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 3oix_1_C DATA FIRST_RESID 2 DATA SEQUENCE VSTHTTIGSF DFDNCLMNAA GVYCMTREEL AAIDHSEAGS FVTXTGTLEE DATA SEQUENCE RAGNPQPRYA DTKLGSINSM GLPNLGINYY LDYVTELQKQ PDSKNHFLSL DATA SEQUENCE VGMSPEETHT ILXMVEASKY QGLVELNLSC PNVPGXPQIA YDFETTDQIL DATA SEQUENCE SEVFTYFTKP LGIKLPPYFD IVHFDQAAAI FNXYPLTFVN CINSIGNGLV DATA SEQUENCE IEDETVVIXP KNGFGGIGGD YVKPTALANV HAFYKRLNPS IQIIGTGGVX DATA SEQUENCE TGRDAFEHIL CGASMVQIGT ALHQEGPQIF KRITKELXAI MTEKGYETLE DATA SEQUENCE DFRGKLNAMA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.140 176.094 0.077 0.000 1.182 2 V CA 0.000 62.342 62.300 0.069 0.000 1.235 2 V CB 0.000 31.860 31.823 0.062 0.000 1.184 3 S N 2.526 118.282 115.700 0.092 0.000 2.473 3 S HA 0.672 5.142 4.470 -0.000 0.000 0.307 3 S C 0.714 175.418 174.600 0.173 0.000 1.094 3 S CA 0.308 58.565 58.200 0.095 0.000 1.070 3 S CB 1.835 65.026 63.200 -0.015 0.000 1.019 3 S HN 1.061 nan 8.310 nan 0.000 0.480 4 T N 1.081 115.769 114.554 0.223 0.000 3.214 4 T HA 0.323 4.673 4.350 -0.000 0.000 0.264 4 T C 0.533 175.377 174.700 0.240 0.000 1.012 4 T CA -0.262 61.969 62.100 0.219 0.000 0.901 4 T CB -0.615 68.365 68.868 0.186 0.000 1.070 4 T HN 0.737 nan 8.240 nan 0.000 0.561 5 H N 1.187 120.308 119.070 0.085 0.000 2.913 5 H HA 0.386 4.942 4.556 -0.000 0.000 0.365 5 H C 0.251 175.633 175.328 0.090 0.000 1.155 5 H CA 0.538 56.637 56.048 0.086 0.000 1.417 5 H CB 0.843 30.643 29.762 0.064 0.000 1.386 5 H HN 0.276 nan 8.280 nan 0.000 0.614 6 T N 0.073 114.755 114.554 0.212 0.000 2.718 6 T HA 0.292 4.642 4.350 -0.000 0.000 0.306 6 T C -1.317 173.544 174.700 0.268 0.000 1.485 6 T CA -0.551 61.658 62.100 0.181 0.000 0.997 6 T CB 1.515 70.451 68.868 0.112 0.000 1.504 6 T HN 0.811 nan 8.240 nan 0.000 0.497 7 T N 0.556 115.256 114.554 0.243 0.000 2.909 7 T HA 0.789 5.139 4.350 -0.000 0.000 0.299 7 T C -1.398 173.495 174.700 0.321 0.000 1.073 7 T CA -0.824 61.453 62.100 0.294 0.000 0.999 7 T CB 1.354 70.307 68.868 0.142 0.000 1.098 7 T HN 0.492 nan 8.240 nan 0.000 0.477 8 I N 2.187 123.035 120.570 0.464 0.000 2.478 8 I HA 0.569 4.739 4.170 -0.000 0.000 0.287 8 I C 1.360 177.702 176.117 0.375 0.000 1.042 8 I CA 0.235 61.754 61.300 0.366 0.000 1.067 8 I CB 0.706 38.921 38.000 0.359 0.000 1.233 8 I HN 1.256 nan 8.210 nan 0.000 0.431 9 G N 5.748 114.718 108.800 0.282 0.000 2.651 9 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.315 9 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.315 9 G C 0.647 175.608 174.900 0.102 0.000 1.258 9 G CA 0.807 46.043 45.100 0.227 0.000 1.002 9 G HN 0.854 nan 8.290 nan 0.000 0.551 10 S N -0.080 115.585 115.700 -0.057 0.000 2.597 10 S HA 0.582 5.052 4.470 -0.000 0.000 0.224 10 S C 0.242 174.549 174.600 -0.488 0.000 0.955 10 S CA -0.024 57.995 58.200 -0.302 0.000 0.933 10 S CB -0.066 62.880 63.200 -0.424 0.000 0.788 10 S HN 0.527 nan 8.310 nan 0.000 0.488 11 F N 1.986 121.852 119.950 -0.140 0.000 2.443 11 F HA 0.516 5.043 4.527 -0.000 0.000 0.335 11 F C 0.566 176.087 175.800 -0.465 0.000 1.104 11 F CA -1.096 56.697 58.000 -0.343 0.000 1.013 11 F CB 1.003 39.745 39.000 -0.431 0.000 1.136 11 F HN 0.060 nan 8.300 nan 0.000 0.470 12 D N 2.143 122.282 120.400 -0.436 0.000 2.217 12 D HA 0.460 5.100 4.640 -0.000 0.000 0.248 12 D C -1.094 174.702 176.300 -0.840 0.000 1.008 12 D CA -0.053 53.703 54.000 -0.407 0.000 0.914 12 D CB 2.003 42.683 40.800 -0.200 0.000 1.182 12 D HN 0.203 nan 8.370 nan 0.000 0.451 13 F N 0.222 120.119 119.950 -0.088 0.000 2.569 13 F HA 0.156 4.682 4.527 -0.000 0.000 0.312 13 F C 1.090 176.684 175.800 -0.343 0.000 1.109 13 F CA -0.863 57.037 58.000 -0.168 0.000 0.919 13 F CB 1.616 40.553 39.000 -0.107 0.000 1.211 13 F HN 0.060 nan 8.300 nan 0.000 0.446 14 D N 0.430 120.659 120.400 -0.285 0.000 2.310 14 D HA -0.072 4.568 4.640 -0.000 0.000 0.212 14 D C 0.280 176.352 176.300 -0.381 0.000 0.965 14 D CA 1.402 54.990 54.000 -0.685 0.000 0.879 14 D CB 0.120 40.735 40.800 -0.309 0.000 0.921 14 D HN 0.332 nan 8.370 nan 0.000 0.510 15 N N -1.184 117.450 118.700 -0.111 0.000 2.610 15 N HA 0.112 4.852 4.740 -0.000 0.000 0.264 15 N C -0.660 174.845 175.510 -0.008 0.000 1.348 15 N CA -0.747 52.295 53.050 -0.012 0.000 0.819 15 N CB 1.504 39.982 38.487 -0.016 0.000 1.521 15 N HN -0.044 nan 8.380 nan 0.000 0.497 16 C N 0.508 119.812 119.300 0.007 0.000 2.863 16 C HA 0.640 5.100 4.460 -0.000 0.000 0.284 16 C C -0.351 174.607 174.990 -0.054 0.000 1.426 16 C CA -0.730 58.265 59.018 -0.039 0.000 1.782 16 C CB -1.901 25.846 27.740 0.011 0.000 2.554 16 C HN 0.359 nan 8.230 nan 0.000 0.566 17 L N 2.166 123.366 121.223 -0.038 0.000 2.362 17 L HA 0.884 5.224 4.340 -0.000 0.000 0.271 17 L C -0.221 176.590 176.870 -0.098 0.000 1.002 17 L CA -0.620 54.236 54.840 0.026 0.000 0.818 17 L CB 1.902 44.090 42.059 0.214 0.000 1.298 17 L HN 0.511 nan 8.230 nan 0.000 0.420 18 M N 0.613 120.215 119.600 0.004 0.000 2.949 18 M HA 0.446 4.926 4.480 -0.000 0.000 0.270 18 M C -1.494 174.937 176.300 0.218 0.000 1.221 18 M CA -1.020 54.204 55.300 -0.126 0.000 0.818 18 M CB 1.728 34.195 32.600 -0.222 0.000 1.635 18 M HN 0.489 nan 8.290 nan 0.000 0.492 19 N N 1.142 119.985 118.700 0.237 0.000 2.482 19 N HA 0.490 5.230 4.740 -0.000 0.000 0.260 19 N C -0.874 174.692 175.510 0.093 0.000 1.236 19 N CA -0.083 53.132 53.050 0.275 0.000 0.938 19 N CB 1.062 39.721 38.487 0.286 0.000 1.128 19 N HN 0.867 nan 8.380 nan 0.000 0.448 20 A N 0.562 123.427 122.820 0.075 0.000 2.327 20 A HA 0.596 4.915 4.320 -0.000 0.000 0.283 20 A C 0.467 178.074 177.584 0.038 0.000 1.127 20 A CA -0.513 51.535 52.037 0.019 0.000 0.810 20 A CB 0.016 19.029 19.000 0.021 0.000 1.066 20 A HN 0.991 nan 8.150 nan 0.000 0.492 21 A N 0.889 123.713 122.820 0.008 0.000 2.565 21 A HA 0.445 4.765 4.320 -0.000 0.000 0.237 21 A C 1.622 179.216 177.584 0.017 0.000 1.053 21 A CA 1.065 53.108 52.037 0.010 0.000 0.755 21 A CB -0.685 18.314 19.000 -0.002 0.000 0.980 21 A HN 2.756 nan 8.150 nan 0.000 0.506 22 G N 0.631 109.434 108.800 0.005 0.000 2.234 22 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.235 22 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.235 22 G C 0.162 175.093 174.900 0.053 0.000 0.997 22 G CA 0.133 45.241 45.100 0.013 0.000 0.623 22 G HN 1.594 nan 8.290 nan 0.000 0.514 23 V N 0.400 120.368 119.914 0.090 0.000 2.417 23 V HA 0.610 4.730 4.120 -0.000 0.000 0.291 23 V C 0.599 176.811 176.094 0.197 0.000 1.024 23 V CA -0.001 62.391 62.300 0.154 0.000 0.861 23 V CB 1.074 33.008 31.823 0.184 0.000 0.985 23 V HN 0.748 nan 8.190 nan 0.000 0.436 24 Y N 3.962 124.263 120.300 0.002 0.000 3.305 24 Y HA -0.311 4.239 4.550 -0.000 0.000 0.212 24 Y C 0.987 176.875 175.900 -0.021 0.000 1.248 24 Y CA 1.033 59.123 58.100 -0.018 0.000 1.359 24 Y CB -0.735 37.733 38.460 0.014 0.000 1.407 24 Y HN 0.897 nan 8.280 nan 0.000 0.572 25 C N -2.786 116.501 119.300 -0.022 0.000 3.774 25 C HA 0.315 4.775 4.460 -0.000 0.000 0.290 25 C C 1.705 176.679 174.990 -0.027 0.000 2.291 25 C CA -0.137 58.852 59.018 -0.047 0.000 1.609 25 C CB -1.013 26.707 27.740 -0.032 0.000 3.321 25 C HN 0.591 nan 8.230 nan 0.000 0.449 26 M N 3.898 123.471 119.600 -0.045 0.000 2.080 26 M HA 0.051 4.531 4.480 -0.000 0.000 0.260 26 M C 1.133 177.517 176.300 0.141 0.000 1.068 26 M CA 2.658 57.975 55.300 0.028 0.000 1.109 26 M CB -0.331 32.229 32.600 -0.065 0.000 1.342 26 M HN 0.715 nan 8.290 nan 0.000 0.405 27 T N -3.217 111.354 114.554 0.030 0.000 2.930 27 T HA 0.468 4.818 4.350 -0.000 0.000 0.290 27 T C 0.802 175.472 174.700 -0.049 0.000 1.052 27 T CA -0.862 61.270 62.100 0.052 0.000 1.017 27 T CB 1.429 70.263 68.868 -0.056 0.000 1.137 27 T HN 0.302 nan 8.240 nan 0.000 0.511 28 R N 0.231 120.626 120.500 -0.175 0.000 2.117 28 R HA -0.126 4.214 4.340 -0.000 0.000 0.243 28 R C 2.038 178.144 176.300 -0.324 0.000 1.143 28 R CA 1.904 57.621 56.100 -0.639 0.000 0.968 28 R CB -0.333 29.460 30.300 -0.845 0.000 0.863 28 R HN 0.700 nan 8.270 nan 0.000 0.444 29 E N 0.521 120.622 120.200 -0.165 0.000 2.051 29 E HA -0.165 4.184 4.350 -0.000 0.000 0.192 29 E C 1.811 178.393 176.600 -0.031 0.000 0.991 29 E CA 1.288 57.644 56.400 -0.073 0.000 0.799 29 E CB -0.055 29.606 29.700 -0.065 0.000 0.748 29 E HN 0.378 nan 8.360 nan 0.000 0.449 30 E N 0.324 120.464 120.200 -0.101 0.000 2.051 30 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 30 E C 2.159 178.795 176.600 0.059 0.000 0.991 30 E CA 0.853 57.197 56.400 -0.095 0.000 0.799 30 E CB -0.189 29.273 29.700 -0.396 0.000 0.748 30 E HN 0.199 nan 8.360 nan 0.000 0.449 31 L N 0.642 121.793 121.223 -0.120 0.000 2.042 31 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 31 L C 2.637 179.481 176.870 -0.043 0.000 1.076 31 L CA 1.100 55.724 54.840 -0.360 0.000 0.749 31 L CB -0.576 41.066 42.059 -0.694 0.000 0.893 31 L HN 0.159 nan 8.230 nan 0.000 0.432 32 A N 0.062 122.960 122.820 0.130 0.000 1.902 32 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 32 A C 2.549 180.377 177.584 0.406 0.000 1.181 32 A CA 1.758 53.991 52.037 0.327 0.000 0.623 32 A CB -0.703 18.490 19.000 0.322 0.000 0.818 32 A HN 0.414 nan 8.150 nan 0.000 0.443 33 A N -0.007 122.997 122.820 0.306 0.000 1.933 33 A HA -0.082 4.237 4.320 -0.000 0.000 0.218 33 A C 1.993 179.743 177.584 0.278 0.000 1.175 33 A CA 1.647 53.869 52.037 0.309 0.000 0.628 33 A CB -0.486 18.724 19.000 0.351 0.000 0.814 33 A HN 0.418 nan 8.150 nan 0.000 0.444 34 I N 0.287 121.020 120.570 0.271 0.000 2.179 34 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 34 I C 1.961 178.193 176.117 0.193 0.000 1.088 34 I CA 1.741 63.174 61.300 0.222 0.000 1.357 34 I CB -1.551 36.609 38.000 0.267 0.000 1.051 34 I HN 0.256 nan 8.210 nan 0.000 0.409 35 D N -0.155 120.413 120.400 0.280 0.000 2.218 35 D HA -0.172 4.468 4.640 -0.000 0.000 0.204 35 D C 1.993 178.256 176.300 -0.061 0.000 0.976 35 D CA 1.098 55.196 54.000 0.165 0.000 0.853 35 D CB -0.032 40.880 40.800 0.188 0.000 0.939 35 D HN 0.411 nan 8.370 nan 0.000 0.481 36 H N -1.053 118.106 119.070 0.149 0.000 2.551 36 H HA 0.188 4.744 4.556 -0.000 0.000 0.271 36 H C 1.024 176.405 175.328 0.088 0.000 0.984 36 H CA 0.092 56.205 56.048 0.108 0.000 1.164 36 H CB 0.391 30.216 29.762 0.106 0.000 1.437 36 H HN 0.090 nan 8.280 nan 0.000 0.550 37 S N 0.178 115.976 115.700 0.164 0.000 2.671 37 S HA 0.100 4.570 4.470 -0.000 0.000 0.272 37 S C 1.104 175.745 174.600 0.068 0.000 1.174 37 S CA -0.670 57.613 58.200 0.138 0.000 1.004 37 S CB 1.498 64.817 63.200 0.198 0.000 1.077 37 S HN 0.239 nan 8.310 nan 0.000 0.553 38 E N 0.307 120.566 120.200 0.098 0.000 2.511 38 E HA 0.172 4.522 4.350 -0.000 0.000 0.196 38 E C 0.747 177.303 176.600 -0.073 0.000 1.066 38 E CA 0.173 56.606 56.400 0.056 0.000 0.871 38 E CB -0.175 29.596 29.700 0.118 0.000 0.863 38 E HN 0.696 nan 8.360 nan 0.000 0.520 39 A N 0.686 123.290 122.820 -0.360 0.000 2.561 39 A HA 0.153 4.473 4.320 -0.000 0.000 0.234 39 A C 1.395 178.788 177.584 -0.318 0.000 1.055 39 A CA 0.651 52.231 52.037 -0.763 0.000 0.756 39 A CB 0.346 18.445 19.000 -1.501 0.000 0.986 39 A HN 0.297 nan 8.150 nan 0.000 0.505 40 G N -0.104 108.550 108.800 -0.243 0.000 2.813 40 G HA2 0.373 4.333 3.960 -0.000 0.000 0.209 40 G HA3 0.373 4.333 3.960 -0.000 0.000 0.209 40 G C 0.514 175.410 174.900 -0.006 0.000 1.150 40 G CA 1.062 46.108 45.100 -0.091 0.000 0.785 40 G HN 1.231 nan 8.290 nan 0.000 0.535 41 S N -1.495 114.156 115.700 -0.082 0.000 2.656 41 S HA 0.616 5.086 4.470 -0.000 0.000 0.265 41 S C -1.999 172.657 174.600 0.093 0.000 1.132 41 S CA -0.793 57.422 58.200 0.025 0.000 0.819 41 S CB 0.442 63.678 63.200 0.060 0.000 1.119 41 S HN 0.713 nan 8.310 nan 0.000 0.476 42 F N 0.247 120.380 119.950 0.306 0.000 2.629 42 F HA 0.906 5.433 4.527 -0.000 0.000 0.316 42 F C -0.919 175.013 175.800 0.220 0.000 1.081 42 F CA -1.223 56.875 58.000 0.163 0.000 0.954 42 F CB 0.976 40.045 39.000 0.115 0.000 1.337 42 F HN 0.477 nan 8.300 nan 0.000 0.474 43 V N 1.999 122.209 119.914 0.494 0.000 2.555 43 V HA 0.666 4.785 4.120 -0.000 0.000 0.302 43 V C 0.058 176.335 176.094 0.305 0.000 1.038 43 V CA 0.132 62.670 62.300 0.397 0.000 0.887 43 V CB 1.689 33.588 31.823 0.127 0.000 0.991 43 V HN 1.320 nan 8.190 nan 0.000 0.434 47 G N 2.283 111.024 108.800 -0.099 0.000 2.348 47 G HA2 0.649 4.609 3.960 -0.000 0.000 0.312 47 G HA3 0.649 4.609 3.960 -0.000 0.000 0.312 47 G C 0.204 175.132 174.900 0.048 0.000 1.126 47 G CA -0.462 44.661 45.100 0.039 0.000 0.865 47 G HN 0.803 nan 8.290 nan 0.000 0.474 48 T N 0.242 114.833 114.554 0.062 0.000 2.937 48 T HA 0.354 4.704 4.350 -0.000 0.000 0.283 48 T C 1.445 176.175 174.700 0.049 0.000 1.012 48 T CA -0.732 61.389 62.100 0.035 0.000 0.997 48 T CB 1.356 70.234 68.868 0.016 0.000 1.136 48 T HN 0.235 nan 8.240 nan 0.000 0.551 49 L N 0.259 121.500 121.223 0.030 0.000 2.043 49 L HA 0.109 4.448 4.340 -0.000 0.000 0.212 49 L C 0.745 177.635 176.870 0.033 0.000 1.075 49 L CA 1.874 56.733 54.840 0.032 0.000 0.752 49 L CB -0.773 41.297 42.059 0.019 0.000 0.891 49 L HN 0.822 nan 8.230 nan 0.000 0.432 50 E N -0.984 119.230 120.200 0.023 0.000 2.299 50 E HA 0.273 4.622 4.350 -0.000 0.000 0.265 50 E C -0.675 175.933 176.600 0.013 0.000 0.911 50 E CA -0.751 55.658 56.400 0.015 0.000 0.789 50 E CB 1.226 30.929 29.700 0.005 0.000 1.246 50 E HN 0.295 nan 8.360 nan 0.000 0.427 51 E N 2.076 122.274 120.200 -0.002 0.000 2.408 51 E HA 0.209 4.559 4.350 -0.000 0.000 0.259 51 E C -0.598 175.993 176.600 -0.015 0.000 1.110 51 E CA -0.060 56.331 56.400 -0.014 0.000 0.929 51 E CB 0.953 30.620 29.700 -0.055 0.000 0.971 51 E HN 0.289 nan 8.360 nan 0.000 0.438 52 R N 0.912 121.403 120.500 -0.015 0.000 2.673 52 R HA 0.429 4.769 4.340 -0.000 0.000 0.281 52 R C -0.065 176.223 176.300 -0.021 0.000 0.991 52 R CA -0.207 55.884 56.100 -0.014 0.000 0.896 52 R CB 1.878 32.175 30.300 -0.006 0.000 1.201 52 R HN 0.707 nan 8.270 nan 0.000 0.457 53 A N 1.606 124.414 122.820 -0.021 0.000 2.030 53 A HA 0.369 4.689 4.320 -0.000 0.000 0.215 53 A C 0.964 178.539 177.584 -0.016 0.000 1.164 53 A CA 1.073 53.097 52.037 -0.023 0.000 0.697 53 A CB -0.324 18.663 19.000 -0.021 0.000 0.827 53 A HN 1.012 nan 8.150 nan 0.000 0.457 54 G N -0.495 108.299 108.800 -0.010 0.000 2.681 54 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 54 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 54 G C -0.610 174.290 174.900 -0.001 0.000 1.353 54 G CA -0.220 44.877 45.100 -0.004 0.000 0.872 54 G HN 0.519 nan 8.290 nan 0.000 0.557 55 N N 1.885 120.588 118.700 0.005 0.000 2.445 55 N HA 0.565 5.305 4.740 -0.000 0.000 0.264 55 N C -1.956 173.561 175.510 0.011 0.000 1.227 55 N CA -0.808 52.247 53.050 0.008 0.000 0.963 55 N CB 0.322 38.818 38.487 0.014 0.000 1.188 55 N HN 0.521 nan 8.380 nan 0.000 0.491 56 P HA 0.027 nan 4.420 nan 0.000 0.269 56 P C -0.512 176.799 177.300 0.018 0.000 1.215 56 P CA -0.016 63.091 63.100 0.011 0.000 0.780 56 P CB 0.711 32.417 31.700 0.010 0.000 0.898 57 Q N 1.715 121.526 119.800 0.018 0.000 2.221 57 Q HA 0.387 4.727 4.340 -0.000 0.000 0.242 57 Q C -1.727 174.288 176.000 0.025 0.000 0.940 57 Q CA -1.469 54.350 55.803 0.027 0.000 0.896 57 Q CB -0.148 28.604 28.738 0.024 0.000 1.226 57 Q HN 0.455 nan 8.270 nan 0.000 0.463 58 P HA 0.259 nan 4.420 nan 0.000 0.279 58 P C -0.573 176.759 177.300 0.054 0.000 1.239 58 P CA -0.275 62.856 63.100 0.051 0.000 0.789 58 P CB 0.780 32.513 31.700 0.055 0.000 0.933 59 R N 0.479 121.028 120.500 0.082 0.000 2.508 59 R HA 0.328 4.668 4.340 -0.000 0.000 0.300 59 R C -0.401 175.972 176.300 0.123 0.000 0.970 59 R CA -0.452 55.694 56.100 0.077 0.000 1.102 59 R CB -0.005 30.336 30.300 0.069 0.000 1.246 59 R HN 0.415 nan 8.270 nan 0.000 0.539 60 Y N 0.685 120.975 120.300 -0.016 0.000 2.479 60 Y HA 0.665 5.214 4.550 -0.000 0.000 0.338 60 Y C -1.842 174.039 175.900 -0.032 0.000 1.055 60 Y CA -1.220 56.853 58.100 -0.046 0.000 1.023 60 Y CB 2.118 40.538 38.460 -0.066 0.000 1.287 60 Y HN 0.100 nan 8.280 nan 0.000 0.447 61 A N 4.747 127.252 122.820 -0.524 0.000 2.486 61 A HA 0.608 4.928 4.320 -0.000 0.000 0.300 61 A C -1.602 175.707 177.584 -0.459 0.000 1.048 61 A CA -0.817 51.053 52.037 -0.278 0.000 0.696 61 A CB 1.418 20.336 19.000 -0.137 0.000 1.278 61 A HN 0.702 nan 8.150 nan 0.000 0.405 62 D N 0.456 120.777 120.400 -0.132 0.000 2.388 62 D HA 0.729 5.369 4.640 -0.000 0.000 0.254 62 D C -0.163 176.125 176.300 -0.021 0.000 1.111 62 D CA 0.433 54.399 54.000 -0.056 0.000 0.993 62 D CB 1.840 42.706 40.800 0.110 0.000 1.118 62 D HN 0.446 nan 8.370 nan 0.000 0.502 63 T N 0.070 114.634 114.554 0.016 0.000 2.841 63 T HA 0.145 4.495 4.350 -0.000 0.000 0.296 63 T C 0.992 175.704 174.700 0.020 0.000 1.166 63 T CA -0.696 61.429 62.100 0.041 0.000 1.007 63 T CB 1.887 70.833 68.868 0.130 0.000 1.253 63 T HN 0.115 nan 8.240 nan 0.000 0.511 64 K N 0.869 121.272 120.400 0.005 0.000 2.211 64 K HA 0.049 4.369 4.320 -0.000 0.000 0.204 64 K C 1.548 178.099 176.600 -0.083 0.000 1.047 64 K CA 1.212 57.483 56.287 -0.027 0.000 0.935 64 K CB -0.087 32.397 32.500 -0.026 0.000 0.728 64 K HN 0.438 nan 8.250 nan 0.000 0.452 65 L N -1.279 119.850 121.223 -0.156 0.000 2.515 65 L HA 0.151 4.491 4.340 -0.000 0.000 0.223 65 L C 1.311 177.951 176.870 -0.384 0.000 1.079 65 L CA 0.270 54.868 54.840 -0.402 0.000 0.857 65 L CB 0.497 42.051 42.059 -0.843 0.000 1.050 65 L HN 0.252 nan 8.230 nan 0.000 0.476 66 G N -0.548 108.199 108.800 -0.088 0.000 2.565 66 G HA2 0.310 4.270 3.960 -0.000 0.000 0.142 66 G HA3 0.310 4.270 3.960 -0.000 0.000 0.142 66 G C -1.407 173.566 174.900 0.122 0.000 1.181 66 G CA 0.433 45.589 45.100 0.094 0.000 1.066 66 G HN 0.068 nan 8.290 nan 0.000 0.530 67 S N -1.281 114.477 115.700 0.096 0.000 2.618 67 S HA 0.808 5.277 4.470 -0.000 0.000 0.277 67 S C -1.261 173.215 174.600 -0.206 0.000 1.138 67 S CA -0.583 57.515 58.200 -0.170 0.000 0.844 67 S CB 2.072 65.095 63.200 -0.295 0.000 1.127 67 S HN 1.500 nan 8.310 nan 0.000 0.474 68 I N 2.100 122.446 120.570 -0.374 0.000 2.619 68 I HA 0.572 4.742 4.170 -0.000 0.000 0.292 68 I C -1.786 174.143 176.117 -0.313 0.000 1.100 68 I CA -0.569 60.567 61.300 -0.273 0.000 1.043 68 I CB 1.716 39.578 38.000 -0.229 0.000 1.239 68 I HN 1.039 nan 8.210 nan 0.000 0.420 69 N N 4.199 122.805 118.700 -0.157 0.000 2.396 69 N HA 0.286 5.026 4.740 -0.000 0.000 0.275 69 N C -1.999 173.507 175.510 -0.007 0.000 1.218 69 N CA -0.556 52.456 53.050 -0.062 0.000 0.812 69 N CB 2.274 40.792 38.487 0.052 0.000 1.592 69 N HN 0.394 nan 8.380 nan 0.000 0.480 70 S N 1.948 117.662 115.700 0.023 0.000 2.293 70 S HA 0.236 4.706 4.470 -0.000 0.000 0.154 70 S C 0.867 175.487 174.600 0.034 0.000 1.602 70 S CA -0.626 57.589 58.200 0.026 0.000 1.260 70 S CB 0.025 63.242 63.200 0.028 0.000 1.270 70 S HN 0.539 nan 8.310 nan 0.000 0.416 71 M N 1.684 121.307 119.600 0.038 0.000 2.156 71 M HA 0.175 4.654 4.480 -0.000 0.000 0.264 71 M C 1.841 178.152 176.300 0.018 0.000 1.067 71 M CA 1.669 56.991 55.300 0.037 0.000 1.131 71 M CB -1.492 31.131 32.600 0.038 0.000 1.368 71 M HN 0.951 nan 8.290 nan 0.000 0.416 72 G N 0.914 109.719 108.800 0.009 0.000 2.149 72 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.235 72 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.235 72 G C 0.346 175.243 174.900 -0.005 0.000 1.018 72 G CA 0.150 45.251 45.100 0.000 0.000 0.728 72 G HN 0.516 nan 8.290 nan 0.000 0.508 73 L N -1.806 119.413 121.223 -0.006 0.000 3.597 73 L HA -0.123 4.217 4.340 -0.000 0.000 0.440 73 L C -1.432 175.433 176.870 -0.008 0.000 1.277 73 L CA 0.472 55.305 54.840 -0.012 0.000 0.852 73 L CB -1.237 40.812 42.059 -0.017 0.000 1.708 73 L HN 0.409 nan 8.230 nan 0.000 0.885 74 P HA 0.172 nan 4.420 nan 0.000 0.276 74 P C -0.511 176.788 177.300 -0.001 0.000 1.230 74 P CA 0.301 63.396 63.100 -0.008 0.000 0.776 74 P CB 1.145 32.838 31.700 -0.011 0.000 0.888 75 N N 2.216 120.925 118.700 0.014 0.000 3.322 75 N HA 0.069 4.809 4.740 -0.000 0.000 0.233 75 N C -0.423 175.115 175.510 0.047 0.000 1.399 75 N CA -0.704 52.397 53.050 0.084 0.000 0.894 75 N CB 0.451 39.011 38.487 0.122 0.000 1.440 75 N HN 0.106 nan 8.380 nan 0.000 0.503 76 L N 0.357 121.590 121.223 0.017 0.000 2.627 76 L HA 0.305 4.645 4.340 -0.000 0.000 0.232 76 L C 1.046 177.810 176.870 -0.178 0.000 1.150 76 L CA 0.653 55.295 54.840 -0.329 0.000 0.917 76 L CB -1.069 40.337 42.059 -1.088 0.000 1.104 76 L HN 0.980 nan 8.230 nan 0.000 0.445 77 G N 0.096 108.942 108.800 0.076 0.000 2.719 77 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.686 77 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.686 77 G C 0.111 175.137 174.900 0.209 0.000 1.201 77 G CA -0.318 44.844 45.100 0.104 0.000 0.768 77 G HN -0.032 nan 8.290 nan 0.000 0.629 78 I N 1.412 122.099 120.570 0.194 0.000 2.208 78 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 78 I C 2.225 178.452 176.117 0.184 0.000 1.097 78 I CA 2.549 63.987 61.300 0.230 0.000 1.363 78 I CB -0.630 37.452 38.000 0.136 0.000 1.051 78 I HN 0.670 nan 8.210 nan 0.000 0.413 79 N N -0.999 117.768 118.700 0.111 0.000 2.137 79 N HA -0.301 4.439 4.740 -0.000 0.000 0.190 79 N C 1.878 177.418 175.510 0.050 0.000 1.017 79 N CA 1.800 54.893 53.050 0.073 0.000 0.859 79 N CB -0.484 38.034 38.487 0.053 0.000 1.002 79 N HN 0.535 nan 8.380 nan 0.000 0.428 80 Y N 0.263 120.475 120.300 -0.147 0.000 2.097 80 Y HA -0.310 4.240 4.550 -0.000 0.000 0.282 80 Y C 1.522 177.241 175.900 -0.302 0.000 1.152 80 Y CA 1.651 59.567 58.100 -0.306 0.000 1.136 80 Y CB -0.343 37.787 38.460 -0.551 0.000 0.975 80 Y HN 0.120 nan 8.280 nan 0.000 0.498 81 Y N -1.059 119.348 120.300 0.178 0.000 2.263 81 Y HA -0.153 4.397 4.550 -0.000 0.000 0.292 81 Y C 2.231 178.136 175.900 0.007 0.000 1.130 81 Y CA 0.990 59.151 58.100 0.102 0.000 1.179 81 Y CB -0.982 37.560 38.460 0.138 0.000 0.998 81 Y HN 0.231 nan 8.280 nan 0.000 0.532 82 L N 0.619 121.907 121.223 0.109 0.000 1.989 82 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 82 L C 1.678 178.529 176.870 -0.031 0.000 1.071 82 L CA 2.002 56.829 54.840 -0.021 0.000 0.749 82 L CB -0.907 41.170 42.059 0.030 0.000 0.890 82 L HN 0.093 nan 8.230 nan 0.000 0.431 83 D N -1.541 118.857 120.400 -0.004 0.000 2.123 83 D HA -0.257 4.383 4.640 -0.000 0.000 0.196 83 D C 2.052 178.363 176.300 0.020 0.000 0.992 83 D CA 1.598 55.598 54.000 -0.001 0.000 0.833 83 D CB -0.381 40.404 40.800 -0.025 0.000 0.954 83 D HN 0.472 nan 8.370 nan 0.000 0.455 84 Y N 1.724 121.929 120.300 -0.158 0.000 2.145 84 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 84 Y C 2.233 178.126 175.900 -0.013 0.000 1.145 84 Y CA 1.292 59.311 58.100 -0.135 0.000 1.148 84 Y CB -0.446 37.871 38.460 -0.238 0.000 0.981 84 Y HN -0.057 nan 8.280 nan 0.000 0.507 85 V N -3.665 116.180 119.914 -0.114 0.000 2.719 85 V HA -0.117 4.003 4.120 -0.000 0.000 0.252 85 V C 1.998 178.104 176.094 0.021 0.000 1.065 85 V CA 2.053 64.275 62.300 -0.130 0.000 1.086 85 V CB -1.363 30.362 31.823 -0.164 0.000 0.700 85 V HN 0.352 nan 8.190 nan 0.000 0.467 86 T N 1.112 115.684 114.554 0.029 0.000 2.746 86 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 86 T C 1.816 176.562 174.700 0.076 0.000 1.039 86 T CA 2.224 64.416 62.100 0.155 0.000 1.142 86 T CB -0.291 68.648 68.868 0.118 0.000 0.866 86 T HN 0.850 nan 8.240 nan 0.000 0.444 87 E N 0.818 121.027 120.200 0.014 0.000 2.150 87 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 87 E C 2.085 178.670 176.600 -0.024 0.000 0.985 87 E CA 0.719 57.121 56.400 0.004 0.000 0.814 87 E CB -0.265 29.447 29.700 0.021 0.000 0.752 87 E HN 0.453 nan 8.360 nan 0.000 0.466 88 L N 0.639 121.805 121.223 -0.095 0.000 2.275 88 L HA -0.140 4.200 4.340 -0.000 0.000 0.215 88 L C 2.680 179.551 176.870 0.001 0.000 1.119 88 L CA 0.862 55.661 54.840 -0.070 0.000 0.790 88 L CB -0.368 41.614 42.059 -0.128 0.000 0.919 88 L HN 0.235 nan 8.230 nan 0.000 0.443 89 Q N 0.362 120.180 119.800 0.030 0.000 2.096 89 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 89 Q C 2.143 178.144 176.000 0.002 0.000 0.982 89 Q CA 1.596 57.412 55.803 0.022 0.000 0.850 89 Q CB -0.037 28.729 28.738 0.048 0.000 0.901 89 Q HN 0.490 nan 8.270 nan 0.000 0.422 90 K N 0.480 120.886 120.400 0.010 0.000 2.147 90 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 90 K C 0.679 177.280 176.600 0.002 0.000 1.049 90 K CA 0.622 56.913 56.287 0.006 0.000 0.936 90 K CB -0.001 32.507 32.500 0.013 0.000 0.722 90 K HN 0.289 nan 8.250 nan 0.000 0.446 91 Q N 1.485 121.287 119.800 0.004 0.000 2.421 91 Q HA 0.074 4.414 4.340 -0.000 0.000 0.255 91 Q C -2.282 173.714 176.000 -0.007 0.000 1.013 91 Q CA -1.601 54.206 55.803 0.006 0.000 0.895 91 Q CB 0.325 29.074 28.738 0.018 0.000 1.271 91 Q HN 0.069 nan 8.270 nan 0.000 0.460 92 P HA 0.071 nan 4.420 nan 0.000 0.284 92 P C -0.881 176.411 177.300 -0.014 0.000 1.258 92 P CA -0.170 62.923 63.100 -0.011 0.000 0.824 92 P CB 0.799 32.498 31.700 -0.002 0.000 1.038 93 D N -1.686 118.697 120.400 -0.028 0.000 3.012 93 D HA -0.140 4.500 4.640 -0.000 0.000 0.222 93 D C -0.095 176.174 176.300 -0.051 0.000 1.167 93 D CA 1.186 55.166 54.000 -0.033 0.000 0.854 93 D CB -2.225 38.570 40.800 -0.009 0.000 1.107 93 D HN 0.556 nan 8.370 nan 0.000 0.421 94 S N -0.264 115.400 115.700 -0.061 0.000 2.510 94 S HA 0.321 4.791 4.470 -0.000 0.000 0.279 94 S C 0.442 174.936 174.600 -0.178 0.000 1.284 94 S CA -0.527 57.623 58.200 -0.083 0.000 1.059 94 S CB 1.789 64.953 63.200 -0.060 0.000 0.901 94 S HN 0.104 nan 8.310 nan 0.000 0.491 95 K N 2.926 123.179 120.400 -0.246 0.000 2.258 95 K HA 0.153 4.473 4.320 -0.000 0.000 0.264 95 K C 0.033 176.174 176.600 -0.766 0.000 1.007 95 K CA -0.268 55.775 56.287 -0.407 0.000 0.941 95 K CB 0.300 32.615 32.500 -0.309 0.000 0.966 95 K HN 0.669 nan 8.250 nan 0.000 0.480 96 N N 0.815 119.144 118.700 -0.619 0.000 2.530 96 N HA 0.116 4.856 4.740 -0.000 0.000 0.273 96 N C -0.823 174.305 175.510 -0.636 0.000 1.173 96 N CA -0.034 52.644 53.050 -0.621 0.000 0.967 96 N CB 0.557 38.685 38.487 -0.600 0.000 1.109 96 N HN 0.426 nan 8.380 nan 0.000 0.453 97 H N -0.089 118.809 119.070 -0.288 0.000 2.864 97 H HA 0.509 5.065 4.556 -0.000 0.000 0.354 97 H C -1.176 174.016 175.328 -0.227 0.000 1.208 97 H CA -0.746 55.126 56.048 -0.294 0.000 1.191 97 H CB 1.265 30.659 29.762 -0.612 0.000 1.889 97 H HN 0.331 nan 8.280 nan 0.000 0.574 98 F N 1.155 121.169 119.950 0.106 0.000 2.467 98 F HA 0.272 4.799 4.527 -0.000 0.000 0.336 98 F C -0.768 175.138 175.800 0.176 0.000 1.123 98 F CA -0.788 57.291 58.000 0.132 0.000 0.964 98 F CB 1.392 40.425 39.000 0.054 0.000 1.136 98 F HN 0.178 nan 8.300 nan 0.000 0.447 99 L N 3.644 125.048 121.223 0.301 0.000 2.259 99 L HA 0.473 4.813 4.340 -0.000 0.000 0.288 99 L C 0.059 177.031 176.870 0.170 0.000 1.051 99 L CA 0.097 55.037 54.840 0.166 0.000 0.824 99 L CB 0.723 42.785 42.059 0.004 0.000 1.206 99 L HN 0.541 nan 8.230 nan 0.000 0.429 100 S N 5.816 121.581 115.700 0.109 0.000 2.513 100 S HA 0.795 5.265 4.470 -0.000 0.000 0.276 100 S C -0.578 174.021 174.600 -0.001 0.000 1.254 100 S CA -0.563 57.673 58.200 0.060 0.000 1.053 100 S CB 0.288 63.503 63.200 0.025 0.000 0.958 100 S HN 0.622 nan 8.310 nan 0.000 0.491 101 L N 2.997 124.216 121.223 -0.006 0.000 2.540 101 L HA 0.999 5.339 4.340 -0.000 0.000 0.256 101 L C -1.032 175.808 176.870 -0.050 0.000 1.001 101 L CA -1.009 53.818 54.840 -0.022 0.000 0.843 101 L CB 1.532 43.590 42.059 -0.002 0.000 1.436 101 L HN 0.465 nan 8.230 nan 0.000 0.410 102 V N -0.530 119.355 119.914 -0.049 0.000 3.177 102 V HA 0.851 4.971 4.120 -0.000 0.000 0.287 102 V C -0.204 175.857 176.094 -0.055 0.000 1.465 102 V CA 0.302 62.560 62.300 -0.069 0.000 1.020 102 V CB 2.291 34.071 31.823 -0.071 0.000 1.152 102 V HN 1.290 nan 8.190 nan 0.000 0.448 103 G N 3.677 112.434 108.800 -0.071 0.000 2.451 103 G HA2 0.497 4.457 3.960 -0.000 0.000 0.303 103 G HA3 0.497 4.457 3.960 -0.000 0.000 0.303 103 G C 0.511 175.383 174.900 -0.048 0.000 1.166 103 G CA -0.646 44.422 45.100 -0.053 0.000 0.884 103 G HN 0.648 nan 8.290 nan 0.000 0.514 104 M N 0.363 119.943 119.600 -0.033 0.000 2.557 104 M HA 0.076 4.556 4.480 -0.000 0.000 0.259 104 M C 1.025 177.307 176.300 -0.030 0.000 1.086 104 M CA 0.480 55.763 55.300 -0.029 0.000 1.096 104 M CB -1.180 31.408 32.600 -0.019 0.000 1.424 104 M HN 0.604 nan 8.290 nan 0.000 0.488 105 S N -2.257 113.423 115.700 -0.033 0.000 2.579 105 S HA 0.506 4.976 4.470 -0.000 0.000 0.272 105 S C -2.495 172.076 174.600 -0.048 0.000 1.141 105 S CA -1.184 56.998 58.200 -0.029 0.000 0.843 105 S CB 2.187 65.380 63.200 -0.012 0.000 1.122 105 S HN -0.213 nan 8.310 nan 0.000 0.468 106 P HA -0.131 nan 4.420 nan 0.000 0.216 106 P C 0.897 178.156 177.300 -0.069 0.000 1.153 106 P CA 1.616 64.662 63.100 -0.090 0.000 0.858 106 P CB -0.022 31.670 31.700 -0.014 0.000 0.789 107 E N -0.425 119.794 120.200 0.033 0.000 2.077 107 E HA -0.207 4.142 4.350 -0.000 0.000 0.193 107 E C 2.053 178.679 176.600 0.044 0.000 0.989 107 E CA 1.113 57.567 56.400 0.091 0.000 0.800 107 E CB -0.772 28.965 29.700 0.062 0.000 0.746 107 E HN 0.428 nan 8.360 nan 0.000 0.452 108 E N 0.177 120.376 120.200 -0.001 0.000 2.110 108 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 108 E C 1.588 178.167 176.600 -0.034 0.000 0.988 108 E CA 1.477 57.871 56.400 -0.010 0.000 0.804 108 E CB 0.047 29.738 29.700 -0.015 0.000 0.745 108 E HN 0.193 nan 8.360 nan 0.000 0.458 109 T N -0.381 114.114 114.554 -0.098 0.000 2.720 109 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 109 T C 1.344 175.960 174.700 -0.139 0.000 1.037 109 T CA 1.767 63.768 62.100 -0.166 0.000 1.144 109 T CB -0.410 68.291 68.868 -0.278 0.000 0.864 109 T HN 0.418 nan 8.240 nan 0.000 0.444 110 H N 0.197 119.270 119.070 0.004 0.000 2.389 110 H HA -0.011 4.544 4.556 -0.000 0.000 0.299 110 H C 2.622 177.924 175.328 -0.044 0.000 1.081 110 H CA 1.432 57.495 56.048 0.024 0.000 1.345 110 H CB -0.121 29.649 29.762 0.013 0.000 1.393 110 H HN 0.208 nan 8.280 nan 0.000 0.520 111 T N 0.718 115.316 114.554 0.074 0.000 2.708 111 T HA -0.143 4.206 4.350 -0.000 0.000 0.266 111 T C 2.079 176.799 174.700 0.034 0.000 1.037 111 T CA 1.342 63.457 62.100 0.025 0.000 1.146 111 T CB -0.199 68.681 68.868 0.019 0.000 0.865 111 T HN 0.251 nan 8.240 nan 0.000 0.435 112 I N 0.442 121.033 120.570 0.035 0.000 2.179 112 I HA -0.065 4.104 4.170 -0.000 0.000 0.242 112 I C 1.316 177.486 176.117 0.089 0.000 1.088 112 I CA 0.733 62.062 61.300 0.047 0.000 1.357 112 I CB -0.502 37.509 38.000 0.018 0.000 1.051 112 I HN 0.160 nan 8.210 nan 0.000 0.409 116 V N 1.310 121.366 119.914 0.237 0.000 2.343 116 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 116 V C 2.074 178.333 176.094 0.274 0.000 1.051 116 V CA 2.659 65.142 62.300 0.305 0.000 1.036 116 V CB -0.700 31.384 31.823 0.435 0.000 0.654 116 V HN 0.474 nan 8.190 nan 0.000 0.451 117 E N 1.161 121.542 120.200 0.301 0.000 2.085 117 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 117 E C 2.023 178.659 176.600 0.060 0.000 0.994 117 E CA 1.822 58.276 56.400 0.089 0.000 0.801 117 E CB -0.456 29.358 29.700 0.189 0.000 0.743 117 E HN 0.539 nan 8.360 nan 0.000 0.453 118 A N 0.275 123.149 122.820 0.090 0.000 2.119 118 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 118 A C 1.513 179.134 177.584 0.062 0.000 1.152 118 A CA 0.734 52.807 52.037 0.059 0.000 0.708 118 A CB -0.602 18.428 19.000 0.051 0.000 0.805 118 A HN 0.379 nan 8.150 nan 0.000 0.460 119 S N -0.956 114.798 115.700 0.091 0.000 2.640 119 S HA 0.316 4.786 4.470 -0.000 0.000 0.262 119 S C 0.615 175.270 174.600 0.092 0.000 1.232 119 S CA 0.062 58.321 58.200 0.100 0.000 0.988 119 S CB 0.558 63.843 63.200 0.141 0.000 1.034 119 S HN 0.067 nan 8.310 nan 0.000 0.569 120 K N -0.903 119.559 120.400 0.104 0.000 2.374 120 K HA 0.307 4.626 4.320 -0.000 0.000 0.196 120 K C -0.411 176.261 176.600 0.120 0.000 1.023 120 K CA -0.132 56.205 56.287 0.084 0.000 1.103 120 K CB -0.552 31.988 32.500 0.067 0.000 0.848 120 K HN 0.592 nan 8.250 nan 0.000 0.528 121 Y N 1.554 121.872 120.300 0.030 0.000 2.526 121 Y HA -0.044 4.506 4.550 -0.000 0.000 0.330 121 Y C 0.718 176.634 175.900 0.027 0.000 1.156 121 Y CA 0.641 58.761 58.100 0.034 0.000 1.419 121 Y CB 0.737 39.232 38.460 0.059 0.000 1.250 121 Y HN 0.076 nan 8.280 nan 0.000 0.540 122 Q N 4.177 123.637 119.800 -0.568 0.000 2.140 122 Q HA 0.249 4.589 4.340 -0.000 0.000 0.227 122 Q C 0.677 176.360 176.000 -0.529 0.000 0.798 122 Q CA 0.398 55.962 55.803 -0.398 0.000 0.987 122 Q CB 1.034 29.672 28.738 -0.166 0.000 1.161 122 Q HN 0.911 nan 8.270 nan 0.000 0.480 123 G N 0.551 108.548 108.800 -1.339 0.000 2.535 123 G HA2 0.461 4.421 3.960 -0.000 0.000 0.282 123 G HA3 0.461 4.421 3.960 -0.000 0.000 0.282 123 G C -0.201 174.301 174.900 -0.665 0.000 1.350 123 G CA -0.599 43.884 45.100 -1.028 0.000 1.039 123 G HN 0.111 nan 8.290 nan 0.000 0.509 124 L N -0.543 120.275 121.223 -0.675 0.000 2.426 124 L HA 0.353 4.693 4.340 -0.000 0.000 0.271 124 L C -0.084 176.854 176.870 0.113 0.000 1.169 124 L CA -0.293 54.332 54.840 -0.358 0.000 0.836 124 L CB 1.314 42.839 42.059 -0.891 0.000 1.112 124 L HN 0.034 nan 8.230 nan 0.000 0.465 125 V N 2.433 122.520 119.914 0.289 0.000 2.604 125 V HA 0.336 4.456 4.120 -0.000 0.000 0.305 125 V C -0.309 175.987 176.094 0.338 0.000 1.043 125 V CA -0.668 61.833 62.300 0.335 0.000 0.888 125 V CB 1.821 33.843 31.823 0.332 0.000 0.995 125 V HN 0.752 nan 8.190 nan 0.000 0.429 126 E N 3.631 124.020 120.200 0.315 0.000 2.145 126 E HA 0.441 4.791 4.350 -0.000 0.000 0.262 126 E C -1.366 175.265 176.600 0.051 0.000 0.883 126 E CA -0.823 55.735 56.400 0.263 0.000 0.748 126 E CB 1.604 31.558 29.700 0.423 0.000 1.140 126 E HN 0.579 nan 8.360 nan 0.000 0.417 127 L N 5.229 126.405 121.223 -0.079 0.000 2.313 127 L HA 0.316 4.655 4.340 -0.000 0.000 0.282 127 L C -0.585 176.222 176.870 -0.105 0.000 1.092 127 L CA -0.188 54.573 54.840 -0.131 0.000 0.831 127 L CB 0.777 42.699 42.059 -0.228 0.000 1.159 127 L HN 0.444 nan 8.230 nan 0.000 0.442 128 N N 5.117 123.769 118.700 -0.080 0.000 2.415 128 N HA 0.136 4.876 4.740 -0.000 0.000 0.246 128 N C 0.214 175.674 175.510 -0.083 0.000 1.078 128 N CA 0.055 53.064 53.050 -0.068 0.000 0.942 128 N CB 0.412 38.867 38.487 -0.053 0.000 1.140 128 N HN 0.810 nan 8.380 nan 0.000 0.501 129 L N 1.490 122.663 121.223 -0.083 0.000 2.611 129 L HA 0.160 4.499 4.340 -0.000 0.000 0.229 129 L C 0.487 177.308 176.870 -0.082 0.000 1.137 129 L CA 0.103 54.901 54.840 -0.069 0.000 0.901 129 L CB 0.059 42.099 42.059 -0.033 0.000 1.098 129 L HN 0.367 nan 8.230 nan 0.000 0.456 130 S N 0.726 116.364 115.700 -0.102 0.000 3.812 130 S HA 0.165 4.634 4.470 -0.000 0.000 0.195 130 S C 0.166 174.705 174.600 -0.103 0.000 1.460 130 S CA -0.633 57.485 58.200 -0.137 0.000 1.052 130 S CB -0.495 62.615 63.200 -0.150 0.000 1.385 130 S HN 0.430 nan 8.310 nan 0.000 0.490 131 C N 0.328 119.575 119.300 -0.088 0.000 2.630 131 C HA 0.761 5.220 4.460 -0.000 0.000 0.346 131 C C -2.735 172.218 174.990 -0.062 0.000 1.245 131 C CA -2.951 56.025 59.018 -0.069 0.000 1.804 131 C CB 0.615 28.315 27.740 -0.066 0.000 2.279 131 C HN 0.251 nan 8.230 nan 0.000 0.498 132 P HA 0.099 nan 4.420 nan 0.000 0.262 132 P C -0.579 176.701 177.300 -0.034 0.000 1.182 132 P CA 0.746 63.823 63.100 -0.039 0.000 0.761 132 P CB 0.392 32.073 31.700 -0.032 0.000 0.795 133 N N 1.328 120.012 118.700 -0.027 0.000 2.525 133 N HA 0.289 5.029 4.740 -0.000 0.000 0.288 133 N C -0.525 174.978 175.510 -0.013 0.000 1.242 133 N CA -0.875 52.165 53.050 -0.017 0.000 0.905 133 N CB 1.204 39.684 38.487 -0.011 0.000 1.258 133 N HN 0.122 nan 8.380 nan 0.000 0.551 134 V N -0.468 119.442 119.914 -0.006 0.000 3.178 134 V HA 0.310 4.430 4.120 -0.000 0.000 0.306 134 V C -1.968 174.122 176.094 -0.008 0.000 1.107 134 V CA -1.136 61.161 62.300 -0.004 0.000 1.195 134 V CB -0.977 30.848 31.823 0.002 0.000 0.993 134 V HN 0.608 nan 8.190 nan 0.000 0.493 135 P HA 0.433 nan 4.420 nan 0.000 0.267 135 P C 0.527 177.821 177.300 -0.010 0.000 1.200 135 P CA 1.876 64.969 63.100 -0.012 0.000 0.772 135 P CB 0.113 31.806 31.700 -0.011 0.000 0.855 139 Q N -0.020 119.761 119.800 -0.033 0.000 2.354 139 Q HA 0.100 4.440 4.340 -0.000 0.000 0.310 139 Q C 0.771 176.727 176.000 -0.072 0.000 1.104 139 Q CA -0.016 55.726 55.803 -0.101 0.000 0.968 139 Q CB 0.754 29.355 28.738 -0.228 0.000 1.251 139 Q HN 0.354 nan 8.270 nan 0.000 0.411 140 I N 1.436 121.973 120.570 -0.056 0.000 2.151 140 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 140 I C 2.156 178.306 176.117 0.055 0.000 1.080 140 I CA 1.702 63.001 61.300 -0.001 0.000 1.339 140 I CB -0.500 37.495 38.000 -0.007 0.000 1.039 140 I HN 0.941 nan 8.210 nan 0.000 0.409 141 A N -0.724 122.120 122.820 0.040 0.000 2.216 141 A HA -0.161 4.159 4.320 -0.000 0.000 0.214 141 A C 1.646 179.423 177.584 0.321 0.000 1.160 141 A CA 1.007 53.173 52.037 0.215 0.000 0.725 141 A CB -0.514 18.589 19.000 0.172 0.000 0.784 141 A HN 0.449 nan 8.150 nan 0.000 0.472 142 Y N -0.579 119.695 120.300 -0.044 0.000 2.468 142 Y HA 0.195 4.745 4.550 -0.000 0.000 0.268 142 Y C 0.100 175.762 175.900 -0.397 0.000 1.177 142 Y CA -0.780 57.181 58.100 -0.231 0.000 1.265 142 Y CB 0.113 38.476 38.460 -0.162 0.000 1.103 142 Y HN 0.341 nan 8.280 nan 0.000 0.522 143 D N -0.522 119.822 120.400 -0.094 0.000 2.432 143 D HA 0.144 4.784 4.640 -0.000 0.000 0.265 143 D C 0.552 176.874 176.300 0.036 0.000 1.160 143 D CA -0.359 53.588 54.000 -0.088 0.000 0.911 143 D CB -0.156 40.644 40.800 0.000 0.000 1.052 143 D HN -0.182 nan 8.370 nan 0.000 0.508 144 F N 1.350 121.345 119.950 0.075 0.000 2.161 144 F HA -0.066 4.461 4.527 -0.000 0.000 0.300 144 F C 2.279 178.116 175.800 0.063 0.000 1.089 144 F CA 0.949 58.984 58.000 0.059 0.000 1.282 144 F CB -0.491 38.510 39.000 0.002 0.000 1.010 144 F HN 0.474 nan 8.300 nan 0.000 0.485 145 E N -0.112 120.223 120.200 0.225 0.000 2.058 145 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 145 E C 1.961 178.643 176.600 0.137 0.000 0.997 145 E CA 2.011 58.503 56.400 0.153 0.000 0.801 145 E CB -0.098 29.665 29.700 0.105 0.000 0.746 145 E HN 0.302 nan 8.360 nan 0.000 0.450 146 T N -0.029 114.597 114.554 0.119 0.000 2.821 146 T HA -0.093 4.256 4.350 -0.000 0.000 0.267 146 T C 1.858 176.630 174.700 0.119 0.000 1.046 146 T CA 1.480 63.640 62.100 0.099 0.000 1.139 146 T CB -0.376 68.533 68.868 0.068 0.000 0.871 146 T HN 0.214 nan 8.240 nan 0.000 0.454 147 T N 1.673 116.330 114.554 0.173 0.000 2.652 147 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 147 T C 1.816 176.632 174.700 0.193 0.000 1.039 147 T CA 1.738 63.965 62.100 0.211 0.000 1.153 147 T CB -0.530 68.556 68.868 0.363 0.000 0.863 147 T HN 0.454 nan 8.240 nan 0.000 0.428 148 D N 0.496 121.026 120.400 0.217 0.000 2.117 148 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 148 D C 2.254 178.656 176.300 0.170 0.000 0.987 148 D CA 1.266 55.404 54.000 0.229 0.000 0.829 148 D CB -0.227 40.702 40.800 0.215 0.000 0.961 148 D HN 0.451 nan 8.370 nan 0.000 0.460 149 Q N -0.138 119.746 119.800 0.139 0.000 2.050 149 Q HA -0.164 4.175 4.340 -0.000 0.000 0.202 149 Q C 2.137 178.196 176.000 0.099 0.000 0.980 149 Q CA 1.215 57.089 55.803 0.118 0.000 0.840 149 Q CB -0.096 28.706 28.738 0.106 0.000 0.898 149 Q HN 0.333 nan 8.270 nan 0.000 0.424 150 I N 1.111 121.727 120.570 0.076 0.000 2.142 150 I HA -0.293 3.877 4.170 -0.000 0.000 0.240 150 I C 2.503 178.601 176.117 -0.031 0.000 1.078 150 I CA 1.201 62.530 61.300 0.048 0.000 1.343 150 I CB -1.196 36.783 38.000 -0.034 0.000 1.046 150 I HN 0.337 nan 8.210 nan 0.000 0.405 151 L N -0.150 120.995 121.223 -0.131 0.000 2.083 151 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 151 L C 2.778 179.400 176.870 -0.414 0.000 1.083 151 L CA 1.222 55.847 54.840 -0.358 0.000 0.752 151 L CB -0.597 41.158 42.059 -0.508 0.000 0.899 151 L HN 0.232 nan 8.230 nan 0.000 0.433 152 S N -0.064 115.492 115.700 -0.240 0.000 2.353 152 S HA -0.227 4.243 4.470 -0.000 0.000 0.222 152 S C 1.837 176.477 174.600 0.067 0.000 1.035 152 S CA 1.750 59.987 58.200 0.061 0.000 1.025 152 S CB -0.105 63.221 63.200 0.210 0.000 0.902 152 S HN 0.459 nan 8.310 nan 0.000 0.440 153 E N 0.159 120.392 120.200 0.056 0.000 2.038 153 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 153 E C 2.177 178.744 176.600 -0.055 0.000 1.000 153 E CA 1.515 57.942 56.400 0.046 0.000 0.803 153 E CB -0.427 29.300 29.700 0.046 0.000 0.750 153 E HN 0.350 nan 8.360 nan 0.000 0.448 154 V N 0.870 120.707 119.914 -0.128 0.000 2.250 154 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 154 V C 1.870 177.438 176.094 -0.876 0.000 1.060 154 V CA 1.849 63.775 62.300 -0.625 0.000 1.030 154 V CB -0.530 30.879 31.823 -0.691 0.000 0.643 154 V HN 0.211 nan 8.190 nan 0.000 0.445 155 F N 0.742 120.523 119.950 -0.281 0.000 2.802 155 F HA -0.019 4.508 4.527 -0.000 0.000 0.300 155 F C 2.359 178.111 175.800 -0.080 0.000 1.168 155 F CA 1.090 59.006 58.000 -0.140 0.000 1.433 155 F CB -1.082 37.911 39.000 -0.012 0.000 1.115 155 F HN 0.307 nan 8.300 nan 0.000 0.582 156 T N -3.013 111.550 114.554 0.015 0.000 3.067 156 T HA -0.144 4.205 4.350 -0.000 0.000 0.261 156 T C 1.350 176.136 174.700 0.144 0.000 1.110 156 T CA 1.393 63.555 62.100 0.103 0.000 1.113 156 T CB -0.537 68.408 68.868 0.129 0.000 0.917 156 T HN 0.508 nan 8.240 nan 0.000 0.499 157 Y N -1.748 118.622 120.300 0.117 0.000 2.476 157 Y HA 0.561 5.111 4.550 -0.000 0.000 0.274 157 Y C 0.289 176.273 175.900 0.139 0.000 1.120 157 Y CA -2.132 56.030 58.100 0.104 0.000 1.214 157 Y CB 0.074 38.581 38.460 0.079 0.000 1.285 157 Y HN 0.084 nan 8.280 nan 0.000 0.520 158 F N 3.947 123.652 119.950 -0.408 0.000 2.445 158 F HA 0.398 4.925 4.527 -0.000 0.000 0.359 158 F C 1.242 177.040 175.800 -0.003 0.000 1.101 158 F CA 0.300 58.189 58.000 -0.184 0.000 1.177 158 F CB 1.443 40.162 39.000 -0.469 0.000 1.110 158 F HN 0.250 nan 8.300 nan 0.000 0.522 159 T N 0.799 115.127 114.554 -0.377 0.000 3.010 159 T HA 0.273 4.623 4.350 -0.000 0.000 0.257 159 T C 0.562 175.122 174.700 -0.234 0.000 1.020 159 T CA -0.309 61.690 62.100 -0.168 0.000 0.938 159 T CB -0.076 68.731 68.868 -0.102 0.000 1.049 159 T HN 0.241 nan 8.240 nan 0.000 0.522 160 K N 2.880 122.907 120.400 -0.622 0.000 2.219 160 K HA 0.434 4.754 4.320 -0.000 0.000 0.258 160 K C -2.816 173.844 176.600 0.100 0.000 1.008 160 K CA -2.114 53.989 56.287 -0.307 0.000 0.928 160 K CB 0.075 32.318 32.500 -0.427 0.000 0.983 160 K HN 0.095 nan 8.250 nan 0.000 0.484 161 P HA 0.038 nan 4.420 nan 0.000 0.266 161 P C -1.261 176.238 177.300 0.332 0.000 1.215 161 P CA -0.157 63.106 63.100 0.272 0.000 0.763 161 P CB 0.460 32.349 31.700 0.313 0.000 0.806 162 L N 3.924 125.339 121.223 0.320 0.000 2.410 162 L HA 0.813 5.153 4.340 -0.000 0.000 0.270 162 L C -0.143 176.653 176.870 -0.124 0.000 0.983 162 L CA -0.186 54.765 54.840 0.185 0.000 0.822 162 L CB 1.882 44.047 42.059 0.178 0.000 1.285 162 L HN 0.487 nan 8.230 nan 0.000 0.409 163 G N 4.528 112.968 108.800 -0.600 0.000 2.600 163 G HA2 0.699 4.659 3.960 -0.000 0.000 0.303 163 G HA3 0.699 4.659 3.960 -0.000 0.000 0.303 163 G C -1.199 173.189 174.900 -0.853 0.000 1.253 163 G CA -0.741 43.382 45.100 -1.628 0.000 0.974 163 G HN 0.864 nan 8.290 nan 0.000 0.483 164 I N -1.799 118.351 120.570 -0.701 0.000 2.509 164 I HA 0.705 4.874 4.170 -0.000 0.000 0.293 164 I C -0.760 175.225 176.117 -0.220 0.000 1.020 164 I CA -1.347 59.730 61.300 -0.371 0.000 1.088 164 I CB 2.405 40.172 38.000 -0.389 0.000 1.267 164 I HN 0.262 nan 8.210 nan 0.000 0.430 165 K N 6.024 126.362 120.400 -0.103 0.000 2.201 165 K HA 0.656 4.976 4.320 -0.000 0.000 0.278 165 K C -1.489 175.072 176.600 -0.065 0.000 1.027 165 K CA -0.187 56.078 56.287 -0.035 0.000 0.909 165 K CB 0.930 33.426 32.500 -0.007 0.000 1.062 165 K HN 0.759 nan 8.250 nan 0.000 0.465 166 L N 6.742 127.943 121.223 -0.037 0.000 2.362 166 L HA 0.590 4.930 4.340 -0.000 0.000 0.271 166 L C -2.096 174.758 176.870 -0.027 0.000 1.002 166 L CA -2.423 52.413 54.840 -0.008 0.000 0.818 166 L CB 2.217 44.312 42.059 0.060 0.000 1.298 166 L HN 0.676 nan 8.230 nan 0.000 0.420 167 P HA 0.216 nan 4.420 nan 0.000 0.274 167 P C -2.758 174.419 177.300 -0.206 0.000 1.246 167 P CA -1.649 61.332 63.100 -0.199 0.000 0.795 167 P CB -0.097 31.318 31.700 -0.476 0.000 1.006 168 P HA 0.178 nan 4.420 nan 0.000 0.275 168 P C -1.008 175.969 177.300 -0.538 0.000 1.228 168 P CA 0.291 63.248 63.100 -0.239 0.000 0.786 168 P CB 0.302 31.835 31.700 -0.279 0.000 0.927 169 Y N 0.357 120.491 120.300 -0.278 0.000 2.534 169 Y HA 0.434 4.984 4.550 -0.000 0.000 0.329 169 Y C 0.920 176.280 175.900 -0.901 0.000 1.154 169 Y CA -0.400 57.413 58.100 -0.479 0.000 1.192 169 Y CB 1.128 39.241 38.460 -0.579 0.000 1.275 169 Y HN 0.219 nan 8.280 nan 0.000 0.491 170 F N -0.943 118.991 119.950 -0.026 0.000 2.838 170 F HA 0.220 4.747 4.527 -0.000 0.000 0.329 170 F C -0.200 175.572 175.800 -0.047 0.000 1.116 170 F CA -0.306 57.703 58.000 0.015 0.000 1.155 170 F CB 0.909 39.938 39.000 0.048 0.000 1.106 170 F HN 0.362 nan 8.300 nan 0.000 0.538 171 D N 0.789 121.132 120.400 -0.096 0.000 2.896 171 D HA 0.242 4.882 4.640 -0.000 0.000 0.241 171 D C 1.117 177.324 176.300 -0.155 0.000 1.188 171 D CA -0.217 53.686 54.000 -0.162 0.000 0.879 171 D CB 1.874 42.399 40.800 -0.459 0.000 1.553 171 D HN -0.171 nan 8.370 nan 0.000 0.515 172 I N 2.903 123.496 120.570 0.038 0.000 2.145 172 I HA -0.246 3.924 4.170 -0.000 0.000 0.244 172 I C 2.397 178.533 176.117 0.031 0.000 1.075 172 I CA 1.058 62.440 61.300 0.136 0.000 1.332 172 I CB -0.900 37.144 38.000 0.072 0.000 1.033 172 I HN 0.369 nan 8.210 nan 0.000 0.410 173 V N 0.369 120.239 119.914 -0.073 0.000 2.515 173 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 173 V C 2.406 178.497 176.094 -0.006 0.000 1.058 173 V CA 1.685 63.949 62.300 -0.060 0.000 1.064 173 V CB -1.010 30.768 31.823 -0.074 0.000 0.675 173 V HN 0.478 nan 8.190 nan 0.000 0.461 174 H N -1.484 117.537 119.070 -0.082 0.000 2.357 174 H HA -0.124 4.432 4.556 -0.000 0.000 0.301 174 H C 2.265 177.381 175.328 -0.354 0.000 1.082 174 H CA 1.571 57.553 56.048 -0.110 0.000 1.342 174 H CB -0.126 29.584 29.762 -0.087 0.000 1.389 174 H HN 0.363 nan 8.280 nan 0.000 0.511 175 F N 1.443 121.295 119.950 -0.162 0.000 2.126 175 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 175 F C 2.120 177.699 175.800 -0.369 0.000 1.096 175 F CA 1.237 58.983 58.000 -0.423 0.000 1.255 175 F CB -0.418 38.324 39.000 -0.431 0.000 0.997 175 F HN 0.156 nan 8.300 nan 0.000 0.479 176 D N -0.292 120.068 120.400 -0.067 0.000 2.117 176 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 176 D C 2.232 178.400 176.300 -0.220 0.000 0.987 176 D CA 1.234 55.166 54.000 -0.115 0.000 0.829 176 D CB -0.536 40.219 40.800 -0.076 0.000 0.961 176 D HN 0.392 nan 8.370 nan 0.000 0.460 177 Q N 0.165 119.786 119.800 -0.298 0.000 2.123 177 Q HA 0.019 4.358 4.340 -0.000 0.000 0.199 177 Q C 2.178 177.630 176.000 -0.912 0.000 0.966 177 Q CA 1.191 56.688 55.803 -0.511 0.000 0.845 177 Q CB -0.024 28.441 28.738 -0.456 0.000 0.907 177 Q HN 0.205 nan 8.270 nan 0.000 0.439 178 A N 1.132 123.335 122.820 -1.027 0.000 1.873 178 A HA -0.079 4.240 4.320 -0.000 0.000 0.215 178 A C 2.302 179.281 177.584 -1.008 0.000 1.186 178 A CA 1.482 52.818 52.037 -1.168 0.000 0.616 178 A CB -0.804 17.849 19.000 -0.578 0.000 0.823 178 A HN 0.378 nan 8.150 nan 0.000 0.442 179 A N -0.102 122.542 122.820 -0.293 0.000 1.933 179 A HA 0.149 4.469 4.320 -0.000 0.000 0.218 179 A C 2.449 179.933 177.584 -0.167 0.000 1.175 179 A CA 2.043 54.071 52.037 -0.015 0.000 0.628 179 A CB -0.932 18.133 19.000 0.107 0.000 0.814 179 A HN 1.073 nan 8.150 nan 0.000 0.444 180 A N -0.465 122.202 122.820 -0.254 0.000 2.015 180 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 180 A C 2.065 179.523 177.584 -0.210 0.000 1.163 180 A CA 1.393 53.311 52.037 -0.198 0.000 0.646 180 A CB -0.485 18.401 19.000 -0.191 0.000 0.806 180 A HN 0.511 nan 8.150 nan 0.000 0.448 181 I N -1.577 118.795 120.570 -0.329 0.000 2.235 181 I HA -0.141 4.029 4.170 -0.000 0.000 0.241 181 I C 2.089 178.243 176.117 0.061 0.000 1.085 181 I CA 0.929 62.121 61.300 -0.179 0.000 1.378 181 I CB -0.372 37.469 38.000 -0.264 0.000 1.076 181 I HN 0.272 nan 8.210 nan 0.000 0.415 182 F N 1.264 121.268 119.950 0.091 0.000 2.126 182 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 182 F C 1.436 177.265 175.800 0.048 0.000 1.096 182 F CA 0.268 58.344 58.000 0.127 0.000 1.255 182 F CB -1.969 37.061 39.000 0.050 0.000 0.997 182 F HN 0.104 nan 8.300 nan 0.000 0.479 186 P HA 0.162 nan 4.420 nan 0.000 0.228 186 P C -0.476 176.673 177.300 -0.251 0.000 1.748 186 P CA 0.314 63.216 63.100 -0.331 0.000 0.909 186 P CB -0.312 31.215 31.700 -0.288 0.000 1.882 187 L N 0.119 121.254 121.223 -0.147 0.000 2.456 187 L HA 0.068 4.408 4.340 -0.000 0.000 0.272 187 L C 1.909 178.806 176.870 0.045 0.000 1.189 187 L CA 0.246 55.094 54.840 0.014 0.000 0.846 187 L CB 0.131 42.183 42.059 -0.011 0.000 1.111 187 L HN 0.006 nan 8.230 nan 0.000 0.475 188 T N 2.502 117.111 114.554 0.093 0.000 2.978 188 T HA 0.100 4.450 4.350 -0.000 0.000 0.262 188 T C -0.201 174.693 174.700 0.323 0.000 1.063 188 T CA 0.904 63.141 62.100 0.229 0.000 1.140 188 T CB -0.031 69.061 68.868 0.372 0.000 0.886 188 T HN 0.511 nan 8.240 nan 0.000 0.470 189 F N -0.475 119.535 119.950 0.100 0.000 2.770 189 F HA 0.640 5.166 4.527 -0.000 0.000 0.313 189 F C -1.487 174.304 175.800 -0.016 0.000 1.154 189 F CA -2.195 55.844 58.000 0.065 0.000 0.923 189 F CB 1.018 40.085 39.000 0.111 0.000 1.301 189 F HN -0.141 nan 8.300 nan 0.000 0.449 190 V N 0.331 120.302 119.914 0.096 0.000 2.815 190 V HA 0.702 4.822 4.120 -0.000 0.000 0.314 190 V C -1.421 174.800 176.094 0.212 0.000 1.064 190 V CA -0.617 61.635 62.300 -0.079 0.000 0.952 190 V CB 1.767 33.391 31.823 -0.331 0.000 1.020 190 V HN 1.027 nan 8.190 nan 0.000 0.439 191 N N 1.995 120.777 118.700 0.137 0.000 2.524 191 N HA 0.464 5.204 4.740 -0.000 0.000 0.261 191 N C -1.282 174.273 175.510 0.075 0.000 0.998 191 N CA -0.177 52.959 53.050 0.143 0.000 0.915 191 N CB 1.119 39.711 38.487 0.175 0.000 1.187 191 N HN 0.951 nan 8.380 nan 0.000 0.507 192 C N 5.267 124.635 119.300 0.112 0.000 2.322 192 C HA 0.703 5.163 4.460 -0.000 0.000 0.324 192 C C 0.511 175.602 174.990 0.169 0.000 1.284 192 C CA -0.943 58.176 59.018 0.169 0.000 1.606 192 C CB -1.117 26.794 27.740 0.285 0.000 2.251 192 C HN 0.663 nan 8.230 nan 0.000 0.502 193 I N 0.312 120.969 120.570 0.144 0.000 2.934 193 I HA 0.575 4.745 4.170 -0.000 0.000 0.306 193 I C -0.307 175.848 176.117 0.064 0.000 1.110 193 I CA -0.635 60.732 61.300 0.111 0.000 1.019 193 I CB 1.438 39.513 38.000 0.126 0.000 1.227 193 I HN 0.573 nan 8.210 nan 0.000 0.434 194 N N 1.254 119.973 118.700 0.032 0.000 2.235 194 N HA 0.144 4.884 4.740 -0.000 0.000 0.231 194 N C -0.078 175.454 175.510 0.036 0.000 1.330 194 N CA -0.036 53.022 53.050 0.014 0.000 0.898 194 N CB 0.585 39.055 38.487 -0.028 0.000 1.151 194 N HN 0.735 nan 8.380 nan 0.000 0.472 195 S N 0.151 115.869 115.700 0.031 0.000 2.566 195 S HA 0.050 4.520 4.470 -0.000 0.000 0.280 195 S C 0.287 174.933 174.600 0.076 0.000 1.343 195 S CA -0.190 58.040 58.200 0.050 0.000 1.036 195 S CB 0.073 63.290 63.200 0.028 0.000 0.866 195 S HN 0.292 nan 8.310 nan 0.000 0.526 196 I N 2.482 123.119 120.570 0.111 0.000 2.505 196 I HA 0.105 4.275 4.170 -0.000 0.000 0.287 196 I C 1.323 177.503 176.117 0.105 0.000 1.104 196 I CA -0.162 61.240 61.300 0.170 0.000 1.387 196 I CB -0.205 37.911 38.000 0.194 0.000 1.404 196 I HN 0.671 nan 8.210 nan 0.000 0.528 197 G N 4.879 113.755 108.800 0.127 0.000 2.483 197 G HA2 0.017 3.977 3.960 -0.000 0.000 0.248 197 G HA3 0.017 3.977 3.960 -0.000 0.000 0.248 197 G C 0.492 175.440 174.900 0.081 0.000 1.248 197 G CA -0.266 44.881 45.100 0.079 0.000 0.838 197 G HN 0.869 nan 8.290 nan 0.000 0.566 198 N N -0.503 118.248 118.700 0.085 0.000 2.725 198 N HA -0.145 4.595 4.740 -0.000 0.000 0.251 198 N C 0.816 176.416 175.510 0.150 0.000 1.031 198 N CA 1.051 54.203 53.050 0.170 0.000 0.720 198 N CB -0.927 37.659 38.487 0.165 0.000 0.930 198 N HN 0.923 nan 8.380 nan 0.000 0.543 199 G N -0.256 108.550 108.800 0.010 0.000 2.528 199 G HA2 0.589 4.548 3.960 -0.000 0.000 0.289 199 G HA3 0.589 4.548 3.960 -0.000 0.000 0.289 199 G C -0.306 174.451 174.900 -0.240 0.000 1.192 199 G CA -0.422 44.610 45.100 -0.115 0.000 0.921 199 G HN 0.195 nan 8.290 nan 0.000 0.512 200 L N 0.425 121.450 121.223 -0.330 0.000 2.409 200 L HA 0.631 4.970 4.340 -0.000 0.000 0.272 200 L C -0.793 175.894 176.870 -0.306 0.000 0.980 200 L CA -0.596 53.975 54.840 -0.447 0.000 0.826 200 L CB 2.231 43.917 42.059 -0.622 0.000 1.268 200 L HN 0.301 nan 8.230 nan 0.000 0.407 201 V N 6.232 125.991 119.914 -0.258 0.000 2.495 201 V HA 0.559 4.679 4.120 -0.000 0.000 0.298 201 V C -0.161 175.848 176.094 -0.142 0.000 1.031 201 V CA -0.433 61.758 62.300 -0.181 0.000 0.871 201 V CB 1.878 33.606 31.823 -0.159 0.000 0.988 201 V HN 0.597 nan 8.190 nan 0.000 0.432 202 I N 3.596 124.103 120.570 -0.104 0.000 2.433 202 I HA 0.510 4.680 4.170 -0.000 0.000 0.292 202 I C -0.477 175.611 176.117 -0.049 0.000 1.001 202 I CA -0.595 60.658 61.300 -0.079 0.000 1.119 202 I CB 2.114 40.071 38.000 -0.073 0.000 1.289 202 I HN 0.621 nan 8.210 nan 0.000 0.438 203 E N 6.206 126.382 120.200 -0.041 0.000 2.145 203 E HA 0.278 4.628 4.350 -0.000 0.000 0.270 203 E C -0.206 176.381 176.600 -0.022 0.000 0.906 203 E CA -0.110 56.275 56.400 -0.025 0.000 0.761 203 E CB 0.825 30.513 29.700 -0.021 0.000 1.116 203 E HN 0.587 nan 8.360 nan 0.000 0.408 204 D N 3.364 123.754 120.400 -0.016 0.000 3.685 204 D HA -0.280 4.360 4.640 -0.000 0.000 0.152 204 D C -0.185 176.104 176.300 -0.019 0.000 0.966 204 D CA 1.994 55.985 54.000 -0.014 0.000 1.085 204 D CB -0.462 40.331 40.800 -0.011 0.000 0.521 204 D HN 0.764 nan 8.370 nan 0.000 0.543 205 E N -0.397 119.793 120.200 -0.017 0.000 2.499 205 E HA 0.284 4.633 4.350 -0.000 0.000 0.199 205 E C -0.349 176.238 176.600 -0.023 0.000 1.016 205 E CA 0.051 56.439 56.400 -0.019 0.000 0.933 205 E CB 0.858 30.550 29.700 -0.013 0.000 1.050 205 E HN 0.117 nan 8.360 nan 0.000 0.462 206 T N 1.353 115.891 114.554 -0.025 0.000 2.861 206 T HA 0.290 4.640 4.350 -0.000 0.000 0.287 206 T C 0.229 174.905 174.700 -0.040 0.000 1.003 206 T CA -0.827 61.257 62.100 -0.026 0.000 0.977 206 T CB 2.075 70.933 68.868 -0.016 0.000 0.996 206 T HN 0.065 nan 8.240 nan 0.000 0.448 207 V N 1.725 121.609 119.914 -0.049 0.000 3.178 207 V HA 0.243 4.363 4.120 -0.000 0.000 0.306 207 V C 1.408 177.470 176.094 -0.053 0.000 1.107 207 V CA 0.066 62.323 62.300 -0.072 0.000 1.195 207 V CB 0.176 31.951 31.823 -0.081 0.000 0.993 207 V HN 0.828 nan 8.190 nan 0.000 0.493 208 V N 1.090 120.965 119.914 -0.065 0.000 3.578 208 V HA 0.415 4.535 4.120 -0.000 0.000 0.290 208 V C 0.637 176.708 176.094 -0.038 0.000 1.376 208 V CA 0.768 63.040 62.300 -0.048 0.000 1.083 208 V CB -1.200 30.588 31.823 -0.058 0.000 0.911 208 V HN 0.907 nan 8.190 nan 0.000 0.433 212 K N 1.332 121.762 120.400 0.049 0.000 3.016 212 K HA -0.219 4.100 4.320 -0.000 0.000 0.262 212 K C 0.108 176.801 176.600 0.154 0.000 1.043 212 K CA 1.063 57.391 56.287 0.068 0.000 0.761 212 K CB -1.996 30.548 32.500 0.073 0.000 1.230 212 K HN 0.730 nan 8.250 nan 0.000 0.485 213 N N -2.087 116.690 118.700 0.128 0.000 2.753 213 N HA -0.244 4.496 4.740 -0.000 0.000 0.251 213 N C 0.804 176.440 175.510 0.210 0.000 1.097 213 N CA 2.268 55.425 53.050 0.178 0.000 0.786 213 N CB -1.405 37.215 38.487 0.221 0.000 1.137 213 N HN 0.863 nan 8.380 nan 0.000 0.566 214 G N -1.716 107.161 108.800 0.129 0.000 2.194 214 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.236 214 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.236 214 G C -0.025 174.833 174.900 -0.069 0.000 0.987 214 G CA 0.133 45.229 45.100 -0.006 0.000 0.635 214 G HN 0.293 nan 8.290 nan 0.000 0.520 215 F N 1.504 121.429 119.950 -0.042 0.000 2.412 215 F HA 0.588 5.115 4.527 -0.000 0.000 0.348 215 F C 1.117 176.887 175.800 -0.051 0.000 1.102 215 F CA 0.792 58.763 58.000 -0.048 0.000 1.196 215 F CB 1.659 40.635 39.000 -0.039 0.000 1.144 215 F HN 0.363 nan 8.300 nan 0.000 0.541 216 G N 0.835 109.677 108.800 0.070 0.000 2.649 216 G HA2 0.498 4.458 3.960 -0.000 0.000 0.290 216 G HA3 0.498 4.458 3.960 -0.000 0.000 0.290 216 G C -0.903 173.991 174.900 -0.009 0.000 1.426 216 G CA -0.628 44.483 45.100 0.020 0.000 0.794 216 G HN 0.831 nan 8.290 nan 0.000 0.483 217 G N -0.284 108.510 108.800 -0.011 0.000 2.365 217 G HA2 0.453 4.413 3.960 -0.000 0.000 0.249 217 G HA3 0.453 4.413 3.960 -0.000 0.000 0.249 217 G C -0.014 174.860 174.900 -0.043 0.000 1.288 217 G CA -0.200 44.894 45.100 -0.011 0.000 0.887 217 G HN 0.442 nan 8.290 nan 0.000 0.524 218 I N 1.898 122.445 120.570 -0.038 0.000 2.385 218 I HA 0.550 4.720 4.170 -0.000 0.000 0.294 218 I C 0.880 177.019 176.117 0.036 0.000 0.988 218 I CA -0.316 60.947 61.300 -0.063 0.000 1.265 218 I CB 0.907 38.816 38.000 -0.151 0.000 1.388 218 I HN 0.543 nan 8.210 nan 0.000 0.480 219 G N 2.304 111.150 108.800 0.077 0.000 2.730 219 G HA2 0.734 4.694 3.960 -0.000 0.000 0.289 219 G HA3 0.734 4.694 3.960 -0.000 0.000 0.289 219 G C -0.244 174.770 174.900 0.189 0.000 1.341 219 G CA -0.196 44.977 45.100 0.121 0.000 0.932 219 G HN 1.030 nan 8.290 nan 0.000 0.481 220 G N -0.107 108.780 108.800 0.144 0.000 2.508 220 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.220 220 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.220 220 G C 0.532 175.478 174.900 0.077 0.000 1.287 220 G CA 0.614 45.776 45.100 0.104 0.000 0.916 220 G HN 0.654 nan 8.290 nan 0.000 0.574 221 D N -0.421 119.951 120.400 -0.047 0.000 2.182 221 D HA -0.077 4.563 4.640 -0.000 0.000 0.201 221 D C 2.119 178.389 176.300 -0.050 0.000 0.986 221 D CA 2.042 55.987 54.000 -0.092 0.000 0.847 221 D CB -0.292 40.388 40.800 -0.200 0.000 0.942 221 D HN 0.484 nan 8.370 nan 0.000 0.467 222 Y N 0.195 120.519 120.300 0.040 0.000 2.298 222 Y HA -0.128 4.421 4.550 -0.000 0.000 0.287 222 Y C 2.408 178.351 175.900 0.073 0.000 1.164 222 Y CA 0.550 58.677 58.100 0.046 0.000 1.229 222 Y CB -0.364 38.116 38.460 0.034 0.000 0.977 222 Y HN -0.099 nan 8.280 nan 0.000 0.538 223 V N -1.084 118.974 119.914 0.240 0.000 3.565 223 V HA -0.061 4.059 4.120 -0.000 0.000 0.260 223 V C 2.141 178.339 176.094 0.172 0.000 1.231 223 V CA 0.428 62.855 62.300 0.212 0.000 1.100 223 V CB 0.148 32.091 31.823 0.200 0.000 0.807 223 V HN 0.225 nan 8.190 nan 0.000 0.454 224 K N 0.901 121.385 120.400 0.140 0.000 2.020 224 K HA -0.195 4.125 4.320 -0.000 0.000 0.212 224 K C -0.363 176.281 176.600 0.073 0.000 1.050 224 K CA 2.066 58.420 56.287 0.113 0.000 0.929 224 K CB -0.945 31.608 32.500 0.088 0.000 0.714 224 K HN 0.377 nan 8.250 nan 0.000 0.443 225 P HA -0.145 nan 4.420 nan 0.000 0.216 225 P C 0.973 178.334 177.300 0.101 0.000 1.153 225 P CA 1.665 64.811 63.100 0.077 0.000 0.858 225 P CB -0.065 31.693 31.700 0.098 0.000 0.789 226 T N -0.805 113.840 114.554 0.151 0.000 2.746 226 T HA -0.114 4.235 4.350 -0.000 0.000 0.267 226 T C 1.885 176.662 174.700 0.129 0.000 1.039 226 T CA 1.621 63.820 62.100 0.166 0.000 1.142 226 T CB -0.935 68.074 68.868 0.235 0.000 0.866 226 T HN 0.054 nan 8.240 nan 0.000 0.444 227 A N 1.447 124.346 122.820 0.133 0.000 1.858 227 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 227 A C 2.315 179.937 177.584 0.063 0.000 1.190 227 A CA 1.250 53.384 52.037 0.162 0.000 0.617 227 A CB -0.947 18.207 19.000 0.257 0.000 0.827 227 A HN 0.464 nan 8.150 nan 0.000 0.443 228 L N -0.661 120.498 121.223 -0.107 0.000 2.042 228 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 228 L C 3.106 179.956 176.870 -0.033 0.000 1.076 228 L CA 1.187 55.903 54.840 -0.206 0.000 0.749 228 L CB -0.687 41.237 42.059 -0.225 0.000 0.893 228 L HN 0.455 nan 8.230 nan 0.000 0.432 229 A N 0.390 123.223 122.820 0.022 0.000 1.908 229 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 229 A C 2.028 179.605 177.584 -0.012 0.000 1.181 229 A CA 2.375 54.433 52.037 0.035 0.000 0.627 229 A CB -0.713 18.346 19.000 0.099 0.000 0.818 229 A HN 0.453 nan 8.150 nan 0.000 0.445 230 N N -0.368 118.409 118.700 0.128 0.000 2.142 230 N HA -0.080 4.660 4.740 -0.000 0.000 0.186 230 N C 1.529 177.205 175.510 0.276 0.000 1.023 230 N CA 1.371 54.577 53.050 0.260 0.000 0.852 230 N CB -0.327 38.441 38.487 0.469 0.000 0.998 230 N HN 0.216 nan 8.380 nan 0.000 0.424 231 V N 0.345 120.401 119.914 0.237 0.000 2.255 231 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 231 V C 2.097 178.321 176.094 0.217 0.000 1.051 231 V CA 1.917 64.365 62.300 0.246 0.000 1.018 231 V CB -0.665 31.273 31.823 0.191 0.000 0.641 231 V HN 0.412 nan 8.190 nan 0.000 0.445 232 H N 0.393 119.472 119.070 0.015 0.000 2.353 232 H HA -0.080 4.475 4.556 -0.000 0.000 0.300 232 H C 2.166 177.467 175.328 -0.045 0.000 1.090 232 H CA 1.791 57.848 56.048 0.015 0.000 1.327 232 H CB -0.401 29.334 29.762 -0.044 0.000 1.383 232 H HN 0.365 nan 8.280 nan 0.000 0.508 233 A N -0.385 122.259 122.820 -0.293 0.000 1.940 233 A HA -0.141 4.178 4.320 -0.000 0.000 0.219 233 A C 2.132 179.399 177.584 -0.529 0.000 1.176 233 A CA 1.604 53.234 52.037 -0.677 0.000 0.631 233 A CB -0.983 17.025 19.000 -1.654 0.000 0.814 233 A HN 0.424 nan 8.150 nan 0.000 0.446 234 F N -2.221 117.644 119.950 -0.142 0.000 2.234 234 F HA -0.017 4.510 4.527 -0.000 0.000 0.296 234 F C 2.118 177.933 175.800 0.025 0.000 1.089 234 F CA 0.950 58.963 58.000 0.021 0.000 1.343 234 F CB -0.817 38.283 39.000 0.166 0.000 1.040 234 F HN 0.410 nan 8.300 nan 0.000 0.498 235 Y N 1.597 121.939 120.300 0.070 0.000 2.151 235 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 235 Y C 1.997 177.841 175.900 -0.094 0.000 1.166 235 Y CA 1.677 59.774 58.100 -0.005 0.000 1.163 235 Y CB -0.330 38.114 38.460 -0.026 0.000 0.974 235 Y HN -0.209 nan 8.280 nan 0.000 0.511 236 K N 0.260 120.483 120.400 -0.295 0.000 2.525 236 K HA 0.023 4.343 4.320 -0.000 0.000 0.192 236 K C 1.707 178.163 176.600 -0.241 0.000 1.029 236 K CA 0.750 56.816 56.287 -0.368 0.000 1.029 236 K CB 0.029 32.309 32.500 -0.366 0.000 0.814 236 K HN 0.440 nan 8.250 nan 0.000 0.503 237 R N -0.678 119.733 120.500 -0.148 0.000 2.383 237 R HA 0.285 4.625 4.340 -0.000 0.000 0.205 237 R C 0.339 176.638 176.300 -0.002 0.000 0.875 237 R CA -0.121 55.934 56.100 -0.074 0.000 1.039 237 R CB 0.560 30.823 30.300 -0.061 0.000 1.267 237 R HN -0.028 nan 8.270 nan 0.000 0.635 238 L N 2.207 123.466 121.223 0.061 0.000 2.371 238 L HA 0.144 4.484 4.340 -0.000 0.000 0.272 238 L C 0.361 177.236 176.870 0.008 0.000 1.124 238 L CA -0.459 54.437 54.840 0.093 0.000 0.816 238 L CB 0.626 42.790 42.059 0.175 0.000 1.129 238 L HN 0.236 nan 8.230 nan 0.000 0.448 239 N N 3.811 122.518 118.700 0.011 0.000 2.353 239 N HA -0.036 4.704 4.740 -0.000 0.000 0.248 239 N C -1.872 173.640 175.510 0.004 0.000 1.240 239 N CA -0.870 52.173 53.050 -0.011 0.000 0.862 239 N CB 1.328 39.809 38.487 -0.010 0.000 1.086 239 N HN 0.323 nan 8.380 nan 0.000 0.453 240 P HA -0.083 nan 4.420 nan 0.000 0.228 240 P C 1.132 178.460 177.300 0.045 0.000 1.151 240 P CA 0.865 63.973 63.100 0.015 0.000 0.770 240 P CB 0.046 31.746 31.700 -0.001 0.000 0.786 241 S N -1.360 114.360 115.700 0.034 0.000 2.515 241 S HA 0.002 4.472 4.470 -0.000 0.000 0.231 241 S C 0.795 175.439 174.600 0.074 0.000 0.987 241 S CA 0.280 58.507 58.200 0.045 0.000 0.936 241 S CB -0.898 62.314 63.200 0.020 0.000 0.766 241 S HN 0.070 nan 8.310 nan 0.000 0.528 242 I N 2.162 122.781 120.570 0.081 0.000 2.330 242 I HA 0.305 4.474 4.170 -0.000 0.000 0.286 242 I C 0.091 176.299 176.117 0.150 0.000 1.025 242 I CA -0.507 60.859 61.300 0.109 0.000 1.197 242 I CB 1.289 39.341 38.000 0.086 0.000 1.358 242 I HN 0.178 nan 8.210 nan 0.000 0.467 243 Q N 5.279 125.200 119.800 0.200 0.000 2.318 243 Q HA 0.586 4.926 4.340 -0.000 0.000 0.222 243 Q C -0.657 175.481 176.000 0.231 0.000 1.003 243 Q CA -0.470 55.458 55.803 0.208 0.000 0.936 243 Q CB 2.025 30.881 28.738 0.197 0.000 1.204 243 Q HN 0.542 nan 8.270 nan 0.000 0.524 244 I N 1.421 122.102 120.570 0.186 0.000 2.465 244 I HA 0.374 4.544 4.170 -0.000 0.000 0.291 244 I C -0.644 175.522 176.117 0.081 0.000 1.014 244 I CA -0.578 60.822 61.300 0.167 0.000 1.093 244 I CB 1.413 39.525 38.000 0.188 0.000 1.267 244 I HN 0.393 nan 8.210 nan 0.000 0.431 245 I N 4.529 125.135 120.570 0.059 0.000 2.392 245 I HA 0.430 4.600 4.170 -0.000 0.000 0.295 245 I C 0.620 176.726 176.117 -0.018 0.000 0.985 245 I CA -0.334 60.920 61.300 -0.078 0.000 1.221 245 I CB 1.732 39.591 38.000 -0.235 0.000 1.366 245 I HN 0.631 nan 8.210 nan 0.000 0.467 246 G N 3.645 112.405 108.800 -0.067 0.000 2.368 246 G HA2 0.651 4.611 3.960 -0.000 0.000 0.320 246 G HA3 0.651 4.611 3.960 -0.000 0.000 0.320 246 G C -0.767 173.926 174.900 -0.345 0.000 1.158 246 G CA -0.176 44.898 45.100 -0.044 0.000 0.912 246 G HN 0.516 nan 8.290 nan 0.000 0.456 247 T N -0.073 114.369 114.554 -0.187 0.000 2.952 247 T HA 0.777 5.127 4.350 -0.000 0.000 0.305 247 T C -0.092 174.615 174.700 0.012 0.000 1.064 247 T CA 0.178 62.177 62.100 -0.168 0.000 1.008 247 T CB 1.875 70.705 68.868 -0.062 0.000 1.078 247 T HN 1.776 nan 8.240 nan 0.000 0.459 248 G N 0.284 109.100 108.800 0.028 0.000 3.088 248 G HA2 0.448 4.408 3.960 -0.000 0.000 0.620 248 G HA3 0.448 4.408 3.960 -0.000 0.000 0.620 248 G C 0.559 175.593 174.900 0.225 0.000 1.375 248 G CA 0.094 45.288 45.100 0.155 0.000 1.016 248 G HN 1.647 nan 8.290 nan 0.000 0.590 249 G N -0.619 108.270 108.800 0.149 0.000 2.148 249 G HA2 0.003 3.962 3.960 -0.000 0.000 0.254 249 G HA3 0.003 3.962 3.960 -0.000 0.000 0.254 249 G C 0.820 175.791 174.900 0.118 0.000 0.981 249 G CA 0.952 46.131 45.100 0.133 0.000 0.670 249 G HN 1.757 nan 8.290 nan 0.000 0.528 253 G N 0.562 109.398 108.800 0.059 0.000 2.442 253 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 253 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 253 G C 1.357 176.340 174.900 0.138 0.000 1.141 253 G CA 1.376 46.530 45.100 0.091 0.000 0.763 253 G HN 0.985 nan 8.290 nan 0.000 0.554 254 R N 1.155 121.712 120.500 0.095 0.000 2.083 254 R HA -0.086 4.254 4.340 -0.000 0.000 0.237 254 R C 2.090 178.527 176.300 0.229 0.000 1.137 254 R CA 2.067 58.249 56.100 0.138 0.000 0.951 254 R CB -0.692 29.645 30.300 0.062 0.000 0.851 254 R HN 0.260 nan 8.270 nan 0.000 0.434 255 D N 0.361 120.862 120.400 0.168 0.000 2.116 255 D HA -0.190 4.449 4.640 -0.000 0.000 0.193 255 D C 1.783 178.243 176.300 0.266 0.000 0.998 255 D CA 1.898 56.013 54.000 0.192 0.000 0.836 255 D CB -0.545 40.348 40.800 0.155 0.000 0.951 255 D HN 0.444 nan 8.370 nan 0.000 0.449 256 A N 0.604 123.564 122.820 0.233 0.000 1.902 256 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 256 A C 2.115 179.880 177.584 0.301 0.000 1.181 256 A CA 1.098 53.273 52.037 0.231 0.000 0.623 256 A CB -1.024 18.082 19.000 0.177 0.000 0.818 256 A HN 0.227 nan 8.150 nan 0.000 0.443 257 F N 1.191 121.248 119.950 0.178 0.000 2.065 257 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 257 F C 2.192 178.129 175.800 0.228 0.000 1.112 257 F CA 2.361 60.497 58.000 0.227 0.000 1.212 257 F CB -0.419 38.638 39.000 0.096 0.000 0.975 257 F HN 0.392 nan 8.300 nan 0.000 0.476 258 E N -1.148 119.135 120.200 0.138 0.000 2.110 258 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 258 E C 2.209 178.753 176.600 -0.094 0.000 0.988 258 E CA 1.289 57.665 56.400 -0.041 0.000 0.804 258 E CB -0.466 29.251 29.700 0.030 0.000 0.745 258 E HN 0.572 nan 8.360 nan 0.000 0.458 259 H N 0.404 119.462 119.070 -0.020 0.000 2.321 259 H HA -0.084 4.472 4.556 -0.000 0.000 0.300 259 H C 2.292 177.557 175.328 -0.105 0.000 1.087 259 H CA 1.289 57.316 56.048 -0.036 0.000 1.319 259 H CB -0.009 29.753 29.762 0.000 0.000 1.379 259 H HN 0.172 nan 8.280 nan 0.000 0.501 260 I N 0.542 121.123 120.570 0.018 0.000 2.226 260 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 260 I C 2.714 178.642 176.117 -0.315 0.000 1.100 260 I CA 0.604 61.804 61.300 -0.167 0.000 1.374 260 I CB -0.234 37.666 38.000 -0.167 0.000 1.057 260 I HN 0.170 nan 8.210 nan 0.000 0.413 261 L N 0.096 121.152 121.223 -0.278 0.000 2.079 261 L HA -0.294 4.046 4.340 -0.000 0.000 0.210 261 L C 2.456 179.154 176.870 -0.287 0.000 1.081 261 L CA 1.582 56.245 54.840 -0.295 0.000 0.752 261 L CB -0.385 41.462 42.059 -0.353 0.000 0.896 261 L HN 0.453 nan 8.230 nan 0.000 0.433 262 C N -0.608 118.542 119.300 -0.250 0.000 2.472 262 C HA 0.128 4.588 4.460 -0.000 0.000 0.278 262 C C 1.816 176.662 174.990 -0.241 0.000 1.447 262 C CA 0.713 59.630 59.018 -0.168 0.000 1.773 262 C CB -0.750 26.924 27.740 -0.110 0.000 1.793 262 C HN 0.868 nan 8.230 nan 0.000 0.544 263 G N -0.850 107.675 108.800 -0.458 0.000 2.485 263 G HA2 0.102 4.062 3.960 -0.000 0.000 0.181 263 G HA3 0.102 4.062 3.960 -0.000 0.000 0.181 263 G C 0.206 174.915 174.900 -0.319 0.000 0.999 263 G CA 0.006 44.627 45.100 -0.797 0.000 0.721 263 G HN 0.746 nan 8.290 nan 0.000 0.486 264 A N 0.855 123.589 122.820 -0.143 0.000 2.546 264 A HA 0.595 4.915 4.320 -0.000 0.000 0.243 264 A C 1.453 178.974 177.584 -0.106 0.000 1.063 264 A CA 1.442 53.447 52.037 -0.053 0.000 0.757 264 A CB 0.411 19.423 19.000 0.021 0.000 0.991 264 A HN 0.835 nan 8.150 nan 0.000 0.503 265 S N 0.504 116.163 115.700 -0.068 0.000 2.478 265 S HA 0.172 4.642 4.470 -0.000 0.000 0.222 265 S C 0.424 174.967 174.600 -0.095 0.000 1.008 265 S CA 1.049 59.207 58.200 -0.069 0.000 0.928 265 S CB -0.226 62.970 63.200 -0.007 0.000 0.781 265 S HN 0.812 nan 8.310 nan 0.000 0.518 266 M N 0.800 120.318 119.600 -0.136 0.000 2.470 266 M HA 0.524 5.004 4.480 -0.000 0.000 0.285 266 M C -2.246 173.934 176.300 -0.199 0.000 1.213 266 M CA -0.393 54.782 55.300 -0.208 0.000 0.901 266 M CB 1.855 34.238 32.600 -0.362 0.000 1.718 266 M HN -0.200 nan 8.290 nan 0.000 0.469 267 V N 3.827 123.633 119.914 -0.180 0.000 2.604 267 V HA 0.605 4.725 4.120 -0.000 0.000 0.305 267 V C -0.824 175.171 176.094 -0.164 0.000 1.043 267 V CA -0.600 61.590 62.300 -0.183 0.000 0.888 267 V CB 1.984 33.740 31.823 -0.111 0.000 0.995 267 V HN 0.852 nan 8.190 nan 0.000 0.429 268 Q N 3.782 123.469 119.800 -0.189 0.000 2.345 268 Q HA 0.704 5.044 4.340 -0.000 0.000 0.268 268 Q C -1.342 174.625 176.000 -0.056 0.000 1.054 268 Q CA -0.720 55.019 55.803 -0.108 0.000 0.835 268 Q CB 3.197 31.846 28.738 -0.148 0.000 1.339 268 Q HN 0.619 nan 8.270 nan 0.000 0.447 269 I N 0.716 121.304 120.570 0.029 0.000 2.418 269 I HA 0.375 4.545 4.170 -0.000 0.000 0.287 269 I C 0.459 176.599 176.117 0.038 0.000 1.008 269 I CA -0.418 60.890 61.300 0.013 0.000 1.104 269 I CB 1.824 39.804 38.000 -0.034 0.000 1.264 269 I HN 0.837 nan 8.210 nan 0.000 0.438 270 G N 2.881 111.708 108.800 0.045 0.000 2.534 270 G HA2 0.007 3.967 3.960 -0.000 0.000 0.224 270 G HA3 0.007 3.967 3.960 -0.000 0.000 0.224 270 G C 1.061 176.030 174.900 0.115 0.000 1.822 270 G CA 0.522 45.673 45.100 0.084 0.000 0.805 270 G HN 0.459 nan 8.290 nan 0.000 0.649 271 T N 2.186 116.811 114.554 0.118 0.000 2.624 271 T HA -0.174 4.175 4.350 -0.000 0.000 0.268 271 T C 2.688 177.475 174.700 0.144 0.000 1.041 271 T CA 2.298 64.490 62.100 0.154 0.000 1.159 271 T CB -0.573 68.365 68.868 0.116 0.000 0.863 271 T HN 0.406 nan 8.240 nan 0.000 0.434 272 A N 0.928 123.788 122.820 0.068 0.000 1.933 272 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 272 A C 2.252 179.824 177.584 -0.020 0.000 1.175 272 A CA 1.364 53.414 52.037 0.021 0.000 0.628 272 A CB -0.732 18.256 19.000 -0.020 0.000 0.814 272 A HN 0.423 nan 8.150 nan 0.000 0.444 273 L N -0.772 120.421 121.223 -0.049 0.000 2.046 273 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 273 L C 2.243 179.105 176.870 -0.013 0.000 1.077 273 L CA 2.805 57.569 54.840 -0.126 0.000 0.747 273 L CB -0.987 40.994 42.059 -0.131 0.000 0.896 273 L HN 0.611 nan 8.230 nan 0.000 0.432 274 H N -1.054 118.017 119.070 0.002 0.000 2.387 274 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 274 H C 2.157 177.491 175.328 0.010 0.000 1.099 274 H CA 2.239 58.295 56.048 0.014 0.000 1.315 274 H CB 0.213 29.975 29.762 0.000 0.000 1.380 274 H HN 0.550 nan 8.280 nan 0.000 0.513 275 Q N -0.836 119.068 119.800 0.173 0.000 2.250 275 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 275 Q C 1.884 177.900 176.000 0.025 0.000 0.941 275 Q CA 1.208 57.086 55.803 0.125 0.000 0.872 275 Q CB 0.431 29.247 28.738 0.130 0.000 0.965 275 Q HN 0.573 nan 8.270 nan 0.000 0.480 276 E N -0.554 119.631 120.200 -0.026 0.000 2.447 276 E HA 0.156 4.506 4.350 -0.000 0.000 0.204 276 E C 0.217 176.754 176.600 -0.105 0.000 0.977 276 E CA 0.436 56.798 56.400 -0.063 0.000 0.950 276 E CB 0.611 30.259 29.700 -0.086 0.000 0.975 276 E HN 0.273 nan 8.360 nan 0.000 0.496 277 G N 1.111 109.820 108.800 -0.152 0.000 2.829 277 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.628 277 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.628 277 G C -2.019 172.675 174.900 -0.343 0.000 1.412 277 G CA -0.375 44.576 45.100 -0.248 0.000 0.864 277 G HN 0.074 nan 8.290 nan 0.000 0.544 278 P HA -0.128 nan 4.420 nan 0.000 0.222 278 P C 1.883 179.147 177.300 -0.060 0.000 1.142 278 P CA 1.836 64.806 63.100 -0.216 0.000 0.788 278 P CB -0.062 31.548 31.700 -0.150 0.000 0.767 279 Q N -0.419 119.326 119.800 -0.092 0.000 2.291 279 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 279 Q C 2.029 177.984 176.000 -0.074 0.000 0.976 279 Q CA 1.026 56.807 55.803 -0.036 0.000 0.875 279 Q CB -1.149 27.567 28.738 -0.035 0.000 0.927 279 Q HN 0.270 nan 8.270 nan 0.000 0.450 280 I N 0.247 120.687 120.570 -0.218 0.000 2.361 280 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 280 I C 1.230 177.202 176.117 -0.242 0.000 1.133 280 I CA 0.909 62.045 61.300 -0.274 0.000 1.413 280 I CB 0.005 37.757 38.000 -0.414 0.000 1.073 280 I HN 0.115 nan 8.210 nan 0.000 0.424 281 F N 1.185 121.123 119.950 -0.021 0.000 2.102 281 F HA -0.239 4.287 4.527 -0.000 0.000 0.298 281 F C 2.516 178.322 175.800 0.011 0.000 1.105 281 F CA 1.775 59.773 58.000 -0.004 0.000 1.239 281 F CB -1.025 37.974 39.000 -0.002 0.000 0.991 281 F HN -0.027 nan 8.300 nan 0.000 0.474 282 K N 0.701 121.211 120.400 0.184 0.000 2.020 282 K HA -0.277 4.043 4.320 -0.000 0.000 0.212 282 K C 2.434 179.078 176.600 0.072 0.000 1.050 282 K CA 1.952 58.306 56.287 0.111 0.000 0.929 282 K CB -0.231 32.318 32.500 0.082 0.000 0.714 282 K HN 0.141 nan 8.250 nan 0.000 0.443 283 R N 0.653 121.176 120.500 0.038 0.000 2.082 283 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 283 R C 2.347 178.664 176.300 0.028 0.000 1.136 283 R CA 2.069 58.180 56.100 0.018 0.000 0.935 283 R CB -0.392 29.902 30.300 -0.010 0.000 0.842 283 R HN 0.296 nan 8.270 nan 0.000 0.430 284 I N 0.562 121.149 120.570 0.028 0.000 2.286 284 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 284 I C 2.096 178.262 176.117 0.082 0.000 1.115 284 I CA 1.530 62.858 61.300 0.046 0.000 1.392 284 I CB -0.362 37.660 38.000 0.037 0.000 1.065 284 I HN 0.336 nan 8.210 nan 0.000 0.418 285 T N 0.550 115.168 114.554 0.107 0.000 2.708 285 T HA -0.249 4.101 4.350 -0.000 0.000 0.266 285 T C 1.938 176.690 174.700 0.086 0.000 1.037 285 T CA 1.561 63.729 62.100 0.113 0.000 1.146 285 T CB -0.193 68.749 68.868 0.123 0.000 0.865 285 T HN 0.321 nan 8.240 nan 0.000 0.435 286 K N 1.041 121.481 120.400 0.066 0.000 2.009 286 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 286 K C 2.214 178.831 176.600 0.028 0.000 1.049 286 K CA 1.708 58.022 56.287 0.044 0.000 0.929 286 K CB -0.095 32.425 32.500 0.033 0.000 0.714 286 K HN 0.412 nan 8.250 nan 0.000 0.440 287 E N 0.651 120.865 120.200 0.025 0.000 2.118 287 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 287 E C 1.012 177.613 176.600 0.001 0.000 0.992 287 E CA 0.488 56.891 56.400 0.005 0.000 0.804 287 E CB -0.176 29.528 29.700 0.008 0.000 0.741 287 E HN 0.184 nan 8.360 nan 0.000 0.458 291 I N 1.003 121.454 120.570 -0.198 0.000 2.226 291 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 291 I C 2.702 178.600 176.117 -0.365 0.000 1.100 291 I CA 1.973 63.048 61.300 -0.375 0.000 1.374 291 I CB -0.294 37.319 38.000 -0.646 0.000 1.057 291 I HN 0.413 nan 8.210 nan 0.000 0.413 292 M N -0.224 119.250 119.600 -0.210 0.000 2.117 292 M HA -0.182 4.298 4.480 -0.000 0.000 0.262 292 M C 2.379 178.606 176.300 -0.122 0.000 1.065 292 M CA 1.952 57.198 55.300 -0.089 0.000 1.114 292 M CB -0.705 31.953 32.600 0.096 0.000 1.361 292 M HN 0.229 nan 8.290 nan 0.000 0.408 293 T N -0.035 114.463 114.554 -0.092 0.000 2.652 293 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 293 T C 1.627 176.242 174.700 -0.141 0.000 1.039 293 T CA 1.781 63.830 62.100 -0.084 0.000 1.153 293 T CB -0.400 68.435 68.868 -0.055 0.000 0.863 293 T HN 0.506 nan 8.240 nan 0.000 0.428 294 E N 0.429 120.527 120.200 -0.169 0.000 2.171 294 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 294 E C 1.882 178.332 176.600 -0.250 0.000 0.997 294 E CA 1.238 57.527 56.400 -0.185 0.000 0.810 294 E CB 0.021 29.608 29.700 -0.189 0.000 0.738 294 E HN 0.150 nan 8.360 nan 0.000 0.467 295 K N -1.042 119.131 120.400 -0.380 0.000 2.379 295 K HA 0.115 4.435 4.320 -0.000 0.000 0.194 295 K C 0.779 177.006 176.600 -0.623 0.000 1.031 295 K CA 0.792 56.717 56.287 -0.603 0.000 1.037 295 K CB 0.612 32.513 32.500 -0.999 0.000 0.824 295 K HN 0.282 nan 8.250 nan 0.000 0.516 296 G N 0.126 108.705 108.800 -0.369 0.000 2.137 296 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.237 296 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.237 296 G C -0.591 174.282 174.900 -0.045 0.000 1.002 296 G CA -0.005 44.987 45.100 -0.181 0.000 0.702 296 G HN 0.122 nan 8.290 nan 0.000 0.515 297 Y N 0.293 120.606 120.300 0.021 0.000 2.299 297 Y HA 0.526 5.076 4.550 -0.000 0.000 0.326 297 Y C 1.434 177.392 175.900 0.096 0.000 1.164 297 Y CA -0.735 57.418 58.100 0.088 0.000 1.234 297 Y CB 0.945 39.468 38.460 0.104 0.000 1.219 297 Y HN 0.299 nan 8.280 nan 0.000 0.497 298 E N 0.295 120.669 120.200 0.290 0.000 2.364 298 E HA 0.077 4.427 4.350 -0.000 0.000 0.203 298 E C 0.011 176.716 176.600 0.175 0.000 0.888 298 E CA 0.621 57.128 56.400 0.179 0.000 0.989 298 E CB 0.660 30.432 29.700 0.120 0.000 0.985 298 E HN 0.696 nan 8.360 nan 0.000 0.499 299 T N -2.880 111.793 114.554 0.198 0.000 2.883 299 T HA 0.335 4.684 4.350 -0.000 0.000 0.296 299 T C 0.977 175.783 174.700 0.177 0.000 1.117 299 T CA -0.801 61.394 62.100 0.159 0.000 1.006 299 T CB 1.111 70.030 68.868 0.084 0.000 1.191 299 T HN -0.127 nan 8.240 nan 0.000 0.508 300 L N 0.415 121.682 121.223 0.075 0.000 2.079 300 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 300 L C 2.844 179.490 176.870 -0.373 0.000 1.081 300 L CA 1.994 56.703 54.840 -0.219 0.000 0.752 300 L CB -0.720 41.212 42.059 -0.213 0.000 0.896 300 L HN 0.921 nan 8.230 nan 0.000 0.433 301 E N 0.447 120.556 120.200 -0.151 0.000 2.219 301 E HA -0.267 4.082 4.350 -0.000 0.000 0.198 301 E C 1.327 177.852 176.600 -0.123 0.000 0.998 301 E CA 1.372 57.697 56.400 -0.126 0.000 0.818 301 E CB 0.086 29.763 29.700 -0.038 0.000 0.741 301 E HN 0.479 nan 8.360 nan 0.000 0.477 302 D N -0.704 119.655 120.400 -0.068 0.000 2.264 302 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 302 D C 1.249 177.413 176.300 -0.226 0.000 0.966 302 D CA 0.955 54.921 54.000 -0.057 0.000 0.864 302 D CB 0.021 40.868 40.800 0.078 0.000 0.933 302 D HN 0.442 nan 8.370 nan 0.000 0.499 303 F N -1.528 118.131 119.950 -0.484 0.000 2.925 303 F HA 0.336 4.863 4.527 -0.000 0.000 0.355 303 F C 0.419 176.030 175.800 -0.315 0.000 1.073 303 F CA -0.857 56.838 58.000 -0.508 0.000 1.127 303 F CB -0.294 38.228 39.000 -0.797 0.000 1.123 303 F HN -0.382 nan 8.300 nan 0.000 0.551 304 R N 2.015 122.050 120.500 -0.774 0.000 2.480 304 R HA 0.353 4.693 4.340 -0.000 0.000 0.303 304 R C 1.326 177.394 176.300 -0.386 0.000 0.985 304 R CA 1.462 57.186 56.100 -0.627 0.000 1.051 304 R CB -0.160 29.841 30.300 -0.499 0.000 0.935 304 R HN 0.793 nan 8.270 nan 0.000 0.410 305 G N 3.871 112.396 108.800 -0.459 0.000 2.162 305 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 305 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 305 G C 0.317 175.180 174.900 -0.061 0.000 0.976 305 G CA 0.310 45.112 45.100 -0.497 0.000 0.655 305 G HN 0.594 nan 8.290 nan 0.000 0.533 306 K N -0.201 120.151 120.400 -0.080 0.000 2.500 306 K HA 0.322 4.642 4.320 -0.000 0.000 0.206 306 K C 0.991 177.595 176.600 0.007 0.000 1.034 306 K CA -0.626 55.666 56.287 0.010 0.000 1.179 306 K CB 0.221 32.728 32.500 0.011 0.000 0.884 306 K HN 0.511 nan 8.250 nan 0.000 0.493 307 L N 2.023 123.217 121.223 -0.049 0.000 2.559 307 L HA -0.082 4.258 4.340 -0.000 0.000 0.282 307 L C -0.547 176.309 176.870 -0.023 0.000 1.232 307 L CA 0.629 55.409 54.840 -0.099 0.000 0.885 307 L CB -0.063 41.809 42.059 -0.311 0.000 1.131 307 L HN 0.157 nan 8.230 nan 0.000 0.498 308 N N 3.538 122.232 118.700 -0.010 0.000 2.430 308 N HA 0.668 5.407 4.740 -0.000 0.000 0.292 308 N C -0.409 175.107 175.510 0.010 0.000 1.051 308 N CA -0.268 52.795 53.050 0.021 0.000 0.917 308 N CB 1.369 39.879 38.487 0.037 0.000 1.164 308 N HN 0.916 nan 8.380 nan 0.000 0.484 309 A N 2.027 124.864 122.820 0.029 0.000 2.327 309 A HA 0.324 4.644 4.320 -0.000 0.000 0.255 309 A C 0.306 177.904 177.584 0.023 0.000 1.099 309 A CA -0.263 51.789 52.037 0.026 0.000 0.801 309 A CB 0.237 19.259 19.000 0.037 0.000 1.062 309 A HN 0.636 nan 8.150 nan 0.000 0.496 310 M N 0.883 120.495 119.600 0.020 0.000 2.242 310 M HA 0.342 4.822 4.480 -0.000 0.000 0.344 310 M C 0.977 177.289 176.300 0.020 0.000 1.140 310 M CA -0.072 55.239 55.300 0.019 0.000 1.160 310 M CB 0.866 33.476 32.600 0.017 0.000 1.491 310 M HN 0.874 nan 8.290 nan 0.000 0.459 311 A N 0.000 122.832 122.820 0.020 0.000 2.254 311 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 311 A CA 0.000 52.048 52.037 0.019 0.000 0.836 311 A CB 0.000 19.011 19.000 0.018 0.000 0.831 311 A HN 0.000 nan 8.150 nan 0.000 0.486