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 1k8k_1_A DATA FIRST_RESID 3 DATA SEQUENCE GRLPACVVDC GTGYTKLGYA GNTEPQFIIP SCIAIKEXXX XXXXXXXXVM DATA SEQUENCE KGVDDLDFFI GDEAIEKPTY ATKWPIRHGI VEDWDLMERF MEQVIFKYLR DATA SEQUENCE AEPEDHYFLL TEPPLNTPEN REYTAEIMFE SFNVPGLYIA VQAVLALAAS DATA SEQUENCE WTSRQVGERT LTGTVIDSGD GVTHVIPVAE GYVIGSCIKH IPIAGRDITY DATA SEQUENCE FIQQLLRDRE VGIPPEQSLE TAKAVKERYS YVCPDLVKEF NKYDTDGSKW DATA SEQUENCE IKQYTGINAI SKKEFSIDVG YERFLGPEIF FHPEFANPDF TQPISEVVDE DATA SEQUENCE VIQNCPIDVR RPLYKNIVLS GGSTMFRDFG RRLQRDLKRT VDARLKLSEE DATA SEQUENCE LSXXXXKPKP IDVQVITHHM QRYAVWFGGS MLASTPEFYQ VCHTKKDYEE DATA SEQUENCE IGPSICRHNP VFGVMS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.824 174.900 -0.127 0.000 0.946 3 G CA 0.000 44.987 45.100 -0.188 0.000 0.502 4 R N -0.784 119.663 120.500 -0.089 0.000 2.200 4 R HA 0.072 4.412 4.340 -0.000 0.000 0.234 4 R C 0.908 177.174 176.300 -0.056 0.000 1.127 4 R CA 1.081 57.142 56.100 -0.065 0.000 0.989 4 R CB -0.531 29.740 30.300 -0.050 0.000 0.869 4 R HN 0.263 nan 8.270 nan 0.000 0.459 5 L N 2.172 123.355 121.223 -0.066 0.000 2.295 5 L HA 0.495 4.834 4.340 -0.000 0.000 0.285 5 L C -2.132 174.771 176.870 0.054 0.000 1.035 5 L CA -2.703 52.115 54.840 -0.036 0.000 0.806 5 L CB 1.408 43.375 42.059 -0.153 0.000 1.214 5 L HN 0.008 nan 8.230 nan 0.000 0.426 6 P HA 0.244 nan 4.420 nan 0.000 0.274 6 P C -0.535 176.989 177.300 0.374 0.000 1.231 6 P CA -0.473 62.752 63.100 0.208 0.000 0.790 6 P CB 0.869 32.670 31.700 0.170 0.000 0.951 7 A N 1.484 124.461 122.820 0.260 0.000 2.386 7 A HA 0.261 4.581 4.320 -0.000 0.000 0.246 7 A C 0.129 177.705 177.584 -0.014 0.000 1.089 7 A CA -0.234 51.907 52.037 0.174 0.000 0.790 7 A CB -0.214 18.801 19.000 0.026 0.000 1.042 7 A HN 0.651 nan 8.150 nan 0.000 0.497 8 C N 0.711 119.801 119.300 -0.351 0.000 2.388 8 C HA 0.569 5.029 4.460 -0.000 0.000 0.362 8 C C 0.103 174.852 174.990 -0.403 0.000 1.266 8 C CA -0.415 58.211 59.018 -0.653 0.000 2.028 8 C CB 0.154 27.054 27.740 -1.401 0.000 2.440 8 C HN 0.548 nan 8.230 nan 0.000 0.547 9 V N 4.257 124.033 119.914 -0.231 0.000 2.407 9 V HA 0.544 4.663 4.120 -0.000 0.000 0.291 9 V C -0.446 175.735 176.094 0.144 0.000 1.018 9 V CA -0.333 61.886 62.300 -0.134 0.000 0.842 9 V CB 1.406 32.966 31.823 -0.438 0.000 0.996 9 V HN 0.682 nan 8.190 nan 0.000 0.426 10 V N 3.383 123.391 119.914 0.157 0.000 2.525 10 V HA 0.485 4.605 4.120 -0.000 0.000 0.299 10 V C -0.962 175.266 176.094 0.224 0.000 1.034 10 V CA -0.437 62.006 62.300 0.238 0.000 0.863 10 V CB 2.101 34.054 31.823 0.218 0.000 0.999 10 V HN 0.937 nan 8.190 nan 0.000 0.423 11 D N 3.644 124.212 120.400 0.279 0.000 2.464 11 D HA 0.339 4.979 4.640 -0.000 0.000 0.243 11 D C -0.540 175.863 176.300 0.172 0.000 1.104 11 D CA -0.123 54.011 54.000 0.223 0.000 0.883 11 D CB 0.971 41.947 40.800 0.293 0.000 1.050 11 D HN 0.519 nan 8.370 nan 0.000 0.524 12 C N 3.879 123.249 119.300 0.116 0.000 2.349 12 C HA 0.811 5.271 4.460 -0.000 0.000 0.348 12 C C 1.059 176.069 174.990 0.033 0.000 1.223 12 C CA -0.475 58.574 59.018 0.052 0.000 1.746 12 C CB -0.239 27.492 27.740 -0.016 0.000 2.360 12 C HN 0.667 nan 8.230 nan 0.000 0.533 13 G N 2.690 111.521 108.800 0.052 0.000 2.509 13 G HA2 0.454 4.414 3.960 -0.000 0.000 0.328 13 G HA3 0.454 4.414 3.960 -0.000 0.000 0.328 13 G C 0.771 175.681 174.900 0.017 0.000 1.194 13 G CA -0.138 44.999 45.100 0.063 0.000 0.967 13 G HN 0.580 nan 8.290 nan 0.000 0.488 14 T N 0.651 115.213 114.554 0.014 0.000 2.665 14 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 14 T C 2.331 177.030 174.700 -0.001 0.000 1.035 14 T CA 2.194 64.280 62.100 -0.024 0.000 1.151 14 T CB -0.309 68.528 68.868 -0.052 0.000 0.862 14 T HN 0.618 nan 8.240 nan 0.000 0.438 15 G N -1.360 107.449 108.800 0.015 0.000 2.576 15 G HA2 0.265 4.224 3.960 -0.000 0.000 0.210 15 G HA3 0.265 4.224 3.960 -0.000 0.000 0.210 15 G C -0.079 174.680 174.900 -0.235 0.000 1.143 15 G CA -0.061 44.994 45.100 -0.074 0.000 0.819 15 G HN 0.445 nan 8.290 nan 0.000 0.534 16 Y N -0.601 119.775 120.300 0.127 0.000 2.524 16 Y HA 0.563 5.113 4.550 -0.001 0.000 0.347 16 Y C -0.412 175.539 175.900 0.085 0.000 1.005 16 Y CA -0.830 57.341 58.100 0.119 0.000 1.025 16 Y CB 2.192 40.722 38.460 0.118 0.000 1.275 16 Y HN -0.201 nan 8.280 nan 0.000 0.460 17 T N 2.955 117.653 114.554 0.241 0.000 2.779 17 T HA 0.450 4.799 4.350 -0.000 0.000 0.280 17 T C -0.837 173.928 174.700 0.109 0.000 0.987 17 T CA -0.927 61.281 62.100 0.180 0.000 0.966 17 T CB 0.541 69.559 68.868 0.250 0.000 0.933 17 T HN 0.239 nan 8.240 nan 0.000 0.442 18 K N 3.565 124.006 120.400 0.069 0.000 2.293 18 K HA 0.650 4.970 4.320 -0.000 0.000 0.267 18 K C -0.612 175.962 176.600 -0.043 0.000 1.010 18 K CA -0.522 55.688 56.287 -0.128 0.000 0.875 18 K CB 0.629 33.014 32.500 -0.192 0.000 1.106 18 K HN 0.519 nan 8.250 nan 0.000 0.450 19 L N -0.647 120.486 121.223 -0.149 0.000 2.388 19 L HA 1.013 5.353 4.340 -0.000 0.000 0.264 19 L C 0.104 176.966 176.870 -0.014 0.000 0.998 19 L CA -0.781 54.092 54.840 0.056 0.000 0.817 19 L CB 2.410 44.504 42.059 0.057 0.000 1.338 19 L HN 0.589 nan 8.230 nan 0.000 0.414 20 G N 0.046 108.948 108.800 0.170 0.000 2.335 20 G HA2 0.362 4.321 3.960 -0.000 0.000 0.291 20 G HA3 0.362 4.321 3.960 -0.000 0.000 0.291 20 G C -2.374 172.546 174.900 0.032 0.000 1.261 20 G CA -0.698 44.478 45.100 0.125 0.000 0.871 20 G HN 0.509 nan 8.290 nan 0.000 0.491 21 Y N 0.735 121.194 120.300 0.266 0.000 2.409 21 Y HA 0.647 5.197 4.550 -0.000 0.000 0.339 21 Y C 0.967 176.917 175.900 0.083 0.000 1.033 21 Y CA 0.070 58.232 58.100 0.104 0.000 1.094 21 Y CB 2.067 40.557 38.460 0.051 0.000 1.210 21 Y HN 0.810 nan 8.280 nan 0.000 0.456 22 A N 1.471 124.337 122.820 0.077 0.000 2.507 22 A HA 0.413 4.732 4.320 -0.000 0.000 0.235 22 A C 1.392 178.971 177.584 -0.008 0.000 1.070 22 A CA 0.919 52.890 52.037 -0.110 0.000 0.768 22 A CB -0.833 18.046 19.000 -0.203 0.000 1.011 22 A HN 1.513 nan 8.150 nan 0.000 0.502 23 G N 1.165 109.923 108.800 -0.071 0.000 2.299 23 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.237 23 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.237 23 G C 0.309 175.255 174.900 0.078 0.000 1.027 23 G CA 0.211 45.309 45.100 -0.004 0.000 0.619 23 G HN 0.855 nan 8.290 nan 0.000 0.513 24 N N 0.727 119.532 118.700 0.175 0.000 2.525 24 N HA 0.380 5.119 4.740 -0.000 0.000 0.271 24 N C 1.220 176.970 175.510 0.401 0.000 1.194 24 N CA 0.724 53.937 53.050 0.272 0.000 0.964 24 N CB 1.138 39.823 38.487 0.329 0.000 1.126 24 N HN 0.165 nan 8.380 nan 0.000 0.452 25 T N 0.656 115.419 114.554 0.348 0.000 2.896 25 T HA -0.001 4.349 4.350 -0.000 0.000 0.263 25 T C 0.379 175.373 174.700 0.491 0.000 1.050 25 T CA 1.070 63.442 62.100 0.453 0.000 1.140 25 T CB 0.190 69.212 68.868 0.256 0.000 0.877 25 T HN 0.440 nan 8.240 nan 0.000 0.457 26 E N 0.867 121.212 120.200 0.241 0.000 2.299 26 E HA 0.382 4.732 4.350 -0.000 0.000 0.265 26 E C -2.818 173.460 176.600 -0.536 0.000 0.911 26 E CA -2.558 53.828 56.400 -0.022 0.000 0.789 26 E CB 1.420 31.075 29.700 -0.076 0.000 1.246 26 E HN 0.027 nan 8.360 nan 0.000 0.427 27 P HA 0.107 nan 4.420 nan 0.000 0.272 27 P C 0.199 177.046 177.300 -0.755 0.000 1.223 27 P CA 0.000 62.161 63.100 -1.567 0.000 0.784 27 P CB 0.714 31.471 31.700 -1.571 0.000 0.923 28 Q N 0.300 119.760 119.800 -0.567 0.000 2.269 28 Q HA 0.191 4.531 4.340 -0.000 0.000 0.201 28 Q C -0.237 175.239 176.000 -0.873 0.000 0.946 28 Q CA 1.340 56.799 55.803 -0.573 0.000 0.877 28 Q CB -0.168 28.316 28.738 -0.423 0.000 0.963 28 Q HN 0.469 nan 8.270 nan 0.000 0.472 29 F N -1.119 118.657 119.950 -0.289 0.000 2.591 29 F HA 0.521 5.048 4.527 -0.001 0.000 0.309 29 F C -0.799 174.803 175.800 -0.329 0.000 1.098 29 F CA -1.092 56.757 58.000 -0.251 0.000 0.937 29 F CB 1.626 40.501 39.000 -0.209 0.000 1.250 29 F HN -0.326 nan 8.300 nan 0.000 0.447 30 I N 4.557 125.079 120.570 -0.080 0.000 2.468 30 I HA 0.514 4.684 4.170 -0.000 0.000 0.284 30 I C -0.947 175.201 176.117 0.052 0.000 1.038 30 I CA -0.425 60.803 61.300 -0.120 0.000 1.083 30 I CB 1.579 39.399 38.000 -0.300 0.000 1.223 30 I HN 0.489 nan 8.210 nan 0.000 0.443 31 I N 4.076 124.718 120.570 0.120 0.000 2.686 31 I HA 0.713 4.883 4.170 -0.000 0.000 0.295 31 I C -2.813 173.439 176.117 0.224 0.000 1.114 31 I CA -2.580 58.793 61.300 0.122 0.000 1.038 31 I CB 2.430 40.361 38.000 -0.115 0.000 1.238 31 I HN 0.137 nan 8.210 nan 0.000 0.420 32 P HA 0.061 nan 4.420 nan 0.000 0.265 32 P C -0.307 176.973 177.300 -0.033 0.000 1.193 32 P CA 0.035 63.059 63.100 -0.127 0.000 0.765 32 P CB 0.594 32.244 31.700 -0.083 0.000 0.823 33 S N 1.550 117.223 115.700 -0.044 0.000 4.069 33 S HA 0.224 4.694 4.470 -0.000 0.000 0.192 33 S C 0.575 174.958 174.600 -0.361 0.000 1.441 33 S CA -0.453 57.659 58.200 -0.147 0.000 0.994 33 S CB -1.245 61.848 63.200 -0.178 0.000 1.456 33 S HN 0.575 nan 8.310 nan 0.000 0.458 34 C N 0.251 119.282 119.300 -0.448 0.000 2.779 34 C HA 0.875 5.334 4.460 -0.000 0.000 0.314 34 C C -0.407 174.438 174.990 -0.242 0.000 1.231 34 C CA -1.347 57.165 59.018 -0.843 0.000 1.652 34 C CB 0.514 27.171 27.740 -1.805 0.000 2.198 34 C HN 0.619 nan 8.230 nan 0.000 0.483 35 I N 1.690 122.114 120.570 -0.242 0.000 2.569 35 I HA 0.661 4.831 4.170 -0.000 0.000 0.290 35 I C -0.323 175.779 176.117 -0.025 0.000 1.088 35 I CA -0.500 60.791 61.300 -0.014 0.000 1.047 35 I CB 1.798 39.820 38.000 0.037 0.000 1.237 35 I HN 1.131 nan 8.210 nan 0.000 0.421 36 A N 8.599 131.477 122.820 0.097 0.000 2.260 36 A HA 0.727 5.047 4.320 -0.000 0.000 0.314 36 A C -0.475 177.307 177.584 0.329 0.000 1.257 36 A CA -0.566 51.571 52.037 0.166 0.000 0.871 36 A CB 0.393 19.476 19.000 0.138 0.000 1.166 36 A HN 0.748 nan 8.150 nan 0.000 0.522 37 I N -0.930 119.828 120.570 0.314 0.000 3.170 37 I HA 0.642 4.812 4.170 -0.000 0.000 0.312 37 I C -0.501 175.775 176.117 0.265 0.000 1.085 37 I CA -1.275 60.224 61.300 0.332 0.000 0.999 37 I CB 1.790 39.874 38.000 0.140 0.000 1.233 37 I HN 0.217 nan 8.210 nan 0.000 0.467 38 K N 2.751 123.215 120.400 0.106 0.000 2.227 38 K HA 0.390 4.709 4.320 -0.000 0.000 0.280 38 K C -0.671 175.913 176.600 -0.026 0.000 1.041 38 K CA -0.103 56.130 56.287 -0.090 0.000 0.905 38 K CB 1.193 33.603 32.500 -0.151 0.000 1.068 38 K HN 0.877 nan 8.250 nan 0.000 0.470 52 M N 4.801 124.403 119.600 0.002 0.000 2.239 52 M HA 0.373 4.853 4.480 -0.000 0.000 0.348 52 M C 0.113 176.415 176.300 0.004 0.000 1.239 52 M CA 0.553 55.856 55.300 0.005 0.000 1.114 52 M CB 0.901 33.506 32.600 0.009 0.000 1.641 52 M HN 0.789 nan 8.290 nan 0.000 0.453 53 K N 1.826 122.228 120.400 0.004 0.000 2.482 53 K HA 0.773 5.093 4.320 -0.000 0.000 0.257 53 K C 0.302 176.904 176.600 0.004 0.000 0.969 53 K CA -0.270 56.019 56.287 0.002 0.000 0.842 53 K CB 1.727 34.227 32.500 0.000 0.000 1.359 53 K HN 0.716 nan 8.250 nan 0.000 0.441 54 G N 0.751 109.552 108.800 0.002 0.000 2.646 54 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.324 54 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.324 54 G C 0.249 175.151 174.900 0.003 0.000 1.195 54 G CA 0.488 45.588 45.100 0.000 0.000 0.976 54 G HN 0.706 nan 8.290 nan 0.000 0.546 55 V N 2.021 121.937 119.914 0.004 0.000 3.070 55 V HA 0.204 4.324 4.120 -0.000 0.000 0.345 55 V C 1.409 177.515 176.094 0.020 0.000 1.403 55 V CA 0.957 63.261 62.300 0.006 0.000 1.155 55 V CB 0.790 32.608 31.823 -0.008 0.000 1.140 55 V HN 0.587 nan 8.190 nan 0.000 0.505 56 D N 1.632 122.047 120.400 0.024 0.000 2.158 56 D HA -0.220 4.419 4.640 -0.000 0.000 0.197 56 D C 1.909 178.252 176.300 0.071 0.000 0.995 56 D CA 1.887 55.909 54.000 0.037 0.000 0.846 56 D CB -0.087 40.728 40.800 0.025 0.000 0.941 56 D HN 0.680 nan 8.370 nan 0.000 0.456 57 D N 0.642 121.084 120.400 0.070 0.000 2.218 57 D HA -0.169 4.471 4.640 -0.000 0.000 0.204 57 D C 1.946 178.384 176.300 0.231 0.000 0.976 57 D CA 0.537 54.600 54.000 0.106 0.000 0.853 57 D CB -0.425 40.416 40.800 0.067 0.000 0.939 57 D HN 0.297 nan 8.370 nan 0.000 0.481 58 L N 0.135 121.455 121.223 0.162 0.000 2.554 58 L HA 0.058 4.398 4.340 -0.000 0.000 0.226 58 L C 0.776 177.608 176.870 -0.064 0.000 1.137 58 L CA 0.040 54.943 54.840 0.106 0.000 0.863 58 L CB -0.168 41.871 42.059 -0.032 0.000 0.985 58 L HN -0.149 nan 8.230 nan 0.000 0.451 59 D N 1.336 121.779 120.400 0.072 0.000 2.517 59 D HA 0.247 4.887 4.640 -0.000 0.000 0.220 59 D C -0.592 175.811 176.300 0.172 0.000 1.158 59 D CA -0.050 53.968 54.000 0.031 0.000 0.992 59 D CB -0.224 40.649 40.800 0.122 0.000 1.058 59 D HN 0.091 nan 8.370 nan 0.000 0.516 60 F N 0.329 120.100 119.950 -0.297 0.000 2.741 60 F HA 0.664 5.191 4.527 -0.000 0.000 0.311 60 F C -1.962 173.389 175.800 -0.749 0.000 1.149 60 F CA -1.396 56.436 58.000 -0.280 0.000 0.930 60 F CB 0.849 39.798 39.000 -0.085 0.000 1.312 60 F HN -0.151 nan 8.300 nan 0.000 0.450 61 F N 1.938 121.940 119.950 0.086 0.000 2.613 61 F HA 0.807 5.333 4.527 -0.001 0.000 0.314 61 F C -0.288 175.562 175.800 0.084 0.000 1.075 61 F CA -1.115 56.854 58.000 -0.050 0.000 0.945 61 F CB 2.304 41.183 39.000 -0.202 0.000 1.310 61 F HN 0.747 nan 8.300 nan 0.000 0.467 62 I N -0.906 119.780 120.570 0.193 0.000 3.042 62 I HA 1.006 5.176 4.170 -0.000 0.000 0.310 62 I C 0.265 176.368 176.117 -0.023 0.000 1.117 62 I CA -0.629 60.694 61.300 0.038 0.000 1.003 62 I CB 1.833 39.681 38.000 -0.253 0.000 1.228 62 I HN 0.892 nan 8.210 nan 0.000 0.443 63 G N 3.018 111.789 108.800 -0.048 0.000 2.547 63 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.271 63 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.271 63 G C 0.270 175.151 174.900 -0.031 0.000 1.209 63 G CA 0.655 45.721 45.100 -0.057 0.000 0.959 63 G HN 0.827 nan 8.290 nan 0.000 0.563 64 D N 0.882 121.285 120.400 0.004 0.000 2.149 64 D HA -0.051 4.589 4.640 -0.000 0.000 0.198 64 D C 2.260 178.555 176.300 -0.009 0.000 0.990 64 D CA 1.630 55.644 54.000 0.023 0.000 0.839 64 D CB -0.279 40.550 40.800 0.048 0.000 0.948 64 D HN 0.719 nan 8.370 nan 0.000 0.460 65 E N -0.009 120.185 120.200 -0.011 0.000 2.463 65 E HA -0.035 4.315 4.350 -0.000 0.000 0.201 65 E C 1.383 177.907 176.600 -0.127 0.000 1.045 65 E CA 0.526 56.876 56.400 -0.083 0.000 0.872 65 E CB 0.118 29.801 29.700 -0.029 0.000 0.797 65 E HN 0.201 nan 8.360 nan 0.000 0.538 66 A N -0.076 122.714 122.820 -0.050 0.000 2.382 66 A HA 0.200 4.520 4.320 -0.000 0.000 0.228 66 A C 1.744 179.297 177.584 -0.051 0.000 1.217 66 A CA -0.283 51.729 52.037 -0.042 0.000 0.923 66 A CB 0.218 19.211 19.000 -0.011 0.000 0.979 66 A HN 0.094 nan 8.150 nan 0.000 0.515 67 I N 0.222 120.772 120.570 -0.033 0.000 2.500 67 I HA -0.132 4.038 4.170 -0.000 0.000 0.252 67 I C 1.426 177.564 176.117 0.034 0.000 1.142 67 I CA 1.440 62.752 61.300 0.021 0.000 1.451 67 I CB 0.147 38.185 38.000 0.063 0.000 1.093 67 I HN 0.480 nan 8.210 nan 0.000 0.430 68 E N -0.018 120.182 120.200 -0.001 0.000 2.734 68 E HA 0.184 4.534 4.350 -0.000 0.000 0.211 68 E C -0.027 176.566 176.600 -0.012 0.000 0.991 68 E CA -0.268 56.135 56.400 0.006 0.000 1.065 68 E CB -0.099 29.601 29.700 0.000 0.000 1.047 68 E HN 0.014 nan 8.360 nan 0.000 0.470 69 K N 2.175 122.563 120.400 -0.021 0.000 2.284 69 K HA 0.170 4.489 4.320 -0.000 0.000 0.287 69 K C -1.841 174.838 176.600 0.130 0.000 1.081 69 K CA -1.953 54.325 56.287 -0.014 0.000 0.910 69 K CB 1.097 33.489 32.500 -0.180 0.000 1.088 69 K HN -0.055 nan 8.250 nan 0.000 0.478 70 P HA -0.251 nan 4.420 nan 0.000 0.216 70 P C 1.213 178.595 177.300 0.135 0.000 1.167 70 P CA 1.673 64.836 63.100 0.105 0.000 0.933 70 P CB 0.108 31.853 31.700 0.075 0.000 0.793 71 T N -3.030 111.633 114.554 0.182 0.000 3.252 71 T HA 0.020 4.370 4.350 -0.000 0.000 0.250 71 T C -0.199 174.421 174.700 -0.132 0.000 1.123 71 T CA 0.009 62.118 62.100 0.015 0.000 1.006 71 T CB -0.855 67.970 68.868 -0.072 0.000 0.992 71 T HN -0.098 nan 8.240 nan 0.000 0.547 72 Y N 0.159 120.493 120.300 0.057 0.000 2.536 72 Y HA 0.686 5.236 4.550 -0.000 0.000 0.347 72 Y C 0.081 176.015 175.900 0.058 0.000 1.000 72 Y CA -1.691 56.455 58.100 0.076 0.000 1.051 72 Y CB 1.800 40.333 38.460 0.122 0.000 1.259 72 Y HN 0.086 nan 8.280 nan 0.000 0.468 73 A N 1.132 124.076 122.820 0.205 0.000 2.288 73 A HA 0.612 4.932 4.320 -0.000 0.000 0.320 73 A C -0.524 177.126 177.584 0.110 0.000 1.217 73 A CA -0.680 51.434 52.037 0.129 0.000 0.840 73 A CB 0.157 19.208 19.000 0.084 0.000 1.179 73 A HN 0.689 nan 8.150 nan 0.000 0.504 74 T N 4.329 118.932 114.554 0.082 0.000 2.814 74 T HA 0.325 4.675 4.350 -0.000 0.000 0.297 74 T C 0.009 174.690 174.700 -0.032 0.000 0.956 74 T CA -0.003 62.095 62.100 -0.003 0.000 1.123 74 T CB 0.155 69.042 68.868 0.030 0.000 0.902 74 T HN 0.532 nan 8.240 nan 0.000 0.528 75 K N 2.449 122.740 120.400 -0.182 0.000 2.328 75 K HA 0.386 4.706 4.320 -0.000 0.000 0.246 75 K C -1.252 175.108 176.600 -0.399 0.000 0.955 75 K CA -0.687 55.521 56.287 -0.131 0.000 0.817 75 K CB 2.075 34.535 32.500 -0.066 0.000 1.208 75 K HN 0.606 nan 8.250 nan 0.000 0.432 76 W N 2.643 123.894 121.300 -0.082 0.000 2.413 76 W HA 0.334 4.994 4.660 0.000 0.000 0.308 76 W C -1.762 174.654 176.519 -0.173 0.000 0.997 76 W CA -1.766 55.498 57.345 -0.134 0.000 1.447 76 W CB 1.125 30.504 29.460 -0.135 0.000 1.263 76 W HN 0.487 nan 8.180 nan 0.000 0.416 77 P HA -0.047 nan 4.420 nan 0.000 0.226 77 P C 0.073 177.250 177.300 -0.204 0.000 1.153 77 P CA 1.254 64.245 63.100 -0.181 0.000 0.777 77 P CB 0.533 32.065 31.700 -0.281 0.000 0.794 78 I N 0.586 121.061 120.570 -0.158 0.000 2.355 78 I HA 0.286 4.456 4.170 -0.000 0.000 0.288 78 I C 0.145 176.192 176.117 -0.116 0.000 0.999 78 I CA -0.890 60.314 61.300 -0.160 0.000 1.163 78 I CB 1.225 39.122 38.000 -0.172 0.000 1.316 78 I HN -0.309 nan 8.210 nan 0.000 0.454 79 R N 5.351 125.774 120.500 -0.130 0.000 2.494 79 R HA 0.395 4.734 4.340 -0.000 0.000 0.305 79 R C 0.007 176.209 176.300 -0.163 0.000 0.959 79 R CA -0.963 55.000 56.100 -0.228 0.000 0.864 79 R CB 0.730 30.915 30.300 -0.193 0.000 1.159 79 R HN 0.615 nan 8.270 nan 0.000 0.446 80 H N 1.088 120.132 119.070 -0.043 0.000 2.741 80 H HA -0.223 4.333 4.556 -0.000 0.000 0.305 80 H C 1.012 176.322 175.328 -0.029 0.000 1.169 80 H CA 1.169 57.197 56.048 -0.033 0.000 1.144 80 H CB -1.312 28.424 29.762 -0.042 0.000 1.397 80 H HN 1.090 nan 8.280 nan 0.000 0.409 81 G N -0.996 107.814 108.800 0.017 0.000 2.184 81 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.264 81 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.264 81 G C 0.228 175.124 174.900 -0.008 0.000 0.975 81 G CA 0.450 45.553 45.100 0.005 0.000 0.642 81 G HN 0.470 nan 8.290 nan 0.000 0.536 82 I N 0.603 121.169 120.570 -0.006 0.000 2.562 82 I HA 0.557 4.727 4.170 -0.000 0.000 0.301 82 I C 0.626 176.674 176.117 -0.115 0.000 1.003 82 I CA -0.900 60.390 61.300 -0.016 0.000 1.127 82 I CB 2.128 40.155 38.000 0.045 0.000 1.304 82 I HN -0.041 nan 8.210 nan 0.000 0.446 83 V N 6.831 126.610 119.914 -0.225 0.000 2.479 83 V HA 0.125 4.245 4.120 -0.000 0.000 0.281 83 V C 0.914 176.737 176.094 -0.451 0.000 1.031 83 V CA 0.093 62.075 62.300 -0.531 0.000 1.038 83 V CB 0.526 31.613 31.823 -1.227 0.000 0.981 83 V HN 0.742 nan 8.190 nan 0.000 0.478 84 E N 2.048 122.036 120.200 -0.353 0.000 2.447 84 E HA 0.102 4.452 4.350 -0.000 0.000 0.204 84 E C 0.063 176.537 176.600 -0.211 0.000 0.977 84 E CA 0.171 56.454 56.400 -0.196 0.000 0.950 84 E CB 0.722 30.369 29.700 -0.089 0.000 0.975 84 E HN 0.699 nan 8.360 nan 0.000 0.496 85 D N -0.797 119.411 120.400 -0.320 0.000 2.389 85 D HA 0.077 4.717 4.640 -0.000 0.000 0.256 85 D C 0.087 176.223 176.300 -0.273 0.000 1.239 85 D CA -0.533 53.344 54.000 -0.205 0.000 0.925 85 D CB 0.054 40.777 40.800 -0.129 0.000 1.145 85 D HN -0.103 nan 8.370 nan 0.000 0.542 86 W N 2.041 123.301 121.300 -0.066 0.000 2.388 86 W HA -0.081 4.579 4.660 -0.001 0.000 0.294 86 W C 1.779 178.261 176.519 -0.061 0.000 1.212 86 W CA 0.245 57.549 57.345 -0.068 0.000 1.271 86 W CB 0.255 29.643 29.460 -0.120 0.000 1.126 86 W HN 0.368 nan 8.180 nan 0.000 0.535 87 D N -0.037 120.430 120.400 0.112 0.000 2.097 87 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 87 D C 2.110 178.396 176.300 -0.024 0.000 0.989 87 D CA 1.315 55.337 54.000 0.037 0.000 0.827 87 D CB -0.664 40.138 40.800 0.004 0.000 0.966 87 D HN 0.032 nan 8.370 nan 0.000 0.456 88 L N 0.189 121.371 121.223 -0.069 0.000 2.093 88 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 88 L C 2.303 179.116 176.870 -0.095 0.000 1.085 88 L CA 0.999 55.764 54.840 -0.125 0.000 0.755 88 L CB -0.733 41.247 42.059 -0.132 0.000 0.904 88 L HN 0.030 nan 8.230 nan 0.000 0.435 89 M N -0.397 119.140 119.600 -0.105 0.000 2.117 89 M HA -0.218 4.262 4.480 -0.000 0.000 0.262 89 M C 2.226 178.588 176.300 0.103 0.000 1.065 89 M CA 1.687 56.936 55.300 -0.085 0.000 1.114 89 M CB -0.367 32.095 32.600 -0.230 0.000 1.361 89 M HN 0.322 nan 8.290 nan 0.000 0.408 90 E N -0.521 119.761 120.200 0.136 0.000 2.051 90 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 90 E C 2.157 178.884 176.600 0.212 0.000 0.991 90 E CA 1.354 57.879 56.400 0.209 0.000 0.799 90 E CB -0.038 29.748 29.700 0.145 0.000 0.748 90 E HN 0.528 nan 8.360 nan 0.000 0.449 91 R N -0.498 120.021 120.500 0.031 0.000 2.081 91 R HA -0.139 4.200 4.340 -0.000 0.000 0.235 91 R C 2.329 178.606 176.300 -0.039 0.000 1.131 91 R CA 1.459 57.474 56.100 -0.141 0.000 0.960 91 R CB -0.491 29.404 30.300 -0.676 0.000 0.856 91 R HN 0.246 nan 8.270 nan 0.000 0.436 92 F N 1.210 121.059 119.950 -0.168 0.000 2.091 92 F HA -0.296 4.231 4.527 -0.000 0.000 0.299 92 F C 2.256 178.102 175.800 0.076 0.000 1.103 92 F CA 1.567 59.548 58.000 -0.031 0.000 1.228 92 F CB -0.028 38.921 39.000 -0.084 0.000 0.984 92 F HN -0.059 nan 8.300 nan 0.000 0.477 93 M N 0.169 119.958 119.600 0.315 0.000 2.279 93 M HA -0.201 4.279 4.480 -0.000 0.000 0.264 93 M C 1.995 178.291 176.300 -0.007 0.000 1.062 93 M CA 1.476 56.870 55.300 0.156 0.000 1.099 93 M CB -1.206 31.514 32.600 0.200 0.000 1.394 93 M HN 0.316 nan 8.290 nan 0.000 0.426 94 E N -0.101 120.229 120.200 0.217 0.000 2.070 94 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 94 E C 2.062 178.806 176.600 0.239 0.000 1.004 94 E CA 1.322 57.909 56.400 0.312 0.000 0.805 94 E CB -0.096 29.881 29.700 0.461 0.000 0.744 94 E HN 0.615 nan 8.360 nan 0.000 0.451 95 Q N -0.010 119.895 119.800 0.176 0.000 2.187 95 Q HA -0.062 4.278 4.340 -0.000 0.000 0.199 95 Q C 2.368 178.410 176.000 0.069 0.000 0.957 95 Q CA 0.544 56.396 55.803 0.081 0.000 0.857 95 Q CB 0.249 29.019 28.738 0.055 0.000 0.929 95 Q HN 0.137 nan 8.270 nan 0.000 0.453 96 V N 1.238 121.119 119.914 -0.054 0.000 2.282 96 V HA -0.303 3.816 4.120 -0.000 0.000 0.249 96 V C 2.080 178.129 176.094 -0.076 0.000 1.057 96 V CA 1.796 64.043 62.300 -0.089 0.000 1.032 96 V CB -0.360 31.408 31.823 -0.092 0.000 0.645 96 V HN 0.332 nan 8.190 nan 0.000 0.447 97 I N -1.708 118.769 120.570 -0.155 0.000 2.235 97 I HA -0.138 4.032 4.170 -0.000 0.000 0.241 97 I C 2.058 177.965 176.117 -0.351 0.000 1.085 97 I CA 1.667 62.776 61.300 -0.317 0.000 1.378 97 I CB -0.238 37.390 38.000 -0.619 0.000 1.076 97 I HN 0.207 nan 8.210 nan 0.000 0.415 98 F N 0.358 120.258 119.950 -0.084 0.000 2.619 98 F HA 0.058 4.585 4.527 -0.000 0.000 0.293 98 F C 2.361 178.086 175.800 -0.124 0.000 1.119 98 F CA 0.673 58.632 58.000 -0.069 0.000 1.445 98 F CB -0.065 38.906 39.000 -0.049 0.000 1.119 98 F HN -0.120 nan 8.300 nan 0.000 0.573 99 K N -1.125 119.245 120.400 -0.050 0.000 2.240 99 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 99 K C 1.496 177.797 176.600 -0.499 0.000 1.053 99 K CA 0.797 56.893 56.287 -0.318 0.000 0.973 99 K CB -0.025 32.166 32.500 -0.515 0.000 0.924 99 K HN 0.114 nan 8.250 nan 0.000 0.477 100 Y N 0.811 120.939 120.300 -0.288 0.000 2.222 100 Y HA 0.073 4.622 4.550 -0.000 0.000 0.290 100 Y C 2.028 177.825 175.900 -0.172 0.000 1.123 100 Y CA 0.590 58.374 58.100 -0.527 0.000 1.120 100 Y CB -0.188 37.662 38.460 -1.017 0.000 1.060 100 Y HN -0.121 nan 8.280 nan 0.000 0.508 101 L N -0.237 121.005 121.223 0.031 0.000 2.083 101 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 101 L C 0.532 177.481 176.870 0.131 0.000 1.083 101 L CA 1.053 55.937 54.840 0.073 0.000 0.752 101 L CB -0.495 41.457 42.059 -0.178 0.000 0.899 101 L HN 0.238 nan 8.230 nan 0.000 0.433 102 R N -0.611 119.904 120.500 0.025 0.000 3.336 102 R HA -0.148 4.192 4.340 -0.000 0.000 0.260 102 R C -0.139 176.185 176.300 0.041 0.000 1.032 102 R CA 0.282 56.403 56.100 0.036 0.000 0.693 102 R CB -2.040 28.306 30.300 0.077 0.000 1.134 102 R HN 0.373 nan 8.270 nan 0.000 0.433 103 A N 1.276 124.052 122.820 -0.074 0.000 2.292 103 A HA 0.412 4.732 4.320 -0.000 0.000 0.319 103 A C 0.110 177.639 177.584 -0.092 0.000 1.206 103 A CA -0.594 51.390 52.037 -0.088 0.000 0.835 103 A CB 1.185 19.985 19.000 -0.333 0.000 1.164 103 A HN 0.256 nan 8.150 nan 0.000 0.505 104 E N 4.113 124.397 120.200 0.139 0.000 2.104 104 E HA 0.247 4.597 4.350 -0.000 0.000 0.278 104 E C -1.816 174.938 176.600 0.256 0.000 1.127 104 E CA -1.969 54.531 56.400 0.167 0.000 0.897 104 E CB 0.733 30.561 29.700 0.213 0.000 1.043 104 E HN 0.330 nan 8.360 nan 0.000 0.410 105 P HA -0.165 nan 4.420 nan 0.000 0.220 105 P C 0.155 177.648 177.300 0.321 0.000 1.148 105 P CA 1.186 64.448 63.100 0.271 0.000 0.803 105 P CB 0.256 32.010 31.700 0.090 0.000 0.782 106 E N -0.422 119.929 120.200 0.251 0.000 2.409 106 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 106 E C 0.597 177.317 176.600 0.200 0.000 1.024 106 E CA 0.633 57.158 56.400 0.210 0.000 0.861 106 E CB -0.359 29.446 29.700 0.175 0.000 0.788 106 E HN 0.323 nan 8.360 nan 0.000 0.521 107 D N -0.623 119.903 120.400 0.211 0.000 2.369 107 D HA 0.065 4.705 4.640 -0.000 0.000 0.211 107 D C -0.037 176.224 176.300 -0.066 0.000 1.077 107 D CA 0.337 54.372 54.000 0.059 0.000 0.842 107 D CB 0.377 41.151 40.800 -0.043 0.000 0.947 107 D HN 0.167 nan 8.370 nan 0.000 0.509 108 H N -0.013 119.225 119.070 0.280 0.000 2.689 108 H HA 0.161 4.717 4.556 -0.000 0.000 0.346 108 H C -0.492 175.082 175.328 0.409 0.000 1.037 108 H CA -0.637 55.580 56.048 0.282 0.000 1.234 108 H CB 1.054 30.848 29.762 0.054 0.000 1.572 108 H HN -0.105 nan 8.280 nan 0.000 0.524 109 Y N 1.520 122.015 120.300 0.324 0.000 2.480 109 Y HA 0.037 4.586 4.550 -0.001 0.000 0.338 109 Y C 0.180 176.238 175.900 0.263 0.000 1.220 109 Y CA 0.582 58.879 58.100 0.327 0.000 1.430 109 Y CB 0.254 38.866 38.460 0.254 0.000 1.311 109 Y HN 0.403 nan 8.280 nan 0.000 0.575 110 F N 2.997 123.099 119.950 0.254 0.000 2.495 110 F HA 0.452 4.979 4.527 -0.001 0.000 0.327 110 F C -0.490 175.468 175.800 0.264 0.000 1.103 110 F CA -0.921 57.184 58.000 0.175 0.000 0.949 110 F CB 1.410 40.436 39.000 0.042 0.000 1.142 110 F HN 0.215 nan 8.300 nan 0.000 0.457 111 L N 5.634 127.038 121.223 0.302 0.000 2.287 111 L HA 0.620 4.960 4.340 -0.000 0.000 0.287 111 L C -1.391 175.609 176.870 0.217 0.000 1.022 111 L CA -0.273 54.738 54.840 0.285 0.000 0.814 111 L CB 0.579 42.647 42.059 0.015 0.000 1.217 111 L HN 0.586 nan 8.230 nan 0.000 0.420 112 L N 3.402 124.767 121.223 0.236 0.000 2.304 112 L HA 0.707 5.047 4.340 -0.000 0.000 0.268 112 L C 0.191 177.144 176.870 0.138 0.000 1.010 112 L CA -0.721 54.224 54.840 0.175 0.000 0.813 112 L CB 2.200 44.356 42.059 0.161 0.000 1.315 112 L HN 0.609 nan 8.230 nan 0.000 0.445 113 T N -1.897 112.724 114.554 0.113 0.000 2.930 113 T HA 0.717 5.067 4.350 -0.000 0.000 0.290 113 T C -0.890 173.856 174.700 0.077 0.000 1.052 113 T CA -0.711 61.442 62.100 0.089 0.000 1.017 113 T CB 2.308 71.226 68.868 0.084 0.000 1.137 113 T HN 0.795 nan 8.240 nan 0.000 0.511 114 E N 0.093 120.330 120.200 0.060 0.000 2.392 114 E HA 0.612 4.962 4.350 -0.000 0.000 0.279 114 E C -3.246 173.375 176.600 0.036 0.000 0.964 114 E CA -2.472 53.961 56.400 0.054 0.000 0.777 114 E CB 1.900 31.638 29.700 0.064 0.000 1.249 114 E HN 0.389 nan 8.360 nan 0.000 0.449 115 P HA 0.293 nan 4.420 nan 0.000 0.276 115 P C -2.541 174.766 177.300 0.012 0.000 1.244 115 P CA -1.584 61.512 63.100 -0.007 0.000 0.801 115 P CB -0.254 31.424 31.700 -0.036 0.000 1.006 116 P HA 0.078 nan 4.420 nan 0.000 0.270 116 P C 0.158 177.482 177.300 0.040 0.000 1.223 116 P CA 0.180 63.301 63.100 0.035 0.000 0.785 116 P CB 0.082 31.802 31.700 0.033 0.000 0.923 117 L N -2.709 118.546 121.223 0.053 0.000 4.950 117 L HA -0.231 4.108 4.340 -0.000 0.000 0.413 117 L C 0.364 177.268 176.870 0.057 0.000 1.020 117 L CA 0.851 55.724 54.840 0.055 0.000 1.239 117 L CB -2.886 39.210 42.059 0.061 0.000 2.004 117 L HN 0.487 nan 8.230 nan 0.000 0.658 118 N N 0.373 119.109 118.700 0.060 0.000 2.518 118 N HA 0.404 5.144 4.740 -0.000 0.000 0.266 118 N C 0.506 176.057 175.510 0.070 0.000 1.196 118 N CA 0.655 53.751 53.050 0.076 0.000 0.947 118 N CB 0.820 39.356 38.487 0.083 0.000 1.098 118 N HN 0.294 nan 8.380 nan 0.000 0.450 119 T N 0.981 115.580 114.554 0.075 0.000 2.899 119 T HA 0.355 4.705 4.350 -0.000 0.000 0.284 119 T C -1.711 172.995 174.700 0.010 0.000 1.004 119 T CA -1.484 60.641 62.100 0.042 0.000 1.043 119 T CB 1.294 70.186 68.868 0.040 0.000 1.013 119 T HN 0.359 nan 8.240 nan 0.000 0.518 120 P HA -0.062 nan 4.420 nan 0.000 0.218 120 P C 1.158 178.371 177.300 -0.146 0.000 1.148 120 P CA 1.042 64.110 63.100 -0.054 0.000 0.822 120 P CB 0.067 31.737 31.700 -0.051 0.000 0.784 121 E N -0.274 119.808 120.200 -0.197 0.000 2.085 121 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 121 E C 1.885 178.053 176.600 -0.719 0.000 0.994 121 E CA 1.332 57.456 56.400 -0.460 0.000 0.801 121 E CB -0.946 28.553 29.700 -0.335 0.000 0.743 121 E HN 0.413 nan 8.360 nan 0.000 0.453 122 N N 0.021 118.582 118.700 -0.232 0.000 2.188 122 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 122 N C 1.750 177.274 175.510 0.023 0.000 1.018 122 N CA 0.553 53.645 53.050 0.070 0.000 0.858 122 N CB -0.012 38.685 38.487 0.351 0.000 0.989 122 N HN 0.062 nan 8.380 nan 0.000 0.426 123 R N 1.246 121.729 120.500 -0.028 0.000 2.081 123 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 123 R C 1.856 178.128 176.300 -0.046 0.000 1.131 123 R CA 1.200 57.303 56.100 0.004 0.000 0.960 123 R CB -0.179 30.122 30.300 0.002 0.000 0.856 123 R HN 0.390 nan 8.270 nan 0.000 0.436 124 E N -0.160 119.928 120.200 -0.186 0.000 2.077 124 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 124 E C 1.822 178.342 176.600 -0.133 0.000 0.989 124 E CA 1.276 57.578 56.400 -0.164 0.000 0.800 124 E CB -0.154 29.391 29.700 -0.257 0.000 0.746 124 E HN 0.509 nan 8.360 nan 0.000 0.452 125 Y N 0.689 120.841 120.300 -0.247 0.000 2.224 125 Y HA -0.204 4.346 4.550 -0.000 0.000 0.289 125 Y C 2.774 178.487 175.900 -0.311 0.000 1.146 125 Y CA 0.822 58.612 58.100 -0.517 0.000 1.182 125 Y CB -0.250 37.423 38.460 -1.311 0.000 0.983 125 Y HN 0.022 nan 8.280 nan 0.000 0.524 126 T N 0.001 114.585 114.554 0.049 0.000 2.708 126 T HA -0.206 4.144 4.350 -0.000 0.000 0.266 126 T C 2.189 176.946 174.700 0.094 0.000 1.037 126 T CA 1.246 63.465 62.100 0.197 0.000 1.146 126 T CB -0.519 68.496 68.868 0.244 0.000 0.865 126 T HN 0.474 nan 8.240 nan 0.000 0.435 127 A N 1.272 124.147 122.820 0.092 0.000 1.902 127 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 127 A C 2.185 179.815 177.584 0.077 0.000 1.181 127 A CA 1.984 54.090 52.037 0.115 0.000 0.623 127 A CB -0.645 18.557 19.000 0.337 0.000 0.818 127 A HN 0.638 nan 8.150 nan 0.000 0.443 128 E N -0.199 120.081 120.200 0.134 0.000 2.085 128 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 128 E C 1.860 178.462 176.600 0.004 0.000 0.994 128 E CA 1.479 57.952 56.400 0.122 0.000 0.801 128 E CB -0.225 29.542 29.700 0.110 0.000 0.743 128 E HN 0.680 nan 8.360 nan 0.000 0.453 129 I N 0.342 120.908 120.570 -0.007 0.000 2.202 129 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 129 I C 2.462 178.498 176.117 -0.135 0.000 1.091 129 I CA 0.755 62.017 61.300 -0.063 0.000 1.368 129 I CB -0.174 37.876 38.000 0.083 0.000 1.058 129 I HN 0.242 nan 8.210 nan 0.000 0.410 130 M N -0.389 119.147 119.600 -0.108 0.000 2.132 130 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 130 M C 2.277 178.366 176.300 -0.352 0.000 1.065 130 M CA 1.946 57.114 55.300 -0.220 0.000 1.122 130 M CB -1.158 31.186 32.600 -0.426 0.000 1.365 130 M HN 0.124 nan 8.290 nan 0.000 0.411 131 F N 0.534 120.310 119.950 -0.289 0.000 2.262 131 F HA -0.007 4.520 4.527 -0.001 0.000 0.292 131 F C 2.378 178.041 175.800 -0.230 0.000 1.081 131 F CA 0.918 58.694 58.000 -0.374 0.000 1.355 131 F CB -0.451 37.989 39.000 -0.933 0.000 1.069 131 F HN 0.248 nan 8.300 nan 0.000 0.506 132 E N -0.990 119.198 120.200 -0.019 0.000 2.250 132 E HA -0.015 4.335 4.350 -0.000 0.000 0.192 132 E C 2.004 178.546 176.600 -0.097 0.000 0.986 132 E CA 0.883 57.280 56.400 -0.005 0.000 0.849 132 E CB 0.007 29.734 29.700 0.046 0.000 0.797 132 E HN 0.215 nan 8.360 nan 0.000 0.482 133 S N 0.291 115.841 115.700 -0.250 0.000 2.398 133 S HA 0.055 4.525 4.470 -0.000 0.000 0.220 133 S C 1.231 175.570 174.600 -0.435 0.000 1.046 133 S CA 0.391 58.309 58.200 -0.469 0.000 0.953 133 S CB 0.047 62.711 63.200 -0.895 0.000 0.856 133 S HN 0.128 nan 8.310 nan 0.000 0.506 134 F N 1.950 121.894 119.950 -0.011 0.000 2.727 134 F HA 0.362 4.888 4.527 -0.001 0.000 0.302 134 F C 0.482 176.283 175.800 0.002 0.000 1.097 134 F CA -0.610 57.391 58.000 0.001 0.000 1.330 134 F CB -0.822 38.110 39.000 -0.113 0.000 1.084 134 F HN 0.016 nan 8.300 nan 0.000 0.578 135 N N 0.096 118.860 118.700 0.106 0.000 2.721 135 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 135 N C -0.177 175.405 175.510 0.120 0.000 1.072 135 N CA 0.862 53.985 53.050 0.122 0.000 0.710 135 N CB -2.030 36.541 38.487 0.140 0.000 0.993 135 N HN 0.245 nan 8.380 nan 0.000 0.547 136 V N -1.939 117.979 119.914 0.007 0.000 2.843 136 V HA 0.243 4.363 4.120 -0.000 0.000 0.305 136 V C -0.609 175.522 176.094 0.062 0.000 1.065 136 V CA -0.814 61.476 62.300 -0.018 0.000 1.116 136 V CB 1.002 32.682 31.823 -0.239 0.000 0.968 136 V HN -0.016 nan 8.190 nan 0.000 0.487 137 P HA 0.228 nan 4.420 nan 0.000 0.225 137 P C 0.615 177.732 177.300 -0.304 0.000 1.156 137 P CA 1.350 64.439 63.100 -0.017 0.000 0.787 137 P CB 0.291 32.023 31.700 0.053 0.000 0.802 138 G N -0.525 107.939 108.800 -0.560 0.000 2.732 138 G HA2 0.528 4.488 3.960 -0.000 0.000 0.296 138 G HA3 0.528 4.488 3.960 -0.000 0.000 0.296 138 G C -2.596 172.152 174.900 -0.253 0.000 1.448 138 G CA -0.281 44.419 45.100 -0.665 0.000 0.911 138 G HN 0.145 nan 8.290 nan 0.000 0.528 139 L N 0.738 121.965 121.223 0.005 0.000 2.445 139 L HA 0.874 5.213 4.340 -0.000 0.000 0.262 139 L C -2.011 174.996 176.870 0.227 0.000 0.974 139 L CA -1.078 53.817 54.840 0.092 0.000 0.822 139 L CB 2.198 44.198 42.059 -0.098 0.000 1.339 139 L HN 0.668 nan 8.230 nan 0.000 0.409 140 Y N 4.610 124.991 120.300 0.135 0.000 2.442 140 Y HA 0.720 5.269 4.550 -0.000 0.000 0.344 140 Y C -1.166 174.850 175.900 0.193 0.000 0.976 140 Y CA -0.883 57.298 58.100 0.134 0.000 1.040 140 Y CB 1.699 40.273 38.460 0.190 0.000 1.228 140 Y HN 0.505 nan 8.280 nan 0.000 0.451 141 I N 5.944 126.367 120.570 -0.244 0.000 2.355 141 I HA 0.615 4.785 4.170 -0.000 0.000 0.288 141 I C -0.369 175.578 176.117 -0.282 0.000 0.999 141 I CA -0.792 60.439 61.300 -0.116 0.000 1.163 141 I CB 1.225 39.209 38.000 -0.026 0.000 1.316 141 I HN 0.742 nan 8.210 nan 0.000 0.454 142 A N 5.972 128.783 122.820 -0.015 0.000 2.312 142 A HA 0.613 4.933 4.320 -0.000 0.000 0.328 142 A C -0.430 177.181 177.584 0.044 0.000 1.158 142 A CA -0.557 51.523 52.037 0.073 0.000 0.821 142 A CB 1.661 20.817 19.000 0.260 0.000 1.170 142 A HN 0.558 nan 8.150 nan 0.000 0.490 143 V N 3.167 123.103 119.914 0.036 0.000 2.530 143 V HA 0.109 4.229 4.120 -0.000 0.000 0.282 143 V C 1.122 177.227 176.094 0.018 0.000 1.048 143 V CA 0.218 62.537 62.300 0.032 0.000 0.997 143 V CB 0.579 32.430 31.823 0.046 0.000 0.987 143 V HN 1.059 nan 8.190 nan 0.000 0.477 144 Q N 4.839 124.651 119.800 0.021 0.000 2.077 144 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 144 Q C 2.251 178.254 176.000 0.004 0.000 0.989 144 Q CA 2.491 58.307 55.803 0.020 0.000 0.853 144 Q CB -0.356 28.399 28.738 0.029 0.000 0.907 144 Q HN 1.038 nan 8.270 nan 0.000 0.418 145 A N 0.066 122.887 122.820 0.002 0.000 1.978 145 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 145 A C 2.297 179.862 177.584 -0.032 0.000 1.170 145 A CA 1.456 53.492 52.037 -0.001 0.000 0.636 145 A CB -0.579 18.427 19.000 0.010 0.000 0.810 145 A HN 0.239 nan 8.150 nan 0.000 0.448 146 V N -0.053 119.832 119.914 -0.047 0.000 2.379 146 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 146 V C 2.494 178.484 176.094 -0.173 0.000 1.044 146 V CA 1.630 63.871 62.300 -0.098 0.000 1.036 146 V CB -0.648 31.120 31.823 -0.091 0.000 0.664 146 V HN 0.569 nan 8.190 nan 0.000 0.453 147 L N 0.182 121.320 121.223 -0.142 0.000 2.083 147 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 147 L C 2.722 179.480 176.870 -0.186 0.000 1.083 147 L CA 1.499 56.223 54.840 -0.195 0.000 0.752 147 L CB -0.783 41.205 42.059 -0.118 0.000 0.899 147 L HN 0.379 nan 8.230 nan 0.000 0.433 148 A N 0.055 122.819 122.820 -0.093 0.000 1.933 148 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 148 A C 2.268 179.792 177.584 -0.100 0.000 1.175 148 A CA 1.237 53.252 52.037 -0.037 0.000 0.628 148 A CB -0.534 18.475 19.000 0.015 0.000 0.814 148 A HN 0.335 nan 8.150 nan 0.000 0.444 149 L N -0.886 120.238 121.223 -0.165 0.000 2.017 149 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 149 L C 3.157 179.673 176.870 -0.590 0.000 1.073 149 L CA 1.210 55.916 54.840 -0.223 0.000 0.745 149 L CB -0.635 41.339 42.059 -0.142 0.000 0.894 149 L HN 0.460 nan 8.230 nan 0.000 0.432 150 A N 0.002 122.294 122.820 -0.880 0.000 1.940 150 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 150 A C 2.496 179.444 177.584 -1.060 0.000 1.176 150 A CA 1.811 52.819 52.037 -1.716 0.000 0.631 150 A CB -0.711 17.519 19.000 -1.283 0.000 0.814 150 A HN 0.449 nan 8.150 nan 0.000 0.446 151 A N 0.345 122.875 122.820 -0.484 0.000 1.978 151 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 151 A C 2.427 179.829 177.584 -0.304 0.000 1.170 151 A CA 2.302 54.273 52.037 -0.109 0.000 0.636 151 A CB -0.968 18.115 19.000 0.137 0.000 0.810 151 A HN 1.127 nan 8.150 nan 0.000 0.448 152 S N -1.815 113.652 115.700 -0.388 0.000 2.515 152 S HA -0.128 4.341 4.470 -0.000 0.000 0.231 152 S C 1.353 175.911 174.600 -0.069 0.000 0.987 152 S CA 0.677 58.655 58.200 -0.370 0.000 0.936 152 S CB -0.649 62.520 63.200 -0.052 0.000 0.766 152 S HN 0.653 nan 8.310 nan 0.000 0.528 153 W N 2.184 123.419 121.300 -0.107 0.000 2.632 153 W HA 0.164 4.823 4.660 -0.001 0.000 0.248 153 W C 2.400 178.894 176.519 -0.042 0.000 1.259 153 W CA 0.331 57.640 57.345 -0.060 0.000 1.288 153 W CB -1.702 27.728 29.460 -0.050 0.000 1.136 153 W HN 0.388 nan 8.180 nan 0.000 0.640 154 T N -0.671 113.959 114.554 0.127 0.000 3.067 154 T HA -0.028 4.322 4.350 -0.000 0.000 0.261 154 T C 1.078 175.797 174.700 0.032 0.000 1.110 154 T CA 0.474 62.630 62.100 0.094 0.000 1.113 154 T CB -0.135 68.776 68.868 0.072 0.000 0.917 154 T HN -0.059 nan 8.240 nan 0.000 0.499 155 S N 0.162 115.860 115.700 -0.005 0.000 2.562 155 S HA 0.228 4.698 4.470 -0.000 0.000 0.281 155 S C 1.249 175.873 174.600 0.041 0.000 1.333 155 S CA -0.447 57.769 58.200 0.026 0.000 1.052 155 S CB 0.707 63.941 63.200 0.056 0.000 0.884 155 S HN 0.376 nan 8.310 nan 0.000 0.506 156 R N 2.144 122.661 120.500 0.028 0.000 2.189 156 R HA -0.011 4.329 4.340 -0.000 0.000 0.223 156 R C 2.160 178.477 176.300 0.028 0.000 1.092 156 R CA 1.503 57.619 56.100 0.027 0.000 0.989 156 R CB -0.108 30.203 30.300 0.018 0.000 0.876 156 R HN 0.722 nan 8.270 nan 0.000 0.457 157 Q N -0.167 119.653 119.800 0.033 0.000 2.472 157 Q HA 0.014 4.354 4.340 -0.000 0.000 0.208 157 Q C 0.159 176.183 176.000 0.041 0.000 0.958 157 Q CA 0.458 56.283 55.803 0.036 0.000 0.932 157 Q CB 0.477 29.240 28.738 0.043 0.000 1.007 157 Q HN 0.194 nan 8.270 nan 0.000 0.508 158 V N -4.109 115.833 119.914 0.046 0.000 2.715 158 V HA 0.817 4.937 4.120 -0.000 0.000 0.310 158 V C 0.480 176.583 176.094 0.015 0.000 1.054 158 V CA -0.316 62.010 62.300 0.043 0.000 0.928 158 V CB 1.712 33.584 31.823 0.082 0.000 1.007 158 V HN 0.016 nan 8.190 nan 0.000 0.437 159 G N 2.435 111.229 108.800 -0.009 0.000 2.695 159 G HA2 0.308 4.267 3.960 -0.000 0.000 0.205 159 G HA3 0.308 4.267 3.960 -0.000 0.000 0.205 159 G C 0.171 175.027 174.900 -0.073 0.000 1.068 159 G CA 0.448 45.529 45.100 -0.031 0.000 0.842 159 G HN 0.832 nan 8.290 nan 0.000 0.628 160 E N 0.649 120.793 120.200 -0.094 0.000 2.222 160 E HA 0.562 4.912 4.350 -0.000 0.000 0.267 160 E C -0.171 176.264 176.600 -0.276 0.000 0.884 160 E CA -0.799 55.507 56.400 -0.157 0.000 0.764 160 E CB 1.217 30.855 29.700 -0.104 0.000 1.169 160 E HN 0.015 nan 8.360 nan 0.000 0.413 161 R N 2.042 122.246 120.500 -0.492 0.000 2.489 161 R HA 0.302 4.641 4.340 -0.000 0.000 0.287 161 R C -0.507 175.507 176.300 -0.476 0.000 1.053 161 R CA 0.358 55.865 56.100 -0.989 0.000 1.036 161 R CB 1.007 30.487 30.300 -1.367 0.000 0.966 161 R HN 0.459 nan 8.270 nan 0.000 0.432 162 T N 2.678 117.152 114.554 -0.133 0.000 2.923 162 T HA 0.350 4.700 4.350 -0.000 0.000 0.311 162 T C -0.557 174.368 174.700 0.376 0.000 1.183 162 T CA -0.674 61.503 62.100 0.127 0.000 1.020 162 T CB 0.908 69.829 68.868 0.088 0.000 1.165 162 T HN 0.439 nan 8.240 nan 0.000 0.482 163 L N 3.578 124.936 121.223 0.226 0.000 3.141 163 L HA 0.373 4.713 4.340 -0.000 0.000 0.263 163 L C -0.110 176.810 176.870 0.082 0.000 1.312 163 L CA -0.247 54.687 54.840 0.156 0.000 1.012 163 L CB 0.710 42.826 42.059 0.095 0.000 1.408 163 L HN 0.582 nan 8.230 nan 0.000 0.559 164 T N 0.221 114.830 114.554 0.093 0.000 2.840 164 T HA 0.763 5.113 4.350 -0.000 0.000 0.287 164 T C 0.091 174.830 174.700 0.065 0.000 0.991 164 T CA -0.578 61.561 62.100 0.065 0.000 0.964 164 T CB 2.109 71.013 68.868 0.059 0.000 0.954 164 T HN 0.471 nan 8.240 nan 0.000 0.438 165 G N 1.499 110.326 108.800 0.046 0.000 2.349 165 G HA2 0.520 4.479 3.960 -0.000 0.000 0.294 165 G HA3 0.520 4.479 3.960 -0.000 0.000 0.294 165 G C -1.429 173.485 174.900 0.023 0.000 1.380 165 G CA -0.711 44.414 45.100 0.042 0.000 0.811 165 G HN 0.543 nan 8.290 nan 0.000 0.519 166 T N 0.509 115.077 114.554 0.022 0.000 2.786 166 T HA 0.570 4.920 4.350 -0.000 0.000 0.283 166 T C -0.325 174.398 174.700 0.038 0.000 0.992 166 T CA -0.359 61.751 62.100 0.015 0.000 0.954 166 T CB 1.585 70.449 68.868 -0.007 0.000 0.934 166 T HN 0.549 nan 8.240 nan 0.000 0.440 167 V N 5.082 125.021 119.914 0.041 0.000 2.394 167 V HA 0.445 4.564 4.120 -0.000 0.000 0.282 167 V C 0.043 176.180 176.094 0.071 0.000 1.031 167 V CA -0.806 61.526 62.300 0.053 0.000 0.881 167 V CB 1.234 33.084 31.823 0.044 0.000 0.982 167 V HN 0.816 nan 8.190 nan 0.000 0.451 168 I N 4.038 124.655 120.570 0.077 0.000 2.306 168 I HA 0.314 4.484 4.170 -0.000 0.000 0.288 168 I C -0.501 175.659 176.117 0.072 0.000 1.036 168 I CA -0.196 61.157 61.300 0.090 0.000 1.221 168 I CB 1.213 39.279 38.000 0.110 0.000 1.385 168 I HN 0.565 nan 8.210 nan 0.000 0.472 169 D N 5.097 125.567 120.400 0.116 0.000 2.392 169 D HA 0.252 4.891 4.640 -0.000 0.000 0.228 169 D C -0.682 175.691 176.300 0.120 0.000 1.074 169 D CA -0.005 54.070 54.000 0.125 0.000 0.838 169 D CB 1.266 42.185 40.800 0.198 0.000 1.067 169 D HN 0.322 nan 8.370 nan 0.000 0.511 170 S N 2.857 118.576 115.700 0.033 0.000 2.774 170 S HA 0.691 5.161 4.470 -0.000 0.000 0.297 170 S C 0.234 174.834 174.600 -0.000 0.000 1.143 170 S CA -0.409 57.807 58.200 0.028 0.000 1.090 170 S CB 0.505 63.723 63.200 0.030 0.000 1.019 170 S HN 0.523 nan 8.310 nan 0.000 0.482 171 G N 2.513 111.330 108.800 0.027 0.000 3.271 171 G HA2 0.255 4.214 3.960 -0.000 0.000 0.174 171 G HA3 0.255 4.214 3.960 -0.000 0.000 0.174 171 G C 0.102 175.006 174.900 0.006 0.000 1.385 171 G CA -0.100 45.009 45.100 0.015 0.000 0.979 171 G HN 0.588 nan 8.290 nan 0.000 0.610 172 D N -1.436 118.972 120.400 0.014 0.000 2.355 172 D HA 0.175 4.815 4.640 -0.000 0.000 0.206 172 D C 2.151 178.413 176.300 -0.064 0.000 1.010 172 D CA 1.095 55.082 54.000 -0.022 0.000 0.875 172 D CB 0.297 41.103 40.800 0.009 0.000 0.966 172 D HN 0.314 nan 8.370 nan 0.000 0.512 173 G N -0.664 108.105 108.800 -0.051 0.000 2.599 173 G HA2 0.276 4.236 3.960 -0.000 0.000 0.210 173 G HA3 0.276 4.236 3.960 -0.000 0.000 0.210 173 G C 0.205 175.044 174.900 -0.102 0.000 1.177 173 G CA 0.114 45.169 45.100 -0.075 0.000 0.835 173 G HN 0.130 nan 8.290 nan 0.000 0.575 174 V N -0.356 119.480 119.914 -0.130 0.000 3.114 174 V HA 0.566 4.686 4.120 -0.000 0.000 0.308 174 V C -0.828 175.056 176.094 -0.351 0.000 1.168 174 V CA -0.645 61.510 62.300 -0.241 0.000 1.015 174 V CB 2.313 33.975 31.823 -0.268 0.000 1.050 174 V HN 0.168 nan 8.190 nan 0.000 0.433 175 T N 1.789 116.149 114.554 -0.323 0.000 2.824 175 T HA 0.618 4.968 4.350 -0.000 0.000 0.280 175 T C -0.987 173.532 174.700 -0.302 0.000 0.995 175 T CA -0.263 61.707 62.100 -0.217 0.000 1.009 175 T CB 0.565 69.462 68.868 0.049 0.000 0.955 175 T HN 0.709 nan 8.240 nan 0.000 0.452 176 H N 0.166 119.305 119.070 0.116 0.000 2.492 176 H HA 0.627 5.182 4.556 -0.000 0.000 0.345 176 H C -0.691 174.685 175.328 0.080 0.000 1.136 176 H CA -0.792 55.339 56.048 0.139 0.000 1.202 176 H CB 1.269 31.131 29.762 0.166 0.000 1.524 176 H HN 0.264 nan 8.280 nan 0.000 0.506 177 V N 4.808 124.815 119.914 0.154 0.000 2.350 177 V HA 0.297 4.417 4.120 -0.000 0.000 0.285 177 V C -0.364 175.764 176.094 0.057 0.000 1.014 177 V CA -0.410 61.941 62.300 0.086 0.000 0.831 177 V CB 0.535 32.388 31.823 0.051 0.000 1.000 177 V HN 0.622 nan 8.190 nan 0.000 0.433 178 I N 7.979 128.584 120.570 0.058 0.000 2.439 178 I HA 0.416 4.585 4.170 -0.000 0.000 0.283 178 I C -2.552 173.579 176.117 0.024 0.000 1.023 178 I CA -1.914 59.409 61.300 0.039 0.000 1.100 178 I CB 2.626 40.656 38.000 0.051 0.000 1.238 178 I HN 0.413 nan 8.210 nan 0.000 0.445 179 P HA 0.321 nan 4.420 nan 0.000 0.285 179 P C -0.858 176.456 177.300 0.023 0.000 1.259 179 P CA -0.404 62.698 63.100 0.004 0.000 0.794 179 P CB 1.698 33.390 31.700 -0.013 0.000 0.940 180 V N 2.129 122.059 119.914 0.026 0.000 2.588 180 V HA 0.755 4.875 4.120 -0.000 0.000 0.304 180 V C -0.087 176.035 176.094 0.046 0.000 1.042 180 V CA -0.896 61.428 62.300 0.040 0.000 0.877 180 V CB 1.771 33.609 31.823 0.024 0.000 0.996 180 V HN 0.707 nan 8.190 nan 0.000 0.425 181 A N 2.634 125.497 122.820 0.071 0.000 2.335 181 A HA 0.756 5.076 4.320 -0.000 0.000 0.304 181 A C 0.262 177.904 177.584 0.098 0.000 1.118 181 A CA -0.418 51.664 52.037 0.076 0.000 0.757 181 A CB 0.496 19.542 19.000 0.077 0.000 1.188 181 A HN 1.034 nan 8.150 nan 0.000 0.460 182 E N 1.326 121.571 120.200 0.074 0.000 2.586 182 E HA -0.275 4.075 4.350 -0.000 0.000 0.259 182 E C 1.009 177.605 176.600 -0.007 0.000 1.107 182 E CA 1.286 57.729 56.400 0.072 0.000 0.754 182 E CB -1.509 28.265 29.700 0.124 0.000 1.335 182 E HN 2.281 nan 8.360 nan 0.000 0.411 183 G N -1.266 107.489 108.800 -0.075 0.000 2.175 183 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.244 183 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.244 183 G C -0.364 174.235 174.900 -0.501 0.000 0.982 183 G CA 0.371 45.303 45.100 -0.280 0.000 0.641 183 G HN 0.257 nan 8.290 nan 0.000 0.527 184 Y N -0.164 120.178 120.300 0.069 0.000 2.350 184 Y HA 0.580 5.130 4.550 -0.001 0.000 0.338 184 Y C 0.631 176.559 175.900 0.046 0.000 0.961 184 Y CA -1.124 57.015 58.100 0.064 0.000 1.100 184 Y CB 2.066 40.570 38.460 0.073 0.000 1.179 184 Y HN 0.079 nan 8.280 nan 0.000 0.454 185 V N 5.209 125.236 119.914 0.189 0.000 2.585 185 V HA -0.012 4.108 4.120 -0.000 0.000 0.296 185 V C 0.539 176.697 176.094 0.107 0.000 1.035 185 V CA 0.041 62.408 62.300 0.112 0.000 1.084 185 V CB 0.284 32.158 31.823 0.086 0.000 0.953 185 V HN 0.595 nan 8.190 nan 0.000 0.483 186 I N 5.310 125.923 120.570 0.072 0.000 2.278 186 I HA 0.122 4.292 4.170 -0.000 0.000 0.300 186 I C 1.739 177.878 176.117 0.037 0.000 1.174 186 I CA 0.237 61.568 61.300 0.052 0.000 1.347 186 I CB 0.236 38.257 38.000 0.035 0.000 1.473 186 I HN 0.834 nan 8.210 nan 0.000 0.595 187 G N 3.653 112.478 108.800 0.042 0.000 2.442 187 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.219 187 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.219 187 G C 1.600 176.512 174.900 0.021 0.000 1.141 187 G CA 1.033 46.154 45.100 0.035 0.000 0.763 187 G HN 0.637 nan 8.290 nan 0.000 0.554 188 S N -1.119 114.591 115.700 0.017 0.000 2.555 188 S HA -0.016 4.454 4.470 -0.000 0.000 0.230 188 S C 1.581 176.181 174.600 0.001 0.000 0.978 188 S CA 0.859 59.065 58.200 0.010 0.000 0.934 188 S CB -0.345 62.861 63.200 0.010 0.000 0.766 188 S HN 0.300 nan 8.310 nan 0.000 0.533 189 C N 1.066 120.364 119.300 -0.004 0.000 3.104 189 C HA 0.513 4.973 4.460 -0.000 0.000 0.284 189 C C 0.739 175.708 174.990 -0.034 0.000 1.326 189 C CA -1.079 57.930 59.018 -0.015 0.000 1.725 189 C CB -1.265 26.469 27.740 -0.010 0.000 2.156 189 C HN 0.558 nan 8.230 nan 0.000 0.638 190 I N 2.065 122.605 120.570 -0.049 0.000 2.634 190 I HA 0.123 4.293 4.170 -0.000 0.000 0.284 190 I C -0.036 175.953 176.117 -0.213 0.000 1.124 190 I CA 0.922 62.162 61.300 -0.101 0.000 1.417 190 I CB 0.491 38.437 38.000 -0.091 0.000 1.396 190 I HN 0.023 nan 8.210 nan 0.000 0.571 191 K N 4.254 124.517 120.400 -0.228 0.000 2.371 191 K HA 0.531 4.851 4.320 -0.000 0.000 0.251 191 K C -1.244 175.181 176.600 -0.293 0.000 0.934 191 K CA -0.780 55.351 56.287 -0.259 0.000 0.798 191 K CB 1.588 34.051 32.500 -0.062 0.000 1.204 191 K HN 0.424 nan 8.250 nan 0.000 0.427 192 H N 0.906 120.002 119.070 0.044 0.000 2.529 192 H HA 0.617 5.173 4.556 -0.000 0.000 0.348 192 H C -0.430 174.803 175.328 -0.158 0.000 1.152 192 H CA -0.847 55.179 56.048 -0.036 0.000 1.202 192 H CB 1.606 31.354 29.762 -0.022 0.000 1.562 192 H HN 0.258 nan 8.280 nan 0.000 0.515 193 I N 3.164 123.648 120.570 -0.142 0.000 2.447 193 I HA 0.212 4.382 4.170 -0.000 0.000 0.287 193 I C -2.172 173.675 176.117 -0.450 0.000 1.023 193 I CA -2.286 58.759 61.300 -0.425 0.000 1.083 193 I CB 2.498 40.364 38.000 -0.223 0.000 1.245 193 I HN 0.473 nan 8.210 nan 0.000 0.434 194 P HA 0.263 nan 4.420 nan 0.000 0.246 194 P C -0.611 176.491 177.300 -0.330 0.000 1.686 194 P CA 0.189 63.053 63.100 -0.393 0.000 0.867 194 P CB -0.412 31.079 31.700 -0.348 0.000 1.733 195 I N 0.239 120.606 120.570 -0.337 0.000 2.478 195 I HA 0.657 4.827 4.170 -0.000 0.000 0.287 195 I C 0.030 175.929 176.117 -0.363 0.000 1.042 195 I CA -0.574 60.502 61.300 -0.374 0.000 1.067 195 I CB 2.014 39.731 38.000 -0.472 0.000 1.233 195 I HN -0.002 nan 8.210 nan 0.000 0.431 196 A N 3.732 126.353 122.820 -0.331 0.000 2.534 196 A HA 0.736 5.056 4.320 -0.000 0.000 0.300 196 A C 1.010 178.489 177.584 -0.174 0.000 1.223 196 A CA -0.050 51.874 52.037 -0.188 0.000 0.666 196 A CB -0.059 18.873 19.000 -0.113 0.000 1.316 196 A HN 0.732 nan 8.150 nan 0.000 0.468 197 G N -0.224 108.540 108.800 -0.060 0.000 2.513 197 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 197 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 197 G C 1.423 176.236 174.900 -0.145 0.000 1.160 197 G CA 1.550 46.628 45.100 -0.036 0.000 0.767 197 G HN 0.744 nan 8.290 nan 0.000 0.571 198 R N 0.175 120.534 120.500 -0.235 0.000 2.091 198 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 198 R C 2.344 178.260 176.300 -0.640 0.000 1.136 198 R CA 1.654 57.464 56.100 -0.485 0.000 0.959 198 R CB -0.254 29.777 30.300 -0.447 0.000 0.856 198 R HN 0.364 nan 8.270 nan 0.000 0.437 199 D N 0.321 120.512 120.400 -0.350 0.000 2.123 199 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 199 D C 1.924 178.158 176.300 -0.109 0.000 0.992 199 D CA 1.281 55.166 54.000 -0.192 0.000 0.833 199 D CB -0.134 40.557 40.800 -0.182 0.000 0.954 199 D HN 0.313 nan 8.370 nan 0.000 0.455 200 I N 1.124 121.613 120.570 -0.134 0.000 2.226 200 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 200 I C 2.489 178.628 176.117 0.038 0.000 1.100 200 I CA 1.024 62.311 61.300 -0.022 0.000 1.374 200 I CB -0.451 37.546 38.000 -0.005 0.000 1.057 200 I HN -0.045 nan 8.210 nan 0.000 0.413 201 T N 0.137 114.656 114.554 -0.058 0.000 2.652 201 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 201 T C 1.799 176.556 174.700 0.094 0.000 1.039 201 T CA 1.652 63.734 62.100 -0.030 0.000 1.153 201 T CB -0.539 68.248 68.868 -0.136 0.000 0.863 201 T HN 0.339 nan 8.240 nan 0.000 0.428 202 Y N -0.180 120.154 120.300 0.058 0.000 2.128 202 Y HA -0.165 4.385 4.550 -0.001 0.000 0.284 202 Y C 2.370 178.342 175.900 0.120 0.000 1.154 202 Y CA 0.669 58.808 58.100 0.064 0.000 1.149 202 Y CB -0.382 38.109 38.460 0.052 0.000 0.976 202 Y HN 0.115 nan 8.280 nan 0.000 0.505 203 F N 0.928 120.959 119.950 0.134 0.000 2.095 203 F HA -0.264 4.263 4.527 0.000 0.000 0.298 203 F C 2.063 177.892 175.800 0.047 0.000 1.104 203 F CA 1.200 59.244 58.000 0.073 0.000 1.232 203 F CB -0.827 38.200 39.000 0.045 0.000 0.987 203 F HN -0.061 nan 8.300 nan 0.000 0.475 204 I N -0.100 120.464 120.570 -0.011 0.000 2.264 204 I HA -0.350 3.819 4.170 -0.000 0.000 0.248 204 I C 2.571 178.635 176.117 -0.089 0.000 1.111 204 I CA 1.614 62.838 61.300 -0.127 0.000 1.382 204 I CB -0.599 37.380 38.000 -0.035 0.000 1.060 204 I HN 0.299 nan 8.210 nan 0.000 0.418 205 Q N 0.648 120.453 119.800 0.009 0.000 2.020 205 Q HA -0.275 4.065 4.340 -0.000 0.000 0.202 205 Q C 2.282 178.269 176.000 -0.021 0.000 0.982 205 Q CA 1.748 57.564 55.803 0.021 0.000 0.838 205 Q CB -0.018 28.778 28.738 0.096 0.000 0.899 205 Q HN 0.535 nan 8.270 nan 0.000 0.423 206 Q N -0.006 119.784 119.800 -0.017 0.000 2.061 206 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 206 Q C 2.290 178.229 176.000 -0.102 0.000 0.984 206 Q CA 1.458 57.239 55.803 -0.036 0.000 0.846 206 Q CB -0.151 28.600 28.738 0.022 0.000 0.902 206 Q HN 0.438 nan 8.270 nan 0.000 0.421 207 L N 0.328 121.423 121.223 -0.214 0.000 2.042 207 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 207 L C 2.346 179.140 176.870 -0.126 0.000 1.076 207 L CA 0.993 55.697 54.840 -0.226 0.000 0.749 207 L CB -0.422 41.415 42.059 -0.371 0.000 0.893 207 L HN 0.259 nan 8.230 nan 0.000 0.432 208 L N -0.934 120.226 121.223 -0.104 0.000 2.056 208 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 208 L C 2.822 179.665 176.870 -0.045 0.000 1.078 208 L CA 1.064 55.867 54.840 -0.062 0.000 0.749 208 L CB -0.467 41.567 42.059 -0.042 0.000 0.901 208 L HN 0.179 nan 8.230 nan 0.000 0.433 209 R N 0.217 120.691 120.500 -0.044 0.000 2.103 209 R HA -0.184 4.155 4.340 -0.000 0.000 0.242 209 R C 1.641 177.922 176.300 -0.031 0.000 1.142 209 R CA 1.763 57.842 56.100 -0.035 0.000 0.960 209 R CB -0.334 29.948 30.300 -0.031 0.000 0.858 209 R HN 0.395 nan 8.270 nan 0.000 0.439 210 D N -1.079 119.301 120.400 -0.034 0.000 2.347 210 D HA -0.073 4.567 4.640 -0.000 0.000 0.215 210 D C 1.580 177.868 176.300 -0.020 0.000 0.976 210 D CA 0.789 54.774 54.000 -0.025 0.000 0.884 210 D CB 0.124 40.909 40.800 -0.026 0.000 0.915 210 D HN 0.233 nan 8.370 nan 0.000 0.526 211 R N -0.265 120.221 120.500 -0.024 0.000 2.306 211 R HA 0.063 4.403 4.340 -0.000 0.000 0.183 211 R C -0.109 176.182 176.300 -0.015 0.000 0.937 211 R CA -0.015 56.074 56.100 -0.019 0.000 1.118 211 R CB 0.737 31.020 30.300 -0.029 0.000 1.224 211 R HN -0.104 nan 8.270 nan 0.000 0.597 212 E N 1.915 122.106 120.200 -0.016 0.000 2.277 212 E HA 0.223 4.573 4.350 -0.000 0.000 0.274 212 E C -0.411 176.186 176.600 -0.004 0.000 1.022 212 E CA -0.318 56.081 56.400 -0.001 0.000 0.853 212 E CB 2.066 31.775 29.700 0.015 0.000 1.086 212 E HN 0.181 nan 8.360 nan 0.000 0.397 213 V N -2.484 117.432 119.914 0.005 0.000 3.019 213 V HA 0.862 4.982 4.120 -0.000 0.000 0.317 213 V C 0.782 176.873 176.094 -0.005 0.000 1.094 213 V CA -0.166 62.130 62.300 -0.007 0.000 1.000 213 V CB 1.339 33.161 31.823 -0.002 0.000 1.060 213 V HN 0.803 nan 8.190 nan 0.000 0.443 214 G N 1.516 110.294 108.800 -0.036 0.000 2.137 214 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.237 214 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.237 214 G C -0.276 174.491 174.900 -0.221 0.000 1.002 214 G CA 0.259 45.326 45.100 -0.054 0.000 0.702 214 G HN 0.963 nan 8.290 nan 0.000 0.515 215 I N 1.824 122.249 120.570 -0.241 0.000 2.307 215 I HA 0.265 4.435 4.170 -0.000 0.000 0.289 215 I C -1.910 174.011 176.117 -0.327 0.000 1.021 215 I CA -2.268 58.785 61.300 -0.412 0.000 1.224 215 I CB 1.446 39.324 38.000 -0.202 0.000 1.376 215 I HN -0.145 nan 8.210 nan 0.000 0.470 216 P HA 0.068 nan 4.420 nan 0.000 0.262 216 P C -2.079 175.140 177.300 -0.135 0.000 1.199 216 P CA -0.889 62.080 63.100 -0.217 0.000 0.763 216 P CB 0.136 31.720 31.700 -0.194 0.000 0.790 217 P HA -0.190 nan 4.420 nan 0.000 0.214 217 P C 1.060 178.340 177.300 -0.033 0.000 1.163 217 P CA 1.523 64.591 63.100 -0.054 0.000 0.889 217 P CB -0.083 31.592 31.700 -0.041 0.000 0.790 218 E N -0.524 119.662 120.200 -0.022 0.000 2.510 218 E HA -0.152 4.197 4.350 -0.000 0.000 0.202 218 E C 0.961 177.569 176.600 0.014 0.000 1.072 218 E CA 0.884 57.284 56.400 -0.001 0.000 0.883 218 E CB -0.420 29.284 29.700 0.005 0.000 0.818 218 E HN 0.544 nan 8.360 nan 0.000 0.548 219 Q N -0.633 119.167 119.800 0.000 0.000 2.115 219 Q HA 0.159 4.499 4.340 -0.000 0.000 0.249 219 Q C 1.313 177.326 176.000 0.022 0.000 0.830 219 Q CA -0.113 55.709 55.803 0.031 0.000 1.104 219 Q CB 0.845 29.613 28.738 0.050 0.000 1.207 219 Q HN -0.002 nan 8.270 nan 0.000 0.464 220 S N 0.543 116.246 115.700 0.005 0.000 2.355 220 S HA -0.037 4.432 4.470 -0.000 0.000 0.222 220 S C 1.737 176.361 174.600 0.040 0.000 1.031 220 S CA 0.813 59.016 58.200 0.005 0.000 0.993 220 S CB 0.090 63.286 63.200 -0.006 0.000 0.859 220 S HN 0.470 nan 8.310 nan 0.000 0.453 221 L N 1.275 122.533 121.223 0.059 0.000 2.012 221 L HA -0.144 4.195 4.340 -0.000 0.000 0.210 221 L C 2.731 179.644 176.870 0.072 0.000 1.073 221 L CA 2.129 57.019 54.840 0.085 0.000 0.748 221 L CB -0.819 41.302 42.059 0.103 0.000 0.891 221 L HN 0.560 nan 8.230 nan 0.000 0.431 222 E N -0.171 120.078 120.200 0.082 0.000 2.055 222 E HA -0.306 4.044 4.350 -0.000 0.000 0.209 222 E C 1.852 178.497 176.600 0.074 0.000 1.036 222 E CA 2.792 59.251 56.400 0.099 0.000 0.849 222 E CB -0.062 29.724 29.700 0.143 0.000 0.767 222 E HN 0.422 nan 8.360 nan 0.000 0.461 223 T N 0.673 115.279 114.554 0.086 0.000 2.684 223 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 223 T C 1.904 176.534 174.700 -0.116 0.000 1.036 223 T CA 1.606 63.691 62.100 -0.025 0.000 1.148 223 T CB -0.523 68.408 68.868 0.105 0.000 0.863 223 T HN 0.428 nan 8.240 nan 0.000 0.436 224 A N 1.629 124.435 122.820 -0.024 0.000 1.883 224 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 224 A C 2.268 179.846 177.584 -0.009 0.000 1.186 224 A CA 2.033 54.063 52.037 -0.012 0.000 0.624 224 A CB -0.613 18.408 19.000 0.035 0.000 0.822 224 A HN 0.480 nan 8.150 nan 0.000 0.444 225 K N -0.520 119.883 120.400 0.005 0.000 2.057 225 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 225 K C 2.178 178.777 176.600 -0.003 0.000 1.049 225 K CA 1.199 57.493 56.287 0.012 0.000 0.931 225 K CB -0.307 32.207 32.500 0.024 0.000 0.714 225 K HN 0.392 nan 8.250 nan 0.000 0.440 226 A N 0.539 123.333 122.820 -0.043 0.000 1.873 226 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 226 A C 2.229 179.773 177.584 -0.067 0.000 1.186 226 A CA 1.488 53.482 52.037 -0.071 0.000 0.616 226 A CB -0.680 18.239 19.000 -0.136 0.000 0.823 226 A HN 0.159 nan 8.150 nan 0.000 0.442 227 V N 0.479 120.330 119.914 -0.104 0.000 2.282 227 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 227 V C 2.586 178.768 176.094 0.147 0.000 1.057 227 V CA 2.563 64.901 62.300 0.062 0.000 1.032 227 V CB -0.667 31.151 31.823 -0.008 0.000 0.645 227 V HN 0.718 nan 8.190 nan 0.000 0.447 228 K N 0.013 120.469 120.400 0.094 0.000 2.002 228 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 228 K C 2.125 178.828 176.600 0.170 0.000 1.048 228 K CA 2.100 58.482 56.287 0.158 0.000 0.930 228 K CB -0.184 32.402 32.500 0.143 0.000 0.714 228 K HN 0.557 nan 8.250 nan 0.000 0.438 229 E N -0.349 119.893 120.200 0.070 0.000 2.150 229 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 229 E C 2.096 178.672 176.600 -0.039 0.000 0.985 229 E CA 1.094 57.498 56.400 0.006 0.000 0.814 229 E CB 0.158 29.842 29.700 -0.028 0.000 0.752 229 E HN 0.243 nan 8.360 nan 0.000 0.466 230 R N -1.277 119.162 120.500 -0.103 0.000 2.206 230 R HA 0.066 4.406 4.340 -0.000 0.000 0.198 230 R C 0.751 176.756 176.300 -0.492 0.000 0.986 230 R CA 0.646 56.525 56.100 -0.368 0.000 1.029 230 R CB 0.434 30.378 30.300 -0.593 0.000 0.966 230 R HN 0.160 nan 8.270 nan 0.000 0.487 231 Y N -1.231 119.166 120.300 0.161 0.000 2.499 231 Y HA 0.382 4.932 4.550 -0.001 0.000 0.253 231 Y C 0.287 176.392 175.900 0.342 0.000 1.105 231 Y CA -0.525 57.713 58.100 0.229 0.000 1.240 231 Y CB 0.793 39.368 38.460 0.192 0.000 1.289 231 Y HN -0.200 nan 8.280 nan 0.000 0.534 232 S N 1.167 117.121 115.700 0.424 0.000 2.601 232 S HA 0.478 4.948 4.470 -0.000 0.000 0.271 232 S C -0.879 174.052 174.600 0.552 0.000 1.305 232 S CA -0.263 58.164 58.200 0.379 0.000 1.022 232 S CB 0.466 63.841 63.200 0.292 0.000 0.940 232 S HN 0.356 nan 8.310 nan 0.000 0.525 233 Y N -2.134 118.339 120.300 0.288 0.000 2.713 233 Y HA 0.653 5.203 4.550 -0.000 0.000 0.335 233 Y C -1.573 174.459 175.900 0.221 0.000 1.222 233 Y CA -1.469 56.816 58.100 0.309 0.000 1.061 233 Y CB 0.317 38.959 38.460 0.303 0.000 1.314 233 Y HN 0.262 nan 8.280 nan 0.000 0.453 234 V N 2.561 122.695 119.914 0.365 0.000 2.407 234 V HA 0.471 4.590 4.120 -0.000 0.000 0.278 234 V C 0.361 176.605 176.094 0.250 0.000 1.037 234 V CA -0.626 61.806 62.300 0.220 0.000 0.900 234 V CB 0.655 32.635 31.823 0.262 0.000 0.983 234 V HN 1.098 nan 8.190 nan 0.000 0.459 235 C N 5.040 124.398 119.300 0.096 0.000 2.358 235 C HA 0.679 5.139 4.460 -0.000 0.000 0.354 235 C C -0.953 174.001 174.990 -0.060 0.000 1.183 235 C CA -1.594 57.466 59.018 0.070 0.000 2.150 235 C CB 1.519 29.203 27.740 -0.093 0.000 2.361 235 C HN 0.700 nan 8.230 nan 0.000 0.535 236 P HA 0.160 nan 4.420 nan 0.000 0.231 236 P C -0.470 176.767 177.300 -0.106 0.000 1.168 236 P CA 1.318 64.358 63.100 -0.101 0.000 0.779 236 P CB 0.017 31.679 31.700 -0.063 0.000 0.844 237 D N -1.828 118.502 120.400 -0.116 0.000 2.688 237 D HA 0.146 4.786 4.640 -0.000 0.000 0.210 237 D C 0.775 176.987 176.300 -0.145 0.000 1.333 237 D CA -0.377 53.567 54.000 -0.093 0.000 0.920 237 D CB 0.623 41.382 40.800 -0.068 0.000 1.554 237 D HN -0.305 nan 8.370 nan 0.000 0.579 238 L N 2.644 123.827 121.223 -0.066 0.000 1.990 238 L HA -0.171 4.169 4.340 -0.000 0.000 0.213 238 L C 2.585 179.461 176.870 0.010 0.000 1.072 238 L CA 1.853 56.663 54.840 -0.050 0.000 0.755 238 L CB -0.711 41.475 42.059 0.213 0.000 0.889 238 L HN 0.605 nan 8.230 nan 0.000 0.432 239 V N -2.506 117.457 119.914 0.081 0.000 2.343 239 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 239 V C 2.363 178.469 176.094 0.020 0.000 1.051 239 V CA 1.638 63.997 62.300 0.099 0.000 1.036 239 V CB -0.738 31.107 31.823 0.037 0.000 0.654 239 V HN 0.380 nan 8.190 nan 0.000 0.451 240 K N -0.104 120.266 120.400 -0.050 0.000 2.103 240 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 240 K C 2.263 178.768 176.600 -0.159 0.000 1.048 240 K CA 2.016 58.255 56.287 -0.080 0.000 0.930 240 K CB -0.158 32.294 32.500 -0.080 0.000 0.716 240 K HN 0.574 nan 8.250 nan 0.000 0.444 241 E N 0.214 120.222 120.200 -0.321 0.000 2.046 241 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 241 E C 1.589 177.935 176.600 -0.424 0.000 0.982 241 E CA 1.101 57.146 56.400 -0.592 0.000 0.800 241 E CB -0.125 28.800 29.700 -1.290 0.000 0.756 241 E HN 0.124 nan 8.360 nan 0.000 0.449 242 F N 1.282 121.048 119.950 -0.307 0.000 2.095 242 F HA -0.203 4.324 4.527 -0.001 0.000 0.298 242 F C 2.324 178.129 175.800 0.008 0.000 1.104 242 F CA 1.626 59.567 58.000 -0.098 0.000 1.232 242 F CB -0.612 38.293 39.000 -0.159 0.000 0.987 242 F HN 0.199 nan 8.300 nan 0.000 0.475 243 N N 0.392 119.182 118.700 0.149 0.000 2.120 243 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 243 N C 1.967 177.527 175.510 0.084 0.000 1.024 243 N CA 1.167 54.278 53.050 0.101 0.000 0.852 243 N CB -0.069 38.445 38.487 0.045 0.000 1.003 243 N HN 0.297 nan 8.380 nan 0.000 0.424 244 K N -0.149 120.247 120.400 -0.007 0.000 2.020 244 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 244 K C 2.032 178.596 176.600 -0.060 0.000 1.050 244 K CA 1.715 57.925 56.287 -0.129 0.000 0.929 244 K CB -0.280 31.928 32.500 -0.487 0.000 0.714 244 K HN 0.323 nan 8.250 nan 0.000 0.443 245 Y N 0.897 121.109 120.300 -0.147 0.000 2.224 245 Y HA -0.191 4.359 4.550 -0.000 0.000 0.289 245 Y C 1.903 177.925 175.900 0.205 0.000 1.146 245 Y CA 0.791 58.952 58.100 0.100 0.000 1.182 245 Y CB 0.093 38.734 38.460 0.301 0.000 0.983 245 Y HN 0.134 nan 8.280 nan 0.000 0.524 246 D N -1.256 119.363 120.400 0.366 0.000 2.371 246 D HA -0.065 4.575 4.640 -0.000 0.000 0.221 246 D C 1.523 177.933 176.300 0.183 0.000 0.986 246 D CA 1.000 55.164 54.000 0.274 0.000 0.899 246 D CB 0.017 40.962 40.800 0.243 0.000 0.902 246 D HN 0.342 nan 8.370 nan 0.000 0.530 247 T N -0.636 114.018 114.554 0.167 0.000 3.111 247 T HA -0.053 4.297 4.350 -0.000 0.000 0.236 247 T C 0.787 175.573 174.700 0.144 0.000 0.984 247 T CA 0.132 62.311 62.100 0.132 0.000 1.195 247 T CB 0.315 69.249 68.868 0.111 0.000 0.929 247 T HN -0.076 nan 8.240 nan 0.000 0.431 248 D N 1.372 121.890 120.400 0.196 0.000 3.133 248 D HA 0.312 4.952 4.640 -0.000 0.000 0.288 248 D C 1.530 177.977 176.300 0.246 0.000 1.346 248 D CA -0.344 53.784 54.000 0.213 0.000 0.934 248 D CB -0.238 40.721 40.800 0.265 0.000 1.042 248 D HN 0.302 nan 8.370 nan 0.000 0.506 249 G N -0.140 108.769 108.800 0.182 0.000 2.450 249 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.220 249 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.220 249 G C 1.468 176.424 174.900 0.093 0.000 1.130 249 G CA 0.846 46.041 45.100 0.160 0.000 0.760 249 G HN 0.433 nan 8.290 nan 0.000 0.557 250 S N -0.222 115.511 115.700 0.055 0.000 2.442 250 S HA -0.017 4.453 4.470 -0.000 0.000 0.236 250 S C 1.588 176.159 174.600 -0.048 0.000 1.007 250 S CA 1.221 59.425 58.200 0.007 0.000 0.965 250 S CB -0.103 63.098 63.200 0.002 0.000 0.773 250 S HN 0.397 nan 8.310 nan 0.000 0.504 251 K N -1.039 119.305 120.400 -0.093 0.000 3.045 251 K HA 0.286 4.606 4.320 -0.000 0.000 0.211 251 K C -0.565 175.681 176.600 -0.589 0.000 1.141 251 K CA -0.209 55.904 56.287 -0.291 0.000 1.036 251 K CB 0.507 32.813 32.500 -0.324 0.000 0.851 251 K HN 0.403 nan 8.250 nan 0.000 0.462 252 W N -0.556 120.624 121.300 -0.201 0.000 2.948 252 W HA 0.258 4.918 4.660 0.000 0.000 0.171 252 W C -0.112 176.235 176.519 -0.287 0.000 0.925 252 W CA -0.464 56.629 57.345 -0.420 0.000 1.263 252 W CB 0.717 29.644 29.460 -0.888 0.000 0.657 252 W HN -0.121 nan 8.180 nan 0.000 0.809 253 I N 3.237 123.849 120.570 0.072 0.000 2.395 253 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 253 I C 0.254 176.372 176.117 0.002 0.000 1.023 253 I CA -0.043 61.309 61.300 0.087 0.000 1.350 253 I CB 0.437 38.482 38.000 0.075 0.000 1.409 253 I HN -0.210 nan 8.210 nan 0.000 0.507 254 K N 5.808 126.172 120.400 -0.061 0.000 2.306 254 K HA 0.539 4.859 4.320 -0.000 0.000 0.236 254 K C -0.418 176.088 176.600 -0.158 0.000 1.013 254 K CA -0.804 55.384 56.287 -0.165 0.000 0.857 254 K CB 1.803 34.045 32.500 -0.431 0.000 1.214 254 K HN 0.419 nan 8.250 nan 0.000 0.449 255 Q N 0.902 120.632 119.800 -0.116 0.000 2.365 255 Q HA 0.386 4.726 4.340 -0.000 0.000 0.269 255 Q C -1.200 174.827 176.000 0.046 0.000 1.061 255 Q CA -0.921 54.863 55.803 -0.032 0.000 0.816 255 Q CB 1.945 30.675 28.738 -0.012 0.000 1.325 255 Q HN 0.617 nan 8.270 nan 0.000 0.446 256 Y N 0.732 121.014 120.300 -0.030 0.000 2.446 256 Y HA 0.601 5.151 4.550 -0.000 0.000 0.345 256 Y C -1.128 174.764 175.900 -0.014 0.000 0.984 256 Y CA -0.482 57.640 58.100 0.037 0.000 1.058 256 Y CB 2.330 40.852 38.460 0.104 0.000 1.220 256 Y HN 0.746 nan 8.280 nan 0.000 0.455 257 T N 2.303 116.289 114.554 -0.946 0.000 2.928 257 T HA 0.802 5.151 4.350 -0.000 0.000 0.296 257 T C -0.453 173.484 174.700 -1.270 0.000 1.000 257 T CA -0.309 61.240 62.100 -0.917 0.000 0.989 257 T CB 0.984 69.563 68.868 -0.482 0.000 1.005 257 T HN 1.062 nan 8.240 nan 0.000 0.442 258 G N 1.886 109.768 108.800 -1.529 0.000 2.685 258 G HA2 0.733 4.693 3.960 -0.000 0.000 0.298 258 G HA3 0.733 4.693 3.960 -0.000 0.000 0.298 258 G C -1.412 172.877 174.900 -1.017 0.000 1.277 258 G CA -1.033 43.450 45.100 -1.028 0.000 0.986 258 G HN 0.749 nan 8.290 nan 0.000 0.487 259 I N 0.699 121.110 120.570 -0.265 0.000 2.441 259 I HA 0.260 4.430 4.170 -0.000 0.000 0.295 259 I C 0.004 176.279 176.117 0.263 0.000 0.994 259 I CA -0.943 60.341 61.300 -0.027 0.000 1.144 259 I CB 1.890 39.872 38.000 -0.030 0.000 1.314 259 I HN 0.318 nan 8.210 nan 0.000 0.445 260 N N 4.500 123.386 118.700 0.309 0.000 2.427 260 N HA 0.064 4.803 4.740 -0.000 0.000 0.269 260 N C 1.002 176.593 175.510 0.135 0.000 1.235 260 N CA 0.352 53.546 53.050 0.241 0.000 0.934 260 N CB 1.285 39.880 38.487 0.179 0.000 1.121 260 N HN 0.804 nan 8.380 nan 0.000 0.480 261 A N 4.858 127.750 122.820 0.119 0.000 2.032 261 A HA -0.095 4.225 4.320 -0.000 0.000 0.221 261 A C 1.025 178.644 177.584 0.058 0.000 1.165 261 A CA 1.001 53.086 52.037 0.080 0.000 0.645 261 A CB -0.199 18.844 19.000 0.071 0.000 0.807 261 A HN 0.728 nan 8.150 nan 0.000 0.453 262 I N -0.209 120.394 120.570 0.055 0.000 2.354 262 I HA 0.305 4.475 4.170 -0.000 0.000 0.286 262 I C 0.885 177.028 176.117 0.043 0.000 1.007 262 I CA 0.469 61.793 61.300 0.040 0.000 1.167 262 I CB 1.333 39.350 38.000 0.029 0.000 1.320 262 I HN 0.446 nan 8.210 nan 0.000 0.458 263 S N 3.682 119.404 115.700 0.037 0.000 1.732 263 S HA -0.218 4.252 4.470 -0.000 0.000 0.248 263 S C 0.664 175.286 174.600 0.036 0.000 1.076 263 S CA 0.311 58.532 58.200 0.035 0.000 1.222 263 S CB -1.115 62.107 63.200 0.038 0.000 1.485 263 S HN 0.741 nan 8.310 nan 0.000 0.552 264 K N 0.529 120.955 120.400 0.044 0.000 3.088 264 K HA -0.187 4.132 4.320 -0.000 0.000 0.273 264 K C -0.099 176.521 176.600 0.033 0.000 1.111 264 K CA 1.552 57.862 56.287 0.037 0.000 0.803 264 K CB -1.201 31.313 32.500 0.023 0.000 1.226 264 K HN 0.691 nan 8.250 nan 0.000 0.485 265 K N 1.032 121.463 120.400 0.051 0.000 2.139 265 K HA 0.285 4.605 4.320 -0.000 0.000 0.243 265 K C -0.189 176.445 176.600 0.056 0.000 0.983 265 K CA -0.530 55.783 56.287 0.044 0.000 0.890 265 K CB 1.313 33.842 32.500 0.048 0.000 1.090 265 K HN 0.095 nan 8.250 nan 0.000 0.445 266 E N 1.580 121.785 120.200 0.009 0.000 2.227 266 E HA 0.215 4.565 4.350 -0.000 0.000 0.282 266 E C -1.223 175.380 176.600 0.004 0.000 1.015 266 E CA -0.563 55.793 56.400 -0.074 0.000 0.823 266 E CB 0.568 30.197 29.700 -0.119 0.000 1.081 266 E HN 0.276 nan 8.360 nan 0.000 0.396 267 F N 1.148 121.078 119.950 -0.034 0.000 2.495 267 F HA 0.611 5.138 4.527 -0.000 0.000 0.327 267 F C -0.632 175.143 175.800 -0.041 0.000 1.103 267 F CA -1.088 56.901 58.000 -0.020 0.000 0.949 267 F CB 1.353 40.358 39.000 0.007 0.000 1.142 267 F HN 0.148 nan 8.300 nan 0.000 0.457 268 S N 5.133 120.898 115.700 0.107 0.000 2.502 268 S HA 0.841 5.311 4.470 -0.000 0.000 0.304 268 S C -0.687 173.996 174.600 0.138 0.000 1.097 268 S CA -0.677 57.541 58.200 0.030 0.000 1.045 268 S CB 1.316 64.503 63.200 -0.023 0.000 1.019 268 S HN 0.990 nan 8.310 nan 0.000 0.481 269 I N -1.165 119.505 120.570 0.166 0.000 2.892 269 I HA 0.667 4.837 4.170 -0.000 0.000 0.306 269 I C -1.292 174.883 176.117 0.098 0.000 1.078 269 I CA -0.961 60.436 61.300 0.162 0.000 1.032 269 I CB 1.896 40.044 38.000 0.246 0.000 1.229 269 I HN 0.363 nan 8.210 nan 0.000 0.435 270 D N 3.557 123.986 120.400 0.049 0.000 2.210 270 D HA 0.445 5.085 4.640 -0.000 0.000 0.249 270 D C -0.684 175.603 176.300 -0.021 0.000 1.062 270 D CA -0.145 53.857 54.000 0.003 0.000 0.891 270 D CB 2.826 43.619 40.800 -0.013 0.000 1.186 270 D HN 0.283 nan 8.370 nan 0.000 0.432 271 V N 1.572 121.449 119.914 -0.062 0.000 2.409 271 V HA 0.621 4.741 4.120 -0.000 0.000 0.291 271 V C 0.794 176.860 176.094 -0.047 0.000 1.020 271 V CA -0.294 61.953 62.300 -0.088 0.000 0.848 271 V CB 1.502 33.208 31.823 -0.195 0.000 0.990 271 V HN 0.754 nan 8.190 nan 0.000 0.430 272 G N 2.023 110.772 108.800 -0.085 0.000 3.259 272 G HA2 0.189 4.149 3.960 -0.000 0.000 0.193 272 G HA3 0.189 4.149 3.960 -0.000 0.000 0.193 272 G C 0.623 175.389 174.900 -0.224 0.000 1.457 272 G CA -0.060 44.990 45.100 -0.083 0.000 0.771 272 G HN 0.535 nan 8.290 nan 0.000 0.765 273 Y N 2.223 122.294 120.300 -0.381 0.000 2.228 273 Y HA -0.229 4.322 4.550 0.000 0.000 0.285 273 Y C 3.072 178.344 175.900 -1.047 0.000 1.178 273 Y CA 1.433 58.945 58.100 -0.980 0.000 1.202 273 Y CB -0.007 38.105 38.460 -0.580 0.000 0.974 273 Y HN 0.432 nan 8.280 nan 0.000 0.527 274 E N 1.634 121.587 120.200 -0.412 0.000 2.209 274 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 274 E C 1.716 178.136 176.600 -0.301 0.000 0.993 274 E CA 1.144 57.336 56.400 -0.347 0.000 0.819 274 E CB -0.541 29.024 29.700 -0.225 0.000 0.745 274 E HN 0.557 nan 8.360 nan 0.000 0.477 275 R N 0.223 120.576 120.500 -0.245 0.000 2.096 275 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 275 R C 2.509 178.627 176.300 -0.303 0.000 1.139 275 R CA 2.384 58.445 56.100 -0.065 0.000 0.952 275 R CB -0.589 29.878 30.300 0.278 0.000 0.854 275 R HN 0.465 nan 8.270 nan 0.000 0.436 276 F N -1.960 117.732 119.950 -0.430 0.000 2.656 276 F HA 0.253 4.780 4.527 -0.001 0.000 0.291 276 F C 1.665 177.319 175.800 -0.243 0.000 1.122 276 F CA -0.091 57.576 58.000 -0.556 0.000 1.427 276 F CB -0.350 38.268 39.000 -0.636 0.000 1.125 276 F HN -0.185 nan 8.300 nan 0.000 0.583 277 L N 1.146 122.103 121.223 -0.444 0.000 2.217 277 L HA 0.086 4.426 4.340 -0.000 0.000 0.211 277 L C 2.709 179.711 176.870 0.221 0.000 1.107 277 L CA 1.077 55.905 54.840 -0.019 0.000 0.783 277 L CB -0.996 40.989 42.059 -0.124 0.000 0.919 277 L HN 0.440 nan 8.230 nan 0.000 0.442 278 G N 1.050 109.878 108.800 0.046 0.000 2.484 278 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 278 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 278 G C -0.856 174.050 174.900 0.010 0.000 1.219 278 G CA 0.645 45.815 45.100 0.117 0.000 0.791 278 G HN 0.289 nan 8.290 nan 0.000 0.550 279 P HA 0.026 nan 4.420 nan 0.000 0.226 279 P C 1.276 178.657 177.300 0.135 0.000 1.153 279 P CA 1.120 64.095 63.100 -0.208 0.000 0.777 279 P CB 0.165 31.527 31.700 -0.564 0.000 0.794 280 E N 0.919 121.210 120.200 0.152 0.000 2.204 280 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 280 E C 1.690 178.328 176.600 0.062 0.000 0.990 280 E CA 0.768 57.311 56.400 0.237 0.000 0.821 280 E CB -1.218 28.626 29.700 0.241 0.000 0.750 280 E HN 0.345 nan 8.360 nan 0.000 0.477 281 I N -2.193 118.328 120.570 -0.083 0.000 2.850 281 I HA -0.122 4.048 4.170 -0.000 0.000 0.266 281 I C 1.315 177.256 176.117 -0.293 0.000 1.257 281 I CA 0.683 61.827 61.300 -0.260 0.000 1.465 281 I CB -0.380 37.419 38.000 -0.335 0.000 1.091 281 I HN -0.090 nan 8.210 nan 0.000 0.467 282 F N 1.416 121.167 119.950 -0.332 0.000 2.186 282 F HA -0.017 4.509 4.527 -0.001 0.000 0.299 282 F C 1.816 177.203 175.800 -0.689 0.000 1.090 282 F CA 1.891 59.564 58.000 -0.545 0.000 1.307 282 F CB -0.432 38.053 39.000 -0.858 0.000 1.019 282 F HN 0.026 nan 8.300 nan 0.000 0.489 283 F N -2.289 117.627 119.950 -0.057 0.000 2.619 283 F HA 0.086 4.612 4.527 -0.001 0.000 0.293 283 F C 0.470 175.875 175.800 -0.659 0.000 1.119 283 F CA 0.508 58.302 58.000 -0.343 0.000 1.445 283 F CB -0.551 38.201 39.000 -0.414 0.000 1.119 283 F HN -0.089 nan 8.300 nan 0.000 0.573 284 H N -0.644 118.312 119.070 -0.191 0.000 2.429 284 H HA 0.223 4.778 4.556 -0.001 0.000 0.231 284 H C -2.060 173.018 175.328 -0.416 0.000 1.416 284 H CA -1.663 54.127 56.048 -0.430 0.000 1.443 284 H CB 0.561 29.725 29.762 -0.996 0.000 1.591 284 H HN -0.169 nan 8.280 nan 0.000 0.507 285 P HA -0.247 nan 4.420 nan 0.000 0.217 285 P C 1.453 178.756 177.300 0.005 0.000 1.148 285 P CA 1.294 64.370 63.100 -0.040 0.000 0.828 285 P CB 0.315 32.104 31.700 0.149 0.000 0.783 286 E N -1.244 118.992 120.200 0.059 0.000 2.331 286 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 286 E C 1.284 178.009 176.600 0.208 0.000 1.008 286 E CA 0.840 57.312 56.400 0.121 0.000 0.843 286 E CB -1.003 28.776 29.700 0.131 0.000 0.761 286 E HN 0.124 nan 8.360 nan 0.000 0.507 287 F N 1.376 121.260 119.950 -0.109 0.000 2.216 287 F HA 0.013 4.539 4.527 -0.001 0.000 0.300 287 F C 2.316 177.912 175.800 -0.340 0.000 1.085 287 F CA 0.982 58.858 58.000 -0.207 0.000 1.326 287 F CB -0.374 38.436 39.000 -0.316 0.000 1.027 287 F HN 0.237 nan 8.300 nan 0.000 0.497 288 A N -1.692 121.022 122.820 -0.176 0.000 2.340 288 A HA 0.179 4.498 4.320 -0.000 0.000 0.213 288 A C 0.446 178.000 177.584 -0.050 0.000 1.299 288 A CA -0.163 51.751 52.037 -0.204 0.000 0.994 288 A CB -0.229 18.522 19.000 -0.414 0.000 1.132 288 A HN 0.245 nan 8.150 nan 0.000 0.519 289 N N 0.592 119.281 118.700 -0.019 0.000 2.518 289 N HA 0.409 5.149 4.740 -0.000 0.000 0.254 289 N C -2.391 173.152 175.510 0.056 0.000 0.979 289 N CA -1.709 51.359 53.050 0.029 0.000 0.930 289 N CB 1.812 40.330 38.487 0.051 0.000 1.152 289 N HN -0.132 nan 8.380 nan 0.000 0.505 290 P HA -0.019 nan 4.420 nan 0.000 0.226 290 P C -0.185 177.145 177.300 0.050 0.000 1.153 290 P CA 0.892 64.017 63.100 0.042 0.000 0.777 290 P CB 0.349 32.067 31.700 0.031 0.000 0.794 291 D N -2.311 118.135 120.400 0.076 0.000 2.369 291 D HA 0.126 4.766 4.640 -0.000 0.000 0.211 291 D C -0.232 176.169 176.300 0.169 0.000 1.077 291 D CA 0.269 54.326 54.000 0.094 0.000 0.842 291 D CB 0.432 41.283 40.800 0.086 0.000 0.947 291 D HN 0.166 nan 8.370 nan 0.000 0.509 292 F N 0.756 120.699 119.950 -0.011 0.000 2.574 292 F HA 0.222 4.750 4.527 0.002 0.000 0.313 292 F C 0.584 176.375 175.800 -0.015 0.000 1.130 292 F CA -0.479 57.513 58.000 -0.014 0.000 0.936 292 F CB 2.048 41.033 39.000 -0.026 0.000 1.219 292 F HN -0.246 nan 8.300 nan 0.000 0.445 293 T N -0.017 114.233 114.554 -0.506 0.000 3.041 293 T HA 0.203 4.553 4.350 -0.000 0.000 0.276 293 T C 0.237 174.737 174.700 -0.334 0.000 0.948 293 T CA -0.122 61.818 62.100 -0.266 0.000 0.885 293 T CB -0.127 68.654 68.868 -0.145 0.000 1.175 293 T HN 0.546 nan 8.240 nan 0.000 0.529 294 Q N 3.040 122.414 119.800 -0.710 0.000 2.271 294 Q HA 0.257 4.597 4.340 -0.000 0.000 0.273 294 Q C -2.519 173.427 176.000 -0.090 0.000 1.051 294 Q CA -1.769 53.803 55.803 -0.384 0.000 0.901 294 Q CB 0.729 29.203 28.738 -0.439 0.000 1.174 294 Q HN 0.296 nan 8.270 nan 0.000 0.385 295 P HA -0.039 nan 4.420 nan 0.000 0.271 295 P C 0.443 177.768 177.300 0.041 0.000 1.218 295 P CA 0.095 63.188 63.100 -0.012 0.000 0.780 295 P CB 0.639 32.317 31.700 -0.035 0.000 0.901 296 I N 2.078 122.656 120.570 0.014 0.000 2.248 296 I HA -0.328 3.841 4.170 -0.000 0.000 0.248 296 I C 1.851 177.998 176.117 0.050 0.000 1.107 296 I CA 2.155 63.474 61.300 0.032 0.000 1.373 296 I CB -0.134 37.818 38.000 -0.079 0.000 1.055 296 I HN 0.366 nan 8.210 nan 0.000 0.418 297 S N -0.002 115.739 115.700 0.068 0.000 2.370 297 S HA -0.250 4.220 4.470 -0.000 0.000 0.226 297 S C 1.813 176.451 174.600 0.064 0.000 1.033 297 S CA 1.498 59.740 58.200 0.070 0.000 1.011 297 S CB -0.674 62.566 63.200 0.067 0.000 0.852 297 S HN 0.599 nan 8.310 nan 0.000 0.457 298 E N 0.833 121.064 120.200 0.051 0.000 2.072 298 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 298 E C 2.199 178.832 176.600 0.054 0.000 0.985 298 E CA 1.170 57.595 56.400 0.043 0.000 0.801 298 E CB -0.366 29.343 29.700 0.015 0.000 0.750 298 E HN 0.407 nan 8.360 nan 0.000 0.452 299 V N 1.045 121.002 119.914 0.072 0.000 2.287 299 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 299 V C 2.397 178.528 176.094 0.062 0.000 1.053 299 V CA 1.464 63.816 62.300 0.087 0.000 1.027 299 V CB -0.518 31.387 31.823 0.137 0.000 0.646 299 V HN 0.131 nan 8.190 nan 0.000 0.447 300 V N 0.477 120.428 119.914 0.062 0.000 2.287 300 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 300 V C 2.341 178.459 176.094 0.040 0.000 1.053 300 V CA 2.517 64.844 62.300 0.046 0.000 1.027 300 V CB -0.759 31.100 31.823 0.061 0.000 0.646 300 V HN 0.643 nan 8.190 nan 0.000 0.447 301 D N -0.144 120.310 120.400 0.090 0.000 2.104 301 D HA -0.234 4.406 4.640 -0.000 0.000 0.194 301 D C 2.229 178.572 176.300 0.071 0.000 0.994 301 D CA 1.719 55.799 54.000 0.134 0.000 0.830 301 D CB -0.138 40.749 40.800 0.146 0.000 0.959 301 D HN 0.557 nan 8.370 nan 0.000 0.452 302 E N -0.567 119.663 120.200 0.050 0.000 2.085 302 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 302 E C 2.110 178.715 176.600 0.009 0.000 0.994 302 E CA 1.126 57.545 56.400 0.032 0.000 0.801 302 E CB 0.051 29.770 29.700 0.031 0.000 0.743 302 E HN 0.161 nan 8.360 nan 0.000 0.453 303 V N 1.219 121.131 119.914 -0.004 0.000 2.261 303 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 303 V C 2.376 178.434 176.094 -0.060 0.000 1.047 303 V CA 1.826 64.110 62.300 -0.027 0.000 1.015 303 V CB -0.391 31.415 31.823 -0.028 0.000 0.642 303 V HN 0.355 nan 8.190 nan 0.000 0.446 304 I N -0.377 120.122 120.570 -0.118 0.000 2.286 304 I HA -0.234 3.935 4.170 -0.000 0.000 0.248 304 I C 2.594 178.637 176.117 -0.123 0.000 1.115 304 I CA 1.203 62.367 61.300 -0.227 0.000 1.392 304 I CB -0.457 37.179 38.000 -0.606 0.000 1.065 304 I HN 0.332 nan 8.210 nan 0.000 0.418 305 Q N 0.399 120.177 119.800 -0.036 0.000 2.297 305 Q HA -0.089 4.251 4.340 -0.000 0.000 0.204 305 Q C 1.645 177.651 176.000 0.010 0.000 0.962 305 Q CA 0.918 56.735 55.803 0.024 0.000 0.879 305 Q CB -0.415 28.360 28.738 0.062 0.000 0.947 305 Q HN 0.515 nan 8.270 nan 0.000 0.462 306 N N -0.466 118.231 118.700 -0.005 0.000 2.463 306 N HA -0.029 4.711 4.740 -0.000 0.000 0.181 306 N C 0.266 175.773 175.510 -0.006 0.000 1.078 306 N CA 0.108 53.156 53.050 -0.002 0.000 0.902 306 N CB 0.143 38.628 38.487 -0.004 0.000 0.970 306 N HN 0.130 nan 8.380 nan 0.000 0.451 307 C N 1.397 120.686 119.300 -0.018 0.000 2.500 307 C HA 0.329 4.788 4.460 -0.000 0.000 0.367 307 C C -1.941 173.048 174.990 -0.002 0.000 1.283 307 C CA -1.187 57.823 59.018 -0.014 0.000 2.456 307 C CB 0.882 28.602 27.740 -0.033 0.000 2.457 307 C HN 0.218 nan 8.230 nan 0.000 0.632 308 P HA 0.013 nan 4.420 nan 0.000 0.264 308 P C 0.750 178.061 177.300 0.018 0.000 1.183 308 P CA 0.264 63.373 63.100 0.014 0.000 0.763 308 P CB 0.214 31.924 31.700 0.017 0.000 0.807 309 I N 3.990 124.575 120.570 0.025 0.000 2.194 309 I HA -0.321 3.848 4.170 -0.000 0.000 0.246 309 I C 1.163 177.303 176.117 0.038 0.000 1.093 309 I CA 1.998 63.319 61.300 0.035 0.000 1.355 309 I CB -0.665 37.356 38.000 0.034 0.000 1.046 309 I HN 0.315 nan 8.210 nan 0.000 0.413 310 D N -0.287 120.132 120.400 0.032 0.000 2.265 310 D HA -0.173 4.467 4.640 -0.000 0.000 0.208 310 D C 2.040 178.361 176.300 0.035 0.000 0.977 310 D CA 1.303 55.322 54.000 0.033 0.000 0.871 310 D CB -0.854 39.963 40.800 0.029 0.000 0.925 310 D HN 0.387 nan 8.370 nan 0.000 0.485 311 V N 0.227 120.158 119.914 0.029 0.000 3.578 311 V HA 0.067 4.187 4.120 -0.000 0.000 0.290 311 V C 0.006 176.107 176.094 0.013 0.000 1.376 311 V CA -0.305 62.010 62.300 0.024 0.000 1.083 311 V CB -0.236 31.598 31.823 0.020 0.000 0.911 311 V HN 0.103 nan 8.190 nan 0.000 0.433 312 R N 0.719 121.232 120.500 0.022 0.000 2.593 312 R HA 0.588 4.928 4.340 -0.000 0.000 0.282 312 R C 0.446 176.841 176.300 0.159 0.000 1.300 312 R CA -0.194 55.920 56.100 0.024 0.000 1.221 312 R CB 0.430 30.745 30.300 0.025 0.000 1.157 312 R HN 0.224 nan 8.270 nan 0.000 0.555 313 R N 1.112 121.712 120.500 0.167 0.000 2.145 313 R HA -0.020 4.320 4.340 -0.000 0.000 0.029 313 R C -1.547 174.844 176.300 0.151 0.000 0.820 313 R CA -0.183 56.045 56.100 0.213 0.000 3.384 313 R CB -0.772 29.605 30.300 0.130 0.000 0.869 313 R HN 0.285 nan 8.270 nan 0.000 0.563 314 P HA -0.102 nan 4.420 nan 0.000 0.215 314 P C 1.307 178.642 177.300 0.058 0.000 1.153 314 P CA 1.239 64.380 63.100 0.068 0.000 0.853 314 P CB 0.094 31.825 31.700 0.050 0.000 0.788 315 L N -2.755 118.477 121.223 0.015 0.000 2.056 315 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 315 L C 2.503 179.356 176.870 -0.030 0.000 1.078 315 L CA 1.507 56.320 54.840 -0.045 0.000 0.749 315 L CB -0.948 41.024 42.059 -0.146 0.000 0.901 315 L HN -0.042 nan 8.230 nan 0.000 0.433 316 Y N 0.118 120.437 120.300 0.032 0.000 2.274 316 Y HA -0.206 4.343 4.550 -0.001 0.000 0.290 316 Y C 2.560 178.478 175.900 0.030 0.000 1.145 316 Y CA 1.172 59.289 58.100 0.028 0.000 1.203 316 Y CB -0.253 38.220 38.460 0.022 0.000 0.984 316 Y HN 0.039 nan 8.280 nan 0.000 0.533 317 K N -0.036 120.475 120.400 0.185 0.000 2.366 317 K HA -0.058 4.262 4.320 -0.000 0.000 0.198 317 K C 0.310 176.967 176.600 0.096 0.000 1.044 317 K CA 0.551 56.909 56.287 0.118 0.000 0.973 317 K CB -0.054 32.502 32.500 0.093 0.000 0.767 317 K HN 0.237 nan 8.250 nan 0.000 0.475 318 N N 0.811 119.566 118.700 0.093 0.000 2.752 318 N HA 0.179 4.918 4.740 -0.000 0.000 0.260 318 N C -1.387 174.170 175.510 0.078 0.000 1.562 318 N CA -0.137 52.965 53.050 0.086 0.000 0.788 318 N CB 0.545 39.085 38.487 0.087 0.000 1.192 318 N HN -0.055 nan 8.380 nan 0.000 0.503 319 I N 2.119 122.739 120.570 0.083 0.000 2.315 319 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 319 I C -0.049 176.121 176.117 0.088 0.000 1.006 319 I CA -0.616 60.730 61.300 0.078 0.000 1.265 319 I CB 1.550 39.601 38.000 0.084 0.000 1.387 319 I HN -0.072 nan 8.210 nan 0.000 0.475 320 V N 7.294 127.259 119.914 0.084 0.000 2.815 320 V HA 0.510 4.629 4.120 -0.000 0.000 0.314 320 V C -0.011 176.133 176.094 0.083 0.000 1.064 320 V CA -0.733 61.625 62.300 0.098 0.000 0.952 320 V CB 2.363 34.245 31.823 0.099 0.000 1.020 320 V HN 0.466 nan 8.190 nan 0.000 0.439 321 L N 2.262 123.523 121.223 0.064 0.000 2.334 321 L HA 0.792 5.132 4.340 -0.000 0.000 0.273 321 L C -0.168 176.682 176.870 -0.034 0.000 1.013 321 L CA -0.263 54.580 54.840 0.004 0.000 0.816 321 L CB 1.928 43.963 42.059 -0.039 0.000 1.278 321 L HN 0.672 nan 8.230 nan 0.000 0.431 322 S N 0.980 116.649 115.700 -0.052 0.000 2.572 322 S HA 0.844 5.313 4.470 -0.000 0.000 0.274 322 S C -0.586 173.962 174.600 -0.085 0.000 1.150 322 S CA 0.192 58.365 58.200 -0.045 0.000 0.944 322 S CB 1.646 64.860 63.200 0.023 0.000 1.071 322 S HN 1.166 nan 8.310 nan 0.000 0.479 323 G N 2.263 110.985 108.800 -0.130 0.000 2.617 323 G HA2 0.185 4.145 3.960 -0.000 0.000 0.686 323 G HA3 0.185 4.145 3.960 -0.000 0.000 0.686 323 G C 0.703 175.446 174.900 -0.261 0.000 1.214 323 G CA -0.077 44.928 45.100 -0.159 0.000 0.796 323 G HN 1.471 nan 8.290 nan 0.000 0.654 324 G N -0.283 108.347 108.800 -0.284 0.000 2.462 324 G HA2 0.044 4.003 3.960 -0.000 0.000 0.220 324 G HA3 0.044 4.003 3.960 -0.000 0.000 0.220 324 G C 1.875 176.544 174.900 -0.385 0.000 1.121 324 G CA 1.979 46.873 45.100 -0.344 0.000 0.758 324 G HN 1.326 nan 8.290 nan 0.000 0.559 325 S N -0.160 115.373 115.700 -0.278 0.000 2.561 325 S HA -0.016 4.454 4.470 -0.000 0.000 0.225 325 S C 2.281 176.629 174.600 -0.420 0.000 0.977 325 S CA 1.242 59.318 58.200 -0.207 0.000 0.926 325 S CB -0.031 63.233 63.200 0.106 0.000 0.769 325 S HN 0.670 nan 8.310 nan 0.000 0.533 326 T N -1.145 113.054 114.554 -0.591 0.000 3.122 326 T HA 0.252 4.602 4.350 -0.000 0.000 0.250 326 T C 1.206 175.560 174.700 -0.576 0.000 1.067 326 T CA -0.080 61.454 62.100 -0.944 0.000 0.966 326 T CB -0.146 68.314 68.868 -0.679 0.000 1.002 326 T HN 0.142 nan 8.240 nan 0.000 0.542 327 M N 0.527 119.822 119.600 -0.510 0.000 2.495 327 M HA 0.341 4.821 4.480 -0.000 0.000 0.237 327 M C -0.396 175.761 176.300 -0.238 0.000 1.131 327 M CA -0.152 54.931 55.300 -0.361 0.000 1.032 327 M CB -0.875 31.486 32.600 -0.398 0.000 1.513 327 M HN 0.232 nan 8.290 nan 0.000 0.488 328 F N 1.820 121.759 119.950 -0.019 0.000 2.578 328 F HA 0.106 4.633 4.527 -0.000 0.000 0.376 328 F C 1.379 177.289 175.800 0.183 0.000 1.085 328 F CA -0.132 57.945 58.000 0.128 0.000 1.260 328 F CB -0.070 39.063 39.000 0.222 0.000 1.095 328 F HN 0.059 nan 8.300 nan 0.000 0.573 329 R N 3.386 124.108 120.500 0.370 0.000 2.494 329 R HA -0.101 4.238 4.340 -0.000 0.000 0.291 329 R C 0.074 176.565 176.300 0.318 0.000 0.953 329 R CA 0.656 56.924 56.100 0.280 0.000 1.098 329 R CB -0.110 30.336 30.300 0.244 0.000 0.911 329 R HN 0.815 nan 8.270 nan 0.000 0.407 330 D N 2.606 123.145 120.400 0.231 0.000 3.077 330 D HA -0.278 4.362 4.640 -0.000 0.000 0.212 330 D C 0.459 176.878 176.300 0.198 0.000 1.125 330 D CA 1.304 55.412 54.000 0.180 0.000 0.970 330 D CB -1.404 39.487 40.800 0.151 0.000 1.110 330 D HN 0.576 nan 8.370 nan 0.000 0.419 331 F N 1.193 121.236 119.950 0.154 0.000 2.069 331 F HA -0.057 4.470 4.527 0.000 0.000 0.298 331 F C 2.346 178.214 175.800 0.114 0.000 1.113 331 F CA 2.620 60.726 58.000 0.177 0.000 1.214 331 F CB -0.399 38.690 39.000 0.148 0.000 0.978 331 F HN 0.047 nan 8.300 nan 0.000 0.474 332 G N 0.005 108.943 108.800 0.231 0.000 2.418 332 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 332 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 332 G C 1.787 176.683 174.900 -0.008 0.000 1.158 332 G CA 0.737 45.896 45.100 0.098 0.000 0.771 332 G HN 0.382 nan 8.290 nan 0.000 0.545 333 R N 0.221 120.723 120.500 0.003 0.000 2.083 333 R HA -0.132 4.207 4.340 -0.000 0.000 0.237 333 R C 2.583 178.822 176.300 -0.102 0.000 1.137 333 R CA 1.824 57.906 56.100 -0.030 0.000 0.951 333 R CB -0.235 30.061 30.300 -0.006 0.000 0.851 333 R HN 0.275 nan 8.270 nan 0.000 0.434 334 R N 0.822 121.214 120.500 -0.180 0.000 2.075 334 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 334 R C 2.245 178.340 176.300 -0.342 0.000 1.126 334 R CA 1.422 57.306 56.100 -0.359 0.000 0.963 334 R CB -0.770 29.146 30.300 -0.640 0.000 0.858 334 R HN 0.401 nan 8.270 nan 0.000 0.435 335 L N 0.179 121.253 121.223 -0.248 0.000 2.017 335 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 335 L C 2.517 179.347 176.870 -0.067 0.000 1.073 335 L CA 1.973 56.743 54.840 -0.116 0.000 0.745 335 L CB -0.388 41.562 42.059 -0.182 0.000 0.894 335 L HN 0.456 nan 8.230 nan 0.000 0.432 336 Q N -0.245 119.519 119.800 -0.061 0.000 2.050 336 Q HA -0.292 4.048 4.340 -0.000 0.000 0.202 336 Q C 2.372 178.347 176.000 -0.043 0.000 0.980 336 Q CA 1.810 57.598 55.803 -0.026 0.000 0.840 336 Q CB -0.109 28.621 28.738 -0.013 0.000 0.898 336 Q HN 0.390 nan 8.270 nan 0.000 0.424 337 R N 0.081 120.537 120.500 -0.073 0.000 2.082 337 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 337 R C 1.630 177.885 176.300 -0.075 0.000 1.136 337 R CA 2.140 58.193 56.100 -0.077 0.000 0.935 337 R CB -0.264 29.975 30.300 -0.102 0.000 0.842 337 R HN 0.322 nan 8.270 nan 0.000 0.430 338 D N 0.637 120.976 120.400 -0.101 0.000 2.123 338 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 338 D C 1.807 178.088 176.300 -0.032 0.000 0.992 338 D CA 0.953 54.908 54.000 -0.076 0.000 0.833 338 D CB -0.302 40.440 40.800 -0.097 0.000 0.954 338 D HN 0.169 nan 8.370 nan 0.000 0.455 339 L N 1.058 122.273 121.223 -0.013 0.000 2.083 339 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 339 L C 1.853 178.712 176.870 -0.018 0.000 1.083 339 L CA 1.744 56.594 54.840 0.017 0.000 0.752 339 L CB -0.347 41.748 42.059 0.060 0.000 0.899 339 L HN -0.126 nan 8.230 nan 0.000 0.433 340 K N -0.925 119.453 120.400 -0.036 0.000 2.097 340 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 340 K C 2.210 178.776 176.600 -0.057 0.000 1.049 340 K CA 1.458 57.709 56.287 -0.059 0.000 0.933 340 K CB -0.071 32.399 32.500 -0.050 0.000 0.717 340 K HN 0.340 nan 8.250 nan 0.000 0.442 341 R N -0.334 120.140 120.500 -0.044 0.000 2.075 341 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 341 R C 2.279 178.561 176.300 -0.030 0.000 1.126 341 R CA 1.600 57.679 56.100 -0.036 0.000 0.963 341 R CB -0.287 29.994 30.300 -0.032 0.000 0.858 341 R HN 0.156 nan 8.270 nan 0.000 0.435 342 T N 0.477 115.017 114.554 -0.023 0.000 2.777 342 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 342 T C 1.877 176.561 174.700 -0.026 0.000 1.040 342 T CA 1.088 63.181 62.100 -0.012 0.000 1.141 342 T CB -0.166 68.708 68.868 0.009 0.000 0.868 342 T HN 0.011 nan 8.240 nan 0.000 0.444 343 V N 1.493 121.373 119.914 -0.057 0.000 2.379 343 V HA -0.118 4.002 4.120 -0.000 0.000 0.245 343 V C 2.135 178.174 176.094 -0.092 0.000 1.044 343 V CA 1.760 63.997 62.300 -0.105 0.000 1.036 343 V CB -0.379 31.298 31.823 -0.244 0.000 0.664 343 V HN 0.348 nan 8.190 nan 0.000 0.453 344 D N 0.329 120.681 120.400 -0.080 0.000 2.144 344 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 344 D C 2.175 178.451 176.300 -0.041 0.000 0.984 344 D CA 1.555 55.519 54.000 -0.061 0.000 0.834 344 D CB -0.300 40.469 40.800 -0.052 0.000 0.955 344 D HN 0.489 nan 8.370 nan 0.000 0.465 345 A N 0.673 123.473 122.820 -0.034 0.000 1.933 345 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 345 A C 2.172 179.745 177.584 -0.018 0.000 1.175 345 A CA 1.728 53.752 52.037 -0.022 0.000 0.628 345 A CB -0.474 18.517 19.000 -0.016 0.000 0.814 345 A HN 0.165 nan 8.150 nan 0.000 0.444 346 R N -0.860 119.628 120.500 -0.021 0.000 2.066 346 R HA -0.071 4.268 4.340 -0.000 0.000 0.232 346 R C 1.598 177.889 176.300 -0.015 0.000 1.131 346 R CA 1.516 57.608 56.100 -0.013 0.000 0.955 346 R CB -0.400 29.894 30.300 -0.009 0.000 0.851 346 R HN 0.355 nan 8.270 nan 0.000 0.432 347 L N 1.376 122.583 121.223 -0.026 0.000 2.362 347 L HA -0.038 4.302 4.340 -0.000 0.000 0.219 347 L C 2.255 179.114 176.870 -0.019 0.000 1.134 347 L CA 1.467 56.292 54.840 -0.024 0.000 0.807 347 L CB -0.429 41.608 42.059 -0.036 0.000 0.927 347 L HN 0.212 nan 8.230 nan 0.000 0.447 348 K N -0.504 119.885 120.400 -0.018 0.000 2.007 348 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 348 K C 2.095 178.689 176.600 -0.010 0.000 1.047 348 K CA 1.073 57.351 56.287 -0.014 0.000 0.937 348 K CB -0.128 32.364 32.500 -0.014 0.000 0.718 348 K HN 0.047 nan 8.250 nan 0.000 0.438 349 L N 1.435 122.653 121.223 -0.008 0.000 2.021 349 L HA -0.267 4.073 4.340 -0.000 0.000 0.215 349 L C 2.330 179.198 176.870 -0.004 0.000 1.074 349 L CA 1.730 56.567 54.840 -0.005 0.000 0.760 349 L CB -0.755 41.302 42.059 -0.003 0.000 0.889 349 L HN 0.199 nan 8.230 nan 0.000 0.433 350 S N -0.932 114.766 115.700 -0.004 0.000 2.378 350 S HA -0.330 4.140 4.470 -0.000 0.000 0.221 350 S C 1.859 176.457 174.600 -0.003 0.000 1.037 350 S CA 1.653 59.851 58.200 -0.002 0.000 1.069 350 S CB -0.536 62.662 63.200 -0.003 0.000 1.006 350 S HN 0.553 nan 8.310 nan 0.000 0.423 351 E N 1.119 121.316 120.200 -0.005 0.000 2.068 351 E HA -0.301 4.049 4.350 -0.000 0.000 0.207 351 E C 2.001 178.599 176.600 -0.004 0.000 1.032 351 E CA 1.796 58.193 56.400 -0.004 0.000 0.839 351 E CB -0.257 29.439 29.700 -0.006 0.000 0.758 351 E HN 0.590 nan 8.360 nan 0.000 0.457 352 E N 0.323 120.520 120.200 -0.004 0.000 2.065 352 E HA -0.234 4.115 4.350 -0.000 0.000 0.201 352 E C 2.224 178.823 176.600 -0.002 0.000 1.016 352 E CA 1.191 57.589 56.400 -0.003 0.000 0.818 352 E CB -0.224 29.474 29.700 -0.004 0.000 0.749 352 E HN 0.293 nan 8.360 nan 0.000 0.453 353 L N 1.154 122.376 121.223 -0.002 0.000 1.989 353 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 353 L C 1.344 178.213 176.870 -0.000 0.000 1.071 353 L CA 1.432 56.272 54.840 -0.001 0.000 0.749 353 L CB -0.732 41.327 42.059 0.000 0.000 0.890 353 L HN 0.014 nan 8.230 nan 0.000 0.431 360 P HA 0.179 nan 4.420 nan 0.000 0.276 360 P C -0.484 176.811 177.300 -0.009 0.000 1.235 360 P CA -0.216 62.881 63.100 -0.005 0.000 0.772 360 P CB 0.782 32.478 31.700 -0.007 0.000 0.871 361 K N 3.931 124.327 120.400 -0.006 0.000 2.524 361 K HA 0.056 4.376 4.320 -0.000 0.000 0.279 361 K C -2.081 174.508 176.600 -0.018 0.000 0.993 361 K CA -1.070 55.212 56.287 -0.008 0.000 1.030 361 K CB -0.140 32.359 32.500 -0.001 0.000 0.891 361 K HN 0.320 nan 8.250 nan 0.000 0.488 362 P HA 0.001 nan 4.420 nan 0.000 0.268 362 P C -0.427 176.845 177.300 -0.048 0.000 1.204 362 P CA 0.014 63.090 63.100 -0.039 0.000 0.768 362 P CB 0.236 31.916 31.700 -0.032 0.000 0.842 363 I N -0.644 119.875 120.570 -0.086 0.000 2.371 363 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 363 I C 0.016 176.071 176.117 -0.104 0.000 1.028 363 I CA -0.431 60.800 61.300 -0.115 0.000 1.345 363 I CB 0.789 38.639 38.000 -0.249 0.000 1.407 363 I HN 0.157 nan 8.210 nan 0.000 0.501 364 D N 6.589 126.964 120.400 -0.043 0.000 2.336 364 D HA 0.303 4.942 4.640 -0.000 0.000 0.249 364 D C -0.590 175.715 176.300 0.008 0.000 1.213 364 D CA -0.114 53.877 54.000 -0.014 0.000 0.870 364 D CB 1.294 42.103 40.800 0.015 0.000 1.076 364 D HN 0.380 nan 8.370 nan 0.000 0.483 365 V N 4.898 124.807 119.914 -0.008 0.000 2.398 365 V HA 0.376 4.496 4.120 -0.000 0.000 0.286 365 V C 0.054 176.179 176.094 0.051 0.000 1.026 365 V CA -0.604 61.720 62.300 0.041 0.000 0.868 365 V CB 1.437 33.261 31.823 0.002 0.000 0.982 365 V HN 0.525 nan 8.190 nan 0.000 0.443 366 Q N 3.072 122.920 119.800 0.080 0.000 2.274 366 Q HA 0.551 4.891 4.340 -0.000 0.000 0.268 366 Q C -1.758 174.287 176.000 0.074 0.000 1.015 366 Q CA -0.419 55.423 55.803 0.064 0.000 0.775 366 Q CB 2.576 31.351 28.738 0.062 0.000 1.256 366 Q HN 0.596 nan 8.270 nan 0.000 0.442 367 V N 5.332 125.283 119.914 0.062 0.000 2.350 367 V HA 0.338 4.458 4.120 -0.000 0.000 0.276 367 V C -0.061 176.077 176.094 0.072 0.000 1.028 367 V CA -0.595 61.747 62.300 0.070 0.000 0.860 367 V CB 1.167 33.025 31.823 0.057 0.000 0.990 367 V HN 0.667 nan 8.190 nan 0.000 0.453 368 I N 5.176 125.800 120.570 0.089 0.000 2.371 368 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 368 I C 0.650 176.824 176.117 0.096 0.000 1.028 368 I CA 0.210 61.571 61.300 0.101 0.000 1.345 368 I CB 1.334 39.414 38.000 0.133 0.000 1.407 368 I HN 0.727 nan 8.210 nan 0.000 0.501 369 T N 4.211 118.802 114.554 0.061 0.000 2.887 369 T HA 0.751 5.101 4.350 -0.000 0.000 0.288 369 T C -0.490 174.202 174.700 -0.014 0.000 1.021 369 T CA -0.605 61.480 62.100 -0.024 0.000 1.000 369 T CB 2.470 71.322 68.868 -0.027 0.000 1.034 369 T HN 0.793 nan 8.240 nan 0.000 0.467 370 H N 0.188 119.195 119.070 -0.105 0.000 2.933 370 H HA 0.384 4.940 4.556 -0.001 0.000 0.310 370 H C -0.365 174.849 175.328 -0.190 0.000 1.351 370 H CA -0.742 55.196 56.048 -0.184 0.000 1.137 370 H CB 0.455 30.157 29.762 -0.100 0.000 1.853 370 H HN 0.604 nan 8.280 nan 0.000 0.539 371 H N 0.396 119.515 119.070 0.081 0.000 2.529 371 H HA 0.108 4.664 4.556 -0.000 0.000 0.277 371 H C 0.926 176.202 175.328 -0.086 0.000 0.999 371 H CA 0.753 56.777 56.048 -0.040 0.000 1.256 371 H CB 0.471 30.209 29.762 -0.039 0.000 1.402 371 H HN 0.338 nan 8.280 nan 0.000 0.566 372 M N 0.524 120.208 119.600 0.140 0.000 2.637 372 M HA 0.127 4.607 4.480 -0.000 0.000 0.286 372 M C 1.396 177.691 176.300 -0.009 0.000 1.246 372 M CA -0.013 55.263 55.300 -0.040 0.000 0.978 372 M CB 0.091 32.420 32.600 -0.451 0.000 1.417 372 M HN 0.170 nan 8.290 nan 0.000 0.487 373 Q N 0.687 120.336 119.800 -0.250 0.000 2.050 373 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 373 Q C 2.150 178.017 176.000 -0.222 0.000 0.980 373 Q CA 1.574 57.188 55.803 -0.315 0.000 0.840 373 Q CB 0.008 28.490 28.738 -0.427 0.000 0.898 373 Q HN 0.489 nan 8.270 nan 0.000 0.424 374 R N -0.263 120.048 120.500 -0.315 0.000 2.096 374 R HA -0.177 4.163 4.340 -0.000 0.000 0.240 374 R C 0.294 176.228 176.300 -0.610 0.000 1.139 374 R CA 1.551 57.324 56.100 -0.545 0.000 0.952 374 R CB 0.043 29.885 30.300 -0.763 0.000 0.854 374 R HN 0.299 nan 8.270 nan 0.000 0.436 375 Y N -1.126 119.183 120.300 0.014 0.000 2.617 375 Y HA 0.382 4.932 4.550 -0.000 0.000 0.328 375 Y C 1.023 177.046 175.900 0.205 0.000 0.946 375 Y CA -0.365 57.797 58.100 0.103 0.000 1.241 375 Y CB 0.903 39.422 38.460 0.098 0.000 1.226 375 Y HN 0.138 nan 8.280 nan 0.000 0.582 376 A N -0.181 122.776 122.820 0.229 0.000 1.917 376 A HA -0.168 4.151 4.320 -0.000 0.000 0.219 376 A C 2.116 179.855 177.584 0.257 0.000 1.182 376 A CA 2.241 54.440 52.037 0.269 0.000 0.633 376 A CB -0.737 18.381 19.000 0.197 0.000 0.819 376 A HN 0.379 nan 8.150 nan 0.000 0.448 377 V N -2.270 117.770 119.914 0.210 0.000 2.261 377 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 377 V C 2.181 178.365 176.094 0.151 0.000 1.047 377 V CA 2.012 64.398 62.300 0.144 0.000 1.015 377 V CB -1.089 30.821 31.823 0.144 0.000 0.642 377 V HN 0.852 nan 8.190 nan 0.000 0.446 378 W N 0.153 121.522 121.300 0.116 0.000 2.335 378 W HA -0.274 4.385 4.660 -0.001 0.000 0.311 378 W C 2.389 178.952 176.519 0.073 0.000 1.213 378 W CA 2.080 59.471 57.345 0.077 0.000 1.274 378 W CB -0.494 29.007 29.460 0.068 0.000 1.148 378 W HN 0.301 nan 8.180 nan 0.000 0.498 379 F N 1.066 121.183 119.950 0.277 0.000 2.095 379 F HA -0.091 4.436 4.527 -0.001 0.000 0.298 379 F C 2.302 178.015 175.800 -0.146 0.000 1.104 379 F CA 2.677 60.747 58.000 0.117 0.000 1.232 379 F CB -1.079 38.041 39.000 0.200 0.000 0.987 379 F HN -0.097 nan 8.300 nan 0.000 0.475 380 G N -0.431 108.239 108.800 -0.216 0.000 2.440 380 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 380 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 380 G C 1.935 176.540 174.900 -0.493 0.000 1.154 380 G CA 0.773 45.618 45.100 -0.424 0.000 0.767 380 G HN 0.668 nan 8.290 nan 0.000 0.552 381 G N 0.379 108.912 108.800 -0.446 0.000 2.446 381 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.217 381 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.217 381 G C 2.112 176.605 174.900 -0.679 0.000 1.168 381 G CA 1.680 46.477 45.100 -0.505 0.000 0.771 381 G HN 0.521 nan 8.290 nan 0.000 0.551 382 S N -0.442 114.705 115.700 -0.921 0.000 2.368 382 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 382 S C 2.501 176.755 174.600 -0.576 0.000 1.030 382 S CA 1.639 59.313 58.200 -0.875 0.000 0.999 382 S CB -0.249 62.292 63.200 -1.098 0.000 0.844 382 S HN 0.173 nan 8.310 nan 0.000 0.459 383 M N 0.915 120.141 119.600 -0.624 0.000 2.099 383 M HA 0.069 4.549 4.480 -0.000 0.000 0.262 383 M C 2.191 178.302 176.300 -0.315 0.000 1.067 383 M CA 1.258 56.275 55.300 -0.472 0.000 1.124 383 M CB -1.586 30.647 32.600 -0.612 0.000 1.353 383 M HN 0.352 nan 8.290 nan 0.000 0.410 384 L N -0.336 120.675 121.223 -0.354 0.000 2.056 384 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 384 L C 2.460 179.206 176.870 -0.207 0.000 1.078 384 L CA 1.107 55.819 54.840 -0.214 0.000 0.749 384 L CB -0.874 40.981 42.059 -0.340 0.000 0.901 384 L HN 0.249 nan 8.230 nan 0.000 0.433 385 A N -1.300 121.183 122.820 -0.561 0.000 2.209 385 A HA -0.062 4.258 4.320 -0.000 0.000 0.212 385 A C 2.260 179.547 177.584 -0.495 0.000 1.158 385 A CA 1.080 52.468 52.037 -1.083 0.000 0.742 385 A CB -0.305 17.922 19.000 -1.290 0.000 0.790 385 A HN 0.330 nan 8.150 nan 0.000 0.472 386 S N -0.208 115.349 115.700 -0.237 0.000 2.593 386 S HA 0.040 4.510 4.470 -0.000 0.000 0.217 386 S C 1.009 175.638 174.600 0.049 0.000 0.966 386 S CA 0.676 58.839 58.200 -0.062 0.000 0.914 386 S CB -0.198 62.953 63.200 -0.082 0.000 0.776 386 S HN 0.811 nan 8.310 nan 0.000 0.523 387 T N -0.520 114.088 114.554 0.090 0.000 2.929 387 T HA 0.411 4.761 4.350 -0.000 0.000 0.284 387 T C -2.331 172.508 174.700 0.232 0.000 1.014 387 T CA -2.000 60.187 62.100 0.144 0.000 1.051 387 T CB 1.436 70.401 68.868 0.162 0.000 1.028 387 T HN -0.227 nan 8.240 nan 0.000 0.485 388 P HA -0.075 nan 4.420 nan 0.000 0.216 388 P C 1.399 178.765 177.300 0.109 0.000 1.150 388 P CA 0.945 64.129 63.100 0.139 0.000 0.837 388 P CB 0.125 31.850 31.700 0.041 0.000 0.786 389 E N -1.221 119.014 120.200 0.058 0.000 2.097 389 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 389 E C 1.788 178.150 176.600 -0.397 0.000 1.000 389 E CA 0.896 57.246 56.400 -0.083 0.000 0.804 389 E CB -0.642 29.089 29.700 0.053 0.000 0.740 389 E HN 0.109 nan 8.360 nan 0.000 0.454 390 F N 0.262 119.882 119.950 -0.549 0.000 2.120 390 F HA -0.282 4.245 4.527 -0.001 0.000 0.300 390 F C 1.590 176.987 175.800 -0.671 0.000 1.095 390 F CA 1.736 59.209 58.000 -0.878 0.000 1.249 390 F CB -0.535 38.149 39.000 -0.527 0.000 0.995 390 F HN 0.110 nan 8.300 nan 0.000 0.480 391 Y N 0.562 120.598 120.300 -0.440 0.000 2.352 391 Y HA -0.194 4.356 4.550 -0.000 0.000 0.292 391 Y C 2.538 178.231 175.900 -0.345 0.000 1.136 391 Y CA 1.635 59.449 58.100 -0.476 0.000 1.227 391 Y CB -0.737 37.509 38.460 -0.357 0.000 0.991 391 Y HN 0.227 nan 8.280 nan 0.000 0.545 392 Q N -0.462 119.218 119.800 -0.200 0.000 2.046 392 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 392 Q C 2.356 178.224 176.000 -0.220 0.000 0.975 392 Q CA 2.073 57.783 55.803 -0.155 0.000 0.836 392 Q CB -0.332 28.330 28.738 -0.126 0.000 0.896 392 Q HN 0.521 nan 8.270 nan 0.000 0.428 393 V N -2.347 117.324 119.914 -0.406 0.000 3.129 393 V HA 0.042 4.161 4.120 -0.000 0.000 0.259 393 V C 1.114 176.973 176.094 -0.390 0.000 1.116 393 V CA -0.249 61.828 62.300 -0.371 0.000 1.127 393 V CB -0.694 30.851 31.823 -0.465 0.000 0.742 393 V HN 0.215 nan 8.190 nan 0.000 0.474 394 C N 1.642 120.649 119.300 -0.488 0.000 2.703 394 C HA 0.257 4.716 4.460 -0.000 0.000 0.411 394 C C 0.742 175.577 174.990 -0.257 0.000 1.290 394 C CA -0.049 58.746 59.018 -0.371 0.000 2.054 394 C CB -0.926 26.634 27.740 -0.299 0.000 2.732 394 C HN 0.675 nan 8.230 nan 0.000 0.650 395 H N 0.525 119.660 119.070 0.107 0.000 2.620 395 H HA 0.377 4.932 4.556 -0.001 0.000 0.313 395 H C 0.719 176.135 175.328 0.147 0.000 1.075 395 H CA -0.003 56.122 56.048 0.128 0.000 1.397 395 H CB 0.619 30.487 29.762 0.177 0.000 1.446 395 H HN 0.741 nan 8.280 nan 0.000 0.493 396 T N -0.564 114.095 114.554 0.175 0.000 2.874 396 T HA 0.106 4.456 4.350 -0.000 0.000 0.281 396 T C 1.367 176.073 174.700 0.010 0.000 0.994 396 T CA -1.084 61.075 62.100 0.098 0.000 1.015 396 T CB 1.613 70.537 68.868 0.093 0.000 1.028 396 T HN 0.678 nan 8.240 nan 0.000 0.523 397 K N 0.598 121.024 120.400 0.044 0.000 2.147 397 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 397 K C 2.258 178.804 176.600 -0.090 0.000 1.049 397 K CA 1.149 57.366 56.287 -0.116 0.000 0.936 397 K CB -0.122 32.453 32.500 0.126 0.000 0.722 397 K HN 0.676 nan 8.250 nan 0.000 0.446 398 K N 0.468 120.861 120.400 -0.011 0.000 2.026 398 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 398 K C 1.302 177.883 176.600 -0.032 0.000 1.048 398 K CA 2.001 58.285 56.287 -0.004 0.000 0.929 398 K CB -0.034 32.479 32.500 0.023 0.000 0.713 398 K HN 0.179 nan 8.250 nan 0.000 0.439 399 D N -0.426 119.958 120.400 -0.027 0.000 2.144 399 D HA -0.162 4.477 4.640 -0.000 0.000 0.200 399 D C 1.677 177.912 176.300 -0.108 0.000 0.978 399 D CA 0.824 54.801 54.000 -0.039 0.000 0.833 399 D CB -0.278 40.532 40.800 0.017 0.000 0.961 399 D HN 0.285 nan 8.370 nan 0.000 0.470 400 Y N 1.743 121.840 120.300 -0.337 0.000 2.165 400 Y HA -0.202 4.348 4.550 -0.001 0.000 0.286 400 Y C 2.116 177.834 175.900 -0.304 0.000 1.155 400 Y CA 1.727 59.544 58.100 -0.472 0.000 1.164 400 Y CB 0.073 37.858 38.460 -1.126 0.000 0.978 400 Y HN -0.054 nan 8.280 nan 0.000 0.513 401 E N -0.299 119.821 120.200 -0.134 0.000 2.072 401 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 401 E C 2.043 178.559 176.600 -0.139 0.000 0.982 401 E CA 1.380 57.713 56.400 -0.111 0.000 0.803 401 E CB -0.012 29.677 29.700 -0.018 0.000 0.755 401 E HN 0.605 nan 8.360 nan 0.000 0.453 402 E N -0.142 119.991 120.200 -0.111 0.000 2.158 402 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 402 E C 1.825 178.356 176.600 -0.115 0.000 0.982 402 E CA 0.685 57.031 56.400 -0.090 0.000 0.823 402 E CB 0.271 29.939 29.700 -0.054 0.000 0.766 402 E HN 0.270 nan 8.360 nan 0.000 0.468 403 I N -0.653 119.827 120.570 -0.150 0.000 3.172 403 I HA 0.197 4.366 4.170 -0.000 0.000 0.278 403 I C 0.979 176.965 176.117 -0.219 0.000 1.174 403 I CA 0.370 61.580 61.300 -0.151 0.000 1.445 403 I CB 0.756 38.687 38.000 -0.116 0.000 1.175 403 I HN 0.089 nan 8.210 nan 0.000 0.447 404 G N 1.200 109.784 108.800 -0.359 0.000 2.440 404 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.684 404 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.684 404 G C -2.506 172.054 174.900 -0.566 0.000 1.309 404 G CA -0.429 44.383 45.100 -0.482 0.000 0.931 404 G HN -0.135 nan 8.290 nan 0.000 0.612 405 P HA -0.091 nan 4.420 nan 0.000 0.225 405 P C 1.985 179.206 177.300 -0.131 0.000 1.148 405 P CA 1.971 64.934 63.100 -0.228 0.000 0.779 405 P CB -0.108 31.550 31.700 -0.070 0.000 0.780 406 S N 1.094 116.694 115.700 -0.167 0.000 2.419 406 S HA -0.185 4.285 4.470 -0.000 0.000 0.235 406 S C 2.102 176.622 174.600 -0.134 0.000 1.019 406 S CA 1.236 59.359 58.200 -0.129 0.000 0.982 406 S CB -1.773 61.357 63.200 -0.116 0.000 0.789 406 S HN 0.347 nan 8.310 nan 0.000 0.490 407 I N -0.745 119.718 120.570 -0.178 0.000 2.567 407 I HA -0.040 4.130 4.170 -0.000 0.000 0.257 407 I C 1.857 177.679 176.117 -0.492 0.000 1.184 407 I CA 0.943 62.088 61.300 -0.259 0.000 1.451 407 I CB -1.006 36.847 38.000 -0.246 0.000 1.089 407 I HN 0.279 nan 8.210 nan 0.000 0.441 408 C N 1.098 120.217 119.300 -0.302 0.000 2.576 408 C HA 0.156 4.615 4.460 -0.000 0.000 0.267 408 C C 2.721 177.661 174.990 -0.082 0.000 1.364 408 C CA 0.053 58.939 59.018 -0.220 0.000 1.723 408 C CB -1.609 26.159 27.740 0.046 0.000 1.778 408 C HN 0.497 nan 8.230 nan 0.000 0.572 409 R N -0.018 120.440 120.500 -0.069 0.000 2.115 409 R HA -0.069 4.271 4.340 -0.000 0.000 0.230 409 R C 0.642 176.993 176.300 0.085 0.000 1.111 409 R CA 0.972 57.069 56.100 -0.006 0.000 0.976 409 R CB -0.160 30.128 30.300 -0.020 0.000 0.870 409 R HN 0.584 nan 8.270 nan 0.000 0.445 410 H N 0.180 119.245 119.070 -0.007 0.000 2.529 410 H HA 0.331 4.886 4.556 -0.000 0.000 0.348 410 H C -1.248 174.200 175.328 0.201 0.000 1.079 410 H CA -0.894 55.198 56.048 0.074 0.000 1.198 410 H CB 0.820 30.618 29.762 0.061 0.000 1.521 410 H HN -0.091 nan 8.280 nan 0.000 0.514 411 N N 6.953 125.431 118.700 -0.370 0.000 2.623 411 N HA 0.195 4.934 4.740 -0.000 0.000 0.256 411 N C -2.820 172.535 175.510 -0.258 0.000 1.045 411 N CA -1.416 51.464 53.050 -0.284 0.000 0.863 411 N CB 1.928 40.128 38.487 -0.479 0.000 1.182 411 N HN 0.475 nan 8.380 nan 0.000 0.523 412 P HA -0.037 nan 4.420 nan 0.000 0.266 412 P C 0.347 177.856 177.300 0.349 0.000 1.195 412 P CA -0.063 63.102 63.100 0.109 0.000 0.768 412 P CB 0.891 32.696 31.700 0.175 0.000 0.838 413 V N 4.853 124.930 119.914 0.271 0.000 3.051 413 V HA 0.526 4.646 4.120 -0.000 0.000 0.306 413 V C -0.168 176.118 176.094 0.320 0.000 1.083 413 V CA 0.411 62.823 62.300 0.186 0.000 1.104 413 V CB -0.355 31.362 31.823 -0.177 0.000 1.027 413 V HN 0.604 nan 8.190 nan 0.000 0.483 414 F N 1.712 121.694 119.950 0.054 0.000 2.817 414 F HA 0.819 5.346 4.527 -0.000 0.000 0.317 414 F C 0.434 176.288 175.800 0.090 0.000 1.168 414 F CA -0.112 57.919 58.000 0.050 0.000 0.911 414 F CB 1.224 40.228 39.000 0.008 0.000 1.337 414 F HN 0.989 nan 8.300 nan 0.000 0.464 415 G N -0.052 108.824 108.800 0.127 0.000 2.253 415 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.209 415 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.209 415 G C 0.112 175.058 174.900 0.077 0.000 0.997 415 G CA 0.193 45.346 45.100 0.087 0.000 0.640 415 G HN 1.025 nan 8.290 nan 0.000 0.496 416 V N 1.277 121.215 119.914 0.041 0.000 2.543 416 V HA 0.446 4.566 4.120 -0.000 0.000 0.232 416 V C 1.769 177.817 176.094 -0.078 0.000 1.087 416 V CA 1.130 63.367 62.300 -0.104 0.000 1.113 416 V CB -0.307 31.489 31.823 -0.046 0.000 0.779 416 V HN 0.327 nan 8.190 nan 0.000 0.495 417 M N 1.100 120.693 119.600 -0.011 0.000 2.217 417 M HA 0.418 4.898 4.480 -0.000 0.000 0.354 417 M C -0.035 176.271 176.300 0.011 0.000 1.225 417 M CA 0.912 56.210 55.300 -0.004 0.000 1.137 417 M CB 0.971 33.584 32.600 0.021 0.000 1.576 417 M HN 0.549 nan 8.290 nan 0.000 0.461 418 S N 0.000 115.698 115.700 -0.003 0.000 2.498 418 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 418 S CA 0.000 58.203 58.200 0.005 0.000 1.107 418 S CB 0.000 63.209 63.200 0.015 0.000 0.593 418 S HN 0.000 nan 8.310 nan 0.000 0.517