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 1qmg_1_C DATA FIRST_RESID 84 DATA SEQUENCE TTFDFDSSVF KKEKVTLSGH DEYIVRGGRN LFPLLPDAFK GIKQIGVIGW DATA SEQUENCE GSQAPAQAQN LKDSLTEAKS DVVVKIGLRK GSNSFAEARA AGFSEENGTL DATA SEQUENCE GDMWETISGS DLVLLLISDS AQADNYEKVF SHMKPNSILG LSHGFLLGHL DATA SEQUENCE QSLGQDFPKN ISVIAVCPKG MGPSVRRLYV QGKEVNGAGI NSSFAVHQDV DATA SEQUENCE DGRATDVALG WSIALGSPFT FATTLEQEYK SDIFGERGIL LGAVHGIVEC DATA SEQUENCE LFRRYTESGM SEDLAYKNTV ECITGVISKT ISTKGMLALY NSLSEEGKKD DATA SEQUENCE FQAAYSASYY PSMDILYECY EDVASGSEIR SVVLAGRRFY EKEGLPAFPM DATA SEQUENCE GKIDQTRMWK VGEKVRSVRP AGDLGPLYPF TAGVYVALMM AQIEILRKKG DATA SEQUENCE HSYSEIINES VIEAVDSLNP FMHARGVSFM VDNCSTTARL GSRKWAPRFD DATA SEQUENCE YILSQQALVA VDNGAPINQD LISNFLSDPV HEAIGVCAQL RPSVDISVTA DATA SEQUENCE DADFVRPELR QA 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 84 T HA 0.000 nan 4.350 nan 0.000 0.228 84 T C 0.000 174.782 174.700 0.136 0.000 1.109 84 T CA 0.000 62.122 62.100 0.037 0.000 1.349 84 T CB 0.000 68.869 68.868 0.001 0.000 0.612 85 T N 3.073 117.718 114.554 0.152 0.000 2.992 85 T HA 0.573 4.929 4.350 0.010 0.000 0.299 85 T C -0.059 174.785 174.700 0.239 0.000 1.027 85 T CA -0.685 61.544 62.100 0.215 0.000 1.001 85 T CB -1.264 67.718 68.868 0.189 0.000 1.005 85 T HN 0.468 nan 8.240 nan 0.000 0.599 86 F N 0.890 120.890 119.950 0.084 0.000 2.471 86 F HA 0.397 4.930 4.527 0.009 0.000 0.353 86 F C -0.077 175.837 175.800 0.190 0.000 1.113 86 F CA -1.565 56.487 58.000 0.086 0.000 1.262 86 F CB 0.341 39.354 39.000 0.021 0.000 1.146 86 F HN 0.324 nan 8.300 nan 0.000 0.578 87 D N 5.767 126.174 120.400 0.011 0.000 2.339 87 D HA 0.159 4.805 4.640 0.010 0.000 0.256 87 D C -0.373 175.833 176.300 -0.158 0.000 1.214 87 D CA 0.402 54.324 54.000 -0.130 0.000 0.877 87 D CB 0.675 41.429 40.800 -0.076 0.000 1.111 87 D HN 0.514 nan 8.370 nan 0.000 0.478 88 F N -0.391 119.323 119.950 -0.393 0.000 2.575 88 F HA 0.601 5.134 4.527 0.010 0.000 0.330 88 F C -0.467 175.285 175.800 -0.080 0.000 1.056 88 F CA -1.122 56.750 58.000 -0.214 0.000 0.964 88 F CB 1.596 40.457 39.000 -0.232 0.000 1.258 88 F HN -0.094 nan 8.300 nan 0.000 0.484 89 D N 1.207 121.679 120.400 0.119 0.000 2.736 89 D HA 0.189 4.835 4.640 0.010 0.000 0.243 89 D C -1.453 174.956 176.300 0.182 0.000 1.304 89 D CA -0.234 53.774 54.000 0.013 0.000 0.934 89 D CB 2.225 43.004 40.800 -0.036 0.000 1.382 89 D HN 0.618 nan 8.370 nan 0.000 0.571 90 S N 0.510 116.324 115.700 0.190 0.000 2.508 90 S HA 0.320 4.796 4.470 0.010 0.000 0.284 90 S C 0.879 175.535 174.600 0.093 0.000 1.192 90 S CA -0.367 57.962 58.200 0.215 0.000 1.070 90 S CB 1.098 64.493 63.200 0.325 0.000 1.004 90 S HN 0.274 nan 8.310 nan 0.000 0.493 91 S N 3.113 118.845 115.700 0.054 0.000 2.517 91 S HA 0.092 4.568 4.470 0.010 0.000 0.214 91 S C 1.202 175.750 174.600 -0.086 0.000 0.991 91 S CA -0.061 58.134 58.200 -0.008 0.000 0.906 91 S CB 0.319 63.519 63.200 0.000 0.000 0.789 91 S HN 0.581 nan 8.310 nan 0.000 0.513 92 V N 0.054 119.863 119.914 -0.175 0.000 3.151 92 V HA 0.353 4.479 4.120 0.010 0.000 0.241 92 V C -0.032 175.721 176.094 -0.568 0.000 1.173 92 V CA 0.546 62.572 62.300 -0.458 0.000 1.154 92 V CB -0.091 31.270 31.823 -0.770 0.000 0.898 92 V HN 0.291 nan 8.190 nan 0.000 0.473 93 F N 0.316 120.280 119.950 0.022 0.000 2.497 93 F HA 0.655 5.187 4.527 0.009 0.000 0.331 93 F C 0.214 176.045 175.800 0.052 0.000 1.060 93 F CA -1.267 56.752 58.000 0.031 0.000 0.989 93 F CB 0.879 39.891 39.000 0.021 0.000 1.245 93 F HN -0.260 nan 8.300 nan 0.000 0.486 94 K N 1.896 122.456 120.400 0.267 0.000 2.276 94 K HA 0.218 4.544 4.320 0.010 0.000 0.285 94 K C -0.634 176.083 176.600 0.194 0.000 1.062 94 K CA -0.339 56.050 56.287 0.170 0.000 0.918 94 K CB 0.631 33.209 32.500 0.130 0.000 1.055 94 K HN 0.541 nan 8.250 nan 0.000 0.477 95 K N 2.782 123.279 120.400 0.161 0.000 2.174 95 K HA 0.162 4.488 4.320 0.010 0.000 0.275 95 K C -0.907 175.812 176.600 0.198 0.000 1.015 95 K CA -0.344 56.058 56.287 0.192 0.000 0.933 95 K CB 0.795 33.294 32.500 -0.002 0.000 1.025 95 K HN 0.667 nan 8.250 nan 0.000 0.463 96 E N 2.974 123.324 120.200 0.251 0.000 2.256 96 E HA 0.145 4.500 4.350 0.010 0.000 0.268 96 E C -1.583 175.074 176.600 0.095 0.000 0.877 96 E CA -0.818 55.677 56.400 0.158 0.000 0.757 96 E CB 1.487 31.244 29.700 0.095 0.000 1.183 96 E HN 0.411 nan 8.360 nan 0.000 0.418 97 K N 3.244 123.619 120.400 -0.042 0.000 2.205 97 K HA 0.376 4.702 4.320 0.010 0.000 0.279 97 K C -1.402 175.060 176.600 -0.230 0.000 1.027 97 K CA -0.465 55.609 56.287 -0.355 0.000 0.932 97 K CB 1.512 33.791 32.500 -0.368 0.000 1.032 97 K HN 0.286 nan 8.250 nan 0.000 0.466 98 V N 3.764 123.522 119.914 -0.260 0.000 2.638 98 V HA 0.361 4.487 4.120 0.010 0.000 0.306 98 V C -1.235 174.755 176.094 -0.174 0.000 1.052 98 V CA -0.376 61.809 62.300 -0.191 0.000 0.885 98 V CB 2.243 33.948 31.823 -0.196 0.000 0.999 98 V HN 0.914 nan 8.190 nan 0.000 0.424 99 T N 8.437 122.903 114.554 -0.147 0.000 2.756 99 T HA 0.577 4.933 4.350 0.010 0.000 0.290 99 T C -0.483 174.141 174.700 -0.127 0.000 0.985 99 T CA -0.143 61.882 62.100 -0.125 0.000 0.955 99 T CB 0.568 69.362 68.868 -0.122 0.000 0.930 99 T HN 0.496 nan 8.240 nan 0.000 0.451 100 L N 2.921 124.083 121.223 -0.101 0.000 2.318 100 L HA 0.476 4.821 4.340 0.010 0.000 0.277 100 L C 0.768 177.489 176.870 -0.249 0.000 1.008 100 L CA -0.816 53.916 54.840 -0.179 0.000 0.846 100 L CB 1.499 43.488 42.059 -0.116 0.000 1.220 100 L HN 0.831 nan 8.230 nan 0.000 0.423 101 S N 2.978 118.479 115.700 -0.332 0.000 3.711 101 S HA -0.189 4.287 4.470 0.010 0.000 0.374 101 S C 1.239 175.607 174.600 -0.386 0.000 0.969 101 S CA 1.067 59.065 58.200 -0.336 0.000 1.198 101 S CB -1.034 61.867 63.200 -0.498 0.000 0.903 101 S HN 1.439 nan 8.310 nan 0.000 0.493 102 G N 0.578 109.187 108.800 -0.320 0.000 2.189 102 G HA2 -0.294 3.672 3.960 0.010 0.000 0.267 102 G HA3 -0.294 3.672 3.960 0.010 0.000 0.267 102 G C -0.274 174.376 174.900 -0.417 0.000 0.975 102 G CA 0.798 45.682 45.100 -0.359 0.000 0.644 102 G HN 1.089 nan 8.290 nan 0.000 0.537 103 H N 0.799 119.851 119.070 -0.030 0.000 2.504 103 H HA 0.517 5.079 4.556 0.010 0.000 0.322 103 H C -0.875 174.431 175.328 -0.035 0.000 1.055 103 H CA -0.890 55.162 56.048 0.006 0.000 1.231 103 H CB 1.195 31.010 29.762 0.088 0.000 1.417 103 H HN 0.061 nan 8.280 nan 0.000 0.472 104 D N 3.191 123.619 120.400 0.047 0.000 2.317 104 D HA 0.149 4.795 4.640 0.010 0.000 0.252 104 D C -0.086 176.168 176.300 -0.076 0.000 1.174 104 D CA -0.014 53.938 54.000 -0.080 0.000 0.866 104 D CB 0.969 41.703 40.800 -0.110 0.000 1.127 104 D HN 0.595 nan 8.370 nan 0.000 0.467 105 E N 1.334 121.440 120.200 -0.158 0.000 2.266 105 E HA 0.332 4.688 4.350 0.010 0.000 0.268 105 E C -0.939 175.538 176.600 -0.206 0.000 0.879 105 E CA -0.840 55.532 56.400 -0.047 0.000 0.762 105 E CB 1.726 31.471 29.700 0.075 0.000 1.199 105 E HN 0.303 nan 8.360 nan 0.000 0.422 106 Y N 1.984 122.384 120.300 0.166 0.000 2.330 106 Y HA 0.433 4.989 4.550 0.010 0.000 0.336 106 Y C 0.364 176.505 175.900 0.402 0.000 1.036 106 Y CA -0.663 57.551 58.100 0.190 0.000 1.125 106 Y CB 0.852 39.326 38.460 0.023 0.000 1.194 106 Y HN 0.388 nan 8.280 nan 0.000 0.469 107 I N -0.769 120.069 120.570 0.446 0.000 3.206 107 I HA 0.878 5.054 4.170 0.010 0.000 0.313 107 I C -1.502 174.850 176.117 0.392 0.000 1.103 107 I CA -1.398 60.175 61.300 0.454 0.000 0.985 107 I CB 2.300 40.497 38.000 0.329 0.000 1.240 107 I HN 0.181 nan 8.210 nan 0.000 0.464 108 V N 2.528 122.614 119.914 0.288 0.000 2.409 108 V HA 0.430 4.555 4.120 0.010 0.000 0.290 108 V C 0.047 176.217 176.094 0.126 0.000 1.017 108 V CA -0.519 61.879 62.300 0.163 0.000 0.841 108 V CB 1.271 33.094 31.823 -0.000 0.000 1.003 108 V HN 0.744 nan 8.190 nan 0.000 0.426 109 R N 2.805 123.379 120.500 0.123 0.000 2.537 109 R HA 0.466 4.812 4.340 0.010 0.000 0.280 109 R C 0.678 177.014 176.300 0.061 0.000 1.058 109 R CA 0.406 56.575 56.100 0.114 0.000 1.057 109 R CB 0.932 31.281 30.300 0.082 0.000 0.973 109 R HN 0.863 nan 8.270 nan 0.000 0.438 110 G N 0.845 109.683 108.800 0.064 0.000 2.531 110 G HA2 0.600 4.566 3.960 0.010 0.000 0.281 110 G HA3 0.600 4.566 3.960 0.010 0.000 0.281 110 G C -0.455 174.449 174.900 0.007 0.000 1.382 110 G CA -0.250 44.866 45.100 0.027 0.000 1.045 110 G HN 0.898 nan 8.290 nan 0.000 0.533 111 G N -2.064 106.716 108.800 -0.033 0.000 2.351 111 G HA2 0.086 4.052 3.960 0.010 0.000 0.472 111 G HA3 0.086 4.052 3.960 0.010 0.000 0.472 111 G C 0.289 174.957 174.900 -0.388 0.000 1.570 111 G CA -0.405 44.611 45.100 -0.141 0.000 0.921 111 G HN 0.599 nan 8.290 nan 0.000 0.674 112 R N 0.715 120.844 120.500 -0.619 0.000 2.193 112 R HA -0.114 4.232 4.340 0.010 0.000 0.229 112 R C 2.448 178.266 176.300 -0.804 0.000 1.110 112 R CA 1.396 56.727 56.100 -1.281 0.000 0.988 112 R CB -0.088 29.737 30.300 -0.791 0.000 0.871 112 R HN 0.689 nan 8.270 nan 0.000 0.458 113 N N 1.230 119.711 118.700 -0.365 0.000 2.364 113 N HA -0.169 4.577 4.740 0.010 0.000 0.183 113 N C 1.452 176.926 175.510 -0.061 0.000 1.022 113 N CA 1.075 54.029 53.050 -0.161 0.000 0.883 113 N CB -0.217 38.216 38.487 -0.090 0.000 0.965 113 N HN 0.302 nan 8.380 nan 0.000 0.438 114 L N -0.679 120.518 121.223 -0.044 0.000 2.554 114 L HA 0.118 4.464 4.340 0.010 0.000 0.226 114 L C 1.518 178.604 176.870 0.359 0.000 1.137 114 L CA -0.023 54.922 54.840 0.175 0.000 0.863 114 L CB -0.387 41.815 42.059 0.237 0.000 0.985 114 L HN -0.127 nan 8.230 nan 0.000 0.451 115 F N 0.919 120.931 119.950 0.104 0.000 2.161 115 F HA -0.081 4.453 4.527 0.011 0.000 0.300 115 F C -0.087 175.766 175.800 0.087 0.000 1.089 115 F CA 0.402 58.465 58.000 0.105 0.000 1.282 115 F CB -2.352 36.709 39.000 0.102 0.000 1.010 115 F HN 0.129 nan 8.300 nan 0.000 0.485 116 P HA -0.103 nan 4.420 nan 0.000 0.228 116 P C 1.647 179.003 177.300 0.094 0.000 1.151 116 P CA 1.142 64.328 63.100 0.143 0.000 0.770 116 P CB -0.103 31.654 31.700 0.096 0.000 0.786 117 L N -2.128 119.157 121.223 0.104 0.000 2.509 117 L HA 0.021 4.367 4.340 0.010 0.000 0.222 117 L C 2.038 178.887 176.870 -0.035 0.000 1.123 117 L CA 0.245 55.077 54.840 -0.013 0.000 0.856 117 L CB -0.625 41.377 42.059 -0.094 0.000 0.985 117 L HN -0.008 nan 8.230 nan 0.000 0.456 118 L N 0.391 121.643 121.223 0.048 0.000 2.043 118 L HA -0.180 4.166 4.340 0.010 0.000 0.212 118 L C -0.101 176.717 176.870 -0.086 0.000 1.075 118 L CA 1.661 56.446 54.840 -0.091 0.000 0.752 118 L CB -1.805 40.237 42.059 -0.029 0.000 0.891 118 L HN 0.231 nan 8.230 nan 0.000 0.432 119 P HA -0.183 nan 4.420 nan 0.000 0.215 119 P C 1.077 178.405 177.300 0.047 0.000 1.153 119 P CA 1.507 64.660 63.100 0.087 0.000 0.853 119 P CB 0.047 31.789 31.700 0.070 0.000 0.788 120 D N -1.042 119.343 120.400 -0.026 0.000 2.149 120 D HA -0.080 4.566 4.640 0.010 0.000 0.201 120 D C 1.864 178.119 176.300 -0.075 0.000 0.972 120 D CA 1.227 55.194 54.000 -0.055 0.000 0.835 120 D CB -0.521 40.215 40.800 -0.107 0.000 0.966 120 D HN -0.041 nan 8.370 nan 0.000 0.476 121 A N -0.274 122.454 122.820 -0.153 0.000 1.929 121 A HA -0.059 4.267 4.320 0.010 0.000 0.216 121 A C 1.002 178.592 177.584 0.010 0.000 1.176 121 A CA 0.527 52.485 52.037 -0.132 0.000 0.628 121 A CB -0.656 18.258 19.000 -0.145 0.000 0.816 121 A HN 0.200 nan 8.150 nan 0.000 0.444 122 F N 1.817 121.819 119.950 0.087 0.000 2.833 122 F HA 0.247 4.780 4.527 0.010 0.000 0.327 122 F C 0.509 176.334 175.800 0.041 0.000 1.184 122 F CA -0.829 57.210 58.000 0.065 0.000 1.328 122 F CB -0.789 38.241 39.000 0.050 0.000 1.440 122 F HN 0.076 nan 8.300 nan 0.000 0.569 123 K N -0.054 120.467 120.400 0.202 0.000 2.451 123 K HA 0.278 4.604 4.320 0.010 0.000 0.280 123 K C 1.313 177.979 176.600 0.111 0.000 1.020 123 K CA 0.738 57.099 56.287 0.123 0.000 1.008 123 K CB 0.222 32.774 32.500 0.087 0.000 0.917 123 K HN 0.601 nan 8.250 nan 0.000 0.478 124 G N 2.527 111.374 108.800 0.079 0.000 2.168 124 G HA2 -0.230 3.736 3.960 0.010 0.000 0.263 124 G HA3 -0.230 3.736 3.960 0.010 0.000 0.263 124 G C 0.062 174.985 174.900 0.038 0.000 0.977 124 G CA -0.175 44.957 45.100 0.054 0.000 0.659 124 G HN 0.462 nan 8.290 nan 0.000 0.533 125 I N 0.282 120.880 120.570 0.048 0.000 2.312 125 I HA 0.363 4.539 4.170 0.010 0.000 0.290 125 I C 0.973 177.075 176.117 -0.025 0.000 1.008 125 I CA -0.285 61.003 61.300 -0.020 0.000 1.226 125 I CB 1.212 39.153 38.000 -0.098 0.000 1.371 125 I HN 0.084 nan 8.210 nan 0.000 0.468 126 K N 3.573 123.950 120.400 -0.039 0.000 2.387 126 K HA 0.170 4.496 4.320 0.010 0.000 0.197 126 K C 0.482 177.049 176.600 -0.055 0.000 1.127 126 K CA 0.187 56.457 56.287 -0.028 0.000 0.950 126 K CB 1.000 33.494 32.500 -0.010 0.000 1.017 126 K HN 0.542 nan 8.250 nan 0.000 0.519 127 Q N 1.166 120.917 119.800 -0.081 0.000 2.289 127 Q HA 0.377 4.723 4.340 0.010 0.000 0.270 127 Q C -1.643 174.264 176.000 -0.154 0.000 1.038 127 Q CA -0.405 55.340 55.803 -0.097 0.000 0.812 127 Q CB 1.731 30.433 28.738 -0.060 0.000 1.300 127 Q HN 0.066 nan 8.270 nan 0.000 0.427 128 I N 2.928 123.380 120.570 -0.198 0.000 2.330 128 I HA 0.421 4.597 4.170 0.010 0.000 0.289 128 I C 0.382 176.372 176.117 -0.211 0.000 1.001 128 I CA -0.725 60.413 61.300 -0.270 0.000 1.193 128 I CB 1.694 39.472 38.000 -0.371 0.000 1.345 128 I HN 0.719 nan 8.210 nan 0.000 0.461 129 G N 6.197 114.879 108.800 -0.197 0.000 2.329 129 G HA2 0.478 4.443 3.960 0.010 0.000 0.309 129 G HA3 0.478 4.443 3.960 0.010 0.000 0.309 129 G C -0.502 174.277 174.900 -0.201 0.000 1.110 129 G CA -0.261 44.738 45.100 -0.169 0.000 0.923 129 G HN 0.363 nan 8.290 nan 0.000 0.430 130 V N 5.088 124.879 119.914 -0.205 0.000 2.334 130 V HA 0.209 4.335 4.120 0.010 0.000 0.267 130 V C -0.162 175.827 176.094 -0.175 0.000 1.040 130 V CA -0.819 61.361 62.300 -0.200 0.000 0.866 130 V CB 0.868 32.566 31.823 -0.208 0.000 1.019 130 V HN 0.507 nan 8.190 nan 0.000 0.468 131 I N 4.729 125.203 120.570 -0.159 0.000 2.315 131 I HA 0.781 4.957 4.170 0.010 0.000 0.291 131 I C 0.789 176.827 176.117 -0.131 0.000 1.006 131 I CA 0.285 61.481 61.300 -0.173 0.000 1.265 131 I CB 0.299 38.188 38.000 -0.186 0.000 1.387 131 I HN 0.837 nan 8.210 nan 0.000 0.475 132 G N 6.302 115.027 108.800 -0.126 0.000 2.541 132 G HA2 -0.107 3.858 3.960 0.010 0.000 0.686 132 G HA3 -0.107 3.858 3.960 0.010 0.000 0.686 132 G C -1.122 173.828 174.900 0.083 0.000 1.286 132 G CA -0.595 44.470 45.100 -0.059 0.000 0.894 132 G HN 0.737 nan 8.290 nan 0.000 0.575 133 W N 1.800 122.992 121.300 -0.180 0.000 0.969 133 W HA 0.452 5.117 4.660 0.009 0.000 0.317 133 W C 0.487 176.939 176.519 -0.113 0.000 0.875 133 W CA 0.082 57.330 57.345 -0.162 0.000 1.411 133 W CB 0.224 29.572 29.460 -0.187 0.000 1.457 133 W HN 1.124 nan 8.180 nan 0.000 0.491 134 G N 1.025 109.724 108.800 -0.169 0.000 3.372 134 G HA2 0.118 4.084 3.960 0.010 0.000 0.178 134 G HA3 0.118 4.084 3.960 0.010 0.000 0.178 134 G C 1.076 175.819 174.900 -0.262 0.000 1.817 134 G CA 0.881 45.883 45.100 -0.162 0.000 0.996 134 G HN 0.133 nan 8.290 nan 0.000 0.559 135 S N -1.421 114.150 115.700 -0.216 0.000 2.456 135 S HA 0.045 4.521 4.470 0.010 0.000 0.224 135 S C 1.980 176.435 174.600 -0.242 0.000 1.035 135 S CA 0.777 58.838 58.200 -0.232 0.000 0.940 135 S CB 0.074 63.153 63.200 -0.201 0.000 0.799 135 S HN 0.345 nan 8.310 nan 0.000 0.508 136 Q N 1.486 121.160 119.800 -0.211 0.000 2.134 136 Q HA 0.314 4.660 4.340 0.010 0.000 0.195 136 Q C 2.632 178.502 176.000 -0.217 0.000 0.958 136 Q CA 1.364 57.063 55.803 -0.175 0.000 0.840 136 Q CB -0.963 27.714 28.738 -0.103 0.000 0.918 136 Q HN 0.626 nan 8.270 nan 0.000 0.467 137 A N 2.076 124.738 122.820 -0.262 0.000 1.892 137 A HA -0.173 4.153 4.320 0.010 0.000 0.218 137 A C -0.432 176.843 177.584 -0.515 0.000 1.188 137 A CA 1.774 53.626 52.037 -0.308 0.000 0.631 137 A CB -1.670 17.192 19.000 -0.231 0.000 0.822 137 A HN 0.262 nan 8.150 nan 0.000 0.447 138 P HA -0.099 nan 4.420 nan 0.000 0.216 138 P C 1.737 178.820 177.300 -0.361 0.000 1.150 138 P CA 1.910 64.395 63.100 -1.024 0.000 0.837 138 P CB -0.095 30.910 31.700 -1.159 0.000 0.786 139 A N -0.294 122.362 122.820 -0.273 0.000 1.855 139 A HA -0.228 4.098 4.320 0.010 0.000 0.215 139 A C 2.269 179.778 177.584 -0.125 0.000 1.191 139 A CA 1.446 53.395 52.037 -0.145 0.000 0.613 139 A CB -1.366 17.561 19.000 -0.122 0.000 0.829 139 A HN 0.138 nan 8.150 nan 0.000 0.442 140 Q N -0.542 119.193 119.800 -0.108 0.000 2.096 140 Q HA -0.162 4.184 4.340 0.010 0.000 0.204 140 Q C 2.443 178.413 176.000 -0.050 0.000 0.982 140 Q CA 1.457 57.237 55.803 -0.037 0.000 0.850 140 Q CB -0.419 28.357 28.738 0.063 0.000 0.901 140 Q HN 0.674 nan 8.270 nan 0.000 0.422 141 A N 1.192 123.966 122.820 -0.076 0.000 1.877 141 A HA -0.258 4.068 4.320 0.010 0.000 0.216 141 A C 2.003 179.671 177.584 0.140 0.000 1.186 141 A CA 1.598 53.617 52.037 -0.030 0.000 0.620 141 A CB -0.496 18.395 19.000 -0.182 0.000 0.822 141 A HN 0.360 nan 8.150 nan 0.000 0.443 142 Q N -0.644 119.246 119.800 0.150 0.000 2.079 142 Q HA -0.150 4.196 4.340 0.010 0.000 0.200 142 Q C 1.917 177.867 176.000 -0.083 0.000 0.974 142 Q CA 1.396 57.280 55.803 0.134 0.000 0.840 142 Q CB -0.227 28.585 28.738 0.123 0.000 0.898 142 Q HN 0.631 nan 8.270 nan 0.000 0.430 143 N N 0.773 119.314 118.700 -0.264 0.000 2.120 143 N HA -0.117 4.629 4.740 0.010 0.000 0.188 143 N C 1.763 177.039 175.510 -0.389 0.000 1.024 143 N CA 0.967 53.606 53.050 -0.684 0.000 0.852 143 N CB -0.279 37.763 38.487 -0.742 0.000 1.003 143 N HN 0.148 nan 8.380 nan 0.000 0.424 144 L N 0.947 122.073 121.223 -0.162 0.000 2.012 144 L HA -0.169 4.177 4.340 0.010 0.000 0.210 144 L C 2.419 179.264 176.870 -0.041 0.000 1.073 144 L CA 1.300 56.100 54.840 -0.066 0.000 0.748 144 L CB -0.345 41.690 42.059 -0.039 0.000 0.891 144 L HN 0.191 nan 8.230 nan 0.000 0.431 145 K N -0.088 120.315 120.400 0.005 0.000 2.063 145 K HA -0.226 4.100 4.320 0.010 0.000 0.208 145 K C 1.697 178.314 176.600 0.028 0.000 1.048 145 K CA 1.951 58.264 56.287 0.043 0.000 0.928 145 K CB -0.019 32.541 32.500 0.101 0.000 0.713 145 K HN 0.246 nan 8.250 nan 0.000 0.442 146 D N -0.088 120.327 120.400 0.024 0.000 2.097 146 D HA -0.096 4.550 4.640 0.010 0.000 0.195 146 D C 1.996 178.370 176.300 0.124 0.000 0.989 146 D CA 1.190 55.258 54.000 0.114 0.000 0.827 146 D CB -0.256 40.689 40.800 0.242 0.000 0.966 146 D HN 0.105 nan 8.370 nan 0.000 0.456 147 S N 0.125 115.824 115.700 -0.002 0.000 2.382 147 S HA -0.049 4.427 4.470 0.010 0.000 0.228 147 S C 2.159 176.660 174.600 -0.165 0.000 1.027 147 S CA 0.483 58.491 58.200 -0.319 0.000 0.991 147 S CB -0.165 62.569 63.200 -0.776 0.000 0.823 147 S HN 0.231 nan 8.310 nan 0.000 0.469 148 L N 0.875 122.071 121.223 -0.044 0.000 2.093 148 L HA -0.094 4.251 4.340 0.010 0.000 0.208 148 L C 2.644 179.551 176.870 0.062 0.000 1.085 148 L CA 1.067 55.931 54.840 0.040 0.000 0.755 148 L CB -0.985 41.109 42.059 0.059 0.000 0.904 148 L HN 0.292 nan 8.230 nan 0.000 0.435 149 T N -0.997 113.594 114.554 0.061 0.000 2.746 149 T HA -0.221 4.135 4.350 0.010 0.000 0.267 149 T C 1.773 176.532 174.700 0.098 0.000 1.039 149 T CA 1.522 63.665 62.100 0.073 0.000 1.142 149 T CB -0.063 68.847 68.868 0.070 0.000 0.866 149 T HN 0.230 nan 8.240 nan 0.000 0.444 150 E N 1.371 121.653 120.200 0.137 0.000 2.110 150 E HA -0.016 4.340 4.350 0.010 0.000 0.193 150 E C 1.990 178.699 176.600 0.181 0.000 0.988 150 E CA 1.191 57.707 56.400 0.193 0.000 0.804 150 E CB -0.356 29.555 29.700 0.351 0.000 0.745 150 E HN 0.448 nan 8.360 nan 0.000 0.458 151 A N 0.010 122.929 122.820 0.166 0.000 2.235 151 A HA 0.018 4.344 4.320 0.010 0.000 0.208 151 A C 0.198 177.846 177.584 0.107 0.000 1.172 151 A CA 0.505 52.632 52.037 0.150 0.000 0.786 151 A CB -0.140 18.944 19.000 0.141 0.000 0.804 151 A HN 0.127 nan 8.150 nan 0.000 0.479 152 K N 0.018 120.474 120.400 0.093 0.000 3.096 152 K HA -0.137 4.189 4.320 0.010 0.000 0.266 152 K C 0.130 176.772 176.600 0.069 0.000 1.043 152 K CA 1.039 57.369 56.287 0.072 0.000 0.758 152 K CB -2.463 30.075 32.500 0.064 0.000 1.260 152 K HN 0.600 nan 8.250 nan 0.000 0.481 153 S N 0.287 116.034 115.700 0.078 0.000 2.586 153 S HA 0.250 4.726 4.470 0.010 0.000 0.274 153 S C 0.793 175.431 174.600 0.062 0.000 1.281 153 S CA -0.600 57.650 58.200 0.083 0.000 1.035 153 S CB 0.879 64.149 63.200 0.118 0.000 0.962 153 S HN 0.170 nan 8.310 nan 0.000 0.512 154 D N 2.237 122.671 120.400 0.056 0.000 2.339 154 D HA 0.101 4.747 4.640 0.010 0.000 0.217 154 D C 0.096 176.412 176.300 0.027 0.000 1.050 154 D CA 0.247 54.270 54.000 0.038 0.000 0.856 154 D CB 0.238 41.059 40.800 0.034 0.000 0.922 154 D HN 0.269 nan 8.370 nan 0.000 0.518 155 V N 1.779 121.710 119.914 0.029 0.000 2.585 155 V HA -0.008 4.118 4.120 0.010 0.000 0.296 155 V C 0.634 176.716 176.094 -0.019 0.000 1.035 155 V CA -0.117 62.176 62.300 -0.012 0.000 1.084 155 V CB 1.587 33.384 31.823 -0.042 0.000 0.953 155 V HN -0.163 nan 8.190 nan 0.000 0.483 156 V N 6.069 125.964 119.914 -0.031 0.000 2.439 156 V HA 0.336 4.462 4.120 0.010 0.000 0.282 156 V C 0.027 176.100 176.094 -0.035 0.000 1.039 156 V CA -0.505 61.787 62.300 -0.013 0.000 0.913 156 V CB 1.801 33.622 31.823 -0.004 0.000 0.983 156 V HN 0.592 nan 8.190 nan 0.000 0.460 157 V N 5.436 125.355 119.914 0.010 0.000 2.328 157 V HA 0.413 4.539 4.120 0.010 0.000 0.278 157 V C 0.055 176.171 176.094 0.036 0.000 1.021 157 V CA -0.584 61.712 62.300 -0.006 0.000 0.838 157 V CB 1.254 33.110 31.823 0.054 0.000 0.999 157 V HN 0.846 nan 8.190 nan 0.000 0.447 158 K N 5.451 125.819 120.400 -0.054 0.000 2.323 158 K HA 0.554 4.880 4.320 0.010 0.000 0.259 158 K C -0.972 175.531 176.600 -0.161 0.000 0.947 158 K CA -0.773 55.478 56.287 -0.061 0.000 0.819 158 K CB 1.278 33.752 32.500 -0.044 0.000 1.109 158 K HN 0.443 nan 8.250 nan 0.000 0.429 159 I N 3.178 123.612 120.570 -0.227 0.000 2.395 159 I HA 0.265 4.440 4.170 0.010 0.000 0.289 159 I C 0.755 176.720 176.117 -0.252 0.000 1.023 159 I CA -0.335 60.787 61.300 -0.296 0.000 1.350 159 I CB 0.776 38.505 38.000 -0.453 0.000 1.409 159 I HN 0.735 nan 8.210 nan 0.000 0.507 160 G N 7.153 115.800 108.800 -0.256 0.000 2.478 160 G HA2 0.701 4.667 3.960 0.010 0.000 0.317 160 G HA3 0.701 4.667 3.960 0.010 0.000 0.317 160 G C -0.883 173.804 174.900 -0.356 0.000 1.259 160 G CA -0.382 44.555 45.100 -0.271 0.000 0.933 160 G HN 0.456 nan 8.290 nan 0.000 0.478 161 L N 1.308 122.272 121.223 -0.432 0.000 2.350 161 L HA 0.636 4.982 4.340 0.010 0.000 0.260 161 L C 0.445 177.162 176.870 -0.255 0.000 1.015 161 L CA -1.371 53.180 54.840 -0.480 0.000 0.821 161 L CB 2.590 44.075 42.059 -0.955 0.000 1.370 161 L HN 0.710 nan 8.230 nan 0.000 0.416 162 R N 0.717 121.113 120.500 -0.172 0.000 2.531 162 R HA 0.333 4.678 4.340 0.010 0.000 0.273 162 R C 0.358 176.759 176.300 0.168 0.000 1.070 162 R CA -0.848 55.229 56.100 -0.039 0.000 1.112 162 R CB 0.562 30.838 30.300 -0.040 0.000 1.049 162 R HN 0.403 nan 8.270 nan 0.000 0.508 163 K N 1.469 121.963 120.400 0.157 0.000 2.026 163 K HA -0.277 4.049 4.320 0.010 0.000 0.225 163 K C 1.677 178.345 176.600 0.114 0.000 0.925 163 K CA 2.636 58.999 56.287 0.127 0.000 1.000 163 K CB -1.372 31.179 32.500 0.087 0.000 0.806 163 K HN 0.974 nan 8.250 nan 0.000 0.500 164 G N 0.911 109.768 108.800 0.096 0.000 3.141 164 G HA2 0.005 3.971 3.960 0.010 0.000 0.218 164 G HA3 0.005 3.971 3.960 0.010 0.000 0.218 164 G C 0.233 175.213 174.900 0.132 0.000 1.170 164 G CA 0.219 45.363 45.100 0.073 0.000 0.769 164 G HN 0.329 nan 8.290 nan 0.000 0.546 165 S N 0.541 116.375 115.700 0.222 0.000 2.642 165 S HA -0.063 4.413 4.470 0.010 0.000 0.308 165 S C 1.456 176.186 174.600 0.217 0.000 1.255 165 S CA -0.217 58.094 58.200 0.185 0.000 1.057 165 S CB 0.218 63.459 63.200 0.067 0.000 0.785 165 S HN 0.400 nan 8.310 nan 0.000 0.500 166 N N 3.309 122.074 118.700 0.108 0.000 2.467 166 N HA 0.003 4.749 4.740 0.010 0.000 0.184 166 N C 1.177 176.719 175.510 0.054 0.000 1.106 166 N CA 0.433 53.534 53.050 0.086 0.000 0.892 166 N CB -0.034 38.488 38.487 0.059 0.000 0.969 166 N HN 0.499 nan 8.380 nan 0.000 0.454 167 S N 0.314 116.011 115.700 -0.006 0.000 2.522 167 S HA 0.083 4.559 4.470 0.010 0.000 0.227 167 S C 1.405 175.802 174.600 -0.337 0.000 0.986 167 S CA 0.062 58.175 58.200 -0.145 0.000 0.929 167 S CB -0.185 62.932 63.200 -0.139 0.000 0.769 167 S HN 0.226 nan 8.310 nan 0.000 0.529 168 F N 2.358 122.177 119.950 -0.218 0.000 2.095 168 F HA -0.180 4.351 4.527 0.007 0.000 0.298 168 F C 2.569 178.234 175.800 -0.224 0.000 1.104 168 F CA 1.169 59.028 58.000 -0.235 0.000 1.232 168 F CB -0.684 38.229 39.000 -0.144 0.000 0.987 168 F HN 0.223 nan 8.300 nan 0.000 0.475 169 A N -0.332 122.516 122.820 0.046 0.000 1.933 169 A HA -0.190 4.135 4.320 0.010 0.000 0.218 169 A C 2.057 179.613 177.584 -0.046 0.000 1.175 169 A CA 1.785 53.824 52.037 0.005 0.000 0.628 169 A CB -0.715 18.298 19.000 0.023 0.000 0.814 169 A HN 0.467 nan 8.150 nan 0.000 0.444 170 E N -0.162 119.979 120.200 -0.098 0.000 2.106 170 E HA -0.056 4.300 4.350 0.010 0.000 0.192 170 E C 2.292 178.759 176.600 -0.222 0.000 0.984 170 E CA 0.882 57.253 56.400 -0.048 0.000 0.806 170 E CB -0.278 29.476 29.700 0.090 0.000 0.750 170 E HN 0.618 nan 8.360 nan 0.000 0.458 171 A N 1.562 123.941 122.820 -0.734 0.000 1.898 171 A HA -0.174 4.152 4.320 0.010 0.000 0.216 171 A C 2.061 179.526 177.584 -0.199 0.000 1.181 171 A CA 1.195 52.663 52.037 -0.947 0.000 0.620 171 A CB -0.345 17.983 19.000 -1.120 0.000 0.819 171 A HN 0.062 nan 8.150 nan 0.000 0.442 172 R N -0.491 119.939 120.500 -0.118 0.000 2.096 172 R HA -0.079 4.267 4.340 0.010 0.000 0.235 172 R C 2.414 178.719 176.300 0.008 0.000 1.127 172 R CA 1.125 57.215 56.100 -0.016 0.000 0.968 172 R CB -0.457 29.841 30.300 -0.004 0.000 0.861 172 R HN 0.515 nan 8.270 nan 0.000 0.440 173 A N 1.246 124.082 122.820 0.025 0.000 1.933 173 A HA -0.060 4.266 4.320 0.010 0.000 0.218 173 A C 2.185 179.829 177.584 0.100 0.000 1.175 173 A CA 1.597 53.672 52.037 0.064 0.000 0.628 173 A CB -0.372 18.681 19.000 0.088 0.000 0.814 173 A HN 0.373 nan 8.150 nan 0.000 0.444 174 A N -1.838 121.087 122.820 0.176 0.000 2.238 174 A HA 0.420 4.746 4.320 0.010 0.000 0.208 174 A C 1.614 179.212 177.584 0.023 0.000 1.177 174 A CA 1.147 53.336 52.037 0.253 0.000 0.804 174 A CB -0.889 18.491 19.000 0.633 0.000 0.823 174 A HN 1.888 nan 8.150 nan 0.000 0.482 175 G N -2.042 106.714 108.800 -0.073 0.000 2.131 175 G HA2 -0.198 3.768 3.960 0.010 0.000 0.201 175 G HA3 -0.198 3.768 3.960 0.010 0.000 0.201 175 G C -0.246 174.376 174.900 -0.463 0.000 1.000 175 G CA -0.064 44.874 45.100 -0.271 0.000 0.680 175 G HN 0.339 nan 8.290 nan 0.000 0.514 176 F N 1.873 121.797 119.950 -0.043 0.000 2.449 176 F HA 0.710 5.241 4.527 0.007 0.000 0.342 176 F C 0.650 176.405 175.800 -0.076 0.000 1.127 176 F CA -0.221 57.739 58.000 -0.067 0.000 0.975 176 F CB 2.223 41.152 39.000 -0.118 0.000 1.146 176 F HN 0.369 nan 8.300 nan 0.000 0.444 177 S N 0.991 116.750 115.700 0.098 0.000 2.661 177 S HA 0.506 4.982 4.470 0.010 0.000 0.285 177 S C 0.281 174.917 174.600 0.059 0.000 1.138 177 S CA -0.822 57.414 58.200 0.060 0.000 0.855 177 S CB 1.926 65.139 63.200 0.021 0.000 1.136 177 S HN 0.462 nan 8.310 nan 0.000 0.484 178 E N 0.925 121.154 120.200 0.048 0.000 2.150 178 E HA -0.034 4.322 4.350 0.010 0.000 0.193 178 E C 1.608 178.221 176.600 0.021 0.000 0.985 178 E CA 1.390 57.812 56.400 0.036 0.000 0.814 178 E CB -0.167 29.545 29.700 0.019 0.000 0.752 178 E HN 0.750 nan 8.360 nan 0.000 0.466 179 E N 0.430 120.638 120.200 0.013 0.000 2.058 179 E HA -0.188 4.168 4.350 0.010 0.000 0.194 179 E C 1.661 178.266 176.600 0.009 0.000 0.997 179 E CA 0.957 57.360 56.400 0.006 0.000 0.801 179 E CB -0.166 29.535 29.700 0.000 0.000 0.746 179 E HN 0.241 nan 8.360 nan 0.000 0.450 180 N N -0.647 118.060 118.700 0.012 0.000 2.398 180 N HA -0.040 4.705 4.740 0.010 0.000 0.188 180 N C 0.486 176.011 175.510 0.024 0.000 1.122 180 N CA 0.505 53.562 53.050 0.012 0.000 0.866 180 N CB 0.513 39.000 38.487 0.001 0.000 0.970 180 N HN 0.194 nan 8.380 nan 0.000 0.462 181 G N 1.031 109.849 108.800 0.030 0.000 2.176 181 G HA2 -0.264 3.702 3.960 0.010 0.000 0.252 181 G HA3 -0.264 3.702 3.960 0.010 0.000 0.252 181 G C 0.528 175.458 174.900 0.048 0.000 1.024 181 G CA 0.888 46.009 45.100 0.033 0.000 0.755 181 G HN 0.490 nan 8.290 nan 0.000 0.507 182 T N -3.063 111.540 114.554 0.081 0.000 3.129 182 T HA 0.625 4.981 4.350 0.010 0.000 0.267 182 T C 0.103 174.883 174.700 0.133 0.000 1.018 182 T CA 0.390 62.576 62.100 0.144 0.000 0.903 182 T CB 0.862 69.885 68.868 0.260 0.000 1.067 182 T HN 1.139 nan 8.240 nan 0.000 0.549 183 L N 0.556 121.822 121.223 0.072 0.000 2.493 183 L HA 0.847 5.193 4.340 0.010 0.000 0.265 183 L C -0.476 176.432 176.870 0.062 0.000 0.954 183 L CA -0.173 54.682 54.840 0.025 0.000 0.844 183 L CB 1.690 43.784 42.059 0.059 0.000 1.302 183 L HN 0.310 nan 8.230 nan 0.000 0.405 184 G N 2.331 111.162 108.800 0.052 0.000 2.554 184 G HA2 0.305 4.271 3.960 0.010 0.000 0.306 184 G HA3 0.305 4.271 3.960 0.010 0.000 0.306 184 G C -1.815 173.156 174.900 0.117 0.000 1.320 184 G CA -0.474 44.695 45.100 0.116 0.000 0.800 184 G HN 0.734 nan 8.290 nan 0.000 0.481 185 D N -0.358 120.108 120.400 0.110 0.000 2.414 185 D HA 0.243 4.888 4.640 0.010 0.000 0.242 185 D C 2.112 178.349 176.300 -0.105 0.000 1.129 185 D CA 0.307 54.348 54.000 0.069 0.000 0.885 185 D CB 0.912 41.761 40.800 0.082 0.000 1.198 185 D HN 0.529 nan 8.370 nan 0.000 0.437 186 M N 1.741 121.165 119.600 -0.293 0.000 2.117 186 M HA -0.047 4.439 4.480 0.010 0.000 0.262 186 M C 1.172 177.153 176.300 -0.531 0.000 1.065 186 M CA 1.076 56.070 55.300 -0.509 0.000 1.114 186 M CB -0.346 31.801 32.600 -0.755 0.000 1.361 186 M HN 0.525 nan 8.290 nan 0.000 0.408 187 W N 1.166 122.361 121.300 -0.175 0.000 2.381 187 W HA -0.056 4.608 4.660 0.007 0.000 0.301 187 W C 2.668 179.072 176.519 -0.192 0.000 1.205 187 W CA 0.868 57.992 57.345 -0.368 0.000 1.285 187 W CB -0.448 28.683 29.460 -0.549 0.000 1.133 187 W HN 0.342 nan 8.180 nan 0.000 0.521 188 E N 0.378 120.637 120.200 0.098 0.000 2.106 188 E HA -0.153 4.203 4.350 0.010 0.000 0.192 188 E C 1.768 178.396 176.600 0.048 0.000 0.984 188 E CA 1.743 58.202 56.400 0.098 0.000 0.806 188 E CB -0.311 29.438 29.700 0.081 0.000 0.750 188 E HN 0.149 nan 8.360 nan 0.000 0.458 189 T N 1.385 115.928 114.554 -0.018 0.000 2.777 189 T HA -0.036 4.320 4.350 0.010 0.000 0.266 189 T C 2.085 176.768 174.700 -0.027 0.000 1.040 189 T CA 1.141 63.214 62.100 -0.044 0.000 1.141 189 T CB -0.126 68.680 68.868 -0.103 0.000 0.868 189 T HN 0.160 nan 8.240 nan 0.000 0.444 190 I N 1.962 122.519 120.570 -0.021 0.000 2.179 190 I HA -0.203 3.973 4.170 0.010 0.000 0.242 190 I C 2.788 178.972 176.117 0.111 0.000 1.088 190 I CA 1.489 62.815 61.300 0.044 0.000 1.357 190 I CB -0.473 37.589 38.000 0.103 0.000 1.051 190 I HN 0.318 nan 8.210 nan 0.000 0.409 191 S N 0.466 116.268 115.700 0.170 0.000 2.419 191 S HA -0.079 4.397 4.470 0.010 0.000 0.233 191 S C 1.868 176.526 174.600 0.096 0.000 1.016 191 S CA 1.034 59.339 58.200 0.175 0.000 0.974 191 S CB -0.743 62.602 63.200 0.242 0.000 0.786 191 S HN 0.510 nan 8.310 nan 0.000 0.492 192 G N 0.277 109.115 108.800 0.064 0.000 3.126 192 G HA2 0.370 4.336 3.960 0.010 0.000 0.224 192 G HA3 0.370 4.336 3.960 0.010 0.000 0.224 192 G C 0.082 174.987 174.900 0.008 0.000 1.142 192 G CA -0.342 44.778 45.100 0.034 0.000 0.759 192 G HN 0.457 nan 8.290 nan 0.000 0.550 193 S N 0.674 116.374 115.700 -0.000 0.000 2.554 193 S HA 0.282 4.757 4.470 0.010 0.000 0.278 193 S C 0.316 174.896 174.600 -0.033 0.000 1.242 193 S CA -0.613 57.566 58.200 -0.036 0.000 1.051 193 S CB 1.765 64.928 63.200 -0.061 0.000 0.986 193 S HN 0.202 nan 8.310 nan 0.000 0.502 194 D N 0.516 120.880 120.400 -0.061 0.000 2.277 194 D HA 0.091 4.737 4.640 0.010 0.000 0.209 194 D C -0.001 176.254 176.300 -0.075 0.000 0.970 194 D CA 0.500 54.469 54.000 -0.051 0.000 0.874 194 D CB 0.217 40.987 40.800 -0.050 0.000 0.982 194 D HN 0.213 nan 8.370 nan 0.000 0.504 195 L N 1.358 122.497 121.223 -0.140 0.000 2.372 195 L HA 0.332 4.678 4.340 0.010 0.000 0.274 195 L C -1.307 175.433 176.870 -0.215 0.000 0.988 195 L CA -0.746 53.977 54.840 -0.195 0.000 0.833 195 L CB 2.105 43.974 42.059 -0.317 0.000 1.236 195 L HN -0.360 nan 8.230 nan 0.000 0.410 196 V N 6.649 126.467 119.914 -0.161 0.000 2.328 196 V HA 0.395 4.521 4.120 0.010 0.000 0.278 196 V C 0.011 176.001 176.094 -0.173 0.000 1.021 196 V CA -0.480 61.739 62.300 -0.134 0.000 0.838 196 V CB 1.345 33.153 31.823 -0.025 0.000 0.999 196 V HN 0.578 nan 8.190 nan 0.000 0.447 197 L N 5.950 127.027 121.223 -0.244 0.000 2.259 197 L HA 0.389 4.735 4.340 0.010 0.000 0.288 197 L C -0.148 176.672 176.870 -0.083 0.000 1.051 197 L CA -0.603 54.097 54.840 -0.233 0.000 0.824 197 L CB 1.122 42.962 42.059 -0.364 0.000 1.206 197 L HN 0.471 nan 8.230 nan 0.000 0.429 198 L N 6.174 127.403 121.223 0.010 0.000 2.395 198 L HA 0.195 4.541 4.340 0.010 0.000 0.268 198 L C 0.125 177.016 176.870 0.034 0.000 1.223 198 L CA 0.528 55.386 54.840 0.030 0.000 1.093 198 L CB -0.166 41.954 42.059 0.102 0.000 1.349 198 L HN 0.525 nan 8.230 nan 0.000 0.427 199 L N 6.282 127.498 121.223 -0.012 0.000 3.048 199 L HA 0.347 4.692 4.340 0.010 0.000 0.234 199 L C 0.156 176.998 176.870 -0.047 0.000 1.318 199 L CA -0.151 54.678 54.840 -0.018 0.000 1.109 199 L CB -0.522 41.516 42.059 -0.035 0.000 1.480 199 L HN 0.531 nan 8.230 nan 0.000 0.495 200 I N -4.350 116.196 120.570 -0.040 0.000 2.982 200 I HA 0.543 4.719 4.170 0.010 0.000 0.312 200 I C 0.603 176.690 176.117 -0.050 0.000 1.041 200 I CA -0.762 60.509 61.300 -0.049 0.000 1.053 200 I CB 1.747 39.713 38.000 -0.057 0.000 1.248 200 I HN -0.068 nan 8.210 nan 0.000 0.471 201 S N 1.478 117.150 115.700 -0.047 0.000 2.558 201 S HA -0.039 4.437 4.470 0.010 0.000 0.291 201 S C 0.887 175.399 174.600 -0.147 0.000 1.306 201 S CA -0.003 58.152 58.200 -0.075 0.000 1.056 201 S CB 0.066 63.256 63.200 -0.016 0.000 0.836 201 S HN 0.784 nan 8.310 nan 0.000 0.504 202 D N 2.752 122.977 120.400 -0.292 0.000 2.123 202 D HA -0.123 4.523 4.640 0.010 0.000 0.196 202 D C 2.151 178.151 176.300 -0.501 0.000 0.992 202 D CA 1.841 55.490 54.000 -0.585 0.000 0.833 202 D CB -0.454 39.563 40.800 -1.304 0.000 0.954 202 D HN 0.738 nan 8.370 nan 0.000 0.455 203 S N 1.169 116.653 115.700 -0.360 0.000 2.383 203 S HA -0.065 4.411 4.470 0.010 0.000 0.227 203 S C 2.244 176.788 174.600 -0.093 0.000 1.026 203 S CA 1.070 59.168 58.200 -0.170 0.000 0.981 203 S CB -0.262 62.858 63.200 -0.134 0.000 0.818 203 S HN 0.266 nan 8.310 nan 0.000 0.472 204 A N 1.775 124.557 122.820 -0.062 0.000 1.933 204 A HA -0.118 4.207 4.320 0.010 0.000 0.218 204 A C 2.352 179.931 177.584 -0.008 0.000 1.175 204 A CA 1.483 53.513 52.037 -0.012 0.000 0.628 204 A CB -0.772 18.231 19.000 0.005 0.000 0.814 204 A HN 0.644 nan 8.150 nan 0.000 0.444 205 Q N -0.611 119.176 119.800 -0.020 0.000 2.050 205 Q HA -0.110 4.236 4.340 0.010 0.000 0.202 205 Q C 2.454 178.504 176.000 0.082 0.000 0.980 205 Q CA 1.412 57.237 55.803 0.036 0.000 0.840 205 Q CB -0.414 28.352 28.738 0.047 0.000 0.898 205 Q HN 0.676 nan 8.270 nan 0.000 0.424 206 A N 1.347 124.162 122.820 -0.009 0.000 1.940 206 A HA -0.205 4.121 4.320 0.010 0.000 0.219 206 A C 1.410 178.997 177.584 0.005 0.000 1.176 206 A CA 1.850 53.771 52.037 -0.192 0.000 0.631 206 A CB -0.276 18.341 19.000 -0.638 0.000 0.814 206 A HN 0.217 nan 8.150 nan 0.000 0.446 207 D N -0.852 119.532 120.400 -0.027 0.000 2.339 207 D HA 0.058 4.704 4.640 0.010 0.000 0.217 207 D C 0.492 176.749 176.300 -0.071 0.000 1.050 207 D CA 0.327 54.311 54.000 -0.026 0.000 0.856 207 D CB 0.034 40.820 40.800 -0.024 0.000 0.922 207 D HN 0.486 nan 8.370 nan 0.000 0.518 208 N N -0.317 118.348 118.700 -0.058 0.000 2.167 208 N HA -0.027 4.719 4.740 0.010 0.000 0.234 208 N C 1.020 176.442 175.510 -0.148 0.000 1.312 208 N CA -0.032 52.970 53.050 -0.080 0.000 0.861 208 N CB 0.592 39.127 38.487 0.080 0.000 1.217 208 N HN 0.240 nan 8.380 nan 0.000 0.504 209 Y N 1.313 121.480 120.300 -0.221 0.000 2.274 209 Y HA 0.030 4.585 4.550 0.009 0.000 0.290 209 Y C 1.848 177.286 175.900 -0.769 0.000 1.145 209 Y CA 1.005 58.761 58.100 -0.574 0.000 1.203 209 Y CB -0.563 37.461 38.460 -0.728 0.000 0.984 209 Y HN -0.083 nan 8.280 nan 0.000 0.533 210 E N 0.946 120.613 120.200 -0.889 0.000 2.085 210 E HA -0.210 4.145 4.350 0.010 0.000 0.194 210 E C 2.098 178.605 176.600 -0.155 0.000 0.994 210 E CA 1.595 57.737 56.400 -0.429 0.000 0.801 210 E CB -0.163 29.288 29.700 -0.415 0.000 0.743 210 E HN 0.546 nan 8.360 nan 0.000 0.453 211 K N 0.583 120.883 120.400 -0.166 0.000 2.097 211 K HA -0.106 4.220 4.320 0.010 0.000 0.205 211 K C 2.006 178.749 176.600 0.240 0.000 1.050 211 K CA 0.731 56.962 56.287 -0.094 0.000 0.938 211 K CB 0.162 32.405 32.500 -0.429 0.000 0.718 211 K HN -0.043 nan 8.250 nan 0.000 0.442 212 V N 1.042 121.143 119.914 0.312 0.000 2.295 212 V HA -0.236 3.890 4.120 0.010 0.000 0.246 212 V C 2.125 178.518 176.094 0.499 0.000 1.049 212 V CA 1.581 64.155 62.300 0.457 0.000 1.024 212 V CB -0.575 31.412 31.823 0.274 0.000 0.648 212 V HN 0.223 nan 8.190 nan 0.000 0.447 213 F N 1.611 121.719 119.950 0.264 0.000 2.095 213 F HA -0.178 4.354 4.527 0.009 0.000 0.298 213 F C 2.888 178.780 175.800 0.153 0.000 1.104 213 F CA 1.526 59.654 58.000 0.214 0.000 1.232 213 F CB -1.694 37.431 39.000 0.208 0.000 0.987 213 F HN 0.356 nan 8.300 nan 0.000 0.475 214 S N -0.921 114.961 115.700 0.304 0.000 2.442 214 S HA -0.224 4.252 4.470 0.010 0.000 0.236 214 S C 1.518 176.104 174.600 -0.024 0.000 1.007 214 S CA 1.493 59.745 58.200 0.086 0.000 0.965 214 S CB -0.966 62.210 63.200 -0.040 0.000 0.773 214 S HN 0.512 nan 8.310 nan 0.000 0.504 215 H N 0.177 119.347 119.070 0.168 0.000 2.553 215 H HA 0.391 4.952 4.556 0.008 0.000 0.265 215 H C 0.403 175.821 175.328 0.150 0.000 0.964 215 H CA 0.158 56.305 56.048 0.166 0.000 1.156 215 H CB 0.045 29.960 29.762 0.255 0.000 1.411 215 H HN 0.325 nan 8.280 nan 0.000 0.558 216 M N 1.386 121.133 119.600 0.244 0.000 2.228 216 M HA 0.091 4.577 4.480 0.010 0.000 0.351 216 M C 0.318 176.680 176.300 0.104 0.000 1.233 216 M CA 0.304 55.706 55.300 0.171 0.000 1.129 216 M CB 0.577 33.276 32.600 0.165 0.000 1.604 216 M HN 0.109 nan 8.290 nan 0.000 0.457 217 K N 2.945 123.393 120.400 0.079 0.000 2.168 217 K HA 0.330 4.655 4.320 0.010 0.000 0.258 217 K C -2.280 174.344 176.600 0.040 0.000 1.010 217 K CA -1.425 54.893 56.287 0.051 0.000 0.929 217 K CB 0.005 32.530 32.500 0.042 0.000 0.998 217 K HN 0.322 nan 8.250 nan 0.000 0.479 218 P HA -0.008 nan 4.420 nan 0.000 0.268 218 P C -0.444 176.869 177.300 0.021 0.000 1.205 218 P CA 0.263 63.377 63.100 0.023 0.000 0.771 218 P CB 0.349 32.060 31.700 0.018 0.000 0.858 219 N N 0.096 118.807 118.700 0.018 0.000 2.725 219 N HA -0.169 4.577 4.740 0.010 0.000 0.249 219 N C -0.522 175.001 175.510 0.021 0.000 1.103 219 N CA 1.088 54.150 53.050 0.019 0.000 0.707 219 N CB -1.366 37.133 38.487 0.020 0.000 1.043 219 N HN 0.445 nan 8.380 nan 0.000 0.553 220 S N -0.975 114.738 115.700 0.021 0.000 2.738 220 S HA 0.803 5.279 4.470 0.010 0.000 0.284 220 S C 0.331 174.940 174.600 0.015 0.000 1.146 220 S CA -0.893 57.318 58.200 0.019 0.000 0.997 220 S CB 1.847 65.062 63.200 0.025 0.000 1.081 220 S HN 0.226 nan 8.310 nan 0.000 0.553 221 I N 1.021 121.595 120.570 0.006 0.000 2.436 221 I HA 0.378 4.554 4.170 0.010 0.000 0.289 221 I C -1.225 174.889 176.117 -0.004 0.000 1.010 221 I CA -0.865 60.438 61.300 0.005 0.000 1.098 221 I CB 1.838 39.849 38.000 0.018 0.000 1.266 221 I HN 0.478 nan 8.210 nan 0.000 0.434 222 L N 6.015 127.242 121.223 0.008 0.000 2.275 222 L HA 0.769 5.115 4.340 0.010 0.000 0.288 222 L C 0.079 176.969 176.870 0.033 0.000 1.046 222 L CA 0.170 55.030 54.840 0.033 0.000 0.805 222 L CB 1.184 43.293 42.059 0.084 0.000 1.193 222 L HN 0.637 nan 8.230 nan 0.000 0.426 223 G N 6.215 115.034 108.800 0.032 0.000 2.470 223 G HA2 0.624 4.590 3.960 0.010 0.000 0.320 223 G HA3 0.624 4.590 3.960 0.010 0.000 0.320 223 G C -1.289 173.771 174.900 0.266 0.000 1.245 223 G CA -0.551 44.650 45.100 0.168 0.000 0.935 223 G HN 0.616 nan 8.290 nan 0.000 0.476 224 L N 1.043 122.474 121.223 0.345 0.000 2.319 224 L HA 0.499 4.845 4.340 0.010 0.000 0.267 224 L C 0.761 177.809 176.870 0.296 0.000 1.011 224 L CA -0.881 54.130 54.840 0.285 0.000 0.818 224 L CB 2.424 44.599 42.059 0.195 0.000 1.316 224 L HN 0.475 nan 8.230 nan 0.000 0.432 225 S N -1.160 114.677 115.700 0.228 0.000 2.602 225 S HA 0.202 4.678 4.470 0.010 0.000 0.240 225 S C -0.755 173.932 174.600 0.144 0.000 0.992 225 S CA -0.110 58.154 58.200 0.106 0.000 0.971 225 S CB -0.325 62.928 63.200 0.089 0.000 0.855 225 S HN 0.576 nan 8.310 nan 0.000 0.481 226 H N -1.110 118.000 119.070 0.067 0.000 3.112 226 H HA 0.439 5.001 4.556 0.009 0.000 0.347 226 H C 0.398 175.823 175.328 0.161 0.000 1.188 226 H CA -0.411 55.698 56.048 0.100 0.000 1.240 226 H CB 0.727 30.547 29.762 0.097 0.000 1.920 226 H HN -0.011 nan 8.280 nan 0.000 0.535 227 G N 2.395 111.221 108.800 0.044 0.000 3.088 227 G HA2 -0.103 3.863 3.960 0.010 0.000 0.212 227 G HA3 -0.103 3.863 3.960 0.010 0.000 0.212 227 G C 1.081 175.954 174.900 -0.045 0.000 1.173 227 G CA 0.122 45.261 45.100 0.065 0.000 0.779 227 G HN 0.518 nan 8.290 nan 0.000 0.540 228 F N 1.060 120.650 119.950 -0.601 0.000 2.087 228 F HA -0.204 4.328 4.527 0.010 0.000 0.299 228 F C 2.227 177.831 175.800 -0.327 0.000 1.100 228 F CA 1.521 59.180 58.000 -0.568 0.000 1.226 228 F CB -0.073 38.655 39.000 -0.453 0.000 0.983 228 F HN 0.192 nan 8.300 nan 0.000 0.479 229 L N -0.021 121.310 121.223 0.180 0.000 2.079 229 L HA -0.179 4.167 4.340 0.010 0.000 0.210 229 L C 2.177 179.002 176.870 -0.074 0.000 1.081 229 L CA 1.673 56.586 54.840 0.122 0.000 0.752 229 L CB -1.189 40.999 42.059 0.215 0.000 0.896 229 L HN 0.360 nan 8.230 nan 0.000 0.433 230 L N -0.377 120.842 121.223 -0.005 0.000 2.046 230 L HA 0.015 4.360 4.340 0.010 0.000 0.208 230 L C 2.362 179.111 176.870 -0.201 0.000 1.077 230 L CA 2.062 56.876 54.840 -0.044 0.000 0.747 230 L CB -1.446 40.664 42.059 0.084 0.000 0.896 230 L HN 0.279 nan 8.230 nan 0.000 0.432 231 G N -1.865 106.652 108.800 -0.473 0.000 2.440 231 G HA2 -0.393 3.573 3.960 0.010 0.000 0.218 231 G HA3 -0.393 3.573 3.960 0.010 0.000 0.218 231 G C 1.560 176.160 174.900 -0.500 0.000 1.154 231 G CA 1.127 45.768 45.100 -0.765 0.000 0.767 231 G HN 0.626 nan 8.290 nan 0.000 0.552 232 H N 0.397 119.129 119.070 -0.565 0.000 2.326 232 H HA 0.131 4.692 4.556 0.010 0.000 0.301 232 H C 2.534 177.677 175.328 -0.309 0.000 1.081 232 H CA 1.280 57.089 56.048 -0.398 0.000 1.334 232 H CB -0.270 29.322 29.762 -0.283 0.000 1.385 232 H HN 0.260 nan 8.280 nan 0.000 0.504 233 L N 0.052 121.035 121.223 -0.401 0.000 2.083 233 L HA -0.220 4.126 4.340 0.010 0.000 0.209 233 L C 2.558 179.238 176.870 -0.316 0.000 1.083 233 L CA 1.561 56.132 54.840 -0.449 0.000 0.752 233 L CB -0.471 41.286 42.059 -0.503 0.000 0.899 233 L HN 0.447 nan 8.230 nan 0.000 0.433 234 Q N -0.418 119.235 119.800 -0.245 0.000 2.124 234 Q HA -0.197 4.149 4.340 0.010 0.000 0.202 234 Q C 2.363 178.262 176.000 -0.169 0.000 0.977 234 Q CA 1.851 57.562 55.803 -0.153 0.000 0.850 234 Q CB -0.179 28.506 28.738 -0.088 0.000 0.901 234 Q HN 0.600 nan 8.270 nan 0.000 0.429 235 S N -0.029 115.525 115.700 -0.243 0.000 2.474 235 S HA -0.034 4.442 4.470 0.010 0.000 0.235 235 S C 1.542 176.018 174.600 -0.206 0.000 0.997 235 S CA 0.627 58.697 58.200 -0.216 0.000 0.949 235 S CB -0.046 63.005 63.200 -0.249 0.000 0.766 235 S HN 0.322 nan 8.310 nan 0.000 0.517 236 L N 0.487 121.563 121.223 -0.245 0.000 2.693 236 L HA 0.418 4.764 4.340 0.010 0.000 0.235 236 L C 1.582 178.386 176.870 -0.109 0.000 1.127 236 L CA 0.149 54.884 54.840 -0.174 0.000 0.914 236 L CB -0.288 41.651 42.059 -0.200 0.000 1.193 236 L HN 0.489 nan 8.230 nan 0.000 0.502 237 G N 0.674 109.410 108.800 -0.106 0.000 2.198 237 G HA2 -0.272 3.694 3.960 0.010 0.000 0.260 237 G HA3 -0.272 3.694 3.960 0.010 0.000 0.260 237 G C 0.107 174.975 174.900 -0.054 0.000 1.025 237 G CA 0.307 45.368 45.100 -0.065 0.000 0.769 237 G HN 0.476 nan 8.290 nan 0.000 0.507 238 Q N -0.998 118.750 119.800 -0.087 0.000 2.385 238 Q HA 0.740 5.086 4.340 0.010 0.000 0.262 238 Q C -0.600 175.345 176.000 -0.092 0.000 1.050 238 Q CA -0.929 54.831 55.803 -0.071 0.000 0.903 238 Q CB 1.642 30.337 28.738 -0.072 0.000 1.325 238 Q HN 0.207 nan 8.270 nan 0.000 0.485 239 D N -1.190 119.171 120.400 -0.066 0.000 2.664 239 D HA 0.373 5.019 4.640 0.010 0.000 0.292 239 D C -1.329 174.920 176.300 -0.085 0.000 1.214 239 D CA -0.631 53.350 54.000 -0.031 0.000 0.932 239 D CB 1.072 41.943 40.800 0.118 0.000 1.420 239 D HN 0.205 nan 8.370 nan 0.000 0.471 240 F N 0.522 120.478 119.950 0.009 0.000 2.440 240 F HA 0.327 4.860 4.527 0.009 0.000 0.323 240 F C -1.346 174.335 175.800 -0.198 0.000 1.192 240 F CA -0.942 56.950 58.000 -0.181 0.000 1.252 240 F CB -0.123 38.781 39.000 -0.161 0.000 1.214 240 F HN 0.051 nan 8.300 nan 0.000 0.578 241 P HA 0.042 nan 4.420 nan 0.000 0.270 241 P C -0.299 176.982 177.300 -0.031 0.000 1.223 241 P CA -0.231 62.809 63.100 -0.099 0.000 0.785 241 P CB 0.518 32.118 31.700 -0.165 0.000 0.923 242 K N 2.171 122.568 120.400 -0.006 0.000 2.500 242 K HA 0.085 4.411 4.320 0.010 0.000 0.206 242 K C 0.513 177.111 176.600 -0.004 0.000 1.034 242 K CA 0.280 56.566 56.287 -0.000 0.000 1.179 242 K CB -0.459 32.045 32.500 0.007 0.000 0.884 242 K HN 0.500 nan 8.250 nan 0.000 0.493 243 N N 0.391 119.086 118.700 -0.009 0.000 2.171 243 N HA 0.040 4.786 4.740 0.010 0.000 0.212 243 N C 0.532 176.040 175.510 -0.003 0.000 1.184 243 N CA -0.252 52.797 53.050 -0.002 0.000 0.888 243 N CB 0.295 38.785 38.487 0.006 0.000 1.038 243 N HN 0.209 nan 8.380 nan 0.000 0.517 244 I N -3.199 117.361 120.570 -0.016 0.000 3.042 244 I HA 0.626 4.802 4.170 0.010 0.000 0.310 244 I C -0.820 175.281 176.117 -0.026 0.000 1.117 244 I CA -1.006 60.284 61.300 -0.016 0.000 1.003 244 I CB 2.211 40.197 38.000 -0.024 0.000 1.228 244 I HN -0.297 nan 8.210 nan 0.000 0.443 245 S N 1.895 117.584 115.700 -0.018 0.000 2.616 245 S HA 0.706 5.181 4.470 0.010 0.000 0.277 245 S C -0.470 174.096 174.600 -0.057 0.000 1.234 245 S CA -0.559 57.627 58.200 -0.023 0.000 1.028 245 S CB 1.797 65.005 63.200 0.013 0.000 0.988 245 S HN 0.438 nan 8.310 nan 0.000 0.522 246 V N 4.201 124.059 119.914 -0.094 0.000 2.524 246 V HA 0.548 4.674 4.120 0.010 0.000 0.297 246 V C -0.263 175.776 176.094 -0.092 0.000 1.035 246 V CA -0.605 61.584 62.300 -0.184 0.000 0.867 246 V CB 0.969 32.493 31.823 -0.499 0.000 1.004 246 V HN 0.844 nan 8.190 nan 0.000 0.426 247 I N 1.728 122.295 120.570 -0.006 0.000 3.239 247 I HA 1.094 5.270 4.170 0.010 0.000 0.314 247 I C -0.473 175.724 176.117 0.134 0.000 1.126 247 I CA -1.099 60.249 61.300 0.080 0.000 0.973 247 I CB 2.573 40.698 38.000 0.208 0.000 1.252 247 I HN 0.627 nan 8.210 nan 0.000 0.463 248 A N 2.249 125.134 122.820 0.109 0.000 2.488 248 A HA 0.764 5.090 4.320 0.010 0.000 0.298 248 A C -1.566 175.937 177.584 -0.136 0.000 1.044 248 A CA -0.541 51.526 52.037 0.050 0.000 0.693 248 A CB 1.970 20.970 19.000 -0.000 0.000 1.272 248 A HN 0.553 nan 8.150 nan 0.000 0.402 249 V N 1.393 120.996 119.914 -0.518 0.000 2.447 249 V HA 0.334 4.460 4.120 0.010 0.000 0.292 249 V C -0.826 174.916 176.094 -0.587 0.000 1.021 249 V CA -0.471 61.362 62.300 -0.778 0.000 0.850 249 V CB 1.165 31.988 31.823 -1.666 0.000 1.005 249 V HN 1.005 nan 8.190 nan 0.000 0.426 250 C N 6.976 126.063 119.300 -0.354 0.000 2.294 250 C HA 0.440 4.906 4.460 0.010 0.000 0.319 250 C C -2.438 172.420 174.990 -0.220 0.000 1.164 250 C CA -1.750 57.134 59.018 -0.224 0.000 1.497 250 C CB 0.570 28.242 27.740 -0.114 0.000 2.061 250 C HN 0.569 nan 8.230 nan 0.000 0.438 251 P HA 0.065 nan 4.420 nan 0.000 0.267 251 P C -0.003 177.231 177.300 -0.110 0.000 1.209 251 P CA 0.277 63.281 63.100 -0.159 0.000 0.763 251 P CB 0.478 32.096 31.700 -0.136 0.000 0.816 252 K N 3.220 123.573 120.400 -0.077 0.000 2.502 252 K HA 0.477 4.802 4.320 0.010 0.000 0.244 252 K C 0.563 177.140 176.600 -0.039 0.000 1.249 252 K CA 0.033 56.303 56.287 -0.028 0.000 1.193 252 K CB -0.279 32.250 32.500 0.049 0.000 1.674 252 K HN 0.702 nan 8.250 nan 0.000 0.302 253 G N 0.813 109.572 108.800 -0.068 0.000 2.387 253 G HA2 0.232 4.198 3.960 0.010 0.000 0.294 253 G HA3 0.232 4.198 3.960 0.010 0.000 0.294 253 G C -0.691 174.138 174.900 -0.118 0.000 1.509 253 G CA -1.138 43.919 45.100 -0.072 0.000 0.806 253 G HN 0.303 nan 8.290 nan 0.000 0.546 254 M N 1.154 120.654 119.600 -0.167 0.000 2.243 254 M HA 0.568 5.053 4.480 0.010 0.000 0.341 254 M C 1.460 177.639 176.300 -0.202 0.000 1.130 254 M CA 0.606 55.764 55.300 -0.237 0.000 1.162 254 M CB 0.867 33.227 32.600 -0.399 0.000 1.497 254 M HN 0.805 nan 8.290 nan 0.000 0.456 255 G N 1.737 110.421 108.800 -0.195 0.000 2.529 255 G HA2 -0.142 3.824 3.960 0.010 0.000 0.219 255 G HA3 -0.142 3.824 3.960 0.010 0.000 0.219 255 G C -0.979 173.852 174.900 -0.115 0.000 1.177 255 G CA 0.894 45.900 45.100 -0.156 0.000 0.773 255 G HN 0.710 nan 8.290 nan 0.000 0.573 256 P HA -0.118 nan 4.420 nan 0.000 0.217 256 P C 2.347 179.751 177.300 0.173 0.000 1.148 256 P CA 2.108 65.261 63.100 0.088 0.000 0.828 256 P CB -0.135 31.584 31.700 0.033 0.000 0.783 257 S N -1.813 113.921 115.700 0.057 0.000 2.414 257 S HA -0.070 4.406 4.470 0.010 0.000 0.227 257 S C 1.944 176.567 174.600 0.039 0.000 1.022 257 S CA 0.879 59.161 58.200 0.138 0.000 0.958 257 S CB -1.538 61.745 63.200 0.140 0.000 0.797 257 S HN -0.059 nan 8.310 nan 0.000 0.493 258 V N 2.190 122.100 119.914 -0.006 0.000 2.343 258 V HA -0.119 4.007 4.120 0.010 0.000 0.247 258 V C 2.979 179.081 176.094 0.012 0.000 1.051 258 V CA 2.203 64.499 62.300 -0.007 0.000 1.036 258 V CB -0.825 30.970 31.823 -0.046 0.000 0.654 258 V HN 0.468 nan 8.190 nan 0.000 0.451 259 R N 0.633 121.120 120.500 -0.022 0.000 2.057 259 R HA -0.111 4.235 4.340 0.010 0.000 0.229 259 R C 2.308 178.575 176.300 -0.055 0.000 1.136 259 R CA 1.677 57.759 56.100 -0.029 0.000 0.952 259 R CB -0.691 29.590 30.300 -0.033 0.000 0.848 259 R HN 0.330 nan 8.270 nan 0.000 0.430 260 R N 0.428 120.791 120.500 -0.228 0.000 2.080 260 R HA -0.030 4.316 4.340 0.010 0.000 0.236 260 R C 2.209 178.422 176.300 -0.146 0.000 1.137 260 R CA 1.953 57.807 56.100 -0.409 0.000 0.943 260 R CB -0.960 28.901 30.300 -0.731 0.000 0.846 260 R HN 0.380 nan 8.270 nan 0.000 0.431 261 L N -0.791 120.407 121.223 -0.042 0.000 2.083 261 L HA -0.184 4.162 4.340 0.010 0.000 0.209 261 L C 2.222 179.119 176.870 0.045 0.000 1.083 261 L CA 1.506 56.351 54.840 0.008 0.000 0.752 261 L CB -0.561 41.519 42.059 0.036 0.000 0.899 261 L HN 0.274 nan 8.230 nan 0.000 0.433 262 Y N -0.041 120.244 120.300 -0.025 0.000 2.181 262 Y HA -0.246 4.310 4.550 0.010 0.000 0.288 262 Y C 2.342 178.249 175.900 0.012 0.000 1.146 262 Y CA 1.682 59.792 58.100 0.017 0.000 1.164 262 Y CB -0.209 38.271 38.460 0.032 0.000 0.982 262 Y HN -0.146 nan 8.280 nan 0.000 0.515 263 V N 0.638 120.642 119.914 0.149 0.000 2.358 263 V HA -0.329 3.796 4.120 0.010 0.000 0.246 263 V C 2.167 178.240 176.094 -0.035 0.000 1.047 263 V CA 2.328 64.664 62.300 0.061 0.000 1.035 263 V CB -0.695 31.154 31.823 0.043 0.000 0.658 263 V HN 0.457 nan 8.190 nan 0.000 0.452 264 Q N -0.041 119.731 119.800 -0.046 0.000 2.291 264 Q HA -0.088 4.258 4.340 0.010 0.000 0.205 264 Q C 2.057 178.020 176.000 -0.061 0.000 0.970 264 Q CA 1.335 57.109 55.803 -0.047 0.000 0.876 264 Q CB -0.292 28.421 28.738 -0.041 0.000 0.935 264 Q HN 0.703 nan 8.270 nan 0.000 0.455 265 G N 0.086 108.829 108.800 -0.096 0.000 3.189 265 G HA2 -0.031 3.935 3.960 0.010 0.000 0.225 265 G HA3 -0.031 3.935 3.960 0.010 0.000 0.225 265 G C 0.928 175.731 174.900 -0.160 0.000 1.159 265 G CA -0.287 44.743 45.100 -0.116 0.000 0.763 265 G HN 0.126 nan 8.290 nan 0.000 0.549 266 K N 0.400 120.699 120.400 -0.168 0.000 2.160 266 K HA -0.083 4.243 4.320 0.010 0.000 0.206 266 K C 1.497 178.037 176.600 -0.099 0.000 1.047 266 K CA 1.036 57.230 56.287 -0.156 0.000 0.930 266 K CB 0.169 32.610 32.500 -0.098 0.000 0.720 266 K HN 0.138 nan 8.250 nan 0.000 0.450 267 E N -0.111 120.046 120.200 -0.073 0.000 2.481 267 E HA -0.013 4.343 4.350 0.010 0.000 0.198 267 E C 0.790 177.357 176.600 -0.056 0.000 1.027 267 E CA 0.340 56.708 56.400 -0.053 0.000 0.900 267 E CB 0.965 30.646 29.700 -0.032 0.000 0.993 267 E HN 0.172 nan 8.360 nan 0.000 0.482 268 V N -1.432 118.440 119.914 -0.070 0.000 2.940 268 V HA 0.366 4.492 4.120 0.010 0.000 0.366 268 V C 0.342 176.388 176.094 -0.079 0.000 1.353 268 V CA -0.177 62.086 62.300 -0.061 0.000 1.232 268 V CB -0.451 31.345 31.823 -0.046 0.000 1.278 268 V HN 0.089 nan 8.190 nan 0.000 0.546 269 N N 0.800 119.435 118.700 -0.108 0.000 2.829 269 N HA -0.058 4.688 4.740 0.010 0.000 0.250 269 N C 0.350 175.756 175.510 -0.174 0.000 1.090 269 N CA 1.700 54.664 53.050 -0.144 0.000 0.781 269 N CB -1.122 37.300 38.487 -0.107 0.000 1.124 269 N HN 2.191 nan 8.380 nan 0.000 0.559 270 G N -2.144 106.554 108.800 -0.171 0.000 2.674 270 G HA2 0.552 4.518 3.960 0.010 0.000 0.686 270 G HA3 0.552 4.518 3.960 0.010 0.000 0.686 270 G C -0.764 174.083 174.900 -0.088 0.000 1.195 270 G CA 0.066 45.068 45.100 -0.163 0.000 0.776 270 G HN 1.317 nan 8.290 nan 0.000 0.654 271 A N -0.081 122.697 122.820 -0.070 0.000 2.608 271 A HA 1.279 5.605 4.320 0.010 0.000 0.292 271 A C 0.451 178.057 177.584 0.036 0.000 1.066 271 A CA 0.835 52.864 52.037 -0.014 0.000 0.676 271 A CB 1.182 20.167 19.000 -0.025 0.000 1.277 271 A HN 2.954 nan 8.150 nan 0.000 0.413 272 G N -0.394 108.439 108.800 0.054 0.000 2.356 272 G HA2 0.493 4.459 3.960 0.010 0.000 0.281 272 G HA3 0.493 4.459 3.960 0.010 0.000 0.281 272 G C -1.928 172.995 174.900 0.039 0.000 1.246 272 G CA -0.399 44.748 45.100 0.079 0.000 0.889 272 G HN 0.864 nan 8.290 nan 0.000 0.486 273 I N 1.923 122.502 120.570 0.015 0.000 2.404 273 I HA 0.344 4.520 4.170 0.010 0.000 0.293 273 I C -0.468 175.601 176.117 -0.080 0.000 0.992 273 I CA -1.094 60.192 61.300 -0.025 0.000 1.149 273 I CB 1.327 39.309 38.000 -0.031 0.000 1.315 273 I HN 0.349 nan 8.210 nan 0.000 0.446 274 N N 3.849 122.470 118.700 -0.132 0.000 2.395 274 N HA 0.138 4.884 4.740 0.010 0.000 0.246 274 N C -0.325 175.069 175.510 -0.192 0.000 1.246 274 N CA 0.262 53.151 53.050 -0.269 0.000 0.879 274 N CB 0.728 38.909 38.487 -0.511 0.000 1.098 274 N HN 0.477 nan 8.380 nan 0.000 0.444 275 S N -0.496 115.052 115.700 -0.253 0.000 2.570 275 S HA 0.526 5.002 4.470 0.010 0.000 0.286 275 S C -0.331 173.896 174.600 -0.622 0.000 1.099 275 S CA -0.964 57.041 58.200 -0.325 0.000 0.913 275 S CB 1.456 64.465 63.200 -0.319 0.000 1.085 275 S HN 0.591 nan 8.310 nan 0.000 0.480 276 S N 1.472 116.704 115.700 -0.780 0.000 2.617 276 S HA 0.872 5.348 4.470 0.010 0.000 0.283 276 S C -0.701 173.673 174.600 -0.378 0.000 1.189 276 S CA -0.701 56.852 58.200 -1.079 0.000 1.036 276 S CB 0.631 63.249 63.200 -0.970 0.000 1.014 276 S HN 0.720 nan 8.310 nan 0.000 0.522 277 F N -0.753 118.945 119.950 -0.421 0.000 2.588 277 F HA 0.940 5.472 4.527 0.010 0.000 0.310 277 F C -0.771 174.985 175.800 -0.074 0.000 1.082 277 F CA -1.269 56.579 58.000 -0.253 0.000 0.929 277 F CB 1.121 39.969 39.000 -0.253 0.000 1.254 277 F HN 0.925 nan 8.300 nan 0.000 0.455 278 A N 2.069 124.704 122.820 -0.308 0.000 2.539 278 A HA 0.807 5.133 4.320 0.010 0.000 0.296 278 A C -2.061 175.325 177.584 -0.330 0.000 1.073 278 A CA -0.864 50.886 52.037 -0.478 0.000 0.700 278 A CB 1.908 20.719 19.000 -0.315 0.000 1.296 278 A HN 0.992 nan 8.150 nan 0.000 0.405 279 V N 2.281 121.855 119.914 -0.568 0.000 2.357 279 V HA 0.216 4.341 4.120 0.010 0.000 0.281 279 V C 0.639 176.551 176.094 -0.303 0.000 1.015 279 V CA -0.026 62.115 62.300 -0.266 0.000 0.827 279 V CB 0.639 32.409 31.823 -0.088 0.000 1.018 279 V HN 1.153 nan 8.190 nan 0.000 0.432 280 H N 3.495 122.402 119.070 -0.271 0.000 2.384 280 H HA 0.236 4.798 4.556 0.009 0.000 0.300 280 H C 0.743 175.973 175.328 -0.164 0.000 1.057 280 H CA 1.518 57.425 56.048 -0.234 0.000 1.370 280 H CB 0.582 30.190 29.762 -0.258 0.000 1.417 280 H HN 0.614 nan 8.280 nan 0.000 0.527 281 Q N -0.078 119.613 119.800 -0.180 0.000 2.331 281 Q HA 0.262 4.608 4.340 0.010 0.000 0.272 281 Q C -1.772 174.186 176.000 -0.071 0.000 1.062 281 Q CA -0.808 54.899 55.803 -0.160 0.000 0.806 281 Q CB 2.676 31.345 28.738 -0.116 0.000 1.312 281 Q HN 0.225 nan 8.270 nan 0.000 0.431 282 D N 1.935 122.310 120.400 -0.043 0.000 2.402 282 D HA 0.210 4.856 4.640 0.010 0.000 0.252 282 D C 0.052 176.358 176.300 0.008 0.000 1.294 282 D CA -0.360 53.643 54.000 0.006 0.000 0.948 282 D CB 1.656 42.479 40.800 0.037 0.000 1.202 282 D HN 0.289 nan 8.370 nan 0.000 0.561 283 V N 2.748 122.668 119.914 0.011 0.000 2.307 283 V HA -0.095 4.030 4.120 0.010 0.000 0.245 283 V C 1.470 177.577 176.094 0.022 0.000 1.045 283 V CA 2.267 64.574 62.300 0.012 0.000 1.024 283 V CB -0.186 31.644 31.823 0.012 0.000 0.651 283 V HN 0.720 nan 8.190 nan 0.000 0.449 284 D N -2.172 118.248 120.400 0.033 0.000 2.527 284 D HA 0.268 4.914 4.640 0.010 0.000 0.224 284 D C 1.270 177.599 176.300 0.048 0.000 1.217 284 D CA 0.709 54.731 54.000 0.037 0.000 0.819 284 D CB 0.588 41.410 40.800 0.035 0.000 1.061 284 D HN 0.434 nan 8.370 nan 0.000 0.515 285 G N 1.039 109.875 108.800 0.060 0.000 2.176 285 G HA2 -0.338 3.628 3.960 0.010 0.000 0.232 285 G HA3 -0.338 3.628 3.960 0.010 0.000 0.232 285 G C 1.217 176.174 174.900 0.094 0.000 0.986 285 G CA 0.178 45.324 45.100 0.076 0.000 0.643 285 G HN 0.374 nan 8.290 nan 0.000 0.522 286 R N 0.314 120.871 120.500 0.094 0.000 2.210 286 R HA 0.425 4.771 4.340 0.010 0.000 0.203 286 R C 3.006 179.397 176.300 0.151 0.000 1.010 286 R CA 1.089 57.258 56.100 0.114 0.000 1.008 286 R CB -0.207 30.156 30.300 0.105 0.000 0.923 286 R HN 0.482 nan 8.270 nan 0.000 0.469 287 A N 0.944 123.851 122.820 0.145 0.000 1.903 287 A HA -0.239 4.087 4.320 0.010 0.000 0.219 287 A C 2.095 179.823 177.584 0.241 0.000 1.191 287 A CA 2.294 54.435 52.037 0.173 0.000 0.638 287 A CB -1.009 18.071 19.000 0.133 0.000 0.823 287 A HN 0.247 nan 8.150 nan 0.000 0.451 288 T N 0.020 114.734 114.554 0.267 0.000 2.652 288 T HA -0.135 4.221 4.350 0.010 0.000 0.267 288 T C 1.507 176.371 174.700 0.274 0.000 1.039 288 T CA 1.618 63.930 62.100 0.353 0.000 1.153 288 T CB -0.455 68.649 68.868 0.393 0.000 0.863 288 T HN 0.490 nan 8.240 nan 0.000 0.428 289 D N 0.543 121.088 120.400 0.243 0.000 2.224 289 D HA 0.002 4.648 4.640 0.010 0.000 0.205 289 D C 2.170 178.621 176.300 0.252 0.000 0.965 289 D CA 0.355 54.507 54.000 0.253 0.000 0.852 289 D CB -0.320 40.586 40.800 0.177 0.000 0.947 289 D HN 0.204 nan 8.370 nan 0.000 0.494 290 V N 1.198 121.280 119.914 0.280 0.000 2.427 290 V HA -0.179 3.947 4.120 0.010 0.000 0.248 290 V C 2.483 178.846 176.094 0.449 0.000 1.051 290 V CA 1.657 64.203 62.300 0.410 0.000 1.048 290 V CB -0.597 31.439 31.823 0.355 0.000 0.666 290 V HN 0.169 nan 8.190 nan 0.000 0.456 291 A N -0.188 122.841 122.820 0.349 0.000 1.873 291 A HA -0.112 4.214 4.320 0.010 0.000 0.215 291 A C 2.202 179.817 177.584 0.052 0.000 1.186 291 A CA 1.583 53.820 52.037 0.333 0.000 0.616 291 A CB -0.502 18.729 19.000 0.384 0.000 0.823 291 A HN 0.477 nan 8.150 nan 0.000 0.442 292 L N -0.668 120.463 121.223 -0.154 0.000 2.046 292 L HA -0.124 4.222 4.340 0.010 0.000 0.208 292 L C 2.836 179.464 176.870 -0.404 0.000 1.077 292 L CA 1.097 55.660 54.840 -0.463 0.000 0.747 292 L CB -0.825 40.935 42.059 -0.498 0.000 0.896 292 L HN 0.502 nan 8.230 nan 0.000 0.432 293 G N -0.632 108.086 108.800 -0.136 0.000 2.418 293 G HA2 -0.314 3.651 3.960 0.010 0.000 0.217 293 G HA3 -0.314 3.651 3.960 0.010 0.000 0.217 293 G C 1.243 176.174 174.900 0.051 0.000 1.158 293 G CA 0.527 45.492 45.100 -0.225 0.000 0.771 293 G HN 0.460 nan 8.290 nan 0.000 0.545 294 W N 1.694 123.086 121.300 0.154 0.000 2.355 294 W HA -0.072 4.597 4.660 0.014 0.000 0.309 294 W C 2.724 179.259 176.519 0.026 0.000 1.206 294 W CA 1.367 58.846 57.345 0.223 0.000 1.284 294 W CB -0.932 28.642 29.460 0.190 0.000 1.145 294 W HN 0.212 nan 8.180 nan 0.000 0.502 295 S N 0.266 115.904 115.700 -0.103 0.000 2.359 295 S HA -0.214 4.262 4.470 0.010 0.000 0.224 295 S C 2.088 176.608 174.600 -0.134 0.000 1.035 295 S CA 2.051 60.083 58.200 -0.281 0.000 1.018 295 S CB -0.571 62.406 63.200 -0.372 0.000 0.876 295 S HN 0.279 nan 8.310 nan 0.000 0.448 296 I N 1.468 121.948 120.570 -0.150 0.000 2.286 296 I HA -0.146 4.030 4.170 0.010 0.000 0.248 296 I C 2.635 178.850 176.117 0.163 0.000 1.115 296 I CA 1.079 62.356 61.300 -0.039 0.000 1.392 296 I CB -0.411 37.463 38.000 -0.210 0.000 1.065 296 I HN 0.368 nan 8.210 nan 0.000 0.418 297 A N 0.475 123.336 122.820 0.069 0.000 2.067 297 A HA -0.055 4.271 4.320 0.010 0.000 0.219 297 A C 2.222 179.837 177.584 0.051 0.000 1.158 297 A CA 0.978 52.990 52.037 -0.043 0.000 0.661 297 A CB -0.550 18.471 19.000 0.035 0.000 0.801 297 A HN 0.403 nan 8.150 nan 0.000 0.452 298 L N -1.728 119.552 121.223 0.095 0.000 2.313 298 L HA 0.097 4.443 4.340 0.010 0.000 0.214 298 L C 1.767 178.762 176.870 0.207 0.000 1.119 298 L CA 0.826 55.694 54.840 0.047 0.000 0.809 298 L CB -0.220 41.833 42.059 -0.010 0.000 0.933 298 L HN 0.599 nan 8.230 nan 0.000 0.449 299 G N -0.821 108.169 108.800 0.317 0.000 2.148 299 G HA2 -0.223 3.743 3.960 0.010 0.000 0.203 299 G HA3 -0.223 3.743 3.960 0.010 0.000 0.203 299 G C 0.234 175.229 174.900 0.157 0.000 0.993 299 G CA 0.018 45.339 45.100 0.368 0.000 0.661 299 G HN 0.227 nan 8.290 nan 0.000 0.518 300 S N 1.711 117.451 115.700 0.068 0.000 2.629 300 S HA 0.273 4.748 4.470 0.010 0.000 0.302 300 S C -0.515 174.100 174.600 0.025 0.000 1.244 300 S CA 0.192 58.385 58.200 -0.010 0.000 1.098 300 S CB 1.356 64.498 63.200 -0.097 0.000 0.858 300 S HN 0.247 nan 8.310 nan 0.000 0.502 301 P HA -0.009 nan 4.420 nan 0.000 0.215 301 P C 0.063 177.502 177.300 0.233 0.000 1.153 301 P CA 1.022 64.193 63.100 0.118 0.000 0.853 301 P CB 0.130 31.915 31.700 0.141 0.000 0.788 302 F N -4.551 115.433 119.950 0.056 0.000 2.628 302 F HA 0.637 5.170 4.527 0.010 0.000 0.309 302 F C -1.342 174.521 175.800 0.106 0.000 1.108 302 F CA -0.952 57.094 58.000 0.076 0.000 0.971 302 F CB 0.849 39.911 39.000 0.104 0.000 1.279 302 F HN -0.510 nan 8.300 nan 0.000 0.441 303 T N 4.468 119.162 114.554 0.233 0.000 2.792 303 T HA 0.619 4.975 4.350 0.010 0.000 0.280 303 T C -0.982 173.911 174.700 0.322 0.000 0.990 303 T CA -0.408 61.723 62.100 0.053 0.000 0.960 303 T CB 0.797 69.541 68.868 -0.207 0.000 0.939 303 T HN 0.573 nan 8.240 nan 0.000 0.439 304 F N 0.954 121.057 119.950 0.256 0.000 2.507 304 F HA 0.910 5.444 4.527 0.011 0.000 0.327 304 F C 0.065 176.048 175.800 0.306 0.000 1.068 304 F CA -1.939 56.262 58.000 0.336 0.000 0.965 304 F CB 0.631 39.841 39.000 0.350 0.000 1.192 304 F HN 0.577 nan 8.300 nan 0.000 0.476 305 A N 1.649 124.680 122.820 0.352 0.000 2.354 305 A HA 0.671 4.996 4.320 0.010 0.000 0.269 305 A C 0.084 177.779 177.584 0.185 0.000 1.109 305 A CA 0.256 52.294 52.037 0.002 0.000 0.800 305 A CB 0.657 19.582 19.000 -0.125 0.000 1.045 305 A HN 1.086 nan 8.150 nan 0.000 0.489 306 T N -0.712 113.902 114.554 0.100 0.000 2.648 306 T HA 0.699 5.054 4.350 0.010 0.000 0.304 306 T C -0.448 174.232 174.700 -0.033 0.000 1.312 306 T CA 0.271 62.440 62.100 0.114 0.000 1.023 306 T CB 1.121 70.042 68.868 0.088 0.000 1.612 306 T HN 1.509 nan 8.240 nan 0.000 0.487 307 T N -0.071 114.447 114.554 -0.060 0.000 2.916 307 T HA 0.585 4.941 4.350 0.010 0.000 0.292 307 T C 1.518 176.164 174.700 -0.089 0.000 1.064 307 T CA -0.886 61.125 62.100 -0.148 0.000 1.011 307 T CB 0.971 69.779 68.868 -0.100 0.000 1.152 307 T HN 0.471 nan 8.240 nan 0.000 0.510 308 L N 0.146 121.326 121.223 -0.072 0.000 2.079 308 L HA -0.077 4.269 4.340 0.010 0.000 0.210 308 L C 2.870 179.743 176.870 0.006 0.000 1.081 308 L CA 1.978 56.811 54.840 -0.013 0.000 0.752 308 L CB -0.490 41.549 42.059 -0.033 0.000 0.896 308 L HN 0.895 nan 8.230 nan 0.000 0.433 309 E N -0.555 119.590 120.200 -0.091 0.000 2.072 309 E HA -0.207 4.149 4.350 0.010 0.000 0.190 309 E C 2.284 178.593 176.600 -0.485 0.000 0.982 309 E CA 0.644 56.791 56.400 -0.422 0.000 0.803 309 E CB 0.175 29.721 29.700 -0.257 0.000 0.755 309 E HN 0.353 nan 8.360 nan 0.000 0.453 310 Q N 0.589 120.280 119.800 -0.182 0.000 2.135 310 Q HA -0.191 4.155 4.340 0.010 0.000 0.204 310 Q C 2.003 178.050 176.000 0.079 0.000 0.981 310 Q CA 1.116 56.907 55.803 -0.021 0.000 0.856 310 Q CB -0.221 28.539 28.738 0.037 0.000 0.902 310 Q HN 0.359 nan 8.270 nan 0.000 0.425 311 E N 0.294 120.512 120.200 0.030 0.000 2.028 311 E HA -0.162 4.194 4.350 0.010 0.000 0.191 311 E C 2.093 178.793 176.600 0.165 0.000 0.988 311 E CA 1.251 57.716 56.400 0.108 0.000 0.799 311 E CB -0.182 29.577 29.700 0.099 0.000 0.755 311 E HN 0.498 nan 8.360 nan 0.000 0.447 312 Y N 0.657 121.009 120.300 0.086 0.000 2.224 312 Y HA -0.002 4.554 4.550 0.009 0.000 0.289 312 Y C 2.056 178.000 175.900 0.074 0.000 1.146 312 Y CA 1.175 59.315 58.100 0.066 0.000 1.182 312 Y CB -0.613 37.757 38.460 -0.151 0.000 0.983 312 Y HN -0.134 nan 8.280 nan 0.000 0.524 313 K N 0.710 120.996 120.400 -0.190 0.000 2.026 313 K HA -0.142 4.184 4.320 0.010 0.000 0.208 313 K C 2.399 178.963 176.600 -0.061 0.000 1.048 313 K CA 1.976 58.154 56.287 -0.182 0.000 0.929 313 K CB -0.282 32.088 32.500 -0.216 0.000 0.713 313 K HN 0.575 nan 8.250 nan 0.000 0.439 314 S N 0.788 116.505 115.700 0.029 0.000 2.395 314 S HA -0.139 4.337 4.470 0.010 0.000 0.225 314 S C 1.824 176.531 174.600 0.178 0.000 1.027 314 S CA 1.091 59.298 58.200 0.010 0.000 0.965 314 S CB -0.137 62.941 63.200 -0.204 0.000 0.812 314 S HN 0.234 nan 8.310 nan 0.000 0.482 315 D N 1.804 122.310 120.400 0.177 0.000 2.091 315 D HA -0.020 4.625 4.640 0.010 0.000 0.199 315 D C 1.979 178.366 176.300 0.146 0.000 0.980 315 D CA 1.218 55.314 54.000 0.160 0.000 0.831 315 D CB -0.157 40.769 40.800 0.209 0.000 0.987 315 D HN 0.457 nan 8.370 nan 0.000 0.460 316 I N 0.514 121.241 120.570 0.262 0.000 2.286 316 I HA -0.234 3.942 4.170 0.010 0.000 0.248 316 I C 2.461 178.636 176.117 0.098 0.000 1.115 316 I CA 0.716 62.145 61.300 0.214 0.000 1.392 316 I CB -0.403 37.772 38.000 0.291 0.000 1.065 316 I HN 0.036 nan 8.210 nan 0.000 0.418 317 F N 1.867 121.782 119.950 -0.059 0.000 2.084 317 F HA -0.045 4.487 4.527 0.009 0.000 0.296 317 F C 2.339 178.090 175.800 -0.083 0.000 1.111 317 F CA 1.614 59.541 58.000 -0.121 0.000 1.224 317 F CB -0.977 37.968 39.000 -0.093 0.000 0.991 317 F HN -0.034 nan 8.300 nan 0.000 0.471 318 G N 0.739 109.368 108.800 -0.285 0.000 2.469 318 G HA2 -0.334 3.632 3.960 0.010 0.000 0.219 318 G HA3 -0.334 3.632 3.960 0.010 0.000 0.219 318 G C 1.492 176.201 174.900 -0.318 0.000 1.150 318 G CA 1.028 45.883 45.100 -0.409 0.000 0.763 318 G HN 0.644 nan 8.290 nan 0.000 0.561 319 E N 0.348 120.439 120.200 -0.181 0.000 2.150 319 E HA -0.108 4.247 4.350 0.010 0.000 0.193 319 E C 2.402 178.935 176.600 -0.113 0.000 0.985 319 E CA 0.682 57.007 56.400 -0.124 0.000 0.814 319 E CB -0.289 29.365 29.700 -0.076 0.000 0.752 319 E HN 0.395 nan 8.360 nan 0.000 0.466 320 R N 0.976 121.379 120.500 -0.162 0.000 2.153 320 R HA 0.084 4.430 4.340 0.010 0.000 0.218 320 R C 1.755 177.998 176.300 -0.096 0.000 1.072 320 R CA 0.773 56.817 56.100 -0.093 0.000 0.990 320 R CB 0.033 30.133 30.300 -0.334 0.000 0.889 320 R HN 0.225 nan 8.270 nan 0.000 0.452 321 G N 0.669 109.245 108.800 -0.374 0.000 2.928 321 G HA2 -0.043 3.923 3.960 0.010 0.000 0.163 321 G HA3 -0.043 3.923 3.960 0.010 0.000 0.163 321 G C 0.851 175.482 174.900 -0.448 0.000 1.573 321 G CA -0.348 44.453 45.100 -0.498 0.000 1.084 321 G HN 0.053 nan 8.290 nan 0.000 0.569 322 I N 0.421 120.730 120.570 -0.434 0.000 2.248 322 I HA -0.169 4.006 4.170 0.010 0.000 0.248 322 I C 2.715 178.736 176.117 -0.160 0.000 1.107 322 I CA 1.211 62.323 61.300 -0.314 0.000 1.373 322 I CB -0.242 37.578 38.000 -0.301 0.000 1.055 322 I HN 0.338 nan 8.210 nan 0.000 0.418 323 L N -1.237 119.896 121.223 -0.149 0.000 2.012 323 L HA -0.218 4.128 4.340 0.010 0.000 0.210 323 L C 2.100 178.948 176.870 -0.036 0.000 1.073 323 L CA 1.554 56.352 54.840 -0.070 0.000 0.748 323 L CB -0.537 41.471 42.059 -0.086 0.000 0.891 323 L HN 0.309 nan 8.230 nan 0.000 0.431 324 L N -2.957 118.236 121.223 -0.050 0.000 2.932 324 L HA 0.246 4.592 4.340 0.010 0.000 0.168 324 L C 2.418 179.322 176.870 0.056 0.000 1.125 324 L CA 0.596 55.435 54.840 -0.001 0.000 0.868 324 L CB -1.020 41.032 42.059 -0.011 0.000 1.496 324 L HN 0.048 nan 8.230 nan 0.000 0.519 325 G N 0.546 109.388 108.800 0.070 0.000 2.514 325 G HA2 -0.295 3.671 3.960 0.010 0.000 0.217 325 G HA3 -0.295 3.671 3.960 0.010 0.000 0.217 325 G C 1.646 176.615 174.900 0.114 0.000 1.198 325 G CA 1.308 46.519 45.100 0.185 0.000 0.780 325 G HN 0.413 nan 8.290 nan 0.000 0.565 326 A N -0.283 122.388 122.820 -0.248 0.000 1.902 326 A HA 0.065 4.391 4.320 0.010 0.000 0.217 326 A C 2.624 180.085 177.584 -0.206 0.000 1.181 326 A CA 1.997 53.617 52.037 -0.694 0.000 0.623 326 A CB -0.887 17.326 19.000 -1.312 0.000 0.818 326 A HN 0.652 nan 8.150 nan 0.000 0.443 327 V N -0.337 119.550 119.914 -0.046 0.000 2.427 327 V HA -0.270 3.856 4.120 0.010 0.000 0.248 327 V C 2.285 178.502 176.094 0.205 0.000 1.051 327 V CA 2.717 65.094 62.300 0.129 0.000 1.048 327 V CB -0.772 31.175 31.823 0.206 0.000 0.666 327 V HN 0.829 nan 8.190 nan 0.000 0.456 328 H N -0.504 118.621 119.070 0.092 0.000 2.326 328 H HA -0.083 4.479 4.556 0.010 0.000 0.301 328 H C 2.173 177.611 175.328 0.183 0.000 1.081 328 H CA 1.299 57.439 56.048 0.153 0.000 1.334 328 H CB -0.285 29.546 29.762 0.116 0.000 1.385 328 H HN 0.515 nan 8.280 nan 0.000 0.504 329 G N 0.952 109.834 108.800 0.136 0.000 2.418 329 G HA2 -0.223 3.743 3.960 0.010 0.000 0.217 329 G HA3 -0.223 3.743 3.960 0.010 0.000 0.217 329 G C 1.775 176.751 174.900 0.126 0.000 1.158 329 G CA 0.904 46.066 45.100 0.103 0.000 0.771 329 G HN 0.392 nan 8.290 nan 0.000 0.545 330 I N 1.011 121.656 120.570 0.124 0.000 2.142 330 I HA -0.200 3.976 4.170 0.010 0.000 0.240 330 I C 2.997 179.171 176.117 0.095 0.000 1.078 330 I CA 1.472 62.835 61.300 0.106 0.000 1.343 330 I CB -0.316 37.750 38.000 0.109 0.000 1.046 330 I HN 0.199 nan 8.210 nan 0.000 0.405 331 V N -1.661 118.332 119.914 0.131 0.000 2.427 331 V HA -0.168 3.958 4.120 0.010 0.000 0.248 331 V C 2.238 178.380 176.094 0.080 0.000 1.051 331 V CA 1.470 63.826 62.300 0.094 0.000 1.048 331 V CB -0.750 31.145 31.823 0.120 0.000 0.666 331 V HN 0.347 nan 8.190 nan 0.000 0.456 332 E N 0.053 120.332 120.200 0.130 0.000 2.051 332 E HA -0.204 4.152 4.350 0.010 0.000 0.192 332 E C 2.331 178.977 176.600 0.077 0.000 0.991 332 E CA 1.797 58.254 56.400 0.096 0.000 0.799 332 E CB -0.731 29.016 29.700 0.078 0.000 0.748 332 E HN 0.751 nan 8.360 nan 0.000 0.449 333 C N 0.802 120.133 119.300 0.052 0.000 2.446 333 C HA -0.047 4.419 4.460 0.010 0.000 0.277 333 C C 2.784 177.738 174.990 -0.059 0.000 1.275 333 C CA 0.396 59.425 59.018 0.018 0.000 1.727 333 C CB -1.126 26.641 27.740 0.045 0.000 2.010 333 C HN 0.319 nan 8.230 nan 0.000 0.486 334 L N -0.443 120.708 121.223 -0.120 0.000 2.109 334 L HA -0.010 4.336 4.340 0.010 0.000 0.207 334 L C 2.432 178.911 176.870 -0.653 0.000 1.086 334 L CA 1.561 56.136 54.840 -0.442 0.000 0.760 334 L CB -0.847 40.965 42.059 -0.412 0.000 0.910 334 L HN 0.395 nan 8.230 nan 0.000 0.437 335 F N 0.970 120.677 119.950 -0.405 0.000 2.095 335 F HA -0.265 4.268 4.527 0.010 0.000 0.298 335 F C 2.835 178.529 175.800 -0.177 0.000 1.104 335 F CA 1.674 59.515 58.000 -0.265 0.000 1.232 335 F CB -0.196 38.690 39.000 -0.190 0.000 0.987 335 F HN -0.125 nan 8.300 nan 0.000 0.475 336 R N 0.363 120.870 120.500 0.010 0.000 2.073 336 R HA -0.199 4.147 4.340 0.010 0.000 0.234 336 R C 2.632 178.860 176.300 -0.122 0.000 1.134 336 R CA 1.725 57.807 56.100 -0.031 0.000 0.952 336 R CB -0.452 29.869 30.300 0.036 0.000 0.850 336 R HN 0.308 nan 8.270 nan 0.000 0.433 337 R N -0.594 119.820 120.500 -0.144 0.000 2.073 337 R HA -0.184 4.162 4.340 0.010 0.000 0.234 337 R C 1.932 178.231 176.300 -0.001 0.000 1.134 337 R CA 1.703 57.750 56.100 -0.089 0.000 0.952 337 R CB -0.349 29.895 30.300 -0.093 0.000 0.850 337 R HN 0.265 nan 8.270 nan 0.000 0.433 338 Y N 0.981 121.178 120.300 -0.172 0.000 2.145 338 Y HA -0.159 4.397 4.550 0.010 0.000 0.286 338 Y C 2.792 178.532 175.900 -0.266 0.000 1.145 338 Y CA 1.670 59.634 58.100 -0.227 0.000 1.148 338 Y CB -1.271 37.017 38.460 -0.287 0.000 0.981 338 Y HN 0.293 nan 8.280 nan 0.000 0.507 339 T N -2.109 112.315 114.554 -0.217 0.000 2.867 339 T HA -0.158 4.198 4.350 0.010 0.000 0.268 339 T C 1.571 176.193 174.700 -0.130 0.000 1.057 339 T CA 1.479 63.427 62.100 -0.254 0.000 1.136 339 T CB -0.344 68.272 68.868 -0.421 0.000 0.874 339 T HN 0.384 nan 8.240 nan 0.000 0.466 340 E N 1.649 121.792 120.200 -0.095 0.000 2.150 340 E HA -0.078 4.278 4.350 0.010 0.000 0.193 340 E C 2.455 179.030 176.600 -0.043 0.000 0.985 340 E CA 1.283 57.649 56.400 -0.057 0.000 0.814 340 E CB -0.136 29.538 29.700 -0.043 0.000 0.752 340 E HN 0.771 nan 8.360 nan 0.000 0.466 341 S N -0.971 114.708 115.700 -0.036 0.000 2.555 341 S HA 0.075 4.551 4.470 0.010 0.000 0.230 341 S C 1.572 176.145 174.600 -0.045 0.000 0.978 341 S CA 0.585 58.765 58.200 -0.033 0.000 0.934 341 S CB 0.457 63.642 63.200 -0.025 0.000 0.766 341 S HN 0.379 nan 8.310 nan 0.000 0.533 342 G N 0.543 109.309 108.800 -0.056 0.000 2.192 342 G HA2 -0.223 3.742 3.960 0.010 0.000 0.193 342 G HA3 -0.223 3.742 3.960 0.010 0.000 0.193 342 G C -0.053 174.804 174.900 -0.071 0.000 0.999 342 G CA -0.026 45.040 45.100 -0.057 0.000 0.659 342 G HN 0.550 nan 8.290 nan 0.000 0.503 343 M N 3.023 122.568 119.600 -0.091 0.000 2.239 343 M HA 0.471 4.957 4.480 0.010 0.000 0.348 343 M C 1.362 177.590 176.300 -0.119 0.000 1.239 343 M CA 0.358 55.590 55.300 -0.114 0.000 1.114 343 M CB 0.594 33.100 32.600 -0.157 0.000 1.641 343 M HN 0.664 nan 8.290 nan 0.000 0.453 344 S N 3.236 118.881 115.700 -0.093 0.000 2.576 344 S HA 0.054 4.530 4.470 0.010 0.000 0.272 344 S C 0.656 175.201 174.600 -0.091 0.000 1.352 344 S CA -0.321 57.835 58.200 -0.074 0.000 1.021 344 S CB 0.756 63.931 63.200 -0.042 0.000 0.887 344 S HN 0.850 nan 8.310 nan 0.000 0.542 345 E N 0.912 121.075 120.200 -0.061 0.000 2.085 345 E HA -0.218 4.137 4.350 0.010 0.000 0.194 345 E C 1.468 178.142 176.600 0.123 0.000 0.994 345 E CA 1.624 58.026 56.400 0.004 0.000 0.801 345 E CB -0.241 29.528 29.700 0.115 0.000 0.743 345 E HN 0.916 nan 8.360 nan 0.000 0.453 346 D N 0.379 120.818 120.400 0.066 0.000 2.092 346 D HA -0.174 4.472 4.640 0.010 0.000 0.193 346 D C 1.836 178.195 176.300 0.098 0.000 0.994 346 D CA 0.955 55.000 54.000 0.075 0.000 0.828 346 D CB 0.079 40.895 40.800 0.027 0.000 0.963 346 D HN -0.005 nan 8.370 nan 0.000 0.450 347 L N 0.375 121.615 121.223 0.028 0.000 2.201 347 L HA 0.046 4.392 4.340 0.010 0.000 0.212 347 L C 2.460 179.315 176.870 -0.025 0.000 1.105 347 L CA 1.377 56.211 54.840 -0.010 0.000 0.775 347 L CB -1.540 40.481 42.059 -0.063 0.000 0.913 347 L HN 0.167 nan 8.230 nan 0.000 0.440 348 A N -1.325 121.486 122.820 -0.014 0.000 1.930 348 A HA -0.259 4.067 4.320 0.010 0.000 0.217 348 A C 2.217 179.942 177.584 0.235 0.000 1.175 348 A CA 1.108 53.152 52.037 0.011 0.000 0.627 348 A CB -0.687 18.093 19.000 -0.367 0.000 0.815 348 A HN 0.414 nan 8.150 nan 0.000 0.443 349 Y N 0.589 121.027 120.300 0.230 0.000 2.184 349 Y HA -0.132 4.423 4.550 0.010 0.000 0.290 349 Y C 2.282 178.237 175.900 0.092 0.000 1.129 349 Y CA 2.169 60.387 58.100 0.197 0.000 1.144 349 Y CB -0.156 38.364 38.460 0.100 0.000 0.995 349 Y HN 0.236 nan 8.280 nan 0.000 0.513 350 K N -0.109 120.414 120.400 0.204 0.000 2.063 350 K HA -0.176 4.150 4.320 0.010 0.000 0.208 350 K C 1.535 178.156 176.600 0.035 0.000 1.048 350 K CA 1.469 57.822 56.287 0.111 0.000 0.928 350 K CB -0.199 32.365 32.500 0.107 0.000 0.713 350 K HN 0.292 nan 8.250 nan 0.000 0.442 351 N N 0.127 118.824 118.700 -0.006 0.000 2.515 351 N HA -0.066 4.680 4.740 0.010 0.000 0.185 351 N C 1.336 176.899 175.510 0.089 0.000 1.109 351 N CA 1.313 54.327 53.050 -0.059 0.000 0.903 351 N CB 0.296 38.472 38.487 -0.517 0.000 0.969 351 N HN 0.423 nan 8.380 nan 0.000 0.450 352 T N -3.541 111.043 114.554 0.050 0.000 3.478 352 T HA 0.131 4.487 4.350 0.010 0.000 0.223 352 T C 1.918 176.564 174.700 -0.091 0.000 0.958 352 T CA 0.183 62.297 62.100 0.023 0.000 1.324 352 T CB -0.517 68.348 68.868 -0.004 0.000 1.262 352 T HN -0.208 nan 8.240 nan 0.000 0.379 353 V N 2.668 122.407 119.914 -0.291 0.000 2.261 353 V HA -0.118 4.008 4.120 0.010 0.000 0.246 353 V C 3.033 179.051 176.094 -0.126 0.000 1.047 353 V CA 2.097 64.216 62.300 -0.302 0.000 1.015 353 V CB -0.778 30.605 31.823 -0.733 0.000 0.642 353 V HN 0.486 nan 8.190 nan 0.000 0.446 354 E N -0.521 119.610 120.200 -0.115 0.000 2.077 354 E HA -0.248 4.108 4.350 0.010 0.000 0.193 354 E C 2.313 178.979 176.600 0.110 0.000 0.989 354 E CA 1.686 58.136 56.400 0.084 0.000 0.800 354 E CB -0.964 28.802 29.700 0.111 0.000 0.746 354 E HN 0.683 nan 8.360 nan 0.000 0.452 355 C N 0.939 120.273 119.300 0.056 0.000 2.413 355 C HA -0.139 4.327 4.460 0.010 0.000 0.277 355 C C 2.784 177.782 174.990 0.014 0.000 1.228 355 C CA 0.657 59.715 59.018 0.068 0.000 1.731 355 C CB -1.134 26.668 27.740 0.104 0.000 2.042 355 C HN 0.342 nan 8.230 nan 0.000 0.468 356 I N 1.236 121.765 120.570 -0.067 0.000 2.202 356 I HA -0.155 4.020 4.170 0.010 0.000 0.242 356 I C 2.699 178.721 176.117 -0.159 0.000 1.091 356 I CA 2.210 63.362 61.300 -0.247 0.000 1.368 356 I CB -0.619 37.116 38.000 -0.442 0.000 1.058 356 I HN 0.587 nan 8.210 nan 0.000 0.410 357 T N -1.961 112.578 114.554 -0.024 0.000 3.085 357 T HA 0.127 4.483 4.350 0.010 0.000 0.263 357 T C 1.277 175.991 174.700 0.024 0.000 1.127 357 T CA 0.607 62.743 62.100 0.060 0.000 1.103 357 T CB -0.245 68.736 68.868 0.188 0.000 0.921 357 T HN 0.388 nan 8.240 nan 0.000 0.510 358 G N 0.741 109.561 108.800 0.033 0.000 2.754 358 G HA2 0.266 4.232 3.960 0.010 0.000 0.210 358 G HA3 0.266 4.232 3.960 0.010 0.000 0.210 358 G C 1.189 176.071 174.900 -0.029 0.000 2.092 358 G CA 0.274 45.330 45.100 -0.073 0.000 0.766 358 G HN 0.186 nan 8.290 nan 0.000 0.745 359 V N 1.040 120.966 119.914 0.020 0.000 2.324 359 V HA -0.163 3.963 4.120 0.010 0.000 0.250 359 V C 2.788 178.912 176.094 0.050 0.000 1.060 359 V CA 2.079 64.400 62.300 0.035 0.000 1.042 359 V CB -0.542 31.315 31.823 0.056 0.000 0.650 359 V HN 0.460 nan 8.190 nan 0.000 0.450 360 I N -0.331 120.270 120.570 0.051 0.000 2.127 360 I HA -0.229 3.947 4.170 0.010 0.000 0.241 360 I C 2.646 178.817 176.117 0.090 0.000 1.075 360 I CA 2.011 63.358 61.300 0.078 0.000 1.334 360 I CB -0.563 37.453 38.000 0.028 0.000 1.040 360 I HN 0.306 nan 8.210 nan 0.000 0.405 361 S N 0.327 116.055 115.700 0.046 0.000 2.368 361 S HA -0.244 4.232 4.470 0.010 0.000 0.225 361 S C 1.989 176.630 174.600 0.069 0.000 1.030 361 S CA 1.501 59.745 58.200 0.073 0.000 0.999 361 S CB -0.256 62.969 63.200 0.042 0.000 0.844 361 S HN 0.347 nan 8.310 nan 0.000 0.459 362 K N 0.741 121.164 120.400 0.038 0.000 2.026 362 K HA -0.122 4.203 4.320 0.010 0.000 0.208 362 K C 2.025 178.657 176.600 0.053 0.000 1.048 362 K CA 1.719 58.026 56.287 0.033 0.000 0.929 362 K CB -0.370 32.136 32.500 0.010 0.000 0.713 362 K HN 0.290 nan 8.250 nan 0.000 0.439 363 T N 1.533 116.127 114.554 0.066 0.000 2.708 363 T HA -0.110 4.246 4.350 0.010 0.000 0.266 363 T C 1.864 176.621 174.700 0.095 0.000 1.037 363 T CA 1.575 63.720 62.100 0.075 0.000 1.146 363 T CB -0.158 68.761 68.868 0.086 0.000 0.865 363 T HN 0.200 nan 8.240 nan 0.000 0.435 364 I N 1.014 121.660 120.570 0.127 0.000 2.315 364 I HA -0.152 4.023 4.170 0.010 0.000 0.248 364 I C 2.800 178.990 176.117 0.121 0.000 1.117 364 I CA 0.802 62.193 61.300 0.150 0.000 1.404 364 I CB -0.406 37.717 38.000 0.204 0.000 1.071 364 I HN 0.244 nan 8.210 nan 0.000 0.419 365 S N 0.493 116.254 115.700 0.103 0.000 2.359 365 S HA -0.216 4.260 4.470 0.010 0.000 0.224 365 S C 1.996 176.640 174.600 0.074 0.000 1.035 365 S CA 2.529 60.782 58.200 0.087 0.000 1.018 365 S CB -0.306 62.937 63.200 0.071 0.000 0.876 365 S HN 0.622 nan 8.310 nan 0.000 0.448 366 T N -2.614 111.977 114.554 0.062 0.000 2.971 366 T HA 0.387 4.743 4.350 0.010 0.000 0.252 366 T C 1.482 176.207 174.700 0.042 0.000 1.022 366 T CA -0.264 61.865 62.100 0.048 0.000 0.980 366 T CB 0.105 68.995 68.868 0.036 0.000 1.044 366 T HN 0.314 nan 8.240 nan 0.000 0.501 367 K N 0.719 121.148 120.400 0.048 0.000 2.367 367 K HA 0.539 4.865 4.320 0.010 0.000 0.198 367 K C 0.971 177.599 176.600 0.047 0.000 1.132 367 K CA 0.379 56.689 56.287 0.038 0.000 0.941 367 K CB 0.884 33.403 32.500 0.031 0.000 1.052 367 K HN 0.477 nan 8.250 nan 0.000 0.507 368 G N 0.783 109.630 108.800 0.078 0.000 2.479 368 G HA2 -0.206 3.760 3.960 0.010 0.000 0.686 368 G HA3 -0.206 3.760 3.960 0.010 0.000 0.686 368 G C 0.249 175.227 174.900 0.130 0.000 1.295 368 G CA -0.439 44.726 45.100 0.108 0.000 0.922 368 G HN -0.033 nan 8.290 nan 0.000 0.582 369 M N -0.022 119.696 119.600 0.197 0.000 2.175 369 M HA 0.077 4.563 4.480 0.010 0.000 0.264 369 M C 2.729 179.104 176.300 0.125 0.000 1.063 369 M CA 1.409 56.876 55.300 0.277 0.000 1.119 369 M CB -0.294 32.621 32.600 0.525 0.000 1.377 369 M HN 0.495 nan 8.290 nan 0.000 0.415 370 L N -0.270 120.824 121.223 -0.214 0.000 2.017 370 L HA -0.198 4.148 4.340 0.010 0.000 0.208 370 L C 2.804 179.620 176.870 -0.090 0.000 1.073 370 L CA 1.331 55.962 54.840 -0.348 0.000 0.745 370 L CB -0.799 40.948 42.059 -0.519 0.000 0.894 370 L HN 0.307 nan 8.230 nan 0.000 0.432 371 A N -0.179 122.611 122.820 -0.049 0.000 1.940 371 A HA -0.249 4.077 4.320 0.010 0.000 0.219 371 A C 2.177 179.771 177.584 0.016 0.000 1.176 371 A CA 1.708 53.736 52.037 -0.014 0.000 0.631 371 A CB -0.683 18.317 19.000 0.000 0.000 0.814 371 A HN 0.348 nan 8.150 nan 0.000 0.446 372 L N -1.649 119.614 121.223 0.066 0.000 2.046 372 L HA -0.162 4.184 4.340 0.010 0.000 0.208 372 L C 2.310 179.205 176.870 0.040 0.000 1.077 372 L CA 2.444 57.340 54.840 0.093 0.000 0.747 372 L CB -0.879 41.292 42.059 0.187 0.000 0.896 372 L HN 0.528 nan 8.230 nan 0.000 0.432 373 Y N 0.384 120.605 120.300 -0.130 0.000 2.181 373 Y HA -0.228 4.327 4.550 0.010 0.000 0.288 373 Y C 2.290 178.060 175.900 -0.216 0.000 1.146 373 Y CA 2.028 59.932 58.100 -0.327 0.000 1.164 373 Y CB -0.316 37.927 38.460 -0.362 0.000 0.982 373 Y HN 0.346 nan 8.280 nan 0.000 0.515 374 N N -0.204 118.425 118.700 -0.118 0.000 2.453 374 N HA -0.120 4.626 4.740 0.010 0.000 0.183 374 N C 1.804 177.219 175.510 -0.157 0.000 1.041 374 N CA 1.256 54.209 53.050 -0.161 0.000 0.900 374 N CB -0.480 37.969 38.487 -0.063 0.000 0.961 374 N HN 0.517 nan 8.380 nan 0.000 0.443 375 S N -0.369 115.259 115.700 -0.119 0.000 2.562 375 S HA 0.124 4.600 4.470 0.010 0.000 0.221 375 S C 0.781 175.320 174.600 -0.102 0.000 0.975 375 S CA -0.202 57.949 58.200 -0.081 0.000 0.918 375 S CB -0.191 62.989 63.200 -0.033 0.000 0.772 375 S HN 0.097 nan 8.310 nan 0.000 0.531 376 L N 2.842 123.958 121.223 -0.180 0.000 2.375 376 L HA 0.409 4.755 4.340 0.010 0.000 0.271 376 L C 0.934 177.693 176.870 -0.184 0.000 1.107 376 L CA -0.723 54.009 54.840 -0.180 0.000 0.806 376 L CB 1.143 43.042 42.059 -0.267 0.000 1.146 376 L HN 0.280 nan 8.230 nan 0.000 0.447 377 S N 0.466 116.092 115.700 -0.123 0.000 2.617 377 S HA 0.117 4.592 4.470 0.010 0.000 0.259 377 S C 0.834 175.362 174.600 -0.121 0.000 1.301 377 S CA -0.689 57.450 58.200 -0.101 0.000 0.984 377 S CB 0.917 64.079 63.200 -0.063 0.000 0.954 377 S HN 0.576 nan 8.310 nan 0.000 0.572 378 E N 0.464 120.610 120.200 -0.089 0.000 2.153 378 E HA -0.129 4.227 4.350 0.010 0.000 0.194 378 E C 1.779 178.350 176.600 -0.049 0.000 0.988 378 E CA 1.263 57.617 56.400 -0.076 0.000 0.811 378 E CB -0.379 29.292 29.700 -0.047 0.000 0.746 378 E HN 0.819 nan 8.360 nan 0.000 0.466 379 E N 0.349 120.525 120.200 -0.040 0.000 2.158 379 E HA -0.041 4.314 4.350 0.010 0.000 0.191 379 E C 2.029 178.618 176.600 -0.018 0.000 0.982 379 E CA 1.164 57.552 56.400 -0.021 0.000 0.823 379 E CB -0.545 29.141 29.700 -0.022 0.000 0.766 379 E HN 0.230 nan 8.360 nan 0.000 0.468 380 G N 0.743 109.517 108.800 -0.044 0.000 2.402 380 G HA2 -0.266 3.699 3.960 0.010 0.000 0.216 380 G HA3 -0.266 3.699 3.960 0.010 0.000 0.216 380 G C 1.469 176.372 174.900 0.005 0.000 1.162 380 G CA 0.832 45.912 45.100 -0.033 0.000 0.777 380 G HN 0.241 nan 8.290 nan 0.000 0.539 381 K N 0.440 120.787 120.400 -0.087 0.000 2.097 381 K HA -0.053 4.272 4.320 0.010 0.000 0.206 381 K C 2.520 179.210 176.600 0.150 0.000 1.049 381 K CA 1.188 57.419 56.287 -0.094 0.000 0.933 381 K CB -0.103 32.222 32.500 -0.292 0.000 0.717 381 K HN 0.222 nan 8.250 nan 0.000 0.442 382 K N 0.711 121.170 120.400 0.098 0.000 2.057 382 K HA -0.122 4.204 4.320 0.010 0.000 0.206 382 K C 1.715 178.414 176.600 0.165 0.000 1.050 382 K CA 1.422 57.784 56.287 0.125 0.000 0.935 382 K CB -0.001 32.545 32.500 0.076 0.000 0.715 382 K HN 0.088 nan 8.250 nan 0.000 0.439 383 D N 0.320 120.812 120.400 0.153 0.000 2.117 383 D HA -0.143 4.503 4.640 0.010 0.000 0.198 383 D C 1.660 178.091 176.300 0.218 0.000 0.982 383 D CA 0.832 54.952 54.000 0.200 0.000 0.828 383 D CB -0.156 40.717 40.800 0.122 0.000 0.967 383 D HN 0.052 nan 8.370 nan 0.000 0.464 384 F N 1.865 121.861 119.950 0.075 0.000 2.102 384 F HA -0.189 4.344 4.527 0.010 0.000 0.298 384 F C 2.373 178.220 175.800 0.079 0.000 1.105 384 F CA 1.554 59.600 58.000 0.077 0.000 1.239 384 F CB -0.229 38.867 39.000 0.160 0.000 0.991 384 F HN -0.095 nan 8.300 nan 0.000 0.474 385 Q N 0.089 120.148 119.800 0.432 0.000 2.084 385 Q HA -0.187 4.159 4.340 0.010 0.000 0.202 385 Q C 2.483 178.562 176.000 0.131 0.000 0.978 385 Q CA 1.447 57.417 55.803 0.278 0.000 0.844 385 Q CB -0.569 28.318 28.738 0.248 0.000 0.898 385 Q HN 0.559 nan 8.270 nan 0.000 0.426 386 A N 1.305 124.202 122.820 0.128 0.000 1.883 386 A HA -0.165 4.161 4.320 0.010 0.000 0.217 386 A C 2.331 179.927 177.584 0.021 0.000 1.186 386 A CA 1.758 53.872 52.037 0.129 0.000 0.624 386 A CB -0.853 18.286 19.000 0.233 0.000 0.822 386 A HN 0.407 nan 8.150 nan 0.000 0.444 387 A N -1.740 120.942 122.820 -0.231 0.000 1.877 387 A HA -0.101 4.225 4.320 0.010 0.000 0.216 387 A C 2.186 179.556 177.584 -0.357 0.000 1.186 387 A CA 1.727 53.388 52.037 -0.626 0.000 0.620 387 A CB -0.830 17.419 19.000 -1.252 0.000 0.822 387 A HN 0.682 nan 8.150 nan 0.000 0.443 388 Y N 0.512 120.539 120.300 -0.454 0.000 2.163 388 Y HA -0.150 4.406 4.550 0.010 0.000 0.288 388 Y C 2.988 178.776 175.900 -0.187 0.000 1.136 388 Y CA 1.671 59.541 58.100 -0.384 0.000 1.147 388 Y CB -0.569 37.605 38.460 -0.477 0.000 0.987 388 Y HN 0.315 nan 8.280 nan 0.000 0.509 389 S N -0.452 115.343 115.700 0.159 0.000 2.400 389 S HA -0.193 4.283 4.470 0.010 0.000 0.232 389 S C 2.073 176.727 174.600 0.090 0.000 1.025 389 S CA 1.277 59.556 58.200 0.132 0.000 0.993 389 S CB -0.632 62.639 63.200 0.119 0.000 0.808 389 S HN 0.587 nan 8.310 nan 0.000 0.478 390 A N -0.273 122.579 122.820 0.053 0.000 1.984 390 A HA 0.242 4.567 4.320 0.010 0.000 0.214 390 A C 2.218 179.828 177.584 0.043 0.000 1.173 390 A CA 1.136 53.216 52.037 0.072 0.000 0.673 390 A CB -0.356 18.697 19.000 0.087 0.000 0.830 390 A HN 0.511 nan 8.150 nan 0.000 0.453 391 S N -1.776 113.894 115.700 -0.049 0.000 2.486 391 S HA 0.036 4.512 4.470 0.010 0.000 0.220 391 S C 1.583 176.118 174.600 -0.109 0.000 1.011 391 S CA 0.339 58.493 58.200 -0.078 0.000 0.921 391 S CB -0.464 62.638 63.200 -0.163 0.000 0.785 391 S HN 0.619 nan 8.310 nan 0.000 0.517 392 Y N 1.890 121.978 120.300 -0.352 0.000 2.053 392 Y HA -0.326 4.229 4.550 0.010 0.000 0.277 392 Y C 1.968 177.693 175.900 -0.291 0.000 1.159 392 Y CA 1.836 59.652 58.100 -0.473 0.000 1.125 392 Y CB -0.541 37.506 38.460 -0.688 0.000 0.969 392 Y HN 0.207 nan 8.280 nan 0.000 0.492 393 Y N -0.739 119.628 120.300 0.111 0.000 2.200 393 Y HA -0.085 4.471 4.550 0.010 0.000 0.290 393 Y C -0.405 175.502 175.900 0.012 0.000 1.137 393 Y CA 1.196 59.327 58.100 0.052 0.000 1.163 393 Y CB -2.169 36.377 38.460 0.143 0.000 0.988 393 Y HN 0.205 nan 8.280 nan 0.000 0.518 394 P HA -0.116 nan 4.420 nan 0.000 0.218 394 P C 1.727 179.097 177.300 0.116 0.000 1.149 394 P CA 2.134 65.312 63.100 0.130 0.000 0.817 394 P CB 0.075 31.843 31.700 0.114 0.000 0.785 395 S N -0.998 114.746 115.700 0.073 0.000 2.355 395 S HA -0.156 4.320 4.470 0.010 0.000 0.222 395 S C 1.890 176.569 174.600 0.132 0.000 1.031 395 S CA 1.232 59.516 58.200 0.139 0.000 0.993 395 S CB -0.931 62.243 63.200 -0.042 0.000 0.859 395 S HN 0.162 nan 8.310 nan 0.000 0.453 396 M N 1.502 121.078 119.600 -0.040 0.000 2.149 396 M HA -0.180 4.306 4.480 0.010 0.000 0.261 396 M C 1.867 178.263 176.300 0.160 0.000 1.064 396 M CA 1.701 56.993 55.300 -0.014 0.000 1.102 396 M CB -0.254 32.270 32.600 -0.128 0.000 1.369 396 M HN 0.154 nan 8.290 nan 0.000 0.408 397 D N 0.656 121.157 120.400 0.169 0.000 2.106 397 D HA -0.197 4.449 4.640 0.010 0.000 0.191 397 D C 1.779 178.176 176.300 0.162 0.000 0.997 397 D CA 1.653 55.761 54.000 0.181 0.000 0.834 397 D CB -0.136 40.739 40.800 0.124 0.000 0.956 397 D HN 0.352 nan 8.370 nan 0.000 0.448 398 I N 0.683 121.311 120.570 0.097 0.000 2.315 398 I HA -0.174 4.002 4.170 0.010 0.000 0.248 398 I C 2.693 178.896 176.117 0.144 0.000 1.117 398 I CA 0.477 61.782 61.300 0.009 0.000 1.404 398 I CB -1.194 36.519 38.000 -0.478 0.000 1.071 398 I HN 0.133 nan 8.210 nan 0.000 0.419 399 L N -0.509 120.893 121.223 0.298 0.000 2.017 399 L HA -0.278 4.068 4.340 0.010 0.000 0.208 399 L C 2.729 179.866 176.870 0.445 0.000 1.073 399 L CA 1.458 56.574 54.840 0.461 0.000 0.745 399 L CB -0.848 41.471 42.059 0.433 0.000 0.894 399 L HN 0.167 nan 8.230 nan 0.000 0.432 400 Y N 1.087 121.477 120.300 0.149 0.000 2.128 400 Y HA -0.302 4.254 4.550 0.010 0.000 0.284 400 Y C 2.585 178.547 175.900 0.104 0.000 1.154 400 Y CA 1.915 60.059 58.100 0.074 0.000 1.149 400 Y CB -0.513 37.974 38.460 0.045 0.000 0.976 400 Y HN 0.331 nan 8.280 nan 0.000 0.505 401 E N -0.929 119.393 120.200 0.203 0.000 2.031 401 E HA -0.261 4.094 4.350 0.010 0.000 0.193 401 E C 2.559 179.239 176.600 0.133 0.000 0.994 401 E CA 1.709 58.184 56.400 0.126 0.000 0.800 401 E CB -0.603 29.209 29.700 0.188 0.000 0.752 401 E HN 0.492 nan 8.360 nan 0.000 0.447 402 C N 0.149 119.435 119.300 -0.025 0.000 2.413 402 C HA -0.190 4.276 4.460 0.010 0.000 0.276 402 C C 2.615 177.570 174.990 -0.057 0.000 1.236 402 C CA 1.284 60.025 59.018 -0.462 0.000 1.735 402 C CB -1.444 25.792 27.740 -0.839 0.000 2.031 402 C HN 0.699 nan 8.230 nan 0.000 0.474 403 Y N 1.673 121.991 120.300 0.030 0.000 2.128 403 Y HA -0.175 4.381 4.550 0.010 0.000 0.284 403 Y C 2.437 178.314 175.900 -0.040 0.000 1.154 403 Y CA 2.469 60.488 58.100 -0.134 0.000 1.149 403 Y CB -0.496 37.680 38.460 -0.474 0.000 0.976 403 Y HN 0.479 nan 8.280 nan 0.000 0.505 404 E N -0.557 119.759 120.200 0.193 0.000 2.150 404 E HA -0.196 4.160 4.350 0.010 0.000 0.193 404 E C 1.602 178.226 176.600 0.041 0.000 0.985 404 E CA 1.158 57.638 56.400 0.132 0.000 0.814 404 E CB -0.131 29.642 29.700 0.122 0.000 0.752 404 E HN 0.548 nan 8.360 nan 0.000 0.466 405 D N 0.207 120.638 120.400 0.052 0.000 2.178 405 D HA -0.091 4.555 4.640 0.010 0.000 0.202 405 D C 1.989 178.306 176.300 0.027 0.000 0.974 405 D CA 0.526 54.571 54.000 0.076 0.000 0.841 405 D CB 0.054 40.970 40.800 0.194 0.000 0.953 405 D HN 0.003 nan 8.370 nan 0.000 0.478 406 V N 1.005 120.894 119.914 -0.042 0.000 2.323 406 V HA -0.136 3.990 4.120 0.010 0.000 0.244 406 V C 2.433 178.502 176.094 -0.041 0.000 1.041 406 V CA 1.672 63.940 62.300 -0.054 0.000 1.025 406 V CB -0.599 31.157 31.823 -0.111 0.000 0.656 406 V HN 0.170 nan 8.190 nan 0.000 0.451 407 A N 0.581 123.313 122.820 -0.146 0.000 1.969 407 A HA -0.156 4.170 4.320 0.010 0.000 0.218 407 A C 2.485 180.082 177.584 0.021 0.000 1.169 407 A CA 1.896 53.894 52.037 -0.064 0.000 0.635 407 A CB -0.590 18.341 19.000 -0.116 0.000 0.810 407 A HN 0.665 nan 8.150 nan 0.000 0.445 408 S N -2.050 113.654 115.700 0.007 0.000 2.453 408 S HA 0.309 4.785 4.470 0.010 0.000 0.231 408 S C 1.574 176.169 174.600 -0.009 0.000 1.005 408 S CA 1.383 59.589 58.200 0.010 0.000 0.949 408 S CB -0.207 63.001 63.200 0.013 0.000 0.774 408 S HN 1.842 nan 8.310 nan 0.000 0.510 409 G N 0.068 108.853 108.800 -0.026 0.000 2.218 409 G HA2 -0.270 3.696 3.960 0.010 0.000 0.216 409 G HA3 -0.270 3.696 3.960 0.010 0.000 0.216 409 G C 1.063 175.929 174.900 -0.056 0.000 0.994 409 G CA 0.420 45.473 45.100 -0.078 0.000 0.637 409 G HN 0.496 nan 8.290 nan 0.000 0.505 410 S N 0.434 116.127 115.700 -0.011 0.000 2.353 410 S HA -0.098 4.378 4.470 0.010 0.000 0.222 410 S C 1.921 176.545 174.600 0.039 0.000 1.035 410 S CA 2.062 60.273 58.200 0.018 0.000 1.025 410 S CB -0.202 63.025 63.200 0.044 0.000 0.902 410 S HN 0.568 nan 8.310 nan 0.000 0.440 411 E N 1.186 121.425 120.200 0.064 0.000 2.077 411 E HA -0.043 4.313 4.350 0.010 0.000 0.193 411 E C 1.846 178.493 176.600 0.079 0.000 0.989 411 E CA 0.986 57.456 56.400 0.116 0.000 0.800 411 E CB -0.375 29.415 29.700 0.150 0.000 0.746 411 E HN 0.521 nan 8.360 nan 0.000 0.452 412 I N 0.085 120.625 120.570 -0.049 0.000 2.163 412 I HA -0.289 3.886 4.170 0.010 0.000 0.243 412 I C 2.497 178.594 176.117 -0.034 0.000 1.085 412 I CA 1.257 62.430 61.300 -0.211 0.000 1.347 412 I CB -0.244 37.382 38.000 -0.623 0.000 1.044 412 I HN 0.084 nan 8.210 nan 0.000 0.408 413 R N 1.232 121.719 120.500 -0.022 0.000 2.096 413 R HA -0.116 4.230 4.340 0.010 0.000 0.235 413 R C 2.267 178.599 176.300 0.054 0.000 1.127 413 R CA 1.955 58.076 56.100 0.035 0.000 0.968 413 R CB -0.713 29.596 30.300 0.015 0.000 0.861 413 R HN 0.215 nan 8.270 nan 0.000 0.440 414 S N -0.543 115.191 115.700 0.057 0.000 2.382 414 S HA -0.091 4.385 4.470 0.010 0.000 0.228 414 S C 1.911 176.546 174.600 0.059 0.000 1.027 414 S CA 1.282 59.513 58.200 0.052 0.000 0.991 414 S CB -0.232 63.010 63.200 0.069 0.000 0.823 414 S HN 0.147 nan 8.310 nan 0.000 0.469 415 V N 1.435 121.424 119.914 0.125 0.000 2.427 415 V HA -0.110 4.015 4.120 0.010 0.000 0.248 415 V C 2.296 178.424 176.094 0.055 0.000 1.051 415 V CA 1.215 63.592 62.300 0.129 0.000 1.048 415 V CB -0.653 31.343 31.823 0.288 0.000 0.666 415 V HN 0.339 nan 8.190 nan 0.000 0.456 416 V N -0.024 119.961 119.914 0.117 0.000 2.295 416 V HA -0.258 3.868 4.120 0.010 0.000 0.246 416 V C 2.292 178.365 176.094 -0.036 0.000 1.049 416 V CA 2.012 64.335 62.300 0.038 0.000 1.024 416 V CB -0.555 31.300 31.823 0.053 0.000 0.648 416 V HN 0.439 nan 8.190 nan 0.000 0.447 417 L N 0.079 121.288 121.223 -0.022 0.000 2.093 417 L HA -0.119 4.227 4.340 0.010 0.000 0.208 417 L C 2.771 179.568 176.870 -0.122 0.000 1.085 417 L CA 1.456 56.268 54.840 -0.047 0.000 0.755 417 L CB -0.930 41.116 42.059 -0.022 0.000 0.904 417 L HN 0.367 nan 8.230 nan 0.000 0.435 418 A N 0.688 123.413 122.820 -0.157 0.000 1.940 418 A HA -0.149 4.177 4.320 0.010 0.000 0.219 418 A C 2.412 179.570 177.584 -0.710 0.000 1.176 418 A CA 1.805 53.671 52.037 -0.285 0.000 0.631 418 A CB -1.209 17.681 19.000 -0.184 0.000 0.814 418 A HN 0.448 nan 8.150 nan 0.000 0.446 419 G N -0.579 107.829 108.800 -0.653 0.000 2.422 419 G HA2 -0.216 3.750 3.960 0.010 0.000 0.218 419 G HA3 -0.216 3.750 3.960 0.010 0.000 0.218 419 G C 1.741 176.350 174.900 -0.486 0.000 1.146 419 G CA 0.866 45.455 45.100 -0.851 0.000 0.769 419 G HN 0.604 nan 8.290 nan 0.000 0.547 420 R N -0.115 120.260 120.500 -0.208 0.000 2.115 420 R HA 0.099 4.444 4.340 0.010 0.000 0.226 420 R C 2.504 178.827 176.300 0.038 0.000 1.100 420 R CA 0.532 56.637 56.100 0.008 0.000 0.980 420 R CB -0.164 30.145 30.300 0.015 0.000 0.875 420 R HN 0.233 nan 8.270 nan 0.000 0.445 421 R N -0.059 120.396 120.500 -0.075 0.000 2.316 421 R HA -0.016 4.330 4.340 0.010 0.000 0.202 421 R C 1.039 177.427 176.300 0.147 0.000 1.029 421 R CA 0.477 56.612 56.100 0.059 0.000 1.018 421 R CB -0.011 30.325 30.300 0.060 0.000 0.888 421 R HN 0.134 nan 8.270 nan 0.000 0.471 422 F N -0.333 119.543 119.950 -0.123 0.000 2.451 422 F HA -0.015 4.517 4.527 0.009 0.000 0.299 422 F C 0.397 175.812 175.800 -0.641 0.000 1.101 422 F CA 0.141 57.893 58.000 -0.414 0.000 1.436 422 F CB -0.383 38.219 39.000 -0.663 0.000 1.074 422 F HN -0.128 nan 8.300 nan 0.000 0.553 423 Y N -0.891 119.526 120.300 0.195 0.000 2.562 423 Y HA 0.394 4.950 4.550 0.010 0.000 0.343 423 Y C 0.412 176.351 175.900 0.066 0.000 1.025 423 Y CA -2.028 56.132 58.100 0.099 0.000 1.082 423 Y CB 0.579 39.088 38.460 0.082 0.000 1.264 423 Y HN -0.201 nan 8.280 nan 0.000 0.478 424 E N 2.470 122.788 120.200 0.197 0.000 2.384 424 E HA 0.311 4.666 4.350 0.010 0.000 0.266 424 E C -0.812 175.855 176.600 0.112 0.000 1.012 424 E CA -0.203 56.263 56.400 0.110 0.000 0.901 424 E CB 0.673 30.410 29.700 0.062 0.000 0.967 424 E HN 0.549 nan 8.360 nan 0.000 0.435 425 K N 0.500 120.956 120.400 0.093 0.000 2.625 425 K HA 0.210 4.536 4.320 0.010 0.000 0.284 425 K C -0.716 175.922 176.600 0.064 0.000 0.984 425 K CA -0.883 55.448 56.287 0.073 0.000 0.865 425 K CB 1.103 33.650 32.500 0.079 0.000 1.468 425 K HN 0.385 nan 8.250 nan 0.000 0.407 426 E N -0.105 120.124 120.200 0.047 0.000 2.722 426 E HA -0.283 4.073 4.350 0.010 0.000 0.265 426 E C 0.559 177.184 176.600 0.042 0.000 1.081 426 E CA 0.888 57.312 56.400 0.040 0.000 0.781 426 E CB -1.838 27.887 29.700 0.042 0.000 1.372 426 E HN 1.181 nan 8.360 nan 0.000 0.423 427 G N -0.458 108.367 108.800 0.041 0.000 2.153 427 G HA2 -0.327 3.639 3.960 0.010 0.000 0.252 427 G HA3 -0.327 3.639 3.960 0.010 0.000 0.252 427 G C 0.177 175.108 174.900 0.051 0.000 0.994 427 G CA 0.768 45.891 45.100 0.038 0.000 0.698 427 G HN 0.280 nan 8.290 nan 0.000 0.521 428 L N -0.066 121.199 121.223 0.071 0.000 2.322 428 L HA 0.601 4.947 4.340 0.010 0.000 0.269 428 L C -1.844 175.076 176.870 0.084 0.000 1.012 428 L CA -2.612 52.293 54.840 0.109 0.000 0.815 428 L CB 1.704 43.860 42.059 0.161 0.000 1.295 428 L HN -0.123 nan 8.230 nan 0.000 0.438 429 P HA 0.200 nan 4.420 nan 0.000 0.274 429 P C -1.161 175.967 177.300 -0.287 0.000 1.256 429 P CA -0.455 62.536 63.100 -0.182 0.000 0.795 429 P CB 0.591 32.057 31.700 -0.389 0.000 1.038 430 A N 0.686 123.293 122.820 -0.355 0.000 2.316 430 A HA 0.548 4.874 4.320 0.010 0.000 0.284 430 A C -0.864 176.383 177.584 -0.561 0.000 1.115 430 A CA -0.131 51.762 52.037 -0.240 0.000 0.812 430 A CB -0.442 18.487 19.000 -0.119 0.000 1.064 430 A HN 0.427 nan 8.150 nan 0.000 0.489 431 F N 3.046 123.022 119.950 0.043 0.000 2.622 431 F HA 0.285 4.818 4.527 0.010 0.000 0.338 431 F C -1.996 173.858 175.800 0.090 0.000 1.334 431 F CA -1.751 56.281 58.000 0.052 0.000 1.179 431 F CB 1.205 40.242 39.000 0.061 0.000 1.471 431 F HN 0.378 nan 8.300 nan 0.000 0.576 432 P HA 0.126 nan 4.420 nan 0.000 0.272 432 P C 0.033 177.249 177.300 -0.140 0.000 1.240 432 P CA -0.334 62.609 63.100 -0.261 0.000 0.791 432 P CB 1.040 32.533 31.700 -0.344 0.000 0.978 433 M N 0.641 120.074 119.600 -0.278 0.000 2.249 433 M HA 0.183 4.668 4.480 0.010 0.000 0.340 433 M C 1.234 177.489 176.300 -0.076 0.000 1.166 433 M CA 0.650 55.895 55.300 -0.092 0.000 1.115 433 M CB 0.068 32.604 32.600 -0.106 0.000 1.606 433 M HN 0.480 nan 8.290 nan 0.000 0.448 434 G N 2.485 111.276 108.800 -0.015 0.000 2.568 434 G HA2 0.442 4.407 3.960 0.010 0.000 0.293 434 G HA3 0.442 4.407 3.960 0.010 0.000 0.293 434 G C -0.841 174.046 174.900 -0.021 0.000 1.347 434 G CA -0.807 44.285 45.100 -0.013 0.000 1.039 434 G HN 0.625 nan 8.290 nan 0.000 0.523 435 K N -0.238 120.153 120.400 -0.015 0.000 2.174 435 K HA 0.301 4.626 4.320 0.010 0.000 0.275 435 K C 0.676 177.269 176.600 -0.011 0.000 1.015 435 K CA -0.195 56.077 56.287 -0.025 0.000 0.933 435 K CB 1.811 34.299 32.500 -0.020 0.000 1.025 435 K HN 0.485 nan 8.250 nan 0.000 0.463 436 I N -1.326 119.214 120.570 -0.051 0.000 4.082 436 I HA 0.136 4.312 4.170 0.010 0.000 0.337 436 I C 0.147 176.188 176.117 -0.127 0.000 1.352 436 I CA -0.192 61.085 61.300 -0.038 0.000 1.097 436 I CB 0.306 38.274 38.000 -0.054 0.000 1.048 436 I HN 0.434 nan 8.210 nan 0.000 0.393 437 D N 0.105 120.418 120.400 -0.144 0.000 2.623 437 D HA 0.055 4.700 4.640 0.010 0.000 0.252 437 D C 0.888 177.253 176.300 0.108 0.000 1.294 437 D CA -0.109 53.791 54.000 -0.167 0.000 0.824 437 D CB 0.179 40.781 40.800 -0.330 0.000 1.070 437 D HN 0.237 nan 8.370 nan 0.000 0.487 438 Q N 0.398 120.269 119.800 0.118 0.000 2.219 438 Q HA 0.129 4.475 4.340 0.010 0.000 0.209 438 Q C 0.526 176.600 176.000 0.125 0.000 0.854 438 Q CA 0.274 56.139 55.803 0.103 0.000 0.960 438 Q CB 0.929 29.699 28.738 0.054 0.000 1.116 438 Q HN 0.486 nan 8.270 nan 0.000 0.500 439 T N -2.819 111.855 114.554 0.199 0.000 2.816 439 T HA 0.294 4.650 4.350 0.010 0.000 0.282 439 T C 1.205 175.946 174.700 0.067 0.000 0.993 439 T CA -0.689 61.499 62.100 0.145 0.000 0.994 439 T CB 1.938 70.921 68.868 0.191 0.000 1.025 439 T HN 0.076 nan 8.240 nan 0.000 0.529 440 R N 0.310 120.814 120.500 0.008 0.000 2.133 440 R HA -0.217 4.129 4.340 0.010 0.000 0.245 440 R C 2.465 178.641 176.300 -0.207 0.000 1.137 440 R CA 2.305 58.380 56.100 -0.042 0.000 0.947 440 R CB -0.574 29.738 30.300 0.021 0.000 0.865 440 R HN 0.886 nan 8.270 nan 0.000 0.437 441 M N -0.434 118.879 119.600 -0.478 0.000 2.106 441 M HA -0.226 4.260 4.480 0.010 0.000 0.259 441 M C 1.461 177.189 176.300 -0.954 0.000 1.068 441 M CA 2.164 56.782 55.300 -1.136 0.000 1.100 441 M CB -0.304 31.332 32.600 -1.607 0.000 1.351 441 M HN 0.300 nan 8.290 nan 0.000 0.404 442 W N 0.576 121.784 121.300 -0.154 0.000 2.518 442 W HA -0.006 4.661 4.660 0.010 0.000 0.273 442 W C 2.273 178.699 176.519 -0.154 0.000 1.247 442 W CA -0.017 57.270 57.345 -0.096 0.000 1.288 442 W CB -0.181 29.253 29.460 -0.043 0.000 1.107 442 W HN 0.071 nan 8.180 nan 0.000 0.586 443 K N 0.415 120.803 120.400 -0.021 0.000 2.057 443 K HA -0.092 4.234 4.320 0.010 0.000 0.206 443 K C 1.847 178.362 176.600 -0.142 0.000 1.050 443 K CA 1.020 57.278 56.287 -0.049 0.000 0.935 443 K CB -1.114 31.370 32.500 -0.026 0.000 0.715 443 K HN 0.130 nan 8.250 nan 0.000 0.439 444 V N 0.883 120.669 119.914 -0.214 0.000 2.343 444 V HA -0.189 3.937 4.120 0.010 0.000 0.247 444 V C 2.443 178.231 176.094 -0.510 0.000 1.051 444 V CA 2.170 64.318 62.300 -0.253 0.000 1.036 444 V CB -1.087 30.645 31.823 -0.152 0.000 0.654 444 V HN 0.411 nan 8.190 nan 0.000 0.451 445 G N -0.471 107.828 108.800 -0.835 0.000 2.442 445 G HA2 -0.261 3.704 3.960 0.010 0.000 0.219 445 G HA3 -0.261 3.704 3.960 0.010 0.000 0.219 445 G C 1.436 176.041 174.900 -0.491 0.000 1.141 445 G CA 0.974 45.316 45.100 -1.263 0.000 0.763 445 G HN 0.590 nan 8.290 nan 0.000 0.554 446 E N 0.040 120.089 120.200 -0.252 0.000 2.110 446 E HA -0.108 4.248 4.350 0.010 0.000 0.193 446 E C 2.533 179.043 176.600 -0.150 0.000 0.988 446 E CA 0.725 57.038 56.400 -0.146 0.000 0.804 446 E CB -0.021 29.626 29.700 -0.089 0.000 0.745 446 E HN 0.150 nan 8.360 nan 0.000 0.458 447 K N 0.655 120.953 120.400 -0.170 0.000 2.025 447 K HA -0.077 4.248 4.320 0.010 0.000 0.207 447 K C 2.226 178.750 176.600 -0.126 0.000 1.049 447 K CA 0.623 56.834 56.287 -0.126 0.000 0.933 447 K CB -0.508 31.927 32.500 -0.108 0.000 0.714 447 K HN 0.035 nan 8.250 nan 0.000 0.438 448 V N 1.544 121.346 119.914 -0.187 0.000 2.287 448 V HA -0.256 3.869 4.120 0.010 0.000 0.248 448 V C 2.441 178.484 176.094 -0.086 0.000 1.053 448 V CA 1.777 64.001 62.300 -0.127 0.000 1.027 448 V CB -0.410 31.314 31.823 -0.165 0.000 0.646 448 V HN 0.315 nan 8.190 nan 0.000 0.447 449 R N 0.615 121.047 120.500 -0.114 0.000 2.115 449 R HA -0.110 4.236 4.340 0.010 0.000 0.230 449 R C 2.549 178.810 176.300 -0.065 0.000 1.111 449 R CA 1.495 57.545 56.100 -0.083 0.000 0.976 449 R CB -0.536 29.708 30.300 -0.094 0.000 0.870 449 R HN 0.707 nan 8.270 nan 0.000 0.445 450 S N 0.535 116.193 115.700 -0.070 0.000 2.442 450 S HA -0.086 4.390 4.470 0.010 0.000 0.236 450 S C 1.769 176.347 174.600 -0.036 0.000 1.007 450 S CA 1.213 59.381 58.200 -0.053 0.000 0.965 450 S CB -0.142 63.026 63.200 -0.055 0.000 0.773 450 S HN 0.260 nan 8.310 nan 0.000 0.504 451 V N -2.256 117.638 119.914 -0.033 0.000 3.253 451 V HA 0.471 4.597 4.120 0.010 0.000 0.320 451 V C 0.435 176.524 176.094 -0.008 0.000 1.442 451 V CA -0.727 61.562 62.300 -0.018 0.000 1.097 451 V CB -0.777 31.036 31.823 -0.017 0.000 1.008 451 V HN 0.350 nan 8.190 nan 0.000 0.463 452 R N 3.291 123.785 120.500 -0.010 0.000 2.347 452 R HA 0.406 4.752 4.340 0.010 0.000 0.304 452 R C -2.045 174.265 176.300 0.017 0.000 1.072 452 R CA -1.178 54.926 56.100 0.006 0.000 0.980 452 R CB 0.755 31.053 30.300 -0.004 0.000 0.986 452 R HN 0.402 nan 8.270 nan 0.000 0.448 453 P HA 0.104 nan 4.420 nan 0.000 0.274 453 P C -1.048 176.280 177.300 0.045 0.000 1.237 453 P CA -0.453 62.666 63.100 0.031 0.000 0.793 453 P CB 0.910 32.629 31.700 0.031 0.000 0.977 454 A N 0.756 123.600 122.820 0.040 0.000 2.477 454 A HA 0.447 4.773 4.320 0.010 0.000 0.246 454 A C 1.423 179.039 177.584 0.054 0.000 1.078 454 A CA 0.590 52.656 52.037 0.048 0.000 0.770 454 A CB -1.163 17.859 19.000 0.036 0.000 1.011 454 A HN 0.944 nan 8.150 nan 0.000 0.494 455 G N 1.243 110.083 108.800 0.066 0.000 2.205 455 G HA2 -0.232 3.734 3.960 0.010 0.000 0.261 455 G HA3 -0.232 3.734 3.960 0.010 0.000 0.261 455 G C 0.194 175.137 174.900 0.071 0.000 0.980 455 G CA 0.390 45.524 45.100 0.056 0.000 0.632 455 G HN 1.042 nan 8.290 nan 0.000 0.533 456 D N 0.372 120.832 120.400 0.100 0.000 2.417 456 D HA 0.281 4.927 4.640 0.010 0.000 0.250 456 D C 0.642 177.052 176.300 0.183 0.000 1.166 456 D CA -0.036 54.036 54.000 0.119 0.000 0.881 456 D CB 0.698 41.565 40.800 0.112 0.000 1.164 456 D HN 0.048 nan 8.370 nan 0.000 0.467 457 L N 3.509 124.812 121.223 0.133 0.000 3.066 457 L HA 0.287 4.633 4.340 0.010 0.000 0.265 457 L C 0.978 177.939 176.870 0.152 0.000 1.232 457 L CA 0.289 55.198 54.840 0.116 0.000 1.031 457 L CB 0.008 42.069 42.059 0.004 0.000 1.379 457 L HN 0.777 nan 8.230 nan 0.000 0.563 458 G N 0.826 109.729 108.800 0.171 0.000 2.855 458 G HA2 -0.167 3.799 3.960 0.010 0.000 0.352 458 G HA3 -0.167 3.799 3.960 0.010 0.000 0.352 458 G C -2.642 172.320 174.900 0.105 0.000 1.415 458 G CA -0.544 44.639 45.100 0.138 0.000 0.871 458 G HN 0.129 nan 8.290 nan 0.000 0.543 459 P HA 0.528 nan 4.420 nan 0.000 0.282 459 P C -0.703 176.675 177.300 0.130 0.000 1.259 459 P CA -0.703 62.460 63.100 0.105 0.000 0.826 459 P CB 1.635 33.397 31.700 0.103 0.000 1.064 460 L N 3.138 124.441 121.223 0.133 0.000 2.314 460 L HA 0.332 4.677 4.340 0.010 0.000 0.275 460 L C -1.105 175.883 176.870 0.196 0.000 1.068 460 L CA -0.907 54.021 54.840 0.147 0.000 0.894 460 L CB -0.777 41.343 42.059 0.102 0.000 1.275 460 L HN 0.222 nan 8.230 nan 0.000 0.432 461 Y N 7.499 127.855 120.300 0.092 0.000 2.477 461 Y HA 0.386 4.942 4.550 0.010 0.000 0.349 461 Y C -1.687 174.311 175.900 0.164 0.000 0.977 461 Y CA -2.154 56.005 58.100 0.099 0.000 1.214 461 Y CB 0.959 39.471 38.460 0.086 0.000 1.124 461 Y HN 0.587 nan 8.280 nan 0.000 0.521 462 P HA -0.282 nan 4.420 nan 0.000 0.216 462 P C 1.484 178.863 177.300 0.132 0.000 1.154 462 P CA 1.651 64.801 63.100 0.083 0.000 0.865 462 P CB -0.030 31.677 31.700 0.011 0.000 0.789 463 F N 0.018 119.885 119.950 -0.138 0.000 2.102 463 F HA -0.204 4.329 4.527 0.010 0.000 0.298 463 F C 2.109 178.018 175.800 0.181 0.000 1.105 463 F CA 1.851 59.872 58.000 0.034 0.000 1.239 463 F CB -1.008 38.041 39.000 0.081 0.000 0.991 463 F HN -0.126 nan 8.300 nan 0.000 0.474 464 T N 0.300 115.170 114.554 0.526 0.000 2.746 464 T HA -0.190 4.165 4.350 0.010 0.000 0.267 464 T C 2.188 176.997 174.700 0.182 0.000 1.039 464 T CA 1.323 63.658 62.100 0.390 0.000 1.142 464 T CB -0.792 68.361 68.868 0.475 0.000 0.866 464 T HN 0.363 nan 8.240 nan 0.000 0.444 465 A N 1.369 124.309 122.820 0.201 0.000 1.933 465 A HA 0.099 4.425 4.320 0.010 0.000 0.218 465 A C 2.627 180.186 177.584 -0.042 0.000 1.175 465 A CA 1.867 54.046 52.037 0.236 0.000 0.628 465 A CB -1.347 17.901 19.000 0.413 0.000 0.814 465 A HN 0.515 nan 8.150 nan 0.000 0.444 466 G N -0.569 107.944 108.800 -0.479 0.000 2.418 466 G HA2 -0.103 3.863 3.960 0.010 0.000 0.217 466 G HA3 -0.103 3.863 3.960 0.010 0.000 0.217 466 G C 1.506 176.021 174.900 -0.641 0.000 1.158 466 G CA 1.292 45.686 45.100 -1.176 0.000 0.771 466 G HN 0.326 nan 8.290 nan 0.000 0.545 467 V N -0.235 119.424 119.914 -0.424 0.000 2.270 467 V HA -0.175 3.951 4.120 0.010 0.000 0.245 467 V C 2.269 178.268 176.094 -0.159 0.000 1.043 467 V CA 1.737 63.867 62.300 -0.283 0.000 1.014 467 V CB -0.780 30.947 31.823 -0.161 0.000 0.645 467 V HN 0.432 nan 8.190 nan 0.000 0.447 468 Y N 0.883 121.091 120.300 -0.153 0.000 2.128 468 Y HA -0.228 4.327 4.550 0.010 0.000 0.284 468 Y C 2.405 178.258 175.900 -0.079 0.000 1.154 468 Y CA 1.963 60.014 58.100 -0.082 0.000 1.149 468 Y CB -0.366 38.096 38.460 0.004 0.000 0.976 468 Y HN 0.038 nan 8.280 nan 0.000 0.505 469 V N 0.197 120.099 119.914 -0.019 0.000 2.515 469 V HA -0.272 3.854 4.120 0.010 0.000 0.250 469 V C 2.581 178.567 176.094 -0.179 0.000 1.058 469 V CA 1.478 63.774 62.300 -0.008 0.000 1.064 469 V CB -1.470 30.523 31.823 0.282 0.000 0.675 469 V HN 0.556 nan 8.190 nan 0.000 0.461 470 A N -0.260 122.290 122.820 -0.449 0.000 1.902 470 A HA -0.177 4.148 4.320 0.010 0.000 0.217 470 A C 2.220 179.538 177.584 -0.443 0.000 1.181 470 A CA 1.951 53.499 52.037 -0.815 0.000 0.623 470 A CB -0.487 17.974 19.000 -0.898 0.000 0.818 470 A HN 0.483 nan 8.150 nan 0.000 0.443 471 L N -1.179 119.824 121.223 -0.367 0.000 2.093 471 L HA -0.106 4.240 4.340 0.010 0.000 0.208 471 L C 2.644 179.330 176.870 -0.307 0.000 1.085 471 L CA 1.717 56.360 54.840 -0.328 0.000 0.755 471 L CB -0.174 41.690 42.059 -0.326 0.000 0.904 471 L HN 0.581 nan 8.230 nan 0.000 0.435 472 M N -1.296 118.105 119.600 -0.331 0.000 2.086 472 M HA -0.257 4.228 4.480 0.010 0.000 0.261 472 M C 2.135 178.384 176.300 -0.084 0.000 1.067 472 M CA 1.784 56.937 55.300 -0.244 0.000 1.116 472 M CB 0.022 32.464 32.600 -0.263 0.000 1.348 472 M HN 0.229 nan 8.290 nan 0.000 0.407 473 M N 0.079 119.676 119.600 -0.004 0.000 2.175 473 M HA -0.079 4.407 4.480 0.010 0.000 0.264 473 M C 2.436 178.793 176.300 0.095 0.000 1.063 473 M CA 1.734 57.125 55.300 0.151 0.000 1.119 473 M CB -1.661 31.162 32.600 0.371 0.000 1.377 473 M HN 0.489 nan 8.290 nan 0.000 0.415 474 A N -0.261 122.474 122.820 -0.141 0.000 1.902 474 A HA -0.229 4.096 4.320 0.010 0.000 0.217 474 A C 2.143 179.635 177.584 -0.154 0.000 1.181 474 A CA 1.919 53.706 52.037 -0.417 0.000 0.623 474 A CB -0.806 17.762 19.000 -0.719 0.000 0.818 474 A HN 0.611 nan 8.150 nan 0.000 0.443 475 Q N -0.323 119.432 119.800 -0.075 0.000 2.084 475 Q HA -0.136 4.210 4.340 0.010 0.000 0.202 475 Q C 1.908 177.944 176.000 0.059 0.000 0.978 475 Q CA 1.723 57.568 55.803 0.070 0.000 0.844 475 Q CB -0.280 28.459 28.738 0.002 0.000 0.898 475 Q HN 0.692 nan 8.270 nan 0.000 0.426 476 I N 0.637 121.214 120.570 0.013 0.000 2.208 476 I HA -0.266 3.910 4.170 0.010 0.000 0.245 476 I C 2.393 178.486 176.117 -0.041 0.000 1.097 476 I CA 1.472 62.772 61.300 -0.001 0.000 1.363 476 I CB -0.228 37.793 38.000 0.035 0.000 1.051 476 I HN 0.323 nan 8.210 nan 0.000 0.413 477 E N 1.333 121.524 120.200 -0.016 0.000 2.072 477 E HA -0.191 4.164 4.350 0.010 0.000 0.191 477 E C 2.119 178.637 176.600 -0.137 0.000 0.985 477 E CA 1.367 57.746 56.400 -0.036 0.000 0.801 477 E CB -0.070 29.663 29.700 0.056 0.000 0.750 477 E HN 0.264 nan 8.360 nan 0.000 0.452 478 I N 0.650 121.116 120.570 -0.173 0.000 2.179 478 I HA -0.259 3.917 4.170 0.010 0.000 0.242 478 I C 2.380 178.244 176.117 -0.422 0.000 1.088 478 I CA 1.194 62.300 61.300 -0.324 0.000 1.357 478 I CB -1.023 36.811 38.000 -0.278 0.000 1.051 478 I HN 0.257 nan 8.210 nan 0.000 0.409 479 L N -0.183 120.856 121.223 -0.307 0.000 2.083 479 L HA -0.205 4.141 4.340 0.010 0.000 0.209 479 L C 2.807 179.573 176.870 -0.174 0.000 1.083 479 L CA 1.173 55.855 54.840 -0.263 0.000 0.752 479 L CB -0.520 41.442 42.059 -0.162 0.000 0.899 479 L HN 0.217 nan 8.230 nan 0.000 0.433 480 R N -0.098 120.276 120.500 -0.210 0.000 2.062 480 R HA -0.115 4.231 4.340 0.010 0.000 0.231 480 R C 2.257 178.435 176.300 -0.204 0.000 1.136 480 R CA 0.995 56.956 56.100 -0.231 0.000 0.948 480 R CB -0.138 30.036 30.300 -0.209 0.000 0.845 480 R HN 0.164 nan 8.270 nan 0.000 0.430 481 K N 0.640 120.914 120.400 -0.211 0.000 2.283 481 K HA -0.065 4.260 4.320 0.010 0.000 0.202 481 K C 1.411 177.866 176.600 -0.242 0.000 1.048 481 K CA 0.866 57.029 56.287 -0.206 0.000 0.948 481 K CB 0.126 32.493 32.500 -0.222 0.000 0.742 481 K HN 0.016 nan 8.250 nan 0.000 0.458 482 K N -0.190 120.018 120.400 -0.319 0.000 2.417 482 K HA 0.071 4.397 4.320 0.010 0.000 0.196 482 K C 0.673 177.113 176.600 -0.266 0.000 1.023 482 K CA 0.388 56.464 56.287 -0.351 0.000 1.122 482 K CB 0.410 32.440 32.500 -0.783 0.000 0.850 482 K HN 0.335 nan 8.250 nan 0.000 0.521 483 G N 1.922 110.580 108.800 -0.236 0.000 2.137 483 G HA2 -0.213 3.753 3.960 0.010 0.000 0.237 483 G HA3 -0.213 3.753 3.960 0.010 0.000 0.237 483 G C -0.111 174.588 174.900 -0.335 0.000 1.002 483 G CA -0.122 44.820 45.100 -0.263 0.000 0.702 483 G HN 0.417 nan 8.290 nan 0.000 0.515 484 H N 0.688 119.659 119.070 -0.166 0.000 2.505 484 H HA 0.524 5.086 4.556 0.010 0.000 0.351 484 H C 1.127 176.348 175.328 -0.179 0.000 1.151 484 H CA 0.391 56.366 56.048 -0.122 0.000 1.339 484 H CB 1.509 31.219 29.762 -0.087 0.000 1.483 484 H HN 0.481 nan 8.280 nan 0.000 0.558 485 S N 1.155 116.862 115.700 0.012 0.000 2.603 485 S HA 0.002 4.478 4.470 0.010 0.000 0.268 485 S C 1.028 175.583 174.600 -0.074 0.000 1.317 485 S CA -0.531 57.647 58.200 -0.037 0.000 1.012 485 S CB 0.548 63.791 63.200 0.073 0.000 0.926 485 S HN 0.530 nan 8.310 nan 0.000 0.539 486 Y N 1.511 121.783 120.300 -0.047 0.000 2.224 486 Y HA -0.101 4.455 4.550 0.010 0.000 0.289 486 Y C 3.009 178.853 175.900 -0.095 0.000 1.146 486 Y CA 1.886 59.958 58.100 -0.045 0.000 1.182 486 Y CB -0.707 37.746 38.460 -0.012 0.000 0.983 486 Y HN 0.717 nan 8.280 nan 0.000 0.524 487 S N -0.472 115.223 115.700 -0.009 0.000 2.368 487 S HA -0.248 4.228 4.470 0.010 0.000 0.225 487 S C 1.993 176.213 174.600 -0.635 0.000 1.030 487 S CA 1.572 59.584 58.200 -0.313 0.000 0.999 487 S CB -0.260 62.690 63.200 -0.417 0.000 0.844 487 S HN 0.548 nan 8.310 nan 0.000 0.459 488 E N 0.701 120.679 120.200 -0.371 0.000 2.047 488 E HA -0.083 4.272 4.350 0.010 0.000 0.191 488 E C 1.979 178.558 176.600 -0.036 0.000 0.987 488 E CA 0.933 57.288 56.400 -0.075 0.000 0.799 488 E CB -0.164 29.680 29.700 0.240 0.000 0.752 488 E HN 0.453 nan 8.360 nan 0.000 0.449 489 I N 0.905 121.449 120.570 -0.043 0.000 2.127 489 I HA -0.321 3.855 4.170 0.010 0.000 0.241 489 I C 2.393 178.509 176.117 -0.002 0.000 1.075 489 I CA 1.206 62.481 61.300 -0.041 0.000 1.334 489 I CB -0.288 37.642 38.000 -0.116 0.000 1.040 489 I HN 0.230 nan 8.210 nan 0.000 0.405 490 I N 0.490 121.070 120.570 0.017 0.000 2.226 490 I HA -0.299 3.877 4.170 0.010 0.000 0.245 490 I C 2.297 178.431 176.117 0.029 0.000 1.100 490 I CA 1.344 62.673 61.300 0.049 0.000 1.374 490 I CB -0.559 37.493 38.000 0.087 0.000 1.057 490 I HN 0.334 nan 8.210 nan 0.000 0.413 491 N N 0.481 119.172 118.700 -0.015 0.000 2.142 491 N HA -0.201 4.545 4.740 0.010 0.000 0.186 491 N C 1.847 177.380 175.510 0.037 0.000 1.023 491 N CA 1.224 54.284 53.050 0.018 0.000 0.852 491 N CB -0.070 38.436 38.487 0.033 0.000 0.998 491 N HN 0.290 nan 8.380 nan 0.000 0.424 492 E N 0.552 120.775 120.200 0.039 0.000 2.274 492 E HA 0.050 4.406 4.350 0.010 0.000 0.194 492 E C 1.152 177.749 176.600 -0.004 0.000 0.996 492 E CA 0.879 57.296 56.400 0.028 0.000 0.840 492 E CB 0.160 29.889 29.700 0.048 0.000 0.772 492 E HN 0.134 nan 8.360 nan 0.000 0.491 493 S N -1.785 113.917 115.700 0.003 0.000 2.520 493 S HA 0.169 4.645 4.470 0.010 0.000 0.219 493 S C 1.210 175.806 174.600 -0.008 0.000 1.028 493 S CA 0.226 58.414 58.200 -0.019 0.000 0.921 493 S CB 1.070 64.268 63.200 -0.003 0.000 0.844 493 S HN 0.101 nan 8.310 nan 0.000 0.495 494 V N 0.898 120.831 119.914 0.032 0.000 3.449 494 V HA 0.250 4.376 4.120 0.010 0.000 0.208 494 V C 1.733 177.876 176.094 0.083 0.000 1.269 494 V CA -0.026 62.314 62.300 0.066 0.000 1.301 494 V CB -0.725 31.151 31.823 0.088 0.000 1.306 494 V HN 0.240 nan 8.190 nan 0.000 0.531 495 I N 1.054 121.672 120.570 0.079 0.000 2.118 495 I HA -0.307 3.869 4.170 0.010 0.000 0.241 495 I C 2.566 178.724 176.117 0.069 0.000 1.070 495 I CA 2.506 63.855 61.300 0.081 0.000 1.327 495 I CB -0.313 37.736 38.000 0.081 0.000 1.034 495 I HN 0.505 nan 8.210 nan 0.000 0.405 496 E N 1.189 121.419 120.200 0.050 0.000 2.085 496 E HA -0.269 4.087 4.350 0.010 0.000 0.194 496 E C 2.261 178.894 176.600 0.054 0.000 0.994 496 E CA 1.444 57.867 56.400 0.038 0.000 0.801 496 E CB -0.057 29.651 29.700 0.014 0.000 0.743 496 E HN 0.499 nan 8.360 nan 0.000 0.453 497 A N 0.682 123.542 122.820 0.067 0.000 1.883 497 A HA -0.181 4.145 4.320 0.010 0.000 0.217 497 A C 2.444 180.106 177.584 0.130 0.000 1.186 497 A CA 2.147 54.245 52.037 0.103 0.000 0.624 497 A CB -0.958 18.123 19.000 0.134 0.000 0.822 497 A HN 0.353 nan 8.150 nan 0.000 0.444 498 V N -2.889 117.104 119.914 0.131 0.000 2.649 498 V HA -0.040 4.086 4.120 0.010 0.000 0.248 498 V C 1.451 177.605 176.094 0.100 0.000 1.054 498 V CA 2.193 64.566 62.300 0.123 0.000 1.073 498 V CB -0.557 31.345 31.823 0.132 0.000 0.699 498 V HN 0.349 nan 8.190 nan 0.000 0.463 499 D N -0.179 120.278 120.400 0.095 0.000 2.355 499 D HA 0.121 4.767 4.640 0.010 0.000 0.206 499 D C 2.155 178.521 176.300 0.110 0.000 1.010 499 D CA 1.403 55.456 54.000 0.088 0.000 0.875 499 D CB 0.976 41.822 40.800 0.076 0.000 0.966 499 D HN 0.548 nan 8.370 nan 0.000 0.512 500 S N -0.929 114.841 115.700 0.116 0.000 2.811 500 S HA 0.157 4.633 4.470 0.010 0.000 0.237 500 S C 1.783 176.510 174.600 0.211 0.000 1.038 500 S CA -0.136 58.150 58.200 0.143 0.000 0.881 500 S CB -0.155 63.076 63.200 0.052 0.000 0.815 500 S HN -0.001 nan 8.310 nan 0.000 0.582 501 L N 1.855 123.157 121.223 0.131 0.000 2.071 501 L HA 0.116 4.462 4.340 0.010 0.000 0.201 501 L C 2.304 179.310 176.870 0.227 0.000 1.076 501 L CA 0.843 55.758 54.840 0.126 0.000 0.755 501 L CB -0.874 41.206 42.059 0.034 0.000 0.915 501 L HN 0.244 nan 8.230 nan 0.000 0.445 502 N N 0.192 118.998 118.700 0.176 0.000 2.137 502 N HA -0.158 4.588 4.740 0.010 0.000 0.190 502 N C -0.782 174.852 175.510 0.206 0.000 1.017 502 N CA 1.523 54.673 53.050 0.167 0.000 0.859 502 N CB -1.450 37.106 38.487 0.114 0.000 1.002 502 N HN 0.208 nan 8.380 nan 0.000 0.428 503 P HA -0.079 nan 4.420 nan 0.000 0.218 503 P C 1.101 178.471 177.300 0.116 0.000 1.148 503 P CA 0.921 64.093 63.100 0.121 0.000 0.822 503 P CB -0.084 31.650 31.700 0.057 0.000 0.784 504 F N -1.879 118.159 119.950 0.146 0.000 2.206 504 F HA -0.014 4.519 4.527 0.010 0.000 0.298 504 F C 2.509 178.482 175.800 0.288 0.000 1.090 504 F CA 1.170 59.283 58.000 0.188 0.000 1.323 504 F CB -0.923 38.048 39.000 -0.048 0.000 1.028 504 F HN -0.149 nan 8.300 nan 0.000 0.492 505 M N -1.035 118.773 119.600 0.347 0.000 2.200 505 M HA -0.205 4.281 4.480 0.010 0.000 0.265 505 M C 2.503 178.959 176.300 0.259 0.000 1.066 505 M CA 1.577 57.029 55.300 0.253 0.000 1.127 505 M CB -0.473 32.230 32.600 0.172 0.000 1.379 505 M HN 0.179 nan 8.290 nan 0.000 0.420 506 H N 0.060 119.228 119.070 0.164 0.000 2.387 506 H HA -0.088 4.473 4.556 0.010 0.000 0.299 506 H C 1.748 177.151 175.328 0.125 0.000 1.090 506 H CA 1.868 57.996 56.048 0.134 0.000 1.332 506 H CB 0.137 29.952 29.762 0.088 0.000 1.386 506 H HN 0.523 nan 8.280 nan 0.000 0.516 507 A N 0.539 123.481 122.820 0.205 0.000 1.873 507 A HA -0.072 4.254 4.320 0.010 0.000 0.215 507 A C 2.089 179.660 177.584 -0.022 0.000 1.186 507 A CA 1.448 53.553 52.037 0.113 0.000 0.616 507 A CB -0.038 19.075 19.000 0.188 0.000 0.823 507 A HN 0.396 nan 8.150 nan 0.000 0.442 508 R N -2.222 118.295 120.500 0.029 0.000 2.490 508 R HA 0.366 4.712 4.340 0.010 0.000 0.410 508 R C 0.131 176.436 176.300 0.009 0.000 0.876 508 R CA 0.429 56.438 56.100 -0.152 0.000 1.061 508 R CB 0.156 30.022 30.300 -0.722 0.000 1.553 508 R HN 0.989 nan 8.270 nan 0.000 0.593 509 G N -0.264 108.625 108.800 0.149 0.000 2.757 509 G HA2 -0.278 3.688 3.960 0.010 0.000 0.638 509 G HA3 -0.278 3.688 3.960 0.010 0.000 0.638 509 G C 0.393 175.221 174.900 -0.120 0.000 1.344 509 G CA -0.334 44.848 45.100 0.137 0.000 0.855 509 G HN 0.051 nan 8.290 nan 0.000 0.537 510 V N 0.313 119.816 119.914 -0.685 0.000 2.392 510 V HA -0.103 4.023 4.120 0.010 0.000 0.249 510 V C 2.956 178.777 176.094 -0.455 0.000 1.059 510 V CA 3.743 65.597 62.300 -0.743 0.000 1.051 510 V CB -0.359 30.591 31.823 -1.455 0.000 0.658 510 V HN 1.641 nan 8.190 nan 0.000 0.455 511 S N -1.079 114.378 115.700 -0.405 0.000 2.383 511 S HA -0.179 4.297 4.470 0.010 0.000 0.227 511 S C 1.873 176.463 174.600 -0.017 0.000 1.026 511 S CA 1.607 59.683 58.200 -0.207 0.000 0.981 511 S CB -0.558 62.538 63.200 -0.173 0.000 0.818 511 S HN 0.652 nan 8.310 nan 0.000 0.472 512 F N 1.665 121.543 119.950 -0.121 0.000 2.269 512 F HA 0.064 4.597 4.527 0.010 0.000 0.301 512 F C 2.039 177.850 175.800 0.017 0.000 1.082 512 F CA 1.422 59.416 58.000 -0.010 0.000 1.360 512 F CB -0.401 38.635 39.000 0.060 0.000 1.041 512 F HN 0.305 nan 8.300 nan 0.000 0.512 513 M N -1.364 118.272 119.600 0.059 0.000 2.224 513 M HA -0.090 4.395 4.480 0.010 0.000 0.253 513 M C 2.056 178.261 176.300 -0.158 0.000 1.115 513 M CA 1.432 56.701 55.300 -0.052 0.000 1.168 513 M CB -0.540 32.070 32.600 0.017 0.000 1.288 513 M HN -0.126 nan 8.290 nan 0.000 0.446 514 V N 1.506 121.335 119.914 -0.142 0.000 2.252 514 V HA -0.331 3.795 4.120 0.010 0.000 0.249 514 V C 1.643 177.655 176.094 -0.136 0.000 1.056 514 V CA 2.307 64.524 62.300 -0.138 0.000 1.022 514 V CB -1.014 30.718 31.823 -0.151 0.000 0.641 514 V HN 0.527 nan 8.190 nan 0.000 0.445 515 D N -0.259 120.063 120.400 -0.130 0.000 2.378 515 D HA -0.070 4.576 4.640 0.010 0.000 0.227 515 D C 1.505 177.717 176.300 -0.147 0.000 1.012 515 D CA 0.470 54.400 54.000 -0.117 0.000 0.905 515 D CB -0.280 40.467 40.800 -0.089 0.000 0.895 515 D HN 0.409 nan 8.370 nan 0.000 0.532 516 N N -0.111 118.460 118.700 -0.214 0.000 2.336 516 N HA 0.007 4.753 4.740 0.010 0.000 0.189 516 N C 0.150 175.494 175.510 -0.277 0.000 1.113 516 N CA -0.016 52.861 53.050 -0.289 0.000 0.858 516 N CB 0.542 38.740 38.487 -0.481 0.000 0.970 516 N HN 0.114 nan 8.380 nan 0.000 0.471 517 C N 0.093 119.261 119.300 -0.219 0.000 2.380 517 C HA 0.464 4.930 4.460 0.010 0.000 0.393 517 C C 1.317 176.218 174.990 -0.148 0.000 1.284 517 C CA -0.934 57.970 59.018 -0.189 0.000 2.033 517 C CB 1.022 28.664 27.740 -0.164 0.000 2.165 517 C HN 0.382 nan 8.230 nan 0.000 0.540 518 S N 0.401 116.019 115.700 -0.137 0.000 2.596 518 S HA 0.046 4.522 4.470 0.010 0.000 0.260 518 S C 0.872 175.427 174.600 -0.074 0.000 1.336 518 S CA 0.296 58.428 58.200 -0.113 0.000 0.993 518 S CB 0.211 63.332 63.200 -0.131 0.000 0.923 518 S HN 0.754 nan 8.310 nan 0.000 0.567 519 T N 1.691 116.215 114.554 -0.050 0.000 2.720 519 T HA -0.103 4.253 4.350 0.010 0.000 0.268 519 T C 1.906 176.619 174.700 0.022 0.000 1.037 519 T CA 2.078 64.185 62.100 0.013 0.000 1.144 519 T CB -0.991 67.914 68.868 0.062 0.000 0.864 519 T HN 0.801 nan 8.240 nan 0.000 0.444 520 T N 1.938 116.471 114.554 -0.034 0.000 2.746 520 T HA -0.019 4.336 4.350 0.010 0.000 0.267 520 T C 2.417 177.138 174.700 0.035 0.000 1.039 520 T CA 1.184 63.281 62.100 -0.005 0.000 1.142 520 T CB -0.525 68.317 68.868 -0.045 0.000 0.866 520 T HN 0.448 nan 8.240 nan 0.000 0.444 521 A N 1.641 124.452 122.820 -0.016 0.000 1.930 521 A HA -0.068 4.258 4.320 0.010 0.000 0.217 521 A C 2.379 179.973 177.584 0.017 0.000 1.175 521 A CA 1.230 53.259 52.037 -0.014 0.000 0.627 521 A CB -0.439 18.518 19.000 -0.072 0.000 0.815 521 A HN 0.401 nan 8.150 nan 0.000 0.443 522 R N -0.581 119.923 120.500 0.007 0.000 2.081 522 R HA -0.034 4.312 4.340 0.010 0.000 0.235 522 R C 2.042 178.384 176.300 0.070 0.000 1.131 522 R CA 1.471 57.582 56.100 0.017 0.000 0.960 522 R CB -0.511 29.785 30.300 -0.007 0.000 0.856 522 R HN 0.488 nan 8.270 nan 0.000 0.436 523 L N -0.458 120.826 121.223 0.102 0.000 2.056 523 L HA -0.096 4.250 4.340 0.010 0.000 0.207 523 L C 2.601 179.570 176.870 0.165 0.000 1.078 523 L CA 1.447 56.367 54.840 0.134 0.000 0.749 523 L CB -0.790 41.355 42.059 0.142 0.000 0.901 523 L HN 0.378 nan 8.230 nan 0.000 0.433 524 G N -1.326 107.586 108.800 0.186 0.000 2.440 524 G HA2 -0.312 3.654 3.960 0.010 0.000 0.218 524 G HA3 -0.312 3.654 3.960 0.010 0.000 0.218 524 G C 1.805 176.898 174.900 0.322 0.000 1.154 524 G CA 1.043 46.316 45.100 0.288 0.000 0.767 524 G HN 0.342 nan 8.290 nan 0.000 0.552 525 S N 0.065 115.884 115.700 0.198 0.000 2.368 525 S HA -0.104 4.372 4.470 0.010 0.000 0.225 525 S C 2.523 177.258 174.600 0.226 0.000 1.030 525 S CA 1.485 59.805 58.200 0.201 0.000 0.999 525 S CB -0.191 63.079 63.200 0.117 0.000 0.844 525 S HN 0.443 nan 8.310 nan 0.000 0.459 526 R N 0.579 121.180 120.500 0.168 0.000 2.092 526 R HA 0.004 4.350 4.340 0.010 0.000 0.231 526 R C 2.528 178.871 176.300 0.072 0.000 1.119 526 R CA 1.457 57.632 56.100 0.124 0.000 0.970 526 R CB -0.184 30.170 30.300 0.089 0.000 0.864 526 R HN 0.376 nan 8.270 nan 0.000 0.440 527 K N -0.477 119.968 120.400 0.074 0.000 2.167 527 K HA -0.123 4.203 4.320 0.010 0.000 0.203 527 K C 1.063 177.475 176.600 -0.313 0.000 1.052 527 K CA 1.107 57.316 56.287 -0.130 0.000 0.956 527 K CB 0.132 32.554 32.500 -0.130 0.000 0.735 527 K HN 0.157 nan 8.250 nan 0.000 0.451 528 W N -0.133 121.209 121.300 0.071 0.000 2.808 528 W HA 0.318 4.984 4.660 0.010 0.000 0.266 528 W C 2.049 178.685 176.519 0.195 0.000 1.247 528 W CA 0.212 57.615 57.345 0.097 0.000 1.440 528 W CB -0.072 29.489 29.460 0.169 0.000 1.040 528 W HN 0.065 nan 8.180 nan 0.000 0.606 529 A N 1.511 124.551 122.820 0.366 0.000 1.892 529 A HA -0.184 4.141 4.320 0.010 0.000 0.218 529 A C -0.255 177.433 177.584 0.174 0.000 1.188 529 A CA 1.918 54.127 52.037 0.287 0.000 0.631 529 A CB -1.903 17.166 19.000 0.115 0.000 0.822 529 A HN 0.097 nan 8.150 nan 0.000 0.447 530 P HA -0.154 nan 4.420 nan 0.000 0.218 530 P C 1.446 178.750 177.300 0.006 0.000 1.148 530 P CA 1.006 64.110 63.100 0.005 0.000 0.822 530 P CB -0.067 31.567 31.700 -0.111 0.000 0.784 531 R N -1.311 119.152 120.500 -0.062 0.000 2.066 531 R HA -0.040 4.306 4.340 0.010 0.000 0.232 531 R C 2.221 178.480 176.300 -0.069 0.000 1.131 531 R CA 1.369 57.383 56.100 -0.144 0.000 0.955 531 R CB -1.657 28.482 30.300 -0.268 0.000 0.851 531 R HN 0.295 nan 8.270 nan 0.000 0.432 532 F N 1.565 121.596 119.950 0.136 0.000 2.146 532 F HA -0.166 4.367 4.527 0.010 0.000 0.298 532 F C 2.393 178.259 175.800 0.110 0.000 1.096 532 F CA 1.399 59.470 58.000 0.119 0.000 1.275 532 F CB -0.573 38.488 39.000 0.102 0.000 1.008 532 F HN 0.079 nan 8.300 nan 0.000 0.480 533 D N -0.400 120.172 120.400 0.287 0.000 2.087 533 D HA -0.259 4.386 4.640 0.010 0.000 0.192 533 D C 2.227 178.646 176.300 0.197 0.000 0.993 533 D CA 1.742 55.866 54.000 0.207 0.000 0.828 533 D CB -0.509 40.405 40.800 0.189 0.000 0.968 533 D HN 0.227 nan 8.370 nan 0.000 0.448 534 Y N 0.809 121.129 120.300 0.033 0.000 2.128 534 Y HA -0.089 4.467 4.550 0.010 0.000 0.284 534 Y C 2.574 178.488 175.900 0.024 0.000 1.154 534 Y CA 0.934 59.042 58.100 0.015 0.000 1.149 534 Y CB -0.504 37.947 38.460 -0.015 0.000 0.976 534 Y HN 0.064 nan 8.280 nan 0.000 0.505 535 I N -0.841 119.837 120.570 0.180 0.000 2.394 535 I HA -0.275 3.901 4.170 0.010 0.000 0.251 535 I C 1.854 178.034 176.117 0.106 0.000 1.136 535 I CA 1.010 62.379 61.300 0.116 0.000 1.425 535 I CB -0.096 37.949 38.000 0.076 0.000 1.079 535 I HN 0.203 nan 8.210 nan 0.000 0.425 536 L N -0.613 120.684 121.223 0.123 0.000 2.072 536 L HA -0.190 4.156 4.340 0.010 0.000 0.205 536 L C 2.654 179.570 176.870 0.077 0.000 1.079 536 L CA 1.277 56.181 54.840 0.106 0.000 0.752 536 L CB -0.585 41.545 42.059 0.119 0.000 0.906 536 L HN 0.201 nan 8.230 nan 0.000 0.436 537 S N -0.493 115.233 115.700 0.044 0.000 2.345 537 S HA -0.218 4.258 4.470 0.010 0.000 0.220 537 S C 1.959 176.558 174.600 -0.001 0.000 1.031 537 S CA 1.378 59.576 58.200 -0.002 0.000 0.996 537 S CB -0.048 63.099 63.200 -0.087 0.000 0.882 537 S HN 0.429 nan 8.310 nan 0.000 0.445 538 Q N -0.228 119.571 119.800 -0.002 0.000 2.167 538 Q HA -0.074 4.272 4.340 0.010 0.000 0.202 538 Q C 2.327 178.351 176.000 0.040 0.000 0.970 538 Q CA 1.326 57.137 55.803 0.013 0.000 0.855 538 Q CB -0.018 28.738 28.738 0.030 0.000 0.911 538 Q HN 0.657 nan 8.270 nan 0.000 0.438 539 Q N -0.834 119.001 119.800 0.059 0.000 2.622 539 Q HA 0.189 4.534 4.340 0.010 0.000 0.208 539 Q C 2.105 178.156 176.000 0.084 0.000 0.911 539 Q CA 0.476 56.322 55.803 0.072 0.000 0.893 539 Q CB -0.062 28.725 28.738 0.081 0.000 1.124 539 Q HN 0.226 nan 8.270 nan 0.000 0.634 540 A N 1.757 124.632 122.820 0.091 0.000 1.851 540 A HA -0.171 4.154 4.320 0.010 0.000 0.216 540 A C 2.122 179.780 177.584 0.124 0.000 1.195 540 A CA 1.423 53.519 52.037 0.099 0.000 0.622 540 A CB -0.993 18.056 19.000 0.082 0.000 0.831 540 A HN 0.265 nan 8.150 nan 0.000 0.444 541 L N -0.476 120.824 121.223 0.129 0.000 2.141 541 L HA -0.132 4.214 4.340 0.010 0.000 0.209 541 L C 2.476 179.409 176.870 0.105 0.000 1.094 541 L CA 0.810 55.740 54.840 0.150 0.000 0.763 541 L CB -0.593 41.540 42.059 0.124 0.000 0.908 541 L HN 0.247 nan 8.230 nan 0.000 0.437 542 V N 0.261 120.221 119.914 0.077 0.000 2.407 542 V HA -0.267 3.858 4.120 0.010 0.000 0.248 542 V C 2.785 178.921 176.094 0.070 0.000 1.055 542 V CA 1.769 64.104 62.300 0.059 0.000 1.049 542 V CB -0.764 31.086 31.823 0.045 0.000 0.662 542 V HN 0.472 nan 8.190 nan 0.000 0.455 543 A N -0.198 122.673 122.820 0.085 0.000 1.902 543 A HA -0.154 4.172 4.320 0.010 0.000 0.217 543 A C 2.391 180.036 177.584 0.101 0.000 1.181 543 A CA 2.057 54.148 52.037 0.090 0.000 0.623 543 A CB -0.661 18.399 19.000 0.101 0.000 0.818 543 A HN 0.333 nan 8.150 nan 0.000 0.443 544 V N 0.751 120.744 119.914 0.131 0.000 2.295 544 V HA -0.228 3.898 4.120 0.010 0.000 0.246 544 V C 1.926 178.082 176.094 0.104 0.000 1.049 544 V CA 2.270 64.663 62.300 0.156 0.000 1.024 544 V CB -0.783 31.195 31.823 0.258 0.000 0.648 544 V HN 0.493 nan 8.190 nan 0.000 0.447 545 D N 0.116 120.564 120.400 0.081 0.000 2.350 545 D HA -0.072 4.573 4.640 0.010 0.000 0.216 545 D C 1.450 177.776 176.300 0.044 0.000 0.968 545 D CA 0.670 54.700 54.000 0.049 0.000 0.894 545 D CB -0.257 40.565 40.800 0.035 0.000 0.909 545 D HN 0.399 nan 8.370 nan 0.000 0.520 546 N N -0.287 118.445 118.700 0.053 0.000 2.230 546 N HA 0.122 4.867 4.740 0.010 0.000 0.202 546 N C 0.933 176.473 175.510 0.049 0.000 1.119 546 N CA 0.386 53.464 53.050 0.046 0.000 0.851 546 N CB 0.951 39.465 38.487 0.046 0.000 0.990 546 N HN 0.089 nan 8.380 nan 0.000 0.497 547 G N 0.702 109.536 108.800 0.057 0.000 2.246 547 G HA2 -0.271 3.695 3.960 0.010 0.000 0.273 547 G HA3 -0.271 3.695 3.960 0.010 0.000 0.273 547 G C 0.332 175.270 174.900 0.063 0.000 1.055 547 G CA 0.308 45.443 45.100 0.058 0.000 0.851 547 G HN 0.574 nan 8.290 nan 0.000 0.500 548 A N 0.562 123.426 122.820 0.073 0.000 2.531 548 A HA 0.566 4.892 4.320 0.010 0.000 0.236 548 A C -0.384 177.247 177.584 0.078 0.000 1.062 548 A CA -0.021 52.061 52.037 0.075 0.000 0.760 548 A CB 0.208 19.260 19.000 0.086 0.000 0.995 548 A HN 0.471 nan 8.150 nan 0.000 0.501 549 P HA 0.234 nan 4.420 nan 0.000 0.274 549 P C -0.499 176.851 177.300 0.082 0.000 1.231 549 P CA -0.343 62.799 63.100 0.071 0.000 0.790 549 P CB 0.478 32.215 31.700 0.061 0.000 0.951 550 I N 2.350 122.968 120.570 0.080 0.000 2.496 550 I HA 0.041 4.217 4.170 0.010 0.000 0.285 550 I C 1.119 177.283 176.117 0.079 0.000 1.080 550 I CA -0.248 61.103 61.300 0.086 0.000 1.404 550 I CB -0.683 37.368 38.000 0.085 0.000 1.403 550 I HN 0.384 nan 8.210 nan 0.000 0.539 551 N N 6.603 125.356 118.700 0.089 0.000 2.508 551 N HA 0.005 4.751 4.740 0.010 0.000 0.253 551 N C 0.977 176.521 175.510 0.057 0.000 1.145 551 N CA -0.052 53.050 53.050 0.087 0.000 0.973 551 N CB 0.674 39.235 38.487 0.123 0.000 1.305 551 N HN 0.360 nan 8.380 nan 0.000 0.506 552 Q N 1.954 121.782 119.800 0.047 0.000 2.181 552 Q HA -0.149 4.197 4.340 0.010 0.000 0.205 552 Q C 0.588 176.596 176.000 0.013 0.000 0.980 552 Q CA 1.453 57.273 55.803 0.027 0.000 0.862 552 Q CB 0.040 28.795 28.738 0.028 0.000 0.905 552 Q HN 0.654 nan 8.270 nan 0.000 0.429 553 D N 0.038 120.453 120.400 0.025 0.000 2.144 553 D HA -0.098 4.547 4.640 0.010 0.000 0.199 553 D C 1.938 178.235 176.300 -0.005 0.000 0.984 553 D CA 0.662 54.673 54.000 0.019 0.000 0.834 553 D CB 0.007 40.832 40.800 0.043 0.000 0.955 553 D HN 0.130 nan 8.370 nan 0.000 0.465 554 L N 0.396 121.610 121.223 -0.015 0.000 2.017 554 L HA -0.146 4.199 4.340 0.010 0.000 0.208 554 L C 2.089 178.897 176.870 -0.103 0.000 1.073 554 L CA 0.532 55.318 54.840 -0.090 0.000 0.745 554 L CB -0.293 41.704 42.059 -0.104 0.000 0.894 554 L HN 0.177 nan 8.230 nan 0.000 0.432 555 I N -0.572 119.937 120.570 -0.101 0.000 2.179 555 I HA -0.233 3.943 4.170 0.010 0.000 0.242 555 I C 2.665 178.725 176.117 -0.095 0.000 1.088 555 I CA 1.349 62.559 61.300 -0.150 0.000 1.357 555 I CB -1.326 36.620 38.000 -0.091 0.000 1.051 555 I HN 0.179 nan 8.210 nan 0.000 0.409 556 S N 1.493 117.155 115.700 -0.063 0.000 2.368 556 S HA -0.150 4.325 4.470 0.010 0.000 0.225 556 S C 1.731 176.295 174.600 -0.059 0.000 1.030 556 S CA 1.327 59.489 58.200 -0.062 0.000 0.999 556 S CB -0.352 62.828 63.200 -0.034 0.000 0.844 556 S HN 0.465 nan 8.310 nan 0.000 0.459 557 N N 1.059 119.741 118.700 -0.029 0.000 2.244 557 N HA -0.024 4.722 4.740 0.010 0.000 0.183 557 N C 1.370 176.902 175.510 0.037 0.000 1.016 557 N CA 0.718 53.767 53.050 -0.003 0.000 0.866 557 N CB -0.520 37.969 38.487 0.003 0.000 0.980 557 N HN 0.438 nan 8.380 nan 0.000 0.430 558 F N 1.658 121.532 119.950 -0.126 0.000 2.113 558 F HA 0.007 4.540 4.527 0.010 0.000 0.297 558 F C 1.862 177.653 175.800 -0.014 0.000 1.103 558 F CA 1.044 58.999 58.000 -0.075 0.000 1.248 558 F CB -0.525 38.245 39.000 -0.383 0.000 0.999 558 F HN -0.077 nan 8.300 nan 0.000 0.475 559 L N 0.148 121.087 121.223 -0.472 0.000 2.201 559 L HA -0.152 4.194 4.340 0.010 0.000 0.212 559 L C 2.301 178.993 176.870 -0.297 0.000 1.105 559 L CA 1.473 55.973 54.840 -0.566 0.000 0.775 559 L CB -0.811 41.023 42.059 -0.376 0.000 0.913 559 L HN 0.378 nan 8.230 nan 0.000 0.440 560 S N -3.170 112.442 115.700 -0.147 0.000 2.540 560 S HA 0.024 4.500 4.470 0.010 0.000 0.218 560 S C 0.650 175.239 174.600 -0.017 0.000 0.977 560 S CA -0.576 57.581 58.200 -0.071 0.000 0.918 560 S CB -0.205 62.962 63.200 -0.055 0.000 0.806 560 S HN 0.243 nan 8.310 nan 0.000 0.496 561 D N 4.171 124.579 120.400 0.013 0.000 2.531 561 D HA 0.034 4.680 4.640 0.010 0.000 0.239 561 D C -1.273 174.998 176.300 -0.048 0.000 1.144 561 D CA -0.788 53.206 54.000 -0.011 0.000 0.869 561 D CB 1.324 42.086 40.800 -0.063 0.000 1.160 561 D HN 0.158 nan 8.370 nan 0.000 0.484 562 P HA -0.111 nan 4.420 nan 0.000 0.230 562 P C 1.469 178.671 177.300 -0.164 0.000 1.158 562 P CA 0.164 63.214 63.100 -0.083 0.000 0.769 562 P CB 0.405 32.069 31.700 -0.060 0.000 0.807 563 V N 0.309 120.129 119.914 -0.156 0.000 2.626 563 V HA -0.200 3.925 4.120 0.010 0.000 0.252 563 V C 2.437 178.423 176.094 -0.179 0.000 1.067 563 V CA 1.732 63.949 62.300 -0.139 0.000 1.081 563 V CB -1.166 30.650 31.823 -0.010 0.000 0.686 563 V HN 0.163 nan 8.190 nan 0.000 0.468 564 H N -0.175 118.877 119.070 -0.030 0.000 2.353 564 H HA -0.155 4.407 4.556 0.010 0.000 0.300 564 H C 2.260 177.550 175.328 -0.064 0.000 1.090 564 H CA 1.982 58.003 56.048 -0.044 0.000 1.327 564 H CB -0.129 29.575 29.762 -0.098 0.000 1.383 564 H HN 0.594 nan 8.280 nan 0.000 0.508 565 E N 0.739 120.946 120.200 0.011 0.000 2.072 565 E HA -0.085 4.271 4.350 0.010 0.000 0.191 565 E C 2.384 178.934 176.600 -0.084 0.000 0.985 565 E CA 0.811 57.184 56.400 -0.045 0.000 0.801 565 E CB 0.062 29.715 29.700 -0.077 0.000 0.750 565 E HN 0.373 nan 8.360 nan 0.000 0.452 566 A N 0.848 123.579 122.820 -0.148 0.000 1.933 566 A HA -0.150 4.176 4.320 0.010 0.000 0.218 566 A C 2.113 179.651 177.584 -0.078 0.000 1.175 566 A CA 1.122 53.051 52.037 -0.181 0.000 0.628 566 A CB -0.544 18.232 19.000 -0.374 0.000 0.814 566 A HN 0.328 nan 8.150 nan 0.000 0.444 567 I N -0.410 120.147 120.570 -0.022 0.000 2.394 567 I HA -0.169 4.006 4.170 0.010 0.000 0.251 567 I C 2.602 178.735 176.117 0.027 0.000 1.136 567 I CA 0.951 62.272 61.300 0.035 0.000 1.425 567 I CB -0.427 37.623 38.000 0.083 0.000 1.079 567 I HN 0.402 nan 8.210 nan 0.000 0.425 568 G N 0.404 109.209 108.800 0.008 0.000 2.402 568 G HA2 -0.157 3.809 3.960 0.010 0.000 0.216 568 G HA3 -0.157 3.809 3.960 0.010 0.000 0.216 568 G C 1.706 176.591 174.900 -0.025 0.000 1.162 568 G CA 0.653 45.752 45.100 -0.001 0.000 0.777 568 G HN 0.217 nan 8.290 nan 0.000 0.539 569 V N 0.599 120.481 119.914 -0.053 0.000 2.295 569 V HA -0.229 3.897 4.120 0.010 0.000 0.246 569 V C 3.041 179.077 176.094 -0.096 0.000 1.049 569 V CA 1.840 64.090 62.300 -0.083 0.000 1.024 569 V CB -0.719 31.036 31.823 -0.113 0.000 0.648 569 V HN 0.489 nan 8.190 nan 0.000 0.447 570 C N 0.270 119.523 119.300 -0.078 0.000 2.425 570 C HA -0.063 4.403 4.460 0.010 0.000 0.277 570 C C 3.023 178.025 174.990 0.021 0.000 1.280 570 C CA 0.653 59.631 59.018 -0.067 0.000 1.744 570 C CB -1.387 26.384 27.740 0.053 0.000 1.989 570 C HN 0.632 nan 8.230 nan 0.000 0.491 571 A N -0.214 122.626 122.820 0.033 0.000 2.121 571 A HA -0.201 4.124 4.320 0.010 0.000 0.218 571 A C 2.058 179.659 177.584 0.029 0.000 1.154 571 A CA 1.233 53.301 52.037 0.052 0.000 0.679 571 A CB -0.492 18.535 19.000 0.046 0.000 0.795 571 A HN 0.769 nan 8.150 nan 0.000 0.458 572 Q N -0.622 119.174 119.800 -0.007 0.000 2.167 572 Q HA -0.000 4.346 4.340 0.010 0.000 0.202 572 Q C 1.475 177.470 176.000 -0.008 0.000 0.970 572 Q CA 1.074 56.867 55.803 -0.017 0.000 0.855 572 Q CB -0.221 28.491 28.738 -0.043 0.000 0.911 572 Q HN 0.685 nan 8.270 nan 0.000 0.438 573 L N 0.165 121.380 121.223 -0.013 0.000 2.599 573 L HA 0.045 4.391 4.340 0.010 0.000 0.230 573 L C 1.090 178.033 176.870 0.122 0.000 1.141 573 L CA 0.046 54.902 54.840 0.026 0.000 0.877 573 L CB -0.010 42.006 42.059 -0.071 0.000 1.009 573 L HN 0.016 nan 8.230 nan 0.000 0.447 574 R N 1.843 122.409 120.500 0.110 0.000 2.267 574 R HA 0.247 4.593 4.340 0.010 0.000 0.319 574 R C -2.211 174.130 176.300 0.067 0.000 1.067 574 R CA -1.591 54.576 56.100 0.112 0.000 0.936 574 R CB 0.622 30.984 30.300 0.102 0.000 1.006 574 R HN -0.103 nan 8.270 nan 0.000 0.452 575 P HA 0.023 nan 4.420 nan 0.000 0.269 575 P C -0.775 176.541 177.300 0.026 0.000 1.215 575 P CA 0.024 63.143 63.100 0.032 0.000 0.780 575 P CB 0.774 32.487 31.700 0.022 0.000 0.898 576 S N 0.649 116.358 115.700 0.014 0.000 4.069 576 S HA 0.240 4.716 4.470 0.010 0.000 0.192 576 S C -0.086 174.518 174.600 0.008 0.000 1.441 576 S CA -0.239 57.968 58.200 0.012 0.000 0.994 576 S CB -0.760 62.444 63.200 0.007 0.000 1.456 576 S HN 0.150 nan 8.310 nan 0.000 0.458 577 V N 1.862 121.783 119.914 0.012 0.000 2.577 577 V HA 0.395 4.521 4.120 0.010 0.000 0.303 577 V C -0.945 175.157 176.094 0.014 0.000 1.042 577 V CA -1.005 61.299 62.300 0.007 0.000 0.872 577 V CB 2.221 34.044 31.823 -0.001 0.000 0.998 577 V HN 0.335 nan 8.190 nan 0.000 0.423 578 D N 3.537 123.944 120.400 0.011 0.000 2.278 578 D HA 0.429 5.075 4.640 0.010 0.000 0.245 578 D C 0.022 176.328 176.300 0.010 0.000 1.052 578 D CA -0.340 53.669 54.000 0.014 0.000 0.834 578 D CB 2.840 43.645 40.800 0.008 0.000 1.194 578 D HN 0.526 nan 8.370 nan 0.000 0.481 579 I N 1.307 121.888 120.570 0.019 0.000 2.775 579 I HA -0.098 4.078 4.170 0.010 0.000 0.290 579 I C 0.133 176.249 176.117 -0.001 0.000 1.203 579 I CA 0.701 62.009 61.300 0.013 0.000 1.433 579 I CB 0.510 38.541 38.000 0.051 0.000 1.354 579 I HN 0.123 nan 8.210 nan 0.000 0.579 580 S N 6.884 122.584 115.700 0.000 0.000 2.461 580 S HA 0.572 5.048 4.470 0.010 0.000 0.322 580 S C -0.874 173.777 174.600 0.086 0.000 1.063 580 S CA -0.592 57.624 58.200 0.028 0.000 1.120 580 S CB 0.408 63.627 63.200 0.032 0.000 0.968 580 S HN 0.422 nan 8.310 nan 0.000 0.467 581 V N 4.945 124.886 119.914 0.045 0.000 2.577 581 V HA 0.612 4.738 4.120 0.010 0.000 0.303 581 V C 0.333 176.455 176.094 0.047 0.000 1.042 581 V CA -0.812 61.517 62.300 0.047 0.000 0.872 581 V CB 1.676 33.250 31.823 -0.415 0.000 0.998 581 V HN 0.931 nan 8.190 nan 0.000 0.423 582 T N 1.120 115.723 114.554 0.082 0.000 2.905 582 T HA 0.735 5.091 4.350 0.010 0.000 0.283 582 T C 1.181 175.882 174.700 0.001 0.000 1.031 582 T CA 0.003 62.128 62.100 0.042 0.000 1.002 582 T CB 2.064 70.955 68.868 0.039 0.000 1.200 582 T HN 0.760 nan 8.240 nan 0.000 0.560 583 A N 0.506 123.259 122.820 -0.112 0.000 1.969 583 A HA 0.031 4.357 4.320 0.010 0.000 0.218 583 A C 1.422 178.864 177.584 -0.237 0.000 1.169 583 A CA 1.564 53.414 52.037 -0.312 0.000 0.635 583 A CB -1.093 17.749 19.000 -0.264 0.000 0.810 583 A HN 0.946 nan 8.150 nan 0.000 0.445 584 D N -0.171 120.170 120.400 -0.098 0.000 2.460 584 D HA 0.445 5.091 4.640 0.010 0.000 0.229 584 D C 0.412 176.692 176.300 -0.034 0.000 1.170 584 D CA 0.201 54.168 54.000 -0.055 0.000 0.827 584 D CB -0.541 40.240 40.800 -0.032 0.000 0.973 584 D HN 0.357 nan 8.370 nan 0.000 0.496 585 A N 1.383 124.170 122.820 -0.055 0.000 2.567 585 A HA 0.174 4.500 4.320 0.010 0.000 0.240 585 A C 1.047 178.465 177.584 -0.276 0.000 1.053 585 A CA 0.087 51.934 52.037 -0.316 0.000 0.755 585 A CB 0.289 18.846 19.000 -0.738 0.000 0.978 585 A HN 0.368 nan 8.150 nan 0.000 0.507 586 D N 1.246 121.544 120.400 -0.170 0.000 2.354 586 D HA -0.050 4.596 4.640 0.010 0.000 0.209 586 D C 0.586 176.925 176.300 0.064 0.000 1.015 586 D CA 0.728 54.734 54.000 0.010 0.000 0.867 586 D CB -0.455 40.419 40.800 0.124 0.000 0.933 586 D HN 0.578 nan 8.370 nan 0.000 0.520 587 F N 0.177 120.186 119.950 0.099 0.000 2.692 587 F HA 0.323 4.855 4.527 0.009 0.000 0.303 587 F C 0.582 176.399 175.800 0.027 0.000 1.114 587 F CA -1.037 57.003 58.000 0.067 0.000 1.361 587 F CB -0.852 38.194 39.000 0.076 0.000 1.063 587 F HN -0.105 nan 8.300 nan 0.000 0.550 588 V N -1.312 118.535 119.914 -0.111 0.000 3.234 588 V HA 0.500 4.626 4.120 0.010 0.000 0.317 588 V C 0.697 176.754 176.094 -0.062 0.000 1.081 588 V CA -1.769 60.460 62.300 -0.119 0.000 1.037 588 V CB 0.812 32.518 31.823 -0.194 0.000 1.148 588 V HN 0.164 nan 8.190 nan 0.000 0.453 589 R N 1.415 121.863 120.500 -0.087 0.000 2.583 589 R HA 0.116 4.462 4.340 0.010 0.000 0.274 589 R C -1.701 174.601 176.300 0.003 0.000 0.998 589 R CA -0.517 55.549 56.100 -0.056 0.000 1.081 589 R CB 0.069 30.326 30.300 -0.071 0.000 0.940 589 R HN 0.584 nan 8.270 nan 0.000 0.413 590 P HA -0.239 nan 4.420 nan 0.000 0.216 590 P C 0.698 178.022 177.300 0.040 0.000 1.153 590 P CA 1.340 64.475 63.100 0.059 0.000 0.858 590 P CB 0.137 31.892 31.700 0.092 0.000 0.789 591 E N -1.003 119.212 120.200 0.025 0.000 2.478 591 E HA -0.083 4.273 4.350 0.010 0.000 0.198 591 E C 1.051 177.662 176.600 0.019 0.000 1.046 591 E CA 0.888 57.295 56.400 0.013 0.000 0.870 591 E CB -0.614 29.083 29.700 -0.006 0.000 0.818 591 E HN 0.263 nan 8.360 nan 0.000 0.527 592 L N 0.427 121.675 121.223 0.041 0.000 2.731 592 L HA 0.207 4.553 4.340 0.010 0.000 0.240 592 L C 0.782 177.729 176.870 0.128 0.000 1.120 592 L CA -0.041 54.855 54.840 0.094 0.000 0.913 592 L CB 0.133 42.269 42.059 0.129 0.000 1.213 592 L HN -0.116 nan 8.230 nan 0.000 0.515 593 R N 0.929 121.476 120.500 0.078 0.000 2.489 593 R HA 0.124 4.470 4.340 0.010 0.000 0.287 593 R C 0.265 176.578 176.300 0.022 0.000 1.053 593 R CA 0.097 56.234 56.100 0.061 0.000 1.036 593 R CB 0.589 30.915 30.300 0.043 0.000 0.966 593 R HN 0.216 nan 8.270 nan 0.000 0.432 594 Q N 1.682 121.479 119.800 -0.005 0.000 2.205 594 Q HA 0.454 4.800 4.340 0.010 0.000 0.249 594 Q C -0.701 175.286 176.000 -0.022 0.000 0.948 594 Q CA -0.531 55.248 55.803 -0.039 0.000 0.895 594 Q CB 1.650 30.331 28.738 -0.095 0.000 1.249 594 Q HN 0.714 nan 8.270 nan 0.000 0.458 595 A N 0.000 122.807 122.820 -0.022 0.000 2.254 595 A HA 0.000 4.326 4.320 0.010 0.000 0.244 595 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 595 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 595 A HN 0.000 nan 8.150 nan 0.000 0.486