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 3h8a_1_C DATA FIRST_RESID 1 DATA SEQUENCE SKIVKIIGRE IIDSRGNPTV EAEVHLEGGF VGMAAAPSGA STGSREALEL DATA SEQUENCE RDGDKSRFLG KGVTKAVAAV NGPIAQALIG KDAKDQAGID KIMIDLDGTE DATA SEQUENCE NKSKFGANAI LAVSLANAKA AAAAKGMPLY EHIAELNGTP GKYSMPVPMM DATA SEQUENCE NIINGGEHAD NNVDIQEFMI QPVGAKTVKE AIRMGSEVFH HLAKVLKAKG DATA SEQUENCE MNTAVGDEGG YAPNLGSNAE ALAVIAEAVK AAGYELGKDI TLAMDCAASE DATA SEQUENCE FYKDGKYVLA GEGNKAFTSE EFTHFLEELT KQYPIVSIED GLDESDWDGF DATA SEQUENCE AYQTKVLGDK IQLVGDDLFV TNTKILKEGI EKGIANSILI KFNQIGSLTE DATA SEQUENCE TLAAIKMAKD AGYTAVISHR SGETEDATIA DLAVGTAAGQ IKTGSMSRSD DATA SEQUENCE RVAKYNQLIR IEEALGEKAP YNGRKEIKGQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.009 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 1 S CB 0.000 63.141 63.200 -0.099 0.000 0.593 2 K N 3.279 123.699 120.400 0.033 0.000 2.379 2 K HA 0.341 4.661 4.320 -0.000 0.000 0.284 2 K C -0.275 176.351 176.600 0.044 0.000 1.044 2 K CA -0.298 56.008 56.287 0.032 0.000 0.974 2 K CB 0.292 32.811 32.500 0.032 0.000 0.962 2 K HN 0.584 nan 8.250 nan 0.000 0.474 3 I N 5.557 126.147 120.570 0.033 0.000 2.598 3 I HA -0.103 4.067 4.170 -0.000 0.000 0.284 3 I C 1.277 177.418 176.117 0.040 0.000 1.140 3 I CA -0.090 61.235 61.300 0.041 0.000 1.420 3 I CB 0.908 38.924 38.000 0.027 0.000 1.387 3 I HN 0.563 nan 8.210 nan 0.000 0.553 4 V N 2.297 122.244 119.914 0.055 0.000 3.645 4 V HA 0.365 4.485 4.120 -0.000 0.000 0.275 4 V C 0.440 176.544 176.094 0.017 0.000 1.356 4 V CA 0.256 62.577 62.300 0.034 0.000 1.051 4 V CB -0.107 31.736 31.823 0.033 0.000 0.828 4 V HN 0.786 nan 8.190 nan 0.000 0.441 5 K N 0.435 120.857 120.400 0.038 0.000 2.583 5 K HA 0.582 4.902 4.320 -0.000 0.000 0.260 5 K C -2.151 174.485 176.600 0.059 0.000 0.931 5 K CA -0.588 55.699 56.287 0.000 0.000 0.849 5 K CB 2.598 35.033 32.500 -0.108 0.000 1.347 5 K HN 0.274 nan 8.250 nan 0.000 0.425 6 I N 5.364 125.947 120.570 0.023 0.000 2.499 6 I HA 0.427 4.597 4.170 -0.000 0.000 0.288 6 I C -0.622 175.501 176.117 0.009 0.000 1.048 6 I CA -0.906 60.417 61.300 0.040 0.000 1.062 6 I CB 1.812 39.815 38.000 0.005 0.000 1.238 6 I HN 0.448 nan 8.210 nan 0.000 0.426 7 I N 4.608 125.199 120.570 0.035 0.000 2.433 7 I HA 0.576 4.746 4.170 -0.000 0.000 0.292 7 I C 0.402 176.522 176.117 0.005 0.000 1.001 7 I CA -0.366 60.939 61.300 0.008 0.000 1.119 7 I CB 2.167 40.176 38.000 0.014 0.000 1.289 7 I HN 0.613 nan 8.210 nan 0.000 0.438 8 G N 4.927 113.719 108.800 -0.015 0.000 2.420 8 G HA2 0.830 4.789 3.960 -0.000 0.000 0.331 8 G HA3 0.830 4.789 3.960 -0.000 0.000 0.331 8 G C -1.104 173.788 174.900 -0.013 0.000 1.168 8 G CA -0.611 44.477 45.100 -0.020 0.000 0.936 8 G HN 0.734 nan 8.290 nan 0.000 0.479 9 R N 0.285 120.777 120.500 -0.013 0.000 2.739 9 R HA 0.535 4.875 4.340 -0.000 0.000 0.271 9 R C -1.306 174.983 176.300 -0.017 0.000 1.010 9 R CA -0.899 55.196 56.100 -0.008 0.000 0.897 9 R CB 1.906 32.207 30.300 0.001 0.000 1.236 9 R HN 0.449 nan 8.270 nan 0.000 0.466 10 E N 3.327 123.519 120.200 -0.014 0.000 2.105 10 E HA 0.264 4.614 4.350 -0.000 0.000 0.285 10 E C -0.267 176.312 176.600 -0.034 0.000 1.055 10 E CA -0.585 55.793 56.400 -0.037 0.000 0.843 10 E CB 0.634 30.320 29.700 -0.025 0.000 1.067 10 E HN 0.489 nan 8.360 nan 0.000 0.398 11 I N 0.777 121.313 120.570 -0.057 0.000 3.540 11 I HA 0.546 4.715 4.170 -0.000 0.000 0.288 11 I C -0.680 175.383 176.117 -0.089 0.000 1.169 11 I CA -1.207 60.067 61.300 -0.043 0.000 1.038 11 I CB 1.340 39.325 38.000 -0.025 0.000 1.338 11 I HN 0.225 nan 8.210 nan 0.000 0.507 12 I N 2.377 122.913 120.570 -0.057 0.000 2.433 12 I HA 0.329 4.499 4.170 -0.000 0.000 0.292 12 I C -0.676 175.412 176.117 -0.048 0.000 1.001 12 I CA -0.269 60.989 61.300 -0.070 0.000 1.119 12 I CB 1.104 39.099 38.000 -0.009 0.000 1.289 12 I HN 0.734 nan 8.210 nan 0.000 0.438 13 D N 3.551 123.914 120.400 -0.061 0.000 2.447 13 D HA 0.080 4.720 4.640 -0.000 0.000 0.265 13 D C 1.051 177.335 176.300 -0.026 0.000 1.250 13 D CA -0.336 53.639 54.000 -0.041 0.000 1.046 13 D CB 0.582 41.353 40.800 -0.047 0.000 1.095 13 D HN 0.448 nan 8.370 nan 0.000 0.555 14 S N -1.007 114.678 115.700 -0.025 0.000 2.507 14 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 14 S C 1.302 175.890 174.600 -0.019 0.000 0.988 14 S CA 0.269 58.457 58.200 -0.020 0.000 0.944 14 S CB -0.372 62.812 63.200 -0.028 0.000 0.762 14 S HN 0.515 nan 8.310 nan 0.000 0.526 15 R N 0.368 120.854 120.500 -0.023 0.000 2.362 15 R HA 0.311 4.651 4.340 -0.000 0.000 0.227 15 R C 1.315 177.617 176.300 0.003 0.000 0.905 15 R CA 0.375 56.465 56.100 -0.016 0.000 1.067 15 R CB 0.201 30.484 30.300 -0.028 0.000 1.078 15 R HN 0.542 nan 8.270 nan 0.000 0.516 16 G N 1.436 110.239 108.800 0.005 0.000 2.141 16 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.242 16 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.242 16 G C -0.330 174.585 174.900 0.025 0.000 0.982 16 G CA -0.136 44.984 45.100 0.033 0.000 0.662 16 G HN 0.396 nan 8.290 nan 0.000 0.527 17 N N 1.327 120.005 118.700 -0.037 0.000 2.487 17 N HA 0.560 5.299 4.740 -0.000 0.000 0.292 17 N C -2.706 172.660 175.510 -0.241 0.000 1.108 17 N CA -1.719 51.264 53.050 -0.111 0.000 0.956 17 N CB 1.517 39.964 38.487 -0.067 0.000 1.176 17 N HN 0.010 nan 8.380 nan 0.000 0.484 18 P HA 0.041 nan 4.420 nan 0.000 0.267 18 P C -0.595 176.566 177.300 -0.231 0.000 1.200 18 P CA 0.171 62.989 63.100 -0.469 0.000 0.772 18 P CB 0.890 32.185 31.700 -0.675 0.000 0.855 19 T N 1.072 115.525 114.554 -0.168 0.000 2.787 19 T HA 0.425 4.775 4.350 -0.000 0.000 0.297 19 T C -1.245 173.407 174.700 -0.079 0.000 1.221 19 T CA -0.595 61.445 62.100 -0.100 0.000 1.006 19 T CB 0.839 69.667 68.868 -0.066 0.000 1.328 19 T HN -0.052 nan 8.240 nan 0.000 0.509 20 V N 2.707 122.588 119.914 -0.055 0.000 2.432 20 V HA 0.533 4.652 4.120 -0.000 0.000 0.275 20 V C 0.176 176.246 176.094 -0.039 0.000 1.043 20 V CA -0.427 61.846 62.300 -0.045 0.000 0.925 20 V CB 1.171 32.970 31.823 -0.039 0.000 0.985 20 V HN 0.845 nan 8.190 nan 0.000 0.466 21 E N 3.455 123.636 120.200 -0.033 0.000 2.212 21 E HA 0.780 5.130 4.350 -0.000 0.000 0.268 21 E C -0.866 175.721 176.600 -0.021 0.000 0.902 21 E CA -0.706 55.679 56.400 -0.025 0.000 0.779 21 E CB 1.973 31.664 29.700 -0.016 0.000 1.172 21 E HN 0.835 nan 8.360 nan 0.000 0.409 22 A N 3.795 126.603 122.820 -0.021 0.000 2.414 22 A HA 0.488 4.808 4.320 -0.000 0.000 0.306 22 A C -1.338 176.246 177.584 -0.000 0.000 1.054 22 A CA -0.848 51.181 52.037 -0.013 0.000 0.724 22 A CB 1.247 20.229 19.000 -0.029 0.000 1.267 22 A HN 0.713 nan 8.150 nan 0.000 0.418 23 E N 1.239 121.458 120.200 0.031 0.000 2.187 23 E HA 0.633 4.983 4.350 -0.000 0.000 0.268 23 E C -1.352 175.303 176.600 0.091 0.000 0.896 23 E CA -0.895 55.530 56.400 0.042 0.000 0.766 23 E CB 2.096 31.851 29.700 0.093 0.000 1.142 23 E HN 0.206 nan 8.360 nan 0.000 0.408 24 V N 2.983 122.903 119.914 0.011 0.000 2.417 24 V HA 0.270 4.390 4.120 -0.000 0.000 0.291 24 V C -1.019 175.059 176.094 -0.026 0.000 1.024 24 V CA -0.779 61.549 62.300 0.047 0.000 0.861 24 V CB 1.011 32.837 31.823 0.006 0.000 0.985 24 V HN 0.663 nan 8.190 nan 0.000 0.436 25 H N 4.411 123.488 119.070 0.012 0.000 2.466 25 H HA 0.714 5.270 4.556 -0.000 0.000 0.338 25 H C -0.771 174.580 175.328 0.039 0.000 1.091 25 H CA -0.603 55.459 56.048 0.024 0.000 1.207 25 H CB 1.568 31.333 29.762 0.005 0.000 1.466 25 H HN 0.338 nan 8.280 nan 0.000 0.493 26 L N 1.303 122.625 121.223 0.165 0.000 2.330 26 L HA 0.263 4.603 4.340 -0.000 0.000 0.271 26 L C 0.583 177.546 176.870 0.154 0.000 1.013 26 L CA -0.819 54.118 54.840 0.161 0.000 0.816 26 L CB 1.340 43.526 42.059 0.211 0.000 1.287 26 L HN 0.703 nan 8.230 nan 0.000 0.435 27 E N 0.720 120.994 120.200 0.123 0.000 2.608 27 E HA 0.203 4.553 4.350 -0.000 0.000 0.259 27 E C 0.893 177.553 176.600 0.100 0.000 0.951 27 E CA 1.150 57.602 56.400 0.087 0.000 0.945 27 E CB 0.200 29.946 29.700 0.076 0.000 0.916 27 E HN 0.787 nan 8.360 nan 0.000 0.477 28 G N 2.718 111.505 108.800 -0.021 0.000 2.194 28 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.236 28 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.236 28 G C 0.848 175.486 174.900 -0.437 0.000 0.987 28 G CA 0.235 45.224 45.100 -0.185 0.000 0.635 28 G HN 1.596 nan 8.290 nan 0.000 0.520 29 G N -1.251 107.385 108.800 -0.273 0.000 2.176 29 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.232 29 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.232 29 G C 0.391 175.131 174.900 -0.267 0.000 0.986 29 G CA 0.238 45.193 45.100 -0.242 0.000 0.643 29 G HN 1.271 nan 8.290 nan 0.000 0.522 30 F N 0.145 120.077 119.950 -0.029 0.000 2.572 30 F HA 0.509 5.036 4.527 -0.000 0.000 0.370 30 F C 0.829 176.551 175.800 -0.129 0.000 1.103 30 F CA 0.237 58.196 58.000 -0.070 0.000 1.286 30 F CB 1.407 40.366 39.000 -0.070 0.000 1.105 30 F HN 0.117 nan 8.300 nan 0.000 0.583 31 V N 2.323 122.235 119.914 -0.004 0.000 2.841 31 V HA 0.892 5.012 4.120 -0.000 0.000 0.310 31 V C -0.569 175.449 176.094 -0.127 0.000 1.090 31 V CA -0.327 61.838 62.300 -0.224 0.000 0.930 31 V CB 1.938 33.496 31.823 -0.442 0.000 1.014 31 V HN 0.871 nan 8.190 nan 0.000 0.425 32 G N 5.296 114.012 108.800 -0.140 0.000 2.542 32 G HA2 0.707 4.667 3.960 -0.000 0.000 0.311 32 G HA3 0.707 4.667 3.960 -0.000 0.000 0.311 32 G C -1.278 173.574 174.900 -0.079 0.000 1.298 32 G CA -0.660 44.391 45.100 -0.082 0.000 0.973 32 G HN 0.910 nan 8.290 nan 0.000 0.487 33 M N 1.855 121.426 119.600 -0.049 0.000 2.393 33 M HA 0.729 5.209 4.480 -0.000 0.000 0.299 33 M C -0.978 175.310 176.300 -0.019 0.000 1.103 33 M CA -0.608 54.672 55.300 -0.032 0.000 0.910 33 M CB 2.199 34.785 32.600 -0.024 0.000 1.659 33 M HN 0.804 nan 8.290 nan 0.000 0.445 34 A N 2.801 125.608 122.820 -0.022 0.000 2.594 34 A HA 1.000 5.320 4.320 -0.000 0.000 0.291 34 A C -1.920 175.647 177.584 -0.028 0.000 1.105 34 A CA -0.505 51.519 52.037 -0.022 0.000 0.694 34 A CB 1.663 20.638 19.000 -0.040 0.000 1.291 34 A HN 1.030 nan 8.150 nan 0.000 0.410 35 A N -0.088 122.719 122.820 -0.022 0.000 2.401 35 A HA 0.862 5.182 4.320 -0.000 0.000 0.310 35 A C 0.027 177.591 177.584 -0.032 0.000 1.075 35 A CA -0.009 52.013 52.037 -0.025 0.000 0.746 35 A CB 1.257 20.252 19.000 -0.008 0.000 1.277 35 A HN 2.428 nan 8.150 nan 0.000 0.425 36 A N 3.238 126.033 122.820 -0.042 0.000 2.366 36 A HA 0.703 5.023 4.320 -0.000 0.000 0.272 36 A C -2.211 175.383 177.584 0.017 0.000 1.135 36 A CA -1.374 50.645 52.037 -0.031 0.000 0.804 36 A CB -0.289 18.685 19.000 -0.043 0.000 1.064 36 A HN 0.603 nan 8.150 nan 0.000 0.499 37 P HA 0.182 nan 4.420 nan 0.000 0.277 37 P C 0.079 177.399 177.300 0.034 0.000 1.276 37 P CA -0.279 62.858 63.100 0.063 0.000 0.788 37 P CB 0.484 32.254 31.700 0.116 0.000 1.114 38 S N -1.379 114.327 115.700 0.010 0.000 2.580 38 S HA 0.626 5.096 4.470 -0.000 0.000 0.274 38 S C 0.450 175.061 174.600 0.017 0.000 1.329 38 S CA -0.009 58.190 58.200 -0.001 0.000 1.036 38 S CB 0.305 63.493 63.200 -0.019 0.000 0.919 38 S HN 0.771 nan 8.310 nan 0.000 0.515 39 G N 0.170 108.981 108.800 0.019 0.000 3.021 39 G HA2 0.713 4.673 3.960 -0.000 0.000 0.290 39 G HA3 0.713 4.673 3.960 -0.000 0.000 0.290 39 G C -0.950 173.967 174.900 0.027 0.000 1.291 39 G CA -0.611 44.508 45.100 0.032 0.000 0.834 39 G HN 1.175 nan 8.290 nan 0.000 0.564 40 A N -0.355 122.485 122.820 0.034 0.000 2.366 40 A HA 0.601 4.921 4.320 -0.000 0.000 0.272 40 A C 0.966 178.567 177.584 0.028 0.000 1.135 40 A CA 0.319 52.375 52.037 0.032 0.000 0.804 40 A CB 1.153 20.175 19.000 0.037 0.000 1.064 40 A HN 0.739 nan 8.150 nan 0.000 0.499 41 S N 0.633 116.347 115.700 0.025 0.000 2.548 41 S HA 0.185 4.655 4.470 -0.000 0.000 0.215 41 S C 0.532 175.146 174.600 0.023 0.000 0.976 41 S CA 0.645 58.858 58.200 0.023 0.000 0.908 41 S CB 0.004 63.216 63.200 0.021 0.000 0.781 41 S HN 0.811 nan 8.310 nan 0.000 0.519 42 T N 0.486 115.055 114.554 0.025 0.000 2.933 42 T HA 0.661 5.010 4.350 -0.000 0.000 0.305 42 T C -0.509 174.207 174.700 0.028 0.000 1.092 42 T CA 0.157 62.272 62.100 0.025 0.000 1.008 42 T CB 1.660 70.543 68.868 0.025 0.000 1.102 42 T HN 0.424 nan 8.240 nan 0.000 0.469 43 G N 0.863 109.679 108.800 0.027 0.000 2.334 43 G HA2 0.244 4.204 3.960 -0.000 0.000 0.566 43 G HA3 0.244 4.204 3.960 -0.000 0.000 0.566 43 G C 0.153 175.070 174.900 0.029 0.000 1.413 43 G CA 0.195 45.313 45.100 0.030 0.000 0.993 43 G HN 1.123 nan 8.290 nan 0.000 0.642 44 S N -1.434 114.285 115.700 0.032 0.000 2.603 44 S HA 0.244 4.714 4.470 -0.000 0.000 0.232 44 S C 1.379 176.001 174.600 0.036 0.000 1.016 44 S CA 0.373 58.590 58.200 0.029 0.000 0.976 44 S CB 0.445 63.660 63.200 0.025 0.000 0.921 44 S HN 0.679 nan 8.310 nan 0.000 0.516 45 R N 1.275 121.802 120.500 0.045 0.000 2.373 45 R HA 0.339 4.679 4.340 -0.000 0.000 0.221 45 R C 0.247 176.582 176.300 0.060 0.000 0.893 45 R CA 0.230 56.365 56.100 0.058 0.000 1.049 45 R CB 0.433 30.777 30.300 0.074 0.000 1.119 45 R HN 0.712 nan 8.270 nan 0.000 0.535 46 E N 0.421 120.652 120.200 0.052 0.000 2.369 46 E HA 0.632 4.982 4.350 -0.000 0.000 0.270 46 E C -1.139 175.487 176.600 0.043 0.000 0.909 46 E CA -1.166 55.266 56.400 0.053 0.000 0.775 46 E CB 1.561 31.296 29.700 0.058 0.000 1.270 46 E HN -0.037 nan 8.360 nan 0.000 0.445 47 A N 2.020 124.866 122.820 0.043 0.000 2.531 47 A HA 0.275 4.595 4.320 -0.000 0.000 0.236 47 A C -0.518 177.087 177.584 0.035 0.000 1.062 47 A CA -0.172 51.886 52.037 0.036 0.000 0.760 47 A CB -0.022 19.000 19.000 0.038 0.000 0.995 47 A HN 0.384 nan 8.150 nan 0.000 0.501 48 L N 2.109 123.349 121.223 0.028 0.000 2.295 48 L HA 0.331 4.671 4.340 -0.000 0.000 0.285 48 L C 0.807 177.694 176.870 0.028 0.000 1.035 48 L CA -0.265 54.591 54.840 0.027 0.000 0.806 48 L CB 1.369 43.440 42.059 0.021 0.000 1.214 48 L HN 0.914 nan 8.230 nan 0.000 0.426 49 E N 2.579 122.795 120.200 0.027 0.000 2.373 49 E HA 0.329 4.679 4.350 -0.000 0.000 0.263 49 E C -0.889 175.725 176.600 0.025 0.000 1.073 49 E CA -0.692 55.722 56.400 0.024 0.000 0.894 49 E CB 1.258 30.969 29.700 0.017 0.000 1.008 49 E HN 0.344 nan 8.360 nan 0.000 0.420 50 L N 2.893 124.133 121.223 0.028 0.000 2.272 50 L HA 0.377 4.717 4.340 -0.000 0.000 0.289 50 L C -0.736 176.147 176.870 0.021 0.000 1.032 50 L CA -0.333 54.525 54.840 0.031 0.000 0.810 50 L CB 0.916 43.005 42.059 0.050 0.000 1.205 50 L HN 0.517 nan 8.230 nan 0.000 0.422 51 R N 3.147 123.660 120.500 0.021 0.000 2.711 51 R HA 0.324 4.663 4.340 -0.000 0.000 0.284 51 R C -0.148 176.169 176.300 0.028 0.000 0.968 51 R CA -0.730 55.380 56.100 0.018 0.000 0.924 51 R CB 1.569 31.880 30.300 0.017 0.000 1.162 51 R HN 0.604 nan 8.270 nan 0.000 0.465 52 D N 0.490 120.910 120.400 0.034 0.000 2.234 52 D HA 0.024 4.664 4.640 -0.000 0.000 0.205 52 D C 1.130 177.455 176.300 0.042 0.000 0.962 52 D CA 1.322 55.348 54.000 0.042 0.000 0.855 52 D CB 0.131 40.963 40.800 0.054 0.000 0.951 52 D HN 0.919 nan 8.370 nan 0.000 0.500 53 G N 1.421 110.247 108.800 0.045 0.000 2.155 53 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 53 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 53 G C -0.026 174.900 174.900 0.043 0.000 0.983 53 G CA 0.378 45.502 45.100 0.041 0.000 0.676 53 G HN 0.364 nan 8.290 nan 0.000 0.528 54 D N 0.316 120.747 120.400 0.052 0.000 2.441 54 D HA 0.367 5.007 4.640 -0.000 0.000 0.221 54 D C 1.489 177.819 176.300 0.050 0.000 1.156 54 D CA -0.477 53.552 54.000 0.048 0.000 0.896 54 D CB 0.306 41.137 40.800 0.052 0.000 1.028 54 D HN 0.295 nan 8.370 nan 0.000 0.509 55 K N 1.033 121.456 120.400 0.038 0.000 2.360 55 K HA -0.132 4.188 4.320 -0.000 0.000 0.201 55 K C 1.668 178.281 176.600 0.021 0.000 1.046 55 K CA 0.920 57.227 56.287 0.033 0.000 0.940 55 K CB 0.128 32.642 32.500 0.025 0.000 0.748 55 K HN 0.298 nan 8.250 nan 0.000 0.465 56 S N 0.305 116.014 115.700 0.015 0.000 2.603 56 S HA 0.034 4.504 4.470 -0.000 0.000 0.220 56 S C 0.291 174.875 174.600 -0.026 0.000 0.967 56 S CA -0.164 58.033 58.200 -0.005 0.000 0.920 56 S CB 0.218 63.416 63.200 -0.003 0.000 0.773 56 S HN 0.108 nan 8.310 nan 0.000 0.529 57 R N -0.236 120.266 120.500 0.003 0.000 2.510 57 R HA 0.350 4.690 4.340 -0.000 0.000 0.294 57 R C -1.107 175.264 176.300 0.118 0.000 1.056 57 R CA -0.625 55.462 56.100 -0.022 0.000 0.918 57 R CB 0.616 30.948 30.300 0.053 0.000 1.187 57 R HN 0.280 nan 8.270 nan 0.000 0.437 58 F N 3.030 122.984 119.950 0.008 0.000 3.093 58 F HA -0.260 4.267 4.527 -0.000 0.000 0.287 58 F C 0.274 176.079 175.800 0.009 0.000 0.882 58 F CA 0.482 58.487 58.000 0.008 0.000 1.063 58 F CB -1.213 37.792 39.000 0.008 0.000 1.097 58 F HN 0.645 nan 8.300 nan 0.000 0.604 59 L N -0.774 120.525 121.223 0.126 0.000 3.717 59 L HA -0.164 4.176 4.340 -0.000 0.000 0.414 59 L C 1.408 178.334 176.870 0.093 0.000 1.228 59 L CA 1.515 56.409 54.840 0.090 0.000 0.918 59 L CB -1.792 40.316 42.059 0.082 0.000 1.865 59 L HN 1.111 nan 8.230 nan 0.000 0.922 60 G N -1.803 107.060 108.800 0.106 0.000 2.159 60 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.256 60 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.256 60 G C 0.928 175.879 174.900 0.085 0.000 0.977 60 G CA 0.442 45.593 45.100 0.085 0.000 0.652 60 G HN 0.466 nan 8.290 nan 0.000 0.531 61 K N 0.657 121.126 120.400 0.114 0.000 2.372 61 K HA 0.319 4.639 4.320 -0.000 0.000 0.200 61 K C 1.606 178.202 176.600 -0.006 0.000 1.022 61 K CA 0.137 56.454 56.287 0.050 0.000 1.125 61 K CB 0.658 33.178 32.500 0.033 0.000 0.855 61 K HN 0.412 nan 8.250 nan 0.000 0.524 62 G N 1.095 109.942 108.800 0.077 0.000 2.562 62 G HA2 0.077 4.037 3.960 -0.000 0.000 0.233 62 G HA3 0.077 4.037 3.960 -0.000 0.000 0.233 62 G C 0.588 175.478 174.900 -0.017 0.000 1.266 62 G CA -0.229 44.896 45.100 0.042 0.000 0.852 62 G HN 0.123 nan 8.290 nan 0.000 0.581 63 V N -0.627 119.257 119.914 -0.050 0.000 2.915 63 V HA 0.236 4.356 4.120 -0.000 0.000 0.364 63 V C 1.653 177.743 176.094 -0.006 0.000 1.354 63 V CA 0.499 62.780 62.300 -0.031 0.000 1.213 63 V CB -0.422 31.366 31.823 -0.058 0.000 1.268 63 V HN 0.879 nan 8.190 nan 0.000 0.557 64 T N -2.129 112.436 114.554 0.019 0.000 2.915 64 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 64 T C 1.613 176.326 174.700 0.021 0.000 1.071 64 T CA 1.633 63.748 62.100 0.025 0.000 1.132 64 T CB -0.321 68.573 68.868 0.044 0.000 0.878 64 T HN 0.557 nan 8.240 nan 0.000 0.479 65 K N 1.190 121.607 120.400 0.028 0.000 2.025 65 K HA 0.196 4.516 4.320 -0.000 0.000 0.207 65 K C 2.858 179.480 176.600 0.037 0.000 1.049 65 K CA 1.133 57.443 56.287 0.038 0.000 0.933 65 K CB -0.457 32.072 32.500 0.048 0.000 0.714 65 K HN 0.434 nan 8.250 nan 0.000 0.438 66 A N 1.080 123.918 122.820 0.030 0.000 1.902 66 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 66 A C 2.361 179.937 177.584 -0.014 0.000 1.181 66 A CA 1.380 53.431 52.037 0.024 0.000 0.623 66 A CB -0.668 18.342 19.000 0.018 0.000 0.818 66 A HN 0.069 nan 8.150 nan 0.000 0.443 67 V N -0.146 119.758 119.914 -0.016 0.000 2.343 67 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 67 V C 3.055 179.126 176.094 -0.038 0.000 1.051 67 V CA 1.923 64.206 62.300 -0.028 0.000 1.036 67 V CB -1.199 30.614 31.823 -0.017 0.000 0.654 67 V HN 0.619 nan 8.190 nan 0.000 0.451 68 A N -0.046 122.760 122.820 -0.024 0.000 1.933 68 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 68 A C 2.434 179.974 177.584 -0.072 0.000 1.175 68 A CA 2.090 54.109 52.037 -0.030 0.000 0.628 68 A CB -0.757 18.241 19.000 -0.004 0.000 0.814 68 A HN 0.574 nan 8.150 nan 0.000 0.444 69 A N -0.436 122.328 122.820 -0.094 0.000 1.883 69 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 69 A C 2.237 179.618 177.584 -0.338 0.000 1.186 69 A CA 1.882 53.760 52.037 -0.265 0.000 0.624 69 A CB -1.055 17.788 19.000 -0.263 0.000 0.822 69 A HN 0.422 nan 8.150 nan 0.000 0.444 70 V N 1.092 120.881 119.914 -0.209 0.000 2.255 70 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 70 V C 2.223 178.239 176.094 -0.130 0.000 1.051 70 V CA 2.233 64.436 62.300 -0.162 0.000 1.018 70 V CB -0.939 30.827 31.823 -0.095 0.000 0.641 70 V HN 0.570 nan 8.190 nan 0.000 0.445 71 N N 0.068 118.709 118.700 -0.098 0.000 2.396 71 N HA -0.041 4.699 4.740 -0.000 0.000 0.180 71 N C 1.334 176.799 175.510 -0.076 0.000 1.028 71 N CA 1.371 54.378 53.050 -0.071 0.000 0.893 71 N CB 0.100 38.558 38.487 -0.049 0.000 0.967 71 N HN 0.583 nan 8.380 nan 0.000 0.440 72 G N 1.313 110.053 108.800 -0.101 0.000 2.583 72 G HA2 0.074 4.034 3.960 -0.000 0.000 0.214 72 G HA3 0.074 4.034 3.960 -0.000 0.000 0.214 72 G C -1.351 173.484 174.900 -0.108 0.000 2.072 72 G CA 0.017 45.067 45.100 -0.084 0.000 0.745 72 G HN 0.082 nan 8.290 nan 0.000 0.762 73 P HA -0.046 nan 4.420 nan 0.000 0.215 73 P C 1.912 179.093 177.300 -0.197 0.000 1.157 73 P CA 1.123 64.135 63.100 -0.146 0.000 0.868 73 P CB 0.077 31.683 31.700 -0.156 0.000 0.788 74 I N -0.003 120.357 120.570 -0.349 0.000 2.163 74 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 74 I C 2.684 178.724 176.117 -0.128 0.000 1.081 74 I CA 1.506 62.649 61.300 -0.262 0.000 1.353 74 I CB -0.903 36.905 38.000 -0.320 0.000 1.054 74 I HN -0.097 nan 8.210 nan 0.000 0.407 75 A N 0.170 122.920 122.820 -0.116 0.000 1.883 75 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 75 A C 2.256 179.812 177.584 -0.047 0.000 1.186 75 A CA 1.759 53.756 52.037 -0.067 0.000 0.624 75 A CB -0.728 18.236 19.000 -0.060 0.000 0.822 75 A HN 0.487 nan 8.150 nan 0.000 0.444 76 Q N -0.967 118.802 119.800 -0.051 0.000 2.167 76 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 76 Q C 2.381 178.370 176.000 -0.017 0.000 0.970 76 Q CA 1.154 56.940 55.803 -0.029 0.000 0.855 76 Q CB -0.333 28.391 28.738 -0.024 0.000 0.911 76 Q HN 0.700 nan 8.270 nan 0.000 0.438 77 A N 0.591 123.399 122.820 -0.020 0.000 1.969 77 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 77 A C 1.911 179.495 177.584 -0.001 0.000 1.169 77 A CA 0.979 53.015 52.037 -0.001 0.000 0.635 77 A CB -0.291 18.716 19.000 0.012 0.000 0.810 77 A HN 0.270 nan 8.150 nan 0.000 0.445 78 L N -0.706 120.512 121.223 -0.010 0.000 2.416 78 L HA 0.225 4.565 4.340 -0.000 0.000 0.216 78 L C 0.406 177.276 176.870 0.000 0.000 1.098 78 L CA -0.259 54.579 54.840 -0.004 0.000 0.840 78 L CB -0.235 41.819 42.059 -0.009 0.000 0.981 78 L HN 0.224 nan 8.230 nan 0.000 0.462 79 I N 0.809 121.377 120.570 -0.003 0.000 2.775 79 I HA -0.076 4.094 4.170 -0.000 0.000 0.290 79 I C 1.477 177.597 176.117 0.005 0.000 1.203 79 I CA 1.286 62.587 61.300 0.002 0.000 1.433 79 I CB 0.453 38.452 38.000 -0.003 0.000 1.354 79 I HN 0.383 nan 8.210 nan 0.000 0.579 80 G N 4.293 113.099 108.800 0.010 0.000 2.225 80 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.254 80 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.254 80 G C 0.303 175.209 174.900 0.010 0.000 0.988 80 G CA -0.336 44.770 45.100 0.010 0.000 0.625 80 G HN 0.465 nan 8.290 nan 0.000 0.527 81 K N 0.956 121.361 120.400 0.010 0.000 2.090 81 K HA 0.469 4.788 4.320 -0.000 0.000 0.250 81 K C -0.454 176.151 176.600 0.008 0.000 1.004 81 K CA -0.846 55.447 56.287 0.009 0.000 0.919 81 K CB 0.828 33.333 32.500 0.008 0.000 1.045 81 K HN 0.180 nan 8.250 nan 0.000 0.471 82 D N 0.937 121.340 120.400 0.006 0.000 2.374 82 D HA 0.184 4.824 4.640 -0.000 0.000 0.240 82 D C 0.763 177.063 176.300 -0.001 0.000 1.229 82 D CA -0.139 53.862 54.000 0.001 0.000 0.895 82 D CB 0.821 41.621 40.800 -0.001 0.000 1.046 82 D HN 0.472 nan 8.370 nan 0.000 0.498 83 A N 4.849 127.663 122.820 -0.009 0.000 2.024 83 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 83 A C 1.946 179.525 177.584 -0.008 0.000 1.164 83 A CA 1.302 53.331 52.037 -0.013 0.000 0.643 83 A CB -0.281 18.700 19.000 -0.032 0.000 0.806 83 A HN 0.640 nan 8.150 nan 0.000 0.451 84 K N -0.302 120.084 120.400 -0.023 0.000 2.209 84 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 84 K C 0.324 176.963 176.600 0.065 0.000 1.048 84 K CA 0.964 57.262 56.287 0.019 0.000 0.940 84 K CB -0.115 32.378 32.500 -0.012 0.000 0.729 84 K HN 0.371 nan 8.250 nan 0.000 0.451 85 D N 1.248 121.667 120.400 0.032 0.000 2.608 85 D HA -0.038 4.602 4.640 -0.000 0.000 0.224 85 D C 0.990 177.307 176.300 0.028 0.000 1.123 85 D CA 0.094 54.110 54.000 0.026 0.000 1.030 85 D CB 0.563 41.371 40.800 0.014 0.000 1.093 85 D HN -0.009 nan 8.370 nan 0.000 0.497 86 Q N 2.488 122.313 119.800 0.041 0.000 2.096 86 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 86 Q C 1.779 177.787 176.000 0.014 0.000 0.982 86 Q CA 2.138 57.962 55.803 0.034 0.000 0.850 86 Q CB -0.204 28.552 28.738 0.029 0.000 0.901 86 Q HN 0.450 nan 8.270 nan 0.000 0.422 87 A N -0.264 122.559 122.820 0.006 0.000 1.877 87 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 87 A C 2.323 179.910 177.584 0.006 0.000 1.186 87 A CA 1.712 53.750 52.037 0.002 0.000 0.620 87 A CB -1.498 17.500 19.000 -0.004 0.000 0.822 87 A HN 0.571 nan 8.150 nan 0.000 0.443 88 G N 0.059 108.864 108.800 0.008 0.000 2.440 88 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 88 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 88 G C 1.391 176.299 174.900 0.012 0.000 1.154 88 G CA 1.206 46.311 45.100 0.010 0.000 0.767 88 G HN 0.353 nan 8.290 nan 0.000 0.552 89 I N 1.730 122.307 120.570 0.013 0.000 2.142 89 I HA -0.091 4.079 4.170 -0.000 0.000 0.240 89 I C 2.305 178.430 176.117 0.015 0.000 1.078 89 I CA 1.066 62.374 61.300 0.013 0.000 1.343 89 I CB -1.031 36.976 38.000 0.012 0.000 1.046 89 I HN 0.105 nan 8.210 nan 0.000 0.405 90 D N 0.818 121.225 120.400 0.012 0.000 2.123 90 D HA -0.236 4.403 4.640 -0.000 0.000 0.196 90 D C 2.134 178.447 176.300 0.022 0.000 0.992 90 D CA 1.410 55.418 54.000 0.014 0.000 0.833 90 D CB -0.164 40.641 40.800 0.007 0.000 0.954 90 D HN 0.362 nan 8.370 nan 0.000 0.455 91 K N 0.847 121.257 120.400 0.018 0.000 2.063 91 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 91 K C 2.200 178.817 176.600 0.029 0.000 1.048 91 K CA 1.049 57.348 56.287 0.019 0.000 0.928 91 K CB -0.316 32.191 32.500 0.013 0.000 0.713 91 K HN 0.083 nan 8.250 nan 0.000 0.442 92 I N 0.753 121.342 120.570 0.031 0.000 2.163 92 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 92 I C 2.528 178.687 176.117 0.069 0.000 1.085 92 I CA 1.542 62.867 61.300 0.041 0.000 1.347 92 I CB -0.217 37.802 38.000 0.031 0.000 1.044 92 I HN 0.296 nan 8.210 nan 0.000 0.408 93 M N -0.076 119.567 119.600 0.071 0.000 2.132 93 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 93 M C 2.420 178.804 176.300 0.139 0.000 1.065 93 M CA 1.951 57.325 55.300 0.122 0.000 1.122 93 M CB -0.437 32.215 32.600 0.087 0.000 1.365 93 M HN 0.181 nan 8.290 nan 0.000 0.411 94 I N 0.457 121.073 120.570 0.076 0.000 2.226 94 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 94 I C 1.827 177.961 176.117 0.028 0.000 1.100 94 I CA 1.262 62.590 61.300 0.047 0.000 1.374 94 I CB -0.471 37.545 38.000 0.027 0.000 1.057 94 I HN 0.248 nan 8.210 nan 0.000 0.413 95 D N 0.394 120.814 120.400 0.034 0.000 2.149 95 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 95 D C 2.243 178.556 176.300 0.021 0.000 0.972 95 D CA 0.858 54.868 54.000 0.018 0.000 0.835 95 D CB -0.176 40.636 40.800 0.021 0.000 0.966 95 D HN 0.237 nan 8.370 nan 0.000 0.476 96 L N 0.686 121.956 121.223 0.078 0.000 2.046 96 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 96 L C 2.006 178.865 176.870 -0.019 0.000 1.077 96 L CA 1.621 56.542 54.840 0.135 0.000 0.747 96 L CB -0.256 41.989 42.059 0.311 0.000 0.896 96 L HN -0.010 nan 8.230 nan 0.000 0.432 97 D N -0.992 119.333 120.400 -0.124 0.000 2.092 97 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 97 D C 1.598 177.681 176.300 -0.363 0.000 0.994 97 D CA 2.234 55.868 54.000 -0.609 0.000 0.828 97 D CB -0.014 40.616 40.800 -0.284 0.000 0.963 97 D HN 0.491 nan 8.370 nan 0.000 0.450 98 G N -0.881 107.818 108.800 -0.169 0.000 2.225 98 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 98 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 98 G C 0.599 175.442 174.900 -0.094 0.000 0.988 98 G CA 1.049 46.082 45.100 -0.111 0.000 0.625 98 G HN 0.797 nan 8.290 nan 0.000 0.527 99 T N -2.319 112.167 114.554 -0.113 0.000 2.902 99 T HA 0.681 5.031 4.350 -0.000 0.000 0.280 99 T C 0.872 175.542 174.700 -0.049 0.000 0.992 99 T CA 0.400 62.454 62.100 -0.078 0.000 1.015 99 T CB 2.329 71.144 68.868 -0.087 0.000 1.044 99 T HN 0.109 nan 8.240 nan 0.000 0.520 100 E N 0.298 120.479 120.200 -0.031 0.000 2.285 100 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 100 E C 1.154 177.750 176.600 -0.007 0.000 0.997 100 E CA 0.705 57.096 56.400 -0.015 0.000 0.845 100 E CB -0.003 29.692 29.700 -0.009 0.000 0.782 100 E HN 0.876 nan 8.360 nan 0.000 0.491 101 N N -0.630 118.064 118.700 -0.010 0.000 2.291 101 N HA 0.111 4.851 4.740 -0.000 0.000 0.244 101 N C -0.543 174.967 175.510 0.000 0.000 1.216 101 N CA -0.229 52.823 53.050 0.002 0.000 0.879 101 N CB 0.470 38.962 38.487 0.008 0.000 1.167 101 N HN -0.137 nan 8.380 nan 0.000 0.515 102 K N 0.245 120.637 120.400 -0.013 0.000 3.129 102 K HA -0.165 4.155 4.320 -0.000 0.000 0.273 102 K C 0.420 177.013 176.600 -0.012 0.000 1.123 102 K CA 0.818 57.099 56.287 -0.010 0.000 0.800 102 K CB -1.769 30.746 32.500 0.026 0.000 1.238 102 K HN 0.588 nan 8.250 nan 0.000 0.492 103 S N -0.803 114.874 115.700 -0.037 0.000 2.548 103 S HA 0.007 4.477 4.470 -0.000 0.000 0.215 103 S C 1.548 176.120 174.600 -0.046 0.000 0.976 103 S CA 0.236 58.422 58.200 -0.024 0.000 0.908 103 S CB 0.458 63.647 63.200 -0.019 0.000 0.781 103 S HN 0.391 nan 8.310 nan 0.000 0.519 104 K N 0.613 120.935 120.400 -0.129 0.000 1.991 104 K HA 0.041 4.361 4.320 -0.000 0.000 0.207 104 K C 1.056 177.629 176.600 -0.045 0.000 1.045 104 K CA 1.338 57.508 56.287 -0.195 0.000 0.937 104 K CB -0.184 32.038 32.500 -0.463 0.000 0.720 104 K HN 0.375 nan 8.250 nan 0.000 0.438 105 F N 0.020 119.969 119.950 -0.001 0.000 2.473 105 F HA 0.287 4.814 4.527 -0.000 0.000 0.294 105 F C 0.964 176.761 175.800 -0.006 0.000 1.103 105 F CA 0.592 58.590 58.000 -0.004 0.000 1.442 105 F CB -0.056 38.941 39.000 -0.006 0.000 1.097 105 F HN 0.284 nan 8.300 nan 0.000 0.547 106 G N -0.171 108.728 108.800 0.165 0.000 2.911 106 G HA2 0.174 4.134 3.960 -0.000 0.000 0.686 106 G HA3 0.174 4.134 3.960 -0.000 0.000 0.686 106 G C 0.664 175.610 174.900 0.078 0.000 1.136 106 G CA -0.533 44.621 45.100 0.090 0.000 0.764 106 G HN 0.450 nan 8.290 nan 0.000 0.626 107 A N 1.811 124.659 122.820 0.048 0.000 2.019 107 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 107 A C 2.323 179.915 177.584 0.014 0.000 1.164 107 A CA 2.317 54.375 52.037 0.034 0.000 0.644 107 A CB -0.448 18.570 19.000 0.031 0.000 0.805 107 A HN 1.556 nan 8.150 nan 0.000 0.449 108 N N 1.149 119.857 118.700 0.013 0.000 2.142 108 N HA -0.044 4.695 4.740 -0.000 0.000 0.186 108 N C 1.657 177.157 175.510 -0.018 0.000 1.023 108 N CA 1.844 54.889 53.050 -0.008 0.000 0.852 108 N CB -0.978 37.505 38.487 -0.007 0.000 0.998 108 N HN 0.352 nan 8.380 nan 0.000 0.424 109 A N 1.208 124.030 122.820 0.004 0.000 1.873 109 A HA 0.081 4.401 4.320 -0.000 0.000 0.215 109 A C 2.426 179.997 177.584 -0.021 0.000 1.186 109 A CA 0.981 53.011 52.037 -0.013 0.000 0.616 109 A CB -0.709 18.291 19.000 0.001 0.000 0.823 109 A HN 0.273 nan 8.150 nan 0.000 0.442 110 I N -0.959 119.619 120.570 0.013 0.000 2.286 110 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 110 I C 2.422 178.517 176.117 -0.038 0.000 1.104 110 I CA 0.986 62.292 61.300 0.010 0.000 1.397 110 I CB -0.163 37.874 38.000 0.062 0.000 1.072 110 I HN 0.398 nan 8.210 nan 0.000 0.417 111 L N 1.145 122.330 121.223 -0.064 0.000 2.027 111 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 111 L C 2.607 179.375 176.870 -0.169 0.000 1.074 111 L CA 2.051 56.803 54.840 -0.145 0.000 0.745 111 L CB -0.642 41.300 42.059 -0.196 0.000 0.898 111 L HN 0.169 nan 8.230 nan 0.000 0.433 112 A N -0.874 121.872 122.820 -0.124 0.000 1.892 112 A HA -0.195 4.124 4.320 -0.000 0.000 0.218 112 A C 2.248 179.781 177.584 -0.085 0.000 1.188 112 A CA 2.307 54.281 52.037 -0.105 0.000 0.631 112 A CB -1.250 17.708 19.000 -0.070 0.000 0.822 112 A HN 0.336 nan 8.150 nan 0.000 0.447 113 V N -0.509 119.364 119.914 -0.068 0.000 2.343 113 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 113 V C 2.787 178.850 176.094 -0.051 0.000 1.051 113 V CA 2.265 64.533 62.300 -0.053 0.000 1.036 113 V CB -0.878 30.916 31.823 -0.049 0.000 0.654 113 V HN 0.676 nan 8.190 nan 0.000 0.451 114 S N -0.263 115.399 115.700 -0.064 0.000 2.359 114 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 114 S C 1.920 176.484 174.600 -0.060 0.000 1.035 114 S CA 1.872 60.038 58.200 -0.057 0.000 1.018 114 S CB -0.304 62.852 63.200 -0.073 0.000 0.876 114 S HN 0.514 nan 8.310 nan 0.000 0.448 115 L N 0.803 121.963 121.223 -0.106 0.000 2.072 115 L HA 0.018 4.358 4.340 -0.000 0.000 0.205 115 L C 2.973 179.818 176.870 -0.041 0.000 1.079 115 L CA 1.117 55.902 54.840 -0.091 0.000 0.752 115 L CB -0.747 41.209 42.059 -0.172 0.000 0.906 115 L HN 0.402 nan 8.230 nan 0.000 0.436 116 A N 0.496 123.287 122.820 -0.048 0.000 1.933 116 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 116 A C 2.027 179.594 177.584 -0.028 0.000 1.175 116 A CA 2.191 54.207 52.037 -0.035 0.000 0.628 116 A CB -0.803 18.176 19.000 -0.034 0.000 0.814 116 A HN 0.505 nan 8.150 nan 0.000 0.444 117 N N 0.156 118.844 118.700 -0.021 0.000 2.084 117 N HA -0.092 4.648 4.740 -0.000 0.000 0.190 117 N C 1.774 177.282 175.510 -0.003 0.000 1.030 117 N CA 1.990 55.033 53.050 -0.012 0.000 0.849 117 N CB -0.351 38.134 38.487 -0.003 0.000 1.012 117 N HN 0.340 nan 8.380 nan 0.000 0.423 118 A N 0.491 123.330 122.820 0.032 0.000 1.908 118 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 118 A C 2.099 179.714 177.584 0.052 0.000 1.181 118 A CA 1.588 53.693 52.037 0.112 0.000 0.627 118 A CB -0.554 18.523 19.000 0.128 0.000 0.818 118 A HN 0.391 nan 8.150 nan 0.000 0.445 119 K N -0.379 120.028 120.400 0.012 0.000 2.026 119 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 119 K C 2.357 178.911 176.600 -0.077 0.000 1.048 119 K CA 1.171 57.444 56.287 -0.023 0.000 0.929 119 K CB -0.371 32.120 32.500 -0.015 0.000 0.713 119 K HN 0.447 nan 8.250 nan 0.000 0.439 120 A N 1.565 124.340 122.820 -0.074 0.000 1.883 120 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 120 A C 2.392 179.874 177.584 -0.169 0.000 1.186 120 A CA 2.093 54.082 52.037 -0.079 0.000 0.624 120 A CB -0.842 18.129 19.000 -0.048 0.000 0.822 120 A HN 0.361 nan 8.150 nan 0.000 0.444 121 A N -0.303 122.382 122.820 -0.225 0.000 1.902 121 A HA 0.182 4.502 4.320 -0.000 0.000 0.217 121 A C 2.527 179.762 177.584 -0.581 0.000 1.181 121 A CA 2.108 53.916 52.037 -0.381 0.000 0.623 121 A CB -1.079 17.710 19.000 -0.352 0.000 0.818 121 A HN 1.105 nan 8.150 nan 0.000 0.443 122 A N 0.076 122.532 122.820 -0.607 0.000 1.883 122 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 122 A C 2.539 179.933 177.584 -0.318 0.000 1.186 122 A CA 2.444 54.206 52.037 -0.458 0.000 0.624 122 A CB -1.175 17.702 19.000 -0.205 0.000 0.822 122 A HN 1.151 nan 8.150 nan 0.000 0.444 123 A N -0.301 122.371 122.820 -0.248 0.000 1.940 123 A HA 0.113 4.433 4.320 -0.000 0.000 0.219 123 A C 2.479 179.797 177.584 -0.444 0.000 1.176 123 A CA 2.238 54.173 52.037 -0.170 0.000 0.631 123 A CB -0.996 18.005 19.000 0.001 0.000 0.814 123 A HN 1.170 nan 8.150 nan 0.000 0.446 124 A N -0.470 121.837 122.820 -0.856 0.000 2.015 124 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 124 A C 1.972 179.073 177.584 -0.804 0.000 1.163 124 A CA 1.672 52.749 52.037 -1.599 0.000 0.646 124 A CB -0.315 18.036 19.000 -1.081 0.000 0.806 124 A HN 0.543 nan 8.150 nan 0.000 0.448 125 K N -1.207 118.904 120.400 -0.481 0.000 2.444 125 K HA 0.233 4.553 4.320 -0.000 0.000 0.193 125 K C 0.932 177.420 176.600 -0.186 0.000 1.024 125 K CA 0.422 56.542 56.287 -0.277 0.000 1.077 125 K CB -0.025 32.339 32.500 -0.228 0.000 0.833 125 K HN 0.587 nan 8.250 nan 0.000 0.517 126 G N 2.754 111.442 108.800 -0.188 0.000 2.249 126 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.273 126 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.273 126 G C -0.049 174.798 174.900 -0.089 0.000 1.036 126 G CA 0.902 45.949 45.100 -0.088 0.000 0.824 126 G HN 0.387 nan 8.290 nan 0.000 0.504 127 M N -2.077 117.446 119.600 -0.130 0.000 2.530 127 M HA 0.772 5.252 4.480 -0.000 0.000 0.307 127 M C -2.932 173.250 176.300 -0.197 0.000 1.161 127 M CA -2.701 52.512 55.300 -0.145 0.000 0.903 127 M CB 1.991 34.522 32.600 -0.114 0.000 1.711 127 M HN -0.124 nan 8.290 nan 0.000 0.451 128 P HA 0.045 nan 4.420 nan 0.000 0.269 128 P C 0.596 177.671 177.300 -0.376 0.000 1.215 128 P CA -0.478 62.377 63.100 -0.407 0.000 0.780 128 P CB 0.514 31.705 31.700 -0.848 0.000 0.898 129 L N 3.442 124.557 121.223 -0.180 0.000 2.021 129 L HA -0.259 4.081 4.340 -0.000 0.000 0.215 129 L C 2.311 179.175 176.870 -0.010 0.000 1.074 129 L CA 2.071 56.897 54.840 -0.023 0.000 0.760 129 L CB -1.763 40.332 42.059 0.060 0.000 0.889 129 L HN 0.502 nan 8.230 nan 0.000 0.433 130 Y N -1.231 119.104 120.300 0.058 0.000 2.207 130 Y HA -0.218 4.332 4.550 -0.000 0.000 0.287 130 Y C 2.414 178.414 175.900 0.167 0.000 1.156 130 Y CA 1.506 59.649 58.100 0.072 0.000 1.182 130 Y CB -1.266 37.189 38.460 -0.009 0.000 0.979 130 Y HN 0.411 nan 8.280 nan 0.000 0.521 131 E N -0.234 119.861 120.200 -0.175 0.000 2.047 131 E HA -0.284 4.066 4.350 -0.000 0.000 0.191 131 E C 2.142 178.821 176.600 0.131 0.000 0.987 131 E CA 1.262 57.721 56.400 0.100 0.000 0.799 131 E CB -0.319 29.302 29.700 -0.131 0.000 0.752 131 E HN 0.684 nan 8.360 nan 0.000 0.449 132 H N 0.474 119.518 119.070 -0.044 0.000 2.353 132 H HA -0.063 4.493 4.556 -0.000 0.000 0.300 132 H C 1.916 177.253 175.328 0.015 0.000 1.090 132 H CA 1.903 57.935 56.048 -0.027 0.000 1.327 132 H CB -0.220 29.503 29.762 -0.065 0.000 1.383 132 H HN 0.184 nan 8.280 nan 0.000 0.508 133 I N 0.133 120.657 120.570 -0.077 0.000 2.208 133 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 133 I C 2.678 178.768 176.117 -0.045 0.000 1.097 133 I CA 1.159 62.410 61.300 -0.083 0.000 1.363 133 I CB -0.522 37.507 38.000 0.048 0.000 1.051 133 I HN 0.440 nan 8.210 nan 0.000 0.413 134 A N 0.120 122.969 122.820 0.049 0.000 1.902 134 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 134 A C 2.286 179.836 177.584 -0.057 0.000 1.181 134 A CA 1.895 53.932 52.037 -0.000 0.000 0.623 134 A CB -0.616 18.376 19.000 -0.014 0.000 0.818 134 A HN 0.492 nan 8.150 nan 0.000 0.443 135 E N -0.012 120.159 120.200 -0.050 0.000 2.038 135 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 135 E C 1.905 178.443 176.600 -0.103 0.000 1.000 135 E CA 1.325 57.688 56.400 -0.062 0.000 0.803 135 E CB -0.269 29.421 29.700 -0.017 0.000 0.750 135 E HN 0.609 nan 8.360 nan 0.000 0.448 136 L N 1.050 122.155 121.223 -0.197 0.000 2.129 136 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 136 L C 2.470 179.278 176.870 -0.105 0.000 1.087 136 L CA 1.058 55.788 54.840 -0.183 0.000 0.757 136 L CB -0.585 41.306 42.059 -0.281 0.000 0.896 136 L HN 0.324 nan 8.230 nan 0.000 0.434 137 N N 0.012 118.659 118.700 -0.089 0.000 2.494 137 N HA -0.101 4.639 4.740 -0.000 0.000 0.182 137 N C 1.329 176.804 175.510 -0.058 0.000 1.076 137 N CA 0.683 53.696 53.050 -0.062 0.000 0.908 137 N CB 0.252 38.709 38.487 -0.050 0.000 0.967 137 N HN 0.432 nan 8.380 nan 0.000 0.449 138 G N 0.506 109.270 108.800 -0.060 0.000 2.148 138 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 138 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 138 G C 0.338 175.202 174.900 -0.060 0.000 0.981 138 G CA 0.874 45.943 45.100 -0.053 0.000 0.670 138 G HN 0.499 nan 8.290 nan 0.000 0.528 139 T N -0.869 113.641 114.554 -0.074 0.000 3.438 139 T HA 0.588 4.938 4.350 -0.000 0.000 0.244 139 T C -2.178 172.442 174.700 -0.134 0.000 1.269 139 T CA -1.293 60.749 62.100 -0.097 0.000 1.371 139 T CB 1.871 70.680 68.868 -0.099 0.000 1.002 139 T HN 0.224 nan 8.240 nan 0.000 0.637 140 P HA 0.201 nan 4.420 nan 0.000 0.262 140 P C 1.264 178.462 177.300 -0.170 0.000 1.182 140 P CA 1.057 64.095 63.100 -0.103 0.000 0.761 140 P CB 0.191 31.859 31.700 -0.053 0.000 0.795 141 G N 1.531 110.187 108.800 -0.240 0.000 2.168 141 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.263 141 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.263 141 G C 0.160 174.642 174.900 -0.697 0.000 0.977 141 G CA 0.580 45.472 45.100 -0.347 0.000 0.659 141 G HN 0.733 nan 8.290 nan 0.000 0.533 142 K N 0.322 120.259 120.400 -0.770 0.000 2.263 142 K HA 0.699 5.019 4.320 -0.000 0.000 0.272 142 K C -0.664 175.543 176.600 -0.655 0.000 1.033 142 K CA -0.844 55.110 56.287 -0.555 0.000 0.884 142 K CB 0.367 32.707 32.500 -0.268 0.000 1.107 142 K HN 0.225 nan 8.250 nan 0.000 0.460 143 Y N 0.614 120.925 120.300 0.017 0.000 2.609 143 Y HA 0.580 5.130 4.550 -0.000 0.000 0.342 143 Y C -0.260 175.634 175.900 -0.010 0.000 1.058 143 Y CA -0.957 57.148 58.100 0.009 0.000 1.055 143 Y CB 2.366 40.832 38.460 0.010 0.000 1.292 143 Y HN 0.639 nan 8.280 nan 0.000 0.476 144 S N 1.034 116.829 115.700 0.157 0.000 2.570 144 S HA 0.691 5.161 4.470 -0.000 0.000 0.270 144 S C -1.536 173.095 174.600 0.051 0.000 1.149 144 S CA -1.088 57.157 58.200 0.074 0.000 0.837 144 S CB 1.479 64.689 63.200 0.016 0.000 1.124 144 S HN 0.408 nan 8.310 nan 0.000 0.465 145 M N 2.993 122.628 119.600 0.058 0.000 2.146 145 M HA 0.437 4.917 4.480 -0.000 0.000 0.357 145 M C -2.467 173.880 176.300 0.078 0.000 1.261 145 M CA -2.739 52.614 55.300 0.089 0.000 1.106 145 M CB 0.201 32.904 32.600 0.171 0.000 1.612 145 M HN 0.525 nan 8.290 nan 0.000 0.470 146 P HA 0.174 nan 4.420 nan 0.000 0.275 146 P C -0.501 176.833 177.300 0.056 0.000 1.228 146 P CA -0.403 62.699 63.100 0.003 0.000 0.786 146 P CB 0.728 32.427 31.700 -0.001 0.000 0.927 147 V N 5.321 125.183 119.914 -0.086 0.000 2.439 147 V HA 0.134 4.254 4.120 -0.000 0.000 0.271 147 V C -1.640 174.487 176.094 0.056 0.000 1.040 147 V CA -1.205 61.076 62.300 -0.031 0.000 1.002 147 V CB 0.215 31.927 31.823 -0.186 0.000 1.000 147 V HN 0.592 nan 8.190 nan 0.000 0.477 148 P HA 0.312 nan 4.420 nan 0.000 0.284 148 P C -0.710 176.625 177.300 0.058 0.000 1.253 148 P CA -0.605 62.563 63.100 0.113 0.000 0.800 148 P CB 1.003 32.834 31.700 0.219 0.000 0.961 149 M N 2.023 121.640 119.600 0.029 0.000 2.066 149 M HA 0.539 5.019 4.480 -0.000 0.000 0.340 149 M C -0.596 175.720 176.300 0.027 0.000 1.053 149 M CA -0.376 54.934 55.300 0.016 0.000 0.983 149 M CB 0.810 33.407 32.600 -0.006 0.000 1.520 149 M HN 0.067 nan 8.290 nan 0.000 0.428 150 M N 2.852 122.476 119.600 0.040 0.000 2.066 150 M HA 0.349 4.829 4.480 -0.000 0.000 0.340 150 M C -0.396 175.941 176.300 0.062 0.000 1.053 150 M CA -0.454 54.877 55.300 0.053 0.000 0.983 150 M CB 0.937 33.539 32.600 0.004 0.000 1.520 150 M HN 0.783 nan 8.290 nan 0.000 0.428 151 N N 3.151 121.897 118.700 0.076 0.000 2.293 151 N HA 0.003 4.742 4.740 -0.000 0.000 0.253 151 N C 0.354 175.925 175.510 0.102 0.000 1.248 151 N CA 0.647 53.759 53.050 0.103 0.000 0.845 151 N CB 0.577 39.137 38.487 0.121 0.000 1.073 151 N HN 0.796 nan 8.380 nan 0.000 0.464 152 I N -0.561 120.095 120.570 0.144 0.000 5.061 152 I HA 0.358 4.527 4.170 -0.000 0.000 0.336 152 I C -0.590 175.652 176.117 0.209 0.000 1.247 152 I CA -0.244 61.158 61.300 0.171 0.000 1.418 152 I CB 0.350 38.475 38.000 0.209 0.000 1.467 152 I HN 0.239 nan 8.210 nan 0.000 0.510 153 I N 2.695 123.403 120.570 0.230 0.000 2.498 153 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 153 I C -1.275 175.002 176.117 0.267 0.000 1.032 153 I CA -0.192 61.259 61.300 0.252 0.000 1.073 153 I CB 1.769 39.901 38.000 0.220 0.000 1.251 153 I HN 0.185 nan 8.210 nan 0.000 0.426 154 N N 2.907 121.741 118.700 0.223 0.000 2.417 154 N HA 0.769 5.509 4.740 -0.000 0.000 0.300 154 N C 0.083 175.705 175.510 0.187 0.000 1.102 154 N CA -0.396 52.776 53.050 0.202 0.000 0.886 154 N CB 2.447 41.048 38.487 0.191 0.000 1.203 154 N HN 0.813 nan 8.380 nan 0.000 0.496 155 G N -0.983 107.906 108.800 0.149 0.000 3.021 155 G HA2 0.674 4.633 3.960 -0.000 0.000 0.290 155 G HA3 0.674 4.633 3.960 -0.000 0.000 0.290 155 G C 0.199 175.140 174.900 0.067 0.000 1.291 155 G CA -0.234 44.934 45.100 0.112 0.000 0.834 155 G HN 0.766 nan 8.290 nan 0.000 0.564 156 G N -0.031 108.793 108.800 0.039 0.000 2.614 156 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.303 156 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.303 156 G C 0.988 175.921 174.900 0.056 0.000 1.270 156 G CA 1.263 46.381 45.100 0.030 0.000 0.988 156 G HN 0.942 nan 8.290 nan 0.000 0.551 157 E N 0.277 120.500 120.200 0.037 0.000 2.409 157 E HA 0.032 4.381 4.350 -0.000 0.000 0.198 157 E C 1.907 178.647 176.600 0.233 0.000 1.024 157 E CA 1.235 57.694 56.400 0.098 0.000 0.861 157 E CB -0.246 29.503 29.700 0.081 0.000 0.788 157 E HN 0.696 nan 8.360 nan 0.000 0.521 158 H N -1.690 117.414 119.070 0.055 0.000 2.519 158 H HA 0.511 5.067 4.556 -0.000 0.000 0.289 158 H C 0.023 175.385 175.328 0.056 0.000 1.040 158 H CA -0.252 55.826 56.048 0.050 0.000 1.165 158 H CB 0.669 30.459 29.762 0.047 0.000 1.462 158 H HN 0.078 nan 8.280 nan 0.000 0.555 159 A N 0.425 123.347 122.820 0.170 0.000 2.534 159 A HA 0.369 4.689 4.320 -0.000 0.000 0.300 159 A C -1.647 175.993 177.584 0.093 0.000 1.223 159 A CA -0.743 51.367 52.037 0.122 0.000 0.666 159 A CB 1.619 20.692 19.000 0.121 0.000 1.316 159 A HN 0.168 nan 8.150 nan 0.000 0.468 160 D N 0.105 120.551 120.400 0.078 0.000 2.375 160 D HA 0.531 5.171 4.640 -0.000 0.000 0.259 160 D C -0.831 175.504 176.300 0.059 0.000 1.235 160 D CA -0.031 54.006 54.000 0.062 0.000 0.924 160 D CB 0.197 41.030 40.800 0.054 0.000 1.143 160 D HN 0.723 nan 8.370 nan 0.000 0.529 161 N N 1.286 120.020 118.700 0.057 0.000 3.378 161 N HA 0.281 5.021 4.740 -0.000 0.000 0.294 161 N C -0.944 174.593 175.510 0.045 0.000 1.544 161 N CA -0.732 52.350 53.050 0.053 0.000 0.872 161 N CB 0.160 38.684 38.487 0.062 0.000 1.670 161 N HN -0.037 nan 8.380 nan 0.000 0.551 162 N N -1.246 117.480 118.700 0.043 0.000 2.389 162 N HA 0.339 5.079 4.740 -0.000 0.000 0.260 162 N C -1.539 173.994 175.510 0.039 0.000 1.191 162 N CA -0.168 52.902 53.050 0.034 0.000 0.885 162 N CB 0.258 38.763 38.487 0.030 0.000 1.162 162 N HN 0.400 nan 8.380 nan 0.000 0.512 163 V N 0.524 120.470 119.914 0.054 0.000 2.439 163 V HA 0.208 4.328 4.120 -0.000 0.000 0.282 163 V C 0.745 176.846 176.094 0.011 0.000 1.039 163 V CA -0.563 61.782 62.300 0.074 0.000 0.913 163 V CB 1.735 33.649 31.823 0.152 0.000 0.983 163 V HN 0.255 nan 8.190 nan 0.000 0.460 164 D N 2.743 123.102 120.400 -0.069 0.000 2.144 164 D HA 0.020 4.660 4.640 -0.000 0.000 0.207 164 D C 0.892 177.090 176.300 -0.170 0.000 0.970 164 D CA 0.793 54.638 54.000 -0.259 0.000 0.853 164 D CB 0.210 40.658 40.800 -0.587 0.000 1.007 164 D HN 0.294 nan 8.370 nan 0.000 0.469 165 I N 2.500 123.001 120.570 -0.115 0.000 2.821 165 I HA -0.126 4.044 4.170 -0.000 0.000 0.294 165 I C 1.808 177.844 176.117 -0.136 0.000 1.210 165 I CA 0.625 61.830 61.300 -0.160 0.000 1.430 165 I CB 0.490 38.211 38.000 -0.465 0.000 1.356 165 I HN 0.105 nan 8.210 nan 0.000 0.563 166 Q N 5.516 125.249 119.800 -0.111 0.000 2.119 166 Q HA -0.109 4.231 4.340 -0.000 0.000 0.201 166 Q C -0.054 175.900 176.000 -0.078 0.000 0.972 166 Q CA 1.285 57.011 55.803 -0.129 0.000 0.847 166 Q CB 0.476 29.076 28.738 -0.229 0.000 0.903 166 Q HN 0.812 nan 8.270 nan 0.000 0.433 167 E N -1.419 118.696 120.200 -0.141 0.000 2.335 167 E HA 0.324 4.674 4.350 -0.000 0.000 0.280 167 E C -1.485 174.989 176.600 -0.210 0.000 0.918 167 E CA -0.736 55.627 56.400 -0.062 0.000 0.765 167 E CB 0.706 30.443 29.700 0.062 0.000 1.218 167 E HN -0.050 nan 8.360 nan 0.000 0.425 168 F N 2.011 121.984 119.950 0.039 0.000 2.421 168 F HA 0.528 5.055 4.527 -0.000 0.000 0.337 168 F C 0.215 176.032 175.800 0.029 0.000 1.105 168 F CA -0.459 57.551 58.000 0.017 0.000 1.049 168 F CB 1.746 40.744 39.000 -0.003 0.000 1.139 168 F HN 0.337 nan 8.300 nan 0.000 0.479 169 M N 4.758 124.474 119.600 0.195 0.000 2.530 169 M HA 0.572 5.052 4.480 -0.000 0.000 0.307 169 M C -0.802 175.557 176.300 0.098 0.000 1.161 169 M CA -0.835 54.537 55.300 0.120 0.000 0.903 169 M CB 2.768 35.407 32.600 0.066 0.000 1.711 169 M HN 0.471 nan 8.290 nan 0.000 0.451 170 I N -0.606 120.007 120.570 0.071 0.000 2.498 170 I HA 0.561 4.731 4.170 -0.000 0.000 0.301 170 I C -1.117 175.011 176.117 0.019 0.000 0.984 170 I CA -0.650 60.676 61.300 0.042 0.000 1.204 170 I CB 1.490 39.511 38.000 0.035 0.000 1.362 170 I HN 0.664 nan 8.210 nan 0.000 0.471 171 Q N 5.226 125.032 119.800 0.010 0.000 2.347 171 Q HA 0.383 4.722 4.340 -0.000 0.000 0.265 171 Q C -2.488 173.511 176.000 -0.001 0.000 1.024 171 Q CA -1.706 54.102 55.803 0.009 0.000 0.731 171 Q CB 2.220 30.964 28.738 0.009 0.000 1.245 171 Q HN 0.484 nan 8.270 nan 0.000 0.472 172 P HA -0.051 nan 4.420 nan 0.000 0.230 172 P C 0.968 178.304 177.300 0.060 0.000 1.791 172 P CA 0.042 63.113 63.100 -0.048 0.000 1.020 172 P CB -0.116 31.508 31.700 -0.127 0.000 1.977 173 V N -0.802 119.145 119.914 0.055 0.000 2.720 173 V HA -0.087 4.033 4.120 -0.000 0.000 0.256 173 V C 2.022 178.182 176.094 0.110 0.000 1.082 173 V CA 2.134 64.484 62.300 0.083 0.000 1.101 173 V CB -1.701 30.133 31.823 0.019 0.000 0.693 173 V HN 0.321 nan 8.190 nan 0.000 0.479 174 G N -0.053 108.779 108.800 0.053 0.000 2.712 174 G HA2 0.334 4.294 3.960 -0.000 0.000 0.212 174 G HA3 0.334 4.294 3.960 -0.000 0.000 0.212 174 G C 0.783 175.709 174.900 0.045 0.000 1.142 174 G CA 0.420 45.546 45.100 0.043 0.000 0.789 174 G HN 0.955 nan 8.290 nan 0.000 0.535 175 A N -0.058 122.777 122.820 0.025 0.000 2.425 175 A HA 0.533 4.853 4.320 -0.000 0.000 0.242 175 A C 1.345 178.909 177.584 -0.033 0.000 1.077 175 A CA -0.029 51.950 52.037 -0.096 0.000 0.781 175 A CB 0.673 19.482 19.000 -0.318 0.000 1.020 175 A HN 0.081 nan 8.150 nan 0.000 0.494 176 K N -0.161 120.187 120.400 -0.088 0.000 2.186 176 K HA 0.085 4.405 4.320 -0.000 0.000 0.202 176 K C 0.837 177.398 176.600 -0.066 0.000 1.052 176 K CA 1.562 57.845 56.287 -0.007 0.000 0.965 176 K CB -0.033 32.459 32.500 -0.014 0.000 0.746 176 K HN 0.939 nan 8.250 nan 0.000 0.457 177 T N -4.372 109.980 114.554 -0.338 0.000 2.883 177 T HA 0.277 4.627 4.350 -0.000 0.000 0.296 177 T C 0.799 175.026 174.700 -0.789 0.000 1.117 177 T CA -0.742 61.141 62.100 -0.362 0.000 1.006 177 T CB 1.460 70.224 68.868 -0.173 0.000 1.191 177 T HN -0.244 nan 8.240 nan 0.000 0.508 178 V N 1.068 120.674 119.914 -0.513 0.000 2.515 178 V HA -0.061 4.059 4.120 -0.000 0.000 0.250 178 V C 2.651 178.590 176.094 -0.258 0.000 1.058 178 V CA 2.285 64.356 62.300 -0.380 0.000 1.064 178 V CB -0.734 31.082 31.823 -0.012 0.000 0.675 178 V HN 0.995 nan 8.190 nan 0.000 0.461 179 K N -0.107 120.179 120.400 -0.189 0.000 2.032 179 K HA -0.276 4.044 4.320 -0.000 0.000 0.209 179 K C 2.186 178.692 176.600 -0.156 0.000 1.048 179 K CA 2.230 58.437 56.287 -0.133 0.000 0.927 179 K CB -0.270 32.176 32.500 -0.090 0.000 0.712 179 K HN 0.660 nan 8.250 nan 0.000 0.441 180 E N -0.107 119.976 120.200 -0.196 0.000 2.077 180 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 180 E C 1.799 178.264 176.600 -0.225 0.000 0.989 180 E CA 1.089 57.381 56.400 -0.180 0.000 0.800 180 E CB -0.159 29.435 29.700 -0.177 0.000 0.746 180 E HN 0.432 nan 8.360 nan 0.000 0.452 181 A N 0.980 123.599 122.820 -0.336 0.000 1.908 181 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 181 A C 2.153 179.592 177.584 -0.241 0.000 1.181 181 A CA 1.581 53.442 52.037 -0.294 0.000 0.627 181 A CB -0.657 18.150 19.000 -0.321 0.000 0.818 181 A HN 0.349 nan 8.150 nan 0.000 0.445 182 I N -1.180 119.246 120.570 -0.240 0.000 2.252 182 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 182 I C 2.674 178.672 176.117 -0.199 0.000 1.102 182 I CA 1.614 62.742 61.300 -0.286 0.000 1.385 182 I CB -0.283 37.576 38.000 -0.236 0.000 1.064 182 I HN 0.378 nan 8.210 nan 0.000 0.414 183 R N 1.044 121.470 120.500 -0.124 0.000 2.083 183 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 183 R C 2.342 178.632 176.300 -0.017 0.000 1.137 183 R CA 1.798 57.872 56.100 -0.044 0.000 0.951 183 R CB -0.210 30.083 30.300 -0.012 0.000 0.851 183 R HN 0.239 nan 8.270 nan 0.000 0.434 184 M N -0.361 119.182 119.600 -0.094 0.000 2.108 184 M HA -0.105 4.375 4.480 -0.000 0.000 0.261 184 M C 2.352 178.593 176.300 -0.099 0.000 1.066 184 M CA 1.948 57.144 55.300 -0.174 0.000 1.107 184 M CB -0.527 31.789 32.600 -0.474 0.000 1.356 184 M HN 0.433 nan 8.290 nan 0.000 0.406 185 G N -0.640 108.077 108.800 -0.139 0.000 2.446 185 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 185 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 185 G C 1.592 176.474 174.900 -0.028 0.000 1.168 185 G CA 1.272 46.300 45.100 -0.119 0.000 0.771 185 G HN 0.466 nan 8.290 nan 0.000 0.551 186 S N 0.425 116.101 115.700 -0.039 0.000 2.359 186 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 186 S C 2.271 177.033 174.600 0.270 0.000 1.039 186 S CA 2.179 60.428 58.200 0.081 0.000 1.042 186 S CB -0.397 62.871 63.200 0.114 0.000 0.915 186 S HN 0.589 nan 8.310 nan 0.000 0.439 187 E N -0.220 120.144 120.200 0.274 0.000 2.077 187 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 187 E C 2.176 179.030 176.600 0.423 0.000 0.989 187 E CA 1.493 58.120 56.400 0.378 0.000 0.800 187 E CB -0.212 29.721 29.700 0.389 0.000 0.746 187 E HN 0.407 nan 8.360 nan 0.000 0.452 188 V N 0.946 121.054 119.914 0.323 0.000 2.358 188 V HA -0.236 3.883 4.120 -0.000 0.000 0.246 188 V C 1.962 178.214 176.094 0.264 0.000 1.047 188 V CA 1.615 64.085 62.300 0.283 0.000 1.035 188 V CB -0.517 31.418 31.823 0.187 0.000 0.658 188 V HN 0.242 nan 8.190 nan 0.000 0.452 189 F N 0.926 120.912 119.950 0.061 0.000 2.065 189 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 189 F C 2.602 178.423 175.800 0.035 0.000 1.112 189 F CA 2.213 60.220 58.000 0.011 0.000 1.212 189 F CB -0.529 38.349 39.000 -0.203 0.000 0.975 189 F HN 0.268 nan 8.300 nan 0.000 0.476 190 H N -1.361 117.791 119.070 0.136 0.000 2.357 190 H HA -0.113 4.442 4.556 -0.000 0.000 0.301 190 H C 2.376 177.614 175.328 -0.151 0.000 1.082 190 H CA 1.782 57.794 56.048 -0.059 0.000 1.342 190 H CB -0.784 28.959 29.762 -0.031 0.000 1.389 190 H HN 0.445 nan 8.280 nan 0.000 0.511 191 H N 0.071 119.207 119.070 0.109 0.000 2.389 191 H HA -0.091 4.464 4.556 -0.000 0.000 0.299 191 H C 2.391 177.698 175.328 -0.034 0.000 1.081 191 H CA 0.708 56.780 56.048 0.039 0.000 1.345 191 H CB -0.155 29.642 29.762 0.058 0.000 1.393 191 H HN 0.175 nan 8.280 nan 0.000 0.520 192 L N 1.164 122.421 121.223 0.057 0.000 2.042 192 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 192 L C 2.571 179.250 176.870 -0.318 0.000 1.076 192 L CA 1.804 56.606 54.840 -0.064 0.000 0.749 192 L CB -0.863 41.230 42.059 0.056 0.000 0.893 192 L HN 0.152 nan 8.230 nan 0.000 0.432 193 A N -0.569 121.981 122.820 -0.449 0.000 1.908 193 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 193 A C 2.325 179.730 177.584 -0.298 0.000 1.181 193 A CA 2.157 53.855 52.037 -0.565 0.000 0.627 193 A CB -0.537 18.227 19.000 -0.395 0.000 0.818 193 A HN 0.534 nan 8.150 nan 0.000 0.445 194 K N -0.567 119.729 120.400 -0.174 0.000 2.057 194 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 194 K C 1.877 178.423 176.600 -0.090 0.000 1.049 194 K CA 1.385 57.608 56.287 -0.106 0.000 0.931 194 K CB -0.427 32.036 32.500 -0.063 0.000 0.714 194 K HN 0.286 nan 8.250 nan 0.000 0.440 195 V N 1.974 121.839 119.914 -0.081 0.000 2.287 195 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 195 V C 2.228 178.260 176.094 -0.103 0.000 1.053 195 V CA 1.694 63.953 62.300 -0.068 0.000 1.027 195 V CB -0.422 31.371 31.823 -0.050 0.000 0.646 195 V HN 0.274 nan 8.190 nan 0.000 0.447 196 L N -0.719 120.401 121.223 -0.171 0.000 2.056 196 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 196 L C 2.587 179.373 176.870 -0.140 0.000 1.078 196 L CA 1.668 56.401 54.840 -0.180 0.000 0.749 196 L CB -0.628 41.253 42.059 -0.296 0.000 0.901 196 L HN 0.267 nan 8.230 nan 0.000 0.433 197 K N 0.136 120.446 120.400 -0.149 0.000 2.057 197 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 197 K C 2.240 178.799 176.600 -0.069 0.000 1.049 197 K CA 1.324 57.550 56.287 -0.102 0.000 0.931 197 K CB -0.258 32.183 32.500 -0.098 0.000 0.714 197 K HN 0.277 nan 8.250 nan 0.000 0.440 198 A N 1.788 124.570 122.820 -0.065 0.000 1.933 198 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 198 A C 1.628 179.189 177.584 -0.038 0.000 1.175 198 A CA 1.440 53.451 52.037 -0.044 0.000 0.628 198 A CB -0.214 18.764 19.000 -0.036 0.000 0.814 198 A HN 0.198 nan 8.150 nan 0.000 0.444 199 K N -1.174 119.198 120.400 -0.046 0.000 2.505 199 K HA 0.232 4.552 4.320 -0.000 0.000 0.192 199 K C 0.940 177.520 176.600 -0.034 0.000 1.025 199 K CA 0.421 56.686 56.287 -0.037 0.000 1.086 199 K CB -0.129 32.347 32.500 -0.040 0.000 0.840 199 K HN 0.647 nan 8.250 nan 0.000 0.514 200 G N 1.576 110.354 108.800 -0.037 0.000 2.143 200 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.248 200 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.248 200 G C 0.038 174.919 174.900 -0.031 0.000 0.991 200 G CA 0.132 45.215 45.100 -0.030 0.000 0.689 200 G HN 0.191 nan 8.290 nan 0.000 0.522 201 M N -0.159 119.413 119.600 -0.046 0.000 2.444 201 M HA 0.370 4.850 4.480 -0.000 0.000 0.319 201 M C 0.558 176.825 176.300 -0.055 0.000 1.183 201 M CA -0.878 54.395 55.300 -0.044 0.000 1.032 201 M CB 1.046 33.616 32.600 -0.050 0.000 1.569 201 M HN 0.168 nan 8.290 nan 0.000 0.468 202 N N 0.260 118.944 118.700 -0.028 0.000 2.520 202 N HA 0.105 4.845 4.740 -0.000 0.000 0.273 202 N C 0.151 175.647 175.510 -0.023 0.000 1.155 202 N CA 0.149 53.192 53.050 -0.011 0.000 0.967 202 N CB 0.774 39.274 38.487 0.023 0.000 1.092 202 N HN 0.677 nan 8.380 nan 0.000 0.457 203 T N 0.093 114.635 114.554 -0.021 0.000 3.174 203 T HA 0.485 4.835 4.350 -0.000 0.000 0.269 203 T C 0.520 175.342 174.700 0.203 0.000 1.017 203 T CA -0.498 61.598 62.100 -0.007 0.000 0.899 203 T CB -0.195 68.555 68.868 -0.198 0.000 1.077 203 T HN 0.519 nan 8.240 nan 0.000 0.552 204 A N 1.753 124.663 122.820 0.150 0.000 2.425 204 A HA 0.642 4.962 4.320 -0.000 0.000 0.242 204 A C 0.600 178.296 177.584 0.187 0.000 1.077 204 A CA -0.423 51.703 52.037 0.149 0.000 0.781 204 A CB 0.134 19.191 19.000 0.095 0.000 1.020 204 A HN 0.956 nan 8.150 nan 0.000 0.494 205 V N -0.094 119.904 119.914 0.140 0.000 2.850 205 V HA 0.896 5.016 4.120 -0.000 0.000 0.315 205 V C 0.710 176.840 176.094 0.061 0.000 1.064 205 V CA -0.143 62.217 62.300 0.100 0.000 0.979 205 V CB 1.030 32.894 31.823 0.069 0.000 1.039 205 V HN 1.248 nan 8.190 nan 0.000 0.452 206 G N 0.462 109.286 108.800 0.040 0.000 2.510 206 G HA2 0.310 4.269 3.960 -0.000 0.000 0.280 206 G HA3 0.310 4.269 3.960 -0.000 0.000 0.280 206 G C 0.174 175.062 174.900 -0.020 0.000 1.386 206 G CA 0.056 45.165 45.100 0.014 0.000 1.047 206 G HN 0.756 nan 8.290 nan 0.000 0.527 207 D N -0.307 120.055 120.400 -0.063 0.000 2.178 207 D HA -0.071 4.568 4.640 -0.000 0.000 0.201 207 D C 1.896 178.143 176.300 -0.088 0.000 0.980 207 D CA 1.138 55.084 54.000 -0.091 0.000 0.842 207 D CB 0.159 40.867 40.800 -0.155 0.000 0.948 207 D HN 0.595 nan 8.370 nan 0.000 0.472 208 E N -0.853 119.305 120.200 -0.070 0.000 2.463 208 E HA 0.303 4.653 4.350 -0.000 0.000 0.193 208 E C 1.078 177.674 176.600 -0.006 0.000 1.041 208 E CA 0.201 56.586 56.400 -0.024 0.000 0.879 208 E CB 0.623 30.349 29.700 0.044 0.000 0.997 208 E HN 0.216 nan 8.360 nan 0.000 0.478 209 G N 0.769 109.551 108.800 -0.030 0.000 2.159 209 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.256 209 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.256 209 G C 0.492 175.339 174.900 -0.088 0.000 0.977 209 G CA -0.134 44.931 45.100 -0.060 0.000 0.652 209 G HN 0.498 nan 8.290 nan 0.000 0.531 210 G N -1.261 107.500 108.800 -0.066 0.000 2.613 210 G HA2 0.662 4.622 3.960 -0.000 0.000 0.303 210 G HA3 0.662 4.622 3.960 -0.000 0.000 0.303 210 G C -0.405 174.386 174.900 -0.181 0.000 1.312 210 G CA -1.025 43.995 45.100 -0.132 0.000 1.036 210 G HN 0.271 nan 8.290 nan 0.000 0.513 211 Y N -1.021 119.376 120.300 0.161 0.000 2.335 211 Y HA 0.526 5.076 4.550 -0.000 0.000 0.323 211 Y C 0.717 176.671 175.900 0.090 0.000 1.224 211 Y CA -0.614 57.539 58.100 0.089 0.000 1.241 211 Y CB 2.020 40.495 38.460 0.025 0.000 1.235 211 Y HN 0.527 nan 8.280 nan 0.000 0.492 212 A N 3.095 126.055 122.820 0.234 0.000 3.253 212 A HA 0.404 4.724 4.320 -0.000 0.000 0.290 212 A C -2.658 175.001 177.584 0.126 0.000 0.950 212 A CA -1.270 50.865 52.037 0.162 0.000 0.986 212 A CB -0.671 18.407 19.000 0.131 0.000 1.104 212 A HN 0.477 nan 8.150 nan 0.000 0.481 213 P HA 0.123 nan 4.420 nan 0.000 0.276 213 P C -0.324 177.007 177.300 0.052 0.000 1.252 213 P CA -0.437 62.700 63.100 0.062 0.000 0.802 213 P CB 0.708 32.422 31.700 0.023 0.000 1.035 214 N N 0.838 119.558 118.700 0.033 0.000 3.103 214 N HA 0.094 4.833 4.740 -0.000 0.000 0.305 214 N C -0.324 175.200 175.510 0.023 0.000 1.232 214 N CA 0.141 53.210 53.050 0.031 0.000 1.190 214 N CB -1.329 37.172 38.487 0.024 0.000 1.461 214 N HN 0.307 nan 8.380 nan 0.000 0.538 215 L N -0.484 120.756 121.223 0.029 0.000 2.418 215 L HA 0.355 4.695 4.340 -0.000 0.000 0.265 215 L C 1.734 178.621 176.870 0.028 0.000 1.143 215 L CA -0.518 54.334 54.840 0.020 0.000 0.809 215 L CB 1.198 43.268 42.059 0.017 0.000 1.124 215 L HN 0.339 nan 8.230 nan 0.000 0.456 216 G N 0.161 108.975 108.800 0.022 0.000 2.744 216 G HA2 0.120 4.080 3.960 -0.000 0.000 0.211 216 G HA3 0.120 4.080 3.960 -0.000 0.000 0.211 216 G C 0.314 175.235 174.900 0.036 0.000 1.146 216 G CA 0.695 45.811 45.100 0.027 0.000 0.787 216 G HN 0.623 nan 8.290 nan 0.000 0.534 217 S N -1.694 114.030 115.700 0.040 0.000 2.611 217 S HA 0.283 4.753 4.470 -0.000 0.000 0.268 217 S C 0.367 175.010 174.600 0.072 0.000 1.156 217 S CA -0.687 57.548 58.200 0.059 0.000 0.817 217 S CB 0.906 64.145 63.200 0.065 0.000 1.122 217 S HN -0.080 nan 8.310 nan 0.000 0.466 218 N N 1.132 119.903 118.700 0.119 0.000 2.104 218 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 218 N C 2.056 177.593 175.510 0.045 0.000 1.024 218 N CA 1.809 54.963 53.050 0.173 0.000 0.853 218 N CB -1.091 37.562 38.487 0.276 0.000 1.008 218 N HN 0.815 nan 8.380 nan 0.000 0.424 219 A N 1.291 124.146 122.820 0.059 0.000 1.917 219 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 219 A C 2.175 179.722 177.584 -0.061 0.000 1.182 219 A CA 1.717 53.764 52.037 0.017 0.000 0.633 219 A CB -0.646 18.400 19.000 0.077 0.000 0.819 219 A HN 0.415 nan 8.150 nan 0.000 0.448 220 E N -0.508 119.665 120.200 -0.045 0.000 2.106 220 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 220 E C 2.216 178.725 176.600 -0.151 0.000 0.984 220 E CA 0.794 57.154 56.400 -0.067 0.000 0.806 220 E CB -0.226 29.458 29.700 -0.027 0.000 0.750 220 E HN 0.574 nan 8.360 nan 0.000 0.458 221 A N 1.001 123.695 122.820 -0.210 0.000 1.865 221 A HA -0.192 4.127 4.320 -0.000 0.000 0.217 221 A C 2.155 179.344 177.584 -0.658 0.000 1.191 221 A CA 1.278 53.080 52.037 -0.390 0.000 0.623 221 A CB -0.751 18.001 19.000 -0.413 0.000 0.826 221 A HN 0.280 nan 8.150 nan 0.000 0.444 222 L N -0.867 119.864 121.223 -0.819 0.000 2.131 222 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 222 L C 3.028 179.535 176.870 -0.605 0.000 1.092 222 L CA 0.927 55.218 54.840 -0.914 0.000 0.759 222 L CB -0.438 40.896 42.059 -1.208 0.000 0.903 222 L HN 0.449 nan 8.230 nan 0.000 0.435 223 A N 0.012 122.631 122.820 -0.334 0.000 1.873 223 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 223 A C 2.341 179.868 177.584 -0.094 0.000 1.186 223 A CA 1.743 53.715 52.037 -0.108 0.000 0.616 223 A CB -0.877 18.105 19.000 -0.031 0.000 0.823 223 A HN 0.278 nan 8.150 nan 0.000 0.442 224 V N -1.450 118.389 119.914 -0.125 0.000 2.427 224 V HA -0.216 3.903 4.120 -0.000 0.000 0.248 224 V C 2.248 178.295 176.094 -0.079 0.000 1.051 224 V CA 1.881 64.129 62.300 -0.088 0.000 1.048 224 V CB -1.072 30.701 31.823 -0.084 0.000 0.666 224 V HN 0.454 nan 8.190 nan 0.000 0.456 225 I N 1.584 122.076 120.570 -0.130 0.000 2.127 225 I HA -0.219 3.950 4.170 -0.000 0.000 0.241 225 I C 3.034 179.128 176.117 -0.037 0.000 1.075 225 I CA 2.015 63.264 61.300 -0.085 0.000 1.334 225 I CB -0.840 37.072 38.000 -0.146 0.000 1.040 225 I HN 0.363 nan 8.210 nan 0.000 0.405 226 A N 0.064 122.856 122.820 -0.046 0.000 1.917 226 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 226 A C 2.329 179.931 177.584 0.030 0.000 1.182 226 A CA 2.269 54.328 52.037 0.037 0.000 0.633 226 A CB -0.787 18.296 19.000 0.137 0.000 0.819 226 A HN 0.530 nan 8.150 nan 0.000 0.448 227 E N -0.571 119.634 120.200 0.009 0.000 2.077 227 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 227 E C 2.197 178.800 176.600 0.005 0.000 0.989 227 E CA 0.963 57.365 56.400 0.003 0.000 0.800 227 E CB -0.219 29.477 29.700 -0.007 0.000 0.746 227 E HN 0.586 nan 8.360 nan 0.000 0.452 228 A N 0.295 123.126 122.820 0.018 0.000 1.898 228 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 228 A C 2.370 179.988 177.584 0.057 0.000 1.181 228 A CA 1.097 53.167 52.037 0.054 0.000 0.620 228 A CB -0.524 18.521 19.000 0.075 0.000 0.819 228 A HN 0.194 nan 8.150 nan 0.000 0.442 229 V N 0.429 120.381 119.914 0.063 0.000 2.287 229 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 229 V C 2.563 178.690 176.094 0.055 0.000 1.053 229 V CA 2.514 64.873 62.300 0.098 0.000 1.027 229 V CB -0.685 31.194 31.823 0.093 0.000 0.646 229 V HN 0.725 nan 8.190 nan 0.000 0.447 230 K N 0.398 120.803 120.400 0.010 0.000 2.026 230 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 230 K C 2.127 178.655 176.600 -0.119 0.000 1.048 230 K CA 1.619 57.885 56.287 -0.036 0.000 0.929 230 K CB -0.392 32.096 32.500 -0.020 0.000 0.713 230 K HN 0.412 nan 8.250 nan 0.000 0.439 231 A N 0.677 123.411 122.820 -0.142 0.000 2.015 231 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 231 A C 2.166 179.358 177.584 -0.654 0.000 1.163 231 A CA 1.563 53.443 52.037 -0.263 0.000 0.646 231 A CB -0.597 18.323 19.000 -0.133 0.000 0.806 231 A HN 0.476 nan 8.150 nan 0.000 0.448 232 A N -1.715 120.766 122.820 -0.565 0.000 2.206 232 A HA 0.383 4.703 4.320 -0.000 0.000 0.211 232 A C 1.795 179.074 177.584 -0.508 0.000 1.158 232 A CA 1.278 52.979 52.037 -0.561 0.000 0.761 232 A CB -0.867 18.162 19.000 0.049 0.000 0.801 232 A HN 1.864 nan 8.150 nan 0.000 0.473 233 G N -2.791 105.755 108.800 -0.423 0.000 2.132 233 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.234 233 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.234 233 G C -0.176 174.407 174.900 -0.528 0.000 0.989 233 G CA 0.342 45.172 45.100 -0.450 0.000 0.676 233 G HN 0.423 nan 8.290 nan 0.000 0.522 234 Y N -0.058 120.212 120.300 -0.050 0.000 2.528 234 Y HA 0.665 5.214 4.550 -0.000 0.000 0.335 234 Y C 0.644 176.534 175.900 -0.017 0.000 1.093 234 Y CA -1.332 56.754 58.100 -0.024 0.000 1.134 234 Y CB 1.178 39.631 38.460 -0.011 0.000 1.253 234 Y HN 0.092 nan 8.280 nan 0.000 0.478 235 E N 1.854 122.163 120.200 0.182 0.000 2.109 235 E HA 0.270 4.620 4.350 -0.000 0.000 0.278 235 E C -0.916 175.736 176.600 0.087 0.000 0.954 235 E CA -0.484 55.973 56.400 0.095 0.000 0.779 235 E CB 0.888 30.629 29.700 0.067 0.000 1.093 235 E HN 0.517 nan 8.360 nan 0.000 0.401 236 L N 2.802 124.069 121.223 0.073 0.000 2.525 236 L HA -0.069 4.271 4.340 -0.000 0.000 0.278 236 L C 1.439 178.337 176.870 0.047 0.000 1.218 236 L CA 1.163 56.042 54.840 0.065 0.000 0.878 236 L CB 0.212 42.319 42.059 0.080 0.000 1.127 236 L HN 1.033 nan 8.230 nan 0.000 0.492 237 G N 2.580 111.405 108.800 0.041 0.000 3.757 237 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.215 237 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.215 237 G C 0.958 175.872 174.900 0.023 0.000 1.411 237 G CA 0.502 45.617 45.100 0.026 0.000 0.896 237 G HN 0.649 nan 8.290 nan 0.000 0.581 238 K N 0.693 121.111 120.400 0.030 0.000 1.980 238 K HA 0.078 4.398 4.320 -0.000 0.000 0.208 238 K C 2.040 178.660 176.600 0.034 0.000 1.043 238 K CA 2.217 58.522 56.287 0.031 0.000 0.938 238 K CB -0.349 32.172 32.500 0.035 0.000 0.724 238 K HN 0.386 nan 8.250 nan 0.000 0.438 239 D N -0.418 120.010 120.400 0.048 0.000 2.183 239 D HA 0.074 4.714 4.640 -0.000 0.000 0.205 239 D C 0.181 176.464 176.300 -0.029 0.000 0.962 239 D CA 0.926 54.939 54.000 0.022 0.000 0.849 239 D CB 0.566 41.415 40.800 0.081 0.000 0.978 239 D HN 0.206 nan 8.370 nan 0.000 0.488 240 I N 0.590 121.158 120.570 -0.004 0.000 2.534 240 I HA 0.115 4.285 4.170 -0.000 0.000 0.288 240 I C -0.111 176.016 176.117 0.017 0.000 1.077 240 I CA -0.419 60.873 61.300 -0.014 0.000 1.051 240 I CB 2.368 40.351 38.000 -0.028 0.000 1.234 240 I HN -0.189 nan 8.210 nan 0.000 0.425 241 T N 4.041 118.604 114.554 0.014 0.000 2.938 241 T HA 0.818 5.168 4.350 -0.000 0.000 0.285 241 T C -0.448 174.271 174.700 0.031 0.000 1.028 241 T CA -0.879 61.236 62.100 0.024 0.000 1.005 241 T CB 1.591 70.467 68.868 0.013 0.000 1.157 241 T HN 0.312 nan 8.240 nan 0.000 0.550 242 L N 0.449 121.697 121.223 0.042 0.000 2.333 242 L HA 0.830 5.170 4.340 -0.000 0.000 0.269 242 L C -0.108 176.790 176.870 0.046 0.000 1.010 242 L CA -1.336 53.539 54.840 0.059 0.000 0.818 242 L CB 1.910 44.019 42.059 0.083 0.000 1.306 242 L HN 1.018 nan 8.230 nan 0.000 0.430 243 A N 3.302 126.154 122.820 0.053 0.000 2.498 243 A HA 0.931 5.251 4.320 -0.000 0.000 0.298 243 A C -0.802 176.786 177.584 0.006 0.000 1.075 243 A CA -0.618 51.429 52.037 0.017 0.000 0.714 243 A CB 2.187 21.187 19.000 0.000 0.000 1.299 243 A HN 0.749 nan 8.150 nan 0.000 0.407 244 M N 0.577 120.138 119.600 -0.064 0.000 2.572 244 M HA 0.698 5.178 4.480 -0.000 0.000 0.299 244 M C -1.868 174.351 176.300 -0.135 0.000 1.205 244 M CA -0.578 54.615 55.300 -0.177 0.000 0.876 244 M CB 2.265 34.675 32.600 -0.317 0.000 1.728 244 M HN 0.513 nan 8.290 nan 0.000 0.458 245 D N 1.525 121.834 120.400 -0.152 0.000 2.441 245 D HA 0.389 5.029 4.640 -0.000 0.000 0.231 245 D C 0.038 176.270 176.300 -0.112 0.000 1.073 245 D CA -0.488 53.454 54.000 -0.096 0.000 0.850 245 D CB 1.535 42.303 40.800 -0.053 0.000 1.062 245 D HN 0.760 nan 8.370 nan 0.000 0.524 246 C N 3.105 122.370 119.300 -0.058 0.000 2.450 246 C HA 0.205 4.665 4.460 -0.000 0.000 0.279 246 C C 1.749 176.798 174.990 0.099 0.000 1.335 246 C CA 0.635 59.682 59.018 0.047 0.000 1.749 246 C CB -1.283 26.532 27.740 0.125 0.000 1.963 246 C HN 0.901 nan 8.230 nan 0.000 0.501 247 A N 0.346 123.161 122.820 -0.009 0.000 2.665 247 A HA -0.189 4.131 4.320 -0.000 0.000 0.301 247 A C 1.522 179.013 177.584 -0.155 0.000 1.509 247 A CA 1.086 53.092 52.037 -0.052 0.000 0.789 247 A CB -1.531 17.436 19.000 -0.055 0.000 1.024 247 A HN 1.143 nan 8.150 nan 0.000 0.460 248 A N 0.173 122.807 122.820 -0.311 0.000 2.159 248 A HA -0.073 4.247 4.320 -0.000 0.000 0.222 248 A C 2.471 179.539 177.584 -0.859 0.000 1.163 248 A CA 2.454 53.930 52.037 -0.936 0.000 0.664 248 A CB -1.034 17.491 19.000 -0.792 0.000 0.803 248 A HN 2.238 nan 8.150 nan 0.000 0.470 249 S N -0.434 115.023 115.700 -0.405 0.000 2.442 249 S HA -0.141 4.329 4.470 -0.000 0.000 0.236 249 S C 1.425 175.946 174.600 -0.132 0.000 1.007 249 S CA 1.272 59.350 58.200 -0.203 0.000 0.965 249 S CB -0.272 62.868 63.200 -0.100 0.000 0.773 249 S HN 0.589 nan 8.310 nan 0.000 0.504 250 E N 1.186 121.280 120.200 -0.177 0.000 2.285 250 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 250 E C 0.585 177.293 176.600 0.179 0.000 0.997 250 E CA 0.611 57.037 56.400 0.045 0.000 0.845 250 E CB -0.234 29.555 29.700 0.148 0.000 0.782 250 E HN 0.979 nan 8.360 nan 0.000 0.491 251 F N -1.635 118.356 119.950 0.068 0.000 2.881 251 F HA 0.347 4.874 4.527 -0.000 0.000 0.343 251 F C -0.215 175.676 175.800 0.152 0.000 1.233 251 F CA -1.335 56.709 58.000 0.072 0.000 1.262 251 F CB -0.264 38.755 39.000 0.032 0.000 0.980 251 F HN -0.278 nan 8.300 nan 0.000 0.506 252 Y N 2.944 123.167 120.300 -0.128 0.000 2.331 252 Y HA 0.656 5.205 4.550 -0.000 0.000 0.338 252 Y C -0.602 175.215 175.900 -0.137 0.000 0.976 252 Y CA -1.532 56.449 58.100 -0.199 0.000 1.137 252 Y CB 1.022 39.373 38.460 -0.183 0.000 1.172 252 Y HN 0.293 nan 8.280 nan 0.000 0.478 253 K N 4.427 124.545 120.400 -0.470 0.000 2.543 253 K HA 0.276 4.596 4.320 -0.000 0.000 0.255 253 K C -0.821 175.497 176.600 -0.470 0.000 0.934 253 K CA -0.362 55.713 56.287 -0.353 0.000 0.810 253 K CB 1.067 33.475 32.500 -0.154 0.000 1.315 253 K HN 0.682 nan 8.250 nan 0.000 0.433 254 D N 3.524 123.688 120.400 -0.393 0.000 2.702 254 D HA -0.216 4.424 4.640 -0.000 0.000 0.233 254 D C 0.412 176.459 176.300 -0.422 0.000 1.164 254 D CA 2.081 55.885 54.000 -0.327 0.000 0.638 254 D CB -0.667 40.008 40.800 -0.208 0.000 1.041 254 D HN 1.099 nan 8.370 nan 0.000 0.422 255 G N -0.095 108.263 108.800 -0.736 0.000 2.189 255 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.267 255 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.267 255 G C 0.272 174.897 174.900 -0.457 0.000 0.975 255 G CA 1.241 45.998 45.100 -0.572 0.000 0.644 255 G HN 0.575 nan 8.290 nan 0.000 0.537 256 K N -1.134 118.932 120.400 -0.558 0.000 2.433 256 K HA 0.688 5.008 4.320 -0.000 0.000 0.252 256 K C -1.399 174.921 176.600 -0.468 0.000 1.015 256 K CA -1.197 54.852 56.287 -0.397 0.000 0.860 256 K CB 1.425 33.837 32.500 -0.146 0.000 1.359 256 K HN 0.031 nan 8.250 nan 0.000 0.452 257 Y N 0.246 120.591 120.300 0.076 0.000 2.356 257 Y HA 0.304 4.854 4.550 -0.000 0.000 0.334 257 Y C -0.468 175.544 175.900 0.188 0.000 0.958 257 Y CA -1.000 57.114 58.100 0.024 0.000 1.196 257 Y CB 1.676 39.883 38.460 -0.421 0.000 1.137 257 Y HN 0.152 nan 8.280 nan 0.000 0.485 258 V N 5.373 125.486 119.914 0.332 0.000 2.347 258 V HA 0.290 4.409 4.120 -0.000 0.000 0.280 258 V C -0.168 176.019 176.094 0.155 0.000 1.021 258 V CA -0.844 61.598 62.300 0.236 0.000 0.847 258 V CB 1.233 33.130 31.823 0.124 0.000 0.990 258 V HN 0.577 nan 8.190 nan 0.000 0.444 259 L N 4.676 125.966 121.223 0.112 0.000 2.288 259 L HA 0.348 4.688 4.340 -0.000 0.000 0.283 259 L C 1.682 178.536 176.870 -0.026 0.000 1.072 259 L CA -0.126 54.674 54.840 -0.067 0.000 0.862 259 L CB 0.638 42.631 42.059 -0.109 0.000 1.245 259 L HN 0.818 nan 8.230 nan 0.000 0.432 260 A N 3.781 126.571 122.820 -0.050 0.000 1.909 260 A HA -0.234 4.086 4.320 -0.000 0.000 0.221 260 A C 2.049 179.632 177.584 -0.001 0.000 1.223 260 A CA 2.347 54.374 52.037 -0.016 0.000 0.658 260 A CB -0.768 18.220 19.000 -0.022 0.000 0.831 260 A HN 0.822 nan 8.150 nan 0.000 0.462 261 G N -1.518 107.274 108.800 -0.013 0.000 2.776 261 G HA2 0.108 4.068 3.960 -0.000 0.000 0.209 261 G HA3 0.108 4.068 3.960 -0.000 0.000 0.209 261 G C 0.650 175.587 174.900 0.061 0.000 1.145 261 G CA 0.610 45.727 45.100 0.029 0.000 0.791 261 G HN 0.584 nan 8.290 nan 0.000 0.530 262 E N 0.240 120.476 120.200 0.059 0.000 3.385 262 E HA 0.293 4.642 4.350 -0.000 0.000 0.206 262 E C 0.804 177.449 176.600 0.075 0.000 0.997 262 E CA -0.107 56.350 56.400 0.096 0.000 1.278 262 E CB 0.379 30.155 29.700 0.126 0.000 1.165 262 E HN 0.268 nan 8.360 nan 0.000 0.452 263 G N 2.759 111.589 108.800 0.050 0.000 2.289 263 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.280 263 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.280 263 G C 0.468 175.380 174.900 0.020 0.000 1.089 263 G CA 0.229 45.347 45.100 0.031 0.000 0.939 263 G HN 0.338 nan 8.290 nan 0.000 0.499 264 N N -1.047 117.668 118.700 0.024 0.000 2.608 264 N HA -0.211 4.529 4.740 -0.000 0.000 0.246 264 N C 0.900 176.420 175.510 0.017 0.000 1.162 264 N CA 1.978 55.041 53.050 0.022 0.000 0.736 264 N CB -0.357 38.137 38.487 0.013 0.000 1.078 264 N HN 1.088 nan 8.380 nan 0.000 0.554 265 K N 0.042 120.451 120.400 0.014 0.000 2.489 265 K HA 0.218 4.538 4.320 -0.000 0.000 0.278 265 K C 0.029 176.591 176.600 -0.063 0.000 1.000 265 K CA 0.520 56.769 56.287 -0.063 0.000 1.012 265 K CB 0.249 32.682 32.500 -0.112 0.000 0.903 265 K HN 0.213 nan 8.250 nan 0.000 0.485 266 A N 4.219 126.941 122.820 -0.164 0.000 2.303 266 A HA 0.645 4.965 4.320 -0.000 0.000 0.317 266 A C -1.189 176.229 177.584 -0.275 0.000 1.149 266 A CA -0.609 51.374 52.037 -0.090 0.000 0.822 266 A CB 0.338 19.303 19.000 -0.060 0.000 1.131 266 A HN 0.639 nan 8.150 nan 0.000 0.493 267 F N -0.045 119.949 119.950 0.073 0.000 2.578 267 F HA 0.439 4.965 4.527 -0.000 0.000 0.311 267 F C 0.603 176.503 175.800 0.167 0.000 1.094 267 F CA -0.194 57.902 58.000 0.159 0.000 0.923 267 F CB 2.734 41.898 39.000 0.274 0.000 1.230 267 F HN 0.540 nan 8.300 nan 0.000 0.450 268 T N 1.065 115.845 114.554 0.377 0.000 2.913 268 T HA 0.133 4.483 4.350 -0.000 0.000 0.287 268 T C 1.117 176.091 174.700 0.457 0.000 1.008 268 T CA -0.491 61.787 62.100 0.296 0.000 1.067 268 T CB 1.598 70.590 68.868 0.207 0.000 0.996 268 T HN 0.638 nan 8.240 nan 0.000 0.513 269 S N 1.769 117.708 115.700 0.398 0.000 2.369 269 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 269 S C 2.222 177.094 174.600 0.453 0.000 1.043 269 S CA 1.469 59.963 58.200 0.489 0.000 1.074 269 S CB -0.286 63.117 63.200 0.338 0.000 0.962 269 S HN 0.833 nan 8.310 nan 0.000 0.433 270 E N 1.399 121.836 120.200 0.395 0.000 2.209 270 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 270 E C 1.702 178.693 176.600 0.652 0.000 0.993 270 E CA 0.924 57.642 56.400 0.529 0.000 0.819 270 E CB -0.406 29.412 29.700 0.195 0.000 0.745 270 E HN 0.632 nan 8.360 nan 0.000 0.477 271 E N -0.096 120.432 120.200 0.548 0.000 2.076 271 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 271 E C 1.762 178.769 176.600 0.678 0.000 0.979 271 E CA 0.323 57.093 56.400 0.617 0.000 0.807 271 E CB -0.192 29.816 29.700 0.513 0.000 0.761 271 E HN 0.127 nan 8.360 nan 0.000 0.454 272 F N 1.797 121.987 119.950 0.400 0.000 2.161 272 F HA -0.236 4.291 4.527 -0.000 0.000 0.300 272 F C 2.350 178.208 175.800 0.098 0.000 1.089 272 F CA 1.489 59.545 58.000 0.095 0.000 1.282 272 F CB -0.522 38.460 39.000 -0.030 0.000 1.010 272 F HN -0.072 nan 8.300 nan 0.000 0.485 273 T N -0.859 113.757 114.554 0.103 0.000 2.759 273 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 273 T C 1.750 176.286 174.700 -0.274 0.000 1.042 273 T CA 1.764 63.748 62.100 -0.194 0.000 1.140 273 T CB -0.393 68.299 68.868 -0.293 0.000 0.864 273 T HN 0.444 nan 8.240 nan 0.000 0.455 274 H N -0.915 118.204 119.070 0.081 0.000 2.525 274 H HA 0.125 4.681 4.556 -0.000 0.000 0.275 274 H C 2.060 177.419 175.328 0.051 0.000 0.984 274 H CA 0.512 56.599 56.048 0.066 0.000 1.264 274 H CB -0.272 29.576 29.762 0.142 0.000 1.432 274 H HN 0.361 nan 8.280 nan 0.000 0.549 275 F N 2.361 122.332 119.950 0.035 0.000 2.026 275 F HA -0.216 4.311 4.527 -0.000 0.000 0.296 275 F C 2.250 177.913 175.800 -0.228 0.000 1.133 275 F CA 1.230 59.169 58.000 -0.101 0.000 1.188 275 F CB -0.769 38.041 39.000 -0.317 0.000 0.968 275 F HN -0.067 nan 8.300 nan 0.000 0.476 276 L N 0.322 121.250 121.223 -0.490 0.000 2.043 276 L HA -0.274 4.065 4.340 -0.000 0.000 0.212 276 L C 2.569 179.225 176.870 -0.357 0.000 1.075 276 L CA 2.095 56.619 54.840 -0.528 0.000 0.752 276 L CB -0.961 40.811 42.059 -0.479 0.000 0.891 276 L HN 0.367 nan 8.230 nan 0.000 0.432 277 E N -0.048 120.000 120.200 -0.255 0.000 2.110 277 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 277 E C 2.134 178.652 176.600 -0.136 0.000 0.988 277 E CA 0.969 57.269 56.400 -0.166 0.000 0.804 277 E CB 0.076 29.705 29.700 -0.119 0.000 0.745 277 E HN 0.316 nan 8.360 nan 0.000 0.458 278 E N 0.863 120.972 120.200 -0.152 0.000 2.051 278 E HA -0.177 4.172 4.350 -0.000 0.000 0.192 278 E C 2.281 178.786 176.600 -0.158 0.000 0.991 278 E CA 0.932 57.257 56.400 -0.126 0.000 0.799 278 E CB -0.295 29.343 29.700 -0.102 0.000 0.748 278 E HN 0.383 nan 8.360 nan 0.000 0.449 279 L N 0.633 121.696 121.223 -0.267 0.000 2.043 279 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 279 L C 2.713 179.554 176.870 -0.049 0.000 1.075 279 L CA 2.060 56.803 54.840 -0.162 0.000 0.752 279 L CB -1.115 40.785 42.059 -0.265 0.000 0.891 279 L HN 0.248 nan 8.230 nan 0.000 0.432 280 T N -3.297 111.203 114.554 -0.091 0.000 3.007 280 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 280 T C 1.703 176.375 174.700 -0.046 0.000 1.107 280 T CA 0.710 62.778 62.100 -0.053 0.000 1.118 280 T CB -0.116 68.705 68.868 -0.077 0.000 0.889 280 T HN 0.278 nan 8.240 nan 0.000 0.506 281 K N 1.109 121.471 120.400 -0.062 0.000 2.262 281 K HA 0.038 4.358 4.320 -0.000 0.000 0.200 281 K C 2.529 179.073 176.600 -0.093 0.000 1.049 281 K CA 0.903 57.151 56.287 -0.064 0.000 0.979 281 K CB -0.001 32.466 32.500 -0.056 0.000 0.773 281 K HN 0.743 nan 8.250 nan 0.000 0.474 282 Q N -0.941 118.788 119.800 -0.119 0.000 2.339 282 Q HA 0.065 4.405 4.340 -0.000 0.000 0.205 282 Q C -0.184 175.552 176.000 -0.441 0.000 0.925 282 Q CA 0.534 56.175 55.803 -0.270 0.000 0.898 282 Q CB 0.148 28.704 28.738 -0.304 0.000 1.013 282 Q HN 0.095 nan 8.270 nan 0.000 0.504 283 Y N 0.916 121.185 120.300 -0.052 0.000 2.457 283 Y HA 0.344 4.893 4.550 -0.000 0.000 0.343 283 Y C -2.396 173.484 175.900 -0.034 0.000 0.994 283 Y CA -3.048 55.028 58.100 -0.039 0.000 1.031 283 Y CB 1.925 40.361 38.460 -0.040 0.000 1.246 283 Y HN -0.076 nan 8.280 nan 0.000 0.449 284 P HA 0.094 nan 4.420 nan 0.000 0.235 284 P C -0.358 176.978 177.300 0.061 0.000 1.720 284 P CA 0.661 63.801 63.100 0.066 0.000 1.003 284 P CB -0.547 31.185 31.700 0.054 0.000 1.968 285 I N 1.930 122.534 120.570 0.057 0.000 2.363 285 I HA 0.008 4.178 4.170 -0.000 0.000 0.292 285 I C 1.730 177.843 176.117 -0.005 0.000 1.075 285 I CA -0.307 61.011 61.300 0.031 0.000 1.333 285 I CB 1.444 39.458 38.000 0.023 0.000 1.415 285 I HN 0.003 nan 8.210 nan 0.000 0.502 286 V N 1.654 121.562 119.914 -0.010 0.000 3.643 286 V HA 0.255 4.375 4.120 -0.000 0.000 0.280 286 V C 0.534 176.603 176.094 -0.042 0.000 1.351 286 V CA 0.034 62.317 62.300 -0.029 0.000 1.073 286 V CB 0.500 32.308 31.823 -0.024 0.000 0.863 286 V HN 0.626 nan 8.190 nan 0.000 0.436 287 S N 0.188 115.865 115.700 -0.039 0.000 2.548 287 S HA 0.805 5.275 4.470 -0.000 0.000 0.276 287 S C -1.185 173.381 174.600 -0.055 0.000 1.129 287 S CA -0.549 57.621 58.200 -0.050 0.000 0.931 287 S CB 1.682 64.855 63.200 -0.044 0.000 1.068 287 S HN 0.347 nan 8.310 nan 0.000 0.480 288 I N 3.495 124.026 120.570 -0.065 0.000 2.497 288 I HA 0.370 4.539 4.170 -0.000 0.000 0.284 288 I C -0.273 175.814 176.117 -0.050 0.000 1.060 288 I CA -0.444 60.814 61.300 -0.069 0.000 1.071 288 I CB 1.828 39.775 38.000 -0.087 0.000 1.216 288 I HN 0.626 nan 8.210 nan 0.000 0.442 289 E N 6.091 126.262 120.200 -0.048 0.000 2.249 289 E HA 0.127 4.477 4.350 -0.000 0.000 0.280 289 E C -0.662 175.929 176.600 -0.016 0.000 1.016 289 E CA -0.396 55.984 56.400 -0.034 0.000 0.830 289 E CB 0.796 30.476 29.700 -0.034 0.000 1.081 289 E HN 0.487 nan 8.360 nan 0.000 0.395 290 D N 3.202 123.611 120.400 0.015 0.000 2.740 290 D HA -0.165 4.474 4.640 -0.000 0.000 0.231 290 D C 0.663 176.967 176.300 0.006 0.000 1.194 290 D CA 1.069 55.107 54.000 0.063 0.000 0.673 290 D CB -1.038 39.755 40.800 -0.012 0.000 0.995 290 D HN 0.735 nan 8.370 nan 0.000 0.411 291 G N -1.151 107.663 108.800 0.023 0.000 2.776 291 G HA2 0.183 4.143 3.960 -0.000 0.000 0.209 291 G HA3 0.183 4.143 3.960 -0.000 0.000 0.209 291 G C 0.514 175.226 174.900 -0.313 0.000 1.145 291 G CA 0.434 45.481 45.100 -0.088 0.000 0.791 291 G HN 0.284 nan 8.290 nan 0.000 0.530 292 L N -1.561 119.266 121.223 -0.661 0.000 2.510 292 L HA 0.460 4.800 4.340 -0.000 0.000 0.252 292 L C -0.897 175.559 176.870 -0.692 0.000 1.091 292 L CA -1.476 52.824 54.840 -0.900 0.000 0.888 292 L CB 1.519 42.858 42.059 -1.199 0.000 1.507 292 L HN 0.029 nan 8.230 nan 0.000 0.407 293 D N -0.424 119.644 120.400 -0.554 0.000 2.357 293 D HA 0.047 4.687 4.640 -0.000 0.000 0.242 293 D C 0.901 177.106 176.300 -0.159 0.000 1.153 293 D CA 0.118 53.860 54.000 -0.430 0.000 0.918 293 D CB 1.050 41.306 40.800 -0.907 0.000 1.181 293 D HN 0.530 nan 8.370 nan 0.000 0.435 294 E N 0.979 121.165 120.200 -0.024 0.000 2.268 294 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 294 E C 0.951 177.716 176.600 0.274 0.000 0.995 294 E CA 0.970 57.437 56.400 0.112 0.000 0.836 294 E CB -0.143 29.595 29.700 0.064 0.000 0.763 294 E HN 0.412 nan 8.360 nan 0.000 0.491 295 S N -0.482 115.349 115.700 0.218 0.000 2.554 295 S HA 0.084 4.554 4.470 -0.000 0.000 0.226 295 S C 0.335 175.148 174.600 0.356 0.000 0.980 295 S CA -0.242 58.146 58.200 0.313 0.000 0.939 295 S CB 0.167 63.468 63.200 0.169 0.000 0.832 295 S HN 0.001 nan 8.310 nan 0.000 0.486 296 D N 0.688 121.274 120.400 0.310 0.000 2.970 296 D HA 0.321 4.961 4.640 -0.000 0.000 0.282 296 D C -0.058 176.469 176.300 0.379 0.000 1.291 296 D CA -0.749 53.390 54.000 0.232 0.000 0.967 296 D CB -0.360 40.420 40.800 -0.034 0.000 1.017 296 D HN 0.282 nan 8.370 nan 0.000 0.512 297 W N 0.504 121.897 121.300 0.154 0.000 2.425 297 W HA 0.003 4.663 4.660 -0.000 0.000 0.277 297 W C 1.697 178.324 176.519 0.180 0.000 1.231 297 W CA 0.045 57.513 57.345 0.205 0.000 1.248 297 W CB -0.253 29.289 29.460 0.136 0.000 1.117 297 W HN 0.241 nan 8.180 nan 0.000 0.568 298 D N -0.537 120.070 120.400 0.344 0.000 2.097 298 D HA -0.125 4.514 4.640 -0.000 0.000 0.195 298 D C 2.453 178.897 176.300 0.239 0.000 0.989 298 D CA 2.023 56.168 54.000 0.242 0.000 0.827 298 D CB -0.973 39.930 40.800 0.171 0.000 0.966 298 D HN 0.173 nan 8.370 nan 0.000 0.456 299 G N -0.091 108.831 108.800 0.204 0.000 2.459 299 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 299 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 299 G C 1.527 176.511 174.900 0.141 0.000 1.183 299 G CA 0.333 45.535 45.100 0.170 0.000 0.776 299 G HN 0.159 nan 8.290 nan 0.000 0.552 300 F N 2.033 122.020 119.950 0.061 0.000 2.095 300 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 300 F C 3.078 178.876 175.800 -0.003 0.000 1.104 300 F CA 0.807 58.779 58.000 -0.046 0.000 1.232 300 F CB -0.755 38.127 39.000 -0.198 0.000 0.987 300 F HN 0.256 nan 8.300 nan 0.000 0.475 301 A N -0.598 122.390 122.820 0.279 0.000 1.884 301 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 301 A C 2.145 179.851 177.584 0.204 0.000 1.197 301 A CA 2.097 54.265 52.037 0.218 0.000 0.637 301 A CB -1.680 17.459 19.000 0.233 0.000 0.827 301 A HN 0.465 nan 8.150 nan 0.000 0.450 302 Y N 0.211 120.571 120.300 0.099 0.000 2.070 302 Y HA -0.289 4.261 4.550 -0.000 0.000 0.280 302 Y C 2.615 178.534 175.900 0.031 0.000 1.148 302 Y CA 2.303 60.443 58.100 0.067 0.000 1.125 302 Y CB -0.990 37.515 38.460 0.075 0.000 0.975 302 Y HN 0.523 nan 8.280 nan 0.000 0.492 303 Q N -0.953 118.768 119.800 -0.130 0.000 2.133 303 Q HA -0.230 4.109 4.340 -0.000 0.000 0.208 303 Q C 1.884 177.775 176.000 -0.183 0.000 0.991 303 Q CA 2.793 58.459 55.803 -0.230 0.000 0.867 303 Q CB -0.167 28.507 28.738 -0.107 0.000 0.911 303 Q HN 0.560 nan 8.270 nan 0.000 0.417 304 T N 0.005 114.520 114.554 -0.064 0.000 2.985 304 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 304 T C 1.517 176.170 174.700 -0.077 0.000 1.076 304 T CA 0.868 62.932 62.100 -0.060 0.000 1.135 304 T CB 0.019 68.876 68.868 -0.018 0.000 0.890 304 T HN 0.223 nan 8.240 nan 0.000 0.480 305 K N 0.755 121.109 120.400 -0.076 0.000 2.007 305 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 305 K C 2.358 178.893 176.600 -0.107 0.000 1.047 305 K CA 0.910 57.172 56.287 -0.042 0.000 0.937 305 K CB -0.409 32.116 32.500 0.041 0.000 0.718 305 K HN 0.137 nan 8.250 nan 0.000 0.438 306 V N 1.506 121.267 119.914 -0.254 0.000 2.220 306 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 306 V C 2.212 178.189 176.094 -0.195 0.000 1.056 306 V CA 1.761 63.882 62.300 -0.299 0.000 1.016 306 V CB -0.555 30.898 31.823 -0.615 0.000 0.639 306 V HN 0.237 nan 8.190 nan 0.000 0.446 307 L N 0.667 121.771 121.223 -0.197 0.000 2.316 307 L HA 0.310 4.650 4.340 -0.000 0.000 0.207 307 L C 2.564 179.366 176.870 -0.112 0.000 1.070 307 L CA 1.707 56.456 54.840 -0.152 0.000 0.820 307 L CB -1.767 40.193 42.059 -0.166 0.000 0.992 307 L HN 0.376 nan 8.230 nan 0.000 0.466 308 G N -0.479 108.257 108.800 -0.106 0.000 2.550 308 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.222 308 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.222 308 G C 1.208 176.059 174.900 -0.082 0.000 1.113 308 G CA 1.301 46.343 45.100 -0.097 0.000 0.748 308 G HN 0.353 nan 8.290 nan 0.000 0.585 309 D N -0.897 119.463 120.400 -0.066 0.000 2.348 309 D HA 0.100 4.740 4.640 -0.000 0.000 0.216 309 D C 2.301 178.571 176.300 -0.050 0.000 0.970 309 D CA 0.784 54.753 54.000 -0.051 0.000 0.889 309 D CB 0.142 40.920 40.800 -0.037 0.000 0.912 309 D HN 0.329 nan 8.370 nan 0.000 0.524 310 K N -1.072 119.292 120.400 -0.059 0.000 2.538 310 K HA 0.192 4.512 4.320 -0.000 0.000 0.215 310 K C -0.492 176.072 176.600 -0.061 0.000 1.345 310 K CA -0.014 56.240 56.287 -0.054 0.000 0.985 310 K CB 2.008 34.476 32.500 -0.053 0.000 1.116 310 K HN -0.043 nan 8.250 nan 0.000 0.582 311 I N 1.607 122.133 120.570 -0.074 0.000 2.533 311 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 311 I C -0.382 175.681 176.117 -0.090 0.000 1.056 311 I CA -0.716 60.537 61.300 -0.079 0.000 1.057 311 I CB 1.765 39.711 38.000 -0.089 0.000 1.240 311 I HN 0.059 nan 8.210 nan 0.000 0.423 312 Q N 5.642 125.390 119.800 -0.085 0.000 2.297 312 Q HA 0.423 4.763 4.340 -0.000 0.000 0.267 312 Q C -1.479 174.460 176.000 -0.101 0.000 1.006 312 Q CA -0.060 55.683 55.803 -0.099 0.000 0.896 312 Q CB 0.713 29.401 28.738 -0.083 0.000 1.186 312 Q HN 0.530 nan 8.270 nan 0.000 0.392 313 L N 4.889 126.035 121.223 -0.129 0.000 2.318 313 L HA 0.433 4.773 4.340 -0.000 0.000 0.277 313 L C -0.970 175.820 176.870 -0.133 0.000 1.008 313 L CA -0.953 53.820 54.840 -0.111 0.000 0.846 313 L CB 1.526 43.525 42.059 -0.101 0.000 1.220 313 L HN 0.368 nan 8.230 nan 0.000 0.423 314 V N 1.895 121.755 119.914 -0.091 0.000 2.383 314 V HA 0.482 4.602 4.120 -0.000 0.000 0.275 314 V C 0.856 176.889 176.094 -0.100 0.000 1.036 314 V CA -0.499 61.762 62.300 -0.065 0.000 0.889 314 V CB 1.389 33.188 31.823 -0.040 0.000 0.985 314 V HN 0.820 nan 8.190 nan 0.000 0.459 315 G N 2.332 111.079 108.800 -0.087 0.000 2.339 315 G HA2 0.414 4.374 3.960 -0.000 0.000 0.287 315 G HA3 0.414 4.374 3.960 -0.000 0.000 0.287 315 G C -0.003 174.864 174.900 -0.054 0.000 1.163 315 G CA -0.014 44.899 45.100 -0.311 0.000 0.872 315 G HN 0.819 nan 8.290 nan 0.000 0.464 316 D N 1.137 121.478 120.400 -0.098 0.000 3.136 316 D HA -0.069 4.571 4.640 -0.000 0.000 0.254 316 D C 1.637 177.921 176.300 -0.025 0.000 1.563 316 D CA 0.359 54.351 54.000 -0.013 0.000 1.225 316 D CB -0.124 40.680 40.800 0.006 0.000 1.079 316 D HN 0.301 nan 8.370 nan 0.000 0.314 317 D N -0.458 119.920 120.400 -0.036 0.000 2.190 317 D HA -0.172 4.468 4.640 -0.000 0.000 0.200 317 D C 2.074 178.337 176.300 -0.062 0.000 0.992 317 D CA 1.034 55.021 54.000 -0.022 0.000 0.854 317 D CB -0.244 40.546 40.800 -0.017 0.000 0.936 317 D HN 0.234 nan 8.370 nan 0.000 0.462 318 L N -0.612 120.491 121.223 -0.200 0.000 1.994 318 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 318 L C 1.652 178.306 176.870 -0.360 0.000 1.071 318 L CA 1.883 56.468 54.840 -0.425 0.000 0.745 318 L CB -1.076 40.428 42.059 -0.924 0.000 0.892 318 L HN 0.045 nan 8.230 nan 0.000 0.431 319 F N -0.361 119.542 119.950 -0.078 0.000 2.582 319 F HA 0.227 4.754 4.527 -0.000 0.000 0.290 319 F C 1.545 177.352 175.800 0.012 0.000 1.115 319 F CA 0.530 58.511 58.000 -0.032 0.000 1.445 319 F CB -0.720 38.247 39.000 -0.054 0.000 1.126 319 F HN -0.019 nan 8.300 nan 0.000 0.574 320 V N -0.586 119.425 119.914 0.162 0.000 5.043 320 V HA -0.374 3.746 4.120 -0.000 0.000 0.267 320 V C 0.311 176.475 176.094 0.116 0.000 0.597 320 V CA 0.535 62.905 62.300 0.117 0.000 0.703 320 V CB -3.318 28.559 31.823 0.090 0.000 0.558 320 V HN 0.568 nan 8.190 nan 0.000 1.038 321 T N -1.810 112.820 114.554 0.125 0.000 3.996 321 T HA -0.305 4.045 4.350 -0.000 0.000 0.348 321 T C 0.216 174.953 174.700 0.061 0.000 0.757 321 T CA 1.646 63.794 62.100 0.080 0.000 1.898 321 T CB -1.976 66.937 68.868 0.074 0.000 1.861 321 T HN 1.323 nan 8.240 nan 0.000 0.821 322 N N 0.431 119.175 118.700 0.073 0.000 2.443 322 N HA 0.277 5.017 4.740 -0.000 0.000 0.269 322 N C 1.407 176.933 175.510 0.027 0.000 0.985 322 N CA 0.127 53.213 53.050 0.060 0.000 0.921 322 N CB 1.274 39.815 38.487 0.090 0.000 1.195 322 N HN 0.283 nan 8.380 nan 0.000 0.492 323 T N 0.861 115.413 114.554 -0.003 0.000 2.720 323 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 323 T C 2.305 176.995 174.700 -0.017 0.000 1.037 323 T CA 1.894 63.972 62.100 -0.037 0.000 1.144 323 T CB -0.467 68.379 68.868 -0.037 0.000 0.864 323 T HN 0.578 nan 8.240 nan 0.000 0.444 324 K N 1.605 122.014 120.400 0.015 0.000 2.044 324 K HA -0.001 4.319 4.320 -0.000 0.000 0.210 324 K C 2.323 178.969 176.600 0.076 0.000 1.049 324 K CA 1.903 58.210 56.287 0.034 0.000 0.927 324 K CB -1.368 31.154 32.500 0.036 0.000 0.713 324 K HN 0.719 nan 8.250 nan 0.000 0.443 325 I N -0.299 120.346 120.570 0.125 0.000 2.353 325 I HA -0.083 4.087 4.170 -0.000 0.000 0.248 325 I C 2.536 178.817 176.117 0.274 0.000 1.119 325 I CA 0.783 62.238 61.300 0.259 0.000 1.417 325 I CB -0.096 38.102 38.000 0.330 0.000 1.078 325 I HN 0.266 nan 8.210 nan 0.000 0.421 326 L N 1.175 122.424 121.223 0.043 0.000 2.156 326 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 326 L C 2.368 179.130 176.870 -0.180 0.000 1.095 326 L CA 1.773 56.433 54.840 -0.300 0.000 0.770 326 L CB -0.662 41.050 42.059 -0.579 0.000 0.914 326 L HN 0.068 nan 8.230 nan 0.000 0.439 327 K N -0.120 120.229 120.400 -0.085 0.000 1.978 327 K HA -0.243 4.077 4.320 -0.000 0.000 0.214 327 K C 1.890 178.500 176.600 0.016 0.000 1.049 327 K CA 2.188 58.437 56.287 -0.064 0.000 0.939 327 K CB -0.188 32.291 32.500 -0.035 0.000 0.721 327 K HN 0.470 nan 8.250 nan 0.000 0.441 328 E N -0.762 119.500 120.200 0.104 0.000 2.068 328 E HA -0.243 4.107 4.350 -0.000 0.000 0.207 328 E C 2.000 178.778 176.600 0.297 0.000 1.032 328 E CA 1.577 58.095 56.400 0.195 0.000 0.839 328 E CB -0.444 29.409 29.700 0.255 0.000 0.758 328 E HN 0.571 nan 8.360 nan 0.000 0.457 329 G N 0.693 109.721 108.800 0.381 0.000 2.432 329 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 329 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 329 G C 1.589 176.609 174.900 0.199 0.000 1.135 329 G CA 0.688 45.990 45.100 0.337 0.000 0.767 329 G HN 0.122 nan 8.290 nan 0.000 0.550 330 I N 0.366 120.946 120.570 0.017 0.000 2.226 330 I HA -0.126 4.043 4.170 -0.000 0.000 0.245 330 I C 2.758 178.886 176.117 0.018 0.000 1.100 330 I CA 1.192 62.425 61.300 -0.111 0.000 1.374 330 I CB -0.175 37.604 38.000 -0.369 0.000 1.057 330 I HN 0.235 nan 8.210 nan 0.000 0.413 331 E N 0.938 121.162 120.200 0.039 0.000 2.017 331 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 331 E C 1.993 178.653 176.600 0.100 0.000 0.997 331 E CA 1.266 57.700 56.400 0.057 0.000 0.804 331 E CB -0.093 29.639 29.700 0.054 0.000 0.757 331 E HN 0.342 nan 8.360 nan 0.000 0.448 332 K N -0.420 120.072 120.400 0.152 0.000 2.585 332 K HA -0.030 4.290 4.320 -0.000 0.000 0.194 332 K C 0.669 177.376 176.600 0.178 0.000 1.037 332 K CA 0.541 56.939 56.287 0.186 0.000 0.964 332 K CB 0.082 32.753 32.500 0.285 0.000 0.787 332 K HN 0.328 nan 8.250 nan 0.000 0.488 333 G N 1.474 110.374 108.800 0.166 0.000 2.204 333 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 333 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 333 G C -0.233 174.748 174.900 0.134 0.000 1.062 333 G CA -0.354 44.837 45.100 0.152 0.000 0.798 333 G HN 0.225 nan 8.290 nan 0.000 0.496 334 I N 0.464 121.124 120.570 0.149 0.000 2.406 334 I HA 0.631 4.801 4.170 -0.000 0.000 0.290 334 I C 0.858 176.945 176.117 -0.049 0.000 0.999 334 I CA 0.193 61.500 61.300 0.011 0.000 1.124 334 I CB 1.602 39.549 38.000 -0.089 0.000 1.289 334 I HN 1.412 nan 8.210 nan 0.000 0.441 335 A N 5.680 128.374 122.820 -0.209 0.000 6.507 335 A HA -0.252 4.068 4.320 -0.000 0.000 0.242 335 A C 0.119 177.384 177.584 -0.531 0.000 2.201 335 A CA 1.017 52.870 52.037 -0.306 0.000 0.699 335 A CB -0.815 17.997 19.000 -0.313 0.000 0.971 335 A HN 1.246 nan 8.150 nan 0.000 0.369 336 N N -1.643 116.635 118.700 -0.703 0.000 2.127 336 N HA 0.476 5.216 4.740 -0.000 0.000 0.229 336 N C -0.457 174.586 175.510 -0.779 0.000 1.374 336 N CA 1.036 53.393 53.050 -1.155 0.000 0.763 336 N CB 0.528 38.673 38.487 -0.569 0.000 1.269 336 N HN 1.819 nan 8.380 nan 0.000 0.516 337 S N -0.197 115.243 115.700 -0.434 0.000 2.567 337 S HA 0.677 5.147 4.470 -0.000 0.000 0.270 337 S C -2.151 172.497 174.600 0.080 0.000 1.152 337 S CA -0.799 57.342 58.200 -0.099 0.000 0.835 337 S CB 1.023 64.163 63.200 -0.100 0.000 1.115 337 S HN 0.275 nan 8.310 nan 0.000 0.459 338 I N 2.942 123.564 120.570 0.087 0.000 2.619 338 I HA 0.573 4.743 4.170 -0.000 0.000 0.292 338 I C -1.674 174.482 176.117 0.065 0.000 1.100 338 I CA -1.099 60.285 61.300 0.140 0.000 1.043 338 I CB 1.617 39.632 38.000 0.025 0.000 1.239 338 I HN 0.684 nan 8.210 nan 0.000 0.420 339 L N 8.096 129.365 121.223 0.077 0.000 2.290 339 L HA 0.418 4.758 4.340 -0.000 0.000 0.284 339 L C -0.631 176.255 176.870 0.026 0.000 1.078 339 L CA -0.103 54.755 54.840 0.030 0.000 0.815 339 L CB 0.791 42.867 42.059 0.029 0.000 1.162 339 L HN 0.329 nan 8.230 nan 0.000 0.435 340 I N 5.692 126.254 120.570 -0.013 0.000 2.291 340 I HA 0.233 4.403 4.170 -0.000 0.000 0.290 340 I C 0.008 176.093 176.117 -0.054 0.000 1.050 340 I CA -0.262 61.025 61.300 -0.023 0.000 1.245 340 I CB 0.497 38.472 38.000 -0.042 0.000 1.405 340 I HN 0.552 nan 8.210 nan 0.000 0.478 341 K N 6.715 127.118 120.400 0.004 0.000 2.404 341 K HA 0.236 4.556 4.320 -0.000 0.000 0.257 341 K C 0.844 177.531 176.600 0.146 0.000 1.026 341 K CA -0.557 55.744 56.287 0.024 0.000 0.951 341 K CB 1.095 33.633 32.500 0.064 0.000 1.203 341 K HN 0.386 nan 8.250 nan 0.000 0.446 342 F N 2.225 122.188 119.950 0.022 0.000 2.269 342 F HA -0.181 4.346 4.527 -0.000 0.000 0.301 342 F C 1.438 177.250 175.800 0.019 0.000 1.082 342 F CA 0.854 58.865 58.000 0.018 0.000 1.360 342 F CB -1.072 37.935 39.000 0.013 0.000 1.041 342 F HN 0.449 nan 8.300 nan 0.000 0.512 343 N N 1.087 120.041 118.700 0.424 0.000 2.457 343 N HA -0.166 4.574 4.740 -0.000 0.000 0.180 343 N C 1.326 176.905 175.510 0.116 0.000 1.050 343 N CA 0.856 54.012 53.050 0.177 0.000 0.906 343 N CB -0.773 37.805 38.487 0.152 0.000 0.968 343 N HN 0.580 nan 8.380 nan 0.000 0.445 344 Q N -0.652 119.224 119.800 0.127 0.000 2.311 344 Q HA 0.047 4.387 4.340 -0.000 0.000 0.203 344 Q C 1.121 177.169 176.000 0.080 0.000 0.954 344 Q CA 0.632 56.489 55.803 0.091 0.000 0.885 344 Q CB 0.167 28.959 28.738 0.090 0.000 0.963 344 Q HN 0.338 nan 8.270 nan 0.000 0.471 345 I N -1.785 118.838 120.570 0.088 0.000 3.194 345 I HA 0.164 4.334 4.170 -0.000 0.000 0.271 345 I C 1.205 177.352 176.117 0.050 0.000 1.150 345 I CA 1.550 62.890 61.300 0.066 0.000 1.440 345 I CB 0.691 38.731 38.000 0.066 0.000 1.276 345 I HN 0.196 nan 8.210 nan 0.000 0.457 346 G N 0.305 109.134 108.800 0.048 0.000 2.192 346 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.193 346 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.193 346 G C 0.300 175.187 174.900 -0.021 0.000 0.999 346 G CA 0.309 45.414 45.100 0.010 0.000 0.659 346 G HN 0.898 nan 8.290 nan 0.000 0.503 347 S N -1.056 114.638 115.700 -0.011 0.000 2.556 347 S HA 0.702 5.172 4.470 -0.000 0.000 0.271 347 S C 0.689 175.282 174.600 -0.011 0.000 1.135 347 S CA -0.002 58.181 58.200 -0.028 0.000 0.858 347 S CB 1.919 65.116 63.200 -0.005 0.000 1.114 347 S HN 1.128 nan 8.310 nan 0.000 0.468 348 L N 2.235 123.442 121.223 -0.026 0.000 2.042 348 L HA 0.030 4.370 4.340 -0.000 0.000 0.210 348 L C 2.368 179.253 176.870 0.024 0.000 1.076 348 L CA 2.575 57.424 54.840 0.015 0.000 0.749 348 L CB -1.587 40.475 42.059 0.005 0.000 0.893 348 L HN 0.981 nan 8.230 nan 0.000 0.432 349 T N -0.533 114.025 114.554 0.008 0.000 2.708 349 T HA -0.201 4.149 4.350 -0.000 0.000 0.266 349 T C 1.696 176.400 174.700 0.008 0.000 1.037 349 T CA 1.855 63.956 62.100 0.003 0.000 1.146 349 T CB -0.242 68.625 68.868 -0.001 0.000 0.865 349 T HN 0.463 nan 8.240 nan 0.000 0.435 350 E N 0.374 120.583 120.200 0.015 0.000 2.150 350 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 350 E C 2.391 179.007 176.600 0.027 0.000 0.985 350 E CA 1.145 57.555 56.400 0.017 0.000 0.814 350 E CB -0.157 29.556 29.700 0.021 0.000 0.752 350 E HN 0.385 nan 8.360 nan 0.000 0.466 351 T N 1.352 115.937 114.554 0.051 0.000 2.777 351 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 351 T C 1.898 176.621 174.700 0.038 0.000 1.040 351 T CA 0.768 62.911 62.100 0.073 0.000 1.141 351 T CB -0.140 68.821 68.868 0.154 0.000 0.868 351 T HN 0.101 nan 8.240 nan 0.000 0.444 352 L N 0.793 122.033 121.223 0.027 0.000 2.046 352 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 352 L C 3.094 179.955 176.870 -0.014 0.000 1.077 352 L CA 1.176 56.018 54.840 0.004 0.000 0.747 352 L CB -0.782 41.273 42.059 -0.007 0.000 0.896 352 L HN 0.247 nan 8.230 nan 0.000 0.432 353 A N 0.327 123.138 122.820 -0.014 0.000 1.883 353 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 353 A C 2.573 180.134 177.584 -0.039 0.000 1.186 353 A CA 2.030 54.051 52.037 -0.027 0.000 0.624 353 A CB -0.813 18.175 19.000 -0.021 0.000 0.822 353 A HN 0.414 nan 8.150 nan 0.000 0.444 354 A N -0.021 122.780 122.820 -0.031 0.000 1.865 354 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 354 A C 2.144 179.690 177.584 -0.064 0.000 1.191 354 A CA 1.755 53.762 52.037 -0.050 0.000 0.623 354 A CB -0.749 18.236 19.000 -0.025 0.000 0.826 354 A HN 0.528 nan 8.150 nan 0.000 0.444 355 I N -0.450 120.096 120.570 -0.041 0.000 2.208 355 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 355 I C 2.549 178.634 176.117 -0.053 0.000 1.097 355 I CA 2.000 63.275 61.300 -0.042 0.000 1.363 355 I CB -0.282 37.703 38.000 -0.025 0.000 1.051 355 I HN 0.431 nan 8.210 nan 0.000 0.413 356 K N 1.260 121.629 120.400 -0.052 0.000 2.026 356 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 356 K C 2.328 178.880 176.600 -0.080 0.000 1.048 356 K CA 1.718 57.970 56.287 -0.058 0.000 0.929 356 K CB -0.173 32.296 32.500 -0.051 0.000 0.713 356 K HN 0.189 nan 8.250 nan 0.000 0.439 357 M N 0.524 120.065 119.600 -0.098 0.000 2.082 357 M HA -0.230 4.250 4.480 -0.000 0.000 0.258 357 M C 2.043 178.229 176.300 -0.191 0.000 1.069 357 M CA 2.110 57.325 55.300 -0.141 0.000 1.102 357 M CB -0.247 32.261 32.600 -0.153 0.000 1.336 357 M HN 0.294 nan 8.290 nan 0.000 0.404 358 A N 0.554 123.270 122.820 -0.174 0.000 1.851 358 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 358 A C 2.083 179.617 177.584 -0.083 0.000 1.195 358 A CA 2.319 54.265 52.037 -0.151 0.000 0.622 358 A CB -0.776 18.187 19.000 -0.062 0.000 0.831 358 A HN 0.616 nan 8.150 nan 0.000 0.444 359 K N -0.633 119.732 120.400 -0.058 0.000 2.097 359 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 359 K C 1.640 178.213 176.600 -0.045 0.000 1.049 359 K CA 1.406 57.672 56.287 -0.035 0.000 0.933 359 K CB -0.227 32.251 32.500 -0.037 0.000 0.717 359 K HN 0.421 nan 8.250 nan 0.000 0.442 360 D N 0.660 121.018 120.400 -0.070 0.000 2.104 360 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 360 D C 1.556 177.808 176.300 -0.080 0.000 0.994 360 D CA 1.420 55.377 54.000 -0.072 0.000 0.830 360 D CB -0.159 40.590 40.800 -0.084 0.000 0.959 360 D HN 0.216 nan 8.370 nan 0.000 0.452 361 A N -0.569 122.171 122.820 -0.134 0.000 2.235 361 A HA 0.372 4.692 4.320 -0.000 0.000 0.208 361 A C 1.790 179.366 177.584 -0.014 0.000 1.172 361 A CA 1.209 53.150 52.037 -0.160 0.000 0.786 361 A CB -0.389 18.353 19.000 -0.430 0.000 0.804 361 A HN 0.289 nan 8.150 nan 0.000 0.479 362 G N -2.334 106.484 108.800 0.030 0.000 2.184 362 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.264 362 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.264 362 G C 0.038 175.062 174.900 0.207 0.000 0.975 362 G CA 0.466 45.624 45.100 0.096 0.000 0.642 362 G HN 0.381 nan 8.290 nan 0.000 0.536 363 Y N 1.890 122.148 120.300 -0.069 0.000 2.326 363 Y HA 0.495 5.045 4.550 -0.000 0.000 0.333 363 Y C 1.580 177.437 175.900 -0.072 0.000 1.240 363 Y CA -0.375 57.679 58.100 -0.076 0.000 1.365 363 Y CB 0.535 38.929 38.460 -0.110 0.000 1.289 363 Y HN 0.305 nan 8.280 nan 0.000 0.548 364 T N -0.636 113.952 114.554 0.057 0.000 2.918 364 T HA 0.801 5.150 4.350 -0.000 0.000 0.283 364 T C -0.387 174.319 174.700 0.010 0.000 1.001 364 T CA -0.849 61.256 62.100 0.008 0.000 1.041 364 T CB 1.375 70.224 68.868 -0.032 0.000 1.028 364 T HN 0.763 nan 8.240 nan 0.000 0.511 365 A N 1.831 124.644 122.820 -0.011 0.000 2.304 365 A HA 0.656 4.976 4.320 -0.000 0.000 0.314 365 A C -0.479 177.084 177.584 -0.034 0.000 1.187 365 A CA -0.827 51.198 52.037 -0.019 0.000 0.810 365 A CB 0.975 19.959 19.000 -0.026 0.000 1.183 365 A HN 0.814 nan 8.150 nan 0.000 0.487 366 V N 4.923 124.815 119.914 -0.036 0.000 2.347 366 V HA 0.237 4.357 4.120 -0.000 0.000 0.280 366 V C -0.152 175.900 176.094 -0.070 0.000 1.021 366 V CA -0.594 61.674 62.300 -0.053 0.000 0.847 366 V CB 0.999 32.794 31.823 -0.048 0.000 0.990 366 V HN 0.699 nan 8.190 nan 0.000 0.444 367 I N 3.975 124.489 120.570 -0.093 0.000 2.471 367 I HA 0.278 4.448 4.170 -0.000 0.000 0.286 367 I C 0.609 176.624 176.117 -0.169 0.000 1.079 367 I CA 0.836 62.053 61.300 -0.138 0.000 1.398 367 I CB 1.024 38.934 38.000 -0.150 0.000 1.403 367 I HN 0.638 nan 8.210 nan 0.000 0.530 368 S N 6.018 121.611 115.700 -0.178 0.000 2.536 368 S HA 0.485 4.955 4.470 -0.000 0.000 0.298 368 S C -0.217 174.324 174.600 -0.097 0.000 1.083 368 S CA -0.683 57.436 58.200 -0.135 0.000 0.995 368 S CB 0.985 64.165 63.200 -0.032 0.000 1.058 368 S HN 0.760 nan 8.310 nan 0.000 0.488 369 H N 1.873 120.861 119.070 -0.136 0.000 2.548 369 H HA 0.647 5.203 4.556 -0.000 0.000 0.366 369 H C -0.159 175.136 175.328 -0.056 0.000 1.433 369 H CA -1.130 54.853 56.048 -0.109 0.000 1.443 369 H CB 0.435 30.138 29.762 -0.098 0.000 1.594 369 H HN 0.294 nan 8.280 nan 0.000 0.608 370 R N -0.210 120.288 120.500 -0.004 0.000 2.873 370 R HA 0.209 4.549 4.340 -0.000 0.000 0.264 370 R C 1.069 177.190 176.300 -0.298 0.000 1.026 370 R CA -0.916 55.121 56.100 -0.104 0.000 1.002 370 R CB 1.492 31.782 30.300 -0.016 0.000 1.174 370 R HN 0.743 nan 8.270 nan 0.000 0.488 371 S N 0.169 115.726 115.700 -0.238 0.000 2.383 371 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 371 S C 1.040 175.534 174.600 -0.177 0.000 1.030 371 S CA 1.663 59.712 58.200 -0.252 0.000 1.002 371 S CB -0.098 62.987 63.200 -0.192 0.000 0.829 371 S HN 0.708 nan 8.310 nan 0.000 0.467 372 G N 2.072 110.804 108.800 -0.114 0.000 2.475 372 G HA2 0.482 4.442 3.960 -0.000 0.000 0.322 372 G HA3 0.482 4.442 3.960 -0.000 0.000 0.322 372 G C -0.386 174.482 174.900 -0.053 0.000 1.044 372 G CA -0.350 44.706 45.100 -0.073 0.000 1.047 372 G HN 0.045 nan 8.290 nan 0.000 0.436 373 E N 0.464 120.634 120.200 -0.051 0.000 2.334 373 E HA 0.655 5.004 4.350 -0.000 0.000 0.256 373 E C 0.391 176.984 176.600 -0.011 0.000 0.958 373 E CA -0.427 55.961 56.400 -0.021 0.000 0.821 373 E CB 2.179 31.864 29.700 -0.025 0.000 1.269 373 E HN 0.562 nan 8.360 nan 0.000 0.413 374 T N -2.749 111.808 114.554 0.005 0.000 2.773 374 T HA 0.222 4.572 4.350 -0.000 0.000 0.278 374 T C 0.912 175.616 174.700 0.006 0.000 1.011 374 T CA -0.631 61.471 62.100 0.003 0.000 1.014 374 T CB 0.841 69.712 68.868 0.005 0.000 1.293 374 T HN 0.391 nan 8.240 nan 0.000 0.554 375 E N 0.289 120.493 120.200 0.006 0.000 2.409 375 E HA -0.080 4.270 4.350 -0.000 0.000 0.198 375 E C 0.230 176.837 176.600 0.012 0.000 1.024 375 E CA 0.374 56.779 56.400 0.007 0.000 0.861 375 E CB -0.858 28.847 29.700 0.008 0.000 0.788 375 E HN 0.802 nan 8.360 nan 0.000 0.521 376 D N 0.690 121.102 120.400 0.021 0.000 2.525 376 D HA 0.082 4.722 4.640 -0.000 0.000 0.235 376 D C 0.003 176.326 176.300 0.038 0.000 1.137 376 D CA 0.833 54.855 54.000 0.036 0.000 0.868 376 D CB 0.675 41.506 40.800 0.053 0.000 1.180 376 D HN 0.161 nan 8.370 nan 0.000 0.465 377 A N 2.934 125.778 122.820 0.040 0.000 2.631 377 A HA 0.163 4.482 4.320 -0.000 0.000 0.294 377 A C 1.698 179.314 177.584 0.054 0.000 1.156 377 A CA -0.330 51.721 52.037 0.024 0.000 0.963 377 A CB -0.001 18.998 19.000 -0.000 0.000 1.202 377 A HN 0.646 nan 8.150 nan 0.000 0.523 378 T N 1.406 116.026 114.554 0.111 0.000 2.685 378 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 378 T C 1.889 176.678 174.700 0.149 0.000 1.034 378 T CA 2.176 64.380 62.100 0.173 0.000 1.149 378 T CB -0.763 68.268 68.868 0.272 0.000 0.860 378 T HN 0.813 nan 8.240 nan 0.000 0.449 379 I N 0.469 121.073 120.570 0.057 0.000 2.423 379 I HA -0.096 4.074 4.170 -0.000 0.000 0.254 379 I C 2.646 178.718 176.117 -0.074 0.000 1.151 379 I CA 1.394 62.623 61.300 -0.119 0.000 1.421 379 I CB -0.719 37.101 38.000 -0.301 0.000 1.079 379 I HN 0.160 nan 8.210 nan 0.000 0.431 380 A N 1.962 124.755 122.820 -0.045 0.000 1.858 380 A HA -0.250 4.069 4.320 -0.000 0.000 0.216 380 A C 1.822 179.413 177.584 0.010 0.000 1.190 380 A CA 2.429 54.443 52.037 -0.037 0.000 0.617 380 A CB -1.053 17.925 19.000 -0.037 0.000 0.827 380 A HN 0.527 nan 8.150 nan 0.000 0.443 381 D N -0.613 119.829 120.400 0.071 0.000 2.123 381 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 381 D C 1.797 178.180 176.300 0.139 0.000 0.992 381 D CA 1.277 55.370 54.000 0.155 0.000 0.833 381 D CB -0.253 40.665 40.800 0.195 0.000 0.954 381 D HN 0.319 nan 8.370 nan 0.000 0.455 382 L N 0.733 122.017 121.223 0.103 0.000 2.012 382 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 382 L C 2.015 178.912 176.870 0.045 0.000 1.073 382 L CA 1.962 56.851 54.840 0.082 0.000 0.748 382 L CB -0.859 41.237 42.059 0.062 0.000 0.891 382 L HN 0.042 nan 8.230 nan 0.000 0.431 383 A N -1.389 121.435 122.820 0.006 0.000 1.898 383 A HA -0.101 4.218 4.320 -0.000 0.000 0.216 383 A C 2.233 179.832 177.584 0.025 0.000 1.181 383 A CA 1.846 53.878 52.037 -0.008 0.000 0.620 383 A CB -1.024 17.952 19.000 -0.040 0.000 0.819 383 A HN 0.317 nan 8.150 nan 0.000 0.442 384 V N -0.084 119.853 119.914 0.039 0.000 2.270 384 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 384 V C 2.830 179.048 176.094 0.206 0.000 1.043 384 V CA 2.007 64.346 62.300 0.065 0.000 1.014 384 V CB -1.491 30.293 31.823 -0.066 0.000 0.645 384 V HN 0.588 nan 8.190 nan 0.000 0.447 385 G N 0.010 108.955 108.800 0.241 0.000 2.448 385 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 385 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 385 G C 1.526 176.514 174.900 0.147 0.000 1.127 385 G CA 1.525 46.808 45.100 0.305 0.000 0.766 385 G HN 0.604 nan 8.290 nan 0.000 0.552 386 T N -2.908 111.697 114.554 0.086 0.000 3.122 386 T HA 0.512 4.862 4.350 -0.000 0.000 0.250 386 T C 1.464 176.171 174.700 0.011 0.000 1.067 386 T CA 0.893 63.010 62.100 0.028 0.000 0.966 386 T CB 0.148 69.023 68.868 0.013 0.000 1.002 386 T HN 1.265 nan 8.240 nan 0.000 0.542 387 A N 0.601 123.442 122.820 0.035 0.000 2.665 387 A HA -0.106 4.214 4.320 -0.000 0.000 0.301 387 A C 1.932 179.510 177.584 -0.011 0.000 1.509 387 A CA 1.019 53.065 52.037 0.015 0.000 0.789 387 A CB -2.241 16.755 19.000 -0.008 0.000 1.024 387 A HN 1.359 nan 8.150 nan 0.000 0.460 388 A N -1.061 121.753 122.820 -0.011 0.000 1.940 388 A HA 0.313 4.633 4.320 -0.000 0.000 0.219 388 A C 2.884 180.443 177.584 -0.040 0.000 1.176 388 A CA 2.424 54.445 52.037 -0.027 0.000 0.631 388 A CB -0.719 18.262 19.000 -0.032 0.000 0.814 388 A HN 2.792 nan 8.150 nan 0.000 0.446 389 G N -2.656 106.116 108.800 -0.046 0.000 2.241 389 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 389 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 389 G C 0.113 174.960 174.900 -0.088 0.000 0.998 389 G CA 0.502 45.557 45.100 -0.075 0.000 0.621 389 G HN 0.738 nan 8.290 nan 0.000 0.519 390 Q N -0.620 119.142 119.800 -0.065 0.000 2.379 390 Q HA 0.780 5.119 4.340 -0.000 0.000 0.278 390 Q C -1.150 174.815 176.000 -0.058 0.000 1.068 390 Q CA -0.693 55.075 55.803 -0.059 0.000 0.816 390 Q CB 2.997 31.699 28.738 -0.060 0.000 1.387 390 Q HN 0.406 nan 8.270 nan 0.000 0.413 391 I N 0.764 121.301 120.570 -0.055 0.000 2.769 391 I HA 0.457 4.627 4.170 -0.000 0.000 0.298 391 I C -1.732 174.317 176.117 -0.112 0.000 1.128 391 I CA -0.596 60.648 61.300 -0.092 0.000 1.031 391 I CB 1.903 39.849 38.000 -0.090 0.000 1.235 391 I HN 0.430 nan 8.210 nan 0.000 0.423 392 K N 4.545 124.824 120.400 -0.201 0.000 2.621 392 K HA 0.322 4.641 4.320 -0.000 0.000 0.233 392 K C -0.857 175.360 176.600 -0.639 0.000 0.972 392 K CA -0.149 55.963 56.287 -0.293 0.000 0.988 392 K CB 1.339 33.709 32.500 -0.218 0.000 1.187 392 K HN 0.686 nan 8.250 nan 0.000 0.471 393 T N 1.632 115.831 114.554 -0.592 0.000 3.460 393 T HA 0.355 4.705 4.350 -0.000 0.000 0.304 393 T C -0.084 174.422 174.700 -0.323 0.000 0.991 393 T CA 0.415 62.116 62.100 -0.665 0.000 0.975 393 T CB 0.059 68.625 68.868 -0.503 0.000 1.196 393 T HN 0.913 nan 8.240 nan 0.000 0.490 394 G N 0.741 109.433 108.800 -0.180 0.000 2.479 394 G HA2 0.075 4.035 3.960 -0.000 0.000 0.686 394 G HA3 0.075 4.035 3.960 -0.000 0.000 0.686 394 G C -0.314 174.670 174.900 0.139 0.000 1.295 394 G CA -0.300 44.886 45.100 0.144 0.000 0.922 394 G HN 0.407 nan 8.290 nan 0.000 0.582 395 S N -1.515 114.211 115.700 0.043 0.000 2.633 395 S HA 0.444 4.913 4.470 -0.000 0.000 0.257 395 S C 1.369 175.828 174.600 -0.235 0.000 1.265 395 S CA 0.530 58.659 58.200 -0.119 0.000 0.980 395 S CB 0.662 63.743 63.200 -0.199 0.000 1.017 395 S HN 1.053 nan 8.310 nan 0.000 0.577 396 M N 2.666 121.870 119.600 -0.659 0.000 2.866 396 M HA 0.284 4.764 4.480 -0.000 0.000 0.231 396 M C -0.289 175.519 176.300 -0.821 0.000 1.302 396 M CA -0.032 54.847 55.300 -0.702 0.000 1.083 396 M CB -1.183 31.041 32.600 -0.626 0.000 1.499 396 M HN 0.535 nan 8.290 nan 0.000 0.451 397 S N -0.644 114.688 115.700 -0.612 0.000 2.607 397 S HA 0.867 5.337 4.470 -0.000 0.000 0.273 397 S C -0.970 173.555 174.600 -0.125 0.000 1.148 397 S CA -1.057 56.959 58.200 -0.306 0.000 0.833 397 S CB 1.627 64.699 63.200 -0.213 0.000 1.130 397 S HN 0.475 nan 8.310 nan 0.000 0.470 398 R N 0.303 120.779 120.500 -0.040 0.000 1.234 398 R HA -0.085 4.254 4.340 -0.000 0.000 0.419 398 R C 0.268 176.564 176.300 -0.006 0.000 1.334 398 R CA 0.506 56.599 56.100 -0.012 0.000 1.106 398 R CB -1.778 28.512 30.300 -0.016 0.000 3.296 398 R HN 0.785 nan 8.270 nan 0.000 0.499 399 S N 1.371 117.074 115.700 0.005 0.000 2.474 399 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 399 S C 1.351 175.949 174.600 -0.004 0.000 0.997 399 S CA 1.314 59.517 58.200 0.006 0.000 0.949 399 S CB -0.118 63.090 63.200 0.013 0.000 0.766 399 S HN 0.759 nan 8.310 nan 0.000 0.517 400 D N 1.346 121.741 120.400 -0.008 0.000 2.263 400 D HA -0.148 4.492 4.640 -0.000 0.000 0.208 400 D C 1.650 177.936 176.300 -0.023 0.000 0.971 400 D CA 0.741 54.733 54.000 -0.014 0.000 0.867 400 D CB -0.041 40.748 40.800 -0.018 0.000 0.929 400 D HN 0.299 nan 8.370 nan 0.000 0.492 401 R N 0.480 120.966 120.500 -0.023 0.000 2.103 401 R HA 0.150 4.490 4.340 -0.000 0.000 0.212 401 R C 2.622 178.865 176.300 -0.095 0.000 1.107 401 R CA 0.174 56.243 56.100 -0.053 0.000 1.025 401 R CB -1.016 29.290 30.300 0.011 0.000 0.929 401 R HN 0.137 nan 8.270 nan 0.000 0.456 402 V N 2.131 122.055 119.914 0.017 0.000 2.809 402 V HA -0.073 4.047 4.120 -0.000 0.000 0.256 402 V C 2.436 178.556 176.094 0.043 0.000 1.080 402 V CA 1.457 63.826 62.300 0.114 0.000 1.102 402 V CB -0.765 31.109 31.823 0.084 0.000 0.705 402 V HN 0.262 nan 8.190 nan 0.000 0.475 403 A N 0.264 123.079 122.820 -0.009 0.000 1.940 403 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 403 A C 2.230 179.785 177.584 -0.049 0.000 1.176 403 A CA 2.044 54.072 52.037 -0.015 0.000 0.631 403 A CB -0.380 18.613 19.000 -0.011 0.000 0.814 403 A HN 0.478 nan 8.150 nan 0.000 0.446 404 K N -0.983 119.332 120.400 -0.142 0.000 2.057 404 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 404 K C 1.650 178.131 176.600 -0.198 0.000 1.050 404 K CA 1.493 57.651 56.287 -0.215 0.000 0.935 404 K CB -0.600 31.690 32.500 -0.350 0.000 0.715 404 K HN 0.586 nan 8.250 nan 0.000 0.439 405 Y N 1.438 121.714 120.300 -0.040 0.000 2.165 405 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 405 Y C 1.906 177.782 175.900 -0.039 0.000 1.155 405 Y CA 1.092 59.164 58.100 -0.047 0.000 1.164 405 Y CB -0.691 37.732 38.460 -0.061 0.000 0.978 405 Y HN 0.123 nan 8.280 nan 0.000 0.513 406 N N -0.053 118.713 118.700 0.110 0.000 2.120 406 N HA -0.186 4.553 4.740 -0.000 0.000 0.188 406 N C 1.885 177.412 175.510 0.029 0.000 1.024 406 N CA 1.377 54.461 53.050 0.057 0.000 0.852 406 N CB -0.503 38.009 38.487 0.042 0.000 1.003 406 N HN 0.360 nan 8.380 nan 0.000 0.424 407 Q N 0.793 120.601 119.800 0.014 0.000 2.119 407 Q HA 0.077 4.417 4.340 -0.000 0.000 0.201 407 Q C 1.993 177.986 176.000 -0.011 0.000 0.972 407 Q CA 0.984 56.790 55.803 0.005 0.000 0.847 407 Q CB -0.275 28.465 28.738 0.003 0.000 0.903 407 Q HN 0.369 nan 8.270 nan 0.000 0.433 408 L N -0.405 120.814 121.223 -0.006 0.000 2.046 408 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 408 L C 2.294 179.149 176.870 -0.026 0.000 1.077 408 L CA 1.054 55.885 54.840 -0.015 0.000 0.747 408 L CB -0.480 41.603 42.059 0.039 0.000 0.896 408 L HN 0.288 nan 8.230 nan 0.000 0.432 409 I N -0.391 120.178 120.570 -0.001 0.000 2.127 409 I HA -0.342 3.828 4.170 -0.000 0.000 0.241 409 I C 2.808 178.908 176.117 -0.029 0.000 1.075 409 I CA 1.473 62.764 61.300 -0.015 0.000 1.334 409 I CB -0.317 37.683 38.000 -0.001 0.000 1.040 409 I HN 0.205 nan 8.210 nan 0.000 0.405 410 R N 0.470 120.958 120.500 -0.019 0.000 2.081 410 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 410 R C 2.314 178.585 176.300 -0.049 0.000 1.131 410 R CA 1.431 57.522 56.100 -0.016 0.000 0.960 410 R CB -0.379 29.927 30.300 0.009 0.000 0.856 410 R HN 0.382 nan 8.270 nan 0.000 0.436 411 I N 0.461 120.967 120.570 -0.107 0.000 2.252 411 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 411 I C 2.585 178.544 176.117 -0.262 0.000 1.102 411 I CA 1.237 62.370 61.300 -0.280 0.000 1.385 411 I CB -0.295 37.428 38.000 -0.463 0.000 1.064 411 I HN 0.266 nan 8.210 nan 0.000 0.414 412 E N 1.135 121.236 120.200 -0.164 0.000 2.110 412 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 412 E C 2.102 178.654 176.600 -0.080 0.000 0.988 412 E CA 1.264 57.596 56.400 -0.113 0.000 0.804 412 E CB 0.019 29.678 29.700 -0.069 0.000 0.745 412 E HN 0.413 nan 8.360 nan 0.000 0.458 413 E N -0.174 119.989 120.200 -0.062 0.000 2.058 413 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 413 E C 1.910 178.491 176.600 -0.031 0.000 0.997 413 E CA 1.165 57.543 56.400 -0.036 0.000 0.801 413 E CB -0.140 29.546 29.700 -0.023 0.000 0.746 413 E HN 0.349 nan 8.360 nan 0.000 0.450 414 A N 0.576 123.372 122.820 -0.039 0.000 1.898 414 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 414 A C 2.126 179.695 177.584 -0.026 0.000 1.181 414 A CA 1.024 53.055 52.037 -0.010 0.000 0.620 414 A CB -0.389 18.637 19.000 0.042 0.000 0.819 414 A HN 0.287 nan 8.150 nan 0.000 0.442 415 L N -1.701 119.468 121.223 -0.091 0.000 2.307 415 L HA 0.178 4.518 4.340 -0.000 0.000 0.211 415 L C 2.067 178.920 176.870 -0.029 0.000 1.099 415 L CA 0.379 55.165 54.840 -0.089 0.000 0.816 415 L CB -0.836 41.091 42.059 -0.220 0.000 0.952 415 L HN 0.613 nan 8.230 nan 0.000 0.455 416 G N 0.967 109.750 108.800 -0.030 0.000 2.685 416 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.329 416 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.329 416 G C 0.880 175.787 174.900 0.012 0.000 1.271 416 G CA 0.695 45.791 45.100 -0.007 0.000 1.003 416 G HN 0.336 nan 8.290 nan 0.000 0.549 417 E N 1.267 121.482 120.200 0.025 0.000 2.338 417 E HA -0.072 4.278 4.350 -0.000 0.000 0.197 417 E C 2.456 179.089 176.600 0.056 0.000 1.007 417 E CA 1.250 57.672 56.400 0.037 0.000 0.849 417 E CB -0.190 29.529 29.700 0.032 0.000 0.774 417 E HN 0.732 nan 8.360 nan 0.000 0.506 418 K N 0.602 121.045 120.400 0.071 0.000 2.360 418 K HA -0.009 4.311 4.320 -0.000 0.000 0.201 418 K C 0.929 177.631 176.600 0.170 0.000 1.046 418 K CA 0.905 57.270 56.287 0.131 0.000 0.945 418 K CB 0.170 32.776 32.500 0.177 0.000 0.750 418 K HN -0.066 nan 8.250 nan 0.000 0.464 419 A N 2.928 125.804 122.820 0.095 0.000 2.802 419 A HA 0.279 4.599 4.320 -0.000 0.000 0.344 419 A C -2.570 175.057 177.584 0.071 0.000 1.215 419 A CA -1.667 50.424 52.037 0.090 0.000 0.821 419 A CB 0.214 19.212 19.000 -0.002 0.000 1.099 419 A HN -0.079 nan 8.150 nan 0.000 0.479 420 P HA -0.036 nan 4.420 nan 0.000 0.268 420 P C -0.934 176.423 177.300 0.095 0.000 1.205 420 P CA 0.351 63.495 63.100 0.072 0.000 0.771 420 P CB 0.435 32.159 31.700 0.041 0.000 0.858 421 Y N 3.281 123.576 120.300 -0.007 0.000 2.404 421 Y HA 0.186 4.736 4.550 -0.000 0.000 0.344 421 Y C 1.201 177.094 175.900 -0.011 0.000 0.970 421 Y CA -0.054 58.039 58.100 -0.012 0.000 1.180 421 Y CB 0.138 38.587 38.460 -0.018 0.000 1.138 421 Y HN 0.240 nan 8.280 nan 0.000 0.510 422 N N 4.070 122.554 118.700 -0.359 0.000 2.412 422 N HA 0.123 4.862 4.740 -0.000 0.000 0.184 422 N C 1.124 176.479 175.510 -0.258 0.000 1.101 422 N CA 0.860 53.775 53.050 -0.225 0.000 0.881 422 N CB 0.222 38.613 38.487 -0.159 0.000 0.969 422 N HN 1.010 nan 8.380 nan 0.000 0.459 423 G N 2.382 110.871 108.800 -0.518 0.000 2.564 423 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.273 423 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.273 423 G C 0.888 175.682 174.900 -0.178 0.000 1.242 423 G CA 0.715 45.656 45.100 -0.265 0.000 0.951 423 G HN 0.482 nan 8.290 nan 0.000 0.564 424 R N 0.443 120.895 120.500 -0.079 0.000 2.159 424 R HA 0.034 4.374 4.340 -0.000 0.000 0.237 424 R C 2.239 178.496 176.300 -0.071 0.000 1.131 424 R CA 1.935 57.997 56.100 -0.063 0.000 0.982 424 R CB -0.420 29.861 30.300 -0.031 0.000 0.868 424 R HN 0.537 nan 8.270 nan 0.000 0.453 425 K N 0.655 121.011 120.400 -0.073 0.000 2.218 425 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 425 K C 1.862 178.415 176.600 -0.077 0.000 1.046 425 K CA 1.681 57.928 56.287 -0.067 0.000 0.933 425 K CB -0.001 32.463 32.500 -0.061 0.000 0.728 425 K HN 0.311 nan 8.250 nan 0.000 0.454 426 E N 0.516 120.652 120.200 -0.106 0.000 2.153 426 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 426 E C 0.548 177.100 176.600 -0.080 0.000 0.988 426 E CA 0.722 57.060 56.400 -0.102 0.000 0.811 426 E CB -0.116 29.501 29.700 -0.140 0.000 0.746 426 E HN 0.339 nan 8.360 nan 0.000 0.466 427 I N 2.232 122.756 120.570 -0.076 0.000 2.471 427 I HA -0.011 4.159 4.170 -0.000 0.000 0.286 427 I C 0.600 176.679 176.117 -0.062 0.000 1.079 427 I CA -0.420 60.840 61.300 -0.066 0.000 1.398 427 I CB 0.525 38.490 38.000 -0.059 0.000 1.403 427 I HN -0.276 nan 8.210 nan 0.000 0.530 428 K N 4.958 125.318 120.400 -0.067 0.000 2.484 428 K HA 0.217 4.537 4.320 -0.000 0.000 0.280 428 K C 0.923 177.481 176.600 -0.070 0.000 1.013 428 K CA 1.223 57.467 56.287 -0.072 0.000 1.029 428 K CB 0.080 32.520 32.500 -0.099 0.000 0.902 428 K HN 0.816 nan 8.250 nan 0.000 0.481 429 G N 1.817 110.581 108.800 -0.061 0.000 2.175 429 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 429 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 429 G C -0.076 174.797 174.900 -0.045 0.000 0.982 429 G CA 0.404 45.471 45.100 -0.055 0.000 0.641 429 G HN 0.632 nan 8.290 nan 0.000 0.527 430 Q N 0.000 119.774 119.800 -0.044 0.000 2.315 430 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 430 Q CA 0.000 55.780 55.803 -0.039 0.000 1.022 430 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 430 Q HN 0.000 nan 8.270 nan 0.000 0.481