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 1qqt_1_A DATA FIRST_RESID 3 DATA SEQUENCE VAKKILVTCA LPYANGSIHL GHMLEHIQAD VWVRYQRMRG HEVNFICADD DATA SEQUENCE AHGTPIMLKA QQLGITPEQM IGEMSQEHQT DFAGFNISYD NYHSTHSEEN DATA SEQUENCE RQLSELIYSR LKENGFIKNR TISQLYDPEK GMFLPDRFVK GTCPKCKSPD DATA SEQUENCE QYGDNCEVCG ATYSPTELIE PKSVVSGATP VMRDSEHFFF DLPSFSEMLQ DATA SEQUENCE AWTRSGALQE QVANKMQEWF ESGLQQWDIS RDAPYFGFEI PNAPGKYFYV DATA SEQUENCE WLDAPIGYMG SFKNLCDKRG DSVSFDEYWK KDSTAELYHF IGKDIVYFHS DATA SEQUENCE LFWPAMLEGS NFRKPSNLFV HGYVTVNGAK MSKSRGTFIK ASTWLNHFDA DATA SEQUENCE DSLRYYYTAK LSSRIDDIDL NLEDFVQRVN ADIVNKVVNL ASRNAGFINK DATA SEQUENCE RFDGVLASEL ADPALYKTFT DAAEVIGEAW ESREFGKAVR EIMALADLAN DATA SEQUENCE RYVDEQAPWV VAKQAGRDAD LQAICSMGIN LFRVLMTYLK PVLPKLTERA DATA SEQUENCE EAFLNTELTW DGIQQPLLGH KVNPFKALYN RIDMRQVEAL VEASKE 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.158 176.094 0.106 0.000 1.182 3 V CA 0.000 62.332 62.300 0.053 0.000 1.235 3 V CB 0.000 31.843 31.823 0.033 0.000 1.184 4 A N 1.516 124.393 122.820 0.094 0.000 2.294 4 A HA 0.714 5.034 4.320 -0.000 0.000 0.316 4 A C -0.042 177.640 177.584 0.165 0.000 1.359 4 A CA -0.245 51.894 52.037 0.170 0.000 0.956 4 A CB -0.405 18.634 19.000 0.065 0.000 1.155 4 A HN 0.756 nan 8.150 nan 0.000 0.544 5 K N 1.495 122.028 120.400 0.222 0.000 2.107 5 K HA 0.406 4.725 4.320 -0.000 0.000 0.251 5 K C -0.414 176.188 176.600 0.004 0.000 1.012 5 K CA -0.200 56.076 56.287 -0.018 0.000 0.920 5 K CB 0.907 33.264 32.500 -0.238 0.000 1.033 5 K HN 0.552 nan 8.250 nan 0.000 0.478 6 K N 1.611 121.972 120.400 -0.066 0.000 2.339 6 K HA 0.402 4.722 4.320 -0.000 0.000 0.264 6 K C -0.910 175.671 176.600 -0.031 0.000 0.986 6 K CA -0.256 55.999 56.287 -0.053 0.000 0.866 6 K CB 0.782 33.100 32.500 -0.303 0.000 1.103 6 K HN 0.400 nan 8.250 nan 0.000 0.441 7 I N 3.708 124.374 120.570 0.159 0.000 2.545 7 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 7 I C -1.248 175.028 176.117 0.265 0.000 1.040 7 I CA -1.199 60.218 61.300 0.196 0.000 1.068 7 I CB 1.731 39.866 38.000 0.225 0.000 1.251 7 I HN 0.279 nan 8.210 nan 0.000 0.424 8 L N 7.941 129.253 121.223 0.147 0.000 2.325 8 L HA 0.683 5.023 4.340 -0.000 0.000 0.281 8 L C -0.974 175.954 176.870 0.095 0.000 1.004 8 L CA -0.464 54.374 54.840 -0.003 0.000 0.823 8 L CB 1.621 43.477 42.059 -0.339 0.000 1.236 8 L HN 0.324 nan 8.230 nan 0.000 0.415 9 V N 3.599 123.672 119.914 0.266 0.000 2.604 9 V HA 0.818 4.938 4.120 -0.000 0.000 0.305 9 V C 0.092 176.483 176.094 0.495 0.000 1.043 9 V CA -0.233 62.312 62.300 0.407 0.000 0.888 9 V CB 2.082 34.209 31.823 0.507 0.000 0.995 9 V HN 0.906 nan 8.190 nan 0.000 0.429 10 T N 0.435 115.247 114.554 0.429 0.000 2.887 10 T HA 0.711 5.061 4.350 -0.000 0.000 0.292 10 T C -0.773 174.206 174.700 0.465 0.000 1.087 10 T CA -0.621 61.728 62.100 0.415 0.000 1.009 10 T CB 1.822 70.767 68.868 0.128 0.000 1.203 10 T HN 0.636 nan 8.240 nan 0.000 0.518 11 C N 1.315 120.840 119.300 0.375 0.000 2.707 11 C HA 0.898 5.357 4.460 -0.000 0.000 0.313 11 C C 0.993 176.135 174.990 0.254 0.000 1.209 11 C CA -0.620 58.533 59.018 0.226 0.000 1.635 11 C CB 1.040 28.740 27.740 -0.066 0.000 2.206 11 C HN 1.279 nan 8.230 nan 0.000 0.485 12 A N 2.553 125.495 122.820 0.204 0.000 2.555 12 A HA 0.358 4.678 4.320 -0.000 0.000 0.233 12 A C -0.111 177.566 177.584 0.156 0.000 1.060 12 A CA 0.222 52.394 52.037 0.226 0.000 0.759 12 A CB 0.007 19.099 19.000 0.154 0.000 0.995 12 A HN 0.839 nan 8.150 nan 0.000 0.506 13 L N 3.263 124.515 121.223 0.049 0.000 2.361 13 L HA 0.239 4.579 4.340 -0.000 0.000 0.278 13 L C -2.055 174.834 176.870 0.032 0.000 1.113 13 L CA -1.568 53.258 54.840 -0.023 0.000 0.849 13 L CB 0.213 42.166 42.059 -0.176 0.000 1.155 13 L HN 0.457 nan 8.230 nan 0.000 0.452 14 P HA -0.007 nan 4.420 nan 0.000 0.271 14 P C -0.747 176.630 177.300 0.128 0.000 1.216 14 P CA -0.248 62.872 63.100 0.034 0.000 0.776 14 P CB 0.306 31.975 31.700 -0.053 0.000 0.881 15 Y N 2.761 123.038 120.300 -0.039 0.000 2.465 15 Y HA 0.239 4.788 4.550 -0.002 0.000 0.331 15 Y C 1.494 177.464 175.900 0.116 0.000 1.102 15 Y CA -0.841 57.260 58.100 0.002 0.000 1.358 15 Y CB 0.321 38.776 38.460 -0.010 0.000 1.213 15 Y HN 0.553 nan 8.280 nan 0.000 0.525 16 A N 4.544 127.245 122.820 -0.199 0.000 2.178 16 A HA -0.189 4.130 4.320 -0.000 0.000 0.218 16 A C 1.382 178.702 177.584 -0.439 0.000 1.157 16 A CA 1.262 53.150 52.037 -0.249 0.000 0.689 16 A CB -0.469 18.391 19.000 -0.234 0.000 0.787 16 A HN 0.697 nan 8.150 nan 0.000 0.465 17 N N 0.494 118.655 118.700 -0.899 0.000 2.758 17 N HA 0.372 5.112 4.740 -0.000 0.000 0.293 17 N C -0.208 175.186 175.510 -0.195 0.000 1.273 17 N CA 0.824 53.519 53.050 -0.592 0.000 1.022 17 N CB -0.146 37.883 38.487 -0.763 0.000 1.334 17 N HN 0.416 nan 8.380 nan 0.000 0.519 18 G N -1.145 107.638 108.800 -0.029 0.000 2.442 18 G HA2 0.229 4.189 3.960 -0.000 0.000 0.296 18 G HA3 0.229 4.189 3.960 -0.000 0.000 0.296 18 G C -1.280 173.764 174.900 0.240 0.000 1.564 18 G CA -0.577 44.602 45.100 0.132 0.000 0.828 18 G HN 0.088 nan 8.290 nan 0.000 0.571 19 S N 0.265 116.096 115.700 0.219 0.000 2.601 19 S HA 0.520 4.990 4.470 -0.000 0.000 0.271 19 S C 0.773 175.443 174.600 0.116 0.000 1.305 19 S CA -0.597 57.720 58.200 0.194 0.000 1.022 19 S CB 0.647 63.952 63.200 0.173 0.000 0.940 19 S HN 0.457 nan 8.310 nan 0.000 0.525 20 I N 3.514 124.059 120.570 -0.043 0.000 2.496 20 I HA 0.218 4.388 4.170 -0.000 0.000 0.285 20 I C 0.540 176.675 176.117 0.030 0.000 1.080 20 I CA -0.006 61.251 61.300 -0.072 0.000 1.404 20 I CB -0.335 37.436 38.000 -0.381 0.000 1.403 20 I HN 0.758 nan 8.210 nan 0.000 0.539 21 H N 4.474 123.612 119.070 0.115 0.000 2.771 21 H HA 0.517 5.073 4.556 0.000 0.000 0.344 21 H C 0.543 175.732 175.328 -0.233 0.000 1.260 21 H CA -1.035 54.879 56.048 -0.223 0.000 1.276 21 H CB 0.604 30.025 29.762 -0.569 0.000 1.881 21 H HN 0.342 nan 8.280 nan 0.000 0.615 22 L N -0.049 121.167 121.223 -0.012 0.000 2.265 22 L HA -0.062 4.278 4.340 -0.000 0.000 0.215 22 L C 2.279 179.191 176.870 0.069 0.000 1.117 22 L CA 1.423 56.236 54.840 -0.046 0.000 0.782 22 L CB -0.732 41.258 42.059 -0.115 0.000 0.914 22 L HN 0.984 nan 8.230 nan 0.000 0.441 23 G N -0.755 108.174 108.800 0.216 0.000 2.404 23 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.215 23 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.215 23 G C 1.203 176.160 174.900 0.095 0.000 1.174 23 G CA 0.599 45.783 45.100 0.141 0.000 0.780 23 G HN 0.453 nan 8.290 nan 0.000 0.537 24 H N -0.513 118.600 119.070 0.072 0.000 2.353 24 H HA 0.020 4.576 4.556 0.000 0.000 0.300 24 H C 2.702 178.116 175.328 0.143 0.000 1.090 24 H CA 1.089 57.163 56.048 0.045 0.000 1.327 24 H CB 0.005 29.689 29.762 -0.130 0.000 1.383 24 H HN 0.128 nan 8.280 nan 0.000 0.508 25 M N 0.394 120.070 119.600 0.127 0.000 2.202 25 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 25 M C 2.260 178.607 176.300 0.079 0.000 1.063 25 M CA 0.875 56.193 55.300 0.029 0.000 1.097 25 M CB -0.819 31.590 32.600 -0.318 0.000 1.382 25 M HN 0.303 nan 8.290 nan 0.000 0.413 26 L N 0.600 121.795 121.223 -0.047 0.000 2.012 26 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 26 L C 2.340 179.029 176.870 -0.301 0.000 1.073 26 L CA 2.139 56.760 54.840 -0.365 0.000 0.748 26 L CB -0.706 40.958 42.059 -0.659 0.000 0.891 26 L HN 0.417 nan 8.230 nan 0.000 0.431 27 E N -1.663 118.347 120.200 -0.316 0.000 2.047 27 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 27 E C 2.136 178.622 176.600 -0.192 0.000 0.987 27 E CA 1.285 57.473 56.400 -0.353 0.000 0.799 27 E CB -0.224 29.379 29.700 -0.162 0.000 0.752 27 E HN 0.683 nan 8.360 nan 0.000 0.449 28 H N -0.122 118.937 119.070 -0.018 0.000 2.389 28 H HA -0.068 4.488 4.556 -0.001 0.000 0.299 28 H C 2.316 177.647 175.328 0.005 0.000 1.081 28 H CA 1.317 57.373 56.048 0.014 0.000 1.345 28 H CB 0.103 29.865 29.762 -0.001 0.000 1.393 28 H HN 0.283 nan 8.280 nan 0.000 0.520 29 I N 0.743 121.383 120.570 0.117 0.000 2.353 29 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 29 I C 2.851 179.008 176.117 0.067 0.000 1.119 29 I CA 0.829 62.198 61.300 0.115 0.000 1.417 29 I CB -0.145 37.966 38.000 0.186 0.000 1.078 29 I HN 0.217 nan 8.210 nan 0.000 0.421 30 Q N 1.153 120.958 119.800 0.009 0.000 2.084 30 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 30 Q C 2.304 178.192 176.000 -0.187 0.000 0.978 30 Q CA 1.953 57.785 55.803 0.048 0.000 0.844 30 Q CB -0.069 28.614 28.738 -0.090 0.000 0.898 30 Q HN 0.536 nan 8.270 nan 0.000 0.426 31 A N 0.533 122.992 122.820 -0.602 0.000 1.930 31 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 31 A C 1.685 178.899 177.584 -0.617 0.000 1.175 31 A CA 1.746 53.105 52.037 -1.131 0.000 0.627 31 A CB -0.700 17.750 19.000 -0.915 0.000 0.815 31 A HN 0.593 nan 8.150 nan 0.000 0.443 32 D N -0.667 119.553 120.400 -0.300 0.000 2.117 32 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 32 D C 1.790 177.983 176.300 -0.179 0.000 0.982 32 D CA 1.412 55.285 54.000 -0.212 0.000 0.828 32 D CB -0.026 40.803 40.800 0.048 0.000 0.967 32 D HN 0.123 nan 8.370 nan 0.000 0.464 33 V N -0.290 119.551 119.914 -0.122 0.000 2.295 33 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 33 V C 1.961 177.931 176.094 -0.206 0.000 1.049 33 V CA 1.783 63.934 62.300 -0.249 0.000 1.024 33 V CB -0.693 30.885 31.823 -0.408 0.000 0.648 33 V HN 0.435 nan 8.190 nan 0.000 0.447 34 W N 0.233 121.445 121.300 -0.148 0.000 2.358 34 W HA -0.180 4.479 4.660 -0.001 0.000 0.303 34 W C 2.369 178.839 176.519 -0.082 0.000 1.208 34 W CA 2.015 59.360 57.345 0.001 0.000 1.274 34 W CB -0.359 29.199 29.460 0.163 0.000 1.138 34 W HN 0.022 nan 8.180 nan 0.000 0.515 35 V N 0.845 120.703 119.914 -0.094 0.000 2.295 35 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 35 V C 2.415 178.368 176.094 -0.235 0.000 1.049 35 V CA 2.259 64.409 62.300 -0.250 0.000 1.024 35 V CB -0.777 30.720 31.823 -0.543 0.000 0.648 35 V HN 0.128 nan 8.190 nan 0.000 0.447 36 R N -1.337 119.040 120.500 -0.204 0.000 2.120 36 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 36 R C 2.304 178.482 176.300 -0.205 0.000 1.123 36 R CA 1.920 57.921 56.100 -0.164 0.000 0.975 36 R CB -0.438 29.778 30.300 -0.139 0.000 0.866 36 R HN 0.663 nan 8.270 nan 0.000 0.446 37 Y N 1.633 121.697 120.300 -0.395 0.000 2.220 37 Y HA -0.174 4.376 4.550 -0.001 0.000 0.291 37 Y C 2.225 177.874 175.900 -0.418 0.000 1.129 37 Y CA 1.330 59.160 58.100 -0.450 0.000 1.161 37 Y CB -0.019 38.103 38.460 -0.563 0.000 0.997 37 Y HN -0.062 nan 8.280 nan 0.000 0.522 38 Q N 0.593 120.045 119.800 -0.580 0.000 2.124 38 Q HA -0.174 4.165 4.340 -0.000 0.000 0.202 38 Q C 2.321 178.111 176.000 -0.350 0.000 0.977 38 Q CA 1.652 57.145 55.803 -0.517 0.000 0.850 38 Q CB -0.396 28.044 28.738 -0.498 0.000 0.901 38 Q HN 0.558 nan 8.270 nan 0.000 0.429 39 R N -0.199 120.138 120.500 -0.273 0.000 2.092 39 R HA 0.037 4.377 4.340 -0.000 0.000 0.231 39 R C 2.345 178.510 176.300 -0.226 0.000 1.119 39 R CA 0.984 56.979 56.100 -0.175 0.000 0.970 39 R CB -0.182 30.059 30.300 -0.099 0.000 0.864 39 R HN 0.265 nan 8.270 nan 0.000 0.440 40 M N 0.040 119.465 119.600 -0.292 0.000 2.279 40 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 40 M C 1.308 177.397 176.300 -0.352 0.000 1.062 40 M CA 1.266 56.421 55.300 -0.242 0.000 1.099 40 M CB 0.111 32.604 32.600 -0.178 0.000 1.394 40 M HN -0.094 nan 8.290 nan 0.000 0.426 41 R N -0.182 119.954 120.500 -0.606 0.000 2.310 41 R HA 0.187 4.527 4.340 -0.000 0.000 0.202 41 R C 1.234 177.163 176.300 -0.618 0.000 0.933 41 R CA 0.559 56.253 56.100 -0.677 0.000 1.054 41 R CB -0.707 29.060 30.300 -0.889 0.000 0.985 41 R HN 0.560 nan 8.270 nan 0.000 0.489 42 G N 0.470 109.010 108.800 -0.433 0.000 2.157 42 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.248 42 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.248 42 G C -0.129 174.611 174.900 -0.268 0.000 0.979 42 G CA 0.247 45.163 45.100 -0.307 0.000 0.650 42 G HN 0.517 nan 8.290 nan 0.000 0.529 43 H N 0.286 119.280 119.070 -0.127 0.000 2.607 43 H HA 0.493 5.049 4.556 -0.000 0.000 0.367 43 H C 0.523 175.834 175.328 -0.030 0.000 1.181 43 H CA 0.175 56.174 56.048 -0.081 0.000 1.402 43 H CB 0.873 30.566 29.762 -0.114 0.000 1.474 43 H HN 0.310 nan 8.280 nan 0.000 0.596 44 E N 2.088 122.388 120.200 0.166 0.000 2.052 44 E HA 0.239 4.588 4.350 -0.000 0.000 0.283 44 E C -1.304 175.406 176.600 0.184 0.000 1.071 44 E CA -0.485 56.008 56.400 0.155 0.000 0.851 44 E CB 0.363 30.167 29.700 0.173 0.000 1.066 44 E HN 0.253 nan 8.360 nan 0.000 0.396 45 V N 4.981 124.990 119.914 0.158 0.000 2.555 45 V HA 0.361 4.481 4.120 -0.000 0.000 0.302 45 V C -0.164 176.053 176.094 0.204 0.000 1.038 45 V CA -1.029 61.372 62.300 0.168 0.000 0.887 45 V CB 1.836 33.716 31.823 0.095 0.000 0.991 45 V HN 0.671 nan 8.190 nan 0.000 0.434 46 N N 3.336 122.172 118.700 0.226 0.000 2.483 46 N HA 0.389 5.128 4.740 -0.000 0.000 0.267 46 N C -1.593 174.136 175.510 0.364 0.000 0.998 46 N CA -0.365 52.843 53.050 0.263 0.000 0.918 46 N CB 2.077 40.677 38.487 0.188 0.000 1.215 46 N HN 0.568 nan 8.380 nan 0.000 0.500 47 F N 4.575 124.664 119.950 0.231 0.000 2.361 47 F HA 0.495 5.021 4.527 -0.000 0.000 0.364 47 F C -0.692 175.359 175.800 0.417 0.000 1.120 47 F CA -1.202 56.974 58.000 0.292 0.000 1.102 47 F CB 0.288 39.416 39.000 0.213 0.000 1.183 47 F HN 0.273 nan 8.300 nan 0.000 0.476 48 I N 5.289 126.154 120.570 0.492 0.000 2.646 48 I HA 0.451 4.620 4.170 -0.000 0.000 0.299 48 I C -0.191 175.941 176.117 0.026 0.000 1.036 48 I CA -0.664 60.781 61.300 0.241 0.000 1.074 48 I CB 1.416 39.603 38.000 0.311 0.000 1.258 48 I HN 0.657 nan 8.210 nan 0.000 0.430 49 C N 3.395 122.502 119.300 -0.321 0.000 3.293 49 C HA 0.960 5.420 4.460 -0.000 0.000 0.362 49 C C -1.201 173.342 174.990 -0.746 0.000 1.539 49 C CA 0.209 58.917 59.018 -0.516 0.000 1.201 49 C CB 1.475 28.660 27.740 -0.925 0.000 1.770 49 C HN 1.086 nan 8.230 nan 0.000 0.440 50 A N 1.706 123.974 122.820 -0.920 0.000 2.549 50 A HA 0.590 4.909 4.320 -0.000 0.000 0.291 50 A C -2.247 175.021 177.584 -0.527 0.000 1.034 50 A CA -0.327 51.167 52.037 -0.906 0.000 0.655 50 A CB 0.572 19.348 19.000 -0.373 0.000 1.299 50 A HN 0.732 nan 8.150 nan 0.000 0.427 51 D N 0.948 121.200 120.400 -0.248 0.000 2.255 51 D HA 0.451 5.091 4.640 -0.000 0.000 0.249 51 D C -0.891 175.356 176.300 -0.089 0.000 1.078 51 D CA 0.595 54.603 54.000 0.013 0.000 0.896 51 D CB 1.375 42.260 40.800 0.142 0.000 1.194 51 D HN 0.426 nan 8.370 nan 0.000 0.429 52 D N 1.634 122.013 120.400 -0.035 0.000 2.422 52 D HA 0.274 4.914 4.640 -0.000 0.000 0.227 52 D C -0.238 176.046 176.300 -0.027 0.000 1.190 52 D CA -0.390 53.566 54.000 -0.073 0.000 0.905 52 D CB 0.546 41.338 40.800 -0.014 0.000 1.034 52 D HN 0.298 nan 8.370 nan 0.000 0.507 53 A N 3.975 126.679 122.820 -0.192 0.000 2.465 53 A HA 0.158 4.478 4.320 -0.000 0.000 0.255 53 A C 0.290 177.803 177.584 -0.119 0.000 1.274 53 A CA -0.103 51.836 52.037 -0.164 0.000 0.920 53 A CB -0.127 18.777 19.000 -0.159 0.000 1.033 53 A HN 0.654 nan 8.150 nan 0.000 0.516 54 H N -1.554 117.446 119.070 -0.117 0.000 2.693 54 H HA 0.654 5.208 4.556 -0.003 0.000 0.348 54 H C 0.536 175.783 175.328 -0.134 0.000 1.222 54 H CA -0.201 55.691 56.048 -0.260 0.000 1.270 54 H CB 1.721 31.236 29.762 -0.412 0.000 1.798 54 H HN 0.549 nan 8.280 nan 0.000 0.592 55 G N -0.448 108.218 108.800 -0.225 0.000 2.428 55 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.681 55 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.681 55 G C 0.452 175.153 174.900 -0.332 0.000 1.340 55 G CA -0.206 44.725 45.100 -0.281 0.000 0.915 55 G HN 0.544 nan 8.290 nan 0.000 0.645 56 T N 1.812 116.229 114.554 -0.228 0.000 2.746 56 T HA -0.043 4.306 4.350 -0.000 0.000 0.267 56 T C 0.003 174.681 174.700 -0.037 0.000 1.039 56 T CA 2.562 64.577 62.100 -0.141 0.000 1.142 56 T CB -0.711 68.145 68.868 -0.021 0.000 0.866 56 T HN 0.389 nan 8.240 nan 0.000 0.444 57 P HA -0.050 nan 4.420 nan 0.000 0.216 57 P C 1.518 178.879 177.300 0.103 0.000 1.153 57 P CA 0.882 64.116 63.100 0.223 0.000 0.858 57 P CB -0.174 31.714 31.700 0.313 0.000 0.789 58 I N -1.149 119.464 120.570 0.072 0.000 2.179 58 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 58 I C 2.418 178.441 176.117 -0.157 0.000 1.088 58 I CA 1.684 62.953 61.300 -0.051 0.000 1.357 58 I CB -1.171 36.831 38.000 0.002 0.000 1.051 58 I HN 0.061 nan 8.210 nan 0.000 0.409 59 M N 0.463 119.963 119.600 -0.166 0.000 2.149 59 M HA -0.226 4.254 4.480 -0.000 0.000 0.261 59 M C 2.232 178.420 176.300 -0.185 0.000 1.064 59 M CA 1.849 57.005 55.300 -0.241 0.000 1.102 59 M CB 0.028 32.506 32.600 -0.204 0.000 1.369 59 M HN 0.138 nan 8.290 nan 0.000 0.408 60 L N -0.151 120.996 121.223 -0.125 0.000 2.095 60 L HA -0.156 4.184 4.340 -0.000 0.000 0.204 60 L C 2.377 179.212 176.870 -0.058 0.000 1.080 60 L CA 1.024 55.810 54.840 -0.089 0.000 0.759 60 L CB -0.522 41.499 42.059 -0.063 0.000 0.914 60 L HN 0.183 nan 8.230 nan 0.000 0.439 61 K N 0.305 120.679 120.400 -0.043 0.000 2.097 61 K HA -0.130 4.189 4.320 -0.000 0.000 0.206 61 K C 2.138 178.684 176.600 -0.091 0.000 1.049 61 K CA 1.451 57.709 56.287 -0.047 0.000 0.933 61 K CB -0.386 32.085 32.500 -0.048 0.000 0.717 61 K HN 0.284 nan 8.250 nan 0.000 0.442 62 A N 0.695 123.429 122.820 -0.143 0.000 1.877 62 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 62 A C 2.084 179.586 177.584 -0.136 0.000 1.186 62 A CA 1.559 53.493 52.037 -0.173 0.000 0.620 62 A CB -0.519 18.317 19.000 -0.273 0.000 0.822 62 A HN 0.335 nan 8.150 nan 0.000 0.443 63 Q N -0.880 118.841 119.800 -0.131 0.000 2.050 63 Q HA -0.272 4.067 4.340 -0.000 0.000 0.202 63 Q C 2.412 178.369 176.000 -0.072 0.000 0.980 63 Q CA 1.819 57.561 55.803 -0.101 0.000 0.840 63 Q CB -0.248 28.431 28.738 -0.098 0.000 0.898 63 Q HN 0.903 nan 8.270 nan 0.000 0.424 64 Q N 0.705 120.470 119.800 -0.059 0.000 2.181 64 Q HA -0.188 4.151 4.340 -0.000 0.000 0.205 64 Q C 1.759 177.735 176.000 -0.040 0.000 0.980 64 Q CA 1.243 57.024 55.803 -0.037 0.000 0.862 64 Q CB -0.088 28.639 28.738 -0.018 0.000 0.905 64 Q HN 0.395 nan 8.270 nan 0.000 0.429 65 L N -0.822 120.369 121.223 -0.054 0.000 2.418 65 L HA 0.172 4.512 4.340 -0.000 0.000 0.218 65 L C 1.480 178.318 176.870 -0.054 0.000 1.125 65 L CA 0.566 55.374 54.840 -0.053 0.000 0.835 65 L CB 0.054 42.075 42.059 -0.065 0.000 0.953 65 L HN 0.622 nan 8.230 nan 0.000 0.454 66 G N 0.546 109.310 108.800 -0.061 0.000 2.175 66 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.244 66 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.244 66 G C 0.360 175.221 174.900 -0.064 0.000 0.982 66 G CA 0.306 45.372 45.100 -0.056 0.000 0.641 66 G HN 0.250 nan 8.290 nan 0.000 0.527 67 I N 0.020 120.542 120.570 -0.081 0.000 2.982 67 I HA 0.841 5.011 4.170 -0.000 0.000 0.312 67 I C 0.626 176.669 176.117 -0.123 0.000 1.041 67 I CA -0.164 61.083 61.300 -0.089 0.000 1.053 67 I CB 0.901 38.849 38.000 -0.087 0.000 1.248 67 I HN 0.356 nan 8.210 nan 0.000 0.471 68 T N 0.644 115.124 114.554 -0.124 0.000 2.899 68 T HA 0.360 4.710 4.350 -0.000 0.000 0.295 68 T C -1.931 172.611 174.700 -0.264 0.000 1.033 68 T CA -1.150 60.847 62.100 -0.171 0.000 1.084 68 T CB 0.803 69.599 68.868 -0.119 0.000 0.979 68 T HN 0.535 nan 8.240 nan 0.000 0.532 69 P HA -0.051 nan 4.420 nan 0.000 0.216 69 P C 1.290 178.283 177.300 -0.511 0.000 1.150 69 P CA 0.941 63.619 63.100 -0.703 0.000 0.837 69 P CB 0.054 30.824 31.700 -1.550 0.000 0.786 70 E N -0.662 119.332 120.200 -0.343 0.000 2.160 70 E HA -0.211 4.138 4.350 -0.000 0.000 0.195 70 E C 2.194 178.755 176.600 -0.065 0.000 0.991 70 E CA 1.166 57.520 56.400 -0.077 0.000 0.810 70 E CB -0.485 29.247 29.700 0.055 0.000 0.742 70 E HN 0.360 nan 8.360 nan 0.000 0.466 71 Q N -0.718 119.020 119.800 -0.105 0.000 2.163 71 Q HA 0.001 4.341 4.340 -0.000 0.000 0.198 71 Q C 2.111 178.048 176.000 -0.105 0.000 0.954 71 Q CA 0.673 56.427 55.803 -0.081 0.000 0.851 71 Q CB 0.037 28.730 28.738 -0.076 0.000 0.928 71 Q HN 0.321 nan 8.270 nan 0.000 0.459 72 M N 0.640 120.148 119.600 -0.152 0.000 2.067 72 M HA -0.170 4.310 4.480 -0.000 0.000 0.260 72 M C 2.193 178.396 176.300 -0.162 0.000 1.069 72 M CA 1.523 56.726 55.300 -0.161 0.000 1.117 72 M CB -0.192 32.288 32.600 -0.200 0.000 1.334 72 M HN 0.336 nan 8.290 nan 0.000 0.407 73 I N -2.694 117.777 120.570 -0.165 0.000 2.493 73 I HA -0.008 4.161 4.170 -0.000 0.000 0.254 73 I C 2.052 178.109 176.117 -0.101 0.000 1.160 73 I CA 1.510 62.727 61.300 -0.138 0.000 1.445 73 I CB -1.225 36.727 38.000 -0.081 0.000 1.086 73 I HN 0.226 nan 8.210 nan 0.000 0.433 74 G N 1.096 109.855 108.800 -0.070 0.000 2.408 74 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.217 74 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.217 74 G C 1.521 176.381 174.900 -0.067 0.000 1.150 74 G CA 0.702 45.778 45.100 -0.040 0.000 0.776 74 G HN 0.551 nan 8.290 nan 0.000 0.542 75 E N -0.286 119.859 120.200 -0.092 0.000 2.072 75 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 75 E C 2.583 179.090 176.600 -0.156 0.000 0.982 75 E CA 0.584 56.923 56.400 -0.101 0.000 0.803 75 E CB -0.124 29.520 29.700 -0.094 0.000 0.755 75 E HN 0.218 nan 8.360 nan 0.000 0.453 76 M N 0.566 120.035 119.600 -0.218 0.000 2.229 76 M HA -0.104 4.375 4.480 -0.000 0.000 0.264 76 M C 2.476 178.460 176.300 -0.527 0.000 1.063 76 M CA 1.089 56.155 55.300 -0.390 0.000 1.114 76 M CB -0.928 31.426 32.600 -0.410 0.000 1.387 76 M HN 0.033 nan 8.290 nan 0.000 0.420 77 S N -0.216 115.318 115.700 -0.277 0.000 2.368 77 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 77 S C 1.932 176.472 174.600 -0.100 0.000 1.030 77 S CA 1.405 59.531 58.200 -0.124 0.000 0.999 77 S CB -0.021 63.185 63.200 0.010 0.000 0.844 77 S HN 0.398 nan 8.310 nan 0.000 0.459 78 Q N 1.352 121.095 119.800 -0.095 0.000 2.119 78 Q HA 0.018 4.358 4.340 -0.000 0.000 0.201 78 Q C 1.992 177.938 176.000 -0.090 0.000 0.972 78 Q CA 1.852 57.614 55.803 -0.067 0.000 0.847 78 Q CB -0.513 28.198 28.738 -0.045 0.000 0.903 78 Q HN 0.770 nan 8.270 nan 0.000 0.433 79 E N -1.197 118.926 120.200 -0.128 0.000 2.051 79 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 79 E C 1.733 178.283 176.600 -0.084 0.000 0.991 79 E CA 1.085 57.425 56.400 -0.100 0.000 0.799 79 E CB -0.127 29.507 29.700 -0.110 0.000 0.748 79 E HN 0.648 nan 8.360 nan 0.000 0.449 80 H N -0.202 118.728 119.070 -0.232 0.000 2.321 80 H HA -0.099 4.457 4.556 -0.001 0.000 0.300 80 H C 2.373 177.367 175.328 -0.556 0.000 1.087 80 H CA 1.200 56.981 56.048 -0.445 0.000 1.319 80 H CB 0.110 29.708 29.762 -0.273 0.000 1.379 80 H HN 0.254 nan 8.280 nan 0.000 0.501 81 Q N -0.149 119.519 119.800 -0.220 0.000 2.167 81 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 81 Q C 2.175 178.137 176.000 -0.063 0.000 0.970 81 Q CA 1.535 57.227 55.803 -0.186 0.000 0.855 81 Q CB 0.142 28.781 28.738 -0.165 0.000 0.911 81 Q HN 0.396 nan 8.270 nan 0.000 0.438 82 T N 0.951 115.461 114.554 -0.073 0.000 2.777 82 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 82 T C 1.063 175.755 174.700 -0.013 0.000 1.040 82 T CA 1.331 63.416 62.100 -0.025 0.000 1.141 82 T CB -0.176 68.676 68.868 -0.027 0.000 0.868 82 T HN 0.235 nan 8.240 nan 0.000 0.444 83 D N 0.574 120.915 120.400 -0.098 0.000 2.117 83 D HA 0.006 4.645 4.640 -0.000 0.000 0.198 83 D C 1.827 178.180 176.300 0.088 0.000 0.982 83 D CA 0.927 54.896 54.000 -0.052 0.000 0.828 83 D CB -0.412 40.248 40.800 -0.232 0.000 0.967 83 D HN 0.438 nan 8.370 nan 0.000 0.464 84 F N 1.268 121.271 119.950 0.089 0.000 2.186 84 F HA -0.098 4.428 4.527 -0.001 0.000 0.299 84 F C 2.538 178.434 175.800 0.159 0.000 1.090 84 F CA 0.602 58.672 58.000 0.117 0.000 1.307 84 F CB -0.121 38.915 39.000 0.060 0.000 1.019 84 F HN -0.073 nan 8.300 nan 0.000 0.489 85 A N 0.488 123.472 122.820 0.274 0.000 1.930 85 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 85 A C 2.461 180.141 177.584 0.159 0.000 1.175 85 A CA 1.629 53.781 52.037 0.190 0.000 0.627 85 A CB -1.544 17.530 19.000 0.123 0.000 0.815 85 A HN 0.395 nan 8.150 nan 0.000 0.443 86 G N -1.731 107.150 108.800 0.136 0.000 2.432 86 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.219 86 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.219 86 G C 1.079 175.969 174.900 -0.017 0.000 1.135 86 G CA 0.895 46.019 45.100 0.039 0.000 0.767 86 G HN 0.463 nan 8.290 nan 0.000 0.550 87 F N 0.576 120.618 119.950 0.154 0.000 2.693 87 F HA 0.268 4.795 4.527 -0.001 0.000 0.303 87 F C 0.994 176.886 175.800 0.153 0.000 1.097 87 F CA -0.358 57.742 58.000 0.167 0.000 1.330 87 F CB 0.198 39.305 39.000 0.179 0.000 1.067 87 F HN 0.038 nan 8.300 nan 0.000 0.565 88 N N 1.159 120.013 118.700 0.257 0.000 2.754 88 N HA -0.174 4.565 4.740 -0.000 0.000 0.248 88 N C -0.731 174.888 175.510 0.182 0.000 1.093 88 N CA 0.384 53.549 53.050 0.191 0.000 0.699 88 N CB -1.152 37.430 38.487 0.157 0.000 1.016 88 N HN 0.060 nan 8.380 nan 0.000 0.552 89 I N 1.426 122.112 120.570 0.193 0.000 2.363 89 I HA -0.002 4.168 4.170 -0.000 0.000 0.292 89 I C 1.414 177.521 176.117 -0.016 0.000 1.075 89 I CA 0.110 61.443 61.300 0.054 0.000 1.333 89 I CB 0.307 38.269 38.000 -0.063 0.000 1.415 89 I HN 0.104 nan 8.210 nan 0.000 0.502 90 S N 6.080 121.826 115.700 0.077 0.000 3.544 90 S HA 0.130 4.600 4.470 -0.000 0.000 0.227 90 S C 0.093 174.805 174.600 0.187 0.000 1.387 90 S CA -0.485 57.802 58.200 0.145 0.000 1.182 90 S CB -1.115 62.187 63.200 0.170 0.000 1.243 90 S HN 0.379 nan 8.310 nan 0.000 0.467 91 Y N 1.559 121.909 120.300 0.083 0.000 2.610 91 Y HA 0.005 4.556 4.550 0.001 0.000 0.332 91 Y C 1.436 177.400 175.900 0.108 0.000 1.201 91 Y CA -0.148 57.914 58.100 -0.064 0.000 1.465 91 Y CB 0.461 38.855 38.460 -0.110 0.000 1.283 91 Y HN 0.391 nan 8.280 nan 0.000 0.563 92 D N 1.273 121.878 120.400 0.342 0.000 2.289 92 D HA -0.074 4.565 4.640 -0.000 0.000 0.207 92 D C 0.103 176.532 176.300 0.214 0.000 0.966 92 D CA 1.106 55.262 54.000 0.260 0.000 0.868 92 D CB 0.293 41.255 40.800 0.270 0.000 0.943 92 D HN 0.565 nan 8.370 nan 0.000 0.514 93 N N -0.849 117.984 118.700 0.222 0.000 2.516 93 N HA 0.051 4.790 4.740 -0.000 0.000 0.268 93 N C -2.115 173.458 175.510 0.105 0.000 1.096 93 N CA -0.381 52.762 53.050 0.154 0.000 0.954 93 N CB 1.843 40.390 38.487 0.100 0.000 1.676 93 N HN -0.164 nan 8.380 nan 0.000 0.490 94 Y N 3.360 123.660 120.300 -0.000 0.000 2.363 94 Y HA 0.349 4.900 4.550 0.002 0.000 0.325 94 Y C -0.405 175.550 175.900 0.092 0.000 0.984 94 Y CA -0.298 57.764 58.100 -0.063 0.000 1.248 94 Y CB 0.575 38.994 38.460 -0.069 0.000 1.116 94 Y HN 0.617 nan 8.280 nan 0.000 0.470 95 H N 1.838 120.782 119.070 -0.209 0.000 3.641 95 H HA 0.690 5.244 4.556 -0.004 0.000 0.241 95 H C -0.823 174.431 175.328 -0.123 0.000 1.629 95 H CA -0.629 55.370 56.048 -0.083 0.000 1.609 95 H CB 2.056 31.782 29.762 -0.059 0.000 1.016 95 H HN 0.478 nan 8.280 nan 0.000 0.866 96 S N -0.822 114.658 115.700 -0.368 0.000 2.550 96 S HA 0.088 4.558 4.470 -0.000 0.000 0.270 96 S C 0.621 175.025 174.600 -0.326 0.000 1.145 96 S CA -0.051 57.963 58.200 -0.311 0.000 0.852 96 S CB 1.238 64.297 63.200 -0.234 0.000 1.119 96 S HN 0.782 nan 8.310 nan 0.000 0.465 97 T N 0.291 114.673 114.554 -0.287 0.000 2.995 97 T HA -0.003 4.347 4.350 -0.000 0.000 0.269 97 T C 0.792 175.332 174.700 -0.266 0.000 1.091 97 T CA 1.202 63.134 62.100 -0.281 0.000 1.128 97 T CB -0.546 68.090 68.868 -0.387 0.000 0.891 97 T HN 0.673 nan 8.240 nan 0.000 0.492 98 H N 2.405 121.205 119.070 -0.450 0.000 2.820 98 H HA 0.542 5.100 4.556 0.003 0.000 0.248 98 H C -0.270 175.078 175.328 0.032 0.000 1.714 98 H CA -0.600 55.322 56.048 -0.211 0.000 1.334 98 H CB -0.539 29.092 29.762 -0.219 0.000 1.693 98 H HN 0.460 nan 8.280 nan 0.000 0.548 99 S N 0.889 116.623 115.700 0.057 0.000 2.596 99 S HA 0.138 4.608 4.470 -0.000 0.000 0.270 99 S C 0.908 175.499 174.600 -0.016 0.000 1.155 99 S CA -0.872 57.295 58.200 -0.056 0.000 0.827 99 S CB 1.660 64.735 63.200 -0.208 0.000 1.130 99 S HN 0.565 nan 8.310 nan 0.000 0.467 100 E N 0.590 120.753 120.200 -0.061 0.000 2.150 100 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 100 E C 1.102 177.628 176.600 -0.122 0.000 0.985 100 E CA 1.557 57.874 56.400 -0.137 0.000 0.814 100 E CB -0.173 29.475 29.700 -0.085 0.000 0.752 100 E HN 0.713 nan 8.360 nan 0.000 0.466 101 E N 0.829 121.018 120.200 -0.018 0.000 2.051 101 E HA -0.149 4.200 4.350 -0.000 0.000 0.192 101 E C 1.926 178.496 176.600 -0.050 0.000 0.991 101 E CA 1.158 57.538 56.400 -0.033 0.000 0.799 101 E CB -0.208 29.519 29.700 0.045 0.000 0.748 101 E HN 0.267 nan 8.360 nan 0.000 0.449 102 N N 0.350 119.061 118.700 0.019 0.000 2.120 102 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 102 N C 1.907 177.417 175.510 -0.000 0.000 1.024 102 N CA 0.790 53.882 53.050 0.069 0.000 0.852 102 N CB 0.029 38.649 38.487 0.222 0.000 1.003 102 N HN 0.065 nan 8.380 nan 0.000 0.424 103 R N 1.276 121.594 120.500 -0.304 0.000 2.070 103 R HA -0.133 4.207 4.340 -0.000 0.000 0.233 103 R C 2.093 178.216 176.300 -0.295 0.000 1.137 103 R CA 1.495 57.171 56.100 -0.706 0.000 0.945 103 R CB -0.120 29.428 30.300 -1.253 0.000 0.845 103 R HN 0.351 nan 8.270 nan 0.000 0.430 104 Q N 0.229 119.891 119.800 -0.230 0.000 2.061 104 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 104 Q C 2.295 178.237 176.000 -0.097 0.000 0.984 104 Q CA 1.839 57.557 55.803 -0.141 0.000 0.846 104 Q CB -0.141 28.515 28.738 -0.136 0.000 0.902 104 Q HN 0.386 nan 8.270 nan 0.000 0.421 105 L N -0.140 121.018 121.223 -0.109 0.000 2.141 105 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 105 L C 2.441 179.256 176.870 -0.091 0.000 1.094 105 L CA 0.658 55.444 54.840 -0.091 0.000 0.763 105 L CB -0.234 41.751 42.059 -0.123 0.000 0.908 105 L HN 0.115 nan 8.230 nan 0.000 0.437 106 S N -0.430 115.187 115.700 -0.138 0.000 2.368 106 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 106 S C 1.856 176.299 174.600 -0.262 0.000 1.029 106 S CA 1.156 59.168 58.200 -0.313 0.000 0.988 106 S CB -0.082 62.859 63.200 -0.432 0.000 0.838 106 S HN 0.439 nan 8.310 nan 0.000 0.462 107 E N 0.571 120.745 120.200 -0.044 0.000 2.072 107 E HA -0.107 4.242 4.350 -0.000 0.000 0.191 107 E C 2.094 178.785 176.600 0.150 0.000 0.985 107 E CA 0.817 57.306 56.400 0.148 0.000 0.801 107 E CB -0.205 29.559 29.700 0.106 0.000 0.750 107 E HN 0.259 nan 8.360 nan 0.000 0.452 108 L N 1.212 122.483 121.223 0.080 0.000 1.994 108 L HA -0.174 4.165 4.340 -0.000 0.000 0.208 108 L C 2.077 179.031 176.870 0.140 0.000 1.071 108 L CA 1.612 56.516 54.840 0.106 0.000 0.745 108 L CB -0.253 41.873 42.059 0.110 0.000 0.892 108 L HN 0.114 nan 8.230 nan 0.000 0.431 109 I N -1.603 119.046 120.570 0.132 0.000 2.179 109 I HA -0.331 3.839 4.170 -0.000 0.000 0.242 109 I C 2.430 178.622 176.117 0.124 0.000 1.088 109 I CA 1.680 63.064 61.300 0.140 0.000 1.357 109 I CB -0.475 37.561 38.000 0.060 0.000 1.051 109 I HN 0.390 nan 8.210 nan 0.000 0.409 110 Y N 1.732 122.040 120.300 0.013 0.000 2.128 110 Y HA -0.306 4.230 4.550 -0.023 0.000 0.284 110 Y C 2.788 178.761 175.900 0.122 0.000 1.154 110 Y CA 1.928 60.086 58.100 0.098 0.000 1.149 110 Y CB -0.410 38.184 38.460 0.224 0.000 0.976 110 Y HN 0.053 nan 8.280 nan 0.000 0.505 111 S N 0.640 116.406 115.700 0.109 0.000 2.365 111 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 111 S C 1.959 176.534 174.600 -0.041 0.000 1.039 111 S CA 1.727 59.931 58.200 0.007 0.000 1.033 111 S CB -0.356 62.897 63.200 0.089 0.000 0.887 111 S HN 0.490 nan 8.310 nan 0.000 0.447 112 R N 0.701 121.215 120.500 0.023 0.000 2.081 112 R HA 0.004 4.343 4.340 -0.000 0.000 0.235 112 R C 2.343 178.688 176.300 0.074 0.000 1.131 112 R CA 1.113 57.238 56.100 0.041 0.000 0.960 112 R CB -0.683 29.657 30.300 0.066 0.000 0.856 112 R HN 0.372 nan 8.270 nan 0.000 0.436 113 L N 0.761 122.046 121.223 0.104 0.000 2.046 113 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 113 L C 2.624 179.563 176.870 0.115 0.000 1.077 113 L CA 1.417 56.414 54.840 0.262 0.000 0.747 113 L CB -0.405 41.805 42.059 0.252 0.000 0.896 113 L HN 0.133 nan 8.230 nan 0.000 0.432 114 K N 0.081 120.406 120.400 -0.124 0.000 2.002 114 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 114 K C 2.131 178.668 176.600 -0.106 0.000 1.048 114 K CA 1.191 57.374 56.287 -0.172 0.000 0.930 114 K CB 0.032 32.303 32.500 -0.382 0.000 0.714 114 K HN 0.103 nan 8.250 nan 0.000 0.438 115 E N 0.765 120.910 120.200 -0.091 0.000 2.070 115 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 115 E C 1.420 177.943 176.600 -0.129 0.000 1.004 115 E CA 1.557 57.910 56.400 -0.079 0.000 0.805 115 E CB -0.416 29.255 29.700 -0.048 0.000 0.744 115 E HN 0.496 nan 8.360 nan 0.000 0.451 116 N N -0.373 118.231 118.700 -0.161 0.000 2.521 116 N HA 0.027 4.767 4.740 -0.000 0.000 0.188 116 N C 0.761 175.827 175.510 -0.740 0.000 1.146 116 N CA 0.340 53.168 53.050 -0.369 0.000 0.893 116 N CB 0.320 38.669 38.487 -0.229 0.000 0.975 116 N HN 0.199 nan 8.380 nan 0.000 0.451 117 G N 0.520 109.062 108.800 -0.431 0.000 2.176 117 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.252 117 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.252 117 G C 0.270 174.982 174.900 -0.313 0.000 1.024 117 G CA -0.189 44.702 45.100 -0.348 0.000 0.755 117 G HN 0.467 nan 8.290 nan 0.000 0.507 118 F N -0.379 119.642 119.950 0.118 0.000 2.693 118 F HA 0.423 4.948 4.527 -0.005 0.000 0.303 118 F C 0.985 176.941 175.800 0.260 0.000 1.097 118 F CA -0.524 57.587 58.000 0.185 0.000 1.330 118 F CB 0.488 39.710 39.000 0.371 0.000 1.067 118 F HN 0.064 nan 8.300 nan 0.000 0.565 119 I N 1.177 121.956 120.570 0.348 0.000 2.378 119 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 119 I C -0.425 175.901 176.117 0.349 0.000 0.992 119 I CA -0.764 60.775 61.300 0.399 0.000 1.154 119 I CB 1.479 39.660 38.000 0.303 0.000 1.315 119 I HN -0.148 nan 8.210 nan 0.000 0.448 120 K N 4.776 125.423 120.400 0.411 0.000 2.316 120 K HA 0.461 4.781 4.320 -0.000 0.000 0.251 120 K C -0.502 176.308 176.600 0.349 0.000 0.934 120 K CA -0.689 55.781 56.287 0.305 0.000 0.802 120 K CB 1.453 34.079 32.500 0.209 0.000 1.171 120 K HN 0.387 nan 8.250 nan 0.000 0.426 121 N N 2.384 121.196 118.700 0.187 0.000 2.456 121 N HA 0.411 5.151 4.740 -0.000 0.000 0.288 121 N C -0.844 174.691 175.510 0.041 0.000 1.059 121 N CA -0.428 52.655 53.050 0.055 0.000 0.946 121 N CB 1.564 40.030 38.487 -0.036 0.000 1.150 121 N HN 0.323 nan 8.380 nan 0.000 0.479 122 R N 0.380 120.926 120.500 0.077 0.000 2.522 122 R HA 0.218 4.558 4.340 -0.000 0.000 0.273 122 R C -1.235 175.109 176.300 0.073 0.000 1.133 122 R CA -0.426 55.674 56.100 -0.001 0.000 0.969 122 R CB 1.429 31.556 30.300 -0.289 0.000 1.235 122 R HN 0.435 nan 8.270 nan 0.000 0.433 123 T N 5.321 119.875 114.554 -0.001 0.000 2.817 123 T HA 0.441 4.791 4.350 -0.000 0.000 0.293 123 T C 0.305 174.996 174.700 -0.015 0.000 0.964 123 T CA -0.274 61.828 62.100 0.004 0.000 1.085 123 T CB 0.316 69.178 68.868 -0.010 0.000 0.921 123 T HN 0.486 nan 8.240 nan 0.000 0.502 124 I N -0.875 119.670 120.570 -0.041 0.000 3.108 124 I HA 0.832 5.001 4.170 -0.000 0.000 0.312 124 I C -0.446 175.632 176.117 -0.065 0.000 1.095 124 I CA -0.987 60.264 61.300 -0.082 0.000 1.000 124 I CB 2.374 40.267 38.000 -0.179 0.000 1.229 124 I HN 0.332 nan 8.210 nan 0.000 0.454 125 S N 1.500 117.181 115.700 -0.031 0.000 2.482 125 S HA 0.560 5.030 4.470 -0.000 0.000 0.303 125 S C -0.932 173.710 174.600 0.069 0.000 1.091 125 S CA -0.530 57.695 58.200 0.041 0.000 1.057 125 S CB 1.478 64.704 63.200 0.045 0.000 1.031 125 S HN 0.697 nan 8.310 nan 0.000 0.485 126 Q N 2.571 122.491 119.800 0.200 0.000 2.435 126 Q HA 0.481 4.820 4.340 -0.000 0.000 0.282 126 Q C -1.565 174.652 176.000 0.362 0.000 1.020 126 Q CA -0.777 55.180 55.803 0.258 0.000 0.820 126 Q CB 1.062 29.942 28.738 0.237 0.000 1.436 126 Q HN 0.604 nan 8.270 nan 0.000 0.395 127 L N 3.093 124.472 121.223 0.260 0.000 2.499 127 L HA 0.130 4.469 4.340 -0.000 0.000 0.273 127 L C -0.697 176.313 176.870 0.234 0.000 1.195 127 L CA 0.378 55.340 54.840 0.203 0.000 0.882 127 L CB 0.007 42.153 42.059 0.145 0.000 1.133 127 L HN 0.592 nan 8.230 nan 0.000 0.483 128 Y N 2.873 123.142 120.300 -0.051 0.000 2.425 128 Y HA 0.245 4.794 4.550 -0.002 0.000 0.344 128 Y C -0.395 175.406 175.900 -0.165 0.000 0.969 128 Y CA -1.101 56.845 58.100 -0.256 0.000 1.052 128 Y CB 1.615 39.745 38.460 -0.550 0.000 1.215 128 Y HN 0.497 nan 8.280 nan 0.000 0.451 129 D N 8.159 128.134 120.400 -0.709 0.000 2.411 129 D HA 0.227 4.866 4.640 -0.000 0.000 0.225 129 D C -1.935 173.978 176.300 -0.646 0.000 1.156 129 D CA -2.466 51.245 54.000 -0.481 0.000 0.874 129 D CB 1.717 42.300 40.800 -0.361 0.000 1.034 129 D HN 0.382 nan 8.370 nan 0.000 0.502 130 P HA -0.102 nan 4.420 nan 0.000 0.223 130 P C 1.028 178.297 177.300 -0.052 0.000 1.151 130 P CA 0.696 63.794 63.100 -0.004 0.000 0.787 130 P CB 0.538 32.293 31.700 0.092 0.000 0.788 131 E N 0.206 120.347 120.200 -0.099 0.000 2.112 131 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 131 E C 1.767 178.312 176.600 -0.092 0.000 0.979 131 E CA 0.794 57.151 56.400 -0.072 0.000 0.814 131 E CB -0.002 29.660 29.700 -0.063 0.000 0.762 131 E HN -0.101 nan 8.360 nan 0.000 0.460 132 K N -0.483 119.823 120.400 -0.156 0.000 2.356 132 K HA 0.115 4.435 4.320 -0.000 0.000 0.195 132 K C 0.773 177.268 176.600 -0.174 0.000 1.037 132 K CA 0.797 56.992 56.287 -0.153 0.000 1.014 132 K CB 0.810 33.206 32.500 -0.173 0.000 0.815 132 K HN 0.278 nan 8.250 nan 0.000 0.507 133 G N 3.013 111.644 108.800 -0.281 0.000 2.256 133 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.272 133 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.272 133 G C -0.060 174.673 174.900 -0.279 0.000 1.076 133 G CA 0.813 45.793 45.100 -0.200 0.000 0.882 133 G HN 0.387 nan 8.290 nan 0.000 0.497 134 M N -2.071 117.119 119.600 -0.683 0.000 2.371 134 M HA 0.806 5.285 4.480 -0.000 0.000 0.287 134 M C -0.576 175.459 176.300 -0.442 0.000 1.149 134 M CA -1.220 53.879 55.300 -0.335 0.000 0.929 134 M CB 1.372 33.869 32.600 -0.172 0.000 1.683 134 M HN -0.095 nan 8.290 nan 0.000 0.470 135 F N 2.426 122.383 119.950 0.013 0.000 2.506 135 F HA 0.442 4.968 4.527 -0.000 0.000 0.351 135 F C -0.176 175.620 175.800 -0.005 0.000 1.136 135 F CA 0.137 58.203 58.000 0.109 0.000 1.298 135 F CB 0.682 39.801 39.000 0.199 0.000 1.145 135 F HN 0.465 nan 8.300 nan 0.000 0.593 136 L N 4.672 126.015 121.223 0.200 0.000 2.305 136 L HA 0.434 4.773 4.340 -0.000 0.000 0.284 136 L C -2.369 174.639 176.870 0.230 0.000 1.013 136 L CA -2.134 52.792 54.840 0.144 0.000 0.819 136 L CB 1.352 43.478 42.059 0.112 0.000 1.227 136 L HN 0.350 nan 8.230 nan 0.000 0.417 137 P HA 0.103 nan 4.420 nan 0.000 0.272 137 P C -0.100 177.371 177.300 0.285 0.000 1.223 137 P CA -0.348 62.931 63.100 0.298 0.000 0.784 137 P CB 0.797 32.737 31.700 0.401 0.000 0.923 138 D N 1.546 122.054 120.400 0.181 0.000 2.192 138 D HA -0.239 4.401 4.640 -0.000 0.000 0.189 138 D C 1.707 178.083 176.300 0.127 0.000 1.007 138 D CA 1.655 55.739 54.000 0.140 0.000 0.859 138 D CB -0.389 40.469 40.800 0.096 0.000 0.936 138 D HN 0.534 nan 8.370 nan 0.000 0.447 139 R N -0.146 120.388 120.500 0.056 0.000 2.357 139 R HA -0.035 4.305 4.340 -0.000 0.000 0.202 139 R C 1.016 177.248 176.300 -0.114 0.000 1.047 139 R CA 0.585 56.656 56.100 -0.049 0.000 1.034 139 R CB -0.644 29.536 30.300 -0.200 0.000 0.875 139 R HN 0.196 nan 8.270 nan 0.000 0.473 140 F N 0.726 120.756 119.950 0.133 0.000 2.641 140 F HA 0.253 4.780 4.527 0.000 0.000 0.302 140 F C -0.122 175.727 175.800 0.082 0.000 1.098 140 F CA -0.506 57.566 58.000 0.119 0.000 1.318 140 F CB 1.257 40.302 39.000 0.076 0.000 1.035 140 F HN -0.208 nan 8.300 nan 0.000 0.551 141 V N 0.777 120.804 119.914 0.189 0.000 2.407 141 V HA 0.287 4.407 4.120 -0.000 0.000 0.291 141 V C -0.063 176.015 176.094 -0.026 0.000 1.018 141 V CA -1.163 61.190 62.300 0.088 0.000 0.842 141 V CB 1.604 33.486 31.823 0.100 0.000 0.996 141 V HN 0.007 nan 8.190 nan 0.000 0.426 142 K N 2.220 122.526 120.400 -0.157 0.000 2.106 142 K HA 0.877 5.197 4.320 -0.000 0.000 0.246 142 K C 0.307 176.797 176.600 -0.184 0.000 0.987 142 K CA 0.013 56.080 56.287 -0.366 0.000 0.904 142 K CB 1.954 34.144 32.500 -0.518 0.000 1.071 142 K HN 0.953 nan 8.250 nan 0.000 0.453 143 G N -0.259 108.436 108.800 -0.175 0.000 2.340 143 G HA2 0.152 4.112 3.960 -0.000 0.000 0.299 143 G HA3 0.152 4.112 3.960 -0.000 0.000 0.299 143 G C -1.523 173.330 174.900 -0.078 0.000 1.291 143 G CA -0.729 44.311 45.100 -0.100 0.000 0.841 143 G HN 0.421 nan 8.290 nan 0.000 0.500 144 T N 0.009 114.517 114.554 -0.076 0.000 2.795 144 T HA 0.433 4.783 4.350 -0.000 0.000 0.282 144 T C 0.280 174.917 174.700 -0.104 0.000 0.980 144 T CA -0.122 61.939 62.100 -0.065 0.000 1.012 144 T CB 1.168 70.000 68.868 -0.060 0.000 0.936 144 T HN 0.941 nan 8.240 nan 0.000 0.457 145 C N 7.311 126.570 119.300 -0.068 0.000 2.633 145 C HA 0.193 4.653 4.460 -0.000 0.000 0.415 145 C C -0.573 174.313 174.990 -0.173 0.000 1.393 145 C CA -1.616 57.326 59.018 -0.126 0.000 1.700 145 C CB -0.018 27.748 27.740 0.043 0.000 2.541 145 C HN 0.664 nan 8.230 nan 0.000 0.603 146 P HA -0.066 nan 4.420 nan 0.000 0.226 146 P C 0.886 178.126 177.300 -0.100 0.000 1.153 146 P CA 1.379 64.356 63.100 -0.204 0.000 0.777 146 P CB 0.084 31.620 31.700 -0.273 0.000 0.794 147 K N 0.192 120.557 120.400 -0.058 0.000 2.056 147 K HA 0.012 4.332 4.320 -0.000 0.000 0.205 147 K C 2.293 178.899 176.600 0.010 0.000 1.035 147 K CA 1.565 57.857 56.287 0.007 0.000 0.955 147 K CB -1.265 31.276 32.500 0.069 0.000 0.769 147 K HN 0.279 nan 8.250 nan 0.000 0.447 148 C N 0.576 119.889 119.300 0.022 0.000 2.799 148 C HA 0.382 4.842 4.460 -0.000 0.000 0.267 148 C C 0.407 175.401 174.990 0.006 0.000 1.257 148 C CA -0.413 58.617 59.018 0.019 0.000 1.702 148 C CB -0.659 27.101 27.740 0.033 0.000 1.934 148 C HN 0.507 nan 8.230 nan 0.000 0.594 149 K N 1.194 121.589 120.400 -0.008 0.000 3.192 149 K HA -0.135 4.185 4.320 -0.000 0.000 0.278 149 K C -0.078 176.517 176.600 -0.007 0.000 1.164 149 K CA 0.792 57.068 56.287 -0.019 0.000 0.816 149 K CB -2.052 30.438 32.500 -0.017 0.000 1.256 149 K HN 0.658 nan 8.250 nan 0.000 0.497 150 S N 1.354 117.059 115.700 0.007 0.000 2.545 150 S HA 0.359 4.829 4.470 -0.000 0.000 0.275 150 S C -1.919 172.687 174.600 0.010 0.000 1.299 150 S CA -1.173 57.036 58.200 0.016 0.000 1.048 150 S CB 1.010 64.231 63.200 0.035 0.000 0.938 150 S HN 0.073 nan 8.310 nan 0.000 0.496 151 P HA 0.314 nan 4.420 nan 0.000 0.277 151 P C -0.717 176.584 177.300 0.001 0.000 1.271 151 P CA -0.271 62.825 63.100 -0.007 0.000 0.795 151 P CB 0.170 31.864 31.700 -0.010 0.000 1.101 152 D N -2.334 118.046 120.400 -0.034 0.000 2.701 152 D HA -0.145 4.495 4.640 -0.000 0.000 0.235 152 D C -0.295 176.003 176.300 -0.003 0.000 1.155 152 D CA 1.197 55.161 54.000 -0.059 0.000 0.649 152 D CB -1.352 39.461 40.800 0.022 0.000 1.050 152 D HN 0.290 nan 8.370 nan 0.000 0.425 153 Q N -0.223 119.576 119.800 -0.002 0.000 2.256 153 Q HA 0.412 4.751 4.340 -0.000 0.000 0.254 153 Q C 0.049 176.098 176.000 0.081 0.000 0.916 153 Q CA -0.306 55.570 55.803 0.122 0.000 0.932 153 Q CB 0.734 29.569 28.738 0.160 0.000 1.207 153 Q HN 0.257 nan 8.270 nan 0.000 0.426 154 Y N -0.130 120.199 120.300 0.048 0.000 2.458 154 Y HA 0.541 5.090 4.550 -0.001 0.000 0.322 154 Y C 1.509 177.432 175.900 0.038 0.000 1.259 154 Y CA 0.539 58.656 58.100 0.029 0.000 1.302 154 Y CB 0.782 39.226 38.460 -0.027 0.000 1.314 154 Y HN 0.844 nan 8.280 nan 0.000 0.509 155 G N 1.329 110.256 108.800 0.212 0.000 2.611 155 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.301 155 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.301 155 G C 0.299 175.262 174.900 0.105 0.000 1.233 155 G CA 0.588 45.761 45.100 0.121 0.000 0.993 155 G HN 0.927 nan 8.290 nan 0.000 0.553 156 D N 1.207 121.596 120.400 -0.019 0.000 2.538 156 D HA 0.147 4.787 4.640 -0.000 0.000 0.231 156 D C 0.419 176.382 176.300 -0.561 0.000 1.229 156 D CA 0.620 54.520 54.000 -0.167 0.000 0.828 156 D CB -0.591 40.166 40.800 -0.073 0.000 1.035 156 D HN 0.861 nan 8.370 nan 0.000 0.495 157 N N -0.549 117.868 118.700 -0.472 0.000 2.484 157 N HA 0.147 4.887 4.740 -0.000 0.000 0.269 157 N C -1.720 173.684 175.510 -0.177 0.000 1.237 157 N CA -0.593 52.173 53.050 -0.474 0.000 0.838 157 N CB 1.637 39.986 38.487 -0.229 0.000 1.593 157 N HN -0.004 nan 8.380 nan 0.000 0.485 158 C N 1.174 120.430 119.300 -0.075 0.000 2.319 158 C HA 0.403 4.863 4.460 -0.000 0.000 0.335 158 C C 1.376 176.393 174.990 0.044 0.000 1.274 158 C CA -0.241 58.833 59.018 0.093 0.000 1.806 158 C CB -0.201 27.658 27.740 0.198 0.000 2.329 158 C HN 0.844 nan 8.230 nan 0.000 0.524 159 E N 2.588 122.820 120.200 0.053 0.000 2.481 159 E HA -0.039 4.310 4.350 -0.000 0.000 0.195 159 E C 1.367 177.986 176.600 0.031 0.000 1.047 159 E CA 0.516 56.934 56.400 0.029 0.000 0.867 159 E CB 0.406 30.122 29.700 0.026 0.000 0.858 159 E HN 0.735 nan 8.360 nan 0.000 0.513 160 V N 0.580 120.522 119.914 0.046 0.000 2.398 160 V HA -0.155 3.964 4.120 -0.000 0.000 0.236 160 V C 2.414 178.531 176.094 0.037 0.000 1.054 160 V CA 1.408 63.732 62.300 0.039 0.000 1.060 160 V CB -0.293 31.557 31.823 0.045 0.000 0.707 160 V HN 0.553 nan 8.190 nan 0.000 0.480 161 C N 0.874 120.204 119.300 0.050 0.000 2.696 161 C HA 0.517 4.977 4.460 -0.000 0.000 0.264 161 C C 2.001 177.016 174.990 0.042 0.000 1.288 161 C CA -0.083 58.963 59.018 0.046 0.000 1.717 161 C CB -0.760 27.013 27.740 0.056 0.000 1.893 161 C HN 1.114 nan 8.230 nan 0.000 0.577 162 G N 0.851 109.674 108.800 0.038 0.000 2.155 162 G HA2 0.026 3.986 3.960 -0.000 0.000 0.257 162 G HA3 0.026 3.986 3.960 -0.000 0.000 0.257 162 G C 0.342 175.247 174.900 0.009 0.000 0.983 162 G CA 0.488 45.598 45.100 0.016 0.000 0.676 162 G HN 1.568 nan 8.290 nan 0.000 0.528 163 A N -0.041 122.808 122.820 0.049 0.000 2.386 163 A HA 0.736 5.056 4.320 -0.000 0.000 0.248 163 A C 0.882 178.409 177.584 -0.095 0.000 1.082 163 A CA 1.168 53.242 52.037 0.062 0.000 0.789 163 A CB 0.369 19.485 19.000 0.194 0.000 1.025 163 A HN 1.773 nan 8.150 nan 0.000 0.490 164 T N -0.778 113.708 114.554 -0.114 0.000 2.885 164 T HA 0.779 5.129 4.350 -0.000 0.000 0.285 164 T C -0.671 173.911 174.700 -0.197 0.000 1.019 164 T CA -0.382 61.528 62.100 -0.317 0.000 1.010 164 T CB 1.115 69.894 68.868 -0.147 0.000 1.022 164 T HN 1.342 nan 8.240 nan 0.000 0.466 165 Y N -1.534 118.782 120.300 0.027 0.000 2.779 165 Y HA 0.692 5.241 4.550 -0.001 0.000 0.340 165 Y C -0.468 175.450 175.900 0.030 0.000 1.252 165 Y CA -1.461 56.655 58.100 0.026 0.000 1.072 165 Y CB 0.314 38.787 38.460 0.022 0.000 1.343 165 Y HN 0.861 nan 8.280 nan 0.000 0.450 166 S N 1.327 117.200 115.700 0.288 0.000 2.537 166 S HA 0.395 4.865 4.470 -0.000 0.000 0.275 166 S C -1.967 172.789 174.600 0.260 0.000 1.272 166 S CA -1.164 57.154 58.200 0.198 0.000 1.050 166 S CB 1.320 64.594 63.200 0.124 0.000 0.961 166 S HN 0.560 nan 8.310 nan 0.000 0.496 167 P HA -0.162 nan 4.420 nan 0.000 0.219 167 P C 1.440 178.806 177.300 0.110 0.000 1.144 167 P CA 1.651 64.864 63.100 0.188 0.000 0.806 167 P CB -0.695 31.093 31.700 0.146 0.000 0.771 168 T N -3.872 110.738 114.554 0.094 0.000 3.163 168 T HA -0.005 4.344 4.350 -0.000 0.000 0.260 168 T C 1.431 176.142 174.700 0.020 0.000 1.156 168 T CA 0.701 62.834 62.100 0.054 0.000 1.072 168 T CB -0.602 68.300 68.868 0.057 0.000 0.937 168 T HN 0.202 nan 8.240 nan 0.000 0.528 169 E N -0.016 120.189 120.200 0.009 0.000 2.476 169 E HA 0.330 4.680 4.350 -0.000 0.000 0.199 169 E C 0.131 176.614 176.600 -0.195 0.000 1.021 169 E CA -0.332 56.025 56.400 -0.072 0.000 0.907 169 E CB 0.220 29.889 29.700 -0.052 0.000 0.974 169 E HN 0.516 nan 8.360 nan 0.000 0.489 170 L N 1.772 122.891 121.223 -0.174 0.000 2.456 170 L HA 0.112 4.452 4.340 -0.000 0.000 0.272 170 L C 0.310 177.099 176.870 -0.134 0.000 1.189 170 L CA 0.014 54.729 54.840 -0.209 0.000 0.846 170 L CB 0.616 42.619 42.059 -0.093 0.000 1.111 170 L HN 0.049 nan 8.230 nan 0.000 0.475 171 I N 3.727 124.214 120.570 -0.138 0.000 2.416 171 I HA 0.002 4.172 4.170 -0.000 0.000 0.288 171 I C 0.401 176.477 176.117 -0.069 0.000 1.051 171 I CA 0.071 61.317 61.300 -0.091 0.000 1.375 171 I CB 0.287 38.237 38.000 -0.084 0.000 1.407 171 I HN 0.746 nan 8.210 nan 0.000 0.516 172 E N 4.597 124.766 120.200 -0.052 0.000 2.287 172 E HA -0.141 4.209 4.350 -0.000 0.000 0.229 172 E C -2.226 174.347 176.600 -0.045 0.000 1.194 172 E CA -0.396 55.978 56.400 -0.043 0.000 0.704 172 E CB -1.405 28.269 29.700 -0.043 0.000 1.216 172 E HN 0.425 nan 8.360 nan 0.000 0.381 173 P HA -0.016 nan 4.420 nan 0.000 0.266 173 P C -0.341 176.941 177.300 -0.030 0.000 1.195 173 P CA 0.714 63.796 63.100 -0.031 0.000 0.768 173 P CB 0.767 32.462 31.700 -0.009 0.000 0.838 174 K N 1.366 121.742 120.400 -0.039 0.000 2.464 174 K HA 0.351 4.671 4.320 -0.000 0.000 0.253 174 K C -0.764 175.822 176.600 -0.024 0.000 0.933 174 K CA -0.672 55.593 56.287 -0.036 0.000 0.801 174 K CB 1.870 34.338 32.500 -0.052 0.000 1.271 174 K HN 0.330 nan 8.250 nan 0.000 0.430 175 S N 2.576 118.269 115.700 -0.012 0.000 2.505 175 S HA 0.096 4.565 4.470 -0.000 0.000 0.276 175 S C 0.999 175.617 174.600 0.031 0.000 1.274 175 S CA -0.610 57.597 58.200 0.012 0.000 1.053 175 S CB 0.974 64.160 63.200 -0.023 0.000 0.919 175 S HN 0.452 nan 8.310 nan 0.000 0.490 176 V N 5.522 125.496 119.914 0.100 0.000 2.970 176 V HA -0.065 4.055 4.120 -0.000 0.000 0.260 176 V C 2.018 178.195 176.094 0.138 0.000 1.100 176 V CA 1.305 63.691 62.300 0.143 0.000 1.122 176 V CB -0.217 31.773 31.823 0.279 0.000 0.721 176 V HN 0.852 nan 8.190 nan 0.000 0.483 177 V N 0.298 120.267 119.914 0.092 0.000 2.788 177 V HA -0.054 4.066 4.120 -0.000 0.000 0.251 177 V C 2.040 178.126 176.094 -0.014 0.000 1.068 177 V CA 1.834 64.145 62.300 0.018 0.000 1.090 177 V CB 0.294 32.066 31.823 -0.084 0.000 0.710 177 V HN 0.750 nan 8.190 nan 0.000 0.467 178 S N -2.233 113.454 115.700 -0.021 0.000 2.648 178 S HA 0.387 4.857 4.470 -0.000 0.000 0.270 178 S C 1.481 176.068 174.600 -0.021 0.000 1.080 178 S CA 0.902 59.083 58.200 -0.030 0.000 1.159 178 S CB 1.257 64.424 63.200 -0.055 0.000 1.091 178 S HN 1.073 nan 8.310 nan 0.000 0.605 179 G N 1.425 110.216 108.800 -0.016 0.000 2.175 179 G HA2 -0.032 3.927 3.960 -0.000 0.000 0.244 179 G HA3 -0.032 3.927 3.960 -0.000 0.000 0.244 179 G C 0.360 175.246 174.900 -0.024 0.000 0.982 179 G CA 0.031 45.121 45.100 -0.017 0.000 0.641 179 G HN 1.371 nan 8.290 nan 0.000 0.527 180 A N -0.066 122.736 122.820 -0.030 0.000 2.304 180 A HA 0.717 5.037 4.320 -0.000 0.000 0.271 180 A C 0.698 178.265 177.584 -0.029 0.000 1.091 180 A CA 0.860 52.878 52.037 -0.032 0.000 0.812 180 A CB 0.436 19.409 19.000 -0.045 0.000 1.056 180 A HN 0.736 nan 8.150 nan 0.000 0.489 181 T N 4.208 118.749 114.554 -0.022 0.000 2.727 181 T HA 0.418 4.768 4.350 -0.000 0.000 0.295 181 T C -2.171 172.523 174.700 -0.009 0.000 0.915 181 T CA -0.540 61.551 62.100 -0.015 0.000 1.066 181 T CB 0.288 69.150 68.868 -0.010 0.000 0.891 181 T HN 0.557 nan 8.240 nan 0.000 0.516 182 P HA 0.285 nan 4.420 nan 0.000 0.271 182 P C -0.559 176.761 177.300 0.032 0.000 1.233 182 P CA -0.356 62.748 63.100 0.007 0.000 0.789 182 P CB 0.617 32.329 31.700 0.020 0.000 0.951 183 V N -2.277 117.674 119.914 0.062 0.000 3.159 183 V HA 0.545 4.665 4.120 -0.000 0.000 0.308 183 V C -0.207 175.942 176.094 0.092 0.000 1.190 183 V CA -1.222 61.118 62.300 0.067 0.000 1.037 183 V CB 2.022 33.882 31.823 0.061 0.000 1.060 183 V HN 0.269 nan 8.190 nan 0.000 0.437 184 M N 2.557 122.201 119.600 0.073 0.000 2.242 184 M HA 0.612 5.092 4.480 -0.000 0.000 0.344 184 M C -0.160 176.183 176.300 0.072 0.000 1.140 184 M CA 0.457 55.811 55.300 0.091 0.000 1.160 184 M CB 0.770 33.410 32.600 0.067 0.000 1.491 184 M HN 0.999 nan 8.290 nan 0.000 0.459 185 R N 0.960 121.540 120.500 0.134 0.000 2.629 185 R HA 0.352 4.691 4.340 -0.000 0.000 0.266 185 R C -1.728 174.735 176.300 0.272 0.000 1.051 185 R CA -0.643 55.514 56.100 0.094 0.000 0.895 185 R CB 1.591 31.759 30.300 -0.220 0.000 1.246 185 R HN 0.564 nan 8.270 nan 0.000 0.459 186 D N 0.453 120.950 120.400 0.162 0.000 2.294 186 D HA 0.498 5.138 4.640 -0.000 0.000 0.250 186 D C -1.053 175.344 176.300 0.162 0.000 1.058 186 D CA 0.263 54.339 54.000 0.127 0.000 0.950 186 D CB 1.891 42.724 40.800 0.054 0.000 1.158 186 D HN 0.338 nan 8.370 nan 0.000 0.453 187 S N 0.181 115.909 115.700 0.048 0.000 2.548 187 S HA 0.222 4.692 4.470 -0.000 0.000 0.278 187 S C -1.444 173.191 174.600 0.058 0.000 1.150 187 S CA -0.834 57.383 58.200 0.029 0.000 0.907 187 S CB 1.096 64.195 63.200 -0.169 0.000 1.108 187 S HN 0.394 nan 8.310 nan 0.000 0.459 188 E N 3.014 123.230 120.200 0.027 0.000 2.289 188 E HA 0.344 4.694 4.350 -0.000 0.000 0.278 188 E C -0.713 175.862 176.600 -0.041 0.000 1.032 188 E CA -0.145 56.237 56.400 -0.029 0.000 0.854 188 E CB 0.507 30.131 29.700 -0.128 0.000 1.046 188 E HN 0.663 nan 8.360 nan 0.000 0.409 189 H N 3.241 122.208 119.070 -0.173 0.000 2.731 189 H HA 0.310 4.868 4.556 0.003 0.000 0.368 189 H C -0.944 174.261 175.328 -0.205 0.000 1.168 189 H CA -0.922 55.024 56.048 -0.170 0.000 1.181 189 H CB 1.114 30.827 29.762 -0.083 0.000 1.743 189 H HN 0.459 nan 8.280 nan 0.000 0.547 190 F N 1.542 121.560 119.950 0.113 0.000 2.420 190 F HA 0.301 4.838 4.527 0.017 0.000 0.342 190 F C -0.471 175.438 175.800 0.183 0.000 1.113 190 F CA -0.509 57.649 58.000 0.262 0.000 1.059 190 F CB 0.813 39.971 39.000 0.263 0.000 1.128 190 F HN 0.269 nan 8.300 nan 0.000 0.475 191 F N 2.719 122.955 119.950 0.477 0.000 2.532 191 F HA 0.404 4.932 4.527 0.000 0.000 0.321 191 F C -0.494 175.633 175.800 0.544 0.000 1.089 191 F CA -1.254 57.028 58.000 0.470 0.000 0.926 191 F CB 1.466 40.645 39.000 0.299 0.000 1.168 191 F HN 0.229 nan 8.300 nan 0.000 0.459 192 F N 2.423 122.737 119.950 0.607 0.000 2.411 192 F HA 0.282 4.810 4.527 0.002 0.000 0.350 192 F C 0.547 176.623 175.800 0.458 0.000 1.114 192 F CA -1.250 57.047 58.000 0.495 0.000 1.135 192 F CB 0.639 39.914 39.000 0.458 0.000 1.120 192 F HN 0.411 nan 8.300 nan 0.000 0.495 193 D N 6.133 126.429 120.400 -0.173 0.000 2.767 193 D HA -0.001 4.639 4.640 -0.000 0.000 0.231 193 D C 1.397 177.463 176.300 -0.389 0.000 1.105 193 D CA 0.139 54.047 54.000 -0.154 0.000 1.024 193 D CB -0.258 40.580 40.800 0.062 0.000 1.123 193 D HN 0.630 nan 8.370 nan 0.000 0.470 194 L N 3.198 124.195 121.223 -0.376 0.000 2.043 194 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 194 L C -0.954 175.975 176.870 0.099 0.000 1.075 194 L CA 1.939 56.706 54.840 -0.121 0.000 0.752 194 L CB -1.191 41.040 42.059 0.287 0.000 0.891 194 L HN 0.216 nan 8.230 nan 0.000 0.432 195 P HA -0.131 nan 4.420 nan 0.000 0.218 195 P C 1.480 178.797 177.300 0.028 0.000 1.146 195 P CA 1.618 64.762 63.100 0.074 0.000 0.813 195 P CB -0.125 31.599 31.700 0.040 0.000 0.778 196 S N -2.288 113.383 115.700 -0.048 0.000 2.607 196 S HA 0.087 4.557 4.470 -0.000 0.000 0.224 196 S C 0.734 175.067 174.600 -0.445 0.000 0.969 196 S CA 0.532 58.599 58.200 -0.221 0.000 0.927 196 S CB -0.769 62.276 63.200 -0.259 0.000 0.772 196 S HN 0.176 nan 8.310 nan 0.000 0.533 197 F N 0.605 120.485 119.950 -0.117 0.000 2.706 197 F HA 0.172 4.698 4.527 -0.002 0.000 0.313 197 F C 2.164 177.953 175.800 -0.018 0.000 1.096 197 F CA -0.122 57.812 58.000 -0.109 0.000 1.219 197 F CB -0.183 38.714 39.000 -0.172 0.000 1.051 197 F HN 0.170 nan 8.300 nan 0.000 0.568 198 S N 0.114 115.907 115.700 0.155 0.000 2.365 198 S HA -0.271 4.198 4.470 -0.000 0.000 0.225 198 S C 2.056 176.646 174.600 -0.017 0.000 1.039 198 S CA 1.740 60.028 58.200 0.146 0.000 1.033 198 S CB -0.474 62.802 63.200 0.126 0.000 0.887 198 S HN 0.445 nan 8.310 nan 0.000 0.447 199 E N 0.798 120.975 120.200 -0.037 0.000 2.077 199 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 199 E C 2.074 178.653 176.600 -0.036 0.000 0.989 199 E CA 1.345 57.702 56.400 -0.072 0.000 0.800 199 E CB -0.339 29.327 29.700 -0.057 0.000 0.746 199 E HN 0.592 nan 8.360 nan 0.000 0.452 200 M N 0.685 120.296 119.600 0.018 0.000 2.117 200 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 200 M C 2.254 178.631 176.300 0.130 0.000 1.065 200 M CA 1.189 56.526 55.300 0.061 0.000 1.114 200 M CB -0.576 32.070 32.600 0.076 0.000 1.361 200 M HN 0.126 nan 8.290 nan 0.000 0.408 201 L N -0.076 121.251 121.223 0.173 0.000 2.083 201 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 201 L C 2.678 179.741 176.870 0.321 0.000 1.083 201 L CA 1.183 56.232 54.840 0.348 0.000 0.752 201 L CB -0.699 41.646 42.059 0.478 0.000 0.899 201 L HN 0.408 nan 8.230 nan 0.000 0.433 202 Q N -0.305 119.436 119.800 -0.099 0.000 2.050 202 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 202 Q C 2.451 178.419 176.000 -0.053 0.000 0.980 202 Q CA 1.726 57.322 55.803 -0.345 0.000 0.840 202 Q CB -0.208 28.193 28.738 -0.562 0.000 0.898 202 Q HN 0.570 nan 8.270 nan 0.000 0.424 203 A N 0.111 122.934 122.820 0.006 0.000 1.930 203 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 203 A C 1.721 179.378 177.584 0.121 0.000 1.175 203 A CA 1.171 53.233 52.037 0.043 0.000 0.627 203 A CB -0.925 18.101 19.000 0.043 0.000 0.815 203 A HN 0.589 nan 8.150 nan 0.000 0.443 204 W N 1.758 123.056 121.300 -0.003 0.000 2.379 204 W HA -0.204 4.458 4.660 0.004 0.000 0.307 204 W C 2.564 179.100 176.519 0.030 0.000 1.200 204 W CA 2.925 60.276 57.345 0.010 0.000 1.297 204 W CB -0.674 28.797 29.460 0.018 0.000 1.140 204 W HN 0.402 nan 8.180 nan 0.000 0.507 205 T N -1.466 113.108 114.554 0.033 0.000 2.915 205 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 205 T C 1.801 176.419 174.700 -0.137 0.000 1.071 205 T CA 1.239 63.249 62.100 -0.151 0.000 1.132 205 T CB -0.476 68.492 68.868 0.168 0.000 0.878 205 T HN 0.218 nan 8.240 nan 0.000 0.479 206 R N 0.991 121.455 120.500 -0.061 0.000 2.313 206 R HA 0.229 4.569 4.340 -0.000 0.000 0.199 206 R C 0.852 177.102 176.300 -0.083 0.000 0.958 206 R CA 0.136 56.200 56.100 -0.059 0.000 1.047 206 R CB 0.119 30.399 30.300 -0.032 0.000 0.955 206 R HN 0.262 nan 8.270 nan 0.000 0.481 207 S N 0.928 116.551 115.700 -0.128 0.000 3.324 207 S HA 0.114 4.583 4.470 -0.000 0.000 0.229 207 S C 0.449 174.962 174.600 -0.145 0.000 1.417 207 S CA 0.018 58.150 58.200 -0.114 0.000 1.211 207 S CB 0.597 63.742 63.200 -0.091 0.000 1.157 207 S HN 0.553 nan 8.310 nan 0.000 0.491 208 G N 1.230 109.955 108.800 -0.126 0.000 2.293 208 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.271 208 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.271 208 G C 0.625 175.448 174.900 -0.129 0.000 0.857 208 G CA 0.419 45.451 45.100 -0.113 0.000 1.221 208 G HN 0.686 nan 8.290 nan 0.000 0.445 209 A N 1.208 123.912 122.820 -0.193 0.000 2.080 209 A HA 0.659 4.979 4.320 -0.000 0.000 0.211 209 A C 1.439 178.936 177.584 -0.146 0.000 1.708 209 A CA 0.534 52.460 52.037 -0.185 0.000 0.825 209 A CB -0.109 18.702 19.000 -0.316 0.000 1.261 209 A HN 0.847 nan 8.150 nan 0.000 0.573 210 L N 1.222 122.325 121.223 -0.199 0.000 2.516 210 L HA 0.060 4.400 4.340 -0.000 0.000 0.288 210 L C 0.193 177.006 176.870 -0.095 0.000 1.246 210 L CA -0.233 54.522 54.840 -0.142 0.000 0.844 210 L CB -0.268 41.697 42.059 -0.157 0.000 1.106 210 L HN 0.443 nan 8.230 nan 0.000 0.509 211 Q N 0.844 120.599 119.800 -0.074 0.000 2.349 211 Q HA -0.093 4.247 4.340 -0.000 0.000 0.287 211 Q C 1.045 176.996 176.000 -0.081 0.000 1.044 211 Q CA 0.302 56.061 55.803 -0.074 0.000 0.918 211 Q CB 0.627 29.320 28.738 -0.075 0.000 1.242 211 Q HN 0.572 nan 8.270 nan 0.000 0.405 212 E N 1.749 121.902 120.200 -0.078 0.000 2.114 212 E HA -0.349 4.001 4.350 -0.000 0.000 0.199 212 E C 1.301 177.850 176.600 -0.085 0.000 1.008 212 E CA 1.941 58.295 56.400 -0.076 0.000 0.810 212 E CB 0.234 29.893 29.700 -0.068 0.000 0.739 212 E HN 0.577 nan 8.360 nan 0.000 0.456 213 Q N -0.466 119.282 119.800 -0.087 0.000 2.170 213 Q HA -0.118 4.221 4.340 -0.000 0.000 0.203 213 Q C 2.144 178.073 176.000 -0.118 0.000 0.976 213 Q CA 1.385 57.129 55.803 -0.098 0.000 0.858 213 Q CB 0.033 28.717 28.738 -0.089 0.000 0.907 213 Q HN 0.174 nan 8.270 nan 0.000 0.433 214 V N 0.625 120.479 119.914 -0.101 0.000 2.302 214 V HA -0.188 3.932 4.120 -0.000 0.000 0.243 214 V C 2.198 178.218 176.094 -0.123 0.000 1.036 214 V CA 1.625 63.869 62.300 -0.093 0.000 1.020 214 V CB -1.019 30.775 31.823 -0.048 0.000 0.657 214 V HN 0.432 nan 8.190 nan 0.000 0.453 215 A N 0.433 123.193 122.820 -0.100 0.000 2.024 215 A HA -0.251 4.068 4.320 -0.000 0.000 0.220 215 A C 1.979 179.502 177.584 -0.102 0.000 1.164 215 A CA 2.204 54.192 52.037 -0.081 0.000 0.643 215 A CB -0.675 18.280 19.000 -0.074 0.000 0.806 215 A HN 0.609 nan 8.150 nan 0.000 0.451 216 N N 0.013 118.631 118.700 -0.136 0.000 2.216 216 N HA -0.070 4.670 4.740 -0.000 0.000 0.183 216 N C 1.574 176.921 175.510 -0.273 0.000 1.017 216 N CA 1.241 54.199 53.050 -0.153 0.000 0.861 216 N CB -0.191 38.219 38.487 -0.128 0.000 0.986 216 N HN 0.472 nan 8.380 nan 0.000 0.428 217 K N 0.642 120.792 120.400 -0.416 0.000 2.097 217 K HA 0.045 4.365 4.320 -0.000 0.000 0.205 217 K C 1.913 177.796 176.600 -1.194 0.000 1.050 217 K CA 0.685 56.487 56.287 -0.809 0.000 0.938 217 K CB -0.233 31.708 32.500 -0.931 0.000 0.718 217 K HN 0.316 nan 8.250 nan 0.000 0.442 218 M N 0.858 120.023 119.600 -0.725 0.000 2.159 218 M HA -0.177 4.303 4.480 -0.000 0.000 0.263 218 M C 2.260 178.426 176.300 -0.225 0.000 1.063 218 M CA 1.463 56.543 55.300 -0.366 0.000 1.110 218 M CB -0.397 32.166 32.600 -0.060 0.000 1.374 218 M HN 0.015 nan 8.290 nan 0.000 0.411 219 Q N 1.092 120.845 119.800 -0.077 0.000 2.096 219 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 219 Q C 1.636 177.670 176.000 0.056 0.000 0.982 219 Q CA 1.830 57.695 55.803 0.105 0.000 0.850 219 Q CB -0.219 28.539 28.738 0.034 0.000 0.901 219 Q HN 0.546 nan 8.270 nan 0.000 0.422 220 E N -1.489 118.634 120.200 -0.128 0.000 2.106 220 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 220 E C 1.701 178.344 176.600 0.072 0.000 0.984 220 E CA 0.839 57.192 56.400 -0.078 0.000 0.806 220 E CB -0.222 29.355 29.700 -0.205 0.000 0.750 220 E HN 0.463 nan 8.360 nan 0.000 0.458 221 W N 0.326 121.631 121.300 0.008 0.000 2.388 221 W HA -0.053 4.608 4.660 0.001 0.000 0.294 221 W C 1.948 178.479 176.519 0.019 0.000 1.212 221 W CA 0.590 57.940 57.345 0.008 0.000 1.271 221 W CB -1.102 28.300 29.460 -0.097 0.000 1.126 221 W HN 0.082 nan 8.180 nan 0.000 0.535 222 F N 0.497 120.636 119.950 0.315 0.000 2.146 222 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 222 F C 2.454 178.348 175.800 0.156 0.000 1.096 222 F CA 1.580 59.703 58.000 0.205 0.000 1.275 222 F CB -0.626 38.459 39.000 0.143 0.000 1.008 222 F HN -0.112 nan 8.300 nan 0.000 0.480 223 E N 0.094 120.484 120.200 0.318 0.000 2.085 223 E HA -0.207 4.142 4.350 -0.000 0.000 0.194 223 E C 2.201 178.908 176.600 0.178 0.000 0.994 223 E CA 1.485 58.005 56.400 0.199 0.000 0.801 223 E CB -0.071 29.712 29.700 0.138 0.000 0.743 223 E HN 0.213 nan 8.360 nan 0.000 0.453 224 S N -0.767 115.055 115.700 0.203 0.000 2.423 224 S HA 0.072 4.542 4.470 -0.000 0.000 0.231 224 S C 0.567 175.272 174.600 0.175 0.000 1.014 224 S CA 0.673 58.982 58.200 0.181 0.000 0.965 224 S CB 0.207 63.539 63.200 0.220 0.000 0.785 224 S HN 0.582 nan 8.310 nan 0.000 0.495 225 G N 0.756 109.689 108.800 0.221 0.000 2.907 225 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.686 225 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.686 225 G C -0.841 174.186 174.900 0.211 0.000 1.115 225 G CA -0.970 44.249 45.100 0.199 0.000 0.760 225 G HN 0.294 nan 8.290 nan 0.000 0.620 226 L N 2.136 123.492 121.223 0.223 0.000 2.395 226 L HA 0.549 4.889 4.340 -0.000 0.000 0.269 226 L C 0.752 177.691 176.870 0.116 0.000 1.133 226 L CA -0.840 54.139 54.840 0.232 0.000 0.812 226 L CB 1.058 43.275 42.059 0.263 0.000 1.125 226 L HN 0.574 nan 8.230 nan 0.000 0.452 227 Q N 1.410 121.235 119.800 0.042 0.000 2.359 227 Q HA 0.418 4.758 4.340 -0.000 0.000 0.275 227 Q C -1.039 174.820 176.000 -0.235 0.000 1.082 227 Q CA -0.827 54.873 55.803 -0.171 0.000 0.849 227 Q CB 2.219 30.723 28.738 -0.391 0.000 1.377 227 Q HN 0.528 nan 8.270 nan 0.000 0.452 228 Q N 0.193 119.887 119.800 -0.175 0.000 2.354 228 Q HA 0.235 4.575 4.340 -0.000 0.000 0.244 228 Q C -1.001 175.004 176.000 0.008 0.000 0.969 228 Q CA 0.155 55.983 55.803 0.042 0.000 0.885 228 Q CB 0.791 29.598 28.738 0.115 0.000 1.241 228 Q HN 0.404 nan 8.270 nan 0.000 0.461 229 W N 0.885 122.517 121.300 0.554 0.000 2.702 229 W HA 0.185 4.844 4.660 -0.002 0.000 0.331 229 W C -0.428 176.369 176.519 0.464 0.000 1.049 229 W CA -0.672 56.976 57.345 0.505 0.000 1.230 229 W CB 1.255 30.946 29.460 0.385 0.000 1.408 229 W HN 0.495 nan 8.180 nan 0.000 0.492 230 D N 3.129 123.786 120.400 0.428 0.000 2.417 230 D HA 0.097 4.737 4.640 -0.000 0.000 0.250 230 D C 0.367 176.893 176.300 0.376 0.000 1.166 230 D CA 0.221 54.106 54.000 -0.191 0.000 0.881 230 D CB 0.872 41.531 40.800 -0.234 0.000 1.164 230 D HN 0.405 nan 8.370 nan 0.000 0.467 231 I N 0.500 121.259 120.570 0.316 0.000 4.050 231 I HA 0.277 4.446 4.170 -0.000 0.000 0.327 231 I C -0.096 176.226 176.117 0.342 0.000 1.473 231 I CA -0.536 61.069 61.300 0.510 0.000 1.124 231 I CB 0.142 38.509 38.000 0.613 0.000 1.129 231 I HN 0.168 nan 8.210 nan 0.000 0.428 232 S N 0.226 115.989 115.700 0.106 0.000 2.599 232 S HA 0.823 5.293 4.470 -0.000 0.000 0.294 232 S C -0.377 174.008 174.600 -0.358 0.000 1.094 232 S CA -0.790 57.351 58.200 -0.099 0.000 0.931 232 S CB 2.512 65.673 63.200 -0.065 0.000 1.093 232 S HN 0.182 nan 8.310 nan 0.000 0.488 233 R N 0.704 120.954 120.500 -0.416 0.000 2.774 233 R HA 0.537 4.877 4.340 -0.000 0.000 0.272 233 R C -1.479 174.631 176.300 -0.316 0.000 1.000 233 R CA -0.569 55.243 56.100 -0.480 0.000 0.906 233 R CB 1.619 31.422 30.300 -0.828 0.000 1.227 233 R HN 0.798 nan 8.270 nan 0.000 0.468 234 D N 0.318 120.625 120.400 -0.155 0.000 2.277 234 D HA 0.450 5.090 4.640 -0.000 0.000 0.250 234 D C -0.254 176.145 176.300 0.165 0.000 1.032 234 D CA -0.365 53.673 54.000 0.063 0.000 0.947 234 D CB 1.919 42.830 40.800 0.184 0.000 1.159 234 D HN 0.503 nan 8.370 nan 0.000 0.460 235 A N 1.745 124.725 122.820 0.267 0.000 2.351 235 A HA 0.425 4.745 4.320 -0.000 0.000 0.257 235 A C -2.133 175.559 177.584 0.181 0.000 1.087 235 A CA -0.890 51.282 52.037 0.225 0.000 0.798 235 A CB -0.128 19.080 19.000 0.347 0.000 1.033 235 A HN 0.333 nan 8.150 nan 0.000 0.488 236 P HA 0.362 nan 4.420 nan 0.000 0.276 236 P C -1.316 175.973 177.300 -0.019 0.000 1.230 236 P CA 0.401 63.514 63.100 0.022 0.000 0.776 236 P CB 0.473 32.170 31.700 -0.006 0.000 0.888 237 Y N 2.108 122.155 120.300 -0.421 0.000 2.592 237 Y HA 0.460 5.009 4.550 -0.003 0.000 0.334 237 Y C -1.748 173.857 175.900 -0.491 0.000 1.136 237 Y CA -1.322 56.468 58.100 -0.518 0.000 1.042 237 Y CB 1.725 39.720 38.460 -0.776 0.000 1.325 237 Y HN 0.223 nan 8.280 nan 0.000 0.457 238 F N 4.767 124.195 119.950 -0.870 0.000 2.313 238 F HA 0.756 5.287 4.527 0.006 0.000 0.369 238 F C -0.035 175.349 175.800 -0.694 0.000 1.109 238 F CA 0.002 57.639 58.000 -0.604 0.000 1.132 238 F CB 0.315 39.034 39.000 -0.467 0.000 1.291 238 F HN 0.637 nan 8.300 nan 0.000 0.496 239 G N 4.259 112.534 108.800 -0.876 0.000 2.364 239 G HA2 0.245 4.205 3.960 -0.000 0.000 0.286 239 G HA3 0.245 4.205 3.960 -0.000 0.000 0.286 239 G C -1.835 172.825 174.900 -0.399 0.000 1.241 239 G CA -0.911 43.462 45.100 -1.212 0.000 0.887 239 G HN 0.297 nan 8.290 nan 0.000 0.484 240 F N 1.091 121.049 119.950 0.013 0.000 2.421 240 F HA 0.518 5.063 4.527 0.030 0.000 0.337 240 F C 0.781 176.549 175.800 -0.053 0.000 1.105 240 F CA -0.678 57.388 58.000 0.110 0.000 1.049 240 F CB 2.002 41.122 39.000 0.199 0.000 1.139 240 F HN 0.316 nan 8.300 nan 0.000 0.479 241 E N 2.523 122.635 120.200 -0.147 0.000 2.373 241 E HA 0.248 4.597 4.350 -0.000 0.000 0.267 241 E C -0.552 175.632 176.600 -0.694 0.000 1.032 241 E CA -0.419 55.565 56.400 -0.693 0.000 0.889 241 E CB 0.968 30.297 29.700 -0.619 0.000 0.984 241 E HN 0.432 nan 8.360 nan 0.000 0.425 242 I N 5.724 125.705 120.570 -0.982 0.000 2.496 242 I HA 0.116 4.285 4.170 -0.000 0.000 0.285 242 I C -2.029 173.708 176.117 -0.633 0.000 1.080 242 I CA -2.020 58.552 61.300 -1.214 0.000 1.404 242 I CB 0.711 37.891 38.000 -1.367 0.000 1.403 242 I HN 0.309 nan 8.210 nan 0.000 0.539 243 P HA 0.055 nan 4.420 nan 0.000 0.265 243 P C -0.333 176.890 177.300 -0.128 0.000 1.193 243 P CA 0.262 63.264 63.100 -0.162 0.000 0.765 243 P CB 0.204 31.907 31.700 0.006 0.000 0.823 244 N N 0.244 118.894 118.700 -0.082 0.000 2.800 244 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 244 N C -0.434 175.056 175.510 -0.033 0.000 1.078 244 N CA 0.831 53.863 53.050 -0.031 0.000 0.804 244 N CB -1.346 37.155 38.487 0.025 0.000 1.135 244 N HN 0.531 nan 8.380 nan 0.000 0.565 245 A N -0.418 122.333 122.820 -0.114 0.000 3.266 245 A HA 0.480 4.800 4.320 -0.000 0.000 0.310 245 A C -2.674 174.840 177.584 -0.117 0.000 1.066 245 A CA -0.968 51.031 52.037 -0.063 0.000 0.839 245 A CB 0.709 19.633 19.000 -0.127 0.000 1.192 245 A HN -0.067 nan 8.150 nan 0.000 0.496 246 P HA 0.288 nan 4.420 nan 0.000 0.262 246 P C 1.256 178.518 177.300 -0.063 0.000 1.182 246 P CA 2.188 65.236 63.100 -0.086 0.000 0.761 246 P CB 0.838 32.517 31.700 -0.034 0.000 0.795 247 G N 1.518 110.262 108.800 -0.092 0.000 2.217 247 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.246 247 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.246 247 G C -0.016 174.888 174.900 0.007 0.000 0.990 247 G CA -0.170 44.939 45.100 0.016 0.000 0.627 247 G HN 0.507 nan 8.290 nan 0.000 0.522 248 K N 0.200 120.504 120.400 -0.161 0.000 2.159 248 K HA 0.726 5.046 4.320 -0.000 0.000 0.266 248 K C -0.856 175.467 176.600 -0.463 0.000 0.975 248 K CA -0.579 55.597 56.287 -0.185 0.000 0.865 248 K CB 1.482 33.924 32.500 -0.098 0.000 1.087 248 K HN 0.258 nan 8.250 nan 0.000 0.446 249 Y N 0.204 120.280 120.300 -0.374 0.000 2.562 249 Y HA 0.388 4.944 4.550 0.009 0.000 0.343 249 Y C 0.053 175.693 175.900 -0.433 0.000 1.025 249 Y CA -1.052 56.797 58.100 -0.418 0.000 1.082 249 Y CB 1.243 39.491 38.460 -0.353 0.000 1.264 249 Y HN 0.369 nan 8.280 nan 0.000 0.478 250 F N 2.142 122.087 119.950 -0.010 0.000 2.467 250 F HA 0.096 4.606 4.527 -0.028 0.000 0.362 250 F C 0.153 175.981 175.800 0.047 0.000 1.090 250 F CA -0.251 57.752 58.000 0.005 0.000 1.202 250 F CB 0.192 39.223 39.000 0.052 0.000 1.113 250 F HN 0.414 nan 8.300 nan 0.000 0.541 251 Y N 3.603 123.963 120.300 0.100 0.000 2.299 251 Y HA 0.168 4.716 4.550 -0.003 0.000 0.335 251 Y C 1.291 177.209 175.900 0.029 0.000 1.287 251 Y CA -1.035 57.052 58.100 -0.022 0.000 1.424 251 Y CB 0.856 39.268 38.460 -0.081 0.000 1.326 251 Y HN 0.411 nan 8.280 nan 0.000 0.567 252 V N 0.464 119.874 119.914 -0.840 0.000 2.469 252 V HA -0.315 3.804 4.120 -0.000 0.000 0.251 252 V C 1.900 177.707 176.094 -0.478 0.000 1.064 252 V CA 1.776 63.672 62.300 -0.674 0.000 1.066 252 V CB -1.477 29.827 31.823 -0.865 0.000 0.667 252 V HN 0.955 nan 8.190 nan 0.000 0.461 253 W N -0.068 120.893 121.300 -0.566 0.000 2.290 253 W HA -0.227 4.430 4.660 -0.004 0.000 0.311 253 W C 2.483 179.053 176.519 0.086 0.000 1.238 253 W CA 1.165 58.330 57.345 -0.299 0.000 1.255 253 W CB -0.293 29.000 29.460 -0.278 0.000 1.145 253 W HN 0.274 nan 8.180 nan 0.000 0.506 254 L N 0.449 121.887 121.223 0.360 0.000 2.071 254 L HA -0.154 4.186 4.340 -0.000 0.000 0.201 254 L C 2.480 179.401 176.870 0.085 0.000 1.076 254 L CA 2.074 57.090 54.840 0.294 0.000 0.755 254 L CB -0.784 41.419 42.059 0.241 0.000 0.915 254 L HN -0.100 nan 8.230 nan 0.000 0.445 255 D N -0.031 120.376 120.400 0.012 0.000 2.269 255 D HA -0.128 4.511 4.640 -0.000 0.000 0.208 255 D C 1.803 178.038 176.300 -0.107 0.000 0.963 255 D CA 1.159 55.141 54.000 -0.030 0.000 0.864 255 D CB 0.027 40.874 40.800 0.078 0.000 0.936 255 D HN 0.363 nan 8.370 nan 0.000 0.505 256 A N 1.834 124.547 122.820 -0.178 0.000 1.855 256 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 256 A C 0.109 177.418 177.584 -0.459 0.000 1.191 256 A CA 1.730 53.580 52.037 -0.312 0.000 0.613 256 A CB -1.587 17.184 19.000 -0.381 0.000 0.829 256 A HN 0.335 nan 8.150 nan 0.000 0.442 257 P HA -0.098 nan 4.420 nan 0.000 0.223 257 P C 1.181 178.095 177.300 -0.643 0.000 1.151 257 P CA 0.727 63.292 63.100 -0.891 0.000 0.787 257 P CB -0.186 30.937 31.700 -0.962 0.000 0.788 258 I N 0.345 120.762 120.570 -0.256 0.000 2.567 258 I HA -0.088 4.081 4.170 -0.000 0.000 0.257 258 I C 2.546 178.587 176.117 -0.125 0.000 1.184 258 I CA 1.226 62.471 61.300 -0.092 0.000 1.451 258 I CB -2.162 35.797 38.000 -0.068 0.000 1.089 258 I HN 0.011 nan 8.210 nan 0.000 0.441 259 G N -0.064 108.597 108.800 -0.232 0.000 2.462 259 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 259 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 259 G C 1.691 176.555 174.900 -0.059 0.000 1.121 259 G CA 0.460 45.451 45.100 -0.182 0.000 0.758 259 G HN 0.364 nan 8.290 nan 0.000 0.559 260 Y N 0.140 120.426 120.300 -0.022 0.000 2.181 260 Y HA -0.108 4.442 4.550 -0.001 0.000 0.288 260 Y C 3.097 179.102 175.900 0.175 0.000 1.146 260 Y CA 1.142 59.322 58.100 0.133 0.000 1.164 260 Y CB -0.164 38.458 38.460 0.270 0.000 0.982 260 Y HN 0.145 nan 8.280 nan 0.000 0.515 261 M N -0.667 118.995 119.600 0.102 0.000 2.156 261 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 261 M C 2.574 178.961 176.300 0.146 0.000 1.067 261 M CA 1.548 56.743 55.300 -0.175 0.000 1.131 261 M CB -0.743 31.494 32.600 -0.605 0.000 1.368 261 M HN 0.323 nan 8.290 nan 0.000 0.416 262 G N -0.395 108.453 108.800 0.081 0.000 2.440 262 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.218 262 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.218 262 G C 1.653 176.661 174.900 0.181 0.000 1.154 262 G CA 1.332 46.497 45.100 0.108 0.000 0.767 262 G HN 0.452 nan 8.290 nan 0.000 0.552 263 S N -0.578 115.252 115.700 0.216 0.000 2.383 263 S HA -0.081 4.389 4.470 -0.000 0.000 0.227 263 S C 2.028 176.738 174.600 0.183 0.000 1.026 263 S CA 1.216 59.520 58.200 0.174 0.000 0.981 263 S CB -0.361 62.935 63.200 0.161 0.000 0.818 263 S HN 0.316 nan 8.310 nan 0.000 0.472 264 F N 2.363 122.416 119.950 0.173 0.000 2.206 264 F HA 0.181 4.706 4.527 -0.003 0.000 0.298 264 F C 2.214 178.157 175.800 0.238 0.000 1.090 264 F CA 1.453 59.584 58.000 0.219 0.000 1.323 264 F CB -0.438 38.779 39.000 0.361 0.000 1.028 264 F HN 0.117 nan 8.300 nan 0.000 0.492 265 K N 0.511 121.046 120.400 0.224 0.000 2.057 265 K HA -0.239 4.080 4.320 -0.000 0.000 0.207 265 K C 2.132 178.639 176.600 -0.156 0.000 1.049 265 K CA 1.426 57.707 56.287 -0.010 0.000 0.931 265 K CB -0.651 31.714 32.500 -0.226 0.000 0.714 265 K HN 0.369 nan 8.250 nan 0.000 0.440 266 N N 1.126 119.724 118.700 -0.170 0.000 2.120 266 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 266 N C 2.007 177.381 175.510 -0.227 0.000 1.024 266 N CA 1.008 53.887 53.050 -0.284 0.000 0.852 266 N CB -0.047 38.025 38.487 -0.692 0.000 1.003 266 N HN 0.149 nan 8.380 nan 0.000 0.424 267 L N 1.504 122.606 121.223 -0.201 0.000 2.046 267 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 267 L C 2.557 179.310 176.870 -0.196 0.000 1.077 267 L CA 1.486 56.230 54.840 -0.161 0.000 0.747 267 L CB -1.082 40.912 42.059 -0.108 0.000 0.896 267 L HN 0.246 nan 8.230 nan 0.000 0.432 268 C N -0.129 118.987 119.300 -0.307 0.000 2.429 268 C HA -0.122 4.337 4.460 -0.000 0.000 0.277 268 C C 2.349 177.263 174.990 -0.126 0.000 1.262 268 C CA 0.737 59.613 59.018 -0.238 0.000 1.733 268 C CB -1.081 26.506 27.740 -0.256 0.000 2.010 268 C HN 0.578 nan 8.230 nan 0.000 0.483 269 D N 0.785 121.108 120.400 -0.128 0.000 2.117 269 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 269 D C 2.191 178.451 176.300 -0.067 0.000 0.987 269 D CA 1.147 55.093 54.000 -0.091 0.000 0.829 269 D CB -0.408 40.331 40.800 -0.102 0.000 0.961 269 D HN 0.501 nan 8.370 nan 0.000 0.460 270 K N 0.246 120.601 120.400 -0.075 0.000 2.097 270 K HA -0.046 4.273 4.320 -0.000 0.000 0.206 270 K C 1.982 178.566 176.600 -0.026 0.000 1.049 270 K CA 0.873 57.132 56.287 -0.046 0.000 0.933 270 K CB 0.031 32.504 32.500 -0.045 0.000 0.717 270 K HN 0.046 nan 8.250 nan 0.000 0.442 271 R N -0.458 120.022 120.500 -0.033 0.000 2.313 271 R HA 0.035 4.375 4.340 -0.000 0.000 0.199 271 R C 0.848 177.144 176.300 -0.006 0.000 0.958 271 R CA 0.506 56.599 56.100 -0.011 0.000 1.047 271 R CB 0.300 30.594 30.300 -0.010 0.000 0.955 271 R HN 0.327 nan 8.270 nan 0.000 0.481 272 G N 2.122 110.913 108.800 -0.016 0.000 2.249 272 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.273 272 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.273 272 G C -0.615 174.287 174.900 0.003 0.000 1.036 272 G CA 0.461 45.557 45.100 -0.007 0.000 0.824 272 G HN 0.382 nan 8.290 nan 0.000 0.504 273 D N 0.218 120.616 120.400 -0.003 0.000 2.359 273 D HA 0.517 5.157 4.640 -0.000 0.000 0.230 273 D C 1.432 177.749 176.300 0.028 0.000 1.118 273 D CA 0.066 54.078 54.000 0.019 0.000 0.844 273 D CB 0.880 41.691 40.800 0.017 0.000 1.059 273 D HN 0.251 nan 8.370 nan 0.000 0.493 274 S N 1.769 117.497 115.700 0.048 0.000 2.556 274 S HA 0.019 4.489 4.470 -0.000 0.000 0.216 274 S C 1.455 176.118 174.600 0.106 0.000 0.970 274 S CA 0.394 58.630 58.200 0.059 0.000 0.912 274 S CB -0.087 63.139 63.200 0.042 0.000 0.790 274 S HN 0.358 nan 8.310 nan 0.000 0.504 275 V N -2.349 117.642 119.914 0.128 0.000 3.455 275 V HA 0.279 4.399 4.120 -0.000 0.000 0.250 275 V C 1.991 178.233 176.094 0.247 0.000 1.230 275 V CA 0.844 63.243 62.300 0.166 0.000 1.105 275 V CB -0.570 31.331 31.823 0.130 0.000 0.850 275 V HN 0.326 nan 8.190 nan 0.000 0.461 276 S N 0.826 116.690 115.700 0.272 0.000 2.368 276 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 276 S C 1.570 176.541 174.600 0.618 0.000 1.030 276 S CA 2.223 60.683 58.200 0.434 0.000 0.999 276 S CB -0.634 62.781 63.200 0.358 0.000 0.844 276 S HN 0.723 nan 8.310 nan 0.000 0.459 277 F N 2.676 122.852 119.950 0.377 0.000 2.065 277 F HA -0.238 4.295 4.527 0.010 0.000 0.298 277 F C 1.991 178.160 175.800 0.614 0.000 1.112 277 F CA 1.968 60.306 58.000 0.564 0.000 1.212 277 F CB -0.402 38.767 39.000 0.281 0.000 0.975 277 F HN 0.118 nan 8.300 nan 0.000 0.476 278 D N 0.112 120.878 120.400 0.610 0.000 2.144 278 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 278 D C 2.204 178.679 176.300 0.291 0.000 0.984 278 D CA 1.378 55.645 54.000 0.445 0.000 0.834 278 D CB -0.417 40.589 40.800 0.344 0.000 0.955 278 D HN 0.487 nan 8.370 nan 0.000 0.465 279 E N -0.700 119.668 120.200 0.280 0.000 2.118 279 E HA -0.192 4.157 4.350 -0.000 0.000 0.195 279 E C 1.741 178.351 176.600 0.016 0.000 0.992 279 E CA 0.859 57.343 56.400 0.141 0.000 0.804 279 E CB -0.073 29.722 29.700 0.159 0.000 0.741 279 E HN 0.433 nan 8.360 nan 0.000 0.458 280 Y N -1.933 118.355 120.300 -0.020 0.000 2.397 280 Y HA -0.079 4.470 4.550 -0.001 0.000 0.292 280 Y C 1.412 176.975 175.900 -0.563 0.000 1.115 280 Y CA 0.660 58.560 58.100 -0.333 0.000 1.208 280 Y CB 0.116 38.281 38.460 -0.492 0.000 1.046 280 Y HN 0.095 nan 8.280 nan 0.000 0.552 281 W N 0.913 122.191 121.300 -0.037 0.000 3.058 281 W HA 0.175 4.842 4.660 0.012 0.000 0.306 281 W C 0.520 177.131 176.519 0.154 0.000 1.188 281 W CA -0.474 56.844 57.345 -0.046 0.000 1.651 281 W CB 0.152 29.431 29.460 -0.302 0.000 1.051 281 W HN -0.273 nan 8.180 nan 0.000 0.592 282 K N 1.328 121.894 120.400 0.277 0.000 2.380 282 K HA 0.082 4.402 4.320 -0.000 0.000 0.267 282 K C 1.080 177.724 176.600 0.072 0.000 0.990 282 K CA -0.157 56.234 56.287 0.174 0.000 0.946 282 K CB 1.045 33.612 32.500 0.112 0.000 0.937 282 K HN -0.077 nan 8.250 nan 0.000 0.491 283 K N 0.819 121.229 120.400 0.016 0.000 2.089 283 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 283 K C 0.746 177.326 176.600 -0.033 0.000 1.048 283 K CA 2.261 58.535 56.287 -0.022 0.000 0.926 283 K CB -0.135 32.336 32.500 -0.048 0.000 0.714 283 K HN 0.899 nan 8.250 nan 0.000 0.448 284 D N -0.070 120.313 120.400 -0.028 0.000 2.460 284 D HA -0.018 4.622 4.640 -0.000 0.000 0.229 284 D C -0.153 176.114 176.300 -0.055 0.000 1.170 284 D CA -0.119 53.858 54.000 -0.038 0.000 0.827 284 D CB 0.160 40.944 40.800 -0.027 0.000 0.973 284 D HN -0.052 nan 8.370 nan 0.000 0.496 285 S N 0.208 115.864 115.700 -0.074 0.000 2.560 285 S HA 0.116 4.586 4.470 -0.000 0.000 0.284 285 S C 1.314 175.823 174.600 -0.151 0.000 1.327 285 S CA 0.173 58.299 58.200 -0.124 0.000 1.055 285 S CB 0.688 63.781 63.200 -0.177 0.000 0.868 285 S HN 0.387 nan 8.310 nan 0.000 0.506 286 T N 1.908 116.359 114.554 -0.171 0.000 3.054 286 T HA 0.507 4.857 4.350 -0.000 0.000 0.255 286 T C 0.539 175.102 174.700 -0.227 0.000 1.035 286 T CA 0.096 62.100 62.100 -0.161 0.000 0.941 286 T CB 0.011 68.808 68.868 -0.118 0.000 1.026 286 T HN 0.719 nan 8.240 nan 0.000 0.533 287 A N 1.414 124.028 122.820 -0.343 0.000 2.332 287 A HA 0.539 4.859 4.320 -0.000 0.000 0.258 287 A C -0.023 177.328 177.584 -0.389 0.000 1.087 287 A CA -0.601 51.153 52.037 -0.472 0.000 0.802 287 A CB 0.322 18.770 19.000 -0.920 0.000 1.042 287 A HN 0.531 nan 8.150 nan 0.000 0.489 288 E N -0.308 119.686 120.200 -0.343 0.000 2.191 288 E HA 0.458 4.807 4.350 -0.000 0.000 0.278 288 E C -1.346 174.910 176.600 -0.573 0.000 0.972 288 E CA -0.559 55.578 56.400 -0.439 0.000 0.804 288 E CB 1.827 31.357 29.700 -0.283 0.000 1.110 288 E HN 0.423 nan 8.360 nan 0.000 0.394 289 L N 4.098 124.831 121.223 -0.816 0.000 2.325 289 L HA 0.419 4.759 4.340 -0.000 0.000 0.281 289 L C -1.902 174.363 176.870 -1.009 0.000 1.004 289 L CA -0.430 53.942 54.840 -0.780 0.000 0.823 289 L CB 0.435 42.059 42.059 -0.726 0.000 1.236 289 L HN 0.471 nan 8.230 nan 0.000 0.415 290 Y N 3.284 123.301 120.300 -0.473 0.000 2.425 290 Y HA 0.534 5.084 4.550 0.001 0.000 0.344 290 Y C -0.593 174.944 175.900 -0.605 0.000 0.969 290 Y CA -0.638 57.082 58.100 -0.633 0.000 1.052 290 Y CB 1.832 39.980 38.460 -0.521 0.000 1.215 290 Y HN 0.588 nan 8.280 nan 0.000 0.451 291 H N 2.568 121.471 119.070 -0.277 0.000 2.539 291 H HA 0.369 4.924 4.556 -0.001 0.000 0.332 291 H C -1.438 173.739 175.328 -0.251 0.000 1.031 291 H CA -0.754 55.173 56.048 -0.201 0.000 1.206 291 H CB 1.191 30.841 29.762 -0.188 0.000 1.446 291 H HN 0.490 nan 8.280 nan 0.000 0.496 292 F N 4.779 124.767 119.950 0.064 0.000 2.405 292 F HA 0.362 4.888 4.527 -0.001 0.000 0.355 292 F C 0.309 176.131 175.800 0.037 0.000 1.121 292 F CA -0.579 57.472 58.000 0.084 0.000 1.112 292 F CB 0.553 39.622 39.000 0.114 0.000 1.126 292 F HN 0.385 nan 8.300 nan 0.000 0.481 293 I N -0.086 120.548 120.570 0.106 0.000 3.191 293 I HA 0.901 5.071 4.170 -0.000 0.000 0.313 293 I C -0.125 175.814 176.117 -0.296 0.000 1.193 293 I CA -1.249 60.018 61.300 -0.055 0.000 0.968 293 I CB 1.768 39.580 38.000 -0.313 0.000 1.262 293 I HN 0.537 nan 8.210 nan 0.000 0.456 294 G N 1.327 109.941 108.800 -0.311 0.000 2.504 294 G HA2 0.293 4.253 3.960 -0.000 0.000 0.288 294 G HA3 0.293 4.253 3.960 -0.000 0.000 0.288 294 G C 0.503 175.217 174.900 -0.310 0.000 1.182 294 G CA -0.569 44.184 45.100 -0.578 0.000 0.894 294 G HN 0.946 nan 8.290 nan 0.000 0.521 295 K N -0.372 119.815 120.400 -0.357 0.000 2.280 295 K HA -0.113 4.207 4.320 -0.000 0.000 0.202 295 K C 1.057 177.671 176.600 0.023 0.000 1.047 295 K CA 1.661 57.844 56.287 -0.174 0.000 0.942 295 K CB -0.038 32.300 32.500 -0.270 0.000 0.739 295 K HN 0.535 nan 8.250 nan 0.000 0.457 296 D N 2.113 122.566 120.400 0.088 0.000 2.348 296 D HA -0.114 4.525 4.640 -0.000 0.000 0.216 296 D C 1.607 177.997 176.300 0.151 0.000 0.970 296 D CA 0.563 54.676 54.000 0.187 0.000 0.889 296 D CB -0.242 40.720 40.800 0.269 0.000 0.912 296 D HN 0.656 nan 8.370 nan 0.000 0.524 297 I N -2.886 117.768 120.570 0.139 0.000 3.707 297 I HA 0.228 4.397 4.170 -0.000 0.000 0.330 297 I C 0.908 177.202 176.117 0.295 0.000 1.572 297 I CA -0.525 60.895 61.300 0.201 0.000 1.104 297 I CB 0.766 38.896 38.000 0.216 0.000 1.240 297 I HN -0.308 nan 8.210 nan 0.000 0.475 298 V N 0.607 120.659 119.914 0.229 0.000 2.379 298 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 298 V C 2.313 178.530 176.094 0.205 0.000 1.044 298 V CA 2.048 64.504 62.300 0.261 0.000 1.036 298 V CB -0.738 31.278 31.823 0.322 0.000 0.664 298 V HN 0.671 nan 8.190 nan 0.000 0.453 299 Y N 0.375 120.575 120.300 -0.167 0.000 2.128 299 Y HA -0.354 4.195 4.550 -0.001 0.000 0.284 299 Y C 2.304 178.008 175.900 -0.327 0.000 1.154 299 Y CA 2.371 60.047 58.100 -0.707 0.000 1.149 299 Y CB -0.398 37.456 38.460 -1.011 0.000 0.976 299 Y HN 0.257 nan 8.280 nan 0.000 0.505 300 F N 0.174 120.074 119.950 -0.083 0.000 2.134 300 F HA -0.223 4.302 4.527 -0.003 0.000 0.299 300 F C 2.066 177.803 175.800 -0.105 0.000 1.097 300 F CA 2.310 60.182 58.000 -0.214 0.000 1.264 300 F CB -0.547 38.245 39.000 -0.347 0.000 1.001 300 F HN 0.142 nan 8.300 nan 0.000 0.479 301 H N -1.336 117.803 119.070 0.114 0.000 2.535 301 H HA 0.032 4.588 4.556 0.001 0.000 0.273 301 H C 2.315 177.758 175.328 0.191 0.000 0.983 301 H CA 1.207 57.341 56.048 0.144 0.000 1.238 301 H CB -0.015 29.849 29.762 0.170 0.000 1.412 301 H HN 0.313 nan 8.280 nan 0.000 0.562 302 S N -1.138 114.687 115.700 0.209 0.000 2.497 302 S HA 0.131 4.600 4.470 -0.000 0.000 0.218 302 S C 1.457 176.148 174.600 0.152 0.000 1.023 302 S CA 0.002 58.371 58.200 0.282 0.000 0.913 302 S CB 0.344 63.711 63.200 0.280 0.000 0.800 302 S HN 0.264 nan 8.310 nan 0.000 0.505 303 L N -1.344 119.795 121.223 -0.141 0.000 2.675 303 L HA 0.441 4.781 4.340 -0.000 0.000 0.178 303 L C 2.074 178.819 176.870 -0.209 0.000 1.135 303 L CA 0.370 55.081 54.840 -0.214 0.000 0.855 303 L CB -0.723 41.011 42.059 -0.541 0.000 1.235 303 L HN 0.252 nan 8.230 nan 0.000 0.499 304 F N 0.560 120.242 119.950 -0.448 0.000 2.075 304 F HA -0.290 4.236 4.527 -0.003 0.000 0.297 304 F C 2.439 177.963 175.800 -0.460 0.000 1.113 304 F CA 1.878 59.617 58.000 -0.434 0.000 1.218 304 F CB -0.301 38.239 39.000 -0.767 0.000 0.984 304 F HN 0.184 nan 8.300 nan 0.000 0.472 305 W N 2.271 123.181 121.300 -0.651 0.000 2.332 305 W HA -0.195 4.461 4.660 -0.007 0.000 0.321 305 W C -0.930 175.299 176.519 -0.483 0.000 1.219 305 W CA 1.299 58.298 57.345 -0.576 0.000 1.277 305 W CB -1.586 27.589 29.460 -0.476 0.000 1.161 305 W HN 0.019 nan 8.180 nan 0.000 0.476 306 P HA -0.133 nan 4.420 nan 0.000 0.217 306 P C 1.542 178.400 177.300 -0.736 0.000 1.150 306 P CA 2.935 65.567 63.100 -0.780 0.000 0.832 306 P CB -0.498 30.646 31.700 -0.926 0.000 0.787 307 A N -0.504 121.905 122.820 -0.684 0.000 1.877 307 A HA -0.200 4.119 4.320 -0.000 0.000 0.216 307 A C 2.310 179.269 177.584 -1.042 0.000 1.186 307 A CA 1.989 53.451 52.037 -0.957 0.000 0.620 307 A CB -1.546 16.958 19.000 -0.827 0.000 0.822 307 A HN 0.141 nan 8.150 nan 0.000 0.443 308 M N -0.556 118.471 119.600 -0.955 0.000 2.108 308 M HA -0.136 4.343 4.480 -0.000 0.000 0.261 308 M C 1.933 177.883 176.300 -0.584 0.000 1.066 308 M CA 1.724 56.445 55.300 -0.966 0.000 1.107 308 M CB -0.307 31.682 32.600 -1.018 0.000 1.356 308 M HN 0.412 nan 8.290 nan 0.000 0.406 309 L N -0.125 120.716 121.223 -0.637 0.000 2.017 309 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 309 L C 2.491 179.222 176.870 -0.232 0.000 1.073 309 L CA 1.791 56.374 54.840 -0.428 0.000 0.745 309 L CB -0.748 40.922 42.059 -0.648 0.000 0.894 309 L HN 0.365 nan 8.230 nan 0.000 0.432 310 E N 0.391 120.384 120.200 -0.345 0.000 2.058 310 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 310 E C 2.094 178.670 176.600 -0.040 0.000 0.997 310 E CA 1.562 57.849 56.400 -0.189 0.000 0.801 310 E CB -0.406 29.180 29.700 -0.191 0.000 0.746 310 E HN 0.360 nan 8.360 nan 0.000 0.450 311 G N -0.713 108.027 108.800 -0.101 0.000 2.470 311 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 311 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 311 G C 1.411 176.431 174.900 0.200 0.000 1.121 311 G CA 1.030 46.209 45.100 0.133 0.000 0.766 311 G HN 0.391 nan 8.290 nan 0.000 0.553 312 S N -0.699 115.044 115.700 0.072 0.000 2.568 312 S HA 0.197 4.667 4.470 -0.000 0.000 0.232 312 S C 0.811 175.340 174.600 -0.119 0.000 0.975 312 S CA 0.019 58.268 58.200 0.082 0.000 0.949 312 S CB -0.131 63.193 63.200 0.207 0.000 0.829 312 S HN 0.370 nan 8.310 nan 0.000 0.479 313 N N 0.289 118.922 118.700 -0.112 0.000 2.776 313 N HA -0.131 4.608 4.740 -0.000 0.000 0.249 313 N C -1.324 173.957 175.510 -0.383 0.000 1.111 313 N CA 0.522 53.433 53.050 -0.231 0.000 0.711 313 N CB -1.283 37.049 38.487 -0.260 0.000 1.065 313 N HN 0.515 nan 8.380 nan 0.000 0.556 314 F N 0.478 120.401 119.950 -0.046 0.000 2.541 314 F HA 0.492 5.011 4.527 -0.014 0.000 0.331 314 F C 1.097 176.845 175.800 -0.086 0.000 1.057 314 F CA -1.107 56.885 58.000 -0.013 0.000 0.975 314 F CB 0.802 39.810 39.000 0.013 0.000 1.246 314 F HN -0.054 nan 8.300 nan 0.000 0.484 315 R N 1.006 121.599 120.500 0.155 0.000 2.679 315 R HA 0.380 4.719 4.340 -0.000 0.000 0.269 315 R C -1.146 175.064 176.300 -0.150 0.000 1.076 315 R CA -0.546 55.528 56.100 -0.044 0.000 1.160 315 R CB 0.143 30.385 30.300 -0.096 0.000 1.054 315 R HN 0.495 nan 8.270 nan 0.000 0.507 316 K N 1.686 121.936 120.400 -0.248 0.000 2.132 316 K HA 0.395 4.714 4.320 -0.000 0.000 0.241 316 K C -2.262 174.213 176.600 -0.208 0.000 1.000 316 K CA -2.092 53.973 56.287 -0.369 0.000 0.911 316 K CB 0.654 32.762 32.500 -0.653 0.000 1.093 316 K HN 0.457 nan 8.250 nan 0.000 0.460 317 P HA 0.020 nan 4.420 nan 0.000 0.268 317 P C -0.138 177.160 177.300 -0.003 0.000 1.208 317 P CA 0.188 63.258 63.100 -0.050 0.000 0.777 317 P CB 0.636 32.457 31.700 0.202 0.000 0.875 318 S N 0.038 115.565 115.700 -0.288 0.000 2.406 318 S HA 0.011 4.481 4.470 -0.000 0.000 0.224 318 S C 0.766 175.267 174.600 -0.165 0.000 1.030 318 S CA 1.035 59.076 58.200 -0.266 0.000 0.958 318 S CB -0.370 62.476 63.200 -0.590 0.000 0.811 318 S HN 0.570 nan 8.310 nan 0.000 0.489 319 N N -0.703 117.848 118.700 -0.248 0.000 3.127 319 N HA 0.381 5.121 4.740 -0.000 0.000 0.239 319 N C -2.250 172.994 175.510 -0.442 0.000 1.407 319 N CA -0.439 52.456 53.050 -0.258 0.000 0.891 319 N CB 0.892 39.259 38.487 -0.199 0.000 1.447 319 N HN -0.019 nan 8.380 nan 0.000 0.507 320 L N 1.782 122.769 121.223 -0.394 0.000 2.333 320 L HA 0.566 4.905 4.340 -0.000 0.000 0.280 320 L C -0.742 175.894 176.870 -0.390 0.000 1.004 320 L CA -0.664 53.970 54.840 -0.344 0.000 0.820 320 L CB 1.409 43.435 42.059 -0.055 0.000 1.247 320 L HN 0.437 nan 8.230 nan 0.000 0.416 321 F N 3.035 122.739 119.950 -0.410 0.000 2.332 321 F HA 0.456 4.984 4.527 0.001 0.000 0.368 321 F C 0.035 175.645 175.800 -0.317 0.000 1.110 321 F CA -1.137 56.543 58.000 -0.534 0.000 1.087 321 F CB 1.684 39.993 39.000 -1.151 0.000 1.235 321 F HN 0.101 nan 8.300 nan 0.000 0.470 322 V N 3.742 123.628 119.914 -0.048 0.000 2.472 322 V HA 0.325 4.445 4.120 -0.000 0.000 0.290 322 V C 0.055 176.087 176.094 -0.104 0.000 1.037 322 V CA -0.703 61.529 62.300 -0.114 0.000 0.908 322 V CB 1.197 32.947 31.823 -0.122 0.000 0.985 322 V HN 0.708 nan 8.190 nan 0.000 0.454 323 H N 2.055 121.075 119.070 -0.084 0.000 2.797 323 H HA 0.782 5.337 4.556 -0.001 0.000 0.362 323 H C 0.055 175.268 175.328 -0.192 0.000 1.183 323 H CA -0.472 55.502 56.048 -0.123 0.000 1.197 323 H CB 2.160 31.868 29.762 -0.091 0.000 1.835 323 H HN 0.682 nan 8.280 nan 0.000 0.567 324 G N -0.199 108.555 108.800 -0.077 0.000 2.543 324 G HA2 0.348 4.308 3.960 -0.000 0.000 0.267 324 G HA3 0.348 4.308 3.960 -0.000 0.000 0.267 324 G C -0.949 173.861 174.900 -0.150 0.000 1.406 324 G CA -0.818 44.118 45.100 -0.274 0.000 1.048 324 G HN 0.565 nan 8.290 nan 0.000 0.548 325 Y N -2.070 118.274 120.300 0.073 0.000 2.408 325 Y HA 0.491 5.040 4.550 -0.001 0.000 0.324 325 Y C 0.456 176.360 175.900 0.006 0.000 1.302 325 Y CA -0.825 57.313 58.100 0.063 0.000 1.384 325 Y CB 1.365 39.851 38.460 0.043 0.000 1.367 325 Y HN 0.122 nan 8.280 nan 0.000 0.525 326 V N 1.081 121.100 119.914 0.175 0.000 2.417 326 V HA 0.358 4.477 4.120 -0.000 0.000 0.291 326 V C -0.249 175.881 176.094 0.060 0.000 1.024 326 V CA -0.696 61.634 62.300 0.050 0.000 0.861 326 V CB 1.505 33.310 31.823 -0.029 0.000 0.985 326 V HN 0.899 nan 8.190 nan 0.000 0.436 327 T N 2.185 116.779 114.554 0.066 0.000 2.940 327 T HA 0.802 5.151 4.350 -0.000 0.000 0.288 327 T C -0.723 174.010 174.700 0.055 0.000 1.033 327 T CA -0.798 61.334 62.100 0.053 0.000 1.033 327 T CB 1.953 70.859 68.868 0.063 0.000 1.079 327 T HN 0.267 nan 8.240 nan 0.000 0.496 328 V N 2.896 122.832 119.914 0.037 0.000 2.444 328 V HA 0.424 4.544 4.120 -0.000 0.000 0.294 328 V C -0.259 175.859 176.094 0.040 0.000 1.022 328 V CA -0.947 61.373 62.300 0.033 0.000 0.850 328 V CB 0.810 32.638 31.823 0.009 0.000 0.992 328 V HN 1.047 nan 8.190 nan 0.000 0.426 329 N N 4.002 122.733 118.700 0.052 0.000 2.754 329 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 329 N C 1.171 176.713 175.510 0.054 0.000 1.093 329 N CA 1.628 54.711 53.050 0.054 0.000 0.699 329 N CB -1.219 37.294 38.487 0.043 0.000 1.016 329 N HN 1.533 nan 8.380 nan 0.000 0.552 330 G N -2.483 106.353 108.800 0.061 0.000 2.212 330 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.266 330 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.266 330 G C 0.218 175.145 174.900 0.046 0.000 0.978 330 G CA 1.011 46.144 45.100 0.055 0.000 0.632 330 G HN 1.329 nan 8.290 nan 0.000 0.537 331 A N -0.584 122.260 122.820 0.040 0.000 2.386 331 A HA 0.817 5.137 4.320 -0.000 0.000 0.308 331 A C 0.280 177.879 177.584 0.024 0.000 1.128 331 A CA 0.342 52.397 52.037 0.030 0.000 0.789 331 A CB 1.044 20.059 19.000 0.025 0.000 1.325 331 A HN 0.738 nan 8.150 nan 0.000 0.437 332 K N 0.930 121.338 120.400 0.012 0.000 2.469 332 K HA 0.150 4.469 4.320 -0.000 0.000 0.274 332 K C -0.015 176.590 176.600 0.009 0.000 0.983 332 K CA 0.162 56.447 56.287 -0.003 0.000 0.974 332 K CB 0.091 32.578 32.500 -0.023 0.000 0.913 332 K HN 0.691 nan 8.250 nan 0.000 0.493 333 M N 2.290 121.893 119.600 0.006 0.000 2.248 333 M HA -0.077 4.402 4.480 -0.000 0.000 0.343 333 M C 0.202 176.558 176.300 0.093 0.000 1.243 333 M CA 0.760 56.088 55.300 0.048 0.000 1.025 333 M CB 0.654 33.274 32.600 0.034 0.000 1.759 333 M HN 0.524 nan 8.290 nan 0.000 0.452 334 S N 2.463 118.223 115.700 0.099 0.000 2.605 334 S HA 0.300 4.770 4.470 -0.000 0.000 0.308 334 S C 0.508 175.160 174.600 0.085 0.000 1.113 334 S CA -0.836 57.403 58.200 0.065 0.000 1.049 334 S CB 1.291 64.511 63.200 0.034 0.000 1.001 334 S HN 0.792 nan 8.310 nan 0.000 0.480 335 K N 2.111 122.522 120.400 0.019 0.000 2.057 335 K HA -0.079 4.240 4.320 -0.000 0.000 0.206 335 K C 2.222 178.828 176.600 0.010 0.000 1.050 335 K CA 1.784 58.068 56.287 -0.006 0.000 0.935 335 K CB -0.148 32.260 32.500 -0.153 0.000 0.715 335 K HN 0.788 nan 8.250 nan 0.000 0.439 336 S N 0.653 116.350 115.700 -0.005 0.000 2.402 336 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 336 S C 1.757 176.367 174.600 0.017 0.000 1.021 336 S CA 0.679 58.880 58.200 0.001 0.000 0.974 336 S CB -0.144 63.052 63.200 -0.007 0.000 0.800 336 S HN 0.238 nan 8.310 nan 0.000 0.484 337 R N 0.863 121.378 120.500 0.026 0.000 2.310 337 R HA 0.251 4.590 4.340 -0.000 0.000 0.202 337 R C 1.375 177.700 176.300 0.041 0.000 0.933 337 R CA 0.393 56.511 56.100 0.031 0.000 1.054 337 R CB -0.264 30.054 30.300 0.030 0.000 0.985 337 R HN 0.595 nan 8.270 nan 0.000 0.489 338 G N 1.470 110.304 108.800 0.057 0.000 2.176 338 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.252 338 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.252 338 G C 0.702 175.646 174.900 0.074 0.000 1.024 338 G CA 0.868 46.009 45.100 0.069 0.000 0.755 338 G HN 0.460 nan 8.290 nan 0.000 0.507 339 T N -2.987 111.617 114.554 0.083 0.000 3.069 339 T HA 0.427 4.777 4.350 -0.000 0.000 0.252 339 T C 0.739 175.476 174.700 0.062 0.000 1.053 339 T CA 0.153 62.288 62.100 0.059 0.000 0.964 339 T CB 0.212 69.106 68.868 0.043 0.000 1.005 339 T HN 0.701 nan 8.240 nan 0.000 0.532 340 F N 2.845 122.780 119.950 -0.025 0.000 2.462 340 F HA 0.580 5.107 4.527 -0.001 0.000 0.354 340 F C -0.692 175.110 175.800 0.003 0.000 1.192 340 F CA -2.057 55.913 58.000 -0.050 0.000 1.173 340 F CB -0.162 38.806 39.000 -0.054 0.000 1.402 340 F HN 0.028 nan 8.300 nan 0.000 0.595 341 I N 6.472 126.874 120.570 -0.279 0.000 2.339 341 I HA 0.255 4.424 4.170 -0.000 0.000 0.290 341 I C -0.138 175.893 176.117 -0.145 0.000 0.994 341 I CA -0.671 60.569 61.300 -0.100 0.000 1.191 341 I CB 1.168 39.193 38.000 0.041 0.000 1.343 341 I HN 0.356 nan 8.210 nan 0.000 0.458 342 K N 4.255 124.657 120.400 0.002 0.000 2.154 342 K HA 0.418 4.738 4.320 -0.000 0.000 0.264 342 K C 0.968 177.668 176.600 0.166 0.000 1.008 342 K CA -0.304 56.022 56.287 0.065 0.000 0.937 342 K CB 1.405 33.984 32.500 0.131 0.000 1.002 342 K HN 0.736 nan 8.250 nan 0.000 0.469 343 A N 1.832 124.743 122.820 0.152 0.000 1.908 343 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 343 A C 2.224 180.048 177.584 0.400 0.000 1.181 343 A CA 2.399 54.620 52.037 0.307 0.000 0.627 343 A CB -0.782 18.324 19.000 0.177 0.000 0.818 343 A HN 0.840 nan 8.150 nan 0.000 0.445 344 S N -0.878 114.960 115.700 0.231 0.000 2.382 344 S HA -0.160 4.309 4.470 -0.000 0.000 0.228 344 S C 1.839 176.557 174.600 0.197 0.000 1.027 344 S CA 1.946 60.253 58.200 0.178 0.000 0.991 344 S CB -1.243 62.021 63.200 0.106 0.000 0.823 344 S HN 0.515 nan 8.310 nan 0.000 0.469 345 T N 1.230 115.918 114.554 0.223 0.000 2.777 345 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 345 T C 1.351 176.245 174.700 0.325 0.000 1.040 345 T CA 1.138 63.381 62.100 0.238 0.000 1.141 345 T CB -0.574 68.414 68.868 0.199 0.000 0.868 345 T HN 0.639 nan 8.240 nan 0.000 0.444 346 W N 2.077 123.496 121.300 0.197 0.000 2.318 346 W HA -0.114 4.546 4.660 -0.000 0.000 0.313 346 W C 1.472 178.130 176.519 0.231 0.000 1.221 346 W CA 1.020 58.515 57.345 0.250 0.000 1.266 346 W CB -0.620 29.019 29.460 0.298 0.000 1.150 346 W HN 0.253 nan 8.180 nan 0.000 0.496 347 L N 0.680 122.075 121.223 0.286 0.000 2.456 347 L HA -0.179 4.160 4.340 -0.000 0.000 0.224 347 L C 1.788 178.627 176.870 -0.052 0.000 1.148 347 L CA 1.106 55.979 54.840 0.054 0.000 0.825 347 L CB -0.894 41.165 42.059 0.000 0.000 0.937 347 L HN 0.054 nan 8.230 nan 0.000 0.450 348 N N -1.351 117.333 118.700 -0.027 0.000 2.416 348 N HA -0.098 4.642 4.740 -0.000 0.000 0.177 348 N C 1.345 176.593 175.510 -0.437 0.000 1.036 348 N CA 0.443 53.381 53.050 -0.187 0.000 0.901 348 N CB 0.161 38.547 38.487 -0.168 0.000 0.976 348 N HN 0.412 nan 8.380 nan 0.000 0.444 349 H N -1.645 117.197 119.070 -0.379 0.000 2.545 349 H HA 0.280 4.836 4.556 -0.001 0.000 0.283 349 H C -0.386 174.327 175.328 -1.026 0.000 0.997 349 H CA 0.372 55.995 56.048 -0.707 0.000 1.269 349 H CB 0.545 29.808 29.762 -0.831 0.000 1.451 349 H HN -0.032 nan 8.280 nan 0.000 0.508 350 F N 0.576 120.276 119.950 -0.416 0.000 2.664 350 F HA 0.265 4.792 4.527 -0.001 0.000 0.329 350 F C -0.268 175.426 175.800 -0.175 0.000 1.090 350 F CA -1.492 56.295 58.000 -0.356 0.000 0.978 350 F CB 1.221 39.858 39.000 -0.605 0.000 1.378 350 F HN -0.036 nan 8.300 nan 0.000 0.495 351 D N 0.521 121.071 120.400 0.250 0.000 2.387 351 D HA 0.393 5.033 4.640 -0.000 0.000 0.251 351 D C 0.610 177.127 176.300 0.361 0.000 1.141 351 D CA -0.389 53.730 54.000 0.197 0.000 0.987 351 D CB 1.151 42.044 40.800 0.154 0.000 1.116 351 D HN 0.564 nan 8.370 nan 0.000 0.491 352 A N 0.331 123.253 122.820 0.169 0.000 1.968 352 A HA -0.128 4.191 4.320 -0.000 0.000 0.217 352 A C 1.620 179.424 177.584 0.367 0.000 1.169 352 A CA 1.140 53.278 52.037 0.168 0.000 0.638 352 A CB -0.545 18.422 19.000 -0.055 0.000 0.812 352 A HN 0.554 nan 8.150 nan 0.000 0.446 353 D N 0.491 121.093 120.400 0.336 0.000 2.149 353 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 353 D C 2.493 179.027 176.300 0.390 0.000 0.990 353 D CA 1.785 55.987 54.000 0.337 0.000 0.839 353 D CB -0.252 40.747 40.800 0.332 0.000 0.948 353 D HN 0.579 nan 8.370 nan 0.000 0.460 354 S N 0.316 116.318 115.700 0.503 0.000 2.348 354 S HA -0.172 4.298 4.470 -0.000 0.000 0.221 354 S C 2.041 177.021 174.600 0.633 0.000 1.033 354 S CA 0.717 59.246 58.200 0.549 0.000 1.010 354 S CB -0.718 62.887 63.200 0.675 0.000 0.891 354 S HN 0.205 nan 8.310 nan 0.000 0.442 355 L N 1.906 123.457 121.223 0.548 0.000 2.056 355 L HA 0.085 4.425 4.340 -0.000 0.000 0.207 355 L C 2.700 179.582 176.870 0.021 0.000 1.078 355 L CA 1.534 56.403 54.840 0.048 0.000 0.749 355 L CB -0.624 41.158 42.059 -0.462 0.000 0.901 355 L HN 0.211 nan 8.230 nan 0.000 0.433 356 R N -1.939 118.688 120.500 0.210 0.000 2.091 356 R HA -0.244 4.096 4.340 -0.000 0.000 0.238 356 R C 2.272 178.721 176.300 0.248 0.000 1.136 356 R CA 1.981 58.215 56.100 0.223 0.000 0.959 356 R CB -0.822 29.627 30.300 0.249 0.000 0.856 356 R HN 0.413 nan 8.270 nan 0.000 0.437 357 Y N 0.266 120.679 120.300 0.188 0.000 2.145 357 Y HA -0.313 4.237 4.550 -0.001 0.000 0.286 357 Y C 2.173 178.201 175.900 0.212 0.000 1.145 357 Y CA 1.479 59.682 58.100 0.171 0.000 1.148 357 Y CB -0.613 37.923 38.460 0.127 0.000 0.981 357 Y HN 0.050 nan 8.280 nan 0.000 0.507 358 Y N -0.466 119.894 120.300 0.100 0.000 2.128 358 Y HA -0.352 4.198 4.550 -0.001 0.000 0.284 358 Y C 2.339 178.293 175.900 0.089 0.000 1.154 358 Y CA 2.192 60.328 58.100 0.059 0.000 1.149 358 Y CB -0.991 37.636 38.460 0.278 0.000 0.976 358 Y HN 0.281 nan 8.280 nan 0.000 0.505 359 Y N -0.862 119.521 120.300 0.139 0.000 2.128 359 Y HA -0.322 4.228 4.550 -0.001 0.000 0.284 359 Y C 2.562 178.459 175.900 -0.005 0.000 1.154 359 Y CA 1.120 59.246 58.100 0.044 0.000 1.149 359 Y CB -0.496 37.998 38.460 0.057 0.000 0.976 359 Y HN 0.092 nan 8.280 nan 0.000 0.505 360 T N 0.042 114.714 114.554 0.197 0.000 2.720 360 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 360 T C 2.014 176.754 174.700 0.066 0.000 1.037 360 T CA 1.203 63.427 62.100 0.206 0.000 1.144 360 T CB -0.507 68.430 68.868 0.116 0.000 0.864 360 T HN 0.463 nan 8.240 nan 0.000 0.444 361 A N 1.234 123.924 122.820 -0.217 0.000 2.070 361 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 361 A C 2.160 179.628 177.584 -0.193 0.000 1.159 361 A CA 1.239 53.099 52.037 -0.294 0.000 0.656 361 A CB -0.254 18.411 19.000 -0.557 0.000 0.800 361 A HN 0.425 nan 8.150 nan 0.000 0.453 362 K N -1.148 119.147 120.400 -0.174 0.000 2.354 362 K HA 0.312 4.632 4.320 -0.000 0.000 0.194 362 K C -0.090 176.473 176.600 -0.063 0.000 1.038 362 K CA -0.224 55.981 56.287 -0.135 0.000 1.052 362 K CB 0.169 32.567 32.500 -0.170 0.000 0.861 362 K HN 0.376 nan 8.250 nan 0.000 0.535 363 L N 1.529 122.749 121.223 -0.005 0.000 2.436 363 L HA 0.082 4.422 4.340 -0.000 0.000 0.265 363 L C 0.593 177.415 176.870 -0.080 0.000 1.168 363 L CA -0.085 54.729 54.840 -0.043 0.000 0.815 363 L CB 1.153 43.203 42.059 -0.015 0.000 1.109 363 L HN 0.104 nan 8.230 nan 0.000 0.462 364 S N -1.376 114.222 115.700 -0.170 0.000 2.752 364 S HA 0.230 4.699 4.470 -0.000 0.000 0.284 364 S C 0.316 174.767 174.600 -0.248 0.000 1.189 364 S CA -0.044 58.049 58.200 -0.179 0.000 0.835 364 S CB 1.273 64.401 63.200 -0.120 0.000 1.192 364 S HN 0.575 nan 8.310 nan 0.000 0.506 365 S N -0.420 115.149 115.700 -0.220 0.000 2.561 365 S HA 0.220 4.689 4.470 -0.000 0.000 0.225 365 S C 0.667 175.162 174.600 -0.175 0.000 0.977 365 S CA -0.247 57.811 58.200 -0.237 0.000 0.926 365 S CB -0.494 62.581 63.200 -0.208 0.000 0.769 365 S HN 0.648 nan 8.310 nan 0.000 0.533 366 R N 0.237 120.651 120.500 -0.142 0.000 2.546 366 R HA 0.496 4.835 4.340 -0.000 0.000 0.266 366 R C 0.787 177.022 176.300 -0.109 0.000 1.086 366 R CA -0.338 55.694 56.100 -0.113 0.000 1.160 366 R CB 0.419 30.663 30.300 -0.093 0.000 1.138 366 R HN 0.230 nan 8.270 nan 0.000 0.567 367 I N 1.207 121.716 120.570 -0.101 0.000 3.749 367 I HA -0.007 4.163 4.170 -0.000 0.000 0.314 367 I C -0.268 175.783 176.117 -0.109 0.000 1.267 367 I CA -0.016 61.217 61.300 -0.113 0.000 1.169 367 I CB -0.442 37.485 38.000 -0.121 0.000 1.009 367 I HN 0.452 nan 8.210 nan 0.000 0.444 368 D N 1.957 122.307 120.400 -0.084 0.000 2.419 368 D HA 0.003 4.642 4.640 -0.000 0.000 0.236 368 D C 0.062 176.327 176.300 -0.058 0.000 1.165 368 D CA 0.452 54.414 54.000 -0.063 0.000 0.882 368 D CB 0.624 41.394 40.800 -0.050 0.000 1.201 368 D HN -0.019 nan 8.370 nan 0.000 0.443 369 D N 0.145 120.529 120.400 -0.027 0.000 2.362 369 D HA 0.195 4.835 4.640 -0.000 0.000 0.242 369 D C 0.135 176.436 176.300 0.003 0.000 1.132 369 D CA -0.074 53.930 54.000 0.007 0.000 0.907 369 D CB 0.772 41.613 40.800 0.069 0.000 1.195 369 D HN 0.104 nan 8.370 nan 0.000 0.429 370 I N 1.711 122.281 120.570 0.000 0.000 2.362 370 I HA 0.156 4.326 4.170 -0.000 0.000 0.289 370 I C -0.020 176.134 176.117 0.061 0.000 0.994 370 I CA -0.644 60.653 61.300 -0.005 0.000 1.158 370 I CB 1.242 39.179 38.000 -0.105 0.000 1.315 370 I HN 0.215 nan 8.210 nan 0.000 0.451 371 D N 5.873 126.338 120.400 0.108 0.000 2.232 371 D HA 0.330 4.970 4.640 -0.000 0.000 0.242 371 D C -0.726 175.745 176.300 0.286 0.000 1.093 371 D CA -0.393 53.700 54.000 0.154 0.000 0.845 371 D CB 1.226 42.102 40.800 0.125 0.000 1.124 371 D HN 0.281 nan 8.370 nan 0.000 0.467 372 L N 5.252 126.620 121.223 0.242 0.000 2.315 372 L HA 0.365 4.705 4.340 -0.000 0.000 0.278 372 L C -0.747 176.166 176.870 0.073 0.000 1.088 372 L CA -0.354 54.614 54.840 0.214 0.000 0.899 372 L CB 0.116 42.229 42.059 0.089 0.000 1.277 372 L HN 0.362 nan 8.230 nan 0.000 0.431 373 N N 4.843 123.619 118.700 0.127 0.000 2.415 373 N HA 0.106 4.846 4.740 -0.000 0.000 0.246 373 N C 1.034 176.555 175.510 0.018 0.000 1.078 373 N CA -0.176 52.930 53.050 0.093 0.000 0.942 373 N CB 0.864 39.451 38.487 0.166 0.000 1.140 373 N HN 0.766 nan 8.380 nan 0.000 0.501 374 L N 2.649 123.875 121.223 0.005 0.000 2.043 374 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 374 L C 2.273 179.215 176.870 0.120 0.000 1.075 374 L CA 1.458 56.314 54.840 0.027 0.000 0.752 374 L CB -0.276 41.800 42.059 0.028 0.000 0.891 374 L HN 0.637 nan 8.230 nan 0.000 0.432 375 E N 0.245 120.505 120.200 0.100 0.000 2.031 375 E HA -0.295 4.055 4.350 -0.000 0.000 0.193 375 E C 1.783 178.454 176.600 0.117 0.000 0.994 375 E CA 1.753 58.215 56.400 0.104 0.000 0.800 375 E CB 0.012 29.763 29.700 0.085 0.000 0.752 375 E HN 0.409 nan 8.360 nan 0.000 0.447 376 D N -0.636 119.847 120.400 0.138 0.000 2.178 376 D HA -0.190 4.450 4.640 -0.000 0.000 0.201 376 D C 1.734 178.166 176.300 0.221 0.000 0.980 376 D CA 0.802 54.915 54.000 0.189 0.000 0.842 376 D CB -0.188 40.766 40.800 0.257 0.000 0.948 376 D HN 0.199 nan 8.370 nan 0.000 0.472 377 F N 0.331 120.228 119.950 -0.088 0.000 2.102 377 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 377 F C 1.998 177.780 175.800 -0.030 0.000 1.105 377 F CA 1.193 59.025 58.000 -0.280 0.000 1.239 377 F CB -0.548 38.112 39.000 -0.566 0.000 0.991 377 F HN -0.101 nan 8.300 nan 0.000 0.474 378 V N 0.705 120.532 119.914 -0.145 0.000 2.343 378 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 378 V C 2.325 178.349 176.094 -0.117 0.000 1.051 378 V CA 2.358 64.537 62.300 -0.202 0.000 1.036 378 V CB -0.822 31.016 31.823 0.025 0.000 0.654 378 V HN 0.445 nan 8.190 nan 0.000 0.451 379 Q N -0.984 118.809 119.800 -0.013 0.000 2.123 379 Q HA -0.135 4.205 4.340 -0.000 0.000 0.199 379 Q C 2.547 178.570 176.000 0.039 0.000 0.966 379 Q CA 0.941 56.760 55.803 0.026 0.000 0.845 379 Q CB -0.156 28.619 28.738 0.061 0.000 0.907 379 Q HN 0.360 nan 8.270 nan 0.000 0.439 380 R N 0.224 120.774 120.500 0.083 0.000 2.066 380 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 380 R C 2.208 178.570 176.300 0.104 0.000 1.131 380 R CA 0.813 57.010 56.100 0.161 0.000 0.955 380 R CB -0.902 29.598 30.300 0.333 0.000 0.851 380 R HN 0.148 nan 8.270 nan 0.000 0.432 381 V N 2.003 121.896 119.914 -0.035 0.000 2.261 381 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 381 V C 1.934 177.954 176.094 -0.123 0.000 1.047 381 V CA 1.931 64.149 62.300 -0.136 0.000 1.015 381 V CB -0.530 31.109 31.823 -0.307 0.000 0.642 381 V HN 0.284 nan 8.190 nan 0.000 0.446 382 N N 0.492 119.150 118.700 -0.071 0.000 2.120 382 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 382 N C 1.843 177.343 175.510 -0.016 0.000 1.024 382 N CA 1.752 54.790 53.050 -0.020 0.000 0.852 382 N CB -0.595 37.893 38.487 0.001 0.000 1.003 382 N HN 0.493 nan 8.380 nan 0.000 0.424 383 A N 0.920 123.738 122.820 -0.003 0.000 1.873 383 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 383 A C 1.757 179.344 177.584 0.004 0.000 1.186 383 A CA 1.631 53.676 52.037 0.014 0.000 0.616 383 A CB -0.347 18.677 19.000 0.039 0.000 0.823 383 A HN 0.140 nan 8.150 nan 0.000 0.442 384 D N -0.291 120.100 120.400 -0.015 0.000 2.146 384 D HA 0.031 4.671 4.640 -0.000 0.000 0.209 384 D C 1.975 178.174 176.300 -0.168 0.000 0.973 384 D CA 0.958 54.927 54.000 -0.051 0.000 0.860 384 D CB -0.379 40.429 40.800 0.013 0.000 1.015 384 D HN 0.420 nan 8.370 nan 0.000 0.465 385 I N 0.568 120.936 120.570 -0.338 0.000 2.163 385 I HA -0.194 3.976 4.170 -0.000 0.000 0.240 385 I C 2.363 178.366 176.117 -0.190 0.000 1.081 385 I CA 0.716 61.784 61.300 -0.387 0.000 1.353 385 I CB -0.104 37.495 38.000 -0.669 0.000 1.054 385 I HN -0.122 nan 8.210 nan 0.000 0.407 386 V N 0.788 120.625 119.914 -0.129 0.000 2.283 386 V HA -0.219 3.901 4.120 -0.000 0.000 0.243 386 V C 1.744 177.847 176.094 0.015 0.000 1.039 386 V CA 2.153 64.452 62.300 -0.001 0.000 1.016 386 V CB -0.831 31.026 31.823 0.057 0.000 0.650 386 V HN 0.401 nan 8.190 nan 0.000 0.449 387 N N -0.962 117.740 118.700 0.003 0.000 2.424 387 N HA 0.007 4.746 4.740 -0.000 0.000 0.178 387 N C 1.662 177.190 175.510 0.030 0.000 1.060 387 N CA 0.525 53.585 53.050 0.016 0.000 0.901 387 N CB 0.177 38.673 38.487 0.015 0.000 0.979 387 N HN 0.453 nan 8.380 nan 0.000 0.451 388 K N -0.702 119.718 120.400 0.033 0.000 2.266 388 K HA 0.191 4.511 4.320 -0.000 0.000 0.209 388 K C 1.492 178.155 176.600 0.105 0.000 1.065 388 K CA 0.352 56.678 56.287 0.065 0.000 0.946 388 K CB 0.202 32.737 32.500 0.060 0.000 1.069 388 K HN -0.103 nan 8.250 nan 0.000 0.472 389 V N 1.345 121.317 119.914 0.096 0.000 2.273 389 V HA -0.151 3.968 4.120 -0.000 0.000 0.242 389 V C 2.257 178.530 176.094 0.299 0.000 1.035 389 V CA 1.309 63.727 62.300 0.196 0.000 1.013 389 V CB -0.214 31.679 31.823 0.117 0.000 0.652 389 V HN 0.015 nan 8.190 nan 0.000 0.452 390 V N 0.832 120.863 119.914 0.195 0.000 2.515 390 V HA -0.260 3.860 4.120 -0.000 0.000 0.250 390 V C 2.263 178.362 176.094 0.009 0.000 1.058 390 V CA 2.245 64.645 62.300 0.166 0.000 1.064 390 V CB -1.056 30.865 31.823 0.164 0.000 0.675 390 V HN 0.661 nan 8.190 nan 0.000 0.461 391 N N -0.014 118.698 118.700 0.020 0.000 2.149 391 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 391 N C 1.910 177.376 175.510 -0.075 0.000 1.019 391 N CA 1.135 54.165 53.050 -0.032 0.000 0.857 391 N CB -0.029 38.461 38.487 0.005 0.000 0.997 391 N HN 0.354 nan 8.380 nan 0.000 0.426 392 L N 1.206 122.424 121.223 -0.009 0.000 2.079 392 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 392 L C 2.191 178.958 176.870 -0.172 0.000 1.081 392 L CA 1.712 56.560 54.840 0.014 0.000 0.752 392 L CB -0.758 41.416 42.059 0.190 0.000 0.896 392 L HN 0.171 nan 8.230 nan 0.000 0.433 393 A N -1.362 121.162 122.820 -0.492 0.000 1.861 393 A HA -0.106 4.213 4.320 -0.000 0.000 0.212 393 A C 2.418 179.468 177.584 -0.890 0.000 1.199 393 A CA 1.475 53.030 52.037 -0.804 0.000 0.613 393 A CB -1.055 17.096 19.000 -1.415 0.000 0.846 393 A HN 0.568 nan 8.150 nan 0.000 0.446 394 S N 0.132 115.221 115.700 -1.017 0.000 2.383 394 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 394 S C 1.985 176.219 174.600 -0.610 0.000 1.030 394 S CA 1.462 58.931 58.200 -1.218 0.000 1.002 394 S CB -0.501 62.342 63.200 -0.595 0.000 0.829 394 S HN 0.546 nan 8.310 nan 0.000 0.467 395 R N 1.313 121.615 120.500 -0.330 0.000 2.120 395 R HA 0.114 4.454 4.340 -0.000 0.000 0.234 395 R C 1.783 178.068 176.300 -0.025 0.000 1.123 395 R CA 1.488 57.514 56.100 -0.124 0.000 0.975 395 R CB -0.222 30.075 30.300 -0.004 0.000 0.866 395 R HN 0.552 nan 8.270 nan 0.000 0.446 396 N N -0.586 118.074 118.700 -0.067 0.000 2.368 396 N HA 0.052 4.792 4.740 -0.000 0.000 0.178 396 N C 1.363 176.900 175.510 0.046 0.000 1.076 396 N CA 0.598 53.703 53.050 0.092 0.000 0.889 396 N CB 0.445 38.992 38.487 0.101 0.000 1.040 396 N HN 0.112 nan 8.380 nan 0.000 0.463 397 A N 1.276 123.992 122.820 -0.173 0.000 1.940 397 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 397 A C 2.299 179.864 177.584 -0.031 0.000 1.176 397 A CA 1.969 53.949 52.037 -0.096 0.000 0.631 397 A CB -1.142 17.564 19.000 -0.491 0.000 0.814 397 A HN 0.309 nan 8.150 nan 0.000 0.446 398 G N -0.851 107.838 108.800 -0.185 0.000 2.480 398 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 398 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 398 G C 1.425 176.249 174.900 -0.126 0.000 1.200 398 G CA 1.148 46.120 45.100 -0.213 0.000 0.782 398 G HN 0.485 nan 8.290 nan 0.000 0.554 399 F N 0.500 120.496 119.950 0.077 0.000 2.126 399 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 399 F C 2.680 178.623 175.800 0.239 0.000 1.096 399 F CA 0.431 58.511 58.000 0.134 0.000 1.255 399 F CB -0.134 38.973 39.000 0.178 0.000 0.997 399 F HN 0.027 nan 8.300 nan 0.000 0.479 400 I N 0.195 121.030 120.570 0.442 0.000 2.252 400 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 400 I C 2.020 178.328 176.117 0.319 0.000 1.102 400 I CA 1.390 62.961 61.300 0.452 0.000 1.385 400 I CB -1.210 36.961 38.000 0.285 0.000 1.064 400 I HN 0.208 nan 8.210 nan 0.000 0.414 401 N N 0.936 119.763 118.700 0.211 0.000 2.216 401 N HA -0.121 4.618 4.740 -0.000 0.000 0.183 401 N C 1.790 177.350 175.510 0.084 0.000 1.017 401 N CA 1.060 54.199 53.050 0.149 0.000 0.861 401 N CB 0.028 38.600 38.487 0.142 0.000 0.986 401 N HN 0.424 nan 8.380 nan 0.000 0.428 402 K N 0.204 120.635 120.400 0.052 0.000 2.166 402 K HA 0.159 4.478 4.320 -0.000 0.000 0.201 402 K C 1.814 178.367 176.600 -0.079 0.000 1.052 402 K CA 0.484 56.767 56.287 -0.008 0.000 0.969 402 K CB 0.312 32.798 32.500 -0.023 0.000 0.761 402 K HN -0.012 nan 8.250 nan 0.000 0.459 403 R N -0.830 119.567 120.500 -0.171 0.000 2.282 403 R HA 0.147 4.487 4.340 -0.000 0.000 0.195 403 R C 0.374 176.164 176.300 -0.850 0.000 0.909 403 R CA 0.423 56.193 56.100 -0.550 0.000 1.039 403 R CB 0.511 30.333 30.300 -0.796 0.000 1.015 403 R HN 0.068 nan 8.270 nan 0.000 0.513 404 F N -0.147 119.842 119.950 0.066 0.000 2.775 404 F HA 0.263 4.790 4.527 -0.001 0.000 0.313 404 F C -0.042 175.780 175.800 0.038 0.000 1.121 404 F CA -0.597 57.431 58.000 0.047 0.000 1.206 404 F CB 0.695 39.724 39.000 0.049 0.000 1.052 404 F HN -0.122 nan 8.300 nan 0.000 0.524 405 D N 0.993 121.464 120.400 0.119 0.000 2.945 405 D HA -0.203 4.436 4.640 -0.000 0.000 0.225 405 D C 1.573 177.936 176.300 0.104 0.000 1.158 405 D CA 1.371 55.424 54.000 0.088 0.000 0.805 405 D CB -0.975 39.865 40.800 0.067 0.000 1.098 405 D HN 0.722 nan 8.370 nan 0.000 0.426 406 G N -1.367 107.523 108.800 0.150 0.000 2.162 406 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 406 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 406 G C 0.397 175.357 174.900 0.100 0.000 0.976 406 G CA 0.383 45.562 45.100 0.132 0.000 0.655 406 G HN 0.537 nan 8.290 nan 0.000 0.533 407 V N 2.137 122.122 119.914 0.118 0.000 2.432 407 V HA 0.518 4.637 4.120 -0.000 0.000 0.275 407 V C 1.146 177.266 176.094 0.043 0.000 1.043 407 V CA -0.567 61.773 62.300 0.068 0.000 0.925 407 V CB 1.392 33.254 31.823 0.065 0.000 0.985 407 V HN 0.335 nan 8.190 nan 0.000 0.466 408 L N 3.879 125.115 121.223 0.021 0.000 2.439 408 L HA 0.559 4.899 4.340 -0.000 0.000 0.261 408 L C 1.057 177.886 176.870 -0.068 0.000 1.153 408 L CA -0.276 54.550 54.840 -0.023 0.000 0.808 408 L CB 0.638 42.700 42.059 0.004 0.000 1.126 408 L HN 0.762 nan 8.230 nan 0.000 0.460 409 A N 1.069 123.816 122.820 -0.122 0.000 2.475 409 A HA 0.112 4.432 4.320 -0.000 0.000 0.239 409 A C 1.135 178.664 177.584 -0.092 0.000 1.087 409 A CA 0.403 52.361 52.037 -0.131 0.000 0.779 409 A CB 0.132 19.040 19.000 -0.152 0.000 1.036 409 A HN 0.889 nan 8.150 nan 0.000 0.506 410 S N -0.454 115.197 115.700 -0.082 0.000 2.558 410 S HA 0.131 4.600 4.470 -0.000 0.000 0.217 410 S C 0.358 174.910 174.600 -0.081 0.000 0.975 410 S CA 0.565 58.724 58.200 -0.067 0.000 0.912 410 S CB -0.285 62.884 63.200 -0.050 0.000 0.776 410 S HN 0.855 nan 8.310 nan 0.000 0.526 411 E N 0.541 120.684 120.200 -0.096 0.000 2.433 411 E HA 0.419 4.769 4.350 -0.000 0.000 0.278 411 E C -1.335 175.187 176.600 -0.130 0.000 0.976 411 E CA -1.047 55.289 56.400 -0.107 0.000 0.793 411 E CB 0.876 30.527 29.700 -0.082 0.000 1.311 411 E HN 0.163 nan 8.360 nan 0.000 0.460 412 L N 1.517 122.647 121.223 -0.156 0.000 2.410 412 L HA 0.242 4.581 4.340 -0.000 0.000 0.273 412 L C 1.465 178.267 176.870 -0.114 0.000 1.152 412 L CA 0.037 54.769 54.840 -0.179 0.000 0.855 412 L CB 0.939 42.856 42.059 -0.237 0.000 1.129 412 L HN 0.896 nan 8.230 nan 0.000 0.463 413 A N 2.409 125.173 122.820 -0.094 0.000 1.930 413 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 413 A C 0.854 178.425 177.584 -0.022 0.000 1.175 413 A CA 1.279 53.295 52.037 -0.034 0.000 0.627 413 A CB -0.084 18.936 19.000 0.033 0.000 0.815 413 A HN 0.759 nan 8.150 nan 0.000 0.443 414 D N -2.075 118.281 120.400 -0.073 0.000 2.363 414 D HA 0.338 4.978 4.640 -0.000 0.000 0.258 414 D C -2.343 173.922 176.300 -0.058 0.000 1.259 414 D CA -1.716 52.249 54.000 -0.058 0.000 0.921 414 D CB 1.257 41.999 40.800 -0.095 0.000 1.201 414 D HN -0.039 nan 8.370 nan 0.000 0.524 415 P HA -0.067 nan 4.420 nan 0.000 0.218 415 P C 1.157 178.491 177.300 0.056 0.000 1.148 415 P CA 0.944 64.046 63.100 0.003 0.000 0.822 415 P CB 0.384 32.077 31.700 -0.011 0.000 0.784 416 A N -0.507 122.335 122.820 0.036 0.000 1.898 416 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 416 A C 2.109 179.732 177.584 0.065 0.000 1.181 416 A CA 1.367 53.433 52.037 0.048 0.000 0.620 416 A CB -1.604 17.419 19.000 0.037 0.000 0.819 416 A HN 0.174 nan 8.150 nan 0.000 0.442 417 L N -1.841 119.407 121.223 0.043 0.000 2.093 417 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 417 L C 2.221 179.147 176.870 0.094 0.000 1.085 417 L CA 2.025 56.898 54.840 0.055 0.000 0.755 417 L CB -0.837 41.173 42.059 -0.082 0.000 0.904 417 L HN 0.494 nan 8.230 nan 0.000 0.435 418 Y N 0.416 120.658 120.300 -0.097 0.000 2.200 418 Y HA -0.250 4.299 4.550 -0.000 0.000 0.290 418 Y C 2.678 178.601 175.900 0.039 0.000 1.137 418 Y CA 2.235 60.270 58.100 -0.107 0.000 1.163 418 Y CB -0.103 38.268 38.460 -0.148 0.000 0.988 418 Y HN 0.234 nan 8.280 nan 0.000 0.518 419 K N -0.899 119.571 120.400 0.117 0.000 2.147 419 K HA -0.154 4.165 4.320 -0.000 0.000 0.205 419 K C 1.900 178.520 176.600 0.034 0.000 1.049 419 K CA 1.733 58.056 56.287 0.060 0.000 0.936 419 K CB -0.193 32.351 32.500 0.074 0.000 0.722 419 K HN 0.260 nan 8.250 nan 0.000 0.446 420 T N 0.508 115.114 114.554 0.087 0.000 2.746 420 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 420 T C 1.304 176.027 174.700 0.039 0.000 1.039 420 T CA 1.353 63.496 62.100 0.073 0.000 1.142 420 T CB -0.233 68.707 68.868 0.120 0.000 0.866 420 T HN 0.150 nan 8.240 nan 0.000 0.444 421 F N 1.651 121.500 119.950 -0.168 0.000 2.163 421 F HA -0.035 4.491 4.527 -0.001 0.000 0.297 421 F C 2.917 178.629 175.800 -0.146 0.000 1.094 421 F CA 1.294 59.192 58.000 -0.171 0.000 1.290 421 F CB -1.138 37.678 39.000 -0.306 0.000 1.017 421 F HN 0.223 nan 8.300 nan 0.000 0.483 422 T N -3.425 111.076 114.554 -0.088 0.000 2.985 422 T HA -0.103 4.246 4.350 -0.000 0.000 0.266 422 T C 1.546 176.243 174.700 -0.006 0.000 1.076 422 T CA 1.222 63.272 62.100 -0.082 0.000 1.135 422 T CB -0.387 68.391 68.868 -0.149 0.000 0.890 422 T HN 0.016 nan 8.240 nan 0.000 0.480 423 D N 2.043 122.435 120.400 -0.014 0.000 2.178 423 D HA 0.096 4.736 4.640 -0.000 0.000 0.201 423 D C 2.304 178.584 176.300 -0.034 0.000 0.980 423 D CA 1.203 55.196 54.000 -0.012 0.000 0.842 423 D CB -0.531 40.260 40.800 -0.016 0.000 0.948 423 D HN 0.579 nan 8.370 nan 0.000 0.472 424 A N 0.622 123.400 122.820 -0.069 0.000 2.121 424 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 424 A C 2.253 179.706 177.584 -0.219 0.000 1.154 424 A CA 1.524 53.466 52.037 -0.158 0.000 0.679 424 A CB -0.459 18.404 19.000 -0.227 0.000 0.795 424 A HN 0.201 nan 8.150 nan 0.000 0.458 425 A N 0.101 122.858 122.820 -0.106 0.000 1.927 425 A HA -0.277 4.042 4.320 -0.000 0.000 0.220 425 A C 1.973 179.644 177.584 0.144 0.000 1.185 425 A CA 2.001 54.017 52.037 -0.036 0.000 0.639 425 A CB -0.592 18.468 19.000 0.100 0.000 0.820 425 A HN 0.679 nan 8.150 nan 0.000 0.451 426 E N -0.479 119.776 120.200 0.091 0.000 2.049 426 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 426 E C 1.936 178.541 176.600 0.008 0.000 1.007 426 E CA 1.821 58.271 56.400 0.084 0.000 0.809 426 E CB -0.165 29.559 29.700 0.041 0.000 0.749 426 E HN 0.374 nan 8.360 nan 0.000 0.450 427 V N 0.830 120.700 119.914 -0.074 0.000 2.307 427 V HA -0.244 3.875 4.120 -0.000 0.000 0.245 427 V C 2.343 178.309 176.094 -0.213 0.000 1.045 427 V CA 1.674 63.894 62.300 -0.134 0.000 1.024 427 V CB -0.397 31.330 31.823 -0.160 0.000 0.651 427 V HN 0.307 nan 8.190 nan 0.000 0.449 428 I N 0.996 121.391 120.570 -0.292 0.000 2.315 428 I HA -0.128 4.041 4.170 -0.000 0.000 0.248 428 I C 2.564 178.454 176.117 -0.379 0.000 1.117 428 I CA 1.651 62.672 61.300 -0.466 0.000 1.404 428 I CB -0.824 36.781 38.000 -0.658 0.000 1.071 428 I HN 0.376 nan 8.210 nan 0.000 0.419 429 G N 0.095 108.893 108.800 -0.003 0.000 2.402 429 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 429 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 429 G C 1.553 176.354 174.900 -0.164 0.000 1.162 429 G CA 0.500 45.595 45.100 -0.010 0.000 0.777 429 G HN 0.391 nan 8.290 nan 0.000 0.539 430 E N 0.346 120.493 120.200 -0.088 0.000 2.204 430 E HA 0.057 4.407 4.350 -0.000 0.000 0.194 430 E C 2.846 179.377 176.600 -0.115 0.000 0.989 430 E CA 0.543 56.902 56.400 -0.068 0.000 0.824 430 E CB -0.071 29.602 29.700 -0.045 0.000 0.756 430 E HN 0.421 nan 8.360 nan 0.000 0.477 431 A N 0.589 123.274 122.820 -0.225 0.000 1.873 431 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 431 A C 1.779 179.298 177.584 -0.109 0.000 1.186 431 A CA 0.896 52.790 52.037 -0.239 0.000 0.616 431 A CB -0.972 17.773 19.000 -0.426 0.000 0.823 431 A HN 0.371 nan 8.150 nan 0.000 0.442 432 W N -0.309 120.831 121.300 -0.267 0.000 2.354 432 W HA -0.164 4.496 4.660 -0.000 0.000 0.315 432 W C 2.380 178.837 176.519 -0.104 0.000 1.206 432 W CA 1.135 58.270 57.345 -0.352 0.000 1.290 432 W CB -0.144 28.622 29.460 -1.157 0.000 1.152 432 W HN 0.533 nan 8.180 nan 0.000 0.489 433 E N 0.868 121.056 120.200 -0.020 0.000 2.058 433 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 433 E C 2.014 178.819 176.600 0.342 0.000 0.997 433 E CA 2.369 58.901 56.400 0.220 0.000 0.801 433 E CB -0.384 29.413 29.700 0.162 0.000 0.746 433 E HN 0.095 nan 8.360 nan 0.000 0.450 434 S N -0.710 115.067 115.700 0.127 0.000 2.650 434 S HA 0.121 4.590 4.470 -0.000 0.000 0.219 434 S C 0.600 175.134 174.600 -0.111 0.000 0.960 434 S CA 0.332 58.527 58.200 -0.008 0.000 0.925 434 S CB -0.145 63.030 63.200 -0.041 0.000 0.775 434 S HN 0.382 nan 8.310 nan 0.000 0.525 435 R N 0.256 120.768 120.500 0.019 0.000 3.878 435 R HA -0.087 4.253 4.340 -0.000 0.000 0.330 435 R C -1.121 175.021 176.300 -0.264 0.000 1.186 435 R CA 1.027 56.974 56.100 -0.256 0.000 0.885 435 R CB -1.820 28.097 30.300 -0.640 0.000 1.377 435 R HN 0.365 nan 8.270 nan 0.000 0.523 436 E N 0.488 120.687 120.200 -0.003 0.000 2.201 436 E HA 0.093 4.442 4.350 -0.000 0.000 0.272 436 E C 0.628 177.301 176.600 0.122 0.000 1.228 436 E CA -0.060 56.321 56.400 -0.031 0.000 1.305 436 E CB -0.307 29.345 29.700 -0.081 0.000 1.381 436 E HN 0.356 nan 8.360 nan 0.000 0.475 437 F N -0.022 119.907 119.950 -0.034 0.000 2.134 437 F HA -0.154 4.373 4.527 -0.001 0.000 0.299 437 F C 2.337 178.071 175.800 -0.110 0.000 1.097 437 F CA 0.609 58.630 58.000 0.036 0.000 1.264 437 F CB 0.045 39.163 39.000 0.197 0.000 1.001 437 F HN 0.410 nan 8.300 nan 0.000 0.479 438 G N 0.197 109.050 108.800 0.089 0.000 2.442 438 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.219 438 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.219 438 G C 1.579 176.421 174.900 -0.097 0.000 1.141 438 G CA 0.747 45.829 45.100 -0.031 0.000 0.763 438 G HN 0.236 nan 8.290 nan 0.000 0.554 439 K N 0.550 120.878 120.400 -0.120 0.000 2.057 439 K HA 0.067 4.386 4.320 -0.000 0.000 0.206 439 K C 2.819 179.256 176.600 -0.272 0.000 1.050 439 K CA 1.138 57.323 56.287 -0.170 0.000 0.935 439 K CB -0.296 32.107 32.500 -0.161 0.000 0.715 439 K HN 0.198 nan 8.250 nan 0.000 0.439 440 A N 0.791 123.352 122.820 -0.431 0.000 1.877 440 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 440 A C 2.232 179.522 177.584 -0.491 0.000 1.186 440 A CA 1.728 53.312 52.037 -0.755 0.000 0.620 440 A CB -0.674 17.275 19.000 -1.752 0.000 0.822 440 A HN 0.178 nan 8.150 nan 0.000 0.443 441 V N -0.293 119.440 119.914 -0.301 0.000 2.358 441 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 441 V C 2.611 178.669 176.094 -0.061 0.000 1.047 441 V CA 2.182 64.434 62.300 -0.080 0.000 1.035 441 V CB -0.817 30.983 31.823 -0.040 0.000 0.658 441 V HN 0.513 nan 8.190 nan 0.000 0.452 442 R N -0.285 120.154 120.500 -0.103 0.000 2.073 442 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 442 R C 2.460 178.702 176.300 -0.096 0.000 1.134 442 R CA 1.534 57.586 56.100 -0.079 0.000 0.952 442 R CB -0.245 30.001 30.300 -0.090 0.000 0.850 442 R HN 0.503 nan 8.270 nan 0.000 0.433 443 E N 0.539 120.646 120.200 -0.155 0.000 2.085 443 E HA -0.198 4.151 4.350 -0.000 0.000 0.194 443 E C 2.060 178.565 176.600 -0.159 0.000 0.994 443 E CA 1.202 57.493 56.400 -0.183 0.000 0.801 443 E CB -0.210 29.334 29.700 -0.261 0.000 0.743 443 E HN 0.404 nan 8.360 nan 0.000 0.453 444 I N 0.534 121.031 120.570 -0.122 0.000 2.226 444 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 444 I C 2.365 178.494 176.117 0.020 0.000 1.100 444 I CA 0.853 62.144 61.300 -0.014 0.000 1.374 444 I CB -0.202 37.849 38.000 0.086 0.000 1.057 444 I HN 0.077 nan 8.210 nan 0.000 0.413 445 M N 0.260 119.877 119.600 0.029 0.000 2.229 445 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 445 M C 2.526 178.835 176.300 0.015 0.000 1.063 445 M CA 1.536 56.866 55.300 0.050 0.000 1.114 445 M CB -1.380 31.264 32.600 0.072 0.000 1.387 445 M HN 0.285 nan 8.290 nan 0.000 0.420 446 A N 0.193 122.993 122.820 -0.033 0.000 1.902 446 A HA -0.122 4.197 4.320 -0.000 0.000 0.217 446 A C 2.301 179.836 177.584 -0.082 0.000 1.181 446 A CA 1.248 53.253 52.037 -0.054 0.000 0.623 446 A CB -0.850 18.098 19.000 -0.087 0.000 0.818 446 A HN 0.458 nan 8.150 nan 0.000 0.443 447 L N -0.879 120.247 121.223 -0.162 0.000 2.083 447 L HA -0.191 4.148 4.340 -0.000 0.000 0.209 447 L C 3.107 179.971 176.870 -0.011 0.000 1.083 447 L CA 0.996 55.631 54.840 -0.342 0.000 0.752 447 L CB -0.567 41.143 42.059 -0.581 0.000 0.899 447 L HN 0.462 nan 8.230 nan 0.000 0.433 448 A N -0.144 122.729 122.820 0.088 0.000 1.902 448 A HA -0.235 4.084 4.320 -0.000 0.000 0.217 448 A C 1.924 179.608 177.584 0.168 0.000 1.181 448 A CA 1.937 54.082 52.037 0.181 0.000 0.623 448 A CB -0.485 18.597 19.000 0.137 0.000 0.818 448 A HN 0.350 nan 8.150 nan 0.000 0.443 449 D N -0.457 120.009 120.400 0.109 0.000 2.117 449 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 449 D C 1.833 178.215 176.300 0.136 0.000 0.987 449 D CA 1.214 55.275 54.000 0.102 0.000 0.829 449 D CB -0.377 40.461 40.800 0.063 0.000 0.961 449 D HN 0.327 nan 8.370 nan 0.000 0.460 450 L N 1.032 122.342 121.223 0.145 0.000 2.046 450 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 450 L C 2.175 179.234 176.870 0.315 0.000 1.077 450 L CA 1.720 56.681 54.840 0.202 0.000 0.747 450 L CB -0.841 41.314 42.059 0.159 0.000 0.896 450 L HN -0.035 nan 8.230 nan 0.000 0.432 451 A N -0.744 122.324 122.820 0.413 0.000 1.902 451 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 451 A C 2.114 179.866 177.584 0.280 0.000 1.181 451 A CA 1.819 54.061 52.037 0.342 0.000 0.623 451 A CB -0.719 18.476 19.000 0.324 0.000 0.818 451 A HN 0.621 nan 8.150 nan 0.000 0.443 452 N N -0.678 118.159 118.700 0.229 0.000 2.331 452 N HA -0.077 4.663 4.740 -0.000 0.000 0.180 452 N C 1.880 177.494 175.510 0.174 0.000 1.019 452 N CA 0.808 53.969 53.050 0.184 0.000 0.881 452 N CB -0.215 38.357 38.487 0.142 0.000 0.972 452 N HN 0.495 nan 8.380 nan 0.000 0.435 453 R N -0.115 120.492 120.500 0.178 0.000 2.075 453 R HA -0.116 4.223 4.340 -0.000 0.000 0.232 453 R C 2.093 178.481 176.300 0.147 0.000 1.126 453 R CA 0.946 57.134 56.100 0.146 0.000 0.963 453 R CB -0.357 30.026 30.300 0.138 0.000 0.858 453 R HN 0.278 nan 8.270 nan 0.000 0.435 454 Y N 0.930 121.281 120.300 0.086 0.000 2.165 454 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 454 Y C 1.908 177.835 175.900 0.045 0.000 1.155 454 Y CA 1.409 59.544 58.100 0.058 0.000 1.164 454 Y CB -0.204 38.288 38.460 0.054 0.000 0.978 454 Y HN -0.221 nan 8.280 nan 0.000 0.513 455 V N 0.487 120.437 119.914 0.060 0.000 2.427 455 V HA -0.244 3.875 4.120 -0.000 0.000 0.248 455 V C 1.997 178.087 176.094 -0.007 0.000 1.051 455 V CA 2.068 64.361 62.300 -0.011 0.000 1.048 455 V CB -0.641 31.283 31.823 0.168 0.000 0.666 455 V HN 0.370 nan 8.190 nan 0.000 0.456 456 D N 0.119 120.571 120.400 0.086 0.000 2.117 456 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 456 D C 2.258 178.561 176.300 0.006 0.000 0.987 456 D CA 1.257 55.354 54.000 0.162 0.000 0.829 456 D CB -0.105 40.788 40.800 0.154 0.000 0.961 456 D HN 0.540 nan 8.370 nan 0.000 0.460 457 E N -0.064 120.086 120.200 -0.083 0.000 2.208 457 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 457 E C 1.874 178.318 176.600 -0.259 0.000 0.988 457 E CA 0.538 56.855 56.400 -0.138 0.000 0.828 457 E CB 0.158 29.794 29.700 -0.107 0.000 0.763 457 E HN 0.229 nan 8.360 nan 0.000 0.478 458 Q N -0.472 119.096 119.800 -0.386 0.000 2.398 458 Q HA 0.124 4.464 4.340 -0.000 0.000 0.204 458 Q C 0.612 176.316 176.000 -0.493 0.000 0.932 458 Q CA 0.577 56.118 55.803 -0.437 0.000 0.916 458 Q CB 0.420 28.821 28.738 -0.563 0.000 1.024 458 Q HN 0.217 nan 8.270 nan 0.000 0.504 459 A N 2.698 125.137 122.820 -0.635 0.000 2.154 459 A HA -0.156 4.164 4.320 -0.000 0.000 0.274 459 A C -1.307 175.583 177.584 -1.156 0.000 1.373 459 A CA 0.503 51.714 52.037 -1.375 0.000 0.751 459 A CB -1.045 17.219 19.000 -1.227 0.000 1.149 459 A HN 0.219 nan 8.150 nan 0.000 0.337 460 P HA -0.196 nan 4.420 nan 0.000 0.218 460 P C 1.328 178.337 177.300 -0.485 0.000 1.148 460 P CA 1.957 64.776 63.100 -0.468 0.000 0.822 460 P CB -0.411 31.149 31.700 -0.233 0.000 0.784 461 W N -0.586 120.655 121.300 -0.098 0.000 2.525 461 W HA 0.049 4.709 4.660 -0.001 0.000 0.259 461 W C 1.432 177.935 176.519 -0.026 0.000 1.253 461 W CA 0.202 57.574 57.345 0.045 0.000 1.262 461 W CB -1.632 27.920 29.460 0.154 0.000 1.122 461 W HN -0.285 nan 8.180 nan 0.000 0.607 462 V N 0.841 120.370 119.914 -0.642 0.000 2.374 462 V HA -0.184 3.936 4.120 -0.000 0.000 0.241 462 V C 2.321 178.246 176.094 -0.282 0.000 1.034 462 V CA 1.487 63.545 62.300 -0.403 0.000 1.037 462 V CB -0.628 30.874 31.823 -0.536 0.000 0.682 462 V HN 0.090 nan 8.190 nan 0.000 0.463 463 V N 0.870 120.569 119.914 -0.359 0.000 2.469 463 V HA -0.249 3.871 4.120 -0.000 0.000 0.251 463 V C 2.656 178.623 176.094 -0.212 0.000 1.064 463 V CA 1.874 64.017 62.300 -0.261 0.000 1.066 463 V CB -1.121 30.534 31.823 -0.281 0.000 0.667 463 V HN 0.550 nan 8.190 nan 0.000 0.461 464 A N -0.557 122.101 122.820 -0.270 0.000 2.125 464 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 464 A C 2.197 179.745 177.584 -0.061 0.000 1.156 464 A CA 1.279 53.193 52.037 -0.205 0.000 0.671 464 A CB -0.240 18.581 19.000 -0.298 0.000 0.794 464 A HN 0.499 nan 8.150 nan 0.000 0.459 465 K N -0.188 120.181 120.400 -0.052 0.000 2.356 465 K HA 0.075 4.395 4.320 -0.000 0.000 0.195 465 K C 0.084 176.668 176.600 -0.026 0.000 1.037 465 K CA 0.153 56.432 56.287 -0.012 0.000 1.014 465 K CB 0.203 32.708 32.500 0.008 0.000 0.815 465 K HN 0.630 nan 8.250 nan 0.000 0.507 466 Q N 0.892 120.662 119.800 -0.051 0.000 2.267 466 Q HA 0.346 4.686 4.340 -0.000 0.000 0.255 466 Q C -0.515 175.466 176.000 -0.032 0.000 0.923 466 Q CA -0.473 55.304 55.803 -0.044 0.000 0.925 466 Q CB 1.404 30.105 28.738 -0.063 0.000 1.195 466 Q HN 0.098 nan 8.270 nan 0.000 0.417 467 A N 1.745 124.552 122.820 -0.022 0.000 2.462 467 A HA 0.471 4.790 4.320 -0.000 0.000 0.243 467 A C 1.099 178.674 177.584 -0.014 0.000 1.076 467 A CA 0.494 52.523 52.037 -0.015 0.000 0.773 467 A CB -0.291 18.702 19.000 -0.011 0.000 1.010 467 A HN 1.027 nan 8.150 nan 0.000 0.493 468 G N 1.557 110.353 108.800 -0.007 0.000 2.221 468 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.265 468 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.265 468 G C 0.520 175.417 174.900 -0.006 0.000 1.041 468 G CA 0.522 45.620 45.100 -0.003 0.000 0.807 468 G HN 0.771 nan 8.290 nan 0.000 0.502 469 R N -0.404 120.093 120.500 -0.005 0.000 2.600 469 R HA 0.132 4.471 4.340 -0.000 0.000 0.392 469 R C 1.007 177.317 176.300 0.018 0.000 1.032 469 R CA -0.073 56.018 56.100 -0.015 0.000 1.139 469 R CB 0.191 30.463 30.300 -0.047 0.000 1.400 469 R HN 0.343 nan 8.270 nan 0.000 0.566 470 D N 1.632 122.074 120.400 0.069 0.000 2.116 470 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 470 D C 1.724 178.139 176.300 0.192 0.000 0.998 470 D CA 1.724 55.845 54.000 0.203 0.000 0.836 470 D CB 0.313 41.242 40.800 0.215 0.000 0.951 470 D HN 0.200 nan 8.370 nan 0.000 0.449 471 A N 1.395 124.256 122.820 0.069 0.000 1.908 471 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 471 A C 1.851 179.382 177.584 -0.088 0.000 1.181 471 A CA 1.853 53.872 52.037 -0.029 0.000 0.627 471 A CB -0.386 18.601 19.000 -0.022 0.000 0.818 471 A HN 0.065 nan 8.150 nan 0.000 0.445 472 D N -0.447 119.918 120.400 -0.058 0.000 2.117 472 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 472 D C 1.831 178.067 176.300 -0.108 0.000 0.987 472 D CA 1.291 55.243 54.000 -0.081 0.000 0.829 472 D CB -0.502 40.252 40.800 -0.077 0.000 0.961 472 D HN 0.358 nan 8.370 nan 0.000 0.460 473 L N 0.731 121.903 121.223 -0.085 0.000 2.017 473 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 473 L C 2.258 179.036 176.870 -0.153 0.000 1.073 473 L CA 1.769 56.551 54.840 -0.097 0.000 0.745 473 L CB -0.518 41.550 42.059 0.015 0.000 0.894 473 L HN -0.006 nan 8.230 nan 0.000 0.432 474 Q N -0.963 118.604 119.800 -0.388 0.000 2.084 474 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 474 Q C 2.134 177.929 176.000 -0.342 0.000 0.978 474 Q CA 1.761 57.113 55.803 -0.752 0.000 0.844 474 Q CB -0.205 27.765 28.738 -1.280 0.000 0.898 474 Q HN 0.677 nan 8.270 nan 0.000 0.426 475 A N 0.528 123.209 122.820 -0.230 0.000 1.933 475 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 475 A C 1.952 179.505 177.584 -0.053 0.000 1.175 475 A CA 1.128 53.088 52.037 -0.129 0.000 0.628 475 A CB -0.537 18.406 19.000 -0.095 0.000 0.814 475 A HN 0.452 nan 8.150 nan 0.000 0.444 476 I N -0.815 119.731 120.570 -0.040 0.000 2.163 476 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 476 I C 2.434 178.599 176.117 0.080 0.000 1.081 476 I CA 1.162 62.486 61.300 0.041 0.000 1.353 476 I CB -0.365 37.592 38.000 -0.071 0.000 1.054 476 I HN 0.365 nan 8.210 nan 0.000 0.407 477 C N -0.035 119.281 119.300 0.027 0.000 2.435 477 C HA -0.101 4.359 4.460 -0.000 0.000 0.279 477 C C 3.124 178.155 174.990 0.068 0.000 1.321 477 C CA 0.959 60.030 59.018 0.088 0.000 1.752 477 C CB -0.900 26.928 27.740 0.146 0.000 1.959 477 C HN 0.475 nan 8.230 nan 0.000 0.500 478 S N 0.468 116.169 115.700 0.001 0.000 2.406 478 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 478 S C 1.757 176.344 174.600 -0.022 0.000 1.020 478 S CA 1.349 59.538 58.200 -0.019 0.000 0.965 478 S CB -0.327 62.824 63.200 -0.082 0.000 0.798 478 S HN 0.589 nan 8.310 nan 0.000 0.488 479 M N 2.206 121.799 119.600 -0.013 0.000 2.175 479 M HA 0.052 4.532 4.480 -0.000 0.000 0.264 479 M C 1.911 178.190 176.300 -0.035 0.000 1.063 479 M CA 1.575 56.837 55.300 -0.062 0.000 1.119 479 M CB -1.039 31.530 32.600 -0.052 0.000 1.377 479 M HN 0.261 nan 8.290 nan 0.000 0.415 480 G N 0.224 109.073 108.800 0.082 0.000 2.408 480 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 480 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 480 G C 1.378 176.346 174.900 0.113 0.000 1.150 480 G CA 0.808 45.974 45.100 0.109 0.000 0.776 480 G HN 0.450 nan 8.290 nan 0.000 0.542 481 I N 1.437 122.076 120.570 0.114 0.000 2.353 481 I HA -0.072 4.098 4.170 -0.000 0.000 0.248 481 I C 2.178 178.406 176.117 0.185 0.000 1.119 481 I CA 0.680 62.091 61.300 0.184 0.000 1.417 481 I CB -0.879 37.213 38.000 0.154 0.000 1.078 481 I HN 0.132 nan 8.210 nan 0.000 0.421 482 N N 0.771 119.511 118.700 0.067 0.000 2.270 482 N HA -0.045 4.694 4.740 -0.000 0.000 0.181 482 N C 1.986 177.540 175.510 0.074 0.000 1.016 482 N CA 0.827 53.904 53.050 0.044 0.000 0.870 482 N CB 0.127 38.575 38.487 -0.065 0.000 0.979 482 N HN 0.341 nan 8.380 nan 0.000 0.431 483 L N -0.491 120.719 121.223 -0.023 0.000 2.109 483 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 483 L C 2.175 179.043 176.870 -0.004 0.000 1.086 483 L CA 0.676 55.381 54.840 -0.225 0.000 0.760 483 L CB -0.396 41.404 42.059 -0.432 0.000 0.910 483 L HN 0.065 nan 8.230 nan 0.000 0.437 484 F N 0.721 120.662 119.950 -0.015 0.000 2.186 484 F HA -0.167 4.359 4.527 -0.000 0.000 0.299 484 F C 2.770 178.589 175.800 0.031 0.000 1.090 484 F CA 1.233 59.264 58.000 0.052 0.000 1.307 484 F CB -0.272 38.794 39.000 0.109 0.000 1.019 484 F HN -0.114 nan 8.300 nan 0.000 0.489 485 R N 0.806 121.303 120.500 -0.004 0.000 2.083 485 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 485 R C 2.083 178.221 176.300 -0.270 0.000 1.137 485 R CA 2.117 58.134 56.100 -0.138 0.000 0.951 485 R CB -0.987 29.292 30.300 -0.035 0.000 0.851 485 R HN 0.333 nan 8.270 nan 0.000 0.434 486 V N 1.729 121.493 119.914 -0.250 0.000 2.295 486 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 486 V C 2.642 178.378 176.094 -0.596 0.000 1.049 486 V CA 1.651 63.679 62.300 -0.454 0.000 1.024 486 V CB -0.482 31.114 31.823 -0.378 0.000 0.648 486 V HN 0.271 nan 8.190 nan 0.000 0.447 487 L N -1.180 119.871 121.223 -0.287 0.000 2.046 487 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 487 L C 2.620 179.373 176.870 -0.194 0.000 1.077 487 L CA 1.334 56.091 54.840 -0.140 0.000 0.747 487 L CB -0.513 41.557 42.059 0.017 0.000 0.896 487 L HN 0.301 nan 8.230 nan 0.000 0.432 488 M N -0.745 118.626 119.600 -0.381 0.000 2.296 488 M HA -0.134 4.345 4.480 -0.000 0.000 0.265 488 M C 2.278 178.478 176.300 -0.167 0.000 1.064 488 M CA 1.616 56.721 55.300 -0.325 0.000 1.109 488 M CB -1.317 30.951 32.600 -0.553 0.000 1.396 488 M HN 0.218 nan 8.290 nan 0.000 0.430 489 T N -0.437 113.970 114.554 -0.245 0.000 2.777 489 T HA -0.130 4.219 4.350 -0.000 0.000 0.266 489 T C 1.566 176.298 174.700 0.053 0.000 1.040 489 T CA 1.141 63.139 62.100 -0.169 0.000 1.141 489 T CB -0.280 68.365 68.868 -0.373 0.000 0.868 489 T HN 0.217 nan 8.240 nan 0.000 0.444 490 Y N 0.981 121.301 120.300 0.033 0.000 2.352 490 Y HA 0.170 4.720 4.550 -0.001 0.000 0.292 490 Y C 1.956 178.092 175.900 0.393 0.000 1.136 490 Y CA -0.161 58.094 58.100 0.258 0.000 1.227 490 Y CB -0.685 37.860 38.460 0.142 0.000 0.991 490 Y HN 0.197 nan 8.280 nan 0.000 0.545 491 L N -0.615 120.812 121.223 0.340 0.000 2.567 491 L HA 0.025 4.365 4.340 -0.000 0.000 0.225 491 L C 2.236 179.169 176.870 0.105 0.000 1.119 491 L CA 0.206 55.195 54.840 0.247 0.000 0.871 491 L CB -0.192 41.969 42.059 0.169 0.000 1.036 491 L HN 0.017 nan 8.230 nan 0.000 0.459 492 K N 1.388 121.844 120.400 0.093 0.000 2.089 492 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 492 K C -0.670 175.915 176.600 -0.024 0.000 1.048 492 K CA 1.744 58.056 56.287 0.042 0.000 0.926 492 K CB -0.635 31.905 32.500 0.067 0.000 0.714 492 K HN 0.160 nan 8.250 nan 0.000 0.448 493 P HA -0.111 nan 4.420 nan 0.000 0.218 493 P C 1.092 178.234 177.300 -0.263 0.000 1.149 493 P CA 0.926 63.862 63.100 -0.273 0.000 0.817 493 P CB 0.140 31.488 31.700 -0.586 0.000 0.785 494 V N -1.294 118.484 119.914 -0.226 0.000 2.446 494 V HA -0.040 4.080 4.120 -0.000 0.000 0.244 494 V C 1.342 177.468 176.094 0.052 0.000 1.039 494 V CA 1.227 63.472 62.300 -0.092 0.000 1.045 494 V CB -0.739 31.098 31.823 0.023 0.000 0.681 494 V HN -0.007 nan 8.190 nan 0.000 0.459 495 L N 0.865 122.130 121.223 0.069 0.000 2.506 495 L HA 0.327 4.667 4.340 -0.000 0.000 0.247 495 L C -1.928 174.998 176.870 0.093 0.000 1.141 495 L CA -1.338 53.565 54.840 0.106 0.000 0.973 495 L CB 1.156 43.274 42.059 0.098 0.000 1.319 495 L HN 0.098 nan 8.230 nan 0.000 0.455 496 P HA -0.154 nan 4.420 nan 0.000 0.215 496 P C 1.402 178.759 177.300 0.095 0.000 1.157 496 P CA 1.195 64.344 63.100 0.082 0.000 0.868 496 P CB 0.424 32.174 31.700 0.084 0.000 0.788 497 K N -0.906 119.564 120.400 0.116 0.000 2.062 497 K HA -0.050 4.269 4.320 -0.000 0.000 0.205 497 K C 1.916 178.595 176.600 0.132 0.000 1.051 497 K CA 0.708 57.063 56.287 0.115 0.000 0.941 497 K CB -1.249 31.321 32.500 0.117 0.000 0.719 497 K HN -0.035 nan 8.250 nan 0.000 0.440 498 L N 0.848 122.171 121.223 0.166 0.000 2.079 498 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 498 L C 1.664 178.627 176.870 0.155 0.000 1.081 498 L CA 1.996 56.950 54.840 0.189 0.000 0.752 498 L CB -0.986 41.187 42.059 0.189 0.000 0.896 498 L HN 0.191 nan 8.230 nan 0.000 0.433 499 T N -0.537 114.087 114.554 0.116 0.000 2.788 499 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 499 T C 1.702 176.464 174.700 0.104 0.000 1.044 499 T CA 1.624 63.779 62.100 0.091 0.000 1.139 499 T CB -0.176 68.728 68.868 0.060 0.000 0.867 499 T HN 0.485 nan 8.240 nan 0.000 0.454 500 E N 0.846 121.106 120.200 0.100 0.000 2.051 500 E HA -0.090 4.259 4.350 -0.000 0.000 0.192 500 E C 2.608 179.276 176.600 0.112 0.000 0.991 500 E CA 0.787 57.242 56.400 0.093 0.000 0.799 500 E CB -0.076 29.671 29.700 0.079 0.000 0.748 500 E HN 0.401 nan 8.360 nan 0.000 0.449 501 R N 0.408 120.981 120.500 0.121 0.000 2.096 501 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 501 R C 2.346 178.771 176.300 0.209 0.000 1.127 501 R CA 1.014 57.190 56.100 0.125 0.000 0.968 501 R CB -0.297 30.060 30.300 0.095 0.000 0.861 501 R HN 0.100 nan 8.270 nan 0.000 0.440 502 A N 1.530 124.508 122.820 0.263 0.000 1.898 502 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 502 A C 1.932 179.728 177.584 0.353 0.000 1.181 502 A CA 1.288 53.579 52.037 0.424 0.000 0.620 502 A CB -0.299 18.911 19.000 0.351 0.000 0.819 502 A HN 0.303 nan 8.150 nan 0.000 0.442 503 E N -0.292 120.028 120.200 0.201 0.000 2.110 503 E HA -0.095 4.254 4.350 -0.000 0.000 0.193 503 E C 2.272 178.954 176.600 0.135 0.000 0.988 503 E CA 0.872 57.353 56.400 0.134 0.000 0.804 503 E CB -0.268 29.485 29.700 0.088 0.000 0.745 503 E HN 0.620 nan 8.360 nan 0.000 0.458 504 A N 0.972 123.883 122.820 0.152 0.000 1.933 504 A HA -0.188 4.131 4.320 -0.000 0.000 0.218 504 A C 1.949 179.644 177.584 0.185 0.000 1.175 504 A CA 1.137 53.255 52.037 0.135 0.000 0.628 504 A CB -0.593 18.475 19.000 0.114 0.000 0.814 504 A HN 0.373 nan 8.150 nan 0.000 0.444 505 F N 0.569 120.585 119.950 0.110 0.000 2.098 505 F HA -0.014 4.513 4.527 -0.001 0.000 0.294 505 F C 1.678 177.585 175.800 0.177 0.000 1.107 505 F CA 1.516 59.599 58.000 0.139 0.000 1.234 505 F CB -0.575 38.535 39.000 0.183 0.000 1.002 505 F HN 0.093 nan 8.300 nan 0.000 0.472 506 L N 0.450 121.506 121.223 -0.279 0.000 2.362 506 L HA -0.109 4.231 4.340 -0.000 0.000 0.219 506 L C 0.612 177.465 176.870 -0.028 0.000 1.134 506 L CA 1.250 55.885 54.840 -0.341 0.000 0.807 506 L CB -1.082 40.919 42.059 -0.098 0.000 0.927 506 L HN 0.370 nan 8.230 nan 0.000 0.447 507 N N -0.421 118.297 118.700 0.030 0.000 2.758 507 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 507 N C -0.895 174.704 175.510 0.149 0.000 1.076 507 N CA 0.896 54.001 53.050 0.092 0.000 0.696 507 N CB -0.493 38.027 38.487 0.055 0.000 0.979 507 N HN 0.293 nan 8.380 nan 0.000 0.550 508 T N -0.638 113.963 114.554 0.079 0.000 2.885 508 T HA 0.211 4.561 4.350 -0.000 0.000 0.322 508 T C -1.241 173.475 174.700 0.026 0.000 1.387 508 T CA -0.783 61.341 62.100 0.041 0.000 1.041 508 T CB 2.187 71.025 68.868 -0.051 0.000 1.287 508 T HN 0.146 nan 8.240 nan 0.000 0.491 509 E N 1.851 122.062 120.200 0.019 0.000 2.197 509 E HA 0.410 4.760 4.350 -0.000 0.000 0.281 509 E C -0.797 175.805 176.600 0.003 0.000 0.995 509 E CA -0.516 55.896 56.400 0.020 0.000 0.808 509 E CB 0.670 30.385 29.700 0.024 0.000 1.093 509 E HN 0.454 nan 8.360 nan 0.000 0.394 510 L N 4.289 125.514 121.223 0.003 0.000 2.281 510 L HA 0.258 4.597 4.340 -0.000 0.000 0.285 510 L C 0.509 177.387 176.870 0.013 0.000 1.074 510 L CA -0.294 54.537 54.840 -0.016 0.000 0.817 510 L CB 0.791 42.832 42.059 -0.031 0.000 1.168 510 L HN 0.561 nan 8.230 nan 0.000 0.434 511 T N -1.904 112.656 114.554 0.011 0.000 2.907 511 T HA 0.174 4.524 4.350 -0.000 0.000 0.292 511 T C 0.715 175.471 174.700 0.092 0.000 1.043 511 T CA -0.768 61.370 62.100 0.064 0.000 1.003 511 T CB 1.764 70.662 68.868 0.049 0.000 1.084 511 T HN 0.650 nan 8.240 nan 0.000 0.483 512 W N 1.576 122.870 121.300 -0.011 0.000 2.335 512 W HA -0.154 4.506 4.660 0.000 0.000 0.311 512 W C 0.658 177.195 176.519 0.030 0.000 1.213 512 W CA 2.066 59.430 57.345 0.031 0.000 1.274 512 W CB -0.198 29.274 29.460 0.019 0.000 1.148 512 W HN 0.770 nan 8.180 nan 0.000 0.498 513 D N -0.776 119.732 120.400 0.181 0.000 2.277 513 D HA -0.045 4.595 4.640 -0.000 0.000 0.208 513 D C 2.277 178.581 176.300 0.007 0.000 0.962 513 D CA 1.352 55.406 54.000 0.089 0.000 0.865 513 D CB -0.980 39.880 40.800 0.101 0.000 0.939 513 D HN 0.229 nan 8.370 nan 0.000 0.510 514 G N 1.695 110.489 108.800 -0.010 0.000 2.470 514 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 514 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 514 G C 1.696 176.563 174.900 -0.055 0.000 1.121 514 G CA 0.622 45.702 45.100 -0.033 0.000 0.766 514 G HN 0.480 nan 8.290 nan 0.000 0.553 515 I N -2.236 118.271 120.570 -0.106 0.000 2.700 515 I HA -0.086 4.083 4.170 -0.000 0.000 0.261 515 I C 2.100 178.233 176.117 0.028 0.000 1.219 515 I CA 0.914 62.153 61.300 -0.101 0.000 1.463 515 I CB -0.157 37.672 38.000 -0.286 0.000 1.092 515 I HN -0.004 nan 8.210 nan 0.000 0.452 516 Q N 1.237 121.046 119.800 0.015 0.000 2.369 516 Q HA 0.033 4.372 4.340 -0.000 0.000 0.206 516 Q C 0.401 176.445 176.000 0.074 0.000 0.963 516 Q CA 0.907 56.750 55.803 0.066 0.000 0.894 516 Q CB -0.156 28.604 28.738 0.036 0.000 0.965 516 Q HN 0.696 nan 8.270 nan 0.000 0.475 517 Q N 1.547 121.364 119.800 0.028 0.000 2.462 517 Q HA 0.337 4.677 4.340 -0.000 0.000 0.247 517 Q C -2.234 173.726 176.000 -0.068 0.000 1.044 517 Q CA -1.752 54.037 55.803 -0.024 0.000 0.803 517 Q CB 1.502 30.220 28.738 -0.033 0.000 1.190 517 Q HN 0.115 nan 8.270 nan 0.000 0.507 518 P HA 0.069 nan 4.420 nan 0.000 0.271 518 P C -0.177 176.996 177.300 -0.213 0.000 1.233 518 P CA -0.237 62.703 63.100 -0.267 0.000 0.789 518 P CB 1.058 32.381 31.700 -0.628 0.000 0.951 519 L N 1.929 123.020 121.223 -0.220 0.000 2.325 519 L HA 0.293 4.632 4.340 -0.000 0.000 0.284 519 L C 0.256 177.042 176.870 -0.139 0.000 1.089 519 L CA -0.122 54.579 54.840 -0.232 0.000 0.836 519 L CB -0.434 41.421 42.059 -0.340 0.000 1.184 519 L HN 0.194 nan 8.230 nan 0.000 0.444 520 L N 2.735 123.908 121.223 -0.082 0.000 2.386 520 L HA 0.553 4.893 4.340 -0.000 0.000 0.271 520 L C 0.932 177.805 176.870 0.005 0.000 0.993 520 L CA -0.723 54.083 54.840 -0.056 0.000 0.819 520 L CB 1.890 43.899 42.059 -0.084 0.000 1.294 520 L HN 0.744 nan 8.230 nan 0.000 0.414 521 G N 0.641 109.442 108.800 0.002 0.000 2.305 521 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.287 521 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.287 521 G C -0.018 174.913 174.900 0.052 0.000 1.036 521 G CA 0.253 45.360 45.100 0.013 0.000 0.887 521 G HN 0.785 nan 8.290 nan 0.000 0.505 522 H N -0.472 118.570 119.070 -0.047 0.000 2.492 522 H HA 0.558 5.114 4.556 -0.001 0.000 0.345 522 H C 0.050 175.355 175.328 -0.038 0.000 1.136 522 H CA -0.704 55.317 56.048 -0.045 0.000 1.202 522 H CB 1.468 31.193 29.762 -0.061 0.000 1.524 522 H HN 0.164 nan 8.280 nan 0.000 0.506 523 K N 4.784 124.935 120.400 -0.415 0.000 2.253 523 K HA 0.279 4.598 4.320 -0.000 0.000 0.277 523 K C -0.649 175.817 176.600 -0.224 0.000 1.053 523 K CA -0.642 55.507 56.287 -0.230 0.000 0.892 523 K CB 0.430 32.820 32.500 -0.184 0.000 1.102 523 K HN 0.386 nan 8.250 nan 0.000 0.469 524 V N 1.400 121.274 119.914 -0.067 0.000 2.863 524 V HA 0.503 4.623 4.120 -0.000 0.000 0.307 524 V C -0.151 175.943 176.094 0.000 0.000 1.061 524 V CA -0.983 61.253 62.300 -0.106 0.000 1.024 524 V CB 1.388 33.065 31.823 -0.243 0.000 1.049 524 V HN 0.711 nan 8.190 nan 0.000 0.471 525 N N 1.886 120.616 118.700 0.050 0.000 2.476 525 N HA 0.488 5.227 4.740 -0.000 0.000 0.275 525 N C -2.730 172.971 175.510 0.319 0.000 1.190 525 N CA -1.536 51.611 53.050 0.163 0.000 0.977 525 N CB 0.721 39.297 38.487 0.148 0.000 1.200 525 N HN 0.586 nan 8.380 nan 0.000 0.515 526 P HA -0.032 nan 4.420 nan 0.000 0.262 526 P C -0.272 177.169 177.300 0.235 0.000 1.182 526 P CA 0.134 63.357 63.100 0.206 0.000 0.761 526 P CB 0.052 31.816 31.700 0.107 0.000 0.795 527 F N 3.951 123.930 119.950 0.047 0.000 2.471 527 F HA 0.301 4.827 4.527 -0.000 0.000 0.353 527 F C 0.671 176.399 175.800 -0.119 0.000 1.113 527 F CA 0.510 58.418 58.000 -0.153 0.000 1.262 527 F CB 0.600 39.409 39.000 -0.319 0.000 1.146 527 F HN 0.129 nan 8.300 nan 0.000 0.578 528 K N 4.616 124.391 120.400 -1.041 0.000 2.464 528 K HA 0.553 4.873 4.320 -0.000 0.000 0.253 528 K C -1.208 174.808 176.600 -0.975 0.000 0.933 528 K CA -0.770 55.108 56.287 -0.682 0.000 0.801 528 K CB 1.877 34.168 32.500 -0.348 0.000 1.271 528 K HN 0.778 nan 8.250 nan 0.000 0.430 529 A N 4.851 127.377 122.820 -0.491 0.000 2.581 529 A HA -0.055 4.264 4.320 -0.000 0.000 0.257 529 A C 1.126 178.537 177.584 -0.288 0.000 1.022 529 A CA 0.608 52.473 52.037 -0.287 0.000 0.812 529 A CB -0.306 18.619 19.000 -0.126 0.000 0.918 529 A HN 0.777 nan 8.150 nan 0.000 0.516 530 L N 1.521 122.632 121.223 -0.188 0.000 2.307 530 L HA 0.178 4.517 4.340 -0.000 0.000 0.211 530 L C 0.269 177.227 176.870 0.146 0.000 1.099 530 L CA 0.797 55.621 54.840 -0.026 0.000 0.816 530 L CB -0.015 42.102 42.059 0.097 0.000 0.952 530 L HN 0.801 nan 8.230 nan 0.000 0.455 531 Y N -0.627 119.672 120.300 -0.000 0.000 2.521 531 Y HA 0.323 4.873 4.550 -0.001 0.000 0.328 531 Y C -0.985 174.921 175.900 0.010 0.000 1.151 531 Y CA -1.348 56.761 58.100 0.015 0.000 1.054 531 Y CB 1.362 39.843 38.460 0.035 0.000 1.338 531 Y HN -0.110 nan 8.280 nan 0.000 0.453 532 N N 3.514 122.154 118.700 -0.100 0.000 2.384 532 N HA 0.480 5.220 4.740 -0.000 0.000 0.301 532 N C -0.994 174.575 175.510 0.098 0.000 1.133 532 N CA -0.939 52.108 53.050 -0.004 0.000 0.853 532 N CB 1.884 40.318 38.487 -0.090 0.000 1.241 532 N HN 0.564 nan 8.380 nan 0.000 0.502 533 R N 0.584 121.137 120.500 0.088 0.000 2.694 533 R HA 0.309 4.649 4.340 -0.000 0.000 0.268 533 R C 0.379 176.730 176.300 0.084 0.000 1.061 533 R CA -0.027 56.130 56.100 0.095 0.000 1.133 533 R CB 0.425 30.758 30.300 0.056 0.000 1.020 533 R HN 0.577 nan 8.270 nan 0.000 0.475 534 I N -1.284 119.350 120.570 0.106 0.000 2.648 534 I HA 0.465 4.635 4.170 -0.000 0.000 0.304 534 I C -0.787 175.399 176.117 0.116 0.000 1.009 534 I CA -1.125 60.261 61.300 0.144 0.000 1.114 534 I CB 2.038 40.185 38.000 0.246 0.000 1.293 534 I HN 0.335 nan 8.210 nan 0.000 0.449 535 D N 4.913 125.389 120.400 0.127 0.000 2.272 535 D HA 0.298 4.938 4.640 -0.000 0.000 0.247 535 D C 0.713 177.095 176.300 0.137 0.000 0.990 535 D CA -0.735 53.324 54.000 0.098 0.000 0.931 535 D CB 1.677 42.513 40.800 0.059 0.000 1.195 535 D HN 0.501 nan 8.370 nan 0.000 0.477 536 M N 0.419 120.082 119.600 0.105 0.000 2.374 536 M HA -0.028 4.452 4.480 -0.000 0.000 0.264 536 M C 1.735 178.100 176.300 0.108 0.000 1.067 536 M CA 1.206 56.576 55.300 0.116 0.000 1.103 536 M CB -0.545 32.104 32.600 0.083 0.000 1.402 536 M HN 0.330 nan 8.290 nan 0.000 0.444 537 R N -0.591 119.956 120.500 0.078 0.000 2.120 537 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 537 R C 2.141 178.474 176.300 0.055 0.000 1.123 537 R CA 1.176 57.308 56.100 0.054 0.000 0.975 537 R CB -0.173 30.145 30.300 0.029 0.000 0.866 537 R HN 0.502 nan 8.270 nan 0.000 0.446 538 Q N -0.253 119.592 119.800 0.075 0.000 2.119 538 Q HA -0.119 4.221 4.340 -0.000 0.000 0.201 538 Q C 2.076 178.141 176.000 0.109 0.000 0.972 538 Q CA 1.382 57.193 55.803 0.014 0.000 0.847 538 Q CB 0.123 28.846 28.738 -0.026 0.000 0.903 538 Q HN 0.178 nan 8.270 nan 0.000 0.433 539 V N 0.940 121.032 119.914 0.296 0.000 2.358 539 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 539 V C 1.820 177.977 176.094 0.104 0.000 1.047 539 V CA 1.879 64.349 62.300 0.284 0.000 1.035 539 V CB -0.397 31.570 31.823 0.239 0.000 0.658 539 V HN 0.352 nan 8.190 nan 0.000 0.452 540 E N 0.150 120.397 120.200 0.078 0.000 2.110 540 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 540 E C 2.285 178.892 176.600 0.012 0.000 0.988 540 E CA 1.316 57.740 56.400 0.040 0.000 0.804 540 E CB -0.321 29.403 29.700 0.040 0.000 0.745 540 E HN 0.608 nan 8.360 nan 0.000 0.458 541 A N 0.883 123.707 122.820 0.008 0.000 1.930 541 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 541 A C 2.131 179.651 177.584 -0.106 0.000 1.175 541 A CA 0.909 52.952 52.037 0.011 0.000 0.627 541 A CB -0.445 18.597 19.000 0.070 0.000 0.815 541 A HN 0.250 nan 8.150 nan 0.000 0.443 542 L N -0.057 120.983 121.223 -0.305 0.000 2.017 542 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 542 L C 2.322 179.049 176.870 -0.238 0.000 1.073 542 L CA 1.972 56.428 54.840 -0.641 0.000 0.745 542 L CB -0.469 41.340 42.059 -0.418 0.000 0.894 542 L HN 0.134 nan 8.230 nan 0.000 0.432 543 V N -0.249 119.612 119.914 -0.088 0.000 2.343 543 V HA -0.215 3.904 4.120 -0.000 0.000 0.247 543 V C 2.706 178.796 176.094 -0.007 0.000 1.051 543 V CA 1.715 64.004 62.300 -0.019 0.000 1.036 543 V CB -0.751 31.079 31.823 0.011 0.000 0.654 543 V HN 0.452 nan 8.190 nan 0.000 0.451 544 E N 0.386 120.580 120.200 -0.010 0.000 2.077 544 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 544 E C 2.375 178.986 176.600 0.018 0.000 0.989 544 E CA 1.564 57.970 56.400 0.010 0.000 0.800 544 E CB -0.534 29.175 29.700 0.015 0.000 0.746 544 E HN 0.556 nan 8.360 nan 0.000 0.452 545 A N 0.553 123.380 122.820 0.011 0.000 1.933 545 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 545 A C 2.474 180.088 177.584 0.049 0.000 1.175 545 A CA 1.799 53.865 52.037 0.049 0.000 0.628 545 A CB -0.395 18.670 19.000 0.107 0.000 0.814 545 A HN 0.185 nan 8.150 nan 0.000 0.444 546 S N -0.616 115.101 115.700 0.029 0.000 2.387 546 S HA -0.092 4.378 4.470 -0.000 0.000 0.226 546 S C 1.936 176.583 174.600 0.078 0.000 1.026 546 S CA 1.450 59.693 58.200 0.071 0.000 0.972 546 S CB -0.157 63.084 63.200 0.069 0.000 0.814 546 S HN 0.614 nan 8.310 nan 0.000 0.477 547 K N 1.262 121.694 120.400 0.053 0.000 2.009 547 K HA -0.054 4.265 4.320 -0.000 0.000 0.210 547 K C 0.938 177.562 176.600 0.040 0.000 1.049 547 K CA 1.023 57.337 56.287 0.044 0.000 0.929 547 K CB -0.012 32.506 32.500 0.031 0.000 0.714 547 K HN 0.461 nan 8.250 nan 0.000 0.440 548 E N 0.000 120.223 120.200 0.038 0.000 2.725 548 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 548 E CA 0.000 56.420 56.400 0.034 0.000 0.976 548 E CB 0.000 29.719 29.700 0.032 0.000 0.812 548 E HN 0.000 nan 8.360 nan 0.000 0.440