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 1lrt_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKYYNEPCHT FNEYLLIPGL STVDcIPSNV NLSTPLVKFQ KGQQSEINLK DATA SEQUENCE IPLVSAIMQS VSGEKMAIAL AREGGISFIF GSQSIESQAA MVHAVKNFKX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXR YLVGAGINTR DFRERVPALV DATA SEQUENCE EAGADVLCID SSDGFSEWQK ITIGWIRDKY GDKVKVGAGN IVDGEGFRYL DATA SEQUENCE ADAGADFIKI GIGGGSICXX XEQKGIGRGQ ATAVIDVVAE RNKYFEETGI DATA SEQUENCE YIPVCSDGGI VYDYHMTLAL AMGADFIMLG RYFARFEESP TRKVTINGSV DATA SEQUENCE MKEYWGEGSS RARNWXXXXX XXXXXXXXEE GVDSYVPYAG KLKDNVEASL DATA SEQUENCE NKVKSTMcNC GALTIPQLQS KAKITLVSSV SIVE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.481 177.584 -0.172 0.000 1.274 2 A CA 0.000 51.960 52.037 -0.128 0.000 0.836 2 A CB 0.000 18.848 19.000 -0.253 0.000 0.831 3 K N 0.782 120.998 120.400 -0.307 0.000 2.206 3 K HA 0.680 5.000 4.320 0.000 0.000 0.264 3 K C -1.749 174.567 176.600 -0.474 0.000 0.967 3 K CA -0.294 55.830 56.287 -0.271 0.000 0.844 3 K CB 0.760 33.125 32.500 -0.224 0.000 1.099 3 K HN 0.592 nan 8.250 nan 0.000 0.441 4 Y N 1.889 122.078 120.300 -0.184 0.000 2.549 4 Y HA 0.357 4.907 4.550 0.000 0.000 0.339 4 Y C -0.728 174.992 175.900 -0.299 0.000 1.053 4 Y CA -0.705 57.322 58.100 -0.122 0.000 1.105 4 Y CB 1.195 39.639 38.460 -0.026 0.000 1.258 4 Y HN 0.411 nan 8.280 nan 0.000 0.478 5 Y N 0.306 120.702 120.300 0.160 0.000 2.387 5 Y HA 0.271 4.821 4.550 0.000 0.000 0.336 5 Y C 0.997 176.947 175.900 0.084 0.000 1.067 5 Y CA -1.005 57.150 58.100 0.092 0.000 1.114 5 Y CB 0.911 39.402 38.460 0.052 0.000 1.208 5 Y HN 0.597 nan 8.280 nan 0.000 0.458 6 N N 1.416 120.223 118.700 0.178 0.000 2.609 6 N HA -0.109 4.631 4.740 0.000 0.000 0.190 6 N C -0.240 175.342 175.510 0.119 0.000 1.157 6 N CA 0.824 53.945 53.050 0.118 0.000 0.918 6 N CB 0.276 38.815 38.487 0.086 0.000 0.978 6 N HN 0.756 nan 8.380 nan 0.000 0.448 7 E N 0.019 120.308 120.200 0.149 0.000 2.375 7 E HA 0.269 4.619 4.350 0.000 0.000 0.280 7 E C -2.670 173.964 176.600 0.056 0.000 0.972 7 E CA -1.509 54.956 56.400 0.108 0.000 0.782 7 E CB 2.065 31.843 29.700 0.130 0.000 1.229 7 E HN -0.106 nan 8.360 nan 0.000 0.439 8 P HA 0.146 nan 4.420 nan 0.000 0.275 8 P C 0.007 177.099 177.300 -0.346 0.000 1.228 8 P CA -0.455 62.549 63.100 -0.159 0.000 0.786 8 P CB 0.327 31.918 31.700 -0.183 0.000 0.927 9 C N 2.186 121.304 119.300 -0.304 0.000 2.604 9 C HA 0.539 4.999 4.460 0.000 0.000 0.396 9 C C 0.284 175.014 174.990 -0.435 0.000 1.282 9 C CA -0.516 58.337 59.018 -0.275 0.000 2.292 9 C CB -0.987 26.638 27.740 -0.192 0.000 2.633 9 C HN 0.615 nan 8.230 nan 0.000 0.620 10 H N -0.645 118.424 119.070 -0.000 0.000 2.834 10 H HA 0.716 5.272 4.556 0.000 0.000 0.369 10 H C 0.501 175.823 175.328 -0.009 0.000 1.174 10 H CA 0.032 56.097 56.048 0.027 0.000 1.165 10 H CB 1.588 31.412 29.762 0.103 0.000 1.820 10 H HN 0.945 nan 8.280 nan 0.000 0.558 11 T N -1.958 112.665 114.554 0.114 0.000 2.923 11 T HA 0.264 4.614 4.350 0.000 0.000 0.281 11 T C 0.945 175.677 174.700 0.055 0.000 0.995 11 T CA -0.738 61.318 62.100 -0.073 0.000 0.985 11 T CB 0.591 69.420 68.868 -0.064 0.000 1.114 11 T HN 0.493 nan 8.240 nan 0.000 0.548 12 F N 0.519 120.435 119.950 -0.058 0.000 2.202 12 F HA -0.058 4.470 4.527 0.000 0.000 0.301 12 F C 2.505 178.341 175.800 0.061 0.000 1.082 12 F CA 1.102 59.005 58.000 -0.161 0.000 1.313 12 F CB -0.479 38.033 39.000 -0.813 0.000 1.024 12 F HN 0.620 nan 8.300 nan 0.000 0.495 13 N N 0.019 118.878 118.700 0.264 0.000 2.585 13 N HA -0.136 4.604 4.740 0.000 0.000 0.188 13 N C 0.812 176.507 175.510 0.309 0.000 1.102 13 N CA 0.404 53.712 53.050 0.430 0.000 0.920 13 N CB -0.110 38.588 38.487 0.352 0.000 0.963 13 N HN 0.446 nan 8.380 nan 0.000 0.447 14 E N -0.681 119.654 120.200 0.225 0.000 2.476 14 E HA 0.050 4.401 4.350 0.000 0.000 0.196 14 E C -0.750 175.704 176.600 -0.243 0.000 1.029 14 E CA 0.086 56.466 56.400 -0.034 0.000 0.896 14 E CB 0.438 30.042 29.700 -0.160 0.000 1.012 14 E HN 0.329 nan 8.360 nan 0.000 0.475 15 Y N -0.035 120.368 120.300 0.172 0.000 2.570 15 Y HA 0.554 5.104 4.550 0.000 0.000 0.345 15 Y C -0.150 175.850 175.900 0.167 0.000 1.014 15 Y CA -0.894 57.290 58.100 0.140 0.000 1.063 15 Y CB 1.616 40.164 38.460 0.147 0.000 1.272 15 Y HN -0.190 nan 8.280 nan 0.000 0.477 16 L N 2.185 123.561 121.223 0.254 0.000 2.424 16 L HA 0.540 4.880 4.340 0.000 0.000 0.258 16 L C -1.388 175.552 176.870 0.117 0.000 0.995 16 L CA -0.942 53.974 54.840 0.126 0.000 0.821 16 L CB 2.616 44.690 42.059 0.023 0.000 1.383 16 L HN 0.438 nan 8.230 nan 0.000 0.410 17 L N 2.657 123.920 121.223 0.067 0.000 2.289 17 L HA 0.505 4.845 4.340 0.000 0.000 0.285 17 L C -0.486 176.398 176.870 0.022 0.000 1.049 17 L CA -0.336 54.535 54.840 0.052 0.000 0.804 17 L CB 1.651 43.736 42.059 0.044 0.000 1.195 17 L HN 0.381 nan 8.230 nan 0.000 0.428 18 I N 4.619 125.204 120.570 0.024 0.000 2.331 18 I HA 0.282 4.453 4.170 0.000 0.000 0.292 18 I C -1.967 174.155 176.117 0.008 0.000 0.998 18 I CA -1.900 59.407 61.300 0.012 0.000 1.267 18 I CB 1.493 39.502 38.000 0.015 0.000 1.386 18 I HN 0.321 nan 8.210 nan 0.000 0.476 19 P HA 0.085 nan 4.420 nan 0.000 0.268 19 P C 0.002 177.303 177.300 0.002 0.000 1.208 19 P CA -0.049 63.051 63.100 -0.000 0.000 0.777 19 P CB 0.638 32.335 31.700 -0.005 0.000 0.875 20 G N 1.045 109.847 108.800 0.003 0.000 3.016 20 G HA2 0.499 4.459 3.960 0.000 0.000 0.270 20 G HA3 0.499 4.459 3.960 0.000 0.000 0.270 20 G C -1.206 173.695 174.900 0.002 0.000 1.352 20 G CA -0.690 44.412 45.100 0.004 0.000 1.060 20 G HN 0.524 nan 8.290 nan 0.000 0.538 21 L N 0.988 122.213 121.223 0.002 0.000 2.477 21 L HA 0.446 4.786 4.340 0.000 0.000 0.272 21 L C 0.233 177.103 176.870 0.000 0.000 1.157 21 L CA -0.045 54.796 54.840 0.001 0.000 0.889 21 L CB 0.405 42.465 42.059 0.002 0.000 1.158 21 L HN 0.201 nan 8.230 nan 0.000 0.473 22 S N 3.187 118.886 115.700 -0.001 0.000 2.457 22 S HA 0.523 4.993 4.470 0.000 0.000 0.289 22 S C 0.068 174.667 174.600 -0.002 0.000 1.163 22 S CA -0.454 57.745 58.200 -0.002 0.000 1.078 22 S CB 0.853 64.051 63.200 -0.003 0.000 0.987 22 S HN 0.840 nan 8.310 nan 0.000 0.482 23 T N -0.778 113.775 114.554 -0.002 0.000 2.918 23 T HA 0.316 4.666 4.350 0.000 0.000 0.283 23 T C 1.734 176.432 174.700 -0.002 0.000 1.001 23 T CA -0.637 61.462 62.100 -0.002 0.000 1.041 23 T CB 0.823 69.690 68.868 -0.001 0.000 1.028 23 T HN 0.416 nan 8.240 nan 0.000 0.511 24 V N -0.528 119.384 119.914 -0.002 0.000 2.469 24 V HA -0.138 3.982 4.120 0.000 0.000 0.251 24 V C 1.790 177.882 176.094 -0.003 0.000 1.064 24 V CA 1.925 64.223 62.300 -0.003 0.000 1.066 24 V CB -1.224 30.598 31.823 -0.003 0.000 0.667 24 V HN 0.962 nan 8.190 nan 0.000 0.461 25 D N -0.951 119.447 120.400 -0.003 0.000 2.339 25 D HA 0.024 4.664 4.640 0.000 0.000 0.217 25 D C 0.914 177.212 176.300 -0.004 0.000 1.050 25 D CA 0.096 54.094 54.000 -0.003 0.000 0.856 25 D CB -0.917 39.880 40.800 -0.003 0.000 0.922 25 D HN 0.493 nan 8.370 nan 0.000 0.518 26 c N 2.678 121.276 118.600 -0.003 0.000 2.218 26 c HA 0.494 5.064 4.570 0.000 0.000 0.353 26 c C 0.277 174.365 174.090 -0.004 0.000 1.070 26 c CA -0.876 55.451 56.329 -0.004 0.000 1.497 26 c CB -2.411 40.097 42.510 -0.003 0.000 1.951 26 c HN 0.327 nan 8.230 nan 0.000 0.493 27 I N 3.450 124.018 120.570 -0.004 0.000 2.689 27 I HA 0.484 4.654 4.170 0.000 0.000 0.299 27 I C -2.103 174.011 176.117 -0.004 0.000 1.059 27 I CA -2.620 58.678 61.300 -0.004 0.000 1.055 27 I CB 1.498 39.496 38.000 -0.004 0.000 1.243 27 I HN 0.071 nan 8.210 nan 0.000 0.425 28 P HA -0.263 nan 4.420 nan 0.000 0.220 28 P C 1.688 178.986 177.300 -0.004 0.000 1.155 28 P CA 2.420 65.518 63.100 -0.004 0.000 0.880 28 P CB 0.043 31.741 31.700 -0.003 0.000 0.790 29 S N -2.073 113.624 115.700 -0.004 0.000 2.469 29 S HA -0.120 4.350 4.470 0.000 0.000 0.238 29 S C 1.610 176.208 174.600 -0.004 0.000 0.998 29 S CA 1.159 59.357 58.200 -0.004 0.000 0.957 29 S CB -0.959 62.239 63.200 -0.004 0.000 0.764 29 S HN 0.137 nan 8.310 nan 0.000 0.514 30 N N 0.762 119.459 118.700 -0.005 0.000 2.254 30 N HA 0.209 4.949 4.740 0.000 0.000 0.190 30 N C -0.311 175.195 175.510 -0.006 0.000 1.107 30 N CA 0.080 53.127 53.050 -0.006 0.000 0.869 30 N CB 0.354 38.838 38.487 -0.005 0.000 0.983 30 N HN 0.254 nan 8.380 nan 0.000 0.487 31 V N 2.715 122.626 119.914 -0.005 0.000 2.529 31 V HA -0.011 4.109 4.120 0.000 0.000 0.292 31 V C 0.490 176.581 176.094 -0.006 0.000 1.028 31 V CA -0.281 62.016 62.300 -0.005 0.000 1.074 31 V CB 0.375 32.195 31.823 -0.004 0.000 0.958 31 V HN 0.172 nan 8.190 nan 0.000 0.481 32 N N 4.841 123.536 118.700 -0.008 0.000 2.422 32 N HA 0.245 4.985 4.740 0.000 0.000 0.266 32 N C -0.071 175.435 175.510 -0.007 0.000 1.007 32 N CA -0.483 52.561 53.050 -0.009 0.000 0.941 32 N CB 1.497 39.975 38.487 -0.014 0.000 1.115 32 N HN 0.432 nan 8.380 nan 0.000 0.492 33 L N 2.050 123.271 121.223 -0.004 0.000 2.700 33 L HA 0.232 4.572 4.340 0.000 0.000 0.234 33 L C 0.683 177.555 176.870 0.003 0.000 1.156 33 L CA 0.131 54.972 54.840 0.002 0.000 0.946 33 L CB -1.009 41.053 42.059 0.005 0.000 1.216 33 L HN 0.603 nan 8.230 nan 0.000 0.493 34 S N -1.501 114.195 115.700 -0.007 0.000 2.572 34 S HA 0.405 4.875 4.470 0.000 0.000 0.279 34 S C 0.342 174.938 174.600 -0.007 0.000 1.341 34 S CA -0.145 58.047 58.200 -0.014 0.000 1.043 34 S CB 1.299 64.482 63.200 -0.029 0.000 0.887 34 S HN 0.234 nan 8.310 nan 0.000 0.516 35 T N 2.391 116.944 114.554 -0.002 0.000 2.889 35 T HA 0.605 4.955 4.350 0.000 0.000 0.315 35 T C -3.169 171.549 174.700 0.029 0.000 1.291 35 T CA -1.598 60.523 62.100 0.035 0.000 1.028 35 T CB 1.873 70.798 68.868 0.095 0.000 1.235 35 T HN 0.647 nan 8.240 nan 0.000 0.491 36 P HA 0.270 nan 4.420 nan 0.000 0.280 36 P C 0.104 177.500 177.300 0.161 0.000 1.244 36 P CA -0.401 62.782 63.100 0.139 0.000 0.784 36 P CB 1.404 33.294 31.700 0.317 0.000 0.913 37 L N 4.370 125.618 121.223 0.043 0.000 2.388 37 L HA 0.135 4.475 4.340 0.000 0.000 0.209 37 L C 0.509 177.481 176.870 0.170 0.000 1.061 37 L CA 0.960 55.718 54.840 -0.136 0.000 0.834 37 L CB 0.307 42.206 42.059 -0.267 0.000 1.029 37 L HN 0.300 nan 8.230 nan 0.000 0.473 38 V N -2.049 118.031 119.914 0.277 0.000 2.823 38 V HA 0.421 4.541 4.120 0.000 0.000 0.312 38 V C -0.379 175.963 176.094 0.414 0.000 1.072 38 V CA -1.187 61.330 62.300 0.361 0.000 0.937 38 V CB 1.311 33.303 31.823 0.282 0.000 1.013 38 V HN 0.364 nan 8.190 nan 0.000 0.430 39 K N 2.881 123.470 120.400 0.315 0.000 2.518 39 K HA 0.337 4.657 4.320 0.000 0.000 0.276 39 K C -0.723 176.054 176.600 0.294 0.000 0.974 39 K CA 0.327 56.737 56.287 0.204 0.000 0.986 39 K CB 0.158 32.721 32.500 0.106 0.000 0.901 39 K HN 0.980 nan 8.250 nan 0.000 0.497 40 F N -1.908 118.175 119.950 0.223 0.000 2.715 40 F HA 0.351 4.879 4.527 0.000 0.000 0.318 40 F C -0.889 175.047 175.800 0.227 0.000 1.141 40 F CA -1.465 56.642 58.000 0.180 0.000 0.950 40 F CB 1.202 40.284 39.000 0.136 0.000 1.374 40 F HN 0.584 nan 8.300 nan 0.000 0.477 41 Q N 1.531 121.569 119.800 0.397 0.000 2.193 41 Q HA 0.292 4.632 4.340 0.000 0.000 0.246 41 Q C -0.551 175.708 176.000 0.433 0.000 0.959 41 Q CA -1.069 54.922 55.803 0.312 0.000 0.904 41 Q CB 1.662 30.529 28.738 0.215 0.000 1.238 41 Q HN 0.728 nan 8.270 nan 0.000 0.469 42 K N 0.530 121.176 120.400 0.410 0.000 2.530 42 K HA -0.076 4.245 4.320 0.000 0.000 0.280 42 K C 0.545 177.329 176.600 0.306 0.000 1.004 42 K CA 1.414 57.972 56.287 0.452 0.000 1.071 42 K CB -0.352 32.283 32.500 0.227 0.000 0.876 42 K HN 0.846 nan 8.250 nan 0.000 0.487 43 G N 2.355 111.333 108.800 0.297 0.000 2.267 43 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 43 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 43 G C 0.157 175.138 174.900 0.136 0.000 0.998 43 G CA 0.567 45.773 45.100 0.176 0.000 0.620 43 G HN 0.663 nan 8.290 nan 0.000 0.529 44 Q N -0.519 119.404 119.800 0.205 0.000 2.239 44 Q HA 0.665 5.005 4.340 0.000 0.000 0.193 44 Q C 0.100 176.010 176.000 -0.150 0.000 1.004 44 Q CA -0.544 55.318 55.803 0.098 0.000 1.040 44 Q CB 0.764 29.606 28.738 0.174 0.000 1.149 44 Q HN 0.392 nan 8.270 nan 0.000 0.535 45 Q N 0.146 119.785 119.800 -0.270 0.000 2.377 45 Q HA 0.347 4.687 4.340 0.000 0.000 0.271 45 Q C -1.176 174.503 176.000 -0.535 0.000 1.077 45 Q CA -0.398 55.076 55.803 -0.548 0.000 0.820 45 Q CB 2.220 30.793 28.738 -0.275 0.000 1.347 45 Q HN 0.570 nan 8.270 nan 0.000 0.444 46 S N 1.622 116.882 115.700 -0.733 0.000 2.572 46 S HA 0.012 4.482 4.470 0.000 0.000 0.279 46 S C 0.585 175.150 174.600 -0.059 0.000 1.341 46 S CA 0.140 58.236 58.200 -0.173 0.000 1.043 46 S CB 0.637 63.846 63.200 0.014 0.000 0.887 46 S HN 0.744 nan 8.310 nan 0.000 0.516 47 E N 2.195 122.423 120.200 0.046 0.000 2.347 47 E HA 0.084 4.434 4.350 0.000 0.000 0.196 47 E C -0.243 176.362 176.600 0.007 0.000 1.008 47 E CA 0.727 57.142 56.400 0.026 0.000 0.852 47 E CB 0.051 29.785 29.700 0.057 0.000 0.783 47 E HN 0.563 nan 8.360 nan 0.000 0.505 48 I N 1.804 122.382 120.570 0.013 0.000 2.468 48 I HA 0.217 4.387 4.170 0.000 0.000 0.284 48 I C -0.834 175.259 176.117 -0.041 0.000 1.038 48 I CA -0.606 60.685 61.300 -0.016 0.000 1.083 48 I CB 1.412 39.407 38.000 -0.008 0.000 1.223 48 I HN -0.103 nan 8.210 nan 0.000 0.443 49 N N 7.452 126.115 118.700 -0.061 0.000 2.372 49 N HA 0.558 5.298 4.740 0.000 0.000 0.285 49 N C -0.775 174.691 175.510 -0.073 0.000 1.008 49 N CA -0.558 52.450 53.050 -0.070 0.000 0.880 49 N CB 2.803 41.243 38.487 -0.077 0.000 1.239 49 N HN 0.372 nan 8.380 nan 0.000 0.484 50 L N 1.666 122.837 121.223 -0.087 0.000 2.421 50 L HA 0.330 4.670 4.340 0.000 0.000 0.263 50 L C 1.642 178.486 176.870 -0.044 0.000 1.122 50 L CA -0.398 54.395 54.840 -0.079 0.000 0.804 50 L CB 0.984 42.977 42.059 -0.110 0.000 1.150 50 L HN 0.384 nan 8.230 nan 0.000 0.457 51 K N 1.377 121.760 120.400 -0.029 0.000 2.314 51 K HA 0.213 4.533 4.320 0.000 0.000 0.198 51 K C 0.015 176.614 176.600 -0.003 0.000 1.045 51 K CA 0.593 56.871 56.287 -0.014 0.000 0.988 51 K CB 0.240 32.736 32.500 -0.007 0.000 0.783 51 K HN 0.515 nan 8.250 nan 0.000 0.484 52 I N -2.722 117.850 120.570 0.002 0.000 2.686 52 I HA 0.330 4.500 4.170 0.000 0.000 0.295 52 I C -2.683 173.455 176.117 0.034 0.000 1.114 52 I CA -2.662 58.651 61.300 0.023 0.000 1.038 52 I CB 2.607 40.630 38.000 0.039 0.000 1.238 52 I HN -0.243 nan 8.210 nan 0.000 0.420 53 P HA 0.220 nan 4.420 nan 0.000 0.258 53 P C -0.689 176.701 177.300 0.149 0.000 1.559 53 P CA 0.214 63.380 63.100 0.110 0.000 0.855 53 P CB -0.104 31.659 31.700 0.104 0.000 1.594 54 L N 0.626 121.935 121.223 0.144 0.000 2.341 54 L HA 0.589 4.929 4.340 0.000 0.000 0.278 54 L C 0.275 177.285 176.870 0.234 0.000 1.005 54 L CA -1.184 53.794 54.840 0.231 0.000 0.818 54 L CB 2.404 44.647 42.059 0.307 0.000 1.259 54 L HN -0.194 nan 8.230 nan 0.000 0.418 55 V N -0.463 119.624 119.914 0.289 0.000 2.876 55 V HA 0.714 4.834 4.120 0.000 0.000 0.312 55 V C -0.024 176.188 176.094 0.198 0.000 1.085 55 V CA -0.664 61.759 62.300 0.204 0.000 0.945 55 V CB 1.806 33.834 31.823 0.342 0.000 1.017 55 V HN 0.798 nan 8.190 nan 0.000 0.428 56 S N 3.002 118.667 115.700 -0.059 0.000 2.586 56 S HA 0.826 5.296 4.470 0.000 0.000 0.274 56 S C 0.463 175.151 174.600 0.146 0.000 1.281 56 S CA -0.076 58.062 58.200 -0.103 0.000 1.035 56 S CB 1.307 64.224 63.200 -0.473 0.000 0.962 56 S HN 2.105 nan 8.310 nan 0.000 0.512 57 A N 2.269 125.194 122.820 0.174 0.000 2.466 57 A HA 0.361 4.681 4.320 0.000 0.000 0.238 57 A C 0.534 178.207 177.584 0.148 0.000 1.074 57 A CA -0.576 51.553 52.037 0.154 0.000 0.774 57 A CB -0.464 18.625 19.000 0.149 0.000 1.015 57 A HN 0.893 nan 8.150 nan 0.000 0.498 58 I N 2.030 122.681 120.570 0.135 0.000 2.270 58 I HA 0.117 4.287 4.170 0.000 0.000 0.294 58 I C -0.241 175.952 176.117 0.127 0.000 1.164 58 I CA 0.702 62.101 61.300 0.165 0.000 1.680 58 I CB -1.096 36.982 38.000 0.129 0.000 1.494 58 I HN 0.495 nan 8.210 nan 0.000 0.767 59 M N 2.569 122.223 119.600 0.089 0.000 2.446 59 M HA 0.299 4.779 4.480 0.000 0.000 0.294 59 M C 0.592 176.671 176.300 -0.368 0.000 1.158 59 M CA -0.591 54.654 55.300 -0.092 0.000 0.899 59 M CB 2.642 35.173 32.600 -0.115 0.000 1.687 59 M HN 0.243 nan 8.290 nan 0.000 0.455 60 Q N 0.396 119.756 119.800 -0.733 0.000 2.135 60 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 60 Q C 1.591 177.062 176.000 -0.882 0.000 0.981 60 Q CA 1.983 56.964 55.803 -1.371 0.000 0.856 60 Q CB -0.199 28.110 28.738 -0.714 0.000 0.902 60 Q HN 0.874 nan 8.270 nan 0.000 0.425 61 S N -0.711 114.444 115.700 -0.907 0.000 2.650 61 S HA 0.084 4.555 4.470 0.000 0.000 0.219 61 S C 1.302 175.700 174.600 -0.336 0.000 0.960 61 S CA 0.423 58.116 58.200 -0.845 0.000 0.925 61 S CB 0.765 63.196 63.200 -1.281 0.000 0.775 61 S HN 0.315 nan 8.310 nan 0.000 0.525 62 V N -1.082 118.700 119.914 -0.219 0.000 3.219 62 V HA 0.393 4.513 4.120 0.000 0.000 0.214 62 V C 0.069 176.152 176.094 -0.019 0.000 1.433 62 V CA 0.361 62.618 62.300 -0.071 0.000 1.301 62 V CB 0.249 32.076 31.823 0.006 0.000 1.160 62 V HN 0.311 nan 8.190 nan 0.000 0.505 63 S N 2.409 118.132 115.700 0.038 0.000 3.681 63 S HA 0.708 5.178 4.470 0.000 0.000 0.203 63 S C 0.341 175.070 174.600 0.215 0.000 1.408 63 S CA 0.261 58.520 58.200 0.098 0.000 0.942 63 S CB 0.077 63.355 63.200 0.129 0.000 1.437 63 S HN 0.930 nan 8.310 nan 0.000 0.482 64 G N 1.003 109.886 108.800 0.139 0.000 2.671 64 G HA2 0.371 4.332 3.960 0.000 0.000 0.275 64 G HA3 0.371 4.332 3.960 0.000 0.000 0.275 64 G C 0.498 175.417 174.900 0.032 0.000 1.368 64 G CA -0.569 44.633 45.100 0.170 0.000 1.044 64 G HN 0.466 nan 8.290 nan 0.000 0.543 65 E N -0.276 119.930 120.200 0.010 0.000 2.051 65 E HA -0.133 4.217 4.350 0.000 0.000 0.192 65 E C 2.362 178.891 176.600 -0.119 0.000 0.991 65 E CA 1.121 57.487 56.400 -0.056 0.000 0.799 65 E CB -0.026 29.653 29.700 -0.035 0.000 0.748 65 E HN 0.391 nan 8.360 nan 0.000 0.449 66 K N 0.173 120.519 120.400 -0.090 0.000 2.057 66 K HA -0.162 4.158 4.320 0.000 0.000 0.207 66 K C 2.163 178.680 176.600 -0.139 0.000 1.049 66 K CA 1.296 57.506 56.287 -0.128 0.000 0.931 66 K CB -0.167 32.299 32.500 -0.057 0.000 0.714 66 K HN 0.057 nan 8.250 nan 0.000 0.440 67 M N 1.352 120.897 119.600 -0.091 0.000 2.067 67 M HA -0.109 4.372 4.480 0.000 0.000 0.260 67 M C 2.095 178.284 176.300 -0.184 0.000 1.069 67 M CA 1.762 57.000 55.300 -0.103 0.000 1.117 67 M CB -0.503 32.050 32.600 -0.078 0.000 1.334 67 M HN 0.123 nan 8.290 nan 0.000 0.407 68 A N 0.208 122.919 122.820 -0.182 0.000 1.892 68 A HA -0.195 4.126 4.320 0.000 0.000 0.218 68 A C 2.237 179.638 177.584 -0.306 0.000 1.188 68 A CA 2.338 54.244 52.037 -0.219 0.000 0.631 68 A CB -1.268 17.629 19.000 -0.172 0.000 0.822 68 A HN 0.635 nan 8.150 nan 0.000 0.447 69 I N -0.595 119.753 120.570 -0.370 0.000 2.202 69 I HA -0.238 3.932 4.170 0.000 0.000 0.242 69 I C 2.996 178.770 176.117 -0.573 0.000 1.091 69 I CA 1.027 61.972 61.300 -0.592 0.000 1.368 69 I CB -0.388 37.181 38.000 -0.718 0.000 1.058 69 I HN 0.358 nan 8.210 nan 0.000 0.410 70 A N 0.611 123.214 122.820 -0.362 0.000 1.902 70 A HA -0.214 4.106 4.320 0.000 0.000 0.217 70 A C 2.235 179.690 177.584 -0.216 0.000 1.181 70 A CA 1.592 53.478 52.037 -0.251 0.000 0.623 70 A CB -0.757 18.154 19.000 -0.148 0.000 0.818 70 A HN 0.388 nan 8.150 nan 0.000 0.443 71 L N -0.469 120.626 121.223 -0.213 0.000 2.109 71 L HA 0.088 4.428 4.340 0.000 0.000 0.207 71 L C 2.613 179.376 176.870 -0.178 0.000 1.086 71 L CA 1.979 56.721 54.840 -0.163 0.000 0.760 71 L CB -0.817 41.095 42.059 -0.245 0.000 0.910 71 L HN 0.317 nan 8.230 nan 0.000 0.437 72 A N -0.379 122.278 122.820 -0.271 0.000 1.933 72 A HA -0.211 4.109 4.320 0.000 0.000 0.218 72 A C 2.411 179.879 177.584 -0.195 0.000 1.175 72 A CA 1.647 53.544 52.037 -0.233 0.000 0.628 72 A CB -0.542 18.284 19.000 -0.291 0.000 0.814 72 A HN 0.490 nan 8.150 nan 0.000 0.444 73 R N -0.447 119.845 120.500 -0.347 0.000 2.120 73 R HA -0.094 4.247 4.340 0.000 0.000 0.234 73 R C 1.266 177.544 176.300 -0.038 0.000 1.123 73 R CA 1.293 57.301 56.100 -0.154 0.000 0.975 73 R CB -0.120 30.064 30.300 -0.193 0.000 0.866 73 R HN 0.423 nan 8.270 nan 0.000 0.446 74 E N -0.957 119.209 120.200 -0.057 0.000 2.489 74 E HA 0.054 4.404 4.350 0.000 0.000 0.193 74 E C 1.101 177.702 176.600 0.002 0.000 1.057 74 E CA 0.708 57.100 56.400 -0.013 0.000 0.866 74 E CB 0.800 30.502 29.700 0.004 0.000 0.916 74 E HN 0.552 nan 8.360 nan 0.000 0.500 75 G N 0.137 108.932 108.800 -0.009 0.000 2.184 75 G HA2 -0.184 3.776 3.960 0.000 0.000 0.206 75 G HA3 -0.184 3.776 3.960 0.000 0.000 0.206 75 G C 0.680 175.567 174.900 -0.022 0.000 0.995 75 G CA -0.054 45.043 45.100 -0.005 0.000 0.651 75 G HN 0.553 nan 8.290 nan 0.000 0.511 76 G N -0.800 107.982 108.800 -0.029 0.000 2.641 76 G HA2 0.775 4.735 3.960 0.000 0.000 0.239 76 G HA3 0.775 4.735 3.960 0.000 0.000 0.239 76 G C -0.449 174.386 174.900 -0.108 0.000 1.402 76 G CA -0.227 44.847 45.100 -0.044 0.000 1.046 76 G HN 1.085 nan 8.290 nan 0.000 0.565 77 I N -1.429 119.059 120.570 -0.136 0.000 2.842 77 I HA 0.455 4.625 4.170 0.000 0.000 0.297 77 I C -0.912 175.070 176.117 -0.226 0.000 1.380 77 I CA -0.557 60.613 61.300 -0.217 0.000 1.018 77 I CB 2.198 40.026 38.000 -0.287 0.000 1.311 77 I HN 0.485 nan 8.210 nan 0.000 0.439 78 S N 4.828 120.355 115.700 -0.288 0.000 2.621 78 S HA 0.642 5.113 4.470 0.000 0.000 0.302 78 S C -1.100 173.321 174.600 -0.298 0.000 1.093 78 S CA -0.322 57.758 58.200 -0.200 0.000 1.017 78 S CB 1.419 64.508 63.200 -0.185 0.000 1.077 78 S HN 0.355 nan 8.310 nan 0.000 0.517 79 F N 2.168 122.103 119.950 -0.024 0.000 2.359 79 F HA 0.397 4.925 4.527 0.000 0.000 0.370 79 F C 0.081 175.891 175.800 0.017 0.000 1.077 79 F CA -0.909 57.101 58.000 0.017 0.000 1.136 79 F CB 0.443 39.487 39.000 0.074 0.000 1.387 79 F HN 0.318 nan 8.300 nan 0.000 0.468 80 I N 4.368 124.967 120.570 0.049 0.000 2.906 80 I HA -0.198 3.973 4.170 0.000 0.000 0.301 80 I C 0.622 176.734 176.117 -0.010 0.000 1.221 80 I CA 0.079 61.368 61.300 -0.019 0.000 1.435 80 I CB -1.015 36.891 38.000 -0.158 0.000 1.345 80 I HN 0.376 nan 8.210 nan 0.000 0.558 81 F N 3.980 123.929 119.950 -0.003 0.000 2.595 81 F HA 0.420 4.948 4.527 0.001 0.000 0.359 81 F C 1.285 177.035 175.800 -0.083 0.000 1.147 81 F CA -0.467 57.517 58.000 -0.027 0.000 1.341 81 F CB 0.053 39.028 39.000 -0.043 0.000 1.104 81 F HN 0.513 nan 8.300 nan 0.000 0.603 82 G N 0.412 109.208 108.800 -0.005 0.000 3.126 82 G HA2 0.032 3.992 3.960 0.000 0.000 0.224 82 G HA3 0.032 3.992 3.960 0.000 0.000 0.224 82 G C 0.354 175.049 174.900 -0.342 0.000 1.142 82 G CA 0.231 45.220 45.100 -0.186 0.000 0.759 82 G HN 0.820 nan 8.290 nan 0.000 0.550 83 S N 0.632 116.252 115.700 -0.133 0.000 4.069 83 S HA 0.430 4.901 4.470 0.000 0.000 0.192 83 S C 0.162 174.381 174.600 -0.635 0.000 1.441 83 S CA -0.534 57.405 58.200 -0.434 0.000 0.994 83 S CB -0.538 62.702 63.200 0.067 0.000 1.456 83 S HN 0.697 nan 8.310 nan 0.000 0.458 84 Q N -0.732 118.345 119.800 -1.205 0.000 2.738 84 Q HA 0.510 4.850 4.340 0.000 0.000 0.301 84 Q C -0.890 174.483 176.000 -1.044 0.000 0.901 84 Q CA -1.139 54.215 55.803 -0.748 0.000 0.756 84 Q CB 0.384 28.963 28.738 -0.265 0.000 1.463 84 Q HN 0.327 nan 8.270 nan 0.000 0.432 85 S N -0.174 115.341 115.700 -0.310 0.000 2.584 85 S HA 0.208 4.679 4.470 0.000 0.000 0.270 85 S C 1.120 175.632 174.600 -0.147 0.000 1.346 85 S CA -0.472 57.699 58.200 -0.048 0.000 1.018 85 S CB 0.111 63.405 63.200 0.156 0.000 0.899 85 S HN 0.627 nan 8.310 nan 0.000 0.542 86 I N 1.136 121.674 120.570 -0.053 0.000 2.361 86 I HA -0.166 4.005 4.170 0.000 0.000 0.251 86 I C 2.362 178.447 176.117 -0.052 0.000 1.133 86 I CA 1.465 62.728 61.300 -0.062 0.000 1.413 86 I CB -0.499 37.495 38.000 -0.010 0.000 1.073 86 I HN 0.674 nan 8.210 nan 0.000 0.424 87 E N 0.630 120.816 120.200 -0.023 0.000 2.047 87 E HA -0.132 4.219 4.350 0.000 0.000 0.191 87 E C 2.333 178.910 176.600 -0.038 0.000 0.987 87 E CA 1.335 57.723 56.400 -0.020 0.000 0.799 87 E CB -0.259 29.443 29.700 0.003 0.000 0.752 87 E HN 0.274 nan 8.360 nan 0.000 0.449 88 S N 0.667 116.337 115.700 -0.050 0.000 2.348 88 S HA -0.249 4.221 4.470 0.000 0.000 0.221 88 S C 2.029 176.550 174.600 -0.131 0.000 1.033 88 S CA 1.435 59.594 58.200 -0.068 0.000 1.010 88 S CB -0.315 62.849 63.200 -0.061 0.000 0.891 88 S HN 0.309 nan 8.310 nan 0.000 0.442 89 Q N 0.961 120.639 119.800 -0.203 0.000 2.084 89 Q HA -0.120 4.221 4.340 0.000 0.000 0.202 89 Q C 2.187 178.101 176.000 -0.143 0.000 0.978 89 Q CA 1.425 57.074 55.803 -0.257 0.000 0.844 89 Q CB -0.347 28.211 28.738 -0.300 0.000 0.898 89 Q HN 0.548 nan 8.270 nan 0.000 0.426 90 A N 0.641 123.408 122.820 -0.089 0.000 1.933 90 A HA -0.087 4.233 4.320 0.000 0.000 0.218 90 A C 2.270 179.853 177.584 -0.002 0.000 1.175 90 A CA 1.550 53.565 52.037 -0.036 0.000 0.628 90 A CB -0.910 18.075 19.000 -0.025 0.000 0.814 90 A HN 0.564 nan 8.150 nan 0.000 0.444 91 A N -0.409 122.402 122.820 -0.016 0.000 1.902 91 A HA -0.144 4.176 4.320 0.000 0.000 0.217 91 A C 2.274 179.884 177.584 0.044 0.000 1.181 91 A CA 1.833 53.883 52.037 0.021 0.000 0.623 91 A CB -0.555 18.448 19.000 0.004 0.000 0.818 91 A HN 0.527 nan 8.150 nan 0.000 0.443 92 M N -0.759 118.830 119.600 -0.019 0.000 2.086 92 M HA -0.149 4.331 4.480 0.000 0.000 0.261 92 M C 2.171 178.460 176.300 -0.018 0.000 1.067 92 M CA 1.543 56.824 55.300 -0.033 0.000 1.116 92 M CB -0.573 31.961 32.600 -0.111 0.000 1.348 92 M HN 0.272 nan 8.290 nan 0.000 0.407 93 V N -0.509 119.389 119.914 -0.025 0.000 2.332 93 V HA -0.307 3.814 4.120 0.000 0.000 0.248 93 V C 2.247 178.357 176.094 0.027 0.000 1.055 93 V CA 2.369 64.659 62.300 -0.017 0.000 1.038 93 V CB -1.015 30.796 31.823 -0.020 0.000 0.651 93 V HN 0.483 nan 8.190 nan 0.000 0.450 94 H N 0.606 119.666 119.070 -0.017 0.000 2.321 94 H HA -0.107 4.449 4.556 0.000 0.000 0.300 94 H C 2.158 177.503 175.328 0.028 0.000 1.087 94 H CA 1.929 57.980 56.048 0.005 0.000 1.319 94 H CB -0.259 29.506 29.762 0.004 0.000 1.379 94 H HN 0.358 nan 8.280 nan 0.000 0.501 95 A N -0.217 122.640 122.820 0.062 0.000 1.972 95 A HA -0.109 4.211 4.320 0.000 0.000 0.219 95 A C 2.631 180.244 177.584 0.049 0.000 1.169 95 A CA 1.646 53.715 52.037 0.052 0.000 0.635 95 A CB -0.789 18.263 19.000 0.087 0.000 0.810 95 A HN 0.342 nan 8.150 nan 0.000 0.446 96 V N 0.174 120.095 119.914 0.012 0.000 2.379 96 V HA -0.163 3.957 4.120 0.000 0.000 0.245 96 V C 2.390 178.528 176.094 0.074 0.000 1.044 96 V CA 1.892 64.205 62.300 0.023 0.000 1.036 96 V CB -0.484 31.316 31.823 -0.040 0.000 0.664 96 V HN 0.390 nan 8.190 nan 0.000 0.453 97 K N 0.730 121.122 120.400 -0.014 0.000 2.211 97 K HA -0.069 4.251 4.320 0.000 0.000 0.203 97 K C 1.049 177.608 176.600 -0.069 0.000 1.050 97 K CA 1.044 57.307 56.287 -0.039 0.000 0.945 97 K CB -0.500 31.948 32.500 -0.087 0.000 0.732 97 K HN 0.486 nan 8.250 nan 0.000 0.451 98 N N -0.057 118.572 118.700 -0.118 0.000 2.380 98 N HA 0.069 4.809 4.740 0.000 0.000 0.255 98 N C 0.475 175.997 175.510 0.020 0.000 1.158 98 N CA -0.183 52.798 53.050 -0.115 0.000 0.878 98 N CB 0.037 38.365 38.487 -0.265 0.000 1.138 98 N HN -0.003 nan 8.380 nan 0.000 0.509 99 F N 1.480 121.405 119.950 -0.041 0.000 2.179 99 F HA 0.271 4.799 4.527 0.000 0.000 0.292 99 F C 0.604 176.396 175.800 -0.015 0.000 1.089 99 F CA 1.046 59.056 58.000 0.017 0.000 1.295 99 F CB 0.322 39.398 39.000 0.127 0.000 1.041 99 F HN -0.187 nan 8.300 nan 0.000 0.487 232 Y N 1.346 121.639 120.300 -0.012 0.000 2.319 232 Y HA 0.213 4.763 4.550 0.000 0.000 0.328 232 Y C 0.930 176.789 175.900 -0.068 0.000 1.133 232 Y CA -0.801 57.278 58.100 -0.035 0.000 1.265 232 Y CB 0.779 39.222 38.460 -0.030 0.000 1.218 232 Y HN 0.233 nan 8.280 nan 0.000 0.508 233 L N 3.635 124.918 121.223 0.101 0.000 2.417 233 L HA 0.409 4.750 4.340 0.000 0.000 0.268 233 L C -0.185 176.634 176.870 -0.084 0.000 1.158 233 L CA 0.003 54.830 54.840 -0.022 0.000 0.819 233 L CB 0.977 43.000 42.059 -0.060 0.000 1.112 233 L HN 0.460 nan 8.230 nan 0.000 0.458 234 V N 1.632 121.462 119.914 -0.139 0.000 3.048 234 V HA 0.881 5.001 4.120 0.000 0.000 0.303 234 V C -0.237 175.684 176.094 -0.289 0.000 1.214 234 V CA -0.093 62.081 62.300 -0.211 0.000 0.984 234 V CB 2.139 33.880 31.823 -0.137 0.000 1.054 234 V HN 0.804 nan 8.190 nan 0.000 0.430 235 G N 2.819 111.334 108.800 -0.476 0.000 2.735 235 G HA2 0.978 4.938 3.960 0.000 0.000 0.301 235 G HA3 0.978 4.938 3.960 0.000 0.000 0.301 235 G C -0.867 173.893 174.900 -0.234 0.000 1.279 235 G CA -0.297 44.471 45.100 -0.553 0.000 1.019 235 G HN 1.649 nan 8.290 nan 0.000 0.497 236 A N -1.172 121.668 122.820 0.034 0.000 2.517 236 A HA 0.789 5.109 4.320 0.000 0.000 0.297 236 A C -0.049 177.674 177.584 0.231 0.000 1.050 236 A CA 0.023 52.122 52.037 0.104 0.000 0.694 236 A CB 1.456 20.461 19.000 0.008 0.000 1.277 236 A HN 1.648 nan 8.150 nan 0.000 0.400 237 G N 0.812 109.716 108.800 0.173 0.000 2.395 237 G HA2 0.611 4.571 3.960 0.000 0.000 0.283 237 G HA3 0.611 4.571 3.960 0.000 0.000 0.283 237 G C -0.032 174.904 174.900 0.059 0.000 1.178 237 G CA -0.126 45.055 45.100 0.135 0.000 0.837 237 G HN 1.426 nan 8.290 nan 0.000 0.518 238 I N -0.850 119.756 120.570 0.060 0.000 3.145 238 I HA 0.743 4.914 4.170 0.000 0.000 0.313 238 I C -0.787 175.366 176.117 0.059 0.000 1.122 238 I CA -1.559 59.773 61.300 0.053 0.000 0.987 238 I CB 2.784 40.832 38.000 0.079 0.000 1.236 238 I HN 0.555 nan 8.210 nan 0.000 0.453 239 N N -0.727 118.019 118.700 0.077 0.000 2.531 239 N HA 0.442 5.182 4.740 0.000 0.000 0.290 239 N C 0.130 175.719 175.510 0.132 0.000 1.257 239 N CA -0.278 52.821 53.050 0.081 0.000 0.863 239 N CB 1.317 39.849 38.487 0.075 0.000 1.320 239 N HN 0.707 nan 8.380 nan 0.000 0.538 240 T N -3.361 111.248 114.554 0.091 0.000 3.272 240 T HA 0.298 4.648 4.350 0.000 0.000 0.250 240 T C 0.847 175.589 174.700 0.070 0.000 1.082 240 T CA 0.031 62.214 62.100 0.138 0.000 0.968 240 T CB -0.312 68.592 68.868 0.061 0.000 1.015 240 T HN 0.442 nan 8.240 nan 0.000 0.563 241 R N 1.309 121.801 120.500 -0.014 0.000 2.076 241 R HA 0.132 4.472 4.340 0.000 0.000 0.203 241 R C 0.922 176.990 176.300 -0.386 0.000 1.229 241 R CA 1.101 57.061 56.100 -0.234 0.000 1.094 241 R CB 0.030 30.225 30.300 -0.176 0.000 0.991 241 R HN 0.478 nan 8.270 nan 0.000 0.471 242 D N 0.853 121.102 120.400 -0.252 0.000 2.491 242 D HA -0.036 4.604 4.640 0.000 0.000 0.228 242 D C 1.163 177.248 176.300 -0.358 0.000 1.183 242 D CA -0.308 53.496 54.000 -0.327 0.000 0.827 242 D CB -0.424 40.306 40.800 -0.118 0.000 0.989 242 D HN 0.241 nan 8.370 nan 0.000 0.494 243 F N 0.101 119.927 119.950 -0.207 0.000 2.202 243 F HA -0.000 4.527 4.527 0.000 0.000 0.301 243 F C 2.180 177.716 175.800 -0.440 0.000 1.082 243 F CA 0.402 58.261 58.000 -0.234 0.000 1.313 243 F CB -0.646 38.234 39.000 -0.201 0.000 1.024 243 F HN -0.066 nan 8.300 nan 0.000 0.495 244 R N 0.770 120.622 120.500 -1.079 0.000 2.103 244 R HA -0.185 4.156 4.340 0.000 0.000 0.242 244 R C 1.979 178.090 176.300 -0.315 0.000 1.142 244 R CA 2.107 57.616 56.100 -0.985 0.000 0.960 244 R CB -0.250 29.556 30.300 -0.823 0.000 0.858 244 R HN 0.594 nan 8.270 nan 0.000 0.439 245 E N -1.171 118.910 120.200 -0.198 0.000 2.465 245 E HA -0.064 4.286 4.350 0.000 0.000 0.209 245 E C 1.623 178.236 176.600 0.022 0.000 0.951 245 E CA 0.076 56.463 56.400 -0.023 0.000 0.997 245 E CB -0.182 29.498 29.700 -0.033 0.000 1.025 245 E HN 0.231 nan 8.360 nan 0.000 0.500 246 R N 1.343 121.836 120.500 -0.010 0.000 2.073 246 R HA 0.004 4.344 4.340 0.000 0.000 0.229 246 R C 2.169 178.518 176.300 0.081 0.000 1.120 246 R CA 1.071 57.185 56.100 0.024 0.000 0.967 246 R CB -0.016 30.289 30.300 0.007 0.000 0.862 246 R HN -0.006 nan 8.270 nan 0.000 0.436 247 V N 1.431 121.438 119.914 0.155 0.000 2.295 247 V HA -0.136 3.984 4.120 0.000 0.000 0.246 247 V C -0.996 175.229 176.094 0.217 0.000 1.049 247 V CA 1.805 64.238 62.300 0.222 0.000 1.024 247 V CB -0.923 31.158 31.823 0.431 0.000 0.648 247 V HN 0.318 nan 8.190 nan 0.000 0.447 248 P HA -0.139 nan 4.420 nan 0.000 0.216 248 P C 1.668 179.064 177.300 0.160 0.000 1.150 248 P CA 1.949 65.234 63.100 0.308 0.000 0.837 248 P CB -0.131 31.773 31.700 0.340 0.000 0.786 249 A N -0.848 122.040 122.820 0.113 0.000 1.877 249 A HA -0.163 4.157 4.320 0.000 0.000 0.216 249 A C 2.051 179.660 177.584 0.042 0.000 1.186 249 A CA 1.445 53.519 52.037 0.061 0.000 0.620 249 A CB -1.627 17.394 19.000 0.036 0.000 0.822 249 A HN 0.062 nan 8.150 nan 0.000 0.443 250 L N -0.347 120.898 121.223 0.036 0.000 2.046 250 L HA -0.117 4.223 4.340 0.000 0.000 0.208 250 L C 2.603 179.479 176.870 0.010 0.000 1.077 250 L CA 1.372 56.221 54.840 0.014 0.000 0.747 250 L CB -0.788 41.276 42.059 0.009 0.000 0.896 250 L HN 0.209 nan 8.230 nan 0.000 0.432 251 V N -0.619 119.297 119.914 0.003 0.000 2.295 251 V HA -0.299 3.821 4.120 0.000 0.000 0.246 251 V C 2.528 178.632 176.094 0.016 0.000 1.049 251 V CA 1.836 64.117 62.300 -0.033 0.000 1.024 251 V CB -0.500 31.251 31.823 -0.121 0.000 0.648 251 V HN 0.547 nan 8.190 nan 0.000 0.447 252 E N 0.460 120.690 120.200 0.050 0.000 2.077 252 E HA -0.221 4.129 4.350 0.000 0.000 0.193 252 E C 2.115 178.756 176.600 0.068 0.000 0.989 252 E CA 1.326 57.762 56.400 0.061 0.000 0.800 252 E CB -0.247 29.490 29.700 0.062 0.000 0.746 252 E HN 0.563 nan 8.360 nan 0.000 0.452 253 A N 0.038 122.897 122.820 0.066 0.000 2.178 253 A HA 0.052 4.373 4.320 0.000 0.000 0.218 253 A C 1.768 179.430 177.584 0.130 0.000 1.157 253 A CA 1.327 53.436 52.037 0.119 0.000 0.689 253 A CB -0.558 18.489 19.000 0.078 0.000 0.787 253 A HN 0.562 nan 8.150 nan 0.000 0.465 254 G N -2.644 106.193 108.800 0.062 0.000 2.138 254 G HA2 0.192 4.152 3.960 0.000 0.000 0.193 254 G HA3 0.192 4.152 3.960 0.000 0.000 0.193 254 G C 0.281 175.177 174.900 -0.007 0.000 0.998 254 G CA 0.112 45.228 45.100 0.027 0.000 0.668 254 G HN 1.538 nan 8.290 nan 0.000 0.516 255 A N 0.182 122.993 122.820 -0.015 0.000 2.477 255 A HA 0.522 4.843 4.320 0.000 0.000 0.246 255 A C 1.170 178.727 177.584 -0.044 0.000 1.078 255 A CA 0.828 52.842 52.037 -0.040 0.000 0.770 255 A CB 0.282 19.261 19.000 -0.035 0.000 1.011 255 A HN 0.292 nan 8.150 nan 0.000 0.494 256 D N 0.431 120.794 120.400 -0.062 0.000 2.249 256 D HA 0.102 4.742 4.640 0.000 0.000 0.205 256 D C 0.223 176.510 176.300 -0.022 0.000 0.962 256 D CA 1.264 55.235 54.000 -0.048 0.000 0.860 256 D CB 0.593 41.354 40.800 -0.064 0.000 0.955 256 D HN 0.313 nan 8.370 nan 0.000 0.505 257 V N 0.629 120.532 119.914 -0.019 0.000 3.077 257 V HA 0.363 4.484 4.120 0.000 0.000 0.299 257 V C -1.815 174.367 176.094 0.146 0.000 1.276 257 V CA -0.757 61.595 62.300 0.087 0.000 0.993 257 V CB 2.425 34.353 31.823 0.174 0.000 1.076 257 V HN -0.129 nan 8.190 nan 0.000 0.434 258 L N 4.200 125.546 121.223 0.206 0.000 2.286 258 L HA 0.853 5.193 4.340 0.000 0.000 0.265 258 L C -0.803 176.218 176.870 0.252 0.000 1.012 258 L CA -0.681 54.289 54.840 0.217 0.000 0.818 258 L CB 2.048 44.166 42.059 0.097 0.000 1.337 258 L HN 0.765 nan 8.230 nan 0.000 0.438 259 C N 1.884 121.296 119.300 0.186 0.000 2.716 259 C HA 0.484 4.944 4.460 0.000 0.000 0.366 259 C C -0.250 174.725 174.990 -0.025 0.000 1.073 259 C CA -0.589 58.423 59.018 -0.011 0.000 1.260 259 C CB 0.276 27.962 27.740 -0.089 0.000 1.755 259 C HN 0.651 nan 8.230 nan 0.000 0.475 260 I N 4.764 125.288 120.570 -0.078 0.000 2.587 260 I HA 0.117 4.287 4.170 0.000 0.000 0.284 260 I C 0.223 176.326 176.117 -0.023 0.000 1.134 260 I CA 0.824 62.105 61.300 -0.032 0.000 1.410 260 I CB 0.291 38.265 38.000 -0.042 0.000 1.392 260 I HN 0.611 nan 8.210 nan 0.000 0.545 261 D N 5.862 126.270 120.400 0.013 0.000 2.347 261 D HA 0.407 5.047 4.640 0.000 0.000 0.235 261 D C -0.664 175.658 176.300 0.036 0.000 1.149 261 D CA 0.180 54.193 54.000 0.023 0.000 0.850 261 D CB 0.953 41.778 40.800 0.042 0.000 1.061 261 D HN 0.462 nan 8.370 nan 0.000 0.487 262 S N 1.484 117.203 115.700 0.032 0.000 2.552 262 S HA 0.289 4.759 4.470 0.000 0.000 0.272 262 S C 0.572 175.196 174.600 0.039 0.000 1.150 262 S CA -0.195 58.031 58.200 0.044 0.000 0.849 262 S CB 0.816 64.050 63.200 0.058 0.000 1.113 262 S HN 0.310 nan 8.310 nan 0.000 0.458 263 S N 1.292 117.017 115.700 0.041 0.000 2.527 263 S HA 0.205 4.676 4.470 0.000 0.000 0.222 263 S C 0.096 174.720 174.600 0.040 0.000 0.985 263 S CA 0.583 58.803 58.200 0.033 0.000 0.921 263 S CB -0.186 63.031 63.200 0.028 0.000 0.772 263 S HN 0.670 nan 8.310 nan 0.000 0.529 264 D N 0.232 120.666 120.400 0.056 0.000 2.328 264 D HA 0.386 5.026 4.640 0.000 0.000 0.243 264 D C 0.616 176.980 176.300 0.106 0.000 1.324 264 D CA -0.281 53.765 54.000 0.077 0.000 0.966 264 D CB 0.793 41.633 40.800 0.067 0.000 1.324 264 D HN 0.085 nan 8.370 nan 0.000 0.549 265 G N 1.751 110.614 108.800 0.105 0.000 2.920 265 G HA2 -0.077 3.883 3.960 0.000 0.000 0.208 265 G HA3 -0.077 3.883 3.960 0.000 0.000 0.208 265 G C 0.492 175.515 174.900 0.206 0.000 1.159 265 G CA -0.156 45.015 45.100 0.119 0.000 0.784 265 G HN 0.403 nan 8.290 nan 0.000 0.535 266 F N 3.733 123.690 119.950 0.011 0.000 2.661 266 F HA 0.431 4.958 4.527 0.000 0.000 0.356 266 F C 0.523 176.258 175.800 -0.107 0.000 1.244 266 F CA -1.535 56.432 58.000 -0.054 0.000 1.290 266 F CB -0.752 38.194 39.000 -0.090 0.000 1.677 266 F HN 0.079 nan 8.300 nan 0.000 0.649 267 S N 0.980 116.829 115.700 0.248 0.000 2.579 267 S HA 0.364 4.834 4.470 0.000 0.000 0.272 267 S C 0.565 175.290 174.600 0.208 0.000 1.141 267 S CA -0.913 57.351 58.200 0.107 0.000 0.843 267 S CB 1.641 64.934 63.200 0.155 0.000 1.122 267 S HN 0.359 nan 8.310 nan 0.000 0.468 268 E N 0.275 120.501 120.200 0.044 0.000 2.204 268 E HA -0.107 4.244 4.350 0.000 0.000 0.195 268 E C 0.700 177.300 176.600 0.000 0.000 0.990 268 E CA 1.407 57.828 56.400 0.035 0.000 0.821 268 E CB -0.117 29.469 29.700 -0.189 0.000 0.750 268 E HN 0.783 nan 8.360 nan 0.000 0.477 269 W N 1.367 122.726 121.300 0.099 0.000 2.374 269 W HA -0.179 4.481 4.660 0.000 0.000 0.288 269 W C 2.460 178.991 176.519 0.019 0.000 1.218 269 W CA 0.425 57.810 57.345 0.067 0.000 1.245 269 W CB 0.139 29.644 29.460 0.074 0.000 1.126 269 W HN 0.096 nan 8.180 nan 0.000 0.545 270 Q N 0.312 120.278 119.800 0.278 0.000 2.123 270 Q HA -0.180 4.161 4.340 0.000 0.000 0.199 270 Q C 2.012 178.044 176.000 0.053 0.000 0.966 270 Q CA 1.197 57.081 55.803 0.135 0.000 0.845 270 Q CB -0.509 28.309 28.738 0.134 0.000 0.907 270 Q HN 0.373 nan 8.270 nan 0.000 0.439 271 K N 1.129 121.579 120.400 0.084 0.000 2.057 271 K HA -0.107 4.214 4.320 0.000 0.000 0.207 271 K C 2.042 178.632 176.600 -0.017 0.000 1.049 271 K CA 0.825 57.090 56.287 -0.038 0.000 0.931 271 K CB -0.057 32.404 32.500 -0.065 0.000 0.714 271 K HN 0.078 nan 8.250 nan 0.000 0.440 272 I N 0.642 121.235 120.570 0.038 0.000 2.179 272 I HA -0.270 3.900 4.170 0.000 0.000 0.242 272 I C 2.130 178.221 176.117 -0.043 0.000 1.088 272 I CA 1.459 62.797 61.300 0.062 0.000 1.357 272 I CB -0.392 37.714 38.000 0.176 0.000 1.051 272 I HN 0.268 nan 8.210 nan 0.000 0.409 273 T N 1.202 115.628 114.554 -0.213 0.000 2.684 273 T HA -0.146 4.204 4.350 0.000 0.000 0.267 273 T C 1.899 176.466 174.700 -0.222 0.000 1.036 273 T CA 1.498 63.228 62.100 -0.616 0.000 1.148 273 T CB -0.276 68.266 68.868 -0.543 0.000 0.863 273 T HN 0.237 nan 8.240 nan 0.000 0.436 274 I N 1.035 121.543 120.570 -0.104 0.000 2.252 274 I HA -0.085 4.085 4.170 0.000 0.000 0.245 274 I C 2.891 179.016 176.117 0.013 0.000 1.102 274 I CA 1.160 62.436 61.300 -0.039 0.000 1.385 274 I CB -0.799 37.157 38.000 -0.075 0.000 1.064 274 I HN 0.308 nan 8.210 nan 0.000 0.414 275 G N 0.337 109.144 108.800 0.011 0.000 2.446 275 G HA2 -0.324 3.636 3.960 0.000 0.000 0.217 275 G HA3 -0.324 3.636 3.960 0.000 0.000 0.217 275 G C 1.422 176.385 174.900 0.105 0.000 1.168 275 G CA 0.729 45.853 45.100 0.040 0.000 0.771 275 G HN 0.511 nan 8.290 nan 0.000 0.551 276 W N 1.280 122.563 121.300 -0.027 0.000 2.335 276 W HA -0.085 4.576 4.660 0.000 0.000 0.311 276 W C 2.447 179.014 176.519 0.080 0.000 1.213 276 W CA 1.684 59.059 57.345 0.050 0.000 1.274 276 W CB -0.254 29.274 29.460 0.114 0.000 1.148 276 W HN 0.192 nan 8.180 nan 0.000 0.498 277 I N 0.566 121.317 120.570 0.303 0.000 2.163 277 I HA -0.365 3.805 4.170 0.000 0.000 0.243 277 I C 2.631 178.795 176.117 0.078 0.000 1.085 277 I CA 1.356 62.794 61.300 0.230 0.000 1.347 277 I CB -0.670 37.489 38.000 0.264 0.000 1.044 277 I HN -0.049 nan 8.210 nan 0.000 0.408 278 R N 0.389 120.910 120.500 0.035 0.000 2.096 278 R HA -0.173 4.167 4.340 0.000 0.000 0.235 278 R C 1.831 178.094 176.300 -0.061 0.000 1.127 278 R CA 1.347 57.450 56.100 0.005 0.000 0.968 278 R CB -0.826 29.473 30.300 -0.002 0.000 0.861 278 R HN 0.363 nan 8.270 nan 0.000 0.440 279 D N 0.603 120.929 120.400 -0.123 0.000 2.117 279 D HA -0.118 4.523 4.640 0.000 0.000 0.197 279 D C 1.567 177.690 176.300 -0.295 0.000 0.987 279 D CA 1.193 55.083 54.000 -0.185 0.000 0.829 279 D CB 0.290 40.969 40.800 -0.200 0.000 0.961 279 D HN -0.006 nan 8.370 nan 0.000 0.460 280 K N -0.766 119.346 120.400 -0.480 0.000 2.166 280 K HA -0.009 4.312 4.320 0.000 0.000 0.201 280 K C 1.221 177.453 176.600 -0.613 0.000 1.052 280 K CA 0.715 56.588 56.287 -0.691 0.000 0.969 280 K CB -0.108 31.665 32.500 -1.212 0.000 0.761 280 K HN 0.352 nan 8.250 nan 0.000 0.459 281 Y N -0.288 119.904 120.300 -0.179 0.000 2.527 281 Y HA 0.274 4.824 4.550 0.000 0.000 0.247 281 Y C 1.318 177.183 175.900 -0.058 0.000 1.138 281 Y CA -0.090 57.955 58.100 -0.092 0.000 1.228 281 Y CB 0.411 38.837 38.460 -0.055 0.000 1.252 281 Y HN 0.190 nan 8.280 nan 0.000 0.531 282 G N 1.122 109.959 108.800 0.063 0.000 2.596 282 G HA2 -0.366 3.594 3.960 0.000 0.000 0.295 282 G HA3 -0.366 3.594 3.960 0.000 0.000 0.295 282 G C 0.446 175.384 174.900 0.064 0.000 1.240 282 G CA 0.778 45.903 45.100 0.041 0.000 0.985 282 G HN 0.297 nan 8.290 nan 0.000 0.555 283 D N 0.881 121.314 120.400 0.055 0.000 2.328 283 D HA 0.138 4.778 4.640 0.000 0.000 0.226 283 D C 2.205 178.540 176.300 0.058 0.000 1.066 283 D CA 0.400 54.434 54.000 0.056 0.000 0.861 283 D CB 0.161 40.993 40.800 0.054 0.000 0.912 283 D HN 0.528 nan 8.370 nan 0.000 0.521 284 K N -0.207 120.235 120.400 0.069 0.000 2.217 284 K HA 0.033 4.353 4.320 0.000 0.000 0.202 284 K C 0.475 177.082 176.600 0.011 0.000 1.051 284 K CA 0.509 56.829 56.287 0.055 0.000 0.952 284 K CB 0.774 33.326 32.500 0.087 0.000 0.736 284 K HN -0.061 nan 8.250 nan 0.000 0.453 285 V N 3.045 122.953 119.914 -0.010 0.000 2.384 285 V HA 0.136 4.256 4.120 0.000 0.000 0.287 285 V C -0.382 175.705 176.094 -0.013 0.000 1.020 285 V CA -0.964 61.285 62.300 -0.086 0.000 0.850 285 V CB 1.451 33.104 31.823 -0.283 0.000 0.987 285 V HN 0.032 nan 8.190 nan 0.000 0.436 286 K N 3.843 124.252 120.400 0.015 0.000 2.276 286 K HA 0.529 4.849 4.320 0.000 0.000 0.285 286 K C -0.611 176.026 176.600 0.062 0.000 1.062 286 K CA -0.257 56.069 56.287 0.064 0.000 0.918 286 K CB 1.926 34.495 32.500 0.114 0.000 1.055 286 K HN 0.447 nan 8.250 nan 0.000 0.477 287 V N 2.048 121.970 119.914 0.013 0.000 2.525 287 V HA 0.611 4.731 4.120 0.000 0.000 0.299 287 V C -0.017 175.911 176.094 -0.277 0.000 1.034 287 V CA -0.528 61.736 62.300 -0.061 0.000 0.863 287 V CB 1.651 33.446 31.823 -0.047 0.000 0.999 287 V HN 0.838 nan 8.190 nan 0.000 0.423 288 G N 4.546 112.995 108.800 -0.585 0.000 2.537 288 G HA2 0.817 4.778 3.960 0.000 0.000 0.273 288 G HA3 0.817 4.778 3.960 0.000 0.000 0.273 288 G C -0.324 174.133 174.900 -0.739 0.000 1.189 288 G CA 0.064 44.236 45.100 -1.545 0.000 0.881 288 G HN 1.660 nan 8.290 nan 0.000 0.535 289 A N -1.243 121.215 122.820 -0.604 0.000 2.609 289 A HA 0.950 5.270 4.320 0.000 0.000 0.291 289 A C 0.565 178.050 177.584 -0.164 0.000 1.096 289 A CA 0.415 52.281 52.037 -0.284 0.000 0.684 289 A CB 0.916 19.784 19.000 -0.219 0.000 1.282 289 A HN 2.623 nan 8.150 nan 0.000 0.412 290 G N 0.512 109.262 108.800 -0.082 0.000 2.588 290 G HA2 0.082 4.042 3.960 0.000 0.000 0.273 290 G HA3 0.082 4.042 3.960 0.000 0.000 0.273 290 G C 0.048 174.947 174.900 -0.001 0.000 1.211 290 G CA 0.957 46.041 45.100 -0.026 0.000 0.958 290 G HN 2.401 nan 8.290 nan 0.000 0.543 291 N N -1.049 117.650 118.700 -0.002 0.000 4.193 291 N HA 0.114 4.854 4.740 0.000 0.000 0.275 291 N C -0.599 174.919 175.510 0.014 0.000 1.018 291 N CA 0.827 53.880 53.050 0.006 0.000 0.948 291 N CB -0.993 37.501 38.487 0.012 0.000 1.429 291 N HN 1.556 nan 8.380 nan 0.000 0.589 292 I N -2.052 118.518 120.570 0.000 0.000 3.170 292 I HA 0.844 5.014 4.170 0.000 0.000 0.312 292 I C 1.020 177.130 176.117 -0.012 0.000 1.085 292 I CA -0.712 60.587 61.300 -0.001 0.000 0.999 292 I CB 1.478 39.446 38.000 -0.053 0.000 1.233 292 I HN 0.057 nan 8.210 nan 0.000 0.467 293 V N -1.993 117.913 119.914 -0.014 0.000 3.372 293 V HA 0.501 4.622 4.120 0.000 0.000 0.304 293 V C -0.779 175.287 176.094 -0.047 0.000 1.530 293 V CA 0.232 62.506 62.300 -0.042 0.000 1.080 293 V CB -0.709 31.079 31.823 -0.059 0.000 0.929 293 V HN 0.994 nan 8.190 nan 0.000 0.455 294 D N -0.761 119.627 120.400 -0.020 0.000 2.596 294 D HA 0.419 5.059 4.640 0.000 0.000 0.262 294 D C 1.214 177.522 176.300 0.012 0.000 1.210 294 D CA 0.152 54.151 54.000 -0.003 0.000 0.873 294 D CB 1.343 42.168 40.800 0.042 0.000 1.408 294 D HN 0.009 nan 8.370 nan 0.000 0.441 295 G N -0.141 108.675 108.800 0.028 0.000 2.442 295 G HA2 -0.323 3.637 3.960 0.000 0.000 0.219 295 G HA3 -0.323 3.637 3.960 0.000 0.000 0.219 295 G C 1.086 176.035 174.900 0.081 0.000 1.141 295 G CA 1.262 46.392 45.100 0.050 0.000 0.763 295 G HN 0.705 nan 8.290 nan 0.000 0.554 296 E N 0.250 120.483 120.200 0.054 0.000 2.077 296 E HA -0.039 4.311 4.350 0.000 0.000 0.193 296 E C 2.631 179.036 176.600 -0.324 0.000 0.989 296 E CA 1.144 57.557 56.400 0.022 0.000 0.800 296 E CB -0.563 29.243 29.700 0.175 0.000 0.746 296 E HN 0.311 nan 8.360 nan 0.000 0.452 297 G N 0.346 108.856 108.800 -0.483 0.000 2.402 297 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 297 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 297 G C 1.363 175.982 174.900 -0.469 0.000 1.162 297 G CA 0.659 45.181 45.100 -0.963 0.000 0.777 297 G HN 0.405 nan 8.290 nan 0.000 0.539 298 F N 1.850 121.611 119.950 -0.316 0.000 2.075 298 F HA -0.065 4.462 4.527 0.000 0.000 0.297 298 F C 2.726 178.368 175.800 -0.263 0.000 1.113 298 F CA 1.934 59.784 58.000 -0.249 0.000 1.218 298 F CB -0.155 38.725 39.000 -0.200 0.000 0.984 298 F HN 0.117 nan 8.300 nan 0.000 0.472 299 R N -0.375 120.089 120.500 -0.060 0.000 2.103 299 R HA -0.279 4.061 4.340 0.000 0.000 0.242 299 R C 2.184 178.366 176.300 -0.196 0.000 1.142 299 R CA 2.285 58.333 56.100 -0.087 0.000 0.960 299 R CB -1.611 28.767 30.300 0.130 0.000 0.858 299 R HN 0.533 nan 8.270 nan 0.000 0.439 300 Y N 0.403 120.516 120.300 -0.312 0.000 2.114 300 Y HA -0.136 4.414 4.550 0.000 0.000 0.284 300 Y C 1.836 177.573 175.900 -0.273 0.000 1.143 300 Y CA 2.094 60.053 58.100 -0.233 0.000 1.135 300 Y CB -0.286 38.016 38.460 -0.263 0.000 0.980 300 Y HN 0.065 nan 8.280 nan 0.000 0.499 301 L N -0.544 120.490 121.223 -0.315 0.000 2.131 301 L HA -0.208 4.132 4.340 0.000 0.000 0.210 301 L C 2.725 179.286 176.870 -0.515 0.000 1.092 301 L CA 1.002 55.613 54.840 -0.381 0.000 0.759 301 L CB -0.987 40.885 42.059 -0.312 0.000 0.903 301 L HN 0.344 nan 8.230 nan 0.000 0.435 302 A N 0.025 122.386 122.820 -0.765 0.000 1.858 302 A HA -0.230 4.090 4.320 0.000 0.000 0.216 302 A C 1.947 179.274 177.584 -0.429 0.000 1.190 302 A CA 1.946 53.466 52.037 -0.862 0.000 0.617 302 A CB -0.525 17.476 19.000 -1.664 0.000 0.827 302 A HN 0.336 nan 8.150 nan 0.000 0.443 303 D N 0.009 120.231 120.400 -0.297 0.000 2.218 303 D HA -0.028 4.612 4.640 0.000 0.000 0.204 303 D C 2.027 178.212 176.300 -0.192 0.000 0.976 303 D CA 1.300 55.230 54.000 -0.115 0.000 0.853 303 D CB -0.286 40.469 40.800 -0.076 0.000 0.939 303 D HN 0.444 nan 8.370 nan 0.000 0.481 304 A N -0.233 122.393 122.820 -0.322 0.000 2.119 304 A HA 0.266 4.587 4.320 0.000 0.000 0.217 304 A C 1.871 179.344 177.584 -0.185 0.000 1.153 304 A CA 1.606 53.466 52.037 -0.295 0.000 0.692 304 A CB -0.079 18.685 19.000 -0.394 0.000 0.799 304 A HN 0.304 nan 8.150 nan 0.000 0.458 305 G N -2.559 106.136 108.800 -0.174 0.000 2.192 305 G HA2 0.186 4.147 3.960 0.000 0.000 0.193 305 G HA3 0.186 4.147 3.960 0.000 0.000 0.193 305 G C 0.439 175.268 174.900 -0.119 0.000 0.999 305 G CA 0.120 45.153 45.100 -0.112 0.000 0.659 305 G HN 1.560 nan 8.290 nan 0.000 0.503 306 A N 0.497 123.207 122.820 -0.184 0.000 2.587 306 A HA 0.411 4.731 4.320 0.000 0.000 0.235 306 A C 1.234 178.742 177.584 -0.127 0.000 1.044 306 A CA 1.188 53.109 52.037 -0.192 0.000 0.754 306 A CB 0.213 19.054 19.000 -0.265 0.000 0.968 306 A HN 0.278 nan 8.150 nan 0.000 0.509 307 D N 0.281 120.629 120.400 -0.085 0.000 2.289 307 D HA 0.149 4.789 4.640 0.000 0.000 0.207 307 D C -0.005 176.431 176.300 0.228 0.000 0.966 307 D CA 1.535 55.578 54.000 0.071 0.000 0.868 307 D CB 0.021 40.899 40.800 0.131 0.000 0.943 307 D HN 0.602 nan 8.370 nan 0.000 0.514 308 F N -0.874 119.111 119.950 0.060 0.000 2.678 308 F HA 0.523 5.050 4.527 0.000 0.000 0.308 308 F C -1.873 173.933 175.800 0.011 0.000 1.118 308 F CA -1.391 56.666 58.000 0.094 0.000 0.959 308 F CB 0.840 40.012 39.000 0.287 0.000 1.305 308 F HN -0.379 nan 8.300 nan 0.000 0.443 309 I N 2.511 123.238 120.570 0.262 0.000 2.465 309 I HA 0.412 4.582 4.170 0.000 0.000 0.291 309 I C -0.785 175.424 176.117 0.153 0.000 1.014 309 I CA -0.868 60.483 61.300 0.085 0.000 1.093 309 I CB 2.213 40.216 38.000 0.005 0.000 1.267 309 I HN 0.659 nan 8.210 nan 0.000 0.431 310 K N 6.306 126.762 120.400 0.094 0.000 2.183 310 K HA 0.646 4.966 4.320 0.000 0.000 0.274 310 K C -1.099 175.504 176.600 0.005 0.000 1.009 310 K CA -0.360 55.962 56.287 0.058 0.000 0.888 310 K CB 1.065 33.613 32.500 0.081 0.000 1.078 310 K HN 0.466 nan 8.250 nan 0.000 0.459 311 I N 2.636 123.190 120.570 -0.025 0.000 2.377 311 I HA 0.532 4.702 4.170 0.000 0.000 0.293 311 I C -0.062 176.035 176.117 -0.034 0.000 0.987 311 I CA -0.478 60.803 61.300 -0.032 0.000 1.185 311 I CB 2.071 40.039 38.000 -0.053 0.000 1.341 311 I HN 0.788 nan 8.210 nan 0.000 0.455 312 G N 6.876 115.655 108.800 -0.035 0.000 2.400 312 G HA2 0.197 4.157 3.960 0.000 0.000 0.199 312 G HA3 0.197 4.157 3.960 0.000 0.000 0.199 312 G C -1.223 173.661 174.900 -0.027 0.000 1.383 312 G CA -0.833 44.244 45.100 -0.039 0.000 1.117 312 G HN 0.469 nan 8.290 nan 0.000 0.621 313 I N 2.200 122.748 120.570 -0.038 0.000 2.529 313 I HA 0.546 4.716 4.170 0.000 0.000 0.284 313 I C 1.081 177.175 176.117 -0.037 0.000 1.088 313 I CA 0.172 61.456 61.300 -0.026 0.000 1.062 313 I CB 1.709 39.699 38.000 -0.016 0.000 1.218 313 I HN 1.601 nan 8.210 nan 0.000 0.442 314 G N 3.931 112.714 108.800 -0.028 0.000 2.195 314 G HA2 -0.236 3.724 3.960 0.000 0.000 0.246 314 G HA3 -0.236 3.724 3.960 0.000 0.000 0.246 314 G C 0.942 175.818 174.900 -0.039 0.000 0.984 314 G CA 0.251 45.332 45.100 -0.031 0.000 0.633 314 G HN 0.843 nan 8.290 nan 0.000 0.525 315 G N 0.626 109.397 108.800 -0.049 0.000 2.777 315 G HA2 0.468 4.428 3.960 0.000 0.000 0.211 315 G HA3 0.468 4.428 3.960 0.000 0.000 0.211 315 G C 1.142 176.028 174.900 -0.023 0.000 1.149 315 G CA 1.001 46.064 45.100 -0.061 0.000 0.785 315 G HN 1.375 nan 8.290 nan 0.000 0.536 316 G N 0.568 109.367 108.800 -0.002 0.000 2.562 316 G HA2 0.277 4.238 3.960 0.000 0.000 0.233 316 G HA3 0.277 4.238 3.960 0.000 0.000 0.233 316 G C 1.351 176.272 174.900 0.035 0.000 1.266 316 G CA 0.591 45.708 45.100 0.028 0.000 0.852 316 G HN 0.455 nan 8.290 nan 0.000 0.581 317 S N 0.871 116.613 115.700 0.069 0.000 2.402 317 S HA -0.144 4.326 4.470 0.000 0.000 0.229 317 S C 1.906 176.552 174.600 0.076 0.000 1.021 317 S CA 1.233 59.477 58.200 0.074 0.000 0.974 317 S CB -0.307 62.953 63.200 0.101 0.000 0.800 317 S HN 0.815 nan 8.310 nan 0.000 0.484 318 I N -0.211 120.403 120.570 0.073 0.000 3.812 318 I HA 0.394 4.564 4.170 0.000 0.000 0.319 318 I C 0.883 176.992 176.117 -0.013 0.000 1.353 318 I CA -0.868 60.434 61.300 0.004 0.000 1.170 318 I CB -0.961 36.963 38.000 -0.126 0.000 1.057 318 I HN 0.275 nan 8.210 nan 0.000 0.411 324 Q N 1.187 120.984 119.800 -0.004 0.000 2.205 324 Q HA 0.234 4.575 4.340 0.000 0.000 0.193 324 Q C 1.689 177.687 176.000 -0.004 0.000 0.995 324 Q CA 0.578 56.380 55.803 -0.003 0.000 0.842 324 Q CB 0.290 29.027 28.738 -0.002 0.000 0.941 324 Q HN -0.057 nan 8.270 nan 0.000 0.515 325 K N -0.194 120.203 120.400 -0.004 0.000 2.361 325 K HA 0.113 4.433 4.320 0.000 0.000 0.196 325 K C 0.616 177.211 176.600 -0.008 0.000 1.039 325 K CA 0.549 56.833 56.287 -0.005 0.000 1.001 325 K CB 0.489 32.987 32.500 -0.003 0.000 0.795 325 K HN 0.484 nan 8.250 nan 0.000 0.495 326 G N 2.768 111.563 108.800 -0.009 0.000 2.198 326 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 326 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 326 G C 0.080 174.970 174.900 -0.017 0.000 1.042 326 G CA 0.530 45.623 45.100 -0.012 0.000 0.791 326 G HN 0.447 nan 8.290 nan 0.000 0.502 327 I N -2.816 117.744 120.570 -0.017 0.000 2.562 327 I HA 0.966 5.136 4.170 0.000 0.000 0.301 327 I C 0.688 176.789 176.117 -0.026 0.000 1.003 327 I CA -0.535 60.753 61.300 -0.020 0.000 1.127 327 I CB 2.218 40.211 38.000 -0.011 0.000 1.304 327 I HN 1.136 nan 8.210 nan 0.000 0.446 328 G N 3.623 112.401 108.800 -0.037 0.000 2.340 328 G HA2 0.327 4.287 3.960 0.000 0.000 0.282 328 G HA3 0.327 4.287 3.960 0.000 0.000 0.282 328 G C -1.634 173.218 174.900 -0.081 0.000 1.312 328 G CA -0.963 44.106 45.100 -0.051 0.000 0.942 328 G HN 0.967 nan 8.290 nan 0.000 0.495 329 R N -1.069 119.373 120.500 -0.097 0.000 2.728 329 R HA 0.528 4.868 4.340 0.000 0.000 0.259 329 R C 0.280 176.496 176.300 -0.139 0.000 1.057 329 R CA -0.143 55.879 56.100 -0.130 0.000 0.908 329 R CB 1.023 31.234 30.300 -0.148 0.000 1.259 329 R HN 1.763 nan 8.270 nan 0.000 0.472 330 G N 1.786 110.498 108.800 -0.148 0.000 2.321 330 G HA2 -0.106 3.854 3.960 0.000 0.000 0.237 330 G HA3 -0.106 3.854 3.960 0.000 0.000 0.237 330 G C 0.515 175.279 174.900 -0.226 0.000 1.282 330 G CA 0.013 45.015 45.100 -0.165 0.000 0.886 330 G HN 0.704 nan 8.290 nan 0.000 0.528 331 Q N 2.478 122.070 119.800 -0.347 0.000 2.096 331 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 331 Q C 2.700 178.350 176.000 -0.583 0.000 0.982 331 Q CA 2.528 58.036 55.803 -0.492 0.000 0.850 331 Q CB -0.343 27.968 28.738 -0.711 0.000 0.901 331 Q HN 0.706 nan 8.270 nan 0.000 0.422 332 A N -0.830 121.583 122.820 -0.679 0.000 1.845 332 A HA -0.199 4.121 4.320 0.000 0.000 0.215 332 A C 2.328 179.801 177.584 -0.186 0.000 1.195 332 A CA 2.100 53.887 52.037 -0.417 0.000 0.616 332 A CB -1.225 17.652 19.000 -0.206 0.000 0.832 332 A HN 0.488 nan 8.150 nan 0.000 0.443 333 T N 0.450 114.955 114.554 -0.081 0.000 2.720 333 T HA -0.066 4.284 4.350 0.000 0.000 0.268 333 T C 2.185 176.832 174.700 -0.088 0.000 1.037 333 T CA 1.712 63.794 62.100 -0.030 0.000 1.144 333 T CB -0.517 68.350 68.868 -0.001 0.000 0.864 333 T HN 0.616 nan 8.240 nan 0.000 0.444 334 A N 0.968 123.711 122.820 -0.129 0.000 1.883 334 A HA -0.070 4.250 4.320 0.000 0.000 0.217 334 A C 2.610 180.130 177.584 -0.106 0.000 1.186 334 A CA 1.547 53.513 52.037 -0.119 0.000 0.624 334 A CB -1.065 17.858 19.000 -0.127 0.000 0.822 334 A HN 0.357 nan 8.150 nan 0.000 0.444 335 V N 0.317 120.164 119.914 -0.111 0.000 2.295 335 V HA -0.275 3.846 4.120 0.000 0.000 0.246 335 V C 2.445 178.482 176.094 -0.094 0.000 1.049 335 V CA 2.039 64.288 62.300 -0.085 0.000 1.024 335 V CB -0.719 31.088 31.823 -0.025 0.000 0.648 335 V HN 0.574 nan 8.190 nan 0.000 0.447 336 I N 0.459 120.975 120.570 -0.090 0.000 2.208 336 I HA -0.282 3.888 4.170 0.000 0.000 0.245 336 I C 2.364 178.436 176.117 -0.075 0.000 1.097 336 I CA 2.259 63.511 61.300 -0.080 0.000 1.363 336 I CB -0.454 37.503 38.000 -0.070 0.000 1.051 336 I HN 0.405 nan 8.210 nan 0.000 0.413 337 D N 0.488 120.847 120.400 -0.069 0.000 2.123 337 D HA -0.124 4.516 4.640 0.000 0.000 0.200 337 D C 2.146 178.381 176.300 -0.108 0.000 0.976 337 D CA 0.994 54.958 54.000 -0.060 0.000 0.831 337 D CB 0.150 40.927 40.800 -0.038 0.000 0.974 337 D HN 0.054 nan 8.370 nan 0.000 0.469 338 V N -0.128 119.702 119.914 -0.139 0.000 2.358 338 V HA -0.189 3.932 4.120 0.000 0.000 0.246 338 V C 2.629 178.490 176.094 -0.389 0.000 1.047 338 V CA 1.180 63.341 62.300 -0.233 0.000 1.035 338 V CB -0.362 31.363 31.823 -0.163 0.000 0.658 338 V HN 0.141 nan 8.190 nan 0.000 0.452 339 V N 0.422 120.175 119.914 -0.269 0.000 2.332 339 V HA -0.303 3.817 4.120 0.000 0.000 0.248 339 V C 2.731 178.684 176.094 -0.235 0.000 1.055 339 V CA 2.161 64.305 62.300 -0.260 0.000 1.038 339 V CB -1.145 30.589 31.823 -0.148 0.000 0.651 339 V HN 0.572 nan 8.190 nan 0.000 0.450 340 A N -0.314 122.410 122.820 -0.160 0.000 1.908 340 A HA -0.276 4.044 4.320 0.000 0.000 0.218 340 A C 2.188 179.696 177.584 -0.127 0.000 1.181 340 A CA 2.165 54.142 52.037 -0.100 0.000 0.627 340 A CB -0.498 18.471 19.000 -0.052 0.000 0.818 340 A HN 0.562 nan 8.150 nan 0.000 0.445 341 E N -0.273 119.799 120.200 -0.213 0.000 2.106 341 E HA -0.147 4.203 4.350 0.000 0.000 0.192 341 E C 2.202 178.593 176.600 -0.348 0.000 0.984 341 E CA 1.022 57.297 56.400 -0.209 0.000 0.806 341 E CB -0.223 29.355 29.700 -0.204 0.000 0.750 341 E HN 0.417 nan 8.360 nan 0.000 0.458 342 R N 0.560 120.607 120.500 -0.755 0.000 2.096 342 R HA -0.088 4.253 4.340 0.000 0.000 0.235 342 R C 1.244 177.454 176.300 -0.150 0.000 1.127 342 R CA 1.464 57.116 56.100 -0.748 0.000 0.968 342 R CB -0.474 29.320 30.300 -0.845 0.000 0.861 342 R HN 0.217 nan 8.270 nan 0.000 0.440 343 N N 0.936 119.580 118.700 -0.093 0.000 2.270 343 N HA -0.087 4.653 4.740 0.000 0.000 0.181 343 N C 1.583 177.193 175.510 0.167 0.000 1.016 343 N CA 0.984 54.088 53.050 0.091 0.000 0.870 343 N CB -0.061 38.464 38.487 0.063 0.000 0.979 343 N HN 0.310 nan 8.380 nan 0.000 0.431 344 K N -0.116 120.345 120.400 0.101 0.000 2.025 344 K HA -0.109 4.212 4.320 0.000 0.000 0.207 344 K C 1.866 178.559 176.600 0.154 0.000 1.049 344 K CA 0.787 57.139 56.287 0.107 0.000 0.933 344 K CB -0.295 32.256 32.500 0.084 0.000 0.714 344 K HN 0.136 nan 8.250 nan 0.000 0.438 345 Y N 0.698 121.057 120.300 0.099 0.000 2.165 345 Y HA -0.293 4.257 4.550 0.000 0.000 0.286 345 Y C 2.105 178.096 175.900 0.151 0.000 1.155 345 Y CA 1.489 59.678 58.100 0.149 0.000 1.164 345 Y CB -0.237 38.399 38.460 0.294 0.000 0.978 345 Y HN 0.029 nan 8.280 nan 0.000 0.513 346 F N 1.097 121.154 119.950 0.178 0.000 2.134 346 F HA -0.167 4.361 4.527 0.000 0.000 0.299 346 F C 2.155 177.979 175.800 0.040 0.000 1.097 346 F CA 2.100 60.166 58.000 0.110 0.000 1.264 346 F CB -0.595 38.486 39.000 0.136 0.000 1.001 346 F HN 0.096 nan 8.300 nan 0.000 0.479 347 E N -0.074 120.082 120.200 -0.073 0.000 2.110 347 E HA -0.220 4.130 4.350 0.000 0.000 0.193 347 E C 2.082 178.558 176.600 -0.207 0.000 0.988 347 E CA 1.576 57.858 56.400 -0.197 0.000 0.804 347 E CB -0.188 29.487 29.700 -0.042 0.000 0.745 347 E HN 0.607 nan 8.360 nan 0.000 0.458 348 E N -0.425 119.676 120.200 -0.165 0.000 2.072 348 E HA -0.114 4.236 4.350 0.000 0.000 0.190 348 E C 2.083 178.537 176.600 -0.243 0.000 0.982 348 E CA 1.663 57.948 56.400 -0.191 0.000 0.803 348 E CB 0.103 29.680 29.700 -0.205 0.000 0.755 348 E HN 0.272 nan 8.360 nan 0.000 0.453 349 T N -4.080 110.291 114.554 -0.306 0.000 2.990 349 T HA 0.296 4.646 4.350 0.000 0.000 0.250 349 T C 1.543 176.141 174.700 -0.170 0.000 1.041 349 T CA 0.393 62.338 62.100 -0.259 0.000 1.010 349 T CB 0.921 69.567 68.868 -0.370 0.000 1.003 349 T HN 0.262 nan 8.240 nan 0.000 0.499 350 G N 1.611 110.256 108.800 -0.258 0.000 2.159 350 G HA2 -0.197 3.763 3.960 0.000 0.000 0.256 350 G HA3 -0.197 3.763 3.960 0.000 0.000 0.256 350 G C -0.047 174.899 174.900 0.076 0.000 0.977 350 G CA 0.214 45.155 45.100 -0.265 0.000 0.652 350 G HN 0.668 nan 8.290 nan 0.000 0.531 351 I N 0.303 121.000 120.570 0.212 0.000 2.339 351 I HA 0.403 4.574 4.170 0.000 0.000 0.290 351 I C -0.111 176.283 176.117 0.461 0.000 0.994 351 I CA -1.252 60.237 61.300 0.314 0.000 1.191 351 I CB 1.305 39.447 38.000 0.238 0.000 1.343 351 I HN 0.120 nan 8.210 nan 0.000 0.458 352 Y N 7.760 128.057 120.300 -0.005 0.000 2.383 352 Y HA 0.514 5.064 4.550 0.000 0.000 0.344 352 Y C -0.312 175.409 175.900 -0.298 0.000 0.986 352 Y CA -0.396 57.484 58.100 -0.366 0.000 1.175 352 Y CB 0.661 38.486 38.460 -1.059 0.000 1.152 352 Y HN 0.382 nan 8.280 nan 0.000 0.511 353 I N 9.941 130.250 120.570 -0.435 0.000 2.330 353 I HA 0.294 4.464 4.170 0.000 0.000 0.286 353 I C -2.314 173.658 176.117 -0.242 0.000 1.025 353 I CA -2.277 58.914 61.300 -0.181 0.000 1.197 353 I CB 1.115 39.101 38.000 -0.024 0.000 1.358 353 I HN 0.496 nan 8.210 nan 0.000 0.467 354 P HA 0.027 nan 4.420 nan 0.000 0.266 354 P C -0.695 176.665 177.300 0.099 0.000 1.195 354 P CA -0.058 63.151 63.100 0.182 0.000 0.768 354 P CB 0.667 32.654 31.700 0.478 0.000 0.838 355 V N 0.602 120.474 119.914 -0.071 0.000 2.769 355 V HA 0.624 4.744 4.120 0.000 0.000 0.312 355 V C -0.732 175.057 176.094 -0.508 0.000 1.061 355 V CA -0.970 61.235 62.300 -0.159 0.000 0.931 355 V CB 1.728 33.482 31.823 -0.116 0.000 1.010 355 V HN 0.698 nan 8.190 nan 0.000 0.433 356 C N 3.478 122.446 119.300 -0.553 0.000 2.322 356 C HA 0.732 5.192 4.460 0.000 0.000 0.324 356 C C 0.601 175.411 174.990 -0.300 0.000 1.284 356 C CA 0.090 58.650 59.018 -0.764 0.000 1.606 356 C CB 0.670 27.896 27.740 -0.857 0.000 2.251 356 C HN 1.203 nan 8.230 nan 0.000 0.502 357 S N 3.960 119.532 115.700 -0.213 0.000 2.400 357 S HA 0.288 4.759 4.470 0.000 0.000 0.295 357 S C -0.548 174.040 174.600 -0.019 0.000 1.113 357 S CA -0.082 58.084 58.200 -0.057 0.000 1.064 357 S CB -0.099 63.122 63.200 0.035 0.000 0.990 357 S HN 0.878 nan 8.310 nan 0.000 0.502 358 D N 3.924 124.319 120.400 -0.008 0.000 2.392 358 D HA 0.608 5.248 4.640 0.000 0.000 0.228 358 D C 0.415 176.736 176.300 0.035 0.000 1.074 358 D CA 0.928 54.940 54.000 0.020 0.000 0.838 358 D CB 0.700 41.507 40.800 0.011 0.000 1.067 358 D HN 0.909 nan 8.370 nan 0.000 0.511 359 G N 2.013 110.849 108.800 0.059 0.000 2.746 359 G HA2 0.371 4.331 3.960 0.000 0.000 0.685 359 G HA3 0.371 4.331 3.960 0.000 0.000 0.685 359 G C 0.744 175.689 174.900 0.075 0.000 1.350 359 G CA 0.037 45.172 45.100 0.058 0.000 0.837 359 G HN 1.501 nan 8.290 nan 0.000 0.564 360 G N -1.415 107.420 108.800 0.057 0.000 2.179 360 G HA2 -0.110 3.850 3.960 0.000 0.000 0.260 360 G HA3 -0.110 3.850 3.960 0.000 0.000 0.260 360 G C 0.527 175.519 174.900 0.152 0.000 0.977 360 G CA 0.664 45.803 45.100 0.064 0.000 0.641 360 G HN 1.643 nan 8.290 nan 0.000 0.533 361 I N 1.987 122.624 120.570 0.111 0.000 2.363 361 I HA 0.225 4.396 4.170 0.000 0.000 0.292 361 I C 1.656 177.778 176.117 0.008 0.000 1.075 361 I CA 0.120 61.459 61.300 0.065 0.000 1.333 361 I CB 0.854 38.806 38.000 -0.080 0.000 1.415 361 I HN -0.042 nan 8.210 nan 0.000 0.502 362 V N 7.288 127.243 119.914 0.068 0.000 2.690 362 V HA 0.041 4.161 4.120 0.000 0.000 0.240 362 V C 0.037 175.788 176.094 -0.571 0.000 1.078 362 V CA 0.757 62.867 62.300 -0.317 0.000 1.102 362 V CB -0.212 31.297 31.823 -0.525 0.000 0.800 362 V HN 0.507 nan 8.190 nan 0.000 0.479 363 Y N -0.165 119.895 120.300 -0.401 0.000 2.587 363 Y HA 0.449 4.999 4.550 0.000 0.000 0.337 363 Y C 1.119 176.780 175.900 -0.397 0.000 1.065 363 Y CA -1.490 56.362 58.100 -0.414 0.000 1.126 363 Y CB 0.451 38.606 38.460 -0.509 0.000 1.279 363 Y HN -0.114 nan 8.280 nan 0.000 0.489 364 D N 0.240 120.630 120.400 -0.017 0.000 2.133 364 D HA -0.244 4.396 4.640 0.000 0.000 0.195 364 D C 1.834 178.092 176.300 -0.070 0.000 0.997 364 D CA 1.990 55.956 54.000 -0.057 0.000 0.840 364 D CB -0.453 40.360 40.800 0.022 0.000 0.947 364 D HN 0.775 nan 8.370 nan 0.000 0.452 365 Y N -0.060 120.196 120.300 -0.073 0.000 2.483 365 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 365 Y C 1.855 177.745 175.900 -0.017 0.000 1.143 365 Y CA 1.091 59.159 58.100 -0.053 0.000 1.289 365 Y CB -0.725 37.708 38.460 -0.044 0.000 0.983 365 Y HN 0.050 nan 8.280 nan 0.000 0.556 366 H N 0.312 118.988 119.070 -0.658 0.000 2.457 366 H HA -0.064 4.492 4.556 0.000 0.000 0.294 366 H C 1.954 176.887 175.328 -0.658 0.000 1.064 366 H CA 1.553 57.149 56.048 -0.752 0.000 1.330 366 H CB -0.284 29.089 29.762 -0.649 0.000 1.395 366 H HN 0.505 nan 8.280 nan 0.000 0.541 367 M N -0.435 118.992 119.600 -0.289 0.000 2.067 367 M HA -0.143 4.337 4.480 0.000 0.000 0.260 367 M C 2.213 178.395 176.300 -0.197 0.000 1.069 367 M CA 1.913 57.060 55.300 -0.254 0.000 1.117 367 M CB -0.326 32.156 32.600 -0.197 0.000 1.334 367 M HN 0.125 nan 8.290 nan 0.000 0.407 368 T N 1.423 115.908 114.554 -0.115 0.000 2.684 368 T HA -0.126 4.224 4.350 0.000 0.000 0.267 368 T C 1.877 176.531 174.700 -0.076 0.000 1.036 368 T CA 1.214 63.280 62.100 -0.056 0.000 1.148 368 T CB -0.477 68.399 68.868 0.014 0.000 0.863 368 T HN 0.286 nan 8.240 nan 0.000 0.436 369 L N 0.705 121.867 121.223 -0.101 0.000 2.012 369 L HA -0.152 4.188 4.340 0.000 0.000 0.210 369 L C 3.113 179.862 176.870 -0.201 0.000 1.073 369 L CA 1.428 56.199 54.840 -0.115 0.000 0.748 369 L CB -0.754 41.244 42.059 -0.101 0.000 0.891 369 L HN 0.280 nan 8.230 nan 0.000 0.431 370 A N 0.023 122.600 122.820 -0.405 0.000 1.908 370 A HA -0.191 4.130 4.320 0.000 0.000 0.218 370 A C 2.229 179.742 177.584 -0.118 0.000 1.181 370 A CA 1.549 53.421 52.037 -0.274 0.000 0.627 370 A CB -0.720 18.049 19.000 -0.385 0.000 0.818 370 A HN 0.371 nan 8.150 nan 0.000 0.445 371 L N -0.914 120.239 121.223 -0.115 0.000 2.027 371 L HA -0.183 4.157 4.340 0.000 0.000 0.206 371 L C 3.126 179.973 176.870 -0.039 0.000 1.074 371 L CA 1.085 55.891 54.840 -0.056 0.000 0.745 371 L CB -0.666 41.368 42.059 -0.041 0.000 0.898 371 L HN 0.435 nan 8.230 nan 0.000 0.433 372 A N -0.075 122.718 122.820 -0.045 0.000 1.940 372 A HA -0.231 4.090 4.320 0.000 0.000 0.219 372 A C 2.212 179.776 177.584 -0.033 0.000 1.176 372 A CA 1.832 53.852 52.037 -0.028 0.000 0.631 372 A CB -0.549 18.439 19.000 -0.021 0.000 0.814 372 A HN 0.417 nan 8.150 nan 0.000 0.446 373 M N -1.611 117.959 119.600 -0.050 0.000 2.630 373 M HA 0.126 4.606 4.480 0.000 0.000 0.254 373 M C 1.433 177.705 176.300 -0.045 0.000 1.092 373 M CA 0.963 56.230 55.300 -0.056 0.000 1.087 373 M CB 0.163 32.725 32.600 -0.063 0.000 1.453 373 M HN 0.650 nan 8.290 nan 0.000 0.509 374 G N -0.254 108.527 108.800 -0.033 0.000 2.296 374 G HA2 -0.093 3.867 3.960 0.000 0.000 0.188 374 G HA3 -0.093 3.867 3.960 0.000 0.000 0.188 374 G C 0.176 175.059 174.900 -0.029 0.000 1.000 374 G CA -0.269 44.815 45.100 -0.026 0.000 0.672 374 G HN 0.608 nan 8.290 nan 0.000 0.483 375 A N 0.740 123.532 122.820 -0.047 0.000 2.477 375 A HA 0.524 4.844 4.320 0.000 0.000 0.246 375 A C 1.100 178.666 177.584 -0.031 0.000 1.078 375 A CA 0.943 52.932 52.037 -0.079 0.000 0.770 375 A CB 0.242 19.185 19.000 -0.094 0.000 1.011 375 A HN 0.247 nan 8.150 nan 0.000 0.494 376 D N 0.738 121.123 120.400 -0.026 0.000 2.183 376 D HA 0.131 4.772 4.640 0.000 0.000 0.205 376 D C 0.081 176.517 176.300 0.228 0.000 0.962 376 D CA 1.497 55.582 54.000 0.142 0.000 0.849 376 D CB 0.089 41.064 40.800 0.292 0.000 0.978 376 D HN 0.627 nan 8.370 nan 0.000 0.488 377 F N -0.687 119.256 119.950 -0.012 0.000 2.685 377 F HA 0.591 5.118 4.527 0.000 0.000 0.315 377 F C -1.324 174.462 175.800 -0.025 0.000 1.126 377 F CA -1.462 56.522 58.000 -0.026 0.000 0.950 377 F CB 1.043 40.016 39.000 -0.045 0.000 1.360 377 F HN -0.394 nan 8.300 nan 0.000 0.469 378 I N 2.766 123.439 120.570 0.172 0.000 2.436 378 I HA 0.427 4.597 4.170 0.000 0.000 0.289 378 I C -0.802 175.411 176.117 0.160 0.000 1.010 378 I CA -0.771 60.569 61.300 0.066 0.000 1.098 378 I CB 2.068 40.069 38.000 0.001 0.000 1.266 378 I HN 0.731 nan 8.210 nan 0.000 0.434 379 M N 7.121 126.790 119.600 0.116 0.000 2.209 379 M HA 0.621 5.101 4.480 0.000 0.000 0.355 379 M C -1.837 174.560 176.300 0.161 0.000 1.171 379 M CA -0.347 55.057 55.300 0.173 0.000 1.069 379 M CB 1.080 33.750 32.600 0.117 0.000 1.622 379 M HN 0.435 nan 8.290 nan 0.000 0.459 380 L N 3.722 125.105 121.223 0.267 0.000 2.388 380 L HA 0.727 5.067 4.340 0.000 0.000 0.264 380 L C 0.384 177.434 176.870 0.300 0.000 0.998 380 L CA -0.236 54.735 54.840 0.218 0.000 0.817 380 L CB 2.110 44.226 42.059 0.095 0.000 1.338 380 L HN 0.858 nan 8.230 nan 0.000 0.414 381 G N -0.297 108.599 108.800 0.160 0.000 2.732 381 G HA2 0.054 4.014 3.960 0.000 0.000 0.206 381 G HA3 0.054 4.014 3.960 0.000 0.000 0.206 381 G C 1.256 176.019 174.900 -0.228 0.000 1.253 381 G CA 0.100 45.276 45.100 0.126 0.000 0.796 381 G HN 0.499 nan 8.290 nan 0.000 0.616 382 R N -0.690 119.556 120.500 -0.423 0.000 2.112 382 R HA -0.204 4.136 4.340 0.000 0.000 0.242 382 R C 2.210 178.178 176.300 -0.553 0.000 1.137 382 R CA 2.035 57.672 56.100 -0.771 0.000 0.944 382 R CB -0.682 29.392 30.300 -0.378 0.000 0.857 382 R HN 0.369 nan 8.270 nan 0.000 0.435 383 Y N 0.236 120.225 120.300 -0.519 0.000 2.102 383 Y HA -0.298 4.252 4.550 0.000 0.000 0.280 383 Y C 1.757 176.991 175.900 -1.111 0.000 1.178 383 Y CA 2.316 60.004 58.100 -0.687 0.000 1.146 383 Y CB -0.560 37.494 38.460 -0.677 0.000 0.968 383 Y HN 0.082 nan 8.280 nan 0.000 0.504 384 F N -0.929 118.634 119.950 -0.644 0.000 2.335 384 F HA 0.055 4.583 4.527 0.000 0.000 0.296 384 F C 2.506 177.882 175.800 -0.707 0.000 1.091 384 F CA 0.519 58.043 58.000 -0.794 0.000 1.399 384 F CB -0.702 38.210 39.000 -0.145 0.000 1.067 384 F HN 0.099 nan 8.300 nan 0.000 0.520 385 A N 0.735 123.310 122.820 -0.409 0.000 1.978 385 A HA -0.207 4.113 4.320 0.000 0.000 0.220 385 A C 2.124 179.532 177.584 -0.293 0.000 1.170 385 A CA 1.433 53.268 52.037 -0.337 0.000 0.636 385 A CB -0.653 18.009 19.000 -0.564 0.000 0.810 385 A HN 0.350 nan 8.150 nan 0.000 0.448 386 R N -1.549 118.655 120.500 -0.494 0.000 2.280 386 R HA 0.041 4.381 4.340 0.000 0.000 0.207 386 R C -0.427 175.816 176.300 -0.096 0.000 1.043 386 R CA 0.105 56.017 56.100 -0.313 0.000 1.006 386 R CB -0.167 29.865 30.300 -0.446 0.000 0.885 386 R HN 0.446 nan 8.270 nan 0.000 0.467 387 F N 0.758 120.652 119.950 -0.093 0.000 2.382 387 F HA 0.073 4.600 4.527 0.000 0.000 0.331 387 F C 1.770 177.629 175.800 0.098 0.000 1.121 387 F CA -1.699 56.261 58.000 -0.067 0.000 1.183 387 F CB 0.534 39.497 39.000 -0.062 0.000 1.207 387 F HN -0.175 nan 8.300 nan 0.000 0.555 388 E N 1.079 121.501 120.200 0.370 0.000 2.130 388 E HA -0.239 4.111 4.350 0.000 0.000 0.196 388 E C 1.344 178.062 176.600 0.196 0.000 0.998 388 E CA 1.832 58.441 56.400 0.348 0.000 0.806 388 E CB -0.054 29.805 29.700 0.264 0.000 0.738 388 E HN 0.636 nan 8.360 nan 0.000 0.459 389 E N 0.152 120.452 120.200 0.167 0.000 2.427 389 E HA 0.012 4.362 4.350 0.000 0.000 0.196 389 E C 0.333 176.987 176.600 0.089 0.000 1.028 389 E CA 0.584 57.042 56.400 0.097 0.000 0.864 389 E CB -0.009 29.723 29.700 0.054 0.000 0.813 389 E HN 0.278 nan 8.360 nan 0.000 0.514 390 S N 1.115 116.887 115.700 0.120 0.000 2.572 390 S HA 0.077 4.547 4.470 0.000 0.000 0.279 390 S C -1.525 173.104 174.600 0.049 0.000 1.341 390 S CA -1.102 57.135 58.200 0.061 0.000 1.043 390 S CB 0.881 64.099 63.200 0.029 0.000 0.887 390 S HN -0.064 nan 8.310 nan 0.000 0.516 391 P HA 0.036 nan 4.420 nan 0.000 0.242 391 P C 0.607 177.945 177.300 0.062 0.000 1.197 391 P CA 0.376 63.502 63.100 0.044 0.000 0.765 391 P CB -0.631 31.096 31.700 0.046 0.000 0.936 392 T N -1.630 112.955 114.554 0.051 0.000 2.899 392 T HA 0.384 4.734 4.350 0.000 0.000 0.284 392 T C 0.593 175.365 174.700 0.121 0.000 1.004 392 T CA -0.919 61.251 62.100 0.117 0.000 1.043 392 T CB 1.364 70.291 68.868 0.099 0.000 1.013 392 T HN 0.155 nan 8.240 nan 0.000 0.518 393 R N 0.879 121.469 120.500 0.149 0.000 2.577 393 R HA 0.469 4.809 4.340 0.000 0.000 0.269 393 R C -0.609 175.751 176.300 0.100 0.000 1.084 393 R CA -0.921 55.242 56.100 0.105 0.000 1.163 393 R CB 0.606 30.969 30.300 0.104 0.000 1.100 393 R HN 0.591 nan 8.270 nan 0.000 0.547 394 K N 1.131 121.552 120.400 0.035 0.000 2.159 394 K HA 0.369 4.689 4.320 0.000 0.000 0.266 394 K C -0.478 176.131 176.600 0.015 0.000 0.975 394 K CA -0.875 55.413 56.287 0.001 0.000 0.865 394 K CB 2.091 34.502 32.500 -0.149 0.000 1.087 394 K HN 0.580 nan 8.250 nan 0.000 0.446 395 V N -1.308 118.623 119.914 0.029 0.000 3.102 395 V HA 0.589 4.709 4.120 0.000 0.000 0.312 395 V C -0.613 175.447 176.094 -0.058 0.000 1.135 395 V CA -0.747 61.545 62.300 -0.013 0.000 1.022 395 V CB 2.069 33.882 31.823 -0.016 0.000 1.056 395 V HN 0.657 nan 8.190 nan 0.000 0.436 396 T N 3.482 117.989 114.554 -0.078 0.000 2.772 396 T HA 0.660 5.010 4.350 0.000 0.000 0.288 396 T C -0.285 174.349 174.700 -0.110 0.000 0.994 396 T CA 0.068 62.124 62.100 -0.073 0.000 0.951 396 T CB 0.554 69.393 68.868 -0.048 0.000 0.933 396 T HN 0.619 nan 8.240 nan 0.000 0.447 397 I N 3.951 124.451 120.570 -0.115 0.000 2.428 397 I HA 0.266 4.436 4.170 0.000 0.000 0.279 397 I C -0.358 175.719 176.117 -0.066 0.000 1.040 397 I CA -0.837 60.384 61.300 -0.131 0.000 1.171 397 I CB 0.442 38.325 38.000 -0.194 0.000 1.312 397 I HN 0.643 nan 8.210 nan 0.000 0.470 398 N N 5.103 123.773 118.700 -0.051 0.000 2.681 398 N HA -0.184 4.556 4.740 0.000 0.000 0.259 398 N C 0.887 176.387 175.510 -0.016 0.000 1.066 398 N CA 1.187 54.221 53.050 -0.027 0.000 0.717 398 N CB -0.947 37.528 38.487 -0.020 0.000 0.885 398 N HN 1.065 nan 8.380 nan 0.000 0.547 399 G N -2.051 106.740 108.800 -0.016 0.000 2.377 399 G HA2 -0.356 3.604 3.960 0.000 0.000 0.250 399 G HA3 -0.356 3.604 3.960 0.000 0.000 0.250 399 G C 0.271 175.172 174.900 0.002 0.000 1.039 399 G CA 0.573 45.670 45.100 -0.005 0.000 0.625 399 G HN 0.679 nan 8.290 nan 0.000 0.526 400 S N 0.241 115.942 115.700 0.002 0.000 2.525 400 S HA 0.560 5.031 4.470 0.000 0.000 0.278 400 S C 0.401 175.011 174.600 0.017 0.000 1.234 400 S CA -0.384 57.828 58.200 0.019 0.000 1.058 400 S CB 2.122 65.337 63.200 0.025 0.000 0.983 400 S HN 0.692 nan 8.310 nan 0.000 0.495 401 V N 5.806 125.749 119.914 0.048 0.000 2.427 401 V HA 0.265 4.385 4.120 0.000 0.000 0.268 401 V C 0.138 176.291 176.094 0.099 0.000 1.046 401 V CA 0.007 62.334 62.300 0.045 0.000 0.970 401 V CB 0.233 32.082 31.823 0.045 0.000 1.001 401 V HN 0.750 nan 8.190 nan 0.000 0.476 402 M N 4.624 124.264 119.600 0.067 0.000 2.777 402 M HA 0.647 5.127 4.480 0.000 0.000 0.307 402 M C -0.468 175.936 176.300 0.174 0.000 1.228 402 M CA -0.837 54.544 55.300 0.135 0.000 0.871 402 M CB 2.048 34.715 32.600 0.112 0.000 1.721 402 M HN 0.411 nan 8.290 nan 0.000 0.487 403 K N 0.665 121.207 120.400 0.235 0.000 2.375 403 K HA 0.463 4.783 4.320 0.000 0.000 0.249 403 K C -0.876 175.892 176.600 0.279 0.000 0.942 403 K CA -0.707 55.713 56.287 0.222 0.000 0.806 403 K CB 2.426 35.026 32.500 0.168 0.000 1.227 403 K HN 0.579 nan 8.250 nan 0.000 0.430 404 E N 1.309 121.669 120.200 0.266 0.000 2.373 404 E HA 0.085 4.435 4.350 0.000 0.000 0.267 404 E C -1.125 175.593 176.600 0.196 0.000 1.032 404 E CA -0.029 56.502 56.400 0.218 0.000 0.889 404 E CB 0.587 30.498 29.700 0.352 0.000 0.984 404 E HN 0.329 nan 8.360 nan 0.000 0.425 405 Y N 3.179 123.465 120.300 -0.024 0.000 2.298 405 Y HA 0.299 4.850 4.550 0.000 0.000 0.322 405 Y C -2.081 173.802 175.900 -0.028 0.000 1.138 405 Y CA -1.266 56.739 58.100 -0.158 0.000 1.127 405 Y CB 0.592 38.971 38.460 -0.135 0.000 1.178 405 Y HN 0.618 nan 8.280 nan 0.000 0.428 406 W N 4.554 125.567 121.300 -0.479 0.000 2.864 406 W HA 0.920 5.581 4.660 0.000 0.000 0.343 406 W C -0.338 175.870 176.519 -0.518 0.000 1.109 406 W CA -1.664 55.406 57.345 -0.458 0.000 1.192 406 W CB 0.976 30.280 29.460 -0.261 0.000 1.426 406 W HN 0.878 nan 8.180 nan 0.000 0.529 407 G N 1.324 109.995 108.800 -0.215 0.000 2.539 407 G HA2 0.170 4.131 3.960 0.000 0.000 0.258 407 G HA3 0.170 4.131 3.960 0.000 0.000 0.258 407 G C 0.383 175.272 174.900 -0.017 0.000 1.202 407 G CA -0.492 44.489 45.100 -0.199 0.000 0.851 407 G HN 0.678 nan 8.290 nan 0.000 0.556 408 E N 1.167 121.345 120.200 -0.035 0.000 2.418 408 E HA -0.047 4.303 4.350 0.000 0.000 0.197 408 E C 2.289 178.932 176.600 0.072 0.000 1.026 408 E CA 0.728 57.154 56.400 0.043 0.000 0.862 408 E CB 0.151 29.869 29.700 0.030 0.000 0.799 408 E HN 0.549 nan 8.360 nan 0.000 0.518 409 G N 1.163 109.988 108.800 0.041 0.000 3.042 409 G HA2 -0.059 3.901 3.960 0.000 0.000 0.212 409 G HA3 -0.059 3.901 3.960 0.000 0.000 0.212 409 G C 0.763 175.686 174.900 0.038 0.000 1.166 409 G CA 0.301 45.425 45.100 0.040 0.000 0.767 409 G HN 0.233 nan 8.290 nan 0.000 0.546 410 S N 0.162 115.894 115.700 0.053 0.000 2.632 410 S HA 0.467 4.937 4.470 0.000 0.000 0.267 410 S C 0.486 175.103 174.600 0.028 0.000 1.276 410 S CA 0.069 58.290 58.200 0.036 0.000 0.998 410 S CB 1.416 64.645 63.200 0.047 0.000 0.953 410 S HN 0.438 nan 8.310 nan 0.000 0.547 411 S N 0.687 116.382 115.700 -0.009 0.000 2.422 411 S HA 0.569 5.039 4.470 0.000 0.000 0.283 411 S C 0.352 174.918 174.600 -0.056 0.000 1.163 411 S CA -0.239 57.948 58.200 -0.022 0.000 1.054 411 S CB 0.223 63.403 63.200 -0.033 0.000 0.967 411 S HN 1.366 nan 8.310 nan 0.000 0.499 412 R N 1.561 122.044 120.500 -0.029 0.000 1.455 412 R HA -0.043 4.297 4.340 0.000 0.000 0.066 412 R C 1.246 177.575 176.300 0.048 0.000 0.803 412 R CA 0.533 56.594 56.100 -0.065 0.000 3.484 412 R CB -1.285 28.874 30.300 -0.236 0.000 0.758 412 R HN 0.636 nan 8.270 nan 0.000 0.573 413 A N 1.328 124.222 122.820 0.124 0.000 1.911 413 A HA 0.246 4.567 4.320 0.000 0.000 0.212 413 A C 1.956 179.730 177.584 0.317 0.000 1.189 413 A CA 0.960 53.147 52.037 0.250 0.000 0.639 413 A CB -0.273 18.890 19.000 0.271 0.000 0.839 413 A HN 0.339 nan 8.150 nan 0.000 0.449 414 R N 0.443 121.067 120.500 0.208 0.000 2.189 414 R HA 0.008 4.348 4.340 0.000 0.000 0.223 414 R C 0.141 176.497 176.300 0.094 0.000 1.092 414 R CA 1.069 57.283 56.100 0.190 0.000 0.989 414 R CB -0.142 30.213 30.300 0.092 0.000 0.876 414 R HN 0.405 nan 8.270 nan 0.000 0.457 415 N N 0.938 119.672 118.700 0.055 0.000 2.320 415 N HA -0.016 4.724 4.740 0.000 0.000 0.237 415 N C 0.093 175.566 175.510 -0.061 0.000 1.129 415 N CA -0.068 52.940 53.050 -0.070 0.000 0.854 415 N CB 0.086 38.543 38.487 -0.051 0.000 1.083 415 N HN 0.283 nan 8.380 nan 0.000 0.504 431 E N 0.531 120.735 120.200 0.007 0.000 2.472 431 E HA -0.019 4.332 4.350 0.000 0.000 0.200 431 E C 0.866 177.464 176.600 -0.003 0.000 1.046 431 E CA 0.549 56.951 56.400 0.004 0.000 0.871 431 E CB 0.404 30.110 29.700 0.010 0.000 0.806 431 E HN 0.416 nan 8.360 nan 0.000 0.533 432 G N 0.560 109.357 108.800 -0.004 0.000 3.022 432 G HA2 0.542 4.502 3.960 0.000 0.000 0.284 432 G HA3 0.542 4.502 3.960 0.000 0.000 0.284 432 G C -0.572 174.316 174.900 -0.019 0.000 1.375 432 G CA -0.150 44.938 45.100 -0.019 0.000 0.902 432 G HN 0.085 nan 8.290 nan 0.000 0.538 433 V N -3.124 116.769 119.914 -0.035 0.000 3.145 433 V HA 0.833 4.953 4.120 0.000 0.000 0.311 433 V C -1.494 174.581 176.094 -0.032 0.000 1.238 433 V CA -1.008 61.274 62.300 -0.030 0.000 1.066 433 V CB 2.234 34.043 31.823 -0.023 0.000 1.144 433 V HN 0.603 nan 8.190 nan 0.000 0.465 434 D N 0.818 121.195 120.400 -0.037 0.000 2.481 434 D HA 0.679 5.320 4.640 0.000 0.000 0.246 434 D C -0.342 175.887 176.300 -0.119 0.000 1.109 434 D CA 0.305 54.273 54.000 -0.054 0.000 0.845 434 D CB 1.945 42.690 40.800 -0.092 0.000 1.160 434 D HN 1.096 nan 8.370 nan 0.000 0.534 435 S N 2.347 117.952 115.700 -0.157 0.000 2.971 435 S HA 0.706 5.176 4.470 0.000 0.000 0.320 435 S C -1.128 173.239 174.600 -0.388 0.000 1.111 435 S CA -0.646 57.457 58.200 -0.162 0.000 0.870 435 S CB 1.267 64.489 63.200 0.037 0.000 1.331 435 S HN 0.358 nan 8.310 nan 0.000 0.635 436 Y N 0.016 120.399 120.300 0.138 0.000 2.421 436 Y HA 0.608 5.158 4.550 0.000 0.000 0.339 436 Y C -0.350 175.609 175.900 0.098 0.000 0.996 436 Y CA -1.037 57.139 58.100 0.126 0.000 1.046 436 Y CB 2.272 40.787 38.460 0.091 0.000 1.226 436 Y HN 0.721 nan 8.280 nan 0.000 0.445 437 V N 0.829 120.869 119.914 0.209 0.000 2.581 437 V HA 0.735 4.855 4.120 0.000 0.000 0.303 437 V C -2.743 173.406 176.094 0.091 0.000 1.041 437 V CA -3.074 59.275 62.300 0.082 0.000 0.907 437 V CB 1.791 33.568 31.823 -0.076 0.000 0.994 437 V HN 0.538 nan 8.190 nan 0.000 0.442 438 P HA 0.039 nan 4.420 nan 0.000 0.268 438 P C -0.947 176.404 177.300 0.085 0.000 1.204 438 P CA 0.199 63.345 63.100 0.076 0.000 0.768 438 P CB 0.294 32.019 31.700 0.041 0.000 0.842 439 Y N 3.485 123.794 120.300 0.014 0.000 2.544 439 Y HA 0.235 4.785 4.550 0.000 0.000 0.330 439 Y C 1.013 176.931 175.900 0.030 0.000 1.136 439 Y CA 0.076 58.190 58.100 0.022 0.000 1.417 439 Y CB 0.466 38.947 38.460 0.034 0.000 1.229 439 Y HN 0.519 nan 8.280 nan 0.000 0.532 440 A N 4.323 126.861 122.820 -0.470 0.000 2.382 440 A HA 0.587 4.907 4.320 0.000 0.000 0.228 440 A C 1.183 178.460 177.584 -0.511 0.000 1.217 440 A CA 0.544 52.373 52.037 -0.348 0.000 0.923 440 A CB -0.693 18.263 19.000 -0.072 0.000 0.979 440 A HN 1.619 nan 8.150 nan 0.000 0.515 441 G N 0.035 108.198 108.800 -1.061 0.000 2.445 441 G HA2 -0.092 3.868 3.960 0.000 0.000 0.212 441 G HA3 -0.092 3.868 3.960 0.000 0.000 0.212 441 G C -0.890 173.826 174.900 -0.308 0.000 1.217 441 G CA -0.495 44.222 45.100 -0.638 0.000 1.002 441 G HN 0.275 nan 8.290 nan 0.000 0.574 442 K N 0.550 120.801 120.400 -0.248 0.000 2.218 442 K HA 0.398 4.718 4.320 0.000 0.000 0.276 442 K C 1.622 177.870 176.600 -0.586 0.000 1.022 442 K CA -0.236 55.894 56.287 -0.263 0.000 0.946 442 K CB 1.441 33.846 32.500 -0.159 0.000 1.000 442 K HN 0.605 nan 8.250 nan 0.000 0.468 443 L N 3.129 123.974 121.223 -0.630 0.000 1.989 443 L HA -0.279 4.061 4.340 0.000 0.000 0.211 443 L C 2.507 179.043 176.870 -0.556 0.000 1.071 443 L CA 1.879 56.159 54.840 -0.934 0.000 0.749 443 L CB -0.202 41.691 42.059 -0.278 0.000 0.890 443 L HN 0.710 nan 8.230 nan 0.000 0.431 444 K N -0.203 120.023 120.400 -0.290 0.000 2.015 444 K HA -0.281 4.039 4.320 0.000 0.000 0.216 444 K C 1.742 178.241 176.600 -0.167 0.000 1.052 444 K CA 2.420 58.606 56.287 -0.169 0.000 0.937 444 K CB -0.386 32.046 32.500 -0.113 0.000 0.719 444 K HN 0.495 nan 8.250 nan 0.000 0.446 445 D N 0.383 120.667 120.400 -0.194 0.000 2.104 445 D HA -0.183 4.457 4.640 0.000 0.000 0.194 445 D C 1.836 178.043 176.300 -0.155 0.000 0.994 445 D CA 1.110 55.020 54.000 -0.151 0.000 0.830 445 D CB -0.497 40.215 40.800 -0.147 0.000 0.959 445 D HN 0.370 nan 8.370 nan 0.000 0.452 446 N N 0.701 119.238 118.700 -0.270 0.000 2.058 446 N HA -0.111 4.629 4.740 0.000 0.000 0.191 446 N C 2.191 177.690 175.510 -0.018 0.000 1.037 446 N CA 0.703 53.639 53.050 -0.191 0.000 0.848 446 N CB -0.317 37.927 38.487 -0.404 0.000 1.021 446 N HN 0.040 nan 8.380 nan 0.000 0.422 447 V N 1.958 121.848 119.914 -0.040 0.000 2.332 447 V HA -0.222 3.898 4.120 0.000 0.000 0.248 447 V C 2.462 178.592 176.094 0.061 0.000 1.055 447 V CA 1.642 64.018 62.300 0.127 0.000 1.038 447 V CB -0.541 31.362 31.823 0.134 0.000 0.651 447 V HN 0.389 nan 8.190 nan 0.000 0.450 448 E N 0.042 120.243 120.200 0.002 0.000 2.085 448 E HA -0.253 4.097 4.350 0.000 0.000 0.194 448 E C 2.243 178.847 176.600 0.007 0.000 0.994 448 E CA 1.487 57.887 56.400 -0.001 0.000 0.801 448 E CB -0.211 29.476 29.700 -0.022 0.000 0.743 448 E HN 0.578 nan 8.360 nan 0.000 0.453 449 A N 0.453 123.276 122.820 0.006 0.000 1.877 449 A HA -0.158 4.162 4.320 0.000 0.000 0.216 449 A C 2.395 179.998 177.584 0.033 0.000 1.186 449 A CA 1.823 53.868 52.037 0.014 0.000 0.620 449 A CB -0.607 18.399 19.000 0.010 0.000 0.822 449 A HN 0.278 nan 8.150 nan 0.000 0.443 450 S N -0.020 115.718 115.700 0.063 0.000 2.356 450 S HA -0.096 4.374 4.470 0.000 0.000 0.223 450 S C 1.833 176.441 174.600 0.013 0.000 1.032 450 S CA 1.519 59.750 58.200 0.051 0.000 1.005 450 S CB -0.481 62.763 63.200 0.074 0.000 0.867 450 S HN 0.502 nan 8.310 nan 0.000 0.449 451 L N 1.674 122.907 121.223 0.016 0.000 2.141 451 L HA -0.103 4.237 4.340 0.000 0.000 0.209 451 L C 2.125 178.997 176.870 0.004 0.000 1.094 451 L CA 0.811 55.654 54.840 0.005 0.000 0.763 451 L CB -0.723 41.344 42.059 0.014 0.000 0.908 451 L HN 0.288 nan 8.230 nan 0.000 0.437 452 N N 0.429 119.133 118.700 0.007 0.000 2.166 452 N HA -0.190 4.550 4.740 0.000 0.000 0.186 452 N C 1.789 177.300 175.510 0.003 0.000 1.019 452 N CA 1.125 54.177 53.050 0.003 0.000 0.856 452 N CB -0.077 38.411 38.487 0.002 0.000 0.993 452 N HN 0.336 nan 8.380 nan 0.000 0.426 453 K N 0.857 121.261 120.400 0.007 0.000 2.057 453 K HA -0.035 4.285 4.320 0.000 0.000 0.206 453 K C 1.862 178.467 176.600 0.008 0.000 1.050 453 K CA 0.722 57.015 56.287 0.009 0.000 0.935 453 K CB 0.100 32.610 32.500 0.018 0.000 0.715 453 K HN -0.110 nan 8.250 nan 0.000 0.439 454 V N 1.661 121.576 119.914 0.002 0.000 2.295 454 V HA -0.258 3.862 4.120 0.000 0.000 0.246 454 V C 2.095 178.189 176.094 -0.001 0.000 1.049 454 V CA 1.820 64.118 62.300 -0.002 0.000 1.024 454 V CB -0.378 31.435 31.823 -0.016 0.000 0.648 454 V HN 0.339 nan 8.190 nan 0.000 0.447 455 K N 0.028 120.427 120.400 -0.001 0.000 2.032 455 K HA -0.200 4.120 4.320 0.000 0.000 0.209 455 K C 2.512 179.111 176.600 -0.001 0.000 1.048 455 K CA 1.774 58.060 56.287 -0.002 0.000 0.927 455 K CB -0.453 32.047 32.500 -0.001 0.000 0.712 455 K HN 0.407 nan 8.250 nan 0.000 0.441 456 S N 0.255 115.954 115.700 -0.001 0.000 2.368 456 S HA -0.151 4.319 4.470 0.000 0.000 0.225 456 S C 1.893 176.492 174.600 -0.003 0.000 1.030 456 S CA 1.951 60.149 58.200 -0.003 0.000 0.999 456 S CB -0.348 62.849 63.200 -0.004 0.000 0.844 456 S HN 0.300 nan 8.310 nan 0.000 0.459 457 T N 2.178 116.732 114.554 0.000 0.000 2.821 457 T HA 0.007 4.357 4.350 0.000 0.000 0.267 457 T C 1.848 176.549 174.700 0.002 0.000 1.046 457 T CA 1.503 63.604 62.100 0.002 0.000 1.139 457 T CB -0.306 68.570 68.868 0.012 0.000 0.871 457 T HN 0.390 nan 8.240 nan 0.000 0.454 458 M N 0.487 120.088 119.600 0.002 0.000 2.108 458 M HA -0.123 4.357 4.480 0.000 0.000 0.261 458 M C 2.545 178.845 176.300 -0.000 0.000 1.066 458 M CA 1.252 56.552 55.300 0.001 0.000 1.107 458 M CB -0.627 31.972 32.600 -0.001 0.000 1.356 458 M HN 0.328 nan 8.290 nan 0.000 0.406 459 c N 0.299 118.898 118.600 -0.002 0.000 2.435 459 c HA -0.100 4.470 4.570 0.000 0.000 0.279 459 c C 2.163 176.251 174.090 -0.003 0.000 1.321 459 c CA 0.972 57.300 56.329 -0.002 0.000 1.752 459 c CB -1.582 40.926 42.510 -0.003 0.000 1.959 459 c HN 0.594 nan 8.230 nan 0.000 0.500 460 N N -0.341 118.357 118.700 -0.003 0.000 2.223 460 N HA -0.122 4.618 4.740 0.000 0.000 0.185 460 N C 1.237 176.746 175.510 -0.002 0.000 1.016 460 N CA 1.386 54.433 53.050 -0.004 0.000 0.863 460 N CB -0.152 38.331 38.487 -0.007 0.000 0.983 460 N HN 0.478 nan 8.380 nan 0.000 0.429 461 C N -0.384 118.917 119.300 0.001 0.000 2.626 461 C HA 0.334 4.794 4.460 0.000 0.000 0.266 461 C C 1.560 176.552 174.990 0.003 0.000 1.317 461 C CA 0.189 59.209 59.018 0.003 0.000 1.716 461 C CB -1.160 26.583 27.740 0.006 0.000 1.819 461 C HN 0.650 nan 8.230 nan 0.000 0.578 462 G N 0.683 109.484 108.800 0.001 0.000 2.182 462 G HA2 0.069 4.029 3.960 0.000 0.000 0.248 462 G HA3 0.069 4.029 3.960 0.000 0.000 0.248 462 G C -0.134 174.766 174.900 0.001 0.000 1.042 462 G CA 0.246 45.346 45.100 0.001 0.000 0.775 462 G HN 0.982 nan 8.290 nan 0.000 0.501 463 A N -0.337 122.483 122.820 0.000 0.000 2.343 463 A HA 0.806 5.126 4.320 0.000 0.000 0.316 463 A C 0.775 178.357 177.584 -0.002 0.000 1.104 463 A CA -0.596 51.440 52.037 -0.001 0.000 0.768 463 A CB 1.063 20.063 19.000 -0.000 0.000 1.213 463 A HN 0.486 nan 8.150 nan 0.000 0.456 464 L N 1.417 122.638 121.223 -0.004 0.000 2.554 464 L HA 0.163 4.503 4.340 0.000 0.000 0.225 464 L C 1.109 177.974 176.870 -0.007 0.000 1.104 464 L CA 1.648 56.485 54.840 -0.005 0.000 0.866 464 L CB -0.670 41.385 42.059 -0.006 0.000 1.047 464 L HN 0.957 nan 8.230 nan 0.000 0.468 465 T N -5.307 109.243 114.554 -0.007 0.000 2.864 465 T HA 0.473 4.823 4.350 0.000 0.000 0.299 465 T C 1.266 175.963 174.700 -0.006 0.000 1.166 465 T CA -0.599 61.496 62.100 -0.009 0.000 1.007 465 T CB 1.711 70.570 68.868 -0.015 0.000 1.219 465 T HN -0.091 nan 8.240 nan 0.000 0.506 466 I N 0.805 121.373 120.570 -0.003 0.000 2.226 466 I HA -0.023 4.148 4.170 0.000 0.000 0.245 466 I C -0.842 175.277 176.117 0.003 0.000 1.100 466 I CA 0.910 62.212 61.300 0.004 0.000 1.374 466 I CB -1.115 36.895 38.000 0.015 0.000 1.057 466 I HN 0.515 nan 8.210 nan 0.000 0.413 467 P HA -0.167 nan 4.420 nan 0.000 0.217 467 P C 1.533 178.830 177.300 -0.005 0.000 1.150 467 P CA 1.352 64.444 63.100 -0.013 0.000 0.832 467 P CB -0.008 31.669 31.700 -0.038 0.000 0.787 468 Q N -1.141 118.656 119.800 -0.006 0.000 2.119 468 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 468 Q C 2.049 178.051 176.000 0.002 0.000 0.972 468 Q CA 0.973 56.775 55.803 -0.001 0.000 0.847 468 Q CB -0.743 27.993 28.738 -0.003 0.000 0.903 468 Q HN 0.166 nan 8.270 nan 0.000 0.433 469 L N 1.004 122.228 121.223 0.001 0.000 2.017 469 L HA -0.228 4.112 4.340 0.000 0.000 0.208 469 L C 1.985 178.857 176.870 0.004 0.000 1.073 469 L CA 1.856 56.697 54.840 0.002 0.000 0.745 469 L CB -0.374 41.685 42.059 -0.000 0.000 0.894 469 L HN 0.163 nan 8.230 nan 0.000 0.432 470 Q N -1.409 118.394 119.800 0.005 0.000 2.291 470 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 470 Q C 2.322 178.329 176.000 0.012 0.000 0.976 470 Q CA 1.495 57.302 55.803 0.008 0.000 0.875 470 Q CB -0.191 28.558 28.738 0.018 0.000 0.927 470 Q HN 0.621 nan 8.270 nan 0.000 0.450 471 S N 0.360 116.067 115.700 0.012 0.000 2.404 471 S HA -0.004 4.466 4.470 0.000 0.000 0.223 471 S C 1.572 176.181 174.600 0.014 0.000 1.040 471 S CA 0.526 58.736 58.200 0.016 0.000 0.957 471 S CB 0.233 63.443 63.200 0.016 0.000 0.826 471 S HN 0.193 nan 8.310 nan 0.000 0.491 472 K N 1.191 121.597 120.400 0.011 0.000 2.361 472 K HA 0.356 4.676 4.320 0.000 0.000 0.196 472 K C 0.655 177.262 176.600 0.011 0.000 1.039 472 K CA 0.289 56.582 56.287 0.011 0.000 1.001 472 K CB 0.031 32.536 32.500 0.008 0.000 0.795 472 K HN 0.377 nan 8.250 nan 0.000 0.495 473 A N 2.467 125.293 122.820 0.010 0.000 2.567 473 A HA -0.021 4.299 4.320 0.000 0.000 0.240 473 A C -0.378 177.216 177.584 0.017 0.000 1.053 473 A CA 0.494 52.538 52.037 0.012 0.000 0.755 473 A CB 0.030 19.034 19.000 0.007 0.000 0.978 473 A HN 0.143 nan 8.150 nan 0.000 0.507 474 K N 2.646 123.059 120.400 0.022 0.000 2.367 474 K HA 0.512 4.832 4.320 0.000 0.000 0.263 474 K C -1.160 175.466 176.600 0.043 0.000 1.000 474 K CA 0.077 56.381 56.287 0.028 0.000 0.891 474 K CB 1.214 33.728 32.500 0.023 0.000 1.117 474 K HN 0.658 nan 8.250 nan 0.000 0.443 475 I N 1.668 122.271 120.570 0.056 0.000 2.378 475 I HA 0.252 4.422 4.170 0.000 0.000 0.291 475 I C 0.150 176.353 176.117 0.143 0.000 0.992 475 I CA -0.715 60.644 61.300 0.099 0.000 1.154 475 I CB 2.033 40.075 38.000 0.069 0.000 1.315 475 I HN 0.424 nan 8.210 nan 0.000 0.448 476 T N 6.369 121.024 114.554 0.168 0.000 2.908 476 T HA 0.567 4.917 4.350 0.000 0.000 0.290 476 T C -0.601 174.150 174.700 0.086 0.000 1.034 476 T CA -0.496 61.674 62.100 0.117 0.000 1.010 476 T CB 1.369 70.263 68.868 0.043 0.000 1.068 476 T HN 0.377 nan 8.240 nan 0.000 0.481 477 L N 3.642 124.809 121.223 -0.093 0.000 2.418 477 L HA 0.653 4.993 4.340 0.000 0.000 0.265 477 L C -0.567 176.163 176.870 -0.233 0.000 1.143 477 L CA -0.675 53.915 54.840 -0.417 0.000 0.809 477 L CB 1.501 43.283 42.059 -0.461 0.000 1.124 477 L HN 0.429 nan 8.230 nan 0.000 0.456 478 V N 1.299 121.064 119.914 -0.249 0.000 2.628 478 V HA 0.286 4.407 4.120 0.000 0.000 0.306 478 V C 0.080 176.113 176.094 -0.101 0.000 1.045 478 V CA -0.798 61.429 62.300 -0.120 0.000 0.905 478 V CB 2.013 33.795 31.823 -0.068 0.000 0.997 478 V HN 0.914 nan 8.190 nan 0.000 0.436 479 S N 2.191 117.856 115.700 -0.058 0.000 2.568 479 S HA 0.041 4.511 4.470 0.000 0.000 0.282 479 S C 1.471 176.061 174.600 -0.016 0.000 1.338 479 S CA 0.192 58.372 58.200 -0.034 0.000 1.045 479 S CB 1.016 64.204 63.200 -0.020 0.000 0.873 479 S HN 1.197 nan 8.310 nan 0.000 0.516 480 S N 2.204 117.904 115.700 -0.001 0.000 2.399 480 S HA -0.122 4.348 4.470 0.000 0.000 0.231 480 S C 1.607 176.216 174.600 0.014 0.000 1.022 480 S CA 1.064 59.272 58.200 0.014 0.000 0.983 480 S CB -0.963 62.249 63.200 0.021 0.000 0.803 480 S HN 0.613 nan 8.310 nan 0.000 0.480 481 V N 2.017 121.935 119.914 0.007 0.000 2.307 481 V HA -0.145 3.976 4.120 0.000 0.000 0.245 481 V C 2.892 178.990 176.094 0.006 0.000 1.045 481 V CA 2.048 64.352 62.300 0.007 0.000 1.024 481 V CB -1.209 30.616 31.823 0.003 0.000 0.651 481 V HN 0.560 nan 8.190 nan 0.000 0.449 482 S N 0.151 115.851 115.700 0.000 0.000 2.372 482 S HA -0.222 4.249 4.470 0.000 0.000 0.227 482 S C 1.836 176.440 174.600 0.007 0.000 1.044 482 S CA 2.105 60.304 58.200 -0.003 0.000 1.050 482 S CB -0.414 62.779 63.200 -0.011 0.000 0.901 482 S HN 0.515 nan 8.310 nan 0.000 0.447 483 I N 1.105 121.685 120.570 0.017 0.000 2.133 483 I HA -0.113 4.057 4.170 0.000 0.000 0.238 483 I C 1.911 178.051 176.117 0.038 0.000 1.074 483 I CA 0.968 62.291 61.300 0.038 0.000 1.342 483 I CB -0.564 37.469 38.000 0.056 0.000 1.053 483 I HN 0.117 nan 8.210 nan 0.000 0.404 484 V N 1.878 121.812 119.914 0.032 0.000 3.330 484 V HA -0.184 3.936 4.120 0.000 0.000 0.273 484 V C 0.911 177.018 176.094 0.023 0.000 1.179 484 V CA 0.707 63.026 62.300 0.030 0.000 1.174 484 V CB -2.375 29.463 31.823 0.025 0.000 0.794 484 V HN 0.705 nan 8.190 nan 0.000 0.527 485 E N 0.000 120.210 120.200 0.017 0.000 2.725 485 E HA 0.000 4.350 4.350 0.000 0.000 0.291 485 E CA 0.000 56.406 56.400 0.009 0.000 0.976 485 E CB 0.000 29.705 29.700 0.009 0.000 0.812 485 E HN 0.000 nan 8.360 nan 0.000 0.440