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 1p9s_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGLRKXAQPS GFVEKCVVRV CYGNTVLNGL WLGDIVYCPR HVIASNTTSA DATA SEQUENCE IDYDHEYSIX RLHNFSIISG TAFLGVVGAT XHGVTLKIKV SQTNXHTPRH DATA SEQUENCE SFRTLKSGEG FNILACYDGC AQGVFGVNXR TNWTIRGSFI NGACGSPGYN DATA SEQUENCE LKNGEVEFVY XHQIELGSGS HVGSSFDGVX YGGFEDQPNL QVESANQXLT DATA SEQUENCE VNVVAFLYAA ILNGCTWWLK GEKLFVEHYN EWAQANGFTA XNGEDAFSIL DATA SEQUENCE AAKTGVCVER LLHAIQVLNN GFGGKQILGY SSLNDEFSIN EVVKQXFGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.016 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 2 G N -1.392 107.403 108.800 -0.008 0.000 3.195 2 G HA2 0.606 4.567 3.960 0.002 0.000 0.217 2 G HA3 0.606 4.567 3.960 0.002 0.000 0.217 2 G C -1.960 172.930 174.900 -0.015 0.000 1.166 2 G CA -0.189 44.910 45.100 -0.001 0.000 0.812 2 G HN 1.168 nan 8.290 nan 0.000 0.617 3 L N 0.951 122.181 121.223 0.011 0.000 2.446 3 L HA 0.682 5.023 4.340 0.002 0.000 0.268 3 L C -0.955 175.993 176.870 0.129 0.000 0.975 3 L CA -0.853 53.953 54.840 -0.057 0.000 0.848 3 L CB 1.384 43.253 42.059 -0.317 0.000 1.225 3 L HN 0.377 nan 8.230 nan 0.000 0.410 4 R N 2.307 122.956 120.500 0.248 0.000 2.750 4 R HA 0.546 4.888 4.340 0.002 0.000 0.281 4 R C -0.477 176.136 176.300 0.520 0.000 0.972 4 R CA -1.068 55.262 56.100 0.383 0.000 0.912 4 R CB 2.291 32.715 30.300 0.205 0.000 1.187 4 R HN 0.386 nan 8.270 nan 0.000 0.464 8 Q N 1.829 121.624 119.800 -0.009 0.000 2.392 8 Q HA 0.320 4.661 4.340 0.002 0.000 0.262 8 Q C -2.101 174.005 176.000 0.177 0.000 1.003 8 Q CA -1.179 54.673 55.803 0.082 0.000 0.888 8 Q CB 0.143 28.940 28.738 0.098 0.000 1.260 8 Q HN 0.507 nan 8.270 nan 0.000 0.435 9 P HA -0.115 nan 4.420 nan 0.000 0.267 9 P C -0.054 177.332 177.300 0.144 0.000 1.201 9 P CA 0.380 63.545 63.100 0.108 0.000 0.775 9 P CB 0.563 32.292 31.700 0.050 0.000 0.854 10 S N -0.408 115.331 115.700 0.065 0.000 2.539 10 S HA 0.124 4.596 4.470 0.002 0.000 0.221 10 S C 1.934 176.470 174.600 -0.107 0.000 0.987 10 S CA 0.316 58.509 58.200 -0.011 0.000 0.929 10 S CB -0.645 62.593 63.200 0.063 0.000 0.832 10 S HN 0.493 nan 8.310 nan 0.000 0.492 11 G N 1.596 110.315 108.800 -0.135 0.000 2.418 11 G HA2 -0.088 3.874 3.960 0.002 0.000 0.217 11 G HA3 -0.088 3.874 3.960 0.002 0.000 0.217 11 G C 0.962 175.735 174.900 -0.211 0.000 1.158 11 G CA 0.739 45.710 45.100 -0.215 0.000 0.771 11 G HN 0.511 nan 8.290 nan 0.000 0.545 12 F N 0.543 120.432 119.950 -0.102 0.000 2.234 12 F HA -0.002 4.527 4.527 0.004 0.000 0.299 12 F C 2.751 178.473 175.800 -0.129 0.000 1.087 12 F CA 0.468 58.406 58.000 -0.103 0.000 1.340 12 F CB -0.402 38.528 39.000 -0.117 0.000 1.031 12 F HN -0.010 nan 8.300 nan 0.000 0.500 13 V N -0.412 119.473 119.914 -0.049 0.000 2.488 13 V HA -0.193 3.928 4.120 0.002 0.000 0.246 13 V C 2.026 178.118 176.094 -0.004 0.000 1.046 13 V CA 1.492 63.747 62.300 -0.075 0.000 1.053 13 V CB -0.620 30.983 31.823 -0.367 0.000 0.679 13 V HN 0.265 nan 8.190 nan 0.000 0.458 14 E N 0.133 120.315 120.200 -0.029 0.000 2.130 14 E HA -0.249 4.103 4.350 0.002 0.000 0.196 14 E C 2.136 178.741 176.600 0.008 0.000 0.998 14 E CA 1.055 57.453 56.400 -0.003 0.000 0.806 14 E CB -0.161 29.526 29.700 -0.021 0.000 0.738 14 E HN 0.357 nan 8.360 nan 0.000 0.459 15 K N 0.099 120.492 120.400 -0.011 0.000 2.281 15 K HA -0.093 4.228 4.320 0.002 0.000 0.203 15 K C 1.756 178.377 176.600 0.036 0.000 1.046 15 K CA 0.690 56.962 56.287 -0.026 0.000 0.938 15 K CB -0.419 32.050 32.500 -0.051 0.000 0.737 15 K HN 0.251 nan 8.250 nan 0.000 0.458 16 C N 0.491 119.827 119.300 0.059 0.000 2.696 16 C HA 0.179 4.640 4.460 0.002 0.000 0.264 16 C C 0.846 175.940 174.990 0.173 0.000 1.288 16 C CA -0.616 58.458 59.018 0.093 0.000 1.717 16 C CB -0.162 27.594 27.740 0.025 0.000 1.893 16 C HN -0.072 nan 8.230 nan 0.000 0.577 17 V N 2.869 122.862 119.914 0.132 0.000 2.461 17 V HA 0.440 4.562 4.120 0.002 0.000 0.275 17 V C 0.194 176.354 176.094 0.109 0.000 1.047 17 V CA 0.223 62.590 62.300 0.111 0.000 0.955 17 V CB 0.890 32.761 31.823 0.079 0.000 0.988 17 V HN 0.314 nan 8.190 nan 0.000 0.471 18 V N 3.158 123.119 119.914 0.078 0.000 3.074 18 V HA 0.684 4.805 4.120 0.002 0.000 0.314 18 V C -0.270 175.810 176.094 -0.024 0.000 1.117 18 V CA -1.295 61.007 62.300 0.004 0.000 1.014 18 V CB 1.989 33.769 31.823 -0.071 0.000 1.057 18 V HN 0.791 nan 8.190 nan 0.000 0.438 19 R N 1.359 121.820 120.500 -0.065 0.000 2.207 19 R HA 0.669 5.011 4.340 0.002 0.000 0.334 19 R C -1.505 174.762 176.300 -0.056 0.000 1.013 19 R CA -0.354 55.715 56.100 -0.051 0.000 0.858 19 R CB 1.394 31.656 30.300 -0.063 0.000 1.094 19 R HN 0.749 nan 8.270 nan 0.000 0.457 20 V N 5.483 125.392 119.914 -0.009 0.000 2.370 20 V HA 0.292 4.414 4.120 0.002 0.000 0.279 20 V C -0.304 175.851 176.094 0.102 0.000 1.029 20 V CA -0.611 61.715 62.300 0.042 0.000 0.870 20 V CB 1.333 33.184 31.823 0.046 0.000 0.984 20 V HN 0.852 nan 8.190 nan 0.000 0.451 21 C N 5.250 124.641 119.300 0.151 0.000 2.379 21 C HA 0.640 5.101 4.460 0.002 0.000 0.323 21 C C -0.542 174.574 174.990 0.211 0.000 1.262 21 C CA -1.118 57.986 59.018 0.143 0.000 1.581 21 C CB 0.434 28.224 27.740 0.083 0.000 2.221 21 C HN 0.845 nan 8.230 nan 0.000 0.497 22 Y N 2.125 122.399 120.300 -0.043 0.000 2.331 22 Y HA 0.552 5.103 4.550 0.002 0.000 0.326 22 Y C 0.756 176.554 175.900 -0.170 0.000 1.020 22 Y CA 1.228 59.181 58.100 -0.244 0.000 1.136 22 Y CB 1.201 39.376 38.460 -0.475 0.000 1.157 22 Y HN 1.083 nan 8.280 nan 0.000 0.444 23 G N 4.851 113.348 108.800 -0.505 0.000 2.672 23 G HA2 -0.485 3.477 3.960 0.002 0.000 0.332 23 G HA3 -0.485 3.477 3.960 0.002 0.000 0.332 23 G C 0.588 175.421 174.900 -0.111 0.000 1.213 23 G CA 1.130 46.030 45.100 -0.332 0.000 0.980 23 G HN 1.119 nan 8.290 nan 0.000 0.548 24 N N 0.823 119.500 118.700 -0.039 0.000 2.268 24 N HA 0.295 5.037 4.740 0.002 0.000 0.204 24 N C 0.250 175.784 175.510 0.039 0.000 1.124 24 N CA 1.129 54.180 53.050 0.002 0.000 0.838 24 N CB 0.404 38.894 38.487 0.005 0.000 0.994 24 N HN 0.594 nan 8.380 nan 0.000 0.489 25 T N 0.107 114.698 114.554 0.060 0.000 2.841 25 T HA 0.530 4.881 4.350 0.002 0.000 0.283 25 T C -0.788 173.959 174.700 0.078 0.000 1.000 25 T CA -0.569 61.581 62.100 0.082 0.000 0.977 25 T CB 2.351 71.285 68.868 0.109 0.000 0.979 25 T HN -0.156 nan 8.240 nan 0.000 0.446 26 V N 4.832 124.789 119.914 0.073 0.000 2.604 26 V HA 0.766 4.887 4.120 0.002 0.000 0.305 26 V C -0.628 175.502 176.094 0.060 0.000 1.043 26 V CA -0.673 61.667 62.300 0.067 0.000 0.888 26 V CB 1.237 33.096 31.823 0.060 0.000 0.995 26 V HN 0.817 nan 8.190 nan 0.000 0.429 27 L N 2.684 123.931 121.223 0.039 0.000 2.598 27 L HA 0.752 5.094 4.340 0.002 0.000 0.246 27 L C -0.634 176.234 176.870 -0.003 0.000 1.124 27 L CA -0.840 54.008 54.840 0.012 0.000 1.019 27 L CB 1.100 43.145 42.059 -0.023 0.000 1.583 27 L HN 0.357 nan 8.230 nan 0.000 0.386 28 N N -0.492 118.193 118.700 -0.025 0.000 2.472 28 N HA 0.742 5.483 4.740 0.002 0.000 0.289 28 N C -0.700 174.810 175.510 -0.000 0.000 1.156 28 N CA 0.038 53.080 53.050 -0.013 0.000 0.940 28 N CB 1.861 40.336 38.487 -0.021 0.000 1.200 28 N HN 0.977 nan 8.380 nan 0.000 0.511 29 G N 0.008 108.822 108.800 0.024 0.000 2.612 29 G HA2 0.487 4.448 3.960 0.002 0.000 0.298 29 G HA3 0.487 4.448 3.960 0.002 0.000 0.298 29 G C -1.517 173.447 174.900 0.107 0.000 1.336 29 G CA -0.402 44.730 45.100 0.054 0.000 0.953 29 G HN 0.323 nan 8.290 nan 0.000 0.482 30 L N 1.443 122.771 121.223 0.175 0.000 2.313 30 L HA 0.524 4.865 4.340 0.002 0.000 0.283 30 L C -1.374 175.661 176.870 0.274 0.000 1.013 30 L CA -0.749 54.187 54.840 0.161 0.000 0.816 30 L CB 1.517 43.610 42.059 0.057 0.000 1.236 30 L HN 0.693 nan 8.230 nan 0.000 0.419 31 W N 8.013 129.311 121.300 -0.002 0.000 2.288 31 W HA 0.507 5.168 4.660 0.002 0.000 0.325 31 W C -1.558 174.954 176.519 -0.012 0.000 1.019 31 W CA -1.186 56.163 57.345 0.007 0.000 1.403 31 W CB 0.400 29.855 29.460 -0.008 0.000 1.226 31 W HN 0.273 nan 8.180 nan 0.000 0.391 32 L N 7.641 128.992 121.223 0.212 0.000 2.356 32 L HA 0.643 4.985 4.340 0.002 0.000 0.277 32 L C 1.159 178.091 176.870 0.103 0.000 0.996 32 L CA -0.380 54.461 54.840 0.001 0.000 0.822 32 L CB 1.384 43.431 42.059 -0.019 0.000 1.256 32 L HN 0.726 nan 8.230 nan 0.000 0.413 33 G N 3.320 112.107 108.800 -0.023 0.000 2.665 33 G HA2 -0.396 3.566 3.960 0.002 0.000 0.326 33 G HA3 -0.396 3.566 3.960 0.002 0.000 0.326 33 G C 0.274 175.234 174.900 0.100 0.000 1.231 33 G CA 0.790 45.907 45.100 0.027 0.000 0.992 33 G HN 0.941 nan 8.290 nan 0.000 0.549 34 D N 0.340 120.838 120.400 0.163 0.000 2.559 34 D HA 0.466 5.107 4.640 0.002 0.000 0.234 34 D C 0.506 176.901 176.300 0.159 0.000 1.226 34 D CA -0.205 53.932 54.000 0.229 0.000 0.830 34 D CB -0.102 40.783 40.800 0.141 0.000 1.028 34 D HN 0.614 nan 8.370 nan 0.000 0.492 35 I N 0.115 120.777 120.570 0.152 0.000 2.509 35 I HA 0.330 4.501 4.170 0.002 0.000 0.293 35 I C -0.630 175.489 176.117 0.003 0.000 1.020 35 I CA -1.359 59.902 61.300 -0.066 0.000 1.088 35 I CB 2.772 40.585 38.000 -0.312 0.000 1.267 35 I HN -0.262 nan 8.210 nan 0.000 0.430 36 V N 6.451 126.273 119.914 -0.153 0.000 2.347 36 V HA 0.306 4.427 4.120 0.002 0.000 0.280 36 V C -0.793 175.214 176.094 -0.145 0.000 1.021 36 V CA -0.564 61.686 62.300 -0.083 0.000 0.847 36 V CB 0.815 32.531 31.823 -0.179 0.000 0.990 36 V HN 0.382 nan 8.190 nan 0.000 0.444 37 Y N 4.122 124.445 120.300 0.038 0.000 2.308 37 Y HA 0.631 5.183 4.550 0.002 0.000 0.329 37 Y C 0.600 176.504 175.900 0.007 0.000 1.111 37 Y CA -0.417 57.713 58.100 0.049 0.000 1.179 37 Y CB 1.408 39.992 38.460 0.207 0.000 1.201 37 Y HN 0.874 nan 8.280 nan 0.000 0.483 38 C N 2.011 121.359 119.300 0.079 0.000 3.306 38 C HA 0.659 5.121 4.460 0.002 0.000 0.335 38 C C -3.107 171.820 174.990 -0.105 0.000 1.382 38 C CA -2.486 56.518 59.018 -0.022 0.000 1.254 38 C CB 1.530 29.248 27.740 -0.036 0.000 1.555 38 C HN 0.529 nan 8.230 nan 0.000 0.463 39 P HA 0.286 nan 4.420 nan 0.000 0.271 39 P C 0.572 177.720 177.300 -0.253 0.000 1.216 39 P CA -0.044 62.894 63.100 -0.270 0.000 0.776 39 P CB 0.449 31.876 31.700 -0.454 0.000 0.881 40 R N 3.524 123.904 120.500 -0.200 0.000 2.235 40 R HA -0.115 4.227 4.340 0.002 0.000 0.213 40 R C 1.678 177.969 176.300 -0.014 0.000 1.059 40 R CA 1.057 57.081 56.100 -0.126 0.000 0.997 40 R CB -0.921 29.250 30.300 -0.215 0.000 0.884 40 R HN 0.601 nan 8.270 nan 0.000 0.462 41 H N -0.082 118.999 119.070 0.018 0.000 2.521 41 H HA 0.002 4.559 4.556 0.002 0.000 0.286 41 H C 1.825 177.207 175.328 0.090 0.000 1.034 41 H CA 0.837 56.979 56.048 0.157 0.000 1.278 41 H CB -0.274 29.576 29.762 0.147 0.000 1.386 41 H HN 0.126 nan 8.280 nan 0.000 0.567 42 V N 3.005 122.845 119.914 -0.124 0.000 2.370 42 V HA -0.262 3.859 4.120 0.002 0.000 0.252 42 V C 2.417 178.479 176.094 -0.053 0.000 1.068 42 V CA 2.164 64.436 62.300 -0.047 0.000 1.061 42 V CB -0.641 31.171 31.823 -0.017 0.000 0.656 42 V HN 0.682 nan 8.190 nan 0.000 0.455 43 I N -1.081 119.381 120.570 -0.180 0.000 3.793 43 I HA 0.407 4.579 4.170 0.002 0.000 0.315 43 I C 0.870 176.924 176.117 -0.105 0.000 1.275 43 I CA 0.302 61.319 61.300 -0.471 0.000 1.214 43 I CB -0.480 37.053 38.000 -0.778 0.000 1.018 43 I HN 0.247 nan 8.210 nan 0.000 0.439 44 A N 1.551 124.388 122.820 0.029 0.000 2.396 44 A HA 0.384 4.705 4.320 0.002 0.000 0.279 44 A C 1.493 179.106 177.584 0.048 0.000 1.165 44 A CA 0.175 52.227 52.037 0.024 0.000 0.824 44 A CB 0.290 19.305 19.000 0.026 0.000 1.100 44 A HN 0.545 nan 8.150 nan 0.000 0.516 45 S N 2.653 118.375 115.700 0.037 0.000 2.359 45 S HA -0.186 4.286 4.470 0.002 0.000 0.224 45 S C 0.872 175.488 174.600 0.027 0.000 1.035 45 S CA 1.652 59.876 58.200 0.039 0.000 1.018 45 S CB -0.339 62.878 63.200 0.027 0.000 0.876 45 S HN 0.856 nan 8.310 nan 0.000 0.448 46 N N 1.025 119.731 118.700 0.011 0.000 2.573 46 N HA 0.272 5.014 4.740 0.002 0.000 0.262 46 N C -0.081 175.424 175.510 -0.009 0.000 1.029 46 N CA -0.119 52.934 53.050 0.004 0.000 0.882 46 N CB 1.105 39.593 38.487 0.000 0.000 1.204 46 N HN 0.226 nan 8.380 nan 0.000 0.519 47 T N -0.999 113.557 114.554 0.003 0.000 3.206 47 T HA 0.013 4.365 4.350 0.002 0.000 0.253 47 T C 1.251 175.947 174.700 -0.008 0.000 1.042 47 T CA 0.185 62.283 62.100 -0.004 0.000 0.931 47 T CB -0.206 68.669 68.868 0.013 0.000 1.029 47 T HN 0.472 nan 8.240 nan 0.000 0.564 48 T N -1.368 113.182 114.554 -0.007 0.000 3.069 48 T HA 0.346 4.697 4.350 0.002 0.000 0.252 48 T C 0.785 175.480 174.700 -0.009 0.000 1.053 48 T CA 0.120 62.218 62.100 -0.004 0.000 0.964 48 T CB 0.041 68.909 68.868 0.000 0.000 1.005 48 T HN 0.502 nan 8.240 nan 0.000 0.532 49 S N 0.379 116.069 115.700 -0.017 0.000 2.732 49 S HA 0.796 5.268 4.470 0.002 0.000 0.293 49 S C -0.205 174.376 174.600 -0.032 0.000 1.159 49 S CA -0.571 57.617 58.200 -0.020 0.000 0.847 49 S CB 1.149 64.337 63.200 -0.021 0.000 1.169 49 S HN 0.634 nan 8.310 nan 0.000 0.501 50 A N 0.790 123.592 122.820 -0.029 0.000 2.565 50 A HA 0.466 4.787 4.320 0.002 0.000 0.237 50 A C -0.055 177.483 177.584 -0.077 0.000 1.053 50 A CA -0.019 51.996 52.037 -0.036 0.000 0.755 50 A CB -0.890 18.097 19.000 -0.022 0.000 0.980 50 A HN 0.733 nan 8.150 nan 0.000 0.506 51 I N 1.912 122.404 120.570 -0.130 0.000 2.378 51 I HA 0.208 4.379 4.170 0.002 0.000 0.291 51 I C -0.414 175.526 176.117 -0.296 0.000 0.992 51 I CA -0.513 60.611 61.300 -0.293 0.000 1.154 51 I CB 1.833 39.488 38.000 -0.576 0.000 1.315 51 I HN 0.599 nan 8.210 nan 0.000 0.448 52 D N 5.693 125.976 120.400 -0.195 0.000 2.479 52 D HA 0.125 4.767 4.640 0.002 0.000 0.218 52 D C 0.507 176.781 176.300 -0.043 0.000 1.131 52 D CA -0.159 53.808 54.000 -0.054 0.000 0.916 52 D CB 0.464 41.273 40.800 0.015 0.000 1.022 52 D HN 0.339 nan 8.370 nan 0.000 0.515 53 Y N 1.498 121.830 120.300 0.052 0.000 2.293 53 Y HA -0.131 4.421 4.550 0.002 0.000 0.291 53 Y C 1.881 177.817 175.900 0.060 0.000 1.137 53 Y CA 0.930 59.053 58.100 0.039 0.000 1.202 53 Y CB 0.147 38.607 38.460 -0.000 0.000 0.990 53 Y HN 0.381 nan 8.280 nan 0.000 0.537 54 D N -1.297 119.215 120.400 0.186 0.000 2.117 54 D HA -0.219 4.423 4.640 0.002 0.000 0.197 54 D C 1.940 178.351 176.300 0.186 0.000 0.987 54 D CA 1.916 56.011 54.000 0.158 0.000 0.829 54 D CB -0.522 40.341 40.800 0.104 0.000 0.961 54 D HN 0.495 nan 8.370 nan 0.000 0.460 55 H N 0.821 119.932 119.070 0.069 0.000 2.333 55 H HA -0.041 4.517 4.556 0.002 0.000 0.302 55 H C 1.889 177.237 175.328 0.035 0.000 1.075 55 H CA 1.907 57.977 56.048 0.037 0.000 1.348 55 H CB -0.020 29.742 29.762 0.000 0.000 1.393 55 H HN -0.098 nan 8.280 nan 0.000 0.509 56 E N -0.450 119.638 120.200 -0.186 0.000 2.160 56 E HA -0.221 4.130 4.350 0.002 0.000 0.195 56 E C 1.948 178.473 176.600 -0.125 0.000 0.991 56 E CA 1.340 57.595 56.400 -0.240 0.000 0.810 56 E CB -0.526 29.114 29.700 -0.099 0.000 0.742 56 E HN 0.699 nan 8.360 nan 0.000 0.466 57 Y N -0.415 119.826 120.300 -0.098 0.000 2.242 57 Y HA -0.178 4.374 4.550 0.002 0.000 0.291 57 Y C 2.463 178.311 175.900 -0.087 0.000 1.137 57 Y CA 1.574 59.632 58.100 -0.071 0.000 1.181 57 Y CB -0.165 38.277 38.460 -0.030 0.000 0.989 57 Y HN -0.007 nan 8.280 nan 0.000 0.527 58 S N 0.388 116.011 115.700 -0.128 0.000 2.382 58 S HA -0.067 4.404 4.470 0.002 0.000 0.228 58 S C 0.868 175.344 174.600 -0.206 0.000 1.027 58 S CA 1.094 59.197 58.200 -0.162 0.000 0.991 58 S CB -0.668 62.512 63.200 -0.033 0.000 0.823 58 S HN 0.457 nan 8.310 nan 0.000 0.469 62 L N 2.647 123.926 121.223 0.093 0.000 2.187 62 L HA -0.234 4.108 4.340 0.002 0.000 0.213 62 L C 2.370 179.354 176.870 0.190 0.000 1.100 62 L CA 1.655 56.644 54.840 0.248 0.000 0.765 62 L CB -0.546 41.629 42.059 0.194 0.000 0.904 62 L HN 0.780 nan 8.230 nan 0.000 0.437 63 H N -1.360 117.765 119.070 0.093 0.000 2.546 63 H HA -0.039 4.519 4.556 0.002 0.000 0.277 63 H C 1.264 176.579 175.328 -0.021 0.000 1.004 63 H CA 0.709 56.781 56.048 0.040 0.000 1.231 63 H CB -0.247 29.514 29.762 -0.002 0.000 1.382 63 H HN 0.363 nan 8.280 nan 0.000 0.580 64 N N 0.491 118.788 118.700 -0.671 0.000 2.494 64 N HA -0.029 4.712 4.740 0.002 0.000 0.182 64 N C -0.280 174.966 175.510 -0.440 0.000 1.076 64 N CA 0.113 52.727 53.050 -0.726 0.000 0.908 64 N CB -0.135 37.552 38.487 -1.334 0.000 0.967 64 N HN 0.135 nan 8.380 nan 0.000 0.449 65 F N 0.594 120.512 119.950 -0.052 0.000 2.429 65 F HA 0.173 4.702 4.527 0.002 0.000 0.348 65 F C 1.025 176.848 175.800 0.039 0.000 1.109 65 F CA -0.310 57.737 58.000 0.079 0.000 1.232 65 F CB 1.018 40.081 39.000 0.105 0.000 1.157 65 F HN -0.301 nan 8.300 nan 0.000 0.564 66 S N 4.821 120.699 115.700 0.296 0.000 2.571 66 S HA 0.763 5.235 4.470 0.002 0.000 0.284 66 S C -1.181 173.484 174.600 0.107 0.000 1.128 66 S CA -0.656 57.673 58.200 0.217 0.000 0.970 66 S CB 0.545 63.883 63.200 0.230 0.000 1.039 66 S HN 0.475 nan 8.310 nan 0.000 0.485 67 I N 4.724 125.287 120.570 -0.011 0.000 2.533 67 I HA 0.529 4.700 4.170 0.002 0.000 0.290 67 I C -1.073 174.856 176.117 -0.314 0.000 1.056 67 I CA -0.796 60.412 61.300 -0.154 0.000 1.057 67 I CB 2.012 39.886 38.000 -0.211 0.000 1.240 67 I HN 0.594 nan 8.210 nan 0.000 0.423 68 I N 4.164 124.524 120.570 -0.350 0.000 2.533 68 I HA 0.264 4.435 4.170 0.002 0.000 0.290 68 I C -0.302 175.642 176.117 -0.288 0.000 1.056 68 I CA -0.342 60.677 61.300 -0.469 0.000 1.057 68 I CB 2.300 39.980 38.000 -0.534 0.000 1.240 68 I HN 0.456 nan 8.210 nan 0.000 0.423 69 S N 4.413 119.969 115.700 -0.241 0.000 2.640 69 S HA 0.680 5.151 4.470 0.002 0.000 0.320 69 S C 0.577 175.161 174.600 -0.026 0.000 1.097 69 S CA 0.300 58.452 58.200 -0.079 0.000 1.092 69 S CB 0.818 64.020 63.200 0.005 0.000 0.988 69 S HN 1.108 nan 8.310 nan 0.000 0.470 70 G N 4.349 113.143 108.800 -0.011 0.000 3.024 70 G HA2 -0.357 3.605 3.960 0.002 0.000 0.339 70 G HA3 -0.357 3.605 3.960 0.002 0.000 0.339 70 G C 0.969 175.855 174.900 -0.024 0.000 1.200 70 G CA 1.073 46.173 45.100 -0.000 0.000 0.968 70 G HN 1.099 nan 8.290 nan 0.000 0.593 71 T N 1.129 115.683 114.554 0.000 0.000 3.040 71 T HA 0.644 4.995 4.350 0.002 0.000 0.266 71 T C 0.864 175.588 174.700 0.040 0.000 1.005 71 T CA 1.471 63.580 62.100 0.015 0.000 0.906 71 T CB -0.378 68.521 68.868 0.052 0.000 1.082 71 T HN 1.433 nan 8.240 nan 0.000 0.531 72 A N 0.648 123.477 122.820 0.015 0.000 2.304 72 A HA 0.714 5.036 4.320 0.002 0.000 0.301 72 A C -0.828 176.742 177.584 -0.024 0.000 1.132 72 A CA -0.373 51.710 52.037 0.076 0.000 0.819 72 A CB 0.238 19.285 19.000 0.079 0.000 1.094 72 A HN 0.444 nan 8.150 nan 0.000 0.492 73 F N 1.057 120.988 119.950 -0.033 0.000 2.422 73 F HA 0.479 5.007 4.527 0.002 0.000 0.333 73 F C -0.043 175.699 175.800 -0.096 0.000 1.095 73 F CA -0.586 57.377 58.000 -0.060 0.000 1.038 73 F CB 1.537 40.518 39.000 -0.031 0.000 1.156 73 F HN 0.246 nan 8.300 nan 0.000 0.483 74 L N 1.914 123.115 121.223 -0.037 0.000 2.352 74 L HA 0.638 4.979 4.340 0.002 0.000 0.269 74 L C 0.371 177.224 176.870 -0.028 0.000 1.034 74 L CA -0.788 53.978 54.840 -0.124 0.000 0.806 74 L CB 1.373 43.202 42.059 -0.383 0.000 1.244 74 L HN 0.628 nan 8.230 nan 0.000 0.447 75 G N 0.758 109.542 108.800 -0.027 0.000 2.372 75 G HA2 0.562 4.523 3.960 0.002 0.000 0.323 75 G HA3 0.562 4.523 3.960 0.002 0.000 0.323 75 G C -1.076 173.810 174.900 -0.022 0.000 1.152 75 G CA -0.349 44.756 45.100 0.008 0.000 0.906 75 G HN 0.311 nan 8.290 nan 0.000 0.460 76 V N 2.767 122.679 119.914 -0.003 0.000 2.432 76 V HA 0.244 4.366 4.120 0.002 0.000 0.275 76 V C 1.213 177.306 176.094 -0.001 0.000 1.043 76 V CA -0.112 62.169 62.300 -0.032 0.000 0.925 76 V CB 1.315 33.136 31.823 -0.003 0.000 0.985 76 V HN 0.792 nan 8.190 nan 0.000 0.466 77 V N 1.648 121.550 119.914 -0.020 0.000 3.572 77 V HA 0.757 4.878 4.120 0.002 0.000 0.260 77 V C 0.639 176.736 176.094 0.005 0.000 1.324 77 V CA 0.753 63.055 62.300 0.003 0.000 1.068 77 V CB 0.310 32.136 31.823 0.005 0.000 0.837 77 V HN 0.939 nan 8.190 nan 0.000 0.450 78 G N -0.792 107.998 108.800 -0.016 0.000 2.601 78 G HA2 0.818 4.779 3.960 0.002 0.000 0.291 78 G HA3 0.818 4.779 3.960 0.002 0.000 0.291 78 G C -1.594 173.291 174.900 -0.025 0.000 1.456 78 G CA -0.132 44.967 45.100 -0.001 0.000 0.804 78 G HN 1.180 nan 8.290 nan 0.000 0.499 79 A N 0.003 122.838 122.820 0.024 0.000 2.513 79 A HA 0.932 5.253 4.320 0.002 0.000 0.296 79 A C -0.094 177.581 177.584 0.151 0.000 1.052 79 A CA 0.235 52.288 52.037 0.028 0.000 0.714 79 A CB 1.424 20.421 19.000 -0.005 0.000 1.279 79 A HN 1.924 nan 8.150 nan 0.000 0.397 83 G N 1.441 110.164 108.800 -0.128 0.000 2.651 83 G HA2 -0.379 3.583 3.960 0.002 0.000 0.315 83 G HA3 -0.379 3.583 3.960 0.002 0.000 0.315 83 G C 0.890 175.659 174.900 -0.218 0.000 1.258 83 G CA 1.605 46.610 45.100 -0.159 0.000 1.002 83 G HN 1.069 nan 8.290 nan 0.000 0.551 84 V N -0.724 119.056 119.914 -0.223 0.000 3.249 84 V HA 0.624 4.746 4.120 0.002 0.000 0.338 84 V C 0.824 176.778 176.094 -0.234 0.000 1.363 84 V CA 1.256 63.390 62.300 -0.277 0.000 1.205 84 V CB -0.683 30.997 31.823 -0.239 0.000 1.164 84 V HN 1.735 nan 8.190 nan 0.000 0.458 85 T N -1.933 112.513 114.554 -0.181 0.000 2.864 85 T HA 0.793 5.144 4.350 0.002 0.000 0.289 85 T C -1.249 173.411 174.700 -0.066 0.000 1.082 85 T CA -0.835 61.187 62.100 -0.129 0.000 1.009 85 T CB 2.377 71.186 68.868 -0.098 0.000 1.234 85 T HN 0.120 nan 8.240 nan 0.000 0.526 86 L N 0.953 122.156 121.223 -0.033 0.000 2.381 86 L HA 0.556 4.898 4.340 0.002 0.000 0.274 86 L C -0.544 176.311 176.870 -0.025 0.000 0.988 86 L CA -0.658 54.176 54.840 -0.011 0.000 0.824 86 L CB 1.861 43.905 42.059 -0.024 0.000 1.263 86 L HN 0.757 nan 8.230 nan 0.000 0.410 87 K N 5.789 126.186 120.400 -0.005 0.000 2.267 87 K HA 0.516 4.837 4.320 0.002 0.000 0.282 87 K C -0.797 175.694 176.600 -0.182 0.000 1.078 87 K CA -0.080 56.082 56.287 -0.208 0.000 0.903 87 K CB 0.857 33.227 32.500 -0.216 0.000 1.111 87 K HN 0.464 nan 8.250 nan 0.000 0.475 88 I N 3.344 123.751 120.570 -0.271 0.000 2.312 88 I HA 0.169 4.340 4.170 0.002 0.000 0.290 88 I C 0.123 176.096 176.117 -0.239 0.000 1.008 88 I CA -0.733 60.395 61.300 -0.287 0.000 1.226 88 I CB 1.107 38.846 38.000 -0.436 0.000 1.371 88 I HN 0.354 nan 8.210 nan 0.000 0.468 89 K N 6.406 126.707 120.400 -0.164 0.000 2.349 89 K HA 0.365 4.686 4.320 0.002 0.000 0.289 89 K C -0.317 176.223 176.600 -0.100 0.000 1.064 89 K CA -0.357 55.868 56.287 -0.104 0.000 0.947 89 K CB 0.822 33.290 32.500 -0.052 0.000 1.007 89 K HN 0.547 nan 8.250 nan 0.000 0.478 90 V N 0.580 120.447 119.914 -0.078 0.000 3.193 90 V HA 0.372 4.493 4.120 0.002 0.000 0.320 90 V C 0.851 176.951 176.094 0.009 0.000 1.112 90 V CA -0.168 62.089 62.300 -0.072 0.000 1.026 90 V CB 1.689 33.408 31.823 -0.173 0.000 1.128 90 V HN 0.800 nan 8.190 nan 0.000 0.452 91 S N -0.574 115.137 115.700 0.018 0.000 2.486 91 S HA 0.188 4.660 4.470 0.002 0.000 0.220 91 S C 0.662 175.320 174.600 0.096 0.000 1.011 91 S CA -0.036 58.194 58.200 0.050 0.000 0.921 91 S CB -0.356 62.866 63.200 0.037 0.000 0.785 91 S HN 0.834 nan 8.310 nan 0.000 0.517 92 Q N 2.002 121.888 119.800 0.144 0.000 2.241 92 Q HA 0.499 4.840 4.340 0.002 0.000 0.254 92 Q C -0.732 175.494 176.000 0.377 0.000 0.917 92 Q CA -0.041 55.911 55.803 0.250 0.000 0.919 92 Q CB 1.442 30.373 28.738 0.321 0.000 1.237 92 Q HN 0.152 nan 8.270 nan 0.000 0.434 93 T N 2.352 117.055 114.554 0.248 0.000 2.869 93 T HA 0.143 4.494 4.350 0.002 0.000 0.295 93 T C 0.245 174.931 174.700 -0.023 0.000 0.987 93 T CA -0.542 61.648 62.100 0.150 0.000 1.109 93 T CB 0.475 69.369 68.868 0.042 0.000 0.932 93 T HN 0.484 nan 8.240 nan 0.000 0.518 97 T N 5.285 119.750 114.554 -0.148 0.000 2.817 97 T HA 0.166 4.518 4.350 0.002 0.000 0.295 97 T C -1.803 172.853 174.700 -0.073 0.000 0.958 97 T CA -0.623 61.386 62.100 -0.152 0.000 1.157 97 T CB 1.412 70.186 68.868 -0.157 0.000 0.898 97 T HN 0.212 nan 8.240 nan 0.000 0.536 98 P HA 0.288 nan 4.420 nan 0.000 0.281 98 P C -0.048 177.248 177.300 -0.006 0.000 1.264 98 P CA -0.976 62.054 63.100 -0.117 0.000 0.824 98 P CB 0.794 32.371 31.700 -0.205 0.000 1.092 99 R N 2.033 122.461 120.500 -0.121 0.000 2.566 99 R HA 0.031 4.373 4.340 0.002 0.000 0.273 99 R C 0.192 176.460 176.300 -0.054 0.000 0.981 99 R CA 0.873 56.913 56.100 -0.101 0.000 1.091 99 R CB -0.236 29.957 30.300 -0.178 0.000 0.924 99 R HN 0.822 nan 8.270 nan 0.000 0.411 100 H N -0.744 118.197 119.070 -0.216 0.000 2.987 100 H HA 0.332 4.890 4.556 0.003 0.000 0.316 100 H C -1.892 173.257 175.328 -0.298 0.000 1.380 100 H CA -0.664 55.221 56.048 -0.273 0.000 1.160 100 H CB 1.139 30.756 29.762 -0.241 0.000 1.865 100 H HN 0.648 nan 8.280 nan 0.000 0.521 101 S N 0.269 115.780 115.700 -0.315 0.000 2.705 101 S HA 0.739 5.211 4.470 0.002 0.000 0.280 101 S C -1.486 172.860 174.600 -0.424 0.000 1.174 101 S CA -0.940 57.046 58.200 -0.357 0.000 0.823 101 S CB 1.826 64.935 63.200 -0.152 0.000 1.162 101 S HN 0.392 nan 8.310 nan 0.000 0.487 102 F N 0.445 120.428 119.950 0.055 0.000 2.482 102 F HA 0.713 5.242 4.527 0.003 0.000 0.331 102 F C 0.772 176.618 175.800 0.077 0.000 1.115 102 F CA -0.687 57.361 58.000 0.081 0.000 0.955 102 F CB 1.824 40.859 39.000 0.057 0.000 1.136 102 F HN 0.318 nan 8.300 nan 0.000 0.452 103 R N 0.768 121.438 120.500 0.284 0.000 2.795 103 R HA 0.552 4.893 4.340 0.002 0.000 0.275 103 R C -1.318 175.113 176.300 0.218 0.000 0.981 103 R CA -0.796 55.424 56.100 0.199 0.000 0.917 103 R CB 2.679 33.061 30.300 0.136 0.000 1.202 103 R HN 0.574 nan 8.270 nan 0.000 0.469 104 T N 3.014 117.671 114.554 0.172 0.000 2.758 104 T HA 0.255 4.607 4.350 0.002 0.000 0.285 104 T C -0.168 174.684 174.700 0.253 0.000 0.981 104 T CA -0.652 61.569 62.100 0.202 0.000 0.965 104 T CB 0.726 69.640 68.868 0.078 0.000 0.927 104 T HN 0.148 nan 8.240 nan 0.000 0.448 105 L N 4.232 125.661 121.223 0.343 0.000 2.559 105 L HA 0.154 4.495 4.340 0.002 0.000 0.274 105 L C 0.832 177.948 176.870 0.409 0.000 1.205 105 L CA 0.607 55.594 54.840 0.244 0.000 0.907 105 L CB -0.307 41.739 42.059 -0.021 0.000 1.153 105 L HN 0.524 nan 8.230 nan 0.000 0.490 106 K N 1.763 122.334 120.400 0.285 0.000 2.090 106 K HA 0.245 4.566 4.320 0.002 0.000 0.250 106 K C 0.362 177.030 176.600 0.112 0.000 1.004 106 K CA -0.793 55.690 56.287 0.325 0.000 0.919 106 K CB 0.684 33.303 32.500 0.199 0.000 1.045 106 K HN 0.493 nan 8.250 nan 0.000 0.471 107 S N 0.398 116.021 115.700 -0.128 0.000 3.116 107 S HA -0.020 4.452 4.470 0.002 0.000 0.367 107 S C 1.194 175.701 174.600 -0.155 0.000 1.202 107 S CA 1.435 59.411 58.200 -0.373 0.000 1.018 107 S CB -0.728 62.279 63.200 -0.322 0.000 0.726 107 S HN 0.868 nan 8.310 nan 0.000 0.506 108 G N 3.544 112.248 108.800 -0.160 0.000 2.184 108 G HA2 -0.239 3.722 3.960 0.002 0.000 0.264 108 G HA3 -0.239 3.722 3.960 0.002 0.000 0.264 108 G C -0.113 174.780 174.900 -0.012 0.000 0.975 108 G CA 0.397 45.456 45.100 -0.068 0.000 0.642 108 G HN 0.710 nan 8.290 nan 0.000 0.536 109 E N 0.794 121.000 120.200 0.010 0.000 2.338 109 E HA 0.454 4.806 4.350 0.002 0.000 0.272 109 E C 0.978 177.649 176.600 0.119 0.000 1.029 109 E CA 0.132 56.564 56.400 0.053 0.000 0.872 109 E CB 0.870 30.606 29.700 0.059 0.000 1.015 109 E HN 0.369 nan 8.360 nan 0.000 0.417 110 G N 2.723 111.586 108.800 0.105 0.000 2.415 110 G HA2 0.475 4.436 3.960 0.002 0.000 0.269 110 G HA3 0.475 4.436 3.960 0.002 0.000 0.269 110 G C -0.613 174.426 174.900 0.232 0.000 1.209 110 G CA -0.315 44.851 45.100 0.110 0.000 0.835 110 G HN 0.512 nan 8.290 nan 0.000 0.534 111 F N -0.610 119.255 119.950 -0.141 0.000 3.129 111 F HA 0.631 5.160 4.527 0.003 0.000 0.326 111 F C -0.762 174.845 175.800 -0.322 0.000 1.202 111 F CA -1.698 56.183 58.000 -0.199 0.000 0.929 111 F CB 1.465 40.386 39.000 -0.131 0.000 1.473 111 F HN 0.301 nan 8.300 nan 0.000 0.512 112 N N 1.185 119.531 118.700 -0.589 0.000 2.258 112 N HA 0.470 5.211 4.740 0.002 0.000 0.299 112 N C -1.747 173.286 175.510 -0.794 0.000 1.047 112 N CA -0.378 52.160 53.050 -0.854 0.000 0.814 112 N CB 2.902 40.722 38.487 -1.111 0.000 1.413 112 N HN 0.391 nan 8.380 nan 0.000 0.478 113 I N 2.202 122.235 120.570 -0.896 0.000 2.404 113 I HA 0.300 4.472 4.170 0.002 0.000 0.293 113 I C -0.356 175.503 176.117 -0.430 0.000 0.992 113 I CA -0.672 60.205 61.300 -0.706 0.000 1.149 113 I CB 1.707 38.949 38.000 -1.262 0.000 1.315 113 I HN 0.334 nan 8.210 nan 0.000 0.446 114 L N 7.073 128.307 121.223 0.017 0.000 2.277 114 L HA 0.578 4.920 4.340 0.002 0.000 0.284 114 L C 0.192 177.129 176.870 0.113 0.000 1.028 114 L CA -0.217 54.695 54.840 0.120 0.000 0.835 114 L CB 1.057 43.267 42.059 0.251 0.000 1.215 114 L HN 0.661 nan 8.230 nan 0.000 0.425 115 A N 4.917 127.813 122.820 0.126 0.000 2.354 115 A HA 0.588 4.910 4.320 0.002 0.000 0.281 115 A C -0.416 177.183 177.584 0.025 0.000 1.174 115 A CA -0.315 51.828 52.037 0.176 0.000 0.828 115 A CB -0.077 19.149 19.000 0.376 0.000 1.099 115 A HN 0.784 nan 8.150 nan 0.000 0.516 116 C N 1.516 120.669 119.300 -0.244 0.000 2.634 116 C HA 0.734 5.196 4.460 0.002 0.000 0.313 116 C C 0.304 174.959 174.990 -0.559 0.000 1.198 116 C CA -0.285 58.608 59.018 -0.208 0.000 1.605 116 C CB 0.725 28.423 27.740 -0.070 0.000 2.196 116 C HN 0.985 nan 8.230 nan 0.000 0.486 117 Y N 0.029 120.374 120.300 0.075 0.000 3.059 117 Y HA 0.224 4.775 4.550 0.002 0.000 0.212 117 Y C 1.268 177.196 175.900 0.047 0.000 0.947 117 Y CA 0.264 58.402 58.100 0.064 0.000 1.571 117 Y CB -0.110 38.392 38.460 0.069 0.000 1.432 117 Y HN 0.530 nan 8.280 nan 0.000 0.450 118 D N 0.053 120.564 120.400 0.185 0.000 3.168 118 D HA 0.285 4.926 4.640 0.002 0.000 0.255 118 D C 0.850 177.181 176.300 0.052 0.000 1.314 118 D CA 0.676 54.738 54.000 0.102 0.000 0.900 118 D CB -0.444 40.410 40.800 0.090 0.000 1.072 118 D HN 0.575 nan 8.370 nan 0.000 0.487 119 G N 0.396 109.219 108.800 0.038 0.000 2.168 119 G HA2 -0.284 3.678 3.960 0.002 0.000 0.257 119 G HA3 -0.284 3.678 3.960 0.002 0.000 0.257 119 G C 0.314 175.237 174.900 0.038 0.000 0.997 119 G CA 0.368 45.481 45.100 0.022 0.000 0.708 119 G HN 0.498 nan 8.290 nan 0.000 0.520 120 C N -0.190 119.147 119.300 0.063 0.000 2.626 120 C HA 0.889 5.351 4.460 0.002 0.000 0.310 120 C C 0.805 175.854 174.990 0.097 0.000 1.191 120 C CA -0.708 58.352 59.018 0.071 0.000 1.517 120 C CB 1.342 29.125 27.740 0.071 0.000 2.102 120 C HN 1.308 nan 8.230 nan 0.000 0.479 121 A N 1.913 124.785 122.820 0.086 0.000 2.454 121 A HA 0.418 4.740 4.320 0.002 0.000 0.260 121 A C 0.786 178.452 177.584 0.137 0.000 1.106 121 A CA 0.298 52.397 52.037 0.103 0.000 0.780 121 A CB 0.315 19.362 19.000 0.079 0.000 1.044 121 A HN 0.915 nan 8.150 nan 0.000 0.498 122 Q N 1.244 121.166 119.800 0.203 0.000 2.322 122 Q HA 0.220 4.561 4.340 0.002 0.000 0.250 122 Q C 0.641 176.752 176.000 0.185 0.000 0.853 122 Q CA 1.061 56.991 55.803 0.212 0.000 0.951 122 Q CB 1.226 30.156 28.738 0.319 0.000 1.114 122 Q HN 0.925 nan 8.270 nan 0.000 0.523 123 G N -0.156 108.765 108.800 0.203 0.000 2.718 123 G HA2 0.550 4.511 3.960 0.002 0.000 0.295 123 G HA3 0.550 4.511 3.960 0.002 0.000 0.295 123 G C -1.930 173.070 174.900 0.167 0.000 1.421 123 G CA -0.363 44.849 45.100 0.187 0.000 0.902 123 G HN -0.054 nan 8.290 nan 0.000 0.501 124 V N 1.269 121.274 119.914 0.152 0.000 2.888 124 V HA 0.922 5.043 4.120 0.002 0.000 0.309 124 V C -1.699 174.465 176.094 0.116 0.000 1.114 124 V CA -0.922 61.422 62.300 0.073 0.000 0.940 124 V CB 1.626 33.498 31.823 0.082 0.000 1.021 124 V HN 1.377 nan 8.190 nan 0.000 0.426 125 F N 3.229 123.122 119.950 -0.096 0.000 2.688 125 F HA 0.867 5.395 4.527 0.002 0.000 0.308 125 F C -0.114 175.522 175.800 -0.275 0.000 1.117 125 F CA -0.509 57.391 58.000 -0.166 0.000 0.976 125 F CB 1.010 39.900 39.000 -0.182 0.000 1.291 125 F HN 0.746 nan 8.300 nan 0.000 0.439 126 G N 1.499 110.268 108.800 -0.052 0.000 2.415 126 G HA2 0.611 4.572 3.960 0.002 0.000 0.269 126 G HA3 0.611 4.572 3.960 0.002 0.000 0.269 126 G C -1.172 173.634 174.900 -0.157 0.000 1.209 126 G CA -0.479 44.493 45.100 -0.213 0.000 0.835 126 G HN 1.232 nan 8.290 nan 0.000 0.534 127 V N 0.446 120.147 119.914 -0.355 0.000 3.216 127 V HA 0.572 4.693 4.120 0.002 0.000 0.302 127 V C -0.865 175.040 176.094 -0.314 0.000 1.286 127 V CA -1.537 60.579 62.300 -0.307 0.000 1.048 127 V CB 1.979 33.570 31.823 -0.388 0.000 1.081 127 V HN 0.626 nan 8.190 nan 0.000 0.442 131 T N 0.430 114.811 114.554 -0.288 0.000 2.849 131 T HA -0.125 4.226 4.350 0.002 0.000 0.270 131 T C 1.033 175.479 174.700 -0.424 0.000 1.066 131 T CA 2.036 63.906 62.100 -0.384 0.000 1.130 131 T CB -0.280 68.464 68.868 -0.206 0.000 0.864 131 T HN 0.569 nan 8.240 nan 0.000 0.481 132 N N -0.628 117.958 118.700 -0.190 0.000 2.295 132 N HA 0.008 4.750 4.740 0.002 0.000 0.221 132 N C -0.382 175.283 175.510 0.259 0.000 1.129 132 N CA -0.323 52.744 53.050 0.029 0.000 0.836 132 N CB -1.054 37.487 38.487 0.090 0.000 1.040 132 N HN 0.548 nan 8.380 nan 0.000 0.494 133 W N -0.496 120.907 121.300 0.171 0.000 4.141 133 W HA -0.266 4.395 4.660 0.002 0.000 0.336 133 W C -0.160 176.505 176.519 0.244 0.000 1.258 133 W CA 0.730 58.209 57.345 0.223 0.000 0.747 133 W CB -2.550 27.098 29.460 0.313 0.000 2.338 133 W HN 0.371 nan 8.180 nan 0.000 1.410 134 T N -1.706 113.022 114.554 0.290 0.000 2.916 134 T HA 0.843 5.194 4.350 0.002 0.000 0.292 134 T C -0.169 174.630 174.700 0.165 0.000 1.064 134 T CA -0.643 61.592 62.100 0.227 0.000 1.011 134 T CB 2.673 71.614 68.868 0.121 0.000 1.152 134 T HN 0.573 nan 8.240 nan 0.000 0.510 135 I N -2.588 118.098 120.570 0.193 0.000 2.785 135 I HA 0.863 5.035 4.170 0.002 0.000 0.302 135 I C 0.006 176.158 176.117 0.057 0.000 1.069 135 I CA -1.739 59.630 61.300 0.116 0.000 1.045 135 I CB 1.946 40.031 38.000 0.140 0.000 1.236 135 I HN 0.897 nan 8.210 nan 0.000 0.429 136 R N 3.544 124.020 120.500 -0.039 0.000 2.891 136 R HA 0.627 4.968 4.340 0.002 0.000 0.248 136 R C 0.121 176.336 176.300 -0.141 0.000 1.439 136 R CA 0.089 56.121 56.100 -0.112 0.000 1.288 136 R CB -0.567 29.643 30.300 -0.151 0.000 1.212 136 R HN 1.012 nan 8.270 nan 0.000 0.605 137 G N -0.404 108.422 108.800 0.044 0.000 2.557 137 G HA2 0.440 4.402 3.960 0.002 0.000 0.292 137 G HA3 0.440 4.402 3.960 0.002 0.000 0.292 137 G C -0.227 174.484 174.900 -0.315 0.000 1.237 137 G CA 0.134 45.079 45.100 -0.258 0.000 0.978 137 G HN 0.858 nan 8.290 nan 0.000 0.498 138 S N -0.505 114.778 115.700 -0.696 0.000 2.746 138 S HA 0.662 5.134 4.470 0.002 0.000 0.273 138 S C -1.532 172.861 174.600 -0.345 0.000 1.172 138 S CA -0.718 57.276 58.200 -0.344 0.000 1.116 138 S CB -0.172 62.857 63.200 -0.285 0.000 1.057 138 S HN 0.303 nan 8.310 nan 0.000 0.483 139 F N 3.986 123.962 119.950 0.044 0.000 2.577 139 F HA 0.677 5.205 4.527 0.002 0.000 0.318 139 F C 0.327 176.218 175.800 0.151 0.000 1.065 139 F CA -1.298 56.737 58.000 0.057 0.000 0.929 139 F CB 1.711 40.550 39.000 -0.270 0.000 1.237 139 F HN 0.577 nan 8.300 nan 0.000 0.468 140 I N -0.892 119.959 120.570 0.468 0.000 3.445 140 I HA 0.612 4.784 4.170 0.002 0.000 0.303 140 I C -0.452 175.874 176.117 0.348 0.000 1.129 140 I CA -1.159 60.316 61.300 0.293 0.000 0.989 140 I CB 1.482 39.551 38.000 0.115 0.000 1.314 140 I HN 0.303 nan 8.210 nan 0.000 0.488 141 N N 1.555 120.393 118.700 0.230 0.000 2.225 141 N HA 0.097 4.839 4.740 0.002 0.000 0.257 141 N C 0.962 176.647 175.510 0.292 0.000 1.252 141 N CA 1.822 54.998 53.050 0.210 0.000 0.833 141 N CB 0.208 38.779 38.487 0.140 0.000 1.068 141 N HN 1.058 nan 8.380 nan 0.000 0.468 142 G N 0.172 109.107 108.800 0.225 0.000 2.176 142 G HA2 -0.299 3.663 3.960 0.002 0.000 0.253 142 G HA3 -0.299 3.663 3.960 0.002 0.000 0.253 142 G C 0.849 175.783 174.900 0.057 0.000 0.979 142 G CA 0.635 45.858 45.100 0.205 0.000 0.641 142 G HN 0.843 nan 8.290 nan 0.000 0.530 143 A N -0.548 122.251 122.820 -0.035 0.000 2.206 143 A HA 0.406 4.727 4.320 0.002 0.000 0.211 143 A C 1.632 179.061 177.584 -0.258 0.000 1.158 143 A CA 1.118 52.901 52.037 -0.424 0.000 0.761 143 A CB -0.381 18.280 19.000 -0.565 0.000 0.801 143 A HN 1.042 nan 8.150 nan 0.000 0.473 144 C N -0.112 119.153 119.300 -0.059 0.000 2.563 144 C HA 0.397 4.859 4.460 0.002 0.000 0.411 144 C C 1.923 176.869 174.990 -0.073 0.000 1.386 144 C CA 1.109 60.108 59.018 -0.033 0.000 1.703 144 C CB -0.696 27.067 27.740 0.038 0.000 2.596 144 C HN 1.207 nan 8.230 nan 0.000 0.605 145 G N 3.155 111.913 108.800 -0.069 0.000 2.195 145 G HA2 -0.220 3.742 3.960 0.002 0.000 0.246 145 G HA3 -0.220 3.742 3.960 0.002 0.000 0.246 145 G C 0.278 175.202 174.900 0.041 0.000 0.984 145 G CA 0.237 45.311 45.100 -0.042 0.000 0.633 145 G HN 0.780 nan 8.290 nan 0.000 0.525 146 S N 3.100 118.825 115.700 0.041 0.000 2.549 146 S HA 0.453 4.925 4.470 0.002 0.000 0.286 146 S C -1.770 173.009 174.600 0.298 0.000 1.314 146 S CA 0.084 58.347 58.200 0.106 0.000 1.062 146 S CB 1.364 64.568 63.200 0.006 0.000 0.865 146 S HN 0.457 nan 8.310 nan 0.000 0.498 147 P HA 0.387 nan 4.420 nan 0.000 0.292 147 P C -0.472 177.207 177.300 0.631 0.000 1.283 147 P CA -0.516 62.928 63.100 0.574 0.000 0.835 147 P CB 1.032 33.056 31.700 0.541 0.000 1.017 148 G N 2.276 111.552 108.800 0.793 0.000 2.388 148 G HA2 0.677 4.639 3.960 0.002 0.000 0.330 148 G HA3 0.677 4.639 3.960 0.002 0.000 0.330 148 G C -1.467 173.881 174.900 0.745 0.000 1.142 148 G CA -0.609 44.920 45.100 0.715 0.000 0.908 148 G HN 0.597 nan 8.290 nan 0.000 0.473 149 Y N -0.562 119.971 120.300 0.389 0.000 2.705 149 Y HA 0.694 5.245 4.550 0.002 0.000 0.332 149 Y C -0.934 175.035 175.900 0.115 0.000 1.221 149 Y CA -1.651 56.550 58.100 0.168 0.000 1.059 149 Y CB 1.403 39.825 38.460 -0.064 0.000 1.298 149 Y HN 0.405 nan 8.280 nan 0.000 0.459 150 N N 0.761 119.545 118.700 0.139 0.000 2.284 150 N HA 0.539 5.281 4.740 0.002 0.000 0.289 150 N C -1.780 173.799 175.510 0.115 0.000 1.179 150 N CA -0.679 52.417 53.050 0.077 0.000 0.774 150 N CB 2.842 41.356 38.487 0.045 0.000 1.548 150 N HN 0.697 nan 8.380 nan 0.000 0.473 151 L N 1.275 122.565 121.223 0.112 0.000 2.307 151 L HA 0.575 4.916 4.340 0.002 0.000 0.282 151 L C 0.164 177.046 176.870 0.021 0.000 1.051 151 L CA -0.301 54.573 54.840 0.057 0.000 0.804 151 L CB 0.967 43.087 42.059 0.102 0.000 1.197 151 L HN 0.291 nan 8.230 nan 0.000 0.431 152 K N 2.526 122.920 120.400 -0.011 0.000 2.592 152 K HA 0.090 4.412 4.320 0.002 0.000 0.259 152 K C -0.636 175.946 176.600 -0.031 0.000 0.937 152 K CA -0.557 55.723 56.287 -0.011 0.000 0.874 152 K CB 1.634 34.129 32.500 -0.009 0.000 1.339 152 K HN 0.772 nan 8.250 nan 0.000 0.425 153 N N 1.485 120.171 118.700 -0.023 0.000 2.818 153 N HA -0.207 4.534 4.740 0.002 0.000 0.250 153 N C 0.401 175.881 175.510 -0.051 0.000 1.108 153 N CA 0.743 53.774 53.050 -0.033 0.000 0.745 153 N CB -0.594 37.872 38.487 -0.035 0.000 1.104 153 N HN 1.056 nan 8.380 nan 0.000 0.557 154 G N 0.268 109.037 108.800 -0.052 0.000 2.225 154 G HA2 -0.329 3.632 3.960 0.002 0.000 0.267 154 G HA3 -0.329 3.632 3.960 0.002 0.000 0.267 154 G C -0.319 174.494 174.900 -0.145 0.000 1.024 154 G CA 1.279 46.329 45.100 -0.084 0.000 0.784 154 G HN 0.967 nan 8.290 nan 0.000 0.507 155 E N -1.254 118.862 120.200 -0.140 0.000 2.383 155 E HA 0.621 4.973 4.350 0.002 0.000 0.275 155 E C -0.695 175.792 176.600 -0.188 0.000 0.918 155 E CA -1.158 55.134 56.400 -0.179 0.000 0.764 155 E CB 2.059 31.669 29.700 -0.149 0.000 1.252 155 E HN 0.260 nan 8.360 nan 0.000 0.449 156 V N 2.352 122.112 119.914 -0.256 0.000 2.432 156 V HA 0.186 4.307 4.120 0.002 0.000 0.271 156 V C -0.184 175.667 176.094 -0.405 0.000 1.046 156 V CA -0.366 61.714 62.300 -0.367 0.000 0.945 156 V CB 0.779 32.215 31.823 -0.645 0.000 0.992 156 V HN 0.651 nan 8.190 nan 0.000 0.471 157 E N 4.480 124.507 120.200 -0.289 0.000 2.130 157 E HA 0.384 4.735 4.350 0.002 0.000 0.284 157 E C -1.250 175.225 176.600 -0.208 0.000 1.018 157 E CA -0.326 55.955 56.400 -0.198 0.000 0.817 157 E CB 1.038 30.711 29.700 -0.045 0.000 1.078 157 E HN 0.494 nan 8.360 nan 0.000 0.396 158 F N 2.324 122.237 119.950 -0.060 0.000 2.405 158 F HA 0.101 4.629 4.527 0.002 0.000 0.355 158 F C 1.147 177.114 175.800 0.278 0.000 1.121 158 F CA -0.558 57.438 58.000 -0.006 0.000 1.112 158 F CB 1.269 39.945 39.000 -0.539 0.000 1.126 158 F HN 0.308 nan 8.300 nan 0.000 0.481 159 V N 1.168 121.463 119.914 0.635 0.000 3.426 159 V HA 0.380 4.501 4.120 0.002 0.000 0.279 159 V C -0.720 175.687 176.094 0.521 0.000 1.544 159 V CA -0.119 62.470 62.300 0.483 0.000 1.017 159 V CB -0.460 31.472 31.823 0.183 0.000 0.821 159 V HN 0.624 nan 8.190 nan 0.000 0.432 163 Q N 3.354 122.705 119.800 -0.748 0.000 2.586 163 Q HA 0.300 4.641 4.340 0.002 0.000 0.243 163 Q C 0.331 176.102 176.000 -0.382 0.000 0.846 163 Q CA 0.869 56.443 55.803 -0.381 0.000 0.959 163 Q CB 1.790 30.413 28.738 -0.191 0.000 1.227 163 Q HN 0.641 nan 8.270 nan 0.000 0.611 164 I N -2.368 117.935 120.570 -0.446 0.000 3.093 164 I HA 0.512 4.683 4.170 0.002 0.000 0.308 164 I C -1.319 174.868 176.117 0.116 0.000 1.303 164 I CA -1.108 60.093 61.300 -0.164 0.000 0.975 164 I CB 2.784 40.720 38.000 -0.106 0.000 1.286 164 I HN -0.148 nan 8.210 nan 0.000 0.459 165 E N 3.073 123.389 120.200 0.194 0.000 2.158 165 E HA 0.477 4.828 4.350 0.002 0.000 0.271 165 E C -1.480 175.176 176.600 0.094 0.000 0.911 165 E CA -0.732 55.852 56.400 0.307 0.000 0.767 165 E CB 1.634 31.581 29.700 0.412 0.000 1.120 165 E HN 0.548 nan 8.360 nan 0.000 0.405 166 L N 3.285 124.516 121.223 0.013 0.000 2.479 166 L HA 0.314 4.656 4.340 0.002 0.000 0.248 166 L C 1.726 178.584 176.870 -0.020 0.000 1.205 166 L CA 0.844 55.652 54.840 -0.053 0.000 0.817 166 L CB 0.597 42.572 42.059 -0.139 0.000 1.162 166 L HN 0.894 nan 8.230 nan 0.000 0.486 167 G N -0.738 108.053 108.800 -0.015 0.000 2.422 167 G HA2 -0.229 3.732 3.960 0.002 0.000 0.218 167 G HA3 -0.229 3.732 3.960 0.002 0.000 0.218 167 G C 1.382 176.275 174.900 -0.011 0.000 1.146 167 G CA 1.047 46.146 45.100 -0.001 0.000 0.769 167 G HN 0.713 nan 8.290 nan 0.000 0.547 168 S N -0.353 115.332 115.700 -0.026 0.000 2.469 168 S HA 0.266 4.737 4.470 0.002 0.000 0.238 168 S C 1.997 176.558 174.600 -0.064 0.000 0.998 168 S CA 1.194 59.371 58.200 -0.039 0.000 0.957 168 S CB -0.264 62.910 63.200 -0.042 0.000 0.764 168 S HN 1.616 nan 8.310 nan 0.000 0.514 169 G N -0.001 108.751 108.800 -0.080 0.000 2.194 169 G HA2 -0.225 3.737 3.960 0.002 0.000 0.236 169 G HA3 -0.225 3.737 3.960 0.002 0.000 0.236 169 G C 0.203 174.896 174.900 -0.345 0.000 0.987 169 G CA 0.076 45.093 45.100 -0.138 0.000 0.635 169 G HN 0.641 nan 8.290 nan 0.000 0.520 170 S N 0.153 115.701 115.700 -0.253 0.000 2.603 170 S HA 0.598 5.070 4.470 0.002 0.000 0.268 170 S C 0.019 174.494 174.600 -0.207 0.000 1.317 170 S CA -0.160 57.872 58.200 -0.281 0.000 1.012 170 S CB 0.578 63.704 63.200 -0.124 0.000 0.926 170 S HN 0.512 nan 8.310 nan 0.000 0.539 171 H N -0.676 118.498 119.070 0.175 0.000 2.529 171 H HA 0.704 5.261 4.556 0.002 0.000 0.348 171 H C -0.892 174.649 175.328 0.354 0.000 1.152 171 H CA -0.936 55.332 56.048 0.367 0.000 1.202 171 H CB 1.373 31.462 29.762 0.546 0.000 1.562 171 H HN 0.240 nan 8.280 nan 0.000 0.515 172 V N 1.400 121.616 119.914 0.504 0.000 2.841 172 V HA 0.650 4.772 4.120 0.002 0.000 0.310 172 V C 0.220 176.487 176.094 0.288 0.000 1.090 172 V CA -0.660 61.866 62.300 0.376 0.000 0.930 172 V CB 1.947 33.838 31.823 0.113 0.000 1.014 172 V HN 0.990 nan 8.190 nan 0.000 0.425 173 G N 1.757 110.670 108.800 0.188 0.000 3.176 173 G HA2 0.881 4.842 3.960 0.002 0.000 0.272 173 G HA3 0.881 4.842 3.960 0.002 0.000 0.272 173 G C -0.651 174.159 174.900 -0.150 0.000 1.349 173 G CA -0.006 44.843 45.100 -0.417 0.000 0.953 173 G HN 1.041 nan 8.290 nan 0.000 0.559 174 S N -1.595 113.901 115.700 -0.341 0.000 2.732 174 S HA 0.760 5.231 4.470 0.002 0.000 0.293 174 S C 0.075 174.499 174.600 -0.294 0.000 1.159 174 S CA 0.137 58.170 58.200 -0.279 0.000 0.847 174 S CB 1.205 64.210 63.200 -0.325 0.000 1.169 174 S HN 1.629 nan 8.310 nan 0.000 0.501 175 S N -0.280 115.185 115.700 -0.391 0.000 2.614 175 S HA 0.412 4.884 4.470 0.002 0.000 0.265 175 S C 0.267 174.696 174.600 -0.285 0.000 1.303 175 S CA -0.621 57.457 58.200 -0.204 0.000 1.000 175 S CB -0.459 62.601 63.200 -0.234 0.000 0.935 175 S HN 0.569 nan 8.310 nan 0.000 0.551 176 F N 0.557 120.440 119.950 -0.111 0.000 2.699 176 F HA 0.048 4.576 4.527 0.002 0.000 0.298 176 F C 1.767 177.356 175.800 -0.353 0.000 1.154 176 F CA 0.553 58.387 58.000 -0.277 0.000 1.457 176 F CB -0.145 38.607 39.000 -0.414 0.000 1.106 176 F HN 0.602 nan 8.300 nan 0.000 0.585 177 D N -0.552 119.740 120.400 -0.181 0.000 2.349 177 D HA 0.079 4.721 4.640 0.002 0.000 0.224 177 D C 1.940 178.150 176.300 -0.149 0.000 1.029 177 D CA 1.065 54.955 54.000 -0.183 0.000 0.879 177 D CB 0.138 40.845 40.800 -0.155 0.000 0.906 177 D HN 0.386 nan 8.370 nan 0.000 0.528 178 G N 0.538 109.226 108.800 -0.186 0.000 2.159 178 G HA2 -0.244 3.718 3.960 0.002 0.000 0.227 178 G HA3 -0.244 3.718 3.960 0.002 0.000 0.227 178 G C 0.314 175.085 174.900 -0.214 0.000 0.986 178 G CA 0.122 45.114 45.100 -0.181 0.000 0.651 178 G HN 0.282 nan 8.290 nan 0.000 0.523 182 G N 0.684 109.331 108.800 -0.256 0.000 2.189 182 G HA2 -0.014 3.947 3.960 0.002 0.000 0.267 182 G HA3 -0.014 3.947 3.960 0.002 0.000 0.267 182 G C 1.191 175.853 174.900 -0.397 0.000 0.975 182 G CA 1.237 46.187 45.100 -0.249 0.000 0.644 182 G HN 2.285 nan 8.290 nan 0.000 0.537 183 G N -1.550 107.075 108.800 -0.291 0.000 2.155 183 G HA2 -0.201 3.760 3.960 0.002 0.000 0.257 183 G HA3 -0.201 3.760 3.960 0.002 0.000 0.257 183 G C 0.432 175.188 174.900 -0.241 0.000 0.983 183 G CA 0.551 45.488 45.100 -0.272 0.000 0.676 183 G HN 1.241 nan 8.290 nan 0.000 0.528 184 F N 1.325 121.261 119.950 -0.022 0.000 2.490 184 F HA 0.417 4.946 4.527 0.003 0.000 0.336 184 F C 1.282 177.068 175.800 -0.024 0.000 1.178 184 F CA 0.128 58.129 58.000 0.002 0.000 1.301 184 F CB 0.515 39.540 39.000 0.042 0.000 1.175 184 F HN 0.196 nan 8.300 nan 0.000 0.593 185 E N 0.603 120.921 120.200 0.198 0.000 2.202 185 E HA 0.185 4.536 4.350 0.002 0.000 0.272 185 E C -0.947 175.704 176.600 0.085 0.000 0.951 185 E CA -0.768 55.690 56.400 0.097 0.000 0.813 185 E CB 1.139 30.888 29.700 0.082 0.000 1.151 185 E HN 0.429 nan 8.360 nan 0.000 0.398 186 D N 2.110 122.542 120.400 0.054 0.000 2.994 186 D HA 0.027 4.668 4.640 0.002 0.000 0.240 186 D C -0.237 176.148 176.300 0.142 0.000 1.195 186 D CA -0.194 53.835 54.000 0.048 0.000 0.957 186 D CB 0.113 40.917 40.800 0.007 0.000 1.105 186 D HN 0.124 nan 8.370 nan 0.000 0.477 187 Q N 0.507 120.362 119.800 0.093 0.000 2.399 187 Q HA 0.321 4.662 4.340 0.002 0.000 0.276 187 Q C -1.927 174.089 176.000 0.028 0.000 1.098 187 Q CA -1.753 54.096 55.803 0.075 0.000 0.827 187 Q CB 2.243 31.028 28.738 0.078 0.000 1.386 187 Q HN 0.054 nan 8.270 nan 0.000 0.443 188 P HA -0.051 nan 4.420 nan 0.000 0.245 188 P C -0.197 177.112 177.300 0.015 0.000 1.212 188 P CA 0.365 63.467 63.100 0.003 0.000 0.774 188 P CB 0.331 32.030 31.700 -0.003 0.000 0.999 189 N N 0.446 119.162 118.700 0.026 0.000 2.381 189 N HA 0.072 4.814 4.740 0.002 0.000 0.254 189 N C -0.140 175.395 175.510 0.042 0.000 1.264 189 N CA -0.739 52.330 53.050 0.032 0.000 0.942 189 N CB 0.651 39.159 38.487 0.035 0.000 1.190 189 N HN -0.190 nan 8.380 nan 0.000 0.495 190 L N 0.759 122.007 121.223 0.041 0.000 2.455 190 L HA 0.090 4.431 4.340 0.002 0.000 0.272 190 L C 0.373 177.290 176.870 0.078 0.000 1.174 190 L CA 0.812 55.681 54.840 0.049 0.000 0.869 190 L CB -0.072 42.011 42.059 0.040 0.000 1.130 190 L HN 0.651 nan 8.230 nan 0.000 0.474 191 Q N 2.246 122.106 119.800 0.100 0.000 2.372 191 Q HA 0.619 4.961 4.340 0.002 0.000 0.273 191 Q C -1.345 174.765 176.000 0.182 0.000 1.078 191 Q CA -0.691 55.224 55.803 0.186 0.000 0.806 191 Q CB 3.150 32.074 28.738 0.309 0.000 1.332 191 Q HN 0.319 nan 8.270 nan 0.000 0.435 192 V N 2.581 122.636 119.914 0.236 0.000 2.487 192 V HA 0.208 4.330 4.120 0.002 0.000 0.298 192 V C -0.071 176.200 176.094 0.296 0.000 1.028 192 V CA -0.791 61.621 62.300 0.187 0.000 0.860 192 V CB 1.640 33.529 31.823 0.111 0.000 0.991 192 V HN 0.754 nan 8.190 nan 0.000 0.427 193 E N 3.298 123.663 120.200 0.274 0.000 2.366 193 E HA 0.264 4.615 4.350 0.002 0.000 0.266 193 E C -0.214 176.514 176.600 0.213 0.000 1.051 193 E CA -0.388 56.241 56.400 0.382 0.000 0.884 193 E CB 1.087 30.944 29.700 0.261 0.000 1.006 193 E HN 0.459 nan 8.360 nan 0.000 0.417 194 S N 1.009 116.828 115.700 0.198 0.000 2.558 194 S HA 0.172 4.644 4.470 0.002 0.000 0.291 194 S C 0.250 174.896 174.600 0.078 0.000 1.306 194 S CA 0.047 58.314 58.200 0.112 0.000 1.056 194 S CB 0.486 63.748 63.200 0.103 0.000 0.836 194 S HN 0.710 nan 8.310 nan 0.000 0.504 195 A N 3.513 126.355 122.820 0.037 0.000 2.567 195 A HA 0.015 4.337 4.320 0.002 0.000 0.240 195 A C 0.713 178.286 177.584 -0.019 0.000 1.053 195 A CA -0.097 51.942 52.037 0.002 0.000 0.755 195 A CB -0.247 18.744 19.000 -0.015 0.000 0.978 195 A HN 0.895 nan 8.150 nan 0.000 0.507 196 N N 1.986 120.661 118.700 -0.040 0.000 2.441 196 N HA 0.095 4.837 4.740 0.002 0.000 0.251 196 N C 0.102 175.544 175.510 -0.115 0.000 1.242 196 N CA 0.304 53.308 53.050 -0.076 0.000 0.898 196 N CB 0.339 38.773 38.487 -0.088 0.000 1.100 196 N HN 0.792 nan 8.380 nan 0.000 0.443 200 T N -0.009 114.748 114.554 0.338 0.000 2.684 200 T HA -0.213 4.139 4.350 0.002 0.000 0.267 200 T C 1.815 176.675 174.700 0.267 0.000 1.036 200 T CA 1.989 64.327 62.100 0.396 0.000 1.148 200 T CB 0.085 69.230 68.868 0.463 0.000 0.863 200 T HN 0.487 nan 8.240 nan 0.000 0.436 201 V N 2.435 122.498 119.914 0.249 0.000 2.278 201 V HA -0.278 3.843 4.120 0.002 0.000 0.251 201 V C 2.023 178.292 176.094 0.293 0.000 1.062 201 V CA 2.213 64.687 62.300 0.289 0.000 1.038 201 V CB -0.625 31.325 31.823 0.210 0.000 0.646 201 V HN 0.417 nan 8.190 nan 0.000 0.447 202 N N -0.347 118.483 118.700 0.217 0.000 2.331 202 N HA -0.043 4.698 4.740 0.002 0.000 0.180 202 N C 1.548 177.206 175.510 0.247 0.000 1.019 202 N CA 1.481 54.659 53.050 0.212 0.000 0.881 202 N CB -0.290 38.274 38.487 0.128 0.000 0.972 202 N HN 0.481 nan 8.380 nan 0.000 0.435 203 V N -0.035 120.017 119.914 0.230 0.000 2.453 203 V HA -0.098 4.023 4.120 0.002 0.000 0.247 203 V C 2.262 178.494 176.094 0.230 0.000 1.048 203 V CA 0.879 63.324 62.300 0.241 0.000 1.049 203 V CB -0.365 31.611 31.823 0.256 0.000 0.672 203 V HN 0.049 nan 8.190 nan 0.000 0.457 204 V N 0.549 120.575 119.914 0.186 0.000 2.287 204 V HA -0.293 3.828 4.120 0.002 0.000 0.248 204 V C 2.779 179.053 176.094 0.301 0.000 1.053 204 V CA 2.162 64.529 62.300 0.112 0.000 1.027 204 V CB -1.138 30.723 31.823 0.064 0.000 0.646 204 V HN 0.560 nan 8.190 nan 0.000 0.447 205 A N -0.411 122.687 122.820 0.463 0.000 1.948 205 A HA -0.310 4.011 4.320 0.002 0.000 0.220 205 A C 2.139 179.916 177.584 0.322 0.000 1.177 205 A CA 2.406 54.725 52.037 0.470 0.000 0.636 205 A CB -0.811 18.406 19.000 0.361 0.000 0.815 205 A HN 0.650 nan 8.150 nan 0.000 0.449 206 F N 0.085 120.093 119.950 0.096 0.000 2.259 206 F HA -0.030 4.499 4.527 0.002 0.000 0.298 206 F C 1.765 177.503 175.800 -0.104 0.000 1.088 206 F CA 1.377 59.350 58.000 -0.045 0.000 1.358 206 F CB -0.097 38.867 39.000 -0.060 0.000 1.040 206 F HN 0.133 nan 8.300 nan 0.000 0.505 207 L N -0.949 120.069 121.223 -0.342 0.000 2.072 207 L HA -0.197 4.145 4.340 0.002 0.000 0.205 207 L C 2.320 179.025 176.870 -0.275 0.000 1.079 207 L CA 1.040 55.519 54.840 -0.601 0.000 0.752 207 L CB -0.939 40.750 42.059 -0.616 0.000 0.906 207 L HN 0.128 nan 8.230 nan 0.000 0.436 208 Y N 0.272 120.534 120.300 -0.064 0.000 2.128 208 Y HA -0.305 4.247 4.550 0.002 0.000 0.284 208 Y C 2.679 178.557 175.900 -0.038 0.000 1.154 208 Y CA 1.283 59.389 58.100 0.010 0.000 1.149 208 Y CB -0.926 37.581 38.460 0.078 0.000 0.976 208 Y HN 0.144 nan 8.280 nan 0.000 0.505 209 A N 0.115 122.977 122.820 0.069 0.000 1.873 209 A HA -0.268 4.054 4.320 0.002 0.000 0.218 209 A C 2.521 180.037 177.584 -0.113 0.000 1.193 209 A CA 2.545 54.544 52.037 -0.063 0.000 0.629 209 A CB -1.494 17.408 19.000 -0.163 0.000 0.826 209 A HN 0.456 nan 8.150 nan 0.000 0.447 210 A N -0.121 122.548 122.820 -0.252 0.000 1.884 210 A HA -0.204 4.117 4.320 0.002 0.000 0.219 210 A C 2.136 179.727 177.584 0.011 0.000 1.197 210 A CA 1.919 53.847 52.037 -0.181 0.000 0.637 210 A CB -0.811 17.974 19.000 -0.360 0.000 0.827 210 A HN 0.554 nan 8.150 nan 0.000 0.450 211 I N -0.483 120.136 120.570 0.082 0.000 2.286 211 I HA -0.257 3.914 4.170 0.002 0.000 0.248 211 I C 2.284 178.426 176.117 0.040 0.000 1.115 211 I CA 1.074 62.407 61.300 0.055 0.000 1.392 211 I CB -0.310 37.725 38.000 0.058 0.000 1.065 211 I HN 0.281 nan 8.210 nan 0.000 0.418 212 L N -0.048 121.209 121.223 0.055 0.000 2.201 212 L HA -0.118 4.223 4.340 0.002 0.000 0.212 212 L C 1.277 178.143 176.870 -0.007 0.000 1.105 212 L CA 0.814 55.676 54.840 0.036 0.000 0.775 212 L CB -0.541 41.521 42.059 0.006 0.000 0.913 212 L HN 0.350 nan 8.230 nan 0.000 0.440 213 N N -0.582 118.108 118.700 -0.016 0.000 2.476 213 N HA 0.123 4.864 4.740 0.002 0.000 0.287 213 N C 0.692 176.206 175.510 0.007 0.000 1.262 213 N CA 0.301 53.344 53.050 -0.012 0.000 0.980 213 N CB 0.636 39.114 38.487 -0.015 0.000 1.163 213 N HN -0.038 nan 8.380 nan 0.000 0.592 214 G N -0.247 108.563 108.800 0.018 0.000 3.332 214 G HA2 0.032 3.994 3.960 0.002 0.000 0.242 214 G HA3 0.032 3.994 3.960 0.002 0.000 0.242 214 G C -0.087 174.833 174.900 0.034 0.000 1.276 214 G CA -0.005 45.106 45.100 0.019 0.000 0.988 214 G HN 0.367 nan 8.290 nan 0.000 0.517 215 C N 1.507 120.838 119.300 0.052 0.000 2.225 215 C HA 0.587 5.049 4.460 0.002 0.000 0.328 215 C C 1.306 176.298 174.990 0.004 0.000 1.187 215 C CA -0.174 58.916 59.018 0.120 0.000 1.665 215 C CB -0.332 27.519 27.740 0.184 0.000 2.253 215 C HN 0.409 nan 8.230 nan 0.000 0.497 216 T N 2.232 116.681 114.554 -0.175 0.000 3.041 216 T HA 0.021 4.373 4.350 0.002 0.000 0.276 216 T C 1.489 175.721 174.700 -0.780 0.000 0.948 216 T CA -0.306 61.432 62.100 -0.603 0.000 0.885 216 T CB -0.136 68.524 68.868 -0.347 0.000 1.175 216 T HN 0.907 nan 8.240 nan 0.000 0.529 217 W N 1.893 122.970 121.300 -0.372 0.000 2.421 217 W HA -0.021 4.640 4.660 0.002 0.000 0.270 217 W C 1.320 177.702 176.519 -0.227 0.000 1.233 217 W CA 0.238 57.446 57.345 -0.228 0.000 1.226 217 W CB -1.011 28.414 29.460 -0.059 0.000 1.121 217 W HN 0.507 nan 8.180 nan 0.000 0.579 218 W N 0.657 121.402 121.300 -0.925 0.000 3.139 218 W HA 0.352 5.013 4.660 0.002 0.000 0.260 218 W C 0.354 176.603 176.519 -0.450 0.000 1.312 218 W CA -0.454 56.328 57.345 -0.939 0.000 1.606 218 W CB -0.958 27.566 29.460 -1.559 0.000 1.118 218 W HN -0.278 nan 8.180 nan 0.000 0.675 219 L N 3.945 124.554 121.223 -1.025 0.000 2.270 219 L HA 0.298 4.640 4.340 0.002 0.000 0.286 219 L C 0.156 176.742 176.870 -0.473 0.000 1.059 219 L CA 0.149 54.402 54.840 -0.979 0.000 0.839 219 L CB 0.626 41.805 42.059 -1.467 0.000 1.221 219 L HN -0.205 nan 8.230 nan 0.000 0.431 220 K N 2.957 123.182 120.400 -0.293 0.000 2.520 220 K HA 0.444 4.765 4.320 0.002 0.000 0.256 220 K C 0.862 177.316 176.600 -0.244 0.000 1.033 220 K CA -0.080 56.067 56.287 -0.233 0.000 1.007 220 K CB 0.679 33.053 32.500 -0.209 0.000 1.330 220 K HN 0.579 nan 8.250 nan 0.000 0.507 221 G N -0.456 108.207 108.800 -0.227 0.000 2.850 221 G HA2 -0.048 3.914 3.960 0.002 0.000 0.211 221 G HA3 -0.048 3.914 3.960 0.002 0.000 0.211 221 G C 0.289 175.058 174.900 -0.218 0.000 1.124 221 G CA -0.021 44.962 45.100 -0.195 0.000 0.769 221 G HN 0.574 nan 8.290 nan 0.000 0.535 222 E N 1.215 121.223 120.200 -0.320 0.000 2.384 222 E HA 0.228 4.579 4.350 0.002 0.000 0.266 222 E C -0.204 176.185 176.600 -0.352 0.000 1.012 222 E CA -0.037 56.139 56.400 -0.373 0.000 0.901 222 E CB 0.444 29.821 29.700 -0.538 0.000 0.967 222 E HN 0.110 nan 8.360 nan 0.000 0.435 223 K N 3.116 123.372 120.400 -0.239 0.000 2.098 223 K HA 0.402 4.723 4.320 0.002 0.000 0.258 223 K C -0.863 175.612 176.600 -0.208 0.000 0.973 223 K CA -0.975 55.208 56.287 -0.173 0.000 0.898 223 K CB 1.183 33.616 32.500 -0.112 0.000 1.057 223 K HN 0.260 nan 8.250 nan 0.000 0.447 224 L N 2.898 124.054 121.223 -0.111 0.000 2.349 224 L HA 0.422 4.764 4.340 0.002 0.000 0.278 224 L C -1.328 175.547 176.870 0.008 0.000 0.996 224 L CA -0.552 54.239 54.840 -0.080 0.000 0.825 224 L CB 0.697 42.770 42.059 0.023 0.000 1.243 224 L HN 0.376 nan 8.230 nan 0.000 0.412 225 F N 4.483 124.463 119.950 0.049 0.000 2.471 225 F HA 0.177 4.706 4.527 0.002 0.000 0.353 225 F C 1.678 177.442 175.800 -0.060 0.000 1.113 225 F CA -0.437 57.513 58.000 -0.083 0.000 1.262 225 F CB 0.510 39.356 39.000 -0.258 0.000 1.146 225 F HN 0.322 nan 8.300 nan 0.000 0.578 226 V N 2.156 122.175 119.914 0.174 0.000 2.277 226 V HA -0.330 3.792 4.120 0.002 0.000 0.253 226 V C 2.163 178.358 176.094 0.168 0.000 1.067 226 V CA 2.282 64.672 62.300 0.150 0.000 1.047 226 V CB -0.562 31.319 31.823 0.096 0.000 0.649 226 V HN 0.734 nan 8.190 nan 0.000 0.447 227 E N 0.224 120.451 120.200 0.046 0.000 2.058 227 E HA -0.252 4.099 4.350 0.002 0.000 0.194 227 E C 1.949 178.624 176.600 0.125 0.000 0.997 227 E CA 2.176 58.593 56.400 0.028 0.000 0.801 227 E CB -0.789 28.866 29.700 -0.074 0.000 0.746 227 E HN 0.851 nan 8.360 nan 0.000 0.450 228 H N -1.094 118.104 119.070 0.212 0.000 2.502 228 H HA 0.000 4.558 4.556 0.002 0.000 0.283 228 H C 1.863 177.302 175.328 0.184 0.000 1.015 228 H CA 0.752 56.902 56.048 0.169 0.000 1.298 228 H CB -0.143 29.699 29.762 0.133 0.000 1.411 228 H HN 0.171 nan 8.280 nan 0.000 0.556 229 Y N 2.186 122.608 120.300 0.203 0.000 2.145 229 Y HA -0.233 4.319 4.550 0.002 0.000 0.286 229 Y C 1.856 177.931 175.900 0.292 0.000 1.145 229 Y CA 1.289 59.503 58.100 0.191 0.000 1.148 229 Y CB -0.043 38.473 38.460 0.095 0.000 0.981 229 Y HN 0.124 nan 8.280 nan 0.000 0.507 230 N N 0.549 119.372 118.700 0.205 0.000 2.142 230 N HA -0.165 4.577 4.740 0.002 0.000 0.186 230 N C 1.747 177.289 175.510 0.052 0.000 1.023 230 N CA 1.572 54.692 53.050 0.116 0.000 0.852 230 N CB -0.529 38.062 38.487 0.174 0.000 0.998 230 N HN 0.510 nan 8.380 nan 0.000 0.424 231 E N -0.148 120.116 120.200 0.107 0.000 2.086 231 E HA -0.222 4.129 4.350 0.002 0.000 0.200 231 E C 1.691 178.322 176.600 0.051 0.000 1.012 231 E CA 1.353 57.806 56.400 0.089 0.000 0.812 231 E CB -0.167 29.620 29.700 0.144 0.000 0.743 231 E HN 0.473 nan 8.360 nan 0.000 0.453 232 W N 0.652 121.880 121.300 -0.121 0.000 2.379 232 W HA -0.116 4.545 4.660 0.002 0.000 0.307 232 W C 2.198 178.568 176.519 -0.247 0.000 1.200 232 W CA 1.900 59.131 57.345 -0.189 0.000 1.297 232 W CB -0.442 28.867 29.460 -0.252 0.000 1.140 232 W HN 0.051 nan 8.180 nan 0.000 0.507 233 A N 0.055 122.629 122.820 -0.409 0.000 1.933 233 A HA -0.275 4.047 4.320 0.002 0.000 0.218 233 A C 1.990 179.375 177.584 -0.331 0.000 1.175 233 A CA 1.917 53.631 52.037 -0.538 0.000 0.628 233 A CB -1.066 17.769 19.000 -0.275 0.000 0.814 233 A HN 0.576 nan 8.150 nan 0.000 0.444 234 Q N -0.849 118.826 119.800 -0.208 0.000 2.124 234 Q HA -0.103 4.238 4.340 0.002 0.000 0.202 234 Q C 1.919 177.818 176.000 -0.168 0.000 0.977 234 Q CA 1.474 57.201 55.803 -0.127 0.000 0.850 234 Q CB -0.239 28.460 28.738 -0.064 0.000 0.901 234 Q HN 0.641 nan 8.270 nan 0.000 0.429 235 A N -0.334 122.331 122.820 -0.257 0.000 2.195 235 A HA 0.079 4.400 4.320 0.002 0.000 0.210 235 A C 1.146 178.542 177.584 -0.314 0.000 1.165 235 A CA 0.182 52.075 52.037 -0.241 0.000 0.806 235 A CB 0.208 19.092 19.000 -0.195 0.000 0.847 235 A HN 0.341 nan 8.150 nan 0.000 0.482 236 N N -0.605 117.794 118.700 -0.502 0.000 2.184 236 N HA 0.172 4.913 4.740 0.002 0.000 0.206 236 N C 0.663 176.070 175.510 -0.173 0.000 1.151 236 N CA 0.824 53.604 53.050 -0.449 0.000 0.878 236 N CB 0.957 38.862 38.487 -0.970 0.000 1.014 236 N HN 0.529 nan 8.380 nan 0.000 0.512 237 G N 1.147 109.859 108.800 -0.147 0.000 2.270 237 G HA2 -0.203 3.758 3.960 0.002 0.000 0.224 237 G HA3 -0.203 3.758 3.960 0.002 0.000 0.224 237 G C -0.597 174.199 174.900 -0.173 0.000 1.079 237 G CA -0.451 44.572 45.100 -0.128 0.000 0.807 237 G HN 0.206 nan 8.290 nan 0.000 0.492 238 F N 0.201 120.041 119.950 -0.183 0.000 2.599 238 F HA 0.671 5.199 4.527 0.002 0.000 0.311 238 F C 0.949 176.739 175.800 -0.016 0.000 1.076 238 F CA -0.143 57.821 58.000 -0.060 0.000 0.937 238 F CB 1.976 40.971 39.000 -0.008 0.000 1.282 238 F HN 0.230 nan 8.300 nan 0.000 0.460 239 T N 0.342 115.050 114.554 0.256 0.000 2.899 239 T HA 0.668 5.019 4.350 0.002 0.000 0.295 239 T C 0.412 175.266 174.700 0.258 0.000 1.033 239 T CA -0.700 61.510 62.100 0.183 0.000 1.084 239 T CB 1.274 70.228 68.868 0.144 0.000 0.979 239 T HN 0.796 nan 8.240 nan 0.000 0.532 243 G N 1.361 110.239 108.800 0.131 0.000 4.251 243 G HA2 -0.102 3.860 3.960 0.002 0.000 0.221 243 G HA3 -0.102 3.860 3.960 0.002 0.000 0.221 243 G C 0.570 175.582 174.900 0.187 0.000 0.836 243 G CA 0.167 45.338 45.100 0.119 0.000 1.033 243 G HN 0.363 nan 8.290 nan 0.000 0.759 244 E N 0.274 120.614 120.200 0.234 0.000 2.301 244 E HA -0.342 4.010 4.350 0.002 0.000 0.224 244 E C 1.751 178.557 176.600 0.344 0.000 1.092 244 E CA 1.805 58.379 56.400 0.290 0.000 0.913 244 E CB -0.054 29.735 29.700 0.148 0.000 0.776 244 E HN 0.448 nan 8.360 nan 0.000 0.465 245 D N -0.586 119.922 120.400 0.179 0.000 2.239 245 D HA -0.171 4.471 4.640 0.002 0.000 0.202 245 D C 1.508 177.844 176.300 0.060 0.000 0.993 245 D CA 1.191 55.257 54.000 0.110 0.000 0.874 245 D CB -0.076 40.756 40.800 0.053 0.000 0.922 245 D HN 0.261 nan 8.370 nan 0.000 0.464 246 A N -0.528 122.262 122.820 -0.050 0.000 2.239 246 A HA -0.011 4.310 4.320 0.002 0.000 0.209 246 A C 0.244 177.523 177.584 -0.509 0.000 1.171 246 A CA 0.023 51.865 52.037 -0.325 0.000 0.768 246 A CB -0.532 18.186 19.000 -0.471 0.000 0.790 246 A HN 0.121 nan 8.150 nan 0.000 0.478 247 F N -0.977 118.955 119.950 -0.030 0.000 2.361 247 F HA 0.417 4.945 4.527 0.002 0.000 0.364 247 F C 1.292 177.033 175.800 -0.099 0.000 1.117 247 F CA -0.394 57.549 58.000 -0.095 0.000 1.071 247 F CB 1.718 40.645 39.000 -0.121 0.000 1.188 247 F HN -0.036 nan 8.300 nan 0.000 0.464 248 S N 2.553 118.255 115.700 0.003 0.000 2.539 248 S HA 0.239 4.711 4.470 0.002 0.000 0.221 248 S C 1.932 176.494 174.600 -0.063 0.000 0.987 248 S CA -0.065 58.119 58.200 -0.028 0.000 0.929 248 S CB -0.066 63.103 63.200 -0.052 0.000 0.832 248 S HN 0.671 nan 8.310 nan 0.000 0.492 249 I N 1.990 122.503 120.570 -0.094 0.000 2.493 249 I HA -0.177 3.995 4.170 0.002 0.000 0.254 249 I C 1.667 177.572 176.117 -0.353 0.000 1.160 249 I CA 0.856 62.024 61.300 -0.220 0.000 1.445 249 I CB -0.160 37.637 38.000 -0.338 0.000 1.086 249 I HN 0.372 nan 8.210 nan 0.000 0.433 250 L N -0.171 120.904 121.223 -0.247 0.000 2.275 250 L HA 0.006 4.347 4.340 0.002 0.000 0.215 250 L C 2.366 179.240 176.870 0.007 0.000 1.119 250 L CA 1.680 56.489 54.840 -0.052 0.000 0.790 250 L CB -1.737 40.350 42.059 0.047 0.000 0.919 250 L HN 0.031 nan 8.230 nan 0.000 0.443 251 A N -0.095 122.712 122.820 -0.021 0.000 1.984 251 A HA 0.430 4.751 4.320 0.002 0.000 0.214 251 A C 2.486 180.061 177.584 -0.014 0.000 1.173 251 A CA 0.873 52.902 52.037 -0.014 0.000 0.673 251 A CB -0.678 18.305 19.000 -0.028 0.000 0.830 251 A HN 0.433 nan 8.150 nan 0.000 0.453 252 A N -0.539 122.268 122.820 -0.021 0.000 1.930 252 A HA -0.015 4.307 4.320 0.002 0.000 0.217 252 A C 1.751 179.370 177.584 0.058 0.000 1.175 252 A CA 1.885 53.921 52.037 -0.001 0.000 0.627 252 A CB -0.166 18.846 19.000 0.020 0.000 0.815 252 A HN 0.274 nan 8.150 nan 0.000 0.443 253 K N -0.463 119.989 120.400 0.088 0.000 2.726 253 K HA 0.269 4.591 4.320 0.002 0.000 0.209 253 K C 0.736 177.378 176.600 0.071 0.000 1.082 253 K CA 0.475 56.812 56.287 0.083 0.000 1.081 253 K CB -0.285 32.277 32.500 0.104 0.000 0.830 253 K HN 0.372 nan 8.250 nan 0.000 0.470 254 T N -0.019 114.568 114.554 0.054 0.000 1.627 254 T HA -0.395 3.957 4.350 0.002 0.000 0.096 254 T C 1.567 176.295 174.700 0.047 0.000 1.906 254 T CA 2.291 64.418 62.100 0.044 0.000 0.809 254 T CB -1.341 67.537 68.868 0.016 0.000 0.797 254 T HN 0.564 nan 8.240 nan 0.000 0.387 255 G N 0.871 109.679 108.800 0.014 0.000 3.366 255 G HA2 -0.398 3.564 3.960 0.002 0.000 0.399 255 G HA3 -0.398 3.564 3.960 0.002 0.000 0.399 255 G C 0.580 175.476 174.900 -0.007 0.000 2.151 255 G CA 1.746 46.840 45.100 -0.010 0.000 2.443 255 G HN 1.351 nan 8.290 nan 0.000 0.925 256 V N 2.432 122.356 119.914 0.017 0.000 2.405 256 V HA 0.418 4.540 4.120 0.002 0.000 0.264 256 V C 1.303 177.451 176.094 0.091 0.000 1.048 256 V CA -0.670 61.637 62.300 0.013 0.000 0.966 256 V CB -0.165 31.643 31.823 -0.025 0.000 1.015 256 V HN 0.896 nan 8.190 nan 0.000 0.477 257 C N 3.703 123.021 119.300 0.030 0.000 2.443 257 C HA 0.603 5.065 4.460 0.002 0.000 0.369 257 C C 1.828 176.807 174.990 -0.018 0.000 1.241 257 C CA -0.586 58.454 59.018 0.037 0.000 2.413 257 C CB 0.753 28.504 27.740 0.017 0.000 2.451 257 C HN 0.619 nan 8.230 nan 0.000 0.595 258 V N 1.417 121.301 119.914 -0.051 0.000 2.317 258 V HA -0.229 3.893 4.120 0.002 0.000 0.251 258 V C 2.697 178.686 176.094 -0.175 0.000 1.065 258 V CA 2.668 64.851 62.300 -0.195 0.000 1.049 258 V CB -1.020 30.654 31.823 -0.249 0.000 0.651 258 V HN 1.018 nan 8.190 nan 0.000 0.450 259 E N -0.647 119.501 120.200 -0.086 0.000 2.265 259 E HA -0.186 4.165 4.350 0.002 0.000 0.196 259 E C 2.379 178.936 176.600 -0.071 0.000 0.996 259 E CA 0.863 57.232 56.400 -0.051 0.000 0.832 259 E CB -0.061 29.671 29.700 0.054 0.000 0.756 259 E HN 0.523 nan 8.360 nan 0.000 0.491 260 R N -0.567 119.879 120.500 -0.089 0.000 2.161 260 R HA 0.024 4.366 4.340 0.002 0.000 0.213 260 R C 1.772 178.036 176.300 -0.060 0.000 1.055 260 R CA 0.260 56.310 56.100 -0.084 0.000 0.996 260 R CB 0.110 30.338 30.300 -0.120 0.000 0.901 260 R HN 0.108 nan 8.270 nan 0.000 0.456 261 L N 0.669 121.809 121.223 -0.138 0.000 2.027 261 L HA -0.098 4.244 4.340 0.002 0.000 0.206 261 L C 2.149 178.902 176.870 -0.196 0.000 1.074 261 L CA 1.643 56.385 54.840 -0.164 0.000 0.745 261 L CB -1.034 40.827 42.059 -0.330 0.000 0.898 261 L HN 0.244 nan 8.230 nan 0.000 0.433 262 L N -1.144 119.919 121.223 -0.268 0.000 2.129 262 L HA -0.294 4.047 4.340 0.002 0.000 0.212 262 L C 2.691 179.433 176.870 -0.214 0.000 1.087 262 L CA 1.274 55.880 54.840 -0.390 0.000 0.757 262 L CB -0.820 40.962 42.059 -0.463 0.000 0.896 262 L HN 0.425 nan 8.230 nan 0.000 0.434 263 H N 0.518 119.470 119.070 -0.198 0.000 2.293 263 H HA -0.165 4.393 4.556 0.002 0.000 0.300 263 H C 2.178 177.393 175.328 -0.187 0.000 1.082 263 H CA 1.751 57.688 56.048 -0.185 0.000 1.308 263 H CB 0.277 29.950 29.762 -0.149 0.000 1.375 263 H HN 0.319 nan 8.280 nan 0.000 0.495 264 A N 1.134 123.949 122.820 -0.007 0.000 1.940 264 A HA -0.146 4.175 4.320 0.002 0.000 0.219 264 A C 2.767 180.257 177.584 -0.158 0.000 1.176 264 A CA 1.600 53.638 52.037 0.003 0.000 0.631 264 A CB -0.802 18.286 19.000 0.147 0.000 0.814 264 A HN 0.469 nan 8.150 nan 0.000 0.446 265 I N -1.018 119.423 120.570 -0.215 0.000 2.202 265 I HA -0.291 3.881 4.170 0.002 0.000 0.242 265 I C 2.790 178.697 176.117 -0.349 0.000 1.091 265 I CA 1.747 62.922 61.300 -0.209 0.000 1.368 265 I CB -0.406 37.487 38.000 -0.177 0.000 1.058 265 I HN 0.540 nan 8.210 nan 0.000 0.410 266 Q N 0.839 120.246 119.800 -0.655 0.000 2.045 266 Q HA -0.225 4.116 4.340 0.002 0.000 0.206 266 Q C 2.274 178.001 176.000 -0.456 0.000 0.991 266 Q CA 2.542 57.744 55.803 -1.001 0.000 0.851 266 Q CB -0.037 28.010 28.738 -1.151 0.000 0.911 266 Q HN 0.337 nan 8.270 nan 0.000 0.418 267 V N 0.663 120.354 119.914 -0.373 0.000 2.548 267 V HA -0.211 3.911 4.120 0.002 0.000 0.249 267 V C 2.170 178.260 176.094 -0.008 0.000 1.055 267 V CA 1.322 63.522 62.300 -0.168 0.000 1.065 267 V CB -0.331 31.415 31.823 -0.130 0.000 0.681 267 V HN 0.390 nan 8.190 nan 0.000 0.462 268 L N 0.018 121.242 121.223 0.003 0.000 2.418 268 L HA -0.016 4.326 4.340 0.002 0.000 0.218 268 L C 2.233 179.278 176.870 0.292 0.000 1.125 268 L CA 0.870 55.805 54.840 0.159 0.000 0.835 268 L CB -0.596 41.494 42.059 0.052 0.000 0.953 268 L HN 0.386 nan 8.230 nan 0.000 0.454 269 N N 1.213 120.039 118.700 0.209 0.000 2.205 269 N HA -0.216 4.525 4.740 0.002 0.000 0.186 269 N C 1.205 176.862 175.510 0.245 0.000 1.015 269 N CA 1.337 54.563 53.050 0.294 0.000 0.862 269 N CB -0.037 38.688 38.487 0.397 0.000 0.986 269 N HN 0.435 nan 8.380 nan 0.000 0.429 270 N N -0.791 118.032 118.700 0.205 0.000 2.313 270 N HA 0.180 4.921 4.740 0.002 0.000 0.207 270 N C 0.218 175.827 175.510 0.165 0.000 1.141 270 N CA 0.393 53.541 53.050 0.164 0.000 0.830 270 N CB 0.617 39.186 38.487 0.136 0.000 1.008 270 N HN 0.230 nan 8.380 nan 0.000 0.481 271 G N 0.404 109.338 108.800 0.225 0.000 2.362 271 G HA2 -0.061 3.901 3.960 0.002 0.000 0.656 271 G HA3 -0.061 3.901 3.960 0.002 0.000 0.656 271 G C -0.844 174.388 174.900 0.553 0.000 1.376 271 G CA -0.823 44.419 45.100 0.236 0.000 0.971 271 G HN 0.032 nan 8.290 nan 0.000 0.636 272 F N 1.311 121.365 119.950 0.173 0.000 2.678 272 F HA 0.380 4.908 4.527 0.002 0.000 0.305 272 F C 2.104 177.986 175.800 0.136 0.000 1.090 272 F CA 0.147 58.304 58.000 0.261 0.000 1.272 272 F CB 0.240 39.411 39.000 0.285 0.000 1.060 272 F HN 1.747 nan 8.300 nan 0.000 0.576 273 G N 0.970 109.929 108.800 0.265 0.000 2.390 273 G HA2 -0.043 3.918 3.960 0.002 0.000 0.299 273 G HA3 -0.043 3.918 3.960 0.002 0.000 0.299 273 G C 1.402 176.342 174.900 0.067 0.000 1.002 273 G CA 0.588 45.763 45.100 0.125 0.000 0.979 273 G HN 1.115 nan 8.290 nan 0.000 0.513 274 G N -1.492 107.369 108.800 0.101 0.000 2.253 274 G HA2 -0.293 3.668 3.960 0.002 0.000 0.251 274 G HA3 -0.293 3.668 3.960 0.002 0.000 0.251 274 G C 0.736 175.659 174.900 0.037 0.000 0.998 274 G CA 1.140 46.270 45.100 0.051 0.000 0.621 274 G HN 0.939 nan 8.290 nan 0.000 0.524 275 K N 0.635 121.031 120.400 -0.008 0.000 2.132 275 K HA 0.506 4.828 4.320 0.002 0.000 0.240 275 K C 0.697 177.424 176.600 0.213 0.000 1.036 275 K CA 0.167 56.387 56.287 -0.112 0.000 0.888 275 K CB 0.227 32.308 32.500 -0.698 0.000 1.071 275 K HN 0.549 nan 8.250 nan 0.000 0.502 276 Q N 0.224 120.170 119.800 0.242 0.000 2.552 276 Q HA 0.574 4.915 4.340 0.002 0.000 0.289 276 Q C -0.822 175.497 176.000 0.533 0.000 1.097 276 Q CA -0.927 55.148 55.803 0.452 0.000 0.812 276 Q CB 1.892 30.802 28.738 0.287 0.000 1.460 276 Q HN 0.391 nan 8.270 nan 0.000 0.452 277 I N 1.865 122.751 120.570 0.527 0.000 2.503 277 I HA 0.117 4.288 4.170 0.002 0.000 0.282 277 I C -0.822 175.546 176.117 0.418 0.000 1.059 277 I CA -0.667 60.859 61.300 0.378 0.000 1.081 277 I CB 1.593 39.683 38.000 0.150 0.000 1.210 277 I HN 0.491 nan 8.210 nan 0.000 0.450 278 L N 6.206 127.592 121.223 0.271 0.000 3.843 278 L HA -0.255 4.086 4.340 0.002 0.000 0.411 278 L C 1.336 178.362 176.870 0.260 0.000 1.205 278 L CA 1.633 56.636 54.840 0.271 0.000 0.945 278 L CB -2.189 40.062 42.059 0.320 0.000 1.929 278 L HN 1.086 nan 8.230 nan 0.000 0.934 279 G N -3.515 105.388 108.800 0.172 0.000 2.217 279 G HA2 -0.357 3.605 3.960 0.002 0.000 0.246 279 G HA3 -0.357 3.605 3.960 0.002 0.000 0.246 279 G C 0.171 175.021 174.900 -0.084 0.000 0.990 279 G CA 0.191 45.278 45.100 -0.021 0.000 0.627 279 G HN 0.421 nan 8.290 nan 0.000 0.522 280 Y N 0.491 120.931 120.300 0.234 0.000 2.335 280 Y HA 0.649 5.200 4.550 0.003 0.000 0.323 280 Y C 1.524 177.569 175.900 0.240 0.000 1.224 280 Y CA 0.220 58.439 58.100 0.199 0.000 1.241 280 Y CB 1.967 40.544 38.460 0.195 0.000 1.235 280 Y HN 0.011 nan 8.280 nan 0.000 0.492 281 S N 0.122 115.923 115.700 0.168 0.000 2.554 281 S HA 0.239 4.710 4.470 0.002 0.000 0.226 281 S C -0.479 173.699 174.600 -0.702 0.000 0.980 281 S CA 0.097 58.266 58.200 -0.053 0.000 0.939 281 S CB -0.304 62.868 63.200 -0.047 0.000 0.832 281 S HN 0.697 nan 8.310 nan 0.000 0.486 282 S N -0.227 115.089 115.700 -0.640 0.000 2.636 282 S HA 0.529 5.001 4.470 0.002 0.000 0.268 282 S C -1.014 173.478 174.600 -0.180 0.000 1.159 282 S CA -1.026 56.644 58.200 -0.884 0.000 0.815 282 S CB 0.593 63.544 63.200 -0.414 0.000 1.130 282 S HN 0.174 nan 8.310 nan 0.000 0.471 283 L N 2.036 123.274 121.223 0.025 0.000 2.456 283 L HA 0.402 4.744 4.340 0.002 0.000 0.272 283 L C 0.208 176.959 176.870 -0.199 0.000 1.189 283 L CA -0.153 54.730 54.840 0.071 0.000 0.846 283 L CB 0.141 42.340 42.059 0.233 0.000 1.111 283 L HN 0.676 nan 8.230 nan 0.000 0.475 284 N N 1.875 120.263 118.700 -0.521 0.000 2.410 284 N HA 0.127 4.869 4.740 0.002 0.000 0.287 284 N C -0.978 174.294 175.510 -0.396 0.000 1.044 284 N CA -0.496 52.187 53.050 -0.611 0.000 0.881 284 N CB 1.745 39.520 38.487 -1.186 0.000 1.405 284 N HN 0.605 nan 8.380 nan 0.000 0.490 285 D N 1.830 122.105 120.400 -0.209 0.000 2.559 285 D HA 0.123 4.765 4.640 0.002 0.000 0.234 285 D C 0.098 176.336 176.300 -0.104 0.000 1.226 285 D CA 0.037 53.984 54.000 -0.088 0.000 0.830 285 D CB 0.165 40.916 40.800 -0.082 0.000 1.028 285 D HN 0.548 nan 8.370 nan 0.000 0.492 286 E N -0.545 119.554 120.200 -0.169 0.000 2.452 286 E HA 0.112 4.464 4.350 0.002 0.000 0.197 286 E C -0.398 175.908 176.600 -0.490 0.000 1.022 286 E CA 0.100 56.283 56.400 -0.362 0.000 0.890 286 E CB 0.407 29.782 29.700 -0.543 0.000 0.918 286 E HN 0.220 nan 8.360 nan 0.000 0.496 287 F N 1.446 121.365 119.950 -0.051 0.000 2.402 287 F HA 0.159 4.688 4.527 0.002 0.000 0.355 287 F C 0.801 176.629 175.800 0.047 0.000 1.123 287 F CA -0.995 57.012 58.000 0.012 0.000 1.021 287 F CB 1.277 40.310 39.000 0.054 0.000 1.160 287 F HN -0.200 nan 8.300 nan 0.000 0.451 288 S N 2.903 118.699 115.700 0.160 0.000 2.608 288 S HA 0.280 4.751 4.470 0.002 0.000 0.261 288 S C 1.383 176.073 174.600 0.151 0.000 1.314 288 S CA -0.588 57.687 58.200 0.125 0.000 0.992 288 S CB 0.678 63.916 63.200 0.063 0.000 0.935 288 S HN 0.611 nan 8.310 nan 0.000 0.564 289 I N 1.648 122.271 120.570 0.088 0.000 2.091 289 I HA -0.282 3.889 4.170 0.002 0.000 0.239 289 I C 2.483 178.633 176.117 0.055 0.000 1.061 289 I CA 2.145 63.473 61.300 0.047 0.000 1.317 289 I CB -0.775 37.153 38.000 -0.121 0.000 1.031 289 I HN 0.755 nan 8.210 nan 0.000 0.401 290 N N -0.055 118.665 118.700 0.034 0.000 2.166 290 N HA -0.250 4.491 4.740 0.002 0.000 0.186 290 N C 1.795 177.352 175.510 0.078 0.000 1.019 290 N CA 1.079 54.156 53.050 0.044 0.000 0.856 290 N CB -0.116 38.388 38.487 0.028 0.000 0.993 290 N HN 0.365 nan 8.380 nan 0.000 0.426 291 E N 0.786 121.049 120.200 0.104 0.000 2.051 291 E HA -0.154 4.198 4.350 0.002 0.000 0.192 291 E C 1.816 178.512 176.600 0.161 0.000 0.991 291 E CA 0.984 57.472 56.400 0.147 0.000 0.799 291 E CB 0.114 29.933 29.700 0.198 0.000 0.748 291 E HN 0.077 nan 8.360 nan 0.000 0.449 292 V N 0.759 120.769 119.914 0.160 0.000 2.295 292 V HA -0.243 3.878 4.120 0.002 0.000 0.246 292 V C 2.521 178.648 176.094 0.056 0.000 1.049 292 V CA 1.704 64.062 62.300 0.097 0.000 1.024 292 V CB -0.513 31.375 31.823 0.109 0.000 0.648 292 V HN 0.503 nan 8.190 nan 0.000 0.447 293 V N -1.121 118.852 119.914 0.099 0.000 2.970 293 V HA -0.160 3.961 4.120 0.002 0.000 0.260 293 V C 2.232 178.396 176.094 0.117 0.000 1.100 293 V CA 2.154 64.546 62.300 0.153 0.000 1.122 293 V CB -0.671 31.286 31.823 0.222 0.000 0.721 293 V HN 0.543 nan 8.190 nan 0.000 0.483 294 K N 0.070 120.521 120.400 0.085 0.000 1.985 294 K HA -0.104 4.217 4.320 0.002 0.000 0.210 294 K C 1.458 178.081 176.600 0.039 0.000 1.047 294 K CA 1.306 57.636 56.287 0.073 0.000 0.932 294 K CB -0.152 32.392 32.500 0.072 0.000 0.716 294 K HN 0.720 nan 8.250 nan 0.000 0.439 298 G N 1.915 110.794 108.800 0.131 0.000 2.291 298 G HA2 0.042 4.004 3.960 0.002 0.000 0.271 298 G HA3 0.042 4.004 3.960 0.002 0.000 0.271 298 G C 0.164 175.118 174.900 0.089 0.000 1.099 298 G CA 0.203 45.358 45.100 0.091 0.000 0.919 298 G HN 1.223 nan 8.290 nan 0.000 0.496 299 V N 0.000 119.970 119.914 0.093 0.000 2.409 299 V HA 0.000 4.121 4.120 0.002 0.000 0.244 299 V CA 0.000 62.343 62.300 0.071 0.000 1.235 299 V CB 0.000 31.855 31.823 0.053 0.000 1.184 299 V HN 0.000 nan 8.190 nan 0.000 0.556