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 1ak5_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKYYNEPCHT FNEYLLIPGL STVDcIPSNV NLSTPLVKFQ KGQQSEINLK DATA SEQUENCE IPLVSAIMQS VSGEKMAIAL AREGGISFIF GSQSIESQAA MVHAVKNFKA DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX HNELVDSQKR YLVGAGINTR DFRERVPALV DATA SEQUENCE EAGADVLCID SSDGFSEWQK ITIGWIREKY GDKVKVGAGN IVDGEGFRYL DATA SEQUENCE ADAGADFIKI GIXXXXXXXX XXXXXXGRGQ ATAVIDVVAE RNKYFEETGI DATA SEQUENCE YIPVCSDGGI VYDYHMTLAL AMGADFIMLG RYFARFEESP TRKVTINGSV DATA SEQUENCE MKEYWGEGSS RXXXXXXXXX XXXXXXXXXX GVDSYVPYAG KLKDNVEASL DATA SEQUENCE NKVKSTMcNC GALTIPQLQS KAKITLVSSV SI 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 0.000 177.372 177.584 -0.353 0.000 1.274 2 A CA 0.000 51.873 52.037 -0.273 0.000 0.836 2 A CB 0.000 18.734 19.000 -0.443 0.000 0.831 3 K N 1.575 121.720 120.400 -0.425 0.000 2.358 3 K HA 0.367 nan 4.320 nan 0.000 0.260 3 K C -1.459 174.851 176.600 -0.483 0.000 0.956 3 K CA -0.340 55.740 56.287 -0.344 0.000 0.834 3 K CB 0.529 32.884 32.500 -0.241 0.000 1.102 3 K HN 0.020 8.029 8.250 -0.401 0.000 0.431 4 Y N 2.116 122.326 120.300 -0.150 0.000 2.457 4 Y HA 0.128 nan 4.550 nan 0.000 0.333 4 Y C -0.204 175.566 175.900 -0.217 0.000 1.119 4 Y CA -0.778 57.280 58.100 -0.069 0.000 1.143 4 Y CB 1.550 40.003 38.460 -0.012 0.000 1.230 4 Y HN 0.110 8.362 8.280 -0.047 0.000 0.469 5 Y N 0.228 120.628 120.300 0.167 0.000 2.364 5 Y HA 0.160 nan 4.550 nan 0.000 0.340 5 Y C -0.006 175.938 175.900 0.074 0.000 0.975 5 Y CA -0.462 57.690 58.100 0.087 0.000 1.089 5 Y CB 1.173 39.660 38.460 0.046 0.000 1.192 5 Y HN 0.163 8.764 8.280 0.534 0.000 0.454 6 N N 2.474 121.278 118.700 0.173 0.000 2.025 6 N HA -0.220 nan 4.740 nan 0.000 0.194 6 N C 0.165 175.735 175.510 0.099 0.000 1.069 6 N CA 1.219 54.334 53.050 0.108 0.000 0.855 6 N CB 0.142 38.674 38.487 0.076 0.000 1.054 6 N HN 0.308 8.777 8.380 0.148 0.000 0.427 7 E N 1.624 121.885 120.200 0.102 0.000 2.373 7 E HA 0.170 nan 4.350 nan 0.000 0.267 7 E C -1.680 174.931 176.600 0.019 0.000 1.032 7 E CA -1.555 54.891 56.400 0.077 0.000 0.889 7 E CB 0.393 30.161 29.700 0.114 0.000 0.984 7 E HN -0.009 8.422 8.360 0.118 0.000 0.425 8 P HA 0.208 nan 4.420 nan 0.000 0.276 8 P C -1.717 175.348 177.300 -0.392 0.000 1.252 8 P CA -0.758 62.234 63.100 -0.180 0.000 0.802 8 P CB 0.857 32.449 31.700 -0.180 0.000 1.035 9 C N -3.772 115.326 119.300 -0.336 0.000 2.466 9 C HA 0.315 nan 4.460 nan 0.000 0.379 9 C C -0.273 174.442 174.990 -0.459 0.000 1.251 9 C CA -1.744 57.072 59.018 -0.337 0.000 2.263 9 C CB 0.555 28.176 27.740 -0.197 0.000 2.511 9 C HN 0.176 8.264 8.230 -0.237 0.000 0.573 10 H N 1.271 120.333 119.070 -0.013 0.000 2.616 10 H HA 0.652 nan 4.556 nan 0.000 0.353 10 H C -0.349 174.957 175.328 -0.036 0.000 1.170 10 H CA -1.051 54.995 56.048 -0.003 0.000 1.212 10 H CB 2.979 32.764 29.762 0.038 0.000 1.653 10 H HN 0.735 9.006 8.280 -0.016 0.000 0.537 11 T N -3.303 111.299 114.554 0.082 0.000 2.897 11 T HA 0.375 nan 4.350 nan 0.000 0.278 11 T C 1.424 176.144 174.700 0.034 0.000 0.981 11 T CA -2.318 59.741 62.100 -0.069 0.000 0.973 11 T CB 1.868 70.717 68.868 -0.033 0.000 1.092 11 T HN 0.155 8.800 8.240 0.117 -0.335 0.543 12 F N -0.198 119.734 119.950 -0.030 0.000 2.408 12 F HA -0.214 nan 4.527 nan 0.000 0.300 12 F C 1.588 177.331 175.800 -0.094 0.000 1.090 12 F CA 2.389 60.298 58.000 -0.151 0.000 1.427 12 F CB -0.556 38.092 39.000 -0.587 0.000 1.070 12 F HN 0.538 8.659 8.300 -0.299 0.000 0.549 13 N N -1.564 117.222 118.700 0.143 0.000 2.494 13 N HA -0.143 nan 4.740 nan 0.000 0.182 13 N C 0.291 175.912 175.510 0.184 0.000 1.076 13 N CA 2.078 55.280 53.050 0.253 0.000 0.908 13 N CB -0.056 38.574 38.487 0.239 0.000 0.967 13 N HN -0.248 8.137 8.380 0.095 0.052 0.449 14 E N -2.241 118.022 120.200 0.105 0.000 2.444 14 E HA 0.040 nan 4.350 nan 0.000 0.191 14 E C -1.363 175.054 176.600 -0.306 0.000 1.041 14 E CA 0.128 56.461 56.400 -0.112 0.000 0.883 14 E CB 0.317 29.881 29.700 -0.227 0.000 1.024 14 E HN -0.608 7.796 8.360 0.160 0.052 0.470 15 Y N -1.867 118.498 120.300 0.109 0.000 2.562 15 Y HA 0.666 nan 4.550 nan 0.000 0.343 15 Y C -0.922 175.100 175.900 0.203 0.000 1.025 15 Y CA -0.893 57.276 58.100 0.114 0.000 1.082 15 Y CB 3.639 42.167 38.460 0.113 0.000 1.264 15 Y HN -0.821 7.580 8.280 0.326 0.075 0.478 16 L N -0.376 121.060 121.223 0.355 0.000 2.472 16 L HA 0.557 nan 4.340 nan 0.000 0.260 16 L C -1.874 175.153 176.870 0.263 0.000 0.963 16 L CA -0.722 54.324 54.840 0.343 0.000 0.829 16 L CB 5.009 47.187 42.059 0.199 0.000 1.348 16 L HN 0.665 9.097 8.230 0.337 0.000 0.408 17 L N 2.844 124.236 121.223 0.282 0.000 2.292 17 L HA 0.473 nan 4.340 nan 0.000 0.284 17 L C -0.508 176.444 176.870 0.136 0.000 1.065 17 L CA 0.054 54.982 54.840 0.146 0.000 0.806 17 L CB 1.114 43.217 42.059 0.073 0.000 1.175 17 L HN 0.572 9.095 8.230 0.488 0.000 0.431 18 I N 4.455 125.078 120.570 0.088 0.000 2.331 18 I HA 0.230 nan 4.170 nan 0.000 0.292 18 I C -1.758 174.390 176.117 0.052 0.000 0.998 18 I CA -2.666 58.674 61.300 0.066 0.000 1.267 18 I CB 0.907 38.938 38.000 0.052 0.000 1.386 18 I HN 0.534 8.790 8.210 0.076 0.000 0.476 19 P HA -0.043 nan 4.420 nan 0.000 0.267 19 P C -1.427 175.889 177.300 0.025 0.000 1.200 19 P CA 0.150 63.272 63.100 0.036 0.000 0.772 19 P CB 0.441 32.160 31.700 0.032 0.000 0.855 20 G N -0.825 107.987 108.800 0.020 0.000 3.016 20 G HA2 0.237 nan 3.960 nan 0.000 0.270 20 G HA3 0.237 nan 3.960 nan 0.000 0.270 20 G C -1.911 172.997 174.900 0.012 0.000 1.352 20 G CA -1.707 43.402 45.100 0.015 0.000 1.060 20 G HN -0.012 8.290 8.290 0.020 0.000 0.538 21 L N -0.790 120.439 121.223 0.010 0.000 2.361 21 L HA 0.064 nan 4.340 nan 0.000 0.278 21 L C -0.282 176.592 176.870 0.007 0.000 1.113 21 L CA -0.105 54.739 54.840 0.008 0.000 0.849 21 L CB 0.744 42.807 42.059 0.007 0.000 1.155 21 L HN 0.119 8.355 8.230 0.009 0.000 0.452 22 S N 7.027 122.730 115.700 0.006 0.000 2.475 22 S HA 0.182 nan 4.470 nan 0.000 0.281 22 S C -0.618 173.984 174.600 0.003 0.000 1.198 22 S CA -0.235 57.968 58.200 0.005 0.000 1.063 22 S CB 0.775 63.978 63.200 0.006 0.000 0.972 22 S HN 0.296 8.611 8.310 0.007 0.000 0.486 23 T N 1.281 115.836 114.554 0.002 0.000 2.902 23 T HA 0.298 nan 4.350 nan 0.000 0.280 23 T C 1.579 176.279 174.700 0.001 0.000 0.992 23 T CA -1.295 60.806 62.100 0.001 0.000 1.015 23 T CB 1.015 69.883 68.868 0.001 0.000 1.044 23 T HN 0.091 8.332 8.240 0.002 0.000 0.520 24 V N -3.078 116.836 119.914 0.000 0.000 2.594 24 V HA -0.183 nan 4.120 nan 0.000 0.253 24 V C 0.198 176.291 176.094 -0.001 0.000 1.069 24 V CA 2.107 64.407 62.300 -0.000 0.000 1.082 24 V CB -1.166 30.657 31.823 -0.000 0.000 0.680 24 V HN 0.441 8.632 8.190 0.000 0.000 0.469 25 D N -4.030 116.369 120.400 -0.001 0.000 2.349 25 D HA -0.063 nan 4.640 nan 0.000 0.224 25 D C -0.644 175.654 176.300 -0.003 0.000 1.029 25 D CA -0.147 53.852 54.000 -0.002 0.000 0.879 25 D CB -0.242 40.556 40.800 -0.002 0.000 0.906 25 D HN 0.236 8.569 8.370 -0.001 0.036 0.528 26 c N 1.579 120.178 118.600 -0.002 0.000 2.168 26 c HA 0.196 nan 4.570 nan 0.000 0.333 26 c C -1.237 172.852 174.090 -0.002 0.000 1.106 26 c CA -0.257 56.071 56.329 -0.002 0.000 1.574 26 c CB -1.256 41.253 42.510 -0.001 0.000 2.055 26 c HN -0.447 7.616 8.230 -0.001 0.166 0.473 27 I N 2.383 122.952 120.570 -0.003 0.000 2.647 27 I HA 0.540 nan 4.170 nan 0.000 0.295 27 I C -2.134 173.981 176.117 -0.004 0.000 1.078 27 I CA -3.941 57.357 61.300 -0.003 0.000 1.048 27 I CB 1.775 39.773 38.000 -0.004 0.000 1.239 27 I HN -0.456 7.752 8.210 -0.004 0.000 0.421 28 P HA -0.265 nan 4.420 nan 0.000 0.217 28 P C 0.804 178.100 177.300 -0.007 0.000 1.158 28 P CA 3.297 66.394 63.100 -0.005 0.000 0.887 28 P CB -0.388 31.309 31.700 -0.004 0.000 0.792 29 S N -5.415 110.280 115.700 -0.007 0.000 2.419 29 S HA -0.314 nan 4.470 nan 0.000 0.235 29 S C 0.945 175.541 174.600 -0.008 0.000 1.019 29 S CA 2.197 60.392 58.200 -0.008 0.000 0.982 29 S CB -0.543 62.652 63.200 -0.008 0.000 0.789 29 S HN 0.036 8.335 8.310 -0.007 0.007 0.490 30 N N -0.573 118.123 118.700 -0.007 0.000 2.412 30 N HA 0.070 nan 4.740 nan 0.000 0.184 30 N C -0.327 175.178 175.510 -0.008 0.000 1.101 30 N CA 0.212 53.257 53.050 -0.007 0.000 0.881 30 N CB 0.726 39.209 38.487 -0.006 0.000 0.969 30 N HN -0.220 7.998 8.380 -0.006 0.158 0.459 31 V N 0.629 120.538 119.914 -0.008 0.000 2.572 31 V HA -0.118 nan 4.120 nan 0.000 0.291 31 V C -0.604 175.484 176.094 -0.010 0.000 1.039 31 V CA 0.420 62.714 62.300 -0.009 0.000 1.055 31 V CB -0.353 31.465 31.823 -0.009 0.000 0.969 31 V HN -0.500 7.515 8.190 -0.008 0.170 0.482 32 N N 7.615 126.308 118.700 -0.012 0.000 2.425 32 N HA 0.140 nan 4.740 nan 0.000 0.268 32 N C -0.930 174.573 175.510 -0.012 0.000 0.991 32 N CA -0.496 52.546 53.050 -0.013 0.000 0.931 32 N CB 2.022 40.499 38.487 -0.016 0.000 1.130 32 N HN 0.550 8.923 8.380 -0.012 0.000 0.493 33 L N 4.159 125.376 121.223 -0.009 0.000 2.791 33 L HA 0.124 nan 4.340 nan 0.000 0.239 33 L C -0.979 175.889 176.870 -0.003 0.000 1.203 33 L CA -1.640 53.197 54.840 -0.005 0.000 1.002 33 L CB -0.261 41.798 42.059 -0.001 0.000 1.295 33 L HN 0.324 8.549 8.230 -0.009 0.000 0.504 34 S N 0.066 115.759 115.700 -0.012 0.000 2.564 34 S HA 0.089 nan 4.470 nan 0.000 0.278 34 S C -0.263 174.332 174.600 -0.009 0.000 1.333 34 S CA 0.992 59.181 58.200 -0.018 0.000 1.048 34 S CB 1.189 64.370 63.200 -0.031 0.000 0.900 34 S HN -0.850 7.555 8.310 -0.015 -0.104 0.505 35 T N -1.230 113.321 114.554 -0.005 0.000 2.894 35 T HA 0.541 nan 4.350 nan 0.000 0.309 35 T C -2.816 171.899 174.700 0.024 0.000 1.208 35 T CA -2.560 59.562 62.100 0.037 0.000 1.016 35 T CB 1.863 70.799 68.868 0.113 0.000 1.192 35 T HN 0.038 8.263 8.240 -0.025 0.000 0.491 36 P HA 0.493 nan 4.420 nan 0.000 0.279 36 P C -1.291 176.088 177.300 0.132 0.000 1.239 36 P CA -0.614 62.562 63.100 0.126 0.000 0.789 36 P CB 1.069 32.952 31.700 0.304 0.000 0.933 37 L N 3.124 124.352 121.223 0.008 0.000 2.357 37 L HA 0.236 nan 4.340 nan 0.000 0.211 37 L C -0.766 176.188 176.870 0.140 0.000 1.075 37 L CA 0.211 54.952 54.840 -0.165 0.000 0.830 37 L CB 1.632 43.501 42.059 -0.317 0.000 0.996 37 L HN 0.425 8.663 8.230 0.013 0.000 0.467 38 V N -7.571 112.493 119.914 0.251 0.000 2.864 38 V HA 0.391 nan 4.120 nan 0.000 0.314 38 V C -1.379 174.957 176.094 0.404 0.000 1.073 38 V CA -3.579 58.930 62.300 0.348 0.000 0.956 38 V CB 2.753 34.742 31.823 0.276 0.000 1.023 38 V HN -0.717 7.599 8.190 0.210 0.000 0.435 39 K N 2.408 123.002 120.400 0.324 0.000 2.440 39 K HA 0.177 nan 4.320 nan 0.000 0.270 39 K C -0.726 176.066 176.600 0.319 0.000 0.980 39 K CA 1.395 57.824 56.287 0.237 0.000 0.953 39 K CB 0.264 32.840 32.500 0.127 0.000 0.925 39 K HN 0.188 8.512 8.250 0.291 0.101 0.497 40 F N -1.431 118.656 119.950 0.228 0.000 2.711 40 F HA 0.408 nan 4.527 nan 0.000 0.313 40 F C -2.566 173.375 175.800 0.236 0.000 1.141 40 F CA -1.738 56.373 58.000 0.185 0.000 0.941 40 F CB 2.237 41.322 39.000 0.141 0.000 1.349 40 F HN -0.163 7.904 8.300 -0.387 0.000 0.464 41 Q N -2.102 117.907 119.800 0.349 0.000 2.195 41 Q HA 0.449 nan 4.340 nan 0.000 0.250 41 Q C -0.256 175.987 176.000 0.405 0.000 0.988 41 Q CA -2.150 53.818 55.803 0.276 0.000 0.911 41 Q CB 2.195 31.041 28.738 0.180 0.000 1.258 41 Q HN 0.102 8.619 8.270 0.411 0.000 0.475 42 K N 0.934 121.544 120.400 0.350 0.000 2.504 42 K HA -0.460 nan 4.320 nan 0.000 0.278 42 K C 0.695 177.439 176.600 0.241 0.000 1.025 42 K CA 2.098 58.594 56.287 0.348 0.000 1.093 42 K CB -0.129 32.476 32.500 0.175 0.000 0.873 42 K HN 0.259 8.669 8.250 0.265 0.000 0.483 43 G N 3.663 112.605 108.800 0.237 0.000 2.195 43 G HA2 -0.279 nan 3.960 nan 0.000 0.224 43 G HA3 -0.279 nan 3.960 nan 0.000 0.224 43 G C -1.053 173.917 174.900 0.117 0.000 0.990 43 G CA -0.237 44.948 45.100 0.142 0.000 0.639 43 G HN 0.328 8.792 8.290 0.291 0.000 0.514 44 Q N -0.974 118.932 119.800 0.176 0.000 2.418 44 Q HA 0.252 nan 4.340 nan 0.000 0.276 44 Q C -1.649 174.258 176.000 -0.156 0.000 1.081 44 Q CA -1.172 54.678 55.803 0.077 0.000 0.864 44 Q CB 2.940 31.771 28.738 0.154 0.000 1.384 44 Q HN -0.254 8.147 8.270 0.313 0.058 0.467 45 Q N -0.107 119.530 119.800 -0.272 0.000 2.248 45 Q HA 0.346 nan 4.340 nan 0.000 0.263 45 Q C -1.398 174.277 176.000 -0.541 0.000 1.007 45 Q CA -1.236 54.246 55.803 -0.535 0.000 0.877 45 Q CB 2.164 30.734 28.738 -0.279 0.000 1.315 45 Q HN 0.060 8.250 8.270 -0.134 0.000 0.454 46 S N 0.044 115.345 115.700 -0.665 0.000 2.576 46 S HA -0.041 nan 4.470 nan 0.000 0.276 46 S C 0.621 175.184 174.600 -0.062 0.000 1.339 46 S CA -0.191 57.901 58.200 -0.179 0.000 1.039 46 S CB 0.868 64.064 63.200 -0.007 0.000 0.902 46 S HN 0.293 8.126 8.310 -0.797 0.000 0.516 47 E N 4.900 125.124 120.200 0.041 0.000 2.204 47 E HA -0.181 nan 4.350 nan 0.000 0.195 47 E C -0.381 176.222 176.600 0.005 0.000 0.990 47 E CA 2.299 58.714 56.400 0.025 0.000 0.821 47 E CB 0.353 30.088 29.700 0.058 0.000 0.750 47 E HN 0.410 8.840 8.360 0.117 0.000 0.477 48 I N -0.713 119.865 120.570 0.013 0.000 2.447 48 I HA 0.074 nan 4.170 nan 0.000 0.287 48 I C -2.167 173.925 176.117 -0.041 0.000 1.023 48 I CA -0.932 60.357 61.300 -0.018 0.000 1.083 48 I CB 2.299 40.290 38.000 -0.014 0.000 1.245 48 I HN -0.874 7.338 8.210 0.047 0.026 0.434 49 N N 5.835 124.497 118.700 -0.064 0.000 2.296 49 N HA 0.591 nan 4.740 nan 0.000 0.294 49 N C -1.173 174.284 175.510 -0.088 0.000 1.033 49 N CA -0.739 52.266 53.050 -0.075 0.000 0.839 49 N CB 3.223 41.665 38.487 -0.075 0.000 1.395 49 N HN 0.112 8.456 8.380 -0.060 0.000 0.479 50 L N 1.493 122.649 121.223 -0.112 0.000 2.418 50 L HA 0.209 nan 4.340 nan 0.000 0.265 50 L C 0.040 176.874 176.870 -0.061 0.000 1.143 50 L CA -0.156 54.617 54.840 -0.112 0.000 0.809 50 L CB 0.601 42.558 42.059 -0.169 0.000 1.124 50 L HN 0.937 9.001 8.230 -0.120 0.094 0.456 51 K N 1.033 121.407 120.400 -0.042 0.000 2.262 51 K HA -0.027 nan 4.320 nan 0.000 0.200 51 K C -0.377 176.217 176.600 -0.009 0.000 1.049 51 K CA 1.580 57.856 56.287 -0.019 0.000 0.979 51 K CB 0.755 33.252 32.500 -0.005 0.000 0.773 51 K HN 0.315 8.537 8.250 -0.047 0.000 0.474 52 I N -7.790 112.776 120.570 -0.007 0.000 2.647 52 I HA 0.553 nan 4.170 nan 0.000 0.295 52 I C -1.897 174.234 176.117 0.023 0.000 1.078 52 I CA -3.722 57.586 61.300 0.014 0.000 1.048 52 I CB 2.441 40.460 38.000 0.032 0.000 1.239 52 I HN -0.687 7.511 8.210 -0.020 0.000 0.421 53 P HA 0.132 nan 4.420 nan 0.000 0.259 53 P C -1.982 175.405 177.300 0.145 0.000 1.480 53 P CA -0.046 63.114 63.100 0.101 0.000 0.842 53 P CB -1.783 29.971 31.700 0.090 0.000 1.513 54 L N -1.102 120.200 121.223 0.132 0.000 2.341 54 L HA 0.808 nan 4.340 nan 0.000 0.278 54 L C -1.663 175.335 176.870 0.213 0.000 1.005 54 L CA -1.158 53.810 54.840 0.213 0.000 0.818 54 L CB 2.471 44.698 42.059 0.279 0.000 1.259 54 L HN -0.674 7.517 8.230 0.094 0.096 0.418 55 V N -1.860 118.218 119.914 0.273 0.000 2.789 55 V HA 0.817 nan 4.120 nan 0.000 0.311 55 V C -1.798 174.399 176.094 0.171 0.000 1.073 55 V CA -2.941 59.467 62.300 0.179 0.000 0.921 55 V CB 3.489 35.492 31.823 0.300 0.000 1.009 55 V HN 0.745 9.136 8.190 0.335 0.000 0.426 56 S N 2.942 118.581 115.700 -0.102 0.000 2.562 56 S HA 0.449 nan 4.470 nan 0.000 0.275 56 S C 0.182 174.872 174.600 0.150 0.000 1.281 56 S CA -1.792 56.313 58.200 -0.158 0.000 1.045 56 S CB 1.307 64.173 63.200 -0.556 0.000 0.962 56 S HN -0.185 8.034 8.310 -0.151 0.000 0.503 57 A N 2.656 125.594 122.820 0.197 0.000 2.507 57 A HA 0.042 nan 4.320 nan 0.000 0.235 57 A C -0.586 177.098 177.584 0.167 0.000 1.070 57 A CA 0.023 52.166 52.037 0.177 0.000 0.768 57 A CB 0.562 19.659 19.000 0.161 0.000 1.011 57 A HN 0.332 8.638 8.150 0.260 0.000 0.502 58 I N 0.334 120.994 120.570 0.150 0.000 2.270 58 I HA -0.122 nan 4.170 nan 0.000 0.294 58 I C -1.168 175.032 176.117 0.139 0.000 1.164 58 I CA -0.072 61.337 61.300 0.182 0.000 1.680 58 I CB -2.086 35.997 38.000 0.139 0.000 1.494 58 I HN 0.426 8.703 8.210 0.112 0.000 0.767 59 M N 1.585 121.242 119.600 0.096 0.000 2.619 59 M HA 0.305 nan 4.480 nan 0.000 0.297 59 M C -0.158 175.953 176.300 -0.315 0.000 1.229 59 M CA -1.236 54.010 55.300 -0.091 0.000 0.860 59 M CB 3.825 36.317 32.600 -0.180 0.000 1.741 59 M HN -0.282 8.042 8.290 0.131 0.045 0.462 60 Q N 2.281 121.689 119.800 -0.654 0.000 2.119 60 Q HA -0.245 nan 4.340 nan 0.000 0.201 60 Q C 1.243 176.744 176.000 -0.831 0.000 0.972 60 Q CA 3.166 58.271 55.803 -1.164 0.000 0.847 60 Q CB 0.153 28.524 28.738 -0.612 0.000 0.903 60 Q HN 0.736 9.056 8.270 -0.500 -0.350 0.433 61 S N -4.660 110.462 115.700 -0.964 0.000 2.603 61 S HA -0.020 nan 4.470 nan 0.000 0.220 61 S C -0.186 174.192 174.600 -0.369 0.000 0.967 61 S CA 1.174 58.825 58.200 -0.916 0.000 0.920 61 S CB 0.152 62.483 63.200 -1.449 0.000 0.773 61 S HN 0.046 7.719 8.310 -1.061 0.000 0.529 62 V N -1.556 118.221 119.914 -0.228 0.000 3.141 62 V HA 0.273 nan 4.120 nan 0.000 0.225 62 V C -1.305 174.811 176.094 0.036 0.000 1.352 62 V CA 0.851 63.134 62.300 -0.029 0.000 1.316 62 V CB 1.414 33.278 31.823 0.068 0.000 1.126 62 V HN -0.676 7.153 8.190 -0.300 0.181 0.493 63 S N 3.252 119.007 115.700 0.092 0.000 3.170 63 S HA 0.232 nan 4.470 nan 0.000 0.257 63 S C -1.101 173.676 174.600 0.296 0.000 1.284 63 S CA -0.047 58.251 58.200 0.164 0.000 0.973 63 S CB -0.783 62.524 63.200 0.178 0.000 1.330 63 S HN -0.064 8.289 8.310 0.073 0.000 0.493 64 G N 1.898 110.815 108.800 0.195 0.000 2.887 64 G HA2 0.427 nan 3.960 nan 0.000 0.277 64 G HA3 0.427 nan 3.960 nan 0.000 0.277 64 G C -0.892 174.047 174.900 0.065 0.000 1.346 64 G CA -1.753 43.472 45.100 0.209 0.000 1.058 64 G HN -0.729 7.630 8.290 0.116 0.000 0.535 65 E N -0.679 119.548 120.200 0.044 0.000 2.106 65 E HA -0.352 nan 4.350 nan 0.000 0.192 65 E C 1.992 178.552 176.600 -0.067 0.000 0.984 65 E CA 3.222 59.613 56.400 -0.015 0.000 0.806 65 E CB -0.578 29.128 29.700 0.010 0.000 0.750 65 E HN 0.485 8.894 8.360 0.081 0.000 0.458 66 K N -0.554 119.829 120.400 -0.029 0.000 2.097 66 K HA -0.205 nan 4.320 nan 0.000 0.205 66 K C 2.361 178.911 176.600 -0.083 0.000 1.050 66 K CA 2.399 58.648 56.287 -0.064 0.000 0.938 66 K CB -1.382 31.121 32.500 0.005 0.000 0.718 66 K HN 0.007 8.271 8.250 0.022 0.000 0.442 67 M N -0.032 119.548 119.600 -0.034 0.000 2.132 67 M HA -0.269 nan 4.480 nan 0.000 0.263 67 M C 1.415 177.638 176.300 -0.130 0.000 1.065 67 M CA 2.158 57.434 55.300 -0.041 0.000 1.122 67 M CB -0.819 31.778 32.600 -0.004 0.000 1.365 67 M HN -0.241 8.050 8.290 0.003 0.000 0.411 68 A N -0.504 122.233 122.820 -0.139 0.000 1.908 68 A HA -0.314 nan 4.320 nan 0.000 0.218 68 A C 2.193 179.606 177.584 -0.286 0.000 1.181 68 A CA 3.128 55.051 52.037 -0.190 0.000 0.627 68 A CB -1.006 17.905 19.000 -0.148 0.000 0.818 68 A HN -0.053 8.041 8.150 -0.093 0.000 0.445 69 I N -1.729 118.632 120.570 -0.348 0.000 2.202 69 I HA -0.529 nan 4.170 nan 0.000 0.242 69 I C 1.763 177.538 176.117 -0.571 0.000 1.091 69 I CA 3.957 64.901 61.300 -0.593 0.000 1.368 69 I CB -0.098 37.477 38.000 -0.708 0.000 1.058 69 I HN -0.329 7.712 8.210 -0.281 0.000 0.410 70 A N -0.475 122.144 122.820 -0.336 0.000 1.933 70 A HA -0.229 nan 4.320 nan 0.000 0.218 70 A C 2.050 179.526 177.584 -0.180 0.000 1.175 70 A CA 3.042 54.949 52.037 -0.217 0.000 0.628 70 A CB -0.527 18.405 19.000 -0.113 0.000 0.814 70 A HN -0.321 7.662 8.150 -0.278 0.000 0.444 71 L N -1.999 119.113 121.223 -0.185 0.000 2.095 71 L HA -0.209 nan 4.340 nan 0.000 0.204 71 L C 1.661 178.431 176.870 -0.167 0.000 1.080 71 L CA 2.018 56.773 54.840 -0.141 0.000 0.759 71 L CB -0.536 41.404 42.059 -0.199 0.000 0.914 71 L HN 0.021 8.127 8.230 -0.207 0.000 0.439 72 A N -0.785 121.874 122.820 -0.268 0.000 1.933 72 A HA -0.354 nan 4.320 nan 0.000 0.218 72 A C 2.217 179.675 177.584 -0.210 0.000 1.175 72 A CA 3.155 55.041 52.037 -0.252 0.000 0.628 72 A CB -0.832 17.971 19.000 -0.327 0.000 0.814 72 A HN 0.009 7.964 8.150 -0.324 0.000 0.444 73 R N -2.970 117.340 120.500 -0.317 0.000 2.152 73 R HA -0.320 nan 4.340 nan 0.000 0.232 73 R C 1.984 178.366 176.300 0.137 0.000 1.117 73 R CA 3.396 59.461 56.100 -0.059 0.000 0.981 73 R CB -0.035 30.251 30.300 -0.024 0.000 0.870 73 R HN -0.233 7.753 8.270 -0.461 0.008 0.451 74 E N -3.865 116.347 120.200 0.021 0.000 2.474 74 E HA -0.014 nan 4.350 nan 0.000 0.194 74 E C 0.536 177.152 176.600 0.026 0.000 1.041 74 E CA -0.192 56.222 56.400 0.023 0.000 0.874 74 E CB -0.078 29.624 29.700 0.003 0.000 0.914 74 E HN -0.601 7.581 8.360 -0.045 0.151 0.498 75 G N -1.807 107.001 108.800 0.013 0.000 2.192 75 G HA2 -0.256 nan 3.960 nan 0.000 0.193 75 G HA3 -0.256 nan 3.960 nan 0.000 0.193 75 G C -0.719 174.163 174.900 -0.030 0.000 0.999 75 G CA -0.107 44.994 45.100 0.001 0.000 0.659 75 G HN -0.259 7.852 8.290 -0.005 0.176 0.503 76 G N -0.707 108.069 108.800 -0.040 0.000 2.671 76 G HA2 0.882 nan 3.960 nan 0.000 0.275 76 G HA3 0.882 nan 3.960 nan 0.000 0.275 76 G C -1.970 172.851 174.900 -0.131 0.000 1.368 76 G CA -2.064 42.998 45.100 -0.063 0.000 1.044 76 G HN -0.316 7.952 8.290 -0.036 0.000 0.543 77 I N -1.323 119.146 120.570 -0.169 0.000 2.827 77 I HA 0.226 nan 4.170 nan 0.000 0.298 77 I C -2.408 173.544 176.117 -0.275 0.000 1.235 77 I CA -1.320 59.827 61.300 -0.255 0.000 1.021 77 I CB 3.519 41.317 38.000 -0.337 0.000 1.259 77 I HN -0.516 7.615 8.210 -0.131 0.000 0.427 78 S N 4.565 120.076 115.700 -0.316 0.000 2.578 78 S HA 0.520 nan 4.470 nan 0.000 0.301 78 S C -1.649 172.760 174.600 -0.320 0.000 1.091 78 S CA -1.184 56.880 58.200 -0.227 0.000 1.032 78 S CB 2.103 65.198 63.200 -0.175 0.000 1.064 78 S HN 0.585 8.706 8.310 -0.316 0.000 0.508 79 F N 2.697 122.645 119.950 -0.003 0.000 2.307 79 F HA 0.188 nan 4.527 nan 0.000 0.369 79 F C -0.836 174.993 175.800 0.047 0.000 1.076 79 F CA -0.714 57.310 58.000 0.039 0.000 1.149 79 F CB 0.708 39.763 39.000 0.091 0.000 1.410 79 F HN -0.441 8.005 8.300 0.243 0.000 0.481 80 I N 3.097 123.721 120.570 0.090 0.000 2.906 80 I HA -0.275 nan 4.170 nan 0.000 0.302 80 I C -0.049 176.093 176.117 0.042 0.000 1.220 80 I CA 0.304 61.613 61.300 0.015 0.000 1.441 80 I CB -0.094 37.834 38.000 -0.121 0.000 1.336 80 I HN 0.143 8.354 8.210 0.002 0.000 0.565 81 F N 5.994 125.988 119.950 0.074 0.000 2.563 81 F HA 0.001 nan 4.527 nan 0.000 0.363 81 F C -0.376 175.465 175.800 0.068 0.000 1.123 81 F CA -0.255 57.787 58.000 0.069 0.000 1.307 81 F CB -0.206 38.822 39.000 0.046 0.000 1.115 81 F HN -0.446 8.051 8.300 0.328 0.000 0.592 82 G N -1.203 107.696 108.800 0.166 0.000 3.189 82 G HA2 -0.022 nan 3.960 nan 0.000 0.225 82 G HA3 -0.022 nan 3.960 nan 0.000 0.225 82 G C 0.159 175.145 174.900 0.145 0.000 1.159 82 G CA -0.602 44.548 45.100 0.084 0.000 0.763 82 G HN 0.553 8.977 8.290 0.223 0.000 0.549 83 S N -0.127 115.751 115.700 0.296 0.000 3.324 83 S HA -0.027 nan 4.470 nan 0.000 0.229 83 S C -0.559 174.225 174.600 0.307 0.000 1.417 83 S CA -0.783 57.571 58.200 0.257 0.000 1.211 83 S CB -1.653 61.683 63.200 0.227 0.000 1.157 83 S HN -0.104 8.417 8.310 0.461 0.066 0.491 84 Q N -1.742 118.181 119.800 0.205 0.000 2.737 84 Q HA 0.253 nan 4.340 nan 0.000 0.307 84 Q C -0.837 175.203 176.000 0.066 0.000 0.905 84 Q CA -1.923 53.978 55.803 0.164 0.000 0.753 84 Q CB 2.156 31.004 28.738 0.183 0.000 1.463 84 Q HN -0.438 7.824 8.270 0.134 0.089 0.455 85 S N -1.062 114.665 115.700 0.046 0.000 2.584 85 S HA 0.016 nan 4.470 nan 0.000 0.270 85 S C 1.183 175.784 174.600 0.001 0.000 1.346 85 S CA 0.037 58.249 58.200 0.020 0.000 1.018 85 S CB 1.172 64.383 63.200 0.018 0.000 0.899 85 S HN 0.316 8.662 8.310 0.060 0.000 0.542 86 I N 2.798 123.367 120.570 -0.001 0.000 2.361 86 I HA -0.480 nan 4.170 nan 0.000 0.251 86 I C 1.615 177.729 176.117 -0.006 0.000 1.133 86 I CA 4.036 65.334 61.300 -0.003 0.000 1.413 86 I CB -0.084 37.916 38.000 0.000 0.000 1.073 86 I HN 0.618 8.828 8.210 0.000 0.000 0.424 87 E N -0.124 120.073 120.200 -0.004 0.000 2.072 87 E HA -0.228 nan 4.350 nan 0.000 0.191 87 E C 2.602 179.197 176.600 -0.009 0.000 0.985 87 E CA 3.438 59.835 56.400 -0.005 0.000 0.801 87 E CB -0.694 29.005 29.700 -0.002 0.000 0.750 87 E HN 0.357 8.694 8.360 -0.001 0.022 0.452 88 S N 0.627 116.320 115.700 -0.011 0.000 2.355 88 S HA -0.295 nan 4.470 nan 0.000 0.222 88 S C 1.981 176.544 174.600 -0.062 0.000 1.031 88 S CA 3.816 62.004 58.200 -0.019 0.000 0.993 88 S CB -0.244 62.955 63.200 -0.002 0.000 0.859 88 S HN -0.127 8.180 8.310 -0.005 0.000 0.453 89 Q N 2.049 121.792 119.800 -0.095 0.000 2.084 89 Q HA -0.312 nan 4.340 nan 0.000 0.202 89 Q C 2.139 178.096 176.000 -0.071 0.000 0.978 89 Q CA 3.250 58.965 55.803 -0.146 0.000 0.844 89 Q CB -0.002 28.656 28.738 -0.135 0.000 0.898 89 Q HN -0.225 8.002 8.270 -0.071 0.000 0.426 90 A N -1.602 121.202 122.820 -0.027 0.000 1.933 90 A HA -0.276 nan 4.320 nan 0.000 0.218 90 A C 1.733 179.338 177.584 0.035 0.000 1.175 90 A CA 2.827 54.869 52.037 0.009 0.000 0.628 90 A CB -0.968 18.041 19.000 0.014 0.000 0.814 90 A HN -0.182 7.953 8.150 -0.026 0.000 0.444 91 A N -1.099 121.731 122.820 0.017 0.000 1.877 91 A HA -0.342 nan 4.320 nan 0.000 0.216 91 A C 2.136 179.765 177.584 0.075 0.000 1.186 91 A CA 3.067 55.131 52.037 0.044 0.000 0.620 91 A CB -0.833 18.180 19.000 0.021 0.000 0.822 91 A HN -0.344 7.718 8.150 -0.004 0.086 0.443 92 M N -1.715 117.895 119.600 0.017 0.000 2.117 92 M HA -0.444 nan 4.480 nan 0.000 0.262 92 M C 2.241 178.550 176.300 0.015 0.000 1.065 92 M CA 4.089 59.391 55.300 0.003 0.000 1.114 92 M CB -0.019 32.535 32.600 -0.076 0.000 1.361 92 M HN -0.223 8.056 8.290 -0.018 0.000 0.408 93 V N -0.816 119.105 119.914 0.011 0.000 2.295 93 V HA -0.507 nan 4.120 nan 0.000 0.246 93 V C 1.765 177.889 176.094 0.050 0.000 1.049 93 V CA 4.780 67.089 62.300 0.015 0.000 1.024 93 V CB -1.180 30.652 31.823 0.016 0.000 0.648 93 V HN 0.080 8.196 8.190 -0.002 0.073 0.447 94 H N 0.212 119.286 119.070 0.007 0.000 2.387 94 H HA -0.381 nan 4.556 nan 0.000 0.299 94 H C 1.609 176.964 175.328 0.045 0.000 1.090 94 H CA 4.051 60.112 56.048 0.022 0.000 1.332 94 H CB 0.033 29.807 29.762 0.020 0.000 1.386 94 H HN 0.206 8.593 8.280 0.178 0.000 0.516 95 A N -1.331 121.559 122.820 0.117 0.000 1.908 95 A HA -0.315 nan 4.320 nan 0.000 0.218 95 A C 1.839 179.480 177.584 0.095 0.000 1.181 95 A CA 2.971 55.074 52.037 0.110 0.000 0.627 95 A CB -0.654 18.423 19.000 0.128 0.000 0.818 95 A HN 0.034 8.187 8.150 0.161 0.093 0.445 96 V N -1.494 118.450 119.914 0.050 0.000 2.307 96 V HA -0.303 nan 4.120 nan 0.000 0.245 96 V C 2.994 179.139 176.094 0.085 0.000 1.045 96 V CA 3.707 66.042 62.300 0.058 0.000 1.024 96 V CB -0.499 31.320 31.823 -0.007 0.000 0.651 96 V HN -0.428 7.781 8.190 0.032 0.000 0.449 97 K N -0.806 119.588 120.400 -0.011 0.000 2.063 97 K HA -0.287 nan 4.320 nan 0.000 0.208 97 K C 2.053 178.601 176.600 -0.088 0.000 1.048 97 K CA 2.442 58.695 56.287 -0.057 0.000 0.928 97 K CB -0.580 31.855 32.500 -0.107 0.000 0.713 97 K HN 0.052 8.282 8.250 -0.034 0.000 0.442 98 N N -3.551 115.057 118.700 -0.153 0.000 2.276 98 N HA 0.033 nan 4.740 nan 0.000 0.212 98 N C -0.252 175.252 175.510 -0.010 0.000 1.127 98 N CA 0.253 53.220 53.050 -0.140 0.000 0.834 98 N CB 0.123 38.437 38.487 -0.288 0.000 1.014 98 N HN -0.406 7.847 8.380 -0.211 0.000 0.491 99 F N 1.280 121.189 119.950 -0.068 0.000 2.134 99 F HA -0.232 nan 4.527 nan 0.000 0.299 99 F C -0.083 175.694 175.800 -0.037 0.000 1.097 99 F CA 2.798 60.793 58.000 -0.008 0.000 1.264 99 F CB 0.774 39.831 39.000 0.095 0.000 1.001 99 F HN -0.740 7.515 8.300 0.217 0.175 0.479 100 K N 0.743 121.106 120.400 -0.063 0.000 2.054 100 K HA -0.144 nan 4.320 nan 0.000 0.242 100 K C -0.898 175.589 176.600 -0.187 0.000 1.157 100 K CA 0.445 56.620 56.287 -0.185 0.000 1.079 100 K CB -1.401 30.985 32.500 -0.190 0.000 1.331 100 K HN -0.078 8.187 8.250 0.026 0.000 0.317 223 N N 2.847 121.655 118.700 0.181 0.000 2.455 223 N HA 0.089 nan 4.740 nan 0.000 0.258 223 N C -0.971 174.623 175.510 0.139 0.000 1.158 223 N CA -0.401 52.716 53.050 0.112 0.000 0.893 223 N CB 0.600 39.116 38.487 0.048 0.000 1.173 223 N HN 0.285 8.738 8.380 0.122 0.000 0.503 224 E N -2.106 118.222 120.200 0.212 0.000 2.465 224 E HA -0.194 nan 4.350 nan 0.000 0.260 224 E C -0.672 175.985 176.600 0.095 0.000 0.980 224 E CA -0.057 56.438 56.400 0.158 0.000 0.927 224 E CB 0.375 30.143 29.700 0.114 0.000 0.934 224 E HN -0.189 8.230 8.360 0.254 0.095 0.459 225 L N 6.824 128.094 121.223 0.078 0.000 2.268 225 L HA 0.286 nan 4.340 nan 0.000 0.289 225 L C -2.312 174.606 176.870 0.080 0.000 1.064 225 L CA -0.382 54.479 54.840 0.035 0.000 0.824 225 L CB 0.342 42.388 42.059 -0.021 0.000 1.202 225 L HN 0.434 8.590 8.230 0.069 0.115 0.433 226 V N 5.882 125.821 119.914 0.041 0.000 3.040 226 V HA 0.520 nan 4.120 nan 0.000 0.312 226 V C -1.249 174.835 176.094 -0.017 0.000 1.115 226 V CA -2.252 60.058 62.300 0.016 0.000 0.998 226 V CB 4.247 36.056 31.823 -0.023 0.000 1.042 226 V HN 0.071 8.272 8.190 0.017 0.000 0.433 227 D N 0.133 120.513 120.400 -0.033 0.000 2.539 227 D HA 0.308 nan 4.640 nan 0.000 0.280 227 D C 1.686 177.964 176.300 -0.037 0.000 1.208 227 D CA -1.762 52.219 54.000 -0.033 0.000 1.088 227 D CB 1.746 42.528 40.800 -0.031 0.000 1.149 227 D HN 0.504 8.742 8.370 -0.043 0.106 0.596 228 S N -0.753 114.928 115.700 -0.030 0.000 2.365 228 S HA -0.461 nan 4.470 nan 0.000 0.225 228 S C 1.499 176.077 174.600 -0.037 0.000 1.039 228 S CA 3.032 61.215 58.200 -0.029 0.000 1.033 228 S CB -0.191 62.996 63.200 -0.020 0.000 0.887 228 S HN 0.296 8.590 8.310 -0.026 0.000 0.447 229 Q N -0.629 119.146 119.800 -0.043 0.000 2.329 229 Q HA 0.028 nan 4.340 nan 0.000 0.208 229 Q C -0.208 175.746 176.000 -0.076 0.000 0.934 229 Q CA -0.262 55.510 55.803 -0.053 0.000 0.951 229 Q CB -0.379 28.329 28.738 -0.049 0.000 1.017 229 Q HN -0.595 7.755 8.270 -0.039 -0.103 0.490 230 K N -5.350 115.002 120.400 -0.080 0.000 3.088 230 K HA -0.452 nan 4.320 nan 0.000 0.273 230 K C -0.948 175.543 176.600 -0.182 0.000 1.111 230 K CA 1.302 57.520 56.287 -0.114 0.000 0.803 230 K CB -2.795 29.639 32.500 -0.111 0.000 1.226 230 K HN 0.070 8.067 8.250 -0.064 0.215 0.485 231 R N -2.102 118.307 120.500 -0.151 0.000 2.486 231 R HA 0.392 nan 4.340 nan 0.000 0.286 231 R C -0.113 176.108 176.300 -0.130 0.000 0.999 231 R CA -1.670 54.317 56.100 -0.188 0.000 0.993 231 R CB 1.214 31.448 30.300 -0.109 0.000 1.084 231 R HN -0.328 8.198 8.270 -0.104 -0.318 0.487 232 Y N -0.041 120.235 120.300 -0.041 0.000 2.597 232 Y HA -0.005 nan 4.550 nan 0.000 0.336 232 Y C 0.205 176.055 175.900 -0.084 0.000 1.216 232 Y CA 1.064 59.124 58.100 -0.067 0.000 1.463 232 Y CB -0.048 38.364 38.460 -0.080 0.000 1.303 232 Y HN 0.490 8.579 8.280 -0.318 0.000 0.576 233 L N 2.821 124.093 121.223 0.082 0.000 2.371 233 L HA 0.381 nan 4.340 nan 0.000 0.272 233 L C -1.074 175.743 176.870 -0.090 0.000 1.124 233 L CA 0.201 55.024 54.840 -0.027 0.000 0.816 233 L CB 0.681 42.702 42.059 -0.064 0.000 1.129 233 L HN -0.232 8.064 8.230 0.111 0.000 0.448 234 V N -2.338 117.500 119.914 -0.125 0.000 3.012 234 V HA 0.738 nan 4.120 nan 0.000 0.307 234 V C -1.676 174.270 176.094 -0.245 0.000 1.166 234 V CA -2.258 59.928 62.300 -0.190 0.000 0.974 234 V CB 3.606 35.356 31.823 -0.121 0.000 1.040 234 V HN 0.488 8.956 8.190 -0.102 -0.339 0.428 235 G N 0.371 108.918 108.800 -0.422 0.000 2.568 235 G HA2 0.900 nan 3.960 nan 0.000 0.313 235 G HA3 0.900 nan 3.960 nan 0.000 0.313 235 G C -2.956 171.878 174.900 -0.110 0.000 1.227 235 G CA -2.075 42.755 45.100 -0.450 0.000 0.979 235 G HN 0.537 8.541 8.290 -0.476 0.000 0.486 236 A N -1.722 121.206 122.820 0.180 0.000 2.486 236 A HA 0.839 nan 4.320 nan 0.000 0.300 236 A C -1.745 176.014 177.584 0.291 0.000 1.048 236 A CA -1.305 50.843 52.037 0.186 0.000 0.696 236 A CB 3.506 22.552 19.000 0.077 0.000 1.278 236 A HN 0.207 8.528 8.150 0.284 0.000 0.405 237 G N 0.423 109.356 108.800 0.222 0.000 2.420 237 G HA2 0.796 nan 3.960 nan 0.000 0.284 237 G HA3 0.796 nan 3.960 nan 0.000 0.284 237 G C -1.896 173.069 174.900 0.109 0.000 1.177 237 G CA -0.994 44.205 45.100 0.165 0.000 0.841 237 G HN 0.379 8.775 8.290 0.177 0.000 0.527 238 I N -3.441 117.180 120.570 0.084 0.000 3.074 238 I HA 0.819 nan 4.170 nan 0.000 0.310 238 I C -2.479 173.674 176.117 0.061 0.000 1.153 238 I CA -2.352 58.994 61.300 0.077 0.000 0.993 238 I CB 3.611 41.664 38.000 0.089 0.000 1.237 238 I HN 0.516 8.767 8.210 0.067 0.000 0.443 239 N N 1.312 120.055 118.700 0.071 0.000 2.531 239 N HA 0.352 nan 4.740 nan 0.000 0.290 239 N C 0.406 175.981 175.510 0.108 0.000 1.257 239 N CA -0.964 52.121 53.050 0.058 0.000 0.863 239 N CB 2.184 40.690 38.487 0.032 0.000 1.320 239 N HN 0.304 8.735 8.380 0.085 0.000 0.538 240 T N -7.386 107.218 114.554 0.083 0.000 3.219 240 T HA 0.169 nan 4.350 nan 0.000 0.249 240 T C 0.500 175.359 174.700 0.266 0.000 1.099 240 T CA 0.334 62.534 62.100 0.167 0.000 0.988 240 T CB -1.107 67.830 68.868 0.115 0.000 0.999 240 T HN 0.334 8.590 8.240 0.026 0.000 0.550 241 R N 1.108 121.689 120.500 0.136 0.000 2.086 241 R HA 0.147 nan 4.340 nan 0.000 0.194 241 R C 1.068 177.260 176.300 -0.179 0.000 1.312 241 R CA 1.208 57.285 56.100 -0.039 0.000 1.145 241 R CB 1.511 31.743 30.300 -0.113 0.000 1.050 241 R HN -0.070 8.500 8.270 0.112 -0.232 0.479 242 D N -0.172 120.147 120.400 -0.136 0.000 2.370 242 D HA 0.090 nan 4.640 nan 0.000 0.230 242 D C 0.998 177.144 176.300 -0.257 0.000 1.143 242 D CA -0.215 53.648 54.000 -0.229 0.000 0.834 242 D CB -0.974 39.752 40.800 -0.123 0.000 0.944 242 D HN -0.091 8.550 8.370 -0.051 -0.301 0.504 243 F N -0.692 119.137 119.950 -0.201 0.000 2.192 243 F HA -0.359 nan 4.527 nan 0.000 0.301 243 F C 1.345 176.865 175.800 -0.467 0.000 1.079 243 F CA 2.717 60.564 58.000 -0.255 0.000 1.303 243 F CB -1.248 37.609 39.000 -0.238 0.000 1.024 243 F HN -0.206 7.954 8.300 -0.087 0.088 0.494 244 R N -0.522 119.306 120.500 -1.120 0.000 2.105 244 R HA -0.308 nan 4.340 nan 0.000 0.239 244 R C 1.347 177.485 176.300 -0.270 0.000 1.135 244 R CA 3.064 58.586 56.100 -0.964 0.000 0.967 244 R CB -0.318 29.466 30.300 -0.860 0.000 0.861 244 R HN 0.126 7.375 8.270 -1.670 0.019 0.442 245 E N -3.150 116.921 120.200 -0.214 0.000 2.166 245 E HA -0.005 nan 4.350 nan 0.000 0.192 245 E C 1.597 178.202 176.600 0.008 0.000 0.967 245 E CA 1.416 57.782 56.400 -0.058 0.000 0.840 245 E CB 0.148 29.801 29.700 -0.078 0.000 0.795 245 E HN -0.560 7.595 8.360 -0.318 0.014 0.470 246 R N 0.578 121.072 120.500 -0.011 0.000 2.062 246 R HA -0.179 nan 4.340 nan 0.000 0.229 246 R C 2.346 178.708 176.300 0.104 0.000 1.128 246 R CA 3.207 59.331 56.100 0.041 0.000 0.960 246 R CB 0.256 30.574 30.300 0.030 0.000 0.855 246 R HN 0.116 8.340 8.270 -0.076 0.000 0.432 247 V N 0.077 120.092 119.914 0.168 0.000 2.255 247 V HA -0.241 nan 4.120 nan 0.000 0.247 247 V C -0.939 175.303 176.094 0.247 0.000 1.051 247 V CA 6.148 68.597 62.300 0.249 0.000 1.018 247 V CB -2.708 29.398 31.823 0.471 0.000 0.641 247 V HN 0.286 8.441 8.190 0.138 0.119 0.445 248 P HA -0.273 nan 4.420 nan 0.000 0.216 248 P C 1.084 178.490 177.300 0.177 0.000 1.153 248 P CA 3.519 66.813 63.100 0.323 0.000 0.858 248 P CB -0.785 31.113 31.700 0.331 0.000 0.789 249 A N -2.783 120.115 122.820 0.130 0.000 1.902 249 A HA -0.228 nan 4.320 nan 0.000 0.217 249 A C 2.424 180.048 177.584 0.068 0.000 1.181 249 A CA 3.067 55.153 52.037 0.082 0.000 0.623 249 A CB -0.708 18.326 19.000 0.057 0.000 0.818 249 A HN -0.687 7.538 8.150 0.137 0.008 0.443 250 L N -1.756 119.507 121.223 0.067 0.000 2.056 250 L HA -0.283 nan 4.340 nan 0.000 0.207 250 L C 2.379 179.269 176.870 0.034 0.000 1.078 250 L CA 2.865 57.733 54.840 0.047 0.000 0.749 250 L CB -0.791 41.297 42.059 0.048 0.000 0.901 250 L HN -0.264 8.015 8.230 0.082 0.000 0.433 251 V N -0.606 119.322 119.914 0.022 0.000 2.261 251 V HA -0.511 nan 4.120 nan 0.000 0.246 251 V C 2.946 179.059 176.094 0.031 0.000 1.047 251 V CA 4.680 66.968 62.300 -0.020 0.000 1.015 251 V CB -0.784 30.970 31.823 -0.114 0.000 0.642 251 V HN 0.373 8.589 8.190 0.044 0.000 0.446 252 E N -0.381 119.859 120.200 0.068 0.000 2.118 252 E HA -0.351 nan 4.350 nan 0.000 0.195 252 E C 1.667 178.315 176.600 0.081 0.000 0.992 252 E CA 2.808 59.253 56.400 0.076 0.000 0.804 252 E CB -0.161 29.586 29.700 0.078 0.000 0.741 252 E HN 0.215 8.625 8.360 0.084 0.000 0.458 253 A N -4.449 118.420 122.820 0.081 0.000 2.121 253 A HA -0.082 nan 4.320 nan 0.000 0.218 253 A C 0.134 177.785 177.584 0.113 0.000 1.154 253 A CA 1.139 53.250 52.037 0.124 0.000 0.679 253 A CB 0.427 19.487 19.000 0.099 0.000 0.795 253 A HN -0.255 7.850 8.150 0.068 0.085 0.458 254 G N -5.202 103.633 108.800 0.058 0.000 2.159 254 G HA2 -0.291 nan 3.960 nan 0.000 0.170 254 G HA3 -0.291 nan 3.960 nan 0.000 0.170 254 G C -1.304 173.597 174.900 0.001 0.000 1.007 254 G CA -0.528 44.587 45.100 0.025 0.000 0.672 254 G HN -0.502 7.653 8.290 0.049 0.165 0.507 255 A N 0.250 123.071 122.820 0.002 0.000 2.546 255 A HA -0.154 nan 4.320 nan 0.000 0.243 255 A C -0.549 177.023 177.584 -0.019 0.000 1.063 255 A CA 1.046 53.076 52.037 -0.012 0.000 0.757 255 A CB 0.186 19.188 19.000 0.003 0.000 0.991 255 A HN -0.431 7.728 8.150 0.014 0.000 0.503 256 D N 2.565 122.944 120.400 -0.035 0.000 2.240 256 D HA 0.108 nan 4.640 nan 0.000 0.206 256 D C -0.268 176.033 176.300 0.002 0.000 0.963 256 D CA 2.918 56.901 54.000 -0.028 0.000 0.863 256 D CB 1.321 42.090 40.800 -0.051 0.000 0.973 256 D HN 0.185 8.521 8.370 -0.057 0.000 0.501 257 V N -4.061 115.863 119.914 0.016 0.000 3.049 257 V HA 0.594 nan 4.120 nan 0.000 0.309 257 V C -1.877 174.351 176.094 0.225 0.000 1.148 257 V CA -1.456 60.930 62.300 0.143 0.000 0.990 257 V CB 3.638 35.604 31.823 0.239 0.000 1.039 257 V HN -0.709 7.462 8.190 -0.032 0.000 0.430 258 L N 0.096 121.489 121.223 0.283 0.000 2.323 258 L HA 0.891 nan 4.340 nan 0.000 0.265 258 L C -1.919 175.109 176.870 0.264 0.000 1.012 258 L CA -1.723 53.275 54.840 0.263 0.000 0.820 258 L CB 3.812 45.946 42.059 0.125 0.000 1.334 258 L HN 0.709 9.091 8.230 0.252 0.000 0.427 259 C N 1.352 120.750 119.300 0.164 0.000 2.642 259 C HA 0.530 nan 4.460 nan 0.000 0.344 259 C C -1.172 173.780 174.990 -0.063 0.000 1.110 259 C CA -1.361 57.614 59.018 -0.073 0.000 1.298 259 C CB 1.996 29.549 27.740 -0.311 0.000 1.827 259 C HN 0.492 8.845 8.230 0.205 0.000 0.467 260 I N 8.261 128.767 120.570 -0.106 0.000 2.505 260 I HA -0.089 nan 4.170 nan 0.000 0.287 260 I C -1.144 174.943 176.117 -0.050 0.000 1.104 260 I CA 0.791 62.057 61.300 -0.057 0.000 1.387 260 I CB 0.023 37.983 38.000 -0.066 0.000 1.404 260 I HN 0.502 8.607 8.210 -0.174 0.000 0.528 261 D N 8.945 129.338 120.400 -0.012 0.000 2.316 261 D HA 0.006 nan 4.640 nan 0.000 0.245 261 D C -1.827 174.476 176.300 0.006 0.000 1.171 261 D CA 0.053 54.053 54.000 0.000 0.000 0.856 261 D CB 0.354 41.173 40.800 0.032 0.000 1.090 261 D HN 0.260 8.635 8.370 0.008 0.000 0.476 262 S N 2.957 118.659 115.700 0.004 0.000 2.556 262 S HA 0.258 nan 4.470 nan 0.000 0.280 262 S C -0.723 173.886 174.600 0.015 0.000 1.141 262 S CA -1.116 57.092 58.200 0.012 0.000 0.883 262 S CB 1.629 64.842 63.200 0.022 0.000 1.103 262 S HN -0.334 7.974 8.310 -0.003 0.000 0.453 263 S N 1.645 117.356 115.700 0.018 0.000 2.496 263 S HA -0.009 nan 4.470 nan 0.000 0.224 263 S C -0.272 174.344 174.600 0.027 0.000 0.996 263 S CA 0.723 58.934 58.200 0.018 0.000 0.927 263 S CB 0.349 63.557 63.200 0.015 0.000 0.774 263 S HN 0.355 8.674 8.310 0.016 0.000 0.524 264 D N 1.077 121.501 120.400 0.039 0.000 2.358 264 D HA 0.164 nan 4.640 nan 0.000 0.253 264 D C -0.232 176.122 176.300 0.090 0.000 1.288 264 D CA -0.045 53.992 54.000 0.063 0.000 0.950 264 D CB 1.682 42.515 40.800 0.056 0.000 1.197 264 D HN -0.900 7.456 8.370 0.037 0.037 0.550 265 G N 1.897 110.755 108.800 0.096 0.000 3.284 265 G HA2 0.018 nan 3.960 nan 0.000 0.236 265 G HA3 0.018 nan 3.960 nan 0.000 0.236 265 G C -0.166 174.855 174.900 0.202 0.000 1.158 265 G CA -0.576 44.593 45.100 0.114 0.000 0.774 265 G HN 0.502 8.839 8.290 0.077 0.000 0.545 266 F N 4.302 124.251 119.950 -0.001 0.000 2.640 266 F HA 0.112 nan 4.527 nan 0.000 0.354 266 F C -1.740 173.982 175.800 -0.130 0.000 1.213 266 F CA -2.632 55.324 58.000 -0.075 0.000 1.314 266 F CB -1.898 37.042 39.000 -0.100 0.000 1.679 266 F HN -0.643 8.021 8.300 0.262 -0.207 0.622 267 S N 2.264 118.089 115.700 0.208 0.000 2.596 267 S HA 0.277 nan 4.470 nan 0.000 0.270 267 S C -0.021 174.683 174.600 0.173 0.000 1.155 267 S CA -1.557 56.693 58.200 0.084 0.000 0.827 267 S CB 2.313 65.629 63.200 0.192 0.000 1.130 267 S HN -0.455 8.003 8.310 0.319 0.043 0.467 268 E N 3.200 123.398 120.200 -0.004 0.000 2.118 268 E HA -0.306 nan 4.350 nan 0.000 0.195 268 E C 1.647 178.188 176.600 -0.098 0.000 0.992 268 E CA 3.425 59.790 56.400 -0.057 0.000 0.804 268 E CB -0.277 29.227 29.700 -0.327 0.000 0.741 268 E HN 0.682 8.976 8.360 -0.110 0.000 0.458 269 W N -1.709 119.636 121.300 0.076 0.000 2.325 269 W HA -0.346 nan 4.660 nan 0.000 0.299 269 W C 2.322 178.841 176.519 0.000 0.000 1.215 269 W CA 2.543 59.914 57.345 0.043 0.000 1.244 269 W CB -0.568 28.916 29.460 0.041 0.000 1.140 269 W HN 0.064 8.130 8.180 -0.162 0.016 0.523 270 Q N -2.554 117.383 119.800 0.228 0.000 2.083 270 Q HA -0.362 nan 4.340 nan 0.000 0.198 270 Q C 2.153 178.159 176.000 0.011 0.000 0.969 270 Q CA 3.287 59.149 55.803 0.098 0.000 0.838 270 Q CB -0.533 28.273 28.738 0.114 0.000 0.900 270 Q HN -0.398 8.016 8.270 0.268 0.017 0.436 271 K N 0.921 121.341 120.400 0.034 0.000 2.032 271 K HA -0.289 nan 4.320 nan 0.000 0.209 271 K C 2.610 179.173 176.600 -0.061 0.000 1.048 271 K CA 3.279 59.522 56.287 -0.072 0.000 0.927 271 K CB -0.228 32.219 32.500 -0.087 0.000 0.712 271 K HN -0.866 7.469 8.250 0.142 0.000 0.441 272 I N -1.710 118.840 120.570 -0.034 0.000 2.179 272 I HA -0.552 nan 4.170 nan 0.000 0.242 272 I C 1.695 177.749 176.117 -0.104 0.000 1.088 272 I CA 4.178 65.469 61.300 -0.015 0.000 1.357 272 I CB -0.168 37.851 38.000 0.032 0.000 1.051 272 I HN 0.195 8.396 8.210 -0.015 0.000 0.409 273 T N 2.685 117.063 114.554 -0.292 0.000 2.708 273 T HA -0.315 nan 4.350 nan 0.000 0.266 273 T C 2.088 176.620 174.700 -0.279 0.000 1.037 273 T CA 4.984 66.653 62.100 -0.718 0.000 1.146 273 T CB -0.454 68.018 68.868 -0.660 0.000 0.865 273 T HN -0.496 7.648 8.240 -0.161 0.000 0.435 274 I N 0.477 120.965 120.570 -0.137 0.000 2.226 274 I HA -0.501 nan 4.170 nan 0.000 0.245 274 I C 1.571 177.694 176.117 0.010 0.000 1.100 274 I CA 3.953 65.221 61.300 -0.054 0.000 1.374 274 I CB -0.439 37.508 38.000 -0.088 0.000 1.057 274 I HN 0.101 8.225 8.210 -0.142 0.000 0.413 275 G N -0.780 108.023 108.800 0.004 0.000 2.440 275 G HA2 -0.357 nan 3.960 nan 0.000 0.218 275 G HA3 -0.357 nan 3.960 nan 0.000 0.218 275 G C 0.617 175.589 174.900 0.119 0.000 1.154 275 G CA 2.063 47.187 45.100 0.040 0.000 0.767 275 G HN 0.139 8.410 8.290 -0.033 0.000 0.552 276 W N 2.794 124.087 121.300 -0.012 0.000 2.335 276 W HA -0.368 nan 4.660 nan 0.000 0.311 276 W C 1.660 178.242 176.519 0.105 0.000 1.213 276 W CA 4.128 61.524 57.345 0.085 0.000 1.274 276 W CB 0.162 29.753 29.460 0.219 0.000 1.148 276 W HN -0.162 8.171 8.180 0.255 0.000 0.498 277 I N -0.899 119.897 120.570 0.376 0.000 2.226 277 I HA -0.690 nan 4.170 nan 0.000 0.245 277 I C 2.276 178.464 176.117 0.118 0.000 1.100 277 I CA 4.258 65.735 61.300 0.295 0.000 1.374 277 I CB -0.366 37.822 38.000 0.313 0.000 1.057 277 I HN -0.425 8.033 8.210 0.413 0.000 0.413 278 R N -1.880 118.655 120.500 0.059 0.000 2.092 278 R HA -0.282 nan 4.340 nan 0.000 0.231 278 R C 2.846 179.119 176.300 -0.045 0.000 1.119 278 R CA 2.641 58.753 56.100 0.020 0.000 0.970 278 R CB -0.852 29.452 30.300 0.008 0.000 0.864 278 R HN 0.199 8.512 8.270 0.071 0.000 0.440 279 E N 0.121 120.258 120.200 -0.105 0.000 2.072 279 E HA -0.204 nan 4.350 nan 0.000 0.191 279 E C 1.715 178.145 176.600 -0.284 0.000 0.985 279 E CA 2.661 58.962 56.400 -0.166 0.000 0.801 279 E CB -0.051 29.552 29.700 -0.163 0.000 0.750 279 E HN -0.290 7.930 8.360 -0.080 0.092 0.452 280 K N -2.606 117.510 120.400 -0.475 0.000 2.137 280 K HA -0.130 nan 4.320 nan 0.000 0.202 280 K C 1.540 177.743 176.600 -0.663 0.000 1.052 280 K CA 1.796 57.649 56.287 -0.723 0.000 0.961 280 K CB 1.024 32.767 32.500 -1.261 0.000 0.741 280 K HN -0.323 7.637 8.250 -0.485 0.000 0.452 281 Y N -5.294 114.897 120.300 -0.181 0.000 2.471 281 Y HA 0.103 nan 4.550 nan 0.000 0.249 281 Y C -0.501 175.367 175.900 -0.052 0.000 1.116 281 Y CA -0.286 57.761 58.100 -0.089 0.000 1.240 281 Y CB 1.695 40.126 38.460 -0.049 0.000 1.251 281 Y HN 0.020 8.146 8.280 -0.074 0.109 0.527 282 G N 1.397 110.240 108.800 0.072 0.000 2.552 282 G HA2 -0.523 nan 3.960 nan 0.000 0.265 282 G HA3 -0.523 nan 3.960 nan 0.000 0.265 282 G C -1.071 173.873 174.900 0.072 0.000 1.234 282 G CA 0.467 45.596 45.100 0.049 0.000 0.944 282 G HN -0.211 7.973 8.290 0.020 0.118 0.568 283 D N 3.012 123.448 120.400 0.060 0.000 2.319 283 D HA -0.010 nan 4.640 nan 0.000 0.230 283 D C 1.110 177.450 176.300 0.066 0.000 1.094 283 D CA 0.751 54.788 54.000 0.062 0.000 0.856 283 D CB -0.586 40.249 40.800 0.059 0.000 0.915 283 D HN 0.099 8.499 8.370 0.050 0.000 0.517 284 K N 0.278 120.724 120.400 0.076 0.000 2.155 284 K HA -0.132 nan 4.320 nan 0.000 0.203 284 K C 0.034 176.651 176.600 0.027 0.000 1.052 284 K CA 1.815 58.141 56.287 0.064 0.000 0.948 284 K CB 0.637 33.196 32.500 0.098 0.000 0.728 284 K HN -0.607 7.602 8.250 0.096 0.098 0.448 285 V N 1.912 121.832 119.914 0.009 0.000 2.394 285 V HA 0.076 nan 4.120 nan 0.000 0.282 285 V C -1.150 174.951 176.094 0.012 0.000 1.031 285 V CA -0.765 61.502 62.300 -0.056 0.000 0.881 285 V CB 1.136 32.820 31.823 -0.232 0.000 0.982 285 V HN -0.623 7.580 8.190 0.055 0.019 0.451 286 K N 6.800 127.222 120.400 0.038 0.000 2.262 286 K HA 0.521 nan 4.320 nan 0.000 0.282 286 K C -1.407 175.247 176.600 0.089 0.000 1.066 286 K CA -1.915 54.425 56.287 0.087 0.000 0.901 286 K CB -0.518 32.065 32.500 0.138 0.000 1.089 286 K HN 0.361 8.626 8.250 0.025 0.000 0.476 287 V N 4.492 124.426 119.914 0.033 0.000 2.409 287 V HA 0.653 nan 4.120 nan 0.000 0.291 287 V C -0.764 175.188 176.094 -0.237 0.000 1.020 287 V CA -1.883 60.392 62.300 -0.043 0.000 0.848 287 V CB 1.805 33.598 31.823 -0.050 0.000 0.990 287 V HN 0.694 9.213 8.190 0.023 -0.315 0.430 288 G N 4.561 113.073 108.800 -0.480 0.000 2.451 288 G HA2 0.820 nan 3.960 nan 0.000 0.303 288 G HA3 0.820 nan 3.960 nan 0.000 0.303 288 G C -2.547 171.934 174.900 -0.699 0.000 1.166 288 G CA -1.615 42.681 45.100 -1.340 0.000 0.884 288 G HN 0.787 8.799 8.290 -0.255 0.126 0.514 289 A N -0.505 121.950 122.820 -0.609 0.000 2.567 289 A HA 0.936 nan 4.320 nan 0.000 0.289 289 A C -1.306 176.158 177.584 -0.200 0.000 1.177 289 A CA -1.196 50.658 52.037 -0.305 0.000 0.694 289 A CB 2.664 21.530 19.000 -0.224 0.000 1.292 289 A HN 0.243 7.949 8.150 -0.740 0.000 0.425 290 G N -0.421 108.313 108.800 -0.109 0.000 2.488 290 G HA2 -0.411 nan 3.960 nan 0.000 0.237 290 G HA3 -0.411 nan 3.960 nan 0.000 0.237 290 G C -1.551 173.335 174.900 -0.022 0.000 1.209 290 G CA 0.043 45.113 45.100 -0.051 0.000 0.929 290 G HN 0.357 8.917 8.290 -0.090 -0.324 0.578 291 N N -0.028 118.664 118.700 -0.013 0.000 5.883 291 N HA -0.092 nan 4.740 nan 0.000 0.274 291 N C -1.798 173.718 175.510 0.009 0.000 0.773 291 N CA 0.035 53.085 53.050 -0.001 0.000 0.954 291 N CB 0.073 38.564 38.487 0.006 0.000 1.761 291 N HN -0.201 8.165 8.380 -0.024 0.000 0.834 292 I N -5.319 115.246 120.570 -0.008 0.000 2.910 292 I HA 0.509 nan 4.170 nan 0.000 0.310 292 I C -1.423 174.681 176.117 -0.021 0.000 1.043 292 I CA -1.627 59.663 61.300 -0.017 0.000 1.053 292 I CB 2.327 40.277 38.000 -0.083 0.000 1.242 292 I HN 0.066 8.268 8.210 -0.012 0.000 0.452 293 V N -6.822 113.078 119.914 -0.024 0.000 3.451 293 V HA 0.347 nan 4.120 nan 0.000 0.288 293 V C -1.643 174.417 176.094 -0.056 0.000 1.502 293 V CA -0.199 62.074 62.300 -0.045 0.000 1.026 293 V CB 0.219 32.010 31.823 -0.054 0.000 0.840 293 V HN 0.336 8.520 8.190 -0.011 0.000 0.437 294 D N -2.284 118.092 120.400 -0.040 0.000 2.559 294 D HA 0.205 nan 4.640 nan 0.000 0.250 294 D C 1.146 177.438 176.300 -0.013 0.000 1.135 294 D CA -0.696 53.288 54.000 -0.027 0.000 0.955 294 D CB 2.239 43.043 40.800 0.006 0.000 1.442 294 D HN -0.591 7.754 8.370 -0.042 0.000 0.471 295 G N -1.535 107.270 108.800 0.008 0.000 2.450 295 G HA2 -0.436 nan 3.960 nan 0.000 0.220 295 G HA3 -0.436 nan 3.960 nan 0.000 0.220 295 G C 1.022 175.963 174.900 0.068 0.000 1.130 295 G CA 2.509 47.634 45.100 0.041 0.000 0.760 295 G HN 0.481 8.779 8.290 0.012 0.000 0.557 296 E N 1.550 121.762 120.200 0.021 0.000 2.077 296 E HA -0.199 nan 4.350 nan 0.000 0.193 296 E C 2.284 178.666 176.600 -0.364 0.000 0.989 296 E CA 2.967 59.357 56.400 -0.018 0.000 0.800 296 E CB -0.287 29.488 29.700 0.124 0.000 0.746 296 E HN 0.404 8.764 8.360 0.045 0.027 0.452 297 G N -1.807 106.637 108.800 -0.592 0.000 2.421 297 G HA2 -0.234 nan 3.960 nan 0.000 0.217 297 G HA3 -0.234 nan 3.960 nan 0.000 0.217 297 G C 0.850 175.468 174.900 -0.469 0.000 1.143 297 G CA 1.497 45.948 45.100 -1.082 0.000 0.784 297 G HN -0.491 7.845 8.290 -0.306 -0.230 0.541 298 F N 3.760 123.512 119.950 -0.330 0.000 2.075 298 F HA -0.330 nan 4.527 nan 0.000 0.297 298 F C 0.854 176.494 175.800 -0.267 0.000 1.113 298 F CA 2.606 60.453 58.000 -0.255 0.000 1.218 298 F CB 0.437 39.312 39.000 -0.208 0.000 0.984 298 F HN -0.438 7.766 8.300 -0.027 0.080 0.472 299 R N -1.066 119.331 120.500 -0.172 0.000 2.096 299 R HA -0.477 nan 4.340 nan 0.000 0.240 299 R C 1.785 177.932 176.300 -0.255 0.000 1.139 299 R CA 2.716 58.699 56.100 -0.194 0.000 0.952 299 R CB -1.027 29.320 30.300 0.078 0.000 0.854 299 R HN 0.182 8.412 8.270 0.110 0.107 0.436 300 Y N -0.409 119.704 120.300 -0.311 0.000 2.128 300 Y HA -0.338 nan 4.550 nan 0.000 0.284 300 Y C 2.216 177.960 175.900 -0.259 0.000 1.154 300 Y CA 3.699 61.668 58.100 -0.218 0.000 1.149 300 Y CB -0.011 38.333 38.460 -0.193 0.000 0.976 300 Y HN -0.564 7.640 8.280 -0.126 0.000 0.505 301 L N -3.177 117.861 121.223 -0.308 0.000 2.217 301 L HA -0.442 nan 4.340 nan 0.000 0.211 301 L C 1.827 178.402 176.870 -0.491 0.000 1.107 301 L CA 2.239 56.856 54.840 -0.371 0.000 0.783 301 L CB -0.566 41.322 42.059 -0.285 0.000 0.919 301 L HN -0.500 7.568 8.230 -0.270 0.000 0.442 302 A N 0.018 122.408 122.820 -0.716 0.000 1.877 302 A HA -0.354 nan 4.320 nan 0.000 0.216 302 A C 2.615 179.951 177.584 -0.414 0.000 1.186 302 A CA 3.324 54.882 52.037 -0.798 0.000 0.620 302 A CB -0.906 17.195 19.000 -1.498 0.000 0.822 302 A HN 0.385 7.942 8.150 -0.823 0.099 0.443 303 D N -0.437 119.772 120.400 -0.318 0.000 2.178 303 D HA -0.197 nan 4.640 nan 0.000 0.202 303 D C 1.693 177.870 176.300 -0.206 0.000 0.974 303 D CA 2.538 56.448 54.000 -0.150 0.000 0.841 303 D CB -0.460 40.271 40.800 -0.115 0.000 0.953 303 D HN -0.120 8.018 8.370 -0.387 0.000 0.478 304 A N -3.202 119.421 122.820 -0.327 0.000 2.067 304 A HA -0.077 nan 4.320 nan 0.000 0.219 304 A C 0.724 178.196 177.584 -0.187 0.000 1.158 304 A CA 0.896 52.754 52.037 -0.299 0.000 0.661 304 A CB 0.310 19.075 19.000 -0.392 0.000 0.801 304 A HN -0.388 7.406 8.150 -0.415 0.106 0.452 305 G N -3.735 104.959 108.800 -0.176 0.000 2.183 305 G HA2 -0.233 nan 3.960 nan 0.000 0.168 305 G HA3 -0.233 nan 3.960 nan 0.000 0.168 305 G C -1.119 173.712 174.900 -0.115 0.000 1.008 305 G CA -0.412 44.621 45.100 -0.112 0.000 0.677 305 G HN -0.663 7.347 8.290 -0.221 0.147 0.498 306 A N 0.696 123.409 122.820 -0.178 0.000 2.540 306 A HA -0.064 nan 4.320 nan 0.000 0.239 306 A C 0.348 177.857 177.584 -0.125 0.000 1.061 306 A CA 0.520 52.444 52.037 -0.189 0.000 0.758 306 A CB 0.117 18.960 19.000 -0.263 0.000 0.991 306 A HN -0.538 7.476 8.150 -0.228 0.000 0.502 307 D N 2.092 122.446 120.400 -0.076 0.000 2.249 307 D HA 0.065 nan 4.640 nan 0.000 0.205 307 D C -0.597 175.834 176.300 0.219 0.000 0.962 307 D CA 3.249 57.295 54.000 0.077 0.000 0.860 307 D CB 1.390 42.280 40.800 0.151 0.000 0.955 307 D HN 0.350 8.641 8.370 -0.131 0.000 0.505 308 F N -6.529 113.459 119.950 0.062 0.000 2.693 308 F HA 0.676 nan 4.527 nan 0.000 0.309 308 F C -2.957 172.853 175.800 0.018 0.000 1.129 308 F CA -1.706 56.351 58.000 0.096 0.000 0.948 308 F CB 2.652 41.812 39.000 0.267 0.000 1.315 308 F HN -0.932 7.225 8.300 -0.238 0.000 0.447 309 I N -0.038 120.672 120.570 0.233 0.000 2.466 309 I HA 0.418 nan 4.170 nan 0.000 0.289 309 I C -1.389 174.803 176.117 0.125 0.000 1.026 309 I CA -1.055 60.278 61.300 0.054 0.000 1.078 309 I CB 3.473 41.476 38.000 0.004 0.000 1.249 309 I HN 0.418 8.829 8.210 0.336 0.000 0.429 310 K N 6.622 127.059 120.400 0.061 0.000 2.205 310 K HA 0.588 nan 4.320 nan 0.000 0.279 310 K C -1.193 175.409 176.600 0.003 0.000 1.027 310 K CA -0.250 56.064 56.287 0.045 0.000 0.932 310 K CB 1.449 33.978 32.500 0.049 0.000 1.032 310 K HN 0.407 8.645 8.250 -0.020 0.000 0.466 311 I N 2.429 122.989 120.570 -0.015 0.000 2.441 311 I HA 0.540 nan 4.170 nan 0.000 0.295 311 I C -1.517 174.590 176.117 -0.017 0.000 0.994 311 I CA -1.093 60.195 61.300 -0.021 0.000 1.144 311 I CB 2.377 40.355 38.000 -0.037 0.000 1.314 311 I HN 0.855 9.046 8.210 -0.032 0.000 0.445 312 G N 5.556 114.343 108.800 -0.021 0.000 2.952 312 G HA2 -0.038 nan 3.960 nan 0.000 0.431 312 G HA3 -0.038 nan 3.960 nan 0.000 0.431 312 G C -2.139 172.753 174.900 -0.014 0.000 1.325 312 G CA 0.095 45.183 45.100 -0.020 0.000 1.146 312 G HN 0.179 8.455 8.290 -0.024 0.000 0.581 329 R N 1.109 121.553 120.500 -0.093 0.000 2.579 329 R HA 0.217 nan 4.340 nan 0.000 0.260 329 R C -1.439 174.784 176.300 -0.129 0.000 1.103 329 R CA 0.233 56.257 56.100 -0.126 0.000 0.942 329 R CB 3.154 33.367 30.300 -0.145 0.000 1.251 329 R HN -0.235 7.987 8.270 -0.079 0.000 0.450 330 G N 2.706 111.420 108.800 -0.143 0.000 2.321 330 G HA2 -0.173 nan 3.960 nan 0.000 0.237 330 G HA3 -0.173 nan 3.960 nan 0.000 0.237 330 G C -0.087 174.676 174.900 -0.228 0.000 1.282 330 G CA -0.232 44.770 45.100 -0.163 0.000 0.886 330 G HN -0.035 8.167 8.290 -0.146 0.000 0.528 331 Q N 6.348 125.955 119.800 -0.322 0.000 2.112 331 Q HA -0.359 nan 4.340 nan 0.000 0.206 331 Q C 1.761 177.369 176.000 -0.652 0.000 0.987 331 Q CA 3.323 58.846 55.803 -0.467 0.000 0.858 331 Q CB -0.311 28.103 28.738 -0.540 0.000 0.905 331 Q HN 0.514 8.613 8.270 -0.284 0.000 0.420 332 A N -1.751 120.572 122.820 -0.828 0.000 1.873 332 A HA -0.267 nan 4.320 nan 0.000 0.215 332 A C 2.146 179.595 177.584 -0.225 0.000 1.186 332 A CA 3.323 55.012 52.037 -0.580 0.000 0.616 332 A CB -0.966 17.844 19.000 -0.316 0.000 0.823 332 A HN -0.405 7.301 8.150 -0.740 0.000 0.442 333 T N 1.092 115.573 114.554 -0.121 0.000 2.821 333 T HA -0.348 nan 4.350 nan 0.000 0.267 333 T C 1.847 176.491 174.700 -0.094 0.000 1.046 333 T CA 4.922 66.991 62.100 -0.052 0.000 1.139 333 T CB -0.629 68.218 68.868 -0.036 0.000 0.871 333 T HN -0.633 7.531 8.240 -0.127 0.000 0.454 334 A N 1.038 123.779 122.820 -0.132 0.000 1.865 334 A HA -0.266 nan 4.320 nan 0.000 0.217 334 A C 1.589 179.112 177.584 -0.101 0.000 1.191 334 A CA 3.411 55.379 52.037 -0.115 0.000 0.623 334 A CB -0.911 18.017 19.000 -0.120 0.000 0.826 334 A HN -0.230 7.822 8.150 -0.165 0.000 0.444 335 V N -0.359 119.493 119.914 -0.103 0.000 2.255 335 V HA -0.501 nan 4.120 nan 0.000 0.247 335 V C 1.967 178.008 176.094 -0.090 0.000 1.051 335 V CA 4.595 66.851 62.300 -0.074 0.000 1.018 335 V CB -0.769 31.054 31.823 -0.000 0.000 0.641 335 V HN -0.393 7.716 8.190 -0.135 0.000 0.445 336 I N -0.981 119.536 120.570 -0.088 0.000 2.208 336 I HA -0.668 nan 4.170 nan 0.000 0.245 336 I C 1.991 178.062 176.117 -0.076 0.000 1.097 336 I CA 4.375 65.627 61.300 -0.080 0.000 1.363 336 I CB -0.501 37.459 38.000 -0.067 0.000 1.051 336 I HN -0.103 8.050 8.210 -0.096 0.000 0.413 337 D N 0.053 120.410 120.400 -0.072 0.000 2.123 337 D HA -0.167 nan 4.640 nan 0.000 0.200 337 D C 2.728 178.959 176.300 -0.114 0.000 0.976 337 D CA 3.701 57.662 54.000 -0.066 0.000 0.831 337 D CB -0.197 40.577 40.800 -0.044 0.000 0.974 337 D HN -0.166 8.161 8.370 -0.072 0.000 0.469 338 V N 1.021 120.848 119.914 -0.145 0.000 2.307 338 V HA -0.305 nan 4.120 nan 0.000 0.245 338 V C 1.830 177.684 176.094 -0.401 0.000 1.045 338 V CA 4.469 66.624 62.300 -0.243 0.000 1.024 338 V CB -0.549 31.175 31.823 -0.164 0.000 0.651 338 V HN 0.052 8.171 8.190 -0.119 0.000 0.449 339 V N -0.671 119.078 119.914 -0.276 0.000 2.392 339 V HA -0.485 nan 4.120 nan 0.000 0.249 339 V C 1.656 177.606 176.094 -0.240 0.000 1.059 339 V CA 4.625 66.765 62.300 -0.266 0.000 1.051 339 V CB -1.435 30.296 31.823 -0.153 0.000 0.658 339 V HN 0.226 8.298 8.190 -0.196 0.000 0.455 340 A N -1.718 120.999 122.820 -0.173 0.000 1.902 340 A HA -0.339 nan 4.320 nan 0.000 0.217 340 A C 1.988 179.490 177.584 -0.136 0.000 1.181 340 A CA 3.486 55.457 52.037 -0.111 0.000 0.623 340 A CB -0.823 18.140 19.000 -0.062 0.000 0.818 340 A HN -0.280 7.771 8.150 -0.155 0.007 0.443 341 E N -1.041 119.023 120.200 -0.226 0.000 2.106 341 E HA -0.259 nan 4.350 nan 0.000 0.192 341 E C 2.080 178.468 176.600 -0.353 0.000 0.984 341 E CA 2.463 58.732 56.400 -0.219 0.000 0.806 341 E CB -0.207 29.362 29.700 -0.219 0.000 0.750 341 E HN -0.640 7.480 8.360 -0.256 0.086 0.458 342 R N -0.960 119.070 120.500 -0.783 0.000 2.096 342 R HA -0.300 nan 4.340 nan 0.000 0.235 342 R C 2.376 178.591 176.300 -0.142 0.000 1.127 342 R CA 2.907 58.555 56.100 -0.754 0.000 0.968 342 R CB -0.473 29.320 30.300 -0.845 0.000 0.861 342 R HN 0.315 7.920 8.270 -0.804 0.183 0.440 343 N N -0.890 117.754 118.700 -0.093 0.000 2.216 343 N HA -0.217 nan 4.740 nan 0.000 0.183 343 N C 1.895 177.501 175.510 0.159 0.000 1.017 343 N CA 2.796 55.896 53.050 0.083 0.000 0.861 343 N CB -0.497 38.020 38.487 0.049 0.000 0.986 343 N HN -0.038 8.139 8.380 -0.182 0.095 0.428 344 K N 1.352 121.810 120.400 0.096 0.000 2.057 344 K HA -0.328 nan 4.320 nan 0.000 0.207 344 K C 1.988 178.684 176.600 0.161 0.000 1.049 344 K CA 3.364 59.716 56.287 0.107 0.000 0.931 344 K CB 0.040 32.589 32.500 0.083 0.000 0.714 344 K HN -0.421 7.766 8.250 0.028 0.080 0.440 345 Y N 0.026 120.385 120.300 0.099 0.000 2.224 345 Y HA -0.430 nan 4.550 nan 0.000 0.289 345 Y C 1.915 177.901 175.900 0.145 0.000 1.146 345 Y CA 3.709 61.898 58.100 0.148 0.000 1.182 345 Y CB 0.166 38.803 38.460 0.295 0.000 0.983 345 Y HN 0.059 8.411 8.280 0.297 0.106 0.524 346 F N -0.151 119.907 119.950 0.180 0.000 2.134 346 F HA -0.433 nan 4.527 nan 0.000 0.299 346 F C 1.773 177.595 175.800 0.035 0.000 1.097 346 F CA 3.305 61.372 58.000 0.111 0.000 1.264 346 F CB 0.054 39.148 39.000 0.158 0.000 1.001 346 F HN -0.112 8.382 8.300 0.459 0.082 0.479 347 E N -1.030 119.124 120.200 -0.076 0.000 2.150 347 E HA -0.312 nan 4.350 nan 0.000 0.193 347 E C 1.866 178.346 176.600 -0.201 0.000 0.985 347 E CA 2.685 58.975 56.400 -0.183 0.000 0.814 347 E CB -0.211 29.476 29.700 -0.023 0.000 0.752 347 E HN -0.377 8.070 8.360 0.145 0.000 0.466 348 E N -2.222 117.877 120.200 -0.169 0.000 2.076 348 E HA -0.106 nan 4.350 nan 0.000 0.190 348 E C 1.847 178.290 176.600 -0.263 0.000 0.979 348 E CA 2.127 58.411 56.400 -0.194 0.000 0.807 348 E CB 0.615 30.202 29.700 -0.187 0.000 0.761 348 E HN -0.202 7.983 8.360 -0.113 0.107 0.454 349 T N -9.118 105.226 114.554 -0.351 0.000 2.971 349 T HA 0.314 nan 4.350 nan 0.000 0.252 349 T C 1.465 176.025 174.700 -0.233 0.000 1.022 349 T CA -0.041 61.869 62.100 -0.318 0.000 0.980 349 T CB 1.454 70.039 68.868 -0.473 0.000 1.044 349 T HN 0.082 8.104 8.240 -0.363 0.000 0.501 350 G N 2.528 111.125 108.800 -0.338 0.000 2.179 350 G HA2 -0.428 nan 3.960 nan 0.000 0.260 350 G HA3 -0.428 nan 3.960 nan 0.000 0.260 350 G C -1.601 173.277 174.900 -0.037 0.000 0.977 350 G CA 0.505 45.377 45.100 -0.381 0.000 0.641 350 G HN 0.321 8.247 8.290 -0.421 0.111 0.533 351 I N 0.654 121.299 120.570 0.124 0.000 2.336 351 I HA 0.264 nan 4.170 nan 0.000 0.292 351 I C -1.580 174.835 176.117 0.497 0.000 0.991 351 I CA -1.020 60.445 61.300 0.276 0.000 1.227 351 I CB 1.124 39.255 38.000 0.218 0.000 1.366 351 I HN -0.828 7.324 8.210 0.014 0.067 0.466 352 Y N 8.966 129.290 120.300 0.040 0.000 2.335 352 Y HA 0.224 nan 4.550 nan 0.000 0.339 352 Y C -2.413 173.356 175.900 -0.218 0.000 0.987 352 Y CA -1.305 56.648 58.100 -0.245 0.000 1.140 352 Y CB 2.345 40.254 38.460 -0.920 0.000 1.173 352 Y HN 0.656 8.924 8.280 -0.020 0.000 0.486 353 I N 8.390 128.739 120.570 -0.368 0.000 2.330 353 I HA 0.270 nan 4.170 nan 0.000 0.289 353 I C -2.358 173.611 176.117 -0.247 0.000 1.001 353 I CA -3.877 57.335 61.300 -0.147 0.000 1.193 353 I CB 1.501 39.493 38.000 -0.012 0.000 1.345 353 I HN 0.322 8.282 8.210 -0.416 0.000 0.461 354 P HA 0.169 nan 4.420 nan 0.000 0.271 354 P C -1.663 175.711 177.300 0.123 0.000 1.216 354 P CA -0.152 63.051 63.100 0.172 0.000 0.771 354 P CB -0.239 31.739 31.700 0.465 0.000 0.864 355 V N -3.032 116.859 119.914 -0.039 0.000 2.667 355 V HA 0.803 nan 4.120 nan 0.000 0.308 355 V C -1.837 174.006 176.094 -0.419 0.000 1.048 355 V CA -3.399 58.834 62.300 -0.112 0.000 0.928 355 V CB 2.732 34.494 31.823 -0.102 0.000 1.004 355 V HN 0.353 8.845 8.190 -0.057 -0.336 0.444 356 C N 4.304 123.345 119.300 -0.432 0.000 2.369 356 C HA 0.692 nan 4.460 nan 0.000 0.322 356 C C -1.615 173.216 174.990 -0.265 0.000 1.258 356 C CA -2.531 56.088 59.018 -0.665 0.000 1.487 356 C CB 1.541 28.859 27.740 -0.703 0.000 2.165 356 C HN 0.682 8.802 8.230 -0.184 0.000 0.483 357 S N 6.774 122.355 115.700 -0.198 0.000 2.439 357 S HA 0.189 nan 4.470 nan 0.000 0.282 357 S C -1.886 172.708 174.600 -0.011 0.000 1.170 357 S CA -0.272 57.900 58.200 -0.047 0.000 1.054 357 S CB 0.856 64.073 63.200 0.027 0.000 0.956 357 S HN 0.295 8.451 8.310 -0.258 0.000 0.490 358 D N 9.155 129.563 120.400 0.014 0.000 2.373 358 D HA 0.322 nan 4.640 nan 0.000 0.227 358 D C -0.002 176.335 176.300 0.061 0.000 1.091 358 D CA -0.993 53.032 54.000 0.041 0.000 0.840 358 D CB 0.667 41.487 40.800 0.033 0.000 1.060 358 D HN 0.065 8.440 8.370 0.008 0.000 0.502 359 G N 5.753 114.600 108.800 0.078 0.000 2.860 359 G HA2 -0.327 nan 3.960 nan 0.000 0.553 359 G HA3 -0.327 nan 3.960 nan 0.000 0.553 359 G C -0.235 174.739 174.900 0.123 0.000 1.439 359 G CA -0.549 44.602 45.100 0.084 0.000 0.879 359 G HN 0.017 8.354 8.290 0.078 0.000 0.545 360 G N -3.121 105.747 108.800 0.113 0.000 2.175 360 G HA2 -0.423 nan 3.960 nan 0.000 0.244 360 G HA3 -0.423 nan 3.960 nan 0.000 0.244 360 G C -0.737 174.333 174.900 0.284 0.000 0.982 360 G CA 0.303 45.498 45.100 0.158 0.000 0.641 360 G HN 0.140 8.477 8.290 0.079 0.000 0.527 361 I N 1.303 121.990 120.570 0.195 0.000 2.301 361 I HA -0.011 nan 4.170 nan 0.000 0.292 361 I C -0.667 175.497 176.117 0.079 0.000 1.046 361 I CA -0.349 61.046 61.300 0.158 0.000 1.282 361 I CB 0.322 38.317 38.000 -0.008 0.000 1.409 361 I HN -0.333 7.882 8.210 0.128 0.072 0.484 362 V N 7.762 127.756 119.914 0.134 0.000 3.565 362 V HA 0.025 nan 4.120 nan 0.000 0.260 362 V C -0.431 175.228 176.094 -0.724 0.000 1.231 362 V CA 1.127 63.231 62.300 -0.326 0.000 1.100 362 V CB 0.497 32.064 31.823 -0.425 0.000 0.807 362 V HN 0.462 9.042 8.190 0.650 0.000 0.454 363 Y N -3.756 116.395 120.300 -0.248 0.000 2.644 363 Y HA 0.289 nan 4.550 nan 0.000 0.338 363 Y C -0.640 175.159 175.900 -0.167 0.000 1.119 363 Y CA -2.777 55.167 58.100 -0.259 0.000 1.060 363 Y CB 2.630 40.850 38.460 -0.401 0.000 1.294 363 Y HN -1.010 7.090 8.280 -0.299 0.000 0.472 364 D N 1.004 121.471 120.400 0.111 0.000 2.149 364 D HA -0.309 nan 4.640 nan 0.000 0.198 364 D C 2.036 178.375 176.300 0.066 0.000 0.990 364 D CA 3.127 57.158 54.000 0.051 0.000 0.839 364 D CB -0.030 40.810 40.800 0.065 0.000 0.948 364 D HN 0.428 8.898 8.370 0.168 0.000 0.460 365 Y N -0.594 119.689 120.300 -0.028 0.000 2.256 365 Y HA -0.380 nan 4.550 nan 0.000 0.288 365 Y C 1.639 177.576 175.900 0.062 0.000 1.155 365 Y CA 3.279 61.383 58.100 0.006 0.000 1.203 365 Y CB -0.133 38.337 38.460 0.017 0.000 0.980 365 Y HN -0.042 8.357 8.280 0.212 0.008 0.530 366 H N -2.298 116.780 119.070 0.013 0.000 2.423 366 H HA -0.208 nan 4.556 nan 0.000 0.297 366 H C 2.328 177.366 175.328 -0.482 0.000 1.075 366 H CA 2.225 58.116 56.048 -0.263 0.000 1.342 366 H CB -0.861 28.799 29.762 -0.171 0.000 1.395 366 H HN -0.404 7.807 8.280 0.124 0.143 0.530 367 M N -0.591 118.901 119.600 -0.179 0.000 2.086 367 M HA -0.414 nan 4.480 nan 0.000 0.261 367 M C 1.854 178.008 176.300 -0.244 0.000 1.067 367 M CA 4.639 59.806 55.300 -0.222 0.000 1.116 367 M CB -0.220 32.284 32.600 -0.160 0.000 1.348 367 M HN -0.297 7.804 8.290 -0.079 0.141 0.407 368 T N 2.424 116.834 114.554 -0.239 0.000 2.746 368 T HA -0.286 nan 4.350 nan 0.000 0.267 368 T C 2.114 176.628 174.700 -0.310 0.000 1.039 368 T CA 4.710 66.658 62.100 -0.253 0.000 1.142 368 T CB -0.704 67.995 68.868 -0.283 0.000 0.866 368 T HN -0.589 7.527 8.240 -0.207 0.000 0.444 369 L N 0.309 121.282 121.223 -0.416 0.000 2.017 369 L HA -0.409 nan 4.340 nan 0.000 0.208 369 L C 1.633 178.301 176.870 -0.337 0.000 1.073 369 L CA 3.274 57.889 54.840 -0.375 0.000 0.745 369 L CB -0.641 41.202 42.059 -0.361 0.000 0.894 369 L HN -0.148 7.736 8.230 -0.463 0.069 0.432 370 A N -0.708 121.816 122.820 -0.493 0.000 1.883 370 A HA -0.347 nan 4.320 nan 0.000 0.217 370 A C 2.105 179.588 177.584 -0.168 0.000 1.186 370 A CA 3.200 55.032 52.037 -0.343 0.000 0.624 370 A CB -0.861 17.889 19.000 -0.416 0.000 0.822 370 A HN -0.012 7.771 8.150 -0.612 0.000 0.444 371 L N -2.350 118.774 121.223 -0.166 0.000 2.017 371 L HA -0.400 nan 4.340 nan 0.000 0.208 371 L C 2.905 179.723 176.870 -0.087 0.000 1.073 371 L CA 2.779 57.559 54.840 -0.099 0.000 0.745 371 L CB -0.483 41.526 42.059 -0.084 0.000 0.894 371 L HN -0.362 7.743 8.230 -0.208 0.000 0.432 372 A N 0.183 122.935 122.820 -0.114 0.000 1.940 372 A HA -0.300 nan 4.320 nan 0.000 0.219 372 A C 1.435 178.969 177.584 -0.083 0.000 1.176 372 A CA 2.659 54.640 52.037 -0.094 0.000 0.631 372 A CB -0.542 18.388 19.000 -0.116 0.000 0.814 372 A HN -0.050 8.009 8.150 -0.150 0.000 0.446 373 M N -4.533 115.008 119.600 -0.098 0.000 2.630 373 M HA -0.227 nan 4.480 nan 0.000 0.254 373 M C 0.588 176.848 176.300 -0.066 0.000 1.092 373 M CA 1.375 56.623 55.300 -0.088 0.000 1.087 373 M CB 0.529 33.075 32.600 -0.090 0.000 1.453 373 M HN -0.333 7.877 8.290 -0.118 0.009 0.509 374 G N -4.551 104.216 108.800 -0.055 0.000 2.260 374 G HA2 -0.276 nan 3.960 nan 0.000 0.179 374 G HA3 -0.276 nan 3.960 nan 0.000 0.179 374 G C -1.650 173.225 174.900 -0.042 0.000 1.002 374 G CA -0.397 44.678 45.100 -0.041 0.000 0.677 374 G HN -0.286 7.770 8.290 -0.060 0.199 0.486 375 A N 0.494 123.278 122.820 -0.060 0.000 2.440 375 A HA 0.027 nan 4.320 nan 0.000 0.251 375 A C -0.493 177.063 177.584 -0.046 0.000 1.089 375 A CA 0.404 52.388 52.037 -0.087 0.000 0.779 375 A CB 0.035 18.972 19.000 -0.105 0.000 1.022 375 A HN -0.529 7.584 8.150 -0.062 0.000 0.492 376 D N 2.611 122.990 120.400 -0.036 0.000 2.162 376 D HA 0.044 nan 4.640 nan 0.000 0.203 376 D C -0.427 176.007 176.300 0.223 0.000 0.967 376 D CA 3.206 57.285 54.000 0.132 0.000 0.840 376 D CB 1.113 42.087 40.800 0.290 0.000 0.972 376 D HN 0.090 8.388 8.370 -0.120 0.000 0.482 377 F N -7.191 112.754 119.950 -0.009 0.000 2.685 377 F HA 0.814 nan 4.527 nan 0.000 0.315 377 F C -2.737 173.053 175.800 -0.015 0.000 1.126 377 F CA -1.938 56.050 58.000 -0.021 0.000 0.950 377 F CB 2.385 41.364 39.000 -0.035 0.000 1.360 377 F HN -0.806 7.225 8.300 -0.448 0.000 0.469 378 I N -1.781 118.876 120.570 0.146 0.000 2.569 378 I HA 0.688 nan 4.170 nan 0.000 0.296 378 I C -2.108 174.109 176.117 0.167 0.000 1.028 378 I CA -1.460 59.870 61.300 0.050 0.000 1.082 378 I CB 3.827 41.823 38.000 -0.007 0.000 1.264 378 I HN 0.701 9.069 8.210 0.263 0.000 0.429 379 M N 5.102 124.779 119.600 0.128 0.000 2.205 379 M HA 0.749 nan 4.480 nan 0.000 0.344 379 M C -2.272 174.138 176.300 0.183 0.000 1.085 379 M CA -0.969 54.450 55.300 0.198 0.000 1.001 379 M CB 2.154 34.846 32.600 0.154 0.000 1.626 379 M HN 0.585 8.910 8.290 0.059 0.000 0.442 380 L N 4.070 125.472 121.223 0.299 0.000 2.401 380 L HA 0.546 nan 4.340 nan 0.000 0.266 380 L C -0.973 176.126 176.870 0.382 0.000 0.991 380 L CA -1.034 53.961 54.840 0.258 0.000 0.818 380 L CB 2.902 45.014 42.059 0.088 0.000 1.321 380 L HN 0.382 8.870 8.230 0.429 0.000 0.413 381 G N 0.353 109.298 108.800 0.243 0.000 2.687 381 G HA2 0.200 nan 3.960 nan 0.000 0.222 381 G HA3 0.200 nan 3.960 nan 0.000 0.222 381 G C 1.018 176.024 174.900 0.177 0.000 1.445 381 G CA 0.974 46.230 45.100 0.260 0.000 0.836 381 G HN 0.480 8.865 8.290 0.158 0.000 0.598 382 R N 1.866 122.348 120.500 -0.029 0.000 2.133 382 R HA -0.424 nan 4.340 nan 0.000 0.247 382 R C 1.558 177.695 176.300 -0.271 0.000 1.151 382 R CA 2.842 58.718 56.100 -0.374 0.000 0.971 382 R CB -0.429 29.572 30.300 -0.498 0.000 0.866 382 R HN 0.060 8.335 8.270 0.009 0.000 0.447 383 Y N -1.629 118.471 120.300 -0.334 0.000 2.114 383 Y HA -0.332 nan 4.550 nan 0.000 0.282 383 Y C 1.578 176.981 175.900 -0.829 0.000 1.165 383 Y CA 2.761 60.551 58.100 -0.516 0.000 1.148 383 Y CB -0.079 38.050 38.460 -0.550 0.000 0.972 383 Y HN -0.297 7.969 8.280 -0.007 0.010 0.504 384 F N -2.762 117.015 119.950 -0.288 0.000 2.512 384 F HA -0.189 nan 4.527 nan 0.000 0.296 384 F C 1.946 177.437 175.800 -0.515 0.000 1.110 384 F CA 2.328 60.035 58.000 -0.490 0.000 1.446 384 F CB -0.559 38.469 39.000 0.046 0.000 1.092 384 F HN -0.585 7.747 8.300 0.055 0.000 0.554 385 A N -0.360 122.367 122.820 -0.155 0.000 2.172 385 A HA -0.227 nan 4.320 nan 0.000 0.216 385 A C 1.756 179.259 177.584 -0.136 0.000 1.154 385 A CA 2.589 54.584 52.037 -0.069 0.000 0.701 385 A CB -1.108 17.946 19.000 0.089 0.000 0.789 385 A HN -0.156 7.830 8.150 -0.114 0.096 0.465 386 R N -3.128 117.140 120.500 -0.386 0.000 2.193 386 R HA -0.105 nan 4.340 nan 0.000 0.213 386 R C 0.630 176.880 176.300 -0.083 0.000 1.055 386 R CA 1.469 57.407 56.100 -0.270 0.000 0.995 386 R CB 0.243 30.283 30.300 -0.433 0.000 0.893 386 R HN -0.496 7.336 8.270 -0.640 0.054 0.459 387 F N -1.428 118.506 119.950 -0.026 0.000 2.444 387 F HA 0.049 nan 4.527 nan 0.000 0.331 387 F C 1.535 177.407 175.800 0.120 0.000 1.167 387 F CA -2.384 55.605 58.000 -0.017 0.000 1.262 387 F CB -0.469 38.534 39.000 0.004 0.000 1.196 387 F HN -0.631 7.189 8.300 -0.555 0.147 0.583 388 E N 2.213 122.633 120.200 0.367 0.000 2.160 388 E HA -0.358 nan 4.350 nan 0.000 0.195 388 E C 1.717 178.456 176.600 0.232 0.000 0.991 388 E CA 3.156 59.767 56.400 0.351 0.000 0.810 388 E CB -0.063 29.795 29.700 0.263 0.000 0.742 388 E HN 0.615 9.029 8.360 0.276 0.112 0.466 389 E N -2.808 117.521 120.200 0.215 0.000 2.435 389 E HA -0.088 nan 4.350 nan 0.000 0.195 389 E C -0.518 176.169 176.600 0.145 0.000 1.029 389 E CA 0.671 57.161 56.400 0.151 0.000 0.865 389 E CB -0.418 29.349 29.700 0.111 0.000 0.833 389 E HN 0.329 8.802 8.360 0.268 0.047 0.510 390 S N -0.086 115.718 115.700 0.174 0.000 2.573 390 S HA 0.022 nan 4.470 nan 0.000 0.277 390 S C -0.301 174.358 174.600 0.098 0.000 1.346 390 S CA -1.646 56.624 58.200 0.117 0.000 1.034 390 S CB 0.755 64.011 63.200 0.093 0.000 0.879 390 S HN -0.631 7.704 8.310 0.220 0.106 0.528 391 P HA 0.017 nan 4.420 nan 0.000 0.234 391 P C -0.698 176.665 177.300 0.105 0.000 1.167 391 P CA 0.531 63.685 63.100 0.090 0.000 0.763 391 P CB -0.040 31.717 31.700 0.094 0.000 0.835 392 T N -2.088 112.520 114.554 0.089 0.000 2.788 392 T HA 0.128 nan 4.350 nan 0.000 0.280 392 T C -0.681 174.111 174.700 0.154 0.000 0.984 392 T CA -1.535 60.658 62.100 0.155 0.000 0.972 392 T CB 1.523 70.471 68.868 0.134 0.000 1.039 392 T HN -0.664 7.548 8.240 0.056 0.062 0.530 393 R N -0.120 120.486 120.500 0.177 0.000 2.410 393 R HA 0.202 nan 4.340 nan 0.000 0.288 393 R C -0.388 175.987 176.300 0.125 0.000 1.051 393 R CA -0.464 55.715 56.100 0.132 0.000 1.021 393 R CB 1.296 31.671 30.300 0.126 0.000 1.032 393 R HN -0.075 8.490 8.270 0.228 -0.159 0.481 394 K N 1.671 122.103 120.400 0.053 0.000 2.205 394 K HA 0.288 nan 4.320 nan 0.000 0.279 394 K C -0.750 175.852 176.600 0.002 0.000 1.027 394 K CA 0.113 56.393 56.287 -0.012 0.000 0.932 394 K CB 0.972 33.376 32.500 -0.161 0.000 1.032 394 K HN 0.145 8.415 8.250 0.033 0.000 0.466 395 V N 6.406 126.320 119.914 -0.000 0.000 2.577 395 V HA 0.214 nan 4.120 nan 0.000 0.303 395 V C -0.984 175.052 176.094 -0.097 0.000 1.042 395 V CA -0.650 61.632 62.300 -0.030 0.000 0.872 395 V CB 3.548 35.369 31.823 -0.004 0.000 0.998 395 V HN 0.851 8.925 8.190 -0.001 0.116 0.423 396 T N 9.226 123.729 114.554 -0.085 0.000 2.727 396 T HA 0.451 nan 4.350 nan 0.000 0.298 396 T C -0.408 174.233 174.700 -0.098 0.000 0.942 396 T CA 0.205 62.254 62.100 -0.084 0.000 0.997 396 T CB -0.491 68.342 68.868 -0.059 0.000 0.917 396 T HN 0.385 8.586 8.240 -0.064 0.000 0.487 397 I N 7.653 128.150 120.570 -0.122 0.000 2.371 397 I HA 0.140 nan 4.170 nan 0.000 0.282 397 I C -0.665 175.406 176.117 -0.076 0.000 1.031 397 I CA -0.822 60.402 61.300 -0.126 0.000 1.180 397 I CB 0.659 38.532 38.000 -0.210 0.000 1.336 397 I HN 0.976 9.015 8.210 -0.121 0.099 0.467 398 N N 8.565 127.233 118.700 -0.053 0.000 2.666 398 N HA -0.460 nan 4.740 nan 0.000 0.274 398 N C -0.152 175.342 175.510 -0.027 0.000 1.043 398 N CA 0.627 53.657 53.050 -0.034 0.000 0.782 398 N CB -1.244 37.227 38.487 -0.027 0.000 0.912 398 N HN 0.887 9.235 8.380 -0.053 0.000 0.556 399 G N -1.543 107.242 108.800 -0.025 0.000 2.317 399 G HA2 -0.408 nan 3.960 nan 0.000 0.227 399 G HA3 -0.408 nan 3.960 nan 0.000 0.227 399 G C -0.798 174.094 174.900 -0.012 0.000 1.042 399 G CA -0.258 44.833 45.100 -0.015 0.000 0.623 399 G HN 0.076 8.349 8.290 -0.029 0.000 0.509 400 S N 3.875 119.562 115.700 -0.022 0.000 2.429 400 S HA 0.171 nan 4.470 nan 0.000 0.302 400 S C -1.117 173.468 174.600 -0.025 0.000 1.115 400 S CA -0.679 57.513 58.200 -0.012 0.000 1.095 400 S CB 1.331 64.522 63.200 -0.014 0.000 0.987 400 S HN -0.349 7.865 8.310 -0.033 0.076 0.474 401 V N 6.824 126.743 119.914 0.009 0.000 2.488 401 V HA 0.346 nan 4.120 nan 0.000 0.277 401 V C -0.595 175.529 176.094 0.049 0.000 1.046 401 V CA 0.274 62.568 62.300 -0.010 0.000 0.986 401 V CB -0.120 31.681 31.823 -0.036 0.000 0.989 401 V HN 0.819 9.033 8.190 0.041 0.000 0.475 402 M N 6.953 126.557 119.600 0.007 0.000 2.819 402 M HA 0.849 nan 4.480 nan 0.000 0.300 402 M C -1.101 175.289 176.300 0.150 0.000 1.237 402 M CA -2.137 53.211 55.300 0.080 0.000 0.813 402 M CB 3.647 36.229 32.600 -0.030 0.000 1.755 402 M HN 1.030 9.173 8.290 -0.049 0.117 0.484 403 K N -0.884 119.667 120.400 0.252 0.000 2.426 403 K HA 0.606 nan 4.320 nan 0.000 0.251 403 K C -1.082 175.730 176.600 0.353 0.000 0.941 403 K CA -1.380 55.063 56.287 0.260 0.000 0.808 403 K CB 3.551 36.179 32.500 0.213 0.000 1.265 403 K HN 0.581 8.987 8.250 0.261 0.000 0.432 404 E N 1.561 121.949 120.200 0.313 0.000 2.383 404 E HA 0.174 nan 4.350 nan 0.000 0.264 404 E C -1.547 175.170 176.600 0.194 0.000 1.050 404 E CA 0.342 56.887 56.400 0.240 0.000 0.896 404 E CB 1.409 31.302 29.700 0.322 0.000 0.982 404 E HN 0.101 8.625 8.360 0.274 0.000 0.424 405 Y N 4.877 125.171 120.300 -0.009 0.000 2.358 405 Y HA 0.190 nan 4.550 nan 0.000 0.324 405 Y C -2.925 172.970 175.900 -0.009 0.000 1.123 405 Y CA -1.153 56.861 58.100 -0.143 0.000 1.067 405 Y CB 3.207 41.596 38.460 -0.118 0.000 1.230 405 Y HN 0.040 8.381 8.280 0.101 0.000 0.429 406 W N 3.696 124.618 121.300 -0.631 0.000 3.033 406 W HA 0.670 nan 4.660 nan 0.000 0.336 406 W C -1.831 174.322 176.519 -0.610 0.000 1.173 406 W CA -2.347 54.709 57.345 -0.482 0.000 1.185 406 W CB 2.673 31.965 29.460 -0.279 0.000 1.425 406 W HN -0.269 7.022 8.180 -1.481 0.000 0.536 407 G N -0.496 108.172 108.800 -0.221 0.000 2.539 407 G HA2 0.047 nan 3.960 nan 0.000 0.258 407 G HA3 0.047 nan 3.960 nan 0.000 0.258 407 G C -0.288 174.584 174.900 -0.047 0.000 1.202 407 G CA -1.395 43.584 45.100 -0.201 0.000 0.851 407 G HN 0.357 8.510 8.290 -0.033 0.118 0.556 408 E N 0.962 121.121 120.200 -0.069 0.000 2.204 408 E HA -0.195 nan 4.350 nan 0.000 0.195 408 E C 1.577 178.198 176.600 0.035 0.000 0.990 408 E CA 1.983 58.383 56.400 -0.000 0.000 0.821 408 E CB -0.275 29.419 29.700 -0.010 0.000 0.750 408 E HN 0.261 8.559 8.360 -0.103 0.000 0.477 409 G N -1.723 107.089 108.800 0.021 0.000 3.383 409 G HA2 0.069 nan 3.960 nan 0.000 0.251 409 G HA3 0.069 nan 3.960 nan 0.000 0.251 409 G C -0.871 174.043 174.900 0.022 0.000 1.203 409 G CA -0.815 44.296 45.100 0.019 0.000 0.852 409 G HN -0.055 8.215 8.290 0.007 0.024 0.531 410 S N 0.063 115.791 115.700 0.045 0.000 2.669 410 S HA 0.086 nan 4.470 nan 0.000 0.270 410 S C 1.229 175.824 174.600 -0.008 0.000 1.225 410 S CA -0.396 57.823 58.200 0.032 0.000 0.991 410 S CB 2.088 65.336 63.200 0.080 0.000 0.987 410 S HN -0.599 7.594 8.310 0.078 0.164 0.552 411 S N 0.952 116.627 115.700 -0.041 0.000 2.871 411 S HA 0.048 nan 4.470 nan 0.000 0.254 411 S C -0.777 173.750 174.600 -0.123 0.000 1.088 411 S CA 0.745 58.906 58.200 -0.064 0.000 1.166 411 S CB -0.874 62.292 63.200 -0.057 0.000 0.826 411 S HN 0.349 8.636 8.310 -0.039 0.000 0.471 433 V N -4.800 115.141 119.914 0.044 0.000 3.234 433 V HA 0.646 nan 4.120 nan 0.000 0.317 433 V C -2.046 174.093 176.094 0.074 0.000 1.081 433 V CA -2.585 59.750 62.300 0.059 0.000 1.037 433 V CB 3.368 35.246 31.823 0.092 0.000 1.148 433 V HN 0.031 8.245 8.190 0.041 0.000 0.453 434 D N -0.441 119.998 120.400 0.064 0.000 2.613 434 D HA 0.647 nan 4.640 nan 0.000 0.230 434 D C -1.841 174.448 176.300 -0.020 0.000 1.365 434 D CA 0.016 54.051 54.000 0.059 0.000 0.976 434 D CB 2.015 42.809 40.800 -0.010 0.000 1.415 434 D HN -0.266 8.133 8.370 0.049 0.000 0.589 435 S N 4.359 120.028 115.700 -0.050 0.000 3.888 435 S HA 0.343 nan 4.470 nan 0.000 0.307 435 S C -2.327 172.017 174.600 -0.427 0.000 1.122 435 S CA -0.634 57.469 58.200 -0.163 0.000 1.197 435 S CB 1.572 64.810 63.200 0.064 0.000 1.533 435 S HN 0.785 8.999 8.310 0.027 0.113 0.696 436 Y N -1.930 118.454 120.300 0.141 0.000 2.562 436 Y HA 0.502 nan 4.550 nan 0.000 0.345 436 Y C -1.463 174.461 175.900 0.041 0.000 1.045 436 Y CA -1.059 57.107 58.100 0.110 0.000 1.028 436 Y CB 3.458 41.966 38.460 0.080 0.000 1.297 436 Y HN -0.285 8.101 8.280 0.178 0.000 0.463 437 V N -3.621 116.405 119.914 0.187 0.000 2.769 437 V HA 0.718 nan 4.120 nan 0.000 0.312 437 V C -2.655 173.481 176.094 0.071 0.000 1.061 437 V CA -4.644 57.672 62.300 0.027 0.000 0.931 437 V CB 2.414 34.160 31.823 -0.128 0.000 1.010 437 V HN 0.722 9.064 8.190 0.253 0.000 0.433 438 P HA 0.093 nan 4.420 nan 0.000 0.271 438 P C -1.901 175.443 177.300 0.073 0.000 1.220 438 P CA -0.454 62.678 63.100 0.053 0.000 0.768 438 P CB 0.378 32.088 31.700 0.016 0.000 0.848 439 Y N 5.328 125.632 120.300 0.006 0.000 2.526 439 Y HA -0.316 nan 4.550 nan 0.000 0.330 439 Y C -1.187 174.730 175.900 0.030 0.000 1.156 439 Y CA 1.244 59.358 58.100 0.024 0.000 1.419 439 Y CB 0.368 38.849 38.460 0.034 0.000 1.250 439 Y HN -0.398 8.029 8.280 0.245 0.000 0.540 440 A N 6.777 129.297 122.820 -0.499 0.000 2.469 440 A HA 0.188 nan 4.320 nan 0.000 0.245 440 A C -1.331 175.950 177.584 -0.506 0.000 1.221 440 A CA -0.227 51.595 52.037 -0.358 0.000 0.946 440 A CB 2.399 21.358 19.000 -0.068 0.000 1.049 440 A HN 0.629 8.424 8.150 -0.428 0.098 0.529 441 G N -0.901 107.274 108.800 -1.043 0.000 2.482 441 G HA2 -0.333 nan 3.960 nan 0.000 0.214 441 G HA3 -0.333 nan 3.960 nan 0.000 0.214 441 G C -1.524 173.246 174.900 -0.217 0.000 1.271 441 G CA -0.544 44.208 45.100 -0.580 0.000 0.944 441 G HN -0.806 6.390 8.290 -1.823 0.000 0.568 442 K N 1.334 121.636 120.400 -0.163 0.000 2.237 442 K HA 0.053 nan 4.320 nan 0.000 0.270 442 K C 0.598 176.918 176.600 -0.467 0.000 1.015 442 K CA -0.468 55.714 56.287 -0.175 0.000 0.949 442 K CB 0.481 32.917 32.500 -0.106 0.000 0.976 442 K HN 0.231 8.394 8.250 -0.144 0.000 0.472 443 L N 3.620 124.517 121.223 -0.543 0.000 1.989 443 L HA -0.402 nan 4.340 nan 0.000 0.211 443 L C 0.746 177.263 176.870 -0.588 0.000 1.071 443 L CA 3.712 57.984 54.840 -0.947 0.000 0.749 443 L CB 0.056 41.912 42.059 -0.338 0.000 0.890 443 L HN 0.253 8.787 8.230 -0.268 -0.465 0.431 444 K N -1.148 119.072 120.400 -0.301 0.000 2.032 444 K HA -0.538 nan 4.320 nan 0.000 0.218 444 K C 1.567 178.054 176.600 -0.188 0.000 1.054 444 K CA 4.044 60.216 56.287 -0.190 0.000 0.941 444 K CB -0.854 31.567 32.500 -0.133 0.000 0.720 444 K HN 0.299 8.402 8.250 -0.245 0.000 0.449 445 D N -3.213 117.067 120.400 -0.201 0.000 2.144 445 D HA -0.240 nan 4.640 nan 0.000 0.199 445 D C 2.631 178.837 176.300 -0.157 0.000 0.984 445 D CA 3.327 57.234 54.000 -0.155 0.000 0.834 445 D CB -0.732 39.986 40.800 -0.137 0.000 0.955 445 D HN 0.199 8.439 8.370 -0.218 0.000 0.465 446 N N 0.347 118.891 118.700 -0.259 0.000 2.135 446 N HA -0.142 nan 4.740 nan 0.000 0.186 446 N C 2.299 177.782 175.510 -0.045 0.000 1.027 446 N CA 2.944 55.883 53.050 -0.184 0.000 0.849 446 N CB 0.348 38.655 38.487 -0.299 0.000 1.002 446 N HN -0.681 7.439 8.380 -0.401 0.019 0.425 447 V N 1.263 121.139 119.914 -0.065 0.000 2.332 447 V HA -0.473 nan 4.120 nan 0.000 0.248 447 V C 1.608 177.731 176.094 0.049 0.000 1.055 447 V CA 4.746 67.107 62.300 0.101 0.000 1.038 447 V CB -0.863 31.021 31.823 0.102 0.000 0.651 447 V HN 0.334 8.377 8.190 -0.245 0.000 0.450 448 E N -0.876 119.317 120.200 -0.013 0.000 2.085 448 E HA -0.460 nan 4.350 nan 0.000 0.194 448 E C 1.955 178.552 176.600 -0.004 0.000 0.994 448 E CA 3.530 59.919 56.400 -0.018 0.000 0.801 448 E CB -0.201 29.471 29.700 -0.046 0.000 0.743 448 E HN -0.145 8.183 8.360 -0.053 0.000 0.453 449 A N -1.319 121.499 122.820 -0.003 0.000 1.902 449 A HA -0.252 nan 4.320 nan 0.000 0.217 449 A C 2.357 179.960 177.584 0.031 0.000 1.181 449 A CA 2.974 55.016 52.037 0.007 0.000 0.623 449 A CB -0.837 18.164 19.000 0.002 0.000 0.818 449 A HN -0.531 7.523 8.150 -0.018 0.086 0.443 450 S N 0.019 115.759 115.700 0.066 0.000 2.348 450 S HA -0.341 nan 4.470 nan 0.000 0.221 450 S C 2.320 176.940 174.600 0.033 0.000 1.033 450 S CA 3.583 61.828 58.200 0.075 0.000 1.010 450 S CB -0.003 63.279 63.200 0.137 0.000 0.891 450 S HN -0.367 7.993 8.310 0.084 0.000 0.442 451 L N 0.306 121.546 121.223 0.028 0.000 2.201 451 L HA -0.371 nan 4.340 nan 0.000 0.212 451 L C 1.832 178.705 176.870 0.004 0.000 1.105 451 L CA 2.783 57.629 54.840 0.010 0.000 0.775 451 L CB -0.650 41.416 42.059 0.012 0.000 0.913 451 L HN 0.402 8.657 8.230 0.042 0.000 0.440 452 N N -0.549 118.155 118.700 0.006 0.000 2.188 452 N HA -0.261 nan 4.740 nan 0.000 0.184 452 N C 1.941 177.454 175.510 0.006 0.000 1.018 452 N CA 3.117 56.168 53.050 0.002 0.000 0.858 452 N CB -0.594 37.892 38.487 -0.002 0.000 0.989 452 N HN -0.188 8.179 8.380 0.009 0.019 0.426 453 K N 1.132 121.539 120.400 0.013 0.000 2.155 453 K HA -0.151 nan 4.320 nan 0.000 0.203 453 K C 2.183 178.796 176.600 0.022 0.000 1.052 453 K CA 3.008 59.308 56.287 0.022 0.000 0.948 453 K CB 0.067 32.586 32.500 0.031 0.000 0.728 453 K HN -0.695 7.555 8.250 0.015 0.009 0.448 454 V N 0.091 120.009 119.914 0.007 0.000 2.379 454 V HA -0.412 nan 4.120 nan 0.000 0.245 454 V C 1.872 177.960 176.094 -0.011 0.000 1.044 454 V CA 4.380 66.673 62.300 -0.011 0.000 1.036 454 V CB -0.719 31.088 31.823 -0.028 0.000 0.664 454 V HN -0.358 7.718 8.190 0.006 0.118 0.453 455 K N -0.760 119.636 120.400 -0.006 0.000 2.097 455 K HA -0.382 nan 4.320 nan 0.000 0.206 455 K C 2.712 179.312 176.600 -0.001 0.000 1.049 455 K CA 3.702 59.986 56.287 -0.006 0.000 0.933 455 K CB -0.344 32.153 32.500 -0.005 0.000 0.717 455 K HN 0.095 8.343 8.250 -0.003 0.000 0.442 456 S N -0.078 115.625 115.700 0.006 0.000 2.355 456 S HA -0.219 nan 4.470 nan 0.000 0.222 456 S C 2.200 176.811 174.600 0.018 0.000 1.031 456 S CA 3.916 62.122 58.200 0.011 0.000 0.993 456 S CB -0.263 62.946 63.200 0.014 0.000 0.859 456 S HN -0.299 8.015 8.310 0.007 0.000 0.453 457 T N 5.208 119.778 114.554 0.027 0.000 2.720 457 T HA -0.313 nan 4.350 nan 0.000 0.268 457 T C 2.129 176.836 174.700 0.011 0.000 1.037 457 T CA 4.347 66.470 62.100 0.039 0.000 1.144 457 T CB -0.507 68.391 68.868 0.050 0.000 0.864 457 T HN -0.417 7.839 8.240 0.027 0.000 0.444 458 M N 0.738 120.334 119.600 -0.007 0.000 2.080 458 M HA -0.426 nan 4.480 nan 0.000 0.260 458 M C 2.200 178.497 176.300 -0.004 0.000 1.068 458 M CA 4.492 59.783 55.300 -0.015 0.000 1.109 458 M CB -0.154 32.435 32.600 -0.019 0.000 1.342 458 M HN 0.004 8.287 8.290 -0.008 0.003 0.405 459 c N -1.170 117.431 118.600 0.001 0.000 2.432 459 c HA -0.331 nan 4.570 nan 0.000 0.280 459 c C 1.941 176.036 174.090 0.008 0.000 1.353 459 c CA 3.953 60.284 56.329 0.003 0.000 1.766 459 c CB -2.071 40.441 42.510 0.003 0.000 1.924 459 c HN -0.102 8.059 8.230 0.001 0.069 0.509 460 N N -0.366 118.343 118.700 0.015 0.000 2.381 460 N HA -0.170 nan 4.740 nan 0.000 0.182 460 N C 0.960 176.482 175.510 0.020 0.000 1.025 460 N CA 3.346 56.409 53.050 0.022 0.000 0.888 460 N CB -0.062 38.447 38.487 0.037 0.000 0.965 460 N HN 0.112 8.380 8.380 0.017 0.121 0.438 461 C N -4.650 114.658 119.300 0.013 0.000 2.791 461 C HA 0.186 nan 4.460 nan 0.000 0.270 461 C C 0.054 175.046 174.990 0.004 0.000 1.257 461 C CA -0.789 58.234 59.018 0.008 0.000 1.699 461 C CB -1.366 26.373 27.740 -0.002 0.000 1.904 461 C HN -0.402 7.677 8.230 0.010 0.157 0.603 462 G N -0.406 108.396 108.800 0.004 0.000 2.272 462 G HA2 -0.408 nan 3.960 nan 0.000 0.280 462 G HA3 -0.408 nan 3.960 nan 0.000 0.280 462 G C -1.802 173.097 174.900 -0.002 0.000 1.067 462 G CA 0.337 45.438 45.100 0.002 0.000 0.902 462 G HN -0.160 7.902 8.290 0.005 0.231 0.500 463 A N -0.691 122.127 122.820 -0.005 0.000 2.356 463 A HA 0.679 nan 4.320 nan 0.000 0.310 463 A C -1.253 176.326 177.584 -0.009 0.000 1.075 463 A CA -0.810 51.222 52.037 -0.008 0.000 0.746 463 A CB 2.231 21.224 19.000 -0.012 0.000 1.221 463 A HN -0.395 7.753 8.150 -0.005 0.000 0.443 464 L N 0.679 121.896 121.223 -0.010 0.000 2.616 464 L HA 0.278 nan 4.340 nan 0.000 0.229 464 L C -0.576 176.286 176.870 -0.013 0.000 1.110 464 L CA -0.139 54.695 54.840 -0.010 0.000 0.884 464 L CB 0.199 42.252 42.059 -0.009 0.000 1.115 464 L HN 0.870 9.530 8.230 -0.009 -0.436 0.481 465 T N -6.840 107.706 114.554 -0.014 0.000 2.864 465 T HA 0.480 nan 4.350 nan 0.000 0.299 465 T C 0.430 175.120 174.700 -0.016 0.000 1.166 465 T CA -0.857 61.233 62.100 -0.016 0.000 1.007 465 T CB 3.464 72.321 68.868 -0.020 0.000 1.219 465 T HN -0.865 7.325 8.240 -0.014 0.041 0.506 466 I N 0.554 121.116 120.570 -0.014 0.000 2.179 466 I HA -0.281 nan 4.170 nan 0.000 0.242 466 I C -0.791 175.319 176.117 -0.012 0.000 1.088 466 I CA 5.484 66.777 61.300 -0.012 0.000 1.357 466 I CB -2.043 35.958 38.000 0.002 0.000 1.051 466 I HN 0.454 8.657 8.210 -0.013 0.000 0.409 467 P HA -0.266 nan 4.420 nan 0.000 0.216 467 P C 1.620 178.911 177.300 -0.016 0.000 1.150 467 P CA 3.138 66.226 63.100 -0.021 0.000 0.837 467 P CB -0.429 31.248 31.700 -0.038 0.000 0.786 468 Q N -2.485 117.306 119.800 -0.015 0.000 2.079 468 Q HA -0.329 nan 4.340 nan 0.000 0.200 468 Q C 2.449 178.442 176.000 -0.012 0.000 0.974 468 Q CA 3.150 58.946 55.803 -0.011 0.000 0.840 468 Q CB -0.057 28.674 28.738 -0.011 0.000 0.898 468 Q HN -0.680 7.574 8.270 -0.017 0.006 0.430 469 L N 0.413 121.626 121.223 -0.017 0.000 2.012 469 L HA -0.418 nan 4.340 nan 0.000 0.210 469 L C 1.768 178.623 176.870 -0.024 0.000 1.073 469 L CA 3.380 58.206 54.840 -0.023 0.000 0.748 469 L CB -0.241 41.798 42.059 -0.033 0.000 0.891 469 L HN -0.129 8.018 8.230 -0.017 0.072 0.431 470 Q N -2.150 117.638 119.800 -0.020 0.000 2.226 470 Q HA -0.289 nan 4.340 nan 0.000 0.204 470 Q C 1.721 177.715 176.000 -0.010 0.000 0.975 470 Q CA 2.786 58.578 55.803 -0.017 0.000 0.866 470 Q CB -0.123 28.611 28.738 -0.006 0.000 0.915 470 Q HN 0.292 8.551 8.270 -0.017 0.000 0.440 471 S N -2.826 112.871 115.700 -0.005 0.000 2.483 471 S HA -0.024 nan 4.470 nan 0.000 0.221 471 S C 1.412 176.013 174.600 0.002 0.000 1.030 471 S CA 1.301 59.502 58.200 0.002 0.000 0.925 471 S CB 1.015 64.219 63.200 0.006 0.000 0.795 471 S HN -0.515 7.652 8.310 -0.007 0.139 0.511 472 K N 0.434 120.833 120.400 -0.002 0.000 2.262 472 K HA 0.024 nan 4.320 nan 0.000 0.200 472 K C 0.317 176.917 176.600 -0.001 0.000 1.049 472 K CA 0.093 56.380 56.287 -0.000 0.000 0.979 472 K CB 0.767 33.266 32.500 -0.001 0.000 0.773 472 K HN -0.207 8.040 8.250 -0.006 0.000 0.474 473 A N 0.288 123.103 122.820 -0.008 0.000 2.567 473 A HA -0.119 nan 4.320 nan 0.000 0.240 473 A C -0.851 176.734 177.584 0.002 0.000 1.053 473 A CA 1.095 53.126 52.037 -0.010 0.000 0.755 473 A CB 0.302 19.284 19.000 -0.030 0.000 0.978 473 A HN -0.262 7.880 8.150 -0.013 0.000 0.507 474 K N 5.161 125.570 120.400 0.014 0.000 2.404 474 K HA 0.274 nan 4.320 nan 0.000 0.257 474 K C -1.634 174.993 176.600 0.045 0.000 1.026 474 K CA -1.236 55.067 56.287 0.028 0.000 0.951 474 K CB 0.911 33.429 32.500 0.030 0.000 1.203 474 K HN 0.377 8.635 8.250 0.014 0.000 0.446 475 I N 4.093 124.694 120.570 0.052 0.000 2.336 475 I HA 0.495 nan 4.170 nan 0.000 0.292 475 I C -0.723 175.484 176.117 0.151 0.000 0.991 475 I CA -0.948 60.410 61.300 0.097 0.000 1.227 475 I CB 0.853 38.882 38.000 0.048 0.000 1.366 475 I HN 0.341 8.575 8.210 0.040 0.000 0.466 476 T N 8.485 123.148 114.554 0.182 0.000 2.908 476 T HA 0.421 nan 4.350 nan 0.000 0.290 476 T C -1.841 172.910 174.700 0.085 0.000 1.034 476 T CA -1.938 60.236 62.100 0.124 0.000 1.010 476 T CB 2.561 71.467 68.868 0.063 0.000 1.068 476 T HN 0.512 8.868 8.240 0.193 0.000 0.481 477 L N 3.630 124.797 121.223 -0.094 0.000 2.375 477 L HA 0.642 nan 4.340 nan 0.000 0.271 477 L C -0.903 175.836 176.870 -0.219 0.000 1.107 477 L CA -0.484 54.125 54.840 -0.385 0.000 0.806 477 L CB 1.491 43.281 42.059 -0.449 0.000 1.146 477 L HN 0.191 8.389 8.230 -0.053 0.000 0.447 478 V N 5.788 125.559 119.914 -0.237 0.000 2.581 478 V HA 0.239 nan 4.120 nan 0.000 0.303 478 V C -0.764 175.265 176.094 -0.109 0.000 1.041 478 V CA -1.754 60.477 62.300 -0.115 0.000 0.907 478 V CB 2.551 34.339 31.823 -0.059 0.000 0.994 478 V HN 0.564 8.446 8.190 -0.362 0.090 0.442 479 S N 4.904 120.566 115.700 -0.063 0.000 2.576 479 S HA 0.114 nan 4.470 nan 0.000 0.276 479 S C 1.687 176.271 174.600 -0.027 0.000 1.339 479 S CA -0.034 58.140 58.200 -0.045 0.000 1.039 479 S CB 1.617 64.800 63.200 -0.028 0.000 0.902 479 S HN 0.294 8.574 8.310 -0.049 0.000 0.516 480 S N 3.086 118.778 115.700 -0.015 0.000 2.380 480 S HA -0.307 nan 4.470 nan 0.000 0.229 480 S C 1.896 176.497 174.600 0.002 0.000 1.043 480 S CA 2.351 60.551 58.200 0.000 0.000 1.038 480 S CB -0.287 62.918 63.200 0.007 0.000 0.872 480 S HN 0.342 8.644 8.310 -0.014 0.000 0.456 481 V N 3.126 123.040 119.914 -0.001 0.000 2.515 481 V HA -0.188 nan 4.120 nan 0.000 0.250 481 V C 1.372 177.465 176.094 -0.001 0.000 1.058 481 V CA 2.230 64.530 62.300 -0.000 0.000 1.064 481 V CB -0.731 31.091 31.823 -0.002 0.000 0.675 481 V HN 0.115 8.294 8.190 -0.004 0.009 0.461 482 S N -1.570 114.126 115.700 -0.005 0.000 2.469 482 S HA -0.173 nan 4.470 nan 0.000 0.238 482 S C 0.200 174.800 174.600 0.000 0.000 0.998 482 S CA 2.684 60.880 58.200 -0.006 0.000 0.957 482 S CB 0.268 63.461 63.200 -0.012 0.000 0.764 482 S HN -0.387 7.795 8.310 -0.009 0.123 0.514 483 I N 0.000 120.575 120.570 0.008 0.000 2.984 483 I HA 0.000 nan 4.170 nan 0.000 0.288 483 I CA 0.000 61.313 61.300 0.022 0.000 1.566 483 I CB 0.000 38.021 38.000 0.035 0.000 1.214 483 I HN 0.000 8.036 8.210 0.006 0.178 0.494