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 3bwb_1_A DATA FIRST_RESID 12 DATA SEQUENCE SELISGGWFR EENDQWPGQA XSLRVEKVLY DAPTKFQHLT IFESDPKGPW DATA SEQUENCE GTVXALDGCI QVTDYDEFVY HEVLGHTSLC SHPKPERVLI IGGGDGGVLR DATA SEQUENCE EVLRHGTVEH CDLVDIDGEV XEQSKQHFPQ ISRSLADPRA TVRVGDGLAF DATA SEQUENCE VRQTPDNTYD VVIIDTTDPX XXASKLFGEA FYKDVLRILK PDGICCNQGE DATA SEQUENCE SIWLDLELIE KXSRFIRETG FASVQYALXH VPTYPCGSIG TLVCSKKAGV DATA SEQUENCE DVTKPLRPVE DXPFAKDLKY YDSEXHKASF ALPRFARHIN N 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.608 174.600 0.014 0.000 1.055 12 S CA 0.000 58.213 58.200 0.022 0.000 1.107 12 S CB 0.000 63.215 63.200 0.026 0.000 0.593 13 E N 1.828 122.042 120.200 0.022 0.000 2.011 13 E HA 0.166 4.521 4.350 0.008 0.000 0.191 13 E C 0.384 176.987 176.600 0.005 0.000 0.980 13 E CA 0.715 57.118 56.400 0.004 0.000 0.814 13 E CB -0.118 29.577 29.700 -0.008 0.000 0.775 13 E HN 0.189 nan 8.360 nan 0.000 0.454 14 L N 1.668 122.904 121.223 0.021 0.000 2.483 14 L HA 0.221 4.566 4.340 0.008 0.000 0.276 14 L C 0.346 177.203 176.870 -0.023 0.000 1.213 14 L CA 0.561 55.393 54.840 -0.013 0.000 0.843 14 L CB 0.501 42.540 42.059 -0.033 0.000 1.107 14 L HN 0.411 nan 8.230 nan 0.000 0.487 15 I N 0.861 121.407 120.570 -0.040 0.000 2.722 15 I HA 0.151 4.325 4.170 0.008 0.000 0.292 15 I C -0.011 176.081 176.117 -0.041 0.000 1.267 15 I CA -0.283 61.001 61.300 -0.027 0.000 1.036 15 I CB 2.116 40.110 38.000 -0.009 0.000 1.281 15 I HN 0.505 nan 8.210 nan 0.000 0.423 16 S N 4.686 120.367 115.700 -0.032 0.000 2.575 16 S HA 0.291 4.766 4.470 0.008 0.000 0.295 16 S C 0.988 175.569 174.600 -0.031 0.000 1.267 16 S CA 1.094 59.273 58.200 -0.035 0.000 1.074 16 S CB 0.592 63.781 63.200 -0.017 0.000 0.829 16 S HN 1.179 nan 8.310 nan 0.000 0.497 17 G N 2.581 111.347 108.800 -0.056 0.000 2.241 17 G HA2 -0.196 3.768 3.960 0.008 0.000 0.244 17 G HA3 -0.196 3.768 3.960 0.008 0.000 0.244 17 G C 0.454 175.347 174.900 -0.011 0.000 0.998 17 G CA -0.024 45.053 45.100 -0.039 0.000 0.621 17 G HN 1.101 nan 8.290 nan 0.000 0.519 18 G N -1.252 107.546 108.800 -0.004 0.000 2.563 18 G HA2 0.475 4.439 3.960 0.008 0.000 0.283 18 G HA3 0.475 4.439 3.960 0.008 0.000 0.283 18 G C -0.583 174.327 174.900 0.017 0.000 1.309 18 G CA -0.441 44.721 45.100 0.104 0.000 1.022 18 G HN 0.342 nan 8.290 nan 0.000 0.501 19 W N -1.123 120.134 121.300 -0.071 0.000 2.702 19 W HA 0.526 5.188 4.660 0.004 0.000 0.331 19 W C -0.547 175.921 176.519 -0.085 0.000 1.049 19 W CA -0.966 56.339 57.345 -0.065 0.000 1.230 19 W CB 1.420 30.852 29.460 -0.046 0.000 1.408 19 W HN 0.389 nan 8.180 nan 0.000 0.492 20 F N 4.023 123.916 119.950 -0.095 0.000 2.418 20 F HA 0.493 5.024 4.527 0.006 0.000 0.341 20 F C 0.310 176.129 175.800 0.032 0.000 1.120 20 F CA -0.397 57.528 58.000 -0.126 0.000 1.232 20 F CB 0.624 39.452 39.000 -0.287 0.000 1.175 20 F HN 0.274 nan 8.300 nan 0.000 0.569 21 R N 5.182 125.184 120.500 -0.830 0.000 2.500 21 R HA 0.180 4.525 4.340 0.008 0.000 0.299 21 R C -1.399 174.464 176.300 -0.729 0.000 1.038 21 R CA -0.599 55.188 56.100 -0.522 0.000 0.903 21 R CB 1.201 31.319 30.300 -0.302 0.000 1.177 21 R HN 0.865 nan 8.270 nan 0.000 0.455 22 E N 3.449 123.425 120.200 -0.372 0.000 2.130 22 E HA 0.035 4.390 4.350 0.008 0.000 0.284 22 E C -0.249 176.272 176.600 -0.131 0.000 1.018 22 E CA 0.026 56.318 56.400 -0.179 0.000 0.817 22 E CB 1.396 31.125 29.700 0.047 0.000 1.078 22 E HN 0.707 nan 8.360 nan 0.000 0.396 23 E N 3.956 124.086 120.200 -0.116 0.000 2.192 23 E HA -0.025 4.329 4.350 0.008 0.000 0.196 23 E C -0.642 175.952 176.600 -0.010 0.000 0.922 23 E CA 0.591 56.947 56.400 -0.072 0.000 0.924 23 E CB 0.158 29.808 29.700 -0.084 0.000 0.911 23 E HN 0.821 nan 8.360 nan 0.000 0.478 24 N N 1.011 119.709 118.700 -0.003 0.000 3.849 24 N HA -0.241 4.504 4.740 0.008 0.000 0.310 24 N C -0.360 175.188 175.510 0.063 0.000 2.077 24 N CA 0.795 53.865 53.050 0.033 0.000 3.010 24 N CB -0.321 38.194 38.487 0.047 0.000 0.392 24 N HN 0.132 nan 8.380 nan 0.000 0.844 25 D N 0.919 121.340 120.400 0.036 0.000 2.347 25 D HA -0.088 4.557 4.640 0.008 0.000 0.215 25 D C 1.398 177.708 176.300 0.017 0.000 0.976 25 D CA 0.780 54.798 54.000 0.029 0.000 0.884 25 D CB 0.222 41.027 40.800 0.008 0.000 0.915 25 D HN 0.541 nan 8.370 nan 0.000 0.526 26 Q N -0.551 119.256 119.800 0.012 0.000 2.112 26 Q HA -0.175 4.170 4.340 0.008 0.000 0.206 26 Q C 0.227 176.119 176.000 -0.180 0.000 0.987 26 Q CA 1.018 56.775 55.803 -0.076 0.000 0.858 26 Q CB -0.649 28.055 28.738 -0.055 0.000 0.905 26 Q HN 0.478 nan 8.270 nan 0.000 0.420 27 W N 2.749 124.045 121.300 -0.006 0.000 2.288 27 W HA 0.307 4.974 4.660 0.013 0.000 0.325 27 W C -2.090 174.419 176.519 -0.017 0.000 1.019 27 W CA -2.235 55.105 57.345 -0.007 0.000 1.403 27 W CB 1.090 30.539 29.460 -0.019 0.000 1.226 27 W HN -0.067 nan 8.180 nan 0.000 0.391 28 P HA 0.175 nan 4.420 nan 0.000 0.276 28 P C 0.661 178.041 177.300 0.133 0.000 1.253 28 P CA 0.462 63.628 63.100 0.111 0.000 0.766 28 P CB 0.838 32.571 31.700 0.056 0.000 0.845 29 G N 1.628 110.478 108.800 0.084 0.000 2.171 29 G HA2 -0.221 3.744 3.960 0.008 0.000 0.238 29 G HA3 -0.221 3.744 3.960 0.008 0.000 0.238 29 G C -0.269 174.650 174.900 0.032 0.000 1.039 29 G CA -0.182 44.946 45.100 0.048 0.000 0.759 29 G HN 0.686 nan 8.290 nan 0.000 0.501 30 Q N -1.016 118.803 119.800 0.032 0.000 2.416 30 Q HA 0.805 5.149 4.340 0.008 0.000 0.281 30 Q C -0.492 175.466 176.000 -0.071 0.000 1.067 30 Q CA -0.112 55.658 55.803 -0.055 0.000 0.809 30 Q CB 2.170 30.821 28.738 -0.145 0.000 1.418 30 Q HN 1.495 nan 8.270 nan 0.000 0.411 34 L N 1.905 123.338 121.223 0.350 0.000 2.386 34 L HA 0.577 4.921 4.340 0.008 0.000 0.271 34 L C 0.123 176.940 176.870 -0.088 0.000 0.993 34 L CA -0.731 54.208 54.840 0.165 0.000 0.819 34 L CB 1.907 44.070 42.059 0.173 0.000 1.294 34 L HN 0.573 nan 8.230 nan 0.000 0.414 35 R N 1.988 122.086 120.500 -0.670 0.000 2.401 35 R HA 0.327 4.671 4.340 0.008 0.000 0.299 35 R C -1.054 174.983 176.300 -0.437 0.000 1.064 35 R CA -0.367 55.049 56.100 -1.139 0.000 1.000 35 R CB 0.922 30.352 30.300 -1.450 0.000 0.973 35 R HN 0.364 nan 8.270 nan 0.000 0.438 36 V N 4.770 124.440 119.914 -0.407 0.000 2.432 36 V HA 0.036 4.160 4.120 0.008 0.000 0.275 36 V C 1.027 177.041 176.094 -0.132 0.000 1.043 36 V CA -0.106 62.045 62.300 -0.249 0.000 0.925 36 V CB 1.382 32.950 31.823 -0.424 0.000 0.985 36 V HN 0.851 nan 8.190 nan 0.000 0.466 37 E N 4.435 124.629 120.200 -0.009 0.000 2.079 37 E HA 0.112 4.466 4.350 0.008 0.000 0.191 37 E C 0.709 177.311 176.600 0.003 0.000 0.961 37 E CA 0.896 57.287 56.400 -0.014 0.000 0.823 37 E CB 0.331 30.034 29.700 0.005 0.000 0.789 37 E HN 0.597 nan 8.360 nan 0.000 0.459 38 K N 0.086 120.513 120.400 0.045 0.000 2.535 38 K HA 0.367 4.692 4.320 0.008 0.000 0.250 38 K C -1.618 175.027 176.600 0.075 0.000 0.948 38 K CA -0.734 55.574 56.287 0.036 0.000 0.796 38 K CB 2.004 34.516 32.500 0.020 0.000 1.216 38 K HN -0.048 nan 8.250 nan 0.000 0.432 39 V N 6.553 126.496 119.914 0.048 0.000 2.455 39 V HA 0.122 4.247 4.120 0.008 0.000 0.273 39 V C 1.041 177.156 176.094 0.036 0.000 1.045 39 V CA -0.118 62.224 62.300 0.071 0.000 0.976 39 V CB 0.955 32.797 31.823 0.032 0.000 0.993 39 V HN 0.799 nan 8.190 nan 0.000 0.475 40 L N 4.436 125.668 121.223 0.014 0.000 2.408 40 L HA 0.362 4.707 4.340 0.008 0.000 0.215 40 L C 0.057 176.965 176.870 0.064 0.000 1.081 40 L CA 0.527 55.320 54.840 -0.078 0.000 0.840 40 L CB 0.170 41.961 42.059 -0.446 0.000 1.002 40 L HN 0.600 nan 8.230 nan 0.000 0.468 41 Y N -0.340 119.935 120.300 -0.041 0.000 2.474 41 Y HA 0.353 4.907 4.550 0.007 0.000 0.326 41 Y C -1.897 174.028 175.900 0.040 0.000 1.160 41 Y CA -1.422 56.684 58.100 0.010 0.000 1.056 41 Y CB 1.773 40.246 38.460 0.023 0.000 1.330 41 Y HN -0.118 nan 8.280 nan 0.000 0.447 42 D N 4.158 124.541 120.400 -0.029 0.000 2.318 42 D HA 0.692 5.336 4.640 0.008 0.000 0.233 42 D C -1.653 174.611 176.300 -0.061 0.000 1.348 42 D CA 0.370 54.420 54.000 0.084 0.000 0.983 42 D CB 0.703 41.575 40.800 0.120 0.000 1.416 42 D HN 0.861 nan 8.370 nan 0.000 0.558 43 A N 3.102 125.800 122.820 -0.202 0.000 2.549 43 A HA 0.694 5.019 4.320 0.008 0.000 0.291 43 A C -3.009 174.272 177.584 -0.504 0.000 1.034 43 A CA -1.124 50.746 52.037 -0.277 0.000 0.655 43 A CB 1.329 20.217 19.000 -0.185 0.000 1.299 43 A HN 0.222 nan 8.150 nan 0.000 0.427 44 P HA 0.409 nan 4.420 nan 0.000 0.274 44 P C 0.157 177.443 177.300 -0.024 0.000 1.246 44 P CA 0.436 63.476 63.100 -0.100 0.000 0.795 44 P CB 0.987 32.723 31.700 0.060 0.000 1.006 45 T N -2.214 112.341 114.554 0.001 0.000 2.735 45 T HA 0.343 4.698 4.350 0.008 0.000 0.262 45 T C 1.276 175.933 174.700 -0.072 0.000 0.955 45 T CA -0.608 61.496 62.100 0.007 0.000 1.022 45 T CB 0.556 69.452 68.868 0.046 0.000 1.455 45 T HN 0.190 nan 8.240 nan 0.000 0.583 46 K N -0.490 119.816 120.400 -0.156 0.000 2.209 46 K HA 0.076 4.400 4.320 0.008 0.000 0.204 46 K C 0.954 177.095 176.600 -0.765 0.000 1.048 46 K CA 1.492 57.469 56.287 -0.518 0.000 0.940 46 K CB -0.230 31.817 32.500 -0.754 0.000 0.729 46 K HN 0.513 nan 8.250 nan 0.000 0.451 47 F N -0.437 119.510 119.950 -0.005 0.000 2.831 47 F HA 0.143 4.675 4.527 0.007 0.000 0.334 47 F C 0.309 176.111 175.800 0.004 0.000 1.071 47 F CA -0.558 57.436 58.000 -0.011 0.000 1.172 47 F CB 0.704 39.687 39.000 -0.029 0.000 1.054 47 F HN -0.104 nan 8.300 nan 0.000 0.572 48 Q N -1.381 118.515 119.800 0.159 0.000 2.756 48 Q HA 0.264 4.608 4.340 0.008 0.000 0.295 48 Q C -1.677 174.404 176.000 0.134 0.000 0.903 48 Q CA -0.971 54.916 55.803 0.139 0.000 0.768 48 Q CB 1.621 30.438 28.738 0.130 0.000 1.472 48 Q HN 0.157 nan 8.270 nan 0.000 0.416 49 H N 0.751 119.872 119.070 0.084 0.000 2.782 49 H HA 0.439 5.000 4.556 0.007 0.000 0.285 49 H C -1.133 174.266 175.328 0.119 0.000 1.093 49 H CA -0.492 55.616 56.048 0.101 0.000 1.410 49 H CB 0.723 30.542 29.762 0.095 0.000 1.439 49 H HN 0.466 nan 8.280 nan 0.000 0.469 50 L N 4.985 126.159 121.223 -0.082 0.000 2.312 50 L HA 0.422 4.767 4.340 0.008 0.000 0.281 50 L C -0.689 176.253 176.870 0.121 0.000 1.070 50 L CA 0.127 54.987 54.840 0.032 0.000 0.805 50 L CB 1.396 43.443 42.059 -0.019 0.000 1.174 50 L HN 0.683 nan 8.230 nan 0.000 0.434 51 T N 6.807 121.476 114.554 0.193 0.000 3.050 51 T HA 0.546 4.900 4.350 0.008 0.000 0.310 51 T C -0.472 174.332 174.700 0.174 0.000 0.978 51 T CA -0.197 62.056 62.100 0.255 0.000 1.013 51 T CB 0.445 69.523 68.868 0.350 0.000 1.000 51 T HN 0.432 nan 8.240 nan 0.000 0.447 52 I N 5.034 125.721 120.570 0.195 0.000 2.441 52 I HA 0.751 4.925 4.170 0.008 0.000 0.295 52 I C -0.667 175.526 176.117 0.126 0.000 0.994 52 I CA -1.103 60.248 61.300 0.085 0.000 1.144 52 I CB 1.466 39.482 38.000 0.027 0.000 1.314 52 I HN 0.642 nan 8.210 nan 0.000 0.445 53 F N 2.900 122.795 119.950 -0.092 0.000 2.693 53 F HA 0.620 5.151 4.527 0.006 0.000 0.309 53 F C -0.903 174.835 175.800 -0.103 0.000 1.129 53 F CA -1.194 56.742 58.000 -0.108 0.000 0.948 53 F CB 1.195 40.141 39.000 -0.090 0.000 1.315 53 F HN 0.265 nan 8.300 nan 0.000 0.447 54 E N 1.879 122.131 120.200 0.087 0.000 2.229 54 E HA 0.446 4.800 4.350 0.008 0.000 0.283 54 E C -0.327 176.380 176.600 0.179 0.000 1.030 54 E CA -0.270 56.138 56.400 0.013 0.000 0.836 54 E CB 1.228 30.929 29.700 0.002 0.000 1.068 54 E HN 0.831 nan 8.360 nan 0.000 0.401 55 S N 3.147 118.895 115.700 0.080 0.000 2.652 55 S HA 0.213 4.688 4.470 0.008 0.000 0.267 55 S C 0.179 174.825 174.600 0.077 0.000 1.201 55 S CA -0.912 57.391 58.200 0.171 0.000 0.996 55 S CB 0.517 63.808 63.200 0.151 0.000 1.054 55 S HN 0.574 nan 8.310 nan 0.000 0.561 56 D N 1.558 121.979 120.400 0.036 0.000 2.451 56 D HA 0.144 4.789 4.640 0.008 0.000 0.254 56 D C -1.471 174.832 176.300 0.004 0.000 1.204 56 D CA -1.465 52.526 54.000 -0.016 0.000 0.896 56 D CB 0.958 41.724 40.800 -0.056 0.000 1.136 56 D HN 0.209 nan 8.370 nan 0.000 0.499 57 P HA -0.150 nan 4.420 nan 0.000 0.219 57 P C 1.131 178.415 177.300 -0.028 0.000 1.146 57 P CA 1.043 64.133 63.100 -0.016 0.000 0.808 57 P CB 0.310 32.001 31.700 -0.016 0.000 0.779 58 K N -0.480 119.907 120.400 -0.023 0.000 2.148 58 K HA 0.027 4.351 4.320 0.008 0.000 0.204 58 K C 1.495 178.069 176.600 -0.043 0.000 1.050 58 K CA 0.797 57.068 56.287 -0.027 0.000 0.942 58 K CB -1.029 31.465 32.500 -0.010 0.000 0.724 58 K HN 0.191 nan 8.250 nan 0.000 0.446 59 G N 2.006 110.793 108.800 -0.023 0.000 2.537 59 G HA2 0.222 4.186 3.960 0.008 0.000 0.273 59 G HA3 0.222 4.186 3.960 0.008 0.000 0.273 59 G C -1.936 172.869 174.900 -0.158 0.000 1.189 59 G CA -0.927 44.149 45.100 -0.041 0.000 0.881 59 G HN -0.028 nan 8.290 nan 0.000 0.535 60 P HA 0.101 nan 4.420 nan 0.000 0.267 60 P C 1.002 177.983 177.300 -0.532 0.000 1.289 60 P CA 0.026 62.745 63.100 -0.634 0.000 0.866 60 P CB 0.401 31.384 31.700 -1.194 0.000 1.309 61 W N 1.293 122.510 121.300 -0.139 0.000 2.467 61 W HA 0.112 4.774 4.660 0.003 0.000 0.275 61 W C 1.457 177.988 176.519 0.019 0.000 1.239 61 W CA 2.050 59.400 57.345 0.009 0.000 1.266 61 W CB -0.858 28.615 29.460 0.022 0.000 1.112 61 W HN 0.105 nan 8.180 nan 0.000 0.576 62 G N 0.489 109.375 108.800 0.143 0.000 2.550 62 G HA2 -0.305 3.659 3.960 0.008 0.000 0.277 62 G HA3 -0.305 3.659 3.960 0.008 0.000 0.277 62 G C -0.075 174.826 174.900 0.002 0.000 1.190 62 G CA 0.406 45.542 45.100 0.060 0.000 0.971 62 G HN 0.012 nan 8.290 nan 0.000 0.559 63 T N 1.117 115.639 114.554 -0.054 0.000 2.814 63 T HA 0.525 4.879 4.350 0.008 0.000 0.297 63 T C 0.514 175.200 174.700 -0.023 0.000 0.956 63 T CA 0.153 62.141 62.100 -0.186 0.000 1.123 63 T CB 1.583 70.167 68.868 -0.474 0.000 0.902 63 T HN 0.838 nan 8.240 nan 0.000 0.528 67 L N 2.389 123.657 121.223 0.076 0.000 2.313 67 L HA 0.483 4.827 4.340 0.008 0.000 0.283 67 L C -0.287 176.660 176.870 0.129 0.000 1.013 67 L CA -0.624 54.274 54.840 0.098 0.000 0.816 67 L CB 1.478 43.562 42.059 0.042 0.000 1.236 67 L HN 0.854 nan 8.230 nan 0.000 0.419 68 D N 3.359 123.865 120.400 0.176 0.000 2.708 68 D HA -0.190 4.455 4.640 0.008 0.000 0.236 68 D C 1.034 177.408 176.300 0.123 0.000 1.146 68 D CA 1.314 55.403 54.000 0.148 0.000 0.662 68 D CB -0.711 40.150 40.800 0.101 0.000 1.059 68 D HN 1.122 nan 8.370 nan 0.000 0.428 69 G N -1.130 107.783 108.800 0.188 0.000 2.198 69 G HA2 -0.322 3.643 3.960 0.008 0.000 0.260 69 G HA3 -0.322 3.643 3.960 0.008 0.000 0.260 69 G C 0.272 175.298 174.900 0.210 0.000 1.025 69 G CA 0.374 45.597 45.100 0.203 0.000 0.769 69 G HN 0.615 nan 8.290 nan 0.000 0.507 70 C N 0.403 119.819 119.300 0.194 0.000 2.397 70 C HA 0.559 5.024 4.460 0.008 0.000 0.325 70 C C 0.824 175.863 174.990 0.083 0.000 1.201 70 C CA -1.209 57.876 59.018 0.112 0.000 1.377 70 C CB 0.787 28.551 27.740 0.040 0.000 2.038 70 C HN 0.470 nan 8.230 nan 0.000 0.457 71 I N 3.716 124.322 120.570 0.060 0.000 2.662 71 I HA -0.022 4.152 4.170 0.008 0.000 0.285 71 I C 1.258 177.332 176.117 -0.071 0.000 1.161 71 I CA 0.655 61.934 61.300 -0.036 0.000 1.415 71 I CB 0.656 38.614 38.000 -0.069 0.000 1.385 71 I HN 0.719 nan 8.210 nan 0.000 0.552 72 Q N 4.994 124.728 119.800 -0.111 0.000 2.387 72 Q HA 0.246 4.590 4.340 0.008 0.000 0.208 72 Q C -0.135 175.742 176.000 -0.205 0.000 0.935 72 Q CA 0.915 56.629 55.803 -0.149 0.000 0.891 72 Q CB 0.846 29.501 28.738 -0.137 0.000 1.007 72 Q HN 0.514 nan 8.270 nan 0.000 0.548 73 V N 1.459 121.234 119.914 -0.232 0.000 2.760 73 V HA 0.483 4.607 4.120 0.008 0.000 0.309 73 V C -0.377 175.612 176.094 -0.175 0.000 1.077 73 V CA -0.646 61.491 62.300 -0.272 0.000 0.910 73 V CB 1.897 33.414 31.823 -0.510 0.000 1.008 73 V HN 0.344 nan 8.190 nan 0.000 0.424 74 T N -1.426 113.113 114.554 -0.026 0.000 2.909 74 T HA 0.385 4.739 4.350 0.008 0.000 0.299 74 T C 0.249 175.109 174.700 0.267 0.000 1.073 74 T CA -0.666 61.533 62.100 0.166 0.000 0.999 74 T CB 2.007 71.018 68.868 0.238 0.000 1.098 74 T HN 0.448 nan 8.240 nan 0.000 0.477 75 D N 0.322 120.941 120.400 0.366 0.000 2.190 75 D HA -0.108 4.536 4.640 0.008 0.000 0.200 75 D C 1.171 177.668 176.300 0.329 0.000 0.992 75 D CA 1.485 55.686 54.000 0.334 0.000 0.854 75 D CB -0.158 40.790 40.800 0.246 0.000 0.936 75 D HN 0.645 nan 8.370 nan 0.000 0.462 76 Y N 1.730 122.139 120.300 0.182 0.000 2.206 76 Y HA -0.112 4.442 4.550 0.006 0.000 0.292 76 Y C 1.502 177.466 175.900 0.106 0.000 1.123 76 Y CA 1.534 59.709 58.100 0.125 0.000 1.142 76 Y CB 0.038 38.458 38.460 -0.068 0.000 1.006 76 Y HN -0.041 nan 8.280 nan 0.000 0.518 77 D N -0.906 119.418 120.400 -0.126 0.000 2.398 77 D HA -0.059 4.585 4.640 0.008 0.000 0.210 77 D C 1.634 177.562 176.300 -0.620 0.000 1.094 77 D CA 0.360 54.019 54.000 -0.570 0.000 0.839 77 D CB -0.522 40.114 40.800 -0.274 0.000 0.963 77 D HN 0.457 nan 8.370 nan 0.000 0.506 78 E N 1.696 121.729 120.200 -0.279 0.000 2.147 78 E HA -0.252 4.103 4.350 0.008 0.000 0.199 78 E C 1.644 178.077 176.600 -0.278 0.000 1.005 78 E CA 1.240 57.504 56.400 -0.225 0.000 0.810 78 E CB -0.569 29.160 29.700 0.047 0.000 0.736 78 E HN 0.477 nan 8.360 nan 0.000 0.460 79 F N -0.007 119.939 119.950 -0.007 0.000 2.269 79 F HA -0.090 4.441 4.527 0.006 0.000 0.301 79 F C 2.195 177.971 175.800 -0.039 0.000 1.082 79 F CA 0.785 58.813 58.000 0.048 0.000 1.360 79 F CB -1.067 37.986 39.000 0.089 0.000 1.041 79 F HN -0.166 nan 8.300 nan 0.000 0.512 80 V N 0.342 119.935 119.914 -0.535 0.000 2.244 80 V HA -0.305 3.820 4.120 0.008 0.000 0.244 80 V C 2.336 178.200 176.094 -0.383 0.000 1.042 80 V CA 2.235 64.200 62.300 -0.559 0.000 1.006 80 V CB -1.171 30.178 31.823 -0.791 0.000 0.641 80 V HN 0.484 nan 8.190 nan 0.000 0.446 81 Y N 0.728 120.747 120.300 -0.469 0.000 2.224 81 Y HA -0.248 4.306 4.550 0.007 0.000 0.289 81 Y C 2.547 178.316 175.900 -0.218 0.000 1.146 81 Y CA 2.074 59.952 58.100 -0.370 0.000 1.182 81 Y CB -0.430 37.785 38.460 -0.408 0.000 0.983 81 Y HN 0.442 nan 8.280 nan 0.000 0.524 82 H N -1.022 118.007 119.070 -0.068 0.000 2.395 82 H HA -0.088 4.473 4.556 0.008 0.000 0.299 82 H C 1.991 177.222 175.328 -0.162 0.000 1.070 82 H CA 1.228 57.206 56.048 -0.116 0.000 1.356 82 H CB 0.116 29.875 29.762 -0.005 0.000 1.401 82 H HN 0.430 nan 8.280 nan 0.000 0.524 83 E N 0.348 120.598 120.200 0.085 0.000 2.072 83 E HA -0.105 4.249 4.350 0.008 0.000 0.190 83 E C 2.315 178.915 176.600 0.000 0.000 0.982 83 E CA 0.888 57.384 56.400 0.160 0.000 0.803 83 E CB 0.184 30.140 29.700 0.426 0.000 0.755 83 E HN 0.176 nan 8.360 nan 0.000 0.453 84 V N 1.155 121.034 119.914 -0.059 0.000 2.307 84 V HA -0.244 3.880 4.120 0.008 0.000 0.245 84 V C 2.202 178.157 176.094 -0.232 0.000 1.045 84 V CA 1.277 63.524 62.300 -0.088 0.000 1.024 84 V CB -0.338 31.390 31.823 -0.158 0.000 0.651 84 V HN 0.181 nan 8.190 nan 0.000 0.449 85 L N 0.927 121.934 121.223 -0.360 0.000 1.994 85 L HA -0.072 4.273 4.340 0.008 0.000 0.208 85 L C 2.604 179.296 176.870 -0.297 0.000 1.071 85 L CA 2.485 57.109 54.840 -0.359 0.000 0.745 85 L CB -1.649 40.125 42.059 -0.475 0.000 0.892 85 L HN 0.351 nan 8.230 nan 0.000 0.431 86 G N -1.714 106.872 108.800 -0.358 0.000 2.459 86 G HA2 -0.261 3.704 3.960 0.008 0.000 0.217 86 G HA3 -0.261 3.704 3.960 0.008 0.000 0.217 86 G C 1.508 176.134 174.900 -0.456 0.000 1.183 86 G CA 0.986 45.811 45.100 -0.458 0.000 0.776 86 G HN 0.475 nan 8.290 nan 0.000 0.552 87 H N -0.209 118.725 119.070 -0.227 0.000 2.451 87 H HA 0.073 4.633 4.556 0.007 0.000 0.294 87 H C 2.895 178.077 175.328 -0.244 0.000 1.028 87 H CA 1.347 57.216 56.048 -0.298 0.000 1.349 87 H CB -0.498 28.791 29.762 -0.788 0.000 1.444 87 H HN 0.244 nan 8.280 nan 0.000 0.538 88 T N 1.022 115.505 114.554 -0.119 0.000 2.788 88 T HA -0.152 4.203 4.350 0.008 0.000 0.268 88 T C 2.358 177.184 174.700 0.210 0.000 1.044 88 T CA 1.794 63.988 62.100 0.156 0.000 1.139 88 T CB -0.146 68.714 68.868 -0.013 0.000 0.867 88 T HN 0.496 nan 8.240 nan 0.000 0.454 89 S N 1.425 117.158 115.700 0.055 0.000 2.362 89 S HA 0.044 4.519 4.470 0.008 0.000 0.221 89 S C 1.986 176.627 174.600 0.068 0.000 1.032 89 S CA 0.479 58.712 58.200 0.054 0.000 0.973 89 S CB -0.667 62.512 63.200 -0.034 0.000 0.849 89 S HN 0.201 nan 8.310 nan 0.000 0.465 90 L N 1.541 122.751 121.223 -0.023 0.000 2.093 90 L HA 0.058 4.403 4.340 0.008 0.000 0.208 90 L C 2.666 179.607 176.870 0.119 0.000 1.085 90 L CA 1.050 55.839 54.840 -0.085 0.000 0.755 90 L CB -0.941 40.794 42.059 -0.540 0.000 0.904 90 L HN 0.444 nan 8.230 nan 0.000 0.435 91 C N -1.616 117.833 119.300 0.249 0.000 2.456 91 C HA -0.034 4.431 4.460 0.008 0.000 0.279 91 C C 2.665 177.787 174.990 0.220 0.000 1.427 91 C CA 0.657 59.855 59.018 0.299 0.000 1.778 91 C CB -1.115 26.859 27.740 0.390 0.000 1.842 91 C HN 0.456 nan 8.230 nan 0.000 0.531 92 S N -1.624 114.222 115.700 0.243 0.000 2.528 92 S HA -0.002 4.473 4.470 0.008 0.000 0.219 92 S C 0.586 175.274 174.600 0.147 0.000 0.985 92 S CA 0.164 58.477 58.200 0.189 0.000 0.914 92 S CB -0.303 63.030 63.200 0.221 0.000 0.776 92 S HN 0.720 nan 8.310 nan 0.000 0.526 93 H N 2.259 121.375 119.070 0.077 0.000 2.473 93 H HA 0.209 4.769 4.556 0.007 0.000 0.327 93 H C -2.030 173.332 175.328 0.057 0.000 1.105 93 H CA -1.883 54.200 56.048 0.058 0.000 1.280 93 H CB 1.901 31.690 29.762 0.045 0.000 1.450 93 H HN -0.039 nan 8.280 nan 0.000 0.492 94 P HA -0.061 nan 4.420 nan 0.000 0.221 94 P C -0.053 177.299 177.300 0.087 0.000 1.150 94 P CA 1.097 64.155 63.100 -0.070 0.000 0.800 94 P CB 0.789 32.397 31.700 -0.153 0.000 0.787 95 K N -0.417 120.149 120.400 0.278 0.000 2.800 95 K HA 0.194 4.518 4.320 0.008 0.000 0.275 95 K C -3.065 173.739 176.600 0.340 0.000 1.294 95 K CA -1.225 55.231 56.287 0.282 0.000 1.014 95 K CB 1.642 34.237 32.500 0.158 0.000 1.380 95 K HN -0.101 nan 8.250 nan 0.000 0.543 96 P HA 0.179 nan 4.420 nan 0.000 0.277 96 P C -0.234 177.044 177.300 -0.035 0.000 1.354 96 P CA 0.015 63.028 63.100 -0.145 0.000 0.891 96 P CB 1.071 32.647 31.700 -0.208 0.000 1.058 97 E N 2.332 122.525 120.200 -0.012 0.000 2.127 97 E HA 0.043 4.398 4.350 0.008 0.000 0.191 97 E C 0.758 177.385 176.600 0.044 0.000 0.964 97 E CA 0.381 56.801 56.400 0.033 0.000 0.832 97 E CB 0.410 30.139 29.700 0.049 0.000 0.790 97 E HN 0.318 nan 8.360 nan 0.000 0.465 98 R N 1.029 121.556 120.500 0.044 0.000 2.480 98 R HA 0.414 4.759 4.340 0.008 0.000 0.306 98 R C -1.615 174.806 176.300 0.201 0.000 0.958 98 R CA -0.339 55.841 56.100 0.134 0.000 0.861 98 R CB 1.661 32.025 30.300 0.105 0.000 1.171 98 R HN -0.141 nan 8.270 nan 0.000 0.445 99 V N 5.065 125.097 119.914 0.197 0.000 2.735 99 V HA 0.510 4.635 4.120 0.008 0.000 0.310 99 V C -1.096 174.944 176.094 -0.091 0.000 1.061 99 V CA -0.965 61.359 62.300 0.041 0.000 0.913 99 V CB 1.919 33.694 31.823 -0.080 0.000 1.005 99 V HN 0.602 nan 8.190 nan 0.000 0.428 100 L N 5.216 126.195 121.223 -0.406 0.000 2.365 100 L HA 0.726 5.070 4.340 0.008 0.000 0.273 100 L C -0.947 175.738 176.870 -0.308 0.000 1.000 100 L CA -0.004 54.504 54.840 -0.552 0.000 0.819 100 L CB 1.580 42.971 42.059 -1.113 0.000 1.284 100 L HN 0.581 nan 8.230 nan 0.000 0.418 101 I N 5.978 126.401 120.570 -0.244 0.000 2.382 101 I HA 0.355 4.529 4.170 0.008 0.000 0.286 101 I C -0.809 175.214 176.117 -0.157 0.000 1.002 101 I CA -0.488 60.707 61.300 -0.175 0.000 1.135 101 I CB 1.622 39.526 38.000 -0.160 0.000 1.288 101 I HN 0.458 nan 8.210 nan 0.000 0.448 102 I N 6.121 126.638 120.570 -0.088 0.000 2.325 102 I HA 0.598 4.772 4.170 0.008 0.000 0.291 102 I C 0.945 177.033 176.117 -0.048 0.000 1.019 102 I CA 0.732 61.999 61.300 -0.053 0.000 1.302 102 I CB 0.756 38.799 38.000 0.071 0.000 1.401 102 I HN 0.863 nan 8.210 nan 0.000 0.485 103 G N 4.385 113.133 108.800 -0.086 0.000 2.488 103 G HA2 0.178 4.143 3.960 0.008 0.000 0.237 103 G HA3 0.178 4.143 3.960 0.008 0.000 0.237 103 G C 0.604 175.456 174.900 -0.081 0.000 1.209 103 G CA -0.109 44.946 45.100 -0.074 0.000 0.929 103 G HN 1.679 nan 8.290 nan 0.000 0.578 104 G N -0.816 107.954 108.800 -0.050 0.000 2.273 104 G HA2 0.162 4.127 3.960 0.008 0.000 0.280 104 G HA3 0.162 4.127 3.960 0.008 0.000 0.280 104 G C 1.908 176.752 174.900 -0.093 0.000 1.047 104 G CA 1.234 46.295 45.100 -0.065 0.000 0.869 104 G HN 2.356 nan 8.290 nan 0.000 0.502 105 G N 0.636 109.386 108.800 -0.084 0.000 2.432 105 G HA2 -0.037 3.928 3.960 0.008 0.000 0.219 105 G HA3 -0.037 3.928 3.960 0.008 0.000 0.219 105 G C 1.273 176.119 174.900 -0.089 0.000 1.135 105 G CA 1.522 46.569 45.100 -0.088 0.000 0.767 105 G HN 0.847 nan 8.290 nan 0.000 0.550 106 D N -1.091 119.251 120.400 -0.096 0.000 2.348 106 D HA 0.222 4.866 4.640 0.008 0.000 0.216 106 D C 1.835 178.058 176.300 -0.129 0.000 0.970 106 D CA 1.017 54.952 54.000 -0.109 0.000 0.889 106 D CB -0.387 40.331 40.800 -0.138 0.000 0.912 106 D HN 0.478 nan 8.370 nan 0.000 0.524 107 G N -0.827 107.880 108.800 -0.156 0.000 2.157 107 G HA2 -0.261 3.704 3.960 0.008 0.000 0.248 107 G HA3 -0.261 3.704 3.960 0.008 0.000 0.248 107 G C 1.140 175.881 174.900 -0.265 0.000 0.979 107 G CA 0.319 45.316 45.100 -0.172 0.000 0.650 107 G HN 0.655 nan 8.290 nan 0.000 0.529 108 G N -0.039 108.482 108.800 -0.465 0.000 2.404 108 G HA2 0.066 4.030 3.960 0.008 0.000 0.215 108 G HA3 0.066 4.030 3.960 0.008 0.000 0.215 108 G C 1.744 176.253 174.900 -0.653 0.000 1.174 108 G CA 1.932 46.469 45.100 -0.938 0.000 0.780 108 G HN 0.913 nan 8.290 nan 0.000 0.537 109 V N 0.636 120.294 119.914 -0.426 0.000 2.515 109 V HA -0.069 4.055 4.120 0.008 0.000 0.250 109 V C 2.640 178.602 176.094 -0.220 0.000 1.058 109 V CA 1.292 63.455 62.300 -0.228 0.000 1.064 109 V CB -0.259 31.475 31.823 -0.149 0.000 0.675 109 V HN 0.315 nan 8.190 nan 0.000 0.461 110 L N 0.635 121.733 121.223 -0.207 0.000 2.046 110 L HA -0.142 4.203 4.340 0.008 0.000 0.208 110 L C 2.565 179.338 176.870 -0.162 0.000 1.077 110 L CA 2.035 56.770 54.840 -0.176 0.000 0.747 110 L CB -0.842 41.121 42.059 -0.160 0.000 0.896 110 L HN 0.231 nan 8.230 nan 0.000 0.432 111 R N -0.694 119.708 120.500 -0.163 0.000 2.091 111 R HA -0.175 4.169 4.340 0.008 0.000 0.238 111 R C 1.945 178.173 176.300 -0.120 0.000 1.136 111 R CA 1.716 57.741 56.100 -0.125 0.000 0.959 111 R CB -0.118 30.118 30.300 -0.106 0.000 0.856 111 R HN 0.448 nan 8.270 nan 0.000 0.437 112 E N 0.263 120.375 120.200 -0.147 0.000 2.112 112 E HA -0.113 4.241 4.350 0.008 0.000 0.190 112 E C 2.133 178.626 176.600 -0.178 0.000 0.979 112 E CA 1.320 57.615 56.400 -0.174 0.000 0.814 112 E CB -0.259 29.250 29.700 -0.319 0.000 0.762 112 E HN 0.412 nan 8.360 nan 0.000 0.460 113 V N -0.381 119.418 119.914 -0.193 0.000 2.407 113 V HA -0.175 3.949 4.120 0.008 0.000 0.248 113 V C 2.269 178.335 176.094 -0.047 0.000 1.055 113 V CA 1.371 63.584 62.300 -0.146 0.000 1.049 113 V CB -0.895 30.814 31.823 -0.190 0.000 0.662 113 V HN 0.114 nan 8.190 nan 0.000 0.455 114 L N -0.449 120.721 121.223 -0.089 0.000 2.465 114 L HA 0.035 4.379 4.340 0.008 0.000 0.224 114 L C 2.961 179.761 176.870 -0.117 0.000 1.145 114 L CA 0.970 55.761 54.840 -0.081 0.000 0.834 114 L CB -0.536 41.468 42.059 -0.093 0.000 0.944 114 L HN 0.295 nan 8.230 nan 0.000 0.451 115 R N -1.107 119.255 120.500 -0.230 0.000 2.152 115 R HA -0.042 4.303 4.340 0.008 0.000 0.232 115 R C 0.461 176.431 176.300 -0.550 0.000 1.117 115 R CA 0.450 56.180 56.100 -0.617 0.000 0.981 115 R CB -0.247 29.282 30.300 -1.286 0.000 0.870 115 R HN 0.438 nan 8.270 nan 0.000 0.451 116 H N -0.579 118.357 119.070 -0.223 0.000 2.848 116 H HA 0.005 4.566 4.556 0.007 0.000 0.317 116 H C 1.212 176.591 175.328 0.085 0.000 1.046 116 H CA 0.145 56.250 56.048 0.095 0.000 1.470 116 H CB 1.426 31.265 29.762 0.129 0.000 1.483 116 H HN 0.286 nan 8.280 nan 0.000 0.548 117 G N 2.280 111.217 108.800 0.228 0.000 2.443 117 G HA2 -0.272 3.692 3.960 0.008 0.000 0.219 117 G HA3 -0.272 3.692 3.960 0.008 0.000 0.219 117 G C 1.703 176.684 174.900 0.134 0.000 1.131 117 G CA 1.038 46.228 45.100 0.150 0.000 0.775 117 G HN 0.655 nan 8.290 nan 0.000 0.547 118 T N -0.976 113.679 114.554 0.168 0.000 2.915 118 T HA 0.036 4.390 4.350 0.008 0.000 0.269 118 T C 1.136 175.895 174.700 0.099 0.000 1.071 118 T CA 0.307 62.486 62.100 0.132 0.000 1.132 118 T CB -0.309 68.650 68.868 0.153 0.000 0.878 118 T HN -0.057 nan 8.240 nan 0.000 0.479 119 V N 2.944 122.917 119.914 0.098 0.000 2.409 119 V HA 0.081 4.205 4.120 0.008 0.000 0.270 119 V C 1.297 177.427 176.094 0.061 0.000 1.019 119 V CA 0.159 62.493 62.300 0.056 0.000 1.066 119 V CB 0.145 31.983 31.823 0.025 0.000 1.021 119 V HN 0.516 nan 8.190 nan 0.000 0.476 120 E N 2.680 122.924 120.200 0.074 0.000 2.122 120 E HA 0.037 4.392 4.350 0.008 0.000 0.190 120 E C 0.280 176.972 176.600 0.152 0.000 0.977 120 E CA 0.595 57.051 56.400 0.093 0.000 0.820 120 E CB 0.381 30.131 29.700 0.083 0.000 0.770 120 E HN 0.819 nan 8.360 nan 0.000 0.462 121 H N -1.567 117.521 119.070 0.030 0.000 3.046 121 H HA 0.328 4.889 4.556 0.008 0.000 0.361 121 H C -1.983 173.374 175.328 0.049 0.000 1.235 121 H CA -1.012 55.059 56.048 0.037 0.000 1.146 121 H CB 1.902 31.692 29.762 0.046 0.000 1.859 121 H HN 0.028 nan 8.280 nan 0.000 0.548 122 C N 4.311 123.303 119.300 -0.514 0.000 2.446 122 C HA 0.456 4.921 4.460 0.008 0.000 0.329 122 C C -1.305 173.479 174.990 -0.344 0.000 1.166 122 C CA -0.589 58.263 59.018 -0.277 0.000 1.341 122 C CB 0.132 27.745 27.740 -0.212 0.000 1.970 122 C HN 0.792 nan 8.230 nan 0.000 0.452 123 D N 3.979 124.334 120.400 -0.074 0.000 2.177 123 D HA 0.488 5.133 4.640 0.008 0.000 0.247 123 D C -0.621 175.567 176.300 -0.185 0.000 1.063 123 D CA 0.176 54.150 54.000 -0.045 0.000 0.867 123 D CB 1.965 42.878 40.800 0.188 0.000 1.168 123 D HN 0.634 nan 8.370 nan 0.000 0.445 124 L N 1.933 123.028 121.223 -0.214 0.000 2.381 124 L HA 0.434 4.778 4.340 0.008 0.000 0.274 124 L C -1.522 175.179 176.870 -0.281 0.000 0.988 124 L CA -0.649 54.051 54.840 -0.234 0.000 0.824 124 L CB 1.691 43.643 42.059 -0.179 0.000 1.263 124 L HN 0.066 nan 8.230 nan 0.000 0.410 125 V N 3.867 123.589 119.914 -0.319 0.000 2.380 125 V HA 0.482 4.606 4.120 0.008 0.000 0.286 125 V C -0.922 175.042 176.094 -0.216 0.000 1.015 125 V CA -0.498 61.606 62.300 -0.325 0.000 0.834 125 V CB 1.405 32.927 31.823 -0.502 0.000 1.009 125 V HN 0.649 nan 8.190 nan 0.000 0.428 126 D N 2.402 122.694 120.400 -0.180 0.000 2.433 126 D HA 0.459 5.104 4.640 0.008 0.000 0.236 126 D C 0.554 176.742 176.300 -0.187 0.000 1.026 126 D CA -0.583 53.318 54.000 -0.166 0.000 0.884 126 D CB 2.689 43.409 40.800 -0.133 0.000 1.384 126 D HN 0.396 nan 8.370 nan 0.000 0.477 127 I N 0.539 120.954 120.570 -0.258 0.000 2.703 127 I HA -0.004 4.170 4.170 0.008 0.000 0.259 127 I C 0.203 176.111 176.117 -0.348 0.000 1.151 127 I CA 0.443 61.503 61.300 -0.400 0.000 1.470 127 I CB 0.424 38.010 38.000 -0.690 0.000 1.112 127 I HN 0.249 nan 8.210 nan 0.000 0.437 128 D N 0.463 120.738 120.400 -0.208 0.000 2.396 128 D HA 0.151 4.796 4.640 0.008 0.000 0.225 128 D C 0.894 177.203 176.300 0.013 0.000 1.121 128 D CA 0.065 54.072 54.000 0.012 0.000 0.853 128 D CB 1.734 42.569 40.800 0.058 0.000 1.043 128 D HN 0.306 nan 8.370 nan 0.000 0.500 129 G N 3.148 111.982 108.800 0.057 0.000 2.511 129 G HA2 -0.153 3.812 3.960 0.008 0.000 0.217 129 G HA3 -0.153 3.812 3.960 0.008 0.000 0.217 129 G C 1.225 176.128 174.900 0.005 0.000 1.133 129 G CA 0.197 45.309 45.100 0.020 0.000 0.792 129 G HN 0.496 nan 8.290 nan 0.000 0.539 130 E N -0.072 120.139 120.200 0.018 0.000 2.152 130 E HA 0.048 4.402 4.350 0.008 0.000 0.192 130 E C 1.239 177.788 176.600 -0.085 0.000 0.983 130 E CA -0.216 56.167 56.400 -0.028 0.000 0.818 130 E CB 0.131 29.826 29.700 -0.008 0.000 0.758 130 E HN 0.216 nan 8.360 nan 0.000 0.467 134 Q N 0.769 120.521 119.800 -0.080 0.000 2.172 134 Q HA 0.123 4.468 4.340 0.008 0.000 0.200 134 Q C 1.982 178.039 176.000 0.097 0.000 0.964 134 Q CA 1.086 56.867 55.803 -0.036 0.000 0.855 134 Q CB -0.031 28.606 28.738 -0.170 0.000 0.918 134 Q HN 0.065 nan 8.270 nan 0.000 0.444 135 S N 1.132 116.878 115.700 0.077 0.000 2.368 135 S HA -0.088 4.386 4.470 0.008 0.000 0.224 135 S C 1.806 176.474 174.600 0.113 0.000 1.029 135 S CA 0.968 59.264 58.200 0.160 0.000 0.988 135 S CB -0.037 63.184 63.200 0.036 0.000 0.838 135 S HN 0.335 nan 8.310 nan 0.000 0.462 136 K N 0.863 121.274 120.400 0.018 0.000 2.152 136 K HA -0.190 4.134 4.320 0.008 0.000 0.206 136 K C 2.411 178.975 176.600 -0.061 0.000 1.048 136 K CA 1.430 57.707 56.287 -0.017 0.000 0.933 136 K CB -0.107 32.373 32.500 -0.034 0.000 0.721 136 K HN 0.359 nan 8.250 nan 0.000 0.447 137 Q N -0.565 119.153 119.800 -0.138 0.000 2.089 137 Q HA -0.075 4.269 4.340 0.008 0.000 0.195 137 Q C 1.531 177.290 176.000 -0.402 0.000 0.963 137 Q CA 1.022 56.627 55.803 -0.330 0.000 0.834 137 Q CB 0.360 28.779 28.738 -0.531 0.000 0.906 137 Q HN 0.414 nan 8.270 nan 0.000 0.452 138 H N -1.916 117.134 119.070 -0.033 0.000 2.648 138 H HA 0.151 4.712 4.556 0.008 0.000 0.265 138 H C -0.290 174.752 175.328 -0.477 0.000 0.961 138 H CA 0.281 56.192 56.048 -0.227 0.000 1.185 138 H CB 0.638 30.246 29.762 -0.256 0.000 1.449 138 H HN 0.155 nan 8.280 nan 0.000 0.523 139 F N 1.984 121.969 119.950 0.057 0.000 2.542 139 F HA 0.270 4.801 4.527 0.007 0.000 0.323 139 F C -1.732 174.073 175.800 0.009 0.000 1.411 139 F CA -1.950 56.073 58.000 0.038 0.000 1.124 139 F CB 1.445 40.468 39.000 0.037 0.000 1.331 139 F HN -0.064 nan 8.300 nan 0.000 0.560 140 P HA -0.193 nan 4.420 nan 0.000 0.217 140 P C 1.294 178.632 177.300 0.064 0.000 1.150 140 P CA 1.377 64.508 63.100 0.052 0.000 0.832 140 P CB 0.418 32.124 31.700 0.010 0.000 0.787 141 Q N -0.449 119.404 119.800 0.089 0.000 2.226 141 Q HA -0.035 4.310 4.340 0.008 0.000 0.204 141 Q C 2.332 178.385 176.000 0.089 0.000 0.975 141 Q CA 1.007 56.862 55.803 0.087 0.000 0.866 141 Q CB -0.634 28.169 28.738 0.107 0.000 0.915 141 Q HN 0.430 nan 8.270 nan 0.000 0.440 142 I N 0.062 120.704 120.570 0.118 0.000 2.429 142 I HA -0.131 4.044 4.170 0.008 0.000 0.247 142 I C 1.904 178.013 176.117 -0.013 0.000 1.099 142 I CA 1.129 62.462 61.300 0.055 0.000 1.422 142 I CB -0.129 37.917 38.000 0.077 0.000 1.112 142 I HN 0.063 nan 8.210 nan 0.000 0.430 143 S N 0.271 115.983 115.700 0.020 0.000 2.575 143 S HA 0.125 4.599 4.470 0.008 0.000 0.215 143 S C 1.796 176.383 174.600 -0.022 0.000 0.966 143 S CA -0.264 57.927 58.200 -0.015 0.000 0.911 143 S CB -0.224 62.980 63.200 0.008 0.000 0.780 143 S HN 0.255 nan 8.310 nan 0.000 0.514 144 R N 1.426 121.918 120.500 -0.012 0.000 2.117 144 R HA -0.019 4.325 4.340 0.008 0.000 0.243 144 R C 1.848 178.129 176.300 -0.032 0.000 1.143 144 R CA 1.659 57.749 56.100 -0.016 0.000 0.968 144 R CB -0.425 29.870 30.300 -0.008 0.000 0.863 144 R HN 0.410 nan 8.270 nan 0.000 0.444 145 S N 0.615 116.286 115.700 -0.048 0.000 2.561 145 S HA 0.058 4.533 4.470 0.008 0.000 0.225 145 S C 1.604 176.162 174.600 -0.069 0.000 0.977 145 S CA 0.346 58.508 58.200 -0.063 0.000 0.926 145 S CB 0.042 63.192 63.200 -0.083 0.000 0.769 145 S HN 0.240 nan 8.310 nan 0.000 0.533 146 L N 0.642 121.826 121.223 -0.064 0.000 2.265 146 L HA -0.052 4.292 4.340 0.008 0.000 0.215 146 L C 2.228 179.069 176.870 -0.049 0.000 1.117 146 L CA 1.011 55.812 54.840 -0.064 0.000 0.782 146 L CB -0.411 41.613 42.059 -0.057 0.000 0.914 146 L HN 0.307 nan 8.230 nan 0.000 0.441 147 A N -1.830 120.967 122.820 -0.038 0.000 2.345 147 A HA 0.003 4.328 4.320 0.008 0.000 0.225 147 A C 0.600 178.170 177.584 -0.024 0.000 1.243 147 A CA -0.266 51.755 52.037 -0.026 0.000 0.875 147 A CB -0.269 18.719 19.000 -0.020 0.000 0.929 147 A HN 0.201 nan 8.150 nan 0.000 0.502 148 D N 1.053 121.432 120.400 -0.034 0.000 2.424 148 D HA 0.086 4.730 4.640 0.008 0.000 0.244 148 D C -1.300 174.988 176.300 -0.019 0.000 1.134 148 D CA -1.283 52.699 54.000 -0.030 0.000 0.881 148 D CB 1.348 42.120 40.800 -0.047 0.000 1.191 148 D HN 0.069 nan 8.370 nan 0.000 0.445 149 P HA -0.116 nan 4.420 nan 0.000 0.219 149 P C 0.903 178.231 177.300 0.048 0.000 1.146 149 P CA 0.934 64.049 63.100 0.024 0.000 0.808 149 P CB 0.266 31.981 31.700 0.026 0.000 0.779 150 R N -0.641 119.869 120.500 0.016 0.000 2.299 150 R HA 0.275 4.620 4.340 0.008 0.000 0.197 150 R C 0.764 176.945 176.300 -0.200 0.000 0.971 150 R CA 0.013 56.117 56.100 0.008 0.000 1.030 150 R CB 0.096 30.391 30.300 -0.008 0.000 0.932 150 R HN 0.110 nan 8.270 nan 0.000 0.477 151 A N 0.840 123.565 122.820 -0.159 0.000 2.288 151 A HA 0.379 4.704 4.320 0.008 0.000 0.320 151 A C -0.457 177.052 177.584 -0.125 0.000 1.217 151 A CA -0.306 51.594 52.037 -0.229 0.000 0.840 151 A CB 1.124 20.034 19.000 -0.150 0.000 1.179 151 A HN -0.027 nan 8.150 nan 0.000 0.504 152 T N 2.868 117.342 114.554 -0.133 0.000 2.801 152 T HA 0.413 4.767 4.350 0.008 0.000 0.306 152 T C -0.190 174.489 174.700 -0.035 0.000 1.020 152 T CA -0.115 62.004 62.100 0.032 0.000 0.948 152 T CB 0.443 69.444 68.868 0.221 0.000 0.962 152 T HN 0.391 nan 8.240 nan 0.000 0.465 153 V N 5.506 125.393 119.914 -0.046 0.000 2.465 153 V HA 0.476 4.601 4.120 0.008 0.000 0.279 153 V C 0.434 176.488 176.094 -0.066 0.000 1.045 153 V CA -0.578 61.676 62.300 -0.077 0.000 0.938 153 V CB 1.114 32.894 31.823 -0.071 0.000 0.986 153 V HN 0.689 nan 8.190 nan 0.000 0.467 154 R N 2.991 123.427 120.500 -0.107 0.000 2.621 154 R HA 0.664 5.009 4.340 0.008 0.000 0.292 154 R C -1.481 174.757 176.300 -0.103 0.000 0.969 154 R CA -0.739 55.305 56.100 -0.095 0.000 0.887 154 R CB 2.443 32.662 30.300 -0.135 0.000 1.180 154 R HN 0.503 nan 8.270 nan 0.000 0.450 155 V N 2.803 122.679 119.914 -0.063 0.000 2.350 155 V HA 0.746 4.870 4.120 0.008 0.000 0.276 155 V C 0.492 176.556 176.094 -0.049 0.000 1.028 155 V CA -0.015 62.249 62.300 -0.060 0.000 0.860 155 V CB 1.036 32.844 31.823 -0.024 0.000 0.990 155 V HN 1.057 nan 8.190 nan 0.000 0.453 156 G N 3.786 112.535 108.800 -0.085 0.000 2.317 156 G HA2 0.281 4.246 3.960 0.008 0.000 0.293 156 G HA3 0.281 4.246 3.960 0.008 0.000 0.293 156 G C -1.796 173.042 174.900 -0.103 0.000 1.287 156 G CA -0.783 44.279 45.100 -0.062 0.000 0.850 156 G HN 0.501 nan 8.290 nan 0.000 0.515 157 D N -0.119 120.248 120.400 -0.056 0.000 2.343 157 D HA 0.471 5.115 4.640 0.008 0.000 0.255 157 D C 1.558 177.856 176.300 -0.004 0.000 1.187 157 D CA 0.846 54.804 54.000 -0.068 0.000 0.875 157 D CB 1.203 41.985 40.800 -0.031 0.000 1.136 157 D HN 0.604 nan 8.370 nan 0.000 0.469 158 G N 3.518 112.286 108.800 -0.052 0.000 2.448 158 G HA2 -0.154 3.810 3.960 0.008 0.000 0.218 158 G HA3 -0.154 3.810 3.960 0.008 0.000 0.218 158 G C 1.338 176.324 174.900 0.144 0.000 1.135 158 G CA 0.209 45.329 45.100 0.034 0.000 0.784 158 G HN 0.465 nan 8.290 nan 0.000 0.543 159 L N 1.334 122.581 121.223 0.040 0.000 2.027 159 L HA 0.063 4.408 4.340 0.008 0.000 0.206 159 L C 3.241 180.214 176.870 0.172 0.000 1.074 159 L CA 1.729 56.647 54.840 0.130 0.000 0.745 159 L CB -1.584 40.526 42.059 0.085 0.000 0.898 159 L HN 0.310 nan 8.230 nan 0.000 0.433 160 A N -0.848 122.049 122.820 0.129 0.000 1.933 160 A HA -0.253 4.072 4.320 0.008 0.000 0.218 160 A C 2.272 179.950 177.584 0.156 0.000 1.175 160 A CA 1.407 53.517 52.037 0.121 0.000 0.628 160 A CB -0.828 18.228 19.000 0.095 0.000 0.814 160 A HN 0.351 nan 8.150 nan 0.000 0.444 161 F N 1.188 121.177 119.950 0.065 0.000 2.075 161 F HA -0.181 4.351 4.527 0.008 0.000 0.297 161 F C 2.363 178.228 175.800 0.109 0.000 1.113 161 F CA 2.325 60.372 58.000 0.078 0.000 1.218 161 F CB -0.350 38.691 39.000 0.067 0.000 0.984 161 F HN 0.119 nan 8.300 nan 0.000 0.472 162 V N -0.661 119.395 119.914 0.237 0.000 2.515 162 V HA -0.177 3.947 4.120 0.008 0.000 0.250 162 V C 2.420 178.536 176.094 0.037 0.000 1.058 162 V CA 2.045 64.429 62.300 0.139 0.000 1.064 162 V CB -1.208 30.784 31.823 0.283 0.000 0.675 162 V HN 0.439 nan 8.190 nan 0.000 0.461 163 R N -0.044 120.497 120.500 0.068 0.000 2.115 163 R HA -0.092 4.252 4.340 0.008 0.000 0.230 163 R C 2.233 178.521 176.300 -0.019 0.000 1.111 163 R CA 1.625 57.748 56.100 0.039 0.000 0.976 163 R CB -0.120 30.223 30.300 0.072 0.000 0.870 163 R HN 0.570 nan 8.270 nan 0.000 0.445 164 Q N -0.558 119.202 119.800 -0.066 0.000 2.360 164 Q HA 0.093 4.438 4.340 0.008 0.000 0.202 164 Q C -0.590 175.302 176.000 -0.180 0.000 0.915 164 Q CA 0.349 56.091 55.803 -0.101 0.000 0.943 164 Q CB 1.288 29.976 28.738 -0.084 0.000 1.064 164 Q HN 0.088 nan 8.270 nan 0.000 0.511 165 T N 3.117 117.533 114.554 -0.230 0.000 2.780 165 T HA 0.262 4.617 4.350 0.008 0.000 0.294 165 T C -2.314 172.308 174.700 -0.129 0.000 0.949 165 T CA -1.421 60.533 62.100 -0.242 0.000 1.074 165 T CB 1.008 69.728 68.868 -0.247 0.000 0.910 165 T HN 0.056 nan 8.240 nan 0.000 0.501 166 P HA 0.206 nan 4.420 nan 0.000 0.274 166 P C -0.449 176.801 177.300 -0.083 0.000 1.260 166 P CA -0.518 62.527 63.100 -0.092 0.000 0.793 166 P CB 0.506 32.151 31.700 -0.093 0.000 1.048 167 D N -0.135 120.226 120.400 -0.065 0.000 2.361 167 D HA 0.010 4.654 4.640 0.008 0.000 0.239 167 D C 0.630 176.891 176.300 -0.064 0.000 1.200 167 D CA 0.286 54.253 54.000 -0.054 0.000 0.915 167 D CB -0.499 40.273 40.800 -0.047 0.000 1.170 167 D HN 0.323 nan 8.370 nan 0.000 0.444 168 N N 0.040 118.712 118.700 -0.047 0.000 2.708 168 N HA -0.183 4.561 4.740 0.008 0.000 0.251 168 N C 0.257 175.716 175.510 -0.085 0.000 1.017 168 N CA 0.653 53.678 53.050 -0.043 0.000 0.742 168 N CB -1.096 37.369 38.487 -0.036 0.000 0.943 168 N HN 0.392 nan 8.380 nan 0.000 0.539 169 T N -1.566 112.899 114.554 -0.148 0.000 3.010 169 T HA 0.023 4.377 4.350 0.008 0.000 0.252 169 T C 0.422 174.859 174.700 -0.437 0.000 1.047 169 T CA 0.867 62.759 62.100 -0.348 0.000 1.140 169 T CB 0.110 68.650 68.868 -0.546 0.000 0.885 169 T HN 0.280 nan 8.240 nan 0.000 0.464 170 Y N 1.321 121.631 120.300 0.015 0.000 2.446 170 Y HA 0.393 4.948 4.550 0.008 0.000 0.338 170 Y C 0.965 176.859 175.900 -0.009 0.000 1.055 170 Y CA -1.639 56.468 58.100 0.011 0.000 1.101 170 Y CB 1.074 39.551 38.460 0.028 0.000 1.221 170 Y HN -0.051 nan 8.280 nan 0.000 0.460 171 D N 0.659 121.120 120.400 0.102 0.000 2.216 171 D HA 0.075 4.719 4.640 0.008 0.000 0.208 171 D C -0.368 175.845 176.300 -0.145 0.000 0.960 171 D CA 1.184 55.117 54.000 -0.111 0.000 0.861 171 D CB 0.665 41.199 40.800 -0.442 0.000 0.985 171 D HN 0.155 nan 8.370 nan 0.000 0.493 172 V N 1.196 121.059 119.914 -0.083 0.000 2.709 172 V HA 0.361 4.485 4.120 0.008 0.000 0.308 172 V C -0.343 175.717 176.094 -0.056 0.000 1.062 172 V CA -0.803 61.459 62.300 -0.062 0.000 0.901 172 V CB 2.973 34.718 31.823 -0.129 0.000 1.003 172 V HN -0.257 nan 8.190 nan 0.000 0.425 173 V N 5.566 125.453 119.914 -0.044 0.000 2.409 173 V HA 0.500 4.625 4.120 0.008 0.000 0.290 173 V C -0.391 175.656 176.094 -0.078 0.000 1.017 173 V CA -0.281 61.959 62.300 -0.099 0.000 0.841 173 V CB 1.674 33.462 31.823 -0.058 0.000 1.003 173 V HN 0.699 nan 8.190 nan 0.000 0.426 174 I N 5.948 126.455 120.570 -0.104 0.000 2.312 174 I HA 0.431 4.605 4.170 0.008 0.000 0.290 174 I C -0.229 175.862 176.117 -0.044 0.000 1.008 174 I CA -0.297 60.952 61.300 -0.084 0.000 1.226 174 I CB 1.437 39.364 38.000 -0.121 0.000 1.371 174 I HN 0.449 nan 8.210 nan 0.000 0.468 175 I N 5.694 126.268 120.570 0.008 0.000 2.276 175 I HA 0.091 4.265 4.170 0.008 0.000 0.290 175 I C -0.029 176.134 176.117 0.076 0.000 1.109 175 I CA -0.078 61.268 61.300 0.077 0.000 1.229 175 I CB 0.435 38.535 38.000 0.166 0.000 1.452 175 I HN 0.522 nan 8.210 nan 0.000 0.497 176 D N 5.194 125.628 120.400 0.057 0.000 2.767 176 D HA 0.178 4.822 4.640 0.008 0.000 0.241 176 D C -0.210 176.149 176.300 0.098 0.000 1.187 176 D CA 0.151 54.212 54.000 0.102 0.000 0.999 176 D CB 0.351 41.208 40.800 0.096 0.000 1.042 176 D HN 0.491 nan 8.370 nan 0.000 0.510 177 T N -0.941 113.681 114.554 0.113 0.000 3.003 177 T HA 0.213 4.567 4.350 0.008 0.000 0.354 177 T C 0.172 174.954 174.700 0.137 0.000 1.651 177 T CA -0.564 61.592 62.100 0.093 0.000 1.103 177 T CB 1.099 69.994 68.868 0.045 0.000 1.450 177 T HN -0.121 nan 8.240 nan 0.000 0.484 178 T N 2.838 117.466 114.554 0.123 0.000 3.145 178 T HA 0.271 4.625 4.350 0.008 0.000 0.255 178 T C 0.791 175.601 174.700 0.183 0.000 1.039 178 T CA 0.556 62.749 62.100 0.157 0.000 0.928 178 T CB -0.251 68.694 68.868 0.127 0.000 1.029 178 T HN 0.849 nan 8.240 nan 0.000 0.554 179 D N -1.368 119.120 120.400 0.148 0.000 4.339 179 D HA -0.078 4.566 4.640 0.008 0.000 0.142 179 D C -2.410 173.768 176.300 -0.204 0.000 0.400 179 D CA -0.174 53.869 54.000 0.073 0.000 0.605 179 D CB -1.417 39.445 40.800 0.104 0.000 1.628 179 D HN 0.233 nan 8.370 nan 0.000 0.161 185 S N 0.967 116.389 115.700 -0.462 0.000 3.455 185 S HA 0.356 4.831 4.470 0.008 0.000 0.288 185 S C -0.030 174.410 174.600 -0.268 0.000 1.231 185 S CA -0.078 57.772 58.200 -0.583 0.000 1.031 185 S CB 0.166 62.407 63.200 -1.598 0.000 1.570 185 S HN 0.386 nan 8.310 nan 0.000 0.519 186 K N 3.000 123.360 120.400 -0.066 0.000 2.274 186 K HA 0.412 4.736 4.320 0.008 0.000 0.262 186 K C 0.388 177.112 176.600 0.208 0.000 0.961 186 K CA -0.972 55.340 56.287 0.042 0.000 0.833 186 K CB 1.150 33.674 32.500 0.040 0.000 1.102 186 K HN 0.533 nan 8.250 nan 0.000 0.436 187 L N 3.762 125.101 121.223 0.193 0.000 2.346 187 L HA -0.252 4.093 4.340 0.008 0.000 0.468 187 L C -0.009 177.083 176.870 0.371 0.000 0.714 187 L CA 2.288 57.271 54.840 0.238 0.000 3.079 187 L CB -1.149 41.021 42.059 0.185 0.000 0.758 187 L HN 0.863 nan 8.230 nan 0.000 0.731 188 F N -3.054 116.925 119.950 0.048 0.000 2.991 188 F HA 0.526 5.057 4.527 0.007 0.000 0.315 188 F C 0.946 176.863 175.800 0.195 0.000 1.263 188 F CA 0.320 58.368 58.000 0.080 0.000 0.886 188 F CB -0.915 38.083 39.000 -0.004 0.000 1.589 188 F HN -0.131 nan 8.300 nan 0.000 0.488 189 G N 0.965 109.678 108.800 -0.145 0.000 2.417 189 G HA2 -0.048 3.916 3.960 0.008 0.000 0.212 189 G HA3 -0.048 3.916 3.960 0.008 0.000 0.212 189 G C 1.156 176.338 174.900 0.470 0.000 1.187 189 G CA 0.909 46.035 45.100 0.045 0.000 0.804 189 G HN 0.421 nan 8.290 nan 0.000 0.534 190 E N 0.684 121.128 120.200 0.406 0.000 2.048 190 E HA -0.206 4.149 4.350 0.008 0.000 0.202 190 E C 2.916 179.693 176.600 0.295 0.000 1.021 190 E CA 1.211 57.880 56.400 0.449 0.000 0.825 190 E CB -0.254 29.620 29.700 0.290 0.000 0.756 190 E HN 0.369 nan 8.360 nan 0.000 0.454 191 A N 0.809 123.767 122.820 0.230 0.000 1.933 191 A HA -0.180 4.144 4.320 0.008 0.000 0.218 191 A C 1.983 179.686 177.584 0.199 0.000 1.175 191 A CA 1.188 53.335 52.037 0.184 0.000 0.628 191 A CB -0.654 18.449 19.000 0.171 0.000 0.814 191 A HN 0.332 nan 8.150 nan 0.000 0.444 192 F N -0.596 119.379 119.950 0.042 0.000 2.113 192 F HA -0.124 4.408 4.527 0.007 0.000 0.297 192 F C 1.990 177.717 175.800 -0.121 0.000 1.103 192 F CA 1.347 59.301 58.000 -0.077 0.000 1.248 192 F CB -0.581 38.264 39.000 -0.258 0.000 0.999 192 F HN 0.290 nan 8.300 nan 0.000 0.475 193 Y N 0.450 120.681 120.300 -0.115 0.000 2.373 193 Y HA -0.069 4.486 4.550 0.007 0.000 0.293 193 Y C 2.387 178.230 175.900 -0.096 0.000 1.129 193 Y CA 1.051 59.042 58.100 -0.182 0.000 1.226 193 Y CB -0.438 38.014 38.460 -0.012 0.000 1.000 193 Y HN -0.067 nan 8.280 nan 0.000 0.549 194 K N 0.186 120.622 120.400 0.061 0.000 2.057 194 K HA -0.158 4.166 4.320 0.008 0.000 0.206 194 K C 1.420 177.999 176.600 -0.034 0.000 1.050 194 K CA 1.451 57.741 56.287 0.004 0.000 0.935 194 K CB -0.380 32.134 32.500 0.023 0.000 0.715 194 K HN 0.319 nan 8.250 nan 0.000 0.439 195 D N 0.676 121.052 120.400 -0.040 0.000 2.104 195 D HA -0.133 4.512 4.640 0.008 0.000 0.194 195 D C 2.026 178.277 176.300 -0.082 0.000 0.994 195 D CA 0.881 54.855 54.000 -0.043 0.000 0.830 195 D CB -0.233 40.573 40.800 0.010 0.000 0.959 195 D HN -0.103 nan 8.370 nan 0.000 0.452 196 V N 1.122 120.916 119.914 -0.199 0.000 2.332 196 V HA -0.228 3.897 4.120 0.008 0.000 0.248 196 V C 2.503 178.607 176.094 0.016 0.000 1.055 196 V CA 1.140 63.352 62.300 -0.147 0.000 1.038 196 V CB -0.462 31.155 31.823 -0.343 0.000 0.651 196 V HN 0.145 nan 8.190 nan 0.000 0.450 197 L N 1.247 122.459 121.223 -0.018 0.000 2.046 197 L HA -0.176 4.169 4.340 0.008 0.000 0.208 197 L C 2.710 179.479 176.870 -0.168 0.000 1.077 197 L CA 2.185 56.883 54.840 -0.238 0.000 0.747 197 L CB -0.666 41.150 42.059 -0.404 0.000 0.896 197 L HN 0.459 nan 8.230 nan 0.000 0.432 198 R N 0.365 120.806 120.500 -0.099 0.000 2.119 198 R HA -0.039 4.306 4.340 0.008 0.000 0.222 198 R C 2.216 178.496 176.300 -0.034 0.000 1.088 198 R CA 1.694 57.751 56.100 -0.072 0.000 0.984 198 R CB -1.175 29.091 30.300 -0.056 0.000 0.884 198 R HN 0.621 nan 8.270 nan 0.000 0.447 199 I N -0.595 119.978 120.570 0.005 0.000 3.111 199 I HA 0.110 4.285 4.170 0.008 0.000 0.272 199 I C 0.309 176.489 176.117 0.104 0.000 1.268 199 I CA 0.222 61.557 61.300 0.060 0.000 1.467 199 I CB -0.064 38.024 38.000 0.146 0.000 1.087 199 I HN -0.021 nan 8.210 nan 0.000 0.467 200 L N 2.312 123.583 121.223 0.080 0.000 2.371 200 L HA 0.291 4.636 4.340 0.008 0.000 0.272 200 L C 0.509 177.406 176.870 0.044 0.000 1.124 200 L CA -0.236 54.663 54.840 0.098 0.000 0.816 200 L CB 0.824 42.943 42.059 0.100 0.000 1.129 200 L HN 0.117 nan 8.230 nan 0.000 0.448 201 K N 3.101 123.541 120.400 0.068 0.000 2.180 201 K HA 0.119 4.443 4.320 0.008 0.000 0.251 201 K C -1.584 175.043 176.600 0.044 0.000 1.014 201 K CA -1.359 54.958 56.287 0.048 0.000 0.913 201 K CB 0.320 32.865 32.500 0.075 0.000 1.008 201 K HN 0.276 nan 8.250 nan 0.000 0.490 202 P HA -0.191 nan 4.420 nan 0.000 0.216 202 P C 0.102 177.408 177.300 0.010 0.000 1.150 202 P CA 1.416 64.514 63.100 -0.004 0.000 0.843 202 P CB 0.211 31.904 31.700 -0.011 0.000 0.787 203 D N -0.896 119.525 120.400 0.035 0.000 2.336 203 D HA 0.103 4.747 4.640 0.008 0.000 0.228 203 D C 1.016 177.384 176.300 0.113 0.000 1.120 203 D CA 0.194 54.199 54.000 0.009 0.000 0.839 203 D CB -0.322 40.421 40.800 -0.096 0.000 0.932 203 D HN 0.057 nan 8.370 nan 0.000 0.509 204 G N 0.707 109.610 108.800 0.172 0.000 2.491 204 G HA2 0.293 4.257 3.960 0.008 0.000 0.242 204 G HA3 0.293 4.257 3.960 0.008 0.000 0.242 204 G C 0.096 175.152 174.900 0.261 0.000 1.266 204 G CA -0.284 44.967 45.100 0.251 0.000 0.844 204 G HN 0.051 nan 8.290 nan 0.000 0.571 205 I N 0.679 121.415 120.570 0.278 0.000 2.441 205 I HA 0.304 4.479 4.170 0.008 0.000 0.295 205 I C -0.227 175.982 176.117 0.153 0.000 0.994 205 I CA -0.760 60.667 61.300 0.212 0.000 1.144 205 I CB 1.472 39.590 38.000 0.197 0.000 1.314 205 I HN 0.460 nan 8.210 nan 0.000 0.445 206 C N 6.990 126.357 119.300 0.111 0.000 2.340 206 C HA 0.575 5.040 4.460 0.008 0.000 0.323 206 C C -0.021 174.930 174.990 -0.064 0.000 1.260 206 C CA -0.556 58.467 59.018 0.009 0.000 1.464 206 C CB 0.159 27.854 27.740 -0.075 0.000 2.156 206 C HN 0.923 nan 8.230 nan 0.000 0.476 207 C N 7.351 126.621 119.300 -0.050 0.000 2.303 207 C HA 0.691 5.155 4.460 0.008 0.000 0.326 207 C C -0.400 174.563 174.990 -0.045 0.000 1.285 207 C CA -0.155 58.826 59.018 -0.062 0.000 1.675 207 C CB -0.087 27.604 27.740 -0.083 0.000 2.289 207 C HN 0.951 nan 8.230 nan 0.000 0.512 208 N N 3.423 122.103 118.700 -0.034 0.000 2.296 208 N HA 0.306 5.051 4.740 0.008 0.000 0.294 208 N C -0.897 174.624 175.510 0.018 0.000 1.033 208 N CA -0.264 52.805 53.050 0.032 0.000 0.839 208 N CB 1.952 40.485 38.487 0.077 0.000 1.395 208 N HN 0.871 nan 8.380 nan 0.000 0.479 209 Q N 1.534 121.371 119.800 0.061 0.000 2.311 209 Q HA 0.465 4.809 4.340 0.008 0.000 0.272 209 Q C 0.148 176.200 176.000 0.086 0.000 1.012 209 Q CA -0.364 55.488 55.803 0.083 0.000 0.891 209 Q CB 0.562 29.420 28.738 0.200 0.000 1.201 209 Q HN 0.515 nan 8.270 nan 0.000 0.391 210 G N 2.133 110.964 108.800 0.052 0.000 2.509 210 G HA2 0.373 4.337 3.960 0.008 0.000 0.328 210 G HA3 0.373 4.337 3.960 0.008 0.000 0.328 210 G C -0.715 174.255 174.900 0.116 0.000 1.194 210 G CA -0.672 44.498 45.100 0.118 0.000 0.967 210 G HN 0.648 nan 8.290 nan 0.000 0.488 211 E N -0.377 119.920 120.200 0.162 0.000 2.330 211 E HA 0.343 4.697 4.350 0.008 0.000 0.256 211 E C 0.306 177.006 176.600 0.166 0.000 1.146 211 E CA -0.454 56.035 56.400 0.148 0.000 0.945 211 E CB 1.403 31.188 29.700 0.141 0.000 1.182 211 E HN 0.340 nan 8.360 nan 0.000 0.480 212 S N 0.247 116.073 115.700 0.210 0.000 2.564 212 S HA 0.077 4.552 4.470 0.008 0.000 0.278 212 S C 1.442 176.138 174.600 0.160 0.000 1.333 212 S CA -0.486 57.871 58.200 0.262 0.000 1.048 212 S CB -0.022 63.488 63.200 0.516 0.000 0.900 212 S HN 0.497 nan 8.310 nan 0.000 0.505 213 I N 1.442 122.040 120.570 0.047 0.000 3.001 213 I HA 0.118 4.293 4.170 0.008 0.000 0.268 213 I C 1.139 177.198 176.117 -0.097 0.000 1.267 213 I CA 0.381 61.583 61.300 -0.163 0.000 1.472 213 I CB -0.256 37.500 38.000 -0.407 0.000 1.089 213 I HN 0.612 nan 8.210 nan 0.000 0.468 214 W N 1.433 122.898 121.300 0.274 0.000 2.526 214 W HA 0.146 4.814 4.660 0.014 0.000 0.294 214 W C 2.313 178.932 176.519 0.166 0.000 1.181 214 W CA 0.363 57.883 57.345 0.292 0.000 1.373 214 W CB -0.140 29.562 29.460 0.403 0.000 1.112 214 W HN 0.201 nan 8.180 nan 0.000 0.545 215 L N -2.142 119.282 121.223 0.335 0.000 2.357 215 L HA 0.334 4.679 4.340 0.008 0.000 0.211 215 L C 0.122 176.874 176.870 -0.196 0.000 1.075 215 L CA 1.694 56.404 54.840 -0.217 0.000 0.830 215 L CB -0.110 41.782 42.059 -0.278 0.000 0.996 215 L HN -0.278 nan 8.230 nan 0.000 0.467 216 D N -0.571 119.814 120.400 -0.024 0.000 2.968 216 D HA 0.148 4.793 4.640 0.008 0.000 0.301 216 D C 0.701 176.991 176.300 -0.017 0.000 1.226 216 D CA -0.158 53.821 54.000 -0.036 0.000 0.746 216 D CB 0.659 41.446 40.800 -0.021 0.000 1.278 216 D HN 0.117 nan 8.370 nan 0.000 0.544 217 L N 1.148 122.359 121.223 -0.020 0.000 2.083 217 L HA -0.046 4.299 4.340 0.008 0.000 0.209 217 L C 1.611 178.463 176.870 -0.030 0.000 1.083 217 L CA 1.999 56.813 54.840 -0.044 0.000 0.752 217 L CB 0.020 42.085 42.059 0.010 0.000 0.899 217 L HN 0.075 nan 8.230 nan 0.000 0.433 218 E N -0.375 119.817 120.200 -0.012 0.000 2.077 218 E HA -0.248 4.107 4.350 0.008 0.000 0.193 218 E C 2.138 178.729 176.600 -0.015 0.000 0.989 218 E CA 1.681 58.077 56.400 -0.007 0.000 0.800 218 E CB -0.523 29.168 29.700 -0.015 0.000 0.746 218 E HN 0.562 nan 8.360 nan 0.000 0.452 219 L N 0.193 121.404 121.223 -0.020 0.000 2.056 219 L HA -0.107 4.237 4.340 0.008 0.000 0.207 219 L C 2.036 178.897 176.870 -0.015 0.000 1.078 219 L CA 1.137 55.968 54.840 -0.014 0.000 0.749 219 L CB -0.077 41.980 42.059 -0.002 0.000 0.901 219 L HN 0.129 nan 8.230 nan 0.000 0.433 220 I N -0.015 120.536 120.570 -0.033 0.000 2.208 220 I HA -0.320 3.854 4.170 0.008 0.000 0.245 220 I C 2.400 178.483 176.117 -0.058 0.000 1.097 220 I CA 1.622 62.886 61.300 -0.059 0.000 1.363 220 I CB -0.383 37.493 38.000 -0.206 0.000 1.051 220 I HN 0.332 nan 8.210 nan 0.000 0.413 221 E N 0.743 120.913 120.200 -0.051 0.000 2.051 221 E HA -0.149 4.206 4.350 0.008 0.000 0.192 221 E C 1.025 177.631 176.600 0.010 0.000 0.991 221 E CA 0.907 57.302 56.400 -0.008 0.000 0.799 221 E CB 0.017 29.743 29.700 0.043 0.000 0.748 221 E HN 0.440 nan 8.360 nan 0.000 0.449 225 R N -0.021 120.500 120.500 0.035 0.000 2.092 225 R HA 0.086 4.431 4.340 0.008 0.000 0.231 225 R C 2.048 178.380 176.300 0.053 0.000 1.119 225 R CA 1.827 57.951 56.100 0.040 0.000 0.970 225 R CB -0.466 29.864 30.300 0.049 0.000 0.864 225 R HN 0.480 nan 8.270 nan 0.000 0.440 226 F N 0.925 120.830 119.950 -0.075 0.000 2.134 226 F HA -0.112 4.419 4.527 0.007 0.000 0.299 226 F C 1.684 177.418 175.800 -0.111 0.000 1.097 226 F CA 1.442 59.384 58.000 -0.096 0.000 1.264 226 F CB -0.128 38.788 39.000 -0.141 0.000 1.001 226 F HN -0.043 nan 8.300 nan 0.000 0.479 227 I N -0.126 120.290 120.570 -0.257 0.000 2.439 227 I HA -0.218 3.957 4.170 0.008 0.000 0.251 227 I C 2.550 178.607 176.117 -0.099 0.000 1.139 227 I CA 0.943 62.054 61.300 -0.315 0.000 1.438 227 I CB -0.443 37.366 38.000 -0.319 0.000 1.085 227 I HN 0.048 nan 8.210 nan 0.000 0.427 228 R N 0.479 120.941 120.500 -0.064 0.000 2.075 228 R HA -0.127 4.217 4.340 0.008 0.000 0.232 228 R C 2.189 178.466 176.300 -0.039 0.000 1.126 228 R CA 1.056 57.156 56.100 -0.001 0.000 0.963 228 R CB -0.147 30.154 30.300 0.002 0.000 0.858 228 R HN 0.320 nan 8.270 nan 0.000 0.435 229 E N -0.086 120.057 120.200 -0.095 0.000 2.110 229 E HA -0.139 4.216 4.350 0.008 0.000 0.193 229 E C 1.890 178.398 176.600 -0.153 0.000 0.988 229 E CA 1.385 57.722 56.400 -0.104 0.000 0.804 229 E CB -0.156 29.490 29.700 -0.089 0.000 0.745 229 E HN 0.297 nan 8.360 nan 0.000 0.458 230 T N -0.855 113.545 114.554 -0.257 0.000 2.759 230 T HA -0.082 4.272 4.350 0.008 0.000 0.269 230 T C 1.424 176.050 174.700 -0.124 0.000 1.042 230 T CA 1.692 63.653 62.100 -0.232 0.000 1.140 230 T CB -0.029 68.683 68.868 -0.259 0.000 0.864 230 T HN 0.480 nan 8.240 nan 0.000 0.455 231 G N -0.492 108.259 108.800 -0.082 0.000 2.935 231 G HA2 -0.045 3.919 3.960 0.008 0.000 0.213 231 G HA3 -0.045 3.919 3.960 0.008 0.000 0.213 231 G C 0.037 174.845 174.900 -0.153 0.000 0.984 231 G CA -0.835 44.186 45.100 -0.132 0.000 0.790 231 G HN 0.387 nan 8.290 nan 0.000 0.538 232 F N 1.821 121.723 119.950 -0.079 0.000 2.608 232 F HA 0.440 4.972 4.527 0.008 0.000 0.380 232 F C 1.842 177.615 175.800 -0.045 0.000 1.083 232 F CA 0.703 58.671 58.000 -0.053 0.000 1.266 232 F CB 1.267 40.237 39.000 -0.051 0.000 1.076 232 F HN 0.157 nan 8.300 nan 0.000 0.574 233 A N 2.440 125.325 122.820 0.108 0.000 2.014 233 A HA 0.067 4.392 4.320 0.008 0.000 0.218 233 A C 0.740 178.361 177.584 0.063 0.000 1.163 233 A CA 1.290 53.359 52.037 0.054 0.000 0.652 233 A CB -0.381 18.633 19.000 0.023 0.000 0.808 233 A HN 0.662 nan 8.150 nan 0.000 0.449 234 S N -2.301 113.457 115.700 0.096 0.000 2.537 234 S HA 0.567 5.042 4.470 0.008 0.000 0.270 234 S C -1.155 173.474 174.600 0.049 0.000 1.142 234 S CA -0.161 58.072 58.200 0.054 0.000 0.870 234 S CB 1.461 64.675 63.200 0.023 0.000 1.112 234 S HN 1.178 nan 8.310 nan 0.000 0.466 235 V N 2.005 121.931 119.914 0.019 0.000 2.686 235 V HA 0.727 4.852 4.120 0.008 0.000 0.306 235 V C -1.904 174.211 176.094 0.035 0.000 1.065 235 V CA -0.162 62.139 62.300 0.001 0.000 0.894 235 V CB 1.810 33.611 31.823 -0.037 0.000 1.004 235 V HN 1.013 nan 8.190 nan 0.000 0.424 236 Q N 4.750 124.597 119.800 0.078 0.000 2.331 236 Q HA 0.362 4.707 4.340 0.008 0.000 0.272 236 Q C -1.767 174.423 176.000 0.317 0.000 1.062 236 Q CA -0.399 55.509 55.803 0.174 0.000 0.806 236 Q CB 2.879 31.654 28.738 0.062 0.000 1.312 236 Q HN 0.906 nan 8.270 nan 0.000 0.431 237 Y N 0.955 121.357 120.300 0.170 0.000 2.335 237 Y HA 0.580 5.134 4.550 0.007 0.000 0.339 237 Y C -0.841 175.008 175.900 -0.086 0.000 0.987 237 Y CA -0.570 57.547 58.100 0.029 0.000 1.140 237 Y CB 1.062 39.489 38.460 -0.056 0.000 1.173 237 Y HN 0.671 nan 8.280 nan 0.000 0.486 238 A N 7.379 129.785 122.820 -0.689 0.000 2.276 238 A HA 0.559 4.884 4.320 0.008 0.000 0.316 238 A C -1.357 175.723 177.584 -0.841 0.000 1.229 238 A CA -0.613 50.829 52.037 -0.991 0.000 0.851 238 A CB 0.597 18.937 19.000 -1.101 0.000 1.165 238 A HN 0.803 nan 8.150 nan 0.000 0.513 242 V N 5.184 125.160 119.914 0.104 0.000 2.349 242 V HA 0.195 4.320 4.120 0.008 0.000 0.284 242 V C -1.585 174.586 176.094 0.128 0.000 1.014 242 V CA -1.327 60.992 62.300 0.032 0.000 0.826 242 V CB 1.716 33.520 31.823 -0.032 0.000 1.009 242 V HN 0.626 nan 8.190 nan 0.000 0.431 243 P HA -0.117 nan 4.420 nan 0.000 0.218 243 P C 1.412 178.824 177.300 0.187 0.000 1.149 243 P CA 1.517 64.751 63.100 0.223 0.000 0.817 243 P CB 0.112 32.013 31.700 0.335 0.000 0.785 244 T N -5.694 108.946 114.554 0.143 0.000 3.085 244 T HA -0.067 4.288 4.350 0.008 0.000 0.263 244 T C 0.740 175.461 174.700 0.034 0.000 1.127 244 T CA -0.135 61.978 62.100 0.021 0.000 1.103 244 T CB -1.073 67.771 68.868 -0.040 0.000 0.921 244 T HN -0.070 nan 8.240 nan 0.000 0.510 245 Y N 3.147 123.437 120.300 -0.017 0.000 2.411 245 Y HA 0.270 4.824 4.550 0.006 0.000 0.333 245 Y C -1.453 174.459 175.900 0.020 0.000 1.186 245 Y CA -2.184 55.919 58.100 0.005 0.000 1.381 245 Y CB 0.965 39.441 38.460 0.027 0.000 1.273 245 Y HN -0.072 nan 8.280 nan 0.000 0.546 246 P HA -0.319 nan 4.420 nan 0.000 0.222 246 P C 1.028 178.240 177.300 -0.147 0.000 1.159 246 P CA 2.293 65.255 63.100 -0.229 0.000 0.920 246 P CB 0.051 31.615 31.700 -0.226 0.000 0.793 247 C N -3.687 115.670 119.300 0.096 0.000 2.926 247 C HA 0.512 4.976 4.460 0.008 0.000 0.272 247 C C 1.698 176.767 174.990 0.132 0.000 1.249 247 C CA 0.555 59.609 59.018 0.061 0.000 1.691 247 C CB -1.187 26.712 27.740 0.266 0.000 1.983 247 C HN 0.530 nan 8.230 nan 0.000 0.615 248 G N 1.130 110.078 108.800 0.247 0.000 2.141 248 G HA2 -0.184 3.781 3.960 0.008 0.000 0.231 248 G HA3 -0.184 3.781 3.960 0.008 0.000 0.231 248 G C 0.126 175.175 174.900 0.248 0.000 0.984 248 G CA 0.502 45.737 45.100 0.225 0.000 0.660 248 G HN 1.146 nan 8.290 nan 0.000 0.525 249 S N -0.838 115.037 115.700 0.292 0.000 2.387 249 S HA 0.630 5.105 4.470 0.008 0.000 0.211 249 S C -0.329 174.308 174.600 0.062 0.000 1.055 249 S CA -0.328 57.977 58.200 0.175 0.000 1.133 249 S CB 1.088 64.447 63.200 0.265 0.000 1.235 249 S HN 0.953 nan 8.310 nan 0.000 0.425 250 I N 2.498 122.924 120.570 -0.239 0.000 3.156 250 I HA 0.758 4.932 4.170 0.008 0.000 0.306 250 I C 0.803 176.804 176.117 -0.192 0.000 1.048 250 I CA 0.178 61.228 61.300 -0.416 0.000 1.207 250 I CB 1.188 38.737 38.000 -0.751 0.000 1.456 250 I HN 0.848 nan 8.210 nan 0.000 0.616 251 G N 1.068 109.754 108.800 -0.189 0.000 2.866 251 G HA2 0.549 4.514 3.960 0.008 0.000 0.289 251 G HA3 0.549 4.514 3.960 0.008 0.000 0.289 251 G C -1.508 173.133 174.900 -0.432 0.000 1.396 251 G CA -0.315 44.490 45.100 -0.492 0.000 0.848 251 G HN 0.550 nan 8.290 nan 0.000 0.515 252 T N -0.376 113.788 114.554 -0.651 0.000 2.993 252 T HA 0.520 4.874 4.350 0.008 0.000 0.312 252 T C -1.135 173.381 174.700 -0.307 0.000 1.115 252 T CA -0.488 61.398 62.100 -0.356 0.000 1.027 252 T CB 1.014 69.698 68.868 -0.308 0.000 1.116 252 T HN 0.412 nan 8.240 nan 0.000 0.464 253 L N 4.603 125.762 121.223 -0.107 0.000 2.261 253 L HA 0.546 4.890 4.340 0.008 0.000 0.289 253 L C -0.218 176.632 176.870 -0.035 0.000 1.059 253 L CA -0.892 53.935 54.840 -0.021 0.000 0.816 253 L CB 1.332 43.397 42.059 0.009 0.000 1.191 253 L HN 0.363 nan 8.230 nan 0.000 0.431 254 V N 3.119 123.051 119.914 0.030 0.000 2.350 254 V HA 0.276 4.400 4.120 0.008 0.000 0.276 254 V C -0.041 176.060 176.094 0.013 0.000 1.028 254 V CA -0.383 61.943 62.300 0.044 0.000 0.860 254 V CB 1.225 33.145 31.823 0.162 0.000 0.990 254 V HN 0.839 nan 8.190 nan 0.000 0.453 255 C N 3.590 122.855 119.300 -0.057 0.000 2.456 255 C HA 0.747 5.212 4.460 0.008 0.000 0.325 255 C C 0.531 175.569 174.990 0.080 0.000 1.217 255 C CA -0.682 58.281 59.018 -0.093 0.000 1.687 255 C CB 1.408 28.855 27.740 -0.489 0.000 2.270 255 C HN 0.795 nan 8.230 nan 0.000 0.499 256 S N 0.934 116.741 115.700 0.178 0.000 2.501 256 S HA 0.363 4.838 4.470 0.008 0.000 0.301 256 S C 0.666 175.460 174.600 0.323 0.000 1.096 256 S CA -0.514 57.819 58.200 0.221 0.000 1.063 256 S CB 1.025 64.288 63.200 0.106 0.000 1.042 256 S HN 0.844 nan 8.310 nan 0.000 0.494 257 K N 2.521 123.052 120.400 0.219 0.000 2.076 257 K HA 0.119 4.444 4.320 0.008 0.000 0.204 257 K C 0.273 176.867 176.600 -0.010 0.000 1.051 257 K CA 0.664 56.951 56.287 -0.001 0.000 0.949 257 K CB -0.085 32.361 32.500 -0.091 0.000 0.726 257 K HN 0.440 nan 8.250 nan 0.000 0.443 258 K N 1.398 121.808 120.400 0.016 0.000 2.383 258 K HA 0.125 4.449 4.320 0.008 0.000 0.286 258 K C -1.228 175.373 176.600 0.002 0.000 1.051 258 K CA -0.027 56.258 56.287 -0.004 0.000 0.974 258 K CB 1.070 33.564 32.500 -0.011 0.000 0.968 258 K HN 0.221 nan 8.250 nan 0.000 0.475 259 A N 3.602 126.417 122.820 -0.009 0.000 2.451 259 A HA 0.483 4.807 4.320 0.008 0.000 0.266 259 A C 1.142 178.719 177.584 -0.011 0.000 1.119 259 A CA 0.636 52.669 52.037 -0.007 0.000 0.786 259 A CB -0.426 18.566 19.000 -0.013 0.000 1.061 259 A HN 1.023 nan 8.150 nan 0.000 0.503 260 G N 1.031 109.824 108.800 -0.011 0.000 2.617 260 G HA2 -0.026 3.938 3.960 0.008 0.000 0.197 260 G HA3 -0.026 3.938 3.960 0.008 0.000 0.197 260 G C 0.487 175.375 174.900 -0.020 0.000 1.017 260 G CA 0.252 45.342 45.100 -0.016 0.000 0.713 260 G HN 2.206 nan 8.290 nan 0.000 0.481 261 V N 0.442 120.346 119.914 -0.018 0.000 2.614 261 V HA 0.657 4.782 4.120 0.008 0.000 0.291 261 V C -0.324 175.752 176.094 -0.031 0.000 1.049 261 V CA 0.140 62.426 62.300 -0.023 0.000 1.038 261 V CB 1.736 33.547 31.823 -0.019 0.000 0.980 261 V HN 0.262 nan 8.190 nan 0.000 0.481 262 D N 3.586 123.959 120.400 -0.044 0.000 2.473 262 D HA 0.339 4.984 4.640 0.008 0.000 0.226 262 D C 0.889 177.135 176.300 -0.091 0.000 1.089 262 D CA -0.002 53.954 54.000 -0.073 0.000 0.883 262 D CB 1.478 42.236 40.800 -0.070 0.000 1.029 262 D HN 0.653 nan 8.370 nan 0.000 0.517 263 V N 1.864 121.706 119.914 -0.120 0.000 3.078 263 V HA -0.095 4.030 4.120 0.008 0.000 0.265 263 V C 1.790 177.763 176.094 -0.202 0.000 1.122 263 V CA 1.806 64.052 62.300 -0.090 0.000 1.141 263 V CB -1.347 30.440 31.823 -0.061 0.000 0.735 263 V HN 0.637 nan 8.190 nan 0.000 0.498 264 T N -2.689 111.581 114.554 -0.472 0.000 3.072 264 T HA 0.057 4.412 4.350 0.008 0.000 0.266 264 T C 0.740 175.441 174.700 0.000 0.000 1.127 264 T CA 0.578 62.308 62.100 -0.616 0.000 1.107 264 T CB -0.289 68.268 68.868 -0.519 0.000 0.910 264 T HN 0.592 nan 8.240 nan 0.000 0.513 265 K N 2.132 122.520 120.400 -0.021 0.000 2.376 265 K HA 0.438 4.763 4.320 0.008 0.000 0.257 265 K C -3.094 173.406 176.600 -0.167 0.000 0.939 265 K CA -2.504 53.755 56.287 -0.046 0.000 0.809 265 K CB 2.019 34.492 32.500 -0.045 0.000 1.121 265 K HN 0.015 nan 8.250 nan 0.000 0.425 266 P HA -0.060 nan 4.420 nan 0.000 0.263 266 P C 0.305 177.527 177.300 -0.131 0.000 1.195 266 P CA -0.199 62.666 63.100 -0.391 0.000 0.762 266 P CB 0.523 32.005 31.700 -0.364 0.000 0.799 267 L N 4.503 125.694 121.223 -0.052 0.000 2.044 267 L HA 0.027 4.372 4.340 0.008 0.000 0.205 267 L C 0.689 177.562 176.870 0.005 0.000 1.075 267 L CA 1.651 56.482 54.840 -0.015 0.000 0.747 267 L CB -0.232 41.830 42.059 0.005 0.000 0.903 267 L HN 0.239 nan 8.230 nan 0.000 0.435 268 R N 1.351 121.875 120.500 0.041 0.000 2.312 268 R HA 0.348 4.692 4.340 0.008 0.000 0.310 268 R C -2.340 173.993 176.300 0.056 0.000 1.064 268 R CA -1.927 54.208 56.100 0.057 0.000 0.983 268 R CB 0.638 31.004 30.300 0.109 0.000 1.139 268 R HN 0.140 nan 8.270 nan 0.000 0.536 269 P HA -0.046 nan 4.420 nan 0.000 0.271 269 P C 0.938 178.232 177.300 -0.009 0.000 1.220 269 P CA -0.086 63.011 63.100 -0.004 0.000 0.768 269 P CB 1.462 33.138 31.700 -0.039 0.000 0.848 270 V N 3.056 122.985 119.914 0.025 0.000 2.688 270 V HA -0.240 3.885 4.120 0.008 0.000 0.256 270 V C 1.831 177.802 176.094 -0.204 0.000 1.084 270 V CA 1.999 64.249 62.300 -0.083 0.000 1.103 270 V CB -0.985 30.872 31.823 0.056 0.000 0.688 270 V HN 0.451 nan 8.190 nan 0.000 0.480 271 E N 0.239 120.363 120.200 -0.128 0.000 2.265 271 E HA -0.065 4.289 4.350 0.008 0.000 0.196 271 E C 0.766 177.285 176.600 -0.134 0.000 0.996 271 E CA 0.756 57.077 56.400 -0.132 0.000 0.832 271 E CB -0.156 29.489 29.700 -0.091 0.000 0.756 271 E HN 0.695 nan 8.360 nan 0.000 0.491 275 F N 0.156 120.072 119.950 -0.057 0.000 2.765 275 F HA 0.746 5.277 4.527 0.007 0.000 0.302 275 F C 1.771 177.529 175.800 -0.071 0.000 1.111 275 F CA 0.027 57.992 58.000 -0.058 0.000 1.359 275 F CB -0.764 38.199 39.000 -0.061 0.000 1.097 275 F HN -0.009 nan 8.300 nan 0.000 0.577 276 A N 1.801 124.370 122.820 -0.419 0.000 1.917 276 A HA -0.229 4.096 4.320 0.008 0.000 0.219 276 A C 2.235 179.769 177.584 -0.082 0.000 1.182 276 A CA 1.850 53.722 52.037 -0.275 0.000 0.633 276 A CB -0.638 18.203 19.000 -0.266 0.000 0.819 276 A HN 0.510 nan 8.150 nan 0.000 0.448 277 K N -0.542 119.825 120.400 -0.056 0.000 2.432 277 K HA -0.038 4.286 4.320 0.008 0.000 0.196 277 K C 0.513 177.118 176.600 0.007 0.000 1.038 277 K CA 0.838 57.110 56.287 -0.024 0.000 0.986 277 K CB -0.031 32.453 32.500 -0.027 0.000 0.782 277 K HN 0.405 nan 8.250 nan 0.000 0.485 278 D N 0.835 121.264 120.400 0.050 0.000 2.323 278 D HA 0.008 4.653 4.640 0.008 0.000 0.209 278 D C 0.571 176.906 176.300 0.059 0.000 0.973 278 D CA 0.478 54.516 54.000 0.063 0.000 0.874 278 D CB 0.178 41.043 40.800 0.107 0.000 0.930 278 D HN 0.128 nan 8.370 nan 0.000 0.521 279 L N 0.709 121.979 121.223 0.078 0.000 2.397 279 L HA 0.150 4.495 4.340 0.008 0.000 0.271 279 L C 1.332 178.213 176.870 0.018 0.000 1.148 279 L CA -0.230 54.671 54.840 0.101 0.000 0.825 279 L CB 0.853 43.008 42.059 0.159 0.000 1.117 279 L HN -0.361 nan 8.230 nan 0.000 0.456 280 K N 1.309 121.679 120.400 -0.050 0.000 2.323 280 K HA 0.003 4.328 4.320 0.008 0.000 0.197 280 K C 0.685 177.250 176.600 -0.059 0.000 1.043 280 K CA 0.824 56.929 56.287 -0.304 0.000 0.997 280 K CB 0.192 32.028 32.500 -1.106 0.000 0.807 280 K HN 0.566 nan 8.250 nan 0.000 0.497 281 Y N -1.586 118.770 120.300 0.093 0.000 3.011 281 Y HA 0.214 4.767 4.550 0.006 0.000 0.231 281 Y C -0.245 175.779 175.900 0.207 0.000 0.983 281 Y CA -0.744 57.502 58.100 0.242 0.000 1.429 281 Y CB 0.343 39.076 38.460 0.455 0.000 1.491 281 Y HN -0.097 nan 8.280 nan 0.000 0.444 282 Y N 3.808 124.348 120.300 0.400 0.000 2.425 282 Y HA 0.360 4.914 4.550 0.007 0.000 0.331 282 Y C -0.588 175.374 175.900 0.103 0.000 1.157 282 Y CA 0.173 58.442 58.100 0.282 0.000 1.372 282 Y CB 0.261 38.934 38.460 0.356 0.000 1.253 282 Y HN 0.440 nan 8.280 nan 0.000 0.536 283 D N 0.967 121.067 120.400 -0.498 0.000 2.759 283 D HA 0.193 4.838 4.640 0.008 0.000 0.321 283 D C 0.049 175.977 176.300 -0.620 0.000 1.267 283 D CA -0.604 53.123 54.000 -0.454 0.000 0.933 283 D CB 0.913 41.597 40.800 -0.194 0.000 1.431 283 D HN 0.365 nan 8.370 nan 0.000 0.504 284 S N -0.913 114.600 115.700 -0.313 0.000 2.399 284 S HA -0.059 4.415 4.470 0.008 0.000 0.231 284 S C 0.800 175.331 174.600 -0.116 0.000 1.022 284 S CA 0.802 58.884 58.200 -0.197 0.000 0.983 284 S CB -0.331 62.799 63.200 -0.116 0.000 0.803 284 S HN 0.348 nan 8.310 nan 0.000 0.480 288 K N 0.937 121.546 120.400 0.349 0.000 2.057 288 K HA 0.079 4.403 4.320 0.008 0.000 0.206 288 K C 2.020 178.765 176.600 0.242 0.000 1.050 288 K CA 1.158 57.632 56.287 0.313 0.000 0.935 288 K CB -0.016 32.576 32.500 0.154 0.000 0.715 288 K HN 0.301 nan 8.250 nan 0.000 0.439 289 A N 1.630 124.526 122.820 0.127 0.000 2.015 289 A HA -0.148 4.176 4.320 0.008 0.000 0.219 289 A C 2.166 179.773 177.584 0.038 0.000 1.163 289 A CA 1.854 53.936 52.037 0.076 0.000 0.646 289 A CB -0.580 18.446 19.000 0.043 0.000 0.806 289 A HN 0.389 nan 8.150 nan 0.000 0.448 290 S N -1.168 114.508 115.700 -0.039 0.000 2.447 290 S HA -0.041 4.434 4.470 0.008 0.000 0.233 290 S C 1.242 175.638 174.600 -0.340 0.000 1.006 290 S CA 0.971 59.028 58.200 -0.239 0.000 0.957 290 S CB -0.651 62.295 63.200 -0.423 0.000 0.773 290 S HN 0.392 nan 8.310 nan 0.000 0.507 291 F N 2.119 122.066 119.950 -0.005 0.000 2.765 291 F HA 0.518 5.050 4.527 0.008 0.000 0.302 291 F C 1.322 177.125 175.800 0.005 0.000 1.111 291 F CA -0.319 57.683 58.000 0.002 0.000 1.359 291 F CB -0.198 38.810 39.000 0.013 0.000 1.097 291 F HN 0.216 nan 8.300 nan 0.000 0.577 292 A N 1.949 124.844 122.820 0.125 0.000 2.310 292 A HA 0.589 4.913 4.320 0.008 0.000 0.300 292 A C -0.262 177.328 177.584 0.009 0.000 1.269 292 A CA -0.265 51.810 52.037 0.065 0.000 0.909 292 A CB -0.266 18.770 19.000 0.058 0.000 1.144 292 A HN 0.261 nan 8.150 nan 0.000 0.540 293 L N 3.316 124.518 121.223 -0.034 0.000 2.334 293 L HA 0.459 4.803 4.340 0.008 0.000 0.272 293 L C -2.056 174.704 176.870 -0.184 0.000 1.020 293 L CA -2.261 52.500 54.840 -0.132 0.000 0.812 293 L CB 1.177 43.116 42.059 -0.199 0.000 1.264 293 L HN 0.425 nan 8.230 nan 0.000 0.439 294 P HA 0.085 nan 4.420 nan 0.000 0.267 294 P C 0.353 177.452 177.300 -0.335 0.000 1.201 294 P CA -0.127 62.804 63.100 -0.281 0.000 0.775 294 P CB 0.559 31.998 31.700 -0.435 0.000 0.854 295 R N 1.126 121.553 120.500 -0.123 0.000 2.096 295 R HA -0.189 4.155 4.340 0.008 0.000 0.240 295 R C 2.138 178.412 176.300 -0.042 0.000 1.139 295 R CA 2.039 58.112 56.100 -0.046 0.000 0.952 295 R CB -0.874 29.457 30.300 0.051 0.000 0.854 295 R HN 0.621 nan 8.270 nan 0.000 0.436 296 F N -0.491 119.455 119.950 -0.006 0.000 2.333 296 F HA 0.020 4.551 4.527 0.007 0.000 0.300 296 F C 1.681 177.481 175.800 0.001 0.000 1.083 296 F CA 0.969 58.973 58.000 0.007 0.000 1.395 296 F CB -0.229 38.758 39.000 -0.022 0.000 1.056 296 F HN -0.125 nan 8.300 nan 0.000 0.529 297 A N 0.308 122.613 122.820 -0.857 0.000 2.470 297 A HA 0.262 4.586 4.320 0.008 0.000 0.251 297 A C 2.154 179.338 177.584 -0.668 0.000 1.245 297 A CA -0.141 51.417 52.037 -0.798 0.000 0.932 297 A CB -0.700 17.653 19.000 -1.079 0.000 1.037 297 A HN 0.410 nan 8.150 nan 0.000 0.522 298 R N 0.660 120.925 120.500 -0.392 0.000 2.115 298 R HA -0.163 4.182 4.340 0.008 0.000 0.230 298 R C 1.910 178.089 176.300 -0.202 0.000 1.111 298 R CA 1.651 57.607 56.100 -0.239 0.000 0.976 298 R CB -0.492 29.747 30.300 -0.103 0.000 0.870 298 R HN 0.837 nan 8.270 nan 0.000 0.445 299 H N -0.257 118.756 119.070 -0.095 0.000 2.457 299 H HA -0.124 4.436 4.556 0.007 0.000 0.297 299 H C 1.980 177.269 175.328 -0.065 0.000 1.092 299 H CA 1.267 57.277 56.048 -0.063 0.000 1.309 299 H CB -0.623 29.108 29.762 -0.051 0.000 1.382 299 H HN 0.276 nan 8.280 nan 0.000 0.535 300 I N 1.628 121.910 120.570 -0.479 0.000 2.194 300 I HA -0.290 3.885 4.170 0.008 0.000 0.246 300 I C 1.305 177.361 176.117 -0.102 0.000 1.093 300 I CA 1.508 62.639 61.300 -0.281 0.000 1.355 300 I CB -0.204 37.538 38.000 -0.430 0.000 1.046 300 I HN 0.208 nan 8.210 nan 0.000 0.413 301 N N 0.621 119.272 118.700 -0.080 0.000 2.270 301 N HA 0.059 4.803 4.740 0.008 0.000 0.198 301 N C -0.263 175.246 175.510 -0.001 0.000 1.117 301 N CA 0.048 53.098 53.050 -0.001 0.000 0.845 301 N CB -0.252 38.263 38.487 0.047 0.000 0.980 301 N HN 0.266 nan 8.380 nan 0.000 0.486 302 N N 0.000 118.698 118.700 -0.004 0.000 1.763 302 N HA 0.000 4.745 4.740 0.008 0.000 0.220 302 N CA 0.000 53.058 53.050 0.013 0.000 0.885 302 N CB 0.000 38.494 38.487 0.012 0.000 1.341 302 N HN 0.000 nan 8.380 nan 0.000 0.667