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 2jad_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFIVTTG DATA SEQUENCE KLPVPWPTLV TTFXXXLQCF ARYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHcVY DATA SEQUENCE IVADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE cYQSALSKDP NEKRDHMVLL EFVTAAGITH GMHELYKSGS XXXXGMVSQE DATA SEQUENCE TIKHVKDLIA ENEIFVASKT YCPYSHAALN TLFEKLKVPR SKVLVLQLND DATA SEQUENCE MKEGADIQAA LYEINGQRTV PNIYINGKHI GGNDDLQELR ETGELEELLE DATA SEQUENCE PIL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.521 174.600 -0.132 0.000 1.055 2 S CA 0.000 58.122 58.200 -0.130 0.000 1.107 2 S CB 0.000 63.116 63.200 -0.140 0.000 0.593 3 K N 0.458 120.805 120.400 -0.089 0.000 2.328 3 K HA 0.772 5.092 4.320 0.000 0.000 0.246 3 K C 0.816 177.401 176.600 -0.025 0.000 0.955 3 K CA 0.594 56.845 56.287 -0.060 0.000 0.817 3 K CB 0.874 33.348 32.500 -0.043 0.000 1.208 3 K HN 1.045 nan 8.250 nan 0.000 0.432 4 G N 2.861 111.669 108.800 0.013 0.000 2.652 4 G HA2 -0.450 3.510 3.960 0.000 0.000 0.318 4 G HA3 -0.450 3.510 3.960 0.000 0.000 0.318 4 G C 0.731 175.738 174.900 0.178 0.000 1.295 4 G CA 0.995 46.134 45.100 0.065 0.000 0.999 4 G HN 0.882 nan 8.290 nan 0.000 0.548 5 E N 0.414 120.687 120.200 0.122 0.000 2.267 5 E HA -0.117 4.233 4.350 0.000 0.000 0.197 5 E C 1.958 178.685 176.600 0.211 0.000 0.998 5 E CA 1.598 58.118 56.400 0.200 0.000 0.830 5 E CB -0.310 29.416 29.700 0.044 0.000 0.751 5 E HN 0.759 nan 8.360 nan 0.000 0.491 6 E N 1.027 121.277 120.200 0.083 0.000 2.160 6 E HA -0.160 4.190 4.350 0.000 0.000 0.195 6 E C 2.083 178.667 176.600 -0.027 0.000 0.991 6 E CA 1.030 57.443 56.400 0.022 0.000 0.810 6 E CB -0.198 29.486 29.700 -0.027 0.000 0.742 6 E HN 0.447 nan 8.360 nan 0.000 0.466 7 L N -0.277 120.879 121.223 -0.113 0.000 2.549 7 L HA -0.083 4.257 4.340 0.000 0.000 0.229 7 L C 1.153 177.738 176.870 -0.474 0.000 1.158 7 L CA 0.580 55.159 54.840 -0.434 0.000 0.842 7 L CB -0.076 41.478 42.059 -0.840 0.000 0.952 7 L HN 0.070 nan 8.230 nan 0.000 0.452 8 F N -2.003 117.981 119.950 0.058 0.000 2.688 8 F HA 0.065 4.592 4.527 0.000 0.000 0.310 8 F C 2.281 178.158 175.800 0.129 0.000 1.098 8 F CA 0.196 58.272 58.000 0.127 0.000 1.228 8 F CB -0.568 38.462 39.000 0.051 0.000 1.042 8 F HN -0.012 nan 8.300 nan 0.000 0.557 9 T N -2.097 112.578 114.554 0.201 0.000 2.803 9 T HA 0.024 4.374 4.350 0.000 0.000 0.269 9 T C 1.384 176.181 174.700 0.163 0.000 1.052 9 T CA 1.194 63.387 62.100 0.155 0.000 1.136 9 T CB -0.530 68.392 68.868 0.090 0.000 0.864 9 T HN 0.244 nan 8.240 nan 0.000 0.467 10 G N 0.285 109.179 108.800 0.157 0.000 2.971 10 G HA2 0.556 4.516 3.960 0.000 0.000 0.235 10 G HA3 0.556 4.516 3.960 0.000 0.000 0.235 10 G C -1.014 174.004 174.900 0.197 0.000 1.351 10 G CA -0.757 44.435 45.100 0.153 0.000 1.039 10 G HN 0.238 nan 8.290 nan 0.000 0.563 11 V N 0.326 120.328 119.914 0.148 0.000 2.488 11 V HA 0.341 4.461 4.120 0.000 0.000 0.277 11 V C -0.040 176.138 176.094 0.140 0.000 1.046 11 V CA -0.226 62.155 62.300 0.135 0.000 0.986 11 V CB 0.981 32.844 31.823 0.067 0.000 0.989 11 V HN 0.353 nan 8.190 nan 0.000 0.475 12 V N 7.947 127.974 119.914 0.188 0.000 2.459 12 V HA 0.399 4.519 4.120 0.000 0.000 0.295 12 V C -2.361 173.784 176.094 0.084 0.000 1.029 12 V CA -2.111 60.316 62.300 0.212 0.000 0.874 12 V CB 1.975 34.075 31.823 0.462 0.000 0.985 12 V HN 0.727 nan 8.190 nan 0.000 0.438 13 P HA 0.425 nan 4.420 nan 0.000 0.275 13 P C -0.831 176.463 177.300 -0.010 0.000 1.227 13 P CA 0.009 63.111 63.100 0.003 0.000 0.781 13 P CB 0.652 32.363 31.700 0.018 0.000 0.906 14 I N 2.691 123.224 120.570 -0.062 0.000 2.608 14 I HA 0.421 4.591 4.170 0.000 0.000 0.295 14 I C -0.836 175.244 176.117 -0.063 0.000 1.049 14 I CA -0.898 60.369 61.300 -0.056 0.000 1.063 14 I CB 1.936 39.879 38.000 -0.095 0.000 1.248 14 I HN 0.052 nan 8.210 nan 0.000 0.424 15 L N 6.163 127.366 121.223 -0.034 0.000 2.410 15 L HA 0.638 4.978 4.340 0.000 0.000 0.270 15 L C -0.784 176.096 176.870 0.016 0.000 0.983 15 L CA -0.567 54.256 54.840 -0.029 0.000 0.822 15 L CB 2.156 44.205 42.059 -0.017 0.000 1.285 15 L HN 0.213 nan 8.230 nan 0.000 0.409 16 V N 2.764 122.696 119.914 0.029 0.000 2.656 16 V HA 0.691 4.811 4.120 0.000 0.000 0.307 16 V C -0.772 175.405 176.094 0.139 0.000 1.051 16 V CA -0.726 61.653 62.300 0.131 0.000 0.893 16 V CB 2.088 34.072 31.823 0.268 0.000 0.999 16 V HN 0.613 nan 8.190 nan 0.000 0.426 17 E N 4.039 124.334 120.200 0.159 0.000 2.246 17 E HA 0.621 4.971 4.350 0.000 0.000 0.266 17 E C -1.380 175.322 176.600 0.169 0.000 0.880 17 E CA -0.471 56.014 56.400 0.141 0.000 0.762 17 E CB 3.179 32.928 29.700 0.082 0.000 1.180 17 E HN 0.646 nan 8.360 nan 0.000 0.416 18 L N 2.247 123.582 121.223 0.186 0.000 2.436 18 L HA 0.496 4.836 4.340 0.000 0.000 0.268 18 L C -1.469 175.395 176.870 -0.010 0.000 0.974 18 L CA -0.518 54.404 54.840 0.137 0.000 0.826 18 L CB 1.746 43.987 42.059 0.303 0.000 1.291 18 L HN 0.249 nan 8.230 nan 0.000 0.406 19 D N 4.109 124.442 120.400 -0.112 0.000 2.408 19 D HA 0.619 5.259 4.640 0.000 0.000 0.243 19 D C -0.421 175.640 176.300 -0.398 0.000 1.075 19 D CA -0.042 53.816 54.000 -0.236 0.000 0.832 19 D CB 2.264 42.982 40.800 -0.137 0.000 1.162 19 D HN 0.740 nan 8.370 nan 0.000 0.515 20 G N 0.606 108.920 108.800 -0.810 0.000 2.563 20 G HA2 0.483 4.443 3.960 0.000 0.000 0.302 20 G HA3 0.483 4.443 3.960 0.000 0.000 0.302 20 G C -1.441 173.029 174.900 -0.716 0.000 1.301 20 G CA -0.574 43.992 45.100 -0.890 0.000 0.965 20 G HN 0.275 nan 8.290 nan 0.000 0.480 21 D N 0.423 120.671 120.400 -0.253 0.000 2.386 21 D HA 0.393 5.033 4.640 0.000 0.000 0.247 21 D C -0.866 175.471 176.300 0.061 0.000 1.336 21 D CA -0.252 53.728 54.000 -0.032 0.000 0.976 21 D CB 1.610 42.380 40.800 -0.050 0.000 1.257 21 D HN 0.224 nan 8.370 nan 0.000 0.570 22 V N 4.345 124.357 119.914 0.164 0.000 2.370 22 V HA 0.338 4.458 4.120 0.000 0.000 0.279 22 V C 0.486 176.613 176.094 0.055 0.000 1.029 22 V CA -0.819 61.533 62.300 0.087 0.000 0.870 22 V CB 1.119 32.915 31.823 -0.046 0.000 0.984 22 V HN 0.701 nan 8.190 nan 0.000 0.451 23 N N 4.110 122.857 118.700 0.078 0.000 2.710 23 N HA -0.227 4.513 4.740 0.000 0.000 0.249 23 N C 1.174 176.569 175.510 -0.192 0.000 1.059 23 N CA 1.718 54.771 53.050 0.005 0.000 0.720 23 N CB -1.002 37.510 38.487 0.042 0.000 0.983 23 N HN 1.400 nan 8.380 nan 0.000 0.544 24 G N -1.777 106.951 108.800 -0.120 0.000 2.234 24 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 24 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 24 G C -0.228 174.583 174.900 -0.149 0.000 0.987 24 G CA 0.400 45.403 45.100 -0.162 0.000 0.625 24 G HN 0.631 nan 8.290 nan 0.000 0.532 25 H N 2.026 121.127 119.070 0.051 0.000 3.109 25 H HA 0.331 4.887 4.556 0.000 0.000 0.266 25 H C 0.884 176.314 175.328 0.169 0.000 1.334 25 H CA 0.137 56.228 56.048 0.072 0.000 1.456 25 H CB 0.236 30.014 29.762 0.026 0.000 1.587 25 H HN 0.403 nan 8.280 nan 0.000 0.500 26 K N 2.960 123.491 120.400 0.217 0.000 2.258 26 K HA 0.319 4.639 4.320 0.000 0.000 0.264 26 K C -0.138 176.622 176.600 0.267 0.000 1.007 26 K CA 0.084 56.457 56.287 0.143 0.000 0.941 26 K CB 0.727 33.252 32.500 0.042 0.000 0.966 26 K HN 0.453 nan 8.250 nan 0.000 0.480 27 F N -2.314 117.629 119.950 -0.011 0.000 2.799 27 F HA 0.410 4.937 4.527 -0.000 0.000 0.316 27 F C -1.394 174.404 175.800 -0.004 0.000 1.155 27 F CA -1.100 56.891 58.000 -0.015 0.000 0.916 27 F CB 1.075 40.044 39.000 -0.051 0.000 1.294 27 F HN 0.430 nan 8.300 nan 0.000 0.447 28 S N 0.940 116.688 115.700 0.080 0.000 2.546 28 S HA 0.853 5.323 4.470 0.000 0.000 0.272 28 S C -1.886 172.824 174.600 0.184 0.000 1.140 28 S CA -0.685 57.518 58.200 0.006 0.000 0.920 28 S CB 1.434 64.622 63.200 -0.021 0.000 1.083 28 S HN 0.983 nan 8.310 nan 0.000 0.476 29 V N 1.834 121.888 119.914 0.233 0.000 2.815 29 V HA 0.797 4.917 4.120 0.000 0.000 0.314 29 V C -0.137 176.099 176.094 0.236 0.000 1.064 29 V CA -0.643 61.840 62.300 0.305 0.000 0.952 29 V CB 2.156 34.257 31.823 0.464 0.000 1.020 29 V HN 1.020 nan 8.190 nan 0.000 0.439 30 S N 1.011 116.832 115.700 0.202 0.000 2.513 30 S HA 0.896 5.366 4.470 0.000 0.000 0.299 30 S C -0.001 174.635 174.600 0.060 0.000 1.087 30 S CA -0.478 57.792 58.200 0.117 0.000 1.012 30 S CB 1.910 65.151 63.200 0.068 0.000 1.044 30 S HN 1.231 nan 8.310 nan 0.000 0.485 31 G N 1.208 109.975 108.800 -0.055 0.000 2.696 31 G HA2 0.706 4.667 3.960 0.000 0.000 0.295 31 G HA3 0.706 4.667 3.960 0.000 0.000 0.295 31 G C -1.685 173.004 174.900 -0.352 0.000 1.398 31 G CA -0.832 44.028 45.100 -0.400 0.000 0.920 31 G HN 0.702 nan 8.290 nan 0.000 0.492 32 E N -0.211 119.737 120.200 -0.420 0.000 2.429 32 E HA 0.847 5.197 4.350 0.000 0.000 0.276 32 E C -0.034 176.391 176.600 -0.292 0.000 0.953 32 E CA -0.780 55.457 56.400 -0.270 0.000 0.787 32 E CB 2.313 31.911 29.700 -0.171 0.000 1.307 32 E HN 1.380 nan 8.360 nan 0.000 0.458 33 G N 0.552 109.228 108.800 -0.206 0.000 2.441 33 G HA2 0.361 4.322 3.960 0.000 0.000 0.225 33 G HA3 0.361 4.322 3.960 0.000 0.000 0.225 33 G C -1.679 173.125 174.900 -0.161 0.000 1.200 33 G CA -0.134 44.854 45.100 -0.188 0.000 0.947 33 G HN 0.878 nan 8.290 nan 0.000 0.484 34 E N -1.214 118.875 120.200 -0.185 0.000 2.407 34 E HA 0.599 4.949 4.350 0.000 0.000 0.279 34 E C -0.578 175.814 176.600 -0.348 0.000 1.012 34 E CA -0.780 55.496 56.400 -0.207 0.000 0.800 34 E CB 1.661 31.290 29.700 -0.118 0.000 1.276 34 E HN 1.245 nan 8.360 nan 0.000 0.452 35 G N 0.381 108.864 108.800 -0.528 0.000 2.481 35 G HA2 0.491 4.451 3.960 0.000 0.000 0.315 35 G HA3 0.491 4.451 3.960 0.000 0.000 0.315 35 G C -1.358 173.478 174.900 -0.107 0.000 1.231 35 G CA -0.444 44.154 45.100 -0.837 0.000 0.968 35 G HN 0.458 nan 8.290 nan 0.000 0.482 36 D N 0.986 121.462 120.400 0.127 0.000 2.517 36 D HA 0.384 5.024 4.640 0.000 0.000 0.263 36 D C 1.343 177.883 176.300 0.400 0.000 1.233 36 D CA 0.004 54.183 54.000 0.300 0.000 0.849 36 D CB 0.911 41.839 40.800 0.214 0.000 1.261 36 D HN 0.381 nan 8.370 nan 0.000 0.516 37 A N 1.323 124.462 122.820 0.532 0.000 1.997 37 A HA -0.218 4.102 4.320 0.000 0.000 0.221 37 A C 1.999 179.717 177.584 0.223 0.000 1.172 37 A CA 2.076 54.343 52.037 0.383 0.000 0.645 37 A CB -0.515 18.662 19.000 0.295 0.000 0.813 37 A HN 0.489 nan 8.150 nan 0.000 0.454 38 T N -1.904 112.761 114.554 0.185 0.000 2.881 38 T HA -0.128 4.222 4.350 0.000 0.000 0.270 38 T C 1.073 175.605 174.700 -0.281 0.000 1.068 38 T CA 1.717 63.790 62.100 -0.045 0.000 1.131 38 T CB -0.338 68.481 68.868 -0.082 0.000 0.871 38 T HN 0.682 nan 8.240 nan 0.000 0.479 39 Y N -0.236 120.146 120.300 0.136 0.000 2.481 39 Y HA 0.431 4.981 4.550 0.000 0.000 0.247 39 Y C 1.662 177.686 175.900 0.207 0.000 1.151 39 Y CA -0.523 57.646 58.100 0.115 0.000 1.238 39 Y CB 0.320 38.801 38.460 0.034 0.000 1.179 39 Y HN 0.218 nan 8.280 nan 0.000 0.524 40 G N 1.558 110.547 108.800 0.315 0.000 2.273 40 G HA2 -0.325 3.635 3.960 0.000 0.000 0.280 40 G HA3 -0.325 3.635 3.960 0.000 0.000 0.280 40 G C 0.020 175.133 174.900 0.356 0.000 1.047 40 G CA 0.117 45.407 45.100 0.318 0.000 0.869 40 G HN 0.321 nan 8.290 nan 0.000 0.502 41 K N -0.788 119.775 120.400 0.271 0.000 2.130 41 K HA 0.778 5.098 4.320 0.000 0.000 0.268 41 K C 0.035 176.672 176.600 0.062 0.000 0.983 41 K CA -0.596 55.786 56.287 0.158 0.000 0.893 41 K CB 1.378 33.930 32.500 0.086 0.000 1.066 41 K HN 0.174 nan 8.250 nan 0.000 0.450 42 L N 2.076 123.317 121.223 0.031 0.000 2.470 42 L HA 0.372 4.712 4.340 0.000 0.000 0.268 42 L C -1.082 175.767 176.870 -0.035 0.000 0.964 42 L CA -0.529 54.285 54.840 -0.045 0.000 0.839 42 L CB 2.407 44.477 42.059 0.019 0.000 1.276 42 L HN 0.767 nan 8.230 nan 0.000 0.403 43 T N 2.135 116.637 114.554 -0.087 0.000 2.965 43 T HA 0.734 5.084 4.350 0.000 0.000 0.306 43 T C -0.837 173.789 174.700 -0.123 0.000 0.991 43 T CA -0.553 61.501 62.100 -0.077 0.000 1.001 43 T CB 0.942 69.761 68.868 -0.082 0.000 0.984 43 T HN 0.315 nan 8.240 nan 0.000 0.446 44 L N 1.919 123.069 121.223 -0.122 0.000 2.350 44 L HA 0.742 5.083 4.340 0.000 0.000 0.260 44 L C -0.460 176.195 176.870 -0.359 0.000 1.015 44 L CA -1.121 53.543 54.840 -0.294 0.000 0.821 44 L CB 2.719 44.570 42.059 -0.346 0.000 1.370 44 L HN 0.614 nan 8.230 nan 0.000 0.416 45 K N 1.370 121.414 120.400 -0.593 0.000 2.541 45 K HA 0.584 4.904 4.320 0.000 0.000 0.250 45 K C -1.872 174.317 176.600 -0.685 0.000 0.950 45 K CA -0.413 55.613 56.287 -0.435 0.000 0.805 45 K CB 1.282 33.646 32.500 -0.226 0.000 1.166 45 K HN 0.293 nan 8.250 nan 0.000 0.430 46 F N 4.260 124.102 119.950 -0.181 0.000 2.450 46 F HA 0.566 5.093 4.527 0.000 0.000 0.332 46 F C 0.156 175.957 175.800 0.001 0.000 1.093 46 F CA -0.806 57.102 58.000 -0.153 0.000 1.003 46 F CB 1.405 40.248 39.000 -0.261 0.000 1.151 46 F HN 0.216 nan 8.300 nan 0.000 0.474 47 I N 2.522 123.266 120.570 0.289 0.000 2.569 47 I HA 0.278 4.448 4.170 0.000 0.000 0.290 47 I C -1.147 175.197 176.117 0.378 0.000 1.088 47 I CA -1.088 60.399 61.300 0.312 0.000 1.047 47 I CB 2.292 40.373 38.000 0.135 0.000 1.237 47 I HN 0.311 nan 8.210 nan 0.000 0.421 48 V N 6.217 126.391 119.914 0.434 0.000 2.455 48 V HA 0.155 4.276 4.120 0.000 0.000 0.273 48 V C 0.963 177.180 176.094 0.205 0.000 1.045 48 V CA 0.607 63.097 62.300 0.317 0.000 0.976 48 V CB 1.404 33.382 31.823 0.257 0.000 0.993 48 V HN 0.938 nan 8.190 nan 0.000 0.475 49 T N 4.010 118.667 114.554 0.171 0.000 2.942 49 T HA -0.083 4.267 4.350 0.000 0.000 0.265 49 T C 1.605 176.363 174.700 0.098 0.000 1.062 49 T CA 1.826 63.996 62.100 0.116 0.000 1.139 49 T CB -0.128 68.798 68.868 0.097 0.000 0.883 49 T HN 0.987 nan 8.240 nan 0.000 0.468 50 T N -1.421 113.201 114.554 0.114 0.000 3.129 50 T HA 0.530 4.881 4.350 0.000 0.000 0.251 50 T C 1.335 176.084 174.700 0.080 0.000 1.117 50 T CA 0.673 62.830 62.100 0.095 0.000 1.034 50 T CB 0.306 69.243 68.868 0.115 0.000 0.968 50 T HN 0.467 nan 8.240 nan 0.000 0.526 51 G N 1.821 110.670 108.800 0.081 0.000 1.674 51 G HA2 0.044 4.004 3.960 0.000 0.000 0.192 51 G HA3 0.044 4.004 3.960 0.000 0.000 0.192 51 G C -0.759 174.171 174.900 0.051 0.000 1.551 51 G CA -0.215 44.918 45.100 0.055 0.000 1.320 51 G HN 0.841 nan 8.290 nan 0.000 0.432 52 K N -0.426 119.979 120.400 0.008 0.000 2.378 52 K HA 0.865 5.186 4.320 0.000 0.000 0.244 52 K C -1.387 175.128 176.600 -0.141 0.000 1.039 52 K CA -1.026 55.239 56.287 -0.037 0.000 0.863 52 K CB 2.343 34.803 32.500 -0.066 0.000 1.326 52 K HN 0.469 nan 8.250 nan 0.000 0.460 53 L N 2.322 123.390 121.223 -0.258 0.000 2.276 53 L HA 0.336 4.676 4.340 0.000 0.000 0.286 53 L C -1.837 174.811 176.870 -0.370 0.000 1.061 53 L CA -2.130 52.407 54.840 -0.505 0.000 0.807 53 L CB 1.224 42.832 42.059 -0.751 0.000 1.177 53 L HN 0.657 nan 8.230 nan 0.000 0.429 54 P HA 0.023 nan 4.420 nan 0.000 0.249 54 P C -0.305 176.744 177.300 -0.419 0.000 1.229 54 P CA 0.474 63.367 63.100 -0.346 0.000 0.788 54 P CB 0.313 31.792 31.700 -0.369 0.000 1.072 55 V N -4.911 114.706 119.914 -0.496 0.000 3.130 55 V HA 0.718 4.838 4.120 0.000 0.000 0.310 55 V C -3.287 172.618 176.094 -0.315 0.000 1.158 55 V CA -3.273 58.714 62.300 -0.521 0.000 1.029 55 V CB 1.686 33.223 31.823 -0.476 0.000 1.057 55 V HN -0.351 nan 8.190 nan 0.000 0.436 56 P HA 0.237 nan 4.420 nan 0.000 0.271 56 P C -0.252 177.058 177.300 0.018 0.000 1.216 56 P CA 0.228 63.330 63.100 0.004 0.000 0.776 56 P CB 0.458 32.155 31.700 -0.004 0.000 0.881 57 W N 4.080 125.463 121.300 0.139 0.000 2.335 57 W HA -0.107 4.553 4.660 0.001 0.000 0.311 57 W C -0.637 175.969 176.519 0.145 0.000 1.213 57 W CA 1.603 59.053 57.345 0.175 0.000 1.274 57 W CB -2.468 27.175 29.460 0.305 0.000 1.148 57 W HN 0.553 nan 8.180 nan 0.000 0.498 58 P HA -0.207 nan 4.420 nan 0.000 0.218 58 P C 1.448 178.911 177.300 0.272 0.000 1.146 58 P CA 2.716 66.004 63.100 0.314 0.000 0.820 58 P CB -0.533 31.301 31.700 0.224 0.000 0.778 59 T N -4.579 110.026 114.554 0.086 0.000 3.194 59 T HA 0.100 4.450 4.350 0.000 0.000 0.251 59 T C 1.195 176.114 174.700 0.366 0.000 1.132 59 T CA 0.449 62.680 62.100 0.219 0.000 1.028 59 T CB -0.788 68.181 68.868 0.169 0.000 0.976 59 T HN 0.078 nan 8.240 nan 0.000 0.535 60 L N -0.198 121.137 121.223 0.188 0.000 2.817 60 L HA 0.298 4.638 4.340 0.000 0.000 0.248 60 L C 2.212 179.003 176.870 -0.131 0.000 1.133 60 L CA -0.110 54.667 54.840 -0.104 0.000 0.935 60 L CB 0.235 42.043 42.059 -0.418 0.000 1.266 60 L HN 0.089 nan 8.230 nan 0.000 0.535 61 V N 0.766 120.758 119.914 0.130 0.000 2.252 61 V HA -0.348 3.772 4.120 0.000 0.000 0.249 61 V C 2.778 178.915 176.094 0.072 0.000 1.056 61 V CA 2.905 65.242 62.300 0.061 0.000 1.022 61 V CB -0.985 30.704 31.823 -0.223 0.000 0.641 61 V HN 0.677 nan 8.190 nan 0.000 0.445 62 T N -2.769 111.895 114.554 0.182 0.000 2.833 62 T HA -0.206 4.144 4.350 0.000 0.000 0.269 62 T C 1.720 176.524 174.700 0.173 0.000 1.054 62 T CA 1.981 64.195 62.100 0.190 0.000 1.135 62 T CB -0.739 68.328 68.868 0.332 0.000 0.869 62 T HN 0.508 nan 8.240 nan 0.000 0.466 63 T N 1.137 115.749 114.554 0.097 0.000 2.812 63 T HA 0.193 4.543 4.350 0.000 0.000 0.264 63 T C 0.773 175.504 174.700 0.051 0.000 1.042 63 T CA 0.474 62.582 62.100 0.013 0.000 1.140 63 T CB -0.494 68.271 68.868 -0.171 0.000 0.870 63 T HN 0.425 nan 8.240 nan 0.000 0.445 69 Q N -0.227 119.497 119.800 -0.127 0.000 2.541 69 Q HA -0.088 4.252 4.340 0.000 0.000 0.215 69 Q C 1.772 177.473 176.000 -0.499 0.000 0.977 69 Q CA 1.322 56.828 55.803 -0.495 0.000 0.934 69 Q CB -0.038 27.988 28.738 -1.187 0.000 0.988 69 Q HN 0.905 nan 8.270 nan 0.000 0.521 70 C N -1.440 117.706 119.300 -0.255 0.000 2.539 70 C HA 0.114 4.574 4.460 0.000 0.000 0.271 70 C C 1.332 175.937 174.990 -0.642 0.000 1.412 70 C CA -0.448 58.360 59.018 -0.351 0.000 1.729 70 C CB -1.316 26.242 27.740 -0.304 0.000 1.739 70 C HN 0.255 nan 8.230 nan 0.000 0.570 71 F N 1.545 121.448 119.950 -0.078 0.000 2.695 71 F HA 0.485 5.012 4.527 0.000 0.000 0.303 71 F C 1.689 177.499 175.800 0.017 0.000 1.091 71 F CA -0.274 57.731 58.000 0.009 0.000 1.300 71 F CB -0.454 38.602 39.000 0.093 0.000 1.071 71 F HN 0.158 nan 8.300 nan 0.000 0.578 72 A N 1.025 123.901 122.820 0.093 0.000 2.425 72 A HA 0.268 4.588 4.320 0.000 0.000 0.242 72 A C 0.647 178.294 177.584 0.105 0.000 1.077 72 A CA -0.380 51.675 52.037 0.030 0.000 0.781 72 A CB 0.147 19.120 19.000 -0.046 0.000 1.020 72 A HN 0.340 nan 8.150 nan 0.000 0.494 73 R N 1.192 121.699 120.500 0.012 0.000 2.234 73 R HA 0.357 4.697 4.340 0.000 0.000 0.324 73 R C -1.798 174.454 176.300 -0.080 0.000 1.054 73 R CA -0.079 56.043 56.100 0.037 0.000 0.912 73 R CB 0.196 30.528 30.300 0.054 0.000 1.030 73 R HN 0.664 nan 8.270 nan 0.000 0.455 74 Y N 6.243 126.512 120.300 -0.052 0.000 2.342 74 Y HA 0.321 4.871 4.550 0.000 0.000 0.338 74 Y C -1.814 174.026 175.900 -0.100 0.000 0.965 74 Y CA -2.345 55.705 58.100 -0.083 0.000 1.159 74 Y CB 1.558 39.968 38.460 -0.083 0.000 1.157 74 Y HN 0.624 nan 8.280 nan 0.000 0.486 75 P HA -0.064 nan 4.420 nan 0.000 0.269 75 P C 0.425 177.693 177.300 -0.054 0.000 1.211 75 P CA 0.215 63.273 63.100 -0.068 0.000 0.781 75 P CB 0.883 32.503 31.700 -0.133 0.000 0.877 76 D N 0.150 120.581 120.400 0.052 0.000 2.271 76 D HA -0.186 4.454 4.640 0.000 0.000 0.207 76 D C 1.349 177.698 176.300 0.081 0.000 0.983 76 D CA 1.318 55.361 54.000 0.072 0.000 0.878 76 D CB -0.270 40.594 40.800 0.107 0.000 0.920 76 D HN 0.586 nan 8.370 nan 0.000 0.479 77 H N -1.719 117.346 119.070 -0.008 0.000 2.529 77 H HA 0.260 4.817 4.556 0.000 0.000 0.277 77 H C 0.851 176.172 175.328 -0.011 0.000 1.004 77 H CA -0.018 56.008 56.048 -0.036 0.000 1.167 77 H CB -0.142 29.523 29.762 -0.161 0.000 1.445 77 H HN 0.140 nan 8.280 nan 0.000 0.554 78 M N 0.619 120.038 119.600 -0.301 0.000 2.603 78 M HA 0.179 4.660 4.480 0.000 0.000 0.380 78 M C 0.849 177.193 176.300 0.074 0.000 1.158 78 M CA -0.271 54.969 55.300 -0.100 0.000 0.921 78 M CB 0.894 33.338 32.600 -0.260 0.000 1.417 78 M HN -0.119 nan 8.290 nan 0.000 0.523 79 K N 1.040 121.439 120.400 -0.002 0.000 2.147 79 K HA -0.087 4.233 4.320 0.000 0.000 0.205 79 K C 1.750 178.256 176.600 -0.156 0.000 1.049 79 K CA 1.191 57.440 56.287 -0.064 0.000 0.936 79 K CB -0.301 32.170 32.500 -0.048 0.000 0.722 79 K HN 0.402 nan 8.250 nan 0.000 0.446 80 R N 0.569 120.962 120.500 -0.179 0.000 2.280 80 R HA -0.072 4.268 4.340 0.000 0.000 0.207 80 R C 1.006 176.958 176.300 -0.580 0.000 1.043 80 R CA 0.895 56.776 56.100 -0.364 0.000 1.006 80 R CB 0.080 30.131 30.300 -0.415 0.000 0.885 80 R HN 0.323 nan 8.270 nan 0.000 0.467 81 H N -1.170 117.770 119.070 -0.215 0.000 2.594 81 H HA 0.062 4.618 4.556 0.000 0.000 0.279 81 H C -0.353 174.730 175.328 -0.408 0.000 1.042 81 H CA -0.199 55.694 56.048 -0.259 0.000 1.177 81 H CB 0.449 30.018 29.762 -0.322 0.000 1.524 81 H HN 0.110 nan 8.280 nan 0.000 0.537 82 D N 1.228 121.282 120.400 -0.577 0.000 2.508 82 D HA -0.066 4.574 4.640 0.000 0.000 0.224 82 D C 1.022 177.011 176.300 -0.518 0.000 1.171 82 D CA -0.374 53.059 54.000 -0.946 0.000 1.006 82 D CB -0.427 39.804 40.800 -0.949 0.000 1.073 82 D HN 0.141 nan 8.370 nan 0.000 0.513 83 F N 3.193 122.792 119.950 -0.585 0.000 2.134 83 F HA -0.160 4.367 4.527 0.000 0.000 0.299 83 F C 1.298 176.781 175.800 -0.529 0.000 1.097 83 F CA 1.382 59.041 58.000 -0.569 0.000 1.264 83 F CB -0.327 38.253 39.000 -0.701 0.000 1.001 83 F HN 0.206 nan 8.300 nan 0.000 0.479 84 F N 1.136 120.815 119.950 -0.452 0.000 2.065 84 F HA -0.215 4.312 4.527 0.000 0.000 0.298 84 F C 2.386 177.958 175.800 -0.380 0.000 1.112 84 F CA 1.930 59.639 58.000 -0.484 0.000 1.212 84 F CB -0.901 37.961 39.000 -0.230 0.000 0.975 84 F HN -0.134 nan 8.300 nan 0.000 0.476 85 K N 0.226 120.467 120.400 -0.264 0.000 2.217 85 K HA -0.085 4.235 4.320 0.000 0.000 0.202 85 K C 2.121 178.658 176.600 -0.105 0.000 1.051 85 K CA 1.338 57.469 56.287 -0.259 0.000 0.952 85 K CB -0.368 31.862 32.500 -0.451 0.000 0.736 85 K HN 0.312 nan 8.250 nan 0.000 0.453 86 S N 0.637 116.183 115.700 -0.257 0.000 2.474 86 S HA -0.018 4.452 4.470 0.000 0.000 0.235 86 S C 2.045 176.535 174.600 -0.183 0.000 0.997 86 S CA 0.724 58.799 58.200 -0.208 0.000 0.949 86 S CB -0.009 63.039 63.200 -0.252 0.000 0.766 86 S HN 0.264 nan 8.310 nan 0.000 0.517 87 A N 1.105 123.777 122.820 -0.247 0.000 2.123 87 A HA 0.400 4.720 4.320 0.000 0.000 0.214 87 A C 1.051 178.663 177.584 0.046 0.000 1.152 87 A CA 0.192 52.155 52.037 -0.123 0.000 0.728 87 A CB -0.317 18.594 19.000 -0.148 0.000 0.814 87 A HN 0.457 nan 8.150 nan 0.000 0.464 88 M N 0.099 119.773 119.600 0.124 0.000 2.228 88 M HA 0.189 4.669 4.480 0.000 0.000 0.326 88 M C -1.583 174.777 176.300 0.100 0.000 1.122 88 M CA -2.579 52.851 55.300 0.217 0.000 1.161 88 M CB -0.105 32.777 32.600 0.469 0.000 1.437 88 M HN -0.012 nan 8.290 nan 0.000 0.465 89 P HA -0.051 nan 4.420 nan 0.000 0.231 89 P C 0.643 178.032 177.300 0.148 0.000 1.168 89 P CA 1.036 64.222 63.100 0.144 0.000 0.779 89 P CB 0.192 31.882 31.700 -0.017 0.000 0.844 90 E N 0.353 120.603 120.200 0.083 0.000 2.118 90 E HA -0.017 4.333 4.350 0.000 0.000 0.195 90 E C 1.262 177.897 176.600 0.057 0.000 0.992 90 E CA 1.182 57.620 56.400 0.064 0.000 0.804 90 E CB -0.414 29.316 29.700 0.049 0.000 0.741 90 E HN 0.301 nan 8.360 nan 0.000 0.458 91 G N 0.243 109.083 108.800 0.065 0.000 2.610 91 G HA2 -0.166 3.794 3.960 0.000 0.000 0.304 91 G HA3 -0.166 3.794 3.960 0.000 0.000 0.304 91 G C -1.016 173.931 174.900 0.078 0.000 1.309 91 G CA -0.342 44.750 45.100 -0.014 0.000 0.906 91 G HN 0.252 nan 8.290 nan 0.000 0.521 92 Y N -3.580 116.793 120.300 0.121 0.000 2.638 92 Y HA 0.765 5.315 4.550 0.000 0.000 0.335 92 Y C -0.375 175.628 175.900 0.171 0.000 1.155 92 Y CA -1.501 56.702 58.100 0.172 0.000 1.046 92 Y CB 0.956 39.576 38.460 0.266 0.000 1.303 92 Y HN 0.845 nan 8.280 nan 0.000 0.460 93 V N 2.364 122.520 119.914 0.404 0.000 2.483 93 V HA 0.431 4.551 4.120 0.000 0.000 0.295 93 V C -0.653 175.675 176.094 0.389 0.000 1.035 93 V CA -0.628 61.846 62.300 0.290 0.000 0.896 93 V CB 1.440 33.374 31.823 0.186 0.000 0.986 93 V HN 0.825 nan 8.190 nan 0.000 0.447 94 Q N 3.415 123.421 119.800 0.343 0.000 2.341 94 Q HA 0.482 4.822 4.340 0.000 0.000 0.268 94 Q C -0.898 175.228 176.000 0.210 0.000 1.013 94 Q CA -0.450 55.545 55.803 0.321 0.000 0.798 94 Q CB 1.559 30.529 28.738 0.387 0.000 1.253 94 Q HN 0.797 nan 8.270 nan 0.000 0.457 95 E N 3.214 123.520 120.200 0.176 0.000 2.212 95 E HA 0.586 4.936 4.350 0.000 0.000 0.268 95 E C -1.003 175.675 176.600 0.131 0.000 0.902 95 E CA -0.749 55.730 56.400 0.130 0.000 0.779 95 E CB 2.123 31.885 29.700 0.104 0.000 1.172 95 E HN 0.428 nan 8.360 nan 0.000 0.409 96 R N 0.650 121.211 120.500 0.101 0.000 2.680 96 R HA 0.468 4.808 4.340 0.000 0.000 0.269 96 R C -1.398 174.908 176.300 0.011 0.000 1.026 96 R CA -0.708 55.444 56.100 0.087 0.000 0.889 96 R CB 2.547 32.918 30.300 0.119 0.000 1.241 96 R HN 0.381 nan 8.270 nan 0.000 0.463 97 T N 2.612 117.135 114.554 -0.051 0.000 2.965 97 T HA 0.458 4.808 4.350 0.000 0.000 0.306 97 T C -0.460 173.998 174.700 -0.402 0.000 0.991 97 T CA -0.490 61.456 62.100 -0.257 0.000 1.001 97 T CB 0.639 69.303 68.868 -0.340 0.000 0.984 97 T HN 0.302 nan 8.240 nan 0.000 0.446 98 I N 3.908 124.200 120.570 -0.463 0.000 2.328 98 I HA 0.409 4.579 4.170 0.000 0.000 0.287 98 I C -0.673 175.049 176.117 -0.660 0.000 1.012 98 I CA -0.733 60.190 61.300 -0.628 0.000 1.195 98 I CB 0.656 38.220 38.000 -0.726 0.000 1.350 98 I HN 0.508 nan 8.210 nan 0.000 0.464 99 F N 5.795 125.566 119.950 -0.299 0.000 2.411 99 F HA 0.373 4.900 4.527 -0.000 0.000 0.355 99 F C -0.001 175.585 175.800 -0.357 0.000 1.117 99 F CA -0.354 57.509 58.000 -0.228 0.000 1.139 99 F CB 0.482 39.416 39.000 -0.110 0.000 1.120 99 F HN 0.246 nan 8.300 nan 0.000 0.493 100 F N 3.104 123.018 119.950 -0.059 0.000 2.371 100 F HA 0.288 4.815 4.527 0.000 0.000 0.363 100 F C 0.529 176.299 175.800 -0.050 0.000 1.122 100 F CA -1.045 56.912 58.000 -0.071 0.000 1.129 100 F CB 0.748 39.683 39.000 -0.110 0.000 1.173 100 F HN 0.248 nan 8.300 nan 0.000 0.489 101 K N 3.647 124.108 120.400 0.101 0.000 2.473 101 K HA -0.071 4.249 4.320 0.000 0.000 0.277 101 K C 0.071 176.700 176.600 0.048 0.000 1.052 101 K CA 0.591 56.907 56.287 0.049 0.000 1.114 101 K CB -0.270 32.245 32.500 0.024 0.000 0.869 101 K HN 0.617 nan 8.250 nan 0.000 0.481 102 D N 2.198 122.604 120.400 0.010 0.000 2.800 102 D HA -0.209 4.431 4.640 0.000 0.000 0.232 102 D C -0.426 175.866 176.300 -0.014 0.000 1.137 102 D CA 1.413 55.410 54.000 -0.005 0.000 0.718 102 D CB -0.643 40.160 40.800 0.004 0.000 1.084 102 D HN 0.718 nan 8.370 nan 0.000 0.432 103 D N -2.469 117.907 120.400 -0.040 0.000 3.182 103 D HA 0.488 5.128 4.640 0.000 0.000 0.352 103 D C 0.521 176.616 176.300 -0.341 0.000 1.421 103 D CA 0.220 54.140 54.000 -0.132 0.000 0.912 103 D CB 0.261 41.023 40.800 -0.063 0.000 1.461 103 D HN 0.033 nan 8.370 nan 0.000 0.548 104 G N -0.633 107.613 108.800 -0.923 0.000 2.588 104 G HA2 0.489 4.449 3.960 0.000 0.000 0.278 104 G HA3 0.489 4.449 3.960 0.000 0.000 0.278 104 G C -0.323 173.934 174.900 -1.072 0.000 1.307 104 G CA -0.153 44.031 45.100 -1.526 0.000 1.016 104 G HN 0.639 nan 8.290 nan 0.000 0.503 105 N N -2.689 115.645 118.700 -0.610 0.000 2.321 105 N HA 0.515 5.255 4.740 0.000 0.000 0.290 105 N C -1.786 173.897 175.510 0.288 0.000 1.212 105 N CA -0.858 52.137 53.050 -0.091 0.000 0.767 105 N CB 1.519 39.885 38.487 -0.202 0.000 1.494 105 N HN 0.340 nan 8.380 nan 0.000 0.479 106 Y N -0.246 120.160 120.300 0.177 0.000 2.420 106 Y HA 0.537 5.087 4.550 -0.000 0.000 0.334 106 Y C -0.031 175.840 175.900 -0.048 0.000 1.094 106 Y CA -1.021 57.164 58.100 0.141 0.000 1.126 106 Y CB 1.761 40.321 38.460 0.167 0.000 1.217 106 Y HN 0.398 nan 8.280 nan 0.000 0.462 107 K N 1.823 122.304 120.400 0.135 0.000 2.463 107 K HA 0.535 4.855 4.320 0.000 0.000 0.255 107 K C -0.834 175.783 176.600 0.029 0.000 0.942 107 K CA -0.588 55.717 56.287 0.029 0.000 0.814 107 K CB 1.967 34.474 32.500 0.011 0.000 1.122 107 K HN 0.815 nan 8.250 nan 0.000 0.425 108 T N 0.132 114.704 114.554 0.029 0.000 2.893 108 T HA 0.592 4.943 4.350 0.000 0.000 0.291 108 T C -0.691 174.038 174.700 0.048 0.000 1.028 108 T CA -0.994 61.120 62.100 0.024 0.000 0.995 108 T CB 2.185 71.070 68.868 0.028 0.000 1.051 108 T HN 0.611 nan 8.240 nan 0.000 0.470 109 R N 0.872 121.399 120.500 0.045 0.000 2.621 109 R HA 0.756 5.096 4.340 0.000 0.000 0.284 109 R C -1.836 174.509 176.300 0.074 0.000 0.998 109 R CA -0.661 55.479 56.100 0.067 0.000 0.895 109 R CB 1.806 32.136 30.300 0.051 0.000 1.195 109 R HN 1.106 nan 8.270 nan 0.000 0.450 110 A N 3.261 126.143 122.820 0.104 0.000 2.547 110 A HA 0.439 4.759 4.320 0.000 0.000 0.297 110 A C -1.562 176.082 177.584 0.099 0.000 1.056 110 A CA -0.775 51.323 52.037 0.103 0.000 0.688 110 A CB 1.897 20.976 19.000 0.131 0.000 1.282 110 A HN 0.771 nan 8.150 nan 0.000 0.400 111 E N 0.976 121.206 120.200 0.051 0.000 2.145 111 E HA 0.517 4.867 4.350 0.000 0.000 0.270 111 E C -1.140 175.415 176.600 -0.077 0.000 0.906 111 E CA -0.670 55.730 56.400 -0.000 0.000 0.761 111 E CB 2.198 31.904 29.700 0.010 0.000 1.116 111 E HN 0.401 nan 8.360 nan 0.000 0.408 112 V N 4.184 123.944 119.914 -0.258 0.000 2.435 112 V HA 0.507 4.627 4.120 0.000 0.000 0.290 112 V C -0.151 175.742 176.094 -0.335 0.000 1.030 112 V CA -0.550 61.541 62.300 -0.349 0.000 0.881 112 V CB 0.967 32.407 31.823 -0.638 0.000 0.983 112 V HN 0.711 nan 8.190 nan 0.000 0.445 113 K N 3.130 123.416 120.400 -0.189 0.000 2.642 113 K HA 0.549 4.869 4.320 0.000 0.000 0.290 113 K C -1.675 174.869 176.600 -0.093 0.000 1.006 113 K CA -0.914 55.317 56.287 -0.093 0.000 0.869 113 K CB 1.222 33.706 32.500 -0.026 0.000 1.499 113 K HN 0.229 nan 8.250 nan 0.000 0.403 114 F N 1.480 121.417 119.950 -0.021 0.000 2.396 114 F HA 0.248 4.775 4.527 0.000 0.000 0.343 114 F C 0.106 175.895 175.800 -0.017 0.000 1.104 114 F CA 0.221 58.206 58.000 -0.024 0.000 1.161 114 F CB 1.408 40.374 39.000 -0.057 0.000 1.146 114 F HN 0.424 nan 8.300 nan 0.000 0.522 115 E N 3.059 123.357 120.200 0.164 0.000 2.593 115 E HA 0.433 4.783 4.350 0.000 0.000 0.232 115 E C 0.437 177.105 176.600 0.113 0.000 1.026 115 E CA -0.247 56.214 56.400 0.100 0.000 0.772 115 E CB 1.013 30.741 29.700 0.048 0.000 1.310 115 E HN 0.897 nan 8.360 nan 0.000 0.413 116 G N 2.936 111.805 108.800 0.115 0.000 2.520 116 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 116 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 116 G C 0.108 175.085 174.900 0.128 0.000 1.161 116 G CA -0.091 45.058 45.100 0.082 0.000 0.946 116 G HN 0.507 nan 8.290 nan 0.000 0.565 117 D N 1.471 121.941 120.400 0.117 0.000 2.342 117 D HA 0.277 4.917 4.640 0.000 0.000 0.221 117 D C 0.602 177.068 176.300 0.276 0.000 1.101 117 D CA 0.906 54.995 54.000 0.148 0.000 0.837 117 D CB 0.415 41.253 40.800 0.063 0.000 0.938 117 D HN 0.310 nan 8.370 nan 0.000 0.508 118 T N 1.490 116.189 114.554 0.241 0.000 2.824 118 T HA 0.252 4.602 4.350 0.000 0.000 0.280 118 T C -0.203 174.446 174.700 -0.084 0.000 0.995 118 T CA -0.604 61.559 62.100 0.106 0.000 1.009 118 T CB 2.189 71.084 68.868 0.045 0.000 0.955 118 T HN -0.077 nan 8.240 nan 0.000 0.452 119 L N 5.221 126.265 121.223 -0.299 0.000 2.265 119 L HA 0.571 4.911 4.340 0.000 0.000 0.288 119 L C -0.998 175.768 176.870 -0.173 0.000 1.058 119 L CA -0.296 54.224 54.840 -0.532 0.000 0.809 119 L CB 0.595 42.394 42.059 -0.433 0.000 1.179 119 L HN 0.393 nan 8.230 nan 0.000 0.429 120 V N 5.245 125.074 119.914 -0.142 0.000 2.495 120 V HA 0.397 4.517 4.120 0.000 0.000 0.298 120 V C -0.059 176.025 176.094 -0.017 0.000 1.031 120 V CA -0.879 61.395 62.300 -0.044 0.000 0.871 120 V CB 1.833 33.642 31.823 -0.023 0.000 0.988 120 V HN 0.768 nan 8.190 nan 0.000 0.432 121 N N 4.224 122.950 118.700 0.042 0.000 2.558 121 N HA 0.345 5.085 4.740 0.000 0.000 0.242 121 N C -0.528 175.042 175.510 0.101 0.000 0.979 121 N CA -0.454 52.645 53.050 0.082 0.000 0.931 121 N CB 0.802 39.384 38.487 0.157 0.000 1.122 121 N HN 0.585 nan 8.380 nan 0.000 0.508 122 R N 3.769 124.311 120.500 0.070 0.000 2.229 122 R HA 0.495 4.835 4.340 0.000 0.000 0.332 122 R C -0.263 176.083 176.300 0.077 0.000 0.989 122 R CA -0.469 55.674 56.100 0.071 0.000 0.842 122 R CB 0.949 31.274 30.300 0.042 0.000 1.119 122 R HN 0.505 nan 8.270 nan 0.000 0.456 123 I N 1.025 121.650 120.570 0.092 0.000 2.693 123 I HA 0.375 4.546 4.170 0.000 0.000 0.303 123 I C -0.062 176.066 176.117 0.017 0.000 1.025 123 I CA -0.825 60.517 61.300 0.070 0.000 1.086 123 I CB 2.188 40.247 38.000 0.098 0.000 1.268 123 I HN 0.366 nan 8.210 nan 0.000 0.440 124 E N 5.002 125.198 120.200 -0.007 0.000 2.241 124 E HA 0.588 4.938 4.350 0.000 0.000 0.263 124 E C -1.511 175.047 176.600 -0.071 0.000 0.882 124 E CA -0.644 55.726 56.400 -0.049 0.000 0.769 124 E CB 3.142 32.826 29.700 -0.027 0.000 1.185 124 E HN 0.430 nan 8.360 nan 0.000 0.415 125 L N 2.877 124.019 121.223 -0.136 0.000 2.408 125 L HA 0.601 4.941 4.340 0.000 0.000 0.268 125 L C -1.560 175.224 176.870 -0.144 0.000 0.986 125 L CA -0.597 54.149 54.840 -0.156 0.000 0.820 125 L CB 1.540 43.442 42.059 -0.262 0.000 1.303 125 L HN 0.386 nan 8.230 nan 0.000 0.411 126 K N 3.309 123.673 120.400 -0.061 0.000 2.471 126 K HA 0.685 5.005 4.320 0.000 0.000 0.252 126 K C -0.848 175.831 176.600 0.132 0.000 0.938 126 K CA -0.546 55.744 56.287 0.005 0.000 0.796 126 K CB 2.003 34.513 32.500 0.017 0.000 1.161 126 K HN 0.806 nan 8.250 nan 0.000 0.425 127 G N 4.242 113.163 108.800 0.202 0.000 2.420 127 G HA2 0.698 4.658 3.960 0.000 0.000 0.331 127 G HA3 0.698 4.658 3.960 0.000 0.000 0.331 127 G C -0.690 174.465 174.900 0.426 0.000 1.168 127 G CA -0.827 44.578 45.100 0.508 0.000 0.936 127 G HN 0.706 nan 8.290 nan 0.000 0.479 128 I N -2.014 118.840 120.570 0.473 0.000 3.095 128 I HA 0.562 4.732 4.170 0.000 0.000 0.310 128 I C -0.788 175.394 176.117 0.109 0.000 1.196 128 I CA -1.066 60.384 61.300 0.250 0.000 0.985 128 I CB 2.644 40.712 38.000 0.113 0.000 1.250 128 I HN 0.481 nan 8.210 nan 0.000 0.446 129 D N 1.341 121.780 120.400 0.065 0.000 2.751 129 D HA -0.220 4.420 4.640 0.000 0.000 0.233 129 D C -0.820 175.405 176.300 -0.126 0.000 1.149 129 D CA 1.204 55.182 54.000 -0.036 0.000 0.682 129 D CB -1.340 39.409 40.800 -0.084 0.000 1.068 129 D HN 0.387 nan 8.370 nan 0.000 0.429 130 F N 0.761 120.704 119.950 -0.013 0.000 2.394 130 F HA 0.228 4.755 4.527 -0.000 0.000 0.340 130 F C 1.533 177.310 175.800 -0.038 0.000 1.105 130 F CA -0.564 57.409 58.000 -0.045 0.000 1.124 130 F CB 0.919 39.874 39.000 -0.076 0.000 1.145 130 F HN -0.386 nan 8.300 nan 0.000 0.505 131 K N 3.353 123.820 120.400 0.111 0.000 2.379 131 K HA 0.048 4.368 4.320 0.000 0.000 0.284 131 K C 0.702 177.340 176.600 0.064 0.000 1.044 131 K CA -0.056 56.267 56.287 0.061 0.000 0.974 131 K CB 0.646 33.162 32.500 0.027 0.000 0.962 131 K HN 0.700 nan 8.250 nan 0.000 0.474 132 E N 1.757 121.988 120.200 0.052 0.000 2.333 132 E HA -0.182 4.168 4.350 0.000 0.000 0.198 132 E C 0.523 177.132 176.600 0.016 0.000 1.007 132 E CA 1.041 57.465 56.400 0.040 0.000 0.845 132 E CB 0.084 29.812 29.700 0.047 0.000 0.766 132 E HN 0.615 nan 8.360 nan 0.000 0.507 133 D N -0.130 120.279 120.400 0.015 0.000 2.433 133 D HA 0.043 4.683 4.640 0.000 0.000 0.211 133 D C 1.029 177.330 176.300 0.002 0.000 1.114 133 D CA -0.076 53.929 54.000 0.007 0.000 0.837 133 D CB 0.046 40.852 40.800 0.010 0.000 0.984 133 D HN -0.009 nan 8.370 nan 0.000 0.505 134 G N 0.963 109.764 108.800 0.003 0.000 2.583 134 G HA2 -0.083 3.877 3.960 0.000 0.000 0.275 134 G HA3 -0.083 3.877 3.960 0.000 0.000 0.275 134 G C 0.923 175.809 174.900 -0.023 0.000 1.342 134 G CA -0.369 44.731 45.100 0.001 0.000 1.030 134 G HN -0.019 nan 8.290 nan 0.000 0.520 135 N N -0.903 117.785 118.700 -0.021 0.000 2.331 135 N HA -0.073 4.667 4.740 0.000 0.000 0.180 135 N C 2.085 177.523 175.510 -0.120 0.000 1.019 135 N CA 0.576 53.604 53.050 -0.036 0.000 0.881 135 N CB -0.060 38.431 38.487 0.008 0.000 0.972 135 N HN 0.314 nan 8.380 nan 0.000 0.435 136 I N 1.378 121.841 120.570 -0.177 0.000 2.130 136 I HA -0.125 4.045 4.170 0.000 0.000 0.232 136 I C 2.310 178.160 176.117 -0.445 0.000 1.064 136 I CA 0.775 61.865 61.300 -0.349 0.000 1.338 136 I CB -0.855 36.871 38.000 -0.456 0.000 1.084 136 I HN -0.032 nan 8.210 nan 0.000 0.404 137 L N 0.306 121.333 121.223 -0.328 0.000 2.187 137 L HA -0.141 4.199 4.340 0.000 0.000 0.213 137 L C 2.188 178.888 176.870 -0.283 0.000 1.100 137 L CA 1.363 56.012 54.840 -0.318 0.000 0.765 137 L CB -1.082 40.905 42.059 -0.120 0.000 0.904 137 L HN 0.469 nan 8.230 nan 0.000 0.437 138 G N -2.864 105.826 108.800 -0.182 0.000 2.920 138 G HA2 -0.079 3.881 3.960 0.000 0.000 0.208 138 G HA3 -0.079 3.881 3.960 0.000 0.000 0.208 138 G C 0.244 175.141 174.900 -0.006 0.000 1.159 138 G CA -0.277 44.783 45.100 -0.067 0.000 0.784 138 G HN 0.529 nan 8.290 nan 0.000 0.535 139 H N -0.260 118.765 119.070 -0.074 0.000 2.702 139 H HA -0.112 4.444 4.556 0.000 0.000 0.328 139 H C 0.416 175.729 175.328 -0.024 0.000 1.111 139 H CA 1.262 57.273 56.048 -0.061 0.000 1.109 139 H CB -1.093 28.629 29.762 -0.066 0.000 1.606 139 H HN 0.489 nan 8.280 nan 0.000 0.399 140 K N 1.101 121.527 120.400 0.044 0.000 2.506 140 K HA 0.314 4.634 4.320 0.000 0.000 0.204 140 K C 0.465 177.102 176.600 0.061 0.000 1.045 140 K CA -0.074 56.244 56.287 0.052 0.000 1.074 140 K CB 1.263 33.782 32.500 0.031 0.000 0.842 140 K HN 0.133 nan 8.250 nan 0.000 0.514 141 L N 1.863 123.129 121.223 0.071 0.000 2.309 141 L HA 0.305 4.646 4.340 0.000 0.000 0.282 141 L C 0.349 177.300 176.870 0.134 0.000 1.036 141 L CA -0.837 54.057 54.840 0.090 0.000 0.806 141 L CB 1.260 43.349 42.059 0.050 0.000 1.220 141 L HN 0.098 nan 8.230 nan 0.000 0.429 142 E N 1.010 121.292 120.200 0.137 0.000 2.418 142 E HA -0.100 4.251 4.350 0.000 0.000 0.261 142 E C -0.951 175.789 176.600 0.235 0.000 1.070 142 E CA 0.067 56.565 56.400 0.164 0.000 0.931 142 E CB 0.621 30.400 29.700 0.130 0.000 0.954 142 E HN 0.356 nan 8.360 nan 0.000 0.439 143 Y N 4.162 124.526 120.300 0.107 0.000 2.735 143 Y HA 0.083 4.633 4.550 0.000 0.000 0.354 143 Y C -0.795 175.186 175.900 0.135 0.000 1.288 143 Y CA -0.379 57.796 58.100 0.125 0.000 1.836 143 Y CB -0.884 37.628 38.460 0.087 0.000 1.920 143 Y HN 0.459 nan 8.280 nan 0.000 0.438 144 N N 0.336 119.079 118.700 0.071 0.000 3.204 144 N HA 0.416 5.156 4.740 0.000 0.000 0.285 144 N C -2.310 173.321 175.510 0.202 0.000 1.536 144 N CA -1.022 52.072 53.050 0.074 0.000 0.832 144 N CB 1.370 39.917 38.487 0.101 0.000 1.645 144 N HN 0.079 nan 8.380 nan 0.000 0.586 145 Y N -0.696 119.630 120.300 0.044 0.000 2.482 145 Y HA 0.443 4.993 4.550 0.000 0.000 0.334 145 Y C -1.367 174.589 175.900 0.093 0.000 1.091 145 Y CA -0.793 57.361 58.100 0.091 0.000 1.027 145 Y CB 1.747 40.258 38.460 0.086 0.000 1.306 145 Y HN 0.530 nan 8.280 nan 0.000 0.446 146 N N 2.297 120.971 118.700 -0.043 0.000 2.524 146 N HA 0.325 5.065 4.740 0.000 0.000 0.283 146 N C -0.861 174.799 175.510 0.250 0.000 1.142 146 N CA -0.205 52.880 53.050 0.057 0.000 0.984 146 N CB 1.600 40.049 38.487 -0.064 0.000 1.155 146 N HN 0.482 nan 8.380 nan 0.000 0.467 147 S N 0.285 116.118 115.700 0.222 0.000 2.616 147 S HA 0.535 5.005 4.470 0.000 0.000 0.277 147 S C -0.311 174.444 174.600 0.258 0.000 1.234 147 S CA -0.556 57.773 58.200 0.216 0.000 1.028 147 S CB 0.656 63.930 63.200 0.123 0.000 0.988 147 S HN 0.861 nan 8.310 nan 0.000 0.522 148 H N -2.535 116.563 119.070 0.047 0.000 2.901 148 H HA 0.485 5.041 4.556 0.000 0.000 0.267 148 H C -1.735 173.613 175.328 0.033 0.000 1.434 148 H CA -1.135 54.919 56.048 0.011 0.000 1.215 148 H CB -0.295 29.461 29.762 -0.009 0.000 1.825 148 H HN 0.607 nan 8.280 nan 0.000 0.470 149 c N 1.597 120.204 118.600 0.012 0.000 2.435 149 c HA 0.796 5.366 4.570 0.000 0.000 0.333 149 c C 0.191 174.378 174.090 0.162 0.000 1.202 149 c CA -0.373 55.959 56.329 0.005 0.000 1.830 149 c CB 1.046 43.517 42.510 -0.065 0.000 2.326 149 c HN 0.747 nan 8.230 nan 0.000 0.507 150 V N 0.324 120.326 119.914 0.147 0.000 2.715 150 V HA 0.535 4.655 4.120 0.000 0.000 0.310 150 V C -1.043 175.168 176.094 0.195 0.000 1.054 150 V CA -0.723 61.657 62.300 0.133 0.000 0.928 150 V CB 1.421 33.124 31.823 -0.201 0.000 1.007 150 V HN 0.759 nan 8.190 nan 0.000 0.437 151 Y N 5.153 125.455 120.300 0.003 0.000 2.539 151 Y HA 0.544 5.094 4.550 0.000 0.000 0.352 151 Y C 0.040 175.815 175.900 -0.208 0.000 1.004 151 Y CA -1.328 56.644 58.100 -0.213 0.000 1.278 151 Y CB 0.341 38.708 38.460 -0.156 0.000 1.136 151 Y HN 0.544 nan 8.280 nan 0.000 0.528 152 I N 7.597 127.802 120.570 -0.608 0.000 2.342 152 I HA 0.295 4.466 4.170 0.000 0.000 0.291 152 I C -0.300 175.455 176.117 -0.603 0.000 1.010 152 I CA -0.660 60.325 61.300 -0.525 0.000 1.308 152 I CB 0.756 38.396 38.000 -0.600 0.000 1.400 152 I HN 0.253 nan 8.210 nan 0.000 0.488 153 V N 4.842 124.534 119.914 -0.370 0.000 2.789 153 V HA 0.685 4.805 4.120 0.000 0.000 0.311 153 V C 0.244 176.224 176.094 -0.190 0.000 1.073 153 V CA -0.917 61.204 62.300 -0.298 0.000 0.921 153 V CB 2.050 33.716 31.823 -0.262 0.000 1.009 153 V HN 0.885 nan 8.190 nan 0.000 0.426 154 A N 1.732 124.461 122.820 -0.153 0.000 2.322 154 A HA 0.594 4.914 4.320 0.000 0.000 0.269 154 A C -0.170 177.335 177.584 -0.132 0.000 1.094 154 A CA -0.132 51.807 52.037 -0.163 0.000 0.807 154 A CB 0.441 19.371 19.000 -0.116 0.000 1.047 154 A HN 0.824 nan 8.150 nan 0.000 0.487 155 D N 1.452 121.759 120.400 -0.155 0.000 2.456 155 D HA 0.200 4.840 4.640 0.000 0.000 0.287 155 D C 0.695 176.942 176.300 -0.088 0.000 1.186 155 D CA -0.284 53.654 54.000 -0.103 0.000 0.916 155 D CB 0.321 41.059 40.800 -0.103 0.000 1.029 155 D HN 0.561 nan 8.370 nan 0.000 0.498 156 K N 0.803 121.165 120.400 -0.064 0.000 2.127 156 K HA -0.219 4.101 4.320 0.000 0.000 0.208 156 K C 1.791 178.372 176.600 -0.031 0.000 1.047 156 K CA 1.342 57.602 56.287 -0.045 0.000 0.927 156 K CB 0.266 32.748 32.500 -0.030 0.000 0.716 156 K HN 0.502 nan 8.250 nan 0.000 0.450 157 Q N 0.592 120.377 119.800 -0.026 0.000 2.030 157 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 157 Q C 1.714 177.707 176.000 -0.012 0.000 0.986 157 Q CA 1.141 56.936 55.803 -0.014 0.000 0.843 157 Q CB -0.033 28.700 28.738 -0.009 0.000 0.904 157 Q HN 0.129 nan 8.270 nan 0.000 0.420 158 K N 0.420 120.806 120.400 -0.022 0.000 2.444 158 K HA 0.009 4.329 4.320 0.000 0.000 0.193 158 K C 0.292 176.880 176.600 -0.020 0.000 1.024 158 K CA 0.157 56.435 56.287 -0.016 0.000 1.077 158 K CB -0.005 32.483 32.500 -0.020 0.000 0.833 158 K HN 0.200 nan 8.250 nan 0.000 0.517 159 N N -0.096 118.581 118.700 -0.038 0.000 2.776 159 N HA -0.162 4.578 4.740 0.000 0.000 0.249 159 N C -0.057 175.408 175.510 -0.075 0.000 1.111 159 N CA 1.049 54.083 53.050 -0.026 0.000 0.711 159 N CB -0.945 37.557 38.487 0.026 0.000 1.065 159 N HN 0.426 nan 8.380 nan 0.000 0.556 160 G N -1.192 107.467 108.800 -0.235 0.000 3.039 160 G HA2 0.682 4.642 3.960 0.000 0.000 0.202 160 G HA3 0.682 4.642 3.960 0.000 0.000 0.202 160 G C -0.771 173.708 174.900 -0.701 0.000 1.151 160 G CA -0.097 44.621 45.100 -0.636 0.000 0.836 160 G HN 0.634 nan 8.290 nan 0.000 0.598 161 I N -2.573 117.561 120.570 -0.727 0.000 2.934 161 I HA 0.812 4.982 4.170 0.000 0.000 0.306 161 I C -0.849 175.139 176.117 -0.215 0.000 1.110 161 I CA -1.319 59.705 61.300 -0.460 0.000 1.019 161 I CB 2.395 40.072 38.000 -0.539 0.000 1.227 161 I HN 0.339 nan 8.210 nan 0.000 0.434 162 K N 2.534 122.860 120.400 -0.123 0.000 2.328 162 K HA 0.922 5.242 4.320 0.000 0.000 0.246 162 K C -1.700 174.912 176.600 0.019 0.000 0.955 162 K CA -1.015 55.259 56.287 -0.021 0.000 0.817 162 K CB 2.697 35.194 32.500 -0.004 0.000 1.208 162 K HN 0.573 nan 8.250 nan 0.000 0.432 163 V N 1.188 121.162 119.914 0.101 0.000 2.852 163 V HA 0.291 4.411 4.120 0.000 0.000 0.300 163 V C -1.348 174.857 176.094 0.185 0.000 1.205 163 V CA -1.082 61.323 62.300 0.174 0.000 0.940 163 V CB 1.893 33.877 31.823 0.270 0.000 1.047 163 V HN 0.845 nan 8.190 nan 0.000 0.429 164 N N 4.476 123.260 118.700 0.139 0.000 2.504 164 N HA 0.777 5.517 4.740 0.000 0.000 0.280 164 N C -1.316 174.200 175.510 0.011 0.000 1.052 164 N CA -0.488 52.483 53.050 -0.132 0.000 0.887 164 N CB 1.995 40.373 38.487 -0.182 0.000 1.323 164 N HN 0.699 nan 8.380 nan 0.000 0.509 165 F N -0.656 119.193 119.950 -0.168 0.000 2.643 165 F HA 0.627 5.155 4.527 0.000 0.000 0.314 165 F C -1.079 174.634 175.800 -0.145 0.000 1.096 165 F CA -1.158 56.770 58.000 -0.120 0.000 0.953 165 F CB 1.503 40.459 39.000 -0.074 0.000 1.345 165 F HN -0.129 nan 8.300 nan 0.000 0.468 166 K N 2.576 122.957 120.400 -0.032 0.000 2.270 166 K HA 0.573 4.894 4.320 0.000 0.000 0.255 166 K C -1.321 175.177 176.600 -0.169 0.000 0.936 166 K CA -0.843 55.363 56.287 -0.135 0.000 0.809 166 K CB 2.437 34.861 32.500 -0.126 0.000 1.131 166 K HN 0.471 nan 8.250 nan 0.000 0.427 167 I N 3.230 123.672 120.570 -0.213 0.000 2.412 167 I HA 0.322 4.492 4.170 0.000 0.000 0.296 167 I C 0.034 175.878 176.117 -0.455 0.000 0.987 167 I CA -0.803 60.267 61.300 -0.384 0.000 1.180 167 I CB 1.396 39.196 38.000 -0.333 0.000 1.340 167 I HN 0.413 nan 8.210 nan 0.000 0.455 168 R N 5.472 125.678 120.500 -0.489 0.000 2.310 168 R HA 0.399 4.739 4.340 0.000 0.000 0.324 168 R C -0.650 175.423 176.300 -0.378 0.000 0.955 168 R CA -0.712 55.184 56.100 -0.339 0.000 0.830 168 R CB 1.163 31.332 30.300 -0.219 0.000 1.154 168 R HN 0.475 nan 8.270 nan 0.000 0.458 169 H N 1.936 120.964 119.070 -0.070 0.000 2.488 169 H HA 0.259 4.815 4.556 0.000 0.000 0.322 169 H C 0.020 175.345 175.328 -0.005 0.000 1.078 169 H CA -0.691 55.334 56.048 -0.038 0.000 1.260 169 H CB 1.174 30.970 29.762 0.055 0.000 1.425 169 H HN 0.277 nan 8.280 nan 0.000 0.471 170 N N 3.191 121.960 118.700 0.115 0.000 2.513 170 N HA 0.113 4.853 4.740 0.000 0.000 0.268 170 N C 0.336 175.905 175.510 0.098 0.000 1.180 170 N CA 0.075 53.174 53.050 0.082 0.000 0.948 170 N CB 1.113 39.639 38.487 0.065 0.000 1.083 170 N HN 0.473 nan 8.380 nan 0.000 0.455 171 I N 1.093 121.708 120.570 0.076 0.000 2.498 171 I HA 0.071 4.241 4.170 0.000 0.000 0.301 171 I C 1.738 177.890 176.117 0.059 0.000 0.984 171 I CA -0.626 60.715 61.300 0.070 0.000 1.204 171 I CB 1.448 39.484 38.000 0.059 0.000 1.362 171 I HN 0.586 nan 8.210 nan 0.000 0.471 172 E N 2.636 122.871 120.200 0.058 0.000 2.233 172 E HA -0.274 4.076 4.350 0.000 0.000 0.199 172 E C 0.419 177.043 176.600 0.040 0.000 1.004 172 E CA 1.506 57.937 56.400 0.052 0.000 0.819 172 E CB -0.344 29.386 29.700 0.050 0.000 0.738 172 E HN 0.760 nan 8.360 nan 0.000 0.478 173 D N -0.338 120.083 120.400 0.036 0.000 2.370 173 D HA 0.122 4.762 4.640 0.000 0.000 0.230 173 D C 1.244 177.560 176.300 0.026 0.000 1.143 173 D CA 0.318 54.336 54.000 0.028 0.000 0.834 173 D CB 0.308 41.123 40.800 0.025 0.000 0.944 173 D HN 0.327 nan 8.370 nan 0.000 0.504 174 G N -0.041 108.776 108.800 0.030 0.000 2.267 174 G HA2 -0.353 3.607 3.960 0.000 0.000 0.257 174 G HA3 -0.353 3.607 3.960 0.000 0.000 0.257 174 G C 0.750 175.664 174.900 0.023 0.000 0.998 174 G CA 0.707 45.822 45.100 0.026 0.000 0.620 174 G HN 0.787 nan 8.290 nan 0.000 0.529 175 S N -1.034 114.681 115.700 0.025 0.000 2.477 175 S HA 0.799 5.269 4.470 0.000 0.000 0.261 175 S C 0.132 174.749 174.600 0.028 0.000 1.197 175 S CA 0.181 58.395 58.200 0.023 0.000 1.015 175 S CB 1.806 65.020 63.200 0.023 0.000 1.077 175 S HN 1.256 nan 8.310 nan 0.000 0.505 176 V N 0.953 120.884 119.914 0.029 0.000 2.969 176 V HA 0.489 4.609 4.120 0.000 0.000 0.304 176 V C -1.406 174.722 176.094 0.055 0.000 1.192 176 V CA -0.702 61.620 62.300 0.037 0.000 0.962 176 V CB 1.962 33.788 31.823 0.005 0.000 1.045 176 V HN 0.900 nan 8.190 nan 0.000 0.428 177 Q N 3.287 123.148 119.800 0.102 0.000 2.314 177 Q HA 0.490 4.830 4.340 0.000 0.000 0.259 177 Q C -1.199 174.877 176.000 0.127 0.000 0.951 177 Q CA -0.271 55.623 55.803 0.152 0.000 0.909 177 Q CB 1.477 30.360 28.738 0.242 0.000 1.236 177 Q HN 0.658 nan 8.270 nan 0.000 0.444 178 L N 3.484 124.753 121.223 0.076 0.000 2.319 178 L HA 0.672 5.012 4.340 0.000 0.000 0.280 178 L C -0.953 175.881 176.870 -0.059 0.000 1.099 178 L CA 0.045 54.877 54.840 -0.013 0.000 0.828 178 L CB 0.545 42.589 42.059 -0.025 0.000 1.150 178 L HN 0.861 nan 8.230 nan 0.000 0.442 179 A N 4.388 127.097 122.820 -0.185 0.000 2.360 179 A HA 0.329 4.649 4.320 0.000 0.000 0.309 179 A C -0.621 176.806 177.584 -0.262 0.000 1.311 179 A CA -0.676 51.118 52.037 -0.404 0.000 0.805 179 A CB 0.248 19.042 19.000 -0.344 0.000 1.144 179 A HN 0.677 nan 8.150 nan 0.000 0.486 180 D N 1.751 122.000 120.400 -0.251 0.000 2.365 180 D HA 0.357 4.997 4.640 0.000 0.000 0.237 180 D C -0.366 175.792 176.300 -0.235 0.000 1.190 180 D CA 0.372 54.284 54.000 -0.146 0.000 0.867 180 D CB 0.135 40.971 40.800 0.060 0.000 1.050 180 D HN 0.574 nan 8.370 nan 0.000 0.491 181 H N 2.590 121.277 119.070 -0.638 0.000 2.502 181 H HA 0.333 4.889 4.556 0.000 0.000 0.327 181 H C -0.726 174.119 175.328 -0.806 0.000 1.099 181 H CA -0.125 55.471 56.048 -0.755 0.000 1.323 181 H CB 0.634 29.506 29.762 -1.483 0.000 1.450 181 H HN 0.347 nan 8.280 nan 0.000 0.502 182 Y N 1.452 121.681 120.300 -0.118 0.000 2.426 182 Y HA 0.207 4.757 4.550 0.000 0.000 0.325 182 Y C -0.057 175.864 175.900 0.035 0.000 0.989 182 Y CA -0.657 57.439 58.100 -0.007 0.000 1.284 182 Y CB 1.284 39.774 38.460 0.049 0.000 1.104 182 Y HN 0.555 nan 8.280 nan 0.000 0.481 183 Q N 2.996 122.898 119.800 0.171 0.000 2.282 183 Q HA 0.474 4.814 4.340 0.000 0.000 0.260 183 Q C -1.251 174.847 176.000 0.163 0.000 0.964 183 Q CA -0.821 55.104 55.803 0.203 0.000 0.880 183 Q CB 1.449 30.367 28.738 0.300 0.000 1.286 183 Q HN 0.516 nan 8.270 nan 0.000 0.445 184 Q N 2.765 122.652 119.800 0.144 0.000 2.285 184 Q HA 0.412 4.752 4.340 0.000 0.000 0.269 184 Q C -1.732 174.329 176.000 0.103 0.000 1.030 184 Q CA -0.588 55.272 55.803 0.095 0.000 0.788 184 Q CB 2.008 30.799 28.738 0.087 0.000 1.266 184 Q HN 0.705 nan 8.270 nan 0.000 0.438 185 N N 0.628 119.349 118.700 0.036 0.000 2.342 185 N HA 0.585 5.325 4.740 0.000 0.000 0.293 185 N C -1.406 174.119 175.510 0.025 0.000 1.026 185 N CA -0.165 52.927 53.050 0.071 0.000 0.857 185 N CB 1.949 40.447 38.487 0.018 0.000 1.256 185 N HN 0.224 nan 8.380 nan 0.000 0.484 186 T N 1.916 116.589 114.554 0.199 0.000 2.886 186 T HA 0.490 4.840 4.350 0.000 0.000 0.292 186 T C -2.746 172.161 174.700 0.344 0.000 1.012 186 T CA -1.268 60.955 62.100 0.204 0.000 0.982 186 T CB 2.034 70.983 68.868 0.136 0.000 1.018 186 T HN 0.197 nan 8.240 nan 0.000 0.451 187 P HA 0.277 nan 4.420 nan 0.000 0.269 187 P C 0.482 177.903 177.300 0.201 0.000 1.209 187 P CA -0.149 63.133 63.100 0.303 0.000 0.776 187 P CB 0.693 32.532 31.700 0.232 0.000 0.876 188 I N 0.985 121.655 120.570 0.168 0.000 2.296 188 I HA 0.004 4.174 4.170 0.000 0.000 0.242 188 I C 1.672 177.838 176.117 0.082 0.000 1.087 188 I CA 1.149 62.516 61.300 0.112 0.000 1.393 188 I CB -0.592 37.458 38.000 0.083 0.000 1.093 188 I HN 0.454 nan 8.210 nan 0.000 0.421 189 G N 0.510 109.354 108.800 0.073 0.000 2.494 189 G HA2 0.053 4.013 3.960 0.000 0.000 0.270 189 G HA3 0.053 4.013 3.960 0.000 0.000 0.270 189 G C -0.178 174.754 174.900 0.054 0.000 1.423 189 G CA 0.258 45.390 45.100 0.053 0.000 1.055 189 G HN 0.403 nan 8.290 nan 0.000 0.536 190 D N -1.462 118.962 120.400 0.040 0.000 2.571 190 D HA 0.243 4.883 4.640 0.000 0.000 0.239 190 D C 0.942 177.259 176.300 0.028 0.000 1.267 190 D CA -0.077 53.945 54.000 0.037 0.000 0.823 190 D CB -0.060 40.758 40.800 0.030 0.000 1.056 190 D HN 0.512 nan 8.370 nan 0.000 0.494 191 G N 1.274 110.089 108.800 0.024 0.000 2.588 191 G HA2 0.467 4.427 3.960 0.000 0.000 0.281 191 G HA3 0.467 4.427 3.960 0.000 0.000 0.281 191 G C -2.030 172.876 174.900 0.010 0.000 1.236 191 G CA -1.063 44.044 45.100 0.012 0.000 0.969 191 G HN 0.075 nan 8.290 nan 0.000 0.504 192 P HA 0.291 nan 4.420 nan 0.000 0.269 192 P C -0.448 176.840 177.300 -0.020 0.000 1.209 192 P CA 0.034 63.129 63.100 -0.009 0.000 0.776 192 P CB 1.259 32.947 31.700 -0.020 0.000 0.876 193 V N -0.024 119.885 119.914 -0.008 0.000 2.971 193 V HA 0.494 4.615 4.120 0.000 0.000 0.309 193 V C -0.524 175.568 176.094 -0.003 0.000 1.130 193 V CA -1.202 61.083 62.300 -0.025 0.000 0.964 193 V CB 1.831 33.691 31.823 0.062 0.000 1.029 193 V HN 0.288 nan 8.190 nan 0.000 0.427 194 L N 3.949 125.144 121.223 -0.046 0.000 2.260 194 L HA 0.514 4.854 4.340 0.000 0.000 0.289 194 L C -0.337 176.547 176.870 0.024 0.000 1.057 194 L CA -0.248 54.554 54.840 -0.063 0.000 0.811 194 L CB 0.952 42.911 42.059 -0.166 0.000 1.184 194 L HN 0.497 nan 8.230 nan 0.000 0.429 195 L N 6.156 127.372 121.223 -0.012 0.000 2.292 195 L HA 0.504 4.844 4.340 0.000 0.000 0.284 195 L C -1.884 174.958 176.870 -0.046 0.000 1.065 195 L CA -1.646 53.173 54.840 -0.035 0.000 0.806 195 L CB 1.214 43.241 42.059 -0.054 0.000 1.175 195 L HN 0.414 nan 8.230 nan 0.000 0.431 196 P HA 0.283 nan 4.420 nan 0.000 0.283 196 P C -1.296 176.115 177.300 0.185 0.000 1.278 196 P CA -0.677 62.526 63.100 0.173 0.000 0.834 196 P CB 1.467 33.280 31.700 0.189 0.000 1.150 197 D N 0.405 120.982 120.400 0.295 0.000 2.329 197 D HA 0.158 4.798 4.640 0.000 0.000 0.246 197 D C 0.275 176.589 176.300 0.024 0.000 1.111 197 D CA -0.037 54.009 54.000 0.076 0.000 0.941 197 D CB 0.199 41.008 40.800 0.015 0.000 1.169 197 D HN 0.233 nan 8.370 nan 0.000 0.441 198 N N 2.114 120.777 118.700 -0.061 0.000 2.356 198 N HA -0.009 4.731 4.740 0.000 0.000 0.252 198 N C 0.290 175.720 175.510 -0.134 0.000 1.241 198 N CA 0.653 53.567 53.050 -0.227 0.000 0.861 198 N CB 0.254 38.569 38.487 -0.287 0.000 1.075 198 N HN 0.540 nan 8.380 nan 0.000 0.461 199 H N -0.547 118.261 119.070 -0.438 0.000 2.917 199 H HA 0.364 4.921 4.556 0.000 0.000 0.269 199 H C -1.426 173.681 175.328 -0.368 0.000 1.488 199 H CA -0.679 55.185 56.048 -0.307 0.000 1.173 199 H CB 0.413 30.063 29.762 -0.186 0.000 1.868 199 H HN 0.418 nan 8.280 nan 0.000 0.600 200 Y N -0.346 119.878 120.300 -0.127 0.000 2.524 200 Y HA 0.597 5.147 4.550 0.000 0.000 0.344 200 Y C -0.126 175.658 175.900 -0.194 0.000 1.012 200 Y CA -0.989 57.017 58.100 -0.157 0.000 1.068 200 Y CB 2.463 40.903 38.460 -0.034 0.000 1.249 200 Y HN 0.312 nan 8.280 nan 0.000 0.468 201 L N 2.656 123.879 121.223 0.001 0.000 2.372 201 L HA 0.466 4.806 4.340 0.000 0.000 0.274 201 L C -1.371 175.415 176.870 -0.140 0.000 0.988 201 L CA -0.531 54.223 54.840 -0.144 0.000 0.833 201 L CB 1.244 43.232 42.059 -0.119 0.000 1.236 201 L HN 0.681 nan 8.230 nan 0.000 0.410 202 c N 3.043 121.474 118.600 -0.282 0.000 2.295 202 c HA 0.545 5.115 4.570 0.000 0.000 0.331 202 c C -0.122 173.712 174.090 -0.427 0.000 1.280 202 c CA -0.724 55.445 56.329 -0.267 0.000 1.746 202 c CB -0.165 42.193 42.510 -0.253 0.000 2.328 202 c HN 0.451 nan 8.230 nan 0.000 0.521 203 Y N 1.387 121.456 120.300 -0.384 0.000 2.457 203 Y HA 0.560 5.110 4.550 0.000 0.000 0.333 203 Y C 0.462 176.245 175.900 -0.195 0.000 1.119 203 Y CA -0.528 57.382 58.100 -0.316 0.000 1.143 203 Y CB 0.977 39.240 38.460 -0.328 0.000 1.230 203 Y HN 0.544 nan 8.280 nan 0.000 0.469 204 Q N 1.478 121.331 119.800 0.088 0.000 2.263 204 Q HA 0.515 4.855 4.340 0.000 0.000 0.262 204 Q C -1.520 174.590 176.000 0.183 0.000 0.984 204 Q CA -0.591 55.302 55.803 0.149 0.000 0.813 204 Q CB 2.503 31.355 28.738 0.190 0.000 1.299 204 Q HN 0.686 nan 8.270 nan 0.000 0.428 205 S N 0.840 116.650 115.700 0.183 0.000 2.600 205 S HA 0.904 5.374 4.470 0.000 0.000 0.300 205 S C -1.171 173.489 174.600 0.098 0.000 1.087 205 S CA -0.770 57.497 58.200 0.112 0.000 0.965 205 S CB 1.946 65.137 63.200 -0.015 0.000 1.089 205 S HN 0.640 nan 8.310 nan 0.000 0.496 206 A N 2.238 125.084 122.820 0.044 0.000 2.402 206 A HA 0.703 5.024 4.320 0.000 0.000 0.291 206 A C -1.184 176.382 177.584 -0.030 0.000 1.051 206 A CA -0.647 51.405 52.037 0.026 0.000 0.716 206 A CB 0.617 19.640 19.000 0.037 0.000 1.223 206 A HN 0.717 nan 8.150 nan 0.000 0.425 207 L N 2.385 123.551 121.223 -0.096 0.000 2.317 207 L HA 0.785 5.125 4.340 0.000 0.000 0.281 207 L C 0.514 177.342 176.870 -0.069 0.000 1.024 207 L CA -0.468 54.237 54.840 -0.224 0.000 0.810 207 L CB 1.693 43.340 42.059 -0.686 0.000 1.240 207 L HN 0.907 nan 8.230 nan 0.000 0.427 208 S N 1.686 117.422 115.700 0.060 0.000 2.776 208 S HA 0.718 5.188 4.470 0.000 0.000 0.292 208 S C -1.162 173.529 174.600 0.151 0.000 1.187 208 S CA -1.086 57.214 58.200 0.166 0.000 0.834 208 S CB 2.708 65.954 63.200 0.076 0.000 1.199 208 S HN 0.402 nan 8.310 nan 0.000 0.514 209 K N 0.782 121.232 120.400 0.084 0.000 2.385 209 K HA 0.501 4.821 4.320 0.000 0.000 0.248 209 K C -1.764 174.942 176.600 0.177 0.000 0.955 209 K CA -0.517 55.798 56.287 0.046 0.000 0.816 209 K CB 1.741 34.220 32.500 -0.037 0.000 1.250 209 K HN 0.773 nan 8.250 nan 0.000 0.434 210 D N 3.498 124.140 120.400 0.403 0.000 2.396 210 D HA 0.151 4.791 4.640 0.000 0.000 0.225 210 D C -1.467 174.875 176.300 0.070 0.000 1.121 210 D CA -2.069 52.005 54.000 0.124 0.000 0.853 210 D CB 1.199 41.974 40.800 -0.041 0.000 1.043 210 D HN 0.083 nan 8.370 nan 0.000 0.500 211 P HA -0.110 nan 4.420 nan 0.000 0.229 211 P C 0.561 177.853 177.300 -0.013 0.000 1.150 211 P CA 0.650 63.761 63.100 0.019 0.000 0.765 211 P CB 0.493 32.200 31.700 0.012 0.000 0.783 212 N N -0.677 117.997 118.700 -0.043 0.000 2.299 212 N HA -0.003 4.737 4.740 0.000 0.000 0.187 212 N C 0.243 175.688 175.510 -0.108 0.000 1.099 212 N CA 0.028 53.041 53.050 -0.062 0.000 0.867 212 N CB 0.003 38.455 38.487 -0.059 0.000 0.974 212 N HN 0.010 nan 8.380 nan 0.000 0.477 213 E N 0.434 120.523 120.200 -0.186 0.000 2.200 213 E HA 0.183 4.533 4.350 0.000 0.000 0.283 213 E C 0.014 176.500 176.600 -0.190 0.000 1.015 213 E CA 0.176 56.381 56.400 -0.324 0.000 0.819 213 E CB 0.800 29.974 29.700 -0.877 0.000 1.081 213 E HN 0.022 nan 8.360 nan 0.000 0.397 214 K N 3.179 123.511 120.400 -0.113 0.000 2.355 214 K HA 0.238 4.558 4.320 0.000 0.000 0.198 214 K C 0.072 176.683 176.600 0.017 0.000 1.039 214 K CA -0.077 56.193 56.287 -0.028 0.000 1.075 214 K CB 0.673 33.160 32.500 -0.022 0.000 0.870 214 K HN 0.289 nan 8.250 nan 0.000 0.540 215 R N 1.135 121.645 120.500 0.015 0.000 2.573 215 R HA 0.122 4.462 4.340 0.000 0.000 0.272 215 R C -0.449 175.984 176.300 0.221 0.000 1.009 215 R CA -0.797 55.357 56.100 0.089 0.000 1.059 215 R CB 0.558 30.902 30.300 0.074 0.000 1.112 215 R HN -0.094 nan 8.270 nan 0.000 0.517 216 D N 1.894 122.445 120.400 0.252 0.000 2.450 216 D HA -0.017 4.623 4.640 0.000 0.000 0.247 216 D C -0.492 176.141 176.300 0.555 0.000 1.162 216 D CA 0.878 55.106 54.000 0.380 0.000 0.879 216 D CB 0.385 41.385 40.800 0.332 0.000 1.163 216 D HN 0.541 nan 8.370 nan 0.000 0.472 217 H N 1.387 120.571 119.070 0.190 0.000 2.918 217 H HA 0.539 5.095 4.556 0.000 0.000 0.303 217 H C -1.559 173.230 175.328 -0.898 0.000 1.380 217 H CA -1.127 54.814 56.048 -0.178 0.000 1.134 217 H CB 0.847 30.547 29.762 -0.103 0.000 1.842 217 H HN 0.444 nan 8.280 nan 0.000 0.533 218 M N 1.720 120.706 119.600 -1.023 0.000 2.365 218 M HA 0.446 4.926 4.480 0.000 0.000 0.287 218 M C -2.162 174.019 176.300 -0.199 0.000 1.154 218 M CA -0.752 54.069 55.300 -0.798 0.000 0.941 218 M CB 2.219 34.177 32.600 -1.070 0.000 1.704 218 M HN 0.368 nan 8.290 nan 0.000 0.479 219 V N 5.256 125.123 119.914 -0.077 0.000 2.357 219 V HA 0.500 4.620 4.120 0.000 0.000 0.284 219 V C -0.821 175.282 176.094 0.016 0.000 1.018 219 V CA -0.686 61.612 62.300 -0.003 0.000 0.841 219 V CB 1.299 33.132 31.823 0.017 0.000 0.991 219 V HN 0.751 nan 8.190 nan 0.000 0.437 220 L N 6.287 127.551 121.223 0.069 0.000 2.317 220 L HA 0.763 5.103 4.340 0.000 0.000 0.281 220 L C -1.057 175.842 176.870 0.048 0.000 1.024 220 L CA -0.340 54.547 54.840 0.078 0.000 0.810 220 L CB 1.598 43.784 42.059 0.212 0.000 1.240 220 L HN 0.543 nan 8.230 nan 0.000 0.427 221 L N 4.486 125.728 121.223 0.032 0.000 2.406 221 L HA 0.569 4.909 4.340 0.000 0.000 0.272 221 L C -0.839 176.071 176.870 0.066 0.000 0.980 221 L CA 0.019 54.881 54.840 0.036 0.000 0.831 221 L CB 1.718 43.791 42.059 0.023 0.000 1.253 221 L HN 0.691 nan 8.230 nan 0.000 0.406 222 E N 3.296 123.553 120.200 0.094 0.000 2.248 222 E HA 0.392 4.742 4.350 0.000 0.000 0.267 222 E C -1.802 174.921 176.600 0.206 0.000 0.877 222 E CA -0.695 55.790 56.400 0.141 0.000 0.759 222 E CB 2.597 32.384 29.700 0.146 0.000 1.182 222 E HN 0.316 nan 8.360 nan 0.000 0.418 223 F N 4.075 124.033 119.950 0.014 0.000 2.427 223 F HA 0.456 4.984 4.527 0.000 0.000 0.348 223 F C -1.549 174.186 175.800 -0.108 0.000 1.125 223 F CA -1.040 56.949 58.000 -0.019 0.000 0.989 223 F CB 0.826 39.825 39.000 -0.001 0.000 1.165 223 F HN 0.117 nan 8.300 nan 0.000 0.442 224 V N 4.875 124.606 119.914 -0.306 0.000 2.588 224 V HA 0.650 4.770 4.120 0.000 0.000 0.304 224 V C -0.490 175.253 176.094 -0.585 0.000 1.042 224 V CA -0.596 61.306 62.300 -0.664 0.000 0.877 224 V CB 1.918 33.319 31.823 -0.703 0.000 0.996 224 V HN 0.823 nan 8.190 nan 0.000 0.425 225 T N 3.069 117.224 114.554 -0.665 0.000 2.886 225 T HA 0.742 5.092 4.350 0.000 0.000 0.292 225 T C -0.031 174.409 174.700 -0.434 0.000 1.012 225 T CA -0.355 61.461 62.100 -0.473 0.000 0.982 225 T CB 1.895 70.504 68.868 -0.432 0.000 1.018 225 T HN 0.989 nan 8.240 nan 0.000 0.451 226 A N 1.956 124.471 122.820 -0.509 0.000 2.340 226 A HA 0.924 5.244 4.320 0.000 0.000 0.268 226 A C 0.138 177.561 177.584 -0.268 0.000 1.100 226 A CA -0.373 51.345 52.037 -0.532 0.000 0.803 226 A CB 0.206 18.398 19.000 -1.348 0.000 1.043 226 A HN 1.348 nan 8.150 nan 0.000 0.488 227 A N -0.316 122.463 122.820 -0.068 0.000 2.601 227 A HA 0.749 5.069 4.320 0.000 0.000 0.291 227 A C 0.428 178.106 177.584 0.157 0.000 1.075 227 A CA 0.074 52.115 52.037 0.008 0.000 0.671 227 A CB 0.285 19.277 19.000 -0.014 0.000 1.277 227 A HN 2.624 nan 8.150 nan 0.000 0.417 228 G N -0.835 108.056 108.800 0.151 0.000 2.253 228 G HA2 -0.058 3.902 3.960 0.000 0.000 0.209 228 G HA3 -0.058 3.902 3.960 0.000 0.000 0.209 228 G C 0.061 175.032 174.900 0.118 0.000 0.997 228 G CA 0.121 45.353 45.100 0.221 0.000 0.640 228 G HN 1.023 nan 8.290 nan 0.000 0.496 229 I N 2.519 123.112 120.570 0.037 0.000 2.499 229 I HA 0.441 4.611 4.170 0.000 0.000 0.296 229 I C 1.231 177.394 176.117 0.077 0.000 0.992 229 I CA 0.103 61.388 61.300 -0.025 0.000 1.297 229 I CB 1.099 38.966 38.000 -0.222 0.000 1.410 229 I HN 0.303 nan 8.210 nan 0.000 0.507 230 T N 3.430 118.014 114.554 0.049 0.000 2.897 230 T HA 0.189 4.540 4.350 0.000 0.000 0.294 230 T C 0.344 175.046 174.700 0.004 0.000 1.004 230 T CA -0.455 61.666 62.100 0.036 0.000 1.106 230 T CB 0.261 69.164 68.868 0.059 0.000 0.949 230 T HN 0.415 nan 8.240 nan 0.000 0.520 231 H N 3.073 122.057 119.070 -0.144 0.000 3.325 231 H HA 0.102 4.658 4.556 0.000 0.000 0.242 231 H C 1.720 177.030 175.328 -0.031 0.000 1.117 231 H CA 0.505 56.440 56.048 -0.188 0.000 1.470 231 H CB 0.121 29.697 29.762 -0.311 0.000 1.573 231 H HN 1.009 nan 8.280 nan 0.000 0.501 232 G N 3.887 112.755 108.800 0.113 0.000 2.462 232 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 232 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 232 G C 1.745 176.711 174.900 0.110 0.000 1.121 232 G CA 0.150 45.313 45.100 0.104 0.000 0.758 232 G HN 0.420 nan 8.290 nan 0.000 0.559 233 M N 0.361 120.028 119.600 0.111 0.000 2.110 233 M HA -0.132 4.348 4.480 0.000 0.000 0.257 233 M C 2.106 178.540 176.300 0.223 0.000 1.071 233 M CA 1.549 56.929 55.300 0.133 0.000 1.096 233 M CB -1.541 31.107 32.600 0.080 0.000 1.300 233 M HN 0.446 nan 8.290 nan 0.000 0.411 234 H N -0.982 118.140 119.070 0.086 0.000 2.524 234 H HA -0.056 4.500 4.556 0.000 0.000 0.282 234 H C 1.953 177.255 175.328 -0.043 0.000 1.016 234 H CA 0.451 56.508 56.048 0.014 0.000 1.270 234 H CB 0.298 30.057 29.762 -0.005 0.000 1.394 234 H HN 0.531 nan 8.280 nan 0.000 0.568 235 E N 0.808 121.083 120.200 0.125 0.000 2.028 235 E HA -0.130 4.220 4.350 0.000 0.000 0.190 235 E C 2.173 178.798 176.600 0.043 0.000 0.984 235 E CA 0.491 56.928 56.400 0.063 0.000 0.800 235 E CB 0.047 29.787 29.700 0.068 0.000 0.758 235 E HN 0.406 nan 8.360 nan 0.000 0.448 236 L N 0.522 121.788 121.223 0.071 0.000 2.081 236 L HA -0.304 4.036 4.340 0.000 0.000 0.212 236 L C 3.096 179.994 176.870 0.047 0.000 1.080 236 L CA 1.961 56.841 54.840 0.067 0.000 0.754 236 L CB -1.130 40.985 42.059 0.094 0.000 0.893 236 L HN 0.384 nan 8.230 nan 0.000 0.433 237 Y N -0.026 120.287 120.300 0.023 0.000 2.139 237 Y HA -0.381 4.169 4.550 0.000 0.000 0.282 237 Y C 2.731 178.555 175.900 -0.128 0.000 1.179 237 Y CA 3.006 61.032 58.100 -0.124 0.000 1.161 237 Y CB -1.268 36.837 38.460 -0.591 0.000 0.970 237 Y HN 0.371 nan 8.280 nan 0.000 0.511 238 K N 0.075 120.418 120.400 -0.095 0.000 2.137 238 K HA 0.423 4.743 4.320 0.000 0.000 0.202 238 K C 1.554 178.151 176.600 -0.004 0.000 1.052 238 K CA 0.979 57.233 56.287 -0.055 0.000 0.961 238 K CB -1.367 31.105 32.500 -0.047 0.000 0.741 238 K HN 1.369 nan 8.250 nan 0.000 0.452 239 S N 0.012 115.717 115.700 0.008 0.000 2.592 239 S HA 0.574 5.044 4.470 0.000 0.000 0.271 239 S C 0.600 175.212 174.600 0.020 0.000 1.326 239 S CA -0.029 58.183 58.200 0.020 0.000 1.024 239 S CB 0.525 63.740 63.200 0.024 0.000 0.921 239 S HN 1.251 nan 8.310 nan 0.000 0.527 240 G N -0.418 108.387 108.800 0.008 0.000 2.691 240 G HA2 0.758 4.718 3.960 0.000 0.000 0.298 240 G HA3 0.758 4.718 3.960 0.000 0.000 0.298 240 G C -0.463 174.417 174.900 -0.034 0.000 1.471 240 G CA 0.351 45.450 45.100 -0.001 0.000 0.912 240 G HN 1.193 nan 8.290 nan 0.000 0.553 247 M N 1.348 120.972 119.600 0.039 0.000 2.245 247 M HA 0.314 4.795 4.480 0.000 0.000 0.312 247 M C 0.212 176.540 176.300 0.047 0.000 1.070 247 M CA -0.015 55.316 55.300 0.051 0.000 1.162 247 M CB 0.620 33.249 32.600 0.049 0.000 1.448 247 M HN 0.290 nan 8.290 nan 0.000 0.446 248 V N 3.545 123.492 119.914 0.056 0.000 2.732 248 V HA 0.169 4.289 4.120 0.000 0.000 0.297 248 V C 0.220 176.340 176.094 0.042 0.000 1.060 248 V CA -0.386 61.944 62.300 0.051 0.000 1.038 248 V CB 1.519 33.378 31.823 0.060 0.000 1.003 248 V HN 1.042 nan 8.190 nan 0.000 0.481 249 S N 4.278 120.002 115.700 0.039 0.000 2.572 249 S HA 0.078 4.548 4.470 0.000 0.000 0.279 249 S C 0.797 175.417 174.600 0.033 0.000 1.341 249 S CA -0.427 57.792 58.200 0.033 0.000 1.043 249 S CB 0.924 64.143 63.200 0.032 0.000 0.887 249 S HN 0.654 nan 8.310 nan 0.000 0.516 250 Q N 0.965 120.780 119.800 0.026 0.000 2.170 250 Q HA -0.126 4.214 4.340 0.000 0.000 0.203 250 Q C 1.972 177.989 176.000 0.029 0.000 0.976 250 Q CA 1.234 57.050 55.803 0.022 0.000 0.858 250 Q CB -0.503 28.244 28.738 0.015 0.000 0.907 250 Q HN 0.845 nan 8.270 nan 0.000 0.433 251 E N 0.299 120.517 120.200 0.030 0.000 2.048 251 E HA -0.168 4.182 4.350 0.000 0.000 0.202 251 E C 1.864 178.506 176.600 0.069 0.000 1.021 251 E CA 1.868 58.289 56.400 0.035 0.000 0.825 251 E CB -0.043 29.674 29.700 0.027 0.000 0.756 251 E HN 0.349 nan 8.360 nan 0.000 0.454 252 T N 1.843 116.443 114.554 0.077 0.000 2.788 252 T HA -0.117 4.234 4.350 0.000 0.000 0.268 252 T C 1.968 176.713 174.700 0.076 0.000 1.044 252 T CA 1.043 63.209 62.100 0.109 0.000 1.139 252 T CB -0.065 68.853 68.868 0.083 0.000 0.867 252 T HN 0.101 nan 8.240 nan 0.000 0.454 253 I N 1.509 122.106 120.570 0.045 0.000 2.142 253 I HA -0.135 4.035 4.170 0.000 0.000 0.240 253 I C 2.450 178.569 176.117 0.004 0.000 1.078 253 I CA 1.503 62.813 61.300 0.016 0.000 1.343 253 I CB -1.086 36.922 38.000 0.013 0.000 1.046 253 I HN 0.272 nan 8.210 nan 0.000 0.405 254 K N 0.263 120.678 120.400 0.024 0.000 2.026 254 K HA -0.254 4.066 4.320 0.000 0.000 0.208 254 K C 2.362 178.990 176.600 0.046 0.000 1.048 254 K CA 1.609 57.907 56.287 0.017 0.000 0.929 254 K CB -0.397 32.115 32.500 0.021 0.000 0.713 254 K HN 0.434 nan 8.250 nan 0.000 0.439 255 H N -0.157 118.890 119.070 -0.037 0.000 2.289 255 H HA -0.154 4.402 4.556 0.000 0.000 0.294 255 H C 1.921 177.210 175.328 -0.065 0.000 1.095 255 H CA 1.874 57.901 56.048 -0.036 0.000 1.256 255 H CB 0.101 29.855 29.762 -0.012 0.000 1.359 255 H HN 0.063 nan 8.280 nan 0.000 0.487 256 V N 1.230 121.036 119.914 -0.181 0.000 2.407 256 V HA -0.236 3.884 4.120 0.000 0.000 0.248 256 V C 2.424 178.319 176.094 -0.332 0.000 1.055 256 V CA 2.000 64.119 62.300 -0.302 0.000 1.049 256 V CB -0.411 31.296 31.823 -0.192 0.000 0.662 256 V HN 0.412 nan 8.190 nan 0.000 0.455 257 K N -0.247 120.027 120.400 -0.211 0.000 2.026 257 K HA -0.177 4.143 4.320 0.000 0.000 0.208 257 K C 1.962 178.429 176.600 -0.221 0.000 1.048 257 K CA 1.686 57.837 56.287 -0.227 0.000 0.929 257 K CB -0.357 32.071 32.500 -0.120 0.000 0.713 257 K HN 0.462 nan 8.250 nan 0.000 0.439 258 D N 1.305 121.635 120.400 -0.115 0.000 2.106 258 D HA -0.187 4.453 4.640 0.000 0.000 0.191 258 D C 2.000 178.228 176.300 -0.119 0.000 0.997 258 D CA 1.119 55.078 54.000 -0.068 0.000 0.834 258 D CB -0.333 40.485 40.800 0.030 0.000 0.956 258 D HN 0.134 nan 8.370 nan 0.000 0.448 259 L N 0.561 121.689 121.223 -0.158 0.000 2.081 259 L HA -0.190 4.150 4.340 0.000 0.000 0.212 259 L C 2.569 179.189 176.870 -0.417 0.000 1.080 259 L CA 0.809 55.534 54.840 -0.192 0.000 0.754 259 L CB -0.354 41.595 42.059 -0.183 0.000 0.893 259 L HN 0.063 nan 8.230 nan 0.000 0.433 260 I N -0.494 119.665 120.570 -0.684 0.000 2.286 260 I HA -0.211 3.959 4.170 0.000 0.000 0.245 260 I C 2.745 178.654 176.117 -0.347 0.000 1.104 260 I CA 1.090 61.913 61.300 -0.795 0.000 1.397 260 I CB -0.388 37.020 38.000 -0.987 0.000 1.072 260 I HN 0.165 nan 8.210 nan 0.000 0.417 261 A N 0.419 123.099 122.820 -0.233 0.000 1.929 261 A HA -0.130 4.191 4.320 0.000 0.000 0.216 261 A C 1.947 179.494 177.584 -0.062 0.000 1.176 261 A CA 1.100 53.070 52.037 -0.112 0.000 0.628 261 A CB -0.451 18.498 19.000 -0.085 0.000 0.816 261 A HN 0.430 nan 8.150 nan 0.000 0.444 262 E N 0.421 120.586 120.200 -0.058 0.000 2.463 262 E HA 0.056 4.406 4.350 0.000 0.000 0.191 262 E C -0.660 175.948 176.600 0.012 0.000 1.083 262 E CA -0.132 56.259 56.400 -0.014 0.000 0.872 262 E CB -0.009 29.691 29.700 -0.001 0.000 0.966 262 E HN 0.426 nan 8.360 nan 0.000 0.491 263 N N 0.303 119.011 118.700 0.012 0.000 2.260 263 N HA 0.077 4.817 4.740 0.000 0.000 0.293 263 N C 0.087 175.637 175.510 0.067 0.000 1.058 263 N CA -0.218 52.870 53.050 0.062 0.000 0.824 263 N CB 1.806 40.373 38.487 0.134 0.000 1.551 263 N HN -0.011 nan 8.380 nan 0.000 0.475 264 E N 1.107 121.348 120.200 0.068 0.000 2.031 264 E HA 0.025 4.375 4.350 0.000 0.000 0.193 264 E C 0.158 176.808 176.600 0.084 0.000 0.994 264 E CA 1.022 57.459 56.400 0.062 0.000 0.800 264 E CB 0.404 30.135 29.700 0.051 0.000 0.752 264 E HN 0.503 nan 8.360 nan 0.000 0.447 265 I N 0.383 121.012 120.570 0.099 0.000 2.465 265 I HA 0.285 4.455 4.170 0.000 0.000 0.291 265 I C -1.112 175.113 176.117 0.180 0.000 1.014 265 I CA -0.895 60.470 61.300 0.109 0.000 1.093 265 I CB 1.746 39.769 38.000 0.038 0.000 1.267 265 I HN -0.053 nan 8.210 nan 0.000 0.431 266 F N 7.063 127.030 119.950 0.029 0.000 2.529 266 F HA 0.690 5.217 4.527 0.000 0.000 0.320 266 F C -1.238 174.580 175.800 0.030 0.000 1.118 266 F CA -0.574 57.437 58.000 0.018 0.000 0.915 266 F CB 1.527 40.513 39.000 -0.024 0.000 1.161 266 F HN 0.030 nan 8.300 nan 0.000 0.445 267 V N 5.782 125.344 119.914 -0.588 0.000 2.509 267 V HA 0.602 4.722 4.120 0.000 0.000 0.289 267 V C -0.424 175.345 176.094 -0.542 0.000 1.026 267 V CA -0.785 61.264 62.300 -0.418 0.000 0.872 267 V CB 1.271 32.984 31.823 -0.184 0.000 1.017 267 V HN 1.013 nan 8.190 nan 0.000 0.436 268 A N 4.079 126.616 122.820 -0.471 0.000 2.309 268 A HA 0.878 5.198 4.320 0.000 0.000 0.290 268 A C 0.356 177.856 177.584 -0.140 0.000 1.206 268 A CA 0.263 52.125 52.037 -0.293 0.000 0.850 268 A CB 0.691 19.626 19.000 -0.109 0.000 1.118 268 A HN 1.222 nan 8.150 nan 0.000 0.523 269 S N 2.452 118.077 115.700 -0.126 0.000 2.705 269 S HA 0.766 5.236 4.470 0.000 0.000 0.280 269 S C -1.065 173.456 174.600 -0.131 0.000 1.174 269 S CA -0.881 57.261 58.200 -0.097 0.000 0.823 269 S CB 1.368 64.525 63.200 -0.072 0.000 1.162 269 S HN 0.620 nan 8.310 nan 0.000 0.487 270 K N 0.723 121.008 120.400 -0.191 0.000 2.371 270 K HA 0.418 4.738 4.320 0.000 0.000 0.251 270 K C 0.897 177.271 176.600 -0.377 0.000 0.934 270 K CA -0.272 55.790 56.287 -0.375 0.000 0.798 270 K CB 1.813 33.953 32.500 -0.600 0.000 1.204 270 K HN 0.854 nan 8.250 nan 0.000 0.427 271 T N -1.243 113.099 114.554 -0.354 0.000 2.849 271 T HA -0.208 4.142 4.350 0.000 0.000 0.270 271 T C 1.554 176.298 174.700 0.073 0.000 1.066 271 T CA 1.382 63.419 62.100 -0.104 0.000 1.130 271 T CB -0.406 68.436 68.868 -0.042 0.000 0.864 271 T HN 0.692 nan 8.240 nan 0.000 0.481 272 Y N -0.449 119.907 120.300 0.092 0.000 2.462 272 Y HA 0.544 5.094 4.550 0.000 0.000 0.261 272 Y C 1.435 177.243 175.900 -0.153 0.000 1.146 272 Y CA -2.333 55.808 58.100 0.069 0.000 1.283 272 Y CB -1.182 37.300 38.460 0.037 0.000 1.090 272 Y HN 0.289 nan 8.280 nan 0.000 0.526 273 C N 5.176 124.358 119.300 -0.198 0.000 2.555 273 C HA 0.260 4.720 4.460 0.000 0.000 0.385 273 C C -0.846 173.704 174.990 -0.732 0.000 1.296 273 C CA -1.852 57.008 59.018 -0.265 0.000 1.757 273 C CB 0.356 28.015 27.740 -0.135 0.000 2.445 273 C HN 0.338 nan 8.230 nan 0.000 0.571 274 P HA -0.115 nan 4.420 nan 0.000 0.215 274 P C 0.720 177.800 177.300 -0.367 0.000 1.153 274 P CA 1.701 64.480 63.100 -0.535 0.000 0.853 274 P CB -0.087 31.324 31.700 -0.482 0.000 0.788 275 Y N -0.473 119.752 120.300 -0.125 0.000 2.293 275 Y HA -0.090 4.460 4.550 0.000 0.000 0.291 275 Y C 2.583 178.436 175.900 -0.077 0.000 1.137 275 Y CA 1.133 59.182 58.100 -0.085 0.000 1.202 275 Y CB -1.336 37.074 38.460 -0.083 0.000 0.990 275 Y HN -0.056 nan 8.280 nan 0.000 0.537 276 S N -1.244 114.463 115.700 0.013 0.000 2.357 276 S HA -0.157 4.313 4.470 0.000 0.000 0.221 276 S C 1.642 176.290 174.600 0.081 0.000 1.031 276 S CA 1.085 59.291 58.200 0.010 0.000 0.982 276 S CB -0.518 62.656 63.200 -0.044 0.000 0.853 276 S HN 0.604 nan 8.310 nan 0.000 0.458 277 H N 1.271 120.348 119.070 0.010 0.000 2.289 277 H HA -0.153 4.403 4.556 0.000 0.000 0.294 277 H C 2.472 177.813 175.328 0.020 0.000 1.095 277 H CA 1.133 57.188 56.048 0.012 0.000 1.256 277 H CB -0.180 29.579 29.762 -0.005 0.000 1.359 277 H HN 0.451 nan 8.280 nan 0.000 0.487 278 A N 1.080 123.990 122.820 0.150 0.000 1.898 278 A HA -0.074 4.246 4.320 0.000 0.000 0.216 278 A C 2.580 180.196 177.584 0.053 0.000 1.181 278 A CA 1.260 53.351 52.037 0.089 0.000 0.620 278 A CB -0.867 18.181 19.000 0.079 0.000 0.819 278 A HN 0.476 nan 8.150 nan 0.000 0.442 279 A N -0.152 122.694 122.820 0.043 0.000 1.908 279 A HA -0.066 4.254 4.320 0.000 0.000 0.218 279 A C 2.181 179.735 177.584 -0.050 0.000 1.181 279 A CA 1.558 53.589 52.037 -0.010 0.000 0.627 279 A CB -0.588 18.403 19.000 -0.016 0.000 0.818 279 A HN 0.476 nan 8.150 nan 0.000 0.445 280 L N -0.340 120.884 121.223 0.002 0.000 2.027 280 L HA -0.176 4.164 4.340 0.000 0.000 0.206 280 L C 2.634 179.530 176.870 0.043 0.000 1.074 280 L CA 1.461 56.307 54.840 0.009 0.000 0.745 280 L CB -0.681 41.497 42.059 0.199 0.000 0.898 280 L HN 0.564 nan 8.230 nan 0.000 0.433 281 N N -0.133 118.618 118.700 0.085 0.000 2.149 281 N HA -0.182 4.558 4.740 0.000 0.000 0.188 281 N C 1.636 177.163 175.510 0.028 0.000 1.019 281 N CA 2.003 55.103 53.050 0.084 0.000 0.857 281 N CB 0.088 38.615 38.487 0.066 0.000 0.997 281 N HN 0.252 nan 8.380 nan 0.000 0.426 282 T N 1.774 116.318 114.554 -0.016 0.000 2.708 282 T HA -0.044 4.306 4.350 0.000 0.000 0.266 282 T C 2.048 176.692 174.700 -0.094 0.000 1.037 282 T CA 0.881 62.955 62.100 -0.042 0.000 1.146 282 T CB -0.092 68.747 68.868 -0.048 0.000 0.865 282 T HN 0.187 nan 8.240 nan 0.000 0.435 283 L N -0.620 120.476 121.223 -0.212 0.000 2.072 283 L HA 0.027 4.368 4.340 0.000 0.000 0.205 283 L C 2.251 178.924 176.870 -0.329 0.000 1.079 283 L CA 1.298 55.924 54.840 -0.356 0.000 0.752 283 L CB -0.420 41.261 42.059 -0.630 0.000 0.906 283 L HN 0.241 nan 8.230 nan 0.000 0.436 284 F N -0.420 119.529 119.950 -0.001 0.000 2.335 284 F HA -0.026 4.501 4.527 0.000 0.000 0.296 284 F C 2.474 178.273 175.800 -0.002 0.000 1.091 284 F CA 0.515 58.513 58.000 -0.003 0.000 1.399 284 F CB -0.199 38.797 39.000 -0.007 0.000 1.067 284 F HN -0.000 nan 8.300 nan 0.000 0.520 285 E N 0.322 120.612 120.200 0.149 0.000 2.110 285 E HA 0.032 4.382 4.350 0.000 0.000 0.194 285 E C 2.160 178.788 176.600 0.048 0.000 0.944 285 E CA 0.381 56.834 56.400 0.090 0.000 0.899 285 E CB -0.507 29.237 29.700 0.073 0.000 0.907 285 E HN 0.078 nan 8.360 nan 0.000 0.473 286 K N 1.099 121.516 120.400 0.028 0.000 2.020 286 K HA -0.068 4.252 4.320 0.000 0.000 0.212 286 K C 2.099 178.703 176.600 0.006 0.000 1.050 286 K CA 1.045 57.339 56.287 0.013 0.000 0.929 286 K CB -0.407 32.095 32.500 0.003 0.000 0.714 286 K HN 0.156 nan 8.250 nan 0.000 0.443 287 L N 1.117 122.336 121.223 -0.006 0.000 2.653 287 L HA 0.118 4.458 4.340 0.000 0.000 0.231 287 L C -0.127 176.747 176.870 0.005 0.000 1.153 287 L CA -0.193 54.640 54.840 -0.011 0.000 0.933 287 L CB -0.259 41.778 42.059 -0.037 0.000 1.175 287 L HN 0.150 nan 8.230 nan 0.000 0.473 288 K N 0.747 121.166 120.400 0.031 0.000 3.602 288 K HA -0.175 4.145 4.320 0.000 0.000 0.274 288 K C -0.283 176.359 176.600 0.069 0.000 0.864 288 K CA 0.029 56.352 56.287 0.060 0.000 0.682 288 K CB -1.550 30.977 32.500 0.044 0.000 1.576 288 K HN 0.102 nan 8.250 nan 0.000 0.447 289 V N 1.043 121.006 119.914 0.081 0.000 2.607 289 V HA 0.175 4.295 4.120 0.000 0.000 0.289 289 V C -1.720 174.496 176.094 0.204 0.000 1.053 289 V CA -1.778 60.573 62.300 0.085 0.000 0.996 289 V CB 1.227 33.039 31.823 -0.019 0.000 0.995 289 V HN 0.196 nan 8.190 nan 0.000 0.476 290 P HA 0.248 nan 4.420 nan 0.000 0.271 290 P C 0.602 178.021 177.300 0.199 0.000 1.226 290 P CA -0.131 63.052 63.100 0.139 0.000 0.765 290 P CB 0.438 32.186 31.700 0.081 0.000 0.835 291 R N 1.681 122.260 120.500 0.131 0.000 2.200 291 R HA -0.122 4.218 4.340 0.000 0.000 0.234 291 R C 1.683 178.033 176.300 0.083 0.000 1.127 291 R CA 1.806 57.945 56.100 0.065 0.000 0.989 291 R CB -0.339 29.871 30.300 -0.149 0.000 0.869 291 R HN 0.579 nan 8.270 nan 0.000 0.459 292 S N -0.158 115.583 115.700 0.068 0.000 2.561 292 S HA 0.046 4.516 4.470 0.000 0.000 0.225 292 S C 1.325 175.968 174.600 0.072 0.000 0.977 292 S CA 0.384 58.617 58.200 0.055 0.000 0.926 292 S CB 0.264 63.487 63.200 0.037 0.000 0.769 292 S HN 0.116 nan 8.310 nan 0.000 0.533 293 K N 0.889 121.348 120.400 0.099 0.000 2.354 293 K HA 0.323 4.643 4.320 0.000 0.000 0.194 293 K C -0.140 176.523 176.600 0.106 0.000 1.045 293 K CA 0.220 56.561 56.287 0.089 0.000 1.026 293 K CB 0.684 33.230 32.500 0.076 0.000 0.866 293 K HN 0.315 nan 8.250 nan 0.000 0.530 294 V N 3.096 123.105 119.914 0.159 0.000 2.357 294 V HA 0.223 4.343 4.120 0.000 0.000 0.284 294 V C -0.471 175.716 176.094 0.154 0.000 1.018 294 V CA -1.052 61.349 62.300 0.168 0.000 0.841 294 V CB 1.363 33.345 31.823 0.265 0.000 0.991 294 V HN 0.024 nan 8.190 nan 0.000 0.437 295 L N 7.789 129.074 121.223 0.103 0.000 2.268 295 L HA 0.529 4.869 4.340 0.000 0.000 0.289 295 L C -0.134 176.709 176.870 -0.045 0.000 1.064 295 L CA 0.498 55.376 54.840 0.064 0.000 0.824 295 L CB 0.919 43.055 42.059 0.128 0.000 1.202 295 L HN 0.438 nan 8.230 nan 0.000 0.433 296 V N 6.024 125.927 119.914 -0.018 0.000 2.863 296 V HA 0.483 4.604 4.120 0.000 0.000 0.307 296 V C 0.122 176.144 176.094 -0.121 0.000 1.061 296 V CA -0.671 61.586 62.300 -0.071 0.000 1.024 296 V CB 1.702 33.546 31.823 0.036 0.000 1.049 296 V HN 0.605 nan 8.190 nan 0.000 0.471 297 L N 3.062 124.185 121.223 -0.167 0.000 2.482 297 L HA 0.401 4.741 4.340 0.000 0.000 0.269 297 L C -0.833 175.974 176.870 -0.105 0.000 0.967 297 L CA -0.543 54.218 54.840 -0.133 0.000 0.851 297 L CB 2.172 44.122 42.059 -0.182 0.000 1.242 297 L HN 0.510 nan 8.230 nan 0.000 0.404 298 Q N 4.541 124.298 119.800 -0.072 0.000 2.566 298 Q HA 0.268 4.608 4.340 0.000 0.000 0.221 298 Q C 1.058 177.018 176.000 -0.067 0.000 1.195 298 Q CA -0.135 55.621 55.803 -0.078 0.000 0.967 298 Q CB 1.271 29.972 28.738 -0.063 0.000 1.337 298 Q HN 0.722 nan 8.270 nan 0.000 0.553 299 L N 1.167 122.346 121.223 -0.072 0.000 2.129 299 L HA -0.261 4.079 4.340 0.000 0.000 0.212 299 L C 1.771 178.625 176.870 -0.026 0.000 1.087 299 L CA 1.254 56.072 54.840 -0.038 0.000 0.757 299 L CB -0.384 41.659 42.059 -0.027 0.000 0.896 299 L HN 0.530 nan 8.230 nan 0.000 0.434 300 N N -1.512 117.151 118.700 -0.062 0.000 2.521 300 N HA -0.127 4.613 4.740 0.000 0.000 0.188 300 N C 0.129 175.646 175.510 0.012 0.000 1.146 300 N CA 0.680 53.724 53.050 -0.010 0.000 0.893 300 N CB -0.104 38.355 38.487 -0.046 0.000 0.975 300 N HN 0.366 nan 8.380 nan 0.000 0.451 301 D N 0.403 120.798 120.400 -0.009 0.000 2.891 301 D HA 0.320 4.960 4.640 0.000 0.000 0.332 301 D C -0.297 176.008 176.300 0.008 0.000 1.369 301 D CA -0.006 53.996 54.000 0.004 0.000 0.827 301 D CB 0.556 41.352 40.800 -0.007 0.000 1.141 301 D HN 0.241 nan 8.370 nan 0.000 0.464 302 M N -0.199 119.410 119.600 0.015 0.000 2.569 302 M HA 0.215 4.695 4.480 0.000 0.000 0.279 302 M C 1.057 177.375 176.300 0.030 0.000 1.253 302 M CA -0.712 54.602 55.300 0.022 0.000 0.867 302 M CB 3.464 36.077 32.600 0.023 0.000 1.727 302 M HN -0.341 nan 8.290 nan 0.000 0.467 303 K N 0.697 121.117 120.400 0.034 0.000 2.062 303 K HA -0.044 4.276 4.320 0.000 0.000 0.205 303 K C 0.656 177.280 176.600 0.040 0.000 1.051 303 K CA 1.744 58.052 56.287 0.035 0.000 0.941 303 K CB 0.338 32.858 32.500 0.034 0.000 0.719 303 K HN 0.575 nan 8.250 nan 0.000 0.440 304 E N -0.129 120.100 120.200 0.048 0.000 2.394 304 E HA 0.127 4.477 4.350 0.000 0.000 0.191 304 E C 0.894 177.522 176.600 0.047 0.000 1.044 304 E CA -0.052 56.381 56.400 0.054 0.000 0.939 304 E CB 0.549 30.295 29.700 0.077 0.000 1.089 304 E HN 0.498 nan 8.360 nan 0.000 0.456 305 G N 0.914 109.737 108.800 0.038 0.000 2.491 305 G HA2 -0.356 3.604 3.960 0.000 0.000 0.218 305 G HA3 -0.356 3.604 3.960 0.000 0.000 0.218 305 G C 1.616 176.539 174.900 0.038 0.000 1.180 305 G CA 0.999 46.118 45.100 0.032 0.000 0.774 305 G HN 0.443 nan 8.290 nan 0.000 0.562 306 A N 1.062 123.906 122.820 0.040 0.000 1.859 306 A HA -0.143 4.177 4.320 0.000 0.000 0.217 306 A C 2.120 179.732 177.584 0.046 0.000 1.198 306 A CA 2.216 54.278 52.037 0.042 0.000 0.629 306 A CB -0.719 18.304 19.000 0.038 0.000 0.830 306 A HN 0.361 nan 8.150 nan 0.000 0.446 307 D N -0.135 120.293 120.400 0.047 0.000 2.116 307 D HA -0.172 4.468 4.640 0.000 0.000 0.193 307 D C 1.976 178.309 176.300 0.055 0.000 0.998 307 D CA 1.636 55.668 54.000 0.052 0.000 0.836 307 D CB -0.342 40.491 40.800 0.056 0.000 0.951 307 D HN 0.528 nan 8.370 nan 0.000 0.449 308 I N 0.846 121.445 120.570 0.048 0.000 2.099 308 I HA -0.327 3.843 4.170 0.000 0.000 0.239 308 I C 2.814 178.972 176.117 0.069 0.000 1.066 308 I CA 1.280 62.604 61.300 0.040 0.000 1.324 308 I CB -0.361 37.656 38.000 0.029 0.000 1.037 308 I HN 0.022 nan 8.210 nan 0.000 0.401 309 Q N 0.874 120.718 119.800 0.073 0.000 2.135 309 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 309 Q C 2.210 178.280 176.000 0.116 0.000 0.981 309 Q CA 2.064 57.924 55.803 0.095 0.000 0.856 309 Q CB -0.099 28.682 28.738 0.072 0.000 0.902 309 Q HN 0.552 nan 8.270 nan 0.000 0.425 310 A N 0.844 123.721 122.820 0.094 0.000 1.845 310 A HA -0.146 4.174 4.320 0.000 0.000 0.215 310 A C 2.363 180.038 177.584 0.151 0.000 1.195 310 A CA 1.852 53.956 52.037 0.112 0.000 0.616 310 A CB -1.335 17.711 19.000 0.077 0.000 0.832 310 A HN 0.585 nan 8.150 nan 0.000 0.443 311 A N -0.505 122.378 122.820 0.104 0.000 1.948 311 A HA -0.132 4.188 4.320 0.000 0.000 0.220 311 A C 2.215 179.854 177.584 0.091 0.000 1.177 311 A CA 1.685 53.771 52.037 0.081 0.000 0.636 311 A CB -0.676 18.350 19.000 0.044 0.000 0.815 311 A HN 0.498 nan 8.150 nan 0.000 0.449 312 L N -2.280 119.016 121.223 0.121 0.000 1.989 312 L HA -0.232 4.108 4.340 0.000 0.000 0.211 312 L C 2.572 179.547 176.870 0.175 0.000 1.071 312 L CA 2.133 57.068 54.840 0.157 0.000 0.749 312 L CB -0.645 41.539 42.059 0.208 0.000 0.890 312 L HN 0.639 nan 8.230 nan 0.000 0.431 313 Y N 0.832 121.181 120.300 0.081 0.000 2.114 313 Y HA -0.360 4.190 4.550 0.000 0.000 0.282 313 Y C 2.502 178.428 175.900 0.045 0.000 1.165 313 Y CA 2.019 60.156 58.100 0.062 0.000 1.148 313 Y CB -0.014 38.474 38.460 0.047 0.000 0.972 313 Y HN 0.143 nan 8.280 nan 0.000 0.504 314 E N 0.374 120.584 120.200 0.017 0.000 2.204 314 E HA -0.172 4.178 4.350 0.000 0.000 0.195 314 E C 1.892 178.427 176.600 -0.108 0.000 0.990 314 E CA 1.669 58.024 56.400 -0.074 0.000 0.821 314 E CB -0.285 29.442 29.700 0.044 0.000 0.750 314 E HN 0.679 nan 8.360 nan 0.000 0.477 315 I N 0.028 120.569 120.570 -0.047 0.000 2.852 315 I HA -0.066 4.104 4.170 0.000 0.000 0.264 315 I C 1.239 177.342 176.117 -0.023 0.000 1.179 315 I CA 1.030 62.318 61.300 -0.019 0.000 1.480 315 I CB -0.040 37.976 38.000 0.027 0.000 1.111 315 I HN 0.225 nan 8.210 nan 0.000 0.441 316 N N -1.225 117.445 118.700 -0.050 0.000 2.082 316 N HA 0.145 4.885 4.740 0.000 0.000 0.228 316 N C 1.340 176.722 175.510 -0.213 0.000 1.341 316 N CA 0.539 53.520 53.050 -0.115 0.000 0.873 316 N CB 1.413 39.883 38.487 -0.029 0.000 1.137 316 N HN 0.146 nan 8.380 nan 0.000 0.505 317 G N 1.356 109.960 108.800 -0.327 0.000 2.234 317 G HA2 -0.392 3.568 3.960 0.000 0.000 0.260 317 G HA3 -0.392 3.568 3.960 0.000 0.000 0.260 317 G C -0.076 174.848 174.900 0.040 0.000 0.987 317 G CA 0.513 45.347 45.100 -0.444 0.000 0.625 317 G HN 0.561 nan 8.290 nan 0.000 0.532 318 Q N 0.156 120.030 119.800 0.123 0.000 2.314 318 Q HA 0.554 4.894 4.340 0.000 0.000 0.258 318 Q C 1.326 177.528 176.000 0.336 0.000 0.954 318 Q CA -0.438 55.496 55.803 0.218 0.000 0.890 318 Q CB 0.354 29.217 28.738 0.209 0.000 1.210 318 Q HN 0.425 nan 8.270 nan 0.000 0.410 319 R N 1.323 121.962 120.500 0.231 0.000 2.437 319 R HA 0.117 4.457 4.340 0.000 0.000 0.257 319 R C 0.014 176.362 176.300 0.080 0.000 0.927 319 R CA 0.432 56.606 56.100 0.123 0.000 1.078 319 R CB 0.909 31.199 30.300 -0.016 0.000 1.161 319 R HN 0.715 nan 8.270 nan 0.000 0.529 320 T N -1.517 113.090 114.554 0.087 0.000 2.932 320 T HA 0.525 4.875 4.350 0.000 0.000 0.289 320 T C 0.173 174.911 174.700 0.063 0.000 1.039 320 T CA -0.793 61.344 62.100 0.063 0.000 1.024 320 T CB 2.145 71.034 68.868 0.036 0.000 1.090 320 T HN -0.084 nan 8.240 nan 0.000 0.496 321 V N -0.884 119.061 119.914 0.051 0.000 2.612 321 V HA 0.788 4.908 4.120 0.000 0.000 0.301 321 V C -2.612 173.503 176.094 0.036 0.000 1.046 321 V CA -2.751 59.567 62.300 0.031 0.000 0.946 321 V CB 1.001 32.824 31.823 0.001 0.000 1.003 321 V HN 0.915 nan 8.190 nan 0.000 0.459 322 P HA 0.226 nan 4.420 nan 0.000 0.276 322 P C -1.004 176.294 177.300 -0.003 0.000 1.230 322 P CA -0.027 63.068 63.100 -0.008 0.000 0.776 322 P CB 0.614 32.306 31.700 -0.014 0.000 0.888 323 N N 3.212 121.918 118.700 0.010 0.000 2.558 323 N HA 0.344 5.084 4.740 0.000 0.000 0.242 323 N C -0.482 175.056 175.510 0.047 0.000 0.979 323 N CA -0.587 52.495 53.050 0.053 0.000 0.931 323 N CB 0.309 38.903 38.487 0.177 0.000 1.122 323 N HN 0.325 nan 8.380 nan 0.000 0.508 324 I N 2.537 123.054 120.570 -0.088 0.000 2.488 324 I HA 0.374 4.545 4.170 0.000 0.000 0.299 324 I C -0.823 175.207 176.117 -0.146 0.000 0.984 324 I CA -0.613 60.657 61.300 -0.050 0.000 1.250 324 I CB 0.953 38.895 38.000 -0.096 0.000 1.389 324 I HN 0.411 nan 8.210 nan 0.000 0.488 325 Y N 4.487 124.769 120.300 -0.030 0.000 2.588 325 Y HA 0.676 5.226 4.550 0.000 0.000 0.343 325 Y C -0.563 175.347 175.900 0.016 0.000 1.065 325 Y CA -0.721 57.366 58.100 -0.022 0.000 1.038 325 Y CB 2.230 40.714 38.460 0.039 0.000 1.297 325 Y HN 0.257 nan 8.280 nan 0.000 0.467 326 I N 1.864 122.536 120.570 0.169 0.000 2.586 326 I HA 0.207 4.377 4.170 0.000 0.000 0.288 326 I C -0.281 175.894 176.117 0.097 0.000 1.147 326 I CA -0.752 60.609 61.300 0.103 0.000 1.047 326 I CB 1.900 39.922 38.000 0.037 0.000 1.244 326 I HN 0.793 nan 8.210 nan 0.000 0.429 327 N N 4.332 123.081 118.700 0.083 0.000 2.727 327 N HA -0.238 4.503 4.740 0.000 0.000 0.249 327 N C 1.018 176.570 175.510 0.070 0.000 1.048 327 N CA 0.771 53.857 53.050 0.060 0.000 0.714 327 N CB -0.253 38.259 38.487 0.041 0.000 0.959 327 N HN 1.220 nan 8.380 nan 0.000 0.544 328 G N -0.713 108.146 108.800 0.098 0.000 2.234 328 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 328 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 328 G C -0.012 175.029 174.900 0.235 0.000 0.987 328 G CA 0.878 46.044 45.100 0.109 0.000 0.625 328 G HN 0.481 nan 8.290 nan 0.000 0.532 329 K N 0.998 121.515 120.400 0.195 0.000 2.201 329 K HA 0.376 4.696 4.320 0.000 0.000 0.278 329 K C -0.004 176.605 176.600 0.014 0.000 1.027 329 K CA -0.829 55.533 56.287 0.126 0.000 0.909 329 K CB 0.928 33.458 32.500 0.049 0.000 1.062 329 K HN 0.314 nan 8.250 nan 0.000 0.465 330 H N 3.287 122.155 119.070 -0.337 0.000 2.722 330 H HA 0.068 4.624 4.556 0.000 0.000 0.328 330 H C 0.307 175.367 175.328 -0.445 0.000 1.067 330 H CA 0.262 55.737 56.048 -0.954 0.000 1.447 330 H CB 0.809 30.055 29.762 -0.860 0.000 1.469 330 H HN 0.501 nan 8.280 nan 0.000 0.544 331 I N 3.627 123.929 120.570 -0.446 0.000 3.194 331 I HA 0.188 4.358 4.170 0.000 0.000 0.271 331 I C 1.774 177.879 176.117 -0.021 0.000 1.150 331 I CA 1.336 62.550 61.300 -0.144 0.000 1.440 331 I CB -0.098 37.808 38.000 -0.157 0.000 1.276 331 I HN 0.938 nan 8.210 nan 0.000 0.457 332 G N -0.729 107.949 108.800 -0.202 0.000 2.254 332 G HA2 0.172 4.132 3.960 0.000 0.000 0.193 332 G HA3 0.172 4.132 3.960 0.000 0.000 0.193 332 G C 0.145 175.021 174.900 -0.040 0.000 1.233 332 G CA -0.352 44.803 45.100 0.092 0.000 1.290 332 G HN 0.587 nan 8.290 nan 0.000 0.517 333 G N -0.785 107.993 108.800 -0.037 0.000 2.990 333 G HA2 0.476 4.436 3.960 0.000 0.000 0.208 333 G HA3 0.476 4.436 3.960 0.000 0.000 0.208 333 G C 0.741 175.590 174.900 -0.085 0.000 1.334 333 G CA 0.991 46.048 45.100 -0.071 0.000 1.024 333 G HN 0.860 nan 8.290 nan 0.000 0.574 334 N N 0.205 118.846 118.700 -0.099 0.000 2.106 334 N HA -0.113 4.627 4.740 0.000 0.000 0.188 334 N C 1.832 177.287 175.510 -0.092 0.000 1.029 334 N CA 2.187 55.194 53.050 -0.072 0.000 0.848 334 N CB -0.200 38.278 38.487 -0.015 0.000 1.007 334 N HN 0.533 nan 8.380 nan 0.000 0.423 335 D N -0.827 119.485 120.400 -0.147 0.000 2.178 335 D HA -0.136 4.504 4.640 0.000 0.000 0.201 335 D C 0.953 177.206 176.300 -0.077 0.000 0.980 335 D CA 1.307 55.232 54.000 -0.125 0.000 0.842 335 D CB -0.544 40.157 40.800 -0.166 0.000 0.948 335 D HN 0.375 nan 8.370 nan 0.000 0.472 336 D N -0.255 120.101 120.400 -0.073 0.000 2.144 336 D HA -0.064 4.576 4.640 0.000 0.000 0.200 336 D C 1.794 178.065 176.300 -0.049 0.000 0.978 336 D CA 0.394 54.363 54.000 -0.051 0.000 0.833 336 D CB -0.170 40.605 40.800 -0.041 0.000 0.961 336 D HN 0.115 nan 8.370 nan 0.000 0.470 337 L N 0.541 121.730 121.223 -0.057 0.000 2.093 337 L HA -0.141 4.199 4.340 0.000 0.000 0.208 337 L C 1.808 178.652 176.870 -0.043 0.000 1.085 337 L CA 1.587 56.394 54.840 -0.054 0.000 0.755 337 L CB -0.264 41.758 42.059 -0.061 0.000 0.904 337 L HN -0.077 nan 8.230 nan 0.000 0.435 338 Q N -0.407 119.369 119.800 -0.040 0.000 2.123 338 Q HA -0.203 4.137 4.340 0.000 0.000 0.199 338 Q C 2.029 178.014 176.000 -0.024 0.000 0.966 338 Q CA 1.405 57.191 55.803 -0.028 0.000 0.845 338 Q CB -0.248 28.476 28.738 -0.024 0.000 0.907 338 Q HN 0.657 nan 8.270 nan 0.000 0.439 339 E N 1.413 121.595 120.200 -0.029 0.000 2.021 339 E HA -0.183 4.167 4.350 0.000 0.000 0.200 339 E C 1.918 178.506 176.600 -0.020 0.000 1.015 339 E CA 1.498 57.884 56.400 -0.023 0.000 0.824 339 E CB -0.553 29.131 29.700 -0.026 0.000 0.762 339 E HN 0.348 nan 8.360 nan 0.000 0.454 340 L N -0.174 121.034 121.223 -0.024 0.000 2.265 340 L HA -0.064 4.276 4.340 0.000 0.000 0.215 340 L C 2.872 179.730 176.870 -0.020 0.000 1.117 340 L CA 0.867 55.694 54.840 -0.022 0.000 0.782 340 L CB -0.541 41.502 42.059 -0.026 0.000 0.914 340 L HN 0.133 nan 8.230 nan 0.000 0.441 341 R N 0.555 121.042 120.500 -0.021 0.000 2.075 341 R HA -0.118 4.222 4.340 0.000 0.000 0.232 341 R C 2.092 178.385 176.300 -0.012 0.000 1.126 341 R CA 1.372 57.462 56.100 -0.018 0.000 0.963 341 R CB -0.046 30.243 30.300 -0.019 0.000 0.858 341 R HN 0.507 nan 8.270 nan 0.000 0.435 342 E N -0.555 119.638 120.200 -0.011 0.000 2.028 342 E HA -0.113 4.237 4.350 0.000 0.000 0.190 342 E C 1.758 178.354 176.600 -0.007 0.000 0.984 342 E CA 1.710 58.105 56.400 -0.007 0.000 0.800 342 E CB -0.194 29.503 29.700 -0.006 0.000 0.758 342 E HN 0.386 nan 8.360 nan 0.000 0.448 343 T N -1.974 112.575 114.554 -0.009 0.000 3.077 343 T HA 0.002 4.352 4.350 0.000 0.000 0.269 343 T C 1.612 176.307 174.700 -0.007 0.000 1.146 343 T CA 0.843 62.938 62.100 -0.008 0.000 1.091 343 T CB -0.172 68.691 68.868 -0.009 0.000 0.892 343 T HN 0.384 nan 8.240 nan 0.000 0.533 344 G N 0.971 109.766 108.800 -0.008 0.000 2.179 344 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 344 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 344 G C 0.669 175.564 174.900 -0.009 0.000 0.977 344 G CA 0.520 45.615 45.100 -0.008 0.000 0.641 344 G HN 0.574 nan 8.290 nan 0.000 0.533 345 E N -0.643 119.551 120.200 -0.010 0.000 2.085 345 E HA -0.087 4.263 4.350 0.000 0.000 0.194 345 E C 2.495 179.087 176.600 -0.012 0.000 0.994 345 E CA 1.284 57.677 56.400 -0.011 0.000 0.801 345 E CB -0.121 29.572 29.700 -0.012 0.000 0.743 345 E HN 0.453 nan 8.360 nan 0.000 0.453 346 L N 1.774 122.987 121.223 -0.016 0.000 1.989 346 L HA -0.258 4.082 4.340 0.000 0.000 0.211 346 L C 2.309 179.169 176.870 -0.016 0.000 1.071 346 L CA 2.149 56.977 54.840 -0.020 0.000 0.749 346 L CB -0.660 41.383 42.059 -0.027 0.000 0.890 346 L HN 0.123 nan 8.230 nan 0.000 0.431 347 E N -0.322 119.870 120.200 -0.014 0.000 2.136 347 E HA -0.337 4.013 4.350 0.000 0.000 0.202 347 E C 1.926 178.522 176.600 -0.007 0.000 1.019 347 E CA 1.951 58.345 56.400 -0.010 0.000 0.819 347 E CB -0.244 29.451 29.700 -0.007 0.000 0.739 347 E HN 0.822 nan 8.360 nan 0.000 0.458 348 E N 0.179 120.375 120.200 -0.006 0.000 2.208 348 E HA -0.154 4.196 4.350 0.000 0.000 0.193 348 E C 2.239 178.838 176.600 -0.002 0.000 0.988 348 E CA 0.783 57.181 56.400 -0.003 0.000 0.828 348 E CB -0.283 29.416 29.700 -0.003 0.000 0.763 348 E HN 0.355 nan 8.360 nan 0.000 0.478 349 L N 0.570 121.791 121.223 -0.005 0.000 2.156 349 L HA -0.063 4.277 4.340 0.000 0.000 0.208 349 L C 2.405 179.274 176.870 -0.001 0.000 1.095 349 L CA 0.774 55.613 54.840 -0.003 0.000 0.770 349 L CB -0.201 41.854 42.059 -0.007 0.000 0.914 349 L HN 0.208 nan 8.230 nan 0.000 0.439 350 L N -1.137 120.083 121.223 -0.005 0.000 2.307 350 L HA -0.064 4.276 4.340 0.000 0.000 0.211 350 L C 2.504 179.375 176.870 0.002 0.000 1.099 350 L CA 0.334 55.172 54.840 -0.004 0.000 0.816 350 L CB -0.457 41.595 42.059 -0.012 0.000 0.952 350 L HN 0.276 nan 8.230 nan 0.000 0.455 351 E N 1.377 121.577 120.200 0.001 0.000 2.055 351 E HA -0.255 4.095 4.350 0.000 0.000 0.209 351 E C -0.506 176.098 176.600 0.007 0.000 1.036 351 E CA 2.455 58.857 56.400 0.004 0.000 0.849 351 E CB -0.981 28.721 29.700 0.003 0.000 0.767 351 E HN 0.305 nan 8.360 nan 0.000 0.461 352 P HA -0.166 nan 4.420 nan 0.000 0.215 352 P C 1.865 179.172 177.300 0.012 0.000 1.157 352 P CA 1.463 64.569 63.100 0.009 0.000 0.868 352 P CB -0.321 31.384 31.700 0.009 0.000 0.788 353 I N -1.108 119.470 120.570 0.013 0.000 2.264 353 I HA -0.174 3.996 4.170 0.000 0.000 0.248 353 I C 1.844 177.972 176.117 0.018 0.000 1.111 353 I CA 0.925 62.236 61.300 0.018 0.000 1.382 353 I CB -0.462 37.549 38.000 0.018 0.000 1.060 353 I HN -0.085 nan 8.210 nan 0.000 0.418 354 L N 0.000 121.232 121.223 0.015 0.000 2.949 354 L HA 0.000 4.340 4.340 0.000 0.000 0.249 354 L CA 0.000 54.850 54.840 0.016 0.000 0.813 354 L CB 0.000 42.067 42.059 0.014 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502