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 2hfy_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKEWGYASHN GPDHWHELFP NAKGENQSPI ELHTKDIRHD PSLQPWSVSY DATA SEQUENCE DGGSAKTILN NGKTCHVVFD DTYDRSMLRG GPLPGPYRLR QFHLHWGSSD DATA SEQUENCE DHGSEHTVDG VKYAAELHLV HWNPXKYNTF KEALKQRDGI AVIGIFLKIG DATA SEQUENCE HENGEFQIFL DALDKIKTKG KEAPFTKFDP SSLFPASRDY WTYQGSFTTP DATA SEQUENCE PCEECIVWLL LKEPMTVSSD QMAKLRSLLS SAENEPPVPL VSNWRPPQPI DATA SEQUENCE NNRVVRASFK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.011 19.000 0.019 0.000 0.831 3 K N 0.515 120.972 120.400 0.094 0.000 2.466 3 K HA 0.422 4.742 4.320 0.000 0.000 0.278 3 K C -0.264 176.512 176.600 0.293 0.000 1.048 3 K CA 1.339 57.788 56.287 0.270 0.000 1.088 3 K CB -0.201 32.618 32.500 0.531 0.000 0.884 3 K HN 0.932 nan 8.250 nan 0.000 0.478 4 E N 3.879 124.250 120.200 0.285 0.000 2.255 4 E HA 0.434 4.784 4.350 0.000 0.000 0.245 4 E C -0.889 175.868 176.600 0.262 0.000 0.909 4 E CA -0.587 55.916 56.400 0.172 0.000 0.747 4 E CB 0.096 29.837 29.700 0.069 0.000 1.215 4 E HN 0.672 nan 8.360 nan 0.000 0.424 5 W N 2.534 123.820 121.300 -0.023 0.000 3.047 5 W HA 0.895 5.555 4.660 0.000 0.000 0.341 5 W C -0.466 175.979 176.519 -0.123 0.000 1.225 5 W CA -0.848 56.439 57.345 -0.097 0.000 1.150 5 W CB 0.580 29.772 29.460 -0.447 0.000 1.470 5 W HN 0.478 nan 8.180 nan 0.000 0.578 6 G N -0.046 108.788 108.800 0.058 0.000 2.588 6 G HA2 0.434 4.394 3.960 0.000 0.000 0.281 6 G HA3 0.434 4.394 3.960 0.000 0.000 0.281 6 G C -2.078 172.817 174.900 -0.009 0.000 1.223 6 G CA -0.542 44.481 45.100 -0.129 0.000 0.871 6 G HN 0.424 nan 8.290 nan 0.000 0.492 7 Y N 0.758 121.151 120.300 0.155 0.000 2.675 7 Y HA 0.669 5.219 4.550 0.000 0.000 0.248 7 Y C 1.345 177.249 175.900 0.007 0.000 1.161 7 Y CA -0.135 58.020 58.100 0.093 0.000 1.203 7 Y CB 0.657 39.124 38.460 0.012 0.000 1.262 7 Y HN 0.674 nan 8.280 nan 0.000 0.544 8 A N 0.329 123.221 122.820 0.119 0.000 2.259 8 A HA 0.353 4.673 4.320 0.000 0.000 0.278 8 A C 1.633 179.288 177.584 0.119 0.000 1.107 8 A CA 0.297 52.415 52.037 0.134 0.000 0.828 8 A CB 0.206 19.342 19.000 0.227 0.000 1.111 8 A HN 0.351 nan 8.150 nan 0.000 0.498 9 S N -0.276 115.540 115.700 0.193 0.000 2.469 9 S HA -0.199 4.271 4.470 0.000 0.000 0.238 9 S C 1.357 176.124 174.600 0.278 0.000 0.998 9 S CA 1.686 59.997 58.200 0.185 0.000 0.957 9 S CB -0.622 62.672 63.200 0.156 0.000 0.764 9 S HN 0.964 nan 8.310 nan 0.000 0.514 10 H N 1.708 120.846 119.070 0.114 0.000 2.604 10 H HA 0.229 4.785 4.556 0.000 0.000 0.273 10 H C 0.810 176.189 175.328 0.085 0.000 0.971 10 H CA 0.929 57.002 56.048 0.042 0.000 1.249 10 H CB -0.786 28.967 29.762 -0.015 0.000 1.449 10 H HN 0.682 nan 8.280 nan 0.000 0.512 11 N N 0.878 119.314 118.700 -0.441 0.000 2.235 11 N HA 0.182 4.922 4.740 0.000 0.000 0.231 11 N C 0.875 176.490 175.510 0.174 0.000 1.177 11 N CA 0.133 53.105 53.050 -0.130 0.000 0.874 11 N CB 0.339 38.643 38.487 -0.304 0.000 1.097 11 N HN 0.306 nan 8.380 nan 0.000 0.518 12 G N 1.042 109.890 108.800 0.079 0.000 2.611 12 G HA2 0.205 4.165 3.960 0.000 0.000 0.273 12 G HA3 0.205 4.165 3.960 0.000 0.000 0.273 12 G C -1.366 173.137 174.900 -0.661 0.000 1.305 12 G CA -1.129 43.902 45.100 -0.115 0.000 1.010 12 G HN -0.048 nan 8.290 nan 0.000 0.509 13 P HA -0.140 nan 4.420 nan 0.000 0.218 13 P C 1.161 177.929 177.300 -0.887 0.000 1.154 13 P CA 1.522 63.615 63.100 -1.678 0.000 0.872 13 P CB 0.167 31.245 31.700 -1.037 0.000 0.790 14 D N -2.724 117.334 120.400 -0.571 0.000 2.312 14 D HA -0.109 4.531 4.640 0.000 0.000 0.211 14 D C 1.396 177.493 176.300 -0.338 0.000 0.964 14 D CA 0.999 54.757 54.000 -0.403 0.000 0.877 14 D CB -0.319 40.212 40.800 -0.448 0.000 0.924 14 D HN 0.406 nan 8.370 nan 0.000 0.515 15 H N -1.571 117.459 119.070 -0.067 0.000 2.648 15 H HA 0.020 4.577 4.556 0.000 0.000 0.265 15 H C 1.536 176.915 175.328 0.085 0.000 0.961 15 H CA -0.150 55.882 56.048 -0.026 0.000 1.185 15 H CB -0.020 29.744 29.762 0.003 0.000 1.449 15 H HN 0.172 nan 8.280 nan 0.000 0.523 16 W N 2.246 123.594 121.300 0.080 0.000 2.305 16 W HA -0.199 4.461 4.660 0.000 0.000 0.308 16 W C 2.532 179.161 176.519 0.184 0.000 1.226 16 W CA 1.529 58.955 57.345 0.133 0.000 1.253 16 W CB -1.253 28.198 29.460 -0.015 0.000 1.146 16 W HN 0.508 nan 8.180 nan 0.000 0.507 17 H N -0.266 119.000 119.070 0.326 0.000 2.543 17 H HA -0.056 4.500 4.556 0.000 0.000 0.286 17 H C 1.207 176.626 175.328 0.153 0.000 1.037 17 H CA 1.564 57.737 56.048 0.209 0.000 1.250 17 H CB -0.518 29.316 29.762 0.121 0.000 1.373 17 H HN 0.261 nan 8.280 nan 0.000 0.580 18 E N 0.635 120.670 120.200 -0.276 0.000 2.107 18 E HA 0.035 4.385 4.350 0.000 0.000 0.191 18 E C 2.064 178.596 176.600 -0.114 0.000 0.982 18 E CA 0.756 57.025 56.400 -0.219 0.000 0.809 18 E CB 0.328 29.910 29.700 -0.197 0.000 0.756 18 E HN 0.457 nan 8.360 nan 0.000 0.459 19 L N -0.670 120.473 121.223 -0.133 0.000 2.609 19 L HA 0.197 4.537 4.340 0.000 0.000 0.230 19 L C -0.271 176.144 176.870 -0.759 0.000 1.087 19 L CA -0.101 54.463 54.840 -0.460 0.000 0.874 19 L CB 0.604 42.278 42.059 -0.642 0.000 1.114 19 L HN -0.002 nan 8.230 nan 0.000 0.488 20 F N -0.754 119.192 119.950 -0.007 0.000 2.500 20 F HA 0.370 4.897 4.527 0.000 0.000 0.349 20 F C -1.875 173.948 175.800 0.039 0.000 1.127 20 F CA -1.968 56.019 58.000 -0.023 0.000 0.998 20 F CB 0.872 39.808 39.000 -0.106 0.000 1.237 20 F HN -0.287 nan 8.300 nan 0.000 0.439 21 P HA -0.152 nan 4.420 nan 0.000 0.215 21 P C 1.314 178.691 177.300 0.127 0.000 1.153 21 P CA 1.302 64.476 63.100 0.124 0.000 0.853 21 P CB 0.303 32.043 31.700 0.067 0.000 0.788 22 N N -0.138 118.633 118.700 0.119 0.000 2.258 22 N HA -0.165 4.576 4.740 0.000 0.000 0.187 22 N C 1.559 177.135 175.510 0.111 0.000 1.012 22 N CA 1.461 54.569 53.050 0.097 0.000 0.870 22 N CB -0.875 37.658 38.487 0.078 0.000 0.977 22 N HN 0.082 nan 8.380 nan 0.000 0.434 23 A N 0.615 123.527 122.820 0.153 0.000 2.245 23 A HA -0.121 4.199 4.320 0.000 0.000 0.217 23 A C 1.466 179.120 177.584 0.117 0.000 1.171 23 A CA 1.246 53.385 52.037 0.170 0.000 0.688 23 A CB -0.016 19.148 19.000 0.273 0.000 0.781 23 A HN 0.113 nan 8.150 nan 0.000 0.479 24 K N -0.273 120.180 120.400 0.088 0.000 2.438 24 K HA 0.185 4.505 4.320 0.000 0.000 0.205 24 K C 0.877 177.496 176.600 0.033 0.000 1.033 24 K CA 0.453 56.760 56.287 0.034 0.000 1.089 24 K CB 0.058 32.560 32.500 0.003 0.000 0.857 24 K HN 0.305 nan 8.250 nan 0.000 0.522 25 G N 1.158 109.990 108.800 0.053 0.000 2.684 25 G HA2 -0.000 3.960 3.960 0.000 0.000 0.255 25 G HA3 -0.000 3.960 3.960 0.000 0.000 0.255 25 G C 0.593 175.522 174.900 0.047 0.000 1.219 25 G CA -0.332 44.798 45.100 0.050 0.000 0.901 25 G HN 0.097 nan 8.290 nan 0.000 0.548 26 E N -0.095 120.134 120.200 0.048 0.000 2.216 26 E HA -0.061 4.290 4.350 0.000 0.000 0.192 26 E C 0.213 176.855 176.600 0.069 0.000 0.988 26 E CA 0.500 56.929 56.400 0.048 0.000 0.834 26 E CB 0.117 29.844 29.700 0.045 0.000 0.772 26 E HN 0.379 nan 8.360 nan 0.000 0.479 27 N N 2.064 120.818 118.700 0.089 0.000 3.040 27 N HA 0.101 4.841 4.740 0.000 0.000 0.305 27 N C -0.422 175.182 175.510 0.156 0.000 1.611 27 N CA 0.048 53.176 53.050 0.130 0.000 1.049 27 N CB 0.835 39.400 38.487 0.131 0.000 1.342 27 N HN 0.064 nan 8.380 nan 0.000 0.497 28 Q N 0.315 120.195 119.800 0.133 0.000 2.221 28 Q HA 0.473 4.813 4.340 0.000 0.000 0.242 28 Q C -0.076 176.013 176.000 0.148 0.000 0.940 28 Q CA -0.183 55.704 55.803 0.140 0.000 0.896 28 Q CB 1.903 30.699 28.738 0.097 0.000 1.226 28 Q HN 0.148 nan 8.270 nan 0.000 0.463 29 S N 1.384 117.172 115.700 0.147 0.000 2.634 29 S HA 0.664 5.134 4.470 0.000 0.000 0.296 29 S C -2.365 172.216 174.600 -0.032 0.000 1.104 29 S CA -1.108 57.117 58.200 0.041 0.000 0.920 29 S CB 2.125 65.374 63.200 0.081 0.000 1.111 29 S HN 0.444 nan 8.310 nan 0.000 0.493 30 P HA 0.551 nan 4.420 nan 0.000 0.297 30 P C -0.816 176.253 177.300 -0.385 0.000 1.303 30 P CA -0.498 62.224 63.100 -0.629 0.000 0.753 30 P CB 0.374 31.546 31.700 -0.880 0.000 1.281 31 I N -4.866 115.429 120.570 -0.457 0.000 3.279 31 I HA 0.541 4.712 4.170 0.000 0.000 0.315 31 I C -0.953 175.002 176.117 -0.269 0.000 1.225 31 I CA -1.344 59.776 61.300 -0.300 0.000 0.947 31 I CB 2.199 39.974 38.000 -0.375 0.000 1.293 31 I HN 0.155 nan 8.210 nan 0.000 0.468 32 E N 2.112 122.150 120.200 -0.271 0.000 2.191 32 E HA 0.553 4.903 4.350 0.000 0.000 0.278 32 E C -1.556 174.703 176.600 -0.569 0.000 0.972 32 E CA -0.867 55.317 56.400 -0.361 0.000 0.804 32 E CB 2.384 31.878 29.700 -0.343 0.000 1.110 32 E HN 0.276 nan 8.360 nan 0.000 0.394 33 L N 3.417 124.296 121.223 -0.573 0.000 2.275 33 L HA 0.202 4.542 4.340 0.000 0.000 0.288 33 L C -0.166 176.303 176.870 -0.668 0.000 1.046 33 L CA -0.238 54.234 54.840 -0.613 0.000 0.805 33 L CB 0.457 42.100 42.059 -0.694 0.000 1.193 33 L HN 0.477 nan 8.230 nan 0.000 0.426 34 H N 2.373 121.323 119.070 -0.201 0.000 2.697 34 H HA 0.157 4.713 4.556 0.000 0.000 0.270 34 H C 1.093 176.361 175.328 -0.101 0.000 1.188 34 H CA 0.122 56.092 56.048 -0.129 0.000 1.322 34 H CB 0.877 30.579 29.762 -0.099 0.000 1.405 34 H HN 0.749 nan 8.280 nan 0.000 0.502 35 T N 0.417 114.968 114.554 -0.005 0.000 2.751 35 T HA -0.331 4.019 4.350 0.000 0.000 0.268 35 T C 1.821 176.557 174.700 0.060 0.000 1.045 35 T CA 1.749 63.879 62.100 0.051 0.000 1.142 35 T CB -0.006 68.932 68.868 0.117 0.000 0.851 35 T HN 0.582 nan 8.240 nan 0.000 0.474 36 K N 1.337 121.771 120.400 0.056 0.000 2.147 36 K HA -0.108 4.213 4.320 0.000 0.000 0.205 36 K C 1.274 177.889 176.600 0.026 0.000 1.049 36 K CA 1.746 58.054 56.287 0.035 0.000 0.936 36 K CB -0.179 32.332 32.500 0.018 0.000 0.722 36 K HN 0.279 nan 8.250 nan 0.000 0.446 37 D N 0.498 120.918 120.400 0.034 0.000 2.339 37 D HA 0.085 4.725 4.640 0.000 0.000 0.217 37 D C -0.022 176.291 176.300 0.021 0.000 1.050 37 D CA 0.216 54.229 54.000 0.022 0.000 0.856 37 D CB 0.259 41.076 40.800 0.027 0.000 0.922 37 D HN 0.174 nan 8.370 nan 0.000 0.518 38 I N 1.550 122.137 120.570 0.028 0.000 2.304 38 I HA 0.254 4.424 4.170 0.000 0.000 0.291 38 I C 0.737 176.872 176.117 0.029 0.000 1.018 38 I CA -0.465 60.859 61.300 0.039 0.000 1.260 38 I CB 0.791 38.838 38.000 0.077 0.000 1.390 38 I HN -0.334 nan 8.210 nan 0.000 0.475 39 R N 3.041 123.551 120.500 0.017 0.000 2.573 39 R HA 0.296 4.636 4.340 0.000 0.000 0.272 39 R C -0.404 175.891 176.300 -0.009 0.000 1.009 39 R CA -0.887 55.214 56.100 0.002 0.000 1.059 39 R CB 1.210 31.506 30.300 -0.006 0.000 1.112 39 R HN 0.493 nan 8.270 nan 0.000 0.517 40 H N 1.091 120.082 119.070 -0.132 0.000 2.761 40 H HA 0.075 4.631 4.556 0.000 0.000 0.284 40 H C -1.019 174.239 175.328 -0.116 0.000 1.105 40 H CA -0.530 55.405 56.048 -0.188 0.000 1.352 40 H CB 0.281 29.920 29.762 -0.204 0.000 1.423 40 H HN 0.274 nan 8.280 nan 0.000 0.464 41 D N 6.815 127.050 120.400 -0.274 0.000 2.365 41 D HA 0.084 4.724 4.640 0.000 0.000 0.237 41 D C -1.741 174.292 176.300 -0.445 0.000 1.190 41 D CA -2.346 51.478 54.000 -0.293 0.000 0.867 41 D CB 1.468 42.200 40.800 -0.114 0.000 1.050 41 D HN 0.459 nan 8.370 nan 0.000 0.491 42 P HA -0.059 nan 4.420 nan 0.000 0.245 42 P C 0.876 178.100 177.300 -0.127 0.000 1.212 42 P CA 0.315 63.200 63.100 -0.359 0.000 0.774 42 P CB 0.203 31.723 31.700 -0.299 0.000 0.999 43 S N -0.873 114.766 115.700 -0.103 0.000 2.496 43 S HA 0.038 4.508 4.470 0.000 0.000 0.224 43 S C 0.988 175.591 174.600 0.005 0.000 0.996 43 S CA -0.179 58.000 58.200 -0.035 0.000 0.927 43 S CB -1.035 62.149 63.200 -0.026 0.000 0.774 43 S HN 0.059 nan 8.310 nan 0.000 0.524 44 L N 2.890 124.116 121.223 0.006 0.000 2.462 44 L HA 0.218 4.558 4.340 0.000 0.000 0.272 44 L C 0.331 177.271 176.870 0.117 0.000 1.166 44 L CA -0.281 54.604 54.840 0.076 0.000 0.880 44 L CB 0.477 42.560 42.059 0.039 0.000 1.142 44 L HN 0.322 nan 8.230 nan 0.000 0.473 45 Q N 5.031 124.926 119.800 0.157 0.000 2.212 45 Q HA 0.471 4.811 4.340 0.000 0.000 0.238 45 Q C -2.135 174.002 176.000 0.228 0.000 0.955 45 Q CA -1.865 54.023 55.803 0.141 0.000 0.906 45 Q CB 0.784 29.577 28.738 0.091 0.000 1.215 45 Q HN 0.367 nan 8.270 nan 0.000 0.478 46 P HA 0.170 nan 4.420 nan 0.000 0.274 46 P C -0.613 176.723 177.300 0.060 0.000 1.246 46 P CA -0.327 62.837 63.100 0.106 0.000 0.795 46 P CB 0.653 32.322 31.700 -0.051 0.000 1.006 47 W N 0.290 121.533 121.300 -0.095 0.000 2.655 47 W HA 0.635 5.295 4.660 0.000 0.000 0.358 47 W C -0.899 175.531 176.519 -0.149 0.000 1.100 47 W CA -1.066 56.167 57.345 -0.187 0.000 1.195 47 W CB 0.482 29.722 29.460 -0.366 0.000 1.403 47 W HN 0.514 nan 8.180 nan 0.000 0.589 48 S N 0.435 116.168 115.700 0.055 0.000 2.579 48 S HA 0.745 5.215 4.470 0.000 0.000 0.272 48 S C -0.934 173.705 174.600 0.065 0.000 1.141 48 S CA -0.743 57.411 58.200 -0.077 0.000 0.843 48 S CB 1.481 64.608 63.200 -0.122 0.000 1.122 48 S HN 1.135 nan 8.310 nan 0.000 0.468 49 V N -1.149 118.746 119.914 -0.031 0.000 3.001 49 V HA 0.983 5.103 4.120 0.000 0.000 0.314 49 V C -0.408 175.584 176.094 -0.170 0.000 1.099 49 V CA -0.453 61.768 62.300 -0.131 0.000 0.989 49 V CB 1.701 33.226 31.823 -0.496 0.000 1.040 49 V HN 1.464 nan 8.190 nan 0.000 0.434 50 S N 1.794 117.452 115.700 -0.070 0.000 2.259 50 S HA 0.515 4.985 4.470 0.000 0.000 0.181 50 S C -0.891 173.806 174.600 0.162 0.000 1.589 50 S CA -0.474 57.723 58.200 -0.005 0.000 1.234 50 S CB -0.343 62.870 63.200 0.021 0.000 1.119 50 S HN 0.743 nan 8.310 nan 0.000 0.458 51 Y N 1.591 121.880 120.300 -0.019 0.000 2.316 51 Y HA 0.270 4.820 4.550 0.000 0.000 0.331 51 Y C 0.431 176.328 175.900 -0.004 0.000 1.083 51 Y CA -0.948 57.136 58.100 -0.026 0.000 1.206 51 Y CB 0.903 39.322 38.460 -0.069 0.000 1.195 51 Y HN 0.505 nan 8.280 nan 0.000 0.497 52 D N 3.207 123.711 120.400 0.173 0.000 2.479 52 D HA 0.118 4.758 4.640 0.000 0.000 0.218 52 D C 1.115 177.503 176.300 0.147 0.000 1.131 52 D CA -0.254 53.818 54.000 0.120 0.000 0.916 52 D CB 0.966 41.816 40.800 0.084 0.000 1.022 52 D HN 0.831 nan 8.370 nan 0.000 0.515 53 G N 2.617 111.491 108.800 0.123 0.000 2.568 53 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 53 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 53 G C 1.262 176.215 174.900 0.089 0.000 1.104 53 G CA 0.570 45.743 45.100 0.121 0.000 0.738 53 G HN 0.557 nan 8.290 nan 0.000 0.574 54 G N 0.198 109.042 108.800 0.073 0.000 2.920 54 G HA2 0.108 4.068 3.960 0.000 0.000 0.208 54 G HA3 0.108 4.068 3.960 0.000 0.000 0.208 54 G C 1.773 176.700 174.900 0.045 0.000 1.159 54 G CA 1.037 46.162 45.100 0.042 0.000 0.784 54 G HN 0.597 nan 8.290 nan 0.000 0.535 55 S N -0.282 115.479 115.700 0.102 0.000 2.593 55 S HA 0.539 5.009 4.470 0.000 0.000 0.217 55 S C 1.242 175.847 174.600 0.008 0.000 0.966 55 S CA 0.286 58.556 58.200 0.118 0.000 0.914 55 S CB 0.251 63.577 63.200 0.209 0.000 0.776 55 S HN 0.456 nan 8.310 nan 0.000 0.523 56 A N 1.483 124.195 122.820 -0.181 0.000 2.440 56 A HA 0.541 4.861 4.320 0.000 0.000 0.251 56 A C 0.794 178.218 177.584 -0.266 0.000 1.089 56 A CA -0.413 51.288 52.037 -0.560 0.000 0.779 56 A CB 0.456 19.203 19.000 -0.422 0.000 1.022 56 A HN 0.513 nan 8.150 nan 0.000 0.492 57 K N 0.202 120.457 120.400 -0.241 0.000 2.418 57 K HA 0.208 4.529 4.320 0.000 0.000 0.208 57 K C 0.141 176.713 176.600 -0.046 0.000 1.261 57 K CA 1.137 57.363 56.287 -0.102 0.000 0.874 57 K CB 0.503 32.962 32.500 -0.068 0.000 1.451 57 K HN 0.819 nan 8.250 nan 0.000 0.466 58 T N -0.834 113.689 114.554 -0.051 0.000 2.864 58 T HA 0.613 4.964 4.350 0.000 0.000 0.299 58 T C -1.446 173.222 174.700 -0.054 0.000 1.166 58 T CA -0.801 61.291 62.100 -0.015 0.000 1.007 58 T CB 1.914 70.764 68.868 -0.031 0.000 1.219 58 T HN -0.004 nan 8.240 nan 0.000 0.506 59 I N 1.933 122.455 120.570 -0.080 0.000 2.466 59 I HA 0.762 4.932 4.170 0.000 0.000 0.289 59 I C -1.739 174.300 176.117 -0.130 0.000 1.026 59 I CA -1.308 59.878 61.300 -0.189 0.000 1.078 59 I CB 1.424 39.194 38.000 -0.383 0.000 1.249 59 I HN 0.934 nan 8.210 nan 0.000 0.429 60 L N 5.030 126.188 121.223 -0.108 0.000 2.415 60 L HA 0.751 5.091 4.340 0.000 0.000 0.256 60 L C -1.380 175.463 176.870 -0.044 0.000 1.010 60 L CA -0.628 54.170 54.840 -0.070 0.000 0.826 60 L CB 1.875 43.903 42.059 -0.053 0.000 1.405 60 L HN 0.577 nan 8.230 nan 0.000 0.410 61 N N 1.351 120.031 118.700 -0.033 0.000 2.696 61 N HA 0.248 4.988 4.740 0.000 0.000 0.246 61 N C -0.299 175.203 175.510 -0.014 0.000 1.057 61 N CA -0.439 52.607 53.050 -0.007 0.000 0.867 61 N CB 0.453 38.934 38.487 -0.008 0.000 1.141 61 N HN 0.817 nan 8.380 nan 0.000 0.517 62 N N 2.885 121.576 118.700 -0.016 0.000 2.501 62 N HA 0.092 4.833 4.740 0.000 0.000 0.195 62 N C 1.119 176.595 175.510 -0.056 0.000 1.213 62 N CA 0.661 53.689 53.050 -0.037 0.000 0.864 62 N CB -0.386 38.079 38.487 -0.038 0.000 0.999 62 N HN 0.679 nan 8.380 nan 0.000 0.454 63 G N -1.385 107.397 108.800 -0.030 0.000 2.205 63 G HA2 -0.409 3.551 3.960 0.000 0.000 0.261 63 G HA3 -0.409 3.551 3.960 0.000 0.000 0.261 63 G C 1.066 175.935 174.900 -0.051 0.000 0.980 63 G CA 0.949 46.027 45.100 -0.037 0.000 0.632 63 G HN 0.865 nan 8.290 nan 0.000 0.533 64 K N -1.400 118.963 120.400 -0.062 0.000 2.365 64 K HA 0.700 5.020 4.320 0.000 0.000 0.195 64 K C 1.121 177.698 176.600 -0.038 0.000 1.079 64 K CA 2.215 58.477 56.287 -0.042 0.000 0.979 64 K CB 0.529 32.978 32.500 -0.084 0.000 0.929 64 K HN 1.532 nan 8.250 nan 0.000 0.523 65 T N -1.325 113.227 114.554 -0.004 0.000 2.686 65 T HA 0.368 4.718 4.350 0.000 0.000 0.308 65 T C -1.582 173.208 174.700 0.148 0.000 1.667 65 T CA 0.108 62.231 62.100 0.039 0.000 0.987 65 T CB 0.410 69.230 68.868 -0.080 0.000 1.652 65 T HN 0.839 nan 8.240 nan 0.000 0.496 66 C N 1.380 120.847 119.300 0.278 0.000 2.319 66 C HA 1.044 5.504 4.460 0.000 0.000 0.335 66 C C 0.589 175.675 174.990 0.160 0.000 1.274 66 C CA -0.062 59.071 59.018 0.191 0.000 1.806 66 C CB -1.237 26.633 27.740 0.216 0.000 2.329 66 C HN 1.193 nan 8.230 nan 0.000 0.524 67 H N 0.116 119.208 119.070 0.036 0.000 2.622 67 H HA 0.861 5.418 4.556 0.000 0.000 0.363 67 H C -1.175 174.028 175.328 -0.209 0.000 1.151 67 H CA -0.813 55.216 56.048 -0.032 0.000 1.184 67 H CB 1.361 31.136 29.762 0.021 0.000 1.643 67 H HN 0.998 nan 8.280 nan 0.000 0.531 68 V N 3.476 123.134 119.914 -0.427 0.000 2.350 68 V HA 0.351 4.471 4.120 0.000 0.000 0.285 68 V C -0.049 175.923 176.094 -0.203 0.000 1.014 68 V CA -0.672 61.339 62.300 -0.482 0.000 0.831 68 V CB 0.889 32.112 31.823 -0.999 0.000 1.000 68 V HN 0.817 nan 8.190 nan 0.000 0.433 69 V N 5.852 125.679 119.914 -0.145 0.000 2.546 69 V HA 0.485 4.605 4.120 0.000 0.000 0.284 69 V C -0.244 175.777 176.094 -0.123 0.000 1.050 69 V CA -0.149 62.130 62.300 -0.034 0.000 0.981 69 V CB 1.200 32.998 31.823 -0.043 0.000 0.990 69 V HN 0.605 nan 8.190 nan 0.000 0.474 70 F N 1.284 121.222 119.950 -0.020 0.000 2.575 70 F HA 0.425 4.952 4.527 0.000 0.000 0.330 70 F C 0.249 176.041 175.800 -0.014 0.000 1.056 70 F CA -1.215 56.778 58.000 -0.011 0.000 0.964 70 F CB 1.204 40.181 39.000 -0.037 0.000 1.258 70 F HN 0.454 nan 8.300 nan 0.000 0.484 71 D N 1.223 121.713 120.400 0.151 0.000 2.352 71 D HA 0.117 4.757 4.640 0.000 0.000 0.245 71 D C -0.164 176.161 176.300 0.041 0.000 1.224 71 D CA -0.215 53.828 54.000 0.072 0.000 0.879 71 D CB 0.298 41.112 40.800 0.022 0.000 1.057 71 D HN 0.494 nan 8.370 nan 0.000 0.491 72 D N 1.175 121.645 120.400 0.116 0.000 2.501 72 D HA -0.045 4.596 4.640 0.000 0.000 0.226 72 D C 1.113 177.552 176.300 0.231 0.000 1.198 72 D CA -0.140 53.952 54.000 0.154 0.000 0.830 72 D CB -0.407 40.620 40.800 0.378 0.000 1.014 72 D HN 0.323 nan 8.370 nan 0.000 0.496 73 T N -2.437 112.226 114.554 0.181 0.000 3.118 73 T HA 0.080 4.430 4.350 0.000 0.000 0.260 73 T C 0.423 175.324 174.700 0.335 0.000 1.139 73 T CA 0.394 62.661 62.100 0.279 0.000 1.085 73 T CB -0.830 68.205 68.868 0.279 0.000 0.934 73 T HN 0.437 nan 8.240 nan 0.000 0.518 74 Y N -2.281 118.074 120.300 0.092 0.000 2.677 74 Y HA 0.553 5.104 4.550 0.000 0.000 0.334 74 Y C -1.831 174.075 175.900 0.010 0.000 1.196 74 Y CA -2.062 56.063 58.100 0.041 0.000 1.059 74 Y CB 0.215 38.702 38.460 0.044 0.000 1.315 74 Y HN -0.240 nan 8.280 nan 0.000 0.455 75 D N 2.632 123.085 120.400 0.089 0.000 2.389 75 D HA 0.170 4.810 4.640 0.000 0.000 0.278 75 D C 0.343 176.614 176.300 -0.048 0.000 1.398 75 D CA 0.611 54.604 54.000 -0.012 0.000 1.090 75 D CB 0.368 41.190 40.800 0.037 0.000 1.108 75 D HN 0.620 nan 8.370 nan 0.000 0.532 76 R N 0.355 120.752 120.500 -0.172 0.000 2.196 76 R HA 0.184 4.524 4.340 0.000 0.000 0.186 76 R C 0.151 176.439 176.300 -0.020 0.000 1.163 76 R CA -0.157 55.863 56.100 -0.133 0.000 1.146 76 R CB 0.320 30.450 30.300 -0.283 0.000 1.113 76 R HN 0.035 nan 8.270 nan 0.000 0.513 77 S N 1.943 117.626 115.700 -0.027 0.000 2.461 77 S HA 0.420 4.890 4.470 0.000 0.000 0.322 77 S C -0.424 174.246 174.600 0.118 0.000 1.063 77 S CA -0.465 57.770 58.200 0.059 0.000 1.120 77 S CB 1.167 64.286 63.200 -0.134 0.000 0.968 77 S HN 0.084 nan 8.310 nan 0.000 0.467 78 M N 2.985 122.707 119.600 0.204 0.000 2.537 78 M HA 0.582 5.062 4.480 0.000 0.000 0.324 78 M C -0.693 175.749 176.300 0.237 0.000 1.187 78 M CA -1.252 54.150 55.300 0.169 0.000 0.993 78 M CB 1.215 33.862 32.600 0.079 0.000 1.666 78 M HN 0.552 nan 8.290 nan 0.000 0.461 79 L N 3.336 124.646 121.223 0.146 0.000 2.385 79 L HA 0.770 5.110 4.340 0.000 0.000 0.273 79 L C -0.795 176.062 176.870 -0.022 0.000 0.990 79 L CA -0.135 54.713 54.840 0.012 0.000 0.821 79 L CB 1.322 43.175 42.059 -0.342 0.000 1.279 79 L HN 0.837 nan 8.230 nan 0.000 0.412 80 R N 3.325 123.824 120.500 -0.001 0.000 2.817 80 R HA 1.001 5.342 4.340 0.000 0.000 0.268 80 R C -0.182 176.127 176.300 0.014 0.000 1.027 80 R CA -0.529 55.572 56.100 0.001 0.000 0.928 80 R CB 1.237 31.551 30.300 0.023 0.000 1.228 80 R HN 1.202 nan 8.270 nan 0.000 0.469 81 G N -0.416 108.388 108.800 0.007 0.000 2.548 81 G HA2 0.296 4.257 3.960 0.000 0.000 0.208 81 G HA3 0.296 4.257 3.960 0.000 0.000 0.208 81 G C 0.420 175.331 174.900 0.019 0.000 1.308 81 G CA -0.156 44.963 45.100 0.032 0.000 0.924 81 G HN 1.798 nan 8.290 nan 0.000 0.540 82 G N -0.622 108.229 108.800 0.085 0.000 2.574 82 G HA2 0.042 4.002 3.960 0.000 0.000 0.282 82 G HA3 0.042 4.002 3.960 0.000 0.000 0.282 82 G C -0.560 174.390 174.900 0.084 0.000 1.257 82 G CA 1.268 46.433 45.100 0.109 0.000 0.956 82 G HN 1.639 nan 8.290 nan 0.000 0.560 83 P HA 0.274 nan 4.420 nan 0.000 0.253 83 P C 0.313 177.607 177.300 -0.010 0.000 1.459 83 P CA 0.079 63.210 63.100 0.053 0.000 0.908 83 P CB -0.193 31.560 31.700 0.088 0.000 1.470 84 L N 2.579 123.767 121.223 -0.058 0.000 2.290 84 L HA 0.251 4.592 4.340 0.000 0.000 0.284 84 L C -0.563 176.335 176.870 0.048 0.000 1.078 84 L CA -1.868 52.927 54.840 -0.076 0.000 0.815 84 L CB 1.122 43.037 42.059 -0.239 0.000 1.162 84 L HN -0.158 nan 8.230 nan 0.000 0.435 85 P HA 0.013 nan 4.420 nan 0.000 0.234 85 P C 0.446 177.803 177.300 0.094 0.000 1.167 85 P CA 0.539 63.699 63.100 0.099 0.000 0.763 85 P CB 0.569 32.331 31.700 0.104 0.000 0.835 86 G N -0.146 108.752 108.800 0.165 0.000 2.340 86 G HA2 0.337 4.297 3.960 0.000 0.000 0.299 86 G HA3 0.337 4.297 3.960 0.000 0.000 0.299 86 G C -3.482 171.549 174.900 0.218 0.000 1.291 86 G CA -0.827 44.342 45.100 0.116 0.000 0.841 86 G HN -0.234 nan 8.290 nan 0.000 0.500 87 P HA 0.416 nan 4.420 nan 0.000 0.278 87 P C -1.470 175.954 177.300 0.208 0.000 1.238 87 P CA -0.010 63.180 63.100 0.151 0.000 0.794 87 P CB 0.920 32.644 31.700 0.040 0.000 0.955 88 Y N 0.462 120.696 120.300 -0.110 0.000 2.524 88 Y HA 0.456 5.007 4.550 0.000 0.000 0.344 88 Y C 1.224 177.053 175.900 -0.119 0.000 1.012 88 Y CA -1.287 56.733 58.100 -0.132 0.000 1.068 88 Y CB 2.492 40.906 38.460 -0.078 0.000 1.249 88 Y HN 0.106 nan 8.280 nan 0.000 0.468 89 R N 1.818 122.212 120.500 -0.175 0.000 2.349 89 R HA 0.323 4.663 4.340 0.000 0.000 0.299 89 R C -1.151 175.123 176.300 -0.042 0.000 1.027 89 R CA -0.942 55.029 56.100 -0.215 0.000 0.958 89 R CB 1.146 31.111 30.300 -0.557 0.000 1.047 89 R HN 0.414 nan 8.270 nan 0.000 0.468 90 L N 3.131 124.324 121.223 -0.051 0.000 2.360 90 L HA 0.155 4.495 4.340 0.000 0.000 0.276 90 L C 1.085 177.847 176.870 -0.180 0.000 1.121 90 L CA 0.699 55.350 54.840 -0.316 0.000 0.845 90 L CB 0.772 42.432 42.059 -0.665 0.000 1.143 90 L HN 0.636 nan 8.230 nan 0.000 0.452 91 R N 2.074 122.521 120.500 -0.088 0.000 2.164 91 R HA 0.233 4.574 4.340 0.000 0.000 0.198 91 R C -0.532 175.835 176.300 0.112 0.000 1.028 91 R CA 0.742 56.887 56.100 0.075 0.000 1.083 91 R CB 0.424 30.762 30.300 0.064 0.000 1.026 91 R HN 0.902 nan 8.270 nan 0.000 0.514 92 Q N -1.344 118.489 119.800 0.056 0.000 2.943 92 Q HA 0.264 4.604 4.340 0.000 0.000 0.305 92 Q C -1.297 174.836 176.000 0.221 0.000 0.873 92 Q CA -1.007 54.925 55.803 0.213 0.000 0.773 92 Q CB 0.593 29.418 28.738 0.144 0.000 1.501 92 Q HN 0.100 nan 8.270 nan 0.000 0.442 93 F N -1.357 118.691 119.950 0.164 0.000 2.650 93 F HA 0.975 5.502 4.527 0.000 0.000 0.320 93 F C -0.936 174.931 175.800 0.110 0.000 1.091 93 F CA -0.786 57.234 58.000 0.032 0.000 0.962 93 F CB 1.954 40.967 39.000 0.022 0.000 1.363 93 F HN 1.006 nan 8.300 nan 0.000 0.482 94 H N -0.164 119.189 119.070 0.473 0.000 2.987 94 H HA 0.645 5.201 4.556 0.000 0.000 0.316 94 H C -2.336 173.161 175.328 0.282 0.000 1.380 94 H CA -1.281 54.940 56.048 0.288 0.000 1.160 94 H CB 0.810 30.664 29.762 0.153 0.000 1.865 94 H HN 0.748 nan 8.280 nan 0.000 0.521 95 L N 1.947 123.424 121.223 0.424 0.000 2.334 95 L HA 0.424 4.764 4.340 0.000 0.000 0.273 95 L C -0.148 176.770 176.870 0.080 0.000 1.013 95 L CA -0.491 54.583 54.840 0.390 0.000 0.816 95 L CB 1.560 44.035 42.059 0.692 0.000 1.278 95 L HN 0.834 nan 8.230 nan 0.000 0.431 96 H N 1.339 120.540 119.070 0.220 0.000 2.469 96 H HA 0.419 4.976 4.556 0.000 0.000 0.342 96 H C -0.994 174.485 175.328 0.251 0.000 1.115 96 H CA -0.481 55.602 56.048 0.058 0.000 1.204 96 H CB 1.911 31.739 29.762 0.109 0.000 1.492 96 H HN 0.707 nan 8.280 nan 0.000 0.499 97 W N 1.341 122.809 121.300 0.280 0.000 3.039 97 W HA 0.702 5.362 4.660 0.000 0.000 0.354 97 W C -0.608 176.054 176.519 0.239 0.000 1.206 97 W CA -1.253 56.205 57.345 0.189 0.000 1.134 97 W CB 0.447 29.987 29.460 0.134 0.000 1.493 97 W HN 0.690 nan 8.180 nan 0.000 0.591 98 G N -0.423 108.578 108.800 0.334 0.000 3.107 98 G HA2 0.422 4.382 3.960 0.000 0.000 0.232 98 G HA3 0.422 4.382 3.960 0.000 0.000 0.232 98 G C 0.172 175.186 174.900 0.190 0.000 1.339 98 G CA -0.296 44.888 45.100 0.141 0.000 1.033 98 G HN 0.918 nan 8.290 nan 0.000 0.567 99 S N -1.619 114.133 115.700 0.086 0.000 2.478 99 S HA 0.223 4.693 4.470 0.000 0.000 0.222 99 S C 1.071 175.730 174.600 0.099 0.000 1.008 99 S CA 0.964 59.282 58.200 0.195 0.000 0.928 99 S CB -0.273 63.111 63.200 0.307 0.000 0.781 99 S HN 1.217 nan 8.310 nan 0.000 0.518 100 S N 0.114 115.787 115.700 -0.044 0.000 2.661 100 S HA 0.541 5.011 4.470 0.000 0.000 0.285 100 S C -0.529 174.022 174.600 -0.081 0.000 1.138 100 S CA -0.652 57.552 58.200 0.006 0.000 0.855 100 S CB 1.195 64.467 63.200 0.120 0.000 1.136 100 S HN -0.059 nan 8.310 nan 0.000 0.484 101 D N 1.207 121.599 120.400 -0.013 0.000 2.263 101 D HA -0.050 4.590 4.640 0.000 0.000 0.208 101 D C 1.327 177.613 176.300 -0.022 0.000 0.971 101 D CA 1.751 55.744 54.000 -0.013 0.000 0.867 101 D CB -0.508 40.296 40.800 0.006 0.000 0.929 101 D HN 0.849 nan 8.370 nan 0.000 0.492 102 D N -0.562 119.843 120.400 0.009 0.000 2.178 102 D HA -0.135 4.505 4.640 0.000 0.000 0.202 102 D C 1.064 177.377 176.300 0.022 0.000 0.974 102 D CA 1.081 55.094 54.000 0.020 0.000 0.841 102 D CB -0.136 40.704 40.800 0.067 0.000 0.953 102 D HN 0.359 nan 8.370 nan 0.000 0.478 103 H N -3.123 115.889 119.070 -0.096 0.000 2.907 103 H HA 0.669 5.225 4.556 0.000 0.000 0.361 103 H C 0.506 175.718 175.328 -0.194 0.000 1.194 103 H CA -0.606 55.317 56.048 -0.209 0.000 1.152 103 H CB 1.773 31.360 29.762 -0.292 0.000 1.867 103 H HN 0.115 nan 8.280 nan 0.000 0.561 104 G N 0.520 109.084 108.800 -0.394 0.000 3.611 104 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 104 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 104 G C 0.239 175.066 174.900 -0.121 0.000 1.023 104 G CA 0.212 45.132 45.100 -0.299 0.000 0.887 104 G HN 0.968 nan 8.290 nan 0.000 0.420 105 S N 0.434 116.136 115.700 0.003 0.000 2.606 105 S HA 0.494 4.964 4.470 0.000 0.000 0.257 105 S C 0.864 175.527 174.600 0.106 0.000 1.327 105 S CA 0.852 59.169 58.200 0.195 0.000 0.984 105 S CB 1.565 65.032 63.200 0.445 0.000 0.941 105 S HN 0.384 nan 8.310 nan 0.000 0.576 106 E N -0.093 120.232 120.200 0.209 0.000 2.206 106 E HA 0.086 4.436 4.350 0.000 0.000 0.195 106 E C -0.130 176.471 176.600 0.002 0.000 0.935 106 E CA 0.301 56.770 56.400 0.116 0.000 0.875 106 E CB -0.067 29.661 29.700 0.046 0.000 0.841 106 E HN 0.741 nan 8.360 nan 0.000 0.477 107 H N 0.630 119.789 119.070 0.149 0.000 2.505 107 H HA 0.249 4.805 4.556 0.000 0.000 0.351 107 H C 0.038 175.463 175.328 0.163 0.000 1.151 107 H CA 0.267 56.379 56.048 0.108 0.000 1.339 107 H CB 1.266 31.107 29.762 0.131 0.000 1.483 107 H HN -0.034 nan 8.280 nan 0.000 0.558 108 T N -0.872 113.734 114.554 0.086 0.000 2.909 108 T HA 0.604 4.954 4.350 0.000 0.000 0.299 108 T C -1.095 173.501 174.700 -0.174 0.000 1.073 108 T CA -0.973 61.089 62.100 -0.063 0.000 0.999 108 T CB 0.925 69.721 68.868 -0.121 0.000 1.098 108 T HN 0.296 nan 8.240 nan 0.000 0.477 109 V N 2.386 122.169 119.914 -0.218 0.000 2.448 109 V HA 0.410 4.530 4.120 0.000 0.000 0.295 109 V C -0.233 175.743 176.094 -0.197 0.000 1.025 109 V CA -0.762 61.379 62.300 -0.266 0.000 0.859 109 V CB 0.969 32.656 31.823 -0.228 0.000 0.988 109 V HN 1.103 nan 8.190 nan 0.000 0.431 110 D N 4.040 124.324 120.400 -0.193 0.000 2.701 110 D HA -0.202 4.438 4.640 0.000 0.000 0.235 110 D C 1.392 177.648 176.300 -0.074 0.000 1.155 110 D CA 1.875 55.829 54.000 -0.077 0.000 0.649 110 D CB -1.109 39.671 40.800 -0.035 0.000 1.050 110 D HN 1.502 nan 8.370 nan 0.000 0.425 111 G N -2.435 106.303 108.800 -0.105 0.000 2.179 111 G HA2 -0.319 3.642 3.960 0.000 0.000 0.260 111 G HA3 -0.319 3.642 3.960 0.000 0.000 0.260 111 G C 0.388 175.203 174.900 -0.142 0.000 0.977 111 G CA 0.254 45.298 45.100 -0.093 0.000 0.641 111 G HN 0.615 nan 8.290 nan 0.000 0.533 112 V N 0.806 120.603 119.914 -0.193 0.000 2.407 112 V HA 0.565 4.685 4.120 0.000 0.000 0.278 112 V C 0.484 176.360 176.094 -0.362 0.000 1.037 112 V CA -0.326 61.798 62.300 -0.294 0.000 0.900 112 V CB 1.612 33.215 31.823 -0.368 0.000 0.983 112 V HN 0.313 nan 8.190 nan 0.000 0.459 113 K N 3.388 123.577 120.400 -0.353 0.000 2.221 113 K HA 0.569 4.889 4.320 0.000 0.000 0.258 113 K C -1.153 175.238 176.600 -0.348 0.000 0.944 113 K CA -0.501 55.623 56.287 -0.271 0.000 0.823 113 K CB 1.346 33.725 32.500 -0.201 0.000 1.113 113 K HN 0.537 nan 8.250 nan 0.000 0.431 114 Y N 0.375 120.585 120.300 -0.150 0.000 2.453 114 Y HA 0.275 4.825 4.550 0.000 0.000 0.344 114 Y C 1.390 177.270 175.900 -0.034 0.000 1.323 114 Y CA -0.039 58.014 58.100 -0.079 0.000 1.526 114 Y CB 0.618 39.064 38.460 -0.024 0.000 1.603 114 Y HN 0.710 nan 8.280 nan 0.000 0.563 115 A N 0.025 122.960 122.820 0.191 0.000 1.970 115 A HA 0.463 4.783 4.320 0.000 0.000 0.216 115 A C 0.741 178.415 177.584 0.150 0.000 1.170 115 A CA 1.414 53.512 52.037 0.102 0.000 0.645 115 A CB -0.561 18.494 19.000 0.092 0.000 0.816 115 A HN 0.718 nan 8.150 nan 0.000 0.447 116 A N -1.585 121.367 122.820 0.219 0.000 2.564 116 A HA 0.669 4.989 4.320 0.000 0.000 0.291 116 A C -1.135 176.600 177.584 0.251 0.000 1.102 116 A CA -0.362 51.832 52.037 0.262 0.000 0.660 116 A CB 0.731 19.898 19.000 0.279 0.000 1.283 116 A HN 0.180 nan 8.150 nan 0.000 0.430 117 E N -0.199 120.135 120.200 0.223 0.000 2.275 117 E HA 0.541 4.891 4.350 0.000 0.000 0.270 117 E C -2.016 174.594 176.600 0.016 0.000 0.882 117 E CA -0.639 55.821 56.400 0.100 0.000 0.758 117 E CB 1.943 31.703 29.700 0.099 0.000 1.195 117 E HN 0.628 nan 8.360 nan 0.000 0.419 118 L N 4.127 125.334 121.223 -0.027 0.000 2.309 118 L HA 0.434 4.774 4.340 0.000 0.000 0.282 118 L C -1.421 175.501 176.870 0.088 0.000 1.036 118 L CA -0.191 54.647 54.840 -0.004 0.000 0.806 118 L CB 1.148 43.183 42.059 -0.042 0.000 1.220 118 L HN 0.641 nan 8.230 nan 0.000 0.429 119 H N 5.372 124.445 119.070 0.004 0.000 2.646 119 H HA 0.484 5.040 4.556 0.000 0.000 0.328 119 H C -1.158 174.089 175.328 -0.135 0.000 0.998 119 H CA -0.870 55.140 56.048 -0.063 0.000 1.225 119 H CB 1.482 31.213 29.762 -0.053 0.000 1.457 119 H HN 0.414 nan 8.280 nan 0.000 0.505 120 L N 4.583 125.841 121.223 0.058 0.000 2.277 120 L HA 0.230 4.570 4.340 0.000 0.000 0.284 120 L C -0.404 176.420 176.870 -0.076 0.000 1.028 120 L CA -0.525 54.321 54.840 0.009 0.000 0.835 120 L CB 1.249 43.362 42.059 0.091 0.000 1.215 120 L HN 0.389 nan 8.230 nan 0.000 0.425 121 V N 3.238 123.093 119.914 -0.100 0.000 2.406 121 V HA 0.320 4.440 4.120 0.000 0.000 0.272 121 V C -0.235 175.795 176.094 -0.107 0.000 1.043 121 V CA -0.488 61.801 62.300 -0.017 0.000 0.915 121 V CB 0.440 32.371 31.823 0.181 0.000 0.988 121 V HN 0.651 nan 8.190 nan 0.000 0.466 122 H N 3.617 122.767 119.070 0.133 0.000 2.771 122 H HA 0.747 5.303 4.556 0.000 0.000 0.367 122 H C -0.587 175.039 175.328 0.497 0.000 1.172 122 H CA -0.742 55.450 56.048 0.239 0.000 1.186 122 H CB 1.686 31.527 29.762 0.133 0.000 1.790 122 H HN 0.753 nan 8.280 nan 0.000 0.556 123 W N 0.115 121.673 121.300 0.430 0.000 3.031 123 W HA 0.415 5.075 4.660 0.000 0.000 0.337 123 W C -1.121 175.391 176.519 -0.012 0.000 1.187 123 W CA -0.880 56.677 57.345 0.353 0.000 1.166 123 W CB 1.100 30.806 29.460 0.410 0.000 1.437 123 W HN 0.430 nan 8.180 nan 0.000 0.551 124 N N 3.332 121.924 118.700 -0.179 0.000 2.401 124 N HA 0.313 5.053 4.740 0.000 0.000 0.255 124 N C -2.285 173.046 175.510 -0.297 0.000 1.110 124 N CA -1.644 50.959 53.050 -0.746 0.000 0.949 124 N CB 0.723 38.788 38.487 -0.702 0.000 1.110 124 N HN -0.024 nan 8.380 nan 0.000 0.490 128 Y N 2.115 122.456 120.300 0.068 0.000 2.461 128 Y HA 0.211 4.761 4.550 0.000 0.000 0.277 128 Y C 0.754 176.756 175.900 0.170 0.000 1.182 128 Y CA -0.001 58.162 58.100 0.105 0.000 1.276 128 Y CB 0.505 39.026 38.460 0.103 0.000 1.087 128 Y HN 0.180 nan 8.280 nan 0.000 0.519 129 N N -0.301 118.604 118.700 0.341 0.000 2.896 129 N HA -0.170 4.570 4.740 0.000 0.000 0.198 129 N C 0.079 175.834 175.510 0.409 0.000 1.061 129 N CA 1.868 55.095 53.050 0.294 0.000 1.096 129 N CB -1.050 37.547 38.487 0.183 0.000 0.963 129 N HN 0.405 nan 8.380 nan 0.000 0.570 130 T N -3.210 111.580 114.554 0.394 0.000 4.128 130 T HA 0.307 4.657 4.350 0.000 0.000 0.376 130 T C 0.346 174.838 174.700 -0.347 0.000 1.109 130 T CA -0.068 62.028 62.100 -0.007 0.000 1.087 130 T CB -0.230 68.654 68.868 0.027 0.000 1.190 130 T HN 0.097 nan 8.240 nan 0.000 0.473 131 F N 3.676 122.973 119.950 -1.087 0.000 2.115 131 F HA -0.101 4.426 4.527 0.000 0.000 0.300 131 F C 2.281 177.819 175.800 -0.436 0.000 1.092 131 F CA 1.965 59.301 58.000 -1.107 0.000 1.245 131 F CB 0.064 38.384 39.000 -1.134 0.000 0.995 131 F HN 0.689 nan 8.300 nan 0.000 0.481 132 K N 0.390 120.521 120.400 -0.447 0.000 2.032 132 K HA -0.236 4.084 4.320 0.000 0.000 0.209 132 K C 2.007 178.413 176.600 -0.322 0.000 1.048 132 K CA 2.074 58.127 56.287 -0.390 0.000 0.927 132 K CB -0.268 32.123 32.500 -0.182 0.000 0.712 132 K HN 0.425 nan 8.250 nan 0.000 0.441 133 E N -0.423 119.654 120.200 -0.205 0.000 2.150 133 E HA -0.143 4.207 4.350 0.000 0.000 0.193 133 E C 1.814 178.304 176.600 -0.183 0.000 0.985 133 E CA 0.777 57.096 56.400 -0.134 0.000 0.814 133 E CB 0.000 29.687 29.700 -0.023 0.000 0.752 133 E HN 0.405 nan 8.360 nan 0.000 0.466 134 A N 1.015 123.737 122.820 -0.165 0.000 2.015 134 A HA -0.103 4.217 4.320 0.000 0.000 0.219 134 A C 2.069 179.507 177.584 -0.244 0.000 1.163 134 A CA 0.685 52.637 52.037 -0.143 0.000 0.646 134 A CB -0.461 18.651 19.000 0.187 0.000 0.806 134 A HN 0.155 nan 8.150 nan 0.000 0.448 135 L N -1.049 119.968 121.223 -0.343 0.000 2.450 135 L HA -0.136 4.204 4.340 0.000 0.000 0.224 135 L C 1.719 178.476 176.870 -0.188 0.000 1.149 135 L CA 1.135 55.807 54.840 -0.281 0.000 0.816 135 L CB -0.275 41.537 42.059 -0.412 0.000 0.932 135 L HN 0.331 nan 8.230 nan 0.000 0.449 136 K N -0.655 119.614 120.400 -0.218 0.000 2.437 136 K HA 0.103 4.423 4.320 0.000 0.000 0.198 136 K C -0.053 176.425 176.600 -0.203 0.000 1.024 136 K CA 0.005 56.186 56.287 -0.176 0.000 1.148 136 K CB 0.383 32.788 32.500 -0.159 0.000 0.860 136 K HN 0.166 nan 8.250 nan 0.000 0.515 137 Q N 0.137 119.778 119.800 -0.265 0.000 2.365 137 Q HA 0.176 4.516 4.340 0.000 0.000 0.269 137 Q C 0.303 176.234 176.000 -0.116 0.000 1.061 137 Q CA -0.399 55.238 55.803 -0.277 0.000 0.816 137 Q CB 1.805 30.127 28.738 -0.692 0.000 1.325 137 Q HN 0.156 nan 8.270 nan 0.000 0.446 138 R N 0.198 120.672 120.500 -0.043 0.000 2.293 138 R HA -0.108 4.232 4.340 0.000 0.000 0.219 138 R C 0.288 176.610 176.300 0.036 0.000 1.091 138 R CA 1.740 57.844 56.100 0.007 0.000 1.004 138 R CB -0.089 30.227 30.300 0.027 0.000 0.865 138 R HN 0.416 nan 8.270 nan 0.000 0.469 139 D N -0.885 119.565 120.400 0.083 0.000 2.571 139 D HA 0.117 4.757 4.640 0.000 0.000 0.239 139 D C 1.095 177.588 176.300 0.321 0.000 1.267 139 D CA -0.086 54.022 54.000 0.180 0.000 0.823 139 D CB 0.106 41.044 40.800 0.229 0.000 1.056 139 D HN 0.176 nan 8.370 nan 0.000 0.494 140 G N 0.490 109.400 108.800 0.184 0.000 2.402 140 G HA2 0.012 3.973 3.960 0.000 0.000 0.216 140 G HA3 0.012 3.973 3.960 0.000 0.000 0.216 140 G C 0.518 175.656 174.900 0.396 0.000 1.162 140 G CA 0.523 45.772 45.100 0.248 0.000 0.777 140 G HN 0.262 nan 8.290 nan 0.000 0.539 141 I N 0.299 121.031 120.570 0.269 0.000 2.648 141 I HA 0.661 4.831 4.170 0.000 0.000 0.304 141 I C 0.025 176.169 176.117 0.045 0.000 1.009 141 I CA -0.936 60.524 61.300 0.265 0.000 1.114 141 I CB 2.254 40.341 38.000 0.144 0.000 1.293 141 I HN 0.104 nan 8.210 nan 0.000 0.449 142 A N 5.004 127.821 122.820 -0.005 0.000 2.343 142 A HA 0.822 5.143 4.320 0.000 0.000 0.308 142 A C -1.406 176.006 177.584 -0.287 0.000 1.092 142 A CA -0.533 51.306 52.037 -0.330 0.000 0.751 142 A CB 1.293 19.906 19.000 -0.645 0.000 1.203 142 A HN 0.385 nan 8.150 nan 0.000 0.452 143 V N 4.581 124.169 119.914 -0.543 0.000 2.407 143 V HA 0.295 4.416 4.120 0.000 0.000 0.291 143 V C -0.340 175.518 176.094 -0.393 0.000 1.018 143 V CA -0.592 61.397 62.300 -0.519 0.000 0.842 143 V CB 1.400 32.541 31.823 -1.137 0.000 0.996 143 V HN 0.738 nan 8.190 nan 0.000 0.426 144 I N 4.301 124.709 120.570 -0.269 0.000 2.452 144 I HA 0.326 4.497 4.170 0.000 0.000 0.287 144 I C 1.004 177.040 176.117 -0.135 0.000 1.079 144 I CA 0.539 61.637 61.300 -0.337 0.000 1.387 144 I CB 0.756 38.498 38.000 -0.429 0.000 1.404 144 I HN 0.693 nan 8.210 nan 0.000 0.522 145 G N 7.521 116.255 108.800 -0.110 0.000 2.370 145 G HA2 0.684 4.644 3.960 0.000 0.000 0.317 145 G HA3 0.684 4.644 3.960 0.000 0.000 0.317 145 G C -0.550 174.203 174.900 -0.244 0.000 1.162 145 G CA -0.432 44.654 45.100 -0.025 0.000 0.922 145 G HN 0.521 nan 8.290 nan 0.000 0.454 146 I N 2.096 122.542 120.570 -0.206 0.000 2.406 146 I HA 0.353 4.524 4.170 0.000 0.000 0.290 146 I C -0.575 175.378 176.117 -0.272 0.000 0.999 146 I CA -0.688 60.470 61.300 -0.238 0.000 1.124 146 I CB 1.678 39.608 38.000 -0.116 0.000 1.289 146 I HN 0.235 nan 8.210 nan 0.000 0.441 147 F N 5.902 125.753 119.950 -0.166 0.000 2.380 147 F HA 0.445 4.973 4.527 0.000 0.000 0.325 147 F C -0.046 175.611 175.800 -0.238 0.000 1.136 147 F CA -0.366 57.454 58.000 -0.301 0.000 1.171 147 F CB 0.749 39.251 39.000 -0.831 0.000 1.230 147 F HN 0.168 nan 8.300 nan 0.000 0.554 148 L N 2.605 123.884 121.223 0.093 0.000 2.376 148 L HA 0.398 4.738 4.340 0.000 0.000 0.275 148 L C -0.436 176.537 176.870 0.170 0.000 0.987 148 L CA -0.619 54.255 54.840 0.057 0.000 0.828 148 L CB 1.707 43.768 42.059 0.003 0.000 1.249 148 L HN 0.553 nan 8.230 nan 0.000 0.409 149 K N 3.123 123.614 120.400 0.151 0.000 2.208 149 K HA 0.675 4.996 4.320 0.000 0.000 0.247 149 K C -0.830 175.820 176.600 0.082 0.000 0.953 149 K CA -0.820 55.581 56.287 0.191 0.000 0.837 149 K CB 2.117 34.753 32.500 0.227 0.000 1.131 149 K HN 0.216 nan 8.250 nan 0.000 0.431 150 I N 1.672 122.273 120.570 0.052 0.000 2.519 150 I HA 0.394 4.564 4.170 0.000 0.000 0.287 150 I C 0.831 176.932 176.117 -0.025 0.000 1.047 150 I CA 0.495 61.805 61.300 0.017 0.000 1.381 150 I CB 0.551 38.556 38.000 0.008 0.000 1.417 150 I HN 1.099 nan 8.210 nan 0.000 0.540 151 G N 5.592 114.362 108.800 -0.050 0.000 2.512 151 G HA2 0.152 4.113 3.960 0.000 0.000 0.186 151 G HA3 0.152 4.113 3.960 0.000 0.000 0.186 151 G C -0.613 174.201 174.900 -0.144 0.000 1.189 151 G CA -0.658 44.337 45.100 -0.175 0.000 0.994 151 G HN 0.513 nan 8.290 nan 0.000 0.506 152 H N 1.077 120.175 119.070 0.047 0.000 2.929 152 H HA 0.252 4.809 4.556 0.000 0.000 0.358 152 H C 0.700 176.067 175.328 0.065 0.000 1.111 152 H CA 0.895 56.972 56.048 0.050 0.000 1.409 152 H CB 0.989 30.778 29.762 0.044 0.000 1.373 152 H HN 0.695 nan 8.280 nan 0.000 0.610 153 E N 1.989 122.305 120.200 0.195 0.000 2.344 153 E HA -0.058 4.292 4.350 0.000 0.000 0.270 153 E C -0.155 176.545 176.600 0.168 0.000 1.021 153 E CA -0.495 56.001 56.400 0.159 0.000 0.887 153 E CB 0.378 30.155 29.700 0.129 0.000 0.997 153 E HN 0.408 nan 8.360 nan 0.000 0.429 154 N N 3.430 122.249 118.700 0.199 0.000 2.420 154 N HA 0.133 4.873 4.740 0.000 0.000 0.249 154 N C 0.631 176.279 175.510 0.230 0.000 1.033 154 N CA 0.227 53.405 53.050 0.214 0.000 0.944 154 N CB 1.309 39.946 38.487 0.250 0.000 1.113 154 N HN 0.766 nan 8.380 nan 0.000 0.502 155 G N 2.643 111.546 108.800 0.170 0.000 2.484 155 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 155 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 155 G C 1.252 176.263 174.900 0.185 0.000 1.130 155 G CA 0.368 45.559 45.100 0.151 0.000 0.784 155 G HN 0.520 nan 8.290 nan 0.000 0.543 156 E N 0.046 120.375 120.200 0.215 0.000 2.033 156 E HA 0.028 4.378 4.350 0.000 0.000 0.189 156 E C 1.881 178.722 176.600 0.400 0.000 0.979 156 E CA 0.310 56.861 56.400 0.250 0.000 0.802 156 E CB -0.477 29.336 29.700 0.189 0.000 0.763 156 E HN 0.394 nan 8.360 nan 0.000 0.449 157 F N 0.689 120.783 119.950 0.239 0.000 2.269 157 F HA -0.226 4.301 4.527 0.000 0.000 0.301 157 F C 2.211 178.201 175.800 0.317 0.000 1.082 157 F CA 1.086 59.264 58.000 0.297 0.000 1.360 157 F CB 0.210 39.339 39.000 0.215 0.000 1.041 157 F HN 0.082 nan 8.300 nan 0.000 0.512 158 Q N 1.064 120.981 119.800 0.194 0.000 2.124 158 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 158 Q C 1.990 178.013 176.000 0.038 0.000 0.977 158 Q CA 1.930 57.758 55.803 0.041 0.000 0.850 158 Q CB -0.457 28.336 28.738 0.090 0.000 0.901 158 Q HN 0.456 nan 8.270 nan 0.000 0.429 159 I N 0.432 121.112 120.570 0.182 0.000 2.113 159 I HA -0.285 3.885 4.170 0.000 0.000 0.242 159 I C 2.177 178.408 176.117 0.189 0.000 1.064 159 I CA 1.583 63.027 61.300 0.239 0.000 1.320 159 I CB -1.664 36.606 38.000 0.450 0.000 1.028 159 I HN 0.286 nan 8.210 nan 0.000 0.406 160 F N 1.850 121.786 119.950 -0.023 0.000 2.134 160 F HA -0.161 4.366 4.527 0.000 0.000 0.299 160 F C 2.358 177.945 175.800 -0.354 0.000 1.097 160 F CA 1.485 59.321 58.000 -0.272 0.000 1.264 160 F CB -0.541 38.259 39.000 -0.334 0.000 1.001 160 F HN -0.085 nan 8.300 nan 0.000 0.479 161 L N 0.167 120.978 121.223 -0.687 0.000 2.083 161 L HA -0.216 4.125 4.340 0.000 0.000 0.209 161 L C 1.966 178.552 176.870 -0.472 0.000 1.083 161 L CA 1.399 55.798 54.840 -0.734 0.000 0.752 161 L CB -0.966 40.799 42.059 -0.490 0.000 0.899 161 L HN 0.080 nan 8.230 nan 0.000 0.433 162 D N 0.385 120.620 120.400 -0.275 0.000 2.354 162 D HA -0.142 4.498 4.640 0.000 0.000 0.216 162 D C 1.915 178.104 176.300 -0.185 0.000 0.970 162 D CA 1.279 55.178 54.000 -0.169 0.000 0.905 162 D CB 0.171 40.932 40.800 -0.065 0.000 0.903 162 D HN 0.367 nan 8.370 nan 0.000 0.508 163 A N -0.047 122.598 122.820 -0.293 0.000 2.195 163 A HA 0.110 4.430 4.320 0.000 0.000 0.210 163 A C 2.189 179.561 177.584 -0.354 0.000 1.165 163 A CA -0.164 51.706 52.037 -0.278 0.000 0.806 163 A CB -0.162 18.630 19.000 -0.346 0.000 0.847 163 A HN 0.138 nan 8.150 nan 0.000 0.482 164 L N -0.190 120.762 121.223 -0.452 0.000 2.079 164 L HA -0.210 4.130 4.340 0.000 0.000 0.210 164 L C 1.768 178.499 176.870 -0.232 0.000 1.081 164 L CA 1.497 56.106 54.840 -0.384 0.000 0.752 164 L CB -0.726 41.081 42.059 -0.420 0.000 0.896 164 L HN 0.325 nan 8.230 nan 0.000 0.433 165 D N 0.650 120.935 120.400 -0.191 0.000 2.158 165 D HA -0.203 4.437 4.640 0.000 0.000 0.197 165 D C 1.939 178.176 176.300 -0.105 0.000 0.995 165 D CA 1.322 55.246 54.000 -0.127 0.000 0.846 165 D CB -0.122 40.615 40.800 -0.104 0.000 0.941 165 D HN 0.365 nan 8.370 nan 0.000 0.456 166 K N 0.246 120.579 120.400 -0.112 0.000 2.555 166 K HA 0.043 4.363 4.320 0.000 0.000 0.193 166 K C 1.206 177.755 176.600 -0.086 0.000 1.032 166 K CA 0.399 56.634 56.287 -0.086 0.000 1.004 166 K CB 0.165 32.618 32.500 -0.078 0.000 0.804 166 K HN 0.374 nan 8.250 nan 0.000 0.496 167 I N -3.550 116.958 120.570 -0.103 0.000 2.944 167 I HA 0.186 4.356 4.170 0.000 0.000 0.330 167 I C 0.417 176.491 176.117 -0.071 0.000 1.482 167 I CA -0.690 60.559 61.300 -0.085 0.000 0.880 167 I CB 0.645 38.583 38.000 -0.102 0.000 1.728 167 I HN -0.226 nan 8.210 nan 0.000 0.561 168 K N 1.400 121.762 120.400 -0.064 0.000 2.074 168 K HA -0.067 4.253 4.320 0.000 0.000 0.209 168 K C 1.052 177.638 176.600 -0.024 0.000 1.048 168 K CA 2.008 58.266 56.287 -0.048 0.000 0.926 168 K CB -0.273 32.200 32.500 -0.045 0.000 0.713 168 K HN 0.740 nan 8.250 nan 0.000 0.444 169 T N -1.161 113.379 114.554 -0.023 0.000 2.952 169 T HA 0.247 4.597 4.350 0.000 0.000 0.286 169 T C -0.361 174.330 174.700 -0.015 0.000 1.024 169 T CA -1.152 60.940 62.100 -0.013 0.000 1.029 169 T CB 2.005 70.865 68.868 -0.013 0.000 1.094 169 T HN -0.014 nan 8.240 nan 0.000 0.515 170 K N 0.127 120.519 120.400 -0.013 0.000 2.484 170 K HA 0.324 4.644 4.320 0.000 0.000 0.280 170 K C 1.390 177.975 176.600 -0.025 0.000 1.013 170 K CA 1.226 57.500 56.287 -0.021 0.000 1.029 170 K CB -0.632 31.851 32.500 -0.027 0.000 0.902 170 K HN 1.093 nan 8.250 nan 0.000 0.481 171 G N 3.086 111.869 108.800 -0.028 0.000 2.279 171 G HA2 -0.211 3.749 3.960 0.000 0.000 0.223 171 G HA3 -0.211 3.749 3.960 0.000 0.000 0.223 171 G C -0.258 174.625 174.900 -0.028 0.000 1.015 171 G CA -0.201 44.882 45.100 -0.028 0.000 0.621 171 G HN 0.567 nan 8.290 nan 0.000 0.506 172 K N 1.365 121.747 120.400 -0.030 0.000 2.397 172 K HA 0.446 4.767 4.320 0.000 0.000 0.265 172 K C 0.371 176.947 176.600 -0.040 0.000 0.982 172 K CA 0.701 56.967 56.287 -0.035 0.000 0.931 172 K CB 0.833 33.308 32.500 -0.041 0.000 0.943 172 K HN 0.743 nan 8.250 nan 0.000 0.501 173 E N -0.608 119.567 120.200 -0.042 0.000 2.481 173 E HA 0.457 4.807 4.350 0.000 0.000 0.301 173 E C -2.031 174.546 176.600 -0.038 0.000 0.948 173 E CA -0.455 55.918 56.400 -0.044 0.000 0.804 173 E CB 1.262 30.941 29.700 -0.035 0.000 1.265 173 E HN 0.594 nan 8.360 nan 0.000 0.406 174 A N 4.268 127.063 122.820 -0.042 0.000 2.515 174 A HA 0.810 5.130 4.320 0.000 0.000 0.296 174 A C -2.850 174.738 177.584 0.007 0.000 1.094 174 A CA -1.645 50.379 52.037 -0.022 0.000 0.718 174 A CB 1.660 20.642 19.000 -0.029 0.000 1.307 174 A HN 0.400 nan 8.150 nan 0.000 0.408 175 P HA 0.354 nan 4.420 nan 0.000 0.268 175 P C -1.193 176.183 177.300 0.127 0.000 1.204 175 P CA 0.637 63.762 63.100 0.042 0.000 0.768 175 P CB 0.042 31.753 31.700 0.018 0.000 0.842 176 F N 3.421 123.316 119.950 -0.092 0.000 2.941 176 F HA 0.344 4.871 4.527 0.000 0.000 0.359 176 F C -0.457 175.285 175.800 -0.097 0.000 1.231 176 F CA -0.049 57.891 58.000 -0.100 0.000 1.089 176 F CB 0.771 39.685 39.000 -0.142 0.000 1.407 176 F HN 0.258 nan 8.300 nan 0.000 0.538 177 T N 0.334 114.646 114.554 -0.404 0.000 2.883 177 T HA 0.474 4.825 4.350 0.000 0.000 0.284 177 T C -0.511 174.015 174.700 -0.291 0.000 1.041 177 T CA -1.085 60.849 62.100 -0.277 0.000 1.007 177 T CB 1.784 70.572 68.868 -0.134 0.000 1.220 177 T HN 0.488 nan 8.240 nan 0.000 0.552 178 K N 0.178 120.498 120.400 -0.134 0.000 4.040 178 K HA -0.190 4.130 4.320 0.000 0.000 0.279 178 K C -1.261 175.326 176.600 -0.021 0.000 0.890 178 K CA 0.335 56.584 56.287 -0.064 0.000 0.782 178 K CB -1.765 30.701 32.500 -0.056 0.000 1.613 178 K HN 0.621 nan 8.250 nan 0.000 0.440 179 F N 1.619 121.491 119.950 -0.131 0.000 2.689 179 F HA 0.218 4.745 4.527 0.000 0.000 0.332 179 F C -1.176 174.725 175.800 0.168 0.000 1.209 179 F CA -1.211 56.773 58.000 -0.026 0.000 1.028 179 F CB 1.365 40.289 39.000 -0.126 0.000 1.291 179 F HN 0.093 nan 8.300 nan 0.000 0.500 180 D N 8.563 128.668 120.400 -0.492 0.000 2.412 180 D HA 0.352 4.993 4.640 0.000 0.000 0.224 180 D C -1.856 174.143 176.300 -0.502 0.000 1.093 180 D CA -2.518 51.331 54.000 -0.253 0.000 0.850 180 D CB 2.024 42.740 40.800 -0.140 0.000 1.046 180 D HN 0.290 nan 8.370 nan 0.000 0.507 181 P HA -0.108 nan 4.420 nan 0.000 0.234 181 P C 0.956 178.062 177.300 -0.322 0.000 1.167 181 P CA 0.469 63.511 63.100 -0.098 0.000 0.763 181 P CB 0.139 31.900 31.700 0.103 0.000 0.835 182 S N -0.071 115.370 115.700 -0.431 0.000 2.481 182 S HA -0.070 4.400 4.470 0.000 0.000 0.231 182 S C 1.892 176.050 174.600 -0.737 0.000 0.996 182 S CA 0.903 58.382 58.200 -1.202 0.000 0.942 182 S CB -1.313 61.357 63.200 -0.883 0.000 0.768 182 S HN 0.282 nan 8.310 nan 0.000 0.520 183 S N 0.801 116.258 115.700 -0.404 0.000 2.607 183 S HA 0.255 4.725 4.470 0.000 0.000 0.224 183 S C 1.291 175.832 174.600 -0.098 0.000 0.969 183 S CA 0.014 58.082 58.200 -0.220 0.000 0.927 183 S CB -0.586 62.495 63.200 -0.198 0.000 0.772 183 S HN 0.571 nan 8.310 nan 0.000 0.533 184 L N -0.477 120.688 121.223 -0.097 0.000 2.575 184 L HA 0.400 4.741 4.340 0.000 0.000 0.228 184 L C 0.078 177.077 176.870 0.214 0.000 1.075 184 L CA -0.343 54.546 54.840 0.081 0.000 0.867 184 L CB -0.092 42.033 42.059 0.110 0.000 1.097 184 L HN 0.228 nan 8.230 nan 0.000 0.485 185 F N 2.596 122.555 119.950 0.016 0.000 2.628 185 F HA 0.088 4.615 4.527 0.000 0.000 0.362 185 F C -1.352 174.452 175.800 0.007 0.000 1.148 185 F CA -2.814 55.203 58.000 0.029 0.000 1.352 185 F CB -0.816 38.217 39.000 0.056 0.000 1.081 185 F HN -0.055 nan 8.300 nan 0.000 0.605 186 P HA 0.270 nan 4.420 nan 0.000 0.278 186 P C 0.041 177.371 177.300 0.050 0.000 1.266 186 P CA -0.215 62.934 63.100 0.081 0.000 0.807 186 P CB 0.902 32.622 31.700 0.034 0.000 1.094 187 A N 1.077 123.906 122.820 0.014 0.000 1.849 187 A HA -0.123 4.197 4.320 0.000 0.000 0.217 187 A C 1.554 179.110 177.584 -0.047 0.000 1.202 187 A CA 1.864 53.892 52.037 -0.015 0.000 0.629 187 A CB -1.420 17.568 19.000 -0.020 0.000 0.834 187 A HN 0.638 nan 8.150 nan 0.000 0.447 188 S N -1.089 114.574 115.700 -0.062 0.000 2.576 188 S HA 0.327 4.797 4.470 0.000 0.000 0.276 188 S C 0.773 175.316 174.600 -0.095 0.000 1.339 188 S CA -0.457 57.682 58.200 -0.101 0.000 1.039 188 S CB 0.268 63.385 63.200 -0.138 0.000 0.902 188 S HN 0.391 nan 8.310 nan 0.000 0.516 189 R N 1.733 122.164 120.500 -0.115 0.000 2.565 189 R HA 0.179 4.520 4.340 0.000 0.000 0.347 189 R C -0.846 175.528 176.300 0.123 0.000 1.010 189 R CA -0.367 55.698 56.100 -0.059 0.000 1.126 189 R CB 0.029 30.089 30.300 -0.401 0.000 1.331 189 R HN 0.586 nan 8.270 nan 0.000 0.552 190 D N 1.795 122.161 120.400 -0.057 0.000 2.423 190 D HA 0.050 4.690 4.640 0.000 0.000 0.238 190 D C 0.083 176.331 176.300 -0.087 0.000 1.142 190 D CA 0.806 54.730 54.000 -0.126 0.000 0.884 190 D CB 0.415 40.863 40.800 -0.587 0.000 1.199 190 D HN 0.090 nan 8.370 nan 0.000 0.438 191 Y N -1.767 118.482 120.300 -0.084 0.000 2.571 191 Y HA 0.530 5.080 4.550 0.000 0.000 0.341 191 Y C -1.144 174.767 175.900 0.019 0.000 1.076 191 Y CA -1.548 56.497 58.100 -0.092 0.000 1.029 191 Y CB 0.738 39.211 38.460 0.022 0.000 1.308 191 Y HN 0.251 nan 8.280 nan 0.000 0.461 192 W N 1.170 122.691 121.300 0.368 0.000 2.359 192 W HA 0.607 5.267 4.660 0.000 0.000 0.344 192 W C -0.368 176.351 176.519 0.333 0.000 1.170 192 W CA -0.545 56.958 57.345 0.263 0.000 1.296 192 W CB 1.968 31.568 29.460 0.233 0.000 1.197 192 W HN 0.717 nan 8.180 nan 0.000 0.618 193 T N 1.759 116.622 114.554 0.516 0.000 2.993 193 T HA 0.584 4.934 4.350 0.000 0.000 0.312 193 T C -1.625 173.329 174.700 0.424 0.000 1.115 193 T CA -0.300 62.056 62.100 0.427 0.000 1.027 193 T CB 1.114 70.210 68.868 0.381 0.000 1.116 193 T HN 0.379 nan 8.240 nan 0.000 0.464 194 Y N 1.150 121.584 120.300 0.223 0.000 2.713 194 Y HA 0.686 5.236 4.550 0.000 0.000 0.335 194 Y C -1.501 174.539 175.900 0.235 0.000 1.222 194 Y CA -1.220 56.989 58.100 0.181 0.000 1.061 194 Y CB 1.078 39.618 38.460 0.133 0.000 1.314 194 Y HN 0.563 nan 8.280 nan 0.000 0.453 195 Q N 1.145 120.991 119.800 0.076 0.000 2.256 195 Q HA 0.702 5.042 4.340 0.000 0.000 0.257 195 Q C -0.419 175.638 176.000 0.094 0.000 0.936 195 Q CA -0.254 55.550 55.803 0.002 0.000 0.903 195 Q CB 2.150 30.929 28.738 0.068 0.000 1.263 195 Q HN 1.038 nan 8.270 nan 0.000 0.440 196 G N 0.421 109.290 108.800 0.116 0.000 2.933 196 G HA2 0.558 4.518 3.960 0.000 0.000 0.203 196 G HA3 0.558 4.518 3.960 0.000 0.000 0.203 196 G C -1.020 174.022 174.900 0.236 0.000 1.170 196 G CA 0.079 45.349 45.100 0.282 0.000 0.880 196 G HN 0.634 nan 8.290 nan 0.000 0.573 197 S N -1.437 114.462 115.700 0.332 0.000 2.911 197 S HA 0.793 5.263 4.470 0.000 0.000 0.319 197 S C -1.148 173.596 174.600 0.239 0.000 1.154 197 S CA -0.711 57.624 58.200 0.224 0.000 0.857 197 S CB 1.212 64.542 63.200 0.218 0.000 1.279 197 S HN 0.366 nan 8.310 nan 0.000 0.593 198 F N 1.407 121.461 119.950 0.173 0.000 2.382 198 F HA 0.392 4.919 4.527 0.000 0.000 0.331 198 F C 2.047 177.964 175.800 0.195 0.000 1.121 198 F CA 0.298 58.408 58.000 0.184 0.000 1.183 198 F CB 1.538 40.572 39.000 0.057 0.000 1.207 198 F HN 0.857 nan 8.300 nan 0.000 0.555 199 T N -2.910 111.909 114.554 0.442 0.000 3.107 199 T HA 0.124 4.474 4.350 0.000 0.000 0.249 199 T C 0.245 175.135 174.700 0.316 0.000 1.096 199 T CA 0.237 62.549 62.100 0.353 0.000 1.012 199 T CB -0.791 68.266 68.868 0.315 0.000 0.977 199 T HN 0.569 nan 8.240 nan 0.000 0.527 200 T N -0.369 114.248 114.554 0.105 0.000 2.876 200 T HA 0.597 4.947 4.350 0.000 0.000 0.289 200 T C -3.403 170.775 174.700 -0.870 0.000 1.014 200 T CA -2.507 59.268 62.100 -0.542 0.000 0.986 200 T CB 1.665 70.332 68.868 -0.336 0.000 1.021 200 T HN -0.224 nan 8.240 nan 0.000 0.458 201 P HA 0.106 nan 4.420 nan 0.000 0.259 201 P C -2.109 174.550 177.300 -1.068 0.000 1.163 201 P CA -0.590 61.502 63.100 -1.681 0.000 0.760 201 P CB -0.057 29.775 31.700 -3.113 0.000 0.762 202 P HA 0.192 nan 4.420 nan 0.000 0.268 202 P C -0.714 176.445 177.300 -0.235 0.000 1.329 202 P CA 0.012 62.846 63.100 -0.442 0.000 0.899 202 P CB -0.067 31.564 31.700 -0.114 0.000 1.378 203 C N -0.317 118.861 119.300 -0.204 0.000 4.484 203 C HA -0.119 4.341 4.460 0.000 0.000 0.308 203 C C 0.369 175.427 174.990 0.114 0.000 1.291 203 C CA -0.337 58.700 59.018 0.030 0.000 2.078 203 C CB -3.170 24.583 27.740 0.022 0.000 1.257 203 C HN 0.340 nan 8.230 nan 0.000 0.736 204 E N 0.968 121.259 120.200 0.152 0.000 2.384 204 E HA 0.246 4.596 4.350 0.000 0.000 0.266 204 E C 0.598 177.313 176.600 0.190 0.000 1.012 204 E CA 0.410 56.896 56.400 0.144 0.000 0.901 204 E CB 0.454 30.214 29.700 0.101 0.000 0.967 204 E HN 0.542 nan 8.360 nan 0.000 0.435 205 E N 2.557 122.823 120.200 0.109 0.000 1.979 205 E HA 0.079 4.429 4.350 0.000 0.000 0.285 205 E C -0.278 176.355 176.600 0.055 0.000 1.188 205 E CA -0.096 56.361 56.400 0.094 0.000 1.214 205 E CB -0.292 29.457 29.700 0.082 0.000 1.210 205 E HN 0.577 nan 8.360 nan 0.000 0.477 206 C N -0.370 118.956 119.300 0.045 0.000 3.226 206 C HA 0.480 4.941 4.460 0.000 0.000 0.258 206 C C 0.063 175.017 174.990 -0.060 0.000 1.688 206 C CA -0.716 58.306 59.018 0.007 0.000 1.774 206 C CB -1.248 26.509 27.740 0.030 0.000 3.167 206 C HN 0.285 nan 8.230 nan 0.000 0.509 207 I N 1.977 122.454 120.570 -0.155 0.000 2.339 207 I HA 0.387 4.557 4.170 0.000 0.000 0.290 207 I C -0.006 175.899 176.117 -0.353 0.000 0.994 207 I CA -0.399 60.658 61.300 -0.405 0.000 1.191 207 I CB 1.709 39.240 38.000 -0.780 0.000 1.343 207 I HN 0.061 nan 8.210 nan 0.000 0.458 208 V N 5.881 125.595 119.914 -0.333 0.000 2.408 208 V HA 0.172 4.292 4.120 0.000 0.000 0.267 208 V C -0.505 175.321 176.094 -0.447 0.000 1.047 208 V CA -0.592 61.532 62.300 -0.294 0.000 0.937 208 V CB -0.022 31.682 31.823 -0.199 0.000 0.999 208 V HN 0.595 nan 8.190 nan 0.000 0.472 209 W N 5.020 126.086 121.300 -0.391 0.000 2.438 209 W HA 0.687 5.347 4.660 0.000 0.000 0.324 209 W C -0.464 175.906 176.519 -0.249 0.000 1.119 209 W CA -0.537 56.572 57.345 -0.393 0.000 1.221 209 W CB 1.304 30.400 29.460 -0.606 0.000 1.253 209 W HN 0.354 nan 8.180 nan 0.000 0.555 210 L N 4.876 126.083 121.223 -0.027 0.000 2.442 210 L HA 0.369 4.709 4.340 0.000 0.000 0.261 210 L C -0.794 176.030 176.870 -0.076 0.000 1.000 210 L CA -0.258 54.494 54.840 -0.148 0.000 0.882 210 L CB 0.486 42.168 42.059 -0.627 0.000 1.207 210 L HN 0.231 nan 8.230 nan 0.000 0.443 211 L N 3.891 125.204 121.223 0.150 0.000 2.264 211 L HA 0.461 4.802 4.340 0.000 0.000 0.289 211 L C -0.202 176.772 176.870 0.174 0.000 1.044 211 L CA -0.366 54.547 54.840 0.122 0.000 0.807 211 L CB 1.025 43.222 42.059 0.229 0.000 1.192 211 L HN 0.384 nan 8.230 nan 0.000 0.425 212 L N 3.967 125.181 121.223 -0.015 0.000 2.380 212 L HA 0.150 4.490 4.340 0.000 0.000 0.273 212 L C 1.489 178.357 176.870 -0.004 0.000 1.138 212 L CA -0.103 54.709 54.840 -0.046 0.000 0.832 212 L CB 0.862 42.868 42.059 -0.088 0.000 1.124 212 L HN 0.738 nan 8.230 nan 0.000 0.454 213 K N 2.535 122.724 120.400 -0.352 0.000 2.217 213 K HA -0.065 4.255 4.320 0.000 0.000 0.202 213 K C 0.538 177.094 176.600 -0.073 0.000 1.051 213 K CA 0.820 56.847 56.287 -0.434 0.000 0.952 213 K CB 0.357 32.214 32.500 -1.072 0.000 0.736 213 K HN 0.670 nan 8.250 nan 0.000 0.453 214 E N 1.976 122.118 120.200 -0.097 0.000 2.175 214 E HA 0.240 4.590 4.350 0.000 0.000 0.278 214 E C -2.478 174.124 176.600 0.005 0.000 0.969 214 E CA -2.792 53.587 56.400 -0.035 0.000 0.796 214 E CB 1.379 31.039 29.700 -0.066 0.000 1.104 214 E HN 0.037 nan 8.360 nan 0.000 0.395 215 P HA 0.111 nan 4.420 nan 0.000 0.277 215 P C -0.499 176.804 177.300 0.005 0.000 1.240 215 P CA -0.376 62.714 63.100 -0.017 0.000 0.798 215 P CB 0.766 32.435 31.700 -0.051 0.000 0.979 216 M N 0.444 120.039 119.600 -0.009 0.000 2.249 216 M HA 0.462 4.942 4.480 0.000 0.000 0.351 216 M C -0.053 176.241 176.300 -0.009 0.000 1.180 216 M CA -0.188 55.109 55.300 -0.006 0.000 1.127 216 M CB 0.653 33.233 32.600 -0.033 0.000 1.546 216 M HN 0.254 nan 8.290 nan 0.000 0.461 217 T N 1.021 115.586 114.554 0.018 0.000 2.875 217 T HA 0.762 5.112 4.350 0.000 0.000 0.284 217 T C -0.201 174.516 174.700 0.028 0.000 0.995 217 T CA -0.724 61.396 62.100 0.033 0.000 1.060 217 T CB 1.466 70.371 68.868 0.062 0.000 0.967 217 T HN 0.647 nan 8.240 nan 0.000 0.476 218 V N 1.361 121.295 119.914 0.033 0.000 3.188 218 V HA 0.692 4.812 4.120 0.000 0.000 0.305 218 V C 0.220 176.361 176.094 0.079 0.000 1.232 218 V CA -1.151 61.192 62.300 0.072 0.000 1.043 218 V CB 2.243 34.081 31.823 0.024 0.000 1.068 218 V HN 1.258 nan 8.190 nan 0.000 0.439 219 S N 0.376 116.141 115.700 0.110 0.000 2.693 219 S HA 0.377 4.847 4.470 0.000 0.000 0.276 219 S C 0.940 175.581 174.600 0.067 0.000 1.192 219 S CA 0.128 58.374 58.200 0.076 0.000 0.994 219 S CB 1.507 64.758 63.200 0.086 0.000 1.012 219 S HN 0.652 nan 8.310 nan 0.000 0.550 220 S N 0.742 116.468 115.700 0.043 0.000 2.406 220 S HA -0.065 4.405 4.470 0.000 0.000 0.228 220 S C 1.202 175.821 174.600 0.031 0.000 1.020 220 S CA 0.980 59.200 58.200 0.033 0.000 0.965 220 S CB -0.598 62.614 63.200 0.021 0.000 0.798 220 S HN 0.762 nan 8.310 nan 0.000 0.488 221 D N 1.861 122.282 120.400 0.035 0.000 2.149 221 D HA -0.122 4.519 4.640 0.000 0.000 0.198 221 D C 2.089 178.403 176.300 0.024 0.000 0.990 221 D CA 1.136 55.151 54.000 0.024 0.000 0.839 221 D CB -0.285 40.532 40.800 0.029 0.000 0.948 221 D HN 0.492 nan 8.370 nan 0.000 0.460 222 Q N -0.745 119.092 119.800 0.062 0.000 2.083 222 Q HA -0.025 4.315 4.340 0.000 0.000 0.198 222 Q C 2.121 178.167 176.000 0.077 0.000 0.969 222 Q CA 0.646 56.504 55.803 0.092 0.000 0.838 222 Q CB 0.016 28.887 28.738 0.221 0.000 0.900 222 Q HN 0.199 nan 8.270 nan 0.000 0.436 223 M N 0.209 119.852 119.600 0.071 0.000 2.159 223 M HA -0.103 4.377 4.480 0.000 0.000 0.263 223 M C 2.264 178.524 176.300 -0.066 0.000 1.063 223 M CA 1.375 56.687 55.300 0.018 0.000 1.110 223 M CB -1.141 31.477 32.600 0.030 0.000 1.374 223 M HN 0.234 nan 8.290 nan 0.000 0.411 224 A N 0.004 122.800 122.820 -0.039 0.000 1.902 224 A HA -0.221 4.099 4.320 0.000 0.000 0.217 224 A C 2.233 179.758 177.584 -0.098 0.000 1.181 224 A CA 2.166 54.171 52.037 -0.054 0.000 0.623 224 A CB -0.601 18.385 19.000 -0.023 0.000 0.818 224 A HN 0.368 nan 8.150 nan 0.000 0.443 225 K N -0.368 119.973 120.400 -0.098 0.000 2.103 225 K HA -0.125 4.195 4.320 0.000 0.000 0.207 225 K C 1.663 178.129 176.600 -0.223 0.000 1.048 225 K CA 1.532 57.737 56.287 -0.137 0.000 0.930 225 K CB -0.653 31.769 32.500 -0.130 0.000 0.716 225 K HN 0.315 nan 8.250 nan 0.000 0.444 226 L N 1.604 122.653 121.223 -0.291 0.000 2.083 226 L HA -0.083 4.257 4.340 0.000 0.000 0.209 226 L C 1.392 177.796 176.870 -0.778 0.000 1.083 226 L CA 1.734 56.242 54.840 -0.553 0.000 0.752 226 L CB -0.344 41.368 42.059 -0.579 0.000 0.899 226 L HN 0.300 nan 8.230 nan 0.000 0.433 227 R N -1.375 118.800 120.500 -0.542 0.000 2.721 227 R HA 0.204 4.544 4.340 0.000 0.000 0.296 227 R C 0.928 177.189 176.300 -0.066 0.000 1.174 227 R CA 0.718 56.656 56.100 -0.270 0.000 1.129 227 R CB -0.556 29.692 30.300 -0.086 0.000 1.316 227 R HN 0.383 nan 8.270 nan 0.000 0.571 228 S N -0.519 115.117 115.700 -0.106 0.000 2.559 228 S HA 0.209 4.679 4.470 0.000 0.000 0.226 228 S C 0.634 175.214 174.600 -0.033 0.000 1.000 228 S CA -0.635 57.535 58.200 -0.051 0.000 0.948 228 S CB 0.171 63.327 63.200 -0.073 0.000 0.870 228 S HN 0.239 nan 8.310 nan 0.000 0.497 229 L N 1.737 122.943 121.223 -0.028 0.000 2.464 229 L HA 0.426 4.767 4.340 0.000 0.000 0.264 229 L C -0.139 176.770 176.870 0.065 0.000 1.199 229 L CA -0.457 54.390 54.840 0.012 0.000 0.818 229 L CB 0.800 42.890 42.059 0.051 0.000 1.102 229 L HN 0.260 nan 8.230 nan 0.000 0.473 230 L N 0.700 121.951 121.223 0.047 0.000 2.325 230 L HA 0.265 4.605 4.340 0.000 0.000 0.278 230 L C 0.962 177.864 176.870 0.053 0.000 1.023 230 L CA -0.205 54.664 54.840 0.050 0.000 0.811 230 L CB 2.025 44.098 42.059 0.023 0.000 1.249 230 L HN 0.769 nan 8.230 nan 0.000 0.431 231 S N -1.018 114.714 115.700 0.054 0.000 2.458 231 S HA 0.003 4.473 4.470 0.000 0.000 0.223 231 S C 0.859 175.465 174.600 0.011 0.000 1.019 231 S CA 0.001 58.222 58.200 0.035 0.000 0.937 231 S CB -0.089 63.136 63.200 0.043 0.000 0.788 231 S HN 0.682 nan 8.310 nan 0.000 0.511 232 S N 1.932 117.642 115.700 0.015 0.000 2.600 232 S HA 0.680 5.150 4.470 0.000 0.000 0.265 232 S C 0.305 174.903 174.600 -0.003 0.000 1.325 232 S CA -0.476 57.727 58.200 0.005 0.000 1.002 232 S CB 0.519 63.725 63.200 0.010 0.000 0.921 232 S HN 0.662 nan 8.310 nan 0.000 0.554 233 A N 0.491 123.306 122.820 -0.008 0.000 2.366 233 A HA 0.298 4.619 4.320 0.000 0.000 0.249 233 A C 1.242 178.820 177.584 -0.010 0.000 1.084 233 A CA 0.003 52.033 52.037 -0.012 0.000 0.794 233 A CB -0.410 18.582 19.000 -0.014 0.000 1.034 233 A HN 1.101 nan 8.150 nan 0.000 0.491 234 E N 0.731 120.923 120.200 -0.012 0.000 2.169 234 E HA -0.254 4.097 4.350 0.000 0.000 0.202 234 E C 0.180 176.774 176.600 -0.009 0.000 1.016 234 E CA 1.721 58.114 56.400 -0.012 0.000 0.817 234 E CB -0.152 29.539 29.700 -0.014 0.000 0.736 234 E HN 0.750 nan 8.360 nan 0.000 0.462 235 N N 0.688 119.382 118.700 -0.008 0.000 2.776 235 N HA 0.221 4.962 4.740 0.000 0.000 0.245 235 N C -1.345 174.162 175.510 -0.005 0.000 1.121 235 N CA -0.240 52.806 53.050 -0.007 0.000 0.852 235 N CB 1.138 39.620 38.487 -0.007 0.000 1.142 235 N HN 0.104 nan 8.380 nan 0.000 0.514 236 E N 0.267 120.465 120.200 -0.003 0.000 2.417 236 E HA 0.273 4.623 4.350 0.000 0.000 0.280 236 E C -3.077 173.524 176.600 0.002 0.000 1.112 236 E CA -1.541 54.859 56.400 -0.001 0.000 0.863 236 E CB 1.251 30.950 29.700 -0.001 0.000 1.346 236 E HN 0.213 nan 8.360 nan 0.000 0.443 237 P HA 0.078 nan 4.420 nan 0.000 0.261 237 P C -2.429 174.878 177.300 0.012 0.000 1.203 237 P CA -0.714 62.391 63.100 0.008 0.000 0.767 237 P CB -0.274 31.431 31.700 0.008 0.000 0.785 238 P HA -0.038 nan 4.420 nan 0.000 0.260 238 P C -0.695 176.621 177.300 0.026 0.000 1.207 238 P CA 0.479 63.589 63.100 0.017 0.000 0.780 238 P CB 0.353 32.061 31.700 0.013 0.000 0.789 239 V N 6.996 126.929 119.914 0.032 0.000 2.370 239 V HA 0.293 4.414 4.120 0.000 0.000 0.283 239 V C -2.101 174.029 176.094 0.058 0.000 1.023 239 V CA -2.319 60.009 62.300 0.046 0.000 0.857 239 V CB 1.477 33.329 31.823 0.049 0.000 0.985 239 V HN 0.407 nan 8.190 nan 0.000 0.443 240 P HA 0.159 nan 4.420 nan 0.000 0.275 240 P C -0.467 176.908 177.300 0.125 0.000 1.227 240 P CA -0.458 62.696 63.100 0.090 0.000 0.781 240 P CB 0.628 32.381 31.700 0.087 0.000 0.906 241 L N 5.202 126.527 121.223 0.169 0.000 2.395 241 L HA 0.032 4.372 4.340 0.000 0.000 0.268 241 L C 1.078 178.167 176.870 0.365 0.000 1.223 241 L CA 0.230 55.210 54.840 0.232 0.000 1.093 241 L CB -0.831 41.412 42.059 0.305 0.000 1.349 241 L HN 0.200 nan 8.230 nan 0.000 0.427 242 V N 0.807 120.868 119.914 0.245 0.000 2.407 242 V HA 0.206 4.326 4.120 0.000 0.000 0.245 242 V C 0.837 177.120 176.094 0.315 0.000 1.041 242 V CA 1.046 63.520 62.300 0.290 0.000 1.040 242 V CB -0.506 31.436 31.823 0.199 0.000 0.671 242 V HN 0.799 nan 8.190 nan 0.000 0.455 243 S N 1.380 117.103 115.700 0.038 0.000 2.543 243 S HA 0.598 5.068 4.470 0.000 0.000 0.273 243 S C -0.982 173.250 174.600 -0.615 0.000 1.152 243 S CA -0.124 57.993 58.200 -0.137 0.000 0.910 243 S CB 1.571 64.865 63.200 0.157 0.000 1.105 243 S HN 0.805 nan 8.310 nan 0.000 0.465 244 N N 1.835 120.045 118.700 -0.817 0.000 2.628 244 N HA 0.251 4.991 4.740 0.000 0.000 0.299 244 N C -0.596 174.673 175.510 -0.402 0.000 1.834 244 N CA -0.672 51.537 53.050 -1.403 0.000 0.871 244 N CB 0.119 37.916 38.487 -1.151 0.000 1.377 244 N HN 0.809 nan 8.380 nan 0.000 0.493 245 W N -0.112 121.099 121.300 -0.150 0.000 2.570 245 W HA 0.633 5.293 4.660 0.000 0.000 0.337 245 W C -0.500 176.149 176.519 0.217 0.000 1.067 245 W CA -0.933 56.473 57.345 0.102 0.000 1.229 245 W CB 0.839 30.344 29.460 0.075 0.000 1.355 245 W HN -0.074 nan 8.180 nan 0.000 0.555 246 R N 2.844 123.553 120.500 0.348 0.000 2.474 246 R HA 0.459 4.799 4.340 0.000 0.000 0.295 246 R C -2.368 174.055 176.300 0.204 0.000 0.980 246 R CA -1.684 54.494 56.100 0.129 0.000 0.934 246 R CB 1.582 31.980 30.300 0.163 0.000 1.101 246 R HN 0.109 nan 8.270 nan 0.000 0.469 247 P HA 0.077 nan 4.420 nan 0.000 0.269 247 P C -2.539 174.793 177.300 0.054 0.000 1.215 247 P CA -1.037 62.157 63.100 0.157 0.000 0.780 247 P CB 0.242 31.957 31.700 0.025 0.000 0.898 248 P HA 0.006 nan 4.420 nan 0.000 0.267 248 P C -0.616 176.653 177.300 -0.051 0.000 1.205 248 P CA 0.240 63.307 63.100 -0.055 0.000 0.765 248 P CB 0.563 32.222 31.700 -0.067 0.000 0.828 249 Q N 3.244 123.005 119.800 -0.064 0.000 2.185 249 Q HA 0.458 4.798 4.340 0.000 0.000 0.225 249 Q C -2.158 173.817 176.000 -0.042 0.000 0.983 249 Q CA -2.117 53.661 55.803 -0.041 0.000 0.950 249 Q CB -0.809 27.919 28.738 -0.016 0.000 1.176 249 Q HN 0.366 nan 8.270 nan 0.000 0.510 250 P HA 0.112 nan 4.420 nan 0.000 0.276 250 P C 0.207 177.496 177.300 -0.019 0.000 1.235 250 P CA -0.081 63.006 63.100 -0.021 0.000 0.772 250 P CB 0.378 32.069 31.700 -0.014 0.000 0.871 251 I N 0.667 121.219 120.570 -0.029 0.000 2.315 251 I HA -0.217 3.954 4.170 0.000 0.000 0.248 251 I C 1.220 177.337 176.117 -0.000 0.000 1.117 251 I CA 1.010 62.289 61.300 -0.036 0.000 1.404 251 I CB -0.966 37.009 38.000 -0.042 0.000 1.071 251 I HN 0.386 nan 8.210 nan 0.000 0.419 252 N N 0.415 119.116 118.700 0.002 0.000 1.217 252 N HA -0.339 4.402 4.740 0.000 0.000 0.134 252 N C 0.553 176.072 175.510 0.015 0.000 0.831 252 N CA 1.754 54.811 53.050 0.011 0.000 0.924 252 N CB -1.261 37.240 38.487 0.023 0.000 1.146 252 N HN 0.407 nan 8.380 nan 0.000 0.558 253 N N 1.234 119.950 118.700 0.026 0.000 2.314 253 N HA 0.077 4.817 4.740 0.000 0.000 0.200 253 N C -0.204 175.330 175.510 0.040 0.000 1.135 253 N CA -0.076 52.990 53.050 0.027 0.000 0.835 253 N CB 0.335 38.838 38.487 0.027 0.000 0.989 253 N HN 0.173 nan 8.380 nan 0.000 0.478 254 R N 0.782 121.313 120.500 0.051 0.000 2.594 254 R HA 0.244 4.584 4.340 0.000 0.000 0.272 254 R C -0.407 175.930 176.300 0.061 0.000 1.074 254 R CA -0.009 56.138 56.100 0.079 0.000 1.105 254 R CB 1.194 31.568 30.300 0.124 0.000 1.008 254 R HN -0.140 nan 8.270 nan 0.000 0.472 255 V N 3.492 123.457 119.914 0.085 0.000 2.417 255 V HA 0.222 4.343 4.120 0.000 0.000 0.291 255 V C -0.256 175.904 176.094 0.109 0.000 1.024 255 V CA -0.738 61.605 62.300 0.071 0.000 0.861 255 V CB 1.920 33.781 31.823 0.063 0.000 0.985 255 V HN 0.440 nan 8.190 nan 0.000 0.436 256 V N 6.408 126.369 119.914 0.079 0.000 2.318 256 V HA 0.411 4.531 4.120 0.000 0.000 0.271 256 V C 0.437 176.618 176.094 0.144 0.000 1.030 256 V CA -0.631 61.746 62.300 0.127 0.000 0.844 256 V CB 0.790 32.619 31.823 0.011 0.000 1.015 256 V HN 0.788 nan 8.190 nan 0.000 0.460 257 R N 3.061 123.663 120.500 0.170 0.000 2.410 257 R HA 0.740 5.080 4.340 0.000 0.000 0.288 257 R C 0.060 176.438 176.300 0.129 0.000 1.051 257 R CA -0.217 55.953 56.100 0.116 0.000 1.021 257 R CB 1.342 31.689 30.300 0.078 0.000 1.032 257 R HN 0.753 nan 8.270 nan 0.000 0.481 258 A N 0.822 123.647 122.820 0.010 0.000 2.325 258 A HA 0.301 4.621 4.320 0.000 0.000 0.333 258 A C 0.649 178.082 177.584 -0.251 0.000 1.155 258 A CA -0.634 51.274 52.037 -0.214 0.000 0.814 258 A CB 1.332 20.002 19.000 -0.549 0.000 1.206 258 A HN 0.801 nan 8.150 nan 0.000 0.482 259 S N 0.211 115.703 115.700 -0.346 0.000 2.540 259 S HA 0.402 4.872 4.470 0.000 0.000 0.218 259 S C 0.002 174.604 174.600 0.004 0.000 0.977 259 S CA -0.112 57.967 58.200 -0.202 0.000 0.918 259 S CB -0.657 62.139 63.200 -0.675 0.000 0.806 259 S HN 1.006 nan 8.310 nan 0.000 0.496 260 F N -0.531 119.240 119.950 -0.297 0.000 2.620 260 F HA 0.854 5.381 4.527 0.000 0.000 0.320 260 F C -0.394 174.989 175.800 -0.695 0.000 1.069 260 F CA -1.568 56.141 58.000 -0.485 0.000 0.953 260 F CB 0.849 39.652 39.000 -0.330 0.000 1.322 260 F HN -0.207 nan 8.300 nan 0.000 0.479 261 K N 0.000 120.071 120.400 -0.548 0.000 2.780 261 K HA 0.000 4.320 4.320 0.000 0.000 0.191 261 K CA 0.000 56.046 56.287 -0.401 0.000 0.838 261 K CB 0.000 32.301 32.500 -0.332 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543