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 2yxu_1_B DATA FIRST_RESID 3 DATA SEQUENCE EECRVLSIQS HVIRGYVGNR AATFPLQVLG FEIDAVNSVQ FSNHTGYAHW DATA SEQUENCE KGQVLNSDEL QELYEGLRLN NMNKYDYVLT GYTRDKSFLA MVVDIVQELK DATA SEQUENCE QQNPRLVYVC DPVLGDKWDG EGSMYVPEDL LPVYKEKVVP LADIITPNQF DATA SEQUENCE EAELLSGRKI HSQEEALRVM DMLHSMGPDT VVITSSDLPS PQGSNYLIVL DATA SEQUENCE GSQRRRNPAG SVVMERIRMD IRKVDAVFVG TGDLFAAMLL AWTHKHPNNL DATA SEQUENCE KVACEKTVST LHHVLQRTIQ CAKAQAXXXV RPSPMQLELR MVQSKRDIED DATA SEQUENCE PEIVVQATVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.574 176.600 -0.043 0.000 1.382 3 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 3 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 4 E N 2.171 122.350 120.200 -0.036 0.000 2.314 4 E HA 0.624 4.976 4.350 0.004 0.000 0.272 4 E C -1.136 175.449 176.600 -0.025 0.000 0.884 4 E CA -1.081 55.289 56.400 -0.050 0.000 0.753 4 E CB 1.823 31.498 29.700 -0.041 0.000 1.213 4 E HN 0.410 nan 8.360 nan 0.000 0.432 5 C N 3.749 123.017 119.300 -0.053 0.000 2.293 5 C HA 0.487 4.950 4.460 0.004 0.000 0.323 5 C C -0.318 174.752 174.990 0.132 0.000 1.240 5 C CA -0.435 58.605 59.018 0.037 0.000 1.497 5 C CB -0.429 27.231 27.740 -0.133 0.000 2.171 5 C HN 0.712 nan 8.230 nan 0.000 0.465 6 R N 4.500 125.104 120.500 0.174 0.000 2.265 6 R HA 0.646 4.989 4.340 0.004 0.000 0.319 6 R C -0.882 175.661 176.300 0.405 0.000 1.006 6 R CA -0.369 55.856 56.100 0.209 0.000 0.880 6 R CB 1.577 31.881 30.300 0.007 0.000 1.077 6 R HN 0.602 nan 8.270 nan 0.000 0.454 7 V N 4.571 124.715 119.914 0.383 0.000 2.555 7 V HA 0.324 4.446 4.120 0.004 0.000 0.302 7 V C -0.696 175.541 176.094 0.237 0.000 1.038 7 V CA -0.963 61.529 62.300 0.319 0.000 0.887 7 V CB 1.880 33.759 31.823 0.093 0.000 0.991 7 V HN 0.481 nan 8.190 nan 0.000 0.434 8 L N 3.987 125.201 121.223 -0.015 0.000 2.276 8 L HA 0.628 4.971 4.340 0.004 0.000 0.286 8 L C 0.079 176.886 176.870 -0.104 0.000 1.024 8 L CA 0.460 55.114 54.840 -0.311 0.000 0.826 8 L CB 1.470 43.040 42.059 -0.815 0.000 1.211 8 L HN 0.689 nan 8.230 nan 0.000 0.422 9 S N 6.219 121.897 115.700 -0.037 0.000 2.498 9 S HA 0.609 5.081 4.470 0.004 0.000 0.324 9 S C -0.408 174.207 174.600 0.026 0.000 1.071 9 S CA -0.577 57.630 58.200 0.013 0.000 1.113 9 S CB 0.190 63.407 63.200 0.028 0.000 0.976 9 S HN 0.522 nan 8.310 nan 0.000 0.462 10 I N 5.597 126.196 120.570 0.048 0.000 2.307 10 I HA 0.402 4.574 4.170 0.004 0.000 0.287 10 I C 0.253 176.445 176.117 0.125 0.000 1.054 10 I CA -0.122 61.233 61.300 0.091 0.000 1.218 10 I CB 0.604 38.661 38.000 0.095 0.000 1.398 10 I HN 0.614 nan 8.210 nan 0.000 0.475 11 Q N 3.146 123.009 119.800 0.106 0.000 2.737 11 Q HA 0.411 4.754 4.340 0.004 0.000 0.307 11 Q C -0.857 175.180 176.000 0.063 0.000 0.905 11 Q CA -1.016 54.845 55.803 0.096 0.000 0.753 11 Q CB 2.084 30.883 28.738 0.101 0.000 1.463 11 Q HN 0.623 nan 8.270 nan 0.000 0.455 12 S N -0.315 115.410 115.700 0.042 0.000 2.601 12 S HA 0.413 4.886 4.470 0.004 0.000 0.271 12 S C -0.694 173.928 174.600 0.036 0.000 1.305 12 S CA -0.435 57.751 58.200 -0.024 0.000 1.022 12 S CB 0.855 63.978 63.200 -0.128 0.000 0.940 12 S HN 0.607 nan 8.310 nan 0.000 0.525 13 H N -0.226 118.786 119.070 -0.098 0.000 2.569 13 H HA 0.706 5.264 4.556 0.004 0.000 0.357 13 H C -0.656 174.635 175.328 -0.061 0.000 1.153 13 H CA -0.593 55.422 56.048 -0.054 0.000 1.193 13 H CB 1.538 31.285 29.762 -0.024 0.000 1.602 13 H HN 0.740 nan 8.280 nan 0.000 0.523 14 V N 2.895 122.390 119.914 -0.697 0.000 3.040 14 V HA 0.350 4.472 4.120 0.004 0.000 0.312 14 V C 0.307 176.008 176.094 -0.656 0.000 1.115 14 V CA -0.901 61.131 62.300 -0.445 0.000 0.998 14 V CB 1.574 33.272 31.823 -0.210 0.000 1.042 14 V HN 0.701 nan 8.190 nan 0.000 0.433 15 I N 0.228 120.611 120.570 -0.311 0.000 2.162 15 I HA 0.143 4.316 4.170 0.004 0.000 0.238 15 I C 1.390 177.368 176.117 -0.232 0.000 1.076 15 I CA 1.271 62.444 61.300 -0.213 0.000 1.353 15 I CB -0.633 37.311 38.000 -0.094 0.000 1.063 15 I HN 0.842 nan 8.210 nan 0.000 0.408 16 R N 1.321 121.690 120.500 -0.218 0.000 2.312 16 R HA 0.524 4.866 4.340 0.004 0.000 0.311 16 R C -0.172 175.978 176.300 -0.249 0.000 1.004 16 R CA 0.495 56.463 56.100 -0.220 0.000 0.902 16 R CB 0.622 30.806 30.300 -0.193 0.000 1.073 16 R HN 0.540 nan 8.270 nan 0.000 0.457 17 G N 2.474 111.072 108.800 -0.336 0.000 2.631 17 G HA2 -0.171 3.791 3.960 0.004 0.000 0.504 17 G HA3 -0.171 3.791 3.960 0.004 0.000 0.504 17 G C -1.694 172.817 174.900 -0.649 0.000 1.306 17 G CA -0.404 44.515 45.100 -0.302 0.000 0.897 17 G HN 0.457 nan 8.290 nan 0.000 0.520 18 Y N -0.048 120.320 120.300 0.113 0.000 2.526 18 Y HA 0.582 5.135 4.550 0.004 0.000 0.328 18 Y C 0.693 176.652 175.900 0.098 0.000 0.995 18 Y CA -0.240 57.915 58.100 0.092 0.000 1.304 18 Y CB 1.545 40.056 38.460 0.084 0.000 1.096 18 Y HN 1.170 nan 8.280 nan 0.000 0.499 19 V N -0.684 119.314 119.914 0.139 0.000 3.159 19 V HA 1.037 5.159 4.120 0.004 0.000 0.308 19 V C 0.451 176.584 176.094 0.067 0.000 1.190 19 V CA -0.441 61.914 62.300 0.091 0.000 1.037 19 V CB 1.365 33.211 31.823 0.038 0.000 1.060 19 V HN 1.002 nan 8.190 nan 0.000 0.437 20 G N 1.868 110.703 108.800 0.058 0.000 2.614 20 G HA2 -0.393 3.569 3.960 0.004 0.000 0.303 20 G HA3 -0.393 3.569 3.960 0.004 0.000 0.303 20 G C 0.703 175.663 174.900 0.100 0.000 1.270 20 G CA 1.246 46.389 45.100 0.072 0.000 0.988 20 G HN 1.305 nan 8.290 nan 0.000 0.551 21 N N -0.051 118.714 118.700 0.108 0.000 2.272 21 N HA -0.104 4.638 4.740 0.004 0.000 0.185 21 N C 2.407 178.017 175.510 0.166 0.000 1.014 21 N CA 0.892 54.018 53.050 0.127 0.000 0.870 21 N CB -0.098 38.467 38.487 0.130 0.000 0.975 21 N HN 0.308 nan 8.380 nan 0.000 0.433 22 R N 0.344 120.946 120.500 0.170 0.000 2.115 22 R HA 0.030 4.373 4.340 0.004 0.000 0.226 22 R C 1.792 178.265 176.300 0.288 0.000 1.100 22 R CA 0.789 57.000 56.100 0.185 0.000 0.980 22 R CB -0.399 29.909 30.300 0.012 0.000 0.875 22 R HN 0.230 nan 8.270 nan 0.000 0.445 23 A N 0.022 122.982 122.820 0.233 0.000 2.030 23 A HA 0.190 4.512 4.320 0.004 0.000 0.215 23 A C 2.082 179.764 177.584 0.164 0.000 1.164 23 A CA 1.058 53.234 52.037 0.231 0.000 0.697 23 A CB -0.045 19.063 19.000 0.179 0.000 0.827 23 A HN 0.273 nan 8.150 nan 0.000 0.457 24 A N -1.014 121.883 122.820 0.129 0.000 1.984 24 A HA 0.113 4.435 4.320 0.004 0.000 0.214 24 A C 2.186 179.805 177.584 0.058 0.000 1.173 24 A CA 1.790 53.868 52.037 0.068 0.000 0.673 24 A CB -0.717 18.311 19.000 0.048 0.000 0.830 24 A HN 0.357 nan 8.150 nan 0.000 0.453 25 T N -0.489 114.137 114.554 0.120 0.000 2.698 25 T HA -0.072 4.281 4.350 0.004 0.000 0.260 25 T C 1.665 176.462 174.700 0.161 0.000 1.044 25 T CA 1.462 63.636 62.100 0.123 0.000 1.149 25 T CB -0.481 68.476 68.868 0.148 0.000 0.864 25 T HN 0.401 nan 8.240 nan 0.000 0.419 26 F N 3.428 123.423 119.950 0.075 0.000 2.091 26 F HA -0.055 4.476 4.527 0.005 0.000 0.299 26 F C -1.101 174.716 175.800 0.029 0.000 1.103 26 F CA 0.855 58.893 58.000 0.063 0.000 1.228 26 F CB -1.393 37.658 39.000 0.086 0.000 0.984 26 F HN 0.156 nan 8.300 nan 0.000 0.477 27 P HA -0.183 nan 4.420 nan 0.000 0.215 27 P C 2.093 179.264 177.300 -0.215 0.000 1.157 27 P CA 1.872 64.856 63.100 -0.194 0.000 0.868 27 P CB -0.130 31.538 31.700 -0.054 0.000 0.788 28 L N -1.099 120.028 121.223 -0.159 0.000 2.141 28 L HA -0.169 4.173 4.340 0.004 0.000 0.209 28 L C 2.571 179.438 176.870 -0.004 0.000 1.094 28 L CA 1.382 56.126 54.840 -0.159 0.000 0.763 28 L CB -0.802 41.101 42.059 -0.259 0.000 0.908 28 L HN 0.029 nan 8.230 nan 0.000 0.437 29 Q N -0.700 119.063 119.800 -0.060 0.000 2.123 29 Q HA -0.140 4.203 4.340 0.004 0.000 0.199 29 Q C 2.334 178.259 176.000 -0.125 0.000 0.966 29 Q CA 1.130 56.907 55.803 -0.043 0.000 0.845 29 Q CB -0.013 28.723 28.738 -0.004 0.000 0.907 29 Q HN 0.341 nan 8.270 nan 0.000 0.439 30 V N 0.946 120.689 119.914 -0.284 0.000 2.626 30 V HA -0.186 3.936 4.120 0.004 0.000 0.252 30 V C 1.730 177.722 176.094 -0.170 0.000 1.067 30 V CA 1.313 63.431 62.300 -0.302 0.000 1.081 30 V CB -0.218 31.287 31.823 -0.530 0.000 0.686 30 V HN 0.343 nan 8.190 nan 0.000 0.468 31 L N -0.028 121.123 121.223 -0.120 0.000 2.628 31 L HA 0.389 4.732 4.340 0.004 0.000 0.229 31 L C 1.608 178.373 176.870 -0.175 0.000 1.137 31 L CA 0.772 55.551 54.840 -0.102 0.000 0.909 31 L CB -0.015 41.992 42.059 -0.087 0.000 1.137 31 L HN 0.477 nan 8.230 nan 0.000 0.470 32 G N -0.586 108.123 108.800 -0.151 0.000 2.176 32 G HA2 -0.270 3.693 3.960 0.004 0.000 0.232 32 G HA3 -0.270 3.693 3.960 0.004 0.000 0.232 32 G C 0.078 174.788 174.900 -0.317 0.000 0.986 32 G CA -0.587 44.365 45.100 -0.247 0.000 0.643 32 G HN 0.146 nan 8.290 nan 0.000 0.522 33 F N 1.472 121.324 119.950 -0.164 0.000 2.399 33 F HA 0.488 5.017 4.527 0.002 0.000 0.342 33 F C 0.952 176.702 175.800 -0.083 0.000 1.106 33 F CA -0.512 57.395 58.000 -0.156 0.000 1.196 33 F CB 0.902 39.771 39.000 -0.219 0.000 1.163 33 F HN -0.122 nan 8.300 nan 0.000 0.547 34 E N 4.204 124.469 120.200 0.109 0.000 1.932 34 E HA 0.143 4.495 4.350 0.004 0.000 0.259 34 E C -0.375 176.312 176.600 0.145 0.000 1.099 34 E CA -0.181 56.273 56.400 0.089 0.000 0.970 34 E CB 0.769 30.502 29.700 0.055 0.000 1.143 34 E HN 0.516 nan 8.360 nan 0.000 0.441 35 I N 1.797 122.445 120.570 0.129 0.000 2.365 35 I HA 0.115 4.288 4.170 0.004 0.000 0.291 35 I C -0.653 175.536 176.117 0.120 0.000 1.004 35 I CA -0.434 60.938 61.300 0.120 0.000 1.311 35 I CB 0.712 38.747 38.000 0.059 0.000 1.401 35 I HN 0.004 nan 8.210 nan 0.000 0.491 36 D N 7.843 128.331 120.400 0.147 0.000 2.349 36 D HA 0.419 5.062 4.640 0.004 0.000 0.232 36 D C -0.459 175.879 176.300 0.062 0.000 1.071 36 D CA -0.076 54.001 54.000 0.128 0.000 0.832 36 D CB 1.976 42.912 40.800 0.226 0.000 1.086 36 D HN 0.606 nan 8.370 nan 0.000 0.504 37 A N 2.507 125.356 122.820 0.048 0.000 2.269 37 A HA 0.448 4.770 4.320 0.004 0.000 0.302 37 A C -0.083 177.515 177.584 0.022 0.000 1.266 37 A CA -0.560 51.496 52.037 0.032 0.000 0.894 37 A CB 0.513 19.529 19.000 0.027 0.000 1.147 37 A HN 0.379 nan 8.150 nan 0.000 0.537 38 V N 4.710 124.640 119.914 0.027 0.000 2.364 38 V HA 0.156 4.278 4.120 0.004 0.000 0.272 38 V C -0.321 175.813 176.094 0.066 0.000 1.036 38 V CA -0.794 61.532 62.300 0.043 0.000 0.880 38 V CB 1.075 32.925 31.823 0.044 0.000 0.991 38 V HN 0.839 nan 8.190 nan 0.000 0.460 39 N N 3.467 122.199 118.700 0.054 0.000 2.469 39 N HA 0.093 4.835 4.740 0.004 0.000 0.239 39 N C 1.323 176.873 175.510 0.066 0.000 1.053 39 N CA 0.068 53.151 53.050 0.056 0.000 0.937 39 N CB 1.677 40.178 38.487 0.023 0.000 1.163 39 N HN 0.780 nan 8.380 nan 0.000 0.509 40 S N 0.748 116.473 115.700 0.043 0.000 2.419 40 S HA -0.058 4.415 4.470 0.004 0.000 0.233 40 S C 0.989 175.476 174.600 -0.189 0.000 1.016 40 S CA 0.612 58.755 58.200 -0.094 0.000 0.974 40 S CB -0.188 62.844 63.200 -0.280 0.000 0.786 40 S HN 0.436 nan 8.310 nan 0.000 0.492 41 V N -1.627 118.196 119.914 -0.152 0.000 3.216 41 V HA 0.702 4.825 4.120 0.004 0.000 0.302 41 V C -1.863 174.161 176.094 -0.118 0.000 1.286 41 V CA -1.051 61.119 62.300 -0.217 0.000 1.048 41 V CB 1.983 33.454 31.823 -0.586 0.000 1.081 41 V HN 0.269 nan 8.190 nan 0.000 0.442 42 Q N 2.085 121.877 119.800 -0.013 0.000 2.337 42 Q HA 0.642 4.984 4.340 0.004 0.000 0.260 42 Q C -2.332 173.890 176.000 0.371 0.000 0.982 42 Q CA -0.458 55.434 55.803 0.148 0.000 0.734 42 Q CB 1.515 30.375 28.738 0.204 0.000 1.272 42 Q HN 0.750 nan 8.270 nan 0.000 0.461 43 F N 0.229 120.190 119.950 0.018 0.000 2.598 43 F HA 0.357 4.886 4.527 0.004 0.000 0.327 43 F C 1.495 177.276 175.800 -0.032 0.000 1.057 43 F CA -1.039 56.979 58.000 0.029 0.000 0.957 43 F CB 1.871 40.891 39.000 0.034 0.000 1.278 43 F HN 0.695 nan 8.300 nan 0.000 0.484 44 S N 0.421 116.222 115.700 0.168 0.000 2.402 44 S HA -0.026 4.446 4.470 0.004 0.000 0.229 44 S C 0.044 174.596 174.600 -0.080 0.000 1.021 44 S CA 1.132 59.338 58.200 0.010 0.000 0.974 44 S CB -0.708 62.473 63.200 -0.032 0.000 0.800 44 S HN 0.794 nan 8.310 nan 0.000 0.484 45 N N -0.577 118.103 118.700 -0.033 0.000 3.261 45 N HA 0.347 5.090 4.740 0.004 0.000 0.248 45 N C -1.122 174.397 175.510 0.016 0.000 1.498 45 N CA -0.909 52.039 53.050 -0.169 0.000 0.884 45 N CB 0.134 38.271 38.487 -0.584 0.000 1.428 45 N HN 0.349 nan 8.380 nan 0.000 0.517 46 H N -2.504 116.648 119.070 0.137 0.000 2.607 46 H HA 0.350 4.908 4.556 0.004 0.000 0.367 46 H C 0.856 176.211 175.328 0.046 0.000 1.181 46 H CA 0.116 56.204 56.048 0.068 0.000 1.402 46 H CB 0.353 30.132 29.762 0.028 0.000 1.474 46 H HN 0.744 nan 8.280 nan 0.000 0.596 47 T N -1.479 113.033 114.554 -0.071 0.000 3.308 47 T HA 0.080 4.432 4.350 0.004 0.000 0.255 47 T C 1.559 176.261 174.700 0.004 0.000 1.162 47 T CA 0.207 62.029 62.100 -0.464 0.000 1.031 47 T CB -0.837 67.453 68.868 -0.963 0.000 0.973 47 T HN 0.790 nan 8.240 nan 0.000 0.544 48 G N -0.628 108.392 108.800 0.365 0.000 3.042 48 G HA2 0.265 4.227 3.960 0.004 0.000 0.212 48 G HA3 0.265 4.227 3.960 0.004 0.000 0.212 48 G C -0.177 174.813 174.900 0.149 0.000 1.166 48 G CA -0.476 44.736 45.100 0.187 0.000 0.767 48 G HN 0.522 nan 8.290 nan 0.000 0.546 49 Y N -0.671 119.702 120.300 0.122 0.000 2.316 49 Y HA 0.453 5.005 4.550 0.004 0.000 0.324 49 Y C 1.700 177.641 175.900 0.068 0.000 1.267 49 Y CA -0.170 57.962 58.100 0.053 0.000 1.311 49 Y CB 1.571 40.029 38.460 -0.004 0.000 1.267 49 Y HN 0.021 nan 8.280 nan 0.000 0.516 50 A N 1.008 123.902 122.820 0.123 0.000 1.948 50 A HA -0.129 4.193 4.320 0.004 0.000 0.220 50 A C 0.348 177.628 177.584 -0.508 0.000 1.177 50 A CA 1.552 53.463 52.037 -0.210 0.000 0.636 50 A CB -0.660 18.160 19.000 -0.300 0.000 0.815 50 A HN 0.736 nan 8.150 nan 0.000 0.449 51 H N -2.420 116.708 119.070 0.098 0.000 2.821 51 H HA 0.525 5.084 4.556 0.004 0.000 0.373 51 H C -0.968 174.371 175.328 0.017 0.000 1.165 51 H CA -0.432 55.563 56.048 -0.089 0.000 1.154 51 H CB 1.216 30.901 29.762 -0.127 0.000 1.765 51 H HN 0.643 nan 8.280 nan 0.000 0.549 52 W N 0.516 121.802 121.300 -0.024 0.000 3.818 52 W HA 0.458 5.120 4.660 0.005 0.000 0.283 52 W C -1.892 174.483 176.519 -0.240 0.000 1.265 52 W CA -0.858 56.405 57.345 -0.136 0.000 1.226 52 W CB 1.112 30.502 29.460 -0.116 0.000 1.281 52 W HN 0.311 nan 8.180 nan 0.000 0.539 53 K N 1.592 121.929 120.400 -0.105 0.000 2.482 53 K HA 0.860 5.182 4.320 0.004 0.000 0.257 53 K C -0.051 176.420 176.600 -0.214 0.000 0.969 53 K CA -0.666 55.481 56.287 -0.232 0.000 0.842 53 K CB 2.482 34.880 32.500 -0.170 0.000 1.359 53 K HN 0.945 nan 8.250 nan 0.000 0.441 54 G N 0.569 109.247 108.800 -0.204 0.000 2.324 54 G HA2 0.303 4.265 3.960 0.004 0.000 0.293 54 G HA3 0.303 4.265 3.960 0.004 0.000 0.293 54 G C -1.928 173.108 174.900 0.227 0.000 1.297 54 G CA -0.670 44.484 45.100 0.090 0.000 0.853 54 G HN 0.315 nan 8.290 nan 0.000 0.535 55 Q N -1.346 118.694 119.800 0.400 0.000 2.416 55 Q HA 0.769 5.111 4.340 0.004 0.000 0.279 55 Q C 0.049 176.252 176.000 0.338 0.000 1.101 55 Q CA -0.874 55.115 55.803 0.311 0.000 0.830 55 Q CB 2.517 31.361 28.738 0.176 0.000 1.402 55 Q HN 1.444 nan 8.270 nan 0.000 0.445 56 V N -1.364 118.683 119.914 0.222 0.000 2.919 56 V HA 0.724 4.846 4.120 0.004 0.000 0.316 56 V C -1.097 175.039 176.094 0.070 0.000 1.077 56 V CA -1.160 61.202 62.300 0.104 0.000 0.977 56 V CB 1.649 33.525 31.823 0.088 0.000 1.039 56 V HN 0.667 nan 8.190 nan 0.000 0.441 57 L N 4.006 125.241 121.223 0.019 0.000 2.289 57 L HA 0.616 4.959 4.340 0.004 0.000 0.285 57 L C -0.087 176.899 176.870 0.194 0.000 1.049 57 L CA 0.183 55.094 54.840 0.119 0.000 0.804 57 L CB 1.045 43.209 42.059 0.176 0.000 1.195 57 L HN 1.099 nan 8.230 nan 0.000 0.428 58 N N 1.087 119.921 118.700 0.223 0.000 2.477 58 N HA 0.328 5.071 4.740 0.004 0.000 0.284 58 N C 0.702 176.376 175.510 0.273 0.000 1.182 58 N CA -0.200 53.007 53.050 0.260 0.000 0.949 58 N CB 0.857 39.432 38.487 0.147 0.000 1.204 58 N HN 0.534 nan 8.380 nan 0.000 0.526 59 S N -0.504 115.329 115.700 0.221 0.000 2.392 59 S HA -0.272 4.200 4.470 0.004 0.000 0.232 59 S C 0.888 175.472 174.600 -0.026 0.000 1.041 59 S CA 1.456 59.657 58.200 0.001 0.000 1.026 59 S CB -0.597 62.592 63.200 -0.019 0.000 0.845 59 S HN 0.657 nan 8.310 nan 0.000 0.465 60 D N 1.722 122.139 120.400 0.028 0.000 2.084 60 D HA -0.091 4.552 4.640 0.004 0.000 0.194 60 D C 2.074 178.390 176.300 0.027 0.000 0.990 60 D CA 1.435 55.447 54.000 0.021 0.000 0.826 60 D CB -0.334 40.487 40.800 0.034 0.000 0.971 60 D HN 0.613 nan 8.370 nan 0.000 0.453 61 E N 0.403 120.636 120.200 0.055 0.000 2.110 61 E HA -0.148 4.205 4.350 0.004 0.000 0.193 61 E C 2.137 178.769 176.600 0.053 0.000 0.988 61 E CA 0.257 56.694 56.400 0.063 0.000 0.804 61 E CB -0.060 29.694 29.700 0.091 0.000 0.745 61 E HN 0.097 nan 8.360 nan 0.000 0.458 62 L N 1.208 122.448 121.223 0.028 0.000 2.093 62 L HA -0.202 4.140 4.340 0.004 0.000 0.208 62 L C 2.346 179.194 176.870 -0.037 0.000 1.085 62 L CA 1.807 56.620 54.840 -0.045 0.000 0.755 62 L CB -0.323 41.546 42.059 -0.317 0.000 0.904 62 L HN 0.054 nan 8.230 nan 0.000 0.435 63 Q N -0.788 118.990 119.800 -0.036 0.000 2.123 63 Q HA -0.216 4.126 4.340 0.004 0.000 0.199 63 Q C 2.138 178.182 176.000 0.074 0.000 0.966 63 Q CA 1.573 57.388 55.803 0.019 0.000 0.845 63 Q CB -0.126 28.608 28.738 -0.008 0.000 0.907 63 Q HN 0.680 nan 8.270 nan 0.000 0.439 64 E N 0.223 120.450 120.200 0.045 0.000 2.031 64 E HA -0.179 4.173 4.350 0.004 0.000 0.193 64 E C 2.135 178.759 176.600 0.041 0.000 0.994 64 E CA 1.112 57.535 56.400 0.038 0.000 0.800 64 E CB -0.083 29.636 29.700 0.031 0.000 0.752 64 E HN 0.409 nan 8.360 nan 0.000 0.447 65 L N 0.114 121.368 121.223 0.052 0.000 2.043 65 L HA -0.254 4.088 4.340 0.004 0.000 0.212 65 L C 2.590 179.500 176.870 0.066 0.000 1.075 65 L CA 1.473 56.346 54.840 0.054 0.000 0.752 65 L CB -0.567 41.529 42.059 0.062 0.000 0.891 65 L HN 0.266 nan 8.230 nan 0.000 0.432 66 Y N 0.885 121.168 120.300 -0.029 0.000 2.181 66 Y HA -0.293 4.259 4.550 0.003 0.000 0.288 66 Y C 2.574 178.468 175.900 -0.010 0.000 1.146 66 Y CA 1.926 60.009 58.100 -0.028 0.000 1.164 66 Y CB -0.137 38.287 38.460 -0.059 0.000 0.982 66 Y HN 0.174 nan 8.280 nan 0.000 0.515 67 E N -0.336 119.816 120.200 -0.081 0.000 2.077 67 E HA -0.109 4.244 4.350 0.004 0.000 0.193 67 E C 2.477 178.984 176.600 -0.155 0.000 0.989 67 E CA 1.567 57.885 56.400 -0.137 0.000 0.800 67 E CB -0.910 28.771 29.700 -0.033 0.000 0.746 67 E HN 0.523 nan 8.360 nan 0.000 0.452 68 G N 0.808 109.552 108.800 -0.093 0.000 2.491 68 G HA2 -0.277 3.685 3.960 0.004 0.000 0.218 68 G HA3 -0.277 3.685 3.960 0.004 0.000 0.218 68 G C 1.586 176.426 174.900 -0.099 0.000 1.180 68 G CA 1.115 46.174 45.100 -0.069 0.000 0.774 68 G HN 0.303 nan 8.290 nan 0.000 0.562 69 L N -0.119 121.026 121.223 -0.130 0.000 2.046 69 L HA -0.072 4.270 4.340 0.004 0.000 0.208 69 L C 2.968 179.725 176.870 -0.190 0.000 1.077 69 L CA 1.518 56.286 54.840 -0.120 0.000 0.747 69 L CB -0.404 41.612 42.059 -0.070 0.000 0.896 69 L HN 0.239 nan 8.230 nan 0.000 0.432 70 R N 0.764 121.044 120.500 -0.367 0.000 2.066 70 R HA -0.153 4.190 4.340 0.004 0.000 0.232 70 R C 2.351 178.551 176.300 -0.167 0.000 1.131 70 R CA 1.296 57.199 56.100 -0.328 0.000 0.955 70 R CB -0.281 29.722 30.300 -0.494 0.000 0.851 70 R HN 0.282 nan 8.270 nan 0.000 0.432 71 L N 1.104 122.242 121.223 -0.141 0.000 2.187 71 L HA -0.178 4.164 4.340 0.004 0.000 0.213 71 L C 1.420 178.252 176.870 -0.064 0.000 1.100 71 L CA 1.024 55.814 54.840 -0.083 0.000 0.765 71 L CB -0.330 41.689 42.059 -0.065 0.000 0.904 71 L HN 0.284 nan 8.230 nan 0.000 0.437 72 N N -0.132 118.526 118.700 -0.069 0.000 2.270 72 N HA -0.038 4.705 4.740 0.004 0.000 0.198 72 N C 0.053 175.533 175.510 -0.050 0.000 1.117 72 N CA 0.124 53.145 53.050 -0.049 0.000 0.845 72 N CB 0.033 38.496 38.487 -0.040 0.000 0.980 72 N HN 0.286 nan 8.380 nan 0.000 0.486 73 N N 0.555 119.218 118.700 -0.062 0.000 2.740 73 N HA -0.171 4.571 4.740 0.004 0.000 0.248 73 N C -0.278 175.199 175.510 -0.054 0.000 1.062 73 N CA 0.252 53.270 53.050 -0.053 0.000 0.704 73 N CB -0.688 37.775 38.487 -0.040 0.000 0.968 73 N HN 0.261 nan 8.380 nan 0.000 0.547 74 M N 0.184 119.750 119.600 -0.056 0.000 2.576 74 M HA 0.105 4.587 4.480 0.004 0.000 0.322 74 M C 0.332 176.624 176.300 -0.013 0.000 1.184 74 M CA -0.206 55.060 55.300 -0.056 0.000 0.967 74 M CB 0.185 32.768 32.600 -0.029 0.000 1.372 74 M HN 0.165 nan 8.290 nan 0.000 0.509 75 N N 1.763 120.476 118.700 0.021 0.000 3.209 75 N HA 0.165 4.908 4.740 0.004 0.000 0.309 75 N C -1.026 174.574 175.510 0.149 0.000 1.384 75 N CA -0.213 52.948 53.050 0.186 0.000 1.173 75 N CB 0.046 38.596 38.487 0.105 0.000 1.460 75 N HN 0.227 nan 8.380 nan 0.000 0.534 76 K N 1.538 121.916 120.400 -0.037 0.000 2.656 76 K HA 0.279 4.601 4.320 0.004 0.000 0.241 76 K C -1.470 174.957 176.600 -0.290 0.000 0.967 76 K CA -0.438 55.808 56.287 -0.068 0.000 0.946 76 K CB 1.069 33.515 32.500 -0.090 0.000 1.164 76 K HN 0.121 nan 8.250 nan 0.000 0.459 77 Y N 0.282 120.614 120.300 0.053 0.000 2.562 77 Y HA 0.203 4.755 4.550 0.003 0.000 0.343 77 Y C 0.938 176.876 175.900 0.064 0.000 1.025 77 Y CA -0.684 57.459 58.100 0.072 0.000 1.082 77 Y CB 1.628 40.137 38.460 0.082 0.000 1.264 77 Y HN 0.496 nan 8.280 nan 0.000 0.478 78 D N 0.292 120.836 120.400 0.241 0.000 2.277 78 D HA -0.004 4.638 4.640 0.004 0.000 0.209 78 D C -0.654 175.647 176.300 0.001 0.000 0.970 78 D CA 1.395 55.482 54.000 0.144 0.000 0.874 78 D CB 0.445 41.396 40.800 0.252 0.000 0.982 78 D HN 0.328 nan 8.370 nan 0.000 0.504 79 Y N -0.609 119.808 120.300 0.196 0.000 2.581 79 Y HA 0.458 5.009 4.550 0.002 0.000 0.345 79 Y C -0.230 175.746 175.900 0.126 0.000 1.036 79 Y CA -1.021 57.171 58.100 0.154 0.000 1.042 79 Y CB 2.035 40.555 38.460 0.100 0.000 1.289 79 Y HN -0.424 nan 8.280 nan 0.000 0.471 80 V N 2.844 122.923 119.914 0.275 0.000 2.735 80 V HA 0.599 4.721 4.120 0.004 0.000 0.310 80 V C -1.478 174.783 176.094 0.278 0.000 1.061 80 V CA -0.766 61.615 62.300 0.134 0.000 0.913 80 V CB 2.346 34.135 31.823 -0.057 0.000 1.005 80 V HN 0.542 nan 8.190 nan 0.000 0.428 81 L N 4.528 125.862 121.223 0.184 0.000 2.439 81 L HA 0.857 5.200 4.340 0.004 0.000 0.270 81 L C -0.197 176.792 176.870 0.199 0.000 0.972 81 L CA 0.285 55.250 54.840 0.207 0.000 0.836 81 L CB 2.180 44.297 42.059 0.097 0.000 1.255 81 L HN 0.895 nan 8.230 nan 0.000 0.404 82 T N 1.129 115.851 114.554 0.279 0.000 2.916 82 T HA 0.988 5.341 4.350 0.004 0.000 0.292 82 T C -0.131 174.687 174.700 0.197 0.000 1.055 82 T CA -0.074 62.170 62.100 0.240 0.000 1.009 82 T CB 1.941 70.993 68.868 0.306 0.000 1.118 82 T HN 0.837 nan 8.240 nan 0.000 0.497 83 G N 0.026 108.936 108.800 0.184 0.000 3.100 83 G HA2 0.421 4.383 3.960 0.004 0.000 0.174 83 G HA3 0.421 4.383 3.960 0.004 0.000 0.174 83 G C -1.186 173.834 174.900 0.200 0.000 1.136 83 G CA -0.919 44.288 45.100 0.177 0.000 0.881 83 G HN 0.883 nan 8.290 nan 0.000 0.616 84 Y N 2.222 122.579 120.300 0.095 0.000 2.804 84 Y HA 0.370 4.922 4.550 0.003 0.000 0.338 84 Y C -0.309 175.629 175.900 0.064 0.000 1.252 84 Y CA 0.680 58.834 58.100 0.089 0.000 1.576 84 Y CB 0.110 38.587 38.460 0.029 0.000 1.223 84 Y HN 0.225 nan 8.280 nan 0.000 0.536 85 T N 8.010 122.225 114.554 -0.564 0.000 2.841 85 T HA 0.289 4.641 4.350 0.004 0.000 0.285 85 T C 0.649 174.923 174.700 -0.710 0.000 0.991 85 T CA -0.872 60.947 62.100 -0.467 0.000 0.966 85 T CB 1.274 70.098 68.868 -0.072 0.000 0.962 85 T HN 0.772 nan 8.240 nan 0.000 0.438 86 R N 1.889 121.996 120.500 -0.655 0.000 2.254 86 R HA 0.229 4.571 4.340 0.004 0.000 0.195 86 R C 0.289 176.511 176.300 -0.131 0.000 0.957 86 R CA 0.018 55.889 56.100 -0.382 0.000 1.024 86 R CB 0.325 30.535 30.300 -0.150 0.000 0.952 86 R HN 0.603 nan 8.270 nan 0.000 0.484 87 D N 0.562 120.903 120.400 -0.099 0.000 2.857 87 D HA 0.058 4.701 4.640 0.004 0.000 0.227 87 D C -0.213 176.105 176.300 0.031 0.000 1.192 87 D CA -0.677 53.320 54.000 -0.005 0.000 0.857 87 D CB 2.339 43.152 40.800 0.022 0.000 1.645 87 D HN -0.031 nan 8.370 nan 0.000 0.482 88 K N 1.751 122.160 120.400 0.014 0.000 2.074 88 K HA -0.196 4.126 4.320 0.004 0.000 0.209 88 K C 1.628 178.231 176.600 0.004 0.000 1.048 88 K CA 1.758 58.041 56.287 -0.007 0.000 0.926 88 K CB -0.063 32.433 32.500 -0.005 0.000 0.713 88 K HN 0.328 nan 8.250 nan 0.000 0.444 89 S N -0.355 115.367 115.700 0.036 0.000 2.368 89 S HA -0.160 4.312 4.470 0.004 0.000 0.225 89 S C 1.659 176.286 174.600 0.045 0.000 1.030 89 S CA 1.172 59.393 58.200 0.035 0.000 0.999 89 S CB -0.385 62.848 63.200 0.056 0.000 0.844 89 S HN 0.453 nan 8.310 nan 0.000 0.459 90 F N 1.333 121.246 119.950 -0.062 0.000 2.113 90 F HA 0.030 4.559 4.527 0.004 0.000 0.297 90 F C 1.918 177.657 175.800 -0.101 0.000 1.103 90 F CA 1.185 59.142 58.000 -0.071 0.000 1.248 90 F CB -0.508 38.450 39.000 -0.069 0.000 0.999 90 F HN 0.239 nan 8.300 nan 0.000 0.475 91 L N 0.637 121.917 121.223 0.095 0.000 2.042 91 L HA -0.120 4.222 4.340 0.004 0.000 0.210 91 L C 2.417 179.204 176.870 -0.139 0.000 1.076 91 L CA 2.113 56.918 54.840 -0.059 0.000 0.749 91 L CB -1.443 40.522 42.059 -0.157 0.000 0.893 91 L HN 0.163 nan 8.230 nan 0.000 0.432 92 A N -1.339 121.411 122.820 -0.117 0.000 1.972 92 A HA -0.240 4.082 4.320 0.004 0.000 0.219 92 A C 2.265 179.753 177.584 -0.161 0.000 1.169 92 A CA 2.028 53.991 52.037 -0.122 0.000 0.635 92 A CB -0.620 18.329 19.000 -0.086 0.000 0.810 92 A HN 0.504 nan 8.150 nan 0.000 0.446 93 M N -0.198 119.278 119.600 -0.205 0.000 2.156 93 M HA -0.022 4.461 4.480 0.004 0.000 0.264 93 M C 1.894 177.989 176.300 -0.342 0.000 1.067 93 M CA 1.487 56.619 55.300 -0.281 0.000 1.131 93 M CB -0.790 31.593 32.600 -0.361 0.000 1.368 93 M HN 0.109 nan 8.290 nan 0.000 0.416 94 V N -0.762 118.939 119.914 -0.355 0.000 2.407 94 V HA -0.236 3.887 4.120 0.004 0.000 0.248 94 V C 2.406 178.324 176.094 -0.292 0.000 1.055 94 V CA 1.594 63.700 62.300 -0.323 0.000 1.049 94 V CB -0.847 30.856 31.823 -0.201 0.000 0.662 94 V HN 0.341 nan 8.190 nan 0.000 0.455 95 V N 0.153 119.932 119.914 -0.225 0.000 2.343 95 V HA -0.262 3.860 4.120 0.004 0.000 0.247 95 V C 2.282 178.253 176.094 -0.204 0.000 1.051 95 V CA 2.207 64.393 62.300 -0.189 0.000 1.036 95 V CB -0.683 31.064 31.823 -0.126 0.000 0.654 95 V HN 0.566 nan 8.190 nan 0.000 0.451 96 D N -0.106 120.169 120.400 -0.209 0.000 2.144 96 D HA -0.112 4.531 4.640 0.004 0.000 0.199 96 D C 2.056 178.186 176.300 -0.283 0.000 0.984 96 D CA 1.296 55.175 54.000 -0.202 0.000 0.834 96 D CB -0.131 40.560 40.800 -0.181 0.000 0.955 96 D HN 0.413 nan 8.370 nan 0.000 0.465 97 I N 0.375 120.708 120.570 -0.396 0.000 2.202 97 I HA -0.209 3.964 4.170 0.004 0.000 0.242 97 I C 2.407 178.276 176.117 -0.413 0.000 1.091 97 I CA 0.546 61.499 61.300 -0.578 0.000 1.368 97 I CB -0.084 37.515 38.000 -0.669 0.000 1.058 97 I HN -0.135 nan 8.210 nan 0.000 0.410 98 V N 0.568 120.260 119.914 -0.371 0.000 2.490 98 V HA -0.271 3.851 4.120 0.004 0.000 0.250 98 V C 2.460 178.431 176.094 -0.206 0.000 1.061 98 V CA 1.622 63.715 62.300 -0.345 0.000 1.064 98 V CB -0.728 30.777 31.823 -0.529 0.000 0.670 98 V HN 0.473 nan 8.190 nan 0.000 0.461 99 Q N -0.174 119.522 119.800 -0.174 0.000 2.020 99 Q HA -0.279 4.063 4.340 0.004 0.000 0.202 99 Q C 2.318 178.275 176.000 -0.072 0.000 0.982 99 Q CA 1.922 57.665 55.803 -0.099 0.000 0.838 99 Q CB -0.226 28.458 28.738 -0.089 0.000 0.899 99 Q HN 0.722 nan 8.270 nan 0.000 0.423 100 E N 0.661 120.807 120.200 -0.088 0.000 2.150 100 E HA -0.128 4.224 4.350 0.004 0.000 0.193 100 E C 2.093 178.708 176.600 0.024 0.000 0.985 100 E CA 0.364 56.753 56.400 -0.019 0.000 0.814 100 E CB 0.073 29.777 29.700 0.006 0.000 0.752 100 E HN 0.272 nan 8.360 nan 0.000 0.466 101 L N 0.347 121.568 121.223 -0.004 0.000 2.141 101 L HA -0.134 4.209 4.340 0.004 0.000 0.209 101 L C 2.441 179.333 176.870 0.037 0.000 1.094 101 L CA 1.011 55.886 54.840 0.059 0.000 0.763 101 L CB -0.226 41.860 42.059 0.044 0.000 0.908 101 L HN 0.046 nan 8.230 nan 0.000 0.437 102 K N -0.310 120.089 120.400 -0.001 0.000 2.217 102 K HA -0.143 4.179 4.320 0.004 0.000 0.202 102 K C 2.114 178.722 176.600 0.014 0.000 1.051 102 K CA 0.916 57.207 56.287 0.008 0.000 0.952 102 K CB 0.034 32.535 32.500 0.000 0.000 0.736 102 K HN 0.390 nan 8.250 nan 0.000 0.453 103 Q N 0.240 120.048 119.800 0.013 0.000 2.079 103 Q HA -0.126 4.217 4.340 0.004 0.000 0.200 103 Q C 2.112 178.126 176.000 0.023 0.000 0.974 103 Q CA 0.959 56.772 55.803 0.015 0.000 0.840 103 Q CB 0.151 28.898 28.738 0.014 0.000 0.898 103 Q HN 0.237 nan 8.270 nan 0.000 0.430 104 Q N 0.340 120.162 119.800 0.037 0.000 2.124 104 Q HA -0.079 4.263 4.340 0.004 0.000 0.202 104 Q C 0.411 176.429 176.000 0.031 0.000 0.977 104 Q CA 0.911 56.738 55.803 0.041 0.000 0.850 104 Q CB 0.003 28.781 28.738 0.067 0.000 0.901 104 Q HN 0.161 nan 8.270 nan 0.000 0.429 105 N N -0.881 117.838 118.700 0.032 0.000 2.664 105 N HA 0.152 4.895 4.740 0.004 0.000 0.268 105 N C -2.568 172.952 175.510 0.017 0.000 1.222 105 N CA -1.542 51.522 53.050 0.023 0.000 0.805 105 N CB 1.504 40.009 38.487 0.029 0.000 1.399 105 N HN -0.283 nan 8.380 nan 0.000 0.547 106 P HA -0.020 nan 4.420 nan 0.000 0.223 106 P C 0.444 177.745 177.300 0.002 0.000 1.144 106 P CA 0.971 64.076 63.100 0.008 0.000 0.783 106 P CB 0.255 31.959 31.700 0.007 0.000 0.771 107 R N -1.070 119.428 120.500 -0.004 0.000 2.317 107 R HA 0.197 4.539 4.340 0.004 0.000 0.208 107 R C 0.679 176.949 176.300 -0.050 0.000 0.914 107 R CA -0.407 55.681 56.100 -0.018 0.000 1.060 107 R CB -0.447 29.845 30.300 -0.013 0.000 1.015 107 R HN 0.230 nan 8.270 nan 0.000 0.498 108 L N 1.629 122.832 121.223 -0.034 0.000 2.513 108 L HA 0.074 4.416 4.340 0.004 0.000 0.272 108 L C -0.433 176.388 176.870 -0.081 0.000 1.187 108 L CA -0.027 54.779 54.840 -0.056 0.000 0.895 108 L CB 0.731 42.797 42.059 0.011 0.000 1.147 108 L HN -0.191 nan 8.230 nan 0.000 0.483 109 V N 6.662 126.438 119.914 -0.230 0.000 2.383 109 V HA 0.145 4.268 4.120 0.004 0.000 0.275 109 V C -0.414 175.735 176.094 0.091 0.000 1.036 109 V CA -0.275 61.935 62.300 -0.150 0.000 0.889 109 V CB 0.979 32.559 31.823 -0.405 0.000 0.985 109 V HN 0.651 nan 8.190 nan 0.000 0.459 110 Y N 5.154 125.463 120.300 0.015 0.000 2.385 110 Y HA 0.570 5.122 4.550 0.003 0.000 0.341 110 Y C -0.291 175.665 175.900 0.095 0.000 0.965 110 Y CA -0.919 57.216 58.100 0.058 0.000 1.180 110 Y CB 1.386 39.865 38.460 0.033 0.000 1.139 110 Y HN 0.419 nan 8.280 nan 0.000 0.502 111 V N 7.196 127.209 119.914 0.165 0.000 2.364 111 V HA 0.142 4.265 4.120 0.004 0.000 0.272 111 V C -0.252 175.727 176.094 -0.191 0.000 1.036 111 V CA -0.599 61.689 62.300 -0.020 0.000 0.880 111 V CB 0.817 32.704 31.823 0.108 0.000 0.991 111 V HN 0.912 nan 8.190 nan 0.000 0.460 112 C N 5.030 124.101 119.300 -0.382 0.000 2.340 112 C HA 0.578 5.041 4.460 0.004 0.000 0.323 112 C C -0.402 174.527 174.990 -0.101 0.000 1.260 112 C CA -0.672 58.165 59.018 -0.303 0.000 1.464 112 C CB 0.677 28.068 27.740 -0.583 0.000 2.156 112 C HN 0.904 nan 8.230 nan 0.000 0.476 113 D N 7.289 127.691 120.400 0.004 0.000 2.396 113 D HA 0.349 4.991 4.640 0.004 0.000 0.225 113 D C -2.044 174.235 176.300 -0.036 0.000 1.121 113 D CA -1.912 52.086 54.000 -0.004 0.000 0.853 113 D CB 1.491 42.321 40.800 0.050 0.000 1.043 113 D HN 0.518 nan 8.370 nan 0.000 0.500 114 P HA 0.046 nan 4.420 nan 0.000 0.237 114 P C -0.259 176.777 177.300 -0.440 0.000 1.788 114 P CA -0.369 62.405 63.100 -0.543 0.000 1.061 114 P CB 0.069 31.430 31.700 -0.565 0.000 1.967 115 V N 4.297 124.104 119.914 -0.178 0.000 2.450 115 V HA -0.000 4.122 4.120 0.004 0.000 0.281 115 V C 1.672 177.768 176.094 0.004 0.000 1.019 115 V CA 0.773 63.087 62.300 0.022 0.000 1.062 115 V CB 0.320 32.290 31.823 0.246 0.000 0.979 115 V HN 0.395 nan 8.190 nan 0.000 0.477 116 L N 3.816 125.014 121.223 -0.042 0.000 2.885 116 L HA 0.617 4.959 4.340 0.004 0.000 0.251 116 L C 0.962 177.698 176.870 -0.223 0.000 1.071 116 L CA 0.679 55.495 54.840 -0.039 0.000 0.956 116 L CB 0.691 42.717 42.059 -0.055 0.000 1.483 116 L HN 0.826 nan 8.230 nan 0.000 0.525 117 G N -1.147 107.346 108.800 -0.513 0.000 2.336 117 G HA2 0.315 4.278 3.960 0.004 0.000 0.286 117 G HA3 0.315 4.278 3.960 0.004 0.000 0.286 117 G C -2.368 172.078 174.900 -0.755 0.000 1.269 117 G CA -0.185 44.159 45.100 -1.261 0.000 0.873 117 G HN -0.131 nan 8.290 nan 0.000 0.494 118 D N -1.005 118.863 120.400 -0.887 0.000 2.738 118 D HA 0.478 5.121 4.640 0.004 0.000 0.308 118 D C -1.226 174.709 176.300 -0.608 0.000 1.311 118 D CA -0.368 53.362 54.000 -0.450 0.000 0.799 118 D CB 1.764 42.501 40.800 -0.104 0.000 1.332 118 D HN 0.713 nan 8.370 nan 0.000 0.441 119 K N -0.218 119.993 120.400 -0.314 0.000 2.324 119 K HA 0.444 4.766 4.320 0.004 0.000 0.253 119 K C -0.118 176.357 176.600 -0.209 0.000 0.932 119 K CA -0.791 55.357 56.287 -0.231 0.000 0.799 119 K CB 2.274 34.714 32.500 -0.099 0.000 1.154 119 K HN 0.381 nan 8.250 nan 0.000 0.425 120 W N 2.133 123.382 121.300 -0.085 0.000 2.573 120 W HA 0.039 4.702 4.660 0.005 0.000 0.317 120 W C 1.009 177.511 176.519 -0.028 0.000 1.128 120 W CA 1.467 58.783 57.345 -0.049 0.000 1.407 120 W CB 0.259 29.692 29.460 -0.045 0.000 1.201 120 W HN 0.793 nan 8.180 nan 0.000 0.474 121 D N -2.603 117.960 120.400 0.271 0.000 2.469 121 D HA 0.238 4.880 4.640 0.004 0.000 0.213 121 D C 1.023 177.369 176.300 0.076 0.000 1.135 121 D CA 0.859 54.956 54.000 0.163 0.000 0.834 121 D CB 0.853 41.824 40.800 0.285 0.000 1.009 121 D HN 0.217 nan 8.370 nan 0.000 0.507 122 G N -0.392 108.446 108.800 0.064 0.000 4.227 122 G HA2 -0.053 3.910 3.960 0.004 0.000 0.200 122 G HA3 -0.053 3.910 3.960 0.004 0.000 0.200 122 G C -0.083 174.851 174.900 0.056 0.000 0.920 122 G CA -0.420 44.711 45.100 0.052 0.000 0.953 122 G HN 0.082 nan 8.290 nan 0.000 0.323 123 E N 1.014 121.253 120.200 0.065 0.000 2.242 123 E HA 0.620 4.972 4.350 0.004 0.000 0.275 123 E C 0.290 176.896 176.600 0.011 0.000 1.002 123 E CA 0.065 56.500 56.400 0.059 0.000 0.841 123 E CB 1.296 31.032 29.700 0.061 0.000 1.109 123 E HN 0.428 nan 8.360 nan 0.000 0.394 124 G N 1.251 110.042 108.800 -0.014 0.000 2.441 124 G HA2 0.586 4.548 3.960 0.004 0.000 0.334 124 G HA3 0.586 4.548 3.960 0.004 0.000 0.334 124 G C -1.080 173.595 174.900 -0.375 0.000 1.161 124 G CA -0.390 44.506 45.100 -0.341 0.000 0.935 124 G HN 0.617 nan 8.290 nan 0.000 0.488 125 S N 0.302 115.623 115.700 -0.631 0.000 2.556 125 S HA 0.635 5.107 4.470 0.004 0.000 0.271 125 S C -0.396 173.959 174.600 -0.409 0.000 1.135 125 S CA -0.873 57.147 58.200 -0.301 0.000 0.858 125 S CB 1.665 64.811 63.200 -0.091 0.000 1.114 125 S HN 0.556 nan 8.310 nan 0.000 0.468 126 M N 2.354 121.891 119.600 -0.105 0.000 2.242 126 M HA 0.262 4.745 4.480 0.004 0.000 0.344 126 M C -0.625 175.684 176.300 0.014 0.000 1.140 126 M CA -0.261 54.999 55.300 -0.067 0.000 1.160 126 M CB 0.357 33.017 32.600 0.100 0.000 1.491 126 M HN 0.941 nan 8.290 nan 0.000 0.459 127 Y N 0.928 121.276 120.300 0.081 0.000 2.716 127 Y HA 0.564 5.116 4.550 0.004 0.000 0.260 127 Y C -0.490 175.514 175.900 0.174 0.000 1.141 127 Y CA -1.239 56.918 58.100 0.095 0.000 1.168 127 Y CB -0.759 37.732 38.460 0.052 0.000 1.189 127 Y HN 0.340 nan 8.280 nan 0.000 0.549 128 V N -3.611 116.491 119.914 0.313 0.000 3.159 128 V HA 0.790 4.912 4.120 0.004 0.000 0.308 128 V C -3.067 173.123 176.094 0.159 0.000 1.190 128 V CA -3.167 59.282 62.300 0.248 0.000 1.037 128 V CB 2.075 34.020 31.823 0.203 0.000 1.060 128 V HN -0.155 nan 8.190 nan 0.000 0.437 129 P HA 0.202 nan 4.420 nan 0.000 0.265 129 P C 0.542 177.896 177.300 0.089 0.000 1.193 129 P CA 0.310 63.466 63.100 0.094 0.000 0.765 129 P CB 0.395 32.138 31.700 0.071 0.000 0.823 130 E N 1.885 122.133 120.200 0.080 0.000 2.209 130 E HA -0.207 4.145 4.350 0.004 0.000 0.196 130 E C 1.013 177.650 176.600 0.062 0.000 0.993 130 E CA 1.168 57.612 56.400 0.072 0.000 0.819 130 E CB -0.152 29.584 29.700 0.062 0.000 0.745 130 E HN 0.624 nan 8.360 nan 0.000 0.477 131 D N 0.373 120.804 120.400 0.052 0.000 2.352 131 D HA -0.102 4.540 4.640 0.004 0.000 0.232 131 D C 1.485 177.805 176.300 0.034 0.000 1.055 131 D CA 0.209 54.231 54.000 0.038 0.000 0.891 131 D CB 0.080 40.897 40.800 0.028 0.000 0.897 131 D HN 0.120 nan 8.370 nan 0.000 0.529 132 L N -0.176 121.082 121.223 0.058 0.000 2.249 132 L HA 0.106 4.449 4.340 0.004 0.000 0.207 132 L C 2.104 179.049 176.870 0.126 0.000 1.090 132 L CA 0.426 55.298 54.840 0.054 0.000 0.802 132 L CB -0.641 41.483 42.059 0.109 0.000 0.947 132 L HN 0.078 nan 8.230 nan 0.000 0.453 133 L N 0.625 121.936 121.223 0.147 0.000 2.013 133 L HA -0.139 4.204 4.340 0.004 0.000 0.212 133 L C -0.554 176.380 176.870 0.106 0.000 1.073 133 L CA 2.250 57.179 54.840 0.149 0.000 0.753 133 L CB -1.578 40.522 42.059 0.068 0.000 0.890 133 L HN 0.142 nan 8.230 nan 0.000 0.432 134 P HA -0.097 nan 4.420 nan 0.000 0.218 134 P C 2.033 179.347 177.300 0.023 0.000 1.149 134 P CA 1.166 64.285 63.100 0.032 0.000 0.817 134 P CB 0.070 31.780 31.700 0.017 0.000 0.785 135 V N -1.785 118.126 119.914 -0.004 0.000 2.358 135 V HA -0.248 3.875 4.120 0.004 0.000 0.246 135 V C 2.085 178.141 176.094 -0.063 0.000 1.047 135 V CA 1.687 63.948 62.300 -0.065 0.000 1.035 135 V CB -1.388 30.353 31.823 -0.136 0.000 0.658 135 V HN 0.099 nan 8.190 nan 0.000 0.452 136 Y N 0.509 120.811 120.300 0.004 0.000 2.181 136 Y HA -0.237 4.315 4.550 0.003 0.000 0.288 136 Y C 2.593 178.490 175.900 -0.005 0.000 1.146 136 Y CA 1.807 59.909 58.100 0.003 0.000 1.164 136 Y CB -0.084 38.371 38.460 -0.009 0.000 0.982 136 Y HN 0.169 nan 8.280 nan 0.000 0.515 137 K N -0.022 120.465 120.400 0.145 0.000 2.025 137 K HA -0.160 4.162 4.320 0.004 0.000 0.207 137 K C 1.703 178.331 176.600 0.047 0.000 1.049 137 K CA 1.888 58.218 56.287 0.071 0.000 0.933 137 K CB -0.064 32.460 32.500 0.040 0.000 0.714 137 K HN 0.376 nan 8.250 nan 0.000 0.438 138 E N -0.332 119.889 120.200 0.034 0.000 2.340 138 E HA 0.003 4.355 4.350 0.004 0.000 0.194 138 E C 1.485 178.095 176.600 0.016 0.000 0.996 138 E CA 0.467 56.879 56.400 0.020 0.000 0.869 138 E CB 0.467 30.172 29.700 0.009 0.000 0.835 138 E HN 0.021 nan 8.360 nan 0.000 0.493 139 K N 0.023 120.430 120.400 0.012 0.000 2.380 139 K HA 0.147 4.469 4.320 0.004 0.000 0.200 139 K C 2.033 178.654 176.600 0.034 0.000 1.201 139 K CA 0.362 56.651 56.287 0.003 0.000 0.916 139 K CB 0.285 32.766 32.500 -0.033 0.000 1.187 139 K HN -0.036 nan 8.250 nan 0.000 0.498 140 V N 1.200 121.145 119.914 0.052 0.000 2.331 140 V HA -0.103 4.020 4.120 0.004 0.000 0.242 140 V C 2.393 178.601 176.094 0.190 0.000 1.034 140 V CA 1.140 63.527 62.300 0.146 0.000 1.027 140 V CB -0.347 31.558 31.823 0.136 0.000 0.667 140 V HN -0.127 nan 8.190 nan 0.000 0.457 141 V N 0.509 120.515 119.914 0.152 0.000 2.407 141 V HA -0.119 4.003 4.120 0.004 0.000 0.248 141 V C -0.003 176.129 176.094 0.064 0.000 1.055 141 V CA 2.246 64.595 62.300 0.082 0.000 1.049 141 V CB -1.715 30.141 31.823 0.054 0.000 0.662 141 V HN 0.485 nan 8.190 nan 0.000 0.455 142 P HA -0.143 nan 4.420 nan 0.000 0.219 142 P C 1.801 179.147 177.300 0.076 0.000 1.146 142 P CA 1.389 64.524 63.100 0.057 0.000 0.808 142 P CB 0.004 31.731 31.700 0.045 0.000 0.779 143 L N -2.347 118.947 121.223 0.119 0.000 2.446 143 L HA 0.141 4.484 4.340 0.004 0.000 0.219 143 L C 1.078 178.107 176.870 0.265 0.000 1.116 143 L CA -0.285 54.662 54.840 0.179 0.000 0.844 143 L CB -0.400 41.784 42.059 0.208 0.000 0.970 143 L HN -0.090 nan 8.230 nan 0.000 0.457 144 A N -0.513 122.388 122.820 0.135 0.000 2.351 144 A HA 0.120 4.443 4.320 0.004 0.000 0.257 144 A C 0.333 177.908 177.584 -0.014 0.000 1.087 144 A CA -0.287 51.703 52.037 -0.078 0.000 0.798 144 A CB 0.377 19.210 19.000 -0.278 0.000 1.033 144 A HN 0.161 nan 8.150 nan 0.000 0.488 145 D N 0.192 120.575 120.400 -0.029 0.000 2.431 145 D HA 0.223 4.866 4.640 0.004 0.000 0.227 145 D C -0.064 176.248 176.300 0.021 0.000 1.030 145 D CA 1.063 55.079 54.000 0.027 0.000 0.897 145 D CB 0.430 41.265 40.800 0.059 0.000 1.058 145 D HN 0.505 nan 8.370 nan 0.000 0.500 146 I N 1.826 122.380 120.570 -0.027 0.000 2.569 146 I HA 0.338 4.511 4.170 0.004 0.000 0.290 146 I C -0.700 175.372 176.117 -0.074 0.000 1.088 146 I CA -0.930 60.369 61.300 -0.001 0.000 1.047 146 I CB 2.769 40.806 38.000 0.062 0.000 1.237 146 I HN -0.176 nan 8.210 nan 0.000 0.421 147 I N 1.849 122.383 120.570 -0.061 0.000 2.730 147 I HA 0.664 4.837 4.170 0.004 0.000 0.298 147 I C -0.171 175.911 176.117 -0.059 0.000 1.089 147 I CA -0.439 60.806 61.300 -0.092 0.000 1.041 147 I CB 2.503 40.431 38.000 -0.120 0.000 1.235 147 I HN 0.590 nan 8.210 nan 0.000 0.423 148 T N 1.317 115.833 114.554 -0.063 0.000 3.514 148 T HA 0.480 4.832 4.350 0.004 0.000 0.259 148 T C -2.572 172.049 174.700 -0.131 0.000 1.466 148 T CA -1.527 60.531 62.100 -0.070 0.000 1.562 148 T CB 0.056 68.928 68.868 0.006 0.000 0.924 148 T HN 0.530 nan 8.240 nan 0.000 0.678 149 P HA 0.261 nan 4.420 nan 0.000 0.274 149 P C -0.393 176.812 177.300 -0.158 0.000 1.231 149 P CA -0.326 62.682 63.100 -0.153 0.000 0.790 149 P CB 0.894 32.495 31.700 -0.164 0.000 0.951 150 N N 0.425 119.050 118.700 -0.125 0.000 2.405 150 N HA 0.064 4.807 4.740 0.004 0.000 0.269 150 N C 1.261 176.717 175.510 -0.091 0.000 1.249 150 N CA -0.571 52.410 53.050 -0.115 0.000 0.974 150 N CB -0.201 38.243 38.487 -0.071 0.000 1.204 150 N HN 0.464 nan 8.380 nan 0.000 0.565 151 Q N -1.064 118.694 119.800 -0.071 0.000 2.077 151 Q HA -0.212 4.130 4.340 0.004 0.000 0.206 151 Q C 1.478 177.440 176.000 -0.063 0.000 0.989 151 Q CA 1.492 57.254 55.803 -0.069 0.000 0.853 151 Q CB -0.276 28.433 28.738 -0.050 0.000 0.907 151 Q HN 0.650 nan 8.270 nan 0.000 0.418 152 F N 1.514 121.384 119.950 -0.134 0.000 2.091 152 F HA -0.217 4.313 4.527 0.004 0.000 0.299 152 F C 1.784 177.497 175.800 -0.145 0.000 1.103 152 F CA 2.244 60.163 58.000 -0.135 0.000 1.228 152 F CB -0.119 38.794 39.000 -0.146 0.000 0.984 152 F HN 0.178 nan 8.300 nan 0.000 0.477 153 E N 0.055 120.155 120.200 -0.167 0.000 2.150 153 E HA -0.145 4.207 4.350 0.004 0.000 0.193 153 E C 2.325 178.762 176.600 -0.273 0.000 0.985 153 E CA 0.872 57.117 56.400 -0.258 0.000 0.814 153 E CB -0.412 29.191 29.700 -0.163 0.000 0.752 153 E HN 0.509 nan 8.360 nan 0.000 0.466 154 A N 1.629 124.317 122.820 -0.221 0.000 1.898 154 A HA -0.220 4.102 4.320 0.004 0.000 0.216 154 A C 1.946 179.402 177.584 -0.214 0.000 1.181 154 A CA 1.311 53.232 52.037 -0.194 0.000 0.620 154 A CB -0.335 18.569 19.000 -0.160 0.000 0.819 154 A HN 0.137 nan 8.150 nan 0.000 0.442 155 E N -0.190 119.856 120.200 -0.257 0.000 2.110 155 E HA -0.154 4.198 4.350 0.004 0.000 0.193 155 E C 1.914 178.333 176.600 -0.303 0.000 0.988 155 E CA 1.166 57.405 56.400 -0.269 0.000 0.804 155 E CB -0.264 29.256 29.700 -0.299 0.000 0.745 155 E HN 0.610 nan 8.360 nan 0.000 0.458 156 L N 0.441 121.414 121.223 -0.416 0.000 2.109 156 L HA -0.127 4.216 4.340 0.004 0.000 0.207 156 L C 2.355 179.097 176.870 -0.213 0.000 1.086 156 L CA 0.603 55.233 54.840 -0.351 0.000 0.760 156 L CB -0.168 41.627 42.059 -0.440 0.000 0.910 156 L HN 0.168 nan 8.230 nan 0.000 0.437 157 L N -0.663 120.439 121.223 -0.201 0.000 2.093 157 L HA -0.150 4.192 4.340 0.004 0.000 0.208 157 L C 2.709 179.517 176.870 -0.103 0.000 1.085 157 L CA 1.483 56.244 54.840 -0.132 0.000 0.755 157 L CB -0.401 41.577 42.059 -0.135 0.000 0.904 157 L HN 0.362 nan 8.230 nan 0.000 0.435 158 S N -1.197 114.431 115.700 -0.120 0.000 2.458 158 S HA 0.129 4.601 4.470 0.004 0.000 0.223 158 S C 1.587 176.136 174.600 -0.085 0.000 1.019 158 S CA 0.436 58.581 58.200 -0.093 0.000 0.937 158 S CB 0.473 63.615 63.200 -0.097 0.000 0.788 158 S HN 0.477 nan 8.310 nan 0.000 0.511 159 G N 1.244 109.980 108.800 -0.107 0.000 2.136 159 G HA2 -0.219 3.743 3.960 0.004 0.000 0.242 159 G HA3 -0.219 3.743 3.960 0.004 0.000 0.242 159 G C -0.030 174.817 174.900 -0.088 0.000 0.989 159 G CA -0.042 45.003 45.100 -0.092 0.000 0.682 159 G HN 0.586 nan 8.290 nan 0.000 0.522 160 R N -0.329 120.106 120.500 -0.108 0.000 2.686 160 R HA 0.530 4.872 4.340 0.004 0.000 0.286 160 R C 0.039 176.250 176.300 -0.148 0.000 0.969 160 R CA -0.914 55.124 56.100 -0.103 0.000 0.898 160 R CB 1.767 32.014 30.300 -0.089 0.000 1.183 160 R HN 0.180 nan 8.270 nan 0.000 0.456 161 K N 2.099 122.400 120.400 -0.166 0.000 2.154 161 K HA 0.317 4.640 4.320 0.004 0.000 0.264 161 K C -0.607 175.768 176.600 -0.374 0.000 1.008 161 K CA -0.211 55.914 56.287 -0.271 0.000 0.937 161 K CB 0.701 33.031 32.500 -0.284 0.000 1.002 161 K HN 0.445 nan 8.250 nan 0.000 0.469 162 I N 4.274 124.609 120.570 -0.393 0.000 2.382 162 I HA 0.150 4.322 4.170 0.004 0.000 0.285 162 I C 0.385 176.300 176.117 -0.338 0.000 1.007 162 I CA -0.540 60.580 61.300 -0.301 0.000 1.142 162 I CB 1.155 39.056 38.000 -0.164 0.000 1.289 162 I HN 0.754 nan 8.210 nan 0.000 0.453 163 H N 3.186 122.245 119.070 -0.018 0.000 2.750 163 H HA 0.260 4.819 4.556 0.004 0.000 0.263 163 H C 0.422 175.743 175.328 -0.012 0.000 0.964 163 H CA 0.107 56.148 56.048 -0.012 0.000 1.205 163 H CB 0.719 30.475 29.762 -0.009 0.000 1.454 163 H HN 0.568 nan 8.280 nan 0.000 0.503 164 S N -0.756 114.990 115.700 0.076 0.000 2.651 164 S HA 0.161 4.634 4.470 0.004 0.000 0.279 164 S C 0.912 175.518 174.600 0.011 0.000 1.148 164 S CA -0.851 57.375 58.200 0.044 0.000 0.837 164 S CB 3.115 66.343 63.200 0.048 0.000 1.138 164 S HN 0.151 nan 8.310 nan 0.000 0.478 165 Q N 0.969 120.773 119.800 0.007 0.000 2.061 165 Q HA -0.247 4.095 4.340 0.004 0.000 0.204 165 Q C 1.887 177.885 176.000 -0.003 0.000 0.984 165 Q CA 2.363 58.165 55.803 -0.002 0.000 0.846 165 Q CB -0.403 28.334 28.738 -0.001 0.000 0.902 165 Q HN 0.911 nan 8.270 nan 0.000 0.421 166 E N -0.036 120.166 120.200 0.003 0.000 2.085 166 E HA -0.247 4.106 4.350 0.004 0.000 0.194 166 E C 1.618 178.217 176.600 -0.002 0.000 0.994 166 E CA 1.551 57.953 56.400 0.002 0.000 0.801 166 E CB -0.270 29.434 29.700 0.006 0.000 0.743 166 E HN 0.497 nan 8.360 nan 0.000 0.453 167 E N 0.847 121.046 120.200 -0.002 0.000 2.150 167 E HA -0.144 4.208 4.350 0.004 0.000 0.193 167 E C 2.147 178.725 176.600 -0.037 0.000 0.985 167 E CA 0.811 57.200 56.400 -0.018 0.000 0.814 167 E CB -0.129 29.557 29.700 -0.023 0.000 0.752 167 E HN 0.472 nan 8.360 nan 0.000 0.466 168 A N 1.623 124.421 122.820 -0.036 0.000 1.858 168 A HA -0.179 4.143 4.320 0.004 0.000 0.216 168 A C 2.229 179.791 177.584 -0.038 0.000 1.190 168 A CA 1.112 53.121 52.037 -0.047 0.000 0.617 168 A CB -0.751 18.226 19.000 -0.039 0.000 0.827 168 A HN 0.129 nan 8.150 nan 0.000 0.443 169 L N -0.992 120.220 121.223 -0.019 0.000 2.042 169 L HA -0.232 4.110 4.340 0.004 0.000 0.210 169 L C 2.848 179.716 176.870 -0.002 0.000 1.076 169 L CA 1.947 56.785 54.840 -0.004 0.000 0.749 169 L CB -0.623 41.440 42.059 0.006 0.000 0.893 169 L HN 0.491 nan 8.230 nan 0.000 0.432 170 R N 0.246 120.741 120.500 -0.008 0.000 2.073 170 R HA -0.150 4.192 4.340 0.004 0.000 0.234 170 R C 2.240 178.527 176.300 -0.021 0.000 1.134 170 R CA 1.668 57.763 56.100 -0.008 0.000 0.952 170 R CB -0.248 30.045 30.300 -0.011 0.000 0.850 170 R HN 0.164 nan 8.270 nan 0.000 0.433 171 V N 1.361 121.249 119.914 -0.043 0.000 2.407 171 V HA -0.273 3.849 4.120 0.004 0.000 0.248 171 V C 2.448 178.497 176.094 -0.075 0.000 1.055 171 V CA 1.920 64.181 62.300 -0.065 0.000 1.049 171 V CB -0.331 31.438 31.823 -0.090 0.000 0.662 171 V HN 0.404 nan 8.190 nan 0.000 0.455 172 M N -0.673 118.882 119.600 -0.075 0.000 2.159 172 M HA -0.179 4.304 4.480 0.004 0.000 0.263 172 M C 1.905 178.149 176.300 -0.093 0.000 1.063 172 M CA 1.702 56.927 55.300 -0.125 0.000 1.110 172 M CB -0.608 31.930 32.600 -0.103 0.000 1.374 172 M HN 0.315 nan 8.290 nan 0.000 0.411 173 D N 0.241 120.659 120.400 0.031 0.000 2.144 173 D HA -0.145 4.497 4.640 0.004 0.000 0.199 173 D C 1.851 178.195 176.300 0.073 0.000 0.984 173 D CA 1.210 55.284 54.000 0.124 0.000 0.834 173 D CB -0.209 40.640 40.800 0.082 0.000 0.955 173 D HN 0.344 nan 8.370 nan 0.000 0.465 174 M N 0.045 119.651 119.600 0.009 0.000 2.086 174 M HA -0.135 4.347 4.480 0.004 0.000 0.261 174 M C 2.027 178.317 176.300 -0.016 0.000 1.067 174 M CA 1.194 56.490 55.300 -0.006 0.000 1.116 174 M CB 0.035 32.617 32.600 -0.030 0.000 1.348 174 M HN -0.027 nan 8.290 nan 0.000 0.407 175 L N -1.339 119.845 121.223 -0.066 0.000 2.046 175 L HA -0.276 4.066 4.340 0.004 0.000 0.208 175 L C 2.588 179.425 176.870 -0.055 0.000 1.077 175 L CA 1.063 55.844 54.840 -0.098 0.000 0.747 175 L CB -1.337 40.616 42.059 -0.177 0.000 0.896 175 L HN 0.397 nan 8.230 nan 0.000 0.432 176 H N -0.011 119.049 119.070 -0.016 0.000 2.353 176 H HA -0.146 4.413 4.556 0.005 0.000 0.298 176 H C 2.583 177.907 175.328 -0.005 0.000 1.103 176 H CA 1.863 57.906 56.048 -0.008 0.000 1.293 176 H CB -0.285 29.474 29.762 -0.005 0.000 1.372 176 H HN 0.427 nan 8.280 nan 0.000 0.501 177 S N -0.137 115.638 115.700 0.124 0.000 2.481 177 S HA -0.078 4.395 4.470 0.004 0.000 0.231 177 S C 2.103 176.729 174.600 0.043 0.000 0.996 177 S CA 0.702 58.942 58.200 0.066 0.000 0.942 177 S CB -0.264 62.962 63.200 0.044 0.000 0.768 177 S HN 0.255 nan 8.310 nan 0.000 0.520 178 M N 0.735 120.355 119.600 0.034 0.000 2.419 178 M HA 0.245 4.728 4.480 0.004 0.000 0.264 178 M C 1.885 178.204 176.300 0.032 0.000 1.082 178 M CA 1.183 56.497 55.300 0.023 0.000 1.119 178 M CB 0.122 32.727 32.600 0.008 0.000 1.398 178 M HN 0.656 nan 8.290 nan 0.000 0.453 179 G N -0.809 108.018 108.800 0.045 0.000 4.426 179 G HA2 0.004 3.966 3.960 0.004 0.000 0.182 179 G HA3 0.004 3.966 3.960 0.004 0.000 0.182 179 G C -2.450 172.490 174.900 0.067 0.000 1.373 179 G CA -0.612 44.518 45.100 0.050 0.000 0.879 179 G HN 0.200 nan 8.290 nan 0.000 0.294 180 P HA 0.295 nan 4.420 nan 0.000 0.267 180 P C -0.629 176.794 177.300 0.205 0.000 1.205 180 P CA 0.302 63.448 63.100 0.078 0.000 0.765 180 P CB 1.326 33.031 31.700 0.007 0.000 0.828 181 D N 0.952 121.452 120.400 0.167 0.000 2.347 181 D HA 0.006 4.649 4.640 0.004 0.000 0.215 181 D C 0.175 176.644 176.300 0.282 0.000 0.976 181 D CA 1.205 55.316 54.000 0.184 0.000 0.884 181 D CB 0.117 40.957 40.800 0.067 0.000 0.915 181 D HN 0.341 nan 8.370 nan 0.000 0.526 182 T N 0.323 115.004 114.554 0.213 0.000 2.881 182 T HA 0.477 4.829 4.350 0.004 0.000 0.291 182 T C -0.443 174.291 174.700 0.057 0.000 0.990 182 T CA -0.580 61.627 62.100 0.178 0.000 0.976 182 T CB 2.605 71.550 68.868 0.129 0.000 0.970 182 T HN -0.344 nan 8.240 nan 0.000 0.438 183 V N 3.875 123.781 119.914 -0.013 0.000 2.443 183 V HA 0.555 4.678 4.120 0.004 0.000 0.293 183 V C -0.486 175.577 176.094 -0.051 0.000 1.021 183 V CA -0.763 61.460 62.300 -0.129 0.000 0.848 183 V CB 1.776 33.376 31.823 -0.372 0.000 0.998 183 V HN 0.723 nan 8.190 nan 0.000 0.424 184 V N 6.069 125.970 119.914 -0.022 0.000 2.487 184 V HA 0.500 4.622 4.120 0.004 0.000 0.298 184 V C -0.131 175.911 176.094 -0.087 0.000 1.028 184 V CA -0.497 61.806 62.300 0.005 0.000 0.860 184 V CB 2.172 34.077 31.823 0.136 0.000 0.991 184 V HN 0.709 nan 8.190 nan 0.000 0.427 185 I N 4.563 125.070 120.570 -0.104 0.000 2.291 185 I HA 0.139 4.311 4.170 0.004 0.000 0.292 185 I C 1.690 177.675 176.117 -0.220 0.000 1.064 185 I CA -0.041 61.170 61.300 -0.148 0.000 1.269 185 I CB 1.701 39.636 38.000 -0.109 0.000 1.418 185 I HN 0.866 nan 8.210 nan 0.000 0.485 186 T N 0.900 115.240 114.554 -0.357 0.000 3.035 186 T HA 0.006 4.358 4.350 0.004 0.000 0.268 186 T C 0.588 175.056 174.700 -0.386 0.000 1.109 186 T CA 0.450 62.172 62.100 -0.630 0.000 1.119 186 T CB -0.135 68.204 68.868 -0.881 0.000 0.900 186 T HN 0.633 nan 8.240 nan 0.000 0.503 187 S N -0.107 115.460 115.700 -0.221 0.000 2.558 187 S HA 0.604 5.077 4.470 0.004 0.000 0.277 187 S C -1.034 173.505 174.600 -0.101 0.000 1.143 187 S CA -0.448 57.670 58.200 -0.136 0.000 0.865 187 S CB 1.677 64.800 63.200 -0.128 0.000 1.102 187 S HN 1.054 nan 8.310 nan 0.000 0.454 188 S N -0.214 115.443 115.700 -0.072 0.000 2.567 188 S HA 0.581 5.053 4.470 0.004 0.000 0.270 188 S C -1.262 173.313 174.600 -0.041 0.000 1.152 188 S CA -0.402 57.764 58.200 -0.056 0.000 0.835 188 S CB 1.168 64.338 63.200 -0.050 0.000 1.115 188 S HN 0.944 nan 8.310 nan 0.000 0.459 189 D N 0.914 121.294 120.400 -0.033 0.000 2.395 189 D HA 0.254 4.896 4.640 0.004 0.000 0.226 189 D C 0.495 176.796 176.300 0.002 0.000 1.146 189 D CA -0.441 53.547 54.000 -0.020 0.000 0.830 189 D CB -0.407 40.379 40.800 -0.023 0.000 0.958 189 D HN 0.519 nan 8.370 nan 0.000 0.501 190 L N 0.830 122.054 121.223 0.001 0.000 2.492 190 L HA 0.177 4.520 4.340 0.004 0.000 0.280 190 L C -1.641 175.240 176.870 0.019 0.000 1.240 190 L CA -1.349 53.497 54.840 0.010 0.000 0.831 190 L CB 0.015 42.075 42.059 0.003 0.000 1.100 190 L HN 0.015 nan 8.230 nan 0.000 0.505 191 P HA 0.071 nan 4.420 nan 0.000 0.279 191 P C -0.948 176.357 177.300 0.007 0.000 1.239 191 P CA -0.305 62.806 63.100 0.018 0.000 0.789 191 P CB 1.547 33.255 31.700 0.013 0.000 0.933 192 S N 2.910 118.614 115.700 0.006 0.000 2.503 192 S HA 0.494 4.966 4.470 0.004 0.000 0.301 192 S C -1.611 172.941 174.600 -0.080 0.000 1.087 192 S CA -1.792 56.385 58.200 -0.038 0.000 1.042 192 S CB 1.097 64.276 63.200 -0.034 0.000 1.043 192 S HN 0.283 nan 8.310 nan 0.000 0.489 193 P HA 0.032 nan 4.420 nan 0.000 0.241 193 P C 0.670 177.870 177.300 -0.165 0.000 1.191 193 P CA 0.506 63.543 63.100 -0.105 0.000 0.771 193 P CB 0.216 31.865 31.700 -0.086 0.000 0.929 194 Q N -0.134 119.479 119.800 -0.312 0.000 2.378 194 Q HA 0.215 4.557 4.340 0.004 0.000 0.205 194 Q C 1.034 176.829 176.000 -0.341 0.000 0.954 194 Q CA 0.949 56.444 55.803 -0.513 0.000 0.901 194 Q CB 0.247 28.282 28.738 -1.172 0.000 0.981 194 Q HN 0.298 nan 8.270 nan 0.000 0.483 195 G N -0.067 108.651 108.800 -0.136 0.000 2.361 195 G HA2 -0.136 3.826 3.960 0.004 0.000 0.331 195 G HA3 -0.136 3.826 3.960 0.004 0.000 0.331 195 G C 0.028 175.036 174.900 0.181 0.000 1.324 195 G CA -0.140 45.008 45.100 0.079 0.000 0.984 195 G HN 0.061 nan 8.290 nan 0.000 0.586 196 S N -0.695 115.095 115.700 0.150 0.000 2.562 196 S HA 0.016 4.489 4.470 0.004 0.000 0.221 196 S C 1.209 175.883 174.600 0.124 0.000 0.975 196 S CA 1.007 59.280 58.200 0.122 0.000 0.918 196 S CB -0.168 63.072 63.200 0.067 0.000 0.772 196 S HN 1.178 nan 8.310 nan 0.000 0.531 197 N N 0.578 119.370 118.700 0.153 0.000 2.466 197 N HA 0.102 4.844 4.740 0.004 0.000 0.251 197 N C -1.229 174.138 175.510 -0.237 0.000 1.164 197 N CA -0.324 52.713 53.050 -0.021 0.000 0.888 197 N CB -0.570 37.879 38.487 -0.062 0.000 1.177 197 N HN 0.408 nan 8.380 nan 0.000 0.498 198 Y N 0.400 120.699 120.300 -0.002 0.000 2.425 198 Y HA 0.466 5.018 4.550 0.003 0.000 0.344 198 Y C 0.077 175.969 175.900 -0.013 0.000 0.969 198 Y CA -1.322 56.776 58.100 -0.003 0.000 1.052 198 Y CB 1.733 40.190 38.460 -0.004 0.000 1.215 198 Y HN 0.016 nan 8.280 nan 0.000 0.451 199 L N 1.838 123.113 121.223 0.087 0.000 2.334 199 L HA 0.794 5.137 4.340 0.004 0.000 0.270 199 L C -1.233 175.674 176.870 0.062 0.000 1.018 199 L CA -0.828 54.036 54.840 0.040 0.000 0.811 199 L CB 1.126 43.177 42.059 -0.012 0.000 1.271 199 L HN 0.293 nan 8.230 nan 0.000 0.443 200 I N 2.661 123.246 120.570 0.025 0.000 2.404 200 I HA 0.517 4.690 4.170 0.004 0.000 0.293 200 I C -0.303 175.812 176.117 -0.004 0.000 0.992 200 I CA -0.613 60.699 61.300 0.021 0.000 1.149 200 I CB 1.691 39.697 38.000 0.011 0.000 1.315 200 I HN 0.433 nan 8.210 nan 0.000 0.446 201 V N 7.159 127.081 119.914 0.014 0.000 2.513 201 V HA 0.552 4.674 4.120 0.004 0.000 0.299 201 V C 0.009 176.112 176.094 0.016 0.000 1.035 201 V CA -0.600 61.703 62.300 0.005 0.000 0.889 201 V CB 2.490 34.356 31.823 0.072 0.000 0.988 201 V HN 0.460 nan 8.190 nan 0.000 0.440 202 L N 3.472 124.694 121.223 -0.002 0.000 2.370 202 L HA 0.949 5.292 4.340 0.004 0.000 0.266 202 L C 0.223 177.105 176.870 0.020 0.000 1.002 202 L CA -0.421 54.423 54.840 0.006 0.000 0.818 202 L CB 2.417 44.467 42.059 -0.014 0.000 1.325 202 L HN 0.790 nan 8.230 nan 0.000 0.418 203 G N 0.213 109.036 108.800 0.039 0.000 2.706 203 G HA2 0.579 4.541 3.960 0.004 0.000 0.297 203 G HA3 0.579 4.541 3.960 0.004 0.000 0.297 203 G C -1.718 173.221 174.900 0.066 0.000 1.403 203 G CA -0.397 44.738 45.100 0.057 0.000 0.954 203 G HN 0.466 nan 8.290 nan 0.000 0.500 204 S N 0.222 115.977 115.700 0.091 0.000 2.572 204 S HA 0.656 5.128 4.470 0.004 0.000 0.274 204 S C -1.176 173.564 174.600 0.234 0.000 1.150 204 S CA -0.602 57.692 58.200 0.157 0.000 0.944 204 S CB 1.982 65.302 63.200 0.199 0.000 1.071 204 S HN 0.854 nan 8.310 nan 0.000 0.479 205 Q N 3.167 123.066 119.800 0.164 0.000 2.323 205 Q HA 0.527 4.870 4.340 0.004 0.000 0.271 205 Q C -1.216 174.793 176.000 0.015 0.000 1.048 205 Q CA -0.696 55.187 55.803 0.132 0.000 0.792 205 Q CB 1.411 30.210 28.738 0.102 0.000 1.280 205 Q HN 0.774 nan 8.270 nan 0.000 0.441 206 R N 2.991 123.447 120.500 -0.073 0.000 2.407 206 R HA 0.625 4.967 4.340 0.004 0.000 0.303 206 R C -0.506 175.763 176.300 -0.053 0.000 0.981 206 R CA -0.580 55.435 56.100 -0.142 0.000 0.905 206 R CB 1.644 31.764 30.300 -0.301 0.000 1.099 206 R HN 0.722 nan 8.270 nan 0.000 0.459 207 R N 1.259 121.736 120.500 -0.038 0.000 2.712 207 R HA 0.378 4.720 4.340 0.004 0.000 0.272 207 R C -1.310 174.983 176.300 -0.012 0.000 1.032 207 R CA -1.039 55.054 56.100 -0.012 0.000 0.874 207 R CB 1.379 31.684 30.300 0.010 0.000 1.256 207 R HN 0.484 nan 8.270 nan 0.000 0.468 208 R N 1.448 121.945 120.500 -0.005 0.000 2.312 208 R HA 0.267 4.610 4.340 0.004 0.000 0.311 208 R C -0.137 176.164 176.300 0.001 0.000 1.004 208 R CA -0.612 55.485 56.100 -0.004 0.000 0.902 208 R CB 1.296 31.595 30.300 -0.003 0.000 1.073 208 R HN 0.764 nan 8.270 nan 0.000 0.457 209 N N 2.610 121.311 118.700 0.000 0.000 2.447 209 N HA 0.215 4.957 4.740 0.004 0.000 0.271 209 N C -2.089 173.423 175.510 0.003 0.000 1.226 209 N CA -1.589 51.463 53.050 0.003 0.000 0.980 209 N CB 0.944 39.432 38.487 0.003 0.000 1.206 209 N HN 0.035 nan 8.380 nan 0.000 0.558 210 P HA -0.222 nan 4.420 nan 0.000 0.216 210 P C 1.214 178.515 177.300 0.001 0.000 1.154 210 P CA 1.904 65.006 63.100 0.003 0.000 0.865 210 P CB -0.122 31.581 31.700 0.004 0.000 0.789 211 A N -1.215 121.606 122.820 0.001 0.000 2.019 211 A HA 0.139 4.461 4.320 0.004 0.000 0.219 211 A C 1.873 179.456 177.584 -0.001 0.000 1.164 211 A CA 1.744 53.781 52.037 -0.000 0.000 0.644 211 A CB -1.404 17.596 19.000 -0.000 0.000 0.805 211 A HN 0.313 nan 8.150 nan 0.000 0.449 212 G N -1.968 106.832 108.800 -0.001 0.000 2.159 212 G HA2 -0.168 3.794 3.960 0.004 0.000 0.227 212 G HA3 -0.168 3.794 3.960 0.004 0.000 0.227 212 G C 0.249 175.147 174.900 -0.004 0.000 0.986 212 G CA 0.269 45.367 45.100 -0.002 0.000 0.651 212 G HN 0.737 nan 8.290 nan 0.000 0.523 213 S N -0.622 115.075 115.700 -0.005 0.000 2.610 213 S HA 0.588 5.060 4.470 0.004 0.000 0.273 213 S C 0.464 175.058 174.600 -0.010 0.000 1.274 213 S CA -0.458 57.738 58.200 -0.007 0.000 1.023 213 S CB 2.337 65.532 63.200 -0.007 0.000 0.962 213 S HN 0.603 nan 8.310 nan 0.000 0.523 214 V N 3.871 123.776 119.914 -0.015 0.000 2.353 214 V HA 0.335 4.457 4.120 0.004 0.000 0.264 214 V C 0.285 176.362 176.094 -0.028 0.000 1.049 214 V CA -0.304 61.982 62.300 -0.023 0.000 0.896 214 V CB 0.288 32.094 31.823 -0.028 0.000 1.025 214 V HN 0.713 nan 8.190 nan 0.000 0.475 215 V N 3.248 123.146 119.914 -0.027 0.000 3.166 215 V HA 0.777 4.899 4.120 0.004 0.000 0.317 215 V C -0.474 175.598 176.094 -0.037 0.000 1.136 215 V CA -1.038 61.246 62.300 -0.026 0.000 1.035 215 V CB 2.232 34.047 31.823 -0.013 0.000 1.110 215 V HN 0.780 nan 8.190 nan 0.000 0.450 216 M N 1.771 121.353 119.600 -0.030 0.000 2.267 216 M HA 0.554 5.036 4.480 0.004 0.000 0.289 216 M C -1.067 175.232 176.300 -0.002 0.000 1.043 216 M CA -0.304 54.978 55.300 -0.030 0.000 0.928 216 M CB 1.802 34.373 32.600 -0.048 0.000 1.613 216 M HN 1.045 nan 8.290 nan 0.000 0.450 217 E N 4.353 124.562 120.200 0.015 0.000 2.175 217 E HA 0.491 4.844 4.350 0.004 0.000 0.278 217 E C -1.313 175.312 176.600 0.040 0.000 0.969 217 E CA -0.492 55.923 56.400 0.024 0.000 0.796 217 E CB 1.466 31.183 29.700 0.028 0.000 1.104 217 E HN 0.701 nan 8.360 nan 0.000 0.395 218 R N 3.548 124.068 120.500 0.033 0.000 2.621 218 R HA 0.481 4.824 4.340 0.004 0.000 0.292 218 R C -0.972 175.344 176.300 0.028 0.000 0.969 218 R CA -0.685 55.439 56.100 0.040 0.000 0.887 218 R CB 1.142 31.463 30.300 0.035 0.000 1.180 218 R HN 0.552 nan 8.270 nan 0.000 0.450 219 I N -1.783 118.806 120.570 0.031 0.000 3.095 219 I HA 0.633 4.805 4.170 0.004 0.000 0.310 219 I C -1.136 174.994 176.117 0.022 0.000 1.196 219 I CA -0.952 60.360 61.300 0.021 0.000 0.985 219 I CB 2.056 40.069 38.000 0.021 0.000 1.250 219 I HN 0.477 nan 8.210 nan 0.000 0.446 220 R N 3.113 123.622 120.500 0.014 0.000 2.673 220 R HA 0.825 5.167 4.340 0.004 0.000 0.281 220 R C -1.968 174.340 176.300 0.014 0.000 0.991 220 R CA -0.809 55.300 56.100 0.014 0.000 0.896 220 R CB 1.954 32.256 30.300 0.004 0.000 1.201 220 R HN 0.906 nan 8.270 nan 0.000 0.457 221 M N 2.619 122.235 119.600 0.026 0.000 2.393 221 M HA 0.293 4.776 4.480 0.004 0.000 0.299 221 M C -1.612 174.716 176.300 0.046 0.000 1.103 221 M CA -0.777 54.542 55.300 0.031 0.000 0.910 221 M CB 2.583 35.210 32.600 0.045 0.000 1.659 221 M HN 0.474 nan 8.290 nan 0.000 0.445 222 D N 3.231 123.663 120.400 0.053 0.000 2.454 222 D HA 0.495 5.137 4.640 0.004 0.000 0.225 222 D C -0.957 175.477 176.300 0.224 0.000 1.081 222 D CA -0.139 53.929 54.000 0.112 0.000 0.864 222 D CB 0.894 41.707 40.800 0.022 0.000 1.040 222 D HN 0.271 nan 8.370 nan 0.000 0.517 223 I N 1.565 122.255 120.570 0.200 0.000 2.385 223 I HA 0.239 4.412 4.170 0.004 0.000 0.294 223 I C 0.772 176.900 176.117 0.018 0.000 0.988 223 I CA -0.676 60.704 61.300 0.134 0.000 1.265 223 I CB 1.054 39.095 38.000 0.067 0.000 1.388 223 I HN 0.140 nan 8.210 nan 0.000 0.480 224 R N 5.446 125.844 120.500 -0.170 0.000 2.442 224 R HA 0.187 4.529 4.340 0.004 0.000 0.291 224 R C -0.240 175.875 176.300 -0.308 0.000 1.069 224 R CA -0.408 55.295 56.100 -0.662 0.000 1.022 224 R CB 0.474 30.452 30.300 -0.536 0.000 0.976 224 R HN 0.523 nan 8.270 nan 0.000 0.443 225 K N 2.170 122.380 120.400 -0.317 0.000 2.382 225 K HA 0.113 4.435 4.320 0.004 0.000 0.275 225 K C -0.679 175.879 176.600 -0.070 0.000 1.009 225 K CA -0.236 55.971 56.287 -0.134 0.000 0.970 225 K CB 1.210 33.642 32.500 -0.113 0.000 0.934 225 K HN 0.288 nan 8.250 nan 0.000 0.479 226 V N 2.574 122.501 119.914 0.022 0.000 2.483 226 V HA 0.014 4.136 4.120 0.004 0.000 0.295 226 V C -0.256 175.881 176.094 0.071 0.000 1.035 226 V CA -0.560 61.788 62.300 0.081 0.000 0.896 226 V CB 1.646 33.596 31.823 0.212 0.000 0.986 226 V HN 0.712 nan 8.190 nan 0.000 0.447 227 D N 3.932 124.355 120.400 0.039 0.000 2.545 227 D HA 0.537 5.180 4.640 0.004 0.000 0.227 227 D C -0.039 176.239 176.300 -0.036 0.000 1.150 227 D CA 0.711 54.717 54.000 0.010 0.000 1.046 227 D CB -0.079 40.725 40.800 0.007 0.000 1.098 227 D HN 0.858 nan 8.370 nan 0.000 0.502 228 A N 1.156 123.924 122.820 -0.086 0.000 2.549 228 A HA 0.458 4.780 4.320 0.004 0.000 0.291 228 A C -1.613 175.762 177.584 -0.348 0.000 1.034 228 A CA -0.739 51.128 52.037 -0.282 0.000 0.655 228 A CB 0.863 19.533 19.000 -0.551 0.000 1.299 228 A HN 0.053 nan 8.150 nan 0.000 0.427 229 V N 1.127 120.812 119.914 -0.381 0.000 2.398 229 V HA 0.658 4.780 4.120 0.004 0.000 0.286 229 V C -0.980 174.856 176.094 -0.431 0.000 1.026 229 V CA -0.131 62.032 62.300 -0.228 0.000 0.868 229 V CB 0.920 32.747 31.823 0.007 0.000 0.982 229 V HN 0.647 nan 8.190 nan 0.000 0.443 230 F N 3.385 123.328 119.950 -0.011 0.000 2.507 230 F HA 0.760 5.290 4.527 0.005 0.000 0.327 230 F C 0.123 175.877 175.800 -0.077 0.000 1.068 230 F CA -0.762 57.223 58.000 -0.026 0.000 0.965 230 F CB 2.007 41.003 39.000 -0.007 0.000 1.192 230 F HN 0.158 nan 8.300 nan 0.000 0.476 231 V N 0.460 120.429 119.914 0.093 0.000 2.769 231 V HA 0.723 4.845 4.120 0.004 0.000 0.312 231 V C 0.437 176.542 176.094 0.018 0.000 1.061 231 V CA -0.221 62.017 62.300 -0.102 0.000 0.931 231 V CB 1.186 32.686 31.823 -0.538 0.000 1.010 231 V HN 0.994 nan 8.190 nan 0.000 0.433 232 G N 2.705 111.506 108.800 0.003 0.000 2.258 232 G HA2 -0.320 3.643 3.960 0.004 0.000 0.233 232 G HA3 -0.320 3.643 3.960 0.004 0.000 0.233 232 G C 1.011 175.961 174.900 0.083 0.000 1.006 232 G CA 1.052 46.191 45.100 0.065 0.000 0.620 232 G HN 1.138 nan 8.290 nan 0.000 0.511 233 T N -0.661 113.940 114.554 0.078 0.000 3.007 233 T HA 0.254 4.606 4.350 0.004 0.000 0.270 233 T C 2.329 177.100 174.700 0.119 0.000 1.107 233 T CA 1.693 63.837 62.100 0.075 0.000 1.118 233 T CB -0.271 68.613 68.868 0.028 0.000 0.889 233 T HN 1.223 nan 8.240 nan 0.000 0.506 234 G N 1.500 110.356 108.800 0.092 0.000 2.408 234 G HA2 -0.092 3.870 3.960 0.004 0.000 0.215 234 G HA3 -0.092 3.870 3.960 0.004 0.000 0.215 234 G C 1.304 176.285 174.900 0.134 0.000 1.156 234 G CA 0.572 45.727 45.100 0.091 0.000 0.793 234 G HN 0.453 nan 8.290 nan 0.000 0.535 235 D N 0.447 120.915 120.400 0.113 0.000 2.117 235 D HA -0.082 4.560 4.640 0.004 0.000 0.198 235 D C 2.393 178.763 176.300 0.117 0.000 0.982 235 D CA 0.489 54.556 54.000 0.111 0.000 0.828 235 D CB -0.261 40.598 40.800 0.097 0.000 0.967 235 D HN 0.227 nan 8.370 nan 0.000 0.464 236 L N 0.258 121.552 121.223 0.119 0.000 2.046 236 L HA -0.094 4.249 4.340 0.004 0.000 0.208 236 L C 2.118 179.054 176.870 0.109 0.000 1.077 236 L CA 1.309 56.206 54.840 0.096 0.000 0.747 236 L CB -0.824 41.283 42.059 0.081 0.000 0.896 236 L HN -0.064 nan 8.230 nan 0.000 0.432 237 F N 0.086 120.051 119.950 0.025 0.000 2.051 237 F HA -0.239 4.290 4.527 0.004 0.000 0.296 237 F C 2.389 178.206 175.800 0.027 0.000 1.122 237 F CA 1.975 59.994 58.000 0.032 0.000 1.201 237 F CB -0.446 38.567 39.000 0.022 0.000 0.978 237 F HN 0.154 nan 8.300 nan 0.000 0.472 238 A N 0.328 123.362 122.820 0.356 0.000 1.917 238 A HA -0.202 4.120 4.320 0.004 0.000 0.219 238 A C 2.327 179.946 177.584 0.059 0.000 1.182 238 A CA 2.048 54.212 52.037 0.213 0.000 0.633 238 A CB -1.606 17.482 19.000 0.146 0.000 0.819 238 A HN 0.548 nan 8.150 nan 0.000 0.448 239 A N -1.115 121.711 122.820 0.010 0.000 1.877 239 A HA -0.102 4.220 4.320 0.004 0.000 0.216 239 A C 2.132 179.596 177.584 -0.201 0.000 1.186 239 A CA 2.012 53.985 52.037 -0.107 0.000 0.620 239 A CB -0.447 18.504 19.000 -0.082 0.000 0.822 239 A HN 0.423 nan 8.150 nan 0.000 0.443 240 M N -1.055 118.462 119.600 -0.138 0.000 2.229 240 M HA -0.016 4.466 4.480 0.004 0.000 0.264 240 M C 2.073 178.320 176.300 -0.088 0.000 1.063 240 M CA 0.941 56.148 55.300 -0.154 0.000 1.114 240 M CB -1.366 31.232 32.600 -0.003 0.000 1.387 240 M HN 0.446 nan 8.290 nan 0.000 0.420 241 L N 0.420 121.602 121.223 -0.068 0.000 2.056 241 L HA -0.109 4.233 4.340 0.004 0.000 0.207 241 L C 2.249 179.131 176.870 0.020 0.000 1.078 241 L CA 1.367 56.218 54.840 0.017 0.000 0.749 241 L CB -0.780 41.322 42.059 0.071 0.000 0.901 241 L HN 0.251 nan 8.230 nan 0.000 0.433 242 L N -0.726 120.442 121.223 -0.091 0.000 1.989 242 L HA -0.192 4.151 4.340 0.004 0.000 0.211 242 L C 2.499 179.179 176.870 -0.318 0.000 1.071 242 L CA 1.784 56.507 54.840 -0.195 0.000 0.749 242 L CB -0.524 41.314 42.059 -0.369 0.000 0.890 242 L HN 0.322 nan 8.230 nan 0.000 0.431 243 A N -0.522 121.998 122.820 -0.500 0.000 1.877 243 A HA -0.258 4.064 4.320 0.004 0.000 0.216 243 A C 1.875 179.334 177.584 -0.209 0.000 1.186 243 A CA 1.929 53.633 52.037 -0.556 0.000 0.620 243 A CB -1.304 17.207 19.000 -0.816 0.000 0.822 243 A HN 0.725 nan 8.150 nan 0.000 0.443 244 W N 0.204 121.543 121.300 0.065 0.000 2.518 244 W HA -0.030 4.630 4.660 0.000 0.000 0.273 244 W C 2.624 179.250 176.519 0.178 0.000 1.247 244 W CA 1.086 58.520 57.345 0.147 0.000 1.288 244 W CB -0.199 29.326 29.460 0.110 0.000 1.107 244 W HN 0.487 nan 8.180 nan 0.000 0.586 245 T N -3.590 111.164 114.554 0.333 0.000 2.985 245 T HA -0.198 4.155 4.350 0.004 0.000 0.266 245 T C 1.428 176.288 174.700 0.267 0.000 1.076 245 T CA 1.465 63.732 62.100 0.279 0.000 1.135 245 T CB -0.605 68.398 68.868 0.226 0.000 0.890 245 T HN 0.243 nan 8.240 nan 0.000 0.480 246 H N 1.402 120.583 119.070 0.186 0.000 2.387 246 H HA 0.095 4.656 4.556 0.009 0.000 0.299 246 H C 2.269 177.669 175.328 0.120 0.000 1.090 246 H CA 1.770 57.947 56.048 0.214 0.000 1.332 246 H CB -0.097 29.807 29.762 0.236 0.000 1.386 246 H HN 0.283 nan 8.280 nan 0.000 0.516 247 K N -0.294 120.158 120.400 0.085 0.000 2.116 247 K HA -0.031 4.291 4.320 0.004 0.000 0.203 247 K C -0.057 176.295 176.600 -0.413 0.000 1.052 247 K CA 1.037 57.224 56.287 -0.167 0.000 0.952 247 K CB 0.300 32.762 32.500 -0.064 0.000 0.729 247 K HN 0.468 nan 8.250 nan 0.000 0.446 248 H N 0.159 119.328 119.070 0.166 0.000 2.317 248 H HA 0.214 4.770 4.556 -0.000 0.000 0.231 248 H C -2.084 173.300 175.328 0.093 0.000 1.442 248 H CA -1.883 54.231 56.048 0.110 0.000 1.336 248 H CB 1.121 30.951 29.762 0.113 0.000 1.533 248 H HN 0.162 nan 8.280 nan 0.000 0.522 249 P HA -0.142 nan 4.420 nan 0.000 0.216 249 P C 0.596 177.954 177.300 0.097 0.000 1.150 249 P CA 1.101 64.259 63.100 0.098 0.000 0.837 249 P CB 0.563 32.288 31.700 0.042 0.000 0.786 250 N N -0.173 118.580 118.700 0.089 0.000 2.380 250 N HA 0.054 4.796 4.740 0.004 0.000 0.255 250 N C -0.019 175.535 175.510 0.073 0.000 1.158 250 N CA 0.076 53.167 53.050 0.069 0.000 0.878 250 N CB -0.190 38.326 38.487 0.048 0.000 1.138 250 N HN 0.097 nan 8.380 nan 0.000 0.509 251 N N 1.394 120.153 118.700 0.098 0.000 2.722 251 N HA 0.069 4.812 4.740 0.004 0.000 0.242 251 N C 0.569 176.117 175.510 0.063 0.000 1.398 251 N CA -0.309 52.782 53.050 0.068 0.000 0.755 251 N CB 0.422 38.941 38.487 0.054 0.000 1.268 251 N HN -0.030 nan 8.380 nan 0.000 0.522 252 L N 2.408 123.668 121.223 0.061 0.000 2.081 252 L HA -0.056 4.286 4.340 0.004 0.000 0.212 252 L C 2.238 179.125 176.870 0.028 0.000 1.080 252 L CA 1.912 56.791 54.840 0.063 0.000 0.754 252 L CB -0.218 41.882 42.059 0.068 0.000 0.893 252 L HN 0.476 nan 8.230 nan 0.000 0.433 253 K N -1.181 119.219 120.400 0.001 0.000 2.009 253 K HA -0.169 4.153 4.320 0.004 0.000 0.210 253 K C 1.923 178.476 176.600 -0.078 0.000 1.049 253 K CA 2.097 58.367 56.287 -0.029 0.000 0.929 253 K CB -0.228 32.251 32.500 -0.035 0.000 0.714 253 K HN 0.251 nan 8.250 nan 0.000 0.440 254 V N 1.261 121.101 119.914 -0.123 0.000 2.343 254 V HA -0.232 3.890 4.120 0.004 0.000 0.247 254 V C 2.426 178.372 176.094 -0.248 0.000 1.051 254 V CA 1.913 64.064 62.300 -0.249 0.000 1.036 254 V CB -0.623 30.956 31.823 -0.407 0.000 0.654 254 V HN 0.527 nan 8.190 nan 0.000 0.451 255 A N -1.103 121.669 122.820 -0.081 0.000 1.908 255 A HA -0.271 4.052 4.320 0.004 0.000 0.218 255 A C 2.349 179.913 177.584 -0.034 0.000 1.181 255 A CA 2.320 54.391 52.037 0.056 0.000 0.627 255 A CB -1.096 18.021 19.000 0.195 0.000 0.818 255 A HN 0.591 nan 8.150 nan 0.000 0.445 256 C N -0.722 118.556 119.300 -0.037 0.000 2.466 256 C HA -0.041 4.421 4.460 0.004 0.000 0.278 256 C C 2.631 177.550 174.990 -0.119 0.000 1.288 256 C CA 1.028 60.016 59.018 -0.050 0.000 1.722 256 C CB -1.241 26.516 27.740 0.028 0.000 2.017 256 C HN 0.683 nan 8.230 nan 0.000 0.488 257 E N 0.705 120.819 120.200 -0.144 0.000 2.110 257 E HA -0.196 4.157 4.350 0.004 0.000 0.193 257 E C 2.136 178.587 176.600 -0.249 0.000 0.988 257 E CA 1.009 57.307 56.400 -0.170 0.000 0.804 257 E CB -0.108 29.491 29.700 -0.168 0.000 0.745 257 E HN 0.612 nan 8.360 nan 0.000 0.458 258 K N 0.113 120.279 120.400 -0.389 0.000 2.062 258 K HA -0.046 4.276 4.320 0.004 0.000 0.205 258 K C 2.303 178.654 176.600 -0.416 0.000 1.051 258 K CA 1.333 57.256 56.287 -0.607 0.000 0.941 258 K CB -0.025 31.687 32.500 -1.313 0.000 0.719 258 K HN 0.017 nan 8.250 nan 0.000 0.440 259 T N 1.048 115.423 114.554 -0.298 0.000 2.708 259 T HA -0.118 4.234 4.350 0.004 0.000 0.266 259 T C 1.930 176.486 174.700 -0.240 0.000 1.037 259 T CA 1.226 63.216 62.100 -0.183 0.000 1.146 259 T CB -0.139 68.490 68.868 -0.398 0.000 0.865 259 T HN -0.057 nan 8.240 nan 0.000 0.435 260 V N 1.074 120.860 119.914 -0.213 0.000 2.667 260 V HA -0.088 4.034 4.120 0.004 0.000 0.252 260 V C 2.621 178.670 176.094 -0.074 0.000 1.065 260 V CA 1.405 63.652 62.300 -0.087 0.000 1.083 260 V CB -0.458 31.364 31.823 -0.003 0.000 0.692 260 V HN 0.410 nan 8.190 nan 0.000 0.468 261 S N -0.661 114.966 115.700 -0.123 0.000 2.406 261 S HA -0.148 4.324 4.470 0.004 0.000 0.228 261 S C 2.112 176.676 174.600 -0.059 0.000 1.020 261 S CA 1.689 59.797 58.200 -0.154 0.000 0.965 261 S CB -0.165 62.947 63.200 -0.146 0.000 0.798 261 S HN 0.661 nan 8.310 nan 0.000 0.488 262 T N 2.652 117.229 114.554 0.039 0.000 2.737 262 T HA 0.033 4.385 4.350 0.004 0.000 0.265 262 T C 1.738 176.487 174.700 0.081 0.000 1.038 262 T CA 0.974 63.163 62.100 0.147 0.000 1.144 262 T CB -0.381 68.592 68.868 0.175 0.000 0.866 262 T HN 0.222 nan 8.240 nan 0.000 0.434 263 L N 0.214 121.448 121.223 0.018 0.000 2.079 263 L HA -0.144 4.198 4.340 0.004 0.000 0.210 263 L C 2.470 179.301 176.870 -0.064 0.000 1.081 263 L CA 1.590 56.419 54.840 -0.018 0.000 0.752 263 L CB -0.519 41.547 42.059 0.011 0.000 0.896 263 L HN 0.406 nan 8.230 nan 0.000 0.433 264 H N -1.151 117.830 119.070 -0.147 0.000 2.321 264 H HA -0.185 4.373 4.556 0.004 0.000 0.300 264 H C 2.294 177.526 175.328 -0.161 0.000 1.087 264 H CA 1.911 57.841 56.048 -0.197 0.000 1.319 264 H CB 0.060 29.648 29.762 -0.290 0.000 1.379 264 H HN 0.317 nan 8.280 nan 0.000 0.501 265 H N -0.702 118.338 119.070 -0.050 0.000 2.389 265 H HA -0.058 4.500 4.556 0.003 0.000 0.299 265 H C 2.579 177.832 175.328 -0.125 0.000 1.081 265 H CA 1.359 57.359 56.048 -0.081 0.000 1.345 265 H CB -0.238 29.544 29.762 0.032 0.000 1.393 265 H HN 0.301 nan 8.280 nan 0.000 0.520 266 V N 1.373 121.295 119.914 0.013 0.000 2.358 266 V HA -0.202 3.920 4.120 0.004 0.000 0.246 266 V C 2.742 178.744 176.094 -0.153 0.000 1.047 266 V CA 1.252 63.519 62.300 -0.056 0.000 1.035 266 V CB -0.540 31.246 31.823 -0.062 0.000 0.658 266 V HN 0.252 nan 8.190 nan 0.000 0.452 267 L N -0.646 120.417 121.223 -0.267 0.000 2.217 267 L HA -0.136 4.206 4.340 0.004 0.000 0.211 267 L C 2.550 179.288 176.870 -0.221 0.000 1.107 267 L CA 0.973 55.579 54.840 -0.389 0.000 0.783 267 L CB -0.481 41.228 42.059 -0.583 0.000 0.919 267 L HN 0.334 nan 8.230 nan 0.000 0.442 268 Q N 0.630 120.278 119.800 -0.253 0.000 2.079 268 Q HA -0.182 4.161 4.340 0.004 0.000 0.200 268 Q C 2.287 178.247 176.000 -0.067 0.000 0.974 268 Q CA 1.535 57.229 55.803 -0.182 0.000 0.840 268 Q CB -0.115 28.465 28.738 -0.264 0.000 0.898 268 Q HN 0.231 nan 8.270 nan 0.000 0.430 269 R N -1.114 119.354 120.500 -0.054 0.000 2.115 269 R HA -0.082 4.261 4.340 0.004 0.000 0.230 269 R C 1.645 177.948 176.300 0.006 0.000 1.111 269 R CA 1.714 57.806 56.100 -0.014 0.000 0.976 269 R CB -0.102 30.192 30.300 -0.009 0.000 0.870 269 R HN 0.259 nan 8.270 nan 0.000 0.445 270 T N 1.120 115.675 114.554 0.003 0.000 2.857 270 T HA -0.023 4.329 4.350 0.004 0.000 0.266 270 T C 1.653 176.432 174.700 0.131 0.000 1.048 270 T CA 0.569 62.712 62.100 0.072 0.000 1.139 270 T CB 0.016 68.936 68.868 0.087 0.000 0.874 270 T HN 0.086 nan 8.240 nan 0.000 0.455 271 I N 1.712 122.359 120.570 0.127 0.000 2.394 271 I HA -0.078 4.094 4.170 0.004 0.000 0.251 271 I C 2.409 178.571 176.117 0.076 0.000 1.136 271 I CA 1.196 62.582 61.300 0.143 0.000 1.425 271 I CB -0.908 37.176 38.000 0.139 0.000 1.079 271 I HN 0.243 nan 8.210 nan 0.000 0.425 272 Q N -0.144 119.686 119.800 0.050 0.000 1.967 272 Q HA -0.177 4.165 4.340 0.004 0.000 0.202 272 Q C 2.562 178.585 176.000 0.039 0.000 0.985 272 Q CA 1.842 57.667 55.803 0.036 0.000 0.839 272 Q CB -1.058 27.696 28.738 0.026 0.000 0.906 272 Q HN 0.445 nan 8.270 nan 0.000 0.423 273 C N 0.974 120.300 119.300 0.042 0.000 2.411 273 C HA -0.081 4.382 4.460 0.004 0.000 0.279 273 C C 2.887 177.905 174.990 0.047 0.000 1.288 273 C CA 0.526 59.569 59.018 0.042 0.000 1.764 273 C CB -1.316 26.450 27.740 0.043 0.000 1.974 273 C HN 0.605 nan 8.230 nan 0.000 0.498 274 A N 0.742 123.598 122.820 0.060 0.000 1.883 274 A HA -0.239 4.083 4.320 0.004 0.000 0.217 274 A C 2.169 179.771 177.584 0.031 0.000 1.186 274 A CA 1.887 53.954 52.037 0.050 0.000 0.624 274 A CB -0.496 18.538 19.000 0.057 0.000 0.822 274 A HN 0.684 nan 8.150 nan 0.000 0.444 275 K N -0.491 119.928 120.400 0.031 0.000 2.032 275 K HA -0.092 4.230 4.320 0.004 0.000 0.209 275 K C 2.365 178.977 176.600 0.019 0.000 1.048 275 K CA 1.197 57.496 56.287 0.021 0.000 0.927 275 K CB -0.387 32.126 32.500 0.023 0.000 0.712 275 K HN 0.446 nan 8.250 nan 0.000 0.441 276 A N 1.586 124.420 122.820 0.023 0.000 1.892 276 A HA -0.266 4.056 4.320 0.004 0.000 0.218 276 A C 1.948 179.544 177.584 0.019 0.000 1.188 276 A CA 1.668 53.718 52.037 0.020 0.000 0.631 276 A CB -0.587 18.426 19.000 0.022 0.000 0.822 276 A HN 0.390 nan 8.150 nan 0.000 0.447 277 Q N -0.798 119.016 119.800 0.023 0.000 2.488 277 Q HA 0.314 4.656 4.340 0.004 0.000 0.211 277 Q C 0.795 176.806 176.000 0.018 0.000 0.967 277 Q CA 0.415 56.231 55.803 0.022 0.000 0.926 277 Q CB -0.242 28.514 28.738 0.030 0.000 0.992 277 Q HN 0.682 nan 8.270 nan 0.000 0.506 283 R N 6.022 126.511 120.500 -0.017 0.000 3.130 283 R HA 0.625 4.967 4.340 0.004 0.000 0.261 283 R C -3.032 173.248 176.300 -0.034 0.000 1.683 283 R CA -0.899 55.184 56.100 -0.029 0.000 1.095 283 R CB 1.274 31.556 30.300 -0.031 0.000 1.421 283 R HN 0.627 nan 8.270 nan 0.000 0.454 284 P HA 0.048 nan 4.420 nan 0.000 0.263 284 P C -0.506 176.757 177.300 -0.062 0.000 1.175 284 P CA 0.165 63.239 63.100 -0.042 0.000 0.761 284 P CB 0.722 32.392 31.700 -0.050 0.000 0.794 285 S N 3.441 119.113 115.700 -0.046 0.000 2.669 285 S HA 0.362 4.834 4.470 0.004 0.000 0.270 285 S C -1.723 172.806 174.600 -0.118 0.000 1.225 285 S CA -1.225 56.935 58.200 -0.067 0.000 0.991 285 S CB 0.565 63.753 63.200 -0.020 0.000 0.987 285 S HN 0.180 nan 8.310 nan 0.000 0.552 286 P HA -0.140 nan 4.420 nan 0.000 0.217 286 P C 1.552 178.667 177.300 -0.309 0.000 1.148 286 P CA 1.229 64.087 63.100 -0.404 0.000 0.828 286 P CB -0.004 31.170 31.700 -0.877 0.000 0.783 287 M N -0.781 118.758 119.600 -0.101 0.000 2.077 287 M HA -0.219 4.263 4.480 0.004 0.000 0.261 287 M C 1.907 178.284 176.300 0.129 0.000 1.070 287 M CA 1.861 57.282 55.300 0.202 0.000 1.125 287 M CB -0.417 32.353 32.600 0.283 0.000 1.339 287 M HN -0.116 nan 8.290 nan 0.000 0.409 288 Q N -0.017 119.826 119.800 0.073 0.000 2.364 288 Q HA -0.082 4.261 4.340 0.004 0.000 0.207 288 Q C 1.416 177.465 176.000 0.082 0.000 0.970 288 Q CA 0.823 56.667 55.803 0.068 0.000 0.888 288 Q CB -0.081 28.680 28.738 0.038 0.000 0.951 288 Q HN 0.533 nan 8.270 nan 0.000 0.469 289 L N 0.643 121.906 121.223 0.067 0.000 2.628 289 L HA 0.099 4.442 4.340 0.004 0.000 0.229 289 L C 0.224 177.235 176.870 0.236 0.000 1.137 289 L CA -0.296 54.608 54.840 0.107 0.000 0.909 289 L CB 0.277 42.294 42.059 -0.069 0.000 1.137 289 L HN 0.085 nan 8.230 nan 0.000 0.470 290 E N 1.590 121.928 120.200 0.229 0.000 2.414 290 E HA 0.100 4.453 4.350 0.004 0.000 0.263 290 E C 0.003 176.764 176.600 0.268 0.000 1.000 290 E CA 0.016 56.599 56.400 0.306 0.000 0.914 290 E CB 1.034 30.935 29.700 0.335 0.000 0.948 290 E HN 0.211 nan 8.360 nan 0.000 0.444 291 L N 3.448 124.820 121.223 0.249 0.000 2.540 291 L HA -0.057 4.286 4.340 0.004 0.000 0.276 291 L C 1.269 178.095 176.870 -0.072 0.000 1.212 291 L CA 0.264 55.147 54.840 0.072 0.000 0.893 291 L CB 0.120 42.189 42.059 0.017 0.000 1.138 291 L HN 0.115 nan 8.230 nan 0.000 0.491 292 R N 3.486 123.942 120.500 -0.072 0.000 3.710 292 R HA 0.024 4.366 4.340 0.004 0.000 0.201 292 R C 0.717 176.897 176.300 -0.199 0.000 1.641 292 R CA -0.225 55.809 56.100 -0.111 0.000 1.390 292 R CB -0.057 30.222 30.300 -0.036 0.000 1.341 292 R HN 0.652 nan 8.270 nan 0.000 0.728 293 M N 1.229 120.559 119.600 -0.450 0.000 2.091 293 M HA -0.163 4.320 4.480 0.004 0.000 0.259 293 M C 1.847 178.044 176.300 -0.172 0.000 1.076 293 M CA 1.863 56.925 55.300 -0.398 0.000 1.111 293 M CB -0.645 31.416 32.600 -0.898 0.000 1.291 293 M HN 0.186 nan 8.290 nan 0.000 0.417 294 V N 0.499 120.209 119.914 -0.340 0.000 2.250 294 V HA -0.372 3.750 4.120 0.004 0.000 0.253 294 V C 2.272 178.354 176.094 -0.020 0.000 1.065 294 V CA 2.418 64.554 62.300 -0.274 0.000 1.039 294 V CB -0.898 30.753 31.823 -0.286 0.000 0.647 294 V HN 0.626 nan 8.190 nan 0.000 0.446 295 Q N -0.503 119.272 119.800 -0.042 0.000 2.508 295 Q HA -0.058 4.284 4.340 0.004 0.000 0.214 295 Q C 1.930 177.947 176.000 0.027 0.000 0.979 295 Q CA 1.153 56.957 55.803 0.000 0.000 0.911 295 Q CB -0.187 28.543 28.738 -0.013 0.000 0.969 295 Q HN 0.544 nan 8.270 nan 0.000 0.504 296 S N -0.411 115.318 115.700 0.048 0.000 2.557 296 S HA 0.089 4.561 4.470 0.004 0.000 0.223 296 S C 1.245 175.902 174.600 0.095 0.000 0.969 296 S CA -0.337 57.898 58.200 0.058 0.000 0.927 296 S CB 0.173 63.398 63.200 0.042 0.000 0.806 296 S HN 0.308 nan 8.310 nan 0.000 0.489 297 K N 1.972 122.468 120.400 0.161 0.000 2.097 297 K HA -0.250 4.072 4.320 0.004 0.000 0.214 297 K C 2.107 178.739 176.600 0.053 0.000 1.052 297 K CA 1.574 57.945 56.287 0.139 0.000 0.932 297 K CB -0.065 32.550 32.500 0.193 0.000 0.716 297 K HN 0.046 nan 8.250 nan 0.000 0.455 298 R N 0.774 121.299 120.500 0.042 0.000 2.092 298 R HA -0.072 4.271 4.340 0.004 0.000 0.231 298 R C 1.758 178.063 176.300 0.008 0.000 1.119 298 R CA 1.884 57.994 56.100 0.017 0.000 0.970 298 R CB -0.152 30.149 30.300 0.000 0.000 0.864 298 R HN 0.387 nan 8.270 nan 0.000 0.440 299 D N -0.349 120.047 120.400 -0.006 0.000 2.264 299 D HA -0.091 4.552 4.640 0.004 0.000 0.208 299 D C 1.709 178.071 176.300 0.104 0.000 0.966 299 D CA 0.978 54.970 54.000 -0.014 0.000 0.864 299 D CB 0.084 40.858 40.800 -0.045 0.000 0.933 299 D HN 0.293 nan 8.370 nan 0.000 0.499 300 I N 0.995 121.625 120.570 0.100 0.000 2.333 300 I HA -0.160 4.012 4.170 0.004 0.000 0.246 300 I C 2.242 178.467 176.117 0.180 0.000 1.106 300 I CA 0.804 62.184 61.300 0.133 0.000 1.411 300 I CB -0.035 37.979 38.000 0.023 0.000 1.082 300 I HN -0.132 nan 8.210 nan 0.000 0.420 301 E N 0.108 120.370 120.200 0.104 0.000 2.110 301 E HA -0.225 4.128 4.350 0.004 0.000 0.193 301 E C 0.162 176.904 176.600 0.237 0.000 0.988 301 E CA 1.158 57.630 56.400 0.119 0.000 0.804 301 E CB 0.122 29.853 29.700 0.052 0.000 0.745 301 E HN 0.302 nan 8.360 nan 0.000 0.458 302 D N -0.548 119.966 120.400 0.190 0.000 2.634 302 D HA 0.071 4.713 4.640 0.004 0.000 0.236 302 D C -2.810 173.527 176.300 0.060 0.000 1.323 302 D CA -1.347 52.743 54.000 0.150 0.000 0.884 302 D CB 0.761 41.618 40.800 0.096 0.000 1.496 302 D HN -0.198 nan 8.370 nan 0.000 0.525 303 P HA 0.156 nan 4.420 nan 0.000 0.276 303 P C -0.084 177.242 177.300 0.045 0.000 1.243 303 P CA -0.278 62.860 63.100 0.064 0.000 0.768 303 P CB 1.143 32.923 31.700 0.134 0.000 0.856 304 E N 3.451 123.703 120.200 0.087 0.000 2.415 304 E HA 0.056 4.408 4.350 0.004 0.000 0.263 304 E C -0.067 176.615 176.600 0.136 0.000 0.995 304 E CA -0.500 55.953 56.400 0.088 0.000 0.915 304 E CB 0.394 30.148 29.700 0.090 0.000 0.951 304 E HN 0.287 nan 8.360 nan 0.000 0.449 305 I N 6.575 127.142 120.570 -0.004 0.000 2.436 305 I HA -0.072 4.101 4.170 0.004 0.000 0.289 305 I C 1.219 177.289 176.117 -0.079 0.000 1.083 305 I CA 0.207 61.465 61.300 -0.070 0.000 1.372 305 I CB 0.465 38.397 38.000 -0.114 0.000 1.408 305 I HN 0.448 nan 8.210 nan 0.000 0.516 306 V N 4.805 124.626 119.914 -0.155 0.000 3.643 306 V HA 0.307 4.429 4.120 0.004 0.000 0.280 306 V C 0.417 176.384 176.094 -0.212 0.000 1.351 306 V CA -0.043 62.130 62.300 -0.213 0.000 1.073 306 V CB 0.672 32.240 31.823 -0.424 0.000 0.863 306 V HN 0.450 nan 8.190 nan 0.000 0.436 307 V N 1.369 121.176 119.914 -0.179 0.000 2.567 307 V HA 0.545 4.667 4.120 0.004 0.000 0.298 307 V C -0.753 175.284 176.094 -0.095 0.000 1.047 307 V CA -0.347 61.878 62.300 -0.125 0.000 0.880 307 V CB 1.850 33.602 31.823 -0.117 0.000 1.009 307 V HN 0.651 nan 8.190 nan 0.000 0.429 308 Q N 5.177 124.933 119.800 -0.074 0.000 2.259 308 Q HA 0.784 5.127 4.340 0.004 0.000 0.249 308 Q C -0.055 175.915 176.000 -0.050 0.000 0.914 308 Q CA 0.146 55.910 55.803 -0.066 0.000 0.904 308 Q CB 1.780 30.484 28.738 -0.058 0.000 1.213 308 Q HN 1.079 nan 8.270 nan 0.000 0.428 309 A N 2.813 125.605 122.820 -0.046 0.000 2.302 309 A HA 0.476 4.798 4.320 0.004 0.000 0.285 309 A C -0.352 177.217 177.584 -0.026 0.000 1.105 309 A CA -0.465 51.555 52.037 -0.028 0.000 0.816 309 A CB 0.883 19.870 19.000 -0.022 0.000 1.067 309 A HN 0.789 nan 8.150 nan 0.000 0.489 310 T N 1.340 115.883 114.554 -0.018 0.000 2.856 310 T HA 0.410 4.762 4.350 0.004 0.000 0.292 310 T C 0.010 174.703 174.700 -0.012 0.000 0.980 310 T CA -0.174 61.915 62.100 -0.018 0.000 1.091 310 T CB 0.840 69.697 68.868 -0.018 0.000 0.936 310 T HN 0.391 nan 8.240 nan 0.000 0.503 311 V N 5.456 125.363 119.914 -0.013 0.000 2.461 311 V HA 0.344 4.466 4.120 0.004 0.000 0.275 311 V C 0.342 176.434 176.094 -0.004 0.000 1.047 311 V CA -0.396 61.900 62.300 -0.007 0.000 0.955 311 V CB 0.589 32.406 31.823 -0.009 0.000 0.988 311 V HN 0.680 nan 8.190 nan 0.000 0.471 312 L N 0.000 121.224 121.223 0.002 0.000 2.949 312 L HA 0.000 4.342 4.340 0.004 0.000 0.249 312 L CA 0.000 54.842 54.840 0.003 0.000 0.813 312 L CB 0.000 42.064 42.059 0.008 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502