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 2fk0_1_Q DATA FIRST_RESID 10 DATA SEQUENCE GDQICIGYHN NSTEQVDTIX XMEKNTVTHA QDILEKKHNG KLcLDGVKPL DATA SEQUENCE ILRDcSVAGW LLGNPMcDEF INPEWSYIVE KANPVNLcYP GDFNDYEELK DATA SEQUENCE HLLSRINHFE KIQIISSWSS HEALGVSSAc PYQGKSSFFR NVVWLIKKNS DATA SEQUENCE TYPTIKRSYN NTNQEDLLVL WGIHHPNDAA EQTKLYQNPT TYISVGTSTL DATA SEQUENCE NQRLVPRIAT RSKVNGQSGR MEFFWTILKP NDAINFESNG NFIAPEYAYK DATA SEQUENCE IVKKDSTIMK SELEYGNcNT KcQTPMGAIN SSMPFHNIHP LTIGEcPKYV DATA SEQUENCE KSNRLVLATG LRNSP 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.898 174.900 -0.004 0.000 0.946 10 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 11 D N 0.151 120.549 120.400 -0.004 0.000 2.442 11 D HA 0.692 5.332 4.640 -0.000 0.000 0.254 11 D C -0.171 176.126 176.300 -0.005 0.000 1.069 11 D CA -0.485 53.513 54.000 -0.005 0.000 1.017 11 D CB 1.322 42.120 40.800 -0.004 0.000 1.172 11 D HN 0.288 nan 8.370 nan 0.000 0.561 12 Q N 0.158 119.955 119.800 -0.006 0.000 2.269 12 Q HA 0.523 4.863 4.340 -0.000 0.000 0.263 12 Q C -1.335 174.661 176.000 -0.007 0.000 0.983 12 Q CA -0.154 55.645 55.803 -0.006 0.000 0.777 12 Q CB 2.026 30.759 28.738 -0.008 0.000 1.273 12 Q HN 0.364 nan 8.270 nan 0.000 0.440 13 I N 1.975 122.542 120.570 -0.005 0.000 2.359 13 I HA 0.537 4.707 4.170 -0.000 0.000 0.294 13 I C -0.373 175.742 176.117 -0.003 0.000 0.987 13 I CA -0.410 60.888 61.300 -0.004 0.000 1.225 13 I CB 1.079 39.078 38.000 -0.001 0.000 1.366 13 I HN 0.609 nan 8.210 nan 0.000 0.466 14 C N 5.470 124.767 119.300 -0.005 0.000 3.205 14 C HA 0.706 5.166 4.460 -0.000 0.000 0.372 14 C C -0.516 174.475 174.990 0.001 0.000 1.892 14 C CA -0.645 58.369 59.018 -0.006 0.000 1.516 14 C CB 1.697 29.425 27.740 -0.019 0.000 2.371 14 C HN 0.518 nan 8.230 nan 0.000 0.468 15 I N 0.731 121.302 120.570 0.002 0.000 2.571 15 I HA 0.635 4.805 4.170 -0.000 0.000 0.289 15 I C 0.032 176.143 176.117 -0.010 0.000 1.115 15 I CA 0.350 61.665 61.300 0.026 0.000 1.045 15 I CB 1.675 39.715 38.000 0.066 0.000 1.238 15 I HN 0.815 nan 8.210 nan 0.000 0.424 16 G N 4.882 113.669 108.800 -0.022 0.000 2.719 16 G HA2 0.636 4.596 3.960 -0.000 0.000 0.298 16 G HA3 0.636 4.596 3.960 -0.000 0.000 0.298 16 G C -1.776 173.096 174.900 -0.046 0.000 1.411 16 G CA -0.582 44.414 45.100 -0.173 0.000 0.991 16 G HN 0.414 nan 8.290 nan 0.000 0.509 17 Y N -0.082 120.229 120.300 0.018 0.000 2.360 17 Y HA 0.625 5.175 4.550 0.000 0.000 0.337 17 Y C 0.870 176.816 175.900 0.076 0.000 1.039 17 Y CA -1.348 56.778 58.100 0.043 0.000 1.109 17 Y CB 0.855 39.336 38.460 0.035 0.000 1.201 17 Y HN 0.777 nan 8.280 nan 0.000 0.458 18 H N 2.657 121.796 119.070 0.114 0.000 2.942 18 H HA 0.065 4.621 4.556 -0.000 0.000 0.384 18 H C -0.588 174.762 175.328 0.036 0.000 1.438 18 H CA 1.203 57.283 56.048 0.054 0.000 1.453 18 H CB 0.419 30.223 29.762 0.070 0.000 1.451 18 H HN 0.964 nan 8.280 nan 0.000 0.604 19 N N 0.071 118.877 118.700 0.177 0.000 8.315 19 N HA -0.096 4.644 4.740 -0.000 0.000 0.058 19 N C -2.245 173.260 175.510 -0.008 0.000 0.808 19 N CA -0.432 52.668 53.050 0.083 0.000 1.355 19 N CB -1.064 37.467 38.487 0.074 0.000 1.077 19 N HN 0.656 nan 8.380 nan 0.000 1.424 20 N N 0.657 119.363 118.700 0.010 0.000 2.452 20 N HA 0.361 5.101 4.740 -0.000 0.000 0.266 20 N C -0.644 174.859 175.510 -0.012 0.000 1.209 20 N CA 0.001 53.048 53.050 -0.005 0.000 0.929 20 N CB 1.223 39.712 38.487 0.003 0.000 1.063 20 N HN 0.758 nan 8.380 nan 0.000 0.472 21 S N 0.498 116.184 115.700 -0.025 0.000 2.855 21 S HA 0.016 4.486 4.470 -0.000 0.000 0.140 21 S C 0.334 174.919 174.600 -0.026 0.000 1.025 21 S CA -0.308 57.878 58.200 -0.023 0.000 1.053 21 S CB -1.046 62.134 63.200 -0.034 0.000 1.695 21 S HN 0.654 nan 8.310 nan 0.000 0.502 22 T N -0.243 114.301 114.554 -0.017 0.000 3.320 22 T HA 0.018 4.368 4.350 -0.000 0.000 0.258 22 T C 0.597 175.288 174.700 -0.015 0.000 1.176 22 T CA 0.255 62.345 62.100 -0.016 0.000 1.037 22 T CB -0.378 68.484 68.868 -0.010 0.000 0.958 22 T HN 0.688 nan 8.240 nan 0.000 0.545 23 E N 1.610 121.802 120.200 -0.013 0.000 2.481 23 E HA -0.026 4.324 4.350 -0.000 0.000 0.263 23 E C -0.379 176.212 176.600 -0.015 0.000 0.992 23 E CA 0.342 56.735 56.400 -0.011 0.000 0.938 23 E CB 0.519 30.216 29.700 -0.005 0.000 0.933 23 E HN 0.645 nan 8.360 nan 0.000 0.453 24 Q N 1.054 120.846 119.800 -0.014 0.000 2.171 24 Q HA 0.608 4.948 4.340 -0.000 0.000 0.217 24 Q C -0.306 175.683 176.000 -0.018 0.000 0.995 24 Q CA -0.840 54.953 55.803 -0.017 0.000 0.979 24 Q CB 1.832 30.561 28.738 -0.016 0.000 1.152 24 Q HN 0.496 nan 8.270 nan 0.000 0.525 25 V N -1.077 118.824 119.914 -0.021 0.000 3.076 25 V HA 0.424 4.544 4.120 -0.000 0.000 0.311 25 V C -1.864 174.214 176.094 -0.027 0.000 1.461 25 V CA -0.573 61.713 62.300 -0.024 0.000 1.029 25 V CB 2.808 34.617 31.823 -0.023 0.000 1.061 25 V HN 0.791 nan 8.190 nan 0.000 0.474 26 D N 0.184 120.566 120.400 -0.030 0.000 2.859 26 D HA 0.711 5.351 4.640 -0.000 0.000 0.223 26 D C -1.283 174.998 176.300 -0.032 0.000 1.218 26 D CA 0.026 54.008 54.000 -0.031 0.000 0.850 26 D CB 2.531 43.310 40.800 -0.035 0.000 1.656 26 D HN 0.620 nan 8.370 nan 0.000 0.484 27 T N 1.072 115.609 114.554 -0.029 0.000 2.821 27 T HA 0.319 4.669 4.350 -0.000 0.000 0.306 27 T C 0.498 175.183 174.700 -0.025 0.000 1.313 27 T CA -0.598 61.485 62.100 -0.028 0.000 1.012 27 T CB 1.348 70.200 68.868 -0.027 0.000 1.298 27 T HN 0.183 nan 8.240 nan 0.000 0.502 32 E N 1.111 121.301 120.200 -0.018 0.000 2.234 32 E HA 0.460 4.810 4.350 -0.000 0.000 0.266 32 E C -1.312 175.276 176.600 -0.019 0.000 0.877 32 E CA -0.595 55.795 56.400 -0.017 0.000 0.758 32 E CB 2.292 31.982 29.700 -0.017 0.000 1.170 32 E HN 0.012 nan 8.360 nan 0.000 0.415 33 K N 2.368 122.757 120.400 -0.018 0.000 2.098 33 K HA 0.415 4.735 4.320 -0.000 0.000 0.258 33 K C -0.606 175.983 176.600 -0.018 0.000 0.973 33 K CA -0.893 55.383 56.287 -0.020 0.000 0.898 33 K CB 0.766 33.254 32.500 -0.019 0.000 1.057 33 K HN 0.465 nan 8.250 nan 0.000 0.447 34 N N 1.021 119.710 118.700 -0.019 0.000 4.088 34 N HA -0.126 4.614 4.740 -0.000 0.000 0.318 34 N C -1.513 173.986 175.510 -0.017 0.000 2.184 34 N CA 0.816 53.855 53.050 -0.018 0.000 3.032 34 N CB -0.263 38.215 38.487 -0.015 0.000 0.280 34 N HN 0.702 nan 8.380 nan 0.000 0.793 35 T N 1.382 115.925 114.554 -0.018 0.000 2.971 35 T HA 0.692 5.042 4.350 -0.000 0.000 0.304 35 T C -0.365 174.320 174.700 -0.026 0.000 1.038 35 T CA -0.564 61.524 62.100 -0.020 0.000 1.007 35 T CB 2.437 71.296 68.868 -0.015 0.000 1.055 35 T HN 0.306 nan 8.240 nan 0.000 0.451 36 V N 1.822 121.714 119.914 -0.037 0.000 3.087 36 V HA 0.331 4.451 4.120 -0.000 0.000 0.306 36 V C 1.301 177.336 176.094 -0.098 0.000 1.187 36 V CA -0.845 61.424 62.300 -0.051 0.000 0.999 36 V CB 2.340 34.140 31.823 -0.039 0.000 1.049 36 V HN 1.025 nan 8.190 nan 0.000 0.431 37 T N 1.203 115.671 114.554 -0.144 0.000 2.570 37 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 37 T C 0.516 174.875 174.700 -0.569 0.000 1.071 37 T CA 1.835 63.726 62.100 -0.348 0.000 1.172 37 T CB -0.240 68.429 68.868 -0.333 0.000 0.864 37 T HN 0.711 nan 8.240 nan 0.000 0.421 38 H N -1.116 117.923 119.070 -0.053 0.000 2.931 38 H HA 0.803 5.359 4.556 -0.000 0.000 0.331 38 H C 0.031 175.336 175.328 -0.038 0.000 1.273 38 H CA -0.456 55.561 56.048 -0.052 0.000 1.171 38 H CB 1.756 31.481 29.762 -0.062 0.000 1.898 38 H HN 0.413 nan 8.280 nan 0.000 0.562 39 A N -0.168 122.727 122.820 0.124 0.000 3.201 39 A HA 0.628 4.948 4.320 -0.000 0.000 0.303 39 A C -1.587 176.012 177.584 0.024 0.000 1.173 39 A CA -0.458 51.606 52.037 0.045 0.000 0.621 39 A CB 2.459 21.472 19.000 0.021 0.000 1.468 39 A HN 0.527 nan 8.150 nan 0.000 0.632 40 Q N -0.152 119.650 119.800 0.003 0.000 2.805 40 Q HA 0.238 4.578 4.340 -0.000 0.000 0.257 40 Q C -2.311 173.683 176.000 -0.011 0.000 0.977 40 Q CA -0.520 55.280 55.803 -0.004 0.000 0.901 40 Q CB 1.315 30.049 28.738 -0.008 0.000 1.778 40 Q HN 0.946 nan 8.270 nan 0.000 0.441 41 D N 4.114 124.512 120.400 -0.004 0.000 2.339 41 D HA 0.047 4.687 4.640 -0.000 0.000 0.256 41 D C 0.565 176.867 176.300 0.004 0.000 1.214 41 D CA -0.134 53.864 54.000 -0.004 0.000 0.877 41 D CB 0.928 41.734 40.800 0.010 0.000 1.111 41 D HN 0.485 nan 8.370 nan 0.000 0.478 42 I N 2.027 122.578 120.570 -0.031 0.000 2.480 42 I HA -0.032 4.138 4.170 -0.000 0.000 0.251 42 I C 1.166 177.311 176.117 0.046 0.000 1.124 42 I CA 0.315 61.593 61.300 -0.037 0.000 1.444 42 I CB -0.343 37.515 38.000 -0.237 0.000 1.098 42 I HN 0.447 nan 8.210 nan 0.000 0.428 43 L N 1.475 122.696 121.223 -0.002 0.000 2.265 43 L HA 0.244 4.584 4.340 -0.000 0.000 0.288 43 L C 0.137 177.060 176.870 0.089 0.000 1.058 43 L CA -0.138 54.737 54.840 0.057 0.000 0.809 43 L CB 0.892 42.932 42.059 -0.031 0.000 1.179 43 L HN -0.047 nan 8.230 nan 0.000 0.429 44 E N 3.258 123.550 120.200 0.153 0.000 2.312 44 E HA 0.379 4.729 4.350 -0.000 0.000 0.259 44 E C -0.074 176.599 176.600 0.122 0.000 1.122 44 E CA 0.024 56.504 56.400 0.134 0.000 0.922 44 E CB 0.859 30.656 29.700 0.160 0.000 1.109 44 E HN 0.605 nan 8.360 nan 0.000 0.442 45 K N -0.169 120.299 120.400 0.114 0.000 2.504 45 K HA 0.105 4.425 4.320 -0.000 0.000 0.189 45 K C -0.466 176.202 176.600 0.112 0.000 1.803 45 K CA -0.317 56.029 56.287 0.098 0.000 1.040 45 K CB 0.332 32.862 32.500 0.051 0.000 1.587 45 K HN 0.208 nan 8.250 nan 0.000 0.584 46 K N 2.464 122.923 120.400 0.099 0.000 2.414 46 K HA 0.250 4.570 4.320 -0.000 0.000 0.251 46 K C -0.956 175.693 176.600 0.083 0.000 1.037 46 K CA -0.488 55.827 56.287 0.045 0.000 0.980 46 K CB 0.560 33.066 32.500 0.010 0.000 1.280 46 K HN 0.249 nan 8.250 nan 0.000 0.451 47 H N 0.411 119.510 119.070 0.048 0.000 2.585 47 H HA 0.366 4.922 4.556 -0.000 0.000 0.338 47 H C 0.047 175.387 175.328 0.020 0.000 1.295 47 H CA -0.770 55.301 56.048 0.039 0.000 1.356 47 H CB 0.684 30.480 29.762 0.056 0.000 1.736 47 H HN 0.499 nan 8.280 nan 0.000 0.629 48 N N -1.096 117.659 118.700 0.092 0.000 2.214 48 N HA 0.184 4.924 4.740 -0.000 0.000 0.214 48 N C 1.258 176.793 175.510 0.042 0.000 1.132 48 N CA 0.106 53.161 53.050 0.009 0.000 0.856 48 N CB 0.868 39.369 38.487 0.024 0.000 1.020 48 N HN 1.046 nan 8.380 nan 0.000 0.509 49 G N -0.210 108.696 108.800 0.178 0.000 2.507 49 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.240 49 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.240 49 G C 0.159 175.131 174.900 0.120 0.000 1.119 49 G CA 0.917 46.115 45.100 0.163 0.000 0.664 49 G HN 0.477 nan 8.290 nan 0.000 0.516 50 K N -0.009 120.431 120.400 0.067 0.000 2.132 50 K HA 0.796 5.116 4.320 -0.000 0.000 0.241 50 K C -0.067 176.549 176.600 0.027 0.000 1.000 50 K CA -0.668 55.636 56.287 0.029 0.000 0.911 50 K CB 1.314 33.807 32.500 -0.011 0.000 1.093 50 K HN 0.130 nan 8.250 nan 0.000 0.460 51 L N 2.694 123.934 121.223 0.028 0.000 2.298 51 L HA 0.295 4.635 4.340 -0.000 0.000 0.284 51 L C -0.348 176.575 176.870 0.088 0.000 1.013 51 L CA -0.431 54.452 54.840 0.071 0.000 0.824 51 L CB 0.591 42.701 42.059 0.085 0.000 1.221 51 L HN 0.897 nan 8.230 nan 0.000 0.418 52 c N 4.789 123.466 118.600 0.128 0.000 3.102 52 c HA 0.438 5.008 4.570 -0.000 0.000 0.102 52 c C 1.067 175.182 174.090 0.042 0.000 2.375 52 c CA -0.429 55.916 56.329 0.026 0.000 1.250 52 c CB 0.712 43.223 42.510 0.002 0.000 2.109 52 c HN 0.810 nan 8.230 nan 0.000 0.467 53 L N -0.481 120.756 121.223 0.024 0.000 1.433 53 L HA 0.154 4.494 4.340 -0.000 0.000 0.079 53 L C 1.256 178.157 176.870 0.052 0.000 1.532 53 L CA 1.092 55.993 54.840 0.101 0.000 1.090 53 L CB -1.327 40.927 42.059 0.326 0.000 2.182 53 L HN 0.365 nan 8.230 nan 0.000 0.440 54 D N 0.753 121.183 120.400 0.051 0.000 2.220 54 D HA -0.053 4.587 4.640 -0.000 0.000 0.198 54 D C 1.359 177.656 176.300 -0.004 0.000 1.001 54 D CA 2.630 56.643 54.000 0.022 0.000 0.875 54 D CB 0.007 40.811 40.800 0.007 0.000 0.921 54 D HN 0.811 nan 8.370 nan 0.000 0.454 55 G N -2.407 106.386 108.800 -0.012 0.000 2.198 55 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.156 55 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.156 55 G C -0.228 174.653 174.900 -0.032 0.000 1.012 55 G CA 0.033 45.120 45.100 -0.021 0.000 0.692 55 G HN 0.289 nan 8.290 nan 0.000 0.492 56 V N 0.420 120.308 119.914 -0.042 0.000 2.841 56 V HA 0.562 4.682 4.120 -0.000 0.000 0.310 56 V C -0.413 175.633 176.094 -0.080 0.000 1.090 56 V CA -1.390 60.871 62.300 -0.065 0.000 0.930 56 V CB 2.076 33.850 31.823 -0.083 0.000 1.014 56 V HN 0.322 nan 8.190 nan 0.000 0.425 57 K N 5.449 125.809 120.400 -0.067 0.000 2.349 57 K HA 0.420 4.740 4.320 -0.000 0.000 0.289 57 K C -2.547 173.982 176.600 -0.118 0.000 1.064 57 K CA -1.203 55.048 56.287 -0.059 0.000 0.947 57 K CB 0.258 32.738 32.500 -0.034 0.000 1.007 57 K HN 0.384 nan 8.250 nan 0.000 0.478 58 P HA 0.144 nan 4.420 nan 0.000 0.280 58 P C -0.912 176.236 177.300 -0.253 0.000 1.272 58 P CA -0.839 62.036 63.100 -0.376 0.000 0.819 58 P CB 0.754 31.843 31.700 -1.017 0.000 1.122 59 L N 1.877 122.908 121.223 -0.319 0.000 2.328 59 L HA 0.324 4.664 4.340 -0.000 0.000 0.280 59 L C -0.142 176.510 176.870 -0.362 0.000 1.111 59 L CA -0.006 54.579 54.840 -0.425 0.000 0.909 59 L CB -1.193 40.347 42.059 -0.865 0.000 1.277 59 L HN 0.183 nan 8.230 nan 0.000 0.433 60 I N 5.774 126.203 120.570 -0.235 0.000 2.448 60 I HA 0.149 4.319 4.170 -0.000 0.000 0.284 60 I C -0.693 175.330 176.117 -0.157 0.000 1.135 60 I CA -0.550 60.660 61.300 -0.151 0.000 1.207 60 I CB 0.098 38.065 38.000 -0.055 0.000 1.548 60 I HN 0.332 nan 8.210 nan 0.000 0.543 61 L N 2.769 123.858 121.223 -0.223 0.000 2.302 61 L HA 0.485 4.825 4.340 -0.000 0.000 0.285 61 L C 1.099 177.906 176.870 -0.105 0.000 1.090 61 L CA -0.218 54.514 54.840 -0.179 0.000 0.866 61 L CB 0.053 41.946 42.059 -0.277 0.000 1.244 61 L HN 0.287 nan 8.230 nan 0.000 0.435 62 R N 0.907 121.370 120.500 -0.062 0.000 2.073 62 R HA 0.006 4.346 4.340 -0.000 0.000 0.229 62 R C 0.616 176.903 176.300 -0.022 0.000 1.120 62 R CA 1.344 57.420 56.100 -0.039 0.000 0.967 62 R CB -0.266 30.020 30.300 -0.023 0.000 0.862 62 R HN 0.629 nan 8.270 nan 0.000 0.436 63 D N -1.123 119.272 120.400 -0.009 0.000 2.423 63 D HA 0.112 4.752 4.640 -0.000 0.000 0.212 63 D C -0.165 176.144 176.300 0.015 0.000 1.060 63 D CA 0.124 54.126 54.000 0.004 0.000 0.872 63 D CB 0.299 41.104 40.800 0.009 0.000 1.012 63 D HN 0.056 nan 8.370 nan 0.000 0.503 64 c N 1.499 120.112 118.600 0.023 0.000 2.604 64 c HA 0.546 5.116 4.570 -0.000 0.000 0.396 64 c C 1.152 175.268 174.090 0.043 0.000 1.282 64 c CA -0.504 55.855 56.329 0.050 0.000 2.292 64 c CB 0.300 42.864 42.510 0.091 0.000 2.633 64 c HN 0.376 nan 8.230 nan 0.000 0.620 65 S N 1.459 117.202 115.700 0.072 0.000 2.745 65 S HA 0.421 4.891 4.470 -0.000 0.000 0.292 65 S C 0.839 175.537 174.600 0.162 0.000 1.127 65 S CA -0.583 57.671 58.200 0.089 0.000 1.007 65 S CB 0.497 63.753 63.200 0.093 0.000 1.165 65 S HN 0.474 nan 8.310 nan 0.000 0.544 66 V N 1.183 121.225 119.914 0.213 0.000 2.407 66 V HA -0.116 4.004 4.120 -0.000 0.000 0.248 66 V C 2.968 179.209 176.094 0.245 0.000 1.055 66 V CA 2.221 64.698 62.300 0.296 0.000 1.049 66 V CB -1.973 29.940 31.823 0.150 0.000 0.662 66 V HN 0.944 nan 8.190 nan 0.000 0.455 67 A N 0.948 123.857 122.820 0.149 0.000 1.845 67 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 67 A C 2.493 180.048 177.584 -0.047 0.000 1.195 67 A CA 2.109 54.099 52.037 -0.079 0.000 0.616 67 A CB -1.507 17.264 19.000 -0.382 0.000 0.832 67 A HN 0.502 nan 8.150 nan 0.000 0.443 68 G N -1.400 107.416 108.800 0.027 0.000 2.491 68 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 68 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 68 G C 1.408 176.377 174.900 0.115 0.000 1.180 68 G CA 1.394 46.547 45.100 0.088 0.000 0.774 68 G HN 0.731 nan 8.290 nan 0.000 0.562 69 W N 1.072 122.348 121.300 -0.041 0.000 2.354 69 W HA 0.033 4.693 4.660 0.000 0.000 0.315 69 W C 2.295 178.777 176.519 -0.061 0.000 1.206 69 W CA 1.347 58.663 57.345 -0.050 0.000 1.290 69 W CB -0.616 28.794 29.460 -0.084 0.000 1.152 69 W HN 0.124 nan 8.180 nan 0.000 0.489 70 L N -0.155 120.779 121.223 -0.482 0.000 2.156 70 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 70 L C 2.188 178.816 176.870 -0.403 0.000 1.095 70 L CA 0.528 54.871 54.840 -0.829 0.000 0.770 70 L CB -0.686 40.945 42.059 -0.714 0.000 0.914 70 L HN 0.065 nan 8.230 nan 0.000 0.439 71 L N -1.196 119.856 121.223 -0.285 0.000 2.399 71 L HA 0.099 4.439 4.340 -0.000 0.000 0.206 71 L C 1.053 177.864 176.870 -0.099 0.000 1.261 71 L CA 0.917 55.601 54.840 -0.260 0.000 2.863 71 L CB -0.378 41.348 42.059 -0.556 0.000 2.728 71 L HN 0.102 nan 8.230 nan 0.000 1.097 72 G N -0.695 108.116 108.800 0.018 0.000 5.233 72 G HA2 0.051 4.011 3.960 -0.000 0.000 0.203 72 G HA3 0.051 4.011 3.960 -0.000 0.000 0.203 72 G C -0.728 174.206 174.900 0.056 0.000 0.734 72 G CA -0.481 44.646 45.100 0.045 0.000 0.662 72 G HN 0.191 nan 8.290 nan 0.000 0.468 73 N N 2.441 121.201 118.700 0.100 0.000 2.394 73 N HA 0.050 4.790 4.740 -0.000 0.000 0.277 73 N C -0.898 174.593 175.510 -0.032 0.000 1.346 73 N CA -1.258 51.791 53.050 -0.002 0.000 0.910 73 N CB 1.702 40.223 38.487 0.057 0.000 1.201 73 N HN 0.141 nan 8.380 nan 0.000 0.488 74 P HA -0.124 nan 4.420 nan 0.000 0.231 74 P C 0.471 177.784 177.300 0.022 0.000 1.158 74 P CA 1.011 64.064 63.100 -0.077 0.000 0.763 74 P CB 0.007 31.671 31.700 -0.060 0.000 0.805 75 M N -2.312 117.323 119.600 0.059 0.000 3.252 75 M HA 0.433 4.913 4.480 -0.000 0.000 0.252 75 M C -0.587 175.760 176.300 0.079 0.000 1.162 75 M CA -0.240 55.123 55.300 0.105 0.000 1.063 75 M CB -0.529 32.116 32.600 0.074 0.000 1.238 75 M HN -0.221 nan 8.290 nan 0.000 0.564 76 c N 0.267 118.910 118.600 0.073 0.000 3.272 76 c HA 0.681 5.251 4.570 -0.000 0.000 0.363 76 c C -1.625 172.519 174.090 0.089 0.000 1.514 76 c CA -0.449 55.932 56.329 0.086 0.000 1.185 76 c CB 2.588 45.163 42.510 0.109 0.000 1.716 76 c HN 0.832 nan 8.230 nan 0.000 0.440 77 D N -0.142 120.340 120.400 0.136 0.000 2.756 77 D HA 0.304 4.944 4.640 -0.000 0.000 0.226 77 D C -0.343 176.104 176.300 0.245 0.000 1.186 77 D CA -0.286 53.813 54.000 0.166 0.000 0.845 77 D CB 0.944 41.854 40.800 0.183 0.000 1.610 77 D HN 0.663 nan 8.370 nan 0.000 0.465 78 E N 1.086 121.423 120.200 0.229 0.000 2.451 78 E HA 0.011 4.361 4.350 -0.000 0.000 0.194 78 E C 0.017 176.776 176.600 0.264 0.000 1.027 78 E CA -0.503 56.062 56.400 0.276 0.000 0.914 78 E CB -0.392 29.413 29.700 0.176 0.000 1.054 78 E HN 0.417 nan 8.360 nan 0.000 0.461 79 F N 2.185 122.196 119.950 0.102 0.000 2.502 79 F HA 0.129 4.656 4.527 -0.000 0.000 0.298 79 F C 1.557 177.404 175.800 0.079 0.000 1.111 79 F CA 0.396 58.440 58.000 0.073 0.000 1.445 79 F CB 0.067 39.093 39.000 0.044 0.000 1.081 79 F HN 0.067 nan 8.300 nan 0.000 0.558 80 I N 0.539 121.213 120.570 0.172 0.000 3.600 80 I HA 0.034 4.204 4.170 -0.000 0.000 0.300 80 I C 0.399 176.624 176.117 0.179 0.000 1.284 80 I CA -0.343 61.011 61.300 0.090 0.000 1.259 80 I CB -1.627 36.414 38.000 0.068 0.000 1.081 80 I HN 0.087 nan 8.210 nan 0.000 0.465 81 N N 3.086 121.879 118.700 0.155 0.000 2.371 81 N HA 0.155 4.895 4.740 -0.000 0.000 0.243 81 N C -1.968 173.585 175.510 0.071 0.000 1.287 81 N CA -0.915 52.323 53.050 0.314 0.000 0.911 81 N CB 0.305 38.905 38.487 0.189 0.000 1.142 81 N HN 0.156 nan 8.380 nan 0.000 0.451 82 P HA 0.363 nan 4.420 nan 0.000 0.305 82 P C -0.914 176.129 177.300 -0.428 0.000 1.600 82 P CA 0.228 63.061 63.100 -0.445 0.000 1.319 82 P CB 0.750 32.346 31.700 -0.174 0.000 1.608 83 E N 0.306 120.179 120.200 -0.544 0.000 2.532 83 E HA 0.301 4.651 4.350 -0.000 0.000 0.289 83 E C -2.013 174.458 176.600 -0.216 0.000 1.165 83 E CA -0.713 55.466 56.400 -0.368 0.000 0.926 83 E CB 0.653 30.210 29.700 -0.239 0.000 1.164 83 E HN -0.004 nan 8.360 nan 0.000 0.436 84 W N 2.600 123.804 121.300 -0.159 0.000 2.915 84 W HA 0.626 5.286 4.660 -0.000 0.000 0.337 84 W C 0.127 176.527 176.519 -0.198 0.000 1.102 84 W CA -0.544 56.684 57.345 -0.194 0.000 1.224 84 W CB 0.417 29.767 29.460 -0.184 0.000 1.416 84 W HN 0.304 nan 8.180 nan 0.000 0.503 85 S N 1.387 117.068 115.700 -0.032 0.000 2.338 85 S HA -0.030 4.440 4.470 -0.000 0.000 0.218 85 S C -0.297 174.354 174.600 0.084 0.000 1.032 85 S CA 1.566 59.704 58.200 -0.104 0.000 0.999 85 S CB -0.770 62.201 63.200 -0.383 0.000 0.905 85 S HN 0.622 nan 8.310 nan 0.000 0.439 86 Y N -0.233 120.158 120.300 0.152 0.000 2.609 86 Y HA 0.709 5.259 4.550 -0.000 0.000 0.336 86 Y C -0.947 174.855 175.900 -0.163 0.000 1.129 86 Y CA -2.588 55.543 58.100 0.051 0.000 1.040 86 Y CB 0.308 38.752 38.460 -0.026 0.000 1.310 86 Y HN 0.079 nan 8.280 nan 0.000 0.460 87 I N -0.134 120.375 120.570 -0.101 0.000 2.532 87 I HA 0.743 4.913 4.170 -0.000 0.000 0.292 87 I C -0.885 175.159 176.117 -0.121 0.000 1.014 87 I CA -0.869 60.232 61.300 -0.331 0.000 1.340 87 I CB 1.538 39.239 38.000 -0.498 0.000 1.422 87 I HN 0.420 nan 8.210 nan 0.000 0.528 88 V N 5.165 124.978 119.914 -0.168 0.000 2.439 88 V HA 0.328 4.448 4.120 -0.000 0.000 0.277 88 V C -0.291 175.720 176.094 -0.139 0.000 1.008 88 V CA -0.430 61.812 62.300 -0.097 0.000 0.846 88 V CB 0.747 32.562 31.823 -0.013 0.000 1.031 88 V HN 0.868 nan 8.190 nan 0.000 0.441 89 E N 4.939 125.059 120.200 -0.133 0.000 2.130 89 E HA 0.333 4.683 4.350 -0.000 0.000 0.284 89 E C -0.151 176.403 176.600 -0.075 0.000 1.018 89 E CA -0.762 55.573 56.400 -0.107 0.000 0.817 89 E CB 0.700 30.338 29.700 -0.102 0.000 1.078 89 E HN 0.411 nan 8.360 nan 0.000 0.396 90 K N 1.920 122.286 120.400 -0.057 0.000 2.414 90 K HA 0.050 4.370 4.320 -0.000 0.000 0.272 90 K C -0.168 176.413 176.600 -0.033 0.000 0.993 90 K CA -0.054 56.208 56.287 -0.042 0.000 0.964 90 K CB 0.567 33.049 32.500 -0.029 0.000 0.925 90 K HN 0.593 nan 8.250 nan 0.000 0.487 91 A N 4.970 127.773 122.820 -0.029 0.000 2.666 91 A HA -0.094 4.226 4.320 -0.000 0.000 0.289 91 A C 0.560 178.138 177.584 -0.011 0.000 1.478 91 A CA 0.481 52.505 52.037 -0.022 0.000 1.079 91 A CB -1.470 17.519 19.000 -0.017 0.000 1.015 91 A HN 0.894 nan 8.150 nan 0.000 0.582 92 N N 1.285 119.981 118.700 -0.006 0.000 2.501 92 N HA -0.122 4.618 4.740 -0.000 0.000 0.291 92 N C -2.476 173.038 175.510 0.006 0.000 1.304 92 N CA 0.494 53.549 53.050 0.007 0.000 0.686 92 N CB -1.472 37.022 38.487 0.012 0.000 0.924 92 N HN 0.442 nan 8.380 nan 0.000 0.533 93 P HA 0.052 nan 4.420 nan 0.000 0.271 93 P C 1.326 178.631 177.300 0.009 0.000 1.244 93 P CA -0.629 62.474 63.100 0.004 0.000 0.793 93 P CB 0.859 32.561 31.700 0.003 0.000 0.984 94 V N 0.565 120.484 119.914 0.008 0.000 2.295 94 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 94 V C 1.116 177.218 176.094 0.012 0.000 1.049 94 V CA 2.195 64.500 62.300 0.009 0.000 1.024 94 V CB -1.281 30.546 31.823 0.007 0.000 0.648 94 V HN 0.740 nan 8.190 nan 0.000 0.447 95 N N -0.637 118.073 118.700 0.016 0.000 2.361 95 N HA 0.476 5.216 4.740 -0.000 0.000 0.302 95 N C -0.759 174.770 175.510 0.032 0.000 1.074 95 N CA -0.874 52.188 53.050 0.021 0.000 0.850 95 N CB 0.926 39.423 38.487 0.017 0.000 1.228 95 N HN 0.095 nan 8.380 nan 0.000 0.491 96 L N 1.058 122.360 121.223 0.131 0.000 3.741 96 L HA -0.300 4.040 4.340 -0.000 0.000 0.421 96 L C 1.402 178.423 176.870 0.252 0.000 0.871 96 L CA -0.425 54.605 54.840 0.317 0.000 0.813 96 L CB -0.937 41.247 42.059 0.208 0.000 1.331 96 L HN 0.922 nan 8.230 nan 0.000 0.753 97 c N 1.770 120.403 118.600 0.055 0.000 2.422 97 c HA -0.134 4.436 4.570 -0.000 0.000 0.279 97 c C 1.065 175.174 174.090 0.032 0.000 1.305 97 c CA -0.149 56.102 56.329 -0.130 0.000 1.757 97 c CB -0.926 41.367 42.510 -0.362 0.000 1.962 97 c HN 0.645 nan 8.230 nan 0.000 0.499 98 Y N 3.732 124.082 120.300 0.083 0.000 2.328 98 Y HA 0.517 5.066 4.550 -0.000 0.000 0.337 98 Y C -2.078 173.984 175.900 0.271 0.000 1.008 98 Y CA -2.802 55.431 58.100 0.223 0.000 1.129 98 Y CB 0.873 39.533 38.460 0.333 0.000 1.185 98 Y HN 0.084 nan 8.280 nan 0.000 0.476 99 P HA 0.253 nan 4.420 nan 0.000 0.269 99 P C -0.345 177.096 177.300 0.236 0.000 1.211 99 P CA 0.567 63.710 63.100 0.072 0.000 0.781 99 P CB 0.653 32.307 31.700 -0.076 0.000 0.877 100 G N 0.170 109.076 108.800 0.177 0.000 2.348 100 G HA2 0.059 4.019 3.960 -0.000 0.000 0.606 100 G HA3 0.059 4.019 3.960 -0.000 0.000 0.606 100 G C -1.453 173.546 174.900 0.165 0.000 1.466 100 G CA -0.803 44.403 45.100 0.177 0.000 0.950 100 G HN 0.562 nan 8.290 nan 0.000 0.657 101 D N -0.898 119.570 120.400 0.115 0.000 2.371 101 D HA 0.621 5.261 4.640 -0.000 0.000 0.242 101 D C -0.314 176.109 176.300 0.205 0.000 1.218 101 D CA 0.101 54.172 54.000 0.119 0.000 0.945 101 D CB 0.658 41.498 40.800 0.067 0.000 1.137 101 D HN 0.422 nan 8.370 nan 0.000 0.464 102 F N 1.852 121.802 119.950 0.001 0.000 2.577 102 F HA 0.249 4.776 4.527 -0.000 0.000 0.344 102 F C -0.358 175.421 175.800 -0.034 0.000 1.145 102 F CA -1.250 56.751 58.000 0.001 0.000 0.996 102 F CB 0.728 39.629 39.000 -0.165 0.000 1.248 102 F HN 0.242 nan 8.300 nan 0.000 0.447 103 N N 5.093 123.891 118.700 0.164 0.000 2.447 103 N HA 0.010 4.750 4.740 -0.000 0.000 0.263 103 N C -0.333 175.345 175.510 0.280 0.000 1.226 103 N CA 0.785 53.788 53.050 -0.078 0.000 0.906 103 N CB 0.298 38.211 38.487 -0.958 0.000 1.060 103 N HN 0.701 nan 8.380 nan 0.000 0.468 104 D N 1.693 122.234 120.400 0.235 0.000 2.746 104 D HA -0.253 4.387 4.640 -0.000 0.000 0.236 104 D C 0.067 176.556 176.300 0.314 0.000 1.129 104 D CA 0.376 54.600 54.000 0.373 0.000 0.691 104 D CB -1.266 39.918 40.800 0.641 0.000 1.077 104 D HN 0.598 nan 8.370 nan 0.000 0.432 105 Y N 1.016 121.267 120.300 -0.082 0.000 2.070 105 Y HA -0.232 4.318 4.550 -0.000 0.000 0.280 105 Y C 2.103 177.834 175.900 -0.282 0.000 1.148 105 Y CA 2.569 60.386 58.100 -0.473 0.000 1.125 105 Y CB -0.059 38.090 38.460 -0.518 0.000 0.975 105 Y HN 0.069 nan 8.280 nan 0.000 0.492 106 E N -0.124 119.984 120.200 -0.155 0.000 2.152 106 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 106 E C 1.927 178.473 176.600 -0.090 0.000 0.983 106 E CA 1.275 57.556 56.400 -0.198 0.000 0.818 106 E CB -0.191 29.450 29.700 -0.098 0.000 0.758 106 E HN 0.499 nan 8.360 nan 0.000 0.467 107 E N 0.199 120.405 120.200 0.011 0.000 2.274 107 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 107 E C 1.909 178.550 176.600 0.068 0.000 0.996 107 E CA 0.436 56.889 56.400 0.089 0.000 0.840 107 E CB 0.022 29.834 29.700 0.188 0.000 0.772 107 E HN 0.228 nan 8.360 nan 0.000 0.491 108 L N 1.141 122.273 121.223 -0.152 0.000 2.130 108 L HA 0.037 4.377 4.340 -0.000 0.000 0.200 108 L C 2.109 178.767 176.870 -0.353 0.000 1.075 108 L CA 1.573 56.082 54.840 -0.552 0.000 0.768 108 L CB -0.314 41.109 42.059 -1.059 0.000 0.933 108 L HN -0.205 nan 8.230 nan 0.000 0.451 109 K N -1.038 119.128 120.400 -0.389 0.000 2.144 109 K HA -0.339 3.981 4.320 -0.000 0.000 0.209 109 K C 2.192 178.692 176.600 -0.165 0.000 1.047 109 K CA 2.114 58.193 56.287 -0.346 0.000 0.927 109 K CB -0.377 31.806 32.500 -0.527 0.000 0.716 109 K HN 0.592 nan 8.250 nan 0.000 0.454 110 H N 0.144 119.108 119.070 -0.176 0.000 2.293 110 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 110 H C 1.956 177.252 175.328 -0.053 0.000 1.082 110 H CA 1.781 57.774 56.048 -0.091 0.000 1.308 110 H CB -0.160 29.570 29.762 -0.053 0.000 1.375 110 H HN 0.077 nan 8.280 nan 0.000 0.495 111 L N 0.303 121.594 121.223 0.114 0.000 2.263 111 L HA -0.135 4.205 4.340 -0.000 0.000 0.216 111 L C 1.731 178.615 176.870 0.023 0.000 1.111 111 L CA 1.125 56.017 54.840 0.087 0.000 0.773 111 L CB -0.246 41.844 42.059 0.052 0.000 0.906 111 L HN 0.435 nan 8.230 nan 0.000 0.439 112 L N -1.442 119.775 121.223 -0.009 0.000 2.418 112 L HA -0.015 4.325 4.340 -0.000 0.000 0.218 112 L C 2.089 179.013 176.870 0.089 0.000 1.125 112 L CA 0.979 55.867 54.840 0.078 0.000 0.835 112 L CB -0.496 41.613 42.059 0.083 0.000 0.953 112 L HN 0.430 nan 8.230 nan 0.000 0.454 113 S N -1.093 114.595 115.700 -0.020 0.000 2.593 113 S HA -0.034 4.436 4.470 -0.000 0.000 0.217 113 S C 1.710 176.299 174.600 -0.018 0.000 0.966 113 S CA -0.093 58.098 58.200 -0.015 0.000 0.914 113 S CB 0.023 63.156 63.200 -0.113 0.000 0.776 113 S HN 0.216 nan 8.310 nan 0.000 0.523 114 R N 0.937 121.422 120.500 -0.024 0.000 2.362 114 R HA 0.468 4.808 4.340 -0.000 0.000 0.227 114 R C 0.014 176.293 176.300 -0.035 0.000 0.905 114 R CA -0.141 55.944 56.100 -0.026 0.000 1.067 114 R CB -0.005 30.288 30.300 -0.012 0.000 1.078 114 R HN 0.498 nan 8.270 nan 0.000 0.516 115 I N -0.476 120.072 120.570 -0.036 0.000 2.785 115 I HA 0.321 4.491 4.170 -0.000 0.000 0.302 115 I C -0.804 175.134 176.117 -0.300 0.000 1.069 115 I CA -0.499 60.704 61.300 -0.163 0.000 1.045 115 I CB 2.493 40.372 38.000 -0.202 0.000 1.236 115 I HN 0.029 nan 8.210 nan 0.000 0.429 116 N N 3.160 121.481 118.700 -0.632 0.000 2.257 116 N HA 0.227 4.967 4.740 -0.000 0.000 0.200 116 N C -0.890 173.562 175.510 -1.764 0.000 1.163 116 N CA 0.191 52.564 53.050 -1.128 0.000 0.891 116 N CB 0.517 38.627 38.487 -0.630 0.000 1.067 116 N HN 0.594 nan 8.380 nan 0.000 0.497 117 H N -0.852 117.389 119.070 -1.383 0.000 3.057 117 H HA 0.073 4.629 4.556 0.000 0.000 0.295 117 H C -1.429 173.590 175.328 -0.514 0.000 1.131 117 H CA -0.527 54.916 56.048 -1.009 0.000 1.560 117 H CB -0.065 29.365 29.762 -0.554 0.000 2.108 117 H HN -0.156 nan 8.280 nan 0.000 0.487 118 F N 1.710 121.462 119.950 -0.329 0.000 2.378 118 F HA 0.330 4.857 4.527 -0.000 0.000 0.325 118 F C 0.598 176.236 175.800 -0.270 0.000 1.097 118 F CA -0.756 57.162 58.000 -0.137 0.000 1.079 118 F CB 0.904 39.979 39.000 0.125 0.000 1.240 118 F HN 0.419 nan 8.300 nan 0.000 0.519 119 E N 1.540 121.822 120.200 0.137 0.000 2.151 119 E HA 0.218 4.568 4.350 -0.000 0.000 0.275 119 E C -0.954 175.705 176.600 0.098 0.000 0.936 119 E CA -0.740 55.722 56.400 0.104 0.000 0.777 119 E CB 1.088 30.850 29.700 0.104 0.000 1.108 119 E HN 0.433 nan 8.360 nan 0.000 0.401 120 K N 4.711 125.124 120.400 0.021 0.000 2.379 120 K HA 0.188 4.508 4.320 -0.000 0.000 0.284 120 K C -0.633 175.980 176.600 0.021 0.000 1.044 120 K CA -0.334 55.876 56.287 -0.129 0.000 0.974 120 K CB 0.406 32.716 32.500 -0.318 0.000 0.962 120 K HN 0.486 nan 8.250 nan 0.000 0.474 121 I N 3.883 124.487 120.570 0.057 0.000 2.433 121 I HA 0.094 4.264 4.170 -0.000 0.000 0.292 121 I C 0.017 176.168 176.117 0.056 0.000 1.001 121 I CA -0.667 60.695 61.300 0.103 0.000 1.119 121 I CB 1.490 39.528 38.000 0.063 0.000 1.289 121 I HN 0.670 nan 8.210 nan 0.000 0.438 122 Q N 3.825 123.589 119.800 -0.060 0.000 2.301 122 Q HA 0.101 4.441 4.340 -0.000 0.000 0.262 122 Q C 0.451 176.257 176.000 -0.324 0.000 1.168 122 Q CA 0.185 55.711 55.803 -0.462 0.000 0.908 122 Q CB 0.463 28.983 28.738 -0.364 0.000 1.348 122 Q HN 0.528 nan 8.270 nan 0.000 0.441 123 I N 4.423 124.732 120.570 -0.435 0.000 2.188 123 I HA -0.039 4.131 4.170 -0.000 0.000 0.237 123 I C 0.763 176.599 176.117 -0.468 0.000 1.073 123 I CA 1.130 62.080 61.300 -0.584 0.000 1.359 123 I CB 0.082 37.677 38.000 -0.675 0.000 1.083 123 I HN 0.721 nan 8.210 nan 0.000 0.412 124 I N -4.645 115.681 120.570 -0.407 0.000 3.322 124 I HA 0.391 4.561 4.170 -0.000 0.000 0.313 124 I C 1.491 177.359 176.117 -0.416 0.000 1.129 124 I CA -0.352 60.736 61.300 -0.354 0.000 0.963 124 I CB 1.345 39.123 38.000 -0.370 0.000 1.273 124 I HN 0.086 nan 8.210 nan 0.000 0.473 125 S N 0.458 116.121 115.700 -0.061 0.000 2.860 125 S HA -0.372 4.098 4.470 -0.000 0.000 0.369 125 S C 1.190 175.791 174.600 0.002 0.000 1.562 125 S CA 2.037 60.234 58.200 -0.005 0.000 1.078 125 S CB -2.558 60.639 63.200 -0.006 0.000 0.994 125 S HN 1.210 nan 8.310 nan 0.000 0.469 126 S N 0.104 115.747 115.700 -0.095 0.000 4.053 126 S HA 0.288 4.758 4.470 -0.000 0.000 0.184 126 S C -0.473 174.086 174.600 -0.068 0.000 1.324 126 S CA -0.566 57.583 58.200 -0.084 0.000 0.956 126 S CB -1.403 61.714 63.200 -0.138 0.000 1.503 126 S HN 0.654 nan 8.310 nan 0.000 0.440 127 W N 1.589 122.904 121.300 0.026 0.000 1.683 127 W HA 0.233 4.893 4.660 -0.000 0.000 0.295 127 W C 1.328 177.901 176.519 0.090 0.000 0.865 127 W CA -0.701 56.683 57.345 0.065 0.000 2.079 127 W CB 0.772 30.259 29.460 0.044 0.000 2.263 127 W HN 0.723 nan 8.180 nan 0.000 0.427 128 S N -0.857 115.048 115.700 0.341 0.000 2.419 128 S HA -0.184 4.286 4.470 -0.000 0.000 0.233 128 S C 1.561 176.197 174.600 0.061 0.000 1.016 128 S CA 1.667 59.962 58.200 0.158 0.000 0.974 128 S CB -0.181 63.082 63.200 0.106 0.000 0.786 128 S HN 0.250 nan 8.310 nan 0.000 0.492 129 S N -0.311 115.398 115.700 0.015 0.000 2.561 129 S HA 0.442 4.912 4.470 -0.000 0.000 0.245 129 S C -0.265 173.960 174.600 -0.625 0.000 1.001 129 S CA -0.837 57.200 58.200 -0.271 0.000 1.002 129 S CB -0.432 62.566 63.200 -0.336 0.000 0.805 129 S HN 0.677 nan 8.310 nan 0.000 0.458 130 H N -0.130 118.853 119.070 -0.145 0.000 3.016 130 H HA 0.588 5.144 4.556 -0.000 0.000 0.362 130 H C -1.253 173.985 175.328 -0.150 0.000 1.233 130 H CA -0.706 55.181 56.048 -0.267 0.000 1.124 130 H CB 1.253 30.703 29.762 -0.520 0.000 1.850 130 H HN 0.133 nan 8.280 nan 0.000 0.549 131 E N 1.254 121.438 120.200 -0.026 0.000 2.176 131 E HA 0.629 4.979 4.350 -0.000 0.000 0.267 131 E C -1.361 175.207 176.600 -0.053 0.000 0.893 131 E CA -0.908 55.473 56.400 -0.031 0.000 0.761 131 E CB 1.497 31.152 29.700 -0.074 0.000 1.133 131 E HN 0.717 nan 8.360 nan 0.000 0.409 132 A N 5.707 128.537 122.820 0.015 0.000 3.082 132 A HA 0.238 4.558 4.320 -0.000 0.000 0.328 132 A C 0.626 178.236 177.584 0.044 0.000 1.089 132 A CA -0.468 51.587 52.037 0.031 0.000 0.802 132 A CB -0.212 18.887 19.000 0.166 0.000 1.138 132 A HN 0.860 nan 8.150 nan 0.000 0.474 133 L N 0.438 121.598 121.223 -0.105 0.000 4.703 133 L HA -0.314 4.026 4.340 -0.000 0.000 0.546 133 L C 1.708 178.390 176.870 -0.312 0.000 0.876 133 L CA 1.090 55.831 54.840 -0.166 0.000 0.919 133 L CB 0.084 42.037 42.059 -0.177 0.000 1.752 133 L HN 0.793 nan 8.230 nan 0.000 1.022 134 G N -0.144 108.482 108.800 -0.292 0.000 3.284 134 G HA2 0.359 4.319 3.960 -0.000 0.000 0.251 134 G HA3 0.359 4.319 3.960 -0.000 0.000 0.251 134 G C -0.208 174.630 174.900 -0.104 0.000 0.913 134 G CA -0.034 44.808 45.100 -0.431 0.000 1.947 134 G HN 0.090 nan 8.290 nan 0.000 0.635 135 V N -0.407 119.451 119.914 -0.094 0.000 3.078 135 V HA 0.827 4.947 4.120 -0.000 0.000 0.311 135 V C -0.445 175.783 176.094 0.223 0.000 1.138 135 V CA -0.682 61.711 62.300 0.154 0.000 1.007 135 V CB 2.545 34.425 31.823 0.095 0.000 1.045 135 V HN 0.378 nan 8.190 nan 0.000 0.432 136 S N 0.406 116.299 115.700 0.321 0.000 2.537 136 S HA 0.351 4.821 4.470 -0.000 0.000 0.270 136 S C 0.567 175.297 174.600 0.216 0.000 1.142 136 S CA 0.158 58.541 58.200 0.304 0.000 0.870 136 S CB 1.972 65.468 63.200 0.494 0.000 1.112 136 S HN 1.115 nan 8.310 nan 0.000 0.466 137 S N 2.553 118.348 115.700 0.159 0.000 2.607 137 S HA 0.135 4.605 4.470 -0.000 0.000 0.224 137 S C 1.535 176.190 174.600 0.091 0.000 0.969 137 S CA 0.473 58.736 58.200 0.106 0.000 0.927 137 S CB -0.198 63.049 63.200 0.078 0.000 0.772 137 S HN 0.921 nan 8.310 nan 0.000 0.533 138 A N 0.150 123.044 122.820 0.123 0.000 2.168 138 A HA 0.192 4.512 4.320 -0.000 0.000 0.215 138 A C 0.956 178.563 177.584 0.038 0.000 1.152 138 A CA 0.324 52.408 52.037 0.079 0.000 0.716 138 A CB -0.746 18.310 19.000 0.094 0.000 0.794 138 A HN 0.677 nan 8.150 nan 0.000 0.465 139 c N 1.456 120.089 118.600 0.054 0.000 2.301 139 c HA 0.485 5.055 4.570 -0.000 0.000 0.313 139 c C -2.807 171.314 174.090 0.052 0.000 1.121 139 c CA -1.766 54.557 56.329 -0.009 0.000 1.507 139 c CB 0.577 43.037 42.510 -0.084 0.000 1.975 139 c HN 0.342 nan 8.230 nan 0.000 0.425 140 P HA 0.183 nan 4.420 nan 0.000 0.291 140 P C -0.650 176.719 177.300 0.114 0.000 1.378 140 P CA 0.059 63.200 63.100 0.069 0.000 0.853 140 P CB 0.734 32.455 31.700 0.035 0.000 1.002 141 Y N 4.135 124.437 120.300 0.003 0.000 2.675 141 Y HA 0.097 4.647 4.550 -0.000 0.000 0.446 141 Y C 1.193 177.095 175.900 0.003 0.000 1.418 141 Y CA -0.336 57.765 58.100 0.002 0.000 1.932 141 Y CB 0.146 38.612 38.460 0.009 0.000 1.777 141 Y HN 0.338 nan 8.280 nan 0.000 0.650 142 Q N 1.294 120.578 119.800 -0.861 0.000 2.546 142 Q HA 0.250 4.590 4.340 -0.000 0.000 0.237 142 Q C 0.843 176.710 176.000 -0.222 0.000 1.333 142 Q CA 0.583 56.037 55.803 -0.581 0.000 0.877 142 Q CB -0.874 27.435 28.738 -0.716 0.000 1.629 142 Q HN 0.945 nan 8.270 nan 0.000 0.549 143 G N 2.277 110.998 108.800 -0.131 0.000 2.855 143 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.231 143 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.231 143 G C 0.273 175.164 174.900 -0.014 0.000 1.242 143 G CA 0.534 45.600 45.100 -0.057 0.000 0.789 143 G HN 0.567 nan 8.290 nan 0.000 0.517 144 K N 1.608 122.009 120.400 0.002 0.000 2.457 144 K HA 0.399 4.719 4.320 -0.000 0.000 0.269 144 K C 0.854 177.503 176.600 0.083 0.000 0.969 144 K CA 0.918 57.242 56.287 0.060 0.000 0.921 144 K CB 0.379 32.949 32.500 0.118 0.000 0.940 144 K HN 0.760 nan 8.250 nan 0.000 0.517 145 S N -0.069 115.684 115.700 0.088 0.000 2.449 145 S HA 0.637 5.107 4.470 -0.000 0.000 0.310 145 S C -0.317 174.359 174.600 0.127 0.000 1.096 145 S CA -0.841 57.420 58.200 0.101 0.000 1.095 145 S CB 1.806 65.056 63.200 0.084 0.000 1.007 145 S HN 0.409 nan 8.310 nan 0.000 0.474 146 S N 1.658 117.447 115.700 0.149 0.000 3.728 146 S HA 0.884 5.354 4.470 -0.000 0.000 0.253 146 S C -1.250 173.514 174.600 0.273 0.000 1.032 146 S CA -0.490 57.815 58.200 0.175 0.000 1.323 146 S CB 0.373 63.653 63.200 0.132 0.000 1.223 146 S HN 0.800 nan 8.310 nan 0.000 0.728 147 F N -0.383 119.574 119.950 0.011 0.000 3.169 147 F HA 0.510 5.037 4.527 -0.000 0.000 0.325 147 F C -2.001 173.717 175.800 -0.137 0.000 1.175 147 F CA -1.948 56.030 58.000 -0.037 0.000 0.887 147 F CB 0.265 39.360 39.000 0.159 0.000 1.457 147 F HN 0.447 nan 8.300 nan 0.000 0.496 148 F N 3.386 122.768 119.950 -0.947 0.000 2.516 148 F HA 0.260 4.787 4.527 -0.000 0.000 0.351 148 F C 1.312 177.010 175.800 -0.170 0.000 1.208 148 F CA 0.214 57.864 58.000 -0.584 0.000 1.073 148 F CB -0.141 38.392 39.000 -0.779 0.000 1.203 148 F HN 0.179 nan 8.300 nan 0.000 0.602 149 R N 2.516 123.054 120.500 0.064 0.000 4.779 149 R HA 0.045 4.385 4.340 -0.000 0.000 0.217 149 R C 0.494 176.852 176.300 0.097 0.000 1.934 149 R CA 0.196 56.363 56.100 0.112 0.000 1.623 149 R CB -0.435 29.882 30.300 0.027 0.000 1.364 149 R HN 0.642 nan 8.270 nan 0.000 0.799 150 N N -1.260 117.515 118.700 0.125 0.000 1.983 150 N HA 0.016 4.756 4.740 -0.000 0.000 0.234 150 N C -0.860 174.724 175.510 0.122 0.000 1.339 150 N CA 0.012 53.129 53.050 0.111 0.000 0.826 150 N CB 0.831 39.335 38.487 0.028 0.000 1.156 150 N HN 0.039 nan 8.380 nan 0.000 0.468 151 V N 0.468 120.466 119.914 0.139 0.000 3.193 151 V HA 0.646 4.766 4.120 -0.000 0.000 0.320 151 V C -0.755 175.499 176.094 0.266 0.000 1.112 151 V CA -0.656 61.738 62.300 0.158 0.000 1.026 151 V CB 2.042 33.949 31.823 0.139 0.000 1.128 151 V HN -0.178 nan 8.190 nan 0.000 0.452 152 V N 2.225 122.271 119.914 0.220 0.000 2.444 152 V HA 0.364 4.484 4.120 -0.000 0.000 0.294 152 V C -0.842 175.396 176.094 0.239 0.000 1.022 152 V CA -0.699 61.748 62.300 0.244 0.000 0.850 152 V CB 1.507 33.458 31.823 0.214 0.000 0.992 152 V HN 0.840 nan 8.190 nan 0.000 0.426 153 W N 5.992 127.258 121.300 -0.055 0.000 2.313 153 W HA 0.712 5.372 4.660 -0.000 0.000 0.328 153 W C -0.923 175.497 176.519 -0.166 0.000 1.197 153 W CA -1.535 55.647 57.345 -0.272 0.000 1.235 153 W CB 1.136 30.144 29.460 -0.754 0.000 1.158 153 W HN 0.369 nan 8.180 nan 0.000 0.578 154 L N 6.915 128.218 121.223 0.133 0.000 2.372 154 L HA 0.420 4.760 4.340 -0.000 0.000 0.274 154 L C -0.695 176.116 176.870 -0.099 0.000 0.988 154 L CA -0.649 54.150 54.840 -0.069 0.000 0.833 154 L CB 1.296 43.303 42.059 -0.086 0.000 1.236 154 L HN 0.180 nan 8.230 nan 0.000 0.410 155 I N 2.770 123.191 120.570 -0.248 0.000 2.892 155 I HA 0.311 4.481 4.170 -0.000 0.000 0.306 155 I C -0.309 175.670 176.117 -0.229 0.000 1.078 155 I CA -0.706 60.436 61.300 -0.264 0.000 1.032 155 I CB 2.207 39.916 38.000 -0.484 0.000 1.229 155 I HN 0.453 nan 8.210 nan 0.000 0.435 156 K N 3.732 124.024 120.400 -0.179 0.000 2.451 156 K HA 0.200 4.520 4.320 -0.000 0.000 0.280 156 K C -0.588 175.907 176.600 -0.174 0.000 1.020 156 K CA -0.214 55.968 56.287 -0.176 0.000 1.008 156 K CB 0.859 33.340 32.500 -0.030 0.000 0.917 156 K HN 0.452 nan 8.250 nan 0.000 0.478 157 K N 2.538 122.821 120.400 -0.195 0.000 2.166 157 K HA 0.087 4.407 4.320 -0.000 0.000 0.245 157 K C 0.243 176.766 176.600 -0.129 0.000 0.967 157 K CA -0.565 55.628 56.287 -0.156 0.000 0.863 157 K CB 0.835 33.234 32.500 -0.169 0.000 1.107 157 K HN 0.839 nan 8.250 nan 0.000 0.436 158 N N 0.118 118.759 118.700 -0.098 0.000 3.058 158 N HA -0.349 4.391 4.740 -0.000 0.000 0.176 158 N C 0.573 176.046 175.510 -0.062 0.000 0.244 158 N CA 2.561 55.566 53.050 -0.075 0.000 1.993 158 N CB -1.092 37.351 38.487 -0.074 0.000 1.263 158 N HN 0.555 nan 8.380 nan 0.000 0.407 159 S N -3.085 112.580 115.700 -0.058 0.000 4.696 159 S HA 0.151 4.621 4.470 -0.000 0.000 0.185 159 S C -0.495 174.100 174.600 -0.007 0.000 1.139 159 S CA 0.681 58.862 58.200 -0.033 0.000 1.227 159 S CB -0.278 62.908 63.200 -0.022 0.000 1.682 159 S HN 0.490 nan 8.310 nan 0.000 0.551 160 T N 1.708 116.258 114.554 -0.007 0.000 2.855 160 T HA 0.237 4.587 4.350 -0.000 0.000 0.314 160 T C -0.652 174.091 174.700 0.072 0.000 1.077 160 T CA 0.384 62.502 62.100 0.031 0.000 1.095 160 T CB 0.258 69.130 68.868 0.007 0.000 0.987 160 T HN 0.461 nan 8.240 nan 0.000 0.546 161 Y N 1.626 121.902 120.300 -0.041 0.000 2.513 161 Y HA 0.279 4.828 4.550 -0.000 0.000 0.341 161 Y C -2.669 173.218 175.900 -0.022 0.000 1.075 161 Y CA -2.604 55.478 58.100 -0.029 0.000 1.190 161 Y CB 0.819 39.294 38.460 0.025 0.000 1.111 161 Y HN 0.515 nan 8.280 nan 0.000 0.644 162 P HA 0.002 nan 4.420 nan 0.000 0.270 162 P C -0.217 177.186 177.300 0.172 0.000 1.227 162 P CA 0.252 63.427 63.100 0.125 0.000 0.788 162 P CB 0.607 32.338 31.700 0.052 0.000 0.926 163 T N -0.554 114.031 114.554 0.051 0.000 2.870 163 T HA 0.327 4.677 4.350 -0.000 0.000 0.300 163 T C 0.425 175.138 174.700 0.022 0.000 0.989 163 T CA -0.481 61.606 62.100 -0.022 0.000 1.139 163 T CB -0.370 68.477 68.868 -0.036 0.000 0.920 163 T HN 0.125 nan 8.240 nan 0.000 0.537 164 I N 2.879 123.429 120.570 -0.033 0.000 2.638 164 I HA 0.267 4.437 4.170 -0.000 0.000 0.286 164 I C 1.282 177.368 176.117 -0.052 0.000 1.088 164 I CA -0.432 60.840 61.300 -0.047 0.000 1.397 164 I CB 0.975 38.832 38.000 -0.238 0.000 1.414 164 I HN 0.791 nan 8.210 nan 0.000 0.566 165 K N 3.585 124.007 120.400 0.038 0.000 2.554 165 K HA 0.225 4.545 4.320 -0.000 0.000 0.211 165 K C 0.379 177.040 176.600 0.102 0.000 1.226 165 K CA -0.431 55.888 56.287 0.053 0.000 1.025 165 K CB 0.852 33.385 32.500 0.055 0.000 1.021 165 K HN 0.459 nan 8.250 nan 0.000 0.600 166 R N 1.909 122.516 120.500 0.179 0.000 2.679 166 R HA 0.155 4.495 4.340 -0.000 0.000 0.269 166 R C 0.035 176.464 176.300 0.215 0.000 1.076 166 R CA 0.470 56.692 56.100 0.203 0.000 1.160 166 R CB 0.798 31.252 30.300 0.257 0.000 1.054 166 R HN 0.151 nan 8.270 nan 0.000 0.507 167 S N 1.195 117.002 115.700 0.179 0.000 2.732 167 S HA 0.398 4.868 4.470 -0.000 0.000 0.293 167 S C -1.588 173.158 174.600 0.242 0.000 1.159 167 S CA -0.772 57.542 58.200 0.191 0.000 0.847 167 S CB 1.602 64.848 63.200 0.077 0.000 1.169 167 S HN 0.620 nan 8.310 nan 0.000 0.501 168 Y N 1.026 121.365 120.300 0.066 0.000 2.400 168 Y HA 0.449 4.999 4.550 -0.000 0.000 0.335 168 Y C -0.413 175.506 175.900 0.033 0.000 1.066 168 Y CA -0.700 57.432 58.100 0.053 0.000 1.285 168 Y CB 0.995 39.509 38.460 0.090 0.000 1.103 168 Y HN 0.905 nan 8.280 nan 0.000 0.490 169 N N 4.182 122.649 118.700 -0.389 0.000 3.243 169 N HA 0.001 4.741 4.740 -0.000 0.000 0.310 169 N C -0.273 174.967 175.510 -0.450 0.000 1.313 169 N CA -0.174 52.690 53.050 -0.310 0.000 1.204 169 N CB -0.256 38.123 38.487 -0.180 0.000 1.483 169 N HN 0.652 nan 8.380 nan 0.000 0.553 170 N N 0.703 119.068 118.700 -0.559 0.000 2.138 170 N HA -0.164 4.576 4.740 -0.000 0.000 0.271 170 N C -1.071 174.369 175.510 -0.117 0.000 1.272 170 N CA 0.805 53.676 53.050 -0.299 0.000 0.819 170 N CB 0.395 38.947 38.487 0.109 0.000 1.052 170 N HN 0.252 nan 8.380 nan 0.000 0.479 171 T N 0.338 114.851 114.554 -0.068 0.000 3.201 171 T HA 0.409 4.759 4.350 -0.000 0.000 0.338 171 T C -0.806 173.904 174.700 0.017 0.000 1.095 171 T CA -1.032 61.054 62.100 -0.023 0.000 1.426 171 T CB -0.056 68.784 68.868 -0.046 0.000 0.956 171 T HN 0.461 nan 8.240 nan 0.000 0.551 172 N N 1.030 119.756 118.700 0.044 0.000 2.989 172 N HA 0.438 5.178 4.740 -0.000 0.000 0.338 172 N C 1.276 176.813 175.510 0.046 0.000 1.369 172 N CA -0.955 52.127 53.050 0.054 0.000 0.794 172 N CB 1.055 39.591 38.487 0.082 0.000 1.359 172 N HN 0.551 nan 8.380 nan 0.000 0.609 173 Q N -0.000 119.828 119.800 0.048 0.000 2.134 173 Q HA 0.121 4.461 4.340 -0.000 0.000 0.195 173 Q C -0.691 175.343 176.000 0.057 0.000 0.958 173 Q CA 1.013 56.842 55.803 0.044 0.000 0.840 173 Q CB 0.120 28.878 28.738 0.035 0.000 0.918 173 Q HN 0.484 nan 8.270 nan 0.000 0.467 174 E N 2.162 122.404 120.200 0.069 0.000 2.373 174 E HA 0.098 4.448 4.350 -0.000 0.000 0.267 174 E C -0.887 175.780 176.600 0.112 0.000 1.032 174 E CA -0.031 56.422 56.400 0.087 0.000 0.889 174 E CB 0.871 30.629 29.700 0.097 0.000 0.984 174 E HN 0.241 nan 8.360 nan 0.000 0.425 175 D N 0.694 121.167 120.400 0.122 0.000 2.352 175 D HA 0.323 4.963 4.640 -0.000 0.000 0.238 175 D C -0.556 175.859 176.300 0.192 0.000 1.286 175 D CA -0.020 54.070 54.000 0.150 0.000 0.923 175 D CB 0.312 41.203 40.800 0.151 0.000 1.146 175 D HN 0.279 nan 8.370 nan 0.000 0.471 176 L N -1.052 120.302 121.223 0.218 0.000 2.455 176 L HA 0.492 4.832 4.340 -0.000 0.000 0.264 176 L C -1.591 175.445 176.870 0.277 0.000 0.968 176 L CA -1.185 53.804 54.840 0.249 0.000 0.827 176 L CB 1.387 43.588 42.059 0.236 0.000 1.317 176 L HN 0.205 nan 8.230 nan 0.000 0.407 177 L N 5.113 126.504 121.223 0.279 0.000 2.325 177 L HA 0.574 4.914 4.340 -0.000 0.000 0.284 177 L C -0.445 176.597 176.870 0.287 0.000 1.089 177 L CA 0.151 55.157 54.840 0.278 0.000 0.836 177 L CB 0.625 42.769 42.059 0.142 0.000 1.184 177 L HN 0.573 nan 8.230 nan 0.000 0.444 178 V N 5.703 125.837 119.914 0.366 0.000 2.904 178 V HA 0.505 4.625 4.120 -0.000 0.000 0.305 178 V C 0.193 176.538 176.094 0.417 0.000 1.067 178 V CA -0.802 61.745 62.300 0.412 0.000 1.044 178 V CB 1.469 33.635 31.823 0.571 0.000 1.050 178 V HN 0.638 nan 8.190 nan 0.000 0.475 179 L N 2.391 123.851 121.223 0.394 0.000 2.505 179 L HA 0.601 4.941 4.340 -0.000 0.000 0.266 179 L C -1.223 175.848 176.870 0.335 0.000 0.954 179 L CA -0.267 54.701 54.840 0.213 0.000 0.852 179 L CB 1.977 44.074 42.059 0.062 0.000 1.282 179 L HN 0.974 nan 8.230 nan 0.000 0.403 180 W N 2.428 123.829 121.300 0.169 0.000 3.029 180 W HA 0.948 5.608 4.660 -0.000 0.000 0.339 180 W C -0.475 176.072 176.519 0.047 0.000 1.198 180 W CA -0.898 56.475 57.345 0.048 0.000 1.148 180 W CB 1.378 30.911 29.460 0.122 0.000 1.451 180 W HN 0.543 nan 8.180 nan 0.000 0.564 181 G N 0.843 109.633 108.800 -0.016 0.000 2.949 181 G HA2 0.778 4.738 3.960 -0.000 0.000 0.285 181 G HA3 0.778 4.738 3.960 -0.000 0.000 0.285 181 G C -2.063 172.695 174.900 -0.237 0.000 1.395 181 G CA -1.010 43.906 45.100 -0.307 0.000 0.901 181 G HN 0.475 nan 8.290 nan 0.000 0.519 182 I N -0.224 120.144 120.570 -0.336 0.000 2.934 182 I HA 0.403 4.573 4.170 -0.000 0.000 0.306 182 I C -0.749 175.175 176.117 -0.322 0.000 1.110 182 I CA -0.882 60.269 61.300 -0.249 0.000 1.019 182 I CB 1.997 39.896 38.000 -0.169 0.000 1.227 182 I HN 0.637 nan 8.210 nan 0.000 0.434 183 H N 4.585 123.435 119.070 -0.366 0.000 2.469 183 H HA 0.432 4.988 4.556 -0.000 0.000 0.342 183 H C -1.202 173.946 175.328 -0.299 0.000 1.115 183 H CA -0.472 55.431 56.048 -0.241 0.000 1.204 183 H CB 1.263 31.055 29.762 0.050 0.000 1.492 183 H HN 0.494 nan 8.280 nan 0.000 0.499 184 H N 5.362 124.147 119.070 -0.474 0.000 2.587 184 H HA 0.215 4.771 4.556 -0.000 0.000 0.325 184 H C -2.549 172.521 175.328 -0.429 0.000 1.012 184 H CA -1.900 53.953 56.048 -0.325 0.000 1.213 184 H CB 1.795 31.499 29.762 -0.097 0.000 1.431 184 H HN 0.488 nan 8.280 nan 0.000 0.492 185 P HA 0.039 nan 4.420 nan 0.000 0.287 185 P C 0.435 177.780 177.300 0.075 0.000 1.307 185 P CA -0.526 62.568 63.100 -0.010 0.000 0.777 185 P CB 0.875 32.634 31.700 0.097 0.000 0.883 186 N N 2.967 121.735 118.700 0.114 0.000 2.006 186 N HA -0.177 4.563 4.740 -0.000 0.000 0.196 186 N C 0.325 175.884 175.510 0.082 0.000 1.057 186 N CA 1.530 54.641 53.050 0.102 0.000 0.853 186 N CB -1.321 37.237 38.487 0.117 0.000 1.051 186 N HN 0.440 nan 8.380 nan 0.000 0.423 187 D N -0.662 119.789 120.400 0.085 0.000 2.225 187 D HA 0.366 5.006 4.640 -0.000 0.000 0.249 187 D C 0.513 176.854 176.300 0.069 0.000 1.052 187 D CA -0.316 53.724 54.000 0.067 0.000 0.909 187 D CB 1.820 42.656 40.800 0.059 0.000 1.186 187 D HN 0.311 nan 8.370 nan 0.000 0.431 188 A N 2.145 124.999 122.820 0.057 0.000 2.019 188 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 188 A C 2.141 179.758 177.584 0.054 0.000 1.164 188 A CA 1.645 53.715 52.037 0.055 0.000 0.644 188 A CB -0.680 18.346 19.000 0.044 0.000 0.805 188 A HN 0.728 nan 8.150 nan 0.000 0.449 189 A N -0.529 122.319 122.820 0.047 0.000 1.969 189 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 189 A C 1.992 179.602 177.584 0.043 0.000 1.169 189 A CA 1.520 53.581 52.037 0.040 0.000 0.635 189 A CB -0.386 18.633 19.000 0.031 0.000 0.810 189 A HN 0.590 nan 8.150 nan 0.000 0.445 190 E N -0.260 119.974 120.200 0.057 0.000 2.274 190 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 190 E C 1.700 178.348 176.600 0.081 0.000 0.996 190 E CA 0.492 56.928 56.400 0.061 0.000 0.840 190 E CB -0.129 29.626 29.700 0.091 0.000 0.772 190 E HN 0.609 nan 8.360 nan 0.000 0.491 191 Q N -0.261 119.605 119.800 0.110 0.000 2.217 191 Q HA -0.155 4.185 4.340 -0.000 0.000 0.209 191 Q C 1.890 177.976 176.000 0.143 0.000 0.988 191 Q CA 1.920 57.818 55.803 0.159 0.000 0.878 191 Q CB -0.164 28.644 28.738 0.116 0.000 0.909 191 Q HN 0.315 nan 8.270 nan 0.000 0.424 192 T N 0.143 114.741 114.554 0.073 0.000 2.976 192 T HA 0.006 4.356 4.350 -0.000 0.000 0.257 192 T C 1.683 176.377 174.700 -0.009 0.000 1.051 192 T CA 0.350 62.476 62.100 0.044 0.000 1.141 192 T CB 0.058 68.944 68.868 0.030 0.000 0.881 192 T HN 0.176 nan 8.240 nan 0.000 0.461 193 K N 0.575 120.959 120.400 -0.026 0.000 2.360 193 K HA 0.049 4.369 4.320 -0.000 0.000 0.201 193 K C 1.470 177.966 176.600 -0.173 0.000 1.046 193 K CA 0.847 57.091 56.287 -0.071 0.000 0.940 193 K CB 0.001 32.476 32.500 -0.043 0.000 0.748 193 K HN 0.336 nan 8.250 nan 0.000 0.465 194 L N -1.315 119.740 121.223 -0.280 0.000 2.730 194 L HA 0.142 4.482 4.340 -0.000 0.000 0.236 194 L C -0.491 175.981 176.870 -0.663 0.000 1.061 194 L CA -0.108 54.348 54.840 -0.639 0.000 0.898 194 L CB 0.745 42.169 42.059 -1.057 0.000 1.270 194 L HN -0.011 nan 8.230 nan 0.000 0.500 195 Y N -0.925 119.415 120.300 0.067 0.000 2.315 195 Y HA 0.290 4.840 4.550 -0.000 0.000 0.324 195 Y C 0.856 176.806 175.900 0.084 0.000 1.062 195 Y CA -0.907 57.281 58.100 0.146 0.000 1.159 195 Y CB 0.932 39.474 38.460 0.136 0.000 1.145 195 Y HN -0.140 nan 8.280 nan 0.000 0.442 196 Q N 1.768 121.701 119.800 0.222 0.000 1.998 196 Q HA -0.196 4.144 4.340 -0.000 0.000 0.209 196 Q C -0.317 175.731 176.000 0.080 0.000 1.002 196 Q CA 1.680 57.554 55.803 0.118 0.000 0.858 196 Q CB -0.195 28.602 28.738 0.099 0.000 0.932 196 Q HN 0.762 nan 8.270 nan 0.000 0.416 197 N N 2.338 121.065 118.700 0.045 0.000 2.406 197 N HA 0.029 4.769 4.740 -0.000 0.000 0.265 197 N C -2.104 173.394 175.510 -0.020 0.000 1.203 197 N CA -0.499 52.544 53.050 -0.012 0.000 0.945 197 N CB 0.669 39.116 38.487 -0.066 0.000 1.165 197 N HN 0.148 nan 8.380 nan 0.000 0.485 198 P HA 0.044 nan 4.420 nan 0.000 0.255 198 P C -0.690 176.614 177.300 0.008 0.000 1.248 198 P CA 0.261 63.378 63.100 0.029 0.000 0.807 198 P CB 0.260 31.989 31.700 0.048 0.000 1.150 199 T N -0.366 114.186 114.554 -0.004 0.000 3.145 199 T HA 0.296 4.646 4.350 -0.000 0.000 0.348 199 T C 0.149 174.858 174.700 0.015 0.000 1.299 199 T CA -0.227 61.880 62.100 0.012 0.000 1.037 199 T CB -0.347 68.536 68.868 0.025 0.000 1.122 199 T HN -0.097 nan 8.240 nan 0.000 0.600 200 T N 3.836 118.373 114.554 -0.027 0.000 2.845 200 T HA 0.532 4.882 4.350 -0.000 0.000 0.288 200 T C -0.410 174.300 174.700 0.017 0.000 0.980 200 T CA -0.585 61.454 62.100 -0.102 0.000 1.071 200 T CB 0.307 69.045 68.868 -0.216 0.000 0.941 200 T HN 0.645 nan 8.240 nan 0.000 0.487 201 Y N 0.531 120.753 120.300 -0.129 0.000 2.576 201 Y HA 0.875 5.425 4.550 -0.000 0.000 0.346 201 Y C -1.416 174.418 175.900 -0.109 0.000 1.018 201 Y CA -1.783 56.257 58.100 -0.101 0.000 1.050 201 Y CB 1.023 39.429 38.460 -0.090 0.000 1.280 201 Y HN 0.386 nan 8.280 nan 0.000 0.474 202 I N 2.510 123.066 120.570 -0.023 0.000 2.533 202 I HA 0.534 4.704 4.170 -0.000 0.000 0.290 202 I C -1.000 175.113 176.117 -0.006 0.000 1.056 202 I CA -0.342 60.911 61.300 -0.078 0.000 1.057 202 I CB 2.496 40.527 38.000 0.053 0.000 1.240 202 I HN 0.788 nan 8.210 nan 0.000 0.423 203 S N 5.935 121.593 115.700 -0.070 0.000 2.647 203 S HA 0.835 5.305 4.470 -0.000 0.000 0.300 203 S C -1.146 173.305 174.600 -0.248 0.000 1.129 203 S CA -0.596 57.548 58.200 -0.093 0.000 1.029 203 S CB 1.469 64.660 63.200 -0.014 0.000 1.007 203 S HN 0.259 nan 8.310 nan 0.000 0.484 204 V N 3.085 122.791 119.914 -0.348 0.000 2.409 204 V HA 0.802 4.922 4.120 -0.000 0.000 0.291 204 V C 0.724 176.543 176.094 -0.457 0.000 1.020 204 V CA -0.317 61.587 62.300 -0.660 0.000 0.848 204 V CB 1.490 32.751 31.823 -0.938 0.000 0.990 204 V HN 1.110 nan 8.190 nan 0.000 0.430 205 G N 2.483 111.005 108.800 -0.464 0.000 2.416 205 G HA2 0.660 4.620 3.960 -0.000 0.000 0.324 205 G HA3 0.660 4.620 3.960 -0.000 0.000 0.324 205 G C -0.389 174.360 174.900 -0.251 0.000 1.194 205 G CA -0.103 44.829 45.100 -0.280 0.000 0.922 205 G HN 0.623 nan 8.290 nan 0.000 0.467 206 T N 0.762 115.225 114.554 -0.152 0.000 2.501 206 T HA 0.447 4.796 4.350 -0.000 0.000 0.201 206 T C 1.474 176.145 174.700 -0.050 0.000 0.734 206 T CA 0.211 62.259 62.100 -0.088 0.000 1.356 206 T CB 0.804 69.644 68.868 -0.047 0.000 1.754 206 T HN 0.343 nan 8.240 nan 0.000 0.455 207 S N 0.032 115.720 115.700 -0.019 0.000 2.891 207 S HA 0.104 4.574 4.470 -0.000 0.000 0.247 207 S C 2.129 176.726 174.600 -0.004 0.000 1.063 207 S CA 0.534 58.727 58.200 -0.010 0.000 0.857 207 S CB -0.473 62.729 63.200 0.004 0.000 0.800 207 S HN 0.610 nan 8.310 nan 0.000 0.540 208 T N 2.484 117.044 114.554 0.011 0.000 2.565 208 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 208 T C 0.346 175.046 174.700 -0.000 0.000 1.082 208 T CA 1.345 63.453 62.100 0.014 0.000 1.173 208 T CB -0.300 68.585 68.868 0.028 0.000 0.864 208 T HN 0.059 nan 8.240 nan 0.000 0.425 209 L N 2.021 123.237 121.223 -0.010 0.000 2.280 209 L HA 0.527 4.867 4.340 -0.000 0.000 0.287 209 L C -0.622 176.208 176.870 -0.067 0.000 1.023 209 L CA -0.774 54.051 54.840 -0.024 0.000 0.819 209 L CB 1.113 43.177 42.059 0.008 0.000 1.212 209 L HN 0.036 nan 8.230 nan 0.000 0.420 210 N N 4.086 122.752 118.700 -0.057 0.000 2.476 210 N HA 0.515 5.255 4.740 -0.000 0.000 0.257 210 N C -1.312 174.157 175.510 -0.070 0.000 0.970 210 N CA -0.423 52.582 53.050 -0.075 0.000 0.938 210 N CB 0.978 39.431 38.487 -0.057 0.000 1.144 210 N HN 0.667 nan 8.380 nan 0.000 0.500 211 Q N 1.704 121.443 119.800 -0.101 0.000 2.416 211 Q HA 0.554 4.894 4.340 -0.000 0.000 0.281 211 Q C -1.311 174.629 176.000 -0.100 0.000 1.067 211 Q CA -1.047 54.694 55.803 -0.104 0.000 0.809 211 Q CB 2.200 30.843 28.738 -0.158 0.000 1.418 211 Q HN 0.396 nan 8.270 nan 0.000 0.411 212 R N 1.400 121.857 120.500 -0.070 0.000 2.854 212 R HA 0.747 5.087 4.340 -0.000 0.000 0.271 212 R C -1.508 174.776 176.300 -0.026 0.000 0.996 212 R CA -0.870 55.212 56.100 -0.030 0.000 0.961 212 R CB 1.493 31.791 30.300 -0.004 0.000 1.182 212 R HN 0.766 nan 8.270 nan 0.000 0.479 213 L N 2.684 123.916 121.223 0.016 0.000 2.476 213 L HA 0.442 4.782 4.340 -0.000 0.000 0.269 213 L C -1.356 175.544 176.870 0.050 0.000 0.965 213 L CA -0.829 54.034 54.840 0.037 0.000 0.845 213 L CB 2.385 44.468 42.059 0.040 0.000 1.259 213 L HN 0.301 nan 8.230 nan 0.000 0.403 214 V N 3.399 123.354 119.914 0.070 0.000 2.444 214 V HA 0.478 4.598 4.120 -0.000 0.000 0.294 214 V C -2.074 174.068 176.094 0.080 0.000 1.022 214 V CA -1.574 60.760 62.300 0.057 0.000 0.850 214 V CB 1.620 33.480 31.823 0.062 0.000 0.992 214 V HN 0.555 nan 8.190 nan 0.000 0.426 215 P HA 0.333 nan 4.420 nan 0.000 0.271 215 P C -0.668 176.732 177.300 0.167 0.000 1.216 215 P CA -0.382 62.715 63.100 -0.006 0.000 0.771 215 P CB 0.919 32.521 31.700 -0.163 0.000 0.864 216 R N 2.389 123.116 120.500 0.377 0.000 2.368 216 R HA 0.475 4.815 4.340 -0.000 0.000 0.302 216 R C -0.063 176.308 176.300 0.118 0.000 1.002 216 R CA -0.624 55.580 56.100 0.174 0.000 0.929 216 R CB 0.388 30.741 30.300 0.089 0.000 1.073 216 R HN 0.416 nan 8.270 nan 0.000 0.464 217 I N 2.209 122.824 120.570 0.075 0.000 2.315 217 I HA 0.547 4.717 4.170 -0.000 0.000 0.291 217 I C -0.227 175.918 176.117 0.047 0.000 1.006 217 I CA 0.187 61.524 61.300 0.061 0.000 1.265 217 I CB 1.703 39.735 38.000 0.053 0.000 1.387 217 I HN 0.685 nan 8.210 nan 0.000 0.475 218 A N 3.494 126.342 122.820 0.046 0.000 2.547 218 A HA 0.553 4.873 4.320 -0.000 0.000 0.300 218 A C -0.395 177.213 177.584 0.039 0.000 1.061 218 A CA -0.756 51.301 52.037 0.035 0.000 0.808 218 A CB 0.401 19.415 19.000 0.024 0.000 1.304 218 A HN 0.503 nan 8.150 nan 0.000 0.393 219 T N 2.397 116.972 114.554 0.036 0.000 2.930 219 T HA 0.469 4.819 4.350 -0.000 0.000 0.306 219 T C 0.178 174.897 174.700 0.030 0.000 1.045 219 T CA 0.326 62.448 62.100 0.037 0.000 1.134 219 T CB 0.106 68.993 68.868 0.032 0.000 0.961 219 T HN 0.594 nan 8.240 nan 0.000 0.545 220 R N 1.454 121.974 120.500 0.033 0.000 2.538 220 R HA 0.398 4.738 4.340 -0.000 0.000 0.292 220 R C -0.252 176.061 176.300 0.021 0.000 1.008 220 R CA -0.740 55.375 56.100 0.025 0.000 0.896 220 R CB 1.536 31.851 30.300 0.026 0.000 1.187 220 R HN 0.762 nan 8.270 nan 0.000 0.440 221 S N 2.648 118.358 115.700 0.016 0.000 2.555 221 S HA 0.034 4.504 4.470 -0.000 0.000 0.293 221 S C 0.099 174.703 174.600 0.008 0.000 1.248 221 S CA -0.432 57.776 58.200 0.012 0.000 1.096 221 S CB 0.190 63.397 63.200 0.010 0.000 0.881 221 S HN 0.408 nan 8.310 nan 0.000 0.498 222 K N 2.274 122.679 120.400 0.008 0.000 2.382 222 K HA 0.430 4.750 4.320 -0.000 0.000 0.275 222 K C -0.391 176.202 176.600 -0.012 0.000 1.009 222 K CA -0.534 55.752 56.287 -0.002 0.000 0.970 222 K CB 0.462 32.964 32.500 0.004 0.000 0.934 222 K HN 0.535 nan 8.250 nan 0.000 0.479 223 V N 0.751 120.647 119.914 -0.030 0.000 3.049 223 V HA 0.192 4.312 4.120 -0.000 0.000 0.309 223 V C 0.488 176.550 176.094 -0.054 0.000 1.148 223 V CA -1.202 61.080 62.300 -0.030 0.000 0.990 223 V CB 1.683 33.495 31.823 -0.019 0.000 1.039 223 V HN 0.894 nan 8.190 nan 0.000 0.430 224 N N 1.004 119.682 118.700 -0.037 0.000 2.809 224 N HA -0.193 4.547 4.740 -0.000 0.000 0.244 224 N C 0.547 176.028 175.510 -0.048 0.000 1.018 224 N CA 2.440 55.465 53.050 -0.041 0.000 0.917 224 N CB -0.687 37.769 38.487 -0.052 0.000 1.130 224 N HN 2.298 nan 8.380 nan 0.000 0.591 225 G N -0.028 108.742 108.800 -0.050 0.000 3.405 225 G HA2 0.076 4.036 3.960 -0.000 0.000 0.676 225 G HA3 0.076 4.036 3.960 -0.000 0.000 0.676 225 G C -0.967 173.882 174.900 -0.084 0.000 1.039 225 G CA 0.256 45.335 45.100 -0.036 0.000 0.855 225 G HN 0.504 nan 8.290 nan 0.000 0.443 226 Q N 0.377 120.144 119.800 -0.055 0.000 3.586 226 Q HA -0.065 4.275 4.340 -0.000 0.000 0.128 226 Q C 0.879 176.857 176.000 -0.036 0.000 0.915 226 Q CA 0.607 56.385 55.803 -0.042 0.000 1.271 226 Q CB -1.113 27.524 28.738 -0.167 0.000 0.883 226 Q HN 1.504 nan 8.270 nan 0.000 0.574 227 S N 1.326 117.052 115.700 0.044 0.000 2.399 227 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 227 S C 0.956 175.612 174.600 0.092 0.000 1.022 227 S CA 1.565 59.798 58.200 0.055 0.000 0.983 227 S CB 0.034 63.275 63.200 0.068 0.000 0.803 227 S HN 0.670 nan 8.310 nan 0.000 0.480 228 G N 1.397 110.307 108.800 0.185 0.000 2.614 228 G HA2 0.404 4.364 3.960 -0.000 0.000 0.239 228 G HA3 0.404 4.364 3.960 -0.000 0.000 0.239 228 G C -0.184 174.917 174.900 0.335 0.000 1.240 228 G CA -0.454 44.841 45.100 0.325 0.000 0.842 228 G HN 0.381 nan 8.290 nan 0.000 0.584 229 R N -0.397 120.348 120.500 0.410 0.000 2.912 229 R HA 0.643 4.983 4.340 -0.000 0.000 0.262 229 R C -1.099 175.529 176.300 0.546 0.000 1.057 229 R CA -1.180 55.166 56.100 0.411 0.000 0.981 229 R CB 1.898 32.294 30.300 0.160 0.000 1.201 229 R HN 0.493 nan 8.270 nan 0.000 0.484 230 M N 0.897 120.753 119.600 0.426 0.000 2.165 230 M HA 0.277 4.757 4.480 -0.000 0.000 0.283 230 M C -1.004 175.238 176.300 -0.096 0.000 0.978 230 M CA -0.001 55.373 55.300 0.123 0.000 0.948 230 M CB 1.852 34.546 32.600 0.157 0.000 1.599 230 M HN 0.471 nan 8.290 nan 0.000 0.450 231 E N 2.798 122.850 120.200 -0.247 0.000 2.212 231 E HA 0.686 5.036 4.350 -0.000 0.000 0.270 231 E C -1.645 174.538 176.600 -0.694 0.000 0.956 231 E CA -0.472 55.796 56.400 -0.220 0.000 0.825 231 E CB 1.404 31.167 29.700 0.105 0.000 1.167 231 E HN 0.581 nan 8.360 nan 0.000 0.400 232 F N 1.659 121.451 119.950 -0.264 0.000 2.578 232 F HA 0.458 4.985 4.527 0.000 0.000 0.311 232 F C -0.506 174.978 175.800 -0.527 0.000 1.094 232 F CA -0.676 57.016 58.000 -0.513 0.000 0.923 232 F CB 1.058 39.464 39.000 -0.991 0.000 1.230 232 F HN 0.395 nan 8.300 nan 0.000 0.450 233 F N 1.525 121.145 119.950 -0.549 0.000 2.544 233 F HA 0.650 5.177 4.527 -0.000 0.000 0.378 233 F C -0.556 174.850 175.800 -0.657 0.000 1.112 233 F CA -0.756 56.893 58.000 -0.585 0.000 1.115 233 F CB 1.651 40.250 39.000 -0.668 0.000 1.436 233 F HN 0.528 nan 8.300 nan 0.000 0.496 234 W N -0.980 120.039 121.300 -0.469 0.000 2.989 234 W HA 0.592 5.252 4.660 0.000 0.000 0.344 234 W C -2.374 174.162 176.519 0.029 0.000 1.233 234 W CA -0.907 56.242 57.345 -0.328 0.000 1.187 234 W CB 1.054 30.489 29.460 -0.042 0.000 1.443 234 W HN 0.403 nan 8.180 nan 0.000 0.573 235 T N 2.292 117.125 114.554 0.466 0.000 3.172 235 T HA 0.338 4.688 4.350 -0.000 0.000 0.320 235 T C -0.765 174.245 174.700 0.516 0.000 1.085 235 T CA -0.600 61.722 62.100 0.370 0.000 1.052 235 T CB 1.347 70.498 68.868 0.472 0.000 1.107 235 T HN 0.352 nan 8.240 nan 0.000 0.458 236 I N 3.067 123.920 120.570 0.472 0.000 2.421 236 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 236 I C -0.218 176.060 176.117 0.269 0.000 1.089 236 I CA -0.261 61.276 61.300 0.395 0.000 1.354 236 I CB -0.222 38.003 38.000 0.375 0.000 1.413 236 I HN 0.333 nan 8.210 nan 0.000 0.513 237 L N 6.425 127.801 121.223 0.256 0.000 2.313 237 L HA 0.568 4.908 4.340 -0.000 0.000 0.283 237 L C 0.133 177.102 176.870 0.166 0.000 1.013 237 L CA -0.702 54.258 54.840 0.200 0.000 0.816 237 L CB 0.802 42.992 42.059 0.218 0.000 1.236 237 L HN 0.383 nan 8.230 nan 0.000 0.419 238 K N 5.322 125.797 120.400 0.126 0.000 2.542 238 K HA 0.046 4.366 4.320 -0.000 0.000 0.276 238 K C -1.779 174.878 176.600 0.095 0.000 0.963 238 K CA -0.730 55.617 56.287 0.099 0.000 0.975 238 K CB 0.132 32.675 32.500 0.071 0.000 0.901 238 K HN 0.365 nan 8.250 nan 0.000 0.506 239 P HA -0.087 nan 4.420 nan 0.000 0.221 239 P C 0.382 177.705 177.300 0.039 0.000 1.150 239 P CA 0.909 64.048 63.100 0.065 0.000 0.800 239 P CB 0.249 31.983 31.700 0.057 0.000 0.787 240 N N -0.255 118.465 118.700 0.034 0.000 2.018 240 N HA -0.125 4.615 4.740 -0.000 0.000 0.196 240 N C 0.881 176.394 175.510 0.006 0.000 1.043 240 N CA 1.402 54.462 53.050 0.016 0.000 0.856 240 N CB -0.942 37.556 38.487 0.019 0.000 1.042 240 N HN 0.157 nan 8.380 nan 0.000 0.423 241 D N -0.648 119.765 120.400 0.022 0.000 2.447 241 D HA 0.562 5.202 4.640 -0.000 0.000 0.265 241 D C -0.630 175.672 176.300 0.004 0.000 1.250 241 D CA -0.240 53.769 54.000 0.014 0.000 1.046 241 D CB 0.978 41.797 40.800 0.032 0.000 1.095 241 D HN 0.249 nan 8.370 nan 0.000 0.555 242 A N 0.166 122.986 122.820 -0.000 0.000 2.498 242 A HA 0.637 4.957 4.320 -0.000 0.000 0.298 242 A C -1.256 176.323 177.584 -0.009 0.000 1.075 242 A CA -0.626 51.411 52.037 -0.001 0.000 0.714 242 A CB 1.109 20.090 19.000 -0.032 0.000 1.299 242 A HN 0.494 nan 8.150 nan 0.000 0.407 243 I N 2.098 122.676 120.570 0.014 0.000 2.437 243 I HA 0.279 4.449 4.170 -0.000 0.000 0.279 243 I C -1.026 174.930 176.117 -0.267 0.000 1.028 243 I CA -0.635 60.564 61.300 -0.169 0.000 1.142 243 I CB 0.719 38.632 38.000 -0.146 0.000 1.266 243 I HN 0.587 nan 8.210 nan 0.000 0.461 244 N N 8.050 126.551 118.700 -0.332 0.000 2.415 244 N HA 0.255 4.995 4.740 -0.000 0.000 0.246 244 N C -1.110 174.160 175.510 -0.401 0.000 1.078 244 N CA 0.068 52.975 53.050 -0.237 0.000 0.942 244 N CB 0.735 39.131 38.487 -0.151 0.000 1.140 244 N HN 0.345 nan 8.380 nan 0.000 0.501 245 F N 0.818 120.673 119.950 -0.160 0.000 2.399 245 F HA 0.276 4.803 4.527 -0.000 0.000 0.334 245 F C 0.939 176.577 175.800 -0.269 0.000 1.097 245 F CA -0.645 57.187 58.000 -0.280 0.000 1.076 245 F CB 1.366 40.165 39.000 -0.334 0.000 1.162 245 F HN 0.337 nan 8.300 nan 0.000 0.495 246 E N 1.517 121.628 120.200 -0.148 0.000 2.278 246 E HA 0.479 4.829 4.350 -0.000 0.000 0.272 246 E C -1.637 174.737 176.600 -0.377 0.000 0.890 246 E CA -0.501 55.788 56.400 -0.186 0.000 0.770 246 E CB 1.708 31.387 29.700 -0.035 0.000 1.212 246 E HN 0.474 nan 8.360 nan 0.000 0.415 247 S N 3.770 119.153 115.700 -0.527 0.000 2.614 247 S HA 0.259 4.729 4.470 -0.000 0.000 0.288 247 S C 0.211 174.377 174.600 -0.722 0.000 1.137 247 S CA -0.695 57.099 58.200 -0.677 0.000 0.992 247 S CB 1.274 64.074 63.200 -0.666 0.000 1.026 247 S HN 0.750 nan 8.310 nan 0.000 0.486 248 N N 3.776 121.838 118.700 -1.063 0.000 2.058 248 N HA -0.015 4.725 4.740 -0.000 0.000 0.191 248 N C 0.718 175.712 175.510 -0.860 0.000 1.037 248 N CA 1.486 54.048 53.050 -0.814 0.000 0.848 248 N CB -0.056 38.042 38.487 -0.648 0.000 1.021 248 N HN 0.984 nan 8.380 nan 0.000 0.422 249 G N 0.648 109.013 108.800 -0.725 0.000 3.175 249 G HA2 0.001 3.961 3.960 -0.000 0.000 0.235 249 G HA3 0.001 3.961 3.960 -0.000 0.000 0.235 249 G C -1.190 173.274 174.900 -0.726 0.000 3.842 249 G CA -0.613 44.041 45.100 -0.743 0.000 0.513 249 G HN 0.250 nan 8.290 nan 0.000 0.341 250 N N 0.325 118.731 118.700 -0.489 0.000 2.588 250 N HA 0.310 5.050 4.740 -0.000 0.000 0.298 250 N C -1.074 174.368 175.510 -0.114 0.000 1.718 250 N CA -0.308 52.422 53.050 -0.534 0.000 0.888 250 N CB 0.538 38.783 38.487 -0.404 0.000 1.389 250 N HN 0.367 nan 8.380 nan 0.000 0.491 251 F N 1.278 121.130 119.950 -0.164 0.000 2.388 251 F HA 0.557 5.084 4.527 -0.000 0.000 0.358 251 F C -0.517 175.308 175.800 0.042 0.000 1.122 251 F CA -1.026 56.933 58.000 -0.068 0.000 1.056 251 F CB 0.577 39.508 39.000 -0.115 0.000 1.155 251 F HN -0.047 nan 8.300 nan 0.000 0.461 252 I N 6.721 126.930 120.570 -0.602 0.000 2.291 252 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 252 I C 0.201 175.712 176.117 -1.010 0.000 1.064 252 I CA -0.337 60.648 61.300 -0.524 0.000 1.269 252 I CB 0.630 38.441 38.000 -0.314 0.000 1.418 252 I HN 0.718 nan 8.210 nan 0.000 0.485 253 A N 9.586 131.987 122.820 -0.697 0.000 2.310 253 A HA 0.685 5.005 4.320 -0.000 0.000 0.299 253 A C -2.316 175.193 177.584 -0.125 0.000 1.147 253 A CA -1.561 50.213 52.037 -0.438 0.000 0.818 253 A CB 0.128 19.277 19.000 0.248 0.000 1.096 253 A HN 0.391 nan 8.150 nan 0.000 0.495 254 P HA 0.081 nan 4.420 nan 0.000 0.271 254 P C 0.073 177.322 177.300 -0.085 0.000 1.244 254 P CA 0.212 63.290 63.100 -0.036 0.000 0.793 254 P CB 1.199 32.896 31.700 -0.005 0.000 0.984 255 E N -0.317 119.823 120.200 -0.099 0.000 2.905 255 E HA 0.060 4.410 4.350 -0.000 0.000 0.197 255 E C -0.303 176.068 176.600 -0.381 0.000 1.016 255 E CA 0.049 56.304 56.400 -0.241 0.000 1.307 255 E CB 0.359 29.959 29.700 -0.167 0.000 1.255 255 E HN 0.387 nan 8.360 nan 0.000 0.527 256 Y N 0.268 120.456 120.300 -0.186 0.000 2.342 256 Y HA 0.636 5.186 4.550 -0.000 0.000 0.334 256 Y C -0.256 175.433 175.900 -0.352 0.000 1.067 256 Y CA -0.551 57.375 58.100 -0.290 0.000 1.128 256 Y CB 2.123 40.379 38.460 -0.340 0.000 1.200 256 Y HN 0.136 nan 8.280 nan 0.000 0.464 257 A N 2.788 125.473 122.820 -0.224 0.000 2.488 257 A HA 0.675 4.995 4.320 -0.000 0.000 0.298 257 A C -2.076 175.391 177.584 -0.194 0.000 1.044 257 A CA -0.738 51.188 52.037 -0.185 0.000 0.693 257 A CB 0.597 19.579 19.000 -0.030 0.000 1.272 257 A HN 0.648 nan 8.150 nan 0.000 0.402 258 Y N 1.818 122.066 120.300 -0.088 0.000 2.299 258 Y HA 0.403 4.953 4.550 -0.000 0.000 0.326 258 Y C 1.151 177.105 175.900 0.090 0.000 1.164 258 Y CA -0.108 57.931 58.100 -0.102 0.000 1.234 258 Y CB 0.936 39.044 38.460 -0.586 0.000 1.219 258 Y HN 0.689 nan 8.280 nan 0.000 0.497 259 K N 1.513 122.108 120.400 0.325 0.000 2.400 259 K HA 0.385 4.705 4.320 -0.000 0.000 0.253 259 K C -0.703 176.136 176.600 0.398 0.000 1.076 259 K CA -0.174 56.289 56.287 0.294 0.000 0.887 259 K CB 0.239 32.864 32.500 0.209 0.000 1.168 259 K HN 0.574 nan 8.250 nan 0.000 0.505 260 I N 1.345 122.062 120.570 0.245 0.000 2.649 260 I HA 0.042 4.212 4.170 -0.000 0.000 0.275 260 I C -0.971 175.178 176.117 0.053 0.000 1.153 260 I CA -0.325 61.083 61.300 0.180 0.000 1.069 260 I CB 1.598 39.714 38.000 0.194 0.000 1.227 260 I HN 0.159 nan 8.210 nan 0.000 0.505 261 V N 5.379 125.270 119.914 -0.039 0.000 1.984 261 V HA 0.002 4.122 4.120 -0.000 0.000 0.272 261 V C 1.156 177.169 176.094 -0.136 0.000 1.706 261 V CA -0.336 61.913 62.300 -0.085 0.000 1.644 261 V CB -0.704 31.056 31.823 -0.106 0.000 1.509 261 V HN 0.599 nan 8.190 nan 0.000 0.511 262 K N 2.029 122.387 120.400 -0.069 0.000 3.256 262 K HA 0.022 4.342 4.320 -0.000 0.000 0.285 262 K C 0.163 176.727 176.600 -0.059 0.000 1.086 262 K CA 0.623 56.876 56.287 -0.058 0.000 1.125 262 K CB -0.302 32.203 32.500 0.009 0.000 1.292 262 K HN 0.248 nan 8.250 nan 0.000 0.312 263 K N 1.926 122.267 120.400 -0.099 0.000 2.358 263 K HA 0.269 4.589 4.320 -0.000 0.000 0.260 263 K C -1.480 175.036 176.600 -0.141 0.000 0.956 263 K CA -0.599 55.632 56.287 -0.093 0.000 0.834 263 K CB 1.620 34.071 32.500 -0.082 0.000 1.102 263 K HN 0.435 nan 8.250 nan 0.000 0.431 264 D N 0.616 120.990 120.400 -0.044 0.000 2.301 264 D HA 0.115 4.755 4.640 -0.000 0.000 0.203 264 D C -1.560 174.777 176.300 0.062 0.000 1.300 264 D CA -0.162 53.838 54.000 -0.001 0.000 0.899 264 D CB 0.541 41.335 40.800 -0.010 0.000 1.597 264 D HN 0.393 nan 8.370 nan 0.000 0.538 265 S N 1.318 117.074 115.700 0.093 0.000 2.849 265 S HA 0.227 4.697 4.470 -0.000 0.000 0.141 265 S C -0.060 174.589 174.600 0.081 0.000 1.109 265 S CA -0.837 57.467 58.200 0.174 0.000 1.106 265 S CB 0.283 63.715 63.200 0.386 0.000 1.637 265 S HN 0.267 nan 8.310 nan 0.000 0.457 266 T N 2.665 117.225 114.554 0.009 0.000 2.908 266 T HA 0.171 4.521 4.350 -0.000 0.000 0.325 266 T C 0.676 175.329 174.700 -0.079 0.000 1.092 266 T CA 0.358 62.423 62.100 -0.058 0.000 1.125 266 T CB -0.151 68.671 68.868 -0.077 0.000 1.016 266 T HN 0.509 nan 8.240 nan 0.000 0.550 267 I N 2.983 123.489 120.570 -0.107 0.000 2.576 267 I HA 0.116 4.286 4.170 -0.000 0.000 0.288 267 I C 0.459 176.502 176.117 -0.124 0.000 1.126 267 I CA 0.956 62.181 61.300 -0.124 0.000 1.362 267 I CB -0.437 37.483 38.000 -0.134 0.000 1.419 267 I HN 0.425 nan 8.210 nan 0.000 0.533 268 M N 6.597 126.116 119.600 -0.134 0.000 2.134 268 M HA 0.363 4.843 4.480 -0.000 0.000 0.310 268 M C -0.848 175.365 176.300 -0.145 0.000 0.966 268 M CA -0.855 54.350 55.300 -0.159 0.000 0.922 268 M CB 0.919 33.394 32.600 -0.209 0.000 1.537 268 M HN 0.330 nan 8.290 nan 0.000 0.424 269 K N 2.937 123.255 120.400 -0.136 0.000 2.339 269 K HA 0.437 4.757 4.320 -0.000 0.000 0.286 269 K C -0.950 175.574 176.600 -0.127 0.000 1.050 269 K CA -0.084 56.137 56.287 -0.109 0.000 0.956 269 K CB 1.215 33.668 32.500 -0.078 0.000 0.990 269 K HN 0.650 nan 8.250 nan 0.000 0.475 270 S N 1.919 117.560 115.700 -0.098 0.000 2.548 270 S HA 0.124 4.594 4.470 -0.000 0.000 0.278 270 S C -1.178 173.390 174.600 -0.053 0.000 1.150 270 S CA -0.848 57.297 58.200 -0.090 0.000 0.907 270 S CB 1.379 64.513 63.200 -0.111 0.000 1.108 270 S HN 0.388 nan 8.310 nan 0.000 0.459 271 E N 2.780 122.957 120.200 -0.038 0.000 2.127 271 E HA 0.471 4.821 4.350 -0.000 0.000 0.262 271 E C -0.855 175.739 176.600 -0.010 0.000 1.144 271 E CA -0.054 56.334 56.400 -0.019 0.000 1.144 271 E CB -0.055 29.638 29.700 -0.011 0.000 1.297 271 E HN 0.379 nan 8.360 nan 0.000 0.469 272 L N 0.474 121.693 121.223 -0.007 0.000 2.518 272 L HA 0.419 4.759 4.340 -0.000 0.000 0.257 272 L C -0.029 176.859 176.870 0.031 0.000 0.980 272 L CA -0.600 54.245 54.840 0.009 0.000 0.837 272 L CB 2.363 44.419 42.059 -0.005 0.000 1.410 272 L HN 0.001 nan 8.230 nan 0.000 0.410 273 E N -0.173 120.056 120.200 0.050 0.000 2.459 273 E HA 0.278 4.628 4.350 -0.000 0.000 0.275 273 E C -1.518 175.153 176.600 0.118 0.000 0.987 273 E CA -0.801 55.649 56.400 0.083 0.000 0.828 273 E CB 1.785 31.530 29.700 0.076 0.000 1.428 273 E HN 0.364 nan 8.360 nan 0.000 0.457 274 Y N 0.752 121.056 120.300 0.007 0.000 2.741 274 Y HA 0.231 4.781 4.550 -0.000 0.000 0.351 274 Y C 0.496 176.404 175.900 0.012 0.000 1.274 274 Y CA 1.898 60.001 58.100 0.005 0.000 1.482 274 Y CB 0.318 38.774 38.460 -0.006 0.000 1.357 274 Y HN 0.506 nan 8.280 nan 0.000 0.657 275 G N 3.645 111.910 108.800 -0.892 0.000 2.621 275 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.355 275 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.355 275 G C -1.438 173.185 174.900 -0.461 0.000 1.509 275 G CA -0.743 43.960 45.100 -0.663 0.000 1.000 275 G HN 0.907 nan 8.290 nan 0.000 0.646 276 N N -0.235 118.214 118.700 -0.418 0.000 2.374 276 N HA 0.508 5.248 4.740 -0.000 0.000 0.241 276 N C 0.634 176.079 175.510 -0.109 0.000 1.262 276 N CA 1.402 54.321 53.050 -0.218 0.000 0.880 276 N CB 0.820 39.220 38.487 -0.146 0.000 1.105 276 N HN 1.495 nan 8.380 nan 0.000 0.438 277 c N -0.298 118.265 118.600 -0.060 0.000 3.056 277 c HA 0.387 4.956 4.570 -0.000 0.000 0.336 277 c C -0.782 173.304 174.090 -0.007 0.000 1.356 277 c CA -0.813 55.501 56.329 -0.026 0.000 1.216 277 c CB 0.492 42.993 42.510 -0.014 0.000 1.391 277 c HN 0.906 nan 8.230 nan 0.000 0.445 278 N N -0.592 118.108 118.700 -0.001 0.000 1.952 278 N HA 0.177 4.917 4.740 -0.000 0.000 0.228 278 N C -0.142 175.369 175.510 0.002 0.000 1.398 278 N CA 0.646 53.698 53.050 0.003 0.000 0.817 278 N CB 1.003 39.486 38.487 -0.006 0.000 1.101 278 N HN 1.084 nan 8.380 nan 0.000 0.498 279 T N -0.848 113.704 114.554 -0.003 0.000 2.903 279 T HA 0.018 4.368 4.350 -0.000 0.000 0.314 279 T C 0.646 175.335 174.700 -0.019 0.000 1.078 279 T CA -0.135 61.956 62.100 -0.014 0.000 1.114 279 T CB 1.162 70.018 68.868 -0.021 0.000 0.987 279 T HN -0.007 nan 8.240 nan 0.000 0.548 280 K N 0.723 121.105 120.400 -0.030 0.000 3.233 280 K HA 0.305 4.625 4.320 -0.000 0.000 0.283 280 K C -0.536 176.032 176.600 -0.054 0.000 1.209 280 K CA -0.449 55.818 56.287 -0.035 0.000 1.197 280 K CB -1.062 31.417 32.500 -0.035 0.000 1.431 280 K HN 0.721 nan 8.250 nan 0.000 0.326 281 c N 1.207 119.772 118.600 -0.059 0.000 3.086 281 c HA 0.119 4.689 4.570 -0.000 0.000 0.377 281 c C -1.500 172.530 174.090 -0.100 0.000 1.083 281 c CA -0.984 55.289 56.329 -0.093 0.000 1.337 281 c CB 0.017 42.448 42.510 -0.131 0.000 1.694 281 c HN 0.615 nan 8.230 nan 0.000 0.477 282 Q N 2.699 122.429 119.800 -0.116 0.000 2.193 282 Q HA 0.901 5.241 4.340 -0.000 0.000 0.246 282 Q C -0.075 175.800 176.000 -0.209 0.000 0.959 282 Q CA 0.339 56.042 55.803 -0.167 0.000 0.904 282 Q CB 1.801 30.387 28.738 -0.253 0.000 1.238 282 Q HN 0.821 nan 8.270 nan 0.000 0.469 283 T N 3.251 117.669 114.554 -0.228 0.000 2.900 283 T HA 0.453 4.803 4.350 -0.000 0.000 0.295 283 T C -2.462 172.050 174.700 -0.313 0.000 1.044 283 T CA -1.274 60.692 62.100 -0.225 0.000 0.995 283 T CB 1.628 70.414 68.868 -0.136 0.000 1.072 283 T HN 0.527 nan 8.240 nan 0.000 0.473 284 P HA 0.330 nan 4.420 nan 0.000 0.246 284 P C -0.051 177.064 177.300 -0.307 0.000 1.686 284 P CA 0.214 63.060 63.100 -0.423 0.000 0.867 284 P CB -0.144 31.188 31.700 -0.614 0.000 1.733 285 M N -1.792 117.655 119.600 -0.255 0.000 2.227 285 M HA 0.294 4.774 4.480 -0.000 0.000 0.422 285 M C 0.036 176.230 176.300 -0.176 0.000 0.947 285 M CA 0.149 55.319 55.300 -0.216 0.000 1.034 285 M CB 1.712 34.144 32.600 -0.279 0.000 2.060 285 M HN 0.127 nan 8.290 nan 0.000 0.689 286 G N 1.202 109.928 108.800 -0.124 0.000 2.326 286 G HA2 0.361 4.321 3.960 -0.000 0.000 0.478 286 G HA3 0.361 4.321 3.960 -0.000 0.000 0.478 286 G C -0.931 173.983 174.900 0.023 0.000 1.551 286 G CA -0.554 44.580 45.100 0.057 0.000 0.946 286 G HN 0.330 nan 8.290 nan 0.000 0.671 287 A N 0.341 123.185 122.820 0.040 0.000 2.387 287 A HA 0.683 5.003 4.320 -0.000 0.000 0.251 287 A C 0.725 178.338 177.584 0.048 0.000 1.113 287 A CA 0.123 52.169 52.037 0.014 0.000 0.794 287 A CB 0.197 19.204 19.000 0.012 0.000 1.069 287 A HN 1.214 nan 8.150 nan 0.000 0.506 288 I N 1.098 121.673 120.570 0.009 0.000 2.523 288 I HA 0.116 4.286 4.170 -0.000 0.000 0.281 288 I C -0.292 175.829 176.117 0.008 0.000 1.126 288 I CA 0.015 61.325 61.300 0.018 0.000 1.187 288 I CB 0.084 38.058 38.000 -0.042 0.000 1.478 288 I HN 0.549 nan 8.210 nan 0.000 0.522 289 N N 3.642 122.355 118.700 0.022 0.000 3.178 289 N HA 0.119 4.859 4.740 -0.000 0.000 0.300 289 N C -0.733 174.786 175.510 0.014 0.000 1.242 289 N CA -0.111 52.945 53.050 0.010 0.000 1.192 289 N CB 0.374 38.865 38.487 0.007 0.000 1.463 289 N HN 0.499 nan 8.380 nan 0.000 0.539 290 S N -1.481 114.227 115.700 0.013 0.000 2.614 290 S HA 0.320 4.790 4.470 -0.000 0.000 0.275 290 S C -0.228 174.378 174.600 0.010 0.000 1.161 290 S CA -0.951 57.260 58.200 0.019 0.000 0.969 290 S CB 1.551 64.774 63.200 0.039 0.000 1.059 290 S HN 0.040 nan 8.310 nan 0.000 0.482 291 S N 3.782 119.488 115.700 0.010 0.000 2.849 291 S HA 0.342 4.812 4.470 -0.000 0.000 0.244 291 S C -0.022 174.588 174.600 0.017 0.000 1.297 291 S CA -0.492 57.712 58.200 0.006 0.000 1.241 291 S CB -0.802 62.400 63.200 0.003 0.000 0.958 291 S HN 0.658 nan 8.310 nan 0.000 0.489 292 M N 1.476 121.093 119.600 0.028 0.000 2.691 292 M HA 0.408 4.888 4.480 -0.000 0.000 0.293 292 M C -1.993 174.348 176.300 0.069 0.000 1.259 292 M CA -2.189 53.144 55.300 0.056 0.000 0.827 292 M CB 0.621 33.264 32.600 0.072 0.000 1.753 292 M HN -0.187 nan 8.290 nan 0.000 0.465 293 P HA 0.145 nan 4.420 nan 0.000 0.224 293 P C -0.311 176.983 177.300 -0.010 0.000 1.157 293 P CA 1.228 64.409 63.100 0.135 0.000 0.799 293 P CB 0.400 32.331 31.700 0.385 0.000 0.809 294 F N -0.788 119.189 119.950 0.046 0.000 2.706 294 F HA 0.545 5.072 4.527 -0.000 0.000 0.328 294 F C 0.653 176.553 175.800 0.166 0.000 1.123 294 F CA -0.650 57.405 58.000 0.091 0.000 0.978 294 F CB 1.167 40.197 39.000 0.050 0.000 1.404 294 F HN -0.049 nan 8.300 nan 0.000 0.497 295 H N -0.083 119.113 119.070 0.209 0.000 2.950 295 H HA 0.342 4.898 4.556 -0.000 0.000 0.307 295 H C -2.031 173.346 175.328 0.082 0.000 1.403 295 H CA -1.263 54.861 56.048 0.126 0.000 1.145 295 H CB 1.220 31.046 29.762 0.107 0.000 1.844 295 H HN 0.523 nan 8.280 nan 0.000 0.515 296 N N 0.972 119.445 118.700 -0.378 0.000 2.475 296 N HA 0.126 4.866 4.740 -0.000 0.000 0.272 296 N C 0.474 175.932 175.510 -0.087 0.000 1.482 296 N CA -0.316 52.430 53.050 -0.506 0.000 0.863 296 N CB 0.141 38.355 38.487 -0.455 0.000 1.400 296 N HN 0.375 nan 8.380 nan 0.000 0.489 297 I N -0.248 120.270 120.570 -0.086 0.000 2.226 297 I HA -0.059 4.111 4.170 -0.000 0.000 0.245 297 I C 0.431 176.641 176.117 0.155 0.000 1.100 297 I CA 1.581 62.962 61.300 0.134 0.000 1.374 297 I CB -1.053 37.077 38.000 0.215 0.000 1.057 297 I HN 0.474 nan 8.210 nan 0.000 0.413 298 H N -1.129 117.963 119.070 0.036 0.000 3.114 298 H HA 0.146 4.702 4.556 -0.000 0.000 0.325 298 H C -2.343 172.700 175.328 -0.475 0.000 1.206 298 H CA -0.804 55.096 56.048 -0.246 0.000 1.316 298 H CB 2.296 31.961 29.762 -0.162 0.000 1.981 298 H HN -0.297 nan 8.280 nan 0.000 0.527 299 P HA -0.118 nan 4.420 nan 0.000 0.205 299 P C 0.325 177.602 177.300 -0.038 0.000 1.193 299 P CA 1.069 63.780 63.100 -0.648 0.000 0.929 299 P CB 0.016 31.314 31.700 -0.669 0.000 0.772 300 L N -0.936 120.353 121.223 0.110 0.000 2.361 300 L HA 0.512 4.852 4.340 -0.000 0.000 0.278 300 L C 0.178 177.034 176.870 -0.024 0.000 1.113 300 L CA 0.088 54.954 54.840 0.044 0.000 0.849 300 L CB -0.115 41.953 42.059 0.014 0.000 1.155 300 L HN 0.091 nan 8.230 nan 0.000 0.452 301 T N 0.663 115.182 114.554 -0.057 0.000 2.669 301 T HA 0.548 4.898 4.350 -0.000 0.000 0.283 301 T C -0.208 174.417 174.700 -0.126 0.000 1.019 301 T CA -0.896 61.131 62.100 -0.121 0.000 1.039 301 T CB 1.067 69.881 68.868 -0.089 0.000 1.374 301 T HN 0.560 nan 8.240 nan 0.000 0.523 302 I N 1.840 122.321 120.570 -0.149 0.000 2.312 302 I HA 0.465 4.635 4.170 -0.000 0.000 0.291 302 I C 1.443 177.518 176.117 -0.070 0.000 1.031 302 I CA 1.573 62.806 61.300 -0.110 0.000 1.293 302 I CB -0.045 37.882 38.000 -0.122 0.000 1.403 302 I HN 1.237 nan 8.210 nan 0.000 0.484 303 G N 8.098 116.867 108.800 -0.051 0.000 3.031 303 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.289 303 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.289 303 G C -0.271 174.603 174.900 -0.043 0.000 1.393 303 G CA -0.055 45.021 45.100 -0.040 0.000 1.010 303 G HN 0.575 nan 8.290 nan 0.000 0.579 304 E N -0.641 119.527 120.200 -0.052 0.000 2.263 304 E HA 0.644 4.994 4.350 -0.000 0.000 0.268 304 E C -1.027 175.522 176.600 -0.086 0.000 0.884 304 E CA -0.612 55.754 56.400 -0.057 0.000 0.766 304 E CB 2.202 31.872 29.700 -0.051 0.000 1.196 304 E HN 0.620 nan 8.360 nan 0.000 0.416 305 c N 2.851 121.390 118.600 -0.101 0.000 2.634 305 c HA 0.501 5.071 4.570 -0.000 0.000 0.313 305 c C -2.273 171.695 174.090 -0.203 0.000 1.198 305 c CA -1.841 54.384 56.329 -0.173 0.000 1.605 305 c CB 1.344 43.725 42.510 -0.214 0.000 2.196 305 c HN 0.666 nan 8.230 nan 0.000 0.486 306 P HA -0.017 nan 4.420 nan 0.000 0.231 306 P C -0.152 177.034 177.300 -0.190 0.000 1.210 306 P CA 0.450 63.374 63.100 -0.293 0.000 1.332 306 P CB -0.239 31.325 31.700 -0.228 0.000 1.594 307 K N 2.155 122.437 120.400 -0.196 0.000 2.435 307 K HA -0.222 4.098 4.320 -0.000 0.000 0.249 307 K C 0.171 176.974 176.600 0.338 0.000 1.037 307 K CA 0.934 57.248 56.287 0.046 0.000 1.129 307 K CB -0.110 32.372 32.500 -0.031 0.000 0.737 307 K HN 0.397 nan 8.250 nan 0.000 0.462 308 Y N 2.749 123.207 120.300 0.263 0.000 2.526 308 Y HA 0.142 4.692 4.550 -0.000 0.000 0.330 308 Y C -0.118 175.803 175.900 0.034 0.000 1.156 308 Y CA -0.002 58.121 58.100 0.039 0.000 1.419 308 Y CB 0.709 39.170 38.460 0.002 0.000 1.250 308 Y HN 0.204 nan 8.280 nan 0.000 0.540 309 V N 8.050 127.576 119.914 -0.647 0.000 2.577 309 V HA 0.153 4.273 4.120 -0.000 0.000 0.294 309 V C -0.389 175.348 176.094 -0.596 0.000 1.052 309 V CA -1.380 60.677 62.300 -0.406 0.000 0.891 309 V CB 1.627 33.412 31.823 -0.062 0.000 1.017 309 V HN 0.710 nan 8.190 nan 0.000 0.436 310 K N 3.786 123.886 120.400 -0.499 0.000 2.502 310 K HA 0.359 4.679 4.320 -0.000 0.000 0.244 310 K C -0.087 176.401 176.600 -0.188 0.000 1.249 310 K CA 0.134 56.211 56.287 -0.349 0.000 1.193 310 K CB 0.085 32.466 32.500 -0.198 0.000 1.674 310 K HN 0.831 nan 8.250 nan 0.000 0.302 311 S N 0.360 115.953 115.700 -0.179 0.000 2.562 311 S HA 0.218 4.688 4.470 -0.000 0.000 0.274 311 S C -0.157 174.379 174.600 -0.107 0.000 1.160 311 S CA -1.024 57.105 58.200 -0.118 0.000 0.933 311 S CB 1.134 64.271 63.200 -0.105 0.000 1.100 311 S HN 0.365 nan 8.310 nan 0.000 0.468 312 N N 2.159 120.813 118.700 -0.077 0.000 2.135 312 N HA 0.012 4.752 4.740 -0.000 0.000 0.186 312 N C 0.191 175.668 175.510 -0.056 0.000 1.027 312 N CA 0.829 53.844 53.050 -0.058 0.000 0.849 312 N CB -0.274 38.189 38.487 -0.040 0.000 1.002 312 N HN 0.603 nan 8.380 nan 0.000 0.425 313 R N 0.856 121.321 120.500 -0.058 0.000 2.248 313 R HA 0.278 4.618 4.340 -0.000 0.000 0.337 313 R C -0.512 175.740 176.300 -0.080 0.000 1.085 313 R CA 0.049 56.115 56.100 -0.058 0.000 0.934 313 R CB 0.281 30.552 30.300 -0.049 0.000 1.034 313 R HN 0.157 nan 8.270 nan 0.000 0.465 314 L N 4.451 125.620 121.223 -0.089 0.000 2.529 314 L HA 0.286 4.626 4.340 -0.000 0.000 0.246 314 L C -0.942 175.870 176.870 -0.098 0.000 1.394 314 L CA -0.673 54.094 54.840 -0.122 0.000 0.906 314 L CB 1.501 43.444 42.059 -0.192 0.000 1.170 314 L HN 0.344 nan 8.230 nan 0.000 0.501 315 V N 1.674 121.545 119.914 -0.072 0.000 2.333 315 V HA 0.322 4.442 4.120 -0.000 0.000 0.274 315 V C -0.059 176.005 176.094 -0.050 0.000 1.028 315 V CA -0.540 61.729 62.300 -0.051 0.000 0.851 315 V CB 1.883 33.684 31.823 -0.036 0.000 1.000 315 V HN 0.316 nan 8.190 nan 0.000 0.456 316 L N 4.913 126.108 121.223 -0.047 0.000 2.264 316 L HA 0.775 5.115 4.340 -0.000 0.000 0.289 316 L C 0.653 177.511 176.870 -0.020 0.000 1.044 316 L CA -0.075 54.740 54.840 -0.041 0.000 0.807 316 L CB 1.181 43.211 42.059 -0.049 0.000 1.192 316 L HN 0.777 nan 8.230 nan 0.000 0.425 317 A N 3.437 126.247 122.820 -0.017 0.000 2.409 317 A HA 0.450 4.770 4.320 -0.000 0.000 0.262 317 A C 0.876 178.464 177.584 0.007 0.000 1.113 317 A CA 0.092 52.126 52.037 -0.004 0.000 0.790 317 A CB 0.122 19.115 19.000 -0.012 0.000 1.046 317 A HN 0.891 nan 8.150 nan 0.000 0.496 318 T N 1.960 116.534 114.554 0.033 0.000 3.039 318 T HA 0.237 4.587 4.350 -0.000 0.000 0.250 318 T C 1.323 176.059 174.700 0.059 0.000 1.052 318 T CA 1.026 63.153 62.100 0.045 0.000 1.125 318 T CB 0.118 69.017 68.868 0.052 0.000 0.908 318 T HN 0.840 nan 8.240 nan 0.000 0.473 319 G N 1.102 109.938 108.800 0.059 0.000 3.194 319 G HA2 0.741 4.701 3.960 -0.000 0.000 0.160 319 G HA3 0.741 4.701 3.960 -0.000 0.000 0.160 319 G C -0.991 173.899 174.900 -0.017 0.000 1.267 319 G CA -0.725 44.390 45.100 0.026 0.000 0.962 319 G HN 0.461 nan 8.290 nan 0.000 0.612 320 L N -3.321 117.878 121.223 -0.040 0.000 2.491 320 L HA 0.699 5.039 4.340 -0.000 0.000 0.254 320 L C -0.485 176.358 176.870 -0.046 0.000 1.048 320 L CA -1.428 53.379 54.840 -0.056 0.000 0.855 320 L CB 1.748 43.751 42.059 -0.094 0.000 1.466 320 L HN 0.318 nan 8.230 nan 0.000 0.409 321 R N 1.278 121.748 120.500 -0.050 0.000 2.500 321 R HA 0.003 4.343 4.340 -0.000 0.000 0.281 321 R C -0.348 175.963 176.300 0.019 0.000 0.953 321 R CA 0.796 56.884 56.100 -0.021 0.000 1.108 321 R CB -0.233 30.053 30.300 -0.023 0.000 0.901 321 R HN 0.726 nan 8.270 nan 0.000 0.410 322 N N 1.042 119.746 118.700 0.007 0.000 2.725 322 N HA 0.006 4.746 4.740 -0.000 0.000 0.225 322 N C -1.535 173.975 175.510 -0.001 0.000 1.465 322 N CA -0.154 52.903 53.050 0.011 0.000 0.830 322 N CB 0.604 39.079 38.487 -0.020 0.000 1.460 322 N HN 0.557 nan 8.380 nan 0.000 0.538 323 S N 0.360 116.064 115.700 0.006 0.000 2.565 323 S HA 0.628 5.098 4.470 -0.000 0.000 0.290 323 S C -1.475 173.128 174.600 0.005 0.000 1.150 323 S CA -0.893 57.308 58.200 0.001 0.000 1.058 323 S CB 1.338 64.537 63.200 -0.001 0.000 1.032 323 S HN 0.217 nan 8.310 nan 0.000 0.510 324 P HA 0.000 nan 4.420 nan 0.000 0.216 324 P CA 0.000 63.100 63.100 0.001 0.000 0.800 324 P CB 0.000 31.699 31.700 -0.001 0.000 0.726