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 3kh8_1_A DATA FIRST_RESID 3 DATA SEQUENCE VNVDKILNSP EATYTATYNQ RDLLMYAVGI GESDLQFTYE FDEKFSAFPL DATA SEQUENCE YPVCLPFKGQ SQDVVPFPPE TISAAPDGMP SFNPAMILHG EQSVEILRPL DATA SEQUENCE DPSGGTLTGK TKVISFYDKG KGTLMETQTQ FEDGNGPVAK LISGSFIRGL DATA SEQUENCE TGYEGKGRKL PARVQIPKRQ PDFNDEFKTS PHQAQVYRLS GDYNSLHIDP DATA SEQUENCE EIAKSVGFKQ PILHGLCSMG VASRALFKQF CGGDVARFKS IRVRFSSPCF DATA SEQUENCE PGETIQTRMW QEGSGKVLFQ AVVKERGAVI VDGGEFVYTQ DASAR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.958 176.094 -0.226 0.000 1.182 3 V CA 0.000 62.174 62.300 -0.209 0.000 1.235 3 V CB 0.000 31.774 31.823 -0.082 0.000 1.184 4 N N 1.150 119.716 118.700 -0.225 0.000 2.482 4 N HA 0.243 4.986 4.740 0.005 0.000 0.242 4 N C 0.923 176.273 175.510 -0.267 0.000 1.100 4 N CA 0.573 53.511 53.050 -0.187 0.000 0.946 4 N CB 1.536 39.941 38.487 -0.137 0.000 1.227 4 N HN 0.219 nan 8.380 nan 0.000 0.508 5 V N 2.947 122.722 119.914 -0.231 0.000 2.379 5 V HA -0.175 3.948 4.120 0.005 0.000 0.245 5 V C 1.423 177.421 176.094 -0.161 0.000 1.044 5 V CA 1.349 63.504 62.300 -0.242 0.000 1.036 5 V CB -0.292 31.497 31.823 -0.057 0.000 0.664 5 V HN 0.513 nan 8.190 nan 0.000 0.453 6 D N -0.016 120.324 120.400 -0.100 0.000 2.149 6 D HA -0.189 4.454 4.640 0.005 0.000 0.198 6 D C 2.172 178.418 176.300 -0.090 0.000 0.990 6 D CA 1.317 55.273 54.000 -0.073 0.000 0.839 6 D CB -0.163 40.608 40.800 -0.048 0.000 0.948 6 D HN 0.370 nan 8.370 nan 0.000 0.460 7 K N 0.023 120.353 120.400 -0.116 0.000 2.025 7 K HA -0.060 4.263 4.320 0.005 0.000 0.207 7 K C 2.193 178.711 176.600 -0.137 0.000 1.049 7 K CA 0.688 56.905 56.287 -0.116 0.000 0.933 7 K CB -0.112 32.312 32.500 -0.126 0.000 0.714 7 K HN 0.083 nan 8.250 nan 0.000 0.438 8 I N 1.224 121.670 120.570 -0.206 0.000 2.163 8 I HA -0.324 3.849 4.170 0.005 0.000 0.243 8 I C 2.059 178.095 176.117 -0.133 0.000 1.085 8 I CA 1.321 62.484 61.300 -0.227 0.000 1.347 8 I CB -0.217 37.518 38.000 -0.442 0.000 1.044 8 I HN 0.177 nan 8.210 nan 0.000 0.408 9 L N 0.142 121.298 121.223 -0.112 0.000 2.376 9 L HA -0.137 4.207 4.340 0.005 0.000 0.219 9 L C 1.823 178.663 176.870 -0.049 0.000 1.133 9 L CA 0.896 55.699 54.840 -0.062 0.000 0.816 9 L CB -0.573 41.455 42.059 -0.052 0.000 0.933 9 L HN 0.309 nan 8.230 nan 0.000 0.449 10 N N -0.746 117.919 118.700 -0.058 0.000 2.373 10 N HA -0.045 4.698 4.740 0.005 0.000 0.181 10 N C 0.712 176.196 175.510 -0.044 0.000 1.082 10 N CA 0.008 53.031 53.050 -0.045 0.000 0.885 10 N CB 0.357 38.818 38.487 -0.045 0.000 0.977 10 N HN -0.035 nan 8.380 nan 0.000 0.462 11 S N 1.409 117.077 115.700 -0.054 0.000 2.563 11 S HA 0.065 4.539 4.470 0.005 0.000 0.294 11 S C -2.394 172.186 174.600 -0.034 0.000 1.279 11 S CA -1.069 57.102 58.200 -0.048 0.000 1.069 11 S CB 0.217 63.383 63.200 -0.057 0.000 0.828 11 S HN 0.156 nan 8.310 nan 0.000 0.497 12 P HA 0.160 nan 4.420 nan 0.000 0.272 12 P C -0.575 176.715 177.300 -0.017 0.000 1.223 12 P CA -0.461 62.627 63.100 -0.021 0.000 0.784 12 P CB 0.263 31.952 31.700 -0.019 0.000 0.923 13 E N 1.183 121.375 120.200 -0.015 0.000 2.392 13 E HA 0.391 4.745 4.350 0.005 0.000 0.264 13 E C -0.650 175.949 176.600 -0.001 0.000 1.024 13 E CA -0.861 55.532 56.400 -0.011 0.000 0.903 13 E CB 0.359 30.048 29.700 -0.019 0.000 0.963 13 E HN 0.384 nan 8.360 nan 0.000 0.432 14 A N 3.282 126.110 122.820 0.015 0.000 2.301 14 A HA 0.450 4.773 4.320 0.005 0.000 0.312 14 A C -0.444 177.185 177.584 0.075 0.000 1.182 14 A CA -0.659 51.405 52.037 0.045 0.000 0.826 14 A CB 1.322 20.354 19.000 0.053 0.000 1.134 14 A HN 0.646 nan 8.150 nan 0.000 0.501 15 T N 2.375 116.975 114.554 0.077 0.000 2.807 15 T HA 0.638 4.991 4.350 0.005 0.000 0.279 15 T C -0.820 173.965 174.700 0.142 0.000 0.993 15 T CA -0.012 62.113 62.100 0.041 0.000 0.970 15 T CB 0.599 69.464 68.868 -0.005 0.000 0.950 15 T HN 0.686 nan 8.240 nan 0.000 0.441 16 Y N -0.670 119.633 120.300 0.005 0.000 2.715 16 Y HA 0.832 5.385 4.550 0.005 0.000 0.331 16 Y C -0.709 175.236 175.900 0.075 0.000 1.197 16 Y CA -1.281 56.838 58.100 0.033 0.000 1.079 16 Y CB 0.826 39.304 38.460 0.030 0.000 1.298 16 Y HN 0.407 nan 8.280 nan 0.000 0.477 17 T N 1.527 116.221 114.554 0.234 0.000 2.829 17 T HA 0.819 5.173 4.350 0.005 0.000 0.280 17 T C -0.888 173.976 174.700 0.274 0.000 0.999 17 T CA -0.426 61.764 62.100 0.150 0.000 0.983 17 T CB 1.313 70.247 68.868 0.110 0.000 0.968 17 T HN 0.944 nan 8.240 nan 0.000 0.446 18 A N 2.268 125.211 122.820 0.205 0.000 2.371 18 A HA 0.824 5.147 4.320 0.005 0.000 0.311 18 A C -0.284 177.378 177.584 0.132 0.000 1.068 18 A CA -0.715 51.446 52.037 0.206 0.000 0.744 18 A CB 1.327 20.436 19.000 0.182 0.000 1.239 18 A HN 0.702 nan 8.150 nan 0.000 0.435 19 T N 2.039 116.677 114.554 0.140 0.000 2.916 19 T HA 0.643 4.996 4.350 0.005 0.000 0.298 19 T C -1.250 173.554 174.700 0.173 0.000 1.031 19 T CA -0.149 62.005 62.100 0.091 0.000 0.993 19 T CB 0.937 69.825 68.868 0.033 0.000 1.045 19 T HN 0.744 nan 8.240 nan 0.000 0.454 20 Y N 1.140 121.476 120.300 0.059 0.000 2.512 20 Y HA 0.810 5.364 4.550 0.006 0.000 0.348 20 Y C -0.477 175.443 175.900 0.032 0.000 0.990 20 Y CA -1.384 56.765 58.100 0.082 0.000 1.033 20 Y CB 1.179 39.742 38.460 0.170 0.000 1.259 20 Y HN 0.622 nan 8.280 nan 0.000 0.461 21 N N 0.491 119.218 118.700 0.045 0.000 2.592 21 N HA 0.267 5.010 4.740 0.005 0.000 0.292 21 N C 0.340 175.903 175.510 0.089 0.000 1.260 21 N CA -0.781 52.252 53.050 -0.028 0.000 0.910 21 N CB 0.853 39.323 38.487 -0.029 0.000 1.257 21 N HN 0.850 nan 8.380 nan 0.000 0.569 22 Q N -0.524 119.307 119.800 0.050 0.000 2.112 22 Q HA -0.199 4.144 4.340 0.005 0.000 0.206 22 Q C 1.768 177.805 176.000 0.061 0.000 0.987 22 Q CA 1.578 57.435 55.803 0.090 0.000 0.858 22 Q CB -0.143 28.585 28.738 -0.017 0.000 0.905 22 Q HN 0.622 nan 8.270 nan 0.000 0.420 23 R N 0.667 121.176 120.500 0.015 0.000 2.105 23 R HA -0.170 4.173 4.340 0.005 0.000 0.239 23 R C 1.486 177.801 176.300 0.025 0.000 1.135 23 R CA 1.753 57.859 56.100 0.010 0.000 0.967 23 R CB 0.001 30.304 30.300 0.005 0.000 0.861 23 R HN 0.255 nan 8.270 nan 0.000 0.442 24 D N 0.648 121.068 120.400 0.034 0.000 2.149 24 D HA -0.182 4.462 4.640 0.005 0.000 0.198 24 D C 1.990 178.210 176.300 -0.134 0.000 0.990 24 D CA 1.191 55.199 54.000 0.013 0.000 0.839 24 D CB -0.121 40.737 40.800 0.097 0.000 0.948 24 D HN 0.330 nan 8.370 nan 0.000 0.460 25 L N 0.354 121.477 121.223 -0.168 0.000 2.046 25 L HA -0.134 4.210 4.340 0.005 0.000 0.208 25 L C 2.647 179.520 176.870 0.006 0.000 1.077 25 L CA 0.678 55.377 54.840 -0.235 0.000 0.747 25 L CB -0.448 41.559 42.059 -0.087 0.000 0.896 25 L HN 0.026 nan 8.230 nan 0.000 0.432 26 L N -0.928 120.349 121.223 0.091 0.000 2.046 26 L HA -0.231 4.112 4.340 0.005 0.000 0.208 26 L C 2.687 179.581 176.870 0.041 0.000 1.077 26 L CA 1.366 56.267 54.840 0.102 0.000 0.747 26 L CB -0.457 41.646 42.059 0.073 0.000 0.896 26 L HN 0.300 nan 8.230 nan 0.000 0.432 27 M N -1.581 118.035 119.600 0.025 0.000 2.159 27 M HA -0.245 4.239 4.480 0.005 0.000 0.263 27 M C 2.400 178.698 176.300 -0.002 0.000 1.063 27 M CA 1.842 57.147 55.300 0.010 0.000 1.110 27 M CB -0.527 32.085 32.600 0.020 0.000 1.374 27 M HN 0.177 nan 8.290 nan 0.000 0.411 28 Y N 1.058 121.292 120.300 -0.109 0.000 2.163 28 Y HA -0.163 4.390 4.550 0.006 0.000 0.288 28 Y C 2.424 178.252 175.900 -0.121 0.000 1.136 28 Y CA 1.528 59.564 58.100 -0.105 0.000 1.147 28 Y CB -0.543 37.880 38.460 -0.061 0.000 0.987 28 Y HN 0.144 nan 8.280 nan 0.000 0.509 29 A N 0.138 122.853 122.820 -0.176 0.000 1.883 29 A HA -0.225 4.098 4.320 0.005 0.000 0.217 29 A C 2.360 179.765 177.584 -0.298 0.000 1.186 29 A CA 2.943 54.803 52.037 -0.295 0.000 0.624 29 A CB -1.734 17.244 19.000 -0.037 0.000 0.822 29 A HN 0.644 nan 8.150 nan 0.000 0.444 30 V N -1.795 118.026 119.914 -0.155 0.000 2.515 30 V HA 0.013 4.136 4.120 0.005 0.000 0.250 30 V C 2.282 178.293 176.094 -0.139 0.000 1.058 30 V CA 2.010 64.242 62.300 -0.114 0.000 1.064 30 V CB -1.658 30.142 31.823 -0.039 0.000 0.675 30 V HN 0.427 nan 8.190 nan 0.000 0.461 31 G N 1.763 110.461 108.800 -0.171 0.000 2.422 31 G HA2 -0.208 3.755 3.960 0.005 0.000 0.218 31 G HA3 -0.208 3.755 3.960 0.005 0.000 0.218 31 G C 1.456 176.281 174.900 -0.125 0.000 1.146 31 G CA 1.347 46.381 45.100 -0.111 0.000 0.769 31 G HN 0.859 nan 8.290 nan 0.000 0.547 32 I N -2.802 117.538 120.570 -0.384 0.000 3.812 32 I HA 0.493 4.667 4.170 0.005 0.000 0.320 32 I C 1.492 177.280 176.117 -0.548 0.000 1.276 32 I CA 0.429 61.425 61.300 -0.506 0.000 1.164 32 I CB 0.089 37.622 38.000 -0.778 0.000 1.009 32 I HN 0.197 nan 8.210 nan 0.000 0.431 33 G N 1.545 110.108 108.800 -0.395 0.000 2.159 33 G HA2 -0.311 3.652 3.960 0.005 0.000 0.256 33 G HA3 -0.311 3.652 3.960 0.005 0.000 0.256 33 G C 0.005 174.614 174.900 -0.484 0.000 0.977 33 G CA 0.344 45.223 45.100 -0.368 0.000 0.652 33 G HN 0.573 nan 8.290 nan 0.000 0.531 34 E N 0.931 120.853 120.200 -0.465 0.000 2.360 34 E HA 0.600 4.953 4.350 0.005 0.000 0.269 34 E C 1.376 177.908 176.600 -0.113 0.000 1.022 34 E CA 0.444 56.645 56.400 -0.332 0.000 0.887 34 E CB 0.824 30.275 29.700 -0.415 0.000 0.990 34 E HN 0.506 nan 8.360 nan 0.000 0.426 35 S N 2.078 117.765 115.700 -0.022 0.000 2.559 35 S HA 0.093 4.566 4.470 0.005 0.000 0.226 35 S C 0.339 174.994 174.600 0.092 0.000 1.030 35 S CA -0.424 57.801 58.200 0.042 0.000 0.956 35 S CB 0.036 63.264 63.200 0.046 0.000 0.900 35 S HN 0.522 nan 8.310 nan 0.000 0.510 36 D N 2.279 122.761 120.400 0.137 0.000 2.487 36 D HA 0.061 4.705 4.640 0.005 0.000 0.243 36 D C 1.235 177.634 176.300 0.165 0.000 1.154 36 D CA 0.068 54.168 54.000 0.166 0.000 0.876 36 D CB 0.546 41.499 40.800 0.255 0.000 1.161 36 D HN 0.238 nan 8.370 nan 0.000 0.478 37 L N 3.170 124.470 121.223 0.130 0.000 2.187 37 L HA -0.222 4.121 4.340 0.005 0.000 0.213 37 L C 2.451 179.417 176.870 0.161 0.000 1.100 37 L CA 0.970 55.916 54.840 0.176 0.000 0.765 37 L CB -0.421 41.748 42.059 0.183 0.000 0.904 37 L HN 0.597 nan 8.230 nan 0.000 0.437 38 Q N 0.233 120.025 119.800 -0.015 0.000 2.197 38 Q HA -0.223 4.120 4.340 0.005 0.000 0.207 38 Q C 1.611 177.345 176.000 -0.444 0.000 0.984 38 Q CA 1.967 57.596 55.803 -0.291 0.000 0.869 38 Q CB 0.057 28.445 28.738 -0.582 0.000 0.906 38 Q HN 0.491 nan 8.270 nan 0.000 0.426 39 F N -1.716 118.312 119.950 0.132 0.000 2.727 39 F HA 0.171 4.701 4.527 0.006 0.000 0.302 39 F C 1.907 177.848 175.800 0.235 0.000 1.107 39 F CA 0.756 58.805 58.000 0.082 0.000 1.277 39 F CB 0.515 39.523 39.000 0.014 0.000 1.079 39 F HN 0.139 nan 8.300 nan 0.000 0.594 40 T N -3.765 111.009 114.554 0.366 0.000 3.010 40 T HA 0.144 4.497 4.350 0.005 0.000 0.257 40 T C -0.374 174.477 174.700 0.252 0.000 1.020 40 T CA 0.128 62.387 62.100 0.265 0.000 0.938 40 T CB -0.290 68.676 68.868 0.164 0.000 1.049 40 T HN 0.042 nan 8.240 nan 0.000 0.522 41 Y N 3.249 123.598 120.300 0.082 0.000 2.332 41 Y HA 0.381 4.934 4.550 0.005 0.000 0.326 41 Y C 1.105 176.753 175.900 -0.420 0.000 0.978 41 Y CA -2.455 55.582 58.100 -0.104 0.000 1.205 41 Y CB 1.603 40.054 38.460 -0.015 0.000 1.131 41 Y HN 0.089 nan 8.280 nan 0.000 0.462 42 E N 3.707 123.253 120.200 -1.091 0.000 2.209 42 E HA -0.208 4.146 4.350 0.005 0.000 0.196 42 E C 0.027 175.727 176.600 -1.500 0.000 0.993 42 E CA 1.588 56.888 56.400 -1.834 0.000 0.819 42 E CB -0.371 28.466 29.700 -1.438 0.000 0.745 42 E HN 0.564 nan 8.360 nan 0.000 0.477 43 F N 1.557 120.736 119.950 -1.286 0.000 2.639 43 F HA 0.264 4.794 4.527 0.006 0.000 0.300 43 F C 0.380 175.816 175.800 -0.607 0.000 1.109 43 F CA -1.247 56.233 58.000 -0.866 0.000 1.335 43 F CB -0.119 38.477 39.000 -0.674 0.000 1.014 43 F HN -0.136 nan 8.300 nan 0.000 0.537 44 D N 0.664 120.838 120.400 -0.377 0.000 2.443 44 D HA -0.037 4.606 4.640 0.005 0.000 0.239 44 D C 1.252 177.589 176.300 0.062 0.000 1.136 44 D CA 0.439 54.461 54.000 0.037 0.000 0.879 44 D CB 0.846 41.732 40.800 0.144 0.000 1.195 44 D HN 0.283 nan 8.370 nan 0.000 0.443 45 E N 1.673 121.920 120.200 0.078 0.000 2.338 45 E HA -0.123 4.230 4.350 0.005 0.000 0.197 45 E C 0.531 177.164 176.600 0.056 0.000 1.007 45 E CA 0.797 57.236 56.400 0.064 0.000 0.849 45 E CB 0.207 29.941 29.700 0.056 0.000 0.774 45 E HN 0.408 nan 8.360 nan 0.000 0.506 46 K N 0.516 120.943 120.400 0.045 0.000 2.726 46 K HA 0.105 4.429 4.320 0.005 0.000 0.209 46 K C -0.441 176.139 176.600 -0.034 0.000 1.082 46 K CA -0.496 55.796 56.287 0.007 0.000 1.081 46 K CB 0.229 32.721 32.500 -0.013 0.000 0.830 46 K HN -0.029 nan 8.250 nan 0.000 0.470 47 F N 2.112 121.990 119.950 -0.120 0.000 2.623 47 F HA -0.071 4.460 4.527 0.005 0.000 0.383 47 F C -0.093 175.631 175.800 -0.127 0.000 1.077 47 F CA 0.783 58.689 58.000 -0.157 0.000 1.268 47 F CB 0.443 39.342 39.000 -0.169 0.000 1.053 47 F HN -0.082 nan 8.300 nan 0.000 0.571 48 S N 3.609 118.704 115.700 -1.008 0.000 2.588 48 S HA 0.772 5.246 4.470 0.005 0.000 0.275 48 S C -0.730 173.476 174.600 -0.657 0.000 1.130 48 S CA -0.529 57.268 58.200 -0.672 0.000 0.855 48 S CB 1.548 64.546 63.200 -0.337 0.000 1.116 48 S HN 0.939 nan 8.310 nan 0.000 0.472 49 A N 1.214 123.805 122.820 -0.383 0.000 2.462 49 A HA 0.515 4.839 4.320 0.005 0.000 0.243 49 A C -0.335 177.206 177.584 -0.072 0.000 1.076 49 A CA -0.086 51.810 52.037 -0.234 0.000 0.773 49 A CB -0.329 18.520 19.000 -0.252 0.000 1.010 49 A HN 0.688 nan 8.150 nan 0.000 0.493 50 F N 3.733 123.553 119.950 -0.216 0.000 2.538 50 F HA 0.321 4.852 4.527 0.005 0.000 0.371 50 F C -1.508 174.048 175.800 -0.406 0.000 1.087 50 F CA -1.355 56.315 58.000 -0.550 0.000 1.250 50 F CB 0.962 39.598 39.000 -0.607 0.000 1.110 50 F HN 0.431 nan 8.300 nan 0.000 0.570 51 P HA -0.194 nan 4.420 nan 0.000 0.219 51 P C 1.492 178.437 177.300 -0.592 0.000 1.146 51 P CA 1.070 63.604 63.100 -0.943 0.000 0.808 51 P CB 0.120 30.818 31.700 -1.669 0.000 0.779 52 L N -2.437 118.565 121.223 -0.370 0.000 2.554 52 L HA -0.010 4.333 4.340 0.005 0.000 0.226 52 L C 2.076 178.926 176.870 -0.034 0.000 1.137 52 L CA 0.779 55.629 54.840 0.016 0.000 0.863 52 L CB -1.083 41.169 42.059 0.322 0.000 0.985 52 L HN -0.100 nan 8.230 nan 0.000 0.451 53 Y N 1.688 121.789 120.300 -0.332 0.000 2.181 53 Y HA -0.216 4.337 4.550 0.005 0.000 0.284 53 Y C -0.690 174.918 175.900 -0.487 0.000 1.179 53 Y CA 1.728 59.361 58.100 -0.778 0.000 1.179 53 Y CB -1.599 36.408 38.460 -0.756 0.000 0.973 53 Y HN 0.245 nan 8.280 nan 0.000 0.519 54 P HA -0.236 nan 4.420 nan 0.000 0.218 54 P C 1.895 179.051 177.300 -0.239 0.000 1.146 54 P CA 2.251 65.093 63.100 -0.430 0.000 0.820 54 P CB -0.474 31.130 31.700 -0.160 0.000 0.778 55 V N -3.609 116.240 119.914 -0.108 0.000 2.688 55 V HA -0.260 3.863 4.120 0.005 0.000 0.256 55 V C 1.887 178.062 176.094 0.135 0.000 1.084 55 V CA 1.934 64.297 62.300 0.105 0.000 1.103 55 V CB -1.937 30.019 31.823 0.221 0.000 0.688 55 V HN 0.145 nan 8.190 nan 0.000 0.480 56 C N -0.114 119.069 119.300 -0.195 0.000 2.495 56 C HA 0.263 4.726 4.460 0.005 0.000 0.275 56 C C 2.582 177.565 174.990 -0.011 0.000 1.392 56 C CA 0.380 59.320 59.018 -0.130 0.000 1.766 56 C CB -1.135 26.305 27.740 -0.499 0.000 1.933 56 C HN 0.606 nan 8.230 nan 0.000 0.519 57 L N 1.244 122.347 121.223 -0.200 0.000 2.083 57 L HA -0.096 4.247 4.340 0.005 0.000 0.209 57 L C -0.459 176.562 176.870 0.252 0.000 1.083 57 L CA 1.634 56.422 54.840 -0.088 0.000 0.752 57 L CB -1.737 40.028 42.059 -0.490 0.000 0.899 57 L HN 0.205 nan 8.230 nan 0.000 0.433 58 P HA -0.136 nan 4.420 nan 0.000 0.222 58 P C 1.291 178.522 177.300 -0.116 0.000 1.147 58 P CA 1.369 64.553 63.100 0.140 0.000 0.790 58 P CB 0.029 31.733 31.700 0.008 0.000 0.780 59 F N -0.086 119.898 119.950 0.057 0.000 2.149 59 F HA 0.027 4.557 4.527 0.006 0.000 0.294 59 F C 2.435 178.277 175.800 0.069 0.000 1.095 59 F CA 1.194 59.232 58.000 0.064 0.000 1.276 59 F CB -0.560 38.502 39.000 0.104 0.000 1.023 59 F HN -0.224 nan 8.300 nan 0.000 0.480 60 K N 0.287 120.850 120.400 0.272 0.000 2.103 60 K HA 0.077 4.400 4.320 0.005 0.000 0.204 60 K C 1.676 178.370 176.600 0.157 0.000 1.052 60 K CA 0.967 57.377 56.287 0.204 0.000 0.945 60 K CB -0.584 32.018 32.500 0.169 0.000 0.722 60 K HN 0.330 nan 8.250 nan 0.000 0.443 61 G N 1.019 109.918 108.800 0.164 0.000 2.651 61 G HA2 -0.397 3.566 3.960 0.005 0.000 0.315 61 G HA3 -0.397 3.566 3.960 0.005 0.000 0.315 61 G C 0.411 175.417 174.900 0.177 0.000 1.258 61 G CA 0.737 45.952 45.100 0.192 0.000 1.002 61 G HN 0.521 nan 8.290 nan 0.000 0.551 62 Q N 0.152 120.035 119.800 0.138 0.000 2.198 62 Q HA 0.412 4.755 4.340 0.005 0.000 0.209 62 Q C 1.025 177.076 176.000 0.086 0.000 0.848 62 Q CA 0.377 56.246 55.803 0.109 0.000 0.974 62 Q CB 0.712 29.506 28.738 0.092 0.000 1.115 62 Q HN 0.454 nan 8.270 nan 0.000 0.494 63 S N 0.401 116.155 115.700 0.090 0.000 2.565 63 S HA 0.068 4.541 4.470 0.005 0.000 0.276 63 S C 0.782 175.433 174.600 0.084 0.000 1.326 63 S CA -0.123 58.121 58.200 0.072 0.000 1.045 63 S CB 0.714 63.952 63.200 0.063 0.000 0.918 63 S HN 0.178 nan 8.310 nan 0.000 0.505 64 Q N 1.988 121.825 119.800 0.062 0.000 2.247 64 Q HA 0.276 4.619 4.340 0.005 0.000 0.211 64 Q C -0.389 175.645 176.000 0.056 0.000 0.861 64 Q CA -0.004 55.839 55.803 0.066 0.000 0.949 64 Q CB 0.336 29.103 28.738 0.048 0.000 1.115 64 Q HN 0.669 nan 8.270 nan 0.000 0.507 65 D N -0.879 119.542 120.400 0.035 0.000 2.592 65 D HA 0.233 4.877 4.640 0.005 0.000 0.259 65 D C -0.298 175.964 176.300 -0.063 0.000 1.144 65 D CA -0.984 53.014 54.000 -0.004 0.000 1.080 65 D CB 1.677 42.462 40.800 -0.026 0.000 1.225 65 D HN -0.286 nan 8.370 nan 0.000 0.619 66 V N 0.947 120.740 119.914 -0.200 0.000 2.644 66 V HA 0.047 4.170 4.120 0.005 0.000 0.305 66 V C 0.077 175.874 176.094 -0.494 0.000 1.053 66 V CA 0.091 62.005 62.300 -0.643 0.000 1.186 66 V CB 0.851 32.341 31.823 -0.554 0.000 0.895 66 V HN 0.255 nan 8.190 nan 0.000 0.490 67 V N 8.205 127.755 119.914 -0.607 0.000 2.294 67 V HA 0.264 4.388 4.120 0.005 0.000 0.272 67 V C -2.123 173.953 176.094 -0.029 0.000 1.027 67 V CA -1.795 60.439 62.300 -0.110 0.000 0.823 67 V CB 1.083 33.011 31.823 0.174 0.000 1.030 67 V HN 0.784 nan 8.190 nan 0.000 0.457 68 P HA 0.035 nan 4.420 nan 0.000 0.265 68 P C -0.590 176.818 177.300 0.180 0.000 1.193 68 P CA 0.101 63.244 63.100 0.071 0.000 0.765 68 P CB 0.275 31.989 31.700 0.024 0.000 0.823 69 F N 5.636 125.662 119.950 0.126 0.000 2.396 69 F HA 0.441 4.972 4.527 0.006 0.000 0.343 69 F C -1.704 174.151 175.800 0.092 0.000 1.104 69 F CA -2.019 56.072 58.000 0.152 0.000 1.161 69 F CB 0.474 39.590 39.000 0.193 0.000 1.146 69 F HN 0.269 nan 8.300 nan 0.000 0.522 70 P HA 0.387 nan 4.420 nan 0.000 0.286 70 P C -2.899 174.181 177.300 -0.367 0.000 1.261 70 P CA -1.800 60.699 63.100 -1.002 0.000 0.821 70 P CB 0.635 31.736 31.700 -0.998 0.000 1.013 71 P HA -0.012 nan 4.420 nan 0.000 0.267 71 P C 1.086 178.272 177.300 -0.189 0.000 1.200 71 P CA 0.051 63.076 63.100 -0.126 0.000 0.772 71 P CB 0.452 32.108 31.700 -0.073 0.000 0.855 72 E N 0.768 120.881 120.200 -0.146 0.000 2.160 72 E HA -0.246 4.107 4.350 0.005 0.000 0.195 72 E C 1.340 177.819 176.600 -0.203 0.000 0.991 72 E CA 1.698 58.010 56.400 -0.147 0.000 0.810 72 E CB -0.760 28.878 29.700 -0.103 0.000 0.742 72 E HN 0.402 nan 8.360 nan 0.000 0.466 73 T N -0.017 114.365 114.554 -0.286 0.000 3.160 73 T HA 0.025 4.378 4.350 0.005 0.000 0.257 73 T C 1.592 176.064 174.700 -0.380 0.000 1.147 73 T CA 0.908 62.739 62.100 -0.448 0.000 1.064 73 T CB -0.402 67.965 68.868 -0.834 0.000 0.949 73 T HN 0.507 nan 8.240 nan 0.000 0.526 74 I N -1.973 118.410 120.570 -0.311 0.000 4.592 74 I HA 0.370 4.544 4.170 0.005 0.000 0.329 74 I C 1.903 177.891 176.117 -0.215 0.000 1.309 74 I CA 0.189 61.319 61.300 -0.282 0.000 1.243 74 I CB 0.048 37.816 38.000 -0.386 0.000 1.241 74 I HN 0.116 nan 8.210 nan 0.000 0.434 75 S N 2.012 117.587 115.700 -0.209 0.000 2.461 75 S HA 0.306 4.779 4.470 0.005 0.000 0.228 75 S C 1.368 175.903 174.600 -0.108 0.000 1.005 75 S CA 0.220 58.320 58.200 -0.167 0.000 0.942 75 S CB -0.509 62.588 63.200 -0.172 0.000 0.776 75 S HN 0.503 nan 8.310 nan 0.000 0.514 76 A N 1.912 124.670 122.820 -0.103 0.000 2.515 76 A HA 0.632 4.956 4.320 0.005 0.000 0.263 76 A C 0.567 178.119 177.584 -0.053 0.000 1.096 76 A CA 0.039 52.032 52.037 -0.073 0.000 0.769 76 A CB -0.545 18.413 19.000 -0.070 0.000 1.040 76 A HN 0.801 nan 8.150 nan 0.000 0.505 77 A N 5.380 128.176 122.820 -0.041 0.000 2.331 77 A HA 0.660 4.983 4.320 0.005 0.000 0.283 77 A C -1.675 175.887 177.584 -0.037 0.000 1.142 77 A CA -1.343 50.678 52.037 -0.027 0.000 0.812 77 A CB -0.181 18.807 19.000 -0.019 0.000 1.074 77 A HN 0.764 nan 8.150 nan 0.000 0.497 78 P HA 0.221 nan 4.420 nan 0.000 0.274 78 P C -1.005 176.246 177.300 -0.082 0.000 1.231 78 P CA -0.186 62.879 63.100 -0.058 0.000 0.790 78 P CB 0.657 32.320 31.700 -0.062 0.000 0.951 79 D N 0.135 120.486 120.400 -0.081 0.000 2.280 79 D HA 0.446 5.089 4.640 0.005 0.000 0.243 79 D C -0.067 176.159 176.300 -0.122 0.000 1.129 79 D CA -0.156 53.790 54.000 -0.090 0.000 0.848 79 D CB 0.267 41.026 40.800 -0.068 0.000 1.107 79 D HN 0.458 nan 8.370 nan 0.000 0.471 80 G N 3.427 112.133 108.800 -0.156 0.000 2.533 80 G HA2 0.454 4.418 3.960 0.005 0.000 0.310 80 G HA3 0.454 4.418 3.960 0.005 0.000 0.310 80 G C -0.567 174.218 174.900 -0.191 0.000 1.266 80 G CA -0.708 44.307 45.100 -0.142 0.000 0.967 80 G HN 0.475 nan 8.290 nan 0.000 0.493 81 M N 3.402 122.915 119.600 -0.146 0.000 2.274 81 M HA 0.521 5.004 4.480 0.005 0.000 0.344 81 M C -1.842 174.411 176.300 -0.078 0.000 1.161 81 M CA -1.512 53.707 55.300 -0.134 0.000 1.126 81 M CB 0.759 33.323 32.600 -0.060 0.000 1.522 81 M HN 0.290 nan 8.290 nan 0.000 0.461 82 P HA 0.133 nan 4.420 nan 0.000 0.278 82 P C -0.382 176.945 177.300 0.045 0.000 1.270 82 P CA -0.245 62.862 63.100 0.012 0.000 0.800 82 P CB 0.464 32.196 31.700 0.053 0.000 1.142 83 S N -1.652 114.094 115.700 0.076 0.000 2.506 83 S HA 0.147 4.621 4.470 0.005 0.000 0.219 83 S C 0.535 175.186 174.600 0.086 0.000 1.031 83 S CA -0.475 57.760 58.200 0.058 0.000 0.911 83 S CB -0.488 62.727 63.200 0.025 0.000 0.812 83 S HN 0.314 nan 8.310 nan 0.000 0.497 84 F N 4.518 124.476 119.950 0.014 0.000 2.635 84 F HA 0.082 4.612 4.527 0.006 0.000 0.379 84 F C 0.703 176.518 175.800 0.026 0.000 1.094 84 F CA -0.057 57.954 58.000 0.020 0.000 1.300 84 F CB 0.367 39.380 39.000 0.022 0.000 1.035 84 F HN 0.351 nan 8.300 nan 0.000 0.581 85 N N 5.734 124.322 118.700 -0.187 0.000 2.415 85 N HA 0.155 4.898 4.740 0.005 0.000 0.248 85 N C -2.407 173.211 175.510 0.179 0.000 1.271 85 N CA -1.518 51.511 53.050 -0.035 0.000 0.913 85 N CB -0.345 38.045 38.487 -0.162 0.000 1.129 85 N HN 0.243 nan 8.380 nan 0.000 0.444 86 P HA -0.057 nan 4.420 nan 0.000 0.261 86 P C 0.273 177.691 177.300 0.197 0.000 1.288 86 P CA 0.589 63.796 63.100 0.178 0.000 0.751 86 P CB -0.358 31.443 31.700 0.169 0.000 1.103 87 A N -0.625 122.338 122.820 0.238 0.000 1.898 87 A HA -0.072 4.252 4.320 0.005 0.000 0.214 87 A C 1.762 179.478 177.584 0.219 0.000 1.183 87 A CA 1.228 53.405 52.037 0.232 0.000 0.622 87 A CB -0.667 18.496 19.000 0.271 0.000 0.824 87 A HN 0.057 nan 8.150 nan 0.000 0.444 88 M N -0.689 119.055 119.600 0.240 0.000 2.494 88 M HA 0.403 4.886 4.480 0.005 0.000 0.232 88 M C 0.292 176.649 176.300 0.094 0.000 1.137 88 M CA 0.120 55.471 55.300 0.085 0.000 1.012 88 M CB -0.683 31.826 32.600 -0.152 0.000 1.567 88 M HN 0.353 nan 8.290 nan 0.000 0.486 89 I N 2.938 123.599 120.570 0.151 0.000 2.437 89 I HA 0.388 4.561 4.170 0.005 0.000 0.298 89 I C -1.029 175.209 176.117 0.203 0.000 0.984 89 I CA -0.740 60.656 61.300 0.160 0.000 1.214 89 I CB 1.231 39.326 38.000 0.159 0.000 1.365 89 I HN -0.005 nan 8.210 nan 0.000 0.469 90 L N 4.891 126.261 121.223 0.245 0.000 2.465 90 L HA 0.435 4.778 4.340 0.005 0.000 0.257 90 L C -0.880 176.188 176.870 0.330 0.000 0.988 90 L CA -0.731 54.268 54.840 0.265 0.000 0.827 90 L CB 1.188 43.393 42.059 0.244 0.000 1.397 90 L HN 0.677 nan 8.230 nan 0.000 0.410 91 H N 1.085 120.268 119.070 0.188 0.000 3.089 91 H HA 0.301 4.861 4.556 0.006 0.000 0.262 91 H C 0.791 176.311 175.328 0.320 0.000 1.160 91 H CA 0.454 56.632 56.048 0.216 0.000 1.482 91 H CB 1.154 30.993 29.762 0.128 0.000 1.511 91 H HN 0.988 nan 8.280 nan 0.000 0.483 92 G N 3.872 112.886 108.800 0.357 0.000 2.545 92 G HA2 0.004 3.968 3.960 0.005 0.000 0.212 92 G HA3 0.004 3.968 3.960 0.005 0.000 0.212 92 G C -0.021 174.972 174.900 0.155 0.000 1.144 92 G CA -0.007 45.240 45.100 0.247 0.000 0.813 92 G HN 0.587 nan 8.290 nan 0.000 0.531 93 E N -1.100 119.183 120.200 0.140 0.000 2.356 93 E HA 0.539 4.892 4.350 0.005 0.000 0.275 93 E C -1.684 174.981 176.600 0.108 0.000 0.904 93 E CA -0.687 55.706 56.400 -0.010 0.000 0.757 93 E CB 2.330 32.053 29.700 0.038 0.000 1.232 93 E HN 0.021 nan 8.360 nan 0.000 0.442 94 Q N 1.170 120.977 119.800 0.012 0.000 2.289 94 Q HA 0.470 4.813 4.340 0.005 0.000 0.270 94 Q C -1.856 174.227 176.000 0.139 0.000 1.038 94 Q CA -0.442 55.488 55.803 0.210 0.000 0.812 94 Q CB 2.359 31.326 28.738 0.383 0.000 1.300 94 Q HN 0.386 nan 8.270 nan 0.000 0.427 95 S N 2.550 118.358 115.700 0.180 0.000 2.521 95 S HA 0.878 5.352 4.470 0.005 0.000 0.295 95 S C -1.518 173.197 174.600 0.192 0.000 1.098 95 S CA -0.452 57.845 58.200 0.160 0.000 0.999 95 S CB 1.173 64.445 63.200 0.121 0.000 1.034 95 S HN 0.437 nan 8.310 nan 0.000 0.483 96 V N 4.500 124.541 119.914 0.211 0.000 2.525 96 V HA 0.526 4.650 4.120 0.005 0.000 0.299 96 V C -0.420 175.801 176.094 0.211 0.000 1.034 96 V CA -0.659 61.774 62.300 0.221 0.000 0.863 96 V CB 1.581 33.562 31.823 0.263 0.000 0.999 96 V HN 0.919 nan 8.190 nan 0.000 0.423 97 E N 4.911 125.211 120.200 0.167 0.000 2.165 97 E HA 0.489 4.843 4.350 0.005 0.000 0.266 97 E C -1.358 175.325 176.600 0.139 0.000 0.889 97 E CA -0.737 55.748 56.400 0.142 0.000 0.756 97 E CB 1.379 31.138 29.700 0.098 0.000 1.131 97 E HN 0.502 nan 8.360 nan 0.000 0.411 98 I N 6.613 127.274 120.570 0.152 0.000 2.307 98 I HA 0.053 4.226 4.170 0.005 0.000 0.289 98 I C 0.924 177.100 176.117 0.097 0.000 1.021 98 I CA -0.386 60.991 61.300 0.129 0.000 1.224 98 I CB 0.960 39.053 38.000 0.154 0.000 1.376 98 I HN 0.691 nan 8.210 nan 0.000 0.470 99 L N 5.824 127.095 121.223 0.079 0.000 2.127 99 L HA 0.152 4.496 4.340 0.005 0.000 0.203 99 L C 0.957 177.861 176.870 0.057 0.000 1.080 99 L CA 1.245 56.122 54.840 0.062 0.000 0.768 99 L CB -0.524 41.569 42.059 0.056 0.000 0.924 99 L HN 0.560 nan 8.230 nan 0.000 0.444 100 R N -0.864 119.670 120.500 0.057 0.000 2.604 100 R HA 0.387 4.730 4.340 0.005 0.000 0.281 100 R C -2.461 173.862 176.300 0.039 0.000 1.020 100 R CA -1.672 54.457 56.100 0.048 0.000 0.899 100 R CB 2.020 32.347 30.300 0.046 0.000 1.205 100 R HN -0.132 nan 8.270 nan 0.000 0.450 101 P HA 0.059 nan 4.420 nan 0.000 0.269 101 P C -0.352 176.947 177.300 -0.001 0.000 1.215 101 P CA -0.222 62.878 63.100 -0.000 0.000 0.780 101 P CB 0.568 32.269 31.700 0.002 0.000 0.898 102 L N 1.741 122.942 121.223 -0.036 0.000 2.461 102 L HA 0.090 4.434 4.340 0.005 0.000 0.272 102 L C 1.071 177.976 176.870 0.059 0.000 1.197 102 L CA -0.201 54.639 54.840 0.000 0.000 0.836 102 L CB -0.036 41.936 42.059 -0.145 0.000 1.105 102 L HN 0.386 nan 8.230 nan 0.000 0.477 103 D N 4.792 125.286 120.400 0.156 0.000 2.412 103 D HA 0.008 4.651 4.640 0.005 0.000 0.257 103 D C -1.523 174.887 176.300 0.182 0.000 1.217 103 D CA -1.454 52.628 54.000 0.137 0.000 0.897 103 D CB 1.180 42.049 40.800 0.116 0.000 1.132 103 D HN 0.243 nan 8.370 nan 0.000 0.493 104 P HA -0.062 nan 4.420 nan 0.000 0.237 104 P C 0.774 178.215 177.300 0.235 0.000 1.178 104 P CA 0.404 63.564 63.100 0.101 0.000 0.766 104 P CB 0.076 31.746 31.700 -0.049 0.000 0.876 105 S N -1.528 114.259 115.700 0.144 0.000 2.575 105 S HA 0.432 4.905 4.470 0.005 0.000 0.215 105 S C 0.969 175.567 174.600 -0.002 0.000 0.966 105 S CA 0.236 58.482 58.200 0.076 0.000 0.911 105 S CB -0.777 62.445 63.200 0.038 0.000 0.780 105 S HN 0.375 nan 8.310 nan 0.000 0.514 106 G N -1.225 107.558 108.800 -0.028 0.000 2.497 106 G HA2 0.452 4.416 3.960 0.005 0.000 0.686 106 G HA3 0.452 4.416 3.960 0.005 0.000 0.686 106 G C -0.326 174.204 174.900 -0.617 0.000 1.288 106 G CA -0.463 44.378 45.100 -0.432 0.000 0.899 106 G HN 1.487 nan 8.290 nan 0.000 0.608 107 G N -1.489 106.650 108.800 -1.102 0.000 2.466 107 G HA2 0.805 4.769 3.960 0.005 0.000 0.291 107 G HA3 0.805 4.769 3.960 0.005 0.000 0.291 107 G C -1.042 173.637 174.900 -0.368 0.000 1.460 107 G CA 0.607 45.381 45.100 -0.543 0.000 0.791 107 G HN 1.323 nan 8.290 nan 0.000 0.505 108 T N 0.745 115.234 114.554 -0.108 0.000 2.848 108 T HA 0.687 5.040 4.350 0.005 0.000 0.285 108 T C -0.383 174.340 174.700 0.038 0.000 0.995 108 T CA -0.285 61.802 62.100 -0.022 0.000 0.970 108 T CB 1.127 69.981 68.868 -0.022 0.000 0.976 108 T HN 0.468 nan 8.240 nan 0.000 0.441 109 L N 1.840 123.104 121.223 0.068 0.000 2.354 109 L HA 0.590 4.934 4.340 0.005 0.000 0.264 109 L C 0.141 177.073 176.870 0.103 0.000 1.008 109 L CA -1.046 53.850 54.840 0.094 0.000 0.819 109 L CB 2.318 44.428 42.059 0.084 0.000 1.339 109 L HN 0.497 nan 8.230 nan 0.000 0.420 110 T N 1.024 115.629 114.554 0.086 0.000 2.771 110 T HA 0.445 4.798 4.350 0.005 0.000 0.291 110 T C 0.249 174.916 174.700 -0.056 0.000 0.954 110 T CA -0.418 61.679 62.100 -0.004 0.000 1.045 110 T CB 1.160 70.014 68.868 -0.024 0.000 0.917 110 T HN 0.719 nan 8.240 nan 0.000 0.484 111 G N 2.706 111.271 108.800 -0.392 0.000 2.343 111 G HA2 0.569 4.533 3.960 0.005 0.000 0.319 111 G HA3 0.569 4.533 3.960 0.005 0.000 0.319 111 G C -0.746 173.726 174.900 -0.712 0.000 1.126 111 G CA -0.745 43.809 45.100 -0.910 0.000 0.889 111 G HN 0.569 nan 8.290 nan 0.000 0.457 112 K N 1.528 121.634 120.400 -0.490 0.000 2.450 112 K HA 0.439 4.762 4.320 0.005 0.000 0.257 112 K C -0.753 175.742 176.600 -0.175 0.000 0.953 112 K CA -0.574 55.570 56.287 -0.239 0.000 0.844 112 K CB 2.111 34.516 32.500 -0.159 0.000 1.103 112 K HN 0.477 nan 8.250 nan 0.000 0.429 113 T N 2.331 116.855 114.554 -0.050 0.000 2.829 113 T HA 0.425 4.778 4.350 0.005 0.000 0.280 113 T C -1.248 173.446 174.700 -0.010 0.000 0.999 113 T CA -0.585 61.505 62.100 -0.015 0.000 0.983 113 T CB 0.839 69.743 68.868 0.061 0.000 0.968 113 T HN 0.539 nan 8.240 nan 0.000 0.446 114 K N 3.764 124.156 120.400 -0.013 0.000 2.543 114 K HA 0.465 4.788 4.320 0.005 0.000 0.255 114 K C -1.428 175.177 176.600 0.007 0.000 0.934 114 K CA -0.749 55.534 56.287 -0.006 0.000 0.810 114 K CB 2.189 34.682 32.500 -0.012 0.000 1.315 114 K HN 0.504 nan 8.250 nan 0.000 0.433 115 V N 6.212 126.133 119.914 0.012 0.000 2.479 115 V HA 0.076 4.199 4.120 0.005 0.000 0.281 115 V C 1.229 177.340 176.094 0.029 0.000 1.031 115 V CA 0.215 62.536 62.300 0.035 0.000 1.038 115 V CB 0.391 32.241 31.823 0.044 0.000 0.981 115 V HN 0.726 nan 8.190 nan 0.000 0.478 116 I N 1.251 121.847 120.570 0.042 0.000 4.181 116 I HA 0.416 4.589 4.170 0.005 0.000 0.331 116 I C 0.600 176.728 176.117 0.018 0.000 1.312 116 I CA 0.243 61.562 61.300 0.031 0.000 1.146 116 I CB 0.648 38.673 38.000 0.040 0.000 1.074 116 I HN 0.462 nan 8.210 nan 0.000 0.402 117 S N 0.406 116.123 115.700 0.028 0.000 2.536 117 S HA 0.578 5.052 4.470 0.005 0.000 0.271 117 S C -1.406 173.206 174.600 0.020 0.000 1.134 117 S CA -0.318 57.838 58.200 -0.073 0.000 0.897 117 S CB 2.335 65.541 63.200 0.009 0.000 1.094 117 S HN 0.246 nan 8.310 nan 0.000 0.473 118 F N 3.097 122.868 119.950 -0.298 0.000 2.949 118 F HA 0.489 5.019 4.527 0.006 0.000 0.376 118 F C -1.835 173.931 175.800 -0.056 0.000 1.205 118 F CA -0.335 57.602 58.000 -0.107 0.000 1.155 118 F CB 0.496 39.445 39.000 -0.086 0.000 1.495 118 F HN 0.535 nan 8.300 nan 0.000 0.551 119 Y N 2.126 122.451 120.300 0.041 0.000 2.360 119 Y HA 0.310 4.864 4.550 0.006 0.000 0.337 119 Y C 0.107 175.980 175.900 -0.045 0.000 1.039 119 Y CA -0.999 57.135 58.100 0.056 0.000 1.109 119 Y CB 1.034 39.511 38.460 0.028 0.000 1.201 119 Y HN 0.333 nan 8.280 nan 0.000 0.458 120 D N 2.659 123.058 120.400 -0.002 0.000 2.339 120 D HA 0.121 4.764 4.640 0.005 0.000 0.241 120 D C 0.295 176.543 176.300 -0.087 0.000 1.183 120 D CA -0.062 53.760 54.000 -0.296 0.000 0.859 120 D CB 0.905 41.269 40.800 -0.728 0.000 1.067 120 D HN 0.375 nan 8.370 nan 0.000 0.484 121 K N 2.270 122.659 120.400 -0.018 0.000 2.404 121 K HA 0.160 4.483 4.320 0.005 0.000 0.194 121 K C 1.337 177.956 176.600 0.032 0.000 1.023 121 K CA 0.541 56.865 56.287 0.061 0.000 1.094 121 K CB 0.606 33.258 32.500 0.254 0.000 0.841 121 K HN 0.736 nan 8.250 nan 0.000 0.523 122 G N 1.629 110.416 108.800 -0.021 0.000 2.579 122 G HA2 -0.363 3.600 3.960 0.005 0.000 0.222 122 G HA3 -0.363 3.600 3.960 0.005 0.000 0.222 122 G C 1.120 176.028 174.900 0.014 0.000 1.201 122 G CA 0.425 45.514 45.100 -0.019 0.000 0.710 122 G HN 0.344 nan 8.290 nan 0.000 0.516 123 K N 1.039 121.486 120.400 0.079 0.000 2.361 123 K HA 0.486 4.809 4.320 0.005 0.000 0.194 123 K C 1.138 177.828 176.600 0.149 0.000 1.032 123 K CA 0.692 57.052 56.287 0.121 0.000 1.048 123 K CB 0.812 33.402 32.500 0.151 0.000 0.842 123 K HN 0.849 nan 8.250 nan 0.000 0.526 124 G N -0.579 108.263 108.800 0.071 0.000 2.428 124 G HA2 0.143 4.106 3.960 0.005 0.000 0.305 124 G HA3 0.143 4.106 3.960 0.005 0.000 0.305 124 G C -1.440 173.215 174.900 -0.409 0.000 1.260 124 G CA -0.612 44.279 45.100 -0.348 0.000 0.853 124 G HN -0.146 nan 8.290 nan 0.000 0.480 125 T N 0.543 114.666 114.554 -0.719 0.000 2.807 125 T HA 0.540 4.893 4.350 0.005 0.000 0.279 125 T C -1.032 173.414 174.700 -0.424 0.000 0.993 125 T CA -0.209 61.628 62.100 -0.440 0.000 0.970 125 T CB 1.478 70.098 68.868 -0.415 0.000 0.950 125 T HN 0.587 nan 8.240 nan 0.000 0.441 126 L N 4.797 125.948 121.223 -0.119 0.000 2.262 126 L HA 0.620 4.963 4.340 0.005 0.000 0.288 126 L C -0.382 176.450 176.870 -0.064 0.000 1.035 126 L CA -0.365 54.511 54.840 0.060 0.000 0.820 126 L CB 0.754 42.960 42.059 0.245 0.000 1.204 126 L HN 0.680 nan 8.230 nan 0.000 0.424 127 M N 4.528 124.082 119.600 -0.078 0.000 2.113 127 M HA 0.387 4.870 4.480 0.005 0.000 0.352 127 M C -0.800 175.565 176.300 0.109 0.000 1.170 127 M CA -0.135 55.160 55.300 -0.009 0.000 1.053 127 M CB 0.619 33.242 32.600 0.038 0.000 1.601 127 M HN 0.583 nan 8.290 nan 0.000 0.459 128 E N 3.325 123.601 120.200 0.126 0.000 2.134 128 E HA 0.304 4.657 4.350 0.005 0.000 0.278 128 E C -1.023 175.643 176.600 0.109 0.000 0.959 128 E CA -0.426 56.054 56.400 0.135 0.000 0.783 128 E CB 1.689 31.476 29.700 0.145 0.000 1.095 128 E HN 0.530 nan 8.360 nan 0.000 0.399 129 T N 3.171 117.786 114.554 0.102 0.000 2.772 129 T HA 0.162 4.515 4.350 0.005 0.000 0.288 129 T C -0.397 174.338 174.700 0.058 0.000 0.994 129 T CA -0.533 61.607 62.100 0.067 0.000 0.951 129 T CB 1.160 70.055 68.868 0.046 0.000 0.933 129 T HN 0.364 nan 8.240 nan 0.000 0.447 130 Q N 2.332 122.154 119.800 0.036 0.000 2.243 130 Q HA 0.498 4.842 4.340 0.005 0.000 0.252 130 Q C -1.033 174.951 176.000 -0.028 0.000 0.909 130 Q CA -0.398 55.416 55.803 0.019 0.000 0.922 130 Q CB 0.847 29.595 28.738 0.016 0.000 1.215 130 Q HN 0.537 nan 8.270 nan 0.000 0.427 131 T N 4.195 118.713 114.554 -0.061 0.000 2.840 131 T HA 0.311 4.664 4.350 0.005 0.000 0.287 131 T C -1.127 173.412 174.700 -0.268 0.000 0.991 131 T CA -0.569 61.410 62.100 -0.202 0.000 0.964 131 T CB 1.370 70.099 68.868 -0.233 0.000 0.954 131 T HN 0.562 nan 8.240 nan 0.000 0.438 132 Q N 2.260 121.859 119.800 -0.335 0.000 2.325 132 Q HA 0.517 4.860 4.340 0.005 0.000 0.262 132 Q C -1.194 174.563 176.000 -0.404 0.000 0.968 132 Q CA -0.589 55.063 55.803 -0.252 0.000 0.877 132 Q CB 1.458 30.120 28.738 -0.127 0.000 1.253 132 Q HN 0.508 nan 8.270 nan 0.000 0.448 133 F N 2.062 121.989 119.950 -0.040 0.000 2.443 133 F HA 0.357 4.888 4.527 0.005 0.000 0.335 133 F C 0.372 176.154 175.800 -0.031 0.000 1.104 133 F CA -0.582 57.385 58.000 -0.056 0.000 1.013 133 F CB 1.438 40.415 39.000 -0.039 0.000 1.136 133 F HN 0.452 nan 8.300 nan 0.000 0.470 134 E N 0.636 120.941 120.200 0.176 0.000 2.413 134 E HA 0.549 4.902 4.350 0.005 0.000 0.277 134 E C -1.970 174.681 176.600 0.085 0.000 0.958 134 E CA -1.085 55.373 56.400 0.097 0.000 0.779 134 E CB 2.430 32.156 29.700 0.043 0.000 1.278 134 E HN 0.430 nan 8.360 nan 0.000 0.456 135 D N 0.523 120.961 120.400 0.064 0.000 2.666 135 D HA 0.295 4.939 4.640 0.005 0.000 0.252 135 D C 1.145 177.465 176.300 0.032 0.000 1.143 135 D CA -0.366 53.662 54.000 0.048 0.000 1.096 135 D CB -0.143 40.687 40.800 0.049 0.000 1.260 135 D HN 0.525 nan 8.370 nan 0.000 0.633 136 G N -1.061 107.754 108.800 0.025 0.000 2.470 136 G HA2 -0.232 3.731 3.960 0.005 0.000 0.220 136 G HA3 -0.232 3.731 3.960 0.005 0.000 0.220 136 G C 0.905 175.817 174.900 0.019 0.000 1.121 136 G CA 0.334 45.445 45.100 0.019 0.000 0.766 136 G HN 0.445 nan 8.290 nan 0.000 0.553 137 N N 0.775 119.490 118.700 0.024 0.000 2.336 137 N HA 0.238 4.981 4.740 0.005 0.000 0.189 137 N C 1.153 176.678 175.510 0.026 0.000 1.113 137 N CA 0.886 53.950 53.050 0.024 0.000 0.858 137 N CB 0.965 39.468 38.487 0.026 0.000 0.970 137 N HN 0.464 nan 8.380 nan 0.000 0.471 138 G N 0.908 109.724 108.800 0.028 0.000 2.409 138 G HA2 -0.151 3.812 3.960 0.005 0.000 0.421 138 G HA3 -0.151 3.812 3.960 0.005 0.000 0.421 138 G C -3.099 171.823 174.900 0.038 0.000 1.259 138 G CA -1.107 44.009 45.100 0.028 0.000 1.011 138 G HN -0.060 nan 8.290 nan 0.000 0.497 139 P HA 0.349 nan 4.420 nan 0.000 0.268 139 P C 1.042 178.380 177.300 0.063 0.000 1.205 139 P CA 0.805 63.934 63.100 0.049 0.000 0.771 139 P CB 1.262 32.985 31.700 0.038 0.000 0.858 140 V N 0.418 120.386 119.914 0.090 0.000 3.090 140 V HA 0.698 4.822 4.120 0.005 0.000 0.237 140 V C 0.301 176.456 176.094 0.101 0.000 1.209 140 V CA 0.793 63.146 62.300 0.089 0.000 1.209 140 V CB -0.342 31.532 31.823 0.085 0.000 0.971 140 V HN 0.539 nan 8.190 nan 0.000 0.477 141 A N 0.246 123.155 122.820 0.148 0.000 2.574 141 A HA 0.760 5.083 4.320 0.005 0.000 0.297 141 A C -1.007 176.671 177.584 0.156 0.000 1.062 141 A CA -0.617 51.517 52.037 0.161 0.000 0.686 141 A CB 1.853 20.964 19.000 0.185 0.000 1.285 141 A HN 0.366 nan 8.150 nan 0.000 0.403 142 K N 2.355 122.828 120.400 0.121 0.000 2.413 142 K HA 0.719 5.043 4.320 0.005 0.000 0.257 142 K C -1.669 174.996 176.600 0.108 0.000 0.946 142 K CA -0.455 55.881 56.287 0.081 0.000 0.823 142 K CB 0.905 33.440 32.500 0.058 0.000 1.109 142 K HN 0.680 nan 8.250 nan 0.000 0.427 143 L N 5.620 126.900 121.223 0.094 0.000 2.346 143 L HA 0.594 4.937 4.340 0.005 0.000 0.276 143 L C -0.476 176.457 176.870 0.105 0.000 1.006 143 L CA -1.080 53.838 54.840 0.129 0.000 0.817 143 L CB 1.756 43.914 42.059 0.166 0.000 1.272 143 L HN 0.541 nan 8.230 nan 0.000 0.421 144 I N 1.659 122.310 120.570 0.135 0.000 2.439 144 I HA 0.264 4.437 4.170 0.005 0.000 0.285 144 I C -0.225 176.005 176.117 0.189 0.000 1.021 144 I CA -0.171 61.209 61.300 0.133 0.000 1.091 144 I CB 2.105 40.173 38.000 0.114 0.000 1.242 144 I HN 0.527 nan 8.210 nan 0.000 0.439 145 S N 4.239 120.057 115.700 0.197 0.000 2.462 145 S HA 0.723 5.196 4.470 0.005 0.000 0.294 145 S C -0.097 174.664 174.600 0.268 0.000 1.144 145 S CA -0.506 57.868 58.200 0.292 0.000 1.088 145 S CB 1.146 64.471 63.200 0.207 0.000 1.009 145 S HN 0.764 nan 8.310 nan 0.000 0.484 146 G N 3.062 112.067 108.800 0.341 0.000 2.384 146 G HA2 0.511 4.475 3.960 0.005 0.000 0.316 146 G HA3 0.511 4.475 3.960 0.005 0.000 0.316 146 G C -0.735 174.378 174.900 0.356 0.000 1.160 146 G CA -0.399 44.870 45.100 0.283 0.000 0.936 146 G HN 0.654 nan 8.290 nan 0.000 0.455 147 S N 1.179 117.044 115.700 0.274 0.000 2.489 147 S HA 0.529 5.002 4.470 0.005 0.000 0.291 147 S C -1.100 173.650 174.600 0.249 0.000 1.151 147 S CA -0.415 57.947 58.200 0.269 0.000 1.082 147 S CB 1.225 64.537 63.200 0.186 0.000 1.019 147 S HN 0.487 nan 8.310 nan 0.000 0.492 148 F N 3.578 123.594 119.950 0.110 0.000 2.427 148 F HA 0.586 5.118 4.527 0.007 0.000 0.346 148 F C -0.785 175.044 175.800 0.048 0.000 1.120 148 F CA -0.988 57.047 58.000 0.059 0.000 1.033 148 F CB 0.534 39.573 39.000 0.064 0.000 1.126 148 F HN 0.421 nan 8.300 nan 0.000 0.462 149 I N 7.319 127.563 120.570 -0.545 0.000 2.388 149 I HA 0.318 4.491 4.170 0.005 0.000 0.281 149 I C -0.307 175.427 176.117 -0.638 0.000 1.046 149 I CA -0.738 60.327 61.300 -0.392 0.000 1.187 149 I CB 0.680 38.540 38.000 -0.234 0.000 1.351 149 I HN 0.507 nan 8.210 nan 0.000 0.472 150 R N 4.555 124.821 120.500 -0.390 0.000 2.491 150 R HA 0.541 4.884 4.340 0.005 0.000 0.283 150 R C 0.808 176.995 176.300 -0.188 0.000 1.072 150 R CA 0.388 56.362 56.100 -0.209 0.000 1.048 150 R CB 0.500 30.888 30.300 0.147 0.000 0.983 150 R HN 0.837 nan 8.270 nan 0.000 0.450 151 G N 1.945 110.663 108.800 -0.137 0.000 2.527 151 G HA2 -0.300 3.663 3.960 0.005 0.000 0.218 151 G HA3 -0.300 3.663 3.960 0.005 0.000 0.218 151 G C -0.024 174.817 174.900 -0.098 0.000 1.177 151 G CA 0.050 45.082 45.100 -0.113 0.000 0.695 151 G HN 0.567 nan 8.290 nan 0.000 0.517 152 L N 3.734 124.880 121.223 -0.127 0.000 2.704 152 L HA 0.526 4.869 4.340 0.005 0.000 0.279 152 L C 1.075 178.001 176.870 0.094 0.000 1.147 152 L CA 1.674 56.503 54.840 -0.018 0.000 0.994 152 L CB -0.381 41.661 42.059 -0.028 0.000 1.332 152 L HN 0.831 nan 8.230 nan 0.000 0.471 153 T N -0.060 114.565 114.554 0.119 0.000 2.626 153 T HA 0.745 5.098 4.350 0.005 0.000 0.279 153 T C 0.690 175.468 174.700 0.129 0.000 0.983 153 T CA -0.316 61.820 62.100 0.060 0.000 1.059 153 T CB 1.289 70.137 68.868 -0.033 0.000 1.396 153 T HN 0.923 nan 8.240 nan 0.000 0.519 154 G N 0.122 108.912 108.800 -0.016 0.000 2.157 154 G HA2 -0.132 3.832 3.960 0.005 0.000 0.248 154 G HA3 -0.132 3.832 3.960 0.005 0.000 0.248 154 G C -0.165 174.793 174.900 0.096 0.000 0.979 154 G CA 0.635 45.757 45.100 0.037 0.000 0.650 154 G HN 1.504 nan 8.290 nan 0.000 0.529 155 Y N -1.013 119.316 120.300 0.048 0.000 2.630 155 Y HA 0.852 5.405 4.550 0.006 0.000 0.337 155 Y C 0.034 175.975 175.900 0.068 0.000 1.051 155 Y CA -1.847 56.288 58.100 0.058 0.000 1.121 155 Y CB 0.942 39.450 38.460 0.080 0.000 1.299 155 Y HN 0.105 nan 8.280 nan 0.000 0.498 156 E N 0.953 121.294 120.200 0.235 0.000 2.223 156 E HA 0.459 4.812 4.350 0.005 0.000 0.282 156 E C -0.223 176.553 176.600 0.294 0.000 1.046 156 E CA -0.184 56.310 56.400 0.156 0.000 0.857 156 E CB 0.665 30.440 29.700 0.126 0.000 1.055 156 E HN 0.966 nan 8.360 nan 0.000 0.409 157 G N 4.042 112.951 108.800 0.183 0.000 2.400 157 G HA2 0.496 4.459 3.960 0.005 0.000 0.301 157 G HA3 0.496 4.459 3.960 0.005 0.000 0.301 157 G C -0.785 174.214 174.900 0.166 0.000 1.154 157 G CA -0.588 44.679 45.100 0.278 0.000 0.852 157 G HN 0.495 nan 8.290 nan 0.000 0.511 158 K N -0.166 120.219 120.400 -0.025 0.000 2.512 158 K HA 0.779 5.102 4.320 0.005 0.000 0.263 158 K C -0.223 176.055 176.600 -0.537 0.000 0.966 158 K CA -0.630 55.572 56.287 -0.142 0.000 0.851 158 K CB 2.757 35.242 32.500 -0.025 0.000 1.395 158 K HN 0.929 nan 8.250 nan 0.000 0.440 159 G N 0.514 109.103 108.800 -0.352 0.000 2.325 159 G HA2 0.186 4.149 3.960 0.005 0.000 0.295 159 G HA3 0.186 4.149 3.960 0.005 0.000 0.295 159 G C -1.700 173.235 174.900 0.057 0.000 1.274 159 G CA -1.096 43.840 45.100 -0.274 0.000 0.857 159 G HN 0.633 nan 8.290 nan 0.000 0.499 160 R N -0.324 120.248 120.500 0.120 0.000 2.738 160 R HA 0.571 4.915 4.340 0.005 0.000 0.268 160 R C 0.097 176.517 176.300 0.200 0.000 1.062 160 R CA -0.329 55.855 56.100 0.139 0.000 1.158 160 R CB 0.480 30.846 30.300 0.111 0.000 1.046 160 R HN 0.392 nan 8.270 nan 0.000 0.493 161 K N 2.807 123.282 120.400 0.125 0.000 2.382 161 K HA 0.077 4.400 4.320 0.005 0.000 0.286 161 K C -0.724 175.920 176.600 0.074 0.000 1.062 161 K CA 0.191 56.534 56.287 0.093 0.000 1.000 161 K CB -0.041 32.493 32.500 0.056 0.000 0.954 161 K HN 0.561 nan 8.250 nan 0.000 0.470 162 L N 7.170 128.424 121.223 0.051 0.000 2.397 162 L HA 0.318 4.661 4.340 0.005 0.000 0.271 162 L C -1.325 175.545 176.870 -0.001 0.000 1.148 162 L CA -1.946 52.907 54.840 0.021 0.000 0.825 162 L CB 0.233 42.269 42.059 -0.039 0.000 1.117 162 L HN 0.713 nan 8.230 nan 0.000 0.456 163 P HA 0.126 nan 4.420 nan 0.000 0.272 163 P C -0.646 176.636 177.300 -0.030 0.000 1.240 163 P CA -0.578 62.516 63.100 -0.011 0.000 0.791 163 P CB 0.557 32.254 31.700 -0.005 0.000 0.978 164 A N 1.697 124.496 122.820 -0.035 0.000 2.531 164 A HA 0.021 4.344 4.320 0.005 0.000 0.236 164 A C 0.788 178.338 177.584 -0.058 0.000 1.062 164 A CA -0.126 51.883 52.037 -0.047 0.000 0.760 164 A CB -0.396 18.577 19.000 -0.045 0.000 0.995 164 A HN 0.643 nan 8.150 nan 0.000 0.501 165 R N 2.407 122.866 120.500 -0.069 0.000 2.522 165 R HA 0.249 4.593 4.340 0.005 0.000 0.284 165 R C -0.724 175.521 176.300 -0.091 0.000 1.032 165 R CA -0.262 55.789 56.100 -0.082 0.000 1.049 165 R CB 0.103 30.351 30.300 -0.086 0.000 0.956 165 R HN 0.453 nan 8.270 nan 0.000 0.422 166 V N 5.863 125.713 119.914 -0.106 0.000 2.479 166 V HA 0.003 4.126 4.120 0.005 0.000 0.281 166 V C 0.232 176.240 176.094 -0.143 0.000 1.031 166 V CA 0.353 62.579 62.300 -0.123 0.000 1.038 166 V CB 1.034 32.769 31.823 -0.146 0.000 0.981 166 V HN 0.797 nan 8.190 nan 0.000 0.478 167 Q N 4.805 124.517 119.800 -0.146 0.000 2.398 167 Q HA 0.416 4.759 4.340 0.005 0.000 0.251 167 Q C -0.600 175.253 176.000 -0.244 0.000 0.999 167 Q CA -0.652 55.049 55.803 -0.170 0.000 0.874 167 Q CB 1.482 30.137 28.738 -0.139 0.000 1.215 167 Q HN 0.538 nan 8.270 nan 0.000 0.470 168 I N 4.835 125.221 120.570 -0.306 0.000 2.598 168 I HA 0.086 4.259 4.170 0.005 0.000 0.284 168 I C -1.876 173.883 176.117 -0.597 0.000 1.140 168 I CA -2.078 58.910 61.300 -0.520 0.000 1.420 168 I CB -0.232 37.467 38.000 -0.501 0.000 1.387 168 I HN 0.317 nan 8.210 nan 0.000 0.553 169 P HA 0.109 nan 4.420 nan 0.000 0.269 169 P C 0.518 177.528 177.300 -0.483 0.000 1.209 169 P CA -0.311 62.428 63.100 -0.602 0.000 0.776 169 P CB 0.707 32.024 31.700 -0.638 0.000 0.876 170 K N 1.383 121.661 120.400 -0.204 0.000 2.365 170 K HA 0.001 4.324 4.320 0.005 0.000 0.197 170 K C 0.994 177.624 176.600 0.049 0.000 1.042 170 K CA 0.575 56.818 56.287 -0.073 0.000 0.987 170 K CB -0.134 32.335 32.500 -0.052 0.000 0.779 170 K HN 0.582 nan 8.250 nan 0.000 0.484 171 R N 1.202 121.754 120.500 0.086 0.000 2.827 171 R HA 0.076 4.419 4.340 0.005 0.000 0.269 171 R C 0.147 176.675 176.300 0.380 0.000 1.048 171 R CA -0.331 55.882 56.100 0.189 0.000 1.173 171 R CB 0.173 30.577 30.300 0.172 0.000 1.070 171 R HN -0.051 nan 8.270 nan 0.000 0.498 172 Q N 1.051 120.989 119.800 0.229 0.000 2.349 172 Q HA 0.081 4.425 4.340 0.005 0.000 0.287 172 Q C -1.986 174.055 176.000 0.067 0.000 1.044 172 Q CA -1.350 54.541 55.803 0.148 0.000 0.918 172 Q CB 0.579 29.336 28.738 0.032 0.000 1.242 172 Q HN 0.413 nan 8.270 nan 0.000 0.405 173 P HA -0.066 nan 4.420 nan 0.000 0.267 173 P C -0.564 176.406 177.300 -0.550 0.000 1.200 173 P CA 0.043 62.553 63.100 -0.983 0.000 0.772 173 P CB 0.592 31.710 31.700 -0.970 0.000 0.855 174 D N 1.093 121.159 120.400 -0.556 0.000 2.149 174 D HA 0.003 4.647 4.640 0.005 0.000 0.201 174 D C 0.277 176.013 176.300 -0.940 0.000 0.972 174 D CA 1.634 55.255 54.000 -0.632 0.000 0.835 174 D CB -0.053 40.426 40.800 -0.534 0.000 0.966 174 D HN 0.323 nan 8.370 nan 0.000 0.476 175 F N -0.049 119.802 119.950 -0.164 0.000 2.588 175 F HA 0.393 4.924 4.527 0.006 0.000 0.310 175 F C 0.139 175.834 175.800 -0.176 0.000 1.082 175 F CA -1.040 56.873 58.000 -0.145 0.000 0.929 175 F CB 1.584 40.500 39.000 -0.140 0.000 1.254 175 F HN -0.383 nan 8.300 nan 0.000 0.455 176 N N 0.962 119.692 118.700 0.050 0.000 2.229 176 N HA 0.411 5.154 4.740 0.005 0.000 0.298 176 N C -2.028 173.483 175.510 0.002 0.000 1.114 176 N CA -0.542 52.500 53.050 -0.013 0.000 0.776 176 N CB 2.778 41.239 38.487 -0.044 0.000 1.501 176 N HN 0.589 nan 8.380 nan 0.000 0.474 177 D N 0.317 120.715 120.400 -0.003 0.000 2.596 177 D HA 0.331 4.974 4.640 0.005 0.000 0.234 177 D C -1.327 174.987 176.300 0.024 0.000 1.181 177 D CA -0.270 53.731 54.000 0.002 0.000 0.856 177 D CB 2.162 42.951 40.800 -0.018 0.000 1.498 177 D HN 0.616 nan 8.370 nan 0.000 0.446 178 E N 0.459 120.686 120.200 0.044 0.000 2.383 178 E HA 0.608 4.962 4.350 0.005 0.000 0.275 178 E C -1.628 175.056 176.600 0.141 0.000 0.918 178 E CA -1.004 55.437 56.400 0.067 0.000 0.764 178 E CB 2.267 31.983 29.700 0.028 0.000 1.252 178 E HN 0.199 nan 8.360 nan 0.000 0.449 179 F N 1.956 121.884 119.950 -0.037 0.000 2.562 179 F HA 0.409 4.939 4.527 0.006 0.000 0.319 179 F C -1.110 174.664 175.800 -0.045 0.000 1.154 179 F CA -1.051 56.921 58.000 -0.047 0.000 0.931 179 F CB 1.991 40.951 39.000 -0.066 0.000 1.198 179 F HN 0.474 nan 8.300 nan 0.000 0.444 180 K N 4.845 124.812 120.400 -0.723 0.000 2.315 180 K HA 0.268 4.591 4.320 0.005 0.000 0.291 180 K C -0.074 175.932 176.600 -0.989 0.000 1.074 180 K CA -0.056 55.858 56.287 -0.622 0.000 0.936 180 K CB 0.147 32.404 32.500 -0.404 0.000 1.049 180 K HN 0.697 nan 8.250 nan 0.000 0.471 181 T N 1.148 115.379 114.554 -0.538 0.000 2.898 181 T HA 0.142 4.495 4.350 0.005 0.000 0.301 181 T C 0.320 174.881 174.700 -0.231 0.000 1.049 181 T CA -0.753 61.166 62.100 -0.302 0.000 1.095 181 T CB 1.158 69.998 68.868 -0.046 0.000 0.976 181 T HN 0.489 nan 8.240 nan 0.000 0.539 182 S N 2.494 118.113 115.700 -0.135 0.000 2.580 182 S HA 0.300 4.773 4.470 0.005 0.000 0.274 182 S C -1.224 173.276 174.600 -0.166 0.000 1.329 182 S CA -1.745 56.373 58.200 -0.137 0.000 1.036 182 S CB 0.464 63.630 63.200 -0.056 0.000 0.919 182 S HN 0.676 nan 8.310 nan 0.000 0.515 183 P HA -0.087 nan 4.420 nan 0.000 0.223 183 P C -0.080 177.031 177.300 -0.315 0.000 1.144 183 P CA 1.409 64.304 63.100 -0.343 0.000 0.783 183 P CB -0.313 31.088 31.700 -0.499 0.000 0.771 184 H N -1.954 117.124 119.070 0.014 0.000 2.505 184 H HA 0.210 4.770 4.556 0.007 0.000 0.286 184 H C 1.949 177.295 175.328 0.029 0.000 1.072 184 H CA -0.289 55.774 56.048 0.024 0.000 1.141 184 H CB 0.156 29.929 29.762 0.019 0.000 1.550 184 H HN -0.003 nan 8.280 nan 0.000 0.547 185 Q N 1.666 121.509 119.800 0.073 0.000 2.096 185 Q HA -0.136 4.207 4.340 0.005 0.000 0.204 185 Q C 2.314 178.359 176.000 0.076 0.000 0.982 185 Q CA 1.752 57.591 55.803 0.061 0.000 0.850 185 Q CB -0.124 28.632 28.738 0.029 0.000 0.901 185 Q HN 0.565 nan 8.270 nan 0.000 0.422 186 A N -0.106 122.776 122.820 0.103 0.000 1.969 186 A HA -0.207 4.117 4.320 0.005 0.000 0.218 186 A C 1.908 179.584 177.584 0.153 0.000 1.169 186 A CA 1.421 53.564 52.037 0.177 0.000 0.635 186 A CB -0.447 18.680 19.000 0.212 0.000 0.810 186 A HN 0.543 nan 8.150 nan 0.000 0.445 187 Q N -0.499 119.375 119.800 0.124 0.000 2.170 187 Q HA -0.096 4.247 4.340 0.005 0.000 0.203 187 Q C 1.966 177.990 176.000 0.040 0.000 0.976 187 Q CA 1.586 57.443 55.803 0.089 0.000 0.858 187 Q CB -0.219 28.575 28.738 0.094 0.000 0.907 187 Q HN 0.565 nan 8.270 nan 0.000 0.433 188 V N -0.689 119.246 119.914 0.036 0.000 2.426 188 V HA -0.183 3.940 4.120 0.005 0.000 0.242 188 V C 1.776 177.823 176.094 -0.077 0.000 1.036 188 V CA 1.181 63.477 62.300 -0.005 0.000 1.044 188 V CB -0.644 31.188 31.823 0.015 0.000 0.688 188 V HN 0.289 nan 8.190 nan 0.000 0.462 189 Y N 2.741 122.917 120.300 -0.206 0.000 2.207 189 Y HA -0.269 4.285 4.550 0.007 0.000 0.287 189 Y C 2.778 178.386 175.900 -0.486 0.000 1.156 189 Y CA 2.166 60.050 58.100 -0.359 0.000 1.182 189 Y CB -0.244 37.934 38.460 -0.470 0.000 0.979 189 Y HN 0.271 nan 8.280 nan 0.000 0.521 190 R N 0.269 120.473 120.500 -0.494 0.000 2.200 190 R HA -0.147 4.196 4.340 0.005 0.000 0.234 190 R C 1.589 177.362 176.300 -0.877 0.000 1.127 190 R CA 1.798 57.517 56.100 -0.635 0.000 0.989 190 R CB -1.135 28.992 30.300 -0.288 0.000 0.869 190 R HN 0.433 nan 8.270 nan 0.000 0.459 191 L N 1.044 121.962 121.223 -0.508 0.000 2.551 191 L HA 0.029 4.372 4.340 0.005 0.000 0.228 191 L C 1.381 178.145 176.870 -0.177 0.000 1.153 191 L CA 0.526 55.216 54.840 -0.250 0.000 0.851 191 L CB -0.073 41.953 42.059 -0.055 0.000 0.959 191 L HN 0.183 nan 8.230 nan 0.000 0.451 192 S N -0.454 115.031 115.700 -0.359 0.000 2.593 192 S HA 0.232 4.705 4.470 0.005 0.000 0.217 192 S C 1.425 175.920 174.600 -0.175 0.000 0.966 192 S CA 0.741 58.822 58.200 -0.199 0.000 0.914 192 S CB 0.595 63.668 63.200 -0.211 0.000 0.776 192 S HN 0.675 nan 8.310 nan 0.000 0.523 193 G N 1.195 109.845 108.800 -0.250 0.000 3.033 193 G HA2 -0.131 3.832 3.960 0.005 0.000 0.208 193 G HA3 -0.131 3.832 3.960 0.005 0.000 0.208 193 G C -0.392 174.523 174.900 0.025 0.000 1.006 193 G CA -0.326 44.799 45.100 0.042 0.000 0.808 193 G HN 0.396 nan 8.290 nan 0.000 0.499 194 D N 0.434 120.590 120.400 -0.406 0.000 2.467 194 D HA 0.515 5.159 4.640 0.005 0.000 0.220 194 D C 0.208 176.477 176.300 -0.051 0.000 1.103 194 D CA -0.701 53.185 54.000 -0.190 0.000 0.886 194 D CB 0.085 40.596 40.800 -0.482 0.000 1.025 194 D HN 0.320 nan 8.370 nan 0.000 0.514 195 Y N 1.525 121.957 120.300 0.220 0.000 2.493 195 Y HA 0.125 4.678 4.550 0.006 0.000 0.275 195 Y C 1.183 177.133 175.900 0.083 0.000 1.183 195 Y CA -0.715 57.486 58.100 0.169 0.000 1.258 195 Y CB -0.181 38.378 38.460 0.165 0.000 1.108 195 Y HN 0.284 nan 8.280 nan 0.000 0.521 196 N N 1.378 120.043 118.700 -0.060 0.000 2.132 196 N HA -0.148 4.595 4.740 0.005 0.000 0.280 196 N C 1.301 176.664 175.510 -0.245 0.000 1.318 196 N CA 0.980 53.706 53.050 -0.541 0.000 0.822 196 N CB 0.823 38.625 38.487 -1.143 0.000 1.058 196 N HN 0.378 nan 8.380 nan 0.000 0.489 197 S N 3.477 119.088 115.700 -0.148 0.000 2.442 197 S HA -0.197 4.276 4.470 0.005 0.000 0.236 197 S C 1.897 176.400 174.600 -0.161 0.000 1.007 197 S CA 0.477 58.632 58.200 -0.075 0.000 0.965 197 S CB -0.197 62.999 63.200 -0.007 0.000 0.773 197 S HN 0.579 nan 8.310 nan 0.000 0.504 198 L N 2.229 123.249 121.223 -0.338 0.000 2.129 198 L HA -0.126 4.218 4.340 0.005 0.000 0.212 198 L C 1.911 178.494 176.870 -0.479 0.000 1.087 198 L CA 1.848 56.429 54.840 -0.431 0.000 0.757 198 L CB -0.777 40.906 42.059 -0.625 0.000 0.896 198 L HN 0.420 nan 8.230 nan 0.000 0.434 199 H N -2.064 116.866 119.070 -0.234 0.000 2.539 199 H HA 0.223 4.782 4.556 0.005 0.000 0.269 199 H C 1.673 176.956 175.328 -0.076 0.000 0.980 199 H CA 0.999 56.902 56.048 -0.242 0.000 1.152 199 H CB 0.951 30.396 29.762 -0.529 0.000 1.407 199 H HN 0.471 nan 8.280 nan 0.000 0.564 200 I N -0.608 119.980 120.570 0.029 0.000 4.881 200 I HA 0.035 4.208 4.170 0.005 0.000 0.319 200 I C -0.395 175.750 176.117 0.048 0.000 1.205 200 I CA 0.032 61.371 61.300 0.064 0.000 1.368 200 I CB 1.151 39.205 38.000 0.090 0.000 1.484 200 I HN -0.175 nan 8.210 nan 0.000 0.486 201 D N 2.226 122.642 120.400 0.027 0.000 2.339 201 D HA 0.199 4.842 4.640 0.005 0.000 0.241 201 D C -1.815 174.506 176.300 0.035 0.000 1.183 201 D CA -2.287 51.732 54.000 0.032 0.000 0.859 201 D CB 1.722 42.538 40.800 0.027 0.000 1.067 201 D HN 0.075 nan 8.370 nan 0.000 0.484 202 P HA -0.111 nan 4.420 nan 0.000 0.218 202 P C 1.011 178.344 177.300 0.054 0.000 1.148 202 P CA 0.791 63.923 63.100 0.053 0.000 0.822 202 P CB 0.486 32.214 31.700 0.046 0.000 0.784 203 E N -0.588 119.638 120.200 0.043 0.000 2.106 203 E HA -0.094 4.259 4.350 0.005 0.000 0.192 203 E C 2.008 178.634 176.600 0.043 0.000 0.984 203 E CA 0.890 57.313 56.400 0.039 0.000 0.806 203 E CB -0.665 29.054 29.700 0.031 0.000 0.750 203 E HN 0.242 nan 8.360 nan 0.000 0.458 204 I N 0.897 121.491 120.570 0.041 0.000 2.394 204 I HA -0.151 4.022 4.170 0.005 0.000 0.251 204 I C 2.301 178.459 176.117 0.069 0.000 1.136 204 I CA 0.823 62.147 61.300 0.040 0.000 1.425 204 I CB -1.309 36.702 38.000 0.017 0.000 1.079 204 I HN -0.071 nan 8.210 nan 0.000 0.425 205 A N 1.109 123.983 122.820 0.090 0.000 1.855 205 A HA -0.186 4.138 4.320 0.005 0.000 0.215 205 A C 2.357 180.068 177.584 0.212 0.000 1.191 205 A CA 1.338 53.489 52.037 0.191 0.000 0.613 205 A CB -0.484 18.616 19.000 0.166 0.000 0.829 205 A HN 0.293 nan 8.150 nan 0.000 0.442 206 K N 0.014 120.491 120.400 0.128 0.000 2.147 206 K HA -0.127 4.197 4.320 0.005 0.000 0.205 206 K C 2.358 178.985 176.600 0.045 0.000 1.049 206 K CA 1.304 57.641 56.287 0.082 0.000 0.936 206 K CB -0.189 32.344 32.500 0.055 0.000 0.722 206 K HN 0.512 nan 8.250 nan 0.000 0.446 207 S N 0.928 116.657 115.700 0.048 0.000 2.383 207 S HA -0.111 4.362 4.470 0.005 0.000 0.229 207 S C 1.727 176.334 174.600 0.011 0.000 1.030 207 S CA 1.549 59.767 58.200 0.029 0.000 1.002 207 S CB -0.119 63.102 63.200 0.036 0.000 0.829 207 S HN 0.208 nan 8.310 nan 0.000 0.467 208 V N -2.631 117.289 119.914 0.011 0.000 3.483 208 V HA 0.724 4.847 4.120 0.005 0.000 0.301 208 V C 1.333 177.279 176.094 -0.247 0.000 1.389 208 V CA 0.349 62.616 62.300 -0.056 0.000 1.101 208 V CB -0.556 31.277 31.823 0.016 0.000 0.971 208 V HN 0.668 nan 8.190 nan 0.000 0.434 209 G N -0.033 108.644 108.800 -0.205 0.000 2.255 209 G HA2 -0.187 3.776 3.960 0.005 0.000 0.196 209 G HA3 -0.187 3.776 3.960 0.005 0.000 0.196 209 G C -0.284 174.470 174.900 -0.243 0.000 0.998 209 G CA -0.171 44.767 45.100 -0.271 0.000 0.656 209 G HN 0.421 nan 8.290 nan 0.000 0.490 210 F N 1.965 121.963 119.950 0.080 0.000 2.389 210 F HA 0.458 4.987 4.527 0.004 0.000 0.337 210 F C 1.907 177.747 175.800 0.067 0.000 1.112 210 F CA -0.088 57.990 58.000 0.130 0.000 1.192 210 F CB 1.066 40.190 39.000 0.206 0.000 1.185 210 F HN 0.158 nan 8.300 nan 0.000 0.552 211 K N 0.698 121.226 120.400 0.213 0.000 2.211 211 K HA -0.041 4.282 4.320 0.005 0.000 0.203 211 K C -0.164 176.457 176.600 0.035 0.000 1.050 211 K CA 1.023 57.331 56.287 0.035 0.000 0.945 211 K CB -0.043 32.391 32.500 -0.110 0.000 0.732 211 K HN 0.813 nan 8.250 nan 0.000 0.451 212 Q N -0.448 119.408 119.800 0.093 0.000 2.630 212 Q HA 0.442 4.785 4.340 0.005 0.000 0.295 212 Q C -3.167 172.943 176.000 0.183 0.000 0.944 212 Q CA -2.614 53.245 55.803 0.093 0.000 0.766 212 Q CB 1.414 30.156 28.738 0.006 0.000 1.471 212 Q HN -0.240 nan 8.270 nan 0.000 0.416 213 P HA 0.055 nan 4.420 nan 0.000 0.267 213 P C -0.606 176.724 177.300 0.051 0.000 1.200 213 P CA 0.152 63.284 63.100 0.054 0.000 0.772 213 P CB 0.260 31.989 31.700 0.049 0.000 0.855 214 I N -0.061 120.415 120.570 -0.157 0.000 2.566 214 I HA 0.456 4.629 4.170 0.005 0.000 0.303 214 I C -0.164 175.903 176.117 -0.085 0.000 0.983 214 I CA -1.303 59.829 61.300 -0.280 0.000 1.235 214 I CB 0.873 38.455 38.000 -0.697 0.000 1.386 214 I HN 0.050 nan 8.210 nan 0.000 0.494 215 L N 4.613 125.739 121.223 -0.162 0.000 2.426 215 L HA 0.264 4.607 4.340 0.005 0.000 0.271 215 L C -0.064 176.624 176.870 -0.302 0.000 1.169 215 L CA 0.387 55.137 54.840 -0.150 0.000 0.836 215 L CB -0.043 41.935 42.059 -0.135 0.000 1.112 215 L HN 0.542 nan 8.230 nan 0.000 0.465 216 H N 3.376 122.064 119.070 -0.636 0.000 3.094 216 H HA 0.097 4.656 4.556 0.005 0.000 0.320 216 H C 1.301 176.325 175.328 -0.506 0.000 1.000 216 H CA 0.992 56.575 56.048 -0.775 0.000 1.413 216 H CB 0.514 29.859 29.762 -0.696 0.000 1.405 216 H HN 0.826 nan 8.280 nan 0.000 0.586 217 G N 3.085 111.668 108.800 -0.361 0.000 2.442 217 G HA2 -0.238 3.726 3.960 0.005 0.000 0.219 217 G HA3 -0.238 3.726 3.960 0.005 0.000 0.219 217 G C 1.507 176.207 174.900 -0.333 0.000 1.141 217 G CA 0.571 45.352 45.100 -0.533 0.000 0.763 217 G HN 0.592 nan 8.290 nan 0.000 0.554 218 L N -0.211 120.888 121.223 -0.208 0.000 2.201 218 L HA -0.040 4.303 4.340 0.005 0.000 0.212 218 L C 2.935 179.702 176.870 -0.172 0.000 1.105 218 L CA 0.432 55.294 54.840 0.036 0.000 0.775 218 L CB -0.351 41.841 42.059 0.222 0.000 0.913 218 L HN 0.415 nan 8.230 nan 0.000 0.440 219 C N -0.727 118.183 119.300 -0.650 0.000 2.453 219 C HA -0.128 4.335 4.460 0.005 0.000 0.277 219 C C 3.142 177.904 174.990 -0.380 0.000 1.262 219 C CA 1.288 59.747 59.018 -0.932 0.000 1.718 219 C CB -0.450 26.512 27.740 -1.297 0.000 2.031 219 C HN 0.509 nan 8.230 nan 0.000 0.480 220 S N 0.416 115.987 115.700 -0.215 0.000 2.370 220 S HA -0.265 4.209 4.470 0.005 0.000 0.226 220 S C 1.824 176.455 174.600 0.052 0.000 1.033 220 S CA 2.089 60.261 58.200 -0.046 0.000 1.011 220 S CB -0.552 62.662 63.200 0.024 0.000 0.852 220 S HN 0.770 nan 8.310 nan 0.000 0.457 221 M N 1.262 120.951 119.600 0.149 0.000 2.159 221 M HA -0.085 4.398 4.480 0.005 0.000 0.263 221 M C 2.119 178.500 176.300 0.134 0.000 1.063 221 M CA 1.658 57.096 55.300 0.232 0.000 1.110 221 M CB -0.620 32.205 32.600 0.375 0.000 1.374 221 M HN 0.418 nan 8.290 nan 0.000 0.411 222 G N -0.459 108.357 108.800 0.027 0.000 2.418 222 G HA2 -0.182 3.781 3.960 0.005 0.000 0.217 222 G HA3 -0.182 3.781 3.960 0.005 0.000 0.217 222 G C 1.316 176.080 174.900 -0.226 0.000 1.158 222 G CA 1.057 46.102 45.100 -0.091 0.000 0.771 222 G HN 0.393 nan 8.290 nan 0.000 0.545 223 V N 1.576 121.357 119.914 -0.222 0.000 2.295 223 V HA -0.150 3.973 4.120 0.005 0.000 0.246 223 V C 3.339 179.356 176.094 -0.129 0.000 1.049 223 V CA 2.090 64.250 62.300 -0.234 0.000 1.024 223 V CB -0.906 30.842 31.823 -0.125 0.000 0.648 223 V HN 0.484 nan 8.190 nan 0.000 0.447 224 A N -0.376 122.417 122.820 -0.045 0.000 1.902 224 A HA -0.214 4.110 4.320 0.005 0.000 0.217 224 A C 2.479 179.957 177.584 -0.176 0.000 1.181 224 A CA 2.259 54.251 52.037 -0.075 0.000 0.623 224 A CB -0.744 18.282 19.000 0.043 0.000 0.818 224 A HN 0.514 nan 8.150 nan 0.000 0.443 225 S N -0.463 115.217 115.700 -0.033 0.000 2.383 225 S HA -0.175 4.298 4.470 0.005 0.000 0.229 225 S C 2.036 176.810 174.600 0.289 0.000 1.030 225 S CA 1.460 59.746 58.200 0.144 0.000 1.002 225 S CB -0.315 63.155 63.200 0.450 0.000 0.829 225 S HN 0.610 nan 8.310 nan 0.000 0.467 226 R N 1.173 121.769 120.500 0.161 0.000 2.081 226 R HA -0.038 4.306 4.340 0.005 0.000 0.235 226 R C 2.620 178.971 176.300 0.085 0.000 1.131 226 R CA 1.347 57.513 56.100 0.111 0.000 0.960 226 R CB -0.527 29.612 30.300 -0.269 0.000 0.856 226 R HN 0.417 nan 8.270 nan 0.000 0.436 227 A N 1.083 123.878 122.820 -0.043 0.000 1.902 227 A HA -0.128 4.195 4.320 0.005 0.000 0.217 227 A C 2.172 179.681 177.584 -0.125 0.000 1.181 227 A CA 1.178 53.167 52.037 -0.080 0.000 0.623 227 A CB -0.506 18.438 19.000 -0.092 0.000 0.818 227 A HN 0.169 nan 8.150 nan 0.000 0.443 228 L N -2.168 118.928 121.223 -0.211 0.000 2.046 228 L HA -0.138 4.205 4.340 0.005 0.000 0.208 228 L C 2.463 179.233 176.870 -0.167 0.000 1.077 228 L CA 1.627 56.257 54.840 -0.350 0.000 0.747 228 L CB -0.568 40.825 42.059 -1.110 0.000 0.896 228 L HN 0.501 nan 8.230 nan 0.000 0.432 229 F N 0.924 120.810 119.950 -0.106 0.000 2.134 229 F HA -0.250 4.280 4.527 0.005 0.000 0.299 229 F C 2.614 178.438 175.800 0.041 0.000 1.097 229 F CA 1.779 59.842 58.000 0.104 0.000 1.264 229 F CB -0.138 38.983 39.000 0.202 0.000 1.001 229 F HN -0.120 nan 8.300 nan 0.000 0.479 230 K N -0.290 120.133 120.400 0.039 0.000 2.057 230 K HA -0.262 4.062 4.320 0.005 0.000 0.207 230 K C 2.235 178.641 176.600 -0.322 0.000 1.049 230 K CA 1.690 57.919 56.287 -0.098 0.000 0.931 230 K CB -0.249 32.250 32.500 -0.002 0.000 0.714 230 K HN 0.290 nan 8.250 nan 0.000 0.440 231 Q N -0.504 119.024 119.800 -0.453 0.000 2.083 231 Q HA -0.058 4.285 4.340 0.005 0.000 0.198 231 Q C 1.225 176.614 176.000 -1.018 0.000 0.969 231 Q CA 1.747 57.026 55.803 -0.875 0.000 0.838 231 Q CB 0.088 28.063 28.738 -1.271 0.000 0.900 231 Q HN 0.333 nan 8.270 nan 0.000 0.436 232 F N -2.600 117.078 119.950 -0.454 0.000 2.680 232 F HA 0.189 4.718 4.527 0.004 0.000 0.290 232 F C 1.772 177.296 175.800 -0.460 0.000 1.114 232 F CA -0.212 57.441 58.000 -0.579 0.000 1.333 232 F CB 0.083 38.520 39.000 -0.939 0.000 1.091 232 F HN 0.038 nan 8.300 nan 0.000 0.606 233 C N 0.269 119.410 119.300 -0.265 0.000 2.626 233 C HA 0.420 4.883 4.460 0.005 0.000 0.266 233 C C 1.890 176.721 174.990 -0.264 0.000 1.317 233 C CA 0.275 59.164 59.018 -0.215 0.000 1.716 233 C CB -1.353 26.254 27.740 -0.222 0.000 1.819 233 C HN 0.738 nan 8.230 nan 0.000 0.578 234 G N 0.726 109.344 108.800 -0.303 0.000 2.356 234 G HA2 0.034 3.998 3.960 0.005 0.000 0.296 234 G HA3 0.034 3.998 3.960 0.005 0.000 0.296 234 G C 0.967 175.769 174.900 -0.164 0.000 1.022 234 G CA 0.530 45.515 45.100 -0.193 0.000 0.961 234 G HN 1.490 nan 8.290 nan 0.000 0.510 235 G N -0.989 107.636 108.800 -0.292 0.000 2.166 235 G HA2 -0.179 3.785 3.960 0.005 0.000 0.260 235 G HA3 -0.179 3.785 3.960 0.005 0.000 0.260 235 G C 0.079 175.080 174.900 0.168 0.000 0.986 235 G CA 0.992 46.077 45.100 -0.024 0.000 0.683 235 G HN 1.492 nan 8.290 nan 0.000 0.527 236 D N -0.222 120.264 120.400 0.144 0.000 2.462 236 D HA 0.479 5.122 4.640 0.005 0.000 0.245 236 D C 1.633 178.189 176.300 0.425 0.000 1.122 236 D CA 0.026 54.166 54.000 0.233 0.000 0.864 236 D CB 1.343 42.217 40.800 0.123 0.000 1.098 236 D HN 0.507 nan 8.370 nan 0.000 0.541 237 V N 2.691 122.856 119.914 0.419 0.000 2.594 237 V HA -0.089 4.035 4.120 0.005 0.000 0.253 237 V C 1.996 178.245 176.094 0.260 0.000 1.069 237 V CA 1.729 64.236 62.300 0.344 0.000 1.082 237 V CB -1.046 30.814 31.823 0.062 0.000 0.680 237 V HN 0.488 nan 8.190 nan 0.000 0.469 238 A N 0.579 123.513 122.820 0.190 0.000 2.125 238 A HA -0.087 4.237 4.320 0.005 0.000 0.219 238 A C 2.360 180.050 177.584 0.176 0.000 1.156 238 A CA 1.565 53.690 52.037 0.147 0.000 0.671 238 A CB -0.559 18.500 19.000 0.099 0.000 0.794 238 A HN 0.621 nan 8.150 nan 0.000 0.459 239 R N -2.237 118.402 120.500 0.232 0.000 2.240 239 R HA 0.108 4.452 4.340 0.005 0.000 0.203 239 R C -0.130 176.339 176.300 0.281 0.000 1.011 239 R CA 0.025 56.261 56.100 0.226 0.000 1.007 239 R CB -0.136 30.300 30.300 0.225 0.000 0.911 239 R HN 0.522 nan 8.270 nan 0.000 0.468 240 F N 2.220 122.303 119.950 0.222 0.000 2.439 240 F HA 0.067 4.597 4.527 0.005 0.000 0.356 240 F C 1.001 176.870 175.800 0.116 0.000 1.161 240 F CA -0.130 58.026 58.000 0.260 0.000 1.151 240 F CB 0.539 39.717 39.000 0.298 0.000 1.222 240 F HN -0.276 nan 8.300 nan 0.000 0.558 241 K N 2.505 122.927 120.400 0.036 0.000 2.172 241 K HA 0.160 4.483 4.320 0.005 0.000 0.203 241 K C 0.257 176.904 176.600 0.079 0.000 1.040 241 K CA 0.736 57.047 56.287 0.041 0.000 0.974 241 K CB 0.023 32.475 32.500 -0.079 0.000 0.857 241 K HN 0.568 nan 8.250 nan 0.000 0.464 242 S N -0.520 115.153 115.700 -0.045 0.000 2.570 242 S HA 0.677 5.150 4.470 0.005 0.000 0.270 242 S C -1.001 173.680 174.600 0.135 0.000 1.149 242 S CA -0.931 57.321 58.200 0.087 0.000 0.837 242 S CB 1.924 65.151 63.200 0.045 0.000 1.124 242 S HN 0.149 nan 8.310 nan 0.000 0.465 243 I N 1.226 121.958 120.570 0.270 0.000 2.680 243 I HA 0.643 4.816 4.170 0.005 0.000 0.291 243 I C -1.634 174.645 176.117 0.271 0.000 1.244 243 I CA -0.677 60.841 61.300 0.363 0.000 1.042 243 I CB 1.727 40.026 38.000 0.499 0.000 1.277 243 I HN 1.055 nan 8.210 nan 0.000 0.423 244 R N 6.752 127.381 120.500 0.215 0.000 2.673 244 R HA 0.878 5.222 4.340 0.005 0.000 0.281 244 R C -1.794 174.493 176.300 -0.022 0.000 0.991 244 R CA -0.739 55.417 56.100 0.094 0.000 0.896 244 R CB 2.150 32.480 30.300 0.049 0.000 1.201 244 R HN 0.401 nan 8.270 nan 0.000 0.457 245 V N -1.249 118.586 119.914 -0.132 0.000 3.206 245 V HA 0.733 4.856 4.120 0.005 0.000 0.305 245 V C -1.063 174.771 176.094 -0.433 0.000 1.257 245 V CA -1.351 60.759 62.300 -0.317 0.000 1.057 245 V CB 2.164 33.776 31.823 -0.351 0.000 1.075 245 V HN 1.067 nan 8.190 nan 0.000 0.443 246 R N 0.671 120.893 120.500 -0.465 0.000 2.740 246 R HA 0.730 5.073 4.340 0.005 0.000 0.282 246 R C -1.863 174.110 176.300 -0.545 0.000 0.969 246 R CA -0.602 55.213 56.100 -0.476 0.000 0.918 246 R CB 1.892 32.047 30.300 -0.242 0.000 1.175 246 R HN 0.572 nan 8.270 nan 0.000 0.464 247 F N 1.725 121.616 119.950 -0.098 0.000 2.371 247 F HA 0.244 4.774 4.527 0.004 0.000 0.363 247 F C 1.197 176.955 175.800 -0.070 0.000 1.122 247 F CA -0.465 57.486 58.000 -0.082 0.000 1.129 247 F CB 1.912 40.852 39.000 -0.099 0.000 1.173 247 F HN 0.796 nan 8.300 nan 0.000 0.489 248 S N 0.168 115.913 115.700 0.076 0.000 2.499 248 S HA 0.233 4.707 4.470 0.005 0.000 0.225 248 S C 0.452 175.072 174.600 0.034 0.000 1.050 248 S CA 0.397 58.607 58.200 0.017 0.000 0.928 248 S CB 0.020 63.208 63.200 -0.020 0.000 0.803 248 S HN 0.560 nan 8.310 nan 0.000 0.506 249 S N 0.894 116.623 115.700 0.049 0.000 2.588 249 S HA 0.676 5.150 4.470 0.005 0.000 0.269 249 S C -3.515 171.075 174.600 -0.017 0.000 1.157 249 S CA -1.319 56.901 58.200 0.034 0.000 0.824 249 S CB 1.144 64.365 63.200 0.034 0.000 1.126 249 S HN 0.114 nan 8.310 nan 0.000 0.464 250 P HA 0.458 nan 4.420 nan 0.000 0.279 250 P C -0.732 176.310 177.300 -0.429 0.000 1.252 250 P CA -0.418 62.508 63.100 -0.291 0.000 0.811 250 P CB 0.835 32.273 31.700 -0.436 0.000 1.035 251 C N 3.032 122.046 119.300 -0.477 0.000 2.435 251 C HA 0.695 5.158 4.460 0.005 0.000 0.333 251 C C -0.767 173.870 174.990 -0.588 0.000 1.202 251 C CA -0.535 58.241 59.018 -0.402 0.000 1.830 251 C CB -0.687 26.945 27.740 -0.180 0.000 2.326 251 C HN 0.412 nan 8.230 nan 0.000 0.507 252 F N 4.542 124.455 119.950 -0.061 0.000 2.436 252 F HA 0.469 4.998 4.527 0.003 0.000 0.340 252 F C -1.865 173.897 175.800 -0.063 0.000 1.113 252 F CA -2.612 55.347 58.000 -0.069 0.000 1.022 252 F CB 0.727 39.698 39.000 -0.049 0.000 1.128 252 F HN 0.401 nan 8.300 nan 0.000 0.466 253 P HA 0.185 nan 4.420 nan 0.000 0.264 253 P C 0.753 178.054 177.300 0.002 0.000 1.193 253 P CA 0.947 64.063 63.100 0.027 0.000 0.763 253 P CB 0.610 32.327 31.700 0.029 0.000 0.810 254 G N 1.742 110.513 108.800 -0.049 0.000 2.259 254 G HA2 -0.181 3.782 3.960 0.005 0.000 0.217 254 G HA3 -0.181 3.782 3.960 0.005 0.000 0.217 254 G C 0.041 174.903 174.900 -0.063 0.000 1.001 254 G CA -0.399 44.652 45.100 -0.082 0.000 0.627 254 G HN 0.538 nan 8.290 nan 0.000 0.501 255 E N 1.017 121.208 120.200 -0.015 0.000 2.349 255 E HA 0.476 4.829 4.350 0.005 0.000 0.262 255 E C -0.260 176.313 176.600 -0.044 0.000 1.088 255 E CA 0.072 56.470 56.400 -0.004 0.000 0.899 255 E CB 0.686 30.422 29.700 0.061 0.000 1.044 255 E HN 0.126 nan 8.360 nan 0.000 0.420 256 T N 2.393 116.923 114.554 -0.039 0.000 2.743 256 T HA 0.315 4.669 4.350 0.005 0.000 0.293 256 T C 0.216 174.916 174.700 -0.001 0.000 0.945 256 T CA -0.326 61.742 62.100 -0.053 0.000 1.030 256 T CB 0.096 68.932 68.868 -0.054 0.000 0.912 256 T HN 0.243 nan 8.240 nan 0.000 0.483 257 I N 3.930 124.517 120.570 0.028 0.000 2.304 257 I HA 0.213 4.386 4.170 0.005 0.000 0.291 257 I C 0.463 176.624 176.117 0.072 0.000 1.018 257 I CA -0.544 60.794 61.300 0.064 0.000 1.260 257 I CB 0.955 39.011 38.000 0.092 0.000 1.390 257 I HN 0.457 nan 8.210 nan 0.000 0.475 258 Q N 4.801 124.636 119.800 0.059 0.000 2.278 258 Q HA 0.363 4.706 4.340 0.005 0.000 0.257 258 Q C -0.647 175.394 176.000 0.068 0.000 0.928 258 Q CA -0.443 55.392 55.803 0.052 0.000 0.932 258 Q CB 1.797 30.557 28.738 0.037 0.000 1.221 258 Q HN 0.509 nan 8.270 nan 0.000 0.434 259 T N 3.613 118.201 114.554 0.057 0.000 2.743 259 T HA 0.345 4.699 4.350 0.005 0.000 0.292 259 T C -0.253 174.473 174.700 0.043 0.000 0.972 259 T CA -0.642 61.504 62.100 0.077 0.000 0.967 259 T CB 0.423 69.311 68.868 0.035 0.000 0.926 259 T HN 0.321 nan 8.240 nan 0.000 0.459 260 R N 3.367 123.901 120.500 0.057 0.000 2.254 260 R HA 0.597 4.940 4.340 0.005 0.000 0.318 260 R C -0.352 175.864 176.300 -0.140 0.000 1.031 260 R CA -0.310 55.697 56.100 -0.155 0.000 0.905 260 R CB 0.932 31.084 30.300 -0.247 0.000 1.050 260 R HN 0.498 nan 8.270 nan 0.000 0.456 261 M N 2.695 122.154 119.600 -0.236 0.000 2.321 261 M HA 0.399 4.882 4.480 0.005 0.000 0.315 261 M C -1.157 175.128 176.300 -0.024 0.000 1.052 261 M CA -0.384 54.977 55.300 0.101 0.000 0.936 261 M CB 2.237 35.055 32.600 0.364 0.000 1.639 261 M HN 0.375 nan 8.290 nan 0.000 0.433 262 W N 2.594 124.055 121.300 0.270 0.000 2.362 262 W HA 0.358 5.018 4.660 0.001 0.000 0.316 262 W C -0.344 176.295 176.519 0.200 0.000 1.024 262 W CA -0.785 56.672 57.345 0.187 0.000 1.270 262 W CB 1.519 31.044 29.460 0.109 0.000 1.273 262 W HN 0.536 nan 8.180 nan 0.000 0.424 263 Q N 2.392 122.440 119.800 0.413 0.000 2.286 263 Q HA 0.014 4.357 4.340 0.005 0.000 0.267 263 Q C 0.609 176.751 176.000 0.236 0.000 1.028 263 Q CA 1.193 57.196 55.803 0.334 0.000 0.901 263 Q CB 0.823 29.827 28.738 0.442 0.000 1.183 263 Q HN 0.299 nan 8.270 nan 0.000 0.392 264 E N 3.107 123.405 120.200 0.164 0.000 2.526 264 E HA 0.240 4.593 4.350 0.005 0.000 0.208 264 E C 0.316 176.954 176.600 0.063 0.000 0.997 264 E CA 0.509 56.971 56.400 0.103 0.000 0.961 264 E CB 0.492 30.235 29.700 0.070 0.000 1.030 264 E HN 0.918 nan 8.360 nan 0.000 0.483 265 G N 1.303 110.147 108.800 0.073 0.000 2.829 265 G HA2 -0.258 3.706 3.960 0.005 0.000 0.628 265 G HA3 -0.258 3.706 3.960 0.005 0.000 0.628 265 G C 0.290 175.170 174.900 -0.034 0.000 1.412 265 G CA -0.225 44.896 45.100 0.035 0.000 0.864 265 G HN 0.155 nan 8.290 nan 0.000 0.544 266 S N -1.520 114.140 115.700 -0.066 0.000 3.521 266 S HA 0.100 4.573 4.470 0.005 0.000 0.328 266 S C 2.670 177.134 174.600 -0.227 0.000 1.165 266 S CA 2.132 60.261 58.200 -0.118 0.000 0.941 266 S CB -1.430 61.720 63.200 -0.084 0.000 0.951 266 S HN 2.945 nan 8.310 nan 0.000 0.539 267 G N 0.326 108.915 108.800 -0.351 0.000 2.160 267 G HA2 -0.316 3.647 3.960 0.005 0.000 0.244 267 G HA3 -0.316 3.647 3.960 0.005 0.000 0.244 267 G C -0.320 174.281 174.900 -0.499 0.000 1.022 267 G CA 0.763 45.401 45.100 -0.770 0.000 0.741 267 G HN 0.815 nan 8.290 nan 0.000 0.508 268 K N -0.008 120.273 120.400 -0.198 0.000 2.376 268 K HA 0.661 4.985 4.320 0.005 0.000 0.257 268 K C -0.628 175.986 176.600 0.024 0.000 0.939 268 K CA -0.754 55.484 56.287 -0.082 0.000 0.809 268 K CB 1.977 34.440 32.500 -0.062 0.000 1.121 268 K HN 0.063 nan 8.250 nan 0.000 0.425 269 V N 5.806 125.765 119.914 0.075 0.000 2.531 269 V HA 0.394 4.517 4.120 0.005 0.000 0.301 269 V C -0.306 175.979 176.094 0.318 0.000 1.034 269 V CA -0.933 61.447 62.300 0.133 0.000 0.865 269 V CB 1.525 33.279 31.823 -0.115 0.000 0.995 269 V HN 0.711 nan 8.190 nan 0.000 0.424 270 L N 5.661 127.089 121.223 0.342 0.000 2.343 270 L HA 0.763 5.106 4.340 0.005 0.000 0.275 270 L C -0.490 176.760 176.870 0.633 0.000 1.056 270 L CA -0.365 54.676 54.840 0.335 0.000 0.804 270 L CB 1.333 43.462 42.059 0.117 0.000 1.203 270 L HN 0.779 nan 8.230 nan 0.000 0.440 271 F N -0.152 120.003 119.950 0.340 0.000 2.713 271 F HA 0.653 5.183 4.527 0.004 0.000 0.311 271 F C -1.332 174.655 175.800 0.311 0.000 1.141 271 F CA -0.910 57.331 58.000 0.401 0.000 0.939 271 F CB 1.580 40.717 39.000 0.227 0.000 1.325 271 F HN 0.385 nan 8.300 nan 0.000 0.453 272 Q N 1.262 121.355 119.800 0.488 0.000 2.421 272 Q HA 0.813 5.156 4.340 0.005 0.000 0.280 272 Q C -1.502 174.691 176.000 0.321 0.000 1.085 272 Q CA -1.496 54.473 55.803 0.276 0.000 0.807 272 Q CB 2.836 31.734 28.738 0.267 0.000 1.405 272 Q HN 1.023 nan 8.270 nan 0.000 0.419 273 A N 1.346 124.304 122.820 0.229 0.000 2.318 273 A HA 0.776 5.100 4.320 0.005 0.000 0.324 273 A C -0.951 176.704 177.584 0.119 0.000 1.170 273 A CA -0.486 51.658 52.037 0.178 0.000 0.810 273 A CB 1.053 20.160 19.000 0.177 0.000 1.198 273 A HN 0.384 nan 8.150 nan 0.000 0.484 274 V N 2.454 122.426 119.914 0.097 0.000 2.709 274 V HA 0.328 4.451 4.120 0.005 0.000 0.308 274 V C -0.173 175.956 176.094 0.059 0.000 1.062 274 V CA -0.736 61.610 62.300 0.075 0.000 0.901 274 V CB 1.906 33.776 31.823 0.077 0.000 1.003 274 V HN 0.646 nan 8.190 nan 0.000 0.425 275 V N 4.252 124.197 119.914 0.051 0.000 2.439 275 V HA 0.101 4.224 4.120 0.005 0.000 0.271 275 V C 1.489 177.608 176.094 0.042 0.000 1.040 275 V CA 0.178 62.506 62.300 0.046 0.000 1.002 275 V CB 0.824 32.679 31.823 0.054 0.000 1.000 275 V HN 0.975 nan 8.190 nan 0.000 0.477 276 K N 3.776 124.195 120.400 0.031 0.000 2.063 276 K HA -0.205 4.119 4.320 0.005 0.000 0.208 276 K C 1.621 178.234 176.600 0.022 0.000 1.048 276 K CA 1.964 58.264 56.287 0.022 0.000 0.928 276 K CB 0.189 32.694 32.500 0.008 0.000 0.713 276 K HN 0.732 nan 8.250 nan 0.000 0.442 277 E N -0.198 120.016 120.200 0.023 0.000 2.268 277 E HA -0.094 4.259 4.350 0.005 0.000 0.195 277 E C 1.388 178.007 176.600 0.033 0.000 0.995 277 E CA 1.024 57.437 56.400 0.022 0.000 0.836 277 E CB 0.205 29.917 29.700 0.020 0.000 0.763 277 E HN 0.249 nan 8.360 nan 0.000 0.491 278 R N -1.655 118.873 120.500 0.047 0.000 2.487 278 R HA 0.218 4.561 4.340 0.005 0.000 0.272 278 R C 0.757 177.087 176.300 0.049 0.000 0.928 278 R CA 0.441 56.574 56.100 0.054 0.000 1.077 278 R CB 1.069 31.419 30.300 0.083 0.000 1.265 278 R HN 0.173 nan 8.270 nan 0.000 0.537 279 G N 1.612 110.439 108.800 0.045 0.000 2.203 279 G HA2 -0.334 3.629 3.960 0.005 0.000 0.263 279 G HA3 -0.334 3.629 3.960 0.005 0.000 0.263 279 G C 0.064 174.993 174.900 0.049 0.000 1.012 279 G CA 0.470 45.596 45.100 0.044 0.000 0.749 279 G HN 0.457 nan 8.290 nan 0.000 0.512 280 A N -0.250 122.602 122.820 0.054 0.000 2.274 280 A HA 0.754 5.078 4.320 0.005 0.000 0.309 280 A C 0.712 178.326 177.584 0.050 0.000 1.226 280 A CA 0.126 52.195 52.037 0.052 0.000 0.853 280 A CB 1.122 20.159 19.000 0.061 0.000 1.146 280 A HN 1.849 nan 8.150 nan 0.000 0.518 281 V N 2.769 122.711 119.914 0.047 0.000 2.479 281 V HA 0.321 4.444 4.120 0.005 0.000 0.281 281 V C 0.792 176.910 176.094 0.040 0.000 1.031 281 V CA 0.567 62.896 62.300 0.048 0.000 1.038 281 V CB -0.327 31.519 31.823 0.039 0.000 0.981 281 V HN 0.877 nan 8.190 nan 0.000 0.478 282 I N 2.839 123.440 120.570 0.051 0.000 3.790 282 I HA 0.434 4.607 4.170 0.005 0.000 0.305 282 I C 0.233 176.404 176.117 0.090 0.000 1.253 282 I CA 0.205 61.540 61.300 0.057 0.000 1.355 282 I CB 0.670 38.694 38.000 0.040 0.000 1.137 282 I HN 0.425 nan 8.210 nan 0.000 0.435 283 V N 2.841 122.796 119.914 0.069 0.000 2.443 283 V HA 0.499 4.622 4.120 0.005 0.000 0.293 283 V C -1.304 174.754 176.094 -0.059 0.000 1.021 283 V CA -0.417 61.889 62.300 0.009 0.000 0.848 283 V CB 1.476 33.356 31.823 0.094 0.000 0.998 283 V HN 0.188 nan 8.190 nan 0.000 0.424 284 D N 2.739 123.048 120.400 -0.153 0.000 2.423 284 D HA 0.608 5.251 4.640 0.005 0.000 0.235 284 D C 0.881 177.022 176.300 -0.265 0.000 1.011 284 D CA 0.594 54.494 54.000 -0.166 0.000 0.963 284 D CB 2.248 42.978 40.800 -0.117 0.000 1.349 284 D HN 0.853 nan 8.370 nan 0.000 0.508 285 G N 0.694 109.340 108.800 -0.256 0.000 2.305 285 G HA2 -0.122 3.841 3.960 0.005 0.000 0.287 285 G HA3 -0.122 3.841 3.960 0.005 0.000 0.287 285 G C 0.623 175.294 174.900 -0.382 0.000 1.036 285 G CA 0.334 45.270 45.100 -0.273 0.000 0.887 285 G HN 0.630 nan 8.290 nan 0.000 0.505 286 G N -0.588 107.819 108.800 -0.654 0.000 2.380 286 G HA2 0.502 4.465 3.960 0.005 0.000 0.262 286 G HA3 0.502 4.465 3.960 0.005 0.000 0.262 286 G C -0.134 174.392 174.900 -0.623 0.000 1.243 286 G CA 0.247 44.615 45.100 -1.221 0.000 0.865 286 G HN 0.566 nan 8.290 nan 0.000 0.513 287 E N 2.295 122.402 120.200 -0.155 0.000 2.218 287 E HA 0.442 4.795 4.350 0.005 0.000 0.263 287 E C -1.735 175.096 176.600 0.385 0.000 0.879 287 E CA -0.810 55.669 56.400 0.132 0.000 0.762 287 E CB 1.334 31.050 29.700 0.028 0.000 1.166 287 E HN 0.347 nan 8.360 nan 0.000 0.415 288 F N 4.959 125.056 119.950 0.245 0.000 2.482 288 F HA 0.514 5.045 4.527 0.006 0.000 0.331 288 F C -1.442 174.359 175.800 0.002 0.000 1.115 288 F CA -0.735 57.317 58.000 0.087 0.000 0.955 288 F CB 1.246 40.227 39.000 -0.031 0.000 1.136 288 F HN 0.186 nan 8.300 nan 0.000 0.452 289 V N 7.134 126.654 119.914 -0.656 0.000 2.448 289 V HA 0.391 4.515 4.120 0.005 0.000 0.295 289 V C -1.047 174.527 176.094 -0.868 0.000 1.025 289 V CA -0.693 61.250 62.300 -0.596 0.000 0.859 289 V CB 1.182 32.827 31.823 -0.297 0.000 0.988 289 V HN 0.711 nan 8.190 nan 0.000 0.431 290 Y N 1.141 120.963 120.300 -0.797 0.000 2.605 290 Y HA 0.755 5.308 4.550 0.006 0.000 0.343 290 Y C -0.006 175.746 175.900 -0.248 0.000 1.036 290 Y CA -1.340 56.428 58.100 -0.552 0.000 1.065 290 Y CB 1.107 39.270 38.460 -0.494 0.000 1.288 290 Y HN 0.419 nan 8.280 nan 0.000 0.481 291 T N 3.303 117.787 114.554 -0.116 0.000 2.799 291 T HA 0.126 4.480 4.350 0.005 0.000 0.296 291 T C -0.151 174.473 174.700 -0.127 0.000 0.947 291 T CA -0.276 61.745 62.100 -0.131 0.000 1.141 291 T CB 0.167 69.033 68.868 -0.004 0.000 0.891 291 T HN 0.611 nan 8.240 nan 0.000 0.533 292 Q N 2.040 121.685 119.800 -0.259 0.000 2.474 292 Q HA 0.011 4.354 4.340 0.005 0.000 0.256 292 Q C 0.837 176.852 176.000 0.024 0.000 1.048 292 Q CA -0.525 55.183 55.803 -0.158 0.000 0.922 292 Q CB 0.547 29.180 28.738 -0.175 0.000 1.288 292 Q HN 0.554 nan 8.270 nan 0.000 0.484 293 D N 1.162 121.621 120.400 0.099 0.000 2.133 293 D HA -0.197 4.446 4.640 0.005 0.000 0.195 293 D C 1.437 177.763 176.300 0.043 0.000 0.997 293 D CA 1.745 55.796 54.000 0.086 0.000 0.840 293 D CB -0.203 40.654 40.800 0.094 0.000 0.947 293 D HN 0.662 nan 8.370 nan 0.000 0.452 294 A N -0.237 122.598 122.820 0.026 0.000 2.216 294 A HA -0.031 4.293 4.320 0.005 0.000 0.214 294 A C 1.972 179.558 177.584 0.005 0.000 1.160 294 A CA 1.081 53.126 52.037 0.013 0.000 0.725 294 A CB 0.019 19.022 19.000 0.006 0.000 0.784 294 A HN 0.129 nan 8.150 nan 0.000 0.472 295 S N -0.771 114.929 115.700 0.001 0.000 2.559 295 S HA 0.415 4.888 4.470 0.005 0.000 0.226 295 S C 0.766 175.373 174.600 0.012 0.000 1.000 295 S CA 0.178 58.376 58.200 -0.004 0.000 0.948 295 S CB 0.351 63.536 63.200 -0.025 0.000 0.870 295 S HN 0.653 nan 8.310 nan 0.000 0.497 296 A N 3.595 126.430 122.820 0.025 0.000 2.544 296 A HA 0.374 4.698 4.320 0.005 0.000 0.301 296 A C 0.668 178.268 177.584 0.026 0.000 1.368 296 A CA -0.355 51.702 52.037 0.034 0.000 1.045 296 A CB 0.081 19.107 19.000 0.044 0.000 1.129 296 A HN 0.164 nan 8.150 nan 0.000 0.540 297 R N 0.000 120.515 120.500 0.024 0.000 2.786 297 R HA 0.000 4.343 4.340 0.005 0.000 0.208 297 R CA 0.000 56.112 56.100 0.020 0.000 0.921 297 R CB 0.000 30.311 30.300 0.018 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535