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 2q0g_1_B DATA FIRST_RESID 3 DATA SEQUENCE PSPAVVGRSL VNSFKQFVSK XXXXXXVDAT YRLVLDCVAA VDPLMRLYTF DATA SEQUENCE GSTVVYGVHE KGSDVDFVVL NKTDVEDGKG GDAATQVAKG LQADILAKLA DATA SEQUENCE RVIRQKHLSW NVEEVRRTRV PVVRVKGGGA VDFDITAYRR NGVRNSALLR DATA SEQUENCE AYFEQNPPCR WLSMSIKRWS KQTGLNASVI GGSITSYGFN LMVVYYLLQR DATA SEQUENCE NHLQFVPPST IDVSRVEPLP PHLPLEEPAD EGLELGTQVL DFLHFFLHEF DATA SEQUENCE DSDKQVISLN RPGITTKEEL DWTKSAEDFA RMNGEKVHYQ WCIEDPYELN DATA SEQUENCE LNVGRNVTPL KRDFLRRHLE KARDTALLTI 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.297 177.300 -0.005 0.000 1.155 3 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 3 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 4 S N 1.435 117.132 115.700 -0.005 0.000 2.560 4 S HA 0.123 4.593 4.470 -0.000 0.000 0.276 4 S C -1.145 173.451 174.600 -0.006 0.000 1.350 4 S CA -0.244 57.953 58.200 -0.004 0.000 1.024 4 S CB 0.326 63.523 63.200 -0.006 0.000 0.864 4 S HN 0.062 nan 8.310 nan 0.000 0.536 5 P HA -0.146 nan 4.420 nan 0.000 0.217 5 P C 1.514 178.807 177.300 -0.012 0.000 1.148 5 P CA 2.104 65.202 63.100 -0.003 0.000 0.834 5 P CB -0.260 31.442 31.700 0.004 0.000 0.783 6 A N -0.934 121.877 122.820 -0.015 0.000 1.872 6 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 6 A C 2.330 179.898 177.584 -0.026 0.000 1.187 6 A CA 1.554 53.578 52.037 -0.022 0.000 0.614 6 A CB -1.540 17.448 19.000 -0.019 0.000 0.826 6 A HN 0.011 nan 8.150 nan 0.000 0.442 7 V N -0.158 119.743 119.914 -0.021 0.000 2.332 7 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 7 V C 2.583 178.660 176.094 -0.029 0.000 1.055 7 V CA 2.092 64.378 62.300 -0.023 0.000 1.038 7 V CB -0.854 30.958 31.823 -0.018 0.000 0.651 7 V HN 0.363 nan 8.190 nan 0.000 0.450 8 V N 0.772 120.669 119.914 -0.028 0.000 2.287 8 V HA -0.211 3.908 4.120 -0.000 0.000 0.248 8 V C 2.593 178.663 176.094 -0.041 0.000 1.053 8 V CA 2.363 64.642 62.300 -0.036 0.000 1.027 8 V CB -1.345 30.459 31.823 -0.033 0.000 0.646 8 V HN 0.620 nan 8.190 nan 0.000 0.447 9 G N -0.771 108.005 108.800 -0.040 0.000 2.404 9 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.215 9 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.215 9 G C 1.698 176.562 174.900 -0.060 0.000 1.174 9 G CA 0.509 45.578 45.100 -0.052 0.000 0.780 9 G HN 0.372 nan 8.290 nan 0.000 0.537 10 R N 0.385 120.854 120.500 -0.052 0.000 2.115 10 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 10 R C 2.902 179.175 176.300 -0.045 0.000 1.133 10 R CA 1.799 57.869 56.100 -0.050 0.000 0.935 10 R CB -0.899 29.378 30.300 -0.039 0.000 0.853 10 R HN 0.422 nan 8.270 nan 0.000 0.433 11 S N 0.651 116.326 115.700 -0.042 0.000 2.400 11 S HA -0.110 4.360 4.470 -0.000 0.000 0.232 11 S C 1.993 176.561 174.600 -0.052 0.000 1.025 11 S CA 1.072 59.246 58.200 -0.044 0.000 0.993 11 S CB -0.111 63.064 63.200 -0.043 0.000 0.808 11 S HN 0.252 nan 8.310 nan 0.000 0.478 12 L N 0.753 121.949 121.223 -0.044 0.000 2.156 12 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 12 L C 2.362 179.262 176.870 0.049 0.000 1.095 12 L CA 0.675 55.502 54.840 -0.021 0.000 0.770 12 L CB -0.280 41.784 42.059 0.008 0.000 0.914 12 L HN 0.236 nan 8.230 nan 0.000 0.439 13 V N -0.360 119.554 119.914 0.000 0.000 2.548 13 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 13 V C 2.108 178.227 176.094 0.041 0.000 1.055 13 V CA 1.311 63.607 62.300 -0.006 0.000 1.065 13 V CB -0.712 31.029 31.823 -0.138 0.000 0.681 13 V HN 0.472 nan 8.190 nan 0.000 0.462 14 N N 1.359 120.058 118.700 -0.002 0.000 2.120 14 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 14 N C 2.153 177.654 175.510 -0.014 0.000 1.024 14 N CA 1.942 54.990 53.050 -0.004 0.000 0.852 14 N CB -0.547 37.926 38.487 -0.023 0.000 1.003 14 N HN 0.651 nan 8.380 nan 0.000 0.424 15 S N -0.373 115.273 115.700 -0.089 0.000 2.469 15 S HA -0.045 4.425 4.470 -0.000 0.000 0.238 15 S C 1.498 175.947 174.600 -0.251 0.000 0.998 15 S CA 0.691 58.765 58.200 -0.211 0.000 0.957 15 S CB -0.645 62.342 63.200 -0.355 0.000 0.764 15 S HN 0.306 nan 8.310 nan 0.000 0.514 16 F N 0.983 120.962 119.950 0.049 0.000 2.664 16 F HA 0.400 4.927 4.527 -0.000 0.000 0.303 16 F C 2.084 177.993 175.800 0.181 0.000 1.092 16 F CA -0.566 57.518 58.000 0.141 0.000 1.305 16 F CB 0.306 39.428 39.000 0.202 0.000 1.054 16 F HN 0.004 nan 8.300 nan 0.000 0.565 17 K N 0.441 120.979 120.400 0.231 0.000 2.097 17 K HA -0.200 4.120 4.320 -0.000 0.000 0.205 17 K C 2.020 178.717 176.600 0.162 0.000 1.050 17 K CA 1.054 57.439 56.287 0.163 0.000 0.938 17 K CB -0.235 32.314 32.500 0.082 0.000 0.718 17 K HN 0.296 nan 8.250 nan 0.000 0.442 18 Q N 0.152 120.048 119.800 0.161 0.000 2.167 18 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 18 Q C 1.853 177.961 176.000 0.180 0.000 0.970 18 Q CA 1.185 57.068 55.803 0.133 0.000 0.855 18 Q CB -0.324 28.476 28.738 0.102 0.000 0.911 18 Q HN 0.244 nan 8.270 nan 0.000 0.438 19 F N -0.296 119.742 119.950 0.147 0.000 2.039 19 F HA -0.141 4.385 4.527 -0.000 0.000 0.294 19 F C 1.716 177.580 175.800 0.106 0.000 1.130 19 F CA 1.721 59.815 58.000 0.157 0.000 1.189 19 F CB -0.157 39.034 39.000 0.319 0.000 0.983 19 F HN -0.014 nan 8.300 nan 0.000 0.471 20 V N -0.524 119.527 119.914 0.228 0.000 3.026 20 V HA -0.200 3.920 4.120 -0.000 0.000 0.265 20 V C 1.987 178.081 176.094 0.000 0.000 1.121 20 V CA 1.578 63.936 62.300 0.097 0.000 1.142 20 V CB -1.195 30.776 31.823 0.246 0.000 0.730 20 V HN 0.336 nan 8.190 nan 0.000 0.503 21 S N -0.910 114.790 115.700 0.000 0.000 2.461 21 S HA 0.057 4.526 4.470 -0.000 0.000 0.228 21 S C 0.923 175.490 174.600 -0.056 0.000 1.005 21 S CA 0.766 58.959 58.200 -0.011 0.000 0.942 21 S CB 0.040 63.247 63.200 0.012 0.000 0.776 21 S HN 0.654 nan 8.310 nan 0.000 0.514 30 D N 1.976 122.428 120.400 0.086 0.000 2.149 30 D HA 0.115 4.754 4.640 -0.000 0.000 0.201 30 D C 2.149 178.522 176.300 0.121 0.000 0.972 30 D CA 1.656 55.703 54.000 0.078 0.000 0.835 30 D CB -0.115 40.691 40.800 0.010 0.000 0.966 30 D HN 0.519 nan 8.370 nan 0.000 0.476 31 A N 0.281 123.162 122.820 0.102 0.000 1.892 31 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 31 A C 2.272 179.922 177.584 0.110 0.000 1.188 31 A CA 2.382 54.481 52.037 0.102 0.000 0.631 31 A CB -1.183 17.878 19.000 0.101 0.000 0.822 31 A HN 0.276 nan 8.150 nan 0.000 0.447 32 T N -1.733 112.897 114.554 0.127 0.000 2.746 32 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 32 T C 1.791 176.437 174.700 -0.089 0.000 1.039 32 T CA 1.544 63.696 62.100 0.086 0.000 1.142 32 T CB -0.540 68.439 68.868 0.185 0.000 0.866 32 T HN 0.553 nan 8.240 nan 0.000 0.444 33 Y N 3.462 123.692 120.300 -0.117 0.000 2.070 33 Y HA -0.260 4.289 4.550 -0.000 0.000 0.280 33 Y C 2.768 178.479 175.900 -0.314 0.000 1.148 33 Y CA 1.909 59.825 58.100 -0.308 0.000 1.125 33 Y CB -0.138 38.275 38.460 -0.079 0.000 0.975 33 Y HN 0.032 nan 8.280 nan 0.000 0.492 34 R N 0.664 121.208 120.500 0.072 0.000 2.148 34 R HA -0.123 4.217 4.340 -0.000 0.000 0.223 34 R C 2.035 178.272 176.300 -0.104 0.000 1.088 34 R CA 1.581 57.677 56.100 -0.007 0.000 0.985 34 R CB -1.234 29.120 30.300 0.090 0.000 0.880 34 R HN 0.496 nan 8.270 nan 0.000 0.451 35 L N 1.290 122.465 121.223 -0.080 0.000 2.042 35 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 35 L C 2.548 179.337 176.870 -0.135 0.000 1.076 35 L CA 1.258 56.075 54.840 -0.037 0.000 0.749 35 L CB -0.243 41.855 42.059 0.064 0.000 0.893 35 L HN 0.001 nan 8.230 nan 0.000 0.432 36 V N -0.620 119.077 119.914 -0.361 0.000 2.453 36 V HA -0.251 3.868 4.120 -0.000 0.000 0.247 36 V C 2.293 178.146 176.094 -0.402 0.000 1.048 36 V CA 1.175 63.194 62.300 -0.468 0.000 1.049 36 V CB -0.426 30.812 31.823 -0.976 0.000 0.672 36 V HN 0.319 nan 8.190 nan 0.000 0.457 37 L N 0.758 121.688 121.223 -0.487 0.000 2.079 37 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 37 L C 2.037 178.797 176.870 -0.183 0.000 1.081 37 L CA 2.065 56.687 54.840 -0.364 0.000 0.752 37 L CB -0.902 40.933 42.059 -0.373 0.000 0.896 37 L HN 0.272 nan 8.230 nan 0.000 0.433 38 D N -1.019 119.301 120.400 -0.134 0.000 2.158 38 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 38 D C 2.224 178.488 176.300 -0.059 0.000 0.995 38 D CA 1.707 55.666 54.000 -0.069 0.000 0.846 38 D CB -0.397 40.383 40.800 -0.034 0.000 0.941 38 D HN 0.462 nan 8.370 nan 0.000 0.456 39 C N -0.301 118.961 119.300 -0.064 0.000 2.495 39 C HA 0.056 4.516 4.460 -0.000 0.000 0.275 39 C C 2.707 177.671 174.990 -0.043 0.000 1.392 39 C CA -0.123 58.875 59.018 -0.033 0.000 1.766 39 C CB -0.449 27.294 27.740 0.005 0.000 1.933 39 C HN 0.166 nan 8.230 nan 0.000 0.519 40 V N 1.224 121.091 119.914 -0.079 0.000 2.719 40 V HA -0.078 4.042 4.120 -0.000 0.000 0.252 40 V C 2.648 178.715 176.094 -0.045 0.000 1.065 40 V CA 1.762 64.021 62.300 -0.068 0.000 1.086 40 V CB -1.098 30.660 31.823 -0.108 0.000 0.700 40 V HN 0.543 nan 8.190 nan 0.000 0.467 41 A N 0.612 123.402 122.820 -0.049 0.000 1.908 41 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 41 A C 2.286 179.857 177.584 -0.021 0.000 1.181 41 A CA 1.975 53.993 52.037 -0.032 0.000 0.627 41 A CB -0.635 18.345 19.000 -0.034 0.000 0.818 41 A HN 0.590 nan 8.150 nan 0.000 0.445 42 A N -1.169 121.638 122.820 -0.022 0.000 2.235 42 A HA 0.329 4.649 4.320 -0.000 0.000 0.208 42 A C 1.665 179.245 177.584 -0.007 0.000 1.172 42 A CA 1.383 53.411 52.037 -0.016 0.000 0.786 42 A CB -0.242 18.747 19.000 -0.019 0.000 0.804 42 A HN 0.405 nan 8.150 nan 0.000 0.479 43 V N -1.589 118.323 119.914 -0.005 0.000 3.054 43 V HA 0.197 4.317 4.120 -0.000 0.000 0.227 43 V C 0.073 176.175 176.094 0.012 0.000 1.252 43 V CA 0.484 62.787 62.300 0.005 0.000 1.279 43 V CB 0.182 32.008 31.823 0.006 0.000 1.118 43 V HN 0.416 nan 8.190 nan 0.000 0.504 44 D N -0.100 120.307 120.400 0.012 0.000 2.479 44 D HA 0.316 4.955 4.640 -0.000 0.000 0.246 44 D C -2.322 173.986 176.300 0.013 0.000 1.336 44 D CA -1.334 52.679 54.000 0.022 0.000 0.967 44 D CB 2.754 43.580 40.800 0.042 0.000 1.275 44 D HN 0.019 nan 8.370 nan 0.000 0.577 45 P HA -0.013 nan 4.420 nan 0.000 0.219 45 P C 1.631 178.938 177.300 0.011 0.000 1.150 45 P CA 0.373 63.476 63.100 0.005 0.000 0.814 45 P CB 0.630 32.333 31.700 0.005 0.000 0.787 46 L N -2.091 119.145 121.223 0.021 0.000 2.201 46 L HA 0.006 4.346 4.340 -0.000 0.000 0.212 46 L C 1.609 178.503 176.870 0.040 0.000 1.105 46 L CA 0.877 55.734 54.840 0.029 0.000 0.775 46 L CB -0.838 41.240 42.059 0.032 0.000 0.913 46 L HN 0.053 nan 8.230 nan 0.000 0.440 47 M N 0.357 119.982 119.600 0.041 0.000 2.238 47 M HA 0.128 4.608 4.480 -0.000 0.000 0.350 47 M C 0.049 176.376 176.300 0.045 0.000 1.321 47 M CA 0.476 55.810 55.300 0.056 0.000 1.097 47 M CB 0.323 32.955 32.600 0.053 0.000 1.713 47 M HN 0.052 nan 8.290 nan 0.000 0.455 48 R N 3.317 123.868 120.500 0.085 0.000 2.596 48 R HA 0.713 5.053 4.340 -0.000 0.000 0.267 48 R C -1.359 175.015 176.300 0.124 0.000 1.026 48 R CA -0.975 55.188 56.100 0.104 0.000 1.087 48 R CB 1.133 31.542 30.300 0.181 0.000 1.132 48 R HN 0.576 nan 8.270 nan 0.000 0.531 49 L N 1.346 122.622 121.223 0.088 0.000 2.381 49 L HA 0.461 4.801 4.340 -0.000 0.000 0.268 49 L C -1.712 175.279 176.870 0.202 0.000 0.997 49 L CA -0.540 54.351 54.840 0.084 0.000 0.818 49 L CB 1.593 43.498 42.059 -0.256 0.000 1.310 49 L HN 0.447 nan 8.230 nan 0.000 0.416 50 Y N 1.580 122.021 120.300 0.234 0.000 2.406 50 Y HA 0.524 5.074 4.550 -0.000 0.000 0.340 50 Y C 0.112 176.281 175.900 0.448 0.000 0.975 50 Y CA -0.713 57.572 58.100 0.308 0.000 1.056 50 Y CB 2.315 40.882 38.460 0.178 0.000 1.210 50 Y HN 0.547 nan 8.280 nan 0.000 0.448 51 T N 5.076 119.939 114.554 0.516 0.000 2.907 51 T HA 0.501 4.850 4.350 -0.000 0.000 0.298 51 T C -0.531 174.397 174.700 0.380 0.000 1.017 51 T CA -0.130 62.169 62.100 0.331 0.000 1.118 51 T CB 0.240 69.221 68.868 0.188 0.000 0.948 51 T HN 0.499 nan 8.240 nan 0.000 0.531 52 F N -1.148 118.783 119.950 -0.031 0.000 3.413 52 F HA 0.831 5.358 4.527 -0.000 0.000 0.328 52 F C 0.494 176.241 175.800 -0.088 0.000 1.209 52 F CA -0.511 57.468 58.000 -0.036 0.000 0.930 52 F CB 0.361 39.350 39.000 -0.018 0.000 1.559 52 F HN 1.008 nan 8.300 nan 0.000 0.523 53 G N 0.677 109.463 108.800 -0.024 0.000 2.642 53 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.231 53 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.231 53 G C 0.682 175.526 174.900 -0.094 0.000 1.338 53 G CA 0.990 46.008 45.100 -0.136 0.000 0.883 53 G HN 2.054 nan 8.290 nan 0.000 0.570 54 S N -1.212 114.420 115.700 -0.113 0.000 2.442 54 S HA -0.113 4.356 4.470 -0.000 0.000 0.236 54 S C 2.320 176.873 174.600 -0.079 0.000 1.007 54 S CA 2.682 60.777 58.200 -0.175 0.000 0.965 54 S CB -0.847 62.341 63.200 -0.020 0.000 0.773 54 S HN 1.858 nan 8.310 nan 0.000 0.504 55 T N 0.795 115.323 114.554 -0.043 0.000 2.857 55 T HA 0.054 4.404 4.350 -0.000 0.000 0.266 55 T C 1.815 176.515 174.700 -0.000 0.000 1.048 55 T CA 1.097 63.189 62.100 -0.013 0.000 1.139 55 T CB -0.723 68.056 68.868 -0.149 0.000 0.874 55 T HN 0.293 nan 8.240 nan 0.000 0.455 56 V N 1.298 121.204 119.914 -0.013 0.000 2.302 56 V HA -0.103 4.017 4.120 -0.000 0.000 0.243 56 V C 2.837 178.947 176.094 0.027 0.000 1.036 56 V CA 0.961 63.281 62.300 0.032 0.000 1.020 56 V CB -0.717 31.154 31.823 0.079 0.000 0.657 56 V HN 0.310 nan 8.190 nan 0.000 0.453 57 V N -0.479 119.417 119.914 -0.029 0.000 2.231 57 V HA -0.325 3.795 4.120 -0.000 0.000 0.250 57 V C 2.260 178.314 176.094 -0.067 0.000 1.058 57 V CA 2.487 64.746 62.300 -0.068 0.000 1.022 57 V CB -0.828 30.849 31.823 -0.244 0.000 0.640 57 V HN 0.548 nan 8.190 nan 0.000 0.445 58 Y N 0.380 120.677 120.300 -0.004 0.000 2.365 58 Y HA 0.338 4.888 4.550 -0.000 0.000 0.293 58 Y C 2.122 177.974 175.900 -0.081 0.000 1.119 58 Y CA 0.415 58.450 58.100 -0.108 0.000 1.203 58 Y CB -0.807 37.556 38.460 -0.162 0.000 1.026 58 Y HN 0.383 nan 8.280 nan 0.000 0.549 59 G N 0.322 109.184 108.800 0.104 0.000 2.147 59 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.244 59 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.244 59 G C -0.149 174.774 174.900 0.038 0.000 1.005 59 G CA 0.283 45.405 45.100 0.036 0.000 0.713 59 G HN 0.601 nan 8.290 nan 0.000 0.515 60 V N -4.012 115.980 119.914 0.131 0.000 3.159 60 V HA 0.931 5.050 4.120 -0.000 0.000 0.308 60 V C -0.509 175.744 176.094 0.264 0.000 1.190 60 V CA -0.854 61.550 62.300 0.174 0.000 1.037 60 V CB 2.436 34.316 31.823 0.095 0.000 1.060 60 V HN 0.940 nan 8.190 nan 0.000 0.437 61 H N 1.390 120.508 119.070 0.080 0.000 3.155 61 H HA 0.298 4.853 4.556 -0.000 0.000 0.328 61 H C -1.042 174.270 175.328 -0.028 0.000 1.059 61 H CA -0.059 56.021 56.048 0.055 0.000 1.378 61 H CB 2.253 32.044 29.762 0.048 0.000 1.998 61 H HN 1.128 nan 8.280 nan 0.000 0.480 62 E N 4.589 124.546 120.200 -0.404 0.000 2.390 62 E HA 0.072 4.422 4.350 -0.000 0.000 0.261 62 E C -0.331 175.830 176.600 -0.732 0.000 1.076 62 E CA -0.759 55.367 56.400 -0.456 0.000 0.905 62 E CB 0.989 30.521 29.700 -0.281 0.000 0.984 62 E HN 0.396 nan 8.360 nan 0.000 0.427 63 K N 2.248 122.432 120.400 -0.359 0.000 3.277 63 K HA 0.087 4.407 4.320 -0.000 0.000 0.291 63 K C 0.520 177.039 176.600 -0.136 0.000 0.994 63 K CA 0.570 56.735 56.287 -0.203 0.000 1.147 63 K CB 0.147 32.607 32.500 -0.067 0.000 1.185 63 K HN 0.737 nan 8.250 nan 0.000 0.422 64 G N 0.019 108.687 108.800 -0.220 0.000 2.327 64 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.193 64 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.193 64 G C 0.325 175.224 174.900 -0.001 0.000 1.535 64 G CA 0.021 45.078 45.100 -0.072 0.000 0.598 64 G HN 0.362 nan 8.290 nan 0.000 1.134 65 S N 1.081 116.786 115.700 0.008 0.000 2.624 65 S HA 0.433 4.902 4.470 -0.000 0.000 0.263 65 S C -0.075 174.653 174.600 0.214 0.000 1.287 65 S CA 0.310 58.574 58.200 0.106 0.000 0.990 65 S CB 1.269 64.539 63.200 0.116 0.000 0.950 65 S HN 0.444 nan 8.310 nan 0.000 0.561 66 D N 0.129 120.586 120.400 0.094 0.000 2.345 66 D HA 0.421 5.061 4.640 -0.000 0.000 0.247 66 D C -0.444 175.813 176.300 -0.072 0.000 1.108 66 D CA -0.694 53.318 54.000 0.020 0.000 0.894 66 D CB 0.787 41.564 40.800 -0.039 0.000 1.203 66 D HN 0.350 nan 8.370 nan 0.000 0.430 67 V N 1.902 121.708 119.914 -0.180 0.000 2.630 67 V HA 0.388 4.508 4.120 -0.000 0.000 0.305 67 V C -0.353 175.352 176.094 -0.648 0.000 1.046 67 V CA -0.849 61.175 62.300 -0.459 0.000 0.934 67 V CB 1.666 33.158 31.823 -0.552 0.000 1.003 67 V HN 0.632 nan 8.190 nan 0.000 0.451 68 D N 2.603 122.488 120.400 -0.858 0.000 2.256 68 D HA 0.698 5.338 4.640 -0.000 0.000 0.246 68 D C -1.084 174.640 176.300 -0.960 0.000 1.042 68 D CA -0.079 53.360 54.000 -0.935 0.000 0.841 68 D CB 1.768 41.785 40.800 -1.305 0.000 1.223 68 D HN 0.362 nan 8.370 nan 0.000 0.470 69 F N 0.822 120.711 119.950 -0.102 0.000 2.563 69 F HA 0.636 5.163 4.527 -0.000 0.000 0.316 69 F C -0.390 175.587 175.800 0.295 0.000 1.076 69 F CA -1.245 56.815 58.000 0.101 0.000 0.921 69 F CB 1.879 40.850 39.000 -0.048 0.000 1.209 69 F HN 0.071 nan 8.300 nan 0.000 0.462 70 V N 2.973 123.201 119.914 0.523 0.000 2.876 70 V HA 0.664 4.783 4.120 -0.000 0.000 0.312 70 V C -1.632 174.578 176.094 0.194 0.000 1.085 70 V CA -0.790 61.696 62.300 0.309 0.000 0.945 70 V CB 2.564 34.493 31.823 0.178 0.000 1.017 70 V HN 0.534 nan 8.190 nan 0.000 0.428 71 V N 7.222 127.170 119.914 0.056 0.000 2.417 71 V HA 0.643 4.763 4.120 -0.000 0.000 0.291 71 V C -0.646 175.444 176.094 -0.007 0.000 1.024 71 V CA -0.295 62.007 62.300 0.003 0.000 0.861 71 V CB 1.459 33.227 31.823 -0.091 0.000 0.985 71 V HN 0.756 nan 8.190 nan 0.000 0.436 72 L N 5.492 126.778 121.223 0.103 0.000 2.408 72 L HA 0.542 4.881 4.340 -0.000 0.000 0.268 72 L C -0.019 176.961 176.870 0.184 0.000 0.986 72 L CA -0.582 54.352 54.840 0.156 0.000 0.820 72 L CB 2.422 44.527 42.059 0.077 0.000 1.303 72 L HN 0.564 nan 8.230 nan 0.000 0.411 73 N N 1.154 119.985 118.700 0.219 0.000 2.371 73 N HA 0.029 4.768 4.740 -0.000 0.000 0.243 73 N C 0.734 176.299 175.510 0.091 0.000 1.287 73 N CA -0.114 53.019 53.050 0.138 0.000 0.911 73 N CB 0.820 39.357 38.487 0.084 0.000 1.142 73 N HN 0.514 nan 8.380 nan 0.000 0.451 74 K N -0.028 120.415 120.400 0.071 0.000 2.209 74 K HA -0.158 4.161 4.320 -0.000 0.000 0.204 74 K C 1.790 178.411 176.600 0.035 0.000 1.048 74 K CA 1.413 57.735 56.287 0.059 0.000 0.940 74 K CB -0.089 32.439 32.500 0.047 0.000 0.729 74 K HN 0.736 nan 8.250 nan 0.000 0.451 75 T N -0.891 113.675 114.554 0.019 0.000 2.942 75 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 75 T C 1.244 175.936 174.700 -0.013 0.000 1.062 75 T CA 1.170 63.269 62.100 -0.002 0.000 1.139 75 T CB -0.147 68.711 68.868 -0.016 0.000 0.883 75 T HN 0.134 nan 8.240 nan 0.000 0.468 76 D N 1.313 121.707 120.400 -0.010 0.000 2.144 76 D HA -0.041 4.599 4.640 -0.000 0.000 0.199 76 D C 2.293 178.562 176.300 -0.051 0.000 0.984 76 D CA 0.924 54.908 54.000 -0.026 0.000 0.834 76 D CB -0.442 40.361 40.800 0.005 0.000 0.955 76 D HN 0.380 nan 8.370 nan 0.000 0.465 77 V N 1.060 120.953 119.914 -0.035 0.000 2.427 77 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 77 V C 2.219 178.298 176.094 -0.025 0.000 1.051 77 V CA 1.543 63.815 62.300 -0.046 0.000 1.048 77 V CB -0.527 31.315 31.823 0.030 0.000 0.666 77 V HN 0.138 nan 8.190 nan 0.000 0.456 78 E N -0.197 119.998 120.200 -0.009 0.000 2.150 78 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 78 E C 1.096 177.686 176.600 -0.017 0.000 0.985 78 E CA 1.004 57.401 56.400 -0.006 0.000 0.814 78 E CB -0.026 29.674 29.700 -0.000 0.000 0.752 78 E HN 0.423 nan 8.360 nan 0.000 0.466 79 D N -0.268 120.115 120.400 -0.028 0.000 3.057 79 D HA 0.067 4.707 4.640 -0.000 0.000 0.246 79 D C 0.924 177.195 176.300 -0.050 0.000 1.238 79 D CA -0.105 53.875 54.000 -0.033 0.000 0.949 79 D CB 0.048 40.828 40.800 -0.033 0.000 1.086 79 D HN 0.133 nan 8.370 nan 0.000 0.487 80 G N 0.410 109.179 108.800 -0.052 0.000 2.650 80 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.214 80 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.214 80 G C 1.267 176.114 174.900 -0.089 0.000 1.136 80 G CA 0.142 45.194 45.100 -0.080 0.000 0.789 80 G HN 0.253 nan 8.290 nan 0.000 0.536 81 K N 0.193 120.559 120.400 -0.057 0.000 2.414 81 K HA 0.198 4.518 4.320 -0.000 0.000 0.204 81 K C 0.881 177.465 176.600 -0.027 0.000 1.026 81 K CA -0.249 56.013 56.287 -0.041 0.000 1.108 81 K CB 1.216 33.713 32.500 -0.004 0.000 0.855 81 K HN 0.181 nan 8.250 nan 0.000 0.517 82 G N 0.291 109.066 108.800 -0.041 0.000 2.367 82 G HA2 0.435 4.395 3.960 -0.000 0.000 0.314 82 G HA3 0.435 4.395 3.960 -0.000 0.000 0.314 82 G C 0.198 175.080 174.900 -0.030 0.000 1.130 82 G CA -0.476 44.610 45.100 -0.023 0.000 0.864 82 G HN 0.127 nan 8.290 nan 0.000 0.486 83 G N 0.454 109.254 108.800 0.000 0.000 2.699 83 G HA2 0.383 4.343 3.960 -0.000 0.000 0.246 83 G HA3 0.383 4.343 3.960 -0.000 0.000 0.246 83 G C -0.609 174.287 174.900 -0.006 0.000 1.219 83 G CA -0.350 44.756 45.100 0.010 0.000 0.866 83 G HN 0.495 nan 8.290 nan 0.000 0.572 84 D N -0.169 120.232 120.400 0.002 0.000 2.163 84 D HA 0.503 5.142 4.640 -0.000 0.000 0.248 84 D C 0.521 176.832 176.300 0.019 0.000 1.035 84 D CA 0.017 54.018 54.000 0.002 0.000 0.872 84 D CB 1.670 42.467 40.800 -0.006 0.000 1.183 84 D HN 0.529 nan 8.370 nan 0.000 0.445 85 A N 1.039 123.870 122.820 0.019 0.000 2.440 85 A HA 0.475 4.795 4.320 -0.000 0.000 0.251 85 A C 0.823 178.426 177.584 0.031 0.000 1.089 85 A CA 0.071 52.121 52.037 0.023 0.000 0.779 85 A CB 0.496 19.506 19.000 0.017 0.000 1.022 85 A HN 0.604 nan 8.150 nan 0.000 0.492 86 A N 1.944 124.784 122.820 0.033 0.000 2.303 86 A HA 0.347 4.666 4.320 -0.000 0.000 0.217 86 A C 1.308 178.911 177.584 0.032 0.000 1.205 86 A CA 0.876 52.934 52.037 0.036 0.000 0.875 86 A CB -0.795 18.230 19.000 0.041 0.000 0.910 86 A HN 1.176 nan 8.150 nan 0.000 0.501 87 T N -2.738 111.833 114.554 0.028 0.000 2.795 87 T HA 0.107 4.456 4.350 -0.000 0.000 0.314 87 T C 0.864 175.580 174.700 0.026 0.000 1.069 87 T CA -0.078 62.037 62.100 0.025 0.000 1.071 87 T CB 0.634 69.513 68.868 0.020 0.000 0.988 87 T HN 0.201 nan 8.240 nan 0.000 0.543 88 Q N 0.372 120.186 119.800 0.024 0.000 2.083 88 Q HA -0.043 4.297 4.340 -0.000 0.000 0.198 88 Q C 2.493 178.509 176.000 0.026 0.000 0.969 88 Q CA 1.287 57.105 55.803 0.024 0.000 0.838 88 Q CB -1.067 27.683 28.738 0.021 0.000 0.900 88 Q HN 0.686 nan 8.270 nan 0.000 0.436 89 V N 1.002 120.930 119.914 0.022 0.000 2.252 89 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 89 V C 1.926 178.038 176.094 0.029 0.000 1.056 89 V CA 2.499 64.812 62.300 0.021 0.000 1.022 89 V CB -0.709 31.122 31.823 0.013 0.000 0.641 89 V HN 0.342 nan 8.190 nan 0.000 0.445 90 A N -1.382 121.455 122.820 0.029 0.000 2.167 90 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 90 A C 2.191 179.815 177.584 0.066 0.000 1.151 90 A CA 1.346 53.407 52.037 0.041 0.000 0.735 90 A CB -0.449 18.567 19.000 0.026 0.000 0.802 90 A HN 0.636 nan 8.150 nan 0.000 0.467 91 K N -0.791 119.641 120.400 0.054 0.000 2.379 91 K HA 0.093 4.413 4.320 -0.000 0.000 0.194 91 K C 1.760 178.394 176.600 0.055 0.000 1.031 91 K CA 0.622 56.942 56.287 0.056 0.000 1.037 91 K CB -0.062 32.463 32.500 0.042 0.000 0.824 91 K HN 0.396 nan 8.250 nan 0.000 0.516 92 G N 0.631 109.463 108.800 0.054 0.000 2.411 92 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.213 92 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.213 92 G C 1.278 176.219 174.900 0.070 0.000 1.166 92 G CA 0.137 45.268 45.100 0.051 0.000 0.802 92 G HN 0.137 nan 8.290 nan 0.000 0.533 93 L N 0.202 121.480 121.223 0.091 0.000 2.265 93 L HA -0.058 4.282 4.340 -0.000 0.000 0.215 93 L C 2.930 179.917 176.870 0.195 0.000 1.117 93 L CA 0.800 55.725 54.840 0.141 0.000 0.782 93 L CB -0.402 41.741 42.059 0.140 0.000 0.914 93 L HN 0.244 nan 8.230 nan 0.000 0.441 94 Q N 0.167 120.061 119.800 0.157 0.000 2.137 94 Q HA -0.073 4.267 4.340 -0.000 0.000 0.198 94 Q C 2.505 178.531 176.000 0.043 0.000 0.960 94 Q CA 1.307 57.164 55.803 0.091 0.000 0.847 94 Q CB -0.152 28.634 28.738 0.080 0.000 0.915 94 Q HN 0.569 nan 8.270 nan 0.000 0.448 95 A N 2.007 124.858 122.820 0.052 0.000 2.067 95 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 95 A C 0.696 178.303 177.584 0.039 0.000 1.158 95 A CA 1.470 53.531 52.037 0.039 0.000 0.661 95 A CB -0.174 18.848 19.000 0.037 0.000 0.801 95 A HN 0.472 nan 8.150 nan 0.000 0.452 96 D N -2.104 118.327 120.400 0.052 0.000 2.892 96 D HA 0.300 4.940 4.640 -0.000 0.000 0.291 96 D C 0.401 176.738 176.300 0.061 0.000 1.341 96 D CA -0.319 53.712 54.000 0.051 0.000 0.844 96 D CB 0.400 41.228 40.800 0.048 0.000 1.093 96 D HN 0.165 nan 8.370 nan 0.000 0.480 97 I N -0.326 120.270 120.570 0.043 0.000 4.530 97 I HA 0.182 4.352 4.170 -0.000 0.000 0.318 97 I C 1.382 177.494 176.117 -0.009 0.000 1.257 97 I CA 0.116 61.427 61.300 0.019 0.000 1.301 97 I CB 0.320 38.313 38.000 -0.012 0.000 1.297 97 I HN 0.133 nan 8.210 nan 0.000 0.451 98 L N 0.980 122.195 121.223 -0.014 0.000 2.217 98 L HA -0.023 4.317 4.340 -0.000 0.000 0.211 98 L C 2.689 179.574 176.870 0.025 0.000 1.107 98 L CA 1.052 55.895 54.840 0.005 0.000 0.783 98 L CB -0.543 41.522 42.059 0.009 0.000 0.919 98 L HN 0.159 nan 8.230 nan 0.000 0.442 99 A N 0.611 123.446 122.820 0.025 0.000 1.883 99 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 99 A C 2.280 179.881 177.584 0.029 0.000 1.186 99 A CA 1.933 53.987 52.037 0.029 0.000 0.624 99 A CB -0.279 18.738 19.000 0.028 0.000 0.822 99 A HN 0.251 nan 8.150 nan 0.000 0.444 100 K N -0.805 119.611 120.400 0.027 0.000 2.062 100 K HA 0.057 4.377 4.320 -0.000 0.000 0.205 100 K C 1.782 178.399 176.600 0.029 0.000 1.051 100 K CA 0.883 57.185 56.287 0.026 0.000 0.941 100 K CB -0.448 32.066 32.500 0.023 0.000 0.719 100 K HN 0.331 nan 8.250 nan 0.000 0.440 101 L N 0.889 122.129 121.223 0.029 0.000 2.083 101 L HA -0.073 4.266 4.340 -0.000 0.000 0.209 101 L C 1.968 178.879 176.870 0.068 0.000 1.083 101 L CA 1.810 56.673 54.840 0.038 0.000 0.752 101 L CB -0.887 41.189 42.059 0.028 0.000 0.899 101 L HN 0.195 nan 8.230 nan 0.000 0.433 102 A N -0.506 122.354 122.820 0.068 0.000 1.929 102 A HA -0.203 4.116 4.320 -0.000 0.000 0.216 102 A C 2.419 180.047 177.584 0.073 0.000 1.176 102 A CA 1.441 53.528 52.037 0.083 0.000 0.628 102 A CB -0.520 18.519 19.000 0.065 0.000 0.816 102 A HN 0.475 nan 8.150 nan 0.000 0.444 103 R N 0.027 120.557 120.500 0.050 0.000 2.080 103 R HA -0.114 4.226 4.340 -0.000 0.000 0.236 103 R C 1.741 178.061 176.300 0.034 0.000 1.137 103 R CA 2.310 58.432 56.100 0.038 0.000 0.943 103 R CB -1.083 29.233 30.300 0.026 0.000 0.846 103 R HN 0.199 nan 8.270 nan 0.000 0.431 104 V N 0.867 120.800 119.914 0.033 0.000 2.392 104 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 104 V C 2.327 178.441 176.094 0.033 0.000 1.059 104 V CA 2.063 64.376 62.300 0.021 0.000 1.051 104 V CB -0.454 31.379 31.823 0.016 0.000 0.658 104 V HN 0.362 nan 8.190 nan 0.000 0.455 105 I N -0.769 119.848 120.570 0.078 0.000 2.394 105 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 105 I C 2.719 178.894 176.117 0.098 0.000 1.136 105 I CA 1.271 62.648 61.300 0.128 0.000 1.425 105 I CB -0.324 37.824 38.000 0.248 0.000 1.079 105 I HN 0.219 nan 8.210 nan 0.000 0.425 106 R N 0.329 120.878 120.500 0.082 0.000 2.062 106 R HA -0.147 4.192 4.340 -0.000 0.000 0.231 106 R C 2.332 178.636 176.300 0.007 0.000 1.136 106 R CA 1.362 57.501 56.100 0.064 0.000 0.948 106 R CB -0.294 30.041 30.300 0.058 0.000 0.845 106 R HN 0.408 nan 8.270 nan 0.000 0.430 107 Q N 0.569 120.363 119.800 -0.011 0.000 1.967 107 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 107 Q C 2.133 178.076 176.000 -0.096 0.000 0.985 107 Q CA 1.786 57.564 55.803 -0.041 0.000 0.839 107 Q CB -0.128 28.590 28.738 -0.034 0.000 0.906 107 Q HN 0.162 nan 8.270 nan 0.000 0.423 108 K N 0.143 120.469 120.400 -0.123 0.000 1.987 108 K HA -0.148 4.171 4.320 -0.000 0.000 0.216 108 K C 0.284 176.623 176.600 -0.436 0.000 1.051 108 K CA 1.237 57.370 56.287 -0.255 0.000 0.942 108 K CB -0.036 32.327 32.500 -0.229 0.000 0.722 108 K HN 0.239 nan 8.250 nan 0.000 0.444 109 H N 0.979 119.837 119.070 -0.354 0.000 2.690 109 H HA 0.079 4.634 4.556 -0.000 0.000 0.289 109 H C 0.558 175.703 175.328 -0.304 0.000 1.089 109 H CA -0.097 55.605 56.048 -0.577 0.000 1.299 109 H CB 1.324 30.241 29.762 -1.408 0.000 1.405 109 H HN 0.251 nan 8.280 nan 0.000 0.463 110 L N 2.584 123.734 121.223 -0.121 0.000 2.307 110 L HA -0.089 4.250 4.340 -0.000 0.000 0.211 110 L C 1.749 178.658 176.870 0.065 0.000 1.099 110 L CA 0.662 55.491 54.840 -0.020 0.000 0.816 110 L CB 0.236 42.273 42.059 -0.036 0.000 0.952 110 L HN 0.439 nan 8.230 nan 0.000 0.455 111 S N -2.154 113.613 115.700 0.112 0.000 2.634 111 S HA 0.042 4.512 4.470 -0.000 0.000 0.221 111 S C -0.235 174.592 174.600 0.378 0.000 0.952 111 S CA -0.625 57.698 58.200 0.204 0.000 0.930 111 S CB -0.318 62.999 63.200 0.194 0.000 0.780 111 S HN 0.187 nan 8.310 nan 0.000 0.498 112 W N 3.434 124.765 121.300 0.052 0.000 2.331 112 W HA 0.497 5.157 4.660 -0.000 0.000 0.306 112 W C 0.266 176.781 176.519 -0.006 0.000 1.162 112 W CA -2.220 55.137 57.345 0.021 0.000 1.232 112 W CB 0.046 29.526 29.460 0.034 0.000 1.235 112 W HN 0.087 nan 8.180 nan 0.000 0.479 113 N N 3.029 121.798 118.700 0.114 0.000 2.431 113 N HA 0.177 4.917 4.740 -0.000 0.000 0.265 113 N C -1.386 174.121 175.510 -0.005 0.000 1.184 113 N CA 0.319 53.388 53.050 0.030 0.000 0.943 113 N CB 0.631 39.100 38.487 -0.029 0.000 1.080 113 N HN 0.158 nan 8.380 nan 0.000 0.477 114 V N 3.699 123.628 119.914 0.026 0.000 2.524 114 V HA 0.386 4.505 4.120 -0.000 0.000 0.297 114 V C -0.291 175.805 176.094 0.003 0.000 1.035 114 V CA -0.775 61.529 62.300 0.006 0.000 0.867 114 V CB 1.552 33.423 31.823 0.080 0.000 1.004 114 V HN 0.638 nan 8.190 nan 0.000 0.426 115 E N 3.202 123.388 120.200 -0.022 0.000 2.331 115 E HA 0.437 4.787 4.350 -0.000 0.000 0.275 115 E C -1.136 175.458 176.600 -0.010 0.000 0.895 115 E CA -0.653 55.742 56.400 -0.008 0.000 0.753 115 E CB 2.256 31.951 29.700 -0.009 0.000 1.216 115 E HN 0.828 nan 8.360 nan 0.000 0.434 116 E N 2.234 122.437 120.200 0.004 0.000 2.249 116 E HA 0.329 4.679 4.350 -0.000 0.000 0.280 116 E C -0.553 176.052 176.600 0.008 0.000 1.016 116 E CA -0.689 55.717 56.400 0.010 0.000 0.830 116 E CB 1.740 31.452 29.700 0.020 0.000 1.081 116 E HN 0.079 nan 8.360 nan 0.000 0.395 117 V N 3.736 123.655 119.914 0.010 0.000 2.394 117 V HA 0.298 4.418 4.120 -0.000 0.000 0.282 117 V C 1.017 177.121 176.094 0.017 0.000 1.031 117 V CA -0.618 61.688 62.300 0.010 0.000 0.881 117 V CB 0.911 32.740 31.823 0.009 0.000 0.982 117 V HN 0.702 nan 8.190 nan 0.000 0.451 118 R N 2.593 123.103 120.500 0.016 0.000 2.487 118 R HA 0.273 4.613 4.340 -0.000 0.000 0.272 118 R C 1.590 177.901 176.300 0.019 0.000 0.928 118 R CA -0.351 55.761 56.100 0.020 0.000 1.077 118 R CB 0.513 30.825 30.300 0.020 0.000 1.265 118 R HN 0.494 nan 8.270 nan 0.000 0.537 119 R N 1.199 121.708 120.500 0.015 0.000 2.276 119 R HA 0.015 4.355 4.340 -0.000 0.000 0.203 119 R C 0.746 177.055 176.300 0.015 0.000 1.017 119 R CA 0.855 56.963 56.100 0.013 0.000 1.010 119 R CB 0.075 30.381 30.300 0.009 0.000 0.900 119 R HN 0.184 nan 8.270 nan 0.000 0.469 120 T N -2.220 112.345 114.554 0.019 0.000 2.847 120 T HA 0.179 4.528 4.350 -0.000 0.000 0.279 120 T C 1.121 175.837 174.700 0.026 0.000 0.984 120 T CA -0.795 61.318 62.100 0.021 0.000 0.988 120 T CB 2.065 70.948 68.868 0.024 0.000 1.040 120 T HN 0.016 nan 8.240 nan 0.000 0.528 121 R N -0.162 120.354 120.500 0.028 0.000 2.127 121 R HA 0.002 4.341 4.340 -0.000 0.000 0.238 121 R C -0.122 176.201 176.300 0.037 0.000 1.134 121 R CA 0.944 57.063 56.100 0.032 0.000 0.975 121 R CB -0.198 30.122 30.300 0.034 0.000 0.865 121 R HN 0.535 nan 8.270 nan 0.000 0.447 122 V N 3.194 123.132 119.914 0.039 0.000 2.289 122 V HA 0.291 4.411 4.120 -0.000 0.000 0.272 122 V C -2.332 173.788 176.094 0.043 0.000 1.026 122 V CA -1.924 60.402 62.300 0.044 0.000 0.807 122 V CB 1.343 33.196 31.823 0.050 0.000 1.044 122 V HN 0.140 nan 8.190 nan 0.000 0.443 123 P HA 0.074 nan 4.420 nan 0.000 0.263 123 P C -0.566 176.759 177.300 0.042 0.000 1.175 123 P CA 0.684 63.806 63.100 0.037 0.000 0.761 123 P CB 0.867 32.589 31.700 0.036 0.000 0.794 124 V N 4.264 124.202 119.914 0.039 0.000 3.012 124 V HA 0.402 4.522 4.120 -0.000 0.000 0.307 124 V C -1.224 174.891 176.094 0.035 0.000 1.166 124 V CA -0.828 61.501 62.300 0.048 0.000 0.974 124 V CB 2.757 34.610 31.823 0.050 0.000 1.040 124 V HN 0.095 nan 8.190 nan 0.000 0.428 125 V N 6.637 126.579 119.914 0.047 0.000 2.370 125 V HA 0.590 4.709 4.120 -0.000 0.000 0.283 125 V C 0.165 176.251 176.094 -0.015 0.000 1.023 125 V CA -0.631 61.685 62.300 0.027 0.000 0.857 125 V CB 1.523 33.380 31.823 0.058 0.000 0.985 125 V HN 0.820 nan 8.190 nan 0.000 0.443 126 R N 3.475 123.937 120.500 -0.063 0.000 2.254 126 R HA 0.686 5.026 4.340 -0.000 0.000 0.318 126 R C -1.217 174.939 176.300 -0.240 0.000 1.031 126 R CA -0.443 55.575 56.100 -0.136 0.000 0.905 126 R CB 1.864 32.104 30.300 -0.099 0.000 1.050 126 R HN 0.496 nan 8.270 nan 0.000 0.456 127 V N 3.895 123.530 119.914 -0.465 0.000 2.588 127 V HA 0.370 4.489 4.120 -0.000 0.000 0.304 127 V C -0.539 175.158 176.094 -0.662 0.000 1.042 127 V CA -0.873 61.033 62.300 -0.656 0.000 0.877 127 V CB 2.134 33.230 31.823 -1.211 0.000 0.996 127 V HN 0.689 nan 8.190 nan 0.000 0.425 128 K N 2.736 122.847 120.400 -0.482 0.000 2.471 128 K HA 0.615 4.935 4.320 -0.000 0.000 0.252 128 K C 0.669 176.984 176.600 -0.474 0.000 0.938 128 K CA -0.421 55.613 56.287 -0.422 0.000 0.796 128 K CB 2.574 34.931 32.500 -0.238 0.000 1.161 128 K HN 0.741 nan 8.250 nan 0.000 0.425 129 G N 1.747 110.163 108.800 -0.640 0.000 2.682 129 G HA2 0.155 4.115 3.960 -0.000 0.000 0.221 129 G HA3 0.155 4.115 3.960 -0.000 0.000 0.221 129 G C 0.610 175.417 174.900 -0.154 0.000 1.386 129 G CA 0.769 45.419 45.100 -0.749 0.000 0.909 129 G HN 0.626 nan 8.290 nan 0.000 0.558 130 G N -0.501 108.253 108.800 -0.077 0.000 3.110 130 G HA2 0.412 4.372 3.960 -0.000 0.000 0.207 130 G HA3 0.412 4.372 3.960 -0.000 0.000 0.207 130 G C 0.795 175.680 174.900 -0.024 0.000 1.841 130 G CA 0.408 45.514 45.100 0.010 0.000 0.751 130 G HN 0.756 nan 8.290 nan 0.000 0.771 131 G N 0.438 109.235 108.800 -0.006 0.000 2.843 131 G HA2 0.506 4.466 3.960 -0.000 0.000 0.275 131 G HA3 0.506 4.466 3.960 -0.000 0.000 0.275 131 G C 0.956 175.837 174.900 -0.033 0.000 0.709 131 G CA 1.048 46.140 45.100 -0.015 0.000 2.089 131 G HN 1.766 nan 8.290 nan 0.000 0.571 132 A N 0.781 123.565 122.820 -0.060 0.000 2.687 132 A HA -0.175 4.144 4.320 -0.000 0.000 0.299 132 A C 0.821 178.362 177.584 -0.073 0.000 1.497 132 A CA 0.636 52.629 52.037 -0.074 0.000 0.751 132 A CB -1.757 17.216 19.000 -0.045 0.000 1.048 132 A HN 1.153 nan 8.150 nan 0.000 0.464 133 V N 1.285 121.124 119.914 -0.125 0.000 2.266 133 V HA 0.107 4.227 4.120 -0.000 0.000 0.240 133 V C 0.514 176.509 176.094 -0.164 0.000 1.225 133 V CA 0.787 63.019 62.300 -0.113 0.000 1.237 133 V CB -0.325 31.396 31.823 -0.171 0.000 1.343 133 V HN 0.576 nan 8.190 nan 0.000 0.496 134 D N 4.217 124.588 120.400 -0.048 0.000 2.225 134 D HA 0.652 5.291 4.640 -0.000 0.000 0.248 134 D C -0.493 175.835 176.300 0.047 0.000 1.096 134 D CA 0.053 53.996 54.000 -0.095 0.000 0.863 134 D CB 0.947 41.716 40.800 -0.052 0.000 1.156 134 D HN 0.455 nan 8.370 nan 0.000 0.450 135 F N -0.486 119.394 119.950 -0.116 0.000 2.665 135 F HA 0.509 5.036 4.527 -0.000 0.000 0.308 135 F C -1.621 174.141 175.800 -0.063 0.000 1.112 135 F CA -1.234 56.710 58.000 -0.093 0.000 0.972 135 F CB 1.058 40.097 39.000 0.066 0.000 1.295 135 F HN 0.012 nan 8.300 nan 0.000 0.440 136 D N 2.928 123.397 120.400 0.115 0.000 2.185 136 D HA 0.643 5.282 4.640 -0.000 0.000 0.247 136 D C -1.107 175.341 176.300 0.246 0.000 1.027 136 D CA -0.222 53.829 54.000 0.084 0.000 0.861 136 D CB 2.613 43.401 40.800 -0.019 0.000 1.202 136 D HN 0.846 nan 8.370 nan 0.000 0.453 137 I N 1.108 121.828 120.570 0.251 0.000 2.533 137 I HA 0.461 4.631 4.170 -0.000 0.000 0.290 137 I C -0.650 175.566 176.117 0.165 0.000 1.056 137 I CA -0.060 61.401 61.300 0.268 0.000 1.057 137 I CB 1.681 39.878 38.000 0.328 0.000 1.240 137 I HN 0.334 nan 8.210 nan 0.000 0.423 138 T N 4.906 119.561 114.554 0.168 0.000 2.718 138 T HA 0.928 5.277 4.350 -0.000 0.000 0.267 138 T C -1.368 173.343 174.700 0.019 0.000 0.957 138 T CA -0.330 61.826 62.100 0.095 0.000 1.025 138 T CB 1.639 70.577 68.868 0.117 0.000 1.355 138 T HN 0.789 nan 8.240 nan 0.000 0.572 139 A N 0.253 123.039 122.820 -0.057 0.000 2.517 139 A HA 0.637 4.957 4.320 -0.000 0.000 0.297 139 A C -1.223 176.263 177.584 -0.164 0.000 1.050 139 A CA -0.503 51.385 52.037 -0.249 0.000 0.694 139 A CB 0.402 19.108 19.000 -0.491 0.000 1.277 139 A HN 1.086 nan 8.150 nan 0.000 0.400 140 Y N -0.887 119.412 120.300 -0.001 0.000 4.729 140 Y HA -0.198 4.352 4.550 -0.000 0.000 0.239 140 Y C 0.584 176.449 175.900 -0.058 0.000 1.043 140 Y CA 1.211 59.295 58.100 -0.026 0.000 2.045 140 Y CB -1.976 36.477 38.460 -0.012 0.000 1.599 140 Y HN 0.768 nan 8.280 nan 0.000 0.655 141 R N 0.092 120.606 120.500 0.023 0.000 2.514 141 R HA 0.573 4.913 4.340 -0.000 0.000 0.301 141 R C 0.867 177.061 176.300 -0.177 0.000 0.962 141 R CA -0.815 55.248 56.100 -0.062 0.000 0.882 141 R CB 1.459 31.717 30.300 -0.070 0.000 1.143 141 R HN 0.192 nan 8.270 nan 0.000 0.452 142 R N 0.825 121.205 120.500 -0.199 0.000 2.195 142 R HA 0.057 4.396 4.340 -0.000 0.000 0.197 142 R C 1.289 177.372 176.300 -0.362 0.000 0.990 142 R CA 0.111 56.037 56.100 -0.289 0.000 1.048 142 R CB 0.169 30.323 30.300 -0.244 0.000 0.997 142 R HN 0.492 nan 8.270 nan 0.000 0.502 143 N N 0.880 119.401 118.700 -0.299 0.000 2.037 143 N HA -0.173 4.567 4.740 -0.000 0.000 0.196 143 N C 1.814 177.117 175.510 -0.346 0.000 1.034 143 N CA 1.943 54.810 53.050 -0.304 0.000 0.861 143 N CB -0.855 37.563 38.487 -0.115 0.000 1.039 143 N HN 0.297 nan 8.380 nan 0.000 0.427 144 G N 0.766 109.315 108.800 -0.418 0.000 2.476 144 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 144 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 144 G C 1.682 176.214 174.900 -0.613 0.000 1.164 144 G CA 1.629 46.396 45.100 -0.556 0.000 0.768 144 G HN 0.380 nan 8.290 nan 0.000 0.560 145 V N -0.962 118.493 119.914 -0.764 0.000 2.667 145 V HA 0.120 4.240 4.120 -0.000 0.000 0.252 145 V C 2.442 178.407 176.094 -0.215 0.000 1.065 145 V CA 2.201 64.272 62.300 -0.382 0.000 1.083 145 V CB -0.436 31.206 31.823 -0.300 0.000 0.692 145 V HN 0.316 nan 8.190 nan 0.000 0.468 146 R N 1.703 122.007 120.500 -0.327 0.000 2.161 146 R HA -0.012 4.328 4.340 -0.000 0.000 0.213 146 R C 2.055 178.237 176.300 -0.196 0.000 1.055 146 R CA 1.391 57.275 56.100 -0.360 0.000 0.996 146 R CB -0.223 29.679 30.300 -0.664 0.000 0.901 146 R HN 0.876 nan 8.270 nan 0.000 0.456 147 N N -1.413 117.259 118.700 -0.046 0.000 2.424 147 N HA 0.002 4.742 4.740 -0.000 0.000 0.178 147 N C 1.025 176.664 175.510 0.215 0.000 1.060 147 N CA 0.761 53.977 53.050 0.277 0.000 0.901 147 N CB 0.172 38.893 38.487 0.390 0.000 0.979 147 N HN -0.109 nan 8.380 nan 0.000 0.451 148 S N 0.153 115.925 115.700 0.120 0.000 2.371 148 S HA 0.101 4.570 4.470 -0.000 0.000 0.224 148 S C 2.061 176.739 174.600 0.130 0.000 1.029 148 S CA 0.801 59.088 58.200 0.146 0.000 0.978 148 S CB -0.543 62.762 63.200 0.174 0.000 0.833 148 S HN 0.612 nan 8.310 nan 0.000 0.466 149 A N 1.507 124.384 122.820 0.094 0.000 1.940 149 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 149 A C 2.089 179.719 177.584 0.076 0.000 1.176 149 A CA 1.365 53.446 52.037 0.073 0.000 0.631 149 A CB -0.718 18.304 19.000 0.037 0.000 0.814 149 A HN 0.411 nan 8.150 nan 0.000 0.446 150 L N -0.418 120.878 121.223 0.121 0.000 2.017 150 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 150 L C 2.267 179.215 176.870 0.131 0.000 1.073 150 L CA 1.841 56.749 54.840 0.113 0.000 0.745 150 L CB -0.543 41.655 42.059 0.232 0.000 0.894 150 L HN 0.404 nan 8.230 nan 0.000 0.432 151 L N -1.240 120.115 121.223 0.220 0.000 2.179 151 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 151 L C 2.664 179.683 176.870 0.248 0.000 1.096 151 L CA 0.817 55.804 54.840 0.244 0.000 0.779 151 L CB -0.462 41.764 42.059 0.277 0.000 0.922 151 L HN 0.274 nan 8.230 nan 0.000 0.443 152 R N 0.813 121.440 120.500 0.210 0.000 2.122 152 R HA -0.265 4.074 4.340 -0.000 0.000 0.236 152 R C 2.356 178.736 176.300 0.133 0.000 1.129 152 R CA 2.067 58.277 56.100 0.183 0.000 0.925 152 R CB -0.428 29.940 30.300 0.113 0.000 0.850 152 R HN 0.321 nan 8.270 nan 0.000 0.431 153 A N -0.232 122.610 122.820 0.036 0.000 1.917 153 A HA -0.231 4.088 4.320 -0.000 0.000 0.219 153 A C 2.139 179.682 177.584 -0.067 0.000 1.182 153 A CA 1.687 53.690 52.037 -0.057 0.000 0.633 153 A CB -1.021 17.877 19.000 -0.171 0.000 0.819 153 A HN 0.620 nan 8.150 nan 0.000 0.448 154 Y N -1.977 118.268 120.300 -0.091 0.000 2.145 154 Y HA -0.194 4.355 4.550 -0.000 0.000 0.286 154 Y C 1.967 177.756 175.900 -0.185 0.000 1.145 154 Y CA 1.427 59.404 58.100 -0.205 0.000 1.148 154 Y CB -0.231 38.004 38.460 -0.375 0.000 0.981 154 Y HN 0.347 nan 8.280 nan 0.000 0.507 155 F N -0.168 119.909 119.950 0.211 0.000 2.802 155 F HA -0.043 4.484 4.527 -0.000 0.000 0.300 155 F C 1.766 177.621 175.800 0.092 0.000 1.168 155 F CA 0.706 58.791 58.000 0.142 0.000 1.433 155 F CB -0.284 38.798 39.000 0.137 0.000 1.115 155 F HN 0.134 nan 8.300 nan 0.000 0.582 156 E N -0.606 119.716 120.200 0.204 0.000 2.340 156 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 156 E C 1.882 178.535 176.600 0.087 0.000 0.996 156 E CA 0.144 56.616 56.400 0.120 0.000 0.869 156 E CB 0.003 29.748 29.700 0.075 0.000 0.835 156 E HN 0.519 nan 8.360 nan 0.000 0.493 157 Q N 0.473 120.324 119.800 0.084 0.000 2.079 157 Q HA -0.068 4.271 4.340 -0.000 0.000 0.200 157 Q C 0.751 176.807 176.000 0.093 0.000 0.974 157 Q CA 0.862 56.708 55.803 0.071 0.000 0.840 157 Q CB 0.001 28.780 28.738 0.069 0.000 0.898 157 Q HN 0.058 nan 8.270 nan 0.000 0.430 158 N N -0.468 118.312 118.700 0.133 0.000 2.725 158 N HA 0.132 4.872 4.740 -0.000 0.000 0.248 158 N C -2.416 173.206 175.510 0.188 0.000 1.402 158 N CA -1.340 51.796 53.050 0.142 0.000 0.766 158 N CB 1.194 39.768 38.487 0.145 0.000 1.223 158 N HN -0.177 nan 8.380 nan 0.000 0.515 159 P HA -0.154 nan 4.420 nan 0.000 0.216 159 P C -1.645 175.726 177.300 0.119 0.000 1.157 159 P CA 1.362 64.537 63.100 0.126 0.000 0.880 159 P CB -0.479 31.268 31.700 0.079 0.000 0.791 160 P HA -0.055 nan 4.420 nan 0.000 0.229 160 P C 0.485 177.932 177.300 0.245 0.000 1.150 160 P CA 0.986 64.230 63.100 0.239 0.000 0.765 160 P CB -0.764 31.038 31.700 0.171 0.000 0.783 161 C N -1.514 117.915 119.300 0.215 0.000 2.626 161 C HA 0.160 4.620 4.460 -0.000 0.000 0.266 161 C C 2.405 177.497 174.990 0.170 0.000 1.317 161 C CA -0.064 59.118 59.018 0.273 0.000 1.716 161 C CB -1.533 26.441 27.740 0.389 0.000 1.819 161 C HN 0.279 nan 8.230 nan 0.000 0.578 162 R N -0.323 120.108 120.500 -0.116 0.000 2.148 162 R HA -0.119 4.221 4.340 -0.000 0.000 0.227 162 R C 1.714 177.674 176.300 -0.567 0.000 1.103 162 R CA 1.421 57.182 56.100 -0.564 0.000 0.983 162 R CB -0.143 29.769 30.300 -0.647 0.000 0.874 162 R HN 0.645 nan 8.270 nan 0.000 0.451 163 W N 0.174 121.302 121.300 -0.288 0.000 2.436 163 W HA -0.085 4.575 4.660 -0.000 0.000 0.284 163 W C 1.896 178.289 176.519 -0.210 0.000 1.225 163 W CA 0.033 57.177 57.345 -0.334 0.000 1.271 163 W CB -0.231 29.075 29.460 -0.256 0.000 1.114 163 W HN 0.082 nan 8.180 nan 0.000 0.559 164 L N 0.022 121.308 121.223 0.105 0.000 2.056 164 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 164 L C 2.547 179.410 176.870 -0.011 0.000 1.078 164 L CA 2.307 57.179 54.840 0.053 0.000 0.749 164 L CB -1.261 40.870 42.059 0.119 0.000 0.901 164 L HN -0.081 nan 8.230 nan 0.000 0.433 165 S N -0.973 114.730 115.700 0.006 0.000 2.368 165 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 165 S C 1.974 176.556 174.600 -0.031 0.000 1.030 165 S CA 1.642 59.868 58.200 0.042 0.000 0.999 165 S CB -0.222 63.001 63.200 0.038 0.000 0.844 165 S HN 0.531 nan 8.310 nan 0.000 0.459 166 M N 0.593 120.059 119.600 -0.222 0.000 2.200 166 M HA -0.005 4.475 4.480 -0.000 0.000 0.265 166 M C 2.416 178.755 176.300 0.065 0.000 1.066 166 M CA 1.046 56.199 55.300 -0.245 0.000 1.127 166 M CB -0.497 31.695 32.600 -0.681 0.000 1.379 166 M HN 0.255 nan 8.290 nan 0.000 0.420 167 S N 0.972 116.757 115.700 0.141 0.000 2.368 167 S HA -0.063 4.407 4.470 -0.000 0.000 0.225 167 S C 1.838 176.458 174.600 0.033 0.000 1.030 167 S CA 1.027 59.322 58.200 0.158 0.000 0.999 167 S CB -0.191 63.080 63.200 0.119 0.000 0.844 167 S HN 0.314 nan 8.310 nan 0.000 0.459 168 I N 1.749 122.297 120.570 -0.037 0.000 2.439 168 I HA -0.043 4.126 4.170 -0.000 0.000 0.251 168 I C 2.274 178.348 176.117 -0.071 0.000 1.139 168 I CA 1.123 62.399 61.300 -0.040 0.000 1.438 168 I CB -1.060 36.832 38.000 -0.179 0.000 1.085 168 I HN 0.311 nan 8.210 nan 0.000 0.427 169 K N 1.308 121.683 120.400 -0.040 0.000 2.025 169 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 169 K C 2.388 178.947 176.600 -0.068 0.000 1.049 169 K CA 1.088 57.345 56.287 -0.050 0.000 0.933 169 K CB 0.020 32.557 32.500 0.062 0.000 0.714 169 K HN 0.052 nan 8.250 nan 0.000 0.438 170 R N -0.369 120.118 120.500 -0.022 0.000 2.073 170 R HA -0.188 4.151 4.340 -0.000 0.000 0.234 170 R C 2.159 178.432 176.300 -0.046 0.000 1.134 170 R CA 1.966 58.042 56.100 -0.040 0.000 0.952 170 R CB -0.491 29.772 30.300 -0.061 0.000 0.850 170 R HN 0.457 nan 8.270 nan 0.000 0.433 171 W N 1.451 122.624 121.300 -0.211 0.000 2.358 171 W HA -0.181 4.478 4.660 -0.000 0.000 0.303 171 W C 2.233 178.577 176.519 -0.291 0.000 1.208 171 W CA 1.933 59.142 57.345 -0.228 0.000 1.274 171 W CB -0.452 28.878 29.460 -0.216 0.000 1.138 171 W HN 0.173 nan 8.180 nan 0.000 0.515 172 S N 0.032 115.375 115.700 -0.595 0.000 2.419 172 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 172 S C 1.692 175.984 174.600 -0.515 0.000 1.016 172 S CA 1.444 59.111 58.200 -0.889 0.000 0.974 172 S CB -0.468 62.053 63.200 -1.132 0.000 0.786 172 S HN 0.421 nan 8.310 nan 0.000 0.492 173 K N 1.004 121.208 120.400 -0.326 0.000 2.067 173 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 173 K C 2.634 179.108 176.600 -0.210 0.000 1.048 173 K CA 1.019 57.186 56.287 -0.201 0.000 0.954 173 K CB -0.288 32.144 32.500 -0.114 0.000 0.737 173 K HN 0.414 nan 8.250 nan 0.000 0.444 174 Q N 0.240 119.910 119.800 -0.216 0.000 2.133 174 Q HA -0.183 4.157 4.340 -0.000 0.000 0.208 174 Q C 1.993 177.846 176.000 -0.246 0.000 0.991 174 Q CA 2.312 58.007 55.803 -0.181 0.000 0.867 174 Q CB -0.311 28.353 28.738 -0.122 0.000 0.911 174 Q HN 0.471 nan 8.270 nan 0.000 0.417 175 T N -4.357 109.910 114.554 -0.478 0.000 3.088 175 T HA 0.234 4.584 4.350 -0.000 0.000 0.259 175 T C 1.399 175.872 174.700 -0.377 0.000 1.122 175 T CA 0.624 62.356 62.100 -0.614 0.000 1.095 175 T CB 0.529 68.618 68.868 -1.299 0.000 0.930 175 T HN 0.488 nan 8.240 nan 0.000 0.508 176 G N 1.217 109.869 108.800 -0.245 0.000 2.199 176 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.254 176 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.254 176 G C 0.777 175.661 174.900 -0.026 0.000 0.982 176 G CA 0.321 45.377 45.100 -0.074 0.000 0.632 176 G HN 0.532 nan 8.290 nan 0.000 0.529 177 L N 0.513 121.661 121.223 -0.125 0.000 2.131 177 L HA 0.024 4.363 4.340 -0.000 0.000 0.210 177 L C 1.710 178.618 176.870 0.064 0.000 1.092 177 L CA 1.000 55.825 54.840 -0.024 0.000 0.759 177 L CB -0.359 41.596 42.059 -0.172 0.000 0.903 177 L HN 0.398 nan 8.230 nan 0.000 0.435 178 N N 0.548 119.255 118.700 0.011 0.000 2.454 178 N HA -0.018 4.721 4.740 -0.000 0.000 0.254 178 N C 0.830 176.376 175.510 0.060 0.000 1.228 178 N CA 0.643 53.751 53.050 0.097 0.000 0.900 178 N CB 1.616 40.108 38.487 0.008 0.000 1.089 178 N HN 0.097 nan 8.380 nan 0.000 0.449 179 A N 2.468 125.337 122.820 0.082 0.000 2.121 179 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 179 A C 2.070 179.672 177.584 0.029 0.000 1.154 179 A CA 1.550 53.615 52.037 0.047 0.000 0.679 179 A CB -0.516 18.518 19.000 0.056 0.000 0.795 179 A HN 0.798 nan 8.150 nan 0.000 0.458 180 S N -0.899 114.820 115.700 0.032 0.000 2.474 180 S HA 0.079 4.549 4.470 -0.000 0.000 0.235 180 S C 0.601 175.198 174.600 -0.004 0.000 0.997 180 S CA 0.664 58.872 58.200 0.014 0.000 0.949 180 S CB -0.635 62.574 63.200 0.016 0.000 0.766 180 S HN 0.162 nan 8.310 nan 0.000 0.517 181 V N 2.162 122.069 119.914 -0.010 0.000 2.713 181 V HA 0.391 4.511 4.120 -0.000 0.000 0.307 181 V C 0.373 176.452 176.094 -0.024 0.000 1.052 181 V CA -1.226 61.060 62.300 -0.023 0.000 0.967 181 V CB 1.451 33.251 31.823 -0.038 0.000 1.019 181 V HN 0.386 nan 8.190 nan 0.000 0.459 182 I N 3.388 123.941 120.570 -0.029 0.000 2.742 182 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 182 I C 1.431 177.518 176.117 -0.050 0.000 1.186 182 I CA 1.384 62.663 61.300 -0.035 0.000 1.417 182 I CB -0.332 37.648 38.000 -0.033 0.000 1.377 182 I HN 1.014 nan 8.210 nan 0.000 0.556 183 G N 4.253 113.019 108.800 -0.056 0.000 2.176 183 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.253 183 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.253 183 G C 0.465 175.315 174.900 -0.083 0.000 0.979 183 G CA -0.184 44.864 45.100 -0.087 0.000 0.641 183 G HN 1.017 nan 8.290 nan 0.000 0.530 184 G N -0.188 108.586 108.800 -0.042 0.000 2.444 184 G HA2 0.610 4.569 3.960 -0.000 0.000 0.268 184 G HA3 0.610 4.569 3.960 -0.000 0.000 0.268 184 G C 0.953 175.849 174.900 -0.008 0.000 1.203 184 G CA 0.918 46.009 45.100 -0.014 0.000 0.835 184 G HN 1.169 nan 8.290 nan 0.000 0.543 185 S N 0.644 116.345 115.700 0.002 0.000 2.539 185 S HA 0.297 4.767 4.470 -0.000 0.000 0.226 185 S C 0.612 175.201 174.600 -0.019 0.000 1.054 185 S CA -0.081 58.109 58.200 -0.015 0.000 0.910 185 S CB 0.204 63.382 63.200 -0.037 0.000 0.818 185 S HN 0.428 nan 8.310 nan 0.000 0.490 186 I N 3.024 123.584 120.570 -0.017 0.000 2.509 186 I HA 0.382 4.552 4.170 -0.000 0.000 0.293 186 I C 0.177 176.334 176.117 0.066 0.000 1.020 186 I CA -0.831 60.421 61.300 -0.080 0.000 1.088 186 I CB 2.329 40.061 38.000 -0.447 0.000 1.267 186 I HN 0.106 nan 8.210 nan 0.000 0.430 187 T N 0.604 115.211 114.554 0.088 0.000 2.816 187 T HA 0.167 4.516 4.350 -0.000 0.000 0.282 187 T C 1.082 175.959 174.700 0.295 0.000 0.993 187 T CA -0.650 61.561 62.100 0.186 0.000 0.994 187 T CB 1.240 70.226 68.868 0.197 0.000 1.025 187 T HN 0.518 nan 8.240 nan 0.000 0.529 188 S N -0.266 115.611 115.700 0.295 0.000 2.419 188 S HA -0.086 4.384 4.470 -0.000 0.000 0.233 188 S C 1.434 176.239 174.600 0.342 0.000 1.016 188 S CA 0.972 59.365 58.200 0.321 0.000 0.974 188 S CB -0.760 62.569 63.200 0.215 0.000 0.786 188 S HN 0.762 nan 8.310 nan 0.000 0.492 189 Y N 2.230 122.635 120.300 0.176 0.000 2.263 189 Y HA 0.099 4.649 4.550 -0.000 0.000 0.292 189 Y C 2.235 178.226 175.900 0.152 0.000 1.130 189 Y CA 0.935 59.129 58.100 0.157 0.000 1.179 189 Y CB -0.974 37.566 38.460 0.134 0.000 0.998 189 Y HN 0.157 nan 8.280 nan 0.000 0.532 190 G N -0.258 108.513 108.800 -0.048 0.000 2.418 190 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 190 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 190 G C 1.488 176.307 174.900 -0.135 0.000 1.158 190 G CA 0.998 45.980 45.100 -0.196 0.000 0.771 190 G HN 0.426 nan 8.290 nan 0.000 0.545 191 F N 1.312 121.296 119.950 0.056 0.000 2.134 191 F HA -0.034 4.493 4.527 -0.000 0.000 0.299 191 F C 2.646 178.539 175.800 0.155 0.000 1.097 191 F CA 1.217 59.288 58.000 0.119 0.000 1.264 191 F CB -0.308 38.775 39.000 0.139 0.000 1.001 191 F HN 0.043 nan 8.300 nan 0.000 0.479 192 N N 0.490 119.378 118.700 0.313 0.000 2.104 192 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 192 N C 1.977 177.609 175.510 0.204 0.000 1.024 192 N CA 1.204 54.438 53.050 0.305 0.000 0.853 192 N CB -0.561 38.109 38.487 0.305 0.000 1.008 192 N HN 0.258 nan 8.380 nan 0.000 0.424 193 L N 0.058 121.309 121.223 0.047 0.000 2.056 193 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 193 L C 2.370 179.310 176.870 0.117 0.000 1.078 193 L CA 0.863 55.698 54.840 -0.008 0.000 0.749 193 L CB -0.361 41.593 42.059 -0.175 0.000 0.901 193 L HN 0.155 nan 8.230 nan 0.000 0.433 194 M N -0.729 118.956 119.600 0.142 0.000 2.080 194 M HA -0.205 4.274 4.480 -0.000 0.000 0.260 194 M C 2.355 179.035 176.300 0.633 0.000 1.068 194 M CA 1.585 57.047 55.300 0.269 0.000 1.109 194 M CB -0.425 32.168 32.600 -0.012 0.000 1.342 194 M HN 0.047 nan 8.290 nan 0.000 0.405 195 V N -0.309 119.967 119.914 0.603 0.000 2.252 195 V HA -0.262 3.857 4.120 -0.000 0.000 0.249 195 V C 2.289 178.660 176.094 0.461 0.000 1.056 195 V CA 1.908 64.603 62.300 0.658 0.000 1.022 195 V CB -0.702 31.416 31.823 0.490 0.000 0.641 195 V HN 0.298 nan 8.190 nan 0.000 0.445 196 V N -0.971 119.061 119.914 0.197 0.000 2.407 196 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 196 V C 2.206 178.260 176.094 -0.067 0.000 1.055 196 V CA 2.425 64.656 62.300 -0.115 0.000 1.049 196 V CB -0.821 30.730 31.823 -0.453 0.000 0.662 196 V HN 0.702 nan 8.190 nan 0.000 0.455 197 Y N 0.274 120.576 120.300 0.004 0.000 2.224 197 Y HA -0.323 4.227 4.550 -0.000 0.000 0.289 197 Y C 2.428 178.299 175.900 -0.049 0.000 1.146 197 Y CA 2.069 60.178 58.100 0.014 0.000 1.182 197 Y CB -0.505 38.024 38.460 0.115 0.000 0.983 197 Y HN 0.439 nan 8.280 nan 0.000 0.524 198 Y N -0.125 120.112 120.300 -0.105 0.000 2.242 198 Y HA -0.152 4.397 4.550 -0.000 0.000 0.291 198 Y C 1.864 177.497 175.900 -0.446 0.000 1.137 198 Y CA 1.651 59.423 58.100 -0.547 0.000 1.181 198 Y CB -0.649 37.693 38.460 -0.197 0.000 0.989 198 Y HN 0.160 nan 8.280 nan 0.000 0.527 199 L N -0.518 120.382 121.223 -0.539 0.000 2.141 199 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 199 L C 2.203 178.819 176.870 -0.423 0.000 1.094 199 L CA 0.337 54.882 54.840 -0.492 0.000 0.763 199 L CB -0.438 41.563 42.059 -0.096 0.000 0.908 199 L HN 0.307 nan 8.230 nan 0.000 0.437 200 L N -0.502 120.492 121.223 -0.381 0.000 2.017 200 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 200 L C 2.668 179.306 176.870 -0.387 0.000 1.073 200 L CA 1.670 56.336 54.840 -0.290 0.000 0.745 200 L CB -1.280 40.654 42.059 -0.209 0.000 0.894 200 L HN 0.314 nan 8.230 nan 0.000 0.432 201 Q N -0.536 118.917 119.800 -0.580 0.000 2.226 201 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 201 Q C 2.166 177.872 176.000 -0.489 0.000 0.975 201 Q CA 1.019 56.493 55.803 -0.550 0.000 0.866 201 Q CB -0.246 28.055 28.738 -0.728 0.000 0.915 201 Q HN 0.418 nan 8.270 nan 0.000 0.440 202 R N -0.122 119.998 120.500 -0.633 0.000 2.223 202 R HA 0.085 4.425 4.340 -0.000 0.000 0.198 202 R C 0.316 176.255 176.300 -0.601 0.000 0.984 202 R CA 0.346 56.061 56.100 -0.642 0.000 1.018 202 R CB 0.035 29.803 30.300 -0.887 0.000 0.945 202 R HN 0.342 nan 8.270 nan 0.000 0.479 203 N N -1.215 117.206 118.700 -0.465 0.000 3.003 203 N HA -0.132 4.608 4.740 -0.000 0.000 0.237 203 N C 0.399 175.788 175.510 -0.202 0.000 0.969 203 N CA 0.544 53.430 53.050 -0.274 0.000 0.941 203 N CB -1.193 37.173 38.487 -0.201 0.000 1.098 203 N HN 0.268 nan 8.380 nan 0.000 0.563 204 H N -0.227 118.766 119.070 -0.127 0.000 2.521 204 H HA 0.142 4.697 4.556 -0.000 0.000 0.286 204 H C 0.726 176.033 175.328 -0.034 0.000 1.034 204 H CA 0.983 56.988 56.048 -0.072 0.000 1.278 204 H CB 0.279 29.994 29.762 -0.078 0.000 1.386 204 H HN 0.355 nan 8.280 nan 0.000 0.567 205 L N 0.722 121.962 121.223 0.028 0.000 2.350 205 L HA 0.335 4.674 4.340 -0.000 0.000 0.260 205 L C -0.446 176.467 176.870 0.071 0.000 1.015 205 L CA -1.039 53.839 54.840 0.063 0.000 0.821 205 L CB 2.277 44.368 42.059 0.053 0.000 1.370 205 L HN -0.107 nan 8.230 nan 0.000 0.416 206 Q N 1.127 120.997 119.800 0.118 0.000 2.337 206 Q HA 0.403 4.743 4.340 -0.000 0.000 0.266 206 Q C -0.841 175.271 176.000 0.186 0.000 1.023 206 Q CA -0.735 55.142 55.803 0.123 0.000 0.829 206 Q CB 2.565 31.344 28.738 0.069 0.000 1.306 206 Q HN 0.360 nan 8.270 nan 0.000 0.449 207 F N 1.780 121.776 119.950 0.076 0.000 2.602 207 F HA 0.115 4.642 4.527 -0.000 0.000 0.367 207 F C -0.302 175.501 175.800 0.005 0.000 1.126 207 F CA 0.258 58.317 58.000 0.099 0.000 1.321 207 F CB 0.568 39.601 39.000 0.054 0.000 1.094 207 F HN 0.205 nan 8.300 nan 0.000 0.594 208 V N 7.235 126.631 119.914 -0.864 0.000 2.482 208 V HA 0.298 4.418 4.120 -0.000 0.000 0.295 208 V C -2.285 173.329 176.094 -0.800 0.000 1.026 208 V CA -1.815 60.090 62.300 -0.659 0.000 0.856 208 V CB 1.700 33.078 31.823 -0.741 0.000 1.001 208 V HN 0.616 nan 8.190 nan 0.000 0.424 209 P HA 0.242 nan 4.420 nan 0.000 0.271 209 P C -2.190 175.039 177.300 -0.119 0.000 1.216 209 P CA -1.321 61.722 63.100 -0.095 0.000 0.771 209 P CB 0.481 32.236 31.700 0.091 0.000 0.864 210 P HA -0.177 nan 4.420 nan 0.000 0.218 210 P C 1.341 178.711 177.300 0.117 0.000 1.149 210 P CA 1.474 64.537 63.100 -0.061 0.000 0.817 210 P CB -0.210 31.283 31.700 -0.345 0.000 0.785 211 S N -2.443 113.307 115.700 0.084 0.000 2.474 211 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 211 S C 1.890 176.540 174.600 0.082 0.000 0.997 211 S CA 1.453 59.723 58.200 0.116 0.000 0.949 211 S CB -1.779 61.467 63.200 0.077 0.000 0.766 211 S HN 0.075 nan 8.310 nan 0.000 0.517 212 T N 2.391 116.974 114.554 0.049 0.000 2.759 212 T HA 0.090 4.439 4.350 -0.000 0.000 0.269 212 T C 0.690 175.404 174.700 0.024 0.000 1.042 212 T CA 0.766 62.877 62.100 0.019 0.000 1.140 212 T CB -0.395 68.459 68.868 -0.024 0.000 0.864 212 T HN 0.351 nan 8.240 nan 0.000 0.455 213 I N 2.869 123.471 120.570 0.054 0.000 2.436 213 I HA 0.203 4.373 4.170 -0.000 0.000 0.289 213 I C 0.160 176.273 176.117 -0.007 0.000 1.083 213 I CA -0.507 60.812 61.300 0.031 0.000 1.372 213 I CB 0.048 38.091 38.000 0.072 0.000 1.408 213 I HN 0.154 nan 8.210 nan 0.000 0.516 214 D N 6.125 126.513 120.400 -0.020 0.000 2.391 214 D HA 0.188 4.827 4.640 -0.000 0.000 0.245 214 D C 0.838 177.111 176.300 -0.044 0.000 1.069 214 D CA -0.528 53.451 54.000 -0.034 0.000 0.831 214 D CB 2.615 43.407 40.800 -0.013 0.000 1.204 214 D HN 0.212 nan 8.370 nan 0.000 0.503 215 V N 3.123 122.984 119.914 -0.088 0.000 2.720 215 V HA -0.165 3.955 4.120 -0.000 0.000 0.256 215 V C 2.204 178.279 176.094 -0.030 0.000 1.082 215 V CA 1.353 63.583 62.300 -0.117 0.000 1.101 215 V CB -0.274 31.405 31.823 -0.240 0.000 0.693 215 V HN 0.499 nan 8.190 nan 0.000 0.479 216 S N -0.354 115.341 115.700 -0.007 0.000 2.489 216 S HA 0.004 4.474 4.470 -0.000 0.000 0.228 216 S C 1.793 176.426 174.600 0.055 0.000 0.995 216 S CA 0.550 58.771 58.200 0.036 0.000 0.934 216 S CB -0.086 63.124 63.200 0.017 0.000 0.771 216 S HN 0.500 nan 8.310 nan 0.000 0.522 217 R N 0.500 121.024 120.500 0.041 0.000 2.362 217 R HA 0.339 4.678 4.340 -0.000 0.000 0.227 217 R C 0.041 176.374 176.300 0.055 0.000 0.905 217 R CA 0.024 56.148 56.100 0.040 0.000 1.067 217 R CB -0.413 29.899 30.300 0.021 0.000 1.078 217 R HN 0.252 nan 8.270 nan 0.000 0.516 218 V N 2.058 122.027 119.914 0.092 0.000 2.547 218 V HA 0.225 4.345 4.120 -0.000 0.000 0.299 218 V C -0.707 175.485 176.094 0.163 0.000 1.040 218 V CA -0.841 61.529 62.300 0.116 0.000 0.913 218 V CB 2.061 33.954 31.823 0.116 0.000 0.992 218 V HN 0.165 nan 8.190 nan 0.000 0.449 219 E N 6.711 126.962 120.200 0.086 0.000 2.338 219 E HA 0.276 4.626 4.350 -0.000 0.000 0.272 219 E C -2.027 174.545 176.600 -0.047 0.000 1.029 219 E CA -1.466 54.936 56.400 0.004 0.000 0.872 219 E CB 0.490 30.175 29.700 -0.024 0.000 1.015 219 E HN 0.472 nan 8.360 nan 0.000 0.417 220 P HA -0.074 nan 4.420 nan 0.000 0.226 220 P C -0.317 176.892 177.300 -0.153 0.000 1.153 220 P CA 0.738 63.577 63.100 -0.434 0.000 0.777 220 P CB 0.406 31.741 31.700 -0.608 0.000 0.794 221 L N -0.031 121.073 121.223 -0.197 0.000 2.489 221 L HA 0.456 4.796 4.340 -0.000 0.000 0.257 221 L C -2.859 173.950 176.870 -0.102 0.000 1.215 221 L CA -2.389 52.333 54.840 -0.197 0.000 0.915 221 L CB 0.794 42.591 42.059 -0.436 0.000 1.146 221 L HN -0.199 nan 8.230 nan 0.000 0.494 222 P HA 0.339 nan 4.420 nan 0.000 0.272 222 P C -2.337 174.965 177.300 0.004 0.000 1.223 222 P CA -0.737 62.361 63.100 -0.004 0.000 0.784 222 P CB -0.203 31.514 31.700 0.028 0.000 0.923 223 P HA -0.048 nan 4.420 nan 0.000 0.271 223 P C -0.158 177.187 177.300 0.076 0.000 1.238 223 P CA 0.171 63.295 63.100 0.040 0.000 0.794 223 P CB 0.314 32.034 31.700 0.033 0.000 0.959 224 H N 0.667 119.739 119.070 0.003 0.000 2.629 224 H HA 0.287 4.843 4.556 -0.000 0.000 0.357 224 H C -0.910 174.429 175.328 0.018 0.000 1.121 224 H CA -0.185 55.871 56.048 0.012 0.000 1.406 224 H CB 0.348 30.114 29.762 0.007 0.000 1.456 224 H HN 0.208 nan 8.280 nan 0.000 0.579 225 L N 6.922 127.797 121.223 -0.580 0.000 2.427 225 L HA 0.284 4.624 4.340 -0.000 0.000 0.264 225 L C -2.298 174.243 176.870 -0.548 0.000 0.989 225 L CA -1.966 52.632 54.840 -0.403 0.000 0.865 225 L CB 1.871 43.835 42.059 -0.158 0.000 1.209 225 L HN 0.567 nan 8.230 nan 0.000 0.430 226 P HA 0.045 nan 4.420 nan 0.000 0.266 226 P C -0.755 176.493 177.300 -0.086 0.000 1.195 226 P CA 0.023 63.019 63.100 -0.174 0.000 0.768 226 P CB 0.730 32.442 31.700 0.019 0.000 0.838 227 L N 3.487 124.700 121.223 -0.018 0.000 2.301 227 L HA 0.199 4.539 4.340 -0.000 0.000 0.278 227 L C 0.172 177.136 176.870 0.156 0.000 1.022 227 L CA -0.658 54.187 54.840 0.008 0.000 0.854 227 L CB 0.687 42.685 42.059 -0.101 0.000 1.226 227 L HN 0.300 nan 8.230 nan 0.000 0.429 228 E N 4.125 124.435 120.200 0.183 0.000 2.257 228 E HA 0.100 4.450 4.350 -0.000 0.000 0.278 228 E C -0.265 176.512 176.600 0.294 0.000 1.049 228 E CA -0.239 56.276 56.400 0.191 0.000 0.876 228 E CB 0.738 30.512 29.700 0.123 0.000 1.035 228 E HN 0.515 nan 8.360 nan 0.000 0.419 229 E N 3.543 123.871 120.200 0.212 0.000 2.534 229 E HA -0.016 4.333 4.350 -0.000 0.000 0.264 229 E C -2.077 174.424 176.600 -0.164 0.000 0.981 229 E CA -1.001 55.405 56.400 0.009 0.000 0.948 229 E CB -0.123 29.562 29.700 -0.024 0.000 0.934 229 E HN 0.152 nan 8.360 nan 0.000 0.459 230 P HA -0.167 nan 4.420 nan 0.000 0.259 230 P C -0.312 176.883 177.300 -0.175 0.000 1.163 230 P CA 0.439 63.325 63.100 -0.357 0.000 0.760 230 P CB 0.651 32.060 31.700 -0.486 0.000 0.762 231 A N 3.501 126.262 122.820 -0.099 0.000 1.930 231 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 231 A C 1.885 179.431 177.584 -0.064 0.000 1.176 231 A CA 1.154 53.155 52.037 -0.059 0.000 0.632 231 A CB -0.770 18.214 19.000 -0.028 0.000 0.819 231 A HN 0.425 nan 8.150 nan 0.000 0.445 232 D N -0.823 119.533 120.400 -0.074 0.000 2.354 232 D HA -0.095 4.545 4.640 -0.000 0.000 0.216 232 D C 0.424 176.682 176.300 -0.070 0.000 0.970 232 D CA 1.152 55.114 54.000 -0.064 0.000 0.905 232 D CB -0.057 40.704 40.800 -0.065 0.000 0.903 232 D HN 0.370 nan 8.370 nan 0.000 0.508 233 E N -1.874 118.272 120.200 -0.090 0.000 2.759 233 E HA -0.176 4.173 4.350 -0.000 0.000 0.280 233 E C 0.771 177.310 176.600 -0.102 0.000 1.009 233 E CA 1.084 57.430 56.400 -0.089 0.000 0.849 233 E CB -1.719 27.945 29.700 -0.059 0.000 1.415 233 E HN 0.324 nan 8.360 nan 0.000 0.412 234 G N -0.966 107.748 108.800 -0.142 0.000 2.160 234 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.251 234 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.251 234 G C 0.737 175.582 174.900 -0.091 0.000 1.008 234 G CA 0.669 45.683 45.100 -0.144 0.000 0.724 234 G HN 0.672 nan 8.290 nan 0.000 0.514 235 L N 0.228 121.407 121.223 -0.074 0.000 2.068 235 L HA 0.357 4.697 4.340 -0.000 0.000 0.204 235 L C 2.342 179.191 176.870 -0.036 0.000 1.076 235 L CA 2.766 57.578 54.840 -0.046 0.000 0.753 235 L CB -0.489 41.548 42.059 -0.036 0.000 0.910 235 L HN 0.382 nan 8.230 nan 0.000 0.439 236 E N -0.445 119.729 120.200 -0.043 0.000 2.077 236 E HA -0.227 4.122 4.350 -0.000 0.000 0.193 236 E C 2.305 178.895 176.600 -0.017 0.000 0.989 236 E CA 1.239 57.621 56.400 -0.030 0.000 0.800 236 E CB -0.212 29.465 29.700 -0.040 0.000 0.746 236 E HN 0.567 nan 8.360 nan 0.000 0.452 237 L N 0.322 121.523 121.223 -0.036 0.000 2.013 237 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 237 L C 2.363 179.230 176.870 -0.006 0.000 1.073 237 L CA 2.037 56.866 54.840 -0.019 0.000 0.753 237 L CB -0.884 41.130 42.059 -0.075 0.000 0.890 237 L HN 0.320 nan 8.230 nan 0.000 0.432 238 G N -1.403 107.384 108.800 -0.021 0.000 2.421 238 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 238 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 238 G C 1.435 176.342 174.900 0.011 0.000 1.171 238 G CA 1.200 46.291 45.100 -0.014 0.000 0.775 238 G HN 0.407 nan 8.290 nan 0.000 0.543 239 T N 0.531 115.098 114.554 0.021 0.000 2.777 239 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 239 T C 2.381 177.139 174.700 0.095 0.000 1.040 239 T CA 1.433 63.562 62.100 0.049 0.000 1.141 239 T CB -0.191 68.702 68.868 0.042 0.000 0.868 239 T HN 0.320 nan 8.240 nan 0.000 0.444 240 Q N 0.173 120.034 119.800 0.101 0.000 2.050 240 Q HA -0.076 4.263 4.340 -0.000 0.000 0.202 240 Q C 2.577 178.666 176.000 0.150 0.000 0.980 240 Q CA 1.145 57.056 55.803 0.179 0.000 0.840 240 Q CB -0.340 28.498 28.738 0.166 0.000 0.898 240 Q HN 0.321 nan 8.270 nan 0.000 0.424 241 V N 1.139 121.091 119.914 0.064 0.000 2.255 241 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 241 V C 2.235 178.370 176.094 0.068 0.000 1.051 241 V CA 1.704 64.008 62.300 0.006 0.000 1.018 241 V CB -0.546 31.241 31.823 -0.060 0.000 0.641 241 V HN 0.377 nan 8.190 nan 0.000 0.445 242 L N 0.037 121.296 121.223 0.059 0.000 2.079 242 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 242 L C 2.360 179.316 176.870 0.143 0.000 1.081 242 L CA 2.042 56.929 54.840 0.078 0.000 0.752 242 L CB -0.673 41.417 42.059 0.053 0.000 0.896 242 L HN 0.424 nan 8.230 nan 0.000 0.433 243 D N -0.216 120.284 120.400 0.167 0.000 2.183 243 D HA -0.225 4.414 4.640 -0.000 0.000 0.203 243 D C 1.979 178.373 176.300 0.156 0.000 0.969 243 D CA 0.726 54.869 54.000 0.238 0.000 0.842 243 D CB 0.017 40.993 40.800 0.293 0.000 0.957 243 D HN 0.252 nan 8.370 nan 0.000 0.484 244 F N 0.895 120.702 119.950 -0.237 0.000 2.102 244 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 244 F C 1.806 177.579 175.800 -0.044 0.000 1.105 244 F CA 1.306 58.975 58.000 -0.551 0.000 1.239 244 F CB -0.303 38.423 39.000 -0.456 0.000 0.991 244 F HN -0.037 nan 8.300 nan 0.000 0.474 245 L N -0.327 121.025 121.223 0.215 0.000 2.093 245 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 245 L C 2.582 179.475 176.870 0.039 0.000 1.085 245 L CA 1.693 56.613 54.840 0.132 0.000 0.755 245 L CB -1.288 40.846 42.059 0.125 0.000 0.904 245 L HN 0.290 nan 8.230 nan 0.000 0.435 246 H N 0.100 119.182 119.070 0.021 0.000 2.353 246 H HA -0.261 4.295 4.556 -0.000 0.000 0.300 246 H C 2.046 177.382 175.328 0.014 0.000 1.090 246 H CA 1.830 57.894 56.048 0.028 0.000 1.327 246 H CB -0.294 29.541 29.762 0.122 0.000 1.383 246 H HN 0.233 nan 8.280 nan 0.000 0.508 247 F N 0.254 120.017 119.950 -0.312 0.000 2.069 247 F HA -0.143 4.383 4.527 -0.000 0.000 0.298 247 F C 1.362 176.922 175.800 -0.399 0.000 1.113 247 F CA 1.388 59.137 58.000 -0.419 0.000 1.214 247 F CB -0.612 38.154 39.000 -0.391 0.000 0.978 247 F HN 0.161 nan 8.300 nan 0.000 0.474 248 F N -0.013 119.805 119.950 -0.219 0.000 2.804 248 F HA 0.129 4.656 4.527 -0.000 0.000 0.303 248 F C 1.550 177.347 175.800 -0.005 0.000 1.154 248 F CA 0.352 58.294 58.000 -0.096 0.000 1.401 248 F CB -0.366 38.623 39.000 -0.018 0.000 1.106 248 F HN 0.031 nan 8.300 nan 0.000 0.568 249 L N -2.196 118.961 121.223 -0.111 0.000 2.526 249 L HA 0.098 4.438 4.340 -0.000 0.000 0.210 249 L C 1.375 178.073 176.870 -0.287 0.000 1.048 249 L CA 0.696 55.377 54.840 -0.265 0.000 0.852 249 L CB 0.124 41.798 42.059 -0.641 0.000 1.128 249 L HN 0.117 nan 8.230 nan 0.000 0.482 250 H N -2.112 116.842 119.070 -0.193 0.000 3.457 250 H HA 0.175 4.731 4.556 -0.000 0.000 0.255 250 H C 1.190 176.363 175.328 -0.259 0.000 1.082 250 H CA 0.005 55.940 56.048 -0.189 0.000 1.189 250 H CB 1.303 31.003 29.762 -0.104 0.000 1.511 250 H HN 0.130 nan 8.280 nan 0.000 0.527 251 E N 0.454 120.449 120.200 -0.340 0.000 2.256 251 E HA 0.032 4.382 4.350 -0.000 0.000 0.198 251 E C -0.272 176.078 176.600 -0.416 0.000 0.908 251 E CA -0.210 55.989 56.400 -0.335 0.000 0.915 251 E CB 0.558 30.078 29.700 -0.299 0.000 0.890 251 E HN 0.063 nan 8.360 nan 0.000 0.484 252 F N 2.477 121.921 119.950 -0.842 0.000 2.484 252 F HA 0.089 4.616 4.527 -0.000 0.000 0.360 252 F C -0.130 175.517 175.800 -0.255 0.000 1.101 252 F CA -0.380 57.270 58.000 -0.583 0.000 1.251 252 F CB 0.714 39.356 39.000 -0.597 0.000 1.132 252 F HN -0.246 nan 8.300 nan 0.000 0.570 253 D N 3.490 123.355 120.400 -0.892 0.000 2.462 253 D HA 0.149 4.789 4.640 -0.000 0.000 0.249 253 D C 0.746 176.465 176.300 -0.968 0.000 1.117 253 D CA 0.009 53.612 54.000 -0.661 0.000 0.900 253 D CB 0.822 41.407 40.800 -0.358 0.000 1.039 253 D HN 0.522 nan 8.370 nan 0.000 0.516 254 S N 1.822 116.980 115.700 -0.903 0.000 2.447 254 S HA -0.151 4.319 4.470 -0.000 0.000 0.233 254 S C 1.239 175.678 174.600 -0.270 0.000 1.006 254 S CA 0.570 58.378 58.200 -0.654 0.000 0.957 254 S CB 0.066 63.145 63.200 -0.200 0.000 0.773 254 S HN 0.287 nan 8.310 nan 0.000 0.507 255 D N 1.237 121.516 120.400 -0.203 0.000 2.312 255 D HA 0.089 4.729 4.640 -0.000 0.000 0.211 255 D C 1.755 177.990 176.300 -0.109 0.000 0.964 255 D CA 0.827 54.768 54.000 -0.099 0.000 0.877 255 D CB 0.158 40.919 40.800 -0.064 0.000 0.924 255 D HN 0.321 nan 8.370 nan 0.000 0.515 256 K N -0.719 119.573 120.400 -0.180 0.000 2.538 256 K HA 0.227 4.546 4.320 -0.000 0.000 0.215 256 K C 0.210 176.723 176.600 -0.146 0.000 1.345 256 K CA 0.083 56.288 56.287 -0.136 0.000 0.985 256 K CB 1.281 33.713 32.500 -0.115 0.000 1.116 256 K HN 0.173 nan 8.250 nan 0.000 0.582 257 Q N 0.655 120.307 119.800 -0.247 0.000 2.359 257 Q HA 0.567 4.907 4.340 -0.000 0.000 0.275 257 Q C -0.857 175.135 176.000 -0.014 0.000 1.082 257 Q CA -0.963 54.746 55.803 -0.156 0.000 0.849 257 Q CB 2.938 31.554 28.738 -0.203 0.000 1.377 257 Q HN -0.239 nan 8.270 nan 0.000 0.452 258 V N 1.739 121.714 119.914 0.102 0.000 2.588 258 V HA 0.357 4.477 4.120 -0.000 0.000 0.304 258 V C -0.578 175.439 176.094 -0.128 0.000 1.042 258 V CA -0.798 61.547 62.300 0.076 0.000 0.877 258 V CB 1.678 33.504 31.823 0.004 0.000 0.996 258 V HN 0.611 nan 8.190 nan 0.000 0.425 259 I N 3.977 124.326 120.570 -0.369 0.000 2.505 259 I HA 0.371 4.540 4.170 -0.000 0.000 0.287 259 I C 0.556 176.442 176.117 -0.384 0.000 1.104 259 I CA 1.187 61.993 61.300 -0.824 0.000 1.387 259 I CB 0.838 38.428 38.000 -0.683 0.000 1.404 259 I HN 0.657 nan 8.210 nan 0.000 0.528 260 S N 6.257 121.795 115.700 -0.270 0.000 2.536 260 S HA 0.603 5.072 4.470 -0.000 0.000 0.271 260 S C -0.030 174.674 174.600 0.173 0.000 1.134 260 S CA -0.699 57.498 58.200 -0.004 0.000 0.897 260 S CB 1.035 64.228 63.200 -0.012 0.000 1.094 260 S HN 0.548 nan 8.310 nan 0.000 0.473 261 L N 3.646 124.959 121.223 0.151 0.000 2.906 261 L HA 0.312 4.652 4.340 -0.000 0.000 0.255 261 L C 0.800 177.847 176.870 0.296 0.000 1.166 261 L CA -0.143 54.847 54.840 0.250 0.000 0.977 261 L CB -0.262 41.874 42.059 0.130 0.000 1.313 261 L HN 0.496 nan 8.230 nan 0.000 0.549 262 N N 0.833 119.647 118.700 0.191 0.000 2.300 262 N HA 0.021 4.760 4.740 -0.000 0.000 0.179 262 N C 0.390 176.045 175.510 0.241 0.000 1.016 262 N CA 0.784 53.931 53.050 0.162 0.000 0.876 262 N CB 0.207 38.708 38.487 0.023 0.000 0.979 262 N HN 0.245 nan 8.380 nan 0.000 0.432 263 R N -0.489 120.075 120.500 0.106 0.000 2.725 263 R HA 0.462 4.802 4.340 -0.000 0.000 0.277 263 R C -2.726 173.297 176.300 -0.462 0.000 0.987 263 R CA -1.683 54.308 56.100 -0.181 0.000 0.901 263 R CB 2.113 32.339 30.300 -0.123 0.000 1.207 263 R HN -0.042 nan 8.270 nan 0.000 0.463 264 P HA 0.283 nan 4.420 nan 0.000 0.277 264 P C 0.163 177.293 177.300 -0.284 0.000 1.240 264 P CA 0.155 62.834 63.100 -0.703 0.000 0.798 264 P CB 1.105 32.371 31.700 -0.724 0.000 0.979 265 G N 1.545 110.244 108.800 -0.168 0.000 2.512 265 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.240 265 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.240 265 G C -0.786 174.120 174.900 0.010 0.000 1.246 265 G CA -0.518 44.533 45.100 -0.083 0.000 0.919 265 G HN 0.576 nan 8.290 nan 0.000 0.577 266 I N 1.512 122.094 120.570 0.021 0.000 2.377 266 I HA 0.458 4.628 4.170 -0.000 0.000 0.293 266 I C 0.120 176.257 176.117 0.034 0.000 0.987 266 I CA -0.438 60.912 61.300 0.083 0.000 1.185 266 I CB 1.887 39.929 38.000 0.069 0.000 1.341 266 I HN 0.481 nan 8.210 nan 0.000 0.455 267 T N 3.857 118.442 114.554 0.052 0.000 2.771 267 T HA 0.360 4.710 4.350 -0.000 0.000 0.281 267 T C 0.151 174.833 174.700 -0.031 0.000 0.982 267 T CA -0.602 61.485 62.100 -0.023 0.000 0.978 267 T CB 1.316 70.152 68.868 -0.055 0.000 0.930 267 T HN 0.693 nan 8.240 nan 0.000 0.447 268 T N 0.400 114.914 114.554 -0.068 0.000 2.934 268 T HA 0.439 4.789 4.350 -0.000 0.000 0.283 268 T C 1.069 175.703 174.700 -0.110 0.000 1.005 268 T CA -0.971 61.084 62.100 -0.075 0.000 1.041 268 T CB 1.441 70.268 68.868 -0.069 0.000 1.042 268 T HN 0.444 nan 8.240 nan 0.000 0.505 269 K N 0.187 120.536 120.400 -0.085 0.000 2.217 269 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 269 K C 2.216 178.750 176.600 -0.110 0.000 1.051 269 K CA 0.650 56.889 56.287 -0.080 0.000 0.952 269 K CB 0.029 32.521 32.500 -0.014 0.000 0.736 269 K HN 0.720 nan 8.250 nan 0.000 0.453 270 E N 1.721 121.866 120.200 -0.092 0.000 2.031 270 E HA -0.240 4.109 4.350 -0.000 0.000 0.193 270 E C 1.836 178.366 176.600 -0.117 0.000 0.994 270 E CA 1.539 57.887 56.400 -0.087 0.000 0.800 270 E CB 0.128 29.788 29.700 -0.067 0.000 0.752 270 E HN 0.441 nan 8.360 nan 0.000 0.447 271 E N 0.090 120.211 120.200 -0.132 0.000 2.409 271 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 271 E C 1.837 178.303 176.600 -0.223 0.000 1.024 271 E CA 0.562 56.872 56.400 -0.151 0.000 0.861 271 E CB -0.011 29.611 29.700 -0.130 0.000 0.788 271 E HN 0.322 nan 8.360 nan 0.000 0.521 272 L N 0.278 121.311 121.223 -0.317 0.000 2.638 272 L HA 0.111 4.451 4.340 -0.000 0.000 0.232 272 L C 0.011 176.611 176.870 -0.449 0.000 1.099 272 L CA 0.027 54.541 54.840 -0.543 0.000 0.883 272 L CB 0.174 41.627 42.059 -1.009 0.000 1.136 272 L HN 0.039 nan 8.230 nan 0.000 0.492 273 D N -0.714 119.547 120.400 -0.233 0.000 2.947 273 D HA -0.182 4.458 4.640 -0.000 0.000 0.224 273 D C -0.610 175.674 176.300 -0.026 0.000 1.132 273 D CA 0.549 54.489 54.000 -0.100 0.000 0.801 273 D CB -1.019 39.742 40.800 -0.065 0.000 1.097 273 D HN 0.285 nan 8.370 nan 0.000 0.431 274 W N 1.711 122.733 121.300 -0.463 0.000 1.899 274 W HA 0.271 4.931 4.660 -0.000 0.000 0.325 274 W C 0.963 177.137 176.519 -0.576 0.000 0.737 274 W CA -0.507 56.259 57.345 -0.965 0.000 2.332 274 W CB -0.380 28.624 29.460 -0.759 0.000 2.200 274 W HN -0.083 nan 8.180 nan 0.000 0.530 275 T N -3.497 110.969 114.554 -0.147 0.000 2.948 275 T HA 0.324 4.674 4.350 -0.000 0.000 0.285 275 T C 1.345 176.097 174.700 0.087 0.000 1.019 275 T CA -0.706 61.392 62.100 -0.003 0.000 1.013 275 T CB 2.639 71.503 68.868 -0.008 0.000 1.117 275 T HN 0.094 nan 8.240 nan 0.000 0.533 276 K N 0.534 120.990 120.400 0.092 0.000 2.034 276 K HA -0.178 4.142 4.320 -0.000 0.000 0.214 276 K C 2.293 178.964 176.600 0.119 0.000 1.051 276 K CA 2.057 58.412 56.287 0.113 0.000 0.931 276 K CB -0.723 31.824 32.500 0.079 0.000 0.715 276 K HN 0.649 nan 8.250 nan 0.000 0.446 277 S N 0.257 116.011 115.700 0.091 0.000 2.420 277 S HA -0.183 4.287 4.470 -0.000 0.000 0.237 277 S C 1.861 176.547 174.600 0.143 0.000 1.023 277 S CA 1.356 59.616 58.200 0.099 0.000 0.991 277 S CB -0.178 63.059 63.200 0.062 0.000 0.792 277 S HN 0.526 nan 8.310 nan 0.000 0.488 278 A N 0.663 123.566 122.820 0.139 0.000 2.115 278 A HA 0.218 4.538 4.320 -0.000 0.000 0.211 278 A C 1.915 179.674 177.584 0.293 0.000 1.169 278 A CA 0.504 52.645 52.037 0.174 0.000 0.787 278 A CB -0.196 18.849 19.000 0.077 0.000 0.858 278 A HN 0.460 nan 8.150 nan 0.000 0.474 279 E N 0.212 120.585 120.200 0.288 0.000 2.152 279 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 279 E C 0.901 177.590 176.600 0.150 0.000 0.983 279 E CA 1.153 57.692 56.400 0.232 0.000 0.818 279 E CB 0.065 29.910 29.700 0.240 0.000 0.758 279 E HN 0.490 nan 8.360 nan 0.000 0.467 280 D N -0.079 120.415 120.400 0.157 0.000 2.149 280 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 280 D C 1.574 177.949 176.300 0.126 0.000 0.972 280 D CA 0.563 54.633 54.000 0.116 0.000 0.835 280 D CB -0.339 40.523 40.800 0.105 0.000 0.966 280 D HN 0.189 nan 8.370 nan 0.000 0.476 281 F N 2.073 122.048 119.950 0.042 0.000 2.069 281 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 281 F C 2.264 178.077 175.800 0.021 0.000 1.113 281 F CA 1.830 59.850 58.000 0.033 0.000 1.214 281 F CB -0.258 38.769 39.000 0.044 0.000 0.978 281 F HN -0.052 nan 8.300 nan 0.000 0.474 282 A N 1.057 124.048 122.820 0.285 0.000 1.870 282 A HA -0.357 3.963 4.320 -0.000 0.000 0.219 282 A C 2.362 179.927 177.584 -0.032 0.000 1.224 282 A CA 2.533 54.641 52.037 0.119 0.000 0.650 282 A CB -1.343 17.703 19.000 0.077 0.000 0.836 282 A HN 0.555 nan 8.150 nan 0.000 0.454 283 R N -1.239 119.242 120.500 -0.032 0.000 2.113 283 R HA -0.185 4.155 4.340 -0.000 0.000 0.244 283 R C 1.938 178.191 176.300 -0.079 0.000 1.142 283 R CA 2.213 58.282 56.100 -0.051 0.000 0.953 283 R CB -0.317 29.971 30.300 -0.019 0.000 0.860 283 R HN 0.470 nan 8.270 nan 0.000 0.438 284 M N 0.317 119.849 119.600 -0.114 0.000 2.557 284 M HA -0.052 4.428 4.480 -0.000 0.000 0.259 284 M C 1.102 177.270 176.300 -0.220 0.000 1.086 284 M CA 1.007 56.214 55.300 -0.155 0.000 1.096 284 M CB -0.588 31.907 32.600 -0.175 0.000 1.424 284 M HN 0.183 nan 8.290 nan 0.000 0.488 285 N N -0.237 118.305 118.700 -0.263 0.000 2.205 285 N HA 0.160 4.900 4.740 -0.000 0.000 0.201 285 N C 1.069 176.500 175.510 -0.131 0.000 1.128 285 N CA 0.939 53.822 53.050 -0.278 0.000 0.867 285 N CB 0.634 38.855 38.487 -0.444 0.000 0.996 285 N HN 0.407 nan 8.380 nan 0.000 0.503 286 G N 0.082 108.823 108.800 -0.098 0.000 2.475 286 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.209 286 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.209 286 G C -0.119 174.751 174.900 -0.051 0.000 1.127 286 G CA 0.120 45.183 45.100 -0.062 0.000 0.681 286 G HN 0.545 nan 8.290 nan 0.000 0.517 287 E N 1.117 121.291 120.200 -0.044 0.000 2.425 287 E HA 0.493 4.843 4.350 -0.000 0.000 0.258 287 E C 0.123 176.674 176.600 -0.081 0.000 1.151 287 E CA 0.277 56.651 56.400 -0.044 0.000 0.958 287 E CB 0.580 30.271 29.700 -0.014 0.000 0.968 287 E HN 0.588 nan 8.360 nan 0.000 0.451 288 K N 0.516 120.847 120.400 -0.114 0.000 2.376 288 K HA 0.563 4.883 4.320 -0.000 0.000 0.257 288 K C -1.853 174.569 176.600 -0.298 0.000 0.939 288 K CA -0.891 55.276 56.287 -0.199 0.000 0.809 288 K CB 1.802 34.218 32.500 -0.140 0.000 1.121 288 K HN 0.343 nan 8.250 nan 0.000 0.425 289 V N 5.151 124.757 119.914 -0.513 0.000 2.859 289 V HA 0.254 4.374 4.120 -0.000 0.000 0.276 289 V C -1.905 173.687 176.094 -0.838 0.000 1.496 289 V CA -0.577 61.359 62.300 -0.607 0.000 0.929 289 V CB 1.610 33.171 31.823 -0.437 0.000 1.147 289 V HN 0.998 nan 8.190 nan 0.000 0.449 290 H N 6.070 124.839 119.070 -0.502 0.000 2.573 290 H HA 0.567 5.123 4.556 -0.000 0.000 0.351 290 H C -1.313 173.611 175.328 -0.673 0.000 1.163 290 H CA -0.413 55.377 56.048 -0.430 0.000 1.205 290 H CB 1.959 31.613 29.762 -0.182 0.000 1.605 290 H HN 0.697 nan 8.280 nan 0.000 0.525 291 Y N 0.653 120.998 120.300 0.074 0.000 2.685 291 Y HA 0.082 4.632 4.550 -0.000 0.000 0.257 291 Y C 1.417 177.375 175.900 0.096 0.000 1.053 291 Y CA -0.452 57.662 58.100 0.023 0.000 1.106 291 Y CB 0.542 39.006 38.460 0.006 0.000 1.193 291 Y HN 0.438 nan 8.280 nan 0.000 0.602 292 Q N -0.332 119.604 119.800 0.227 0.000 2.062 292 Q HA -0.069 4.270 4.340 -0.000 0.000 0.196 292 Q C 0.321 176.519 176.000 0.330 0.000 0.967 292 Q CA 0.987 56.928 55.803 0.230 0.000 0.832 292 Q CB 0.637 29.480 28.738 0.175 0.000 0.899 292 Q HN 0.528 nan 8.270 nan 0.000 0.442 293 W N 0.978 122.337 121.300 0.099 0.000 2.453 293 W HA 0.311 4.971 4.660 -0.000 0.000 0.310 293 W C -1.495 175.093 176.519 0.115 0.000 1.000 293 W CA -1.080 56.337 57.345 0.120 0.000 1.367 293 W CB 1.127 30.615 29.460 0.046 0.000 1.269 293 W HN -0.145 nan 8.180 nan 0.000 0.418 294 C N 7.022 126.334 119.300 0.020 0.000 2.265 294 C HA 0.524 4.984 4.460 -0.000 0.000 0.332 294 C C 0.379 175.382 174.990 0.023 0.000 1.248 294 C CA -0.193 58.909 59.018 0.140 0.000 1.727 294 C CB -0.672 27.268 27.740 0.332 0.000 2.348 294 C HN 0.417 nan 8.230 nan 0.000 0.519 295 I N 2.907 123.523 120.570 0.077 0.000 2.439 295 I HA 0.312 4.482 4.170 -0.000 0.000 0.285 295 I C 0.041 176.259 176.117 0.168 0.000 1.021 295 I CA -0.177 61.133 61.300 0.015 0.000 1.091 295 I CB 1.123 39.086 38.000 -0.062 0.000 1.242 295 I HN 0.616 nan 8.210 nan 0.000 0.439 296 E N 5.634 125.945 120.200 0.185 0.000 2.289 296 E HA 0.066 4.416 4.350 -0.000 0.000 0.278 296 E C -0.805 175.885 176.600 0.149 0.000 1.032 296 E CA -0.473 56.081 56.400 0.257 0.000 0.854 296 E CB 1.040 30.785 29.700 0.074 0.000 1.046 296 E HN 0.506 nan 8.360 nan 0.000 0.409 297 D N 4.977 125.503 120.400 0.210 0.000 2.312 297 D HA 0.084 4.724 4.640 -0.000 0.000 0.252 297 D C -1.713 174.653 176.300 0.110 0.000 1.150 297 D CA -1.933 52.183 54.000 0.193 0.000 0.870 297 D CB 1.544 42.500 40.800 0.259 0.000 1.153 297 D HN 0.311 nan 8.370 nan 0.000 0.457 298 P HA -0.070 nan 4.420 nan 0.000 0.222 298 P C 0.077 177.101 177.300 -0.460 0.000 1.147 298 P CA 1.109 64.055 63.100 -0.256 0.000 0.790 298 P CB 0.203 31.654 31.700 -0.414 0.000 0.780 299 Y N -2.135 118.236 120.300 0.119 0.000 2.731 299 Y HA 0.203 4.753 4.550 -0.000 0.000 0.269 299 Y C 1.186 177.132 175.900 0.076 0.000 1.156 299 Y CA -0.420 57.727 58.100 0.079 0.000 1.191 299 Y CB -0.449 38.043 38.460 0.054 0.000 1.382 299 Y HN -0.265 nan 8.280 nan 0.000 0.477 300 E N 1.729 122.075 120.200 0.244 0.000 2.418 300 E HA -0.003 4.347 4.350 -0.000 0.000 0.261 300 E C -0.288 176.406 176.600 0.157 0.000 1.070 300 E CA -0.014 56.493 56.400 0.178 0.000 0.931 300 E CB 0.822 30.627 29.700 0.174 0.000 0.954 300 E HN 0.013 nan 8.360 nan 0.000 0.439 301 L N 4.201 125.504 121.223 0.132 0.000 2.342 301 L HA 0.009 4.349 4.340 -0.000 0.000 0.285 301 L C 0.436 177.400 176.870 0.156 0.000 1.095 301 L CA 0.428 55.342 54.840 0.122 0.000 0.843 301 L CB -1.193 40.923 42.059 0.094 0.000 1.201 301 L HN 0.645 nan 8.230 nan 0.000 0.445 302 N N 3.034 121.850 118.700 0.193 0.000 2.727 302 N HA -0.261 4.479 4.740 -0.000 0.000 0.249 302 N C -0.944 174.807 175.510 0.402 0.000 1.048 302 N CA 0.633 53.872 53.050 0.315 0.000 0.714 302 N CB -0.881 37.762 38.487 0.260 0.000 0.959 302 N HN 0.489 nan 8.380 nan 0.000 0.544 303 L N 0.401 121.831 121.223 0.345 0.000 2.334 303 L HA 0.622 4.962 4.340 -0.000 0.000 0.275 303 L C -0.135 176.892 176.870 0.261 0.000 1.036 303 L CA -0.703 54.278 54.840 0.235 0.000 0.807 303 L CB 1.454 43.615 42.059 0.171 0.000 1.231 303 L HN 0.274 nan 8.230 nan 0.000 0.438 304 N N 2.880 121.575 118.700 -0.009 0.000 2.476 304 N HA 0.202 4.942 4.740 -0.000 0.000 0.257 304 N C 0.517 176.019 175.510 -0.013 0.000 0.970 304 N CA -0.414 52.559 53.050 -0.129 0.000 0.938 304 N CB 1.447 39.587 38.487 -0.578 0.000 1.144 304 N HN 0.459 nan 8.380 nan 0.000 0.500 305 V N 2.504 122.458 119.914 0.067 0.000 2.568 305 V HA -0.067 4.053 4.120 -0.000 0.000 0.253 305 V C 1.745 177.854 176.094 0.025 0.000 1.072 305 V CA 2.054 64.392 62.300 0.063 0.000 1.084 305 V CB -0.630 31.215 31.823 0.036 0.000 0.676 305 V HN 0.766 nan 8.190 nan 0.000 0.469 306 G N 0.509 109.322 108.800 0.023 0.000 3.591 306 G HA2 0.087 4.047 3.960 -0.000 0.000 0.282 306 G HA3 0.087 4.047 3.960 -0.000 0.000 0.282 306 G C 1.282 176.188 174.900 0.011 0.000 1.238 306 G CA -0.090 45.039 45.100 0.049 0.000 0.993 306 G HN 0.611 nan 8.290 nan 0.000 0.542 307 R N -0.590 119.879 120.500 -0.051 0.000 2.237 307 R HA 0.040 4.379 4.340 -0.000 0.000 0.219 307 R C 0.862 177.147 176.300 -0.024 0.000 1.080 307 R CA 0.796 56.820 56.100 -0.127 0.000 0.995 307 R CB -0.101 30.096 30.300 -0.173 0.000 0.875 307 R HN 0.099 nan 8.270 nan 0.000 0.462 308 N N 0.907 119.616 118.700 0.014 0.000 2.280 308 N HA 0.064 4.804 4.740 -0.000 0.000 0.192 308 N C -0.435 175.082 175.510 0.012 0.000 1.109 308 N CA 0.158 53.235 53.050 0.045 0.000 0.855 308 N CB 0.930 39.425 38.487 0.013 0.000 0.974 308 N HN -0.014 nan 8.380 nan 0.000 0.482 309 V N 2.357 122.272 119.914 0.002 0.000 2.370 309 V HA 0.069 4.188 4.120 -0.000 0.000 0.257 309 V C 0.851 176.850 176.094 -0.158 0.000 1.064 309 V CA -0.072 62.202 62.300 -0.043 0.000 0.975 309 V CB -0.066 31.769 31.823 0.021 0.000 1.067 309 V HN 0.052 nan 8.190 nan 0.000 0.485 310 T N 8.338 122.708 114.554 -0.307 0.000 2.795 310 T HA 0.095 4.445 4.350 -0.000 0.000 0.314 310 T C -1.191 173.348 174.700 -0.269 0.000 1.069 310 T CA -0.502 61.271 62.100 -0.546 0.000 1.071 310 T CB 0.729 69.374 68.868 -0.372 0.000 0.988 310 T HN 0.459 nan 8.240 nan 0.000 0.543 311 P HA -0.022 nan 4.420 nan 0.000 0.219 311 P C 1.175 178.455 177.300 -0.035 0.000 1.146 311 P CA 0.465 63.527 63.100 -0.064 0.000 0.808 311 P CB 0.140 31.820 31.700 -0.034 0.000 0.779 312 L N -1.553 119.631 121.223 -0.065 0.000 2.416 312 L HA 0.176 4.516 4.340 -0.000 0.000 0.216 312 L C 1.943 178.800 176.870 -0.022 0.000 1.098 312 L CA 1.580 56.398 54.840 -0.035 0.000 0.840 312 L CB -0.670 41.355 42.059 -0.057 0.000 0.981 312 L HN -0.288 nan 8.230 nan 0.000 0.462 313 K N -0.803 119.563 120.400 -0.055 0.000 2.167 313 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 313 K C 2.245 178.867 176.600 0.038 0.000 1.052 313 K CA 0.665 56.938 56.287 -0.025 0.000 0.956 313 K CB -0.011 32.440 32.500 -0.081 0.000 0.735 313 K HN 0.069 nan 8.250 nan 0.000 0.451 314 R N 0.671 121.173 120.500 0.003 0.000 2.081 314 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 314 R C 0.932 177.243 176.300 0.019 0.000 1.131 314 R CA 2.000 58.096 56.100 -0.006 0.000 0.960 314 R CB -0.149 30.198 30.300 0.079 0.000 0.856 314 R HN 0.183 nan 8.270 nan 0.000 0.436 315 D N 0.030 120.467 120.400 0.062 0.000 2.123 315 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 315 D C 1.550 177.916 176.300 0.109 0.000 0.992 315 D CA 1.162 55.207 54.000 0.075 0.000 0.833 315 D CB -0.484 40.360 40.800 0.073 0.000 0.954 315 D HN 0.228 nan 8.370 nan 0.000 0.455 316 F N 0.825 120.763 119.950 -0.021 0.000 2.065 316 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 316 F C 2.176 178.016 175.800 0.066 0.000 1.112 316 F CA 0.974 58.984 58.000 0.017 0.000 1.212 316 F CB -0.177 38.835 39.000 0.020 0.000 0.975 316 F HN -0.041 nan 8.300 nan 0.000 0.476 317 L N 1.080 122.334 121.223 0.052 0.000 1.956 317 L HA -0.239 4.101 4.340 -0.000 0.000 0.216 317 L C 2.565 179.400 176.870 -0.059 0.000 1.073 317 L CA 2.346 57.131 54.840 -0.093 0.000 0.762 317 L CB -1.154 40.715 42.059 -0.317 0.000 0.889 317 L HN 0.199 nan 8.230 nan 0.000 0.433 318 R N -0.653 119.806 120.500 -0.068 0.000 2.133 318 R HA -0.254 4.085 4.340 -0.000 0.000 0.245 318 R C 2.479 178.784 176.300 0.007 0.000 1.137 318 R CA 2.438 58.535 56.100 -0.004 0.000 0.947 318 R CB -0.309 30.011 30.300 0.032 0.000 0.865 318 R HN 0.408 nan 8.270 nan 0.000 0.437 319 R N -1.303 119.177 120.500 -0.033 0.000 2.083 319 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 319 R C 2.326 178.546 176.300 -0.132 0.000 1.137 319 R CA 2.145 58.188 56.100 -0.094 0.000 0.951 319 R CB -0.559 29.654 30.300 -0.146 0.000 0.851 319 R HN 0.518 nan 8.270 nan 0.000 0.434 320 H N 0.173 119.173 119.070 -0.116 0.000 2.387 320 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 320 H C 2.022 177.495 175.328 0.243 0.000 1.090 320 H CA 1.339 57.387 56.048 -0.000 0.000 1.332 320 H CB 0.021 29.676 29.762 -0.179 0.000 1.386 320 H HN 0.085 nan 8.280 nan 0.000 0.516 321 L N -0.022 121.380 121.223 0.298 0.000 2.141 321 L HA -0.147 4.192 4.340 -0.000 0.000 0.209 321 L C 2.148 179.071 176.870 0.087 0.000 1.094 321 L CA 1.170 56.136 54.840 0.210 0.000 0.763 321 L CB -0.143 42.013 42.059 0.163 0.000 0.908 321 L HN 0.344 nan 8.230 nan 0.000 0.437 322 E N -0.024 120.215 120.200 0.064 0.000 2.051 322 E HA -0.207 4.142 4.350 -0.000 0.000 0.189 322 E C 2.171 178.792 176.600 0.036 0.000 0.979 322 E CA 0.773 57.197 56.400 0.040 0.000 0.803 322 E CB 0.104 29.825 29.700 0.035 0.000 0.761 322 E HN 0.230 nan 8.360 nan 0.000 0.451 323 K N 0.452 120.872 120.400 0.033 0.000 2.097 323 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 323 K C 1.870 178.498 176.600 0.047 0.000 1.049 323 K CA 1.127 57.434 56.287 0.033 0.000 0.933 323 K CB -0.065 32.443 32.500 0.014 0.000 0.717 323 K HN 0.084 nan 8.250 nan 0.000 0.442 324 A N 0.755 123.610 122.820 0.058 0.000 2.216 324 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 324 A C 1.867 179.376 177.584 -0.126 0.000 1.160 324 A CA 0.812 52.803 52.037 -0.078 0.000 0.725 324 A CB -0.275 18.513 19.000 -0.352 0.000 0.784 324 A HN 0.278 nan 8.150 nan 0.000 0.472 325 R N -0.151 120.320 120.500 -0.049 0.000 2.073 325 R HA -0.046 4.294 4.340 -0.000 0.000 0.229 325 R C 0.636 176.924 176.300 -0.020 0.000 1.120 325 R CA 1.517 57.601 56.100 -0.026 0.000 0.967 325 R CB -0.017 30.293 30.300 0.017 0.000 0.862 325 R HN 0.386 nan 8.270 nan 0.000 0.436 326 D N -1.353 119.043 120.400 -0.007 0.000 2.339 326 D HA -0.020 4.620 4.640 -0.000 0.000 0.217 326 D C 0.835 177.131 176.300 -0.007 0.000 1.050 326 D CA 0.839 54.838 54.000 -0.001 0.000 0.856 326 D CB 0.855 41.660 40.800 0.009 0.000 0.922 326 D HN 0.316 nan 8.370 nan 0.000 0.518 327 T N -3.274 111.271 114.554 -0.015 0.000 3.170 327 T HA 0.445 4.795 4.350 -0.000 0.000 0.288 327 T C 0.797 175.472 174.700 -0.041 0.000 0.992 327 T CA 0.250 62.342 62.100 -0.014 0.000 0.909 327 T CB 0.183 69.058 68.868 0.012 0.000 1.133 327 T HN 0.054 nan 8.240 nan 0.000 0.530 328 A N 2.165 124.944 122.820 -0.068 0.000 2.203 328 A HA 0.035 4.355 4.320 -0.000 0.000 0.279 328 A C 0.990 178.487 177.584 -0.144 0.000 1.396 328 A CA 0.536 52.510 52.037 -0.104 0.000 0.747 328 A CB -2.406 16.550 19.000 -0.072 0.000 1.151 328 A HN 1.299 nan 8.150 nan 0.000 0.345 329 L N -0.461 120.611 121.223 -0.253 0.000 3.737 329 L HA -0.267 4.073 4.340 -0.000 0.000 0.418 329 L C 1.068 177.934 176.870 -0.006 0.000 1.216 329 L CA 1.806 56.451 54.840 -0.325 0.000 0.915 329 L CB -2.580 39.265 42.059 -0.357 0.000 1.834 329 L HN 1.538 nan 8.230 nan 0.000 0.943 330 L N -2.149 119.092 121.223 0.030 0.000 3.730 330 L HA -0.300 4.040 4.340 -0.000 0.000 0.410 330 L C 1.440 178.318 176.870 0.013 0.000 1.234 330 L CA 0.879 55.759 54.840 0.067 0.000 0.911 330 L CB -2.273 39.873 42.059 0.145 0.000 1.942 330 L HN 0.663 nan 8.230 nan 0.000 0.860 331 T N -4.264 110.277 114.554 -0.022 0.000 3.042 331 T HA 0.364 4.713 4.350 -0.000 0.000 0.245 331 T C 0.898 175.581 174.700 -0.030 0.000 1.029 331 T CA 0.112 62.187 62.100 -0.041 0.000 1.120 331 T CB 0.454 69.280 68.868 -0.070 0.000 0.917 331 T HN 0.246 nan 8.240 nan 0.000 0.467 332 I N 0.000 120.555 120.570 -0.025 0.000 2.984 332 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 332 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 332 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 332 I HN 0.000 nan 8.210 nan 0.000 0.494