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 3hja_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKLAINGFGR IGRNVFKIAF ERGIDIVAIN DLTDPKTLAH LLKYDSTFGV DATA SEQUENCE YNKKVESRDG AIVVDGREIK IIAERDPKNL PWAKLGIDVV IESTGVFSSA DATA SEQUENCE TSDKGGYLDH VNHAGAKKVI LTVPAKDEIK TIVLGVNDHD INSDLKAVSN DATA SEQUENCE ASCTTNCLAP LAKVLHESFG IEQGLMTTVH AYTNDQRILD LPHSDLRRAR DATA SEQUENCE AAALSIIPTS TGAAKAVGLV LPELKGKLNG TSMRVPVPTG SIVDLTVQLK DATA SEQUENCE KKDVTKEEIN SVLRKASETP ELKGILGYTE DPIVSSDIKG NSHSSIVDGL DATA SEQUENCE ETMVLENGFA KILSWYDNEF GYSTRVVDLA QKLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.068 0.000 1.302 2 K N 3.897 124.261 120.400 -0.061 0.000 2.263 2 K HA 0.593 4.913 4.320 0.000 0.000 0.272 2 K C -1.276 175.265 176.600 -0.099 0.000 1.033 2 K CA -0.655 55.594 56.287 -0.063 0.000 0.884 2 K CB 1.869 34.344 32.500 -0.042 0.000 1.107 2 K HN 0.581 nan 8.250 nan 0.000 0.460 3 L N 2.516 123.677 121.223 -0.104 0.000 2.322 3 L HA 0.610 4.950 4.340 0.000 0.000 0.279 3 L C -0.949 175.814 176.870 -0.178 0.000 1.036 3 L CA -0.124 54.632 54.840 -0.141 0.000 0.807 3 L CB 1.593 43.590 42.059 -0.105 0.000 1.226 3 L HN 0.752 nan 8.230 nan 0.000 0.433 4 A N 5.362 127.992 122.820 -0.317 0.000 2.380 4 A HA 0.815 5.135 4.320 0.000 0.000 0.315 4 A C -1.079 176.344 177.584 -0.269 0.000 1.101 4 A CA -0.539 51.255 52.037 -0.406 0.000 0.771 4 A CB 1.020 19.375 19.000 -1.074 0.000 1.287 4 A HN 0.629 nan 8.150 nan 0.000 0.436 5 I N 1.682 122.208 120.570 -0.073 0.000 2.389 5 I HA 0.248 4.418 4.170 0.000 0.000 0.288 5 I C -0.485 175.724 176.117 0.154 0.000 0.999 5 I CA -0.526 60.812 61.300 0.064 0.000 1.129 5 I CB 1.934 40.078 38.000 0.240 0.000 1.288 5 I HN 0.656 nan 8.210 nan 0.000 0.444 6 N N 4.827 123.620 118.700 0.154 0.000 2.485 6 N HA 0.576 5.316 4.740 0.000 0.000 0.243 6 N C -0.216 175.471 175.510 0.295 0.000 0.987 6 N CA 0.188 53.421 53.050 0.305 0.000 0.940 6 N CB 1.102 39.825 38.487 0.392 0.000 1.122 6 N HN 0.845 nan 8.380 nan 0.000 0.509 7 G N 3.023 112.004 108.800 0.302 0.000 2.860 7 G HA2 -0.205 3.756 3.960 0.000 0.000 0.547 7 G HA3 -0.205 3.756 3.960 0.000 0.000 0.547 7 G C -0.688 174.385 174.900 0.289 0.000 1.103 7 G CA -0.788 44.471 45.100 0.265 0.000 1.126 7 G HN 0.496 nan 8.290 nan 0.000 0.490 8 F N 3.600 123.609 119.950 0.098 0.000 2.752 8 F HA 0.532 5.060 4.527 0.003 0.000 0.332 8 F C 1.145 176.978 175.800 0.056 0.000 1.188 8 F CA -0.070 57.970 58.000 0.066 0.000 1.296 8 F CB -0.129 38.894 39.000 0.038 0.000 1.526 8 F HN 0.587 nan 8.300 nan 0.000 0.576 9 G N 1.118 109.923 108.800 0.008 0.000 2.849 9 G HA2 0.158 4.119 3.960 0.000 0.000 0.174 9 G HA3 0.158 4.119 3.960 0.000 0.000 0.174 9 G C 1.065 175.917 174.900 -0.080 0.000 1.370 9 G CA -0.367 44.719 45.100 -0.023 0.000 1.040 9 G HN 0.110 nan 8.290 nan 0.000 0.582 10 R N -0.609 119.888 120.500 -0.005 0.000 2.073 10 R HA -0.036 4.304 4.340 0.000 0.000 0.234 10 R C 2.445 178.765 176.300 0.034 0.000 1.134 10 R CA 0.854 56.969 56.100 0.025 0.000 0.952 10 R CB -0.958 29.386 30.300 0.073 0.000 0.850 10 R HN 0.400 nan 8.270 nan 0.000 0.433 11 I N 0.014 120.616 120.570 0.053 0.000 2.163 11 I HA -0.097 4.073 4.170 0.000 0.000 0.240 11 I C 2.468 178.605 176.117 0.034 0.000 1.081 11 I CA 1.519 62.866 61.300 0.078 0.000 1.353 11 I CB -1.918 36.161 38.000 0.131 0.000 1.054 11 I HN 0.204 nan 8.210 nan 0.000 0.407 12 G N 1.226 110.041 108.800 0.025 0.000 2.513 12 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 12 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 12 G C 1.897 176.736 174.900 -0.103 0.000 1.160 12 G CA 0.644 45.769 45.100 0.042 0.000 0.767 12 G HN 0.343 nan 8.290 nan 0.000 0.571 13 R N -0.013 120.239 120.500 -0.413 0.000 2.092 13 R HA -0.002 4.338 4.340 0.000 0.000 0.231 13 R C 2.409 178.599 176.300 -0.182 0.000 1.119 13 R CA 1.015 56.764 56.100 -0.585 0.000 0.970 13 R CB -0.326 29.534 30.300 -0.734 0.000 0.864 13 R HN 0.290 nan 8.270 nan 0.000 0.440 14 N N 0.524 119.166 118.700 -0.095 0.000 2.142 14 N HA -0.110 4.630 4.740 0.000 0.000 0.186 14 N C 1.953 177.420 175.510 -0.072 0.000 1.023 14 N CA 1.027 54.039 53.050 -0.063 0.000 0.852 14 N CB -0.179 38.285 38.487 -0.038 0.000 0.998 14 N HN -0.007 nan 8.380 nan 0.000 0.424 15 V N 1.542 121.435 119.914 -0.036 0.000 2.282 15 V HA -0.252 3.868 4.120 0.000 0.000 0.249 15 V C 2.066 178.187 176.094 0.044 0.000 1.057 15 V CA 1.542 63.829 62.300 -0.022 0.000 1.032 15 V CB -0.758 31.074 31.823 0.016 0.000 0.645 15 V HN 0.181 nan 8.190 nan 0.000 0.447 16 F N 1.101 121.060 119.950 0.014 0.000 2.065 16 F HA -0.269 4.258 4.527 -0.001 0.000 0.298 16 F C 2.459 178.316 175.800 0.095 0.000 1.112 16 F CA 2.228 60.292 58.000 0.107 0.000 1.212 16 F CB -0.230 38.908 39.000 0.231 0.000 0.975 16 F HN 0.022 nan 8.300 nan 0.000 0.476 17 K N 0.237 120.768 120.400 0.217 0.000 2.057 17 K HA -0.148 4.172 4.320 0.000 0.000 0.207 17 K C 2.035 178.704 176.600 0.115 0.000 1.049 17 K CA 2.027 58.412 56.287 0.164 0.000 0.931 17 K CB -0.367 32.149 32.500 0.026 0.000 0.714 17 K HN 0.358 nan 8.250 nan 0.000 0.440 18 I N 1.007 121.582 120.570 0.009 0.000 2.202 18 I HA -0.266 3.904 4.170 0.000 0.000 0.242 18 I C 2.533 178.618 176.117 -0.053 0.000 1.091 18 I CA 1.179 62.452 61.300 -0.045 0.000 1.368 18 I CB -0.365 37.524 38.000 -0.186 0.000 1.058 18 I HN 0.139 nan 8.210 nan 0.000 0.410 19 A N 0.487 123.255 122.820 -0.087 0.000 1.902 19 A HA -0.245 4.076 4.320 0.000 0.000 0.217 19 A C 2.272 179.778 177.584 -0.129 0.000 1.181 19 A CA 1.402 53.368 52.037 -0.119 0.000 0.623 19 A CB -1.037 17.881 19.000 -0.135 0.000 0.818 19 A HN 0.441 nan 8.150 nan 0.000 0.443 20 F N 0.761 120.516 119.950 -0.325 0.000 2.126 20 F HA -0.183 4.344 4.527 -0.001 0.000 0.299 20 F C 2.178 177.906 175.800 -0.121 0.000 1.096 20 F CA 2.203 60.020 58.000 -0.305 0.000 1.255 20 F CB -0.108 38.636 39.000 -0.428 0.000 0.997 20 F HN 0.294 nan 8.300 nan 0.000 0.479 21 E N 0.466 120.730 120.200 0.107 0.000 2.209 21 E HA -0.185 4.166 4.350 0.000 0.000 0.196 21 E C 2.059 178.619 176.600 -0.068 0.000 0.993 21 E CA 1.278 57.711 56.400 0.054 0.000 0.819 21 E CB -0.188 29.578 29.700 0.111 0.000 0.745 21 E HN 0.373 nan 8.360 nan 0.000 0.477 22 R N -1.685 118.756 120.500 -0.098 0.000 2.297 22 R HA 0.160 4.500 4.340 0.000 0.000 0.197 22 R C 1.010 177.222 176.300 -0.146 0.000 0.943 22 R CA 0.597 56.633 56.100 -0.106 0.000 1.038 22 R CB 0.345 30.588 30.300 -0.095 0.000 0.957 22 R HN 0.261 nan 8.270 nan 0.000 0.484 23 G N 1.152 109.816 108.800 -0.226 0.000 2.132 23 G HA2 -0.252 3.708 3.960 0.000 0.000 0.234 23 G HA3 -0.252 3.708 3.960 0.000 0.000 0.234 23 G C 0.164 174.935 174.900 -0.216 0.000 0.989 23 G CA -0.384 44.566 45.100 -0.252 0.000 0.676 23 G HN 0.193 nan 8.290 nan 0.000 0.522 24 I N 0.943 121.390 120.570 -0.204 0.000 2.634 24 I HA 0.196 4.366 4.170 0.000 0.000 0.284 24 I C 0.405 176.427 176.117 -0.159 0.000 1.124 24 I CA -0.271 60.935 61.300 -0.157 0.000 1.417 24 I CB 0.784 38.702 38.000 -0.137 0.000 1.396 24 I HN 0.070 nan 8.210 nan 0.000 0.571 25 D N 7.419 127.754 120.400 -0.110 0.000 2.422 25 D HA 0.241 4.882 4.640 0.000 0.000 0.227 25 D C -0.317 175.956 176.300 -0.045 0.000 1.190 25 D CA -0.206 53.750 54.000 -0.073 0.000 0.905 25 D CB 0.198 40.966 40.800 -0.052 0.000 1.034 25 D HN 0.218 nan 8.370 nan 0.000 0.507 26 I N 4.518 125.078 120.570 -0.018 0.000 2.308 26 I HA 0.022 4.192 4.170 0.000 0.000 0.293 26 I C 1.426 177.596 176.117 0.088 0.000 1.078 26 I CA -0.526 60.793 61.300 0.032 0.000 1.292 26 I CB 1.459 39.492 38.000 0.054 0.000 1.423 26 I HN 0.203 nan 8.210 nan 0.000 0.493 27 V N 5.797 125.740 119.914 0.049 0.000 2.599 27 V HA 0.199 4.319 4.120 0.000 0.000 0.245 27 V C 0.912 177.067 176.094 0.103 0.000 1.046 27 V CA 1.089 63.429 62.300 0.067 0.000 1.065 27 V CB -0.100 31.749 31.823 0.043 0.000 0.703 27 V HN 0.846 nan 8.190 nan 0.000 0.464 28 A N -0.648 122.232 122.820 0.101 0.000 2.604 28 A HA 0.772 5.092 4.320 0.000 0.000 0.295 28 A C -1.474 176.183 177.584 0.122 0.000 1.067 28 A CA -0.410 51.717 52.037 0.149 0.000 0.683 28 A CB 1.444 20.632 19.000 0.313 0.000 1.281 28 A HN 0.114 nan 8.150 nan 0.000 0.407 29 I N 1.410 122.033 120.570 0.088 0.000 2.498 29 I HA 0.388 4.559 4.170 0.000 0.000 0.290 29 I C -0.507 175.685 176.117 0.125 0.000 1.032 29 I CA -0.629 60.687 61.300 0.027 0.000 1.073 29 I CB 2.371 40.163 38.000 -0.347 0.000 1.251 29 I HN 0.692 nan 8.210 nan 0.000 0.426 30 N N 4.596 123.440 118.700 0.240 0.000 2.342 30 N HA 0.461 5.201 4.740 0.000 0.000 0.293 30 N C -1.406 174.231 175.510 0.211 0.000 1.026 30 N CA -0.218 52.974 53.050 0.236 0.000 0.857 30 N CB 1.811 40.504 38.487 0.343 0.000 1.256 30 N HN 0.666 nan 8.380 nan 0.000 0.484 31 D N 1.872 122.366 120.400 0.157 0.000 3.236 31 D HA 0.326 4.966 4.640 0.000 0.000 0.325 31 D C -0.739 175.635 176.300 0.124 0.000 1.352 31 D CA -0.247 53.852 54.000 0.164 0.000 0.979 31 D CB 0.679 41.585 40.800 0.176 0.000 1.410 31 D HN 0.428 nan 8.370 nan 0.000 0.588 32 L N 0.931 122.218 121.223 0.107 0.000 3.218 32 L HA 0.308 4.648 4.340 0.000 0.000 0.279 32 L C 0.424 177.332 176.870 0.063 0.000 1.287 32 L CA 0.037 54.925 54.840 0.080 0.000 1.024 32 L CB 1.201 43.305 42.059 0.075 0.000 1.409 32 L HN 0.199 nan 8.230 nan 0.000 0.580 33 T N -1.421 113.171 114.554 0.063 0.000 2.647 33 T HA 0.364 4.714 4.350 0.000 0.000 0.295 33 T C -1.750 172.974 174.700 0.041 0.000 1.126 33 T CA -0.516 61.615 62.100 0.053 0.000 1.040 33 T CB 1.651 70.558 68.868 0.065 0.000 1.472 33 T HN 0.261 nan 8.240 nan 0.000 0.500 34 D N 0.406 120.828 120.400 0.036 0.000 2.388 34 D HA 0.439 5.079 4.640 0.000 0.000 0.254 34 D C -1.961 174.352 176.300 0.022 0.000 1.111 34 D CA -1.846 52.168 54.000 0.025 0.000 0.993 34 D CB 0.097 40.910 40.800 0.021 0.000 1.118 34 D HN 0.154 nan 8.370 nan 0.000 0.502 35 P HA -0.132 nan 4.420 nan 0.000 0.218 35 P C 1.316 178.630 177.300 0.023 0.000 1.148 35 P CA 2.522 65.621 63.100 -0.003 0.000 0.822 35 P CB -0.148 31.549 31.700 -0.006 0.000 0.784 36 K N -0.556 119.865 120.400 0.036 0.000 2.057 36 K HA -0.103 4.217 4.320 0.000 0.000 0.206 36 K C 2.128 178.785 176.600 0.095 0.000 1.050 36 K CA 2.235 58.556 56.287 0.057 0.000 0.935 36 K CB -2.148 30.375 32.500 0.038 0.000 0.715 36 K HN 0.159 nan 8.250 nan 0.000 0.439 37 T N 1.466 116.070 114.554 0.083 0.000 2.708 37 T HA -0.026 4.324 4.350 0.000 0.000 0.266 37 T C 2.041 176.841 174.700 0.167 0.000 1.037 37 T CA 1.383 63.554 62.100 0.118 0.000 1.146 37 T CB -0.270 68.650 68.868 0.087 0.000 0.865 37 T HN 0.350 nan 8.240 nan 0.000 0.435 38 L N 0.772 122.076 121.223 0.134 0.000 2.046 38 L HA -0.071 4.269 4.340 0.000 0.000 0.208 38 L C 3.117 180.092 176.870 0.174 0.000 1.077 38 L CA 1.256 56.207 54.840 0.185 0.000 0.747 38 L CB -0.802 41.285 42.059 0.046 0.000 0.896 38 L HN 0.245 nan 8.230 nan 0.000 0.432 39 A N -0.351 122.525 122.820 0.094 0.000 1.883 39 A HA -0.309 4.011 4.320 0.000 0.000 0.217 39 A C 2.127 179.778 177.584 0.111 0.000 1.186 39 A CA 2.088 54.167 52.037 0.070 0.000 0.624 39 A CB -0.899 18.133 19.000 0.053 0.000 0.822 39 A HN 0.527 nan 8.150 nan 0.000 0.444 40 H N -0.152 118.973 119.070 0.091 0.000 2.321 40 H HA -0.015 4.541 4.556 -0.000 0.000 0.300 40 H C 1.739 177.163 175.328 0.161 0.000 1.087 40 H CA 1.990 58.131 56.048 0.155 0.000 1.319 40 H CB -0.265 29.588 29.762 0.153 0.000 1.379 40 H HN 0.357 nan 8.280 nan 0.000 0.501 41 L N -0.443 120.855 121.223 0.126 0.000 2.131 41 L HA -0.132 4.209 4.340 0.000 0.000 0.210 41 L C 2.349 179.186 176.870 -0.055 0.000 1.092 41 L CA 0.747 55.611 54.840 0.040 0.000 0.759 41 L CB -0.309 41.802 42.059 0.086 0.000 0.903 41 L HN 0.323 nan 8.230 nan 0.000 0.435 42 L N 0.121 121.318 121.223 -0.043 0.000 2.109 42 L HA -0.165 4.176 4.340 0.000 0.000 0.207 42 L C 2.463 179.229 176.870 -0.172 0.000 1.086 42 L CA 1.723 56.474 54.840 -0.150 0.000 0.760 42 L CB -0.384 41.623 42.059 -0.087 0.000 0.910 42 L HN 0.032 nan 8.230 nan 0.000 0.437 43 K N -0.834 119.469 120.400 -0.163 0.000 2.062 43 K HA -0.078 4.242 4.320 0.000 0.000 0.205 43 K C -0.376 175.932 176.600 -0.486 0.000 1.051 43 K CA 1.233 57.331 56.287 -0.316 0.000 0.941 43 K CB -0.175 32.018 32.500 -0.510 0.000 0.719 43 K HN 0.316 nan 8.250 nan 0.000 0.440 44 Y N 1.086 121.292 120.300 -0.157 0.000 2.388 44 Y HA 0.303 4.853 4.550 -0.000 0.000 0.328 44 Y C -0.847 174.989 175.900 -0.107 0.000 0.963 44 Y CA -1.561 56.450 58.100 -0.149 0.000 1.240 44 Y CB 1.203 39.499 38.460 -0.274 0.000 1.118 44 Y HN -0.036 nan 8.280 nan 0.000 0.484 45 D N 1.503 121.952 120.400 0.083 0.000 2.381 45 D HA 0.201 4.841 4.640 0.000 0.000 0.235 45 D C 0.348 176.676 176.300 0.045 0.000 1.068 45 D CA -0.031 54.005 54.000 0.060 0.000 0.832 45 D CB 1.851 42.707 40.800 0.094 0.000 1.101 45 D HN 0.504 nan 8.370 nan 0.000 0.515 46 S N 1.814 117.522 115.700 0.013 0.000 2.399 46 S HA -0.112 4.358 4.470 0.000 0.000 0.231 46 S C 1.761 176.305 174.600 -0.093 0.000 1.022 46 S CA 1.222 59.412 58.200 -0.017 0.000 0.983 46 S CB 0.204 63.399 63.200 -0.010 0.000 0.803 46 S HN 0.583 nan 8.310 nan 0.000 0.480 47 T N 0.794 115.235 114.554 -0.189 0.000 2.852 47 T HA 0.132 4.482 4.350 0.000 0.000 0.256 47 T C 0.974 175.339 174.700 -0.558 0.000 1.038 47 T CA 0.877 62.697 62.100 -0.468 0.000 1.141 47 T CB -0.202 68.221 68.868 -0.742 0.000 0.869 47 T HN 0.375 nan 8.240 nan 0.000 0.439 48 F N 0.785 120.717 119.950 -0.031 0.000 2.704 48 F HA 0.505 5.032 4.527 -0.000 0.000 0.304 48 F C 1.595 177.378 175.800 -0.028 0.000 1.094 48 F CA -0.022 57.949 58.000 -0.050 0.000 1.275 48 F CB 0.106 39.071 39.000 -0.059 0.000 1.073 48 F HN 0.368 nan 8.300 nan 0.000 0.586 49 G N 0.226 109.098 108.800 0.121 0.000 2.526 49 G HA2 -0.093 3.867 3.960 0.000 0.000 0.250 49 G HA3 -0.093 3.867 3.960 0.000 0.000 0.250 49 G C -1.165 173.801 174.900 0.111 0.000 1.289 49 G CA -0.840 44.321 45.100 0.102 0.000 0.947 49 G HN -0.043 nan 8.290 nan 0.000 0.517 50 V N 1.102 121.076 119.914 0.100 0.000 2.461 50 V HA 0.393 4.513 4.120 0.000 0.000 0.275 50 V C 0.478 176.621 176.094 0.081 0.000 1.047 50 V CA -0.535 61.798 62.300 0.055 0.000 0.955 50 V CB 1.093 32.955 31.823 0.065 0.000 0.988 50 V HN 0.738 nan 8.190 nan 0.000 0.471 51 Y N 5.560 125.785 120.300 -0.126 0.000 2.632 51 Y HA 0.025 4.575 4.550 -0.000 0.000 0.329 51 Y C 1.520 177.369 175.900 -0.085 0.000 1.174 51 Y CA -0.925 57.120 58.100 -0.091 0.000 1.469 51 Y CB 0.357 38.745 38.460 -0.120 0.000 1.242 51 Y HN 0.869 nan 8.280 nan 0.000 0.540 52 N N 2.713 121.324 118.700 -0.149 0.000 2.571 52 N HA -0.088 4.652 4.740 0.000 0.000 0.189 52 N C -0.460 174.861 175.510 -0.316 0.000 1.154 52 N CA 0.659 53.593 53.050 -0.194 0.000 0.907 52 N CB 0.033 38.464 38.487 -0.093 0.000 0.977 52 N HN 0.248 nan 8.380 nan 0.000 0.449 53 K N 0.562 120.593 120.400 -0.616 0.000 2.106 53 K HA 0.158 4.478 4.320 0.000 0.000 0.246 53 K C -0.326 176.110 176.600 -0.273 0.000 0.987 53 K CA -0.727 55.277 56.287 -0.472 0.000 0.904 53 K CB 1.182 33.261 32.500 -0.702 0.000 1.071 53 K HN 0.075 nan 8.250 nan 0.000 0.453 54 K N 1.594 121.901 120.400 -0.155 0.000 2.349 54 K HA 0.160 4.480 4.320 0.000 0.000 0.289 54 K C -0.993 175.565 176.600 -0.069 0.000 1.064 54 K CA -0.252 55.985 56.287 -0.083 0.000 0.947 54 K CB 0.427 32.905 32.500 -0.037 0.000 1.007 54 K HN 0.225 nan 8.250 nan 0.000 0.478 55 V N 4.743 124.627 119.914 -0.051 0.000 2.448 55 V HA 0.320 4.440 4.120 0.000 0.000 0.295 55 V C -0.669 175.426 176.094 0.002 0.000 1.025 55 V CA -0.758 61.529 62.300 -0.022 0.000 0.859 55 V CB 1.566 33.383 31.823 -0.010 0.000 0.988 55 V HN 0.846 nan 8.190 nan 0.000 0.431 56 E N 1.934 122.141 120.200 0.011 0.000 2.359 56 E HA 0.751 5.101 4.350 0.000 0.000 0.266 56 E C -0.879 175.733 176.600 0.020 0.000 0.920 56 E CA -0.696 55.718 56.400 0.023 0.000 0.788 56 E CB 2.344 32.058 29.700 0.024 0.000 1.279 56 E HN 0.758 nan 8.360 nan 0.000 0.438 57 S N -0.538 115.179 115.700 0.028 0.000 2.536 57 S HA 0.959 5.430 4.470 0.000 0.000 0.298 57 S C -0.225 174.387 174.600 0.020 0.000 1.083 57 S CA -0.807 57.405 58.200 0.020 0.000 0.995 57 S CB 1.775 64.992 63.200 0.028 0.000 1.058 57 S HN 0.641 nan 8.310 nan 0.000 0.488 58 R N 0.691 121.200 120.500 0.015 0.000 2.885 58 R HA 0.723 5.063 4.340 0.000 0.000 0.260 58 R C -1.297 175.010 176.300 0.013 0.000 1.107 58 R CA -0.828 55.282 56.100 0.016 0.000 0.978 58 R CB -0.833 29.478 30.300 0.018 0.000 1.227 58 R HN 0.773 nan 8.270 nan 0.000 0.473 59 D N 0.571 120.979 120.400 0.013 0.000 2.434 59 D HA 0.355 4.995 4.640 0.000 0.000 0.252 59 D C 1.319 177.625 176.300 0.011 0.000 1.185 59 D CA 2.006 56.012 54.000 0.011 0.000 0.886 59 D CB 0.661 41.467 40.800 0.011 0.000 1.148 59 D HN 1.159 nan 8.370 nan 0.000 0.483 60 G N 1.732 110.537 108.800 0.008 0.000 2.233 60 G HA2 -0.003 3.957 3.960 0.000 0.000 0.270 60 G HA3 -0.003 3.957 3.960 0.000 0.000 0.270 60 G C 0.255 175.159 174.900 0.007 0.000 1.011 60 G CA 0.621 45.725 45.100 0.008 0.000 0.762 60 G HN 0.921 nan 8.290 nan 0.000 0.511 61 A N -1.165 121.656 122.820 0.002 0.000 2.599 61 A HA 0.780 5.100 4.320 0.000 0.000 0.294 61 A C -0.373 177.204 177.584 -0.013 0.000 1.055 61 A CA -0.247 51.789 52.037 -0.001 0.000 0.683 61 A CB 0.974 19.985 19.000 0.018 0.000 1.278 61 A HN 1.727 nan 8.150 nan 0.000 0.412 62 I N -1.087 119.464 120.570 -0.031 0.000 2.750 62 I HA 0.924 5.095 4.170 0.000 0.000 0.308 62 I C -1.040 175.081 176.117 0.006 0.000 1.016 62 I CA -1.179 60.100 61.300 -0.034 0.000 1.098 62 I CB 2.094 40.032 38.000 -0.103 0.000 1.279 62 I HN 0.290 nan 8.210 nan 0.000 0.454 63 V N 4.867 124.790 119.914 0.016 0.000 2.531 63 V HA 0.453 4.573 4.120 0.000 0.000 0.301 63 V C -0.343 175.775 176.094 0.040 0.000 1.034 63 V CA -0.587 61.742 62.300 0.048 0.000 0.865 63 V CB 1.681 33.531 31.823 0.045 0.000 0.995 63 V HN 0.592 nan 8.190 nan 0.000 0.424 64 V N 3.259 123.217 119.914 0.074 0.000 2.376 64 V HA 0.435 4.555 4.120 0.000 0.000 0.287 64 V C -0.095 176.055 176.094 0.094 0.000 1.015 64 V CA -0.525 61.775 62.300 -0.001 0.000 0.834 64 V CB 1.190 32.919 31.823 -0.157 0.000 1.001 64 V HN 0.973 nan 8.190 nan 0.000 0.428 65 D N 4.558 124.990 120.400 0.053 0.000 2.686 65 D HA -0.186 4.454 4.640 0.000 0.000 0.235 65 D C 1.421 177.805 176.300 0.139 0.000 1.160 65 D CA 2.021 56.086 54.000 0.109 0.000 0.645 65 D CB -0.987 39.928 40.800 0.192 0.000 1.039 65 D HN 1.347 nan 8.370 nan 0.000 0.423 66 G N -1.878 106.983 108.800 0.101 0.000 2.245 66 G HA2 -0.302 3.659 3.960 0.000 0.000 0.264 66 G HA3 -0.302 3.659 3.960 0.000 0.000 0.264 66 G C 0.639 175.610 174.900 0.118 0.000 0.985 66 G CA 1.137 46.292 45.100 0.092 0.000 0.625 66 G HN 1.017 nan 8.290 nan 0.000 0.536 67 R N 0.804 121.418 120.500 0.190 0.000 2.267 67 R HA 0.723 5.063 4.340 0.000 0.000 0.319 67 R C 0.184 176.599 176.300 0.192 0.000 1.067 67 R CA 0.585 56.813 56.100 0.212 0.000 0.936 67 R CB 0.395 30.897 30.300 0.337 0.000 1.006 67 R HN 0.826 nan 8.270 nan 0.000 0.452 68 E N 2.351 122.632 120.200 0.136 0.000 2.200 68 E HA 0.442 4.792 4.350 0.000 0.000 0.283 68 E C -1.172 175.500 176.600 0.120 0.000 1.015 68 E CA -0.516 55.948 56.400 0.107 0.000 0.819 68 E CB 0.838 30.582 29.700 0.073 0.000 1.081 68 E HN 0.567 nan 8.360 nan 0.000 0.397 69 I N 4.463 125.100 120.570 0.110 0.000 2.389 69 I HA 0.233 4.404 4.170 0.000 0.000 0.288 69 I C -0.198 175.950 176.117 0.052 0.000 0.999 69 I CA -0.595 60.772 61.300 0.112 0.000 1.129 69 I CB 1.760 39.864 38.000 0.175 0.000 1.288 69 I HN 0.394 nan 8.210 nan 0.000 0.444 70 K N 5.688 126.127 120.400 0.065 0.000 2.401 70 K HA 0.388 4.708 4.320 0.000 0.000 0.278 70 K C -0.663 175.955 176.600 0.030 0.000 1.018 70 K CA -0.233 56.085 56.287 0.053 0.000 0.981 70 K CB 0.731 33.280 32.500 0.082 0.000 0.933 70 K HN 0.341 nan 8.250 nan 0.000 0.477 71 I N 4.690 125.265 120.570 0.007 0.000 2.378 71 I HA 0.350 4.520 4.170 0.000 0.000 0.291 71 I C 0.081 176.208 176.117 0.017 0.000 0.992 71 I CA -0.640 60.652 61.300 -0.013 0.000 1.154 71 I CB 1.024 38.998 38.000 -0.044 0.000 1.315 71 I HN 0.494 nan 8.210 nan 0.000 0.448 72 I N 4.411 125.003 120.570 0.037 0.000 2.603 72 I HA 0.653 4.823 4.170 0.000 0.000 0.300 72 I C 0.189 176.327 176.117 0.036 0.000 1.017 72 I CA -0.732 60.585 61.300 0.028 0.000 1.098 72 I CB 2.227 40.236 38.000 0.016 0.000 1.279 72 I HN 0.639 nan 8.210 nan 0.000 0.437 73 A N 3.757 126.590 122.820 0.022 0.000 3.105 73 A HA 0.584 4.904 4.320 0.000 0.000 0.336 73 A C -0.646 176.954 177.584 0.027 0.000 1.042 73 A CA -0.232 51.827 52.037 0.036 0.000 0.851 73 A CB 0.033 19.051 19.000 0.030 0.000 1.068 73 A HN 0.615 nan 8.150 nan 0.000 0.477 74 E N 0.662 120.880 120.200 0.030 0.000 2.220 74 E HA 0.376 4.726 4.350 0.000 0.000 0.256 74 E C 0.732 177.364 176.600 0.054 0.000 0.881 74 E CA -0.561 55.844 56.400 0.009 0.000 0.766 74 E CB 0.946 30.612 29.700 -0.058 0.000 1.187 74 E HN 0.447 nan 8.360 nan 0.000 0.419 75 R N 2.986 123.526 120.500 0.068 0.000 2.115 75 R HA -0.031 4.310 4.340 0.000 0.000 0.230 75 R C -0.112 176.282 176.300 0.156 0.000 1.111 75 R CA 0.954 57.132 56.100 0.128 0.000 0.976 75 R CB 0.297 30.655 30.300 0.097 0.000 0.870 75 R HN 0.433 nan 8.270 nan 0.000 0.445 76 D N 0.306 120.731 120.400 0.041 0.000 2.396 76 D HA 0.111 4.751 4.640 0.000 0.000 0.225 76 D C -1.773 174.432 176.300 -0.158 0.000 1.121 76 D CA -2.526 51.451 54.000 -0.037 0.000 0.853 76 D CB 1.846 42.621 40.800 -0.042 0.000 1.043 76 D HN 0.031 nan 8.370 nan 0.000 0.500 77 P HA -0.133 nan 4.420 nan 0.000 0.220 77 P C 0.984 178.078 177.300 -0.344 0.000 1.148 77 P CA 0.812 63.648 63.100 -0.440 0.000 0.803 77 P CB 0.490 31.646 31.700 -0.907 0.000 0.782 78 K N -0.302 119.945 120.400 -0.255 0.000 2.152 78 K HA -0.101 4.219 4.320 0.000 0.000 0.206 78 K C 1.347 177.935 176.600 -0.020 0.000 1.048 78 K CA 1.056 57.281 56.287 -0.104 0.000 0.933 78 K CB -0.422 31.994 32.500 -0.139 0.000 0.721 78 K HN 0.142 nan 8.250 nan 0.000 0.447 79 N N 0.721 119.354 118.700 -0.112 0.000 2.383 79 N HA 0.052 4.792 4.740 0.000 0.000 0.192 79 N C -0.018 175.350 175.510 -0.237 0.000 1.141 79 N CA 0.307 53.288 53.050 -0.114 0.000 0.851 79 N CB 0.124 38.554 38.487 -0.094 0.000 0.976 79 N HN 0.108 nan 8.380 nan 0.000 0.465 80 L N 2.198 123.180 121.223 -0.401 0.000 2.397 80 L HA 0.200 4.540 4.340 0.000 0.000 0.271 80 L C -1.380 175.059 176.870 -0.719 0.000 1.148 80 L CA -1.304 53.068 54.840 -0.780 0.000 0.825 80 L CB 0.680 41.900 42.059 -1.398 0.000 1.117 80 L HN -0.132 nan 8.230 nan 0.000 0.456 81 P HA -0.017 nan 4.420 nan 0.000 0.235 81 P C 0.469 177.770 177.300 0.002 0.000 1.725 81 P CA 0.111 63.069 63.100 -0.237 0.000 0.894 81 P CB -0.239 31.381 31.700 -0.132 0.000 1.704 82 W N 0.539 121.851 121.300 0.019 0.000 2.418 82 W HA -0.046 4.616 4.660 0.003 0.000 0.292 82 W C 2.391 178.914 176.519 0.008 0.000 1.213 82 W CA 0.292 57.652 57.345 0.026 0.000 1.283 82 W CB -0.634 28.856 29.460 0.051 0.000 1.119 82 W HN 0.098 nan 8.180 nan 0.000 0.542 83 A N 0.959 123.898 122.820 0.199 0.000 1.858 83 A HA -0.200 4.120 4.320 0.000 0.000 0.216 83 A C 1.937 179.570 177.584 0.081 0.000 1.190 83 A CA 1.584 53.683 52.037 0.103 0.000 0.617 83 A CB -0.805 18.217 19.000 0.037 0.000 0.827 83 A HN 0.148 nan 8.150 nan 0.000 0.443 84 K N -0.561 119.876 120.400 0.063 0.000 2.059 84 K HA -0.160 4.160 4.320 0.000 0.000 0.212 84 K C 1.613 178.259 176.600 0.076 0.000 1.050 84 K CA 1.770 58.088 56.287 0.052 0.000 0.927 84 K CB -0.405 32.115 32.500 0.033 0.000 0.714 84 K HN 0.528 nan 8.250 nan 0.000 0.447 85 L N -0.418 120.882 121.223 0.128 0.000 2.591 85 L HA 0.074 4.414 4.340 0.000 0.000 0.228 85 L C 0.975 177.906 176.870 0.101 0.000 1.133 85 L CA 0.352 55.272 54.840 0.134 0.000 0.880 85 L CB -0.074 42.117 42.059 0.220 0.000 1.033 85 L HN 0.413 nan 8.230 nan 0.000 0.450 86 G N 1.308 110.163 108.800 0.092 0.000 2.246 86 G HA2 -0.249 3.711 3.960 0.000 0.000 0.273 86 G HA3 -0.249 3.711 3.960 0.000 0.000 0.273 86 G C 0.179 175.099 174.900 0.033 0.000 1.055 86 G CA -0.364 44.769 45.100 0.054 0.000 0.851 86 G HN 0.166 nan 8.290 nan 0.000 0.500 87 I N 1.001 121.598 120.570 0.046 0.000 2.587 87 I HA 0.103 4.273 4.170 0.000 0.000 0.284 87 I C 1.122 177.200 176.117 -0.065 0.000 1.134 87 I CA -0.228 61.039 61.300 -0.054 0.000 1.410 87 I CB 0.623 38.509 38.000 -0.189 0.000 1.392 87 I HN 0.114 nan 8.210 nan 0.000 0.545 88 D N 5.353 125.704 120.400 -0.081 0.000 2.110 88 D HA 0.009 4.649 4.640 0.000 0.000 0.202 88 D C 0.380 176.623 176.300 -0.096 0.000 0.975 88 D CA 1.385 55.344 54.000 -0.069 0.000 0.839 88 D CB 0.562 41.326 40.800 -0.060 0.000 0.996 88 D HN 0.250 nan 8.370 nan 0.000 0.464 89 V N 1.551 121.380 119.914 -0.142 0.000 2.577 89 V HA 0.256 4.376 4.120 0.000 0.000 0.303 89 V C -0.155 175.782 176.094 -0.260 0.000 1.042 89 V CA -0.802 61.402 62.300 -0.160 0.000 0.872 89 V CB 2.663 34.412 31.823 -0.123 0.000 0.998 89 V HN -0.229 nan 8.190 nan 0.000 0.423 90 V N 5.622 125.349 119.914 -0.311 0.000 2.439 90 V HA 0.438 4.558 4.120 0.000 0.000 0.282 90 V C -0.074 175.850 176.094 -0.284 0.000 1.039 90 V CA -0.554 61.479 62.300 -0.445 0.000 0.913 90 V CB 1.675 33.115 31.823 -0.638 0.000 0.983 90 V HN 0.574 nan 8.190 nan 0.000 0.460 91 I N 4.172 124.609 120.570 -0.221 0.000 2.301 91 I HA 0.301 4.471 4.170 0.000 0.000 0.292 91 I C 0.323 176.396 176.117 -0.074 0.000 1.046 91 I CA -0.504 60.733 61.300 -0.105 0.000 1.282 91 I CB 1.034 39.013 38.000 -0.036 0.000 1.409 91 I HN 0.663 nan 8.210 nan 0.000 0.484 92 E N 5.351 125.530 120.200 -0.034 0.000 1.986 92 E HA 0.242 4.592 4.350 0.000 0.000 0.264 92 E C 0.008 176.706 176.600 0.163 0.000 1.023 92 E CA -0.257 56.194 56.400 0.084 0.000 0.834 92 E CB 0.370 30.170 29.700 0.167 0.000 1.111 92 E HN 0.486 nan 8.360 nan 0.000 0.417 93 S N 1.294 117.102 115.700 0.180 0.000 2.809 93 S HA 0.045 4.515 4.470 0.000 0.000 0.248 93 S C 1.022 175.721 174.600 0.165 0.000 1.071 93 S CA 0.024 58.321 58.200 0.161 0.000 1.059 93 S CB -0.125 63.159 63.200 0.140 0.000 0.923 93 S HN 0.404 nan 8.310 nan 0.000 0.516 94 T N -2.295 112.380 114.554 0.202 0.000 3.043 94 T HA 0.390 4.740 4.350 0.000 0.000 0.263 94 T C 1.883 176.611 174.700 0.048 0.000 1.094 94 T CA 1.092 63.277 62.100 0.142 0.000 1.127 94 T CB -0.561 68.409 68.868 0.170 0.000 0.905 94 T HN 1.327 nan 8.240 nan 0.000 0.490 95 G N 0.739 109.574 108.800 0.059 0.000 2.234 95 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 95 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 95 G C 0.940 175.808 174.900 -0.053 0.000 0.987 95 G CA 0.678 45.788 45.100 0.015 0.000 0.625 95 G HN 1.528 nan 8.290 nan 0.000 0.532 96 V N -3.271 116.524 119.914 -0.198 0.000 3.528 96 V HA 0.715 4.836 4.120 0.000 0.000 0.294 96 V C 0.674 176.471 176.094 -0.496 0.000 1.404 96 V CA 0.249 62.307 62.300 -0.402 0.000 1.065 96 V CB -0.328 31.151 31.823 -0.572 0.000 0.904 96 V HN 0.351 nan 8.190 nan 0.000 0.435 97 F N 1.641 121.678 119.950 0.145 0.000 2.679 97 F HA 0.478 5.005 4.527 0.000 0.000 0.354 97 F C 1.509 177.475 175.800 0.277 0.000 1.423 97 F CA -0.190 57.916 58.000 0.176 0.000 1.141 97 F CB 0.657 39.779 39.000 0.203 0.000 1.168 97 F HN 0.178 nan 8.300 nan 0.000 0.530 98 S N -2.299 113.605 115.700 0.340 0.000 2.575 98 S HA 0.184 4.654 4.470 0.000 0.000 0.215 98 S C 0.684 175.540 174.600 0.426 0.000 0.966 98 S CA -0.178 58.234 58.200 0.354 0.000 0.911 98 S CB -0.079 63.231 63.200 0.184 0.000 0.780 98 S HN 0.104 nan 8.310 nan 0.000 0.514 99 S N 0.940 116.826 115.700 0.311 0.000 2.654 99 S HA 0.735 5.205 4.470 0.000 0.000 0.283 99 S C 1.398 175.845 174.600 -0.255 0.000 1.180 99 S CA -0.325 57.968 58.200 0.154 0.000 1.021 99 S CB 1.447 64.689 63.200 0.070 0.000 1.018 99 S HN 0.438 nan 8.310 nan 0.000 0.532 100 A N 1.801 124.308 122.820 -0.522 0.000 1.883 100 A HA 0.050 4.371 4.320 0.000 0.000 0.217 100 A C 1.279 178.542 177.584 -0.534 0.000 1.186 100 A CA 1.917 53.349 52.037 -1.008 0.000 0.624 100 A CB -0.750 17.990 19.000 -0.433 0.000 0.822 100 A HN 0.920 nan 8.150 nan 0.000 0.444 101 T N -4.964 109.437 114.554 -0.255 0.000 2.868 101 T HA 0.630 4.980 4.350 0.000 0.000 0.306 101 T C -0.660 173.998 174.700 -0.070 0.000 1.224 101 T CA 0.158 62.168 62.100 -0.150 0.000 1.012 101 T CB 1.702 70.501 68.868 -0.115 0.000 1.221 101 T HN 0.682 nan 8.240 nan 0.000 0.499 102 S N -0.903 114.773 115.700 -0.041 0.000 2.636 102 S HA 0.550 5.021 4.470 0.000 0.000 0.266 102 S C 1.096 175.694 174.600 -0.003 0.000 1.147 102 S CA 0.461 58.660 58.200 -0.001 0.000 0.815 102 S CB 0.657 63.886 63.200 0.049 0.000 1.119 102 S HN 1.146 nan 8.310 nan 0.000 0.470 103 D N 0.781 121.185 120.400 0.007 0.000 2.104 103 D HA -0.064 4.576 4.640 0.000 0.000 0.194 103 D C 1.933 178.243 176.300 0.018 0.000 0.994 103 D CA 2.497 56.499 54.000 0.003 0.000 0.830 103 D CB -1.004 39.799 40.800 0.005 0.000 0.959 103 D HN 0.791 nan 8.370 nan 0.000 0.452 104 K N -0.617 119.817 120.400 0.056 0.000 2.305 104 K HA 0.523 4.843 4.320 0.000 0.000 0.199 104 K C 1.485 178.185 176.600 0.167 0.000 1.047 104 K CA 1.396 57.747 56.287 0.106 0.000 0.976 104 K CB -0.194 32.379 32.500 0.121 0.000 0.765 104 K HN 1.674 nan 8.250 nan 0.000 0.474 105 G N -3.008 105.870 108.800 0.129 0.000 2.351 105 G HA2 0.502 4.462 3.960 0.000 0.000 0.353 105 G HA3 0.502 4.462 3.960 0.000 0.000 0.353 105 G C -0.197 174.742 174.900 0.064 0.000 1.358 105 G CA 0.015 45.112 45.100 -0.006 0.000 0.995 105 G HN 1.170 nan 8.290 nan 0.000 0.611 106 G N -2.070 106.627 108.800 -0.172 0.000 2.660 106 G HA2 0.673 4.633 3.960 0.000 0.000 0.290 106 G HA3 0.673 4.633 3.960 0.000 0.000 0.290 106 G C 0.438 175.236 174.900 -0.171 0.000 1.432 106 G CA 0.486 45.536 45.100 -0.084 0.000 0.807 106 G HN 1.786 nan 8.290 nan 0.000 0.485 107 Y N -0.622 119.746 120.300 0.113 0.000 2.274 107 Y HA 0.141 4.691 4.550 -0.000 0.000 0.290 107 Y C 2.168 178.162 175.900 0.158 0.000 1.145 107 Y CA 0.877 59.095 58.100 0.197 0.000 1.203 107 Y CB -0.441 38.161 38.460 0.237 0.000 0.984 107 Y HN 0.234 nan 8.280 nan 0.000 0.533 108 L N 0.543 121.677 121.223 -0.148 0.000 2.362 108 L HA -0.140 4.200 4.340 0.000 0.000 0.219 108 L C 1.511 178.385 176.870 0.007 0.000 1.134 108 L CA 0.974 55.817 54.840 0.006 0.000 0.807 108 L CB -0.489 41.502 42.059 -0.113 0.000 0.927 108 L HN 0.241 nan 8.230 nan 0.000 0.447 109 D N -0.782 119.554 120.400 -0.107 0.000 2.182 109 D HA -0.207 4.433 4.640 0.000 0.000 0.201 109 D C 1.995 178.263 176.300 -0.054 0.000 0.986 109 D CA 1.116 55.034 54.000 -0.136 0.000 0.847 109 D CB -0.198 40.423 40.800 -0.298 0.000 0.942 109 D HN 0.398 nan 8.370 nan 0.000 0.467 110 H N -0.167 118.978 119.070 0.125 0.000 2.422 110 H HA -0.069 4.487 4.556 -0.000 0.000 0.298 110 H C 2.230 177.710 175.328 0.255 0.000 1.098 110 H CA 1.516 57.733 56.048 0.283 0.000 1.315 110 H CB 0.104 30.040 29.762 0.290 0.000 1.382 110 H HN 0.228 nan 8.280 nan 0.000 0.523 111 V N -1.554 118.516 119.914 0.261 0.000 2.788 111 V HA 0.074 4.194 4.120 0.000 0.000 0.241 111 V C 1.727 177.894 176.094 0.121 0.000 1.083 111 V CA 0.772 63.179 62.300 0.179 0.000 1.103 111 V CB 0.005 31.915 31.823 0.145 0.000 0.800 111 V HN 0.095 nan 8.190 nan 0.000 0.476 112 N N 0.051 118.813 118.700 0.102 0.000 2.376 112 N HA -0.006 4.734 4.740 0.000 0.000 0.177 112 N C 1.655 177.231 175.510 0.111 0.000 1.024 112 N CA 1.817 54.916 53.050 0.082 0.000 0.893 112 N CB -0.087 38.434 38.487 0.057 0.000 0.980 112 N HN 0.822 nan 8.380 nan 0.000 0.439 113 H N -1.160 117.910 119.070 -0.001 0.000 3.067 113 H HA 0.461 5.017 4.556 -0.001 0.000 0.241 113 H C 1.426 176.743 175.328 -0.018 0.000 0.961 113 H CA 0.515 56.550 56.048 -0.022 0.000 1.123 113 H CB 0.253 29.981 29.762 -0.057 0.000 1.448 113 H HN 0.056 nan 8.280 nan 0.000 0.457 114 A N -0.274 122.553 122.820 0.012 0.000 2.123 114 A HA 0.335 4.655 4.320 0.000 0.000 0.214 114 A C 1.920 179.542 177.584 0.063 0.000 1.152 114 A CA 1.046 53.062 52.037 -0.035 0.000 0.728 114 A CB -0.615 18.360 19.000 -0.042 0.000 0.814 114 A HN 0.739 nan 8.150 nan 0.000 0.464 115 G N -2.121 106.744 108.800 0.107 0.000 2.157 115 G HA2 0.118 4.078 3.960 0.000 0.000 0.239 115 G HA3 0.118 4.078 3.960 0.000 0.000 0.239 115 G C 0.425 175.428 174.900 0.171 0.000 0.982 115 G CA 0.312 45.475 45.100 0.105 0.000 0.650 115 G HN 1.524 nan 8.290 nan 0.000 0.527 116 A N -0.364 122.613 122.820 0.261 0.000 2.386 116 A HA 0.715 5.035 4.320 0.000 0.000 0.248 116 A C 1.358 178.991 177.584 0.083 0.000 1.082 116 A CA 1.223 53.348 52.037 0.147 0.000 0.789 116 A CB 0.427 19.458 19.000 0.052 0.000 1.025 116 A HN 0.262 nan 8.150 nan 0.000 0.490 117 K N 0.098 120.516 120.400 0.031 0.000 2.025 117 K HA -0.023 4.297 4.320 0.000 0.000 0.207 117 K C 0.145 176.759 176.600 0.023 0.000 1.049 117 K CA 1.688 57.988 56.287 0.022 0.000 0.933 117 K CB -0.062 32.438 32.500 -0.000 0.000 0.714 117 K HN 0.708 nan 8.250 nan 0.000 0.438 118 K N -1.062 119.338 120.400 0.000 0.000 2.508 118 K HA 0.462 4.782 4.320 0.000 0.000 0.260 118 K C -1.828 174.760 176.600 -0.020 0.000 0.949 118 K CA -0.795 55.492 56.287 0.000 0.000 0.834 118 K CB 3.132 35.619 32.500 -0.022 0.000 1.365 118 K HN -0.217 nan 8.250 nan 0.000 0.437 119 V N 3.655 123.575 119.914 0.010 0.000 2.638 119 V HA 0.522 4.642 4.120 0.000 0.000 0.306 119 V C -1.397 174.679 176.094 -0.031 0.000 1.052 119 V CA -0.725 61.570 62.300 -0.009 0.000 0.885 119 V CB 1.418 33.307 31.823 0.111 0.000 0.999 119 V HN 0.618 nan 8.190 nan 0.000 0.424 120 I N 7.049 127.579 120.570 -0.067 0.000 2.312 120 I HA 0.352 4.523 4.170 0.000 0.000 0.290 120 I C -0.449 175.638 176.117 -0.050 0.000 1.008 120 I CA -0.578 60.681 61.300 -0.068 0.000 1.226 120 I CB 1.591 39.545 38.000 -0.077 0.000 1.371 120 I HN 0.453 nan 8.210 nan 0.000 0.468 121 L N 7.092 128.267 121.223 -0.081 0.000 2.281 121 L HA 0.261 4.601 4.340 0.000 0.000 0.285 121 L C 1.131 178.018 176.870 0.028 0.000 1.074 121 L CA 0.308 55.114 54.840 -0.057 0.000 0.817 121 L CB 1.076 42.984 42.059 -0.250 0.000 1.168 121 L HN 0.712 nan 8.230 nan 0.000 0.434 122 T N 2.379 116.998 114.554 0.108 0.000 3.327 122 T HA 0.435 4.785 4.350 0.000 0.000 0.241 122 T C -0.039 174.785 174.700 0.206 0.000 0.907 122 T CA -0.102 62.144 62.100 0.245 0.000 0.931 122 T CB -0.588 68.448 68.868 0.280 0.000 1.112 122 T HN 0.419 nan 8.240 nan 0.000 0.589 123 V N 0.300 120.291 119.914 0.130 0.000 3.236 123 V HA 0.514 4.634 4.120 0.000 0.000 0.287 123 V C -2.832 173.291 176.094 0.049 0.000 1.491 123 V CA -2.217 60.120 62.300 0.062 0.000 1.037 123 V CB 2.649 34.499 31.823 0.044 0.000 1.160 123 V HN 0.125 nan 8.190 nan 0.000 0.453 124 P HA 0.277 nan 4.420 nan 0.000 0.268 124 P C -0.540 176.781 177.300 0.035 0.000 1.205 124 P CA 0.265 63.384 63.100 0.031 0.000 0.771 124 P CB 0.704 32.422 31.700 0.031 0.000 0.858 125 A N 3.758 126.593 122.820 0.025 0.000 2.386 125 A HA 0.155 4.475 4.320 0.000 0.000 0.248 125 A C 1.301 178.949 177.584 0.106 0.000 1.082 125 A CA -0.122 51.962 52.037 0.079 0.000 0.789 125 A CB 0.155 19.200 19.000 0.076 0.000 1.025 125 A HN 0.368 nan 8.150 nan 0.000 0.490 126 K N 0.485 120.972 120.400 0.145 0.000 2.418 126 K HA 0.018 4.338 4.320 0.000 0.000 0.195 126 K C -0.148 176.514 176.600 0.103 0.000 1.035 126 K CA 0.952 57.303 56.287 0.107 0.000 1.003 126 K CB -0.244 32.316 32.500 0.101 0.000 0.793 126 K HN 0.927 nan 8.250 nan 0.000 0.494 127 D N -1.344 119.140 120.400 0.139 0.000 2.712 127 D HA 0.101 4.741 4.640 0.000 0.000 0.252 127 D C -0.457 175.914 176.300 0.118 0.000 1.123 127 D CA -0.793 53.278 54.000 0.118 0.000 1.109 127 D CB 0.336 41.207 40.800 0.119 0.000 1.313 127 D HN -0.128 nan 8.370 nan 0.000 0.629 128 E N -0.371 119.891 120.200 0.103 0.000 2.338 128 E HA 0.477 4.827 4.350 0.000 0.000 0.272 128 E C -0.871 175.798 176.600 0.115 0.000 1.029 128 E CA -0.374 56.078 56.400 0.087 0.000 0.872 128 E CB 0.506 30.245 29.700 0.066 0.000 1.015 128 E HN 0.438 nan 8.360 nan 0.000 0.417 129 I N 3.007 123.626 120.570 0.082 0.000 2.828 129 I HA 0.162 4.333 4.170 0.000 0.000 0.295 129 I C -1.430 174.706 176.117 0.032 0.000 1.459 129 I CA -0.991 60.351 61.300 0.071 0.000 1.015 129 I CB 1.761 39.779 38.000 0.031 0.000 1.345 129 I HN 0.412 nan 8.210 nan 0.000 0.449 130 K N 3.489 123.903 120.400 0.024 0.000 2.436 130 K HA 0.224 4.544 4.320 0.000 0.000 0.282 130 K C -1.023 175.571 176.600 -0.010 0.000 1.044 130 K CA 0.652 56.944 56.287 0.009 0.000 1.028 130 K CB 0.325 32.830 32.500 0.010 0.000 0.919 130 K HN 0.513 nan 8.250 nan 0.000 0.474 131 T N 5.889 120.439 114.554 -0.007 0.000 2.792 131 T HA 0.496 4.846 4.350 0.000 0.000 0.280 131 T C -0.514 174.176 174.700 -0.017 0.000 0.990 131 T CA -0.727 61.365 62.100 -0.013 0.000 0.960 131 T CB 0.567 69.434 68.868 -0.003 0.000 0.939 131 T HN 0.304 nan 8.240 nan 0.000 0.439 132 I N 3.299 123.852 120.570 -0.028 0.000 2.509 132 I HA 0.493 4.663 4.170 0.000 0.000 0.293 132 I C -0.450 175.641 176.117 -0.044 0.000 1.020 132 I CA -1.032 60.245 61.300 -0.039 0.000 1.088 132 I CB 1.903 39.872 38.000 -0.050 0.000 1.267 132 I HN 0.317 nan 8.210 nan 0.000 0.430 133 V N 6.410 126.297 119.914 -0.046 0.000 2.407 133 V HA 0.376 4.496 4.120 0.000 0.000 0.291 133 V C 0.310 176.364 176.094 -0.067 0.000 1.018 133 V CA -0.695 61.576 62.300 -0.049 0.000 0.842 133 V CB 1.939 33.745 31.823 -0.029 0.000 0.996 133 V HN 0.464 nan 8.190 nan 0.000 0.426 134 L N 4.410 125.584 121.223 -0.081 0.000 2.485 134 L HA 0.376 4.716 4.340 0.000 0.000 0.275 134 L C 1.546 178.372 176.870 -0.074 0.000 1.207 134 L CA 1.232 56.020 54.840 -0.087 0.000 0.855 134 L CB 0.146 42.147 42.059 -0.096 0.000 1.114 134 L HN 0.974 nan 8.230 nan 0.000 0.485 135 G N 2.123 110.871 108.800 -0.086 0.000 2.205 135 G HA2 -0.248 3.712 3.960 0.000 0.000 0.261 135 G HA3 -0.248 3.712 3.960 0.000 0.000 0.261 135 G C 0.484 175.337 174.900 -0.079 0.000 0.980 135 G CA 0.374 45.430 45.100 -0.074 0.000 0.632 135 G HN 0.458 nan 8.290 nan 0.000 0.533 136 V N 0.603 120.465 119.914 -0.087 0.000 3.001 136 V HA 0.234 4.354 4.120 0.000 0.000 0.228 136 V C 1.260 177.295 176.094 -0.099 0.000 1.204 136 V CA 1.444 63.700 62.300 -0.073 0.000 1.247 136 V CB 0.240 32.035 31.823 -0.046 0.000 1.093 136 V HN 0.642 nan 8.190 nan 0.000 0.504 137 N N -0.506 118.134 118.700 -0.101 0.000 2.599 137 N HA 0.106 4.846 4.740 0.000 0.000 0.309 137 N C -0.059 175.377 175.510 -0.123 0.000 1.743 137 N CA -0.033 52.956 53.050 -0.101 0.000 0.918 137 N CB 0.381 38.841 38.487 -0.044 0.000 1.339 137 N HN 0.243 nan 8.380 nan 0.000 0.493 138 D N 0.294 120.567 120.400 -0.212 0.000 2.158 138 D HA -0.174 4.466 4.640 0.000 0.000 0.197 138 D C 1.154 177.408 176.300 -0.078 0.000 0.995 138 D CA 1.381 55.274 54.000 -0.178 0.000 0.846 138 D CB -0.017 40.637 40.800 -0.244 0.000 0.941 138 D HN 0.454 nan 8.370 nan 0.000 0.456 139 H N 0.215 119.276 119.070 -0.015 0.000 2.521 139 H HA -0.016 4.540 4.556 0.000 0.000 0.286 139 H C 1.043 176.364 175.328 -0.011 0.000 1.034 139 H CA 0.784 56.824 56.048 -0.013 0.000 1.278 139 H CB -0.149 29.607 29.762 -0.010 0.000 1.386 139 H HN 0.169 nan 8.280 nan 0.000 0.567 140 D N 0.559 121.003 120.400 0.074 0.000 2.371 140 D HA 0.003 4.643 4.640 0.000 0.000 0.221 140 D C 0.556 176.871 176.300 0.025 0.000 0.986 140 D CA 0.242 54.266 54.000 0.040 0.000 0.899 140 D CB -0.051 40.759 40.800 0.016 0.000 0.902 140 D HN 0.332 nan 8.370 nan 0.000 0.530 141 I N 1.711 122.295 120.570 0.024 0.000 2.471 141 I HA 0.057 4.227 4.170 0.000 0.000 0.286 141 I C 0.407 176.534 176.117 0.018 0.000 1.079 141 I CA -0.370 60.937 61.300 0.011 0.000 1.398 141 I CB 0.488 38.487 38.000 -0.000 0.000 1.403 141 I HN -0.079 nan 8.210 nan 0.000 0.530 142 N N 2.253 120.959 118.700 0.010 0.000 2.509 142 N HA 0.338 5.079 4.740 0.000 0.000 0.280 142 N C -0.065 175.447 175.510 0.003 0.000 1.306 142 N CA -0.916 52.139 53.050 0.008 0.000 0.782 142 N CB 1.333 39.826 38.487 0.010 0.000 1.493 142 N HN 0.268 nan 8.380 nan 0.000 0.498 143 S N -0.940 114.761 115.700 0.001 0.000 2.481 143 S HA -0.065 4.405 4.470 0.000 0.000 0.231 143 S C 0.261 174.861 174.600 0.002 0.000 0.996 143 S CA 0.655 58.854 58.200 -0.002 0.000 0.942 143 S CB -0.334 62.864 63.200 -0.003 0.000 0.768 143 S HN 0.581 nan 8.310 nan 0.000 0.520 144 D N 1.082 121.485 120.400 0.006 0.000 2.355 144 D HA 0.139 4.779 4.640 0.000 0.000 0.218 144 D C 0.273 176.582 176.300 0.015 0.000 1.004 144 D CA 0.084 54.090 54.000 0.010 0.000 0.880 144 D CB -0.104 40.703 40.800 0.012 0.000 0.911 144 D HN 0.343 nan 8.370 nan 0.000 0.528 145 L N 0.751 121.981 121.223 0.012 0.000 2.499 145 L HA 0.070 4.410 4.340 0.000 0.000 0.273 145 L C 1.791 178.674 176.870 0.022 0.000 1.195 145 L CA 0.182 55.032 54.840 0.017 0.000 0.882 145 L CB 0.600 42.663 42.059 0.008 0.000 1.133 145 L HN -0.052 nan 8.230 nan 0.000 0.483 146 K N 2.694 123.118 120.400 0.038 0.000 2.365 146 K HA 0.594 4.914 4.320 0.000 0.000 0.195 146 K C 0.529 177.171 176.600 0.070 0.000 1.079 146 K CA 0.863 57.182 56.287 0.053 0.000 0.979 146 K CB 0.632 33.172 32.500 0.067 0.000 0.929 146 K HN 0.757 nan 8.250 nan 0.000 0.523 147 A N 0.424 123.288 122.820 0.073 0.000 2.427 147 A HA 0.657 4.977 4.320 0.000 0.000 0.298 147 A C -0.812 176.778 177.584 0.009 0.000 1.036 147 A CA -0.100 51.982 52.037 0.076 0.000 0.701 147 A CB 1.420 20.542 19.000 0.204 0.000 1.250 147 A HN 1.007 nan 8.150 nan 0.000 0.412 148 V N -0.467 119.418 119.914 -0.048 0.000 2.971 148 V HA 0.901 5.022 4.120 0.000 0.000 0.309 148 V C -0.181 175.845 176.094 -0.113 0.000 1.130 148 V CA -0.487 61.773 62.300 -0.067 0.000 0.964 148 V CB 1.415 33.209 31.823 -0.047 0.000 1.029 148 V HN 1.219 nan 8.190 nan 0.000 0.427 149 S N 1.805 117.444 115.700 -0.102 0.000 2.489 149 S HA 0.437 4.907 4.470 0.000 0.000 0.291 149 S C 0.439 175.019 174.600 -0.034 0.000 1.151 149 S CA -0.372 57.780 58.200 -0.081 0.000 1.082 149 S CB 1.050 64.205 63.200 -0.075 0.000 1.019 149 S HN 0.975 nan 8.310 nan 0.000 0.492 150 N N 3.176 121.874 118.700 -0.005 0.000 2.313 150 N HA 0.375 5.115 4.740 0.000 0.000 0.207 150 N C 0.561 176.138 175.510 0.111 0.000 1.141 150 N CA 0.758 53.794 53.050 -0.023 0.000 0.830 150 N CB -0.332 38.046 38.487 -0.182 0.000 1.008 150 N HN 0.942 nan 8.380 nan 0.000 0.481 151 A N -0.811 122.081 122.820 0.121 0.000 5.953 151 A HA -0.189 4.132 4.320 0.000 0.000 0.267 151 A C 0.304 178.020 177.584 0.221 0.000 2.116 151 A CA 0.677 52.793 52.037 0.132 0.000 0.711 151 A CB -2.077 16.977 19.000 0.090 0.000 1.100 151 A HN 0.764 nan 8.150 nan 0.000 0.364 152 S N -1.408 114.377 115.700 0.142 0.000 2.718 152 S HA 0.520 4.991 4.470 0.000 0.000 0.300 152 S C 1.434 176.068 174.600 0.056 0.000 1.117 152 S CA 0.219 58.428 58.200 0.015 0.000 1.002 152 S CB 0.959 64.157 63.200 -0.003 0.000 1.092 152 S HN 2.421 nan 8.310 nan 0.000 0.542 153 C N 0.015 119.226 119.300 -0.150 0.000 2.413 153 C HA -0.044 4.416 4.460 0.000 0.000 0.276 153 C C 2.465 177.487 174.990 0.054 0.000 1.248 153 C CA 1.370 60.453 59.018 0.108 0.000 1.742 153 C CB -2.293 25.556 27.740 0.182 0.000 2.017 153 C HN 0.895 nan 8.230 nan 0.000 0.481 154 T N 1.242 115.839 114.554 0.072 0.000 2.777 154 T HA -0.107 4.244 4.350 0.000 0.000 0.266 154 T C 1.885 176.502 174.700 -0.140 0.000 1.040 154 T CA 2.323 64.373 62.100 -0.084 0.000 1.141 154 T CB -0.664 68.276 68.868 0.121 0.000 0.868 154 T HN 0.709 nan 8.240 nan 0.000 0.444 155 T N 2.488 117.019 114.554 -0.037 0.000 2.788 155 T HA -0.088 4.263 4.350 0.000 0.000 0.268 155 T C 1.976 176.652 174.700 -0.040 0.000 1.044 155 T CA 0.821 62.904 62.100 -0.027 0.000 1.139 155 T CB -0.335 68.541 68.868 0.013 0.000 0.867 155 T HN 0.391 nan 8.240 nan 0.000 0.454 156 N N 0.401 119.096 118.700 -0.009 0.000 2.223 156 N HA -0.103 4.637 4.740 0.000 0.000 0.185 156 N C 2.158 177.612 175.510 -0.093 0.000 1.016 156 N CA 0.952 53.998 53.050 -0.007 0.000 0.863 156 N CB -0.312 38.235 38.487 0.101 0.000 0.983 156 N HN 0.392 nan 8.380 nan 0.000 0.429 157 C N 0.443 119.583 119.300 -0.267 0.000 2.476 157 C HA 0.044 4.504 4.460 0.000 0.000 0.278 157 C C 2.662 177.545 174.990 -0.179 0.000 1.274 157 C CA 0.191 59.005 59.018 -0.339 0.000 1.713 157 C CB -1.045 26.156 27.740 -0.898 0.000 2.039 157 C HN 0.348 nan 8.230 nan 0.000 0.484 158 L N 1.885 123.010 121.223 -0.164 0.000 2.068 158 L HA 0.232 4.572 4.340 0.000 0.000 0.204 158 L C 2.640 179.481 176.870 -0.048 0.000 1.076 158 L CA 2.414 57.201 54.840 -0.088 0.000 0.753 158 L CB -1.055 40.960 42.059 -0.074 0.000 0.910 158 L HN 0.332 nan 8.230 nan 0.000 0.439 159 A N 0.171 122.964 122.820 -0.044 0.000 1.908 159 A HA -0.088 4.232 4.320 0.000 0.000 0.218 159 A C -0.002 177.572 177.584 -0.015 0.000 1.181 159 A CA 1.895 53.917 52.037 -0.026 0.000 0.627 159 A CB -2.019 16.966 19.000 -0.024 0.000 0.818 159 A HN 0.436 nan 8.150 nan 0.000 0.445 160 P HA -0.114 nan 4.420 nan 0.000 0.217 160 P C 1.672 178.980 177.300 0.013 0.000 1.150 160 P CA 0.757 63.857 63.100 -0.001 0.000 0.832 160 P CB -0.087 31.617 31.700 0.007 0.000 0.787 161 L N 0.115 121.346 121.223 0.013 0.000 2.017 161 L HA -0.101 4.239 4.340 0.000 0.000 0.208 161 L C 2.202 179.094 176.870 0.037 0.000 1.073 161 L CA 2.230 57.087 54.840 0.028 0.000 0.745 161 L CB -1.668 40.401 42.059 0.017 0.000 0.894 161 L HN -0.110 nan 8.230 nan 0.000 0.432 162 A N -0.664 122.170 122.820 0.023 0.000 1.933 162 A HA -0.260 4.060 4.320 0.000 0.000 0.218 162 A C 2.449 180.069 177.584 0.061 0.000 1.175 162 A CA 1.902 53.960 52.037 0.035 0.000 0.628 162 A CB -0.636 18.365 19.000 0.002 0.000 0.814 162 A HN 0.536 nan 8.150 nan 0.000 0.444 163 K N -0.359 120.066 120.400 0.041 0.000 2.032 163 K HA -0.119 4.201 4.320 0.000 0.000 0.209 163 K C 1.771 178.402 176.600 0.052 0.000 1.048 163 K CA 1.794 58.112 56.287 0.053 0.000 0.927 163 K CB -0.248 32.264 32.500 0.020 0.000 0.712 163 K HN 0.243 nan 8.250 nan 0.000 0.441 164 V N 1.415 121.346 119.914 0.028 0.000 2.379 164 V HA -0.210 3.910 4.120 0.000 0.000 0.245 164 V C 2.251 178.332 176.094 -0.021 0.000 1.044 164 V CA 1.434 63.728 62.300 -0.010 0.000 1.036 164 V CB -0.333 31.488 31.823 -0.003 0.000 0.664 164 V HN 0.308 nan 8.190 nan 0.000 0.453 165 L N -0.560 120.701 121.223 0.064 0.000 2.046 165 L HA -0.209 4.131 4.340 0.000 0.000 0.208 165 L C 2.628 179.585 176.870 0.146 0.000 1.077 165 L CA 1.985 56.915 54.840 0.150 0.000 0.747 165 L CB -0.792 41.383 42.059 0.194 0.000 0.896 165 L HN 0.421 nan 8.230 nan 0.000 0.432 166 H N 0.476 119.564 119.070 0.029 0.000 2.321 166 H HA -0.157 4.399 4.556 0.000 0.000 0.300 166 H C 2.144 177.460 175.328 -0.020 0.000 1.087 166 H CA 1.858 57.919 56.048 0.022 0.000 1.319 166 H CB 0.104 29.875 29.762 0.016 0.000 1.379 166 H HN 0.277 nan 8.280 nan 0.000 0.501 167 E N -0.718 119.424 120.200 -0.096 0.000 2.153 167 E HA -0.120 4.230 4.350 0.000 0.000 0.194 167 E C 2.212 178.666 176.600 -0.243 0.000 0.988 167 E CA 1.238 57.532 56.400 -0.176 0.000 0.811 167 E CB 0.077 29.718 29.700 -0.099 0.000 0.746 167 E HN 0.361 nan 8.360 nan 0.000 0.466 168 S N -0.563 114.935 115.700 -0.337 0.000 2.404 168 S HA 0.033 4.503 4.470 0.000 0.000 0.223 168 S C 1.070 175.297 174.600 -0.622 0.000 1.040 168 S CA 0.700 58.513 58.200 -0.645 0.000 0.957 168 S CB 0.156 62.658 63.200 -1.163 0.000 0.826 168 S HN 0.183 nan 8.310 nan 0.000 0.491 169 F N 0.299 120.227 119.950 -0.036 0.000 2.834 169 F HA 0.429 4.956 4.527 0.000 0.000 0.332 169 F C 1.075 176.862 175.800 -0.022 0.000 1.056 169 F CA 0.017 58.006 58.000 -0.020 0.000 1.178 169 F CB -0.112 38.891 39.000 0.006 0.000 1.037 169 F HN 0.194 nan 8.300 nan 0.000 0.580 170 G N 2.223 111.074 108.800 0.086 0.000 3.137 170 G HA2 -0.212 3.748 3.960 0.000 0.000 0.686 170 G HA3 -0.212 3.748 3.960 0.000 0.000 0.686 170 G C -0.795 174.260 174.900 0.259 0.000 0.988 170 G CA -0.809 44.336 45.100 0.075 0.000 0.789 170 G HN 0.188 nan 8.290 nan 0.000 0.544 171 I N 2.278 123.121 120.570 0.453 0.000 2.321 171 I HA 0.254 4.424 4.170 0.000 0.000 0.291 171 I C 1.372 177.595 176.117 0.177 0.000 0.998 171 I CA -0.619 60.829 61.300 0.247 0.000 1.227 171 I CB 1.475 39.567 38.000 0.154 0.000 1.368 171 I HN 0.793 nan 8.210 nan 0.000 0.466 172 E N 4.940 125.214 120.200 0.124 0.000 2.033 172 E HA -0.079 4.271 4.350 0.000 0.000 0.189 172 E C 0.049 176.685 176.600 0.059 0.000 0.979 172 E CA 0.758 57.211 56.400 0.089 0.000 0.802 172 E CB 0.260 30.007 29.700 0.078 0.000 0.763 172 E HN 0.677 nan 8.360 nan 0.000 0.449 173 Q N -1.339 118.498 119.800 0.062 0.000 2.687 173 Q HA 0.599 4.939 4.340 0.000 0.000 0.295 173 Q C -1.057 174.975 176.000 0.053 0.000 0.920 173 Q CA -1.054 54.775 55.803 0.044 0.000 0.766 173 Q CB 1.766 30.528 28.738 0.040 0.000 1.467 173 Q HN 0.078 nan 8.270 nan 0.000 0.415 174 G N 0.727 109.548 108.800 0.035 0.000 2.733 174 G HA2 0.622 4.582 3.960 0.000 0.000 0.297 174 G HA3 0.622 4.582 3.960 0.000 0.000 0.297 174 G C -1.706 173.208 174.900 0.023 0.000 1.422 174 G CA -0.756 44.362 45.100 0.030 0.000 0.942 174 G HN 0.439 nan 8.290 nan 0.000 0.510 175 L N 0.767 122.003 121.223 0.022 0.000 2.341 175 L HA 0.831 5.171 4.340 0.000 0.000 0.267 175 L C -0.166 176.703 176.870 -0.002 0.000 1.009 175 L CA -1.083 53.766 54.840 0.016 0.000 0.819 175 L CB 2.427 44.505 42.059 0.031 0.000 1.323 175 L HN 0.780 nan 8.230 nan 0.000 0.425 176 M N 0.057 119.656 119.600 -0.002 0.000 2.618 176 M HA 0.747 5.228 4.480 0.000 0.000 0.281 176 M C -1.034 175.266 176.300 -0.001 0.000 1.267 176 M CA -0.348 54.947 55.300 -0.009 0.000 0.845 176 M CB 2.079 34.673 32.600 -0.010 0.000 1.732 176 M HN 0.214 nan 8.290 nan 0.000 0.461 177 T N 0.511 115.063 114.554 -0.003 0.000 2.886 177 T HA 0.665 5.015 4.350 0.000 0.000 0.292 177 T C -1.209 173.507 174.700 0.028 0.000 1.012 177 T CA -0.609 61.497 62.100 0.009 0.000 0.982 177 T CB 1.778 70.645 68.868 -0.002 0.000 1.018 177 T HN 0.860 nan 8.240 nan 0.000 0.451 178 T N 2.332 116.926 114.554 0.067 0.000 2.771 178 T HA 0.537 4.887 4.350 0.000 0.000 0.281 178 T C -0.546 174.220 174.700 0.109 0.000 0.982 178 T CA -0.485 61.692 62.100 0.129 0.000 0.978 178 T CB 0.292 69.317 68.868 0.261 0.000 0.930 178 T HN 0.329 nan 8.240 nan 0.000 0.447 179 V N 7.615 127.568 119.914 0.064 0.000 2.348 179 V HA 0.398 4.518 4.120 0.000 0.000 0.270 179 V C 0.002 176.130 176.094 0.056 0.000 1.037 179 V CA -0.666 61.661 62.300 0.046 0.000 0.872 179 V CB 0.559 32.377 31.823 -0.009 0.000 1.002 179 V HN 0.835 nan 8.190 nan 0.000 0.464 180 H N 3.900 122.949 119.070 -0.035 0.000 2.667 180 H HA 0.656 5.212 4.556 0.000 0.000 0.353 180 H C -0.035 175.244 175.328 -0.081 0.000 1.072 180 H CA -0.278 55.731 56.048 -0.064 0.000 1.214 180 H CB 2.118 31.874 29.762 -0.011 0.000 1.600 180 H HN 0.716 nan 8.280 nan 0.000 0.527 181 A N 4.030 126.773 122.820 -0.128 0.000 2.507 181 A HA 0.146 4.466 4.320 0.000 0.000 0.235 181 A C -0.366 177.286 177.584 0.112 0.000 1.070 181 A CA -0.028 51.926 52.037 -0.138 0.000 0.768 181 A CB -0.491 18.329 19.000 -0.301 0.000 1.011 181 A HN 0.609 nan 8.150 nan 0.000 0.502 182 Y N 0.506 120.858 120.300 0.086 0.000 2.426 182 Y HA 0.527 5.077 4.550 -0.000 0.000 0.344 182 Y C 0.709 176.649 175.900 0.068 0.000 1.256 182 Y CA -0.504 57.635 58.100 0.065 0.000 1.451 182 Y CB -0.235 38.236 38.460 0.019 0.000 1.342 182 Y HN 0.803 nan 8.280 nan 0.000 0.600 183 T N -1.985 112.756 114.554 0.313 0.000 2.864 183 T HA 0.316 4.666 4.350 0.000 0.000 0.289 183 T C 0.315 175.105 174.700 0.151 0.000 1.082 183 T CA -1.046 61.181 62.100 0.211 0.000 1.009 183 T CB 1.263 70.216 68.868 0.141 0.000 1.234 183 T HN 0.592 nan 8.240 nan 0.000 0.526 184 N N 0.402 119.168 118.700 0.110 0.000 2.585 184 N HA -0.076 4.664 4.740 0.000 0.000 0.188 184 N C 1.007 176.557 175.510 0.066 0.000 1.102 184 N CA 0.773 53.865 53.050 0.071 0.000 0.920 184 N CB -0.397 38.126 38.487 0.060 0.000 0.963 184 N HN 0.740 nan 8.380 nan 0.000 0.447 185 D N 0.047 120.496 120.400 0.080 0.000 2.348 185 D HA -0.013 4.627 4.640 0.000 0.000 0.216 185 D C 0.556 176.948 176.300 0.153 0.000 0.970 185 D CA 0.636 54.705 54.000 0.115 0.000 0.889 185 D CB 0.424 41.294 40.800 0.116 0.000 0.912 185 D HN 0.320 nan 8.370 nan 0.000 0.524 186 Q N -0.478 119.365 119.800 0.072 0.000 2.239 186 Q HA 0.459 4.799 4.340 0.000 0.000 0.193 186 Q C -0.205 175.802 176.000 0.012 0.000 1.004 186 Q CA -0.764 55.048 55.803 0.015 0.000 1.040 186 Q CB 1.008 29.733 28.738 -0.022 0.000 1.149 186 Q HN -0.089 nan 8.270 nan 0.000 0.535 187 R N 0.575 121.055 120.500 -0.033 0.000 2.670 187 R HA 0.260 4.601 4.340 0.000 0.000 0.289 187 R C 0.640 176.886 176.300 -0.091 0.000 0.965 187 R CA -0.510 55.571 56.100 -0.032 0.000 0.899 187 R CB 1.175 31.475 30.300 -0.000 0.000 1.173 187 R HN 0.628 nan 8.270 nan 0.000 0.456 188 I N 1.413 121.929 120.570 -0.090 0.000 2.252 188 I HA -0.037 4.133 4.170 0.000 0.000 0.245 188 I C 0.231 176.296 176.117 -0.087 0.000 1.102 188 I CA 1.657 62.887 61.300 -0.116 0.000 1.385 188 I CB 0.292 38.236 38.000 -0.093 0.000 1.064 188 I HN 0.411 nan 8.210 nan 0.000 0.414 189 L N -0.582 120.608 121.223 -0.055 0.000 2.303 189 L HA 0.352 4.692 4.340 0.000 0.000 0.256 189 L C -0.787 176.066 176.870 -0.028 0.000 1.034 189 L CA -1.327 53.489 54.840 -0.041 0.000 0.832 189 L CB 1.118 43.158 42.059 -0.031 0.000 1.403 189 L HN -0.227 nan 8.230 nan 0.000 0.419 190 D N 2.211 122.598 120.400 -0.022 0.000 2.520 190 D HA 0.347 4.987 4.640 0.000 0.000 0.243 190 D C -0.674 175.623 176.300 -0.004 0.000 1.160 190 D CA 0.678 54.670 54.000 -0.013 0.000 0.877 190 D CB 0.700 41.493 40.800 -0.012 0.000 1.150 190 D HN 0.104 nan 8.370 nan 0.000 0.494 191 L N 4.068 125.295 121.223 0.008 0.000 2.556 191 L HA 0.388 4.728 4.340 0.000 0.000 0.257 191 L C -2.654 174.240 176.870 0.041 0.000 0.955 191 L CA -1.772 53.078 54.840 0.017 0.000 0.850 191 L CB 2.288 44.355 42.059 0.014 0.000 1.398 191 L HN 0.084 nan 8.230 nan 0.000 0.412 192 P HA 0.181 nan 4.420 nan 0.000 0.265 192 P C -1.504 175.848 177.300 0.087 0.000 1.187 192 P CA 0.481 63.609 63.100 0.046 0.000 0.766 192 P CB 0.195 31.904 31.700 0.016 0.000 0.820 193 H N 0.538 119.601 119.070 -0.012 0.000 3.079 193 H HA 0.132 4.688 4.556 0.000 0.000 0.356 193 H C 0.774 176.095 175.328 -0.011 0.000 1.221 193 H CA -0.153 55.887 56.048 -0.013 0.000 1.185 193 H CB 1.727 31.480 29.762 -0.015 0.000 1.882 193 H HN 0.339 nan 8.280 nan 0.000 0.543 194 S N 1.525 117.261 115.700 0.058 0.000 2.423 194 S HA -0.111 4.359 4.470 0.000 0.000 0.231 194 S C 0.612 175.329 174.600 0.196 0.000 1.014 194 S CA 0.861 59.120 58.200 0.099 0.000 0.965 194 S CB 0.082 63.287 63.200 0.009 0.000 0.785 194 S HN 0.524 nan 8.310 nan 0.000 0.495 195 D N 1.090 121.746 120.400 0.427 0.000 2.347 195 D HA 0.263 4.903 4.640 0.000 0.000 0.235 195 D C 0.876 177.185 176.300 0.015 0.000 1.149 195 D CA -0.373 53.707 54.000 0.134 0.000 0.850 195 D CB 0.713 41.523 40.800 0.017 0.000 1.061 195 D HN 0.213 nan 8.370 nan 0.000 0.487 196 L N 3.638 124.869 121.223 0.014 0.000 2.353 196 L HA -0.094 4.246 4.340 0.000 0.000 0.220 196 L C 2.383 179.226 176.870 -0.046 0.000 1.133 196 L CA 0.583 55.422 54.840 -0.003 0.000 0.798 196 L CB -0.083 41.980 42.059 0.005 0.000 0.922 196 L HN 0.290 nan 8.230 nan 0.000 0.445 197 R N 0.076 120.530 120.500 -0.076 0.000 2.080 197 R HA 0.000 4.340 4.340 0.000 0.000 0.222 197 R C 2.104 178.317 176.300 -0.146 0.000 1.107 197 R CA 0.638 56.686 56.100 -0.086 0.000 0.980 197 R CB -0.294 29.963 30.300 -0.071 0.000 0.879 197 R HN 0.352 nan 8.270 nan 0.000 0.439 198 R N 0.896 121.231 120.500 -0.275 0.000 2.328 198 R HA 0.064 4.404 4.340 0.000 0.000 0.207 198 R C 1.929 177.996 176.300 -0.388 0.000 1.056 198 R CA 0.697 56.533 56.100 -0.440 0.000 1.016 198 R CB -0.147 29.650 30.300 -0.838 0.000 0.872 198 R HN 0.157 nan 8.270 nan 0.000 0.471 199 A N 1.218 123.912 122.820 -0.210 0.000 2.121 199 A HA -0.060 4.260 4.320 0.000 0.000 0.218 199 A C 0.675 178.237 177.584 -0.036 0.000 1.154 199 A CA 0.775 52.793 52.037 -0.031 0.000 0.679 199 A CB 0.019 19.030 19.000 0.018 0.000 0.795 199 A HN 0.026 nan 8.150 nan 0.000 0.458 200 R N -0.444 120.018 120.500 -0.064 0.000 2.486 200 R HA 0.534 4.874 4.340 0.000 0.000 0.286 200 R C 0.085 176.353 176.300 -0.053 0.000 0.999 200 R CA -0.013 56.059 56.100 -0.046 0.000 0.993 200 R CB 0.422 30.698 30.300 -0.040 0.000 1.084 200 R HN 0.186 nan 8.270 nan 0.000 0.487 201 A N 1.863 124.655 122.820 -0.046 0.000 2.558 201 A HA 0.120 4.440 4.320 0.000 0.000 0.262 201 A C 1.359 178.900 177.584 -0.072 0.000 1.049 201 A CA 0.836 52.837 52.037 -0.061 0.000 0.804 201 A CB -0.207 18.764 19.000 -0.047 0.000 0.957 201 A HN 0.866 nan 8.150 nan 0.000 0.520 202 A N 3.067 125.812 122.820 -0.125 0.000 1.968 202 A HA 0.237 4.557 4.320 0.000 0.000 0.217 202 A C 2.063 179.601 177.584 -0.078 0.000 1.169 202 A CA 1.692 53.650 52.037 -0.132 0.000 0.638 202 A CB -0.288 18.549 19.000 -0.271 0.000 0.812 202 A HN 1.720 nan 8.150 nan 0.000 0.446 203 A N -1.069 121.669 122.820 -0.137 0.000 2.275 203 A HA 0.473 4.793 4.320 0.000 0.000 0.212 203 A C 1.561 179.162 177.584 0.029 0.000 1.201 203 A CA 0.199 52.237 52.037 0.002 0.000 0.843 203 A CB -0.265 18.708 19.000 -0.045 0.000 0.873 203 A HN 0.416 nan 8.150 nan 0.000 0.492 204 L N -1.169 120.056 121.223 0.003 0.000 2.590 204 L HA 0.237 4.577 4.340 0.000 0.000 0.227 204 L C 0.090 176.968 176.870 0.014 0.000 1.099 204 L CA 0.198 55.041 54.840 0.006 0.000 0.872 204 L CB 0.372 42.425 42.059 -0.010 0.000 1.088 204 L HN 0.184 nan 8.230 nan 0.000 0.479 205 S N -0.613 115.100 115.700 0.023 0.000 2.579 205 S HA 0.536 5.006 4.470 0.000 0.000 0.272 205 S C -0.464 174.155 174.600 0.031 0.000 1.141 205 S CA -0.571 57.641 58.200 0.019 0.000 0.843 205 S CB 2.576 65.778 63.200 0.004 0.000 1.122 205 S HN -0.055 nan 8.310 nan 0.000 0.468 206 I N 2.131 122.715 120.570 0.023 0.000 2.416 206 I HA 0.325 4.495 4.170 0.000 0.000 0.288 206 I C -0.694 175.430 176.117 0.011 0.000 1.051 206 I CA 0.229 61.542 61.300 0.022 0.000 1.375 206 I CB 0.238 38.248 38.000 0.015 0.000 1.407 206 I HN 0.398 nan 8.210 nan 0.000 0.516 207 I N 8.676 129.252 120.570 0.011 0.000 2.466 207 I HA 0.305 4.475 4.170 0.000 0.000 0.279 207 I C -2.435 173.673 176.117 -0.015 0.000 1.033 207 I CA -2.007 59.288 61.300 -0.008 0.000 1.123 207 I CB 1.543 39.533 38.000 -0.017 0.000 1.237 207 I HN 0.244 nan 8.210 nan 0.000 0.460 208 P HA 0.149 nan 4.420 nan 0.000 0.271 208 P C -0.385 176.896 177.300 -0.032 0.000 1.216 208 P CA 0.083 63.172 63.100 -0.018 0.000 0.776 208 P CB 0.961 32.654 31.700 -0.012 0.000 0.881 209 T N 0.625 115.158 114.554 -0.035 0.000 2.932 209 T HA 0.467 4.817 4.350 0.000 0.000 0.318 209 T C -0.545 174.134 174.700 -0.034 0.000 1.265 209 T CA -0.553 61.520 62.100 -0.046 0.000 1.036 209 T CB 0.562 69.386 68.868 -0.074 0.000 1.209 209 T HN 0.342 nan 8.240 nan 0.000 0.484 210 S N 2.295 117.979 115.700 -0.026 0.000 2.603 210 S HA 0.648 5.118 4.470 0.000 0.000 0.268 210 S C 0.061 174.650 174.600 -0.019 0.000 1.317 210 S CA -0.373 57.818 58.200 -0.015 0.000 1.012 210 S CB 1.316 64.513 63.200 -0.006 0.000 0.926 210 S HN 0.883 nan 8.310 nan 0.000 0.539 211 T N 0.009 114.557 114.554 -0.010 0.000 2.952 211 T HA 0.585 4.935 4.350 0.000 0.000 0.305 211 T C 0.754 175.455 174.700 0.001 0.000 1.064 211 T CA -0.147 61.948 62.100 -0.008 0.000 1.008 211 T CB 1.057 69.922 68.868 -0.005 0.000 1.078 211 T HN 0.894 nan 8.240 nan 0.000 0.459 212 G N 1.639 110.442 108.800 0.004 0.000 3.042 212 G HA2 0.358 4.318 3.960 0.000 0.000 0.212 212 G HA3 0.358 4.318 3.960 0.000 0.000 0.212 212 G C 1.481 176.386 174.900 0.008 0.000 1.166 212 G CA 0.571 45.676 45.100 0.008 0.000 0.767 212 G HN 0.932 nan 8.290 nan 0.000 0.546 213 A N 0.939 123.764 122.820 0.008 0.000 1.972 213 A HA 0.273 4.593 4.320 0.000 0.000 0.219 213 A C 2.650 180.234 177.584 0.000 0.000 1.169 213 A CA 2.058 54.100 52.037 0.008 0.000 0.635 213 A CB -0.349 18.660 19.000 0.015 0.000 0.810 213 A HN 0.582 nan 8.150 nan 0.000 0.446 214 A N -0.400 122.420 122.820 -0.000 0.000 1.903 214 A HA 0.002 4.322 4.320 0.000 0.000 0.213 214 A C 2.060 179.640 177.584 -0.007 0.000 1.185 214 A CA 1.353 53.386 52.037 -0.006 0.000 0.628 214 A CB -0.305 18.693 19.000 -0.003 0.000 0.830 214 A HN 0.471 nan 8.150 nan 0.000 0.446 215 K N -0.001 120.397 120.400 -0.002 0.000 2.103 215 K HA -0.091 4.229 4.320 0.000 0.000 0.207 215 K C 2.087 178.685 176.600 -0.002 0.000 1.048 215 K CA 1.129 57.415 56.287 -0.002 0.000 0.930 215 K CB -0.289 32.213 32.500 0.003 0.000 0.716 215 K HN 0.432 nan 8.250 nan 0.000 0.444 216 A N 0.992 123.813 122.820 0.001 0.000 2.121 216 A HA -0.069 4.251 4.320 0.000 0.000 0.218 216 A C 2.192 179.774 177.584 -0.004 0.000 1.154 216 A CA 0.871 52.909 52.037 0.003 0.000 0.679 216 A CB -0.416 18.590 19.000 0.010 0.000 0.795 216 A HN 0.062 nan 8.150 nan 0.000 0.458 217 V N -0.016 119.892 119.914 -0.011 0.000 2.469 217 V HA -0.243 3.877 4.120 0.000 0.000 0.251 217 V C 2.731 178.811 176.094 -0.023 0.000 1.064 217 V CA 1.887 64.175 62.300 -0.020 0.000 1.066 217 V CB -1.331 30.475 31.823 -0.028 0.000 0.667 217 V HN 0.619 nan 8.190 nan 0.000 0.461 218 G N -0.410 108.377 108.800 -0.021 0.000 2.448 218 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 218 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 218 G C 1.524 176.417 174.900 -0.011 0.000 1.127 218 G CA 0.645 45.732 45.100 -0.021 0.000 0.766 218 G HN 0.495 nan 8.290 nan 0.000 0.552 219 L N 0.498 121.718 121.223 -0.005 0.000 2.141 219 L HA -0.036 4.304 4.340 0.000 0.000 0.209 219 L C 2.803 179.672 176.870 -0.002 0.000 1.094 219 L CA 1.074 55.914 54.840 0.001 0.000 0.763 219 L CB -0.204 41.859 42.059 0.006 0.000 0.908 219 L HN 0.305 nan 8.230 nan 0.000 0.437 220 V N -4.396 115.513 119.914 -0.008 0.000 3.565 220 V HA 0.180 4.300 4.120 0.000 0.000 0.260 220 V C 0.884 176.970 176.094 -0.013 0.000 1.231 220 V CA 0.036 62.330 62.300 -0.011 0.000 1.100 220 V CB 0.295 32.109 31.823 -0.016 0.000 0.807 220 V HN 0.175 nan 8.190 nan 0.000 0.454 221 L N 1.329 122.542 121.223 -0.016 0.000 2.470 221 L HA 0.455 4.796 4.340 0.000 0.000 0.253 221 L C -2.004 174.850 176.870 -0.027 0.000 1.163 221 L CA -1.337 53.492 54.840 -0.019 0.000 0.932 221 L CB 2.140 44.181 42.059 -0.031 0.000 1.213 221 L HN 0.037 nan 8.230 nan 0.000 0.485 222 P HA -0.155 nan 4.420 nan 0.000 0.219 222 P C 1.027 178.316 177.300 -0.018 0.000 1.146 222 P CA 1.127 64.222 63.100 -0.009 0.000 0.808 222 P CB 0.350 32.053 31.700 0.005 0.000 0.779 223 E N -0.657 119.532 120.200 -0.019 0.000 2.265 223 E HA -0.098 4.252 4.350 0.000 0.000 0.196 223 E C 1.296 177.822 176.600 -0.124 0.000 0.996 223 E CA 0.744 57.126 56.400 -0.030 0.000 0.832 223 E CB -0.370 29.360 29.700 0.050 0.000 0.756 223 E HN 0.336 nan 8.360 nan 0.000 0.491 224 L N 0.772 121.902 121.223 -0.156 0.000 2.667 224 L HA 0.123 4.463 4.340 0.000 0.000 0.232 224 L C 0.883 177.704 176.870 -0.082 0.000 1.138 224 L CA -0.249 54.489 54.840 -0.169 0.000 0.921 224 L CB 0.019 41.958 42.059 -0.200 0.000 1.180 224 L HN -0.070 nan 8.230 nan 0.000 0.487 225 K N 1.305 121.674 120.400 -0.052 0.000 2.484 225 K HA 0.098 4.418 4.320 0.000 0.000 0.280 225 K C 1.174 177.761 176.600 -0.022 0.000 1.013 225 K CA 1.012 57.282 56.287 -0.028 0.000 1.029 225 K CB 0.415 32.906 32.500 -0.014 0.000 0.902 225 K HN 0.243 nan 8.250 nan 0.000 0.481 226 G N 3.782 112.574 108.800 -0.015 0.000 2.184 226 G HA2 -0.309 3.651 3.960 0.000 0.000 0.264 226 G HA3 -0.309 3.651 3.960 0.000 0.000 0.264 226 G C 0.648 175.542 174.900 -0.009 0.000 0.975 226 G CA 0.762 45.857 45.100 -0.008 0.000 0.642 226 G HN 0.749 nan 8.290 nan 0.000 0.536 227 K N -0.766 119.621 120.400 -0.021 0.000 2.354 227 K HA 0.460 4.780 4.320 0.000 0.000 0.194 227 K C 0.632 177.225 176.600 -0.012 0.000 1.038 227 K CA 0.250 56.526 56.287 -0.019 0.000 1.052 227 K CB 0.447 32.921 32.500 -0.044 0.000 0.861 227 K HN 0.388 nan 8.250 nan 0.000 0.535 228 L N 0.714 121.929 121.223 -0.014 0.000 2.401 228 L HA 0.424 4.764 4.340 0.000 0.000 0.266 228 L C -0.648 176.220 176.870 -0.002 0.000 0.991 228 L CA -1.010 53.825 54.840 -0.008 0.000 0.818 228 L CB 1.730 43.779 42.059 -0.017 0.000 1.321 228 L HN -0.066 nan 8.230 nan 0.000 0.413 229 N N 0.276 118.978 118.700 0.003 0.000 2.853 229 N HA 0.862 5.602 4.740 0.000 0.000 0.258 229 N C -0.968 174.546 175.510 0.006 0.000 1.444 229 N CA 0.049 53.102 53.050 0.005 0.000 0.837 229 N CB 2.828 41.320 38.487 0.007 0.000 1.489 229 N HN 0.791 nan 8.380 nan 0.000 0.529 230 G N -1.147 107.657 108.800 0.007 0.000 2.427 230 G HA2 0.451 4.411 3.960 0.000 0.000 0.306 230 G HA3 0.451 4.411 3.960 0.000 0.000 0.306 230 G C -1.715 173.190 174.900 0.008 0.000 1.280 230 G CA -0.115 44.990 45.100 0.008 0.000 0.837 230 G HN 0.586 nan 8.290 nan 0.000 0.482 231 T N -1.405 113.155 114.554 0.009 0.000 2.841 231 T HA 0.728 5.079 4.350 0.000 0.000 0.296 231 T C -1.110 173.598 174.700 0.012 0.000 1.166 231 T CA 0.223 62.327 62.100 0.006 0.000 1.007 231 T CB 1.661 70.531 68.868 0.004 0.000 1.253 231 T HN 1.293 nan 8.240 nan 0.000 0.511 232 S N 1.221 116.923 115.700 0.003 0.000 2.542 232 S HA 0.776 5.246 4.470 0.000 0.000 0.293 232 S C -1.176 173.426 174.600 0.002 0.000 1.089 232 S CA -0.737 57.467 58.200 0.007 0.000 0.961 232 S CB 0.824 64.004 63.200 -0.034 0.000 1.062 232 S HN 0.651 nan 8.310 nan 0.000 0.483 233 M N 4.786 124.400 119.600 0.024 0.000 2.085 233 M HA 0.472 4.952 4.480 0.000 0.000 0.309 233 M C -0.588 175.739 176.300 0.045 0.000 0.947 233 M CA -0.781 54.532 55.300 0.021 0.000 0.918 233 M CB 1.656 34.268 32.600 0.021 0.000 1.504 233 M HN 0.384 nan 8.290 nan 0.000 0.420 234 R N 2.639 123.157 120.500 0.030 0.000 2.267 234 R HA 0.506 4.846 4.340 0.000 0.000 0.319 234 R C -0.403 175.945 176.300 0.080 0.000 1.067 234 R CA -0.260 55.880 56.100 0.066 0.000 0.936 234 R CB 0.555 30.879 30.300 0.039 0.000 1.006 234 R HN 0.673 nan 8.270 nan 0.000 0.452 235 V N 0.770 120.737 119.914 0.088 0.000 3.046 235 V HA 0.626 4.746 4.120 0.000 0.000 0.316 235 V C -2.432 173.720 176.094 0.097 0.000 1.104 235 V CA -2.774 59.571 62.300 0.075 0.000 1.006 235 V CB 2.444 34.289 31.823 0.037 0.000 1.058 235 V HN 0.440 nan 8.190 nan 0.000 0.440 236 P HA 0.283 nan 4.420 nan 0.000 0.230 236 P C -0.448 176.841 177.300 -0.018 0.000 1.791 236 P CA 0.182 63.407 63.100 0.209 0.000 1.020 236 P CB -0.172 31.640 31.700 0.186 0.000 1.977 237 V N -1.440 118.291 119.914 -0.305 0.000 2.823 237 V HA 0.612 4.732 4.120 0.000 0.000 0.312 237 V C -2.017 173.555 176.094 -0.870 0.000 1.072 237 V CA -2.551 59.506 62.300 -0.406 0.000 0.937 237 V CB 2.465 34.151 31.823 -0.229 0.000 1.013 237 V HN -0.079 nan 8.190 nan 0.000 0.430 238 P HA 0.129 nan 4.420 nan 0.000 0.224 238 P C 0.570 177.626 177.300 -0.406 0.000 1.157 238 P CA 0.934 63.656 63.100 -0.630 0.000 0.799 238 P CB 0.558 32.099 31.700 -0.265 0.000 0.809 239 T N -2.031 112.318 114.554 -0.341 0.000 2.802 239 T HA 0.563 4.913 4.350 0.000 0.000 0.311 239 T C -1.473 173.087 174.700 -0.233 0.000 1.405 239 T CA 0.240 62.189 62.100 -0.251 0.000 1.016 239 T CB 1.183 69.938 68.868 -0.189 0.000 1.352 239 T HN 0.231 nan 8.240 nan 0.000 0.498 240 G N 1.868 110.532 108.800 -0.226 0.000 3.355 240 G HA2 0.284 4.244 3.960 0.000 0.000 0.686 240 G HA3 0.284 4.244 3.960 0.000 0.000 0.686 240 G C -0.675 174.056 174.900 -0.281 0.000 1.097 240 G CA -0.143 44.837 45.100 -0.200 0.000 0.881 240 G HN 0.909 nan 8.290 nan 0.000 0.550 241 S N 0.428 115.880 115.700 -0.412 0.000 2.651 241 S HA 0.866 5.336 4.470 0.000 0.000 0.279 241 S C -0.535 173.916 174.600 -0.248 0.000 1.148 241 S CA -0.605 57.276 58.200 -0.532 0.000 0.837 241 S CB 2.347 64.837 63.200 -1.182 0.000 1.138 241 S HN 1.456 nan 8.310 nan 0.000 0.478 242 I N 1.379 121.883 120.570 -0.111 0.000 2.610 242 I HA 0.486 4.657 4.170 0.000 0.000 0.289 242 I C -1.557 174.584 176.117 0.040 0.000 1.163 242 I CA -0.659 60.578 61.300 -0.105 0.000 1.044 242 I CB 1.300 38.910 38.000 -0.648 0.000 1.251 242 I HN 0.397 nan 8.210 nan 0.000 0.424 243 V N 6.237 126.217 119.914 0.110 0.000 2.498 243 V HA 0.296 4.416 4.120 0.000 0.000 0.279 243 V C -0.434 175.619 176.094 -0.069 0.000 1.048 243 V CA -0.050 62.277 62.300 0.044 0.000 0.967 243 V CB 1.469 33.296 31.823 0.006 0.000 0.988 243 V HN 0.634 nan 8.190 nan 0.000 0.473 244 D N 4.739 125.103 120.400 -0.060 0.000 2.454 244 D HA 0.336 4.976 4.640 0.000 0.000 0.247 244 D C -1.024 175.236 176.300 -0.066 0.000 1.129 244 D CA -0.404 53.543 54.000 -0.088 0.000 0.877 244 D CB 1.377 42.125 40.800 -0.087 0.000 1.082 244 D HN 0.330 nan 8.370 nan 0.000 0.537 245 L N 3.381 124.561 121.223 -0.072 0.000 2.287 245 L HA 0.566 4.906 4.340 0.000 0.000 0.287 245 L C -0.725 176.091 176.870 -0.090 0.000 1.022 245 L CA -0.091 54.712 54.840 -0.061 0.000 0.814 245 L CB 1.731 43.764 42.059 -0.042 0.000 1.217 245 L HN 0.202 nan 8.230 nan 0.000 0.420 246 T N 5.592 120.090 114.554 -0.094 0.000 2.770 246 T HA 0.588 4.938 4.350 0.000 0.000 0.297 246 T C -0.414 174.224 174.700 -0.103 0.000 0.997 246 T CA -0.413 61.587 62.100 -0.165 0.000 0.949 246 T CB 0.787 69.550 68.868 -0.175 0.000 0.941 246 T HN 0.523 nan 8.240 nan 0.000 0.457 247 V N 2.005 121.849 119.914 -0.117 0.000 2.715 247 V HA 0.608 4.728 4.120 0.000 0.000 0.310 247 V C -0.562 175.564 176.094 0.054 0.000 1.054 247 V CA -1.268 61.026 62.300 -0.010 0.000 0.928 247 V CB 1.831 33.663 31.823 0.014 0.000 1.007 247 V HN 0.734 nan 8.190 nan 0.000 0.437 248 Q N 3.284 123.167 119.800 0.139 0.000 2.360 248 Q HA 0.623 4.963 4.340 0.000 0.000 0.254 248 Q C -1.039 175.032 176.000 0.118 0.000 0.975 248 Q CA -0.263 55.647 55.803 0.178 0.000 0.912 248 Q CB 1.789 30.633 28.738 0.177 0.000 1.212 248 Q HN 0.696 nan 8.270 nan 0.000 0.452 249 L N 1.994 123.276 121.223 0.098 0.000 2.360 249 L HA 0.312 4.652 4.340 0.000 0.000 0.271 249 L C 1.205 178.128 176.870 0.087 0.000 1.057 249 L CA -0.552 54.346 54.840 0.096 0.000 0.803 249 L CB 0.993 43.080 42.059 0.046 0.000 1.207 249 L HN 0.554 nan 8.230 nan 0.000 0.445 250 K N 0.589 121.053 120.400 0.107 0.000 2.217 250 K HA -0.051 4.269 4.320 0.000 0.000 0.202 250 K C 0.590 177.232 176.600 0.070 0.000 1.051 250 K CA 0.706 57.043 56.287 0.083 0.000 0.952 250 K CB 0.096 32.646 32.500 0.082 0.000 0.736 250 K HN 0.336 nan 8.250 nan 0.000 0.453 251 K N 2.076 122.527 120.400 0.085 0.000 2.278 251 K HA 0.013 4.333 4.320 0.000 0.000 0.289 251 K C 0.352 176.952 176.600 -0.000 0.000 1.080 251 K CA -0.080 56.242 56.287 0.057 0.000 0.934 251 K CB 0.503 33.068 32.500 0.108 0.000 1.093 251 K HN -0.199 nan 8.250 nan 0.000 0.459 252 K N 2.090 122.496 120.400 0.011 0.000 2.459 252 K HA -0.052 4.268 4.320 0.000 0.000 0.193 252 K C 0.247 176.842 176.600 -0.008 0.000 1.030 252 K CA 0.586 56.876 56.287 0.004 0.000 1.026 252 K CB 0.253 32.760 32.500 0.012 0.000 0.809 252 K HN 0.668 nan 8.250 nan 0.000 0.504 253 D N -0.134 120.257 120.400 -0.015 0.000 2.501 253 D HA 0.001 4.641 4.640 0.000 0.000 0.226 253 D C 0.279 176.548 176.300 -0.052 0.000 1.198 253 D CA -0.489 53.498 54.000 -0.022 0.000 0.830 253 D CB -0.331 40.465 40.800 -0.006 0.000 1.014 253 D HN -0.258 nan 8.370 nan 0.000 0.496 254 V N 1.595 121.445 119.914 -0.105 0.000 2.740 254 V HA 0.317 4.437 4.120 0.000 0.000 0.303 254 V C 0.451 176.446 176.094 -0.166 0.000 1.054 254 V CA 0.500 62.670 62.300 -0.217 0.000 1.106 254 V CB 0.947 32.492 31.823 -0.463 0.000 0.957 254 V HN 0.553 nan 8.190 nan 0.000 0.486 255 T N 2.752 117.215 114.554 -0.151 0.000 2.950 255 T HA 0.372 4.722 4.350 0.000 0.000 0.288 255 T C 0.944 175.588 174.700 -0.093 0.000 1.035 255 T CA -0.243 61.802 62.100 -0.091 0.000 1.028 255 T CB 1.479 70.322 68.868 -0.042 0.000 1.109 255 T HN 0.703 nan 8.240 nan 0.000 0.514 256 K N 0.436 120.804 120.400 -0.052 0.000 2.020 256 K HA -0.217 4.103 4.320 0.000 0.000 0.212 256 K C 2.562 179.164 176.600 0.003 0.000 1.050 256 K CA 2.381 58.653 56.287 -0.026 0.000 0.929 256 K CB -0.900 31.595 32.500 -0.008 0.000 0.714 256 K HN 0.835 nan 8.250 nan 0.000 0.443 257 E N 1.200 121.405 120.200 0.009 0.000 2.110 257 E HA -0.227 4.123 4.350 0.000 0.000 0.193 257 E C 1.752 178.373 176.600 0.036 0.000 0.988 257 E CA 1.751 58.167 56.400 0.027 0.000 0.804 257 E CB -0.594 29.120 29.700 0.022 0.000 0.745 257 E HN 0.672 nan 8.360 nan 0.000 0.458 258 E N -0.280 119.938 120.200 0.031 0.000 2.077 258 E HA -0.047 4.303 4.350 0.000 0.000 0.193 258 E C 2.252 178.974 176.600 0.204 0.000 0.989 258 E CA 1.089 57.550 56.400 0.102 0.000 0.800 258 E CB -0.213 29.536 29.700 0.080 0.000 0.746 258 E HN 0.610 nan 8.360 nan 0.000 0.452 259 I N 1.452 122.071 120.570 0.080 0.000 2.142 259 I HA -0.282 3.888 4.170 0.000 0.000 0.240 259 I C 2.003 178.210 176.117 0.150 0.000 1.078 259 I CA 0.862 62.258 61.300 0.159 0.000 1.343 259 I CB -0.310 37.692 38.000 0.003 0.000 1.046 259 I HN 0.101 nan 8.210 nan 0.000 0.405 260 N N 0.294 119.052 118.700 0.097 0.000 2.149 260 N HA -0.183 4.557 4.740 0.000 0.000 0.188 260 N C 1.994 177.428 175.510 -0.128 0.000 1.019 260 N CA 1.583 54.677 53.050 0.074 0.000 0.857 260 N CB -0.400 38.191 38.487 0.173 0.000 0.997 260 N HN 0.242 nan 8.380 nan 0.000 0.426 261 S N 0.303 115.974 115.700 -0.048 0.000 2.356 261 S HA -0.093 4.377 4.470 0.000 0.000 0.223 261 S C 2.120 176.663 174.600 -0.094 0.000 1.032 261 S CA 1.557 59.705 58.200 -0.087 0.000 1.005 261 S CB -0.432 62.759 63.200 -0.015 0.000 0.867 261 S HN 0.218 nan 8.310 nan 0.000 0.449 262 V N 0.498 120.407 119.914 -0.009 0.000 2.515 262 V HA -0.014 4.107 4.120 0.000 0.000 0.250 262 V C 2.193 178.245 176.094 -0.070 0.000 1.058 262 V CA 1.775 64.046 62.300 -0.049 0.000 1.064 262 V CB -0.984 30.777 31.823 -0.103 0.000 0.675 262 V HN 0.519 nan 8.190 nan 0.000 0.461 263 L N -0.233 120.956 121.223 -0.057 0.000 2.072 263 L HA -0.033 4.307 4.340 0.000 0.000 0.205 263 L C 3.004 179.773 176.870 -0.168 0.000 1.079 263 L CA 2.060 56.874 54.840 -0.042 0.000 0.752 263 L CB -0.636 41.475 42.059 0.086 0.000 0.906 263 L HN 0.288 nan 8.230 nan 0.000 0.436 264 R N 0.734 120.930 120.500 -0.506 0.000 2.080 264 R HA -0.190 4.150 4.340 0.000 0.000 0.236 264 R C 2.337 178.513 176.300 -0.206 0.000 1.137 264 R CA 1.626 57.382 56.100 -0.572 0.000 0.943 264 R CB -0.033 29.766 30.300 -0.835 0.000 0.846 264 R HN 0.255 nan 8.270 nan 0.000 0.431 265 K N -0.157 120.146 120.400 -0.162 0.000 2.032 265 K HA -0.127 4.193 4.320 0.000 0.000 0.209 265 K C 2.121 178.689 176.600 -0.053 0.000 1.048 265 K CA 1.426 57.661 56.287 -0.086 0.000 0.927 265 K CB -0.205 32.249 32.500 -0.076 0.000 0.712 265 K HN 0.245 nan 8.250 nan 0.000 0.441 266 A N 1.628 124.417 122.820 -0.053 0.000 1.940 266 A HA -0.200 4.120 4.320 0.000 0.000 0.219 266 A C 2.187 179.775 177.584 0.007 0.000 1.176 266 A CA 2.251 54.273 52.037 -0.024 0.000 0.631 266 A CB -0.698 18.289 19.000 -0.022 0.000 0.814 266 A HN 0.437 nan 8.150 nan 0.000 0.446 267 S N -0.416 115.298 115.700 0.022 0.000 2.474 267 S HA -0.104 4.366 4.470 0.000 0.000 0.235 267 S C 1.274 175.913 174.600 0.065 0.000 0.997 267 S CA 1.356 59.598 58.200 0.071 0.000 0.949 267 S CB -0.301 62.967 63.200 0.113 0.000 0.766 267 S HN 0.676 nan 8.310 nan 0.000 0.517 268 E N 1.597 121.815 120.200 0.031 0.000 2.474 268 E HA 0.091 4.442 4.350 0.000 0.000 0.195 268 E C 0.429 177.039 176.600 0.017 0.000 1.039 268 E CA 0.299 56.716 56.400 0.028 0.000 0.881 268 E CB 0.508 30.216 29.700 0.013 0.000 0.970 268 E HN 0.758 nan 8.360 nan 0.000 0.486 269 T N -1.616 112.945 114.554 0.012 0.000 2.904 269 T HA 0.147 4.498 4.350 0.000 0.000 0.290 269 T C -1.988 172.718 174.700 0.009 0.000 1.018 269 T CA -1.834 60.269 62.100 0.005 0.000 1.075 269 T CB 1.432 70.298 68.868 -0.003 0.000 0.986 269 T HN -0.271 nan 8.240 nan 0.000 0.523 270 P HA 0.060 nan 4.420 nan 0.000 0.218 270 P C 1.766 179.067 177.300 0.001 0.000 1.149 270 P CA 1.585 64.688 63.100 0.004 0.000 0.817 270 P CB -0.252 31.450 31.700 0.005 0.000 0.785 271 E N -0.054 120.147 120.200 0.001 0.000 2.204 271 E HA -0.112 4.238 4.350 0.000 0.000 0.195 271 E C 1.810 178.401 176.600 -0.015 0.000 0.990 271 E CA 1.207 57.601 56.400 -0.009 0.000 0.821 271 E CB -1.305 28.388 29.700 -0.010 0.000 0.750 271 E HN 0.265 nan 8.360 nan 0.000 0.477 272 L N -1.426 119.797 121.223 0.001 0.000 2.966 272 L HA 0.280 4.621 4.340 0.000 0.000 0.262 272 L C 1.535 178.427 176.870 0.038 0.000 1.165 272 L CA 0.159 55.008 54.840 0.015 0.000 0.978 272 L CB 0.671 42.745 42.059 0.024 0.000 1.337 272 L HN 0.249 nan 8.230 nan 0.000 0.563 273 K N 0.837 121.255 120.400 0.029 0.000 2.484 273 K HA 0.393 4.714 4.320 0.000 0.000 0.280 273 K C 1.290 177.887 176.600 -0.005 0.000 1.013 273 K CA 0.539 56.851 56.287 0.042 0.000 1.029 273 K CB -0.491 32.025 32.500 0.027 0.000 0.902 273 K HN 0.453 nan 8.250 nan 0.000 0.481 274 G N 1.118 109.900 108.800 -0.030 0.000 2.234 274 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 274 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 274 G C 1.128 175.853 174.900 -0.290 0.000 0.987 274 G CA 0.786 45.702 45.100 -0.306 0.000 0.625 274 G HN 0.744 nan 8.290 nan 0.000 0.532 275 I N -0.769 119.785 120.570 -0.027 0.000 2.962 275 I HA 0.372 4.542 4.170 0.000 0.000 0.246 275 I C 0.956 177.188 176.117 0.191 0.000 1.091 275 I CA 0.008 61.333 61.300 0.042 0.000 1.469 275 I CB 0.104 38.107 38.000 0.006 0.000 1.324 275 I HN 0.149 nan 8.210 nan 0.000 0.461 276 L N 1.585 122.923 121.223 0.191 0.000 2.264 276 L HA 0.621 4.961 4.340 0.000 0.000 0.289 276 L C 0.077 177.099 176.870 0.254 0.000 1.044 276 L CA 0.023 54.980 54.840 0.195 0.000 0.807 276 L CB 0.894 43.022 42.059 0.114 0.000 1.192 276 L HN 0.073 nan 8.230 nan 0.000 0.425 277 G N 3.302 112.189 108.800 0.145 0.000 2.597 277 G HA2 0.491 4.451 3.960 0.000 0.000 0.317 277 G HA3 0.491 4.451 3.960 0.000 0.000 0.317 277 G C -2.140 172.811 174.900 0.086 0.000 1.230 277 G CA -0.392 44.676 45.100 -0.054 0.000 0.996 277 G HN 0.577 nan 8.290 nan 0.000 0.490 278 Y N -0.646 119.623 120.300 -0.051 0.000 2.479 278 Y HA 0.629 5.179 4.550 0.000 0.000 0.338 278 Y C -0.520 175.379 175.900 -0.003 0.000 1.055 278 Y CA -0.663 57.436 58.100 -0.001 0.000 1.023 278 Y CB 2.471 40.941 38.460 0.017 0.000 1.287 278 Y HN 0.786 nan 8.280 nan 0.000 0.447 279 T N 3.663 117.845 114.554 -0.619 0.000 2.883 279 T HA 0.379 4.729 4.350 0.000 0.000 0.301 279 T C -0.594 173.772 174.700 -0.557 0.000 1.158 279 T CA -0.447 61.412 62.100 -0.402 0.000 1.007 279 T CB 1.704 70.464 68.868 -0.179 0.000 1.186 279 T HN 0.848 nan 8.240 nan 0.000 0.499 280 E N 1.091 121.143 120.200 -0.247 0.000 2.603 280 E HA 0.179 4.530 4.350 0.000 0.000 0.211 280 E C -0.850 175.713 176.600 -0.062 0.000 0.995 280 E CA -0.337 55.980 56.400 -0.137 0.000 0.990 280 E CB 0.538 30.226 29.700 -0.020 0.000 1.036 280 E HN 0.503 nan 8.360 nan 0.000 0.475 281 D N 2.257 122.619 120.400 -0.065 0.000 2.302 281 D HA 0.074 4.714 4.640 0.000 0.000 0.248 281 D C -2.116 174.168 176.300 -0.027 0.000 1.094 281 D CA -1.914 52.062 54.000 -0.041 0.000 0.897 281 D CB 0.944 41.713 40.800 -0.052 0.000 1.200 281 D HN -0.036 nan 8.370 nan 0.000 0.429 282 P HA 0.141 nan 4.420 nan 0.000 0.244 282 P C -0.158 177.138 177.300 -0.007 0.000 1.769 282 P CA -0.208 62.897 63.100 0.008 0.000 1.102 282 P CB -0.481 31.222 31.700 0.006 0.000 1.937 283 I N 0.590 121.149 120.570 -0.018 0.000 3.078 283 I HA 0.697 4.867 4.170 0.000 0.000 0.318 283 I C 0.195 176.236 176.117 -0.127 0.000 1.016 283 I CA -1.278 59.946 61.300 -0.127 0.000 1.130 283 I CB 1.577 39.415 38.000 -0.271 0.000 1.397 283 I HN 0.024 nan 8.210 nan 0.000 0.570 284 V N -0.767 118.967 119.914 -0.301 0.000 3.158 284 V HA 0.467 4.587 4.120 0.000 0.000 0.311 284 V C 1.018 176.707 176.094 -0.674 0.000 1.181 284 V CA 0.057 62.180 62.300 -0.295 0.000 1.054 284 V CB 1.082 32.843 31.823 -0.102 0.000 1.085 284 V HN 1.016 nan 8.190 nan 0.000 0.446 285 S N -0.061 115.324 115.700 -0.525 0.000 2.382 285 S HA -0.164 4.306 4.470 0.000 0.000 0.228 285 S C 1.777 176.155 174.600 -0.370 0.000 1.027 285 S CA 1.831 59.717 58.200 -0.523 0.000 0.991 285 S CB -0.867 62.309 63.200 -0.040 0.000 0.823 285 S HN 0.994 nan 8.310 nan 0.000 0.469 286 S N 2.195 117.738 115.700 -0.262 0.000 2.400 286 S HA -0.116 4.354 4.470 0.000 0.000 0.232 286 S C 1.380 175.849 174.600 -0.220 0.000 1.025 286 S CA 1.422 59.499 58.200 -0.205 0.000 0.993 286 S CB -0.601 62.507 63.200 -0.154 0.000 0.808 286 S HN 0.602 nan 8.310 nan 0.000 0.478 287 D N 1.283 121.509 120.400 -0.291 0.000 2.310 287 D HA -0.042 4.598 4.640 0.000 0.000 0.212 287 D C 1.483 177.625 176.300 -0.262 0.000 0.965 287 D CA 0.675 54.517 54.000 -0.265 0.000 0.879 287 D CB -0.196 40.423 40.800 -0.301 0.000 0.921 287 D HN 0.611 nan 8.370 nan 0.000 0.510 288 I N -2.221 118.159 120.570 -0.316 0.000 3.956 288 I HA 0.125 4.295 4.170 0.000 0.000 0.333 288 I C 0.360 176.432 176.117 -0.075 0.000 1.302 288 I CA -0.466 60.712 61.300 -0.203 0.000 1.122 288 I CB -0.152 37.709 38.000 -0.232 0.000 1.013 288 I HN -0.370 nan 8.210 nan 0.000 0.405 289 K N 2.588 122.939 120.400 -0.082 0.000 2.484 289 K HA 0.290 4.611 4.320 0.000 0.000 0.280 289 K C 1.263 177.888 176.600 0.042 0.000 1.013 289 K CA 0.871 57.170 56.287 0.021 0.000 1.029 289 K CB -0.018 32.458 32.500 -0.040 0.000 0.902 289 K HN 0.537 nan 8.250 nan 0.000 0.481 290 G N 2.160 111.009 108.800 0.082 0.000 2.162 290 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 290 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 290 G C 0.073 174.749 174.900 -0.373 0.000 0.976 290 G CA -0.028 44.754 45.100 -0.531 0.000 0.655 290 G HN 0.705 nan 8.290 nan 0.000 0.533 291 N N 0.657 119.369 118.700 0.020 0.000 2.488 291 N HA 0.351 5.092 4.740 0.000 0.000 0.274 291 N C 1.598 177.337 175.510 0.382 0.000 1.111 291 N CA 0.583 53.737 53.050 0.174 0.000 0.974 291 N CB 1.154 39.733 38.487 0.154 0.000 1.089 291 N HN 0.383 nan 8.380 nan 0.000 0.465 292 S N 1.884 117.798 115.700 0.357 0.000 2.593 292 S HA 0.041 4.511 4.470 0.000 0.000 0.217 292 S C 0.318 174.980 174.600 0.103 0.000 0.966 292 S CA 0.003 58.355 58.200 0.253 0.000 0.914 292 S CB -0.289 62.993 63.200 0.137 0.000 0.776 292 S HN 0.604 nan 8.310 nan 0.000 0.523 293 H N 1.433 120.585 119.070 0.136 0.000 2.771 293 H HA 0.357 4.913 4.556 0.000 0.000 0.364 293 H C 1.318 176.725 175.328 0.131 0.000 1.133 293 H CA 0.642 56.757 56.048 0.111 0.000 1.423 293 H CB 0.828 30.659 29.762 0.115 0.000 1.425 293 H HN 0.108 nan 8.280 nan 0.000 0.606 294 S N 0.219 116.043 115.700 0.206 0.000 2.436 294 S HA -0.003 4.467 4.470 0.000 0.000 0.228 294 S C 0.400 175.094 174.600 0.157 0.000 1.014 294 S CA 0.805 59.096 58.200 0.153 0.000 0.950 294 S CB 0.281 63.521 63.200 0.067 0.000 0.784 294 S HN 0.535 nan 8.310 nan 0.000 0.504 295 S N 0.164 115.979 115.700 0.192 0.000 2.616 295 S HA 0.508 4.979 4.470 0.000 0.000 0.276 295 S C -1.542 173.155 174.600 0.161 0.000 1.159 295 S CA -0.650 57.637 58.200 0.145 0.000 1.000 295 S CB 0.366 63.604 63.200 0.064 0.000 1.117 295 S HN 0.220 nan 8.310 nan 0.000 0.464 296 I N 4.527 125.205 120.570 0.181 0.000 2.420 296 I HA 0.359 4.529 4.170 0.000 0.000 0.282 296 I C -0.134 176.073 176.117 0.150 0.000 1.019 296 I CA -0.931 60.442 61.300 0.121 0.000 1.130 296 I CB 1.803 39.858 38.000 0.092 0.000 1.262 296 I HN 0.285 nan 8.210 nan 0.000 0.454 297 V N 5.064 125.039 119.914 0.101 0.000 2.529 297 V HA -0.062 4.058 4.120 0.000 0.000 0.292 297 V C 0.634 176.700 176.094 -0.047 0.000 1.028 297 V CA 0.279 62.618 62.300 0.065 0.000 1.074 297 V CB 0.710 32.645 31.823 0.186 0.000 0.958 297 V HN 0.675 nan 8.190 nan 0.000 0.481 298 D N 4.662 125.040 120.400 -0.037 0.000 2.453 298 D HA 0.158 4.798 4.640 0.000 0.000 0.223 298 D C 1.245 177.477 176.300 -0.114 0.000 1.183 298 D CA 0.399 54.378 54.000 -0.036 0.000 0.933 298 D CB 1.355 42.159 40.800 0.008 0.000 1.038 298 D HN 0.658 nan 8.370 nan 0.000 0.513 299 G N 3.244 111.866 108.800 -0.296 0.000 2.432 299 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 299 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 299 G C 1.681 176.568 174.900 -0.021 0.000 1.135 299 G CA 0.227 45.239 45.100 -0.146 0.000 0.767 299 G HN 0.553 nan 8.290 nan 0.000 0.550 300 L N 0.136 121.333 121.223 -0.043 0.000 2.191 300 L HA -0.016 4.324 4.340 0.000 0.000 0.212 300 L C 2.502 179.370 176.870 -0.004 0.000 1.103 300 L CA 0.778 55.615 54.840 -0.005 0.000 0.769 300 L CB -0.133 41.926 42.059 -0.000 0.000 0.908 300 L HN 0.156 nan 8.230 nan 0.000 0.438 301 E N -0.666 119.523 120.200 -0.018 0.000 2.474 301 E HA 0.045 4.395 4.350 0.000 0.000 0.194 301 E C 0.513 177.091 176.600 -0.037 0.000 1.041 301 E CA 0.096 56.476 56.400 -0.034 0.000 0.874 301 E CB 0.100 29.759 29.700 -0.068 0.000 0.914 301 E HN 0.287 nan 8.360 nan 0.000 0.498 302 T N 1.856 116.401 114.554 -0.015 0.000 2.902 302 T HA 0.133 4.483 4.350 0.000 0.000 0.301 302 T C 0.272 174.954 174.700 -0.029 0.000 1.012 302 T CA 0.580 62.671 62.100 -0.014 0.000 1.151 302 T CB 0.391 69.277 68.868 0.029 0.000 0.946 302 T HN 0.048 nan 8.240 nan 0.000 0.542 303 M N 4.141 123.707 119.600 -0.056 0.000 2.267 303 M HA 0.573 5.053 4.480 0.000 0.000 0.289 303 M C -1.973 174.275 176.300 -0.087 0.000 1.043 303 M CA -0.681 54.582 55.300 -0.062 0.000 0.928 303 M CB 1.408 33.968 32.600 -0.067 0.000 1.613 303 M HN 0.340 nan 8.290 nan 0.000 0.450 304 V N 5.875 125.752 119.914 -0.061 0.000 2.577 304 V HA 0.518 4.638 4.120 0.000 0.000 0.303 304 V C -0.237 175.848 176.094 -0.015 0.000 1.042 304 V CA -0.652 61.611 62.300 -0.061 0.000 0.872 304 V CB 1.757 33.539 31.823 -0.069 0.000 0.998 304 V HN 0.893 nan 8.190 nan 0.000 0.423 305 L N 1.965 123.206 121.223 0.030 0.000 2.687 305 L HA 0.594 4.934 4.340 0.000 0.000 0.252 305 L C 0.670 177.587 176.870 0.078 0.000 1.115 305 L CA -0.975 53.919 54.840 0.090 0.000 0.893 305 L CB 0.745 42.933 42.059 0.214 0.000 1.670 305 L HN 0.575 nan 8.230 nan 0.000 0.531 306 E N 0.386 120.631 120.200 0.076 0.000 2.374 306 E HA 0.029 4.379 4.350 0.000 0.000 0.260 306 E C -0.289 176.344 176.600 0.055 0.000 1.101 306 E CA -0.160 56.266 56.400 0.042 0.000 0.907 306 E CB 0.277 29.990 29.700 0.021 0.000 1.014 306 E HN 0.471 nan 8.360 nan 0.000 0.427 307 N N 0.485 119.202 118.700 0.027 0.000 2.754 307 N HA -0.219 4.521 4.740 0.000 0.000 0.248 307 N C 0.356 175.898 175.510 0.053 0.000 1.093 307 N CA 0.434 53.500 53.050 0.026 0.000 0.699 307 N CB -0.884 37.608 38.487 0.008 0.000 1.016 307 N HN 0.952 nan 8.380 nan 0.000 0.552 308 G N -0.170 108.652 108.800 0.037 0.000 2.168 308 G HA2 -0.335 3.625 3.960 0.000 0.000 0.257 308 G HA3 -0.335 3.625 3.960 0.000 0.000 0.257 308 G C -0.151 174.811 174.900 0.105 0.000 0.997 308 G CA 0.412 45.526 45.100 0.023 0.000 0.708 308 G HN 0.500 nan 8.290 nan 0.000 0.520 309 F N 1.722 121.645 119.950 -0.044 0.000 2.413 309 F HA 0.670 5.197 4.527 0.000 0.000 0.359 309 F C 0.327 176.103 175.800 -0.039 0.000 1.122 309 F CA -0.736 57.245 58.000 -0.032 0.000 1.160 309 F CB 0.758 39.745 39.000 -0.023 0.000 1.146 309 F HN 0.559 nan 8.300 nan 0.000 0.514 310 A N 6.428 129.027 122.820 -0.368 0.000 2.539 310 A HA 0.666 4.986 4.320 0.000 0.000 0.296 310 A C -1.463 175.922 177.584 -0.332 0.000 1.073 310 A CA -0.944 50.917 52.037 -0.293 0.000 0.700 310 A CB 1.736 20.637 19.000 -0.164 0.000 1.296 310 A HN 0.645 nan 8.150 nan 0.000 0.405 311 K N 1.490 121.746 120.400 -0.240 0.000 2.426 311 K HA 0.682 5.003 4.320 0.000 0.000 0.254 311 K C -2.016 174.513 176.600 -0.117 0.000 0.936 311 K CA -0.495 55.676 56.287 -0.194 0.000 0.801 311 K CB 1.088 33.469 32.500 -0.198 0.000 1.139 311 K HN 0.540 nan 8.250 nan 0.000 0.424 312 I N 4.096 124.611 120.570 -0.092 0.000 2.498 312 I HA 0.328 4.498 4.170 0.000 0.000 0.290 312 I C -1.159 174.907 176.117 -0.084 0.000 1.032 312 I CA -0.699 60.566 61.300 -0.058 0.000 1.073 312 I CB 1.754 39.745 38.000 -0.014 0.000 1.251 312 I HN 0.449 nan 8.210 nan 0.000 0.426 313 L N 4.639 125.797 121.223 -0.108 0.000 2.322 313 L HA 0.715 5.055 4.340 0.000 0.000 0.281 313 L C -0.091 176.661 176.870 -0.196 0.000 1.014 313 L CA -0.044 54.681 54.840 -0.192 0.000 0.815 313 L CB 1.787 43.681 42.059 -0.274 0.000 1.247 313 L HN 0.581 nan 8.230 nan 0.000 0.421 314 S N 2.407 117.986 115.700 -0.201 0.000 2.672 314 S HA 0.565 5.035 4.470 0.000 0.000 0.291 314 S C -1.322 173.269 174.600 -0.016 0.000 1.145 314 S CA -0.612 57.535 58.200 -0.089 0.000 1.013 314 S CB 0.460 63.661 63.200 0.002 0.000 1.017 314 S HN 0.401 nan 8.310 nan 0.000 0.487 315 W N 4.250 125.615 121.300 0.109 0.000 2.237 315 W HA 0.573 5.233 4.660 -0.000 0.000 0.335 315 W C -0.120 176.581 176.519 0.302 0.000 1.230 315 W CA -0.319 57.112 57.345 0.144 0.000 1.253 315 W CB 0.586 30.069 29.460 0.038 0.000 1.129 315 W HN 0.696 nan 8.180 nan 0.000 0.590 316 Y N -0.725 119.755 120.300 0.300 0.000 2.521 316 Y HA 0.225 4.775 4.550 -0.000 0.000 0.332 316 Y C -1.058 174.937 175.900 0.158 0.000 1.121 316 Y CA -1.677 56.542 58.100 0.198 0.000 1.037 316 Y CB 0.899 39.447 38.460 0.146 0.000 1.330 316 Y HN 0.251 nan 8.280 nan 0.000 0.452 317 D N 3.754 124.281 120.400 0.210 0.000 2.374 317 D HA 0.021 4.661 4.640 0.000 0.000 0.240 317 D C 0.717 177.124 176.300 0.179 0.000 1.229 317 D CA 0.026 54.104 54.000 0.131 0.000 0.895 317 D CB 0.605 41.553 40.800 0.246 0.000 1.046 317 D HN 0.836 nan 8.370 nan 0.000 0.498 318 N N 3.535 122.219 118.700 -0.028 0.000 2.272 318 N HA -0.210 4.530 4.740 0.000 0.000 0.185 318 N C 0.843 176.460 175.510 0.177 0.000 1.014 318 N CA 1.055 54.154 53.050 0.082 0.000 0.870 318 N CB 0.067 38.435 38.487 -0.197 0.000 0.975 318 N HN 0.560 nan 8.380 nan 0.000 0.433 319 E N -0.298 120.025 120.200 0.204 0.000 2.042 319 E HA -0.006 4.344 4.350 0.000 0.000 0.189 319 E C 1.453 178.221 176.600 0.279 0.000 0.974 319 E CA 0.531 57.088 56.400 0.262 0.000 0.806 319 E CB -0.164 29.746 29.700 0.351 0.000 0.769 319 E HN 0.243 nan 8.360 nan 0.000 0.451 320 F N 1.175 121.219 119.950 0.158 0.000 2.219 320 F HA 0.083 4.610 4.527 0.000 0.000 0.294 320 F C 2.146 177.977 175.800 0.053 0.000 1.086 320 F CA 1.434 59.444 58.000 0.017 0.000 1.330 320 F CB -0.326 38.603 39.000 -0.117 0.000 1.047 320 F HN -0.018 nan 8.300 nan 0.000 0.495 321 G N -0.944 107.997 108.800 0.236 0.000 2.421 321 G HA2 -0.362 3.598 3.960 0.000 0.000 0.216 321 G HA3 -0.362 3.598 3.960 0.000 0.000 0.216 321 G C 1.591 176.533 174.900 0.069 0.000 1.171 321 G CA 1.052 46.245 45.100 0.156 0.000 0.775 321 G HN 0.473 nan 8.290 nan 0.000 0.543 322 Y N 1.979 122.301 120.300 0.038 0.000 2.145 322 Y HA -0.152 4.398 4.550 -0.000 0.000 0.286 322 Y C 3.151 179.009 175.900 -0.070 0.000 1.145 322 Y CA 1.980 60.085 58.100 0.010 0.000 1.148 322 Y CB -0.155 38.346 38.460 0.068 0.000 0.981 322 Y HN 0.230 nan 8.280 nan 0.000 0.507 323 S N -0.734 114.964 115.700 -0.004 0.000 2.382 323 S HA -0.190 4.280 4.470 0.000 0.000 0.228 323 S C 1.877 176.294 174.600 -0.304 0.000 1.027 323 S CA 1.657 59.766 58.200 -0.152 0.000 0.991 323 S CB -0.599 62.499 63.200 -0.169 0.000 0.823 323 S HN 0.581 nan 8.310 nan 0.000 0.469 324 T N 2.427 116.745 114.554 -0.394 0.000 2.746 324 T HA -0.056 4.294 4.350 0.000 0.000 0.267 324 T C 1.955 176.499 174.700 -0.259 0.000 1.039 324 T CA 0.893 62.781 62.100 -0.354 0.000 1.142 324 T CB -0.171 68.488 68.868 -0.348 0.000 0.866 324 T HN 0.214 nan 8.240 nan 0.000 0.444 325 R N 0.824 121.166 120.500 -0.264 0.000 2.105 325 R HA -0.017 4.323 4.340 0.000 0.000 0.239 325 R C 2.524 178.645 176.300 -0.299 0.000 1.135 325 R CA 0.732 56.669 56.100 -0.270 0.000 0.967 325 R CB -1.415 28.702 30.300 -0.305 0.000 0.861 325 R HN 0.337 nan 8.270 nan 0.000 0.442 326 V N 0.713 120.408 119.914 -0.365 0.000 2.295 326 V HA -0.207 3.913 4.120 0.000 0.000 0.246 326 V C 2.584 178.564 176.094 -0.191 0.000 1.049 326 V CA 1.665 63.793 62.300 -0.287 0.000 1.024 326 V CB -0.489 31.186 31.823 -0.246 0.000 0.648 326 V HN 0.025 nan 8.190 nan 0.000 0.447 327 V N 0.091 119.896 119.914 -0.182 0.000 2.295 327 V HA -0.250 3.870 4.120 0.000 0.000 0.246 327 V C 2.305 178.317 176.094 -0.137 0.000 1.049 327 V CA 2.130 64.341 62.300 -0.148 0.000 1.024 327 V CB -0.800 30.934 31.823 -0.149 0.000 0.648 327 V HN 0.529 nan 8.190 nan 0.000 0.447 328 D N 0.081 120.392 120.400 -0.147 0.000 2.133 328 D HA -0.191 4.449 4.640 0.000 0.000 0.195 328 D C 1.973 178.205 176.300 -0.113 0.000 0.997 328 D CA 1.443 55.369 54.000 -0.124 0.000 0.840 328 D CB -0.344 40.379 40.800 -0.129 0.000 0.947 328 D HN 0.368 nan 8.370 nan 0.000 0.452 329 L N 0.797 121.943 121.223 -0.129 0.000 2.027 329 L HA -0.038 4.302 4.340 0.000 0.000 0.206 329 L C 2.145 178.957 176.870 -0.096 0.000 1.074 329 L CA 1.848 56.621 54.840 -0.113 0.000 0.745 329 L CB -0.881 41.099 42.059 -0.133 0.000 0.898 329 L HN -0.016 nan 8.230 nan 0.000 0.433 330 A N -0.898 121.859 122.820 -0.104 0.000 1.892 330 A HA -0.301 4.020 4.320 0.000 0.000 0.218 330 A C 2.195 179.731 177.584 -0.081 0.000 1.188 330 A CA 2.120 54.102 52.037 -0.093 0.000 0.631 330 A CB -0.700 18.240 19.000 -0.101 0.000 0.822 330 A HN 0.688 nan 8.150 nan 0.000 0.447 331 Q N -0.690 119.061 119.800 -0.082 0.000 2.170 331 Q HA -0.152 4.188 4.340 0.000 0.000 0.203 331 Q C 2.044 178.009 176.000 -0.059 0.000 0.976 331 Q CA 1.544 57.304 55.803 -0.071 0.000 0.858 331 Q CB -0.170 28.523 28.738 -0.074 0.000 0.907 331 Q HN 0.657 nan 8.270 nan 0.000 0.433 332 K N 0.478 120.842 120.400 -0.059 0.000 2.155 332 K HA -0.040 4.280 4.320 0.000 0.000 0.203 332 K C 1.980 178.557 176.600 -0.039 0.000 1.052 332 K CA 0.652 56.912 56.287 -0.045 0.000 0.948 332 K CB 0.036 32.508 32.500 -0.046 0.000 0.728 332 K HN 0.169 nan 8.250 nan 0.000 0.448 333 L N 1.188 122.384 121.223 -0.045 0.000 2.265 333 L HA -0.085 4.255 4.340 0.000 0.000 0.215 333 L C 1.296 178.146 176.870 -0.033 0.000 1.117 333 L CA 0.387 55.204 54.840 -0.038 0.000 0.782 333 L CB -0.506 41.526 42.059 -0.044 0.000 0.914 333 L HN 0.044 nan 8.230 nan 0.000 0.441 334 V N 0.000 119.891 119.914 -0.039 0.000 2.409 334 V HA 0.000 4.120 4.120 0.000 0.000 0.244 334 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 334 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556