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 2x5k_1_O DATA FIRST_RESID 0 DATA SEQUENCE TVRVAINGFG RIGRNVVRAL YERAEITVVA INELAXDAAG MAHLLKYDTS DATA SEQUENCE HGRFAWEVRQ ERDQLFVGDD AIRVLHERSL QSLPWRELGV DVVLDCTGVY DATA SEQUENCE GSREHGEAHI AAGAKKVLFS HPSNLDATVV YGVNQDQLRA EHRIVSNASA DATA SEQUENCE TTNSIIPVIK LLDDAYGIES GTVTTIHSAM HDQQVIXXXX XXDLRRTRAA DATA SEQUENCE SQSIIPVDTK LAAGITRFFP QFNDRFEAIA VRVPTINVTA IDLSVTVKKP DATA SEQUENCE VKANEVNLLL QKAAQGAFHG IVDYTELPLV SVDFNHDPHS AIVDGTQTRV DATA SEQUENCE SGAHLIKTLV WCDNEWGFAN RMLDTTLAMA TVAFR 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.641 174.700 -0.099 0.000 1.109 0 T CA 0.000 62.039 62.100 -0.102 0.000 1.349 0 T CB 0.000 68.813 68.868 -0.091 0.000 0.612 1 V N 2.259 122.108 119.914 -0.108 0.000 2.493 1 V HA 0.206 4.326 4.120 -0.000 0.000 0.292 1 V C 0.924 176.958 176.094 -0.100 0.000 1.016 1 V CA 0.025 62.270 62.300 -0.092 0.000 1.097 1 V CB -0.432 31.329 31.823 -0.104 0.000 0.947 1 V HN 0.730 nan 8.190 nan 0.000 0.479 2 R N 3.901 124.349 120.500 -0.087 0.000 2.216 2 R HA 0.522 4.862 4.340 -0.000 0.000 0.332 2 R C -0.357 175.849 176.300 -0.157 0.000 1.056 2 R CA -0.345 55.692 56.100 -0.106 0.000 0.901 2 R CB 1.276 31.529 30.300 -0.078 0.000 1.039 2 R HN 0.716 nan 8.270 nan 0.000 0.456 3 V N -0.314 119.490 119.914 -0.183 0.000 2.715 3 V HA 0.937 5.057 4.120 -0.000 0.000 0.310 3 V C -0.318 175.599 176.094 -0.296 0.000 1.054 3 V CA -0.955 61.195 62.300 -0.249 0.000 0.928 3 V CB 1.880 33.568 31.823 -0.225 0.000 1.007 3 V HN 0.781 nan 8.190 nan 0.000 0.437 4 A N 4.398 126.947 122.820 -0.451 0.000 2.355 4 A HA 0.911 5.231 4.320 -0.000 0.000 0.324 4 A C -0.701 176.657 177.584 -0.377 0.000 1.117 4 A CA -0.834 50.906 52.037 -0.496 0.000 0.785 4 A CB 1.251 19.610 19.000 -1.069 0.000 1.254 4 A HN 0.940 nan 8.150 nan 0.000 0.453 5 I N 1.872 122.335 120.570 -0.178 0.000 2.339 5 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 5 I C -0.298 175.870 176.117 0.085 0.000 0.994 5 I CA -0.490 60.779 61.300 -0.052 0.000 1.191 5 I CB 1.695 39.713 38.000 0.030 0.000 1.343 5 I HN 0.654 nan 8.210 nan 0.000 0.458 6 N N 4.951 123.732 118.700 0.135 0.000 2.457 6 N HA 0.631 5.371 4.740 -0.000 0.000 0.250 6 N C -0.404 175.274 175.510 0.280 0.000 0.982 6 N CA 0.216 53.438 53.050 0.287 0.000 0.941 6 N CB 1.166 39.898 38.487 0.409 0.000 1.120 6 N HN 0.847 nan 8.380 nan 0.000 0.505 7 G N 2.454 111.424 108.800 0.284 0.000 3.367 7 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.686 7 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.686 7 G C -1.061 174.054 174.900 0.359 0.000 1.146 7 G CA -0.821 44.452 45.100 0.289 0.000 0.913 7 G HN 0.429 nan 8.290 nan 0.000 0.554 8 F N 3.488 123.505 119.950 0.112 0.000 2.818 8 F HA 0.546 5.072 4.527 -0.000 0.000 0.369 8 F C 1.146 177.000 175.800 0.090 0.000 1.327 8 F CA -0.122 57.932 58.000 0.091 0.000 1.211 8 F CB 0.297 39.350 39.000 0.090 0.000 1.036 8 F HN 0.781 nan 8.300 nan 0.000 0.510 9 G N 0.632 109.486 108.800 0.090 0.000 2.582 9 G HA2 0.155 4.115 3.960 -0.000 0.000 0.232 9 G HA3 0.155 4.115 3.960 -0.000 0.000 0.232 9 G C 1.173 176.033 174.900 -0.066 0.000 1.458 9 G CA -0.456 44.652 45.100 0.014 0.000 1.062 9 G HN 0.245 nan 8.290 nan 0.000 0.566 10 R N -1.006 119.492 120.500 -0.004 0.000 2.096 10 R HA -0.099 4.241 4.340 -0.000 0.000 0.240 10 R C 2.532 178.836 176.300 0.006 0.000 1.139 10 R CA 1.505 57.613 56.100 0.013 0.000 0.952 10 R CB -0.524 29.835 30.300 0.098 0.000 0.854 10 R HN 0.473 nan 8.270 nan 0.000 0.436 11 I N -0.141 120.460 120.570 0.052 0.000 2.179 11 I HA -0.178 3.991 4.170 -0.000 0.000 0.242 11 I C 2.605 178.729 176.117 0.012 0.000 1.088 11 I CA 1.578 62.922 61.300 0.074 0.000 1.357 11 I CB -0.868 37.226 38.000 0.157 0.000 1.051 11 I HN 0.330 nan 8.210 nan 0.000 0.409 12 G N 0.784 109.601 108.800 0.029 0.000 2.418 12 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 12 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 12 G C 1.837 176.702 174.900 -0.059 0.000 1.158 12 G CA 0.333 45.481 45.100 0.081 0.000 0.771 12 G HN 0.293 nan 8.290 nan 0.000 0.545 13 R N 0.193 120.439 120.500 -0.424 0.000 2.075 13 R HA -0.026 4.314 4.340 -0.000 0.000 0.232 13 R C 2.336 178.478 176.300 -0.263 0.000 1.126 13 R CA 1.131 56.842 56.100 -0.649 0.000 0.963 13 R CB -0.331 29.521 30.300 -0.747 0.000 0.858 13 R HN 0.248 nan 8.270 nan 0.000 0.435 14 N N 0.534 119.146 118.700 -0.146 0.000 2.223 14 N HA -0.110 4.629 4.740 -0.000 0.000 0.185 14 N C 1.882 177.283 175.510 -0.183 0.000 1.016 14 N CA 0.873 53.881 53.050 -0.070 0.000 0.863 14 N CB -0.237 38.261 38.487 0.019 0.000 0.983 14 N HN 0.010 nan 8.380 nan 0.000 0.429 15 V N 0.845 120.660 119.914 -0.164 0.000 2.295 15 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 15 V C 2.429 178.428 176.094 -0.158 0.000 1.049 15 V CA 1.161 63.337 62.300 -0.206 0.000 1.024 15 V CB -0.453 31.284 31.823 -0.143 0.000 0.648 15 V HN 0.055 nan 8.190 nan 0.000 0.447 16 V N -0.225 119.662 119.914 -0.045 0.000 2.295 16 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 16 V C 2.565 178.661 176.094 0.003 0.000 1.049 16 V CA 2.167 64.493 62.300 0.044 0.000 1.024 16 V CB -0.811 31.131 31.823 0.199 0.000 0.648 16 V HN 0.467 nan 8.190 nan 0.000 0.447 17 R N 0.094 120.473 120.500 -0.202 0.000 2.083 17 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 17 R C 2.438 178.804 176.300 0.109 0.000 1.137 17 R CA 1.623 57.583 56.100 -0.234 0.000 0.951 17 R CB -0.654 29.547 30.300 -0.165 0.000 0.851 17 R HN 0.541 nan 8.270 nan 0.000 0.434 18 A N 1.105 123.830 122.820 -0.160 0.000 1.972 18 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 18 A C 2.067 179.517 177.584 -0.223 0.000 1.169 18 A CA 0.976 52.765 52.037 -0.413 0.000 0.635 18 A CB -0.429 17.999 19.000 -0.954 0.000 0.810 18 A HN 0.255 nan 8.150 nan 0.000 0.446 19 L N -1.287 119.803 121.223 -0.222 0.000 2.012 19 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 19 L C 2.272 178.896 176.870 -0.411 0.000 1.073 19 L CA 2.086 56.737 54.840 -0.316 0.000 0.748 19 L CB -0.847 40.994 42.059 -0.363 0.000 0.891 19 L HN 0.482 nan 8.230 nan 0.000 0.431 20 Y N 0.062 120.193 120.300 -0.282 0.000 2.184 20 Y HA -0.078 4.472 4.550 -0.000 0.000 0.290 20 Y C 2.307 178.004 175.900 -0.339 0.000 1.129 20 Y CA 1.347 59.100 58.100 -0.579 0.000 1.144 20 Y CB -0.383 37.248 38.460 -1.382 0.000 0.995 20 Y HN 0.236 nan 8.280 nan 0.000 0.513 21 E N 0.167 120.419 120.200 0.086 0.000 2.527 21 E HA -0.138 4.212 4.350 -0.000 0.000 0.204 21 E C 0.940 177.712 176.600 0.286 0.000 1.132 21 E CA 0.555 57.193 56.400 0.396 0.000 0.905 21 E CB 0.053 30.105 29.700 0.586 0.000 0.875 21 E HN 0.202 nan 8.360 nan 0.000 0.548 22 R N -2.454 117.876 120.500 -0.284 0.000 1.824 22 R HA -0.082 4.258 4.340 -0.000 0.000 0.369 22 R C 1.022 177.213 176.300 -0.182 0.000 0.207 22 R CA 1.021 56.919 56.100 -0.337 0.000 1.427 22 R CB -1.725 28.282 30.300 -0.489 0.000 1.829 22 R HN 0.095 nan 8.270 nan 0.000 0.191 23 A N 0.421 123.168 122.820 -0.122 0.000 2.066 23 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 23 A C 1.529 179.055 177.584 -0.096 0.000 1.157 23 A CA 1.579 53.568 52.037 -0.080 0.000 0.670 23 A CB -0.197 18.773 19.000 -0.050 0.000 0.804 23 A HN 0.507 nan 8.150 nan 0.000 0.453 24 E N -1.428 118.698 120.200 -0.122 0.000 2.434 24 E HA 0.366 4.716 4.350 -0.000 0.000 0.207 24 E C -0.291 176.226 176.600 -0.138 0.000 0.929 24 E CA 0.179 56.505 56.400 -0.124 0.000 1.001 24 E CB 0.683 30.309 29.700 -0.123 0.000 1.016 24 E HN 0.552 nan 8.360 nan 0.000 0.502 25 I N 0.505 120.978 120.570 -0.163 0.000 2.582 25 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 25 I C -0.795 175.211 176.117 -0.185 0.000 1.066 25 I CA -0.653 60.543 61.300 -0.172 0.000 1.053 25 I CB 2.525 40.406 38.000 -0.198 0.000 1.241 25 I HN -0.212 nan 8.210 nan 0.000 0.421 26 T N 4.905 119.371 114.554 -0.148 0.000 2.792 26 T HA 0.363 4.713 4.350 -0.000 0.000 0.280 26 T C -0.259 174.372 174.700 -0.116 0.000 0.990 26 T CA -0.453 61.574 62.100 -0.122 0.000 0.960 26 T CB 1.760 70.581 68.868 -0.078 0.000 0.939 26 T HN 0.153 nan 8.240 nan 0.000 0.439 27 V N 4.971 124.828 119.914 -0.096 0.000 2.427 27 V HA 0.085 4.205 4.120 -0.000 0.000 0.268 27 V C 1.512 177.565 176.094 -0.068 0.000 1.046 27 V CA -0.004 62.245 62.300 -0.086 0.000 0.970 27 V CB 0.768 32.565 31.823 -0.042 0.000 1.001 27 V HN 0.895 nan 8.190 nan 0.000 0.476 28 V N 2.391 122.251 119.914 -0.090 0.000 3.174 28 V HA 0.655 4.775 4.120 -0.000 0.000 0.254 28 V C 0.702 176.764 176.094 -0.054 0.000 1.120 28 V CA 0.848 63.111 62.300 -0.063 0.000 1.114 28 V CB -0.111 31.679 31.823 -0.055 0.000 0.756 28 V HN 0.876 nan 8.190 nan 0.000 0.467 29 A N -0.218 122.564 122.820 -0.064 0.000 2.604 29 A HA 0.836 5.156 4.320 -0.000 0.000 0.295 29 A C -1.351 176.202 177.584 -0.052 0.000 1.067 29 A CA -0.554 51.469 52.037 -0.024 0.000 0.683 29 A CB 1.547 20.631 19.000 0.139 0.000 1.281 29 A HN 0.270 nan 8.150 nan 0.000 0.407 30 I N 1.387 121.900 120.570 -0.094 0.000 2.498 30 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 30 I C -0.496 175.588 176.117 -0.056 0.000 1.032 30 I CA -0.573 60.642 61.300 -0.141 0.000 1.073 30 I CB 2.363 40.076 38.000 -0.479 0.000 1.251 30 I HN 0.687 nan 8.210 nan 0.000 0.426 31 N N 4.395 123.148 118.700 0.089 0.000 2.408 31 N HA 0.560 5.300 4.740 -0.000 0.000 0.280 31 N C -1.203 174.390 175.510 0.139 0.000 1.002 31 N CA -0.188 52.921 53.050 0.098 0.000 0.907 31 N CB 1.194 39.784 38.487 0.171 0.000 1.161 31 N HN 0.537 nan 8.380 nan 0.000 0.488 32 E N 2.593 122.884 120.200 0.152 0.000 2.363 32 E HA 0.272 4.621 4.350 -0.000 0.000 0.281 32 E C -1.601 175.162 176.600 0.273 0.000 0.953 32 E CA -0.454 56.080 56.400 0.222 0.000 0.778 32 E CB 0.822 30.674 29.700 0.254 0.000 1.220 32 E HN 0.495 nan 8.360 nan 0.000 0.431 33 L N 3.070 124.411 121.223 0.196 0.000 2.423 33 L HA 0.755 5.095 4.340 -0.000 0.000 0.249 33 L C 0.074 176.987 176.870 0.073 0.000 1.276 33 L CA -0.070 54.849 54.840 0.132 0.000 1.199 33 L CB -0.621 41.494 42.059 0.094 0.000 1.407 33 L HN 0.585 nan 8.230 nan 0.000 0.410 37 A N 2.992 125.916 122.820 0.173 0.000 1.940 37 A HA 0.106 4.426 4.320 -0.000 0.000 0.219 37 A C 2.177 179.862 177.584 0.167 0.000 1.176 37 A CA 2.375 54.532 52.037 0.199 0.000 0.631 37 A CB -0.805 18.306 19.000 0.186 0.000 0.814 37 A HN 0.795 nan 8.150 nan 0.000 0.446 38 A N -0.542 122.362 122.820 0.141 0.000 1.940 38 A HA 0.084 4.404 4.320 -0.000 0.000 0.219 38 A C 2.387 180.082 177.584 0.185 0.000 1.176 38 A CA 1.985 54.110 52.037 0.147 0.000 0.631 38 A CB -1.314 17.748 19.000 0.103 0.000 0.814 38 A HN 0.742 nan 8.150 nan 0.000 0.446 39 G N -0.786 108.113 108.800 0.165 0.000 2.408 39 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.217 39 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.217 39 G C 1.617 176.676 174.900 0.264 0.000 1.150 39 G CA 1.097 46.312 45.100 0.190 0.000 0.776 39 G HN 0.480 nan 8.290 nan 0.000 0.542 40 M N 0.915 120.681 119.600 0.276 0.000 2.086 40 M HA 0.038 4.518 4.480 -0.000 0.000 0.261 40 M C 3.029 179.569 176.300 0.400 0.000 1.067 40 M CA 1.471 57.005 55.300 0.390 0.000 1.116 40 M CB -0.223 32.609 32.600 0.386 0.000 1.348 40 M HN 0.278 nan 8.290 nan 0.000 0.407 41 A N -0.662 122.344 122.820 0.309 0.000 1.902 41 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 41 A C 1.853 179.610 177.584 0.288 0.000 1.181 41 A CA 2.155 54.362 52.037 0.283 0.000 0.623 41 A CB -1.075 18.065 19.000 0.234 0.000 0.818 41 A HN 0.568 nan 8.150 nan 0.000 0.443 42 H N 0.102 119.303 119.070 0.219 0.000 2.290 42 H HA -0.040 4.516 4.556 -0.000 0.000 0.298 42 H C 1.749 177.239 175.328 0.271 0.000 1.087 42 H CA 2.126 58.331 56.048 0.262 0.000 1.291 42 H CB -0.269 29.627 29.762 0.223 0.000 1.369 42 H HN 0.345 nan 8.280 nan 0.000 0.492 43 L N -0.331 121.019 121.223 0.212 0.000 2.191 43 L HA -0.127 4.212 4.340 -0.000 0.000 0.212 43 L C 2.415 179.286 176.870 0.001 0.000 1.103 43 L CA 0.644 55.538 54.840 0.089 0.000 0.769 43 L CB -0.439 41.682 42.059 0.103 0.000 0.908 43 L HN 0.316 nan 8.230 nan 0.000 0.438 44 L N 0.691 121.937 121.223 0.040 0.000 2.042 44 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 44 L C 2.534 179.399 176.870 -0.008 0.000 1.076 44 L CA 1.933 56.769 54.840 -0.008 0.000 0.749 44 L CB -0.506 41.673 42.059 0.200 0.000 0.893 44 L HN 0.092 nan 8.230 nan 0.000 0.432 45 K N -1.261 119.129 120.400 -0.017 0.000 2.044 45 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 45 K C -0.252 176.089 176.600 -0.431 0.000 1.049 45 K CA 1.093 57.263 56.287 -0.194 0.000 0.945 45 K CB -0.222 32.050 32.500 -0.380 0.000 0.724 45 K HN 0.317 nan 8.250 nan 0.000 0.440 46 Y N 0.171 120.407 120.300 -0.106 0.000 2.341 46 Y HA 0.408 4.958 4.550 -0.000 0.000 0.337 46 Y C -0.904 174.960 175.900 -0.060 0.000 1.014 46 Y CA -1.176 56.860 58.100 -0.108 0.000 1.111 46 Y CB 1.690 40.012 38.460 -0.230 0.000 1.194 46 Y HN 0.016 nan 8.280 nan 0.000 0.462 47 D N -0.033 120.440 120.400 0.121 0.000 2.947 47 D HA 0.290 4.930 4.640 -0.000 0.000 0.224 47 D C 0.186 176.510 176.300 0.039 0.000 1.230 47 D CA -0.310 53.735 54.000 0.076 0.000 0.871 47 D CB 1.802 42.654 40.800 0.088 0.000 1.671 47 D HN 0.497 nan 8.370 nan 0.000 0.507 48 T N 0.619 115.180 114.554 0.012 0.000 2.674 48 T HA -0.111 4.239 4.350 -0.000 0.000 0.265 48 T C 1.679 176.324 174.700 -0.092 0.000 1.039 48 T CA 1.384 63.468 62.100 -0.028 0.000 1.150 48 T CB -0.157 68.692 68.868 -0.031 0.000 0.864 48 T HN 0.318 nan 8.240 nan 0.000 0.427 49 S N -0.045 115.555 115.700 -0.166 0.000 2.387 49 S HA -0.044 4.425 4.470 -0.000 0.000 0.226 49 S C 1.482 175.785 174.600 -0.496 0.000 1.026 49 S CA 0.688 58.666 58.200 -0.370 0.000 0.972 49 S CB -0.172 62.705 63.200 -0.539 0.000 0.814 49 S HN 0.559 nan 8.310 nan 0.000 0.477 50 H N 0.328 119.382 119.070 -0.027 0.000 2.592 50 H HA 0.397 4.953 4.556 -0.000 0.000 0.279 50 H C 1.272 176.499 175.328 -0.170 0.000 1.089 50 H CA 0.463 56.437 56.048 -0.123 0.000 1.150 50 H CB -0.047 29.677 29.762 -0.063 0.000 1.575 50 H HN 0.443 nan 8.280 nan 0.000 0.547 51 G N 1.700 110.479 108.800 -0.036 0.000 2.782 51 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.228 51 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.228 51 G C -0.423 174.491 174.900 0.024 0.000 1.372 51 G CA -0.860 44.223 45.100 -0.028 0.000 0.862 51 G HN 0.353 nan 8.290 nan 0.000 0.547 52 R N -0.794 119.719 120.500 0.022 0.000 2.438 52 R HA 0.383 4.723 4.340 -0.000 0.000 0.287 52 R C 0.280 176.627 176.300 0.079 0.000 1.077 52 R CA -0.479 55.614 56.100 -0.011 0.000 1.034 52 R CB 0.484 30.759 30.300 -0.042 0.000 0.993 52 R HN 0.416 nan 8.270 nan 0.000 0.459 53 F N 1.981 121.876 119.950 -0.092 0.000 2.538 53 F HA 0.106 4.633 4.527 -0.000 0.000 0.371 53 F C 0.889 176.723 175.800 0.057 0.000 1.087 53 F CA -0.647 57.367 58.000 0.023 0.000 1.250 53 F CB 0.798 39.812 39.000 0.022 0.000 1.110 53 F HN 0.652 nan 8.300 nan 0.000 0.570 54 A N 6.711 129.506 122.820 -0.042 0.000 2.067 54 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 54 A C 0.898 178.230 177.584 -0.419 0.000 1.156 54 A CA -0.030 51.884 52.037 -0.206 0.000 0.683 54 A CB -0.497 18.393 19.000 -0.184 0.000 0.808 54 A HN 0.734 nan 8.150 nan 0.000 0.455 55 W N 1.573 122.349 121.300 -0.874 0.000 2.170 55 W HA 0.194 4.854 4.660 -0.000 0.000 0.336 55 W C -0.283 175.951 176.519 -0.474 0.000 1.283 55 W CA -0.365 56.562 57.345 -0.697 0.000 1.224 55 W CB 0.466 29.329 29.460 -0.995 0.000 1.132 55 W HN 0.214 nan 8.180 nan 0.000 0.571 56 E N 1.789 121.919 120.200 -0.115 0.000 2.324 56 E HA 0.140 4.489 4.350 -0.000 0.000 0.271 56 E C -0.458 176.157 176.600 0.026 0.000 1.028 56 E CA -0.108 56.260 56.400 -0.054 0.000 0.890 56 E CB 1.334 31.004 29.700 -0.049 0.000 1.004 56 E HN 0.026 nan 8.360 nan 0.000 0.431 57 V N 5.251 125.199 119.914 0.056 0.000 2.370 57 V HA 0.425 4.545 4.120 -0.000 0.000 0.283 57 V C 0.365 176.551 176.094 0.154 0.000 1.023 57 V CA -0.533 61.846 62.300 0.132 0.000 0.857 57 V CB 1.167 33.088 31.823 0.165 0.000 0.985 57 V HN 0.500 nan 8.190 nan 0.000 0.443 58 R N 3.079 123.713 120.500 0.222 0.000 2.837 58 R HA 0.681 5.021 4.340 -0.000 0.000 0.271 58 R C -1.268 175.247 176.300 0.359 0.000 0.993 58 R CA -0.858 55.387 56.100 0.242 0.000 0.931 58 R CB 2.381 32.775 30.300 0.158 0.000 1.206 58 R HN 0.589 nan 8.270 nan 0.000 0.474 59 Q N 1.834 121.818 119.800 0.306 0.000 2.289 59 Q HA 0.321 4.661 4.340 -0.000 0.000 0.270 59 Q C -1.673 174.484 176.000 0.263 0.000 1.038 59 Q CA -0.275 55.691 55.803 0.273 0.000 0.812 59 Q CB 2.521 31.369 28.738 0.183 0.000 1.300 59 Q HN 0.732 nan 8.270 nan 0.000 0.427 60 E N 2.999 123.371 120.200 0.288 0.000 2.304 60 E HA 0.402 4.752 4.350 -0.000 0.000 0.277 60 E C -0.368 176.330 176.600 0.162 0.000 0.898 60 E CA -0.487 56.047 56.400 0.225 0.000 0.764 60 E CB 1.873 31.731 29.700 0.263 0.000 1.216 60 E HN 0.712 nan 8.360 nan 0.000 0.419 61 R N 1.122 121.690 120.500 0.114 0.000 3.950 61 R HA -0.240 4.100 4.340 -0.000 0.000 0.351 61 R C 0.374 176.714 176.300 0.066 0.000 0.245 61 R CA 2.076 58.227 56.100 0.084 0.000 1.155 61 R CB -1.180 29.167 30.300 0.078 0.000 0.980 61 R HN 0.773 nan 8.270 nan 0.000 0.569 62 D N 1.946 122.363 120.400 0.028 0.000 2.501 62 D HA 0.060 4.700 4.640 -0.000 0.000 0.226 62 D C -0.322 175.917 176.300 -0.101 0.000 1.198 62 D CA 0.112 54.096 54.000 -0.027 0.000 0.830 62 D CB 0.350 41.130 40.800 -0.034 0.000 1.014 62 D HN 0.228 nan 8.370 nan 0.000 0.496 63 Q N 0.580 120.305 119.800 -0.126 0.000 2.342 63 Q HA 0.480 4.820 4.340 -0.000 0.000 0.267 63 Q C -0.951 174.822 176.000 -0.378 0.000 1.038 63 Q CA -1.034 54.561 55.803 -0.347 0.000 0.832 63 Q CB 2.999 31.376 28.738 -0.600 0.000 1.323 63 Q HN 0.178 nan 8.270 nan 0.000 0.448 64 L N 1.894 122.846 121.223 -0.451 0.000 2.322 64 L HA 0.576 4.916 4.340 -0.000 0.000 0.281 64 L C -1.609 174.997 176.870 -0.441 0.000 1.014 64 L CA -0.273 54.401 54.840 -0.277 0.000 0.815 64 L CB 0.825 42.789 42.059 -0.159 0.000 1.247 64 L HN 0.428 nan 8.230 nan 0.000 0.421 65 F N 4.482 124.458 119.950 0.042 0.000 2.458 65 F HA 0.591 5.118 4.527 -0.000 0.000 0.336 65 F C -0.194 175.626 175.800 0.034 0.000 1.114 65 F CA -0.809 57.214 58.000 0.039 0.000 0.987 65 F CB 1.925 40.948 39.000 0.039 0.000 1.130 65 F HN 0.067 nan 8.300 nan 0.000 0.458 66 V N 3.711 123.717 119.914 0.152 0.000 2.334 66 V HA 0.642 4.762 4.120 -0.000 0.000 0.281 66 V C 0.635 176.765 176.094 0.060 0.000 1.016 66 V CA -0.195 62.105 62.300 0.000 0.000 0.832 66 V CB 0.533 32.164 31.823 -0.320 0.000 0.999 66 V HN 1.096 nan 8.190 nan 0.000 0.439 67 G N 4.965 113.847 108.800 0.137 0.000 2.622 67 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.307 67 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.307 67 G C 0.474 175.471 174.900 0.162 0.000 1.226 67 G CA 0.696 45.904 45.100 0.180 0.000 0.997 67 G HN 0.634 nan 8.290 nan 0.000 0.551 68 D N 1.796 122.299 120.400 0.171 0.000 2.339 68 D HA 0.133 4.773 4.640 -0.000 0.000 0.217 68 D C 0.060 176.498 176.300 0.229 0.000 1.050 68 D CA 0.280 54.374 54.000 0.158 0.000 0.856 68 D CB 0.003 40.869 40.800 0.109 0.000 0.922 68 D HN 0.324 nan 8.370 nan 0.000 0.518 69 D N 1.291 121.838 120.400 0.245 0.000 2.371 69 D HA 0.267 4.907 4.640 -0.000 0.000 0.256 69 D C 0.091 176.524 176.300 0.222 0.000 1.193 69 D CA 0.143 54.276 54.000 0.222 0.000 0.881 69 D CB 1.217 42.162 40.800 0.242 0.000 1.143 69 D HN -0.035 nan 8.370 nan 0.000 0.473 70 A N 3.767 126.671 122.820 0.140 0.000 2.260 70 A HA 0.537 4.857 4.320 -0.000 0.000 0.308 70 A C 0.041 177.523 177.584 -0.171 0.000 1.254 70 A CA -0.583 51.375 52.037 -0.130 0.000 0.874 70 A CB 0.285 19.282 19.000 -0.006 0.000 1.153 70 A HN 0.572 nan 8.150 nan 0.000 0.527 71 I N 2.424 122.825 120.570 -0.281 0.000 2.406 71 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 71 I C 0.567 176.546 176.117 -0.229 0.000 0.999 71 I CA -0.582 60.605 61.300 -0.188 0.000 1.124 71 I CB 1.660 39.567 38.000 -0.155 0.000 1.289 71 I HN 0.773 nan 8.210 nan 0.000 0.441 72 R N 4.824 125.231 120.500 -0.155 0.000 2.537 72 R HA 0.368 4.708 4.340 -0.000 0.000 0.280 72 R C -1.106 175.095 176.300 -0.165 0.000 1.058 72 R CA -0.198 55.817 56.100 -0.143 0.000 1.057 72 R CB 0.831 31.086 30.300 -0.075 0.000 0.973 72 R HN 0.444 nan 8.270 nan 0.000 0.438 73 V N 7.030 126.824 119.914 -0.199 0.000 2.370 73 V HA 0.313 4.433 4.120 -0.000 0.000 0.283 73 V C 0.040 175.912 176.094 -0.371 0.000 1.023 73 V CA -0.550 61.590 62.300 -0.267 0.000 0.857 73 V CB 1.322 32.999 31.823 -0.245 0.000 0.985 73 V HN 0.647 nan 8.190 nan 0.000 0.443 74 L N 4.771 125.778 121.223 -0.361 0.000 2.334 74 L HA 0.654 4.993 4.340 -0.000 0.000 0.270 74 L C -0.171 176.412 176.870 -0.478 0.000 1.018 74 L CA -0.749 53.874 54.840 -0.360 0.000 0.811 74 L CB 1.544 43.500 42.059 -0.171 0.000 1.271 74 L HN 0.595 nan 8.230 nan 0.000 0.443 75 H N 0.791 119.847 119.070 -0.023 0.000 2.535 75 H HA 0.289 4.845 4.556 -0.000 0.000 0.232 75 H C -0.955 174.361 175.328 -0.019 0.000 1.405 75 H CA -0.449 55.596 56.048 -0.005 0.000 1.224 75 H CB 0.412 30.176 29.762 0.004 0.000 1.763 75 H HN 0.436 nan 8.280 nan 0.000 0.529 76 E N 1.209 121.426 120.200 0.028 0.000 2.174 76 E HA 0.229 4.579 4.350 -0.000 0.000 0.282 76 E C 0.946 177.555 176.600 0.014 0.000 0.992 76 E CA -0.449 55.938 56.400 -0.022 0.000 0.803 76 E CB 1.909 31.529 29.700 -0.134 0.000 1.090 76 E HN 0.447 nan 8.360 nan 0.000 0.396 77 R N 0.838 121.352 120.500 0.023 0.000 2.153 77 R HA -0.004 4.336 4.340 -0.000 0.000 0.218 77 R C 0.938 177.274 176.300 0.060 0.000 1.072 77 R CA 0.612 56.744 56.100 0.053 0.000 0.990 77 R CB 0.132 30.456 30.300 0.041 0.000 0.889 77 R HN 0.417 nan 8.270 nan 0.000 0.452 78 S N -0.818 114.882 115.700 0.001 0.000 2.536 78 S HA 0.308 4.778 4.470 -0.000 0.000 0.298 78 S C 0.888 175.409 174.600 -0.132 0.000 1.083 78 S CA -0.894 57.298 58.200 -0.013 0.000 0.995 78 S CB 1.953 65.148 63.200 -0.008 0.000 1.058 78 S HN 0.015 nan 8.310 nan 0.000 0.488 79 L N 1.511 122.605 121.223 -0.215 0.000 2.083 79 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 79 L C 3.045 179.748 176.870 -0.277 0.000 1.083 79 L CA 1.602 56.213 54.840 -0.380 0.000 0.752 79 L CB -0.617 41.093 42.059 -0.582 0.000 0.899 79 L HN 0.952 nan 8.230 nan 0.000 0.433 80 Q N 0.965 120.664 119.800 -0.168 0.000 2.217 80 Q HA -0.257 4.083 4.340 -0.000 0.000 0.209 80 Q C 1.616 177.527 176.000 -0.149 0.000 0.988 80 Q CA 2.270 58.000 55.803 -0.122 0.000 0.878 80 Q CB -0.153 28.544 28.738 -0.067 0.000 0.909 80 Q HN 0.582 nan 8.270 nan 0.000 0.424 81 S N -0.519 115.075 115.700 -0.177 0.000 2.582 81 S HA 0.347 4.817 4.470 -0.000 0.000 0.234 81 S C 0.365 174.794 174.600 -0.284 0.000 0.961 81 S CA -0.609 57.483 58.200 -0.181 0.000 0.953 81 S CB 0.056 63.183 63.200 -0.121 0.000 0.800 81 S HN 0.248 nan 8.310 nan 0.000 0.471 82 L N 3.267 124.222 121.223 -0.446 0.000 2.367 82 L HA 0.344 4.684 4.340 -0.000 0.000 0.275 82 L C -2.057 174.400 176.870 -0.689 0.000 1.129 82 L CA -1.847 52.512 54.840 -0.800 0.000 0.839 82 L CB 0.815 42.051 42.059 -1.372 0.000 1.133 82 L HN 0.056 nan 8.230 nan 0.000 0.453 83 P HA 0.055 nan 4.420 nan 0.000 0.209 83 P C 0.141 177.467 177.300 0.044 0.000 1.843 83 P CA -0.136 62.849 63.100 -0.192 0.000 0.985 83 P CB -0.230 31.401 31.700 -0.115 0.000 1.904 84 W N 0.667 121.958 121.300 -0.015 0.000 2.584 84 W HA 0.070 4.730 4.660 -0.000 0.000 0.264 84 W C 2.211 178.718 176.519 -0.020 0.000 1.264 84 W CA -0.481 56.853 57.345 -0.018 0.000 1.306 84 W CB -0.241 29.215 29.460 -0.007 0.000 1.110 84 W HN 0.130 nan 8.180 nan 0.000 0.606 85 R N 0.851 121.461 120.500 0.183 0.000 2.062 85 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 85 R C 1.854 178.202 176.300 0.080 0.000 1.136 85 R CA 1.343 57.505 56.100 0.102 0.000 0.948 85 R CB -0.720 29.616 30.300 0.060 0.000 0.845 85 R HN 0.237 nan 8.270 nan 0.000 0.430 86 E N 1.004 121.245 120.200 0.070 0.000 2.072 86 E HA -0.265 4.085 4.350 -0.000 0.000 0.218 86 E C 1.902 178.539 176.600 0.062 0.000 1.051 86 E CA 1.828 58.259 56.400 0.052 0.000 0.880 86 E CB -0.274 29.452 29.700 0.043 0.000 0.783 86 E HN 0.286 nan 8.360 nan 0.000 0.473 87 L N -0.361 120.922 121.223 0.101 0.000 2.549 87 L HA -0.018 4.321 4.340 -0.000 0.000 0.229 87 L C 1.365 178.264 176.870 0.047 0.000 1.158 87 L CA 0.449 55.342 54.840 0.088 0.000 0.842 87 L CB -0.403 41.752 42.059 0.160 0.000 0.952 87 L HN 0.396 nan 8.230 nan 0.000 0.452 88 G N 0.652 109.483 108.800 0.051 0.000 2.305 88 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.287 88 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.287 88 G C 0.201 175.086 174.900 -0.024 0.000 1.036 88 G CA 0.134 45.244 45.100 0.017 0.000 0.887 88 G HN 0.130 nan 8.290 nan 0.000 0.505 89 V N 0.785 120.668 119.914 -0.052 0.000 2.458 89 V HA 0.063 4.183 4.120 -0.000 0.000 0.287 89 V C 1.425 177.423 176.094 -0.159 0.000 1.009 89 V CA 0.631 62.824 62.300 -0.177 0.000 1.091 89 V CB 0.827 32.425 31.823 -0.376 0.000 0.960 89 V HN 0.418 nan 8.190 nan 0.000 0.476 90 D N 3.442 123.756 120.400 -0.143 0.000 2.137 90 D HA 0.026 4.666 4.640 -0.000 0.000 0.202 90 D C 0.372 176.575 176.300 -0.162 0.000 0.970 90 D CA 1.103 55.037 54.000 -0.109 0.000 0.837 90 D CB 0.501 41.270 40.800 -0.052 0.000 0.981 90 D HN 0.415 nan 8.370 nan 0.000 0.475 91 V N 1.102 120.878 119.914 -0.231 0.000 2.686 91 V HA 0.241 4.361 4.120 -0.000 0.000 0.306 91 V C -0.472 175.379 176.094 -0.405 0.000 1.065 91 V CA -1.014 61.122 62.300 -0.273 0.000 0.894 91 V CB 2.924 34.618 31.823 -0.216 0.000 1.004 91 V HN -0.153 nan 8.190 nan 0.000 0.424 92 V N 6.582 126.193 119.914 -0.506 0.000 2.407 92 V HA 0.572 4.692 4.120 -0.000 0.000 0.278 92 V C -0.694 175.099 176.094 -0.503 0.000 1.037 92 V CA -0.289 61.623 62.300 -0.646 0.000 0.900 92 V CB 1.331 32.596 31.823 -0.931 0.000 0.983 92 V HN 0.703 nan 8.190 nan 0.000 0.459 93 L N 6.891 127.888 121.223 -0.375 0.000 2.259 93 L HA 0.466 4.806 4.340 -0.000 0.000 0.288 93 L C 0.221 176.992 176.870 -0.166 0.000 1.051 93 L CA 0.314 55.001 54.840 -0.254 0.000 0.824 93 L CB 0.942 42.889 42.059 -0.186 0.000 1.206 93 L HN 0.637 nan 8.230 nan 0.000 0.429 94 D N 2.664 122.966 120.400 -0.162 0.000 2.380 94 D HA 0.108 4.748 4.640 -0.000 0.000 0.230 94 D C -0.129 176.331 176.300 0.267 0.000 1.154 94 D CA -0.153 53.895 54.000 0.080 0.000 0.859 94 D CB 1.110 42.002 40.800 0.152 0.000 1.045 94 D HN 0.562 nan 8.370 nan 0.000 0.495 95 C N 2.840 122.290 119.300 0.251 0.000 2.778 95 C HA 0.050 4.510 4.460 -0.000 0.000 0.294 95 C C 2.278 177.427 174.990 0.265 0.000 1.331 95 C CA -0.027 59.142 59.018 0.251 0.000 1.741 95 C CB -1.258 26.588 27.740 0.178 0.000 2.106 95 C HN 0.732 nan 8.230 nan 0.000 0.603 96 T N -1.840 112.907 114.554 0.322 0.000 2.867 96 T HA 0.079 4.429 4.350 -0.000 0.000 0.268 96 T C 1.966 176.745 174.700 0.132 0.000 1.057 96 T CA 1.636 63.885 62.100 0.248 0.000 1.136 96 T CB -0.397 68.662 68.868 0.318 0.000 0.874 96 T HN 0.893 nan 8.240 nan 0.000 0.466 97 G N 0.359 109.239 108.800 0.134 0.000 2.196 97 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.268 97 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.268 97 G C 1.026 175.799 174.900 -0.211 0.000 0.975 97 G CA 0.949 45.957 45.100 -0.153 0.000 0.648 97 G HN 1.442 nan 8.290 nan 0.000 0.538 98 V N -2.806 117.043 119.914 -0.109 0.000 3.048 98 V HA 0.556 4.676 4.120 -0.000 0.000 0.241 98 V C 1.169 177.106 176.094 -0.261 0.000 1.129 98 V CA 0.448 62.603 62.300 -0.242 0.000 1.128 98 V CB -0.129 31.493 31.823 -0.335 0.000 0.849 98 V HN 0.278 nan 8.190 nan 0.000 0.475 99 Y N 1.461 121.776 120.300 0.024 0.000 2.309 99 Y HA 0.717 5.267 4.550 -0.000 0.000 0.327 99 Y C 1.231 177.175 175.900 0.073 0.000 1.172 99 Y CA 0.455 58.531 58.100 -0.041 0.000 1.280 99 Y CB 1.493 40.021 38.460 0.113 0.000 1.234 99 Y HN 0.221 nan 8.280 nan 0.000 0.512 100 G N -0.121 108.732 108.800 0.088 0.000 4.449 100 G HA2 0.017 3.976 3.960 -0.000 0.000 0.195 100 G HA3 0.017 3.976 3.960 -0.000 0.000 0.195 100 G C -0.254 174.318 174.900 -0.547 0.000 0.806 100 G CA 0.070 44.680 45.100 -0.817 0.000 0.774 100 G HN 0.676 nan 8.290 nan 0.000 0.508 101 S N -0.376 115.259 115.700 -0.109 0.000 2.681 101 S HA 0.506 4.976 4.470 -0.000 0.000 0.270 101 S C 1.386 175.981 174.600 -0.010 0.000 1.209 101 S CA 0.024 58.123 58.200 -0.168 0.000 0.988 101 S CB 2.113 65.122 63.200 -0.319 0.000 1.006 101 S HN 0.256 nan 8.310 nan 0.000 0.558 102 R N 0.354 120.853 120.500 -0.002 0.000 2.081 102 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 102 R C 1.672 178.012 176.300 0.066 0.000 1.131 102 R CA 1.868 58.010 56.100 0.069 0.000 0.960 102 R CB -0.544 29.773 30.300 0.029 0.000 0.856 102 R HN 0.784 nan 8.270 nan 0.000 0.436 103 E N -0.548 119.628 120.200 -0.039 0.000 2.110 103 E HA -0.165 4.184 4.350 -0.000 0.000 0.193 103 E C 1.792 178.435 176.600 0.072 0.000 0.988 103 E CA 1.784 58.167 56.400 -0.029 0.000 0.804 103 E CB -0.267 29.369 29.700 -0.105 0.000 0.745 103 E HN 0.622 nan 8.360 nan 0.000 0.458 104 H N -0.979 118.207 119.070 0.193 0.000 2.321 104 H HA -0.019 4.537 4.556 -0.000 0.000 0.300 104 H C 2.221 177.752 175.328 0.339 0.000 1.087 104 H CA 0.768 56.970 56.048 0.258 0.000 1.319 104 H CB -0.237 29.773 29.762 0.414 0.000 1.379 104 H HN 0.290 nan 8.280 nan 0.000 0.501 105 G N 0.729 109.886 108.800 0.594 0.000 2.440 105 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 105 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 105 G C 1.372 176.418 174.900 0.243 0.000 1.154 105 G CA 0.945 46.291 45.100 0.409 0.000 0.767 105 G HN 0.458 nan 8.290 nan 0.000 0.552 106 E N 0.449 120.760 120.200 0.186 0.000 2.208 106 E HA 0.057 4.407 4.350 -0.000 0.000 0.193 106 E C 2.860 179.525 176.600 0.108 0.000 0.988 106 E CA 0.507 56.977 56.400 0.118 0.000 0.828 106 E CB -0.093 29.656 29.700 0.080 0.000 0.763 106 E HN 0.436 nan 8.360 nan 0.000 0.478 107 A N 1.305 124.190 122.820 0.109 0.000 1.898 107 A HA -0.188 4.131 4.320 -0.000 0.000 0.216 107 A C 1.865 179.478 177.584 0.048 0.000 1.181 107 A CA 1.157 53.218 52.037 0.040 0.000 0.620 107 A CB -0.554 18.440 19.000 -0.010 0.000 0.819 107 A HN 0.238 nan 8.150 nan 0.000 0.442 108 H N -0.328 118.804 119.070 0.102 0.000 2.353 108 H HA -0.040 4.516 4.556 -0.000 0.000 0.300 108 H C 2.079 177.515 175.328 0.179 0.000 1.090 108 H CA 1.799 57.953 56.048 0.176 0.000 1.327 108 H CB -0.147 29.691 29.762 0.127 0.000 1.383 108 H HN 0.485 nan 8.280 nan 0.000 0.508 109 I N 0.282 120.984 120.570 0.219 0.000 2.353 109 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 109 I C 2.678 178.862 176.117 0.112 0.000 1.119 109 I CA 0.791 62.170 61.300 0.132 0.000 1.417 109 I CB -0.221 37.827 38.000 0.079 0.000 1.078 109 I HN 0.116 nan 8.210 nan 0.000 0.421 110 A N 0.606 123.481 122.820 0.093 0.000 2.070 110 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 110 A C 2.332 179.950 177.584 0.057 0.000 1.159 110 A CA 1.595 53.666 52.037 0.058 0.000 0.656 110 A CB -0.516 18.506 19.000 0.037 0.000 0.800 110 A HN 0.432 nan 8.150 nan 0.000 0.453 111 A N -2.168 120.708 122.820 0.092 0.000 2.218 111 A HA 0.437 4.757 4.320 -0.000 0.000 0.209 111 A C 1.625 179.303 177.584 0.157 0.000 1.168 111 A CA 1.229 53.302 52.037 0.060 0.000 0.804 111 A CB -0.425 18.552 19.000 -0.038 0.000 0.834 111 A HN 1.712 nan 8.150 nan 0.000 0.482 112 G N -2.354 106.568 108.800 0.204 0.000 2.183 112 G HA2 0.216 4.176 3.960 -0.000 0.000 0.168 112 G HA3 0.216 4.176 3.960 -0.000 0.000 0.168 112 G C 0.300 175.301 174.900 0.169 0.000 1.008 112 G CA -0.006 45.197 45.100 0.172 0.000 0.677 112 G HN 1.375 nan 8.290 nan 0.000 0.498 113 A N 0.359 123.295 122.820 0.194 0.000 2.401 113 A HA 0.687 5.007 4.320 -0.000 0.000 0.259 113 A C 1.295 178.855 177.584 -0.040 0.000 1.103 113 A CA 0.841 52.855 52.037 -0.038 0.000 0.789 113 A CB 0.395 19.276 19.000 -0.197 0.000 1.035 113 A HN 0.375 nan 8.150 nan 0.000 0.491 114 K N 0.856 121.207 120.400 -0.081 0.000 2.103 114 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 114 K C 0.254 176.810 176.600 -0.073 0.000 1.052 114 K CA 1.169 57.418 56.287 -0.064 0.000 0.945 114 K CB -0.009 32.451 32.500 -0.067 0.000 0.722 114 K HN 0.623 nan 8.250 nan 0.000 0.443 115 K N 0.307 120.636 120.400 -0.117 0.000 2.536 115 K HA 0.416 4.736 4.320 -0.000 0.000 0.269 115 K C -1.558 174.917 176.600 -0.209 0.000 0.965 115 K CA -0.695 55.517 56.287 -0.124 0.000 0.860 115 K CB 3.073 35.510 32.500 -0.105 0.000 1.423 115 K HN -0.266 nan 8.250 nan 0.000 0.438 116 V N 2.357 122.133 119.914 -0.230 0.000 2.656 116 V HA 0.466 4.586 4.120 -0.000 0.000 0.307 116 V C -1.271 174.586 176.094 -0.394 0.000 1.051 116 V CA -0.941 61.115 62.300 -0.407 0.000 0.893 116 V CB 1.708 33.240 31.823 -0.486 0.000 0.999 116 V HN 0.532 nan 8.190 nan 0.000 0.426 117 L N 4.981 125.945 121.223 -0.432 0.000 2.343 117 L HA 0.651 4.991 4.340 -0.000 0.000 0.278 117 L C -1.024 175.659 176.870 -0.313 0.000 0.996 117 L CA 0.001 54.661 54.840 -0.300 0.000 0.831 117 L CB 1.120 43.054 42.059 -0.209 0.000 1.232 117 L HN 0.475 nan 8.230 nan 0.000 0.413 118 F N 2.527 122.448 119.950 -0.049 0.000 2.396 118 F HA 0.248 4.774 4.527 -0.000 0.000 0.343 118 F C 1.486 177.295 175.800 0.015 0.000 1.104 118 F CA -0.194 57.788 58.000 -0.031 0.000 1.161 118 F CB 1.613 40.514 39.000 -0.164 0.000 1.146 118 F HN 0.663 nan 8.300 nan 0.000 0.522 119 S N 1.421 117.336 115.700 0.359 0.000 2.840 119 S HA 0.152 4.622 4.470 -0.000 0.000 0.235 119 S C -0.394 174.589 174.600 0.638 0.000 0.968 119 S CA -0.041 58.423 58.200 0.441 0.000 1.026 119 S CB -1.338 62.107 63.200 0.408 0.000 0.788 119 S HN 0.855 nan 8.310 nan 0.000 0.487 120 H N -3.897 115.393 119.070 0.367 0.000 2.902 120 H HA 0.569 5.125 4.556 -0.000 0.000 0.297 120 H C -3.283 172.146 175.328 0.167 0.000 1.406 120 H CA -1.760 54.416 56.048 0.213 0.000 1.134 120 H CB -0.182 29.646 29.762 0.111 0.000 1.833 120 H HN -0.163 nan 8.280 nan 0.000 0.527 121 P HA -0.081 nan 4.420 nan 0.000 0.206 121 P C 0.216 177.476 177.300 -0.067 0.000 1.085 121 P CA 1.297 64.421 63.100 0.040 0.000 0.746 121 P CB -0.371 31.376 31.700 0.078 0.000 0.586 122 S N 0.784 116.441 115.700 -0.072 0.000 2.586 122 S HA -0.080 4.390 4.470 -0.000 0.000 0.256 122 S C 0.649 175.233 174.600 -0.026 0.000 1.392 122 S CA -0.007 58.172 58.200 -0.036 0.000 0.983 122 S CB -0.696 62.475 63.200 -0.049 0.000 0.897 122 S HN 0.398 nan 8.310 nan 0.000 0.566 123 N N 2.142 120.831 118.700 -0.017 0.000 3.301 123 N HA 0.312 5.052 4.740 -0.000 0.000 0.289 123 N C 0.106 175.605 175.510 -0.018 0.000 1.343 123 N CA -0.403 52.638 53.050 -0.016 0.000 1.136 123 N CB -1.185 37.296 38.487 -0.010 0.000 1.402 123 N HN 0.810 nan 8.380 nan 0.000 0.516 124 L N -0.925 120.302 121.223 0.007 0.000 0.644 124 L HA -0.270 4.070 4.340 -0.000 0.000 0.356 124 L C 0.300 177.164 176.870 -0.010 0.000 1.009 124 L CA 0.370 55.230 54.840 0.034 0.000 1.223 124 L CB -0.559 41.538 42.059 0.064 0.000 0.099 124 L HN 0.277 nan 8.230 nan 0.000 0.100 125 D N 0.036 120.428 120.400 -0.015 0.000 2.194 125 D HA 0.330 4.970 4.640 -0.000 0.000 0.204 125 D C 0.525 176.644 176.300 -0.302 0.000 0.964 125 D CA 1.718 55.669 54.000 -0.082 0.000 0.846 125 D CB 0.289 41.095 40.800 0.011 0.000 0.962 125 D HN 0.640 nan 8.370 nan 0.000 0.490 126 A N -0.839 121.830 122.820 -0.252 0.000 2.605 126 A HA 0.551 4.871 4.320 -0.000 0.000 0.294 126 A C -1.059 176.452 177.584 -0.122 0.000 1.062 126 A CA -0.606 51.246 52.037 -0.309 0.000 0.682 126 A CB 1.435 20.156 19.000 -0.465 0.000 1.278 126 A HN -0.112 nan 8.150 nan 0.000 0.410 127 T N 1.243 115.742 114.554 -0.091 0.000 2.812 127 T HA 0.570 4.920 4.350 -0.000 0.000 0.282 127 T C -0.836 173.903 174.700 0.065 0.000 0.990 127 T CA -0.314 61.793 62.100 0.012 0.000 0.960 127 T CB 1.269 70.163 68.868 0.042 0.000 0.948 127 T HN 0.672 nan 8.240 nan 0.000 0.438 128 V N 4.145 124.125 119.914 0.109 0.000 2.417 128 V HA 0.431 4.551 4.120 -0.000 0.000 0.291 128 V C -0.207 176.005 176.094 0.196 0.000 1.024 128 V CA -0.683 61.703 62.300 0.144 0.000 0.861 128 V CB 1.843 33.735 31.823 0.115 0.000 0.985 128 V HN 0.683 nan 8.190 nan 0.000 0.436 129 V N 5.916 125.970 119.914 0.234 0.000 2.293 129 V HA 0.275 4.395 4.120 -0.000 0.000 0.275 129 V C -0.344 175.842 176.094 0.154 0.000 1.021 129 V CA -0.718 61.666 62.300 0.140 0.000 0.815 129 V CB 0.793 32.563 31.823 -0.088 0.000 1.025 129 V HN 0.768 nan 8.190 nan 0.000 0.448 130 Y N 4.016 124.352 120.300 0.059 0.000 2.712 130 Y HA 0.361 4.910 4.550 -0.000 0.000 0.333 130 Y C 1.452 177.397 175.900 0.075 0.000 1.225 130 Y CA 2.127 60.251 58.100 0.041 0.000 1.499 130 Y CB 0.853 39.311 38.460 -0.005 0.000 1.288 130 Y HN 0.859 nan 8.280 nan 0.000 0.575 131 G N 2.338 110.977 108.800 -0.268 0.000 2.279 131 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.223 131 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.223 131 G C 0.494 175.361 174.900 -0.055 0.000 1.015 131 G CA 0.348 45.377 45.100 -0.119 0.000 0.621 131 G HN 0.652 nan 8.290 nan 0.000 0.506 132 V N 1.232 121.196 119.914 0.084 0.000 2.743 132 V HA 0.204 4.324 4.120 -0.000 0.000 0.237 132 V C 1.644 177.815 176.094 0.128 0.000 1.113 132 V CA 1.884 64.301 62.300 0.195 0.000 1.141 132 V CB 0.176 32.162 31.823 0.272 0.000 0.873 132 V HN 0.688 nan 8.190 nan 0.000 0.486 133 N N 0.439 119.210 118.700 0.118 0.000 2.241 133 N HA -0.032 4.708 4.740 -0.000 0.000 0.238 133 N C 1.470 176.970 175.510 -0.017 0.000 1.244 133 N CA 0.094 53.186 53.050 0.069 0.000 0.880 133 N CB -0.060 38.490 38.487 0.106 0.000 1.179 133 N HN 0.511 nan 8.380 nan 0.000 0.513 134 Q N 0.629 120.357 119.800 -0.119 0.000 2.291 134 Q HA -0.132 4.208 4.340 -0.000 0.000 0.206 134 Q C -0.120 175.832 176.000 -0.079 0.000 0.976 134 Q CA 1.328 57.055 55.803 -0.128 0.000 0.875 134 Q CB -0.434 28.101 28.738 -0.338 0.000 0.927 134 Q HN 0.267 nan 8.270 nan 0.000 0.450 135 D N 0.782 121.125 120.400 -0.095 0.000 2.363 135 D HA -0.054 4.585 4.640 -0.000 0.000 0.226 135 D C 1.148 177.437 176.300 -0.019 0.000 1.020 135 D CA 0.376 54.342 54.000 -0.056 0.000 0.892 135 D CB 0.285 41.044 40.800 -0.068 0.000 0.900 135 D HN 0.324 nan 8.370 nan 0.000 0.531 136 Q N 0.115 119.913 119.800 -0.004 0.000 2.403 136 Q HA 0.128 4.468 4.340 -0.000 0.000 0.203 136 Q C 0.890 176.953 176.000 0.106 0.000 0.932 136 Q CA -0.080 55.740 55.803 0.028 0.000 0.945 136 Q CB 0.497 29.237 28.738 0.003 0.000 1.045 136 Q HN 0.371 nan 8.270 nan 0.000 0.511 137 L N 1.986 123.270 121.223 0.101 0.000 2.453 137 L HA 0.024 4.364 4.340 -0.000 0.000 0.272 137 L C 0.381 177.277 176.870 0.043 0.000 1.182 137 L CA 0.264 55.224 54.840 0.200 0.000 0.858 137 L CB 0.253 42.386 42.059 0.124 0.000 1.120 137 L HN -0.173 nan 8.230 nan 0.000 0.474 138 R N 1.346 121.739 120.500 -0.179 0.000 2.854 138 R HA 0.474 4.814 4.340 -0.000 0.000 0.271 138 R C 0.520 176.637 176.300 -0.305 0.000 0.996 138 R CA -0.218 55.647 56.100 -0.392 0.000 0.961 138 R CB 1.366 31.248 30.300 -0.696 0.000 1.182 138 R HN 0.619 nan 8.270 nan 0.000 0.479 139 A N 1.399 124.100 122.820 -0.198 0.000 1.972 139 A HA -0.153 4.166 4.320 -0.000 0.000 0.219 139 A C 1.265 178.771 177.584 -0.129 0.000 1.169 139 A CA 1.747 53.705 52.037 -0.131 0.000 0.635 139 A CB -0.437 18.497 19.000 -0.110 0.000 0.810 139 A HN 0.730 nan 8.150 nan 0.000 0.446 140 E N 0.637 120.728 120.200 -0.181 0.000 2.511 140 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 140 E C -0.415 176.173 176.600 -0.020 0.000 1.066 140 E CA 0.183 56.519 56.400 -0.107 0.000 0.871 140 E CB -0.798 28.848 29.700 -0.091 0.000 0.863 140 E HN 0.810 nan 8.360 nan 0.000 0.520 141 H N 1.432 120.486 119.070 -0.026 0.000 3.224 141 H HA 0.217 4.773 4.556 -0.000 0.000 0.265 141 H C 0.803 176.115 175.328 -0.027 0.000 1.461 141 H CA -0.726 55.309 56.048 -0.021 0.000 1.509 141 H CB 0.561 30.310 29.762 -0.021 0.000 1.686 141 H HN -0.078 nan 8.280 nan 0.000 0.514 142 R N 1.940 122.493 120.500 0.088 0.000 2.189 142 R HA 0.166 4.506 4.340 -0.000 0.000 0.203 142 R C 0.142 176.443 176.300 0.001 0.000 1.012 142 R CA 0.431 56.545 56.100 0.024 0.000 1.015 142 R CB 0.532 30.840 30.300 0.013 0.000 0.938 142 R HN 0.475 nan 8.270 nan 0.000 0.472 143 I N 1.409 121.998 120.570 0.031 0.000 2.390 143 I HA 0.249 4.419 4.170 -0.000 0.000 0.283 143 I C -0.748 175.397 176.117 0.048 0.000 1.016 143 I CA -0.659 60.660 61.300 0.030 0.000 1.151 143 I CB 2.095 40.163 38.000 0.114 0.000 1.293 143 I HN -0.384 nan 8.210 nan 0.000 0.458 144 V N 4.216 124.136 119.914 0.011 0.000 2.735 144 V HA 0.431 4.551 4.120 -0.000 0.000 0.310 144 V C -0.026 176.116 176.094 0.079 0.000 1.061 144 V CA -0.632 61.681 62.300 0.022 0.000 0.913 144 V CB 2.188 34.006 31.823 -0.008 0.000 1.005 144 V HN 0.733 nan 8.190 nan 0.000 0.428 145 S N 2.425 118.180 115.700 0.091 0.000 2.541 145 S HA 0.309 4.778 4.470 -0.000 0.000 0.283 145 S C 0.566 175.225 174.600 0.099 0.000 1.196 145 S CA -0.442 57.826 58.200 0.114 0.000 1.062 145 S CB 0.771 64.016 63.200 0.075 0.000 1.009 145 S HN 0.762 nan 8.310 nan 0.000 0.502 146 N N 2.898 121.677 118.700 0.131 0.000 2.313 146 N HA 0.364 5.104 4.740 -0.000 0.000 0.207 146 N C 0.723 176.421 175.510 0.314 0.000 1.141 146 N CA 0.775 53.918 53.050 0.155 0.000 0.830 146 N CB -0.283 38.211 38.487 0.011 0.000 1.008 146 N HN 0.911 nan 8.380 nan 0.000 0.481 147 A N -0.738 122.226 122.820 0.239 0.000 5.581 147 A HA -0.204 4.116 4.320 -0.000 0.000 0.286 147 A C 0.326 178.009 177.584 0.165 0.000 2.048 147 A CA 0.931 53.081 52.037 0.188 0.000 0.715 147 A CB -2.069 17.018 19.000 0.145 0.000 1.192 147 A HN 0.847 nan 8.150 nan 0.000 0.364 148 S N -1.995 113.689 115.700 -0.026 0.000 2.697 148 S HA 0.852 5.321 4.470 -0.000 0.000 0.289 148 S C 0.911 175.153 174.600 -0.598 0.000 1.149 148 S CA 0.438 58.371 58.200 -0.445 0.000 0.850 148 S CB 1.267 64.328 63.200 -0.232 0.000 1.151 148 S HN 2.413 nan 8.310 nan 0.000 0.491 149 A N 1.128 123.416 122.820 -0.886 0.000 1.902 149 A HA -0.005 4.314 4.320 -0.000 0.000 0.217 149 A C 2.264 179.766 177.584 -0.137 0.000 1.181 149 A CA 2.471 54.263 52.037 -0.409 0.000 0.623 149 A CB -1.870 16.951 19.000 -0.298 0.000 0.818 149 A HN 1.341 nan 8.150 nan 0.000 0.443 150 T N -2.574 111.909 114.554 -0.118 0.000 2.942 150 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 150 T C 1.869 176.535 174.700 -0.056 0.000 1.062 150 T CA 1.912 63.982 62.100 -0.050 0.000 1.139 150 T CB -1.101 67.764 68.868 -0.004 0.000 0.883 150 T HN 0.572 nan 8.240 nan 0.000 0.468 151 T N 0.967 115.478 114.554 -0.071 0.000 2.777 151 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 151 T C 2.024 176.670 174.700 -0.089 0.000 1.040 151 T CA 0.964 63.013 62.100 -0.085 0.000 1.141 151 T CB -0.701 68.119 68.868 -0.079 0.000 0.868 151 T HN 0.316 nan 8.240 nan 0.000 0.444 152 N N 1.266 119.953 118.700 -0.022 0.000 2.272 152 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 152 N C 2.131 177.652 175.510 0.018 0.000 1.014 152 N CA 1.470 54.539 53.050 0.033 0.000 0.870 152 N CB -0.257 38.330 38.487 0.167 0.000 0.975 152 N HN 0.524 nan 8.380 nan 0.000 0.433 153 S N 0.478 116.179 115.700 0.002 0.000 2.362 153 S HA -0.004 4.466 4.470 -0.000 0.000 0.221 153 S C 1.735 176.314 174.600 -0.034 0.000 1.032 153 S CA 0.406 58.608 58.200 0.003 0.000 0.973 153 S CB 0.088 63.287 63.200 -0.001 0.000 0.849 153 S HN 0.158 nan 8.310 nan 0.000 0.465 154 I N 0.714 121.250 120.570 -0.057 0.000 3.265 154 I HA 0.369 4.539 4.170 -0.000 0.000 0.282 154 I C 1.685 177.763 176.117 -0.065 0.000 1.207 154 I CA 0.161 61.424 61.300 -0.062 0.000 1.449 154 I CB -0.240 37.728 38.000 -0.053 0.000 1.121 154 I HN 0.303 nan 8.210 nan 0.000 0.442 155 I N 1.786 122.293 120.570 -0.105 0.000 2.208 155 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 155 I C -0.536 175.550 176.117 -0.052 0.000 1.097 155 I CA 1.531 62.759 61.300 -0.121 0.000 1.363 155 I CB -1.340 36.379 38.000 -0.469 0.000 1.051 155 I HN 0.197 nan 8.210 nan 0.000 0.413 156 P HA -0.097 nan 4.420 nan 0.000 0.218 156 P C 1.892 179.035 177.300 -0.262 0.000 1.149 156 P CA 1.100 64.109 63.100 -0.152 0.000 0.817 156 P CB 0.046 31.646 31.700 -0.166 0.000 0.785 157 V N -0.438 119.372 119.914 -0.174 0.000 2.358 157 V HA -0.206 3.913 4.120 -0.000 0.000 0.246 157 V C 2.352 178.402 176.094 -0.073 0.000 1.047 157 V CA 1.486 63.702 62.300 -0.140 0.000 1.035 157 V CB -1.100 30.667 31.823 -0.092 0.000 0.658 157 V HN 0.029 nan 8.190 nan 0.000 0.452 158 I N 0.205 120.762 120.570 -0.022 0.000 2.163 158 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 158 I C 2.610 178.708 176.117 -0.032 0.000 1.085 158 I CA 1.807 63.104 61.300 -0.004 0.000 1.347 158 I CB -0.365 37.653 38.000 0.030 0.000 1.044 158 I HN 0.257 nan 8.210 nan 0.000 0.408 159 K N 1.481 121.913 120.400 0.053 0.000 2.032 159 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 159 K C 1.929 178.532 176.600 0.005 0.000 1.048 159 K CA 1.749 58.096 56.287 0.099 0.000 0.927 159 K CB -0.586 32.085 32.500 0.285 0.000 0.712 159 K HN 0.226 nan 8.250 nan 0.000 0.441 160 L N 0.106 121.281 121.223 -0.079 0.000 2.012 160 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 160 L C 2.340 179.140 176.870 -0.117 0.000 1.073 160 L CA 1.356 56.131 54.840 -0.107 0.000 0.748 160 L CB -0.375 41.570 42.059 -0.189 0.000 0.891 160 L HN 0.180 nan 8.230 nan 0.000 0.431 161 L N -1.077 120.107 121.223 -0.065 0.000 2.179 161 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 161 L C 2.171 179.022 176.870 -0.030 0.000 1.096 161 L CA 0.779 55.615 54.840 -0.006 0.000 0.779 161 L CB -0.535 41.595 42.059 0.119 0.000 0.922 161 L HN 0.236 nan 8.230 nan 0.000 0.443 162 D N 0.472 120.859 120.400 -0.023 0.000 2.097 162 D HA -0.219 4.421 4.640 -0.000 0.000 0.195 162 D C 1.730 178.012 176.300 -0.029 0.000 0.989 162 D CA 1.399 55.406 54.000 0.012 0.000 0.827 162 D CB 0.084 40.909 40.800 0.042 0.000 0.966 162 D HN 0.153 nan 8.370 nan 0.000 0.456 163 D N -0.493 119.872 120.400 -0.058 0.000 2.144 163 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 163 D C 1.828 178.036 176.300 -0.154 0.000 0.984 163 D CA 1.319 55.281 54.000 -0.063 0.000 0.834 163 D CB -0.306 40.481 40.800 -0.023 0.000 0.955 163 D HN 0.326 nan 8.370 nan 0.000 0.465 164 A N -0.779 121.837 122.820 -0.339 0.000 1.935 164 A HA -0.041 4.279 4.320 -0.000 0.000 0.214 164 A C 1.388 178.634 177.584 -0.563 0.000 1.178 164 A CA 0.777 52.438 52.037 -0.626 0.000 0.640 164 A CB -0.332 17.932 19.000 -1.226 0.000 0.825 164 A HN 0.323 nan 8.150 nan 0.000 0.447 165 Y N -1.566 118.737 120.300 0.005 0.000 2.423 165 Y HA 0.427 4.977 4.550 -0.000 0.000 0.257 165 Y C 1.169 177.082 175.900 0.021 0.000 1.087 165 Y CA -0.062 58.039 58.100 0.002 0.000 1.258 165 Y CB 0.530 38.979 38.460 -0.019 0.000 1.237 165 Y HN 0.384 nan 8.280 nan 0.000 0.517 166 G N 2.394 111.268 108.800 0.122 0.000 3.115 166 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.291 166 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.291 166 G C -0.636 174.340 174.900 0.128 0.000 1.012 166 G CA -0.608 44.562 45.100 0.117 0.000 0.929 166 G HN 0.266 nan 8.290 nan 0.000 0.413 167 I N 1.663 122.311 120.570 0.130 0.000 2.496 167 I HA 0.168 4.338 4.170 -0.000 0.000 0.285 167 I C 1.515 177.685 176.117 0.088 0.000 1.080 167 I CA -0.214 61.112 61.300 0.044 0.000 1.404 167 I CB 0.911 38.836 38.000 -0.125 0.000 1.403 167 I HN 0.676 nan 8.210 nan 0.000 0.539 168 E N 3.500 123.709 120.200 0.015 0.000 2.079 168 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 168 E C 0.289 176.865 176.600 -0.039 0.000 0.961 168 E CA 0.497 56.917 56.400 0.032 0.000 0.823 168 E CB 0.346 30.052 29.700 0.009 0.000 0.789 168 E HN 0.718 nan 8.360 nan 0.000 0.459 169 S N -0.360 115.234 115.700 -0.177 0.000 2.618 169 S HA 0.741 5.211 4.470 -0.000 0.000 0.277 169 S C -0.332 173.905 174.600 -0.605 0.000 1.138 169 S CA -0.493 57.508 58.200 -0.332 0.000 0.844 169 S CB 2.411 65.481 63.200 -0.217 0.000 1.127 169 S HN 0.181 nan 8.310 nan 0.000 0.474 170 G N -0.516 107.630 108.800 -1.090 0.000 2.690 170 G HA2 0.686 4.646 3.960 -0.000 0.000 0.293 170 G HA3 0.686 4.646 3.960 -0.000 0.000 0.293 170 G C -1.432 172.866 174.900 -1.004 0.000 1.399 170 G CA -0.543 43.786 45.100 -1.285 0.000 0.890 170 G HN 0.918 nan 8.290 nan 0.000 0.485 171 T N -0.945 113.319 114.554 -0.482 0.000 2.916 171 T HA 0.641 4.991 4.350 -0.000 0.000 0.305 171 T C -1.247 173.416 174.700 -0.061 0.000 1.119 171 T CA -0.327 61.655 62.100 -0.197 0.000 1.008 171 T CB 1.655 70.432 68.868 -0.151 0.000 1.129 171 T HN 0.919 nan 8.240 nan 0.000 0.480 172 V N 2.860 122.790 119.914 0.027 0.000 2.789 172 V HA 0.714 4.833 4.120 -0.000 0.000 0.311 172 V C -0.192 175.900 176.094 -0.003 0.000 1.073 172 V CA -0.911 61.407 62.300 0.030 0.000 0.921 172 V CB 2.142 34.018 31.823 0.087 0.000 1.009 172 V HN 0.965 nan 8.190 nan 0.000 0.426 173 T N 2.013 116.544 114.554 -0.038 0.000 2.812 173 T HA 0.519 4.869 4.350 -0.000 0.000 0.282 173 T C -0.168 174.476 174.700 -0.094 0.000 0.990 173 T CA -0.337 61.733 62.100 -0.051 0.000 0.960 173 T CB 1.542 70.379 68.868 -0.053 0.000 0.948 173 T HN 0.763 nan 8.240 nan 0.000 0.438 174 T N 3.697 118.176 114.554 -0.125 0.000 2.795 174 T HA 0.495 4.845 4.350 -0.000 0.000 0.282 174 T C 0.281 174.836 174.700 -0.242 0.000 0.980 174 T CA -0.498 61.448 62.100 -0.256 0.000 1.012 174 T CB 0.378 68.970 68.868 -0.461 0.000 0.936 174 T HN 0.437 nan 8.240 nan 0.000 0.457 175 I N 4.760 125.219 120.570 -0.186 0.000 2.310 175 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 175 I C 0.492 176.593 176.117 -0.026 0.000 1.073 175 I CA -0.705 60.555 61.300 -0.067 0.000 1.216 175 I CB 0.130 38.127 38.000 -0.005 0.000 1.415 175 I HN 0.490 nan 8.210 nan 0.000 0.480 176 H N 3.806 122.927 119.070 0.084 0.000 2.511 176 H HA 0.252 4.808 4.556 -0.000 0.000 0.346 176 H C 0.277 175.690 175.328 0.141 0.000 1.128 176 H CA -0.374 55.748 56.048 0.123 0.000 1.342 176 H CB 1.529 31.355 29.762 0.107 0.000 1.470 176 H HN 0.492 nan 8.280 nan 0.000 0.546 177 S N 0.795 116.707 115.700 0.352 0.000 2.549 177 S HA 0.224 4.694 4.470 -0.000 0.000 0.279 177 S C 1.338 175.995 174.600 0.095 0.000 1.321 177 S CA -0.361 57.958 58.200 0.199 0.000 1.054 177 S CB 1.362 64.673 63.200 0.185 0.000 0.899 177 S HN 0.739 nan 8.310 nan 0.000 0.497 178 A N 2.992 125.818 122.820 0.010 0.000 2.019 178 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 178 A C 2.036 179.565 177.584 -0.092 0.000 1.164 178 A CA 1.209 53.235 52.037 -0.019 0.000 0.644 178 A CB -0.798 18.197 19.000 -0.009 0.000 0.805 178 A HN 0.877 nan 8.150 nan 0.000 0.449 179 M N -0.642 118.827 119.600 -0.218 0.000 2.159 179 M HA -0.100 4.379 4.480 -0.000 0.000 0.263 179 M C 0.278 176.445 176.300 -0.221 0.000 1.063 179 M CA 0.760 55.906 55.300 -0.258 0.000 1.110 179 M CB -0.644 31.739 32.600 -0.363 0.000 1.374 179 M HN 0.465 nan 8.290 nan 0.000 0.411 180 H N 0.834 119.911 119.070 0.011 0.000 2.964 180 H HA -0.026 4.530 4.556 -0.000 0.000 0.328 180 H C 0.827 176.133 175.328 -0.037 0.000 1.030 180 H CA 0.100 56.146 56.048 -0.003 0.000 1.445 180 H CB 0.313 30.078 29.762 0.005 0.000 1.449 180 H HN 0.308 nan 8.280 nan 0.000 0.581 181 D N 2.045 122.503 120.400 0.097 0.000 2.097 181 D HA -0.096 4.544 4.640 -0.000 0.000 0.195 181 D C 0.682 176.975 176.300 -0.012 0.000 0.989 181 D CA 1.497 55.514 54.000 0.028 0.000 0.827 181 D CB 0.249 41.069 40.800 0.033 0.000 0.966 181 D HN 0.669 nan 8.370 nan 0.000 0.456 182 Q N -0.590 119.191 119.800 -0.032 0.000 3.793 182 Q HA 0.270 4.610 4.340 -0.000 0.000 0.167 182 Q C 0.220 176.167 176.000 -0.089 0.000 0.828 182 Q CA -0.415 55.349 55.803 -0.065 0.000 0.847 182 Q CB -0.756 27.949 28.738 -0.054 0.000 1.498 182 Q HN 0.210 nan 8.270 nan 0.000 0.471 183 Q N -0.094 119.624 119.800 -0.137 0.000 2.124 183 Q HA 0.407 4.747 4.340 -0.000 0.000 0.202 183 Q C 1.242 177.196 176.000 -0.076 0.000 0.977 183 Q CA 2.210 57.932 55.803 -0.135 0.000 0.850 183 Q CB 0.230 28.826 28.738 -0.236 0.000 0.901 183 Q HN 1.574 nan 8.270 nan 0.000 0.429 184 V N -1.968 117.905 119.914 -0.068 0.000 3.282 184 V HA 0.706 4.826 4.120 -0.000 0.000 0.295 184 V C -1.204 174.873 176.094 -0.030 0.000 1.451 184 V CA -0.606 61.675 62.300 -0.031 0.000 1.062 184 V CB 1.285 33.108 31.823 -0.000 0.000 1.128 184 V HN -0.016 nan 8.190 nan 0.000 0.456 193 L N 2.796 124.021 121.223 0.002 0.000 2.456 193 L HA 0.067 4.407 4.340 -0.000 0.000 0.224 193 L C 2.214 179.086 176.870 0.003 0.000 1.148 193 L CA 0.625 55.466 54.840 0.003 0.000 0.825 193 L CB -0.086 41.975 42.059 0.003 0.000 0.937 193 L HN 0.329 nan 8.230 nan 0.000 0.450 194 R N -0.500 120.003 120.500 0.005 0.000 2.153 194 R HA -0.035 4.305 4.340 -0.000 0.000 0.218 194 R C 2.212 178.514 176.300 0.004 0.000 1.072 194 R CA 0.578 56.681 56.100 0.006 0.000 0.990 194 R CB -0.129 30.176 30.300 0.009 0.000 0.889 194 R HN 0.292 nan 8.270 nan 0.000 0.452 195 R N 0.350 120.851 120.500 0.002 0.000 2.148 195 R HA -0.046 4.294 4.340 -0.000 0.000 0.223 195 R C 1.407 177.706 176.300 -0.001 0.000 1.088 195 R CA 1.595 57.695 56.100 -0.001 0.000 0.985 195 R CB -0.024 30.274 30.300 -0.004 0.000 0.880 195 R HN 0.258 nan 8.270 nan 0.000 0.451 196 T N -0.872 113.681 114.554 -0.001 0.000 3.272 196 T HA 0.196 4.546 4.350 -0.000 0.000 0.250 196 T C 0.653 175.353 174.700 0.000 0.000 1.082 196 T CA -0.253 61.846 62.100 -0.001 0.000 0.968 196 T CB 0.046 68.914 68.868 -0.001 0.000 1.015 196 T HN -0.129 nan 8.240 nan 0.000 0.563 197 R N 1.367 121.868 120.500 0.001 0.000 2.543 197 R HA 0.725 5.065 4.340 -0.000 0.000 0.268 197 R C 0.801 177.102 176.300 0.001 0.000 1.067 197 R CA -0.403 55.697 56.100 0.002 0.000 1.142 197 R CB 0.304 30.606 30.300 0.003 0.000 1.110 197 R HN 0.397 nan 8.270 nan 0.000 0.549 198 A N 0.814 123.634 122.820 0.001 0.000 2.455 198 A HA 0.334 4.654 4.320 -0.000 0.000 0.244 198 A C 0.001 177.586 177.584 0.001 0.000 1.099 198 A CA 0.331 52.369 52.037 0.001 0.000 0.786 198 A CB -0.058 18.943 19.000 0.001 0.000 1.051 198 A HN 0.726 nan 8.150 nan 0.000 0.508 199 A N 0.349 123.169 122.820 -0.000 0.000 2.396 199 A HA 0.491 4.811 4.320 -0.000 0.000 0.279 199 A C 1.007 178.592 177.584 0.001 0.000 1.165 199 A CA 0.322 52.359 52.037 -0.000 0.000 0.824 199 A CB -0.335 18.664 19.000 -0.002 0.000 1.100 199 A HN 1.827 nan 8.150 nan 0.000 0.516 200 S N 1.217 116.918 115.700 0.002 0.000 2.728 200 S HA 0.161 4.630 4.470 -0.000 0.000 0.257 200 S C 0.224 174.827 174.600 0.005 0.000 1.060 200 S CA 0.253 58.456 58.200 0.003 0.000 1.126 200 S CB -0.311 62.892 63.200 0.004 0.000 1.099 200 S HN 0.841 nan 8.310 nan 0.000 0.617 201 Q N 1.208 121.010 119.800 0.005 0.000 2.460 201 Q HA -0.116 4.224 4.340 -0.000 0.000 0.311 201 Q C -0.753 175.254 176.000 0.011 0.000 1.396 201 Q CA 0.602 56.409 55.803 0.007 0.000 0.838 201 Q CB -2.441 26.300 28.738 0.005 0.000 1.140 201 Q HN 0.559 nan 8.270 nan 0.000 0.415 202 S N 0.187 115.894 115.700 0.012 0.000 2.672 202 S HA 0.593 5.063 4.470 -0.000 0.000 0.276 202 S C 0.616 175.228 174.600 0.021 0.000 1.207 202 S CA -0.734 57.475 58.200 0.015 0.000 1.002 202 S CB 0.972 64.180 63.200 0.013 0.000 0.998 202 S HN 0.317 nan 8.310 nan 0.000 0.542 203 I N 1.941 122.524 120.570 0.023 0.000 2.371 203 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 203 I C -0.619 175.515 176.117 0.028 0.000 1.028 203 I CA 0.115 61.433 61.300 0.029 0.000 1.345 203 I CB 0.417 38.433 38.000 0.027 0.000 1.407 203 I HN 0.365 nan 8.210 nan 0.000 0.501 204 I N 8.493 129.085 120.570 0.035 0.000 2.448 204 I HA 0.297 4.467 4.170 -0.000 0.000 0.281 204 I C -2.370 173.771 176.117 0.041 0.000 1.027 204 I CA -2.093 59.226 61.300 0.032 0.000 1.111 204 I CB 1.700 39.717 38.000 0.028 0.000 1.236 204 I HN 0.237 nan 8.210 nan 0.000 0.452 205 P HA 0.020 nan 4.420 nan 0.000 0.265 205 P C -0.697 176.628 177.300 0.042 0.000 1.193 205 P CA 0.144 63.267 63.100 0.039 0.000 0.765 205 P CB 0.952 32.668 31.700 0.027 0.000 0.823 206 V N 3.379 123.327 119.914 0.058 0.000 2.876 206 V HA 0.290 4.410 4.120 -0.000 0.000 0.312 206 V C -0.953 175.175 176.094 0.056 0.000 1.085 206 V CA -0.890 61.441 62.300 0.052 0.000 0.945 206 V CB 2.275 34.131 31.823 0.056 0.000 1.017 206 V HN 0.350 nan 8.190 nan 0.000 0.428 207 D N 3.088 123.510 120.400 0.037 0.000 2.417 207 D HA 0.249 4.888 4.640 -0.000 0.000 0.250 207 D C -0.036 176.293 176.300 0.048 0.000 1.166 207 D CA 0.644 54.666 54.000 0.037 0.000 0.881 207 D CB 1.482 42.295 40.800 0.022 0.000 1.164 207 D HN 0.630 nan 8.370 nan 0.000 0.467 208 T N 1.155 115.745 114.554 0.060 0.000 2.855 208 T HA 0.250 4.600 4.350 -0.000 0.000 0.281 208 T C 0.571 175.304 174.700 0.056 0.000 1.007 208 T CA -0.730 61.416 62.100 0.077 0.000 1.009 208 T CB 0.884 69.810 68.868 0.097 0.000 0.983 208 T HN 0.165 nan 8.240 nan 0.000 0.455 209 K N 3.516 123.945 120.400 0.049 0.000 2.500 209 K HA 0.218 4.538 4.320 -0.000 0.000 0.206 209 K C 1.342 177.965 176.600 0.039 0.000 1.034 209 K CA -0.184 56.127 56.287 0.040 0.000 1.179 209 K CB 0.117 32.635 32.500 0.030 0.000 0.884 209 K HN 0.404 nan 8.250 nan 0.000 0.493 210 L N 0.550 121.800 121.223 0.044 0.000 2.109 210 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 210 L C 2.010 178.893 176.870 0.022 0.000 1.086 210 L CA 1.624 56.480 54.840 0.027 0.000 0.760 210 L CB -0.336 41.741 42.059 0.029 0.000 0.910 210 L HN 0.153 nan 8.230 nan 0.000 0.437 211 A N -0.542 122.311 122.820 0.055 0.000 1.897 211 A HA -0.013 4.306 4.320 -0.000 0.000 0.215 211 A C 2.448 180.069 177.584 0.061 0.000 1.181 211 A CA 1.440 53.523 52.037 0.077 0.000 0.620 211 A CB -1.089 17.995 19.000 0.140 0.000 0.821 211 A HN 0.525 nan 8.150 nan 0.000 0.443 212 A N -0.399 122.456 122.820 0.058 0.000 1.940 212 A HA 0.053 4.373 4.320 -0.000 0.000 0.219 212 A C 2.346 179.956 177.584 0.044 0.000 1.176 212 A CA 2.034 54.103 52.037 0.053 0.000 0.631 212 A CB -1.268 17.759 19.000 0.045 0.000 0.814 212 A HN 0.723 nan 8.150 nan 0.000 0.446 213 G N -0.515 108.302 108.800 0.029 0.000 2.430 213 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.216 213 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.216 213 G C 1.484 176.397 174.900 0.022 0.000 1.146 213 G CA 0.897 46.013 45.100 0.027 0.000 0.793 213 G HN 0.469 nan 8.290 nan 0.000 0.537 214 I N 1.619 122.177 120.570 -0.020 0.000 2.252 214 I HA -0.144 4.025 4.170 -0.000 0.000 0.245 214 I C 3.120 179.296 176.117 0.098 0.000 1.102 214 I CA 1.754 63.027 61.300 -0.046 0.000 1.385 214 I CB -0.223 37.566 38.000 -0.351 0.000 1.064 214 I HN 0.286 nan 8.210 nan 0.000 0.414 215 T N -1.862 112.747 114.554 0.091 0.000 3.043 215 T HA -0.083 4.267 4.350 -0.000 0.000 0.263 215 T C 1.937 176.700 174.700 0.106 0.000 1.094 215 T CA 0.435 62.630 62.100 0.159 0.000 1.127 215 T CB -0.221 68.746 68.868 0.165 0.000 0.905 215 T HN 0.191 nan 8.240 nan 0.000 0.490 216 R N -0.193 120.348 120.500 0.069 0.000 2.073 216 R HA 0.085 4.425 4.340 -0.000 0.000 0.234 216 R C 2.057 178.346 176.300 -0.019 0.000 1.134 216 R CA 1.305 57.419 56.100 0.025 0.000 0.952 216 R CB -0.589 29.727 30.300 0.026 0.000 0.850 216 R HN 0.426 nan 8.270 nan 0.000 0.433 217 F N -0.610 119.234 119.950 -0.176 0.000 2.146 217 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 217 F C 0.117 175.632 175.800 -0.474 0.000 1.096 217 F CA 1.091 58.862 58.000 -0.382 0.000 1.275 217 F CB 0.307 38.960 39.000 -0.577 0.000 1.008 217 F HN -0.097 nan 8.300 nan 0.000 0.480 218 F N 1.344 121.395 119.950 0.168 0.000 2.449 218 F HA 0.351 4.878 4.527 -0.000 0.000 0.344 218 F C -1.718 174.027 175.800 -0.090 0.000 1.180 218 F CA -3.004 54.999 58.000 0.005 0.000 1.209 218 F CB 0.178 39.221 39.000 0.071 0.000 1.440 218 F HN -0.191 nan 8.300 nan 0.000 0.526 219 P HA -0.207 nan 4.420 nan 0.000 0.225 219 P C 1.300 178.591 177.300 -0.016 0.000 1.148 219 P CA 1.064 64.180 63.100 0.026 0.000 0.779 219 P CB 0.199 31.892 31.700 -0.011 0.000 0.780 220 Q N -0.250 119.468 119.800 -0.136 0.000 2.439 220 Q HA -0.119 4.221 4.340 -0.000 0.000 0.211 220 Q C 1.273 177.163 176.000 -0.185 0.000 0.978 220 Q CA 1.234 56.907 55.803 -0.215 0.000 0.897 220 Q CB -1.281 27.243 28.738 -0.356 0.000 0.956 220 Q HN 0.352 nan 8.270 nan 0.000 0.483 221 F N 1.099 121.156 119.950 0.179 0.000 2.727 221 F HA 0.213 4.740 4.527 -0.000 0.000 0.302 221 F C 0.622 176.546 175.800 0.206 0.000 1.097 221 F CA -1.002 57.134 58.000 0.228 0.000 1.330 221 F CB 0.167 39.368 39.000 0.335 0.000 1.084 221 F HN -0.052 nan 8.300 nan 0.000 0.578 222 N N 2.078 120.937 118.700 0.265 0.000 2.292 222 N HA -0.146 4.594 4.740 -0.000 0.000 0.258 222 N C 0.233 175.853 175.510 0.185 0.000 1.261 222 N CA 1.223 54.390 53.050 0.195 0.000 0.845 222 N CB 0.167 38.724 38.487 0.118 0.000 1.064 222 N HN 0.330 nan 8.380 nan 0.000 0.471 223 D N 0.491 120.988 120.400 0.161 0.000 3.028 223 D HA -0.169 4.471 4.640 -0.000 0.000 0.207 223 D C 0.341 176.716 176.300 0.124 0.000 1.100 223 D CA 0.642 54.712 54.000 0.117 0.000 0.995 223 D CB -0.251 40.602 40.800 0.089 0.000 1.108 223 D HN 0.552 nan 8.370 nan 0.000 0.421 224 R N -0.906 119.711 120.500 0.195 0.000 2.531 224 R HA 0.327 4.667 4.340 -0.000 0.000 0.316 224 R C -0.282 176.042 176.300 0.041 0.000 0.955 224 R CA -0.019 56.165 56.100 0.140 0.000 1.120 224 R CB 0.528 30.975 30.300 0.245 0.000 1.361 224 R HN 0.095 nan 8.270 nan 0.000 0.534 225 F N 0.426 120.401 119.950 0.042 0.000 2.596 225 F HA 0.407 4.934 4.527 -0.000 0.000 0.311 225 F C -0.315 175.498 175.800 0.022 0.000 1.116 225 F CA -0.639 57.367 58.000 0.010 0.000 0.957 225 F CB 2.124 41.148 39.000 0.040 0.000 1.250 225 F HN -0.274 nan 8.300 nan 0.000 0.444 226 E N 1.980 122.299 120.200 0.199 0.000 2.429 226 E HA 0.857 5.207 4.350 -0.000 0.000 0.276 226 E C -1.507 175.177 176.600 0.139 0.000 0.953 226 E CA -1.146 55.336 56.400 0.137 0.000 0.787 226 E CB 2.380 32.109 29.700 0.049 0.000 1.307 226 E HN 0.616 nan 8.360 nan 0.000 0.458 227 A N 1.251 124.130 122.820 0.098 0.000 2.574 227 A HA 0.783 5.103 4.320 -0.000 0.000 0.297 227 A C -0.845 176.768 177.584 0.049 0.000 1.062 227 A CA -0.717 51.367 52.037 0.077 0.000 0.686 227 A CB 0.925 19.979 19.000 0.091 0.000 1.285 227 A HN 0.568 nan 8.150 nan 0.000 0.403 228 I N -1.824 118.765 120.570 0.032 0.000 3.206 228 I HA 1.028 5.197 4.170 -0.000 0.000 0.313 228 I C -0.258 175.874 176.117 0.026 0.000 1.103 228 I CA -1.290 60.028 61.300 0.030 0.000 0.985 228 I CB 2.296 40.307 38.000 0.018 0.000 1.240 228 I HN 1.191 nan 8.210 nan 0.000 0.464 229 A N 1.797 124.643 122.820 0.043 0.000 2.604 229 A HA 0.782 5.101 4.320 -0.000 0.000 0.295 229 A C -1.089 176.545 177.584 0.084 0.000 1.067 229 A CA -0.333 51.740 52.037 0.060 0.000 0.683 229 A CB 1.631 20.724 19.000 0.154 0.000 1.281 229 A HN 1.498 nan 8.150 nan 0.000 0.407 230 V N -1.186 118.781 119.914 0.089 0.000 3.040 230 V HA 0.859 4.978 4.120 -0.000 0.000 0.312 230 V C -0.645 175.540 176.094 0.151 0.000 1.115 230 V CA -1.182 61.174 62.300 0.094 0.000 0.998 230 V CB 1.860 33.715 31.823 0.052 0.000 1.042 230 V HN 0.932 nan 8.190 nan 0.000 0.433 231 R N 1.641 122.215 120.500 0.124 0.000 2.393 231 R HA 0.814 5.153 4.340 -0.000 0.000 0.310 231 R C -0.665 175.687 176.300 0.086 0.000 0.968 231 R CA -0.616 55.561 56.100 0.129 0.000 0.867 231 R CB 2.011 32.362 30.300 0.085 0.000 1.124 231 R HN 0.950 nan 8.270 nan 0.000 0.450 232 V N -0.208 119.760 119.914 0.092 0.000 2.815 232 V HA 0.535 4.655 4.120 -0.000 0.000 0.314 232 V C -2.336 173.788 176.094 0.051 0.000 1.064 232 V CA -2.657 59.682 62.300 0.065 0.000 0.952 232 V CB 1.913 33.778 31.823 0.070 0.000 1.020 232 V HN 0.635 nan 8.190 nan 0.000 0.439 233 P HA 0.147 nan 4.420 nan 0.000 0.261 233 P C 0.473 177.779 177.300 0.012 0.000 1.650 233 P CA 0.277 63.385 63.100 0.014 0.000 0.846 233 P CB -1.104 30.600 31.700 0.008 0.000 1.758 234 T N -4.430 110.140 114.554 0.028 0.000 2.849 234 T HA 0.518 4.868 4.350 -0.000 0.000 0.276 234 T C 1.134 175.838 174.700 0.007 0.000 0.971 234 T CA -0.645 61.472 62.100 0.029 0.000 0.949 234 T CB 0.503 69.413 68.868 0.070 0.000 1.093 234 T HN -0.046 nan 8.240 nan 0.000 0.545 235 I N 1.489 122.067 120.570 0.013 0.000 2.781 235 I HA 0.579 4.749 4.170 -0.000 0.000 0.303 235 I C 0.935 177.074 176.117 0.038 0.000 1.161 235 I CA -0.242 61.054 61.300 -0.007 0.000 1.341 235 I CB -2.065 35.920 38.000 -0.026 0.000 1.585 235 I HN 0.959 nan 8.210 nan 0.000 0.567 236 N N 0.601 119.359 118.700 0.097 0.000 2.994 236 N HA -0.148 4.592 4.740 -0.000 0.000 0.221 236 N C -0.392 175.311 175.510 0.323 0.000 0.900 236 N CA 1.228 54.432 53.050 0.257 0.000 1.008 236 N CB -1.317 37.260 38.487 0.150 0.000 1.053 236 N HN 0.594 nan 8.380 nan 0.000 0.580 237 V N 0.827 120.886 119.914 0.243 0.000 2.532 237 V HA 0.594 4.714 4.120 -0.000 0.000 0.295 237 V C 0.732 177.012 176.094 0.311 0.000 1.041 237 V CA -0.152 62.311 62.300 0.271 0.000 0.926 237 V CB 1.683 33.643 31.823 0.229 0.000 0.992 237 V HN 0.201 nan 8.190 nan 0.000 0.457 238 T N 3.281 118.013 114.554 0.296 0.000 2.902 238 T HA 0.711 5.061 4.350 -0.000 0.000 0.283 238 T C -0.097 174.751 174.700 0.246 0.000 1.009 238 T CA -0.239 61.998 62.100 0.229 0.000 1.051 238 T CB 1.597 70.545 68.868 0.134 0.000 0.999 238 T HN 0.951 nan 8.240 nan 0.000 0.474 239 A N 2.902 125.785 122.820 0.104 0.000 2.330 239 A HA 0.817 5.137 4.320 -0.000 0.000 0.327 239 A C -0.629 176.841 177.584 -0.190 0.000 1.155 239 A CA -0.733 51.223 52.037 -0.135 0.000 0.803 239 A CB 0.490 19.298 19.000 -0.321 0.000 1.208 239 A HN 0.834 nan 8.150 nan 0.000 0.477 240 I N 1.855 122.284 120.570 -0.236 0.000 2.406 240 I HA 0.290 4.459 4.170 -0.000 0.000 0.290 240 I C -1.051 174.942 176.117 -0.207 0.000 0.999 240 I CA -0.513 60.672 61.300 -0.191 0.000 1.124 240 I CB 2.075 39.989 38.000 -0.144 0.000 1.289 240 I HN 0.620 nan 8.210 nan 0.000 0.441 241 D N 7.258 127.560 120.400 -0.162 0.000 2.460 241 D HA 0.331 4.971 4.640 -0.000 0.000 0.232 241 D C -1.304 174.937 176.300 -0.099 0.000 1.079 241 D CA -0.418 53.492 54.000 -0.150 0.000 0.864 241 D CB 1.267 41.984 40.800 -0.140 0.000 1.048 241 D HN 0.234 nan 8.370 nan 0.000 0.523 242 L N 2.974 124.143 121.223 -0.090 0.000 2.272 242 L HA 0.546 4.886 4.340 -0.000 0.000 0.289 242 L C -0.893 175.934 176.870 -0.072 0.000 1.032 242 L CA -0.140 54.668 54.840 -0.052 0.000 0.810 242 L CB 1.530 43.571 42.059 -0.030 0.000 1.205 242 L HN 0.213 nan 8.230 nan 0.000 0.422 243 S N 4.744 120.391 115.700 -0.087 0.000 2.498 243 S HA 0.762 5.232 4.470 -0.000 0.000 0.317 243 S C -0.790 173.711 174.600 -0.166 0.000 1.090 243 S CA -0.610 57.523 58.200 -0.110 0.000 1.089 243 S CB 1.374 64.510 63.200 -0.107 0.000 0.997 243 S HN 0.641 nan 8.310 nan 0.000 0.470 244 V N 0.578 120.402 119.914 -0.150 0.000 2.789 244 V HA 0.851 4.971 4.120 -0.000 0.000 0.311 244 V C -0.012 176.001 176.094 -0.136 0.000 1.073 244 V CA -1.016 61.164 62.300 -0.199 0.000 0.921 244 V CB 1.380 33.100 31.823 -0.171 0.000 1.009 244 V HN 0.795 nan 8.190 nan 0.000 0.426 245 T N 1.604 116.072 114.554 -0.144 0.000 2.889 245 T HA 0.769 5.119 4.350 -0.000 0.000 0.291 245 T C -0.018 174.667 174.700 -0.025 0.000 0.995 245 T CA -0.130 61.929 62.100 -0.067 0.000 1.092 245 T CB 1.297 70.125 68.868 -0.067 0.000 0.954 245 T HN 1.966 nan 8.240 nan 0.000 0.506 246 V N 0.466 120.409 119.914 0.050 0.000 2.962 246 V HA 0.577 4.697 4.120 -0.000 0.000 0.313 246 V C 0.756 176.971 176.094 0.201 0.000 1.099 246 V CA -1.214 61.146 62.300 0.100 0.000 0.971 246 V CB 1.927 33.807 31.823 0.095 0.000 1.028 246 V HN 0.849 nan 8.190 nan 0.000 0.430 247 K N 0.342 120.846 120.400 0.173 0.000 2.062 247 K HA 0.113 4.433 4.320 -0.000 0.000 0.205 247 K C 0.977 177.720 176.600 0.238 0.000 1.051 247 K CA 0.825 57.222 56.287 0.183 0.000 0.941 247 K CB 0.051 32.620 32.500 0.116 0.000 0.719 247 K HN 0.573 nan 8.250 nan 0.000 0.440 248 K N 2.314 122.813 120.400 0.165 0.000 2.322 248 K HA 0.129 4.449 4.320 -0.000 0.000 0.283 248 K C -2.606 173.924 176.600 -0.118 0.000 1.042 248 K CA -2.007 54.340 56.287 0.100 0.000 0.958 248 K CB 0.897 33.512 32.500 0.192 0.000 0.984 248 K HN -0.116 nan 8.250 nan 0.000 0.473 249 P HA 0.063 nan 4.420 nan 0.000 0.276 249 P C -0.675 176.415 177.300 -0.349 0.000 1.230 249 P CA -0.310 62.491 63.100 -0.498 0.000 0.776 249 P CB 0.860 32.391 31.700 -0.282 0.000 0.888 250 V N -0.017 119.643 119.914 -0.423 0.000 3.159 250 V HA 0.655 4.775 4.120 -0.000 0.000 0.308 250 V C -0.705 175.223 176.094 -0.276 0.000 1.190 250 V CA -1.115 60.953 62.300 -0.387 0.000 1.037 250 V CB 2.481 33.888 31.823 -0.693 0.000 1.060 250 V HN 0.299 nan 8.190 nan 0.000 0.437 251 K N 0.684 120.962 120.400 -0.205 0.000 2.340 251 K HA 0.817 5.137 4.320 -0.000 0.000 0.244 251 K C 1.017 177.546 176.600 -0.118 0.000 0.973 251 K CA -0.317 55.889 56.287 -0.134 0.000 0.828 251 K CB 2.302 34.751 32.500 -0.085 0.000 1.226 251 K HN 0.896 nan 8.250 nan 0.000 0.437 252 A N 1.704 124.476 122.820 -0.080 0.000 1.908 252 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 252 A C 1.765 179.336 177.584 -0.022 0.000 1.181 252 A CA 2.462 54.468 52.037 -0.052 0.000 0.627 252 A CB -1.062 17.919 19.000 -0.031 0.000 0.818 252 A HN 0.961 nan 8.150 nan 0.000 0.445 253 N N 0.217 118.907 118.700 -0.016 0.000 2.104 253 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 253 N C 1.375 176.885 175.510 -0.000 0.000 1.024 253 N CA 1.900 54.952 53.050 0.003 0.000 0.853 253 N CB -0.589 37.900 38.487 0.003 0.000 1.008 253 N HN 0.677 nan 8.380 nan 0.000 0.424 254 E N 0.086 120.277 120.200 -0.015 0.000 2.072 254 E HA -0.082 4.267 4.350 -0.000 0.000 0.191 254 E C 1.996 178.625 176.600 0.048 0.000 0.985 254 E CA 1.070 57.475 56.400 0.008 0.000 0.801 254 E CB -0.061 29.635 29.700 -0.006 0.000 0.750 254 E HN 0.191 nan 8.360 nan 0.000 0.452 255 V N 2.122 122.045 119.914 0.014 0.000 2.295 255 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 255 V C 1.902 178.033 176.094 0.061 0.000 1.049 255 V CA 1.739 64.080 62.300 0.069 0.000 1.024 255 V CB -0.499 31.318 31.823 -0.011 0.000 0.648 255 V HN 0.269 nan 8.190 nan 0.000 0.447 256 N N 0.023 118.750 118.700 0.045 0.000 2.120 256 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 256 N C 1.792 177.192 175.510 -0.184 0.000 1.024 256 N CA 1.276 54.350 53.050 0.040 0.000 0.852 256 N CB -0.493 38.092 38.487 0.163 0.000 1.003 256 N HN 0.369 nan 8.380 nan 0.000 0.424 257 L N 0.325 121.483 121.223 -0.108 0.000 2.042 257 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 257 L C 2.243 179.041 176.870 -0.119 0.000 1.076 257 L CA 0.819 55.582 54.840 -0.128 0.000 0.749 257 L CB -0.267 41.764 42.059 -0.046 0.000 0.893 257 L HN 0.164 nan 8.230 nan 0.000 0.432 258 L N -0.662 120.536 121.223 -0.042 0.000 2.027 258 L HA -0.210 4.130 4.340 -0.000 0.000 0.206 258 L C 2.237 179.071 176.870 -0.061 0.000 1.074 258 L CA 1.689 56.518 54.840 -0.019 0.000 0.745 258 L CB -0.243 41.849 42.059 0.054 0.000 0.898 258 L HN 0.118 nan 8.230 nan 0.000 0.433 259 L N -0.909 120.264 121.223 -0.083 0.000 2.093 259 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 259 L C 2.661 179.412 176.870 -0.198 0.000 1.085 259 L CA 1.449 56.242 54.840 -0.078 0.000 0.755 259 L CB -0.652 41.432 42.059 0.042 0.000 0.904 259 L HN 0.462 nan 8.230 nan 0.000 0.435 260 Q N 0.693 120.155 119.800 -0.563 0.000 2.084 260 Q HA -0.226 4.113 4.340 -0.000 0.000 0.202 260 Q C 2.186 178.076 176.000 -0.184 0.000 0.978 260 Q CA 1.550 56.971 55.803 -0.636 0.000 0.844 260 Q CB 0.130 28.344 28.738 -0.873 0.000 0.898 260 Q HN 0.402 nan 8.270 nan 0.000 0.426 261 K N -0.023 120.304 120.400 -0.121 0.000 2.063 261 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 261 K C 2.107 178.741 176.600 0.057 0.000 1.048 261 K CA 1.169 57.445 56.287 -0.020 0.000 0.928 261 K CB -0.238 32.255 32.500 -0.012 0.000 0.713 261 K HN 0.257 nan 8.250 nan 0.000 0.442 262 A N 1.698 124.566 122.820 0.078 0.000 1.865 262 A HA -0.191 4.128 4.320 -0.000 0.000 0.217 262 A C 2.431 180.174 177.584 0.265 0.000 1.191 262 A CA 2.112 54.280 52.037 0.218 0.000 0.623 262 A CB -0.910 18.175 19.000 0.141 0.000 0.826 262 A HN 0.358 nan 8.150 nan 0.000 0.444 263 A N -0.843 122.091 122.820 0.189 0.000 1.917 263 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 263 A C 2.058 179.816 177.584 0.290 0.000 1.182 263 A CA 1.810 53.989 52.037 0.237 0.000 0.633 263 A CB -0.562 18.564 19.000 0.210 0.000 0.819 263 A HN 0.699 nan 8.150 nan 0.000 0.448 264 Q N -1.334 118.584 119.800 0.196 0.000 2.425 264 Q HA 0.196 4.536 4.340 -0.000 0.000 0.204 264 Q C 1.364 177.427 176.000 0.104 0.000 0.933 264 Q CA 0.378 56.278 55.803 0.161 0.000 0.939 264 Q CB 0.316 29.103 28.738 0.082 0.000 1.044 264 Q HN 0.666 nan 8.270 nan 0.000 0.513 265 G N -0.053 108.835 108.800 0.146 0.000 2.890 265 G HA2 0.283 4.243 3.960 -0.000 0.000 0.199 265 G HA3 0.283 4.243 3.960 -0.000 0.000 0.199 265 G C 0.797 175.763 174.900 0.111 0.000 1.729 265 G CA 0.248 45.404 45.100 0.093 0.000 0.767 265 G HN 0.143 nan 8.290 nan 0.000 0.804 266 A N -0.525 122.352 122.820 0.095 0.000 2.070 266 A HA 0.264 4.584 4.320 -0.000 0.000 0.220 266 A C 1.445 178.882 177.584 -0.245 0.000 1.159 266 A CA 1.153 53.150 52.037 -0.066 0.000 0.656 266 A CB -0.453 18.488 19.000 -0.098 0.000 0.800 266 A HN 0.330 nan 8.150 nan 0.000 0.453 267 F N -1.460 118.558 119.950 0.114 0.000 2.668 267 F HA 0.226 4.753 4.527 -0.000 0.000 0.301 267 F C 0.666 176.577 175.800 0.184 0.000 1.106 267 F CA -0.842 57.236 58.000 0.129 0.000 1.289 267 F CB -0.247 38.817 39.000 0.107 0.000 1.006 267 F HN 0.295 nan 8.300 nan 0.000 0.535 268 H N 0.268 119.457 119.070 0.200 0.000 3.094 268 H HA 0.344 4.900 4.556 -0.000 0.000 0.320 268 H C 1.345 176.788 175.328 0.191 0.000 1.000 268 H CA 1.130 57.298 56.048 0.200 0.000 1.413 268 H CB 0.501 30.344 29.762 0.134 0.000 1.405 268 H HN 0.478 nan 8.280 nan 0.000 0.586 269 G N 3.899 112.520 108.800 -0.298 0.000 2.253 269 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.251 269 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.251 269 G C 0.703 175.557 174.900 -0.077 0.000 0.998 269 G CA 0.511 45.440 45.100 -0.284 0.000 0.621 269 G HN 0.521 nan 8.290 nan 0.000 0.524 270 I N -0.153 120.537 120.570 0.200 0.000 3.366 270 I HA 0.296 4.466 4.170 -0.000 0.000 0.267 270 I C 1.028 177.364 176.117 0.364 0.000 1.149 270 I CA 0.594 62.057 61.300 0.273 0.000 1.436 270 I CB -0.237 37.974 38.000 0.352 0.000 1.379 270 I HN 0.021 nan 8.210 nan 0.000 0.460 271 V N 2.829 122.964 119.914 0.369 0.000 2.417 271 V HA 0.374 4.494 4.120 -0.000 0.000 0.291 271 V C -0.582 175.605 176.094 0.154 0.000 1.024 271 V CA -0.621 61.809 62.300 0.217 0.000 0.861 271 V CB 2.254 34.134 31.823 0.096 0.000 0.985 271 V HN 0.155 nan 8.190 nan 0.000 0.436 272 D N 2.216 122.565 120.400 -0.085 0.000 2.384 272 D HA 0.500 5.140 4.640 -0.000 0.000 0.250 272 D C -1.453 174.863 176.300 0.026 0.000 1.029 272 D CA -0.301 53.567 54.000 -0.219 0.000 0.990 272 D CB 1.984 42.307 40.800 -0.794 0.000 1.175 272 D HN 0.483 nan 8.370 nan 0.000 0.532 273 Y N 0.002 120.273 120.300 -0.047 0.000 2.470 273 Y HA 0.470 5.020 4.550 -0.000 0.000 0.341 273 Y C -1.200 174.729 175.900 0.049 0.000 1.021 273 Y CA -0.381 57.722 58.100 0.005 0.000 1.025 273 Y CB 1.942 40.417 38.460 0.024 0.000 1.266 273 Y HN 0.284 nan 8.280 nan 0.000 0.448 274 T N 3.720 117.914 114.554 -0.600 0.000 2.868 274 T HA 0.385 4.735 4.350 -0.000 0.000 0.306 274 T C -0.750 173.705 174.700 -0.408 0.000 1.224 274 T CA -0.449 61.477 62.100 -0.290 0.000 1.012 274 T CB 1.789 70.667 68.868 0.017 0.000 1.221 274 T HN 0.850 nan 8.240 nan 0.000 0.499 275 E N 1.791 121.914 120.200 -0.129 0.000 2.758 275 E HA 0.327 4.677 4.350 -0.000 0.000 0.215 275 E C -0.153 176.459 176.600 0.020 0.000 0.985 275 E CA -0.118 56.251 56.400 -0.051 0.000 1.102 275 E CB 0.580 30.299 29.700 0.031 0.000 1.042 275 E HN 0.485 nan 8.360 nan 0.000 0.480 276 L N 2.628 123.873 121.223 0.037 0.000 2.436 276 L HA 0.248 4.588 4.340 -0.000 0.000 0.265 276 L C -1.816 175.085 176.870 0.051 0.000 1.168 276 L CA -1.727 53.138 54.840 0.041 0.000 0.815 276 L CB 0.196 42.275 42.059 0.034 0.000 1.109 276 L HN -0.086 nan 8.230 nan 0.000 0.462 277 P HA 0.253 nan 4.420 nan 0.000 0.247 277 P C -0.927 176.379 177.300 0.010 0.000 1.756 277 P CA 0.108 63.230 63.100 0.037 0.000 1.117 277 P CB 0.212 31.925 31.700 0.022 0.000 1.869 278 L N 2.727 123.965 121.223 0.025 0.000 2.304 278 L HA 0.699 5.039 4.340 -0.000 0.000 0.268 278 L C 0.680 177.503 176.870 -0.078 0.000 1.010 278 L CA -1.294 53.496 54.840 -0.083 0.000 0.813 278 L CB 2.085 44.050 42.059 -0.157 0.000 1.315 278 L HN 0.086 nan 8.230 nan 0.000 0.445 279 V N -2.728 117.039 119.914 -0.245 0.000 3.074 279 V HA 0.414 4.534 4.120 -0.000 0.000 0.314 279 V C 0.831 176.605 176.094 -0.533 0.000 1.117 279 V CA 0.039 62.181 62.300 -0.263 0.000 1.014 279 V CB 1.569 33.307 31.823 -0.141 0.000 1.057 279 V HN 0.913 nan 8.190 nan 0.000 0.438 280 S N 1.087 116.409 115.700 -0.630 0.000 2.380 280 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 280 S C 1.750 176.175 174.600 -0.290 0.000 1.043 280 S CA 2.035 59.847 58.200 -0.647 0.000 1.038 280 S CB -0.819 62.221 63.200 -0.267 0.000 0.872 280 S HN 1.274 nan 8.310 nan 0.000 0.456 281 V N 2.712 122.485 119.914 -0.235 0.000 2.688 281 V HA -0.148 3.971 4.120 -0.000 0.000 0.256 281 V C 1.636 177.570 176.094 -0.267 0.000 1.084 281 V CA 2.192 64.387 62.300 -0.175 0.000 1.103 281 V CB -0.853 30.890 31.823 -0.133 0.000 0.688 281 V HN 0.483 nan 8.190 nan 0.000 0.480 282 D N -0.405 119.697 120.400 -0.497 0.000 2.350 282 D HA -0.093 4.547 4.640 -0.000 0.000 0.216 282 D C 1.398 177.195 176.300 -0.839 0.000 0.968 282 D CA 1.182 54.770 54.000 -0.687 0.000 0.894 282 D CB -0.076 40.201 40.800 -0.871 0.000 0.909 282 D HN 0.613 nan 8.370 nan 0.000 0.520 283 F N 0.020 119.877 119.950 -0.154 0.000 2.695 283 F HA 0.129 4.656 4.527 -0.000 0.000 0.303 283 F C 0.828 176.654 175.800 0.043 0.000 1.091 283 F CA -0.897 57.076 58.000 -0.044 0.000 1.300 283 F CB -0.255 38.706 39.000 -0.064 0.000 1.071 283 F HN -0.292 nan 8.300 nan 0.000 0.578 284 N N 0.737 119.488 118.700 0.084 0.000 2.411 284 N HA -0.122 4.618 4.740 -0.000 0.000 0.261 284 N C 0.455 176.076 175.510 0.184 0.000 1.248 284 N CA 0.837 53.961 53.050 0.122 0.000 0.885 284 N CB -0.088 38.412 38.487 0.021 0.000 1.062 284 N HN 0.307 nan 8.380 nan 0.000 0.471 285 H N 0.217 119.334 119.070 0.079 0.000 3.022 285 H HA -0.203 4.353 4.556 -0.000 0.000 0.258 285 H C -1.142 174.188 175.328 0.003 0.000 1.212 285 H CA 1.139 57.069 56.048 -0.197 0.000 1.126 285 H CB -1.286 28.281 29.762 -0.324 0.000 1.267 285 H HN 0.655 nan 8.280 nan 0.000 0.345 286 D N 0.428 120.991 120.400 0.271 0.000 2.295 286 D HA 0.113 4.753 4.640 -0.000 0.000 0.248 286 D C -1.473 175.093 176.300 0.443 0.000 1.154 286 D CA -1.382 52.837 54.000 0.365 0.000 0.857 286 D CB 1.340 42.395 40.800 0.424 0.000 1.117 286 D HN 0.213 nan 8.370 nan 0.000 0.468 287 P HA 0.018 nan 4.420 nan 0.000 0.249 287 P C -0.158 177.129 177.300 -0.022 0.000 1.229 287 P CA 0.072 63.237 63.100 0.108 0.000 0.788 287 P CB 0.158 31.832 31.700 -0.044 0.000 1.072 288 H N -0.343 118.796 119.070 0.114 0.000 2.790 288 H HA 0.142 4.698 4.556 -0.000 0.000 0.358 288 H C 1.706 177.087 175.328 0.088 0.000 1.103 288 H CA 0.629 56.728 56.048 0.085 0.000 1.426 288 H CB 0.603 30.425 29.762 0.100 0.000 1.424 288 H HN -0.106 nan 8.280 nan 0.000 0.599 289 S N 1.219 117.034 115.700 0.192 0.000 2.402 289 S HA 0.078 4.548 4.470 -0.000 0.000 0.229 289 S C 0.591 175.272 174.600 0.135 0.000 1.021 289 S CA 0.929 59.220 58.200 0.153 0.000 0.974 289 S CB 0.307 63.590 63.200 0.139 0.000 0.800 289 S HN 0.747 nan 8.310 nan 0.000 0.484 290 A N 0.493 123.398 122.820 0.141 0.000 2.517 290 A HA 0.704 5.024 4.320 -0.000 0.000 0.297 290 A C -1.604 175.993 177.584 0.021 0.000 1.050 290 A CA -0.691 51.379 52.037 0.056 0.000 0.694 290 A CB 0.946 19.952 19.000 0.011 0.000 1.277 290 A HN 0.135 nan 8.150 nan 0.000 0.400 291 I N 2.052 122.582 120.570 -0.067 0.000 2.411 291 I HA 0.346 4.516 4.170 -0.000 0.000 0.284 291 I C -0.162 175.861 176.117 -0.157 0.000 1.012 291 I CA -0.464 60.744 61.300 -0.153 0.000 1.119 291 I CB 1.763 39.568 38.000 -0.326 0.000 1.261 291 I HN 0.328 nan 8.210 nan 0.000 0.448 292 V N 4.952 124.806 119.914 -0.099 0.000 2.508 292 V HA 0.071 4.191 4.120 -0.000 0.000 0.281 292 V C 0.331 176.294 176.094 -0.218 0.000 1.041 292 V CA -0.145 62.087 62.300 -0.113 0.000 1.016 292 V CB 1.016 32.882 31.823 0.073 0.000 0.984 292 V HN 0.639 nan 8.190 nan 0.000 0.478 293 D N 4.366 124.629 120.400 -0.227 0.000 2.468 293 D HA 0.203 4.843 4.640 -0.000 0.000 0.218 293 D C 1.188 177.375 176.300 -0.188 0.000 1.155 293 D CA 0.140 54.044 54.000 -0.159 0.000 0.924 293 D CB 1.394 42.142 40.800 -0.087 0.000 1.029 293 D HN 0.649 nan 8.370 nan 0.000 0.515 294 G N 2.160 110.751 108.800 -0.347 0.000 2.559 294 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.216 294 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.216 294 G C 1.457 176.335 174.900 -0.037 0.000 1.126 294 G CA 1.133 46.130 45.100 -0.170 0.000 0.778 294 G HN 0.549 nan 8.290 nan 0.000 0.543 295 T N -2.250 112.280 114.554 -0.040 0.000 3.072 295 T HA 0.012 4.362 4.350 -0.000 0.000 0.266 295 T C 1.842 176.540 174.700 -0.003 0.000 1.127 295 T CA 0.850 62.954 62.100 0.006 0.000 1.107 295 T CB 0.060 68.945 68.868 0.030 0.000 0.910 295 T HN 0.209 nan 8.240 nan 0.000 0.513 296 Q N 1.044 120.825 119.800 -0.032 0.000 2.282 296 Q HA 0.217 4.557 4.340 -0.000 0.000 0.206 296 Q C 0.326 176.294 176.000 -0.053 0.000 0.878 296 Q CA 0.163 55.936 55.803 -0.050 0.000 0.944 296 Q CB 0.308 28.987 28.738 -0.098 0.000 1.100 296 Q HN 0.480 nan 8.270 nan 0.000 0.509 297 T N 2.627 117.162 114.554 -0.032 0.000 2.916 297 T HA 0.230 4.580 4.350 -0.000 0.000 0.303 297 T C 0.276 174.958 174.700 -0.029 0.000 1.025 297 T CA 0.181 62.266 62.100 -0.025 0.000 1.142 297 T CB 0.647 69.525 68.868 0.016 0.000 0.947 297 T HN -0.062 nan 8.240 nan 0.000 0.544 298 R N 1.591 122.065 120.500 -0.044 0.000 2.698 298 R HA 0.594 4.934 4.340 -0.000 0.000 0.275 298 R C -1.537 174.725 176.300 -0.063 0.000 1.001 298 R CA -0.743 55.329 56.100 -0.047 0.000 0.896 298 R CB 1.944 32.216 30.300 -0.046 0.000 1.218 298 R HN 0.419 nan 8.270 nan 0.000 0.462 299 V N 1.371 121.244 119.914 -0.068 0.000 2.487 299 V HA 0.432 4.552 4.120 -0.000 0.000 0.298 299 V C -0.069 175.986 176.094 -0.065 0.000 1.028 299 V CA -0.726 61.523 62.300 -0.085 0.000 0.860 299 V CB 2.010 33.760 31.823 -0.122 0.000 0.991 299 V HN 0.695 nan 8.190 nan 0.000 0.427 300 S N 2.702 118.369 115.700 -0.054 0.000 2.462 300 S HA 0.624 5.094 4.470 -0.000 0.000 0.294 300 S C 1.002 175.592 174.600 -0.016 0.000 1.144 300 S CA 0.226 58.405 58.200 -0.035 0.000 1.088 300 S CB 1.384 64.566 63.200 -0.030 0.000 1.009 300 S HN 1.631 nan 8.310 nan 0.000 0.484 301 G N 1.702 110.499 108.800 -0.005 0.000 2.225 301 G HA2 -0.032 3.927 3.960 -0.000 0.000 0.267 301 G HA3 -0.032 3.927 3.960 -0.000 0.000 0.267 301 G C 0.816 175.763 174.900 0.078 0.000 1.024 301 G CA 0.426 45.547 45.100 0.034 0.000 0.784 301 G HN 1.993 nan 8.290 nan 0.000 0.507 302 A N -2.632 120.170 122.820 -0.031 0.000 3.930 302 A HA -0.305 4.015 4.320 -0.000 0.000 0.267 302 A C 1.256 178.610 177.584 -0.383 0.000 0.971 302 A CA 2.438 54.369 52.037 -0.177 0.000 1.197 302 A CB -1.784 17.131 19.000 -0.142 0.000 1.073 302 A HN 1.473 nan 8.150 nan 0.000 0.871 303 H N -3.339 115.679 119.070 -0.087 0.000 3.535 303 H HA 0.293 4.849 4.556 -0.000 0.000 0.260 303 H C -0.047 175.226 175.328 -0.092 0.000 1.173 303 H CA 0.428 56.423 56.048 -0.088 0.000 1.168 303 H CB 0.616 30.341 29.762 -0.062 0.000 1.568 303 H HN 0.503 nan 8.280 nan 0.000 0.602 304 L N 2.763 123.988 121.223 0.003 0.000 2.297 304 L HA 0.392 4.732 4.340 -0.000 0.000 0.277 304 L C -0.601 176.226 176.870 -0.070 0.000 1.040 304 L CA -0.400 54.416 54.840 -0.039 0.000 0.867 304 L CB -0.085 41.952 42.059 -0.037 0.000 1.244 304 L HN 0.009 nan 8.230 nan 0.000 0.433 305 I N 4.297 124.816 120.570 -0.084 0.000 2.395 305 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 305 I C 0.188 176.259 176.117 -0.078 0.000 1.023 305 I CA -0.326 60.920 61.300 -0.089 0.000 1.350 305 I CB 0.930 38.877 38.000 -0.088 0.000 1.409 305 I HN 0.547 nan 8.210 nan 0.000 0.507 306 K N 4.459 124.815 120.400 -0.073 0.000 2.244 306 K HA 0.532 4.852 4.320 -0.000 0.000 0.260 306 K C -0.849 175.707 176.600 -0.074 0.000 0.951 306 K CA -0.363 55.879 56.287 -0.076 0.000 0.826 306 K CB 1.709 34.164 32.500 -0.075 0.000 1.108 306 K HN 0.645 nan 8.250 nan 0.000 0.433 307 T N 3.782 118.285 114.554 -0.084 0.000 2.912 307 T HA 0.435 4.785 4.350 -0.000 0.000 0.299 307 T C -1.832 172.777 174.700 -0.152 0.000 1.052 307 T CA -0.799 61.244 62.100 -0.095 0.000 0.996 307 T CB 0.995 69.825 68.868 -0.064 0.000 1.070 307 T HN 0.468 nan 8.240 nan 0.000 0.465 308 L N 6.171 127.266 121.223 -0.213 0.000 2.287 308 L HA 0.845 5.185 4.340 -0.000 0.000 0.287 308 L C -0.723 175.870 176.870 -0.461 0.000 1.022 308 L CA -0.546 54.083 54.840 -0.352 0.000 0.814 308 L CB 1.321 43.129 42.059 -0.419 0.000 1.217 308 L HN 0.540 nan 8.230 nan 0.000 0.420 309 V N 4.076 123.712 119.914 -0.463 0.000 2.656 309 V HA 0.636 4.756 4.120 -0.000 0.000 0.307 309 V C -1.338 174.502 176.094 -0.423 0.000 1.051 309 V CA -0.509 61.546 62.300 -0.408 0.000 0.893 309 V CB 1.546 33.248 31.823 -0.201 0.000 0.999 309 V HN 0.808 nan 8.190 nan 0.000 0.426 310 W N 4.496 125.635 121.300 -0.268 0.000 2.381 310 W HA 0.741 5.401 4.660 -0.000 0.000 0.329 310 W C 0.014 176.420 176.519 -0.188 0.000 1.157 310 W CA -0.354 56.816 57.345 -0.291 0.000 1.240 310 W CB 1.598 30.639 29.460 -0.698 0.000 1.199 310 W HN 1.063 nan 8.180 nan 0.000 0.579 311 C N 0.950 120.379 119.300 0.216 0.000 2.891 311 C HA 0.318 4.778 4.460 -0.000 0.000 0.342 311 C C -0.554 174.576 174.990 0.233 0.000 1.126 311 C CA -1.097 58.033 59.018 0.187 0.000 1.322 311 C CB 1.092 28.908 27.740 0.128 0.000 1.763 311 C HN 0.714 nan 8.230 nan 0.000 0.491 312 D N 2.380 122.940 120.400 0.267 0.000 2.349 312 D HA 0.071 4.711 4.640 -0.000 0.000 0.266 312 D C 1.061 177.489 176.300 0.213 0.000 1.293 312 D CA 0.407 54.576 54.000 0.280 0.000 0.926 312 D CB 0.446 41.462 40.800 0.360 0.000 1.090 312 D HN 0.828 nan 8.370 nan 0.000 0.502 313 N N 2.274 121.042 118.700 0.114 0.000 2.571 313 N HA -0.083 4.657 4.740 -0.000 0.000 0.189 313 N C 0.747 176.269 175.510 0.020 0.000 1.154 313 N CA 0.556 53.610 53.050 0.007 0.000 0.907 313 N CB 0.284 38.683 38.487 -0.147 0.000 0.977 313 N HN 0.485 nan 8.380 nan 0.000 0.449 314 E N -0.861 119.435 120.200 0.160 0.000 2.306 314 E HA 0.021 4.371 4.350 -0.000 0.000 0.201 314 E C 0.920 177.675 176.600 0.259 0.000 0.874 314 E CA -0.240 56.300 56.400 0.234 0.000 0.972 314 E CB -0.256 29.658 29.700 0.357 0.000 0.957 314 E HN 0.391 nan 8.360 nan 0.000 0.492 315 W N 1.875 123.204 121.300 0.049 0.000 2.409 315 W HA -0.034 4.626 4.660 -0.000 0.000 0.299 315 W C 1.912 178.396 176.519 -0.059 0.000 1.203 315 W CA 1.606 58.892 57.345 -0.099 0.000 1.298 315 W CB 0.041 29.401 29.460 -0.166 0.000 1.127 315 W HN 0.112 nan 8.180 nan 0.000 0.528 316 G N 0.397 109.260 108.800 0.105 0.000 2.459 316 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.217 316 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.217 316 G C 1.288 176.183 174.900 -0.008 0.000 1.183 316 G CA 1.004 46.123 45.100 0.033 0.000 0.776 316 G HN 0.272 nan 8.290 nan 0.000 0.552 317 F N 2.409 122.307 119.950 -0.086 0.000 2.146 317 F HA 0.150 4.676 4.527 -0.000 0.000 0.298 317 F C 2.796 178.497 175.800 -0.166 0.000 1.096 317 F CA 1.026 58.972 58.000 -0.089 0.000 1.275 317 F CB -0.342 38.637 39.000 -0.035 0.000 1.008 317 F HN 0.229 nan 8.300 nan 0.000 0.480 318 A N 0.415 123.098 122.820 -0.228 0.000 1.908 318 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 318 A C 2.159 179.417 177.584 -0.543 0.000 1.181 318 A CA 1.971 53.759 52.037 -0.414 0.000 0.627 318 A CB -0.996 17.734 19.000 -0.451 0.000 0.818 318 A HN 0.542 nan 8.150 nan 0.000 0.445 319 N N -0.837 117.500 118.700 -0.604 0.000 2.244 319 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 319 N C 1.742 176.987 175.510 -0.441 0.000 1.016 319 N CA 0.752 53.473 53.050 -0.548 0.000 0.866 319 N CB -0.191 37.968 38.487 -0.548 0.000 0.980 319 N HN 0.269 nan 8.380 nan 0.000 0.430 320 R N 0.795 121.059 120.500 -0.393 0.000 2.115 320 R HA 0.093 4.433 4.340 -0.000 0.000 0.230 320 R C 2.092 178.141 176.300 -0.418 0.000 1.111 320 R CA 0.493 56.377 56.100 -0.360 0.000 0.976 320 R CB -0.500 29.678 30.300 -0.203 0.000 0.870 320 R HN 0.294 nan 8.270 nan 0.000 0.445 321 M N 0.380 119.670 119.600 -0.515 0.000 2.108 321 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 321 M C 2.282 178.370 176.300 -0.354 0.000 1.066 321 M CA 1.452 56.478 55.300 -0.457 0.000 1.107 321 M CB -0.728 31.585 32.600 -0.479 0.000 1.356 321 M HN 0.077 nan 8.290 nan 0.000 0.406 322 L N -0.615 120.387 121.223 -0.370 0.000 2.156 322 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 322 L C 2.052 178.717 176.870 -0.342 0.000 1.095 322 L CA 0.686 55.330 54.840 -0.326 0.000 0.770 322 L CB -0.651 41.211 42.059 -0.329 0.000 0.914 322 L HN 0.235 nan 8.230 nan 0.000 0.439 323 D N -0.404 119.720 120.400 -0.459 0.000 2.117 323 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 323 D C 2.161 178.169 176.300 -0.487 0.000 0.982 323 D CA 1.638 55.234 54.000 -0.673 0.000 0.828 323 D CB -0.117 39.914 40.800 -1.281 0.000 0.967 323 D HN 0.223 nan 8.370 nan 0.000 0.464 324 T N 0.416 114.790 114.554 -0.300 0.000 2.737 324 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 324 T C 2.029 176.693 174.700 -0.059 0.000 1.038 324 T CA 1.576 63.654 62.100 -0.036 0.000 1.144 324 T CB -0.486 68.367 68.868 -0.026 0.000 0.866 324 T HN 0.123 nan 8.240 nan 0.000 0.434 325 T N 2.404 116.875 114.554 -0.139 0.000 2.624 325 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 325 T C 1.915 176.556 174.700 -0.100 0.000 1.041 325 T CA 1.145 63.164 62.100 -0.136 0.000 1.159 325 T CB -0.573 68.184 68.868 -0.185 0.000 0.863 325 T HN 0.221 nan 8.240 nan 0.000 0.434 326 L N 0.247 121.401 121.223 -0.115 0.000 2.083 326 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 326 L C 2.867 179.727 176.870 -0.017 0.000 1.083 326 L CA 1.132 55.922 54.840 -0.082 0.000 0.752 326 L CB -0.494 41.499 42.059 -0.110 0.000 0.899 326 L HN 0.280 nan 8.230 nan 0.000 0.433 327 A N -0.641 122.199 122.820 0.034 0.000 1.968 327 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 327 A C 2.224 179.839 177.584 0.052 0.000 1.169 327 A CA 1.295 53.386 52.037 0.091 0.000 0.638 327 A CB -0.320 18.801 19.000 0.201 0.000 0.812 327 A HN 0.333 nan 8.150 nan 0.000 0.446 328 M N -0.491 119.127 119.600 0.029 0.000 2.099 328 M HA -0.110 4.370 4.480 -0.000 0.000 0.262 328 M C 2.542 178.856 176.300 0.023 0.000 1.067 328 M CA 1.508 56.817 55.300 0.016 0.000 1.124 328 M CB -0.388 32.204 32.600 -0.014 0.000 1.353 328 M HN 0.438 nan 8.290 nan 0.000 0.410 329 A N -0.228 122.602 122.820 0.017 0.000 1.933 329 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 329 A C 2.185 179.851 177.584 0.137 0.000 1.175 329 A CA 2.204 54.282 52.037 0.069 0.000 0.628 329 A CB -1.138 17.875 19.000 0.021 0.000 0.814 329 A HN 0.482 nan 8.150 nan 0.000 0.444 330 T N -0.998 113.599 114.554 0.072 0.000 2.777 330 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 330 T C 1.824 176.588 174.700 0.107 0.000 1.040 330 T CA 1.410 63.557 62.100 0.079 0.000 1.141 330 T CB -0.395 68.492 68.868 0.032 0.000 0.868 330 T HN 0.195 nan 8.240 nan 0.000 0.444 331 V N 1.424 121.378 119.914 0.066 0.000 2.667 331 V HA 0.024 4.144 4.120 -0.000 0.000 0.252 331 V C 2.580 178.687 176.094 0.023 0.000 1.065 331 V CA 1.487 63.808 62.300 0.034 0.000 1.083 331 V CB -0.889 30.937 31.823 0.005 0.000 0.692 331 V HN 0.497 nan 8.190 nan 0.000 0.468 332 A N -0.860 121.983 122.820 0.038 0.000 1.972 332 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 332 A C 1.838 179.348 177.584 -0.124 0.000 1.169 332 A CA 1.989 54.002 52.037 -0.041 0.000 0.635 332 A CB -0.671 18.310 19.000 -0.030 0.000 0.810 332 A HN 0.596 nan 8.150 nan 0.000 0.446 333 F N -0.709 119.217 119.950 -0.039 0.000 2.727 333 F HA 0.236 4.763 4.527 -0.000 0.000 0.302 333 F C 1.396 177.177 175.800 -0.033 0.000 1.097 333 F CA -0.156 57.823 58.000 -0.035 0.000 1.330 333 F CB 0.058 39.037 39.000 -0.034 0.000 1.084 333 F HN 0.080 nan 8.300 nan 0.000 0.578 334 R N 0.000 120.561 120.500 0.102 0.000 2.786 334 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 334 R CA 0.000 56.133 56.100 0.055 0.000 0.921 334 R CB 0.000 30.311 30.300 0.019 0.000 0.687 334 R HN 0.000 nan 8.270 nan 0.000 0.535