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 1yve_1_L DATA FIRST_RESID 83 DATA SEQUENCE ATTFDFDSSV FKKEKVTLSG HDEYIVRGGR NLFPLLPDAF KGIKQIGVIG DATA SEQUENCE WGSQAPAQAQ NLKDSLTEAK SDVVVKIGLR KGSNSFAEAR AAGFSEENGT DATA SEQUENCE LGDMWETISG SDLVLLLISD SAQADNYEKV FSHMKPNSIL GLSHGFLLGH DATA SEQUENCE LQSLGQDFPK NISVIAVCPK GMGPSVRRLY VQGKEVNGAG INSSFAVHQD DATA SEQUENCE VDGRATDVAL GWSIALGSPF TFATTLEQEY KSDIFGERGI LLGAVHGIVE DATA SEQUENCE CLFRRYTESG MSEDLAYKNT VECITGVISK TISTKGMLAL YNSLSEEGKK DATA SEQUENCE DFQAAYSASY YPSMDILYEC YEDVASGSEI RSVVLAGRRF YEKEGLPAFP DATA SEQUENCE MGKIDQTRMW KVGEKVRSVR PAGDLGPLYP FTAGVYVALM MAQIEILRKK DATA SEQUENCE GHSYSEIINE SVIEAVDSLN PFMHARGVSF MVDNCSTTAR LGSRKWAPRF DATA SEQUENCE DYILSQQALV AVDNGAPINQ DLISNFLSDP VHEAIGVCAQ LRPSVDISVT DATA SEQUENCE ADADFVRPEL RQA 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 83 A HA 0.000 nan 4.320 nan 0.000 0.244 83 A C 0.000 177.378 177.584 -0.343 0.000 1.274 83 A CA 0.000 51.891 52.037 -0.243 0.000 0.836 83 A CB 0.000 18.800 19.000 -0.334 0.000 0.831 84 T N -1.833 112.490 114.554 -0.385 0.000 3.018 84 T HA 0.321 4.673 4.350 0.003 0.000 0.246 84 T C 0.790 175.240 174.700 -0.416 0.000 1.026 84 T CA 1.274 63.195 62.100 -0.299 0.000 1.081 84 T CB 0.084 68.829 68.868 -0.205 0.000 0.970 84 T HN 0.725 nan 8.240 nan 0.000 0.475 85 T N 2.020 116.256 114.554 -0.529 0.000 2.925 85 T HA 0.688 5.039 4.350 0.003 0.000 0.285 85 T C -1.494 172.782 174.700 -0.706 0.000 1.021 85 T CA -0.441 61.452 62.100 -0.345 0.000 1.042 85 T CB 0.977 69.814 68.868 -0.053 0.000 1.037 85 T HN 0.224 nan 8.240 nan 0.000 0.481 86 F N 1.262 121.317 119.950 0.174 0.000 2.539 86 F HA 0.448 4.976 4.527 0.002 0.000 0.318 86 F C 0.233 176.200 175.800 0.278 0.000 1.135 86 F CA -1.153 56.947 58.000 0.167 0.000 0.915 86 F CB 1.547 40.605 39.000 0.096 0.000 1.176 86 F HN 0.386 nan 8.300 nan 0.000 0.440 87 D N 2.172 122.762 120.400 0.317 0.000 2.387 87 D HA 0.703 5.344 4.640 0.003 0.000 0.255 87 D C -0.787 175.688 176.300 0.292 0.000 1.081 87 D CA 0.039 54.133 54.000 0.158 0.000 0.994 87 D CB 1.592 42.316 40.800 -0.125 0.000 1.127 87 D HN 0.304 nan 8.370 nan 0.000 0.513 88 F N -1.652 118.349 119.950 0.086 0.000 2.926 88 F HA 0.491 5.017 4.527 -0.001 0.000 0.321 88 F C -1.777 174.078 175.800 0.092 0.000 1.168 88 F CA -0.993 57.093 58.000 0.142 0.000 0.890 88 F CB 1.111 40.301 39.000 0.317 0.000 1.357 88 F HN 0.015 nan 8.300 nan 0.000 0.468 89 D N 0.617 121.173 120.400 0.259 0.000 2.819 89 D HA 0.470 5.112 4.640 0.003 0.000 0.232 89 D C -1.627 174.833 176.300 0.267 0.000 1.160 89 D CA -0.378 53.696 54.000 0.123 0.000 0.858 89 D CB 2.388 43.218 40.800 0.050 0.000 1.610 89 D HN 0.620 nan 8.370 nan 0.000 0.481 90 S N -0.403 115.424 115.700 0.210 0.000 2.521 90 S HA 0.339 4.810 4.470 0.003 0.000 0.295 90 S C 0.617 175.276 174.600 0.099 0.000 1.098 90 S CA -0.539 57.790 58.200 0.214 0.000 0.999 90 S CB 1.189 64.586 63.200 0.329 0.000 1.034 90 S HN 0.378 nan 8.310 nan 0.000 0.483 91 S N 3.073 118.802 115.700 0.048 0.000 2.556 91 S HA 0.172 4.643 4.470 0.003 0.000 0.216 91 S C 0.897 175.444 174.600 -0.089 0.000 0.970 91 S CA 0.055 58.249 58.200 -0.009 0.000 0.912 91 S CB 0.205 63.403 63.200 -0.005 0.000 0.790 91 S HN 0.472 nan 8.310 nan 0.000 0.504 92 V N -0.356 119.450 119.914 -0.181 0.000 2.996 92 V HA 0.428 4.550 4.120 0.003 0.000 0.235 92 V C 0.098 175.858 176.094 -0.556 0.000 1.205 92 V CA 0.254 62.272 62.300 -0.470 0.000 1.225 92 V CB -0.260 31.070 31.823 -0.822 0.000 0.995 92 V HN 0.411 nan 8.190 nan 0.000 0.484 93 F N 0.680 120.649 119.950 0.032 0.000 2.450 93 F HA 0.523 5.060 4.527 0.017 0.000 0.328 93 F C 0.325 176.167 175.800 0.070 0.000 1.068 93 F CA -1.053 56.974 58.000 0.046 0.000 1.007 93 F CB 0.756 39.782 39.000 0.043 0.000 1.251 93 F HN -0.195 nan 8.300 nan 0.000 0.492 94 K N 2.223 122.790 120.400 0.279 0.000 2.248 94 K HA 0.246 4.568 4.320 0.003 0.000 0.281 94 K C -0.686 176.042 176.600 0.213 0.000 1.054 94 K CA -0.576 55.823 56.287 0.185 0.000 0.903 94 K CB 0.766 33.345 32.500 0.132 0.000 1.077 94 K HN 0.678 nan 8.250 nan 0.000 0.474 95 K N 4.053 124.566 120.400 0.188 0.000 2.143 95 K HA 0.129 4.451 4.320 0.003 0.000 0.272 95 K C -0.983 175.729 176.600 0.187 0.000 1.001 95 K CA -0.449 55.965 56.287 0.212 0.000 0.915 95 K CB 0.870 33.416 32.500 0.077 0.000 1.047 95 K HN 0.792 nan 8.250 nan 0.000 0.458 96 E N 2.903 123.226 120.200 0.206 0.000 2.393 96 E HA 0.296 4.648 4.350 0.003 0.000 0.273 96 E C -1.430 175.185 176.600 0.024 0.000 0.918 96 E CA -1.241 55.231 56.400 0.120 0.000 0.773 96 E CB 1.777 31.515 29.700 0.064 0.000 1.275 96 E HN 0.351 nan 8.360 nan 0.000 0.451 97 K N 1.107 121.426 120.400 -0.135 0.000 2.098 97 K HA 0.473 4.794 4.320 0.003 0.000 0.258 97 K C -0.902 175.548 176.600 -0.250 0.000 0.973 97 K CA -0.703 55.341 56.287 -0.405 0.000 0.898 97 K CB 1.526 33.752 32.500 -0.457 0.000 1.057 97 K HN 0.496 nan 8.250 nan 0.000 0.447 98 V N -0.461 119.291 119.914 -0.270 0.000 2.733 98 V HA 0.405 4.527 4.120 0.003 0.000 0.306 98 V C -0.797 175.195 176.094 -0.169 0.000 1.084 98 V CA -0.875 61.306 62.300 -0.197 0.000 0.905 98 V CB 1.562 33.256 31.823 -0.216 0.000 1.010 98 V HN 0.723 nan 8.190 nan 0.000 0.424 99 T N 6.320 120.792 114.554 -0.136 0.000 2.770 99 T HA 0.641 4.993 4.350 0.003 0.000 0.297 99 T C -0.299 174.344 174.700 -0.095 0.000 0.997 99 T CA -0.141 61.898 62.100 -0.101 0.000 0.949 99 T CB 0.520 69.329 68.868 -0.098 0.000 0.941 99 T HN 0.610 nan 8.240 nan 0.000 0.457 100 L N 2.912 124.100 121.223 -0.058 0.000 2.295 100 L HA 0.441 4.783 4.340 0.003 0.000 0.281 100 L C 0.872 177.688 176.870 -0.089 0.000 1.018 100 L CA -0.775 53.990 54.840 -0.125 0.000 0.841 100 L CB 1.389 43.380 42.059 -0.114 0.000 1.218 100 L HN 0.808 nan 8.230 nan 0.000 0.424 101 S N 3.008 118.605 115.700 -0.172 0.000 3.628 101 S HA -0.202 4.270 4.470 0.003 0.000 0.373 101 S C 1.255 175.853 174.600 -0.003 0.000 0.968 101 S CA 1.047 59.191 58.200 -0.092 0.000 1.215 101 S CB -1.006 62.093 63.200 -0.169 0.000 0.912 101 S HN 1.389 nan 8.310 nan 0.000 0.495 102 G N 0.453 109.196 108.800 -0.094 0.000 2.189 102 G HA2 -0.293 3.668 3.960 0.003 0.000 0.267 102 G HA3 -0.293 3.668 3.960 0.003 0.000 0.267 102 G C -0.286 174.442 174.900 -0.287 0.000 0.975 102 G CA 0.752 45.735 45.100 -0.195 0.000 0.644 102 G HN 1.035 nan 8.290 nan 0.000 0.537 103 H N 1.274 120.340 119.070 -0.007 0.000 2.541 103 H HA 0.484 5.041 4.556 0.002 0.000 0.316 103 H C -0.552 174.762 175.328 -0.024 0.000 1.043 103 H CA -0.778 55.278 56.048 0.014 0.000 1.232 103 H CB 0.999 30.812 29.762 0.085 0.000 1.406 103 H HN 0.131 nan 8.280 nan 0.000 0.469 104 D N 3.131 123.556 120.400 0.041 0.000 2.350 104 D HA 0.147 4.788 4.640 0.003 0.000 0.249 104 D C -0.006 176.268 176.300 -0.043 0.000 1.119 104 D CA 0.185 54.142 54.000 -0.071 0.000 0.886 104 D CB 1.280 42.008 40.800 -0.120 0.000 1.195 104 D HN 0.607 nan 8.370 nan 0.000 0.437 105 E N 0.773 120.889 120.200 -0.140 0.000 2.314 105 E HA 0.287 4.638 4.350 0.003 0.000 0.272 105 E C -1.115 175.408 176.600 -0.128 0.000 0.884 105 E CA -0.725 55.682 56.400 0.010 0.000 0.753 105 E CB 1.584 31.344 29.700 0.100 0.000 1.213 105 E HN 0.277 nan 8.360 nan 0.000 0.432 106 Y N 2.287 122.708 120.300 0.201 0.000 2.342 106 Y HA 0.505 5.057 4.550 0.003 0.000 0.334 106 Y C 0.385 176.552 175.900 0.445 0.000 1.067 106 Y CA -0.662 57.561 58.100 0.204 0.000 1.128 106 Y CB 0.821 39.282 38.460 0.002 0.000 1.200 106 Y HN 0.382 nan 8.280 nan 0.000 0.464 107 I N -1.129 119.725 120.570 0.473 0.000 3.264 107 I HA 0.867 5.039 4.170 0.003 0.000 0.315 107 I C -1.647 174.739 176.117 0.448 0.000 1.154 107 I CA -1.404 60.208 61.300 0.520 0.000 0.962 107 I CB 2.394 40.593 38.000 0.330 0.000 1.265 107 I HN 0.185 nan 8.210 nan 0.000 0.463 108 V N 2.659 122.797 119.914 0.374 0.000 2.409 108 V HA 0.484 4.606 4.120 0.003 0.000 0.290 108 V C 0.013 176.216 176.094 0.181 0.000 1.017 108 V CA -0.533 61.909 62.300 0.237 0.000 0.841 108 V CB 1.337 33.230 31.823 0.117 0.000 1.003 108 V HN 0.660 nan 8.190 nan 0.000 0.426 109 R N 2.427 123.019 120.500 0.153 0.000 2.539 109 R HA 0.510 4.852 4.340 0.003 0.000 0.275 109 R C 0.752 177.101 176.300 0.081 0.000 1.077 109 R CA 0.063 56.244 56.100 0.136 0.000 1.097 109 R CB 1.141 31.499 30.300 0.097 0.000 1.018 109 R HN 0.858 nan 8.270 nan 0.000 0.483 110 G N -0.349 108.497 108.800 0.076 0.000 2.532 110 G HA2 0.614 4.575 3.960 0.003 0.000 0.291 110 G HA3 0.614 4.575 3.960 0.003 0.000 0.291 110 G C -0.480 174.417 174.900 -0.005 0.000 1.349 110 G CA -0.250 44.870 45.100 0.032 0.000 1.038 110 G HN 0.741 nan 8.290 nan 0.000 0.518 111 G N -1.894 106.869 108.800 -0.062 0.000 2.322 111 G HA2 0.165 4.126 3.960 0.003 0.000 0.289 111 G HA3 0.165 4.126 3.960 0.003 0.000 0.289 111 G C 0.285 174.911 174.900 -0.456 0.000 1.687 111 G CA -0.550 44.447 45.100 -0.171 0.000 0.944 111 G HN 0.563 nan 8.290 nan 0.000 0.718 112 R N 0.608 120.751 120.500 -0.595 0.000 2.148 112 R HA -0.107 4.234 4.340 0.003 0.000 0.227 112 R C 2.479 178.321 176.300 -0.763 0.000 1.103 112 R CA 1.374 56.801 56.100 -1.122 0.000 0.983 112 R CB -0.087 29.860 30.300 -0.588 0.000 0.874 112 R HN 0.707 nan 8.270 nan 0.000 0.451 113 N N 1.328 119.810 118.700 -0.362 0.000 2.443 113 N HA -0.176 4.565 4.740 0.003 0.000 0.184 113 N C 1.448 176.894 175.510 -0.106 0.000 1.037 113 N CA 1.103 54.048 53.050 -0.174 0.000 0.896 113 N CB -0.233 38.196 38.487 -0.096 0.000 0.959 113 N HN 0.302 nan 8.380 nan 0.000 0.442 114 L N -0.809 120.333 121.223 -0.134 0.000 2.558 114 L HA 0.131 4.473 4.340 0.003 0.000 0.225 114 L C 1.450 178.472 176.870 0.254 0.000 1.128 114 L CA -0.063 54.824 54.840 0.078 0.000 0.868 114 L CB -0.376 41.773 42.059 0.148 0.000 1.006 114 L HN -0.137 nan 8.230 nan 0.000 0.454 115 F N 0.898 120.907 119.950 0.098 0.000 2.202 115 F HA -0.085 4.442 4.527 -0.000 0.000 0.301 115 F C -0.136 175.710 175.800 0.076 0.000 1.082 115 F CA 0.412 58.471 58.000 0.098 0.000 1.313 115 F CB -2.322 36.736 39.000 0.098 0.000 1.024 115 F HN 0.141 nan 8.300 nan 0.000 0.495 116 P HA -0.107 nan 4.420 nan 0.000 0.225 116 P C 1.779 179.128 177.300 0.082 0.000 1.148 116 P CA 1.107 64.286 63.100 0.133 0.000 0.779 116 P CB -0.104 31.649 31.700 0.087 0.000 0.780 117 L N -1.785 119.493 121.223 0.090 0.000 2.478 117 L HA -0.051 4.290 4.340 0.003 0.000 0.223 117 L C 2.106 178.940 176.870 -0.060 0.000 1.140 117 L CA 0.499 55.322 54.840 -0.028 0.000 0.842 117 L CB -0.690 41.320 42.059 -0.081 0.000 0.953 117 L HN -0.003 nan 8.230 nan 0.000 0.452 118 L N 0.069 121.307 121.223 0.025 0.000 2.042 118 L HA -0.181 4.161 4.340 0.003 0.000 0.210 118 L C -0.130 176.634 176.870 -0.177 0.000 1.076 118 L CA 1.548 56.297 54.840 -0.152 0.000 0.749 118 L CB -1.786 40.221 42.059 -0.086 0.000 0.893 118 L HN 0.227 nan 8.230 nan 0.000 0.432 119 P HA -0.153 nan 4.420 nan 0.000 0.215 119 P C 0.921 178.232 177.300 0.018 0.000 1.153 119 P CA 1.370 64.502 63.100 0.052 0.000 0.853 119 P CB 0.029 31.760 31.700 0.051 0.000 0.788 120 D N -0.843 119.525 120.400 -0.052 0.000 2.097 120 D HA -0.111 4.530 4.640 0.003 0.000 0.195 120 D C 2.039 178.292 176.300 -0.078 0.000 0.989 120 D CA 1.592 55.549 54.000 -0.072 0.000 0.827 120 D CB -0.931 39.787 40.800 -0.137 0.000 0.966 120 D HN 0.011 nan 8.370 nan 0.000 0.456 121 A N 0.226 122.942 122.820 -0.172 0.000 1.978 121 A HA -0.155 4.166 4.320 0.003 0.000 0.220 121 A C 1.344 178.945 177.584 0.029 0.000 1.170 121 A CA 0.955 52.913 52.037 -0.130 0.000 0.636 121 A CB -0.637 18.274 19.000 -0.149 0.000 0.810 121 A HN 0.156 nan 8.150 nan 0.000 0.448 122 F N 1.129 121.124 119.950 0.074 0.000 2.660 122 F HA 0.159 4.686 4.527 0.001 0.000 0.297 122 F C 1.079 176.897 175.800 0.031 0.000 1.132 122 F CA -0.974 57.057 58.000 0.052 0.000 1.372 122 F CB -0.362 38.663 39.000 0.043 0.000 1.003 122 F HN 0.218 nan 8.300 nan 0.000 0.524 123 K N 0.021 120.531 120.400 0.183 0.000 2.550 123 K HA 0.126 4.448 4.320 0.003 0.000 0.280 123 K C 1.102 177.763 176.600 0.102 0.000 0.987 123 K CA 1.037 57.391 56.287 0.112 0.000 1.048 123 K CB 0.122 32.663 32.500 0.068 0.000 0.879 123 K HN 0.410 nan 8.250 nan 0.000 0.491 124 G N 2.377 111.220 108.800 0.072 0.000 2.179 124 G HA2 -0.262 3.700 3.960 0.003 0.000 0.260 124 G HA3 -0.262 3.700 3.960 0.003 0.000 0.260 124 G C 0.012 174.932 174.900 0.034 0.000 0.977 124 G CA 0.279 45.408 45.100 0.050 0.000 0.641 124 G HN 0.643 nan 8.290 nan 0.000 0.533 125 I N 0.378 120.971 120.570 0.038 0.000 2.355 125 I HA 0.382 4.553 4.170 0.003 0.000 0.288 125 I C 1.055 177.157 176.117 -0.026 0.000 0.999 125 I CA -0.655 60.632 61.300 -0.021 0.000 1.163 125 I CB 1.670 39.611 38.000 -0.097 0.000 1.316 125 I HN -0.014 nan 8.210 nan 0.000 0.454 126 K N 3.525 123.906 120.400 -0.032 0.000 2.313 126 K HA 0.147 4.468 4.320 0.003 0.000 0.197 126 K C 0.478 177.050 176.600 -0.046 0.000 1.061 126 K CA 0.366 56.639 56.287 -0.023 0.000 0.980 126 K CB 0.611 33.108 32.500 -0.006 0.000 0.888 126 K HN 0.519 nan 8.250 nan 0.000 0.502 127 Q N 1.167 120.927 119.800 -0.067 0.000 2.323 127 Q HA 0.374 4.716 4.340 0.003 0.000 0.271 127 Q C -1.543 174.378 176.000 -0.133 0.000 1.048 127 Q CA -0.397 55.358 55.803 -0.080 0.000 0.792 127 Q CB 1.607 30.317 28.738 -0.047 0.000 1.280 127 Q HN 0.073 nan 8.270 nan 0.000 0.441 128 I N 2.979 123.446 120.570 -0.171 0.000 2.330 128 I HA 0.394 4.565 4.170 0.003 0.000 0.289 128 I C 0.330 176.332 176.117 -0.190 0.000 1.001 128 I CA -0.709 60.445 61.300 -0.243 0.000 1.193 128 I CB 1.706 39.501 38.000 -0.342 0.000 1.345 128 I HN 0.734 nan 8.210 nan 0.000 0.461 129 G N 6.432 115.124 108.800 -0.180 0.000 2.404 129 G HA2 0.456 4.418 3.960 0.003 0.000 0.316 129 G HA3 0.456 4.418 3.960 0.003 0.000 0.316 129 G C -0.404 174.385 174.900 -0.185 0.000 1.074 129 G CA -0.268 44.740 45.100 -0.152 0.000 0.989 129 G HN 0.362 nan 8.290 nan 0.000 0.430 130 V N 4.976 124.775 119.914 -0.191 0.000 2.389 130 V HA 0.183 4.305 4.120 0.003 0.000 0.264 130 V C 0.011 176.005 176.094 -0.167 0.000 1.049 130 V CA -0.659 61.526 62.300 -0.192 0.000 0.932 130 V CB 0.815 32.517 31.823 -0.203 0.000 1.011 130 V HN 0.486 nan 8.190 nan 0.000 0.475 131 I N 4.850 125.327 120.570 -0.155 0.000 2.315 131 I HA 0.773 4.945 4.170 0.003 0.000 0.291 131 I C 0.751 176.786 176.117 -0.137 0.000 1.006 131 I CA 0.315 61.514 61.300 -0.168 0.000 1.265 131 I CB 0.345 38.236 38.000 -0.181 0.000 1.387 131 I HN 0.857 nan 8.210 nan 0.000 0.475 132 G N 6.304 115.023 108.800 -0.135 0.000 2.592 132 G HA2 -0.111 3.850 3.960 0.003 0.000 0.684 132 G HA3 -0.111 3.850 3.960 0.003 0.000 0.684 132 G C -1.139 173.784 174.900 0.039 0.000 1.291 132 G CA -0.551 44.501 45.100 -0.080 0.000 0.891 132 G HN 0.755 nan 8.290 nan 0.000 0.544 133 W N 1.764 122.946 121.300 -0.196 0.000 0.885 133 W HA 0.442 5.103 4.660 0.002 0.000 0.320 133 W C 0.476 176.915 176.519 -0.133 0.000 0.884 133 W CA 0.204 57.440 57.345 -0.181 0.000 1.281 133 W CB 0.174 29.506 29.460 -0.214 0.000 1.324 133 W HN 1.157 nan 8.180 nan 0.000 0.495 134 G N 0.711 109.402 108.800 -0.182 0.000 2.593 134 G HA2 0.051 4.012 3.960 0.003 0.000 0.212 134 G HA3 0.051 4.012 3.960 0.003 0.000 0.212 134 G C 0.900 175.651 174.900 -0.249 0.000 1.934 134 G CA 1.169 46.171 45.100 -0.164 0.000 0.861 134 G HN 0.170 nan 8.290 nan 0.000 0.629 135 S N -1.881 113.682 115.700 -0.229 0.000 2.641 135 S HA 0.085 4.556 4.470 0.003 0.000 0.239 135 S C 2.153 176.603 174.600 -0.251 0.000 1.081 135 S CA 0.587 58.646 58.200 -0.235 0.000 0.904 135 S CB -0.124 62.957 63.200 -0.197 0.000 0.803 135 S HN 0.225 nan 8.310 nan 0.000 0.510 136 Q N 1.197 120.865 119.800 -0.219 0.000 2.096 136 Q HA 0.225 4.567 4.340 0.003 0.000 0.197 136 Q C 2.443 178.299 176.000 -0.240 0.000 0.964 136 Q CA 1.363 57.053 55.803 -0.188 0.000 0.838 136 Q CB -0.814 27.854 28.738 -0.118 0.000 0.906 136 Q HN 0.606 nan 8.270 nan 0.000 0.444 137 A N 1.798 124.440 122.820 -0.296 0.000 1.892 137 A HA -0.157 4.165 4.320 0.003 0.000 0.218 137 A C -0.437 176.757 177.584 -0.650 0.000 1.188 137 A CA 1.602 53.416 52.037 -0.371 0.000 0.631 137 A CB -1.635 17.184 19.000 -0.301 0.000 0.822 137 A HN 0.264 nan 8.150 nan 0.000 0.447 138 P HA -0.115 nan 4.420 nan 0.000 0.215 138 P C 1.735 178.719 177.300 -0.528 0.000 1.153 138 P CA 1.962 64.257 63.100 -1.341 0.000 0.853 138 P CB -0.081 30.869 31.700 -1.249 0.000 0.788 139 A N -0.436 122.172 122.820 -0.355 0.000 1.854 139 A HA -0.219 4.103 4.320 0.003 0.000 0.214 139 A C 2.265 179.747 177.584 -0.171 0.000 1.192 139 A CA 1.397 53.319 52.037 -0.191 0.000 0.611 139 A CB -1.315 17.598 19.000 -0.145 0.000 0.832 139 A HN 0.137 nan 8.150 nan 0.000 0.442 140 Q N -0.560 119.143 119.800 -0.161 0.000 2.050 140 Q HA -0.148 4.193 4.340 0.003 0.000 0.202 140 Q C 2.436 178.378 176.000 -0.097 0.000 0.980 140 Q CA 1.443 57.194 55.803 -0.087 0.000 0.840 140 Q CB -0.411 28.331 28.738 0.007 0.000 0.898 140 Q HN 0.667 nan 8.270 nan 0.000 0.424 141 A N 1.029 123.767 122.820 -0.136 0.000 1.940 141 A HA -0.254 4.067 4.320 0.003 0.000 0.219 141 A C 1.957 179.616 177.584 0.126 0.000 1.176 141 A CA 1.561 53.553 52.037 -0.075 0.000 0.631 141 A CB -0.406 18.450 19.000 -0.240 0.000 0.814 141 A HN 0.360 nan 8.150 nan 0.000 0.446 142 Q N -0.819 119.044 119.800 0.105 0.000 2.096 142 Q HA -0.108 4.233 4.340 0.003 0.000 0.197 142 Q C 1.829 177.772 176.000 -0.095 0.000 0.964 142 Q CA 1.220 57.099 55.803 0.128 0.000 0.838 142 Q CB -0.157 28.655 28.738 0.124 0.000 0.906 142 Q HN 0.621 nan 8.270 nan 0.000 0.444 143 N N 0.771 119.296 118.700 -0.293 0.000 2.120 143 N HA -0.116 4.625 4.740 0.003 0.000 0.188 143 N C 1.714 176.968 175.510 -0.426 0.000 1.024 143 N CA 0.924 53.530 53.050 -0.740 0.000 0.852 143 N CB -0.204 37.812 38.487 -0.785 0.000 1.003 143 N HN 0.153 nan 8.380 nan 0.000 0.424 144 L N 0.965 122.079 121.223 -0.183 0.000 1.994 144 L HA -0.163 4.178 4.340 0.003 0.000 0.208 144 L C 2.447 179.289 176.870 -0.047 0.000 1.071 144 L CA 1.296 56.090 54.840 -0.078 0.000 0.745 144 L CB -0.339 41.695 42.059 -0.042 0.000 0.892 144 L HN 0.183 nan 8.230 nan 0.000 0.431 145 K N -0.014 120.391 120.400 0.010 0.000 2.009 145 K HA -0.243 4.078 4.320 0.003 0.000 0.210 145 K C 1.729 178.334 176.600 0.009 0.000 1.049 145 K CA 2.144 58.456 56.287 0.042 0.000 0.929 145 K CB -0.091 32.472 32.500 0.104 0.000 0.714 145 K HN 0.239 nan 8.250 nan 0.000 0.440 146 D N 0.118 120.520 120.400 0.003 0.000 2.104 146 D HA -0.125 4.517 4.640 0.003 0.000 0.194 146 D C 2.051 178.376 176.300 0.042 0.000 0.994 146 D CA 1.334 55.374 54.000 0.067 0.000 0.830 146 D CB -0.387 40.526 40.800 0.189 0.000 0.959 146 D HN 0.144 nan 8.370 nan 0.000 0.452 147 S N 0.067 115.714 115.700 -0.088 0.000 2.368 147 S HA -0.074 4.397 4.470 0.003 0.000 0.225 147 S C 2.162 176.622 174.600 -0.233 0.000 1.030 147 S CA 0.531 58.477 58.200 -0.425 0.000 0.999 147 S CB -0.208 62.562 63.200 -0.716 0.000 0.844 147 S HN 0.237 nan 8.310 nan 0.000 0.459 148 L N 0.781 121.958 121.223 -0.075 0.000 2.093 148 L HA -0.099 4.242 4.340 0.003 0.000 0.208 148 L C 2.654 179.548 176.870 0.039 0.000 1.085 148 L CA 1.089 55.942 54.840 0.022 0.000 0.755 148 L CB -0.984 41.110 42.059 0.059 0.000 0.904 148 L HN 0.296 nan 8.230 nan 0.000 0.435 149 T N -0.942 113.632 114.554 0.034 0.000 2.746 149 T HA -0.251 4.101 4.350 0.003 0.000 0.267 149 T C 1.783 176.527 174.700 0.073 0.000 1.039 149 T CA 1.519 63.648 62.100 0.049 0.000 1.142 149 T CB -0.091 68.803 68.868 0.044 0.000 0.866 149 T HN 0.344 nan 8.240 nan 0.000 0.444 150 E N 0.568 120.826 120.200 0.097 0.000 2.204 150 E HA -0.018 4.333 4.350 0.003 0.000 0.194 150 E C 1.953 178.651 176.600 0.163 0.000 0.989 150 E CA 0.777 57.272 56.400 0.158 0.000 0.824 150 E CB -0.094 29.774 29.700 0.280 0.000 0.756 150 E HN 0.466 nan 8.360 nan 0.000 0.477 151 A N 0.388 123.290 122.820 0.136 0.000 2.251 151 A HA 0.054 4.376 4.320 0.003 0.000 0.209 151 A C 0.632 178.274 177.584 0.096 0.000 1.187 151 A CA 0.380 52.499 52.037 0.136 0.000 0.823 151 A CB -0.110 18.967 19.000 0.128 0.000 0.846 151 A HN 0.251 nan 8.150 nan 0.000 0.486 152 K N -0.281 120.168 120.400 0.082 0.000 3.209 152 K HA -0.161 4.161 4.320 0.003 0.000 0.289 152 K C 0.415 177.052 176.600 0.061 0.000 1.191 152 K CA 0.697 57.022 56.287 0.064 0.000 0.851 152 K CB -2.043 30.491 32.500 0.058 0.000 1.242 152 K HN 0.522 nan 8.250 nan 0.000 0.480 153 S N 0.178 115.921 115.700 0.072 0.000 2.600 153 S HA 0.081 4.553 4.470 0.003 0.000 0.265 153 S C 0.628 175.264 174.600 0.061 0.000 1.325 153 S CA 0.003 58.250 58.200 0.078 0.000 1.002 153 S CB 1.224 64.493 63.200 0.115 0.000 0.921 153 S HN 0.277 nan 8.310 nan 0.000 0.554 154 D N 1.082 121.516 120.400 0.057 0.000 2.395 154 D HA 0.221 4.862 4.640 0.003 0.000 0.213 154 D C -0.339 175.980 176.300 0.032 0.000 1.110 154 D CA -0.093 53.931 54.000 0.040 0.000 0.835 154 D CB 0.266 41.087 40.800 0.034 0.000 0.965 154 D HN 0.310 nan 8.370 nan 0.000 0.505 155 V N 1.364 121.301 119.914 0.039 0.000 2.585 155 V HA 0.081 4.203 4.120 0.003 0.000 0.296 155 V C 0.508 176.598 176.094 -0.006 0.000 1.035 155 V CA -0.323 61.980 62.300 0.005 0.000 1.084 155 V CB 1.358 33.173 31.823 -0.012 0.000 0.953 155 V HN -0.095 nan 8.190 nan 0.000 0.483 156 V N 5.936 125.839 119.914 -0.018 0.000 2.481 156 V HA 0.303 4.425 4.120 0.003 0.000 0.286 156 V C 0.081 176.166 176.094 -0.015 0.000 1.042 156 V CA -0.466 61.833 62.300 -0.002 0.000 0.928 156 V CB 1.765 33.591 31.823 0.005 0.000 0.986 156 V HN 0.601 nan 8.190 nan 0.000 0.462 157 V N 5.551 125.487 119.914 0.036 0.000 2.311 157 V HA 0.392 4.513 4.120 0.003 0.000 0.275 157 V C 0.081 176.225 176.094 0.083 0.000 1.022 157 V CA -0.555 61.769 62.300 0.039 0.000 0.830 157 V CB 1.142 33.039 31.823 0.124 0.000 1.012 157 V HN 0.861 nan 8.190 nan 0.000 0.452 158 K N 5.448 125.840 120.400 -0.014 0.000 2.244 158 K HA 0.575 4.897 4.320 0.003 0.000 0.260 158 K C -0.958 175.572 176.600 -0.117 0.000 0.951 158 K CA -0.782 55.495 56.287 -0.017 0.000 0.826 158 K CB 1.367 33.859 32.500 -0.014 0.000 1.108 158 K HN 0.424 nan 8.250 nan 0.000 0.433 159 I N 3.050 123.519 120.570 -0.168 0.000 2.365 159 I HA 0.277 4.449 4.170 0.003 0.000 0.291 159 I C 0.690 176.686 176.117 -0.201 0.000 1.004 159 I CA -0.331 60.825 61.300 -0.241 0.000 1.311 159 I CB 0.919 38.693 38.000 -0.378 0.000 1.401 159 I HN 0.771 nan 8.210 nan 0.000 0.491 160 G N 7.075 115.747 108.800 -0.214 0.000 2.487 160 G HA2 0.684 4.646 3.960 0.003 0.000 0.314 160 G HA3 0.684 4.646 3.960 0.003 0.000 0.314 160 G C -0.873 173.840 174.900 -0.311 0.000 1.267 160 G CA -0.354 44.610 45.100 -0.227 0.000 0.937 160 G HN 0.452 nan 8.290 nan 0.000 0.481 161 L N 1.166 122.166 121.223 -0.371 0.000 2.309 161 L HA 0.588 4.930 4.340 0.003 0.000 0.261 161 L C 0.795 177.513 176.870 -0.253 0.000 1.021 161 L CA -1.188 53.380 54.840 -0.453 0.000 0.823 161 L CB 2.427 43.905 42.059 -0.968 0.000 1.366 161 L HN 0.448 nan 8.230 nan 0.000 0.423 162 R N 0.894 121.280 120.500 -0.190 0.000 2.827 162 R HA 0.040 4.382 4.340 0.003 0.000 0.269 162 R C -0.034 176.344 176.300 0.131 0.000 1.048 162 R CA -0.156 55.908 56.100 -0.059 0.000 1.173 162 R CB 0.473 30.756 30.300 -0.027 0.000 1.070 162 R HN 0.429 nan 8.270 nan 0.000 0.498 163 K N 1.090 121.562 120.400 0.119 0.000 2.419 163 K HA -0.035 4.287 4.320 0.003 0.000 0.282 163 K C 0.037 176.717 176.600 0.132 0.000 1.056 163 K CA 1.073 57.441 56.287 0.134 0.000 1.035 163 K CB 0.100 32.669 32.500 0.115 0.000 0.921 163 K HN 0.793 nan 8.250 nan 0.000 0.472 164 G N 2.915 111.790 108.800 0.125 0.000 2.333 164 G HA2 -0.275 3.686 3.960 0.003 0.000 0.296 164 G HA3 -0.275 3.686 3.960 0.003 0.000 0.296 164 G C -0.121 174.879 174.900 0.166 0.000 1.059 164 G CA 0.542 45.697 45.100 0.092 0.000 1.050 164 G HN 0.653 nan 8.290 nan 0.000 0.508 165 S N -1.156 114.746 115.700 0.337 0.000 2.586 165 S HA 0.448 4.919 4.470 0.003 0.000 0.274 165 S C 1.355 176.105 174.600 0.249 0.000 1.281 165 S CA -0.038 58.297 58.200 0.225 0.000 1.035 165 S CB 0.620 63.850 63.200 0.051 0.000 0.962 165 S HN 0.392 nan 8.310 nan 0.000 0.512 166 N N 1.927 120.693 118.700 0.109 0.000 2.398 166 N HA 0.119 4.860 4.740 0.003 0.000 0.188 166 N C 1.063 176.599 175.510 0.044 0.000 1.122 166 N CA 0.114 53.213 53.050 0.082 0.000 0.866 166 N CB 0.253 38.767 38.487 0.044 0.000 0.970 166 N HN 0.407 nan 8.380 nan 0.000 0.462 167 S N -0.230 115.457 115.700 -0.021 0.000 2.527 167 S HA 0.081 4.553 4.470 0.003 0.000 0.222 167 S C 1.115 175.518 174.600 -0.329 0.000 0.985 167 S CA 0.175 58.283 58.200 -0.153 0.000 0.921 167 S CB -0.179 62.933 63.200 -0.146 0.000 0.772 167 S HN 0.280 nan 8.310 nan 0.000 0.529 168 F N 2.420 122.246 119.950 -0.207 0.000 2.120 168 F HA -0.206 4.322 4.527 0.003 0.000 0.300 168 F C 2.558 178.226 175.800 -0.221 0.000 1.095 168 F CA 1.132 58.998 58.000 -0.224 0.000 1.249 168 F CB -0.682 38.235 39.000 -0.138 0.000 0.995 168 F HN 0.223 nan 8.300 nan 0.000 0.480 169 A N -0.385 122.455 122.820 0.033 0.000 1.902 169 A HA -0.157 4.164 4.320 0.003 0.000 0.217 169 A C 2.210 179.752 177.584 -0.070 0.000 1.181 169 A CA 1.581 53.612 52.037 -0.009 0.000 0.623 169 A CB -0.521 18.486 19.000 0.011 0.000 0.818 169 A HN 0.282 nan 8.150 nan 0.000 0.443 170 E N -0.044 120.079 120.200 -0.129 0.000 2.072 170 E HA -0.128 4.224 4.350 0.003 0.000 0.191 170 E C 2.368 178.781 176.600 -0.311 0.000 0.985 170 E CA 1.204 57.540 56.400 -0.106 0.000 0.801 170 E CB -0.527 29.194 29.700 0.035 0.000 0.750 170 E HN 0.574 nan 8.360 nan 0.000 0.452 171 A N 1.551 123.879 122.820 -0.819 0.000 1.902 171 A HA -0.181 4.140 4.320 0.003 0.000 0.217 171 A C 2.186 179.622 177.584 -0.247 0.000 1.181 171 A CA 1.365 52.783 52.037 -1.032 0.000 0.623 171 A CB -0.449 17.841 19.000 -1.183 0.000 0.818 171 A HN 0.109 nan 8.150 nan 0.000 0.443 172 R N -0.495 119.915 120.500 -0.150 0.000 2.105 172 R HA -0.093 4.248 4.340 0.003 0.000 0.239 172 R C 2.287 178.583 176.300 -0.007 0.000 1.135 172 R CA 1.208 57.289 56.100 -0.033 0.000 0.967 172 R CB -0.439 29.852 30.300 -0.015 0.000 0.861 172 R HN 0.503 nan 8.270 nan 0.000 0.442 173 A N 0.633 123.453 122.820 0.001 0.000 2.119 173 A HA 0.048 4.370 4.320 0.003 0.000 0.217 173 A C 2.031 179.669 177.584 0.090 0.000 1.153 173 A CA 1.336 53.399 52.037 0.043 0.000 0.692 173 A CB -0.166 18.869 19.000 0.058 0.000 0.799 173 A HN 0.371 nan 8.150 nan 0.000 0.458 174 A N -2.284 120.622 122.820 0.144 0.000 2.238 174 A HA 0.456 4.778 4.320 0.003 0.000 0.210 174 A C 1.642 179.256 177.584 0.049 0.000 1.179 174 A CA 1.194 53.383 52.037 0.253 0.000 0.827 174 A CB -0.313 19.064 19.000 0.628 0.000 0.856 174 A HN 1.641 nan 8.150 nan 0.000 0.488 175 G N -1.888 106.876 108.800 -0.060 0.000 2.255 175 G HA2 -0.153 3.809 3.960 0.003 0.000 0.196 175 G HA3 -0.153 3.809 3.960 0.003 0.000 0.196 175 G C -0.095 174.566 174.900 -0.398 0.000 0.998 175 G CA -0.203 44.730 45.100 -0.277 0.000 0.656 175 G HN 0.308 nan 8.290 nan 0.000 0.490 176 F N 2.836 122.757 119.950 -0.049 0.000 2.411 176 F HA 0.658 5.186 4.527 0.001 0.000 0.350 176 F C 0.877 176.632 175.800 -0.075 0.000 1.114 176 F CA -0.103 57.858 58.000 -0.066 0.000 1.135 176 F CB 1.818 40.756 39.000 -0.102 0.000 1.120 176 F HN 0.280 nan 8.300 nan 0.000 0.495 177 S N 0.935 116.688 115.700 0.087 0.000 2.632 177 S HA 0.479 4.951 4.470 0.003 0.000 0.289 177 S C 0.328 174.960 174.600 0.055 0.000 1.115 177 S CA -0.862 57.369 58.200 0.051 0.000 0.889 177 S CB 1.944 65.152 63.200 0.013 0.000 1.116 177 S HN 0.528 nan 8.310 nan 0.000 0.486 178 E N 0.948 121.175 120.200 0.045 0.000 2.106 178 E HA -0.090 4.262 4.350 0.003 0.000 0.192 178 E C 1.751 178.364 176.600 0.021 0.000 0.984 178 E CA 1.337 57.759 56.400 0.037 0.000 0.806 178 E CB -0.106 29.605 29.700 0.018 0.000 0.750 178 E HN 0.836 nan 8.360 nan 0.000 0.458 179 E N 0.639 120.846 120.200 0.012 0.000 2.058 179 E HA -0.253 4.099 4.350 0.003 0.000 0.194 179 E C 1.684 178.289 176.600 0.008 0.000 0.997 179 E CA 1.270 57.673 56.400 0.005 0.000 0.801 179 E CB -0.041 29.658 29.700 -0.001 0.000 0.746 179 E HN 0.064 nan 8.360 nan 0.000 0.450 180 N N -0.339 118.367 118.700 0.010 0.000 2.521 180 N HA -0.047 4.695 4.740 0.003 0.000 0.188 180 N C 0.703 176.227 175.510 0.022 0.000 1.146 180 N CA 1.105 54.161 53.050 0.010 0.000 0.893 180 N CB 0.239 38.725 38.487 -0.001 0.000 0.975 180 N HN 0.373 nan 8.380 nan 0.000 0.451 181 G N -0.612 108.205 108.800 0.029 0.000 2.155 181 G HA2 -0.299 3.663 3.960 0.003 0.000 0.257 181 G HA3 -0.299 3.663 3.960 0.003 0.000 0.257 181 G C 0.680 175.610 174.900 0.050 0.000 0.983 181 G CA 1.024 46.145 45.100 0.034 0.000 0.676 181 G HN 0.532 nan 8.290 nan 0.000 0.528 182 T N -2.452 112.148 114.554 0.077 0.000 3.206 182 T HA 0.627 4.979 4.350 0.003 0.000 0.253 182 T C 0.162 174.943 174.700 0.136 0.000 1.042 182 T CA 0.536 62.718 62.100 0.136 0.000 0.931 182 T CB 0.730 69.733 68.868 0.224 0.000 1.029 182 T HN 1.181 nan 8.240 nan 0.000 0.564 183 L N 0.217 121.488 121.223 0.079 0.000 2.526 183 L HA 0.804 5.146 4.340 0.003 0.000 0.263 183 L C -0.479 176.441 176.870 0.083 0.000 0.943 183 L CA -0.091 54.779 54.840 0.050 0.000 0.859 183 L CB 1.639 43.745 42.059 0.078 0.000 1.313 183 L HN 0.303 nan 8.230 nan 0.000 0.406 184 G N 2.374 111.223 108.800 0.082 0.000 2.489 184 G HA2 0.282 4.244 3.960 0.003 0.000 0.305 184 G HA3 0.282 4.244 3.960 0.003 0.000 0.305 184 G C -1.797 173.182 174.900 0.131 0.000 1.311 184 G CA -0.517 44.664 45.100 0.135 0.000 0.813 184 G HN 0.713 nan 8.290 nan 0.000 0.480 185 D N -0.174 120.295 120.400 0.115 0.000 2.455 185 D HA 0.169 4.811 4.640 0.003 0.000 0.241 185 D C 1.877 178.129 176.300 -0.080 0.000 1.138 185 D CA 0.225 54.267 54.000 0.071 0.000 0.877 185 D CB 0.924 41.778 40.800 0.091 0.000 1.187 185 D HN 0.477 nan 8.370 nan 0.000 0.451 186 M N 3.515 122.961 119.600 -0.257 0.000 2.073 186 M HA -0.196 4.285 4.480 0.003 0.000 0.258 186 M C 1.128 177.122 176.300 -0.511 0.000 1.070 186 M CA 1.712 56.706 55.300 -0.509 0.000 1.103 186 M CB -0.129 31.963 32.600 -0.848 0.000 1.321 186 M HN 0.675 nan 8.290 nan 0.000 0.405 187 W N 0.622 121.862 121.300 -0.100 0.000 2.358 187 W HA -0.129 4.532 4.660 0.002 0.000 0.303 187 W C 2.267 178.791 176.519 0.008 0.000 1.208 187 W CA 1.101 58.341 57.345 -0.175 0.000 1.274 187 W CB -0.404 28.874 29.460 -0.304 0.000 1.138 187 W HN 0.312 nan 8.180 nan 0.000 0.515 188 E N -0.239 120.080 120.200 0.198 0.000 2.106 188 E HA -0.153 4.199 4.350 0.003 0.000 0.192 188 E C 1.962 178.616 176.600 0.091 0.000 0.984 188 E CA 1.752 58.245 56.400 0.155 0.000 0.806 188 E CB -0.497 29.270 29.700 0.113 0.000 0.750 188 E HN 0.221 nan 8.360 nan 0.000 0.458 189 T N 1.524 116.094 114.554 0.026 0.000 2.777 189 T HA -0.091 4.261 4.350 0.003 0.000 0.266 189 T C 2.018 176.721 174.700 0.005 0.000 1.040 189 T CA 0.744 62.837 62.100 -0.011 0.000 1.141 189 T CB -0.133 68.691 68.868 -0.073 0.000 0.868 189 T HN 0.095 nan 8.240 nan 0.000 0.444 190 I N 1.159 121.743 120.570 0.024 0.000 2.179 190 I HA -0.173 3.998 4.170 0.003 0.000 0.242 190 I C 2.636 178.831 176.117 0.129 0.000 1.088 190 I CA 1.018 62.364 61.300 0.077 0.000 1.357 190 I CB -0.364 37.725 38.000 0.149 0.000 1.051 190 I HN 0.158 nan 8.210 nan 0.000 0.409 191 S N 0.389 116.202 115.700 0.189 0.000 2.419 191 S HA -0.118 4.353 4.470 0.003 0.000 0.235 191 S C 1.774 176.429 174.600 0.091 0.000 1.019 191 S CA 1.348 59.646 58.200 0.164 0.000 0.982 191 S CB -0.374 62.944 63.200 0.195 0.000 0.789 191 S HN 0.672 nan 8.310 nan 0.000 0.490 192 G N 0.292 109.132 108.800 0.066 0.000 3.233 192 G HA2 0.288 4.249 3.960 0.003 0.000 0.234 192 G HA3 0.288 4.249 3.960 0.003 0.000 0.234 192 G C 0.056 174.963 174.900 0.012 0.000 1.137 192 G CA -0.265 44.857 45.100 0.036 0.000 0.763 192 G HN 0.357 nan 8.290 nan 0.000 0.549 193 S N 0.391 116.095 115.700 0.006 0.000 2.578 193 S HA 0.312 4.783 4.470 0.003 0.000 0.283 193 S C 0.237 174.820 174.600 -0.029 0.000 1.195 193 S CA -0.628 57.555 58.200 -0.029 0.000 1.050 193 S CB 1.909 65.077 63.200 -0.053 0.000 1.012 193 S HN 0.172 nan 8.310 nan 0.000 0.511 194 D N 0.268 120.634 120.400 -0.057 0.000 2.338 194 D HA 0.116 4.758 4.640 0.003 0.000 0.208 194 D C -0.097 176.157 176.300 -0.076 0.000 0.997 194 D CA 0.471 54.441 54.000 -0.050 0.000 0.880 194 D CB 0.261 41.031 40.800 -0.049 0.000 0.980 194 D HN 0.200 nan 8.370 nan 0.000 0.509 195 L N 1.375 122.517 121.223 -0.135 0.000 2.372 195 L HA 0.342 4.684 4.340 0.003 0.000 0.274 195 L C -1.297 175.449 176.870 -0.205 0.000 0.988 195 L CA -0.750 53.975 54.840 -0.191 0.000 0.833 195 L CB 2.088 43.960 42.059 -0.312 0.000 1.236 195 L HN -0.365 nan 8.230 nan 0.000 0.410 196 V N 6.584 126.405 119.914 -0.156 0.000 2.347 196 V HA 0.412 4.534 4.120 0.003 0.000 0.280 196 V C -0.019 175.967 176.094 -0.181 0.000 1.021 196 V CA -0.468 61.753 62.300 -0.131 0.000 0.847 196 V CB 1.437 33.247 31.823 -0.023 0.000 0.990 196 V HN 0.581 nan 8.190 nan 0.000 0.444 197 L N 6.003 127.083 121.223 -0.238 0.000 2.264 197 L HA 0.397 4.739 4.340 0.003 0.000 0.287 197 L C -0.263 176.549 176.870 -0.098 0.000 1.039 197 L CA -0.665 54.031 54.840 -0.240 0.000 0.829 197 L CB 1.194 43.027 42.059 -0.376 0.000 1.211 197 L HN 0.453 nan 8.230 nan 0.000 0.427 198 L N 6.027 127.244 121.223 -0.010 0.000 2.448 198 L HA 0.183 4.524 4.340 0.003 0.000 0.278 198 L C 0.096 176.978 176.870 0.019 0.000 1.201 198 L CA 0.592 55.441 54.840 0.015 0.000 1.036 198 L CB -0.131 41.979 42.059 0.084 0.000 1.325 198 L HN 0.520 nan 8.230 nan 0.000 0.441 199 L N 6.504 127.709 121.223 -0.029 0.000 3.047 199 L HA 0.358 4.699 4.340 0.003 0.000 0.242 199 L C 0.220 177.053 176.870 -0.062 0.000 1.315 199 L CA -0.144 54.675 54.840 -0.035 0.000 1.042 199 L CB -0.392 41.635 42.059 -0.054 0.000 1.420 199 L HN 0.526 nan 8.230 nan 0.000 0.517 200 I N -3.313 117.225 120.570 -0.053 0.000 3.100 200 I HA 0.620 4.792 4.170 0.003 0.000 0.312 200 I C 0.747 176.827 176.117 -0.061 0.000 1.063 200 I CA -0.797 60.466 61.300 -0.061 0.000 1.031 200 I CB 1.642 39.602 38.000 -0.066 0.000 1.243 200 I HN 0.163 nan 8.210 nan 0.000 0.483 201 S N 0.902 116.566 115.700 -0.060 0.000 2.563 201 S HA 0.009 4.480 4.470 0.003 0.000 0.284 201 S C 0.571 175.081 174.600 -0.149 0.000 1.331 201 S CA -0.157 57.991 58.200 -0.088 0.000 1.047 201 S CB 0.591 63.767 63.200 -0.039 0.000 0.859 201 S HN 0.722 nan 8.310 nan 0.000 0.514 202 D N 2.000 122.225 120.400 -0.291 0.000 2.144 202 D HA -0.129 4.512 4.640 0.003 0.000 0.199 202 D C 2.267 178.264 176.300 -0.504 0.000 0.984 202 D CA 1.861 55.520 54.000 -0.568 0.000 0.834 202 D CB -0.517 39.545 40.800 -1.230 0.000 0.955 202 D HN 0.794 nan 8.370 nan 0.000 0.465 203 S N 1.115 116.600 115.700 -0.357 0.000 2.383 203 S HA -0.050 4.422 4.470 0.003 0.000 0.227 203 S C 2.234 176.781 174.600 -0.089 0.000 1.026 203 S CA 1.033 59.131 58.200 -0.169 0.000 0.981 203 S CB -0.216 62.917 63.200 -0.111 0.000 0.818 203 S HN 0.250 nan 8.310 nan 0.000 0.472 204 A N 1.741 124.527 122.820 -0.058 0.000 1.933 204 A HA -0.103 4.219 4.320 0.003 0.000 0.218 204 A C 2.357 179.935 177.584 -0.009 0.000 1.175 204 A CA 1.456 53.486 52.037 -0.012 0.000 0.628 204 A CB -0.787 18.216 19.000 0.005 0.000 0.814 204 A HN 0.645 nan 8.150 nan 0.000 0.444 205 Q N -0.580 119.211 119.800 -0.016 0.000 2.050 205 Q HA -0.130 4.211 4.340 0.003 0.000 0.202 205 Q C 2.456 178.512 176.000 0.094 0.000 0.980 205 Q CA 1.474 57.302 55.803 0.042 0.000 0.840 205 Q CB -0.428 28.345 28.738 0.058 0.000 0.898 205 Q HN 0.674 nan 8.270 nan 0.000 0.424 206 A N 1.315 124.152 122.820 0.028 0.000 1.940 206 A HA -0.207 4.115 4.320 0.003 0.000 0.219 206 A C 1.376 178.977 177.584 0.028 0.000 1.176 206 A CA 1.873 53.860 52.037 -0.083 0.000 0.631 206 A CB -0.267 18.391 19.000 -0.571 0.000 0.814 206 A HN 0.226 nan 8.150 nan 0.000 0.446 207 D N -0.905 119.472 120.400 -0.037 0.000 2.339 207 D HA 0.067 4.709 4.640 0.003 0.000 0.217 207 D C 0.463 176.694 176.300 -0.115 0.000 1.050 207 D CA 0.263 54.226 54.000 -0.061 0.000 0.856 207 D CB 0.054 40.821 40.800 -0.056 0.000 0.922 207 D HN 0.467 nan 8.370 nan 0.000 0.518 208 N N -0.209 118.434 118.700 -0.095 0.000 2.167 208 N HA -0.030 4.712 4.740 0.003 0.000 0.234 208 N C 1.074 176.490 175.510 -0.156 0.000 1.312 208 N CA -0.042 52.948 53.050 -0.100 0.000 0.861 208 N CB 0.576 39.103 38.487 0.066 0.000 1.217 208 N HN 0.234 nan 8.380 nan 0.000 0.504 209 Y N 1.629 121.812 120.300 -0.195 0.000 2.256 209 Y HA -0.024 4.527 4.550 0.002 0.000 0.288 209 Y C 1.737 177.213 175.900 -0.707 0.000 1.155 209 Y CA 1.057 58.849 58.100 -0.515 0.000 1.203 209 Y CB -0.598 37.499 38.460 -0.605 0.000 0.980 209 Y HN -0.130 nan 8.280 nan 0.000 0.530 210 E N 0.970 120.738 120.200 -0.719 0.000 2.110 210 E HA -0.148 4.203 4.350 0.003 0.000 0.193 210 E C 1.840 178.368 176.600 -0.120 0.000 0.988 210 E CA 1.763 57.968 56.400 -0.324 0.000 0.804 210 E CB -0.142 29.358 29.700 -0.332 0.000 0.745 210 E HN 0.458 nan 8.360 nan 0.000 0.458 211 K N 0.057 120.355 120.400 -0.169 0.000 2.103 211 K HA -0.038 4.284 4.320 0.003 0.000 0.204 211 K C 2.011 178.691 176.600 0.134 0.000 1.052 211 K CA 0.598 56.785 56.287 -0.166 0.000 0.945 211 K CB -0.324 31.796 32.500 -0.633 0.000 0.722 211 K HN -0.046 nan 8.250 nan 0.000 0.443 212 V N 0.750 120.809 119.914 0.242 0.000 2.295 212 V HA -0.231 3.890 4.120 0.003 0.000 0.246 212 V C 1.898 178.275 176.094 0.473 0.000 1.049 212 V CA 1.628 64.177 62.300 0.416 0.000 1.024 212 V CB -0.514 31.455 31.823 0.243 0.000 0.648 212 V HN 0.120 nan 8.190 nan 0.000 0.447 213 F N 1.625 121.738 119.950 0.271 0.000 2.095 213 F HA -0.185 4.344 4.527 0.003 0.000 0.298 213 F C 2.885 178.789 175.800 0.173 0.000 1.104 213 F CA 1.626 59.760 58.000 0.223 0.000 1.232 213 F CB -1.720 37.413 39.000 0.220 0.000 0.987 213 F HN 0.352 nan 8.300 nan 0.000 0.475 214 S N -1.041 114.862 115.700 0.338 0.000 2.469 214 S HA -0.204 4.267 4.470 0.003 0.000 0.238 214 S C 1.449 176.077 174.600 0.046 0.000 0.998 214 S CA 1.395 59.682 58.200 0.145 0.000 0.957 214 S CB -0.901 62.322 63.200 0.037 0.000 0.764 214 S HN 0.490 nan 8.310 nan 0.000 0.514 215 H N 0.197 119.362 119.070 0.157 0.000 2.592 215 H HA 0.410 4.967 4.556 0.002 0.000 0.265 215 H C 0.542 175.968 175.328 0.163 0.000 0.955 215 H CA 0.069 56.217 56.048 0.167 0.000 1.175 215 H CB 0.032 29.959 29.762 0.274 0.000 1.433 215 H HN 0.327 nan 8.280 nan 0.000 0.537 216 M N 1.150 120.911 119.600 0.268 0.000 2.245 216 M HA 0.068 4.550 4.480 0.003 0.000 0.344 216 M C 0.290 176.659 176.300 0.114 0.000 1.170 216 M CA 0.363 55.777 55.300 0.190 0.000 1.135 216 M CB 0.503 33.218 32.600 0.192 0.000 1.574 216 M HN 0.082 nan 8.290 nan 0.000 0.452 217 K N 2.891 123.341 120.400 0.084 0.000 2.298 217 K HA 0.305 4.626 4.320 0.003 0.000 0.280 217 K C -2.300 174.325 176.600 0.042 0.000 1.032 217 K CA -1.515 54.804 56.287 0.053 0.000 0.958 217 K CB 0.174 32.698 32.500 0.040 0.000 0.978 217 K HN 0.298 nan 8.250 nan 0.000 0.472 218 P HA -0.068 nan 4.420 nan 0.000 0.264 218 P C -0.583 176.729 177.300 0.020 0.000 1.183 218 P CA 0.431 63.545 63.100 0.023 0.000 0.763 218 P CB 0.352 32.063 31.700 0.018 0.000 0.807 219 N N -1.371 117.339 118.700 0.016 0.000 2.800 219 N HA -0.137 4.604 4.740 0.003 0.000 0.250 219 N C 0.092 175.612 175.510 0.015 0.000 1.078 219 N CA 1.293 54.352 53.050 0.014 0.000 0.804 219 N CB -1.736 36.760 38.487 0.014 0.000 1.135 219 N HN 0.594 nan 8.380 nan 0.000 0.565 220 S N -0.136 115.575 115.700 0.017 0.000 2.694 220 S HA 0.772 5.243 4.470 0.003 0.000 0.278 220 S C 0.435 175.041 174.600 0.009 0.000 1.152 220 S CA -0.770 57.438 58.200 0.013 0.000 1.010 220 S CB 1.824 65.035 63.200 0.019 0.000 1.104 220 S HN 0.208 nan 8.310 nan 0.000 0.547 221 I N 0.875 121.444 120.570 -0.002 0.000 2.433 221 I HA 0.409 4.581 4.170 0.003 0.000 0.292 221 I C -1.162 174.949 176.117 -0.011 0.000 1.001 221 I CA -0.892 60.406 61.300 -0.004 0.000 1.119 221 I CB 1.768 39.768 38.000 -0.001 0.000 1.289 221 I HN 0.474 nan 8.210 nan 0.000 0.438 222 L N 5.802 127.027 121.223 0.003 0.000 2.287 222 L HA 0.784 5.126 4.340 0.003 0.000 0.287 222 L C -0.037 176.852 176.870 0.031 0.000 1.022 222 L CA 0.174 55.032 54.840 0.030 0.000 0.814 222 L CB 1.296 43.408 42.059 0.088 0.000 1.217 222 L HN 0.639 nan 8.230 nan 0.000 0.420 223 G N 6.090 114.905 108.800 0.026 0.000 2.470 223 G HA2 0.630 4.592 3.960 0.003 0.000 0.320 223 G HA3 0.630 4.592 3.960 0.003 0.000 0.320 223 G C -1.285 173.769 174.900 0.256 0.000 1.245 223 G CA -0.560 44.638 45.100 0.162 0.000 0.935 223 G HN 0.617 nan 8.290 nan 0.000 0.476 224 L N 0.947 122.372 121.223 0.336 0.000 2.319 224 L HA 0.506 4.847 4.340 0.003 0.000 0.267 224 L C 0.794 177.837 176.870 0.287 0.000 1.011 224 L CA -0.874 54.129 54.840 0.273 0.000 0.818 224 L CB 2.404 44.575 42.059 0.187 0.000 1.316 224 L HN 0.484 nan 8.230 nan 0.000 0.432 225 S N -1.271 114.557 115.700 0.213 0.000 2.602 225 S HA 0.204 4.675 4.470 0.003 0.000 0.240 225 S C -0.791 173.891 174.600 0.137 0.000 0.992 225 S CA -0.110 58.151 58.200 0.102 0.000 0.971 225 S CB -0.300 62.952 63.200 0.087 0.000 0.855 225 S HN 0.579 nan 8.310 nan 0.000 0.481 226 H N -1.319 117.782 119.070 0.052 0.000 3.112 226 H HA 0.444 5.001 4.556 0.002 0.000 0.347 226 H C 0.508 175.921 175.328 0.141 0.000 1.188 226 H CA -0.304 55.794 56.048 0.082 0.000 1.240 226 H CB 0.704 30.517 29.762 0.085 0.000 1.920 226 H HN -0.018 nan 8.280 nan 0.000 0.535 227 G N 2.137 110.887 108.800 -0.082 0.000 2.920 227 G HA2 -0.126 3.836 3.960 0.003 0.000 0.208 227 G HA3 -0.126 3.836 3.960 0.003 0.000 0.208 227 G C 1.153 175.995 174.900 -0.098 0.000 1.159 227 G CA 0.199 45.290 45.100 -0.015 0.000 0.784 227 G HN 0.515 nan 8.290 nan 0.000 0.535 228 F N 1.125 120.706 119.950 -0.615 0.000 2.063 228 F HA -0.248 4.280 4.527 0.002 0.000 0.298 228 F C 2.295 177.932 175.800 -0.273 0.000 1.105 228 F CA 1.732 59.436 58.000 -0.494 0.000 1.215 228 F CB -0.167 38.643 39.000 -0.316 0.000 0.972 228 F HN 0.187 nan 8.300 nan 0.000 0.483 229 L N -0.002 121.336 121.223 0.192 0.000 2.081 229 L HA -0.199 4.143 4.340 0.003 0.000 0.212 229 L C 2.214 179.044 176.870 -0.066 0.000 1.080 229 L CA 1.815 56.734 54.840 0.132 0.000 0.754 229 L CB -1.204 40.978 42.059 0.204 0.000 0.893 229 L HN 0.377 nan 8.230 nan 0.000 0.433 230 L N -0.421 120.786 121.223 -0.027 0.000 2.046 230 L HA -0.001 4.341 4.340 0.003 0.000 0.208 230 L C 2.347 179.102 176.870 -0.192 0.000 1.077 230 L CA 2.095 56.892 54.840 -0.071 0.000 0.747 230 L CB -1.418 40.671 42.059 0.049 0.000 0.896 230 L HN 0.276 nan 8.230 nan 0.000 0.432 231 G N -1.817 106.724 108.800 -0.431 0.000 2.446 231 G HA2 -0.394 3.567 3.960 0.003 0.000 0.217 231 G HA3 -0.394 3.567 3.960 0.003 0.000 0.217 231 G C 1.546 176.169 174.900 -0.463 0.000 1.168 231 G CA 1.111 45.792 45.100 -0.698 0.000 0.771 231 G HN 0.622 nan 8.290 nan 0.000 0.551 232 H N 0.520 119.272 119.070 -0.530 0.000 2.321 232 H HA 0.092 4.649 4.556 0.002 0.000 0.300 232 H C 2.565 177.730 175.328 -0.272 0.000 1.087 232 H CA 1.449 57.283 56.048 -0.356 0.000 1.319 232 H CB -0.313 29.312 29.762 -0.228 0.000 1.379 232 H HN 0.267 nan 8.280 nan 0.000 0.501 233 L N -0.013 120.976 121.223 -0.391 0.000 2.042 233 L HA -0.232 4.109 4.340 0.003 0.000 0.210 233 L C 2.633 179.314 176.870 -0.315 0.000 1.076 233 L CA 1.591 56.163 54.840 -0.448 0.000 0.749 233 L CB -0.495 41.258 42.059 -0.510 0.000 0.893 233 L HN 0.436 nan 8.230 nan 0.000 0.432 234 Q N -0.348 119.308 119.800 -0.240 0.000 2.096 234 Q HA -0.226 4.116 4.340 0.003 0.000 0.204 234 Q C 2.439 178.342 176.000 -0.162 0.000 0.982 234 Q CA 2.059 57.773 55.803 -0.147 0.000 0.850 234 Q CB -0.233 28.457 28.738 -0.081 0.000 0.901 234 Q HN 0.619 nan 8.270 nan 0.000 0.422 235 S N 0.309 115.874 115.700 -0.226 0.000 2.419 235 S HA -0.111 4.361 4.470 0.003 0.000 0.235 235 S C 1.700 176.184 174.600 -0.193 0.000 1.019 235 S CA 0.930 59.009 58.200 -0.201 0.000 0.982 235 S CB -0.222 62.839 63.200 -0.232 0.000 0.789 235 S HN 0.339 nan 8.310 nan 0.000 0.490 236 L N 0.661 121.735 121.223 -0.248 0.000 2.607 236 L HA 0.371 4.712 4.340 0.003 0.000 0.228 236 L C 1.616 178.420 176.870 -0.110 0.000 1.123 236 L CA 0.212 54.946 54.840 -0.177 0.000 0.890 236 L CB -0.518 41.417 42.059 -0.207 0.000 1.103 236 L HN 0.543 nan 8.230 nan 0.000 0.468 237 G N 0.764 109.498 108.800 -0.110 0.000 2.246 237 G HA2 -0.263 3.699 3.960 0.003 0.000 0.273 237 G HA3 -0.263 3.699 3.960 0.003 0.000 0.273 237 G C -0.017 174.845 174.900 -0.062 0.000 1.055 237 G CA 0.154 45.213 45.100 -0.068 0.000 0.851 237 G HN 0.444 nan 8.290 nan 0.000 0.500 238 Q N -1.012 118.726 119.800 -0.102 0.000 2.495 238 Q HA 0.731 5.073 4.340 0.003 0.000 0.283 238 Q C -0.647 175.273 176.000 -0.134 0.000 1.097 238 Q CA -0.932 54.814 55.803 -0.095 0.000 0.836 238 Q CB 1.917 30.596 28.738 -0.098 0.000 1.426 238 Q HN 0.280 nan 8.270 nan 0.000 0.459 239 D N -0.937 119.392 120.400 -0.119 0.000 2.677 239 D HA 0.319 4.961 4.640 0.003 0.000 0.298 239 D C -1.142 175.053 176.300 -0.174 0.000 1.250 239 D CA -0.453 53.466 54.000 -0.135 0.000 0.888 239 D CB 1.273 42.099 40.800 0.044 0.000 1.397 239 D HN 0.222 nan 8.370 nan 0.000 0.461 240 F N 0.656 120.586 119.950 -0.033 0.000 2.485 240 F HA 0.260 4.790 4.527 0.005 0.000 0.327 240 F C -1.465 174.165 175.800 -0.283 0.000 1.203 240 F CA -0.827 57.015 58.000 -0.262 0.000 1.295 240 F CB -0.271 38.629 39.000 -0.166 0.000 1.191 240 F HN 0.021 nan 8.300 nan 0.000 0.588 241 P HA 0.053 nan 4.420 nan 0.000 0.271 241 P C 0.090 177.360 177.300 -0.049 0.000 1.218 241 P CA -0.252 62.758 63.100 -0.151 0.000 0.780 241 P CB 0.616 32.192 31.700 -0.208 0.000 0.901 242 K N 1.603 121.993 120.400 -0.017 0.000 2.366 242 K HA -0.057 4.265 4.320 0.003 0.000 0.198 242 K C 0.893 177.487 176.600 -0.010 0.000 1.044 242 K CA 0.943 57.227 56.287 -0.005 0.000 0.973 242 K CB -0.600 31.902 32.500 0.003 0.000 0.767 242 K HN 0.645 nan 8.250 nan 0.000 0.475 243 N N 0.628 119.321 118.700 -0.013 0.000 2.327 243 N HA 0.085 4.826 4.740 0.003 0.000 0.231 243 N C 0.148 175.653 175.510 -0.008 0.000 1.130 243 N CA -0.193 52.854 53.050 -0.006 0.000 0.845 243 N CB -0.104 38.385 38.487 0.002 0.000 1.073 243 N HN 0.076 nan 8.380 nan 0.000 0.496 244 I N -4.382 116.176 120.570 -0.020 0.000 2.894 244 I HA 0.544 4.716 4.170 0.003 0.000 0.302 244 I C -0.919 175.179 176.117 -0.032 0.000 1.188 244 I CA -1.136 60.153 61.300 -0.019 0.000 1.014 244 I CB 2.214 40.200 38.000 -0.023 0.000 1.242 244 I HN -0.212 nan 8.210 nan 0.000 0.430 245 S N 2.434 118.121 115.700 -0.021 0.000 2.610 245 S HA 0.665 5.136 4.470 0.003 0.000 0.273 245 S C -0.367 174.196 174.600 -0.061 0.000 1.274 245 S CA -0.545 57.640 58.200 -0.025 0.000 1.023 245 S CB 1.703 64.909 63.200 0.009 0.000 0.962 245 S HN 0.444 nan 8.310 nan 0.000 0.523 246 V N 4.079 123.937 119.914 -0.092 0.000 2.482 246 V HA 0.533 4.655 4.120 0.003 0.000 0.295 246 V C -0.218 175.837 176.094 -0.065 0.000 1.026 246 V CA -0.578 61.614 62.300 -0.181 0.000 0.856 246 V CB 0.804 32.315 31.823 -0.519 0.000 1.001 246 V HN 0.831 nan 8.190 nan 0.000 0.424 247 I N 1.827 122.405 120.570 0.014 0.000 3.239 247 I HA 1.103 5.275 4.170 0.003 0.000 0.314 247 I C -0.441 175.768 176.117 0.153 0.000 1.126 247 I CA -1.088 60.276 61.300 0.107 0.000 0.973 247 I CB 2.567 40.695 38.000 0.212 0.000 1.252 247 I HN 0.619 nan 8.210 nan 0.000 0.463 248 A N 2.075 124.971 122.820 0.126 0.000 2.547 248 A HA 0.764 5.085 4.320 0.003 0.000 0.297 248 A C -1.619 175.855 177.584 -0.183 0.000 1.056 248 A CA -0.541 51.522 52.037 0.044 0.000 0.688 248 A CB 1.961 20.956 19.000 -0.009 0.000 1.282 248 A HN 0.576 nan 8.150 nan 0.000 0.400 249 V N 1.209 120.774 119.914 -0.583 0.000 2.447 249 V HA 0.334 4.456 4.120 0.003 0.000 0.292 249 V C -0.803 174.939 176.094 -0.587 0.000 1.021 249 V CA -0.504 61.300 62.300 -0.826 0.000 0.850 249 V CB 1.162 31.941 31.823 -1.740 0.000 1.005 249 V HN 1.011 nan 8.190 nan 0.000 0.426 250 C N 6.943 126.025 119.300 -0.364 0.000 2.258 250 C HA 0.457 4.919 4.460 0.003 0.000 0.321 250 C C -2.387 172.471 174.990 -0.221 0.000 1.168 250 C CA -1.746 57.135 59.018 -0.229 0.000 1.531 250 C CB 0.497 28.160 27.740 -0.128 0.000 2.095 250 C HN 0.564 nan 8.230 nan 0.000 0.449 251 P HA 0.081 nan 4.420 nan 0.000 0.271 251 P C -0.010 177.221 177.300 -0.114 0.000 1.220 251 P CA 0.230 63.236 63.100 -0.157 0.000 0.768 251 P CB 0.509 32.130 31.700 -0.133 0.000 0.848 252 K N 2.997 123.345 120.400 -0.087 0.000 2.758 252 K HA 0.496 4.818 4.320 0.003 0.000 0.250 252 K C 0.491 177.065 176.600 -0.045 0.000 1.268 252 K CA -0.024 56.238 56.287 -0.043 0.000 1.228 252 K CB -0.126 32.384 32.500 0.017 0.000 1.715 252 K HN 0.716 nan 8.250 nan 0.000 0.334 253 G N 0.798 109.556 108.800 -0.069 0.000 2.387 253 G HA2 0.218 4.179 3.960 0.003 0.000 0.294 253 G HA3 0.218 4.179 3.960 0.003 0.000 0.294 253 G C -0.638 174.194 174.900 -0.113 0.000 1.509 253 G CA -1.130 43.928 45.100 -0.071 0.000 0.806 253 G HN 0.296 nan 8.290 nan 0.000 0.546 254 M N 1.070 120.576 119.600 -0.158 0.000 2.245 254 M HA 0.547 5.029 4.480 0.003 0.000 0.330 254 M C 1.449 177.634 176.300 -0.193 0.000 1.098 254 M CA 0.733 55.898 55.300 -0.225 0.000 1.172 254 M CB 0.784 33.157 32.600 -0.378 0.000 1.467 254 M HN 0.818 nan 8.290 nan 0.000 0.454 255 G N 1.583 110.267 108.800 -0.193 0.000 2.529 255 G HA2 -0.132 3.830 3.960 0.003 0.000 0.219 255 G HA3 -0.132 3.830 3.960 0.003 0.000 0.219 255 G C -1.003 173.830 174.900 -0.112 0.000 1.177 255 G CA 0.835 45.840 45.100 -0.158 0.000 0.773 255 G HN 0.708 nan 8.290 nan 0.000 0.573 256 P HA -0.091 nan 4.420 nan 0.000 0.219 256 P C 2.305 179.716 177.300 0.185 0.000 1.146 256 P CA 1.989 65.144 63.100 0.091 0.000 0.808 256 P CB -0.094 31.627 31.700 0.034 0.000 0.779 257 S N -1.903 113.835 115.700 0.063 0.000 2.414 257 S HA -0.060 4.411 4.470 0.003 0.000 0.227 257 S C 1.935 176.563 174.600 0.047 0.000 1.022 257 S CA 0.793 59.081 58.200 0.146 0.000 0.958 257 S CB -1.512 61.775 63.200 0.145 0.000 0.797 257 S HN -0.059 nan 8.310 nan 0.000 0.493 258 V N 2.129 122.043 119.914 0.001 0.000 2.343 258 V HA -0.098 4.024 4.120 0.003 0.000 0.247 258 V C 2.974 179.080 176.094 0.020 0.000 1.051 258 V CA 2.162 64.461 62.300 -0.001 0.000 1.036 258 V CB -0.791 31.006 31.823 -0.045 0.000 0.654 258 V HN 0.447 nan 8.190 nan 0.000 0.451 259 R N 0.634 121.128 120.500 -0.010 0.000 2.062 259 R HA -0.102 4.240 4.340 0.003 0.000 0.229 259 R C 2.317 178.592 176.300 -0.041 0.000 1.128 259 R CA 1.664 57.758 56.100 -0.011 0.000 0.960 259 R CB -0.668 29.627 30.300 -0.009 0.000 0.855 259 R HN 0.348 nan 8.270 nan 0.000 0.432 260 R N 0.362 120.736 120.500 -0.210 0.000 2.080 260 R HA -0.013 4.329 4.340 0.003 0.000 0.236 260 R C 2.185 178.381 176.300 -0.174 0.000 1.137 260 R CA 1.874 57.708 56.100 -0.443 0.000 0.943 260 R CB -0.939 28.849 30.300 -0.853 0.000 0.846 260 R HN 0.374 nan 8.270 nan 0.000 0.431 261 L N -0.649 120.540 121.223 -0.057 0.000 2.131 261 L HA -0.167 4.175 4.340 0.003 0.000 0.210 261 L C 2.152 179.042 176.870 0.034 0.000 1.092 261 L CA 1.380 56.217 54.840 -0.004 0.000 0.759 261 L CB -0.496 41.580 42.059 0.028 0.000 0.903 261 L HN 0.278 nan 8.230 nan 0.000 0.435 262 Y N -0.161 120.121 120.300 -0.029 0.000 2.145 262 Y HA -0.259 4.291 4.550 0.001 0.000 0.286 262 Y C 2.362 178.268 175.900 0.009 0.000 1.145 262 Y CA 1.781 59.889 58.100 0.013 0.000 1.148 262 Y CB -0.224 38.251 38.460 0.025 0.000 0.981 262 Y HN -0.150 nan 8.280 nan 0.000 0.507 263 V N 0.735 120.725 119.914 0.126 0.000 2.287 263 V HA -0.372 3.750 4.120 0.003 0.000 0.248 263 V C 2.220 178.288 176.094 -0.044 0.000 1.053 263 V CA 2.419 64.745 62.300 0.044 0.000 1.027 263 V CB -0.801 31.039 31.823 0.029 0.000 0.646 263 V HN 0.474 nan 8.190 nan 0.000 0.447 264 Q N -0.058 119.708 119.800 -0.057 0.000 2.181 264 Q HA -0.150 4.192 4.340 0.003 0.000 0.205 264 Q C 2.297 178.256 176.000 -0.069 0.000 0.980 264 Q CA 1.509 57.279 55.803 -0.055 0.000 0.862 264 Q CB -0.502 28.205 28.738 -0.051 0.000 0.905 264 Q HN 0.739 nan 8.270 nan 0.000 0.429 265 G N 1.116 109.852 108.800 -0.106 0.000 2.471 265 G HA2 -0.212 3.749 3.960 0.003 0.000 0.219 265 G HA3 -0.212 3.749 3.960 0.003 0.000 0.219 265 G C 1.124 175.931 174.900 -0.155 0.000 1.125 265 G CA 0.251 45.269 45.100 -0.136 0.000 0.775 265 G HN 0.228 nan 8.290 nan 0.000 0.548 266 K N 0.363 120.666 120.400 -0.162 0.000 2.360 266 K HA -0.065 4.256 4.320 0.003 0.000 0.201 266 K C 1.977 178.539 176.600 -0.063 0.000 1.046 266 K CA 1.040 57.258 56.287 -0.114 0.000 0.945 266 K CB 0.008 32.466 32.500 -0.069 0.000 0.750 266 K HN 0.437 nan 8.250 nan 0.000 0.464 267 E N 0.340 120.507 120.200 -0.055 0.000 2.385 267 E HA -0.042 4.310 4.350 0.003 0.000 0.194 267 E C 0.969 177.546 176.600 -0.039 0.000 1.013 267 E CA 0.324 56.703 56.400 -0.035 0.000 0.866 267 E CB 0.415 30.100 29.700 -0.026 0.000 0.832 267 E HN 0.138 nan 8.360 nan 0.000 0.500 268 V N -1.415 118.466 119.914 -0.055 0.000 4.114 268 V HA 0.327 4.449 4.120 0.003 0.000 0.293 268 V C 0.250 176.298 176.094 -0.076 0.000 1.371 268 V CA -0.936 61.331 62.300 -0.054 0.000 0.929 268 V CB 0.614 32.409 31.823 -0.046 0.000 1.281 268 V HN -0.175 nan 8.190 nan 0.000 0.468 269 N N 0.865 119.517 118.700 -0.080 0.000 2.389 269 N HA 0.465 5.207 4.740 0.003 0.000 0.237 269 N C 0.139 175.562 175.510 -0.145 0.000 1.148 269 N CA 1.083 54.066 53.050 -0.112 0.000 0.854 269 N CB -0.493 37.939 38.487 -0.091 0.000 1.115 269 N HN 1.541 nan 8.380 nan 0.000 0.492 270 G N -0.951 107.762 108.800 -0.146 0.000 2.662 270 G HA2 0.416 4.377 3.960 0.003 0.000 0.686 270 G HA3 0.416 4.377 3.960 0.003 0.000 0.686 270 G C -1.098 173.746 174.900 -0.092 0.000 1.271 270 G CA -0.511 44.493 45.100 -0.160 0.000 0.816 270 G HN 0.716 nan 8.290 nan 0.000 0.608 271 A N -0.767 122.009 122.820 -0.073 0.000 2.586 271 A HA 1.277 5.598 4.320 0.003 0.000 0.291 271 A C 0.517 178.127 177.584 0.044 0.000 1.062 271 A CA 1.022 53.051 52.037 -0.013 0.000 0.666 271 A CB 0.939 19.925 19.000 -0.024 0.000 1.281 271 A HN 3.026 nan 8.150 nan 0.000 0.421 272 G N -0.776 108.060 108.800 0.060 0.000 2.392 272 G HA2 0.507 4.469 3.960 0.003 0.000 0.260 272 G HA3 0.507 4.469 3.960 0.003 0.000 0.260 272 G C -1.960 172.968 174.900 0.046 0.000 1.226 272 G CA -0.187 44.965 45.100 0.087 0.000 0.913 272 G HN 0.981 nan 8.290 nan 0.000 0.483 273 I N 1.785 122.368 120.570 0.022 0.000 2.465 273 I HA 0.359 4.531 4.170 0.003 0.000 0.291 273 I C -0.535 175.542 176.117 -0.066 0.000 1.014 273 I CA -1.099 60.191 61.300 -0.016 0.000 1.093 273 I CB 1.439 39.424 38.000 -0.025 0.000 1.267 273 I HN 0.357 nan 8.210 nan 0.000 0.431 274 N N 3.535 122.167 118.700 -0.112 0.000 2.407 274 N HA 0.106 4.848 4.740 0.003 0.000 0.250 274 N C -0.329 175.069 175.510 -0.186 0.000 1.236 274 N CA 0.371 53.279 53.050 -0.237 0.000 0.879 274 N CB 0.665 38.889 38.487 -0.438 0.000 1.088 274 N HN 0.488 nan 8.380 nan 0.000 0.450 275 S N -0.496 115.067 115.700 -0.229 0.000 2.570 275 S HA 0.540 5.012 4.470 0.003 0.000 0.286 275 S C -0.417 173.868 174.600 -0.525 0.000 1.099 275 S CA -0.960 57.065 58.200 -0.292 0.000 0.913 275 S CB 1.502 64.524 63.200 -0.295 0.000 1.085 275 S HN 0.587 nan 8.310 nan 0.000 0.480 276 S N 1.498 116.792 115.700 -0.677 0.000 2.549 276 S HA 0.878 5.349 4.470 0.003 0.000 0.297 276 S C -0.696 173.638 174.600 -0.444 0.000 1.115 276 S CA -0.725 56.875 58.200 -1.000 0.000 1.059 276 S CB 0.713 63.294 63.200 -1.031 0.000 1.046 276 S HN 0.704 nan 8.310 nan 0.000 0.506 277 F N -0.345 119.291 119.950 -0.522 0.000 2.603 277 F HA 0.963 5.492 4.527 0.004 0.000 0.317 277 F C -0.741 174.883 175.800 -0.292 0.000 1.066 277 F CA -1.191 56.577 58.000 -0.388 0.000 0.941 277 F CB 1.171 39.946 39.000 -0.376 0.000 1.291 277 F HN 0.921 nan 8.300 nan 0.000 0.472 278 A N 1.652 124.247 122.820 -0.376 0.000 2.515 278 A HA 0.750 5.071 4.320 0.003 0.000 0.298 278 A C -2.059 175.441 177.584 -0.140 0.000 1.059 278 A CA -0.801 50.986 52.037 -0.417 0.000 0.698 278 A CB 1.803 20.635 19.000 -0.280 0.000 1.289 278 A HN 0.958 nan 8.150 nan 0.000 0.404 279 V N 2.635 122.471 119.914 -0.131 0.000 2.305 279 V HA 0.206 4.327 4.120 0.003 0.000 0.275 279 V C 0.745 176.833 176.094 -0.009 0.000 1.020 279 V CA -0.003 62.300 62.300 0.006 0.000 0.811 279 V CB 0.412 32.274 31.823 0.066 0.000 1.031 279 V HN 1.140 nan 8.190 nan 0.000 0.439 280 H N 3.182 122.189 119.070 -0.105 0.000 2.372 280 H HA 0.186 4.743 4.556 0.002 0.000 0.301 280 H C 0.942 176.219 175.328 -0.085 0.000 1.065 280 H CA 1.693 57.674 56.048 -0.112 0.000 1.364 280 H CB 0.555 30.213 29.762 -0.174 0.000 1.406 280 H HN 0.597 nan 8.280 nan 0.000 0.521 281 Q N 0.104 119.844 119.800 -0.100 0.000 2.289 281 Q HA 0.242 4.583 4.340 0.003 0.000 0.270 281 Q C -2.012 173.960 176.000 -0.045 0.000 1.038 281 Q CA -0.891 54.842 55.803 -0.117 0.000 0.812 281 Q CB 1.988 30.662 28.738 -0.107 0.000 1.300 281 Q HN 0.254 nan 8.270 nan 0.000 0.427 282 D N 2.687 123.070 120.400 -0.029 0.000 2.542 282 D HA 0.215 4.856 4.640 0.003 0.000 0.252 282 D C -0.019 176.283 176.300 0.002 0.000 1.222 282 D CA -0.338 53.664 54.000 0.004 0.000 0.895 282 D CB 1.991 42.806 40.800 0.026 0.000 1.207 282 D HN 0.368 nan 8.370 nan 0.000 0.558 283 V N 1.310 121.228 119.914 0.007 0.000 3.621 283 V HA 0.349 4.471 4.120 0.003 0.000 0.285 283 V C 0.250 176.353 176.094 0.015 0.000 1.346 283 V CA 0.673 62.977 62.300 0.007 0.000 1.104 283 V CB -0.044 31.780 31.823 0.002 0.000 0.913 283 V HN 0.487 nan 8.190 nan 0.000 0.432 284 D N -1.953 118.462 120.400 0.024 0.000 2.489 284 D HA 0.257 4.899 4.640 0.003 0.000 0.343 284 D C 1.403 177.725 176.300 0.036 0.000 1.295 284 D CA 0.578 54.595 54.000 0.028 0.000 0.908 284 D CB 0.018 40.835 40.800 0.028 0.000 1.382 284 D HN 0.816 nan 8.370 nan 0.000 0.468 285 G N 0.961 109.787 108.800 0.043 0.000 2.176 285 G HA2 -0.388 3.574 3.960 0.003 0.000 0.253 285 G HA3 -0.388 3.574 3.960 0.003 0.000 0.253 285 G C 1.209 176.151 174.900 0.070 0.000 0.979 285 G CA 0.336 45.468 45.100 0.054 0.000 0.641 285 G HN 0.389 nan 8.290 nan 0.000 0.530 286 R N 0.445 120.989 120.500 0.073 0.000 2.246 286 R HA 0.467 4.809 4.340 0.003 0.000 0.199 286 R C 2.978 179.349 176.300 0.118 0.000 0.984 286 R CA 1.032 57.187 56.100 0.092 0.000 1.015 286 R CB -0.206 30.147 30.300 0.089 0.000 0.930 286 R HN 0.496 nan 8.270 nan 0.000 0.475 287 A N 1.033 123.920 122.820 0.111 0.000 1.896 287 A HA -0.265 4.057 4.320 0.003 0.000 0.220 287 A C 2.085 179.773 177.584 0.174 0.000 1.206 287 A CA 2.404 54.521 52.037 0.134 0.000 0.647 287 A CB -1.075 17.989 19.000 0.108 0.000 0.828 287 A HN 0.259 nan 8.150 nan 0.000 0.455 288 T N -0.116 114.547 114.554 0.182 0.000 2.708 288 T HA -0.125 4.227 4.350 0.003 0.000 0.266 288 T C 1.515 176.288 174.700 0.122 0.000 1.037 288 T CA 1.514 63.738 62.100 0.207 0.000 1.146 288 T CB -0.416 68.611 68.868 0.264 0.000 0.865 288 T HN 0.504 nan 8.240 nan 0.000 0.435 289 D N 0.635 121.130 120.400 0.157 0.000 2.183 289 D HA -0.007 4.634 4.640 0.003 0.000 0.203 289 D C 2.262 178.693 176.300 0.218 0.000 0.969 289 D CA 0.496 54.611 54.000 0.193 0.000 0.842 289 D CB -0.293 40.592 40.800 0.142 0.000 0.957 289 D HN 0.207 nan 8.370 nan 0.000 0.484 290 V N 1.615 121.671 119.914 0.237 0.000 2.307 290 V HA -0.222 3.900 4.120 0.003 0.000 0.245 290 V C 2.588 178.918 176.094 0.392 0.000 1.045 290 V CA 1.807 64.328 62.300 0.367 0.000 1.024 290 V CB -0.735 31.269 31.823 0.302 0.000 0.651 290 V HN 0.163 nan 8.190 nan 0.000 0.449 291 A N -0.393 122.588 122.820 0.268 0.000 1.902 291 A HA -0.170 4.151 4.320 0.003 0.000 0.217 291 A C 2.123 179.662 177.584 -0.074 0.000 1.181 291 A CA 1.729 53.896 52.037 0.216 0.000 0.623 291 A CB -0.583 18.533 19.000 0.193 0.000 0.818 291 A HN 0.398 nan 8.150 nan 0.000 0.443 292 L N -0.089 120.979 121.223 -0.259 0.000 2.046 292 L HA -0.081 4.260 4.340 0.003 0.000 0.208 292 L C 2.663 179.277 176.870 -0.427 0.000 1.077 292 L CA 1.937 56.488 54.840 -0.482 0.000 0.747 292 L CB -1.348 40.485 42.059 -0.377 0.000 0.896 292 L HN 0.401 nan 8.230 nan 0.000 0.432 293 G N -2.041 106.700 108.800 -0.098 0.000 2.408 293 G HA2 -0.317 3.644 3.960 0.003 0.000 0.217 293 G HA3 -0.317 3.644 3.960 0.003 0.000 0.217 293 G C 1.396 176.376 174.900 0.132 0.000 1.150 293 G CA 0.554 45.581 45.100 -0.121 0.000 0.776 293 G HN 0.476 nan 8.290 nan 0.000 0.542 294 W N 1.771 123.169 121.300 0.163 0.000 2.355 294 W HA -0.079 4.581 4.660 0.000 0.000 0.309 294 W C 2.688 179.218 176.519 0.018 0.000 1.206 294 W CA 1.377 58.835 57.345 0.188 0.000 1.284 294 W CB -0.914 28.626 29.460 0.133 0.000 1.145 294 W HN 0.218 nan 8.180 nan 0.000 0.502 295 S N 0.140 115.778 115.700 -0.102 0.000 2.368 295 S HA -0.198 4.273 4.470 0.003 0.000 0.225 295 S C 2.101 176.638 174.600 -0.105 0.000 1.030 295 S CA 1.845 59.892 58.200 -0.254 0.000 0.999 295 S CB -0.512 62.477 63.200 -0.352 0.000 0.844 295 S HN 0.266 nan 8.310 nan 0.000 0.459 296 I N 1.474 121.970 120.570 -0.124 0.000 2.226 296 I HA -0.151 4.021 4.170 0.003 0.000 0.245 296 I C 2.642 178.886 176.117 0.212 0.000 1.100 296 I CA 1.121 62.415 61.300 -0.010 0.000 1.374 296 I CB -0.392 37.496 38.000 -0.188 0.000 1.057 296 I HN 0.374 nan 8.210 nan 0.000 0.413 297 A N 0.287 123.190 122.820 0.138 0.000 2.070 297 A HA -0.098 4.224 4.320 0.003 0.000 0.220 297 A C 2.206 179.835 177.584 0.076 0.000 1.159 297 A CA 1.135 53.201 52.037 0.048 0.000 0.656 297 A CB -0.612 18.455 19.000 0.111 0.000 0.800 297 A HN 0.427 nan 8.150 nan 0.000 0.453 298 L N -1.875 119.417 121.223 0.115 0.000 2.418 298 L HA 0.135 4.476 4.340 0.003 0.000 0.218 298 L C 1.742 178.736 176.870 0.207 0.000 1.125 298 L CA 0.750 55.624 54.840 0.058 0.000 0.835 298 L CB -0.173 41.890 42.059 0.006 0.000 0.953 298 L HN 0.592 nan 8.230 nan 0.000 0.454 299 G N -0.606 108.380 108.800 0.311 0.000 2.148 299 G HA2 -0.228 3.734 3.960 0.003 0.000 0.203 299 G HA3 -0.228 3.734 3.960 0.003 0.000 0.203 299 G C 0.221 175.214 174.900 0.156 0.000 0.993 299 G CA 0.049 45.358 45.100 0.348 0.000 0.661 299 G HN 0.238 nan 8.290 nan 0.000 0.518 300 S N 1.708 117.453 115.700 0.074 0.000 2.629 300 S HA 0.275 4.747 4.470 0.003 0.000 0.302 300 S C -0.495 174.129 174.600 0.040 0.000 1.244 300 S CA 0.167 58.371 58.200 0.007 0.000 1.098 300 S CB 1.337 64.495 63.200 -0.071 0.000 0.858 300 S HN 0.263 nan 8.310 nan 0.000 0.502 301 P HA -0.026 nan 4.420 nan 0.000 0.215 301 P C 0.114 177.549 177.300 0.225 0.000 1.153 301 P CA 1.047 64.216 63.100 0.116 0.000 0.853 301 P CB 0.127 31.901 31.700 0.124 0.000 0.788 302 F N -3.434 116.561 119.950 0.074 0.000 2.591 302 F HA 0.667 5.195 4.527 0.001 0.000 0.309 302 F C -1.355 174.536 175.800 0.152 0.000 1.098 302 F CA -0.945 57.119 58.000 0.107 0.000 0.937 302 F CB 0.916 39.988 39.000 0.121 0.000 1.250 302 F HN -0.474 nan 8.300 nan 0.000 0.447 303 T N 5.113 119.874 114.554 0.346 0.000 2.807 303 T HA 0.682 5.033 4.350 0.003 0.000 0.279 303 T C -1.064 173.918 174.700 0.470 0.000 0.993 303 T CA -0.375 61.831 62.100 0.177 0.000 0.970 303 T CB 1.098 69.927 68.868 -0.064 0.000 0.950 303 T HN 0.597 nan 8.240 nan 0.000 0.441 304 F N 0.514 120.640 119.950 0.292 0.000 2.611 304 F HA 0.941 5.470 4.527 0.003 0.000 0.324 304 F C -0.225 175.723 175.800 0.247 0.000 1.061 304 F CA -1.987 56.236 58.000 0.372 0.000 0.954 304 F CB 0.680 39.931 39.000 0.418 0.000 1.301 304 F HN 0.609 nan 8.300 nan 0.000 0.482 305 A N 1.023 124.019 122.820 0.294 0.000 2.304 305 A HA 0.767 5.089 4.320 0.003 0.000 0.301 305 A C -0.111 177.434 177.584 -0.065 0.000 1.132 305 A CA 0.087 51.990 52.037 -0.224 0.000 0.819 305 A CB 1.052 19.979 19.000 -0.121 0.000 1.094 305 A HN 1.111 nan 8.150 nan 0.000 0.492 306 T N -0.934 113.355 114.554 -0.441 0.000 2.637 306 T HA 0.712 5.064 4.350 0.003 0.000 0.303 306 T C -0.422 173.837 174.700 -0.735 0.000 1.288 306 T CA 0.313 62.125 62.100 -0.481 0.000 1.040 306 T CB 1.110 69.858 68.868 -0.200 0.000 1.644 306 T HN 1.489 nan 8.240 nan 0.000 0.480 307 T N -0.076 114.105 114.554 -0.623 0.000 2.916 307 T HA 0.588 4.940 4.350 0.003 0.000 0.292 307 T C 1.518 176.075 174.700 -0.239 0.000 1.064 307 T CA -0.895 60.939 62.100 -0.444 0.000 1.011 307 T CB 0.950 69.561 68.868 -0.427 0.000 1.152 307 T HN 0.465 nan 8.240 nan 0.000 0.510 308 L N 0.103 121.245 121.223 -0.135 0.000 2.042 308 L HA -0.066 4.276 4.340 0.003 0.000 0.210 308 L C 2.904 179.732 176.870 -0.069 0.000 1.076 308 L CA 1.966 56.764 54.840 -0.070 0.000 0.749 308 L CB -0.525 41.486 42.059 -0.081 0.000 0.893 308 L HN 0.900 nan 8.230 nan 0.000 0.432 309 E N -0.434 119.677 120.200 -0.149 0.000 2.047 309 E HA -0.225 4.126 4.350 0.003 0.000 0.191 309 E C 2.299 178.576 176.600 -0.539 0.000 0.987 309 E CA 0.886 57.018 56.400 -0.448 0.000 0.799 309 E CB 0.143 29.688 29.700 -0.259 0.000 0.752 309 E HN 0.371 nan 8.360 nan 0.000 0.449 310 Q N 0.406 120.053 119.800 -0.254 0.000 2.124 310 Q HA -0.193 4.149 4.340 0.003 0.000 0.202 310 Q C 2.068 178.081 176.000 0.022 0.000 0.977 310 Q CA 1.099 56.855 55.803 -0.079 0.000 0.850 310 Q CB -0.199 28.516 28.738 -0.038 0.000 0.901 310 Q HN 0.370 nan 8.270 nan 0.000 0.429 311 E N 0.436 120.609 120.200 -0.045 0.000 2.047 311 E HA -0.167 4.184 4.350 0.003 0.000 0.191 311 E C 2.085 178.759 176.600 0.123 0.000 0.987 311 E CA 1.246 57.674 56.400 0.047 0.000 0.799 311 E CB -0.168 29.545 29.700 0.023 0.000 0.752 311 E HN 0.490 nan 8.360 nan 0.000 0.449 312 Y N 0.768 121.087 120.300 0.032 0.000 2.224 312 Y HA -0.026 4.526 4.550 0.002 0.000 0.289 312 Y C 1.994 177.921 175.900 0.045 0.000 1.146 312 Y CA 1.221 59.330 58.100 0.015 0.000 1.182 312 Y CB -0.617 37.730 38.460 -0.189 0.000 0.983 312 Y HN -0.131 nan 8.280 nan 0.000 0.524 313 K N 0.718 121.010 120.400 -0.178 0.000 2.026 313 K HA -0.129 4.192 4.320 0.003 0.000 0.208 313 K C 2.384 178.930 176.600 -0.089 0.000 1.048 313 K CA 1.901 58.080 56.287 -0.180 0.000 0.929 313 K CB -0.291 32.065 32.500 -0.240 0.000 0.713 313 K HN 0.566 nan 8.250 nan 0.000 0.439 314 S N 0.874 116.583 115.700 0.014 0.000 2.395 314 S HA -0.143 4.329 4.470 0.003 0.000 0.225 314 S C 1.835 176.538 174.600 0.171 0.000 1.027 314 S CA 1.068 59.271 58.200 0.006 0.000 0.965 314 S CB -0.164 62.942 63.200 -0.157 0.000 0.812 314 S HN 0.232 nan 8.310 nan 0.000 0.482 315 D N 1.760 122.262 120.400 0.171 0.000 2.084 315 D HA -0.042 4.600 4.640 0.003 0.000 0.196 315 D C 1.983 178.370 176.300 0.145 0.000 0.985 315 D CA 1.324 55.420 54.000 0.160 0.000 0.826 315 D CB -0.144 40.788 40.800 0.221 0.000 0.978 315 D HN 0.448 nan 8.370 nan 0.000 0.456 316 I N 0.510 121.227 120.570 0.245 0.000 2.286 316 I HA -0.241 3.930 4.170 0.003 0.000 0.248 316 I C 2.437 178.606 176.117 0.087 0.000 1.115 316 I CA 0.717 62.133 61.300 0.194 0.000 1.392 316 I CB -0.370 37.789 38.000 0.266 0.000 1.065 316 I HN 0.054 nan 8.210 nan 0.000 0.418 317 F N 1.749 121.659 119.950 -0.067 0.000 2.084 317 F HA -0.041 4.487 4.527 0.002 0.000 0.296 317 F C 2.338 178.090 175.800 -0.079 0.000 1.111 317 F CA 1.620 59.548 58.000 -0.121 0.000 1.224 317 F CB -0.937 38.004 39.000 -0.099 0.000 0.991 317 F HN -0.037 nan 8.300 nan 0.000 0.471 318 G N 0.653 109.323 108.800 -0.216 0.000 2.442 318 G HA2 -0.314 3.647 3.960 0.003 0.000 0.219 318 G HA3 -0.314 3.647 3.960 0.003 0.000 0.219 318 G C 1.489 176.226 174.900 -0.273 0.000 1.141 318 G CA 0.981 45.885 45.100 -0.328 0.000 0.763 318 G HN 0.635 nan 8.290 nan 0.000 0.554 319 E N 0.347 120.450 120.200 -0.162 0.000 2.150 319 E HA -0.085 4.267 4.350 0.003 0.000 0.193 319 E C 2.374 178.910 176.600 -0.107 0.000 0.985 319 E CA 0.571 56.903 56.400 -0.114 0.000 0.814 319 E CB -0.279 29.377 29.700 -0.073 0.000 0.752 319 E HN 0.380 nan 8.360 nan 0.000 0.466 320 R N 0.971 121.377 120.500 -0.158 0.000 2.193 320 R HA 0.094 4.436 4.340 0.003 0.000 0.213 320 R C 1.670 177.911 176.300 -0.099 0.000 1.055 320 R CA 0.722 56.763 56.100 -0.098 0.000 0.995 320 R CB 0.116 30.225 30.300 -0.319 0.000 0.893 320 R HN 0.221 nan 8.270 nan 0.000 0.459 321 G N 0.651 109.236 108.800 -0.358 0.000 2.928 321 G HA2 -0.028 3.933 3.960 0.003 0.000 0.163 321 G HA3 -0.028 3.933 3.960 0.003 0.000 0.163 321 G C 0.825 175.472 174.900 -0.423 0.000 1.573 321 G CA -0.385 44.431 45.100 -0.472 0.000 1.084 321 G HN 0.050 nan 8.290 nan 0.000 0.569 322 I N 0.423 120.746 120.570 -0.412 0.000 2.236 322 I HA -0.182 3.990 4.170 0.003 0.000 0.249 322 I C 2.654 178.680 176.117 -0.152 0.000 1.102 322 I CA 1.219 62.337 61.300 -0.303 0.000 1.365 322 I CB -0.235 37.594 38.000 -0.286 0.000 1.051 322 I HN 0.337 nan 8.210 nan 0.000 0.420 323 L N -1.385 119.755 121.223 -0.137 0.000 2.046 323 L HA -0.187 4.155 4.340 0.003 0.000 0.208 323 L C 2.068 178.920 176.870 -0.029 0.000 1.077 323 L CA 1.431 56.234 54.840 -0.061 0.000 0.747 323 L CB -0.476 41.539 42.059 -0.073 0.000 0.896 323 L HN 0.292 nan 8.230 nan 0.000 0.432 324 L N -2.954 118.245 121.223 -0.039 0.000 2.865 324 L HA 0.254 4.596 4.340 0.003 0.000 0.167 324 L C 2.392 179.302 176.870 0.067 0.000 1.135 324 L CA 0.581 55.426 54.840 0.007 0.000 0.895 324 L CB -1.010 41.046 42.059 -0.006 0.000 1.643 324 L HN 0.036 nan 8.230 nan 0.000 0.518 325 G N 0.592 109.442 108.800 0.082 0.000 2.514 325 G HA2 -0.306 3.655 3.960 0.003 0.000 0.217 325 G HA3 -0.306 3.655 3.960 0.003 0.000 0.217 325 G C 1.632 176.615 174.900 0.137 0.000 1.198 325 G CA 1.358 46.575 45.100 0.195 0.000 0.780 325 G HN 0.416 nan 8.290 nan 0.000 0.565 326 A N -0.379 122.327 122.820 -0.190 0.000 1.902 326 A HA 0.090 4.412 4.320 0.003 0.000 0.217 326 A C 2.612 180.078 177.584 -0.196 0.000 1.181 326 A CA 1.957 53.619 52.037 -0.625 0.000 0.623 326 A CB -0.812 17.352 19.000 -1.394 0.000 0.818 326 A HN 0.645 nan 8.150 nan 0.000 0.443 327 V N -0.386 119.503 119.914 -0.041 0.000 2.515 327 V HA -0.246 3.876 4.120 0.003 0.000 0.250 327 V C 2.269 178.482 176.094 0.198 0.000 1.058 327 V CA 2.609 64.982 62.300 0.122 0.000 1.064 327 V CB -0.770 31.175 31.823 0.204 0.000 0.675 327 V HN 0.833 nan 8.190 nan 0.000 0.461 328 H N -0.448 118.675 119.070 0.087 0.000 2.321 328 H HA -0.082 4.476 4.556 0.003 0.000 0.300 328 H C 2.159 177.594 175.328 0.179 0.000 1.087 328 H CA 1.322 57.456 56.048 0.144 0.000 1.319 328 H CB -0.273 29.551 29.762 0.104 0.000 1.379 328 H HN 0.508 nan 8.280 nan 0.000 0.501 329 G N 0.952 109.836 108.800 0.139 0.000 2.418 329 G HA2 -0.215 3.746 3.960 0.003 0.000 0.217 329 G HA3 -0.215 3.746 3.960 0.003 0.000 0.217 329 G C 1.774 176.750 174.900 0.128 0.000 1.158 329 G CA 0.864 46.026 45.100 0.103 0.000 0.771 329 G HN 0.402 nan 8.290 nan 0.000 0.545 330 I N 0.154 120.797 120.570 0.121 0.000 2.179 330 I HA -0.155 4.016 4.170 0.003 0.000 0.242 330 I C 2.778 178.953 176.117 0.096 0.000 1.088 330 I CA 0.520 61.881 61.300 0.101 0.000 1.357 330 I CB -0.212 37.849 38.000 0.101 0.000 1.051 330 I HN 0.033 nan 8.210 nan 0.000 0.409 331 V N 0.659 120.655 119.914 0.137 0.000 2.343 331 V HA -0.249 3.873 4.120 0.003 0.000 0.247 331 V C 2.496 178.649 176.094 0.099 0.000 1.051 331 V CA 1.779 64.150 62.300 0.118 0.000 1.036 331 V CB -0.536 31.406 31.823 0.198 0.000 0.654 331 V HN 0.405 nan 8.190 nan 0.000 0.451 332 E N -0.985 119.307 120.200 0.153 0.000 2.072 332 E HA -0.232 4.120 4.350 0.003 0.000 0.191 332 E C 2.303 178.957 176.600 0.090 0.000 0.985 332 E CA 1.614 58.084 56.400 0.116 0.000 0.801 332 E CB -0.705 29.064 29.700 0.116 0.000 0.750 332 E HN 0.677 nan 8.360 nan 0.000 0.452 333 C N 1.030 120.367 119.300 0.062 0.000 2.413 333 C HA -0.119 4.342 4.460 0.003 0.000 0.277 333 C C 2.797 177.758 174.990 -0.048 0.000 1.228 333 C CA 0.694 59.726 59.018 0.023 0.000 1.731 333 C CB -1.153 26.614 27.740 0.044 0.000 2.042 333 C HN 0.332 nan 8.230 nan 0.000 0.468 334 L N -0.366 120.793 121.223 -0.107 0.000 2.093 334 L HA -0.024 4.317 4.340 0.003 0.000 0.208 334 L C 2.473 179.012 176.870 -0.552 0.000 1.085 334 L CA 1.651 56.246 54.840 -0.409 0.000 0.755 334 L CB -0.893 40.903 42.059 -0.438 0.000 0.904 334 L HN 0.414 nan 8.230 nan 0.000 0.435 335 F N 1.049 120.794 119.950 -0.343 0.000 2.091 335 F HA -0.287 4.242 4.527 0.003 0.000 0.299 335 F C 2.845 178.566 175.800 -0.132 0.000 1.103 335 F CA 1.767 59.645 58.000 -0.203 0.000 1.228 335 F CB -0.228 38.678 39.000 -0.156 0.000 0.984 335 F HN -0.124 nan 8.300 nan 0.000 0.477 336 R N 0.255 120.771 120.500 0.026 0.000 2.083 336 R HA -0.215 4.126 4.340 0.003 0.000 0.237 336 R C 2.627 178.859 176.300 -0.112 0.000 1.137 336 R CA 1.817 57.900 56.100 -0.028 0.000 0.951 336 R CB -0.440 29.879 30.300 0.032 0.000 0.851 336 R HN 0.320 nan 8.270 nan 0.000 0.434 337 R N -0.609 119.812 120.500 -0.132 0.000 2.080 337 R HA -0.197 4.144 4.340 0.003 0.000 0.236 337 R C 2.028 178.330 176.300 0.004 0.000 1.137 337 R CA 1.868 57.916 56.100 -0.087 0.000 0.943 337 R CB -0.446 29.788 30.300 -0.110 0.000 0.846 337 R HN 0.254 nan 8.270 nan 0.000 0.431 338 Y N 1.117 121.334 120.300 -0.139 0.000 2.128 338 Y HA -0.213 4.338 4.550 0.003 0.000 0.284 338 Y C 2.843 178.598 175.900 -0.240 0.000 1.154 338 Y CA 1.770 59.758 58.100 -0.186 0.000 1.149 338 Y CB -1.361 36.969 38.460 -0.218 0.000 0.976 338 Y HN 0.347 nan 8.280 nan 0.000 0.505 339 T N -2.233 112.203 114.554 -0.196 0.000 2.821 339 T HA -0.172 4.179 4.350 0.003 0.000 0.267 339 T C 1.675 176.300 174.700 -0.126 0.000 1.046 339 T CA 1.484 63.437 62.100 -0.245 0.000 1.139 339 T CB -0.440 68.182 68.868 -0.410 0.000 0.871 339 T HN 0.377 nan 8.240 nan 0.000 0.454 340 E N 1.156 121.299 120.200 -0.094 0.000 2.118 340 E HA -0.085 4.267 4.350 0.003 0.000 0.195 340 E C 2.295 178.871 176.600 -0.041 0.000 0.992 340 E CA 1.338 57.705 56.400 -0.055 0.000 0.804 340 E CB -0.180 29.495 29.700 -0.042 0.000 0.741 340 E HN 0.496 nan 8.360 nan 0.000 0.458 341 S N -1.175 114.507 115.700 -0.030 0.000 2.561 341 S HA 0.044 4.515 4.470 0.003 0.000 0.225 341 S C 1.254 175.828 174.600 -0.043 0.000 0.977 341 S CA 0.648 58.831 58.200 -0.028 0.000 0.926 341 S CB 0.571 63.763 63.200 -0.013 0.000 0.769 341 S HN 0.541 nan 8.310 nan 0.000 0.533 342 G N 1.065 109.832 108.800 -0.056 0.000 2.179 342 G HA2 -0.239 3.722 3.960 0.003 0.000 0.220 342 G HA3 -0.239 3.722 3.960 0.003 0.000 0.220 342 G C 0.059 174.915 174.900 -0.074 0.000 0.990 342 G CA 0.018 45.083 45.100 -0.059 0.000 0.646 342 G HN 0.450 nan 8.290 nan 0.000 0.517 343 M N 2.711 122.255 119.600 -0.094 0.000 2.238 343 M HA 0.493 4.974 4.480 0.003 0.000 0.347 343 M C 1.371 177.598 176.300 -0.121 0.000 1.173 343 M CA 0.280 55.509 55.300 -0.118 0.000 1.147 343 M CB 0.637 33.141 32.600 -0.160 0.000 1.547 343 M HN 0.677 nan 8.290 nan 0.000 0.455 344 S N 3.106 118.748 115.700 -0.096 0.000 2.576 344 S HA 0.057 4.528 4.470 0.003 0.000 0.272 344 S C 0.640 175.185 174.600 -0.091 0.000 1.352 344 S CA -0.279 57.875 58.200 -0.077 0.000 1.021 344 S CB 0.692 63.864 63.200 -0.046 0.000 0.887 344 S HN 0.850 nan 8.310 nan 0.000 0.542 345 E N 1.089 121.256 120.200 -0.056 0.000 2.110 345 E HA -0.221 4.130 4.350 0.003 0.000 0.193 345 E C 1.674 178.355 176.600 0.135 0.000 0.988 345 E CA 1.703 58.113 56.400 0.017 0.000 0.804 345 E CB -0.322 29.456 29.700 0.131 0.000 0.745 345 E HN 0.986 nan 8.360 nan 0.000 0.458 346 D N 0.487 120.925 120.400 0.064 0.000 2.097 346 D HA -0.196 4.446 4.640 0.003 0.000 0.195 346 D C 1.866 178.217 176.300 0.085 0.000 0.989 346 D CA 0.789 54.828 54.000 0.065 0.000 0.827 346 D CB -0.148 40.660 40.800 0.013 0.000 0.966 346 D HN 0.019 nan 8.370 nan 0.000 0.456 347 L N 0.391 121.625 121.223 0.019 0.000 2.141 347 L HA 0.175 4.517 4.340 0.003 0.000 0.209 347 L C 2.480 179.332 176.870 -0.030 0.000 1.094 347 L CA 1.441 56.265 54.840 -0.027 0.000 0.763 347 L CB -1.172 40.835 42.059 -0.086 0.000 0.908 347 L HN 0.286 nan 8.230 nan 0.000 0.437 348 A N -1.901 120.918 122.820 -0.000 0.000 1.930 348 A HA -0.266 4.056 4.320 0.003 0.000 0.217 348 A C 2.280 180.049 177.584 0.308 0.000 1.175 348 A CA 1.401 53.471 52.037 0.055 0.000 0.627 348 A CB -0.856 17.949 19.000 -0.324 0.000 0.815 348 A HN 0.466 nan 8.150 nan 0.000 0.443 349 Y N 0.653 121.120 120.300 0.278 0.000 2.200 349 Y HA -0.124 4.428 4.550 0.003 0.000 0.290 349 Y C 2.243 178.197 175.900 0.089 0.000 1.137 349 Y CA 2.093 60.307 58.100 0.190 0.000 1.163 349 Y CB -0.123 38.377 38.460 0.067 0.000 0.988 349 Y HN 0.242 nan 8.280 nan 0.000 0.518 350 K N -0.150 120.399 120.400 0.249 0.000 2.057 350 K HA -0.161 4.160 4.320 0.003 0.000 0.207 350 K C 1.474 178.106 176.600 0.053 0.000 1.049 350 K CA 1.399 57.771 56.287 0.141 0.000 0.931 350 K CB -0.203 32.359 32.500 0.103 0.000 0.714 350 K HN 0.293 nan 8.250 nan 0.000 0.440 351 N N 0.305 119.003 118.700 -0.003 0.000 2.521 351 N HA -0.063 4.678 4.740 0.003 0.000 0.188 351 N C 1.296 176.892 175.510 0.143 0.000 1.146 351 N CA 1.222 54.235 53.050 -0.062 0.000 0.893 351 N CB 0.303 38.437 38.487 -0.588 0.000 0.975 351 N HN 0.415 nan 8.380 nan 0.000 0.451 352 T N -3.625 110.989 114.554 0.100 0.000 3.478 352 T HA 0.132 4.483 4.350 0.003 0.000 0.223 352 T C 1.898 176.562 174.700 -0.061 0.000 0.958 352 T CA 0.148 62.290 62.100 0.070 0.000 1.324 352 T CB -0.494 68.399 68.868 0.042 0.000 1.262 352 T HN -0.207 nan 8.240 nan 0.000 0.379 353 V N 2.642 122.401 119.914 -0.257 0.000 2.261 353 V HA -0.119 4.003 4.120 0.003 0.000 0.246 353 V C 3.027 179.056 176.094 -0.108 0.000 1.047 353 V CA 2.089 64.217 62.300 -0.286 0.000 1.015 353 V CB -0.772 30.606 31.823 -0.742 0.000 0.642 353 V HN 0.488 nan 8.190 nan 0.000 0.446 354 E N -0.552 119.606 120.200 -0.070 0.000 2.077 354 E HA -0.243 4.108 4.350 0.003 0.000 0.193 354 E C 2.314 178.986 176.600 0.119 0.000 0.989 354 E CA 1.666 58.134 56.400 0.113 0.000 0.800 354 E CB -0.947 28.841 29.700 0.146 0.000 0.746 354 E HN 0.687 nan 8.360 nan 0.000 0.452 355 C N 0.946 120.289 119.300 0.071 0.000 2.413 355 C HA -0.136 4.326 4.460 0.003 0.000 0.277 355 C C 2.770 177.775 174.990 0.024 0.000 1.228 355 C CA 0.619 59.685 59.018 0.079 0.000 1.731 355 C CB -1.137 26.674 27.740 0.119 0.000 2.042 355 C HN 0.340 nan 8.230 nan 0.000 0.468 356 I N 1.265 121.802 120.570 -0.054 0.000 2.179 356 I HA -0.161 4.010 4.170 0.003 0.000 0.242 356 I C 2.680 178.712 176.117 -0.142 0.000 1.088 356 I CA 2.253 63.418 61.300 -0.225 0.000 1.357 356 I CB -0.633 37.123 38.000 -0.407 0.000 1.051 356 I HN 0.579 nan 8.210 nan 0.000 0.409 357 T N -2.023 112.519 114.554 -0.020 0.000 3.118 357 T HA 0.128 4.480 4.350 0.003 0.000 0.260 357 T C 1.269 175.993 174.700 0.040 0.000 1.139 357 T CA 0.579 62.715 62.100 0.059 0.000 1.085 357 T CB -0.228 68.745 68.868 0.175 0.000 0.934 357 T HN 0.404 nan 8.240 nan 0.000 0.518 358 G N 0.783 109.607 108.800 0.041 0.000 2.754 358 G HA2 0.247 4.208 3.960 0.003 0.000 0.210 358 G HA3 0.247 4.208 3.960 0.003 0.000 0.210 358 G C 1.196 176.087 174.900 -0.015 0.000 2.092 358 G CA 0.281 45.354 45.100 -0.045 0.000 0.766 358 G HN 0.182 nan 8.290 nan 0.000 0.745 359 V N 1.112 121.041 119.914 0.025 0.000 2.282 359 V HA -0.166 3.955 4.120 0.003 0.000 0.249 359 V C 2.798 178.925 176.094 0.055 0.000 1.057 359 V CA 2.101 64.425 62.300 0.040 0.000 1.032 359 V CB -0.524 31.334 31.823 0.060 0.000 0.645 359 V HN 0.452 nan 8.190 nan 0.000 0.447 360 I N -0.405 120.200 120.570 0.058 0.000 2.179 360 I HA -0.218 3.953 4.170 0.003 0.000 0.242 360 I C 2.641 178.817 176.117 0.099 0.000 1.088 360 I CA 1.963 63.316 61.300 0.088 0.000 1.357 360 I CB -0.555 37.474 38.000 0.048 0.000 1.051 360 I HN 0.303 nan 8.210 nan 0.000 0.409 361 S N 0.295 116.030 115.700 0.058 0.000 2.368 361 S HA -0.230 4.241 4.470 0.003 0.000 0.225 361 S C 2.008 176.651 174.600 0.071 0.000 1.030 361 S CA 1.417 59.664 58.200 0.079 0.000 0.999 361 S CB -0.214 63.017 63.200 0.050 0.000 0.844 361 S HN 0.334 nan 8.310 nan 0.000 0.459 362 K N 0.553 120.978 120.400 0.042 0.000 2.097 362 K HA -0.083 4.239 4.320 0.003 0.000 0.205 362 K C 1.990 178.620 176.600 0.050 0.000 1.050 362 K CA 1.529 57.837 56.287 0.034 0.000 0.938 362 K CB -0.219 32.287 32.500 0.010 0.000 0.718 362 K HN 0.277 nan 8.250 nan 0.000 0.442 363 T N 1.371 115.962 114.554 0.062 0.000 2.770 363 T HA -0.048 4.303 4.350 0.003 0.000 0.263 363 T C 1.828 176.579 174.700 0.086 0.000 1.039 363 T CA 1.223 63.364 62.100 0.068 0.000 1.142 363 T CB -0.101 68.812 68.868 0.075 0.000 0.868 363 T HN 0.159 nan 8.240 nan 0.000 0.435 364 I N 1.198 121.839 120.570 0.117 0.000 2.226 364 I HA -0.199 3.973 4.170 0.003 0.000 0.245 364 I C 2.822 179.006 176.117 0.112 0.000 1.100 364 I CA 1.052 62.435 61.300 0.138 0.000 1.374 364 I CB -0.423 37.692 38.000 0.191 0.000 1.057 364 I HN 0.263 nan 8.210 nan 0.000 0.413 365 S N 0.289 116.048 115.700 0.098 0.000 2.370 365 S HA -0.226 4.246 4.470 0.003 0.000 0.226 365 S C 2.022 176.663 174.600 0.068 0.000 1.033 365 S CA 2.513 60.763 58.200 0.083 0.000 1.011 365 S CB -0.363 62.879 63.200 0.070 0.000 0.852 365 S HN 0.643 nan 8.310 nan 0.000 0.457 366 T N -2.767 111.820 114.554 0.057 0.000 3.000 366 T HA 0.358 4.709 4.350 0.003 0.000 0.248 366 T C 1.409 176.131 174.700 0.037 0.000 1.034 366 T CA -0.141 61.984 62.100 0.043 0.000 1.060 366 T CB 0.120 69.007 68.868 0.032 0.000 0.983 366 T HN 0.204 nan 8.240 nan 0.000 0.482 367 K N 0.835 121.260 120.400 0.042 0.000 2.481 367 K HA 0.438 4.760 4.320 0.003 0.000 0.210 367 K C 1.074 177.696 176.600 0.037 0.000 1.161 367 K CA 0.486 56.791 56.287 0.030 0.000 1.023 367 K CB 1.509 34.022 32.500 0.021 0.000 0.971 367 K HN 0.556 nan 8.250 nan 0.000 0.577 368 G N 1.642 110.481 108.800 0.066 0.000 2.757 368 G HA2 -0.288 3.673 3.960 0.003 0.000 0.638 368 G HA3 -0.288 3.673 3.960 0.003 0.000 0.638 368 G C 0.619 175.578 174.900 0.099 0.000 1.344 368 G CA -0.101 45.053 45.100 0.089 0.000 0.855 368 G HN 0.021 nan 8.290 nan 0.000 0.537 369 M N -0.076 119.606 119.600 0.137 0.000 2.175 369 M HA 0.076 4.557 4.480 0.003 0.000 0.264 369 M C 2.696 179.033 176.300 0.061 0.000 1.063 369 M CA 1.480 56.895 55.300 0.191 0.000 1.119 369 M CB -0.308 32.524 32.600 0.386 0.000 1.377 369 M HN 0.471 nan 8.290 nan 0.000 0.415 370 L N -0.336 120.755 121.223 -0.220 0.000 2.093 370 L HA -0.130 4.211 4.340 0.003 0.000 0.208 370 L C 2.824 179.653 176.870 -0.069 0.000 1.085 370 L CA 0.960 55.636 54.840 -0.274 0.000 0.755 370 L CB -0.869 40.924 42.059 -0.443 0.000 0.904 370 L HN 0.288 nan 8.230 nan 0.000 0.435 371 A N 0.108 122.903 122.820 -0.042 0.000 1.902 371 A HA -0.218 4.104 4.320 0.003 0.000 0.217 371 A C 2.208 179.798 177.584 0.011 0.000 1.181 371 A CA 1.547 53.575 52.037 -0.014 0.000 0.623 371 A CB -0.600 18.399 19.000 -0.002 0.000 0.818 371 A HN 0.315 nan 8.150 nan 0.000 0.443 372 L N -1.562 119.695 121.223 0.057 0.000 1.994 372 L HA -0.164 4.177 4.340 0.003 0.000 0.208 372 L C 2.335 179.229 176.870 0.040 0.000 1.071 372 L CA 2.517 57.408 54.840 0.084 0.000 0.745 372 L CB -0.955 41.206 42.059 0.170 0.000 0.892 372 L HN 0.519 nan 8.230 nan 0.000 0.431 373 Y N 0.574 120.796 120.300 -0.130 0.000 2.165 373 Y HA -0.277 4.275 4.550 0.003 0.000 0.286 373 Y C 2.341 178.114 175.900 -0.212 0.000 1.155 373 Y CA 2.160 60.063 58.100 -0.329 0.000 1.164 373 Y CB -0.442 37.782 38.460 -0.394 0.000 0.978 373 Y HN 0.379 nan 8.280 nan 0.000 0.513 374 N N -0.211 118.405 118.700 -0.140 0.000 2.381 374 N HA -0.120 4.622 4.740 0.003 0.000 0.182 374 N C 1.791 177.202 175.510 -0.165 0.000 1.025 374 N CA 1.274 54.212 53.050 -0.187 0.000 0.888 374 N CB -0.425 38.013 38.487 -0.081 0.000 0.965 374 N HN 0.529 nan 8.380 nan 0.000 0.438 375 S N -0.228 115.402 115.700 -0.116 0.000 2.603 375 S HA 0.120 4.591 4.470 0.003 0.000 0.220 375 S C 0.869 175.413 174.600 -0.094 0.000 0.967 375 S CA -0.163 57.991 58.200 -0.076 0.000 0.920 375 S CB -0.195 62.989 63.200 -0.027 0.000 0.773 375 S HN 0.102 nan 8.310 nan 0.000 0.529 376 L N 2.675 123.797 121.223 -0.168 0.000 2.399 376 L HA 0.405 4.747 4.340 0.003 0.000 0.266 376 L C 0.982 177.753 176.870 -0.165 0.000 1.114 376 L CA -0.729 54.015 54.840 -0.160 0.000 0.804 376 L CB 1.017 42.937 42.059 -0.231 0.000 1.146 376 L HN 0.284 nan 8.230 nan 0.000 0.451 377 S N 0.128 115.764 115.700 -0.108 0.000 2.617 377 S HA 0.106 4.578 4.470 0.003 0.000 0.259 377 S C 0.849 175.383 174.600 -0.109 0.000 1.301 377 S CA -0.656 57.491 58.200 -0.089 0.000 0.984 377 S CB 0.964 64.133 63.200 -0.051 0.000 0.954 377 S HN 0.578 nan 8.310 nan 0.000 0.572 378 E N 0.489 120.640 120.200 -0.081 0.000 2.153 378 E HA -0.132 4.219 4.350 0.003 0.000 0.194 378 E C 1.775 178.349 176.600 -0.044 0.000 0.988 378 E CA 1.270 57.628 56.400 -0.070 0.000 0.811 378 E CB -0.316 29.357 29.700 -0.044 0.000 0.746 378 E HN 0.763 nan 8.360 nan 0.000 0.466 379 E N -0.237 119.945 120.200 -0.031 0.000 2.112 379 E HA -0.018 4.333 4.350 0.003 0.000 0.190 379 E C 2.000 178.598 176.600 -0.003 0.000 0.979 379 E CA 0.995 57.390 56.400 -0.009 0.000 0.814 379 E CB -0.530 29.165 29.700 -0.009 0.000 0.762 379 E HN 0.278 nan 8.360 nan 0.000 0.460 380 G N 0.784 109.567 108.800 -0.027 0.000 2.442 380 G HA2 -0.296 3.665 3.960 0.003 0.000 0.219 380 G HA3 -0.296 3.665 3.960 0.003 0.000 0.219 380 G C 1.420 176.332 174.900 0.020 0.000 1.141 380 G CA 0.914 46.005 45.100 -0.016 0.000 0.763 380 G HN 0.217 nan 8.290 nan 0.000 0.554 381 K N 0.404 120.764 120.400 -0.068 0.000 2.097 381 K HA -0.018 4.304 4.320 0.003 0.000 0.205 381 K C 2.527 179.232 176.600 0.175 0.000 1.050 381 K CA 1.034 57.280 56.287 -0.068 0.000 0.938 381 K CB -0.100 32.227 32.500 -0.288 0.000 0.718 381 K HN 0.228 nan 8.250 nan 0.000 0.442 382 K N 0.806 121.273 120.400 0.112 0.000 2.097 382 K HA -0.131 4.191 4.320 0.003 0.000 0.206 382 K C 1.649 178.353 176.600 0.175 0.000 1.049 382 K CA 1.265 57.634 56.287 0.136 0.000 0.933 382 K CB -0.013 32.537 32.500 0.083 0.000 0.717 382 K HN 0.179 nan 8.250 nan 0.000 0.442 383 D N 0.330 120.831 120.400 0.168 0.000 2.149 383 D HA -0.117 4.525 4.640 0.003 0.000 0.201 383 D C 1.749 178.193 176.300 0.239 0.000 0.972 383 D CA 0.762 54.887 54.000 0.209 0.000 0.835 383 D CB -0.060 40.829 40.800 0.148 0.000 0.966 383 D HN 0.055 nan 8.370 nan 0.000 0.476 384 F N 2.234 122.240 119.950 0.094 0.000 2.095 384 F HA -0.199 4.329 4.527 0.002 0.000 0.298 384 F C 2.393 178.238 175.800 0.075 0.000 1.104 384 F CA 1.558 59.609 58.000 0.085 0.000 1.232 384 F CB -0.303 38.806 39.000 0.182 0.000 0.987 384 F HN -0.120 nan 8.300 nan 0.000 0.475 385 Q N 0.078 120.147 119.800 0.448 0.000 2.135 385 Q HA -0.194 4.148 4.340 0.003 0.000 0.204 385 Q C 2.475 178.555 176.000 0.133 0.000 0.981 385 Q CA 1.510 57.479 55.803 0.277 0.000 0.856 385 Q CB -0.528 28.363 28.738 0.255 0.000 0.902 385 Q HN 0.576 nan 8.270 nan 0.000 0.425 386 A N 1.012 123.911 122.820 0.132 0.000 1.898 386 A HA -0.099 4.223 4.320 0.003 0.000 0.216 386 A C 2.287 179.886 177.584 0.025 0.000 1.181 386 A CA 1.553 53.668 52.037 0.131 0.000 0.620 386 A CB -0.711 18.424 19.000 0.224 0.000 0.819 386 A HN 0.398 nan 8.150 nan 0.000 0.442 387 A N -1.593 121.099 122.820 -0.214 0.000 1.873 387 A HA -0.092 4.229 4.320 0.003 0.000 0.215 387 A C 2.164 179.520 177.584 -0.379 0.000 1.186 387 A CA 1.653 53.300 52.037 -0.650 0.000 0.616 387 A CB -0.844 17.378 19.000 -1.296 0.000 0.823 387 A HN 0.655 nan 8.150 nan 0.000 0.442 388 Y N 0.544 120.560 120.300 -0.472 0.000 2.145 388 Y HA -0.179 4.372 4.550 0.002 0.000 0.286 388 Y C 3.000 178.786 175.900 -0.189 0.000 1.145 388 Y CA 1.767 59.623 58.100 -0.407 0.000 1.148 388 Y CB -0.536 37.617 38.460 -0.512 0.000 0.981 388 Y HN 0.315 nan 8.280 nan 0.000 0.507 389 S N -0.494 115.294 115.700 0.147 0.000 2.383 389 S HA -0.217 4.254 4.470 0.003 0.000 0.229 389 S C 2.088 176.750 174.600 0.102 0.000 1.030 389 S CA 1.331 59.616 58.200 0.141 0.000 1.002 389 S CB -0.675 62.602 63.200 0.128 0.000 0.829 389 S HN 0.591 nan 8.310 nan 0.000 0.467 390 A N -0.403 122.450 122.820 0.056 0.000 2.081 390 A HA 0.236 4.558 4.320 0.003 0.000 0.214 390 A C 2.173 179.780 177.584 0.038 0.000 1.158 390 A CA 1.136 53.217 52.037 0.073 0.000 0.724 390 A CB -0.273 18.780 19.000 0.088 0.000 0.826 390 A HN 0.499 nan 8.150 nan 0.000 0.463 391 S N -1.948 113.715 115.700 -0.061 0.000 2.492 391 S HA 0.057 4.529 4.470 0.003 0.000 0.218 391 S C 1.541 176.058 174.600 -0.139 0.000 1.016 391 S CA 0.181 58.321 58.200 -0.100 0.000 0.916 391 S CB -0.433 62.653 63.200 -0.191 0.000 0.791 391 S HN 0.635 nan 8.310 nan 0.000 0.513 392 Y N 1.867 121.947 120.300 -0.366 0.000 2.030 392 Y HA -0.311 4.240 4.550 0.003 0.000 0.274 392 Y C 1.927 177.616 175.900 -0.352 0.000 1.153 392 Y CA 1.826 59.622 58.100 -0.507 0.000 1.115 392 Y CB -0.524 37.513 38.460 -0.705 0.000 0.969 392 Y HN 0.220 nan 8.280 nan 0.000 0.488 393 Y N -0.729 119.633 120.300 0.102 0.000 2.200 393 Y HA -0.085 4.466 4.550 0.003 0.000 0.290 393 Y C -0.443 175.466 175.900 0.014 0.000 1.137 393 Y CA 1.288 59.419 58.100 0.052 0.000 1.163 393 Y CB -2.119 36.425 38.460 0.140 0.000 0.988 393 Y HN 0.207 nan 8.280 nan 0.000 0.518 394 P HA -0.122 nan 4.420 nan 0.000 0.217 394 P C 1.687 179.049 177.300 0.104 0.000 1.150 394 P CA 2.153 65.326 63.100 0.122 0.000 0.832 394 P CB 0.066 31.829 31.700 0.105 0.000 0.787 395 S N -0.979 114.753 115.700 0.052 0.000 2.368 395 S HA -0.156 4.315 4.470 0.003 0.000 0.224 395 S C 1.891 176.552 174.600 0.101 0.000 1.029 395 S CA 1.239 59.502 58.200 0.106 0.000 0.988 395 S CB -0.922 62.238 63.200 -0.066 0.000 0.838 395 S HN 0.168 nan 8.310 nan 0.000 0.462 396 M N 1.519 121.084 119.600 -0.060 0.000 2.159 396 M HA -0.170 4.312 4.480 0.003 0.000 0.263 396 M C 1.882 178.280 176.300 0.164 0.000 1.063 396 M CA 1.666 56.953 55.300 -0.022 0.000 1.110 396 M CB -0.241 32.279 32.600 -0.134 0.000 1.374 396 M HN 0.149 nan 8.290 nan 0.000 0.411 397 D N 0.713 121.218 120.400 0.175 0.000 2.106 397 D HA -0.201 4.441 4.640 0.003 0.000 0.191 397 D C 1.803 178.200 176.300 0.162 0.000 0.997 397 D CA 1.677 55.789 54.000 0.187 0.000 0.834 397 D CB -0.144 40.734 40.800 0.131 0.000 0.956 397 D HN 0.361 nan 8.370 nan 0.000 0.448 398 I N 0.695 121.327 120.570 0.103 0.000 2.252 398 I HA -0.187 3.984 4.170 0.003 0.000 0.245 398 I C 2.718 178.915 176.117 0.133 0.000 1.102 398 I CA 0.496 61.804 61.300 0.013 0.000 1.385 398 I CB -1.162 36.581 38.000 -0.427 0.000 1.064 398 I HN 0.133 nan 8.210 nan 0.000 0.414 399 L N -0.486 120.909 121.223 0.287 0.000 2.017 399 L HA -0.279 4.063 4.340 0.003 0.000 0.208 399 L C 2.739 179.882 176.870 0.455 0.000 1.073 399 L CA 1.446 56.550 54.840 0.441 0.000 0.745 399 L CB -0.869 41.439 42.059 0.414 0.000 0.894 399 L HN 0.163 nan 8.230 nan 0.000 0.432 400 Y N 1.137 121.534 120.300 0.161 0.000 2.097 400 Y HA -0.320 4.231 4.550 0.003 0.000 0.282 400 Y C 2.611 178.581 175.900 0.117 0.000 1.152 400 Y CA 1.962 60.117 58.100 0.090 0.000 1.136 400 Y CB -0.581 37.914 38.460 0.058 0.000 0.975 400 Y HN 0.321 nan 8.280 nan 0.000 0.498 401 E N -0.900 119.415 120.200 0.191 0.000 2.058 401 E HA -0.275 4.076 4.350 0.003 0.000 0.194 401 E C 2.554 179.235 176.600 0.135 0.000 0.997 401 E CA 1.774 58.242 56.400 0.113 0.000 0.801 401 E CB -0.607 29.191 29.700 0.164 0.000 0.746 401 E HN 0.511 nan 8.360 nan 0.000 0.450 402 C N 0.143 119.442 119.300 -0.000 0.000 2.413 402 C HA -0.192 4.270 4.460 0.003 0.000 0.276 402 C C 2.597 177.575 174.990 -0.020 0.000 1.236 402 C CA 1.274 60.053 59.018 -0.399 0.000 1.735 402 C CB -1.436 25.822 27.740 -0.802 0.000 2.031 402 C HN 0.692 nan 8.230 nan 0.000 0.474 403 Y N 1.729 122.074 120.300 0.075 0.000 2.128 403 Y HA -0.175 4.377 4.550 0.002 0.000 0.284 403 Y C 2.436 178.329 175.900 -0.010 0.000 1.154 403 Y CA 2.460 60.516 58.100 -0.073 0.000 1.149 403 Y CB -0.545 37.681 38.460 -0.389 0.000 0.976 403 Y HN 0.471 nan 8.280 nan 0.000 0.505 404 E N -0.531 119.817 120.200 0.247 0.000 2.153 404 E HA -0.209 4.143 4.350 0.003 0.000 0.194 404 E C 1.609 178.251 176.600 0.069 0.000 0.988 404 E CA 1.195 57.698 56.400 0.172 0.000 0.811 404 E CB -0.164 29.627 29.700 0.152 0.000 0.746 404 E HN 0.556 nan 8.360 nan 0.000 0.466 405 D N 0.218 120.659 120.400 0.070 0.000 2.178 405 D HA -0.092 4.550 4.640 0.003 0.000 0.202 405 D C 2.002 178.324 176.300 0.037 0.000 0.974 405 D CA 0.556 54.606 54.000 0.084 0.000 0.841 405 D CB 0.056 40.969 40.800 0.188 0.000 0.953 405 D HN 0.013 nan 8.370 nan 0.000 0.478 406 V N 1.034 120.930 119.914 -0.030 0.000 2.323 406 V HA -0.128 3.994 4.120 0.003 0.000 0.244 406 V C 2.467 178.544 176.094 -0.028 0.000 1.041 406 V CA 1.613 63.886 62.300 -0.045 0.000 1.025 406 V CB -0.674 31.084 31.823 -0.108 0.000 0.656 406 V HN 0.161 nan 8.190 nan 0.000 0.451 407 A N 0.757 123.506 122.820 -0.119 0.000 1.969 407 A HA -0.178 4.143 4.320 0.003 0.000 0.218 407 A C 2.480 180.089 177.584 0.042 0.000 1.169 407 A CA 2.065 54.081 52.037 -0.036 0.000 0.635 407 A CB -0.631 18.339 19.000 -0.049 0.000 0.810 407 A HN 0.672 nan 8.150 nan 0.000 0.445 408 S N -2.205 113.511 115.700 0.028 0.000 2.489 408 S HA 0.331 4.802 4.470 0.003 0.000 0.228 408 S C 1.544 176.146 174.600 0.004 0.000 0.995 408 S CA 1.285 59.500 58.200 0.026 0.000 0.934 408 S CB -0.148 63.070 63.200 0.030 0.000 0.771 408 S HN 1.871 nan 8.310 nan 0.000 0.522 409 G N 0.191 108.982 108.800 -0.014 0.000 2.213 409 G HA2 -0.284 3.677 3.960 0.003 0.000 0.226 409 G HA3 -0.284 3.677 3.960 0.003 0.000 0.226 409 G C 1.079 175.954 174.900 -0.042 0.000 0.992 409 G CA 0.419 45.480 45.100 -0.065 0.000 0.632 409 G HN 0.496 nan 8.290 nan 0.000 0.511 410 S N 0.401 116.101 115.700 0.001 0.000 2.353 410 S HA -0.092 4.380 4.470 0.003 0.000 0.222 410 S C 1.924 176.553 174.600 0.049 0.000 1.035 410 S CA 2.073 60.290 58.200 0.028 0.000 1.025 410 S CB -0.196 63.036 63.200 0.054 0.000 0.902 410 S HN 0.576 nan 8.310 nan 0.000 0.440 411 E N 1.107 121.351 120.200 0.072 0.000 2.110 411 E HA -0.034 4.318 4.350 0.003 0.000 0.193 411 E C 1.835 178.486 176.600 0.085 0.000 0.988 411 E CA 0.922 57.395 56.400 0.120 0.000 0.804 411 E CB -0.334 29.459 29.700 0.153 0.000 0.745 411 E HN 0.518 nan 8.360 nan 0.000 0.458 412 I N 0.063 120.609 120.570 -0.040 0.000 2.163 412 I HA -0.283 3.889 4.170 0.003 0.000 0.243 412 I C 2.485 178.598 176.117 -0.007 0.000 1.085 412 I CA 1.205 62.396 61.300 -0.182 0.000 1.347 412 I CB -0.231 37.414 38.000 -0.591 0.000 1.044 412 I HN 0.080 nan 8.210 nan 0.000 0.408 413 R N 1.155 121.653 120.500 -0.003 0.000 2.096 413 R HA -0.120 4.222 4.340 0.003 0.000 0.235 413 R C 2.297 178.636 176.300 0.065 0.000 1.127 413 R CA 1.872 58.002 56.100 0.049 0.000 0.968 413 R CB -0.753 29.564 30.300 0.027 0.000 0.861 413 R HN 0.189 nan 8.270 nan 0.000 0.440 414 S N -0.522 115.219 115.700 0.067 0.000 2.359 414 S HA -0.125 4.347 4.470 0.003 0.000 0.224 414 S C 1.914 176.555 174.600 0.069 0.000 1.035 414 S CA 1.491 59.729 58.200 0.063 0.000 1.018 414 S CB -0.333 62.917 63.200 0.083 0.000 0.876 414 S HN 0.174 nan 8.310 nan 0.000 0.448 415 V N 1.421 121.416 119.914 0.135 0.000 2.343 415 V HA -0.133 3.988 4.120 0.003 0.000 0.247 415 V C 2.302 178.435 176.094 0.064 0.000 1.051 415 V CA 1.381 63.761 62.300 0.133 0.000 1.036 415 V CB -0.779 31.204 31.823 0.267 0.000 0.654 415 V HN 0.336 nan 8.190 nan 0.000 0.451 416 V N -0.067 119.922 119.914 0.125 0.000 2.332 416 V HA -0.259 3.862 4.120 0.003 0.000 0.248 416 V C 2.281 178.356 176.094 -0.032 0.000 1.055 416 V CA 1.986 64.309 62.300 0.038 0.000 1.038 416 V CB -0.559 31.287 31.823 0.038 0.000 0.651 416 V HN 0.453 nan 8.190 nan 0.000 0.450 417 L N -0.057 121.154 121.223 -0.020 0.000 2.156 417 L HA -0.077 4.264 4.340 0.003 0.000 0.208 417 L C 2.728 179.525 176.870 -0.123 0.000 1.095 417 L CA 1.297 56.109 54.840 -0.048 0.000 0.770 417 L CB -0.846 41.200 42.059 -0.020 0.000 0.914 417 L HN 0.360 nan 8.230 nan 0.000 0.439 418 A N 0.675 123.402 122.820 -0.155 0.000 1.933 418 A HA -0.118 4.204 4.320 0.003 0.000 0.218 418 A C 2.415 179.564 177.584 -0.724 0.000 1.175 418 A CA 1.663 53.522 52.037 -0.297 0.000 0.628 418 A CB -1.148 17.745 19.000 -0.178 0.000 0.814 418 A HN 0.429 nan 8.150 nan 0.000 0.444 419 G N -0.345 108.117 108.800 -0.564 0.000 2.442 419 G HA2 -0.238 3.723 3.960 0.003 0.000 0.219 419 G HA3 -0.238 3.723 3.960 0.003 0.000 0.219 419 G C 1.727 176.393 174.900 -0.390 0.000 1.141 419 G CA 0.915 45.630 45.100 -0.641 0.000 0.763 419 G HN 0.611 nan 8.290 nan 0.000 0.554 420 R N -0.344 120.050 120.500 -0.177 0.000 2.189 420 R HA 0.138 4.480 4.340 0.003 0.000 0.218 420 R C 2.510 178.851 176.300 0.068 0.000 1.074 420 R CA 0.383 56.499 56.100 0.027 0.000 0.991 420 R CB -0.143 30.157 30.300 -0.001 0.000 0.883 420 R HN 0.207 nan 8.270 nan 0.000 0.457 421 R N -0.103 120.341 120.500 -0.094 0.000 2.280 421 R HA -0.017 4.325 4.340 0.003 0.000 0.207 421 R C 0.777 177.189 176.300 0.187 0.000 1.043 421 R CA 0.570 56.699 56.100 0.049 0.000 1.006 421 R CB 0.066 30.384 30.300 0.028 0.000 0.885 421 R HN 0.125 nan 8.270 nan 0.000 0.467 422 F N -0.802 119.178 119.950 0.049 0.000 2.771 422 F HA 0.050 4.578 4.527 0.002 0.000 0.299 422 F C 0.126 175.730 175.800 -0.327 0.000 1.177 422 F CA -0.010 57.896 58.000 -0.157 0.000 1.450 422 F CB -0.435 38.389 39.000 -0.293 0.000 1.114 422 F HN -0.132 nan 8.300 nan 0.000 0.587 423 Y N -0.749 119.649 120.300 0.164 0.000 2.524 423 Y HA 0.389 4.941 4.550 0.002 0.000 0.344 423 Y C 0.409 176.339 175.900 0.050 0.000 1.012 423 Y CA -1.745 56.405 58.100 0.083 0.000 1.068 423 Y CB 0.900 39.397 38.460 0.062 0.000 1.249 423 Y HN -0.179 nan 8.280 nan 0.000 0.468 424 E N 2.929 123.243 120.200 0.191 0.000 2.360 424 E HA 0.303 4.654 4.350 0.003 0.000 0.269 424 E C -0.829 175.832 176.600 0.101 0.000 1.022 424 E CA -0.306 56.154 56.400 0.101 0.000 0.887 424 E CB 0.742 30.474 29.700 0.053 0.000 0.990 424 E HN 0.517 nan 8.360 nan 0.000 0.426 425 K N 0.789 121.238 120.400 0.081 0.000 2.597 425 K HA 0.231 4.553 4.320 0.003 0.000 0.282 425 K C -0.686 175.946 176.600 0.053 0.000 0.975 425 K CA -0.859 55.463 56.287 0.058 0.000 0.867 425 K CB 1.236 33.770 32.500 0.056 0.000 1.465 425 K HN 0.387 nan 8.250 nan 0.000 0.417 426 E N -0.012 120.210 120.200 0.035 0.000 2.722 426 E HA -0.275 4.076 4.350 0.003 0.000 0.265 426 E C 0.541 177.162 176.600 0.035 0.000 1.081 426 E CA 0.870 57.289 56.400 0.031 0.000 0.781 426 E CB -1.820 27.901 29.700 0.034 0.000 1.372 426 E HN 1.185 nan 8.360 nan 0.000 0.423 427 G N -0.452 108.368 108.800 0.033 0.000 2.153 427 G HA2 -0.323 3.638 3.960 0.003 0.000 0.252 427 G HA3 -0.323 3.638 3.960 0.003 0.000 0.252 427 G C 0.143 175.069 174.900 0.043 0.000 0.994 427 G CA 0.713 45.832 45.100 0.031 0.000 0.698 427 G HN 0.272 nan 8.290 nan 0.000 0.521 428 L N 1.099 122.358 121.223 0.061 0.000 2.330 428 L HA 0.590 4.932 4.340 0.003 0.000 0.271 428 L C -1.495 175.416 176.870 0.067 0.000 1.013 428 L CA -2.521 52.375 54.840 0.094 0.000 0.816 428 L CB 1.989 44.134 42.059 0.144 0.000 1.287 428 L HN -0.077 nan 8.230 nan 0.000 0.435 429 P HA 0.168 nan 4.420 nan 0.000 0.275 429 P C -1.129 176.002 177.300 -0.281 0.000 1.266 429 P CA -0.467 62.524 63.100 -0.182 0.000 0.793 429 P CB 0.796 32.287 31.700 -0.347 0.000 1.074 430 A N 0.499 123.107 122.820 -0.353 0.000 2.310 430 A HA 0.565 4.887 4.320 0.003 0.000 0.299 430 A C -0.849 176.431 177.584 -0.507 0.000 1.147 430 A CA -0.372 51.532 52.037 -0.222 0.000 0.818 430 A CB -0.293 18.642 19.000 -0.107 0.000 1.096 430 A HN 0.399 nan 8.150 nan 0.000 0.495 431 F N 3.280 123.293 119.950 0.105 0.000 2.550 431 F HA 0.304 4.832 4.527 0.002 0.000 0.348 431 F C -1.948 173.949 175.800 0.162 0.000 1.219 431 F CA -1.761 56.302 58.000 0.105 0.000 1.203 431 F CB 1.292 40.350 39.000 0.097 0.000 1.436 431 F HN 0.386 nan 8.300 nan 0.000 0.541 432 P HA 0.150 nan 4.420 nan 0.000 0.274 432 P C -0.009 177.248 177.300 -0.071 0.000 1.246 432 P CA -0.377 62.619 63.100 -0.173 0.000 0.795 432 P CB 1.057 32.601 31.700 -0.260 0.000 1.006 433 M N 0.565 120.050 119.600 -0.191 0.000 2.252 433 M HA 0.196 4.677 4.480 0.003 0.000 0.333 433 M C 1.223 177.497 176.300 -0.044 0.000 1.111 433 M CA 0.684 55.955 55.300 -0.049 0.000 1.140 433 M CB 0.077 32.634 32.600 -0.073 0.000 1.538 433 M HN 0.493 nan 8.290 nan 0.000 0.448 434 G N 2.177 110.979 108.800 0.004 0.000 2.642 434 G HA2 0.459 4.420 3.960 0.003 0.000 0.291 434 G HA3 0.459 4.420 3.960 0.003 0.000 0.291 434 G C -0.929 173.964 174.900 -0.010 0.000 1.345 434 G CA -0.811 44.290 45.100 0.002 0.000 1.043 434 G HN 0.621 nan 8.290 nan 0.000 0.528 435 K N -0.059 120.338 120.400 -0.006 0.000 2.205 435 K HA 0.293 4.614 4.320 0.003 0.000 0.279 435 K C 0.665 177.262 176.600 -0.005 0.000 1.027 435 K CA -0.224 56.053 56.287 -0.017 0.000 0.932 435 K CB 1.893 34.385 32.500 -0.012 0.000 1.032 435 K HN 0.489 nan 8.250 nan 0.000 0.466 436 I N -1.101 119.443 120.570 -0.044 0.000 4.025 436 I HA 0.127 4.299 4.170 0.003 0.000 0.336 436 I C 0.123 176.169 176.117 -0.119 0.000 1.390 436 I CA -0.150 61.129 61.300 -0.034 0.000 1.099 436 I CB 0.258 38.231 38.000 -0.045 0.000 1.049 436 I HN 0.448 nan 8.210 nan 0.000 0.394 437 D N 0.035 120.361 120.400 -0.122 0.000 2.623 437 D HA 0.040 4.682 4.640 0.003 0.000 0.252 437 D C 0.886 177.256 176.300 0.117 0.000 1.294 437 D CA -0.094 53.829 54.000 -0.127 0.000 0.824 437 D CB 0.123 40.759 40.800 -0.274 0.000 1.070 437 D HN 0.246 nan 8.370 nan 0.000 0.487 438 Q N 0.582 120.451 119.800 0.116 0.000 2.220 438 Q HA 0.130 4.471 4.340 0.003 0.000 0.205 438 Q C 0.605 176.682 176.000 0.128 0.000 0.865 438 Q CA 0.239 56.105 55.803 0.106 0.000 0.960 438 Q CB 0.869 29.642 28.738 0.058 0.000 1.097 438 Q HN 0.511 nan 8.270 nan 0.000 0.493 439 T N -3.446 111.230 114.554 0.204 0.000 2.881 439 T HA 0.325 4.676 4.350 0.003 0.000 0.278 439 T C 1.236 175.986 174.700 0.083 0.000 0.982 439 T CA -0.721 61.473 62.100 0.157 0.000 0.989 439 T CB 2.055 71.044 68.868 0.202 0.000 1.058 439 T HN 0.087 nan 8.240 nan 0.000 0.529 440 R N 0.470 120.985 120.500 0.025 0.000 2.206 440 R HA -0.283 4.059 4.340 0.003 0.000 0.240 440 R C 2.484 178.671 176.300 -0.188 0.000 1.117 440 R CA 2.821 58.906 56.100 -0.026 0.000 0.915 440 R CB -0.801 29.522 30.300 0.038 0.000 0.888 440 R HN 0.931 nan 8.270 nan 0.000 0.432 441 M N -1.300 118.005 119.600 -0.491 0.000 2.279 441 M HA -0.135 4.346 4.480 0.003 0.000 0.264 441 M C 1.378 177.140 176.300 -0.896 0.000 1.062 441 M CA 1.824 56.473 55.300 -1.086 0.000 1.099 441 M CB -0.385 31.059 32.600 -1.926 0.000 1.394 441 M HN 0.261 nan 8.290 nan 0.000 0.426 442 W N 0.966 122.195 121.300 -0.119 0.000 2.640 442 W HA 0.137 4.799 4.660 0.003 0.000 0.268 442 W C 2.238 178.685 176.519 -0.119 0.000 1.263 442 W CA -0.218 57.090 57.345 -0.062 0.000 1.344 442 W CB -0.060 29.385 29.460 -0.024 0.000 1.093 442 W HN 0.038 nan 8.180 nan 0.000 0.603 443 K N 0.433 120.839 120.400 0.010 0.000 2.103 443 K HA -0.056 4.266 4.320 0.003 0.000 0.204 443 K C 1.828 178.359 176.600 -0.115 0.000 1.052 443 K CA 0.874 57.145 56.287 -0.027 0.000 0.945 443 K CB -0.991 31.504 32.500 -0.009 0.000 0.722 443 K HN 0.122 nan 8.250 nan 0.000 0.443 444 V N 0.824 120.630 119.914 -0.179 0.000 2.427 444 V HA -0.166 3.955 4.120 0.003 0.000 0.248 444 V C 2.395 178.214 176.094 -0.459 0.000 1.051 444 V CA 2.111 64.280 62.300 -0.219 0.000 1.048 444 V CB -0.936 30.819 31.823 -0.114 0.000 0.666 444 V HN 0.395 nan 8.190 nan 0.000 0.456 445 G N -0.454 107.913 108.800 -0.721 0.000 2.422 445 G HA2 -0.236 3.726 3.960 0.003 0.000 0.218 445 G HA3 -0.236 3.726 3.960 0.003 0.000 0.218 445 G C 1.432 176.017 174.900 -0.524 0.000 1.146 445 G CA 0.857 45.212 45.100 -1.241 0.000 0.769 445 G HN 0.574 nan 8.290 nan 0.000 0.547 446 E N 0.395 120.442 120.200 -0.254 0.000 2.085 446 E HA -0.131 4.220 4.350 0.003 0.000 0.194 446 E C 2.570 179.075 176.600 -0.158 0.000 0.994 446 E CA 0.941 57.249 56.400 -0.152 0.000 0.801 446 E CB -0.002 29.645 29.700 -0.089 0.000 0.743 446 E HN 0.215 nan 8.360 nan 0.000 0.453 447 K N 0.604 120.902 120.400 -0.169 0.000 2.026 447 K HA -0.089 4.233 4.320 0.003 0.000 0.208 447 K C 2.290 178.809 176.600 -0.136 0.000 1.048 447 K CA 0.699 56.909 56.287 -0.128 0.000 0.929 447 K CB -0.765 31.670 32.500 -0.109 0.000 0.713 447 K HN 0.061 nan 8.250 nan 0.000 0.439 448 V N 1.912 121.704 119.914 -0.204 0.000 2.287 448 V HA -0.241 3.881 4.120 0.003 0.000 0.248 448 V C 2.481 178.506 176.094 -0.114 0.000 1.053 448 V CA 1.721 63.926 62.300 -0.158 0.000 1.027 448 V CB -0.417 31.275 31.823 -0.218 0.000 0.646 448 V HN 0.319 nan 8.190 nan 0.000 0.447 449 R N 0.517 120.930 120.500 -0.145 0.000 2.148 449 R HA -0.110 4.231 4.340 0.003 0.000 0.227 449 R C 2.502 178.755 176.300 -0.079 0.000 1.103 449 R CA 1.477 57.514 56.100 -0.104 0.000 0.983 449 R CB -0.499 29.733 30.300 -0.114 0.000 0.874 449 R HN 0.715 nan 8.270 nan 0.000 0.451 450 S N 0.554 116.205 115.700 -0.081 0.000 2.419 450 S HA -0.081 4.391 4.470 0.003 0.000 0.233 450 S C 1.837 176.411 174.600 -0.043 0.000 1.016 450 S CA 1.144 59.308 58.200 -0.061 0.000 0.974 450 S CB -0.166 62.997 63.200 -0.061 0.000 0.786 450 S HN 0.257 nan 8.310 nan 0.000 0.492 451 V N -1.949 117.941 119.914 -0.041 0.000 3.319 451 V HA 0.463 4.584 4.120 0.003 0.000 0.317 451 V C 0.516 176.601 176.094 -0.015 0.000 1.411 451 V CA -0.715 61.570 62.300 -0.025 0.000 1.112 451 V CB -0.896 30.913 31.823 -0.023 0.000 1.031 451 V HN 0.339 nan 8.190 nan 0.000 0.448 452 R N 2.265 122.754 120.500 -0.018 0.000 2.298 452 R HA 0.461 4.802 4.340 0.003 0.000 0.310 452 R C -2.387 173.922 176.300 0.014 0.000 1.068 452 R CA -1.300 54.800 56.100 -0.000 0.000 0.957 452 R CB 0.627 30.919 30.300 -0.012 0.000 1.003 452 R HN 0.295 nan 8.270 nan 0.000 0.454 453 P HA 0.116 nan 4.420 nan 0.000 0.274 453 P C -1.176 176.152 177.300 0.047 0.000 1.231 453 P CA -0.318 62.800 63.100 0.031 0.000 0.790 453 P CB 1.104 32.823 31.700 0.032 0.000 0.951 454 A N 1.679 124.524 122.820 0.041 0.000 2.445 454 A HA 0.456 4.778 4.320 0.003 0.000 0.242 454 A C 1.397 179.015 177.584 0.057 0.000 1.075 454 A CA 0.499 52.568 52.037 0.052 0.000 0.777 454 A CB -1.098 17.924 19.000 0.038 0.000 1.013 454 A HN 0.908 nan 8.150 nan 0.000 0.493 455 G N 0.923 109.765 108.800 0.070 0.000 2.148 455 G HA2 -0.220 3.742 3.960 0.003 0.000 0.254 455 G HA3 -0.220 3.742 3.960 0.003 0.000 0.254 455 G C 0.086 175.023 174.900 0.062 0.000 0.981 455 G CA 0.408 45.538 45.100 0.051 0.000 0.670 455 G HN 1.070 nan 8.290 nan 0.000 0.528 456 D N 0.041 120.505 120.400 0.107 0.000 2.383 456 D HA 0.302 4.944 4.640 0.003 0.000 0.252 456 D C 1.492 177.879 176.300 0.144 0.000 1.166 456 D CA -0.228 53.845 54.000 0.121 0.000 0.879 456 D CB 0.560 41.441 40.800 0.135 0.000 1.164 456 D HN 0.218 nan 8.370 nan 0.000 0.462 457 L N 3.289 124.566 121.223 0.089 0.000 2.607 457 L HA 0.233 4.574 4.340 0.003 0.000 0.228 457 L C 1.389 178.321 176.870 0.104 0.000 1.123 457 L CA 0.216 55.090 54.840 0.057 0.000 0.890 457 L CB -0.229 41.842 42.059 0.021 0.000 1.103 457 L HN 0.696 nan 8.230 nan 0.000 0.468 458 G N 1.227 110.107 108.800 0.133 0.000 2.829 458 G HA2 -0.185 3.776 3.960 0.003 0.000 0.628 458 G HA3 -0.185 3.776 3.960 0.003 0.000 0.628 458 G C -2.768 172.192 174.900 0.099 0.000 1.412 458 G CA -0.772 44.405 45.100 0.127 0.000 0.864 458 G HN 0.062 nan 8.290 nan 0.000 0.544 459 P HA 0.540 nan 4.420 nan 0.000 0.284 459 P C -0.705 176.677 177.300 0.136 0.000 1.258 459 P CA -0.753 62.410 63.100 0.106 0.000 0.824 459 P CB 1.732 33.491 31.700 0.099 0.000 1.038 460 L N 3.429 124.737 121.223 0.141 0.000 2.353 460 L HA 0.317 4.658 4.340 0.003 0.000 0.269 460 L C -0.981 176.015 176.870 0.211 0.000 1.085 460 L CA -0.977 53.956 54.840 0.157 0.000 0.938 460 L CB -1.067 41.058 42.059 0.110 0.000 1.312 460 L HN 0.211 nan 8.230 nan 0.000 0.429 461 Y N 7.098 127.457 120.300 0.099 0.000 2.486 461 Y HA 0.314 4.866 4.550 0.002 0.000 0.348 461 Y C -1.576 174.429 175.900 0.175 0.000 1.000 461 Y CA -2.116 56.048 58.100 0.107 0.000 1.253 461 Y CB 0.761 39.279 38.460 0.097 0.000 1.140 461 Y HN 0.568 nan 8.280 nan 0.000 0.526 462 P HA -0.281 nan 4.420 nan 0.000 0.216 462 P C 1.520 178.891 177.300 0.118 0.000 1.157 462 P CA 1.709 64.839 63.100 0.051 0.000 0.880 462 P CB -0.058 31.634 31.700 -0.013 0.000 0.791 463 F N -0.112 119.740 119.950 -0.164 0.000 2.134 463 F HA -0.193 4.336 4.527 0.003 0.000 0.299 463 F C 2.118 177.989 175.800 0.119 0.000 1.097 463 F CA 1.773 59.770 58.000 -0.006 0.000 1.264 463 F CB -0.985 38.030 39.000 0.024 0.000 1.001 463 F HN -0.126 nan 8.300 nan 0.000 0.479 464 T N 0.253 115.070 114.554 0.438 0.000 2.720 464 T HA -0.203 4.149 4.350 0.003 0.000 0.268 464 T C 2.187 176.992 174.700 0.174 0.000 1.037 464 T CA 1.368 63.685 62.100 0.362 0.000 1.144 464 T CB -0.779 68.371 68.868 0.471 0.000 0.864 464 T HN 0.358 nan 8.240 nan 0.000 0.444 465 A N 1.325 124.263 122.820 0.196 0.000 1.933 465 A HA 0.119 4.440 4.320 0.003 0.000 0.218 465 A C 2.627 180.210 177.584 -0.001 0.000 1.175 465 A CA 1.834 54.017 52.037 0.244 0.000 0.628 465 A CB -1.336 17.913 19.000 0.414 0.000 0.814 465 A HN 0.514 nan 8.150 nan 0.000 0.444 466 G N -0.508 108.069 108.800 -0.372 0.000 2.418 466 G HA2 -0.123 3.839 3.960 0.003 0.000 0.217 466 G HA3 -0.123 3.839 3.960 0.003 0.000 0.217 466 G C 1.497 176.020 174.900 -0.628 0.000 1.158 466 G CA 1.339 45.810 45.100 -1.049 0.000 0.771 466 G HN 0.333 nan 8.290 nan 0.000 0.545 467 V N -0.330 119.337 119.914 -0.412 0.000 2.307 467 V HA -0.149 3.973 4.120 0.003 0.000 0.245 467 V C 2.259 178.257 176.094 -0.159 0.000 1.045 467 V CA 1.636 63.763 62.300 -0.288 0.000 1.024 467 V CB -0.739 30.981 31.823 -0.172 0.000 0.651 467 V HN 0.433 nan 8.190 nan 0.000 0.449 468 Y N 0.945 121.151 120.300 -0.157 0.000 2.114 468 Y HA -0.221 4.330 4.550 0.002 0.000 0.284 468 Y C 2.418 178.267 175.900 -0.084 0.000 1.143 468 Y CA 1.953 60.001 58.100 -0.087 0.000 1.135 468 Y CB -0.379 38.081 38.460 -0.000 0.000 0.980 468 Y HN 0.034 nan 8.280 nan 0.000 0.499 469 V N 0.275 120.173 119.914 -0.025 0.000 2.515 469 V HA -0.290 3.832 4.120 0.003 0.000 0.250 469 V C 2.607 178.604 176.094 -0.162 0.000 1.058 469 V CA 1.578 63.869 62.300 -0.014 0.000 1.064 469 V CB -1.521 30.458 31.823 0.261 0.000 0.675 469 V HN 0.558 nan 8.190 nan 0.000 0.461 470 A N -0.354 122.209 122.820 -0.428 0.000 1.902 470 A HA -0.183 4.139 4.320 0.003 0.000 0.217 470 A C 2.232 179.537 177.584 -0.466 0.000 1.181 470 A CA 1.992 53.539 52.037 -0.817 0.000 0.623 470 A CB -0.476 17.902 19.000 -1.036 0.000 0.818 470 A HN 0.493 nan 8.150 nan 0.000 0.443 471 L N -1.260 119.732 121.223 -0.386 0.000 2.072 471 L HA -0.100 4.242 4.340 0.003 0.000 0.205 471 L C 2.645 179.328 176.870 -0.312 0.000 1.079 471 L CA 1.723 56.354 54.840 -0.347 0.000 0.752 471 L CB -0.186 41.670 42.059 -0.337 0.000 0.906 471 L HN 0.566 nan 8.230 nan 0.000 0.436 472 M N -1.188 118.214 119.600 -0.330 0.000 2.080 472 M HA -0.274 4.207 4.480 0.003 0.000 0.260 472 M C 2.138 178.392 176.300 -0.076 0.000 1.068 472 M CA 1.846 57.003 55.300 -0.238 0.000 1.109 472 M CB 0.019 32.464 32.600 -0.257 0.000 1.342 472 M HN 0.248 nan 8.290 nan 0.000 0.405 473 M N -0.075 119.526 119.600 0.001 0.000 2.132 473 M HA -0.068 4.414 4.480 0.003 0.000 0.263 473 M C 2.447 178.796 176.300 0.081 0.000 1.065 473 M CA 1.702 57.097 55.300 0.158 0.000 1.122 473 M CB -1.640 31.195 32.600 0.391 0.000 1.365 473 M HN 0.479 nan 8.290 nan 0.000 0.411 474 A N -0.119 122.599 122.820 -0.170 0.000 1.902 474 A HA -0.243 4.079 4.320 0.003 0.000 0.217 474 A C 2.143 179.627 177.584 -0.167 0.000 1.181 474 A CA 2.031 53.799 52.037 -0.448 0.000 0.623 474 A CB -0.855 17.695 19.000 -0.750 0.000 0.818 474 A HN 0.621 nan 8.150 nan 0.000 0.443 475 Q N -0.327 119.422 119.800 -0.084 0.000 2.084 475 Q HA -0.136 4.206 4.340 0.003 0.000 0.202 475 Q C 1.910 177.950 176.000 0.066 0.000 0.978 475 Q CA 1.695 57.535 55.803 0.061 0.000 0.844 475 Q CB -0.292 28.450 28.738 0.006 0.000 0.898 475 Q HN 0.697 nan 8.270 nan 0.000 0.426 476 I N 0.673 121.260 120.570 0.028 0.000 2.163 476 I HA -0.274 3.897 4.170 0.003 0.000 0.243 476 I C 2.421 178.531 176.117 -0.011 0.000 1.085 476 I CA 1.548 62.866 61.300 0.030 0.000 1.347 476 I CB -0.283 37.757 38.000 0.068 0.000 1.044 476 I HN 0.325 nan 8.210 nan 0.000 0.408 477 E N 1.366 121.567 120.200 0.001 0.000 2.077 477 E HA -0.206 4.145 4.350 0.003 0.000 0.193 477 E C 2.108 178.635 176.600 -0.121 0.000 0.989 477 E CA 1.414 57.799 56.400 -0.025 0.000 0.800 477 E CB -0.080 29.653 29.700 0.056 0.000 0.746 477 E HN 0.282 nan 8.360 nan 0.000 0.452 478 I N 0.562 121.042 120.570 -0.151 0.000 2.226 478 I HA -0.249 3.923 4.170 0.003 0.000 0.245 478 I C 2.321 178.204 176.117 -0.391 0.000 1.100 478 I CA 1.161 62.287 61.300 -0.291 0.000 1.374 478 I CB -0.952 36.908 38.000 -0.233 0.000 1.057 478 I HN 0.262 nan 8.210 nan 0.000 0.413 479 L N -0.206 120.852 121.223 -0.275 0.000 2.093 479 L HA -0.177 4.165 4.340 0.003 0.000 0.208 479 L C 2.781 179.557 176.870 -0.157 0.000 1.085 479 L CA 1.072 55.768 54.840 -0.241 0.000 0.755 479 L CB -0.500 41.471 42.059 -0.147 0.000 0.904 479 L HN 0.183 nan 8.230 nan 0.000 0.435 480 R N -0.065 120.324 120.500 -0.186 0.000 2.070 480 R HA -0.122 4.220 4.340 0.003 0.000 0.233 480 R C 2.285 178.470 176.300 -0.192 0.000 1.137 480 R CA 1.044 57.015 56.100 -0.214 0.000 0.945 480 R CB -0.159 30.027 30.300 -0.189 0.000 0.845 480 R HN 0.137 nan 8.270 nan 0.000 0.430 481 K N 0.663 120.944 120.400 -0.198 0.000 2.209 481 K HA -0.075 4.246 4.320 0.003 0.000 0.204 481 K C 1.556 178.020 176.600 -0.227 0.000 1.048 481 K CA 0.998 57.166 56.287 -0.198 0.000 0.940 481 K CB 0.097 32.468 32.500 -0.216 0.000 0.729 481 K HN 0.056 nan 8.250 nan 0.000 0.451 482 K N -0.295 119.928 120.400 -0.296 0.000 2.404 482 K HA 0.062 4.384 4.320 0.003 0.000 0.194 482 K C 0.333 176.814 176.600 -0.198 0.000 1.023 482 K CA 0.412 56.509 56.287 -0.318 0.000 1.094 482 K CB 0.466 32.512 32.500 -0.757 0.000 0.841 482 K HN 0.308 nan 8.250 nan 0.000 0.523 483 G N 2.658 111.350 108.800 -0.181 0.000 2.638 483 G HA2 -0.169 3.792 3.960 0.003 0.000 0.269 483 G HA3 -0.169 3.792 3.960 0.003 0.000 0.269 483 G C -0.647 174.024 174.900 -0.381 0.000 1.141 483 G CA -0.393 44.566 45.100 -0.235 0.000 1.081 483 G HN 0.375 nan 8.290 nan 0.000 0.527 484 H N -0.232 118.761 119.070 -0.128 0.000 2.690 484 H HA 0.642 5.199 4.556 0.002 0.000 0.368 484 H C 0.736 175.987 175.328 -0.128 0.000 1.150 484 H CA -0.020 55.993 56.048 -0.058 0.000 1.174 484 H CB 2.070 31.816 29.762 -0.026 0.000 1.684 484 H HN 0.612 nan 8.280 nan 0.000 0.538 485 S N 1.124 116.870 115.700 0.078 0.000 2.579 485 S HA -0.018 4.453 4.470 0.003 0.000 0.275 485 S C 0.958 175.537 174.600 -0.035 0.000 1.345 485 S CA -0.299 57.901 58.200 0.001 0.000 1.031 485 S CB 0.497 63.783 63.200 0.144 0.000 0.892 485 S HN 0.522 nan 8.310 nan 0.000 0.529 486 Y N 1.987 122.248 120.300 -0.066 0.000 2.274 486 Y HA -0.081 4.470 4.550 0.002 0.000 0.290 486 Y C 2.986 178.830 175.900 -0.094 0.000 1.145 486 Y CA 1.782 59.839 58.100 -0.071 0.000 1.203 486 Y CB -0.757 37.657 38.460 -0.076 0.000 0.984 486 Y HN 0.736 nan 8.280 nan 0.000 0.533 487 S N -0.538 115.159 115.700 -0.004 0.000 2.368 487 S HA -0.232 4.240 4.470 0.003 0.000 0.225 487 S C 1.990 176.271 174.600 -0.533 0.000 1.030 487 S CA 1.486 59.491 58.200 -0.324 0.000 0.999 487 S CB -0.217 62.650 63.200 -0.554 0.000 0.844 487 S HN 0.548 nan 8.310 nan 0.000 0.459 488 E N 0.744 120.821 120.200 -0.204 0.000 2.047 488 E HA -0.067 4.285 4.350 0.003 0.000 0.191 488 E C 1.942 178.585 176.600 0.072 0.000 0.987 488 E CA 0.917 57.381 56.400 0.106 0.000 0.799 488 E CB -0.138 29.768 29.700 0.343 0.000 0.752 488 E HN 0.460 nan 8.360 nan 0.000 0.449 489 I N 0.854 121.452 120.570 0.047 0.000 2.179 489 I HA -0.290 3.882 4.170 0.003 0.000 0.242 489 I C 2.334 178.492 176.117 0.069 0.000 1.088 489 I CA 1.049 62.374 61.300 0.041 0.000 1.357 489 I CB -0.242 37.752 38.000 -0.010 0.000 1.051 489 I HN 0.222 nan 8.210 nan 0.000 0.409 490 I N 0.495 121.115 120.570 0.084 0.000 2.315 490 I HA -0.262 3.910 4.170 0.003 0.000 0.248 490 I C 2.278 178.435 176.117 0.066 0.000 1.117 490 I CA 1.221 62.574 61.300 0.088 0.000 1.404 490 I CB -0.499 37.561 38.000 0.099 0.000 1.071 490 I HN 0.322 nan 8.210 nan 0.000 0.419 491 N N 0.531 119.254 118.700 0.038 0.000 2.171 491 N HA -0.195 4.546 4.740 0.003 0.000 0.184 491 N C 1.833 177.380 175.510 0.063 0.000 1.021 491 N CA 1.181 54.263 53.050 0.053 0.000 0.854 491 N CB -0.056 38.474 38.487 0.072 0.000 0.994 491 N HN 0.263 nan 8.380 nan 0.000 0.426 492 E N 0.642 120.886 120.200 0.073 0.000 2.204 492 E HA 0.039 4.391 4.350 0.003 0.000 0.194 492 E C 1.109 177.723 176.600 0.024 0.000 0.989 492 E CA 0.940 57.374 56.400 0.055 0.000 0.824 492 E CB 0.135 29.882 29.700 0.078 0.000 0.756 492 E HN 0.139 nan 8.360 nan 0.000 0.477 493 S N -1.792 113.927 115.700 0.032 0.000 2.526 493 S HA 0.181 4.653 4.470 0.003 0.000 0.220 493 S C 1.159 175.766 174.600 0.012 0.000 1.017 493 S CA 0.175 58.379 58.200 0.006 0.000 0.930 493 S CB 1.148 64.361 63.200 0.023 0.000 0.856 493 S HN 0.097 nan 8.310 nan 0.000 0.497 494 V N 0.696 120.639 119.914 0.048 0.000 3.658 494 V HA 0.253 4.375 4.120 0.003 0.000 0.197 494 V C 1.698 177.844 176.094 0.087 0.000 1.295 494 V CA -0.019 62.325 62.300 0.074 0.000 1.298 494 V CB -0.613 31.267 31.823 0.094 0.000 1.347 494 V HN 0.244 nan 8.190 nan 0.000 0.548 495 I N 1.090 121.709 120.570 0.083 0.000 2.163 495 I HA -0.289 3.883 4.170 0.003 0.000 0.243 495 I C 2.546 178.705 176.117 0.070 0.000 1.085 495 I CA 2.453 63.802 61.300 0.082 0.000 1.347 495 I CB -0.232 37.818 38.000 0.083 0.000 1.044 495 I HN 0.502 nan 8.210 nan 0.000 0.408 496 E N 1.216 121.448 120.200 0.053 0.000 2.110 496 E HA -0.245 4.107 4.350 0.003 0.000 0.193 496 E C 2.254 178.888 176.600 0.056 0.000 0.988 496 E CA 1.307 57.731 56.400 0.040 0.000 0.804 496 E CB -0.026 29.685 29.700 0.017 0.000 0.745 496 E HN 0.491 nan 8.360 nan 0.000 0.458 497 A N 0.718 123.580 122.820 0.070 0.000 1.877 497 A HA -0.162 4.160 4.320 0.003 0.000 0.216 497 A C 2.421 180.082 177.584 0.129 0.000 1.186 497 A CA 2.019 54.118 52.037 0.104 0.000 0.620 497 A CB -0.866 18.215 19.000 0.135 0.000 0.822 497 A HN 0.336 nan 8.150 nan 0.000 0.443 498 V N -2.895 117.096 119.914 0.129 0.000 2.649 498 V HA -0.025 4.096 4.120 0.003 0.000 0.248 498 V C 1.442 177.597 176.094 0.100 0.000 1.054 498 V CA 2.057 64.430 62.300 0.121 0.000 1.073 498 V CB -0.572 31.328 31.823 0.127 0.000 0.699 498 V HN 0.336 nan 8.190 nan 0.000 0.463 499 D N -0.045 120.411 120.400 0.094 0.000 2.301 499 D HA 0.106 4.747 4.640 0.003 0.000 0.206 499 D C 2.175 178.539 176.300 0.106 0.000 0.979 499 D CA 1.434 55.486 54.000 0.087 0.000 0.874 499 D CB 0.900 41.744 40.800 0.074 0.000 0.968 499 D HN 0.543 nan 8.370 nan 0.000 0.510 500 S N -0.867 114.899 115.700 0.110 0.000 2.811 500 S HA 0.146 4.618 4.470 0.003 0.000 0.237 500 S C 1.806 176.524 174.600 0.196 0.000 1.038 500 S CA -0.120 58.160 58.200 0.133 0.000 0.881 500 S CB -0.154 63.076 63.200 0.050 0.000 0.815 500 S HN 0.009 nan 8.310 nan 0.000 0.582 501 L N 1.818 123.116 121.223 0.125 0.000 2.084 501 L HA 0.114 4.455 4.340 0.003 0.000 0.202 501 L C 2.285 179.282 176.870 0.213 0.000 1.074 501 L CA 0.831 55.742 54.840 0.119 0.000 0.757 501 L CB -0.917 41.162 42.059 0.033 0.000 0.918 501 L HN 0.242 nan 8.230 nan 0.000 0.444 502 N N 0.271 119.074 118.700 0.172 0.000 2.192 502 N HA -0.150 4.592 4.740 0.003 0.000 0.188 502 N C -0.784 174.850 175.510 0.206 0.000 1.013 502 N CA 1.468 54.618 53.050 0.166 0.000 0.863 502 N CB -1.407 37.151 38.487 0.117 0.000 0.990 502 N HN 0.240 nan 8.380 nan 0.000 0.430 503 P HA -0.053 nan 4.420 nan 0.000 0.220 503 P C 1.067 178.455 177.300 0.147 0.000 1.148 503 P CA 0.859 64.039 63.100 0.135 0.000 0.803 503 P CB -0.074 31.660 31.700 0.057 0.000 0.782 504 F N -1.841 118.200 119.950 0.151 0.000 2.259 504 F HA 0.016 4.545 4.527 0.002 0.000 0.298 504 F C 2.459 178.429 175.800 0.283 0.000 1.088 504 F CA 1.093 59.211 58.000 0.197 0.000 1.358 504 F CB -0.838 38.141 39.000 -0.036 0.000 1.040 504 F HN -0.150 nan 8.300 nan 0.000 0.505 505 M N -1.041 118.770 119.600 0.351 0.000 2.254 505 M HA -0.195 4.287 4.480 0.003 0.000 0.265 505 M C 2.486 178.943 176.300 0.262 0.000 1.066 505 M CA 1.569 57.022 55.300 0.255 0.000 1.123 505 M CB -0.459 32.241 32.600 0.166 0.000 1.388 505 M HN 0.166 nan 8.290 nan 0.000 0.425 506 H N 0.036 119.207 119.070 0.168 0.000 2.389 506 H HA -0.045 4.513 4.556 0.003 0.000 0.299 506 H C 1.728 177.133 175.328 0.128 0.000 1.081 506 H CA 1.775 57.906 56.048 0.138 0.000 1.345 506 H CB 0.164 29.982 29.762 0.093 0.000 1.393 506 H HN 0.517 nan 8.280 nan 0.000 0.520 507 A N 0.550 123.503 122.820 0.222 0.000 1.898 507 A HA -0.054 4.267 4.320 0.003 0.000 0.216 507 A C 2.048 179.615 177.584 -0.028 0.000 1.181 507 A CA 1.312 53.421 52.037 0.120 0.000 0.620 507 A CB -0.010 19.101 19.000 0.185 0.000 0.819 507 A HN 0.380 nan 8.150 nan 0.000 0.442 508 R N -2.157 118.363 120.500 0.034 0.000 2.481 508 R HA 0.364 4.706 4.340 0.003 0.000 0.396 508 R C 0.181 176.500 176.300 0.033 0.000 0.950 508 R CA 0.409 56.420 56.100 -0.149 0.000 1.095 508 R CB 0.085 29.928 30.300 -0.762 0.000 1.472 508 R HN 0.959 nan 8.270 nan 0.000 0.628 509 G N -0.178 108.721 108.800 0.165 0.000 2.760 509 G HA2 -0.291 3.670 3.960 0.003 0.000 0.246 509 G HA3 -0.291 3.670 3.960 0.003 0.000 0.246 509 G C 0.449 175.295 174.900 -0.091 0.000 1.359 509 G CA -0.307 44.893 45.100 0.166 0.000 0.861 509 G HN 0.082 nan 8.290 nan 0.000 0.541 510 V N 0.252 119.784 119.914 -0.637 0.000 2.392 510 V HA -0.103 4.018 4.120 0.003 0.000 0.249 510 V C 2.950 178.774 176.094 -0.450 0.000 1.059 510 V CA 3.726 65.578 62.300 -0.748 0.000 1.051 510 V CB -0.380 30.541 31.823 -1.505 0.000 0.658 510 V HN 1.611 nan 8.190 nan 0.000 0.455 511 S N -1.157 114.311 115.700 -0.386 0.000 2.383 511 S HA -0.166 4.305 4.470 0.003 0.000 0.227 511 S C 1.830 176.421 174.600 -0.015 0.000 1.026 511 S CA 1.544 59.628 58.200 -0.195 0.000 0.981 511 S CB -0.550 62.560 63.200 -0.151 0.000 0.818 511 S HN 0.667 nan 8.310 nan 0.000 0.472 512 F N 1.629 121.507 119.950 -0.119 0.000 2.269 512 F HA 0.089 4.618 4.527 0.003 0.000 0.301 512 F C 1.974 177.778 175.800 0.006 0.000 1.082 512 F CA 1.354 59.346 58.000 -0.013 0.000 1.360 512 F CB -0.357 38.679 39.000 0.059 0.000 1.041 512 F HN 0.306 nan 8.300 nan 0.000 0.512 513 M N -1.374 118.241 119.600 0.025 0.000 2.224 513 M HA -0.072 4.410 4.480 0.003 0.000 0.253 513 M C 2.003 178.199 176.300 -0.174 0.000 1.115 513 M CA 1.416 56.669 55.300 -0.080 0.000 1.168 513 M CB -0.553 32.047 32.600 0.000 0.000 1.288 513 M HN -0.144 nan 8.290 nan 0.000 0.446 514 V N 1.467 121.290 119.914 -0.152 0.000 2.252 514 V HA -0.317 3.805 4.120 0.003 0.000 0.249 514 V C 1.637 177.645 176.094 -0.144 0.000 1.056 514 V CA 2.258 64.471 62.300 -0.143 0.000 1.022 514 V CB -1.038 30.696 31.823 -0.148 0.000 0.641 514 V HN 0.530 nan 8.190 nan 0.000 0.445 515 D N -0.165 120.151 120.400 -0.141 0.000 2.378 515 D HA -0.069 4.572 4.640 0.003 0.000 0.227 515 D C 1.461 177.666 176.300 -0.159 0.000 1.012 515 D CA 0.465 54.388 54.000 -0.127 0.000 0.905 515 D CB -0.242 40.499 40.800 -0.098 0.000 0.895 515 D HN 0.407 nan 8.370 nan 0.000 0.532 516 N N -0.081 118.483 118.700 -0.227 0.000 2.336 516 N HA 0.006 4.747 4.740 0.003 0.000 0.189 516 N C 0.212 175.563 175.510 -0.266 0.000 1.113 516 N CA -0.021 52.857 53.050 -0.288 0.000 0.858 516 N CB 0.488 38.691 38.487 -0.474 0.000 0.970 516 N HN 0.118 nan 8.380 nan 0.000 0.471 517 C N -0.014 119.157 119.300 -0.214 0.000 2.464 517 C HA 0.468 4.930 4.460 0.003 0.000 0.398 517 C C 1.340 176.241 174.990 -0.149 0.000 1.451 517 C CA -0.906 58.001 59.018 -0.185 0.000 1.986 517 C CB 0.951 28.595 27.740 -0.161 0.000 2.004 517 C HN 0.381 nan 8.230 nan 0.000 0.530 518 S N 0.304 115.921 115.700 -0.139 0.000 2.608 518 S HA 0.079 4.550 4.470 0.003 0.000 0.261 518 S C 0.842 175.391 174.600 -0.084 0.000 1.314 518 S CA 0.230 58.357 58.200 -0.121 0.000 0.992 518 S CB 0.313 63.429 63.200 -0.140 0.000 0.935 518 S HN 0.746 nan 8.310 nan 0.000 0.564 519 T N 1.748 116.263 114.554 -0.065 0.000 2.720 519 T HA -0.106 4.246 4.350 0.003 0.000 0.268 519 T C 1.911 176.616 174.700 0.009 0.000 1.037 519 T CA 2.100 64.196 62.100 -0.007 0.000 1.144 519 T CB -1.050 67.839 68.868 0.035 0.000 0.864 519 T HN 0.803 nan 8.240 nan 0.000 0.444 520 T N 1.944 116.472 114.554 -0.044 0.000 2.720 520 T HA -0.043 4.308 4.350 0.003 0.000 0.268 520 T C 2.392 177.109 174.700 0.028 0.000 1.037 520 T CA 1.218 63.310 62.100 -0.013 0.000 1.144 520 T CB -0.510 68.323 68.868 -0.059 0.000 0.864 520 T HN 0.457 nan 8.240 nan 0.000 0.444 521 A N 1.589 124.397 122.820 -0.020 0.000 1.897 521 A HA -0.033 4.288 4.320 0.003 0.000 0.215 521 A C 2.381 179.973 177.584 0.014 0.000 1.181 521 A CA 1.109 53.136 52.037 -0.016 0.000 0.620 521 A CB -0.406 18.552 19.000 -0.071 0.000 0.821 521 A HN 0.400 nan 8.150 nan 0.000 0.443 522 R N -0.523 119.979 120.500 0.002 0.000 2.081 522 R HA -0.005 4.336 4.340 0.003 0.000 0.235 522 R C 1.991 178.330 176.300 0.065 0.000 1.131 522 R CA 1.396 57.504 56.100 0.013 0.000 0.960 522 R CB -0.474 29.816 30.300 -0.016 0.000 0.856 522 R HN 0.478 nan 8.270 nan 0.000 0.436 523 L N -0.524 120.755 121.223 0.094 0.000 2.056 523 L HA -0.054 4.288 4.340 0.003 0.000 0.207 523 L C 2.580 179.546 176.870 0.160 0.000 1.078 523 L CA 1.330 56.248 54.840 0.129 0.000 0.749 523 L CB -0.714 41.430 42.059 0.142 0.000 0.901 523 L HN 0.357 nan 8.230 nan 0.000 0.433 524 G N -1.247 107.662 108.800 0.182 0.000 2.421 524 G HA2 -0.301 3.660 3.960 0.003 0.000 0.216 524 G HA3 -0.301 3.660 3.960 0.003 0.000 0.216 524 G C 1.802 176.896 174.900 0.323 0.000 1.171 524 G CA 1.003 46.276 45.100 0.288 0.000 0.775 524 G HN 0.331 nan 8.290 nan 0.000 0.543 525 S N 0.088 115.907 115.700 0.198 0.000 2.370 525 S HA -0.107 4.365 4.470 0.003 0.000 0.226 525 S C 2.511 177.242 174.600 0.217 0.000 1.033 525 S CA 1.480 59.800 58.200 0.200 0.000 1.011 525 S CB -0.190 63.083 63.200 0.123 0.000 0.852 525 S HN 0.447 nan 8.310 nan 0.000 0.457 526 R N 0.496 121.093 120.500 0.162 0.000 2.115 526 R HA 0.029 4.370 4.340 0.003 0.000 0.230 526 R C 2.524 178.860 176.300 0.060 0.000 1.111 526 R CA 1.359 57.528 56.100 0.116 0.000 0.976 526 R CB -0.172 30.180 30.300 0.085 0.000 0.870 526 R HN 0.375 nan 8.270 nan 0.000 0.445 527 K N -0.343 120.095 120.400 0.063 0.000 2.116 527 K HA -0.121 4.201 4.320 0.003 0.000 0.203 527 K C 1.061 177.469 176.600 -0.320 0.000 1.052 527 K CA 1.118 57.319 56.287 -0.143 0.000 0.952 527 K CB 0.123 32.532 32.500 -0.151 0.000 0.729 527 K HN 0.148 nan 8.250 nan 0.000 0.446 528 W N -0.059 121.275 121.300 0.055 0.000 2.872 528 W HA 0.318 4.980 4.660 0.003 0.000 0.266 528 W C 2.008 178.626 176.519 0.165 0.000 1.276 528 W CA 0.192 57.579 57.345 0.070 0.000 1.471 528 W CB -0.026 29.512 29.460 0.130 0.000 1.071 528 W HN 0.085 nan 8.180 nan 0.000 0.619 529 A N 1.565 124.585 122.820 0.332 0.000 1.883 529 A HA -0.174 4.148 4.320 0.003 0.000 0.217 529 A C -0.232 177.445 177.584 0.155 0.000 1.186 529 A CA 1.846 54.035 52.037 0.252 0.000 0.624 529 A CB -1.887 17.142 19.000 0.048 0.000 0.822 529 A HN 0.093 nan 8.150 nan 0.000 0.444 530 P HA -0.146 nan 4.420 nan 0.000 0.218 530 P C 1.411 178.732 177.300 0.035 0.000 1.148 530 P CA 0.955 64.070 63.100 0.024 0.000 0.822 530 P CB -0.064 31.584 31.700 -0.086 0.000 0.784 531 R N -1.396 119.073 120.500 -0.051 0.000 2.075 531 R HA -0.012 4.329 4.340 0.003 0.000 0.232 531 R C 2.180 178.445 176.300 -0.058 0.000 1.126 531 R CA 1.260 57.283 56.100 -0.128 0.000 0.963 531 R CB -1.570 28.575 30.300 -0.259 0.000 0.858 531 R HN 0.295 nan 8.270 nan 0.000 0.435 532 F N 1.528 121.558 119.950 0.133 0.000 2.186 532 F HA -0.150 4.378 4.527 0.003 0.000 0.299 532 F C 2.352 178.214 175.800 0.103 0.000 1.090 532 F CA 1.315 59.382 58.000 0.112 0.000 1.307 532 F CB -0.510 38.546 39.000 0.094 0.000 1.019 532 F HN 0.059 nan 8.300 nan 0.000 0.489 533 D N -0.509 120.060 120.400 0.281 0.000 2.084 533 D HA -0.247 4.395 4.640 0.003 0.000 0.194 533 D C 2.214 178.620 176.300 0.177 0.000 0.990 533 D CA 1.677 55.797 54.000 0.199 0.000 0.826 533 D CB -0.475 40.434 40.800 0.182 0.000 0.971 533 D HN 0.226 nan 8.370 nan 0.000 0.453 534 Y N 0.783 121.103 120.300 0.033 0.000 2.145 534 Y HA -0.078 4.474 4.550 0.003 0.000 0.286 534 Y C 2.570 178.485 175.900 0.024 0.000 1.145 534 Y CA 0.948 59.057 58.100 0.015 0.000 1.148 534 Y CB -0.468 37.983 38.460 -0.014 0.000 0.981 534 Y HN 0.054 nan 8.280 nan 0.000 0.507 535 I N -0.824 119.852 120.570 0.177 0.000 2.315 535 I HA -0.288 3.884 4.170 0.003 0.000 0.248 535 I C 1.914 178.091 176.117 0.100 0.000 1.117 535 I CA 1.068 62.438 61.300 0.115 0.000 1.404 535 I CB -0.137 37.913 38.000 0.084 0.000 1.071 535 I HN 0.199 nan 8.210 nan 0.000 0.419 536 L N -0.258 121.033 121.223 0.114 0.000 2.046 536 L HA -0.210 4.132 4.340 0.003 0.000 0.208 536 L C 2.598 179.507 176.870 0.065 0.000 1.077 536 L CA 1.337 56.234 54.840 0.095 0.000 0.747 536 L CB -0.534 41.589 42.059 0.107 0.000 0.896 536 L HN 0.171 nan 8.230 nan 0.000 0.432 537 S N -0.631 115.086 115.700 0.029 0.000 2.355 537 S HA -0.217 4.255 4.470 0.003 0.000 0.222 537 S C 1.918 176.513 174.600 -0.009 0.000 1.031 537 S CA 1.226 59.416 58.200 -0.017 0.000 0.993 537 S CB -0.231 62.903 63.200 -0.110 0.000 0.859 537 S HN 0.458 nan 8.310 nan 0.000 0.453 538 Q N 0.409 120.206 119.800 -0.004 0.000 2.172 538 Q HA -0.029 4.313 4.340 0.003 0.000 0.200 538 Q C 2.209 178.232 176.000 0.039 0.000 0.964 538 Q CA 0.994 56.806 55.803 0.014 0.000 0.855 538 Q CB -0.013 28.746 28.738 0.035 0.000 0.918 538 Q HN 0.607 nan 8.270 nan 0.000 0.444 539 Q N -0.704 119.129 119.800 0.056 0.000 2.622 539 Q HA 0.187 4.529 4.340 0.003 0.000 0.208 539 Q C 2.102 178.149 176.000 0.078 0.000 0.911 539 Q CA 0.509 56.352 55.803 0.067 0.000 0.893 539 Q CB -0.042 28.741 28.738 0.076 0.000 1.124 539 Q HN 0.237 nan 8.270 nan 0.000 0.634 540 A N 1.593 124.464 122.820 0.084 0.000 1.858 540 A HA -0.152 4.170 4.320 0.003 0.000 0.216 540 A C 2.117 179.772 177.584 0.118 0.000 1.190 540 A CA 1.299 53.391 52.037 0.093 0.000 0.617 540 A CB -0.937 18.108 19.000 0.074 0.000 0.827 540 A HN 0.260 nan 8.150 nan 0.000 0.443 541 L N -0.479 120.816 121.223 0.120 0.000 2.131 541 L HA -0.145 4.197 4.340 0.003 0.000 0.210 541 L C 2.484 179.411 176.870 0.096 0.000 1.092 541 L CA 0.879 55.801 54.840 0.136 0.000 0.759 541 L CB -0.580 41.543 42.059 0.106 0.000 0.903 541 L HN 0.247 nan 8.230 nan 0.000 0.435 542 V N 0.129 120.086 119.914 0.070 0.000 2.427 542 V HA -0.262 3.860 4.120 0.003 0.000 0.248 542 V C 2.755 178.888 176.094 0.066 0.000 1.051 542 V CA 1.726 64.059 62.300 0.055 0.000 1.048 542 V CB -0.682 31.166 31.823 0.042 0.000 0.666 542 V HN 0.469 nan 8.190 nan 0.000 0.456 543 A N -0.243 122.625 122.820 0.080 0.000 1.877 543 A HA -0.165 4.157 4.320 0.003 0.000 0.216 543 A C 2.400 180.041 177.584 0.096 0.000 1.186 543 A CA 2.066 54.154 52.037 0.085 0.000 0.620 543 A CB -0.730 18.327 19.000 0.095 0.000 0.822 543 A HN 0.316 nan 8.150 nan 0.000 0.443 544 V N 0.842 120.832 119.914 0.126 0.000 2.332 544 V HA -0.254 3.868 4.120 0.003 0.000 0.248 544 V C 2.003 178.155 176.094 0.097 0.000 1.055 544 V CA 2.371 64.760 62.300 0.149 0.000 1.038 544 V CB -0.777 31.195 31.823 0.249 0.000 0.651 544 V HN 0.518 nan 8.190 nan 0.000 0.450 545 D N -0.110 120.335 120.400 0.074 0.000 2.269 545 D HA -0.083 4.559 4.640 0.003 0.000 0.208 545 D C 1.657 177.982 176.300 0.042 0.000 0.963 545 D CA 0.682 54.709 54.000 0.045 0.000 0.864 545 D CB -0.320 40.499 40.800 0.031 0.000 0.936 545 D HN 0.380 nan 8.370 nan 0.000 0.505 546 N N 0.100 118.830 118.700 0.050 0.000 2.398 546 N HA 0.067 4.809 4.740 0.003 0.000 0.188 546 N C 0.831 176.369 175.510 0.047 0.000 1.122 546 N CA 0.489 53.566 53.050 0.044 0.000 0.866 546 N CB 0.620 39.134 38.487 0.044 0.000 0.970 546 N HN 0.124 nan 8.380 nan 0.000 0.462 547 G N 0.677 109.510 108.800 0.055 0.000 2.314 547 G HA2 -0.245 3.717 3.960 0.003 0.000 0.292 547 G HA3 -0.245 3.717 3.960 0.003 0.000 0.292 547 G C 0.238 175.175 174.900 0.061 0.000 1.059 547 G CA 0.282 45.416 45.100 0.057 0.000 0.982 547 G HN 0.547 nan 8.290 nan 0.000 0.505 548 A N 0.223 123.086 122.820 0.072 0.000 2.498 548 A HA 0.634 4.956 4.320 0.003 0.000 0.239 548 A C -0.761 176.868 177.584 0.076 0.000 1.068 548 A CA -0.448 51.633 52.037 0.073 0.000 0.766 548 A CB 0.164 19.214 19.000 0.084 0.000 1.003 548 A HN 0.371 nan 8.150 nan 0.000 0.497 549 P HA 0.293 nan 4.420 nan 0.000 0.271 549 P C -0.693 176.654 177.300 0.080 0.000 1.218 549 P CA -0.241 62.900 63.100 0.068 0.000 0.780 549 P CB 0.303 32.038 31.700 0.058 0.000 0.901 550 I N 2.600 123.217 120.570 0.079 0.000 2.471 550 I HA 0.034 4.206 4.170 0.003 0.000 0.286 550 I C 0.967 177.132 176.117 0.081 0.000 1.079 550 I CA 0.035 61.386 61.300 0.087 0.000 1.398 550 I CB -0.326 37.726 38.000 0.086 0.000 1.403 550 I HN 0.257 nan 8.210 nan 0.000 0.530 551 N N 6.393 125.150 118.700 0.094 0.000 2.406 551 N HA -0.004 4.737 4.740 0.003 0.000 0.269 551 N C 0.928 176.478 175.510 0.067 0.000 1.210 551 N CA 0.194 53.299 53.050 0.093 0.000 0.966 551 N CB 0.564 39.132 38.487 0.135 0.000 1.293 551 N HN 0.465 nan 8.380 nan 0.000 0.491 552 Q N 1.757 121.589 119.800 0.053 0.000 2.135 552 Q HA -0.149 4.193 4.340 0.003 0.000 0.204 552 Q C 0.461 176.476 176.000 0.024 0.000 0.981 552 Q CA 1.374 57.199 55.803 0.037 0.000 0.856 552 Q CB 0.101 28.859 28.738 0.034 0.000 0.902 552 Q HN 0.633 nan 8.270 nan 0.000 0.425 553 D N 0.573 120.992 120.400 0.031 0.000 2.144 553 D HA -0.095 4.547 4.640 0.003 0.000 0.199 553 D C 2.002 178.308 176.300 0.010 0.000 0.984 553 D CA 0.401 54.415 54.000 0.023 0.000 0.834 553 D CB -0.130 40.691 40.800 0.036 0.000 0.955 553 D HN 0.165 nan 8.370 nan 0.000 0.465 554 L N 0.563 121.794 121.223 0.013 0.000 1.994 554 L HA -0.171 4.171 4.340 0.003 0.000 0.208 554 L C 2.171 179.004 176.870 -0.062 0.000 1.071 554 L CA 0.863 55.678 54.840 -0.040 0.000 0.745 554 L CB -0.116 41.931 42.059 -0.019 0.000 0.892 554 L HN 0.023 nan 8.230 nan 0.000 0.431 555 I N -0.820 119.713 120.570 -0.062 0.000 2.226 555 I HA -0.269 3.903 4.170 0.003 0.000 0.245 555 I C 2.836 178.915 176.117 -0.062 0.000 1.100 555 I CA 1.444 62.677 61.300 -0.111 0.000 1.374 555 I CB -1.492 36.472 38.000 -0.061 0.000 1.057 555 I HN 0.268 nan 8.210 nan 0.000 0.413 556 S N 1.477 117.153 115.700 -0.040 0.000 2.356 556 S HA -0.183 4.289 4.470 0.003 0.000 0.223 556 S C 1.808 176.381 174.600 -0.045 0.000 1.032 556 S CA 1.682 59.857 58.200 -0.042 0.000 1.005 556 S CB -0.202 62.986 63.200 -0.020 0.000 0.867 556 S HN 0.423 nan 8.310 nan 0.000 0.449 557 N N 0.577 119.265 118.700 -0.020 0.000 2.309 557 N HA -0.037 4.705 4.740 0.003 0.000 0.182 557 N C 1.352 176.878 175.510 0.027 0.000 1.018 557 N CA 1.078 54.126 53.050 -0.003 0.000 0.876 557 N CB -0.656 37.833 38.487 0.004 0.000 0.972 557 N HN 0.594 nan 8.380 nan 0.000 0.434 558 F N 1.534 121.413 119.950 -0.119 0.000 2.146 558 F HA 0.042 4.571 4.527 0.002 0.000 0.298 558 F C 1.856 177.656 175.800 0.000 0.000 1.096 558 F CA 0.942 58.896 58.000 -0.077 0.000 1.275 558 F CB -0.476 38.304 39.000 -0.366 0.000 1.008 558 F HN -0.097 nan 8.300 nan 0.000 0.480 559 L N 0.235 121.170 121.223 -0.480 0.000 2.141 559 L HA -0.142 4.200 4.340 0.003 0.000 0.209 559 L C 2.329 179.026 176.870 -0.288 0.000 1.094 559 L CA 1.453 55.947 54.840 -0.577 0.000 0.763 559 L CB -0.860 40.979 42.059 -0.367 0.000 0.908 559 L HN 0.380 nan 8.230 nan 0.000 0.437 560 S N -2.855 112.757 115.700 -0.146 0.000 2.556 560 S HA 0.026 4.497 4.470 0.003 0.000 0.216 560 S C 0.603 175.184 174.600 -0.032 0.000 0.970 560 S CA -0.580 57.578 58.200 -0.069 0.000 0.912 560 S CB -0.296 62.872 63.200 -0.053 0.000 0.790 560 S HN 0.235 nan 8.310 nan 0.000 0.504 561 D N 3.869 124.252 120.400 -0.027 0.000 2.450 561 D HA 0.081 4.723 4.640 0.003 0.000 0.247 561 D C -1.171 175.043 176.300 -0.144 0.000 1.162 561 D CA -1.186 52.760 54.000 -0.090 0.000 0.879 561 D CB 1.505 42.209 40.800 -0.160 0.000 1.163 561 D HN 0.137 nan 8.370 nan 0.000 0.472 562 P HA -0.144 nan 4.420 nan 0.000 0.222 562 P C 1.549 178.728 177.300 -0.202 0.000 1.147 562 P CA 0.298 63.335 63.100 -0.105 0.000 0.790 562 P CB 0.365 32.042 31.700 -0.038 0.000 0.780 563 V N 0.357 120.127 119.914 -0.241 0.000 2.594 563 V HA -0.223 3.898 4.120 0.003 0.000 0.253 563 V C 2.455 178.408 176.094 -0.235 0.000 1.069 563 V CA 1.857 64.005 62.300 -0.255 0.000 1.082 563 V CB -1.236 30.532 31.823 -0.092 0.000 0.680 563 V HN 0.136 nan 8.190 nan 0.000 0.469 564 H N 0.009 119.040 119.070 -0.065 0.000 2.321 564 H HA -0.157 4.400 4.556 0.003 0.000 0.300 564 H C 2.291 177.571 175.328 -0.081 0.000 1.087 564 H CA 2.035 58.043 56.048 -0.066 0.000 1.319 564 H CB -0.335 29.365 29.762 -0.104 0.000 1.379 564 H HN 0.598 nan 8.280 nan 0.000 0.501 565 E N 0.812 121.014 120.200 0.003 0.000 2.106 565 E HA -0.105 4.247 4.350 0.003 0.000 0.192 565 E C 2.328 178.872 176.600 -0.093 0.000 0.984 565 E CA 0.778 57.150 56.400 -0.046 0.000 0.806 565 E CB 0.066 29.726 29.700 -0.067 0.000 0.750 565 E HN 0.369 nan 8.360 nan 0.000 0.458 566 A N 1.120 123.838 122.820 -0.170 0.000 1.933 566 A HA -0.154 4.167 4.320 0.003 0.000 0.218 566 A C 2.128 179.639 177.584 -0.122 0.000 1.175 566 A CA 1.132 53.034 52.037 -0.225 0.000 0.628 566 A CB -0.556 18.156 19.000 -0.480 0.000 0.814 566 A HN 0.314 nan 8.150 nan 0.000 0.444 567 I N -0.355 120.177 120.570 -0.063 0.000 2.286 567 I HA -0.197 3.974 4.170 0.003 0.000 0.248 567 I C 2.648 178.771 176.117 0.009 0.000 1.115 567 I CA 1.046 62.352 61.300 0.009 0.000 1.392 567 I CB -0.499 37.542 38.000 0.067 0.000 1.065 567 I HN 0.403 nan 8.210 nan 0.000 0.418 568 G N 0.441 109.238 108.800 -0.005 0.000 2.418 568 G HA2 -0.174 3.788 3.960 0.003 0.000 0.217 568 G HA3 -0.174 3.788 3.960 0.003 0.000 0.217 568 G C 1.705 176.587 174.900 -0.030 0.000 1.158 568 G CA 0.815 45.910 45.100 -0.009 0.000 0.771 568 G HN 0.235 nan 8.290 nan 0.000 0.545 569 V N 0.604 120.482 119.914 -0.059 0.000 2.287 569 V HA -0.243 3.879 4.120 0.003 0.000 0.248 569 V C 3.037 179.074 176.094 -0.094 0.000 1.053 569 V CA 1.857 64.107 62.300 -0.084 0.000 1.027 569 V CB -0.793 30.962 31.823 -0.114 0.000 0.646 569 V HN 0.496 nan 8.190 nan 0.000 0.447 570 C N 0.285 119.537 119.300 -0.079 0.000 2.440 570 C HA -0.020 4.442 4.460 0.003 0.000 0.278 570 C C 3.046 178.052 174.990 0.026 0.000 1.295 570 C CA 0.525 59.508 59.018 -0.058 0.000 1.738 570 C CB -1.392 26.375 27.740 0.044 0.000 1.987 570 C HN 0.629 nan 8.230 nan 0.000 0.492 571 A N 0.023 122.862 122.820 0.032 0.000 2.125 571 A HA -0.228 4.093 4.320 0.003 0.000 0.219 571 A C 2.010 179.613 177.584 0.031 0.000 1.156 571 A CA 1.405 53.471 52.037 0.048 0.000 0.671 571 A CB -0.486 18.538 19.000 0.039 0.000 0.794 571 A HN 0.786 nan 8.150 nan 0.000 0.459 572 Q N -0.687 119.114 119.800 0.001 0.000 2.378 572 Q HA 0.147 4.489 4.340 0.003 0.000 0.205 572 Q C 1.294 177.295 176.000 0.002 0.000 0.954 572 Q CA 0.620 56.419 55.803 -0.007 0.000 0.901 572 Q CB -0.098 28.622 28.738 -0.030 0.000 0.981 572 Q HN 0.685 nan 8.270 nan 0.000 0.483 573 L N 0.113 121.341 121.223 0.009 0.000 2.591 573 L HA 0.145 4.486 4.340 0.003 0.000 0.228 573 L C 0.907 177.850 176.870 0.121 0.000 1.133 573 L CA -0.119 54.747 54.840 0.043 0.000 0.880 573 L CB 0.023 42.074 42.059 -0.014 0.000 1.033 573 L HN 0.029 nan 8.230 nan 0.000 0.450 574 R N 1.741 122.303 120.500 0.104 0.000 2.340 574 R HA 0.300 4.642 4.340 0.003 0.000 0.300 574 R C -2.186 174.152 176.300 0.063 0.000 1.069 574 R CA -1.495 54.667 56.100 0.103 0.000 0.984 574 R CB 0.789 31.145 30.300 0.093 0.000 1.003 574 R HN -0.119 nan 8.270 nan 0.000 0.459 575 P HA 0.024 nan 4.420 nan 0.000 0.272 575 P C -0.633 176.680 177.300 0.022 0.000 1.240 575 P CA -0.153 62.964 63.100 0.030 0.000 0.791 575 P CB 0.791 32.504 31.700 0.022 0.000 0.978 576 S N -0.812 114.894 115.700 0.010 0.000 2.994 576 S HA 0.300 4.772 4.470 0.003 0.000 0.247 576 S C -0.043 174.559 174.600 0.003 0.000 1.323 576 S CA -0.462 57.742 58.200 0.008 0.000 1.246 576 S CB -0.937 62.264 63.200 0.003 0.000 0.994 576 S HN 0.151 nan 8.310 nan 0.000 0.484 577 V N 1.409 121.326 119.914 0.006 0.000 2.525 577 V HA 0.439 4.561 4.120 0.003 0.000 0.299 577 V C -1.132 174.967 176.094 0.009 0.000 1.034 577 V CA -0.852 61.448 62.300 0.001 0.000 0.863 577 V CB 1.832 33.649 31.823 -0.009 0.000 0.999 577 V HN 0.333 nan 8.190 nan 0.000 0.423 578 D N 3.025 123.429 120.400 0.007 0.000 2.192 578 D HA 0.460 5.102 4.640 0.003 0.000 0.246 578 D C 0.079 176.382 176.300 0.006 0.000 1.042 578 D CA -0.364 53.644 54.000 0.012 0.000 0.847 578 D CB 2.629 43.434 40.800 0.009 0.000 1.186 578 D HN 0.548 nan 8.370 nan 0.000 0.461 579 I N 1.105 121.684 120.570 0.014 0.000 2.775 579 I HA -0.066 4.106 4.170 0.003 0.000 0.290 579 I C 0.005 176.114 176.117 -0.012 0.000 1.203 579 I CA 0.709 62.011 61.300 0.004 0.000 1.433 579 I CB 0.484 38.509 38.000 0.041 0.000 1.354 579 I HN 0.090 nan 8.210 nan 0.000 0.579 580 S N 6.763 122.450 115.700 -0.020 0.000 2.520 580 S HA 0.592 5.064 4.470 0.003 0.000 0.324 580 S C -0.919 173.714 174.600 0.055 0.000 1.069 580 S CA -0.608 57.597 58.200 0.007 0.000 1.121 580 S CB 0.476 63.686 63.200 0.016 0.000 0.971 580 S HN 0.416 nan 8.310 nan 0.000 0.463 581 V N 4.559 124.485 119.914 0.021 0.000 2.577 581 V HA 0.663 4.785 4.120 0.003 0.000 0.303 581 V C 0.197 176.319 176.094 0.047 0.000 1.042 581 V CA -0.856 61.462 62.300 0.031 0.000 0.872 581 V CB 1.492 33.058 31.823 -0.428 0.000 0.998 581 V HN 0.892 nan 8.190 nan 0.000 0.423 582 T N 0.876 115.483 114.554 0.089 0.000 2.926 582 T HA 0.729 5.080 4.350 0.003 0.000 0.289 582 T C 1.236 175.933 174.700 -0.005 0.000 1.054 582 T CA -0.018 62.109 62.100 0.044 0.000 1.015 582 T CB 2.098 70.990 68.868 0.039 0.000 1.167 582 T HN 0.851 nan 8.240 nan 0.000 0.526 583 A N 1.070 123.823 122.820 -0.113 0.000 1.948 583 A HA -0.114 4.208 4.320 0.003 0.000 0.220 583 A C 1.611 179.050 177.584 -0.242 0.000 1.177 583 A CA 2.041 53.896 52.037 -0.304 0.000 0.636 583 A CB -1.136 17.714 19.000 -0.249 0.000 0.815 583 A HN 0.969 nan 8.150 nan 0.000 0.449 584 D N -0.286 120.052 120.400 -0.104 0.000 2.370 584 D HA 0.422 5.064 4.640 0.003 0.000 0.230 584 D C 0.471 176.746 176.300 -0.043 0.000 1.143 584 D CA 0.219 54.182 54.000 -0.062 0.000 0.834 584 D CB -0.872 39.907 40.800 -0.036 0.000 0.944 584 D HN 0.419 nan 8.370 nan 0.000 0.504 585 A N 1.608 124.391 122.820 -0.062 0.000 2.584 585 A HA 0.117 4.438 4.320 0.003 0.000 0.239 585 A C 1.076 178.479 177.584 -0.303 0.000 1.043 585 A CA 0.368 52.222 52.037 -0.305 0.000 0.756 585 A CB 0.236 18.838 19.000 -0.663 0.000 0.963 585 A HN 0.368 nan 8.150 nan 0.000 0.511 586 D N 1.399 121.666 120.400 -0.221 0.000 2.363 586 D HA 0.028 4.669 4.640 0.003 0.000 0.214 586 D C 0.247 176.562 176.300 0.024 0.000 1.093 586 D CA 0.195 54.170 54.000 -0.042 0.000 0.837 586 D CB -0.414 40.432 40.800 0.076 0.000 0.948 586 D HN 0.530 nan 8.370 nan 0.000 0.507 587 F N -0.224 119.792 119.950 0.109 0.000 2.639 587 F HA 0.345 4.874 4.527 0.003 0.000 0.302 587 F C 0.392 176.223 175.800 0.052 0.000 1.097 587 F CA -1.170 56.879 58.000 0.082 0.000 1.294 587 F CB -0.654 38.400 39.000 0.089 0.000 1.027 587 F HN -0.155 nan 8.300 nan 0.000 0.550 588 V N -1.425 118.411 119.914 -0.129 0.000 3.336 588 V HA 0.510 4.632 4.120 0.003 0.000 0.314 588 V C 0.774 176.831 176.094 -0.062 0.000 1.088 588 V CA -1.697 60.534 62.300 -0.115 0.000 1.033 588 V CB 0.718 32.408 31.823 -0.222 0.000 1.181 588 V HN 0.178 nan 8.190 nan 0.000 0.449 589 R N 1.308 121.752 120.500 -0.093 0.000 2.583 589 R HA 0.077 4.419 4.340 0.003 0.000 0.274 589 R C -1.637 174.658 176.300 -0.008 0.000 0.998 589 R CA -0.445 55.619 56.100 -0.061 0.000 1.081 589 R CB 0.014 30.263 30.300 -0.084 0.000 0.940 589 R HN 0.585 nan 8.270 nan 0.000 0.413 590 P HA -0.278 nan 4.420 nan 0.000 0.216 590 P C 0.941 178.258 177.300 0.028 0.000 1.157 590 P CA 1.493 64.620 63.100 0.045 0.000 0.880 590 P CB 0.058 31.800 31.700 0.070 0.000 0.791 591 E N -0.879 119.328 120.200 0.011 0.000 2.409 591 E HA -0.128 4.223 4.350 0.003 0.000 0.198 591 E C 1.238 177.847 176.600 0.015 0.000 1.024 591 E CA 0.997 57.398 56.400 0.003 0.000 0.861 591 E CB -0.681 29.008 29.700 -0.018 0.000 0.788 591 E HN 0.217 nan 8.360 nan 0.000 0.521 592 L N 0.832 122.076 121.223 0.035 0.000 2.616 592 L HA 0.223 4.565 4.340 0.003 0.000 0.229 592 L C 0.817 177.770 176.870 0.138 0.000 1.110 592 L CA 0.060 54.959 54.840 0.097 0.000 0.884 592 L CB -0.054 42.074 42.059 0.115 0.000 1.115 592 L HN -0.081 nan 8.230 nan 0.000 0.481 593 R N 0.817 121.363 120.500 0.077 0.000 2.537 593 R HA 0.270 4.612 4.340 0.003 0.000 0.280 593 R C -0.497 175.818 176.300 0.025 0.000 1.058 593 R CA 0.021 56.156 56.100 0.058 0.000 1.057 593 R CB 0.240 30.561 30.300 0.034 0.000 0.973 593 R HN 0.048 nan 8.270 nan 0.000 0.438 594 Q N -1.015 118.785 119.800 0.001 0.000 3.014 594 Q HA 0.073 4.415 4.340 0.003 0.000 0.114 594 Q C -1.761 174.190 176.000 -0.082 0.000 1.553 594 Q CA 0.862 56.645 55.803 -0.034 0.000 0.314 594 Q CB -0.630 28.096 28.738 -0.020 0.000 0.563 594 Q HN 0.954 nan 8.270 nan 0.000 0.324 595 A N 0.000 122.765 122.820 -0.092 0.000 2.254 595 A HA 0.000 4.322 4.320 0.003 0.000 0.244 595 A CA 0.000 51.965 52.037 -0.119 0.000 0.836 595 A CB 0.000 18.874 19.000 -0.210 0.000 0.831 595 A HN 0.000 nan 8.150 nan 0.000 0.486