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 1szw_1_A DATA FIRST_RESID 2 DATA SEQUENCE IEFDNLTYLH GKPQGTGLLK ANPEDFVVVE DLGFEPDGEG EHILVRILKN DATA SEQUENCE GCNTRFVADA LAKFLKIHAR EVSFAGQKDK HAVTEQWLCA RVPGKEXPDL DATA SEQUENCE SAFQLEGCQV LEYARHKRKL RLGALKGNAF TLVLREVSNR DDVEQRLIDI DATA SEQUENCE CVKGVPNYFG AQRFGIGGSN LQGAQRWAQX XXXXXXRNKR SFWLSAARSA DATA SEQUENCE LFNQIVAERL KKADVNQVVD GDALQLAGRG SWFVATTEEL AELQRRVNDK DATA SEQUENCE ELXITAALPG SGEWGTQREA LAFEQAAVAA ETELQALLVR EKVEAARRAX DATA SEQUENCE LLYPQQLSWN WWDDVTVEIR FWLPAGSFAT SVVRELINTT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.031 176.117 -0.143 0.000 1.063 2 I CA 0.000 61.231 61.300 -0.116 0.000 1.566 2 I CB 0.000 37.924 38.000 -0.127 0.000 1.214 3 E N 3.813 123.938 120.200 -0.125 0.000 2.390 3 E HA 0.116 4.467 4.350 0.002 0.000 0.261 3 E C 0.413 176.927 176.600 -0.143 0.000 1.076 3 E CA -0.229 56.102 56.400 -0.115 0.000 0.905 3 E CB 1.348 31.004 29.700 -0.072 0.000 0.984 3 E HN 0.494 nan 8.360 nan 0.000 0.427 4 F N 2.619 122.411 119.950 -0.264 0.000 2.063 4 F HA -0.282 4.247 4.527 0.003 0.000 0.298 4 F C 1.585 177.249 175.800 -0.228 0.000 1.109 4 F CA 2.056 59.886 58.000 -0.284 0.000 1.212 4 F CB 0.096 38.948 39.000 -0.246 0.000 0.973 4 F HN 0.484 nan 8.300 nan 0.000 0.480 5 D N -0.267 120.123 120.400 -0.017 0.000 2.310 5 D HA -0.128 4.514 4.640 0.002 0.000 0.212 5 D C 1.448 177.688 176.300 -0.101 0.000 0.965 5 D CA 0.833 54.808 54.000 -0.040 0.000 0.879 5 D CB -0.411 40.423 40.800 0.058 0.000 0.921 5 D HN 0.352 nan 8.370 nan 0.000 0.510 6 N N -0.161 118.452 118.700 -0.144 0.000 2.280 6 N HA 0.072 4.813 4.740 0.002 0.000 0.192 6 N C 0.266 175.661 175.510 -0.192 0.000 1.109 6 N CA -0.077 52.905 53.050 -0.112 0.000 0.855 6 N CB 0.346 38.783 38.487 -0.084 0.000 0.974 6 N HN 0.209 nan 8.380 nan 0.000 0.482 7 L N 1.751 122.738 121.223 -0.392 0.000 2.615 7 L HA -0.043 4.299 4.340 0.002 0.000 0.284 7 L C 0.471 177.149 176.870 -0.320 0.000 1.237 7 L CA 0.326 54.863 54.840 -0.505 0.000 0.905 7 L CB -0.339 41.062 42.059 -1.097 0.000 1.149 7 L HN -0.003 nan 8.230 nan 0.000 0.499 8 T N 2.694 117.183 114.554 -0.107 0.000 2.905 8 T HA 0.014 4.365 4.350 0.002 0.000 0.299 8 T C -0.276 174.433 174.700 0.015 0.000 1.024 8 T CA 0.187 62.296 62.100 0.015 0.000 1.151 8 T CB -0.157 68.735 68.868 0.041 0.000 0.987 8 T HN 0.147 nan 8.240 nan 0.000 0.535 9 Y N 2.077 122.383 120.300 0.011 0.000 2.308 9 Y HA 0.280 4.832 4.550 0.002 0.000 0.329 9 Y C 0.949 176.809 175.900 -0.066 0.000 1.111 9 Y CA -0.887 57.213 58.100 -0.000 0.000 1.179 9 Y CB 1.038 39.499 38.460 0.003 0.000 1.201 9 Y HN 0.468 nan 8.280 nan 0.000 0.483 10 L N 2.409 123.627 121.223 -0.009 0.000 2.109 10 L HA -0.127 4.214 4.340 0.002 0.000 0.207 10 L C 1.425 178.116 176.870 -0.298 0.000 1.086 10 L CA 2.006 56.709 54.840 -0.229 0.000 0.760 10 L CB -0.346 41.459 42.059 -0.423 0.000 0.910 10 L HN 0.688 nan 8.230 nan 0.000 0.437 11 H N -0.495 118.624 119.070 0.082 0.000 2.594 11 H HA 0.462 5.019 4.556 0.002 0.000 0.279 11 H C 0.919 176.256 175.328 0.015 0.000 1.042 11 H CA 0.403 56.475 56.048 0.040 0.000 1.177 11 H CB -0.197 29.583 29.762 0.029 0.000 1.524 11 H HN 0.325 nan 8.280 nan 0.000 0.537 12 G N 1.794 110.652 108.800 0.095 0.000 2.785 12 G HA2 -0.270 3.691 3.960 0.002 0.000 0.685 12 G HA3 -0.270 3.691 3.960 0.002 0.000 0.685 12 G C -0.241 174.493 174.900 -0.276 0.000 1.480 12 G CA -0.377 44.710 45.100 -0.023 0.000 0.915 12 G HN 0.378 nan 8.290 nan 0.000 0.576 13 K N 1.407 121.426 120.400 -0.635 0.000 2.448 13 K HA 0.321 4.643 4.320 0.002 0.000 0.278 13 K C -1.793 174.521 176.600 -0.476 0.000 1.009 13 K CA -0.875 54.733 56.287 -1.132 0.000 0.995 13 K CB 0.228 32.242 32.500 -0.810 0.000 0.917 13 K HN 0.261 nan 8.250 nan 0.000 0.481 14 P HA -0.070 nan 4.420 nan 0.000 0.265 14 P C -0.867 176.366 177.300 -0.111 0.000 1.187 14 P CA 0.354 63.367 63.100 -0.144 0.000 0.766 14 P CB 0.411 32.072 31.700 -0.065 0.000 0.820 15 Q N 1.286 121.043 119.800 -0.071 0.000 2.399 15 Q HA 0.401 4.743 4.340 0.002 0.000 0.307 15 Q C 0.516 176.498 176.000 -0.030 0.000 0.933 15 Q CA -0.273 55.500 55.803 -0.050 0.000 0.995 15 Q CB 0.202 28.913 28.738 -0.044 0.000 1.191 15 Q HN 0.636 nan 8.270 nan 0.000 0.426 16 G N 0.044 108.831 108.800 -0.022 0.000 2.451 16 G HA2 0.329 4.291 3.960 0.002 0.000 0.292 16 G HA3 0.329 4.291 3.960 0.002 0.000 0.292 16 G C -0.826 174.079 174.900 0.009 0.000 1.427 16 G CA -0.517 44.582 45.100 -0.003 0.000 0.792 16 G HN 0.080 nan 8.290 nan 0.000 0.498 17 T N -2.530 112.035 114.554 0.019 0.000 2.927 17 T HA 0.964 5.316 4.350 0.002 0.000 0.286 17 T C 0.420 175.141 174.700 0.035 0.000 1.040 17 T CA 0.073 62.189 62.100 0.027 0.000 1.010 17 T CB 2.038 70.920 68.868 0.024 0.000 1.177 17 T HN 2.210 nan 8.240 nan 0.000 0.546 18 G N -0.477 108.344 108.800 0.035 0.000 2.489 18 G HA2 0.534 4.495 3.960 0.002 0.000 0.305 18 G HA3 0.534 4.495 3.960 0.002 0.000 0.305 18 G C -2.073 172.846 174.900 0.031 0.000 1.311 18 G CA -1.104 44.015 45.100 0.032 0.000 0.813 18 G HN 0.874 nan 8.290 nan 0.000 0.480 19 L N 0.484 121.722 121.223 0.024 0.000 2.313 19 L HA 0.645 4.986 4.340 0.002 0.000 0.283 19 L C -0.813 176.080 176.870 0.037 0.000 1.013 19 L CA -0.835 54.023 54.840 0.030 0.000 0.816 19 L CB 1.689 43.763 42.059 0.024 0.000 1.236 19 L HN 0.425 nan 8.230 nan 0.000 0.419 20 L N 3.996 125.258 121.223 0.065 0.000 2.317 20 L HA 0.384 4.726 4.340 0.002 0.000 0.281 20 L C 0.517 177.465 176.870 0.130 0.000 1.024 20 L CA -0.157 54.751 54.840 0.113 0.000 0.810 20 L CB 1.122 43.270 42.059 0.148 0.000 1.240 20 L HN 0.602 nan 8.230 nan 0.000 0.427 21 K N 3.081 123.599 120.400 0.196 0.000 3.071 21 K HA -0.255 4.067 4.320 0.002 0.000 0.265 21 K C 1.013 177.664 176.600 0.086 0.000 1.060 21 K CA 0.739 57.126 56.287 0.166 0.000 0.767 21 K CB -0.976 31.565 32.500 0.068 0.000 1.241 21 K HN 0.883 nan 8.250 nan 0.000 0.486 22 A N -0.116 122.747 122.820 0.071 0.000 2.019 22 A HA -0.081 4.241 4.320 0.002 0.000 0.219 22 A C 0.545 178.157 177.584 0.047 0.000 1.164 22 A CA 1.671 53.738 52.037 0.049 0.000 0.644 22 A CB -0.056 18.966 19.000 0.037 0.000 0.805 22 A HN 0.625 nan 8.150 nan 0.000 0.449 23 N N -3.068 115.664 118.700 0.053 0.000 2.416 23 N HA 0.402 5.143 4.740 0.002 0.000 0.276 23 N C -2.616 172.925 175.510 0.052 0.000 1.261 23 N CA -1.378 51.696 53.050 0.039 0.000 0.790 23 N CB 1.977 40.484 38.487 0.032 0.000 1.554 23 N HN -0.284 nan 8.380 nan 0.000 0.481 24 P HA -0.113 nan 4.420 nan 0.000 0.216 24 P C 0.182 177.527 177.300 0.075 0.000 1.150 24 P CA 1.260 64.379 63.100 0.032 0.000 0.837 24 P CB 0.269 31.953 31.700 -0.027 0.000 0.786 25 E N -0.615 119.618 120.200 0.056 0.000 2.333 25 E HA -0.152 4.199 4.350 0.002 0.000 0.198 25 E C 1.038 177.688 176.600 0.084 0.000 1.007 25 E CA 0.915 57.354 56.400 0.065 0.000 0.845 25 E CB -0.775 28.959 29.700 0.056 0.000 0.766 25 E HN 0.323 nan 8.360 nan 0.000 0.507 26 D N -0.776 119.681 120.400 0.095 0.000 2.349 26 D HA 0.007 4.648 4.640 0.002 0.000 0.224 26 D C -0.665 175.722 176.300 0.146 0.000 1.029 26 D CA 0.427 54.476 54.000 0.082 0.000 0.879 26 D CB 0.140 40.982 40.800 0.069 0.000 0.906 26 D HN 0.064 nan 8.370 nan 0.000 0.528 27 F N 0.904 120.861 119.950 0.012 0.000 3.090 27 F HA 0.228 4.757 4.527 0.002 0.000 0.381 27 F C -1.266 174.551 175.800 0.029 0.000 1.231 27 F CA -0.834 57.188 58.000 0.037 0.000 1.177 27 F CB 0.924 39.958 39.000 0.057 0.000 1.598 27 F HN -0.417 nan 8.300 nan 0.000 0.589 28 V N 5.439 125.413 119.914 0.099 0.000 2.417 28 V HA 0.616 4.737 4.120 0.002 0.000 0.291 28 V C -0.616 175.446 176.094 -0.053 0.000 1.024 28 V CA -0.817 61.509 62.300 0.044 0.000 0.861 28 V CB 1.692 33.511 31.823 -0.007 0.000 0.985 28 V HN 0.348 nan 8.190 nan 0.000 0.436 29 V N 5.420 125.289 119.914 -0.074 0.000 2.444 29 V HA 0.474 4.595 4.120 0.002 0.000 0.294 29 V C -0.275 175.675 176.094 -0.239 0.000 1.022 29 V CA -0.688 61.437 62.300 -0.292 0.000 0.850 29 V CB 1.877 33.549 31.823 -0.250 0.000 0.992 29 V HN 0.568 nan 8.190 nan 0.000 0.426 30 V N 4.373 124.123 119.914 -0.274 0.000 2.328 30 V HA 0.337 4.458 4.120 0.002 0.000 0.278 30 V C 0.349 176.354 176.094 -0.148 0.000 1.021 30 V CA -0.606 61.593 62.300 -0.168 0.000 0.838 30 V CB 1.184 32.946 31.823 -0.102 0.000 0.999 30 V HN 0.913 nan 8.190 nan 0.000 0.447 31 E N 2.995 123.145 120.200 -0.083 0.000 2.383 31 E HA 0.202 4.553 4.350 0.002 0.000 0.264 31 E C -0.739 175.962 176.600 0.168 0.000 1.050 31 E CA -0.208 56.204 56.400 0.019 0.000 0.896 31 E CB 0.974 30.747 29.700 0.122 0.000 0.982 31 E HN 0.561 nan 8.360 nan 0.000 0.424 32 D N 3.022 123.487 120.400 0.109 0.000 2.462 32 D HA 0.141 4.782 4.640 0.002 0.000 0.245 32 D C 0.607 176.887 176.300 -0.035 0.000 1.122 32 D CA -0.329 53.746 54.000 0.125 0.000 0.864 32 D CB 0.870 41.847 40.800 0.296 0.000 1.098 32 D HN 0.357 nan 8.370 nan 0.000 0.541 33 L N 2.745 123.796 121.223 -0.286 0.000 2.083 33 L HA 0.032 4.373 4.340 0.002 0.000 0.209 33 L C 1.910 178.432 176.870 -0.581 0.000 1.083 33 L CA 1.229 55.641 54.840 -0.713 0.000 0.752 33 L CB -0.249 40.881 42.059 -1.548 0.000 0.899 33 L HN 0.746 nan 8.230 nan 0.000 0.433 34 G N -0.456 108.140 108.800 -0.340 0.000 2.176 34 G HA2 -0.278 3.683 3.960 0.002 0.000 0.232 34 G HA3 -0.278 3.683 3.960 0.002 0.000 0.232 34 G C 0.099 174.990 174.900 -0.015 0.000 0.986 34 G CA 0.096 45.147 45.100 -0.082 0.000 0.643 34 G HN 0.355 nan 8.290 nan 0.000 0.522 35 F N -1.382 118.535 119.950 -0.055 0.000 2.686 35 F HA 0.861 5.389 4.527 0.002 0.000 0.311 35 F C -0.492 175.247 175.800 -0.103 0.000 1.128 35 F CA -2.075 55.890 58.000 -0.058 0.000 0.946 35 F CB 0.675 39.648 39.000 -0.044 0.000 1.336 35 F HN -0.060 nan 8.300 nan 0.000 0.457 36 E N 1.369 121.687 120.200 0.196 0.000 2.283 36 E HA 0.373 4.725 4.350 0.002 0.000 0.271 36 E C -2.582 174.162 176.600 0.240 0.000 1.031 36 E CA -1.737 54.732 56.400 0.116 0.000 0.868 36 E CB 1.015 30.776 29.700 0.102 0.000 1.094 36 E HN 0.358 nan 8.360 nan 0.000 0.401 37 P HA -0.055 nan 4.420 nan 0.000 0.263 37 P C 0.221 177.690 177.300 0.282 0.000 1.175 37 P CA 0.196 63.415 63.100 0.199 0.000 0.761 37 P CB 0.478 32.253 31.700 0.126 0.000 0.794 38 D N 2.679 123.328 120.400 0.416 0.000 2.190 38 D HA -0.133 4.509 4.640 0.002 0.000 0.200 38 D C 1.664 178.020 176.300 0.094 0.000 0.992 38 D CA 1.957 56.035 54.000 0.130 0.000 0.854 38 D CB -0.416 40.347 40.800 -0.061 0.000 0.936 38 D HN 0.685 nan 8.370 nan 0.000 0.462 39 G N 0.991 109.866 108.800 0.125 0.000 2.159 39 G HA2 -0.281 3.680 3.960 0.002 0.000 0.256 39 G HA3 -0.281 3.680 3.960 0.002 0.000 0.256 39 G C 0.049 174.988 174.900 0.066 0.000 0.977 39 G CA 0.732 45.885 45.100 0.089 0.000 0.652 39 G HN 0.559 nan 8.290 nan 0.000 0.531 40 E N -1.890 118.344 120.200 0.057 0.000 2.437 40 E HA 0.684 5.035 4.350 0.002 0.000 0.280 40 E C 0.179 176.796 176.600 0.028 0.000 1.044 40 E CA -0.571 55.850 56.400 0.035 0.000 0.826 40 E CB 1.590 31.295 29.700 0.009 0.000 1.358 40 E HN 1.854 nan 8.360 nan 0.000 0.459 41 G N 0.748 109.565 108.800 0.028 0.000 2.462 41 G HA2 -0.149 3.812 3.960 0.002 0.000 0.685 41 G HA3 -0.149 3.812 3.960 0.002 0.000 0.685 41 G C 0.010 174.945 174.900 0.059 0.000 1.295 41 G CA -0.121 45.000 45.100 0.034 0.000 0.941 41 G HN 0.785 nan 8.290 nan 0.000 0.554 42 E N -0.967 119.265 120.200 0.055 0.000 2.489 42 E HA 0.179 4.531 4.350 0.002 0.000 0.193 42 E C 0.492 176.960 176.600 -0.220 0.000 1.057 42 E CA 0.530 56.881 56.400 -0.083 0.000 0.866 42 E CB 0.083 29.692 29.700 -0.152 0.000 0.916 42 E HN 0.636 nan 8.360 nan 0.000 0.500 43 H N 0.440 119.543 119.070 0.055 0.000 2.463 43 H HA 0.432 4.989 4.556 0.002 0.000 0.332 43 H C -0.586 174.818 175.328 0.127 0.000 1.127 43 H CA -0.729 55.373 56.048 0.090 0.000 1.238 43 H CB 1.429 31.260 29.762 0.114 0.000 1.478 43 H HN 0.002 nan 8.280 nan 0.000 0.499 44 I N 3.709 124.409 120.570 0.218 0.000 2.312 44 I HA 0.154 4.326 4.170 0.002 0.000 0.290 44 I C -0.404 175.871 176.117 0.263 0.000 1.008 44 I CA -0.340 61.096 61.300 0.227 0.000 1.226 44 I CB 0.761 38.860 38.000 0.166 0.000 1.371 44 I HN 0.271 nan 8.210 nan 0.000 0.468 45 L N 7.125 128.529 121.223 0.300 0.000 2.305 45 L HA 0.489 4.830 4.340 0.002 0.000 0.281 45 L C -0.257 176.907 176.870 0.489 0.000 1.085 45 L CA -0.516 54.538 54.840 0.357 0.000 0.813 45 L CB 1.533 43.715 42.059 0.205 0.000 1.157 45 L HN 0.379 nan 8.230 nan 0.000 0.436 46 V N 5.502 125.689 119.914 0.456 0.000 2.525 46 V HA 0.401 4.522 4.120 0.002 0.000 0.299 46 V C -0.331 175.811 176.094 0.080 0.000 1.034 46 V CA -0.623 61.853 62.300 0.294 0.000 0.863 46 V CB 1.892 33.800 31.823 0.141 0.000 0.999 46 V HN 0.813 nan 8.190 nan 0.000 0.423 47 R N 6.770 127.091 120.500 -0.298 0.000 2.216 47 R HA 0.568 4.910 4.340 0.002 0.000 0.332 47 R C -0.968 175.145 176.300 -0.311 0.000 1.056 47 R CA -0.282 55.383 56.100 -0.725 0.000 0.901 47 R CB 0.548 30.103 30.300 -1.242 0.000 1.039 47 R HN 0.768 nan 8.270 nan 0.000 0.456 48 I N 6.065 126.500 120.570 -0.225 0.000 2.406 48 I HA 0.206 4.377 4.170 0.002 0.000 0.290 48 I C -0.187 175.853 176.117 -0.129 0.000 0.999 48 I CA -1.014 60.218 61.300 -0.113 0.000 1.124 48 I CB 1.917 39.908 38.000 -0.015 0.000 1.289 48 I HN 0.522 nan 8.210 nan 0.000 0.441 49 L N 8.000 129.156 121.223 -0.112 0.000 2.361 49 L HA 0.271 4.612 4.340 0.002 0.000 0.278 49 L C -0.182 176.644 176.870 -0.073 0.000 1.113 49 L CA -0.027 54.755 54.840 -0.097 0.000 0.849 49 L CB 0.113 42.120 42.059 -0.086 0.000 1.155 49 L HN 0.643 nan 8.230 nan 0.000 0.452 50 K N 3.227 123.589 120.400 -0.064 0.000 2.378 50 K HA 0.547 4.868 4.320 0.002 0.000 0.252 50 K C -1.062 175.507 176.600 -0.051 0.000 0.931 50 K CA -0.916 55.341 56.287 -0.051 0.000 0.794 50 K CB 1.742 34.222 32.500 -0.033 0.000 1.181 50 K HN 0.357 nan 8.250 nan 0.000 0.425 51 N N 1.611 120.277 118.700 -0.056 0.000 2.594 51 N HA 0.314 5.055 4.740 0.002 0.000 0.280 51 N C -0.426 175.033 175.510 -0.084 0.000 1.156 51 N CA 0.420 53.432 53.050 -0.063 0.000 0.831 51 N CB 1.394 39.851 38.487 -0.051 0.000 1.379 51 N HN 0.994 nan 8.380 nan 0.000 0.536 52 G N 1.775 110.506 108.800 -0.114 0.000 2.143 52 G HA2 -0.135 3.826 3.960 0.002 0.000 0.175 52 G HA3 -0.135 3.826 3.960 0.002 0.000 0.175 52 G C 0.103 174.890 174.900 -0.187 0.000 1.004 52 G CA -0.040 44.966 45.100 -0.156 0.000 0.671 52 G HN 1.212 nan 8.290 nan 0.000 0.512 53 C N -1.189 118.018 119.300 -0.156 0.000 3.332 53 C HA 0.893 5.354 4.460 0.002 0.000 0.329 53 C C 0.050 174.980 174.990 -0.099 0.000 1.434 53 C CA -0.790 58.110 59.018 -0.196 0.000 1.314 53 C CB 1.051 28.653 27.740 -0.230 0.000 1.664 53 C HN 1.050 nan 8.230 nan 0.000 0.457 54 N N -0.318 118.339 118.700 -0.072 0.000 2.458 54 N HA 0.446 5.187 4.740 0.002 0.000 0.271 54 N C 0.525 176.034 175.510 -0.001 0.000 1.210 54 N CA 0.068 53.100 53.050 -0.030 0.000 0.978 54 N CB 0.370 38.841 38.487 -0.026 0.000 1.206 54 N HN 0.676 nan 8.380 nan 0.000 0.536 55 T N -0.456 114.032 114.554 -0.109 0.000 2.788 55 T HA -0.067 4.284 4.350 0.002 0.000 0.268 55 T C 1.599 176.166 174.700 -0.222 0.000 1.044 55 T CA 0.902 62.852 62.100 -0.251 0.000 1.139 55 T CB -0.197 68.351 68.868 -0.533 0.000 0.867 55 T HN 0.354 nan 8.240 nan 0.000 0.454 56 R N 0.168 120.602 120.500 -0.111 0.000 2.092 56 R HA 0.057 4.399 4.340 0.002 0.000 0.231 56 R C 2.112 178.485 176.300 0.121 0.000 1.119 56 R CA 0.893 57.021 56.100 0.047 0.000 0.970 56 R CB -0.905 29.455 30.300 0.100 0.000 0.864 56 R HN 0.457 nan 8.270 nan 0.000 0.440 57 F N 0.717 120.659 119.950 -0.013 0.000 2.146 57 F HA -0.182 4.346 4.527 0.001 0.000 0.298 57 F C 2.078 177.901 175.800 0.038 0.000 1.096 57 F CA 1.181 59.187 58.000 0.010 0.000 1.275 57 F CB -0.156 38.838 39.000 -0.010 0.000 1.008 57 F HN -0.262 nan 8.300 nan 0.000 0.480 58 V N 0.369 120.363 119.914 0.133 0.000 2.358 58 V HA -0.242 3.879 4.120 0.002 0.000 0.246 58 V C 2.707 178.842 176.094 0.068 0.000 1.047 58 V CA 1.647 64.000 62.300 0.090 0.000 1.035 58 V CB -1.562 30.334 31.823 0.122 0.000 0.658 58 V HN 0.452 nan 8.190 nan 0.000 0.452 59 A N -0.056 122.811 122.820 0.078 0.000 1.930 59 A HA -0.215 4.106 4.320 0.002 0.000 0.217 59 A C 1.946 179.558 177.584 0.048 0.000 1.175 59 A CA 1.879 53.989 52.037 0.122 0.000 0.627 59 A CB -0.564 18.624 19.000 0.314 0.000 0.815 59 A HN 0.518 nan 8.150 nan 0.000 0.443 60 D N 0.242 120.641 120.400 -0.000 0.000 2.097 60 D HA -0.053 4.588 4.640 0.002 0.000 0.195 60 D C 2.187 178.434 176.300 -0.088 0.000 0.989 60 D CA 1.664 55.628 54.000 -0.060 0.000 0.827 60 D CB -0.405 40.331 40.800 -0.106 0.000 0.966 60 D HN 0.412 nan 8.370 nan 0.000 0.456 61 A N 0.190 122.937 122.820 -0.122 0.000 2.015 61 A HA -0.077 4.244 4.320 0.002 0.000 0.219 61 A C 2.052 179.657 177.584 0.036 0.000 1.163 61 A CA 0.725 52.755 52.037 -0.012 0.000 0.646 61 A CB -0.461 18.532 19.000 -0.012 0.000 0.806 61 A HN 0.231 nan 8.150 nan 0.000 0.448 62 L N -0.396 120.763 121.223 -0.107 0.000 2.072 62 L HA 0.083 4.425 4.340 0.002 0.000 0.205 62 L C 2.638 179.394 176.870 -0.190 0.000 1.079 62 L CA 1.892 56.469 54.840 -0.438 0.000 0.752 62 L CB -0.927 40.943 42.059 -0.316 0.000 0.906 62 L HN 0.319 nan 8.230 nan 0.000 0.436 63 A N -0.295 122.474 122.820 -0.085 0.000 1.873 63 A HA -0.286 4.035 4.320 0.002 0.000 0.218 63 A C 2.277 179.832 177.584 -0.048 0.000 1.193 63 A CA 2.239 54.244 52.037 -0.053 0.000 0.629 63 A CB -0.661 18.311 19.000 -0.046 0.000 0.826 63 A HN 0.383 nan 8.150 nan 0.000 0.447 64 K N -1.028 119.353 120.400 -0.031 0.000 2.063 64 K HA -0.092 4.229 4.320 0.002 0.000 0.208 64 K C 1.590 178.198 176.600 0.013 0.000 1.048 64 K CA 1.481 57.763 56.287 -0.008 0.000 0.928 64 K CB -0.782 31.725 32.500 0.011 0.000 0.713 64 K HN 0.538 nan 8.250 nan 0.000 0.442 65 F N 0.615 120.497 119.950 -0.112 0.000 2.171 65 F HA -0.061 4.467 4.527 0.001 0.000 0.300 65 F C 1.337 177.061 175.800 -0.128 0.000 1.090 65 F CA 1.245 59.179 58.000 -0.109 0.000 1.293 65 F CB 0.017 38.887 39.000 -0.218 0.000 1.013 65 F HN -0.088 nan 8.300 nan 0.000 0.486 66 L N 0.536 121.659 121.223 -0.167 0.000 2.599 66 L HA -0.003 4.338 4.340 0.002 0.000 0.230 66 L C 0.539 177.308 176.870 -0.169 0.000 1.141 66 L CA 0.177 54.891 54.840 -0.210 0.000 0.877 66 L CB -0.452 41.551 42.059 -0.094 0.000 1.009 66 L HN -0.017 nan 8.230 nan 0.000 0.447 67 K N 1.318 121.636 120.400 -0.138 0.000 3.077 67 K HA -0.180 4.141 4.320 0.002 0.000 0.264 67 K C -0.183 176.385 176.600 -0.053 0.000 1.008 67 K CA 0.871 57.104 56.287 -0.090 0.000 0.740 67 K CB -2.186 30.253 32.500 -0.102 0.000 1.273 67 K HN 0.533 nan 8.250 nan 0.000 0.477 68 I N -3.223 117.324 120.570 -0.038 0.000 2.910 68 I HA 0.370 4.541 4.170 0.002 0.000 0.310 68 I C 1.003 177.141 176.117 0.035 0.000 1.043 68 I CA -1.011 60.290 61.300 0.001 0.000 1.053 68 I CB 1.648 39.645 38.000 -0.005 0.000 1.242 68 I HN 0.044 nan 8.210 nan 0.000 0.452 69 H N 2.456 121.508 119.070 -0.030 0.000 2.948 69 H HA 0.088 4.646 4.556 0.002 0.000 0.351 69 H C 0.933 176.253 175.328 -0.014 0.000 1.079 69 H CA 0.902 56.937 56.048 -0.020 0.000 1.407 69 H CB 1.847 31.598 29.762 -0.020 0.000 1.373 69 H HN 0.864 nan 8.280 nan 0.000 0.605 70 A N 5.697 128.337 122.820 -0.300 0.000 1.978 70 A HA -0.213 4.108 4.320 0.002 0.000 0.220 70 A C 2.341 179.924 177.584 -0.002 0.000 1.170 70 A CA 1.660 53.615 52.037 -0.137 0.000 0.636 70 A CB -0.437 18.450 19.000 -0.188 0.000 0.810 70 A HN 0.886 nan 8.150 nan 0.000 0.448 71 R N -0.620 119.953 120.500 0.123 0.000 2.237 71 R HA -0.052 4.289 4.340 0.002 0.000 0.219 71 R C 0.540 176.890 176.300 0.083 0.000 1.080 71 R CA 1.384 57.569 56.100 0.141 0.000 0.995 71 R CB -0.270 30.176 30.300 0.242 0.000 0.875 71 R HN 0.353 nan 8.270 nan 0.000 0.462 72 E N 1.139 121.396 120.200 0.095 0.000 2.502 72 E HA 0.073 4.424 4.350 0.002 0.000 0.194 72 E C -0.119 176.507 176.600 0.043 0.000 1.062 72 E CA 0.197 56.630 56.400 0.056 0.000 0.867 72 E CB 0.566 30.295 29.700 0.047 0.000 0.888 72 E HN 0.117 nan 8.360 nan 0.000 0.510 73 V N 1.936 121.871 119.914 0.034 0.000 2.370 73 V HA 0.247 4.368 4.120 0.002 0.000 0.283 73 V C 0.246 176.320 176.094 -0.033 0.000 1.023 73 V CA -0.534 61.794 62.300 0.047 0.000 0.857 73 V CB 1.524 33.395 31.823 0.080 0.000 0.985 73 V HN 0.101 nan 8.190 nan 0.000 0.443 74 S N 4.773 120.437 115.700 -0.059 0.000 2.671 74 S HA 1.007 5.479 4.470 0.002 0.000 0.299 74 S C -0.904 173.602 174.600 -0.156 0.000 1.116 74 S CA -0.661 57.345 58.200 -0.324 0.000 0.912 74 S CB 2.606 65.686 63.200 -0.199 0.000 1.130 74 S HN 0.854 nan 8.310 nan 0.000 0.501 75 F N -2.982 117.015 119.950 0.079 0.000 2.926 75 F HA 0.849 5.377 4.527 0.002 0.000 0.321 75 F C 0.705 176.546 175.800 0.068 0.000 1.168 75 F CA -0.941 57.111 58.000 0.087 0.000 0.890 75 F CB 0.538 39.591 39.000 0.087 0.000 1.357 75 F HN 0.722 nan 8.300 nan 0.000 0.468 76 A N 0.038 123.102 122.820 0.407 0.000 1.970 76 A HA 0.634 4.955 4.320 0.002 0.000 0.216 76 A C 0.946 178.698 177.584 0.279 0.000 1.170 76 A CA 1.133 53.320 52.037 0.251 0.000 0.645 76 A CB -0.957 18.139 19.000 0.159 0.000 0.816 76 A HN 2.032 nan 8.150 nan 0.000 0.447 77 G N -1.582 107.439 108.800 0.368 0.000 2.377 77 G HA2 0.440 4.401 3.960 0.002 0.000 0.297 77 G HA3 0.440 4.401 3.960 0.002 0.000 0.297 77 G C -1.313 173.604 174.900 0.030 0.000 1.547 77 G CA -0.221 45.021 45.100 0.237 0.000 0.833 77 G HN 0.441 nan 8.290 nan 0.000 0.583 78 Q N 0.119 119.922 119.800 0.005 0.000 2.256 78 Q HA 0.737 5.078 4.340 0.002 0.000 0.254 78 Q C -0.861 175.101 176.000 -0.064 0.000 0.916 78 Q CA -0.281 55.438 55.803 -0.140 0.000 0.932 78 Q CB 1.044 29.753 28.738 -0.048 0.000 1.207 78 Q HN 0.235 nan 8.270 nan 0.000 0.426 79 K N 2.919 123.259 120.400 -0.100 0.000 2.443 79 K HA 0.293 4.615 4.320 0.002 0.000 0.252 79 K C -1.387 175.183 176.600 -0.050 0.000 0.933 79 K CA -0.733 55.519 56.287 -0.057 0.000 0.792 79 K CB 1.554 34.017 32.500 -0.061 0.000 1.185 79 K HN 0.854 nan 8.250 nan 0.000 0.425 80 D N 0.693 121.080 120.400 -0.021 0.000 2.440 80 D HA 0.066 4.707 4.640 0.002 0.000 0.269 80 D C 0.484 176.774 176.300 -0.016 0.000 1.249 80 D CA -0.356 53.647 54.000 0.006 0.000 1.055 80 D CB 0.562 41.404 40.800 0.069 0.000 1.104 80 D HN 0.476 nan 8.370 nan 0.000 0.561 81 K N -1.394 118.986 120.400 -0.033 0.000 2.444 81 K HA 0.009 4.330 4.320 0.002 0.000 0.193 81 K C 0.576 177.007 176.600 -0.282 0.000 1.024 81 K CA 0.338 56.516 56.287 -0.182 0.000 1.077 81 K CB -0.311 32.031 32.500 -0.264 0.000 0.833 81 K HN 0.318 nan 8.250 nan 0.000 0.517 82 H N 0.355 119.363 119.070 -0.104 0.000 2.563 82 H HA 0.306 4.864 4.556 0.002 0.000 0.264 82 H C 0.256 175.506 175.328 -0.130 0.000 0.957 82 H CA 0.553 56.532 56.048 -0.116 0.000 1.173 82 H CB 0.726 30.407 29.762 -0.135 0.000 1.420 82 H HN 0.390 nan 8.280 nan 0.000 0.551 83 A N 0.205 122.991 122.820 -0.056 0.000 2.386 83 A HA 0.584 4.905 4.320 0.002 0.000 0.308 83 A C -0.847 176.751 177.584 0.023 0.000 1.128 83 A CA -0.683 51.349 52.037 -0.009 0.000 0.789 83 A CB 1.276 20.250 19.000 -0.043 0.000 1.325 83 A HN 0.023 nan 8.150 nan 0.000 0.437 84 V N 1.559 121.518 119.914 0.075 0.000 2.406 84 V HA 0.450 4.572 4.120 0.002 0.000 0.272 84 V C 0.050 176.158 176.094 0.023 0.000 1.043 84 V CA 0.135 62.452 62.300 0.028 0.000 0.915 84 V CB 0.957 32.794 31.823 0.024 0.000 0.988 84 V HN 0.877 nan 8.190 nan 0.000 0.466 85 T N 4.952 119.494 114.554 -0.020 0.000 2.792 85 T HA 0.337 4.688 4.350 0.002 0.000 0.280 85 T C -0.209 174.439 174.700 -0.087 0.000 0.990 85 T CA -0.576 61.493 62.100 -0.050 0.000 0.960 85 T CB 1.068 69.907 68.868 -0.048 0.000 0.939 85 T HN 0.706 nan 8.240 nan 0.000 0.439 86 E N 2.974 123.101 120.200 -0.120 0.000 1.893 86 E HA 0.152 4.503 4.350 0.002 0.000 0.269 86 E C -0.117 176.349 176.600 -0.222 0.000 1.129 86 E CA -0.265 56.028 56.400 -0.178 0.000 0.904 86 E CB 0.748 30.330 29.700 -0.198 0.000 1.077 86 E HN 0.468 nan 8.360 nan 0.000 0.407 87 Q N 2.846 122.534 119.800 -0.188 0.000 2.256 87 Q HA 0.204 4.546 4.340 0.002 0.000 0.257 87 Q C -1.235 174.686 176.000 -0.131 0.000 0.936 87 Q CA -0.772 54.967 55.803 -0.108 0.000 0.903 87 Q CB 0.973 29.680 28.738 -0.051 0.000 1.263 87 Q HN 0.441 nan 8.270 nan 0.000 0.440 88 W N 4.175 125.482 121.300 0.012 0.000 2.311 88 W HA 0.369 5.030 4.660 0.002 0.000 0.310 88 W C -0.853 175.723 176.519 0.094 0.000 1.274 88 W CA -0.361 57.006 57.345 0.036 0.000 1.215 88 W CB 0.592 30.051 29.460 -0.000 0.000 1.227 88 W HN 0.507 nan 8.180 nan 0.000 0.523 89 L N 3.863 125.300 121.223 0.356 0.000 2.313 89 L HA 0.634 4.976 4.340 0.002 0.000 0.268 89 L C -0.536 176.511 176.870 0.295 0.000 1.010 89 L CA -0.736 54.292 54.840 0.313 0.000 0.814 89 L CB 1.758 43.957 42.059 0.234 0.000 1.304 89 L HN 0.401 nan 8.230 nan 0.000 0.441 90 C N 1.529 120.967 119.300 0.230 0.000 2.522 90 C HA 0.876 5.337 4.460 0.002 0.000 0.344 90 C C -0.506 174.592 174.990 0.179 0.000 1.104 90 C CA -0.511 58.633 59.018 0.211 0.000 1.317 90 C CB -0.089 27.758 27.740 0.178 0.000 1.896 90 C HN 0.864 nan 8.230 nan 0.000 0.443 91 A N 5.935 128.851 122.820 0.161 0.000 2.303 91 A HA 0.741 5.063 4.320 0.002 0.000 0.320 91 A C -0.211 177.404 177.584 0.051 0.000 1.192 91 A CA -0.516 51.575 52.037 0.090 0.000 0.821 91 A CB 0.597 19.622 19.000 0.042 0.000 1.188 91 A HN 0.926 nan 8.150 nan 0.000 0.492 92 R N 2.497 122.985 120.500 -0.019 0.000 2.288 92 R HA 0.443 4.785 4.340 0.002 0.000 0.330 92 R C -1.499 174.728 176.300 -0.122 0.000 1.069 92 R CA 0.154 56.137 56.100 -0.196 0.000 0.941 92 R CB 0.213 30.381 30.300 -0.220 0.000 0.998 92 R HN 0.437 nan 8.270 nan 0.000 0.452 93 V N 7.870 127.712 119.914 -0.120 0.000 2.439 93 V HA 0.255 4.376 4.120 0.002 0.000 0.277 93 V C -2.147 173.903 176.094 -0.073 0.000 1.008 93 V CA -1.802 60.454 62.300 -0.073 0.000 0.846 93 V CB 1.561 33.361 31.823 -0.037 0.000 1.031 93 V HN 0.804 nan 8.190 nan 0.000 0.441 94 P HA 0.419 nan 4.420 nan 0.000 0.269 94 P C 0.669 177.948 177.300 -0.036 0.000 1.217 94 P CA 1.418 64.481 63.100 -0.062 0.000 0.783 94 P CB 0.582 32.248 31.700 -0.057 0.000 0.898 95 G N 1.162 109.946 108.800 -0.026 0.000 2.615 95 G HA2 -0.206 3.755 3.960 0.002 0.000 0.218 95 G HA3 -0.206 3.755 3.960 0.002 0.000 0.218 95 G C -0.197 174.703 174.900 0.000 0.000 1.339 95 G CA -0.091 45.001 45.100 -0.012 0.000 0.884 95 G HN 0.504 nan 8.290 nan 0.000 0.559 96 K N 0.216 120.620 120.400 0.008 0.000 2.447 96 K HA 0.246 4.567 4.320 0.002 0.000 0.205 96 K C 0.437 177.054 176.600 0.028 0.000 1.059 96 K CA -0.315 55.983 56.287 0.019 0.000 1.065 96 K CB 0.743 33.252 32.500 0.015 0.000 0.885 96 K HN 0.407 nan 8.250 nan 0.000 0.545 100 D N 1.357 121.830 120.400 0.122 0.000 2.498 100 D HA 0.108 4.750 4.640 0.002 0.000 0.229 100 D C 0.926 177.289 176.300 0.106 0.000 1.188 100 D CA -0.065 54.022 54.000 0.146 0.000 1.028 100 D CB 0.071 40.965 40.800 0.156 0.000 1.087 100 D HN 0.332 nan 8.370 nan 0.000 0.510 101 L N 1.951 123.041 121.223 -0.222 0.000 2.376 101 L HA -0.119 4.222 4.340 0.002 0.000 0.219 101 L C 2.346 179.055 176.870 -0.268 0.000 1.133 101 L CA 0.783 55.374 54.840 -0.414 0.000 0.816 101 L CB -0.266 41.198 42.059 -0.993 0.000 0.933 101 L HN 0.370 nan 8.230 nan 0.000 0.449 102 S N -0.243 115.412 115.700 -0.076 0.000 2.447 102 S HA -0.096 4.375 4.470 0.002 0.000 0.233 102 S C 1.888 176.497 174.600 0.015 0.000 1.006 102 S CA 0.736 58.972 58.200 0.061 0.000 0.957 102 S CB -0.154 63.153 63.200 0.179 0.000 0.773 102 S HN 0.336 nan 8.310 nan 0.000 0.507 103 A N 0.400 123.241 122.820 0.036 0.000 2.251 103 A HA 0.377 4.698 4.320 0.002 0.000 0.209 103 A C 0.472 177.994 177.584 -0.104 0.000 1.187 103 A CA -0.385 51.680 52.037 0.047 0.000 0.823 103 A CB -0.610 18.500 19.000 0.184 0.000 0.846 103 A HN 0.562 nan 8.150 nan 0.000 0.486 104 F N 1.201 120.788 119.950 -0.605 0.000 2.502 104 F HA 0.475 5.003 4.527 0.001 0.000 0.371 104 F C 0.120 175.657 175.800 -0.439 0.000 1.083 104 F CA -0.528 56.886 58.000 -0.976 0.000 1.174 104 F CB 0.171 38.459 39.000 -1.186 0.000 1.096 104 F HN 0.186 nan 8.300 nan 0.000 0.545 105 Q N 5.299 124.699 119.800 -0.666 0.000 2.340 105 Q HA 0.711 5.052 4.340 0.002 0.000 0.268 105 Q C -2.036 173.588 176.000 -0.625 0.000 1.031 105 Q CA -0.790 54.685 55.803 -0.546 0.000 0.804 105 Q CB 1.940 30.530 28.738 -0.246 0.000 1.286 105 Q HN 0.789 nan 8.270 nan 0.000 0.448 106 L N 1.651 122.542 121.223 -0.553 0.000 2.513 106 L HA 0.407 4.748 4.340 0.002 0.000 0.261 106 L C -1.167 175.590 176.870 -0.189 0.000 0.945 106 L CA -0.349 54.279 54.840 -0.352 0.000 0.848 106 L CB 2.226 44.022 42.059 -0.438 0.000 1.334 106 L HN 0.676 nan 8.230 nan 0.000 0.407 107 E N 3.106 123.261 120.200 -0.075 0.000 2.465 107 E HA 0.352 4.703 4.350 0.002 0.000 0.260 107 E C 1.067 177.639 176.600 -0.047 0.000 0.980 107 E CA 1.398 57.768 56.400 -0.050 0.000 0.927 107 E CB 0.334 30.026 29.700 -0.014 0.000 0.934 107 E HN 0.995 nan 8.360 nan 0.000 0.459 108 G N 2.979 111.741 108.800 -0.065 0.000 2.189 108 G HA2 -0.304 3.658 3.960 0.002 0.000 0.267 108 G HA3 -0.304 3.658 3.960 0.002 0.000 0.267 108 G C -0.027 174.830 174.900 -0.071 0.000 0.975 108 G CA 0.207 45.269 45.100 -0.064 0.000 0.644 108 G HN 0.601 nan 8.290 nan 0.000 0.537 109 C N -0.239 119.002 119.300 -0.098 0.000 2.614 109 C HA 0.844 5.305 4.460 0.002 0.000 0.320 109 C C 0.109 175.015 174.990 -0.140 0.000 1.200 109 C CA -0.759 58.191 59.018 -0.113 0.000 1.700 109 C CB 1.950 29.613 27.740 -0.128 0.000 2.275 109 C HN 0.547 nan 8.230 nan 0.000 0.492 110 Q N 0.962 120.695 119.800 -0.112 0.000 2.285 110 Q HA 0.462 4.804 4.340 0.002 0.000 0.269 110 Q C -1.331 174.623 176.000 -0.076 0.000 1.030 110 Q CA -0.434 55.309 55.803 -0.099 0.000 0.788 110 Q CB 2.418 31.111 28.738 -0.074 0.000 1.266 110 Q HN 0.583 nan 8.270 nan 0.000 0.438 111 V N 4.992 124.872 119.914 -0.057 0.000 2.470 111 V HA 0.055 4.177 4.120 0.002 0.000 0.276 111 V C 0.929 177.035 176.094 0.019 0.000 1.040 111 V CA 0.548 62.848 62.300 -0.001 0.000 1.008 111 V CB 0.554 32.393 31.823 0.027 0.000 0.990 111 V HN 0.796 nan 8.190 nan 0.000 0.477 112 L N 3.939 125.158 121.223 -0.007 0.000 2.388 112 L HA 0.364 4.705 4.340 0.002 0.000 0.209 112 L C 0.729 177.610 176.870 0.018 0.000 1.061 112 L CA 0.399 55.223 54.840 -0.026 0.000 0.834 112 L CB 0.227 42.221 42.059 -0.109 0.000 1.029 112 L HN 0.857 nan 8.230 nan 0.000 0.473 113 E N -0.619 119.616 120.200 0.058 0.000 2.396 113 E HA 0.453 4.805 4.350 0.002 0.000 0.280 113 E C -1.669 175.096 176.600 0.276 0.000 1.065 113 E CA -0.906 55.545 56.400 0.085 0.000 0.831 113 E CB 1.533 31.244 29.700 0.018 0.000 1.272 113 E HN 0.043 nan 8.360 nan 0.000 0.443 114 Y N -0.738 119.636 120.300 0.125 0.000 2.558 114 Y HA 0.897 5.449 4.550 0.003 0.000 0.333 114 Y C -1.400 174.607 175.900 0.179 0.000 1.125 114 Y CA -0.662 57.548 58.100 0.183 0.000 1.039 114 Y CB 1.289 39.831 38.460 0.138 0.000 1.331 114 Y HN 1.034 nan 8.280 nan 0.000 0.456 115 A N 2.138 125.154 122.820 0.328 0.000 2.608 115 A HA 0.750 5.071 4.320 0.002 0.000 0.292 115 A C -1.314 176.416 177.584 0.244 0.000 1.066 115 A CA -1.341 50.824 52.037 0.213 0.000 0.676 115 A CB 1.510 20.601 19.000 0.152 0.000 1.277 115 A HN 0.812 nan 8.150 nan 0.000 0.413 116 R N 0.066 120.686 120.500 0.200 0.000 2.679 116 R HA 0.514 4.856 4.340 0.002 0.000 0.269 116 R C -0.669 175.780 176.300 0.249 0.000 1.076 116 R CA -0.050 56.172 56.100 0.203 0.000 1.160 116 R CB 0.448 30.832 30.300 0.140 0.000 1.054 116 R HN 0.808 nan 8.270 nan 0.000 0.507 117 H N -0.449 118.692 119.070 0.118 0.000 3.085 117 H HA 0.177 4.734 4.556 0.002 0.000 0.356 117 H C -0.310 175.071 175.328 0.090 0.000 1.178 117 H CA -0.566 55.526 56.048 0.073 0.000 1.214 117 H CB 1.390 31.191 29.762 0.064 0.000 1.881 117 H HN 0.421 nan 8.280 nan 0.000 0.538 118 K N 1.778 121.911 120.400 -0.445 0.000 2.076 118 K HA 0.129 4.450 4.320 0.002 0.000 0.204 118 K C 0.158 176.645 176.600 -0.188 0.000 1.051 118 K CA 0.759 56.906 56.287 -0.233 0.000 0.949 118 K CB 0.296 32.626 32.500 -0.283 0.000 0.726 118 K HN 0.380 nan 8.250 nan 0.000 0.443 119 R N 1.472 121.742 120.500 -0.383 0.000 2.604 119 R HA 0.212 4.554 4.340 0.002 0.000 0.287 119 R C -0.365 175.648 176.300 -0.478 0.000 0.970 119 R CA -0.635 55.265 56.100 -0.334 0.000 0.946 119 R CB 1.552 31.720 30.300 -0.221 0.000 1.127 119 R HN -0.058 nan 8.270 nan 0.000 0.473 120 K N 2.005 122.011 120.400 -0.656 0.000 2.436 120 K HA -0.003 4.319 4.320 0.002 0.000 0.275 120 K C -0.353 176.163 176.600 -0.139 0.000 0.999 120 K CA -0.301 55.703 56.287 -0.472 0.000 0.980 120 K CB 0.489 32.869 32.500 -0.200 0.000 0.919 120 K HN 0.244 nan 8.250 nan 0.000 0.484 121 L N 4.587 125.781 121.223 -0.048 0.000 2.367 121 L HA 0.206 4.547 4.340 0.002 0.000 0.275 121 L C -0.314 176.547 176.870 -0.016 0.000 1.129 121 L CA 0.651 55.497 54.840 0.010 0.000 0.839 121 L CB 0.572 42.663 42.059 0.053 0.000 1.133 121 L HN 0.617 nan 8.230 nan 0.000 0.453 122 R N 4.137 124.636 120.500 -0.000 0.000 2.854 122 R HA 0.535 4.877 4.340 0.002 0.000 0.271 122 R C -0.982 175.323 176.300 0.009 0.000 0.996 122 R CA -1.224 54.864 56.100 -0.021 0.000 0.961 122 R CB 1.297 31.589 30.300 -0.014 0.000 1.182 122 R HN 0.566 nan 8.270 nan 0.000 0.479 123 L N 1.637 122.857 121.223 -0.004 0.000 2.601 123 L HA -0.014 4.328 4.340 0.002 0.000 0.277 123 L C 1.287 178.188 176.870 0.052 0.000 1.219 123 L CA 1.186 56.054 54.840 0.048 0.000 0.915 123 L CB 0.251 42.334 42.059 0.039 0.000 1.160 123 L HN 1.102 nan 8.230 nan 0.000 0.494 124 G N 2.474 111.316 108.800 0.070 0.000 2.176 124 G HA2 -0.302 3.660 3.960 0.002 0.000 0.253 124 G HA3 -0.302 3.660 3.960 0.002 0.000 0.253 124 G C 0.734 175.665 174.900 0.051 0.000 0.979 124 G CA 0.244 45.378 45.100 0.056 0.000 0.641 124 G HN 0.878 nan 8.290 nan 0.000 0.530 125 A N -0.003 122.851 122.820 0.056 0.000 2.278 125 A HA 0.674 4.995 4.320 0.002 0.000 0.212 125 A C 1.273 178.890 177.584 0.054 0.000 1.213 125 A CA 0.183 52.257 52.037 0.063 0.000 0.840 125 A CB -0.048 18.996 19.000 0.073 0.000 0.866 125 A HN 0.632 nan 8.150 nan 0.000 0.489 126 L N -0.357 120.884 121.223 0.029 0.000 2.467 126 L HA 0.054 4.395 4.340 0.002 0.000 0.270 126 L C 1.768 178.652 176.870 0.023 0.000 1.205 126 L CA -0.182 54.657 54.840 -0.003 0.000 0.828 126 L CB 0.444 42.493 42.059 -0.016 0.000 1.101 126 L HN 0.353 nan 8.230 nan 0.000 0.479 127 K N 0.826 121.251 120.400 0.041 0.000 2.057 127 K HA 0.031 4.352 4.320 0.002 0.000 0.206 127 K C 0.699 177.367 176.600 0.112 0.000 1.050 127 K CA 1.114 57.488 56.287 0.145 0.000 0.935 127 K CB 0.201 32.839 32.500 0.230 0.000 0.715 127 K HN 0.893 nan 8.250 nan 0.000 0.439 128 G N -1.007 107.771 108.800 -0.036 0.000 2.364 128 G HA2 0.189 4.150 3.960 0.002 0.000 0.286 128 G HA3 0.189 4.150 3.960 0.002 0.000 0.286 128 G C -1.818 172.805 174.900 -0.461 0.000 1.241 128 G CA -0.843 43.979 45.100 -0.465 0.000 0.887 128 G HN 0.164 nan 8.290 nan 0.000 0.484 129 N N -0.277 117.941 118.700 -0.804 0.000 2.308 129 N HA 0.605 5.347 4.740 0.002 0.000 0.283 129 N C -0.860 174.219 175.510 -0.718 0.000 1.105 129 N CA -0.164 52.486 53.050 -0.666 0.000 0.840 129 N CB 2.429 40.454 38.487 -0.770 0.000 1.633 129 N HN 0.921 nan 8.380 nan 0.000 0.476 130 A N 1.788 124.353 122.820 -0.424 0.000 2.288 130 A HA 0.759 5.080 4.320 0.002 0.000 0.320 130 A C -1.132 176.201 177.584 -0.418 0.000 1.217 130 A CA -0.378 51.569 52.037 -0.150 0.000 0.840 130 A CB 0.049 19.103 19.000 0.090 0.000 1.179 130 A HN 0.512 nan 8.150 nan 0.000 0.504 131 F N 0.822 120.571 119.950 -0.335 0.000 2.469 131 F HA 0.567 5.095 4.527 0.002 0.000 0.332 131 F C 0.600 176.089 175.800 -0.520 0.000 1.103 131 F CA -0.162 57.521 58.000 -0.528 0.000 0.979 131 F CB 2.715 41.174 39.000 -0.901 0.000 1.137 131 F HN 0.407 nan 8.300 nan 0.000 0.463 132 T N 4.920 119.345 114.554 -0.216 0.000 2.864 132 T HA 0.642 4.993 4.350 0.002 0.000 0.299 132 T C -1.071 173.504 174.700 -0.209 0.000 1.011 132 T CA -0.583 61.405 62.100 -0.186 0.000 0.975 132 T CB 0.589 69.408 68.868 -0.081 0.000 0.962 132 T HN 0.394 nan 8.240 nan 0.000 0.448 133 L N 1.276 122.347 121.223 -0.255 0.000 2.381 133 L HA 0.960 5.302 4.340 0.002 0.000 0.268 133 L C -0.757 175.997 176.870 -0.194 0.000 0.997 133 L CA -1.212 53.487 54.840 -0.236 0.000 0.818 133 L CB 1.309 43.154 42.059 -0.356 0.000 1.310 133 L HN 0.242 nan 8.230 nan 0.000 0.416 134 V N 3.621 123.432 119.914 -0.173 0.000 2.384 134 V HA 0.482 4.603 4.120 0.002 0.000 0.287 134 V C 0.014 175.987 176.094 -0.202 0.000 1.020 134 V CA -0.408 61.725 62.300 -0.277 0.000 0.850 134 V CB 1.416 33.041 31.823 -0.330 0.000 0.987 134 V HN 0.646 nan 8.190 nan 0.000 0.436 135 L N 6.115 127.194 121.223 -0.240 0.000 2.275 135 L HA 0.614 4.956 4.340 0.002 0.000 0.288 135 L C 0.324 177.105 176.870 -0.148 0.000 1.046 135 L CA -0.385 54.365 54.840 -0.150 0.000 0.805 135 L CB 1.147 43.115 42.059 -0.151 0.000 1.193 135 L HN 0.556 nan 8.230 nan 0.000 0.426 136 R N 2.017 122.473 120.500 -0.073 0.000 2.787 136 R HA 0.366 4.707 4.340 0.002 0.000 0.271 136 R C -0.359 175.943 176.300 0.004 0.000 0.993 136 R CA -0.843 55.232 56.100 -0.042 0.000 0.993 136 R CB 1.426 31.709 30.300 -0.029 0.000 1.155 136 R HN 0.592 nan 8.270 nan 0.000 0.486 137 E N -0.302 119.913 120.200 0.026 0.000 2.320 137 E HA -0.172 4.179 4.350 0.002 0.000 0.234 137 E C -0.788 175.843 176.600 0.052 0.000 1.183 137 E CA 0.108 56.533 56.400 0.041 0.000 0.713 137 E CB -1.272 28.447 29.700 0.032 0.000 1.226 137 E HN 0.185 nan 8.360 nan 0.000 0.382 138 V N 1.972 121.934 119.914 0.081 0.000 2.479 138 V HA -0.025 4.097 4.120 0.002 0.000 0.281 138 V C 1.734 177.881 176.094 0.089 0.000 1.031 138 V CA 1.098 63.463 62.300 0.108 0.000 1.038 138 V CB 1.458 33.414 31.823 0.221 0.000 0.981 138 V HN 0.519 nan 8.190 nan 0.000 0.478 139 S N 3.574 119.309 115.700 0.058 0.000 2.436 139 S HA 0.023 4.494 4.470 0.002 0.000 0.228 139 S C 0.924 175.535 174.600 0.017 0.000 1.014 139 S CA 0.544 58.763 58.200 0.033 0.000 0.950 139 S CB -0.056 63.157 63.200 0.021 0.000 0.784 139 S HN 0.686 nan 8.310 nan 0.000 0.504 140 N N 1.021 119.735 118.700 0.023 0.000 2.727 140 N HA 0.311 5.052 4.740 0.002 0.000 0.252 140 N C 0.495 175.996 175.510 -0.017 0.000 1.283 140 N CA -0.454 52.592 53.050 -0.007 0.000 0.782 140 N CB 0.778 39.259 38.487 -0.009 0.000 1.199 140 N HN 0.255 nan 8.380 nan 0.000 0.520 141 R N 0.990 121.434 120.500 -0.093 0.000 2.103 141 R HA -0.135 4.207 4.340 0.002 0.000 0.242 141 R C 0.092 176.235 176.300 -0.260 0.000 1.142 141 R CA 1.645 57.561 56.100 -0.308 0.000 0.960 141 R CB 0.239 30.148 30.300 -0.651 0.000 0.858 141 R HN 0.413 nan 8.270 nan 0.000 0.439 142 D N 0.196 120.487 120.400 -0.181 0.000 2.144 142 D HA -0.159 4.483 4.640 0.002 0.000 0.199 142 D C 1.501 177.759 176.300 -0.070 0.000 0.984 142 D CA 1.354 55.276 54.000 -0.129 0.000 0.834 142 D CB -0.440 40.305 40.800 -0.091 0.000 0.955 142 D HN 0.319 nan 8.370 nan 0.000 0.465 143 D N -0.091 120.280 120.400 -0.048 0.000 2.117 143 D HA -0.111 4.530 4.640 0.002 0.000 0.197 143 D C 1.994 178.281 176.300 -0.020 0.000 0.987 143 D CA 0.631 54.612 54.000 -0.031 0.000 0.829 143 D CB 0.147 40.931 40.800 -0.026 0.000 0.961 143 D HN -0.035 nan 8.370 nan 0.000 0.460 144 V N 0.121 120.053 119.914 0.029 0.000 2.379 144 V HA -0.151 3.971 4.120 0.002 0.000 0.245 144 V C 2.377 178.483 176.094 0.019 0.000 1.044 144 V CA 1.761 64.099 62.300 0.063 0.000 1.036 144 V CB -0.627 31.342 31.823 0.243 0.000 0.664 144 V HN 0.201 nan 8.190 nan 0.000 0.453 145 E N 0.662 120.925 120.200 0.105 0.000 2.049 145 E HA -0.317 4.034 4.350 0.002 0.000 0.198 145 E C 2.190 178.778 176.600 -0.020 0.000 1.007 145 E CA 2.177 58.622 56.400 0.075 0.000 0.809 145 E CB -0.398 29.353 29.700 0.085 0.000 0.749 145 E HN 0.556 nan 8.360 nan 0.000 0.450 146 Q N 0.333 120.117 119.800 -0.027 0.000 2.096 146 Q HA -0.115 4.226 4.340 0.002 0.000 0.204 146 Q C 2.171 178.105 176.000 -0.109 0.000 0.982 146 Q CA 2.047 57.827 55.803 -0.038 0.000 0.850 146 Q CB -0.140 28.579 28.738 -0.031 0.000 0.901 146 Q HN 0.260 nan 8.270 nan 0.000 0.422 147 R N -0.531 119.875 120.500 -0.156 0.000 2.073 147 R HA -0.102 4.239 4.340 0.002 0.000 0.234 147 R C 2.423 178.525 176.300 -0.330 0.000 1.134 147 R CA 1.562 57.501 56.100 -0.269 0.000 0.952 147 R CB -0.527 29.651 30.300 -0.204 0.000 0.850 147 R HN 0.281 nan 8.270 nan 0.000 0.433 148 L N 0.408 121.413 121.223 -0.363 0.000 2.043 148 L HA -0.249 4.092 4.340 0.002 0.000 0.212 148 L C 2.375 179.069 176.870 -0.293 0.000 1.075 148 L CA 1.432 55.939 54.840 -0.555 0.000 0.752 148 L CB -0.415 40.850 42.059 -1.324 0.000 0.891 148 L HN 0.214 nan 8.230 nan 0.000 0.432 149 I N -0.342 120.160 120.570 -0.113 0.000 2.179 149 I HA -0.307 3.864 4.170 0.002 0.000 0.242 149 I C 2.045 178.177 176.117 0.023 0.000 1.088 149 I CA 1.336 62.689 61.300 0.089 0.000 1.357 149 I CB -0.353 37.715 38.000 0.113 0.000 1.051 149 I HN 0.271 nan 8.210 nan 0.000 0.409 150 D N 0.638 120.989 120.400 -0.081 0.000 2.178 150 D HA -0.089 4.552 4.640 0.002 0.000 0.202 150 D C 2.228 178.488 176.300 -0.066 0.000 0.974 150 D CA 1.170 55.118 54.000 -0.087 0.000 0.841 150 D CB -0.107 40.571 40.800 -0.203 0.000 0.953 150 D HN 0.344 nan 8.370 nan 0.000 0.478 151 I N 0.487 120.954 120.570 -0.171 0.000 2.202 151 I HA -0.271 3.900 4.170 0.002 0.000 0.242 151 I C 2.337 178.504 176.117 0.084 0.000 1.091 151 I CA 0.541 61.832 61.300 -0.015 0.000 1.368 151 I CB -0.165 37.776 38.000 -0.098 0.000 1.058 151 I HN 0.046 nan 8.210 nan 0.000 0.410 152 C N 0.124 119.474 119.300 0.084 0.000 2.385 152 C HA -0.186 4.276 4.460 0.002 0.000 0.275 152 C C 2.824 177.865 174.990 0.085 0.000 1.199 152 C CA 0.912 60.003 59.018 0.121 0.000 1.782 152 C CB -0.988 26.849 27.740 0.162 0.000 2.068 152 C HN 0.385 nan 8.230 nan 0.000 0.471 153 V N -0.072 119.893 119.914 0.084 0.000 2.379 153 V HA -0.083 4.038 4.120 0.002 0.000 0.243 153 V C 2.124 178.272 176.094 0.090 0.000 1.035 153 V CA 1.768 64.106 62.300 0.064 0.000 1.035 153 V CB -0.388 31.476 31.823 0.069 0.000 0.673 153 V HN 0.545 nan 8.190 nan 0.000 0.457 154 K N -0.714 119.794 120.400 0.181 0.000 2.380 154 K HA 0.417 4.738 4.320 0.002 0.000 0.198 154 K C 1.015 177.799 176.600 0.306 0.000 1.070 154 K CA 0.589 57.008 56.287 0.220 0.000 1.040 154 K CB 1.126 33.752 32.500 0.210 0.000 0.903 154 K HN 0.476 nan 8.250 nan 0.000 0.549 155 G N 1.534 110.535 108.800 0.335 0.000 2.645 155 G HA2 -0.275 3.686 3.960 0.002 0.000 0.239 155 G HA3 -0.275 3.686 3.960 0.002 0.000 0.239 155 G C -0.289 174.700 174.900 0.150 0.000 1.331 155 G CA -0.246 45.014 45.100 0.266 0.000 0.890 155 G HN 0.285 nan 8.290 nan 0.000 0.572 156 V N -3.740 116.164 119.914 -0.017 0.000 3.102 156 V HA 0.881 5.003 4.120 0.002 0.000 0.312 156 V C -2.620 173.340 176.094 -0.222 0.000 1.135 156 V CA -2.098 60.157 62.300 -0.076 0.000 1.022 156 V CB 1.935 33.723 31.823 -0.060 0.000 1.056 156 V HN 0.807 nan 8.190 nan 0.000 0.436 157 P HA 0.183 nan 4.420 nan 0.000 0.268 157 P C -0.465 176.552 177.300 -0.471 0.000 1.204 157 P CA 0.307 63.073 63.100 -0.557 0.000 0.768 157 P CB 0.150 31.219 31.700 -1.052 0.000 0.842 158 N N 2.317 120.804 118.700 -0.355 0.000 2.843 158 N HA 0.022 4.763 4.740 0.002 0.000 0.284 158 N C -0.675 174.816 175.510 -0.031 0.000 1.274 158 N CA -0.153 52.804 53.050 -0.155 0.000 1.045 158 N CB -0.982 37.444 38.487 -0.100 0.000 1.370 158 N HN 0.223 nan 8.380 nan 0.000 0.525 159 Y N 0.171 120.489 120.300 0.030 0.000 2.578 159 Y HA 0.072 4.624 4.550 0.002 0.000 0.339 159 Y C 0.556 176.428 175.900 -0.047 0.000 1.231 159 Y CA -0.232 57.922 58.100 0.091 0.000 1.461 159 Y CB 0.007 38.480 38.460 0.021 0.000 1.323 159 Y HN 0.048 nan 8.280 nan 0.000 0.590 160 F N 1.661 121.767 119.950 0.259 0.000 2.578 160 F HA 0.213 4.741 4.527 0.002 0.000 0.381 160 F C 1.274 176.869 175.800 -0.341 0.000 1.069 160 F CA 0.188 58.017 58.000 -0.284 0.000 1.231 160 F CB -0.100 38.791 39.000 -0.181 0.000 1.086 160 F HN 0.568 nan 8.300 nan 0.000 0.564 161 G N 1.632 109.812 108.800 -1.033 0.000 2.651 161 G HA2 0.363 4.324 3.960 0.002 0.000 0.260 161 G HA3 0.363 4.324 3.960 0.002 0.000 0.260 161 G C 0.883 175.539 174.900 -0.406 0.000 1.216 161 G CA -0.224 44.627 45.100 -0.415 0.000 0.913 161 G HN 0.878 nan 8.290 nan 0.000 0.535 162 A N -0.872 121.632 122.820 -0.525 0.000 1.972 162 A HA -0.116 4.205 4.320 0.002 0.000 0.219 162 A C 2.207 179.655 177.584 -0.228 0.000 1.169 162 A CA 1.970 53.667 52.037 -0.565 0.000 0.635 162 A CB -0.510 18.116 19.000 -0.624 0.000 0.810 162 A HN 0.635 nan 8.150 nan 0.000 0.446 163 Q N -0.160 119.535 119.800 -0.176 0.000 2.197 163 Q HA -0.256 4.085 4.340 0.002 0.000 0.207 163 Q C 2.110 178.017 176.000 -0.155 0.000 0.984 163 Q CA 1.953 57.701 55.803 -0.090 0.000 0.869 163 Q CB -0.199 28.577 28.738 0.063 0.000 0.906 163 Q HN 0.554 nan 8.270 nan 0.000 0.426 164 R N -0.424 119.862 120.500 -0.357 0.000 2.189 164 R HA -0.086 4.255 4.340 0.002 0.000 0.223 164 R C 1.195 177.106 176.300 -0.648 0.000 1.092 164 R CA 1.065 56.844 56.100 -0.535 0.000 0.989 164 R CB -0.369 29.400 30.300 -0.884 0.000 0.876 164 R HN 0.196 nan 8.270 nan 0.000 0.457 165 F N -0.183 119.700 119.950 -0.111 0.000 2.732 165 F HA 0.421 4.949 4.527 0.002 0.000 0.303 165 F C 1.209 176.951 175.800 -0.097 0.000 1.110 165 F CA 0.227 58.168 58.000 -0.099 0.000 1.355 165 F CB -0.165 38.755 39.000 -0.135 0.000 1.081 165 F HN 0.173 nan 8.300 nan 0.000 0.565 166 G N 1.221 109.991 108.800 -0.051 0.000 2.819 166 G HA2 -0.292 3.669 3.960 0.002 0.000 0.682 166 G HA3 -0.292 3.669 3.960 0.002 0.000 0.682 166 G C -0.282 174.574 174.900 -0.073 0.000 1.481 166 G CA -0.733 44.300 45.100 -0.112 0.000 0.904 166 G HN 0.304 nan 8.290 nan 0.000 0.563 167 I N 1.609 122.121 120.570 -0.097 0.000 2.741 167 I HA 0.327 4.498 4.170 0.002 0.000 0.288 167 I C 1.685 177.771 176.117 -0.051 0.000 1.192 167 I CA 1.966 63.218 61.300 -0.079 0.000 1.426 167 I CB 0.118 38.067 38.000 -0.084 0.000 1.367 167 I HN 2.430 nan 8.210 nan 0.000 0.563 168 G N 4.517 113.285 108.800 -0.053 0.000 2.155 168 G HA2 -0.247 3.714 3.960 0.002 0.000 0.257 168 G HA3 -0.247 3.714 3.960 0.002 0.000 0.257 168 G C 0.983 175.861 174.900 -0.037 0.000 0.983 168 G CA 0.250 45.324 45.100 -0.043 0.000 0.676 168 G HN 1.893 nan 8.290 nan 0.000 0.528 169 G N -1.143 107.640 108.800 -0.028 0.000 2.148 169 G HA2 -0.056 3.905 3.960 0.002 0.000 0.254 169 G HA3 -0.056 3.905 3.960 0.002 0.000 0.254 169 G C 1.725 176.631 174.900 0.010 0.000 0.981 169 G CA 1.718 46.811 45.100 -0.011 0.000 0.670 169 G HN 2.252 nan 8.290 nan 0.000 0.528 170 S N 0.207 115.918 115.700 0.017 0.000 2.399 170 S HA -0.150 4.321 4.470 0.002 0.000 0.231 170 S C 1.987 176.645 174.600 0.096 0.000 1.022 170 S CA 1.624 59.848 58.200 0.041 0.000 0.983 170 S CB -0.239 62.995 63.200 0.057 0.000 0.803 170 S HN 0.460 nan 8.310 nan 0.000 0.480 171 N N 1.555 120.342 118.700 0.146 0.000 2.216 171 N HA 0.072 4.813 4.740 0.002 0.000 0.183 171 N C 1.605 177.217 175.510 0.169 0.000 1.017 171 N CA 0.965 54.195 53.050 0.300 0.000 0.861 171 N CB -0.671 37.971 38.487 0.259 0.000 0.986 171 N HN 0.382 nan 8.380 nan 0.000 0.428 172 L N 1.611 122.908 121.223 0.124 0.000 2.072 172 L HA -0.052 4.289 4.340 0.002 0.000 0.205 172 L C 2.332 179.152 176.870 -0.084 0.000 1.079 172 L CA 1.587 56.461 54.840 0.056 0.000 0.752 172 L CB -0.859 41.220 42.059 0.033 0.000 0.906 172 L HN 0.177 nan 8.230 nan 0.000 0.436 173 Q N -0.635 119.104 119.800 -0.102 0.000 2.096 173 Q HA -0.197 4.145 4.340 0.002 0.000 0.204 173 Q C 1.980 177.799 176.000 -0.302 0.000 0.982 173 Q CA 1.947 57.659 55.803 -0.152 0.000 0.850 173 Q CB -0.497 28.179 28.738 -0.103 0.000 0.901 173 Q HN 0.624 nan 8.270 nan 0.000 0.422 174 G N 0.259 108.753 108.800 -0.510 0.000 2.418 174 G HA2 -0.212 3.749 3.960 0.002 0.000 0.217 174 G HA3 -0.212 3.749 3.960 0.002 0.000 0.217 174 G C 1.491 175.674 174.900 -1.194 0.000 1.158 174 G CA 0.908 45.244 45.100 -1.273 0.000 0.771 174 G HN 0.516 nan 8.290 nan 0.000 0.545 175 A N 0.482 122.918 122.820 -0.640 0.000 1.908 175 A HA -0.119 4.203 4.320 0.002 0.000 0.218 175 A C 2.337 179.852 177.584 -0.116 0.000 1.181 175 A CA 2.023 53.978 52.037 -0.138 0.000 0.627 175 A CB -0.437 18.585 19.000 0.037 0.000 0.818 175 A HN 0.456 nan 8.150 nan 0.000 0.445 176 Q N -0.946 118.762 119.800 -0.153 0.000 2.119 176 Q HA -0.101 4.240 4.340 0.002 0.000 0.201 176 Q C 2.356 178.297 176.000 -0.099 0.000 0.972 176 Q CA 1.370 57.108 55.803 -0.109 0.000 0.847 176 Q CB -0.119 28.558 28.738 -0.102 0.000 0.903 176 Q HN 0.622 nan 8.270 nan 0.000 0.433 177 R N -0.613 119.802 120.500 -0.140 0.000 2.092 177 R HA -0.152 4.189 4.340 0.002 0.000 0.231 177 R C 1.866 178.172 176.300 0.010 0.000 1.119 177 R CA 1.326 57.371 56.100 -0.092 0.000 0.970 177 R CB -0.257 29.957 30.300 -0.144 0.000 0.864 177 R HN 0.355 nan 8.270 nan 0.000 0.440 178 W N 1.291 122.457 121.300 -0.224 0.000 2.436 178 W HA 0.055 4.716 4.660 0.003 0.000 0.284 178 W C 1.858 178.360 176.519 -0.029 0.000 1.225 178 W CA 0.755 58.048 57.345 -0.087 0.000 1.271 178 W CB -0.384 29.060 29.460 -0.027 0.000 1.114 178 W HN 0.036 nan 8.180 nan 0.000 0.559 179 A N 0.433 123.189 122.820 -0.107 0.000 2.121 179 A HA -0.086 4.235 4.320 0.002 0.000 0.218 179 A C 1.402 178.924 177.584 -0.104 0.000 1.154 179 A CA 0.766 52.680 52.037 -0.206 0.000 0.679 179 A CB -0.536 18.362 19.000 -0.169 0.000 0.795 179 A HN 0.482 nan 8.150 nan 0.000 0.458 189 N N 1.967 120.517 118.700 -0.250 0.000 2.120 189 N HA -0.134 4.607 4.740 0.002 0.000 0.188 189 N C 1.506 176.772 175.510 -0.406 0.000 1.024 189 N CA 1.454 54.300 53.050 -0.340 0.000 0.852 189 N CB 0.017 38.369 38.487 -0.225 0.000 1.003 189 N HN 0.167 nan 8.380 nan 0.000 0.424 190 K N 1.064 121.252 120.400 -0.355 0.000 2.026 190 K HA -0.050 4.272 4.320 0.002 0.000 0.208 190 K C 2.115 178.271 176.600 -0.739 0.000 1.048 190 K CA 0.839 56.789 56.287 -0.562 0.000 0.929 190 K CB 0.052 32.058 32.500 -0.822 0.000 0.713 190 K HN 0.021 nan 8.250 nan 0.000 0.439 191 R N 0.153 120.298 120.500 -0.591 0.000 2.113 191 R HA -0.195 4.147 4.340 0.002 0.000 0.244 191 R C 2.349 178.625 176.300 -0.039 0.000 1.142 191 R CA 2.172 58.071 56.100 -0.335 0.000 0.953 191 R CB -0.566 29.583 30.300 -0.253 0.000 0.860 191 R HN 0.204 nan 8.270 nan 0.000 0.438 192 S N -0.637 114.978 115.700 -0.142 0.000 2.368 192 S HA -0.117 4.354 4.470 0.002 0.000 0.225 192 S C 1.728 176.322 174.600 -0.010 0.000 1.030 192 S CA 1.092 59.230 58.200 -0.104 0.000 0.999 192 S CB -0.282 62.764 63.200 -0.256 0.000 0.844 192 S HN 0.387 nan 8.310 nan 0.000 0.459 193 F N 0.580 120.512 119.950 -0.029 0.000 2.186 193 F HA 0.061 4.589 4.527 0.002 0.000 0.299 193 F C 1.955 177.884 175.800 0.214 0.000 1.090 193 F CA 0.267 58.288 58.000 0.035 0.000 1.307 193 F CB -0.862 38.125 39.000 -0.021 0.000 1.019 193 F HN 0.337 nan 8.300 nan 0.000 0.489 194 W N 0.301 121.764 121.300 0.272 0.000 2.378 194 W HA -0.048 4.613 4.660 0.003 0.000 0.313 194 W C 2.357 179.019 176.519 0.239 0.000 1.197 194 W CA 0.662 58.163 57.345 0.261 0.000 1.304 194 W CB -1.505 28.156 29.460 0.334 0.000 1.148 194 W HN 0.012 nan 8.180 nan 0.000 0.494 195 L N -0.060 121.447 121.223 0.474 0.000 2.042 195 L HA -0.250 4.091 4.340 0.002 0.000 0.210 195 L C 2.700 179.661 176.870 0.152 0.000 1.076 195 L CA 1.819 56.825 54.840 0.276 0.000 0.749 195 L CB -1.345 40.852 42.059 0.229 0.000 0.893 195 L HN -0.084 nan 8.230 nan 0.000 0.432 196 S N -0.357 115.424 115.700 0.135 0.000 2.368 196 S HA -0.202 4.269 4.470 0.002 0.000 0.225 196 S C 2.177 176.749 174.600 -0.047 0.000 1.030 196 S CA 1.261 59.473 58.200 0.021 0.000 0.999 196 S CB -0.169 63.058 63.200 0.044 0.000 0.844 196 S HN 0.433 nan 8.310 nan 0.000 0.459 197 A N 1.447 124.313 122.820 0.076 0.000 1.883 197 A HA 0.111 4.432 4.320 0.002 0.000 0.217 197 A C 2.475 180.169 177.584 0.183 0.000 1.186 197 A CA 2.058 54.179 52.037 0.140 0.000 0.624 197 A CB -1.460 17.705 19.000 0.275 0.000 0.822 197 A HN 0.766 nan 8.150 nan 0.000 0.444 198 A N 0.744 123.645 122.820 0.134 0.000 1.858 198 A HA -0.198 4.124 4.320 0.002 0.000 0.216 198 A C 2.281 179.891 177.584 0.043 0.000 1.190 198 A CA 1.948 54.034 52.037 0.082 0.000 0.617 198 A CB -0.589 18.446 19.000 0.058 0.000 0.827 198 A HN 0.712 nan 8.150 nan 0.000 0.443 199 R N -0.653 119.847 120.500 0.000 0.000 2.115 199 R HA -0.018 4.324 4.340 0.002 0.000 0.230 199 R C 1.932 178.211 176.300 -0.034 0.000 1.111 199 R CA 1.811 57.889 56.100 -0.037 0.000 0.976 199 R CB -0.669 29.595 30.300 -0.061 0.000 0.870 199 R HN 0.338 nan 8.270 nan 0.000 0.445 200 S N 1.382 116.987 115.700 -0.158 0.000 2.371 200 S HA 0.006 4.478 4.470 0.002 0.000 0.224 200 S C 2.186 176.945 174.600 0.264 0.000 1.029 200 S CA 1.011 59.007 58.200 -0.340 0.000 0.978 200 S CB -0.103 62.467 63.200 -1.050 0.000 0.833 200 S HN 0.576 nan 8.310 nan 0.000 0.466 201 A N 1.541 124.561 122.820 0.334 0.000 1.933 201 A HA -0.018 4.303 4.320 0.002 0.000 0.218 201 A C 2.088 179.750 177.584 0.130 0.000 1.175 201 A CA 1.145 53.308 52.037 0.209 0.000 0.628 201 A CB -0.721 18.283 19.000 0.007 0.000 0.814 201 A HN 0.451 nan 8.150 nan 0.000 0.444 202 L N -2.046 119.238 121.223 0.102 0.000 2.056 202 L HA -0.135 4.207 4.340 0.002 0.000 0.207 202 L C 2.470 179.398 176.870 0.098 0.000 1.078 202 L CA 1.619 56.489 54.840 0.050 0.000 0.749 202 L CB -0.639 41.408 42.059 -0.020 0.000 0.901 202 L HN 0.525 nan 8.230 nan 0.000 0.433 203 F N 1.493 121.481 119.950 0.064 0.000 2.095 203 F HA -0.270 4.259 4.527 0.002 0.000 0.298 203 F C 2.337 178.255 175.800 0.196 0.000 1.104 203 F CA 1.818 59.897 58.000 0.133 0.000 1.232 203 F CB -0.319 38.850 39.000 0.281 0.000 0.987 203 F HN 0.081 nan 8.300 nan 0.000 0.475 204 N N 0.527 119.441 118.700 0.358 0.000 2.104 204 N HA -0.249 4.492 4.740 0.002 0.000 0.190 204 N C 1.855 177.377 175.510 0.019 0.000 1.024 204 N CA 1.600 54.801 53.050 0.253 0.000 0.853 204 N CB -0.668 37.981 38.487 0.269 0.000 1.008 204 N HN 0.599 nan 8.380 nan 0.000 0.424 205 Q N 0.229 120.019 119.800 -0.018 0.000 2.079 205 Q HA 0.012 4.353 4.340 0.002 0.000 0.200 205 Q C 1.894 177.864 176.000 -0.049 0.000 0.974 205 Q CA 1.095 56.867 55.803 -0.052 0.000 0.840 205 Q CB -0.043 28.666 28.738 -0.049 0.000 0.898 205 Q HN 0.368 nan 8.270 nan 0.000 0.430 206 I N -0.296 120.227 120.570 -0.079 0.000 2.353 206 I HA -0.217 3.954 4.170 0.002 0.000 0.248 206 I C 2.108 178.191 176.117 -0.056 0.000 1.119 206 I CA 0.514 61.791 61.300 -0.039 0.000 1.417 206 I CB -0.086 37.887 38.000 -0.044 0.000 1.078 206 I HN 0.095 nan 8.210 nan 0.000 0.421 207 V N 1.171 120.938 119.914 -0.245 0.000 2.287 207 V HA -0.323 3.798 4.120 0.002 0.000 0.248 207 V C 2.756 178.825 176.094 -0.042 0.000 1.053 207 V CA 2.077 64.234 62.300 -0.239 0.000 1.027 207 V CB -1.089 30.471 31.823 -0.439 0.000 0.646 207 V HN 0.504 nan 8.190 nan 0.000 0.447 208 A N -0.641 122.220 122.820 0.069 0.000 1.940 208 A HA -0.215 4.106 4.320 0.002 0.000 0.219 208 A C 2.218 179.827 177.584 0.041 0.000 1.176 208 A CA 1.726 53.805 52.037 0.071 0.000 0.631 208 A CB -0.380 18.614 19.000 -0.011 0.000 0.814 208 A HN 0.540 nan 8.150 nan 0.000 0.446 209 E N -0.618 119.618 120.200 0.061 0.000 2.072 209 E HA -0.148 4.204 4.350 0.002 0.000 0.190 209 E C 2.153 178.911 176.600 0.263 0.000 0.982 209 E CA 1.095 57.576 56.400 0.135 0.000 0.803 209 E CB -0.266 29.482 29.700 0.081 0.000 0.755 209 E HN 0.625 nan 8.360 nan 0.000 0.453 210 R N 0.719 121.345 120.500 0.209 0.000 2.115 210 R HA -0.011 4.330 4.340 0.002 0.000 0.230 210 R C 2.307 178.572 176.300 -0.059 0.000 1.111 210 R CA 0.577 56.675 56.100 -0.004 0.000 0.976 210 R CB -0.216 30.008 30.300 -0.127 0.000 0.870 210 R HN 0.104 nan 8.270 nan 0.000 0.445 211 L N 0.246 121.448 121.223 -0.036 0.000 2.465 211 L HA -0.068 4.274 4.340 0.002 0.000 0.224 211 L C 1.647 178.506 176.870 -0.019 0.000 1.145 211 L CA 1.027 55.836 54.840 -0.052 0.000 0.834 211 L CB -0.119 41.906 42.059 -0.057 0.000 0.944 211 L HN 0.154 nan 8.230 nan 0.000 0.451 212 K N 0.125 120.535 120.400 0.017 0.000 2.418 212 K HA 0.008 4.330 4.320 0.002 0.000 0.195 212 K C 0.455 177.067 176.600 0.020 0.000 1.035 212 K CA 0.205 56.508 56.287 0.027 0.000 1.003 212 K CB 0.136 32.667 32.500 0.051 0.000 0.793 212 K HN 0.283 nan 8.250 nan 0.000 0.494 213 K N 0.462 120.861 120.400 -0.000 0.000 2.276 213 K HA 0.061 4.382 4.320 0.002 0.000 0.259 213 K C 1.206 177.790 176.600 -0.027 0.000 1.001 213 K CA -0.095 56.179 56.287 -0.023 0.000 0.927 213 K CB 0.671 33.120 32.500 -0.085 0.000 0.969 213 K HN -0.051 nan 8.250 nan 0.000 0.490 214 A N 1.395 124.202 122.820 -0.022 0.000 1.908 214 A HA -0.153 4.168 4.320 0.002 0.000 0.218 214 A C 0.709 178.278 177.584 -0.026 0.000 1.181 214 A CA 1.664 53.690 52.037 -0.018 0.000 0.627 214 A CB -0.119 18.874 19.000 -0.013 0.000 0.818 214 A HN 0.751 nan 8.150 nan 0.000 0.445 215 D N -0.526 119.851 120.400 -0.037 0.000 2.446 215 D HA 0.313 4.955 4.640 0.002 0.000 0.251 215 D C 1.076 177.341 176.300 -0.059 0.000 1.137 215 D CA 0.186 54.163 54.000 -0.039 0.000 0.890 215 D CB 1.328 42.110 40.800 -0.031 0.000 1.071 215 D HN 0.165 nan 8.370 nan 0.000 0.528 216 V N 2.085 121.961 119.914 -0.063 0.000 2.720 216 V HA -0.037 4.084 4.120 0.002 0.000 0.256 216 V C 0.942 176.985 176.094 -0.085 0.000 1.082 216 V CA 1.136 63.384 62.300 -0.087 0.000 1.101 216 V CB -0.370 31.397 31.823 -0.092 0.000 0.693 216 V HN 0.395 nan 8.190 nan 0.000 0.479 217 N N 0.523 119.191 118.700 -0.054 0.000 2.251 217 N HA 0.113 4.854 4.740 0.002 0.000 0.217 217 N C 0.555 176.041 175.510 -0.039 0.000 1.124 217 N CA 0.086 53.113 53.050 -0.038 0.000 0.843 217 N CB 0.292 38.779 38.487 0.000 0.000 1.024 217 N HN 0.699 nan 8.380 nan 0.000 0.501 218 Q N 1.472 121.238 119.800 -0.056 0.000 2.271 218 Q HA 0.103 4.445 4.340 0.002 0.000 0.273 218 Q C -0.513 175.449 176.000 -0.064 0.000 1.051 218 Q CA -0.001 55.771 55.803 -0.051 0.000 0.901 218 Q CB 0.805 29.509 28.738 -0.058 0.000 1.174 218 Q HN -0.076 nan 8.270 nan 0.000 0.385 219 V N 5.650 125.540 119.914 -0.041 0.000 2.508 219 V HA 0.154 4.275 4.120 0.002 0.000 0.281 219 V C 0.418 176.489 176.094 -0.039 0.000 1.041 219 V CA -0.234 62.042 62.300 -0.041 0.000 1.016 219 V CB 0.704 32.519 31.823 -0.014 0.000 0.984 219 V HN 0.632 nan 8.190 nan 0.000 0.478 220 V N 1.619 121.502 119.914 -0.052 0.000 2.994 220 V HA 0.647 4.769 4.120 0.002 0.000 0.318 220 V C -0.102 175.985 176.094 -0.010 0.000 1.085 220 V CA -1.035 61.245 62.300 -0.034 0.000 0.998 220 V CB 1.874 33.665 31.823 -0.054 0.000 1.063 220 V HN 0.760 nan 8.190 nan 0.000 0.447 221 D N 1.401 121.805 120.400 0.006 0.000 2.458 221 D HA 0.434 5.075 4.640 0.002 0.000 0.243 221 D C 1.270 177.587 176.300 0.029 0.000 1.146 221 D CA 2.007 56.022 54.000 0.025 0.000 0.877 221 D CB 0.715 41.532 40.800 0.027 0.000 1.176 221 D HN 1.592 nan 8.370 nan 0.000 0.461 222 G N 3.225 112.051 108.800 0.044 0.000 2.205 222 G HA2 -0.266 3.695 3.960 0.002 0.000 0.261 222 G HA3 -0.266 3.695 3.960 0.002 0.000 0.261 222 G C 0.305 175.225 174.900 0.033 0.000 0.980 222 G CA 0.182 45.313 45.100 0.052 0.000 0.632 222 G HN 0.657 nan 8.290 nan 0.000 0.533 223 D N 0.986 121.388 120.400 0.003 0.000 2.419 223 D HA 0.489 5.131 4.640 0.002 0.000 0.236 223 D C 0.708 176.975 176.300 -0.054 0.000 1.165 223 D CA 1.132 55.109 54.000 -0.039 0.000 0.882 223 D CB 1.020 41.782 40.800 -0.064 0.000 1.201 223 D HN 0.791 nan 8.370 nan 0.000 0.443 224 A N 3.212 125.963 122.820 -0.116 0.000 2.253 224 A HA 0.482 4.803 4.320 0.002 0.000 0.316 224 A C -0.291 177.190 177.584 -0.173 0.000 1.327 224 A CA -0.597 51.347 52.037 -0.156 0.000 0.917 224 A CB 0.164 18.861 19.000 -0.506 0.000 1.162 224 A HN 0.481 nan 8.150 nan 0.000 0.535 225 L N 2.525 123.608 121.223 -0.233 0.000 2.282 225 L HA 0.462 4.803 4.340 0.002 0.000 0.288 225 L C 0.335 177.110 176.870 -0.159 0.000 1.033 225 L CA -0.334 54.336 54.840 -0.284 0.000 0.807 225 L CB 1.559 43.316 42.059 -0.502 0.000 1.209 225 L HN 0.854 nan 8.230 nan 0.000 0.423 226 Q N 2.846 122.648 119.800 0.003 0.000 2.274 226 Q HA 0.477 4.819 4.340 0.002 0.000 0.260 226 Q C -1.081 175.002 176.000 0.138 0.000 0.974 226 Q CA -0.947 54.941 55.803 0.141 0.000 0.876 226 Q CB 1.898 30.724 28.738 0.147 0.000 1.297 226 Q HN 0.497 nan 8.270 nan 0.000 0.446 227 L N 2.733 124.072 121.223 0.193 0.000 2.490 227 L HA 0.179 4.520 4.340 0.002 0.000 0.274 227 L C 0.182 177.140 176.870 0.148 0.000 1.201 227 L CA 0.283 55.230 54.840 0.178 0.000 0.869 227 L CB 0.607 42.774 42.059 0.181 0.000 1.123 227 L HN 0.729 nan 8.230 nan 0.000 0.484 228 A N 3.099 126.002 122.820 0.139 0.000 2.548 228 A HA 0.419 4.741 4.320 0.002 0.000 0.247 228 A C 1.316 178.977 177.584 0.128 0.000 1.067 228 A CA 0.452 52.573 52.037 0.140 0.000 0.757 228 A CB -0.536 18.546 19.000 0.138 0.000 0.996 228 A HN 1.199 nan 8.150 nan 0.000 0.504 229 G N 1.974 110.857 108.800 0.139 0.000 2.176 229 G HA2 -0.225 3.737 3.960 0.002 0.000 0.253 229 G HA3 -0.225 3.737 3.960 0.002 0.000 0.253 229 G C 0.193 175.171 174.900 0.131 0.000 0.979 229 G CA 0.703 45.887 45.100 0.139 0.000 0.641 229 G HN 1.708 nan 8.290 nan 0.000 0.530 230 R N -2.467 118.109 120.500 0.127 0.000 2.781 230 R HA 0.691 5.033 4.340 0.002 0.000 0.268 230 R C 1.194 177.576 176.300 0.137 0.000 1.047 230 R CA -0.259 55.914 56.100 0.122 0.000 0.925 230 R CB 0.309 30.672 30.300 0.105 0.000 1.246 230 R HN 0.492 nan 8.270 nan 0.000 0.456 231 G N 0.165 109.045 108.800 0.134 0.000 2.494 231 G HA2 -0.020 3.941 3.960 0.002 0.000 0.216 231 G HA3 -0.020 3.941 3.960 0.002 0.000 0.216 231 G C -0.058 174.974 174.900 0.219 0.000 1.140 231 G CA -0.064 45.138 45.100 0.169 0.000 0.801 231 G HN 0.451 nan 8.290 nan 0.000 0.536 232 S N 1.248 117.035 115.700 0.145 0.000 2.560 232 S HA 0.379 4.850 4.470 0.002 0.000 0.284 232 S C -0.369 174.361 174.600 0.216 0.000 1.327 232 S CA -0.108 58.146 58.200 0.090 0.000 1.055 232 S CB 0.226 63.463 63.200 0.062 0.000 0.868 232 S HN 0.501 nan 8.310 nan 0.000 0.506 233 W N 2.604 123.985 121.300 0.135 0.000 3.118 233 W HA 0.675 5.336 4.660 0.002 0.000 0.328 233 W C -1.898 174.723 176.519 0.169 0.000 1.239 233 W CA -1.497 55.897 57.345 0.083 0.000 1.176 233 W CB 0.504 29.963 29.460 -0.002 0.000 1.433 233 W HN 0.600 nan 8.180 nan 0.000 0.562 234 F N -0.597 119.586 119.950 0.388 0.000 2.715 234 F HA 0.801 5.329 4.527 0.002 0.000 0.318 234 F C -1.708 174.306 175.800 0.356 0.000 1.141 234 F CA -1.798 56.357 58.000 0.258 0.000 0.950 234 F CB 0.634 39.687 39.000 0.088 0.000 1.374 234 F HN 0.081 nan 8.300 nan 0.000 0.477 235 V N 2.317 122.482 119.914 0.419 0.000 2.394 235 V HA 0.672 4.793 4.120 0.002 0.000 0.282 235 V C 0.444 176.682 176.094 0.239 0.000 1.031 235 V CA -0.617 61.842 62.300 0.265 0.000 0.881 235 V CB 0.794 32.779 31.823 0.271 0.000 0.982 235 V HN 1.101 nan 8.190 nan 0.000 0.451 236 A N 4.573 127.457 122.820 0.107 0.000 2.498 236 A HA 0.570 4.891 4.320 0.002 0.000 0.239 236 A C 0.634 178.289 177.584 0.119 0.000 1.068 236 A CA 0.354 52.463 52.037 0.121 0.000 0.766 236 A CB 0.089 19.117 19.000 0.047 0.000 1.003 236 A HN 1.015 nan 8.150 nan 0.000 0.497 237 T N -1.263 113.364 114.554 0.121 0.000 2.916 237 T HA 0.499 4.850 4.350 0.002 0.000 0.292 237 T C 0.975 175.716 174.700 0.068 0.000 1.064 237 T CA 0.115 62.268 62.100 0.088 0.000 1.011 237 T CB 1.238 70.159 68.868 0.088 0.000 1.152 237 T HN 0.377 nan 8.240 nan 0.000 0.510 238 T N 0.789 115.374 114.554 0.051 0.000 2.746 238 T HA -0.073 4.278 4.350 0.002 0.000 0.267 238 T C 1.722 176.446 174.700 0.039 0.000 1.039 238 T CA 1.285 63.409 62.100 0.040 0.000 1.142 238 T CB -0.328 68.559 68.868 0.032 0.000 0.866 238 T HN 0.635 nan 8.240 nan 0.000 0.444 239 E N 1.108 121.332 120.200 0.040 0.000 2.268 239 E HA -0.043 4.308 4.350 0.002 0.000 0.195 239 E C 1.740 178.364 176.600 0.041 0.000 0.995 239 E CA 0.684 57.106 56.400 0.036 0.000 0.836 239 E CB -0.050 29.669 29.700 0.031 0.000 0.763 239 E HN 0.531 nan 8.360 nan 0.000 0.491 240 E N 0.186 120.420 120.200 0.056 0.000 2.444 240 E HA 0.092 4.443 4.350 0.002 0.000 0.191 240 E C 1.848 178.490 176.600 0.070 0.000 1.041 240 E CA -0.200 56.239 56.400 0.067 0.000 0.883 240 E CB 0.328 30.084 29.700 0.092 0.000 1.024 240 E HN 0.253 nan 8.360 nan 0.000 0.470 241 L N 0.399 121.655 121.223 0.055 0.000 2.027 241 L HA -0.118 4.223 4.340 0.002 0.000 0.206 241 L C 2.356 179.251 176.870 0.042 0.000 1.074 241 L CA 1.257 56.126 54.840 0.048 0.000 0.745 241 L CB -0.462 41.618 42.059 0.034 0.000 0.898 241 L HN 0.107 nan 8.230 nan 0.000 0.433 242 A N -0.100 122.741 122.820 0.035 0.000 1.908 242 A HA -0.281 4.041 4.320 0.002 0.000 0.218 242 A C 2.111 179.717 177.584 0.037 0.000 1.181 242 A CA 2.022 54.077 52.037 0.030 0.000 0.627 242 A CB -0.491 18.524 19.000 0.024 0.000 0.818 242 A HN 0.410 nan 8.150 nan 0.000 0.445 243 E N 0.267 120.494 120.200 0.044 0.000 2.077 243 E HA -0.122 4.229 4.350 0.002 0.000 0.193 243 E C 1.839 178.481 176.600 0.071 0.000 0.989 243 E CA 1.368 57.799 56.400 0.052 0.000 0.800 243 E CB -0.439 29.291 29.700 0.051 0.000 0.746 243 E HN 0.600 nan 8.360 nan 0.000 0.452 244 L N 0.075 121.350 121.223 0.087 0.000 2.056 244 L HA -0.162 4.180 4.340 0.002 0.000 0.207 244 L C 2.669 179.581 176.870 0.071 0.000 1.078 244 L CA 1.290 56.195 54.840 0.109 0.000 0.749 244 L CB -0.522 41.613 42.059 0.127 0.000 0.901 244 L HN 0.222 nan 8.230 nan 0.000 0.433 245 Q N 0.613 120.442 119.800 0.049 0.000 2.077 245 Q HA -0.259 4.083 4.340 0.002 0.000 0.206 245 Q C 2.295 178.315 176.000 0.035 0.000 0.989 245 Q CA 1.784 57.607 55.803 0.033 0.000 0.853 245 Q CB -0.263 28.489 28.738 0.023 0.000 0.907 245 Q HN 0.201 nan 8.270 nan 0.000 0.418 246 R N -0.241 120.281 120.500 0.037 0.000 2.083 246 R HA -0.161 4.181 4.340 0.002 0.000 0.237 246 R C 2.218 178.542 176.300 0.040 0.000 1.137 246 R CA 1.898 58.018 56.100 0.033 0.000 0.951 246 R CB -0.127 30.192 30.300 0.032 0.000 0.851 246 R HN 0.248 nan 8.270 nan 0.000 0.434 247 R N -0.357 120.177 120.500 0.057 0.000 2.096 247 R HA -0.079 4.262 4.340 0.002 0.000 0.235 247 R C 2.342 178.682 176.300 0.066 0.000 1.127 247 R CA 1.421 57.562 56.100 0.069 0.000 0.968 247 R CB -0.278 30.084 30.300 0.103 0.000 0.861 247 R HN 0.092 nan 8.270 nan 0.000 0.440 248 V N 1.776 121.727 119.914 0.063 0.000 2.295 248 V HA -0.269 3.852 4.120 0.002 0.000 0.246 248 V C 1.675 177.803 176.094 0.057 0.000 1.049 248 V CA 1.823 64.161 62.300 0.063 0.000 1.024 248 V CB -0.519 31.331 31.823 0.045 0.000 0.648 248 V HN 0.354 nan 8.190 nan 0.000 0.447 249 N N 0.416 119.137 118.700 0.036 0.000 2.149 249 N HA -0.151 4.590 4.740 0.002 0.000 0.188 249 N C 1.350 176.858 175.510 -0.003 0.000 1.019 249 N CA 1.485 54.547 53.050 0.020 0.000 0.857 249 N CB -0.435 38.061 38.487 0.015 0.000 0.997 249 N HN 0.460 nan 8.380 nan 0.000 0.426 250 D N 0.556 120.958 120.400 0.003 0.000 2.349 250 D HA 0.030 4.671 4.640 0.002 0.000 0.224 250 D C 0.209 176.490 176.300 -0.032 0.000 1.029 250 D CA 0.196 54.188 54.000 -0.014 0.000 0.879 250 D CB 0.027 40.831 40.800 0.006 0.000 0.906 250 D HN 0.265 nan 8.370 nan 0.000 0.528 251 K N -0.544 119.845 120.400 -0.020 0.000 3.209 251 K HA -0.252 4.070 4.320 0.002 0.000 0.289 251 K C 0.649 177.289 176.600 0.066 0.000 1.191 251 K CA 0.703 56.986 56.287 -0.007 0.000 0.851 251 K CB -1.515 30.819 32.500 -0.278 0.000 1.242 251 K HN 0.310 nan 8.250 nan 0.000 0.480 252 E N 0.303 120.545 120.200 0.071 0.000 2.170 252 E HA 0.073 4.424 4.350 0.002 0.000 0.191 252 E C 0.856 177.529 176.600 0.122 0.000 0.981 252 E CA 0.622 57.076 56.400 0.090 0.000 0.830 252 E CB 0.210 29.957 29.700 0.079 0.000 0.775 252 E HN 0.306 nan 8.360 nan 0.000 0.470 256 T N 1.620 116.124 114.554 -0.084 0.000 2.950 256 T HA 0.950 5.301 4.350 0.002 0.000 0.288 256 T C -0.403 174.272 174.700 -0.040 0.000 1.035 256 T CA -0.700 61.365 62.100 -0.057 0.000 1.028 256 T CB 2.228 71.016 68.868 -0.133 0.000 1.109 256 T HN 0.795 nan 8.240 nan 0.000 0.514 257 A N 0.706 123.565 122.820 0.065 0.000 2.401 257 A HA 0.874 5.196 4.320 0.002 0.000 0.310 257 A C 0.269 177.944 177.584 0.152 0.000 1.075 257 A CA -0.823 51.240 52.037 0.044 0.000 0.746 257 A CB 0.931 19.822 19.000 -0.181 0.000 1.277 257 A HN 1.500 nan 8.150 nan 0.000 0.425 258 A N 0.954 123.799 122.820 0.041 0.000 2.511 258 A HA 0.486 4.807 4.320 0.002 0.000 0.242 258 A C -0.224 177.354 177.584 -0.010 0.000 1.069 258 A CA 0.168 52.155 52.037 -0.084 0.000 0.763 258 A CB -0.406 18.403 19.000 -0.319 0.000 1.001 258 A HN 0.831 nan 8.150 nan 0.000 0.498 259 L N 5.031 126.204 121.223 -0.084 0.000 2.287 259 L HA 0.280 4.622 4.340 0.002 0.000 0.280 259 L C -2.126 174.543 176.870 -0.336 0.000 1.055 259 L CA -1.801 52.979 54.840 -0.099 0.000 0.863 259 L CB 1.077 43.115 42.059 -0.035 0.000 1.245 259 L HN 0.461 nan 8.230 nan 0.000 0.432 260 P HA 0.235 nan 4.420 nan 0.000 0.268 260 P C 0.234 177.361 177.300 -0.289 0.000 1.208 260 P CA 0.025 62.619 63.100 -0.844 0.000 0.777 260 P CB 0.999 32.253 31.700 -0.744 0.000 0.875 261 G N -0.033 108.714 108.800 -0.088 0.000 2.356 261 G HA2 0.375 4.336 3.960 0.002 0.000 0.281 261 G HA3 0.375 4.336 3.960 0.002 0.000 0.281 261 G C -0.934 174.072 174.900 0.177 0.000 1.246 261 G CA -0.340 44.793 45.100 0.056 0.000 0.889 261 G HN 0.541 nan 8.290 nan 0.000 0.486 262 S N -0.485 115.294 115.700 0.131 0.000 2.593 262 S HA 0.664 5.136 4.470 0.002 0.000 0.269 262 S C 1.052 175.753 174.600 0.168 0.000 1.334 262 S CA 1.074 59.358 58.200 0.140 0.000 1.015 262 S CB 0.888 64.143 63.200 0.093 0.000 0.912 262 S HN 2.740 nan 8.310 nan 0.000 0.541 263 G N 0.972 109.863 108.800 0.151 0.000 2.693 263 G HA2 -0.165 3.796 3.960 0.002 0.000 0.226 263 G HA3 -0.165 3.796 3.960 0.002 0.000 0.226 263 G C -0.882 174.142 174.900 0.206 0.000 1.354 263 G CA -0.427 44.765 45.100 0.153 0.000 0.873 263 G HN 0.916 nan 8.290 nan 0.000 0.562 264 E N -0.176 120.143 120.200 0.199 0.000 2.313 264 E HA 0.254 4.606 4.350 0.002 0.000 0.276 264 E C 0.535 177.349 176.600 0.357 0.000 1.031 264 E CA -0.523 56.006 56.400 0.214 0.000 0.857 264 E CB 0.661 30.464 29.700 0.171 0.000 1.040 264 E HN 0.449 nan 8.360 nan 0.000 0.408 265 W N 1.623 122.953 121.300 0.051 0.000 2.467 265 W HA 0.055 4.717 4.660 0.002 0.000 0.275 265 W C 1.565 178.057 176.519 -0.044 0.000 1.239 265 W CA 0.938 58.292 57.345 0.015 0.000 1.266 265 W CB -0.393 29.069 29.460 0.004 0.000 1.112 265 W HN 0.915 nan 8.180 nan 0.000 0.576 266 G N -1.088 107.845 108.800 0.221 0.000 2.307 266 G HA2 -0.268 3.694 3.960 0.002 0.000 0.210 266 G HA3 -0.268 3.694 3.960 0.002 0.000 0.210 266 G C 0.569 175.484 174.900 0.025 0.000 1.005 266 G CA 0.097 45.253 45.100 0.094 0.000 0.634 266 G HN 0.240 nan 8.290 nan 0.000 0.496 267 T N -0.028 114.538 114.554 0.020 0.000 2.813 267 T HA 0.642 4.993 4.350 0.002 0.000 0.297 267 T C -0.010 174.738 174.700 0.081 0.000 1.036 267 T CA 0.277 62.404 62.100 0.045 0.000 1.044 267 T CB 1.836 70.743 68.868 0.066 0.000 0.993 267 T HN 0.625 nan 8.240 nan 0.000 0.535 268 Q N 0.003 119.846 119.800 0.071 0.000 2.544 268 Q HA 0.574 4.915 4.340 0.002 0.000 0.291 268 Q C 0.077 176.105 176.000 0.045 0.000 1.068 268 Q CA -1.272 54.567 55.803 0.060 0.000 0.785 268 Q CB 2.432 31.217 28.738 0.079 0.000 1.481 268 Q HN 0.757 nan 8.270 nan 0.000 0.430 269 R N 0.655 121.175 120.500 0.032 0.000 3.750 269 R HA -0.363 3.978 4.340 0.002 0.000 0.495 269 R C 1.419 177.740 176.300 0.035 0.000 0.241 269 R CA 1.979 58.096 56.100 0.028 0.000 1.551 269 R CB -0.990 29.330 30.300 0.033 0.000 0.956 269 R HN 0.946 nan 8.270 nan 0.000 0.584 270 E N 0.900 121.123 120.200 0.039 0.000 2.106 270 E HA -0.117 4.235 4.350 0.002 0.000 0.192 270 E C 1.870 178.518 176.600 0.080 0.000 0.984 270 E CA 1.322 57.753 56.400 0.051 0.000 0.806 270 E CB -0.066 29.657 29.700 0.039 0.000 0.750 270 E HN 0.544 nan 8.360 nan 0.000 0.458 271 A N 1.161 124.018 122.820 0.061 0.000 1.930 271 A HA -0.086 4.235 4.320 0.002 0.000 0.217 271 A C 2.154 179.820 177.584 0.135 0.000 1.175 271 A CA 1.155 53.238 52.037 0.076 0.000 0.627 271 A CB -0.564 18.450 19.000 0.024 0.000 0.815 271 A HN 0.399 nan 8.150 nan 0.000 0.443 272 L N -0.229 121.048 121.223 0.091 0.000 2.056 272 L HA 0.023 4.365 4.340 0.002 0.000 0.207 272 L C 2.605 179.504 176.870 0.048 0.000 1.078 272 L CA 2.110 56.994 54.840 0.073 0.000 0.749 272 L CB -0.772 41.293 42.059 0.009 0.000 0.901 272 L HN 0.310 nan 8.230 nan 0.000 0.433 273 A N -0.653 122.192 122.820 0.042 0.000 1.908 273 A HA -0.296 4.025 4.320 0.002 0.000 0.218 273 A C 2.294 179.913 177.584 0.058 0.000 1.181 273 A CA 2.067 54.117 52.037 0.021 0.000 0.627 273 A CB -1.295 17.721 19.000 0.026 0.000 0.818 273 A HN 0.588 nan 8.150 nan 0.000 0.445 274 F N 0.873 120.826 119.950 0.004 0.000 2.102 274 F HA -0.152 4.376 4.527 0.002 0.000 0.298 274 F C 2.235 178.062 175.800 0.046 0.000 1.105 274 F CA 2.204 60.213 58.000 0.015 0.000 1.239 274 F CB -0.240 38.764 39.000 0.007 0.000 0.991 274 F HN 0.364 nan 8.300 nan 0.000 0.474 275 E N -0.319 120.061 120.200 0.301 0.000 2.106 275 E HA -0.243 4.109 4.350 0.002 0.000 0.192 275 E C 2.178 178.946 176.600 0.279 0.000 0.984 275 E CA 1.348 57.944 56.400 0.327 0.000 0.806 275 E CB -0.251 29.733 29.700 0.474 0.000 0.750 275 E HN 0.614 nan 8.360 nan 0.000 0.458 276 Q N 0.367 120.237 119.800 0.118 0.000 2.050 276 Q HA -0.135 4.206 4.340 0.002 0.000 0.202 276 Q C 2.257 178.244 176.000 -0.023 0.000 0.980 276 Q CA 1.440 57.236 55.803 -0.011 0.000 0.840 276 Q CB -0.190 28.429 28.738 -0.198 0.000 0.898 276 Q HN 0.224 nan 8.270 nan 0.000 0.424 277 A N 0.913 123.667 122.820 -0.109 0.000 1.972 277 A HA -0.110 4.212 4.320 0.002 0.000 0.219 277 A C 2.232 179.695 177.584 -0.202 0.000 1.169 277 A CA 1.499 53.439 52.037 -0.161 0.000 0.635 277 A CB -0.675 18.203 19.000 -0.204 0.000 0.810 277 A HN 0.405 nan 8.150 nan 0.000 0.446 278 A N -0.357 122.298 122.820 -0.275 0.000 2.015 278 A HA 0.114 4.435 4.320 0.002 0.000 0.219 278 A C 1.632 179.160 177.584 -0.093 0.000 1.163 278 A CA 1.732 53.617 52.037 -0.253 0.000 0.646 278 A CB -0.591 18.240 19.000 -0.282 0.000 0.806 278 A HN 1.192 nan 8.150 nan 0.000 0.448 279 V N -4.792 115.115 119.914 -0.012 0.000 2.988 279 V HA 0.665 4.786 4.120 0.002 0.000 0.356 279 V C 1.359 177.477 176.094 0.039 0.000 1.380 279 V CA 0.163 62.480 62.300 0.027 0.000 1.184 279 V CB -0.621 31.247 31.823 0.075 0.000 1.204 279 V HN 0.365 nan 8.190 nan 0.000 0.530 280 A N 1.058 123.877 122.820 -0.001 0.000 2.015 280 A HA 0.223 4.544 4.320 0.002 0.000 0.219 280 A C 2.249 179.827 177.584 -0.011 0.000 1.163 280 A CA 1.858 53.890 52.037 -0.007 0.000 0.646 280 A CB -0.334 18.642 19.000 -0.040 0.000 0.806 280 A HN 1.136 nan 8.150 nan 0.000 0.448 281 A N -0.600 122.208 122.820 -0.020 0.000 2.167 281 A HA 0.063 4.384 4.320 0.002 0.000 0.214 281 A C 1.014 178.588 177.584 -0.016 0.000 1.151 281 A CA 0.628 52.651 52.037 -0.022 0.000 0.735 281 A CB -0.068 18.913 19.000 -0.032 0.000 0.802 281 A HN 0.320 nan 8.150 nan 0.000 0.467 282 E N 0.685 120.883 120.200 -0.004 0.000 2.354 282 E HA 0.039 4.390 4.350 0.002 0.000 0.252 282 E C 1.288 177.895 176.600 0.011 0.000 1.330 282 E CA 0.617 57.016 56.400 -0.002 0.000 1.658 282 E CB -0.665 29.036 29.700 0.001 0.000 1.460 282 E HN 0.709 nan 8.360 nan 0.000 0.435 283 T N -2.288 112.268 114.554 0.004 0.000 2.833 283 T HA -0.171 4.181 4.350 0.002 0.000 0.269 283 T C 1.562 176.258 174.700 -0.008 0.000 1.054 283 T CA 1.046 63.150 62.100 0.007 0.000 1.135 283 T CB 0.056 68.921 68.868 -0.005 0.000 0.869 283 T HN 0.213 nan 8.240 nan 0.000 0.466 284 E N 1.010 121.195 120.200 -0.025 0.000 2.047 284 E HA 0.032 4.383 4.350 0.002 0.000 0.191 284 E C 2.278 178.839 176.600 -0.065 0.000 0.987 284 E CA 1.033 57.404 56.400 -0.048 0.000 0.799 284 E CB -0.293 29.375 29.700 -0.052 0.000 0.752 284 E HN 0.463 nan 8.360 nan 0.000 0.449 285 L N 0.896 122.089 121.223 -0.049 0.000 2.093 285 L HA -0.204 4.138 4.340 0.002 0.000 0.208 285 L C 2.564 179.414 176.870 -0.033 0.000 1.085 285 L CA 1.064 55.872 54.840 -0.053 0.000 0.755 285 L CB -0.320 41.719 42.059 -0.033 0.000 0.904 285 L HN 0.162 nan 8.230 nan 0.000 0.435 286 Q N -0.246 119.560 119.800 0.010 0.000 2.061 286 Q HA -0.221 4.120 4.340 0.002 0.000 0.204 286 Q C 2.427 178.447 176.000 0.034 0.000 0.984 286 Q CA 1.773 57.613 55.803 0.063 0.000 0.846 286 Q CB -0.261 28.559 28.738 0.137 0.000 0.902 286 Q HN 0.572 nan 8.270 nan 0.000 0.421 287 A N 0.826 123.642 122.820 -0.005 0.000 1.898 287 A HA -0.158 4.164 4.320 0.002 0.000 0.216 287 A C 2.050 179.587 177.584 -0.079 0.000 1.181 287 A CA 1.019 53.040 52.037 -0.027 0.000 0.620 287 A CB -0.633 18.344 19.000 -0.038 0.000 0.819 287 A HN 0.350 nan 8.150 nan 0.000 0.442 288 L N 0.025 121.162 121.223 -0.144 0.000 1.990 288 L HA -0.198 4.143 4.340 0.002 0.000 0.213 288 L C 2.288 179.040 176.870 -0.197 0.000 1.072 288 L CA 2.094 56.771 54.840 -0.272 0.000 0.755 288 L CB -0.693 41.143 42.059 -0.371 0.000 0.889 288 L HN 0.398 nan 8.230 nan 0.000 0.432 289 L N -1.681 119.479 121.223 -0.106 0.000 2.046 289 L HA -0.211 4.130 4.340 0.002 0.000 0.208 289 L C 2.425 179.293 176.870 -0.003 0.000 1.077 289 L CA 1.139 55.954 54.840 -0.041 0.000 0.747 289 L CB -0.661 41.391 42.059 -0.012 0.000 0.896 289 L HN 0.161 nan 8.230 nan 0.000 0.432 290 V N -0.374 119.550 119.914 0.015 0.000 2.295 290 V HA -0.288 3.833 4.120 0.002 0.000 0.246 290 V C 2.636 178.742 176.094 0.019 0.000 1.049 290 V CA 1.727 64.052 62.300 0.041 0.000 1.024 290 V CB -0.577 31.280 31.823 0.056 0.000 0.648 290 V HN 0.379 nan 8.190 nan 0.000 0.447 291 R N -0.117 120.376 120.500 -0.012 0.000 2.103 291 R HA -0.155 4.186 4.340 0.002 0.000 0.242 291 R C 1.936 178.240 176.300 0.007 0.000 1.142 291 R CA 1.401 57.493 56.100 -0.014 0.000 0.960 291 R CB -0.162 30.104 30.300 -0.057 0.000 0.858 291 R HN 0.480 nan 8.270 nan 0.000 0.439 292 E N 0.613 120.812 120.200 -0.003 0.000 2.445 292 E HA -0.014 4.337 4.350 0.002 0.000 0.189 292 E C -0.186 176.449 176.600 0.059 0.000 1.069 292 E CA 0.090 56.518 56.400 0.047 0.000 0.871 292 E CB 0.446 30.179 29.700 0.055 0.000 0.991 292 E HN 0.102 nan 8.360 nan 0.000 0.481 293 K N -0.232 120.197 120.400 0.047 0.000 3.077 293 K HA -0.139 4.182 4.320 0.002 0.000 0.264 293 K C -0.392 176.242 176.600 0.056 0.000 1.008 293 K CA 0.294 56.612 56.287 0.053 0.000 0.740 293 K CB -2.599 29.932 32.500 0.053 0.000 1.273 293 K HN -0.012 nan 8.250 nan 0.000 0.477 294 V N 1.295 121.241 119.914 0.053 0.000 2.339 294 V HA 0.079 4.201 4.120 0.002 0.000 0.261 294 V C 0.880 177.006 176.094 0.053 0.000 1.058 294 V CA -0.566 61.764 62.300 0.050 0.000 0.897 294 V CB 1.073 32.921 31.823 0.042 0.000 1.052 294 V HN 0.212 nan 8.190 nan 0.000 0.480 295 E N 4.211 124.448 120.200 0.061 0.000 2.415 295 E HA 0.352 4.703 4.350 0.002 0.000 0.263 295 E C 0.589 177.230 176.600 0.070 0.000 0.995 295 E CA 0.270 56.718 56.400 0.079 0.000 0.915 295 E CB 0.873 30.625 29.700 0.086 0.000 0.951 295 E HN 0.864 nan 8.360 nan 0.000 0.449 296 A N 3.232 126.104 122.820 0.086 0.000 2.507 296 A HA 0.482 4.803 4.320 0.002 0.000 0.235 296 A C 0.044 177.663 177.584 0.059 0.000 1.070 296 A CA 0.583 52.639 52.037 0.032 0.000 0.768 296 A CB 0.097 19.159 19.000 0.103 0.000 1.011 296 A HN 0.777 nan 8.150 nan 0.000 0.502 297 A N 1.575 124.395 122.820 0.000 0.000 2.567 297 A HA 0.850 5.171 4.320 0.002 0.000 0.289 297 A C -0.684 176.867 177.584 -0.056 0.000 1.177 297 A CA -0.843 51.216 52.037 0.036 0.000 0.694 297 A CB 1.037 20.071 19.000 0.056 0.000 1.292 297 A HN 0.729 nan 8.150 nan 0.000 0.425 298 R N 0.338 120.794 120.500 -0.074 0.000 2.711 298 R HA 0.718 5.059 4.340 0.002 0.000 0.284 298 R C -0.589 175.667 176.300 -0.075 0.000 0.968 298 R CA -0.621 55.370 56.100 -0.181 0.000 0.924 298 R CB 1.614 31.609 30.300 -0.509 0.000 1.162 298 R HN 0.833 nan 8.270 nan 0.000 0.465 299 R N 0.567 121.045 120.500 -0.037 0.000 2.584 299 R HA 0.575 4.916 4.340 0.002 0.000 0.276 299 R C -0.692 175.643 176.300 0.057 0.000 1.046 299 R CA -0.463 55.589 56.100 -0.080 0.000 0.906 299 R CB 1.861 31.908 30.300 -0.422 0.000 1.215 299 R HN 0.775 nan 8.270 nan 0.000 0.449 303 L N 1.007 121.966 121.223 -0.440 0.000 2.406 303 L HA 0.589 4.930 4.340 0.002 0.000 0.272 303 L C -1.771 174.934 176.870 -0.275 0.000 0.980 303 L CA 0.026 54.679 54.840 -0.313 0.000 0.831 303 L CB 1.504 43.458 42.059 -0.174 0.000 1.253 303 L HN 0.311 nan 8.230 nan 0.000 0.406 304 Y N 5.503 125.818 120.300 0.026 0.000 2.721 304 Y HA 0.514 5.065 4.550 0.002 0.000 0.328 304 Y C -2.131 173.816 175.900 0.078 0.000 1.003 304 Y CA -3.118 55.007 58.100 0.043 0.000 1.275 304 Y CB 0.281 38.776 38.460 0.059 0.000 1.097 304 Y HN 0.505 nan 8.280 nan 0.000 0.514 305 P HA 0.001 nan 4.420 nan 0.000 0.263 305 P C -0.315 177.148 177.300 0.271 0.000 1.195 305 P CA 0.118 63.304 63.100 0.145 0.000 0.762 305 P CB 0.655 32.276 31.700 -0.132 0.000 0.799 306 Q N 2.827 122.859 119.800 0.386 0.000 2.259 306 Q HA 0.110 4.451 4.340 0.002 0.000 0.249 306 Q C 0.552 176.733 176.000 0.302 0.000 0.914 306 Q CA -0.200 55.789 55.803 0.310 0.000 0.904 306 Q CB 0.736 29.632 28.738 0.264 0.000 1.213 306 Q HN 0.378 nan 8.270 nan 0.000 0.428 307 Q N 0.024 119.937 119.800 0.188 0.000 2.435 307 Q HA -0.226 4.116 4.340 0.002 0.000 0.312 307 Q C -0.411 175.729 176.000 0.233 0.000 1.333 307 Q CA 0.294 56.195 55.803 0.163 0.000 0.883 307 Q CB -1.914 26.895 28.738 0.119 0.000 1.170 307 Q HN 0.507 nan 8.270 nan 0.000 0.443 308 L N 0.670 122.057 121.223 0.273 0.000 2.477 308 L HA 0.323 4.665 4.340 0.002 0.000 0.272 308 L C 0.350 177.419 176.870 0.331 0.000 1.157 308 L CA 0.986 56.043 54.840 0.361 0.000 0.889 308 L CB 0.897 43.160 42.059 0.340 0.000 1.158 308 L HN 0.351 nan 8.230 nan 0.000 0.473 309 S N 4.695 120.608 115.700 0.355 0.000 2.607 309 S HA 0.898 5.370 4.470 0.002 0.000 0.273 309 S C -1.474 173.352 174.600 0.376 0.000 1.148 309 S CA -0.398 57.918 58.200 0.194 0.000 0.833 309 S CB 1.102 64.338 63.200 0.059 0.000 1.130 309 S HN 0.894 nan 8.310 nan 0.000 0.470 310 W N 1.174 122.495 121.300 0.034 0.000 3.153 310 W HA 0.753 5.414 4.660 0.002 0.000 0.316 310 W C -1.975 174.533 176.519 -0.018 0.000 1.255 310 W CA -0.591 56.734 57.345 -0.033 0.000 1.192 310 W CB 0.643 30.047 29.460 -0.093 0.000 1.400 310 W HN 0.802 nan 8.180 nan 0.000 0.568 311 N N 1.435 120.246 118.700 0.184 0.000 2.549 311 N HA 0.310 5.051 4.740 0.002 0.000 0.290 311 N C -2.045 173.521 175.510 0.094 0.000 1.122 311 N CA -0.634 52.519 53.050 0.171 0.000 0.885 311 N CB 1.007 39.624 38.487 0.217 0.000 1.455 311 N HN 0.572 nan 8.380 nan 0.000 0.521 312 W N 3.822 125.292 121.300 0.282 0.000 2.356 312 W HA 0.226 4.887 4.660 0.002 0.000 0.311 312 W C 0.543 177.247 176.519 0.309 0.000 1.328 312 W CA -0.535 56.935 57.345 0.209 0.000 1.251 312 W CB 0.303 29.868 29.460 0.174 0.000 1.280 312 W HN 0.573 nan 8.180 nan 0.000 0.524 313 W N 1.747 123.178 121.300 0.219 0.000 2.658 313 W HA 0.014 4.675 4.660 0.002 0.000 0.263 313 W C 0.275 176.895 176.519 0.169 0.000 1.274 313 W CA 0.305 57.742 57.345 0.153 0.000 1.343 313 W CB -0.917 28.596 29.460 0.088 0.000 1.106 313 W HN 0.276 nan 8.180 nan 0.000 0.615 314 D N -3.569 117.081 120.400 0.417 0.000 2.779 314 D HA -0.009 4.632 4.640 0.002 0.000 0.331 314 D C 0.280 176.754 176.300 0.290 0.000 1.331 314 D CA -0.540 53.633 54.000 0.288 0.000 0.866 314 D CB 0.341 41.272 40.800 0.217 0.000 1.409 314 D HN -0.384 nan 8.370 nan 0.000 0.486 315 D N -1.111 119.381 120.400 0.153 0.000 2.309 315 D HA -0.035 4.606 4.640 0.002 0.000 0.212 315 D C 1.443 177.820 176.300 0.127 0.000 0.968 315 D CA 1.537 55.571 54.000 0.056 0.000 0.882 315 D CB 0.316 41.115 40.800 -0.002 0.000 0.918 315 D HN 0.355 nan 8.370 nan 0.000 0.503 316 V N -3.235 116.801 119.914 0.203 0.000 3.166 316 V HA 0.347 4.468 4.120 0.002 0.000 0.332 316 V C -0.101 176.107 176.094 0.189 0.000 1.434 316 V CA -0.265 62.154 62.300 0.198 0.000 1.121 316 V CB 0.663 32.553 31.823 0.111 0.000 1.062 316 V HN -0.186 nan 8.190 nan 0.000 0.489 317 T N 0.781 115.471 114.554 0.227 0.000 2.937 317 T HA 0.677 5.028 4.350 0.002 0.000 0.297 317 T C -0.996 173.575 174.700 -0.215 0.000 0.991 317 T CA -0.355 61.732 62.100 -0.022 0.000 0.990 317 T CB 2.170 71.004 68.868 -0.057 0.000 0.991 317 T HN 0.266 nan 8.240 nan 0.000 0.440 318 V N 2.495 122.070 119.914 -0.565 0.000 2.656 318 V HA 0.603 4.724 4.120 0.002 0.000 0.307 318 V C -0.903 174.777 176.094 -0.690 0.000 1.051 318 V CA -0.774 60.995 62.300 -0.884 0.000 0.893 318 V CB 1.834 32.627 31.823 -1.717 0.000 0.999 318 V HN 0.954 nan 8.190 nan 0.000 0.426 319 E N 5.938 125.793 120.200 -0.575 0.000 2.109 319 E HA 0.515 4.866 4.350 0.002 0.000 0.278 319 E C -1.274 175.247 176.600 -0.131 0.000 0.954 319 E CA -0.536 55.664 56.400 -0.333 0.000 0.779 319 E CB 1.257 30.873 29.700 -0.140 0.000 1.093 319 E HN 0.687 nan 8.360 nan 0.000 0.401 320 I N 4.374 124.878 120.570 -0.110 0.000 2.441 320 I HA 0.439 4.610 4.170 0.002 0.000 0.295 320 I C 0.040 176.145 176.117 -0.020 0.000 0.994 320 I CA -0.670 60.645 61.300 0.026 0.000 1.144 320 I CB 1.651 39.675 38.000 0.040 0.000 1.314 320 I HN 0.372 nan 8.210 nan 0.000 0.445 321 R N 5.963 126.509 120.500 0.078 0.000 2.686 321 R HA 0.831 5.172 4.340 0.002 0.000 0.286 321 R C -1.459 174.927 176.300 0.143 0.000 0.969 321 R CA -0.697 55.377 56.100 -0.042 0.000 0.898 321 R CB 2.226 32.544 30.300 0.030 0.000 1.183 321 R HN 0.579 nan 8.270 nan 0.000 0.456 322 F N -1.269 118.791 119.950 0.184 0.000 2.842 322 F HA 0.499 5.028 4.527 0.002 0.000 0.319 322 F C -2.019 173.998 175.800 0.361 0.000 1.159 322 F CA -1.613 56.529 58.000 0.237 0.000 0.902 322 F CB 0.851 39.959 39.000 0.179 0.000 1.311 322 F HN 0.606 nan 8.300 nan 0.000 0.453 323 W N 3.636 125.202 121.300 0.444 0.000 2.702 323 W HA 0.843 5.504 4.660 0.002 0.000 0.331 323 W C -2.275 174.488 176.519 0.406 0.000 1.049 323 W CA -0.897 56.654 57.345 0.343 0.000 1.230 323 W CB 1.700 31.269 29.460 0.181 0.000 1.408 323 W HN 0.693 nan 8.180 nan 0.000 0.492 324 L N 7.151 128.376 121.223 0.002 0.000 2.354 324 L HA 0.587 4.928 4.340 0.002 0.000 0.264 324 L C -1.953 174.381 176.870 -0.894 0.000 1.008 324 L CA -2.411 52.352 54.840 -0.130 0.000 0.819 324 L CB 2.304 44.425 42.059 0.105 0.000 1.339 324 L HN 0.241 nan 8.230 nan 0.000 0.420 325 P HA 0.094 nan 4.420 nan 0.000 0.272 325 P C -0.684 176.457 177.300 -0.266 0.000 1.230 325 P CA -0.408 62.468 63.100 -0.372 0.000 0.788 325 P CB 0.645 32.370 31.700 0.042 0.000 0.949 326 A N 1.151 123.862 122.820 -0.183 0.000 2.567 326 A HA 0.380 4.702 4.320 0.002 0.000 0.240 326 A C 1.485 179.014 177.584 -0.092 0.000 1.053 326 A CA 0.907 52.871 52.037 -0.122 0.000 0.755 326 A CB -1.665 17.305 19.000 -0.051 0.000 0.978 326 A HN 0.906 nan 8.150 nan 0.000 0.507 327 G N 1.732 110.453 108.800 -0.131 0.000 2.175 327 G HA2 -0.175 3.786 3.960 0.002 0.000 0.244 327 G HA3 -0.175 3.786 3.960 0.002 0.000 0.244 327 G C 0.398 175.221 174.900 -0.129 0.000 0.982 327 G CA 0.357 45.398 45.100 -0.100 0.000 0.641 327 G HN 1.203 nan 8.290 nan 0.000 0.527 328 S N -0.330 115.273 115.700 -0.162 0.000 2.651 328 S HA 0.836 5.307 4.470 0.002 0.000 0.291 328 S C -0.700 173.816 174.600 -0.138 0.000 1.141 328 S CA -0.424 57.749 58.200 -0.044 0.000 1.027 328 S CB 1.201 64.378 63.200 -0.038 0.000 1.043 328 S HN 0.286 nan 8.310 nan 0.000 0.530 329 F N 0.756 120.693 119.950 -0.021 0.000 2.482 329 F HA 0.512 5.040 4.527 0.002 0.000 0.331 329 F C 1.108 176.855 175.800 -0.088 0.000 1.115 329 F CA -1.002 57.010 58.000 0.019 0.000 0.955 329 F CB 1.255 40.298 39.000 0.073 0.000 1.136 329 F HN 0.719 nan 8.300 nan 0.000 0.452 330 A N 1.283 124.033 122.820 -0.118 0.000 1.940 330 A HA -0.185 4.137 4.320 0.002 0.000 0.219 330 A C 2.201 179.813 177.584 0.046 0.000 1.176 330 A CA 2.358 54.251 52.037 -0.241 0.000 0.631 330 A CB -1.270 17.308 19.000 -0.704 0.000 0.814 330 A HN 0.854 nan 8.150 nan 0.000 0.446 331 T N -2.882 111.801 114.554 0.215 0.000 2.833 331 T HA -0.104 4.248 4.350 0.002 0.000 0.269 331 T C 1.895 176.703 174.700 0.179 0.000 1.054 331 T CA 1.743 63.977 62.100 0.224 0.000 1.135 331 T CB -0.544 68.476 68.868 0.254 0.000 0.869 331 T HN 0.284 nan 8.240 nan 0.000 0.466 332 S N 0.800 116.609 115.700 0.180 0.000 2.423 332 S HA 0.019 4.490 4.470 0.002 0.000 0.231 332 S C 2.107 176.717 174.600 0.016 0.000 1.014 332 S CA 0.780 59.057 58.200 0.128 0.000 0.965 332 S CB -0.390 62.895 63.200 0.142 0.000 0.785 332 S HN 0.436 nan 8.310 nan 0.000 0.495 333 V N 0.996 120.864 119.914 -0.077 0.000 2.346 333 V HA -0.056 4.065 4.120 0.002 0.000 0.244 333 V C 2.224 178.266 176.094 -0.087 0.000 1.037 333 V CA 1.171 63.353 62.300 -0.197 0.000 1.029 333 V CB -0.580 30.893 31.823 -0.583 0.000 0.663 333 V HN 0.336 nan 8.190 nan 0.000 0.454 334 V N 0.147 120.052 119.914 -0.015 0.000 2.626 334 V HA -0.201 3.920 4.120 0.002 0.000 0.252 334 V C 2.519 178.662 176.094 0.081 0.000 1.067 334 V CA 1.926 64.247 62.300 0.035 0.000 1.081 334 V CB -0.876 30.994 31.823 0.078 0.000 0.686 334 V HN 0.475 nan 8.190 nan 0.000 0.468 335 R N 0.380 120.948 120.500 0.114 0.000 2.105 335 R HA -0.173 4.169 4.340 0.002 0.000 0.239 335 R C 1.989 178.437 176.300 0.248 0.000 1.135 335 R CA 1.506 57.706 56.100 0.167 0.000 0.967 335 R CB -0.042 30.324 30.300 0.109 0.000 0.861 335 R HN 0.510 nan 8.270 nan 0.000 0.442 336 E N -0.010 120.299 120.200 0.182 0.000 2.502 336 E HA -0.054 4.297 4.350 0.002 0.000 0.194 336 E C 1.604 178.260 176.600 0.094 0.000 1.062 336 E CA 0.378 56.911 56.400 0.223 0.000 0.867 336 E CB 0.372 30.212 29.700 0.233 0.000 0.888 336 E HN 0.451 nan 8.360 nan 0.000 0.510 337 L N 0.032 121.281 121.223 0.044 0.000 2.349 337 L HA 0.255 4.597 4.340 0.002 0.000 0.200 337 L C 1.246 178.124 176.870 0.013 0.000 1.064 337 L CA 0.437 55.270 54.840 -0.011 0.000 0.821 337 L CB 0.188 42.217 42.059 -0.050 0.000 1.027 337 L HN 0.011 nan 8.230 nan 0.000 0.476 338 I N -4.164 116.431 120.570 0.041 0.000 2.894 338 I HA 0.440 4.612 4.170 0.002 0.000 0.302 338 I C -1.299 174.858 176.117 0.068 0.000 1.188 338 I CA -0.931 60.394 61.300 0.042 0.000 1.014 338 I CB 1.951 39.973 38.000 0.037 0.000 1.242 338 I HN -0.143 nan 8.210 nan 0.000 0.430 339 N N 3.100 121.831 118.700 0.050 0.000 2.422 339 N HA 0.282 5.023 4.740 0.002 0.000 0.264 339 N C 0.523 176.070 175.510 0.062 0.000 1.063 339 N CA -0.053 53.036 53.050 0.064 0.000 0.959 339 N CB 1.617 40.125 38.487 0.034 0.000 1.087 339 N HN 0.897 nan 8.380 nan 0.000 0.483 340 T N -2.448 112.153 114.554 0.078 0.000 2.975 340 T HA 0.054 4.405 4.350 0.002 0.000 0.257 340 T C 0.949 175.686 174.700 0.062 0.000 1.003 340 T CA -0.159 61.981 62.100 0.067 0.000 0.932 340 T CB 0.004 68.919 68.868 0.078 0.000 1.087 340 T HN 0.450 nan 8.240 nan 0.000 0.512 341 T N 0.000 114.600 114.554 0.076 0.000 3.816 341 T HA 0.000 4.351 4.350 0.002 0.000 0.228 341 T CA 0.000 62.144 62.100 0.073 0.000 1.349 341 T CB 0.000 68.900 68.868 0.054 0.000 0.612 341 T HN 0.000 nan 8.240 nan 0.000 0.658