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 1w4z_1_A DATA FIRST_RESID 3 DATA SEQUENCE TQDSEVALVT GATSGIGLEI ARRLGKEGLR VFVCARGEEG LRTTLKELRE DATA SEQUENCE AGVEADGRTC DVRSVPEIEA LVAAVVERYG PVDVLVNNAG RPGGGATAEL DATA SEQUENCE ADELWLDVVE TNLTGVFRVT KQVLKAGGML ERGTGRIVNI ASTGGKQGVV DATA SEQUENCE HAAPYSASKH GVVGFTKALG LELARTGITV NAVCPGFVET PMAASVREHY DATA SEQUENCE SDIWEVSTEE AFDRITARVP IGRYVQPSEV AEMVAYLIGP GAAAVTAQAL DATA SEQUENCE NVCGGLGNY 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.702 174.700 0.003 0.000 1.109 3 T CA 0.000 62.101 62.100 0.002 0.000 1.349 3 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 4 Q N 0.813 120.618 119.800 0.010 0.000 2.319 4 Q HA 0.125 4.466 4.340 0.001 0.000 0.202 4 Q C 1.444 177.445 176.000 0.001 0.000 0.896 4 Q CA 0.607 56.419 55.803 0.016 0.000 0.942 4 Q CB 0.217 28.970 28.738 0.025 0.000 1.083 4 Q HN 0.619 nan 8.270 nan 0.000 0.510 5 D N -1.022 119.374 120.400 -0.007 0.000 2.277 5 D HA -0.064 4.577 4.640 0.001 0.000 0.209 5 D C 0.659 176.945 176.300 -0.023 0.000 0.970 5 D CA 0.423 54.416 54.000 -0.012 0.000 0.874 5 D CB -0.305 40.489 40.800 -0.009 0.000 0.982 5 D HN 0.085 nan 8.370 nan 0.000 0.504 6 S N 0.315 115.995 115.700 -0.034 0.000 2.558 6 S HA -0.026 4.444 4.470 0.001 0.000 0.287 6 S C 0.232 174.794 174.600 -0.063 0.000 1.321 6 S CA -0.488 57.683 58.200 -0.048 0.000 1.048 6 S CB 0.614 63.778 63.200 -0.059 0.000 0.844 6 S HN 0.197 nan 8.310 nan 0.000 0.512 7 E N 0.760 120.926 120.200 -0.058 0.000 2.415 7 E HA 0.276 4.626 4.350 0.001 0.000 0.262 7 E C -0.726 175.823 176.600 -0.085 0.000 1.038 7 E CA -0.306 56.060 56.400 -0.057 0.000 0.921 7 E CB 0.693 30.367 29.700 -0.042 0.000 0.950 7 E HN 0.484 nan 8.360 nan 0.000 0.438 8 V N 1.978 121.853 119.914 -0.064 0.000 2.398 8 V HA 0.521 4.641 4.120 0.001 0.000 0.286 8 V C -0.162 175.923 176.094 -0.014 0.000 1.026 8 V CA -0.573 61.688 62.300 -0.064 0.000 0.868 8 V CB 1.357 33.169 31.823 -0.020 0.000 0.982 8 V HN 0.734 nan 8.190 nan 0.000 0.443 9 A N 5.047 127.870 122.820 0.005 0.000 2.342 9 A HA 0.886 5.207 4.320 0.001 0.000 0.323 9 A C -1.190 176.457 177.584 0.106 0.000 1.125 9 A CA -0.563 51.497 52.037 0.038 0.000 0.785 9 A CB 1.411 20.424 19.000 0.020 0.000 1.221 9 A HN 0.798 nan 8.150 nan 0.000 0.463 10 L N 3.202 124.482 121.223 0.094 0.000 2.325 10 L HA 0.709 5.049 4.340 0.001 0.000 0.281 10 L C -1.201 175.727 176.870 0.097 0.000 1.004 10 L CA -0.262 54.660 54.840 0.135 0.000 0.823 10 L CB 1.697 43.809 42.059 0.088 0.000 1.236 10 L HN 0.386 nan 8.230 nan 0.000 0.415 11 V N 3.662 123.640 119.914 0.108 0.000 2.443 11 V HA 0.492 4.612 4.120 0.001 0.000 0.293 11 V C 0.195 176.327 176.094 0.062 0.000 1.021 11 V CA -0.424 61.916 62.300 0.066 0.000 0.848 11 V CB 1.707 33.559 31.823 0.049 0.000 0.998 11 V HN 0.865 nan 8.190 nan 0.000 0.424 12 T N 0.583 115.165 114.554 0.047 0.000 2.909 12 T HA 0.564 4.914 4.350 0.001 0.000 0.289 12 T C 0.942 175.657 174.700 0.024 0.000 1.005 12 T CA 0.307 62.430 62.100 0.038 0.000 1.084 12 T CB 1.393 70.276 68.868 0.025 0.000 0.975 12 T HN 1.988 nan 8.240 nan 0.000 0.509 13 G N 1.134 109.946 108.800 0.019 0.000 2.333 13 G HA2 0.058 4.018 3.960 0.001 0.000 0.296 13 G HA3 0.058 4.018 3.960 0.001 0.000 0.296 13 G C 0.428 175.334 174.900 0.009 0.000 1.059 13 G CA -0.137 44.969 45.100 0.011 0.000 1.050 13 G HN 1.596 nan 8.290 nan 0.000 0.508 14 A N -0.044 122.780 122.820 0.007 0.000 2.610 14 A HA 0.643 4.964 4.320 0.001 0.000 0.286 14 A C 1.743 179.324 177.584 -0.006 0.000 1.306 14 A CA 1.251 53.290 52.037 0.003 0.000 0.942 14 A CB 0.011 19.015 19.000 0.006 0.000 1.112 14 A HN 1.397 nan 8.150 nan 0.000 0.527 15 T N -3.576 110.974 114.554 -0.007 0.000 3.105 15 T HA 0.409 4.760 4.350 0.001 0.000 0.253 15 T C 0.429 175.124 174.700 -0.008 0.000 1.047 15 T CA 0.445 62.539 62.100 -0.011 0.000 0.944 15 T CB -0.125 68.734 68.868 -0.014 0.000 1.016 15 T HN 0.423 nan 8.240 nan 0.000 0.544 16 S N -1.386 114.312 115.700 -0.004 0.000 2.615 16 S HA 0.597 5.068 4.470 0.001 0.000 0.269 16 S C 0.780 175.379 174.600 -0.002 0.000 1.161 16 S CA 0.258 58.456 58.200 -0.004 0.000 0.817 16 S CB 0.976 64.174 63.200 -0.004 0.000 1.131 16 S HN 1.076 nan 8.310 nan 0.000 0.467 17 G N 2.718 111.516 108.800 -0.003 0.000 2.672 17 G HA2 -0.322 3.639 3.960 0.001 0.000 0.324 17 G HA3 -0.322 3.639 3.960 0.001 0.000 0.324 17 G C 0.980 175.882 174.900 0.004 0.000 1.286 17 G CA 0.926 46.025 45.100 -0.002 0.000 1.004 17 G HN 1.022 nan 8.290 nan 0.000 0.548 18 I N 1.547 122.122 120.570 0.008 0.000 2.142 18 I HA -0.064 4.107 4.170 0.001 0.000 0.240 18 I C 3.191 179.315 176.117 0.013 0.000 1.078 18 I CA 1.944 63.252 61.300 0.013 0.000 1.343 18 I CB -0.813 37.197 38.000 0.017 0.000 1.046 18 I HN 0.610 nan 8.210 nan 0.000 0.405 19 G N 0.925 109.732 108.800 0.012 0.000 2.442 19 G HA2 -0.281 3.680 3.960 0.001 0.000 0.219 19 G HA3 -0.281 3.680 3.960 0.001 0.000 0.219 19 G C 1.625 176.531 174.900 0.009 0.000 1.141 19 G CA 0.777 45.885 45.100 0.012 0.000 0.763 19 G HN 0.247 nan 8.290 nan 0.000 0.554 20 L N 0.821 122.047 121.223 0.005 0.000 2.017 20 L HA 0.017 4.357 4.340 0.001 0.000 0.208 20 L C 2.535 179.408 176.870 0.004 0.000 1.073 20 L CA 2.581 57.422 54.840 0.001 0.000 0.745 20 L CB -0.849 41.209 42.059 -0.002 0.000 0.894 20 L HN 0.281 nan 8.230 nan 0.000 0.432 21 E N -0.424 119.780 120.200 0.007 0.000 2.204 21 E HA -0.170 4.180 4.350 0.001 0.000 0.194 21 E C 2.109 178.715 176.600 0.011 0.000 0.989 21 E CA 1.376 57.781 56.400 0.009 0.000 0.824 21 E CB -0.316 29.391 29.700 0.012 0.000 0.756 21 E HN 0.633 nan 8.360 nan 0.000 0.477 22 I N -0.043 120.535 120.570 0.013 0.000 2.233 22 I HA -0.220 3.950 4.170 0.001 0.000 0.243 22 I C 2.301 178.425 176.117 0.012 0.000 1.093 22 I CA 0.971 62.280 61.300 0.015 0.000 1.380 22 I CB -0.351 37.659 38.000 0.017 0.000 1.067 22 I HN 0.175 nan 8.210 nan 0.000 0.413 23 A N 0.949 123.776 122.820 0.011 0.000 1.917 23 A HA -0.259 4.061 4.320 0.001 0.000 0.219 23 A C 2.366 179.953 177.584 0.004 0.000 1.182 23 A CA 1.822 53.864 52.037 0.009 0.000 0.633 23 A CB -0.668 18.335 19.000 0.006 0.000 0.819 23 A HN 0.343 nan 8.150 nan 0.000 0.448 24 R N -1.555 118.947 120.500 0.003 0.000 2.081 24 R HA -0.071 4.269 4.340 0.001 0.000 0.235 24 R C 2.473 178.775 176.300 0.003 0.000 1.131 24 R CA 1.181 57.282 56.100 0.002 0.000 0.960 24 R CB -0.296 30.005 30.300 0.003 0.000 0.856 24 R HN 0.274 nan 8.270 nan 0.000 0.436 25 R N 1.258 121.761 120.500 0.006 0.000 2.066 25 R HA -0.019 4.322 4.340 0.001 0.000 0.232 25 R C 2.216 178.518 176.300 0.004 0.000 1.131 25 R CA 1.350 57.454 56.100 0.008 0.000 0.955 25 R CB -0.673 29.635 30.300 0.013 0.000 0.851 25 R HN 0.255 nan 8.270 nan 0.000 0.432 26 L N -0.838 120.386 121.223 0.002 0.000 2.083 26 L HA -0.097 4.244 4.340 0.001 0.000 0.209 26 L C 2.431 179.294 176.870 -0.012 0.000 1.083 26 L CA 1.502 56.339 54.840 -0.004 0.000 0.752 26 L CB -0.897 41.160 42.059 -0.003 0.000 0.899 26 L HN 0.322 nan 8.230 nan 0.000 0.433 27 G N 0.386 109.180 108.800 -0.010 0.000 2.418 27 G HA2 -0.306 3.655 3.960 0.001 0.000 0.217 27 G HA3 -0.306 3.655 3.960 0.001 0.000 0.217 27 G C 1.672 176.564 174.900 -0.013 0.000 1.158 27 G CA 0.920 46.011 45.100 -0.016 0.000 0.771 27 G HN 0.358 nan 8.290 nan 0.000 0.545 28 K N 0.350 120.746 120.400 -0.007 0.000 2.148 28 K HA -0.037 4.283 4.320 0.001 0.000 0.204 28 K C 2.115 178.712 176.600 -0.006 0.000 1.050 28 K CA 1.407 57.691 56.287 -0.004 0.000 0.942 28 K CB -0.088 32.413 32.500 0.000 0.000 0.724 28 K HN 0.229 nan 8.250 nan 0.000 0.446 29 E N -0.718 119.478 120.200 -0.007 0.000 2.482 29 E HA 0.025 4.376 4.350 0.001 0.000 0.196 29 E C 0.720 177.310 176.600 -0.016 0.000 1.047 29 E CA 0.951 57.346 56.400 -0.008 0.000 0.869 29 E CB 0.300 29.997 29.700 -0.006 0.000 0.836 29 E HN 0.578 nan 8.360 nan 0.000 0.520 30 G N -0.699 108.087 108.800 -0.023 0.000 2.179 30 G HA2 -0.208 3.753 3.960 0.001 0.000 0.220 30 G HA3 -0.208 3.753 3.960 0.001 0.000 0.220 30 G C 0.112 174.981 174.900 -0.052 0.000 0.990 30 G CA 0.090 45.171 45.100 -0.032 0.000 0.646 30 G HN 0.148 nan 8.290 nan 0.000 0.517 31 L N 0.362 121.552 121.223 -0.055 0.000 2.453 31 L HA 0.459 4.799 4.340 0.001 0.000 0.261 31 L C 1.168 177.958 176.870 -0.133 0.000 1.179 31 L CA -0.348 54.442 54.840 -0.084 0.000 0.813 31 L CB 0.429 42.451 42.059 -0.062 0.000 1.110 31 L HN 0.140 nan 8.230 nan 0.000 0.466 32 R N 0.706 121.066 120.500 -0.233 0.000 2.265 32 R HA 0.424 4.764 4.340 0.001 0.000 0.314 32 R C -0.941 175.195 176.300 -0.273 0.000 1.053 32 R CA -0.403 55.430 56.100 -0.444 0.000 0.931 32 R CB 1.169 30.903 30.300 -0.943 0.000 1.024 32 R HN 0.304 nan 8.270 nan 0.000 0.457 33 V N 4.831 124.683 119.914 -0.103 0.000 2.409 33 V HA 0.339 4.460 4.120 0.001 0.000 0.291 33 V C -0.743 175.492 176.094 0.235 0.000 1.020 33 V CA -0.726 61.612 62.300 0.063 0.000 0.848 33 V CB 1.284 33.125 31.823 0.030 0.000 0.990 33 V HN 0.560 nan 8.190 nan 0.000 0.430 34 F N 5.648 125.691 119.950 0.156 0.000 2.444 34 F HA 0.760 5.287 4.527 0.001 0.000 0.342 34 F C 0.003 175.850 175.800 0.078 0.000 1.121 34 F CA -0.485 57.615 58.000 0.166 0.000 0.997 34 F CB 1.737 40.846 39.000 0.182 0.000 1.130 34 F HN 0.435 nan 8.300 nan 0.000 0.454 35 V N 3.205 123.044 119.914 -0.126 0.000 2.960 35 V HA 0.827 4.948 4.120 0.001 0.000 0.315 35 V C -0.635 175.449 176.094 -0.018 0.000 1.087 35 V CA -1.053 61.237 62.300 -0.017 0.000 0.982 35 V CB 1.006 32.794 31.823 -0.059 0.000 1.039 35 V HN 1.072 nan 8.190 nan 0.000 0.437 36 C N 1.611 120.937 119.300 0.043 0.000 3.080 36 C HA 1.105 5.566 4.460 0.001 0.000 0.307 36 C C -0.006 174.994 174.990 0.016 0.000 1.311 36 C CA 0.189 59.230 59.018 0.040 0.000 1.533 36 C CB 0.936 28.729 27.740 0.089 0.000 1.970 36 C HN 2.525 nan 8.230 nan 0.000 0.467 37 A N 1.418 124.245 122.820 0.010 0.000 2.515 37 A HA 0.725 5.046 4.320 0.001 0.000 0.292 37 A C 0.181 177.768 177.584 0.005 0.000 1.065 37 A CA -0.675 51.365 52.037 0.005 0.000 0.641 37 A CB 0.516 19.514 19.000 -0.003 0.000 1.306 37 A HN 0.909 nan 8.150 nan 0.000 0.441 38 R N 0.124 120.626 120.500 0.003 0.000 2.080 38 R HA 0.129 4.470 4.340 0.001 0.000 0.222 38 R C 1.258 177.558 176.300 0.000 0.000 1.107 38 R CA 1.009 57.111 56.100 0.003 0.000 0.980 38 R CB -0.071 30.231 30.300 0.003 0.000 0.879 38 R HN 0.813 nan 8.270 nan 0.000 0.439 39 G N 0.774 109.572 108.800 -0.002 0.000 2.358 39 G HA2 -0.012 3.949 3.960 0.001 0.000 0.273 39 G HA3 -0.012 3.949 3.960 0.001 0.000 0.273 39 G C 0.144 175.039 174.900 -0.008 0.000 1.215 39 G CA -0.352 44.746 45.100 -0.004 0.000 0.910 39 G HN 0.207 nan 8.290 nan 0.000 0.467 40 E N 1.328 121.524 120.200 -0.008 0.000 2.058 40 E HA -0.195 4.156 4.350 0.001 0.000 0.194 40 E C 2.054 178.645 176.600 -0.015 0.000 0.997 40 E CA 1.438 57.831 56.400 -0.012 0.000 0.801 40 E CB 0.180 29.874 29.700 -0.009 0.000 0.746 40 E HN 0.667 nan 8.360 nan 0.000 0.450 41 E N -0.169 120.025 120.200 -0.011 0.000 2.058 41 E HA -0.142 4.209 4.350 0.001 0.000 0.194 41 E C 1.918 178.510 176.600 -0.014 0.000 0.997 41 E CA 1.508 57.901 56.400 -0.012 0.000 0.801 41 E CB -0.676 29.020 29.700 -0.008 0.000 0.746 41 E HN 0.313 nan 8.360 nan 0.000 0.450 42 G N 0.605 109.397 108.800 -0.013 0.000 2.440 42 G HA2 -0.270 3.690 3.960 0.001 0.000 0.218 42 G HA3 -0.270 3.690 3.960 0.001 0.000 0.218 42 G C 1.536 176.423 174.900 -0.022 0.000 1.154 42 G CA 0.974 46.065 45.100 -0.014 0.000 0.767 42 G HN 0.343 nan 8.290 nan 0.000 0.552 43 L N 0.496 121.703 121.223 -0.026 0.000 2.042 43 L HA -0.011 4.330 4.340 0.001 0.000 0.210 43 L C 2.881 179.723 176.870 -0.046 0.000 1.076 43 L CA 1.835 56.651 54.840 -0.041 0.000 0.749 43 L CB -0.443 41.589 42.059 -0.045 0.000 0.893 43 L HN 0.142 nan 8.230 nan 0.000 0.432 44 R N -1.557 118.922 120.500 -0.036 0.000 2.092 44 R HA -0.104 4.237 4.340 0.001 0.000 0.231 44 R C 2.081 178.364 176.300 -0.029 0.000 1.119 44 R CA 1.687 57.767 56.100 -0.034 0.000 0.970 44 R CB -0.590 29.695 30.300 -0.025 0.000 0.864 44 R HN 0.419 nan 8.270 nan 0.000 0.440 45 T N 0.007 114.547 114.554 -0.024 0.000 2.652 45 T HA -0.185 4.165 4.350 0.001 0.000 0.267 45 T C 2.021 176.708 174.700 -0.022 0.000 1.039 45 T CA 2.117 64.206 62.100 -0.019 0.000 1.153 45 T CB -0.434 68.425 68.868 -0.015 0.000 0.863 45 T HN 0.495 nan 8.240 nan 0.000 0.428 46 T N 1.021 115.559 114.554 -0.026 0.000 2.951 46 T HA 0.095 4.446 4.350 0.001 0.000 0.268 46 T C 2.048 176.729 174.700 -0.032 0.000 1.073 46 T CA 0.565 62.649 62.100 -0.026 0.000 1.134 46 T CB -0.580 68.272 68.868 -0.026 0.000 0.884 46 T HN 0.267 nan 8.240 nan 0.000 0.479 47 L N 0.258 121.455 121.223 -0.043 0.000 2.056 47 L HA -0.004 4.337 4.340 0.001 0.000 0.207 47 L C 3.040 179.892 176.870 -0.031 0.000 1.078 47 L CA 1.604 56.414 54.840 -0.049 0.000 0.749 47 L CB -0.487 41.532 42.059 -0.067 0.000 0.901 47 L HN 0.323 nan 8.230 nan 0.000 0.433 48 K N 0.437 120.822 120.400 -0.025 0.000 1.985 48 K HA -0.264 4.056 4.320 0.001 0.000 0.210 48 K C 2.078 178.670 176.600 -0.013 0.000 1.047 48 K CA 1.872 58.149 56.287 -0.017 0.000 0.932 48 K CB -0.091 32.400 32.500 -0.015 0.000 0.716 48 K HN 0.258 nan 8.250 nan 0.000 0.439 49 E N 0.704 120.896 120.200 -0.013 0.000 2.085 49 E HA -0.223 4.127 4.350 0.001 0.000 0.194 49 E C 2.088 178.683 176.600 -0.008 0.000 0.994 49 E CA 1.196 57.590 56.400 -0.010 0.000 0.801 49 E CB -0.105 29.590 29.700 -0.010 0.000 0.743 49 E HN 0.347 nan 8.360 nan 0.000 0.453 50 L N 0.086 121.302 121.223 -0.011 0.000 2.093 50 L HA -0.127 4.214 4.340 0.001 0.000 0.208 50 L C 2.845 179.713 176.870 -0.004 0.000 1.085 50 L CA 1.212 56.048 54.840 -0.008 0.000 0.755 50 L CB -0.240 41.812 42.059 -0.012 0.000 0.904 50 L HN 0.083 nan 8.230 nan 0.000 0.435 51 R N -0.236 120.262 120.500 -0.004 0.000 2.115 51 R HA -0.110 4.231 4.340 0.001 0.000 0.226 51 R C 2.050 178.351 176.300 0.001 0.000 1.100 51 R CA 0.898 56.999 56.100 0.001 0.000 0.980 51 R CB -0.093 30.208 30.300 0.001 0.000 0.875 51 R HN 0.398 nan 8.270 nan 0.000 0.445 52 E N 0.253 120.452 120.200 -0.002 0.000 2.274 52 E HA -0.079 4.272 4.350 0.001 0.000 0.194 52 E C 1.329 177.929 176.600 -0.001 0.000 0.996 52 E CA 0.838 57.237 56.400 -0.001 0.000 0.840 52 E CB 0.147 29.845 29.700 -0.003 0.000 0.772 52 E HN 0.311 nan 8.360 nan 0.000 0.491 53 A N 0.076 122.895 122.820 -0.001 0.000 2.278 53 A HA 0.305 4.625 4.320 0.001 0.000 0.212 53 A C 1.558 179.142 177.584 -0.000 0.000 1.213 53 A CA 0.690 52.727 52.037 -0.001 0.000 0.840 53 A CB -0.138 18.862 19.000 -0.001 0.000 0.866 53 A HN 0.298 nan 8.150 nan 0.000 0.489 54 G N -1.542 107.259 108.800 0.001 0.000 2.157 54 G HA2 -0.194 3.767 3.960 0.001 0.000 0.248 54 G HA3 -0.194 3.767 3.960 0.001 0.000 0.248 54 G C 0.167 175.068 174.900 0.002 0.000 0.979 54 G CA 0.100 45.201 45.100 0.002 0.000 0.650 54 G HN 0.719 nan 8.290 nan 0.000 0.529 55 V N 0.692 120.607 119.914 0.002 0.000 2.649 55 V HA 0.499 4.619 4.120 0.001 0.000 0.292 55 V C 0.743 176.843 176.094 0.010 0.000 1.055 55 V CA -0.212 62.088 62.300 -0.000 0.000 1.023 55 V CB 1.754 33.576 31.823 -0.002 0.000 0.992 55 V HN 0.399 nan 8.190 nan 0.000 0.480 56 E N 3.685 123.887 120.200 0.003 0.000 2.003 56 E HA 0.533 4.883 4.350 0.001 0.000 0.279 56 E C -0.314 176.328 176.600 0.069 0.000 1.132 56 E CA 0.079 56.499 56.400 0.034 0.000 0.888 56 E CB 0.371 30.064 29.700 -0.011 0.000 1.056 56 E HN 0.835 nan 8.360 nan 0.000 0.399 57 A N 4.134 127.030 122.820 0.127 0.000 2.515 57 A HA 0.691 5.011 4.320 0.001 0.000 0.298 57 A C -1.105 176.536 177.584 0.095 0.000 1.059 57 A CA -0.798 51.316 52.037 0.128 0.000 0.698 57 A CB 1.719 20.735 19.000 0.027 0.000 1.289 57 A HN 0.589 nan 8.150 nan 0.000 0.404 58 D N -0.781 119.617 120.400 -0.003 0.000 2.744 58 D HA 0.800 5.440 4.640 0.001 0.000 0.304 58 D C -0.208 175.606 176.300 -0.810 0.000 1.179 58 D CA 0.664 54.487 54.000 -0.295 0.000 1.024 58 D CB 2.157 42.795 40.800 -0.269 0.000 1.453 58 D HN 1.211 nan 8.370 nan 0.000 0.529 59 G N -0.242 107.975 108.800 -0.972 0.000 2.547 59 G HA2 0.584 4.544 3.960 0.001 0.000 0.291 59 G HA3 0.584 4.544 3.960 0.001 0.000 0.291 59 G C -1.749 172.879 174.900 -0.454 0.000 1.471 59 G CA -0.718 43.797 45.100 -0.974 0.000 0.798 59 G HN 0.458 nan 8.290 nan 0.000 0.504 60 R N -0.498 119.899 120.500 -0.171 0.000 2.643 60 R HA 0.612 4.952 4.340 0.001 0.000 0.269 60 R C -0.996 175.331 176.300 0.045 0.000 1.037 60 R CA -0.588 55.541 56.100 0.048 0.000 0.894 60 R CB 2.118 32.571 30.300 0.255 0.000 1.238 60 R HN 0.624 nan 8.270 nan 0.000 0.459 61 T N 1.586 116.158 114.554 0.030 0.000 2.907 61 T HA 0.375 4.725 4.350 0.001 0.000 0.298 61 T C -1.009 173.712 174.700 0.036 0.000 1.017 61 T CA 0.347 62.459 62.100 0.021 0.000 1.118 61 T CB 0.054 68.927 68.868 0.010 0.000 0.948 61 T HN 0.518 nan 8.240 nan 0.000 0.531 62 C N 4.964 124.282 119.300 0.029 0.000 3.199 62 C HA 0.444 4.905 4.460 0.001 0.000 0.392 62 C C -1.664 173.336 174.990 0.016 0.000 1.050 62 C CA -0.996 58.039 59.018 0.027 0.000 1.222 62 C CB 1.457 29.223 27.740 0.043 0.000 1.595 62 C HN 0.910 nan 8.230 nan 0.000 0.560 63 D N 2.820 123.226 120.400 0.009 0.000 2.303 63 D HA 0.317 4.958 4.640 0.001 0.000 0.236 63 D C 1.123 177.421 176.300 -0.002 0.000 1.068 63 D CA -0.147 53.855 54.000 0.003 0.000 0.830 63 D CB 2.086 42.888 40.800 0.002 0.000 1.109 63 D HN 0.733 nan 8.370 nan 0.000 0.496 64 V N 2.533 122.444 119.914 -0.006 0.000 3.444 64 V HA 0.065 4.186 4.120 0.001 0.000 0.271 64 V C 1.549 177.633 176.094 -0.017 0.000 1.188 64 V CA 0.703 62.994 62.300 -0.015 0.000 1.168 64 V CB -0.656 31.155 31.823 -0.020 0.000 0.810 64 V HN 0.379 nan 8.190 nan 0.000 0.500 65 R N 0.811 121.305 120.500 -0.010 0.000 2.297 65 R HA 0.243 4.584 4.340 0.001 0.000 0.197 65 R C 0.986 177.285 176.300 -0.002 0.000 0.943 65 R CA 0.656 56.753 56.100 -0.006 0.000 1.038 65 R CB 0.214 30.512 30.300 -0.003 0.000 0.957 65 R HN 0.506 nan 8.270 nan 0.000 0.484 66 S N 0.138 115.835 115.700 -0.005 0.000 2.566 66 S HA 0.184 4.654 4.470 0.001 0.000 0.324 66 S C 1.246 175.840 174.600 -0.011 0.000 1.081 66 S CA -0.735 57.462 58.200 -0.004 0.000 1.105 66 S CB 1.385 64.585 63.200 -0.001 0.000 0.981 66 S HN -0.069 nan 8.310 nan 0.000 0.464 67 V N 7.270 127.178 119.914 -0.010 0.000 2.252 67 V HA -0.100 4.021 4.120 0.001 0.000 0.249 67 V C -0.784 175.298 176.094 -0.021 0.000 1.056 67 V CA 1.925 64.213 62.300 -0.020 0.000 1.022 67 V CB -1.555 30.262 31.823 -0.010 0.000 0.641 67 V HN 0.649 nan 8.190 nan 0.000 0.445 68 P HA -0.144 nan 4.420 nan 0.000 0.216 68 P C 1.581 178.874 177.300 -0.012 0.000 1.150 68 P CA 1.410 64.503 63.100 -0.012 0.000 0.837 68 P CB -0.038 31.658 31.700 -0.006 0.000 0.786 69 E N -0.904 119.291 120.200 -0.009 0.000 2.152 69 E HA -0.093 4.258 4.350 0.001 0.000 0.192 69 E C 1.929 178.524 176.600 -0.009 0.000 0.983 69 E CA 0.677 57.075 56.400 -0.004 0.000 0.818 69 E CB -0.378 29.324 29.700 0.003 0.000 0.758 69 E HN 0.182 nan 8.360 nan 0.000 0.467 70 I N 1.842 122.400 120.570 -0.020 0.000 2.226 70 I HA -0.235 3.936 4.170 0.001 0.000 0.245 70 I C 2.180 178.272 176.117 -0.042 0.000 1.100 70 I CA 1.406 62.686 61.300 -0.033 0.000 1.374 70 I CB -1.110 36.858 38.000 -0.054 0.000 1.057 70 I HN 0.158 nan 8.210 nan 0.000 0.413 71 E N 1.257 121.432 120.200 -0.041 0.000 2.058 71 E HA -0.216 4.135 4.350 0.001 0.000 0.194 71 E C 2.312 178.885 176.600 -0.044 0.000 0.997 71 E CA 1.621 57.995 56.400 -0.044 0.000 0.801 71 E CB -0.161 29.518 29.700 -0.035 0.000 0.746 71 E HN 0.502 nan 8.360 nan 0.000 0.450 72 A N 1.498 124.300 122.820 -0.031 0.000 1.930 72 A HA -0.148 4.173 4.320 0.001 0.000 0.217 72 A C 2.206 179.767 177.584 -0.039 0.000 1.175 72 A CA 1.019 53.038 52.037 -0.029 0.000 0.627 72 A CB -0.510 18.484 19.000 -0.009 0.000 0.815 72 A HN 0.216 nan 8.150 nan 0.000 0.443 73 L N 0.155 121.362 121.223 -0.026 0.000 1.989 73 L HA -0.126 4.214 4.340 0.001 0.000 0.211 73 L C 2.330 179.119 176.870 -0.136 0.000 1.071 73 L CA 2.260 57.086 54.840 -0.023 0.000 0.749 73 L CB -0.757 41.314 42.059 0.020 0.000 0.890 73 L HN 0.141 nan 8.230 nan 0.000 0.431 74 V N 0.312 120.158 119.914 -0.113 0.000 2.407 74 V HA -0.256 3.865 4.120 0.001 0.000 0.248 74 V C 2.832 178.826 176.094 -0.167 0.000 1.055 74 V CA 1.537 63.751 62.300 -0.143 0.000 1.049 74 V CB -1.500 30.265 31.823 -0.096 0.000 0.662 74 V HN 0.637 nan 8.190 nan 0.000 0.455 75 A N 0.099 122.842 122.820 -0.128 0.000 1.898 75 A HA -0.066 4.254 4.320 0.001 0.000 0.216 75 A C 2.416 179.903 177.584 -0.162 0.000 1.181 75 A CA 1.909 53.877 52.037 -0.115 0.000 0.620 75 A CB -0.699 18.256 19.000 -0.075 0.000 0.819 75 A HN 0.559 nan 8.150 nan 0.000 0.442 76 A N -0.792 121.908 122.820 -0.200 0.000 1.969 76 A HA 0.033 4.354 4.320 0.001 0.000 0.218 76 A C 2.299 179.563 177.584 -0.534 0.000 1.169 76 A CA 1.684 53.571 52.037 -0.250 0.000 0.635 76 A CB -0.864 18.066 19.000 -0.117 0.000 0.810 76 A HN 0.814 nan 8.150 nan 0.000 0.445 77 V N -0.602 118.848 119.914 -0.773 0.000 2.488 77 V HA -0.122 3.999 4.120 0.001 0.000 0.246 77 V C 2.311 178.203 176.094 -0.337 0.000 1.046 77 V CA 2.109 63.860 62.300 -0.914 0.000 1.053 77 V CB -0.191 31.157 31.823 -0.791 0.000 0.679 77 V HN 0.287 nan 8.190 nan 0.000 0.458 78 V N 0.273 120.050 119.914 -0.229 0.000 2.427 78 V HA -0.217 3.904 4.120 0.001 0.000 0.248 78 V C 2.461 178.505 176.094 -0.084 0.000 1.051 78 V CA 2.438 64.672 62.300 -0.110 0.000 1.048 78 V CB -0.632 31.138 31.823 -0.090 0.000 0.666 78 V HN 0.634 nan 8.190 nan 0.000 0.456 79 E N -0.320 119.811 120.200 -0.115 0.000 2.152 79 E HA -0.207 4.144 4.350 0.001 0.000 0.192 79 E C 2.352 178.902 176.600 -0.084 0.000 0.983 79 E CA 0.922 57.273 56.400 -0.081 0.000 0.818 79 E CB -0.050 29.603 29.700 -0.077 0.000 0.758 79 E HN 0.345 nan 8.360 nan 0.000 0.467 80 R N -0.599 119.813 120.500 -0.147 0.000 2.140 80 R HA -0.002 4.339 4.340 0.001 0.000 0.213 80 R C 0.945 177.143 176.300 -0.171 0.000 1.059 80 R CA 1.434 57.403 56.100 -0.218 0.000 1.000 80 R CB 0.098 30.194 30.300 -0.340 0.000 0.910 80 R HN 0.271 nan 8.270 nan 0.000 0.455 81 Y N -2.127 118.173 120.300 -0.000 0.000 2.476 81 Y HA 0.395 4.945 4.550 0.001 0.000 0.274 81 Y C 0.630 176.524 175.900 -0.010 0.000 1.120 81 Y CA -0.334 57.774 58.100 0.014 0.000 1.214 81 Y CB 1.655 40.141 38.460 0.044 0.000 1.285 81 Y HN 0.270 nan 8.280 nan 0.000 0.520 82 G N 0.742 109.618 108.800 0.125 0.000 2.371 82 G HA2 -0.067 3.893 3.960 0.001 0.000 0.663 82 G HA3 -0.067 3.893 3.960 0.001 0.000 0.663 82 G C -3.157 171.758 174.900 0.024 0.000 1.311 82 G CA -1.477 43.656 45.100 0.054 0.000 0.985 82 G HN -0.208 nan 8.290 nan 0.000 0.566 83 P HA 0.339 nan 4.420 nan 0.000 0.269 83 P C 0.214 177.510 177.300 -0.007 0.000 1.211 83 P CA -0.356 62.737 63.100 -0.010 0.000 0.781 83 P CB 0.588 32.281 31.700 -0.011 0.000 0.877 84 V N 3.076 122.981 119.914 -0.015 0.000 2.461 84 V HA 0.063 4.184 4.120 0.001 0.000 0.275 84 V C 1.027 177.115 176.094 -0.010 0.000 1.047 84 V CA 0.475 62.769 62.300 -0.009 0.000 0.955 84 V CB 0.858 32.673 31.823 -0.014 0.000 0.988 84 V HN 0.582 nan 8.190 nan 0.000 0.471 85 D N 2.837 123.231 120.400 -0.010 0.000 2.262 85 D HA 0.088 4.728 4.640 0.001 0.000 0.212 85 D C 0.169 176.460 176.300 -0.014 0.000 0.964 85 D CA 1.073 55.064 54.000 -0.015 0.000 0.875 85 D CB 1.114 41.902 40.800 -0.021 0.000 0.996 85 D HN 0.357 nan 8.370 nan 0.000 0.497 86 V N 2.080 121.989 119.914 -0.008 0.000 2.525 86 V HA 0.268 4.388 4.120 0.001 0.000 0.299 86 V C -0.926 175.173 176.094 0.008 0.000 1.034 86 V CA -0.839 61.458 62.300 -0.005 0.000 0.863 86 V CB 2.531 34.349 31.823 -0.009 0.000 0.999 86 V HN -0.035 nan 8.190 nan 0.000 0.423 87 L N 6.989 128.218 121.223 0.009 0.000 2.305 87 L HA 0.751 5.091 4.340 0.001 0.000 0.284 87 L C -0.677 176.207 176.870 0.022 0.000 1.013 87 L CA -0.059 54.793 54.840 0.019 0.000 0.819 87 L CB 1.814 43.883 42.059 0.018 0.000 1.227 87 L HN 0.418 nan 8.230 nan 0.000 0.417 88 V N 5.341 125.271 119.914 0.027 0.000 2.334 88 V HA 0.431 4.551 4.120 0.001 0.000 0.281 88 V C -0.164 175.946 176.094 0.027 0.000 1.016 88 V CA -0.717 61.598 62.300 0.026 0.000 0.832 88 V CB 1.181 33.018 31.823 0.024 0.000 0.999 88 V HN 0.707 nan 8.190 nan 0.000 0.439 89 N N 4.000 122.716 118.700 0.027 0.000 2.555 89 N HA 0.114 4.854 4.740 0.001 0.000 0.244 89 N C 0.699 176.217 175.510 0.013 0.000 1.114 89 N CA 0.139 53.201 53.050 0.019 0.000 0.963 89 N CB 0.878 39.379 38.487 0.022 0.000 1.276 89 N HN 0.792 nan 8.380 nan 0.000 0.510 90 N N 1.271 119.979 118.700 0.013 0.000 2.397 90 N HA 0.065 4.805 4.740 0.001 0.000 0.190 90 N C 0.124 175.639 175.510 0.009 0.000 1.099 90 N CA -0.235 52.822 53.050 0.012 0.000 0.876 90 N CB 0.341 38.837 38.487 0.016 0.000 1.143 90 N HN 0.376 nan 8.380 nan 0.000 0.468 91 A N 0.050 122.874 122.820 0.007 0.000 2.567 91 A HA 0.498 4.819 4.320 0.001 0.000 0.240 91 A C 0.589 178.172 177.584 -0.002 0.000 1.053 91 A CA 0.794 52.834 52.037 0.004 0.000 0.755 91 A CB -0.598 18.403 19.000 0.001 0.000 0.978 91 A HN 0.458 nan 8.150 nan 0.000 0.507 92 G N 1.570 110.374 108.800 0.007 0.000 2.601 92 G HA2 0.635 4.596 3.960 0.001 0.000 0.291 92 G HA3 0.635 4.596 3.960 0.001 0.000 0.291 92 G C -1.029 173.893 174.900 0.035 0.000 1.456 92 G CA -0.560 44.548 45.100 0.013 0.000 0.804 92 G HN 1.331 nan 8.290 nan 0.000 0.499 93 R N 0.380 120.914 120.500 0.058 0.000 2.698 93 R HA 0.791 5.132 4.340 0.001 0.000 0.275 93 R C -2.906 173.475 176.300 0.134 0.000 1.001 93 R CA -1.580 54.557 56.100 0.062 0.000 0.896 93 R CB 2.763 33.079 30.300 0.025 0.000 1.218 93 R HN 0.481 nan 8.270 nan 0.000 0.462 94 P HA 0.443 nan 4.420 nan 0.000 0.277 94 P C -0.657 176.644 177.300 0.002 0.000 1.271 94 P CA -0.485 62.581 63.100 -0.057 0.000 0.795 94 P CB 1.305 32.892 31.700 -0.188 0.000 1.101 95 G N -1.802 106.986 108.800 -0.021 0.000 2.405 95 G HA2 0.537 4.498 3.960 0.001 0.000 0.312 95 G HA3 0.537 4.498 3.960 0.001 0.000 0.312 95 G C -0.980 173.941 174.900 0.035 0.000 1.579 95 G CA 0.090 45.200 45.100 0.016 0.000 0.933 95 G HN 0.787 nan 8.290 nan 0.000 0.628 96 G N -0.791 108.028 108.800 0.032 0.000 2.428 96 G HA2 1.042 5.002 3.960 0.001 0.000 0.305 96 G HA3 1.042 5.002 3.960 0.001 0.000 0.305 96 G C 0.028 174.958 174.900 0.049 0.000 1.260 96 G CA 0.894 46.035 45.100 0.067 0.000 0.853 96 G HN 2.592 nan 8.290 nan 0.000 0.480 97 G N -1.923 106.914 108.800 0.062 0.000 2.354 97 G HA2 0.527 4.487 3.960 0.001 0.000 0.582 97 G HA3 0.527 4.487 3.960 0.001 0.000 0.582 97 G C 0.018 174.941 174.900 0.038 0.000 1.316 97 G CA 0.497 45.592 45.100 -0.008 0.000 0.995 97 G HN 2.251 nan 8.290 nan 0.000 0.573 98 A N -0.006 122.789 122.820 -0.042 0.000 2.545 98 A HA 0.529 4.850 4.320 0.001 0.000 0.253 98 A C 1.694 179.337 177.584 0.099 0.000 1.074 98 A CA 1.517 53.588 52.037 0.058 0.000 0.760 98 A CB -0.127 18.871 19.000 -0.005 0.000 1.005 98 A HN 1.554 nan 8.150 nan 0.000 0.506 99 T N 2.950 117.589 114.554 0.143 0.000 2.759 99 T HA -0.147 4.203 4.350 0.001 0.000 0.269 99 T C 2.130 176.865 174.700 0.058 0.000 1.042 99 T CA 1.890 64.058 62.100 0.112 0.000 1.140 99 T CB -0.199 68.736 68.868 0.112 0.000 0.864 99 T HN 0.923 nan 8.240 nan 0.000 0.455 100 A N 1.244 124.091 122.820 0.045 0.000 2.125 100 A HA -0.070 4.250 4.320 0.001 0.000 0.219 100 A C 2.048 179.640 177.584 0.013 0.000 1.156 100 A CA 1.044 53.092 52.037 0.018 0.000 0.671 100 A CB -0.111 18.900 19.000 0.019 0.000 0.794 100 A HN 0.347 nan 8.150 nan 0.000 0.459 101 E N -1.310 118.903 120.200 0.022 0.000 2.526 101 E HA 0.186 4.537 4.350 0.001 0.000 0.208 101 E C -0.172 176.443 176.600 0.025 0.000 0.997 101 E CA -0.377 56.031 56.400 0.015 0.000 0.961 101 E CB -0.044 29.660 29.700 0.007 0.000 1.030 101 E HN 0.486 nan 8.360 nan 0.000 0.483 102 L N 2.033 123.282 121.223 0.044 0.000 2.499 102 L HA 0.102 4.443 4.340 0.001 0.000 0.273 102 L C 0.136 177.047 176.870 0.067 0.000 1.195 102 L CA 0.013 54.895 54.840 0.071 0.000 0.882 102 L CB 0.571 42.702 42.059 0.120 0.000 1.133 102 L HN -0.031 nan 8.230 nan 0.000 0.483 103 A N 3.620 126.482 122.820 0.070 0.000 2.488 103 A HA 0.032 4.353 4.320 0.001 0.000 0.249 103 A C 1.046 178.688 177.584 0.096 0.000 1.083 103 A CA 0.227 52.302 52.037 0.064 0.000 0.768 103 A CB 0.038 19.070 19.000 0.054 0.000 1.017 103 A HN 0.967 nan 8.150 nan 0.000 0.496 104 D N 1.224 121.665 120.400 0.068 0.000 2.149 104 D HA -0.249 4.392 4.640 0.001 0.000 0.194 104 D C 1.617 178.003 176.300 0.144 0.000 1.001 104 D CA 2.247 56.298 54.000 0.086 0.000 0.849 104 D CB 0.139 40.961 40.800 0.037 0.000 0.939 104 D HN 0.772 nan 8.370 nan 0.000 0.449 105 E N -0.688 119.572 120.200 0.100 0.000 2.150 105 E HA -0.124 4.227 4.350 0.001 0.000 0.193 105 E C 1.883 178.545 176.600 0.104 0.000 0.985 105 E CA 0.502 56.958 56.400 0.094 0.000 0.814 105 E CB -0.408 29.327 29.700 0.059 0.000 0.752 105 E HN 0.353 nan 8.360 nan 0.000 0.466 106 L N 0.517 121.807 121.223 0.111 0.000 2.017 106 L HA -0.117 4.224 4.340 0.001 0.000 0.208 106 L C 2.111 179.058 176.870 0.128 0.000 1.073 106 L CA 2.097 56.997 54.840 0.099 0.000 0.745 106 L CB -1.095 41.021 42.059 0.094 0.000 0.894 106 L HN 0.463 nan 8.230 nan 0.000 0.432 107 W N 0.224 121.536 121.300 0.019 0.000 2.335 107 W HA -0.250 4.411 4.660 0.001 0.000 0.311 107 W C 2.154 178.683 176.519 0.016 0.000 1.213 107 W CA 2.040 59.397 57.345 0.021 0.000 1.274 107 W CB -0.420 29.050 29.460 0.016 0.000 1.148 107 W HN 0.220 nan 8.180 nan 0.000 0.498 108 L N 0.439 121.810 121.223 0.247 0.000 2.093 108 L HA -0.222 4.118 4.340 0.001 0.000 0.208 108 L C 2.280 179.143 176.870 -0.013 0.000 1.085 108 L CA 1.980 56.896 54.840 0.127 0.000 0.755 108 L CB -1.094 41.060 42.059 0.159 0.000 0.904 108 L HN -0.085 nan 8.230 nan 0.000 0.435 109 D N -0.278 120.122 120.400 0.000 0.000 2.117 109 D HA -0.162 4.479 4.640 0.001 0.000 0.197 109 D C 2.158 178.416 176.300 -0.070 0.000 0.987 109 D CA 0.987 54.974 54.000 -0.021 0.000 0.829 109 D CB 0.191 40.992 40.800 0.001 0.000 0.961 109 D HN -0.013 nan 8.370 nan 0.000 0.460 110 V N -0.204 119.642 119.914 -0.114 0.000 2.343 110 V HA -0.205 3.915 4.120 0.001 0.000 0.247 110 V C 2.458 178.419 176.094 -0.223 0.000 1.051 110 V CA 1.232 63.441 62.300 -0.152 0.000 1.036 110 V CB -0.310 31.410 31.823 -0.172 0.000 0.654 110 V HN 0.177 nan 8.190 nan 0.000 0.451 111 V N -0.120 119.599 119.914 -0.325 0.000 2.453 111 V HA -0.202 3.919 4.120 0.001 0.000 0.247 111 V C 2.441 178.443 176.094 -0.154 0.000 1.048 111 V CA 2.002 64.124 62.300 -0.296 0.000 1.049 111 V CB -0.438 31.158 31.823 -0.378 0.000 0.672 111 V HN 0.637 nan 8.190 nan 0.000 0.457 112 E N 0.352 120.489 120.200 -0.104 0.000 2.072 112 E HA -0.176 4.175 4.350 0.001 0.000 0.191 112 E C 2.115 178.683 176.600 -0.054 0.000 0.985 112 E CA 2.006 58.374 56.400 -0.053 0.000 0.801 112 E CB -0.192 29.494 29.700 -0.023 0.000 0.750 112 E HN 0.598 nan 8.360 nan 0.000 0.452 113 T N 0.557 115.073 114.554 -0.062 0.000 2.706 113 T HA -0.043 4.307 4.350 0.001 0.000 0.255 113 T C 1.503 176.164 174.700 -0.065 0.000 1.048 113 T CA 1.180 63.250 62.100 -0.050 0.000 1.153 113 T CB -0.358 68.487 68.868 -0.038 0.000 0.865 113 T HN 0.153 nan 8.240 nan 0.000 0.414 114 N N 1.008 119.655 118.700 -0.089 0.000 2.244 114 N HA 0.029 4.769 4.740 0.001 0.000 0.183 114 N C 1.547 176.986 175.510 -0.119 0.000 1.016 114 N CA 0.634 53.620 53.050 -0.106 0.000 0.866 114 N CB -0.220 38.178 38.487 -0.148 0.000 0.980 114 N HN 0.239 nan 8.380 nan 0.000 0.430 115 L N -0.613 120.533 121.223 -0.129 0.000 2.519 115 L HA 0.245 4.586 4.340 0.001 0.000 0.194 115 L C 1.790 178.576 176.870 -0.140 0.000 1.072 115 L CA 1.192 55.948 54.840 -0.139 0.000 0.845 115 L CB -0.798 41.180 42.059 -0.135 0.000 1.138 115 L HN -0.128 nan 8.230 nan 0.000 0.487 116 T N -0.039 114.461 114.554 -0.091 0.000 2.867 116 T HA -0.039 4.311 4.350 0.001 0.000 0.268 116 T C 1.602 176.299 174.700 -0.005 0.000 1.057 116 T CA 1.205 63.292 62.100 -0.021 0.000 1.136 116 T CB -0.668 68.201 68.868 0.001 0.000 0.874 116 T HN 0.579 nan 8.240 nan 0.000 0.466 117 G N 0.955 109.725 108.800 -0.050 0.000 2.418 117 G HA2 -0.159 3.802 3.960 0.001 0.000 0.217 117 G HA3 -0.159 3.802 3.960 0.001 0.000 0.217 117 G C 1.680 176.526 174.900 -0.089 0.000 1.158 117 G CA 0.739 45.805 45.100 -0.057 0.000 0.771 117 G HN 0.430 nan 8.290 nan 0.000 0.545 118 V N 0.617 120.461 119.914 -0.117 0.000 2.332 118 V HA -0.159 3.962 4.120 0.001 0.000 0.248 118 V C 2.346 178.293 176.094 -0.244 0.000 1.055 118 V CA 1.918 64.129 62.300 -0.147 0.000 1.038 118 V CB -0.620 31.106 31.823 -0.162 0.000 0.651 118 V HN 0.426 nan 8.190 nan 0.000 0.450 119 F N 1.434 121.074 119.950 -0.516 0.000 2.113 119 F HA -0.130 4.398 4.527 0.001 0.000 0.297 119 F C 2.494 178.189 175.800 -0.175 0.000 1.103 119 F CA 1.672 59.346 58.000 -0.545 0.000 1.248 119 F CB -0.411 38.291 39.000 -0.497 0.000 0.999 119 F HN -0.051 nan 8.300 nan 0.000 0.475 120 R N 0.022 120.252 120.500 -0.451 0.000 2.073 120 R HA -0.105 4.236 4.340 0.001 0.000 0.234 120 R C 2.188 178.295 176.300 -0.323 0.000 1.134 120 R CA 1.748 57.556 56.100 -0.487 0.000 0.952 120 R CB -0.789 29.393 30.300 -0.195 0.000 0.850 120 R HN 0.273 nan 8.270 nan 0.000 0.433 121 V N 0.387 120.187 119.914 -0.190 0.000 2.358 121 V HA -0.215 3.905 4.120 0.001 0.000 0.246 121 V C 2.091 178.122 176.094 -0.106 0.000 1.047 121 V CA 2.118 64.348 62.300 -0.118 0.000 1.035 121 V CB -0.564 31.221 31.823 -0.062 0.000 0.658 121 V HN 0.410 nan 8.190 nan 0.000 0.452 122 T N 0.002 114.503 114.554 -0.088 0.000 2.708 122 T HA -0.261 4.090 4.350 0.001 0.000 0.266 122 T C 1.937 176.608 174.700 -0.048 0.000 1.037 122 T CA 1.976 64.076 62.100 -0.000 0.000 1.146 122 T CB -0.237 68.736 68.868 0.175 0.000 0.865 122 T HN 0.524 nan 8.240 nan 0.000 0.435 123 K N 0.535 120.831 120.400 -0.173 0.000 2.032 123 K HA -0.222 4.099 4.320 0.001 0.000 0.209 123 K C 2.463 178.983 176.600 -0.133 0.000 1.048 123 K CA 1.399 57.573 56.287 -0.189 0.000 0.927 123 K CB -0.129 32.093 32.500 -0.464 0.000 0.712 123 K HN 0.055 nan 8.250 nan 0.000 0.441 124 Q N 0.645 120.353 119.800 -0.154 0.000 2.084 124 Q HA -0.086 4.255 4.340 0.001 0.000 0.202 124 Q C 2.072 178.029 176.000 -0.072 0.000 0.978 124 Q CA 1.317 57.058 55.803 -0.105 0.000 0.844 124 Q CB -0.338 28.337 28.738 -0.105 0.000 0.898 124 Q HN 0.232 nan 8.270 nan 0.000 0.426 125 V N 0.202 120.078 119.914 -0.063 0.000 2.427 125 V HA -0.213 3.908 4.120 0.001 0.000 0.248 125 V C 2.228 178.303 176.094 -0.032 0.000 1.051 125 V CA 1.188 63.463 62.300 -0.043 0.000 1.048 125 V CB -0.423 31.383 31.823 -0.028 0.000 0.666 125 V HN 0.293 nan 8.190 nan 0.000 0.456 126 L N -0.878 120.330 121.223 -0.026 0.000 2.017 126 L HA -0.132 4.209 4.340 0.001 0.000 0.208 126 L C 2.614 179.472 176.870 -0.019 0.000 1.073 126 L CA 1.350 56.181 54.840 -0.015 0.000 0.745 126 L CB -0.531 41.527 42.059 -0.002 0.000 0.894 126 L HN 0.242 nan 8.230 nan 0.000 0.432 127 K N 0.204 120.588 120.400 -0.027 0.000 2.015 127 K HA 0.047 4.368 4.320 0.001 0.000 0.215 127 K C 2.103 178.685 176.600 -0.029 0.000 1.027 127 K CA 1.305 57.577 56.287 -0.025 0.000 0.960 127 K CB -0.964 31.520 32.500 -0.028 0.000 0.798 127 K HN 0.116 nan 8.250 nan 0.000 0.447 128 A N 1.000 123.797 122.820 -0.038 0.000 1.978 128 A HA -0.095 4.225 4.320 0.001 0.000 0.220 128 A C 2.244 179.802 177.584 -0.045 0.000 1.170 128 A CA 2.215 54.227 52.037 -0.041 0.000 0.636 128 A CB -1.132 17.839 19.000 -0.049 0.000 0.810 128 A HN 0.497 nan 8.150 nan 0.000 0.448 129 G N -2.044 106.729 108.800 -0.046 0.000 2.679 129 G HA2 0.294 4.255 3.960 0.001 0.000 0.212 129 G HA3 0.294 4.255 3.960 0.001 0.000 0.212 129 G C 1.276 176.156 174.900 -0.033 0.000 1.137 129 G CA 0.756 45.829 45.100 -0.046 0.000 0.787 129 G HN 1.679 nan 8.290 nan 0.000 0.534 130 G N -0.479 108.305 108.800 -0.027 0.000 2.175 130 G HA2 -0.367 3.593 3.960 0.001 0.000 0.244 130 G HA3 -0.367 3.593 3.960 0.001 0.000 0.244 130 G C 1.182 176.072 174.900 -0.017 0.000 0.982 130 G CA 0.801 45.889 45.100 -0.020 0.000 0.641 130 G HN 0.370 nan 8.290 nan 0.000 0.527 131 M N -0.088 119.501 119.600 -0.017 0.000 2.065 131 M HA 0.134 4.615 4.480 0.001 0.000 0.259 131 M C 2.573 178.866 176.300 -0.013 0.000 1.069 131 M CA 2.094 57.386 55.300 -0.014 0.000 1.110 131 M CB -0.227 32.365 32.600 -0.013 0.000 1.328 131 M HN 0.377 nan 8.290 nan 0.000 0.405 132 L N -0.446 120.770 121.223 -0.011 0.000 2.083 132 L HA -0.244 4.097 4.340 0.001 0.000 0.209 132 L C 2.361 179.226 176.870 -0.009 0.000 1.083 132 L CA 1.508 56.343 54.840 -0.009 0.000 0.752 132 L CB -0.537 41.518 42.059 -0.006 0.000 0.899 132 L HN 0.451 nan 8.230 nan 0.000 0.433 133 E N 0.042 120.236 120.200 -0.010 0.000 2.072 133 E HA -0.216 4.135 4.350 0.001 0.000 0.191 133 E C 2.283 178.878 176.600 -0.009 0.000 0.985 133 E CA 0.921 57.316 56.400 -0.009 0.000 0.801 133 E CB 0.148 29.842 29.700 -0.010 0.000 0.750 133 E HN 0.343 nan 8.360 nan 0.000 0.452 134 R N -1.113 119.381 120.500 -0.010 0.000 2.193 134 R HA 0.007 4.348 4.340 0.001 0.000 0.213 134 R C 1.365 177.658 176.300 -0.011 0.000 1.055 134 R CA 0.689 56.782 56.100 -0.010 0.000 0.995 134 R CB 0.180 30.473 30.300 -0.011 0.000 0.893 134 R HN 0.374 nan 8.270 nan 0.000 0.459 135 G N 0.981 109.774 108.800 -0.012 0.000 2.143 135 G HA2 -0.289 3.672 3.960 0.001 0.000 0.249 135 G HA3 -0.289 3.672 3.960 0.001 0.000 0.249 135 G C 0.194 175.086 174.900 -0.015 0.000 0.981 135 G CA 0.657 45.750 45.100 -0.012 0.000 0.665 135 G HN 0.497 nan 8.290 nan 0.000 0.528 136 T N -3.055 111.489 114.554 -0.016 0.000 2.841 136 T HA 0.998 5.349 4.350 0.001 0.000 0.296 136 T C 0.174 174.862 174.700 -0.020 0.000 1.166 136 T CA 0.241 62.329 62.100 -0.019 0.000 1.007 136 T CB 2.410 71.266 68.868 -0.019 0.000 1.253 136 T HN 2.272 nan 8.240 nan 0.000 0.511 137 G N 0.361 109.146 108.800 -0.024 0.000 2.347 137 G HA2 0.424 4.385 3.960 0.001 0.000 0.321 137 G HA3 0.424 4.385 3.960 0.001 0.000 0.321 137 G C -2.081 172.801 174.900 -0.029 0.000 1.412 137 G CA -1.152 43.933 45.100 -0.024 0.000 0.990 137 G HN 0.727 nan 8.290 nan 0.000 0.637 138 R N -0.375 120.108 120.500 -0.027 0.000 2.561 138 R HA 0.643 4.983 4.340 0.001 0.000 0.297 138 R C -0.618 175.673 176.300 -0.017 0.000 0.969 138 R CA -0.757 55.325 56.100 -0.031 0.000 0.879 138 R CB 1.602 31.877 30.300 -0.042 0.000 1.178 138 R HN 0.541 nan 8.270 nan 0.000 0.445 139 I N 2.668 123.231 120.570 -0.012 0.000 2.418 139 I HA 0.388 4.559 4.170 0.001 0.000 0.287 139 I C -0.412 175.709 176.117 0.008 0.000 1.008 139 I CA -1.078 60.227 61.300 0.008 0.000 1.104 139 I CB 2.152 40.164 38.000 0.021 0.000 1.264 139 I HN 0.055 nan 8.210 nan 0.000 0.438 140 V N 5.635 125.559 119.914 0.015 0.000 2.483 140 V HA 0.399 4.520 4.120 0.001 0.000 0.297 140 V C -0.417 175.695 176.094 0.029 0.000 1.027 140 V CA -0.763 61.545 62.300 0.015 0.000 0.855 140 V CB 1.835 33.661 31.823 0.005 0.000 0.995 140 V HN 0.626 nan 8.190 nan 0.000 0.424 141 N N 4.514 123.236 118.700 0.036 0.000 2.419 141 N HA 0.462 5.203 4.740 0.001 0.000 0.277 141 N C -0.626 174.895 175.510 0.018 0.000 1.006 141 N CA -0.594 52.481 53.050 0.041 0.000 0.923 141 N CB 2.075 40.608 38.487 0.076 0.000 1.140 141 N HN 0.432 nan 8.380 nan 0.000 0.488 142 I N 2.198 122.774 120.570 0.010 0.000 2.347 142 I HA 0.160 4.330 4.170 0.001 0.000 0.294 142 I C 1.215 177.322 176.117 -0.018 0.000 1.090 142 I CA -0.198 61.103 61.300 0.001 0.000 1.314 142 I CB -0.515 37.490 38.000 0.008 0.000 1.423 142 I HN 0.467 nan 8.210 nan 0.000 0.503 143 A N 5.245 128.046 122.820 -0.032 0.000 3.750 143 A HA 0.761 5.082 4.320 0.001 0.000 0.188 143 A C 0.516 178.057 177.584 -0.071 0.000 1.870 143 A CA 0.172 52.166 52.037 -0.071 0.000 1.748 143 A CB 0.567 19.518 19.000 -0.082 0.000 1.266 143 A HN 0.622 nan 8.150 nan 0.000 0.382 144 S N -4.119 111.531 115.700 -0.083 0.000 2.686 144 S HA 0.315 4.786 4.470 0.001 0.000 0.273 144 S C 0.569 175.129 174.600 -0.066 0.000 1.060 144 S CA 0.650 58.825 58.200 -0.043 0.000 0.845 144 S CB 0.043 63.237 63.200 -0.009 0.000 1.086 144 S HN 1.370 nan 8.310 nan 0.000 0.461 145 T N 0.146 114.679 114.554 -0.034 0.000 2.915 145 T HA 0.099 4.450 4.350 0.001 0.000 0.269 145 T C 1.975 176.663 174.700 -0.020 0.000 1.071 145 T CA 1.613 63.687 62.100 -0.044 0.000 1.132 145 T CB -1.075 67.791 68.868 -0.004 0.000 0.878 145 T HN 1.118 nan 8.240 nan 0.000 0.479 146 G N 0.862 109.688 108.800 0.043 0.000 2.586 146 G HA2 0.179 4.140 3.960 0.001 0.000 0.215 146 G HA3 0.179 4.140 3.960 0.001 0.000 0.215 146 G C 1.375 176.306 174.900 0.052 0.000 1.128 146 G CA 0.325 45.498 45.100 0.121 0.000 0.774 146 G HN 0.661 nan 8.290 nan 0.000 0.543 147 G N -0.482 108.231 108.800 -0.145 0.000 2.985 147 G HA2 0.175 4.136 3.960 0.001 0.000 0.209 147 G HA3 0.175 4.136 3.960 0.001 0.000 0.209 147 G C 1.355 175.700 174.900 -0.925 0.000 1.165 147 G CA 0.148 45.017 45.100 -0.385 0.000 0.776 147 G HN 0.454 nan 8.290 nan 0.000 0.541 148 K N -1.191 118.905 120.400 -0.506 0.000 2.538 148 K HA 0.193 4.514 4.320 0.001 0.000 0.215 148 K C 0.210 176.907 176.600 0.162 0.000 1.345 148 K CA 0.116 56.211 56.287 -0.321 0.000 0.985 148 K CB 1.013 33.273 32.500 -0.400 0.000 1.116 148 K HN 0.234 nan 8.250 nan 0.000 0.582 149 Q N -0.460 119.476 119.800 0.227 0.000 2.456 149 Q HA 0.414 4.754 4.340 0.001 0.000 0.283 149 Q C -0.579 175.597 176.000 0.293 0.000 1.084 149 Q CA -0.949 55.020 55.803 0.277 0.000 0.801 149 Q CB 2.148 30.993 28.738 0.178 0.000 1.434 149 Q HN 0.129 nan 8.270 nan 0.000 0.419 150 G N 0.116 109.034 108.800 0.196 0.000 2.467 150 G HA2 0.441 4.402 3.960 0.001 0.000 0.257 150 G HA3 0.441 4.402 3.960 0.001 0.000 0.257 150 G C -0.741 174.231 174.900 0.120 0.000 1.227 150 G CA -0.236 44.944 45.100 0.133 0.000 0.835 150 G HN 0.289 nan 8.290 nan 0.000 0.556 151 V N 2.726 122.711 119.914 0.119 0.000 2.378 151 V HA 0.175 4.296 4.120 0.001 0.000 0.288 151 V C 0.468 176.598 176.094 0.060 0.000 1.016 151 V CA -0.800 61.557 62.300 0.094 0.000 0.840 151 V CB 1.370 33.259 31.823 0.109 0.000 0.994 151 V HN 0.601 nan 8.190 nan 0.000 0.431 152 V N 6.204 126.121 119.914 0.006 0.000 2.752 152 V HA 0.003 4.124 4.120 0.001 0.000 0.306 152 V C 1.263 177.324 176.094 -0.055 0.000 1.099 152 V CA 0.684 62.916 62.300 -0.114 0.000 1.240 152 V CB -0.625 31.073 31.823 -0.208 0.000 0.887 152 V HN 1.091 nan 8.190 nan 0.000 0.499 153 H N 1.313 120.430 119.070 0.078 0.000 2.958 153 H HA -0.217 4.339 4.556 0.001 0.000 0.274 153 H C 0.807 176.174 175.328 0.065 0.000 1.184 153 H CA 1.066 57.157 56.048 0.071 0.000 1.143 153 H CB -1.403 28.399 29.762 0.067 0.000 1.297 153 H HN 0.921 nan 8.280 nan 0.000 0.356 154 A N -0.678 122.242 122.820 0.167 0.000 2.806 154 A HA 0.731 5.051 4.320 0.001 0.000 0.266 154 A C 1.707 179.406 177.584 0.191 0.000 0.926 154 A CA 0.619 52.747 52.037 0.151 0.000 1.068 154 A CB 0.090 19.146 19.000 0.093 0.000 1.189 154 A HN 0.395 nan 8.150 nan 0.000 0.481 155 A N 1.619 124.557 122.820 0.197 0.000 1.883 155 A HA -0.014 4.307 4.320 0.001 0.000 0.217 155 A C 0.049 177.755 177.584 0.204 0.000 1.186 155 A CA 2.213 54.383 52.037 0.223 0.000 0.624 155 A CB -1.177 17.985 19.000 0.270 0.000 0.822 155 A HN 0.449 nan 8.150 nan 0.000 0.444 156 P HA -0.128 nan 4.420 nan 0.000 0.217 156 P C 1.454 178.612 177.300 -0.236 0.000 1.151 156 P CA 1.155 64.049 63.100 -0.342 0.000 0.828 156 P CB -0.212 31.331 31.700 -0.262 0.000 0.788 157 Y N 0.828 121.051 120.300 -0.129 0.000 2.114 157 Y HA -0.164 4.387 4.550 0.001 0.000 0.284 157 Y C 2.544 178.418 175.900 -0.045 0.000 1.143 157 Y CA 1.963 60.009 58.100 -0.091 0.000 1.135 157 Y CB -0.856 37.577 38.460 -0.045 0.000 0.980 157 Y HN -0.161 nan 8.280 nan 0.000 0.499 158 S N 0.168 115.926 115.700 0.097 0.000 2.370 158 S HA -0.232 4.239 4.470 0.001 0.000 0.226 158 S C 2.199 176.813 174.600 0.023 0.000 1.033 158 S CA 1.128 59.375 58.200 0.079 0.000 1.011 158 S CB -0.809 62.475 63.200 0.140 0.000 0.852 158 S HN 0.658 nan 8.310 nan 0.000 0.457 159 A N 1.516 124.309 122.820 -0.045 0.000 1.877 159 A HA -0.108 4.212 4.320 0.001 0.000 0.216 159 A C 2.377 179.903 177.584 -0.098 0.000 1.186 159 A CA 2.116 54.120 52.037 -0.056 0.000 0.620 159 A CB -1.116 17.882 19.000 -0.003 0.000 0.822 159 A HN 0.647 nan 8.150 nan 0.000 0.443 160 S N -0.274 115.289 115.700 -0.228 0.000 2.368 160 S HA -0.185 4.285 4.470 0.001 0.000 0.225 160 S C 1.917 176.411 174.600 -0.177 0.000 1.030 160 S CA 1.467 59.530 58.200 -0.229 0.000 0.999 160 S CB -0.310 62.711 63.200 -0.298 0.000 0.844 160 S HN 0.403 nan 8.310 nan 0.000 0.459 161 K N 1.080 121.330 120.400 -0.250 0.000 2.057 161 K HA -0.019 4.302 4.320 0.001 0.000 0.207 161 K C 2.177 178.731 176.600 -0.076 0.000 1.049 161 K CA 1.527 57.676 56.287 -0.230 0.000 0.931 161 K CB -0.965 31.293 32.500 -0.402 0.000 0.714 161 K HN 0.660 nan 8.250 nan 0.000 0.440 162 H N -0.388 118.620 119.070 -0.103 0.000 2.387 162 H HA -0.077 4.479 4.556 0.001 0.000 0.299 162 H C 2.040 177.362 175.328 -0.009 0.000 1.090 162 H CA 1.339 57.369 56.048 -0.030 0.000 1.332 162 H CB 0.057 29.821 29.762 0.004 0.000 1.386 162 H HN 0.335 nan 8.280 nan 0.000 0.516 163 G N 0.451 109.315 108.800 0.106 0.000 2.440 163 G HA2 -0.225 3.736 3.960 0.001 0.000 0.218 163 G HA3 -0.225 3.736 3.960 0.001 0.000 0.218 163 G C 1.904 176.850 174.900 0.077 0.000 1.154 163 G CA 1.012 46.153 45.100 0.068 0.000 0.767 163 G HN 0.240 nan 8.290 nan 0.000 0.552 164 V N 0.376 120.306 119.914 0.027 0.000 2.392 164 V HA -0.174 3.946 4.120 0.001 0.000 0.249 164 V C 3.012 179.172 176.094 0.110 0.000 1.059 164 V CA 1.489 63.826 62.300 0.062 0.000 1.051 164 V CB -0.271 31.546 31.823 -0.011 0.000 0.658 164 V HN 0.262 nan 8.190 nan 0.000 0.455 165 V N 0.699 120.636 119.914 0.039 0.000 2.307 165 V HA -0.151 3.970 4.120 0.001 0.000 0.245 165 V C 2.620 178.748 176.094 0.058 0.000 1.045 165 V CA 2.141 64.451 62.300 0.016 0.000 1.024 165 V CB -1.304 30.480 31.823 -0.065 0.000 0.651 165 V HN 0.603 nan 8.190 nan 0.000 0.449 166 G N -0.775 108.078 108.800 0.089 0.000 2.446 166 G HA2 -0.331 3.630 3.960 0.001 0.000 0.217 166 G HA3 -0.331 3.630 3.960 0.001 0.000 0.217 166 G C 1.572 176.539 174.900 0.112 0.000 1.168 166 G CA 1.067 46.224 45.100 0.095 0.000 0.771 166 G HN 0.469 nan 8.290 nan 0.000 0.551 167 F N 2.151 122.108 119.950 0.010 0.000 2.126 167 F HA -0.108 4.419 4.527 0.001 0.000 0.299 167 F C 2.831 178.644 175.800 0.021 0.000 1.096 167 F CA 2.133 60.144 58.000 0.019 0.000 1.255 167 F CB -0.593 38.425 39.000 0.031 0.000 0.997 167 F HN 0.114 nan 8.300 nan 0.000 0.479 168 T N 0.441 115.015 114.554 0.034 0.000 2.746 168 T HA -0.191 4.160 4.350 0.001 0.000 0.267 168 T C 1.950 176.576 174.700 -0.123 0.000 1.039 168 T CA 1.773 63.832 62.100 -0.069 0.000 1.142 168 T CB -0.193 68.692 68.868 0.028 0.000 0.866 168 T HN 0.245 nan 8.240 nan 0.000 0.444 169 K N 0.961 121.320 120.400 -0.069 0.000 2.001 169 K HA 0.071 4.391 4.320 0.001 0.000 0.208 169 K C 2.716 179.257 176.600 -0.097 0.000 1.048 169 K CA 1.132 57.383 56.287 -0.060 0.000 0.932 169 K CB -0.334 32.155 32.500 -0.017 0.000 0.715 169 K HN 0.246 nan 8.250 nan 0.000 0.437 170 A N 1.384 124.135 122.820 -0.116 0.000 1.883 170 A HA -0.198 4.123 4.320 0.001 0.000 0.217 170 A C 2.122 179.593 177.584 -0.189 0.000 1.186 170 A CA 1.493 53.454 52.037 -0.127 0.000 0.624 170 A CB -0.670 18.267 19.000 -0.104 0.000 0.822 170 A HN 0.250 nan 8.150 nan 0.000 0.444 171 L N -0.047 120.966 121.223 -0.350 0.000 2.093 171 L HA 0.034 4.375 4.340 0.001 0.000 0.208 171 L C 2.417 179.172 176.870 -0.192 0.000 1.085 171 L CA 2.052 56.693 54.840 -0.332 0.000 0.755 171 L CB -1.027 40.691 42.059 -0.569 0.000 0.904 171 L HN 0.326 nan 8.230 nan 0.000 0.435 172 G N -0.328 108.371 108.800 -0.169 0.000 2.459 172 G HA2 -0.264 3.696 3.960 0.001 0.000 0.217 172 G HA3 -0.264 3.696 3.960 0.001 0.000 0.217 172 G C 1.585 176.441 174.900 -0.073 0.000 1.183 172 G CA 1.169 46.209 45.100 -0.101 0.000 0.776 172 G HN 0.426 nan 8.290 nan 0.000 0.552 173 L N 0.421 121.602 121.223 -0.069 0.000 2.131 173 L HA -0.036 4.305 4.340 0.001 0.000 0.210 173 L C 2.755 179.597 176.870 -0.047 0.000 1.092 173 L CA 1.475 56.286 54.840 -0.048 0.000 0.759 173 L CB -0.331 41.704 42.059 -0.039 0.000 0.903 173 L HN 0.430 nan 8.230 nan 0.000 0.435 174 E N 0.843 121.006 120.200 -0.062 0.000 2.208 174 E HA -0.165 4.186 4.350 0.001 0.000 0.193 174 E C 1.788 178.364 176.600 -0.039 0.000 0.988 174 E CA 0.841 57.212 56.400 -0.048 0.000 0.828 174 E CB 0.131 29.798 29.700 -0.055 0.000 0.763 174 E HN 0.543 nan 8.360 nan 0.000 0.478 175 L N 0.017 121.212 121.223 -0.047 0.000 2.728 175 L HA 0.352 4.692 4.340 0.001 0.000 0.238 175 L C 2.109 178.959 176.870 -0.032 0.000 1.143 175 L CA 0.143 54.961 54.840 -0.037 0.000 0.937 175 L CB 0.370 42.404 42.059 -0.041 0.000 1.225 175 L HN 0.104 nan 8.230 nan 0.000 0.507 176 A N 0.835 123.635 122.820 -0.032 0.000 1.948 176 A HA -0.205 4.116 4.320 0.001 0.000 0.220 176 A C 2.207 179.778 177.584 -0.021 0.000 1.177 176 A CA 1.597 53.618 52.037 -0.027 0.000 0.636 176 A CB -0.345 18.640 19.000 -0.025 0.000 0.815 176 A HN 0.381 nan 8.150 nan 0.000 0.449 177 R N -1.412 119.077 120.500 -0.018 0.000 2.363 177 R HA 0.115 4.456 4.340 0.001 0.000 0.236 177 R C 1.206 177.498 176.300 -0.014 0.000 0.966 177 R CA 0.730 56.821 56.100 -0.015 0.000 1.100 177 R CB -0.126 30.167 30.300 -0.012 0.000 1.125 177 R HN 0.440 nan 8.270 nan 0.000 0.514 178 T N -2.155 112.388 114.554 -0.017 0.000 2.985 178 T HA 0.192 4.542 4.350 0.001 0.000 0.254 178 T C 1.196 175.885 174.700 -0.017 0.000 1.021 178 T CA 0.882 62.972 62.100 -0.016 0.000 0.957 178 T CB 0.480 69.338 68.868 -0.017 0.000 1.047 178 T HN 0.460 nan 8.240 nan 0.000 0.511 179 G N 1.296 110.085 108.800 -0.020 0.000 2.234 179 G HA2 -0.179 3.782 3.960 0.001 0.000 0.235 179 G HA3 -0.179 3.782 3.960 0.001 0.000 0.235 179 G C 0.111 174.996 174.900 -0.026 0.000 0.997 179 G CA 0.051 45.138 45.100 -0.022 0.000 0.623 179 G HN 0.565 nan 8.290 nan 0.000 0.514 180 I N 1.814 122.368 120.570 -0.026 0.000 2.395 180 I HA 0.494 4.665 4.170 0.001 0.000 0.289 180 I C 0.575 176.671 176.117 -0.034 0.000 1.023 180 I CA -0.182 61.101 61.300 -0.028 0.000 1.350 180 I CB 1.712 39.698 38.000 -0.025 0.000 1.409 180 I HN 0.080 nan 8.210 nan 0.000 0.507 181 T N 5.788 120.319 114.554 -0.038 0.000 2.855 181 T HA 0.631 4.982 4.350 0.001 0.000 0.281 181 T C -0.770 173.906 174.700 -0.041 0.000 1.007 181 T CA -0.450 61.624 62.100 -0.044 0.000 1.009 181 T CB 1.150 69.986 68.868 -0.053 0.000 0.983 181 T HN 0.257 nan 8.240 nan 0.000 0.455 182 V N 6.283 126.170 119.914 -0.044 0.000 2.482 182 V HA 0.581 4.702 4.120 0.001 0.000 0.295 182 V C -0.336 175.737 176.094 -0.035 0.000 1.026 182 V CA -1.017 61.259 62.300 -0.040 0.000 0.856 182 V CB 1.594 33.376 31.823 -0.068 0.000 1.001 182 V HN 0.830 nan 8.190 nan 0.000 0.424 183 N N 2.108 120.797 118.700 -0.019 0.000 2.509 183 N HA 0.866 5.606 4.740 0.001 0.000 0.280 183 N C -0.807 174.704 175.510 0.002 0.000 1.306 183 N CA -0.488 52.555 53.050 -0.012 0.000 0.782 183 N CB 2.775 41.254 38.487 -0.014 0.000 1.493 183 N HN 0.754 nan 8.380 nan 0.000 0.498 184 A N 0.412 123.232 122.820 -0.001 0.000 2.386 184 A HA 0.668 4.989 4.320 0.001 0.000 0.311 184 A C -0.861 176.719 177.584 -0.007 0.000 1.068 184 A CA -0.541 51.496 52.037 -0.000 0.000 0.743 184 A CB 1.097 20.092 19.000 -0.009 0.000 1.258 184 A HN 0.297 nan 8.150 nan 0.000 0.429 185 V N 0.822 120.734 119.914 -0.003 0.000 2.435 185 V HA 0.325 4.445 4.120 0.001 0.000 0.290 185 V C -0.474 175.610 176.094 -0.017 0.000 1.030 185 V CA -0.479 61.820 62.300 -0.001 0.000 0.881 185 V CB 1.227 33.059 31.823 0.015 0.000 0.983 185 V HN 0.944 nan 8.190 nan 0.000 0.445 186 C N 7.118 126.400 119.300 -0.031 0.000 2.242 186 C HA 0.430 4.891 4.460 0.001 0.000 0.317 186 C C -2.311 172.667 174.990 -0.021 0.000 1.087 186 C CA -1.518 57.474 59.018 -0.044 0.000 1.535 186 C CB -0.092 27.596 27.740 -0.087 0.000 1.893 186 C HN 0.624 nan 8.230 nan 0.000 0.426 187 P HA 0.296 nan 4.420 nan 0.000 0.271 187 P C 0.492 177.800 177.300 0.014 0.000 1.218 187 P CA 0.635 63.746 63.100 0.018 0.000 0.780 187 P CB 0.838 32.553 31.700 0.026 0.000 0.901 188 G N 0.916 109.744 108.800 0.046 0.000 3.022 188 G HA2 0.322 4.282 3.960 0.001 0.000 0.157 188 G HA3 0.322 4.282 3.960 0.001 0.000 0.157 188 G C -0.878 174.056 174.900 0.057 0.000 1.468 188 G CA -0.498 44.643 45.100 0.068 0.000 1.058 188 G HN 0.309 nan 8.290 nan 0.000 0.581 189 F N 1.093 121.062 119.950 0.032 0.000 2.468 189 F HA 0.391 4.919 4.527 0.001 0.000 0.356 189 F C 0.368 176.276 175.800 0.181 0.000 1.167 189 F CA -0.181 57.870 58.000 0.085 0.000 1.135 189 F CB 0.676 39.669 39.000 -0.012 0.000 1.197 189 F HN -0.144 nan 8.300 nan 0.000 0.569 190 V N 2.723 122.786 119.914 0.249 0.000 2.435 190 V HA 0.217 4.338 4.120 0.001 0.000 0.290 190 V C 0.131 176.263 176.094 0.065 0.000 1.030 190 V CA -1.105 61.296 62.300 0.169 0.000 0.881 190 V CB 1.686 33.558 31.823 0.081 0.000 0.983 190 V HN 0.483 nan 8.190 nan 0.000 0.445 191 E N 4.211 124.402 120.200 -0.015 0.000 1.795 191 E HA 0.252 4.603 4.350 0.001 0.000 0.261 191 E C 0.191 176.715 176.600 -0.126 0.000 1.238 191 E CA 0.097 56.352 56.400 -0.242 0.000 1.001 191 E CB -0.232 29.356 29.700 -0.187 0.000 1.065 191 E HN 0.937 nan 8.360 nan 0.000 0.418 192 T N 0.716 115.198 114.554 -0.119 0.000 2.804 192 T HA 0.450 4.800 4.350 0.001 0.000 0.290 192 T C -1.864 172.798 174.700 -0.062 0.000 1.099 192 T CA -1.819 60.243 62.100 -0.063 0.000 1.011 192 T CB 1.121 69.971 68.868 -0.031 0.000 1.291 192 T HN -0.062 nan 8.240 nan 0.000 0.523 193 P HA -0.152 nan 4.420 nan 0.000 0.218 193 P C 1.822 179.110 177.300 -0.019 0.000 1.154 193 P CA 1.490 64.577 63.100 -0.022 0.000 0.872 193 P CB -0.161 31.532 31.700 -0.012 0.000 0.790 194 M N -1.306 118.280 119.600 -0.022 0.000 2.149 194 M HA -0.116 4.364 4.480 0.001 0.000 0.261 194 M C 2.113 178.406 176.300 -0.012 0.000 1.064 194 M CA 1.938 57.225 55.300 -0.021 0.000 1.102 194 M CB -2.040 30.540 32.600 -0.034 0.000 1.369 194 M HN -0.089 nan 8.290 nan 0.000 0.408 195 A N 0.145 122.945 122.820 -0.033 0.000 1.898 195 A HA 0.048 4.369 4.320 0.001 0.000 0.216 195 A C 2.460 180.040 177.584 -0.008 0.000 1.181 195 A CA 2.025 54.044 52.037 -0.030 0.000 0.620 195 A CB -0.856 18.001 19.000 -0.239 0.000 0.819 195 A HN 0.474 nan 8.150 nan 0.000 0.442 196 A N -0.454 122.348 122.820 -0.029 0.000 1.930 196 A HA -0.071 4.249 4.320 0.001 0.000 0.217 196 A C 2.462 180.086 177.584 0.066 0.000 1.175 196 A CA 2.115 54.165 52.037 0.021 0.000 0.627 196 A CB -1.015 17.989 19.000 0.007 0.000 0.815 196 A HN 0.721 nan 8.150 nan 0.000 0.443 197 S N -0.187 115.543 115.700 0.051 0.000 2.369 197 S HA -0.191 4.280 4.470 0.001 0.000 0.225 197 S C 1.892 176.565 174.600 0.123 0.000 1.043 197 S CA 2.174 60.415 58.200 0.067 0.000 1.074 197 S CB -0.793 62.424 63.200 0.029 0.000 0.962 197 S HN 0.349 nan 8.310 nan 0.000 0.433 198 V N 2.169 122.154 119.914 0.118 0.000 2.392 198 V HA -0.137 3.984 4.120 0.001 0.000 0.249 198 V C 2.868 179.124 176.094 0.269 0.000 1.059 198 V CA 2.195 64.610 62.300 0.192 0.000 1.051 198 V CB -0.822 31.094 31.823 0.156 0.000 0.658 198 V HN 0.459 nan 8.190 nan 0.000 0.455 199 R N -0.418 120.204 120.500 0.204 0.000 2.092 199 R HA -0.182 4.158 4.340 0.001 0.000 0.231 199 R C 2.347 178.789 176.300 0.236 0.000 1.119 199 R CA 1.593 57.819 56.100 0.209 0.000 0.970 199 R CB -0.169 30.235 30.300 0.174 0.000 0.864 199 R HN 0.628 nan 8.270 nan 0.000 0.440 200 E N 0.033 120.352 120.200 0.199 0.000 2.017 200 E HA -0.255 4.095 4.350 0.001 0.000 0.193 200 E C 1.855 178.583 176.600 0.213 0.000 0.997 200 E CA 1.674 58.180 56.400 0.176 0.000 0.804 200 E CB -0.159 29.622 29.700 0.136 0.000 0.757 200 E HN 0.351 nan 8.360 nan 0.000 0.448 201 H N -1.163 117.998 119.070 0.152 0.000 2.353 201 H HA -0.216 4.341 4.556 0.001 0.000 0.298 201 H C 1.904 177.369 175.328 0.229 0.000 1.103 201 H CA 2.285 58.425 56.048 0.154 0.000 1.293 201 H CB -0.497 29.346 29.762 0.135 0.000 1.372 201 H HN 0.379 nan 8.280 nan 0.000 0.501 202 Y N 0.185 120.588 120.300 0.172 0.000 2.181 202 Y HA -0.249 4.301 4.550 0.001 0.000 0.288 202 Y C 3.043 179.064 175.900 0.202 0.000 1.146 202 Y CA 1.801 60.024 58.100 0.205 0.000 1.164 202 Y CB -0.510 38.047 38.460 0.162 0.000 0.982 202 Y HN 0.394 nan 8.280 nan 0.000 0.515 203 S N -0.192 115.724 115.700 0.359 0.000 2.370 203 S HA -0.218 4.253 4.470 0.001 0.000 0.226 203 S C 1.738 176.421 174.600 0.138 0.000 1.033 203 S CA 1.895 60.245 58.200 0.250 0.000 1.011 203 S CB -0.542 62.770 63.200 0.186 0.000 0.852 203 S HN 0.554 nan 8.310 nan 0.000 0.457 204 D N 1.152 121.588 120.400 0.060 0.000 2.084 204 D HA -0.021 4.620 4.640 0.001 0.000 0.196 204 D C 1.867 178.113 176.300 -0.089 0.000 0.985 204 D CA 1.264 55.254 54.000 -0.016 0.000 0.826 204 D CB -0.497 40.280 40.800 -0.038 0.000 0.978 204 D HN 0.504 nan 8.370 nan 0.000 0.456 205 I N -0.751 119.696 120.570 -0.204 0.000 3.001 205 I HA -0.163 4.007 4.170 0.001 0.000 0.268 205 I C 0.502 176.334 176.117 -0.476 0.000 1.267 205 I CA 0.692 61.769 61.300 -0.372 0.000 1.472 205 I CB 0.142 37.814 38.000 -0.546 0.000 1.089 205 I HN 0.015 nan 8.210 nan 0.000 0.468 206 W N 1.015 122.184 121.300 -0.219 0.000 2.684 206 W HA 0.274 4.934 4.660 0.000 0.000 0.381 206 W C 0.518 176.997 176.519 -0.067 0.000 0.975 206 W CA -0.372 56.874 57.345 -0.166 0.000 1.789 206 W CB 0.274 29.584 29.460 -0.250 0.000 1.161 206 W HN -0.040 nan 8.180 nan 0.000 0.564 207 E N -0.412 119.853 120.200 0.109 0.000 2.883 207 E HA -0.198 4.152 4.350 0.001 0.000 0.271 207 E C 0.205 176.874 176.600 0.113 0.000 1.049 207 E CA 1.290 57.740 56.400 0.083 0.000 0.817 207 E CB -2.254 27.478 29.700 0.052 0.000 1.407 207 E HN 0.353 nan 8.360 nan 0.000 0.434 208 V N -2.485 117.526 119.914 0.162 0.000 3.177 208 V HA 0.737 4.858 4.120 0.001 0.000 0.319 208 V C 0.821 176.997 176.094 0.135 0.000 1.125 208 V CA -0.372 62.016 62.300 0.147 0.000 1.029 208 V CB 2.000 33.929 31.823 0.176 0.000 1.119 208 V HN 0.200 nan 8.190 nan 0.000 0.452 209 S N 0.056 115.821 115.700 0.108 0.000 2.603 209 S HA 0.188 4.659 4.470 0.001 0.000 0.268 209 S C 1.298 175.966 174.600 0.113 0.000 1.317 209 S CA 0.289 58.544 58.200 0.092 0.000 1.012 209 S CB 0.864 64.101 63.200 0.061 0.000 0.926 209 S HN 1.482 nan 8.310 nan 0.000 0.539 210 T N -0.452 114.164 114.554 0.103 0.000 2.833 210 T HA -0.134 4.217 4.350 0.001 0.000 0.269 210 T C 1.252 176.026 174.700 0.124 0.000 1.054 210 T CA 1.530 63.703 62.100 0.122 0.000 1.135 210 T CB -0.711 68.219 68.868 0.104 0.000 0.869 210 T HN 0.705 nan 8.240 nan 0.000 0.466 211 E N 1.461 121.704 120.200 0.071 0.000 2.051 211 E HA -0.079 4.272 4.350 0.001 0.000 0.192 211 E C 2.348 179.005 176.600 0.095 0.000 0.991 211 E CA 1.382 57.807 56.400 0.042 0.000 0.799 211 E CB -0.254 29.437 29.700 -0.015 0.000 0.748 211 E HN 0.671 nan 8.360 nan 0.000 0.449 212 E N -0.152 120.094 120.200 0.076 0.000 2.106 212 E HA -0.152 4.199 4.350 0.001 0.000 0.192 212 E C 1.972 178.584 176.600 0.020 0.000 0.984 212 E CA 0.810 57.245 56.400 0.058 0.000 0.806 212 E CB -0.085 29.653 29.700 0.062 0.000 0.750 212 E HN 0.283 nan 8.360 nan 0.000 0.458 213 A N 0.754 123.595 122.820 0.035 0.000 1.877 213 A HA -0.207 4.113 4.320 0.001 0.000 0.216 213 A C 1.971 179.480 177.584 -0.124 0.000 1.186 213 A CA 1.183 53.131 52.037 -0.149 0.000 0.620 213 A CB -0.856 18.154 19.000 0.017 0.000 0.822 213 A HN 0.406 nan 8.150 nan 0.000 0.443 214 F N 1.268 121.177 119.950 -0.069 0.000 2.065 214 F HA -0.283 4.244 4.527 0.001 0.000 0.298 214 F C 1.779 177.526 175.800 -0.089 0.000 1.112 214 F CA 2.373 60.378 58.000 0.008 0.000 1.212 214 F CB -0.178 38.860 39.000 0.064 0.000 0.975 214 F HN 0.251 nan 8.300 nan 0.000 0.476 215 D N -0.195 120.338 120.400 0.221 0.000 2.218 215 D HA -0.132 4.509 4.640 0.001 0.000 0.204 215 D C 2.334 178.553 176.300 -0.135 0.000 0.976 215 D CA 1.131 55.168 54.000 0.061 0.000 0.853 215 D CB -0.254 40.585 40.800 0.066 0.000 0.939 215 D HN 0.374 nan 8.370 nan 0.000 0.481 216 R N -0.414 119.957 120.500 -0.216 0.000 2.080 216 R HA 0.159 4.499 4.340 0.001 0.000 0.222 216 R C 2.349 178.425 176.300 -0.373 0.000 1.107 216 R CA 0.322 56.246 56.100 -0.293 0.000 0.980 216 R CB -0.021 30.066 30.300 -0.356 0.000 0.879 216 R HN 0.165 nan 8.270 nan 0.000 0.439 217 I N -0.125 120.170 120.570 -0.458 0.000 2.286 217 I HA -0.229 3.942 4.170 0.001 0.000 0.245 217 I C 2.294 178.019 176.117 -0.654 0.000 1.104 217 I CA 1.246 62.257 61.300 -0.481 0.000 1.397 217 I CB -0.163 37.612 38.000 -0.376 0.000 1.072 217 I HN 0.106 nan 8.210 nan 0.000 0.417 218 T N 0.102 114.235 114.554 -0.702 0.000 2.881 218 T HA -0.093 4.257 4.350 0.001 0.000 0.270 218 T C 1.789 176.198 174.700 -0.486 0.000 1.068 218 T CA 1.262 62.912 62.100 -0.750 0.000 1.131 218 T CB -0.118 68.289 68.868 -0.769 0.000 0.871 218 T HN 0.442 nan 8.240 nan 0.000 0.479 219 A N 0.719 123.319 122.820 -0.367 0.000 2.168 219 A HA 0.055 4.376 4.320 0.001 0.000 0.215 219 A C 2.240 179.662 177.584 -0.270 0.000 1.152 219 A CA 0.767 52.649 52.037 -0.259 0.000 0.716 219 A CB -0.282 18.606 19.000 -0.188 0.000 0.794 219 A HN 0.459 nan 8.150 nan 0.000 0.465 220 R N -0.838 119.439 120.500 -0.372 0.000 2.240 220 R HA 0.102 4.443 4.340 0.001 0.000 0.203 220 R C -0.281 175.807 176.300 -0.353 0.000 1.011 220 R CA 0.259 56.156 56.100 -0.339 0.000 1.007 220 R CB 0.076 30.133 30.300 -0.405 0.000 0.911 220 R HN 0.316 nan 8.270 nan 0.000 0.468 221 V N 2.405 122.059 119.914 -0.434 0.000 2.432 221 V HA 0.117 4.237 4.120 0.001 0.000 0.275 221 V C -1.590 174.381 176.094 -0.205 0.000 1.043 221 V CA -1.585 60.509 62.300 -0.344 0.000 0.925 221 V CB 1.563 33.126 31.823 -0.435 0.000 0.985 221 V HN -0.043 nan 8.190 nan 0.000 0.466 222 P HA -0.196 nan 4.420 nan 0.000 0.216 222 P C 1.546 178.794 177.300 -0.088 0.000 1.154 222 P CA 1.517 64.564 63.100 -0.089 0.000 0.865 222 P CB 0.044 31.712 31.700 -0.054 0.000 0.789 223 I N -5.230 115.286 120.570 -0.089 0.000 3.291 223 I HA 0.210 4.380 4.170 0.001 0.000 0.279 223 I C 1.160 177.221 176.117 -0.093 0.000 1.294 223 I CA 0.820 62.077 61.300 -0.073 0.000 1.428 223 I CB -1.221 36.749 38.000 -0.050 0.000 1.070 223 I HN 0.063 nan 8.210 nan 0.000 0.478 224 G N 2.778 111.491 108.800 -0.146 0.000 2.221 224 G HA2 -0.301 3.659 3.960 0.001 0.000 0.265 224 G HA3 -0.301 3.659 3.960 0.001 0.000 0.265 224 G C 0.151 174.944 174.900 -0.180 0.000 1.041 224 G CA 0.549 45.550 45.100 -0.166 0.000 0.807 224 G HN 0.928 nan 8.290 nan 0.000 0.502 225 R N -2.803 117.561 120.500 -0.227 0.000 2.741 225 R HA 0.621 4.962 4.340 0.001 0.000 0.276 225 R C -0.765 175.389 176.300 -0.243 0.000 1.028 225 R CA -1.337 54.639 56.100 -0.207 0.000 0.865 225 R CB 0.655 30.940 30.300 -0.025 0.000 1.268 225 R HN 0.094 nan 8.270 nan 0.000 0.475 226 Y N 0.345 120.560 120.300 -0.142 0.000 2.326 226 Y HA 0.308 4.859 4.550 0.001 0.000 0.333 226 Y C 0.763 176.658 175.900 -0.009 0.000 1.240 226 Y CA -0.352 57.703 58.100 -0.075 0.000 1.365 226 Y CB 1.185 39.608 38.460 -0.061 0.000 1.289 226 Y HN 0.224 nan 8.280 nan 0.000 0.548 227 V N 3.409 123.442 119.914 0.198 0.000 2.811 227 V HA 0.027 4.147 4.120 0.001 0.000 0.302 227 V C 0.042 176.214 176.094 0.130 0.000 1.063 227 V CA -0.711 61.667 62.300 0.131 0.000 1.088 227 V CB 0.823 32.716 31.823 0.116 0.000 0.982 227 V HN 0.622 nan 8.190 nan 0.000 0.485 228 Q N 4.515 124.368 119.800 0.088 0.000 2.222 228 Q HA 0.303 4.643 4.340 0.001 0.000 0.252 228 Q C -1.717 174.312 176.000 0.049 0.000 0.926 228 Q CA -2.089 53.753 55.803 0.066 0.000 0.899 228 Q CB 1.277 30.049 28.738 0.056 0.000 1.250 228 Q HN 0.359 nan 8.270 nan 0.000 0.441 229 P HA -0.211 nan 4.420 nan 0.000 0.216 229 P C 1.354 178.671 177.300 0.028 0.000 1.150 229 P CA 1.927 65.044 63.100 0.028 0.000 0.843 229 P CB 0.181 31.891 31.700 0.018 0.000 0.787 230 S N -0.289 115.427 115.700 0.027 0.000 2.400 230 S HA -0.230 4.241 4.470 0.001 0.000 0.232 230 S C 1.821 176.438 174.600 0.028 0.000 1.025 230 S CA 1.360 59.575 58.200 0.025 0.000 0.993 230 S CB -1.219 61.995 63.200 0.022 0.000 0.808 230 S HN 0.274 nan 8.310 nan 0.000 0.478 231 E N 0.768 120.987 120.200 0.032 0.000 2.152 231 E HA -0.023 4.327 4.350 0.001 0.000 0.192 231 E C 2.124 178.744 176.600 0.033 0.000 0.983 231 E CA 1.072 57.491 56.400 0.031 0.000 0.818 231 E CB -0.306 29.414 29.700 0.032 0.000 0.758 231 E HN 0.433 nan 8.360 nan 0.000 0.467 232 V N 1.523 121.458 119.914 0.035 0.000 2.358 232 V HA -0.246 3.875 4.120 0.001 0.000 0.246 232 V C 2.365 178.480 176.094 0.035 0.000 1.047 232 V CA 1.807 64.128 62.300 0.034 0.000 1.035 232 V CB -0.677 31.165 31.823 0.032 0.000 0.658 232 V HN 0.309 nan 8.190 nan 0.000 0.452 233 A N -0.014 122.825 122.820 0.032 0.000 1.933 233 A HA -0.265 4.056 4.320 0.001 0.000 0.218 233 A C 2.177 179.784 177.584 0.040 0.000 1.175 233 A CA 2.043 54.099 52.037 0.031 0.000 0.628 233 A CB -0.510 18.505 19.000 0.025 0.000 0.814 233 A HN 0.555 nan 8.150 nan 0.000 0.444 234 E N -0.385 119.840 120.200 0.041 0.000 2.118 234 E HA -0.200 4.150 4.350 0.001 0.000 0.195 234 E C 1.917 178.566 176.600 0.082 0.000 0.992 234 E CA 1.681 58.111 56.400 0.051 0.000 0.804 234 E CB -0.315 29.407 29.700 0.036 0.000 0.741 234 E HN 0.633 nan 8.360 nan 0.000 0.458 235 M N -0.824 118.823 119.600 0.079 0.000 2.254 235 M HA -0.081 4.399 4.480 0.001 0.000 0.265 235 M C 1.555 177.934 176.300 0.132 0.000 1.066 235 M CA 0.899 56.274 55.300 0.125 0.000 1.123 235 M CB 0.229 32.884 32.600 0.091 0.000 1.388 235 M HN 0.083 nan 8.290 nan 0.000 0.425 236 V N 0.703 120.661 119.914 0.073 0.000 2.427 236 V HA -0.192 3.929 4.120 0.001 0.000 0.248 236 V C 2.659 178.771 176.094 0.031 0.000 1.051 236 V CA 1.768 64.093 62.300 0.041 0.000 1.048 236 V CB -1.448 30.392 31.823 0.027 0.000 0.666 236 V HN 0.618 nan 8.190 nan 0.000 0.456 237 A N -0.458 122.393 122.820 0.052 0.000 1.933 237 A HA -0.263 4.058 4.320 0.001 0.000 0.218 237 A C 2.178 179.796 177.584 0.058 0.000 1.175 237 A CA 2.102 54.165 52.037 0.043 0.000 0.628 237 A CB -0.729 18.301 19.000 0.050 0.000 0.814 237 A HN 0.695 nan 8.150 nan 0.000 0.444 238 Y N 0.508 120.808 120.300 -0.002 0.000 2.163 238 Y HA -0.087 4.464 4.550 0.001 0.000 0.288 238 Y C 1.781 177.679 175.900 -0.003 0.000 1.136 238 Y CA 1.696 59.794 58.100 -0.002 0.000 1.147 238 Y CB -0.450 38.008 38.460 -0.002 0.000 0.987 238 Y HN 0.171 nan 8.280 nan 0.000 0.509 239 L N 0.660 121.652 121.223 -0.384 0.000 2.191 239 L HA -0.157 4.184 4.340 0.001 0.000 0.212 239 L C 2.214 178.908 176.870 -0.293 0.000 1.103 239 L CA 1.636 56.207 54.840 -0.447 0.000 0.769 239 L CB -0.632 41.329 42.059 -0.164 0.000 0.908 239 L HN 0.502 nan 8.230 nan 0.000 0.438 240 I N -3.281 117.181 120.570 -0.179 0.000 3.793 240 I HA 0.274 4.444 4.170 0.001 0.000 0.315 240 I C 1.254 177.305 176.117 -0.111 0.000 1.275 240 I CA -0.206 61.024 61.300 -0.115 0.000 1.214 240 I CB -0.588 37.375 38.000 -0.062 0.000 1.018 240 I HN -0.050 nan 8.210 nan 0.000 0.439 241 G N 1.894 110.606 108.800 -0.146 0.000 2.580 241 G HA2 0.401 4.361 3.960 0.001 0.000 0.278 241 G HA3 0.401 4.361 3.960 0.001 0.000 0.278 241 G C -1.789 173.049 174.900 -0.103 0.000 1.212 241 G CA -0.850 44.190 45.100 -0.098 0.000 0.939 241 G HN 0.075 nan 8.290 nan 0.000 0.513 242 P HA 0.029 nan 4.420 nan 0.000 0.219 242 P C 1.876 179.152 177.300 -0.041 0.000 1.154 242 P CA 1.134 64.207 63.100 -0.045 0.000 0.826 242 P CB 0.041 31.727 31.700 -0.023 0.000 0.795 243 G N 0.277 109.063 108.800 -0.022 0.000 2.535 243 G HA2 -0.093 3.868 3.960 0.001 0.000 0.218 243 G HA3 -0.093 3.868 3.960 0.001 0.000 0.218 243 G C 1.321 176.211 174.900 -0.017 0.000 1.122 243 G CA 0.679 45.785 45.100 0.010 0.000 0.769 243 G HN 0.411 nan 8.290 nan 0.000 0.549 244 A N 0.046 122.787 122.820 -0.131 0.000 2.423 244 A HA 0.706 5.026 4.320 0.001 0.000 0.246 244 A C 2.246 179.753 177.584 -0.128 0.000 1.278 244 A CA 0.977 52.884 52.037 -0.218 0.000 0.903 244 A CB -0.031 18.628 19.000 -0.568 0.000 0.997 244 A HN 0.456 nan 8.150 nan 0.000 0.510 245 A N -0.117 122.657 122.820 -0.078 0.000 2.070 245 A HA 0.167 4.488 4.320 0.001 0.000 0.220 245 A C 2.133 179.695 177.584 -0.036 0.000 1.159 245 A CA 1.629 53.633 52.037 -0.054 0.000 0.656 245 A CB -0.415 18.563 19.000 -0.038 0.000 0.800 245 A HN 1.026 nan 8.150 nan 0.000 0.453 246 A N -0.790 122.017 122.820 -0.021 0.000 2.169 246 A HA 0.384 4.705 4.320 0.001 0.000 0.212 246 A C 0.698 178.280 177.584 -0.003 0.000 1.153 246 A CA 0.383 52.416 52.037 -0.006 0.000 0.756 246 A CB -0.178 18.828 19.000 0.010 0.000 0.813 246 A HN 0.263 nan 8.150 nan 0.000 0.471 247 V N 0.862 120.768 119.914 -0.014 0.000 2.368 247 V HA 0.513 4.634 4.120 0.001 0.000 0.266 247 V C 0.172 176.251 176.094 -0.025 0.000 1.045 247 V CA 0.156 62.453 62.300 -0.005 0.000 0.899 247 V CB 0.567 32.393 31.823 0.004 0.000 1.006 247 V HN 0.330 nan 8.190 nan 0.000 0.470 248 T N 3.365 117.909 114.554 -0.017 0.000 2.853 248 T HA 0.589 4.940 4.350 0.001 0.000 0.311 248 T C 0.214 174.901 174.700 -0.022 0.000 1.307 248 T CA 0.566 62.651 62.100 -0.026 0.000 1.019 248 T CB 1.562 70.410 68.868 -0.032 0.000 1.264 248 T HN 1.871 nan 8.240 nan 0.000 0.497 249 A N 2.101 124.902 122.820 -0.031 0.000 2.860 249 A HA -0.107 4.214 4.320 0.001 0.000 0.267 249 A C 0.200 177.774 177.584 -0.016 0.000 1.421 249 A CA 1.149 53.167 52.037 -0.032 0.000 0.831 249 A CB -1.924 17.057 19.000 -0.032 0.000 1.041 249 A HN 0.649 nan 8.150 nan 0.000 0.623 250 Q N -1.114 118.679 119.800 -0.011 0.000 2.241 250 Q HA 0.766 5.107 4.340 0.001 0.000 0.262 250 Q C -0.118 175.873 176.000 -0.014 0.000 1.014 250 Q CA 0.213 56.014 55.803 -0.004 0.000 0.885 250 Q CB 1.934 30.678 28.738 0.010 0.000 1.311 250 Q HN 1.275 nan 8.270 nan 0.000 0.461 251 A N 2.289 125.092 122.820 -0.028 0.000 2.340 251 A HA 0.632 4.953 4.320 0.001 0.000 0.297 251 A C -0.845 176.702 177.584 -0.062 0.000 1.195 251 A CA -0.553 51.453 52.037 -0.053 0.000 0.769 251 A CB 0.412 19.358 19.000 -0.089 0.000 1.163 251 A HN 0.571 nan 8.150 nan 0.000 0.472 252 L N 2.410 123.611 121.223 -0.036 0.000 2.317 252 L HA 0.407 4.748 4.340 0.001 0.000 0.281 252 L C -0.070 176.777 176.870 -0.038 0.000 1.024 252 L CA -0.570 54.255 54.840 -0.025 0.000 0.810 252 L CB 1.786 43.859 42.059 0.023 0.000 1.240 252 L HN 0.752 nan 8.230 nan 0.000 0.427 253 N N 1.674 120.345 118.700 -0.047 0.000 2.438 253 N HA 0.392 5.133 4.740 0.001 0.000 0.282 253 N C -1.033 174.468 175.510 -0.014 0.000 1.037 253 N CA -0.559 52.466 53.050 -0.043 0.000 0.942 253 N CB 2.237 40.688 38.487 -0.059 0.000 1.136 253 N HN 0.207 nan 8.380 nan 0.000 0.481 254 V N 2.171 122.085 119.914 0.000 0.000 2.276 254 V HA 0.190 4.311 4.120 0.001 0.000 0.268 254 V C 0.345 176.458 176.094 0.031 0.000 1.032 254 V CA -0.635 61.674 62.300 0.015 0.000 0.810 254 V CB -0.024 31.813 31.823 0.023 0.000 1.060 254 V HN 1.013 nan 8.190 nan 0.000 0.446 255 C N -0.165 119.155 119.300 0.033 0.000 3.596 255 C HA 0.604 5.065 4.460 0.001 0.000 0.268 255 C C 1.486 176.513 174.990 0.060 0.000 1.912 255 C CA -0.193 58.864 59.018 0.064 0.000 1.721 255 C CB -0.333 27.439 27.740 0.054 0.000 3.328 255 C HN 1.270 nan 8.230 nan 0.000 0.500 256 G N 0.996 109.813 108.800 0.029 0.000 2.203 256 G HA2 0.243 4.204 3.960 0.001 0.000 0.263 256 G HA3 0.243 4.204 3.960 0.001 0.000 0.263 256 G C 1.326 176.220 174.900 -0.010 0.000 1.012 256 G CA 1.090 46.190 45.100 0.001 0.000 0.749 256 G HN 2.423 nan 8.290 nan 0.000 0.512 257 G N -1.696 107.106 108.800 0.003 0.000 2.176 257 G HA2 -0.247 3.713 3.960 0.001 0.000 0.232 257 G HA3 -0.247 3.713 3.960 0.001 0.000 0.232 257 G C 1.131 176.039 174.900 0.014 0.000 0.986 257 G CA 0.805 45.905 45.100 0.001 0.000 0.643 257 G HN 1.053 nan 8.290 nan 0.000 0.522 258 L N 0.781 122.025 121.223 0.036 0.000 2.093 258 L HA 0.161 4.501 4.340 0.001 0.000 0.208 258 L C 2.002 178.911 176.870 0.063 0.000 1.085 258 L CA 1.650 56.532 54.840 0.070 0.000 0.755 258 L CB -0.688 41.464 42.059 0.154 0.000 0.904 258 L HN 0.418 nan 8.230 nan 0.000 0.435 259 G N -0.397 108.425 108.800 0.037 0.000 2.403 259 G HA2 0.026 3.986 3.960 0.001 0.000 0.259 259 G HA3 0.026 3.986 3.960 0.001 0.000 0.259 259 G C 0.359 175.281 174.900 0.037 0.000 1.244 259 G CA -0.398 44.708 45.100 0.010 0.000 0.849 259 G HN 0.253 nan 8.290 nan 0.000 0.532 260 N N 0.084 118.843 118.700 0.098 0.000 2.236 260 N HA 0.148 4.889 4.740 0.001 0.000 0.196 260 N C -0.273 175.381 175.510 0.241 0.000 1.114 260 N CA 0.220 53.359 53.050 0.147 0.000 0.859 260 N CB 0.308 38.887 38.487 0.154 0.000 0.982 260 N HN 0.800 nan 8.380 nan 0.000 0.493 261 Y N 0.000 120.306 120.300 0.011 0.000 2.660 261 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 261 Y CA 0.000 58.104 58.100 0.006 0.000 1.940 261 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 261 Y HN 0.000 nan 8.280 nan 0.000 0.758