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 1jja_1_E DATA FIRST_RESID 1 DATA SEQUENCE LPNITILATG GTIAGXXXXX XXXXXXXXXX XXXXLVNAVP QLKDIANVKG DATA SEQUENCE EQVVNIGSQD MNDNVWLTLA KKINTDcDKT DGFVITHGTE TMEETAYFLD DATA SEQUENCE LTVKcDKPVV MVGAMRPSTS MSADGPFNLY NAVVTAADKA SANRGVLVVM DATA SEQUENCE NDTVLDGRDV TKTNTTDVAT FKSVNYGPLG YIHNGKIDYQ RTPARKHTSD DATA SEQUENCE TPFDVSKLNE LPKVGIVYNY ANASDLPAKA LVDAGYDGIV SAGVGNGNLY DATA SEQUENCE KSVFDTLATA AKTGTAVVRS SRVPTGATTQ DAEVDDAKYG FVASGTLNPQ DATA SEQUENCE KARVLLQLAL TQTKDPQQIQ QIFNQY 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.850 176.870 -0.033 0.000 1.165 1 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 1 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 2 P HA 0.262 nan 4.420 nan 0.000 0.274 2 P C -1.032 176.230 177.300 -0.063 0.000 1.246 2 P CA -0.432 62.636 63.100 -0.053 0.000 0.795 2 P CB 0.603 32.269 31.700 -0.057 0.000 1.006 3 N N 0.648 119.301 118.700 -0.078 0.000 2.426 3 N HA 0.374 5.114 4.740 0.000 0.000 0.275 3 N C -0.845 174.588 175.510 -0.128 0.000 1.019 3 N CA -0.296 52.700 53.050 -0.090 0.000 0.941 3 N CB 0.370 38.806 38.487 -0.086 0.000 1.123 3 N HN 0.226 nan 8.380 nan 0.000 0.486 4 I N 1.971 122.474 120.570 -0.111 0.000 2.436 4 I HA 0.275 4.445 4.170 0.000 0.000 0.289 4 I C -0.211 175.847 176.117 -0.098 0.000 1.010 4 I CA -0.653 60.573 61.300 -0.124 0.000 1.098 4 I CB 1.421 39.369 38.000 -0.087 0.000 1.266 4 I HN 0.426 nan 8.210 nan 0.000 0.434 5 T N 6.563 121.044 114.554 -0.122 0.000 2.749 5 T HA 0.588 4.938 4.350 0.000 0.000 0.287 5 T C 0.326 175.083 174.700 0.095 0.000 0.970 5 T CA -0.380 61.718 62.100 -0.003 0.000 0.980 5 T CB 1.106 70.008 68.868 0.057 0.000 0.924 5 T HN 0.254 nan 8.240 nan 0.000 0.456 6 I N 4.449 125.063 120.570 0.074 0.000 2.291 6 I HA 0.240 4.410 4.170 0.000 0.000 0.292 6 I C -0.247 175.925 176.117 0.092 0.000 1.064 6 I CA -0.596 60.752 61.300 0.079 0.000 1.269 6 I CB 0.516 38.545 38.000 0.048 0.000 1.418 6 I HN 0.417 nan 8.210 nan 0.000 0.485 7 L N 6.955 128.243 121.223 0.109 0.000 2.255 7 L HA 0.597 4.938 4.340 0.000 0.000 0.289 7 L C 0.418 177.323 176.870 0.060 0.000 1.046 7 L CA -0.447 54.441 54.840 0.081 0.000 0.816 7 L CB 1.073 43.174 42.059 0.070 0.000 1.197 7 L HN 0.582 nan 8.230 nan 0.000 0.427 8 A N 1.607 124.454 122.820 0.045 0.000 2.301 8 A HA 0.528 4.848 4.320 0.000 0.000 0.298 8 A C 0.939 178.532 177.584 0.015 0.000 1.185 8 A CA -0.252 51.805 52.037 0.033 0.000 0.830 8 A CB 0.652 19.668 19.000 0.027 0.000 1.112 8 A HN 0.832 nan 8.150 nan 0.000 0.508 9 T N -0.393 114.159 114.554 -0.002 0.000 3.040 9 T HA 0.497 4.847 4.350 0.000 0.000 0.250 9 T C 0.825 175.484 174.700 -0.067 0.000 1.058 9 T CA 0.712 62.785 62.100 -0.045 0.000 0.988 9 T CB 0.093 68.897 68.868 -0.105 0.000 0.993 9 T HN 1.289 nan 8.240 nan 0.000 0.519 10 G N 0.079 108.853 108.800 -0.043 0.000 2.827 10 G HA2 0.587 4.548 3.960 0.000 0.000 0.202 10 G HA3 0.587 4.548 3.960 0.000 0.000 0.202 10 G C -0.026 174.867 174.900 -0.012 0.000 1.185 10 G CA -0.282 44.795 45.100 -0.038 0.000 0.920 10 G HN 0.399 nan 8.290 nan 0.000 0.550 11 G N -1.007 107.790 108.800 -0.005 0.000 2.683 11 G HA2 0.433 4.393 3.960 0.000 0.000 0.260 11 G HA3 0.433 4.393 3.960 0.000 0.000 0.260 11 G C 0.165 175.074 174.900 0.016 0.000 1.238 11 G CA 0.764 45.867 45.100 0.006 0.000 0.934 11 G HN 0.780 nan 8.290 nan 0.000 0.534 12 T N -0.519 114.047 114.554 0.020 0.000 2.869 12 T HA 0.258 4.609 4.350 0.000 0.000 0.295 12 T C 1.709 176.429 174.700 0.033 0.000 0.987 12 T CA -0.142 61.975 62.100 0.027 0.000 1.109 12 T CB 0.327 69.211 68.868 0.027 0.000 0.932 12 T HN 0.487 nan 8.240 nan 0.000 0.518 13 I N 2.594 123.188 120.570 0.041 0.000 3.030 13 I HA 0.485 4.655 4.170 0.000 0.000 0.270 13 I C 0.882 177.030 176.117 0.052 0.000 1.211 13 I CA -0.232 61.097 61.300 0.049 0.000 1.479 13 I CB 0.021 38.054 38.000 0.056 0.000 1.105 13 I HN 0.519 nan 8.210 nan 0.000 0.447 14 A N 1.337 124.187 122.820 0.051 0.000 2.285 14 A HA 0.823 5.144 4.320 0.000 0.000 0.310 14 A C -0.073 177.537 177.584 0.043 0.000 1.266 14 A CA 0.024 52.093 52.037 0.054 0.000 0.832 14 A CB 0.534 19.573 19.000 0.065 0.000 1.163 14 A HN 0.528 nan 8.150 nan 0.000 0.499 36 V N 0.419 120.357 119.914 0.039 0.000 3.026 36 V HA -0.151 3.969 4.120 0.000 0.000 0.265 36 V C 1.308 177.427 176.094 0.041 0.000 1.121 36 V CA 2.623 64.948 62.300 0.042 0.000 1.142 36 V CB -0.458 31.384 31.823 0.032 0.000 0.730 36 V HN 0.609 nan 8.190 nan 0.000 0.503 37 N N -0.371 118.350 118.700 0.035 0.000 2.299 37 N HA 0.295 5.035 4.740 0.000 0.000 0.187 37 N C 1.404 176.934 175.510 0.033 0.000 1.099 37 N CA 0.737 53.806 53.050 0.031 0.000 0.867 37 N CB 0.249 38.750 38.487 0.024 0.000 0.974 37 N HN 0.499 nan 8.380 nan 0.000 0.477 38 A N -0.062 122.782 122.820 0.040 0.000 2.140 38 A HA 0.283 4.603 4.320 0.000 0.000 0.209 38 A C 0.384 178.000 177.584 0.053 0.000 1.181 38 A CA 0.338 52.399 52.037 0.041 0.000 0.824 38 A CB 0.690 19.714 19.000 0.041 0.000 0.879 38 A HN 0.046 nan 8.150 nan 0.000 0.480 39 V N 1.079 121.033 119.914 0.067 0.000 2.564 39 V HA 0.209 4.329 4.120 0.000 0.000 0.259 39 V C -2.295 173.860 176.094 0.102 0.000 0.936 39 V CA -0.767 61.591 62.300 0.096 0.000 0.867 39 V CB 1.360 33.263 31.823 0.132 0.000 1.076 39 V HN 0.151 nan 8.190 nan 0.000 0.476 40 P HA -0.134 nan 4.420 nan 0.000 0.218 40 P C 1.399 178.759 177.300 0.100 0.000 1.149 40 P CA 1.060 64.202 63.100 0.070 0.000 0.817 40 P CB 0.323 32.052 31.700 0.049 0.000 0.785 41 Q N -1.058 118.825 119.800 0.139 0.000 2.368 41 Q HA -0.119 4.221 4.340 0.000 0.000 0.210 41 Q C 1.831 177.998 176.000 0.278 0.000 0.982 41 Q CA 0.801 56.737 55.803 0.221 0.000 0.884 41 Q CB -1.154 27.723 28.738 0.232 0.000 0.933 41 Q HN 0.155 nan 8.270 nan 0.000 0.460 42 L N 0.504 121.851 121.223 0.206 0.000 2.042 42 L HA -0.200 4.140 4.340 0.000 0.000 0.210 42 L C 1.887 178.782 176.870 0.041 0.000 1.076 42 L CA 1.769 56.667 54.840 0.097 0.000 0.749 42 L CB -0.700 41.403 42.059 0.073 0.000 0.893 42 L HN 0.134 nan 8.230 nan 0.000 0.432 43 K N -0.007 120.427 120.400 0.056 0.000 2.113 43 K HA -0.173 4.147 4.320 0.000 0.000 0.208 43 K C 1.538 178.155 176.600 0.029 0.000 1.047 43 K CA 1.460 57.767 56.287 0.034 0.000 0.928 43 K CB -0.442 32.081 32.500 0.037 0.000 0.716 43 K HN 0.450 nan 8.250 nan 0.000 0.446 44 D N 0.309 120.741 120.400 0.054 0.000 2.312 44 D HA -0.099 4.541 4.640 0.000 0.000 0.211 44 D C 1.830 178.142 176.300 0.020 0.000 0.964 44 D CA 0.775 54.804 54.000 0.049 0.000 0.877 44 D CB -0.043 40.807 40.800 0.084 0.000 0.924 44 D HN 0.484 nan 8.370 nan 0.000 0.515 45 I N -3.455 117.105 120.570 -0.017 0.000 3.790 45 I HA 0.473 4.643 4.170 0.000 0.000 0.305 45 I C 0.751 176.827 176.117 -0.068 0.000 1.253 45 I CA -0.265 60.996 61.300 -0.065 0.000 1.355 45 I CB 0.484 38.385 38.000 -0.167 0.000 1.137 45 I HN -0.134 nan 8.210 nan 0.000 0.435 46 A N 0.943 123.726 122.820 -0.060 0.000 2.599 46 A HA 0.591 4.912 4.320 0.000 0.000 0.290 46 A C -1.521 176.039 177.584 -0.039 0.000 1.101 46 A CA -0.707 51.297 52.037 -0.056 0.000 0.674 46 A CB 0.865 19.819 19.000 -0.076 0.000 1.277 46 A HN 0.142 nan 8.150 nan 0.000 0.419 47 N N 0.525 119.200 118.700 -0.040 0.000 2.420 47 N HA 0.433 5.173 4.740 0.000 0.000 0.249 47 N C -1.073 174.416 175.510 -0.035 0.000 1.033 47 N CA 0.007 53.039 53.050 -0.031 0.000 0.944 47 N CB 1.483 39.952 38.487 -0.030 0.000 1.113 47 N HN 0.349 nan 8.380 nan 0.000 0.502 48 V N 3.062 122.963 119.914 -0.022 0.000 2.370 48 V HA 0.301 4.421 4.120 0.000 0.000 0.279 48 V C 0.206 176.295 176.094 -0.008 0.000 1.029 48 V CA -0.633 61.656 62.300 -0.018 0.000 0.870 48 V CB 1.110 32.928 31.823 -0.008 0.000 0.984 48 V HN 0.569 nan 8.190 nan 0.000 0.451 49 K N 4.053 124.448 120.400 -0.007 0.000 2.345 49 K HA 0.824 5.144 4.320 0.000 0.000 0.255 49 K C -0.342 176.271 176.600 0.022 0.000 0.934 49 K CA -0.458 55.833 56.287 0.007 0.000 0.801 49 K CB 2.157 34.660 32.500 0.004 0.000 1.137 49 K HN 0.703 nan 8.250 nan 0.000 0.424 50 G N 2.926 111.742 108.800 0.027 0.000 2.513 50 G HA2 0.483 4.444 3.960 0.000 0.000 0.317 50 G HA3 0.483 4.444 3.960 0.000 0.000 0.317 50 G C -1.464 173.459 174.900 0.037 0.000 1.277 50 G CA -0.756 44.366 45.100 0.037 0.000 0.955 50 G HN 0.771 nan 8.290 nan 0.000 0.484 51 E N 0.957 121.185 120.200 0.045 0.000 2.293 51 E HA 0.421 4.771 4.350 0.000 0.000 0.270 51 E C -1.059 175.562 176.600 0.036 0.000 0.879 51 E CA -1.143 55.280 56.400 0.039 0.000 0.756 51 E CB 2.314 32.039 29.700 0.042 0.000 1.208 51 E HN 0.251 nan 8.360 nan 0.000 0.428 52 Q N 2.197 122.012 119.800 0.026 0.000 2.389 52 Q HA 0.143 4.483 4.340 0.000 0.000 0.244 52 Q C 0.092 176.101 176.000 0.017 0.000 1.056 52 Q CA -0.015 55.800 55.803 0.019 0.000 0.908 52 Q CB 1.036 29.782 28.738 0.013 0.000 1.273 52 Q HN 0.641 nan 8.270 nan 0.000 0.471 53 V N 3.674 123.599 119.914 0.018 0.000 2.307 53 V HA -0.087 4.033 4.120 0.000 0.000 0.245 53 V C 0.899 176.997 176.094 0.006 0.000 1.045 53 V CA 1.575 63.883 62.300 0.014 0.000 1.024 53 V CB -0.628 31.205 31.823 0.018 0.000 0.651 53 V HN 0.698 nan 8.190 nan 0.000 0.449 54 V N -3.272 116.641 119.914 -0.001 0.000 3.130 54 V HA 0.683 4.804 4.120 0.000 0.000 0.308 54 V C -1.163 174.920 176.094 -0.017 0.000 1.413 54 V CA -0.957 61.337 62.300 -0.011 0.000 1.053 54 V CB 2.125 33.937 31.823 -0.020 0.000 1.075 54 V HN 0.157 nan 8.190 nan 0.000 0.465 55 N N 1.633 120.318 118.700 -0.024 0.000 2.725 55 N HA 0.513 5.253 4.740 0.000 0.000 0.248 55 N C -0.994 174.495 175.510 -0.035 0.000 1.402 55 N CA -0.412 52.622 53.050 -0.026 0.000 0.766 55 N CB 0.475 38.952 38.487 -0.016 0.000 1.223 55 N HN 1.015 nan 8.380 nan 0.000 0.515 56 I N -1.606 118.933 120.570 -0.052 0.000 2.892 56 I HA 0.807 4.978 4.170 0.000 0.000 0.306 56 I C 0.409 176.487 176.117 -0.064 0.000 1.078 56 I CA -1.019 60.248 61.300 -0.055 0.000 1.032 56 I CB 1.391 39.353 38.000 -0.063 0.000 1.229 56 I HN 0.186 nan 8.210 nan 0.000 0.435 57 G N 1.470 110.242 108.800 -0.047 0.000 2.483 57 G HA2 0.271 4.231 3.960 0.000 0.000 0.248 57 G HA3 0.271 4.231 3.960 0.000 0.000 0.248 57 G C 0.840 175.711 174.900 -0.049 0.000 1.248 57 G CA 0.139 45.217 45.100 -0.037 0.000 0.838 57 G HN 0.951 nan 8.290 nan 0.000 0.566 58 S N 0.660 116.335 115.700 -0.041 0.000 2.555 58 S HA -0.138 4.332 4.470 0.000 0.000 0.230 58 S C 1.887 176.512 174.600 0.043 0.000 0.978 58 S CA 1.136 59.325 58.200 -0.018 0.000 0.934 58 S CB -0.046 63.170 63.200 0.027 0.000 0.766 58 S HN 0.727 nan 8.310 nan 0.000 0.533 59 Q N 1.073 120.889 119.800 0.026 0.000 2.369 59 Q HA -0.053 4.288 4.340 0.000 0.000 0.206 59 Q C 0.015 176.009 176.000 -0.008 0.000 0.963 59 Q CA 1.221 57.036 55.803 0.021 0.000 0.894 59 Q CB -0.528 28.217 28.738 0.011 0.000 0.965 59 Q HN 0.490 nan 8.270 nan 0.000 0.475 60 D N 0.406 120.790 120.400 -0.027 0.000 2.368 60 D HA 0.137 4.777 4.640 0.000 0.000 0.218 60 D C 0.160 176.410 176.300 -0.083 0.000 1.112 60 D CA -0.297 53.671 54.000 -0.053 0.000 0.834 60 D CB -0.004 40.765 40.800 -0.051 0.000 0.953 60 D HN 0.174 nan 8.370 nan 0.000 0.505 61 M N 2.157 121.715 119.600 -0.069 0.000 2.235 61 M HA 0.027 4.507 4.480 0.000 0.000 0.316 61 M C 0.110 176.248 176.300 -0.270 0.000 1.035 61 M CA 0.340 55.574 55.300 -0.110 0.000 1.084 61 M CB 0.141 32.766 32.600 0.042 0.000 1.529 61 M HN 0.133 nan 8.290 nan 0.000 0.440 62 N N 0.197 118.620 118.700 -0.461 0.000 3.116 62 N HA 0.342 5.082 4.740 0.000 0.000 0.244 62 N C -0.657 174.351 175.510 -0.837 0.000 1.485 62 N CA -0.633 52.060 53.050 -0.594 0.000 0.884 62 N CB 0.209 38.501 38.487 -0.325 0.000 1.415 62 N HN 0.474 nan 8.380 nan 0.000 0.524 63 D N -0.279 119.720 120.400 -0.667 0.000 2.149 63 D HA -0.124 4.516 4.640 0.000 0.000 0.198 63 D C 0.808 176.943 176.300 -0.275 0.000 0.990 63 D CA 1.460 55.164 54.000 -0.493 0.000 0.839 63 D CB -0.410 40.218 40.800 -0.288 0.000 0.948 63 D HN 0.617 nan 8.370 nan 0.000 0.460 64 N N -0.352 118.218 118.700 -0.217 0.000 2.166 64 N HA -0.095 4.645 4.740 0.000 0.000 0.186 64 N C 1.731 177.196 175.510 -0.076 0.000 1.019 64 N CA 0.509 53.489 53.050 -0.116 0.000 0.856 64 N CB 0.241 38.672 38.487 -0.094 0.000 0.993 64 N HN 0.001 nan 8.380 nan 0.000 0.426 65 V N -0.011 119.840 119.914 -0.104 0.000 2.591 65 V HA -0.129 3.991 4.120 0.000 0.000 0.249 65 V C 1.708 177.874 176.094 0.121 0.000 1.053 65 V CA 1.024 63.322 62.300 -0.004 0.000 1.068 65 V CB -0.513 31.306 31.823 -0.007 0.000 0.689 65 V HN 0.415 nan 8.190 nan 0.000 0.462 66 W N 0.478 121.656 121.300 -0.203 0.000 2.329 66 W HA -0.115 4.546 4.660 0.000 0.000 0.324 66 W C 2.311 178.749 176.519 -0.136 0.000 1.222 66 W CA 0.978 58.114 57.345 -0.348 0.000 1.270 66 W CB -1.522 27.347 29.460 -0.985 0.000 1.167 66 W HN 0.181 nan 8.180 nan 0.000 0.467 67 L N -0.397 120.898 121.223 0.119 0.000 2.081 67 L HA -0.274 4.066 4.340 0.000 0.000 0.212 67 L C 2.330 179.271 176.870 0.120 0.000 1.080 67 L CA 1.862 56.804 54.840 0.170 0.000 0.754 67 L CB -1.529 40.592 42.059 0.104 0.000 0.893 67 L HN -0.021 nan 8.230 nan 0.000 0.433 68 T N 0.382 114.981 114.554 0.076 0.000 2.652 68 T HA -0.200 4.150 4.350 0.000 0.000 0.267 68 T C 1.942 176.672 174.700 0.050 0.000 1.039 68 T CA 1.559 63.689 62.100 0.050 0.000 1.153 68 T CB -0.354 68.533 68.868 0.033 0.000 0.863 68 T HN 0.199 nan 8.240 nan 0.000 0.428 69 L N 0.835 122.103 121.223 0.075 0.000 1.989 69 L HA -0.137 4.204 4.340 0.000 0.000 0.211 69 L C 3.095 179.971 176.870 0.010 0.000 1.071 69 L CA 1.484 56.347 54.840 0.039 0.000 0.749 69 L CB -0.818 41.287 42.059 0.076 0.000 0.890 69 L HN 0.244 nan 8.230 nan 0.000 0.431 70 A N -0.103 122.778 122.820 0.102 0.000 1.978 70 A HA -0.217 4.104 4.320 0.000 0.000 0.220 70 A C 2.330 179.908 177.584 -0.010 0.000 1.170 70 A CA 1.792 53.855 52.037 0.042 0.000 0.636 70 A CB -0.330 18.743 19.000 0.123 0.000 0.810 70 A HN 0.361 nan 8.150 nan 0.000 0.448 71 K N -0.585 119.827 120.400 0.020 0.000 2.021 71 K HA -0.097 4.224 4.320 0.000 0.000 0.205 71 K C 2.162 178.747 176.600 -0.026 0.000 1.047 71 K CA 1.414 57.704 56.287 0.004 0.000 0.943 71 K CB -0.143 32.371 32.500 0.023 0.000 0.725 71 K HN 0.303 nan 8.250 nan 0.000 0.439 72 K N 1.554 121.933 120.400 -0.035 0.000 2.160 72 K HA -0.121 4.199 4.320 0.000 0.000 0.206 72 K C 1.615 178.139 176.600 -0.128 0.000 1.047 72 K CA 1.431 57.684 56.287 -0.055 0.000 0.930 72 K CB -0.152 32.316 32.500 -0.053 0.000 0.720 72 K HN 0.141 nan 8.250 nan 0.000 0.450 73 I N 0.070 120.497 120.570 -0.239 0.000 2.703 73 I HA -0.119 4.051 4.170 0.000 0.000 0.259 73 I C 1.354 177.356 176.117 -0.191 0.000 1.151 73 I CA 0.367 61.371 61.300 -0.493 0.000 1.470 73 I CB -0.165 37.460 38.000 -0.624 0.000 1.112 73 I HN 0.173 nan 8.210 nan 0.000 0.437 74 N N 0.187 118.827 118.700 -0.100 0.000 2.459 74 N HA -0.076 4.664 4.740 0.000 0.000 0.181 74 N C 1.619 177.135 175.510 0.010 0.000 1.046 74 N CA 1.122 54.154 53.050 -0.030 0.000 0.904 74 N CB -0.015 38.452 38.487 -0.034 0.000 0.964 74 N HN 0.239 nan 8.380 nan 0.000 0.444 75 T N 0.027 114.587 114.554 0.010 0.000 3.010 75 T HA 0.030 4.381 4.350 0.000 0.000 0.252 75 T C 0.597 175.342 174.700 0.075 0.000 1.047 75 T CA 0.534 62.654 62.100 0.034 0.000 1.140 75 T CB 0.143 69.024 68.868 0.021 0.000 0.885 75 T HN 0.070 nan 8.240 nan 0.000 0.464 76 D N 0.560 121.036 120.400 0.126 0.000 2.328 76 D HA 0.141 4.782 4.640 0.000 0.000 0.226 76 D C 1.752 178.240 176.300 0.313 0.000 1.066 76 D CA -0.090 54.045 54.000 0.224 0.000 0.861 76 D CB -0.589 40.390 40.800 0.299 0.000 0.912 76 D HN 0.250 nan 8.370 nan 0.000 0.521 77 c N 1.158 119.927 118.600 0.281 0.000 2.363 77 c HA -0.221 4.349 4.570 0.000 0.000 0.274 77 c C 1.853 175.991 174.090 0.079 0.000 1.183 77 c CA 1.302 57.778 56.329 0.244 0.000 1.771 77 c CB -0.406 42.194 42.510 0.150 0.000 2.059 77 c HN 0.361 nan 8.230 nan 0.000 0.455 78 D N -0.119 120.313 120.400 0.053 0.000 2.347 78 D HA -0.031 4.609 4.640 0.000 0.000 0.213 78 D C 1.646 177.939 176.300 -0.012 0.000 0.985 78 D CA 0.619 54.625 54.000 0.009 0.000 0.879 78 D CB -0.459 40.349 40.800 0.013 0.000 0.919 78 D HN 0.688 nan 8.370 nan 0.000 0.526 79 K N 0.207 120.607 120.400 -0.001 0.000 2.546 79 K HA 0.126 4.446 4.320 0.000 0.000 0.198 79 K C 0.573 177.129 176.600 -0.073 0.000 1.028 79 K CA 0.171 56.447 56.287 -0.018 0.000 1.150 79 K CB 0.489 32.998 32.500 0.016 0.000 0.876 79 K HN -0.116 nan 8.250 nan 0.000 0.508 80 T N -0.557 113.920 114.554 -0.128 0.000 2.652 80 T HA 0.040 4.390 4.350 0.000 0.000 0.303 80 T C -1.000 173.560 174.700 -0.234 0.000 1.738 80 T CA -0.638 61.338 62.100 -0.207 0.000 0.969 80 T CB 1.364 70.039 68.868 -0.321 0.000 1.778 80 T HN -0.018 nan 8.240 nan 0.000 0.494 81 D N -0.163 120.096 120.400 -0.235 0.000 2.338 81 D HA 0.330 4.970 4.640 0.000 0.000 0.208 81 D C 0.823 176.996 176.300 -0.212 0.000 0.997 81 D CA 0.718 54.610 54.000 -0.180 0.000 0.880 81 D CB 0.862 41.590 40.800 -0.120 0.000 0.980 81 D HN 0.752 nan 8.370 nan 0.000 0.509 82 G N -0.263 108.346 108.800 -0.318 0.000 2.601 82 G HA2 0.466 4.426 3.960 0.000 0.000 0.291 82 G HA3 0.466 4.426 3.960 0.000 0.000 0.291 82 G C -1.825 172.845 174.900 -0.383 0.000 1.456 82 G CA -0.820 44.109 45.100 -0.285 0.000 0.804 82 G HN -0.069 nan 8.290 nan 0.000 0.499 83 F N -0.215 119.723 119.950 -0.020 0.000 2.480 83 F HA 0.671 5.199 4.527 0.001 0.000 0.329 83 F C 0.201 175.989 175.800 -0.020 0.000 1.091 83 F CA -0.908 57.082 58.000 -0.015 0.000 0.972 83 F CB 2.728 41.722 39.000 -0.009 0.000 1.150 83 F HN 0.240 nan 8.300 nan 0.000 0.467 84 V N 4.676 124.696 119.914 0.177 0.000 2.444 84 V HA 0.429 4.549 4.120 0.000 0.000 0.294 84 V C -0.296 175.857 176.094 0.097 0.000 1.022 84 V CA -0.696 61.660 62.300 0.092 0.000 0.850 84 V CB 1.770 33.616 31.823 0.038 0.000 0.992 84 V HN 0.519 nan 8.190 nan 0.000 0.426 85 I N 4.554 125.166 120.570 0.070 0.000 2.354 85 I HA 0.407 4.578 4.170 0.000 0.000 0.292 85 I C 0.538 176.698 176.117 0.072 0.000 0.989 85 I CA -0.339 61.004 61.300 0.071 0.000 1.188 85 I CB 2.056 40.097 38.000 0.068 0.000 1.342 85 I HN 0.666 nan 8.210 nan 0.000 0.457 86 T N 2.400 117.000 114.554 0.077 0.000 2.806 86 T HA 0.391 4.742 4.350 0.000 0.000 0.290 86 T C -0.523 174.250 174.700 0.122 0.000 0.966 86 T CA -0.478 61.669 62.100 0.079 0.000 1.060 86 T CB 1.119 70.019 68.868 0.054 0.000 0.927 86 T HN 0.563 nan 8.240 nan 0.000 0.485 87 H N 1.226 120.300 119.070 0.007 0.000 2.974 87 H HA 0.474 5.031 4.556 0.000 0.000 0.366 87 H C 0.402 175.748 175.328 0.030 0.000 1.155 87 H CA -0.345 55.715 56.048 0.021 0.000 1.186 87 H CB 1.742 31.511 29.762 0.012 0.000 1.799 87 H HN 1.051 nan 8.280 nan 0.000 0.541 88 G N 0.835 109.681 108.800 0.077 0.000 2.614 88 G HA2 0.079 4.040 3.960 0.000 0.000 0.239 88 G HA3 0.079 4.040 3.960 0.000 0.000 0.239 88 G C 1.097 176.189 174.900 0.319 0.000 1.240 88 G CA 0.350 45.542 45.100 0.153 0.000 0.842 88 G HN 0.698 nan 8.290 nan 0.000 0.584 89 T N -1.617 113.092 114.554 0.259 0.000 3.043 89 T HA -0.012 4.338 4.350 0.000 0.000 0.263 89 T C 1.781 176.700 174.700 0.365 0.000 1.094 89 T CA 1.357 63.680 62.100 0.372 0.000 1.127 89 T CB -0.078 69.046 68.868 0.426 0.000 0.905 89 T HN 0.492 nan 8.240 nan 0.000 0.490 90 E N 2.295 122.638 120.200 0.238 0.000 2.070 90 E HA -0.113 4.237 4.350 0.000 0.000 0.197 90 E C 2.132 178.857 176.600 0.208 0.000 1.004 90 E CA 2.081 58.587 56.400 0.177 0.000 0.805 90 E CB -0.552 29.218 29.700 0.117 0.000 0.744 90 E HN 0.826 nan 8.360 nan 0.000 0.451 91 T N -2.749 111.967 114.554 0.270 0.000 3.132 91 T HA 0.251 4.602 4.350 0.000 0.000 0.274 91 T C 1.334 176.172 174.700 0.230 0.000 1.011 91 T CA 0.054 62.322 62.100 0.280 0.000 0.899 91 T CB -0.043 69.016 68.868 0.317 0.000 1.089 91 T HN 0.030 nan 8.240 nan 0.000 0.543 92 M N 3.023 122.719 119.600 0.160 0.000 2.108 92 M HA -0.238 4.242 4.480 0.000 0.000 0.257 92 M C 2.171 178.401 176.300 -0.117 0.000 1.071 92 M CA 2.464 57.640 55.300 -0.207 0.000 1.093 92 M CB -0.395 32.102 32.600 -0.172 0.000 1.345 92 M HN 0.505 nan 8.290 nan 0.000 0.403 93 E N -0.949 119.313 120.200 0.103 0.000 2.347 93 E HA -0.194 4.156 4.350 0.000 0.000 0.196 93 E C 1.485 178.139 176.600 0.089 0.000 1.008 93 E CA 1.393 57.856 56.400 0.105 0.000 0.852 93 E CB -0.423 29.390 29.700 0.189 0.000 0.783 93 E HN 0.733 nan 8.360 nan 0.000 0.505 94 E N 0.802 121.082 120.200 0.133 0.000 2.042 94 E HA -0.049 4.301 4.350 0.000 0.000 0.189 94 E C 2.046 178.603 176.600 -0.072 0.000 0.974 94 E CA 1.400 57.912 56.400 0.187 0.000 0.806 94 E CB 0.034 29.994 29.700 0.433 0.000 0.769 94 E HN 0.188 nan 8.360 nan 0.000 0.451 95 T N 1.433 115.953 114.554 -0.056 0.000 2.684 95 T HA -0.222 4.128 4.350 0.000 0.000 0.267 95 T C 2.061 176.569 174.700 -0.319 0.000 1.036 95 T CA 1.401 63.285 62.100 -0.359 0.000 1.148 95 T CB -0.373 68.442 68.868 -0.090 0.000 0.863 95 T HN 0.244 nan 8.240 nan 0.000 0.436 96 A N 0.606 123.300 122.820 -0.211 0.000 1.917 96 A HA -0.175 4.145 4.320 0.000 0.000 0.219 96 A C 2.129 179.678 177.584 -0.060 0.000 1.182 96 A CA 1.843 53.798 52.037 -0.138 0.000 0.633 96 A CB -0.987 17.940 19.000 -0.122 0.000 0.819 96 A HN 0.597 nan 8.150 nan 0.000 0.448 97 Y N -1.274 118.919 120.300 -0.179 0.000 2.519 97 Y HA 0.050 4.601 4.550 0.001 0.000 0.287 97 Y C 1.693 177.459 175.900 -0.223 0.000 1.128 97 Y CA 0.254 58.260 58.100 -0.157 0.000 1.282 97 Y CB -0.465 37.934 38.460 -0.102 0.000 1.027 97 Y HN 0.359 nan 8.280 nan 0.000 0.551 98 F N -0.042 119.590 119.950 -0.530 0.000 2.074 98 F HA -0.157 4.370 4.527 0.000 0.000 0.293 98 F C 1.901 177.416 175.800 -0.476 0.000 1.116 98 F CA 1.688 59.267 58.000 -0.702 0.000 1.212 98 F CB -0.644 37.613 39.000 -1.237 0.000 0.998 98 F HN -0.062 nan 8.300 nan 0.000 0.471 99 L N 0.253 121.269 121.223 -0.346 0.000 2.081 99 L HA -0.256 4.085 4.340 0.000 0.000 0.212 99 L C 1.971 178.666 176.870 -0.291 0.000 1.080 99 L CA 1.825 56.493 54.840 -0.286 0.000 0.754 99 L CB -0.877 41.100 42.059 -0.136 0.000 0.893 99 L HN 0.207 nan 8.230 nan 0.000 0.433 100 D N -0.494 119.757 120.400 -0.247 0.000 2.350 100 D HA -0.128 4.512 4.640 0.000 0.000 0.216 100 D C 1.689 177.882 176.300 -0.179 0.000 0.968 100 D CA 0.724 54.638 54.000 -0.143 0.000 0.894 100 D CB 0.307 41.089 40.800 -0.030 0.000 0.909 100 D HN 0.069 nan 8.370 nan 0.000 0.520 101 L N -0.666 120.327 121.223 -0.384 0.000 2.664 101 L HA 0.227 4.567 4.340 0.000 0.000 0.233 101 L C 1.864 178.562 176.870 -0.286 0.000 1.113 101 L CA 0.819 55.465 54.840 -0.324 0.000 0.896 101 L CB 0.033 41.766 42.059 -0.543 0.000 1.163 101 L HN 0.170 nan 8.230 nan 0.000 0.497 102 T N -5.998 108.307 114.554 -0.415 0.000 2.954 102 T HA 0.222 4.572 4.350 0.000 0.000 0.252 102 T C 0.682 175.250 174.700 -0.221 0.000 0.983 102 T CA -0.060 61.821 62.100 -0.366 0.000 0.941 102 T CB 0.142 68.612 68.868 -0.663 0.000 1.141 102 T HN -0.183 nan 8.240 nan 0.000 0.500 103 V N 2.949 122.748 119.914 -0.192 0.000 2.740 103 V HA 0.274 4.394 4.120 0.000 0.000 0.303 103 V C 0.940 176.989 176.094 -0.076 0.000 1.054 103 V CA 0.030 62.260 62.300 -0.117 0.000 1.106 103 V CB 1.074 32.837 31.823 -0.099 0.000 0.957 103 V HN 0.346 nan 8.190 nan 0.000 0.486 104 K N 1.455 121.823 120.400 -0.053 0.000 2.450 104 K HA 0.171 4.491 4.320 0.000 0.000 0.206 104 K C 0.539 177.133 176.600 -0.011 0.000 1.148 104 K CA -0.023 56.241 56.287 -0.039 0.000 1.014 104 K CB 0.402 32.875 32.500 -0.046 0.000 0.966 104 K HN 0.685 nan 8.250 nan 0.000 0.566 105 c N 2.617 121.225 118.600 0.012 0.000 2.641 105 c HA -0.005 4.565 4.570 0.000 0.000 0.412 105 c C 1.217 175.337 174.090 0.051 0.000 1.312 105 c CA 0.471 56.835 56.329 0.058 0.000 1.838 105 c CB -0.153 42.432 42.510 0.125 0.000 2.682 105 c HN 0.380 nan 8.230 nan 0.000 0.627 106 D N 1.748 122.176 120.400 0.047 0.000 2.395 106 D HA 0.199 4.839 4.640 0.000 0.000 0.213 106 D C 0.169 176.487 176.300 0.030 0.000 1.110 106 D CA 0.338 54.355 54.000 0.028 0.000 0.835 106 D CB 0.206 41.011 40.800 0.007 0.000 0.965 106 D HN 0.480 nan 8.370 nan 0.000 0.505 107 K N 0.730 121.163 120.400 0.055 0.000 2.087 107 K HA 0.418 4.738 4.320 0.000 0.000 0.255 107 K C -2.473 174.167 176.600 0.067 0.000 0.988 107 K CA -1.843 54.467 56.287 0.038 0.000 0.915 107 K CB 0.356 32.863 32.500 0.011 0.000 1.043 107 K HN -0.182 nan 8.250 nan 0.000 0.457 108 P HA 0.039 nan 4.420 nan 0.000 0.266 108 P C -1.076 176.283 177.300 0.098 0.000 1.215 108 P CA -0.188 62.935 63.100 0.039 0.000 0.763 108 P CB 0.516 32.221 31.700 0.008 0.000 0.806 109 V N 5.332 125.299 119.914 0.089 0.000 2.370 109 V HA 0.360 4.480 4.120 0.000 0.000 0.283 109 V C 0.123 176.236 176.094 0.032 0.000 1.023 109 V CA -0.495 61.867 62.300 0.103 0.000 0.857 109 V CB 1.919 33.774 31.823 0.053 0.000 0.985 109 V HN 0.209 nan 8.190 nan 0.000 0.443 110 V N 6.170 126.105 119.914 0.034 0.000 2.525 110 V HA 0.496 4.616 4.120 0.000 0.000 0.299 110 V C -0.106 175.976 176.094 -0.020 0.000 1.034 110 V CA -0.456 61.838 62.300 -0.009 0.000 0.863 110 V CB 1.845 33.661 31.823 -0.011 0.000 0.999 110 V HN 0.833 nan 8.190 nan 0.000 0.423 111 M N 4.374 123.936 119.600 -0.063 0.000 2.444 111 M HA 0.799 5.279 4.480 0.000 0.000 0.319 111 M C -0.753 175.486 176.300 -0.102 0.000 1.183 111 M CA -0.818 54.436 55.300 -0.078 0.000 1.032 111 M CB 2.139 34.657 32.600 -0.136 0.000 1.569 111 M HN 0.447 nan 8.290 nan 0.000 0.468 112 V N 0.318 120.188 119.914 -0.073 0.000 3.147 112 V HA 0.942 5.062 4.120 0.000 0.000 0.299 112 V C -0.904 175.172 176.094 -0.031 0.000 1.302 112 V CA -0.068 62.187 62.300 -0.075 0.000 1.015 112 V CB 2.432 34.233 31.823 -0.037 0.000 1.086 112 V HN 1.021 nan 8.190 nan 0.000 0.437 113 G N 2.350 111.131 108.800 -0.030 0.000 2.634 113 G HA2 0.973 4.933 3.960 0.000 0.000 0.309 113 G HA3 0.973 4.933 3.960 0.000 0.000 0.309 113 G C -1.243 173.693 174.900 0.059 0.000 1.299 113 G CA -0.064 45.056 45.100 0.033 0.000 0.798 113 G HN 1.731 nan 8.290 nan 0.000 0.490 114 A N -0.891 121.985 122.820 0.093 0.000 2.520 114 A HA 0.643 4.963 4.320 0.000 0.000 0.298 114 A C 0.252 177.908 177.584 0.120 0.000 1.051 114 A CA -0.492 51.606 52.037 0.102 0.000 0.690 114 A CB 1.711 20.760 19.000 0.082 0.000 1.281 114 A HN 0.491 nan 8.150 nan 0.000 0.402 115 M N 0.479 120.152 119.600 0.122 0.000 2.510 115 M HA 0.158 4.638 4.480 0.000 0.000 0.256 115 M C 0.637 176.983 176.300 0.077 0.000 1.132 115 M CA 1.008 56.374 55.300 0.109 0.000 1.105 115 M CB -0.553 32.111 32.600 0.106 0.000 1.375 115 M HN 0.672 nan 8.290 nan 0.000 0.477 116 R N 0.442 120.984 120.500 0.071 0.000 2.589 116 R HA 0.442 4.783 4.340 0.000 0.000 0.293 116 R C -2.381 173.949 176.300 0.050 0.000 0.963 116 R CA -1.731 54.402 56.100 0.054 0.000 0.905 116 R CB 0.964 31.294 30.300 0.050 0.000 1.144 116 R HN -0.080 nan 8.270 nan 0.000 0.459 117 P HA -0.042 nan 4.420 nan 0.000 0.268 117 P C 0.380 177.701 177.300 0.035 0.000 1.208 117 P CA 0.068 63.189 63.100 0.035 0.000 0.777 117 P CB 0.663 32.379 31.700 0.027 0.000 0.875 118 S N -0.470 115.250 115.700 0.034 0.000 2.474 118 S HA -0.112 4.358 4.470 0.000 0.000 0.235 118 S C 1.268 175.884 174.600 0.027 0.000 0.997 118 S CA 1.386 59.606 58.200 0.033 0.000 0.949 118 S CB -1.288 61.932 63.200 0.033 0.000 0.766 118 S HN 0.620 nan 8.310 nan 0.000 0.517 119 T N -0.177 114.390 114.554 0.022 0.000 3.105 119 T HA 0.299 4.649 4.350 0.000 0.000 0.253 119 T C 0.679 175.389 174.700 0.016 0.000 1.047 119 T CA 0.049 62.159 62.100 0.018 0.000 0.944 119 T CB -0.124 68.752 68.868 0.015 0.000 1.016 119 T HN 0.452 nan 8.240 nan 0.000 0.544 120 S N 0.864 116.575 115.700 0.019 0.000 2.693 120 S HA 0.629 5.100 4.470 0.000 0.000 0.276 120 S C 0.192 174.801 174.600 0.015 0.000 1.192 120 S CA -0.952 57.258 58.200 0.017 0.000 0.994 120 S CB 0.591 63.803 63.200 0.020 0.000 1.012 120 S HN 0.352 nan 8.310 nan 0.000 0.550 121 M N 2.147 121.754 119.600 0.012 0.000 2.238 121 M HA 0.133 4.613 4.480 0.000 0.000 0.350 121 M C 0.556 176.863 176.300 0.011 0.000 1.321 121 M CA 0.547 55.851 55.300 0.008 0.000 1.097 121 M CB 0.254 32.857 32.600 0.005 0.000 1.713 121 M HN 0.972 nan 8.290 nan 0.000 0.455 122 S N 1.157 116.860 115.700 0.007 0.000 3.587 122 S HA -0.163 4.307 4.470 0.000 0.000 0.337 122 S C 0.255 174.869 174.600 0.023 0.000 1.119 122 S CA 0.326 58.531 58.200 0.008 0.000 0.976 122 S CB -1.677 61.527 63.200 0.007 0.000 0.922 122 S HN 0.983 nan 8.310 nan 0.000 0.503 123 A N 1.505 124.342 122.820 0.027 0.000 2.586 123 A HA 0.266 4.587 4.320 0.000 0.000 0.231 123 A C 1.240 178.859 177.584 0.057 0.000 1.055 123 A CA 0.686 52.748 52.037 0.041 0.000 0.756 123 A CB 0.208 19.231 19.000 0.040 0.000 0.988 123 A HN 0.604 nan 8.150 nan 0.000 0.509 124 D N 1.694 122.139 120.400 0.075 0.000 2.389 124 D HA 0.041 4.681 4.640 0.000 0.000 0.206 124 D C 1.428 177.801 176.300 0.122 0.000 1.055 124 D CA 0.784 54.846 54.000 0.104 0.000 0.856 124 D CB -0.710 40.156 40.800 0.109 0.000 0.957 124 D HN 0.577 nan 8.370 nan 0.000 0.509 125 G N 2.220 111.079 108.800 0.098 0.000 2.476 125 G HA2 -0.221 3.740 3.960 0.000 0.000 0.218 125 G HA3 -0.221 3.740 3.960 0.000 0.000 0.218 125 G C -0.601 174.370 174.900 0.118 0.000 1.164 125 G CA 0.820 45.978 45.100 0.096 0.000 0.768 125 G HN 0.315 nan 8.290 nan 0.000 0.560 126 P HA -0.179 nan 4.420 nan 0.000 0.213 126 P C 1.647 179.097 177.300 0.249 0.000 1.176 126 P CA 0.967 64.159 63.100 0.153 0.000 0.919 126 P CB -0.174 31.593 31.700 0.113 0.000 0.791 127 F N 0.253 120.234 119.950 0.051 0.000 2.134 127 F HA -0.164 4.363 4.527 0.000 0.000 0.299 127 F C 1.947 177.813 175.800 0.110 0.000 1.097 127 F CA 1.438 59.477 58.000 0.065 0.000 1.264 127 F CB -1.447 37.569 39.000 0.026 0.000 1.001 127 F HN -0.077 nan 8.300 nan 0.000 0.479 128 N N 0.071 118.864 118.700 0.155 0.000 2.069 128 N HA -0.233 4.507 4.740 0.000 0.000 0.191 128 N C 2.126 177.643 175.510 0.011 0.000 1.031 128 N CA 1.167 54.232 53.050 0.024 0.000 0.852 128 N CB -0.296 38.220 38.487 0.048 0.000 1.018 128 N HN 0.276 nan 8.380 nan 0.000 0.423 129 L N 0.240 121.507 121.223 0.073 0.000 1.989 129 L HA -0.261 4.079 4.340 0.000 0.000 0.211 129 L C 2.285 179.191 176.870 0.061 0.000 1.071 129 L CA 1.649 56.527 54.840 0.063 0.000 0.749 129 L CB -0.512 41.601 42.059 0.090 0.000 0.890 129 L HN 0.304 nan 8.230 nan 0.000 0.431 130 Y N 1.158 121.451 120.300 -0.011 0.000 2.114 130 Y HA -0.352 4.198 4.550 0.000 0.000 0.282 130 Y C 2.426 178.258 175.900 -0.114 0.000 1.165 130 Y CA 2.336 60.423 58.100 -0.023 0.000 1.148 130 Y CB -0.233 38.267 38.460 0.067 0.000 0.972 130 Y HN 0.317 nan 8.280 nan 0.000 0.504 131 N N 0.302 118.971 118.700 -0.052 0.000 2.309 131 N HA -0.127 4.613 4.740 0.000 0.000 0.182 131 N C 1.856 177.265 175.510 -0.169 0.000 1.018 131 N CA 1.130 54.065 53.050 -0.192 0.000 0.876 131 N CB -0.608 37.684 38.487 -0.326 0.000 0.972 131 N HN 0.561 nan 8.380 nan 0.000 0.434 132 A N 0.511 123.258 122.820 -0.121 0.000 1.858 132 A HA -0.091 4.229 4.320 0.000 0.000 0.216 132 A C 2.414 179.935 177.584 -0.104 0.000 1.190 132 A CA 1.492 53.474 52.037 -0.092 0.000 0.617 132 A CB -0.831 18.137 19.000 -0.053 0.000 0.827 132 A HN 0.086 nan 8.150 nan 0.000 0.443 133 V N -0.184 119.651 119.914 -0.132 0.000 2.343 133 V HA -0.240 3.880 4.120 0.000 0.000 0.247 133 V C 2.551 178.533 176.094 -0.187 0.000 1.051 133 V CA 1.892 64.101 62.300 -0.151 0.000 1.036 133 V CB -1.071 30.653 31.823 -0.166 0.000 0.654 133 V HN 0.351 nan 8.190 nan 0.000 0.451 134 V N 0.264 120.012 119.914 -0.276 0.000 2.278 134 V HA -0.349 3.771 4.120 0.000 0.000 0.251 134 V C 2.589 178.607 176.094 -0.127 0.000 1.062 134 V CA 2.857 65.020 62.300 -0.227 0.000 1.038 134 V CB -1.193 30.485 31.823 -0.241 0.000 0.646 134 V HN 0.632 nan 8.190 nan 0.000 0.447 135 T N 0.118 114.605 114.554 -0.112 0.000 2.708 135 T HA -0.134 4.216 4.350 0.000 0.000 0.266 135 T C 2.052 176.739 174.700 -0.022 0.000 1.037 135 T CA 1.592 63.662 62.100 -0.051 0.000 1.146 135 T CB -0.472 68.366 68.868 -0.049 0.000 0.865 135 T HN 0.591 nan 8.240 nan 0.000 0.435 136 A N 1.370 124.163 122.820 -0.044 0.000 1.933 136 A HA 0.140 4.460 4.320 0.000 0.000 0.218 136 A C 2.563 180.120 177.584 -0.045 0.000 1.175 136 A CA 1.803 53.820 52.037 -0.034 0.000 0.628 136 A CB -0.944 18.033 19.000 -0.039 0.000 0.814 136 A HN 0.512 nan 8.150 nan 0.000 0.444 137 A N -0.575 122.208 122.820 -0.062 0.000 2.066 137 A HA 0.022 4.343 4.320 0.000 0.000 0.218 137 A C 1.114 178.678 177.584 -0.034 0.000 1.157 137 A CA 0.920 52.921 52.037 -0.060 0.000 0.670 137 A CB -0.303 18.649 19.000 -0.080 0.000 0.804 137 A HN 0.496 nan 8.150 nan 0.000 0.453 138 D N 0.293 120.686 120.400 -0.012 0.000 2.350 138 D HA 0.086 4.726 4.640 0.000 0.000 0.249 138 D C 1.124 177.440 176.300 0.027 0.000 1.119 138 D CA -0.060 53.951 54.000 0.019 0.000 0.886 138 D CB 1.024 41.856 40.800 0.052 0.000 1.195 138 D HN 0.431 nan 8.370 nan 0.000 0.437 139 K N 2.618 123.029 120.400 0.018 0.000 2.439 139 K HA 0.024 4.344 4.320 0.000 0.000 0.197 139 K C 1.226 177.825 176.600 -0.002 0.000 1.041 139 K CA 0.809 57.097 56.287 0.002 0.000 0.970 139 K CB 0.094 32.592 32.500 -0.003 0.000 0.773 139 K HN 0.224 nan 8.250 nan 0.000 0.479 140 A N 0.928 123.766 122.820 0.031 0.000 2.169 140 A HA 0.072 4.392 4.320 0.000 0.000 0.212 140 A C 1.791 179.274 177.584 -0.169 0.000 1.153 140 A CA 0.686 52.713 52.037 -0.016 0.000 0.756 140 A CB -0.227 18.834 19.000 0.102 0.000 0.813 140 A HN 0.331 nan 8.150 nan 0.000 0.471 141 S N 0.329 115.994 115.700 -0.059 0.000 2.406 141 S HA 0.243 4.713 4.470 0.000 0.000 0.228 141 S C 1.318 175.841 174.600 -0.128 0.000 1.020 141 S CA 0.422 58.557 58.200 -0.108 0.000 0.965 141 S CB -0.363 62.868 63.200 0.053 0.000 0.798 141 S HN 0.764 nan 8.310 nan 0.000 0.488 142 A N 1.551 124.325 122.820 -0.077 0.000 2.507 142 A HA 0.336 4.656 4.320 0.000 0.000 0.235 142 A C 0.741 178.286 177.584 -0.066 0.000 1.070 142 A CA 0.229 52.235 52.037 -0.051 0.000 0.768 142 A CB -0.391 18.589 19.000 -0.033 0.000 1.011 142 A HN 0.581 nan 8.150 nan 0.000 0.502 143 N N -1.019 117.672 118.700 -0.016 0.000 2.948 143 N HA -0.165 4.575 4.740 0.000 0.000 0.239 143 N C 0.298 175.834 175.510 0.043 0.000 0.954 143 N CA 1.339 54.405 53.050 0.027 0.000 0.941 143 N CB -0.815 37.663 38.487 -0.015 0.000 1.101 143 N HN 0.721 nan 8.380 nan 0.000 0.579 144 R N 0.885 121.345 120.500 -0.067 0.000 2.633 144 R HA 0.358 4.698 4.340 0.000 0.000 0.348 144 R C 1.090 177.180 176.300 -0.349 0.000 1.100 144 R CA 0.351 56.333 56.100 -0.197 0.000 1.068 144 R CB 0.445 30.584 30.300 -0.269 0.000 1.351 144 R HN 0.327 nan 8.270 nan 0.000 0.575 145 G N 0.731 109.270 108.800 -0.435 0.000 2.804 145 G HA2 -0.289 3.671 3.960 0.000 0.000 0.230 145 G HA3 -0.289 3.671 3.960 0.000 0.000 0.230 145 G C -0.118 174.670 174.900 -0.186 0.000 1.386 145 G CA -0.632 44.157 45.100 -0.519 0.000 0.875 145 G HN 0.062 nan 8.290 nan 0.000 0.557 146 V N 0.386 120.225 119.914 -0.124 0.000 2.924 146 V HA 0.547 4.667 4.120 0.000 0.000 0.305 146 V C 0.592 176.634 176.094 -0.087 0.000 1.073 146 V CA -0.109 62.144 62.300 -0.078 0.000 1.098 146 V CB 1.244 33.024 31.823 -0.072 0.000 1.000 146 V HN 0.726 nan 8.190 nan 0.000 0.484 147 L N 3.588 124.769 121.223 -0.069 0.000 2.371 147 L HA 0.671 5.011 4.340 0.000 0.000 0.262 147 L C -0.397 176.423 176.870 -0.085 0.000 1.006 147 L CA -0.347 54.453 54.840 -0.068 0.000 0.818 147 L CB 2.194 44.230 42.059 -0.039 0.000 1.354 147 L HN 0.384 nan 8.230 nan 0.000 0.415 148 V N 2.125 121.978 119.914 -0.102 0.000 2.604 148 V HA 0.710 4.830 4.120 0.000 0.000 0.305 148 V C -0.748 175.265 176.094 -0.135 0.000 1.043 148 V CA -0.779 61.429 62.300 -0.153 0.000 0.888 148 V CB 2.315 34.004 31.823 -0.224 0.000 0.995 148 V HN 0.405 nan 8.190 nan 0.000 0.429 149 V N 5.852 125.681 119.914 -0.142 0.000 2.409 149 V HA 0.641 4.762 4.120 0.000 0.000 0.290 149 V C -0.429 175.598 176.094 -0.113 0.000 1.017 149 V CA -0.276 61.952 62.300 -0.120 0.000 0.841 149 V CB 1.561 33.318 31.823 -0.109 0.000 1.003 149 V HN 0.770 nan 8.190 nan 0.000 0.426 150 M N 3.311 122.866 119.600 -0.075 0.000 2.421 150 M HA 0.456 4.937 4.480 0.000 0.000 0.287 150 M C 0.025 176.343 176.300 0.030 0.000 1.183 150 M CA -0.749 54.544 55.300 -0.013 0.000 0.916 150 M CB 1.503 34.124 32.600 0.034 0.000 1.701 150 M HN 0.697 nan 8.290 nan 0.000 0.470 151 N N 2.649 121.386 118.700 0.062 0.000 2.667 151 N HA -0.190 4.550 4.740 0.000 0.000 0.263 151 N C -0.772 174.780 175.510 0.070 0.000 1.038 151 N CA 1.447 54.555 53.050 0.096 0.000 0.749 151 N CB -0.858 37.701 38.487 0.120 0.000 0.892 151 N HN 0.750 nan 8.380 nan 0.000 0.546 152 D N -1.985 118.416 120.400 0.001 0.000 2.911 152 D HA -0.189 4.451 4.640 0.000 0.000 0.227 152 D C -0.481 175.781 176.300 -0.062 0.000 1.164 152 D CA 1.789 55.763 54.000 -0.043 0.000 0.782 152 D CB -1.765 39.074 40.800 0.066 0.000 1.094 152 D HN 0.581 nan 8.370 nan 0.000 0.425 153 T N -0.906 113.591 114.554 -0.096 0.000 2.900 153 T HA 0.614 4.964 4.350 0.000 0.000 0.295 153 T C -0.079 174.499 174.700 -0.204 0.000 1.044 153 T CA -0.666 61.317 62.100 -0.195 0.000 0.995 153 T CB 2.942 71.734 68.868 -0.126 0.000 1.072 153 T HN -0.149 nan 8.240 nan 0.000 0.473 154 V N 3.577 123.329 119.914 -0.270 0.000 2.384 154 V HA 0.547 4.668 4.120 0.000 0.000 0.287 154 V C -0.686 175.330 176.094 -0.129 0.000 1.020 154 V CA -0.679 61.521 62.300 -0.167 0.000 0.850 154 V CB 1.010 32.745 31.823 -0.147 0.000 0.987 154 V HN 0.650 nan 8.190 nan 0.000 0.436 155 L N 4.901 126.073 121.223 -0.085 0.000 2.365 155 L HA 0.606 4.946 4.340 0.000 0.000 0.273 155 L C -0.239 176.600 176.870 -0.051 0.000 1.000 155 L CA -0.760 54.045 54.840 -0.059 0.000 0.819 155 L CB 2.078 44.114 42.059 -0.037 0.000 1.284 155 L HN 0.671 nan 8.230 nan 0.000 0.418 156 D N 1.807 122.180 120.400 -0.045 0.000 2.256 156 D HA 0.065 4.705 4.640 0.000 0.000 0.250 156 D C 1.111 177.381 176.300 -0.050 0.000 1.093 156 D CA -0.341 53.621 54.000 -0.064 0.000 0.882 156 D CB 2.107 42.861 40.800 -0.078 0.000 1.185 156 D HN 0.653 nan 8.370 nan 0.000 0.437 157 G N 2.482 111.253 108.800 -0.048 0.000 2.532 157 G HA2 -0.357 3.603 3.960 0.000 0.000 0.222 157 G HA3 -0.357 3.603 3.960 0.000 0.000 0.222 157 G C 1.465 176.368 174.900 0.004 0.000 1.102 157 G CA 0.744 45.839 45.100 -0.008 0.000 0.742 157 G HN 0.626 nan 8.290 nan 0.000 0.577 158 R N -0.268 120.208 120.500 -0.040 0.000 2.055 158 R HA -0.012 4.328 4.340 0.000 0.000 0.226 158 R C 1.981 178.140 176.300 -0.236 0.000 1.135 158 R CA 1.536 57.492 56.100 -0.240 0.000 0.959 158 R CB -0.211 29.997 30.300 -0.154 0.000 0.854 158 R HN 0.272 nan 8.270 nan 0.000 0.431 159 D N -0.164 120.182 120.400 -0.089 0.000 2.305 159 D HA -0.018 4.622 4.640 0.000 0.000 0.206 159 D C -0.003 176.300 176.300 0.006 0.000 0.974 159 D CA 0.067 54.055 54.000 -0.020 0.000 0.871 159 D CB 0.366 41.203 40.800 0.062 0.000 0.947 159 D HN -0.059 nan 8.370 nan 0.000 0.516 160 V N 0.259 120.182 119.914 0.015 0.000 2.673 160 V HA 0.310 4.430 4.120 0.000 0.000 0.303 160 V C 0.151 176.320 176.094 0.125 0.000 1.046 160 V CA 0.824 63.173 62.300 0.080 0.000 1.126 160 V CB 1.040 32.911 31.823 0.081 0.000 0.934 160 V HN 0.180 nan 8.190 nan 0.000 0.487 161 T N 5.401 120.051 114.554 0.161 0.000 2.821 161 T HA 0.360 4.710 4.350 0.000 0.000 0.306 161 T C -0.959 173.710 174.700 -0.051 0.000 1.313 161 T CA -0.812 61.354 62.100 0.110 0.000 1.012 161 T CB 1.507 70.397 68.868 0.038 0.000 1.298 161 T HN 0.872 nan 8.240 nan 0.000 0.502 162 K N 1.748 122.022 120.400 -0.209 0.000 2.276 162 K HA 0.447 4.767 4.320 0.000 0.000 0.285 162 K C 0.604 177.030 176.600 -0.290 0.000 1.062 162 K CA -0.143 55.796 56.287 -0.579 0.000 0.918 162 K CB 0.827 33.027 32.500 -0.499 0.000 1.055 162 K HN 0.578 nan 8.250 nan 0.000 0.477 163 T N 2.687 117.072 114.554 -0.282 0.000 3.015 163 T HA 0.097 4.447 4.350 0.000 0.000 0.250 163 T C -0.275 174.358 174.700 -0.112 0.000 1.057 163 T CA 0.040 62.056 62.100 -0.139 0.000 1.066 163 T CB 0.042 68.848 68.868 -0.102 0.000 0.959 163 T HN 0.669 nan 8.240 nan 0.000 0.488 164 N N -0.075 118.540 118.700 -0.141 0.000 2.277 164 N HA 0.134 4.874 4.740 0.000 0.000 0.286 164 N C 0.925 176.379 175.510 -0.092 0.000 1.140 164 N CA 0.163 53.158 53.050 -0.091 0.000 0.799 164 N CB 2.187 40.633 38.487 -0.067 0.000 1.596 164 N HN 0.111 nan 8.380 nan 0.000 0.473 165 T N -1.743 112.776 114.554 -0.058 0.000 2.962 165 T HA -0.075 4.275 4.350 0.000 0.000 0.270 165 T C 1.300 175.982 174.700 -0.030 0.000 1.088 165 T CA 1.969 64.042 62.100 -0.045 0.000 1.127 165 T CB -0.288 68.562 68.868 -0.030 0.000 0.883 165 T HN 0.676 nan 8.240 nan 0.000 0.493 166 T N -2.916 111.624 114.554 -0.024 0.000 3.046 166 T HA 0.193 4.543 4.350 0.000 0.000 0.270 166 T C 0.080 174.783 174.700 0.005 0.000 0.920 166 T CA -0.378 61.720 62.100 -0.003 0.000 0.874 166 T CB -0.054 68.814 68.868 0.001 0.000 1.214 166 T HN 0.239 nan 8.240 nan 0.000 0.536 167 D N 3.139 123.536 120.400 -0.005 0.000 2.417 167 D HA 0.098 4.738 4.640 0.000 0.000 0.250 167 D C 1.865 178.183 176.300 0.030 0.000 1.166 167 D CA 0.113 54.119 54.000 0.010 0.000 0.881 167 D CB 1.902 42.701 40.800 -0.002 0.000 1.164 167 D HN 0.148 nan 8.370 nan 0.000 0.467 168 V N 2.675 122.620 119.914 0.052 0.000 2.828 168 V HA -0.122 3.998 4.120 0.000 0.000 0.260 168 V C 1.503 177.656 176.094 0.098 0.000 1.101 168 V CA 1.792 64.142 62.300 0.083 0.000 1.123 168 V CB -0.972 30.902 31.823 0.085 0.000 0.704 168 V HN 0.545 nan 8.190 nan 0.000 0.493 169 A N -0.441 122.421 122.820 0.070 0.000 2.415 169 A HA 0.195 4.515 4.320 0.000 0.000 0.248 169 A C 1.987 179.599 177.584 0.047 0.000 1.299 169 A CA 0.783 52.866 52.037 0.077 0.000 0.899 169 A CB -0.670 18.371 19.000 0.068 0.000 0.997 169 A HN 0.516 nan 8.150 nan 0.000 0.506 170 T N -0.538 114.013 114.554 -0.005 0.000 2.737 170 T HA -0.115 4.235 4.350 0.000 0.000 0.269 170 T C 0.215 174.777 174.700 -0.230 0.000 1.040 170 T CA 1.106 63.116 62.100 -0.151 0.000 1.142 170 T CB -0.597 68.105 68.868 -0.278 0.000 0.861 170 T HN 0.312 nan 8.240 nan 0.000 0.456 171 F N 2.562 122.524 119.950 0.019 0.000 2.472 171 F HA 0.439 4.966 4.527 0.000 0.000 0.364 171 F C 0.701 176.503 175.800 0.004 0.000 1.090 171 F CA -0.159 57.846 58.000 0.008 0.000 1.188 171 F CB 0.654 39.655 39.000 0.001 0.000 1.105 171 F HN -0.054 nan 8.300 nan 0.000 0.536 172 K N 1.494 121.966 120.400 0.120 0.000 2.477 172 K HA 0.460 4.780 4.320 0.000 0.000 0.255 172 K C -1.030 175.612 176.600 0.070 0.000 0.952 172 K CA -1.048 55.285 56.287 0.078 0.000 0.826 172 K CB 2.189 34.712 32.500 0.039 0.000 1.331 172 K HN 0.238 nan 8.250 nan 0.000 0.437 173 S N 1.762 117.493 115.700 0.052 0.000 2.592 173 S HA 0.042 4.512 4.470 0.000 0.000 0.305 173 S C 1.224 175.845 174.600 0.036 0.000 1.118 173 S CA -0.634 57.595 58.200 0.048 0.000 1.075 173 S CB 0.235 63.465 63.200 0.049 0.000 1.107 173 S HN 0.523 nan 8.310 nan 0.000 0.503 174 V N 0.728 120.654 119.914 0.020 0.000 3.141 174 V HA -0.010 4.110 4.120 0.000 0.000 0.265 174 V C 1.219 177.289 176.094 -0.040 0.000 1.126 174 V CA 1.095 63.393 62.300 -0.004 0.000 1.141 174 V CB -0.467 31.351 31.823 -0.007 0.000 0.743 174 V HN 0.601 nan 8.190 nan 0.000 0.492 175 N N -0.686 117.986 118.700 -0.047 0.000 2.545 175 N HA 0.127 4.868 4.740 0.000 0.000 0.190 175 N C 1.143 176.425 175.510 -0.380 0.000 1.043 175 N CA 1.152 54.082 53.050 -0.200 0.000 0.879 175 N CB 0.224 38.614 38.487 -0.161 0.000 1.210 175 N HN 0.626 nan 8.380 nan 0.000 0.437 176 Y N 0.364 120.665 120.300 0.003 0.000 2.527 176 Y HA 0.391 4.941 4.550 0.000 0.000 0.247 176 Y C 1.174 177.080 175.900 0.011 0.000 1.138 176 Y CA 0.105 58.208 58.100 0.006 0.000 1.228 176 Y CB 0.843 39.302 38.460 -0.001 0.000 1.252 176 Y HN 0.026 nan 8.280 nan 0.000 0.531 177 G N 1.344 110.210 108.800 0.110 0.000 2.795 177 G HA2 -0.175 3.785 3.960 0.000 0.000 0.664 177 G HA3 -0.175 3.785 3.960 0.000 0.000 0.664 177 G C -2.770 172.160 174.900 0.050 0.000 1.381 177 G CA -0.888 44.257 45.100 0.076 0.000 0.853 177 G HN 0.026 nan 8.290 nan 0.000 0.545 178 P HA 0.586 nan 4.420 nan 0.000 0.312 178 P C 0.773 178.040 177.300 -0.055 0.000 1.308 178 P CA -0.373 62.679 63.100 -0.081 0.000 0.743 178 P CB 0.649 32.197 31.700 -0.254 0.000 1.364 179 L N -2.198 118.980 121.223 -0.073 0.000 2.467 179 L HA 0.489 4.829 4.340 0.000 0.000 0.213 179 L C 1.255 178.159 176.870 0.057 0.000 1.053 179 L CA 1.082 55.955 54.840 0.055 0.000 0.847 179 L CB -0.889 41.255 42.059 0.142 0.000 1.075 179 L HN 0.657 nan 8.230 nan 0.000 0.479 180 G N -2.522 106.155 108.800 -0.206 0.000 2.547 180 G HA2 0.419 4.379 3.960 0.000 0.000 0.291 180 G HA3 0.419 4.379 3.960 0.000 0.000 0.291 180 G C -2.120 172.463 174.900 -0.528 0.000 1.471 180 G CA -0.448 44.448 45.100 -0.339 0.000 0.798 180 G HN -0.210 nan 8.290 nan 0.000 0.504 181 Y N -0.399 119.750 120.300 -0.252 0.000 2.409 181 Y HA 0.664 5.214 4.550 0.001 0.000 0.339 181 Y C 0.583 176.196 175.900 -0.479 0.000 1.033 181 Y CA -0.734 57.172 58.100 -0.324 0.000 1.094 181 Y CB 2.189 40.478 38.460 -0.286 0.000 1.210 181 Y HN 0.342 nan 8.280 nan 0.000 0.456 182 I N 3.663 124.032 120.570 -0.335 0.000 2.330 182 I HA 0.327 4.497 4.170 0.000 0.000 0.289 182 I C -1.015 174.909 176.117 -0.320 0.000 1.001 182 I CA -0.521 60.598 61.300 -0.303 0.000 1.193 182 I CB 0.712 38.582 38.000 -0.216 0.000 1.345 182 I HN 0.632 nan 8.210 nan 0.000 0.461 183 H N 4.906 124.008 119.070 0.055 0.000 2.609 183 H HA 0.285 4.841 4.556 0.000 0.000 0.344 183 H C 0.078 175.462 175.328 0.093 0.000 1.040 183 H CA -0.860 55.239 56.048 0.084 0.000 1.216 183 H CB 1.148 30.947 29.762 0.061 0.000 1.529 183 H HN 0.647 nan 8.280 nan 0.000 0.519 184 N N 2.910 121.762 118.700 0.253 0.000 2.725 184 N HA -0.260 4.480 4.740 0.000 0.000 0.251 184 N C 0.816 176.435 175.510 0.182 0.000 1.031 184 N CA 0.521 53.693 53.050 0.204 0.000 0.720 184 N CB -0.670 37.906 38.487 0.149 0.000 0.930 184 N HN 1.242 nan 8.380 nan 0.000 0.543 185 G N -0.281 108.637 108.800 0.198 0.000 2.168 185 G HA2 -0.341 3.619 3.960 0.000 0.000 0.263 185 G HA3 -0.341 3.619 3.960 0.000 0.000 0.263 185 G C -0.087 174.850 174.900 0.062 0.000 0.977 185 G CA 1.142 46.338 45.100 0.160 0.000 0.659 185 G HN 0.692 nan 8.290 nan 0.000 0.533 186 K N -0.275 120.156 120.400 0.051 0.000 2.340 186 K HA 0.797 5.117 4.320 0.000 0.000 0.244 186 K C -0.851 175.727 176.600 -0.037 0.000 0.973 186 K CA -1.160 55.138 56.287 0.018 0.000 0.828 186 K CB 1.365 33.896 32.500 0.051 0.000 1.226 186 K HN 0.124 nan 8.250 nan 0.000 0.437 187 I N 1.959 122.480 120.570 -0.082 0.000 2.436 187 I HA 0.138 4.308 4.170 0.000 0.000 0.289 187 I C -0.998 175.018 176.117 -0.169 0.000 1.010 187 I CA -0.802 60.370 61.300 -0.213 0.000 1.098 187 I CB 1.958 39.724 38.000 -0.391 0.000 1.266 187 I HN 0.570 nan 8.210 nan 0.000 0.434 188 D N 5.937 126.251 120.400 -0.143 0.000 2.428 188 D HA 0.218 4.858 4.640 0.000 0.000 0.221 188 D C -1.214 175.040 176.300 -0.076 0.000 1.123 188 D CA -0.038 53.944 54.000 -0.031 0.000 0.869 188 D CB 0.339 41.188 40.800 0.081 0.000 1.032 188 D HN 0.123 nan 8.370 nan 0.000 0.506 189 Y N 1.895 122.212 120.300 0.028 0.000 2.313 189 Y HA 0.283 4.834 4.550 0.000 0.000 0.332 189 Y C 1.204 177.120 175.900 0.026 0.000 1.071 189 Y CA -0.087 58.017 58.100 0.008 0.000 1.169 189 Y CB 1.744 40.199 38.460 -0.009 0.000 1.192 189 Y HN 0.383 nan 8.280 nan 0.000 0.487 190 Q N 3.000 122.925 119.800 0.208 0.000 2.093 190 Q HA 0.312 4.653 4.340 0.000 0.000 0.217 190 Q C -0.375 175.690 176.000 0.108 0.000 0.785 190 Q CA -0.089 55.797 55.803 0.139 0.000 1.038 190 Q CB 1.307 30.119 28.738 0.122 0.000 1.190 190 Q HN 0.523 nan 8.270 nan 0.000 0.468 191 R N -0.165 120.403 120.500 0.114 0.000 2.680 191 R HA 0.550 4.891 4.340 0.000 0.000 0.269 191 R C -1.097 175.211 176.300 0.013 0.000 1.026 191 R CA -0.422 55.713 56.100 0.058 0.000 0.889 191 R CB 1.933 32.269 30.300 0.060 0.000 1.241 191 R HN -0.108 nan 8.270 nan 0.000 0.463 192 T N 1.683 116.221 114.554 -0.026 0.000 2.933 192 T HA 0.547 4.897 4.350 0.000 0.000 0.305 192 T C -2.649 172.013 174.700 -0.063 0.000 1.092 192 T CA -1.503 60.555 62.100 -0.069 0.000 1.008 192 T CB 1.571 70.390 68.868 -0.082 0.000 1.102 192 T HN 0.257 nan 8.240 nan 0.000 0.469 193 P HA 0.365 nan 4.420 nan 0.000 0.271 193 P C 0.136 177.413 177.300 -0.039 0.000 1.216 193 P CA -0.321 62.727 63.100 -0.088 0.000 0.771 193 P CB 0.713 32.339 31.700 -0.123 0.000 0.864 194 A N 3.934 126.708 122.820 -0.076 0.000 1.861 194 A HA -0.014 4.306 4.320 0.000 0.000 0.212 194 A C 1.003 178.568 177.584 -0.033 0.000 1.199 194 A CA 0.532 52.533 52.037 -0.059 0.000 0.613 194 A CB -0.449 18.490 19.000 -0.102 0.000 0.846 194 A HN 0.406 nan 8.150 nan 0.000 0.446 195 R N 1.393 121.860 120.500 -0.054 0.000 2.587 195 R HA -0.007 4.333 4.340 0.000 0.000 0.268 195 R C -0.268 176.054 176.300 0.037 0.000 0.978 195 R CA 0.480 56.556 56.100 -0.040 0.000 1.097 195 R CB -0.116 30.178 30.300 -0.009 0.000 0.917 195 R HN 0.454 nan 8.270 nan 0.000 0.414 196 K N 2.610 122.962 120.400 -0.081 0.000 2.382 196 K HA 0.029 4.349 4.320 0.000 0.000 0.275 196 K C 0.172 176.873 176.600 0.169 0.000 1.009 196 K CA 0.323 56.582 56.287 -0.048 0.000 0.970 196 K CB 0.350 32.764 32.500 -0.143 0.000 0.934 196 K HN 0.712 nan 8.250 nan 0.000 0.479 197 H N -1.408 117.707 119.070 0.075 0.000 2.942 197 H HA 0.350 4.906 4.556 0.000 0.000 0.316 197 H C 0.291 175.621 175.328 0.003 0.000 1.323 197 H CA -0.440 55.644 56.048 0.060 0.000 1.144 197 H CB 0.405 30.183 29.762 0.027 0.000 1.866 197 H HN 0.687 nan 8.280 nan 0.000 0.545 198 T N -1.902 112.716 114.554 0.106 0.000 4.020 198 T HA -0.379 3.971 4.350 0.000 0.000 0.128 198 T C 1.633 176.286 174.700 -0.078 0.000 1.679 198 T CA 2.172 64.276 62.100 0.008 0.000 0.878 198 T CB -2.062 66.857 68.868 0.086 0.000 1.020 198 T HN 0.901 nan 8.240 nan 0.000 0.391 199 S N 1.875 117.526 115.700 -0.082 0.000 2.434 199 S HA -0.184 4.286 4.470 0.000 0.000 0.243 199 S C 1.346 175.875 174.600 -0.118 0.000 1.045 199 S CA 1.979 60.122 58.200 -0.094 0.000 1.019 199 S CB -0.734 62.414 63.200 -0.086 0.000 0.811 199 S HN 0.757 nan 8.310 nan 0.000 0.485 200 D N 0.728 121.038 120.400 -0.151 0.000 2.339 200 D HA 0.099 4.739 4.640 0.000 0.000 0.217 200 D C 0.935 177.198 176.300 -0.062 0.000 1.050 200 D CA 0.321 54.247 54.000 -0.124 0.000 0.856 200 D CB 0.096 40.794 40.800 -0.170 0.000 0.922 200 D HN 0.553 nan 8.370 nan 0.000 0.518 201 T N -2.171 112.314 114.554 -0.115 0.000 2.922 201 T HA 0.379 4.729 4.350 0.000 0.000 0.285 201 T C -2.074 172.332 174.700 -0.491 0.000 1.005 201 T CA -1.714 60.201 62.100 -0.308 0.000 1.061 201 T CB 2.310 70.948 68.868 -0.382 0.000 1.007 201 T HN -0.282 nan 8.240 nan 0.000 0.502 202 P HA 0.187 nan 4.420 nan 0.000 0.245 202 P C -0.410 176.506 177.300 -0.641 0.000 1.212 202 P CA -0.016 62.690 63.100 -0.657 0.000 0.774 202 P CB -0.232 31.070 31.700 -0.664 0.000 0.999 203 F N 0.866 120.673 119.950 -0.237 0.000 2.427 203 F HA 0.470 4.997 4.527 -0.000 0.000 0.352 203 F C 0.767 176.463 175.800 -0.174 0.000 1.100 203 F CA -0.907 56.964 58.000 -0.216 0.000 1.191 203 F CB 0.245 39.071 39.000 -0.290 0.000 1.128 203 F HN -0.229 nan 8.300 nan 0.000 0.533 204 D N 1.592 122.018 120.400 0.044 0.000 2.855 204 D HA 0.377 5.017 4.640 0.000 0.000 0.241 204 D C -0.177 176.136 176.300 0.021 0.000 1.277 204 D CA -0.504 53.494 54.000 -0.003 0.000 0.918 204 D CB 1.887 42.674 40.800 -0.021 0.000 1.462 204 D HN 0.308 nan 8.370 nan 0.000 0.559 205 V N 1.713 121.639 119.914 0.019 0.000 3.319 205 V HA 0.200 4.320 4.120 0.000 0.000 0.317 205 V C 1.555 177.678 176.094 0.049 0.000 1.411 205 V CA 0.689 63.023 62.300 0.057 0.000 1.112 205 V CB -0.198 31.700 31.823 0.125 0.000 1.031 205 V HN 0.478 nan 8.190 nan 0.000 0.448 206 S N 1.534 117.249 115.700 0.025 0.000 2.383 206 S HA -0.170 4.301 4.470 0.000 0.000 0.229 206 S C 1.665 176.278 174.600 0.021 0.000 1.030 206 S CA 1.634 59.846 58.200 0.020 0.000 1.002 206 S CB -0.539 62.665 63.200 0.007 0.000 0.829 206 S HN 0.726 nan 8.310 nan 0.000 0.467 207 K N 0.465 120.877 120.400 0.020 0.000 2.374 207 K HA 0.378 4.698 4.320 0.000 0.000 0.196 207 K C -0.313 176.301 176.600 0.022 0.000 1.023 207 K CA -0.143 56.154 56.287 0.018 0.000 1.103 207 K CB 0.085 32.593 32.500 0.013 0.000 0.848 207 K HN 0.363 nan 8.250 nan 0.000 0.528 208 L N 0.767 122.010 121.223 0.033 0.000 2.312 208 L HA 0.195 4.535 4.340 0.000 0.000 0.281 208 L C 0.658 177.548 176.870 0.032 0.000 1.070 208 L CA -0.158 54.704 54.840 0.036 0.000 0.805 208 L CB 1.264 43.356 42.059 0.054 0.000 1.174 208 L HN 0.104 nan 8.230 nan 0.000 0.434 209 N N 0.523 119.234 118.700 0.019 0.000 2.294 209 N HA 0.038 4.778 4.740 0.000 0.000 0.186 209 N C -0.477 175.033 175.510 -0.001 0.000 1.107 209 N CA -0.099 52.956 53.050 0.009 0.000 0.884 209 N CB 0.862 39.350 38.487 0.002 0.000 1.030 209 N HN 0.701 nan 8.380 nan 0.000 0.482 210 E N -0.069 120.130 120.200 -0.001 0.000 2.433 210 E HA 0.364 4.714 4.350 0.000 0.000 0.278 210 E C -1.678 174.918 176.600 -0.006 0.000 0.976 210 E CA -0.825 55.564 56.400 -0.019 0.000 0.793 210 E CB 1.412 31.091 29.700 -0.034 0.000 1.311 210 E HN -0.234 nan 8.360 nan 0.000 0.460 211 L N 1.126 122.336 121.223 -0.022 0.000 2.323 211 L HA 0.574 4.914 4.340 0.000 0.000 0.265 211 L C -2.336 174.510 176.870 -0.041 0.000 1.012 211 L CA -2.412 52.426 54.840 -0.003 0.000 0.820 211 L CB 0.718 42.792 42.059 0.026 0.000 1.334 211 L HN 0.589 nan 8.230 nan 0.000 0.427 212 P HA 0.100 nan 4.420 nan 0.000 0.269 212 P C -0.971 176.260 177.300 -0.115 0.000 1.217 212 P CA -0.122 62.940 63.100 -0.063 0.000 0.783 212 P CB 0.321 32.007 31.700 -0.023 0.000 0.898 213 K N 1.076 121.338 120.400 -0.230 0.000 2.285 213 K HA 0.429 4.749 4.320 0.000 0.000 0.286 213 K C -0.885 175.554 176.600 -0.267 0.000 1.072 213 K CA -0.516 55.496 56.287 -0.458 0.000 0.913 213 K CB 0.716 32.592 32.500 -1.041 0.000 1.067 213 K HN 0.156 nan 8.250 nan 0.000 0.479 214 V N 1.889 121.802 119.914 -0.003 0.000 2.638 214 V HA 0.534 4.655 4.120 0.000 0.000 0.306 214 V C 0.210 176.499 176.094 0.324 0.000 1.052 214 V CA -0.914 61.516 62.300 0.215 0.000 0.885 214 V CB 1.982 33.889 31.823 0.141 0.000 0.999 214 V HN 0.952 nan 8.190 nan 0.000 0.424 215 G N 3.590 112.585 108.800 0.325 0.000 2.600 215 G HA2 0.866 4.826 3.960 0.000 0.000 0.303 215 G HA3 0.866 4.826 3.960 0.000 0.000 0.303 215 G C -1.275 173.672 174.900 0.079 0.000 1.253 215 G CA -0.731 44.461 45.100 0.153 0.000 0.974 215 G HN 0.582 nan 8.290 nan 0.000 0.483 216 I N 0.398 120.998 120.570 0.049 0.000 2.545 216 I HA 0.464 4.634 4.170 0.000 0.000 0.292 216 I C -0.235 175.912 176.117 0.050 0.000 1.040 216 I CA -1.144 60.190 61.300 0.057 0.000 1.068 216 I CB 2.106 40.158 38.000 0.086 0.000 1.251 216 I HN 0.379 nan 8.210 nan 0.000 0.424 217 V N 2.425 122.373 119.914 0.057 0.000 2.815 217 V HA 0.525 4.645 4.120 0.000 0.000 0.314 217 V C -1.239 174.959 176.094 0.174 0.000 1.064 217 V CA -0.868 61.487 62.300 0.093 0.000 0.952 217 V CB 1.990 33.839 31.823 0.043 0.000 1.020 217 V HN 0.596 nan 8.190 nan 0.000 0.439 218 Y N 2.280 122.629 120.300 0.081 0.000 2.387 218 Y HA 0.533 5.084 4.550 0.000 0.000 0.330 218 Y C 0.384 176.411 175.900 0.211 0.000 1.133 218 Y CA -0.639 57.540 58.100 0.131 0.000 1.152 218 Y CB 1.699 40.235 38.460 0.127 0.000 1.215 218 Y HN 0.794 nan 8.280 nan 0.000 0.466 219 N N 4.418 123.051 118.700 -0.112 0.000 2.361 219 N HA 0.400 5.140 4.740 0.000 0.000 0.302 219 N C -1.786 173.727 175.510 0.005 0.000 1.074 219 N CA -0.287 52.713 53.050 -0.083 0.000 0.850 219 N CB 2.354 40.767 38.487 -0.124 0.000 1.228 219 N HN 0.635 nan 8.380 nan 0.000 0.491 220 Y N -2.023 118.209 120.300 -0.113 0.000 2.814 220 Y HA 0.525 5.075 4.550 0.000 0.000 0.348 220 Y C -1.074 174.737 175.900 -0.148 0.000 1.245 220 Y CA -1.539 56.510 58.100 -0.085 0.000 1.086 220 Y CB 0.054 38.519 38.460 0.008 0.000 1.373 220 Y HN 0.468 nan 8.280 nan 0.000 0.451 221 A N 1.534 124.353 122.820 -0.002 0.000 2.540 221 A HA 0.268 4.588 4.320 0.000 0.000 0.239 221 A C 0.656 177.998 177.584 -0.403 0.000 1.061 221 A CA 0.802 52.755 52.037 -0.139 0.000 0.758 221 A CB -0.991 18.019 19.000 0.017 0.000 0.991 221 A HN 1.190 nan 8.150 nan 0.000 0.502 222 N N -1.069 117.190 118.700 -0.734 0.000 2.725 222 N HA -0.168 4.572 4.740 0.000 0.000 0.249 222 N C 0.156 175.113 175.510 -0.921 0.000 1.103 222 N CA 0.487 53.098 53.050 -0.731 0.000 0.707 222 N CB -1.120 37.243 38.487 -0.206 0.000 1.043 222 N HN 1.258 nan 8.380 nan 0.000 0.553 223 A N 0.062 121.935 122.820 -1.578 0.000 2.498 223 A HA 0.403 4.723 4.320 0.000 0.000 0.239 223 A C 0.734 178.024 177.584 -0.489 0.000 1.068 223 A CA 0.529 51.808 52.037 -1.263 0.000 0.766 223 A CB 0.659 18.828 19.000 -1.385 0.000 1.003 223 A HN 0.430 nan 8.150 nan 0.000 0.497 224 S N 0.198 115.784 115.700 -0.191 0.000 2.580 224 S HA 0.246 4.716 4.470 0.000 0.000 0.274 224 S C 0.773 175.377 174.600 0.006 0.000 1.329 224 S CA 0.031 58.214 58.200 -0.029 0.000 1.036 224 S CB 0.453 63.674 63.200 0.035 0.000 0.919 224 S HN 0.725 nan 8.310 nan 0.000 0.515 225 D N 3.663 124.085 120.400 0.037 0.000 2.339 225 D HA -0.012 4.628 4.640 0.000 0.000 0.217 225 D C 1.599 177.914 176.300 0.026 0.000 1.050 225 D CA -0.041 53.982 54.000 0.039 0.000 0.856 225 D CB -0.168 40.663 40.800 0.052 0.000 0.922 225 D HN 0.356 nan 8.370 nan 0.000 0.518 226 L N 1.053 122.290 121.223 0.024 0.000 1.990 226 L HA -0.055 4.285 4.340 0.000 0.000 0.213 226 L C -0.370 176.501 176.870 0.002 0.000 1.072 226 L CA 1.762 56.610 54.840 0.014 0.000 0.755 226 L CB -2.102 39.967 42.059 0.016 0.000 0.889 226 L HN 0.082 nan 8.230 nan 0.000 0.432 227 P HA -0.161 nan 4.420 nan 0.000 0.216 227 P C 1.568 178.849 177.300 -0.033 0.000 1.153 227 P CA 1.972 65.066 63.100 -0.010 0.000 0.858 227 P CB -0.036 31.677 31.700 0.022 0.000 0.789 228 A N -0.092 122.720 122.820 -0.014 0.000 1.873 228 A HA -0.188 4.133 4.320 0.000 0.000 0.215 228 A C 2.102 179.670 177.584 -0.027 0.000 1.186 228 A CA 1.594 53.616 52.037 -0.025 0.000 0.616 228 A CB -1.016 17.980 19.000 -0.007 0.000 0.823 228 A HN 0.104 nan 8.150 nan 0.000 0.442 229 K N -0.142 120.253 120.400 -0.008 0.000 2.103 229 K HA -0.124 4.196 4.320 0.000 0.000 0.207 229 K C 2.243 178.831 176.600 -0.019 0.000 1.048 229 K CA 1.164 57.450 56.287 -0.002 0.000 0.930 229 K CB -0.345 32.161 32.500 0.009 0.000 0.716 229 K HN 0.452 nan 8.250 nan 0.000 0.444 230 A N 1.351 124.148 122.820 -0.038 0.000 1.933 230 A HA -0.121 4.199 4.320 0.000 0.000 0.218 230 A C 2.100 179.621 177.584 -0.105 0.000 1.175 230 A CA 1.225 53.229 52.037 -0.056 0.000 0.628 230 A CB -0.525 18.440 19.000 -0.059 0.000 0.814 230 A HN 0.159 nan 8.150 nan 0.000 0.444 231 L N -0.799 120.320 121.223 -0.175 0.000 2.156 231 L HA -0.105 4.235 4.340 0.000 0.000 0.208 231 L C 2.453 179.263 176.870 -0.100 0.000 1.095 231 L CA 0.597 55.237 54.840 -0.333 0.000 0.770 231 L CB -0.427 41.362 42.059 -0.451 0.000 0.914 231 L HN 0.227 nan 8.230 nan 0.000 0.439 232 V N -0.235 119.663 119.914 -0.028 0.000 2.270 232 V HA -0.269 3.851 4.120 0.000 0.000 0.245 232 V C 1.980 178.103 176.094 0.048 0.000 1.043 232 V CA 1.858 64.180 62.300 0.035 0.000 1.014 232 V CB -0.460 31.383 31.823 0.034 0.000 0.645 232 V HN 0.416 nan 8.190 nan 0.000 0.447 233 D N 0.556 120.972 120.400 0.027 0.000 2.265 233 D HA -0.106 4.534 4.640 0.000 0.000 0.208 233 D C 1.727 178.059 176.300 0.052 0.000 0.977 233 D CA 1.484 55.504 54.000 0.033 0.000 0.871 233 D CB -0.124 40.688 40.800 0.019 0.000 0.925 233 D HN 0.496 nan 8.370 nan 0.000 0.485 234 A N -0.413 122.453 122.820 0.076 0.000 2.345 234 A HA 0.478 4.798 4.320 0.000 0.000 0.225 234 A C 1.424 179.116 177.584 0.180 0.000 1.243 234 A CA 0.541 52.654 52.037 0.127 0.000 0.875 234 A CB -0.102 18.995 19.000 0.161 0.000 0.929 234 A HN 0.148 nan 8.150 nan 0.000 0.502 235 G N -0.783 108.110 108.800 0.156 0.000 2.324 235 G HA2 -0.276 3.684 3.960 0.000 0.000 0.292 235 G HA3 -0.276 3.684 3.960 0.000 0.000 0.292 235 G C -0.263 174.747 174.900 0.184 0.000 1.079 235 G CA -0.034 45.147 45.100 0.136 0.000 1.026 235 G HN 0.345 nan 8.290 nan 0.000 0.506 236 Y N 0.693 121.004 120.300 0.019 0.000 2.425 236 Y HA 0.173 4.724 4.550 0.001 0.000 0.331 236 Y C 1.839 177.754 175.900 0.026 0.000 1.157 236 Y CA -0.309 57.803 58.100 0.020 0.000 1.372 236 Y CB 0.667 39.138 38.460 0.018 0.000 1.253 236 Y HN 0.317 nan 8.280 nan 0.000 0.536 237 D N 1.793 122.214 120.400 0.036 0.000 2.144 237 D HA -0.030 4.610 4.640 0.000 0.000 0.199 237 D C 0.809 177.164 176.300 0.092 0.000 0.984 237 D CA 1.414 55.441 54.000 0.046 0.000 0.834 237 D CB 0.271 41.067 40.800 -0.007 0.000 0.955 237 D HN 0.652 nan 8.370 nan 0.000 0.465 238 G N -0.432 108.447 108.800 0.132 0.000 2.704 238 G HA2 0.604 4.564 3.960 0.000 0.000 0.293 238 G HA3 0.604 4.564 3.960 0.000 0.000 0.293 238 G C -1.468 173.526 174.900 0.157 0.000 1.421 238 G CA -0.614 44.563 45.100 0.129 0.000 0.870 238 G HN 0.008 nan 8.290 nan 0.000 0.492 239 I N 0.656 121.281 120.570 0.091 0.000 2.534 239 I HA 0.344 4.514 4.170 0.000 0.000 0.288 239 I C -0.564 175.558 176.117 0.008 0.000 1.077 239 I CA -1.023 60.310 61.300 0.056 0.000 1.051 239 I CB 2.507 40.515 38.000 0.013 0.000 1.234 239 I HN 0.171 nan 8.210 nan 0.000 0.425 240 V N 4.401 124.330 119.914 0.025 0.000 2.439 240 V HA 0.316 4.436 4.120 0.000 0.000 0.282 240 V C 0.283 176.357 176.094 -0.033 0.000 1.039 240 V CA -0.414 61.885 62.300 -0.000 0.000 0.913 240 V CB 1.708 33.570 31.823 0.065 0.000 0.983 240 V HN 0.783 nan 8.190 nan 0.000 0.460 241 S N 4.137 119.778 115.700 -0.099 0.000 2.457 241 S HA 0.651 5.121 4.470 0.000 0.000 0.289 241 S C 0.116 174.673 174.600 -0.072 0.000 1.163 241 S CA -0.332 57.803 58.200 -0.108 0.000 1.078 241 S CB 1.006 64.075 63.200 -0.217 0.000 0.987 241 S HN 1.087 nan 8.310 nan 0.000 0.482 242 A N 4.868 127.668 122.820 -0.034 0.000 2.506 242 A HA 0.629 4.950 4.320 0.000 0.000 0.320 242 A C 0.832 178.313 177.584 -0.173 0.000 1.424 242 A CA -0.301 51.701 52.037 -0.058 0.000 1.044 242 A CB -0.581 18.445 19.000 0.043 0.000 1.140 242 A HN 1.024 nan 8.150 nan 0.000 0.538 243 G N 0.598 109.312 108.800 -0.144 0.000 2.588 243 G HA2 0.510 4.470 3.960 0.000 0.000 0.281 243 G HA3 0.510 4.470 3.960 0.000 0.000 0.281 243 G C 0.145 174.954 174.900 -0.152 0.000 1.236 243 G CA 0.160 45.172 45.100 -0.147 0.000 0.969 243 G HN 1.433 nan 8.290 nan 0.000 0.504 244 V N -1.548 118.303 119.914 -0.105 0.000 2.612 244 V HA 0.850 4.971 4.120 0.000 0.000 0.301 244 V C 1.167 177.236 176.094 -0.042 0.000 1.046 244 V CA 0.186 62.440 62.300 -0.076 0.000 0.946 244 V CB 0.349 32.146 31.823 -0.044 0.000 1.003 244 V HN 2.192 nan 8.190 nan 0.000 0.459 245 G N 2.922 111.704 108.800 -0.029 0.000 2.594 245 G HA2 -0.366 3.595 3.960 0.000 0.000 0.297 245 G HA3 -0.366 3.595 3.960 0.000 0.000 0.297 245 G C 0.379 175.269 174.900 -0.017 0.000 1.273 245 G CA 0.663 45.755 45.100 -0.014 0.000 0.974 245 G HN 1.406 nan 8.290 nan 0.000 0.552 246 N N 2.675 121.371 118.700 -0.007 0.000 3.193 246 N HA 0.394 5.134 4.740 0.000 0.000 0.312 246 N C 1.442 176.943 175.510 -0.016 0.000 1.261 246 N CA 1.598 54.645 53.050 -0.005 0.000 1.208 246 N CB -1.074 37.417 38.487 0.007 0.000 1.471 246 N HN 2.043 nan 8.380 nan 0.000 0.548 247 G N 0.888 109.666 108.800 -0.037 0.000 2.160 247 G HA2 -0.303 3.657 3.960 0.000 0.000 0.251 247 G HA3 -0.303 3.657 3.960 0.000 0.000 0.251 247 G C 0.295 175.147 174.900 -0.079 0.000 1.008 247 G CA -0.144 44.916 45.100 -0.066 0.000 0.724 247 G HN 0.578 nan 8.290 nan 0.000 0.514 248 N N -0.615 118.057 118.700 -0.046 0.000 2.399 248 N HA 0.597 5.337 4.740 0.000 0.000 0.250 248 N C 0.175 175.655 175.510 -0.049 0.000 1.272 248 N CA 0.256 53.293 53.050 -0.022 0.000 0.928 248 N CB 0.591 39.087 38.487 0.016 0.000 1.158 248 N HN 0.261 nan 8.380 nan 0.000 0.463 249 L N 1.500 122.718 121.223 -0.008 0.000 2.388 249 L HA 0.339 4.680 4.340 0.000 0.000 0.264 249 L C -0.426 176.504 176.870 0.100 0.000 0.998 249 L CA -0.841 53.997 54.840 -0.003 0.000 0.817 249 L CB 1.063 43.060 42.059 -0.104 0.000 1.338 249 L HN 0.405 nan 8.230 nan 0.000 0.414 250 Y N 1.657 121.928 120.300 -0.049 0.000 2.497 250 Y HA 0.026 4.576 4.550 0.000 0.000 0.334 250 Y C 1.582 177.488 175.900 0.010 0.000 1.199 250 Y CA 0.154 58.224 58.100 -0.051 0.000 1.425 250 Y CB 0.829 39.200 38.460 -0.148 0.000 1.291 250 Y HN 0.705 nan 8.280 nan 0.000 0.562 251 K N 1.723 121.754 120.400 -0.614 0.000 2.049 251 K HA -0.319 4.001 4.320 0.000 0.000 0.219 251 K C 2.026 178.501 176.600 -0.210 0.000 1.056 251 K CA 2.884 58.899 56.287 -0.453 0.000 0.946 251 K CB -0.428 31.671 32.500 -0.668 0.000 0.723 251 K HN 0.860 nan 8.250 nan 0.000 0.453 252 S N -0.326 115.267 115.700 -0.179 0.000 2.402 252 S HA -0.085 4.386 4.470 0.000 0.000 0.229 252 S C 2.037 176.687 174.600 0.082 0.000 1.021 252 S CA 1.266 59.479 58.200 0.021 0.000 0.974 252 S CB -0.356 62.913 63.200 0.115 0.000 0.800 252 S HN 0.182 nan 8.310 nan 0.000 0.484 253 V N 1.010 120.999 119.914 0.125 0.000 2.358 253 V HA -0.059 4.061 4.120 0.000 0.000 0.246 253 V C 2.159 178.305 176.094 0.088 0.000 1.047 253 V CA 1.726 64.075 62.300 0.082 0.000 1.035 253 V CB -1.095 30.759 31.823 0.053 0.000 0.658 253 V HN 0.475 nan 8.190 nan 0.000 0.452 254 F N 1.850 121.756 119.950 -0.073 0.000 2.069 254 F HA -0.187 4.340 4.527 0.000 0.000 0.298 254 F C 2.229 178.003 175.800 -0.043 0.000 1.113 254 F CA 1.860 59.808 58.000 -0.086 0.000 1.214 254 F CB -0.690 38.239 39.000 -0.119 0.000 0.978 254 F HN 0.227 nan 8.300 nan 0.000 0.474 255 D N -0.523 120.032 120.400 0.258 0.000 2.104 255 D HA -0.172 4.468 4.640 0.000 0.000 0.194 255 D C 2.285 178.672 176.300 0.144 0.000 0.994 255 D CA 2.208 56.294 54.000 0.144 0.000 0.830 255 D CB -0.761 40.060 40.800 0.035 0.000 0.959 255 D HN 0.277 nan 8.370 nan 0.000 0.452 256 T N 0.995 115.614 114.554 0.108 0.000 2.746 256 T HA -0.109 4.241 4.350 0.000 0.000 0.267 256 T C 1.858 176.618 174.700 0.101 0.000 1.039 256 T CA 0.443 62.593 62.100 0.084 0.000 1.142 256 T CB -0.156 68.744 68.868 0.054 0.000 0.866 256 T HN -0.007 nan 8.240 nan 0.000 0.444 257 L N 1.000 122.281 121.223 0.097 0.000 2.156 257 L HA 0.209 4.549 4.340 0.000 0.000 0.208 257 L C 2.697 179.739 176.870 0.286 0.000 1.095 257 L CA 1.103 55.997 54.840 0.091 0.000 0.770 257 L CB -1.374 40.611 42.059 -0.123 0.000 0.914 257 L HN 0.219 nan 8.230 nan 0.000 0.439 258 A N -0.697 122.336 122.820 0.355 0.000 1.865 258 A HA -0.262 4.058 4.320 0.000 0.000 0.217 258 A C 2.418 180.141 177.584 0.232 0.000 1.191 258 A CA 2.615 54.859 52.037 0.346 0.000 0.623 258 A CB -1.165 18.042 19.000 0.346 0.000 0.826 258 A HN 0.522 nan 8.150 nan 0.000 0.444 259 T N -2.005 112.656 114.554 0.179 0.000 2.746 259 T HA 0.027 4.377 4.350 0.000 0.000 0.267 259 T C 1.957 176.728 174.700 0.118 0.000 1.039 259 T CA 1.832 64.008 62.100 0.127 0.000 1.142 259 T CB -0.719 68.205 68.868 0.094 0.000 0.866 259 T HN 0.655 nan 8.240 nan 0.000 0.444 260 A N 1.887 124.782 122.820 0.125 0.000 1.978 260 A HA 0.272 4.592 4.320 0.000 0.000 0.220 260 A C 2.795 180.455 177.584 0.127 0.000 1.170 260 A CA 1.959 54.062 52.037 0.111 0.000 0.636 260 A CB -1.350 17.710 19.000 0.100 0.000 0.810 260 A HN 0.820 nan 8.150 nan 0.000 0.448 261 A N -0.282 122.643 122.820 0.175 0.000 1.968 261 A HA -0.087 4.233 4.320 0.000 0.000 0.217 261 A C 2.017 179.662 177.584 0.102 0.000 1.169 261 A CA 1.551 53.689 52.037 0.169 0.000 0.638 261 A CB -0.350 18.791 19.000 0.236 0.000 0.812 261 A HN 0.543 nan 8.150 nan 0.000 0.446 262 K N -0.219 120.236 120.400 0.092 0.000 2.283 262 K HA -0.077 4.243 4.320 0.000 0.000 0.202 262 K C 1.203 177.836 176.600 0.055 0.000 1.048 262 K CA 1.500 57.824 56.287 0.062 0.000 0.948 262 K CB -0.180 32.356 32.500 0.061 0.000 0.742 262 K HN 0.671 nan 8.250 nan 0.000 0.458 263 T N -3.446 111.146 114.554 0.064 0.000 3.214 263 T HA 0.341 4.691 4.350 0.000 0.000 0.264 263 T C 1.050 175.783 174.700 0.056 0.000 1.012 263 T CA 0.113 62.246 62.100 0.055 0.000 0.901 263 T CB 0.840 69.740 68.868 0.054 0.000 1.070 263 T HN 0.288 nan 8.240 nan 0.000 0.561 264 G N 0.849 109.686 108.800 0.061 0.000 2.218 264 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 264 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 264 G C 0.196 175.138 174.900 0.071 0.000 0.994 264 G CA -0.179 44.957 45.100 0.060 0.000 0.637 264 G HN 0.659 nan 8.290 nan 0.000 0.505 265 T N 2.134 116.738 114.554 0.084 0.000 2.834 265 T HA 0.563 4.913 4.350 0.000 0.000 0.298 265 T C 0.712 175.474 174.700 0.102 0.000 0.966 265 T CA 0.636 62.792 62.100 0.094 0.000 1.141 265 T CB 1.434 70.362 68.868 0.099 0.000 0.905 265 T HN 1.299 nan 8.240 nan 0.000 0.535 266 A N 3.703 126.579 122.820 0.094 0.000 2.409 266 A HA 0.526 4.846 4.320 0.000 0.000 0.267 266 A C -0.098 177.535 177.584 0.081 0.000 1.127 266 A CA -0.472 51.621 52.037 0.093 0.000 0.795 266 A CB 0.222 19.276 19.000 0.089 0.000 1.061 266 A HN 0.684 nan 8.150 nan 0.000 0.502 267 V N 4.363 124.329 119.914 0.086 0.000 2.407 267 V HA 0.328 4.448 4.120 0.000 0.000 0.291 267 V C -0.319 175.719 176.094 -0.094 0.000 1.018 267 V CA -0.482 61.816 62.300 -0.004 0.000 0.842 267 V CB 1.558 33.367 31.823 -0.023 0.000 0.996 267 V HN 0.643 nan 8.190 nan 0.000 0.426 268 V N 5.897 125.721 119.914 -0.151 0.000 2.394 268 V HA 0.468 4.588 4.120 0.000 0.000 0.282 268 V C 0.332 176.280 176.094 -0.244 0.000 1.031 268 V CA -0.788 61.380 62.300 -0.220 0.000 0.881 268 V CB 1.575 33.278 31.823 -0.200 0.000 0.982 268 V HN 0.767 nan 8.190 nan 0.000 0.451 269 R N 2.922 123.265 120.500 -0.262 0.000 2.196 269 R HA 0.506 4.846 4.340 0.000 0.000 0.340 269 R C 0.142 176.361 176.300 -0.135 0.000 1.043 269 R CA 0.018 55.972 56.100 -0.242 0.000 0.883 269 R CB 1.288 31.446 30.300 -0.238 0.000 1.078 269 R HN 0.754 nan 8.270 nan 0.000 0.462 270 S N 1.187 116.831 115.700 -0.094 0.000 2.694 270 S HA 0.582 5.053 4.470 0.000 0.000 0.286 270 S C -0.676 173.899 174.600 -0.043 0.000 1.080 270 S CA -0.522 57.660 58.200 -0.030 0.000 0.953 270 S CB 1.656 64.868 63.200 0.021 0.000 1.313 270 S HN 0.440 nan 8.310 nan 0.000 0.555 271 S N -1.197 114.491 115.700 -0.020 0.000 2.541 271 S HA 0.404 4.875 4.470 0.000 0.000 0.271 271 S C 0.221 174.802 174.600 -0.032 0.000 1.133 271 S CA -0.683 57.492 58.200 -0.042 0.000 0.876 271 S CB 1.195 64.380 63.200 -0.026 0.000 1.105 271 S HN 0.723 nan 8.310 nan 0.000 0.470 272 R N 1.736 122.184 120.500 -0.087 0.000 2.236 272 R HA 0.212 4.552 4.340 0.000 0.000 0.208 272 R C 0.314 176.622 176.300 0.013 0.000 1.036 272 R CA 0.340 56.413 56.100 -0.044 0.000 1.001 272 R CB -0.775 29.388 30.300 -0.227 0.000 0.896 272 R HN 0.309 nan 8.270 nan 0.000 0.464 273 V N 4.064 123.971 119.914 -0.011 0.000 2.599 273 V HA 0.019 4.139 4.120 0.000 0.000 0.300 273 V C -1.142 174.960 176.094 0.012 0.000 1.034 273 V CA -1.011 61.290 62.300 0.001 0.000 1.115 273 V CB 1.170 32.989 31.823 -0.008 0.000 0.934 273 V HN 0.240 nan 8.190 nan 0.000 0.485 274 P HA -0.005 nan 4.420 nan 0.000 0.223 274 P C 0.464 177.766 177.300 0.004 0.000 1.151 274 P CA 0.863 63.971 63.100 0.013 0.000 0.787 274 P CB 0.108 31.812 31.700 0.008 0.000 0.788 275 T N -4.527 110.025 114.554 -0.003 0.000 2.896 275 T HA 0.665 5.015 4.350 0.000 0.000 0.297 275 T C -0.074 174.617 174.700 -0.015 0.000 1.108 275 T CA -0.125 61.967 62.100 -0.013 0.000 1.004 275 T CB 2.114 70.967 68.868 -0.026 0.000 1.159 275 T HN 0.304 nan 8.240 nan 0.000 0.499 276 G N 0.080 108.865 108.800 -0.025 0.000 2.603 276 G HA2 0.468 4.429 3.960 0.000 0.000 0.686 276 G HA3 0.468 4.429 3.960 0.000 0.000 0.686 276 G C -0.339 174.564 174.900 0.005 0.000 1.286 276 G CA -0.294 44.793 45.100 -0.022 0.000 0.871 276 G HN 1.721 nan 8.290 nan 0.000 0.568 277 A N -0.296 122.533 122.820 0.016 0.000 2.303 277 A HA 0.844 5.164 4.320 0.000 0.000 0.317 277 A C 0.543 178.145 177.584 0.031 0.000 1.149 277 A CA 0.463 52.524 52.037 0.040 0.000 0.822 277 A CB 1.105 20.140 19.000 0.058 0.000 1.131 277 A HN 1.499 nan 8.150 nan 0.000 0.493 278 T N 2.587 117.162 114.554 0.035 0.000 2.747 278 T HA 0.453 4.803 4.350 0.000 0.000 0.301 278 T C 0.508 175.226 174.700 0.030 0.000 0.952 278 T CA 0.149 62.261 62.100 0.019 0.000 0.983 278 T CB -0.109 68.763 68.868 0.007 0.000 0.930 278 T HN 0.865 nan 8.240 nan 0.000 0.494 279 T N 1.795 116.367 114.554 0.030 0.000 2.907 279 T HA 0.403 4.753 4.350 0.000 0.000 0.284 279 T C 0.085 174.808 174.700 0.038 0.000 1.004 279 T CA -1.000 61.123 62.100 0.039 0.000 1.063 279 T CB 1.129 70.021 68.868 0.039 0.000 0.992 279 T HN 0.523 nan 8.240 nan 0.000 0.483 280 Q N 1.377 121.204 119.800 0.044 0.000 2.255 280 Q HA 0.012 4.352 4.340 0.000 0.000 0.280 280 Q C -0.136 175.894 176.000 0.050 0.000 1.068 280 Q CA 0.503 56.334 55.803 0.047 0.000 0.911 280 Q CB -0.149 28.619 28.738 0.050 0.000 1.157 280 Q HN 0.849 nan 8.270 nan 0.000 0.380 281 D N 1.527 121.963 120.400 0.060 0.000 3.079 281 D HA -0.301 4.339 4.640 0.000 0.000 0.214 281 D C 0.368 176.705 176.300 0.060 0.000 1.145 281 D CA 0.936 54.975 54.000 0.065 0.000 0.958 281 D CB -1.066 39.765 40.800 0.051 0.000 1.117 281 D HN 0.643 nan 8.370 nan 0.000 0.416 282 A N 0.532 123.385 122.820 0.054 0.000 1.835 282 A HA -0.106 4.214 4.320 0.000 0.000 0.213 282 A C 2.060 179.678 177.584 0.057 0.000 1.210 282 A CA 1.054 53.120 52.037 0.048 0.000 0.605 282 A CB 0.109 19.132 19.000 0.038 0.000 0.860 282 A HN 0.121 nan 8.150 nan 0.000 0.447 283 E N -1.005 119.232 120.200 0.061 0.000 2.364 283 E HA 0.217 4.568 4.350 0.000 0.000 0.196 283 E C -0.412 176.256 176.600 0.114 0.000 0.990 283 E CA 0.300 56.743 56.400 0.072 0.000 0.886 283 E CB 0.686 30.417 29.700 0.052 0.000 0.866 283 E HN 0.271 nan 8.360 nan 0.000 0.493 284 V N 1.663 121.654 119.914 0.127 0.000 2.823 284 V HA 0.137 4.258 4.120 0.000 0.000 0.312 284 V C -0.444 175.782 176.094 0.219 0.000 1.072 284 V CA -0.932 61.490 62.300 0.203 0.000 0.937 284 V CB 2.308 34.218 31.823 0.146 0.000 1.013 284 V HN -0.096 nan 8.190 nan 0.000 0.430 285 D N 2.511 123.101 120.400 0.318 0.000 2.545 285 D HA 0.078 4.718 4.640 0.000 0.000 0.227 285 D C 0.927 177.360 176.300 0.221 0.000 1.150 285 D CA 0.104 54.243 54.000 0.231 0.000 1.046 285 D CB 0.431 41.346 40.800 0.191 0.000 1.098 285 D HN 0.501 nan 8.370 nan 0.000 0.502 286 D N 1.786 122.281 120.400 0.158 0.000 2.182 286 D HA -0.176 4.464 4.640 0.000 0.000 0.201 286 D C 1.702 178.009 176.300 0.012 0.000 0.986 286 D CA 0.771 54.842 54.000 0.118 0.000 0.847 286 D CB 0.265 41.144 40.800 0.130 0.000 0.942 286 D HN 0.476 nan 8.370 nan 0.000 0.467 287 A N 1.272 124.089 122.820 -0.005 0.000 1.873 287 A HA -0.177 4.144 4.320 0.000 0.000 0.215 287 A C 2.123 179.633 177.584 -0.124 0.000 1.186 287 A CA 1.530 53.539 52.037 -0.046 0.000 0.616 287 A CB -0.450 18.531 19.000 -0.032 0.000 0.823 287 A HN 0.126 nan 8.150 nan 0.000 0.442 288 K N -1.900 118.387 120.400 -0.188 0.000 2.152 288 K HA -0.176 4.144 4.320 0.000 0.000 0.206 288 K C 0.913 177.166 176.600 -0.579 0.000 1.048 288 K CA 1.836 57.880 56.287 -0.405 0.000 0.933 288 K CB -0.225 31.933 32.500 -0.570 0.000 0.721 288 K HN 0.632 nan 8.250 nan 0.000 0.447 289 Y N -1.686 118.425 120.300 -0.315 0.000 2.453 289 Y HA 0.281 4.831 4.550 0.000 0.000 0.247 289 Y C 1.036 176.594 175.900 -0.569 0.000 1.124 289 Y CA 0.024 57.800 58.100 -0.540 0.000 1.243 289 Y CB 1.487 39.306 38.460 -1.069 0.000 1.213 289 Y HN 0.176 nan 8.280 nan 0.000 0.523 290 G N 0.289 108.951 108.800 -0.229 0.000 2.160 290 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 290 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 290 G C -0.300 174.623 174.900 0.038 0.000 1.022 290 G CA -0.322 44.726 45.100 -0.087 0.000 0.741 290 G HN 0.086 nan 8.290 nan 0.000 0.508 291 F N -0.506 119.466 119.950 0.037 0.000 2.371 291 F HA 0.677 5.204 4.527 0.000 0.000 0.329 291 F C 0.797 176.560 175.800 -0.062 0.000 1.107 291 F CA -1.860 56.118 58.000 -0.036 0.000 1.137 291 F CB 1.502 40.453 39.000 -0.081 0.000 1.214 291 F HN -0.026 nan 8.300 nan 0.000 0.536 292 V N 1.665 121.629 119.914 0.084 0.000 2.513 292 V HA 0.697 4.817 4.120 0.000 0.000 0.299 292 V C -0.044 175.945 176.094 -0.175 0.000 1.035 292 V CA -1.220 61.025 62.300 -0.091 0.000 0.889 292 V CB 1.341 33.011 31.823 -0.256 0.000 0.988 292 V HN 0.902 nan 8.190 nan 0.000 0.440 293 A N 2.889 125.631 122.820 -0.129 0.000 2.328 293 A HA 0.516 4.836 4.320 0.000 0.000 0.284 293 A C 1.195 178.701 177.584 -0.130 0.000 1.160 293 A CA 0.211 52.191 52.037 -0.095 0.000 0.818 293 A CB 0.694 19.690 19.000 -0.007 0.000 1.087 293 A HN 1.145 nan 8.150 nan 0.000 0.504 294 S N 2.468 118.123 115.700 -0.075 0.000 2.489 294 S HA 0.347 4.818 4.470 0.000 0.000 0.228 294 S C 1.354 176.115 174.600 0.269 0.000 0.995 294 S CA 0.833 59.105 58.200 0.121 0.000 0.934 294 S CB -0.845 62.450 63.200 0.159 0.000 0.771 294 S HN 2.564 nan 8.310 nan 0.000 0.522 295 G N 1.661 110.553 108.800 0.153 0.000 2.509 295 G HA2 -0.361 3.599 3.960 0.000 0.000 0.259 295 G HA3 -0.361 3.599 3.960 0.000 0.000 0.259 295 G C 0.759 175.732 174.900 0.121 0.000 1.169 295 G CA 0.939 46.127 45.100 0.147 0.000 0.953 295 G HN 1.083 nan 8.290 nan 0.000 0.563 296 T N -0.155 114.474 114.554 0.125 0.000 3.160 296 T HA 0.373 4.723 4.350 0.000 0.000 0.257 296 T C 1.364 176.105 174.700 0.068 0.000 1.147 296 T CA 0.967 63.126 62.100 0.098 0.000 1.064 296 T CB -0.220 68.735 68.868 0.144 0.000 0.949 296 T HN 0.617 nan 8.240 nan 0.000 0.526 297 L N 3.685 124.963 121.223 0.091 0.000 2.418 297 L HA 0.274 4.615 4.340 0.000 0.000 0.274 297 L C 0.631 177.551 176.870 0.084 0.000 1.135 297 L CA -0.760 54.120 54.840 0.067 0.000 0.870 297 L CB -0.007 42.139 42.059 0.145 0.000 1.154 297 L HN 0.383 nan 8.230 nan 0.000 0.462 298 N N 4.716 123.448 118.700 0.053 0.000 2.381 298 N HA 0.206 4.946 4.740 0.000 0.000 0.254 298 N C -2.189 173.380 175.510 0.098 0.000 1.264 298 N CA -1.728 51.361 53.050 0.066 0.000 0.942 298 N CB 0.064 38.582 38.487 0.052 0.000 1.190 298 N HN 0.124 nan 8.380 nan 0.000 0.495 299 P HA -0.206 nan 4.420 nan 0.000 0.215 299 P C 1.267 178.653 177.300 0.142 0.000 1.157 299 P CA 1.775 64.944 63.100 0.115 0.000 0.868 299 P CB -0.031 31.736 31.700 0.111 0.000 0.788 300 Q N -0.019 119.866 119.800 0.142 0.000 2.224 300 Q HA -0.119 4.221 4.340 0.000 0.000 0.203 300 Q C 1.565 177.691 176.000 0.210 0.000 0.970 300 Q CA 1.421 57.327 55.803 0.172 0.000 0.865 300 Q CB -0.727 28.108 28.738 0.161 0.000 0.922 300 Q HN 0.300 nan 8.270 nan 0.000 0.445 301 K N 0.744 121.250 120.400 0.175 0.000 2.137 301 K HA 0.146 4.466 4.320 0.000 0.000 0.202 301 K C 2.160 178.920 176.600 0.268 0.000 1.052 301 K CA 0.841 57.247 56.287 0.199 0.000 0.961 301 K CB -0.045 32.453 32.500 -0.003 0.000 0.741 301 K HN 0.250 nan 8.250 nan 0.000 0.452 302 A N 2.109 125.079 122.820 0.249 0.000 2.070 302 A HA -0.190 4.130 4.320 0.000 0.000 0.220 302 A C 2.124 179.919 177.584 0.352 0.000 1.159 302 A CA 1.395 53.656 52.037 0.372 0.000 0.656 302 A CB -0.458 18.756 19.000 0.355 0.000 0.800 302 A HN 0.285 nan 8.150 nan 0.000 0.453 303 R N -0.493 120.167 120.500 0.268 0.000 2.062 303 R HA -0.025 4.316 4.340 0.000 0.000 0.226 303 R C 1.748 178.189 176.300 0.235 0.000 1.125 303 R CA 1.529 57.773 56.100 0.239 0.000 0.966 303 R CB -0.504 29.924 30.300 0.212 0.000 0.861 303 R HN 0.192 nan 8.270 nan 0.000 0.433 304 V N 1.850 121.923 119.914 0.264 0.000 2.287 304 V HA -0.263 3.857 4.120 0.000 0.000 0.248 304 V C 2.373 178.471 176.094 0.006 0.000 1.053 304 V CA 1.833 64.258 62.300 0.208 0.000 1.027 304 V CB -0.645 31.277 31.823 0.164 0.000 0.646 304 V HN 0.383 nan 8.190 nan 0.000 0.447 305 L N -0.425 120.789 121.223 -0.015 0.000 2.083 305 L HA -0.110 4.231 4.340 0.000 0.000 0.209 305 L C 2.117 178.888 176.870 -0.164 0.000 1.083 305 L CA 1.851 56.531 54.840 -0.267 0.000 0.752 305 L CB -0.668 41.117 42.059 -0.457 0.000 0.899 305 L HN 0.318 nan 8.230 nan 0.000 0.433 306 L N -0.851 120.443 121.223 0.120 0.000 2.072 306 L HA -0.154 4.186 4.340 0.000 0.000 0.205 306 L C 2.471 179.390 176.870 0.082 0.000 1.079 306 L CA 1.556 56.530 54.840 0.223 0.000 0.752 306 L CB -0.632 41.617 42.059 0.317 0.000 0.906 306 L HN 0.378 nan 8.230 nan 0.000 0.436 307 Q N -0.919 118.921 119.800 0.067 0.000 2.077 307 Q HA -0.247 4.093 4.340 0.000 0.000 0.206 307 Q C 2.128 178.103 176.000 -0.042 0.000 0.989 307 Q CA 1.820 57.649 55.803 0.044 0.000 0.853 307 Q CB -0.275 28.528 28.738 0.108 0.000 0.907 307 Q HN 0.380 nan 8.270 nan 0.000 0.418 308 L N -0.043 121.065 121.223 -0.192 0.000 2.027 308 L HA -0.095 4.245 4.340 0.000 0.000 0.206 308 L C 2.310 178.935 176.870 -0.408 0.000 1.074 308 L CA 1.881 56.439 54.840 -0.470 0.000 0.745 308 L CB -1.441 39.978 42.059 -1.066 0.000 0.898 308 L HN 0.152 nan 8.230 nan 0.000 0.433 309 A N -0.896 121.752 122.820 -0.287 0.000 1.940 309 A HA -0.189 4.131 4.320 0.000 0.000 0.219 309 A C 2.266 179.889 177.584 0.065 0.000 1.176 309 A CA 1.425 53.461 52.037 -0.002 0.000 0.631 309 A CB -0.775 18.302 19.000 0.128 0.000 0.814 309 A HN 0.412 nan 8.150 nan 0.000 0.446 310 L N 0.230 121.476 121.223 0.037 0.000 2.549 310 L HA -0.100 4.240 4.340 0.000 0.000 0.229 310 L C 2.459 179.357 176.870 0.046 0.000 1.158 310 L CA 1.405 56.277 54.840 0.054 0.000 0.842 310 L CB -0.408 41.680 42.059 0.049 0.000 0.952 310 L HN 0.680 nan 8.230 nan 0.000 0.452 311 T N -5.114 109.466 114.554 0.044 0.000 3.100 311 T HA 0.011 4.361 4.350 0.000 0.000 0.253 311 T C 1.523 176.268 174.700 0.074 0.000 1.118 311 T CA 0.112 62.244 62.100 0.054 0.000 1.058 311 T CB 0.271 69.172 68.868 0.054 0.000 0.953 311 T HN 0.257 nan 8.240 nan 0.000 0.515 312 Q N 0.299 120.157 119.800 0.098 0.000 2.431 312 Q HA 0.304 4.644 4.340 0.000 0.000 0.244 312 Q C 0.919 176.965 176.000 0.077 0.000 0.880 312 Q CA 0.613 56.472 55.803 0.093 0.000 0.954 312 Q CB 1.093 29.910 28.738 0.132 0.000 1.105 312 Q HN 0.544 nan 8.270 nan 0.000 0.558 313 T N -0.901 113.704 114.554 0.085 0.000 2.711 313 T HA 0.381 4.731 4.350 0.000 0.000 0.302 313 T C -0.941 173.805 174.700 0.076 0.000 1.373 313 T CA -0.479 61.666 62.100 0.075 0.000 1.000 313 T CB 1.360 70.276 68.868 0.081 0.000 1.483 313 T HN -0.078 nan 8.240 nan 0.000 0.499 314 K N 0.311 120.751 120.400 0.068 0.000 2.517 314 K HA 0.173 4.493 4.320 0.000 0.000 0.210 314 K C -0.644 175.996 176.600 0.067 0.000 1.166 314 K CA -0.427 55.901 56.287 0.067 0.000 1.030 314 K CB 0.641 33.174 32.500 0.055 0.000 0.974 314 K HN 0.491 nan 8.250 nan 0.000 0.585 315 D N 2.937 123.377 120.400 0.066 0.000 2.346 315 D HA 0.058 4.698 4.640 0.000 0.000 0.260 315 D C -1.802 174.542 176.300 0.073 0.000 1.252 315 D CA -2.079 51.957 54.000 0.061 0.000 0.895 315 D CB 1.539 42.373 40.800 0.056 0.000 1.097 315 D HN -0.131 nan 8.370 nan 0.000 0.489 316 P HA -0.195 nan 4.420 nan 0.000 0.215 316 P C 1.299 178.642 177.300 0.072 0.000 1.157 316 P CA 1.224 64.367 63.100 0.070 0.000 0.874 316 P CB 0.268 32.004 31.700 0.059 0.000 0.790 317 Q N -0.429 119.407 119.800 0.060 0.000 2.135 317 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 317 Q C 2.147 178.198 176.000 0.084 0.000 0.981 317 Q CA 1.561 57.401 55.803 0.062 0.000 0.856 317 Q CB -0.882 27.883 28.738 0.045 0.000 0.902 317 Q HN 0.514 nan 8.270 nan 0.000 0.425 318 Q N -0.540 119.314 119.800 0.090 0.000 2.378 318 Q HA 0.057 4.397 4.340 0.000 0.000 0.205 318 Q C 1.952 178.050 176.000 0.163 0.000 0.954 318 Q CA 0.224 56.095 55.803 0.113 0.000 0.901 318 Q CB 0.206 29.002 28.738 0.096 0.000 0.981 318 Q HN 0.380 nan 8.270 nan 0.000 0.483 319 I N -0.225 120.446 120.570 0.167 0.000 2.333 319 I HA -0.232 3.938 4.170 0.000 0.000 0.246 319 I C 2.356 178.657 176.117 0.306 0.000 1.106 319 I CA 0.603 62.049 61.300 0.243 0.000 1.411 319 I CB -0.005 38.104 38.000 0.181 0.000 1.082 319 I HN 0.160 nan 8.210 nan 0.000 0.420 320 Q N 1.306 121.216 119.800 0.182 0.000 1.985 320 Q HA -0.291 4.049 4.340 0.000 0.000 0.207 320 Q C 2.143 178.283 176.000 0.234 0.000 0.996 320 Q CA 2.061 57.967 55.803 0.172 0.000 0.851 320 Q CB -0.434 28.361 28.738 0.096 0.000 0.921 320 Q HN 0.376 nan 8.270 nan 0.000 0.418 321 Q N -0.543 119.363 119.800 0.176 0.000 2.197 321 Q HA -0.216 4.124 4.340 0.000 0.000 0.211 321 Q C 2.140 178.274 176.000 0.224 0.000 0.993 321 Q CA 1.761 57.659 55.803 0.158 0.000 0.883 321 Q CB -0.327 28.485 28.738 0.124 0.000 0.916 321 Q HN 0.507 nan 8.270 nan 0.000 0.418 322 I N -0.662 120.093 120.570 0.308 0.000 2.394 322 I HA -0.232 3.938 4.170 0.000 0.000 0.251 322 I C 1.589 177.958 176.117 0.419 0.000 1.136 322 I CA 0.902 62.454 61.300 0.421 0.000 1.425 322 I CB -0.142 38.094 38.000 0.392 0.000 1.079 322 I HN 0.153 nan 8.210 nan 0.000 0.425 323 F N 1.075 121.156 119.950 0.219 0.000 2.502 323 F HA -0.077 4.450 4.527 0.000 0.000 0.298 323 F C 1.883 177.768 175.800 0.142 0.000 1.111 323 F CA 0.874 58.989 58.000 0.191 0.000 1.445 323 F CB -0.355 38.729 39.000 0.140 0.000 1.081 323 F HN 0.109 nan 8.300 nan 0.000 0.558 324 N N -0.566 118.280 118.700 0.244 0.000 2.336 324 N HA 0.017 4.758 4.740 0.000 0.000 0.189 324 N C 1.160 176.670 175.510 0.001 0.000 1.113 324 N CA 0.458 53.580 53.050 0.120 0.000 0.858 324 N CB 0.153 38.701 38.487 0.102 0.000 0.970 324 N HN 0.414 nan 8.380 nan 0.000 0.471 325 Q N -1.595 118.158 119.800 -0.078 0.000 2.313 325 Q HA 0.202 4.542 4.340 0.000 0.000 0.263 325 Q C -0.372 175.245 176.000 -0.639 0.000 0.820 325 Q CA 0.159 55.718 55.803 -0.408 0.000 0.974 325 Q CB 0.927 29.282 28.738 -0.640 0.000 1.156 325 Q HN 0.245 nan 8.270 nan 0.000 0.517 326 Y N 0.000 120.331 120.300 0.052 0.000 2.660 326 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 326 Y CA 0.000 58.145 58.100 0.076 0.000 1.940 326 Y CB 0.000 38.521 38.460 0.102 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758