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 2rcy_1_C DATA FIRST_RESID 3 DATA SEQUENCE ENIKLGFXGL GQXGSALAHG IANANIIKKE NLFYYGPSKK NTTLNYXSSN DATA SEQUENCE EELARHCDII VCAVKPDIAG SVLNNIKPYL SSKLLISICG GLNIGKLEEX DATA SEQUENCE VGSENKIVWV XPNTPCLVGE GSFIYCSNKN VNSTDKKYVN DIFNSCGIIH DATA SEQUENCE EIKEKDXDIA TAISGCGPAY VYLFIESLID AGVKNGLSRE LSKNLVLQTI DATA SEQUENCE KGSVEXVKKS DQPVQQLKDN IVSPGGITAV GLYSLEKNSF KYTVXNAVEA DATA SEQUENCE ACEKSKAXGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.619 176.600 0.032 0.000 1.382 3 E CA 0.000 56.410 56.400 0.017 0.000 0.976 3 E CB 0.000 29.704 29.700 0.007 0.000 0.812 4 N N 0.847 119.574 118.700 0.046 0.000 2.388 4 N HA 0.134 4.874 4.740 0.000 0.000 0.176 4 N C 0.763 176.304 175.510 0.051 0.000 1.062 4 N CA 0.290 53.367 53.050 0.046 0.000 0.895 4 N CB 0.407 38.919 38.487 0.041 0.000 1.018 4 N HN 0.310 nan 8.380 nan 0.000 0.456 5 I N -0.812 119.800 120.570 0.070 0.000 2.720 5 I HA 0.219 4.390 4.170 0.000 0.000 0.287 5 I C -0.062 176.086 176.117 0.051 0.000 1.090 5 I CA -0.553 60.773 61.300 0.043 0.000 1.384 5 I CB 0.611 38.640 38.000 0.048 0.000 1.420 5 I HN -0.251 nan 8.210 nan 0.000 0.575 6 K N 5.850 126.274 120.400 0.039 0.000 2.240 6 K HA 0.567 4.887 4.320 0.000 0.000 0.271 6 K C -1.097 175.572 176.600 0.115 0.000 1.018 6 K CA -0.531 55.845 56.287 0.147 0.000 0.874 6 K CB 1.588 34.188 32.500 0.166 0.000 1.098 6 K HN 0.592 nan 8.250 nan 0.000 0.458 7 L N 2.195 123.509 121.223 0.151 0.000 2.307 7 L HA 0.556 4.896 4.340 0.000 0.000 0.284 7 L C -0.247 176.713 176.870 0.150 0.000 1.023 7 L CA -0.436 54.432 54.840 0.047 0.000 0.810 7 L CB 1.443 43.497 42.059 -0.009 0.000 1.231 7 L HN 0.770 nan 8.230 nan 0.000 0.423 8 G N 3.268 112.072 108.800 0.006 0.000 2.513 8 G HA2 0.600 4.560 3.960 0.000 0.000 0.317 8 G HA3 0.600 4.560 3.960 0.000 0.000 0.317 8 G C -1.415 173.421 174.900 -0.107 0.000 1.277 8 G CA -0.309 44.856 45.100 0.110 0.000 0.955 8 G HN 0.387 nan 8.290 nan 0.000 0.484 12 L N 3.675 124.958 121.223 0.100 0.000 2.709 12 L HA 0.412 4.752 4.340 0.000 0.000 0.236 12 L C 1.300 178.153 176.870 -0.029 0.000 1.266 12 L CA -0.384 54.438 54.840 -0.029 0.000 0.987 12 L CB 0.626 42.565 42.059 -0.201 0.000 1.306 12 L HN 0.699 nan 8.230 nan 0.000 0.467 13 G N 0.206 109.009 108.800 0.006 0.000 2.928 13 G HA2 0.171 4.131 3.960 0.000 0.000 0.163 13 G HA3 0.171 4.131 3.960 0.000 0.000 0.163 13 G C 0.196 175.094 174.900 -0.003 0.000 1.573 13 G CA -0.205 44.901 45.100 0.009 0.000 1.084 13 G HN 0.268 nan 8.290 nan 0.000 0.569 17 S N 1.644 117.198 115.700 -0.244 0.000 2.368 17 S HA 0.246 4.716 4.470 0.000 0.000 0.224 17 S C 2.561 176.972 174.600 -0.315 0.000 1.029 17 S CA 1.929 59.888 58.200 -0.402 0.000 0.988 17 S CB -0.423 62.685 63.200 -0.155 0.000 0.838 17 S HN 1.224 nan 8.310 nan 0.000 0.462 18 A N 1.663 124.427 122.820 -0.093 0.000 1.902 18 A HA 0.101 4.421 4.320 0.000 0.000 0.217 18 A C 2.240 179.821 177.584 -0.005 0.000 1.181 18 A CA 1.546 53.586 52.037 0.004 0.000 0.623 18 A CB -0.832 18.193 19.000 0.042 0.000 0.818 18 A HN 0.504 nan 8.150 nan 0.000 0.443 19 L N -0.541 120.667 121.223 -0.025 0.000 2.072 19 L HA 0.065 4.405 4.340 0.000 0.000 0.205 19 L C 2.670 179.444 176.870 -0.159 0.000 1.079 19 L CA 1.916 56.797 54.840 0.067 0.000 0.752 19 L CB -0.741 41.478 42.059 0.266 0.000 0.906 19 L HN 0.332 nan 8.230 nan 0.000 0.436 20 A N -1.076 121.359 122.820 -0.641 0.000 1.877 20 A HA -0.247 4.073 4.320 0.000 0.000 0.216 20 A C 2.108 179.432 177.584 -0.432 0.000 1.186 20 A CA 1.940 53.405 52.037 -0.953 0.000 0.620 20 A CB -1.094 17.093 19.000 -1.356 0.000 0.822 20 A HN 0.689 nan 8.150 nan 0.000 0.443 21 H N -1.146 117.798 119.070 -0.211 0.000 2.495 21 H HA 0.068 4.625 4.556 0.000 0.000 0.287 21 H C 2.271 177.565 175.328 -0.055 0.000 1.033 21 H CA 0.351 56.328 56.048 -0.117 0.000 1.307 21 H CB 0.014 29.714 29.762 -0.104 0.000 1.401 21 H HN 0.525 nan 8.280 nan 0.000 0.555 22 G N 0.751 109.588 108.800 0.063 0.000 2.402 22 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 22 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 22 G C 1.562 176.497 174.900 0.058 0.000 1.162 22 G CA 0.706 45.856 45.100 0.083 0.000 0.777 22 G HN 0.298 nan 8.290 nan 0.000 0.539 23 I N 1.279 121.865 120.570 0.028 0.000 2.353 23 I HA -0.047 4.123 4.170 0.000 0.000 0.248 23 I C 3.241 179.361 176.117 0.006 0.000 1.119 23 I CA 0.772 62.073 61.300 0.001 0.000 1.417 23 I CB -0.141 37.862 38.000 0.006 0.000 1.078 23 I HN 0.214 nan 8.210 nan 0.000 0.421 24 A N 1.208 124.036 122.820 0.013 0.000 1.908 24 A HA -0.217 4.103 4.320 0.000 0.000 0.218 24 A C 1.990 179.584 177.584 0.017 0.000 1.181 24 A CA 2.001 54.049 52.037 0.019 0.000 0.627 24 A CB -0.653 18.372 19.000 0.041 0.000 0.818 24 A HN 0.406 nan 8.150 nan 0.000 0.445 25 N N 0.117 118.833 118.700 0.025 0.000 2.459 25 N HA 0.034 4.775 4.740 0.000 0.000 0.181 25 N C 1.520 177.038 175.510 0.012 0.000 1.046 25 N CA 1.124 54.184 53.050 0.017 0.000 0.904 25 N CB -0.372 38.129 38.487 0.023 0.000 0.964 25 N HN 0.495 nan 8.380 nan 0.000 0.444 26 A N 0.544 123.371 122.820 0.011 0.000 2.072 26 A HA 0.032 4.352 4.320 0.000 0.000 0.216 26 A C 0.240 177.820 177.584 -0.006 0.000 1.156 26 A CA 0.070 52.109 52.037 0.003 0.000 0.701 26 A CB -0.336 18.663 19.000 -0.002 0.000 0.816 26 A HN 0.302 nan 8.150 nan 0.000 0.458 27 N N -1.156 117.539 118.700 -0.007 0.000 2.641 27 N HA -0.188 4.552 4.740 0.000 0.000 0.267 27 N C 0.406 175.905 175.510 -0.018 0.000 1.087 27 N CA 1.065 54.109 53.050 -0.010 0.000 0.731 27 N CB -1.319 37.163 38.487 -0.008 0.000 0.886 27 N HN 0.782 nan 8.380 nan 0.000 0.547 28 I N -4.161 116.394 120.570 -0.025 0.000 4.244 28 I HA 0.359 4.529 4.170 0.000 0.000 0.318 28 I C 0.240 176.342 176.117 -0.025 0.000 1.282 28 I CA 0.212 61.492 61.300 -0.035 0.000 1.276 28 I CB 0.403 38.369 38.000 -0.057 0.000 1.183 28 I HN -0.008 nan 8.210 nan 0.000 0.431 29 I N 1.879 122.440 120.570 -0.016 0.000 2.498 29 I HA 0.334 4.504 4.170 0.000 0.000 0.290 29 I C -0.223 175.891 176.117 -0.006 0.000 1.032 29 I CA -0.702 60.596 61.300 -0.002 0.000 1.073 29 I CB 1.946 39.949 38.000 0.005 0.000 1.251 29 I HN -0.020 nan 8.210 nan 0.000 0.426 30 K N 3.738 124.135 120.400 -0.004 0.000 2.527 30 K HA -0.025 4.295 4.320 0.000 0.000 0.278 30 K C 1.373 177.952 176.600 -0.035 0.000 0.981 30 K CA 0.457 56.737 56.287 -0.011 0.000 1.009 30 K CB 0.508 33.008 32.500 -0.000 0.000 0.895 30 K HN 0.745 nan 8.250 nan 0.000 0.493 31 K N 3.461 123.841 120.400 -0.033 0.000 2.074 31 K HA -0.198 4.122 4.320 0.000 0.000 0.209 31 K C 1.619 178.158 176.600 -0.103 0.000 1.048 31 K CA 2.161 58.419 56.287 -0.049 0.000 0.926 31 K CB -0.733 31.752 32.500 -0.026 0.000 0.713 31 K HN 0.850 nan 8.250 nan 0.000 0.444 32 E N 0.363 120.510 120.200 -0.088 0.000 2.418 32 E HA -0.113 4.238 4.350 0.000 0.000 0.197 32 E C 0.691 177.118 176.600 -0.289 0.000 1.026 32 E CA 0.769 57.094 56.400 -0.125 0.000 0.862 32 E CB -0.132 29.561 29.700 -0.011 0.000 0.799 32 E HN 0.529 nan 8.360 nan 0.000 0.518 33 N N 0.616 119.179 118.700 -0.227 0.000 2.336 33 N HA 0.144 4.884 4.740 0.000 0.000 0.189 33 N C -0.028 175.255 175.510 -0.379 0.000 1.113 33 N CA 0.168 53.105 53.050 -0.189 0.000 0.858 33 N CB 0.434 38.935 38.487 0.024 0.000 0.970 33 N HN 0.196 nan 8.380 nan 0.000 0.471 34 L N 0.939 121.871 121.223 -0.485 0.000 2.264 34 L HA 0.420 4.761 4.340 0.000 0.000 0.289 34 L C -0.640 175.974 176.870 -0.427 0.000 1.044 34 L CA -0.402 54.289 54.840 -0.247 0.000 0.807 34 L CB 0.470 42.504 42.059 -0.041 0.000 1.192 34 L HN -0.168 nan 8.230 nan 0.000 0.425 35 F N 2.482 122.581 119.950 0.248 0.000 2.611 35 F HA 0.665 5.192 4.527 -0.000 0.000 0.324 35 F C -0.283 175.733 175.800 0.360 0.000 1.061 35 F CA -0.845 57.297 58.000 0.237 0.000 0.954 35 F CB 1.850 40.927 39.000 0.128 0.000 1.301 35 F HN 0.342 nan 8.300 nan 0.000 0.482 36 Y N 0.202 120.692 120.300 0.316 0.000 2.609 36 Y HA 0.687 5.237 4.550 -0.000 0.000 0.336 36 Y C -2.364 173.614 175.900 0.130 0.000 1.129 36 Y CA -1.999 56.244 58.100 0.239 0.000 1.040 36 Y CB 1.232 39.807 38.460 0.192 0.000 1.310 36 Y HN 0.639 nan 8.280 nan 0.000 0.460 37 Y N 1.725 121.971 120.300 -0.091 0.000 2.492 37 Y HA 0.872 5.422 4.550 -0.000 0.000 0.346 37 Y C -0.772 175.181 175.900 0.089 0.000 0.997 37 Y CA -0.755 57.171 58.100 -0.290 0.000 1.025 37 Y CB 2.294 40.586 38.460 -0.280 0.000 1.263 37 Y HN 1.125 nan 8.280 nan 0.000 0.454 38 G N 4.392 112.695 108.800 -0.828 0.000 2.690 38 G HA2 0.420 4.380 3.960 0.000 0.000 0.291 38 G HA3 0.420 4.380 3.960 0.000 0.000 0.291 38 G C -2.691 171.742 174.900 -0.778 0.000 1.403 38 G CA -1.604 43.121 45.100 -0.626 0.000 0.864 38 G HN 0.355 nan 8.290 nan 0.000 0.480 39 P HA 0.043 nan 4.420 nan 0.000 0.225 39 P C 0.413 177.691 177.300 -0.037 0.000 1.148 39 P CA 0.665 63.688 63.100 -0.129 0.000 0.779 39 P CB 0.425 32.112 31.700 -0.022 0.000 0.780 40 S N -0.708 114.973 115.700 -0.032 0.000 2.547 40 S HA 0.317 4.788 4.470 0.000 0.000 0.281 40 S C -0.368 174.261 174.600 0.049 0.000 1.118 40 S CA -0.792 57.409 58.200 0.002 0.000 0.947 40 S CB 2.052 65.254 63.200 0.003 0.000 1.053 40 S HN -0.103 nan 8.310 nan 0.000 0.482 41 K N 2.012 122.399 120.400 -0.020 0.000 2.382 41 K HA 0.451 4.771 4.320 0.000 0.000 0.275 41 K C 0.332 176.991 176.600 0.099 0.000 1.009 41 K CA -0.057 56.239 56.287 0.016 0.000 0.970 41 K CB 0.214 32.583 32.500 -0.219 0.000 0.934 41 K HN 0.612 nan 8.250 nan 0.000 0.479 42 K N 0.274 120.791 120.400 0.196 0.000 2.208 42 K HA 0.351 4.672 4.320 0.000 0.000 0.247 42 K C -0.024 176.581 176.600 0.007 0.000 0.953 42 K CA -0.220 56.090 56.287 0.037 0.000 0.837 42 K CB 0.425 32.874 32.500 -0.085 0.000 1.131 42 K HN 0.790 nan 8.250 nan 0.000 0.431 43 N N 1.144 119.836 118.700 -0.014 0.000 2.498 43 N HA 0.446 5.186 4.740 0.000 0.000 0.277 43 N C 0.079 175.573 175.510 -0.026 0.000 1.208 43 N CA 0.581 53.620 53.050 -0.019 0.000 1.029 43 N CB 0.043 38.513 38.487 -0.028 0.000 1.403 43 N HN 0.817 nan 8.380 nan 0.000 0.500 44 T N -1.467 113.080 114.554 -0.011 0.000 2.868 44 T HA 0.372 4.722 4.350 0.000 0.000 0.306 44 T C 1.055 175.784 174.700 0.048 0.000 1.224 44 T CA 0.423 62.549 62.100 0.043 0.000 1.012 44 T CB 1.590 70.425 68.868 -0.055 0.000 1.221 44 T HN 0.345 nan 8.240 nan 0.000 0.499 45 T N 2.202 116.800 114.554 0.072 0.000 3.067 45 T HA 0.248 4.598 4.350 0.000 0.000 0.261 45 T C 0.756 175.496 174.700 0.067 0.000 1.110 45 T CA 0.383 62.513 62.100 0.050 0.000 1.113 45 T CB -0.542 68.342 68.868 0.026 0.000 0.917 45 T HN 0.364 nan 8.240 nan 0.000 0.499 46 L N 2.968 124.234 121.223 0.072 0.000 2.439 46 L HA 0.290 4.630 4.340 0.000 0.000 0.269 46 L C 0.607 177.651 176.870 0.290 0.000 1.179 46 L CA -0.116 54.792 54.840 0.113 0.000 0.828 46 L CB 0.399 42.508 42.059 0.083 0.000 1.106 46 L HN 0.153 nan 8.230 nan 0.000 0.467 47 N N 1.672 120.493 118.700 0.202 0.000 2.442 47 N HA 0.038 4.778 4.740 0.000 0.000 0.265 47 N C -0.372 175.346 175.510 0.348 0.000 1.138 47 N CA -0.225 52.976 53.050 0.251 0.000 0.956 47 N CB 0.599 39.153 38.487 0.111 0.000 1.067 47 N HN 0.449 nan 8.380 nan 0.000 0.474 51 S N 0.325 115.641 115.700 -0.640 0.000 2.656 51 S HA 0.527 4.997 4.470 0.000 0.000 0.273 51 S C -0.017 174.093 174.600 -0.818 0.000 1.168 51 S CA -0.408 57.156 58.200 -1.061 0.000 0.817 51 S CB 0.770 63.609 63.200 -0.601 0.000 1.146 51 S HN 0.276 nan 8.310 nan 0.000 0.475 52 N N 0.474 118.738 118.700 -0.728 0.000 2.244 52 N HA -0.061 4.679 4.740 0.000 0.000 0.183 52 N C 1.157 176.527 175.510 -0.235 0.000 1.016 52 N CA 1.355 54.235 53.050 -0.283 0.000 0.866 52 N CB -0.151 38.276 38.487 -0.100 0.000 0.980 52 N HN 0.656 nan 8.380 nan 0.000 0.430 53 E N 0.974 120.994 120.200 -0.300 0.000 2.072 53 E HA -0.118 4.232 4.350 0.000 0.000 0.191 53 E C 1.677 177.977 176.600 -0.500 0.000 0.985 53 E CA 0.802 56.959 56.400 -0.406 0.000 0.801 53 E CB 0.027 29.450 29.700 -0.461 0.000 0.750 53 E HN 0.300 nan 8.360 nan 0.000 0.452 54 E N 0.459 120.410 120.200 -0.414 0.000 2.077 54 E HA -0.168 4.182 4.350 0.000 0.000 0.193 54 E C 2.250 178.679 176.600 -0.285 0.000 0.989 54 E CA 0.583 56.772 56.400 -0.351 0.000 0.800 54 E CB -0.243 29.258 29.700 -0.332 0.000 0.746 54 E HN 0.271 nan 8.360 nan 0.000 0.452 55 L N 0.641 121.708 121.223 -0.261 0.000 2.046 55 L HA -0.162 4.178 4.340 0.000 0.000 0.208 55 L C 2.361 179.163 176.870 -0.114 0.000 1.077 55 L CA 1.609 56.346 54.840 -0.172 0.000 0.747 55 L CB -0.237 41.761 42.059 -0.101 0.000 0.896 55 L HN 0.040 nan 8.230 nan 0.000 0.432 56 A N -0.163 122.587 122.820 -0.117 0.000 1.898 56 A HA -0.202 4.118 4.320 0.000 0.000 0.216 56 A C 2.320 179.869 177.584 -0.059 0.000 1.181 56 A CA 1.565 53.568 52.037 -0.057 0.000 0.620 56 A CB -0.524 18.480 19.000 0.007 0.000 0.819 56 A HN 0.465 nan 8.150 nan 0.000 0.442 57 R N -1.943 118.480 120.500 -0.129 0.000 2.096 57 R HA -0.143 4.197 4.340 0.000 0.000 0.235 57 R C 2.214 178.472 176.300 -0.070 0.000 1.127 57 R CA 1.698 57.739 56.100 -0.100 0.000 0.968 57 R CB -0.366 29.819 30.300 -0.191 0.000 0.861 57 R HN 0.793 nan 8.270 nan 0.000 0.440 58 H N -0.500 118.444 119.070 -0.210 0.000 2.370 58 H HA 0.117 4.674 4.556 0.000 0.000 0.304 58 H C 0.208 175.421 175.328 -0.192 0.000 1.055 58 H CA 0.499 56.399 56.048 -0.246 0.000 1.373 58 H CB 0.210 29.720 29.762 -0.421 0.000 1.423 58 H HN 0.077 nan 8.280 nan 0.000 0.533 59 C N 1.493 120.709 119.300 -0.139 0.000 2.539 59 C HA 0.099 4.559 4.460 0.000 0.000 0.392 59 C C 1.363 176.286 174.990 -0.111 0.000 1.269 59 C CA -0.350 58.607 59.018 -0.101 0.000 2.250 59 C CB 0.994 28.738 27.740 0.007 0.000 2.584 59 C HN 0.623 nan 8.230 nan 0.000 0.589 60 D N 0.444 120.777 120.400 -0.111 0.000 2.183 60 D HA 0.111 4.751 4.640 0.000 0.000 0.205 60 D C 0.036 176.254 176.300 -0.137 0.000 0.962 60 D CA 1.112 55.032 54.000 -0.134 0.000 0.849 60 D CB 0.111 40.813 40.800 -0.163 0.000 0.978 60 D HN 0.502 nan 8.370 nan 0.000 0.488 61 I N 0.892 121.389 120.570 -0.122 0.000 2.436 61 I HA 0.312 4.482 4.170 0.000 0.000 0.289 61 I C -1.028 175.018 176.117 -0.118 0.000 1.010 61 I CA -0.778 60.446 61.300 -0.127 0.000 1.098 61 I CB 2.136 40.045 38.000 -0.152 0.000 1.266 61 I HN -0.257 nan 8.210 nan 0.000 0.434 62 I N 6.930 127.441 120.570 -0.098 0.000 2.378 62 I HA 0.360 4.530 4.170 0.000 0.000 0.291 62 I C -0.370 175.688 176.117 -0.100 0.000 0.992 62 I CA -0.591 60.655 61.300 -0.090 0.000 1.154 62 I CB 1.836 39.813 38.000 -0.037 0.000 1.315 62 I HN 0.128 nan 8.210 nan 0.000 0.448 63 V N 5.121 124.934 119.914 -0.167 0.000 2.370 63 V HA 0.225 4.346 4.120 0.000 0.000 0.283 63 V C -0.264 175.850 176.094 0.033 0.000 1.023 63 V CA -0.678 61.552 62.300 -0.117 0.000 0.857 63 V CB 1.548 33.143 31.823 -0.379 0.000 0.985 63 V HN 0.888 nan 8.190 nan 0.000 0.443 64 C N 5.771 125.122 119.300 0.085 0.000 2.192 64 C HA 0.672 5.133 4.460 0.000 0.000 0.337 64 C C 1.192 176.275 174.990 0.156 0.000 1.103 64 C CA -0.082 59.005 59.018 0.114 0.000 1.581 64 C CB -0.809 26.983 27.740 0.088 0.000 2.070 64 C HN 1.005 nan 8.230 nan 0.000 0.485 65 A N 5.320 128.251 122.820 0.185 0.000 2.630 65 A HA 0.463 4.783 4.320 0.000 0.000 0.290 65 A C 0.452 178.126 177.584 0.150 0.000 1.267 65 A CA 0.064 52.220 52.037 0.198 0.000 0.950 65 A CB -0.310 18.850 19.000 0.268 0.000 1.144 65 A HN 1.127 nan 8.150 nan 0.000 0.527 66 V N -3.202 116.789 119.914 0.128 0.000 2.973 66 V HA 0.479 4.599 4.120 0.000 0.000 0.314 66 V C 0.081 176.228 176.094 0.089 0.000 1.066 66 V CA -1.344 61.018 62.300 0.103 0.000 1.021 66 V CB 0.732 32.614 31.823 0.098 0.000 1.076 66 V HN 0.305 nan 8.190 nan 0.000 0.462 67 K N 2.530 122.974 120.400 0.073 0.000 2.436 67 K HA 0.194 4.514 4.320 0.000 0.000 0.275 67 K C -1.777 174.857 176.600 0.056 0.000 0.999 67 K CA -0.738 55.587 56.287 0.063 0.000 0.980 67 K CB 0.607 33.138 32.500 0.052 0.000 0.919 67 K HN 0.534 nan 8.250 nan 0.000 0.484 68 P HA -0.206 nan 4.420 nan 0.000 0.219 68 P C 0.433 177.748 177.300 0.024 0.000 1.146 68 P CA 1.202 64.323 63.100 0.036 0.000 0.808 68 P CB 0.109 31.831 31.700 0.037 0.000 0.779 69 D N 0.079 120.497 120.400 0.029 0.000 2.312 69 D HA -0.105 4.535 4.640 0.000 0.000 0.211 69 D C 1.523 177.838 176.300 0.025 0.000 0.964 69 D CA 0.891 54.905 54.000 0.023 0.000 0.877 69 D CB -0.443 40.372 40.800 0.024 0.000 0.924 69 D HN 0.333 nan 8.370 nan 0.000 0.515 70 I N -4.112 116.478 120.570 0.033 0.000 4.139 70 I HA 0.452 4.623 4.170 0.000 0.000 0.335 70 I C 2.092 178.233 176.117 0.040 0.000 1.327 70 I CA -0.301 61.021 61.300 0.038 0.000 1.112 70 I CB 0.410 38.438 38.000 0.047 0.000 1.058 70 I HN -0.114 nan 8.210 nan 0.000 0.396 71 A N 2.080 124.921 122.820 0.035 0.000 1.978 71 A HA 0.008 4.328 4.320 0.000 0.000 0.220 71 A C 2.317 179.913 177.584 0.019 0.000 1.170 71 A CA 1.826 53.882 52.037 0.033 0.000 0.636 71 A CB -1.395 17.619 19.000 0.025 0.000 0.810 71 A HN 0.540 nan 8.150 nan 0.000 0.448 72 G N 0.033 108.838 108.800 0.009 0.000 2.421 72 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 72 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 72 G C 1.985 176.890 174.900 0.009 0.000 1.171 72 G CA 1.761 46.861 45.100 0.001 0.000 0.775 72 G HN 0.849 nan 8.290 nan 0.000 0.543 73 S N -0.007 115.704 115.700 0.018 0.000 2.414 73 S HA 0.002 4.473 4.470 0.000 0.000 0.227 73 S C 2.270 176.889 174.600 0.032 0.000 1.022 73 S CA 1.115 59.329 58.200 0.023 0.000 0.958 73 S CB -0.228 62.987 63.200 0.026 0.000 0.797 73 S HN 0.083 nan 8.310 nan 0.000 0.493 74 V N 2.140 122.079 119.914 0.042 0.000 2.343 74 V HA -0.063 4.057 4.120 0.000 0.000 0.247 74 V C 2.499 178.620 176.094 0.045 0.000 1.051 74 V CA 1.667 64.000 62.300 0.055 0.000 1.036 74 V CB -0.769 31.099 31.823 0.075 0.000 0.654 74 V HN 0.457 nan 8.190 nan 0.000 0.451 75 L N 0.199 121.442 121.223 0.033 0.000 2.217 75 L HA -0.112 4.228 4.340 0.000 0.000 0.211 75 L C 2.411 179.291 176.870 0.016 0.000 1.107 75 L CA 1.300 56.154 54.840 0.024 0.000 0.783 75 L CB -0.633 41.432 42.059 0.009 0.000 0.919 75 L HN 0.453 nan 8.230 nan 0.000 0.442 76 N N 0.340 119.047 118.700 0.012 0.000 2.244 76 N HA -0.170 4.570 4.740 0.000 0.000 0.183 76 N C 1.391 176.908 175.510 0.012 0.000 1.016 76 N CA 0.983 54.035 53.050 0.003 0.000 0.866 76 N CB 0.127 38.615 38.487 0.001 0.000 0.980 76 N HN 0.362 nan 8.380 nan 0.000 0.430 77 N N 1.226 119.948 118.700 0.036 0.000 2.270 77 N HA -0.079 4.661 4.740 0.000 0.000 0.181 77 N C 1.643 177.239 175.510 0.143 0.000 1.016 77 N CA 0.739 53.829 53.050 0.067 0.000 0.870 77 N CB -0.104 38.413 38.487 0.051 0.000 0.979 77 N HN 0.573 nan 8.380 nan 0.000 0.431 78 I N -2.329 118.315 120.570 0.124 0.000 3.875 78 I HA 0.229 4.399 4.170 0.000 0.000 0.329 78 I C 1.737 177.919 176.117 0.108 0.000 1.295 78 I CA -0.018 61.414 61.300 0.219 0.000 1.129 78 I CB 0.160 38.234 38.000 0.123 0.000 1.008 78 I HN -0.188 nan 8.210 nan 0.000 0.413 79 K N 2.354 122.751 120.400 -0.005 0.000 2.063 79 K HA -0.057 4.264 4.320 0.000 0.000 0.208 79 K C -0.682 175.814 176.600 -0.174 0.000 1.048 79 K CA 1.705 57.948 56.287 -0.074 0.000 0.928 79 K CB -0.695 31.762 32.500 -0.072 0.000 0.713 79 K HN 0.370 nan 8.250 nan 0.000 0.442 80 P HA -0.008 nan 4.420 nan 0.000 0.249 80 P C -0.373 176.584 177.300 -0.572 0.000 1.229 80 P CA 0.685 63.470 63.100 -0.524 0.000 0.788 80 P CB 0.053 31.336 31.700 -0.695 0.000 1.072 81 Y N -1.539 118.737 120.300 -0.040 0.000 2.557 81 Y HA 0.335 4.886 4.550 0.001 0.000 0.247 81 Y C 1.563 177.435 175.900 -0.047 0.000 1.164 81 Y CA -0.209 57.864 58.100 -0.046 0.000 1.218 81 Y CB 0.151 38.578 38.460 -0.054 0.000 1.210 81 Y HN -0.195 nan 8.280 nan 0.000 0.529 82 L N 0.352 121.600 121.223 0.040 0.000 2.667 82 L HA 0.151 4.491 4.340 0.000 0.000 0.232 82 L C 0.681 177.546 176.870 -0.010 0.000 1.138 82 L CA -0.253 54.596 54.840 0.015 0.000 0.921 82 L CB 0.065 42.126 42.059 0.004 0.000 1.180 82 L HN 0.110 nan 8.230 nan 0.000 0.487 83 S N -1.173 114.517 115.700 -0.016 0.000 2.525 83 S HA 0.071 4.541 4.470 0.000 0.000 0.285 83 S C 1.074 175.660 174.600 -0.024 0.000 1.283 83 S CA -0.089 58.097 58.200 -0.024 0.000 1.072 83 S CB 1.119 64.302 63.200 -0.029 0.000 0.867 83 S HN 0.295 nan 8.310 nan 0.000 0.492 84 S N 1.070 116.754 115.700 -0.027 0.000 3.270 84 S HA -0.166 4.304 4.470 0.000 0.000 0.293 84 S C -0.026 174.546 174.600 -0.047 0.000 1.278 84 S CA 1.513 59.693 58.200 -0.033 0.000 1.038 84 S CB -1.313 61.867 63.200 -0.033 0.000 1.218 84 S HN 0.904 nan 8.310 nan 0.000 0.659 85 K N 0.114 120.488 120.400 -0.043 0.000 2.203 85 K HA 0.614 4.934 4.320 0.000 0.000 0.251 85 K C -0.300 176.268 176.600 -0.053 0.000 0.944 85 K CA -0.673 55.579 56.287 -0.058 0.000 0.829 85 K CB 1.629 34.100 32.500 -0.048 0.000 1.125 85 K HN 0.144 nan 8.250 nan 0.000 0.430 86 L N 3.917 125.095 121.223 -0.075 0.000 2.278 86 L HA 0.241 4.581 4.340 0.000 0.000 0.287 86 L C -1.025 175.822 176.870 -0.037 0.000 1.072 86 L CA -0.733 54.073 54.840 -0.057 0.000 0.819 86 L CB 0.471 42.475 42.059 -0.091 0.000 1.176 86 L HN 0.438 nan 8.230 nan 0.000 0.435 87 L N 7.264 128.483 121.223 -0.007 0.000 2.265 87 L HA 0.505 4.845 4.340 0.000 0.000 0.289 87 L C -0.456 176.438 176.870 0.040 0.000 1.033 87 L CA -0.207 54.638 54.840 0.008 0.000 0.814 87 L CB 1.398 43.464 42.059 0.013 0.000 1.203 87 L HN 0.550 nan 8.230 nan 0.000 0.423 88 I N 2.605 123.202 120.570 0.045 0.000 2.378 88 I HA 0.653 4.823 4.170 0.000 0.000 0.291 88 I C -0.547 175.644 176.117 0.123 0.000 0.992 88 I CA 0.116 61.476 61.300 0.100 0.000 1.154 88 I CB 1.917 39.995 38.000 0.129 0.000 1.315 88 I HN 0.570 nan 8.210 nan 0.000 0.448 89 S N 6.205 122.013 115.700 0.181 0.000 2.449 89 S HA 0.571 5.041 4.470 0.000 0.000 0.310 89 S C 0.516 175.319 174.600 0.337 0.000 1.096 89 S CA -0.829 57.495 58.200 0.208 0.000 1.095 89 S CB 0.968 64.247 63.200 0.131 0.000 1.007 89 S HN 0.755 nan 8.310 nan 0.000 0.474 90 I N 1.432 122.167 120.570 0.276 0.000 3.976 90 I HA 0.446 4.616 4.170 0.000 0.000 0.337 90 I C 0.065 176.363 176.117 0.301 0.000 1.359 90 I CA -0.443 61.024 61.300 0.277 0.000 1.098 90 I CB -0.273 37.861 38.000 0.224 0.000 1.027 90 I HN 0.344 nan 8.210 nan 0.000 0.394 91 C N 3.441 122.916 119.300 0.292 0.000 2.634 91 C HA 0.426 4.886 4.460 0.000 0.000 0.418 91 C C 1.525 176.730 174.990 0.358 0.000 1.373 91 C CA -0.294 58.862 59.018 0.229 0.000 1.756 91 C CB -0.692 27.113 27.740 0.108 0.000 2.589 91 C HN 0.637 nan 8.230 nan 0.000 0.602 92 G N 2.065 111.022 108.800 0.262 0.000 2.406 92 G HA2 0.459 4.420 3.960 0.000 0.000 0.251 92 G HA3 0.459 4.420 3.960 0.000 0.000 0.251 92 G C 0.978 176.029 174.900 0.253 0.000 1.271 92 G CA 0.526 45.801 45.100 0.293 0.000 0.859 92 G HN 1.723 nan 8.290 nan 0.000 0.540 93 G N 1.351 110.374 108.800 0.372 0.000 2.498 93 G HA2 -0.286 3.674 3.960 0.000 0.000 0.229 93 G HA3 -0.286 3.674 3.960 0.000 0.000 0.229 93 G C 0.724 175.597 174.900 -0.046 0.000 1.156 93 G CA 0.312 45.532 45.100 0.200 0.000 0.680 93 G HN 0.913 nan 8.290 nan 0.000 0.512 94 L N 3.191 124.297 121.223 -0.195 0.000 2.623 94 L HA 0.249 4.589 4.340 0.000 0.000 0.281 94 L C 1.015 177.221 176.870 -1.107 0.000 1.150 94 L CA -0.146 54.428 54.840 -0.445 0.000 0.965 94 L CB -0.518 41.370 42.059 -0.285 0.000 1.303 94 L HN 0.640 nan 8.230 nan 0.000 0.467 95 N N 2.617 120.748 118.700 -0.949 0.000 2.327 95 N HA 0.172 4.913 4.740 0.000 0.000 0.257 95 N C 1.020 176.190 175.510 -0.567 0.000 1.281 95 N CA -0.589 51.829 53.050 -1.054 0.000 0.942 95 N CB 0.778 39.044 38.487 -0.368 0.000 1.199 95 N HN 0.295 nan 8.380 nan 0.000 0.532 96 I N -0.935 119.477 120.570 -0.264 0.000 2.208 96 I HA -0.210 3.960 4.170 0.000 0.000 0.245 96 I C 2.362 178.418 176.117 -0.102 0.000 1.097 96 I CA 1.765 62.999 61.300 -0.109 0.000 1.363 96 I CB -0.926 37.088 38.000 0.022 0.000 1.051 96 I HN 0.843 nan 8.210 nan 0.000 0.413 97 G N 0.785 109.532 108.800 -0.090 0.000 2.476 97 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 97 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 97 G C 1.785 176.631 174.900 -0.090 0.000 1.164 97 G CA 0.641 45.699 45.100 -0.070 0.000 0.768 97 G HN 0.190 nan 8.290 nan 0.000 0.560 98 K N -0.064 120.254 120.400 -0.137 0.000 2.097 98 K HA 0.124 4.444 4.320 0.000 0.000 0.205 98 K C 2.601 179.124 176.600 -0.129 0.000 1.050 98 K CA 0.519 56.725 56.287 -0.135 0.000 0.938 98 K CB -0.313 32.082 32.500 -0.174 0.000 0.718 98 K HN 0.357 nan 8.250 nan 0.000 0.442 99 L N 0.607 121.734 121.223 -0.160 0.000 2.072 99 L HA -0.118 4.223 4.340 0.000 0.000 0.205 99 L C 2.114 178.941 176.870 -0.072 0.000 1.079 99 L CA 1.130 55.897 54.840 -0.122 0.000 0.752 99 L CB -0.326 41.647 42.059 -0.144 0.000 0.906 99 L HN 0.148 nan 8.230 nan 0.000 0.436 100 E N -0.119 120.043 120.200 -0.063 0.000 2.265 100 E HA -0.170 4.180 4.350 0.000 0.000 0.196 100 E C 0.974 177.551 176.600 -0.039 0.000 0.996 100 E CA 0.322 56.698 56.400 -0.040 0.000 0.832 100 E CB 0.083 29.764 29.700 -0.031 0.000 0.756 100 E HN 0.443 nan 8.360 nan 0.000 0.491 104 G N 1.545 110.328 108.800 -0.029 0.000 2.770 104 G HA2 0.221 4.181 3.960 0.000 0.000 0.686 104 G HA3 0.221 4.181 3.960 0.000 0.000 0.686 104 G C 0.338 175.225 174.900 -0.022 0.000 1.180 104 G CA 0.149 45.233 45.100 -0.027 0.000 0.767 104 G HN 1.694 nan 8.290 nan 0.000 0.646 105 S N -0.195 115.494 115.700 -0.019 0.000 2.547 105 S HA -0.035 4.435 4.470 0.000 0.000 0.235 105 S C 1.599 176.193 174.600 -0.009 0.000 0.980 105 S CA 1.727 59.919 58.200 -0.012 0.000 0.941 105 S CB -0.041 63.152 63.200 -0.011 0.000 0.763 105 S HN 0.783 nan 8.310 nan 0.000 0.532 106 E N 1.995 122.186 120.200 -0.014 0.000 2.208 106 E HA 0.086 4.437 4.350 0.000 0.000 0.193 106 E C 0.505 177.098 176.600 -0.012 0.000 0.988 106 E CA 0.356 56.748 56.400 -0.014 0.000 0.828 106 E CB -0.214 29.473 29.700 -0.020 0.000 0.763 106 E HN 0.512 nan 8.360 nan 0.000 0.478 107 N N 1.582 120.275 118.700 -0.012 0.000 2.467 107 N HA 0.068 4.809 4.740 0.000 0.000 0.262 107 N C -0.325 175.185 175.510 0.001 0.000 1.234 107 N CA -0.016 53.029 53.050 -0.009 0.000 0.952 107 N CB 0.587 39.068 38.487 -0.011 0.000 1.158 107 N HN 0.006 nan 8.380 nan 0.000 0.463 108 K N 1.706 122.107 120.400 0.002 0.000 2.262 108 K HA 0.335 4.655 4.320 0.000 0.000 0.288 108 K C -0.403 176.213 176.600 0.026 0.000 1.090 108 K CA 0.127 56.422 56.287 0.014 0.000 0.918 108 K CB 0.130 32.632 32.500 0.003 0.000 1.139 108 K HN 0.378 nan 8.250 nan 0.000 0.462 109 I N 2.796 123.392 120.570 0.043 0.000 2.436 109 I HA 0.284 4.454 4.170 0.000 0.000 0.289 109 I C -0.777 175.405 176.117 0.107 0.000 1.010 109 I CA -1.119 60.217 61.300 0.060 0.000 1.098 109 I CB 1.909 39.932 38.000 0.037 0.000 1.266 109 I HN 0.182 nan 8.210 nan 0.000 0.434 110 V N 6.633 126.632 119.914 0.140 0.000 2.588 110 V HA 0.471 4.591 4.120 0.000 0.000 0.304 110 V C -1.734 174.533 176.094 0.288 0.000 1.042 110 V CA -0.345 62.086 62.300 0.218 0.000 0.877 110 V CB 2.105 34.052 31.823 0.207 0.000 0.996 110 V HN 0.755 nan 8.190 nan 0.000 0.425 111 W N 7.444 128.804 121.300 0.100 0.000 2.308 111 W HA 0.695 5.355 4.660 0.000 0.000 0.311 111 W C -0.760 175.811 176.519 0.087 0.000 1.088 111 W CA -0.668 56.721 57.345 0.074 0.000 1.309 111 W CB 0.996 30.488 29.460 0.054 0.000 1.229 111 W HN 0.485 nan 8.180 nan 0.000 0.427 115 N N -2.334 116.219 118.700 -0.244 0.000 2.357 115 N HA 0.404 5.144 4.740 0.000 0.000 0.284 115 N C 0.764 176.224 175.510 -0.084 0.000 1.236 115 N CA -0.054 52.905 53.050 -0.153 0.000 0.774 115 N CB 0.772 39.140 38.487 -0.198 0.000 1.534 115 N HN 0.513 nan 8.380 nan 0.000 0.478 116 T N -3.498 111.046 114.554 -0.016 0.000 2.803 116 T HA -0.044 4.306 4.350 0.000 0.000 0.269 116 T C -1.079 173.645 174.700 0.039 0.000 1.052 116 T CA 1.196 63.318 62.100 0.037 0.000 1.136 116 T CB -1.406 67.507 68.868 0.074 0.000 0.864 116 T HN 0.405 nan 8.240 nan 0.000 0.467 117 P HA -0.047 nan 4.420 nan 0.000 0.225 117 P C 1.823 179.135 177.300 0.020 0.000 1.141 117 P CA 0.967 64.072 63.100 0.008 0.000 0.774 117 P CB -0.809 30.862 31.700 -0.049 0.000 0.760 118 C N -3.241 116.077 119.300 0.031 0.000 2.437 118 C HA 0.048 4.508 4.460 0.000 0.000 0.283 118 C C 2.342 177.416 174.990 0.139 0.000 1.424 118 C CA -0.311 58.794 59.018 0.145 0.000 1.782 118 C CB -2.188 25.751 27.740 0.331 0.000 1.833 118 C HN 0.132 nan 8.230 nan 0.000 0.532 119 L N 2.676 123.958 121.223 0.098 0.000 2.131 119 L HA -0.003 4.337 4.340 0.000 0.000 0.210 119 L C 2.295 179.206 176.870 0.069 0.000 1.092 119 L CA 2.330 57.221 54.840 0.085 0.000 0.759 119 L CB -0.293 41.809 42.059 0.072 0.000 0.903 119 L HN 0.471 nan 8.230 nan 0.000 0.435 120 V N -3.162 116.790 119.914 0.063 0.000 3.342 120 V HA 0.559 4.680 4.120 0.000 0.000 0.322 120 V C 1.275 177.403 176.094 0.057 0.000 1.370 120 V CA 0.135 62.466 62.300 0.050 0.000 1.170 120 V CB -0.753 31.096 31.823 0.043 0.000 1.101 120 V HN 0.519 nan 8.190 nan 0.000 0.442 121 G N 1.034 109.882 108.800 0.079 0.000 2.147 121 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 121 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 121 G C 0.140 175.097 174.900 0.095 0.000 1.005 121 G CA 0.543 45.699 45.100 0.094 0.000 0.713 121 G HN 0.688 nan 8.290 nan 0.000 0.515 122 E N 0.004 120.249 120.200 0.076 0.000 3.157 122 E HA 0.468 4.818 4.350 0.000 0.000 0.203 122 E C 1.210 177.805 176.600 -0.008 0.000 0.982 122 E CA 0.392 56.819 56.400 0.046 0.000 1.217 122 E CB -0.099 29.618 29.700 0.028 0.000 1.123 122 E HN 0.649 nan 8.360 nan 0.000 0.457 123 G N -0.198 108.592 108.800 -0.017 0.000 2.569 123 G HA2 0.286 4.247 3.960 0.000 0.000 0.249 123 G HA3 0.286 4.247 3.960 0.000 0.000 0.249 123 G C -0.455 174.155 174.900 -0.483 0.000 1.216 123 G CA -0.364 44.544 45.100 -0.321 0.000 0.845 123 G HN 0.172 nan 8.290 nan 0.000 0.568 124 S N -0.194 115.113 115.700 -0.656 0.000 2.478 124 S HA 0.725 5.196 4.470 0.000 0.000 0.312 124 S C -1.088 173.124 174.600 -0.646 0.000 1.094 124 S CA -0.732 57.203 58.200 -0.441 0.000 1.081 124 S CB 0.161 63.235 63.200 -0.210 0.000 1.007 124 S HN 0.330 nan 8.310 nan 0.000 0.475 125 F N 5.213 125.175 119.950 0.019 0.000 2.540 125 F HA 0.629 5.156 4.527 0.000 0.000 0.317 125 F C 0.174 175.976 175.800 0.003 0.000 1.104 125 F CA -1.140 56.827 58.000 -0.056 0.000 0.913 125 F CB 1.691 40.605 39.000 -0.143 0.000 1.170 125 F HN 0.398 nan 8.300 nan 0.000 0.450 126 I N 1.573 122.206 120.570 0.106 0.000 2.608 126 I HA 0.683 4.854 4.170 0.000 0.000 0.295 126 I C -1.676 174.462 176.117 0.035 0.000 1.049 126 I CA -1.137 60.203 61.300 0.067 0.000 1.063 126 I CB 1.749 39.715 38.000 -0.058 0.000 1.248 126 I HN 0.786 nan 8.210 nan 0.000 0.424 127 Y N 4.138 124.373 120.300 -0.108 0.000 2.562 127 Y HA 0.788 5.338 4.550 0.001 0.000 0.345 127 Y C -0.921 174.951 175.900 -0.048 0.000 1.045 127 Y CA -1.074 56.955 58.100 -0.119 0.000 1.028 127 Y CB 1.500 39.897 38.460 -0.106 0.000 1.297 127 Y HN 0.999 nan 8.280 nan 0.000 0.463 128 C N 1.156 120.451 119.300 -0.009 0.000 2.898 128 C HA 0.970 5.430 4.460 0.000 0.000 0.304 128 C C -0.649 174.448 174.990 0.178 0.000 1.237 128 C CA -0.235 58.767 59.018 -0.027 0.000 1.529 128 C CB 1.123 28.884 27.740 0.036 0.000 2.021 128 C HN 1.262 nan 8.230 nan 0.000 0.474 129 S N 1.282 117.060 115.700 0.130 0.000 2.599 129 S HA 0.761 5.231 4.470 0.000 0.000 0.287 129 S C -0.572 174.092 174.600 0.108 0.000 1.105 129 S CA -0.566 57.735 58.200 0.168 0.000 0.899 129 S CB 1.405 64.731 63.200 0.210 0.000 1.100 129 S HN 1.253 nan 8.310 nan 0.000 0.482 130 N N 0.850 119.607 118.700 0.095 0.000 2.374 130 N HA 0.296 5.036 4.740 0.000 0.000 0.284 130 N C 0.376 175.916 175.510 0.051 0.000 1.280 130 N CA -0.560 52.526 53.050 0.061 0.000 0.963 130 N CB -0.165 38.349 38.487 0.046 0.000 1.141 130 N HN 0.587 nan 8.380 nan 0.000 0.565 131 K N -0.691 119.730 120.400 0.035 0.000 2.211 131 K HA 0.065 4.385 4.320 0.000 0.000 0.203 131 K C 1.049 177.667 176.600 0.029 0.000 1.050 131 K CA 1.018 57.322 56.287 0.029 0.000 0.945 131 K CB -0.172 32.339 32.500 0.019 0.000 0.732 131 K HN 0.426 nan 8.250 nan 0.000 0.451 132 N N 0.105 118.823 118.700 0.029 0.000 2.463 132 N HA -0.019 4.722 4.740 0.000 0.000 0.181 132 N C -0.464 175.066 175.510 0.034 0.000 1.078 132 N CA 0.294 53.359 53.050 0.025 0.000 0.902 132 N CB 0.343 38.839 38.487 0.016 0.000 0.970 132 N HN -0.085 nan 8.380 nan 0.000 0.451 133 V N 3.529 123.473 119.914 0.051 0.000 2.427 133 V HA 0.068 4.188 4.120 0.000 0.000 0.268 133 V C 0.291 176.427 176.094 0.071 0.000 1.046 133 V CA -0.692 61.648 62.300 0.067 0.000 0.970 133 V CB 0.273 32.157 31.823 0.101 0.000 1.001 133 V HN 0.321 nan 8.190 nan 0.000 0.476 134 N N 3.474 122.212 118.700 0.063 0.000 2.495 134 N HA 0.224 4.964 4.740 0.000 0.000 0.294 134 N C 1.343 176.901 175.510 0.079 0.000 1.276 134 N CA -0.170 52.917 53.050 0.061 0.000 0.973 134 N CB 0.155 38.670 38.487 0.047 0.000 1.143 134 N HN 0.412 nan 8.380 nan 0.000 0.589 135 S N -2.044 113.697 115.700 0.069 0.000 2.402 135 S HA -0.180 4.290 4.470 0.000 0.000 0.229 135 S C 1.653 176.302 174.600 0.082 0.000 1.021 135 S CA 1.421 59.665 58.200 0.074 0.000 0.974 135 S CB -1.574 61.659 63.200 0.054 0.000 0.800 135 S HN 0.800 nan 8.310 nan 0.000 0.484 136 T N -0.443 114.162 114.554 0.085 0.000 2.904 136 T HA -0.015 4.336 4.350 0.000 0.000 0.267 136 T C 1.353 176.167 174.700 0.190 0.000 1.059 136 T CA 1.113 63.282 62.100 0.117 0.000 1.137 136 T CB -0.495 68.439 68.868 0.109 0.000 0.879 136 T HN 0.247 nan 8.240 nan 0.000 0.467 137 D N 1.666 122.149 120.400 0.139 0.000 2.149 137 D HA 0.020 4.661 4.640 0.000 0.000 0.201 137 D C 2.112 178.497 176.300 0.142 0.000 0.972 137 D CA 0.904 54.982 54.000 0.130 0.000 0.835 137 D CB -0.064 40.777 40.800 0.069 0.000 0.966 137 D HN 0.471 nan 8.370 nan 0.000 0.476 138 K N 0.586 121.064 120.400 0.131 0.000 2.217 138 K HA -0.103 4.217 4.320 0.000 0.000 0.202 138 K C 1.961 178.607 176.600 0.077 0.000 1.051 138 K CA 0.554 56.917 56.287 0.126 0.000 0.952 138 K CB 0.152 32.775 32.500 0.205 0.000 0.736 138 K HN -0.100 nan 8.250 nan 0.000 0.453 139 K N 0.670 121.116 120.400 0.076 0.000 2.057 139 K HA -0.164 4.156 4.320 0.000 0.000 0.207 139 K C 1.646 178.211 176.600 -0.058 0.000 1.049 139 K CA 1.537 57.824 56.287 0.000 0.000 0.931 139 K CB -0.306 32.180 32.500 -0.023 0.000 0.714 139 K HN 0.100 nan 8.250 nan 0.000 0.440 140 Y N -0.093 120.180 120.300 -0.046 0.000 2.163 140 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 140 Y C 2.199 178.031 175.900 -0.112 0.000 1.136 140 Y CA 1.437 59.492 58.100 -0.076 0.000 1.147 140 Y CB -0.274 38.147 38.460 -0.066 0.000 0.987 140 Y HN -0.143 nan 8.280 nan 0.000 0.509 141 V N 0.306 120.250 119.914 0.051 0.000 2.255 141 V HA -0.346 3.774 4.120 0.000 0.000 0.247 141 V C 1.824 177.885 176.094 -0.055 0.000 1.051 141 V CA 2.300 64.576 62.300 -0.040 0.000 1.018 141 V CB -0.760 30.896 31.823 -0.277 0.000 0.641 141 V HN 0.410 nan 8.190 nan 0.000 0.445 142 N N 0.282 118.923 118.700 -0.099 0.000 2.104 142 N HA -0.166 4.574 4.740 0.000 0.000 0.190 142 N C 1.486 176.959 175.510 -0.062 0.000 1.024 142 N CA 1.665 54.682 53.050 -0.055 0.000 0.853 142 N CB -0.313 38.170 38.487 -0.008 0.000 1.008 142 N HN 0.481 nan 8.380 nan 0.000 0.424 143 D N -0.097 120.243 120.400 -0.099 0.000 2.183 143 D HA -0.007 4.633 4.640 0.000 0.000 0.203 143 D C 1.892 178.090 176.300 -0.170 0.000 0.969 143 D CA 0.463 54.387 54.000 -0.127 0.000 0.842 143 D CB -0.114 40.586 40.800 -0.166 0.000 0.957 143 D HN 0.319 nan 8.370 nan 0.000 0.484 144 I N -0.289 120.131 120.570 -0.250 0.000 2.202 144 I HA -0.235 3.935 4.170 0.000 0.000 0.242 144 I C 1.615 177.375 176.117 -0.595 0.000 1.091 144 I CA 1.011 62.037 61.300 -0.458 0.000 1.368 144 I CB -0.050 37.543 38.000 -0.680 0.000 1.058 144 I HN -0.096 nan 8.210 nan 0.000 0.410 145 F N -0.259 119.481 119.950 -0.350 0.000 2.619 145 F HA 0.064 4.591 4.527 0.001 0.000 0.293 145 F C 2.047 177.638 175.800 -0.349 0.000 1.119 145 F CA 0.272 57.876 58.000 -0.659 0.000 1.445 145 F CB -0.507 37.773 39.000 -1.199 0.000 1.119 145 F HN 0.003 nan 8.300 nan 0.000 0.573 146 N N 0.073 118.752 118.700 -0.034 0.000 2.512 146 N HA -0.109 4.631 4.740 0.000 0.000 0.183 146 N C 2.018 177.543 175.510 0.025 0.000 1.073 146 N CA 1.189 54.256 53.050 0.029 0.000 0.911 146 N CB -0.255 38.233 38.487 0.002 0.000 0.964 146 N HN 0.290 nan 8.380 nan 0.000 0.447 147 S N -0.417 115.269 115.700 -0.023 0.000 2.428 147 S HA -0.070 4.400 4.470 0.000 0.000 0.230 147 S C 1.800 176.425 174.600 0.040 0.000 1.014 147 S CA 0.753 58.945 58.200 -0.013 0.000 0.957 147 S CB -0.420 62.745 63.200 -0.059 0.000 0.784 147 S HN 0.438 nan 8.310 nan 0.000 0.499 148 C N -0.650 118.708 119.300 0.096 0.000 2.969 148 C HA 0.873 5.333 4.460 0.000 0.000 0.260 148 C C 0.964 176.160 174.990 0.344 0.000 1.618 148 C CA -0.522 58.607 59.018 0.184 0.000 1.774 148 C CB -0.578 27.273 27.740 0.186 0.000 3.063 148 C HN 0.801 nan 8.230 nan 0.000 0.506 149 G N 0.790 109.794 108.800 0.341 0.000 2.367 149 G HA2 0.408 4.368 3.960 0.000 0.000 0.272 149 G HA3 0.408 4.368 3.960 0.000 0.000 0.272 149 G C -2.002 173.089 174.900 0.317 0.000 1.271 149 G CA -0.606 44.727 45.100 0.389 0.000 0.893 149 G HN 0.313 nan 8.290 nan 0.000 0.485 150 I N 1.002 121.765 120.570 0.321 0.000 2.447 150 I HA 0.533 4.703 4.170 0.000 0.000 0.287 150 I C -0.594 175.677 176.117 0.256 0.000 1.023 150 I CA -0.602 60.811 61.300 0.188 0.000 1.083 150 I CB 1.968 40.025 38.000 0.094 0.000 1.245 150 I HN 0.514 nan 8.210 nan 0.000 0.434 151 I N 5.781 126.424 120.570 0.122 0.000 2.460 151 I HA 0.429 4.599 4.170 0.000 0.000 0.298 151 I C -0.789 175.267 176.117 -0.101 0.000 0.989 151 I CA -0.219 61.168 61.300 0.144 0.000 1.173 151 I CB 0.902 38.972 38.000 0.116 0.000 1.338 151 I HN 0.541 nan 8.210 nan 0.000 0.456 152 H N 5.790 124.979 119.070 0.197 0.000 2.538 152 H HA 0.291 4.847 4.556 0.000 0.000 0.353 152 H C -1.185 174.173 175.328 0.051 0.000 1.109 152 H CA -0.704 55.413 56.048 0.114 0.000 1.192 152 H CB 2.040 31.825 29.762 0.037 0.000 1.555 152 H HN 0.566 nan 8.280 nan 0.000 0.518 153 E N 3.872 124.078 120.200 0.010 0.000 2.152 153 E HA 0.326 4.676 4.350 0.000 0.000 0.285 153 E C -0.498 175.973 176.600 -0.215 0.000 1.043 153 E CA -0.453 55.693 56.400 -0.424 0.000 0.839 153 E CB 0.471 29.876 29.700 -0.491 0.000 1.069 153 E HN 0.504 nan 8.360 nan 0.000 0.399 154 I N 0.375 120.802 120.570 -0.238 0.000 3.108 154 I HA 0.512 4.682 4.170 0.000 0.000 0.312 154 I C -0.587 175.453 176.117 -0.128 0.000 1.095 154 I CA -1.368 59.849 61.300 -0.138 0.000 1.000 154 I CB 1.635 39.570 38.000 -0.109 0.000 1.229 154 I HN 0.165 nan 8.210 nan 0.000 0.454 155 K N 1.535 121.888 120.400 -0.078 0.000 2.414 155 K HA 0.028 4.348 4.320 0.000 0.000 0.272 155 K C 0.748 177.335 176.600 -0.022 0.000 0.993 155 K CA 0.072 56.333 56.287 -0.043 0.000 0.964 155 K CB 0.754 33.238 32.500 -0.026 0.000 0.925 155 K HN 0.692 nan 8.250 nan 0.000 0.487 156 E N 2.716 122.931 120.200 0.026 0.000 2.153 156 E HA -0.231 4.119 4.350 0.000 0.000 0.194 156 E C 1.333 177.999 176.600 0.110 0.000 0.988 156 E CA 1.437 57.900 56.400 0.104 0.000 0.811 156 E CB 0.207 29.990 29.700 0.137 0.000 0.746 156 E HN 0.518 nan 8.360 nan 0.000 0.466 157 K N 0.187 120.623 120.400 0.061 0.000 2.211 157 K HA -0.062 4.258 4.320 0.000 0.000 0.203 157 K C 0.434 177.051 176.600 0.029 0.000 1.050 157 K CA 0.910 57.228 56.287 0.051 0.000 0.945 157 K CB 0.072 32.589 32.500 0.029 0.000 0.732 157 K HN -0.044 nan 8.250 nan 0.000 0.451 161 I N 2.551 123.109 120.570 -0.020 0.000 2.439 161 I HA 0.060 4.230 4.170 0.000 0.000 0.251 161 I C 2.210 178.297 176.117 -0.050 0.000 1.139 161 I CA 1.735 63.018 61.300 -0.028 0.000 1.438 161 I CB -0.160 37.822 38.000 -0.029 0.000 1.085 161 I HN 0.049 nan 8.210 nan 0.000 0.427 162 A N -0.669 122.102 122.820 -0.082 0.000 1.930 162 A HA -0.157 4.163 4.320 0.000 0.000 0.217 162 A C 2.295 179.812 177.584 -0.112 0.000 1.175 162 A CA 2.203 54.177 52.037 -0.106 0.000 0.627 162 A CB -1.316 17.601 19.000 -0.137 0.000 0.815 162 A HN 0.458 nan 8.150 nan 0.000 0.443 163 T N 0.320 114.804 114.554 -0.118 0.000 2.777 163 T HA -0.004 4.346 4.350 0.000 0.000 0.266 163 T C 2.192 176.860 174.700 -0.053 0.000 1.040 163 T CA 1.432 63.473 62.100 -0.098 0.000 1.141 163 T CB -0.387 68.440 68.868 -0.069 0.000 0.868 163 T HN 0.580 nan 8.240 nan 0.000 0.444 164 A N 0.546 123.357 122.820 -0.015 0.000 1.972 164 A HA 0.039 4.359 4.320 0.000 0.000 0.219 164 A C 2.178 179.806 177.584 0.074 0.000 1.169 164 A CA 1.107 53.169 52.037 0.043 0.000 0.635 164 A CB -0.538 18.491 19.000 0.048 0.000 0.810 164 A HN 0.538 nan 8.150 nan 0.000 0.446 165 I N -2.326 118.248 120.570 0.007 0.000 2.681 165 I HA -0.047 4.123 4.170 0.000 0.000 0.247 165 I C 2.706 178.778 176.117 -0.075 0.000 1.091 165 I CA 1.134 62.436 61.300 0.003 0.000 1.442 165 I CB -0.190 37.794 38.000 -0.027 0.000 1.219 165 I HN 0.349 nan 8.210 nan 0.000 0.451 166 S N 0.553 116.191 115.700 -0.103 0.000 2.388 166 S HA -0.008 4.462 4.470 0.000 0.000 0.223 166 S C 1.985 176.485 174.600 -0.167 0.000 1.034 166 S CA 1.336 59.455 58.200 -0.136 0.000 0.963 166 S CB -0.427 62.696 63.200 -0.129 0.000 0.827 166 S HN 0.471 nan 8.310 nan 0.000 0.481 167 G N 0.102 108.813 108.800 -0.149 0.000 2.404 167 G HA2 -0.142 3.818 3.960 0.000 0.000 0.214 167 G HA3 -0.142 3.818 3.960 0.000 0.000 0.214 167 G C 1.572 176.369 174.900 -0.170 0.000 1.189 167 G CA 1.109 46.126 45.100 -0.138 0.000 0.789 167 G HN 0.627 nan 8.290 nan 0.000 0.533 168 C N 0.992 120.165 119.300 -0.211 0.000 2.495 168 C HA 0.268 4.728 4.460 0.000 0.000 0.275 168 C C 3.110 177.657 174.990 -0.737 0.000 1.392 168 C CA -0.237 58.560 59.018 -0.369 0.000 1.766 168 C CB -0.795 26.779 27.740 -0.277 0.000 1.933 168 C HN 0.495 nan 8.230 nan 0.000 0.519 169 G N 2.736 111.205 108.800 -0.552 0.000 2.574 169 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 169 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 169 G C -0.432 174.178 174.900 -0.483 0.000 1.173 169 G CA 1.408 46.211 45.100 -0.496 0.000 0.772 169 G HN 0.387 nan 8.290 nan 0.000 0.585 170 P HA -0.108 nan 4.420 nan 0.000 0.216 170 P C 2.193 179.154 177.300 -0.564 0.000 1.150 170 P CA 2.076 64.840 63.100 -0.559 0.000 0.843 170 P CB -0.229 31.218 31.700 -0.421 0.000 0.787 171 A N -1.375 121.267 122.820 -0.297 0.000 1.940 171 A HA -0.231 4.089 4.320 0.000 0.000 0.219 171 A C 2.106 179.716 177.584 0.042 0.000 1.176 171 A CA 1.532 53.546 52.037 -0.038 0.000 0.631 171 A CB -1.894 17.049 19.000 -0.095 0.000 0.814 171 A HN 0.259 nan 8.150 nan 0.000 0.446 172 Y N -0.550 119.736 120.300 -0.023 0.000 2.200 172 Y HA -0.139 4.411 4.550 0.000 0.000 0.290 172 Y C 2.508 178.425 175.900 0.029 0.000 1.137 172 Y CA 0.625 58.715 58.100 -0.017 0.000 1.163 172 Y CB -0.414 37.994 38.460 -0.086 0.000 0.988 172 Y HN 0.114 nan 8.280 nan 0.000 0.518 173 V N -0.788 119.168 119.914 0.070 0.000 2.358 173 V HA -0.306 3.814 4.120 0.000 0.000 0.246 173 V C 1.850 178.027 176.094 0.139 0.000 1.047 173 V CA 1.610 63.954 62.300 0.073 0.000 1.035 173 V CB -0.953 30.801 31.823 -0.115 0.000 0.658 173 V HN 0.329 nan 8.190 nan 0.000 0.452 174 Y N -0.159 120.209 120.300 0.114 0.000 2.128 174 Y HA -0.197 4.353 4.550 0.000 0.000 0.284 174 Y C 2.345 178.309 175.900 0.106 0.000 1.154 174 Y CA 1.138 59.288 58.100 0.083 0.000 1.149 174 Y CB -0.830 37.654 38.460 0.040 0.000 0.976 174 Y HN 0.116 nan 8.280 nan 0.000 0.505 175 L N -1.521 119.879 121.223 0.296 0.000 2.083 175 L HA -0.245 4.095 4.340 0.000 0.000 0.209 175 L C 2.345 179.369 176.870 0.257 0.000 1.083 175 L CA 1.174 56.154 54.840 0.233 0.000 0.752 175 L CB -0.437 41.753 42.059 0.219 0.000 0.899 175 L HN 0.193 nan 8.230 nan 0.000 0.433 176 F N 0.708 120.735 119.950 0.129 0.000 2.102 176 F HA -0.264 4.263 4.527 0.000 0.000 0.298 176 F C 2.181 178.042 175.800 0.102 0.000 1.105 176 F CA 1.710 59.786 58.000 0.125 0.000 1.239 176 F CB -0.344 38.734 39.000 0.130 0.000 0.991 176 F HN -0.030 nan 8.300 nan 0.000 0.474 177 I N 0.178 120.780 120.570 0.053 0.000 2.179 177 I HA -0.300 3.870 4.170 0.000 0.000 0.242 177 I C 2.539 178.635 176.117 -0.035 0.000 1.088 177 I CA 1.877 63.148 61.300 -0.048 0.000 1.357 177 I CB -0.680 37.370 38.000 0.085 0.000 1.051 177 I HN 0.246 nan 8.210 nan 0.000 0.409 178 E N 0.871 121.097 120.200 0.044 0.000 2.085 178 E HA -0.222 4.128 4.350 0.000 0.000 0.194 178 E C 2.178 178.781 176.600 0.005 0.000 0.994 178 E CA 1.795 58.215 56.400 0.033 0.000 0.801 178 E CB 0.095 29.835 29.700 0.067 0.000 0.743 178 E HN 0.421 nan 8.360 nan 0.000 0.453 179 S N 0.519 116.222 115.700 0.006 0.000 2.387 179 S HA -0.046 4.424 4.470 0.000 0.000 0.226 179 S C 1.960 176.522 174.600 -0.064 0.000 1.026 179 S CA 0.616 58.816 58.200 -0.000 0.000 0.972 179 S CB -0.104 63.133 63.200 0.062 0.000 0.814 179 S HN 0.253 nan 8.310 nan 0.000 0.477 180 L N 0.885 122.014 121.223 -0.157 0.000 2.093 180 L HA -0.024 4.316 4.340 0.000 0.000 0.208 180 L C 2.119 178.925 176.870 -0.108 0.000 1.085 180 L CA 0.983 55.711 54.840 -0.188 0.000 0.755 180 L CB -0.517 41.342 42.059 -0.333 0.000 0.904 180 L HN 0.282 nan 8.230 nan 0.000 0.435 181 I N -0.219 120.301 120.570 -0.082 0.000 2.202 181 I HA -0.281 3.889 4.170 0.000 0.000 0.242 181 I C 2.013 178.110 176.117 -0.034 0.000 1.091 181 I CA 1.214 62.484 61.300 -0.049 0.000 1.368 181 I CB -0.397 37.583 38.000 -0.033 0.000 1.058 181 I HN 0.206 nan 8.210 nan 0.000 0.410 182 D N 1.107 121.492 120.400 -0.026 0.000 2.149 182 D HA -0.180 4.460 4.640 0.000 0.000 0.198 182 D C 2.206 178.496 176.300 -0.016 0.000 0.990 182 D CA 1.548 55.539 54.000 -0.014 0.000 0.839 182 D CB -0.188 40.611 40.800 -0.003 0.000 0.948 182 D HN 0.378 nan 8.370 nan 0.000 0.460 183 A N 0.333 123.138 122.820 -0.025 0.000 1.930 183 A HA 0.059 4.379 4.320 0.000 0.000 0.217 183 A C 2.357 179.926 177.584 -0.024 0.000 1.175 183 A CA 1.841 53.863 52.037 -0.024 0.000 0.627 183 A CB -0.944 18.035 19.000 -0.035 0.000 0.815 183 A HN 0.302 nan 8.150 nan 0.000 0.443 184 G N -0.460 108.321 108.800 -0.031 0.000 2.404 184 G HA2 -0.087 3.873 3.960 0.000 0.000 0.215 184 G HA3 -0.087 3.873 3.960 0.000 0.000 0.215 184 G C 1.500 176.389 174.900 -0.019 0.000 1.174 184 G CA 1.224 46.308 45.100 -0.027 0.000 0.780 184 G HN 0.297 nan 8.290 nan 0.000 0.537 185 V N 0.952 120.856 119.914 -0.017 0.000 2.343 185 V HA -0.171 3.950 4.120 0.000 0.000 0.247 185 V C 2.658 178.746 176.094 -0.009 0.000 1.051 185 V CA 2.234 64.527 62.300 -0.012 0.000 1.036 185 V CB -0.445 31.371 31.823 -0.011 0.000 0.654 185 V HN 0.426 nan 8.190 nan 0.000 0.451 186 K N 0.319 120.714 120.400 -0.008 0.000 2.103 186 K HA -0.166 4.154 4.320 0.000 0.000 0.207 186 K C 1.266 177.863 176.600 -0.005 0.000 1.048 186 K CA 1.563 57.847 56.287 -0.005 0.000 0.930 186 K CB -0.095 32.403 32.500 -0.004 0.000 0.716 186 K HN 0.470 nan 8.250 nan 0.000 0.444 187 N N -0.655 118.040 118.700 -0.008 0.000 2.320 187 N HA 0.074 4.814 4.740 0.000 0.000 0.237 187 N C 0.309 175.815 175.510 -0.007 0.000 1.129 187 N CA 0.760 53.806 53.050 -0.007 0.000 0.854 187 N CB 1.495 39.977 38.487 -0.008 0.000 1.083 187 N HN 0.469 nan 8.380 nan 0.000 0.504 188 G N 0.298 109.093 108.800 -0.007 0.000 2.253 188 G HA2 -0.210 3.751 3.960 0.000 0.000 0.209 188 G HA3 -0.210 3.751 3.960 0.000 0.000 0.209 188 G C 0.057 174.952 174.900 -0.008 0.000 0.997 188 G CA -0.489 44.607 45.100 -0.007 0.000 0.640 188 G HN 0.221 nan 8.290 nan 0.000 0.496 189 L N 2.372 123.589 121.223 -0.010 0.000 2.452 189 L HA 0.508 4.848 4.340 0.000 0.000 0.267 189 L C 1.543 178.406 176.870 -0.011 0.000 1.188 189 L CA 0.114 54.947 54.840 -0.011 0.000 0.821 189 L CB 1.142 43.192 42.059 -0.015 0.000 1.102 189 L HN 0.490 nan 8.230 nan 0.000 0.470 190 S N 1.554 117.248 115.700 -0.010 0.000 2.592 190 S HA 0.144 4.615 4.470 0.000 0.000 0.271 190 S C 0.925 175.518 174.600 -0.011 0.000 1.326 190 S CA -0.579 57.615 58.200 -0.010 0.000 1.024 190 S CB 1.321 64.516 63.200 -0.009 0.000 0.921 190 S HN 0.700 nan 8.310 nan 0.000 0.527 191 R N 0.932 121.425 120.500 -0.011 0.000 2.105 191 R HA -0.149 4.192 4.340 0.000 0.000 0.239 191 R C 2.250 178.543 176.300 -0.012 0.000 1.135 191 R CA 1.933 58.025 56.100 -0.012 0.000 0.967 191 R CB -0.382 29.912 30.300 -0.011 0.000 0.861 191 R HN 0.940 nan 8.270 nan 0.000 0.442 192 E N -0.085 120.108 120.200 -0.011 0.000 2.047 192 E HA -0.208 4.142 4.350 0.000 0.000 0.191 192 E C 1.902 178.496 176.600 -0.010 0.000 0.987 192 E CA 1.200 57.594 56.400 -0.010 0.000 0.799 192 E CB -0.055 29.640 29.700 -0.008 0.000 0.752 192 E HN 0.295 nan 8.360 nan 0.000 0.449 193 L N 0.661 121.878 121.223 -0.010 0.000 2.056 193 L HA -0.112 4.228 4.340 0.000 0.000 0.207 193 L C 2.242 179.104 176.870 -0.014 0.000 1.078 193 L CA 1.760 56.593 54.840 -0.011 0.000 0.749 193 L CB -0.510 41.543 42.059 -0.010 0.000 0.901 193 L HN -0.001 nan 8.230 nan 0.000 0.433 194 S N -0.155 115.535 115.700 -0.018 0.000 2.359 194 S HA -0.291 4.179 4.470 0.000 0.000 0.223 194 S C 1.962 176.546 174.600 -0.027 0.000 1.039 194 S CA 1.855 60.040 58.200 -0.025 0.000 1.042 194 S CB -0.460 62.724 63.200 -0.027 0.000 0.915 194 S HN 0.470 nan 8.310 nan 0.000 0.439 195 K N 1.293 121.681 120.400 -0.020 0.000 2.020 195 K HA -0.172 4.149 4.320 0.000 0.000 0.212 195 K C 1.876 178.470 176.600 -0.011 0.000 1.050 195 K CA 1.597 57.875 56.287 -0.015 0.000 0.929 195 K CB -0.201 32.294 32.500 -0.009 0.000 0.714 195 K HN 0.183 nan 8.250 nan 0.000 0.443 196 N N 0.727 119.422 118.700 -0.009 0.000 2.069 196 N HA -0.169 4.571 4.740 0.000 0.000 0.191 196 N C 1.755 177.261 175.510 -0.007 0.000 1.031 196 N CA 1.062 54.109 53.050 -0.005 0.000 0.852 196 N CB -0.324 38.160 38.487 -0.005 0.000 1.018 196 N HN 0.093 nan 8.380 nan 0.000 0.423 197 L N 0.688 121.903 121.223 -0.013 0.000 2.056 197 L HA -0.065 4.275 4.340 0.000 0.000 0.207 197 L C 2.318 179.176 176.870 -0.021 0.000 1.078 197 L CA 0.865 55.695 54.840 -0.015 0.000 0.749 197 L CB -0.794 41.253 42.059 -0.020 0.000 0.901 197 L HN -0.060 nan 8.230 nan 0.000 0.433 198 V N -0.539 119.355 119.914 -0.033 0.000 2.261 198 V HA -0.306 3.814 4.120 0.000 0.000 0.246 198 V C 2.435 178.516 176.094 -0.022 0.000 1.047 198 V CA 1.834 64.104 62.300 -0.051 0.000 1.015 198 V CB -0.493 31.284 31.823 -0.078 0.000 0.642 198 V HN 0.342 nan 8.190 nan 0.000 0.446 199 L N -0.371 120.849 121.223 -0.005 0.000 2.083 199 L HA -0.220 4.121 4.340 0.000 0.000 0.209 199 L C 2.596 179.477 176.870 0.018 0.000 1.083 199 L CA 1.640 56.489 54.840 0.016 0.000 0.752 199 L CB -0.566 41.506 42.059 0.021 0.000 0.899 199 L HN 0.372 nan 8.230 nan 0.000 0.433 200 Q N -0.184 119.622 119.800 0.011 0.000 2.123 200 Q HA -0.123 4.217 4.340 0.000 0.000 0.199 200 Q C 2.058 178.067 176.000 0.015 0.000 0.966 200 Q CA 1.977 57.788 55.803 0.012 0.000 0.845 200 Q CB -0.231 28.511 28.738 0.007 0.000 0.907 200 Q HN 0.329 nan 8.270 nan 0.000 0.439 201 T N 0.699 115.260 114.554 0.011 0.000 2.746 201 T HA -0.069 4.281 4.350 0.000 0.000 0.267 201 T C 1.707 176.430 174.700 0.037 0.000 1.039 201 T CA 1.510 63.620 62.100 0.017 0.000 1.142 201 T CB -0.199 68.671 68.868 0.004 0.000 0.866 201 T HN 0.273 nan 8.240 nan 0.000 0.444 202 I N 0.704 121.303 120.570 0.047 0.000 2.252 202 I HA -0.121 4.049 4.170 0.000 0.000 0.245 202 I C 2.633 178.786 176.117 0.059 0.000 1.102 202 I CA 1.152 62.499 61.300 0.079 0.000 1.385 202 I CB -0.337 37.725 38.000 0.103 0.000 1.064 202 I HN 0.154 nan 8.210 nan 0.000 0.414 203 K N 1.251 121.677 120.400 0.043 0.000 2.063 203 K HA -0.184 4.136 4.320 0.000 0.000 0.208 203 K C 2.113 178.732 176.600 0.030 0.000 1.048 203 K CA 1.793 58.100 56.287 0.034 0.000 0.928 203 K CB -0.374 32.142 32.500 0.027 0.000 0.713 203 K HN 0.404 nan 8.250 nan 0.000 0.442 204 G N -0.265 108.553 108.800 0.029 0.000 2.408 204 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 204 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 204 G C 1.450 176.367 174.900 0.028 0.000 1.150 204 G CA 0.814 45.929 45.100 0.025 0.000 0.776 204 G HN 0.298 nan 8.290 nan 0.000 0.542 205 S N 0.128 115.850 115.700 0.037 0.000 2.368 205 S HA -0.097 4.373 4.470 0.000 0.000 0.224 205 S C 2.488 177.110 174.600 0.036 0.000 1.029 205 S CA 1.071 59.295 58.200 0.041 0.000 0.988 205 S CB -0.244 62.991 63.200 0.059 0.000 0.838 205 S HN 0.170 nan 8.310 nan 0.000 0.462 206 V N 1.392 121.329 119.914 0.038 0.000 2.343 206 V HA -0.111 4.009 4.120 0.000 0.000 0.247 206 V C 1.465 177.573 176.094 0.024 0.000 1.051 206 V CA 1.325 63.643 62.300 0.029 0.000 1.036 206 V CB -0.519 31.322 31.823 0.029 0.000 0.654 206 V HN 0.375 nan 8.190 nan 0.000 0.451 210 K N 1.211 121.620 120.400 0.015 0.000 2.057 210 K HA -0.021 4.299 4.320 0.000 0.000 0.207 210 K C 1.814 178.424 176.600 0.015 0.000 1.049 210 K CA 1.801 58.097 56.287 0.016 0.000 0.931 210 K CB 0.010 32.522 32.500 0.019 0.000 0.714 210 K HN 0.464 nan 8.250 nan 0.000 0.440 211 K N -0.846 119.562 120.400 0.015 0.000 2.367 211 K HA 0.133 4.453 4.320 0.000 0.000 0.195 211 K C 0.295 176.902 176.600 0.012 0.000 1.060 211 K CA -0.135 56.160 56.287 0.013 0.000 1.022 211 K CB 1.052 33.561 32.500 0.013 0.000 0.894 211 K HN -0.054 nan 8.250 nan 0.000 0.540 212 S N 1.027 116.734 115.700 0.011 0.000 2.586 212 S HA 0.060 4.531 4.470 0.000 0.000 0.274 212 S C 0.360 174.965 174.600 0.009 0.000 1.281 212 S CA -0.591 57.615 58.200 0.010 0.000 1.035 212 S CB 0.863 64.069 63.200 0.011 0.000 0.962 212 S HN 0.058 nan 8.310 nan 0.000 0.512 213 D N 2.126 122.531 120.400 0.008 0.000 2.347 213 D HA 0.051 4.691 4.640 0.000 0.000 0.213 213 D C 0.188 176.492 176.300 0.007 0.000 0.985 213 D CA 0.614 54.618 54.000 0.007 0.000 0.879 213 D CB 0.213 41.017 40.800 0.007 0.000 0.919 213 D HN 0.615 nan 8.370 nan 0.000 0.526 214 Q N 1.840 121.645 119.800 0.007 0.000 2.288 214 Q HA 0.228 4.568 4.340 0.000 0.000 0.254 214 Q C -2.161 173.843 176.000 0.007 0.000 0.932 214 Q CA -1.695 54.112 55.803 0.007 0.000 0.902 214 Q CB 1.075 29.818 28.738 0.008 0.000 1.203 214 Q HN 0.059 nan 8.270 nan 0.000 0.415 215 P HA -0.099 nan 4.420 nan 0.000 0.271 215 P C 0.937 178.242 177.300 0.008 0.000 1.233 215 P CA -0.039 63.065 63.100 0.006 0.000 0.789 215 P CB 0.554 32.257 31.700 0.005 0.000 0.951 216 V N -0.448 119.470 119.914 0.008 0.000 2.380 216 V HA -0.308 3.812 4.120 0.000 0.000 0.251 216 V C 2.079 178.182 176.094 0.015 0.000 1.063 216 V CA 1.973 64.280 62.300 0.011 0.000 1.055 216 V CB -1.999 29.830 31.823 0.009 0.000 0.657 216 V HN 0.369 nan 8.190 nan 0.000 0.455 217 Q N 0.078 119.886 119.800 0.014 0.000 2.230 217 Q HA -0.078 4.263 4.340 0.000 0.000 0.202 217 Q C 2.353 178.363 176.000 0.015 0.000 0.963 217 Q CA 1.667 57.480 55.803 0.017 0.000 0.866 217 Q CB -0.379 28.368 28.738 0.015 0.000 0.931 217 Q HN 0.802 nan 8.270 nan 0.000 0.452 218 Q N 0.212 120.019 119.800 0.013 0.000 2.137 218 Q HA -0.054 4.286 4.340 0.000 0.000 0.198 218 Q C 1.831 177.839 176.000 0.012 0.000 0.960 218 Q CA 0.711 56.521 55.803 0.012 0.000 0.847 218 Q CB 0.098 28.841 28.738 0.009 0.000 0.915 218 Q HN 0.401 nan 8.270 nan 0.000 0.448 219 L N 0.727 121.958 121.223 0.013 0.000 2.131 219 L HA -0.198 4.142 4.340 0.000 0.000 0.210 219 L C 2.645 179.525 176.870 0.017 0.000 1.092 219 L CA 1.139 55.987 54.840 0.015 0.000 0.759 219 L CB -0.432 41.637 42.059 0.016 0.000 0.903 219 L HN 0.155 nan 8.230 nan 0.000 0.435 220 K N 0.188 120.599 120.400 0.019 0.000 2.025 220 K HA -0.194 4.126 4.320 0.000 0.000 0.207 220 K C 1.605 178.215 176.600 0.018 0.000 1.049 220 K CA 1.725 58.024 56.287 0.020 0.000 0.933 220 K CB -0.028 32.486 32.500 0.024 0.000 0.714 220 K HN 0.240 nan 8.250 nan 0.000 0.438 221 D N 0.847 121.257 120.400 0.016 0.000 2.144 221 D HA -0.134 4.506 4.640 0.000 0.000 0.199 221 D C 1.628 177.934 176.300 0.011 0.000 0.984 221 D CA 0.808 54.816 54.000 0.014 0.000 0.834 221 D CB -0.380 40.427 40.800 0.013 0.000 0.955 221 D HN 0.211 nan 8.370 nan 0.000 0.465 222 N N 0.758 119.464 118.700 0.011 0.000 2.149 222 N HA -0.142 4.599 4.740 0.000 0.000 0.188 222 N C 2.009 177.524 175.510 0.008 0.000 1.019 222 N CA 0.569 53.625 53.050 0.009 0.000 0.857 222 N CB -0.331 38.161 38.487 0.009 0.000 0.997 222 N HN 0.441 nan 8.380 nan 0.000 0.426 223 I N -1.281 119.295 120.570 0.010 0.000 3.059 223 I HA 0.034 4.204 4.170 0.000 0.000 0.270 223 I C -0.221 175.900 176.117 0.007 0.000 1.238 223 I CA 0.322 61.627 61.300 0.008 0.000 1.478 223 I CB 0.192 38.198 38.000 0.010 0.000 1.097 223 I HN -0.292 nan 8.210 nan 0.000 0.455 224 V N 3.426 123.345 119.914 0.008 0.000 2.370 224 V HA 0.177 4.297 4.120 0.000 0.000 0.257 224 V C 0.377 176.472 176.094 0.003 0.000 1.064 224 V CA -0.125 62.178 62.300 0.006 0.000 0.975 224 V CB -0.235 31.594 31.823 0.010 0.000 1.067 224 V HN 0.333 nan 8.190 nan 0.000 0.485 225 S N 7.381 123.081 115.700 -0.000 0.000 2.523 225 S HA 0.346 4.816 4.470 0.000 0.000 0.275 225 S C -2.222 172.375 174.600 -0.006 0.000 1.281 225 S CA -0.893 57.305 58.200 -0.003 0.000 1.050 225 S CB 0.811 64.009 63.200 -0.003 0.000 0.937 225 S HN 0.552 nan 8.310 nan 0.000 0.492 226 P HA 0.114 nan 4.420 nan 0.000 0.258 226 P C 0.952 178.242 177.300 -0.016 0.000 1.172 226 P CA 1.018 64.111 63.100 -0.012 0.000 0.762 226 P CB -0.099 31.595 31.700 -0.010 0.000 0.764 227 G N 2.392 111.179 108.800 -0.023 0.000 2.155 227 G HA2 -0.188 3.772 3.960 0.000 0.000 0.257 227 G HA3 -0.188 3.772 3.960 0.000 0.000 0.257 227 G C 0.671 175.557 174.900 -0.023 0.000 0.983 227 G CA -0.012 45.071 45.100 -0.028 0.000 0.676 227 G HN 0.865 nan 8.290 nan 0.000 0.528 228 G N -0.819 107.970 108.800 -0.018 0.000 2.509 228 G HA2 0.605 4.566 3.960 0.000 0.000 0.269 228 G HA3 0.605 4.566 3.960 0.000 0.000 0.269 228 G C 1.226 176.118 174.900 -0.012 0.000 1.416 228 G CA -0.177 44.915 45.100 -0.013 0.000 1.052 228 G HN 0.351 nan 8.290 nan 0.000 0.542 229 I N -0.749 119.816 120.570 -0.007 0.000 2.400 229 I HA -0.057 4.113 4.170 0.000 0.000 0.248 229 I C 2.954 179.071 176.117 -0.000 0.000 1.109 229 I CA 1.075 62.373 61.300 -0.005 0.000 1.425 229 I CB -0.363 37.634 38.000 -0.005 0.000 1.094 229 I HN 0.389 nan 8.210 nan 0.000 0.425 230 T N 1.164 115.718 114.554 0.000 0.000 2.720 230 T HA -0.200 4.150 4.350 0.000 0.000 0.268 230 T C 2.140 176.848 174.700 0.013 0.000 1.037 230 T CA 1.535 63.637 62.100 0.004 0.000 1.144 230 T CB -0.396 68.474 68.868 0.004 0.000 0.864 230 T HN 0.461 nan 8.240 nan 0.000 0.444 231 A N 1.065 123.891 122.820 0.010 0.000 1.917 231 A HA -0.126 4.194 4.320 0.000 0.000 0.219 231 A C 2.601 180.211 177.584 0.043 0.000 1.182 231 A CA 1.778 53.826 52.037 0.018 0.000 0.633 231 A CB -1.168 17.827 19.000 -0.009 0.000 0.819 231 A HN 0.376 nan 8.150 nan 0.000 0.448 232 V N -0.275 119.654 119.914 0.026 0.000 2.343 232 V HA -0.185 3.935 4.120 0.000 0.000 0.247 232 V C 2.804 178.957 176.094 0.099 0.000 1.051 232 V CA 2.038 64.372 62.300 0.056 0.000 1.036 232 V CB -1.442 30.395 31.823 0.023 0.000 0.654 232 V HN 0.634 nan 8.190 nan 0.000 0.451 233 G N -0.511 108.318 108.800 0.049 0.000 2.402 233 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 233 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 233 G C 1.481 176.390 174.900 0.014 0.000 1.162 233 G CA 0.646 45.759 45.100 0.022 0.000 0.777 233 G HN 0.374 nan 8.290 nan 0.000 0.539 234 L N -0.576 120.666 121.223 0.032 0.000 2.141 234 L HA 0.078 4.418 4.340 0.000 0.000 0.209 234 L C 2.405 179.322 176.870 0.078 0.000 1.094 234 L CA 0.935 55.792 54.840 0.028 0.000 0.763 234 L CB -0.981 41.101 42.059 0.038 0.000 0.908 234 L HN 0.401 nan 8.230 nan 0.000 0.437 235 Y N -0.956 119.338 120.300 -0.011 0.000 2.242 235 Y HA -0.227 4.323 4.550 0.000 0.000 0.291 235 Y C 2.877 178.779 175.900 0.004 0.000 1.137 235 Y CA 1.684 59.784 58.100 0.000 0.000 1.181 235 Y CB -0.243 38.217 38.460 -0.000 0.000 0.989 235 Y HN 0.177 nan 8.280 nan 0.000 0.527 236 S N -0.210 115.508 115.700 0.030 0.000 2.382 236 S HA -0.160 4.310 4.470 0.000 0.000 0.228 236 S C 2.009 176.567 174.600 -0.068 0.000 1.027 236 S CA 1.508 59.681 58.200 -0.045 0.000 0.991 236 S CB -0.540 62.673 63.200 0.021 0.000 0.823 236 S HN 0.544 nan 8.310 nan 0.000 0.469 237 L N 1.055 122.245 121.223 -0.054 0.000 2.093 237 L HA -0.034 4.306 4.340 0.000 0.000 0.208 237 L C 2.760 179.651 176.870 0.035 0.000 1.085 237 L CA 1.090 55.912 54.840 -0.030 0.000 0.755 237 L CB -0.444 41.523 42.059 -0.154 0.000 0.904 237 L HN 0.271 nan 8.230 nan 0.000 0.435 238 E N 0.177 120.358 120.200 -0.032 0.000 2.107 238 E HA -0.215 4.135 4.350 0.000 0.000 0.191 238 E C 2.023 178.559 176.600 -0.107 0.000 0.982 238 E CA 0.803 57.176 56.400 -0.044 0.000 0.809 238 E CB -0.065 29.596 29.700 -0.064 0.000 0.756 238 E HN 0.398 nan 8.360 nan 0.000 0.459 239 K N 0.882 121.153 120.400 -0.215 0.000 2.063 239 K HA -0.093 4.227 4.320 0.000 0.000 0.208 239 K C 1.155 177.708 176.600 -0.078 0.000 1.048 239 K CA 1.161 57.324 56.287 -0.207 0.000 0.928 239 K CB 0.118 32.453 32.500 -0.275 0.000 0.713 239 K HN -0.022 nan 8.250 nan 0.000 0.442 240 N N 0.723 119.409 118.700 -0.023 0.000 2.276 240 N HA 0.024 4.764 4.740 0.000 0.000 0.212 240 N C -0.844 174.717 175.510 0.085 0.000 1.127 240 N CA 0.303 53.373 53.050 0.034 0.000 0.834 240 N CB 0.945 39.464 38.487 0.053 0.000 1.014 240 N HN 0.022 nan 8.380 nan 0.000 0.491 241 S N 0.552 116.300 115.700 0.080 0.000 3.628 241 S HA -0.207 4.263 4.470 0.000 0.000 0.373 241 S C 0.784 175.482 174.600 0.164 0.000 0.968 241 S CA 0.093 58.367 58.200 0.122 0.000 1.215 241 S CB -2.074 61.208 63.200 0.137 0.000 0.912 241 S HN 0.533 nan 8.310 nan 0.000 0.495 242 F N 1.778 121.740 119.950 0.020 0.000 2.095 242 F HA -0.133 4.394 4.527 0.000 0.000 0.298 242 F C 2.154 177.939 175.800 -0.026 0.000 1.104 242 F CA 2.240 60.239 58.000 -0.002 0.000 1.232 242 F CB -0.226 38.774 39.000 0.000 0.000 0.987 242 F HN 0.386 nan 8.300 nan 0.000 0.475 243 K N -0.950 119.466 120.400 0.027 0.000 2.026 243 K HA -0.286 4.034 4.320 0.000 0.000 0.208 243 K C 2.301 178.825 176.600 -0.126 0.000 1.048 243 K CA 1.868 58.104 56.287 -0.085 0.000 0.929 243 K CB -0.830 31.699 32.500 0.049 0.000 0.713 243 K HN 0.436 nan 8.250 nan 0.000 0.439 244 Y N 1.754 121.976 120.300 -0.130 0.000 2.181 244 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 244 Y C 2.061 177.858 175.900 -0.173 0.000 1.146 244 Y CA 2.253 60.278 58.100 -0.125 0.000 1.164 244 Y CB -0.699 37.714 38.460 -0.078 0.000 0.982 244 Y HN 0.068 nan 8.280 nan 0.000 0.515 245 T N 0.642 114.981 114.554 -0.357 0.000 2.684 245 T HA -0.138 4.212 4.350 0.000 0.000 0.267 245 T C 1.115 175.497 174.700 -0.529 0.000 1.036 245 T CA 1.263 63.091 62.100 -0.453 0.000 1.148 245 T CB -0.822 67.897 68.868 -0.248 0.000 0.863 245 T HN 0.057 nan 8.240 nan 0.000 0.436 249 A N 1.500 124.075 122.820 -0.409 0.000 1.902 249 A HA 0.017 4.337 4.320 0.000 0.000 0.217 249 A C 2.101 179.499 177.584 -0.310 0.000 1.181 249 A CA 1.825 53.633 52.037 -0.382 0.000 0.623 249 A CB -0.717 17.932 19.000 -0.585 0.000 0.818 249 A HN 0.148 nan 8.150 nan 0.000 0.443 250 V N -0.199 119.510 119.914 -0.342 0.000 2.295 250 V HA -0.262 3.858 4.120 0.000 0.000 0.246 250 V C 2.516 178.562 176.094 -0.079 0.000 1.049 250 V CA 2.376 64.584 62.300 -0.154 0.000 1.024 250 V CB -0.702 31.033 31.823 -0.147 0.000 0.648 250 V HN 0.766 nan 8.190 nan 0.000 0.447 251 E N 0.108 120.241 120.200 -0.112 0.000 2.106 251 E HA -0.179 4.171 4.350 0.000 0.000 0.192 251 E C 2.215 178.788 176.600 -0.044 0.000 0.984 251 E CA 1.219 57.579 56.400 -0.068 0.000 0.806 251 E CB -0.273 29.384 29.700 -0.072 0.000 0.750 251 E HN 0.564 nan 8.360 nan 0.000 0.458 252 A N 0.857 123.639 122.820 -0.064 0.000 1.933 252 A HA -0.101 4.220 4.320 0.000 0.000 0.218 252 A C 2.329 179.913 177.584 0.000 0.000 1.175 252 A CA 1.714 53.730 52.037 -0.034 0.000 0.628 252 A CB -0.676 18.293 19.000 -0.053 0.000 0.814 252 A HN 0.402 nan 8.150 nan 0.000 0.444 253 A N -1.257 121.573 122.820 0.016 0.000 1.897 253 A HA -0.154 4.166 4.320 0.000 0.000 0.215 253 A C 2.377 179.987 177.584 0.044 0.000 1.181 253 A CA 1.485 53.555 52.037 0.055 0.000 0.620 253 A CB -1.377 17.696 19.000 0.121 0.000 0.821 253 A HN 0.768 nan 8.150 nan 0.000 0.443 254 C N -0.107 119.210 119.300 0.029 0.000 2.425 254 C HA -0.120 4.341 4.460 0.000 0.000 0.277 254 C C 2.595 177.603 174.990 0.030 0.000 1.280 254 C CA 1.590 60.623 59.018 0.026 0.000 1.744 254 C CB -1.190 26.555 27.740 0.008 0.000 1.989 254 C HN 0.744 nan 8.230 nan 0.000 0.491 255 E N 0.375 120.586 120.200 0.020 0.000 2.077 255 E HA -0.286 4.064 4.350 0.000 0.000 0.193 255 E C 2.099 178.717 176.600 0.029 0.000 0.989 255 E CA 1.561 57.974 56.400 0.020 0.000 0.800 255 E CB -0.160 29.546 29.700 0.011 0.000 0.746 255 E HN 0.569 nan 8.360 nan 0.000 0.452 256 K N 0.491 120.911 120.400 0.033 0.000 2.097 256 K HA -0.063 4.257 4.320 0.000 0.000 0.205 256 K C 2.102 178.734 176.600 0.053 0.000 1.050 256 K CA 1.554 57.865 56.287 0.039 0.000 0.938 256 K CB -0.535 31.990 32.500 0.041 0.000 0.718 256 K HN 0.020 nan 8.250 nan 0.000 0.442 257 S N 0.019 115.759 115.700 0.067 0.000 2.383 257 S HA -0.079 4.391 4.470 0.000 0.000 0.227 257 S C 1.662 176.321 174.600 0.099 0.000 1.026 257 S CA 1.281 59.541 58.200 0.101 0.000 0.981 257 S CB -0.144 63.127 63.200 0.118 0.000 0.818 257 S HN 0.375 nan 8.310 nan 0.000 0.472 258 K N 0.944 121.389 120.400 0.075 0.000 2.155 258 K HA 0.152 4.472 4.320 0.000 0.000 0.203 258 K C 1.206 177.830 176.600 0.040 0.000 1.052 258 K CA 0.640 56.964 56.287 0.061 0.000 0.948 258 K CB -0.262 32.267 32.500 0.048 0.000 0.728 258 K HN 0.438 nan 8.250 nan 0.000 0.448 262 S N 0.000 115.694 115.700 -0.009 0.000 2.498 262 S HA 0.000 4.470 4.470 0.000 0.000 0.327 262 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 262 S CB 0.000 63.200 63.200 0.001 0.000 0.593 262 S HN 0.000 nan 8.310 nan 0.000 0.517