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 2a3w_1_A DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.292 175.328 -0.060 0.000 0.993 1 H CA 0.000 56.000 56.048 -0.080 0.000 1.023 1 H CB 0.000 29.739 29.762 -0.038 0.000 1.292 2 T N 1.416 116.022 114.554 0.086 0.000 2.876 2 T HA 0.078 4.437 4.350 0.015 0.000 0.289 2 T C -0.524 174.151 174.700 -0.043 0.000 1.014 2 T CA -0.781 61.343 62.100 0.040 0.000 0.986 2 T CB 2.265 71.204 68.868 0.117 0.000 1.021 2 T HN 0.491 nan 8.240 nan 0.000 0.458 3 D N 2.484 122.846 120.400 -0.063 0.000 2.352 3 D HA 0.154 4.803 4.640 0.015 0.000 0.245 3 D C 0.033 176.213 176.300 -0.200 0.000 1.224 3 D CA -0.549 53.392 54.000 -0.099 0.000 0.879 3 D CB 0.638 41.418 40.800 -0.034 0.000 1.057 3 D HN 0.149 nan 8.370 nan 0.000 0.491 4 L N 2.837 123.804 121.223 -0.427 0.000 2.685 4 L HA 0.158 4.507 4.340 0.015 0.000 0.233 4 L C 0.548 177.281 176.870 -0.230 0.000 1.173 4 L CA 0.010 54.464 54.840 -0.644 0.000 0.961 4 L CB -0.910 40.163 42.059 -1.644 0.000 1.217 4 L HN 0.222 nan 8.230 nan 0.000 0.478 5 S N 0.489 116.183 115.700 -0.011 0.000 2.626 5 S HA 0.279 4.758 4.470 0.015 0.000 0.303 5 S C 1.400 176.058 174.600 0.096 0.000 1.256 5 S CA 0.760 59.049 58.200 0.148 0.000 1.069 5 S CB 0.003 63.260 63.200 0.095 0.000 0.807 5 S HN 0.714 nan 8.310 nan 0.000 0.500 6 G N 2.925 111.795 108.800 0.116 0.000 2.153 6 G HA2 -0.253 3.716 3.960 0.015 0.000 0.252 6 G HA3 -0.253 3.716 3.960 0.015 0.000 0.252 6 G C -0.169 174.742 174.900 0.019 0.000 0.994 6 G CA 0.449 45.566 45.100 0.028 0.000 0.698 6 G HN 0.612 nan 8.290 nan 0.000 0.521 7 K N -0.877 119.588 120.400 0.108 0.000 2.443 7 K HA 0.750 5.079 4.320 0.015 0.000 0.251 7 K C -0.032 176.690 176.600 0.203 0.000 0.972 7 K CA -0.562 55.764 56.287 0.065 0.000 0.833 7 K CB 3.113 35.580 32.500 -0.055 0.000 1.317 7 K HN 0.576 nan 8.250 nan 0.000 0.441 8 V N -1.687 118.296 119.914 0.115 0.000 3.001 8 V HA 0.607 4.736 4.120 0.015 0.000 0.314 8 V C -0.878 175.254 176.094 0.063 0.000 1.099 8 V CA -1.073 61.352 62.300 0.209 0.000 0.989 8 V CB 1.092 33.090 31.823 0.291 0.000 1.040 8 V HN 0.483 nan 8.190 nan 0.000 0.434 9 F N 1.362 121.470 119.950 0.264 0.000 2.420 9 F HA 0.619 5.155 4.527 0.014 0.000 0.352 9 F C 0.380 176.141 175.800 -0.064 0.000 1.108 9 F CA -0.619 57.352 58.000 -0.049 0.000 1.162 9 F CB 1.456 40.374 39.000 -0.137 0.000 1.118 9 F HN 0.304 nan 8.300 nan 0.000 0.510 10 V N 5.274 125.172 119.914 -0.028 0.000 2.347 10 V HA 0.267 4.396 4.120 0.015 0.000 0.280 10 V C -0.527 175.368 176.094 -0.331 0.000 1.021 10 V CA -0.788 61.481 62.300 -0.050 0.000 0.847 10 V CB 0.767 32.571 31.823 -0.033 0.000 0.990 10 V HN 0.420 nan 8.190 nan 0.000 0.444 11 F N 6.479 126.417 119.950 -0.020 0.000 2.309 11 F HA 0.397 4.933 4.527 0.015 0.000 0.366 11 F C -1.650 174.011 175.800 -0.232 0.000 1.104 11 F CA -2.254 55.671 58.000 -0.126 0.000 1.179 11 F CB 1.069 40.053 39.000 -0.026 0.000 1.437 11 F HN 0.396 nan 8.300 nan 0.000 0.528 12 P HA -0.015 nan 4.420 nan 0.000 0.236 12 P C -0.526 176.719 177.300 -0.092 0.000 1.177 12 P CA 0.622 63.585 63.100 -0.228 0.000 0.773 12 P CB 0.278 31.703 31.700 -0.460 0.000 0.878 13 R N -1.653 118.827 120.500 -0.034 0.000 2.739 13 R HA 0.472 4.821 4.340 0.015 0.000 0.271 13 R C -0.894 175.410 176.300 0.006 0.000 1.010 13 R CA -1.008 55.106 56.100 0.024 0.000 0.897 13 R CB 0.971 31.354 30.300 0.138 0.000 1.236 13 R HN -0.243 nan 8.270 nan 0.000 0.466 14 E N 1.639 121.831 120.200 -0.013 0.000 2.344 14 E HA 0.273 4.632 4.350 0.015 0.000 0.270 14 E C -0.927 175.688 176.600 0.026 0.000 1.021 14 E CA 0.029 56.420 56.400 -0.016 0.000 0.887 14 E CB 0.702 30.388 29.700 -0.024 0.000 0.997 14 E HN 0.699 nan 8.360 nan 0.000 0.429 15 S N 1.941 117.659 115.700 0.030 0.000 2.661 15 S HA 0.192 4.671 4.470 0.015 0.000 0.268 15 S C -0.531 174.099 174.600 0.051 0.000 1.162 15 S CA -0.720 57.512 58.200 0.053 0.000 0.817 15 S CB 1.432 64.683 63.200 0.084 0.000 1.141 15 S HN 0.360 nan 8.310 nan 0.000 0.477 16 V N 0.726 120.687 119.914 0.078 0.000 3.376 16 V HA 0.350 4.479 4.120 0.015 0.000 0.313 16 V C 0.763 176.962 176.094 0.175 0.000 1.393 16 V CA 1.160 63.528 62.300 0.114 0.000 1.125 16 V CB -0.286 31.608 31.823 0.118 0.000 1.037 16 V HN 1.050 nan 8.190 nan 0.000 0.440 17 T N -0.887 113.751 114.554 0.140 0.000 3.075 17 T HA 0.201 4.560 4.350 0.015 0.000 0.251 17 T C 0.171 175.016 174.700 0.242 0.000 0.979 17 T CA -0.077 62.150 62.100 0.211 0.000 1.033 17 T CB 0.244 69.209 68.868 0.161 0.000 1.104 17 T HN 0.375 nan 8.240 nan 0.000 0.473 18 D N 3.399 123.892 120.400 0.156 0.000 2.371 18 D HA 0.273 4.922 4.640 0.015 0.000 0.256 18 D C 0.019 176.426 176.300 0.178 0.000 1.193 18 D CA 0.354 54.451 54.000 0.161 0.000 0.881 18 D CB 0.386 41.297 40.800 0.185 0.000 1.143 18 D HN 0.602 nan 8.370 nan 0.000 0.473 19 H N -1.609 117.466 119.070 0.008 0.000 3.014 19 H HA 0.508 5.073 4.556 0.015 0.000 0.337 19 H C -1.705 173.623 175.328 0.001 0.000 1.320 19 H CA -0.979 55.054 56.048 -0.026 0.000 1.128 19 H CB 0.348 29.908 29.762 -0.337 0.000 1.862 19 H HN 0.047 nan 8.280 nan 0.000 0.536 20 V N 2.218 122.136 119.914 0.008 0.000 2.448 20 V HA 0.228 4.357 4.120 0.015 0.000 0.295 20 V C -0.259 175.804 176.094 -0.052 0.000 1.025 20 V CA -0.945 61.238 62.300 -0.195 0.000 0.859 20 V CB 1.447 32.944 31.823 -0.544 0.000 0.988 20 V HN 0.640 nan 8.190 nan 0.000 0.431 21 N N 3.796 122.482 118.700 -0.023 0.000 2.472 21 N HA 0.517 5.266 4.740 0.015 0.000 0.277 21 N C -0.912 174.600 175.510 0.004 0.000 1.081 21 N CA -0.471 52.587 53.050 0.012 0.000 0.973 21 N CB 1.730 40.230 38.487 0.022 0.000 1.105 21 N HN 0.345 nan 8.380 nan 0.000 0.470 22 L N 2.775 123.986 121.223 -0.020 0.000 2.307 22 L HA 0.526 4.875 4.340 0.015 0.000 0.284 22 L C -0.095 176.765 176.870 -0.017 0.000 1.023 22 L CA -0.511 54.343 54.840 0.022 0.000 0.810 22 L CB 1.067 43.156 42.059 0.049 0.000 1.231 22 L HN 0.417 nan 8.230 nan 0.000 0.423 23 I N 2.010 122.571 120.570 -0.016 0.000 2.362 23 I HA 0.367 4.546 4.170 0.015 0.000 0.289 23 I C 0.342 176.447 176.117 -0.020 0.000 0.994 23 I CA -0.097 61.177 61.300 -0.043 0.000 1.158 23 I CB 1.846 39.799 38.000 -0.079 0.000 1.315 23 I HN 0.510 nan 8.210 nan 0.000 0.451 24 T N 6.346 120.904 114.554 0.005 0.000 2.859 24 T HA 0.512 4.871 4.350 0.015 0.000 0.281 24 T C -1.854 172.873 174.700 0.046 0.000 1.005 24 T CA -1.666 60.460 62.100 0.042 0.000 1.025 24 T CB 1.325 70.241 68.868 0.080 0.000 0.977 24 T HN 0.456 nan 8.240 nan 0.000 0.458 25 P HA 0.165 nan 4.420 nan 0.000 0.256 25 P C 1.269 178.612 177.300 0.071 0.000 1.384 25 P CA -0.183 62.958 63.100 0.068 0.000 0.879 25 P CB 0.027 31.777 31.700 0.083 0.000 1.403 26 L N 1.160 122.431 121.223 0.080 0.000 1.943 26 L HA -0.226 4.123 4.340 0.015 0.000 0.215 26 L C 1.441 178.360 176.870 0.082 0.000 1.074 26 L CA 2.413 57.309 54.840 0.093 0.000 0.759 26 L CB -0.649 41.484 42.059 0.123 0.000 0.888 26 L HN -0.069 nan 8.230 nan 0.000 0.433 27 E N -1.673 118.574 120.200 0.079 0.000 4.976 27 E HA -0.316 4.043 4.350 0.015 0.000 0.222 27 E C 0.540 177.186 176.600 0.078 0.000 0.944 27 E CA 1.797 58.239 56.400 0.071 0.000 1.778 27 E CB -1.431 28.304 29.700 0.058 0.000 1.790 27 E HN 0.637 nan 8.360 nan 0.000 0.404 28 K N 1.811 122.261 120.400 0.083 0.000 2.174 28 K HA 0.298 4.627 4.320 0.015 0.000 0.275 28 K C -2.523 174.132 176.600 0.093 0.000 1.015 28 K CA -1.757 54.577 56.287 0.078 0.000 0.933 28 K CB 0.899 33.436 32.500 0.062 0.000 1.025 28 K HN -0.166 nan 8.250 nan 0.000 0.463 29 P HA -0.028 nan 4.420 nan 0.000 0.266 29 P C -0.851 176.465 177.300 0.027 0.000 1.195 29 P CA 0.172 63.331 63.100 0.097 0.000 0.768 29 P CB 0.451 32.249 31.700 0.163 0.000 0.838 30 L N 3.513 124.782 121.223 0.077 0.000 2.265 30 L HA 0.206 4.555 4.340 0.015 0.000 0.288 30 L C 1.423 178.347 176.870 0.092 0.000 1.058 30 L CA 0.126 55.034 54.840 0.113 0.000 0.809 30 L CB 0.754 42.939 42.059 0.210 0.000 1.179 30 L HN 0.448 nan 8.230 nan 0.000 0.429 31 Q N 1.474 121.234 119.800 -0.067 0.000 2.396 31 Q HA 0.190 4.539 4.340 0.015 0.000 0.220 31 Q C -0.245 175.702 176.000 -0.089 0.000 0.900 31 Q CA 0.369 56.073 55.803 -0.166 0.000 0.925 31 Q CB 0.809 29.286 28.738 -0.436 0.000 1.065 31 Q HN 0.574 nan 8.270 nan 0.000 0.535 32 N N 0.137 118.851 118.700 0.023 0.000 2.225 32 N HA 0.447 5.196 4.740 0.015 0.000 0.298 32 N C -1.326 174.333 175.510 0.248 0.000 1.076 32 N CA -0.344 52.716 53.050 0.017 0.000 0.792 32 N CB 2.042 40.495 38.487 -0.057 0.000 1.498 32 N HN 0.006 nan 8.380 nan 0.000 0.474 33 F N -1.566 118.468 119.950 0.141 0.000 2.668 33 F HA 0.722 5.258 4.527 0.014 0.000 0.309 33 F C -1.159 174.734 175.800 0.155 0.000 1.117 33 F CA -0.634 57.465 58.000 0.167 0.000 0.951 33 F CB 1.551 40.653 39.000 0.169 0.000 1.323 33 F HN 0.126 nan 8.300 nan 0.000 0.451 34 T N 3.125 117.938 114.554 0.433 0.000 2.916 34 T HA 0.653 5.012 4.350 0.015 0.000 0.298 34 T C -1.915 173.164 174.700 0.632 0.000 1.031 34 T CA -0.459 61.854 62.100 0.355 0.000 0.993 34 T CB 1.729 70.686 68.868 0.149 0.000 1.045 34 T HN 0.853 nan 8.240 nan 0.000 0.454 35 L N 2.829 124.336 121.223 0.473 0.000 2.381 35 L HA 0.810 5.159 4.340 0.015 0.000 0.274 35 L C -1.401 175.656 176.870 0.312 0.000 0.988 35 L CA -0.255 54.789 54.840 0.342 0.000 0.824 35 L CB 0.961 43.065 42.059 0.076 0.000 1.263 35 L HN 0.813 nan 8.230 nan 0.000 0.410 36 c N 5.038 123.876 118.600 0.397 0.000 2.563 36 c HA 0.934 5.513 4.570 0.015 0.000 0.314 36 c C -0.716 173.525 174.090 0.251 0.000 1.199 36 c CA -0.695 55.764 56.329 0.216 0.000 1.564 36 c CB 0.842 43.612 42.510 0.434 0.000 2.173 36 c HN 0.825 nan 8.230 nan 0.000 0.485 37 F N -0.328 119.564 119.950 -0.096 0.000 2.770 37 F HA 0.696 5.232 4.527 0.015 0.000 0.313 37 F C -1.064 174.688 175.800 -0.080 0.000 1.154 37 F CA -1.245 56.707 58.000 -0.080 0.000 0.923 37 F CB 0.838 39.802 39.000 -0.060 0.000 1.301 37 F HN 0.380 nan 8.300 nan 0.000 0.449 38 R N 1.294 121.954 120.500 0.266 0.000 2.532 38 R HA 0.918 5.267 4.340 0.015 0.000 0.295 38 R C -1.138 175.517 176.300 0.591 0.000 0.968 38 R CA -1.095 55.246 56.100 0.403 0.000 0.916 38 R CB 1.976 32.558 30.300 0.469 0.000 1.124 38 R HN 0.993 nan 8.270 nan 0.000 0.463 39 A N 2.022 125.158 122.820 0.528 0.000 2.515 39 A HA 0.540 4.869 4.320 0.015 0.000 0.298 39 A C -2.009 175.685 177.584 0.185 0.000 1.059 39 A CA -0.541 51.767 52.037 0.451 0.000 0.698 39 A CB 1.669 20.949 19.000 0.468 0.000 1.289 39 A HN 0.637 nan 8.150 nan 0.000 0.404 40 Y N 1.325 121.525 120.300 -0.167 0.000 2.322 40 Y HA 0.677 5.234 4.550 0.012 0.000 0.324 40 Y C -0.462 175.314 175.900 -0.207 0.000 1.027 40 Y CA -1.018 56.789 58.100 -0.489 0.000 1.179 40 Y CB 1.633 39.217 38.460 -1.460 0.000 1.136 40 Y HN 0.911 nan 8.280 nan 0.000 0.449 41 S N 3.457 119.098 115.700 -0.098 0.000 2.536 41 S HA 0.455 4.934 4.470 0.015 0.000 0.271 41 S C -0.881 173.583 174.600 -0.227 0.000 1.134 41 S CA -0.585 57.434 58.200 -0.302 0.000 0.897 41 S CB 0.988 63.986 63.200 -0.336 0.000 1.094 41 S HN 0.673 nan 8.310 nan 0.000 0.473 42 D N 3.117 123.335 120.400 -0.303 0.000 2.501 42 D HA 0.230 4.879 4.640 0.015 0.000 0.226 42 D C 0.202 176.558 176.300 0.093 0.000 1.198 42 D CA -0.285 53.597 54.000 -0.196 0.000 0.830 42 D CB -0.303 40.279 40.800 -0.362 0.000 1.014 42 D HN 0.402 nan 8.370 nan 0.000 0.496 43 L N 0.438 121.685 121.223 0.038 0.000 2.453 43 L HA 0.137 4.486 4.340 0.015 0.000 0.272 43 L C 1.229 178.264 176.870 0.276 0.000 1.182 43 L CA -0.073 54.824 54.840 0.094 0.000 0.858 43 L CB 1.256 43.257 42.059 -0.097 0.000 1.120 43 L HN 0.032 nan 8.230 nan 0.000 0.474 44 S N 0.964 116.739 115.700 0.124 0.000 2.499 44 S HA 0.077 4.556 4.470 0.015 0.000 0.225 44 S C 0.680 175.239 174.600 -0.069 0.000 1.050 44 S CA -0.233 57.908 58.200 -0.098 0.000 0.928 44 S CB 0.248 63.364 63.200 -0.141 0.000 0.803 44 S HN 0.671 nan 8.310 nan 0.000 0.506 45 R N 1.441 121.947 120.500 0.009 0.000 2.801 45 R HA 0.593 4.942 4.340 0.015 0.000 0.273 45 R C 0.211 176.518 176.300 0.011 0.000 1.080 45 R CA -0.032 56.071 56.100 0.005 0.000 1.197 45 R CB 0.096 30.413 30.300 0.029 0.000 1.109 45 R HN 0.089 nan 8.270 nan 0.000 0.535 46 A N 0.961 123.743 122.820 -0.064 0.000 2.425 46 A HA 0.379 4.708 4.320 0.015 0.000 0.242 46 A C -0.819 176.668 177.584 -0.162 0.000 1.077 46 A CA -0.209 51.675 52.037 -0.255 0.000 0.781 46 A CB -0.198 18.694 19.000 -0.179 0.000 1.020 46 A HN 0.765 nan 8.150 nan 0.000 0.494 47 Y N -1.048 118.981 120.300 -0.451 0.000 2.592 47 Y HA 0.633 5.191 4.550 0.013 0.000 0.334 47 Y C -0.215 175.476 175.900 -0.348 0.000 1.136 47 Y CA -0.751 57.193 58.100 -0.259 0.000 1.042 47 Y CB 0.724 39.168 38.460 -0.025 0.000 1.325 47 Y HN 0.620 nan 8.280 nan 0.000 0.457 48 S N 1.678 117.484 115.700 0.177 0.000 2.523 48 S HA 0.416 4.895 4.470 0.015 0.000 0.275 48 S C 0.134 174.848 174.600 0.190 0.000 1.281 48 S CA -0.530 57.816 58.200 0.242 0.000 1.050 48 S CB 0.447 63.793 63.200 0.244 0.000 0.937 48 S HN 0.807 nan 8.310 nan 0.000 0.492 49 L N 3.663 124.987 121.223 0.169 0.000 2.316 49 L HA 0.460 4.809 4.340 0.015 0.000 0.207 49 L C -0.008 176.803 176.870 -0.099 0.000 1.070 49 L CA 0.294 55.129 54.840 -0.009 0.000 0.820 49 L CB 0.160 42.348 42.059 0.215 0.000 0.992 49 L HN 0.707 nan 8.230 nan 0.000 0.466 50 F N -0.249 119.650 119.950 -0.085 0.000 2.653 50 F HA 0.400 4.936 4.527 0.015 0.000 0.327 50 F C -0.555 175.267 175.800 0.036 0.000 1.195 50 F CA -0.659 57.287 58.000 -0.090 0.000 0.993 50 F CB 1.627 40.574 39.000 -0.088 0.000 1.259 50 F HN -0.362 nan 8.300 nan 0.000 0.478 51 S N 6.115 121.625 115.700 -0.317 0.000 2.530 51 S HA 0.520 4.999 4.470 0.015 0.000 0.322 51 S C -1.976 172.502 174.600 -0.203 0.000 1.085 51 S CA -0.311 57.806 58.200 -0.138 0.000 1.096 51 S CB 0.633 63.782 63.200 -0.085 0.000 0.988 51 S HN 0.598 nan 8.310 nan 0.000 0.466 52 Y N 5.488 125.692 120.300 -0.160 0.000 2.349 52 Y HA 0.610 5.170 4.550 0.015 0.000 0.324 52 Y C -1.136 174.759 175.900 -0.008 0.000 1.005 52 Y CA -1.018 57.019 58.100 -0.104 0.000 1.240 52 Y CB 0.727 39.194 38.460 0.011 0.000 1.117 52 Y HN 0.664 nan 8.280 nan 0.000 0.463 53 N N 2.414 121.165 118.700 0.085 0.000 2.335 53 N HA 0.607 5.356 4.740 0.015 0.000 0.304 53 N C -0.733 174.886 175.510 0.181 0.000 1.135 53 N CA -0.386 52.754 53.050 0.150 0.000 0.817 53 N CB 2.024 40.572 38.487 0.102 0.000 1.294 53 N HN 0.658 nan 8.380 nan 0.000 0.497 54 T N -2.112 112.578 114.554 0.226 0.000 2.926 54 T HA 0.393 4.752 4.350 0.015 0.000 0.289 54 T C -0.134 174.534 174.700 -0.053 0.000 1.054 54 T CA -0.792 61.404 62.100 0.161 0.000 1.015 54 T CB 1.149 70.077 68.868 0.099 0.000 1.167 54 T HN 0.220 nan 8.240 nan 0.000 0.526 55 Q N 0.464 119.933 119.800 -0.551 0.000 2.239 55 Q HA 0.398 4.747 4.340 0.015 0.000 0.286 55 Q C 1.414 177.294 176.000 -0.200 0.000 1.102 55 Q CA 1.717 57.170 55.803 -0.584 0.000 0.936 55 Q CB -0.624 27.717 28.738 -0.661 0.000 1.127 55 Q HN 1.465 nan 8.270 nan 0.000 0.380 56 G N 3.886 112.623 108.800 -0.104 0.000 2.155 56 G HA2 -0.326 3.643 3.960 0.015 0.000 0.257 56 G HA3 -0.326 3.643 3.960 0.015 0.000 0.257 56 G C -0.053 174.848 174.900 0.002 0.000 0.983 56 G CA 0.405 45.482 45.100 -0.039 0.000 0.676 56 G HN 0.553 nan 8.290 nan 0.000 0.528 57 R N 0.200 120.714 120.500 0.025 0.000 2.521 57 R HA 0.463 4.812 4.340 0.015 0.000 0.295 57 R C -0.919 175.426 176.300 0.077 0.000 1.183 57 R CA -0.634 55.503 56.100 0.062 0.000 0.957 57 R CB 1.009 31.365 30.300 0.094 0.000 1.171 57 R HN 0.238 nan 8.270 nan 0.000 0.494 58 D N 1.422 121.852 120.400 0.050 0.000 2.304 58 D HA 0.124 4.773 4.640 0.015 0.000 0.247 58 D C -0.177 176.142 176.300 0.031 0.000 1.089 58 D CA 0.326 54.343 54.000 0.029 0.000 0.910 58 D CB 0.664 41.460 40.800 -0.006 0.000 1.199 58 D HN 0.431 nan 8.370 nan 0.000 0.426 59 N N 1.698 120.397 118.700 -0.001 0.000 2.727 59 N HA -0.226 4.523 4.740 0.015 0.000 0.249 59 N C 0.507 176.066 175.510 0.082 0.000 1.048 59 N CA 0.871 53.906 53.050 -0.026 0.000 0.714 59 N CB -0.989 37.403 38.487 -0.158 0.000 0.959 59 N HN 0.567 nan 8.380 nan 0.000 0.544 60 E N 0.068 120.353 120.200 0.140 0.000 2.072 60 E HA 0.003 4.362 4.350 0.015 0.000 0.191 60 E C 0.398 177.038 176.600 0.068 0.000 0.985 60 E CA 0.967 57.471 56.400 0.173 0.000 0.801 60 E CB 0.166 30.051 29.700 0.307 0.000 0.750 60 E HN 0.416 nan 8.360 nan 0.000 0.452 61 L N 0.378 121.637 121.223 0.060 0.000 2.541 61 L HA 0.505 4.854 4.340 0.015 0.000 0.266 61 L C -2.172 174.789 176.870 0.152 0.000 0.966 61 L CA -1.031 53.768 54.840 -0.068 0.000 0.871 61 L CB 1.515 43.212 42.059 -0.604 0.000 1.232 61 L HN 0.027 nan 8.230 nan 0.000 0.408 62 L N 5.849 127.209 121.223 0.229 0.000 2.470 62 L HA 0.770 5.119 4.340 0.015 0.000 0.268 62 L C -1.493 175.639 176.870 0.437 0.000 0.964 62 L CA -0.347 54.663 54.840 0.284 0.000 0.839 62 L CB 2.349 44.439 42.059 0.053 0.000 1.276 62 L HN 0.349 nan 8.230 nan 0.000 0.403 63 V N 5.513 125.718 119.914 0.485 0.000 2.350 63 V HA 0.410 4.539 4.120 0.015 0.000 0.276 63 V C -1.124 175.282 176.094 0.520 0.000 1.028 63 V CA -0.431 62.208 62.300 0.564 0.000 0.860 63 V CB 0.941 33.129 31.823 0.608 0.000 0.990 63 V HN 0.693 nan 8.190 nan 0.000 0.453 64 Y N 4.345 124.851 120.300 0.343 0.000 2.373 64 Y HA 0.566 5.126 4.550 0.016 0.000 0.336 64 Y C -0.110 175.813 175.900 0.038 0.000 0.979 64 Y CA -1.271 56.938 58.100 0.182 0.000 1.080 64 Y CB 1.876 40.473 38.460 0.228 0.000 1.190 64 Y HN 0.615 nan 8.280 nan 0.000 0.446 65 K N 5.084 125.132 120.400 -0.587 0.000 2.266 65 K HA 0.228 4.557 4.320 0.015 0.000 0.274 65 K C 0.488 176.587 176.600 -0.836 0.000 1.090 65 K CA -0.118 55.715 56.287 -0.757 0.000 0.925 65 K CB 0.641 32.519 32.500 -1.036 0.000 1.225 65 K HN 0.716 nan 8.250 nan 0.000 0.458 66 E N 3.965 123.890 120.200 -0.459 0.000 2.072 66 E HA -0.139 4.221 4.350 0.015 0.000 0.191 66 E C 0.165 176.598 176.600 -0.279 0.000 0.985 66 E CA 1.204 57.455 56.400 -0.249 0.000 0.801 66 E CB -0.052 29.614 29.700 -0.057 0.000 0.750 66 E HN 0.696 nan 8.360 nan 0.000 0.452 67 R N -1.688 118.611 120.500 -0.335 0.000 2.752 67 R HA 0.350 4.699 4.340 0.015 0.000 0.277 67 R C -0.874 175.224 176.300 -0.337 0.000 1.024 67 R CA -0.742 55.183 56.100 -0.291 0.000 0.866 67 R CB 0.695 30.874 30.300 -0.201 0.000 1.278 67 R HN -0.189 nan 8.270 nan 0.000 0.473 68 V N 1.407 121.136 119.914 -0.309 0.000 2.644 68 V HA 0.205 4.334 4.120 0.015 0.000 0.305 68 V C 1.546 177.513 176.094 -0.213 0.000 1.053 68 V CA 2.174 64.312 62.300 -0.269 0.000 1.186 68 V CB 0.596 32.227 31.823 -0.321 0.000 0.895 68 V HN 1.085 nan 8.190 nan 0.000 0.490 69 G N 3.842 112.534 108.800 -0.180 0.000 2.148 69 G HA2 -0.230 3.739 3.960 0.015 0.000 0.254 69 G HA3 -0.230 3.739 3.960 0.015 0.000 0.254 69 G C -0.041 174.768 174.900 -0.151 0.000 0.981 69 G CA 0.383 45.423 45.100 -0.101 0.000 0.670 69 G HN 0.731 nan 8.290 nan 0.000 0.528 70 E N -0.901 119.084 120.200 -0.358 0.000 2.263 70 E HA 0.585 4.944 4.350 0.015 0.000 0.268 70 E C -1.399 174.851 176.600 -0.583 0.000 0.884 70 E CA -0.747 55.461 56.400 -0.320 0.000 0.766 70 E CB 1.413 30.981 29.700 -0.220 0.000 1.196 70 E HN 0.242 nan 8.360 nan 0.000 0.416 71 Y N 0.676 120.769 120.300 -0.344 0.000 2.350 71 Y HA 0.400 4.958 4.550 0.012 0.000 0.338 71 Y C -0.062 175.628 175.900 -0.349 0.000 0.961 71 Y CA -0.633 57.157 58.100 -0.516 0.000 1.100 71 Y CB 2.235 39.995 38.460 -1.167 0.000 1.179 71 Y HN 0.292 nan 8.280 nan 0.000 0.454 72 S N 3.654 119.426 115.700 0.121 0.000 2.472 72 S HA 0.592 5.071 4.470 0.015 0.000 0.303 72 S C -1.411 173.540 174.600 0.586 0.000 1.099 72 S CA -0.622 57.763 58.200 0.307 0.000 1.077 72 S CB 1.331 64.701 63.200 0.284 0.000 1.031 72 S HN 0.505 nan 8.310 nan 0.000 0.487 73 L N 3.691 125.220 121.223 0.510 0.000 2.322 73 L HA 0.606 4.955 4.340 0.015 0.000 0.281 73 L C -1.878 175.094 176.870 0.170 0.000 1.014 73 L CA -0.367 54.712 54.840 0.398 0.000 0.815 73 L CB 0.588 42.777 42.059 0.217 0.000 1.247 73 L HN 0.574 nan 8.230 nan 0.000 0.421 74 Y N 5.659 126.034 120.300 0.125 0.000 2.341 74 Y HA 0.604 5.162 4.550 0.014 0.000 0.337 74 Y C -0.141 175.725 175.900 -0.056 0.000 1.014 74 Y CA -0.781 57.341 58.100 0.036 0.000 1.111 74 Y CB 1.473 39.952 38.460 0.033 0.000 1.194 74 Y HN 0.309 nan 8.280 nan 0.000 0.462 75 I N 2.400 122.944 120.570 -0.044 0.000 2.418 75 I HA 0.298 4.477 4.170 0.015 0.000 0.287 75 I C 0.736 176.711 176.117 -0.236 0.000 1.008 75 I CA -0.866 60.287 61.300 -0.244 0.000 1.104 75 I CB 1.151 38.732 38.000 -0.698 0.000 1.264 75 I HN 0.853 nan 8.210 nan 0.000 0.438 76 G N 6.260 114.978 108.800 -0.138 0.000 2.393 76 G HA2 -0.337 3.632 3.960 0.015 0.000 0.299 76 G HA3 -0.337 3.632 3.960 0.015 0.000 0.299 76 G C 0.995 175.814 174.900 -0.135 0.000 0.990 76 G CA 1.063 46.037 45.100 -0.210 0.000 1.118 76 G HN 0.881 nan 8.290 nan 0.000 0.513 77 R N -2.445 118.099 120.500 0.073 0.000 3.746 77 R HA -0.197 4.152 4.340 0.015 0.000 0.465 77 R C 0.932 177.420 176.300 0.313 0.000 0.725 77 R CA 1.976 58.197 56.100 0.202 0.000 1.545 77 R CB -1.566 28.824 30.300 0.150 0.000 2.197 77 R HN 0.803 nan 8.270 nan 0.000 0.438 78 H N 1.042 120.096 119.070 -0.027 0.000 2.511 78 H HA 0.358 4.923 4.556 0.015 0.000 0.346 78 H C 0.263 175.481 175.328 -0.184 0.000 1.128 78 H CA -0.138 55.855 56.048 -0.091 0.000 1.342 78 H CB 1.164 30.852 29.762 -0.123 0.000 1.470 78 H HN 0.148 nan 8.280 nan 0.000 0.546 79 K N 0.430 120.709 120.400 -0.203 0.000 2.435 79 K HA 0.595 4.924 4.320 0.015 0.000 0.251 79 K C -1.289 175.185 176.600 -0.209 0.000 0.954 79 K CA -0.915 55.102 56.287 -0.450 0.000 0.820 79 K CB 2.176 33.999 32.500 -1.129 0.000 1.292 79 K HN 0.363 nan 8.250 nan 0.000 0.436 80 V N -1.907 117.929 119.914 -0.132 0.000 3.001 80 V HA 0.741 4.870 4.120 0.015 0.000 0.314 80 V C -1.041 175.078 176.094 0.041 0.000 1.099 80 V CA -0.512 61.781 62.300 -0.013 0.000 0.989 80 V CB 1.867 33.731 31.823 0.068 0.000 1.040 80 V HN 0.911 nan 8.190 nan 0.000 0.434 81 T N 1.976 116.560 114.554 0.049 0.000 2.916 81 T HA 0.694 5.053 4.350 0.015 0.000 0.298 81 T C -0.538 174.189 174.700 0.045 0.000 1.031 81 T CA -0.371 61.759 62.100 0.049 0.000 0.993 81 T CB 1.738 70.605 68.868 -0.003 0.000 1.045 81 T HN 0.914 nan 8.240 nan 0.000 0.454 82 S N 1.742 117.453 115.700 0.018 0.000 2.570 82 S HA 0.615 5.094 4.470 0.015 0.000 0.286 82 S C -0.789 173.789 174.600 -0.036 0.000 1.099 82 S CA -0.931 57.271 58.200 0.003 0.000 0.913 82 S CB 1.623 64.862 63.200 0.066 0.000 1.085 82 S HN 0.525 nan 8.310 nan 0.000 0.480 83 K N 0.939 121.324 120.400 -0.024 0.000 2.156 83 K HA 0.832 5.161 4.320 0.015 0.000 0.250 83 K C -1.307 175.289 176.600 -0.007 0.000 0.955 83 K CA -0.757 55.518 56.287 -0.020 0.000 0.855 83 K CB 2.048 34.530 32.500 -0.030 0.000 1.101 83 K HN 0.294 nan 8.250 nan 0.000 0.434 84 V N 2.748 122.671 119.914 0.016 0.000 3.048 84 V HA 0.384 4.513 4.120 0.015 0.000 0.303 84 V C -1.485 174.624 176.094 0.026 0.000 1.214 84 V CA -0.886 61.426 62.300 0.020 0.000 0.984 84 V CB 1.896 33.744 31.823 0.042 0.000 1.054 84 V HN 0.642 nan 8.190 nan 0.000 0.430 85 I N 5.885 126.465 120.570 0.017 0.000 2.436 85 I HA 0.387 4.566 4.170 0.015 0.000 0.289 85 I C 0.305 176.452 176.117 0.050 0.000 1.083 85 I CA 0.485 61.800 61.300 0.025 0.000 1.372 85 I CB 0.430 38.440 38.000 0.016 0.000 1.408 85 I HN 0.769 nan 8.210 nan 0.000 0.516 86 E N 6.693 126.933 120.200 0.068 0.000 2.383 86 E HA 0.486 4.845 4.350 0.015 0.000 0.275 86 E C -1.420 175.249 176.600 0.114 0.000 0.918 86 E CA -1.158 55.301 56.400 0.100 0.000 0.764 86 E CB 1.859 31.646 29.700 0.144 0.000 1.252 86 E HN 0.342 nan 8.360 nan 0.000 0.449 87 K N 1.048 121.522 120.400 0.124 0.000 2.168 87 K HA 0.388 4.717 4.320 0.015 0.000 0.258 87 K C -0.981 175.756 176.600 0.228 0.000 1.010 87 K CA -0.358 56.014 56.287 0.141 0.000 0.929 87 K CB 0.620 33.179 32.500 0.098 0.000 0.998 87 K HN 0.453 nan 8.250 nan 0.000 0.479 88 F N 2.060 122.040 119.950 0.050 0.000 2.588 88 F HA 0.365 4.896 4.527 0.006 0.000 0.314 88 F C -2.422 173.407 175.800 0.048 0.000 1.134 88 F CA -1.978 56.054 58.000 0.054 0.000 0.961 88 F CB 1.072 40.093 39.000 0.035 0.000 1.239 88 F HN 0.368 nan 8.300 nan 0.000 0.448 89 P HA 0.758 nan 4.420 nan 0.000 0.276 89 P C -1.699 175.562 177.300 -0.066 0.000 1.244 89 P CA -0.575 62.146 63.100 -0.631 0.000 0.801 89 P CB 1.443 32.755 31.700 -0.648 0.000 1.006 90 A N 1.586 124.472 122.820 0.109 0.000 2.555 90 A HA 0.594 4.923 4.320 0.015 0.000 0.297 90 A C -3.026 174.593 177.584 0.059 0.000 1.060 90 A CA -1.257 50.832 52.037 0.088 0.000 0.710 90 A CB 0.637 19.688 19.000 0.084 0.000 1.282 90 A HN 0.357 nan 8.150 nan 0.000 0.399 91 P HA 0.355 nan 4.420 nan 0.000 0.267 91 P C -0.574 176.772 177.300 0.077 0.000 1.200 91 P CA -0.001 62.931 63.100 -0.279 0.000 0.772 91 P CB 0.957 32.479 31.700 -0.297 0.000 0.855 92 V N 2.634 122.660 119.914 0.188 0.000 2.971 92 V HA 0.363 4.492 4.120 0.015 0.000 0.309 92 V C -1.317 174.941 176.094 0.274 0.000 1.130 92 V CA -0.702 61.733 62.300 0.225 0.000 0.964 92 V CB 2.069 34.022 31.823 0.217 0.000 1.029 92 V HN 0.617 nan 8.190 nan 0.000 0.427 93 H N 6.117 125.269 119.070 0.136 0.000 2.476 93 H HA 0.579 5.143 4.556 0.014 0.000 0.328 93 H C -1.306 173.962 175.328 -0.100 0.000 1.073 93 H CA -0.413 55.687 56.048 0.086 0.000 1.229 93 H CB 1.499 31.421 29.762 0.266 0.000 1.432 93 H HN 0.592 nan 8.280 nan 0.000 0.477 94 I N 5.243 125.386 120.570 -0.711 0.000 2.436 94 I HA 0.206 4.385 4.170 0.015 0.000 0.289 94 I C -0.482 175.232 176.117 -0.671 0.000 1.010 94 I CA -0.528 60.385 61.300 -0.646 0.000 1.098 94 I CB 1.559 39.090 38.000 -0.782 0.000 1.266 94 I HN 0.464 nan 8.210 nan 0.000 0.434 95 c N 5.450 123.912 118.600 -0.230 0.000 2.507 95 c HA 0.746 5.325 4.570 0.015 0.000 0.319 95 c C -0.247 173.862 174.090 0.032 0.000 1.208 95 c CA -0.719 55.568 56.329 -0.069 0.000 1.619 95 c CB 1.898 44.407 42.510 -0.001 0.000 2.230 95 c HN 0.568 nan 8.230 nan 0.000 0.492 96 V N 3.782 123.681 119.914 -0.024 0.000 2.686 96 V HA 0.840 4.969 4.120 0.015 0.000 0.306 96 V C -0.304 175.714 176.094 -0.128 0.000 1.065 96 V CA 0.105 62.276 62.300 -0.215 0.000 0.894 96 V CB 2.242 33.728 31.823 -0.561 0.000 1.004 96 V HN 1.086 nan 8.190 nan 0.000 0.424 97 S N 5.456 121.038 115.700 -0.197 0.000 2.566 97 S HA 0.848 5.327 4.470 0.015 0.000 0.298 97 S C -1.374 173.004 174.600 -0.370 0.000 1.083 97 S CA -0.657 57.353 58.200 -0.316 0.000 0.978 97 S CB 1.928 65.028 63.200 -0.166 0.000 1.073 97 S HN 1.183 nan 8.310 nan 0.000 0.491 98 W N 1.393 122.188 121.300 -0.842 0.000 3.138 98 W HA 0.598 5.267 4.660 0.014 0.000 0.331 98 W C -1.608 174.695 176.519 -0.360 0.000 1.166 98 W CA -0.422 56.587 57.345 -0.559 0.000 1.212 98 W CB 1.466 30.593 29.460 -0.555 0.000 1.399 98 W HN 0.916 nan 8.180 nan 0.000 0.514 99 E N 3.829 123.372 120.200 -1.095 0.000 2.244 99 E HA 0.238 4.597 4.350 0.015 0.000 0.260 99 E C 0.094 175.929 176.600 -1.274 0.000 0.884 99 E CA -0.110 55.745 56.400 -0.908 0.000 0.777 99 E CB 2.310 31.724 29.700 -0.477 0.000 1.197 99 E HN 0.422 nan 8.360 nan 0.000 0.416 100 S N 2.679 117.659 115.700 -1.199 0.000 2.356 100 S HA -0.191 4.288 4.470 0.015 0.000 0.223 100 S C 1.876 176.290 174.600 -0.310 0.000 1.032 100 S CA 2.255 59.976 58.200 -0.797 0.000 1.005 100 S CB -0.182 62.843 63.200 -0.292 0.000 0.867 100 S HN 0.662 nan 8.310 nan 0.000 0.449 101 S N 1.010 116.564 115.700 -0.244 0.000 2.383 101 S HA -0.118 4.361 4.470 0.015 0.000 0.229 101 S C 1.984 176.525 174.600 -0.098 0.000 1.030 101 S CA 1.805 59.937 58.200 -0.113 0.000 1.002 101 S CB -0.769 62.370 63.200 -0.103 0.000 0.829 101 S HN 0.746 nan 8.310 nan 0.000 0.467 102 S N -0.511 115.093 115.700 -0.161 0.000 2.506 102 S HA 0.515 4.994 4.470 0.015 0.000 0.219 102 S C 1.716 176.264 174.600 -0.086 0.000 1.031 102 S CA 0.648 58.784 58.200 -0.107 0.000 0.911 102 S CB -0.218 62.915 63.200 -0.112 0.000 0.812 102 S HN 1.561 nan 8.310 nan 0.000 0.497 103 G N 1.435 110.128 108.800 -0.179 0.000 2.179 103 G HA2 -0.198 3.771 3.960 0.015 0.000 0.260 103 G HA3 -0.198 3.771 3.960 0.015 0.000 0.260 103 G C 0.027 174.943 174.900 0.026 0.000 0.977 103 G CA 0.136 45.232 45.100 -0.008 0.000 0.641 103 G HN 0.496 nan 8.290 nan 0.000 0.533 104 I N 1.845 122.344 120.570 -0.118 0.000 2.598 104 I HA 0.454 4.633 4.170 0.015 0.000 0.284 104 I C 0.997 177.115 176.117 0.003 0.000 1.140 104 I CA 0.109 61.386 61.300 -0.039 0.000 1.420 104 I CB 0.488 38.444 38.000 -0.073 0.000 1.387 104 I HN 0.430 nan 8.210 nan 0.000 0.553 105 A N 7.575 130.465 122.820 0.116 0.000 2.288 105 A HA 0.571 4.900 4.320 0.015 0.000 0.320 105 A C -0.074 177.505 177.584 -0.009 0.000 1.217 105 A CA -0.638 51.455 52.037 0.094 0.000 0.840 105 A CB 0.594 19.677 19.000 0.138 0.000 1.179 105 A HN 0.731 nan 8.150 nan 0.000 0.504 106 E N 1.879 122.039 120.200 -0.067 0.000 2.155 106 E HA 0.427 4.786 4.350 0.015 0.000 0.264 106 E C -1.639 174.902 176.600 -0.099 0.000 0.886 106 E CA -0.225 56.144 56.400 -0.050 0.000 0.752 106 E CB 1.653 31.422 29.700 0.114 0.000 1.133 106 E HN 0.553 nan 8.360 nan 0.000 0.414 107 F N 1.702 121.599 119.950 -0.089 0.000 2.399 107 F HA 0.379 4.917 4.527 0.018 0.000 0.334 107 F C -0.481 175.165 175.800 -0.257 0.000 1.097 107 F CA -0.288 57.658 58.000 -0.090 0.000 1.076 107 F CB 0.858 39.785 39.000 -0.123 0.000 1.162 107 F HN 0.402 nan 8.300 nan 0.000 0.495 108 W N 5.576 126.899 121.300 0.039 0.000 2.554 108 W HA 0.544 5.213 4.660 0.015 0.000 0.324 108 W C -1.370 175.067 176.519 -0.137 0.000 1.018 108 W CA -0.549 56.761 57.345 -0.059 0.000 1.243 108 W CB 1.142 30.560 29.460 -0.071 0.000 1.345 108 W HN 0.013 nan 8.180 nan 0.000 0.441 109 I N 5.002 125.558 120.570 -0.022 0.000 2.355 109 I HA 0.158 4.337 4.170 0.015 0.000 0.288 109 I C 0.169 176.204 176.117 -0.138 0.000 0.999 109 I CA -1.058 60.163 61.300 -0.133 0.000 1.163 109 I CB 0.968 38.847 38.000 -0.202 0.000 1.316 109 I HN 0.547 nan 8.210 nan 0.000 0.454 110 N N 5.237 123.811 118.700 -0.209 0.000 2.725 110 N HA -0.206 4.543 4.740 0.015 0.000 0.251 110 N C 1.128 176.055 175.510 -0.971 0.000 1.031 110 N CA 1.181 53.845 53.050 -0.643 0.000 0.720 110 N CB -1.083 37.252 38.487 -0.252 0.000 0.930 110 N HN 1.110 nan 8.380 nan 0.000 0.543 111 G N -2.182 106.247 108.800 -0.618 0.000 2.168 111 G HA2 -0.330 3.639 3.960 0.015 0.000 0.263 111 G HA3 -0.330 3.639 3.960 0.015 0.000 0.263 111 G C 0.150 175.139 174.900 0.149 0.000 0.977 111 G CA 0.867 45.844 45.100 -0.204 0.000 0.659 111 G HN 0.540 nan 8.290 nan 0.000 0.533 112 T N 3.334 117.932 114.554 0.073 0.000 2.771 112 T HA 0.571 4.930 4.350 0.015 0.000 0.281 112 T C -2.345 172.254 174.700 -0.168 0.000 0.982 112 T CA -0.931 61.174 62.100 0.008 0.000 0.978 112 T CB 2.668 71.500 68.868 -0.060 0.000 0.930 112 T HN 0.137 nan 8.240 nan 0.000 0.447 113 P HA 0.258 nan 4.420 nan 0.000 0.276 113 P C -0.370 176.611 177.300 -0.531 0.000 1.235 113 P CA -0.376 62.076 63.100 -1.080 0.000 0.772 113 P CB 0.758 31.689 31.700 -1.282 0.000 0.871 114 L N 2.781 123.741 121.223 -0.439 0.000 2.469 114 L HA 0.320 4.669 4.340 0.015 0.000 0.253 114 L C 0.736 177.487 176.870 -0.198 0.000 1.143 114 L CA -1.383 53.325 54.840 -0.219 0.000 0.804 114 L CB 0.425 42.423 42.059 -0.102 0.000 1.214 114 L HN 0.108 nan 8.230 nan 0.000 0.476 115 V N 1.214 121.062 119.914 -0.109 0.000 2.540 115 V HA -0.051 4.078 4.120 0.015 0.000 0.297 115 V C 0.529 176.590 176.094 -0.054 0.000 1.024 115 V CA -0.054 62.197 62.300 -0.081 0.000 1.105 115 V CB -0.018 31.777 31.823 -0.046 0.000 0.938 115 V HN 0.601 nan 8.190 nan 0.000 0.482 116 K N 4.702 125.062 120.400 -0.066 0.000 2.436 116 K HA 0.246 4.575 4.320 0.015 0.000 0.275 116 K C 0.007 176.612 176.600 0.008 0.000 0.999 116 K CA -0.084 56.184 56.287 -0.032 0.000 0.980 116 K CB 0.428 32.903 32.500 -0.041 0.000 0.919 116 K HN 0.512 nan 8.250 nan 0.000 0.484 117 K N 0.448 120.873 120.400 0.042 0.000 2.349 117 K HA 0.623 4.952 4.320 0.015 0.000 0.243 117 K C -0.298 176.349 176.600 0.079 0.000 1.058 117 K CA -0.995 55.327 56.287 0.059 0.000 0.871 117 K CB 2.110 34.658 32.500 0.081 0.000 1.337 117 K HN 0.778 nan 8.250 nan 0.000 0.469 118 G N 0.541 109.396 108.800 0.092 0.000 2.733 118 G HA2 0.697 4.666 3.960 0.015 0.000 0.297 118 G HA3 0.697 4.666 3.960 0.015 0.000 0.297 118 G C -1.434 173.559 174.900 0.154 0.000 1.422 118 G CA -0.729 44.448 45.100 0.129 0.000 0.942 118 G HN 0.547 nan 8.290 nan 0.000 0.510 119 L N -1.397 119.974 121.223 0.247 0.000 2.789 119 L HA 0.718 5.067 4.340 0.015 0.000 0.258 119 L C 0.182 177.265 176.870 0.355 0.000 0.966 119 L CA -1.322 53.658 54.840 0.233 0.000 0.916 119 L CB 1.714 43.863 42.059 0.151 0.000 1.475 119 L HN 0.646 nan 8.230 nan 0.000 0.418 120 R N 0.573 121.217 120.500 0.239 0.000 3.416 120 R HA -0.193 4.156 4.340 0.015 0.000 0.263 120 R C -0.032 176.553 176.300 0.474 0.000 1.053 120 R CA 1.121 57.365 56.100 0.240 0.000 0.705 120 R CB -1.347 28.975 30.300 0.035 0.000 1.124 120 R HN 0.927 nan 8.270 nan 0.000 0.444 121 Q N 0.306 120.291 119.800 0.308 0.000 2.263 121 Q HA 0.151 4.500 4.340 0.015 0.000 0.289 121 Q C 1.347 177.485 176.000 0.231 0.000 1.061 121 Q CA 1.563 57.496 55.803 0.216 0.000 0.927 121 Q CB 0.317 29.127 28.738 0.121 0.000 1.154 121 Q HN 0.490 nan 8.270 nan 0.000 0.378 122 G N 2.926 111.864 108.800 0.230 0.000 2.225 122 G HA2 -0.351 3.618 3.960 0.015 0.000 0.254 122 G HA3 -0.351 3.618 3.960 0.015 0.000 0.254 122 G C -0.412 174.714 174.900 0.377 0.000 0.988 122 G CA 0.225 45.472 45.100 0.246 0.000 0.625 122 G HN 0.706 nan 8.290 nan 0.000 0.527 123 Y N 1.037 121.555 120.300 0.363 0.000 2.336 123 Y HA 0.609 5.168 4.550 0.015 0.000 0.331 123 Y C -0.385 175.966 175.900 0.752 0.000 1.211 123 Y CA -1.134 57.211 58.100 0.409 0.000 1.346 123 Y CB 0.361 39.008 38.460 0.311 0.000 1.271 123 Y HN 0.005 nan 8.280 nan 0.000 0.538 124 F N 5.405 125.067 119.950 -0.480 0.000 2.426 124 F HA 0.310 4.846 4.527 0.015 0.000 0.348 124 F C -0.156 175.238 175.800 -0.676 0.000 1.124 124 F CA -1.515 56.298 58.000 -0.311 0.000 1.008 124 F CB 0.844 39.728 39.000 -0.193 0.000 1.139 124 F HN 0.332 nan 8.300 nan 0.000 0.452 125 V N 3.715 123.618 119.914 -0.017 0.000 2.572 125 V HA 0.263 4.392 4.120 0.015 0.000 0.291 125 V C 0.380 176.527 176.094 0.089 0.000 1.039 125 V CA -0.503 61.811 62.300 0.024 0.000 1.055 125 V CB 0.426 32.272 31.823 0.039 0.000 0.969 125 V HN 0.758 nan 8.190 nan 0.000 0.482 126 E N 4.326 124.609 120.200 0.138 0.000 2.404 126 E HA 0.466 4.825 4.350 0.015 0.000 0.261 126 E C 0.394 177.141 176.600 0.245 0.000 1.074 126 E CA 0.156 56.651 56.400 0.160 0.000 0.917 126 E CB 1.317 31.098 29.700 0.136 0.000 0.965 126 E HN 1.022 nan 8.360 nan 0.000 0.433 127 A N 1.848 124.771 122.820 0.172 0.000 2.301 127 A HA 0.156 4.484 4.320 0.015 0.000 0.287 127 A C -0.124 177.518 177.584 0.096 0.000 1.274 127 A CA -0.360 51.772 52.037 0.159 0.000 0.865 127 A CB 0.256 19.327 19.000 0.119 0.000 1.324 127 A HN 0.775 nan 8.150 nan 0.000 0.508 128 Q N -1.315 118.525 119.800 0.066 0.000 2.447 128 Q HA -0.128 4.221 4.340 0.015 0.000 0.348 128 Q C -2.296 173.745 176.000 0.068 0.000 1.421 128 Q CA 0.454 56.292 55.803 0.057 0.000 0.978 128 Q CB -1.756 27.017 28.738 0.060 0.000 1.191 128 Q HN 0.617 nan 8.270 nan 0.000 0.371 129 P HA 0.250 nan 4.420 nan 0.000 0.281 129 P C -0.496 176.663 177.300 -0.236 0.000 1.264 129 P CA -0.392 62.528 63.100 -0.300 0.000 0.824 129 P CB 1.026 32.000 31.700 -1.210 0.000 1.092 130 K N 1.889 122.101 120.400 -0.313 0.000 2.240 130 K HA 0.499 4.828 4.320 0.015 0.000 0.271 130 K C -0.130 176.269 176.600 -0.335 0.000 1.018 130 K CA -0.522 55.530 56.287 -0.391 0.000 0.874 130 K CB 0.896 33.054 32.500 -0.570 0.000 1.098 130 K HN 0.491 nan 8.250 nan 0.000 0.458 131 I N 3.030 123.424 120.570 -0.294 0.000 2.362 131 I HA 0.260 4.439 4.170 0.015 0.000 0.289 131 I C -0.132 175.823 176.117 -0.269 0.000 0.994 131 I CA -1.134 59.966 61.300 -0.333 0.000 1.158 131 I CB 1.839 39.662 38.000 -0.295 0.000 1.315 131 I HN 0.205 nan 8.210 nan 0.000 0.451 132 V N 6.867 126.599 119.914 -0.303 0.000 2.789 132 V HA 0.631 4.760 4.120 0.015 0.000 0.311 132 V C -1.538 174.391 176.094 -0.274 0.000 1.073 132 V CA -0.611 61.568 62.300 -0.202 0.000 0.921 132 V CB 2.177 33.949 31.823 -0.085 0.000 1.009 132 V HN 0.481 nan 8.190 nan 0.000 0.426 133 L N 5.003 126.110 121.223 -0.193 0.000 2.325 133 L HA 0.976 5.325 4.340 0.015 0.000 0.278 133 L C 1.148 177.798 176.870 -0.367 0.000 1.023 133 L CA 1.188 55.880 54.840 -0.246 0.000 0.811 133 L CB 1.192 43.226 42.059 -0.041 0.000 1.249 133 L HN 1.254 nan 8.230 nan 0.000 0.431 134 G N 1.320 109.724 108.800 -0.661 0.000 2.258 134 G HA2 -0.156 3.813 3.960 0.015 0.000 0.233 134 G HA3 -0.156 3.813 3.960 0.015 0.000 0.233 134 G C 0.244 174.912 174.900 -0.386 0.000 1.006 134 G CA -0.256 44.358 45.100 -0.809 0.000 0.620 134 G HN 0.469 nan 8.290 nan 0.000 0.511 135 Q N -0.189 119.378 119.800 -0.388 0.000 2.456 135 Q HA 0.565 4.914 4.340 0.015 0.000 0.283 135 Q C -1.331 174.547 176.000 -0.202 0.000 1.084 135 Q CA -0.772 54.780 55.803 -0.417 0.000 0.801 135 Q CB 1.985 30.031 28.738 -1.154 0.000 1.434 135 Q HN 0.281 nan 8.270 nan 0.000 0.419 136 E N 1.776 121.967 120.200 -0.015 0.000 2.156 136 E HA 0.211 4.570 4.350 0.015 0.000 0.279 136 E C -1.003 175.707 176.600 0.184 0.000 0.965 136 E CA -0.308 56.139 56.400 0.078 0.000 0.789 136 E CB 1.028 30.798 29.700 0.117 0.000 1.098 136 E HN 0.428 nan 8.360 nan 0.000 0.397 137 Q N 2.668 122.550 119.800 0.135 0.000 2.293 137 Q HA 0.167 4.516 4.340 0.015 0.000 0.251 137 Q C -0.286 175.722 176.000 0.013 0.000 0.930 137 Q CA -0.213 55.658 55.803 0.113 0.000 0.893 137 Q CB 1.028 29.795 28.738 0.048 0.000 1.215 137 Q HN 0.362 nan 8.270 nan 0.000 0.425 138 D N -0.065 120.316 120.400 -0.032 0.000 2.469 138 D HA 0.059 4.708 4.640 0.015 0.000 0.213 138 D C 0.133 176.405 176.300 -0.047 0.000 1.135 138 D CA 0.392 54.365 54.000 -0.044 0.000 0.834 138 D CB 0.725 41.498 40.800 -0.044 0.000 1.009 138 D HN 0.480 nan 8.370 nan 0.000 0.507 139 S N -1.046 114.612 115.700 -0.069 0.000 2.851 139 S HA 0.339 4.818 4.470 0.015 0.000 0.317 139 S C -0.741 173.868 174.600 0.016 0.000 1.144 139 S CA -0.778 57.401 58.200 -0.035 0.000 0.862 139 S CB 1.173 64.326 63.200 -0.079 0.000 1.259 139 S HN -0.030 nan 8.310 nan 0.000 0.564 140 Y N 1.367 121.612 120.300 -0.092 0.000 2.594 140 Y HA 0.488 5.047 4.550 0.015 0.000 0.344 140 Y C 1.265 177.104 175.900 -0.101 0.000 1.185 140 Y CA 0.395 58.446 58.100 -0.082 0.000 1.565 140 Y CB -0.498 37.925 38.460 -0.061 0.000 1.415 140 Y HN 1.235 nan 8.280 nan 0.000 0.488 141 G N 2.192 110.805 108.800 -0.313 0.000 2.218 141 G HA2 -0.131 3.838 3.960 0.015 0.000 0.216 141 G HA3 -0.131 3.838 3.960 0.015 0.000 0.216 141 G C 0.368 175.061 174.900 -0.346 0.000 0.994 141 G CA -0.152 44.756 45.100 -0.319 0.000 0.637 141 G HN 1.233 nan 8.290 nan 0.000 0.505 142 G N -1.241 107.276 108.800 -0.472 0.000 2.933 142 G HA2 0.601 4.570 3.960 0.015 0.000 0.203 142 G HA3 0.601 4.570 3.960 0.015 0.000 0.203 142 G C -0.097 174.316 174.900 -0.812 0.000 1.170 142 G CA 0.451 44.949 45.100 -1.004 0.000 0.880 142 G HN 0.947 nan 8.290 nan 0.000 0.573 143 K N 0.029 120.027 120.400 -0.670 0.000 3.419 143 K HA -0.147 4.182 4.320 0.015 0.000 0.272 143 K C -0.643 175.832 176.600 -0.209 0.000 0.973 143 K CA 0.163 56.248 56.287 -0.336 0.000 0.749 143 K CB -1.250 31.142 32.500 -0.180 0.000 1.403 143 K HN 0.190 nan 8.250 nan 0.000 0.456 144 F N 0.672 120.576 119.950 -0.076 0.000 2.399 144 F HA 0.290 4.827 4.527 0.016 0.000 0.313 144 F C 1.096 176.877 175.800 -0.032 0.000 1.202 144 F CA -0.806 57.153 58.000 -0.069 0.000 1.192 144 F CB 0.448 39.394 39.000 -0.089 0.000 1.256 144 F HN 0.094 nan 8.300 nan 0.000 0.558 145 D N 0.200 120.725 120.400 0.208 0.000 2.736 145 D HA 0.191 4.840 4.640 0.015 0.000 0.243 145 D C 0.810 177.167 176.300 0.096 0.000 1.304 145 D CA -0.500 53.571 54.000 0.117 0.000 0.934 145 D CB 1.145 42.000 40.800 0.093 0.000 1.382 145 D HN 0.515 nan 8.370 nan 0.000 0.571 146 R N 1.838 122.385 120.500 0.078 0.000 2.117 146 R HA -0.161 4.188 4.340 0.015 0.000 0.243 146 R C 1.522 177.852 176.300 0.050 0.000 1.143 146 R CA 2.040 58.173 56.100 0.055 0.000 0.968 146 R CB 0.033 30.361 30.300 0.047 0.000 0.863 146 R HN 0.438 nan 8.270 nan 0.000 0.444 147 S N -0.725 115.012 115.700 0.061 0.000 2.603 147 S HA -0.055 4.424 4.470 0.015 0.000 0.229 147 S C 1.163 175.822 174.600 0.099 0.000 0.972 147 S CA 0.502 58.741 58.200 0.066 0.000 0.935 147 S CB 0.262 63.499 63.200 0.062 0.000 0.769 147 S HN 0.477 nan 8.310 nan 0.000 0.536 148 Q N 1.422 121.291 119.800 0.116 0.000 2.189 148 Q HA 0.225 4.574 4.340 0.015 0.000 0.223 148 Q C 0.099 176.178 176.000 0.132 0.000 0.828 148 Q CA -0.061 55.845 55.803 0.171 0.000 0.967 148 Q CB 0.954 29.836 28.738 0.240 0.000 1.139 148 Q HN 0.674 nan 8.270 nan 0.000 0.497 149 S N 0.318 116.054 115.700 0.059 0.000 2.568 149 S HA 0.149 4.628 4.470 0.015 0.000 0.282 149 S C -0.328 174.258 174.600 -0.023 0.000 1.338 149 S CA -0.581 57.613 58.200 -0.011 0.000 1.045 149 S CB 0.466 63.641 63.200 -0.041 0.000 0.873 149 S HN 0.234 nan 8.310 nan 0.000 0.516 150 F N 3.241 123.032 119.950 -0.265 0.000 2.411 150 F HA 0.565 5.100 4.527 0.014 0.000 0.350 150 F C -0.680 174.908 175.800 -0.354 0.000 1.114 150 F CA -0.843 56.919 58.000 -0.397 0.000 1.135 150 F CB 0.745 39.454 39.000 -0.485 0.000 1.120 150 F HN 0.461 nan 8.300 nan 0.000 0.495 151 V N 6.598 125.861 119.914 -1.085 0.000 2.448 151 V HA 0.910 5.039 4.120 0.015 0.000 0.295 151 V C 0.237 175.630 176.094 -1.168 0.000 1.025 151 V CA 0.133 61.960 62.300 -0.788 0.000 0.859 151 V CB 0.502 32.062 31.823 -0.438 0.000 0.988 151 V HN 1.208 nan 8.190 nan 0.000 0.431 152 G N 4.839 113.218 108.800 -0.701 0.000 2.260 152 G HA2 0.101 4.070 3.960 0.015 0.000 0.250 152 G HA3 0.101 4.070 3.960 0.015 0.000 0.250 152 G C -1.279 173.709 174.900 0.147 0.000 1.340 152 G CA -0.702 44.132 45.100 -0.444 0.000 1.056 152 G HN 0.595 nan 8.290 nan 0.000 0.471 153 E N -0.500 119.919 120.200 0.365 0.000 2.222 153 E HA 0.694 5.053 4.350 0.015 0.000 0.267 153 E C -0.948 176.095 176.600 0.738 0.000 0.884 153 E CA -0.635 56.123 56.400 0.597 0.000 0.764 153 E CB 2.709 32.758 29.700 0.580 0.000 1.169 153 E HN 0.458 nan 8.360 nan 0.000 0.413 154 I N 1.565 122.545 120.570 0.684 0.000 2.533 154 I HA 0.606 4.785 4.170 0.015 0.000 0.290 154 I C 0.037 176.309 176.117 0.257 0.000 1.056 154 I CA -0.555 61.023 61.300 0.464 0.000 1.057 154 I CB 2.186 40.364 38.000 0.297 0.000 1.240 154 I HN 0.637 nan 8.210 nan 0.000 0.423 155 G N 2.161 110.946 108.800 -0.025 0.000 2.727 155 G HA2 0.439 4.408 3.960 0.015 0.000 0.289 155 G HA3 0.439 4.408 3.960 0.015 0.000 0.289 155 G C -1.182 173.111 174.900 -1.013 0.000 1.418 155 G CA -0.468 44.196 45.100 -0.727 0.000 0.818 155 G HN 0.542 nan 8.290 nan 0.000 0.486 156 D N -0.779 118.595 120.400 -1.710 0.000 2.686 156 D HA -0.140 4.509 4.640 0.015 0.000 0.235 156 D C 0.080 176.091 176.300 -0.481 0.000 1.160 156 D CA 0.534 54.034 54.000 -0.833 0.000 0.645 156 D CB -0.519 40.221 40.800 -0.100 0.000 1.039 156 D HN 0.282 nan 8.370 nan 0.000 0.423 157 L N 1.041 121.768 121.223 -0.826 0.000 2.265 157 L HA 0.413 4.762 4.340 0.015 0.000 0.288 157 L C -0.810 175.831 176.870 -0.381 0.000 1.058 157 L CA -0.322 54.385 54.840 -0.222 0.000 0.809 157 L CB 0.072 42.121 42.059 -0.017 0.000 1.179 157 L HN 0.028 nan 8.230 nan 0.000 0.429 158 Y N 5.201 125.507 120.300 0.011 0.000 2.492 158 Y HA 0.621 5.180 4.550 0.014 0.000 0.346 158 Y C -0.011 175.643 175.900 -0.409 0.000 0.997 158 Y CA -0.688 57.223 58.100 -0.315 0.000 1.025 158 Y CB 2.177 40.261 38.460 -0.627 0.000 1.263 158 Y HN 0.597 nan 8.280 nan 0.000 0.454 159 M N 3.459 122.835 119.600 -0.372 0.000 2.324 159 M HA 0.454 4.943 4.480 0.015 0.000 0.288 159 M C -2.222 173.994 176.300 -0.141 0.000 1.097 159 M CA -0.292 54.949 55.300 -0.097 0.000 0.928 159 M CB 1.955 34.581 32.600 0.042 0.000 1.648 159 M HN 0.722 nan 8.290 nan 0.000 0.460 160 W N 2.708 124.123 121.300 0.193 0.000 2.706 160 W HA 0.297 4.965 4.660 0.014 0.000 0.346 160 W C 0.062 176.686 176.519 0.175 0.000 1.071 160 W CA -0.497 56.943 57.345 0.157 0.000 1.206 160 W CB 1.474 30.998 29.460 0.107 0.000 1.413 160 W HN 0.677 nan 8.180 nan 0.000 0.542 161 D N -0.027 120.590 120.400 0.361 0.000 2.434 161 D HA 0.017 4.666 4.640 0.015 0.000 0.232 161 D C 0.187 176.605 176.300 0.196 0.000 1.166 161 D CA 0.104 54.262 54.000 0.263 0.000 0.830 161 D CB -0.111 40.799 40.800 0.183 0.000 0.960 161 D HN 0.162 nan 8.370 nan 0.000 0.497 162 S N -1.730 114.091 115.700 0.202 0.000 2.651 162 S HA 0.550 5.029 4.470 0.015 0.000 0.279 162 S C -0.620 173.979 174.600 -0.002 0.000 1.148 162 S CA -0.939 57.300 58.200 0.065 0.000 0.837 162 S CB 1.755 64.971 63.200 0.027 0.000 1.138 162 S HN -0.088 nan 8.310 nan 0.000 0.478 163 V N 2.444 122.306 119.914 -0.086 0.000 2.372 163 V HA 0.287 4.416 4.120 0.015 0.000 0.261 163 V C -0.424 175.558 176.094 -0.187 0.000 1.055 163 V CA -0.533 61.681 62.300 -0.142 0.000 0.930 163 V CB 0.136 31.867 31.823 -0.153 0.000 1.031 163 V HN 0.710 nan 8.190 nan 0.000 0.479 164 L N 10.033 131.093 121.223 -0.272 0.000 2.462 164 L HA 0.306 4.655 4.340 0.015 0.000 0.272 164 L C -1.573 175.102 176.870 -0.325 0.000 1.166 164 L CA -1.136 53.471 54.840 -0.389 0.000 0.880 164 L CB 0.239 41.932 42.059 -0.609 0.000 1.142 164 L HN 0.438 nan 8.230 nan 0.000 0.473 165 P HA 0.148 nan 4.420 nan 0.000 0.272 165 P C -2.238 174.852 177.300 -0.350 0.000 1.240 165 P CA -1.387 61.574 63.100 -0.232 0.000 0.791 165 P CB 0.058 31.655 31.700 -0.172 0.000 0.978 166 P HA -0.227 nan 4.420 nan 0.000 0.216 166 P C 1.257 178.310 177.300 -0.411 0.000 1.154 166 P CA 1.800 64.596 63.100 -0.506 0.000 0.865 166 P CB -0.108 31.520 31.700 -0.120 0.000 0.789 167 E N -0.663 119.388 120.200 -0.247 0.000 2.070 167 E HA -0.208 4.151 4.350 0.015 0.000 0.197 167 E C 1.798 178.256 176.600 -0.236 0.000 1.004 167 E CA 1.418 57.702 56.400 -0.193 0.000 0.805 167 E CB -1.015 28.602 29.700 -0.138 0.000 0.744 167 E HN 0.296 nan 8.360 nan 0.000 0.451 168 N N 0.384 118.907 118.700 -0.296 0.000 2.188 168 N HA -0.085 4.664 4.740 0.015 0.000 0.184 168 N C 1.655 176.934 175.510 -0.385 0.000 1.018 168 N CA 0.840 53.687 53.050 -0.338 0.000 0.858 168 N CB -0.127 38.107 38.487 -0.421 0.000 0.989 168 N HN 0.164 nan 8.380 nan 0.000 0.426 169 I N 1.034 121.310 120.570 -0.491 0.000 2.226 169 I HA -0.190 3.989 4.170 0.015 0.000 0.245 169 I C 2.173 178.124 176.117 -0.277 0.000 1.100 169 I CA 0.880 61.880 61.300 -0.499 0.000 1.374 169 I CB -0.985 36.416 38.000 -0.998 0.000 1.057 169 I HN 0.118 nan 8.210 nan 0.000 0.413 170 L N 0.243 121.309 121.223 -0.262 0.000 2.046 170 L HA -0.186 4.163 4.340 0.015 0.000 0.208 170 L C 2.744 179.575 176.870 -0.066 0.000 1.077 170 L CA 1.152 55.941 54.840 -0.086 0.000 0.747 170 L CB -0.526 41.490 42.059 -0.071 0.000 0.896 170 L HN 0.208 nan 8.230 nan 0.000 0.432 171 S N 0.147 115.774 115.700 -0.121 0.000 2.353 171 S HA -0.236 4.243 4.470 0.015 0.000 0.222 171 S C 2.196 176.730 174.600 -0.110 0.000 1.035 171 S CA 1.400 59.532 58.200 -0.113 0.000 1.025 171 S CB -0.381 62.745 63.200 -0.123 0.000 0.902 171 S HN 0.521 nan 8.310 nan 0.000 0.440 172 A N 0.766 123.528 122.820 -0.097 0.000 1.883 172 A HA -0.164 4.165 4.320 0.015 0.000 0.217 172 A C 1.996 179.497 177.584 -0.139 0.000 1.186 172 A CA 1.875 53.891 52.037 -0.034 0.000 0.624 172 A CB -1.079 17.992 19.000 0.118 0.000 0.822 172 A HN 0.580 nan 8.150 nan 0.000 0.444 173 Y N 0.703 120.759 120.300 -0.406 0.000 2.165 173 Y HA -0.212 4.347 4.550 0.014 0.000 0.286 173 Y C 2.146 177.820 175.900 -0.377 0.000 1.155 173 Y CA 2.241 59.908 58.100 -0.723 0.000 1.164 173 Y CB -0.549 37.656 38.460 -0.425 0.000 0.978 173 Y HN 0.464 nan 8.280 nan 0.000 0.513 174 Q N -0.680 118.891 119.800 -0.381 0.000 2.444 174 Q HA 0.187 4.537 4.340 0.015 0.000 0.206 174 Q C 1.292 177.138 176.000 -0.256 0.000 0.948 174 Q CA 0.575 56.148 55.803 -0.382 0.000 0.946 174 Q CB 0.161 28.765 28.738 -0.222 0.000 1.027 174 Q HN 0.722 nan 8.270 nan 0.000 0.513 175 G N 0.896 109.570 108.800 -0.209 0.000 2.184 175 G HA2 -0.230 3.739 3.960 0.015 0.000 0.206 175 G HA3 -0.230 3.739 3.960 0.015 0.000 0.206 175 G C 0.380 175.230 174.900 -0.082 0.000 0.995 175 G CA 0.214 45.237 45.100 -0.130 0.000 0.651 175 G HN 0.357 nan 8.290 nan 0.000 0.511 176 T N 0.189 114.688 114.554 -0.091 0.000 3.250 176 T HA 0.658 5.017 4.350 0.015 0.000 0.391 176 T C -2.302 172.345 174.700 -0.088 0.000 1.502 176 T CA -1.484 60.572 62.100 -0.073 0.000 1.320 176 T CB 2.559 71.393 68.868 -0.057 0.000 1.102 176 T HN 0.207 nan 8.240 nan 0.000 0.610 177 P HA 0.276 nan 4.420 nan 0.000 0.271 177 P C 0.023 177.315 177.300 -0.013 0.000 1.218 177 P CA -0.651 62.380 63.100 -0.115 0.000 0.780 177 P CB 0.930 32.331 31.700 -0.498 0.000 0.901 178 L N 5.328 126.619 121.223 0.114 0.000 2.483 178 L HA 0.155 4.504 4.340 0.015 0.000 0.276 178 L C -1.771 175.336 176.870 0.395 0.000 1.213 178 L CA -1.000 53.951 54.840 0.186 0.000 0.843 178 L CB -0.935 41.169 42.059 0.075 0.000 1.107 178 L HN 0.322 nan 8.230 nan 0.000 0.487 179 P HA 0.057 nan 4.420 nan 0.000 0.263 179 P C -1.263 176.201 177.300 0.272 0.000 1.175 179 P CA 0.165 63.392 63.100 0.212 0.000 0.761 179 P CB 0.534 32.324 31.700 0.151 0.000 0.794 180 A N 3.115 125.942 122.820 0.012 0.000 2.342 180 A HA 0.444 4.773 4.320 0.015 0.000 0.323 180 A C 0.756 178.277 177.584 -0.105 0.000 1.125 180 A CA -0.504 51.302 52.037 -0.385 0.000 0.785 180 A CB 0.736 19.171 19.000 -0.942 0.000 1.221 180 A HN 0.584 nan 8.150 nan 0.000 0.463 181 N N 1.851 120.532 118.700 -0.033 0.000 2.282 181 N HA 0.055 4.804 4.740 0.015 0.000 0.185 181 N C 0.745 176.289 175.510 0.057 0.000 1.099 181 N CA 0.680 53.762 53.050 0.053 0.000 0.878 181 N CB -0.195 38.354 38.487 0.103 0.000 0.993 181 N HN 0.574 nan 8.380 nan 0.000 0.481 182 I N -0.798 119.796 120.570 0.040 0.000 2.512 182 I HA 0.134 4.313 4.170 0.015 0.000 0.247 182 I C -0.266 175.892 176.117 0.068 0.000 1.094 182 I CA 0.463 61.812 61.300 0.082 0.000 1.427 182 I CB 0.202 38.279 38.000 0.128 0.000 1.149 182 I HN -0.024 nan 8.210 nan 0.000 0.438 183 L N 0.492 121.727 121.223 0.019 0.000 2.455 183 L HA 0.485 4.834 4.340 0.015 0.000 0.264 183 L C -1.336 175.514 176.870 -0.034 0.000 0.968 183 L CA -0.295 54.566 54.840 0.036 0.000 0.827 183 L CB 1.814 43.937 42.059 0.107 0.000 1.317 183 L HN -0.042 nan 8.230 nan 0.000 0.407 184 D N 1.925 122.322 120.400 -0.005 0.000 2.602 184 D HA 0.057 4.706 4.640 0.015 0.000 0.245 184 D C 0.381 176.646 176.300 -0.058 0.000 1.325 184 D CA -0.359 53.633 54.000 -0.013 0.000 0.952 184 D CB 1.216 42.074 40.800 0.097 0.000 1.317 184 D HN 0.638 nan 8.370 nan 0.000 0.577 185 W N 3.299 124.227 121.300 -0.620 0.000 2.331 185 W HA -0.176 4.495 4.660 0.017 0.000 0.291 185 W C 1.045 177.466 176.519 -0.165 0.000 1.214 185 W CA 0.948 58.018 57.345 -0.458 0.000 1.228 185 W CB 0.475 29.510 29.460 -0.709 0.000 1.135 185 W HN 0.583 nan 8.180 nan 0.000 0.537 186 Q N -0.820 119.032 119.800 0.087 0.000 2.425 186 Q HA 0.106 4.455 4.340 0.015 0.000 0.204 186 Q C 0.481 176.499 176.000 0.030 0.000 0.933 186 Q CA 0.566 56.416 55.803 0.079 0.000 0.939 186 Q CB 0.363 29.220 28.738 0.197 0.000 1.044 186 Q HN 0.094 nan 8.270 nan 0.000 0.513 187 A N 0.897 123.734 122.820 0.030 0.000 3.422 187 A HA 0.330 4.659 4.320 0.015 0.000 0.271 187 A C -1.288 176.341 177.584 0.076 0.000 1.104 187 A CA -0.525 51.554 52.037 0.070 0.000 0.899 187 A CB 0.199 19.263 19.000 0.106 0.000 1.309 187 A HN 0.169 nan 8.150 nan 0.000 0.580 188 L N 1.078 122.306 121.223 0.008 0.000 2.292 188 L HA 0.424 4.773 4.340 0.015 0.000 0.284 188 L C 0.199 177.086 176.870 0.028 0.000 1.065 188 L CA -0.055 54.798 54.840 0.022 0.000 0.806 188 L CB 1.062 43.083 42.059 -0.063 0.000 1.175 188 L HN 0.582 nan 8.230 nan 0.000 0.431 189 N N 4.111 122.724 118.700 -0.146 0.000 2.457 189 N HA 0.393 5.142 4.740 0.015 0.000 0.250 189 N C -1.688 173.769 175.510 -0.089 0.000 0.982 189 N CA -0.457 52.358 53.050 -0.392 0.000 0.941 189 N CB 0.561 38.599 38.487 -0.747 0.000 1.120 189 N HN 0.568 nan 8.380 nan 0.000 0.505 190 Y N 0.372 120.591 120.300 -0.134 0.000 2.625 190 Y HA 0.536 5.096 4.550 0.016 0.000 0.338 190 Y C -1.503 174.347 175.900 -0.084 0.000 1.123 190 Y CA -1.168 56.885 58.100 -0.077 0.000 1.046 190 Y CB 1.102 39.569 38.460 0.012 0.000 1.299 190 Y HN 0.237 nan 8.280 nan 0.000 0.464 191 E N 2.462 122.699 120.200 0.062 0.000 2.218 191 E HA 0.454 4.813 4.350 0.015 0.000 0.263 191 E C -1.364 175.226 176.600 -0.017 0.000 0.879 191 E CA -0.665 55.722 56.400 -0.022 0.000 0.762 191 E CB 2.638 32.302 29.700 -0.060 0.000 1.166 191 E HN 0.591 nan 8.360 nan 0.000 0.415 192 I N 3.415 123.987 120.570 0.003 0.000 2.416 192 I HA 0.187 4.366 4.170 0.015 0.000 0.288 192 I C 0.042 176.061 176.117 -0.162 0.000 1.051 192 I CA -0.208 61.030 61.300 -0.104 0.000 1.375 192 I CB 0.349 38.336 38.000 -0.021 0.000 1.407 192 I HN 0.229 nan 8.210 nan 0.000 0.516 193 R N 5.093 125.412 120.500 -0.302 0.000 2.476 193 R HA 0.580 4.929 4.340 0.015 0.000 0.305 193 R C 0.175 176.365 176.300 -0.183 0.000 0.965 193 R CA -0.270 55.650 56.100 -0.300 0.000 0.867 193 R CB 1.455 31.409 30.300 -0.578 0.000 1.176 193 R HN 0.912 nan 8.270 nan 0.000 0.447 194 G N 2.292 111.067 108.800 -0.042 0.000 2.525 194 G HA2 -0.359 3.610 3.960 0.015 0.000 0.248 194 G HA3 -0.359 3.610 3.960 0.015 0.000 0.248 194 G C -1.079 173.885 174.900 0.107 0.000 1.238 194 G CA -0.215 44.912 45.100 0.046 0.000 0.926 194 G HN 0.520 nan 8.290 nan 0.000 0.574 195 Y N 1.593 121.881 120.300 -0.019 0.000 2.636 195 Y HA 0.545 5.104 4.550 0.015 0.000 0.341 195 Y C 0.335 176.201 175.900 -0.057 0.000 1.169 195 Y CA -0.925 57.160 58.100 -0.025 0.000 1.498 195 Y CB -0.088 38.371 38.460 -0.002 0.000 1.362 195 Y HN 0.582 nan 8.280 nan 0.000 0.494 196 V N 7.032 126.874 119.914 -0.121 0.000 2.623 196 V HA 0.431 4.560 4.120 0.015 0.000 0.304 196 V C -0.531 175.427 176.094 -0.226 0.000 1.054 196 V CA -0.978 61.102 62.300 -0.367 0.000 0.882 196 V CB 2.064 33.578 31.823 -0.515 0.000 1.002 196 V HN 0.299 nan 8.190 nan 0.000 0.424 197 I N 4.913 125.334 120.570 -0.249 0.000 2.474 197 I HA 0.504 4.683 4.170 0.015 0.000 0.294 197 I C -0.108 175.993 176.117 -0.027 0.000 1.005 197 I CA -0.677 60.568 61.300 -0.091 0.000 1.113 197 I CB 2.143 40.089 38.000 -0.091 0.000 1.289 197 I HN 0.493 nan 8.210 nan 0.000 0.436 198 I N 6.243 126.823 120.570 0.016 0.000 2.352 198 I HA 0.225 4.404 4.170 0.015 0.000 0.290 198 I C 0.371 176.483 176.117 -0.009 0.000 1.036 198 I CA -0.189 61.102 61.300 -0.015 0.000 1.336 198 I CB 0.410 38.377 38.000 -0.055 0.000 1.407 198 I HN 0.335 nan 8.210 nan 0.000 0.497 199 K N 6.811 127.213 120.400 0.003 0.000 2.443 199 K HA 0.547 4.876 4.320 0.015 0.000 0.251 199 K C -2.646 173.964 176.600 0.017 0.000 0.972 199 K CA -2.063 54.238 56.287 0.023 0.000 0.833 199 K CB 2.031 34.565 32.500 0.056 0.000 1.317 199 K HN 0.078 nan 8.250 nan 0.000 0.441 200 P HA 0.032 nan 4.420 nan 0.000 0.268 200 P C -0.480 176.805 177.300 -0.025 0.000 1.205 200 P CA -0.485 62.611 63.100 -0.008 0.000 0.771 200 P CB 0.341 32.038 31.700 -0.005 0.000 0.858 201 L N 5.342 126.505 121.223 -0.100 0.000 2.369 201 L HA 0.138 4.487 4.340 0.015 0.000 0.279 201 L C 0.712 177.417 176.870 -0.274 0.000 1.108 201 L CA 0.358 55.024 54.840 -0.290 0.000 0.852 201 L CB 0.166 41.982 42.059 -0.406 0.000 1.169 201 L HN 0.278 nan 8.230 nan 0.000 0.452 202 V N 3.378 123.158 119.914 -0.224 0.000 3.605 202 V HA 0.140 4.269 4.120 0.015 0.000 0.284 202 V C 0.936 177.044 176.094 0.022 0.000 1.386 202 V CA 0.243 62.515 62.300 -0.047 0.000 1.053 202 V CB -0.251 31.622 31.823 0.083 0.000 0.857 202 V HN 0.928 nan 8.190 nan 0.000 0.436 203 W N -0.415 120.902 121.300 0.029 0.000 3.278 203 W HA 0.595 5.264 4.660 0.016 0.000 0.308 203 W C 0.120 176.595 176.519 -0.072 0.000 1.253 203 W CA -0.268 57.051 57.345 -0.044 0.000 1.759 203 W CB -0.478 28.900 29.460 -0.136 0.000 1.093 203 W HN 0.094 nan 8.180 nan 0.000 0.648 204 V N 0.000 119.807 119.914 -0.178 0.000 2.409 204 V HA 0.000 4.129 4.120 0.015 0.000 0.244 204 V CA 0.000 62.222 62.300 -0.129 0.000 1.235 204 V CB 0.000 31.675 31.823 -0.247 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556