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 3kl3_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASDVTVNVSA EKQVIRGFGG MNHPAWAGDL TAAQRETAFG NGQNQLGFSI DATA SEQUENCE LRIHVDENRN NWYKEVETAK SAVKHGAIVF ASPWNPPSDM VETFNRNGDT DATA SEQUENCE SAKRLKYNKY AAYAQHLNDF VTFMKNNGVN LYAISVQNEP DYAHEWTWWT DATA SEQUENCE PQEILRFMRE NAGSINARVI APESFQYLKN LSDPILNDPQ ALANMDILGT DATA SEQUENCE HLYGTQVSQF PYPLFKQKGA GKDLWMTEVY YPNSDTNSAD RWPEALDVSQ DATA SEQUENCE HIHNAMVEGD FQAYVWWYIR RSYGPMKEDG TISKRGYNMA HFSKFVRPGY DATA SEQUENCE VRIDATKNPN ANVYVSAYKG DNKVVIVAIN KSNTGVNQNF VLQNGSASNV DATA SEQUENCE SRWITSSSSN LQPGTNLTVS GNHFWAHLPA QSVTTFVVN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.556 177.584 -0.046 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 19.017 19.000 0.028 0.000 0.831 3 S N -0.269 115.372 115.700 -0.099 0.000 2.611 3 S HA 0.528 4.998 4.470 -0.000 0.000 0.268 3 S C -2.223 172.198 174.600 -0.299 0.000 1.156 3 S CA -0.686 57.416 58.200 -0.164 0.000 0.817 3 S CB 1.372 64.476 63.200 -0.160 0.000 1.122 3 S HN 0.631 nan 8.310 nan 0.000 0.466 4 D N 1.224 121.444 120.400 -0.300 0.000 2.339 4 D HA 0.413 5.053 4.640 -0.000 0.000 0.245 4 D C -0.552 175.518 176.300 -0.384 0.000 1.115 4 D CA 0.053 53.816 54.000 -0.396 0.000 0.917 4 D CB 0.854 41.475 40.800 -0.298 0.000 1.192 4 D HN 0.140 nan 8.370 nan 0.000 0.428 5 V N 1.995 121.609 119.914 -0.500 0.000 2.384 5 V HA 0.256 4.376 4.120 -0.000 0.000 0.287 5 V C 0.217 176.175 176.094 -0.226 0.000 1.020 5 V CA -0.448 61.639 62.300 -0.354 0.000 0.850 5 V CB 1.744 33.293 31.823 -0.457 0.000 0.987 5 V HN 0.492 nan 8.190 nan 0.000 0.436 6 T N 5.001 119.478 114.554 -0.129 0.000 2.799 6 T HA 0.525 4.875 4.350 -0.000 0.000 0.286 6 T C -0.296 174.392 174.700 -0.021 0.000 0.973 6 T CA -0.273 61.781 62.100 -0.077 0.000 1.035 6 T CB 1.384 70.209 68.868 -0.072 0.000 0.932 6 T HN 0.339 nan 8.240 nan 0.000 0.469 7 V N 4.559 124.475 119.914 0.003 0.000 2.378 7 V HA 0.386 4.505 4.120 -0.000 0.000 0.288 7 V C 0.020 176.124 176.094 0.018 0.000 1.016 7 V CA -1.022 61.295 62.300 0.027 0.000 0.840 7 V CB 1.415 33.275 31.823 0.061 0.000 0.994 7 V HN 0.739 nan 8.190 nan 0.000 0.431 8 N N 4.211 122.918 118.700 0.011 0.000 2.589 8 N HA 0.199 4.939 4.740 -0.000 0.000 0.232 8 N C 0.799 176.318 175.510 0.014 0.000 1.015 8 N CA -0.163 52.893 53.050 0.009 0.000 0.931 8 N CB 1.719 40.208 38.487 0.003 0.000 1.150 8 N HN 0.369 nan 8.380 nan 0.000 0.512 9 V N 2.100 122.026 119.914 0.020 0.000 2.688 9 V HA -0.160 3.960 4.120 -0.000 0.000 0.256 9 V C 1.719 177.824 176.094 0.017 0.000 1.084 9 V CA 1.556 63.869 62.300 0.022 0.000 1.103 9 V CB -0.360 31.478 31.823 0.025 0.000 0.688 9 V HN 0.562 nan 8.190 nan 0.000 0.480 10 S N -0.563 115.146 115.700 0.014 0.000 2.524 10 S HA 0.329 4.799 4.470 -0.000 0.000 0.216 10 S C 1.131 175.739 174.600 0.012 0.000 0.987 10 S CA 0.474 58.681 58.200 0.013 0.000 0.909 10 S CB 0.153 63.359 63.200 0.010 0.000 0.781 10 S HN 0.546 nan 8.310 nan 0.000 0.521 11 A N 2.368 125.195 122.820 0.011 0.000 2.774 11 A HA 0.387 4.707 4.320 -0.000 0.000 0.326 11 A C -0.064 177.528 177.584 0.014 0.000 1.478 11 A CA -0.498 51.545 52.037 0.010 0.000 1.099 11 A CB -0.013 18.991 19.000 0.006 0.000 1.148 11 A HN 0.336 nan 8.150 nan 0.000 0.519 12 E N 1.916 122.128 120.200 0.020 0.000 2.331 12 E HA 0.282 4.632 4.350 -0.000 0.000 0.272 12 E C 0.066 176.687 176.600 0.034 0.000 1.036 12 E CA -0.479 55.940 56.400 0.031 0.000 0.864 12 E CB 1.235 30.956 29.700 0.036 0.000 1.035 12 E HN 0.482 nan 8.360 nan 0.000 0.408 13 K N 1.334 121.762 120.400 0.047 0.000 2.367 13 K HA 0.136 4.456 4.320 -0.000 0.000 0.260 13 K C 0.247 176.893 176.600 0.077 0.000 0.980 13 K CA -0.475 55.844 56.287 0.053 0.000 1.412 13 K CB -0.371 32.158 32.500 0.048 0.000 2.934 13 K HN 0.517 nan 8.250 nan 0.000 0.985 14 Q N 1.825 121.683 119.800 0.096 0.000 2.340 14 Q HA 0.186 4.526 4.340 -0.000 0.000 0.249 14 Q C -0.316 175.767 176.000 0.138 0.000 0.957 14 Q CA -0.232 55.638 55.803 0.111 0.000 0.882 14 Q CB 0.702 29.506 28.738 0.111 0.000 1.235 14 Q HN 0.143 nan 8.270 nan 0.000 0.439 15 V N 3.563 123.553 119.914 0.126 0.000 2.555 15 V HA 0.112 4.232 4.120 -0.000 0.000 0.286 15 V C 0.526 176.685 176.094 0.107 0.000 1.044 15 V CA -0.586 61.794 62.300 0.133 0.000 1.026 15 V CB 0.621 32.515 31.823 0.119 0.000 0.981 15 V HN 0.659 nan 8.190 nan 0.000 0.480 16 I N 6.223 126.857 120.570 0.106 0.000 2.395 16 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 16 I C 1.169 177.222 176.117 -0.108 0.000 1.023 16 I CA -0.064 61.222 61.300 -0.023 0.000 1.350 16 I CB 1.245 39.243 38.000 -0.003 0.000 1.409 16 I HN 0.638 nan 8.210 nan 0.000 0.507 17 R N 3.599 123.933 120.500 -0.275 0.000 2.175 17 R HA 0.382 4.722 4.340 -0.000 0.000 0.202 17 R C 0.792 176.817 176.300 -0.460 0.000 1.018 17 R CA 0.279 56.176 56.100 -0.338 0.000 1.029 17 R CB 0.326 30.357 30.300 -0.450 0.000 0.959 17 R HN 0.896 nan 8.270 nan 0.000 0.480 18 G N -0.100 108.307 108.800 -0.655 0.000 2.368 18 G HA2 0.252 4.212 3.960 -0.000 0.000 0.302 18 G HA3 0.252 4.212 3.960 -0.000 0.000 0.302 18 G C -1.695 172.643 174.900 -0.937 0.000 1.329 18 G CA -1.020 43.707 45.100 -0.623 0.000 0.935 18 G HN -0.019 nan 8.290 nan 0.000 0.590 19 F N -0.147 119.692 119.950 -0.185 0.000 2.576 19 F HA 0.886 5.413 4.527 0.000 0.000 0.313 19 F C 0.864 176.465 175.800 -0.331 0.000 1.078 19 F CA 0.399 58.285 58.000 -0.189 0.000 0.921 19 F CB 2.452 41.393 39.000 -0.099 0.000 1.232 19 F HN 1.163 nan 8.300 nan 0.000 0.459 20 G N -0.003 108.570 108.800 -0.378 0.000 2.474 20 G HA2 0.616 4.576 3.960 -0.000 0.000 0.234 20 G HA3 0.616 4.576 3.960 -0.000 0.000 0.234 20 G C -1.124 173.388 174.900 -0.647 0.000 1.204 20 G CA -0.037 44.551 45.100 -0.852 0.000 0.939 20 G HN 1.106 nan 8.290 nan 0.000 0.491 21 G N -1.397 107.277 108.800 -0.210 0.000 2.548 21 G HA2 0.626 4.586 3.960 -0.000 0.000 0.301 21 G HA3 0.626 4.586 3.960 -0.000 0.000 0.301 21 G C -1.421 173.571 174.900 0.153 0.000 1.349 21 G CA -0.184 44.960 45.100 0.074 0.000 0.792 21 G HN 0.998 nan 8.290 nan 0.000 0.481 22 M N 0.805 120.506 119.600 0.169 0.000 2.264 22 M HA 0.632 5.112 4.480 -0.000 0.000 0.352 22 M C -0.575 175.782 176.300 0.096 0.000 1.173 22 M CA -0.714 54.643 55.300 0.095 0.000 1.075 22 M CB 1.325 33.932 32.600 0.012 0.000 1.621 22 M HN 0.542 nan 8.290 nan 0.000 0.457 23 N N 1.962 120.706 118.700 0.074 0.000 2.342 23 N HA 0.352 5.092 4.740 -0.000 0.000 0.293 23 N C -1.908 173.613 175.510 0.019 0.000 1.026 23 N CA -0.295 52.792 53.050 0.060 0.000 0.857 23 N CB 0.728 39.266 38.487 0.086 0.000 1.256 23 N HN 0.644 nan 8.380 nan 0.000 0.484 24 H N 4.621 123.625 119.070 -0.110 0.000 2.974 24 H HA 0.323 4.879 4.556 -0.000 0.000 0.285 24 H C -2.263 172.934 175.328 -0.218 0.000 1.227 24 H CA -1.758 54.159 56.048 -0.218 0.000 1.569 24 H CB 1.553 31.147 29.762 -0.280 0.000 1.648 24 H HN 0.530 nan 8.280 nan 0.000 0.521 25 P HA -0.102 nan 4.420 nan 0.000 0.215 25 P C 1.331 178.656 177.300 0.041 0.000 1.153 25 P CA 1.843 64.947 63.100 0.006 0.000 0.853 25 P CB 0.332 32.021 31.700 -0.019 0.000 0.788 26 A N -1.538 121.336 122.820 0.090 0.000 1.898 26 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 26 A C 1.836 179.518 177.584 0.164 0.000 1.181 26 A CA 1.312 53.401 52.037 0.086 0.000 0.620 26 A CB -1.541 17.473 19.000 0.024 0.000 0.819 26 A HN 0.196 nan 8.150 nan 0.000 0.442 27 W N -1.774 119.410 121.300 -0.193 0.000 2.640 27 W HA 0.468 5.128 4.660 -0.000 0.000 0.271 27 W C 2.307 178.629 176.519 -0.328 0.000 1.218 27 W CA 0.379 57.527 57.345 -0.328 0.000 1.382 27 W CB -0.567 28.559 29.460 -0.555 0.000 1.067 27 W HN 0.375 nan 8.180 nan 0.000 0.590 28 A N -0.671 122.024 122.820 -0.209 0.000 2.259 28 A HA 0.555 4.875 4.320 -0.000 0.000 0.213 28 A C 1.051 178.490 177.584 -0.242 0.000 1.209 28 A CA 0.838 52.609 52.037 -0.443 0.000 0.910 28 A CB -0.364 18.004 19.000 -1.054 0.000 0.946 28 A HN 0.374 nan 8.150 nan 0.000 0.497 29 G N 0.165 108.888 108.800 -0.129 0.000 2.879 29 G HA2 0.026 3.986 3.960 -0.000 0.000 0.686 29 G HA3 0.026 3.986 3.960 -0.000 0.000 0.686 29 G C -0.811 174.044 174.900 -0.076 0.000 1.115 29 G CA -0.140 44.913 45.100 -0.077 0.000 0.770 29 G HN 0.392 nan 8.290 nan 0.000 0.601 30 D N 0.265 120.643 120.400 -0.037 0.000 2.400 30 D HA 0.279 4.919 4.640 -0.000 0.000 0.238 30 D C 1.484 177.770 176.300 -0.023 0.000 1.157 30 D CA -0.089 53.899 54.000 -0.020 0.000 0.889 30 D CB 0.470 41.270 40.800 -0.000 0.000 1.199 30 D HN 0.511 nan 8.370 nan 0.000 0.436 31 L N 1.878 123.099 121.223 -0.005 0.000 2.456 31 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 31 L C 1.356 178.229 176.870 0.005 0.000 1.189 31 L CA -0.328 54.509 54.840 -0.005 0.000 0.846 31 L CB 0.397 42.472 42.059 0.027 0.000 1.111 31 L HN 0.505 nan 8.230 nan 0.000 0.475 32 T N -0.569 113.980 114.554 -0.009 0.000 2.754 32 T HA 0.288 4.638 4.350 -0.000 0.000 0.286 32 T C 1.253 175.960 174.700 0.011 0.000 0.997 32 T CA -0.179 61.921 62.100 -0.000 0.000 0.982 32 T CB 1.287 70.147 68.868 -0.012 0.000 1.027 32 T HN 0.644 nan 8.240 nan 0.000 0.529 33 A N 0.741 123.570 122.820 0.016 0.000 1.940 33 A HA 0.100 4.420 4.320 -0.000 0.000 0.219 33 A C 2.603 180.198 177.584 0.018 0.000 1.176 33 A CA 2.029 54.082 52.037 0.026 0.000 0.631 33 A CB -1.543 17.471 19.000 0.023 0.000 0.814 33 A HN 1.217 nan 8.150 nan 0.000 0.446 34 A N -1.035 121.783 122.820 -0.004 0.000 1.898 34 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 34 A C 2.079 179.634 177.584 -0.049 0.000 1.183 34 A CA 1.389 53.413 52.037 -0.022 0.000 0.622 34 A CB -0.462 18.520 19.000 -0.029 0.000 0.824 34 A HN 0.613 nan 8.150 nan 0.000 0.444 35 Q N -0.526 119.242 119.800 -0.054 0.000 2.170 35 Q HA -0.130 4.210 4.340 -0.000 0.000 0.203 35 Q C 2.261 178.202 176.000 -0.098 0.000 0.976 35 Q CA 1.339 57.087 55.803 -0.093 0.000 0.858 35 Q CB -0.135 28.554 28.738 -0.082 0.000 0.907 35 Q HN 0.600 nan 8.270 nan 0.000 0.433 36 R N 0.348 120.844 120.500 -0.006 0.000 2.073 36 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 36 R C 2.113 178.434 176.300 0.036 0.000 1.134 36 R CA 1.146 57.307 56.100 0.103 0.000 0.952 36 R CB -0.029 30.374 30.300 0.170 0.000 0.850 36 R HN 0.197 nan 8.270 nan 0.000 0.433 37 E N -0.025 120.167 120.200 -0.014 0.000 2.077 37 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 37 E C 2.056 178.522 176.600 -0.223 0.000 0.989 37 E CA 1.570 57.915 56.400 -0.092 0.000 0.800 37 E CB -0.394 29.299 29.700 -0.012 0.000 0.746 37 E HN 0.302 nan 8.360 nan 0.000 0.452 38 T N 1.299 115.724 114.554 -0.216 0.000 2.746 38 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 38 T C 1.926 176.352 174.700 -0.456 0.000 1.039 38 T CA 1.535 63.461 62.100 -0.291 0.000 1.142 38 T CB -0.192 68.522 68.868 -0.255 0.000 0.866 38 T HN 0.284 nan 8.240 nan 0.000 0.444 39 A N 0.521 123.021 122.820 -0.534 0.000 1.898 39 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 39 A C 1.668 178.642 177.584 -1.017 0.000 1.181 39 A CA 1.261 52.750 52.037 -0.914 0.000 0.620 39 A CB -0.533 17.853 19.000 -1.025 0.000 0.819 39 A HN 0.517 nan 8.150 nan 0.000 0.442 40 F N -0.686 119.061 119.950 -0.339 0.000 2.724 40 F HA 0.316 4.843 4.527 -0.000 0.000 0.306 40 F C 1.571 177.057 175.800 -0.524 0.000 1.100 40 F CA -0.415 57.391 58.000 -0.324 0.000 1.255 40 F CB -0.305 38.577 39.000 -0.197 0.000 1.072 40 F HN 0.195 nan 8.300 nan 0.000 0.589 41 G N 0.113 108.579 108.800 -0.556 0.000 2.569 41 G HA2 0.105 4.065 3.960 -0.000 0.000 0.249 41 G HA3 0.105 4.065 3.960 -0.000 0.000 0.249 41 G C 0.096 174.863 174.900 -0.220 0.000 1.216 41 G CA -0.165 44.704 45.100 -0.384 0.000 0.845 41 G HN 0.129 nan 8.290 nan 0.000 0.568 42 N N -0.121 118.499 118.700 -0.133 0.000 2.338 42 N HA 0.217 4.957 4.740 -0.000 0.000 0.251 42 N C 0.919 176.320 175.510 -0.182 0.000 1.199 42 N CA 0.102 53.042 53.050 -0.182 0.000 0.879 42 N CB 0.307 38.694 38.487 -0.167 0.000 1.159 42 N HN 0.590 nan 8.380 nan 0.000 0.514 43 G N -0.771 107.944 108.800 -0.142 0.000 2.510 43 G HA2 0.133 4.093 3.960 -0.000 0.000 0.280 43 G HA3 0.133 4.093 3.960 -0.000 0.000 0.280 43 G C -0.375 174.444 174.900 -0.134 0.000 1.386 43 G CA -0.406 44.625 45.100 -0.115 0.000 1.047 43 G HN 0.285 nan 8.290 nan 0.000 0.527 44 Q N -0.261 119.487 119.800 -0.087 0.000 2.337 44 Q HA 0.049 4.389 4.340 -0.000 0.000 0.270 44 Q C 0.060 176.022 176.000 -0.064 0.000 1.002 44 Q CA 0.530 56.296 55.803 -0.062 0.000 0.888 44 Q CB 0.116 28.843 28.738 -0.018 0.000 1.222 44 Q HN 0.625 nan 8.270 nan 0.000 0.400 45 N N 1.578 120.254 118.700 -0.040 0.000 2.725 45 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 45 N C -1.323 174.096 175.510 -0.152 0.000 1.103 45 N CA 0.703 53.729 53.050 -0.040 0.000 0.707 45 N CB -0.684 37.791 38.487 -0.020 0.000 1.043 45 N HN 0.541 nan 8.380 nan 0.000 0.553 46 Q N -0.437 119.238 119.800 -0.209 0.000 2.394 46 Q HA 0.465 4.804 4.340 -0.000 0.000 0.273 46 Q C 0.673 176.439 176.000 -0.390 0.000 1.089 46 Q CA -0.849 54.772 55.803 -0.302 0.000 0.812 46 Q CB 1.657 30.238 28.738 -0.262 0.000 1.353 46 Q HN 0.112 nan 8.270 nan 0.000 0.438 47 L N 0.884 121.780 121.223 -0.544 0.000 2.141 47 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 47 L C 1.171 177.763 176.870 -0.463 0.000 1.094 47 L CA 1.174 55.605 54.840 -0.681 0.000 0.763 47 L CB -0.257 40.998 42.059 -1.341 0.000 0.908 47 L HN 1.106 nan 8.230 nan 0.000 0.437 48 G N -0.558 108.021 108.800 -0.369 0.000 2.198 48 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 48 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 48 G C 0.123 175.059 174.900 0.060 0.000 1.025 48 G CA -0.403 44.594 45.100 -0.173 0.000 0.769 48 G HN 0.054 nan 8.290 nan 0.000 0.507 49 F N 1.137 121.024 119.950 -0.104 0.000 2.572 49 F HA 0.372 4.899 4.527 -0.000 0.000 0.370 49 F C 1.692 177.606 175.800 0.190 0.000 1.103 49 F CA -0.311 57.703 58.000 0.023 0.000 1.286 49 F CB 1.295 40.239 39.000 -0.093 0.000 1.105 49 F HN 0.276 nan 8.300 nan 0.000 0.583 50 S N 1.629 117.515 115.700 0.310 0.000 2.603 50 S HA 0.460 4.930 4.470 -0.000 0.000 0.232 50 S C -0.003 174.637 174.600 0.066 0.000 1.016 50 S CA -0.229 58.066 58.200 0.159 0.000 0.976 50 S CB -0.148 63.083 63.200 0.052 0.000 0.921 50 S HN 0.387 nan 8.310 nan 0.000 0.516 51 I N 1.682 122.315 120.570 0.106 0.000 2.582 51 I HA 0.539 4.709 4.170 -0.000 0.000 0.292 51 I C -1.591 174.660 176.117 0.223 0.000 1.066 51 I CA -1.095 60.244 61.300 0.065 0.000 1.053 51 I CB 2.395 40.337 38.000 -0.096 0.000 1.241 51 I HN 0.103 nan 8.210 nan 0.000 0.421 52 L N 6.293 127.631 121.223 0.191 0.000 2.356 52 L HA 0.572 4.912 4.340 -0.000 0.000 0.277 52 L C -0.629 176.275 176.870 0.058 0.000 0.996 52 L CA -0.192 54.764 54.840 0.195 0.000 0.822 52 L CB 1.592 43.692 42.059 0.069 0.000 1.256 52 L HN 0.574 nan 8.230 nan 0.000 0.413 53 R N 5.578 126.049 120.500 -0.049 0.000 2.428 53 R HA 0.769 5.109 4.340 -0.000 0.000 0.294 53 R C -0.906 175.280 176.300 -0.190 0.000 1.000 53 R CA -0.561 55.296 56.100 -0.405 0.000 0.960 53 R CB 1.035 31.075 30.300 -0.432 0.000 1.076 53 R HN 0.861 nan 8.270 nan 0.000 0.475 54 I N -0.064 120.369 120.570 -0.228 0.000 3.145 54 I HA 0.457 4.627 4.170 -0.000 0.000 0.313 54 I C -0.794 175.263 176.117 -0.101 0.000 1.122 54 I CA -1.162 60.075 61.300 -0.104 0.000 0.987 54 I CB 2.184 40.157 38.000 -0.045 0.000 1.236 54 I HN 0.651 nan 8.210 nan 0.000 0.453 55 H N 2.424 121.316 119.070 -0.296 0.000 2.479 55 H HA 0.564 5.120 4.556 -0.000 0.000 0.335 55 H C -1.355 173.693 175.328 -0.466 0.000 1.142 55 H CA -0.973 54.894 56.048 -0.302 0.000 1.234 55 H CB 1.846 31.258 29.762 -0.584 0.000 1.503 55 H HN 0.502 nan 8.280 nan 0.000 0.510 56 V N 4.184 123.682 119.914 -0.693 0.000 2.356 56 V HA -0.020 4.100 4.120 -0.000 0.000 0.258 56 V C 0.916 176.722 176.094 -0.481 0.000 1.065 56 V CA -0.461 61.174 62.300 -1.108 0.000 0.935 56 V CB 0.179 31.386 31.823 -1.027 0.000 1.061 56 V HN 0.796 nan 8.190 nan 0.000 0.484 57 D N 3.379 123.485 120.400 -0.491 0.000 2.472 57 D HA -0.056 4.583 4.640 -0.000 0.000 0.237 57 D C 1.161 177.698 176.300 0.395 0.000 1.141 57 D CA 0.270 54.311 54.000 0.068 0.000 0.875 57 D CB 1.152 42.052 40.800 0.166 0.000 1.192 57 D HN 0.745 nan 8.370 nan 0.000 0.450 58 E N 2.167 122.553 120.200 0.311 0.000 2.118 58 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 58 E C 0.389 177.087 176.600 0.164 0.000 0.992 58 E CA 0.647 57.206 56.400 0.265 0.000 0.804 58 E CB 0.198 30.022 29.700 0.206 0.000 0.741 58 E HN 0.315 nan 8.360 nan 0.000 0.458 59 N N -0.165 118.590 118.700 0.092 0.000 2.424 59 N HA 0.029 4.769 4.740 -0.000 0.000 0.271 59 N C 0.143 175.459 175.510 -0.323 0.000 0.985 59 N CA -0.387 52.624 53.050 -0.066 0.000 0.921 59 N CB 0.993 39.467 38.487 -0.022 0.000 1.149 59 N HN 0.077 nan 8.380 nan 0.000 0.492 60 R N 2.586 122.706 120.500 -0.634 0.000 2.339 60 R HA 0.144 4.484 4.340 -0.000 0.000 0.199 60 R C 0.085 175.811 176.300 -0.955 0.000 1.018 60 R CA 0.749 55.924 56.100 -1.542 0.000 1.036 60 R CB -0.158 29.185 30.300 -1.595 0.000 0.899 60 R HN 0.374 nan 8.270 nan 0.000 0.473 61 N N 0.483 118.923 118.700 -0.433 0.000 2.422 61 N HA -0.006 4.734 4.740 -0.000 0.000 0.181 61 N C 0.363 175.900 175.510 0.046 0.000 1.080 61 N CA 0.338 53.292 53.050 -0.159 0.000 0.893 61 N CB 0.096 38.541 38.487 -0.070 0.000 0.973 61 N HN 0.327 nan 8.380 nan 0.000 0.456 62 N N 0.036 118.707 118.700 -0.047 0.000 2.415 62 N HA -0.037 4.702 4.740 -0.000 0.000 0.176 62 N C 1.287 176.802 175.510 0.009 0.000 1.042 62 N CA 0.182 53.236 53.050 0.007 0.000 0.902 62 N CB -0.122 38.385 38.487 0.033 0.000 0.986 62 N HN 0.257 nan 8.380 nan 0.000 0.447 63 W N 1.926 123.152 121.300 -0.123 0.000 2.313 63 W HA -0.213 4.447 4.660 -0.000 0.000 0.293 63 W C 2.038 178.583 176.519 0.044 0.000 1.216 63 W CA 0.693 57.965 57.345 -0.121 0.000 1.223 63 W CB -1.557 27.642 29.460 -0.435 0.000 1.138 63 W HN 0.328 nan 8.180 nan 0.000 0.535 64 Y N 0.603 121.093 120.300 0.316 0.000 2.315 64 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 64 Y C 1.939 177.981 175.900 0.236 0.000 1.154 64 Y CA 1.706 60.036 58.100 0.384 0.000 1.229 64 Y CB -1.323 37.305 38.460 0.280 0.000 0.980 64 Y HN -0.094 nan 8.280 nan 0.000 0.540 65 K N 0.304 120.346 120.400 -0.597 0.000 2.280 65 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 65 K C 1.488 178.034 176.600 -0.090 0.000 1.047 65 K CA 1.289 57.325 56.287 -0.418 0.000 0.942 65 K CB -0.056 32.169 32.500 -0.458 0.000 0.739 65 K HN 0.425 nan 8.250 nan 0.000 0.457 66 E N 0.308 120.506 120.200 -0.003 0.000 2.442 66 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 66 E C 1.952 178.572 176.600 0.032 0.000 1.030 66 E CA 0.374 56.789 56.400 0.025 0.000 0.869 66 E CB 0.020 29.756 29.700 0.060 0.000 0.857 66 E HN 0.051 nan 8.360 nan 0.000 0.505 67 V N 1.324 121.275 119.914 0.061 0.000 2.307 67 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 67 V C 2.395 178.492 176.094 0.006 0.000 1.045 67 V CA 1.883 64.197 62.300 0.024 0.000 1.024 67 V CB -0.318 31.531 31.823 0.043 0.000 0.651 67 V HN 0.147 nan 8.190 nan 0.000 0.449 68 E N 0.302 120.521 120.200 0.032 0.000 2.058 68 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 68 E C 2.305 178.915 176.600 0.017 0.000 0.997 68 E CA 2.129 58.545 56.400 0.026 0.000 0.801 68 E CB -0.529 29.198 29.700 0.045 0.000 0.746 68 E HN 0.569 nan 8.360 nan 0.000 0.450 69 T N -0.017 114.552 114.554 0.025 0.000 2.821 69 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 69 T C 1.754 176.436 174.700 -0.031 0.000 1.046 69 T CA 1.140 63.263 62.100 0.037 0.000 1.139 69 T CB -0.332 68.581 68.868 0.075 0.000 0.871 69 T HN 0.301 nan 8.240 nan 0.000 0.454 70 A N 1.858 124.652 122.820 -0.044 0.000 1.902 70 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 70 A C 2.250 179.770 177.584 -0.107 0.000 1.181 70 A CA 1.441 53.425 52.037 -0.089 0.000 0.623 70 A CB -0.391 18.571 19.000 -0.063 0.000 0.818 70 A HN 0.428 nan 8.150 nan 0.000 0.443 71 K N -0.210 120.144 120.400 -0.076 0.000 2.057 71 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 71 K C 2.428 178.985 176.600 -0.072 0.000 1.049 71 K CA 1.466 57.709 56.287 -0.073 0.000 0.931 71 K CB -0.227 32.239 32.500 -0.055 0.000 0.714 71 K HN 0.511 nan 8.250 nan 0.000 0.440 72 S N 0.730 116.401 115.700 -0.049 0.000 2.399 72 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 72 S C 2.065 176.636 174.600 -0.047 0.000 1.022 72 S CA 1.156 59.360 58.200 0.006 0.000 0.983 72 S CB -0.118 63.134 63.200 0.087 0.000 0.803 72 S HN 0.337 nan 8.310 nan 0.000 0.480 73 A N 0.879 123.519 122.820 -0.300 0.000 1.872 73 A HA 0.092 4.412 4.320 -0.000 0.000 0.214 73 A C 2.383 179.816 177.584 -0.252 0.000 1.187 73 A CA 1.560 53.222 52.037 -0.624 0.000 0.614 73 A CB -1.072 17.389 19.000 -0.900 0.000 0.826 73 A HN 0.454 nan 8.150 nan 0.000 0.442 74 V N 0.601 120.417 119.914 -0.163 0.000 2.261 74 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 74 V C 2.535 178.586 176.094 -0.072 0.000 1.047 74 V CA 2.327 64.574 62.300 -0.088 0.000 1.015 74 V CB -0.694 31.086 31.823 -0.072 0.000 0.642 74 V HN 0.614 nan 8.190 nan 0.000 0.446 75 K N -0.648 119.696 120.400 -0.093 0.000 2.127 75 K HA -0.272 4.048 4.320 -0.000 0.000 0.212 75 K C 1.927 178.406 176.600 -0.202 0.000 1.050 75 K CA 2.036 58.235 56.287 -0.147 0.000 0.929 75 K CB -0.293 32.100 32.500 -0.179 0.000 0.715 75 K HN 0.579 nan 8.250 nan 0.000 0.457 76 H N -1.538 117.505 119.070 -0.044 0.000 2.539 76 H HA 0.060 4.616 4.556 -0.000 0.000 0.267 76 H C 1.205 176.529 175.328 -0.006 0.000 0.982 76 H CA 0.948 56.993 56.048 -0.006 0.000 1.146 76 H CB 0.706 30.499 29.762 0.052 0.000 1.382 76 H HN 0.609 nan 8.280 nan 0.000 0.577 77 G N 0.444 109.272 108.800 0.047 0.000 2.175 77 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 77 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 77 G C 0.549 175.465 174.900 0.026 0.000 0.982 77 G CA 0.149 45.269 45.100 0.034 0.000 0.641 77 G HN 0.647 nan 8.290 nan 0.000 0.527 78 A N 0.505 123.331 122.820 0.010 0.000 2.388 78 A HA 0.690 5.010 4.320 -0.000 0.000 0.257 78 A C 0.828 178.393 177.584 -0.032 0.000 1.095 78 A CA 0.165 52.193 52.037 -0.015 0.000 0.791 78 A CB 0.115 19.064 19.000 -0.086 0.000 1.029 78 A HN 1.633 nan 8.150 nan 0.000 0.489 79 I N 0.159 120.712 120.570 -0.028 0.000 2.532 79 I HA 0.649 4.819 4.170 -0.000 0.000 0.292 79 I C -0.652 175.512 176.117 0.078 0.000 1.014 79 I CA -0.701 60.607 61.300 0.014 0.000 1.340 79 I CB 1.253 39.177 38.000 -0.126 0.000 1.422 79 I HN 0.233 nan 8.210 nan 0.000 0.528 80 V N 6.106 126.111 119.914 0.151 0.000 2.555 80 V HA 0.558 4.678 4.120 -0.000 0.000 0.302 80 V C -0.304 175.995 176.094 0.341 0.000 1.038 80 V CA -0.450 61.949 62.300 0.165 0.000 0.887 80 V CB 1.207 33.061 31.823 0.051 0.000 0.991 80 V HN 0.775 nan 8.190 nan 0.000 0.434 81 F N 2.301 122.352 119.950 0.168 0.000 2.620 81 F HA 1.016 5.543 4.527 -0.000 0.000 0.320 81 F C -0.316 175.569 175.800 0.141 0.000 1.069 81 F CA -1.113 57.002 58.000 0.191 0.000 0.953 81 F CB 1.921 41.096 39.000 0.292 0.000 1.322 81 F HN 0.624 nan 8.300 nan 0.000 0.479 82 A N 1.418 124.261 122.820 0.039 0.000 2.393 82 A HA 0.776 5.096 4.320 -0.000 0.000 0.306 82 A C -1.404 176.132 177.584 -0.080 0.000 1.050 82 A CA -0.689 51.283 52.037 -0.109 0.000 0.724 82 A CB 1.410 20.408 19.000 -0.003 0.000 1.248 82 A HN 0.807 nan 8.150 nan 0.000 0.424 83 S N 2.992 118.628 115.700 -0.107 0.000 2.532 83 S HA 0.802 5.272 4.470 -0.000 0.000 0.299 83 S C -3.009 171.598 174.600 0.011 0.000 1.105 83 S CA -1.094 57.068 58.200 -0.063 0.000 1.018 83 S CB 2.067 65.214 63.200 -0.088 0.000 1.021 83 S HN 0.618 nan 8.310 nan 0.000 0.483 84 P HA 0.353 nan 4.420 nan 0.000 0.293 84 P C 0.001 177.356 177.300 0.091 0.000 1.291 84 P CA -0.742 62.428 63.100 0.116 0.000 0.867 84 P CB 1.182 32.943 31.700 0.102 0.000 1.074 85 W N 1.055 122.336 121.300 -0.032 0.000 2.630 85 W HA 0.119 4.779 4.660 0.000 0.000 0.275 85 W C 0.121 176.694 176.519 0.091 0.000 1.192 85 W CA 0.440 57.714 57.345 -0.118 0.000 1.410 85 W CB 0.363 29.756 29.460 -0.112 0.000 1.075 85 W HN 0.320 nan 8.180 nan 0.000 0.581 86 N N 0.001 118.945 118.700 0.408 0.000 2.225 86 N HA 0.283 5.023 4.740 -0.000 0.000 0.298 86 N C -2.736 172.955 175.510 0.302 0.000 1.076 86 N CA -1.344 51.899 53.050 0.322 0.000 0.792 86 N CB 1.970 40.644 38.487 0.311 0.000 1.498 86 N HN -0.384 nan 8.380 nan 0.000 0.474 87 P HA 0.253 nan 4.420 nan 0.000 0.273 87 P C -2.552 174.792 177.300 0.072 0.000 1.250 87 P CA -0.919 62.282 63.100 0.168 0.000 0.793 87 P CB -0.336 31.299 31.700 -0.108 0.000 1.011 88 P HA -0.041 nan 4.420 nan 0.000 0.268 88 P C 1.025 178.327 177.300 0.004 0.000 1.204 88 P CA 0.425 63.489 63.100 -0.061 0.000 0.768 88 P CB 0.093 31.696 31.700 -0.161 0.000 0.842 89 S N 2.893 118.612 115.700 0.030 0.000 2.381 89 S HA -0.303 4.167 4.470 -0.000 0.000 0.230 89 S C 1.368 175.987 174.600 0.032 0.000 1.052 89 S CA 1.988 60.214 58.200 0.043 0.000 1.068 89 S CB -1.363 61.866 63.200 0.049 0.000 0.918 89 S HN 0.630 nan 8.310 nan 0.000 0.448 90 D N 1.359 121.772 120.400 0.023 0.000 2.389 90 D HA -0.156 4.484 4.640 -0.000 0.000 0.221 90 D C 1.554 177.874 176.300 0.032 0.000 0.974 90 D CA 1.002 55.017 54.000 0.026 0.000 0.923 90 D CB -0.374 40.439 40.800 0.022 0.000 0.892 90 D HN 0.555 nan 8.370 nan 0.000 0.518 91 M N 0.316 119.934 119.600 0.030 0.000 2.333 91 M HA 0.149 4.629 4.480 -0.000 0.000 0.257 91 M C 0.009 176.316 176.300 0.012 0.000 1.078 91 M CA -0.030 55.293 55.300 0.037 0.000 1.005 91 M CB 1.712 34.343 32.600 0.052 0.000 1.444 91 M HN -0.215 nan 8.290 nan 0.000 0.496 92 V N 2.128 122.051 119.914 0.015 0.000 2.483 92 V HA 0.305 4.424 4.120 -0.000 0.000 0.295 92 V C -0.149 175.964 176.094 0.031 0.000 1.035 92 V CA -0.697 61.611 62.300 0.013 0.000 0.896 92 V CB 1.608 33.454 31.823 0.037 0.000 0.986 92 V HN 0.349 nan 8.190 nan 0.000 0.447 93 E N 1.824 122.045 120.200 0.035 0.000 2.336 93 E HA 0.669 5.019 4.350 -0.000 0.000 0.267 93 E C -0.641 176.030 176.600 0.119 0.000 0.906 93 E CA -0.864 55.568 56.400 0.053 0.000 0.781 93 E CB 2.038 31.751 29.700 0.021 0.000 1.261 93 E HN 0.617 nan 8.360 nan 0.000 0.436 94 T N -0.222 114.403 114.554 0.118 0.000 2.913 94 T HA 0.600 4.950 4.350 -0.000 0.000 0.287 94 T C -0.219 174.620 174.700 0.231 0.000 1.008 94 T CA -0.578 61.616 62.100 0.157 0.000 1.067 94 T CB 0.201 69.110 68.868 0.068 0.000 0.996 94 T HN 0.570 nan 8.240 nan 0.000 0.513 95 F N -0.153 119.774 119.950 -0.040 0.000 2.779 95 F HA 0.614 5.141 4.527 0.000 0.000 0.316 95 F C -1.156 174.596 175.800 -0.079 0.000 1.164 95 F CA -1.458 56.503 58.000 -0.065 0.000 0.924 95 F CB 1.304 40.259 39.000 -0.076 0.000 1.348 95 F HN 0.519 nan 8.300 nan 0.000 0.467 96 N N 2.224 120.769 118.700 -0.260 0.000 2.558 96 N HA 0.206 4.946 4.740 -0.000 0.000 0.233 96 N C -1.261 173.956 175.510 -0.489 0.000 1.038 96 N CA -0.340 52.493 53.050 -0.361 0.000 0.934 96 N CB 0.445 38.846 38.487 -0.142 0.000 1.175 96 N HN 0.754 nan 8.380 nan 0.000 0.512 97 R N 3.567 123.569 120.500 -0.830 0.000 2.287 97 R HA 0.167 4.507 4.340 -0.000 0.000 0.327 97 R C -0.515 175.539 176.300 -0.410 0.000 1.109 97 R CA -0.342 55.368 56.100 -0.651 0.000 1.013 97 R CB -0.270 29.441 30.300 -0.982 0.000 1.126 97 R HN 0.481 nan 8.270 nan 0.000 0.503 98 N N 3.305 121.858 118.700 -0.246 0.000 2.629 98 N HA -0.227 4.513 4.740 -0.000 0.000 0.278 98 N C 0.746 176.153 175.510 -0.173 0.000 1.102 98 N CA 1.540 54.485 53.050 -0.175 0.000 0.759 98 N CB -0.721 37.672 38.487 -0.156 0.000 0.911 98 N HN 1.084 nan 8.380 nan 0.000 0.553 99 G N 0.195 108.901 108.800 -0.156 0.000 2.708 99 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.229 99 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.229 99 G C -0.088 174.714 174.900 -0.163 0.000 1.236 99 G CA 0.648 45.667 45.100 -0.134 0.000 0.749 99 G HN 0.721 nan 8.290 nan 0.000 0.515 100 D N 1.655 121.928 120.400 -0.212 0.000 2.417 100 D HA 0.448 5.088 4.640 -0.000 0.000 0.250 100 D C 1.708 177.833 176.300 -0.291 0.000 1.166 100 D CA 1.127 54.991 54.000 -0.226 0.000 0.881 100 D CB 0.927 41.581 40.800 -0.243 0.000 1.164 100 D HN 0.560 nan 8.370 nan 0.000 0.467 101 T N -0.828 113.603 114.554 -0.205 0.000 3.040 101 T HA 0.030 4.380 4.350 -0.000 0.000 0.266 101 T C 1.502 176.121 174.700 -0.134 0.000 1.005 101 T CA 0.345 62.331 62.100 -0.189 0.000 0.906 101 T CB -0.189 68.609 68.868 -0.118 0.000 1.082 101 T HN 0.257 nan 8.240 nan 0.000 0.531 102 S N 1.433 117.068 115.700 -0.109 0.000 2.496 102 S HA 0.478 4.948 4.470 -0.000 0.000 0.224 102 S C 1.281 175.870 174.600 -0.017 0.000 0.996 102 S CA -0.021 58.153 58.200 -0.044 0.000 0.927 102 S CB -0.591 62.595 63.200 -0.023 0.000 0.774 102 S HN 0.784 nan 8.310 nan 0.000 0.524 103 A N 2.097 124.852 122.820 -0.108 0.000 2.584 103 A HA 0.257 4.577 4.320 -0.000 0.000 0.239 103 A C 0.230 177.927 177.584 0.189 0.000 1.043 103 A CA 0.171 52.184 52.037 -0.041 0.000 0.756 103 A CB -0.044 18.623 19.000 -0.556 0.000 0.963 103 A HN 0.587 nan 8.150 nan 0.000 0.511 104 K N 1.573 122.210 120.400 0.395 0.000 2.156 104 K HA 0.618 4.938 4.320 -0.000 0.000 0.254 104 K C 0.101 176.953 176.600 0.420 0.000 0.950 104 K CA -0.600 55.899 56.287 0.354 0.000 0.849 104 K CB 1.880 34.508 32.500 0.214 0.000 1.100 104 K HN 0.915 nan 8.250 nan 0.000 0.434 105 R N 0.804 121.412 120.500 0.181 0.000 2.831 105 R HA 0.467 4.806 4.340 -0.000 0.000 0.266 105 R C -1.467 174.701 176.300 -0.219 0.000 1.051 105 R CA -1.059 54.970 56.100 -0.119 0.000 0.943 105 R CB 0.445 30.502 30.300 -0.404 0.000 1.228 105 R HN 0.366 nan 8.270 nan 0.000 0.467 106 L N 1.411 122.355 121.223 -0.465 0.000 2.349 106 L HA 0.333 4.673 4.340 -0.000 0.000 0.275 106 L C -0.423 176.412 176.870 -0.058 0.000 1.115 106 L CA 0.038 54.657 54.840 -0.368 0.000 0.820 106 L CB 0.850 42.444 42.059 -0.775 0.000 1.135 106 L HN 0.517 nan 8.230 nan 0.000 0.445 107 K N 4.688 125.113 120.400 0.042 0.000 2.416 107 K HA -0.012 4.308 4.320 -0.000 0.000 0.283 107 K C 0.262 177.027 176.600 0.275 0.000 1.037 107 K CA -0.068 56.298 56.287 0.132 0.000 0.995 107 K CB 0.346 32.890 32.500 0.074 0.000 0.938 107 K HN 0.517 nan 8.250 nan 0.000 0.475 108 Y N 1.774 122.027 120.300 -0.079 0.000 2.446 108 Y HA -0.226 4.324 4.550 -0.000 0.000 0.287 108 Y C 1.741 177.519 175.900 -0.204 0.000 1.159 108 Y CA 1.204 59.146 58.100 -0.263 0.000 1.297 108 Y CB -0.453 37.859 38.460 -0.246 0.000 0.974 108 Y HN 0.647 nan 8.280 nan 0.000 0.557 109 N N -1.261 117.504 118.700 0.108 0.000 2.236 109 N HA -0.014 4.726 4.740 -0.000 0.000 0.196 109 N C 0.564 176.160 175.510 0.145 0.000 1.114 109 N CA 0.231 53.332 53.050 0.085 0.000 0.859 109 N CB 0.277 38.800 38.487 0.060 0.000 0.982 109 N HN 0.137 nan 8.380 nan 0.000 0.493 110 K N 0.092 120.629 120.400 0.227 0.000 2.414 110 K HA 0.151 4.471 4.320 -0.000 0.000 0.204 110 K C 0.463 177.314 176.600 0.419 0.000 1.026 110 K CA -0.504 55.940 56.287 0.262 0.000 1.108 110 K CB -0.170 32.445 32.500 0.191 0.000 0.855 110 K HN 0.049 nan 8.250 nan 0.000 0.517 111 Y N 1.798 122.229 120.300 0.218 0.000 2.128 111 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 111 Y C 2.462 178.591 175.900 0.383 0.000 1.154 111 Y CA 1.269 59.600 58.100 0.384 0.000 1.149 111 Y CB -0.758 37.882 38.460 0.300 0.000 0.976 111 Y HN 0.125 nan 8.280 nan 0.000 0.505 112 A N -0.225 122.814 122.820 0.365 0.000 1.902 112 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 112 A C 2.481 180.210 177.584 0.241 0.000 1.181 112 A CA 2.002 54.170 52.037 0.219 0.000 0.623 112 A CB -1.211 17.874 19.000 0.141 0.000 0.818 112 A HN 0.397 nan 8.150 nan 0.000 0.443 113 A N -1.787 121.194 122.820 0.268 0.000 1.930 113 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 113 A C 2.117 179.908 177.584 0.345 0.000 1.175 113 A CA 1.588 53.777 52.037 0.254 0.000 0.627 113 A CB -0.709 18.417 19.000 0.210 0.000 0.815 113 A HN 0.681 nan 8.150 nan 0.000 0.443 114 Y N 0.743 121.213 120.300 0.284 0.000 2.163 114 Y HA -0.063 4.487 4.550 -0.000 0.000 0.288 114 Y C 2.653 178.794 175.900 0.401 0.000 1.136 114 Y CA 0.967 59.266 58.100 0.332 0.000 1.147 114 Y CB -0.727 37.913 38.460 0.300 0.000 0.987 114 Y HN 0.302 nan 8.280 nan 0.000 0.509 115 A N 0.073 123.113 122.820 0.366 0.000 1.908 115 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 115 A C 2.284 179.932 177.584 0.107 0.000 1.181 115 A CA 2.053 54.210 52.037 0.201 0.000 0.627 115 A CB -0.954 18.108 19.000 0.102 0.000 0.818 115 A HN 0.661 nan 8.150 nan 0.000 0.445 116 Q N -1.540 118.356 119.800 0.159 0.000 2.119 116 Q HA -0.253 4.087 4.340 -0.000 0.000 0.201 116 Q C 1.989 178.107 176.000 0.198 0.000 0.972 116 Q CA 1.839 57.733 55.803 0.152 0.000 0.847 116 Q CB -0.220 28.613 28.738 0.158 0.000 0.903 116 Q HN 0.917 nan 8.270 nan 0.000 0.433 117 H N 0.134 119.289 119.070 0.141 0.000 2.353 117 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 117 H C 1.778 177.199 175.328 0.156 0.000 1.090 117 H CA 1.873 58.047 56.048 0.210 0.000 1.327 117 H CB -0.213 29.682 29.762 0.222 0.000 1.383 117 H HN 0.220 nan 8.280 nan 0.000 0.508 118 L N -0.077 121.057 121.223 -0.148 0.000 2.017 118 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 118 L C 2.459 179.272 176.870 -0.094 0.000 1.073 118 L CA 1.257 55.950 54.840 -0.244 0.000 0.745 118 L CB -0.577 41.326 42.059 -0.260 0.000 0.894 118 L HN 0.376 nan 8.230 nan 0.000 0.432 119 N N 0.193 118.882 118.700 -0.018 0.000 2.104 119 N HA -0.203 4.537 4.740 -0.000 0.000 0.190 119 N C 1.449 176.983 175.510 0.041 0.000 1.024 119 N CA 1.568 54.626 53.050 0.013 0.000 0.853 119 N CB -0.245 38.262 38.487 0.034 0.000 1.008 119 N HN 0.314 nan 8.380 nan 0.000 0.424 120 D N -0.188 120.278 120.400 0.109 0.000 2.178 120 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 120 D C 1.684 178.069 176.300 0.141 0.000 0.980 120 D CA 0.403 54.529 54.000 0.211 0.000 0.842 120 D CB -0.387 40.638 40.800 0.374 0.000 0.948 120 D HN 0.244 nan 8.370 nan 0.000 0.472 121 F N 1.165 120.899 119.950 -0.360 0.000 2.146 121 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 121 F C 2.132 177.715 175.800 -0.360 0.000 1.096 121 F CA 0.848 58.325 58.000 -0.872 0.000 1.275 121 F CB -0.141 38.090 39.000 -1.281 0.000 1.008 121 F HN -0.224 nan 8.300 nan 0.000 0.480 122 V N -0.103 119.723 119.914 -0.147 0.000 2.287 122 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 122 V C 2.315 178.320 176.094 -0.148 0.000 1.053 122 V CA 2.483 64.699 62.300 -0.140 0.000 1.027 122 V CB -1.289 30.503 31.823 -0.051 0.000 0.646 122 V HN 0.415 nan 8.190 nan 0.000 0.447 123 T N -0.034 114.482 114.554 -0.064 0.000 2.746 123 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 123 T C 1.674 176.361 174.700 -0.022 0.000 1.039 123 T CA 1.845 63.932 62.100 -0.021 0.000 1.142 123 T CB -0.412 68.484 68.868 0.045 0.000 0.866 123 T HN 0.435 nan 8.240 nan 0.000 0.444 124 F N 1.930 121.792 119.950 -0.147 0.000 2.095 124 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 124 F C 2.155 177.809 175.800 -0.243 0.000 1.104 124 F CA 1.346 59.267 58.000 -0.131 0.000 1.232 124 F CB -0.321 38.659 39.000 -0.034 0.000 0.987 124 F HN -0.004 nan 8.300 nan 0.000 0.475 125 M N 0.219 119.572 119.600 -0.411 0.000 2.175 125 M HA -0.175 4.305 4.480 -0.000 0.000 0.264 125 M C 2.213 178.319 176.300 -0.323 0.000 1.063 125 M CA 1.449 56.473 55.300 -0.459 0.000 1.119 125 M CB -1.307 30.989 32.600 -0.507 0.000 1.377 125 M HN 0.202 nan 8.290 nan 0.000 0.415 126 K N 0.627 120.883 120.400 -0.241 0.000 2.032 126 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 126 K C 1.650 178.142 176.600 -0.180 0.000 1.048 126 K CA 1.533 57.719 56.287 -0.168 0.000 0.927 126 K CB 0.013 32.444 32.500 -0.115 0.000 0.712 126 K HN 0.260 nan 8.250 nan 0.000 0.441 127 N N 1.073 119.644 118.700 -0.214 0.000 2.309 127 N HA -0.111 4.629 4.740 -0.000 0.000 0.182 127 N C 0.675 176.036 175.510 -0.248 0.000 1.018 127 N CA 0.886 53.815 53.050 -0.201 0.000 0.876 127 N CB -0.233 38.148 38.487 -0.176 0.000 0.972 127 N HN 0.339 nan 8.380 nan 0.000 0.434 128 N N 0.259 118.743 118.700 -0.359 0.000 2.314 128 N HA 0.064 4.804 4.740 -0.000 0.000 0.200 128 N C 0.437 175.825 175.510 -0.204 0.000 1.135 128 N CA 0.285 53.149 53.050 -0.310 0.000 0.835 128 N CB 0.664 38.889 38.487 -0.437 0.000 0.989 128 N HN 0.187 nan 8.380 nan 0.000 0.478 129 G N 0.799 109.495 108.800 -0.174 0.000 2.182 129 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.248 129 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.248 129 G C -0.304 174.527 174.900 -0.115 0.000 1.042 129 G CA -0.198 44.829 45.100 -0.123 0.000 0.775 129 G HN 0.183 nan 8.290 nan 0.000 0.501 130 V N 1.200 121.031 119.914 -0.138 0.000 2.357 130 V HA 0.317 4.437 4.120 -0.000 0.000 0.281 130 V C -0.203 175.831 176.094 -0.101 0.000 1.015 130 V CA -1.422 60.810 62.300 -0.113 0.000 0.827 130 V CB 1.432 33.177 31.823 -0.130 0.000 1.018 130 V HN 0.346 nan 8.190 nan 0.000 0.432 131 N N 5.063 123.728 118.700 -0.058 0.000 2.421 131 N HA 0.167 4.907 4.740 -0.000 0.000 0.260 131 N C -0.324 175.192 175.510 0.010 0.000 1.173 131 N CA -0.460 52.568 53.050 -0.036 0.000 0.960 131 N CB 1.113 39.588 38.487 -0.020 0.000 1.273 131 N HN 0.347 nan 8.380 nan 0.000 0.497 132 L N 2.508 123.730 121.223 -0.003 0.000 2.499 132 L HA -0.090 4.250 4.340 -0.000 0.000 0.273 132 L C 1.538 178.478 176.870 0.115 0.000 1.195 132 L CA 0.435 55.317 54.840 0.070 0.000 0.882 132 L CB -0.328 41.761 42.059 0.051 0.000 1.133 132 L HN 0.515 nan 8.230 nan 0.000 0.483 133 Y N 3.591 123.946 120.300 0.091 0.000 2.314 133 Y HA 0.225 4.775 4.550 0.000 0.000 0.293 133 Y C 0.930 176.861 175.900 0.052 0.000 1.129 133 Y CA 1.042 59.199 58.100 0.096 0.000 1.201 133 Y CB 0.536 39.106 38.460 0.183 0.000 0.999 133 Y HN 0.677 nan 8.280 nan 0.000 0.541 134 A N -0.479 122.475 122.820 0.223 0.000 2.566 134 A HA 0.573 4.893 4.320 -0.000 0.000 0.290 134 A C -2.021 175.653 177.584 0.150 0.000 1.071 134 A CA -0.454 51.630 52.037 0.078 0.000 0.658 134 A CB 0.544 19.525 19.000 -0.031 0.000 1.285 134 A HN 0.164 nan 8.150 nan 0.000 0.427 135 I N -0.036 120.570 120.570 0.059 0.000 2.827 135 I HA 0.618 4.788 4.170 -0.000 0.000 0.298 135 I C -0.312 175.807 176.117 0.005 0.000 1.235 135 I CA -0.310 61.027 61.300 0.060 0.000 1.021 135 I CB 2.197 40.202 38.000 0.007 0.000 1.259 135 I HN 0.757 nan 8.210 nan 0.000 0.427 136 S N 3.499 119.198 115.700 -0.002 0.000 2.617 136 S HA 0.411 4.881 4.470 -0.000 0.000 0.283 136 S C 0.808 175.319 174.600 -0.147 0.000 1.189 136 S CA -0.608 57.555 58.200 -0.062 0.000 1.036 136 S CB 1.809 64.994 63.200 -0.026 0.000 1.014 136 S HN 0.471 nan 8.310 nan 0.000 0.522 137 V N 2.416 122.201 119.914 -0.214 0.000 2.307 137 V HA 0.059 4.179 4.120 -0.000 0.000 0.245 137 V C 0.720 176.574 176.094 -0.400 0.000 1.045 137 V CA 1.697 63.785 62.300 -0.354 0.000 1.024 137 V CB -0.665 30.862 31.823 -0.494 0.000 0.651 137 V HN 0.876 nan 8.190 nan 0.000 0.449 138 Q N -0.427 119.103 119.800 -0.449 0.000 2.378 138 Q HA 0.269 4.609 4.340 -0.000 0.000 0.262 138 Q C -0.903 174.829 176.000 -0.447 0.000 0.978 138 Q CA -0.386 55.159 55.803 -0.430 0.000 0.918 138 Q CB 0.955 29.279 28.738 -0.689 0.000 1.415 138 Q HN 0.375 nan 8.270 nan 0.000 0.409 139 N N 2.905 121.245 118.700 -0.600 0.000 2.452 139 N HA 0.125 4.865 4.740 -0.000 0.000 0.266 139 N C -0.968 174.188 175.510 -0.589 0.000 1.175 139 N CA 0.443 53.015 53.050 -0.797 0.000 0.945 139 N CB 0.411 37.907 38.487 -1.651 0.000 1.063 139 N HN 0.714 nan 8.380 nan 0.000 0.472 140 E N 1.559 121.530 120.200 -0.382 0.000 2.240 140 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 140 E C -1.857 174.845 176.600 0.168 0.000 1.385 140 E CA 0.152 56.529 56.400 -0.039 0.000 0.686 140 E CB -0.485 29.342 29.700 0.211 0.000 1.125 140 E HN 0.695 nan 8.360 nan 0.000 0.359 141 P HA -0.107 nan 4.420 nan 0.000 0.242 141 P C 0.361 177.802 177.300 0.234 0.000 1.197 141 P CA 1.043 64.244 63.100 0.168 0.000 0.765 141 P CB 0.209 31.942 31.700 0.055 0.000 0.936 142 D N -2.369 118.166 120.400 0.224 0.000 2.501 142 D HA 0.000 4.640 4.640 -0.000 0.000 0.226 142 D C -0.291 176.200 176.300 0.318 0.000 1.198 142 D CA -0.790 53.444 54.000 0.390 0.000 0.830 142 D CB -0.753 40.288 40.800 0.401 0.000 1.014 142 D HN 0.123 nan 8.370 nan 0.000 0.496 143 Y N 0.377 120.435 120.300 -0.403 0.000 3.097 143 Y HA 0.434 4.984 4.550 -0.000 0.000 0.233 143 Y C -0.320 174.820 175.900 -1.266 0.000 0.867 143 Y CA -0.585 57.052 58.100 -0.771 0.000 1.133 143 Y CB 0.480 38.453 38.460 -0.810 0.000 1.231 143 Y HN 0.053 nan 8.280 nan 0.000 0.646 144 A N -0.134 121.274 122.820 -2.354 0.000 2.684 144 A HA 0.234 4.554 4.320 -0.000 0.000 0.288 144 A C 0.862 177.217 177.584 -2.049 0.000 1.337 144 A CA -0.039 50.528 52.037 -2.451 0.000 0.946 144 A CB -0.877 17.061 19.000 -1.771 0.000 1.093 144 A HN 0.842 nan 8.150 nan 0.000 0.543 145 H N 0.276 118.513 119.070 -1.389 0.000 2.394 145 H HA -0.177 4.379 4.556 0.000 0.000 0.297 145 H C 1.238 176.256 175.328 -0.516 0.000 1.113 145 H CA 2.226 57.924 56.048 -0.585 0.000 1.277 145 H CB 0.217 29.675 29.762 -0.507 0.000 1.370 145 H HN 0.629 nan 8.280 nan 0.000 0.506 146 E N -1.089 118.714 120.200 -0.662 0.000 2.501 146 E HA 0.078 4.428 4.350 -0.000 0.000 0.200 146 E C -0.281 176.374 176.600 0.092 0.000 1.016 146 E CA -0.087 56.172 56.400 -0.234 0.000 0.921 146 E CB 0.537 30.177 29.700 -0.101 0.000 1.034 146 E HN 0.572 nan 8.360 nan 0.000 0.468 147 W N -1.329 119.961 121.300 -0.017 0.000 4.427 147 W HA 0.396 5.056 4.660 -0.000 0.000 0.398 147 W C -0.661 175.840 176.519 -0.031 0.000 3.353 147 W CA -0.492 56.889 57.345 0.059 0.000 1.165 147 W CB 0.188 29.769 29.460 0.202 0.000 2.071 147 W HN -0.461 nan 8.180 nan 0.000 0.407 148 T N 1.209 115.979 114.554 0.361 0.000 2.791 148 T HA 0.297 4.647 4.350 -0.000 0.000 0.288 148 T C -1.432 173.385 174.700 0.196 0.000 0.999 148 T CA -0.225 62.004 62.100 0.216 0.000 0.952 148 T CB 0.378 69.382 68.868 0.227 0.000 0.938 148 T HN 0.212 nan 8.240 nan 0.000 0.444 149 W N 2.354 123.741 121.300 0.145 0.000 2.218 149 W HA 0.516 5.176 4.660 -0.000 0.000 0.326 149 W C -0.662 175.926 176.519 0.115 0.000 1.276 149 W CA -0.285 57.162 57.345 0.171 0.000 1.210 149 W CB 0.599 30.162 29.460 0.172 0.000 1.143 149 W HN 0.581 nan 8.180 nan 0.000 0.563 150 W N 1.726 123.191 121.300 0.275 0.000 2.883 150 W HA 0.431 5.091 4.660 -0.000 0.000 0.335 150 W C 0.063 176.697 176.519 0.192 0.000 1.083 150 W CA -1.273 56.163 57.345 0.152 0.000 1.233 150 W CB 0.965 30.445 29.460 0.034 0.000 1.412 150 W HN 0.215 nan 8.180 nan 0.000 0.490 151 T N -0.386 114.380 114.554 0.353 0.000 2.849 151 T HA 0.294 4.644 4.350 -0.000 0.000 0.284 151 T C -1.764 173.084 174.700 0.247 0.000 1.004 151 T CA -1.518 60.740 62.100 0.263 0.000 1.021 151 T CB 1.570 70.545 68.868 0.179 0.000 1.013 151 T HN 0.091 nan 8.240 nan 0.000 0.527 152 P HA -0.156 nan 4.420 nan 0.000 0.216 152 P C 1.854 179.247 177.300 0.155 0.000 1.154 152 P CA 1.172 64.365 63.100 0.154 0.000 0.865 152 P CB 0.033 31.806 31.700 0.122 0.000 0.789 153 Q N -0.386 119.500 119.800 0.143 0.000 2.119 153 Q HA -0.151 4.189 4.340 -0.000 0.000 0.201 153 Q C 2.067 178.159 176.000 0.153 0.000 0.972 153 Q CA 1.412 57.290 55.803 0.125 0.000 0.847 153 Q CB -0.503 28.292 28.738 0.095 0.000 0.903 153 Q HN 0.500 nan 8.270 nan 0.000 0.433 154 E N 0.134 120.450 120.200 0.193 0.000 2.072 154 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 154 E C 2.036 178.930 176.600 0.490 0.000 0.982 154 E CA 0.393 56.956 56.400 0.272 0.000 0.803 154 E CB 0.060 29.888 29.700 0.214 0.000 0.755 154 E HN 0.204 nan 8.360 nan 0.000 0.453 155 I N 1.149 121.976 120.570 0.429 0.000 2.163 155 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 155 I C 2.526 178.788 176.117 0.241 0.000 1.085 155 I CA 0.964 62.422 61.300 0.264 0.000 1.347 155 I CB -0.839 37.218 38.000 0.095 0.000 1.044 155 I HN 0.203 nan 8.210 nan 0.000 0.408 156 L N 1.224 122.566 121.223 0.199 0.000 1.990 156 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 156 L C 2.817 179.797 176.870 0.184 0.000 1.072 156 L CA 2.004 56.938 54.840 0.157 0.000 0.755 156 L CB -0.838 41.292 42.059 0.117 0.000 0.889 156 L HN 0.148 nan 8.230 nan 0.000 0.432 157 R N -1.494 119.138 120.500 0.219 0.000 2.094 157 R HA -0.275 4.065 4.340 -0.000 0.000 0.239 157 R C 2.410 178.900 176.300 0.318 0.000 1.137 157 R CA 2.246 58.475 56.100 0.216 0.000 0.943 157 R CB -0.765 29.627 30.300 0.154 0.000 0.850 157 R HN 0.427 nan 8.270 nan 0.000 0.433 158 F N 0.587 120.747 119.950 0.349 0.000 2.126 158 F HA -0.260 4.267 4.527 0.000 0.000 0.299 158 F C 2.127 178.010 175.800 0.137 0.000 1.096 158 F CA 1.554 59.726 58.000 0.288 0.000 1.255 158 F CB -0.019 39.106 39.000 0.208 0.000 0.997 158 F HN 0.074 nan 8.300 nan 0.000 0.479 159 M N -0.096 119.666 119.600 0.271 0.000 2.132 159 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 159 M C 2.247 178.570 176.300 0.038 0.000 1.065 159 M CA 1.551 56.931 55.300 0.133 0.000 1.122 159 M CB -1.296 31.375 32.600 0.119 0.000 1.365 159 M HN 0.113 nan 8.290 nan 0.000 0.411 160 R N -0.091 120.441 120.500 0.054 0.000 2.083 160 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 160 R C 2.089 178.378 176.300 -0.019 0.000 1.137 160 R CA 1.572 57.684 56.100 0.020 0.000 0.951 160 R CB -0.120 30.201 30.300 0.035 0.000 0.851 160 R HN 0.528 nan 8.270 nan 0.000 0.434 161 E N -1.006 119.174 120.200 -0.033 0.000 2.206 161 E HA 0.012 4.362 4.350 -0.000 0.000 0.195 161 E C 1.090 177.599 176.600 -0.151 0.000 0.935 161 E CA 0.693 57.057 56.400 -0.061 0.000 0.875 161 E CB 0.305 29.998 29.700 -0.011 0.000 0.841 161 E HN 0.384 nan 8.360 nan 0.000 0.477 162 N N 0.316 118.806 118.700 -0.349 0.000 2.332 162 N HA 0.115 4.855 4.740 -0.000 0.000 0.190 162 N C 1.453 176.648 175.510 -0.526 0.000 1.117 162 N CA 0.541 53.267 53.050 -0.539 0.000 0.883 162 N CB 0.478 38.426 38.487 -0.898 0.000 1.089 162 N HN -0.008 nan 8.380 nan 0.000 0.480 163 A N 0.893 123.445 122.820 -0.448 0.000 1.933 163 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 163 A C 2.282 179.806 177.584 -0.099 0.000 1.175 163 A CA 1.634 53.575 52.037 -0.162 0.000 0.628 163 A CB -1.265 17.728 19.000 -0.013 0.000 0.814 163 A HN 0.332 nan 8.150 nan 0.000 0.444 164 G N -0.077 108.661 108.800 -0.102 0.000 2.501 164 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.220 164 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.220 164 G C 1.718 176.580 174.900 -0.062 0.000 1.114 164 G CA 1.617 46.675 45.100 -0.069 0.000 0.757 164 G HN 0.871 nan 8.290 nan 0.000 0.559 165 S N -0.513 115.141 115.700 -0.076 0.000 2.503 165 S HA 0.272 4.742 4.470 -0.000 0.000 0.217 165 S C 0.872 175.452 174.600 -0.034 0.000 0.999 165 S CA -0.512 57.658 58.200 -0.050 0.000 0.914 165 S CB 0.013 63.184 63.200 -0.049 0.000 0.782 165 S HN 0.186 nan 8.310 nan 0.000 0.520 166 I N 3.385 123.932 120.570 -0.038 0.000 2.452 166 I HA 0.111 4.280 4.170 -0.000 0.000 0.287 166 I C 0.919 177.016 176.117 -0.034 0.000 1.079 166 I CA -0.074 61.212 61.300 -0.025 0.000 1.387 166 I CB 0.392 38.385 38.000 -0.012 0.000 1.404 166 I HN 0.314 nan 8.210 nan 0.000 0.522 167 N N 6.627 125.309 118.700 -0.031 0.000 3.259 167 N HA 0.408 5.148 4.740 -0.000 0.000 0.308 167 N C -0.614 174.864 175.510 -0.053 0.000 1.334 167 N CA -0.080 52.946 53.050 -0.039 0.000 1.202 167 N CB 0.178 38.648 38.487 -0.029 0.000 1.485 167 N HN 0.784 nan 8.380 nan 0.000 0.549 168 A N 0.955 123.736 122.820 -0.064 0.000 2.564 168 A HA 0.402 4.722 4.320 -0.000 0.000 0.291 168 A C -0.824 176.694 177.584 -0.110 0.000 1.102 168 A CA -0.794 51.191 52.037 -0.088 0.000 0.660 168 A CB 0.941 19.902 19.000 -0.064 0.000 1.283 168 A HN 0.417 nan 8.150 nan 0.000 0.430 169 R N -0.022 120.380 120.500 -0.163 0.000 2.570 169 R HA 0.382 4.722 4.340 -0.000 0.000 0.277 169 R C -0.862 175.351 176.300 -0.145 0.000 1.039 169 R CA 0.037 56.026 56.100 -0.185 0.000 1.065 169 R CB 0.421 30.548 30.300 -0.287 0.000 0.964 169 R HN 0.390 nan 8.270 nan 0.000 0.428 170 V N 5.722 125.556 119.914 -0.134 0.000 2.398 170 V HA 0.345 4.465 4.120 -0.000 0.000 0.286 170 V C 0.314 176.316 176.094 -0.153 0.000 1.026 170 V CA -0.620 61.617 62.300 -0.106 0.000 0.868 170 V CB 1.550 33.343 31.823 -0.050 0.000 0.982 170 V HN 0.580 nan 8.190 nan 0.000 0.443 171 I N 4.262 124.735 120.570 -0.162 0.000 2.336 171 I HA 0.796 4.966 4.170 -0.000 0.000 0.292 171 I C 0.320 176.349 176.117 -0.146 0.000 0.991 171 I CA -0.148 61.030 61.300 -0.203 0.000 1.227 171 I CB 1.541 39.407 38.000 -0.223 0.000 1.366 171 I HN 0.733 nan 8.210 nan 0.000 0.466 172 A N 8.162 130.903 122.820 -0.131 0.000 2.587 172 A HA 0.806 5.126 4.320 -0.000 0.000 0.293 172 A C -2.517 175.019 177.584 -0.080 0.000 1.087 172 A CA -1.051 50.915 52.037 -0.120 0.000 0.692 172 A CB 1.889 20.832 19.000 -0.095 0.000 1.291 172 A HN 0.507 nan 8.150 nan 0.000 0.407 173 P HA 0.176 nan 4.420 nan 0.000 0.275 173 P C -0.318 176.875 177.300 -0.179 0.000 1.310 173 P CA 0.213 63.231 63.100 -0.137 0.000 0.904 173 P CB 0.317 31.970 31.700 -0.079 0.000 1.381 174 E N -0.077 120.028 120.200 -0.158 0.000 2.271 174 E HA -0.151 4.199 4.350 -0.000 0.000 0.223 174 E C -0.125 176.263 176.600 -0.354 0.000 1.223 174 E CA 0.145 56.389 56.400 -0.259 0.000 0.704 174 E CB -1.891 27.638 29.700 -0.285 0.000 1.194 174 E HN 0.240 nan 8.360 nan 0.000 0.375 175 S N -0.176 115.419 115.700 -0.176 0.000 2.560 175 S HA 0.128 4.598 4.470 -0.000 0.000 0.284 175 S C 1.051 175.563 174.600 -0.147 0.000 1.327 175 S CA 0.217 58.365 58.200 -0.087 0.000 1.055 175 S CB 0.349 63.532 63.200 -0.028 0.000 0.868 175 S HN 0.405 nan 8.310 nan 0.000 0.506 176 F N 2.528 122.396 119.950 -0.137 0.000 2.333 176 F HA 0.121 4.647 4.527 -0.000 0.000 0.300 176 F C 1.719 177.525 175.800 0.011 0.000 1.083 176 F CA 1.138 59.094 58.000 -0.074 0.000 1.395 176 F CB -0.100 38.820 39.000 -0.133 0.000 1.056 176 F HN 0.665 nan 8.300 nan 0.000 0.529 177 Q N -1.115 118.259 119.800 -0.709 0.000 2.023 177 Q HA 0.063 4.403 4.340 -0.000 0.000 0.221 177 Q C -0.430 175.417 176.000 -0.255 0.000 0.806 177 Q CA -0.516 54.908 55.803 -0.633 0.000 1.052 177 Q CB -0.039 27.985 28.738 -1.191 0.000 1.229 177 Q HN 0.314 nan 8.270 nan 0.000 0.440 178 Y N 0.149 120.252 120.300 -0.327 0.000 3.305 178 Y HA -0.275 4.275 4.550 -0.000 0.000 0.212 178 Y C -1.290 174.452 175.900 -0.264 0.000 1.248 178 Y CA 0.549 58.499 58.100 -0.251 0.000 1.359 178 Y CB -1.644 36.690 38.460 -0.209 0.000 1.407 178 Y HN 0.292 nan 8.280 nan 0.000 0.572 179 L N 2.167 123.298 121.223 -0.154 0.000 2.456 179 L HA 0.010 4.350 4.340 -0.000 0.000 0.277 179 L C 1.627 178.388 176.870 -0.181 0.000 1.124 179 L CA -0.275 54.460 54.840 -0.175 0.000 0.880 179 L CB 0.499 42.493 42.059 -0.109 0.000 1.192 179 L HN -0.015 nan 8.230 nan 0.000 0.463 180 K N 2.427 122.647 120.400 -0.298 0.000 2.280 180 K HA -0.139 4.181 4.320 -0.000 0.000 0.202 180 K C 1.648 178.201 176.600 -0.079 0.000 1.047 180 K CA 0.865 56.952 56.287 -0.332 0.000 0.942 180 K CB -0.383 31.854 32.500 -0.438 0.000 0.739 180 K HN 0.722 nan 8.250 nan 0.000 0.457 181 N N 1.307 119.985 118.700 -0.037 0.000 2.223 181 N HA -0.179 4.561 4.740 -0.000 0.000 0.185 181 N C 1.677 177.224 175.510 0.061 0.000 1.016 181 N CA 0.980 54.047 53.050 0.028 0.000 0.863 181 N CB -0.598 37.913 38.487 0.039 0.000 0.983 181 N HN 0.102 nan 8.380 nan 0.000 0.429 182 L N 1.003 122.262 121.223 0.060 0.000 2.217 182 L HA 0.049 4.389 4.340 -0.000 0.000 0.211 182 L C 2.215 179.136 176.870 0.085 0.000 1.107 182 L CA 1.475 56.364 54.840 0.082 0.000 0.783 182 L CB -0.532 41.575 42.059 0.079 0.000 0.919 182 L HN 0.460 nan 8.230 nan 0.000 0.442 183 S N -3.275 112.485 115.700 0.101 0.000 2.497 183 S HA 0.008 4.478 4.470 -0.000 0.000 0.221 183 S C 1.581 176.294 174.600 0.188 0.000 1.037 183 S CA 0.150 58.445 58.200 0.158 0.000 0.920 183 S CB -0.328 63.019 63.200 0.246 0.000 0.800 183 S HN 0.291 nan 8.310 nan 0.000 0.505 184 D N 3.444 123.953 120.400 0.182 0.000 2.133 184 D HA -0.036 4.604 4.640 -0.000 0.000 0.195 184 D C -0.753 175.611 176.300 0.106 0.000 0.997 184 D CA 1.358 55.454 54.000 0.159 0.000 0.840 184 D CB -1.620 39.255 40.800 0.126 0.000 0.947 184 D HN 0.376 nan 8.370 nan 0.000 0.452 185 P HA -0.033 nan 4.420 nan 0.000 0.217 185 P C 1.709 179.052 177.300 0.071 0.000 1.150 185 P CA 0.704 63.851 63.100 0.077 0.000 0.832 185 P CB 0.049 31.799 31.700 0.082 0.000 0.787 186 I N -1.209 119.409 120.570 0.080 0.000 2.163 186 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 186 I C 2.227 178.377 176.117 0.055 0.000 1.085 186 I CA 1.482 62.823 61.300 0.068 0.000 1.347 186 I CB -0.793 37.250 38.000 0.073 0.000 1.044 186 I HN -0.118 nan 8.210 nan 0.000 0.408 187 L N 0.462 121.724 121.223 0.065 0.000 2.131 187 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 187 L C 1.910 178.786 176.870 0.010 0.000 1.092 187 L CA 1.093 55.951 54.840 0.031 0.000 0.759 187 L CB -0.585 41.487 42.059 0.022 0.000 0.903 187 L HN 0.341 nan 8.230 nan 0.000 0.435 188 N N -0.665 118.051 118.700 0.026 0.000 2.412 188 N HA -0.042 4.698 4.740 -0.000 0.000 0.184 188 N C -0.096 175.423 175.510 0.014 0.000 1.101 188 N CA 0.442 53.502 53.050 0.016 0.000 0.881 188 N CB 0.088 38.591 38.487 0.027 0.000 0.969 188 N HN 0.284 nan 8.380 nan 0.000 0.459 189 D N 0.143 120.555 120.400 0.020 0.000 2.414 189 D HA 0.260 4.900 4.640 -0.000 0.000 0.232 189 D C -1.818 174.487 176.300 0.008 0.000 1.070 189 D CA -2.151 51.859 54.000 0.017 0.000 0.839 189 D CB 1.997 42.815 40.800 0.029 0.000 1.079 189 D HN -0.170 nan 8.370 nan 0.000 0.521 190 P HA -0.199 nan 4.420 nan 0.000 0.216 190 P C 1.074 178.370 177.300 -0.006 0.000 1.150 190 P CA 1.081 64.177 63.100 -0.008 0.000 0.843 190 P CB 0.258 31.953 31.700 -0.010 0.000 0.787 191 Q N -1.010 118.789 119.800 -0.001 0.000 2.062 191 Q HA -0.066 4.274 4.340 -0.000 0.000 0.196 191 Q C 2.090 178.091 176.000 0.001 0.000 0.967 191 Q CA 1.435 57.236 55.803 -0.002 0.000 0.832 191 Q CB -0.553 28.185 28.738 -0.001 0.000 0.899 191 Q HN 0.081 nan 8.270 nan 0.000 0.442 192 A N 0.578 123.406 122.820 0.013 0.000 1.930 192 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 192 A C 1.952 179.545 177.584 0.016 0.000 1.175 192 A CA 1.111 53.162 52.037 0.023 0.000 0.627 192 A CB -0.696 18.331 19.000 0.044 0.000 0.815 192 A HN 0.464 nan 8.150 nan 0.000 0.443 193 L N -0.017 121.212 121.223 0.011 0.000 2.012 193 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 193 L C 2.660 179.525 176.870 -0.009 0.000 1.073 193 L CA 2.248 57.090 54.840 0.004 0.000 0.748 193 L CB -0.833 41.222 42.059 -0.007 0.000 0.891 193 L HN 0.345 nan 8.230 nan 0.000 0.431 194 A N -0.738 122.074 122.820 -0.015 0.000 2.024 194 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 194 A C 1.871 179.440 177.584 -0.025 0.000 1.164 194 A CA 1.819 53.843 52.037 -0.022 0.000 0.643 194 A CB -0.682 18.305 19.000 -0.022 0.000 0.806 194 A HN 0.638 nan 8.150 nan 0.000 0.451 195 N N -1.222 117.466 118.700 -0.020 0.000 2.336 195 N HA 0.116 4.855 4.740 -0.000 0.000 0.189 195 N C 0.249 175.744 175.510 -0.026 0.000 1.113 195 N CA 0.180 53.215 53.050 -0.026 0.000 0.858 195 N CB 0.036 38.508 38.487 -0.025 0.000 0.970 195 N HN 0.549 nan 8.380 nan 0.000 0.471 196 M N 0.898 120.485 119.600 -0.021 0.000 2.157 196 M HA 0.112 4.592 4.480 -0.000 0.000 0.354 196 M C -0.232 176.040 176.300 -0.047 0.000 1.170 196 M CA -0.047 55.236 55.300 -0.029 0.000 1.060 196 M CB 0.990 33.589 32.600 -0.002 0.000 1.615 196 M HN -0.065 nan 8.290 nan 0.000 0.460 197 D N 4.493 124.839 120.400 -0.089 0.000 2.431 197 D HA 0.259 4.899 4.640 -0.000 0.000 0.227 197 D C -0.110 176.104 176.300 -0.144 0.000 1.030 197 D CA 0.870 54.805 54.000 -0.109 0.000 0.897 197 D CB 1.061 41.775 40.800 -0.144 0.000 1.058 197 D HN 0.477 nan 8.370 nan 0.000 0.500 198 I N 1.750 122.183 120.570 -0.228 0.000 2.468 198 I HA 0.193 4.363 4.170 -0.000 0.000 0.285 198 I C -0.631 175.344 176.117 -0.238 0.000 1.039 198 I CA -0.610 60.479 61.300 -0.353 0.000 1.074 198 I CB 3.110 40.623 38.000 -0.811 0.000 1.228 198 I HN -0.194 nan 8.210 nan 0.000 0.436 199 L N 6.317 127.452 121.223 -0.146 0.000 2.385 199 L HA 0.504 4.844 4.340 -0.000 0.000 0.281 199 L C 0.527 177.314 176.870 -0.138 0.000 1.106 199 L CA 0.108 54.873 54.840 -0.124 0.000 0.856 199 L CB 0.207 42.163 42.059 -0.172 0.000 1.186 199 L HN 0.755 nan 8.230 nan 0.000 0.453 200 G N 2.485 111.217 108.800 -0.114 0.000 2.389 200 G HA2 0.559 4.519 3.960 -0.000 0.000 0.328 200 G HA3 0.559 4.519 3.960 -0.000 0.000 0.328 200 G C -0.973 173.882 174.900 -0.074 0.000 1.133 200 G CA -0.246 44.807 45.100 -0.079 0.000 0.891 200 G HN 0.492 nan 8.290 nan 0.000 0.485 201 T N -0.485 114.001 114.554 -0.113 0.000 2.853 201 T HA 0.519 4.869 4.350 -0.000 0.000 0.311 201 T C -1.240 173.404 174.700 -0.093 0.000 1.307 201 T CA -0.637 61.362 62.100 -0.168 0.000 1.019 201 T CB 1.161 69.784 68.868 -0.408 0.000 1.264 201 T HN 0.522 nan 8.240 nan 0.000 0.497 202 H N 1.489 120.354 119.070 -0.341 0.000 2.559 202 H HA 0.642 5.198 4.556 -0.000 0.000 0.343 202 H C 0.087 175.117 175.328 -0.498 0.000 1.209 202 H CA -1.281 54.509 56.048 -0.430 0.000 1.287 202 H CB 0.950 30.573 29.762 -0.231 0.000 1.650 202 H HN 0.379 nan 8.280 nan 0.000 0.567 203 L N 1.447 122.372 121.223 -0.497 0.000 3.291 203 L HA 0.207 4.547 4.340 -0.000 0.000 0.307 203 L C -0.812 175.871 176.870 -0.312 0.000 1.303 203 L CA -0.225 54.372 54.840 -0.404 0.000 0.949 203 L CB 0.054 41.818 42.059 -0.492 0.000 1.375 203 L HN 0.441 nan 8.230 nan 0.000 0.596 204 Y N 0.824 121.015 120.300 -0.181 0.000 2.587 204 Y HA 0.362 4.912 4.550 -0.000 0.000 0.344 204 Y C 1.539 177.389 175.900 -0.084 0.000 1.061 204 Y CA 0.749 58.752 58.100 -0.161 0.000 1.370 204 Y CB 0.599 38.967 38.460 -0.155 0.000 1.163 204 Y HN 0.391 nan 8.280 nan 0.000 0.527 205 G N 2.071 110.945 108.800 0.123 0.000 2.176 205 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.253 205 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.253 205 G C 0.217 175.177 174.900 0.099 0.000 0.979 205 G CA 0.095 45.264 45.100 0.114 0.000 0.641 205 G HN 0.573 nan 8.290 nan 0.000 0.530 206 T N 2.378 116.997 114.554 0.108 0.000 2.799 206 T HA 0.425 4.775 4.350 -0.000 0.000 0.296 206 T C 0.588 175.452 174.700 0.275 0.000 0.947 206 T CA 0.154 62.359 62.100 0.176 0.000 1.141 206 T CB 1.124 70.111 68.868 0.197 0.000 0.891 206 T HN 0.454 nan 8.240 nan 0.000 0.533 207 Q N 1.871 121.770 119.800 0.166 0.000 2.340 207 Q HA 0.163 4.503 4.340 -0.000 0.000 0.249 207 Q C 1.260 177.233 176.000 -0.044 0.000 0.957 207 Q CA -0.536 55.306 55.803 0.064 0.000 0.882 207 Q CB 1.003 29.761 28.738 0.033 0.000 1.235 207 Q HN 0.452 nan 8.270 nan 0.000 0.439 208 V N 1.338 121.046 119.914 -0.342 0.000 2.720 208 V HA -0.241 3.879 4.120 -0.000 0.000 0.256 208 V C 2.099 178.010 176.094 -0.305 0.000 1.082 208 V CA 2.099 63.938 62.300 -0.768 0.000 1.101 208 V CB -0.704 30.729 31.823 -0.650 0.000 0.693 208 V HN 0.871 nan 8.190 nan 0.000 0.479 209 S N -0.451 115.183 115.700 -0.109 0.000 2.481 209 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 209 S C 1.673 176.297 174.600 0.039 0.000 0.996 209 S CA 0.499 58.686 58.200 -0.021 0.000 0.942 209 S CB -0.163 63.029 63.200 -0.014 0.000 0.768 209 S HN 0.562 nan 8.310 nan 0.000 0.520 210 Q N -0.125 119.735 119.800 0.100 0.000 2.392 210 Q HA 0.323 4.663 4.340 -0.000 0.000 0.203 210 Q C 0.994 177.152 176.000 0.264 0.000 0.917 210 Q CA 0.112 55.981 55.803 0.109 0.000 0.939 210 Q CB -0.576 28.203 28.738 0.067 0.000 1.063 210 Q HN 0.537 nan 8.270 nan 0.000 0.516 211 F N 1.411 121.413 119.950 0.087 0.000 2.126 211 F HA -0.046 4.481 4.527 -0.000 0.000 0.299 211 F C -0.983 174.919 175.800 0.171 0.000 1.096 211 F CA -0.209 57.923 58.000 0.220 0.000 1.255 211 F CB -1.938 37.158 39.000 0.159 0.000 0.997 211 F HN 0.026 nan 8.300 nan 0.000 0.479 212 P HA -0.021 nan 4.420 nan 0.000 0.274 212 P C -0.977 176.405 177.300 0.136 0.000 1.246 212 P CA 0.293 63.490 63.100 0.163 0.000 0.795 212 P CB 0.393 32.162 31.700 0.115 0.000 1.006 213 Y N 1.874 122.173 120.300 -0.002 0.000 2.517 213 Y HA 0.294 4.844 4.550 -0.000 0.000 0.346 213 Y C -2.205 173.722 175.900 0.045 0.000 1.113 213 Y CA -3.091 54.988 58.100 -0.034 0.000 1.295 213 Y CB 0.248 38.678 38.460 -0.048 0.000 1.094 213 Y HN 0.280 nan 8.280 nan 0.000 0.608 214 P HA -0.218 nan 4.420 nan 0.000 0.216 214 P C 1.833 179.132 177.300 -0.001 0.000 1.154 214 P CA 1.273 64.429 63.100 0.093 0.000 0.865 214 P CB 0.451 32.201 31.700 0.084 0.000 0.789 215 L N -1.828 119.388 121.223 -0.012 0.000 2.046 215 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 215 L C 2.207 178.874 176.870 -0.338 0.000 1.077 215 L CA 1.675 56.424 54.840 -0.151 0.000 0.747 215 L CB -1.298 40.740 42.059 -0.036 0.000 0.896 215 L HN -0.129 nan 8.230 nan 0.000 0.432 216 F N 0.170 119.619 119.950 -0.836 0.000 2.134 216 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 216 F C 2.302 177.933 175.800 -0.283 0.000 1.097 216 F CA 1.569 59.202 58.000 -0.612 0.000 1.264 216 F CB -0.246 38.352 39.000 -0.669 0.000 1.001 216 F HN -0.012 nan 8.300 nan 0.000 0.479 217 K N 0.153 120.439 120.400 -0.190 0.000 2.097 217 K HA -0.246 4.074 4.320 -0.000 0.000 0.206 217 K C 2.127 178.594 176.600 -0.222 0.000 1.049 217 K CA 1.579 57.756 56.287 -0.183 0.000 0.933 217 K CB -0.630 31.841 32.500 -0.048 0.000 0.717 217 K HN 0.481 nan 8.250 nan 0.000 0.442 218 Q N 0.810 120.497 119.800 -0.188 0.000 2.083 218 Q HA -0.101 4.239 4.340 -0.000 0.000 0.198 218 Q C 1.281 177.165 176.000 -0.192 0.000 0.969 218 Q CA 1.291 57.003 55.803 -0.153 0.000 0.838 218 Q CB 0.337 29.015 28.738 -0.101 0.000 0.900 218 Q HN 0.155 nan 8.270 nan 0.000 0.436 219 K N -1.536 118.709 120.400 -0.258 0.000 2.391 219 K HA 0.164 4.484 4.320 -0.000 0.000 0.197 219 K C 1.160 177.565 176.600 -0.326 0.000 1.087 219 K CA 0.580 56.728 56.287 -0.232 0.000 1.012 219 K CB 0.965 33.369 32.500 -0.160 0.000 0.925 219 K HN 0.102 nan 8.250 nan 0.000 0.547 220 G N 1.667 110.098 108.800 -0.615 0.000 3.518 220 G HA2 0.270 4.230 3.960 -0.000 0.000 0.273 220 G HA3 0.270 4.230 3.960 -0.000 0.000 0.273 220 G C 0.276 174.808 174.900 -0.613 0.000 1.199 220 G CA -0.250 44.344 45.100 -0.844 0.000 0.899 220 G HN 0.188 nan 8.290 nan 0.000 0.533 221 A N -0.264 122.338 122.820 -0.364 0.000 2.546 221 A HA 0.493 4.813 4.320 -0.000 0.000 0.243 221 A C 1.728 179.229 177.584 -0.138 0.000 1.063 221 A CA 0.846 52.752 52.037 -0.219 0.000 0.757 221 A CB -0.123 18.786 19.000 -0.151 0.000 0.991 221 A HN 1.689 nan 8.150 nan 0.000 0.503 222 G N 1.550 110.299 108.800 -0.085 0.000 2.168 222 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.263 222 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.263 222 G C 0.162 175.058 174.900 -0.007 0.000 0.977 222 G CA 0.743 45.823 45.100 -0.033 0.000 0.659 222 G HN 0.752 nan 8.290 nan 0.000 0.533 223 K N 0.580 120.981 120.400 0.001 0.000 2.156 223 K HA 0.573 4.893 4.320 -0.000 0.000 0.254 223 K C -0.424 176.314 176.600 0.230 0.000 0.950 223 K CA -0.868 55.477 56.287 0.096 0.000 0.849 223 K CB 1.465 34.051 32.500 0.144 0.000 1.100 223 K HN 0.107 nan 8.250 nan 0.000 0.434 224 D N 0.682 121.178 120.400 0.161 0.000 2.348 224 D HA 0.367 5.007 4.640 -0.000 0.000 0.249 224 D C -0.823 175.565 176.300 0.146 0.000 1.110 224 D CA -0.338 53.775 54.000 0.188 0.000 0.967 224 D CB 0.694 41.562 40.800 0.112 0.000 1.139 224 D HN 0.078 nan 8.370 nan 0.000 0.466 225 L N 2.241 123.581 121.223 0.195 0.000 2.446 225 L HA 0.467 4.807 4.340 -0.000 0.000 0.268 225 L C -2.103 175.013 176.870 0.410 0.000 0.975 225 L CA -0.511 54.333 54.840 0.006 0.000 0.848 225 L CB 0.820 42.664 42.059 -0.358 0.000 1.225 225 L HN 0.298 nan 8.230 nan 0.000 0.410 226 W N 5.737 127.020 121.300 -0.029 0.000 2.736 226 W HA 0.567 5.227 4.660 0.000 0.000 0.335 226 W C -0.272 176.101 176.519 -0.243 0.000 1.059 226 W CA -1.120 56.163 57.345 -0.104 0.000 1.226 226 W CB 1.854 31.147 29.460 -0.278 0.000 1.416 226 W HN 0.248 nan 8.180 nan 0.000 0.505 227 M N 3.754 123.141 119.600 -0.355 0.000 2.080 227 M HA 0.133 4.613 4.480 -0.000 0.000 0.350 227 M C 0.946 176.945 176.300 -0.501 0.000 1.143 227 M CA -0.001 54.823 55.300 -0.794 0.000 1.064 227 M CB 0.333 32.114 32.600 -1.365 0.000 1.429 227 M HN 0.657 nan 8.290 nan 0.000 0.418 228 T N 0.721 115.101 114.554 -0.290 0.000 3.065 228 T HA 0.248 4.598 4.350 -0.000 0.000 0.252 228 T C 0.434 175.002 174.700 -0.219 0.000 1.099 228 T CA 0.119 62.192 62.100 -0.044 0.000 1.063 228 T CB 0.544 69.558 68.868 0.243 0.000 0.948 228 T HN 0.706 nan 8.240 nan 0.000 0.506 229 E N -0.522 119.276 120.200 -0.669 0.000 2.422 229 E HA 0.547 4.897 4.350 -0.000 0.000 0.289 229 E C -2.283 173.766 176.600 -0.918 0.000 0.985 229 E CA -0.670 55.298 56.400 -0.719 0.000 0.812 229 E CB 2.561 31.736 29.700 -0.875 0.000 1.226 229 E HN 0.041 nan 8.360 nan 0.000 0.419 230 V N 3.484 122.913 119.914 -0.808 0.000 3.234 230 V HA 0.512 4.632 4.120 -0.000 0.000 0.280 230 V C -2.091 173.399 176.094 -1.005 0.000 1.580 230 V CA -0.632 60.994 62.300 -1.124 0.000 1.032 230 V CB 1.996 33.207 31.823 -1.020 0.000 1.203 230 V HN 0.671 nan 8.190 nan 0.000 0.459 231 Y N 2.859 122.670 120.300 -0.815 0.000 2.570 231 Y HA 0.932 5.482 4.550 -0.000 0.000 0.345 231 Y C -1.267 174.409 175.900 -0.373 0.000 1.014 231 Y CA -1.796 55.643 58.100 -1.103 0.000 1.063 231 Y CB 1.578 39.812 38.460 -0.376 0.000 1.272 231 Y HN 0.742 nan 8.280 nan 0.000 0.477 232 Y N 2.340 122.616 120.300 -0.040 0.000 2.521 232 Y HA 0.373 4.923 4.550 -0.000 0.000 0.326 232 Y C -2.561 173.528 175.900 0.314 0.000 1.176 232 Y CA -2.164 55.955 58.100 0.033 0.000 1.079 232 Y CB 2.730 40.979 38.460 -0.351 0.000 1.341 232 Y HN 0.485 nan 8.280 nan 0.000 0.456 233 P HA 0.096 nan 4.420 nan 0.000 0.249 233 P C -1.195 175.933 177.300 -0.286 0.000 1.229 233 P CA 0.968 63.504 63.100 -0.940 0.000 0.788 233 P CB 0.272 31.539 31.700 -0.722 0.000 1.072 234 N N -2.134 116.590 118.700 0.040 0.000 3.355 234 N HA 0.121 4.861 4.740 -0.000 0.000 0.238 234 N C -0.509 175.019 175.510 0.030 0.000 1.466 234 N CA -0.664 52.452 53.050 0.110 0.000 0.882 234 N CB -0.228 38.262 38.487 0.004 0.000 1.406 234 N HN -0.262 nan 8.380 nan 0.000 0.500 235 S N -2.081 113.440 115.700 -0.297 0.000 2.588 235 S HA 0.256 4.726 4.470 -0.000 0.000 0.245 235 S C -0.776 173.534 174.600 -0.483 0.000 1.021 235 S CA -0.640 56.977 58.200 -0.973 0.000 1.006 235 S CB -0.757 61.434 63.200 -1.681 0.000 0.830 235 S HN 0.521 nan 8.310 nan 0.000 0.468 236 D N 3.637 123.949 120.400 -0.146 0.000 2.493 236 D HA 0.101 4.741 4.640 -0.000 0.000 0.240 236 D C 0.207 176.546 176.300 0.065 0.000 1.142 236 D CA 0.760 54.744 54.000 -0.027 0.000 0.872 236 D CB 0.487 41.297 40.800 0.018 0.000 1.173 236 D HN 0.171 nan 8.370 nan 0.000 0.467 237 T N 2.466 117.063 114.554 0.072 0.000 2.934 237 T HA -0.011 4.339 4.350 -0.000 0.000 0.306 237 T C 0.769 175.540 174.700 0.117 0.000 1.042 237 T CA -0.025 62.148 62.100 0.122 0.000 1.145 237 T CB -0.141 68.775 68.868 0.081 0.000 0.982 237 T HN 0.451 nan 8.240 nan 0.000 0.544 238 N N 0.419 119.200 118.700 0.133 0.000 2.708 238 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 238 N C 1.071 176.651 175.510 0.116 0.000 1.097 238 N CA 0.729 53.843 53.050 0.106 0.000 0.710 238 N CB -1.007 37.525 38.487 0.074 0.000 1.032 238 N HN 0.729 nan 8.380 nan 0.000 0.551 239 S N -1.931 113.860 115.700 0.153 0.000 2.558 239 S HA 0.293 4.763 4.470 -0.000 0.000 0.217 239 S C 1.889 176.590 174.600 0.169 0.000 0.975 239 S CA 0.134 58.424 58.200 0.150 0.000 0.912 239 S CB 0.353 63.645 63.200 0.155 0.000 0.776 239 S HN 0.512 nan 8.310 nan 0.000 0.526 240 A N 1.553 124.475 122.820 0.170 0.000 2.172 240 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 240 A C 1.527 179.207 177.584 0.160 0.000 1.154 240 A CA 1.193 53.327 52.037 0.163 0.000 0.701 240 A CB -0.298 18.767 19.000 0.109 0.000 0.789 240 A HN 0.450 nan 8.150 nan 0.000 0.465 241 D N -0.672 119.820 120.400 0.154 0.000 2.369 241 D HA 0.085 4.725 4.640 -0.000 0.000 0.211 241 D C 0.304 176.739 176.300 0.224 0.000 1.077 241 D CA -0.005 54.099 54.000 0.173 0.000 0.842 241 D CB 0.031 40.903 40.800 0.121 0.000 0.947 241 D HN 0.355 nan 8.370 nan 0.000 0.509 242 R N 0.634 121.257 120.500 0.205 0.000 2.538 242 R HA 0.045 4.385 4.340 -0.000 0.000 0.282 242 R C -0.099 176.383 176.300 0.304 0.000 1.009 242 R CA 0.360 56.583 56.100 0.205 0.000 1.063 242 R CB 0.811 31.192 30.300 0.135 0.000 0.945 242 R HN 0.151 nan 8.270 nan 0.000 0.414 243 W N 5.487 126.824 121.300 0.061 0.000 2.739 243 W HA 0.276 4.936 4.660 -0.000 0.000 0.331 243 W C -1.811 174.740 176.519 0.054 0.000 1.049 243 W CA -2.031 55.350 57.345 0.060 0.000 1.234 243 W CB 1.927 31.419 29.460 0.053 0.000 1.404 243 W HN 0.523 nan 8.180 nan 0.000 0.477 244 P HA 0.027 nan 4.420 nan 0.000 0.257 244 P C 0.773 177.671 177.300 -0.671 0.000 1.325 244 P CA 0.450 62.865 63.100 -1.141 0.000 0.850 244 P CB 0.161 31.411 31.700 -0.750 0.000 1.324 245 E N 1.424 121.456 120.200 -0.280 0.000 2.058 245 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 245 E C 1.830 178.381 176.600 -0.081 0.000 0.997 245 E CA 1.294 57.618 56.400 -0.127 0.000 0.801 245 E CB -0.283 29.405 29.700 -0.020 0.000 0.746 245 E HN 0.228 nan 8.360 nan 0.000 0.450 246 A N 1.085 123.903 122.820 -0.003 0.000 2.032 246 A HA -0.189 4.131 4.320 -0.000 0.000 0.221 246 A C 2.093 179.730 177.584 0.089 0.000 1.165 246 A CA 1.157 53.285 52.037 0.150 0.000 0.645 246 A CB -0.623 18.605 19.000 0.380 0.000 0.807 246 A HN 0.390 nan 8.150 nan 0.000 0.453 247 L N -0.085 120.993 121.223 -0.241 0.000 2.349 247 L HA -0.161 4.179 4.340 -0.000 0.000 0.220 247 L C 1.250 178.140 176.870 0.032 0.000 1.130 247 L CA 1.897 56.637 54.840 -0.167 0.000 0.791 247 L CB -0.531 41.244 42.059 -0.474 0.000 0.918 247 L HN 0.317 nan 8.230 nan 0.000 0.444 248 D N -1.235 119.211 120.400 0.077 0.000 2.178 248 D HA -0.135 4.505 4.640 -0.000 0.000 0.202 248 D C 2.352 178.884 176.300 0.386 0.000 0.974 248 D CA 1.277 55.414 54.000 0.229 0.000 0.841 248 D CB -0.102 40.830 40.800 0.220 0.000 0.953 248 D HN 0.238 nan 8.370 nan 0.000 0.478 249 V N 1.424 121.563 119.914 0.376 0.000 2.287 249 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 249 V C 2.653 178.933 176.094 0.309 0.000 1.053 249 V CA 2.190 64.749 62.300 0.432 0.000 1.027 249 V CB -0.801 31.241 31.823 0.365 0.000 0.646 249 V HN 0.299 nan 8.190 nan 0.000 0.447 250 S N -0.443 115.423 115.700 0.277 0.000 2.406 250 S HA -0.280 4.190 4.470 -0.000 0.000 0.228 250 S C 2.010 176.779 174.600 0.281 0.000 1.020 250 S CA 1.579 59.978 58.200 0.333 0.000 0.965 250 S CB -0.442 62.972 63.200 0.357 0.000 0.798 250 S HN 0.688 nan 8.310 nan 0.000 0.488 251 Q N 0.636 120.555 119.800 0.200 0.000 2.084 251 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 251 Q C 2.250 178.311 176.000 0.103 0.000 0.978 251 Q CA 1.583 57.438 55.803 0.087 0.000 0.844 251 Q CB -0.459 28.266 28.738 -0.022 0.000 0.898 251 Q HN 0.823 nan 8.270 nan 0.000 0.426 252 H N 0.207 119.291 119.070 0.023 0.000 2.290 252 H HA -0.146 4.410 4.556 -0.000 0.000 0.298 252 H C 2.111 177.415 175.328 -0.040 0.000 1.087 252 H CA 1.986 57.999 56.048 -0.059 0.000 1.291 252 H CB -0.056 29.619 29.762 -0.144 0.000 1.369 252 H HN 0.333 nan 8.280 nan 0.000 0.492 253 I N -0.046 120.382 120.570 -0.237 0.000 2.163 253 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 253 I C 2.683 178.578 176.117 -0.371 0.000 1.085 253 I CA 1.697 62.581 61.300 -0.694 0.000 1.347 253 I CB -0.564 36.677 38.000 -1.265 0.000 1.044 253 I HN 0.354 nan 8.210 nan 0.000 0.408 254 H N 1.538 120.506 119.070 -0.169 0.000 2.321 254 H HA -0.220 4.336 4.556 -0.000 0.000 0.295 254 H C 2.092 177.463 175.328 0.070 0.000 1.102 254 H CA 2.314 58.424 56.048 0.104 0.000 1.266 254 H CB -0.036 29.851 29.762 0.209 0.000 1.363 254 H HN 0.251 nan 8.280 nan 0.000 0.492 255 N N 0.249 118.969 118.700 0.033 0.000 2.142 255 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 255 N C 2.103 177.754 175.510 0.234 0.000 1.023 255 N CA 1.238 54.298 53.050 0.016 0.000 0.852 255 N CB -0.724 37.685 38.487 -0.130 0.000 0.998 255 N HN 0.553 nan 8.380 nan 0.000 0.424 256 A N 1.749 124.726 122.820 0.261 0.000 1.883 256 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 256 A C 2.242 180.016 177.584 0.318 0.000 1.186 256 A CA 1.497 53.732 52.037 0.329 0.000 0.624 256 A CB -0.412 18.667 19.000 0.131 0.000 0.822 256 A HN 0.109 nan 8.150 nan 0.000 0.444 257 M N -0.657 119.033 119.600 0.150 0.000 2.065 257 M HA -0.105 4.375 4.480 -0.000 0.000 0.259 257 M C 2.167 178.524 176.300 0.095 0.000 1.069 257 M CA 1.563 56.962 55.300 0.165 0.000 1.110 257 M CB -1.323 31.423 32.600 0.244 0.000 1.328 257 M HN 0.261 nan 8.290 nan 0.000 0.405 258 V N -0.640 119.261 119.914 -0.022 0.000 2.575 258 V HA -0.075 4.045 4.120 -0.000 0.000 0.242 258 V C 2.263 178.363 176.094 0.010 0.000 1.045 258 V CA 1.059 63.319 62.300 -0.067 0.000 1.065 258 V CB -0.357 31.305 31.823 -0.268 0.000 0.717 258 V HN 0.324 nan 8.190 nan 0.000 0.467 259 E N 0.848 121.087 120.200 0.065 0.000 2.140 259 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 259 E C 2.181 178.894 176.600 0.188 0.000 0.973 259 E CA 1.203 57.677 56.400 0.123 0.000 0.829 259 E CB -0.248 29.512 29.700 0.100 0.000 0.781 259 E HN 0.552 nan 8.360 nan 0.000 0.466 260 G N 0.640 109.588 108.800 0.247 0.000 2.838 260 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.210 260 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.210 260 G C 0.100 174.790 174.900 -0.351 0.000 1.153 260 G CA 0.053 45.151 45.100 -0.004 0.000 0.778 260 G HN 0.025 nan 8.290 nan 0.000 0.539 261 D N -0.653 119.689 120.400 -0.097 0.000 2.837 261 D HA -0.150 4.490 4.640 -0.000 0.000 0.230 261 D C -0.160 176.054 176.300 -0.144 0.000 1.152 261 D CA 0.696 54.652 54.000 -0.074 0.000 0.736 261 D CB -1.408 39.370 40.800 -0.037 0.000 1.084 261 D HN 0.290 nan 8.370 nan 0.000 0.429 262 F N 0.345 120.293 119.950 -0.002 0.000 2.496 262 F HA 0.101 4.628 4.527 -0.000 0.000 0.344 262 F C 2.173 177.933 175.800 -0.067 0.000 1.155 262 F CA 0.456 58.416 58.000 -0.066 0.000 1.302 262 F CB 0.443 39.358 39.000 -0.141 0.000 1.159 262 F HN -0.152 nan 8.300 nan 0.000 0.595 263 Q N 1.108 120.964 119.800 0.093 0.000 2.280 263 Q HA 0.445 4.785 4.340 -0.000 0.000 0.228 263 Q C -0.377 175.365 176.000 -0.429 0.000 0.857 263 Q CA -0.021 55.735 55.803 -0.078 0.000 0.939 263 Q CB 0.981 29.754 28.738 0.058 0.000 1.114 263 Q HN 0.605 nan 8.270 nan 0.000 0.514 264 A N 0.552 123.050 122.820 -0.537 0.000 2.486 264 A HA 0.621 4.941 4.320 -0.000 0.000 0.300 264 A C -2.182 175.107 177.584 -0.493 0.000 1.048 264 A CA -0.439 51.091 52.037 -0.845 0.000 0.696 264 A CB 1.059 19.116 19.000 -1.571 0.000 1.278 264 A HN 0.234 nan 8.150 nan 0.000 0.405 265 Y N 1.925 121.879 120.300 -0.577 0.000 2.329 265 Y HA 0.580 5.130 4.550 -0.000 0.000 0.328 265 Y C -1.420 174.370 175.900 -0.183 0.000 0.992 265 Y CA -0.564 57.352 58.100 -0.305 0.000 1.151 265 Y CB 1.904 40.314 38.460 -0.083 0.000 1.150 265 Y HN 0.535 nan 8.280 nan 0.000 0.450 266 V N 6.776 126.478 119.914 -0.354 0.000 2.482 266 V HA 0.166 4.285 4.120 -0.000 0.000 0.295 266 V C -0.391 175.624 176.094 -0.131 0.000 1.026 266 V CA -1.002 61.213 62.300 -0.142 0.000 0.856 266 V CB 1.278 33.089 31.823 -0.020 0.000 1.001 266 V HN 0.847 nan 8.190 nan 0.000 0.424 267 W N 4.430 125.659 121.300 -0.118 0.000 2.030 267 W HA 0.223 4.883 4.660 -0.000 0.000 0.360 267 W C 0.568 177.190 176.519 0.172 0.000 1.370 267 W CA -0.271 57.097 57.345 0.039 0.000 1.433 267 W CB 0.884 30.428 29.460 0.140 0.000 1.204 267 W HN 0.699 nan 8.180 nan 0.000 0.649 268 W N 1.347 122.539 121.300 -0.181 0.000 1.663 268 W HA 0.038 4.698 4.660 -0.000 0.000 0.571 268 W C -0.288 176.427 176.519 0.326 0.000 2.004 268 W CA -0.450 56.899 57.345 0.006 0.000 2.260 268 W CB -0.600 28.865 29.460 0.007 0.000 2.488 268 W HN 0.097 nan 8.180 nan 0.000 0.814 269 Y N 2.116 122.166 120.300 -0.416 0.000 2.996 269 Y HA -0.214 4.336 4.550 -0.000 0.000 0.347 269 Y C 1.352 177.285 175.900 0.056 0.000 1.276 269 Y CA 0.827 58.715 58.100 -0.354 0.000 1.601 269 Y CB -0.384 37.784 38.460 -0.487 0.000 1.193 269 Y HN 0.153 nan 8.280 nan 0.000 0.582 270 I N 1.610 122.302 120.570 0.202 0.000 2.163 270 I HA -0.186 3.984 4.170 -0.000 0.000 0.240 270 I C 1.515 177.637 176.117 0.008 0.000 1.081 270 I CA 1.122 62.514 61.300 0.153 0.000 1.353 270 I CB -0.076 37.998 38.000 0.124 0.000 1.054 270 I HN 0.419 nan 8.210 nan 0.000 0.407 271 R N 1.621 122.088 120.500 -0.055 0.000 2.229 271 R HA 0.477 4.817 4.340 -0.000 0.000 0.328 271 R C -1.035 175.173 176.300 -0.153 0.000 1.009 271 R CA -0.300 55.729 56.100 -0.118 0.000 0.864 271 R CB 0.788 31.012 30.300 -0.127 0.000 1.085 271 R HN 0.076 nan 8.270 nan 0.000 0.453 272 R N 0.658 121.056 120.500 -0.170 0.000 3.197 272 R HA -0.031 4.309 4.340 -0.000 0.000 0.261 272 R C 0.417 176.589 176.300 -0.214 0.000 1.015 272 R CA 0.163 56.115 56.100 -0.247 0.000 0.949 272 R CB 0.742 30.779 30.300 -0.438 0.000 1.256 272 R HN 0.691 nan 8.270 nan 0.000 0.514 273 S N 1.415 117.048 115.700 -0.112 0.000 2.440 273 S HA -0.186 4.284 4.470 -0.000 0.000 0.238 273 S C 1.122 175.790 174.600 0.113 0.000 1.010 273 S CA 1.628 59.843 58.200 0.025 0.000 0.972 273 S CB -0.366 62.894 63.200 0.099 0.000 0.774 273 S HN 0.691 nan 8.310 nan 0.000 0.501 274 Y N -0.410 119.970 120.300 0.133 0.000 2.636 274 Y HA 0.764 5.314 4.550 -0.000 0.000 0.260 274 Y C 0.736 176.817 175.900 0.301 0.000 1.177 274 Y CA -1.120 57.092 58.100 0.187 0.000 1.209 274 Y CB -0.398 38.156 38.460 0.156 0.000 1.166 274 Y HN 0.220 nan 8.280 nan 0.000 0.531 275 G N 0.994 109.773 108.800 -0.034 0.000 2.705 275 G HA2 0.397 4.357 3.960 -0.000 0.000 0.299 275 G HA3 0.397 4.357 3.960 -0.000 0.000 0.299 275 G C -1.891 172.866 174.900 -0.239 0.000 1.315 275 G CA -1.973 43.097 45.100 -0.049 0.000 1.045 275 G HN -0.105 nan 8.290 nan 0.000 0.517 276 P HA -0.047 nan 4.420 nan 0.000 0.220 276 P C 0.595 177.721 177.300 -0.291 0.000 1.148 276 P CA 1.149 64.033 63.100 -0.361 0.000 0.803 276 P CB 0.342 31.881 31.700 -0.268 0.000 0.782 277 M N -0.299 119.159 119.600 -0.237 0.000 2.253 277 M HA 0.303 4.783 4.480 -0.000 0.000 0.314 277 M C -0.519 175.688 176.300 -0.154 0.000 1.019 277 M CA -0.775 54.393 55.300 -0.221 0.000 0.932 277 M CB 2.077 34.534 32.600 -0.237 0.000 1.606 277 M HN -0.321 nan 8.290 nan 0.000 0.430 278 K N 2.365 122.690 120.400 -0.125 0.000 2.219 278 K HA 0.116 4.436 4.320 -0.000 0.000 0.258 278 K C 0.656 177.206 176.600 -0.083 0.000 1.008 278 K CA -0.562 55.676 56.287 -0.082 0.000 0.928 278 K CB 0.641 33.112 32.500 -0.049 0.000 0.983 278 K HN 0.620 nan 8.250 nan 0.000 0.484 279 E N 1.559 121.720 120.200 -0.065 0.000 2.331 279 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 279 E C 0.903 177.470 176.600 -0.055 0.000 1.008 279 E CA 1.280 57.642 56.400 -0.063 0.000 0.843 279 E CB -0.093 29.578 29.700 -0.048 0.000 0.761 279 E HN 0.599 nan 8.360 nan 0.000 0.507 280 D N -0.879 119.492 120.400 -0.049 0.000 2.340 280 D HA 0.044 4.684 4.640 -0.000 0.000 0.220 280 D C 1.272 177.538 176.300 -0.056 0.000 1.039 280 D CA 0.746 54.720 54.000 -0.044 0.000 0.866 280 D CB 0.107 40.888 40.800 -0.030 0.000 0.913 280 D HN 0.143 nan 8.370 nan 0.000 0.523 281 G N -0.182 108.572 108.800 -0.077 0.000 2.157 281 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.239 281 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.239 281 G C 0.384 175.214 174.900 -0.115 0.000 0.982 281 G CA 0.361 45.403 45.100 -0.098 0.000 0.650 281 G HN 0.757 nan 8.290 nan 0.000 0.527 282 T N -0.765 113.728 114.554 -0.101 0.000 2.943 282 T HA 0.737 5.087 4.350 -0.000 0.000 0.284 282 T C 0.596 175.200 174.700 -0.159 0.000 1.015 282 T CA -0.874 61.162 62.100 -0.107 0.000 1.042 282 T CB 2.164 71.003 68.868 -0.049 0.000 1.055 282 T HN 0.441 nan 8.240 nan 0.000 0.500 283 I N 2.907 123.341 120.570 -0.227 0.000 2.496 283 I HA 0.216 4.386 4.170 -0.000 0.000 0.285 283 I C 1.288 177.267 176.117 -0.230 0.000 1.080 283 I CA -0.447 60.611 61.300 -0.402 0.000 1.404 283 I CB 0.848 38.338 38.000 -0.849 0.000 1.403 283 I HN 0.886 nan 8.210 nan 0.000 0.539 284 S N 6.240 121.828 115.700 -0.186 0.000 2.681 284 S HA 0.308 4.778 4.470 -0.000 0.000 0.270 284 S C 1.025 175.691 174.600 0.110 0.000 1.209 284 S CA -0.784 57.410 58.200 -0.010 0.000 0.988 284 S CB 1.455 64.643 63.200 -0.020 0.000 1.006 284 S HN 0.488 nan 8.310 nan 0.000 0.558 285 K N 0.933 121.461 120.400 0.214 0.000 2.152 285 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 285 K C 2.191 178.971 176.600 0.299 0.000 1.048 285 K CA 1.296 57.771 56.287 0.313 0.000 0.933 285 K CB -0.450 32.262 32.500 0.353 0.000 0.721 285 K HN 0.622 nan 8.250 nan 0.000 0.447 286 R N -0.309 120.297 120.500 0.176 0.000 2.075 286 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 286 R C 2.478 178.751 176.300 -0.044 0.000 1.126 286 R CA 1.262 57.410 56.100 0.081 0.000 0.963 286 R CB -0.541 29.760 30.300 0.003 0.000 0.858 286 R HN 0.298 nan 8.270 nan 0.000 0.435 287 G N 0.067 108.784 108.800 -0.138 0.000 2.418 287 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 287 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 287 G C 0.925 175.709 174.900 -0.193 0.000 1.158 287 G CA 0.673 45.622 45.100 -0.252 0.000 0.771 287 G HN 0.277 nan 8.290 nan 0.000 0.545 288 Y N 1.127 121.437 120.300 0.017 0.000 2.352 288 Y HA -0.026 4.524 4.550 -0.000 0.000 0.292 288 Y C 2.781 178.827 175.900 0.242 0.000 1.136 288 Y CA 0.895 59.044 58.100 0.081 0.000 1.227 288 Y CB -0.192 38.310 38.460 0.070 0.000 0.991 288 Y HN 0.191 nan 8.280 nan 0.000 0.545 289 N N -0.316 118.599 118.700 0.358 0.000 2.142 289 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 289 N C 1.776 177.484 175.510 0.330 0.000 1.023 289 N CA 1.457 54.718 53.050 0.353 0.000 0.852 289 N CB -0.244 38.429 38.487 0.310 0.000 0.998 289 N HN 0.391 nan 8.380 nan 0.000 0.424 290 M N 0.769 120.490 119.600 0.202 0.000 2.117 290 M HA -0.099 4.381 4.480 -0.000 0.000 0.262 290 M C 2.327 178.724 176.300 0.163 0.000 1.065 290 M CA 1.204 56.605 55.300 0.168 0.000 1.114 290 M CB -0.271 32.419 32.600 0.150 0.000 1.361 290 M HN 0.119 nan 8.290 nan 0.000 0.408 291 A N -0.890 121.998 122.820 0.114 0.000 2.070 291 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 291 A C 1.781 179.390 177.584 0.041 0.000 1.159 291 A CA 1.292 53.328 52.037 -0.000 0.000 0.656 291 A CB -1.110 17.833 19.000 -0.096 0.000 0.800 291 A HN 0.490 nan 8.150 nan 0.000 0.453 292 H N -2.004 117.127 119.070 0.101 0.000 2.489 292 H HA -0.093 4.463 4.556 -0.000 0.000 0.293 292 H C 1.387 176.588 175.328 -0.212 0.000 1.066 292 H CA 1.734 57.790 56.048 0.013 0.000 1.305 292 H CB 0.003 29.695 29.762 -0.116 0.000 1.386 292 H HN 0.666 nan 8.280 nan 0.000 0.551 293 F N 0.064 119.964 119.950 -0.083 0.000 2.298 293 F HA -0.096 4.431 4.527 -0.000 0.000 0.282 293 F C 2.908 178.402 175.800 -0.511 0.000 1.045 293 F CA 0.711 58.434 58.000 -0.462 0.000 1.280 293 F CB -0.582 37.775 39.000 -1.072 0.000 1.114 293 F HN 0.019 nan 8.300 nan 0.000 0.546 294 S N 0.736 116.239 115.700 -0.330 0.000 2.387 294 S HA -0.236 4.234 4.470 -0.000 0.000 0.230 294 S C 1.691 176.211 174.600 -0.134 0.000 1.035 294 S CA 1.399 59.537 58.200 -0.104 0.000 1.014 294 S CB -0.734 62.563 63.200 0.162 0.000 0.836 294 S HN 0.381 nan 8.310 nan 0.000 0.466 295 K N -0.148 120.061 120.400 -0.318 0.000 2.432 295 K HA 0.157 4.477 4.320 -0.000 0.000 0.196 295 K C 0.748 176.819 176.600 -0.883 0.000 1.038 295 K CA 0.946 56.826 56.287 -0.679 0.000 0.986 295 K CB -0.119 31.748 32.500 -1.055 0.000 0.782 295 K HN 0.533 nan 8.250 nan 0.000 0.485 296 F N -0.945 118.852 119.950 -0.255 0.000 2.729 296 F HA 0.098 4.624 4.527 -0.000 0.000 0.304 296 F C 0.602 176.239 175.800 -0.272 0.000 1.008 296 F CA -0.463 57.403 58.000 -0.224 0.000 1.188 296 F CB 0.607 39.494 39.000 -0.190 0.000 0.980 296 F HN -0.375 nan 8.300 nan 0.000 0.627 297 V N 4.309 124.157 119.914 -0.111 0.000 2.267 297 V HA 0.298 4.418 4.120 -0.000 0.000 0.254 297 V C 0.062 175.932 176.094 -0.374 0.000 1.144 297 V CA -0.654 61.480 62.300 -0.276 0.000 0.992 297 V CB -0.612 31.127 31.823 -0.139 0.000 1.199 297 V HN 0.041 nan 8.190 nan 0.000 0.493 298 R N 4.226 124.138 120.500 -0.980 0.000 2.560 298 R HA 0.408 4.748 4.340 -0.000 0.000 0.270 298 R C -2.552 173.559 176.300 -0.316 0.000 1.074 298 R CA -2.783 52.983 56.100 -0.557 0.000 1.140 298 R CB -0.114 29.898 30.300 -0.480 0.000 1.073 298 R HN 0.251 nan 8.270 nan 0.000 0.527 299 P HA 0.009 nan 4.420 nan 0.000 0.264 299 P C 0.679 178.045 177.300 0.109 0.000 1.183 299 P CA 1.084 64.166 63.100 -0.030 0.000 0.763 299 P CB 0.380 32.053 31.700 -0.044 0.000 0.807 300 G N 1.469 110.358 108.800 0.150 0.000 2.254 300 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.225 300 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.225 300 G C -0.018 175.065 174.900 0.305 0.000 1.003 300 G CA -0.526 44.700 45.100 0.210 0.000 0.622 300 G HN 0.483 nan 8.290 nan 0.000 0.507 301 Y N 0.056 120.410 120.300 0.091 0.000 2.480 301 Y HA 0.398 4.948 4.550 -0.000 0.000 0.338 301 Y C 0.801 176.798 175.900 0.162 0.000 1.220 301 Y CA -0.161 58.021 58.100 0.138 0.000 1.430 301 Y CB 1.475 40.036 38.460 0.168 0.000 1.311 301 Y HN 0.154 nan 8.280 nan 0.000 0.575 302 V N 5.320 125.414 119.914 0.299 0.000 2.495 302 V HA 0.385 4.505 4.120 -0.000 0.000 0.298 302 V C -0.336 175.939 176.094 0.301 0.000 1.031 302 V CA -1.022 61.424 62.300 0.244 0.000 0.871 302 V CB 1.473 33.380 31.823 0.139 0.000 0.988 302 V HN 0.824 nan 8.190 nan 0.000 0.432 303 R N 5.574 126.263 120.500 0.314 0.000 2.679 303 R HA 0.415 4.755 4.340 -0.000 0.000 0.268 303 R C -0.284 176.032 176.300 0.028 0.000 1.044 303 R CA 0.160 56.356 56.100 0.159 0.000 1.105 303 R CB 0.466 30.845 30.300 0.131 0.000 0.989 303 R HN 0.812 nan 8.270 nan 0.000 0.447 304 I N -0.938 119.584 120.570 -0.081 0.000 3.002 304 I HA 0.434 4.604 4.170 -0.000 0.000 0.310 304 I C -0.824 175.258 176.117 -0.059 0.000 1.087 304 I CA -1.325 59.954 61.300 -0.036 0.000 1.017 304 I CB 1.884 39.882 38.000 -0.003 0.000 1.226 304 I HN 0.475 nan 8.210 nan 0.000 0.443 305 D N 2.517 122.904 120.400 -0.021 0.000 2.390 305 D HA 0.600 5.240 4.640 -0.000 0.000 0.249 305 D C -0.621 175.675 176.300 -0.006 0.000 1.144 305 D CA 0.373 54.365 54.000 -0.012 0.000 0.880 305 D CB 1.101 41.900 40.800 -0.001 0.000 1.182 305 D HN 0.952 nan 8.370 nan 0.000 0.451 306 A N 2.536 125.359 122.820 0.005 0.000 2.517 306 A HA 0.456 4.776 4.320 -0.000 0.000 0.297 306 A C -0.288 177.319 177.584 0.039 0.000 1.050 306 A CA -0.892 51.161 52.037 0.026 0.000 0.694 306 A CB 1.107 20.136 19.000 0.048 0.000 1.277 306 A HN 0.454 nan 8.150 nan 0.000 0.400 307 T N 2.563 117.127 114.554 0.017 0.000 2.704 307 T HA 0.036 4.386 4.350 -0.000 0.000 0.271 307 T C 1.446 176.178 174.700 0.054 0.000 1.000 307 T CA 1.200 63.305 62.100 0.009 0.000 1.216 307 T CB -0.031 68.809 68.868 -0.047 0.000 0.961 307 T HN 0.747 nan 8.240 nan 0.000 0.515 308 K N 3.025 123.481 120.400 0.094 0.000 2.361 308 K HA 0.044 4.364 4.320 -0.000 0.000 0.196 308 K C 0.875 177.587 176.600 0.187 0.000 1.039 308 K CA 0.536 56.948 56.287 0.209 0.000 1.001 308 K CB 0.477 33.127 32.500 0.250 0.000 0.795 308 K HN 0.552 nan 8.250 nan 0.000 0.495 309 N N 0.942 119.676 118.700 0.057 0.000 2.732 309 N HA 0.152 4.892 4.740 -0.000 0.000 0.235 309 N C -2.236 173.210 175.510 -0.107 0.000 1.466 309 N CA -1.029 51.982 53.050 -0.065 0.000 0.751 309 N CB 1.341 39.831 38.487 0.007 0.000 1.317 309 N HN -0.061 nan 8.380 nan 0.000 0.525 310 P HA 0.119 nan 4.420 nan 0.000 0.231 310 P C -0.560 176.654 177.300 -0.143 0.000 1.168 310 P CA 0.657 63.675 63.100 -0.137 0.000 0.779 310 P CB 0.420 32.014 31.700 -0.177 0.000 0.844 311 N N -1.581 117.017 118.700 -0.170 0.000 2.494 311 N HA 0.475 5.214 4.740 -0.000 0.000 0.270 311 N C -1.302 174.095 175.510 -0.189 0.000 1.285 311 N CA -0.749 52.212 53.050 -0.149 0.000 0.812 311 N CB 1.600 40.008 38.487 -0.133 0.000 1.557 311 N HN -0.157 nan 8.380 nan 0.000 0.487 312 A N 1.410 124.150 122.820 -0.134 0.000 2.583 312 A HA 0.025 4.345 4.320 -0.000 0.000 0.249 312 A C 0.433 177.910 177.584 -0.178 0.000 1.035 312 A CA 0.874 52.835 52.037 -0.127 0.000 0.777 312 A CB -0.975 17.986 19.000 -0.065 0.000 0.942 312 A HN 1.040 nan 8.150 nan 0.000 0.516 313 N N -0.746 117.797 118.700 -0.262 0.000 2.828 313 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 313 N C -0.506 174.743 175.510 -0.435 0.000 1.044 313 N CA 0.808 53.707 53.050 -0.251 0.000 0.851 313 N CB -1.275 37.190 38.487 -0.038 0.000 1.136 313 N HN 0.464 nan 8.380 nan 0.000 0.572 314 V N 1.277 120.828 119.914 -0.604 0.000 2.398 314 V HA 0.443 4.563 4.120 -0.000 0.000 0.286 314 V C -0.462 175.187 176.094 -0.741 0.000 1.026 314 V CA -0.323 61.696 62.300 -0.469 0.000 0.868 314 V CB 0.608 32.290 31.823 -0.236 0.000 0.982 314 V HN 0.071 nan 8.190 nan 0.000 0.443 315 Y N 3.164 123.403 120.300 -0.101 0.000 2.350 315 Y HA 0.697 5.247 4.550 -0.000 0.000 0.338 315 Y C -0.171 175.661 175.900 -0.113 0.000 0.961 315 Y CA -0.971 56.976 58.100 -0.255 0.000 1.100 315 Y CB 2.136 40.224 38.460 -0.620 0.000 1.179 315 Y HN 0.344 nan 8.280 nan 0.000 0.454 316 V N 3.178 123.209 119.914 0.194 0.000 2.588 316 V HA 0.683 4.803 4.120 -0.000 0.000 0.304 316 V C -0.576 175.789 176.094 0.453 0.000 1.042 316 V CA -0.780 61.707 62.300 0.311 0.000 0.877 316 V CB 1.829 33.799 31.823 0.246 0.000 0.996 316 V HN 0.838 nan 8.190 nan 0.000 0.425 317 S N 3.165 119.128 115.700 0.438 0.000 2.599 317 S HA 0.987 5.457 4.470 -0.000 0.000 0.294 317 S C -0.540 174.106 174.600 0.077 0.000 1.094 317 S CA -0.451 57.893 58.200 0.240 0.000 0.931 317 S CB 2.386 65.783 63.200 0.328 0.000 1.093 317 S HN 1.414 nan 8.310 nan 0.000 0.488 318 A N 1.060 123.711 122.820 -0.282 0.000 2.498 318 A HA 0.869 5.189 4.320 -0.000 0.000 0.298 318 A C -1.852 175.355 177.584 -0.628 0.000 1.075 318 A CA -0.833 51.066 52.037 -0.229 0.000 0.714 318 A CB 0.971 19.957 19.000 -0.023 0.000 1.299 318 A HN 0.859 nan 8.150 nan 0.000 0.407 319 Y N 0.131 120.553 120.300 0.203 0.000 2.562 319 Y HA 0.611 5.161 4.550 -0.000 0.000 0.345 319 Y C 0.037 176.038 175.900 0.167 0.000 1.045 319 Y CA -0.889 57.348 58.100 0.229 0.000 1.028 319 Y CB 2.365 41.038 38.460 0.354 0.000 1.297 319 Y HN 0.796 nan 8.280 nan 0.000 0.463 320 K N 0.506 121.042 120.400 0.227 0.000 2.435 320 K HA 0.988 5.308 4.320 -0.000 0.000 0.251 320 K C -0.895 175.534 176.600 -0.285 0.000 0.954 320 K CA -1.083 55.204 56.287 -0.000 0.000 0.820 320 K CB 2.815 35.317 32.500 0.002 0.000 1.292 320 K HN 0.958 nan 8.250 nan 0.000 0.436 321 G N 0.956 109.396 108.800 -0.600 0.000 2.405 321 G HA2 0.306 4.266 3.960 -0.000 0.000 0.303 321 G HA3 0.306 4.266 3.960 -0.000 0.000 0.303 321 G C -1.284 173.227 174.900 -0.648 0.000 1.644 321 G CA -0.203 44.362 45.100 -0.892 0.000 0.899 321 G HN 0.860 nan 8.290 nan 0.000 0.667 322 D N 0.402 120.640 120.400 -0.271 0.000 2.705 322 D HA -0.208 4.432 4.640 -0.000 0.000 0.240 322 D C 0.877 177.151 176.300 -0.043 0.000 1.137 322 D CA 1.701 55.654 54.000 -0.078 0.000 0.677 322 D CB -1.394 39.437 40.800 0.052 0.000 1.049 322 D HN 1.130 nan 8.370 nan 0.000 0.427 323 N N -1.187 117.483 118.700 -0.050 0.000 2.693 323 N HA -0.277 4.463 4.740 -0.000 0.000 0.249 323 N C -0.598 174.911 175.510 -0.002 0.000 1.119 323 N CA 1.529 54.569 53.050 -0.017 0.000 0.717 323 N CB -0.439 38.054 38.487 0.009 0.000 1.071 323 N HN 0.594 nan 8.380 nan 0.000 0.555 324 K N -0.197 120.187 120.400 -0.028 0.000 2.435 324 K HA 0.703 5.023 4.320 -0.000 0.000 0.251 324 K C -0.959 175.654 176.600 0.021 0.000 0.954 324 K CA -0.863 55.442 56.287 0.029 0.000 0.820 324 K CB 2.774 35.337 32.500 0.106 0.000 1.292 324 K HN -0.153 nan 8.250 nan 0.000 0.436 325 V N 2.241 122.202 119.914 0.078 0.000 2.448 325 V HA 0.315 4.435 4.120 -0.000 0.000 0.295 325 V C -0.581 175.619 176.094 0.177 0.000 1.025 325 V CA -0.914 61.454 62.300 0.113 0.000 0.859 325 V CB 1.702 33.579 31.823 0.090 0.000 0.988 325 V HN 0.451 nan 8.190 nan 0.000 0.431 326 V N 6.469 126.545 119.914 0.270 0.000 2.427 326 V HA 0.550 4.670 4.120 -0.000 0.000 0.286 326 V C -0.216 176.060 176.094 0.303 0.000 1.034 326 V CA -0.418 62.058 62.300 0.294 0.000 0.893 326 V CB 1.675 33.725 31.823 0.380 0.000 0.982 326 V HN 0.684 nan 8.190 nan 0.000 0.452 327 I N 4.531 125.239 120.570 0.231 0.000 2.418 327 I HA 0.446 4.616 4.170 -0.000 0.000 0.287 327 I C -0.705 175.550 176.117 0.230 0.000 1.008 327 I CA -0.725 60.712 61.300 0.228 0.000 1.104 327 I CB 2.189 40.252 38.000 0.105 0.000 1.264 327 I HN 0.286 nan 8.210 nan 0.000 0.438 328 V N 5.649 125.693 119.914 0.217 0.000 2.347 328 V HA 0.679 4.798 4.120 -0.000 0.000 0.280 328 V C 0.200 176.413 176.094 0.199 0.000 1.021 328 V CA -0.468 61.876 62.300 0.072 0.000 0.847 328 V CB 1.266 32.943 31.823 -0.245 0.000 0.990 328 V HN 0.799 nan 8.190 nan 0.000 0.444 329 A N 6.817 129.757 122.820 0.200 0.000 2.311 329 A HA 0.866 5.186 4.320 -0.000 0.000 0.306 329 A C -0.728 176.950 177.584 0.156 0.000 1.189 329 A CA -0.441 51.755 52.037 0.265 0.000 0.791 329 A CB 0.577 19.868 19.000 0.486 0.000 1.172 329 A HN 0.777 nan 8.150 nan 0.000 0.481 330 I N 2.564 123.219 120.570 0.142 0.000 2.354 330 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 330 I C -0.147 176.034 176.117 0.107 0.000 0.989 330 I CA -0.611 60.763 61.300 0.124 0.000 1.188 330 I CB 1.742 39.842 38.000 0.166 0.000 1.342 330 I HN 0.597 nan 8.210 nan 0.000 0.457 331 N N 6.137 124.890 118.700 0.087 0.000 2.511 331 N HA 0.249 4.989 4.740 -0.000 0.000 0.249 331 N C -0.056 175.493 175.510 0.064 0.000 0.971 331 N CA -0.379 52.701 53.050 0.050 0.000 0.938 331 N CB 1.104 39.613 38.487 0.037 0.000 1.131 331 N HN 0.494 nan 8.380 nan 0.000 0.505 332 K N 0.588 121.029 120.400 0.069 0.000 2.387 332 K HA 0.089 4.409 4.320 -0.000 0.000 0.198 332 K C 0.622 177.241 176.600 0.032 0.000 1.022 332 K CA -0.170 56.153 56.287 0.061 0.000 1.128 332 K CB 0.250 32.828 32.500 0.129 0.000 0.853 332 K HN 0.574 nan 8.250 nan 0.000 0.523 333 S N 0.142 115.855 115.700 0.022 0.000 2.686 333 S HA 0.221 4.691 4.470 -0.000 0.000 0.270 333 S C 0.642 175.261 174.600 0.032 0.000 1.194 333 S CA -0.746 57.465 58.200 0.018 0.000 0.990 333 S CB 0.837 64.039 63.200 0.002 0.000 1.029 333 S HN 0.048 nan 8.310 nan 0.000 0.560 334 N N 0.322 119.042 118.700 0.033 0.000 2.268 334 N HA 0.177 4.917 4.740 -0.000 0.000 0.204 334 N C -0.753 174.790 175.510 0.054 0.000 1.124 334 N CA 0.175 53.253 53.050 0.047 0.000 0.838 334 N CB 0.473 38.984 38.487 0.040 0.000 0.994 334 N HN 0.570 nan 8.380 nan 0.000 0.489 335 T N -0.174 114.408 114.554 0.047 0.000 2.812 335 T HA 0.409 4.759 4.350 -0.000 0.000 0.282 335 T C 0.607 175.343 174.700 0.060 0.000 0.990 335 T CA -0.716 61.418 62.100 0.056 0.000 0.960 335 T CB 2.099 70.989 68.868 0.037 0.000 0.948 335 T HN 0.079 nan 8.240 nan 0.000 0.438 336 G N 1.887 110.759 108.800 0.120 0.000 2.380 336 G HA2 0.452 4.412 3.960 -0.000 0.000 0.242 336 G HA3 0.452 4.412 3.960 -0.000 0.000 0.242 336 G C 0.072 174.958 174.900 -0.023 0.000 1.298 336 G CA -0.347 44.820 45.100 0.112 0.000 0.878 336 G HN 0.850 nan 8.290 nan 0.000 0.542 337 V N 0.323 120.069 119.914 -0.281 0.000 2.680 337 V HA 0.554 4.674 4.120 -0.000 0.000 0.309 337 V C -0.496 175.483 176.094 -0.192 0.000 1.052 337 V CA -1.740 60.471 62.300 -0.148 0.000 0.908 337 V CB 2.062 33.831 31.823 -0.089 0.000 1.001 337 V HN 0.543 nan 8.190 nan 0.000 0.431 338 N N 3.207 121.942 118.700 0.058 0.000 2.422 338 N HA 0.439 5.179 4.740 -0.000 0.000 0.264 338 N C -0.640 175.022 175.510 0.252 0.000 1.063 338 N CA -0.023 53.169 53.050 0.238 0.000 0.959 338 N CB 1.669 40.328 38.487 0.285 0.000 1.087 338 N HN 0.858 nan 8.380 nan 0.000 0.483 339 Q N 1.169 121.068 119.800 0.165 0.000 2.333 339 Q HA 0.296 4.636 4.340 -0.000 0.000 0.267 339 Q C -0.947 174.705 176.000 -0.580 0.000 1.012 339 Q CA -0.564 55.077 55.803 -0.270 0.000 0.824 339 Q CB 1.231 29.681 28.738 -0.481 0.000 1.290 339 Q HN 0.512 nan 8.270 nan 0.000 0.449 340 N N 3.895 121.931 118.700 -1.107 0.000 2.426 340 N HA 0.299 5.039 4.740 -0.000 0.000 0.257 340 N C -1.279 173.559 175.510 -1.120 0.000 1.002 340 N CA -0.174 52.016 53.050 -1.434 0.000 0.942 340 N CB 0.492 37.822 38.487 -1.927 0.000 1.112 340 N HN 0.373 nan 8.380 nan 0.000 0.499 341 F N 2.926 122.310 119.950 -0.944 0.000 2.385 341 F HA 0.310 4.837 4.527 -0.000 0.000 0.360 341 F C 0.264 175.721 175.800 -0.571 0.000 1.122 341 F CA -0.730 56.767 58.000 -0.840 0.000 1.090 341 F CB 1.392 39.605 39.000 -1.310 0.000 1.150 341 F HN 0.056 nan 8.300 nan 0.000 0.472 342 V N 5.337 125.129 119.914 -0.203 0.000 2.398 342 V HA 0.299 4.419 4.120 -0.000 0.000 0.286 342 V C -0.137 175.948 176.094 -0.015 0.000 1.026 342 V CA -0.750 61.494 62.300 -0.092 0.000 0.868 342 V CB 1.651 33.392 31.823 -0.138 0.000 0.982 342 V HN 0.489 nan 8.190 nan 0.000 0.443 343 L N 5.361 126.609 121.223 0.041 0.000 2.265 343 L HA 0.477 4.817 4.340 -0.000 0.000 0.289 343 L C 0.040 176.932 176.870 0.038 0.000 1.033 343 L CA 0.025 54.898 54.840 0.056 0.000 0.814 343 L CB 1.460 43.576 42.059 0.094 0.000 1.203 343 L HN 0.729 nan 8.230 nan 0.000 0.423 344 Q N 3.950 123.764 119.800 0.023 0.000 2.271 344 Q HA 0.279 4.619 4.340 -0.000 0.000 0.258 344 Q C -0.045 175.967 176.000 0.019 0.000 0.936 344 Q CA -0.559 55.253 55.803 0.016 0.000 0.909 344 Q CB 1.392 30.132 28.738 0.003 0.000 1.253 344 Q HN 0.500 nan 8.270 nan 0.000 0.440 345 N N 0.195 118.906 118.700 0.019 0.000 2.829 345 N HA -0.134 4.606 4.740 -0.000 0.000 0.250 345 N C -0.756 174.767 175.510 0.021 0.000 1.090 345 N CA 1.194 54.254 53.050 0.017 0.000 0.781 345 N CB -1.139 37.356 38.487 0.013 0.000 1.124 345 N HN 0.812 nan 8.380 nan 0.000 0.559 346 G N -0.902 107.914 108.800 0.027 0.000 2.731 346 G HA2 0.584 4.544 3.960 -0.000 0.000 0.298 346 G HA3 0.584 4.544 3.960 -0.000 0.000 0.298 346 G C -0.787 174.132 174.900 0.032 0.000 1.424 346 G CA -0.219 44.898 45.100 0.029 0.000 1.029 346 G HN 0.033 nan 8.290 nan 0.000 0.518 347 S N -0.260 115.456 115.700 0.026 0.000 2.508 347 S HA 0.864 5.333 4.470 -0.000 0.000 0.284 347 S C 0.184 174.798 174.600 0.024 0.000 1.192 347 S CA -0.172 58.043 58.200 0.025 0.000 1.070 347 S CB 1.648 64.860 63.200 0.019 0.000 1.004 347 S HN 1.455 nan 8.310 nan 0.000 0.493 348 A N 1.201 124.034 122.820 0.023 0.000 2.606 348 A HA 0.820 5.140 4.320 -0.000 0.000 0.293 348 A C 0.338 177.921 177.584 -0.001 0.000 1.082 348 A CA -0.400 51.645 52.037 0.012 0.000 0.685 348 A CB 1.425 20.436 19.000 0.019 0.000 1.284 348 A HN 0.657 nan 8.150 nan 0.000 0.408 349 S N 0.236 115.926 115.700 -0.017 0.000 3.039 349 S HA 0.190 4.660 4.470 -0.000 0.000 0.251 349 S C 0.489 175.056 174.600 -0.055 0.000 1.064 349 S CA 0.766 58.951 58.200 -0.026 0.000 0.822 349 S CB -0.273 62.919 63.200 -0.014 0.000 0.802 349 S HN 0.927 nan 8.310 nan 0.000 0.519 350 N N 0.194 118.858 118.700 -0.061 0.000 2.370 350 N HA 0.565 5.305 4.740 -0.000 0.000 0.303 350 N C -1.647 173.785 175.510 -0.130 0.000 1.103 350 N CA -0.430 52.570 53.050 -0.083 0.000 0.848 350 N CB 2.069 40.529 38.487 -0.044 0.000 1.235 350 N HN 0.089 nan 8.380 nan 0.000 0.496 351 V N 1.773 121.574 119.914 -0.188 0.000 2.525 351 V HA 0.484 4.604 4.120 -0.000 0.000 0.299 351 V C -0.476 175.535 176.094 -0.138 0.000 1.034 351 V CA -0.741 61.419 62.300 -0.233 0.000 0.863 351 V CB 1.254 32.726 31.823 -0.586 0.000 0.999 351 V HN 0.765 nan 8.190 nan 0.000 0.423 352 S N 4.459 120.119 115.700 -0.067 0.000 2.681 352 S HA 0.908 5.378 4.470 -0.000 0.000 0.299 352 S C -0.316 174.172 174.600 -0.188 0.000 1.113 352 S CA -0.932 57.168 58.200 -0.167 0.000 1.013 352 S CB 1.770 64.888 63.200 -0.136 0.000 1.076 352 S HN 0.910 nan 8.310 nan 0.000 0.534 353 R N -0.198 119.963 120.500 -0.564 0.000 2.663 353 R HA 0.523 4.863 4.340 -0.000 0.000 0.267 353 R C -2.090 173.797 176.300 -0.687 0.000 1.038 353 R CA -0.942 54.889 56.100 -0.447 0.000 0.886 353 R CB 1.119 31.131 30.300 -0.481 0.000 1.249 353 R HN 0.583 nan 8.270 nan 0.000 0.463 354 W N 1.943 123.065 121.300 -0.297 0.000 2.819 354 W HA 0.564 5.224 4.660 0.000 0.000 0.337 354 W C -1.050 175.414 176.519 -0.092 0.000 1.077 354 W CA -1.035 56.204 57.345 -0.178 0.000 1.226 354 W CB 2.277 31.643 29.460 -0.156 0.000 1.419 354 W HN 0.325 nan 8.180 nan 0.000 0.502 355 I N 1.427 122.079 120.570 0.138 0.000 2.545 355 I HA 0.347 4.516 4.170 -0.000 0.000 0.292 355 I C -0.021 176.177 176.117 0.135 0.000 1.040 355 I CA -0.333 61.038 61.300 0.119 0.000 1.068 355 I CB 2.305 40.306 38.000 0.002 0.000 1.251 355 I HN 0.054 nan 8.210 nan 0.000 0.424 356 T N 3.759 118.406 114.554 0.154 0.000 2.807 356 T HA 0.776 5.126 4.350 -0.000 0.000 0.279 356 T C -0.462 174.173 174.700 -0.109 0.000 0.993 356 T CA -0.532 61.564 62.100 -0.006 0.000 0.970 356 T CB 1.558 70.505 68.868 0.133 0.000 0.950 356 T HN 0.598 nan 8.240 nan 0.000 0.441 357 S N 0.955 116.421 115.700 -0.390 0.000 2.724 357 S HA 0.556 5.026 4.470 -0.000 0.000 0.278 357 S C -0.915 173.237 174.600 -0.748 0.000 1.190 357 S CA -0.733 57.295 58.200 -0.287 0.000 0.860 357 S CB 0.769 63.950 63.200 -0.031 0.000 1.206 357 S HN 0.875 nan 8.310 nan 0.000 0.507 358 S N 1.243 116.708 115.700 -0.392 0.000 2.515 358 S HA 0.423 4.893 4.470 -0.000 0.000 0.285 358 S C 0.411 174.859 174.600 -0.255 0.000 1.265 358 S CA 0.648 58.628 58.200 -0.367 0.000 1.079 358 S CB 0.316 63.520 63.200 0.006 0.000 0.877 358 S HN 1.379 nan 8.310 nan 0.000 0.493 359 S N 0.730 116.261 115.700 -0.281 0.000 3.490 359 S HA -0.137 4.333 4.470 -0.000 0.000 0.301 359 S C 0.088 174.567 174.600 -0.201 0.000 1.233 359 S CA 0.929 59.015 58.200 -0.190 0.000 0.914 359 S CB -2.202 60.933 63.200 -0.108 0.000 1.047 359 S HN 1.989 nan 8.310 nan 0.000 0.602 360 S N 0.658 116.188 115.700 -0.283 0.000 2.614 360 S HA 0.680 5.150 4.470 -0.000 0.000 0.275 360 S C -1.348 173.041 174.600 -0.353 0.000 1.161 360 S CA -0.873 57.173 58.200 -0.256 0.000 0.969 360 S CB 1.388 64.484 63.200 -0.174 0.000 1.059 360 S HN 0.125 nan 8.310 nan 0.000 0.482 361 N N 2.544 120.996 118.700 -0.414 0.000 2.501 361 N HA 0.328 5.068 4.740 -0.000 0.000 0.245 361 N C -0.209 174.958 175.510 -0.572 0.000 0.974 361 N CA -0.552 52.057 53.050 -0.735 0.000 0.941 361 N CB 1.056 38.826 38.487 -1.195 0.000 1.122 361 N HN 0.978 nan 8.380 nan 0.000 0.507 362 L N 1.079 122.137 121.223 -0.275 0.000 3.965 362 L HA -0.278 4.062 4.340 -0.000 0.000 0.499 362 L C -0.119 176.819 176.870 0.113 0.000 1.194 362 L CA 0.892 55.719 54.840 -0.022 0.000 0.707 362 L CB -0.470 41.585 42.059 -0.006 0.000 1.414 362 L HN 0.656 nan 8.230 nan 0.000 0.802 363 Q N 3.802 123.648 119.800 0.077 0.000 2.312 363 Q HA 0.530 4.870 4.340 -0.000 0.000 0.263 363 Q C -2.348 173.615 176.000 -0.061 0.000 0.995 363 Q CA -2.223 53.597 55.803 0.028 0.000 0.853 363 Q CB 1.845 30.539 28.738 -0.072 0.000 1.300 363 Q HN 0.232 nan 8.270 nan 0.000 0.448 364 P HA 0.035 nan 4.420 nan 0.000 0.265 364 P C -0.456 176.625 177.300 -0.365 0.000 1.193 364 P CA 0.270 63.029 63.100 -0.567 0.000 0.765 364 P CB 0.798 32.234 31.700 -0.440 0.000 0.823 365 G N 1.884 110.435 108.800 -0.415 0.000 2.705 365 G HA2 0.415 4.375 3.960 -0.000 0.000 0.299 365 G HA3 0.415 4.375 3.960 -0.000 0.000 0.299 365 G C -0.648 174.112 174.900 -0.234 0.000 1.315 365 G CA -0.469 44.485 45.100 -0.243 0.000 1.045 365 G HN 0.361 nan 8.290 nan 0.000 0.517 366 T N 1.698 116.173 114.554 -0.131 0.000 2.916 366 T HA 0.112 4.462 4.350 -0.000 0.000 0.303 366 T C 0.496 175.133 174.700 -0.105 0.000 1.025 366 T CA -0.118 61.923 62.100 -0.099 0.000 1.142 366 T CB 0.206 69.051 68.868 -0.038 0.000 0.947 366 T HN 0.373 nan 8.240 nan 0.000 0.544 367 N N 2.304 120.937 118.700 -0.112 0.000 2.479 367 N HA 0.314 5.054 4.740 -0.000 0.000 0.257 367 N C -0.393 175.083 175.510 -0.057 0.000 1.232 367 N CA -0.023 52.964 53.050 -0.104 0.000 0.920 367 N CB 0.461 38.889 38.487 -0.098 0.000 1.105 367 N HN 0.454 nan 8.380 nan 0.000 0.444 368 L N 0.213 121.389 121.223 -0.077 0.000 2.301 368 L HA 0.497 4.836 4.340 -0.000 0.000 0.264 368 L C 0.282 177.091 176.870 -0.101 0.000 1.016 368 L CA -0.747 54.061 54.840 -0.053 0.000 0.821 368 L CB 2.077 44.114 42.059 -0.036 0.000 1.346 368 L HN 0.296 nan 8.230 nan 0.000 0.429 369 T N 0.740 115.269 114.554 -0.041 0.000 2.823 369 T HA 0.484 4.834 4.350 -0.000 0.000 0.279 369 T C -0.530 174.156 174.700 -0.023 0.000 0.998 369 T CA -0.402 61.671 62.100 -0.044 0.000 0.994 369 T CB 1.912 70.772 68.868 -0.013 0.000 0.960 369 T HN 0.177 nan 8.240 nan 0.000 0.448 370 V N 4.022 123.909 119.914 -0.046 0.000 2.383 370 V HA 0.566 4.686 4.120 -0.000 0.000 0.275 370 V C 0.167 176.238 176.094 -0.037 0.000 1.036 370 V CA -0.644 61.656 62.300 -0.001 0.000 0.889 370 V CB 0.937 32.767 31.823 0.012 0.000 0.985 370 V HN 1.034 nan 8.190 nan 0.000 0.459 371 S N 2.623 118.255 115.700 -0.114 0.000 2.707 371 S HA 0.682 5.152 4.470 -0.000 0.000 0.303 371 S C 0.369 174.884 174.600 -0.142 0.000 1.132 371 S CA -0.067 58.075 58.200 -0.097 0.000 1.046 371 S CB 1.388 64.550 63.200 -0.063 0.000 1.004 371 S HN 2.051 nan 8.310 nan 0.000 0.483 372 G N 2.994 111.785 108.800 -0.016 0.000 2.256 372 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.272 372 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.272 372 G C 0.372 175.356 174.900 0.141 0.000 1.076 372 G CA -0.137 45.006 45.100 0.073 0.000 0.882 372 G HN 1.232 nan 8.290 nan 0.000 0.497 373 N N -1.729 117.017 118.700 0.077 0.000 2.828 373 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 373 N C 0.214 175.819 175.510 0.159 0.000 1.044 373 N CA 2.531 55.643 53.050 0.104 0.000 0.851 373 N CB -1.636 36.907 38.487 0.094 0.000 1.136 373 N HN 1.576 nan 8.380 nan 0.000 0.572 374 H N -2.247 116.855 119.070 0.054 0.000 2.990 374 H HA 0.708 5.264 4.556 -0.000 0.000 0.343 374 H C -0.726 174.685 175.328 0.139 0.000 1.270 374 H CA -1.091 54.958 56.048 0.001 0.000 1.118 374 H CB 0.920 30.595 29.762 -0.145 0.000 1.861 374 H HN -0.006 nan 8.280 nan 0.000 0.544 375 F N -1.541 118.392 119.950 -0.029 0.000 2.641 375 F HA 0.583 5.110 4.527 -0.000 0.000 0.308 375 F C -2.011 173.832 175.800 0.070 0.000 1.105 375 F CA -1.520 56.477 58.000 -0.005 0.000 0.964 375 F CB 1.047 40.035 39.000 -0.020 0.000 1.294 375 F HN 0.575 nan 8.300 nan 0.000 0.442 376 W N 2.154 123.607 121.300 0.256 0.000 2.449 376 W HA 0.800 5.460 4.660 0.000 0.000 0.331 376 W C -0.403 176.311 176.519 0.324 0.000 1.119 376 W CA -0.387 57.068 57.345 0.184 0.000 1.240 376 W CB 2.068 31.619 29.460 0.152 0.000 1.251 376 W HN 0.896 nan 8.180 nan 0.000 0.576 377 A N 1.765 124.944 122.820 0.598 0.000 2.589 377 A HA 0.453 4.773 4.320 -0.000 0.000 0.296 377 A C -2.157 175.747 177.584 0.533 0.000 1.062 377 A CA -0.760 51.632 52.037 0.591 0.000 0.686 377 A CB 1.160 20.574 19.000 0.690 0.000 1.282 377 A HN 0.722 nan 8.150 nan 0.000 0.404 378 H N 0.931 120.229 119.070 0.380 0.000 2.458 378 H HA 0.717 5.273 4.556 -0.000 0.000 0.330 378 H C -1.081 174.421 175.328 0.291 0.000 1.111 378 H CA -0.437 55.780 56.048 0.281 0.000 1.245 378 H CB 0.881 30.754 29.762 0.184 0.000 1.456 378 H HN 0.511 nan 8.280 nan 0.000 0.488 379 L N 7.827 128.893 121.223 -0.262 0.000 2.295 379 L HA 0.390 4.730 4.340 -0.000 0.000 0.281 379 L C -2.366 174.407 176.870 -0.161 0.000 1.018 379 L CA -2.246 52.561 54.840 -0.056 0.000 0.841 379 L CB 1.397 43.487 42.059 0.053 0.000 1.218 379 L HN 0.563 nan 8.230 nan 0.000 0.424 380 P HA 0.045 nan 4.420 nan 0.000 0.270 380 P C -0.156 177.228 177.300 0.140 0.000 1.223 380 P CA -0.312 62.919 63.100 0.217 0.000 0.785 380 P CB 0.622 32.451 31.700 0.215 0.000 0.923 381 A N 2.739 125.653 122.820 0.157 0.000 2.565 381 A HA -0.022 4.298 4.320 -0.000 0.000 0.237 381 A C 0.441 178.125 177.584 0.165 0.000 1.053 381 A CA 0.226 52.340 52.037 0.128 0.000 0.755 381 A CB -0.757 18.317 19.000 0.123 0.000 0.980 381 A HN 0.640 nan 8.150 nan 0.000 0.506 382 Q N -0.487 119.394 119.800 0.134 0.000 2.447 382 Q HA -0.176 4.164 4.340 -0.000 0.000 0.348 382 Q C 0.090 176.298 176.000 0.346 0.000 1.421 382 Q CA 1.399 57.293 55.803 0.152 0.000 0.978 382 Q CB -2.202 26.613 28.738 0.127 0.000 1.191 382 Q HN 1.523 nan 8.270 nan 0.000 0.371 383 S N -2.490 113.362 115.700 0.254 0.000 2.588 383 S HA 0.798 5.267 4.470 -0.000 0.000 0.275 383 S C -0.783 173.910 174.600 0.155 0.000 1.130 383 S CA -0.407 57.965 58.200 0.285 0.000 0.855 383 S CB 3.197 66.507 63.200 0.185 0.000 1.116 383 S HN 0.445 nan 8.310 nan 0.000 0.472 384 V N 1.768 121.721 119.914 0.066 0.000 2.495 384 V HA 0.789 4.909 4.120 -0.000 0.000 0.298 384 V C -0.949 174.985 176.094 -0.267 0.000 1.031 384 V CA 0.060 62.270 62.300 -0.150 0.000 0.871 384 V CB 1.639 33.287 31.823 -0.291 0.000 0.988 384 V HN 1.131 nan 8.190 nan 0.000 0.432 385 T N 4.672 119.128 114.554 -0.163 0.000 2.829 385 T HA 0.483 4.833 4.350 -0.000 0.000 0.280 385 T C -0.316 174.256 174.700 -0.212 0.000 0.999 385 T CA -0.305 61.680 62.100 -0.193 0.000 0.983 385 T CB 1.439 70.069 68.868 -0.396 0.000 0.968 385 T HN 0.760 nan 8.240 nan 0.000 0.446 386 T N 3.645 118.103 114.554 -0.161 0.000 2.756 386 T HA 0.521 4.871 4.350 -0.000 0.000 0.290 386 T C -0.539 173.907 174.700 -0.425 0.000 0.985 386 T CA -0.384 61.523 62.100 -0.322 0.000 0.955 386 T CB -0.024 68.430 68.868 -0.691 0.000 0.930 386 T HN 0.317 nan 8.240 nan 0.000 0.451 387 F N 2.055 121.921 119.950 -0.140 0.000 2.404 387 F HA 0.544 5.071 4.527 -0.000 0.000 0.339 387 F C 0.251 176.003 175.800 -0.080 0.000 1.105 387 F CA -0.932 57.000 58.000 -0.112 0.000 1.087 387 F CB 1.203 40.111 39.000 -0.153 0.000 1.143 387 F HN 0.159 nan 8.300 nan 0.000 0.491 388 V N 4.205 124.223 119.914 0.172 0.000 2.376 388 V HA 0.346 4.466 4.120 -0.000 0.000 0.287 388 V C -0.581 175.574 176.094 0.102 0.000 1.015 388 V CA -0.835 61.569 62.300 0.173 0.000 0.834 388 V CB 1.481 33.471 31.823 0.278 0.000 1.001 388 V HN 0.485 nan 8.190 nan 0.000 0.428 389 V N 5.476 125.432 119.914 0.070 0.000 2.364 389 V HA 0.351 4.471 4.120 -0.000 0.000 0.272 389 V C 0.321 176.433 176.094 0.030 0.000 1.036 389 V CA -0.543 61.757 62.300 -0.001 0.000 0.880 389 V CB 0.957 32.779 31.823 -0.000 0.000 0.991 389 V HN 0.929 nan 8.190 nan 0.000 0.460 390 N N 0.000 118.708 118.700 0.014 0.000 1.763 390 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 390 N CA 0.000 53.065 53.050 0.025 0.000 0.885 390 N CB 0.000 38.505 38.487 0.029 0.000 1.341 390 N HN 0.000 nan 8.380 nan 0.000 0.667