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 1n3w_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YXXGXXDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDEA LKDAQTRITK 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.564 176.600 -0.060 0.000 0.988 1 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 1 K CB 0.000 32.473 32.500 -0.044 0.000 1.064 2 I N 2.837 123.367 120.570 -0.066 0.000 2.297 2 I HA 0.089 4.259 4.170 -0.000 0.000 0.291 2 I C 0.311 176.395 176.117 -0.055 0.000 1.033 2 I CA -0.336 60.920 61.300 -0.074 0.000 1.253 2 I CB 1.001 38.948 38.000 -0.088 0.000 1.396 2 I HN 0.494 nan 8.210 nan 0.000 0.476 3 E N 6.641 126.813 120.200 -0.048 0.000 2.376 3 E HA 0.073 4.423 4.350 -0.000 0.000 0.266 3 E C -0.303 176.276 176.600 -0.035 0.000 1.009 3 E CA -0.493 55.885 56.400 -0.036 0.000 0.902 3 E CB 1.221 30.904 29.700 -0.029 0.000 0.972 3 E HN 0.461 nan 8.360 nan 0.000 0.439 4 E N 2.704 122.888 120.200 -0.027 0.000 2.319 4 E HA 0.261 4.611 4.350 -0.000 0.000 0.268 4 E C 0.569 177.160 176.600 -0.014 0.000 1.050 4 E CA 0.265 56.653 56.400 -0.021 0.000 0.878 4 E CB 1.201 30.891 29.700 -0.016 0.000 1.066 4 E HN 0.868 nan 8.360 nan 0.000 0.406 5 G N 3.241 112.036 108.800 -0.007 0.000 2.201 5 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.212 5 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.212 5 G C -0.069 174.834 174.900 0.005 0.000 0.994 5 G CA 0.425 45.525 45.100 -0.000 0.000 0.644 5 G HN 0.692 nan 8.290 nan 0.000 0.508 6 K N -0.869 119.528 120.400 -0.005 0.000 2.507 6 K HA 0.851 5.171 4.320 -0.000 0.000 0.284 6 K C -1.343 175.229 176.600 -0.047 0.000 1.038 6 K CA -1.268 55.012 56.287 -0.011 0.000 0.903 6 K CB 1.398 33.887 32.500 -0.018 0.000 1.531 6 K HN 0.189 nan 8.250 nan 0.000 0.430 7 L N 1.574 122.743 121.223 -0.089 0.000 2.376 7 L HA 0.467 4.807 4.340 -0.000 0.000 0.275 7 L C -1.172 175.598 176.870 -0.168 0.000 0.987 7 L CA -1.276 53.462 54.840 -0.170 0.000 0.828 7 L CB 2.202 44.067 42.059 -0.325 0.000 1.249 7 L HN 0.378 nan 8.230 nan 0.000 0.409 8 V N 4.834 124.659 119.914 -0.148 0.000 2.370 8 V HA 0.482 4.601 4.120 -0.000 0.000 0.283 8 V C 0.219 176.241 176.094 -0.122 0.000 1.023 8 V CA -0.273 61.962 62.300 -0.109 0.000 0.857 8 V CB 1.816 33.576 31.823 -0.105 0.000 0.985 8 V HN 0.509 nan 8.190 nan 0.000 0.443 9 I N 3.265 123.824 120.570 -0.018 0.000 2.750 9 I HA 0.551 4.721 4.170 -0.000 0.000 0.308 9 I C -1.044 175.291 176.117 0.364 0.000 1.016 9 I CA -0.606 60.751 61.300 0.095 0.000 1.098 9 I CB 2.310 40.374 38.000 0.106 0.000 1.279 9 I HN 0.485 nan 8.210 nan 0.000 0.454 10 W N 5.112 126.478 121.300 0.111 0.000 2.839 10 W HA 0.711 5.371 4.660 -0.000 0.000 0.334 10 W C -0.837 175.798 176.519 0.193 0.000 1.064 10 W CA -0.872 56.528 57.345 0.091 0.000 1.236 10 W CB 1.555 31.042 29.460 0.044 0.000 1.405 10 W HN 0.183 nan 8.180 nan 0.000 0.478 11 I N 2.898 123.637 120.570 0.280 0.000 2.918 11 I HA 0.305 4.475 4.170 -0.000 0.000 0.301 11 I C -0.521 175.666 176.117 0.118 0.000 1.312 11 I CA -0.785 60.627 61.300 0.188 0.000 1.007 11 I CB 1.811 39.780 38.000 -0.051 0.000 1.281 11 I HN 0.283 nan 8.210 nan 0.000 0.440 12 N N 3.170 121.908 118.700 0.063 0.000 2.492 12 N HA 0.190 4.930 4.740 -0.000 0.000 0.260 12 N C 1.117 176.594 175.510 -0.055 0.000 1.215 12 N CA 1.245 54.284 53.050 -0.019 0.000 0.923 12 N CB 1.481 39.825 38.487 -0.239 0.000 1.092 12 N HN 0.748 nan 8.380 nan 0.000 0.448 13 G N 1.300 110.047 108.800 -0.088 0.000 2.501 13 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 13 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 13 G C 0.704 175.558 174.900 -0.077 0.000 1.114 13 G CA 1.093 46.115 45.100 -0.130 0.000 0.757 13 G HN 0.835 nan 8.290 nan 0.000 0.559 14 D N -0.567 119.695 120.400 -0.231 0.000 2.340 14 D HA 0.069 4.708 4.640 -0.000 0.000 0.220 14 D C 0.837 177.004 176.300 -0.222 0.000 1.039 14 D CA 0.193 54.021 54.000 -0.286 0.000 0.866 14 D CB 0.207 40.644 40.800 -0.606 0.000 0.913 14 D HN 0.029 nan 8.370 nan 0.000 0.523 15 K N 0.270 120.561 120.400 -0.180 0.000 2.139 15 K HA 0.516 4.836 4.320 -0.000 0.000 0.243 15 K C 0.784 177.293 176.600 -0.152 0.000 0.983 15 K CA -0.782 55.421 56.287 -0.140 0.000 0.890 15 K CB 1.181 33.581 32.500 -0.166 0.000 1.090 15 K HN 0.023 nan 8.250 nan 0.000 0.445 16 G N 2.113 110.823 108.800 -0.150 0.000 3.003 16 G HA2 0.043 4.003 3.960 -0.000 0.000 0.266 16 G HA3 0.043 4.003 3.960 -0.000 0.000 0.266 16 G C 0.728 175.522 174.900 -0.176 0.000 0.755 16 G CA -0.102 44.867 45.100 -0.217 0.000 2.061 16 G HN 0.609 nan 8.290 nan 0.000 0.599 17 Y N -0.632 119.628 120.300 -0.067 0.000 2.497 17 Y HA -0.054 4.496 4.550 -0.000 0.000 0.292 17 Y C 1.939 177.842 175.900 0.004 0.000 1.137 17 Y CA 0.807 58.886 58.100 -0.036 0.000 1.285 17 Y CB -0.557 37.921 38.460 0.030 0.000 0.991 17 Y HN 0.439 nan 8.280 nan 0.000 0.556 18 N N 0.433 119.101 118.700 -0.053 0.000 2.290 18 N HA -0.018 4.722 4.740 -0.000 0.000 0.179 18 N C 2.159 177.684 175.510 0.026 0.000 1.016 18 N CA 0.579 53.653 53.050 0.039 0.000 0.871 18 N CB -0.325 38.129 38.487 -0.055 0.000 0.987 18 N HN 0.529 nan 8.380 nan 0.000 0.431 19 G N 1.184 109.969 108.800 -0.026 0.000 2.422 19 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 19 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 19 G C 1.453 176.372 174.900 0.032 0.000 1.140 19 G CA 0.299 45.398 45.100 -0.001 0.000 0.775 19 G HN 0.125 nan 8.290 nan 0.000 0.545 20 L N 1.125 122.369 121.223 0.035 0.000 2.072 20 L HA 0.296 4.636 4.340 -0.000 0.000 0.205 20 L C 3.066 180.020 176.870 0.139 0.000 1.079 20 L CA 1.915 56.799 54.840 0.074 0.000 0.752 20 L CB -0.659 41.405 42.059 0.009 0.000 0.906 20 L HN 0.200 nan 8.230 nan 0.000 0.436 21 A N -0.578 122.317 122.820 0.124 0.000 1.892 21 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 21 A C 2.135 179.799 177.584 0.133 0.000 1.188 21 A CA 2.021 54.133 52.037 0.126 0.000 0.631 21 A CB -0.749 18.326 19.000 0.125 0.000 0.822 21 A HN 0.607 nan 8.150 nan 0.000 0.447 22 E N -0.494 119.773 120.200 0.112 0.000 2.086 22 E HA -0.188 4.162 4.350 -0.000 0.000 0.200 22 E C 1.970 178.658 176.600 0.147 0.000 1.012 22 E CA 1.606 58.071 56.400 0.107 0.000 0.812 22 E CB -0.397 29.348 29.700 0.075 0.000 0.743 22 E HN 0.423 nan 8.360 nan 0.000 0.453 23 V N 0.717 120.729 119.914 0.163 0.000 2.490 23 V HA -0.196 3.923 4.120 -0.000 0.000 0.250 23 V C 2.301 178.616 176.094 0.367 0.000 1.061 23 V CA 1.900 64.329 62.300 0.214 0.000 1.064 23 V CB -0.844 31.070 31.823 0.151 0.000 0.670 23 V HN 0.415 nan 8.190 nan 0.000 0.461 24 G N -0.333 108.683 108.800 0.360 0.000 2.422 24 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 24 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 24 G C 1.648 176.716 174.900 0.280 0.000 1.140 24 G CA 0.661 45.969 45.100 0.346 0.000 0.775 24 G HN 0.468 nan 8.290 nan 0.000 0.545 25 K N 0.799 121.325 120.400 0.209 0.000 2.032 25 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 25 K C 2.385 179.098 176.600 0.187 0.000 1.048 25 K CA 1.639 58.024 56.287 0.163 0.000 0.927 25 K CB -0.138 32.436 32.500 0.123 0.000 0.712 25 K HN 0.471 nan 8.250 nan 0.000 0.441 26 K N -0.002 120.538 120.400 0.233 0.000 2.555 26 K HA -0.085 4.235 4.320 -0.000 0.000 0.193 26 K C 1.583 178.402 176.600 0.365 0.000 1.032 26 K CA 0.891 57.333 56.287 0.257 0.000 1.004 26 K CB -0.066 32.583 32.500 0.249 0.000 0.804 26 K HN 0.041 nan 8.250 nan 0.000 0.496 27 F N 1.939 121.973 119.950 0.140 0.000 2.317 27 F HA 0.130 4.656 4.527 -0.000 0.000 0.293 27 F C 2.090 177.856 175.800 -0.056 0.000 1.085 27 F CA 0.726 58.637 58.000 -0.148 0.000 1.390 27 F CB 0.202 39.090 39.000 -0.186 0.000 1.077 27 F HN 0.097 nan 8.300 nan 0.000 0.517 28 E N 0.148 120.396 120.200 0.080 0.000 2.347 28 E HA -0.194 4.155 4.350 -0.000 0.000 0.196 28 E C 2.006 178.589 176.600 -0.028 0.000 1.008 28 E CA 0.576 56.975 56.400 -0.001 0.000 0.852 28 E CB 0.018 29.759 29.700 0.069 0.000 0.783 28 E HN 0.370 nan 8.360 nan 0.000 0.505 29 K N 0.103 120.513 120.400 0.016 0.000 2.186 29 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 29 K C 0.697 177.296 176.600 -0.002 0.000 1.052 29 K CA 1.218 57.519 56.287 0.023 0.000 0.965 29 K CB 0.397 32.935 32.500 0.063 0.000 0.746 29 K HN -0.004 nan 8.250 nan 0.000 0.457 30 D N -1.037 119.353 120.400 -0.017 0.000 2.360 30 D HA -0.008 4.631 4.640 -0.000 0.000 0.210 30 D C 0.961 177.177 176.300 -0.140 0.000 1.047 30 D CA 0.595 54.583 54.000 -0.019 0.000 0.854 30 D CB 1.095 41.972 40.800 0.128 0.000 0.936 30 D HN 0.091 nan 8.370 nan 0.000 0.514 31 T N -2.272 112.120 114.554 -0.269 0.000 3.098 31 T HA 0.341 4.691 4.350 -0.000 0.000 0.256 31 T C 1.339 175.920 174.700 -0.198 0.000 0.921 31 T CA 0.977 62.884 62.100 -0.322 0.000 0.916 31 T CB 0.407 68.842 68.868 -0.722 0.000 1.246 31 T HN 0.159 nan 8.240 nan 0.000 0.511 32 G N 1.334 110.039 108.800 -0.159 0.000 2.213 32 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.236 32 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.236 32 G C -0.109 174.759 174.900 -0.054 0.000 0.991 32 G CA 0.065 45.118 45.100 -0.078 0.000 0.629 32 G HN 0.509 nan 8.290 nan 0.000 0.517 33 I N 3.555 124.080 120.570 -0.076 0.000 2.337 33 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 33 I C 1.015 177.184 176.117 0.087 0.000 1.046 33 I CA -0.970 60.343 61.300 0.021 0.000 1.324 33 I CB 1.094 39.153 38.000 0.100 0.000 1.409 33 I HN 0.218 nan 8.210 nan 0.000 0.494 34 K N 6.002 126.434 120.400 0.054 0.000 2.219 34 K HA 0.508 4.828 4.320 -0.000 0.000 0.258 34 K C -0.731 175.889 176.600 0.033 0.000 1.008 34 K CA -0.449 55.869 56.287 0.052 0.000 0.928 34 K CB 1.150 33.665 32.500 0.025 0.000 0.983 34 K HN 0.268 nan 8.250 nan 0.000 0.484 35 V N 1.516 121.438 119.914 0.012 0.000 2.531 35 V HA 0.215 4.335 4.120 -0.000 0.000 0.301 35 V C -0.650 175.417 176.094 -0.046 0.000 1.034 35 V CA -0.810 61.445 62.300 -0.075 0.000 0.865 35 V CB 1.967 33.691 31.823 -0.164 0.000 0.995 35 V HN 0.871 nan 8.190 nan 0.000 0.424 36 T N 4.461 118.983 114.554 -0.054 0.000 2.756 36 T HA 0.525 4.875 4.350 -0.000 0.000 0.290 36 T C -0.289 174.412 174.700 0.001 0.000 0.985 36 T CA -0.313 61.778 62.100 -0.016 0.000 0.955 36 T CB 1.342 70.208 68.868 -0.005 0.000 0.930 36 T HN 0.345 nan 8.240 nan 0.000 0.451 37 V N 4.749 124.673 119.914 0.016 0.000 2.370 37 V HA 0.437 4.557 4.120 -0.000 0.000 0.283 37 V C 0.115 176.196 176.094 -0.022 0.000 1.023 37 V CA -0.660 61.665 62.300 0.042 0.000 0.857 37 V CB 1.244 33.110 31.823 0.071 0.000 0.985 37 V HN 0.844 nan 8.190 nan 0.000 0.443 38 E N 3.037 123.229 120.200 -0.013 0.000 2.336 38 E HA 0.634 4.984 4.350 -0.000 0.000 0.267 38 E C -1.332 175.051 176.600 -0.362 0.000 0.906 38 E CA -0.875 55.359 56.400 -0.277 0.000 0.781 38 E CB 2.326 31.913 29.700 -0.188 0.000 1.261 38 E HN 0.978 nan 8.360 nan 0.000 0.436 39 H N -1.306 117.524 119.070 -0.400 0.000 2.429 39 H HA 0.317 4.873 4.556 -0.000 0.000 0.231 39 H C -2.746 172.344 175.328 -0.395 0.000 1.416 39 H CA -2.170 53.641 56.048 -0.395 0.000 1.443 39 H CB -0.359 29.131 29.762 -0.454 0.000 1.591 39 H HN 0.182 nan 8.280 nan 0.000 0.507 40 P HA 0.106 nan 4.420 nan 0.000 0.274 40 P C -0.327 176.807 177.300 -0.277 0.000 1.231 40 P CA -0.328 62.507 63.100 -0.443 0.000 0.790 40 P CB 1.571 32.830 31.700 -0.735 0.000 0.951 41 D N 1.689 121.977 120.400 -0.187 0.000 2.423 41 D HA -0.022 4.618 4.640 -0.000 0.000 0.238 41 D C 0.317 176.538 176.300 -0.132 0.000 1.142 41 D CA 0.256 54.186 54.000 -0.117 0.000 0.884 41 D CB 0.301 41.051 40.800 -0.082 0.000 1.199 41 D HN 0.235 nan 8.370 nan 0.000 0.438 42 K N 0.539 120.887 120.400 -0.087 0.000 3.177 42 K HA -0.214 4.106 4.320 -0.000 0.000 0.266 42 K C 1.108 177.606 176.600 -0.170 0.000 0.937 42 K CA 0.113 56.332 56.287 -0.113 0.000 0.702 42 K CB -1.700 30.748 32.500 -0.087 0.000 1.365 42 K HN 0.434 nan 8.250 nan 0.000 0.466 43 L N -0.552 120.565 121.223 -0.177 0.000 2.191 43 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 43 L C 2.042 178.836 176.870 -0.126 0.000 1.103 43 L CA 1.927 56.663 54.840 -0.173 0.000 0.769 43 L CB -0.451 41.528 42.059 -0.133 0.000 0.908 43 L HN 0.415 nan 8.230 nan 0.000 0.438 44 E N 0.706 120.612 120.200 -0.490 0.000 2.338 44 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 44 E C 1.399 177.843 176.600 -0.260 0.000 1.007 44 E CA 1.503 57.487 56.400 -0.693 0.000 0.849 44 E CB -0.234 28.366 29.700 -1.834 0.000 0.774 44 E HN 0.832 nan 8.360 nan 0.000 0.506 45 E N 0.085 120.174 120.200 -0.186 0.000 2.244 45 E HA 0.030 4.380 4.350 -0.000 0.000 0.196 45 E C 1.793 178.369 176.600 -0.040 0.000 0.939 45 E CA 0.019 56.366 56.400 -0.089 0.000 0.884 45 E CB 0.239 29.884 29.700 -0.092 0.000 0.850 45 E HN -0.037 nan 8.360 nan 0.000 0.481 46 K N 1.058 121.449 120.400 -0.015 0.000 2.009 46 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 46 K C 1.693 178.386 176.600 0.155 0.000 1.049 46 K CA 1.036 57.359 56.287 0.060 0.000 0.929 46 K CB -0.635 31.881 32.500 0.026 0.000 0.714 46 K HN 0.027 nan 8.250 nan 0.000 0.440 47 F N 1.714 121.739 119.950 0.125 0.000 2.045 47 F HA -0.206 4.321 4.527 -0.000 0.000 0.297 47 F C -1.141 174.504 175.800 -0.259 0.000 1.114 47 F CA 1.500 59.459 58.000 -0.068 0.000 1.207 47 F CB -1.340 37.496 39.000 -0.272 0.000 0.964 47 F HN 0.107 nan 8.300 nan 0.000 0.486 48 P HA -0.187 nan 4.420 nan 0.000 0.219 48 P C 1.257 178.357 177.300 -0.333 0.000 1.146 48 P CA 2.005 64.834 63.100 -0.452 0.000 0.808 48 P CB -0.192 31.430 31.700 -0.130 0.000 0.779 49 Q N -0.474 119.193 119.800 -0.223 0.000 1.941 49 Q HA -0.102 4.238 4.340 -0.000 0.000 0.201 49 Q C 2.239 178.121 176.000 -0.195 0.000 0.982 49 Q CA 1.930 57.638 55.803 -0.159 0.000 0.839 49 Q CB -1.221 27.464 28.738 -0.088 0.000 0.904 49 Q HN 0.191 nan 8.270 nan 0.000 0.427 50 V N -0.700 119.103 119.914 -0.186 0.000 2.295 50 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 50 V C 2.274 178.180 176.094 -0.313 0.000 1.049 50 V CA 1.831 64.016 62.300 -0.192 0.000 1.024 50 V CB -1.474 30.280 31.823 -0.114 0.000 0.648 50 V HN 0.343 nan 8.190 nan 0.000 0.447 51 A N 0.485 122.974 122.820 -0.552 0.000 2.131 51 A HA 0.145 4.465 4.320 -0.000 0.000 0.220 51 A C 2.357 179.684 177.584 -0.429 0.000 1.158 51 A CA 1.952 53.592 52.037 -0.662 0.000 0.665 51 A CB -0.829 17.314 19.000 -1.428 0.000 0.795 51 A HN 0.991 nan 8.150 nan 0.000 0.460 52 A N -0.450 122.166 122.820 -0.341 0.000 2.016 52 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 52 A C 2.169 179.656 177.584 -0.163 0.000 1.162 52 A CA 1.877 53.781 52.037 -0.223 0.000 0.662 52 A CB -0.804 18.088 19.000 -0.180 0.000 0.812 52 A HN 0.726 nan 8.150 nan 0.000 0.450 53 T N -4.672 109.786 114.554 -0.159 0.000 3.107 53 T HA 0.422 4.772 4.350 -0.000 0.000 0.249 53 T C 1.174 175.804 174.700 -0.117 0.000 1.096 53 T CA 0.989 63.019 62.100 -0.117 0.000 1.012 53 T CB 0.153 68.961 68.868 -0.099 0.000 0.977 53 T HN 1.612 nan 8.240 nan 0.000 0.527 54 G N 0.694 109.404 108.800 -0.150 0.000 2.130 54 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.216 54 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.216 54 G C -0.400 174.416 174.900 -0.140 0.000 0.999 54 G CA 0.030 45.050 45.100 -0.134 0.000 0.686 54 G HN 0.575 nan 8.290 nan 0.000 0.515 55 D N -0.527 119.769 120.400 -0.173 0.000 2.666 55 D HA 0.693 5.333 4.640 -0.000 0.000 0.252 55 D C 0.883 177.039 176.300 -0.239 0.000 1.143 55 D CA 0.664 54.565 54.000 -0.165 0.000 1.096 55 D CB 1.586 42.312 40.800 -0.123 0.000 1.260 55 D HN 1.340 nan 8.370 nan 0.000 0.633 56 G N 0.398 109.051 108.800 -0.245 0.000 2.526 56 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.250 56 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.250 56 G C -2.848 171.748 174.900 -0.506 0.000 1.289 56 G CA -0.852 43.987 45.100 -0.434 0.000 0.947 56 G HN 0.383 nan 8.290 nan 0.000 0.517 57 P HA 0.294 nan 4.420 nan 0.000 0.274 57 P C -0.030 177.069 177.300 -0.335 0.000 1.237 57 P CA -0.072 62.606 63.100 -0.704 0.000 0.793 57 P CB 0.961 31.965 31.700 -1.159 0.000 0.977 58 D N 0.419 120.675 120.400 -0.241 0.000 2.123 58 D HA -0.004 4.636 4.640 -0.000 0.000 0.200 58 D C 0.892 177.110 176.300 -0.137 0.000 0.976 58 D CA 1.368 55.277 54.000 -0.152 0.000 0.831 58 D CB 0.387 41.105 40.800 -0.136 0.000 0.974 58 D HN 0.411 nan 8.370 nan 0.000 0.469 59 I N -0.376 120.097 120.570 -0.162 0.000 2.498 59 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 59 I C -1.578 174.448 176.117 -0.152 0.000 1.032 59 I CA -0.968 60.249 61.300 -0.137 0.000 1.073 59 I CB 2.373 40.320 38.000 -0.090 0.000 1.251 59 I HN -0.307 nan 8.210 nan 0.000 0.426 60 I N 7.094 127.509 120.570 -0.259 0.000 2.404 60 I HA 0.552 4.722 4.170 -0.000 0.000 0.293 60 I C -1.786 174.350 176.117 0.033 0.000 0.992 60 I CA -0.277 60.877 61.300 -0.244 0.000 1.149 60 I CB 1.352 38.746 38.000 -1.009 0.000 1.315 60 I HN 0.502 nan 8.210 nan 0.000 0.446 61 F N 7.673 127.748 119.950 0.208 0.000 2.427 61 F HA 0.611 5.138 4.527 -0.000 0.000 0.346 61 F C -0.443 175.630 175.800 0.455 0.000 1.120 61 F CA 0.097 58.285 58.000 0.313 0.000 1.033 61 F CB 1.169 40.289 39.000 0.199 0.000 1.126 61 F HN 0.479 nan 8.300 nan 0.000 0.462 62 W N 2.132 123.715 121.300 0.472 0.000 2.986 62 W HA 0.564 5.224 4.660 -0.000 0.000 0.345 62 W C -1.471 175.252 176.519 0.340 0.000 1.191 62 W CA -1.223 56.325 57.345 0.339 0.000 1.170 62 W CB 1.206 30.839 29.460 0.289 0.000 1.438 62 W HN 0.631 nan 8.180 nan 0.000 0.567 63 A N 1.222 123.927 122.820 -0.192 0.000 2.466 63 A HA 0.092 4.412 4.320 -0.000 0.000 0.238 63 A C 0.971 178.734 177.584 0.298 0.000 1.074 63 A CA 1.089 53.120 52.037 -0.009 0.000 0.774 63 A CB -0.094 18.788 19.000 -0.197 0.000 1.015 63 A HN 0.842 nan 8.150 nan 0.000 0.498 64 H N 0.455 119.577 119.070 0.088 0.000 2.489 64 H HA -0.146 4.410 4.556 -0.000 0.000 0.293 64 H C 1.202 176.659 175.328 0.214 0.000 1.066 64 H CA 1.405 57.483 56.048 0.050 0.000 1.305 64 H CB -0.110 29.601 29.762 -0.086 0.000 1.386 64 H HN 0.752 nan 8.280 nan 0.000 0.551 65 D N 1.230 121.309 120.400 -0.536 0.000 2.221 65 D HA -0.207 4.433 4.640 -0.000 0.000 0.204 65 D C 1.604 177.877 176.300 -0.044 0.000 0.982 65 D CA 0.832 54.659 54.000 -0.287 0.000 0.857 65 D CB -0.213 40.522 40.800 -0.109 0.000 0.934 65 D HN 0.456 nan 8.370 nan 0.000 0.475 66 R N -0.818 119.698 120.500 0.026 0.000 2.254 66 R HA 0.089 4.429 4.340 -0.000 0.000 0.195 66 R C 1.978 177.825 176.300 -0.755 0.000 0.957 66 R CA -0.081 55.818 56.100 -0.334 0.000 1.024 66 R CB -0.467 29.552 30.300 -0.468 0.000 0.952 66 R HN 0.217 nan 8.270 nan 0.000 0.484 67 F N 0.694 120.360 119.950 -0.473 0.000 2.269 67 F HA -0.044 4.483 4.527 -0.000 0.000 0.301 67 F C 2.409 177.993 175.800 -0.361 0.000 1.082 67 F CA 1.365 59.148 58.000 -0.362 0.000 1.360 67 F CB -0.645 38.327 39.000 -0.046 0.000 1.041 67 F HN 0.114 nan 8.300 nan 0.000 0.512 68 G N -0.491 108.139 108.800 -0.284 0.000 2.394 68 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.215 68 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.215 68 G C 2.084 176.594 174.900 -0.650 0.000 1.165 68 G CA 0.682 45.377 45.100 -0.674 0.000 0.784 68 G HN 0.473 nan 8.290 nan 0.000 0.535 69 G N 0.207 108.757 108.800 -0.417 0.000 2.446 69 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 69 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 69 G C 1.633 176.480 174.900 -0.088 0.000 1.168 69 G CA 1.116 46.066 45.100 -0.249 0.000 0.771 69 G HN 0.364 nan 8.290 nan 0.000 0.551 70 Y N 1.308 121.525 120.300 -0.138 0.000 2.165 70 Y HA 0.017 4.567 4.550 -0.000 0.000 0.286 70 Y C 3.136 179.001 175.900 -0.058 0.000 1.155 70 Y CA 0.163 58.216 58.100 -0.078 0.000 1.164 70 Y CB -1.265 37.161 38.460 -0.056 0.000 0.978 70 Y HN 0.276 nan 8.280 nan 0.000 0.513 71 A N -0.355 122.502 122.820 0.063 0.000 1.930 71 A HA -0.188 4.131 4.320 -0.000 0.000 0.217 71 A C 2.227 179.871 177.584 0.099 0.000 1.175 71 A CA 1.469 53.553 52.037 0.077 0.000 0.627 71 A CB -0.568 18.474 19.000 0.070 0.000 0.815 71 A HN 0.305 nan 8.150 nan 0.000 0.443 72 Q N 0.283 120.088 119.800 0.008 0.000 2.170 72 Q HA -0.069 4.271 4.340 -0.000 0.000 0.203 72 Q C 1.608 177.655 176.000 0.077 0.000 0.976 72 Q CA 1.648 57.524 55.803 0.123 0.000 0.858 72 Q CB -0.326 28.447 28.738 0.059 0.000 0.907 72 Q HN 0.568 nan 8.270 nan 0.000 0.433 73 S N -0.766 114.962 115.700 0.046 0.000 2.660 73 S HA 0.207 4.677 4.470 -0.000 0.000 0.227 73 S C 0.947 175.553 174.600 0.010 0.000 0.948 73 S CA 0.444 58.656 58.200 0.020 0.000 0.948 73 S CB 0.143 63.345 63.200 0.002 0.000 0.779 73 S HN 0.566 nan 8.310 nan 0.000 0.487 74 G N 1.669 110.494 108.800 0.041 0.000 2.233 74 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.270 74 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.270 74 G C 0.567 175.473 174.900 0.009 0.000 1.011 74 G CA 0.596 45.715 45.100 0.032 0.000 0.762 74 G HN 0.572 nan 8.290 nan 0.000 0.511 75 L N -1.355 119.873 121.223 0.009 0.000 2.509 75 L HA 0.350 4.690 4.340 -0.000 0.000 0.222 75 L C 1.368 178.280 176.870 0.071 0.000 1.123 75 L CA 0.293 55.110 54.840 -0.038 0.000 0.856 75 L CB -0.054 41.901 42.059 -0.173 0.000 0.985 75 L HN 0.212 nan 8.230 nan 0.000 0.456 76 L N -0.083 121.211 121.223 0.119 0.000 2.334 76 L HA 0.618 4.958 4.340 -0.000 0.000 0.276 76 L C 0.194 177.125 176.870 0.102 0.000 1.014 76 L CA -0.611 54.315 54.840 0.143 0.000 0.815 76 L CB 1.770 43.951 42.059 0.203 0.000 1.268 76 L HN -0.101 nan 8.230 nan 0.000 0.428 77 A N 1.770 124.642 122.820 0.087 0.000 2.302 77 A HA 0.334 4.654 4.320 -0.000 0.000 0.285 77 A C -0.188 177.432 177.584 0.060 0.000 1.105 77 A CA -0.378 51.696 52.037 0.061 0.000 0.816 77 A CB 0.648 19.676 19.000 0.048 0.000 1.067 77 A HN 0.785 nan 8.150 nan 0.000 0.489 78 E N 1.352 121.576 120.200 0.040 0.000 2.338 78 E HA 0.383 4.733 4.350 -0.000 0.000 0.272 78 E C -0.140 176.455 176.600 -0.008 0.000 1.029 78 E CA -0.450 55.963 56.400 0.021 0.000 0.872 78 E CB 0.405 30.112 29.700 0.012 0.000 1.015 78 E HN 0.561 nan 8.360 nan 0.000 0.417 79 I N 1.304 121.837 120.570 -0.061 0.000 2.612 79 I HA 0.359 4.529 4.170 -0.000 0.000 0.295 79 I C 0.092 176.140 176.117 -0.114 0.000 1.011 79 I CA -0.693 60.530 61.300 -0.127 0.000 1.326 79 I CB 1.626 39.379 38.000 -0.412 0.000 1.427 79 I HN 0.490 nan 8.210 nan 0.000 0.537 80 T N 1.251 115.761 114.554 -0.073 0.000 3.427 80 T HA 0.525 4.875 4.350 -0.000 0.000 0.306 80 T C -2.588 172.077 174.700 -0.059 0.000 1.733 80 T CA -1.421 60.643 62.100 -0.060 0.000 1.599 80 T CB -0.182 68.673 68.868 -0.021 0.000 0.964 80 T HN 0.486 nan 8.240 nan 0.000 0.701 81 P HA 0.359 nan 4.420 nan 0.000 0.287 81 P C -0.393 176.887 177.300 -0.033 0.000 1.281 81 P CA -0.351 62.716 63.100 -0.055 0.000 0.781 81 P CB 0.675 32.366 31.700 -0.015 0.000 0.903 82 D N 1.599 122.019 120.400 0.034 0.000 2.372 82 D HA 0.056 4.696 4.640 -0.000 0.000 0.243 82 D C 1.243 177.573 176.300 0.051 0.000 1.121 82 D CA -0.541 53.478 54.000 0.031 0.000 0.898 82 D CB 0.831 41.660 40.800 0.048 0.000 1.202 82 D HN 0.079 nan 8.370 nan 0.000 0.428 83 K N 2.210 122.612 120.400 0.002 0.000 2.090 83 K HA -0.361 3.959 4.320 -0.000 0.000 0.218 83 K C 1.861 178.486 176.600 0.042 0.000 1.055 83 K CA 2.673 58.956 56.287 -0.007 0.000 0.941 83 K CB -0.933 31.560 32.500 -0.011 0.000 0.722 83 K HN 0.548 nan 8.250 nan 0.000 0.458 84 A N -0.129 122.732 122.820 0.067 0.000 1.884 84 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 84 A C 2.278 179.938 177.584 0.126 0.000 1.197 84 A CA 2.044 54.131 52.037 0.082 0.000 0.637 84 A CB -1.165 17.887 19.000 0.087 0.000 0.827 84 A HN 0.553 nan 8.150 nan 0.000 0.450 85 F N 0.429 120.415 119.950 0.061 0.000 2.186 85 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 85 F C 2.563 178.485 175.800 0.203 0.000 1.090 85 F CA 2.094 60.168 58.000 0.124 0.000 1.307 85 F CB -0.342 38.751 39.000 0.155 0.000 1.019 85 F HN 0.331 nan 8.300 nan 0.000 0.489 86 Q N -0.284 119.722 119.800 0.344 0.000 2.135 86 Q HA -0.258 4.081 4.340 -0.000 0.000 0.204 86 Q C 1.495 177.664 176.000 0.282 0.000 0.981 86 Q CA 2.023 57.981 55.803 0.260 0.000 0.856 86 Q CB -0.392 28.193 28.738 -0.255 0.000 0.902 86 Q HN 0.471 nan 8.270 nan 0.000 0.425 87 D N -0.073 120.390 120.400 0.105 0.000 2.371 87 D HA -0.069 4.571 4.640 -0.000 0.000 0.221 87 D C 1.107 177.394 176.300 -0.021 0.000 0.986 87 D CA 0.663 54.694 54.000 0.052 0.000 0.899 87 D CB 0.207 41.017 40.800 0.017 0.000 0.902 87 D HN 0.077 nan 8.370 nan 0.000 0.530 88 K N -0.393 119.952 120.400 -0.091 0.000 2.418 88 K HA 0.110 4.430 4.320 -0.000 0.000 0.195 88 K C 0.094 176.554 176.600 -0.233 0.000 1.035 88 K CA 0.426 56.581 56.287 -0.219 0.000 1.003 88 K CB 0.504 32.754 32.500 -0.418 0.000 0.793 88 K HN 0.181 nan 8.250 nan 0.000 0.494 89 L N 0.430 121.588 121.223 -0.108 0.000 2.354 89 L HA 0.353 4.693 4.340 -0.000 0.000 0.269 89 L C -0.450 176.368 176.870 -0.087 0.000 1.005 89 L CA -1.408 53.328 54.840 -0.173 0.000 0.819 89 L CB 0.862 42.748 42.059 -0.289 0.000 1.311 89 L HN -0.079 nan 8.230 nan 0.000 0.423 90 Y N 2.599 122.854 120.300 -0.074 0.000 2.721 90 Y HA -0.014 4.536 4.550 -0.000 0.000 0.329 90 Y C -1.120 174.803 175.900 0.039 0.000 1.211 90 Y CA -0.991 57.133 58.100 0.042 0.000 1.512 90 Y CB -0.021 38.516 38.460 0.129 0.000 1.249 90 Y HN 0.443 nan 8.280 nan 0.000 0.549 91 P HA -0.276 nan 4.420 nan 0.000 0.218 91 P C 1.273 178.758 177.300 0.308 0.000 1.146 91 P CA 1.707 65.024 63.100 0.360 0.000 0.820 91 P CB -0.222 31.648 31.700 0.283 0.000 0.778 92 F N 0.798 120.838 119.950 0.151 0.000 2.325 92 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 92 F C 2.093 177.903 175.800 0.017 0.000 1.090 92 F CA 1.446 59.491 58.000 0.076 0.000 1.392 92 F CB -2.286 36.734 39.000 0.034 0.000 1.053 92 F HN -0.101 nan 8.300 nan 0.000 0.521 93 T N -2.432 111.598 114.554 -0.873 0.000 2.708 93 T HA -0.253 4.097 4.350 -0.000 0.000 0.266 93 T C 1.687 176.133 174.700 -0.423 0.000 1.037 93 T CA 1.489 63.113 62.100 -0.793 0.000 1.146 93 T CB -1.393 66.967 68.868 -0.847 0.000 0.865 93 T HN 0.558 nan 8.240 nan 0.000 0.435 94 W N 2.266 123.472 121.300 -0.156 0.000 2.318 94 W HA -0.069 4.591 4.660 -0.000 0.000 0.313 94 W C 2.322 178.803 176.519 -0.063 0.000 1.221 94 W CA 0.742 58.038 57.345 -0.081 0.000 1.266 94 W CB -0.349 29.092 29.460 -0.032 0.000 1.150 94 W HN 0.252 nan 8.180 nan 0.000 0.496 95 D N -0.067 120.450 120.400 0.195 0.000 2.228 95 D HA -0.179 4.461 4.640 -0.000 0.000 0.203 95 D C 2.061 178.400 176.300 0.065 0.000 0.988 95 D CA 1.719 55.798 54.000 0.132 0.000 0.864 95 D CB -0.764 40.116 40.800 0.133 0.000 0.928 95 D HN 0.205 nan 8.370 nan 0.000 0.469 96 A N 0.403 123.195 122.820 -0.047 0.000 2.119 96 A HA 0.004 4.323 4.320 -0.000 0.000 0.216 96 A C 1.872 179.414 177.584 -0.070 0.000 1.152 96 A CA 0.792 52.709 52.037 -0.201 0.000 0.708 96 A CB 0.029 18.687 19.000 -0.569 0.000 0.805 96 A HN 0.217 nan 8.150 nan 0.000 0.460 97 V N -3.006 116.903 119.914 -0.008 0.000 3.085 97 V HA 0.407 4.527 4.120 -0.000 0.000 0.345 97 V C 0.252 176.425 176.094 0.131 0.000 1.397 97 V CA -0.459 61.859 62.300 0.030 0.000 1.165 97 V CB -0.760 31.029 31.823 -0.056 0.000 1.153 97 V HN 0.388 nan 8.190 nan 0.000 0.495 98 R N 0.721 121.315 120.500 0.156 0.000 2.393 98 R HA 0.551 4.890 4.340 -0.000 0.000 0.310 98 R C -1.951 174.489 176.300 0.233 0.000 0.968 98 R CA -0.671 55.528 56.100 0.165 0.000 0.867 98 R CB 1.598 31.972 30.300 0.123 0.000 1.124 98 R HN 0.427 nan 8.270 nan 0.000 0.450 99 Y N 3.870 124.206 120.300 0.061 0.000 2.421 99 Y HA 0.203 4.753 4.550 -0.000 0.000 0.339 99 Y C -0.369 175.553 175.900 0.036 0.000 0.996 99 Y CA -0.990 57.143 58.100 0.054 0.000 1.046 99 Y CB 1.436 39.939 38.460 0.072 0.000 1.226 99 Y HN 0.945 nan 8.280 nan 0.000 0.445 100 N N 4.108 122.487 118.700 -0.536 0.000 2.708 100 N HA -0.272 4.467 4.740 -0.000 0.000 0.251 100 N C 0.891 176.310 175.510 -0.152 0.000 1.017 100 N CA 0.817 53.634 53.050 -0.388 0.000 0.742 100 N CB -0.815 37.394 38.487 -0.463 0.000 0.943 100 N HN 1.246 nan 8.380 nan 0.000 0.539 101 G N -1.117 107.631 108.800 -0.087 0.000 2.184 101 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.264 101 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.264 101 G C -0.113 174.775 174.900 -0.020 0.000 0.975 101 G CA 0.859 45.933 45.100 -0.043 0.000 0.642 101 G HN 0.359 nan 8.290 nan 0.000 0.536 102 K N 0.290 120.694 120.400 0.006 0.000 2.207 102 K HA 0.627 4.947 4.320 -0.000 0.000 0.255 102 K C 0.282 176.915 176.600 0.056 0.000 0.941 102 K CA -0.962 55.337 56.287 0.021 0.000 0.825 102 K CB 1.873 34.395 32.500 0.038 0.000 1.119 102 K HN 0.198 nan 8.250 nan 0.000 0.430 103 L N 3.915 125.148 121.223 0.016 0.000 2.385 103 L HA 0.146 4.486 4.340 -0.000 0.000 0.281 103 L C 1.101 178.000 176.870 0.049 0.000 1.106 103 L CA -0.380 54.486 54.840 0.044 0.000 0.856 103 L CB -0.168 41.882 42.059 -0.016 0.000 1.186 103 L HN 0.611 nan 8.230 nan 0.000 0.453 104 I N 0.501 121.136 120.570 0.108 0.000 3.928 104 I HA 0.609 4.779 4.170 -0.000 0.000 0.335 104 I C 0.505 176.711 176.117 0.148 0.000 1.325 104 I CA 0.017 61.402 61.300 0.141 0.000 1.107 104 I CB 0.121 38.258 38.000 0.227 0.000 1.014 104 I HN 0.474 nan 8.210 nan 0.000 0.400 105 A N -0.530 122.305 122.820 0.025 0.000 2.544 105 A HA 0.687 5.007 4.320 -0.000 0.000 0.291 105 A C -1.996 175.511 177.584 -0.128 0.000 1.055 105 A CA -0.618 51.398 52.037 -0.037 0.000 0.651 105 A CB 0.295 19.174 19.000 -0.203 0.000 1.296 105 A HN 0.100 nan 8.150 nan 0.000 0.431 106 Y N 0.199 120.453 120.300 -0.076 0.000 2.330 106 Y HA 0.520 5.069 4.550 -0.000 0.000 0.336 106 Y C -2.307 173.440 175.900 -0.255 0.000 1.036 106 Y CA -1.889 56.158 58.100 -0.089 0.000 1.125 106 Y CB 1.487 39.936 38.460 -0.019 0.000 1.194 106 Y HN 0.371 nan 8.280 nan 0.000 0.469 107 P HA 0.150 nan 4.420 nan 0.000 0.279 107 P C -0.182 177.015 177.300 -0.171 0.000 1.239 107 P CA 0.058 62.963 63.100 -0.326 0.000 0.789 107 P CB 1.178 32.520 31.700 -0.595 0.000 0.933 108 I N 0.641 121.158 120.570 -0.088 0.000 3.632 108 I HA 0.413 4.583 4.170 -0.000 0.000 0.246 108 I C 0.749 176.876 176.117 0.017 0.000 1.125 108 I CA 0.236 61.545 61.300 0.015 0.000 1.519 108 I CB -1.226 36.858 38.000 0.140 0.000 1.555 108 I HN 0.247 nan 8.210 nan 0.000 0.452 109 A N 0.929 123.764 122.820 0.026 0.000 2.539 109 A HA 0.702 5.022 4.320 -0.000 0.000 0.296 109 A C -1.105 176.507 177.584 0.047 0.000 1.073 109 A CA -0.382 51.685 52.037 0.049 0.000 0.700 109 A CB 1.798 20.848 19.000 0.085 0.000 1.296 109 A HN -0.091 nan 8.150 nan 0.000 0.405 110 V N 1.914 121.872 119.914 0.074 0.000 2.406 110 V HA 0.335 4.455 4.120 -0.000 0.000 0.272 110 V C -0.080 176.101 176.094 0.145 0.000 1.043 110 V CA -0.160 62.214 62.300 0.123 0.000 0.915 110 V CB 0.838 32.772 31.823 0.186 0.000 0.988 110 V HN 0.882 nan 8.190 nan 0.000 0.466 111 E N 3.461 123.777 120.200 0.193 0.000 2.171 111 E HA 0.794 5.144 4.350 -0.000 0.000 0.271 111 E C -0.450 176.314 176.600 0.272 0.000 0.916 111 E CA -0.559 55.987 56.400 0.243 0.000 0.774 111 E CB 2.232 32.156 29.700 0.373 0.000 1.128 111 E HN 0.814 nan 8.360 nan 0.000 0.403 112 A N 3.227 126.163 122.820 0.195 0.000 2.549 112 A HA 0.518 4.838 4.320 -0.000 0.000 0.297 112 A C -1.069 176.571 177.584 0.093 0.000 1.061 112 A CA -0.722 51.419 52.037 0.175 0.000 0.690 112 A CB 0.894 19.979 19.000 0.141 0.000 1.287 112 A HN 0.557 nan 8.150 nan 0.000 0.402 113 L N 1.298 122.564 121.223 0.071 0.000 2.418 113 L HA 0.601 4.941 4.340 -0.000 0.000 0.265 113 L C 0.520 177.416 176.870 0.043 0.000 1.143 113 L CA 0.002 54.863 54.840 0.035 0.000 0.809 113 L CB 1.486 43.551 42.059 0.010 0.000 1.124 113 L HN 0.741 nan 8.230 nan 0.000 0.456 114 S N 1.361 117.090 115.700 0.049 0.000 2.651 114 S HA 0.513 4.983 4.470 -0.000 0.000 0.279 114 S C -0.961 173.655 174.600 0.028 0.000 1.148 114 S CA -0.678 57.557 58.200 0.058 0.000 0.837 114 S CB 1.927 65.201 63.200 0.123 0.000 1.138 114 S HN 0.420 nan 8.310 nan 0.000 0.478 115 L N 2.385 123.612 121.223 0.007 0.000 2.281 115 L HA 0.538 4.878 4.340 -0.000 0.000 0.285 115 L C -1.361 175.547 176.870 0.064 0.000 1.074 115 L CA -0.391 54.433 54.840 -0.026 0.000 0.817 115 L CB 0.220 42.226 42.059 -0.089 0.000 1.168 115 L HN 0.577 nan 8.230 nan 0.000 0.434 116 I N 5.962 126.528 120.570 -0.007 0.000 2.330 116 I HA 0.238 4.408 4.170 -0.000 0.000 0.289 116 I C -0.879 175.285 176.117 0.078 0.000 1.001 116 I CA -0.714 60.578 61.300 -0.015 0.000 1.193 116 I CB 0.924 38.740 38.000 -0.306 0.000 1.345 116 I HN 0.454 nan 8.210 nan 0.000 0.461 117 Y N 4.574 124.958 120.300 0.141 0.000 2.485 117 Y HA 0.468 5.018 4.550 -0.000 0.000 0.345 117 Y C -0.278 175.847 175.900 0.375 0.000 0.998 117 Y CA -1.758 56.506 58.100 0.274 0.000 1.059 117 Y CB 0.748 39.271 38.460 0.105 0.000 1.234 117 Y HN 0.452 nan 8.280 nan 0.000 0.461 118 N N 3.847 122.728 118.700 0.302 0.000 2.508 118 N HA 0.039 4.778 4.740 -0.000 0.000 0.253 118 N C 0.297 175.800 175.510 -0.012 0.000 1.145 118 N CA 0.122 53.182 53.050 0.017 0.000 0.973 118 N CB 0.429 38.827 38.487 -0.149 0.000 1.305 118 N HN 0.906 nan 8.380 nan 0.000 0.506 119 K N 1.355 121.649 120.400 -0.177 0.000 2.189 119 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 119 K C 0.547 177.149 176.600 0.003 0.000 1.046 119 K CA 1.473 57.706 56.287 -0.089 0.000 0.928 119 K CB 0.230 32.619 32.500 -0.186 0.000 0.720 119 K HN 0.484 nan 8.250 nan 0.000 0.458 120 D N 0.751 121.135 120.400 -0.027 0.000 2.123 120 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 120 D C 1.989 178.290 176.300 0.000 0.000 0.976 120 D CA 1.022 55.011 54.000 -0.019 0.000 0.831 120 D CB -0.060 40.716 40.800 -0.040 0.000 0.974 120 D HN 0.179 nan 8.370 nan 0.000 0.469 121 L N -0.543 120.683 121.223 0.004 0.000 2.209 121 L HA 0.022 4.362 4.340 -0.000 0.000 0.207 121 L C 0.457 177.357 176.870 0.051 0.000 1.094 121 L CA 0.361 55.210 54.840 0.015 0.000 0.790 121 L CB 0.263 42.322 42.059 -0.000 0.000 0.932 121 L HN -0.057 nan 8.230 nan 0.000 0.447 122 L N 0.793 122.081 121.223 0.108 0.000 2.462 122 L HA 0.324 4.664 4.340 -0.000 0.000 0.255 122 L C -1.758 175.249 176.870 0.228 0.000 1.076 122 L CA -1.273 53.655 54.840 0.148 0.000 0.920 122 L CB 1.377 43.550 42.059 0.189 0.000 1.214 122 L HN -0.249 nan 8.230 nan 0.000 0.472 123 P HA -0.015 nan 4.420 nan 0.000 0.233 123 P C -0.495 176.873 177.300 0.114 0.000 1.167 123 P CA 0.578 63.761 63.100 0.139 0.000 0.770 123 P CB 0.459 32.195 31.700 0.060 0.000 0.837 124 N N 0.976 119.692 118.700 0.025 0.000 2.558 124 N HA 0.238 4.978 4.740 -0.000 0.000 0.285 124 N C -2.817 172.577 175.510 -0.193 0.000 1.112 124 N CA -1.170 51.826 53.050 -0.090 0.000 0.857 124 N CB 2.490 40.942 38.487 -0.059 0.000 1.376 124 N HN 0.121 nan 8.380 nan 0.000 0.526 125 P HA 0.379 nan 4.420 nan 0.000 0.277 125 P C -2.715 174.420 177.300 -0.276 0.000 1.240 125 P CA -1.113 61.715 63.100 -0.453 0.000 0.798 125 P CB 0.398 31.571 31.700 -0.878 0.000 0.979 126 P HA 0.201 nan 4.420 nan 0.000 0.272 126 P C 0.408 177.599 177.300 -0.182 0.000 1.240 126 P CA 0.019 63.021 63.100 -0.164 0.000 0.791 126 P CB 0.400 32.013 31.700 -0.145 0.000 0.978 127 K N -1.089 119.231 120.400 -0.133 0.000 2.380 127 K HA 0.226 4.546 4.320 -0.000 0.000 0.198 127 K C 0.070 176.612 176.600 -0.098 0.000 1.070 127 K CA 0.677 56.893 56.287 -0.119 0.000 1.040 127 K CB 0.148 32.598 32.500 -0.084 0.000 0.903 127 K HN 0.461 nan 8.250 nan 0.000 0.549 128 T N -1.651 112.854 114.554 -0.083 0.000 2.907 128 T HA 0.211 4.560 4.350 -0.000 0.000 0.292 128 T C 0.080 174.773 174.700 -0.011 0.000 1.043 128 T CA -0.744 61.345 62.100 -0.017 0.000 1.003 128 T CB 1.305 70.183 68.868 0.017 0.000 1.084 128 T HN 0.090 nan 8.240 nan 0.000 0.483 129 W N 0.721 122.001 121.300 -0.033 0.000 2.418 129 W HA 0.072 4.732 4.660 -0.000 0.000 0.292 129 W C 2.055 178.652 176.519 0.130 0.000 1.213 129 W CA 0.524 57.874 57.345 0.009 0.000 1.283 129 W CB -0.189 29.141 29.460 -0.215 0.000 1.119 129 W HN 0.779 nan 8.180 nan 0.000 0.542 130 E N 0.337 120.661 120.200 0.207 0.000 2.209 130 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 130 E C 1.717 178.481 176.600 0.275 0.000 0.993 130 E CA 1.752 58.321 56.400 0.281 0.000 0.819 130 E CB -0.382 29.388 29.700 0.116 0.000 0.745 130 E HN 0.532 nan 8.360 nan 0.000 0.477 131 E N -0.040 120.260 120.200 0.167 0.000 2.479 131 E HA 0.034 4.383 4.350 -0.000 0.000 0.193 131 E C 1.621 178.267 176.600 0.077 0.000 1.049 131 E CA 0.024 56.482 56.400 0.097 0.000 0.870 131 E CB -0.009 29.712 29.700 0.035 0.000 0.944 131 E HN 0.258 nan 8.360 nan 0.000 0.492 132 I N 1.487 122.137 120.570 0.134 0.000 2.286 132 I HA -0.095 4.075 4.170 -0.000 0.000 0.245 132 I C -0.608 175.497 176.117 -0.019 0.000 1.104 132 I CA 0.493 61.836 61.300 0.070 0.000 1.397 132 I CB -0.788 37.294 38.000 0.137 0.000 1.072 132 I HN 0.095 nan 8.210 nan 0.000 0.417 133 P HA -0.203 nan 4.420 nan 0.000 0.215 133 P C 1.509 178.640 177.300 -0.281 0.000 1.157 133 P CA 1.933 64.867 63.100 -0.278 0.000 0.874 133 P CB -0.001 31.766 31.700 0.113 0.000 0.790 134 A N -0.746 122.040 122.820 -0.057 0.000 1.877 134 A HA -0.179 4.140 4.320 -0.000 0.000 0.216 134 A C 2.146 179.698 177.584 -0.055 0.000 1.186 134 A CA 1.451 53.471 52.037 -0.028 0.000 0.620 134 A CB -1.727 17.282 19.000 0.016 0.000 0.822 134 A HN 0.142 nan 8.150 nan 0.000 0.443 135 L N 0.464 121.656 121.223 -0.053 0.000 2.081 135 L HA -0.211 4.128 4.340 -0.000 0.000 0.212 135 L C 1.904 178.737 176.870 -0.062 0.000 1.080 135 L CA 2.749 57.562 54.840 -0.045 0.000 0.754 135 L CB -0.710 41.327 42.059 -0.037 0.000 0.893 135 L HN 0.526 nan 8.230 nan 0.000 0.433 136 D N -0.566 119.757 120.400 -0.129 0.000 2.117 136 D HA -0.242 4.398 4.640 -0.000 0.000 0.197 136 D C 2.161 178.420 176.300 -0.068 0.000 0.987 136 D CA 1.806 55.727 54.000 -0.132 0.000 0.829 136 D CB -0.057 40.552 40.800 -0.318 0.000 0.961 136 D HN 0.579 nan 8.370 nan 0.000 0.460 137 K N -0.082 120.279 120.400 -0.065 0.000 2.228 137 K HA -0.036 4.283 4.320 -0.000 0.000 0.202 137 K C 1.913 178.515 176.600 0.005 0.000 1.051 137 K CA 0.617 56.908 56.287 0.007 0.000 0.960 137 K CB -0.029 32.497 32.500 0.044 0.000 0.743 137 K HN 0.020 nan 8.250 nan 0.000 0.458 138 E N 1.742 121.937 120.200 -0.008 0.000 2.072 138 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 138 E C 1.971 178.571 176.600 -0.001 0.000 0.985 138 E CA 0.799 57.197 56.400 -0.003 0.000 0.801 138 E CB -0.065 29.631 29.700 -0.007 0.000 0.750 138 E HN 0.370 nan 8.360 nan 0.000 0.452 139 L N 0.627 121.848 121.223 -0.004 0.000 2.549 139 L HA -0.130 4.210 4.340 -0.000 0.000 0.229 139 L C 2.107 178.980 176.870 0.005 0.000 1.158 139 L CA 0.442 55.282 54.840 0.001 0.000 0.842 139 L CB -0.135 41.926 42.059 0.003 0.000 0.952 139 L HN -0.076 nan 8.230 nan 0.000 0.452 140 K N 0.525 120.930 120.400 0.008 0.000 2.209 140 K HA -0.096 4.223 4.320 -0.000 0.000 0.204 140 K C 2.117 178.721 176.600 0.008 0.000 1.048 140 K CA 1.152 57.446 56.287 0.012 0.000 0.940 140 K CB -0.368 32.143 32.500 0.018 0.000 0.729 140 K HN 0.272 nan 8.250 nan 0.000 0.451 141 A N 0.687 123.510 122.820 0.006 0.000 1.933 141 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 141 A C 1.566 179.151 177.584 0.001 0.000 1.175 141 A CA 1.648 53.687 52.037 0.004 0.000 0.628 141 A CB -0.247 18.754 19.000 0.003 0.000 0.814 141 A HN 0.268 nan 8.150 nan 0.000 0.444 142 K N -1.313 119.087 120.400 0.000 0.000 2.404 142 K HA 0.289 4.608 4.320 -0.000 0.000 0.194 142 K C 0.797 177.395 176.600 -0.004 0.000 1.023 142 K CA 0.410 56.695 56.287 -0.003 0.000 1.094 142 K CB 0.088 32.585 32.500 -0.005 0.000 0.841 142 K HN 0.603 nan 8.250 nan 0.000 0.523 143 G N 2.271 111.072 108.800 0.000 0.000 2.272 143 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.280 143 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.280 143 G C -0.359 174.541 174.900 0.001 0.000 1.067 143 G CA 0.283 45.383 45.100 0.001 0.000 0.902 143 G HN 0.079 nan 8.290 nan 0.000 0.500 144 K N -0.596 119.807 120.400 0.004 0.000 2.409 144 K HA 0.824 5.143 4.320 -0.000 0.000 0.252 144 K C 0.318 176.929 176.600 0.019 0.000 1.036 144 K CA -0.108 56.183 56.287 0.007 0.000 0.871 144 K CB 1.640 34.141 32.500 0.001 0.000 1.374 144 K HN 0.619 nan 8.250 nan 0.000 0.459 145 S N -1.330 114.388 115.700 0.029 0.000 2.689 145 S HA 0.690 5.160 4.470 -0.000 0.000 0.306 145 S C 0.729 175.356 174.600 0.046 0.000 1.104 145 S CA -0.312 57.912 58.200 0.040 0.000 0.973 145 S CB 1.780 65.013 63.200 0.055 0.000 1.121 145 S HN 0.594 nan 8.310 nan 0.000 0.523 146 A N 0.462 123.304 122.820 0.038 0.000 1.832 146 A HA 0.423 4.742 4.320 -0.000 0.000 0.214 146 A C 0.582 178.218 177.584 0.087 0.000 1.242 146 A CA 0.824 52.885 52.037 0.040 0.000 0.603 146 A CB -0.850 18.150 19.000 -0.000 0.000 0.902 146 A HN 0.761 nan 8.150 nan 0.000 0.455 147 L N -1.815 119.474 121.223 0.110 0.000 2.322 147 L HA 0.799 5.139 4.340 -0.000 0.000 0.269 147 L C -0.561 176.435 176.870 0.210 0.000 1.012 147 L CA -0.385 54.556 54.840 0.168 0.000 0.815 147 L CB 1.822 43.991 42.059 0.184 0.000 1.295 147 L HN 0.523 nan 8.230 nan 0.000 0.438 148 M N 4.674 124.430 119.600 0.261 0.000 2.422 148 M HA 0.405 4.885 4.480 -0.000 0.000 0.200 148 M C -2.029 174.402 176.300 0.218 0.000 0.964 148 M CA -0.303 55.110 55.300 0.187 0.000 0.916 148 M CB 0.688 33.359 32.600 0.118 0.000 2.643 148 M HN 0.507 nan 8.290 nan 0.000 0.429 149 F N 1.095 121.044 119.950 -0.001 0.000 2.675 149 F HA 0.699 5.226 4.527 -0.000 0.000 0.324 149 F C -0.480 175.247 175.800 -0.123 0.000 1.106 149 F CA -1.401 56.550 58.000 -0.081 0.000 0.970 149 F CB 0.558 39.559 39.000 0.003 0.000 1.385 149 F HN 0.448 nan 8.300 nan 0.000 0.489 150 N N 1.417 119.963 118.700 -0.258 0.000 2.429 150 N HA 0.091 4.831 4.740 -0.000 0.000 0.271 150 N C 0.064 175.431 175.510 -0.239 0.000 1.272 150 N CA 0.199 53.038 53.050 -0.350 0.000 0.921 150 N CB 0.295 38.379 38.487 -0.671 0.000 1.128 150 N HN 0.784 nan 8.380 nan 0.000 0.481 151 L N 2.286 123.361 121.223 -0.247 0.000 2.640 151 L HA 0.112 4.452 4.340 -0.000 0.000 0.230 151 L C 1.394 178.271 176.870 0.012 0.000 1.123 151 L CA -0.002 54.744 54.840 -0.157 0.000 0.900 151 L CB 0.114 42.032 42.059 -0.236 0.000 1.146 151 L HN 0.450 nan 8.230 nan 0.000 0.484 152 Q N -0.117 119.712 119.800 0.048 0.000 2.250 152 Q HA 0.101 4.441 4.340 -0.000 0.000 0.200 152 Q C 0.447 176.548 176.000 0.168 0.000 0.941 152 Q CA 0.740 56.596 55.803 0.087 0.000 0.872 152 Q CB 0.360 29.139 28.738 0.068 0.000 0.965 152 Q HN 0.261 nan 8.270 nan 0.000 0.480 153 E N 2.120 122.494 120.200 0.290 0.000 2.115 153 E HA 0.121 4.471 4.350 -0.000 0.000 0.282 153 E C -1.669 175.208 176.600 0.462 0.000 0.987 153 E CA -2.064 54.562 56.400 0.377 0.000 0.797 153 E CB 1.447 31.467 29.700 0.533 0.000 1.086 153 E HN -0.010 nan 8.360 nan 0.000 0.397 154 P HA -0.214 nan 4.420 nan 0.000 0.220 154 P C 1.320 178.987 177.300 0.611 0.000 1.144 154 P CA 0.980 64.365 63.100 0.474 0.000 0.800 154 P CB 0.106 32.089 31.700 0.471 0.000 0.772 155 Y N 0.378 120.815 120.300 0.227 0.000 2.193 155 Y HA -0.212 4.338 4.550 -0.000 0.000 0.285 155 Y C 1.948 177.949 175.900 0.168 0.000 1.166 155 Y CA 1.727 59.871 58.100 0.075 0.000 1.181 155 Y CB -0.938 37.303 38.460 -0.365 0.000 0.976 155 Y HN -0.208 nan 8.280 nan 0.000 0.520 156 F N -1.035 119.202 119.950 0.478 0.000 2.416 156 F HA -0.037 4.490 4.527 -0.000 0.000 0.296 156 F C 2.448 178.508 175.800 0.433 0.000 1.099 156 F CA 1.328 59.591 58.000 0.438 0.000 1.427 156 F CB -0.566 38.801 39.000 0.611 0.000 1.079 156 F HN 0.095 nan 8.300 nan 0.000 0.536 157 T N -3.870 111.057 114.554 0.623 0.000 3.044 157 T HA -0.123 4.226 4.350 -0.000 0.000 0.250 157 T C 1.826 176.695 174.700 0.281 0.000 1.081 157 T CA -0.161 62.217 62.100 0.463 0.000 1.040 157 T CB -0.691 68.412 68.868 0.392 0.000 0.962 157 T HN 0.505 nan 8.240 nan 0.000 0.506 158 W N 2.839 124.243 121.300 0.174 0.000 2.325 158 W HA -0.066 4.594 4.660 -0.000 0.000 0.299 158 W C -1.749 174.757 176.519 -0.022 0.000 1.215 158 W CA 0.989 58.393 57.345 0.098 0.000 1.244 158 W CB -0.995 28.598 29.460 0.221 0.000 1.140 158 W HN 0.303 nan 8.180 nan 0.000 0.523 159 P HA -0.218 nan 4.420 nan 0.000 0.215 159 P C 2.054 179.200 177.300 -0.256 0.000 1.153 159 P CA 1.796 64.812 63.100 -0.140 0.000 0.853 159 P CB -0.489 31.223 31.700 0.019 0.000 0.788 160 L N -1.220 119.820 121.223 -0.304 0.000 2.141 160 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 160 L C 2.105 178.635 176.870 -0.566 0.000 1.094 160 L CA 1.256 55.741 54.840 -0.592 0.000 0.763 160 L CB -0.397 41.093 42.059 -0.949 0.000 0.908 160 L HN -0.092 nan 8.230 nan 0.000 0.437 161 I N -0.430 119.834 120.570 -0.510 0.000 2.394 161 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 161 I C 2.503 178.239 176.117 -0.635 0.000 1.136 161 I CA 1.077 62.056 61.300 -0.535 0.000 1.425 161 I CB -0.325 37.366 38.000 -0.515 0.000 1.079 161 I HN 0.254 nan 8.210 nan 0.000 0.425 162 A N 0.396 122.733 122.820 -0.805 0.000 2.030 162 A HA 0.187 4.507 4.320 -0.000 0.000 0.215 162 A C 2.513 179.917 177.584 -0.300 0.000 1.164 162 A CA 0.915 52.562 52.037 -0.649 0.000 0.697 162 A CB -0.464 18.044 19.000 -0.820 0.000 0.827 162 A HN 0.338 nan 8.150 nan 0.000 0.457 163 A N 0.549 123.237 122.820 -0.220 0.000 1.894 163 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 163 A C 1.673 179.251 177.584 -0.010 0.000 1.237 163 A CA 2.370 54.376 52.037 -0.052 0.000 0.660 163 A CB -0.748 18.284 19.000 0.054 0.000 0.835 163 A HN 0.436 nan 8.150 nan 0.000 0.461 164 D N -2.641 117.780 120.400 0.034 0.000 2.325 164 D HA 0.370 5.010 4.640 -0.000 0.000 0.234 164 D C 0.987 177.260 176.300 -0.045 0.000 1.122 164 D CA 1.256 55.251 54.000 -0.008 0.000 0.850 164 D CB -0.017 40.795 40.800 0.021 0.000 0.921 164 D HN 0.566 nan 8.370 nan 0.000 0.513 165 G N -1.189 107.570 108.800 -0.067 0.000 2.905 165 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.196 165 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.196 165 G C 0.816 175.653 174.900 -0.105 0.000 1.044 165 G CA -0.249 44.821 45.100 -0.051 0.000 0.778 165 G HN 0.518 nan 8.290 nan 0.000 0.474 166 G N 0.794 109.460 108.800 -0.222 0.000 2.391 166 G HA2 0.567 4.527 3.960 -0.000 0.000 0.234 166 G HA3 0.567 4.527 3.960 -0.000 0.000 0.234 166 G C -0.165 174.572 174.900 -0.273 0.000 1.284 166 G CA 1.166 46.059 45.100 -0.346 0.000 0.873 166 G HN 1.690 nan 8.290 nan 0.000 0.549 167 Y N -1.405 118.864 120.300 -0.052 0.000 2.670 167 Y HA 0.756 5.305 4.550 -0.000 0.000 0.334 167 Y C 0.445 176.474 175.900 0.214 0.000 1.185 167 Y CA -1.007 57.166 58.100 0.122 0.000 1.053 167 Y CB 0.595 39.032 38.460 -0.039 0.000 1.298 167 Y HN 0.703 nan 8.280 nan 0.000 0.459 168 A N 0.992 124.005 122.820 0.320 0.000 2.712 168 A HA 0.457 4.777 4.320 -0.000 0.000 0.211 168 A C -0.534 176.803 177.584 -0.411 0.000 1.877 168 A CA 0.387 52.127 52.037 -0.496 0.000 0.686 168 A CB -0.528 17.705 19.000 -1.279 0.000 1.308 168 A HN 0.540 nan 8.150 nan 0.000 0.498 169 F N 0.461 120.383 119.950 -0.046 0.000 2.388 169 F HA 0.475 5.002 4.527 -0.000 0.000 0.358 169 F C 0.226 175.968 175.800 -0.096 0.000 1.122 169 F CA -0.979 57.011 58.000 -0.015 0.000 1.056 169 F CB 1.185 40.143 39.000 -0.071 0.000 1.155 169 F HN 0.077 nan 8.300 nan 0.000 0.461 170 K N 4.746 125.071 120.400 -0.125 0.000 2.405 170 K HA 0.010 4.330 4.320 -0.000 0.000 0.276 170 K C -0.777 175.698 176.600 -0.208 0.000 1.099 170 K CA 0.581 56.544 56.287 -0.541 0.000 1.120 170 K CB -0.814 31.316 32.500 -0.616 0.000 0.877 170 K HN 0.388 nan 8.250 nan 0.000 0.472 178 I N 2.213 122.842 120.570 0.099 0.000 2.394 178 I HA -0.124 4.046 4.170 -0.000 0.000 0.251 178 I C 1.781 178.040 176.117 0.238 0.000 1.136 178 I CA 0.688 62.081 61.300 0.154 0.000 1.425 178 I CB 0.036 38.035 38.000 -0.000 0.000 1.079 178 I HN 0.203 nan 8.210 nan 0.000 0.425 179 K N 0.588 121.079 120.400 0.152 0.000 2.591 179 K HA -0.032 4.288 4.320 -0.000 0.000 0.197 179 K C -0.362 176.324 176.600 0.142 0.000 1.026 179 K CA 0.296 56.661 56.287 0.130 0.000 1.127 179 K CB -0.197 32.356 32.500 0.088 0.000 0.871 179 K HN 0.112 nan 8.250 nan 0.000 0.507 180 D N 0.451 120.966 120.400 0.192 0.000 2.328 180 D HA 0.077 4.717 4.640 -0.000 0.000 0.243 180 D C -1.473 174.989 176.300 0.271 0.000 1.324 180 D CA -0.353 53.766 54.000 0.198 0.000 0.966 180 D CB 1.020 41.906 40.800 0.142 0.000 1.324 180 D HN -0.275 nan 8.370 nan 0.000 0.549 181 V N 2.572 122.592 119.914 0.177 0.000 2.350 181 V HA 0.647 4.767 4.120 -0.000 0.000 0.276 181 V C 1.343 177.399 176.094 -0.064 0.000 1.028 181 V CA -0.443 61.883 62.300 0.043 0.000 0.860 181 V CB 1.661 33.472 31.823 -0.021 0.000 0.990 181 V HN 0.632 nan 8.190 nan 0.000 0.453 182 G N 2.682 111.277 108.800 -0.343 0.000 3.707 182 G HA2 0.223 4.183 3.960 -0.000 0.000 0.286 182 G HA3 0.223 4.183 3.960 -0.000 0.000 0.286 182 G C 0.833 175.451 174.900 -0.470 0.000 1.112 182 G CA 0.476 45.044 45.100 -0.885 0.000 0.861 182 G HN 0.820 nan 8.290 nan 0.000 0.534 183 V N -3.219 116.603 119.914 -0.153 0.000 3.630 183 V HA 0.196 4.316 4.120 -0.000 0.000 0.273 183 V C 0.979 177.047 176.094 -0.044 0.000 1.248 183 V CA 1.182 63.490 62.300 0.012 0.000 1.170 183 V CB 0.381 32.301 31.823 0.162 0.000 0.899 183 V HN 0.135 nan 8.190 nan 0.000 0.457 184 D N 0.761 121.100 120.400 -0.102 0.000 2.474 184 D HA 0.095 4.735 4.640 -0.000 0.000 0.213 184 D C 0.839 177.083 176.300 -0.093 0.000 1.120 184 D CA 0.206 54.162 54.000 -0.074 0.000 0.836 184 D CB 0.233 41.004 40.800 -0.050 0.000 1.019 184 D HN 0.743 nan 8.370 nan 0.000 0.507 185 N N 0.310 118.920 118.700 -0.150 0.000 2.262 185 N HA 0.116 4.856 4.740 -0.000 0.000 0.260 185 N C 1.259 176.712 175.510 -0.095 0.000 1.305 185 N CA 0.492 53.463 53.050 -0.131 0.000 0.913 185 N CB 0.011 38.383 38.487 -0.191 0.000 1.116 185 N HN -0.145 nan 8.380 nan 0.000 0.512 186 A N -0.725 122.051 122.820 -0.073 0.000 1.877 186 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 186 A C 2.110 179.667 177.584 -0.046 0.000 1.186 186 A CA 2.078 54.086 52.037 -0.048 0.000 0.620 186 A CB -1.791 17.186 19.000 -0.038 0.000 0.822 186 A HN 0.804 nan 8.150 nan 0.000 0.443 187 G N -0.374 108.386 108.800 -0.068 0.000 2.545 187 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.217 187 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.217 187 G C 1.850 176.700 174.900 -0.082 0.000 1.218 187 G CA 2.176 47.240 45.100 -0.060 0.000 0.787 187 G HN 0.940 nan 8.290 nan 0.000 0.571 188 A N 1.026 123.753 122.820 -0.156 0.000 1.882 188 A HA -0.244 4.075 4.320 -0.000 0.000 0.220 188 A C 2.308 179.830 177.584 -0.103 0.000 1.253 188 A CA 2.661 54.594 52.037 -0.174 0.000 0.664 188 A CB -0.707 18.203 19.000 -0.150 0.000 0.838 188 A HN 0.444 nan 8.150 nan 0.000 0.460 189 K N -0.651 119.712 120.400 -0.062 0.000 2.044 189 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 189 K C 2.390 178.995 176.600 0.007 0.000 1.049 189 K CA 1.326 57.596 56.287 -0.028 0.000 0.927 189 K CB -0.467 32.022 32.500 -0.018 0.000 0.713 189 K HN 0.499 nan 8.250 nan 0.000 0.443 190 A N 1.406 124.257 122.820 0.051 0.000 1.873 190 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 190 A C 2.491 180.201 177.584 0.209 0.000 1.193 190 A CA 2.232 54.376 52.037 0.179 0.000 0.629 190 A CB -1.485 17.640 19.000 0.208 0.000 0.826 190 A HN 0.466 nan 8.150 nan 0.000 0.447 191 G N -0.542 108.270 108.800 0.021 0.000 2.421 191 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 191 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 191 G C 1.481 176.173 174.900 -0.347 0.000 1.171 191 G CA 1.204 46.009 45.100 -0.492 0.000 0.775 191 G HN 0.521 nan 8.290 nan 0.000 0.543 192 L N 0.879 121.994 121.223 -0.180 0.000 2.131 192 L HA 0.052 4.392 4.340 -0.000 0.000 0.210 192 L C 2.798 179.627 176.870 -0.068 0.000 1.092 192 L CA 2.247 57.019 54.840 -0.114 0.000 0.759 192 L CB -0.774 41.245 42.059 -0.066 0.000 0.903 192 L HN 0.163 nan 8.230 nan 0.000 0.435 193 T N -0.940 113.600 114.554 -0.023 0.000 2.821 193 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 193 T C 1.581 176.298 174.700 0.028 0.000 1.046 193 T CA 1.567 63.677 62.100 0.016 0.000 1.139 193 T CB -0.428 68.478 68.868 0.062 0.000 0.871 193 T HN 0.371 nan 8.240 nan 0.000 0.454 194 F N 1.646 121.529 119.950 -0.113 0.000 2.134 194 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 194 F C 1.908 177.640 175.800 -0.113 0.000 1.097 194 F CA 0.755 58.690 58.000 -0.108 0.000 1.264 194 F CB -0.481 38.337 39.000 -0.302 0.000 1.001 194 F HN 0.052 nan 8.300 nan 0.000 0.479 195 L N -0.099 121.045 121.223 -0.132 0.000 1.976 195 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 195 L C 2.302 179.097 176.870 -0.125 0.000 1.071 195 L CA 1.829 56.594 54.840 -0.124 0.000 0.746 195 L CB -1.157 40.856 42.059 -0.075 0.000 0.890 195 L HN 0.029 nan 8.230 nan 0.000 0.432 196 V N 0.318 120.174 119.914 -0.095 0.000 2.278 196 V HA -0.367 3.753 4.120 -0.000 0.000 0.251 196 V C 2.349 178.378 176.094 -0.107 0.000 1.062 196 V CA 2.175 64.427 62.300 -0.080 0.000 1.038 196 V CB -0.957 30.833 31.823 -0.054 0.000 0.646 196 V HN 0.514 nan 8.190 nan 0.000 0.447 197 D N -0.279 120.036 120.400 -0.141 0.000 2.144 197 D HA -0.120 4.519 4.640 -0.000 0.000 0.199 197 D C 2.124 178.299 176.300 -0.207 0.000 0.984 197 D CA 1.064 54.967 54.000 -0.163 0.000 0.834 197 D CB -0.186 40.515 40.800 -0.164 0.000 0.955 197 D HN 0.363 nan 8.370 nan 0.000 0.465 198 L N 0.410 121.478 121.223 -0.259 0.000 2.131 198 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 198 L C 2.348 179.157 176.870 -0.102 0.000 1.092 198 L CA 0.664 55.412 54.840 -0.154 0.000 0.759 198 L CB -0.090 41.910 42.059 -0.098 0.000 0.903 198 L HN 0.037 nan 8.230 nan 0.000 0.435 199 I N -1.252 119.256 120.570 -0.103 0.000 2.400 199 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 199 I C 2.373 178.426 176.117 -0.107 0.000 1.109 199 I CA 0.547 61.797 61.300 -0.084 0.000 1.425 199 I CB -0.088 37.871 38.000 -0.069 0.000 1.094 199 I HN 0.040 nan 8.210 nan 0.000 0.425 200 K N 1.381 121.712 120.400 -0.115 0.000 2.063 200 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 200 K C 1.219 177.730 176.600 -0.148 0.000 1.048 200 K CA 1.566 57.788 56.287 -0.109 0.000 0.928 200 K CB -0.353 32.091 32.500 -0.094 0.000 0.713 200 K HN 0.341 nan 8.250 nan 0.000 0.442 201 N N 0.752 119.312 118.700 -0.233 0.000 2.362 201 N HA 0.009 4.749 4.740 -0.000 0.000 0.204 201 N C -0.904 174.320 175.510 -0.478 0.000 1.166 201 N CA -0.066 52.766 53.050 -0.363 0.000 0.831 201 N CB 0.354 38.554 38.487 -0.479 0.000 1.008 201 N HN 0.002 nan 8.380 nan 0.000 0.472 202 K N -0.423 119.819 120.400 -0.264 0.000 3.117 202 K HA -0.247 4.073 4.320 -0.000 0.000 0.269 202 K C -0.544 176.023 176.600 -0.055 0.000 1.098 202 K CA 0.875 57.076 56.287 -0.142 0.000 0.785 202 K CB -2.485 29.959 32.500 -0.092 0.000 1.242 202 K HN 0.684 nan 8.250 nan 0.000 0.491 203 H N -1.381 117.681 119.070 -0.013 0.000 2.740 203 H HA 0.346 4.902 4.556 -0.000 0.000 0.265 203 H C 0.761 176.099 175.328 0.017 0.000 0.978 203 H CA -0.023 56.029 56.048 0.007 0.000 1.198 203 H CB 0.528 30.294 29.762 0.008 0.000 1.467 203 H HN 0.090 nan 8.280 nan 0.000 0.511 204 M N 0.519 120.177 119.600 0.096 0.000 2.578 204 M HA 0.239 4.719 4.480 -0.000 0.000 0.276 204 M C -1.465 174.828 176.300 -0.012 0.000 1.245 204 M CA -0.895 54.430 55.300 0.041 0.000 0.871 204 M CB 2.645 35.268 32.600 0.039 0.000 1.722 204 M HN 0.024 nan 8.290 nan 0.000 0.473 205 N N 0.484 119.163 118.700 -0.035 0.000 2.362 205 N HA 0.465 5.204 4.740 -0.000 0.000 0.298 205 N C 0.234 175.702 175.510 -0.069 0.000 1.048 205 N CA -0.267 52.756 53.050 -0.045 0.000 0.858 205 N CB 1.890 40.357 38.487 -0.034 0.000 1.218 205 N HN 0.814 nan 8.380 nan 0.000 0.488 206 A N 1.041 123.825 122.820 -0.059 0.000 2.125 206 A HA -0.178 4.141 4.320 -0.000 0.000 0.219 206 A C 0.951 178.499 177.584 -0.059 0.000 1.156 206 A CA 1.475 53.475 52.037 -0.062 0.000 0.671 206 A CB -0.395 18.578 19.000 -0.045 0.000 0.794 206 A HN 0.748 nan 8.150 nan 0.000 0.459 207 D N -1.826 118.543 120.400 -0.051 0.000 2.349 207 D HA 0.061 4.701 4.640 -0.000 0.000 0.214 207 D C 0.193 176.462 176.300 -0.052 0.000 1.063 207 D CA 0.315 54.290 54.000 -0.041 0.000 0.847 207 D CB -0.828 39.957 40.800 -0.026 0.000 0.933 207 D HN 0.087 nan 8.370 nan 0.000 0.513 208 T N 2.192 116.697 114.554 -0.082 0.000 2.792 208 T HA 0.196 4.546 4.350 -0.000 0.000 0.286 208 T C -0.006 174.626 174.700 -0.112 0.000 0.970 208 T CA 0.091 62.129 62.100 -0.102 0.000 1.187 208 T CB 0.427 69.203 68.868 -0.154 0.000 0.915 208 T HN 0.361 nan 8.240 nan 0.000 0.529 209 D N 1.890 122.248 120.400 -0.070 0.000 2.607 209 D HA 0.141 4.781 4.640 -0.000 0.000 0.253 209 D C 1.125 177.393 176.300 -0.052 0.000 1.171 209 D CA -0.873 53.103 54.000 -0.040 0.000 1.084 209 D CB -0.045 40.767 40.800 0.019 0.000 1.203 209 D HN 0.317 nan 8.370 nan 0.000 0.629 210 Y N 0.355 120.597 120.300 -0.097 0.000 2.163 210 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 210 Y C 2.521 178.402 175.900 -0.033 0.000 1.136 210 Y CA 2.362 60.404 58.100 -0.096 0.000 1.147 210 Y CB -0.219 38.217 38.460 -0.040 0.000 0.987 210 Y HN 0.275 nan 8.280 nan 0.000 0.509 211 S N 0.294 116.088 115.700 0.157 0.000 2.356 211 S HA -0.166 4.304 4.470 -0.000 0.000 0.223 211 S C 1.854 176.459 174.600 0.008 0.000 1.032 211 S CA 1.503 59.762 58.200 0.100 0.000 1.005 211 S CB -0.374 62.885 63.200 0.099 0.000 0.867 211 S HN 0.373 nan 8.310 nan 0.000 0.449 212 I N 2.143 122.707 120.570 -0.009 0.000 2.286 212 I HA -0.089 4.081 4.170 -0.000 0.000 0.248 212 I C 2.652 178.746 176.117 -0.037 0.000 1.115 212 I CA 1.009 62.297 61.300 -0.020 0.000 1.392 212 I CB -1.952 36.034 38.000 -0.023 0.000 1.065 212 I HN 0.222 nan 8.210 nan 0.000 0.418 213 A N 0.482 123.248 122.820 -0.090 0.000 1.898 213 A HA -0.218 4.101 4.320 -0.000 0.000 0.216 213 A C 2.410 179.956 177.584 -0.064 0.000 1.181 213 A CA 1.661 53.646 52.037 -0.087 0.000 0.620 213 A CB -0.618 18.284 19.000 -0.163 0.000 0.819 213 A HN 0.501 nan 8.150 nan 0.000 0.442 214 E N -0.081 120.029 120.200 -0.151 0.000 2.028 214 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 214 E C 2.182 178.800 176.600 0.030 0.000 0.988 214 E CA 1.067 57.414 56.400 -0.088 0.000 0.799 214 E CB -0.289 29.322 29.700 -0.148 0.000 0.755 214 E HN 0.492 nan 8.360 nan 0.000 0.447 215 A N 1.441 124.271 122.820 0.017 0.000 1.865 215 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 215 A C 2.481 180.085 177.584 0.034 0.000 1.191 215 A CA 2.226 54.280 52.037 0.028 0.000 0.623 215 A CB -1.132 17.880 19.000 0.020 0.000 0.826 215 A HN 0.448 nan 8.150 nan 0.000 0.444 216 A N -1.499 121.344 122.820 0.038 0.000 1.917 216 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 216 A C 2.117 179.740 177.584 0.065 0.000 1.182 216 A CA 1.852 53.916 52.037 0.044 0.000 0.633 216 A CB -0.712 18.318 19.000 0.050 0.000 0.819 216 A HN 0.720 nan 8.150 nan 0.000 0.448 217 F N 0.813 120.744 119.950 -0.031 0.000 2.149 217 F HA -0.077 4.450 4.527 -0.000 0.000 0.294 217 F C 2.022 177.801 175.800 -0.036 0.000 1.095 217 F CA 1.868 59.851 58.000 -0.028 0.000 1.276 217 F CB -0.317 38.660 39.000 -0.038 0.000 1.023 217 F HN 0.297 nan 8.300 nan 0.000 0.480 218 N N -0.006 118.744 118.700 0.085 0.000 2.381 218 N HA -0.132 4.608 4.740 -0.000 0.000 0.182 218 N C 0.918 176.379 175.510 -0.082 0.000 1.025 218 N CA 0.676 53.722 53.050 -0.008 0.000 0.888 218 N CB -0.124 38.396 38.487 0.055 0.000 0.965 218 N HN 0.290 nan 8.380 nan 0.000 0.438 219 K N 0.482 120.842 120.400 -0.067 0.000 2.476 219 K HA 0.098 4.418 4.320 -0.000 0.000 0.196 219 K C 0.731 177.268 176.600 -0.105 0.000 1.025 219 K CA -0.020 56.228 56.287 -0.064 0.000 1.138 219 K CB 0.402 32.884 32.500 -0.031 0.000 0.860 219 K HN 0.159 nan 8.250 nan 0.000 0.515 220 G N 2.247 110.928 108.800 -0.197 0.000 2.258 220 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.274 220 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.274 220 G C 0.419 175.231 174.900 -0.147 0.000 1.021 220 G CA 0.732 45.692 45.100 -0.233 0.000 0.798 220 G HN 0.543 nan 8.290 nan 0.000 0.507 221 E N -1.194 118.945 120.200 -0.102 0.000 2.385 221 E HA 0.116 4.465 4.350 -0.000 0.000 0.194 221 E C 1.071 177.658 176.600 -0.021 0.000 1.013 221 E CA 0.783 57.156 56.400 -0.046 0.000 0.866 221 E CB 0.498 30.186 29.700 -0.019 0.000 0.832 221 E HN 0.335 nan 8.360 nan 0.000 0.500 222 T N -1.052 113.490 114.554 -0.020 0.000 2.893 222 T HA 0.472 4.822 4.350 -0.000 0.000 0.291 222 T C 0.283 175.021 174.700 0.063 0.000 1.028 222 T CA -0.273 61.863 62.100 0.061 0.000 0.995 222 T CB 1.727 70.686 68.868 0.151 0.000 1.051 222 T HN -0.013 nan 8.240 nan 0.000 0.470 223 A N 3.904 126.791 122.820 0.113 0.000 2.072 223 A HA 0.443 4.763 4.320 -0.000 0.000 0.216 223 A C 0.689 178.483 177.584 0.350 0.000 1.156 223 A CA 0.739 52.864 52.037 0.147 0.000 0.701 223 A CB -0.216 18.846 19.000 0.104 0.000 0.816 223 A HN 0.747 nan 8.150 nan 0.000 0.458 224 M N -2.712 117.120 119.600 0.386 0.000 2.644 224 M HA 0.493 4.973 4.480 -0.000 0.000 0.273 224 M C -0.708 175.708 176.300 0.194 0.000 1.253 224 M CA -0.320 55.183 55.300 0.339 0.000 0.852 224 M CB 2.325 35.010 32.600 0.141 0.000 1.708 224 M HN 0.007 nan 8.290 nan 0.000 0.471 225 T N 0.524 115.018 114.554 -0.101 0.000 2.769 225 T HA 0.770 5.120 4.350 -0.000 0.000 0.306 225 T C -2.147 172.464 174.700 -0.148 0.000 1.400 225 T CA -0.545 61.485 62.100 -0.116 0.000 1.007 225 T CB 1.550 70.236 68.868 -0.303 0.000 1.392 225 T HN 0.593 nan 8.240 nan 0.000 0.500 226 I N 3.303 123.851 120.570 -0.036 0.000 2.465 226 I HA 0.598 4.768 4.170 -0.000 0.000 0.291 226 I C -0.131 176.088 176.117 0.170 0.000 1.014 226 I CA -0.719 60.575 61.300 -0.011 0.000 1.093 226 I CB 1.853 39.755 38.000 -0.164 0.000 1.267 226 I HN 0.525 nan 8.210 nan 0.000 0.431 227 N N 2.511 121.299 118.700 0.147 0.000 3.261 227 N HA 0.466 5.205 4.740 -0.000 0.000 0.248 227 N C -0.931 174.502 175.510 -0.128 0.000 1.498 227 N CA -0.360 52.823 53.050 0.222 0.000 0.884 227 N CB 2.063 40.582 38.487 0.053 0.000 1.428 227 N HN 0.667 nan 8.380 nan 0.000 0.517 228 G N 0.033 108.396 108.800 -0.730 0.000 2.613 228 G HA2 0.465 4.425 3.960 -0.000 0.000 0.303 228 G HA3 0.465 4.425 3.960 -0.000 0.000 0.303 228 G C -1.896 172.013 174.900 -1.651 0.000 1.312 228 G CA -1.018 43.190 45.100 -1.487 0.000 1.036 228 G HN 0.333 nan 8.290 nan 0.000 0.513 229 P HA -0.117 nan 4.420 nan 0.000 0.217 229 P C 1.331 177.775 177.300 -1.427 0.000 1.148 229 P CA 1.640 63.430 63.100 -2.184 0.000 0.828 229 P CB -0.007 30.887 31.700 -1.342 0.000 0.783 230 W N -0.494 120.493 121.300 -0.522 0.000 2.468 230 W HA 0.106 4.766 4.660 -0.000 0.000 0.262 230 W C 1.741 178.172 176.519 -0.147 0.000 1.241 230 W CA 0.816 58.001 57.345 -0.266 0.000 1.232 230 W CB -1.796 27.562 29.460 -0.171 0.000 1.124 230 W HN -0.133 nan 8.180 nan 0.000 0.597 231 A N -0.123 122.443 122.820 -0.424 0.000 2.081 231 A HA 0.070 4.390 4.320 -0.000 0.000 0.214 231 A C 1.567 179.168 177.584 0.028 0.000 1.158 231 A CA 0.702 52.696 52.037 -0.071 0.000 0.724 231 A CB -1.116 17.811 19.000 -0.122 0.000 0.826 231 A HN 0.357 nan 8.150 nan 0.000 0.463 232 W N 0.507 121.728 121.300 -0.131 0.000 2.338 232 W HA -0.167 4.492 4.660 -0.000 0.000 0.304 232 W C 2.746 179.229 176.519 -0.061 0.000 1.212 232 W CA 0.687 57.960 57.345 -0.119 0.000 1.264 232 W CB -1.570 27.913 29.460 0.037 0.000 1.142 232 W HN 0.410 nan 8.180 nan 0.000 0.512 233 S N 0.997 116.829 115.700 0.221 0.000 2.404 233 S HA -0.262 4.208 4.470 -0.000 0.000 0.230 233 S C 1.800 176.456 174.600 0.093 0.000 1.046 233 S CA 2.131 60.417 58.200 0.143 0.000 1.135 233 S CB -0.623 62.634 63.200 0.096 0.000 1.056 233 S HN 0.214 nan 8.310 nan 0.000 0.426 234 N N 1.302 120.045 118.700 0.072 0.000 2.348 234 N HA -0.013 4.727 4.740 -0.000 0.000 0.185 234 N C 1.730 177.255 175.510 0.024 0.000 1.019 234 N CA 1.291 54.372 53.050 0.052 0.000 0.880 234 N CB -0.505 38.022 38.487 0.067 0.000 0.965 234 N HN 0.563 nan 8.380 nan 0.000 0.437 235 I N 0.694 121.245 120.570 -0.031 0.000 2.617 235 I HA -0.145 4.024 4.170 -0.000 0.000 0.256 235 I C 1.368 177.469 176.117 -0.027 0.000 1.167 235 I CA 0.788 62.009 61.300 -0.131 0.000 1.469 235 I CB -0.135 37.519 38.000 -0.578 0.000 1.098 235 I HN -0.060 nan 8.210 nan 0.000 0.436 236 D N 0.736 121.173 120.400 0.061 0.000 2.144 236 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 236 D C 1.893 178.243 176.300 0.084 0.000 0.978 236 D CA 1.380 55.465 54.000 0.140 0.000 0.833 236 D CB -0.138 40.754 40.800 0.154 0.000 0.961 236 D HN 0.262 nan 8.370 nan 0.000 0.470 237 T N 0.016 114.605 114.554 0.059 0.000 3.160 237 T HA -0.033 4.317 4.350 -0.000 0.000 0.257 237 T C 1.669 176.388 174.700 0.031 0.000 1.147 237 T CA 0.659 62.785 62.100 0.043 0.000 1.064 237 T CB 0.006 68.897 68.868 0.038 0.000 0.949 237 T HN 0.133 nan 8.240 nan 0.000 0.526 238 S N 0.373 116.091 115.700 0.030 0.000 2.603 238 S HA 0.284 4.754 4.470 -0.000 0.000 0.232 238 S C 1.120 175.727 174.600 0.012 0.000 1.016 238 S CA -0.357 57.850 58.200 0.012 0.000 0.976 238 S CB 0.059 63.258 63.200 -0.002 0.000 0.921 238 S HN 0.210 nan 8.310 nan 0.000 0.516 239 K N 0.951 121.372 120.400 0.036 0.000 3.445 239 K HA -0.176 4.144 4.320 -0.000 0.000 0.316 239 K C -0.340 176.282 176.600 0.036 0.000 1.278 239 K CA 0.937 57.245 56.287 0.036 0.000 0.976 239 K CB -2.325 30.182 32.500 0.013 0.000 1.238 239 K HN 0.470 nan 8.250 nan 0.000 0.430 240 V N 2.111 122.046 119.914 0.034 0.000 2.694 240 V HA -0.090 4.030 4.120 -0.000 0.000 0.306 240 V C 1.054 177.213 176.094 0.109 0.000 1.054 240 V CA 0.658 62.965 62.300 0.011 0.000 1.161 240 V CB 0.677 32.459 31.823 -0.069 0.000 0.916 240 V HN 0.375 nan 8.190 nan 0.000 0.490 241 N N 4.618 123.330 118.700 0.020 0.000 2.807 241 N HA 0.178 4.918 4.740 -0.000 0.000 0.259 241 N C -0.603 174.879 175.510 -0.046 0.000 1.149 241 N CA -0.433 52.600 53.050 -0.028 0.000 1.042 241 N CB -0.159 38.284 38.487 -0.073 0.000 1.367 241 N HN 0.597 nan 8.380 nan 0.000 0.516 242 Y N 0.279 120.494 120.300 -0.142 0.000 2.458 242 Y HA 0.893 5.443 4.550 -0.000 0.000 0.322 242 Y C 0.506 176.195 175.900 -0.351 0.000 1.259 242 Y CA -1.513 56.476 58.100 -0.185 0.000 1.302 242 Y CB 0.650 39.134 38.460 0.039 0.000 1.314 242 Y HN 0.189 nan 8.280 nan 0.000 0.509 243 G N -0.171 108.332 108.800 -0.495 0.000 2.659 243 G HA2 0.557 4.517 3.960 -0.000 0.000 0.296 243 G HA3 0.557 4.517 3.960 -0.000 0.000 0.296 243 G C -2.274 172.546 174.900 -0.132 0.000 1.369 243 G CA -1.056 43.724 45.100 -0.533 0.000 0.937 243 G HN 0.676 nan 8.290 nan 0.000 0.485 244 V N 1.029 120.901 119.914 -0.070 0.000 2.350 244 V HA 0.658 4.778 4.120 -0.000 0.000 0.285 244 V C 0.359 176.504 176.094 0.086 0.000 1.014 244 V CA -0.366 61.953 62.300 0.033 0.000 0.831 244 V CB 0.860 32.621 31.823 -0.102 0.000 1.000 244 V HN 0.910 nan 8.190 nan 0.000 0.433 245 T N 3.492 118.129 114.554 0.138 0.000 2.718 245 T HA 0.650 5.000 4.350 -0.000 0.000 0.267 245 T C -0.212 174.495 174.700 0.012 0.000 0.957 245 T CA -0.347 61.789 62.100 0.061 0.000 1.025 245 T CB 1.839 70.709 68.868 0.005 0.000 1.355 245 T HN 0.291 nan 8.240 nan 0.000 0.572 246 V N 2.296 122.192 119.914 -0.029 0.000 2.924 246 V HA 0.325 4.444 4.120 -0.000 0.000 0.305 246 V C 0.526 176.580 176.094 -0.067 0.000 1.073 246 V CA -0.438 61.841 62.300 -0.034 0.000 1.098 246 V CB 0.325 32.123 31.823 -0.042 0.000 1.000 246 V HN 0.632 nan 8.190 nan 0.000 0.484 247 L N 5.034 126.228 121.223 -0.049 0.000 2.436 247 L HA 0.343 4.683 4.340 -0.000 0.000 0.265 247 L C -1.856 174.941 176.870 -0.121 0.000 1.168 247 L CA -1.537 53.251 54.840 -0.086 0.000 0.815 247 L CB 0.837 42.897 42.059 0.001 0.000 1.109 247 L HN 0.494 nan 8.230 nan 0.000 0.462 248 P HA 0.049 nan 4.420 nan 0.000 0.269 248 P C -0.571 176.736 177.300 0.012 0.000 1.215 248 P CA -0.336 62.562 63.100 -0.337 0.000 0.780 248 P CB 0.503 31.669 31.700 -0.890 0.000 0.898 249 T N -0.942 113.671 114.554 0.098 0.000 2.902 249 T HA 0.566 4.916 4.350 -0.000 0.000 0.280 249 T C -0.750 174.191 174.700 0.402 0.000 0.992 249 T CA -0.478 61.749 62.100 0.212 0.000 1.015 249 T CB 0.609 69.522 68.868 0.075 0.000 1.044 249 T HN 0.291 nan 8.240 nan 0.000 0.520 250 F N 1.175 121.159 119.950 0.057 0.000 2.562 250 F HA 0.490 5.016 4.527 -0.000 0.000 0.319 250 F C 0.243 175.968 175.800 -0.124 0.000 1.154 250 F CA -1.390 56.547 58.000 -0.106 0.000 0.931 250 F CB 1.279 40.110 39.000 -0.281 0.000 1.198 250 F HN 0.903 nan 8.300 nan 0.000 0.444 251 K N 4.529 124.558 120.400 -0.618 0.000 3.077 251 K HA -0.198 4.122 4.320 -0.000 0.000 0.264 251 K C 0.984 177.427 176.600 -0.261 0.000 1.008 251 K CA 0.869 56.831 56.287 -0.542 0.000 0.740 251 K CB -1.654 30.372 32.500 -0.789 0.000 1.273 251 K HN 1.454 nan 8.250 nan 0.000 0.477 252 G N -0.834 107.876 108.800 -0.149 0.000 2.284 252 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.261 252 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.261 252 G C 0.074 174.945 174.900 -0.049 0.000 0.997 252 G CA 0.650 45.701 45.100 -0.081 0.000 0.621 252 G HN 0.322 nan 8.290 nan 0.000 0.534 253 Q N 0.931 120.699 119.800 -0.053 0.000 2.260 253 Q HA 0.453 4.792 4.340 -0.000 0.000 0.242 253 Q C -2.462 173.560 176.000 0.038 0.000 0.932 253 Q CA -1.629 54.165 55.803 -0.014 0.000 0.891 253 Q CB 1.332 30.053 28.738 -0.027 0.000 1.222 253 Q HN 0.252 nan 8.270 nan 0.000 0.453 254 P HA 0.123 nan 4.420 nan 0.000 0.278 254 P C -0.751 176.585 177.300 0.061 0.000 1.238 254 P CA -0.209 62.921 63.100 0.050 0.000 0.794 254 P CB 0.749 32.465 31.700 0.028 0.000 0.955 255 S N 2.346 118.107 115.700 0.101 0.000 2.516 255 S HA 0.088 4.558 4.470 -0.000 0.000 0.282 255 S C 0.132 174.746 174.600 0.023 0.000 1.286 255 S CA -0.055 58.195 58.200 0.083 0.000 1.066 255 S CB -0.335 62.980 63.200 0.192 0.000 0.884 255 S HN 0.256 nan 8.310 nan 0.000 0.491 256 K N 4.562 124.936 120.400 -0.044 0.000 2.354 256 K HA 0.304 4.624 4.320 -0.000 0.000 0.257 256 K C -2.555 174.035 176.600 -0.017 0.000 1.062 256 K CA -1.741 54.527 56.287 -0.032 0.000 0.971 256 K CB 1.027 33.484 32.500 -0.071 0.000 1.305 256 K HN 0.378 nan 8.250 nan 0.000 0.449 257 P HA 0.119 nan 4.420 nan 0.000 0.282 257 P C -0.750 176.717 177.300 0.279 0.000 1.249 257 P CA -0.500 62.678 63.100 0.130 0.000 0.806 257 P CB 0.660 32.398 31.700 0.064 0.000 0.984 258 F N 1.837 121.979 119.950 0.322 0.000 2.444 258 F HA 0.097 4.624 4.527 -0.000 0.000 0.360 258 F C 0.524 176.506 175.800 0.303 0.000 1.106 258 F CA -0.667 57.538 58.000 0.341 0.000 1.170 258 F CB 0.273 39.509 39.000 0.394 0.000 1.113 258 F HN -0.013 nan 8.300 nan 0.000 0.521 259 V N 4.374 124.615 119.914 0.545 0.000 2.530 259 V HA 0.539 4.659 4.120 -0.000 0.000 0.282 259 V C 0.632 177.000 176.094 0.456 0.000 1.048 259 V CA -0.490 62.061 62.300 0.419 0.000 0.997 259 V CB 0.878 32.896 31.823 0.325 0.000 0.987 259 V HN 0.848 nan 8.190 nan 0.000 0.477 260 G N 3.074 112.126 108.800 0.420 0.000 2.452 260 G HA2 0.594 4.554 3.960 -0.000 0.000 0.324 260 G HA3 0.594 4.554 3.960 -0.000 0.000 0.324 260 G C -1.152 173.946 174.900 0.331 0.000 1.214 260 G CA -0.502 44.840 45.100 0.404 0.000 0.947 260 G HN 0.551 nan 8.290 nan 0.000 0.478 261 V N 3.233 123.418 119.914 0.452 0.000 2.311 261 V HA 0.221 4.341 4.120 -0.000 0.000 0.275 261 V C 0.302 176.450 176.094 0.089 0.000 1.022 261 V CA -0.772 61.603 62.300 0.125 0.000 0.830 261 V CB 0.940 32.665 31.823 -0.164 0.000 1.012 261 V HN 0.726 nan 8.190 nan 0.000 0.452 262 L N 5.694 126.942 121.223 0.042 0.000 2.540 262 L HA 0.247 4.587 4.340 -0.000 0.000 0.276 262 L C 0.386 177.248 176.870 -0.012 0.000 1.212 262 L CA 1.471 56.329 54.840 0.031 0.000 0.893 262 L CB 0.482 42.581 42.059 0.067 0.000 1.138 262 L HN 0.757 nan 8.230 nan 0.000 0.491 263 S N 3.045 118.708 115.700 -0.063 0.000 2.595 263 S HA 0.903 5.373 4.470 -0.000 0.000 0.281 263 S C -0.956 173.473 174.600 -0.285 0.000 1.117 263 S CA -0.320 57.693 58.200 -0.312 0.000 0.873 263 S CB 1.880 64.583 63.200 -0.828 0.000 1.108 263 S HN 0.914 nan 8.310 nan 0.000 0.477 264 A N 1.055 123.665 122.820 -0.350 0.000 2.332 264 A HA 0.803 5.123 4.320 -0.000 0.000 0.300 264 A C 0.046 177.634 177.584 0.007 0.000 1.153 264 A CA -0.568 51.201 52.037 -0.445 0.000 0.764 264 A CB 0.687 19.198 19.000 -0.814 0.000 1.174 264 A HN 0.928 nan 8.150 nan 0.000 0.467 265 G N 1.048 109.987 108.800 0.231 0.000 2.432 265 G HA2 0.610 4.570 3.960 -0.000 0.000 0.331 265 G HA3 0.610 4.570 3.960 -0.000 0.000 0.331 265 G C -0.685 174.260 174.900 0.075 0.000 1.170 265 G CA -0.670 44.609 45.100 0.298 0.000 0.943 265 G HN 0.676 nan 8.290 nan 0.000 0.483 266 I N 1.630 122.257 120.570 0.095 0.000 2.336 266 I HA 0.148 4.318 4.170 -0.000 0.000 0.292 266 I C 0.186 176.332 176.117 0.048 0.000 0.991 266 I CA -0.966 60.362 61.300 0.045 0.000 1.227 266 I CB 1.527 39.573 38.000 0.077 0.000 1.366 266 I HN 0.346 nan 8.210 nan 0.000 0.466 267 N N 4.268 122.984 118.700 0.027 0.000 2.357 267 N HA -0.029 4.711 4.740 -0.000 0.000 0.257 267 N C 0.882 176.410 175.510 0.031 0.000 1.250 267 N CA 0.368 53.463 53.050 0.075 0.000 0.862 267 N CB 1.420 39.922 38.487 0.025 0.000 1.066 267 N HN 0.821 nan 8.380 nan 0.000 0.468 268 A N 3.853 126.690 122.820 0.029 0.000 2.019 268 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 268 A C 1.757 179.328 177.584 -0.021 0.000 1.164 268 A CA 1.690 53.730 52.037 0.006 0.000 0.644 268 A CB -0.332 18.669 19.000 0.002 0.000 0.805 268 A HN 0.745 nan 8.150 nan 0.000 0.449 269 A N -0.711 122.082 122.820 -0.046 0.000 2.251 269 A HA 0.382 4.702 4.320 -0.000 0.000 0.209 269 A C 1.204 178.756 177.584 -0.052 0.000 1.187 269 A CA 0.579 52.582 52.037 -0.057 0.000 0.823 269 A CB -0.459 18.489 19.000 -0.088 0.000 0.846 269 A HN 0.372 nan 8.150 nan 0.000 0.486 270 S N 0.744 116.419 115.700 -0.041 0.000 2.531 270 S HA 0.330 4.800 4.470 -0.000 0.000 0.279 270 S C -1.496 173.086 174.600 -0.029 0.000 1.305 270 S CA -1.152 57.022 58.200 -0.043 0.000 1.058 270 S CB 0.786 63.962 63.200 -0.041 0.000 0.899 270 S HN 0.232 nan 8.310 nan 0.000 0.493 271 P HA 0.125 nan 4.420 nan 0.000 0.240 271 P C 0.046 177.339 177.300 -0.012 0.000 1.190 271 P CA 0.432 63.520 63.100 -0.020 0.000 0.781 271 P CB 0.073 31.760 31.700 -0.023 0.000 0.931 272 N N -0.034 118.656 118.700 -0.018 0.000 2.279 272 N HA 0.087 4.827 4.740 -0.000 0.000 0.226 272 N C 0.995 176.504 175.510 -0.002 0.000 1.126 272 N CA -0.039 53.005 53.050 -0.010 0.000 0.846 272 N CB 0.130 38.602 38.487 -0.025 0.000 1.050 272 N HN 0.213 nan 8.380 nan 0.000 0.502 273 K N 0.680 121.083 120.400 0.004 0.000 2.218 273 K HA -0.192 4.127 4.320 -0.000 0.000 0.205 273 K C 1.581 178.203 176.600 0.035 0.000 1.046 273 K CA 1.121 57.420 56.287 0.019 0.000 0.933 273 K CB 0.247 32.760 32.500 0.022 0.000 0.728 273 K HN 0.049 nan 8.250 nan 0.000 0.454 274 E N 1.045 121.267 120.200 0.036 0.000 2.076 274 E HA -0.040 4.310 4.350 -0.000 0.000 0.190 274 E C 1.713 178.359 176.600 0.076 0.000 0.979 274 E CA 0.870 57.301 56.400 0.052 0.000 0.807 274 E CB -0.038 29.690 29.700 0.046 0.000 0.761 274 E HN 0.192 nan 8.360 nan 0.000 0.454 275 L N -0.118 121.152 121.223 0.078 0.000 2.056 275 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 275 L C 2.490 179.393 176.870 0.056 0.000 1.078 275 L CA 1.027 55.947 54.840 0.134 0.000 0.749 275 L CB -0.650 41.487 42.059 0.130 0.000 0.901 275 L HN 0.151 nan 8.230 nan 0.000 0.433 276 A N 1.584 124.401 122.820 -0.004 0.000 1.873 276 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 276 A C 2.344 179.936 177.584 0.012 0.000 1.193 276 A CA 2.550 54.567 52.037 -0.033 0.000 0.629 276 A CB -0.612 18.378 19.000 -0.016 0.000 0.826 276 A HN 0.553 nan 8.150 nan 0.000 0.447 277 K N -0.851 119.571 120.400 0.036 0.000 2.097 277 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 277 K C 1.549 178.132 176.600 -0.028 0.000 1.049 277 K CA 1.604 57.893 56.287 0.002 0.000 0.933 277 K CB -0.260 32.291 32.500 0.084 0.000 0.717 277 K HN 0.371 nan 8.250 nan 0.000 0.442 278 E N 0.630 120.878 120.200 0.081 0.000 2.077 278 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 278 E C 1.886 178.617 176.600 0.218 0.000 0.989 278 E CA 1.200 57.712 56.400 0.186 0.000 0.800 278 E CB -0.376 29.512 29.700 0.314 0.000 0.746 278 E HN 0.466 nan 8.360 nan 0.000 0.452 279 F N 1.317 121.177 119.950 -0.150 0.000 2.146 279 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 279 F C 2.120 177.820 175.800 -0.167 0.000 1.096 279 F CA 1.060 58.792 58.000 -0.447 0.000 1.275 279 F CB -0.115 38.254 39.000 -1.051 0.000 1.008 279 F HN -0.105 nan 8.300 nan 0.000 0.480 280 L N -0.272 120.847 121.223 -0.174 0.000 2.179 280 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 280 L C 2.198 178.843 176.870 -0.374 0.000 1.096 280 L CA 1.292 55.923 54.840 -0.349 0.000 0.779 280 L CB -0.543 41.179 42.059 -0.562 0.000 0.922 280 L HN 0.175 nan 8.230 nan 0.000 0.443 281 E N -0.276 119.724 120.200 -0.334 0.000 2.216 281 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 281 E C 0.977 177.655 176.600 0.131 0.000 0.973 281 E CA 0.404 56.687 56.400 -0.195 0.000 0.851 281 E CB 0.307 29.680 29.700 -0.545 0.000 0.804 281 E HN 0.431 nan 8.360 nan 0.000 0.477 282 N N -0.854 117.904 118.700 0.096 0.000 2.187 282 N HA 0.067 4.806 4.740 -0.000 0.000 0.212 282 N C 0.113 175.570 175.510 -0.088 0.000 1.152 282 N CA 0.302 53.402 53.050 0.084 0.000 0.872 282 N CB 0.683 39.249 38.487 0.132 0.000 1.025 282 N HN 0.164 nan 8.380 nan 0.000 0.514 283 Y N -0.580 119.609 120.300 -0.184 0.000 2.723 283 Y HA 0.242 4.792 4.550 -0.000 0.000 0.272 283 Y C 1.646 177.332 175.900 -0.356 0.000 1.142 283 Y CA -0.207 57.738 58.100 -0.259 0.000 1.217 283 Y CB 0.228 38.485 38.460 -0.338 0.000 1.391 283 Y HN -0.100 nan 8.280 nan 0.000 0.479 284 L N -0.203 120.817 121.223 -0.339 0.000 2.187 284 L HA 0.224 4.564 4.340 -0.000 0.000 0.197 284 L C 0.945 177.743 176.870 -0.119 0.000 1.090 284 L CA 1.407 56.097 54.840 -0.249 0.000 0.781 284 L CB -0.520 41.389 42.059 -0.249 0.000 0.956 284 L HN 0.045 nan 8.230 nan 0.000 0.463 285 L N 1.680 122.870 121.223 -0.055 0.000 3.168 285 L HA 0.065 4.405 4.340 -0.000 0.000 0.253 285 L C -0.139 176.719 176.870 -0.020 0.000 1.384 285 L CA 0.134 54.984 54.840 0.017 0.000 1.131 285 L CB -1.808 40.365 42.059 0.190 0.000 1.552 285 L HN 0.483 nan 8.230 nan 0.000 0.431 286 T N -6.823 107.679 114.554 -0.086 0.000 2.907 286 T HA 0.273 4.623 4.350 -0.000 0.000 0.292 286 T C 0.626 175.225 174.700 -0.169 0.000 1.043 286 T CA -0.866 61.172 62.100 -0.103 0.000 1.003 286 T CB 2.255 71.056 68.868 -0.112 0.000 1.084 286 T HN -0.042 nan 8.240 nan 0.000 0.483 287 D N 0.911 121.235 120.400 -0.125 0.000 2.126 287 D HA -0.192 4.447 4.640 -0.000 0.000 0.190 287 D C 2.047 178.140 176.300 -0.345 0.000 1.001 287 D CA 2.286 56.190 54.000 -0.161 0.000 0.841 287 D CB -0.022 40.794 40.800 0.027 0.000 0.949 287 D HN 0.936 nan 8.370 nan 0.000 0.446 288 E N -0.353 119.732 120.200 -0.192 0.000 2.204 288 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 288 E C 2.212 178.692 176.600 -0.200 0.000 0.989 288 E CA 1.178 57.478 56.400 -0.168 0.000 0.824 288 E CB -0.500 29.143 29.700 -0.095 0.000 0.756 288 E HN 0.288 nan 8.360 nan 0.000 0.477 289 G N 1.911 110.586 108.800 -0.210 0.000 2.402 289 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 289 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 289 G C 1.657 176.434 174.900 -0.205 0.000 1.162 289 G CA 0.633 45.630 45.100 -0.171 0.000 0.777 289 G HN 0.149 nan 8.290 nan 0.000 0.539 290 L N 1.034 122.050 121.223 -0.345 0.000 2.109 290 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 290 L C 2.965 179.624 176.870 -0.351 0.000 1.086 290 L CA 1.444 56.082 54.840 -0.337 0.000 0.760 290 L CB -0.502 41.335 42.059 -0.370 0.000 0.910 290 L HN 0.495 nan 8.230 nan 0.000 0.437 291 E N 1.123 120.959 120.200 -0.606 0.000 2.204 291 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 291 E C 2.137 178.716 176.600 -0.035 0.000 0.990 291 E CA 1.151 57.447 56.400 -0.173 0.000 0.821 291 E CB -0.190 29.456 29.700 -0.090 0.000 0.750 291 E HN 0.415 nan 8.360 nan 0.000 0.477 292 A N 1.485 124.258 122.820 -0.079 0.000 1.898 292 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 292 A C 2.459 180.039 177.584 -0.006 0.000 1.181 292 A CA 1.500 53.524 52.037 -0.021 0.000 0.620 292 A CB -0.552 18.438 19.000 -0.017 0.000 0.819 292 A HN 0.200 nan 8.150 nan 0.000 0.442 293 V N 0.199 120.102 119.914 -0.019 0.000 2.446 293 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 293 V C 2.260 178.364 176.094 0.017 0.000 1.039 293 V CA 1.973 64.265 62.300 -0.013 0.000 1.045 293 V CB -1.054 30.752 31.823 -0.029 0.000 0.681 293 V HN 0.677 nan 8.190 nan 0.000 0.459 294 N N 1.077 119.813 118.700 0.060 0.000 2.364 294 N HA -0.202 4.538 4.740 -0.000 0.000 0.183 294 N C 1.661 177.241 175.510 0.118 0.000 1.022 294 N CA 1.226 54.350 53.050 0.124 0.000 0.883 294 N CB -0.067 38.571 38.487 0.251 0.000 0.965 294 N HN 0.611 nan 8.380 nan 0.000 0.438 295 K N -0.613 119.841 120.400 0.090 0.000 2.305 295 K HA 0.022 4.342 4.320 -0.000 0.000 0.199 295 K C 1.403 178.034 176.600 0.051 0.000 1.047 295 K CA 0.960 57.295 56.287 0.081 0.000 0.976 295 K CB -0.096 32.445 32.500 0.068 0.000 0.765 295 K HN 0.061 nan 8.250 nan 0.000 0.474 296 D N 0.508 120.921 120.400 0.021 0.000 2.154 296 D HA -0.006 4.634 4.640 -0.000 0.000 0.211 296 D C -0.256 176.033 176.300 -0.018 0.000 0.977 296 D CA 1.028 55.014 54.000 -0.022 0.000 0.869 296 D CB 0.396 41.153 40.800 -0.071 0.000 1.022 296 D HN -0.007 nan 8.370 nan 0.000 0.461 297 K N 0.821 121.216 120.400 -0.010 0.000 2.578 297 K HA 0.392 4.712 4.320 -0.000 0.000 0.250 297 K C -2.660 173.964 176.600 0.040 0.000 0.955 297 K CA -2.102 54.196 56.287 0.019 0.000 0.825 297 K CB 1.986 34.482 32.500 -0.007 0.000 1.151 297 K HN -0.011 nan 8.250 nan 0.000 0.432 298 P HA -0.006 nan 4.420 nan 0.000 0.264 298 P C 0.529 177.816 177.300 -0.021 0.000 1.173 298 P CA 0.222 63.336 63.100 0.022 0.000 0.761 298 P CB 0.618 32.307 31.700 -0.017 0.000 0.794 299 L N 1.443 122.684 121.223 0.031 0.000 2.463 299 L HA 0.256 4.596 4.340 -0.000 0.000 0.219 299 L C 1.466 178.352 176.870 0.026 0.000 1.088 299 L CA 0.866 55.738 54.840 0.053 0.000 0.849 299 L CB -0.562 41.556 42.059 0.098 0.000 1.012 299 L HN 0.760 nan 8.230 nan 0.000 0.468 300 G N 0.336 109.128 108.800 -0.013 0.000 2.484 300 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.225 300 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.225 300 G C -0.150 174.803 174.900 0.088 0.000 1.250 300 G CA -0.358 44.741 45.100 -0.002 0.000 0.926 300 G HN 0.341 nan 8.290 nan 0.000 0.581 301 A N 0.626 123.501 122.820 0.092 0.000 2.544 301 A HA 0.637 4.957 4.320 -0.000 0.000 0.301 301 A C 1.076 178.724 177.584 0.106 0.000 1.368 301 A CA 0.700 52.793 52.037 0.094 0.000 1.045 301 A CB -0.773 18.273 19.000 0.078 0.000 1.129 301 A HN 2.297 nan 8.150 nan 0.000 0.540 302 V N 0.469 120.467 119.914 0.140 0.000 2.963 302 V HA 0.472 4.592 4.120 -0.000 0.000 0.306 302 V C 1.201 177.404 176.094 0.183 0.000 1.077 302 V CA 0.308 62.704 62.300 0.159 0.000 1.124 302 V CB 0.666 32.637 31.823 0.246 0.000 0.987 302 V HN 1.010 nan 8.190 nan 0.000 0.487 303 A N 3.151 126.028 122.820 0.094 0.000 2.123 303 A HA 0.220 4.540 4.320 -0.000 0.000 0.214 303 A C 1.246 178.864 177.584 0.056 0.000 1.152 303 A CA 0.351 52.434 52.037 0.076 0.000 0.728 303 A CB -0.453 18.431 19.000 -0.192 0.000 0.814 303 A HN 1.047 nan 8.150 nan 0.000 0.464 304 L N 1.022 122.272 121.223 0.044 0.000 2.536 304 L HA 0.154 4.494 4.340 -0.000 0.000 0.282 304 L C 1.163 178.002 176.870 -0.053 0.000 1.174 304 L CA 0.281 55.096 54.840 -0.041 0.000 0.989 304 L CB -0.712 41.355 42.059 0.013 0.000 1.311 304 L HN 0.277 nan 8.230 nan 0.000 0.455 305 K N 0.882 121.085 120.400 -0.329 0.000 2.334 305 K HA -0.288 4.032 4.320 -0.000 0.000 0.204 305 K C 1.749 178.258 176.600 -0.152 0.000 1.043 305 K CA 1.973 57.944 56.287 -0.527 0.000 0.933 305 K CB 0.100 32.214 32.500 -0.643 0.000 0.734 305 K HN 0.918 nan 8.250 nan 0.000 0.479 306 S N -0.341 115.321 115.700 -0.064 0.000 2.324 306 S HA -0.135 4.335 4.470 -0.000 0.000 0.210 306 S C 1.828 176.476 174.600 0.080 0.000 1.027 306 S CA 0.412 58.616 58.200 0.007 0.000 0.945 306 S CB -0.891 62.312 63.200 0.005 0.000 0.908 306 S HN 0.370 nan 8.310 nan 0.000 0.496 307 Y N 2.955 123.252 120.300 -0.006 0.000 2.556 307 Y HA -0.045 4.505 4.550 -0.000 0.000 0.290 307 Y C 2.267 178.202 175.900 0.059 0.000 1.149 307 Y CA 1.514 59.627 58.100 0.021 0.000 1.329 307 Y CB -0.319 38.149 38.460 0.014 0.000 0.975 307 Y HN 0.450 nan 8.280 nan 0.000 0.561 308 E N 0.417 120.649 120.200 0.053 0.000 2.170 308 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 308 E C 1.741 178.349 176.600 0.014 0.000 0.981 308 E CA 1.450 57.879 56.400 0.047 0.000 0.830 308 E CB -0.206 29.668 29.700 0.288 0.000 0.775 308 E HN 0.613 nan 8.360 nan 0.000 0.470 309 E N 0.504 120.727 120.200 0.039 0.000 2.204 309 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 309 E C 1.252 177.833 176.600 -0.032 0.000 0.990 309 E CA 1.110 57.528 56.400 0.029 0.000 0.821 309 E CB -0.060 29.662 29.700 0.036 0.000 0.750 309 E HN 0.468 nan 8.360 nan 0.000 0.477 310 E N -0.073 120.068 120.200 -0.097 0.000 2.494 310 E HA -0.028 4.321 4.350 -0.000 0.000 0.193 310 E C 0.866 177.357 176.600 -0.182 0.000 1.074 310 E CA 0.139 56.462 56.400 -0.128 0.000 0.867 310 E CB 0.390 30.006 29.700 -0.141 0.000 0.924 310 E HN 0.103 nan 8.360 nan 0.000 0.502 311 L N -0.870 120.248 121.223 -0.174 0.000 2.854 311 L HA 0.242 4.582 4.340 -0.000 0.000 0.249 311 L C 1.903 178.749 176.870 -0.040 0.000 1.091 311 L CA 0.504 55.264 54.840 -0.134 0.000 0.935 311 L CB 0.058 41.998 42.059 -0.199 0.000 1.367 311 L HN -0.011 nan 8.230 nan 0.000 0.524 312 A N -0.438 122.370 122.820 -0.020 0.000 2.178 312 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 312 A C 1.975 179.555 177.584 -0.006 0.000 1.157 312 A CA 1.122 53.162 52.037 0.004 0.000 0.689 312 A CB -0.338 18.674 19.000 0.020 0.000 0.787 312 A HN 0.167 nan 8.150 nan 0.000 0.465 313 K N 0.672 121.061 120.400 -0.019 0.000 2.155 313 K HA -0.059 4.260 4.320 -0.000 0.000 0.203 313 K C 0.296 176.877 176.600 -0.032 0.000 1.052 313 K CA 0.251 56.523 56.287 -0.024 0.000 0.948 313 K CB -0.429 32.054 32.500 -0.028 0.000 0.728 313 K HN 0.494 nan 8.250 nan 0.000 0.448 314 D N 2.413 122.794 120.400 -0.032 0.000 2.450 314 D HA -0.032 4.608 4.640 -0.000 0.000 0.247 314 D C -1.396 174.865 176.300 -0.064 0.000 1.162 314 D CA -1.536 52.433 54.000 -0.052 0.000 0.879 314 D CB 1.269 42.050 40.800 -0.032 0.000 1.163 314 D HN -0.043 nan 8.370 nan 0.000 0.472 315 P HA -0.162 nan 4.420 nan 0.000 0.218 315 P C 1.148 178.377 177.300 -0.118 0.000 1.148 315 P CA 0.988 64.029 63.100 -0.098 0.000 0.822 315 P CB 0.465 32.093 31.700 -0.119 0.000 0.784 316 R N -0.504 119.865 120.500 -0.217 0.000 2.070 316 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 316 R C 2.490 178.790 176.300 -0.001 0.000 1.138 316 R CA 1.267 57.170 56.100 -0.328 0.000 0.936 316 R CB -1.100 28.619 30.300 -0.968 0.000 0.839 316 R HN 0.135 nan 8.270 nan 0.000 0.429 317 I N 1.211 121.846 120.570 0.108 0.000 2.335 317 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 317 I C 2.448 178.628 176.117 0.106 0.000 1.129 317 I CA 1.440 62.867 61.300 0.212 0.000 1.402 317 I CB -0.565 37.528 38.000 0.155 0.000 1.069 317 I HN 0.220 nan 8.210 nan 0.000 0.424 318 A N 0.120 122.964 122.820 0.041 0.000 1.873 318 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 318 A C 2.538 180.138 177.584 0.026 0.000 1.186 318 A CA 1.841 53.889 52.037 0.017 0.000 0.616 318 A CB -1.091 17.904 19.000 -0.009 0.000 0.823 318 A HN 0.395 nan 8.150 nan 0.000 0.442 319 A N -0.992 121.846 122.820 0.030 0.000 1.877 319 A HA -0.074 4.245 4.320 -0.000 0.000 0.216 319 A C 2.294 179.924 177.584 0.077 0.000 1.186 319 A CA 2.317 54.378 52.037 0.040 0.000 0.620 319 A CB -1.420 17.599 19.000 0.033 0.000 0.822 319 A HN 0.426 nan 8.150 nan 0.000 0.443 320 T N 0.327 114.962 114.554 0.135 0.000 2.597 320 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 320 T C 1.905 176.661 174.700 0.093 0.000 1.053 320 T CA 1.981 64.172 62.100 0.152 0.000 1.165 320 T CB -0.313 68.684 68.868 0.215 0.000 0.863 320 T HN 0.294 nan 8.240 nan 0.000 0.427 321 M N 0.796 120.438 119.600 0.069 0.000 2.296 321 M HA 0.005 4.485 4.480 -0.000 0.000 0.265 321 M C 2.224 178.533 176.300 0.015 0.000 1.064 321 M CA 1.087 56.404 55.300 0.029 0.000 1.109 321 M CB -1.033 31.565 32.600 -0.004 0.000 1.396 321 M HN 0.415 nan 8.290 nan 0.000 0.430 322 E N 0.427 120.640 120.200 0.021 0.000 2.047 322 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 322 E C 1.755 178.368 176.600 0.022 0.000 0.987 322 E CA 0.975 57.382 56.400 0.011 0.000 0.799 322 E CB 0.173 29.878 29.700 0.009 0.000 0.752 322 E HN 0.460 nan 8.360 nan 0.000 0.449 323 N N 0.316 119.039 118.700 0.037 0.000 2.244 323 N HA -0.130 4.609 4.740 -0.000 0.000 0.183 323 N C 1.723 177.268 175.510 0.060 0.000 1.016 323 N CA 1.043 54.121 53.050 0.046 0.000 0.866 323 N CB -0.189 38.330 38.487 0.053 0.000 0.980 323 N HN 0.189 nan 8.380 nan 0.000 0.430 324 A N 1.561 124.420 122.820 0.065 0.000 1.940 324 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 324 A C 2.129 179.749 177.584 0.060 0.000 1.176 324 A CA 1.237 53.323 52.037 0.080 0.000 0.631 324 A CB -0.291 18.751 19.000 0.070 0.000 0.814 324 A HN 0.233 nan 8.150 nan 0.000 0.446 325 Q N -0.405 119.410 119.800 0.026 0.000 2.172 325 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 325 Q C 1.607 177.626 176.000 0.032 0.000 0.964 325 Q CA 1.400 57.210 55.803 0.012 0.000 0.855 325 Q CB -0.285 28.445 28.738 -0.012 0.000 0.918 325 Q HN 0.658 nan 8.270 nan 0.000 0.444 326 K N 0.261 120.684 120.400 0.037 0.000 2.486 326 K HA 0.038 4.358 4.320 -0.000 0.000 0.194 326 K C 0.979 177.612 176.600 0.055 0.000 1.033 326 K CA 0.669 56.980 56.287 0.039 0.000 1.004 326 K CB 0.220 32.739 32.500 0.032 0.000 0.798 326 K HN 0.192 nan 8.250 nan 0.000 0.495 327 G N 0.210 109.059 108.800 0.081 0.000 3.262 327 G HA2 0.427 4.387 3.960 -0.000 0.000 0.229 327 G HA3 0.427 4.387 3.960 -0.000 0.000 0.229 327 G C -1.376 173.627 174.900 0.170 0.000 1.280 327 G CA -0.623 44.545 45.100 0.112 0.000 0.951 327 G HN 0.176 nan 8.290 nan 0.000 0.589 328 E N -1.455 118.906 120.200 0.267 0.000 2.367 328 E HA 0.526 4.875 4.350 -0.000 0.000 0.273 328 E C -1.082 175.801 176.600 0.472 0.000 0.903 328 E CA -0.926 55.678 56.400 0.340 0.000 0.764 328 E CB 2.512 32.429 29.700 0.361 0.000 1.252 328 E HN 0.495 nan 8.360 nan 0.000 0.446 329 I N 2.926 123.714 120.570 0.362 0.000 2.556 329 I HA 0.086 4.256 4.170 -0.000 0.000 0.284 329 I C 0.081 176.404 176.117 0.345 0.000 1.114 329 I CA -0.370 61.145 61.300 0.358 0.000 1.418 329 I CB 0.431 38.583 38.000 0.253 0.000 1.394 329 I HN 0.641 nan 8.210 nan 0.000 0.552 330 M N 8.603 128.362 119.600 0.265 0.000 2.250 330 M HA 0.217 4.696 4.480 -0.000 0.000 0.325 330 M C -2.189 174.139 176.300 0.047 0.000 1.084 330 M CA -1.202 53.973 55.300 -0.207 0.000 1.161 330 M CB -0.334 32.028 32.600 -0.397 0.000 1.481 330 M HN 0.389 nan 8.290 nan 0.000 0.449 331 P HA 0.108 nan 4.420 nan 0.000 0.274 331 P C -0.480 176.817 177.300 -0.005 0.000 1.237 331 P CA -0.249 62.858 63.100 0.011 0.000 0.793 331 P CB 0.414 32.095 31.700 -0.031 0.000 0.977 332 N N 0.926 119.664 118.700 0.063 0.000 2.187 332 N HA 0.046 4.785 4.740 -0.000 0.000 0.212 332 N C 0.353 175.830 175.510 -0.055 0.000 1.152 332 N CA -0.263 52.803 53.050 0.027 0.000 0.872 332 N CB -0.856 37.724 38.487 0.155 0.000 1.025 332 N HN 0.388 nan 8.380 nan 0.000 0.514 333 I N -2.389 118.149 120.570 -0.054 0.000 2.872 333 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 333 I C -1.501 174.527 176.117 -0.147 0.000 1.216 333 I CA -1.368 59.881 61.300 -0.084 0.000 1.424 333 I CB 0.296 38.184 38.000 -0.187 0.000 1.351 333 I HN -0.266 nan 8.210 nan 0.000 0.592 334 P HA -0.197 nan 4.420 nan 0.000 0.217 334 P C 1.156 178.415 177.300 -0.068 0.000 1.148 334 P CA 1.475 64.509 63.100 -0.111 0.000 0.828 334 P CB 0.022 31.685 31.700 -0.062 0.000 0.783 335 Q N -1.930 117.801 119.800 -0.115 0.000 2.439 335 Q HA -0.090 4.250 4.340 -0.000 0.000 0.211 335 Q C 1.943 178.011 176.000 0.113 0.000 0.978 335 Q CA 1.073 56.842 55.803 -0.057 0.000 0.897 335 Q CB -0.782 27.787 28.738 -0.283 0.000 0.956 335 Q HN 0.248 nan 8.270 nan 0.000 0.483 336 M N -0.285 119.353 119.600 0.064 0.000 2.117 336 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 336 M C 2.131 178.629 176.300 0.331 0.000 1.065 336 M CA 1.921 57.344 55.300 0.207 0.000 1.114 336 M CB -1.264 31.404 32.600 0.114 0.000 1.361 336 M HN 0.349 nan 8.290 nan 0.000 0.408 337 S N 0.608 116.457 115.700 0.249 0.000 2.383 337 S HA -0.081 4.388 4.470 -0.000 0.000 0.229 337 S C 2.098 176.873 174.600 0.292 0.000 1.030 337 S CA 1.267 59.632 58.200 0.275 0.000 1.002 337 S CB -0.747 62.525 63.200 0.121 0.000 0.829 337 S HN 0.455 nan 8.310 nan 0.000 0.467 338 A N 1.179 124.148 122.820 0.249 0.000 1.930 338 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 338 A C 1.907 179.672 177.584 0.302 0.000 1.175 338 A CA 1.303 53.497 52.037 0.262 0.000 0.627 338 A CB -0.955 18.177 19.000 0.219 0.000 0.815 338 A HN 0.606 nan 8.150 nan 0.000 0.443 339 F N -0.739 119.296 119.950 0.141 0.000 2.060 339 F HA -0.147 4.379 4.527 -0.000 0.000 0.295 339 F C 2.011 177.792 175.800 -0.032 0.000 1.120 339 F CA 1.565 59.537 58.000 -0.047 0.000 1.205 339 F CB -0.782 38.075 39.000 -0.238 0.000 0.986 339 F HN 0.362 nan 8.300 nan 0.000 0.470 340 W N -1.091 120.082 121.300 -0.211 0.000 2.350 340 W HA -0.248 4.411 4.660 -0.000 0.000 0.289 340 W C 2.433 178.867 176.519 -0.141 0.000 1.215 340 W CA 1.250 58.421 57.345 -0.290 0.000 1.236 340 W CB -0.776 28.696 29.460 0.019 0.000 1.130 340 W HN 0.250 nan 8.180 nan 0.000 0.541 341 Y N 0.945 121.321 120.300 0.126 0.000 2.200 341 Y HA -0.143 4.407 4.550 -0.000 0.000 0.290 341 Y C 2.274 178.185 175.900 0.018 0.000 1.137 341 Y CA 1.865 60.011 58.100 0.077 0.000 1.163 341 Y CB -0.928 37.578 38.460 0.076 0.000 0.988 341 Y HN -0.106 nan 8.280 nan 0.000 0.518 342 A N -0.322 122.442 122.820 -0.094 0.000 1.845 342 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 342 A C 2.316 179.770 177.584 -0.217 0.000 1.195 342 A CA 2.268 54.200 52.037 -0.175 0.000 0.616 342 A CB -1.394 17.584 19.000 -0.037 0.000 0.832 342 A HN 0.308 nan 8.150 nan 0.000 0.443 343 V N 0.261 120.014 119.914 -0.268 0.000 2.469 343 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 343 V C 2.633 178.686 176.094 -0.069 0.000 1.064 343 V CA 2.308 64.496 62.300 -0.188 0.000 1.066 343 V CB -0.925 30.680 31.823 -0.363 0.000 0.667 343 V HN 0.620 nan 8.190 nan 0.000 0.461 344 R N -0.099 120.356 120.500 -0.076 0.000 2.070 344 R HA -0.176 4.164 4.340 -0.000 0.000 0.233 344 R C 2.438 178.685 176.300 -0.089 0.000 1.137 344 R CA 2.204 58.289 56.100 -0.025 0.000 0.945 344 R CB -0.534 29.756 30.300 -0.018 0.000 0.845 344 R HN 0.525 nan 8.270 nan 0.000 0.430 345 T N 0.820 115.242 114.554 -0.219 0.000 2.684 345 T HA -0.148 4.201 4.350 -0.000 0.000 0.267 345 T C 1.811 176.451 174.700 -0.100 0.000 1.036 345 T CA 1.470 63.453 62.100 -0.194 0.000 1.148 345 T CB -0.386 68.304 68.868 -0.298 0.000 0.863 345 T HN 0.478 nan 8.240 nan 0.000 0.436 346 A N 1.028 123.795 122.820 -0.089 0.000 1.873 346 A HA -0.116 4.203 4.320 -0.000 0.000 0.218 346 A C 2.600 180.174 177.584 -0.017 0.000 1.193 346 A CA 1.862 53.874 52.037 -0.043 0.000 0.629 346 A CB -1.186 17.796 19.000 -0.030 0.000 0.826 346 A HN 0.357 nan 8.150 nan 0.000 0.447 347 V N 0.154 120.072 119.914 0.006 0.000 2.407 347 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 347 V C 2.386 178.486 176.094 0.009 0.000 1.055 347 V CA 1.923 64.239 62.300 0.027 0.000 1.049 347 V CB -0.638 31.233 31.823 0.081 0.000 0.662 347 V HN 0.558 nan 8.190 nan 0.000 0.455 348 I N 0.218 120.789 120.570 0.001 0.000 2.353 348 I HA -0.141 4.028 4.170 -0.000 0.000 0.248 348 I C 2.243 178.350 176.117 -0.016 0.000 1.119 348 I CA 1.120 62.416 61.300 -0.007 0.000 1.417 348 I CB -0.416 37.580 38.000 -0.007 0.000 1.078 348 I HN 0.343 nan 8.210 nan 0.000 0.421 349 N N 1.242 119.929 118.700 -0.022 0.000 2.171 349 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 349 N C 1.898 177.397 175.510 -0.019 0.000 1.021 349 N CA 1.483 54.520 53.050 -0.022 0.000 0.854 349 N CB -0.288 38.183 38.487 -0.026 0.000 0.994 349 N HN 0.286 nan 8.380 nan 0.000 0.426 350 A N 0.732 123.541 122.820 -0.019 0.000 1.898 350 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 350 A C 2.296 179.866 177.584 -0.024 0.000 1.181 350 A CA 1.729 53.754 52.037 -0.020 0.000 0.620 350 A CB -0.804 18.185 19.000 -0.018 0.000 0.819 350 A HN 0.289 nan 8.150 nan 0.000 0.442 351 A N 0.433 123.239 122.820 -0.023 0.000 1.858 351 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 351 A C 2.524 180.089 177.584 -0.032 0.000 1.190 351 A CA 2.440 54.458 52.037 -0.031 0.000 0.617 351 A CB -1.055 17.927 19.000 -0.031 0.000 0.827 351 A HN 1.042 nan 8.150 nan 0.000 0.443 352 S N -1.971 113.714 115.700 -0.026 0.000 2.447 352 S HA 0.296 4.765 4.470 -0.000 0.000 0.233 352 S C 1.581 176.168 174.600 -0.022 0.000 1.006 352 S CA 1.409 59.595 58.200 -0.024 0.000 0.957 352 S CB -0.283 62.906 63.200 -0.018 0.000 0.773 352 S HN 2.008 nan 8.310 nan 0.000 0.507 353 G N 1.402 110.189 108.800 -0.022 0.000 2.213 353 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.226 353 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.226 353 G C 0.871 175.762 174.900 -0.016 0.000 0.992 353 G CA 0.140 45.228 45.100 -0.020 0.000 0.632 353 G HN 0.474 nan 8.290 nan 0.000 0.511 354 R N 0.226 120.717 120.500 -0.014 0.000 2.341 354 R HA 0.081 4.421 4.340 -0.000 0.000 0.213 354 R C 0.870 177.163 176.300 -0.011 0.000 1.082 354 R CA 1.247 57.341 56.100 -0.011 0.000 1.017 354 R CB -0.015 30.279 30.300 -0.010 0.000 0.860 354 R HN 0.584 nan 8.270 nan 0.000 0.473 355 Q N -1.275 118.517 119.800 -0.013 0.000 2.578 355 Q HA 0.124 4.463 4.340 -0.000 0.000 0.284 355 Q C -1.066 174.926 176.000 -0.013 0.000 0.960 355 Q CA -0.570 55.226 55.803 -0.012 0.000 0.809 355 Q CB 2.312 31.042 28.738 -0.013 0.000 1.462 355 Q HN 0.082 nan 8.270 nan 0.000 0.392 356 T N -2.474 112.074 114.554 -0.011 0.000 2.913 356 T HA 0.263 4.613 4.350 -0.000 0.000 0.287 356 T C 1.291 175.983 174.700 -0.012 0.000 1.008 356 T CA -0.627 61.466 62.100 -0.011 0.000 1.067 356 T CB 0.859 69.722 68.868 -0.008 0.000 0.996 356 T HN 0.334 nan 8.240 nan 0.000 0.513 357 V N 1.504 121.411 119.914 -0.012 0.000 2.380 357 V HA -0.194 3.926 4.120 -0.000 0.000 0.251 357 V C 2.527 178.614 176.094 -0.012 0.000 1.063 357 V CA 2.146 64.438 62.300 -0.013 0.000 1.055 357 V CB -0.771 31.044 31.823 -0.013 0.000 0.657 357 V HN 0.911 nan 8.190 nan 0.000 0.455 358 D N -0.234 120.160 120.400 -0.009 0.000 2.097 358 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 358 D C 2.243 178.539 176.300 -0.008 0.000 0.984 358 D CA 1.529 55.524 54.000 -0.008 0.000 0.826 358 D CB -0.062 40.735 40.800 -0.006 0.000 0.973 358 D HN 0.611 nan 8.370 nan 0.000 0.460 359 E N 0.970 121.167 120.200 -0.007 0.000 2.051 359 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 359 E C 2.163 178.759 176.600 -0.007 0.000 0.991 359 E CA 1.003 57.400 56.400 -0.005 0.000 0.799 359 E CB -0.081 29.616 29.700 -0.005 0.000 0.748 359 E HN 0.158 nan 8.360 nan 0.000 0.449 360 A N 1.421 124.234 122.820 -0.010 0.000 1.883 360 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 360 A C 2.237 179.813 177.584 -0.013 0.000 1.186 360 A CA 1.241 53.270 52.037 -0.014 0.000 0.624 360 A CB -0.712 18.278 19.000 -0.017 0.000 0.822 360 A HN 0.143 nan 8.150 nan 0.000 0.444 361 L N -0.748 120.469 121.223 -0.010 0.000 2.093 361 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 361 L C 2.657 179.524 176.870 -0.005 0.000 1.085 361 L CA 1.737 56.572 54.840 -0.008 0.000 0.755 361 L CB -0.443 41.609 42.059 -0.012 0.000 0.904 361 L HN 0.531 nan 8.230 nan 0.000 0.435 362 K N 0.501 120.897 120.400 -0.005 0.000 2.009 362 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 362 K C 1.567 178.171 176.600 0.006 0.000 1.049 362 K CA 2.138 58.425 56.287 -0.001 0.000 0.929 362 K CB -0.053 32.447 32.500 0.000 0.000 0.714 362 K HN 0.171 nan 8.250 nan 0.000 0.440 363 D N 0.299 120.701 120.400 0.004 0.000 2.178 363 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 363 D C 1.698 178.005 176.300 0.012 0.000 0.980 363 D CA 1.229 55.235 54.000 0.010 0.000 0.842 363 D CB -0.125 40.677 40.800 0.003 0.000 0.948 363 D HN 0.406 nan 8.370 nan 0.000 0.472 364 A N 0.387 123.207 122.820 0.000 0.000 1.898 364 A HA -0.217 4.102 4.320 -0.000 0.000 0.216 364 A C 2.141 179.740 177.584 0.024 0.000 1.181 364 A CA 1.681 53.717 52.037 -0.003 0.000 0.620 364 A CB -0.609 18.382 19.000 -0.015 0.000 0.819 364 A HN 0.146 nan 8.150 nan 0.000 0.442 365 Q N -0.230 119.583 119.800 0.022 0.000 2.030 365 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 365 Q C 2.055 178.082 176.000 0.045 0.000 0.986 365 Q CA 2.758 58.578 55.803 0.027 0.000 0.843 365 Q CB -1.004 27.741 28.738 0.012 0.000 0.904 365 Q HN 0.551 nan 8.270 nan 0.000 0.420 366 T N 0.513 115.091 114.554 0.040 0.000 2.684 366 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 366 T C 1.719 176.460 174.700 0.068 0.000 1.036 366 T CA 1.682 63.812 62.100 0.049 0.000 1.148 366 T CB -0.233 68.658 68.868 0.040 0.000 0.863 366 T HN 0.342 nan 8.240 nan 0.000 0.436 367 R N 0.166 120.711 120.500 0.076 0.000 2.120 367 R HA 0.036 4.376 4.340 -0.000 0.000 0.234 367 R C 2.349 178.728 176.300 0.131 0.000 1.123 367 R CA 1.092 57.258 56.100 0.111 0.000 0.975 367 R CB -0.398 29.982 30.300 0.132 0.000 0.866 367 R HN 0.440 nan 8.270 nan 0.000 0.446 368 I N -0.184 120.461 120.570 0.125 0.000 2.480 368 I HA -0.169 4.001 4.170 -0.000 0.000 0.251 368 I C 2.386 178.600 176.117 0.161 0.000 1.124 368 I CA 1.372 62.770 61.300 0.163 0.000 1.444 368 I CB -0.240 37.847 38.000 0.145 0.000 1.098 368 I HN 0.254 nan 8.210 nan 0.000 0.428 369 T N -2.004 112.622 114.554 0.120 0.000 3.035 369 T HA 0.025 4.375 4.350 -0.000 0.000 0.259 369 T C 1.275 176.030 174.700 0.091 0.000 1.078 369 T CA 0.050 62.217 62.100 0.111 0.000 1.132 369 T CB 0.150 69.070 68.868 0.086 0.000 0.900 369 T HN -0.073 nan 8.240 nan 0.000 0.480 370 K N 0.000 120.448 120.400 0.081 0.000 2.780 370 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 370 K CA 0.000 56.326 56.287 0.066 0.000 0.838 370 K CB 0.000 32.535 32.500 0.059 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543