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 2g5w_1_B DATA FIRST_RESID 9 DATA SEQUENCE NETLFSSYKM GRFDLSHRVV LAPMTRCRAL NGVPNAALAE YYAQRTTPGG DATA SEQUENCE FLISEGTMVS PGSAGFPHVP GIYSDEQVEA WKQVVEAVHA KGGFIFCQLW DATA SEQUENCE HVGRASHAVY QPNGGSPISS TNKPISENRW RVLLPDGSHV KYPKPRALEA DATA SEQUENCE SEIPRVVEDY CLSALNAIRA GFDGIEIHGA HGYLIDQFLK DGINDRTDQY DATA SEQUENCE GGSIANRCRF LKQVVEGVVS AIGASKVGVR VSPAIDHLDA TDSDPLSLGL DATA SEQUENCE AVVGMLNKLQ GVNGSKLAYL HVTQPRYHAY XXXXXXXXXX XEEEAKLMKS DATA SEQUENCE LRMAYNGTFM SSGGFNKELG MQAVQQGDAD LVSYGRLFIA NPDLVSRFKI DATA SEQUENCE DGELNKYNRK TFYTQDPVVG YTDYPFL 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.533 175.510 0.038 0.000 1.280 9 N CA 0.000 53.067 53.050 0.029 0.000 0.885 9 N CB 0.000 38.504 38.487 0.028 0.000 1.341 10 E N 0.010 120.231 120.200 0.036 0.000 2.244 10 E HA 0.590 4.941 4.350 0.000 0.000 0.266 10 E C -0.343 176.270 176.600 0.023 0.000 0.914 10 E CA -0.709 55.717 56.400 0.044 0.000 0.794 10 E CB 2.015 31.747 29.700 0.054 0.000 1.210 10 E HN 0.264 nan 8.360 nan 0.000 0.414 11 T N -2.018 112.548 114.554 0.020 0.000 2.724 11 T HA 0.349 4.699 4.350 0.000 0.000 0.274 11 T C 1.032 175.656 174.700 -0.127 0.000 0.984 11 T CA -0.830 61.239 62.100 -0.052 0.000 1.024 11 T CB 0.227 69.076 68.868 -0.030 0.000 1.320 11 T HN 0.350 nan 8.240 nan 0.000 0.555 12 L N -0.670 120.343 121.223 -0.350 0.000 2.191 12 L HA 0.050 4.390 4.340 0.000 0.000 0.212 12 L C 1.562 178.238 176.870 -0.324 0.000 1.103 12 L CA 1.410 55.988 54.840 -0.437 0.000 0.769 12 L CB -0.504 41.112 42.059 -0.739 0.000 0.908 12 L HN 0.554 nan 8.230 nan 0.000 0.438 13 F N -1.456 118.558 119.950 0.105 0.000 2.727 13 F HA 0.145 4.673 4.527 0.000 0.000 0.302 13 F C 1.334 177.219 175.800 0.141 0.000 1.097 13 F CA -0.489 57.590 58.000 0.131 0.000 1.330 13 F CB -0.572 38.476 39.000 0.080 0.000 1.084 13 F HN -0.186 nan 8.300 nan 0.000 0.578 14 S N 0.587 116.416 115.700 0.215 0.000 2.565 14 S HA 0.278 4.748 4.470 0.000 0.000 0.276 14 S C 0.562 175.272 174.600 0.183 0.000 1.326 14 S CA -0.760 57.545 58.200 0.175 0.000 1.045 14 S CB 0.765 64.039 63.200 0.125 0.000 0.918 14 S HN 0.335 nan 8.310 nan 0.000 0.505 15 S N 1.856 117.654 115.700 0.163 0.000 2.584 15 S HA 0.376 4.846 4.470 0.000 0.000 0.270 15 S C -0.809 173.906 174.600 0.192 0.000 1.346 15 S CA -0.405 57.887 58.200 0.153 0.000 1.018 15 S CB 0.100 63.366 63.200 0.110 0.000 0.899 15 S HN 0.711 nan 8.310 nan 0.000 0.542 16 Y N 0.317 120.629 120.300 0.020 0.000 2.401 16 Y HA 0.408 4.958 4.550 0.000 0.000 0.330 16 Y C -0.555 175.337 175.900 -0.013 0.000 1.071 16 Y CA -0.797 57.301 58.100 -0.004 0.000 1.049 16 Y CB 1.560 40.003 38.460 -0.028 0.000 1.239 16 Y HN 0.865 nan 8.280 nan 0.000 0.437 17 K N 7.677 127.735 120.400 -0.571 0.000 2.250 17 K HA 0.277 4.597 4.320 0.000 0.000 0.285 17 K C -0.706 175.548 176.600 -0.578 0.000 1.097 17 K CA -0.377 55.656 56.287 -0.424 0.000 0.913 17 K CB 0.285 32.599 32.500 -0.309 0.000 1.179 17 K HN 0.872 nan 8.250 nan 0.000 0.462 18 M N 5.824 125.311 119.600 -0.188 0.000 2.365 18 M HA 0.142 4.623 4.480 0.000 0.000 0.350 18 M C 0.488 176.805 176.300 0.029 0.000 1.274 18 M CA 0.426 55.742 55.300 0.026 0.000 1.252 18 M CB 0.037 32.701 32.600 0.107 0.000 1.297 18 M HN 0.967 nan 8.290 nan 0.000 0.438 19 G N 4.972 113.747 108.800 -0.042 0.000 2.629 19 G HA2 -0.391 3.569 3.960 0.000 0.000 0.313 19 G HA3 -0.391 3.569 3.960 0.000 0.000 0.313 19 G C 0.516 175.299 174.900 -0.195 0.000 1.217 19 G CA 0.675 45.726 45.100 -0.082 0.000 0.994 19 G HN 0.879 nan 8.290 nan 0.000 0.549 20 R N 0.592 120.866 120.500 -0.376 0.000 2.323 20 R HA 0.263 4.603 4.340 0.000 0.000 0.198 20 R C 0.028 175.927 176.300 -0.668 0.000 0.988 20 R CA 0.610 56.387 56.100 -0.538 0.000 1.041 20 R CB -0.168 29.738 30.300 -0.656 0.000 0.926 20 R HN 0.300 nan 8.270 nan 0.000 0.476 21 F N 1.759 121.568 119.950 -0.235 0.000 2.411 21 F HA 0.309 4.837 4.527 0.000 0.000 0.352 21 F C -0.263 175.386 175.800 -0.251 0.000 1.123 21 F CA -1.453 56.285 58.000 -0.437 0.000 1.044 21 F CB 1.360 39.909 39.000 -0.751 0.000 1.135 21 F HN -0.181 nan 8.300 nan 0.000 0.461 22 D N 4.791 125.232 120.400 0.068 0.000 2.380 22 D HA 0.333 4.973 4.640 0.000 0.000 0.230 22 D C -0.180 176.272 176.300 0.254 0.000 1.154 22 D CA 0.043 54.119 54.000 0.127 0.000 0.859 22 D CB 0.915 41.796 40.800 0.135 0.000 1.045 22 D HN 0.334 nan 8.370 nan 0.000 0.495 23 L N 1.185 122.509 121.223 0.168 0.000 2.325 23 L HA 0.276 4.617 4.340 0.000 0.000 0.279 23 L C 1.418 178.345 176.870 0.095 0.000 1.054 23 L CA -0.582 54.355 54.840 0.161 0.000 0.804 23 L CB 1.550 43.666 42.059 0.095 0.000 1.200 23 L HN 0.228 nan 8.230 nan 0.000 0.436 24 S N -0.457 115.249 115.700 0.010 0.000 2.446 24 S HA -0.001 4.469 4.470 0.000 0.000 0.225 24 S C -0.022 174.657 174.600 0.133 0.000 1.016 24 S CA 0.575 58.810 58.200 0.059 0.000 0.943 24 S CB -0.140 63.114 63.200 0.091 0.000 0.786 24 S HN 0.853 nan 8.310 nan 0.000 0.508 25 H N -2.174 117.004 119.070 0.180 0.000 2.933 25 H HA 0.605 5.161 4.556 0.000 0.000 0.310 25 H C -0.151 175.243 175.328 0.110 0.000 1.351 25 H CA -1.074 55.074 56.048 0.166 0.000 1.137 25 H CB 0.504 30.399 29.762 0.223 0.000 1.853 25 H HN -0.313 nan 8.280 nan 0.000 0.539 26 R N 0.234 120.890 120.500 0.260 0.000 2.397 26 R HA 0.263 4.604 4.340 0.000 0.000 0.241 26 R C -0.340 176.056 176.300 0.161 0.000 0.914 26 R CA -0.100 56.050 56.100 0.083 0.000 1.071 26 R CB 0.281 30.554 30.300 -0.045 0.000 1.116 26 R HN 0.353 nan 8.270 nan 0.000 0.524 27 V N 2.184 122.337 119.914 0.398 0.000 2.408 27 V HA 0.198 4.318 4.120 0.000 0.000 0.267 27 V C 0.309 176.666 176.094 0.438 0.000 1.047 27 V CA -0.418 62.114 62.300 0.387 0.000 0.937 27 V CB 1.597 33.543 31.823 0.205 0.000 0.999 27 V HN -0.198 nan 8.190 nan 0.000 0.472 28 V N 5.991 126.120 119.914 0.357 0.000 2.555 28 V HA 0.381 4.501 4.120 0.000 0.000 0.302 28 V C -0.188 176.052 176.094 0.243 0.000 1.038 28 V CA -0.843 61.597 62.300 0.234 0.000 0.887 28 V CB 1.982 33.830 31.823 0.042 0.000 0.991 28 V HN 0.731 nan 8.190 nan 0.000 0.434 29 L N 5.284 126.498 121.223 -0.015 0.000 2.456 29 L HA 0.540 4.880 4.340 0.000 0.000 0.277 29 L C 0.688 177.483 176.870 -0.125 0.000 1.124 29 L CA 0.400 55.057 54.840 -0.305 0.000 0.880 29 L CB 0.123 41.751 42.059 -0.718 0.000 1.192 29 L HN 0.804 nan 8.230 nan 0.000 0.463 30 A N 8.141 130.957 122.820 -0.006 0.000 2.425 30 A HA 0.513 4.833 4.320 0.000 0.000 0.249 30 A C -2.254 175.315 177.584 -0.025 0.000 1.084 30 A CA -1.119 50.930 52.037 0.021 0.000 0.781 30 A CB -0.634 18.396 19.000 0.049 0.000 1.019 30 A HN 0.699 nan 8.150 nan 0.000 0.490 31 P HA 0.201 nan 4.420 nan 0.000 0.267 31 P C -0.856 176.392 177.300 -0.086 0.000 1.209 31 P CA 0.602 63.680 63.100 -0.037 0.000 0.763 31 P CB 0.457 32.114 31.700 -0.071 0.000 0.816 32 M N 1.983 121.551 119.600 -0.054 0.000 2.183 32 M HA 0.160 4.641 4.480 0.000 0.000 0.277 32 M C -0.161 176.077 176.300 -0.103 0.000 0.995 32 M CA -0.297 54.929 55.300 -0.124 0.000 0.969 32 M CB 2.132 34.638 32.600 -0.156 0.000 1.659 32 M HN 0.113 nan 8.290 nan 0.000 0.462 33 T N 3.764 118.214 114.554 -0.172 0.000 2.831 33 T HA 0.126 4.476 4.350 0.000 0.000 0.291 33 T C 1.028 175.664 174.700 -0.106 0.000 0.981 33 T CA 0.282 62.314 62.100 -0.113 0.000 1.174 33 T CB 0.362 69.080 68.868 -0.250 0.000 0.929 33 T HN 0.522 nan 8.240 nan 0.000 0.532 34 R N 1.148 121.607 120.500 -0.069 0.000 2.453 34 R HA 0.211 4.551 4.340 0.000 0.000 0.233 34 R C 0.926 177.171 176.300 -0.092 0.000 0.895 34 R CA -0.056 55.945 56.100 -0.165 0.000 1.028 34 R CB -0.725 29.432 30.300 -0.238 0.000 1.255 34 R HN 0.837 nan 8.270 nan 0.000 0.571 35 C N 1.235 120.548 119.300 0.021 0.000 4.456 35 C HA -0.120 4.340 4.460 0.000 0.000 0.288 35 C C 1.292 176.254 174.990 -0.047 0.000 1.374 35 C CA 0.640 59.719 59.018 0.103 0.000 1.956 35 C CB -1.988 25.914 27.740 0.269 0.000 1.255 35 C HN 0.386 nan 8.230 nan 0.000 0.788 36 R N 0.596 120.958 120.500 -0.230 0.000 2.317 36 R HA 0.395 4.736 4.340 0.000 0.000 0.208 36 R C 1.203 177.403 176.300 -0.167 0.000 0.914 36 R CA 0.918 56.811 56.100 -0.346 0.000 1.060 36 R CB 0.149 29.958 30.300 -0.818 0.000 1.015 36 R HN 0.648 nan 8.270 nan 0.000 0.498 37 A N 1.468 124.255 122.820 -0.055 0.000 3.056 37 A HA 0.224 4.544 4.320 0.000 0.000 0.274 37 A C -0.212 177.404 177.584 0.054 0.000 1.661 37 A CA -0.427 51.590 52.037 -0.033 0.000 1.363 37 A CB -0.747 18.230 19.000 -0.039 0.000 1.139 37 A HN 0.207 nan 8.150 nan 0.000 0.598 38 L N 1.487 122.738 121.223 0.046 0.000 2.678 38 L HA -0.117 4.223 4.340 0.000 0.000 0.285 38 L C 0.265 177.250 176.870 0.192 0.000 1.233 38 L CA 0.109 55.059 54.840 0.182 0.000 0.920 38 L CB -0.269 41.808 42.059 0.030 0.000 1.176 38 L HN 0.724 nan 8.230 nan 0.000 0.495 39 N N 2.859 121.734 118.700 0.293 0.000 2.721 39 N HA -0.215 4.526 4.740 0.000 0.000 0.249 39 N C 0.988 176.517 175.510 0.032 0.000 1.072 39 N CA 1.183 54.280 53.050 0.079 0.000 0.710 39 N CB -1.335 37.195 38.487 0.071 0.000 0.993 39 N HN 1.100 nan 8.380 nan 0.000 0.547 40 G N -2.812 106.009 108.800 0.035 0.000 2.184 40 G HA2 -0.331 3.629 3.960 0.000 0.000 0.264 40 G HA3 -0.331 3.629 3.960 0.000 0.000 0.264 40 G C 0.009 174.881 174.900 -0.047 0.000 0.975 40 G CA 0.493 45.602 45.100 0.014 0.000 0.642 40 G HN 0.572 nan 8.290 nan 0.000 0.536 41 V N 1.688 121.564 119.914 -0.062 0.000 2.398 41 V HA 0.507 4.627 4.120 0.000 0.000 0.286 41 V C -1.604 174.366 176.094 -0.208 0.000 1.026 41 V CA -1.879 60.341 62.300 -0.134 0.000 0.868 41 V CB 1.751 33.521 31.823 -0.090 0.000 0.982 41 V HN 0.074 nan 8.190 nan 0.000 0.443 42 P HA 0.241 nan 4.420 nan 0.000 0.270 42 P C -0.879 176.258 177.300 -0.271 0.000 1.223 42 P CA -0.057 62.736 63.100 -0.513 0.000 0.785 42 P CB 0.543 31.604 31.700 -1.066 0.000 0.923 43 N N -0.950 117.641 118.700 -0.182 0.000 3.316 43 N HA 0.519 5.259 4.740 0.000 0.000 0.300 43 N C 0.245 175.742 175.510 -0.023 0.000 1.567 43 N CA -0.789 52.211 53.050 -0.084 0.000 0.821 43 N CB -0.293 38.160 38.487 -0.058 0.000 1.748 43 N HN 0.124 nan 8.380 nan 0.000 0.603 44 A N -0.716 122.107 122.820 0.005 0.000 2.014 44 A HA 0.253 4.573 4.320 0.000 0.000 0.218 44 A C 2.013 179.645 177.584 0.080 0.000 1.163 44 A CA 1.727 53.785 52.037 0.035 0.000 0.652 44 A CB -1.431 17.584 19.000 0.026 0.000 0.808 44 A HN 0.795 nan 8.150 nan 0.000 0.449 45 A N -0.345 122.533 122.820 0.096 0.000 1.898 45 A HA 0.025 4.345 4.320 0.000 0.000 0.216 45 A C 2.015 179.779 177.584 0.300 0.000 1.181 45 A CA 1.535 53.683 52.037 0.184 0.000 0.620 45 A CB -0.542 18.560 19.000 0.169 0.000 0.819 45 A HN 0.387 nan 8.150 nan 0.000 0.442 46 L N -0.192 121.197 121.223 0.276 0.000 1.989 46 L HA -0.198 4.143 4.340 0.000 0.000 0.211 46 L C 3.048 180.151 176.870 0.388 0.000 1.071 46 L CA 2.059 57.119 54.840 0.367 0.000 0.749 46 L CB -0.829 41.385 42.059 0.257 0.000 0.890 46 L HN 0.402 nan 8.230 nan 0.000 0.431 47 A N -0.592 122.372 122.820 0.240 0.000 1.892 47 A HA -0.333 3.988 4.320 0.000 0.000 0.218 47 A C 2.276 179.957 177.584 0.162 0.000 1.188 47 A CA 2.182 54.332 52.037 0.188 0.000 0.631 47 A CB -0.762 18.293 19.000 0.093 0.000 0.822 47 A HN 0.506 nan 8.150 nan 0.000 0.447 48 E N -1.210 119.068 120.200 0.130 0.000 2.051 48 E HA -0.253 4.098 4.350 0.000 0.000 0.192 48 E C 1.862 178.497 176.600 0.058 0.000 0.991 48 E CA 1.877 58.331 56.400 0.089 0.000 0.799 48 E CB -0.635 29.117 29.700 0.087 0.000 0.748 48 E HN 0.669 nan 8.360 nan 0.000 0.449 49 Y N -0.340 119.869 120.300 -0.152 0.000 2.165 49 Y HA -0.294 4.256 4.550 0.000 0.000 0.286 49 Y C 1.711 177.400 175.900 -0.352 0.000 1.155 49 Y CA 2.195 60.041 58.100 -0.424 0.000 1.164 49 Y CB -0.512 37.387 38.460 -0.934 0.000 0.978 49 Y HN 0.146 nan 8.280 nan 0.000 0.513 50 Y N -0.322 119.900 120.300 -0.129 0.000 2.184 50 Y HA -0.079 4.471 4.550 0.000 0.000 0.290 50 Y C 2.728 178.517 175.900 -0.184 0.000 1.129 50 Y CA 1.287 59.257 58.100 -0.217 0.000 1.144 50 Y CB -1.160 37.281 38.460 -0.032 0.000 0.995 50 Y HN 0.219 nan 8.280 nan 0.000 0.513 51 A N 0.055 122.909 122.820 0.058 0.000 1.917 51 A HA -0.306 4.014 4.320 0.000 0.000 0.219 51 A C 2.091 179.685 177.584 0.017 0.000 1.182 51 A CA 2.044 54.092 52.037 0.020 0.000 0.633 51 A CB -0.787 18.228 19.000 0.026 0.000 0.819 51 A HN 0.567 nan 8.150 nan 0.000 0.448 52 Q N -1.267 118.546 119.800 0.021 0.000 2.226 52 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 52 Q C 1.950 178.025 176.000 0.126 0.000 0.975 52 Q CA 1.475 57.377 55.803 0.165 0.000 0.866 52 Q CB -0.069 28.753 28.738 0.141 0.000 0.915 52 Q HN 0.628 nan 8.270 nan 0.000 0.440 53 R N 0.129 120.582 120.500 -0.078 0.000 2.334 53 R HA 0.040 4.380 4.340 0.000 0.000 0.216 53 R C 0.587 176.875 176.300 -0.020 0.000 0.905 53 R CA 0.254 56.297 56.100 -0.095 0.000 1.064 53 R CB 0.640 30.655 30.300 -0.475 0.000 1.046 53 R HN 0.113 nan 8.270 nan 0.000 0.508 54 T N -0.370 114.182 114.554 -0.003 0.000 2.889 54 T HA 0.316 4.667 4.350 0.000 0.000 0.291 54 T C 0.236 174.980 174.700 0.073 0.000 0.995 54 T CA -0.493 61.615 62.100 0.014 0.000 1.092 54 T CB 1.635 70.486 68.868 -0.029 0.000 0.954 54 T HN 0.096 nan 8.240 nan 0.000 0.506 55 T N 0.993 115.615 114.554 0.114 0.000 2.907 55 T HA 0.592 4.942 4.350 0.000 0.000 0.292 55 T C -3.164 171.597 174.700 0.101 0.000 1.043 55 T CA -2.307 59.883 62.100 0.150 0.000 1.003 55 T CB 1.273 70.317 68.868 0.294 0.000 1.084 55 T HN 0.379 nan 8.240 nan 0.000 0.483 56 P HA 0.299 nan 4.420 nan 0.000 0.258 56 P C 1.038 178.363 177.300 0.042 0.000 1.214 56 P CA 1.016 64.135 63.100 0.031 0.000 0.872 56 P CB -0.247 31.476 31.700 0.038 0.000 0.890 57 G N 2.432 111.220 108.800 -0.020 0.000 2.141 57 G HA2 -0.123 3.837 3.960 0.000 0.000 0.231 57 G HA3 -0.123 3.837 3.960 0.000 0.000 0.231 57 G C 0.470 175.368 174.900 -0.004 0.000 0.984 57 G CA -0.395 44.723 45.100 0.031 0.000 0.660 57 G HN 0.820 nan 8.290 nan 0.000 0.525 58 G N -0.543 108.247 108.800 -0.016 0.000 2.420 58 G HA2 0.624 4.584 3.960 0.000 0.000 0.284 58 G HA3 0.624 4.584 3.960 0.000 0.000 0.284 58 G C -0.662 174.334 174.900 0.159 0.000 1.177 58 G CA -0.687 44.405 45.100 -0.013 0.000 0.841 58 G HN 0.671 nan 8.290 nan 0.000 0.527 59 F N 1.611 121.558 119.950 -0.006 0.000 2.436 59 F HA 0.687 5.214 4.527 0.000 0.000 0.340 59 F C -0.419 175.329 175.800 -0.088 0.000 1.113 59 F CA -1.092 56.882 58.000 -0.044 0.000 1.022 59 F CB 1.319 40.214 39.000 -0.176 0.000 1.128 59 F HN 0.218 nan 8.300 nan 0.000 0.466 60 L N 6.894 127.657 121.223 -0.767 0.000 2.354 60 L HA 0.608 4.948 4.340 0.000 0.000 0.269 60 L C -0.950 175.477 176.870 -0.739 0.000 1.005 60 L CA -0.936 53.562 54.840 -0.570 0.000 0.819 60 L CB 2.248 44.120 42.059 -0.313 0.000 1.311 60 L HN 0.459 nan 8.230 nan 0.000 0.423 61 I N 1.030 121.367 120.570 -0.388 0.000 2.406 61 I HA 0.314 4.485 4.170 0.000 0.000 0.290 61 I C 0.388 176.476 176.117 -0.048 0.000 0.999 61 I CA -0.422 60.753 61.300 -0.207 0.000 1.124 61 I CB 2.103 40.051 38.000 -0.086 0.000 1.289 61 I HN 0.695 nan 8.210 nan 0.000 0.441 62 S N 4.554 120.229 115.700 -0.043 0.000 2.603 62 S HA 0.222 4.692 4.470 0.000 0.000 0.268 62 S C 0.118 174.799 174.600 0.135 0.000 1.317 62 S CA -0.836 57.403 58.200 0.065 0.000 1.012 62 S CB 0.656 63.805 63.200 -0.085 0.000 0.926 62 S HN 0.676 nan 8.310 nan 0.000 0.539 63 E N 0.784 121.164 120.200 0.300 0.000 2.508 63 E HA 0.122 4.472 4.350 0.000 0.000 0.266 63 E C 0.633 177.312 176.600 0.131 0.000 1.010 63 E CA -0.061 56.448 56.400 0.182 0.000 0.955 63 E CB -0.370 29.491 29.700 0.268 0.000 0.946 63 E HN 0.823 nan 8.360 nan 0.000 0.454 64 G N 2.829 111.619 108.800 -0.016 0.000 2.202 64 G HA2 0.084 4.044 3.960 0.000 0.000 0.251 64 G HA3 0.084 4.044 3.960 0.000 0.000 0.251 64 G C -0.438 174.747 174.900 0.475 0.000 1.219 64 G CA -0.116 45.049 45.100 0.108 0.000 0.943 64 G HN 0.480 nan 8.290 nan 0.000 0.465 65 T N 3.888 118.663 114.554 0.367 0.000 2.888 65 T HA 0.442 4.792 4.350 0.000 0.000 0.284 65 T C 0.666 175.511 174.700 0.243 0.000 1.017 65 T CA -0.475 61.810 62.100 0.308 0.000 1.022 65 T CB 1.371 70.357 68.868 0.196 0.000 1.013 65 T HN 0.423 nan 8.240 nan 0.000 0.465 66 M N 2.657 122.380 119.600 0.205 0.000 2.219 66 M HA 0.119 4.599 4.480 0.000 0.000 0.353 66 M C 1.436 177.844 176.300 0.181 0.000 1.304 66 M CA -0.226 55.155 55.300 0.135 0.000 1.115 66 M CB 0.860 33.602 32.600 0.237 0.000 1.664 66 M HN 0.578 nan 8.290 nan 0.000 0.459 67 V N -0.619 119.291 119.914 -0.006 0.000 3.590 67 V HA 0.200 4.321 4.120 0.000 0.000 0.265 67 V C 0.476 176.511 176.094 -0.097 0.000 1.239 67 V CA 0.558 62.817 62.300 -0.069 0.000 1.117 67 V CB -0.613 30.970 31.823 -0.400 0.000 0.818 67 V HN 0.884 nan 8.190 nan 0.000 0.451 68 S N -1.810 113.719 115.700 -0.285 0.000 2.587 68 S HA 0.633 5.103 4.470 0.000 0.000 0.269 68 S C -3.483 170.619 174.600 -0.830 0.000 1.154 68 S CA -1.226 56.582 58.200 -0.652 0.000 0.824 68 S CB 1.239 64.260 63.200 -0.297 0.000 1.118 68 S HN 0.058 nan 8.310 nan 0.000 0.462 69 P HA 0.424 nan 4.420 nan 0.000 0.268 69 P C 1.042 178.193 177.300 -0.249 0.000 1.204 69 P CA 1.438 64.287 63.100 -0.417 0.000 0.768 69 P CB 0.333 31.869 31.700 -0.273 0.000 0.842 70 G N 2.186 110.881 108.800 -0.175 0.000 2.176 70 G HA2 -0.275 3.685 3.960 0.000 0.000 0.232 70 G HA3 -0.275 3.685 3.960 0.000 0.000 0.232 70 G C 0.966 175.678 174.900 -0.313 0.000 0.986 70 G CA 0.432 45.447 45.100 -0.142 0.000 0.643 70 G HN 0.606 nan 8.290 nan 0.000 0.522 71 S N -0.531 114.865 115.700 -0.507 0.000 2.548 71 S HA 0.704 5.174 4.470 0.000 0.000 0.215 71 S C 1.146 175.296 174.600 -0.750 0.000 0.976 71 S CA 1.196 58.800 58.200 -0.995 0.000 0.908 71 S CB 0.504 63.213 63.200 -0.819 0.000 0.781 71 S HN 1.846 nan 8.310 nan 0.000 0.519 72 A N 0.360 122.881 122.820 -0.499 0.000 2.303 72 A HA 0.752 5.073 4.320 0.000 0.000 0.317 72 A C 0.785 178.017 177.584 -0.587 0.000 1.149 72 A CA -0.331 51.371 52.037 -0.558 0.000 0.822 72 A CB 0.915 19.690 19.000 -0.376 0.000 1.131 72 A HN 0.557 nan 8.150 nan 0.000 0.493 73 G N -0.217 108.179 108.800 -0.674 0.000 3.979 73 G HA2 0.490 4.451 3.960 0.000 0.000 0.287 73 G HA3 0.490 4.451 3.960 0.000 0.000 0.287 73 G C -0.596 173.862 174.900 -0.737 0.000 1.011 73 G CA 0.042 44.811 45.100 -0.552 0.000 0.818 73 G HN 0.373 nan 8.290 nan 0.000 0.470 74 F N 0.800 120.244 119.950 -0.844 0.000 2.591 74 F HA 0.516 5.043 4.527 0.000 0.000 0.309 74 F C -2.347 173.201 175.800 -0.421 0.000 1.098 74 F CA -2.104 55.646 58.000 -0.416 0.000 0.937 74 F CB 3.439 42.413 39.000 -0.043 0.000 1.250 74 F HN -0.178 nan 8.300 nan 0.000 0.447 75 P HA 0.270 nan 4.420 nan 0.000 0.282 75 P C -1.094 176.315 177.300 0.181 0.000 1.249 75 P CA -0.142 63.055 63.100 0.161 0.000 0.806 75 P CB 0.676 32.532 31.700 0.261 0.000 0.984 76 H N -2.254 116.892 119.070 0.128 0.000 2.770 76 H HA -0.111 4.445 4.556 0.000 0.000 0.309 76 H C 0.325 175.695 175.328 0.069 0.000 1.206 76 H CA 0.579 56.672 56.048 0.074 0.000 1.147 76 H CB -2.426 27.362 29.762 0.044 0.000 1.422 76 H HN 0.282 nan 8.280 nan 0.000 0.420 77 V N -2.508 117.492 119.914 0.143 0.000 2.617 77 V HA 0.702 4.823 4.120 0.000 0.000 0.298 77 V C -2.113 174.064 176.094 0.139 0.000 1.048 77 V CA -2.418 59.979 62.300 0.161 0.000 0.964 77 V CB 2.067 34.012 31.823 0.204 0.000 1.004 77 V HN -0.064 nan 8.190 nan 0.000 0.466 78 P HA 0.494 nan 4.420 nan 0.000 0.274 78 P C 0.030 177.469 177.300 0.231 0.000 1.237 78 P CA 0.234 63.436 63.100 0.171 0.000 0.793 78 P CB 0.916 32.786 31.700 0.282 0.000 0.977 79 G N -0.084 108.813 108.800 0.160 0.000 2.568 79 G HA2 0.553 4.513 3.960 0.000 0.000 0.313 79 G HA3 0.553 4.513 3.960 0.000 0.000 0.313 79 G C -0.879 174.126 174.900 0.175 0.000 1.227 79 G CA -0.502 44.662 45.100 0.107 0.000 0.979 79 G HN 0.473 nan 8.290 nan 0.000 0.486 80 I N 0.063 120.696 120.570 0.104 0.000 3.817 80 I HA 0.273 4.443 4.170 0.000 0.000 0.322 80 I C 0.798 176.953 176.117 0.062 0.000 1.512 80 I CA -0.749 60.615 61.300 0.106 0.000 1.066 80 I CB -0.004 38.007 38.000 0.018 0.000 1.336 80 I HN 0.578 nan 8.210 nan 0.000 0.539 81 Y N -0.774 119.568 120.300 0.071 0.000 2.476 81 Y HA 0.486 5.036 4.550 0.000 0.000 0.283 81 Y C 1.174 177.103 175.900 0.049 0.000 1.109 81 Y CA 0.110 58.232 58.100 0.037 0.000 1.246 81 Y CB -1.038 37.427 38.460 0.009 0.000 1.068 81 Y HN 0.168 nan 8.280 nan 0.000 0.552 82 S N 0.325 115.891 115.700 -0.224 0.000 2.651 82 S HA 0.230 4.701 4.470 0.000 0.000 0.291 82 S C 0.241 174.826 174.600 -0.025 0.000 1.141 82 S CA -0.496 57.661 58.200 -0.072 0.000 1.027 82 S CB 1.476 64.587 63.200 -0.148 0.000 1.043 82 S HN 0.203 nan 8.310 nan 0.000 0.530 83 D N 0.888 121.298 120.400 0.017 0.000 2.178 83 D HA -0.095 4.546 4.640 0.000 0.000 0.202 83 D C 1.688 178.002 176.300 0.024 0.000 0.974 83 D CA 1.232 55.251 54.000 0.031 0.000 0.841 83 D CB -0.192 40.629 40.800 0.035 0.000 0.953 83 D HN 0.865 nan 8.370 nan 0.000 0.478 84 E N 0.590 120.791 120.200 0.001 0.000 2.058 84 E HA -0.230 4.120 4.350 0.000 0.000 0.194 84 E C 1.910 178.502 176.600 -0.013 0.000 0.997 84 E CA 1.040 57.434 56.400 -0.009 0.000 0.801 84 E CB 0.093 29.778 29.700 -0.024 0.000 0.746 84 E HN 0.293 nan 8.360 nan 0.000 0.450 85 Q N -0.096 119.684 119.800 -0.034 0.000 2.096 85 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 85 Q C 2.324 178.433 176.000 0.181 0.000 0.982 85 Q CA 1.762 57.561 55.803 -0.006 0.000 0.850 85 Q CB 0.014 28.721 28.738 -0.051 0.000 0.901 85 Q HN 0.206 nan 8.270 nan 0.000 0.422 86 V N 1.267 121.294 119.914 0.189 0.000 2.287 86 V HA -0.262 3.859 4.120 0.000 0.000 0.248 86 V C 2.125 178.335 176.094 0.193 0.000 1.053 86 V CA 1.801 64.245 62.300 0.240 0.000 1.027 86 V CB -0.502 31.405 31.823 0.141 0.000 0.646 86 V HN 0.344 nan 8.190 nan 0.000 0.447 87 E N 0.510 120.772 120.200 0.104 0.000 2.077 87 E HA -0.171 4.179 4.350 0.000 0.000 0.193 87 E C 2.298 178.931 176.600 0.055 0.000 0.989 87 E CA 1.582 58.023 56.400 0.067 0.000 0.800 87 E CB -0.611 29.110 29.700 0.034 0.000 0.746 87 E HN 0.587 nan 8.360 nan 0.000 0.452 88 A N -0.444 122.385 122.820 0.016 0.000 2.119 88 A HA -0.101 4.219 4.320 0.000 0.000 0.217 88 A C 1.867 179.401 177.584 -0.084 0.000 1.153 88 A CA 0.543 52.538 52.037 -0.069 0.000 0.692 88 A CB -0.814 18.091 19.000 -0.158 0.000 0.799 88 A HN 0.296 nan 8.150 nan 0.000 0.458 89 W N -0.029 121.272 121.300 0.001 0.000 2.576 89 W HA 0.073 4.733 4.660 0.000 0.000 0.270 89 W C 2.151 178.593 176.519 -0.128 0.000 1.255 89 W CA 0.743 58.069 57.345 -0.031 0.000 1.314 89 W CB 0.197 29.688 29.460 0.051 0.000 1.101 89 W HN 0.190 nan 8.180 nan 0.000 0.595 90 K N 0.733 121.216 120.400 0.139 0.000 2.044 90 K HA -0.310 4.010 4.320 0.000 0.000 0.210 90 K C 2.084 178.687 176.600 0.005 0.000 1.049 90 K CA 2.250 58.561 56.287 0.039 0.000 0.927 90 K CB -0.392 32.135 32.500 0.044 0.000 0.713 90 K HN 0.367 nan 8.250 nan 0.000 0.443 91 Q N 0.425 120.234 119.800 0.016 0.000 2.096 91 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 91 Q C 1.990 177.991 176.000 0.001 0.000 0.982 91 Q CA 1.724 57.531 55.803 0.006 0.000 0.850 91 Q CB -0.568 28.174 28.738 0.007 0.000 0.901 91 Q HN 0.033 nan 8.270 nan 0.000 0.422 92 V N 1.230 121.159 119.914 0.025 0.000 2.287 92 V HA -0.240 3.881 4.120 0.000 0.000 0.248 92 V C 2.378 178.415 176.094 -0.096 0.000 1.053 92 V CA 1.718 64.047 62.300 0.048 0.000 1.027 92 V CB -0.391 31.553 31.823 0.202 0.000 0.646 92 V HN 0.299 nan 8.190 nan 0.000 0.447 93 V N -0.476 119.311 119.914 -0.211 0.000 2.488 93 V HA -0.176 3.944 4.120 0.000 0.000 0.246 93 V C 2.311 178.200 176.094 -0.342 0.000 1.046 93 V CA 1.643 63.677 62.300 -0.443 0.000 1.053 93 V CB -0.598 30.871 31.823 -0.590 0.000 0.679 93 V HN 0.567 nan 8.190 nan 0.000 0.458 94 E N 0.415 120.537 120.200 -0.129 0.000 2.204 94 E HA -0.105 4.245 4.350 0.000 0.000 0.194 94 E C 2.272 178.850 176.600 -0.036 0.000 0.989 94 E CA 1.107 57.490 56.400 -0.028 0.000 0.824 94 E CB -0.257 29.447 29.700 0.007 0.000 0.756 94 E HN 0.602 nan 8.360 nan 0.000 0.477 95 A N 0.470 123.255 122.820 -0.057 0.000 1.968 95 A HA -0.098 4.222 4.320 0.000 0.000 0.217 95 A C 2.360 179.907 177.584 -0.060 0.000 1.169 95 A CA 0.847 52.864 52.037 -0.034 0.000 0.638 95 A CB -0.255 18.742 19.000 -0.004 0.000 0.812 95 A HN 0.111 nan 8.150 nan 0.000 0.446 96 V N -0.530 119.299 119.914 -0.141 0.000 2.346 96 V HA -0.165 3.955 4.120 0.000 0.000 0.244 96 V C 2.359 178.363 176.094 -0.151 0.000 1.037 96 V CA 1.827 64.016 62.300 -0.184 0.000 1.029 96 V CB -1.008 30.628 31.823 -0.311 0.000 0.663 96 V HN 0.628 nan 8.190 nan 0.000 0.454 97 H N 0.492 119.506 119.070 -0.093 0.000 2.456 97 H HA 0.036 4.592 4.556 0.000 0.000 0.296 97 H C 2.319 177.600 175.328 -0.079 0.000 1.079 97 H CA 1.286 57.275 56.048 -0.099 0.000 1.322 97 H CB -0.506 29.217 29.762 -0.066 0.000 1.388 97 H HN 0.445 nan 8.280 nan 0.000 0.538 98 A N 0.868 123.717 122.820 0.048 0.000 2.019 98 A HA -0.132 4.188 4.320 0.000 0.000 0.219 98 A C 2.028 179.608 177.584 -0.006 0.000 1.164 98 A CA 1.333 53.379 52.037 0.015 0.000 0.644 98 A CB -0.121 18.881 19.000 0.004 0.000 0.805 98 A HN 0.272 nan 8.150 nan 0.000 0.449 99 K N -1.487 118.901 120.400 -0.019 0.000 2.372 99 K HA 0.307 4.628 4.320 0.000 0.000 0.200 99 K C 0.666 177.242 176.600 -0.041 0.000 1.022 99 K CA 0.410 56.680 56.287 -0.027 0.000 1.125 99 K CB 0.260 32.745 32.500 -0.025 0.000 0.855 99 K HN 0.563 nan 8.250 nan 0.000 0.524 100 G N 1.103 109.868 108.800 -0.058 0.000 2.225 100 G HA2 -0.222 3.739 3.960 0.000 0.000 0.264 100 G HA3 -0.222 3.739 3.960 0.000 0.000 0.264 100 G C 0.177 174.937 174.900 -0.233 0.000 1.060 100 G CA -0.072 44.954 45.100 -0.124 0.000 0.833 100 G HN 0.450 nan 8.290 nan 0.000 0.498 101 G N -1.358 107.314 108.800 -0.213 0.000 2.509 101 G HA2 0.774 4.734 3.960 0.000 0.000 0.328 101 G HA3 0.774 4.734 3.960 0.000 0.000 0.328 101 G C -0.801 173.891 174.900 -0.347 0.000 1.194 101 G CA -1.211 43.736 45.100 -0.255 0.000 0.967 101 G HN 0.310 nan 8.290 nan 0.000 0.488 102 F N -0.242 119.745 119.950 0.061 0.000 2.467 102 F HA 0.570 5.097 4.527 0.000 0.000 0.336 102 F C 0.090 175.763 175.800 -0.211 0.000 1.123 102 F CA -0.828 57.211 58.000 0.065 0.000 0.964 102 F CB 2.231 41.312 39.000 0.135 0.000 1.136 102 F HN 0.280 nan 8.300 nan 0.000 0.447 103 I N 3.394 123.998 120.570 0.056 0.000 2.498 103 I HA 0.561 4.731 4.170 0.000 0.000 0.290 103 I C -1.678 174.622 176.117 0.305 0.000 1.032 103 I CA -0.496 60.751 61.300 -0.089 0.000 1.073 103 I CB 0.995 38.889 38.000 -0.176 0.000 1.251 103 I HN 0.303 nan 8.210 nan 0.000 0.426 104 F N 6.198 126.013 119.950 -0.226 0.000 2.470 104 F HA 0.447 4.974 4.527 0.000 0.000 0.329 104 F C 0.122 175.724 175.800 -0.329 0.000 1.072 104 F CA -1.264 56.666 58.000 -0.117 0.000 0.989 104 F CB 1.486 40.479 39.000 -0.011 0.000 1.193 104 F HN 0.411 nan 8.300 nan 0.000 0.481 105 C N 3.997 122.909 119.300 -0.646 0.000 2.307 105 C HA 0.374 4.834 4.460 0.000 0.000 0.340 105 C C 0.015 174.758 174.990 -0.410 0.000 1.275 105 C CA -0.494 57.923 59.018 -1.000 0.000 1.811 105 C CB -0.186 26.383 27.740 -1.952 0.000 2.372 105 C HN 0.789 nan 8.230 nan 0.000 0.531 106 Q N 5.330 124.999 119.800 -0.219 0.000 2.361 106 Q HA 0.349 4.689 4.340 0.000 0.000 0.250 106 Q C -0.801 175.224 176.000 0.042 0.000 1.023 106 Q CA -0.146 55.635 55.803 -0.036 0.000 0.915 106 Q CB 0.543 29.280 28.738 -0.002 0.000 1.238 106 Q HN 0.796 nan 8.270 nan 0.000 0.451 107 L N 4.646 125.922 121.223 0.087 0.000 2.361 107 L HA 0.214 4.555 4.340 0.000 0.000 0.278 107 L C -0.541 176.547 176.870 0.363 0.000 1.113 107 L CA -0.240 54.700 54.840 0.167 0.000 0.849 107 L CB 0.123 42.294 42.059 0.187 0.000 1.155 107 L HN 0.585 nan 8.230 nan 0.000 0.452 108 W N 5.186 126.519 121.300 0.056 0.000 2.647 108 W HA 0.327 4.987 4.660 0.000 0.000 0.328 108 W C -0.944 175.559 176.519 -0.028 0.000 1.018 108 W CA -0.711 56.655 57.345 0.036 0.000 1.245 108 W CB 0.752 30.199 29.460 -0.021 0.000 1.356 108 W HN 0.372 nan 8.180 nan 0.000 0.443 109 H N 5.381 124.469 119.070 0.030 0.000 2.505 109 H HA 0.311 4.868 4.556 0.000 0.000 0.338 109 H C 0.904 176.108 175.328 -0.207 0.000 1.057 109 H CA 0.106 56.056 56.048 -0.163 0.000 1.202 109 H CB 2.015 31.800 29.762 0.038 0.000 1.466 109 H HN 0.406 nan 8.280 nan 0.000 0.499 110 V N 2.562 122.285 119.914 -0.317 0.000 2.951 110 V HA 0.213 4.333 4.120 0.000 0.000 0.255 110 V C 1.433 177.696 176.094 0.282 0.000 1.088 110 V CA 1.017 63.281 62.300 -0.060 0.000 1.109 110 V CB -0.809 30.839 31.823 -0.291 0.000 0.724 110 V HN 0.989 nan 8.190 nan 0.000 0.471 111 G N 2.576 111.619 108.800 0.405 0.000 2.591 111 G HA2 -0.442 3.518 3.960 0.000 0.000 0.298 111 G HA3 -0.442 3.518 3.960 0.000 0.000 0.298 111 G C 1.037 176.004 174.900 0.112 0.000 1.195 111 G CA 1.269 46.513 45.100 0.239 0.000 0.989 111 G HN 0.950 nan 8.290 nan 0.000 0.551 112 R N 0.969 121.480 120.500 0.019 0.000 2.285 112 R HA 0.404 4.745 4.340 0.000 0.000 0.213 112 R C 1.845 178.107 176.300 -0.063 0.000 1.068 112 R CA 1.532 57.613 56.100 -0.032 0.000 1.004 112 R CB -0.248 29.993 30.300 -0.098 0.000 0.873 112 R HN 1.293 nan 8.270 nan 0.000 0.467 113 A N 1.304 124.085 122.820 -0.065 0.000 3.074 113 A HA 0.263 4.583 4.320 0.000 0.000 0.251 113 A C -0.187 177.527 177.584 0.217 0.000 1.695 113 A CA -0.156 51.812 52.037 -0.115 0.000 1.343 113 A CB -0.206 18.795 19.000 0.001 0.000 1.078 113 A HN 0.376 nan 8.150 nan 0.000 0.644 114 S N -0.756 115.127 115.700 0.306 0.000 2.790 114 S HA 0.637 5.107 4.470 0.000 0.000 0.292 114 S C -1.391 173.428 174.600 0.365 0.000 1.197 114 S CA -0.546 57.826 58.200 0.287 0.000 0.851 114 S CB 1.259 64.538 63.200 0.131 0.000 1.217 114 S HN 0.711 nan 8.310 nan 0.000 0.526 115 H N -0.352 118.859 119.070 0.235 0.000 2.961 115 H HA 0.564 5.120 4.556 0.000 0.000 0.371 115 H C 0.817 176.151 175.328 0.011 0.000 1.190 115 H CA 0.202 56.301 56.048 0.084 0.000 1.138 115 H CB 1.941 31.691 29.762 -0.020 0.000 1.816 115 H HN 0.742 nan 8.280 nan 0.000 0.551 116 A N 2.921 125.502 122.820 -0.397 0.000 2.009 116 A HA -0.175 4.145 4.320 0.000 0.000 0.222 116 A C 2.131 179.692 177.584 -0.038 0.000 1.175 116 A CA 2.232 54.154 52.037 -0.193 0.000 0.651 116 A CB -0.777 18.058 19.000 -0.275 0.000 0.815 116 A HN 0.404 nan 8.150 nan 0.000 0.459 117 V N -1.955 118.000 119.914 0.068 0.000 2.407 117 V HA -0.245 3.875 4.120 0.000 0.000 0.248 117 V C 1.944 177.880 176.094 -0.264 0.000 1.055 117 V CA 1.772 63.961 62.300 -0.185 0.000 1.049 117 V CB -0.984 30.571 31.823 -0.446 0.000 0.662 117 V HN 0.704 nan 8.190 nan 0.000 0.455 118 Y N -0.733 119.577 120.300 0.017 0.000 2.461 118 Y HA 0.288 4.838 4.550 0.000 0.000 0.277 118 Y C 1.060 176.928 175.900 -0.054 0.000 1.182 118 Y CA -0.582 57.496 58.100 -0.036 0.000 1.276 118 Y CB -0.112 38.314 38.460 -0.056 0.000 1.087 118 Y HN 0.274 nan 8.280 nan 0.000 0.519 119 Q N 1.681 121.515 119.800 0.056 0.000 2.282 119 Q HA 0.325 4.666 4.340 0.000 0.000 0.260 119 Q C -2.592 173.402 176.000 -0.010 0.000 0.964 119 Q CA -2.538 53.272 55.803 0.012 0.000 0.880 119 Q CB 1.312 30.047 28.738 -0.004 0.000 1.286 119 Q HN 0.039 nan 8.270 nan 0.000 0.445 120 P HA -0.066 nan 4.420 nan 0.000 0.264 120 P C -0.149 177.139 177.300 -0.021 0.000 1.183 120 P CA 0.284 63.371 63.100 -0.022 0.000 0.763 120 P CB 0.391 32.072 31.700 -0.032 0.000 0.807 121 N N 1.584 120.272 118.700 -0.019 0.000 2.708 121 N HA -0.206 4.534 4.740 0.000 0.000 0.251 121 N C 0.908 176.403 175.510 -0.026 0.000 1.123 121 N CA 1.553 54.591 53.050 -0.020 0.000 0.739 121 N CB -2.004 36.472 38.487 -0.018 0.000 1.113 121 N HN 0.911 nan 8.380 nan 0.000 0.561 122 G N -0.608 108.173 108.800 -0.031 0.000 2.321 122 G HA2 -0.225 3.736 3.960 0.000 0.000 0.287 122 G HA3 -0.225 3.736 3.960 0.000 0.000 0.287 122 G C 0.728 175.597 174.900 -0.050 0.000 1.018 122 G CA 1.022 46.097 45.100 -0.042 0.000 0.855 122 G HN 0.870 nan 8.290 nan 0.000 0.507 123 G N -0.726 108.050 108.800 -0.040 0.000 2.616 123 G HA2 0.513 4.473 3.960 0.000 0.000 0.268 123 G HA3 0.513 4.473 3.960 0.000 0.000 0.268 123 G C 0.542 175.413 174.900 -0.049 0.000 1.213 123 G CA 0.405 45.482 45.100 -0.040 0.000 0.926 123 G HN 0.710 nan 8.290 nan 0.000 0.523 124 S N 1.407 117.080 115.700 -0.045 0.000 2.549 124 S HA 0.248 4.719 4.470 0.000 0.000 0.286 124 S C -1.946 172.641 174.600 -0.023 0.000 1.314 124 S CA -0.473 57.700 58.200 -0.044 0.000 1.062 124 S CB 0.917 64.093 63.200 -0.039 0.000 0.865 124 S HN 0.348 nan 8.310 nan 0.000 0.498 125 P HA 0.182 nan 4.420 nan 0.000 0.269 125 P C -0.331 176.978 177.300 0.014 0.000 1.209 125 P CA -0.339 62.774 63.100 0.022 0.000 0.776 125 P CB 0.182 31.909 31.700 0.045 0.000 0.876 126 I N -1.221 119.372 120.570 0.040 0.000 2.499 126 I HA 0.711 4.881 4.170 0.000 0.000 0.296 126 I C 0.232 176.332 176.117 -0.027 0.000 0.992 126 I CA -0.155 61.145 61.300 -0.001 0.000 1.297 126 I CB 1.587 39.587 38.000 -0.001 0.000 1.410 126 I HN 0.207 nan 8.210 nan 0.000 0.507 127 S N 1.981 117.626 115.700 -0.091 0.000 2.880 127 S HA 0.405 4.875 4.470 0.000 0.000 0.308 127 S C 0.715 175.131 174.600 -0.307 0.000 1.195 127 S CA 0.024 58.125 58.200 -0.165 0.000 0.866 127 S CB 1.269 64.373 63.200 -0.160 0.000 1.254 127 S HN 0.870 nan 8.310 nan 0.000 0.571 128 S N -0.071 115.276 115.700 -0.589 0.000 2.501 128 S HA 0.241 4.711 4.470 0.000 0.000 0.220 128 S C 0.773 175.087 174.600 -0.477 0.000 0.997 128 S CA 0.808 58.430 58.200 -0.964 0.000 0.919 128 S CB -0.132 62.036 63.200 -1.720 0.000 0.778 128 S HN 0.734 nan 8.310 nan 0.000 0.523 129 T N 0.049 114.411 114.554 -0.320 0.000 2.838 129 T HA 0.431 4.782 4.350 0.000 0.000 0.292 129 T C -0.492 174.125 174.700 -0.138 0.000 1.113 129 T CA -0.770 61.211 62.100 -0.200 0.000 1.008 129 T CB 1.396 70.156 68.868 -0.180 0.000 1.259 129 T HN 0.021 nan 8.240 nan 0.000 0.520 130 N N 0.712 119.354 118.700 -0.097 0.000 2.280 130 N HA 0.167 4.907 4.740 0.000 0.000 0.192 130 N C -0.334 175.142 175.510 -0.057 0.000 1.109 130 N CA 0.177 53.185 53.050 -0.069 0.000 0.855 130 N CB 0.342 38.798 38.487 -0.052 0.000 0.974 130 N HN 0.424 nan 8.380 nan 0.000 0.482 131 K N 2.206 122.566 120.400 -0.066 0.000 2.276 131 K HA 0.240 4.560 4.320 0.000 0.000 0.283 131 K C -2.292 174.279 176.600 -0.048 0.000 1.044 131 K CA -1.454 54.803 56.287 -0.049 0.000 0.944 131 K CB 0.991 33.460 32.500 -0.051 0.000 1.012 131 K HN 0.016 nan 8.250 nan 0.000 0.472 132 P HA 0.120 nan 4.420 nan 0.000 0.277 132 P C -0.212 177.084 177.300 -0.007 0.000 1.240 132 P CA -0.324 62.775 63.100 -0.002 0.000 0.798 132 P CB 0.614 32.337 31.700 0.038 0.000 0.979 133 I N 1.134 121.681 120.570 -0.039 0.000 2.742 133 I HA -0.092 4.078 4.170 0.000 0.000 0.287 133 I C 1.490 177.683 176.117 0.126 0.000 1.186 133 I CA 0.492 61.765 61.300 -0.045 0.000 1.417 133 I CB -0.194 37.634 38.000 -0.287 0.000 1.377 133 I HN 0.400 nan 8.210 nan 0.000 0.556 134 S N 5.186 120.975 115.700 0.149 0.000 2.599 134 S HA -0.107 4.363 4.470 0.000 0.000 0.303 134 S C 1.410 176.129 174.600 0.198 0.000 1.267 134 S CA -0.077 58.217 58.200 0.157 0.000 1.055 134 S CB 0.296 63.584 63.200 0.146 0.000 0.790 134 S HN 0.722 nan 8.310 nan 0.000 0.500 135 E N 3.433 123.711 120.200 0.130 0.000 2.418 135 E HA -0.119 4.231 4.350 0.000 0.000 0.197 135 E C 1.162 177.799 176.600 0.062 0.000 1.026 135 E CA 0.760 57.228 56.400 0.113 0.000 0.862 135 E CB -0.165 29.580 29.700 0.074 0.000 0.799 135 E HN 0.599 nan 8.360 nan 0.000 0.518 136 N N 1.448 120.166 118.700 0.031 0.000 2.051 136 N HA -0.091 4.649 4.740 0.000 0.000 0.192 136 N C 1.661 177.095 175.510 -0.127 0.000 1.049 136 N CA 1.644 54.671 53.050 -0.038 0.000 0.845 136 N CB -0.057 38.405 38.487 -0.041 0.000 1.031 136 N HN 0.148 nan 8.380 nan 0.000 0.425 137 R N -1.127 119.217 120.500 -0.259 0.000 2.064 137 R HA 0.131 4.471 4.340 0.000 0.000 0.221 137 R C 0.077 176.048 176.300 -0.548 0.000 1.136 137 R CA 0.590 56.303 56.100 -0.645 0.000 0.980 137 R CB -0.214 29.307 30.300 -1.299 0.000 0.876 137 R HN 0.207 nan 8.270 nan 0.000 0.437 138 W N 0.952 122.309 121.300 0.096 0.000 2.449 138 W HA 0.481 5.142 4.660 0.000 0.000 0.331 138 W C 0.180 176.804 176.519 0.175 0.000 1.119 138 W CA -0.893 56.560 57.345 0.179 0.000 1.240 138 W CB 0.819 30.420 29.460 0.236 0.000 1.251 138 W HN -0.249 nan 8.180 nan 0.000 0.576 139 R N 1.405 122.105 120.500 0.333 0.000 2.686 139 R HA 0.527 4.867 4.340 0.000 0.000 0.283 139 R C -1.251 174.926 176.300 -0.204 0.000 0.978 139 R CA -1.298 54.792 56.100 -0.017 0.000 0.897 139 R CB 1.928 32.268 30.300 0.067 0.000 1.192 139 R HN 0.449 nan 8.270 nan 0.000 0.457 140 V N 3.618 123.163 119.914 -0.614 0.000 2.509 140 V HA 0.304 4.425 4.120 0.000 0.000 0.284 140 V C -0.408 175.519 176.094 -0.278 0.000 1.047 140 V CA -0.833 61.188 62.300 -0.464 0.000 0.952 140 V CB 1.415 32.943 31.823 -0.492 0.000 0.988 140 V HN 0.595 nan 8.190 nan 0.000 0.469 141 L N 7.815 128.847 121.223 -0.319 0.000 2.278 141 L HA 0.449 4.789 4.340 0.000 0.000 0.287 141 L C -0.303 176.442 176.870 -0.209 0.000 1.072 141 L CA 0.455 55.064 54.840 -0.385 0.000 0.819 141 L CB 0.406 42.270 42.059 -0.325 0.000 1.176 141 L HN 0.612 nan 8.230 nan 0.000 0.435 142 L N 7.202 128.260 121.223 -0.276 0.000 2.418 142 L HA 0.322 4.663 4.340 0.000 0.000 0.265 142 L C -1.180 175.618 176.870 -0.119 0.000 1.143 142 L CA -1.660 53.035 54.840 -0.241 0.000 0.809 142 L CB 0.421 42.269 42.059 -0.352 0.000 1.124 142 L HN 0.489 nan 8.230 nan 0.000 0.456 143 P HA -0.177 nan 4.420 nan 0.000 0.220 143 P C 0.556 177.872 177.300 0.027 0.000 1.144 143 P CA 1.042 64.153 63.100 0.018 0.000 0.800 143 P CB 0.014 31.685 31.700 -0.049 0.000 0.772 144 D N -2.308 118.064 120.400 -0.046 0.000 2.347 144 D HA 0.062 4.702 4.640 0.000 0.000 0.213 144 D C 1.531 177.812 176.300 -0.032 0.000 0.985 144 D CA 1.013 54.994 54.000 -0.032 0.000 0.879 144 D CB -0.715 40.052 40.800 -0.056 0.000 0.919 144 D HN 0.237 nan 8.370 nan 0.000 0.526 145 G N -0.120 108.640 108.800 -0.067 0.000 2.231 145 G HA2 -0.216 3.744 3.960 0.000 0.000 0.206 145 G HA3 -0.216 3.744 3.960 0.000 0.000 0.206 145 G C 0.381 175.172 174.900 -0.181 0.000 0.996 145 G CA 0.210 45.263 45.100 -0.079 0.000 0.645 145 G HN 0.792 nan 8.290 nan 0.000 0.498 146 S N -0.071 115.515 115.700 -0.189 0.000 2.603 146 S HA 0.649 5.119 4.470 0.000 0.000 0.268 146 S C -0.269 174.111 174.600 -0.367 0.000 1.317 146 S CA -0.096 57.996 58.200 -0.180 0.000 1.012 146 S CB 1.130 64.263 63.200 -0.112 0.000 0.926 146 S HN 0.464 nan 8.310 nan 0.000 0.539 147 H N -0.299 118.724 119.070 -0.079 0.000 2.539 147 H HA 0.629 5.185 4.556 0.000 0.000 0.332 147 H C -0.074 175.184 175.328 -0.116 0.000 1.031 147 H CA -0.599 55.387 56.048 -0.103 0.000 1.206 147 H CB 1.569 31.293 29.762 -0.062 0.000 1.446 147 H HN 0.720 nan 8.280 nan 0.000 0.496 148 V N -0.167 119.699 119.914 -0.080 0.000 3.126 148 V HA 0.541 4.662 4.120 0.000 0.000 0.314 148 V C -0.029 175.996 176.094 -0.116 0.000 1.138 148 V CA -1.465 60.786 62.300 -0.082 0.000 1.034 148 V CB 1.894 33.660 31.823 -0.096 0.000 1.075 148 V HN 0.572 nan 8.190 nan 0.000 0.442 149 K N 0.712 121.086 120.400 -0.045 0.000 2.380 149 K HA 0.282 4.602 4.320 0.000 0.000 0.267 149 K C -1.064 175.520 176.600 -0.027 0.000 0.990 149 K CA 0.128 56.408 56.287 -0.012 0.000 0.946 149 K CB 0.113 32.641 32.500 0.048 0.000 0.937 149 K HN 0.639 nan 8.250 nan 0.000 0.491 150 Y N 2.497 122.861 120.300 0.107 0.000 2.359 150 Y HA 0.082 4.632 4.550 0.000 0.000 0.330 150 Y C -1.466 174.463 175.900 0.048 0.000 1.143 150 Y CA -1.695 56.461 58.100 0.093 0.000 1.318 150 Y CB 0.001 38.505 38.460 0.074 0.000 1.234 150 Y HN 0.520 nan 8.280 nan 0.000 0.522 151 P HA 0.089 nan 4.420 nan 0.000 0.274 151 P C -1.039 176.290 177.300 0.047 0.000 1.256 151 P CA -0.774 62.352 63.100 0.043 0.000 0.795 151 P CB 0.832 32.490 31.700 -0.070 0.000 1.038 152 K N 1.734 122.139 120.400 0.008 0.000 2.412 152 K HA 0.168 4.488 4.320 0.000 0.000 0.284 152 K C -1.864 174.726 176.600 -0.017 0.000 1.046 152 K CA -1.349 54.936 56.287 -0.003 0.000 0.999 152 K CB -0.131 32.361 32.500 -0.012 0.000 0.941 152 K HN 0.340 nan 8.250 nan 0.000 0.474 153 P HA 0.153 nan 4.420 nan 0.000 0.278 153 P C -1.289 175.985 177.300 -0.044 0.000 1.266 153 P CA -0.491 62.589 63.100 -0.034 0.000 0.807 153 P CB 0.823 32.492 31.700 -0.051 0.000 1.094 154 R N 0.477 120.950 120.500 -0.045 0.000 2.338 154 R HA 0.586 4.926 4.340 0.000 0.000 0.317 154 R C -0.423 175.837 176.300 -0.067 0.000 0.968 154 R CA -0.716 55.355 56.100 -0.048 0.000 0.849 154 R CB 0.903 31.181 30.300 -0.037 0.000 1.128 154 R HN 0.570 nan 8.270 nan 0.000 0.448 155 A N 5.466 128.240 122.820 -0.076 0.000 2.488 155 A HA 0.192 4.513 4.320 0.000 0.000 0.249 155 A C 0.051 177.588 177.584 -0.078 0.000 1.083 155 A CA -0.280 51.697 52.037 -0.100 0.000 0.768 155 A CB 0.147 19.090 19.000 -0.094 0.000 1.017 155 A HN 0.761 nan 8.150 nan 0.000 0.496 156 L N 2.703 123.874 121.223 -0.088 0.000 2.456 156 L HA 0.119 4.459 4.340 0.000 0.000 0.272 156 L C 0.752 177.587 176.870 -0.059 0.000 1.189 156 L CA -0.229 54.569 54.840 -0.069 0.000 0.846 156 L CB 0.398 42.409 42.059 -0.081 0.000 1.111 156 L HN 0.664 nan 8.230 nan 0.000 0.475 157 E N 1.613 121.788 120.200 -0.043 0.000 2.390 157 E HA 0.054 4.404 4.350 0.000 0.000 0.261 157 E C 0.819 177.400 176.600 -0.032 0.000 1.076 157 E CA 0.253 56.639 56.400 -0.023 0.000 0.905 157 E CB 1.161 30.856 29.700 -0.009 0.000 0.984 157 E HN 0.719 nan 8.360 nan 0.000 0.427 158 A N 2.666 125.493 122.820 0.012 0.000 1.927 158 A HA -0.270 4.051 4.320 0.000 0.000 0.220 158 A C 2.135 179.747 177.584 0.047 0.000 1.185 158 A CA 2.609 54.682 52.037 0.061 0.000 0.639 158 A CB -0.683 18.419 19.000 0.169 0.000 0.820 158 A HN 0.629 nan 8.150 nan 0.000 0.451 159 S N -0.870 114.852 115.700 0.037 0.000 2.481 159 S HA -0.084 4.386 4.470 0.000 0.000 0.231 159 S C 1.519 176.128 174.600 0.015 0.000 0.996 159 S CA 1.264 59.484 58.200 0.033 0.000 0.942 159 S CB -0.247 62.970 63.200 0.027 0.000 0.768 159 S HN 0.689 nan 8.310 nan 0.000 0.520 160 E N 0.614 120.809 120.200 -0.009 0.000 2.250 160 E HA 0.186 4.536 4.350 0.000 0.000 0.192 160 E C 1.742 178.331 176.600 -0.018 0.000 0.986 160 E CA 0.443 56.834 56.400 -0.015 0.000 0.849 160 E CB -0.176 29.507 29.700 -0.027 0.000 0.797 160 E HN 0.548 nan 8.360 nan 0.000 0.482 161 I N 2.169 122.703 120.570 -0.059 0.000 2.151 161 I HA -0.231 3.940 4.170 0.000 0.000 0.243 161 I C -0.709 175.452 176.117 0.073 0.000 1.080 161 I CA 1.182 62.448 61.300 -0.056 0.000 1.339 161 I CB -1.080 36.743 38.000 -0.294 0.000 1.039 161 I HN 0.122 nan 8.210 nan 0.000 0.409 162 P HA -0.128 nan 4.420 nan 0.000 0.226 162 P C 1.329 178.664 177.300 0.058 0.000 1.153 162 P CA 1.365 64.504 63.100 0.064 0.000 0.777 162 P CB -0.142 31.593 31.700 0.058 0.000 0.794 163 R N -0.281 120.250 120.500 0.052 0.000 2.092 163 R HA -0.024 4.317 4.340 0.000 0.000 0.231 163 R C 2.306 178.647 176.300 0.069 0.000 1.119 163 R CA 0.998 57.126 56.100 0.046 0.000 0.970 163 R CB -0.901 29.416 30.300 0.028 0.000 0.864 163 R HN 0.080 nan 8.270 nan 0.000 0.440 164 V N 0.477 120.451 119.914 0.100 0.000 2.358 164 V HA -0.203 3.918 4.120 0.000 0.000 0.246 164 V C 2.332 178.583 176.094 0.261 0.000 1.047 164 V CA 1.487 63.886 62.300 0.164 0.000 1.035 164 V CB -0.338 31.611 31.823 0.209 0.000 0.658 164 V HN 0.107 nan 8.190 nan 0.000 0.452 165 V N -0.010 120.016 119.914 0.186 0.000 2.287 165 V HA -0.337 3.783 4.120 0.000 0.000 0.248 165 V C 2.480 178.653 176.094 0.133 0.000 1.053 165 V CA 2.435 64.800 62.300 0.108 0.000 1.027 165 V CB -0.627 31.179 31.823 -0.029 0.000 0.646 165 V HN 0.645 nan 8.190 nan 0.000 0.447 166 E N -0.290 119.964 120.200 0.090 0.000 2.118 166 E HA -0.274 4.076 4.350 0.000 0.000 0.195 166 E C 1.904 178.550 176.600 0.075 0.000 0.992 166 E CA 1.438 57.879 56.400 0.068 0.000 0.804 166 E CB -0.080 29.648 29.700 0.047 0.000 0.741 166 E HN 0.615 nan 8.360 nan 0.000 0.458 167 D N -0.529 119.917 120.400 0.076 0.000 2.144 167 D HA -0.163 4.477 4.640 0.000 0.000 0.199 167 D C 1.662 177.965 176.300 0.005 0.000 0.984 167 D CA 0.989 55.001 54.000 0.021 0.000 0.834 167 D CB -0.256 40.526 40.800 -0.030 0.000 0.955 167 D HN 0.327 nan 8.370 nan 0.000 0.465 168 Y N 0.764 121.076 120.300 0.020 0.000 2.181 168 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 168 Y C 2.817 178.709 175.900 -0.013 0.000 1.146 168 Y CA 0.749 58.850 58.100 0.003 0.000 1.164 168 Y CB -0.578 37.860 38.460 -0.037 0.000 0.982 168 Y HN 0.053 nan 8.280 nan 0.000 0.515 169 C N -0.126 119.261 119.300 0.145 0.000 2.413 169 C HA -0.196 4.264 4.460 0.000 0.000 0.276 169 C C 2.733 177.752 174.990 0.048 0.000 1.236 169 C CA 1.017 60.076 59.018 0.069 0.000 1.735 169 C CB -1.412 26.355 27.740 0.046 0.000 2.031 169 C HN 0.502 nan 8.230 nan 0.000 0.474 170 L N 0.749 122.003 121.223 0.051 0.000 2.046 170 L HA -0.157 4.183 4.340 0.000 0.000 0.208 170 L C 2.649 179.546 176.870 0.046 0.000 1.077 170 L CA 1.597 56.466 54.840 0.048 0.000 0.747 170 L CB -0.821 41.272 42.059 0.057 0.000 0.896 170 L HN 0.321 nan 8.230 nan 0.000 0.432 171 S N 0.130 115.856 115.700 0.043 0.000 2.356 171 S HA -0.185 4.285 4.470 0.000 0.000 0.223 171 S C 2.253 176.842 174.600 -0.018 0.000 1.032 171 S CA 1.235 59.449 58.200 0.023 0.000 1.005 171 S CB -0.400 62.802 63.200 0.003 0.000 0.867 171 S HN 0.499 nan 8.310 nan 0.000 0.449 172 A N 1.517 124.331 122.820 -0.009 0.000 1.883 172 A HA -0.054 4.266 4.320 0.000 0.000 0.217 172 A C 2.160 179.719 177.584 -0.042 0.000 1.186 172 A CA 1.320 53.330 52.037 -0.046 0.000 0.624 172 A CB -0.820 18.167 19.000 -0.023 0.000 0.822 172 A HN 0.437 nan 8.150 nan 0.000 0.444 173 L N -0.510 120.707 121.223 -0.009 0.000 2.017 173 L HA -0.215 4.125 4.340 0.000 0.000 0.208 173 L C 2.339 179.217 176.870 0.015 0.000 1.073 173 L CA 1.521 56.363 54.840 0.004 0.000 0.745 173 L CB -0.634 41.434 42.059 0.015 0.000 0.894 173 L HN 0.319 nan 8.230 nan 0.000 0.432 174 N N -0.056 118.657 118.700 0.021 0.000 2.223 174 N HA -0.151 4.589 4.740 0.000 0.000 0.185 174 N C 1.801 177.338 175.510 0.046 0.000 1.016 174 N CA 1.364 54.438 53.050 0.040 0.000 0.863 174 N CB -0.283 38.235 38.487 0.051 0.000 0.983 174 N HN 0.344 nan 8.380 nan 0.000 0.429 175 A N 0.794 123.607 122.820 -0.012 0.000 1.902 175 A HA -0.091 4.229 4.320 0.000 0.000 0.217 175 A C 1.933 179.602 177.584 0.143 0.000 1.181 175 A CA 0.947 52.977 52.037 -0.012 0.000 0.623 175 A CB -0.447 18.379 19.000 -0.289 0.000 0.818 175 A HN 0.136 nan 8.150 nan 0.000 0.443 176 I N -0.191 120.414 120.570 0.057 0.000 2.286 176 I HA -0.181 3.989 4.170 0.000 0.000 0.248 176 I C 2.461 178.626 176.117 0.080 0.000 1.115 176 I CA 1.312 62.655 61.300 0.071 0.000 1.392 176 I CB -1.360 36.657 38.000 0.029 0.000 1.065 176 I HN 0.348 nan 8.210 nan 0.000 0.418 177 R N 0.712 121.255 120.500 0.072 0.000 2.120 177 R HA -0.081 4.259 4.340 0.000 0.000 0.234 177 R C 2.249 178.598 176.300 0.081 0.000 1.123 177 R CA 1.393 57.534 56.100 0.068 0.000 0.975 177 R CB -0.280 30.058 30.300 0.063 0.000 0.866 177 R HN 0.354 nan 8.270 nan 0.000 0.446 178 A N -0.338 122.549 122.820 0.112 0.000 2.119 178 A HA 0.107 4.427 4.320 0.000 0.000 0.217 178 A C 1.544 179.133 177.584 0.007 0.000 1.153 178 A CA 1.238 53.333 52.037 0.097 0.000 0.692 178 A CB -0.076 19.026 19.000 0.170 0.000 0.799 178 A HN 0.480 nan 8.150 nan 0.000 0.458 179 G N -2.729 106.097 108.800 0.044 0.000 2.184 179 G HA2 -0.185 3.776 3.960 0.000 0.000 0.206 179 G HA3 -0.185 3.776 3.960 0.000 0.000 0.206 179 G C 0.029 174.987 174.900 0.097 0.000 0.995 179 G CA -0.165 44.970 45.100 0.059 0.000 0.651 179 G HN 0.260 nan 8.290 nan 0.000 0.511 180 F N 1.958 121.919 119.950 0.019 0.000 2.595 180 F HA 0.215 4.743 4.527 0.000 0.000 0.359 180 F C 1.710 177.544 175.800 0.057 0.000 1.147 180 F CA 0.874 58.859 58.000 -0.025 0.000 1.341 180 F CB 0.571 39.452 39.000 -0.198 0.000 1.104 180 F HN 0.056 nan 8.300 nan 0.000 0.603 181 D N 1.179 121.796 120.400 0.362 0.000 2.234 181 D HA 0.122 4.763 4.640 0.000 0.000 0.205 181 D C 1.054 177.386 176.300 0.053 0.000 0.962 181 D CA 1.128 55.359 54.000 0.384 0.000 0.855 181 D CB 0.319 41.459 40.800 0.566 0.000 0.951 181 D HN 0.655 nan 8.370 nan 0.000 0.500 182 G N 0.343 108.802 108.800 -0.569 0.000 2.427 182 G HA2 0.433 4.393 3.960 0.000 0.000 0.306 182 G HA3 0.433 4.393 3.960 0.000 0.000 0.306 182 G C -1.876 172.287 174.900 -1.227 0.000 1.280 182 G CA -0.557 43.774 45.100 -1.281 0.000 0.837 182 G HN 0.105 nan 8.290 nan 0.000 0.482 183 I N -2.512 117.467 120.570 -0.985 0.000 2.865 183 I HA 0.869 5.039 4.170 0.000 0.000 0.302 183 I C -0.782 175.332 176.117 -0.004 0.000 1.140 183 I CA -1.191 59.874 61.300 -0.392 0.000 1.021 183 I CB 2.538 40.370 38.000 -0.281 0.000 1.233 183 I HN 0.665 nan 8.210 nan 0.000 0.427 184 E N 4.355 124.618 120.200 0.106 0.000 2.171 184 E HA 0.473 4.823 4.350 0.000 0.000 0.271 184 E C -1.234 175.411 176.600 0.076 0.000 0.916 184 E CA -0.865 55.614 56.400 0.132 0.000 0.774 184 E CB 1.379 31.225 29.700 0.243 0.000 1.128 184 E HN 0.617 nan 8.360 nan 0.000 0.403 185 I N 4.623 125.221 120.570 0.046 0.000 2.379 185 I HA 0.025 4.195 4.170 0.000 0.000 0.290 185 I C 0.212 176.416 176.117 0.144 0.000 1.063 185 I CA -0.221 61.134 61.300 0.091 0.000 1.351 185 I CB 0.248 38.232 38.000 -0.027 0.000 1.410 185 I HN 0.601 nan 8.210 nan 0.000 0.505 186 H N 6.442 125.597 119.070 0.141 0.000 3.157 186 H HA 0.296 4.853 4.556 0.000 0.000 0.260 186 H C 0.622 176.058 175.328 0.181 0.000 1.232 186 H CA -0.304 55.815 56.048 0.119 0.000 1.488 186 H CB 0.335 30.162 29.762 0.109 0.000 1.548 186 H HN 0.688 nan 8.280 nan 0.000 0.487 187 G N 3.301 112.300 108.800 0.332 0.000 4.804 187 G HA2 0.556 4.516 3.960 0.000 0.000 0.310 187 G HA3 0.556 4.516 3.960 0.000 0.000 0.310 187 G C -0.275 174.747 174.900 0.203 0.000 1.389 187 G CA 0.313 45.565 45.100 0.253 0.000 1.106 187 G HN 0.742 nan 8.290 nan 0.000 0.595 188 A N -0.529 122.490 122.820 0.333 0.000 2.567 188 A HA 0.751 5.072 4.320 0.000 0.000 0.289 188 A C 0.336 178.062 177.584 0.237 0.000 1.177 188 A CA -0.565 51.502 52.037 0.050 0.000 0.694 188 A CB 0.370 19.093 19.000 -0.463 0.000 1.292 188 A HN 0.802 nan 8.150 nan 0.000 0.425 189 H N -0.992 118.210 119.070 0.219 0.000 2.992 189 H HA -0.178 4.378 4.556 0.000 0.000 0.266 189 H C 1.204 176.456 175.328 -0.127 0.000 1.200 189 H CA 1.538 57.661 56.048 0.126 0.000 1.135 189 H CB -1.319 28.596 29.762 0.256 0.000 1.282 189 H HN 2.449 nan 8.280 nan 0.000 0.351 190 G N -1.776 106.995 108.800 -0.049 0.000 2.141 190 G HA2 -0.339 3.621 3.960 0.000 0.000 0.242 190 G HA3 -0.339 3.621 3.960 0.000 0.000 0.242 190 G C -0.036 174.687 174.900 -0.295 0.000 0.982 190 G CA 0.333 45.293 45.100 -0.234 0.000 0.662 190 G HN 0.487 nan 8.290 nan 0.000 0.527 191 Y N -1.063 119.323 120.300 0.144 0.000 2.340 191 Y HA 0.588 5.138 4.550 0.000 0.000 0.327 191 Y C 1.705 177.700 175.900 0.159 0.000 1.321 191 Y CA -0.594 57.595 58.100 0.148 0.000 1.433 191 Y CB 0.043 38.645 38.460 0.236 0.000 1.373 191 Y HN 0.047 nan 8.280 nan 0.000 0.538 192 L N 0.952 122.397 121.223 0.371 0.000 2.040 192 L HA -0.333 4.008 4.340 0.000 0.000 0.228 192 L C 1.868 178.970 176.870 0.387 0.000 1.092 192 L CA 1.996 57.009 54.840 0.289 0.000 0.805 192 L CB -1.020 41.185 42.059 0.244 0.000 0.905 192 L HN 0.779 nan 8.230 nan 0.000 0.443 193 I N -0.822 120.040 120.570 0.486 0.000 2.127 193 I HA -0.326 3.844 4.170 0.000 0.000 0.241 193 I C 2.196 178.548 176.117 0.391 0.000 1.075 193 I CA 1.856 63.471 61.300 0.526 0.000 1.334 193 I CB -0.506 37.704 38.000 0.350 0.000 1.040 193 I HN 0.373 nan 8.210 nan 0.000 0.405 194 D N 0.345 120.909 120.400 0.273 0.000 2.263 194 D HA -0.192 4.448 4.640 0.000 0.000 0.208 194 D C 2.147 178.514 176.300 0.111 0.000 0.971 194 D CA 1.087 55.189 54.000 0.170 0.000 0.867 194 D CB 0.022 40.897 40.800 0.125 0.000 0.929 194 D HN 0.378 nan 8.370 nan 0.000 0.492 195 Q N -1.538 118.316 119.800 0.091 0.000 2.369 195 Q HA -0.030 4.310 4.340 0.000 0.000 0.206 195 Q C 1.297 177.191 176.000 -0.176 0.000 0.963 195 Q CA 0.538 56.299 55.803 -0.069 0.000 0.894 195 Q CB 0.083 28.739 28.738 -0.136 0.000 0.965 195 Q HN 0.369 nan 8.270 nan 0.000 0.475 196 F N -0.467 119.482 119.950 -0.002 0.000 2.317 196 F HA 0.012 4.539 4.527 0.000 0.000 0.290 196 F C 1.745 177.583 175.800 0.063 0.000 1.075 196 F CA 0.431 58.442 58.000 0.018 0.000 1.380 196 F CB 0.074 39.106 39.000 0.054 0.000 1.093 196 F HN -0.039 nan 8.300 nan 0.000 0.524 197 L N -0.160 121.216 121.223 0.256 0.000 1.961 197 L HA -0.155 4.186 4.340 0.000 0.000 0.210 197 L C 0.967 177.896 176.870 0.098 0.000 1.072 197 L CA 1.100 56.039 54.840 0.165 0.000 0.749 197 L CB -0.605 41.537 42.059 0.139 0.000 0.889 197 L HN -0.138 nan 8.230 nan 0.000 0.432 198 K N 1.747 122.186 120.400 0.065 0.000 2.401 198 K HA -0.035 4.286 4.320 0.000 0.000 0.278 198 K C 0.349 176.959 176.600 0.017 0.000 1.018 198 K CA 0.124 56.432 56.287 0.035 0.000 0.981 198 K CB 0.660 33.170 32.500 0.017 0.000 0.933 198 K HN 0.235 nan 8.250 nan 0.000 0.477 199 D N 1.411 121.822 120.400 0.019 0.000 2.349 199 D HA -0.030 4.610 4.640 0.000 0.000 0.215 199 D C 1.230 177.528 176.300 -0.002 0.000 1.016 199 D CA 0.281 54.288 54.000 0.011 0.000 0.870 199 D CB -0.101 40.711 40.800 0.020 0.000 0.917 199 D HN 0.625 nan 8.370 nan 0.000 0.524 200 G N 0.242 109.040 108.800 -0.003 0.000 2.650 200 G HA2 0.067 4.027 3.960 0.000 0.000 0.214 200 G HA3 0.067 4.027 3.960 0.000 0.000 0.214 200 G C 1.476 176.358 174.900 -0.029 0.000 1.136 200 G CA 0.229 45.325 45.100 -0.008 0.000 0.789 200 G HN 0.352 nan 8.290 nan 0.000 0.536 201 I N -0.788 119.753 120.570 -0.048 0.000 3.570 201 I HA 0.125 4.295 4.170 0.000 0.000 0.270 201 I C 0.511 176.561 176.117 -0.111 0.000 1.162 201 I CA -0.290 60.958 61.300 -0.086 0.000 1.413 201 I CB 0.112 38.045 38.000 -0.112 0.000 1.437 201 I HN -0.086 nan 8.210 nan 0.000 0.457 202 N N 2.932 121.566 118.700 -0.109 0.000 2.406 202 N HA -0.051 4.689 4.740 0.000 0.000 0.269 202 N C -0.475 174.996 175.510 -0.066 0.000 1.210 202 N CA 0.322 53.297 53.050 -0.126 0.000 0.966 202 N CB 0.197 38.634 38.487 -0.082 0.000 1.293 202 N HN 0.286 nan 8.380 nan 0.000 0.491 203 D N 1.235 121.590 120.400 -0.075 0.000 2.424 203 D HA 0.085 4.725 4.640 0.000 0.000 0.220 203 D C 0.233 176.516 176.300 -0.028 0.000 1.150 203 D CA -0.248 53.728 54.000 -0.041 0.000 0.831 203 D CB -0.007 40.768 40.800 -0.042 0.000 0.981 203 D HN 0.275 nan 8.370 nan 0.000 0.500 204 R N -0.124 120.359 120.500 -0.029 0.000 2.734 204 R HA 0.326 4.666 4.340 0.000 0.000 0.266 204 R C 0.879 177.200 176.300 0.034 0.000 1.044 204 R CA 0.853 56.956 56.100 0.006 0.000 1.128 204 R CB 0.412 30.736 30.300 0.039 0.000 1.010 204 R HN 0.245 nan 8.270 nan 0.000 0.461 205 T N -3.563 111.017 114.554 0.042 0.000 3.111 205 T HA 0.040 4.390 4.350 0.000 0.000 0.284 205 T C 0.174 174.905 174.700 0.052 0.000 0.983 205 T CA -0.521 61.603 62.100 0.039 0.000 0.900 205 T CB -0.065 68.817 68.868 0.023 0.000 1.132 205 T HN 0.635 nan 8.240 nan 0.000 0.531 206 D N 1.662 122.114 120.400 0.087 0.000 2.475 206 D HA 0.028 4.668 4.640 0.000 0.000 0.286 206 D C 1.493 177.843 176.300 0.083 0.000 1.205 206 D CA -0.492 53.570 54.000 0.103 0.000 1.092 206 D CB 0.252 41.151 40.800 0.166 0.000 1.147 206 D HN 0.160 nan 8.370 nan 0.000 0.575 207 Q N -0.880 118.943 119.800 0.038 0.000 2.482 207 Q HA -0.099 4.241 4.340 0.000 0.000 0.209 207 Q C 0.184 176.032 176.000 -0.254 0.000 0.961 207 Q CA 0.807 56.529 55.803 -0.135 0.000 0.945 207 Q CB -0.554 28.038 28.738 -0.242 0.000 1.012 207 Q HN 0.605 nan 8.270 nan 0.000 0.515 208 Y N 0.004 120.360 120.300 0.094 0.000 2.584 208 Y HA 0.536 5.086 4.550 0.000 0.000 0.254 208 Y C 0.978 176.973 175.900 0.159 0.000 1.177 208 Y CA -0.103 58.091 58.100 0.157 0.000 1.216 208 Y CB 1.233 39.845 38.460 0.252 0.000 1.172 208 Y HN 0.181 nan 8.280 nan 0.000 0.529 209 G N -1.854 107.059 108.800 0.188 0.000 2.695 209 G HA2 0.523 4.483 3.960 0.000 0.000 0.290 209 G HA3 0.523 4.483 3.960 0.000 0.000 0.290 209 G C 0.169 175.109 174.900 0.067 0.000 1.410 209 G CA -0.185 44.986 45.100 0.119 0.000 0.844 209 G HN 0.324 nan 8.290 nan 0.000 0.478 210 G N -0.104 108.726 108.800 0.049 0.000 3.662 210 G HA2 0.048 4.008 3.960 0.000 0.000 0.251 210 G HA3 0.048 4.008 3.960 0.000 0.000 0.251 210 G C 1.021 175.940 174.900 0.031 0.000 1.815 210 G CA 0.754 45.873 45.100 0.033 0.000 1.373 210 G HN 2.303 nan 8.290 nan 0.000 0.571 211 S N 1.244 116.961 115.700 0.028 0.000 2.614 211 S HA 0.610 5.080 4.470 0.000 0.000 0.265 211 S C 1.696 176.318 174.600 0.037 0.000 1.303 211 S CA 0.092 58.308 58.200 0.026 0.000 1.000 211 S CB 1.155 64.364 63.200 0.016 0.000 0.935 211 S HN 0.839 nan 8.310 nan 0.000 0.551 212 I N 1.110 121.702 120.570 0.036 0.000 2.286 212 I HA -0.142 4.028 4.170 0.000 0.000 0.248 212 I C 2.836 178.981 176.117 0.046 0.000 1.115 212 I CA 1.367 62.694 61.300 0.045 0.000 1.392 212 I CB -1.129 36.895 38.000 0.039 0.000 1.065 212 I HN 0.821 nan 8.210 nan 0.000 0.418 213 A N 1.578 124.417 122.820 0.031 0.000 1.883 213 A HA -0.264 4.056 4.320 0.000 0.000 0.217 213 A C 2.075 179.672 177.584 0.021 0.000 1.186 213 A CA 2.402 54.452 52.037 0.021 0.000 0.624 213 A CB -1.151 17.852 19.000 0.006 0.000 0.822 213 A HN 0.505 nan 8.150 nan 0.000 0.444 214 N N -0.919 117.793 118.700 0.021 0.000 2.149 214 N HA -0.159 4.581 4.740 0.000 0.000 0.188 214 N C 1.924 177.498 175.510 0.107 0.000 1.019 214 N CA 1.277 54.341 53.050 0.022 0.000 0.857 214 N CB -0.162 38.340 38.487 0.026 0.000 0.997 214 N HN 0.455 nan 8.380 nan 0.000 0.426 215 R N -0.237 120.340 120.500 0.128 0.000 2.189 215 R HA 0.074 4.414 4.340 0.000 0.000 0.218 215 R C 1.530 177.954 176.300 0.206 0.000 1.074 215 R CA 0.650 56.868 56.100 0.196 0.000 0.991 215 R CB -0.113 30.273 30.300 0.142 0.000 0.883 215 R HN 0.334 nan 8.270 nan 0.000 0.457 216 C N -0.214 119.163 119.300 0.129 0.000 2.539 216 C HA 0.115 4.576 4.460 0.000 0.000 0.268 216 C C 2.431 177.470 174.990 0.082 0.000 1.395 216 C CA -0.278 58.798 59.018 0.098 0.000 1.757 216 C CB -0.815 26.958 27.740 0.055 0.000 1.851 216 C HN 0.449 nan 8.230 nan 0.000 0.545 217 R N 0.462 121.019 120.500 0.095 0.000 2.103 217 R HA -0.199 4.142 4.340 0.000 0.000 0.242 217 R C 2.041 178.411 176.300 0.116 0.000 1.142 217 R CA 1.876 58.006 56.100 0.050 0.000 0.960 217 R CB -0.491 29.760 30.300 -0.082 0.000 0.858 217 R HN 0.486 nan 8.270 nan 0.000 0.439 218 F N 0.992 120.952 119.950 0.016 0.000 2.102 218 F HA -0.189 4.338 4.527 0.000 0.000 0.298 218 F C 1.913 177.600 175.800 -0.187 0.000 1.105 218 F CA 1.396 59.279 58.000 -0.194 0.000 1.239 218 F CB -0.591 37.966 39.000 -0.738 0.000 0.991 218 F HN 0.096 nan 8.300 nan 0.000 0.474 219 L N 1.075 122.194 121.223 -0.173 0.000 2.012 219 L HA -0.213 4.127 4.340 0.000 0.000 0.210 219 L C 2.440 179.161 176.870 -0.250 0.000 1.073 219 L CA 2.311 57.003 54.840 -0.247 0.000 0.748 219 L CB -1.145 40.876 42.059 -0.063 0.000 0.891 219 L HN 0.241 nan 8.230 nan 0.000 0.431 220 K N -0.913 119.401 120.400 -0.143 0.000 2.020 220 K HA -0.262 4.059 4.320 0.000 0.000 0.212 220 K C 2.128 178.634 176.600 -0.158 0.000 1.050 220 K CA 2.215 58.433 56.287 -0.115 0.000 0.929 220 K CB -0.247 32.216 32.500 -0.062 0.000 0.714 220 K HN 0.546 nan 8.250 nan 0.000 0.443 221 Q N -0.101 119.590 119.800 -0.183 0.000 2.061 221 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 221 Q C 2.184 178.020 176.000 -0.274 0.000 0.984 221 Q CA 1.866 57.559 55.803 -0.185 0.000 0.846 221 Q CB -0.093 28.563 28.738 -0.137 0.000 0.902 221 Q HN 0.181 nan 8.270 nan 0.000 0.421 222 V N 0.288 119.915 119.914 -0.477 0.000 2.261 222 V HA -0.251 3.870 4.120 0.000 0.000 0.246 222 V C 2.292 178.171 176.094 -0.359 0.000 1.047 222 V CA 1.587 63.544 62.300 -0.572 0.000 1.015 222 V CB -0.567 30.662 31.823 -0.991 0.000 0.642 222 V HN 0.190 nan 8.190 nan 0.000 0.446 223 V N -0.314 119.424 119.914 -0.294 0.000 2.255 223 V HA -0.316 3.804 4.120 0.000 0.000 0.247 223 V C 2.414 178.430 176.094 -0.130 0.000 1.051 223 V CA 2.312 64.502 62.300 -0.183 0.000 1.018 223 V CB -0.715 31.023 31.823 -0.143 0.000 0.641 223 V HN 0.583 nan 8.190 nan 0.000 0.445 224 E N 0.121 120.249 120.200 -0.120 0.000 2.070 224 E HA -0.226 4.124 4.350 0.000 0.000 0.197 224 E C 2.287 178.844 176.600 -0.073 0.000 1.004 224 E CA 1.546 57.896 56.400 -0.082 0.000 0.805 224 E CB -0.574 29.083 29.700 -0.072 0.000 0.744 224 E HN 0.651 nan 8.360 nan 0.000 0.451 225 G N 0.198 108.945 108.800 -0.089 0.000 2.404 225 G HA2 -0.230 3.730 3.960 0.000 0.000 0.215 225 G HA3 -0.230 3.730 3.960 0.000 0.000 0.215 225 G C 1.706 176.579 174.900 -0.045 0.000 1.174 225 G CA 0.775 45.839 45.100 -0.059 0.000 0.780 225 G HN 0.156 nan 8.290 nan 0.000 0.537 226 V N 0.466 120.344 119.914 -0.061 0.000 2.343 226 V HA -0.166 3.954 4.120 0.000 0.000 0.247 226 V C 3.056 179.123 176.094 -0.045 0.000 1.051 226 V CA 1.458 63.732 62.300 -0.044 0.000 1.036 226 V CB -0.295 31.496 31.823 -0.054 0.000 0.654 226 V HN 0.238 nan 8.190 nan 0.000 0.451 227 V N -0.370 119.513 119.914 -0.053 0.000 2.287 227 V HA -0.276 3.844 4.120 0.000 0.000 0.248 227 V C 2.587 178.663 176.094 -0.031 0.000 1.053 227 V CA 2.406 64.682 62.300 -0.041 0.000 1.027 227 V CB -0.776 31.023 31.823 -0.040 0.000 0.646 227 V HN 0.554 nan 8.190 nan 0.000 0.447 228 S N -0.170 115.512 115.700 -0.030 0.000 2.387 228 S HA -0.246 4.224 4.470 0.000 0.000 0.230 228 S C 2.117 176.707 174.600 -0.018 0.000 1.035 228 S CA 1.637 59.823 58.200 -0.022 0.000 1.014 228 S CB -0.439 62.748 63.200 -0.021 0.000 0.836 228 S HN 0.685 nan 8.310 nan 0.000 0.466 229 A N 1.029 123.838 122.820 -0.018 0.000 1.898 229 A HA 0.140 4.460 4.320 0.000 0.000 0.214 229 A C 1.963 179.538 177.584 -0.016 0.000 1.183 229 A CA 1.293 53.322 52.037 -0.013 0.000 0.622 229 A CB -0.356 18.639 19.000 -0.008 0.000 0.824 229 A HN 0.676 nan 8.150 nan 0.000 0.444 230 I N -5.762 114.794 120.570 -0.024 0.000 4.439 230 I HA 0.560 4.730 4.170 0.000 0.000 0.331 230 I C 0.694 176.796 176.117 -0.025 0.000 1.345 230 I CA 0.159 61.443 61.300 -0.027 0.000 1.193 230 I CB 0.443 38.416 38.000 -0.045 0.000 1.221 230 I HN 0.473 nan 8.210 nan 0.000 0.429 231 G N 1.540 110.325 108.800 -0.024 0.000 2.719 231 G HA2 0.013 3.973 3.960 0.000 0.000 0.686 231 G HA3 0.013 3.973 3.960 0.000 0.000 0.686 231 G C 0.461 175.352 174.900 -0.014 0.000 1.201 231 G CA -0.288 44.800 45.100 -0.019 0.000 0.768 231 G HN 0.571 nan 8.290 nan 0.000 0.629 232 A N 1.293 124.108 122.820 -0.008 0.000 1.902 232 A HA 0.126 4.446 4.320 0.000 0.000 0.217 232 A C 2.825 180.428 177.584 0.032 0.000 1.181 232 A CA 3.014 55.053 52.037 0.003 0.000 0.623 232 A CB -0.817 18.186 19.000 0.005 0.000 0.818 232 A HN 2.440 nan 8.150 nan 0.000 0.443 233 S N -0.587 115.135 115.700 0.037 0.000 2.537 233 S HA -0.069 4.401 4.470 0.000 0.000 0.240 233 S C 1.327 176.049 174.600 0.203 0.000 0.981 233 S CA 1.231 59.481 58.200 0.083 0.000 0.948 233 S CB -0.176 63.026 63.200 0.003 0.000 0.759 233 S HN 0.527 nan 8.310 nan 0.000 0.531 234 K N 0.793 121.266 120.400 0.122 0.000 2.358 234 K HA 0.314 4.634 4.320 0.000 0.000 0.197 234 K C -0.381 176.173 176.600 -0.077 0.000 1.025 234 K CA 0.081 56.410 56.287 0.069 0.000 1.104 234 K CB 0.836 33.316 32.500 -0.034 0.000 0.855 234 K HN 0.311 nan 8.250 nan 0.000 0.531 235 V N 0.798 120.735 119.914 0.039 0.000 2.448 235 V HA 0.518 4.638 4.120 0.000 0.000 0.295 235 V C 0.300 176.363 176.094 -0.052 0.000 1.025 235 V CA -1.030 61.256 62.300 -0.024 0.000 0.859 235 V CB 1.649 33.437 31.823 -0.058 0.000 0.988 235 V HN 0.209 nan 8.190 nan 0.000 0.431 236 G N 2.695 111.399 108.800 -0.160 0.000 2.473 236 G HA2 0.695 4.655 3.960 0.000 0.000 0.321 236 G HA3 0.695 4.655 3.960 0.000 0.000 0.321 236 G C -1.467 173.194 174.900 -0.399 0.000 1.200 236 G CA -0.663 43.981 45.100 -0.760 0.000 0.963 236 G HN 0.551 nan 8.290 nan 0.000 0.483 237 V N 0.974 120.663 119.914 -0.374 0.000 2.525 237 V HA 0.516 4.636 4.120 0.000 0.000 0.299 237 V C -0.075 175.978 176.094 -0.068 0.000 1.034 237 V CA -0.828 61.377 62.300 -0.157 0.000 0.863 237 V CB 1.664 33.393 31.823 -0.157 0.000 0.999 237 V HN 0.782 nan 8.190 nan 0.000 0.423 238 R N 3.641 124.116 120.500 -0.042 0.000 2.338 238 R HA 0.820 5.161 4.340 0.000 0.000 0.317 238 R C -0.986 175.219 176.300 -0.157 0.000 0.968 238 R CA -0.337 55.688 56.100 -0.126 0.000 0.849 238 R CB 1.739 31.903 30.300 -0.227 0.000 1.128 238 R HN 0.686 nan 8.270 nan 0.000 0.448 239 V N 0.454 120.256 119.914 -0.188 0.000 3.078 239 V HA 0.702 4.822 4.120 0.000 0.000 0.311 239 V C -0.673 175.324 176.094 -0.162 0.000 1.138 239 V CA -0.755 61.464 62.300 -0.134 0.000 1.007 239 V CB 2.234 34.019 31.823 -0.063 0.000 1.045 239 V HN 0.815 nan 8.190 nan 0.000 0.432 240 S N 0.555 116.189 115.700 -0.110 0.000 2.204 240 S HA 0.490 4.960 4.470 0.000 0.000 0.147 240 S C -1.848 172.761 174.600 0.015 0.000 1.711 240 S CA -0.772 57.394 58.200 -0.057 0.000 1.274 240 S CB 1.101 64.255 63.200 -0.076 0.000 1.257 240 S HN 0.727 nan 8.310 nan 0.000 0.404 241 P HA -0.010 nan 4.420 nan 0.000 0.221 241 P C 0.983 178.318 177.300 0.058 0.000 1.145 241 P CA 1.252 64.379 63.100 0.046 0.000 0.795 241 P CB 0.037 31.768 31.700 0.051 0.000 0.775 242 A N -1.351 121.509 122.820 0.068 0.000 2.470 242 A HA 0.307 4.627 4.320 0.000 0.000 0.251 242 A C 0.860 178.502 177.584 0.097 0.000 1.245 242 A CA -0.256 51.828 52.037 0.079 0.000 0.932 242 A CB -0.283 18.766 19.000 0.081 0.000 1.037 242 A HN 0.086 nan 8.150 nan 0.000 0.522 243 I N 1.341 121.975 120.570 0.107 0.000 2.321 243 I HA 0.168 4.339 4.170 0.000 0.000 0.291 243 I C 0.133 176.333 176.117 0.137 0.000 0.998 243 I CA -0.536 60.850 61.300 0.144 0.000 1.227 243 I CB 1.726 39.843 38.000 0.196 0.000 1.368 243 I HN 0.317 nan 8.210 nan 0.000 0.466 244 D N 4.377 124.868 120.400 0.151 0.000 2.342 244 D HA -0.082 4.558 4.640 0.000 0.000 0.221 244 D C 0.815 177.178 176.300 0.105 0.000 1.101 244 D CA -0.182 53.893 54.000 0.125 0.000 0.837 244 D CB -0.166 40.718 40.800 0.140 0.000 0.938 244 D HN 0.418 nan 8.370 nan 0.000 0.508 245 H N 2.013 121.072 119.070 -0.019 0.000 3.195 245 H HA -0.116 4.440 4.556 0.000 0.000 0.302 245 H C 0.934 175.868 175.328 -0.655 0.000 0.950 245 H CA 0.791 56.654 56.048 -0.309 0.000 1.398 245 H CB 0.326 29.968 29.762 -0.200 0.000 1.377 245 H HN 0.208 nan 8.280 nan 0.000 0.572 246 L N 4.929 125.005 121.223 -1.912 0.000 3.898 246 L HA -0.311 4.029 4.340 0.000 0.000 0.407 246 L C 0.158 176.587 176.870 -0.735 0.000 1.207 246 L CA 1.009 54.802 54.840 -1.745 0.000 0.931 246 L CB -1.312 39.965 42.059 -1.302 0.000 2.014 246 L HN 0.887 nan 8.230 nan 0.000 0.858 247 D N -2.146 118.080 120.400 -0.291 0.000 3.091 247 D HA -0.139 4.501 4.640 0.000 0.000 0.216 247 D C 0.623 176.878 176.300 -0.075 0.000 1.129 247 D CA 1.291 55.267 54.000 -0.040 0.000 0.913 247 D CB -0.586 40.196 40.800 -0.030 0.000 1.101 247 D HN 0.661 nan 8.370 nan 0.000 0.426 248 A N 0.663 123.424 122.820 -0.097 0.000 3.016 248 A HA 0.543 4.864 4.320 0.000 0.000 0.303 248 A C 0.392 177.980 177.584 0.005 0.000 1.507 248 A CA -0.037 51.966 52.037 -0.058 0.000 1.196 248 A CB 0.274 19.229 19.000 -0.076 0.000 1.169 248 A HN 0.059 nan 8.150 nan 0.000 0.544 249 T N 1.150 115.714 114.554 0.016 0.000 2.794 249 T HA 0.362 4.712 4.350 0.000 0.000 0.280 249 T C -0.745 173.972 174.700 0.028 0.000 0.987 249 T CA -0.445 61.676 62.100 0.036 0.000 0.993 249 T CB 1.499 70.395 68.868 0.046 0.000 0.939 249 T HN 0.585 nan 8.240 nan 0.000 0.449 250 D N 1.155 121.576 120.400 0.036 0.000 2.185 250 D HA 0.205 4.846 4.640 0.000 0.000 0.247 250 D C 1.233 177.553 176.300 0.034 0.000 1.027 250 D CA -0.434 53.587 54.000 0.034 0.000 0.861 250 D CB 1.903 42.727 40.800 0.039 0.000 1.202 250 D HN 0.519 nan 8.370 nan 0.000 0.453 251 S N 2.175 117.893 115.700 0.029 0.000 2.447 251 S HA -0.136 4.334 4.470 0.000 0.000 0.233 251 S C 0.615 175.233 174.600 0.029 0.000 1.006 251 S CA 0.558 58.775 58.200 0.028 0.000 0.957 251 S CB 0.208 63.422 63.200 0.023 0.000 0.773 251 S HN 0.459 nan 8.310 nan 0.000 0.507 252 D N 1.309 121.728 120.400 0.032 0.000 2.468 252 D HA 0.425 5.065 4.640 0.000 0.000 0.272 252 D C -2.273 174.050 176.300 0.038 0.000 1.221 252 D CA -2.355 51.665 54.000 0.033 0.000 0.860 252 D CB 1.481 42.298 40.800 0.029 0.000 1.190 252 D HN -0.044 nan 8.370 nan 0.000 0.509 253 P HA -0.177 nan 4.420 nan 0.000 0.215 253 P C 1.706 179.035 177.300 0.049 0.000 1.163 253 P CA 0.507 63.636 63.100 0.048 0.000 0.894 253 P CB 0.346 32.078 31.700 0.052 0.000 0.791 254 L N 0.140 121.391 121.223 0.046 0.000 2.012 254 L HA -0.194 4.146 4.340 0.000 0.000 0.210 254 L C 2.322 179.219 176.870 0.045 0.000 1.073 254 L CA 2.693 57.560 54.840 0.046 0.000 0.748 254 L CB -1.692 40.390 42.059 0.038 0.000 0.891 254 L HN 0.038 nan 8.230 nan 0.000 0.431 255 S N -1.086 114.638 115.700 0.040 0.000 2.402 255 S HA -0.176 4.294 4.470 0.000 0.000 0.229 255 S C 2.053 176.679 174.600 0.043 0.000 1.021 255 S CA 1.097 59.320 58.200 0.038 0.000 0.974 255 S CB -1.028 62.191 63.200 0.033 0.000 0.800 255 S HN 0.419 nan 8.310 nan 0.000 0.484 256 L N 2.668 123.918 121.223 0.045 0.000 1.994 256 L HA 0.169 4.509 4.340 0.000 0.000 0.208 256 L C 2.541 179.442 176.870 0.052 0.000 1.071 256 L CA 2.202 57.072 54.840 0.049 0.000 0.745 256 L CB -1.425 40.665 42.059 0.050 0.000 0.892 256 L HN 0.375 nan 8.230 nan 0.000 0.431 257 G N -0.450 108.383 108.800 0.056 0.000 2.442 257 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 257 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 257 G C 1.612 176.555 174.900 0.070 0.000 1.141 257 G CA 1.186 46.324 45.100 0.064 0.000 0.763 257 G HN 0.446 nan 8.290 nan 0.000 0.554 258 L N 0.480 121.742 121.223 0.065 0.000 2.093 258 L HA 0.002 4.342 4.340 0.000 0.000 0.208 258 L C 3.392 180.298 176.870 0.060 0.000 1.085 258 L CA 0.850 55.729 54.840 0.065 0.000 0.755 258 L CB -0.367 41.723 42.059 0.051 0.000 0.904 258 L HN 0.308 nan 8.230 nan 0.000 0.435 259 A N -0.364 122.486 122.820 0.051 0.000 1.933 259 A HA -0.139 4.181 4.320 0.000 0.000 0.218 259 A C 2.325 179.937 177.584 0.048 0.000 1.175 259 A CA 1.654 53.719 52.037 0.046 0.000 0.628 259 A CB -0.688 18.338 19.000 0.043 0.000 0.814 259 A HN 0.200 nan 8.150 nan 0.000 0.444 260 V N -0.659 119.285 119.914 0.050 0.000 2.307 260 V HA -0.196 3.924 4.120 0.000 0.000 0.245 260 V C 2.570 178.696 176.094 0.055 0.000 1.045 260 V CA 1.821 64.145 62.300 0.041 0.000 1.024 260 V CB -0.645 31.196 31.823 0.029 0.000 0.651 260 V HN 0.362 nan 8.190 nan 0.000 0.449 261 V N 0.960 120.924 119.914 0.082 0.000 2.287 261 V HA -0.226 3.895 4.120 0.000 0.000 0.248 261 V C 2.646 178.823 176.094 0.139 0.000 1.053 261 V CA 2.379 64.767 62.300 0.146 0.000 1.027 261 V CB -1.383 30.546 31.823 0.178 0.000 0.646 261 V HN 0.619 nan 8.190 nan 0.000 0.447 262 G N -0.895 107.960 108.800 0.091 0.000 2.422 262 G HA2 -0.311 3.649 3.960 0.000 0.000 0.218 262 G HA3 -0.311 3.649 3.960 0.000 0.000 0.218 262 G C 1.592 176.524 174.900 0.055 0.000 1.146 262 G CA 1.136 46.276 45.100 0.066 0.000 0.769 262 G HN 0.368 nan 8.290 nan 0.000 0.547 263 M N 0.276 119.905 119.600 0.048 0.000 2.086 263 M HA 0.083 4.564 4.480 0.000 0.000 0.261 263 M C 2.469 178.792 176.300 0.039 0.000 1.067 263 M CA 1.342 56.661 55.300 0.032 0.000 1.116 263 M CB -0.629 31.983 32.600 0.020 0.000 1.348 263 M HN 0.242 nan 8.290 nan 0.000 0.407 264 L N 0.322 121.584 121.223 0.066 0.000 2.093 264 L HA -0.226 4.114 4.340 0.000 0.000 0.208 264 L C 2.160 179.103 176.870 0.122 0.000 1.085 264 L CA 0.926 55.822 54.840 0.092 0.000 0.755 264 L CB -0.870 41.261 42.059 0.120 0.000 0.904 264 L HN 0.332 nan 8.230 nan 0.000 0.435 265 N N 0.176 118.953 118.700 0.129 0.000 2.188 265 N HA -0.187 4.553 4.740 0.000 0.000 0.184 265 N C 1.755 177.284 175.510 0.032 0.000 1.018 265 N CA 1.107 54.201 53.050 0.074 0.000 0.858 265 N CB -0.064 38.457 38.487 0.057 0.000 0.989 265 N HN 0.252 nan 8.380 nan 0.000 0.426 266 K N 0.617 121.035 120.400 0.030 0.000 2.097 266 K HA -0.009 4.311 4.320 0.000 0.000 0.205 266 K C 2.038 178.643 176.600 0.009 0.000 1.050 266 K CA 0.511 56.806 56.287 0.013 0.000 0.938 266 K CB -0.113 32.394 32.500 0.011 0.000 0.718 266 K HN 0.080 nan 8.250 nan 0.000 0.442 267 L N 1.094 122.326 121.223 0.015 0.000 2.093 267 L HA -0.210 4.130 4.340 0.000 0.000 0.208 267 L C 2.225 179.099 176.870 0.007 0.000 1.085 267 L CA 1.406 56.249 54.840 0.006 0.000 0.755 267 L CB -0.053 42.008 42.059 0.004 0.000 0.904 267 L HN 0.265 nan 8.230 nan 0.000 0.435 268 Q N -0.966 118.845 119.800 0.019 0.000 2.167 268 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 268 Q C 2.068 178.065 176.000 -0.005 0.000 0.970 268 Q CA 1.119 56.928 55.803 0.010 0.000 0.855 268 Q CB -0.268 28.479 28.738 0.015 0.000 0.911 268 Q HN 0.684 nan 8.270 nan 0.000 0.438 269 G N 0.268 109.064 108.800 -0.006 0.000 2.434 269 G HA2 -0.206 3.754 3.960 0.000 0.000 0.214 269 G HA3 -0.206 3.754 3.960 0.000 0.000 0.214 269 G C 1.482 176.375 174.900 -0.011 0.000 1.202 269 G CA 0.624 45.718 45.100 -0.011 0.000 0.788 269 G HN 0.197 nan 8.290 nan 0.000 0.539 270 V N 1.302 121.211 119.914 -0.009 0.000 2.380 270 V HA -0.241 3.879 4.120 0.000 0.000 0.251 270 V C 2.599 178.686 176.094 -0.012 0.000 1.063 270 V CA 2.305 64.598 62.300 -0.011 0.000 1.055 270 V CB -0.528 31.289 31.823 -0.011 0.000 0.657 270 V HN 0.427 nan 8.190 nan 0.000 0.455 271 N N -0.471 118.222 118.700 -0.011 0.000 2.173 271 N HA 0.044 4.784 4.740 0.000 0.000 0.184 271 N C 1.315 176.817 175.510 -0.014 0.000 1.025 271 N CA 1.498 54.540 53.050 -0.013 0.000 0.852 271 N CB 0.151 38.631 38.487 -0.011 0.000 0.998 271 N HN 0.504 nan 8.380 nan 0.000 0.427 272 G N -1.266 107.525 108.800 -0.014 0.000 2.131 272 G HA2 -0.182 3.778 3.960 0.000 0.000 0.223 272 G HA3 -0.182 3.778 3.960 0.000 0.000 0.223 272 G C -0.190 174.699 174.900 -0.019 0.000 0.990 272 G CA 0.393 45.483 45.100 -0.017 0.000 0.671 272 G HN 0.604 nan 8.290 nan 0.000 0.521 273 S N -0.878 114.813 115.700 -0.016 0.000 2.533 273 S HA 0.641 5.112 4.470 0.000 0.000 0.271 273 S C -0.400 174.198 174.600 -0.004 0.000 1.143 273 S CA -0.629 57.563 58.200 -0.014 0.000 0.891 273 S CB 1.189 64.380 63.200 -0.015 0.000 1.105 273 S HN 0.399 nan 8.310 nan 0.000 0.468 274 K N 2.950 123.350 120.400 -0.001 0.000 2.205 274 K HA 0.432 4.752 4.320 0.000 0.000 0.279 274 K C -0.239 176.394 176.600 0.055 0.000 1.027 274 K CA -0.456 55.843 56.287 0.021 0.000 0.932 274 K CB 0.676 33.181 32.500 0.007 0.000 1.032 274 K HN 0.558 nan 8.250 nan 0.000 0.466 275 L N 1.969 123.249 121.223 0.094 0.000 2.482 275 L HA -0.053 4.287 4.340 0.000 0.000 0.273 275 L C 1.701 178.640 176.870 0.116 0.000 1.228 275 L CA 0.002 54.895 54.840 0.087 0.000 0.827 275 L CB 0.468 42.574 42.059 0.077 0.000 1.099 275 L HN 0.863 nan 8.230 nan 0.000 0.494 276 A N 2.566 125.444 122.820 0.096 0.000 1.940 276 A HA -0.107 4.213 4.320 0.000 0.000 0.219 276 A C 0.330 178.033 177.584 0.198 0.000 1.176 276 A CA 1.874 54.014 52.037 0.171 0.000 0.631 276 A CB -0.402 18.780 19.000 0.304 0.000 0.814 276 A HN 0.782 nan 8.150 nan 0.000 0.446 277 Y N -5.502 114.832 120.300 0.056 0.000 2.765 277 Y HA 0.574 5.125 4.550 0.000 0.000 0.350 277 Y C -1.440 174.389 175.900 -0.119 0.000 1.196 277 Y CA -2.037 56.059 58.100 -0.006 0.000 1.119 277 Y CB 0.221 38.575 38.460 -0.176 0.000 1.368 277 Y HN 0.171 nan 8.280 nan 0.000 0.463 278 L N 2.790 123.945 121.223 -0.112 0.000 2.317 278 L HA 0.585 4.925 4.340 0.000 0.000 0.281 278 L C -1.196 175.555 176.870 -0.198 0.000 1.024 278 L CA -0.324 54.300 54.840 -0.360 0.000 0.810 278 L CB 1.326 42.825 42.059 -0.932 0.000 1.240 278 L HN 0.903 nan 8.230 nan 0.000 0.427 279 H N 4.648 123.576 119.070 -0.237 0.000 2.860 279 H HA 0.611 5.167 4.556 0.000 0.000 0.312 279 H C -1.694 173.445 175.328 -0.315 0.000 0.995 279 H CA -0.861 55.033 56.048 -0.257 0.000 1.311 279 H CB 1.412 31.199 29.762 0.043 0.000 1.478 279 H HN 0.515 nan 8.280 nan 0.000 0.508 280 V N 4.933 124.621 119.914 -0.376 0.000 2.417 280 V HA 0.235 4.355 4.120 0.000 0.000 0.291 280 V C 0.188 176.158 176.094 -0.206 0.000 1.024 280 V CA -0.728 61.406 62.300 -0.277 0.000 0.861 280 V CB 1.698 33.434 31.823 -0.144 0.000 0.985 280 V HN 0.780 nan 8.190 nan 0.000 0.436 281 T N 5.089 119.536 114.554 -0.178 0.000 2.799 281 T HA 0.535 4.885 4.350 0.000 0.000 0.286 281 T C -0.276 174.454 174.700 0.050 0.000 0.973 281 T CA -0.614 61.457 62.100 -0.049 0.000 1.035 281 T CB 1.145 70.031 68.868 0.030 0.000 0.932 281 T HN 0.841 nan 8.240 nan 0.000 0.469 282 Q N 2.624 122.484 119.800 0.101 0.000 2.306 282 Q HA 0.643 4.983 4.340 0.000 0.000 0.265 282 Q C -2.844 173.208 176.000 0.088 0.000 1.022 282 Q CA -2.415 53.451 55.803 0.105 0.000 0.853 282 Q CB 1.316 30.129 28.738 0.125 0.000 1.327 282 Q HN 0.263 nan 8.270 nan 0.000 0.449 283 P HA 0.230 nan 4.420 nan 0.000 0.276 283 P C -0.985 176.350 177.300 0.058 0.000 1.244 283 P CA -0.480 62.674 63.100 0.091 0.000 0.801 283 P CB 0.827 32.596 31.700 0.116 0.000 1.006 284 R N 1.491 122.018 120.500 0.046 0.000 2.532 284 R HA 0.297 4.638 4.340 0.000 0.000 0.297 284 R C -0.402 175.913 176.300 0.024 0.000 0.984 284 R CA -0.713 55.367 56.100 -0.032 0.000 0.884 284 R CB 1.186 31.435 30.300 -0.086 0.000 1.182 284 R HN 0.598 nan 8.270 nan 0.000 0.442 285 Y N -0.570 119.736 120.300 0.010 0.000 2.301 285 Y HA 0.354 4.905 4.550 0.000 0.000 0.325 285 Y C 0.167 176.074 175.900 0.012 0.000 1.203 285 Y CA -0.711 57.395 58.100 0.010 0.000 1.255 285 Y CB 0.712 39.159 38.460 -0.021 0.000 1.232 285 Y HN 0.447 nan 8.280 nan 0.000 0.501 286 H N 3.083 122.197 119.070 0.073 0.000 2.652 286 H HA 0.572 5.129 4.556 0.000 0.000 0.298 286 H C -0.549 174.729 175.328 -0.083 0.000 1.076 286 H CA -0.308 55.712 56.048 -0.048 0.000 1.360 286 H CB 0.893 30.621 29.762 -0.058 0.000 1.421 286 H HN 1.051 nan 8.280 nan 0.000 0.464 287 A N 4.753 127.333 122.820 -0.400 0.000 2.257 287 A HA 0.418 4.738 4.320 0.000 0.000 0.290 287 A C -1.131 176.090 177.584 -0.604 0.000 1.201 287 A CA -0.279 51.563 52.037 -0.325 0.000 0.863 287 A CB 0.473 19.448 19.000 -0.042 0.000 1.256 287 A HN 0.695 nan 8.150 nan 0.000 0.506 301 E N 0.777 121.000 120.200 0.039 0.000 2.153 301 E HA -0.180 4.170 4.350 0.000 0.000 0.194 301 E C 1.156 177.789 176.600 0.055 0.000 0.988 301 E CA 1.663 58.086 56.400 0.038 0.000 0.811 301 E CB 0.080 29.795 29.700 0.025 0.000 0.746 301 E HN 0.471 nan 8.360 nan 0.000 0.466 302 E N 0.703 120.949 120.200 0.077 0.000 2.047 302 E HA -0.140 4.210 4.350 0.000 0.000 0.191 302 E C 2.152 178.792 176.600 0.066 0.000 0.987 302 E CA 0.904 57.354 56.400 0.084 0.000 0.799 302 E CB -0.093 29.673 29.700 0.111 0.000 0.752 302 E HN 0.227 nan 8.360 nan 0.000 0.449 303 A N 1.605 124.457 122.820 0.052 0.000 1.929 303 A HA -0.163 4.158 4.320 0.000 0.000 0.216 303 A C 1.968 179.575 177.584 0.038 0.000 1.176 303 A CA 1.189 53.251 52.037 0.042 0.000 0.628 303 A CB -0.190 18.826 19.000 0.026 0.000 0.816 303 A HN 0.015 nan 8.150 nan 0.000 0.444 304 K N -0.781 119.639 120.400 0.032 0.000 2.057 304 K HA -0.105 4.215 4.320 0.000 0.000 0.206 304 K C 1.961 178.575 176.600 0.022 0.000 1.050 304 K CA 1.352 57.651 56.287 0.021 0.000 0.935 304 K CB -0.389 32.122 32.500 0.019 0.000 0.715 304 K HN 0.416 nan 8.250 nan 0.000 0.439 305 L N 1.164 122.411 121.223 0.039 0.000 1.989 305 L HA -0.226 4.115 4.340 0.000 0.000 0.211 305 L C 2.091 178.995 176.870 0.057 0.000 1.071 305 L CA 1.833 56.703 54.840 0.049 0.000 0.749 305 L CB -0.437 41.660 42.059 0.064 0.000 0.890 305 L HN 0.163 nan 8.230 nan 0.000 0.431 306 M N -0.422 119.226 119.600 0.080 0.000 2.080 306 M HA -0.231 4.250 4.480 0.000 0.000 0.260 306 M C 2.395 178.665 176.300 -0.050 0.000 1.068 306 M CA 1.990 57.358 55.300 0.113 0.000 1.109 306 M CB -1.143 31.564 32.600 0.178 0.000 1.342 306 M HN 0.304 nan 8.290 nan 0.000 0.405 307 K N 0.371 120.738 120.400 -0.054 0.000 2.057 307 K HA -0.041 4.279 4.320 0.000 0.000 0.207 307 K C 1.977 178.495 176.600 -0.137 0.000 1.049 307 K CA 1.758 57.973 56.287 -0.120 0.000 0.931 307 K CB -0.238 32.230 32.500 -0.053 0.000 0.714 307 K HN 0.179 nan 8.250 nan 0.000 0.440 308 S N 0.576 116.236 115.700 -0.068 0.000 2.368 308 S HA -0.052 4.418 4.470 0.000 0.000 0.225 308 S C 1.742 176.314 174.600 -0.047 0.000 1.030 308 S CA 1.264 59.438 58.200 -0.042 0.000 0.999 308 S CB -0.274 62.923 63.200 -0.004 0.000 0.844 308 S HN 0.251 nan 8.310 nan 0.000 0.459 309 L N 1.287 122.484 121.223 -0.042 0.000 2.093 309 L HA -0.108 4.233 4.340 0.000 0.000 0.208 309 L C 2.684 179.503 176.870 -0.085 0.000 1.085 309 L CA 1.484 56.340 54.840 0.027 0.000 0.755 309 L CB -0.526 41.642 42.059 0.181 0.000 0.904 309 L HN 0.361 nan 8.230 nan 0.000 0.435 310 R N 0.408 120.563 120.500 -0.575 0.000 2.092 310 R HA -0.127 4.214 4.340 0.000 0.000 0.231 310 R C 2.119 178.281 176.300 -0.232 0.000 1.119 310 R CA 1.331 56.931 56.100 -0.835 0.000 0.970 310 R CB -0.423 29.049 30.300 -1.379 0.000 0.864 310 R HN 0.200 nan 8.270 nan 0.000 0.440 311 M N 0.670 120.166 119.600 -0.173 0.000 2.086 311 M HA -0.074 4.407 4.480 0.000 0.000 0.261 311 M C 2.520 178.807 176.300 -0.022 0.000 1.067 311 M CA 2.090 57.343 55.300 -0.077 0.000 1.116 311 M CB -0.371 32.191 32.600 -0.063 0.000 1.348 311 M HN 0.479 nan 8.290 nan 0.000 0.407 312 A N -0.812 122.015 122.820 0.011 0.000 1.968 312 A HA -0.135 4.185 4.320 0.000 0.000 0.217 312 A C 0.928 178.571 177.584 0.099 0.000 1.169 312 A CA 0.642 52.709 52.037 0.050 0.000 0.638 312 A CB -0.642 18.397 19.000 0.065 0.000 0.812 312 A HN 0.510 nan 8.150 nan 0.000 0.446 313 Y N 1.808 122.131 120.300 0.038 0.000 2.393 313 Y HA 0.229 4.780 4.550 0.000 0.000 0.338 313 Y C 0.359 176.303 175.900 0.073 0.000 1.029 313 Y CA -1.130 57.021 58.100 0.085 0.000 1.239 313 Y CB 0.014 38.583 38.460 0.182 0.000 1.170 313 Y HN 0.337 nan 8.280 nan 0.000 0.515 314 N N 5.314 123.650 118.700 -0.608 0.000 2.466 314 N HA 0.420 5.160 4.740 0.000 0.000 0.263 314 N C -0.029 174.940 175.510 -0.902 0.000 1.178 314 N CA 0.714 53.432 53.050 -0.553 0.000 0.983 314 N CB -0.283 38.027 38.487 -0.295 0.000 1.331 314 N HN 1.059 nan 8.380 nan 0.000 0.500 315 G N 1.373 109.808 108.800 -0.609 0.000 2.332 315 G HA2 -0.098 3.862 3.960 0.000 0.000 0.265 315 G HA3 -0.098 3.862 3.960 0.000 0.000 0.265 315 G C -1.219 173.808 174.900 0.212 0.000 1.329 315 G CA -0.817 44.141 45.100 -0.236 0.000 0.949 315 G HN 0.288 nan 8.290 nan 0.000 0.476 316 T N 0.915 115.727 114.554 0.430 0.000 2.794 316 T HA 0.510 4.860 4.350 0.000 0.000 0.296 316 T C -0.961 173.997 174.700 0.431 0.000 0.949 316 T CA 0.399 62.734 62.100 0.392 0.000 1.101 316 T CB 0.859 69.919 68.868 0.319 0.000 0.905 316 T HN 0.542 nan 8.240 nan 0.000 0.516 317 F N 4.141 124.159 119.950 0.113 0.000 2.402 317 F HA 0.561 5.088 4.527 0.000 0.000 0.355 317 F C -0.166 175.569 175.800 -0.109 0.000 1.123 317 F CA -1.066 56.961 58.000 0.044 0.000 1.021 317 F CB 1.146 40.194 39.000 0.080 0.000 1.160 317 F HN 0.386 nan 8.300 nan 0.000 0.451 318 M N 5.537 124.856 119.600 -0.469 0.000 2.101 318 M HA 0.390 4.870 4.480 0.000 0.000 0.340 318 M C -0.974 175.110 176.300 -0.360 0.000 1.057 318 M CA -0.105 54.929 55.300 -0.443 0.000 0.984 318 M CB 0.793 32.966 32.600 -0.712 0.000 1.560 318 M HN 0.530 nan 8.290 nan 0.000 0.435 319 S N 2.294 117.830 115.700 -0.273 0.000 2.585 319 S HA 0.657 5.127 4.470 0.000 0.000 0.277 319 S C -0.673 173.714 174.600 -0.355 0.000 1.241 319 S CA -0.607 57.458 58.200 -0.225 0.000 1.041 319 S CB 1.760 64.841 63.200 -0.197 0.000 0.987 319 S HN 0.745 nan 8.310 nan 0.000 0.512 320 S N 0.477 116.108 115.700 -0.115 0.000 2.547 320 S HA 0.740 5.211 4.470 0.000 0.000 0.270 320 S C -0.816 173.911 174.600 0.211 0.000 1.150 320 S CA 0.177 58.357 58.200 -0.033 0.000 0.850 320 S CB 1.350 64.528 63.200 -0.037 0.000 1.118 320 S HN 1.611 nan 8.310 nan 0.000 0.461 321 G N 1.147 110.089 108.800 0.237 0.000 3.199 321 G HA2 0.450 4.410 3.960 0.000 0.000 0.680 321 G HA3 0.450 4.410 3.960 0.000 0.000 0.680 321 G C 0.921 175.880 174.900 0.099 0.000 1.197 321 G CA 0.446 45.638 45.100 0.153 0.000 1.143 321 G HN 2.125 nan 8.290 nan 0.000 0.492 322 G N 0.251 109.088 108.800 0.061 0.000 2.168 322 G HA2 -0.182 3.778 3.960 0.000 0.000 0.263 322 G HA3 -0.182 3.778 3.960 0.000 0.000 0.263 322 G C 0.591 175.460 174.900 -0.052 0.000 0.977 322 G CA 0.710 45.803 45.100 -0.011 0.000 0.659 322 G HN 1.517 nan 8.290 nan 0.000 0.533 323 F N 1.817 121.732 119.950 -0.058 0.000 2.529 323 F HA 0.426 4.954 4.527 0.000 0.000 0.365 323 F C 1.146 177.048 175.800 0.169 0.000 1.102 323 F CA 0.391 58.356 58.000 -0.060 0.000 1.271 323 F CB 0.681 39.486 39.000 -0.324 0.000 1.120 323 F HN 0.482 nan 8.300 nan 0.000 0.579 324 N N 1.373 120.283 118.700 0.349 0.000 3.061 324 N HA 0.274 5.014 4.740 0.000 0.000 0.346 324 N C 0.655 176.273 175.510 0.180 0.000 1.392 324 N CA -0.745 52.507 53.050 0.336 0.000 0.762 324 N CB 0.332 38.894 38.487 0.125 0.000 1.367 324 N HN 0.428 nan 8.380 nan 0.000 0.607 325 K N -0.295 119.921 120.400 -0.307 0.000 1.985 325 K HA -0.164 4.157 4.320 0.000 0.000 0.210 325 K C 1.512 177.918 176.600 -0.322 0.000 1.047 325 K CA 1.376 57.174 56.287 -0.814 0.000 0.932 325 K CB -0.292 31.545 32.500 -1.105 0.000 0.716 325 K HN 0.660 nan 8.250 nan 0.000 0.439 326 E N 0.684 120.777 120.200 -0.179 0.000 2.085 326 E HA -0.200 4.151 4.350 0.000 0.000 0.194 326 E C 2.200 178.783 176.600 -0.029 0.000 0.994 326 E CA 1.226 57.571 56.400 -0.092 0.000 0.801 326 E CB -0.056 29.607 29.700 -0.062 0.000 0.743 326 E HN 0.359 nan 8.360 nan 0.000 0.453 327 L N -0.158 121.075 121.223 0.016 0.000 2.093 327 L HA -0.083 4.257 4.340 0.000 0.000 0.208 327 L C 2.649 179.679 176.870 0.266 0.000 1.085 327 L CA 1.149 56.035 54.840 0.076 0.000 0.755 327 L CB -0.544 41.481 42.059 -0.056 0.000 0.904 327 L HN 0.237 nan 8.230 nan 0.000 0.435 328 G N -0.541 108.440 108.800 0.301 0.000 2.408 328 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 328 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 328 G C 1.627 176.534 174.900 0.012 0.000 1.150 328 G CA 0.382 45.592 45.100 0.184 0.000 0.776 328 G HN 0.054 nan 8.290 nan 0.000 0.542 329 M N 0.296 119.861 119.600 -0.059 0.000 2.067 329 M HA -0.104 4.377 4.480 0.000 0.000 0.260 329 M C 2.522 178.801 176.300 -0.034 0.000 1.069 329 M CA 1.524 56.764 55.300 -0.100 0.000 1.117 329 M CB -1.298 31.234 32.600 -0.113 0.000 1.334 329 M HN 0.430 nan 8.290 nan 0.000 0.407 330 Q N -0.071 119.730 119.800 0.002 0.000 2.030 330 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 330 Q C 2.036 178.059 176.000 0.038 0.000 0.986 330 Q CA 2.302 58.116 55.803 0.019 0.000 0.843 330 Q CB -0.104 28.648 28.738 0.024 0.000 0.904 330 Q HN 0.487 nan 8.270 nan 0.000 0.420 331 A N -0.064 122.808 122.820 0.086 0.000 1.892 331 A HA -0.184 4.136 4.320 0.000 0.000 0.218 331 A C 2.210 179.807 177.584 0.022 0.000 1.188 331 A CA 1.920 54.013 52.037 0.093 0.000 0.631 331 A CB -0.883 18.219 19.000 0.169 0.000 0.822 331 A HN 0.338 nan 8.150 nan 0.000 0.447 332 V N -0.226 119.679 119.914 -0.014 0.000 2.379 332 V HA -0.262 3.858 4.120 0.000 0.000 0.245 332 V C 2.596 178.682 176.094 -0.015 0.000 1.044 332 V CA 1.996 64.275 62.300 -0.035 0.000 1.036 332 V CB -0.928 30.854 31.823 -0.069 0.000 0.664 332 V HN 0.609 nan 8.190 nan 0.000 0.453 333 Q N -0.193 119.601 119.800 -0.011 0.000 2.096 333 Q HA -0.266 4.074 4.340 0.000 0.000 0.204 333 Q C 2.191 178.194 176.000 0.005 0.000 0.982 333 Q CA 1.683 57.486 55.803 -0.000 0.000 0.850 333 Q CB -0.161 28.577 28.738 -0.001 0.000 0.901 333 Q HN 0.680 nan 8.270 nan 0.000 0.422 334 Q N -1.064 118.740 119.800 0.006 0.000 2.451 334 Q HA 0.061 4.401 4.340 0.000 0.000 0.206 334 Q C 0.762 176.763 176.000 0.001 0.000 0.947 334 Q CA 0.427 56.233 55.803 0.006 0.000 0.937 334 Q CB 0.593 29.336 28.738 0.009 0.000 1.025 334 Q HN 0.552 nan 8.270 nan 0.000 0.511 335 G N 1.208 110.008 108.800 0.000 0.000 2.143 335 G HA2 -0.259 3.702 3.960 0.000 0.000 0.248 335 G HA3 -0.259 3.702 3.960 0.000 0.000 0.248 335 G C 0.204 175.092 174.900 -0.021 0.000 0.991 335 G CA 0.445 45.542 45.100 -0.004 0.000 0.689 335 G HN 0.321 nan 8.290 nan 0.000 0.522 336 D N 0.172 120.564 120.400 -0.013 0.000 2.269 336 D HA 0.379 5.020 4.640 0.000 0.000 0.208 336 D C 1.421 177.709 176.300 -0.020 0.000 0.963 336 D CA 1.771 55.756 54.000 -0.025 0.000 0.864 336 D CB 0.179 40.998 40.800 0.031 0.000 0.936 336 D HN 1.251 nan 8.370 nan 0.000 0.505 337 A N -0.098 122.733 122.820 0.019 0.000 2.589 337 A HA 0.361 4.682 4.320 0.000 0.000 0.296 337 A C -0.339 177.220 177.584 -0.041 0.000 1.062 337 A CA -0.673 51.411 52.037 0.079 0.000 0.686 337 A CB 1.269 20.306 19.000 0.062 0.000 1.282 337 A HN -0.260 nan 8.150 nan 0.000 0.404 338 D N 0.272 120.614 120.400 -0.098 0.000 2.216 338 D HA 0.191 4.831 4.640 0.000 0.000 0.208 338 D C 0.260 176.269 176.300 -0.485 0.000 0.960 338 D CA 1.395 55.174 54.000 -0.369 0.000 0.861 338 D CB 0.202 40.651 40.800 -0.586 0.000 0.985 338 D HN 0.474 nan 8.370 nan 0.000 0.493 339 L N 0.148 121.138 121.223 -0.388 0.000 2.409 339 L HA 0.497 4.837 4.340 0.000 0.000 0.262 339 L C -0.954 175.716 176.870 -0.334 0.000 0.992 339 L CA -0.954 53.667 54.840 -0.365 0.000 0.817 339 L CB 3.215 44.997 42.059 -0.462 0.000 1.350 339 L HN -0.386 nan 8.230 nan 0.000 0.411 340 V N 0.583 120.325 119.914 -0.285 0.000 2.531 340 V HA 0.512 4.632 4.120 0.000 0.000 0.301 340 V C -0.107 175.808 176.094 -0.297 0.000 1.034 340 V CA -0.550 61.489 62.300 -0.435 0.000 0.865 340 V CB 1.837 33.359 31.823 -0.502 0.000 0.995 340 V HN 0.863 nan 8.190 nan 0.000 0.424 341 S N 4.372 119.851 115.700 -0.368 0.000 2.565 341 S HA 0.802 5.272 4.470 0.000 0.000 0.290 341 S C -1.284 173.174 174.600 -0.238 0.000 1.150 341 S CA -0.531 57.590 58.200 -0.133 0.000 1.058 341 S CB 1.216 64.389 63.200 -0.045 0.000 1.032 341 S HN 0.483 nan 8.310 nan 0.000 0.510 342 Y N 0.904 121.290 120.300 0.145 0.000 2.391 342 Y HA 0.619 5.170 4.550 0.000 0.000 0.341 342 Y C 1.044 177.040 175.900 0.160 0.000 0.965 342 Y CA -0.512 57.691 58.100 0.171 0.000 1.067 342 Y CB 2.225 40.792 38.460 0.178 0.000 1.199 342 Y HN 0.929 nan 8.280 nan 0.000 0.450 343 G N 1.967 110.878 108.800 0.184 0.000 2.593 343 G HA2 0.019 3.979 3.960 0.000 0.000 0.212 343 G HA3 0.019 3.979 3.960 0.000 0.000 0.212 343 G C 1.155 176.035 174.900 -0.034 0.000 1.934 343 G CA -0.123 44.999 45.100 0.038 0.000 0.861 343 G HN 0.582 nan 8.290 nan 0.000 0.629 344 R N -0.093 120.311 120.500 -0.160 0.000 2.134 344 R HA -0.059 4.281 4.340 0.000 0.000 0.248 344 R C 2.656 178.804 176.300 -0.253 0.000 1.143 344 R CA 1.418 57.274 56.100 -0.407 0.000 0.957 344 R CB -0.754 29.120 30.300 -0.710 0.000 0.867 344 R HN 0.346 nan 8.270 nan 0.000 0.441 345 L N -1.279 119.919 121.223 -0.042 0.000 2.131 345 L HA -0.172 4.168 4.340 0.000 0.000 0.210 345 L C 1.980 178.769 176.870 -0.135 0.000 1.092 345 L CA 0.846 55.674 54.840 -0.020 0.000 0.759 345 L CB -0.284 41.789 42.059 0.024 0.000 0.903 345 L HN 0.159 nan 8.230 nan 0.000 0.435 346 F N 0.069 119.918 119.950 -0.168 0.000 2.325 346 F HA -0.100 4.428 4.527 0.000 0.000 0.299 346 F C 2.208 177.827 175.800 -0.303 0.000 1.090 346 F CA 0.748 58.606 58.000 -0.236 0.000 1.392 346 F CB -0.221 38.676 39.000 -0.172 0.000 1.053 346 F HN -0.062 nan 8.300 nan 0.000 0.521 347 I N -0.598 119.915 120.570 -0.094 0.000 2.127 347 I HA -0.328 3.842 4.170 0.000 0.000 0.241 347 I C 2.439 178.237 176.117 -0.532 0.000 1.075 347 I CA 1.591 62.753 61.300 -0.229 0.000 1.334 347 I CB -0.614 37.209 38.000 -0.295 0.000 1.040 347 I HN 0.072 nan 8.210 nan 0.000 0.405 348 A N -0.437 122.037 122.820 -0.576 0.000 2.132 348 A HA 0.066 4.386 4.320 0.000 0.000 0.213 348 A C 0.724 178.040 177.584 -0.447 0.000 1.154 348 A CA 0.499 52.009 52.037 -0.877 0.000 0.753 348 A CB -0.113 18.666 19.000 -0.368 0.000 0.826 348 A HN 0.409 nan 8.150 nan 0.000 0.469 349 N N 0.273 118.766 118.700 -0.344 0.000 2.762 349 N HA 0.174 4.915 4.740 0.000 0.000 0.252 349 N C -2.557 172.741 175.510 -0.353 0.000 1.269 349 N CA -1.047 51.795 53.050 -0.347 0.000 0.799 349 N CB 1.664 39.929 38.487 -0.370 0.000 1.173 349 N HN 0.113 nan 8.380 nan 0.000 0.516 350 P HA -0.111 nan 4.420 nan 0.000 0.218 350 P C 0.190 177.428 177.300 -0.103 0.000 1.149 350 P CA 1.376 64.319 63.100 -0.262 0.000 0.817 350 P CB 0.177 31.503 31.700 -0.624 0.000 0.785 351 D N -0.545 119.714 120.400 -0.235 0.000 2.894 351 D HA 0.036 4.676 4.640 0.000 0.000 0.248 351 D C 1.411 177.515 176.300 -0.327 0.000 1.291 351 D CA -0.684 53.262 54.000 -0.091 0.000 0.840 351 D CB -0.691 40.188 40.800 0.132 0.000 1.044 351 D HN -0.037 nan 8.370 nan 0.000 0.484 352 L N 0.281 121.131 121.223 -0.621 0.000 2.043 352 L HA -0.237 4.104 4.340 0.000 0.000 0.212 352 L C 1.901 178.165 176.870 -1.009 0.000 1.075 352 L CA 1.571 55.793 54.840 -1.030 0.000 0.752 352 L CB -0.233 40.833 42.059 -1.656 0.000 0.891 352 L HN 0.082 nan 8.230 nan 0.000 0.432 353 V N -0.571 118.953 119.914 -0.650 0.000 2.261 353 V HA -0.280 3.841 4.120 0.000 0.000 0.246 353 V C 2.646 178.621 176.094 -0.199 0.000 1.047 353 V CA 1.908 63.978 62.300 -0.384 0.000 1.015 353 V CB -1.136 30.469 31.823 -0.363 0.000 0.642 353 V HN 0.748 nan 8.190 nan 0.000 0.446 354 S N 0.131 115.717 115.700 -0.189 0.000 2.428 354 S HA -0.147 4.323 4.470 0.000 0.000 0.230 354 S C 2.007 176.537 174.600 -0.117 0.000 1.014 354 S CA 0.948 59.068 58.200 -0.134 0.000 0.957 354 S CB -0.457 62.695 63.200 -0.080 0.000 0.784 354 S HN 0.554 nan 8.310 nan 0.000 0.499 355 R N -0.282 120.118 120.500 -0.167 0.000 2.115 355 R HA 0.092 4.432 4.340 0.000 0.000 0.230 355 R C 1.676 178.006 176.300 0.051 0.000 1.111 355 R CA 1.268 57.299 56.100 -0.114 0.000 0.976 355 R CB -0.359 29.813 30.300 -0.215 0.000 0.870 355 R HN 0.391 nan 8.270 nan 0.000 0.445 356 F N 1.402 121.307 119.950 -0.074 0.000 2.206 356 F HA -0.052 4.475 4.527 0.000 0.000 0.298 356 F C 2.036 177.868 175.800 0.054 0.000 1.090 356 F CA 0.900 58.928 58.000 0.047 0.000 1.323 356 F CB -0.443 38.652 39.000 0.159 0.000 1.028 356 F HN -0.102 nan 8.300 nan 0.000 0.492 357 K N -0.477 119.910 120.400 -0.022 0.000 2.097 357 K HA -0.153 4.168 4.320 0.000 0.000 0.206 357 K C 1.464 177.958 176.600 -0.176 0.000 1.049 357 K CA 1.199 57.232 56.287 -0.424 0.000 0.933 357 K CB -0.265 31.925 32.500 -0.516 0.000 0.717 357 K HN 0.142 nan 8.250 nan 0.000 0.442 358 I N 1.125 121.651 120.570 -0.073 0.000 3.914 358 I HA -0.023 4.147 4.170 0.000 0.000 0.333 358 I C -0.583 175.537 176.117 0.006 0.000 1.449 358 I CA 0.004 61.281 61.300 -0.039 0.000 1.135 358 I CB -0.151 37.824 38.000 -0.042 0.000 1.073 358 I HN 0.118 nan 8.210 nan 0.000 0.401 359 D N 0.569 120.997 120.400 0.047 0.000 2.701 359 D HA -0.176 4.465 4.640 0.000 0.000 0.235 359 D C 0.671 177.003 176.300 0.053 0.000 1.155 359 D CA 0.926 54.965 54.000 0.065 0.000 0.649 359 D CB -0.966 39.857 40.800 0.038 0.000 1.050 359 D HN 0.490 nan 8.370 nan 0.000 0.425 360 G N 0.204 109.036 108.800 0.053 0.000 2.667 360 G HA2 0.289 4.250 3.960 0.000 0.000 0.250 360 G HA3 0.289 4.250 3.960 0.000 0.000 0.250 360 G C -0.167 174.751 174.900 0.031 0.000 1.212 360 G CA -0.374 44.740 45.100 0.024 0.000 0.874 360 G HN 0.407 nan 8.290 nan 0.000 0.561 361 E N -0.831 119.377 120.200 0.014 0.000 2.354 361 E HA 0.309 4.659 4.350 0.000 0.000 0.269 361 E C -0.282 176.317 176.600 -0.001 0.000 1.036 361 E CA -0.307 56.101 56.400 0.014 0.000 0.876 361 E CB 0.540 30.246 29.700 0.010 0.000 1.009 361 E HN 0.250 nan 8.360 nan 0.000 0.416 362 L N 3.935 125.162 121.223 0.007 0.000 2.307 362 L HA 0.343 4.683 4.340 0.000 0.000 0.284 362 L C -0.030 176.837 176.870 -0.004 0.000 1.023 362 L CA -1.162 53.669 54.840 -0.015 0.000 0.810 362 L CB 1.256 43.321 42.059 0.009 0.000 1.231 362 L HN 0.479 nan 8.230 nan 0.000 0.423 363 N N 2.617 121.308 118.700 -0.015 0.000 2.458 363 N HA 0.065 4.806 4.740 0.000 0.000 0.258 363 N C -0.332 175.198 175.510 0.034 0.000 1.219 363 N CA 0.100 53.164 53.050 0.024 0.000 0.902 363 N CB 0.650 39.171 38.487 0.057 0.000 1.076 363 N HN 0.461 nan 8.380 nan 0.000 0.455 364 K N 1.905 122.323 120.400 0.030 0.000 2.322 364 K HA 0.076 4.396 4.320 0.000 0.000 0.283 364 K C -0.225 176.402 176.600 0.044 0.000 1.042 364 K CA -0.329 55.931 56.287 -0.044 0.000 0.958 364 K CB 0.308 32.753 32.500 -0.092 0.000 0.984 364 K HN 0.494 nan 8.250 nan 0.000 0.473 365 Y N 0.260 120.607 120.300 0.079 0.000 2.304 365 Y HA 0.236 4.787 4.550 0.000 0.000 0.327 365 Y C -0.049 175.956 175.900 0.175 0.000 1.209 365 Y CA -1.372 56.813 58.100 0.141 0.000 1.299 365 Y CB 0.412 38.965 38.460 0.156 0.000 1.249 365 Y HN 0.424 nan 8.280 nan 0.000 0.519 366 N N 2.533 121.483 118.700 0.417 0.000 2.485 366 N HA 0.231 4.971 4.740 0.000 0.000 0.243 366 N C 0.378 175.906 175.510 0.031 0.000 0.987 366 N CA -0.587 52.574 53.050 0.185 0.000 0.940 366 N CB 0.696 39.289 38.487 0.177 0.000 1.122 366 N HN 0.754 nan 8.380 nan 0.000 0.509 367 R N 2.060 122.388 120.500 -0.286 0.000 2.249 367 R HA -0.078 4.262 4.340 0.000 0.000 0.230 367 R C 0.906 176.922 176.300 -0.473 0.000 1.121 367 R CA 1.217 56.771 56.100 -0.910 0.000 0.997 367 R CB 0.218 30.214 30.300 -0.506 0.000 0.867 367 R HN 0.554 nan 8.270 nan 0.000 0.465 368 K N -0.697 119.627 120.400 -0.127 0.000 2.305 368 K HA -0.020 4.300 4.320 0.000 0.000 0.199 368 K C 1.233 177.897 176.600 0.107 0.000 1.047 368 K CA 1.327 57.625 56.287 0.018 0.000 0.976 368 K CB 0.479 32.995 32.500 0.026 0.000 0.765 368 K HN 0.184 nan 8.250 nan 0.000 0.474 369 T N -1.610 113.036 114.554 0.155 0.000 3.223 369 T HA 0.152 4.502 4.350 0.000 0.000 0.259 369 T C 0.959 175.834 174.700 0.292 0.000 1.015 369 T CA -0.365 61.855 62.100 0.199 0.000 0.908 369 T CB -0.161 68.806 68.868 0.165 0.000 1.054 369 T HN -0.147 nan 8.240 nan 0.000 0.567 370 F N 1.572 121.503 119.950 -0.032 0.000 2.113 370 F HA 0.159 4.687 4.527 0.000 0.000 0.297 370 F C 1.127 176.632 175.800 -0.493 0.000 1.103 370 F CA 0.193 57.999 58.000 -0.324 0.000 1.248 370 F CB -0.387 38.301 39.000 -0.520 0.000 0.999 370 F HN 0.319 nan 8.300 nan 0.000 0.475 371 Y N -1.001 119.476 120.300 0.295 0.000 2.641 371 Y HA 0.192 4.742 4.550 0.000 0.000 0.248 371 Y C 1.042 177.016 175.900 0.124 0.000 1.170 371 Y CA -0.756 57.465 58.100 0.202 0.000 1.201 371 Y CB -0.906 37.742 38.460 0.312 0.000 1.232 371 Y HN -0.195 nan 8.280 nan 0.000 0.537 372 T N -2.298 112.359 114.554 0.172 0.000 2.813 372 T HA 0.095 4.445 4.350 0.000 0.000 0.297 372 T C 0.813 175.490 174.700 -0.038 0.000 1.036 372 T CA -0.385 61.761 62.100 0.076 0.000 1.044 372 T CB 1.145 70.049 68.868 0.058 0.000 0.993 372 T HN 0.038 nan 8.240 nan 0.000 0.535 373 Q N -0.283 119.468 119.800 -0.081 0.000 2.319 373 Q HA 0.223 4.564 4.340 0.000 0.000 0.202 373 Q C 0.230 176.122 176.000 -0.179 0.000 0.896 373 Q CA 0.073 55.767 55.803 -0.183 0.000 0.942 373 Q CB 0.064 28.642 28.738 -0.265 0.000 1.083 373 Q HN 0.692 nan 8.270 nan 0.000 0.510 374 D N 1.198 121.525 120.400 -0.122 0.000 2.401 374 D HA -0.022 4.619 4.640 0.000 0.000 0.254 374 D C -1.554 174.684 176.300 -0.104 0.000 1.192 374 D CA -1.353 52.595 54.000 -0.086 0.000 0.885 374 D CB 1.320 42.098 40.800 -0.037 0.000 1.147 374 D HN 0.065 nan 8.370 nan 0.000 0.478 375 P HA -0.082 nan 4.420 nan 0.000 0.230 375 P C 1.017 178.401 177.300 0.140 0.000 1.158 375 P CA 0.474 63.574 63.100 -0.000 0.000 0.769 375 P CB 0.759 32.464 31.700 0.008 0.000 0.807 376 V N -1.554 118.417 119.914 0.094 0.000 3.161 376 V HA 0.041 4.161 4.120 0.000 0.000 0.221 376 V C 0.948 177.091 176.094 0.082 0.000 1.296 376 V CA 0.157 62.521 62.300 0.107 0.000 1.306 376 V CB -0.034 31.822 31.823 0.054 0.000 1.171 376 V HN -0.280 nan 8.190 nan 0.000 0.513 377 V N 2.827 122.759 119.914 0.031 0.000 2.475 377 V HA 0.368 4.488 4.120 0.000 0.000 0.292 377 V C 1.498 177.602 176.094 0.016 0.000 1.003 377 V CA 1.424 63.720 62.300 -0.006 0.000 1.120 377 V CB -0.493 31.324 31.823 -0.011 0.000 0.937 377 V HN 0.856 nan 8.190 nan 0.000 0.476 378 G N 3.725 112.486 108.800 -0.065 0.000 2.155 378 G HA2 -0.352 3.608 3.960 0.000 0.000 0.257 378 G HA3 -0.352 3.608 3.960 0.000 0.000 0.257 378 G C 0.279 175.362 174.900 0.304 0.000 0.983 378 G CA 0.897 45.998 45.100 0.002 0.000 0.676 378 G HN 0.868 nan 8.290 nan 0.000 0.528 379 Y N -0.089 120.252 120.300 0.070 0.000 2.846 379 Y HA 0.244 4.794 4.550 0.000 0.000 0.258 379 Y C 2.470 178.519 175.900 0.247 0.000 1.077 379 Y CA 2.041 60.210 58.100 0.114 0.000 1.270 379 Y CB 0.333 38.767 38.460 -0.044 0.000 1.476 379 Y HN 0.470 nan 8.280 nan 0.000 0.460 380 T N -2.721 111.931 114.554 0.163 0.000 3.043 380 T HA 0.144 4.494 4.350 0.000 0.000 0.272 380 T C 0.215 174.959 174.700 0.074 0.000 0.990 380 T CA 0.342 62.495 62.100 0.089 0.000 0.897 380 T CB -0.076 68.839 68.868 0.079 0.000 1.111 380 T HN 0.307 nan 8.240 nan 0.000 0.529 381 D N 0.447 120.848 120.400 0.003 0.000 2.460 381 D HA 0.076 4.716 4.640 0.000 0.000 0.229 381 D C -0.692 175.515 176.300 -0.154 0.000 1.170 381 D CA -0.664 53.298 54.000 -0.064 0.000 0.827 381 D CB -0.784 39.962 40.800 -0.090 0.000 0.973 381 D HN 0.390 nan 8.370 nan 0.000 0.496 382 Y N 1.818 122.104 120.300 -0.023 0.000 2.383 382 Y HA 0.319 4.870 4.550 0.000 0.000 0.344 382 Y C -1.764 174.050 175.900 -0.144 0.000 0.986 382 Y CA -2.393 55.666 58.100 -0.068 0.000 1.175 382 Y CB 0.920 39.329 38.460 -0.085 0.000 1.152 382 Y HN -0.050 nan 8.280 nan 0.000 0.511 383 P HA 0.075 nan 4.420 nan 0.000 0.271 383 P C -0.634 176.633 177.300 -0.056 0.000 1.218 383 P CA 0.023 63.147 63.100 0.040 0.000 0.780 383 P CB 0.838 32.575 31.700 0.061 0.000 0.901 384 F N 0.458 120.417 119.950 0.015 0.000 2.352 384 F HA 0.296 4.823 4.527 0.000 0.000 0.304 384 F C 1.410 177.201 175.800 -0.014 0.000 1.215 384 F CA -0.379 57.615 58.000 -0.010 0.000 1.121 384 F CB 0.025 39.014 39.000 -0.017 0.000 1.329 384 F HN 0.097 nan 8.300 nan 0.000 0.528 385 L N 0.000 121.342 121.223 0.198 0.000 2.949 385 L HA 0.000 4.340 4.340 0.000 0.000 0.249 385 L CA 0.000 54.897 54.840 0.095 0.000 0.813 385 L CB 0.000 42.086 42.059 0.045 0.000 0.961 385 L HN 0.000 nan 8.230 nan 0.000 0.502