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 3li3_1_A DATA FIRST_RESID 2 DATA SEQUENCE EIPVIEPLFT KVTEDIPGAE GPVFDKNGDF YIVAPEVEVN GKPAGEILRI DATA SEQUENCE DLKTGKKTVI CKPEVNGYGG IPAGCQCDRD ANQLFVADMR LGLLVVQTDG DATA SEQUENCE TFEEIAKKDS EGRRMQGCNE CAFDYEGNLW ITAPAGEVAP ADYTRSMQEK DATA SEQUENCE FGSIYCFTTD GQMIQVDTAF QFPNGIAVRH MNDGRPYQLI VAETPTKKLW DATA SEQUENCE SYDIKGPAKI ENKKVWGHIP GTHEGGADGM DFDEDNNLLV ANWGSSHIEV DATA SEQUENCE FGPDGGQPKM RIRCPFEKPS NLHFKPQTKT IFVTEHENNA VWKFEWQRNG DATA SEQUENCE KKQYCETLKF GIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.576 176.600 -0.040 0.000 1.382 2 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 2 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 3 I N 3.370 123.908 120.570 -0.054 0.000 2.662 3 I HA 0.203 4.398 4.170 0.042 0.000 0.285 3 I C -1.624 174.468 176.117 -0.041 0.000 1.161 3 I CA -1.934 59.331 61.300 -0.057 0.000 1.415 3 I CB 0.013 37.960 38.000 -0.089 0.000 1.385 3 I HN 0.492 nan 8.210 nan 0.000 0.552 4 P HA 0.155 nan 4.420 nan 0.000 0.268 4 P C -0.615 176.690 177.300 0.008 0.000 1.205 4 P CA -0.043 63.055 63.100 -0.004 0.000 0.771 4 P CB 1.234 32.939 31.700 0.008 0.000 0.858 5 V N 4.465 124.389 119.914 0.016 0.000 2.588 5 V HA 0.432 4.577 4.120 0.042 0.000 0.304 5 V C 0.527 176.645 176.094 0.039 0.000 1.042 5 V CA -0.761 61.562 62.300 0.038 0.000 0.877 5 V CB 1.682 33.531 31.823 0.043 0.000 0.996 5 V HN 0.492 nan 8.190 nan 0.000 0.425 6 I N 0.909 121.513 120.570 0.057 0.000 2.648 6 I HA 0.732 4.927 4.170 0.042 0.000 0.304 6 I C -0.422 175.703 176.117 0.014 0.000 1.009 6 I CA -0.528 60.802 61.300 0.050 0.000 1.114 6 I CB 2.266 40.326 38.000 0.100 0.000 1.293 6 I HN 0.598 nan 8.210 nan 0.000 0.449 7 E N 5.278 125.480 120.200 0.003 0.000 3.037 7 E HA 0.350 4.725 4.350 0.042 0.000 0.220 7 E C -2.387 174.225 176.600 0.021 0.000 1.142 7 E CA -1.622 54.766 56.400 -0.020 0.000 0.888 7 E CB 0.705 30.376 29.700 -0.049 0.000 1.329 7 E HN 0.578 nan 8.360 nan 0.000 0.409 8 P HA 0.084 nan 4.420 nan 0.000 0.274 8 P C -0.425 176.910 177.300 0.059 0.000 1.256 8 P CA -0.732 62.379 63.100 0.018 0.000 0.795 8 P CB 1.018 32.705 31.700 -0.021 0.000 1.038 9 L N 1.375 122.628 121.223 0.049 0.000 2.361 9 L HA 0.305 4.670 4.340 0.042 0.000 0.278 9 L C -0.829 176.103 176.870 0.102 0.000 1.113 9 L CA 0.050 54.956 54.840 0.110 0.000 0.849 9 L CB -0.919 41.190 42.059 0.083 0.000 1.155 9 L HN 0.088 nan 8.230 nan 0.000 0.452 10 F N 3.209 123.209 119.950 0.085 0.000 2.420 10 F HA 0.482 5.033 4.527 0.040 0.000 0.342 10 F C 0.671 176.705 175.800 0.389 0.000 1.113 10 F CA -0.316 57.814 58.000 0.217 0.000 1.059 10 F CB 1.664 40.692 39.000 0.046 0.000 1.128 10 F HN 0.389 nan 8.300 nan 0.000 0.475 11 T N 3.584 118.439 114.554 0.501 0.000 2.779 11 T HA 0.243 4.618 4.350 0.042 0.000 0.280 11 T C -0.363 174.512 174.700 0.291 0.000 0.987 11 T CA -0.885 61.419 62.100 0.339 0.000 0.966 11 T CB 1.107 70.057 68.868 0.137 0.000 0.933 11 T HN 0.401 nan 8.240 nan 0.000 0.442 12 K N 2.667 123.055 120.400 -0.019 0.000 2.368 12 K HA 0.301 4.646 4.320 0.042 0.000 0.282 12 K C 0.602 177.062 176.600 -0.233 0.000 1.035 12 K CA -0.155 55.803 56.287 -0.548 0.000 0.973 12 K CB 0.389 32.343 32.500 -0.910 0.000 0.957 12 K HN 0.323 nan 8.250 nan 0.000 0.474 13 V N 2.189 121.995 119.914 -0.180 0.000 2.521 13 V HA 0.088 4.233 4.120 0.042 0.000 0.239 13 V C 0.824 176.896 176.094 -0.036 0.000 1.053 13 V CA 0.997 63.290 62.300 -0.012 0.000 1.073 13 V CB 0.698 32.619 31.823 0.163 0.000 0.746 13 V HN 0.950 nan 8.190 nan 0.000 0.476 14 T N -0.541 113.966 114.554 -0.077 0.000 2.769 14 T HA 0.526 4.901 4.350 0.042 0.000 0.306 14 T C -1.851 172.784 174.700 -0.109 0.000 1.400 14 T CA -0.473 61.590 62.100 -0.063 0.000 1.007 14 T CB 2.106 70.981 68.868 0.011 0.000 1.392 14 T HN 0.631 nan 8.240 nan 0.000 0.500 15 E N 0.420 120.573 120.200 -0.078 0.000 2.442 15 E HA 0.509 4.884 4.350 0.042 0.000 0.271 15 E C -1.449 175.132 176.600 -0.032 0.000 1.002 15 E CA -0.888 55.471 56.400 -0.068 0.000 0.864 15 E CB 0.852 30.495 29.700 -0.095 0.000 1.573 15 E HN 0.545 nan 8.360 nan 0.000 0.456 16 D N 0.051 120.441 120.400 -0.018 0.000 2.739 16 D HA -0.131 4.534 4.640 0.042 0.000 0.240 16 D C -0.726 175.568 176.300 -0.009 0.000 1.114 16 D CA 0.920 54.914 54.000 -0.011 0.000 0.695 16 D CB -1.267 39.524 40.800 -0.015 0.000 1.078 16 D HN 0.410 nan 8.370 nan 0.000 0.434 17 I N 0.333 120.903 120.570 -0.000 0.000 2.464 17 I HA 0.195 4.390 4.170 0.042 0.000 0.277 17 I C -2.318 173.797 176.117 -0.004 0.000 1.040 17 I CA -1.873 59.426 61.300 -0.003 0.000 1.153 17 I CB 1.686 39.690 38.000 0.007 0.000 1.274 17 I HN -0.377 nan 8.210 nan 0.000 0.469 18 P HA -0.009 nan 4.420 nan 0.000 0.255 18 P C 0.938 178.184 177.300 -0.090 0.000 1.173 18 P CA 0.833 63.904 63.100 -0.048 0.000 0.780 18 P CB 0.325 31.998 31.700 -0.045 0.000 0.758 19 G N 3.373 112.060 108.800 -0.189 0.000 2.198 19 G HA2 -0.220 3.765 3.960 0.042 0.000 0.260 19 G HA3 -0.220 3.765 3.960 0.042 0.000 0.260 19 G C 0.477 175.319 174.900 -0.097 0.000 1.025 19 G CA -0.170 44.674 45.100 -0.427 0.000 0.769 19 G HN 0.835 nan 8.290 nan 0.000 0.507 20 A N -0.655 122.214 122.820 0.081 0.000 2.589 20 A HA 0.359 4.704 4.320 0.042 0.000 0.265 20 A C 0.788 178.545 177.584 0.288 0.000 0.973 20 A CA 1.783 53.925 52.037 0.174 0.000 0.902 20 A CB 0.118 19.231 19.000 0.188 0.000 0.846 20 A HN 0.613 nan 8.150 nan 0.000 0.489 21 E N 0.792 121.090 120.200 0.163 0.000 2.442 21 E HA 0.520 4.895 4.350 0.042 0.000 0.271 21 E C 0.536 177.175 176.600 0.065 0.000 1.002 21 E CA -0.008 56.487 56.400 0.158 0.000 0.864 21 E CB 1.523 31.317 29.700 0.158 0.000 1.573 21 E HN 1.637 nan 8.360 nan 0.000 0.456 22 G N 3.000 111.839 108.800 0.065 0.000 2.424 22 G HA2 -0.190 3.795 3.960 0.042 0.000 0.294 22 G HA3 -0.190 3.795 3.960 0.042 0.000 0.294 22 G C -2.253 172.605 174.900 -0.069 0.000 0.939 22 G CA 0.208 45.314 45.100 0.010 0.000 1.143 22 G HN 0.130 nan 8.290 nan 0.000 0.507 23 P HA 0.447 nan 4.420 nan 0.000 0.271 23 P C -0.103 177.024 177.300 -0.290 0.000 1.216 23 P CA 0.002 63.030 63.100 -0.120 0.000 0.771 23 P CB 2.183 34.039 31.700 0.259 0.000 0.864 24 V N 4.342 123.993 119.914 -0.439 0.000 3.147 24 V HA 0.514 4.659 4.120 0.042 0.000 0.299 24 V C -1.718 174.285 176.094 -0.152 0.000 1.302 24 V CA -0.738 61.291 62.300 -0.452 0.000 1.015 24 V CB 1.966 33.622 31.823 -0.278 0.000 1.086 24 V HN 0.256 nan 8.190 nan 0.000 0.437 25 F N 4.105 124.199 119.950 0.239 0.000 2.469 25 F HA 0.621 5.172 4.527 0.040 0.000 0.332 25 F C 0.343 176.311 175.800 0.280 0.000 1.103 25 F CA -0.393 57.810 58.000 0.338 0.000 0.979 25 F CB 1.660 40.862 39.000 0.336 0.000 1.137 25 F HN 0.786 nan 8.300 nan 0.000 0.463 26 D N 1.436 122.114 120.400 0.462 0.000 2.511 26 D HA 0.193 4.858 4.640 0.042 0.000 0.276 26 D C 0.490 176.952 176.300 0.270 0.000 1.220 26 D CA -0.474 53.713 54.000 0.311 0.000 1.077 26 D CB 0.542 41.504 40.800 0.269 0.000 1.126 26 D HN 0.449 nan 8.370 nan 0.000 0.583 27 K N -1.084 119.427 120.400 0.184 0.000 2.362 27 K HA 0.017 4.362 4.320 0.042 0.000 0.200 27 K C 0.885 177.562 176.600 0.129 0.000 1.046 27 K CA 0.578 56.945 56.287 0.134 0.000 0.952 27 K CB -0.135 32.417 32.500 0.086 0.000 0.753 27 K HN 0.296 nan 8.250 nan 0.000 0.466 28 N N -0.149 118.645 118.700 0.157 0.000 2.280 28 N HA 0.016 4.781 4.740 0.042 0.000 0.192 28 N C 0.886 176.488 175.510 0.154 0.000 1.109 28 N CA 0.861 53.991 53.050 0.135 0.000 0.855 28 N CB 1.318 39.882 38.487 0.128 0.000 0.974 28 N HN 0.358 nan 8.380 nan 0.000 0.482 29 G N 0.712 109.643 108.800 0.218 0.000 2.175 29 G HA2 -0.210 3.775 3.960 0.042 0.000 0.244 29 G HA3 -0.210 3.775 3.960 0.042 0.000 0.244 29 G C -0.342 174.781 174.900 0.372 0.000 0.982 29 G CA -0.208 45.048 45.100 0.259 0.000 0.641 29 G HN 0.244 nan 8.290 nan 0.000 0.527 30 D N -0.327 120.254 120.400 0.301 0.000 2.341 30 D HA 0.492 5.157 4.640 0.042 0.000 0.245 30 D C -0.225 176.142 176.300 0.112 0.000 1.106 30 D CA 0.138 54.228 54.000 0.149 0.000 0.905 30 D CB 1.006 41.825 40.800 0.032 0.000 1.202 30 D HN 0.053 nan 8.370 nan 0.000 0.426 31 F N 2.414 122.112 119.950 -0.421 0.000 2.436 31 F HA 0.350 4.901 4.527 0.040 0.000 0.340 31 F C -1.222 174.156 175.800 -0.703 0.000 1.113 31 F CA -0.689 56.883 58.000 -0.713 0.000 1.022 31 F CB 0.555 39.051 39.000 -0.840 0.000 1.128 31 F HN 0.157 nan 8.300 nan 0.000 0.466 32 Y N 5.569 125.302 120.300 -0.946 0.000 2.536 32 Y HA 0.761 5.336 4.550 0.042 0.000 0.347 32 Y C -0.484 174.863 175.900 -0.921 0.000 1.000 32 Y CA -1.188 56.480 58.100 -0.720 0.000 1.051 32 Y CB 1.850 40.081 38.460 -0.381 0.000 1.259 32 Y HN 0.382 nan 8.280 nan 0.000 0.468 33 I N 1.660 121.985 120.570 -0.409 0.000 3.006 33 I HA 0.585 4.780 4.170 0.042 0.000 0.306 33 I C -1.177 174.853 176.117 -0.146 0.000 1.250 33 I CA -1.389 59.723 61.300 -0.313 0.000 0.996 33 I CB 2.498 40.327 38.000 -0.284 0.000 1.261 33 I HN 0.390 nan 8.210 nan 0.000 0.442 34 V N 0.689 120.548 119.914 -0.092 0.000 2.769 34 V HA 0.941 5.086 4.120 0.042 0.000 0.312 34 V C -0.166 175.905 176.094 -0.039 0.000 1.058 34 V CA -0.605 61.656 62.300 -0.066 0.000 0.952 34 V CB 1.670 33.456 31.823 -0.062 0.000 1.019 34 V HN 0.837 nan 8.190 nan 0.000 0.445 35 A N 3.992 126.782 122.820 -0.049 0.000 2.802 35 A HA 0.708 5.053 4.320 0.042 0.000 0.344 35 A C -1.414 176.137 177.584 -0.056 0.000 1.215 35 A CA -1.374 50.637 52.037 -0.043 0.000 0.821 35 A CB 0.643 19.615 19.000 -0.045 0.000 1.099 35 A HN 0.756 nan 8.150 nan 0.000 0.479 36 P HA -0.136 nan 4.420 nan 0.000 0.221 36 P C 0.504 177.759 177.300 -0.074 0.000 1.150 36 P CA 1.159 64.222 63.100 -0.061 0.000 0.800 36 P CB 0.373 32.053 31.700 -0.033 0.000 0.787 37 E N -0.348 119.807 120.200 -0.075 0.000 2.403 37 E HA 0.129 4.504 4.350 0.042 0.000 0.188 37 E C -0.054 176.510 176.600 -0.061 0.000 1.056 37 E CA -0.327 56.029 56.400 -0.073 0.000 0.892 37 E CB 0.253 29.904 29.700 -0.081 0.000 1.049 37 E HN 0.051 nan 8.360 nan 0.000 0.465 38 V N 2.075 121.953 119.914 -0.061 0.000 2.508 38 V HA 0.067 4.212 4.120 0.042 0.000 0.281 38 V C 0.267 176.329 176.094 -0.053 0.000 1.041 38 V CA 0.411 62.680 62.300 -0.051 0.000 1.016 38 V CB 0.884 32.676 31.823 -0.052 0.000 0.984 38 V HN 0.156 nan 8.190 nan 0.000 0.478 39 E N 3.051 123.226 120.200 -0.043 0.000 2.288 39 E HA 0.664 5.039 4.350 0.042 0.000 0.268 39 E C -1.589 174.991 176.600 -0.033 0.000 0.885 39 E CA -0.724 55.651 56.400 -0.041 0.000 0.767 39 E CB 2.756 32.435 29.700 -0.036 0.000 1.220 39 E HN 0.415 nan 8.360 nan 0.000 0.427 40 V N 3.268 123.162 119.914 -0.033 0.000 2.409 40 V HA 0.189 4.334 4.120 0.042 0.000 0.290 40 V C -0.432 175.646 176.094 -0.025 0.000 1.017 40 V CA -0.808 61.475 62.300 -0.028 0.000 0.841 40 V CB 1.044 32.848 31.823 -0.031 0.000 1.003 40 V HN 0.825 nan 8.190 nan 0.000 0.426 41 N N 3.757 122.446 118.700 -0.020 0.000 2.747 41 N HA -0.189 4.576 4.740 0.042 0.000 0.249 41 N C 1.138 176.639 175.510 -0.014 0.000 1.107 41 N CA 1.722 54.762 53.050 -0.016 0.000 0.707 41 N CB -1.149 37.326 38.487 -0.020 0.000 1.054 41 N HN 1.501 nan 8.380 nan 0.000 0.555 42 G N -1.821 106.971 108.800 -0.013 0.000 2.184 42 G HA2 -0.387 3.598 3.960 0.042 0.000 0.264 42 G HA3 -0.387 3.598 3.960 0.042 0.000 0.264 42 G C 0.097 174.988 174.900 -0.014 0.000 0.975 42 G CA 0.924 46.019 45.100 -0.009 0.000 0.642 42 G HN 0.517 nan 8.290 nan 0.000 0.536 43 K N 0.757 121.144 120.400 -0.023 0.000 2.156 43 K HA 0.506 4.851 4.320 0.042 0.000 0.250 43 K C -2.642 173.931 176.600 -0.046 0.000 0.955 43 K CA -2.212 54.057 56.287 -0.029 0.000 0.855 43 K CB 1.637 34.119 32.500 -0.030 0.000 1.101 43 K HN -0.070 nan 8.250 nan 0.000 0.434 44 P HA -0.032 nan 4.420 nan 0.000 0.265 44 P C -1.002 176.258 177.300 -0.067 0.000 1.193 44 P CA 0.221 63.270 63.100 -0.085 0.000 0.765 44 P CB 0.611 32.240 31.700 -0.118 0.000 0.823 45 A N 3.187 125.964 122.820 -0.072 0.000 3.165 45 A HA 0.499 4.844 4.320 0.042 0.000 0.212 45 A C 0.697 178.234 177.584 -0.078 0.000 0.935 45 A CA -0.201 51.795 52.037 -0.068 0.000 1.100 45 A CB -0.395 18.572 19.000 -0.054 0.000 1.260 45 A HN 0.572 nan 8.150 nan 0.000 0.532 46 G N 0.183 108.927 108.800 -0.092 0.000 2.562 46 G HA2 0.413 4.398 3.960 0.042 0.000 0.233 46 G HA3 0.413 4.398 3.960 0.042 0.000 0.233 46 G C -0.139 174.698 174.900 -0.106 0.000 1.266 46 G CA 0.186 45.228 45.100 -0.096 0.000 0.852 46 G HN 0.588 nan 8.290 nan 0.000 0.581 47 E N -0.326 119.818 120.200 -0.094 0.000 2.336 47 E HA 0.515 4.890 4.350 0.042 0.000 0.267 47 E C -0.779 175.765 176.600 -0.093 0.000 0.906 47 E CA -0.769 55.575 56.400 -0.094 0.000 0.781 47 E CB 2.565 32.223 29.700 -0.070 0.000 1.261 47 E HN 0.331 nan 8.360 nan 0.000 0.436 48 I N 2.441 122.956 120.570 -0.091 0.000 2.389 48 I HA 0.312 4.507 4.170 0.042 0.000 0.288 48 I C -1.145 174.953 176.117 -0.032 0.000 0.999 48 I CA -0.705 60.551 61.300 -0.073 0.000 1.129 48 I CB 0.793 38.735 38.000 -0.096 0.000 1.288 48 I HN 0.180 nan 8.210 nan 0.000 0.444 49 L N 6.121 127.327 121.223 -0.029 0.000 2.341 49 L HA 0.598 4.963 4.340 0.042 0.000 0.267 49 L C -0.117 176.710 176.870 -0.072 0.000 1.009 49 L CA -0.539 54.278 54.840 -0.039 0.000 0.819 49 L CB 1.640 43.656 42.059 -0.071 0.000 1.323 49 L HN 0.501 nan 8.230 nan 0.000 0.425 50 R N 2.153 122.570 120.500 -0.138 0.000 2.460 50 R HA 0.707 5.072 4.340 0.042 0.000 0.303 50 R C -1.377 174.770 176.300 -0.255 0.000 0.968 50 R CA -0.584 55.282 56.100 -0.391 0.000 0.889 50 R CB 0.984 31.055 30.300 -0.381 0.000 1.123 50 R HN 0.506 nan 8.270 nan 0.000 0.455 51 I N 3.283 123.699 120.570 -0.257 0.000 2.433 51 I HA 0.182 4.377 4.170 0.042 0.000 0.292 51 I C -0.284 175.819 176.117 -0.023 0.000 1.001 51 I CA -0.719 60.540 61.300 -0.069 0.000 1.119 51 I CB 1.580 39.625 38.000 0.075 0.000 1.289 51 I HN 0.687 nan 8.210 nan 0.000 0.438 52 D N 6.392 126.787 120.400 -0.008 0.000 2.325 52 D HA 0.163 4.829 4.640 0.042 0.000 0.251 52 D C 1.026 177.351 176.300 0.042 0.000 1.196 52 D CA -0.216 53.788 54.000 0.007 0.000 0.866 52 D CB 1.256 42.057 40.800 0.002 0.000 1.101 52 D HN 0.449 nan 8.370 nan 0.000 0.476 53 L N 3.583 124.839 121.223 0.055 0.000 2.362 53 L HA -0.119 4.246 4.340 0.042 0.000 0.219 53 L C 2.249 179.164 176.870 0.075 0.000 1.134 53 L CA 0.727 55.614 54.840 0.079 0.000 0.807 53 L CB -0.049 42.061 42.059 0.085 0.000 0.927 53 L HN 0.312 nan 8.230 nan 0.000 0.447 54 K N -0.340 120.092 120.400 0.053 0.000 2.067 54 K HA -0.059 4.286 4.320 0.042 0.000 0.203 54 K C 2.116 178.736 176.600 0.033 0.000 1.048 54 K CA 1.795 58.108 56.287 0.043 0.000 0.954 54 K CB -0.083 32.437 32.500 0.033 0.000 0.737 54 K HN 0.349 nan 8.250 nan 0.000 0.444 55 T N -3.518 111.052 114.554 0.026 0.000 3.015 55 T HA 0.196 4.571 4.350 0.042 0.000 0.250 55 T C 1.458 176.167 174.700 0.014 0.000 1.057 55 T CA 0.580 62.690 62.100 0.017 0.000 1.066 55 T CB 0.667 69.541 68.868 0.010 0.000 0.959 55 T HN 0.340 nan 8.240 nan 0.000 0.488 56 G N 1.708 110.522 108.800 0.024 0.000 2.176 56 G HA2 -0.227 3.758 3.960 0.042 0.000 0.253 56 G HA3 -0.227 3.758 3.960 0.042 0.000 0.253 56 G C 0.027 174.933 174.900 0.010 0.000 0.979 56 G CA 0.060 45.174 45.100 0.024 0.000 0.641 56 G HN 0.645 nan 8.290 nan 0.000 0.530 57 K N 0.623 121.025 120.400 0.003 0.000 2.295 57 K HA 0.367 4.712 4.320 0.042 0.000 0.270 57 K C 0.445 177.037 176.600 -0.014 0.000 1.011 57 K CA 0.255 56.538 56.287 -0.007 0.000 0.953 57 K CB 0.641 33.136 32.500 -0.007 0.000 0.956 57 K HN 0.294 nan 8.250 nan 0.000 0.477 58 K N 1.072 121.460 120.400 -0.020 0.000 2.156 58 K HA 0.352 4.697 4.320 0.042 0.000 0.250 58 K C -0.658 175.922 176.600 -0.034 0.000 0.955 58 K CA -0.611 55.657 56.287 -0.033 0.000 0.855 58 K CB 1.884 34.366 32.500 -0.031 0.000 1.101 58 K HN 0.379 nan 8.250 nan 0.000 0.434 59 T N 0.966 115.493 114.554 -0.045 0.000 2.937 59 T HA 0.194 4.569 4.350 0.042 0.000 0.297 59 T C -0.766 173.915 174.700 -0.030 0.000 0.991 59 T CA -0.697 61.383 62.100 -0.034 0.000 0.990 59 T CB 1.329 70.177 68.868 -0.033 0.000 0.991 59 T HN 0.178 nan 8.240 nan 0.000 0.440 60 V N 5.551 125.452 119.914 -0.023 0.000 2.427 60 V HA 0.217 4.362 4.120 0.042 0.000 0.268 60 V C 1.499 177.588 176.094 -0.007 0.000 1.046 60 V CA -0.106 62.181 62.300 -0.022 0.000 0.970 60 V CB 0.114 31.921 31.823 -0.027 0.000 1.001 60 V HN 0.912 nan 8.190 nan 0.000 0.476 61 I N 1.660 122.234 120.570 0.006 0.000 3.462 61 I HA 0.349 4.544 4.170 0.042 0.000 0.290 61 I C 0.700 176.820 176.117 0.006 0.000 1.236 61 I CA 0.428 61.743 61.300 0.025 0.000 1.418 61 I CB 0.499 38.544 38.000 0.075 0.000 1.102 61 I HN 0.594 nan 8.210 nan 0.000 0.441 62 C N 1.261 120.542 119.300 -0.031 0.000 2.891 62 C HA 0.477 4.962 4.460 0.042 0.000 0.342 62 C C -0.886 174.026 174.990 -0.131 0.000 1.126 62 C CA -0.750 58.223 59.018 -0.075 0.000 1.322 62 C CB 1.640 29.312 27.740 -0.112 0.000 1.763 62 C HN 0.424 nan 8.230 nan 0.000 0.491 63 K N 5.560 125.872 120.400 -0.147 0.000 2.679 63 K HA 0.372 4.718 4.320 0.042 0.000 0.188 63 K C -2.306 174.147 176.600 -0.246 0.000 1.055 63 K CA -1.079 55.114 56.287 -0.156 0.000 1.006 63 K CB 0.979 33.431 32.500 -0.081 0.000 1.317 63 K HN 0.658 nan 8.250 nan 0.000 0.584 64 P HA -0.074 nan 4.420 nan 0.000 0.264 64 P C -0.948 176.178 177.300 -0.290 0.000 1.183 64 P CA 0.459 63.088 63.100 -0.784 0.000 0.763 64 P CB 0.827 32.028 31.700 -0.831 0.000 0.807 65 E N 1.783 121.964 120.200 -0.032 0.000 2.347 65 E HA 0.408 4.783 4.350 0.042 0.000 0.285 65 E C -1.950 174.806 176.600 0.260 0.000 0.925 65 E CA -0.796 55.672 56.400 0.112 0.000 0.779 65 E CB 1.787 31.530 29.700 0.071 0.000 1.233 65 E HN 0.111 nan 8.360 nan 0.000 0.414 66 V N 4.948 124.983 119.914 0.203 0.000 2.443 66 V HA 0.346 4.491 4.120 0.042 0.000 0.293 66 V C -0.248 175.965 176.094 0.198 0.000 1.021 66 V CA -0.905 61.508 62.300 0.188 0.000 0.848 66 V CB 1.472 33.393 31.823 0.163 0.000 0.998 66 V HN 0.911 nan 8.190 nan 0.000 0.424 67 N N 4.025 122.803 118.700 0.128 0.000 2.727 67 N HA -0.222 4.543 4.740 0.042 0.000 0.249 67 N C 1.183 176.708 175.510 0.026 0.000 1.048 67 N CA 1.471 54.587 53.050 0.110 0.000 0.714 67 N CB -1.071 37.524 38.487 0.180 0.000 0.959 67 N HN 1.582 nan 8.380 nan 0.000 0.544 68 G N -2.036 106.744 108.800 -0.032 0.000 2.179 68 G HA2 -0.365 3.620 3.960 0.042 0.000 0.260 68 G HA3 -0.365 3.620 3.960 0.042 0.000 0.260 68 G C -0.268 174.463 174.900 -0.282 0.000 0.977 68 G CA 0.438 45.430 45.100 -0.179 0.000 0.641 68 G HN 0.459 nan 8.290 nan 0.000 0.533 69 Y N 1.567 121.868 120.300 0.003 0.000 2.367 69 Y HA 0.543 5.118 4.550 0.042 0.000 0.342 69 Y C 1.262 177.150 175.900 -0.021 0.000 0.979 69 Y CA -0.145 57.950 58.100 -0.009 0.000 1.161 69 Y CB 1.367 39.825 38.460 -0.003 0.000 1.155 69 Y HN 0.296 nan 8.280 nan 0.000 0.503 70 G N 1.557 110.400 108.800 0.072 0.000 2.527 70 G HA2 0.438 4.423 3.960 0.042 0.000 0.248 70 G HA3 0.438 4.423 3.960 0.042 0.000 0.248 70 G C 0.294 175.184 174.900 -0.017 0.000 1.231 70 G CA -0.208 44.894 45.100 0.003 0.000 0.838 70 G HN 0.827 nan 8.290 nan 0.000 0.570 71 G N -1.079 107.678 108.800 -0.072 0.000 2.522 71 G HA2 0.532 4.517 3.960 0.042 0.000 0.304 71 G HA3 0.532 4.517 3.960 0.042 0.000 0.304 71 G C -0.369 174.462 174.900 -0.114 0.000 1.210 71 G CA -0.779 44.263 45.100 -0.097 0.000 0.960 71 G HN 0.592 nan 8.290 nan 0.000 0.497 72 I N 2.039 122.541 120.570 -0.113 0.000 2.862 72 I HA 0.211 4.406 4.170 0.042 0.000 0.285 72 I C -2.289 173.780 176.117 -0.079 0.000 1.339 72 I CA -1.642 59.592 61.300 -0.109 0.000 1.002 72 I CB 2.037 39.951 38.000 -0.144 0.000 1.618 72 I HN 0.227 nan 8.210 nan 0.000 0.593 73 P HA 0.092 nan 4.420 nan 0.000 0.267 73 P C 0.258 177.530 177.300 -0.047 0.000 1.209 73 P CA 0.230 63.280 63.100 -0.084 0.000 0.763 73 P CB 2.138 33.768 31.700 -0.116 0.000 0.816 74 A N 3.119 125.923 122.820 -0.026 0.000 2.377 74 A HA 0.538 4.883 4.320 0.042 0.000 0.209 74 A C 0.833 178.430 177.584 0.021 0.000 1.359 74 A CA 0.529 52.574 52.037 0.012 0.000 1.026 74 A CB 0.231 19.254 19.000 0.039 0.000 1.224 74 A HN 0.604 nan 8.150 nan 0.000 0.528 75 G N -1.194 107.605 108.800 -0.002 0.000 2.706 75 G HA2 0.513 4.498 3.960 0.042 0.000 0.297 75 G HA3 0.513 4.498 3.960 0.042 0.000 0.297 75 G C -1.140 173.752 174.900 -0.012 0.000 1.403 75 G CA -0.304 44.800 45.100 0.007 0.000 0.954 75 G HN 0.360 nan 8.290 nan 0.000 0.500 76 C N 0.254 119.550 119.300 -0.007 0.000 2.994 76 C HA 0.895 5.380 4.460 0.042 0.000 0.304 76 C C -0.863 174.155 174.990 0.046 0.000 1.273 76 C CA -0.902 58.112 59.018 -0.007 0.000 1.537 76 C CB 2.126 29.827 27.740 -0.066 0.000 2.001 76 C HN 0.718 nan 8.230 nan 0.000 0.471 77 Q N 0.415 120.286 119.800 0.117 0.000 2.340 77 Q HA 0.351 4.716 4.340 0.042 0.000 0.276 77 Q C -1.216 175.018 176.000 0.389 0.000 1.048 77 Q CA -0.205 55.753 55.803 0.258 0.000 0.832 77 Q CB 2.162 31.004 28.738 0.173 0.000 1.373 77 Q HN 0.935 nan 8.270 nan 0.000 0.409 78 C N 1.782 121.337 119.300 0.426 0.000 2.350 78 C HA 0.413 4.898 4.460 0.042 0.000 0.348 78 C C 0.375 175.656 174.990 0.485 0.000 1.260 78 C CA -0.100 59.144 59.018 0.376 0.000 1.966 78 C CB 0.509 28.406 27.740 0.262 0.000 2.380 78 C HN 0.778 nan 8.230 nan 0.000 0.535 79 D N 1.873 122.543 120.400 0.450 0.000 2.358 79 D HA 0.204 4.869 4.640 0.042 0.000 0.244 79 D C 1.011 177.322 176.300 0.019 0.000 1.163 79 D CA -0.091 54.092 54.000 0.304 0.000 0.945 79 D CB 0.663 41.748 40.800 0.475 0.000 1.152 79 D HN 0.702 nan 8.370 nan 0.000 0.451 80 R N 0.460 120.823 120.500 -0.227 0.000 2.087 80 R HA 0.013 4.378 4.340 0.042 0.000 0.213 80 R C 0.641 176.828 176.300 -0.187 0.000 1.137 80 R CA 0.367 56.220 56.100 -0.413 0.000 1.022 80 R CB 0.105 29.759 30.300 -1.076 0.000 0.920 80 R HN 0.420 nan 8.270 nan 0.000 0.451 81 D N 0.440 120.775 120.400 -0.108 0.000 2.363 81 D HA 0.086 4.751 4.640 0.042 0.000 0.220 81 D C -0.238 176.080 176.300 0.030 0.000 0.994 81 D CA 0.632 54.616 54.000 -0.026 0.000 0.890 81 D CB 0.782 41.583 40.800 0.002 0.000 0.906 81 D HN 0.272 nan 8.370 nan 0.000 0.530 82 A N 0.424 123.274 122.820 0.051 0.000 2.547 82 A HA 0.397 4.742 4.320 0.042 0.000 0.297 82 A C -0.956 176.673 177.584 0.074 0.000 1.056 82 A CA -0.798 51.280 52.037 0.067 0.000 0.688 82 A CB 1.119 20.171 19.000 0.087 0.000 1.282 82 A HN -0.105 nan 8.150 nan 0.000 0.400 83 N N 1.809 120.545 118.700 0.060 0.000 2.739 83 N HA 0.326 5.091 4.740 0.042 0.000 0.266 83 N C -0.282 175.253 175.510 0.041 0.000 1.168 83 N CA 0.215 53.303 53.050 0.062 0.000 1.055 83 N CB -0.191 38.334 38.487 0.064 0.000 1.393 83 N HN 0.653 nan 8.380 nan 0.000 0.514 84 Q N 1.592 121.426 119.800 0.056 0.000 2.456 84 Q HA 0.465 4.830 4.340 0.042 0.000 0.284 84 Q C -1.405 174.609 176.000 0.023 0.000 1.061 84 Q CA -1.003 54.797 55.803 -0.006 0.000 0.799 84 Q CB 1.348 30.070 28.738 -0.027 0.000 1.445 84 Q HN 0.172 nan 8.270 nan 0.000 0.411 85 L N 1.613 122.778 121.223 -0.096 0.000 2.317 85 L HA 0.544 4.910 4.340 0.042 0.000 0.281 85 L C -0.964 175.837 176.870 -0.115 0.000 1.024 85 L CA -0.777 54.031 54.840 -0.053 0.000 0.810 85 L CB 0.858 42.795 42.059 -0.202 0.000 1.240 85 L HN 0.575 nan 8.230 nan 0.000 0.427 86 F N 2.331 122.295 119.950 0.023 0.000 2.410 86 F HA 0.455 5.009 4.527 0.046 0.000 0.349 86 F C 0.081 175.829 175.800 -0.086 0.000 1.117 86 F CA -0.461 57.520 58.000 -0.032 0.000 1.104 86 F CB 1.709 40.677 39.000 -0.052 0.000 1.122 86 F HN 0.009 nan 8.300 nan 0.000 0.483 87 V N 3.541 123.443 119.914 -0.021 0.000 2.487 87 V HA 0.658 4.803 4.120 0.042 0.000 0.298 87 V C -0.168 175.890 176.094 -0.061 0.000 1.028 87 V CA -1.164 61.105 62.300 -0.053 0.000 0.860 87 V CB 1.533 33.293 31.823 -0.105 0.000 0.991 87 V HN 0.848 nan 8.190 nan 0.000 0.427 88 A N 3.341 126.131 122.820 -0.050 0.000 2.309 88 A HA 0.556 4.901 4.320 0.042 0.000 0.290 88 A C -0.254 177.296 177.584 -0.056 0.000 1.206 88 A CA -0.154 51.849 52.037 -0.056 0.000 0.850 88 A CB 0.211 19.187 19.000 -0.041 0.000 1.118 88 A HN 0.809 nan 8.150 nan 0.000 0.523 89 D N 3.202 123.564 120.400 -0.063 0.000 2.502 89 D HA 0.287 4.952 4.640 0.042 0.000 0.249 89 D C 0.816 177.098 176.300 -0.030 0.000 1.092 89 D CA -0.517 53.448 54.000 -0.059 0.000 0.839 89 D CB 1.136 41.887 40.800 -0.082 0.000 1.264 89 D HN 0.393 nan 8.370 nan 0.000 0.511 90 M N 2.507 122.105 119.600 -0.003 0.000 2.446 90 M HA -0.068 4.437 4.480 0.042 0.000 0.263 90 M C 1.349 177.707 176.300 0.096 0.000 1.066 90 M CA 1.037 56.379 55.300 0.069 0.000 1.087 90 M CB -0.202 32.477 32.600 0.132 0.000 1.406 90 M HN 0.301 nan 8.290 nan 0.000 0.459 91 R N -0.624 119.882 120.500 0.011 0.000 2.257 91 R HA 0.301 4.666 4.340 0.042 0.000 0.195 91 R C 1.806 178.096 176.300 -0.017 0.000 0.921 91 R CA 0.505 56.610 56.100 0.009 0.000 1.069 91 R CB 0.089 30.363 30.300 -0.044 0.000 1.115 91 R HN 0.364 nan 8.270 nan 0.000 0.571 92 L N -0.583 120.621 121.223 -0.032 0.000 2.664 92 L HA 0.292 4.657 4.340 0.042 0.000 0.233 92 L C 1.169 178.003 176.870 -0.060 0.000 1.113 92 L CA 0.419 55.237 54.840 -0.037 0.000 0.896 92 L CB 0.242 42.288 42.059 -0.022 0.000 1.163 92 L HN 0.314 nan 8.230 nan 0.000 0.497 93 G N 1.257 110.015 108.800 -0.070 0.000 2.742 93 G HA2 -0.284 3.701 3.960 0.042 0.000 0.255 93 G HA3 -0.284 3.701 3.960 0.042 0.000 0.255 93 G C -0.815 174.006 174.900 -0.131 0.000 1.322 93 G CA -0.035 44.997 45.100 -0.114 0.000 0.967 93 G HN 0.010 nan 8.290 nan 0.000 0.556 94 L N 1.337 122.457 121.223 -0.171 0.000 2.333 94 L HA 0.856 5.221 4.340 0.042 0.000 0.280 94 L C -0.257 176.522 176.870 -0.150 0.000 1.004 94 L CA -0.689 54.046 54.840 -0.174 0.000 0.820 94 L CB 1.325 43.223 42.059 -0.269 0.000 1.247 94 L HN 0.627 nan 8.230 nan 0.000 0.416 95 L N 5.111 126.260 121.223 -0.124 0.000 2.341 95 L HA 0.709 5.074 4.340 0.042 0.000 0.267 95 L C -0.830 175.907 176.870 -0.221 0.000 1.009 95 L CA -1.181 53.595 54.840 -0.106 0.000 0.819 95 L CB 2.097 44.123 42.059 -0.055 0.000 1.323 95 L HN 0.394 nan 8.230 nan 0.000 0.425 96 V N 3.129 122.890 119.914 -0.255 0.000 2.409 96 V HA 0.585 4.730 4.120 0.042 0.000 0.291 96 V C -0.704 175.262 176.094 -0.213 0.000 1.020 96 V CA -0.321 61.694 62.300 -0.475 0.000 0.848 96 V CB 1.887 33.356 31.823 -0.591 0.000 0.990 96 V HN 0.462 nan 8.190 nan 0.000 0.430 97 V N 7.088 126.879 119.914 -0.204 0.000 2.495 97 V HA 0.570 4.715 4.120 0.042 0.000 0.298 97 V C -0.261 175.768 176.094 -0.109 0.000 1.031 97 V CA -0.755 61.490 62.300 -0.091 0.000 0.871 97 V CB 1.765 33.521 31.823 -0.111 0.000 0.988 97 V HN 0.852 nan 8.190 nan 0.000 0.432 98 Q N 1.519 121.289 119.800 -0.050 0.000 2.260 98 Q HA 0.281 4.646 4.340 0.042 0.000 0.238 98 Q C 1.413 177.392 176.000 -0.035 0.000 0.948 98 Q CA 0.093 55.870 55.803 -0.043 0.000 0.895 98 Q CB 1.277 30.005 28.738 -0.016 0.000 1.218 98 Q HN 0.981 nan 8.270 nan 0.000 0.470 99 T N -2.548 111.995 114.554 -0.019 0.000 3.025 99 T HA -0.147 4.228 4.350 0.042 0.000 0.270 99 T C 0.711 175.449 174.700 0.064 0.000 1.126 99 T CA 1.349 63.469 62.100 0.034 0.000 1.105 99 T CB -0.093 68.829 68.868 0.090 0.000 0.884 99 T HN 0.585 nan 8.240 nan 0.000 0.522 100 D N 0.542 120.966 120.400 0.040 0.000 2.340 100 D HA 0.255 4.920 4.640 0.042 0.000 0.220 100 D C 1.673 177.999 176.300 0.043 0.000 1.039 100 D CA 0.562 54.587 54.000 0.041 0.000 0.866 100 D CB -0.634 40.183 40.800 0.029 0.000 0.913 100 D HN 0.562 nan 8.370 nan 0.000 0.523 101 G N -0.079 108.747 108.800 0.045 0.000 2.213 101 G HA2 -0.248 3.737 3.960 0.042 0.000 0.226 101 G HA3 -0.248 3.737 3.960 0.042 0.000 0.226 101 G C 0.502 175.471 174.900 0.115 0.000 0.992 101 G CA 0.266 45.401 45.100 0.059 0.000 0.632 101 G HN 0.775 nan 8.290 nan 0.000 0.511 102 T N -0.143 114.464 114.554 0.089 0.000 2.913 102 T HA 0.685 5.060 4.350 0.042 0.000 0.297 102 T C -0.079 174.712 174.700 0.152 0.000 1.029 102 T CA 0.289 62.447 62.100 0.096 0.000 1.104 102 T CB 1.605 70.472 68.868 -0.002 0.000 0.964 102 T HN 1.577 nan 8.240 nan 0.000 0.532 103 F N -1.266 118.641 119.950 -0.072 0.000 2.643 103 F HA 0.850 5.402 4.527 0.041 0.000 0.314 103 F C -0.896 174.849 175.800 -0.092 0.000 1.096 103 F CA -1.466 56.475 58.000 -0.098 0.000 0.953 103 F CB 1.729 40.668 39.000 -0.101 0.000 1.345 103 F HN 0.832 nan 8.300 nan 0.000 0.468 104 E N 0.821 120.959 120.200 -0.103 0.000 2.314 104 E HA 0.249 4.624 4.350 0.042 0.000 0.272 104 E C -1.738 174.838 176.600 -0.040 0.000 0.884 104 E CA -0.703 55.587 56.400 -0.182 0.000 0.753 104 E CB 2.196 31.806 29.700 -0.149 0.000 1.213 104 E HN 0.834 nan 8.360 nan 0.000 0.432 105 E N 4.948 125.118 120.200 -0.051 0.000 2.259 105 E HA 0.070 4.445 4.350 0.042 0.000 0.281 105 E C 0.821 177.372 176.600 -0.082 0.000 1.037 105 E CA -0.422 55.963 56.400 -0.024 0.000 0.854 105 E CB 0.651 30.342 29.700 -0.014 0.000 1.051 105 E HN 0.544 nan 8.360 nan 0.000 0.409 106 I N 2.834 123.326 120.570 -0.130 0.000 2.277 106 I HA 0.023 4.218 4.170 0.042 0.000 0.243 106 I C 0.893 176.926 176.117 -0.139 0.000 1.094 106 I CA 1.009 62.202 61.300 -0.178 0.000 1.393 106 I CB -0.910 36.869 38.000 -0.368 0.000 1.078 106 I HN 0.486 nan 8.210 nan 0.000 0.417 107 A N -0.056 122.673 122.820 -0.150 0.000 2.566 107 A HA 0.485 4.830 4.320 0.042 0.000 0.297 107 A C 0.409 177.928 177.584 -0.109 0.000 1.059 107 A CA -0.571 51.400 52.037 -0.110 0.000 0.691 107 A CB 1.198 20.130 19.000 -0.113 0.000 1.282 107 A HN 0.094 nan 8.150 nan 0.000 0.401 108 K N 0.256 120.612 120.400 -0.074 0.000 2.352 108 K HA 0.185 4.530 4.320 0.042 0.000 0.194 108 K C 0.051 176.614 176.600 -0.061 0.000 1.038 108 K CA 0.792 57.039 56.287 -0.067 0.000 1.023 108 K CB 0.385 32.856 32.500 -0.048 0.000 0.840 108 K HN 0.573 nan 8.250 nan 0.000 0.519 109 K N 1.203 121.572 120.400 -0.052 0.000 2.508 109 K HA 0.102 4.447 4.320 0.042 0.000 0.260 109 K C -1.333 175.251 176.600 -0.026 0.000 0.949 109 K CA -0.786 55.483 56.287 -0.030 0.000 0.834 109 K CB 1.936 34.428 32.500 -0.013 0.000 1.365 109 K HN -0.042 nan 8.250 nan 0.000 0.437 110 D N -0.552 119.854 120.400 0.010 0.000 2.478 110 D HA 0.018 4.683 4.640 0.042 0.000 0.274 110 D C 1.025 177.350 176.300 0.042 0.000 1.234 110 D CA -0.390 53.635 54.000 0.042 0.000 1.069 110 D CB 0.231 41.125 40.800 0.157 0.000 1.113 110 D HN 0.380 nan 8.370 nan 0.000 0.571 111 S N -1.338 114.393 115.700 0.053 0.000 2.419 111 S HA -0.171 4.324 4.470 0.042 0.000 0.233 111 S C 1.104 175.719 174.600 0.025 0.000 1.016 111 S CA 0.697 58.916 58.200 0.032 0.000 0.974 111 S CB -0.453 62.761 63.200 0.024 0.000 0.786 111 S HN 0.474 nan 8.310 nan 0.000 0.492 112 E N 0.896 121.116 120.200 0.033 0.000 2.437 112 E HA 0.259 4.634 4.350 0.042 0.000 0.189 112 E C 1.322 177.934 176.600 0.019 0.000 1.054 112 E CA 0.445 56.858 56.400 0.022 0.000 0.874 112 E CB -0.152 29.562 29.700 0.023 0.000 1.011 112 E HN 0.700 nan 8.360 nan 0.000 0.474 113 G N 2.052 110.864 108.800 0.019 0.000 2.162 113 G HA2 -0.341 3.644 3.960 0.042 0.000 0.260 113 G HA3 -0.341 3.644 3.960 0.042 0.000 0.260 113 G C 0.374 175.281 174.900 0.012 0.000 0.976 113 G CA 0.210 45.317 45.100 0.012 0.000 0.655 113 G HN 0.237 nan 8.290 nan 0.000 0.533 114 R N 0.112 120.627 120.500 0.025 0.000 2.531 114 R HA 0.447 4.812 4.340 0.042 0.000 0.273 114 R C 0.558 176.872 176.300 0.025 0.000 1.070 114 R CA -0.829 55.287 56.100 0.027 0.000 1.112 114 R CB 0.508 30.835 30.300 0.045 0.000 1.049 114 R HN 0.077 nan 8.270 nan 0.000 0.508 115 R N 1.639 122.146 120.500 0.011 0.000 2.570 115 R HA -0.011 4.354 4.340 0.042 0.000 0.277 115 R C 0.359 176.670 176.300 0.018 0.000 1.039 115 R CA -0.164 55.935 56.100 -0.003 0.000 1.065 115 R CB 0.161 30.450 30.300 -0.018 0.000 0.964 115 R HN 0.430 nan 8.270 nan 0.000 0.428 116 M N 2.064 121.652 119.600 -0.020 0.000 2.248 116 M HA 0.009 4.514 4.480 0.042 0.000 0.337 116 M C 0.008 176.313 176.300 0.009 0.000 1.121 116 M CA 0.916 56.187 55.300 -0.048 0.000 1.155 116 M CB 0.569 33.077 32.600 -0.153 0.000 1.514 116 M HN 0.358 nan 8.290 nan 0.000 0.452 117 Q N 1.633 121.486 119.800 0.090 0.000 2.215 117 Q HA 0.587 4.952 4.340 0.042 0.000 0.256 117 Q C -0.059 175.976 176.000 0.059 0.000 0.972 117 Q CA -0.674 55.200 55.803 0.117 0.000 0.889 117 Q CB 1.261 30.132 28.738 0.220 0.000 1.281 117 Q HN 0.958 nan 8.270 nan 0.000 0.456 118 G N 0.347 109.184 108.800 0.061 0.000 2.398 118 G HA2 0.233 4.218 3.960 0.042 0.000 0.246 118 G HA3 0.233 4.218 3.960 0.042 0.000 0.246 118 G C -0.461 174.451 174.900 0.020 0.000 1.289 118 G CA -0.265 44.861 45.100 0.044 0.000 0.869 118 G HN 0.562 nan 8.290 nan 0.000 0.543 119 C N 2.044 121.336 119.300 -0.012 0.000 2.399 119 C HA 0.486 4.971 4.460 0.042 0.000 0.348 119 C C 1.448 176.417 174.990 -0.036 0.000 1.183 119 C CA -0.744 58.257 59.018 -0.028 0.000 2.023 119 C CB 1.902 29.613 27.740 -0.047 0.000 2.361 119 C HN 0.946 nan 8.230 nan 0.000 0.521 120 N N -0.002 118.668 118.700 -0.050 0.000 2.474 120 N HA 0.089 4.854 4.740 0.042 0.000 0.224 120 N C -0.149 175.360 175.510 -0.003 0.000 1.092 120 N CA 0.472 53.507 53.050 -0.025 0.000 0.844 120 N CB 0.654 39.111 38.487 -0.050 0.000 1.381 120 N HN 0.849 nan 8.380 nan 0.000 0.458 121 E N 0.072 120.263 120.200 -0.014 0.000 2.408 121 E HA 0.498 4.873 4.350 0.042 0.000 0.275 121 E C -1.494 175.099 176.600 -0.012 0.000 0.935 121 E CA -0.717 55.685 56.400 0.003 0.000 0.775 121 E CB 1.745 31.457 29.700 0.020 0.000 1.277 121 E HN 0.276 nan 8.360 nan 0.000 0.455 122 C N 1.083 120.378 119.300 -0.009 0.000 3.173 122 C HA 1.066 5.551 4.460 0.042 0.000 0.310 122 C C -0.883 174.096 174.990 -0.019 0.000 1.306 122 C CA -0.534 58.459 59.018 -0.043 0.000 1.426 122 C CB 0.710 28.376 27.740 -0.122 0.000 1.800 122 C HN 0.885 nan 8.230 nan 0.000 0.470 123 A N 1.262 124.071 122.820 -0.018 0.000 2.459 123 A HA 0.780 5.125 4.320 0.042 0.000 0.296 123 A C -1.351 176.294 177.584 0.102 0.000 1.039 123 A CA -0.201 51.882 52.037 0.076 0.000 0.698 123 A CB 0.681 19.752 19.000 0.118 0.000 1.261 123 A HN 0.784 nan 8.150 nan 0.000 0.405 124 F N 1.880 121.923 119.950 0.154 0.000 2.384 124 F HA 0.429 4.979 4.527 0.038 0.000 0.338 124 F C 0.823 176.708 175.800 0.140 0.000 1.103 124 F CA -0.123 57.910 58.000 0.054 0.000 1.157 124 F CB 1.428 40.403 39.000 -0.041 0.000 1.167 124 F HN 0.742 nan 8.300 nan 0.000 0.529 125 D N 0.667 121.295 120.400 0.380 0.000 2.387 125 D HA 0.115 4.780 4.640 0.042 0.000 0.255 125 D C 0.275 176.757 176.300 0.303 0.000 1.081 125 D CA -0.390 53.834 54.000 0.375 0.000 0.994 125 D CB 0.280 41.320 40.800 0.400 0.000 1.127 125 D HN 0.349 nan 8.370 nan 0.000 0.513 126 Y N -0.537 119.969 120.300 0.343 0.000 2.639 126 Y HA 0.014 4.596 4.550 0.052 0.000 0.297 126 Y C 1.372 177.344 175.900 0.120 0.000 1.151 126 Y CA 0.512 58.687 58.100 0.125 0.000 1.335 126 Y CB -0.557 37.833 38.460 -0.118 0.000 0.994 126 Y HN 0.536 nan 8.280 nan 0.000 0.548 127 E N -1.317 119.012 120.200 0.216 0.000 2.479 127 E HA 0.191 4.566 4.350 0.042 0.000 0.193 127 E C 1.579 178.152 176.600 -0.046 0.000 1.049 127 E CA 0.500 56.965 56.400 0.109 0.000 0.870 127 E CB 0.135 29.902 29.700 0.111 0.000 0.944 127 E HN 0.447 nan 8.360 nan 0.000 0.492 128 G N 1.827 110.421 108.800 -0.343 0.000 2.159 128 G HA2 -0.198 3.787 3.960 0.042 0.000 0.227 128 G HA3 -0.198 3.787 3.960 0.042 0.000 0.227 128 G C -0.057 174.691 174.900 -0.252 0.000 0.986 128 G CA -0.408 44.299 45.100 -0.654 0.000 0.651 128 G HN 0.133 nan 8.290 nan 0.000 0.523 129 N N 0.059 118.687 118.700 -0.120 0.000 2.518 129 N HA 0.495 5.260 4.740 0.042 0.000 0.283 129 N C -0.501 174.901 175.510 -0.180 0.000 1.119 129 N CA -0.219 52.710 53.050 -0.201 0.000 0.983 129 N CB 1.964 40.273 38.487 -0.297 0.000 1.139 129 N HN 0.258 nan 8.380 nan 0.000 0.465 130 L N 2.967 123.973 121.223 -0.360 0.000 2.280 130 L HA 0.436 4.801 4.340 0.042 0.000 0.287 130 L C -1.356 175.233 176.870 -0.468 0.000 1.023 130 L CA -0.608 53.950 54.840 -0.470 0.000 0.819 130 L CB 0.374 42.058 42.059 -0.625 0.000 1.212 130 L HN 0.430 nan 8.230 nan 0.000 0.420 131 W N 6.584 127.784 121.300 -0.167 0.000 2.338 131 W HA 0.644 5.358 4.660 0.090 0.000 0.307 131 W C -0.460 175.985 176.519 -0.123 0.000 1.167 131 W CA -0.235 57.037 57.345 -0.121 0.000 1.208 131 W CB 0.784 30.168 29.460 -0.126 0.000 1.228 131 W HN 0.277 nan 8.180 nan 0.000 0.499 132 I N 2.911 123.537 120.570 0.093 0.000 2.545 132 I HA 0.400 4.595 4.170 0.042 0.000 0.292 132 I C 0.129 176.268 176.117 0.037 0.000 1.040 132 I CA -1.102 60.223 61.300 0.042 0.000 1.068 132 I CB 2.164 40.177 38.000 0.021 0.000 1.251 132 I HN 0.313 nan 8.210 nan 0.000 0.424 133 T N 1.815 116.356 114.554 -0.022 0.000 2.829 133 T HA 0.794 5.169 4.350 0.042 0.000 0.282 133 T C -0.258 174.403 174.700 -0.065 0.000 0.990 133 T CA -0.770 61.272 62.100 -0.097 0.000 1.028 133 T CB 1.781 70.564 68.868 -0.142 0.000 0.951 133 T HN 0.727 nan 8.240 nan 0.000 0.460 134 A N 4.446 127.214 122.820 -0.087 0.000 2.763 134 A HA 0.599 4.944 4.320 0.042 0.000 0.325 134 A C -1.916 175.571 177.584 -0.162 0.000 1.209 134 A CA -1.523 50.493 52.037 -0.035 0.000 0.764 134 A CB 0.956 20.080 19.000 0.207 0.000 1.120 134 A HN 0.676 nan 8.150 nan 0.000 0.463 135 P HA 0.108 nan 4.420 nan 0.000 0.240 135 P C 0.742 177.791 177.300 -0.418 0.000 1.190 135 P CA 0.874 63.605 63.100 -0.615 0.000 0.781 135 P CB 0.401 31.245 31.700 -1.426 0.000 0.931 136 A N 0.285 123.007 122.820 -0.164 0.000 2.246 136 A HA 0.612 4.957 4.320 0.042 0.000 0.291 136 A C 0.976 178.683 177.584 0.205 0.000 1.103 136 A CA -0.060 51.986 52.037 0.015 0.000 0.844 136 A CB -0.210 18.844 19.000 0.090 0.000 1.136 136 A HN 0.177 nan 8.150 nan 0.000 0.500 137 G N -1.008 107.912 108.800 0.199 0.000 2.531 137 G HA2 0.455 4.440 3.960 0.042 0.000 0.253 137 G HA3 0.455 4.440 3.960 0.042 0.000 0.253 137 G C -0.201 174.721 174.900 0.037 0.000 1.439 137 G CA -0.554 44.599 45.100 0.088 0.000 1.056 137 G HN 0.807 nan 8.290 nan 0.000 0.555 138 E N -0.667 119.517 120.200 -0.028 0.000 2.437 138 E HA 0.216 4.592 4.350 0.042 0.000 0.263 138 E C 0.806 177.400 176.600 -0.011 0.000 1.030 138 E CA -0.254 56.135 56.400 -0.019 0.000 0.934 138 E CB 1.019 30.689 29.700 -0.050 0.000 0.943 138 E HN 0.385 nan 8.360 nan 0.000 0.444 139 V N 0.101 120.000 119.914 -0.025 0.000 3.376 139 V HA 0.336 4.481 4.120 0.042 0.000 0.303 139 V C 0.526 176.557 176.094 -0.105 0.000 1.100 139 V CA -0.617 61.658 62.300 -0.042 0.000 1.126 139 V CB 0.520 32.307 31.823 -0.060 0.000 1.085 139 V HN 0.760 nan 8.190 nan 0.000 0.480 140 A N 2.757 125.482 122.820 -0.159 0.000 2.547 140 A HA 0.334 4.679 4.320 0.042 0.000 0.233 140 A C -0.520 176.824 177.584 -0.400 0.000 1.067 140 A CA -0.101 51.702 52.037 -0.391 0.000 0.763 140 A CB -0.663 18.038 19.000 -0.497 0.000 1.007 140 A HN 0.957 nan 8.150 nan 0.000 0.506 141 P HA 0.093 nan 4.420 nan 0.000 0.242 141 P C 0.491 177.594 177.300 -0.328 0.000 1.197 141 P CA 0.890 63.527 63.100 -0.772 0.000 0.765 141 P CB -0.299 31.134 31.700 -0.445 0.000 0.936 142 A N 0.861 123.561 122.820 -0.200 0.000 2.483 142 A HA 0.050 4.395 4.320 0.042 0.000 0.238 142 A C 0.334 177.893 177.584 -0.042 0.000 1.070 142 A CA -0.026 51.955 52.037 -0.094 0.000 0.770 142 A CB -0.242 18.712 19.000 -0.077 0.000 1.008 142 A HN 0.069 nan 8.150 nan 0.000 0.497 143 D N 0.286 120.683 120.400 -0.005 0.000 2.455 143 D HA 0.064 4.729 4.640 0.042 0.000 0.241 143 D C -0.284 176.065 176.300 0.082 0.000 1.138 143 D CA 0.810 54.839 54.000 0.049 0.000 0.877 143 D CB 0.349 41.168 40.800 0.032 0.000 1.187 143 D HN 0.477 nan 8.370 nan 0.000 0.451 144 Y N 1.831 122.138 120.300 0.011 0.000 2.465 144 Y HA 0.191 4.766 4.550 0.041 0.000 0.331 144 Y C 0.226 176.157 175.900 0.052 0.000 1.102 144 Y CA 0.428 58.545 58.100 0.028 0.000 1.358 144 Y CB 0.584 39.068 38.460 0.040 0.000 1.213 144 Y HN 0.154 nan 8.280 nan 0.000 0.525 145 T N 7.059 121.287 114.554 -0.544 0.000 2.868 145 T HA 0.696 5.071 4.350 0.042 0.000 0.306 145 T C -1.524 172.963 174.700 -0.355 0.000 1.224 145 T CA -1.014 60.854 62.100 -0.386 0.000 1.012 145 T CB 0.910 69.705 68.868 -0.121 0.000 1.221 145 T HN 0.848 nan 8.240 nan 0.000 0.499 146 R N 0.757 121.210 120.500 -0.078 0.000 2.725 146 R HA 0.618 4.983 4.340 0.042 0.000 0.277 146 R C -0.108 176.174 176.300 -0.029 0.000 0.987 146 R CA -0.812 55.285 56.100 -0.005 0.000 0.901 146 R CB 1.224 31.550 30.300 0.043 0.000 1.207 146 R HN 0.569 nan 8.270 nan 0.000 0.463 147 S N 1.706 117.122 115.700 -0.473 0.000 2.871 147 S HA 0.005 4.500 4.470 0.042 0.000 0.254 147 S C 0.961 175.491 174.600 -0.116 0.000 1.088 147 S CA -0.374 57.352 58.200 -0.789 0.000 1.166 147 S CB 0.006 62.496 63.200 -1.182 0.000 0.826 147 S HN 0.701 nan 8.310 nan 0.000 0.471 148 M N 1.401 121.057 119.600 0.092 0.000 2.319 148 M HA 0.064 4.569 4.480 0.042 0.000 0.265 148 M C 1.962 178.262 176.300 -0.000 0.000 1.068 148 M CA 1.630 56.966 55.300 0.061 0.000 1.118 148 M CB -0.339 32.229 32.600 -0.053 0.000 1.395 148 M HN 0.479 nan 8.290 nan 0.000 0.435 149 Q N -1.099 118.703 119.800 0.002 0.000 2.462 149 Q HA 0.127 4.492 4.340 0.042 0.000 0.224 149 Q C 0.066 176.077 176.000 0.018 0.000 0.911 149 Q CA 0.263 56.075 55.803 0.015 0.000 0.925 149 Q CB 0.459 29.219 28.738 0.036 0.000 1.063 149 Q HN 0.265 nan 8.270 nan 0.000 0.572 150 E N 1.413 121.625 120.200 0.021 0.000 2.227 150 E HA 0.249 4.624 4.350 0.042 0.000 0.268 150 E C -0.716 175.841 176.600 -0.072 0.000 0.990 150 E CA -0.340 56.096 56.400 0.060 0.000 0.856 150 E CB 1.096 30.960 29.700 0.273 0.000 1.159 150 E HN 0.002 nan 8.360 nan 0.000 0.401 151 K N 1.789 122.193 120.400 0.007 0.000 2.363 151 K HA 0.175 4.520 4.320 0.042 0.000 0.240 151 K C -0.048 176.575 176.600 0.038 0.000 1.169 151 K CA -0.115 56.147 56.287 -0.043 0.000 1.131 151 K CB -0.342 32.136 32.500 -0.036 0.000 1.771 151 K HN 0.354 nan 8.250 nan 0.000 0.380 152 F N -2.191 117.759 119.950 -0.000 0.000 2.724 152 F HA 0.368 4.921 4.527 0.043 0.000 0.310 152 F C 0.635 176.422 175.800 -0.021 0.000 1.107 152 F CA -1.186 56.805 58.000 -0.016 0.000 1.218 152 F CB -0.080 38.904 39.000 -0.027 0.000 1.042 152 F HN 0.053 nan 8.300 nan 0.000 0.540 153 G N 1.042 109.745 108.800 -0.163 0.000 2.442 153 G HA2 0.453 4.438 3.960 0.042 0.000 0.249 153 G HA3 0.453 4.438 3.960 0.042 0.000 0.249 153 G C -0.534 174.355 174.900 -0.019 0.000 1.263 153 G CA -0.054 44.969 45.100 -0.129 0.000 0.846 153 G HN 0.318 nan 8.290 nan 0.000 0.555 154 S N -0.110 115.522 115.700 -0.114 0.000 2.709 154 S HA 0.704 5.199 4.470 0.042 0.000 0.302 154 S C -0.715 173.670 174.600 -0.359 0.000 1.127 154 S CA -0.657 57.409 58.200 -0.223 0.000 0.905 154 S CB 1.566 64.549 63.200 -0.362 0.000 1.151 154 S HN 0.431 nan 8.310 nan 0.000 0.510 155 I N 1.592 121.903 120.570 -0.432 0.000 2.498 155 I HA 0.473 4.668 4.170 0.042 0.000 0.290 155 I C -1.383 174.519 176.117 -0.358 0.000 1.032 155 I CA -0.518 60.575 61.300 -0.345 0.000 1.073 155 I CB 1.138 38.935 38.000 -0.338 0.000 1.251 155 I HN 0.629 nan 8.210 nan 0.000 0.426 156 Y N 3.554 123.806 120.300 -0.079 0.000 2.598 156 Y HA 0.585 5.160 4.550 0.042 0.000 0.340 156 Y C 0.030 175.851 175.900 -0.131 0.000 1.038 156 Y CA -0.616 57.434 58.100 -0.083 0.000 1.100 156 Y CB 2.117 40.530 38.460 -0.078 0.000 1.281 156 Y HN 0.587 nan 8.280 nan 0.000 0.488 157 C N 2.953 122.228 119.300 -0.041 0.000 2.432 157 C HA 0.546 5.031 4.460 0.042 0.000 0.334 157 C C -1.382 173.463 174.990 -0.240 0.000 1.155 157 C CA -0.908 57.848 59.018 -0.435 0.000 1.335 157 C CB -1.173 26.029 27.740 -0.897 0.000 1.964 157 C HN 0.668 nan 8.230 nan 0.000 0.444 158 F N 6.787 126.500 119.950 -0.394 0.000 2.350 158 F HA 0.482 5.033 4.527 0.040 0.000 0.365 158 F C 0.955 176.576 175.800 -0.298 0.000 1.122 158 F CA -0.164 57.672 58.000 -0.274 0.000 1.139 158 F CB 0.956 39.819 39.000 -0.228 0.000 1.220 158 F HN 0.760 nan 8.300 nan 0.000 0.499 159 T N 0.738 114.925 114.554 -0.613 0.000 2.788 159 T HA 0.146 4.521 4.350 0.042 0.000 0.287 159 T C 1.522 175.874 174.700 -0.579 0.000 1.007 159 T CA 0.087 61.876 62.100 -0.517 0.000 1.005 159 T CB 1.037 69.691 68.868 -0.356 0.000 1.012 159 T HN 0.678 nan 8.240 nan 0.000 0.530 160 T N -1.371 112.978 114.554 -0.342 0.000 2.881 160 T HA -0.138 4.237 4.350 0.042 0.000 0.270 160 T C 1.141 175.703 174.700 -0.229 0.000 1.068 160 T CA 1.250 63.203 62.100 -0.245 0.000 1.131 160 T CB -0.579 68.206 68.868 -0.139 0.000 0.871 160 T HN 0.838 nan 8.240 nan 0.000 0.479 161 D N 0.964 121.222 120.400 -0.238 0.000 2.336 161 D HA 0.224 4.889 4.640 0.042 0.000 0.228 161 D C 1.409 177.582 176.300 -0.213 0.000 1.120 161 D CA 0.293 54.189 54.000 -0.172 0.000 0.839 161 D CB -0.698 40.031 40.800 -0.119 0.000 0.932 161 D HN 0.599 nan 8.370 nan 0.000 0.509 162 G N 0.720 109.276 108.800 -0.407 0.000 2.160 162 G HA2 -0.259 3.726 3.960 0.042 0.000 0.251 162 G HA3 -0.259 3.726 3.960 0.042 0.000 0.251 162 G C -0.096 174.628 174.900 -0.293 0.000 1.008 162 G CA -0.194 44.634 45.100 -0.453 0.000 0.724 162 G HN 0.355 nan 8.290 nan 0.000 0.514 163 Q N -0.827 118.774 119.800 -0.332 0.000 2.257 163 Q HA 0.637 5.002 4.340 0.042 0.000 0.255 163 Q C 0.163 176.144 176.000 -0.032 0.000 0.920 163 Q CA -0.743 54.988 55.803 -0.121 0.000 0.927 163 Q CB 1.551 30.222 28.738 -0.112 0.000 1.229 163 Q HN 0.364 nan 8.270 nan 0.000 0.433 164 M N 4.275 123.949 119.600 0.123 0.000 2.152 164 M HA 0.380 4.885 4.480 0.042 0.000 0.354 164 M C -1.444 174.920 176.300 0.107 0.000 1.173 164 M CA 0.045 55.443 55.300 0.164 0.000 1.110 164 M CB -0.031 32.623 32.600 0.091 0.000 1.366 164 M HN 0.498 nan 8.290 nan 0.000 0.415 165 I N 3.339 123.967 120.570 0.095 0.000 2.354 165 I HA 0.315 4.510 4.170 0.042 0.000 0.292 165 I C -0.032 176.177 176.117 0.154 0.000 0.989 165 I CA -0.719 60.635 61.300 0.089 0.000 1.188 165 I CB 1.718 39.711 38.000 -0.012 0.000 1.342 165 I HN 0.566 nan 8.210 nan 0.000 0.457 166 Q N 4.975 124.848 119.800 0.122 0.000 2.307 166 Q HA 0.168 4.533 4.340 0.042 0.000 0.259 166 Q C 0.635 176.569 176.000 -0.110 0.000 0.998 166 Q CA -0.343 55.388 55.803 -0.120 0.000 0.923 166 Q CB 1.314 29.938 28.738 -0.189 0.000 1.196 166 Q HN 0.763 nan 8.270 nan 0.000 0.416 167 V N 0.214 120.046 119.914 -0.137 0.000 3.471 167 V HA 0.311 4.456 4.120 0.042 0.000 0.258 167 V C 0.225 176.255 176.094 -0.107 0.000 1.192 167 V CA 0.502 62.747 62.300 -0.092 0.000 1.116 167 V CB 0.437 32.234 31.823 -0.044 0.000 0.792 167 V HN 0.686 nan 8.190 nan 0.000 0.459 168 D N -2.170 118.152 120.400 -0.129 0.000 2.694 168 D HA 0.551 5.216 4.640 0.042 0.000 0.260 168 D C -0.846 175.447 176.300 -0.012 0.000 1.250 168 D CA 0.409 54.394 54.000 -0.024 0.000 0.763 168 D CB 2.108 42.963 40.800 0.091 0.000 1.311 168 D HN 0.153 nan 8.370 nan 0.000 0.420 169 T N -0.674 113.929 114.554 0.081 0.000 2.626 169 T HA 0.643 5.018 4.350 0.042 0.000 0.299 169 T C -0.991 173.766 174.700 0.095 0.000 1.181 169 T CA 0.988 63.144 62.100 0.093 0.000 1.053 169 T CB 0.491 69.358 68.868 -0.002 0.000 1.566 169 T HN 1.357 nan 8.240 nan 0.000 0.486 170 A N 0.112 122.960 122.820 0.046 0.000 2.996 170 A HA -0.053 4.292 4.320 0.042 0.000 0.257 170 A C -0.293 177.178 177.584 -0.188 0.000 1.394 170 A CA 0.752 52.747 52.037 -0.069 0.000 0.820 170 A CB -2.742 16.170 19.000 -0.147 0.000 1.054 170 A HN 0.559 nan 8.150 nan 0.000 0.619 171 F N -0.379 119.476 119.950 -0.159 0.000 2.397 171 F HA 0.535 5.080 4.527 0.030 0.000 0.331 171 F C 1.007 176.720 175.800 -0.145 0.000 1.090 171 F CA -0.017 57.885 58.000 -0.164 0.000 1.065 171 F CB 1.336 40.236 39.000 -0.167 0.000 1.184 171 F HN 0.331 nan 8.300 nan 0.000 0.499 172 Q N 3.471 123.329 119.800 0.097 0.000 2.571 172 Q HA 0.239 4.604 4.340 0.042 0.000 0.222 172 Q C -1.104 175.004 176.000 0.179 0.000 1.167 172 Q CA -0.478 55.358 55.803 0.055 0.000 0.966 172 Q CB -0.214 28.559 28.738 0.057 0.000 1.274 172 Q HN 0.669 nan 8.270 nan 0.000 0.552 173 F N 3.080 122.977 119.950 -0.089 0.000 2.659 173 F HA -0.167 4.384 4.527 0.040 0.000 0.368 173 F C -2.298 173.494 175.800 -0.013 0.000 1.083 173 F CA -0.342 57.609 58.000 -0.081 0.000 1.195 173 F CB -0.268 38.679 39.000 -0.089 0.000 1.616 173 F HN 0.439 nan 8.300 nan 0.000 0.801 174 P HA 0.111 nan 4.420 nan 0.000 0.271 174 P C -0.258 176.989 177.300 -0.089 0.000 1.216 174 P CA 0.227 63.268 63.100 -0.099 0.000 0.771 174 P CB 1.585 33.050 31.700 -0.390 0.000 0.864 175 N N 1.809 120.526 118.700 0.027 0.000 2.719 175 N HA 0.159 4.924 4.740 0.042 0.000 0.133 175 N C 0.510 176.038 175.510 0.031 0.000 1.637 175 N CA 0.153 53.248 53.050 0.075 0.000 1.184 175 N CB -0.270 38.346 38.487 0.215 0.000 0.995 175 N HN 0.412 nan 8.380 nan 0.000 0.423 176 G N 1.130 109.962 108.800 0.054 0.000 2.554 176 G HA2 0.408 4.393 3.960 0.042 0.000 0.238 176 G HA3 0.408 4.393 3.960 0.042 0.000 0.238 176 G C -0.415 174.471 174.900 -0.023 0.000 1.259 176 G CA 0.022 45.138 45.100 0.026 0.000 0.843 176 G HN 0.471 nan 8.290 nan 0.000 0.582 177 I N 0.243 120.792 120.570 -0.034 0.000 2.827 177 I HA 0.686 4.881 4.170 0.042 0.000 0.298 177 I C -0.570 175.503 176.117 -0.073 0.000 1.235 177 I CA -0.811 60.446 61.300 -0.072 0.000 1.021 177 I CB 2.063 40.034 38.000 -0.049 0.000 1.259 177 I HN 0.832 nan 8.210 nan 0.000 0.427 178 A N 5.602 128.341 122.820 -0.134 0.000 2.606 178 A HA 0.806 5.151 4.320 0.042 0.000 0.293 178 A C -2.002 175.521 177.584 -0.102 0.000 1.082 178 A CA -0.528 51.455 52.037 -0.089 0.000 0.685 178 A CB 1.971 20.828 19.000 -0.238 0.000 1.284 178 A HN 0.403 nan 8.150 nan 0.000 0.408 179 V N 1.544 121.450 119.914 -0.014 0.000 2.409 179 V HA 0.532 4.677 4.120 0.042 0.000 0.291 179 V C 0.259 176.158 176.094 -0.325 0.000 1.020 179 V CA -0.583 61.549 62.300 -0.279 0.000 0.848 179 V CB 1.483 33.060 31.823 -0.410 0.000 0.990 179 V HN 0.902 nan 8.190 nan 0.000 0.430 180 R N 3.960 124.151 120.500 -0.514 0.000 2.297 180 R HA 0.429 4.794 4.340 0.042 0.000 0.308 180 R C -0.775 175.128 176.300 -0.661 0.000 1.029 180 R CA -0.449 55.198 56.100 -0.754 0.000 0.929 180 R CB 0.576 30.426 30.300 -0.751 0.000 1.046 180 R HN 0.795 nan 8.270 nan 0.000 0.461 181 H N 3.806 122.742 119.070 -0.224 0.000 2.573 181 H HA 0.279 4.870 4.556 0.059 0.000 0.351 181 H C 0.309 175.792 175.328 0.259 0.000 1.163 181 H CA -0.773 55.309 56.048 0.057 0.000 1.205 181 H CB 1.646 31.346 29.762 -0.104 0.000 1.605 181 H HN 0.363 nan 8.280 nan 0.000 0.525 182 M N 1.076 120.855 119.600 0.297 0.000 2.163 182 M HA -0.003 4.502 4.480 0.042 0.000 0.305 182 M C 1.284 177.636 176.300 0.088 0.000 1.166 182 M CA -0.133 55.163 55.300 -0.008 0.000 1.132 182 M CB 0.130 32.610 32.600 -0.199 0.000 1.413 182 M HN 0.576 nan 8.290 nan 0.000 0.478 183 N N 1.212 119.929 118.700 0.029 0.000 2.205 183 N HA -0.186 4.579 4.740 0.042 0.000 0.186 183 N C 0.610 176.158 175.510 0.064 0.000 1.015 183 N CA 1.430 54.511 53.050 0.052 0.000 0.862 183 N CB -0.190 38.312 38.487 0.025 0.000 0.986 183 N HN 0.608 nan 8.380 nan 0.000 0.429 184 D N -1.740 118.690 120.400 0.050 0.000 2.363 184 D HA 0.133 4.798 4.640 0.042 0.000 0.226 184 D C 1.194 177.551 176.300 0.094 0.000 1.020 184 D CA 0.646 54.680 54.000 0.057 0.000 0.892 184 D CB -0.366 40.455 40.800 0.034 0.000 0.900 184 D HN 0.186 nan 8.370 nan 0.000 0.531 185 G N -0.092 108.803 108.800 0.159 0.000 2.175 185 G HA2 -0.304 3.681 3.960 0.042 0.000 0.244 185 G HA3 -0.304 3.681 3.960 0.042 0.000 0.244 185 G C 0.325 175.429 174.900 0.339 0.000 0.982 185 G CA -0.114 45.148 45.100 0.270 0.000 0.641 185 G HN 0.482 nan 8.290 nan 0.000 0.527 186 R N 1.171 121.817 120.500 0.244 0.000 2.389 186 R HA 0.398 4.763 4.340 0.042 0.000 0.295 186 R C -2.598 173.892 176.300 0.317 0.000 1.075 186 R CA -1.617 54.624 56.100 0.235 0.000 1.005 186 R CB 0.372 30.741 30.300 0.116 0.000 0.987 186 R HN 0.095 nan 8.270 nan 0.000 0.452 187 P HA 0.075 nan 4.420 nan 0.000 0.276 187 P C -0.882 176.483 177.300 0.108 0.000 1.235 187 P CA 0.212 63.348 63.100 0.061 0.000 0.772 187 P CB 0.228 31.953 31.700 0.041 0.000 0.871 188 Y N 0.672 120.849 120.300 -0.204 0.000 2.459 188 Y HA 0.423 5.013 4.550 0.065 0.000 0.271 188 Y C -0.147 175.657 175.900 -0.159 0.000 1.063 188 Y CA -0.023 57.998 58.100 -0.131 0.000 1.216 188 Y CB 0.265 38.686 38.460 -0.064 0.000 1.335 188 Y HN 0.202 nan 8.280 nan 0.000 0.550 189 Q N 1.622 121.025 119.800 -0.661 0.000 2.305 189 Q HA 0.489 4.854 4.340 0.042 0.000 0.271 189 Q C -2.205 173.477 176.000 -0.530 0.000 1.046 189 Q CA -1.056 54.402 55.803 -0.576 0.000 0.798 189 Q CB 3.351 31.663 28.738 -0.710 0.000 1.286 189 Q HN 0.317 nan 8.270 nan 0.000 0.435 190 L N 3.905 124.869 121.223 -0.433 0.000 2.296 190 L HA 0.506 4.871 4.340 0.042 0.000 0.286 190 L C -1.389 175.296 176.870 -0.309 0.000 1.023 190 L CA -0.370 54.194 54.840 -0.460 0.000 0.812 190 L CB 1.044 42.758 42.059 -0.574 0.000 1.223 190 L HN 0.502 nan 8.230 nan 0.000 0.421 191 I N 6.319 126.677 120.570 -0.353 0.000 2.378 191 I HA 0.467 4.662 4.170 0.042 0.000 0.291 191 I C -0.533 175.454 176.117 -0.217 0.000 0.992 191 I CA -0.599 60.464 61.300 -0.396 0.000 1.154 191 I CB 1.695 39.290 38.000 -0.674 0.000 1.315 191 I HN 0.257 nan 8.210 nan 0.000 0.448 192 V N 4.958 124.830 119.914 -0.072 0.000 2.588 192 V HA 0.674 4.819 4.120 0.042 0.000 0.304 192 V C 0.272 176.428 176.094 0.104 0.000 1.042 192 V CA -0.828 61.470 62.300 -0.004 0.000 0.877 192 V CB 1.852 33.675 31.823 -0.001 0.000 0.996 192 V HN 0.858 nan 8.190 nan 0.000 0.425 193 A N 3.204 126.061 122.820 0.062 0.000 2.309 193 A HA 0.682 5.027 4.320 0.042 0.000 0.298 193 A C -0.074 177.642 177.584 0.219 0.000 1.165 193 A CA -0.365 51.747 52.037 0.125 0.000 0.821 193 A CB 0.542 19.589 19.000 0.078 0.000 1.102 193 A HN 0.897 nan 8.150 nan 0.000 0.500 194 E N 2.566 122.957 120.200 0.318 0.000 2.183 194 E HA 0.279 4.654 4.350 0.042 0.000 0.250 194 E C 0.411 177.158 176.600 0.244 0.000 0.901 194 E CA -0.347 56.277 56.400 0.373 0.000 0.741 194 E CB 0.578 30.639 29.700 0.603 0.000 1.182 194 E HN 0.734 nan 8.360 nan 0.000 0.425 195 T N 4.662 119.343 114.554 0.211 0.000 2.516 195 T HA -0.136 4.239 4.350 0.042 0.000 0.261 195 T C -0.981 173.748 174.700 0.049 0.000 1.130 195 T CA 1.699 63.864 62.100 0.107 0.000 1.193 195 T CB -0.866 68.008 68.868 0.010 0.000 0.864 195 T HN 0.543 nan 8.240 nan 0.000 0.410 196 P HA -0.079 nan 4.420 nan 0.000 0.220 196 P C 1.463 178.775 177.300 0.020 0.000 1.148 196 P CA 1.554 64.647 63.100 -0.011 0.000 0.803 196 P CB -0.487 31.196 31.700 -0.028 0.000 0.782 197 T N -4.211 110.388 114.554 0.074 0.000 3.148 197 T HA 0.085 4.461 4.350 0.042 0.000 0.253 197 T C 0.855 175.590 174.700 0.058 0.000 1.134 197 T CA -0.070 62.079 62.100 0.081 0.000 1.051 197 T CB -0.700 68.258 68.868 0.150 0.000 0.959 197 T HN -0.069 nan 8.240 nan 0.000 0.525 198 K N 0.541 120.973 120.400 0.053 0.000 3.129 198 K HA -0.127 4.218 4.320 0.042 0.000 0.273 198 K C -0.539 176.079 176.600 0.031 0.000 1.123 198 K CA 0.848 57.166 56.287 0.052 0.000 0.800 198 K CB -1.980 30.543 32.500 0.038 0.000 1.238 198 K HN 0.607 nan 8.250 nan 0.000 0.492 199 K N 0.081 120.473 120.400 -0.013 0.000 2.385 199 K HA 0.644 4.989 4.320 0.042 0.000 0.248 199 K C -0.018 176.465 176.600 -0.195 0.000 0.955 199 K CA -0.896 55.258 56.287 -0.220 0.000 0.816 199 K CB 1.752 33.977 32.500 -0.459 0.000 1.250 199 K HN -0.047 nan 8.250 nan 0.000 0.434 200 L N 1.870 122.898 121.223 -0.325 0.000 2.333 200 L HA 0.498 4.863 4.340 0.042 0.000 0.280 200 L C -1.265 175.467 176.870 -0.229 0.000 1.004 200 L CA -0.780 53.967 54.840 -0.154 0.000 0.820 200 L CB 1.017 43.012 42.059 -0.106 0.000 1.247 200 L HN 0.518 nan 8.230 nan 0.000 0.416 201 W N 1.577 122.877 121.300 -0.001 0.000 2.578 201 W HA 0.638 5.308 4.660 0.017 0.000 0.346 201 W C 0.155 176.598 176.519 -0.127 0.000 1.075 201 W CA -0.360 56.968 57.345 -0.027 0.000 1.233 201 W CB 2.044 31.538 29.460 0.057 0.000 1.358 201 W HN 0.446 nan 8.180 nan 0.000 0.574 202 S N 0.774 116.514 115.700 0.067 0.000 2.570 202 S HA 0.789 5.284 4.470 0.042 0.000 0.286 202 S C -1.635 172.850 174.600 -0.190 0.000 1.099 202 S CA -0.808 57.332 58.200 -0.100 0.000 0.913 202 S CB 1.644 64.755 63.200 -0.148 0.000 1.085 202 S HN 0.387 nan 8.310 nan 0.000 0.480 203 Y N -0.316 119.926 120.300 -0.096 0.000 2.553 203 Y HA 0.494 5.057 4.550 0.022 0.000 0.347 203 Y C -0.640 175.179 175.900 -0.134 0.000 1.019 203 Y CA -0.954 57.099 58.100 -0.077 0.000 1.032 203 Y CB 1.524 39.921 38.460 -0.105 0.000 1.284 203 Y HN 0.607 nan 8.280 nan 0.000 0.466 204 D N 2.146 122.608 120.400 0.103 0.000 2.225 204 D HA 0.357 5.022 4.640 0.042 0.000 0.248 204 D C -0.423 175.882 176.300 0.009 0.000 1.096 204 D CA -0.004 54.018 54.000 0.037 0.000 0.863 204 D CB 1.483 42.329 40.800 0.076 0.000 1.156 204 D HN 0.372 nan 8.370 nan 0.000 0.450 205 I N 2.926 123.466 120.570 -0.050 0.000 2.325 205 I HA 0.065 4.260 4.170 0.042 0.000 0.291 205 I C 1.428 177.571 176.117 0.043 0.000 1.019 205 I CA -0.349 60.916 61.300 -0.057 0.000 1.302 205 I CB 1.010 38.917 38.000 -0.155 0.000 1.401 205 I HN 0.020 nan 8.210 nan 0.000 0.485 206 K N 4.388 124.830 120.400 0.069 0.000 2.354 206 K HA 0.398 4.743 4.320 0.042 0.000 0.194 206 K C 0.509 177.160 176.600 0.085 0.000 1.038 206 K CA -0.003 56.330 56.287 0.075 0.000 1.052 206 K CB 1.177 33.717 32.500 0.067 0.000 0.861 206 K HN 0.883 nan 8.250 nan 0.000 0.535 207 G N 1.165 110.035 108.800 0.116 0.000 2.315 207 G HA2 0.148 4.133 3.960 0.042 0.000 0.294 207 G HA3 0.148 4.133 3.960 0.042 0.000 0.294 207 G C -3.198 171.799 174.900 0.161 0.000 1.300 207 G CA -1.007 44.162 45.100 0.115 0.000 0.843 207 G HN -0.298 nan 8.290 nan 0.000 0.527 208 P HA 0.373 nan 4.420 nan 0.000 0.262 208 P C 0.659 177.948 177.300 -0.019 0.000 1.199 208 P CA 1.762 64.874 63.100 0.019 0.000 0.763 208 P CB 1.089 32.757 31.700 -0.054 0.000 0.790 209 A N 2.978 125.737 122.820 -0.103 0.000 2.826 209 A HA -0.264 4.081 4.320 0.042 0.000 0.274 209 A C 0.073 177.710 177.584 0.089 0.000 1.443 209 A CA 1.122 53.100 52.037 -0.099 0.000 0.833 209 A CB -2.361 16.541 19.000 -0.164 0.000 1.023 209 A HN 0.586 nan 8.150 nan 0.000 0.600 210 K N 0.251 120.769 120.400 0.196 0.000 2.521 210 K HA 0.646 4.991 4.320 0.042 0.000 0.248 210 K C -0.262 176.415 176.600 0.127 0.000 0.978 210 K CA -0.113 56.250 56.287 0.126 0.000 0.947 210 K CB 1.196 33.750 32.500 0.089 0.000 1.165 210 K HN 0.714 nan 8.250 nan 0.000 0.445 211 I N -0.806 119.807 120.570 0.071 0.000 2.689 211 I HA 0.561 4.756 4.170 0.042 0.000 0.299 211 I C -0.765 175.412 176.117 0.099 0.000 1.059 211 I CA -0.780 60.534 61.300 0.023 0.000 1.055 211 I CB 2.114 39.998 38.000 -0.194 0.000 1.243 211 I HN 0.470 nan 8.210 nan 0.000 0.425 212 E N 2.272 122.572 120.200 0.167 0.000 2.460 212 E HA 0.330 4.705 4.350 0.042 0.000 0.277 212 E C -1.025 175.689 176.600 0.190 0.000 1.010 212 E CA -1.188 55.318 56.400 0.177 0.000 0.838 212 E CB 1.266 31.029 29.700 0.104 0.000 1.448 212 E HN 0.759 nan 8.360 nan 0.000 0.462 213 N N 1.605 120.378 118.700 0.121 0.000 2.708 213 N HA -0.189 4.576 4.740 0.042 0.000 0.255 213 N C -1.096 174.412 175.510 -0.003 0.000 1.046 213 N CA 0.659 53.749 53.050 0.066 0.000 0.715 213 N CB -0.821 37.706 38.487 0.067 0.000 0.895 213 N HN 0.465 nan 8.380 nan 0.000 0.545 214 K N 1.326 121.681 120.400 -0.075 0.000 2.412 214 K HA 0.108 4.453 4.320 0.042 0.000 0.281 214 K C -0.103 176.448 176.600 -0.083 0.000 1.027 214 K CA 0.118 56.190 56.287 -0.359 0.000 0.989 214 K CB 0.429 32.708 32.500 -0.368 0.000 0.935 214 K HN 0.396 nan 8.250 nan 0.000 0.475 215 K N 3.085 123.482 120.400 -0.004 0.000 2.532 215 K HA 0.204 4.549 4.320 0.042 0.000 0.265 215 K C -1.447 175.225 176.600 0.119 0.000 0.948 215 K CA -0.859 55.494 56.287 0.110 0.000 0.842 215 K CB 1.890 34.424 32.500 0.058 0.000 1.392 215 K HN 0.339 nan 8.250 nan 0.000 0.436 216 V N 4.436 124.289 119.914 -0.101 0.000 2.415 216 V HA 0.022 4.167 4.120 0.042 0.000 0.267 216 V C 0.404 176.350 176.094 -0.246 0.000 1.042 216 V CA 0.109 62.113 62.300 -0.493 0.000 1.000 216 V CB 0.401 31.889 31.823 -0.558 0.000 1.015 216 V HN 0.875 nan 8.190 nan 0.000 0.478 217 W N 4.987 126.038 121.300 -0.416 0.000 2.574 217 W HA 0.424 5.064 4.660 -0.033 0.000 0.282 217 W C 1.038 177.347 176.519 -0.349 0.000 1.197 217 W CA 0.892 58.058 57.345 -0.298 0.000 1.376 217 W CB 0.315 29.631 29.460 -0.240 0.000 1.091 217 W HN 0.624 nan 8.180 nan 0.000 0.569 218 G N -0.871 107.730 108.800 -0.333 0.000 2.690 218 G HA2 0.402 4.387 3.960 0.042 0.000 0.291 218 G HA3 0.402 4.387 3.960 0.042 0.000 0.291 218 G C -2.101 172.489 174.900 -0.516 0.000 1.403 218 G CA -0.747 44.078 45.100 -0.457 0.000 0.864 218 G HN 0.020 nan 8.290 nan 0.000 0.480 219 H N 0.712 119.821 119.070 0.065 0.000 2.547 219 H HA 0.341 4.926 4.556 0.049 0.000 0.342 219 H C -0.411 175.047 175.328 0.218 0.000 1.048 219 H CA -0.486 55.603 56.048 0.068 0.000 1.204 219 H CB 2.116 31.886 29.762 0.013 0.000 1.493 219 H HN 0.163 nan 8.280 nan 0.000 0.511 220 I N 5.253 125.976 120.570 0.256 0.000 2.371 220 I HA 0.168 4.363 4.170 0.042 0.000 0.290 220 I C -1.987 174.238 176.117 0.179 0.000 1.028 220 I CA -2.400 59.054 61.300 0.258 0.000 1.345 220 I CB 0.684 38.808 38.000 0.208 0.000 1.407 220 I HN 0.255 nan 8.210 nan 0.000 0.501 221 P HA 0.415 nan 4.420 nan 0.000 0.272 221 P C 0.011 177.406 177.300 0.159 0.000 1.223 221 P CA 0.210 63.363 63.100 0.088 0.000 0.784 221 P CB 0.688 32.392 31.700 0.005 0.000 0.923 222 G N 0.396 109.271 108.800 0.124 0.000 2.650 222 G HA2 0.043 4.028 3.960 0.042 0.000 0.686 222 G HA3 0.043 4.028 3.960 0.042 0.000 0.686 222 G C 0.194 175.148 174.900 0.090 0.000 1.205 222 G CA -0.101 45.136 45.100 0.229 0.000 0.781 222 G HN 0.673 nan 8.290 nan 0.000 0.648 223 T N -1.976 112.640 114.554 0.104 0.000 3.040 223 T HA 0.327 4.702 4.350 0.042 0.000 0.266 223 T C 0.984 175.671 174.700 -0.022 0.000 1.005 223 T CA 0.858 62.956 62.100 -0.002 0.000 0.906 223 T CB -0.230 68.651 68.868 0.021 0.000 1.082 223 T HN 1.456 nan 8.240 nan 0.000 0.531 224 H N 1.015 120.109 119.070 0.039 0.000 2.822 224 H HA 0.339 4.919 4.556 0.041 0.000 0.373 224 H C -0.458 174.921 175.328 0.084 0.000 1.223 224 H CA -0.171 55.909 56.048 0.053 0.000 1.436 224 H CB 0.460 30.252 29.762 0.051 0.000 1.439 224 H HN 0.082 nan 8.280 nan 0.000 0.618 225 E N 0.619 120.900 120.200 0.135 0.000 2.290 225 E HA 0.370 4.745 4.350 0.042 0.000 0.277 225 E C 0.789 177.549 176.600 0.267 0.000 1.035 225 E CA 0.698 57.166 56.400 0.113 0.000 0.873 225 E CB 1.148 30.941 29.700 0.155 0.000 1.029 225 E HN 0.907 nan 8.360 nan 0.000 0.419 226 G N 1.370 110.245 108.800 0.125 0.000 2.255 226 G HA2 0.339 4.324 3.960 0.042 0.000 0.216 226 G HA3 0.339 4.324 3.960 0.042 0.000 0.216 226 G C -0.036 174.925 174.900 0.102 0.000 1.307 226 G CA 0.112 45.366 45.100 0.258 0.000 1.162 226 G HN 0.944 nan 8.290 nan 0.000 0.494 227 G N -1.584 107.383 108.800 0.278 0.000 2.339 227 G HA2 0.608 4.593 3.960 0.042 0.000 0.275 227 G HA3 0.608 4.593 3.960 0.042 0.000 0.275 227 G C 0.124 175.169 174.900 0.241 0.000 1.323 227 G CA 1.018 46.245 45.100 0.210 0.000 0.927 227 G HN 2.420 nan 8.290 nan 0.000 0.486 228 A N -0.090 122.843 122.820 0.188 0.000 2.546 228 A HA 0.496 4.841 4.320 0.042 0.000 0.243 228 A C 0.738 178.413 177.584 0.151 0.000 1.063 228 A CA 1.621 53.764 52.037 0.176 0.000 0.757 228 A CB 0.346 19.429 19.000 0.138 0.000 0.991 228 A HN 0.824 nan 8.150 nan 0.000 0.503 229 D N 1.823 122.320 120.400 0.160 0.000 2.970 229 D HA 0.315 4.980 4.640 0.042 0.000 0.236 229 D C 0.996 177.368 176.300 0.120 0.000 1.415 229 D CA 0.942 55.023 54.000 0.135 0.000 1.279 229 D CB 0.022 40.914 40.800 0.154 0.000 0.932 229 D HN 0.658 nan 8.370 nan 0.000 0.216 230 G N 0.370 109.247 108.800 0.130 0.000 2.476 230 G HA2 0.593 4.578 3.960 0.042 0.000 0.286 230 G HA3 0.593 4.578 3.960 0.042 0.000 0.286 230 G C -0.028 174.930 174.900 0.097 0.000 1.177 230 G CA -0.287 44.882 45.100 0.116 0.000 0.870 230 G HN 0.457 nan 8.290 nan 0.000 0.528 231 M N -0.084 119.556 119.600 0.066 0.000 2.578 231 M HA 0.732 5.237 4.480 0.042 0.000 0.276 231 M C -2.193 174.111 176.300 0.006 0.000 1.245 231 M CA -1.006 54.298 55.300 0.008 0.000 0.871 231 M CB 2.918 35.462 32.600 -0.093 0.000 1.722 231 M HN 0.335 nan 8.290 nan 0.000 0.473 232 D N 0.438 120.818 120.400 -0.034 0.000 2.648 232 D HA 0.535 5.200 4.640 0.042 0.000 0.244 232 D C -1.974 174.313 176.300 -0.021 0.000 1.244 232 D CA -0.182 53.839 54.000 0.035 0.000 0.772 232 D CB 2.290 43.240 40.800 0.251 0.000 1.379 232 D HN 0.517 nan 8.370 nan 0.000 0.428 233 F N 1.307 121.342 119.950 0.142 0.000 2.397 233 F HA 0.250 4.792 4.527 0.024 0.000 0.331 233 F C 1.091 176.912 175.800 0.035 0.000 1.090 233 F CA -0.491 57.577 58.000 0.114 0.000 1.065 233 F CB 0.953 39.997 39.000 0.073 0.000 1.184 233 F HN 0.139 nan 8.300 nan 0.000 0.499 234 D N 0.052 120.634 120.400 0.302 0.000 2.478 234 D HA 0.130 4.795 4.640 0.042 0.000 0.263 234 D C 0.748 177.100 176.300 0.088 0.000 1.153 234 D CA -0.549 53.487 54.000 0.061 0.000 1.038 234 D CB 0.167 41.235 40.800 0.446 0.000 1.120 234 D HN 0.717 nan 8.370 nan 0.000 0.564 235 E N -0.901 119.309 120.200 0.016 0.000 2.267 235 E HA -0.214 4.161 4.350 0.042 0.000 0.197 235 E C 0.089 176.737 176.600 0.080 0.000 0.998 235 E CA 1.041 57.462 56.400 0.034 0.000 0.830 235 E CB -0.275 29.429 29.700 0.007 0.000 0.751 235 E HN 0.307 nan 8.360 nan 0.000 0.491 236 D N 0.592 121.072 120.400 0.133 0.000 2.342 236 D HA 0.056 4.721 4.640 0.042 0.000 0.221 236 D C -0.212 176.188 176.300 0.166 0.000 1.101 236 D CA -0.015 54.065 54.000 0.134 0.000 0.837 236 D CB 0.168 41.052 40.800 0.140 0.000 0.938 236 D HN 0.114 nan 8.370 nan 0.000 0.508 237 N N 0.941 119.750 118.700 0.183 0.000 2.829 237 N HA -0.158 4.608 4.740 0.042 0.000 0.250 237 N C -0.630 175.167 175.510 0.478 0.000 1.090 237 N CA 0.382 53.547 53.050 0.192 0.000 0.781 237 N CB -1.429 37.068 38.487 0.017 0.000 1.124 237 N HN 0.291 nan 8.380 nan 0.000 0.559 238 N N 0.967 119.955 118.700 0.479 0.000 2.529 238 N HA 0.258 5.023 4.740 0.042 0.000 0.278 238 N C 0.050 175.865 175.510 0.509 0.000 1.146 238 N CA -0.251 53.092 53.050 0.488 0.000 0.980 238 N CB 1.259 40.026 38.487 0.466 0.000 1.124 238 N HN 0.207 nan 8.380 nan 0.000 0.458 239 L N 3.174 124.646 121.223 0.415 0.000 2.265 239 L HA 0.395 4.760 4.340 0.042 0.000 0.289 239 L C -1.185 175.783 176.870 0.163 0.000 1.033 239 L CA -0.505 54.383 54.840 0.078 0.000 0.814 239 L CB 0.663 42.673 42.059 -0.083 0.000 1.203 239 L HN 0.316 nan 8.230 nan 0.000 0.423 240 L N 6.159 127.413 121.223 0.051 0.000 2.275 240 L HA 0.569 4.934 4.340 0.042 0.000 0.288 240 L C -0.566 176.345 176.870 0.069 0.000 1.046 240 L CA -0.089 54.772 54.840 0.035 0.000 0.805 240 L CB 1.676 43.679 42.059 -0.094 0.000 1.193 240 L HN 0.317 nan 8.230 nan 0.000 0.426 241 V N 2.650 122.650 119.914 0.143 0.000 2.483 241 V HA 0.642 4.787 4.120 0.042 0.000 0.297 241 V C 0.179 176.370 176.094 0.162 0.000 1.027 241 V CA -1.085 61.309 62.300 0.158 0.000 0.855 241 V CB 1.637 33.607 31.823 0.245 0.000 0.995 241 V HN 0.824 nan 8.190 nan 0.000 0.424 242 A N 3.505 126.417 122.820 0.153 0.000 2.444 242 A HA 0.367 4.712 4.320 0.042 0.000 0.273 242 A C 0.381 178.085 177.584 0.200 0.000 1.136 242 A CA 0.065 52.203 52.037 0.168 0.000 0.799 242 A CB -0.257 18.851 19.000 0.179 0.000 1.081 242 A HN 0.768 nan 8.150 nan 0.000 0.509 243 N N 3.024 121.838 118.700 0.191 0.000 2.801 243 N HA 0.071 4.836 4.740 0.042 0.000 0.235 243 N C -0.823 174.839 175.510 0.253 0.000 1.069 243 N CA -0.608 52.584 53.050 0.237 0.000 0.946 243 N CB -0.051 38.555 38.487 0.198 0.000 1.212 243 N HN 0.679 nan 8.380 nan 0.000 0.509 244 W N 3.496 124.861 121.300 0.107 0.000 2.443 244 W HA 0.241 4.925 4.660 0.041 0.000 0.335 244 W C 1.406 178.000 176.519 0.125 0.000 1.382 244 W CA 1.880 59.271 57.345 0.077 0.000 1.305 244 W CB 0.215 29.709 29.460 0.056 0.000 1.283 244 W HN 0.719 nan 8.180 nan 0.000 0.567 245 G N 2.460 111.119 108.800 -0.236 0.000 2.194 245 G HA2 -0.365 3.620 3.960 0.042 0.000 0.236 245 G HA3 -0.365 3.620 3.960 0.042 0.000 0.236 245 G C 0.977 175.613 174.900 -0.440 0.000 0.987 245 G CA 0.532 45.488 45.100 -0.239 0.000 0.635 245 G HN 1.107 nan 8.290 nan 0.000 0.520 246 S N -0.786 114.621 115.700 -0.489 0.000 2.524 246 S HA 0.475 4.970 4.470 0.042 0.000 0.215 246 S C 1.508 176.029 174.600 -0.132 0.000 0.986 246 S CA 1.248 59.148 58.200 -0.499 0.000 0.911 246 S CB 0.139 63.090 63.200 -0.414 0.000 0.805 246 S HN 1.503 nan 8.310 nan 0.000 0.501 247 S N 0.292 115.861 115.700 -0.218 0.000 3.261 247 S HA -0.155 4.340 4.470 0.042 0.000 0.287 247 S C -0.336 173.942 174.600 -0.535 0.000 1.281 247 S CA 1.353 59.332 58.200 -0.368 0.000 1.053 247 S CB -1.822 61.143 63.200 -0.392 0.000 1.251 247 S HN 0.928 nan 8.310 nan 0.000 0.659 248 H N -1.107 117.813 119.070 -0.251 0.000 2.865 248 H HA 0.749 5.330 4.556 0.041 0.000 0.372 248 H C -0.218 175.045 175.328 -0.107 0.000 1.173 248 H CA -0.617 55.310 56.048 -0.202 0.000 1.147 248 H CB 0.851 30.520 29.762 -0.154 0.000 1.805 248 H HN 0.194 nan 8.280 nan 0.000 0.553 249 I N 2.215 122.810 120.570 0.041 0.000 2.389 249 I HA 0.188 4.383 4.170 0.042 0.000 0.288 249 I C -0.448 175.700 176.117 0.053 0.000 0.999 249 I CA -0.785 60.548 61.300 0.055 0.000 1.129 249 I CB 1.237 39.255 38.000 0.031 0.000 1.288 249 I HN 0.410 nan 8.210 nan 0.000 0.444 250 E N 5.921 126.169 120.200 0.079 0.000 2.313 250 E HA 0.386 4.761 4.350 0.042 0.000 0.272 250 E C -0.756 175.855 176.600 0.017 0.000 1.038 250 E CA -0.546 55.859 56.400 0.008 0.000 0.863 250 E CB 2.351 32.071 29.700 0.034 0.000 1.060 250 E HN 0.178 nan 8.360 nan 0.000 0.402 251 V N 3.771 123.631 119.914 -0.089 0.000 2.378 251 V HA 0.331 4.476 4.120 0.042 0.000 0.288 251 V C -0.631 175.426 176.094 -0.062 0.000 1.016 251 V CA -0.613 61.703 62.300 0.026 0.000 0.840 251 V CB 0.224 32.117 31.823 0.116 0.000 0.994 251 V HN 0.454 nan 8.190 nan 0.000 0.431 252 F N 2.172 122.216 119.950 0.157 0.000 2.458 252 F HA 0.754 5.314 4.527 0.054 0.000 0.330 252 F C 1.100 177.029 175.800 0.215 0.000 1.082 252 F CA -0.271 57.823 58.000 0.157 0.000 0.995 252 F CB 1.647 40.782 39.000 0.223 0.000 1.170 252 F HN 0.573 nan 8.300 nan 0.000 0.478 253 G N 1.706 110.698 108.800 0.319 0.000 2.580 253 G HA2 0.318 4.303 3.960 0.042 0.000 0.278 253 G HA3 0.318 4.303 3.960 0.042 0.000 0.278 253 G C -2.055 173.059 174.900 0.357 0.000 1.212 253 G CA -1.279 43.987 45.100 0.276 0.000 0.939 253 G HN 0.435 nan 8.290 nan 0.000 0.513 254 P HA -0.068 nan 4.420 nan 0.000 0.218 254 P C 0.843 178.379 177.300 0.393 0.000 1.146 254 P CA 1.119 64.447 63.100 0.380 0.000 0.813 254 P CB 0.282 32.132 31.700 0.251 0.000 0.778 255 D N -1.711 118.801 120.400 0.187 0.000 2.339 255 D HA 0.153 4.818 4.640 0.042 0.000 0.217 255 D C 1.462 177.512 176.300 -0.415 0.000 1.050 255 D CA 0.832 54.849 54.000 0.028 0.000 0.856 255 D CB 0.128 40.932 40.800 0.006 0.000 0.922 255 D HN 0.085 nan 8.370 nan 0.000 0.518 256 G N 0.710 109.085 108.800 -0.708 0.000 2.539 256 G HA2 -0.040 3.945 3.960 0.042 0.000 0.256 256 G HA3 -0.040 3.945 3.960 0.042 0.000 0.256 256 G C 0.726 175.282 174.900 -0.573 0.000 1.233 256 G CA 0.023 44.175 45.100 -1.580 0.000 0.936 256 G HN 0.902 nan 8.290 nan 0.000 0.571 257 G N -2.154 106.332 108.800 -0.524 0.000 2.742 257 G HA2 0.118 4.103 3.960 0.042 0.000 0.255 257 G HA3 0.118 4.103 3.960 0.042 0.000 0.255 257 G C 0.057 175.043 174.900 0.142 0.000 1.322 257 G CA 1.122 46.144 45.100 -0.131 0.000 0.967 257 G HN 1.600 nan 8.290 nan 0.000 0.556 258 Q N 1.381 121.241 119.800 0.099 0.000 2.257 258 Q HA 0.580 4.945 4.340 0.042 0.000 0.262 258 Q C -2.491 173.381 176.000 -0.214 0.000 0.997 258 Q CA -1.643 54.193 55.803 0.054 0.000 0.873 258 Q CB 1.457 30.188 28.738 -0.012 0.000 1.312 258 Q HN 0.337 nan 8.270 nan 0.000 0.450 259 P HA -0.015 nan 4.420 nan 0.000 0.268 259 P C 0.188 177.288 177.300 -0.334 0.000 1.205 259 P CA 0.269 62.881 63.100 -0.815 0.000 0.771 259 P CB 0.483 31.770 31.700 -0.689 0.000 0.858 260 K N 2.520 122.785 120.400 -0.225 0.000 2.361 260 K HA 0.282 4.627 4.320 0.042 0.000 0.194 260 K C 0.498 177.075 176.600 -0.039 0.000 1.032 260 K CA 0.307 56.545 56.287 -0.081 0.000 1.048 260 K CB 0.491 32.987 32.500 -0.007 0.000 0.842 260 K HN 0.373 nan 8.250 nan 0.000 0.526 261 M N 0.703 120.272 119.600 -0.052 0.000 2.643 261 M HA 0.359 4.864 4.480 0.042 0.000 0.276 261 M C -1.954 174.339 176.300 -0.011 0.000 1.200 261 M CA -0.648 54.661 55.300 0.015 0.000 0.863 261 M CB 2.224 34.902 32.600 0.130 0.000 1.711 261 M HN -0.025 nan 8.290 nan 0.000 0.492 262 R N 2.571 123.085 120.500 0.022 0.000 2.744 262 R HA 0.736 5.101 4.340 0.042 0.000 0.279 262 R C -1.463 174.894 176.300 0.095 0.000 0.977 262 R CA -0.836 55.285 56.100 0.034 0.000 0.906 262 R CB 2.318 32.613 30.300 -0.009 0.000 1.197 262 R HN 0.628 nan 8.270 nan 0.000 0.463 263 I N 2.233 122.846 120.570 0.072 0.000 2.382 263 I HA 0.329 4.524 4.170 0.042 0.000 0.285 263 I C 0.085 176.116 176.117 -0.143 0.000 1.007 263 I CA -0.754 60.538 61.300 -0.013 0.000 1.142 263 I CB 1.617 39.562 38.000 -0.091 0.000 1.289 263 I HN 0.382 nan 8.210 nan 0.000 0.453 264 R N 5.894 126.253 120.500 -0.236 0.000 2.298 264 R HA 0.446 4.811 4.340 0.042 0.000 0.310 264 R C -1.149 174.710 176.300 -0.735 0.000 1.068 264 R CA -0.083 55.638 56.100 -0.631 0.000 0.957 264 R CB 0.641 30.654 30.300 -0.479 0.000 1.003 264 R HN 0.664 nan 8.270 nan 0.000 0.454 265 C N 6.183 124.843 119.300 -1.066 0.000 2.366 265 C HA 0.456 4.941 4.460 0.042 0.000 0.345 265 C C -1.469 172.578 174.990 -1.571 0.000 1.209 265 C CA -1.393 56.588 59.018 -1.729 0.000 2.050 265 C CB 1.783 28.285 27.740 -2.063 0.000 2.359 265 C HN 0.752 nan 8.230 nan 0.000 0.527 266 P HA 0.165 nan 4.420 nan 0.000 0.249 266 P C -0.844 175.996 177.300 -0.767 0.000 1.593 266 P CA 0.450 62.946 63.100 -1.006 0.000 0.896 266 P CB -0.458 30.759 31.700 -0.805 0.000 1.581 267 F N -3.621 115.965 119.950 -0.607 0.000 2.703 267 F HA 0.454 5.006 4.527 0.040 0.000 0.308 267 F C 0.993 176.550 175.800 -0.406 0.000 1.126 267 F CA -1.359 56.380 58.000 -0.435 0.000 0.959 267 F CB 0.710 39.462 39.000 -0.412 0.000 1.297 267 F HN -0.284 nan 8.300 nan 0.000 0.441 268 E N 0.490 120.621 120.200 -0.115 0.000 2.299 268 E HA 0.093 4.468 4.350 0.042 0.000 0.193 268 E C -0.112 176.300 176.600 -0.312 0.000 0.998 268 E CA 0.654 56.916 56.400 -0.231 0.000 0.851 268 E CB 0.262 29.826 29.700 -0.227 0.000 0.795 268 E HN 0.617 nan 8.360 nan 0.000 0.492 269 K N 2.201 122.424 120.400 -0.295 0.000 2.800 269 K HA 0.268 4.613 4.320 0.042 0.000 0.185 269 K C -2.588 173.826 176.600 -0.311 0.000 1.082 269 K CA -1.844 54.066 56.287 -0.628 0.000 0.978 269 K CB 1.562 33.424 32.500 -1.063 0.000 1.364 269 K HN 0.093 nan 8.250 nan 0.000 0.592 270 P HA -0.028 nan 4.420 nan 0.000 0.271 270 P C 0.117 177.482 177.300 0.109 0.000 1.216 270 P CA 0.267 63.443 63.100 0.126 0.000 0.771 270 P CB 2.042 33.873 31.700 0.217 0.000 0.864 271 S N 2.773 118.506 115.700 0.056 0.000 2.811 271 S HA 0.129 4.624 4.470 0.042 0.000 0.237 271 S C 0.608 175.288 174.600 0.135 0.000 1.038 271 S CA 0.286 58.530 58.200 0.074 0.000 0.881 271 S CB 0.051 63.091 63.200 -0.266 0.000 0.815 271 S HN 0.505 nan 8.310 nan 0.000 0.582 272 N N -0.254 118.536 118.700 0.150 0.000 2.647 272 N HA 0.631 5.396 4.740 0.042 0.000 0.266 272 N C -1.705 173.944 175.510 0.232 0.000 1.373 272 N CA -0.432 52.728 53.050 0.184 0.000 0.807 272 N CB 1.966 40.559 38.487 0.176 0.000 1.513 272 N HN 0.458 nan 8.380 nan 0.000 0.505 273 L N -1.234 120.141 121.223 0.253 0.000 2.600 273 L HA 0.763 5.128 4.340 0.042 0.000 0.257 273 L C -1.254 175.850 176.870 0.390 0.000 1.048 273 L CA -0.719 54.294 54.840 0.289 0.000 0.869 273 L CB 2.223 44.395 42.059 0.190 0.000 1.482 273 L HN 0.630 nan 8.230 nan 0.000 0.408 274 H N -0.607 118.622 119.070 0.264 0.000 3.112 274 H HA 0.639 5.220 4.556 0.041 0.000 0.347 274 H C -1.867 173.687 175.328 0.377 0.000 1.188 274 H CA -0.443 55.829 56.048 0.374 0.000 1.240 274 H CB 1.412 31.454 29.762 0.467 0.000 1.920 274 H HN 0.571 nan 8.280 nan 0.000 0.535 275 F N 2.473 122.478 119.950 0.092 0.000 2.375 275 F HA 0.273 4.824 4.527 0.041 0.000 0.333 275 F C 0.755 176.647 175.800 0.153 0.000 1.104 275 F CA -0.271 57.802 58.000 0.122 0.000 1.149 275 F CB 0.891 39.900 39.000 0.014 0.000 1.190 275 F HN 0.320 nan 8.300 nan 0.000 0.533 276 K N 4.661 125.206 120.400 0.241 0.000 2.297 276 K HA 0.300 4.645 4.320 0.042 0.000 0.286 276 K C -2.592 173.903 176.600 -0.176 0.000 1.053 276 K CA -1.712 54.357 56.287 -0.364 0.000 0.940 276 K CB 0.720 33.078 32.500 -0.235 0.000 1.019 276 K HN 0.185 nan 8.250 nan 0.000 0.475 277 P HA -0.134 nan 4.420 nan 0.000 0.261 277 P C -0.986 176.279 177.300 -0.059 0.000 1.165 277 P CA 0.831 63.877 63.100 -0.089 0.000 0.759 277 P CB 0.322 31.974 31.700 -0.080 0.000 0.772 278 Q N -1.264 118.524 119.800 -0.020 0.000 2.494 278 Q HA -0.210 4.155 4.340 0.042 0.000 0.266 278 Q C 0.237 176.240 176.000 0.005 0.000 1.053 278 Q CA 1.386 57.182 55.803 -0.012 0.000 1.029 278 Q CB -2.256 26.472 28.738 -0.018 0.000 1.423 278 Q HN 0.741 nan 8.270 nan 0.000 0.516 279 T N -4.704 109.872 114.554 0.037 0.000 2.778 279 T HA 0.560 4.935 4.350 0.042 0.000 0.293 279 T C 0.120 174.916 174.700 0.161 0.000 1.144 279 T CA -1.024 61.116 62.100 0.067 0.000 1.010 279 T CB 1.719 70.615 68.868 0.047 0.000 1.325 279 T HN 0.083 nan 8.240 nan 0.000 0.515 280 K N 0.349 120.839 120.400 0.150 0.000 2.397 280 K HA 0.226 4.571 4.320 0.042 0.000 0.202 280 K C -0.110 176.571 176.600 0.134 0.000 1.022 280 K CA -0.190 56.243 56.287 0.242 0.000 1.141 280 K CB 0.427 33.010 32.500 0.139 0.000 0.857 280 K HN 0.550 nan 8.250 nan 0.000 0.514 281 T N 2.121 116.708 114.554 0.056 0.000 2.794 281 T HA 0.307 4.682 4.350 0.042 0.000 0.296 281 T C 0.164 174.723 174.700 -0.234 0.000 0.949 281 T CA -0.023 61.995 62.100 -0.136 0.000 1.101 281 T CB 0.850 69.683 68.868 -0.057 0.000 0.905 281 T HN 0.051 nan 8.240 nan 0.000 0.516 282 I N 3.546 123.734 120.570 -0.636 0.000 2.378 282 I HA 0.396 4.591 4.170 0.042 0.000 0.291 282 I C -0.679 175.198 176.117 -0.401 0.000 0.992 282 I CA -0.818 60.077 61.300 -0.675 0.000 1.154 282 I CB 1.257 38.536 38.000 -1.202 0.000 1.315 282 I HN 0.481 nan 8.210 nan 0.000 0.448 283 F N 5.672 125.599 119.950 -0.038 0.000 2.408 283 F HA 0.493 5.044 4.527 0.040 0.000 0.344 283 F C 0.109 176.059 175.800 0.250 0.000 1.112 283 F CA -0.576 57.502 58.000 0.130 0.000 1.096 283 F CB 1.556 40.615 39.000 0.099 0.000 1.129 283 F HN -0.002 nan 8.300 nan 0.000 0.486 284 V N 1.938 122.127 119.914 0.458 0.000 2.604 284 V HA 0.530 4.675 4.120 0.042 0.000 0.305 284 V C -0.217 176.110 176.094 0.388 0.000 1.043 284 V CA -0.948 61.616 62.300 0.440 0.000 0.888 284 V CB 2.051 34.205 31.823 0.551 0.000 0.995 284 V HN 0.820 nan 8.190 nan 0.000 0.429 285 T N 1.268 115.990 114.554 0.279 0.000 2.902 285 T HA 0.872 5.247 4.350 0.042 0.000 0.283 285 T C -0.662 174.063 174.700 0.042 0.000 1.009 285 T CA -0.672 61.547 62.100 0.199 0.000 1.051 285 T CB 1.907 70.901 68.868 0.210 0.000 0.999 285 T HN 0.882 nan 8.240 nan 0.000 0.474 286 E N 0.025 120.205 120.200 -0.034 0.000 2.390 286 E HA 0.371 4.746 4.350 0.042 0.000 0.277 286 E C -0.855 175.790 176.600 0.074 0.000 0.939 286 E CA -1.069 55.207 56.400 -0.206 0.000 0.769 286 E CB 0.829 30.049 29.700 -0.799 0.000 1.251 286 E HN 0.769 nan 8.360 nan 0.000 0.450 287 H N 0.154 119.230 119.070 0.010 0.000 2.520 287 H HA 0.182 4.763 4.556 0.042 0.000 0.284 287 H C 0.734 176.062 175.328 0.001 0.000 1.037 287 H CA 0.026 56.123 56.048 0.081 0.000 1.168 287 H CB 0.777 30.731 29.762 0.321 0.000 1.497 287 H HN 0.701 nan 8.280 nan 0.000 0.547 288 E N 1.186 121.407 120.200 0.036 0.000 2.060 288 E HA -0.064 4.311 4.350 0.042 0.000 0.189 288 E C 1.069 177.702 176.600 0.055 0.000 0.974 288 E CA 0.577 56.983 56.400 0.011 0.000 0.808 288 E CB 0.397 30.090 29.700 -0.011 0.000 0.768 288 E HN 0.420 nan 8.360 nan 0.000 0.453 289 N N 0.707 119.450 118.700 0.072 0.000 2.184 289 N HA 0.028 4.793 4.740 0.042 0.000 0.206 289 N C -0.586 174.968 175.510 0.072 0.000 1.151 289 N CA 0.022 53.124 53.050 0.086 0.000 0.878 289 N CB 0.645 39.220 38.487 0.146 0.000 1.014 289 N HN 0.087 nan 8.380 nan 0.000 0.512 290 N N 1.041 119.797 118.700 0.094 0.000 2.696 290 N HA -0.173 4.592 4.740 0.042 0.000 0.256 290 N C -0.652 174.897 175.510 0.065 0.000 1.031 290 N CA 0.837 53.946 53.050 0.097 0.000 0.730 290 N CB -0.932 37.585 38.487 0.050 0.000 0.894 290 N HN 0.407 nan 8.380 nan 0.000 0.544 291 A N -1.070 121.793 122.820 0.072 0.000 2.524 291 A HA 0.852 5.197 4.320 0.042 0.000 0.286 291 A C -0.441 177.183 177.584 0.066 0.000 1.203 291 A CA -0.527 51.513 52.037 0.005 0.000 0.736 291 A CB 1.870 20.796 19.000 -0.123 0.000 1.322 291 A HN 0.038 nan 8.150 nan 0.000 0.424 292 V N -0.308 119.609 119.914 0.004 0.000 2.604 292 V HA 0.608 4.753 4.120 0.042 0.000 0.305 292 V C -1.141 175.012 176.094 0.099 0.000 1.043 292 V CA -0.265 62.151 62.300 0.192 0.000 0.888 292 V CB 1.211 33.207 31.823 0.288 0.000 0.995 292 V HN 0.882 nan 8.190 nan 0.000 0.429 293 W N 2.708 124.121 121.300 0.188 0.000 2.967 293 W HA 0.813 5.498 4.660 0.042 0.000 0.342 293 W C -0.290 176.290 176.519 0.101 0.000 1.162 293 W CA -0.944 56.531 57.345 0.217 0.000 1.085 293 W CB 1.462 31.182 29.460 0.434 0.000 1.460 293 W HN 0.531 nan 8.180 nan 0.000 0.584 294 K N 0.676 121.218 120.400 0.237 0.000 2.502 294 K HA 0.832 5.177 4.320 0.042 0.000 0.257 294 K C -1.490 175.044 176.600 -0.111 0.000 0.938 294 K CA -0.731 55.406 56.287 -0.251 0.000 0.819 294 K CB 2.610 34.567 32.500 -0.905 0.000 1.333 294 K HN 0.502 nan 8.250 nan 0.000 0.434 295 F N -1.339 118.350 119.950 -0.436 0.000 2.686 295 F HA 0.516 5.067 4.527 0.040 0.000 0.311 295 F C -1.352 174.284 175.800 -0.274 0.000 1.128 295 F CA -1.070 56.645 58.000 -0.475 0.000 0.946 295 F CB 1.510 39.903 39.000 -1.012 0.000 1.336 295 F HN 0.337 nan 8.300 nan 0.000 0.457 296 E N 2.444 122.580 120.200 -0.107 0.000 2.200 296 E HA 0.061 4.436 4.350 0.042 0.000 0.283 296 E C -1.071 175.601 176.600 0.119 0.000 1.015 296 E CA -0.254 56.099 56.400 -0.079 0.000 0.819 296 E CB 1.567 31.267 29.700 0.000 0.000 1.081 296 E HN 0.823 nan 8.360 nan 0.000 0.397 297 W N 2.926 124.114 121.300 -0.188 0.000 2.225 297 W HA 0.054 4.738 4.660 0.039 0.000 0.377 297 W C 0.768 177.336 176.519 0.082 0.000 1.418 297 W CA -0.463 56.891 57.345 0.014 0.000 1.562 297 W CB 0.880 30.359 29.460 0.033 0.000 1.297 297 W HN 0.496 nan 8.180 nan 0.000 0.686 298 Q N 0.371 119.589 119.800 -0.969 0.000 2.378 298 Q HA -0.059 4.306 4.340 0.042 0.000 0.205 298 Q C 0.119 175.841 176.000 -0.464 0.000 0.954 298 Q CA 1.012 56.348 55.803 -0.779 0.000 0.901 298 Q CB 0.269 28.375 28.738 -1.054 0.000 0.981 298 Q HN 0.307 nan 8.270 nan 0.000 0.483 299 R N -1.525 118.760 120.500 -0.359 0.000 2.747 299 R HA 0.333 4.698 4.340 0.042 0.000 0.272 299 R C -1.265 175.141 176.300 0.175 0.000 1.032 299 R CA -0.992 55.078 56.100 -0.050 0.000 0.896 299 R CB 0.412 30.681 30.300 -0.052 0.000 1.253 299 R HN -0.225 nan 8.270 nan 0.000 0.461 300 N N -0.549 118.201 118.700 0.083 0.000 2.371 300 N HA 0.244 5.009 4.740 0.042 0.000 0.243 300 N C -0.016 175.359 175.510 -0.226 0.000 1.287 300 N CA 0.846 53.913 53.050 0.029 0.000 0.911 300 N CB 0.560 39.039 38.487 -0.013 0.000 1.142 300 N HN 0.687 nan 8.380 nan 0.000 0.451 301 G N -0.328 108.086 108.800 -0.643 0.000 2.562 301 G HA2 0.297 4.282 3.960 0.042 0.000 0.275 301 G HA3 0.297 4.282 3.960 0.042 0.000 0.275 301 G C -0.216 174.405 174.900 -0.464 0.000 1.196 301 G CA -0.270 44.016 45.100 -1.357 0.000 0.908 301 G HN 0.450 nan 8.290 nan 0.000 0.524 302 K N 0.379 120.605 120.400 -0.290 0.000 2.350 302 K HA 0.180 4.525 4.320 0.042 0.000 0.279 302 K C 0.529 177.154 176.600 0.041 0.000 1.027 302 K CA -0.072 56.205 56.287 -0.016 0.000 0.969 302 K CB 0.438 33.011 32.500 0.122 0.000 0.954 302 K HN 0.345 nan 8.250 nan 0.000 0.474 303 K N 3.435 123.897 120.400 0.103 0.000 2.489 303 K HA -0.021 4.324 4.320 0.042 0.000 0.278 303 K C 0.179 176.945 176.600 0.276 0.000 1.000 303 K CA 0.000 56.364 56.287 0.128 0.000 1.012 303 K CB 0.453 32.987 32.500 0.055 0.000 0.903 303 K HN 0.544 nan 8.250 nan 0.000 0.485 304 Q N 1.448 121.400 119.800 0.254 0.000 2.317 304 Q HA -0.026 4.339 4.340 0.042 0.000 0.229 304 Q C 0.876 177.117 176.000 0.401 0.000 0.984 304 Q CA -0.004 56.022 55.803 0.372 0.000 0.911 304 Q CB 0.323 29.285 28.738 0.372 0.000 1.217 304 Q HN 0.607 nan 8.270 nan 0.000 0.501 305 Y N 1.567 122.077 120.300 0.350 0.000 2.151 305 Y HA -0.286 4.291 4.550 0.044 0.000 0.284 305 Y C 2.247 178.171 175.900 0.038 0.000 1.166 305 Y CA 2.127 60.355 58.100 0.214 0.000 1.163 305 Y CB -0.447 38.091 38.460 0.129 0.000 0.974 305 Y HN 0.758 nan 8.280 nan 0.000 0.511 306 C N -0.190 119.098 119.300 -0.021 0.000 2.449 306 C HA -0.023 4.462 4.460 0.042 0.000 0.283 306 C C 1.917 176.846 174.990 -0.101 0.000 1.453 306 C CA 0.821 59.755 59.018 -0.140 0.000 1.779 306 C CB -1.429 26.354 27.740 0.073 0.000 1.779 306 C HN 0.621 nan 8.230 nan 0.000 0.546 307 E N 1.368 121.540 120.200 -0.047 0.000 2.474 307 E HA 0.039 4.414 4.350 0.042 0.000 0.194 307 E C 1.008 177.534 176.600 -0.123 0.000 1.041 307 E CA 0.546 56.918 56.400 -0.046 0.000 0.874 307 E CB 0.286 29.991 29.700 0.008 0.000 0.914 307 E HN 0.861 nan 8.360 nan 0.000 0.498 308 T N -1.051 113.374 114.554 -0.215 0.000 2.849 308 T HA 0.433 4.808 4.350 0.042 0.000 0.284 308 T C 0.161 174.723 174.700 -0.230 0.000 1.004 308 T CA -0.638 61.302 62.100 -0.267 0.000 1.021 308 T CB 1.123 69.760 68.868 -0.385 0.000 1.013 308 T HN -0.080 nan 8.240 nan 0.000 0.527 309 L N 1.757 122.872 121.223 -0.181 0.000 2.307 309 L HA 0.447 4.812 4.340 0.042 0.000 0.284 309 L C 1.619 178.389 176.870 -0.167 0.000 1.023 309 L CA -0.894 53.867 54.840 -0.130 0.000 0.810 309 L CB 1.774 43.801 42.059 -0.052 0.000 1.231 309 L HN 0.873 nan 8.230 nan 0.000 0.423 310 K N 2.596 122.862 120.400 -0.222 0.000 2.103 310 K HA -0.014 4.331 4.320 0.042 0.000 0.204 310 K C 0.609 176.900 176.600 -0.517 0.000 1.052 310 K CA 1.450 57.489 56.287 -0.412 0.000 0.945 310 K CB 0.186 32.337 32.500 -0.582 0.000 0.722 310 K HN 0.434 nan 8.250 nan 0.000 0.443 311 F N 0.935 120.860 119.950 -0.042 0.000 2.925 311 F HA 0.332 4.885 4.527 0.044 0.000 0.302 311 F C 0.783 176.564 175.800 -0.032 0.000 1.189 311 F CA -0.667 57.313 58.000 -0.033 0.000 1.346 311 F CB 0.558 39.541 39.000 -0.027 0.000 0.954 311 F HN -0.038 nan 8.300 nan 0.000 0.506 312 G N -0.006 108.833 108.800 0.064 0.000 2.562 312 G HA2 0.360 4.345 3.960 0.042 0.000 0.275 312 G HA3 0.360 4.345 3.960 0.042 0.000 0.275 312 G C 0.924 175.838 174.900 0.024 0.000 1.196 312 G CA -0.356 44.774 45.100 0.049 0.000 0.908 312 G HN 0.027 nan 8.290 nan 0.000 0.524 313 I N -0.785 119.795 120.570 0.017 0.000 2.726 313 I HA 0.241 4.436 4.170 0.042 0.000 0.243 313 I C 0.937 176.935 176.117 -0.198 0.000 1.082 313 I CA 0.377 61.612 61.300 -0.107 0.000 1.447 313 I CB -0.935 36.978 38.000 -0.146 0.000 1.250 313 I HN 0.232 nan 8.210 nan 0.000 0.453 314 F N 0.000 119.943 119.950 -0.011 0.000 2.286 314 F HA 0.000 4.551 4.527 0.040 0.000 0.279 314 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 314 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574