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 1kdr_1_B DATA FIRST_RESID 3 DATA SEQUENCE AIAPVITIDG PSGAGKGTLC KAMAEALQWH LLDSGAIYRV LALAALHHHV DATA SEQUENCE DVASEDALVP LASHLDVRFV STNGNLEVIL EGEDVSGEIR TQEVANAASQ DATA SEQUENCE VAAFPRVREA LLRRQRAFRE LPGLIADGRD MGTVVFPDAP VKIFLDASSE DATA SEQUENCE ERAHRRMLQL QEKGFSVNFE RLLAEIKERD DRDRNRAVAP LVPAADALVL DATA SEQUENCE DSTTLSIEQV IEKALQYARQ K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.558 177.584 -0.043 0.000 1.274 3 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 3 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 4 I N 2.219 122.763 120.570 -0.043 0.000 2.328 4 I HA 0.589 4.759 4.170 -0.000 0.000 0.287 4 I C 0.980 177.046 176.117 -0.086 0.000 1.012 4 I CA -0.263 61.004 61.300 -0.054 0.000 1.195 4 I CB 1.331 39.312 38.000 -0.031 0.000 1.350 4 I HN 0.847 nan 8.210 nan 0.000 0.464 5 A N 8.797 131.540 122.820 -0.129 0.000 2.555 5 A HA 0.357 4.677 4.320 -0.000 0.000 0.233 5 A C -2.020 175.431 177.584 -0.221 0.000 1.060 5 A CA -0.543 51.368 52.037 -0.209 0.000 0.759 5 A CB -0.755 18.082 19.000 -0.272 0.000 0.995 5 A HN 0.567 nan 8.150 nan 0.000 0.506 6 P HA 0.346 nan 4.420 nan 0.000 0.272 6 P C -0.892 176.299 177.300 -0.183 0.000 1.230 6 P CA -0.148 62.866 63.100 -0.144 0.000 0.788 6 P CB 0.886 32.583 31.700 -0.005 0.000 0.949 7 V N 3.240 123.131 119.914 -0.039 0.000 2.569 7 V HA 0.308 4.428 4.120 -0.000 0.000 0.301 7 V C 0.241 176.400 176.094 0.108 0.000 1.044 7 V CA -0.468 61.794 62.300 -0.063 0.000 0.874 7 V CB 1.705 33.319 31.823 -0.349 0.000 1.002 7 V HN 0.390 nan 8.190 nan 0.000 0.424 8 I N 4.933 125.633 120.570 0.216 0.000 2.306 8 I HA 0.284 4.454 4.170 -0.000 0.000 0.288 8 I C 0.675 176.866 176.117 0.124 0.000 1.036 8 I CA -0.126 61.270 61.300 0.161 0.000 1.221 8 I CB 1.602 39.669 38.000 0.113 0.000 1.385 8 I HN 0.711 nan 8.210 nan 0.000 0.472 9 T N 4.058 118.692 114.554 0.133 0.000 2.856 9 T HA 0.559 4.909 4.350 -0.000 0.000 0.292 9 T C -0.464 174.308 174.700 0.120 0.000 0.980 9 T CA -0.600 61.591 62.100 0.152 0.000 1.091 9 T CB 1.897 70.880 68.868 0.192 0.000 0.936 9 T HN 0.343 nan 8.240 nan 0.000 0.503 10 I N 2.236 122.863 120.570 0.095 0.000 2.439 10 I HA 0.456 4.626 4.170 -0.000 0.000 0.283 10 I C -1.605 174.532 176.117 0.033 0.000 1.023 10 I CA -0.983 60.348 61.300 0.051 0.000 1.100 10 I CB 1.308 39.320 38.000 0.020 0.000 1.238 10 I HN 0.717 nan 8.210 nan 0.000 0.445 11 D N 5.928 126.347 120.400 0.032 0.000 2.350 11 D HA 0.792 5.432 4.640 -0.000 0.000 0.245 11 D C -0.270 175.881 176.300 -0.249 0.000 1.036 11 D CA -0.324 53.684 54.000 0.015 0.000 0.848 11 D CB 2.376 43.294 40.800 0.197 0.000 1.307 11 D HN 0.775 nan 8.370 nan 0.000 0.469 12 G N 0.877 109.505 108.800 -0.286 0.000 2.559 12 G HA2 0.525 4.485 3.960 -0.000 0.000 0.291 12 G HA3 0.525 4.485 3.960 -0.000 0.000 0.291 12 G C -3.216 171.522 174.900 -0.269 0.000 1.424 12 G CA -0.956 43.816 45.100 -0.547 0.000 0.786 12 G HN 0.149 nan 8.290 nan 0.000 0.485 13 P HA 0.370 nan 4.420 nan 0.000 0.276 13 P C 0.120 177.369 177.300 -0.084 0.000 1.252 13 P CA -0.354 62.691 63.100 -0.091 0.000 0.802 13 P CB 1.261 32.927 31.700 -0.056 0.000 1.035 14 S N 0.153 115.821 115.700 -0.053 0.000 2.533 14 S HA 0.381 4.851 4.470 -0.000 0.000 0.282 14 S C 1.196 175.773 174.600 -0.040 0.000 1.304 14 S CA 0.912 59.084 58.200 -0.047 0.000 1.063 14 S CB -1.452 61.725 63.200 -0.039 0.000 0.881 14 S HN 0.889 nan 8.310 nan 0.000 0.493 15 G N 3.038 111.815 108.800 -0.039 0.000 2.176 15 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.252 15 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.252 15 G C 0.663 175.543 174.900 -0.034 0.000 1.024 15 G CA 0.244 45.327 45.100 -0.028 0.000 0.755 15 G HN 1.267 nan 8.290 nan 0.000 0.507 16 A N -0.654 122.131 122.820 -0.059 0.000 2.123 16 A HA 0.577 4.897 4.320 -0.000 0.000 0.214 16 A C 2.390 179.935 177.584 -0.065 0.000 1.152 16 A CA 1.818 53.810 52.037 -0.075 0.000 0.728 16 A CB -0.156 18.763 19.000 -0.135 0.000 0.814 16 A HN 2.488 nan 8.150 nan 0.000 0.464 17 G N -0.441 108.327 108.800 -0.053 0.000 2.145 17 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.176 17 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.176 17 G C 0.665 175.538 174.900 -0.045 0.000 1.013 17 G CA 0.463 45.539 45.100 -0.041 0.000 0.689 17 G HN 0.484 nan 8.290 nan 0.000 0.506 18 K N 0.036 120.405 120.400 -0.053 0.000 1.984 18 K HA 0.038 4.358 4.320 -0.000 0.000 0.209 18 K C 2.800 179.385 176.600 -0.026 0.000 1.046 18 K CA 1.254 57.512 56.287 -0.049 0.000 0.934 18 K CB -0.373 32.093 32.500 -0.056 0.000 0.717 18 K HN 0.411 nan 8.250 nan 0.000 0.438 19 G N 0.989 109.779 108.800 -0.017 0.000 2.505 19 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 19 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 19 G C 1.496 176.395 174.900 -0.000 0.000 1.145 19 G CA 1.625 46.723 45.100 -0.002 0.000 0.761 19 G HN 0.257 nan 8.290 nan 0.000 0.571 20 T N 0.844 115.394 114.554 -0.007 0.000 2.951 20 T HA 0.024 4.374 4.350 -0.000 0.000 0.268 20 T C 2.106 176.798 174.700 -0.013 0.000 1.073 20 T CA 0.672 62.768 62.100 -0.006 0.000 1.134 20 T CB -0.061 68.801 68.868 -0.009 0.000 0.884 20 T HN 0.153 nan 8.240 nan 0.000 0.479 21 L N 0.768 121.980 121.223 -0.019 0.000 2.109 21 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 21 L C 2.135 178.991 176.870 -0.022 0.000 1.086 21 L CA 1.684 56.509 54.840 -0.025 0.000 0.760 21 L CB -1.216 40.824 42.059 -0.032 0.000 0.910 21 L HN 0.337 nan 8.230 nan 0.000 0.437 22 C N 0.314 119.607 119.300 -0.013 0.000 2.446 22 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 22 C C 2.786 177.777 174.990 0.001 0.000 1.275 22 C CA 0.868 59.884 59.018 -0.003 0.000 1.727 22 C CB -0.776 26.969 27.740 0.008 0.000 2.010 22 C HN 0.507 nan 8.230 nan 0.000 0.486 23 K N 1.427 121.830 120.400 0.005 0.000 2.026 23 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 23 K C 2.194 178.791 176.600 -0.005 0.000 1.048 23 K CA 1.645 57.938 56.287 0.011 0.000 0.929 23 K CB -0.327 32.183 32.500 0.016 0.000 0.713 23 K HN 0.402 nan 8.250 nan 0.000 0.439 24 A N 1.102 123.913 122.820 -0.016 0.000 1.858 24 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 24 A C 2.134 179.687 177.584 -0.051 0.000 1.190 24 A CA 1.756 53.776 52.037 -0.028 0.000 0.617 24 A CB -0.511 18.472 19.000 -0.028 0.000 0.827 24 A HN 0.388 nan 8.150 nan 0.000 0.443 25 M N -0.709 118.853 119.600 -0.062 0.000 2.460 25 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 25 M C 2.152 178.370 176.300 -0.137 0.000 1.071 25 M CA 0.972 56.205 55.300 -0.112 0.000 1.096 25 M CB -0.150 32.383 32.600 -0.111 0.000 1.408 25 M HN 0.530 nan 8.290 nan 0.000 0.463 26 A N -0.414 122.369 122.820 -0.062 0.000 2.021 26 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 26 A C 1.801 179.367 177.584 -0.031 0.000 1.163 26 A CA 0.939 52.964 52.037 -0.020 0.000 0.676 26 A CB -0.270 18.754 19.000 0.039 0.000 0.818 26 A HN 0.460 nan 8.150 nan 0.000 0.453 27 E N -0.361 119.817 120.200 -0.037 0.000 2.299 27 E HA 0.083 4.433 4.350 -0.000 0.000 0.193 27 E C 2.049 178.616 176.600 -0.055 0.000 0.998 27 E CA 0.548 56.929 56.400 -0.031 0.000 0.851 27 E CB -0.033 29.656 29.700 -0.019 0.000 0.795 27 E HN 0.612 nan 8.360 nan 0.000 0.492 28 A N 0.534 123.298 122.820 -0.093 0.000 1.878 28 A HA -0.047 4.273 4.320 -0.000 0.000 0.213 28 A C 1.815 179.307 177.584 -0.153 0.000 1.192 28 A CA 0.770 52.739 52.037 -0.113 0.000 0.619 28 A CB -0.013 18.911 19.000 -0.127 0.000 0.837 28 A HN 0.091 nan 8.150 nan 0.000 0.446 29 L N -0.590 120.473 121.223 -0.267 0.000 2.567 29 L HA 0.166 4.506 4.340 -0.000 0.000 0.225 29 L C 0.315 177.113 176.870 -0.119 0.000 1.119 29 L CA 0.511 55.122 54.840 -0.383 0.000 0.871 29 L CB -0.687 40.718 42.059 -1.090 0.000 1.036 29 L HN 0.478 nan 8.230 nan 0.000 0.459 30 Q N -1.058 118.719 119.800 -0.039 0.000 2.457 30 Q HA -0.231 4.109 4.340 -0.000 0.000 0.333 30 Q C -1.116 175.040 176.000 0.259 0.000 1.448 30 Q CA 0.357 56.204 55.803 0.074 0.000 0.891 30 Q CB -1.275 27.500 28.738 0.062 0.000 1.142 30 Q HN 0.328 nan 8.270 nan 0.000 0.375 31 W N -0.641 120.583 121.300 -0.127 0.000 2.958 31 W HA 0.476 5.136 4.660 0.000 0.000 0.339 31 W C 0.785 177.175 176.519 -0.215 0.000 1.174 31 W CA -0.979 56.265 57.345 -0.168 0.000 1.064 31 W CB 0.277 29.705 29.460 -0.055 0.000 1.471 31 W HN 0.217 nan 8.180 nan 0.000 0.599 32 H N 0.454 119.659 119.070 0.225 0.000 2.547 32 H HA 0.497 5.053 4.556 -0.000 0.000 0.362 32 H C -0.363 175.068 175.328 0.172 0.000 1.181 32 H CA -0.346 55.789 56.048 0.146 0.000 1.376 32 H CB 1.000 30.807 29.762 0.075 0.000 1.488 32 H HN 0.170 nan 8.280 nan 0.000 0.583 33 L N 2.686 124.071 121.223 0.270 0.000 2.365 33 L HA 0.458 4.798 4.340 -0.000 0.000 0.273 33 L C -1.487 175.454 176.870 0.118 0.000 1.000 33 L CA -0.883 54.057 54.840 0.168 0.000 0.819 33 L CB 1.199 43.328 42.059 0.116 0.000 1.284 33 L HN 0.526 nan 8.230 nan 0.000 0.418 34 L N 4.884 126.101 121.223 -0.011 0.000 2.388 34 L HA 0.381 4.721 4.340 -0.000 0.000 0.267 34 L C -1.134 175.555 176.870 -0.302 0.000 0.995 34 L CA -0.534 54.122 54.840 -0.307 0.000 0.864 34 L CB 1.239 43.099 42.059 -0.333 0.000 1.216 34 L HN 0.619 nan 8.230 nan 0.000 0.430 35 D N 2.128 122.311 120.400 -0.360 0.000 2.352 35 D HA 0.033 4.673 4.640 -0.000 0.000 0.245 35 D C 0.759 176.901 176.300 -0.263 0.000 1.224 35 D CA 0.335 54.212 54.000 -0.205 0.000 0.879 35 D CB 1.800 42.556 40.800 -0.075 0.000 1.057 35 D HN 0.520 nan 8.370 nan 0.000 0.491 36 S N 2.436 118.054 115.700 -0.137 0.000 2.362 36 S HA -0.004 4.466 4.470 -0.000 0.000 0.221 36 S C 1.923 176.616 174.600 0.155 0.000 1.032 36 S CA 1.067 59.233 58.200 -0.057 0.000 0.973 36 S CB -0.193 63.021 63.200 0.022 0.000 0.849 36 S HN 0.581 nan 8.310 nan 0.000 0.465 37 G N 0.159 109.052 108.800 0.154 0.000 2.708 37 G HA2 0.246 4.206 3.960 -0.000 0.000 0.210 37 G HA3 0.246 4.206 3.960 -0.000 0.000 0.210 37 G C 1.235 176.259 174.900 0.208 0.000 1.141 37 G CA 0.717 45.947 45.100 0.216 0.000 0.788 37 G HN 0.629 nan 8.290 nan 0.000 0.531 38 A N 0.609 123.534 122.820 0.176 0.000 1.887 38 A HA 0.261 4.581 4.320 -0.000 0.000 0.212 38 A C 2.197 179.935 177.584 0.256 0.000 1.198 38 A CA 0.442 52.618 52.037 0.233 0.000 0.628 38 A CB -0.203 19.015 19.000 0.365 0.000 0.847 38 A HN 0.297 nan 8.150 nan 0.000 0.449 39 I N -1.270 119.444 120.570 0.241 0.000 2.423 39 I HA -0.304 3.865 4.170 -0.000 0.000 0.254 39 I C 2.205 178.304 176.117 -0.029 0.000 1.151 39 I CA 1.397 62.778 61.300 0.134 0.000 1.421 39 I CB -0.182 37.794 38.000 -0.040 0.000 1.079 39 I HN 0.469 nan 8.210 nan 0.000 0.431 40 Y N -0.003 120.341 120.300 0.073 0.000 2.231 40 Y HA -0.089 4.461 4.550 -0.000 0.000 0.294 40 Y C 2.676 178.596 175.900 0.033 0.000 1.120 40 Y CA 0.873 59.001 58.100 0.045 0.000 1.141 40 Y CB -0.248 38.230 38.460 0.031 0.000 1.022 40 Y HN -0.099 nan 8.280 nan 0.000 0.523 41 R N -0.045 120.574 120.500 0.198 0.000 2.127 41 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 41 R C 2.050 178.375 176.300 0.042 0.000 1.134 41 R CA 1.695 57.855 56.100 0.101 0.000 0.975 41 R CB -0.478 29.874 30.300 0.086 0.000 0.865 41 R HN 0.379 nan 8.270 nan 0.000 0.447 42 V N -1.652 118.285 119.914 0.039 0.000 3.306 42 V HA -0.022 4.098 4.120 -0.000 0.000 0.264 42 V C 1.779 177.853 176.094 -0.033 0.000 1.149 42 V CA 0.758 63.043 62.300 -0.026 0.000 1.143 42 V CB -0.259 31.542 31.823 -0.037 0.000 0.767 42 V HN 0.107 nan 8.190 nan 0.000 0.476 43 L N 1.826 123.055 121.223 0.011 0.000 2.049 43 L HA 0.286 4.626 4.340 -0.000 0.000 0.203 43 L C 2.678 179.550 176.870 0.003 0.000 1.074 43 L CA 2.274 57.124 54.840 0.017 0.000 0.749 43 L CB -1.257 40.833 42.059 0.051 0.000 0.907 43 L HN 0.258 nan 8.230 nan 0.000 0.439 44 A N -0.345 122.488 122.820 0.022 0.000 1.873 44 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 44 A C 2.260 179.801 177.584 -0.073 0.000 1.193 44 A CA 2.158 54.197 52.037 0.003 0.000 0.629 44 A CB -1.239 17.775 19.000 0.023 0.000 0.826 44 A HN 0.474 nan 8.150 nan 0.000 0.447 45 L N -0.191 120.952 121.223 -0.133 0.000 1.997 45 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 45 L C 2.745 179.329 176.870 -0.477 0.000 1.074 45 L CA 2.574 57.224 54.840 -0.317 0.000 0.763 45 L CB -0.995 40.872 42.059 -0.319 0.000 0.890 45 L HN 0.394 nan 8.230 nan 0.000 0.434 46 A N -1.253 121.369 122.820 -0.329 0.000 1.969 46 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 46 A C 2.391 179.826 177.584 -0.247 0.000 1.169 46 A CA 1.617 53.423 52.037 -0.384 0.000 0.635 46 A CB -0.947 17.977 19.000 -0.128 0.000 0.810 46 A HN 0.582 nan 8.150 nan 0.000 0.445 47 A N 0.035 122.809 122.820 -0.076 0.000 1.855 47 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 47 A C 2.128 179.738 177.584 0.043 0.000 1.191 47 A CA 1.410 53.461 52.037 0.024 0.000 0.613 47 A CB -0.634 18.380 19.000 0.025 0.000 0.829 47 A HN 0.453 nan 8.150 nan 0.000 0.442 48 L N -1.381 119.842 121.223 -0.000 0.000 2.083 48 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 48 L C 2.588 179.571 176.870 0.188 0.000 1.083 48 L CA 1.638 56.515 54.840 0.061 0.000 0.752 48 L CB -0.827 41.245 42.059 0.022 0.000 0.899 48 L HN 0.551 nan 8.230 nan 0.000 0.433 49 H N -1.069 117.971 119.070 -0.050 0.000 2.299 49 H HA -0.130 4.426 4.556 -0.000 0.000 0.302 49 H C 1.467 176.802 175.328 0.011 0.000 1.078 49 H CA 1.306 57.303 56.048 -0.083 0.000 1.323 49 H CB 0.054 29.621 29.762 -0.326 0.000 1.381 49 H HN 0.480 nan 8.280 nan 0.000 0.498 50 H N -0.254 118.936 119.070 0.199 0.000 2.566 50 H HA -0.011 4.545 4.556 -0.000 0.000 0.280 50 H C -0.207 175.188 175.328 0.112 0.000 1.042 50 H CA -0.305 55.782 56.048 0.065 0.000 1.168 50 H CB 0.133 29.928 29.762 0.054 0.000 1.340 50 H HN 0.384 nan 8.280 nan 0.000 0.597 51 H N -1.191 117.959 119.070 0.134 0.000 2.713 51 H HA -0.134 4.422 4.556 -0.000 0.000 0.311 51 H C -0.629 174.739 175.328 0.066 0.000 1.175 51 H CA 0.166 56.262 56.048 0.080 0.000 1.143 51 H CB -2.334 27.467 29.762 0.064 0.000 1.434 51 H HN 0.160 nan 8.280 nan 0.000 0.418 52 V N 0.889 120.911 119.914 0.181 0.000 2.408 52 V HA 0.048 4.168 4.120 -0.000 0.000 0.267 52 V C 1.069 177.193 176.094 0.050 0.000 1.047 52 V CA -0.737 61.625 62.300 0.103 0.000 0.937 52 V CB 1.429 33.309 31.823 0.095 0.000 0.999 52 V HN 0.344 nan 8.190 nan 0.000 0.472 53 D N 3.921 124.335 120.400 0.024 0.000 2.479 53 D HA -0.074 4.566 4.640 -0.000 0.000 0.257 53 D C 0.885 177.168 176.300 -0.030 0.000 1.230 53 D CA 0.544 54.542 54.000 -0.004 0.000 0.912 53 D CB 1.449 42.239 40.800 -0.016 0.000 1.130 53 D HN 0.366 nan 8.370 nan 0.000 0.515 54 V N 4.106 124.015 119.914 -0.007 0.000 2.913 54 V HA -0.094 4.026 4.120 -0.000 0.000 0.260 54 V C 1.710 177.802 176.094 -0.003 0.000 1.098 54 V CA 2.011 64.311 62.300 0.001 0.000 1.121 54 V CB -0.228 31.615 31.823 0.032 0.000 0.714 54 V HN 0.651 nan 8.190 nan 0.000 0.487 55 A N -0.707 122.107 122.820 -0.009 0.000 2.345 55 A HA 0.418 4.738 4.320 -0.000 0.000 0.225 55 A C 1.065 178.585 177.584 -0.106 0.000 1.243 55 A CA 0.699 52.764 52.037 0.047 0.000 0.875 55 A CB -0.084 18.960 19.000 0.073 0.000 0.929 55 A HN 0.569 nan 8.150 nan 0.000 0.502 56 S N -0.584 114.928 115.700 -0.315 0.000 2.756 56 S HA 0.303 4.773 4.470 -0.000 0.000 0.303 56 S C 0.503 174.762 174.600 -0.570 0.000 1.135 56 S CA -0.284 57.698 58.200 -0.363 0.000 1.066 56 S CB 1.179 64.289 63.200 -0.150 0.000 1.008 56 S HN 0.433 nan 8.310 nan 0.000 0.482 57 E N 3.496 123.215 120.200 -0.802 0.000 2.058 57 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 57 E C 0.803 177.275 176.600 -0.215 0.000 0.997 57 E CA 1.978 58.045 56.400 -0.556 0.000 0.801 57 E CB -0.102 29.500 29.700 -0.164 0.000 0.746 57 E HN 0.844 nan 8.360 nan 0.000 0.450 58 D N 0.089 120.411 120.400 -0.130 0.000 2.133 58 D HA -0.246 4.394 4.640 -0.000 0.000 0.192 58 D C 1.830 178.094 176.300 -0.059 0.000 1.001 58 D CA 1.637 55.601 54.000 -0.060 0.000 0.844 58 D CB -0.131 40.647 40.800 -0.037 0.000 0.944 58 D HN 0.339 nan 8.370 nan 0.000 0.447 59 A N 0.573 123.341 122.820 -0.085 0.000 1.897 59 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 59 A C 2.280 179.835 177.584 -0.049 0.000 1.181 59 A CA 0.588 52.591 52.037 -0.056 0.000 0.620 59 A CB -0.609 18.358 19.000 -0.055 0.000 0.821 59 A HN 0.134 nan 8.150 nan 0.000 0.443 60 L N -0.299 120.865 121.223 -0.099 0.000 2.478 60 L HA -0.034 4.306 4.340 -0.000 0.000 0.223 60 L C 2.185 179.038 176.870 -0.028 0.000 1.140 60 L CA 0.144 54.945 54.840 -0.065 0.000 0.842 60 L CB 0.049 42.038 42.059 -0.117 0.000 0.953 60 L HN 0.214 nan 8.230 nan 0.000 0.452 61 V N 0.698 120.593 119.914 -0.031 0.000 2.295 61 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 61 V C -0.241 175.865 176.094 0.021 0.000 1.049 61 V CA 1.881 64.179 62.300 -0.003 0.000 1.024 61 V CB -1.483 30.340 31.823 -0.000 0.000 0.648 61 V HN 0.384 nan 8.190 nan 0.000 0.447 62 P HA -0.159 nan 4.420 nan 0.000 0.215 62 P C 1.951 179.361 177.300 0.183 0.000 1.153 62 P CA 1.509 64.682 63.100 0.122 0.000 0.853 62 P CB -0.196 31.558 31.700 0.090 0.000 0.788 63 L N -2.763 118.526 121.223 0.111 0.000 2.395 63 L HA 0.223 4.562 4.340 -0.000 0.000 0.218 63 L C 2.100 179.026 176.870 0.093 0.000 1.130 63 L CA 1.670 56.583 54.840 0.120 0.000 0.826 63 L CB -1.055 41.072 42.059 0.113 0.000 0.941 63 L HN -0.165 nan 8.230 nan 0.000 0.451 64 A N -0.422 122.424 122.820 0.044 0.000 1.943 64 A HA 0.025 4.345 4.320 -0.000 0.000 0.213 64 A C 2.316 179.869 177.584 -0.051 0.000 1.181 64 A CA 1.067 53.106 52.037 0.003 0.000 0.653 64 A CB -0.645 18.352 19.000 -0.005 0.000 0.833 64 A HN 0.459 nan 8.150 nan 0.000 0.451 65 S N -0.149 115.481 115.700 -0.116 0.000 2.402 65 S HA -0.194 4.276 4.470 -0.000 0.000 0.233 65 S C 0.995 175.295 174.600 -0.500 0.000 1.030 65 S CA 1.938 59.928 58.200 -0.349 0.000 1.003 65 S CB -0.409 62.483 63.200 -0.513 0.000 0.813 65 S HN 0.836 nan 8.310 nan 0.000 0.477 66 H N -0.750 118.327 119.070 0.012 0.000 2.567 66 H HA 0.361 4.917 4.556 -0.000 0.000 0.267 66 H C -0.479 174.862 175.328 0.021 0.000 1.148 66 H CA -0.722 55.333 56.048 0.012 0.000 1.031 66 H CB 0.114 29.878 29.762 0.003 0.000 1.691 66 H HN 0.069 nan 8.280 nan 0.000 0.588 67 L N 3.001 124.273 121.223 0.083 0.000 2.852 67 L HA -0.084 4.256 4.340 -0.000 0.000 0.281 67 L C 0.162 177.076 176.870 0.073 0.000 1.110 67 L CA 0.304 55.186 54.840 0.070 0.000 1.030 67 L CB -0.609 41.469 42.059 0.032 0.000 1.405 67 L HN 0.301 nan 8.230 nan 0.000 0.464 68 D N 4.702 125.150 120.400 0.080 0.000 2.416 68 D HA 0.257 4.897 4.640 -0.000 0.000 0.240 68 D C -0.920 175.398 176.300 0.030 0.000 1.250 68 D CA 0.243 54.280 54.000 0.061 0.000 0.967 68 D CB 0.038 40.879 40.800 0.069 0.000 1.059 68 D HN 0.310 nan 8.370 nan 0.000 0.512 69 V N 4.138 124.065 119.914 0.020 0.000 3.000 69 V HA 0.490 4.609 4.120 -0.000 0.000 0.300 69 V C -0.259 175.822 176.094 -0.022 0.000 1.251 69 V CA -1.015 61.257 62.300 -0.047 0.000 0.972 69 V CB 2.598 34.386 31.823 -0.058 0.000 1.065 69 V HN 0.611 nan 8.190 nan 0.000 0.431 70 R N 2.391 122.791 120.500 -0.167 0.000 2.781 70 R HA 0.829 5.169 4.340 -0.000 0.000 0.269 70 R C -2.330 173.805 176.300 -0.276 0.000 1.025 70 R CA -0.700 55.389 56.100 -0.019 0.000 0.914 70 R CB 1.940 32.257 30.300 0.028 0.000 1.236 70 R HN 0.358 nan 8.270 nan 0.000 0.465 71 F N 0.368 120.385 119.950 0.111 0.000 2.547 71 F HA 0.503 5.030 4.527 -0.000 0.000 0.316 71 F C -0.449 175.404 175.800 0.090 0.000 1.121 71 F CA -0.993 57.082 58.000 0.125 0.000 0.911 71 F CB 2.464 41.595 39.000 0.218 0.000 1.179 71 F HN 0.164 nan 8.300 nan 0.000 0.443 72 V N 1.791 121.832 119.914 0.210 0.000 2.472 72 V HA 0.315 4.435 4.120 -0.000 0.000 0.290 72 V C 0.180 176.367 176.094 0.155 0.000 1.037 72 V CA -0.950 61.435 62.300 0.143 0.000 0.908 72 V CB 1.668 33.541 31.823 0.084 0.000 0.985 72 V HN 0.843 nan 8.190 nan 0.000 0.454 73 S N 2.860 118.639 115.700 0.132 0.000 2.810 73 S HA -0.071 4.399 4.470 -0.000 0.000 0.329 73 S C 0.762 175.426 174.600 0.106 0.000 1.231 73 S CA 0.166 58.441 58.200 0.124 0.000 1.042 73 S CB -0.025 63.234 63.200 0.099 0.000 0.756 73 S HN 0.860 nan 8.310 nan 0.000 0.504 74 T N 5.101 119.721 114.554 0.109 0.000 3.842 74 T HA 0.064 4.414 4.350 -0.000 0.000 0.267 74 T C 1.042 175.780 174.700 0.064 0.000 1.173 74 T CA -0.296 61.858 62.100 0.090 0.000 1.142 74 T CB -0.507 68.416 68.868 0.091 0.000 1.191 74 T HN 0.501 nan 8.240 nan 0.000 0.895 75 N N 1.479 120.213 118.700 0.057 0.000 2.453 75 N HA 0.082 4.822 4.740 -0.000 0.000 0.183 75 N C 1.775 177.308 175.510 0.037 0.000 1.041 75 N CA 0.954 54.030 53.050 0.043 0.000 0.900 75 N CB 0.205 38.715 38.487 0.039 0.000 0.961 75 N HN 0.707 nan 8.380 nan 0.000 0.443 76 G N -1.497 107.329 108.800 0.043 0.000 4.120 76 G HA2 0.030 3.990 3.960 -0.000 0.000 0.209 76 G HA3 0.030 3.990 3.960 -0.000 0.000 0.209 76 G C -0.769 174.159 174.900 0.046 0.000 1.430 76 G CA -0.381 44.742 45.100 0.038 0.000 0.975 76 G HN 0.137 nan 8.290 nan 0.000 0.525 77 N N 1.120 119.853 118.700 0.054 0.000 2.607 77 N HA 0.492 5.232 4.740 -0.000 0.000 0.271 77 N C -0.679 174.881 175.510 0.083 0.000 1.142 77 N CA -0.494 52.595 53.050 0.064 0.000 0.810 77 N CB 1.554 40.073 38.487 0.054 0.000 1.306 77 N HN 0.277 nan 8.380 nan 0.000 0.536 78 L N 0.221 121.510 121.223 0.109 0.000 2.776 78 L HA -0.077 4.263 4.340 -0.000 0.000 0.283 78 L C 0.961 177.918 176.870 0.144 0.000 1.194 78 L CA 0.448 55.380 54.840 0.154 0.000 0.947 78 L CB -0.274 41.925 42.059 0.233 0.000 1.255 78 L HN 0.528 nan 8.230 nan 0.000 0.481 79 E N 3.855 124.123 120.200 0.115 0.000 2.052 79 E HA 0.344 4.694 4.350 -0.000 0.000 0.283 79 E C -0.879 175.742 176.600 0.035 0.000 1.071 79 E CA -0.703 55.738 56.400 0.068 0.000 0.851 79 E CB 0.727 30.454 29.700 0.046 0.000 1.066 79 E HN 0.440 nan 8.360 nan 0.000 0.396 80 V N 6.686 126.594 119.914 -0.009 0.000 2.408 80 V HA 0.250 4.370 4.120 -0.000 0.000 0.267 80 V C 0.349 176.323 176.094 -0.199 0.000 1.047 80 V CA -0.300 61.874 62.300 -0.210 0.000 0.937 80 V CB 0.339 32.090 31.823 -0.120 0.000 0.999 80 V HN 0.691 nan 8.190 nan 0.000 0.472 81 I N 6.017 126.426 120.570 -0.269 0.000 2.382 81 I HA 0.346 4.516 4.170 -0.000 0.000 0.285 81 I C -0.555 175.465 176.117 -0.161 0.000 1.007 81 I CA -0.627 60.581 61.300 -0.154 0.000 1.142 81 I CB 1.783 39.727 38.000 -0.095 0.000 1.289 81 I HN 0.494 nan 8.210 nan 0.000 0.453 82 L N 6.836 127.997 121.223 -0.103 0.000 2.292 82 L HA 0.352 4.692 4.340 -0.000 0.000 0.284 82 L C 0.523 177.389 176.870 -0.006 0.000 1.065 82 L CA 0.253 55.054 54.840 -0.065 0.000 0.806 82 L CB 0.499 42.522 42.059 -0.059 0.000 1.175 82 L HN 0.617 nan 8.230 nan 0.000 0.431 83 E N 4.352 124.561 120.200 0.015 0.000 2.199 83 E HA -0.253 4.097 4.350 -0.000 0.000 0.208 83 E C 1.125 177.741 176.600 0.026 0.000 1.310 83 E CA 0.868 57.294 56.400 0.043 0.000 0.709 83 E CB -1.282 28.476 29.700 0.096 0.000 1.127 83 E HN 1.238 nan 8.360 nan 0.000 0.354 84 G N -0.016 108.787 108.800 0.005 0.000 2.284 84 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.261 84 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.261 84 G C 0.162 175.062 174.900 0.001 0.000 0.997 84 G CA 0.721 45.823 45.100 0.002 0.000 0.621 84 G HN 0.424 nan 8.290 nan 0.000 0.534 85 E N 0.956 121.159 120.200 0.006 0.000 2.179 85 E HA 0.528 4.878 4.350 -0.000 0.000 0.275 85 E C -0.412 176.185 176.600 -0.004 0.000 0.945 85 E CA -0.741 55.664 56.400 0.008 0.000 0.792 85 E CB 1.052 30.768 29.700 0.025 0.000 1.125 85 E HN 0.181 nan 8.360 nan 0.000 0.397 86 D N 2.728 123.126 120.400 -0.004 0.000 2.350 86 D HA 0.063 4.703 4.640 -0.000 0.000 0.249 86 D C 0.541 176.841 176.300 -0.000 0.000 1.119 86 D CA -0.005 53.988 54.000 -0.013 0.000 0.886 86 D CB 1.326 42.125 40.800 -0.002 0.000 1.195 86 D HN 0.231 nan 8.370 nan 0.000 0.437 87 V N -0.114 119.792 119.914 -0.013 0.000 3.473 87 V HA 0.166 4.286 4.120 -0.000 0.000 0.253 87 V C 0.802 176.901 176.094 0.008 0.000 1.340 87 V CA 0.009 62.310 62.300 0.001 0.000 1.103 87 V CB -0.728 31.082 31.823 -0.020 0.000 0.881 87 V HN 0.473 nan 8.190 nan 0.000 0.451 88 S N 2.390 118.092 115.700 0.004 0.000 2.905 88 S HA 0.298 4.768 4.470 -0.000 0.000 0.293 88 S C 1.087 175.706 174.600 0.032 0.000 0.744 88 S CA 1.013 59.228 58.200 0.025 0.000 2.219 88 S CB -1.090 62.131 63.200 0.036 0.000 1.241 88 S HN 1.201 nan 8.310 nan 0.000 0.687 89 G N 1.564 110.384 108.800 0.032 0.000 4.359 89 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.184 89 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.184 89 G C 0.537 175.461 174.900 0.040 0.000 1.095 89 G CA 0.052 45.176 45.100 0.040 0.000 0.970 89 G HN 0.456 nan 8.290 nan 0.000 0.317 90 E N 0.760 120.981 120.200 0.035 0.000 2.358 90 E HA 0.066 4.416 4.350 -0.000 0.000 0.195 90 E C 2.418 179.023 176.600 0.009 0.000 1.010 90 E CA 0.960 57.381 56.400 0.034 0.000 0.856 90 E CB -0.111 29.618 29.700 0.049 0.000 0.795 90 E HN 0.669 nan 8.360 nan 0.000 0.504 91 I N -1.862 118.711 120.570 0.004 0.000 2.761 91 I HA -0.051 4.119 4.170 -0.000 0.000 0.261 91 I C 1.702 177.825 176.117 0.010 0.000 1.198 91 I CA 0.345 61.644 61.300 -0.002 0.000 1.482 91 I CB 0.040 38.046 38.000 0.010 0.000 1.100 91 I HN -0.105 nan 8.210 nan 0.000 0.445 92 R N 1.858 122.367 120.500 0.015 0.000 2.200 92 R HA 0.103 4.443 4.340 -0.000 0.000 0.208 92 R C 0.928 177.225 176.300 -0.006 0.000 1.033 92 R CA 0.882 56.986 56.100 0.006 0.000 1.000 92 R CB -1.351 28.955 30.300 0.011 0.000 0.906 92 R HN 0.552 nan 8.270 nan 0.000 0.462 93 T N 0.344 114.904 114.554 0.010 0.000 2.946 93 T HA -0.008 4.342 4.350 -0.000 0.000 0.311 93 T C 1.368 176.069 174.700 0.001 0.000 1.063 93 T CA -0.390 61.720 62.100 0.017 0.000 1.139 93 T CB 1.071 69.964 68.868 0.042 0.000 0.994 93 T HN 0.087 nan 8.240 nan 0.000 0.547 94 Q N 1.617 121.414 119.800 -0.004 0.000 2.065 94 Q HA -0.298 4.042 4.340 -0.000 0.000 0.213 94 Q C 2.065 178.064 176.000 -0.001 0.000 1.012 94 Q CA 2.430 58.225 55.803 -0.013 0.000 0.876 94 Q CB -0.545 28.197 28.738 0.005 0.000 0.954 94 Q HN 0.994 nan 8.270 nan 0.000 0.413 95 E N 0.321 120.528 120.200 0.013 0.000 2.118 95 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 95 E C 2.044 178.648 176.600 0.007 0.000 0.992 95 E CA 1.368 57.776 56.400 0.013 0.000 0.804 95 E CB 0.184 29.897 29.700 0.022 0.000 0.741 95 E HN 0.199 nan 8.360 nan 0.000 0.458 96 V N 1.025 120.940 119.914 0.003 0.000 2.453 96 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 96 V C 2.459 178.556 176.094 0.005 0.000 1.048 96 V CA 1.461 63.759 62.300 -0.002 0.000 1.049 96 V CB -0.694 31.122 31.823 -0.010 0.000 0.672 96 V HN 0.391 nan 8.190 nan 0.000 0.457 97 A N 1.002 123.821 122.820 -0.002 0.000 1.865 97 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 97 A C 2.232 179.815 177.584 -0.002 0.000 1.191 97 A CA 2.248 54.282 52.037 -0.005 0.000 0.623 97 A CB -0.850 18.138 19.000 -0.020 0.000 0.826 97 A HN 0.580 nan 8.150 nan 0.000 0.444 98 N N 0.476 119.176 118.700 -0.001 0.000 2.223 98 N HA -0.103 4.637 4.740 -0.000 0.000 0.185 98 N C 1.771 177.292 175.510 0.018 0.000 1.016 98 N CA 1.630 54.682 53.050 0.004 0.000 0.863 98 N CB -0.273 38.216 38.487 0.004 0.000 0.983 98 N HN 0.382 nan 8.380 nan 0.000 0.429 99 A N 0.688 123.522 122.820 0.023 0.000 1.874 99 A HA 0.247 4.567 4.320 -0.000 0.000 0.214 99 A C 2.306 179.924 177.584 0.058 0.000 1.189 99 A CA 1.353 53.413 52.037 0.038 0.000 0.615 99 A CB -0.862 18.154 19.000 0.026 0.000 0.830 99 A HN 0.381 nan 8.150 nan 0.000 0.443 100 A N 0.361 123.214 122.820 0.054 0.000 2.172 100 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 100 A C 2.330 179.942 177.584 0.047 0.000 1.154 100 A CA 1.856 53.945 52.037 0.087 0.000 0.701 100 A CB -0.681 18.380 19.000 0.101 0.000 0.789 100 A HN 0.807 nan 8.150 nan 0.000 0.465 101 S N -0.332 115.378 115.700 0.016 0.000 2.362 101 S HA -0.186 4.284 4.470 -0.000 0.000 0.221 101 S C 1.944 176.546 174.600 0.003 0.000 1.032 101 S CA 1.032 59.217 58.200 -0.024 0.000 0.973 101 S CB -0.552 62.633 63.200 -0.024 0.000 0.849 101 S HN 0.651 nan 8.310 nan 0.000 0.465 102 Q N 0.969 120.802 119.800 0.055 0.000 2.020 102 Q HA -0.033 4.307 4.340 -0.000 0.000 0.202 102 Q C 2.430 178.580 176.000 0.250 0.000 0.982 102 Q CA 1.652 57.528 55.803 0.122 0.000 0.838 102 Q CB -0.764 28.066 28.738 0.154 0.000 0.899 102 Q HN 0.407 nan 8.270 nan 0.000 0.423 103 V N 1.354 121.411 119.914 0.239 0.000 2.250 103 V HA -0.362 3.758 4.120 -0.000 0.000 0.250 103 V C 2.265 178.564 176.094 0.342 0.000 1.060 103 V CA 2.080 64.557 62.300 0.294 0.000 1.030 103 V CB -1.022 30.922 31.823 0.201 0.000 0.643 103 V HN 0.508 nan 8.190 nan 0.000 0.445 104 A N -0.577 122.358 122.820 0.192 0.000 2.131 104 A HA -0.025 4.295 4.320 -0.000 0.000 0.220 104 A C 2.192 179.793 177.584 0.027 0.000 1.158 104 A CA 1.669 53.745 52.037 0.065 0.000 0.665 104 A CB -0.570 18.172 19.000 -0.431 0.000 0.795 104 A HN 0.663 nan 8.150 nan 0.000 0.460 105 A N -1.385 121.432 122.820 -0.005 0.000 2.235 105 A HA 0.377 4.697 4.320 -0.000 0.000 0.208 105 A C 0.216 177.602 177.584 -0.330 0.000 1.172 105 A CA -0.005 51.910 52.037 -0.203 0.000 0.786 105 A CB -0.407 18.392 19.000 -0.335 0.000 0.804 105 A HN 0.334 nan 8.150 nan 0.000 0.479 106 F N -0.664 119.303 119.950 0.028 0.000 2.408 106 F HA 0.384 4.911 4.527 -0.000 0.000 0.344 106 F C -1.445 174.375 175.800 0.035 0.000 1.112 106 F CA -2.251 55.767 58.000 0.030 0.000 1.096 106 F CB 1.115 40.136 39.000 0.034 0.000 1.129 106 F HN -0.057 nan 8.300 nan 0.000 0.486 107 P HA -0.189 nan 4.420 nan 0.000 0.210 107 P C 1.330 178.693 177.300 0.104 0.000 1.185 107 P CA 1.916 65.073 63.100 0.096 0.000 0.924 107 P CB 0.154 31.896 31.700 0.070 0.000 0.786 108 R N -0.922 119.646 120.500 0.114 0.000 2.357 108 R HA -0.006 4.333 4.340 -0.000 0.000 0.202 108 R C 1.808 178.157 176.300 0.081 0.000 1.047 108 R CA 0.323 56.470 56.100 0.079 0.000 1.034 108 R CB -0.589 29.750 30.300 0.064 0.000 0.875 108 R HN 0.133 nan 8.270 nan 0.000 0.473 109 V N -0.102 119.893 119.914 0.136 0.000 2.374 109 V HA -0.099 4.021 4.120 -0.000 0.000 0.241 109 V C 2.031 178.202 176.094 0.128 0.000 1.034 109 V CA 1.282 63.664 62.300 0.136 0.000 1.037 109 V CB -0.156 31.804 31.823 0.229 0.000 0.682 109 V HN 0.246 nan 8.190 nan 0.000 0.463 110 R N 0.055 120.652 120.500 0.162 0.000 2.115 110 R HA -0.176 4.164 4.340 -0.000 0.000 0.230 110 R C 2.173 178.518 176.300 0.075 0.000 1.111 110 R CA 1.506 57.703 56.100 0.162 0.000 0.976 110 R CB -0.187 30.205 30.300 0.154 0.000 0.870 110 R HN 0.541 nan 8.270 nan 0.000 0.445 111 E N 0.752 120.985 120.200 0.055 0.000 2.204 111 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 111 E C 1.597 178.197 176.600 0.001 0.000 0.989 111 E CA 0.903 57.316 56.400 0.022 0.000 0.824 111 E CB 0.102 29.815 29.700 0.022 0.000 0.756 111 E HN 0.361 nan 8.360 nan 0.000 0.477 112 A N -0.129 122.691 122.820 -0.000 0.000 2.206 112 A HA 0.051 4.371 4.320 -0.000 0.000 0.211 112 A C 1.529 179.085 177.584 -0.047 0.000 1.158 112 A CA 0.420 52.438 52.037 -0.032 0.000 0.761 112 A CB 0.000 18.977 19.000 -0.038 0.000 0.801 112 A HN 0.251 nan 8.150 nan 0.000 0.473 113 L N -1.030 120.165 121.223 -0.046 0.000 2.808 113 L HA 0.248 4.588 4.340 -0.000 0.000 0.246 113 L C 1.563 178.391 176.870 -0.071 0.000 1.153 113 L CA -0.102 54.687 54.840 -0.085 0.000 0.956 113 L CB 0.074 42.019 42.059 -0.190 0.000 1.270 113 L HN 0.273 nan 8.230 nan 0.000 0.528 114 L N -0.011 121.184 121.223 -0.048 0.000 2.056 114 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 114 L C 2.769 179.611 176.870 -0.047 0.000 1.078 114 L CA 1.381 56.184 54.840 -0.060 0.000 0.749 114 L CB -0.375 41.654 42.059 -0.050 0.000 0.901 114 L HN 0.314 nan 8.230 nan 0.000 0.433 115 R N 0.304 120.793 120.500 -0.019 0.000 2.092 115 R HA -0.174 4.166 4.340 -0.000 0.000 0.231 115 R C 2.480 178.814 176.300 0.056 0.000 1.119 115 R CA 1.280 57.385 56.100 0.009 0.000 0.970 115 R CB -0.105 30.196 30.300 0.002 0.000 0.864 115 R HN 0.182 nan 8.270 nan 0.000 0.440 116 R N 0.343 120.883 120.500 0.066 0.000 2.070 116 R HA -0.170 4.170 4.340 -0.000 0.000 0.233 116 R C 2.300 178.800 176.300 0.334 0.000 1.137 116 R CA 2.114 58.312 56.100 0.164 0.000 0.945 116 R CB -0.132 30.253 30.300 0.142 0.000 0.845 116 R HN 0.368 nan 8.270 nan 0.000 0.430 117 Q N -0.154 119.735 119.800 0.148 0.000 2.002 117 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 117 Q C 2.230 178.407 176.000 0.295 0.000 0.988 117 Q CA 2.041 57.876 55.803 0.052 0.000 0.843 117 Q CB -0.154 28.496 28.738 -0.147 0.000 0.908 117 Q HN 0.297 nan 8.270 nan 0.000 0.420 118 R N 0.016 120.589 120.500 0.123 0.000 2.170 118 R HA -0.142 4.198 4.340 -0.000 0.000 0.242 118 R C 2.091 178.601 176.300 0.350 0.000 1.145 118 R CA 1.006 57.249 56.100 0.239 0.000 0.984 118 R CB -0.339 29.987 30.300 0.044 0.000 0.869 118 R HN 0.240 nan 8.270 nan 0.000 0.455 119 A N 0.038 123.014 122.820 0.259 0.000 2.172 119 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 119 A C 1.387 179.003 177.584 0.054 0.000 1.154 119 A CA 0.797 52.899 52.037 0.108 0.000 0.701 119 A CB -0.420 18.584 19.000 0.008 0.000 0.789 119 A HN 0.210 nan 8.150 nan 0.000 0.465 120 F N -0.063 119.927 119.950 0.067 0.000 2.771 120 F HA 0.068 4.595 4.527 -0.000 0.000 0.299 120 F C 1.408 177.177 175.800 -0.052 0.000 1.177 120 F CA 0.463 58.468 58.000 0.008 0.000 1.450 120 F CB -0.093 38.929 39.000 0.038 0.000 1.114 120 F HN 0.075 nan 8.300 nan 0.000 0.587 121 R N 1.948 122.513 120.500 0.108 0.000 2.272 121 R HA 0.193 4.533 4.340 -0.000 0.000 0.334 121 R C -0.651 175.572 176.300 -0.129 0.000 1.117 121 R CA 0.292 56.344 56.100 -0.078 0.000 0.966 121 R CB -0.058 30.179 30.300 -0.106 0.000 1.049 121 R HN 0.260 nan 8.270 nan 0.000 0.477 122 E N 3.670 123.754 120.200 -0.193 0.000 2.340 122 E HA 0.237 4.587 4.350 -0.000 0.000 0.273 122 E C -0.637 175.856 176.600 -0.178 0.000 0.891 122 E CA -0.905 55.359 56.400 -0.226 0.000 0.757 122 E CB 2.162 31.622 29.700 -0.399 0.000 1.231 122 E HN 0.398 nan 8.360 nan 0.000 0.439 123 L N 3.229 124.363 121.223 -0.149 0.000 2.483 123 L HA 0.103 4.443 4.340 -0.000 0.000 0.275 123 L C -1.165 175.692 176.870 -0.022 0.000 1.220 123 L CA -0.969 53.775 54.840 -0.161 0.000 0.833 123 L CB 0.159 42.149 42.059 -0.116 0.000 1.102 123 L HN 0.477 nan 8.230 nan 0.000 0.490 124 P HA 0.057 nan 4.420 nan 0.000 0.242 124 P C 0.406 177.085 177.300 -1.035 0.000 1.197 124 P CA 0.692 63.557 63.100 -0.391 0.000 0.765 124 P CB 0.465 32.036 31.700 -0.215 0.000 0.936 125 G N -0.722 107.530 108.800 -0.913 0.000 2.350 125 G HA2 0.334 4.294 3.960 -0.000 0.000 0.276 125 G HA3 0.334 4.294 3.960 -0.000 0.000 0.276 125 G C -2.584 172.025 174.900 -0.485 0.000 1.313 125 G CA -0.571 43.733 45.100 -1.327 0.000 0.903 125 G HN 0.264 nan 8.290 nan 0.000 0.490 126 L N -0.358 120.738 121.223 -0.212 0.000 2.545 126 L HA 0.784 5.124 4.340 -0.000 0.000 0.258 126 L C -1.581 175.493 176.870 0.340 0.000 0.942 126 L CA -0.784 54.137 54.840 0.136 0.000 0.855 126 L CB 1.736 43.742 42.059 -0.088 0.000 1.374 126 L HN 0.725 nan 8.230 nan 0.000 0.411 127 I N 3.784 124.522 120.570 0.280 0.000 2.447 127 I HA 0.600 4.770 4.170 -0.000 0.000 0.287 127 I C -0.156 176.027 176.117 0.109 0.000 1.023 127 I CA -0.509 60.904 61.300 0.188 0.000 1.083 127 I CB 1.983 40.066 38.000 0.138 0.000 1.245 127 I HN 0.768 nan 8.210 nan 0.000 0.434 128 A N 4.773 127.652 122.820 0.099 0.000 2.330 128 A HA 0.680 5.000 4.320 -0.000 0.000 0.313 128 A C -1.066 176.566 177.584 0.080 0.000 1.124 128 A CA -0.613 51.479 52.037 0.091 0.000 0.774 128 A CB 1.019 20.140 19.000 0.201 0.000 1.198 128 A HN 0.768 nan 8.150 nan 0.000 0.465 129 D N 1.295 121.714 120.400 0.032 0.000 2.198 129 D HA 0.781 5.421 4.640 -0.000 0.000 0.247 129 D C 0.357 176.669 176.300 0.020 0.000 1.010 129 D CA 0.156 54.170 54.000 0.023 0.000 0.880 129 D CB 1.724 42.524 40.800 -0.000 0.000 1.209 129 D HN 0.876 nan 8.370 nan 0.000 0.451 130 G N 0.323 109.136 108.800 0.022 0.000 2.441 130 G HA2 0.125 4.085 3.960 -0.000 0.000 0.225 130 G HA3 0.125 4.085 3.960 -0.000 0.000 0.225 130 G C -0.096 174.812 174.900 0.014 0.000 1.200 130 G CA -0.634 44.478 45.100 0.021 0.000 0.947 130 G HN 0.293 nan 8.290 nan 0.000 0.484 131 R N -0.082 120.425 120.500 0.011 0.000 2.257 131 R HA 0.207 4.547 4.340 -0.000 0.000 0.195 131 R C 0.919 177.252 176.300 0.055 0.000 0.921 131 R CA 1.574 57.689 56.100 0.024 0.000 1.069 131 R CB 0.085 30.366 30.300 -0.031 0.000 1.115 131 R HN 0.625 nan 8.270 nan 0.000 0.571 132 D N -1.028 119.393 120.400 0.036 0.000 2.469 132 D HA 0.060 4.700 4.640 -0.000 0.000 0.215 132 D C 1.384 177.706 176.300 0.038 0.000 1.154 132 D CA -0.193 53.826 54.000 0.032 0.000 0.832 132 D CB 0.117 40.920 40.800 0.006 0.000 1.008 132 D HN -0.236 nan 8.370 nan 0.000 0.506 133 M N 1.397 121.038 119.600 0.069 0.000 2.088 133 M HA 0.018 4.498 4.480 -0.000 0.000 0.256 133 M C 1.687 178.083 176.300 0.160 0.000 1.071 133 M CA 1.727 57.099 55.300 0.120 0.000 1.097 133 M CB -0.924 31.776 32.600 0.167 0.000 1.315 133 M HN 0.261 nan 8.290 nan 0.000 0.406 134 G N -1.926 106.963 108.800 0.147 0.000 4.294 134 G HA2 0.400 4.360 3.960 -0.000 0.000 0.301 134 G HA3 0.400 4.360 3.960 -0.000 0.000 0.301 134 G C 0.408 175.366 174.900 0.096 0.000 1.321 134 G CA 0.443 45.630 45.100 0.146 0.000 1.190 134 G HN 0.542 nan 8.290 nan 0.000 0.600 135 T N -5.156 109.438 114.554 0.067 0.000 3.419 135 T HA 0.116 4.466 4.350 -0.000 0.000 0.291 135 T C 0.899 175.609 174.700 0.017 0.000 0.865 135 T CA 0.699 62.821 62.100 0.036 0.000 0.861 135 T CB 0.379 69.259 68.868 0.021 0.000 1.229 135 T HN 0.026 nan 8.240 nan 0.000 0.727 136 V N 0.285 120.202 119.914 0.005 0.000 3.629 136 V HA 0.238 4.358 4.120 -0.000 0.000 0.194 136 V C 2.179 178.224 176.094 -0.083 0.000 1.343 136 V CA 0.485 62.768 62.300 -0.028 0.000 1.292 136 V CB 0.472 32.276 31.823 -0.031 0.000 1.287 136 V HN 0.224 nan 8.190 nan 0.000 0.554 137 V N -0.508 119.310 119.914 -0.161 0.000 2.488 137 V HA 0.038 4.158 4.120 -0.000 0.000 0.246 137 V C 0.641 176.346 176.094 -0.648 0.000 1.046 137 V CA 1.683 63.716 62.300 -0.444 0.000 1.053 137 V CB -0.362 31.130 31.823 -0.551 0.000 0.679 137 V HN 0.471 nan 8.190 nan 0.000 0.458 138 F N -0.086 119.887 119.950 0.038 0.000 2.794 138 F HA 0.412 4.939 4.527 -0.000 0.000 0.353 138 F C -1.988 173.838 175.800 0.043 0.000 1.371 138 F CA -2.792 55.233 58.000 0.041 0.000 1.173 138 F CB 0.716 39.745 39.000 0.049 0.000 1.693 138 F HN 0.048 nan 8.300 nan 0.000 0.606 139 P HA -0.131 nan 4.420 nan 0.000 0.216 139 P C 0.987 178.355 177.300 0.113 0.000 1.153 139 P CA 1.449 64.616 63.100 0.111 0.000 0.844 139 P CB 0.088 31.829 31.700 0.070 0.000 0.787 140 D N -0.704 119.768 120.400 0.121 0.000 2.352 140 D HA 0.138 4.778 4.640 -0.000 0.000 0.232 140 D C 0.453 176.809 176.300 0.094 0.000 1.055 140 D CA -0.277 53.779 54.000 0.094 0.000 0.891 140 D CB -0.606 40.244 40.800 0.082 0.000 0.897 140 D HN 0.066 nan 8.370 nan 0.000 0.529 141 A N 1.833 124.728 122.820 0.125 0.000 2.540 141 A HA 0.195 4.515 4.320 -0.000 0.000 0.239 141 A C -1.058 176.577 177.584 0.085 0.000 1.061 141 A CA -0.924 51.172 52.037 0.099 0.000 0.758 141 A CB 0.297 19.377 19.000 0.134 0.000 0.991 141 A HN 0.210 nan 8.150 nan 0.000 0.502 142 P HA 0.134 nan 4.420 nan 0.000 0.249 142 P C -0.505 176.832 177.300 0.063 0.000 1.241 142 P CA 0.525 63.662 63.100 0.061 0.000 0.781 142 P CB -0.039 31.691 31.700 0.051 0.000 1.088 143 V N -0.276 119.695 119.914 0.095 0.000 2.789 143 V HA 0.303 4.423 4.120 -0.000 0.000 0.300 143 V C -0.533 175.664 176.094 0.171 0.000 1.184 143 V CA -0.696 61.675 62.300 0.118 0.000 0.930 143 V CB 2.729 34.602 31.823 0.084 0.000 1.041 143 V HN -0.115 nan 8.190 nan 0.000 0.430 144 K N 5.011 125.554 120.400 0.240 0.000 2.482 144 K HA 0.783 5.103 4.320 -0.000 0.000 0.251 144 K C -1.565 175.147 176.600 0.186 0.000 0.936 144 K CA -0.618 55.787 56.287 0.197 0.000 0.791 144 K CB 2.938 35.533 32.500 0.160 0.000 1.213 144 K HN 0.554 nan 8.250 nan 0.000 0.428 145 I N 2.812 123.464 120.570 0.137 0.000 2.499 145 I HA 0.293 4.463 4.170 -0.000 0.000 0.288 145 I C -1.099 175.084 176.117 0.110 0.000 1.048 145 I CA -0.830 60.512 61.300 0.071 0.000 1.062 145 I CB 1.350 39.375 38.000 0.041 0.000 1.238 145 I HN 0.496 nan 8.210 nan 0.000 0.426 146 F N 7.987 127.910 119.950 -0.045 0.000 2.313 146 F HA 0.488 5.015 4.527 -0.000 0.000 0.369 146 F C -0.662 175.115 175.800 -0.039 0.000 1.109 146 F CA -0.783 57.199 58.000 -0.031 0.000 1.132 146 F CB 0.807 39.787 39.000 -0.034 0.000 1.291 146 F HN 0.284 nan 8.300 nan 0.000 0.496 147 L N 6.131 127.104 121.223 -0.417 0.000 2.305 147 L HA 0.490 4.830 4.340 -0.000 0.000 0.281 147 L C -0.791 175.776 176.870 -0.504 0.000 1.085 147 L CA 0.467 55.110 54.840 -0.328 0.000 0.813 147 L CB 0.711 42.643 42.059 -0.211 0.000 1.157 147 L HN 0.674 nan 8.230 nan 0.000 0.436 148 D N 3.095 123.321 120.400 -0.290 0.000 2.639 148 D HA 0.826 5.466 4.640 -0.000 0.000 0.271 148 D C -1.933 174.313 176.300 -0.089 0.000 1.254 148 D CA 0.201 54.067 54.000 -0.224 0.000 0.810 148 D CB 2.185 42.881 40.800 -0.173 0.000 1.351 148 D HN 0.833 nan 8.370 nan 0.000 0.427 149 A N 0.118 122.908 122.820 -0.050 0.000 2.601 149 A HA 0.634 4.954 4.320 -0.000 0.000 0.291 149 A C -0.417 177.170 177.584 0.007 0.000 1.075 149 A CA -0.061 51.966 52.037 -0.017 0.000 0.671 149 A CB 0.770 19.758 19.000 -0.020 0.000 1.277 149 A HN 0.771 nan 8.150 nan 0.000 0.417 150 S N 0.324 116.036 115.700 0.021 0.000 2.580 150 S HA 0.261 4.731 4.470 -0.000 0.000 0.266 150 S C 1.258 175.882 174.600 0.040 0.000 1.354 150 S CA 0.455 58.675 58.200 0.033 0.000 1.008 150 S CB 0.560 63.785 63.200 0.042 0.000 0.898 150 S HN 1.895 nan 8.310 nan 0.000 0.555 151 S N 0.725 116.446 115.700 0.035 0.000 2.453 151 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 151 S C 1.276 175.911 174.600 0.059 0.000 1.005 151 S CA 0.854 59.072 58.200 0.029 0.000 0.949 151 S CB -0.614 62.588 63.200 0.004 0.000 0.774 151 S HN 0.810 nan 8.310 nan 0.000 0.510 152 E N 1.592 121.850 120.200 0.097 0.000 2.046 152 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 152 E C 2.078 178.900 176.600 0.370 0.000 0.982 152 E CA 1.061 57.594 56.400 0.223 0.000 0.800 152 E CB -0.306 29.554 29.700 0.266 0.000 0.756 152 E HN 0.481 nan 8.360 nan 0.000 0.449 153 E N 1.214 121.540 120.200 0.210 0.000 2.058 153 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 153 E C 1.869 178.557 176.600 0.147 0.000 0.997 153 E CA 1.503 57.987 56.400 0.140 0.000 0.801 153 E CB 0.008 29.738 29.700 0.051 0.000 0.746 153 E HN 0.103 nan 8.360 nan 0.000 0.450 154 R N -0.138 120.429 120.500 0.111 0.000 2.075 154 R HA 0.051 4.391 4.340 -0.000 0.000 0.232 154 R C 2.434 178.806 176.300 0.120 0.000 1.126 154 R CA 1.268 57.416 56.100 0.079 0.000 0.963 154 R CB -0.508 29.813 30.300 0.035 0.000 0.858 154 R HN 0.233 nan 8.270 nan 0.000 0.435 155 A N 0.312 123.232 122.820 0.167 0.000 1.883 155 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 155 A C 1.924 179.688 177.584 0.299 0.000 1.186 155 A CA 1.878 54.025 52.037 0.184 0.000 0.624 155 A CB -0.824 18.255 19.000 0.132 0.000 0.822 155 A HN 0.454 nan 8.150 nan 0.000 0.444 156 H N -0.801 118.486 119.070 0.362 0.000 2.319 156 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 156 H C 2.453 177.797 175.328 0.027 0.000 1.092 156 H CA 1.963 58.080 56.048 0.115 0.000 1.302 156 H CB 0.032 29.685 29.762 -0.183 0.000 1.373 156 H HN 0.446 nan 8.280 nan 0.000 0.497 157 R N -0.045 120.578 120.500 0.206 0.000 2.082 157 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 157 R C 2.523 178.866 176.300 0.071 0.000 1.136 157 R CA 1.243 57.406 56.100 0.105 0.000 0.935 157 R CB -0.234 30.101 30.300 0.059 0.000 0.842 157 R HN 0.193 nan 8.270 nan 0.000 0.430 158 R N 1.274 121.809 120.500 0.058 0.000 2.119 158 R HA -0.210 4.130 4.340 -0.000 0.000 0.246 158 R C 2.084 178.390 176.300 0.010 0.000 1.146 158 R CA 1.895 58.006 56.100 0.019 0.000 0.962 158 R CB -0.587 29.720 30.300 0.011 0.000 0.863 158 R HN 0.328 nan 8.270 nan 0.000 0.442 159 M N 0.168 119.788 119.600 0.034 0.000 2.065 159 M HA -0.211 4.269 4.480 -0.000 0.000 0.259 159 M C 2.170 178.482 176.300 0.020 0.000 1.071 159 M CA 1.761 57.071 55.300 0.016 0.000 1.109 159 M CB -0.190 32.403 32.600 -0.012 0.000 1.313 159 M HN 0.143 nan 8.290 nan 0.000 0.408 160 L N 0.006 121.249 121.223 0.033 0.000 2.079 160 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 160 L C 2.650 179.547 176.870 0.046 0.000 1.081 160 L CA 1.121 55.988 54.840 0.045 0.000 0.752 160 L CB -1.071 41.027 42.059 0.065 0.000 0.896 160 L HN 0.458 nan 8.230 nan 0.000 0.433 161 Q N -0.053 119.767 119.800 0.034 0.000 2.226 161 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 161 Q C 2.265 178.284 176.000 0.033 0.000 0.975 161 Q CA 1.255 57.073 55.803 0.025 0.000 0.866 161 Q CB -0.060 28.679 28.738 0.002 0.000 0.915 161 Q HN 0.591 nan 8.270 nan 0.000 0.440 162 L N -0.088 121.148 121.223 0.022 0.000 2.202 162 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 162 L C 2.388 179.413 176.870 0.259 0.000 1.083 162 L CA 0.577 55.445 54.840 0.047 0.000 0.790 162 L CB -0.259 41.747 42.059 -0.089 0.000 0.942 162 L HN 0.208 nan 8.230 nan 0.000 0.452 163 Q N 0.125 120.015 119.800 0.150 0.000 2.079 163 Q HA -0.255 4.084 4.340 -0.000 0.000 0.200 163 Q C 1.977 178.044 176.000 0.111 0.000 0.974 163 Q CA 1.611 57.491 55.803 0.129 0.000 0.840 163 Q CB -0.052 28.729 28.738 0.073 0.000 0.898 163 Q HN 0.480 nan 8.270 nan 0.000 0.430 164 E N 1.547 121.805 120.200 0.097 0.000 2.085 164 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 164 E C 1.541 178.198 176.600 0.095 0.000 0.994 164 E CA 1.066 57.512 56.400 0.076 0.000 0.801 164 E CB 0.122 29.860 29.700 0.062 0.000 0.743 164 E HN 0.132 nan 8.360 nan 0.000 0.453 165 K N -0.611 119.886 120.400 0.162 0.000 2.486 165 K HA 0.041 4.361 4.320 -0.000 0.000 0.194 165 K C 0.253 176.934 176.600 0.135 0.000 1.033 165 K CA 0.530 56.940 56.287 0.205 0.000 1.004 165 K CB 0.362 33.076 32.500 0.358 0.000 0.798 165 K HN 0.329 nan 8.250 nan 0.000 0.495 166 G N 1.516 110.383 108.800 0.112 0.000 2.851 166 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.272 166 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.272 166 G C -0.758 173.957 174.900 -0.309 0.000 1.100 166 G CA -0.723 44.332 45.100 -0.076 0.000 1.197 166 G HN 0.137 nan 8.290 nan 0.000 0.561 167 F N 0.535 120.489 119.950 0.007 0.000 2.607 167 F HA 0.623 5.150 4.527 -0.000 0.000 0.322 167 F C 0.303 176.106 175.800 0.005 0.000 1.176 167 F CA -0.567 57.437 58.000 0.007 0.000 0.977 167 F CB 2.339 41.344 39.000 0.008 0.000 1.242 167 F HN 0.331 nan 8.300 nan 0.000 0.465 168 S N 3.795 119.582 115.700 0.144 0.000 2.508 168 S HA 0.922 5.392 4.470 -0.000 0.000 0.284 168 S C -0.817 173.840 174.600 0.095 0.000 1.192 168 S CA -0.282 57.974 58.200 0.093 0.000 1.070 168 S CB 0.724 63.953 63.200 0.048 0.000 1.004 168 S HN 0.767 nan 8.310 nan 0.000 0.493 169 V N 2.346 122.303 119.914 0.071 0.000 3.264 169 V HA 0.622 4.742 4.120 -0.000 0.000 0.294 169 V C -1.178 174.940 176.094 0.040 0.000 1.429 169 V CA -1.374 60.958 62.300 0.053 0.000 1.053 169 V CB 1.637 33.491 31.823 0.051 0.000 1.128 169 V HN 0.934 nan 8.190 nan 0.000 0.452 170 N N 0.247 118.968 118.700 0.035 0.000 2.443 170 N HA 0.380 5.120 4.740 -0.000 0.000 0.293 170 N C 0.106 175.659 175.510 0.071 0.000 1.159 170 N CA -0.665 52.413 53.050 0.047 0.000 0.904 170 N CB 2.367 40.873 38.487 0.032 0.000 1.214 170 N HN 0.760 nan 8.380 nan 0.000 0.513 171 F N 1.188 121.083 119.950 -0.093 0.000 2.293 171 F HA 0.098 4.625 4.527 -0.000 0.000 0.297 171 F C 1.581 177.345 175.800 -0.060 0.000 1.089 171 F CA 1.056 58.984 58.000 -0.120 0.000 1.377 171 F CB -0.097 38.797 39.000 -0.176 0.000 1.051 171 F HN 0.567 nan 8.300 nan 0.000 0.511 172 E N -0.143 119.977 120.200 -0.132 0.000 2.265 172 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 172 E C 2.171 178.650 176.600 -0.202 0.000 0.996 172 E CA 0.817 57.091 56.400 -0.210 0.000 0.832 172 E CB -0.185 29.471 29.700 -0.073 0.000 0.756 172 E HN 0.235 nan 8.360 nan 0.000 0.491 173 R N 0.466 120.878 120.500 -0.146 0.000 2.102 173 R HA 0.106 4.446 4.340 -0.000 0.000 0.208 173 R C 1.869 178.100 176.300 -0.115 0.000 1.131 173 R CA 0.437 56.473 56.100 -0.106 0.000 1.054 173 R CB -0.461 29.806 30.300 -0.055 0.000 0.954 173 R HN 0.228 nan 8.270 nan 0.000 0.465 174 L N 2.210 123.373 121.223 -0.099 0.000 2.563 174 L HA -0.177 4.163 4.340 -0.000 0.000 0.230 174 L C 2.270 179.083 176.870 -0.095 0.000 1.162 174 L CA 0.332 55.132 54.840 -0.068 0.000 0.812 174 L CB -0.443 41.608 42.059 -0.014 0.000 0.935 174 L HN 0.157 nan 8.230 nan 0.000 0.451 175 L N -0.222 120.897 121.223 -0.174 0.000 2.217 175 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 175 L C 2.598 179.411 176.870 -0.096 0.000 1.107 175 L CA 1.684 56.429 54.840 -0.158 0.000 0.783 175 L CB -0.525 41.392 42.059 -0.237 0.000 0.919 175 L HN 0.159 nan 8.230 nan 0.000 0.442 176 A N -0.565 122.202 122.820 -0.089 0.000 1.877 176 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 176 A C 2.066 179.622 177.584 -0.047 0.000 1.186 176 A CA 1.685 53.685 52.037 -0.062 0.000 0.620 176 A CB -0.514 18.452 19.000 -0.056 0.000 0.822 176 A HN 0.481 nan 8.150 nan 0.000 0.443 177 E N 0.463 120.635 120.200 -0.045 0.000 2.023 177 E HA -0.213 4.136 4.350 -0.000 0.000 0.196 177 E C 1.955 178.534 176.600 -0.034 0.000 1.003 177 E CA 1.825 58.203 56.400 -0.037 0.000 0.809 177 E CB -0.638 29.040 29.700 -0.037 0.000 0.755 177 E HN 0.853 nan 8.360 nan 0.000 0.449 178 I N -0.924 119.626 120.570 -0.034 0.000 2.202 178 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 178 I C 1.956 178.057 176.117 -0.027 0.000 1.091 178 I CA 1.302 62.585 61.300 -0.028 0.000 1.368 178 I CB -0.318 37.669 38.000 -0.020 0.000 1.058 178 I HN -0.108 nan 8.210 nan 0.000 0.410 179 K N 0.810 121.191 120.400 -0.031 0.000 2.160 179 K HA -0.255 4.065 4.320 -0.000 0.000 0.206 179 K C 2.230 178.813 176.600 -0.027 0.000 1.047 179 K CA 2.103 58.373 56.287 -0.028 0.000 0.930 179 K CB -0.295 32.183 32.500 -0.036 0.000 0.720 179 K HN 0.602 nan 8.250 nan 0.000 0.450 180 E N 1.119 121.301 120.200 -0.030 0.000 2.170 180 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 180 E C 1.776 178.358 176.600 -0.031 0.000 0.981 180 E CA 0.443 56.825 56.400 -0.029 0.000 0.830 180 E CB 0.196 29.879 29.700 -0.029 0.000 0.775 180 E HN 0.230 nan 8.360 nan 0.000 0.470 181 R N 0.751 121.232 120.500 -0.031 0.000 2.080 181 R HA -0.131 4.209 4.340 -0.000 0.000 0.236 181 R C 1.965 178.243 176.300 -0.036 0.000 1.137 181 R CA 1.868 57.947 56.100 -0.035 0.000 0.943 181 R CB -0.224 30.055 30.300 -0.034 0.000 0.846 181 R HN 0.214 nan 8.270 nan 0.000 0.431 182 D N 0.358 120.742 120.400 -0.027 0.000 2.219 182 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 182 D C 1.415 177.703 176.300 -0.020 0.000 0.970 182 D CA 0.911 54.901 54.000 -0.018 0.000 0.851 182 D CB -0.338 40.459 40.800 -0.005 0.000 0.943 182 D HN 0.202 nan 8.370 nan 0.000 0.488 183 D N 1.227 121.612 120.400 -0.026 0.000 2.081 183 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 183 D C 1.904 178.180 176.300 -0.040 0.000 0.986 183 D CA 0.983 54.966 54.000 -0.029 0.000 0.837 183 D CB 0.078 40.860 40.800 -0.030 0.000 0.985 183 D HN -0.084 nan 8.370 nan 0.000 0.448 184 R N 0.569 121.040 120.500 -0.047 0.000 2.170 184 R HA -0.099 4.241 4.340 -0.000 0.000 0.242 184 R C 1.896 178.153 176.300 -0.071 0.000 1.145 184 R CA 1.333 57.395 56.100 -0.064 0.000 0.984 184 R CB -0.383 29.877 30.300 -0.067 0.000 0.869 184 R HN 0.301 nan 8.270 nan 0.000 0.455 185 D N -0.342 120.023 120.400 -0.058 0.000 2.077 185 D HA -0.059 4.581 4.640 -0.000 0.000 0.196 185 D C 1.752 178.027 176.300 -0.041 0.000 0.986 185 D CA 1.254 55.220 54.000 -0.056 0.000 0.829 185 D CB 0.021 40.796 40.800 -0.040 0.000 0.983 185 D HN 0.155 nan 8.370 nan 0.000 0.453 186 R N -0.012 120.472 120.500 -0.026 0.000 2.210 186 R HA 0.129 4.469 4.340 -0.000 0.000 0.203 186 R C 0.527 176.807 176.300 -0.034 0.000 1.010 186 R CA 0.321 56.408 56.100 -0.022 0.000 1.008 186 R CB 0.060 30.355 30.300 -0.008 0.000 0.923 186 R HN 0.053 nan 8.270 nan 0.000 0.469 187 N N 1.307 119.983 118.700 -0.041 0.000 2.346 187 N HA -0.002 4.738 4.740 -0.000 0.000 0.225 187 N C -0.335 175.139 175.510 -0.059 0.000 1.144 187 N CA 0.172 53.194 53.050 -0.046 0.000 0.837 187 N CB 0.250 38.711 38.487 -0.044 0.000 1.069 187 N HN 0.123 nan 8.380 nan 0.000 0.487 188 R N 0.126 120.588 120.500 -0.063 0.000 2.407 188 R HA 0.494 4.834 4.340 -0.000 0.000 0.303 188 R C 0.833 177.093 176.300 -0.066 0.000 0.981 188 R CA -0.325 55.727 56.100 -0.080 0.000 0.905 188 R CB 0.933 31.179 30.300 -0.090 0.000 1.099 188 R HN 0.017 nan 8.270 nan 0.000 0.459 189 A N 4.108 126.885 122.820 -0.072 0.000 1.972 189 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 189 A C 0.495 178.052 177.584 -0.044 0.000 1.169 189 A CA 1.181 53.186 52.037 -0.054 0.000 0.635 189 A CB -0.069 18.898 19.000 -0.054 0.000 0.810 189 A HN 0.435 nan 8.150 nan 0.000 0.446 190 V N -5.371 114.513 119.914 -0.050 0.000 2.487 190 V HA 0.740 4.860 4.120 -0.000 0.000 0.298 190 V C 0.490 176.565 176.094 -0.032 0.000 1.028 190 V CA -0.882 61.399 62.300 -0.033 0.000 0.860 190 V CB 0.141 31.951 31.823 -0.022 0.000 0.991 190 V HN 1.628 nan 8.190 nan 0.000 0.427 191 A N 3.894 126.701 122.820 -0.023 0.000 2.560 191 A HA -0.090 4.230 4.320 -0.000 0.000 0.299 191 A C -1.476 176.091 177.584 -0.029 0.000 1.484 191 A CA 0.660 52.686 52.037 -0.019 0.000 0.749 191 A CB -2.080 16.915 19.000 -0.008 0.000 1.072 191 A HN 0.818 nan 8.150 nan 0.000 0.426 192 P HA 0.357 nan 4.420 nan 0.000 0.273 192 P C 0.174 177.465 177.300 -0.015 0.000 1.250 192 P CA -0.501 62.579 63.100 -0.034 0.000 0.793 192 P CB 0.430 32.109 31.700 -0.036 0.000 1.011 193 L N 1.759 122.981 121.223 -0.002 0.000 2.342 193 L HA 0.372 4.711 4.340 -0.000 0.000 0.285 193 L C -1.077 175.820 176.870 0.045 0.000 1.095 193 L CA 0.106 54.977 54.840 0.051 0.000 0.843 193 L CB -0.585 41.512 42.059 0.063 0.000 1.201 193 L HN 0.013 nan 8.230 nan 0.000 0.445 194 V N 6.524 126.447 119.914 0.014 0.000 2.817 194 V HA 0.449 4.569 4.120 -0.000 0.000 0.303 194 V C -2.236 173.703 176.094 -0.258 0.000 1.151 194 V CA -1.058 61.163 62.300 -0.131 0.000 0.929 194 V CB 2.166 33.927 31.823 -0.105 0.000 1.030 194 V HN 0.696 nan 8.190 nan 0.000 0.427 195 P HA 0.236 nan 4.420 nan 0.000 0.266 195 P C -0.414 176.728 177.300 -0.264 0.000 1.195 195 P CA 0.128 62.790 63.100 -0.730 0.000 0.768 195 P CB 0.962 31.979 31.700 -1.138 0.000 0.838 196 A N 2.862 125.621 122.820 -0.102 0.000 2.371 196 A HA 0.455 4.774 4.320 -0.000 0.000 0.257 196 A C 1.726 179.285 177.584 -0.042 0.000 1.089 196 A CA 0.100 52.116 52.037 -0.036 0.000 0.794 196 A CB 0.033 19.052 19.000 0.032 0.000 1.029 196 A HN 0.592 nan 8.150 nan 0.000 0.488 197 A N 1.317 124.120 122.820 -0.028 0.000 1.997 197 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 197 A C 1.303 178.887 177.584 0.000 0.000 1.172 197 A CA 2.211 54.235 52.037 -0.022 0.000 0.645 197 A CB -0.488 18.506 19.000 -0.010 0.000 0.813 197 A HN 0.875 nan 8.150 nan 0.000 0.454 198 D N -0.817 119.599 120.400 0.026 0.000 2.363 198 D HA 0.388 5.028 4.640 -0.000 0.000 0.214 198 D C 0.472 176.818 176.300 0.076 0.000 1.093 198 D CA 0.422 54.456 54.000 0.058 0.000 0.837 198 D CB -0.538 40.307 40.800 0.075 0.000 0.948 198 D HN 0.357 nan 8.370 nan 0.000 0.507 199 A N 1.649 124.496 122.820 0.046 0.000 2.451 199 A HA 0.290 4.610 4.320 -0.000 0.000 0.266 199 A C 0.298 177.884 177.584 0.003 0.000 1.119 199 A CA -0.547 51.525 52.037 0.059 0.000 0.786 199 A CB 0.185 19.229 19.000 0.075 0.000 1.061 199 A HN 0.385 nan 8.150 nan 0.000 0.503 200 L N 5.186 126.360 121.223 -0.082 0.000 2.456 200 L HA 0.199 4.539 4.340 -0.000 0.000 0.277 200 L C -0.334 176.473 176.870 -0.103 0.000 1.124 200 L CA 0.288 54.962 54.840 -0.278 0.000 0.880 200 L CB 0.540 42.054 42.059 -0.907 0.000 1.192 200 L HN 0.424 nan 8.230 nan 0.000 0.463 201 V N 7.840 127.735 119.914 -0.032 0.000 2.370 201 V HA 0.106 4.226 4.120 -0.000 0.000 0.257 201 V C 0.549 176.649 176.094 0.009 0.000 1.064 201 V CA -0.178 62.175 62.300 0.089 0.000 0.975 201 V CB 1.094 32.976 31.823 0.098 0.000 1.067 201 V HN 0.579 nan 8.190 nan 0.000 0.485 202 L N 5.461 126.679 121.223 -0.008 0.000 2.255 202 L HA 0.451 4.791 4.340 -0.000 0.000 0.289 202 L C 0.125 176.975 176.870 -0.033 0.000 1.046 202 L CA -0.057 54.756 54.840 -0.045 0.000 0.816 202 L CB 0.812 42.830 42.059 -0.069 0.000 1.197 202 L HN 0.571 nan 8.230 nan 0.000 0.427 203 D N 2.405 122.794 120.400 -0.019 0.000 2.329 203 D HA 0.107 4.747 4.640 -0.000 0.000 0.232 203 D C 0.566 176.850 176.300 -0.026 0.000 1.088 203 D CA -0.130 53.861 54.000 -0.015 0.000 0.835 203 D CB 1.655 42.459 40.800 0.008 0.000 1.078 203 D HN 0.585 nan 8.370 nan 0.000 0.495 204 S N 1.584 117.261 115.700 -0.038 0.000 2.634 204 S HA -0.025 4.445 4.470 -0.000 0.000 0.221 204 S C 1.550 176.133 174.600 -0.029 0.000 0.952 204 S CA -0.197 57.981 58.200 -0.036 0.000 0.930 204 S CB 0.345 63.518 63.200 -0.046 0.000 0.780 204 S HN 0.395 nan 8.310 nan 0.000 0.498 205 T N 3.165 117.706 114.554 -0.021 0.000 2.653 205 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 205 T C 1.801 176.486 174.700 -0.026 0.000 1.035 205 T CA 2.294 64.385 62.100 -0.016 0.000 1.154 205 T CB -0.738 68.127 68.868 -0.005 0.000 0.862 205 T HN 0.837 nan 8.240 nan 0.000 0.441 206 T N -0.514 114.025 114.554 -0.025 0.000 3.174 206 T HA 0.531 4.881 4.350 -0.000 0.000 0.269 206 T C 0.231 174.913 174.700 -0.030 0.000 1.017 206 T CA -0.452 61.631 62.100 -0.030 0.000 0.899 206 T CB -0.452 68.402 68.868 -0.024 0.000 1.077 206 T HN 0.179 nan 8.240 nan 0.000 0.552 207 L N 1.401 122.606 121.223 -0.030 0.000 2.332 207 L HA 0.751 5.091 4.340 -0.000 0.000 0.269 207 L C 0.616 177.468 176.870 -0.030 0.000 1.016 207 L CA -1.271 53.552 54.840 -0.027 0.000 0.809 207 L CB 1.727 43.770 42.059 -0.026 0.000 1.280 207 L HN 0.200 nan 8.230 nan 0.000 0.447 208 S N -0.479 115.205 115.700 -0.027 0.000 2.690 208 S HA 0.480 4.949 4.470 -0.000 0.000 0.285 208 S C 0.935 175.521 174.600 -0.025 0.000 1.135 208 S CA -0.740 57.444 58.200 -0.027 0.000 1.020 208 S CB 1.079 64.265 63.200 -0.024 0.000 1.159 208 S HN 0.522 nan 8.310 nan 0.000 0.534 209 I N 0.523 121.079 120.570 -0.023 0.000 2.394 209 I HA -0.092 4.077 4.170 -0.000 0.000 0.251 209 I C 2.730 178.834 176.117 -0.021 0.000 1.136 209 I CA 1.433 62.720 61.300 -0.022 0.000 1.425 209 I CB -0.347 37.642 38.000 -0.018 0.000 1.079 209 I HN 0.733 nan 8.210 nan 0.000 0.425 210 E N 0.892 121.081 120.200 -0.019 0.000 2.072 210 E HA -0.208 4.142 4.350 -0.000 0.000 0.190 210 E C 2.167 178.756 176.600 -0.018 0.000 0.982 210 E CA 1.343 57.732 56.400 -0.018 0.000 0.803 210 E CB -0.055 29.636 29.700 -0.016 0.000 0.755 210 E HN 0.385 nan 8.360 nan 0.000 0.453 211 Q N -0.224 119.565 119.800 -0.018 0.000 2.077 211 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 211 Q C 2.278 178.267 176.000 -0.018 0.000 0.989 211 Q CA 1.893 57.685 55.803 -0.017 0.000 0.853 211 Q CB -0.202 28.525 28.738 -0.019 0.000 0.907 211 Q HN 0.245 nan 8.270 nan 0.000 0.418 212 V N 1.295 121.195 119.914 -0.022 0.000 2.223 212 V HA -0.276 3.844 4.120 -0.000 0.000 0.244 212 V C 2.297 178.378 176.094 -0.022 0.000 1.045 212 V CA 1.673 63.958 62.300 -0.025 0.000 1.000 212 V CB -0.594 31.210 31.823 -0.031 0.000 0.635 212 V HN 0.340 nan 8.190 nan 0.000 0.445 213 I N -0.186 120.370 120.570 -0.023 0.000 2.143 213 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 213 I C 2.721 178.825 176.117 -0.021 0.000 1.068 213 I CA 2.035 63.320 61.300 -0.025 0.000 1.326 213 I CB -0.401 37.584 38.000 -0.025 0.000 1.028 213 I HN 0.474 nan 8.210 nan 0.000 0.412 214 E N 1.335 121.525 120.200 -0.017 0.000 2.017 214 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 214 E C 2.197 178.797 176.600 0.000 0.000 0.997 214 E CA 1.527 57.920 56.400 -0.012 0.000 0.804 214 E CB 0.022 29.715 29.700 -0.010 0.000 0.757 214 E HN 0.440 nan 8.360 nan 0.000 0.448 215 K N 0.235 120.638 120.400 0.004 0.000 2.074 215 K HA -0.168 4.151 4.320 -0.000 0.000 0.209 215 K C 2.189 178.820 176.600 0.051 0.000 1.048 215 K CA 1.381 57.681 56.287 0.023 0.000 0.926 215 K CB -0.222 32.281 32.500 0.004 0.000 0.713 215 K HN 0.116 nan 8.250 nan 0.000 0.444 216 A N 1.244 124.081 122.820 0.029 0.000 1.877 216 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 216 A C 2.080 179.691 177.584 0.046 0.000 1.186 216 A CA 1.316 53.382 52.037 0.049 0.000 0.620 216 A CB -0.625 18.380 19.000 0.008 0.000 0.822 216 A HN 0.191 nan 8.150 nan 0.000 0.443 217 L N -0.836 120.385 121.223 -0.003 0.000 2.465 217 L HA -0.125 4.215 4.340 -0.000 0.000 0.224 217 L C 2.707 179.563 176.870 -0.023 0.000 1.145 217 L CA 0.953 55.769 54.840 -0.040 0.000 0.834 217 L CB -0.216 41.806 42.059 -0.061 0.000 0.944 217 L HN 0.581 nan 8.230 nan 0.000 0.451 218 Q N -0.665 119.145 119.800 0.017 0.000 2.089 218 Q HA -0.213 4.127 4.340 -0.000 0.000 0.195 218 Q C 2.051 178.081 176.000 0.050 0.000 0.963 218 Q CA 1.275 57.094 55.803 0.026 0.000 0.834 218 Q CB -0.042 28.720 28.738 0.039 0.000 0.906 218 Q HN 0.525 nan 8.270 nan 0.000 0.452 219 Y N -0.039 120.246 120.300 -0.025 0.000 2.571 219 Y HA 0.056 4.606 4.550 -0.000 0.000 0.294 219 Y C 1.541 177.430 175.900 -0.019 0.000 1.141 219 Y CA 0.903 58.994 58.100 -0.015 0.000 1.308 219 Y CB 0.030 38.486 38.460 -0.007 0.000 1.002 219 Y HN 0.179 nan 8.280 nan 0.000 0.551 220 A N 0.658 123.426 122.820 -0.086 0.000 1.887 220 A HA 0.029 4.349 4.320 -0.000 0.000 0.212 220 A C 2.125 179.611 177.584 -0.165 0.000 1.198 220 A CA 0.652 52.597 52.037 -0.154 0.000 0.628 220 A CB -0.312 18.639 19.000 -0.083 0.000 0.847 220 A HN 0.423 nan 8.150 nan 0.000 0.449 221 R N 0.428 120.855 120.500 -0.121 0.000 2.357 221 R HA -0.086 4.254 4.340 -0.000 0.000 0.202 221 R C 1.231 177.476 176.300 -0.093 0.000 1.047 221 R CA 1.151 57.192 56.100 -0.098 0.000 1.034 221 R CB -0.149 30.105 30.300 -0.076 0.000 0.875 221 R HN 0.848 nan 8.270 nan 0.000 0.473 222 Q N 0.196 119.916 119.800 -0.133 0.000 2.204 222 Q HA 0.222 4.562 4.340 -0.000 0.000 0.209 222 Q C 0.047 175.951 176.000 -0.160 0.000 0.861 222 Q CA -0.023 55.705 55.803 -0.124 0.000 0.971 222 Q CB 0.539 29.207 28.738 -0.115 0.000 1.095 222 Q HN -0.012 nan 8.270 nan 0.000 0.486 223 K N 0.000 120.303 120.400 -0.162 0.000 2.780 223 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 223 K CA 0.000 56.202 56.287 -0.142 0.000 0.838 223 K CB 0.000 32.355 32.500 -0.241 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543