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_B 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 XXXXXXXXXX XXDSYVPYAG 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 0.000 177.496 177.584 -0.146 0.000 1.274 2 A CA 0.000 51.972 52.037 -0.108 0.000 0.836 2 A CB 0.000 18.877 19.000 -0.204 0.000 0.831 3 K N 0.445 120.674 120.400 -0.284 0.000 2.221 3 K HA 0.707 5.026 4.320 -0.002 0.000 0.258 3 K C -1.720 174.569 176.600 -0.519 0.000 0.944 3 K CA -0.327 55.794 56.287 -0.276 0.000 0.823 3 K CB 0.908 33.266 32.500 -0.237 0.000 1.113 3 K HN 0.601 nan 8.250 nan 0.000 0.431 4 Y N 1.335 121.473 120.300 -0.270 0.000 2.630 4 Y HA 0.386 4.935 4.550 -0.002 0.000 0.337 4 Y C -0.780 174.838 175.900 -0.470 0.000 1.051 4 Y CA -0.709 57.248 58.100 -0.238 0.000 1.121 4 Y CB 1.192 39.608 38.460 -0.072 0.000 1.299 4 Y HN 0.411 nan 8.280 nan 0.000 0.498 5 Y N -0.104 120.299 120.300 0.173 0.000 2.446 5 Y HA 0.304 4.853 4.550 -0.001 0.000 0.338 5 Y C 0.758 176.709 175.900 0.085 0.000 1.055 5 Y CA -1.147 57.011 58.100 0.096 0.000 1.101 5 Y CB 0.960 39.454 38.460 0.055 0.000 1.221 5 Y HN 0.542 nan 8.280 nan 0.000 0.460 6 N N 1.663 120.475 118.700 0.187 0.000 2.567 6 N HA -0.056 4.683 4.740 -0.002 0.000 0.195 6 N C -0.404 175.179 175.510 0.122 0.000 1.242 6 N CA 0.561 53.684 53.050 0.121 0.000 0.884 6 N CB 0.202 38.743 38.487 0.089 0.000 1.007 6 N HN 0.767 nan 8.380 nan 0.000 0.450 7 E N 0.097 120.387 120.200 0.151 0.000 2.401 7 E HA 0.196 4.545 4.350 -0.002 0.000 0.283 7 E C -2.752 173.885 176.600 0.061 0.000 1.053 7 E CA -1.219 55.247 56.400 0.110 0.000 0.842 7 E CB 1.702 31.479 29.700 0.129 0.000 1.222 7 E HN -0.119 nan 8.360 nan 0.000 0.429 8 P HA 0.162 nan 4.420 nan 0.000 0.272 8 P C 0.044 177.129 177.300 -0.358 0.000 1.223 8 P CA -0.447 62.559 63.100 -0.157 0.000 0.784 8 P CB 0.313 31.905 31.700 -0.180 0.000 0.923 9 C N 1.478 120.579 119.300 -0.332 0.000 2.520 9 C HA 0.576 5.035 4.460 -0.002 0.000 0.376 9 C C 0.261 174.954 174.990 -0.495 0.000 1.268 9 C CA -0.537 58.294 59.018 -0.311 0.000 2.414 9 C CB -0.884 26.731 27.740 -0.209 0.000 2.521 9 C HN 0.622 nan 8.230 nan 0.000 0.618 10 H N -0.967 118.108 119.070 0.008 0.000 2.865 10 H HA 0.678 5.233 4.556 -0.002 0.000 0.372 10 H C 0.328 175.664 175.328 0.012 0.000 1.173 10 H CA -0.012 56.064 56.048 0.047 0.000 1.147 10 H CB 1.669 31.520 29.762 0.148 0.000 1.805 10 H HN 0.951 nan 8.280 nan 0.000 0.553 11 T N -1.606 113.029 114.554 0.134 0.000 2.936 11 T HA 0.251 4.600 4.350 -0.002 0.000 0.282 11 T C 1.004 175.751 174.700 0.079 0.000 1.003 11 T CA -0.719 61.352 62.100 -0.049 0.000 1.005 11 T CB 0.586 69.427 68.868 -0.045 0.000 1.097 11 T HN 0.512 nan 8.240 nan 0.000 0.532 12 F N 0.660 120.564 119.950 -0.075 0.000 2.154 12 F HA -0.101 4.425 4.527 -0.002 0.000 0.301 12 F C 2.491 178.311 175.800 0.034 0.000 1.087 12 F CA 1.223 59.114 58.000 -0.183 0.000 1.274 12 F CB -0.476 38.036 39.000 -0.812 0.000 1.009 12 F HN 0.632 nan 8.300 nan 0.000 0.485 13 N N -0.050 118.792 118.700 0.237 0.000 2.635 13 N HA -0.133 4.606 4.740 -0.002 0.000 0.191 13 N C 0.773 176.471 175.510 0.313 0.000 1.155 13 N CA 0.375 53.680 53.050 0.424 0.000 0.927 13 N CB -0.107 38.600 38.487 0.366 0.000 0.976 13 N HN 0.428 nan 8.380 nan 0.000 0.448 14 E N -0.677 119.661 120.200 0.230 0.000 2.476 14 E HA 0.054 4.403 4.350 -0.002 0.000 0.196 14 E C -0.808 175.644 176.600 -0.246 0.000 1.029 14 E CA 0.066 56.447 56.400 -0.033 0.000 0.896 14 E CB 0.431 30.031 29.700 -0.167 0.000 1.012 14 E HN 0.328 nan 8.360 nan 0.000 0.475 15 Y N -0.099 120.301 120.300 0.166 0.000 2.536 15 Y HA 0.539 5.088 4.550 -0.002 0.000 0.347 15 Y C -0.186 175.817 175.900 0.171 0.000 1.000 15 Y CA -0.903 57.278 58.100 0.135 0.000 1.051 15 Y CB 1.605 40.147 38.460 0.138 0.000 1.259 15 Y HN -0.189 nan 8.280 nan 0.000 0.468 16 L N 2.430 123.804 121.223 0.252 0.000 2.393 16 L HA 0.558 4.897 4.340 -0.002 0.000 0.260 16 L C -1.320 175.619 176.870 0.114 0.000 1.002 16 L CA -0.979 53.937 54.840 0.126 0.000 0.818 16 L CB 2.600 44.672 42.059 0.022 0.000 1.369 16 L HN 0.451 nan 8.230 nan 0.000 0.412 17 L N 2.618 123.879 121.223 0.064 0.000 2.307 17 L HA 0.509 4.848 4.340 -0.002 0.000 0.282 17 L C -0.504 176.378 176.870 0.019 0.000 1.051 17 L CA -0.333 54.537 54.840 0.049 0.000 0.804 17 L CB 1.717 43.801 42.059 0.041 0.000 1.197 17 L HN 0.382 nan 8.230 nan 0.000 0.431 18 I N 4.357 124.940 120.570 0.021 0.000 2.336 18 I HA 0.297 4.466 4.170 -0.002 0.000 0.292 18 I C -2.005 174.116 176.117 0.006 0.000 0.991 18 I CA -1.953 59.352 61.300 0.009 0.000 1.227 18 I CB 1.575 39.582 38.000 0.013 0.000 1.366 18 I HN 0.316 nan 8.210 nan 0.000 0.466 19 P HA 0.053 nan 4.420 nan 0.000 0.266 19 P C 0.027 177.327 177.300 0.001 0.000 1.193 19 P CA 0.027 63.126 63.100 -0.002 0.000 0.770 19 P CB 0.614 32.309 31.700 -0.008 0.000 0.836 20 G N 1.276 110.077 108.800 0.001 0.000 3.016 20 G HA2 0.501 4.460 3.960 -0.002 0.000 0.270 20 G HA3 0.501 4.460 3.960 -0.002 0.000 0.270 20 G C -1.218 173.682 174.900 0.001 0.000 1.352 20 G CA -0.661 44.440 45.100 0.002 0.000 1.060 20 G HN 0.516 nan 8.290 nan 0.000 0.538 21 L N 0.856 122.080 121.223 0.001 0.000 2.418 21 L HA 0.467 4.806 4.340 -0.002 0.000 0.274 21 L C 0.238 177.107 176.870 -0.001 0.000 1.135 21 L CA -0.026 54.813 54.840 0.000 0.000 0.870 21 L CB 0.717 42.776 42.059 0.001 0.000 1.154 21 L HN 0.188 nan 8.230 nan 0.000 0.462 22 S N 3.335 119.034 115.700 -0.002 0.000 2.410 22 S HA 0.419 4.888 4.470 -0.002 0.000 0.304 22 S C 0.089 174.687 174.600 -0.003 0.000 1.095 22 S CA -0.493 57.706 58.200 -0.003 0.000 1.089 22 S CB 0.465 63.662 63.200 -0.004 0.000 0.968 22 S HN 0.836 nan 8.310 nan 0.000 0.480 23 T N -0.452 114.101 114.554 -0.002 0.000 2.882 23 T HA 0.269 4.619 4.350 -0.002 0.000 0.287 23 T C 1.805 176.503 174.700 -0.003 0.000 1.014 23 T CA -0.605 61.493 62.100 -0.002 0.000 1.049 23 T CB 0.795 69.662 68.868 -0.002 0.000 1.001 23 T HN 0.400 nan 8.240 nan 0.000 0.525 24 V N -0.478 119.435 119.914 -0.003 0.000 2.469 24 V HA -0.150 3.969 4.120 -0.002 0.000 0.251 24 V C 1.975 178.067 176.094 -0.004 0.000 1.064 24 V CA 1.942 64.240 62.300 -0.003 0.000 1.066 24 V CB -1.262 30.559 31.823 -0.003 0.000 0.667 24 V HN 0.972 nan 8.190 nan 0.000 0.461 25 D N -0.648 119.750 120.400 -0.003 0.000 2.363 25 D HA -0.043 4.596 4.640 -0.002 0.000 0.220 25 D C 0.978 177.275 176.300 -0.004 0.000 0.994 25 D CA 0.336 54.334 54.000 -0.004 0.000 0.890 25 D CB -0.972 39.826 40.800 -0.004 0.000 0.906 25 D HN 0.507 nan 8.370 nan 0.000 0.530 26 c N 2.573 121.171 118.600 -0.004 0.000 2.145 26 c HA 0.484 5.053 4.570 -0.002 0.000 0.374 26 c C 0.329 174.416 174.090 -0.005 0.000 1.035 26 c CA -1.002 55.325 56.329 -0.004 0.000 1.431 26 c CB -2.387 40.120 42.510 -0.004 0.000 1.789 26 c HN 0.326 nan 8.230 nan 0.000 0.483 27 I N 3.055 123.622 120.570 -0.005 0.000 2.530 27 I HA 0.486 4.655 4.170 -0.002 0.000 0.297 27 I C -2.033 174.081 176.117 -0.005 0.000 1.011 27 I CA -2.632 58.664 61.300 -0.005 0.000 1.107 27 I CB 1.490 39.487 38.000 -0.005 0.000 1.285 27 I HN 0.065 nan 8.210 nan 0.000 0.436 28 P HA -0.250 nan 4.420 nan 0.000 0.218 28 P C 1.663 178.960 177.300 -0.005 0.000 1.152 28 P CA 2.193 65.290 63.100 -0.005 0.000 0.857 28 P CB 0.069 31.766 31.700 -0.005 0.000 0.787 29 S N -2.168 113.528 115.700 -0.005 0.000 2.447 29 S HA -0.076 4.393 4.470 -0.002 0.000 0.233 29 S C 1.618 176.215 174.600 -0.006 0.000 1.006 29 S CA 0.940 59.136 58.200 -0.006 0.000 0.957 29 S CB -0.909 62.288 63.200 -0.005 0.000 0.773 29 S HN 0.105 nan 8.310 nan 0.000 0.507 30 N N 0.985 119.682 118.700 -0.006 0.000 2.280 30 N HA 0.222 4.961 4.740 -0.002 0.000 0.192 30 N C -0.422 175.083 175.510 -0.008 0.000 1.109 30 N CA 0.064 53.110 53.050 -0.007 0.000 0.855 30 N CB 0.537 39.020 38.487 -0.007 0.000 0.974 30 N HN 0.260 nan 8.380 nan 0.000 0.482 31 V N 2.313 122.223 119.914 -0.007 0.000 2.521 31 V HA 0.037 4.156 4.120 -0.002 0.000 0.286 31 V C 0.466 176.554 176.094 -0.008 0.000 1.034 31 V CA -0.438 61.858 62.300 -0.007 0.000 1.045 31 V CB 0.785 32.604 31.823 -0.006 0.000 0.974 31 V HN 0.151 nan 8.190 nan 0.000 0.480 32 N N 4.812 123.506 118.700 -0.010 0.000 2.437 32 N HA 0.252 4.991 4.740 -0.002 0.000 0.259 32 N C -0.106 175.398 175.510 -0.011 0.000 0.983 32 N CA -0.508 52.535 53.050 -0.012 0.000 0.937 32 N CB 1.494 39.971 38.487 -0.017 0.000 1.122 32 N HN 0.413 nan 8.380 nan 0.000 0.499 33 L N 2.069 123.286 121.223 -0.009 0.000 2.700 33 L HA 0.214 4.553 4.340 -0.002 0.000 0.234 33 L C 0.689 177.556 176.870 -0.005 0.000 1.156 33 L CA 0.104 54.942 54.840 -0.005 0.000 0.946 33 L CB -1.233 40.825 42.059 -0.002 0.000 1.216 33 L HN 0.546 nan 8.230 nan 0.000 0.493 34 S N -1.548 114.144 115.700 -0.014 0.000 2.579 34 S HA 0.436 4.905 4.470 -0.002 0.000 0.275 34 S C 0.389 174.980 174.600 -0.014 0.000 1.345 34 S CA -0.256 57.930 58.200 -0.022 0.000 1.031 34 S CB 1.556 64.734 63.200 -0.036 0.000 0.892 34 S HN 0.242 nan 8.310 nan 0.000 0.529 35 T N 2.039 116.585 114.554 -0.014 0.000 2.942 35 T HA 0.526 4.875 4.350 -0.002 0.000 0.327 35 T C -3.223 171.487 174.700 0.017 0.000 1.360 35 T CA -1.442 60.672 62.100 0.023 0.000 1.055 35 T CB 1.800 70.718 68.868 0.083 0.000 1.261 35 T HN 0.608 nan 8.240 nan 0.000 0.485 36 P HA 0.240 nan 4.420 nan 0.000 0.276 36 P C 0.195 177.583 177.300 0.146 0.000 1.230 36 P CA -0.395 62.780 63.100 0.126 0.000 0.776 36 P CB 1.288 33.167 31.700 0.297 0.000 0.888 37 L N 4.654 125.893 121.223 0.027 0.000 2.316 37 L HA 0.111 4.450 4.340 -0.002 0.000 0.207 37 L C 0.567 177.546 176.870 0.181 0.000 1.070 37 L CA 1.053 55.803 54.840 -0.149 0.000 0.820 37 L CB 0.213 42.094 42.059 -0.298 0.000 0.992 37 L HN 0.296 nan 8.230 nan 0.000 0.466 38 V N -2.166 117.914 119.914 0.277 0.000 2.960 38 V HA 0.436 4.555 4.120 -0.002 0.000 0.315 38 V C -0.333 176.006 176.094 0.408 0.000 1.087 38 V CA -1.186 61.334 62.300 0.366 0.000 0.982 38 V CB 1.274 33.270 31.823 0.290 0.000 1.039 38 V HN 0.360 nan 8.190 nan 0.000 0.437 39 K N 2.232 122.817 120.400 0.307 0.000 2.469 39 K HA 0.417 4.736 4.320 -0.002 0.000 0.274 39 K C -0.767 176.003 176.600 0.284 0.000 0.983 39 K CA 0.139 56.543 56.287 0.196 0.000 0.974 39 K CB 0.267 32.825 32.500 0.096 0.000 0.913 39 K HN 0.967 nan 8.250 nan 0.000 0.493 40 F N -2.093 117.986 119.950 0.215 0.000 2.686 40 F HA 0.306 4.832 4.527 -0.002 0.000 0.311 40 F C -0.916 175.018 175.800 0.223 0.000 1.128 40 F CA -1.435 56.671 58.000 0.177 0.000 0.946 40 F CB 1.340 40.421 39.000 0.135 0.000 1.336 40 F HN 0.584 nan 8.300 nan 0.000 0.457 41 Q N 2.163 122.177 119.800 0.356 0.000 2.260 41 Q HA 0.237 4.576 4.340 -0.002 0.000 0.242 41 Q C -0.321 175.923 176.000 0.407 0.000 0.932 41 Q CA -0.888 55.087 55.803 0.286 0.000 0.891 41 Q CB 1.363 30.220 28.738 0.200 0.000 1.222 41 Q HN 0.767 nan 8.270 nan 0.000 0.453 42 K N 1.158 121.783 120.400 0.375 0.000 2.511 42 K HA -0.031 4.288 4.320 -0.002 0.000 0.280 42 K C 0.514 177.280 176.600 0.277 0.000 1.008 42 K CA 1.308 57.841 56.287 0.409 0.000 1.050 42 K CB -0.211 32.428 32.500 0.232 0.000 0.889 42 K HN 0.870 nan 8.250 nan 0.000 0.484 43 G N 2.324 111.285 108.800 0.269 0.000 2.199 43 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.254 43 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.254 43 G C -0.117 174.857 174.900 0.124 0.000 0.982 43 G CA 0.429 45.623 45.100 0.157 0.000 0.632 43 G HN 0.648 nan 8.290 nan 0.000 0.529 44 Q N -0.548 119.361 119.800 0.182 0.000 2.333 44 Q HA 0.678 5.017 4.340 -0.002 0.000 0.266 44 Q C -0.207 175.750 176.000 -0.071 0.000 1.053 44 Q CA -0.766 55.096 55.803 0.098 0.000 0.890 44 Q CB 1.322 30.156 28.738 0.160 0.000 1.337 44 Q HN 0.361 nan 8.270 nan 0.000 0.474 45 Q N 0.283 119.983 119.800 -0.165 0.000 2.257 45 Q HA 0.356 4.695 4.340 -0.002 0.000 0.262 45 Q C -0.892 174.885 176.000 -0.373 0.000 0.997 45 Q CA -0.390 55.173 55.803 -0.400 0.000 0.873 45 Q CB 2.105 30.705 28.738 -0.230 0.000 1.312 45 Q HN 0.593 nan 8.270 nan 0.000 0.450 46 S N 1.380 116.737 115.700 -0.571 0.000 2.572 46 S HA 0.002 4.471 4.470 -0.002 0.000 0.279 46 S C 0.524 175.101 174.600 -0.039 0.000 1.341 46 S CA 0.107 58.218 58.200 -0.150 0.000 1.043 46 S CB 0.606 63.780 63.200 -0.044 0.000 0.887 46 S HN 0.754 nan 8.310 nan 0.000 0.516 47 E N 2.305 122.539 120.200 0.056 0.000 2.347 47 E HA 0.104 4.453 4.350 -0.002 0.000 0.196 47 E C -0.265 176.345 176.600 0.016 0.000 1.008 47 E CA 0.715 57.137 56.400 0.037 0.000 0.852 47 E CB 0.075 29.814 29.700 0.066 0.000 0.783 47 E HN 0.568 nan 8.360 nan 0.000 0.505 48 I N 1.522 122.105 120.570 0.021 0.000 2.500 48 I HA 0.235 4.404 4.170 -0.002 0.000 0.286 48 I C -0.868 175.227 176.117 -0.038 0.000 1.063 48 I CA -0.622 60.671 61.300 -0.011 0.000 1.062 48 I CB 1.620 39.618 38.000 -0.003 0.000 1.223 48 I HN -0.109 nan 8.210 nan 0.000 0.435 49 N N 7.327 125.990 118.700 -0.062 0.000 2.314 49 N HA 0.574 5.313 4.740 -0.002 0.000 0.294 49 N C -0.949 174.510 175.510 -0.085 0.000 1.029 49 N CA -0.593 52.411 53.050 -0.076 0.000 0.845 49 N CB 2.930 41.370 38.487 -0.079 0.000 1.321 49 N HN 0.363 nan 8.380 nan 0.000 0.481 50 L N 1.702 122.862 121.223 -0.105 0.000 2.399 50 L HA 0.357 4.696 4.340 -0.002 0.000 0.266 50 L C 1.647 178.480 176.870 -0.061 0.000 1.114 50 L CA -0.452 54.328 54.840 -0.101 0.000 0.804 50 L CB 1.110 43.083 42.059 -0.144 0.000 1.146 50 L HN 0.386 nan 8.230 nan 0.000 0.451 51 K N 1.622 121.994 120.400 -0.046 0.000 2.262 51 K HA 0.193 4.512 4.320 -0.002 0.000 0.200 51 K C 0.129 176.717 176.600 -0.019 0.000 1.049 51 K CA 0.679 56.949 56.287 -0.029 0.000 0.979 51 K CB 0.225 32.712 32.500 -0.021 0.000 0.773 51 K HN 0.531 nan 8.250 nan 0.000 0.474 52 I N -2.482 118.077 120.570 -0.017 0.000 2.730 52 I HA 0.335 4.504 4.170 -0.002 0.000 0.298 52 I C -2.630 173.493 176.117 0.010 0.000 1.089 52 I CA -2.724 58.577 61.300 0.002 0.000 1.041 52 I CB 2.491 40.501 38.000 0.016 0.000 1.235 52 I HN -0.248 nan 8.210 nan 0.000 0.423 53 P HA 0.247 nan 4.420 nan 0.000 0.249 53 P C -0.711 176.663 177.300 0.124 0.000 1.593 53 P CA 0.171 63.323 63.100 0.086 0.000 0.896 53 P CB -0.065 31.688 31.700 0.088 0.000 1.581 54 L N 0.634 121.923 121.223 0.110 0.000 2.341 54 L HA 0.589 4.928 4.340 -0.002 0.000 0.278 54 L C 0.320 177.304 176.870 0.190 0.000 1.005 54 L CA -1.205 53.747 54.840 0.186 0.000 0.818 54 L CB 2.397 44.600 42.059 0.241 0.000 1.259 54 L HN -0.196 nan 8.230 nan 0.000 0.418 55 V N -0.343 119.721 119.914 0.249 0.000 2.876 55 V HA 0.751 4.870 4.120 -0.002 0.000 0.312 55 V C -0.002 176.191 176.094 0.164 0.000 1.085 55 V CA -0.627 61.780 62.300 0.178 0.000 0.945 55 V CB 1.843 33.860 31.823 0.324 0.000 1.017 55 V HN 0.817 nan 8.190 nan 0.000 0.428 56 S N 3.075 118.732 115.700 -0.071 0.000 2.585 56 S HA 0.838 5.307 4.470 -0.002 0.000 0.277 56 S C 0.416 175.086 174.600 0.118 0.000 1.241 56 S CA -0.093 58.021 58.200 -0.144 0.000 1.041 56 S CB 1.322 64.194 63.200 -0.546 0.000 0.987 56 S HN 2.166 nan 8.310 nan 0.000 0.512 57 A N 2.485 125.396 122.820 0.153 0.000 2.520 57 A HA 0.329 4.648 4.320 -0.002 0.000 0.235 57 A C 0.576 178.241 177.584 0.135 0.000 1.065 57 A CA -0.491 51.630 52.037 0.139 0.000 0.764 57 A CB -0.519 18.565 19.000 0.141 0.000 1.002 57 A HN 0.906 nan 8.150 nan 0.000 0.502 58 I N 2.289 122.930 120.570 0.118 0.000 2.270 58 I HA 0.091 4.260 4.170 -0.002 0.000 0.294 58 I C -0.203 175.983 176.117 0.115 0.000 1.164 58 I CA 0.720 62.107 61.300 0.146 0.000 1.680 58 I CB -1.103 36.956 38.000 0.100 0.000 1.494 58 I HN 0.512 nan 8.210 nan 0.000 0.767 59 M N 2.459 122.117 119.600 0.096 0.000 2.446 59 M HA 0.289 4.768 4.480 -0.002 0.000 0.294 59 M C 0.618 176.732 176.300 -0.310 0.000 1.158 59 M CA -0.576 54.675 55.300 -0.080 0.000 0.899 59 M CB 2.558 35.074 32.600 -0.140 0.000 1.687 59 M HN 0.223 nan 8.290 nan 0.000 0.455 60 Q N 0.302 119.676 119.800 -0.710 0.000 2.181 60 Q HA -0.125 4.214 4.340 -0.002 0.000 0.205 60 Q C 1.568 177.045 176.000 -0.872 0.000 0.980 60 Q CA 1.876 56.809 55.803 -1.449 0.000 0.862 60 Q CB -0.285 27.959 28.738 -0.823 0.000 0.905 60 Q HN 0.863 nan 8.270 nan 0.000 0.429 61 S N -0.621 114.526 115.700 -0.923 0.000 2.650 61 S HA 0.105 4.574 4.470 -0.002 0.000 0.219 61 S C 1.239 175.630 174.600 -0.349 0.000 0.960 61 S CA 0.357 57.998 58.200 -0.932 0.000 0.925 61 S CB 0.711 62.986 63.200 -1.543 0.000 0.775 61 S HN 0.332 nan 8.310 nan 0.000 0.525 62 V N -1.279 118.513 119.914 -0.202 0.000 3.273 62 V HA 0.404 4.523 4.120 -0.002 0.000 0.208 62 V C -0.018 176.087 176.094 0.018 0.000 1.464 62 V CA 0.369 62.646 62.300 -0.039 0.000 1.270 62 V CB 0.193 32.041 31.823 0.041 0.000 1.161 62 V HN 0.311 nan 8.190 nan 0.000 0.512 63 S N 2.363 118.117 115.700 0.090 0.000 3.170 63 S HA 0.738 5.207 4.470 -0.002 0.000 0.257 63 S C 0.267 175.009 174.600 0.237 0.000 1.284 63 S CA 0.296 58.572 58.200 0.126 0.000 0.973 63 S CB 0.125 63.405 63.200 0.133 0.000 1.330 63 S HN 0.962 nan 8.310 nan 0.000 0.493 64 G N 1.087 109.981 108.800 0.156 0.000 2.820 64 G HA2 0.421 4.380 3.960 -0.002 0.000 0.291 64 G HA3 0.421 4.380 3.960 -0.002 0.000 0.291 64 G C 0.435 175.347 174.900 0.021 0.000 1.323 64 G CA -0.651 44.548 45.100 0.166 0.000 1.055 64 G HN 0.474 nan 8.290 nan 0.000 0.520 65 E N -0.182 120.018 120.200 -0.000 0.000 2.049 65 E HA -0.186 4.163 4.350 -0.002 0.000 0.198 65 E C 2.323 178.858 176.600 -0.108 0.000 1.007 65 E CA 1.414 57.778 56.400 -0.060 0.000 0.809 65 E CB -0.058 29.617 29.700 -0.041 0.000 0.749 65 E HN 0.422 nan 8.360 nan 0.000 0.450 66 K N 0.120 120.474 120.400 -0.077 0.000 2.032 66 K HA -0.204 4.115 4.320 -0.002 0.000 0.209 66 K C 2.197 178.728 176.600 -0.116 0.000 1.048 66 K CA 1.602 57.827 56.287 -0.104 0.000 0.927 66 K CB -0.213 32.265 32.500 -0.036 0.000 0.712 66 K HN 0.064 nan 8.250 nan 0.000 0.441 67 M N 1.164 120.721 119.600 -0.072 0.000 2.086 67 M HA -0.127 4.352 4.480 -0.002 0.000 0.261 67 M C 2.054 178.253 176.300 -0.169 0.000 1.067 67 M CA 1.832 57.079 55.300 -0.088 0.000 1.116 67 M CB -0.442 32.119 32.600 -0.065 0.000 1.348 67 M HN 0.136 nan 8.290 nan 0.000 0.407 68 A N 0.108 122.826 122.820 -0.171 0.000 1.908 68 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 68 A C 2.219 179.632 177.584 -0.285 0.000 1.181 68 A CA 2.221 54.132 52.037 -0.210 0.000 0.627 68 A CB -1.187 17.711 19.000 -0.170 0.000 0.818 68 A HN 0.634 nan 8.150 nan 0.000 0.445 69 I N -0.594 119.780 120.570 -0.328 0.000 2.233 69 I HA -0.215 3.954 4.170 -0.002 0.000 0.243 69 I C 3.002 178.807 176.117 -0.520 0.000 1.093 69 I CA 0.932 61.920 61.300 -0.520 0.000 1.380 69 I CB -0.414 37.235 38.000 -0.585 0.000 1.067 69 I HN 0.351 nan 8.210 nan 0.000 0.413 70 A N 0.864 123.492 122.820 -0.320 0.000 1.865 70 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 70 A C 2.254 179.716 177.584 -0.203 0.000 1.191 70 A CA 1.712 53.617 52.037 -0.220 0.000 0.623 70 A CB -0.912 18.017 19.000 -0.120 0.000 0.826 70 A HN 0.378 nan 8.150 nan 0.000 0.444 71 L N -0.285 120.821 121.223 -0.194 0.000 2.093 71 L HA -0.011 4.328 4.340 -0.002 0.000 0.208 71 L C 2.641 179.396 176.870 -0.192 0.000 1.085 71 L CA 2.087 56.833 54.840 -0.156 0.000 0.755 71 L CB -0.933 40.986 42.059 -0.233 0.000 0.904 71 L HN 0.355 nan 8.230 nan 0.000 0.435 72 A N -0.361 122.280 122.820 -0.298 0.000 1.933 72 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 72 A C 2.398 179.810 177.584 -0.287 0.000 1.175 72 A CA 1.736 53.588 52.037 -0.309 0.000 0.628 72 A CB -0.536 18.203 19.000 -0.436 0.000 0.814 72 A HN 0.509 nan 8.150 nan 0.000 0.444 73 R N -0.371 119.893 120.500 -0.395 0.000 2.120 73 R HA -0.095 4.244 4.340 -0.002 0.000 0.234 73 R C 1.349 177.605 176.300 -0.074 0.000 1.123 73 R CA 1.303 57.282 56.100 -0.202 0.000 0.975 73 R CB -0.162 30.029 30.300 -0.181 0.000 0.866 73 R HN 0.457 nan 8.270 nan 0.000 0.446 74 E N -0.836 119.316 120.200 -0.079 0.000 2.481 74 E HA 0.047 4.396 4.350 -0.002 0.000 0.195 74 E C 1.103 177.691 176.600 -0.021 0.000 1.047 74 E CA 0.753 57.134 56.400 -0.031 0.000 0.867 74 E CB 0.763 30.458 29.700 -0.008 0.000 0.858 74 E HN 0.557 nan 8.360 nan 0.000 0.513 75 G N 0.323 109.100 108.800 -0.038 0.000 2.184 75 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.206 75 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.206 75 G C 0.597 175.467 174.900 -0.051 0.000 0.995 75 G CA -0.093 44.987 45.100 -0.034 0.000 0.651 75 G HN 0.555 nan 8.290 nan 0.000 0.511 76 G N -0.902 107.862 108.800 -0.061 0.000 2.828 76 G HA2 0.813 4.772 3.960 -0.002 0.000 0.244 76 G HA3 0.813 4.772 3.960 -0.002 0.000 0.244 76 G C -0.607 174.210 174.900 -0.139 0.000 1.365 76 G CA -0.377 44.679 45.100 -0.075 0.000 1.041 76 G HN 1.036 nan 8.290 nan 0.000 0.560 77 I N -1.145 119.326 120.570 -0.166 0.000 2.841 77 I HA 0.474 4.643 4.170 -0.002 0.000 0.298 77 I C -0.867 175.101 176.117 -0.249 0.000 1.304 77 I CA -0.580 60.573 61.300 -0.244 0.000 1.019 77 I CB 2.250 40.057 38.000 -0.322 0.000 1.282 77 I HN 0.475 nan 8.210 nan 0.000 0.432 78 S N 5.116 120.638 115.700 -0.296 0.000 2.578 78 S HA 0.620 5.089 4.470 -0.002 0.000 0.301 78 S C -1.033 173.398 174.600 -0.282 0.000 1.091 78 S CA -0.332 57.742 58.200 -0.209 0.000 1.032 78 S CB 1.346 64.430 63.200 -0.195 0.000 1.064 78 S HN 0.353 nan 8.310 nan 0.000 0.508 79 F N 2.291 122.215 119.950 -0.043 0.000 2.311 79 F HA 0.390 4.916 4.527 -0.002 0.000 0.371 79 F C 0.161 175.955 175.800 -0.010 0.000 1.083 79 F CA -0.927 57.072 58.000 -0.003 0.000 1.113 79 F CB 0.457 39.491 39.000 0.058 0.000 1.349 79 F HN 0.329 nan 8.300 nan 0.000 0.470 80 I N 4.634 125.219 120.570 0.024 0.000 2.906 80 I HA -0.186 3.983 4.170 -0.002 0.000 0.301 80 I C 0.571 176.642 176.117 -0.077 0.000 1.221 80 I CA 0.045 61.297 61.300 -0.080 0.000 1.435 80 I CB -1.017 36.857 38.000 -0.211 0.000 1.345 80 I HN 0.373 nan 8.210 nan 0.000 0.558 81 F N 3.802 123.744 119.950 -0.013 0.000 2.629 81 F HA 0.389 4.915 4.527 -0.001 0.000 0.369 81 F C 1.267 177.005 175.800 -0.103 0.000 1.125 81 F CA -0.566 57.407 58.000 -0.045 0.000 1.330 81 F CB -0.044 38.919 39.000 -0.062 0.000 1.071 81 F HN 0.522 nan 8.300 nan 0.000 0.595 82 G N 0.832 109.623 108.800 -0.015 0.000 3.233 82 G HA2 0.077 4.036 3.960 -0.002 0.000 0.234 82 G HA3 0.077 4.036 3.960 -0.002 0.000 0.234 82 G C 0.294 174.968 174.900 -0.377 0.000 1.137 82 G CA 0.195 45.180 45.100 -0.192 0.000 0.763 82 G HN 0.813 nan 8.290 nan 0.000 0.549 83 S N 0.379 115.938 115.700 -0.234 0.000 3.697 83 S HA 0.434 4.903 4.470 -0.002 0.000 0.207 83 S C 0.214 174.292 174.600 -0.870 0.000 1.459 83 S CA -0.635 57.149 58.200 -0.693 0.000 1.122 83 S CB -0.409 62.702 63.200 -0.148 0.000 1.311 83 S HN 0.690 nan 8.310 nan 0.000 0.487 84 Q N -0.664 118.447 119.800 -1.149 0.000 2.737 84 Q HA 0.552 4.891 4.340 -0.002 0.000 0.307 84 Q C -0.914 174.684 176.000 -0.669 0.000 0.905 84 Q CA -1.149 54.341 55.803 -0.522 0.000 0.753 84 Q CB 0.484 29.186 28.738 -0.059 0.000 1.463 84 Q HN 0.295 nan 8.270 nan 0.000 0.455 85 S N -0.254 115.445 115.700 -0.002 0.000 2.584 85 S HA 0.226 4.695 4.470 -0.002 0.000 0.270 85 S C 1.238 175.822 174.600 -0.026 0.000 1.346 85 S CA -0.532 57.755 58.200 0.145 0.000 1.018 85 S CB 0.118 63.450 63.200 0.220 0.000 0.899 85 S HN 0.628 nan 8.310 nan 0.000 0.542 86 I N 1.062 121.645 120.570 0.021 0.000 2.264 86 I HA -0.211 3.958 4.170 -0.002 0.000 0.248 86 I C 2.367 178.472 176.117 -0.019 0.000 1.111 86 I CA 1.646 62.937 61.300 -0.015 0.000 1.382 86 I CB -0.582 37.428 38.000 0.017 0.000 1.060 86 I HN 0.669 nan 8.210 nan 0.000 0.418 87 E N 0.761 120.965 120.200 0.007 0.000 2.047 87 E HA -0.128 4.221 4.350 -0.002 0.000 0.191 87 E C 2.310 178.902 176.600 -0.014 0.000 0.987 87 E CA 1.386 57.787 56.400 0.002 0.000 0.799 87 E CB -0.333 29.378 29.700 0.019 0.000 0.752 87 E HN 0.306 nan 8.360 nan 0.000 0.449 88 S N 0.898 116.590 115.700 -0.014 0.000 2.351 88 S HA -0.298 4.171 4.470 -0.002 0.000 0.220 88 S C 2.053 176.594 174.600 -0.098 0.000 1.035 88 S CA 1.609 59.790 58.200 -0.033 0.000 1.031 88 S CB -0.433 62.758 63.200 -0.014 0.000 0.928 88 S HN 0.330 nan 8.310 nan 0.000 0.433 89 Q N 1.219 120.922 119.800 -0.162 0.000 2.030 89 Q HA -0.186 4.153 4.340 -0.002 0.000 0.204 89 Q C 2.268 178.192 176.000 -0.126 0.000 0.986 89 Q CA 1.645 57.314 55.803 -0.224 0.000 0.843 89 Q CB -0.482 28.108 28.738 -0.246 0.000 0.904 89 Q HN 0.520 nan 8.270 nan 0.000 0.420 90 A N 0.856 123.633 122.820 -0.073 0.000 1.903 90 A HA -0.252 4.068 4.320 -0.002 0.000 0.219 90 A C 2.321 179.907 177.584 0.004 0.000 1.191 90 A CA 2.232 54.253 52.037 -0.026 0.000 0.638 90 A CB -1.297 17.695 19.000 -0.013 0.000 0.823 90 A HN 0.633 nan 8.150 nan 0.000 0.451 91 A N -0.904 121.913 122.820 -0.005 0.000 1.858 91 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 91 A C 2.298 179.910 177.584 0.047 0.000 1.190 91 A CA 1.952 54.008 52.037 0.031 0.000 0.617 91 A CB -0.592 18.416 19.000 0.013 0.000 0.827 91 A HN 0.535 nan 8.150 nan 0.000 0.443 92 M N -0.709 118.879 119.600 -0.021 0.000 2.082 92 M HA -0.186 4.293 4.480 -0.002 0.000 0.258 92 M C 2.156 178.436 176.300 -0.033 0.000 1.069 92 M CA 1.724 56.998 55.300 -0.045 0.000 1.102 92 M CB -0.499 32.021 32.600 -0.133 0.000 1.336 92 M HN 0.294 nan 8.290 nan 0.000 0.404 93 V N -0.740 119.152 119.914 -0.038 0.000 2.287 93 V HA -0.322 3.797 4.120 -0.002 0.000 0.248 93 V C 2.204 178.306 176.094 0.013 0.000 1.053 93 V CA 2.440 64.723 62.300 -0.029 0.000 1.027 93 V CB -0.982 30.825 31.823 -0.027 0.000 0.646 93 V HN 0.505 nan 8.190 nan 0.000 0.447 94 H N 0.504 119.561 119.070 -0.021 0.000 2.353 94 H HA -0.120 4.435 4.556 -0.002 0.000 0.300 94 H C 2.154 177.495 175.328 0.022 0.000 1.090 94 H CA 1.916 57.965 56.048 0.002 0.000 1.327 94 H CB -0.273 29.492 29.762 0.004 0.000 1.383 94 H HN 0.361 nan 8.280 nan 0.000 0.508 95 A N -0.068 122.788 122.820 0.059 0.000 1.883 95 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 95 A C 2.680 180.274 177.584 0.015 0.000 1.186 95 A CA 2.010 54.072 52.037 0.042 0.000 0.624 95 A CB -1.035 18.002 19.000 0.061 0.000 0.822 95 A HN 0.336 nan 8.150 nan 0.000 0.444 96 V N 0.431 120.339 119.914 -0.011 0.000 2.343 96 V HA -0.234 3.885 4.120 -0.002 0.000 0.247 96 V C 2.513 178.643 176.094 0.060 0.000 1.051 96 V CA 2.127 64.433 62.300 0.010 0.000 1.036 96 V CB -0.642 31.157 31.823 -0.040 0.000 0.654 96 V HN 0.426 nan 8.190 nan 0.000 0.451 97 K N 0.721 121.101 120.400 -0.034 0.000 2.057 97 K HA -0.094 4.225 4.320 -0.002 0.000 0.207 97 K C 0.970 177.512 176.600 -0.097 0.000 1.049 97 K CA 1.129 57.377 56.287 -0.066 0.000 0.931 97 K CB -0.632 31.796 32.500 -0.119 0.000 0.714 97 K HN 0.472 nan 8.250 nan 0.000 0.440 98 N N 0.472 119.065 118.700 -0.178 0.000 3.209 98 N HA 0.077 4.816 4.740 -0.002 0.000 0.309 98 N C 0.093 175.615 175.510 0.020 0.000 1.384 98 N CA -0.143 52.819 53.050 -0.146 0.000 1.173 98 N CB -0.042 38.269 38.487 -0.294 0.000 1.460 98 N HN 0.029 nan 8.380 nan 0.000 0.534 99 F N 0.922 120.814 119.950 -0.096 0.000 2.514 99 F HA 0.411 4.937 4.527 -0.002 0.000 0.281 99 F C 0.338 176.082 175.800 -0.093 0.000 1.060 99 F CA 0.584 58.559 58.000 -0.042 0.000 1.397 99 F CB 0.469 39.509 39.000 0.068 0.000 1.129 99 F HN -0.139 nan 8.300 nan 0.000 0.620 232 Y N 1.231 121.525 120.300 -0.009 0.000 2.526 232 Y HA 0.083 4.633 4.550 -0.002 0.000 0.330 232 Y C 0.660 176.520 175.900 -0.066 0.000 1.156 232 Y CA -0.723 57.359 58.100 -0.031 0.000 1.419 232 Y CB 0.476 38.925 38.460 -0.018 0.000 1.250 232 Y HN 0.125 nan 8.280 nan 0.000 0.540 233 L N 4.063 125.337 121.223 0.085 0.000 2.397 233 L HA 0.387 4.726 4.340 -0.002 0.000 0.271 233 L C -0.152 176.660 176.870 -0.097 0.000 1.148 233 L CA -0.136 54.684 54.840 -0.032 0.000 0.825 233 L CB 1.114 43.129 42.059 -0.074 0.000 1.117 233 L HN 0.448 nan 8.230 nan 0.000 0.456 234 V N 2.029 121.859 119.914 -0.140 0.000 2.932 234 V HA 0.895 5.014 4.120 -0.002 0.000 0.307 234 V C -0.165 175.761 176.094 -0.280 0.000 1.147 234 V CA -0.159 62.018 62.300 -0.205 0.000 0.951 234 V CB 2.097 33.840 31.823 -0.134 0.000 1.031 234 V HN 0.805 nan 8.190 nan 0.000 0.426 235 G N 3.193 111.719 108.800 -0.457 0.000 2.597 235 G HA2 0.939 4.898 3.960 -0.002 0.000 0.317 235 G HA3 0.939 4.898 3.960 -0.002 0.000 0.317 235 G C -0.870 173.893 174.900 -0.227 0.000 1.230 235 G CA -0.269 44.495 45.100 -0.559 0.000 0.996 235 G HN 1.580 nan 8.290 nan 0.000 0.490 236 A N -0.903 121.937 122.820 0.034 0.000 2.488 236 A HA 0.818 5.137 4.320 -0.002 0.000 0.298 236 A C 0.023 177.740 177.584 0.222 0.000 1.044 236 A CA -0.001 52.094 52.037 0.096 0.000 0.693 236 A CB 1.532 20.533 19.000 0.002 0.000 1.272 236 A HN 1.587 nan 8.150 nan 0.000 0.402 237 G N 0.604 109.498 108.800 0.156 0.000 2.420 237 G HA2 0.643 4.602 3.960 -0.002 0.000 0.284 237 G HA3 0.643 4.602 3.960 -0.002 0.000 0.284 237 G C -0.085 174.841 174.900 0.042 0.000 1.177 237 G CA -0.182 44.987 45.100 0.114 0.000 0.841 237 G HN 1.472 nan 8.290 nan 0.000 0.527 238 I N -1.277 119.315 120.570 0.037 0.000 3.074 238 I HA 0.712 4.881 4.170 -0.002 0.000 0.310 238 I C -0.955 175.184 176.117 0.036 0.000 1.153 238 I CA -1.541 59.779 61.300 0.033 0.000 0.993 238 I CB 2.784 40.820 38.000 0.059 0.000 1.237 238 I HN 0.584 nan 8.210 nan 0.000 0.443 239 N N -0.635 118.100 118.700 0.058 0.000 2.457 239 N HA 0.447 5.186 4.740 -0.002 0.000 0.290 239 N C 0.231 175.811 175.510 0.116 0.000 1.232 239 N CA -0.237 52.851 53.050 0.063 0.000 0.852 239 N CB 1.434 39.956 38.487 0.059 0.000 1.313 239 N HN 0.713 nan 8.380 nan 0.000 0.522 240 T N -3.210 111.392 114.554 0.080 0.000 3.219 240 T HA 0.254 4.603 4.350 -0.002 0.000 0.249 240 T C 0.877 175.654 174.700 0.129 0.000 1.099 240 T CA 0.138 62.323 62.100 0.140 0.000 0.988 240 T CB -0.318 68.600 68.868 0.083 0.000 0.999 240 T HN 0.440 nan 8.240 nan 0.000 0.550 241 R N 1.404 121.926 120.500 0.035 0.000 2.049 241 R HA 0.130 4.469 4.340 -0.002 0.000 0.202 241 R C 0.944 177.099 176.300 -0.241 0.000 1.306 241 R CA 1.147 57.160 56.100 -0.144 0.000 1.107 241 R CB -0.072 30.145 30.300 -0.139 0.000 0.996 241 R HN 0.509 nan 8.270 nan 0.000 0.469 242 D N 0.973 121.283 120.400 -0.150 0.000 2.460 242 D HA -0.034 4.605 4.640 -0.002 0.000 0.229 242 D C 1.175 177.315 176.300 -0.266 0.000 1.170 242 D CA -0.281 53.581 54.000 -0.231 0.000 0.827 242 D CB -0.430 40.328 40.800 -0.071 0.000 0.973 242 D HN 0.250 nan 8.370 nan 0.000 0.496 243 F N 0.390 120.223 119.950 -0.196 0.000 2.216 243 F HA 0.050 4.576 4.527 -0.002 0.000 0.300 243 F C 1.985 177.510 175.800 -0.459 0.000 1.085 243 F CA 0.388 58.243 58.000 -0.241 0.000 1.326 243 F CB -0.565 38.310 39.000 -0.209 0.000 1.027 243 F HN -0.155 nan 8.300 nan 0.000 0.497 244 R N 0.870 120.635 120.500 -1.225 0.000 2.117 244 R HA -0.147 4.192 4.340 -0.002 0.000 0.243 244 R C 2.027 178.126 176.300 -0.335 0.000 1.143 244 R CA 1.846 57.297 56.100 -1.082 0.000 0.968 244 R CB -0.538 29.205 30.300 -0.928 0.000 0.863 244 R HN 0.589 nan 8.270 nan 0.000 0.444 245 E N -0.390 119.670 120.200 -0.233 0.000 2.447 245 E HA -0.041 4.308 4.350 -0.002 0.000 0.204 245 E C 1.606 178.208 176.600 0.002 0.000 0.977 245 E CA 0.121 56.490 56.400 -0.051 0.000 0.950 245 E CB 0.015 29.681 29.700 -0.057 0.000 0.975 245 E HN 0.215 nan 8.360 nan 0.000 0.496 246 R N 1.300 121.786 120.500 -0.023 0.000 2.075 246 R HA 0.027 4.366 4.340 -0.002 0.000 0.226 246 R C 2.237 178.578 176.300 0.069 0.000 1.114 246 R CA 0.881 56.993 56.100 0.020 0.000 0.972 246 R CB 0.042 30.349 30.300 0.011 0.000 0.869 246 R HN -0.019 nan 8.270 nan 0.000 0.437 247 V N 1.640 121.634 119.914 0.133 0.000 2.295 247 V HA -0.152 3.967 4.120 -0.002 0.000 0.246 247 V C -0.982 175.208 176.094 0.160 0.000 1.049 247 V CA 1.848 64.256 62.300 0.179 0.000 1.024 247 V CB -1.019 31.036 31.823 0.388 0.000 0.648 247 V HN 0.306 nan 8.190 nan 0.000 0.447 248 P HA -0.177 nan 4.420 nan 0.000 0.215 248 P C 1.749 179.133 177.300 0.140 0.000 1.157 248 P CA 2.128 65.390 63.100 0.269 0.000 0.868 248 P CB -0.185 31.697 31.700 0.302 0.000 0.788 249 A N -0.595 122.285 122.820 0.101 0.000 1.865 249 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 249 A C 2.078 179.686 177.584 0.040 0.000 1.191 249 A CA 1.660 53.731 52.037 0.058 0.000 0.623 249 A CB -1.711 17.311 19.000 0.037 0.000 0.826 249 A HN 0.058 nan 8.150 nan 0.000 0.444 250 L N -0.289 120.951 121.223 0.028 0.000 2.046 250 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 250 L C 2.674 179.546 176.870 0.003 0.000 1.077 250 L CA 1.455 56.298 54.840 0.006 0.000 0.747 250 L CB -1.236 40.821 42.059 -0.004 0.000 0.896 250 L HN 0.236 nan 8.230 nan 0.000 0.432 251 V N -0.545 119.364 119.914 -0.008 0.000 2.261 251 V HA -0.289 3.830 4.120 -0.002 0.000 0.246 251 V C 2.527 178.639 176.094 0.031 0.000 1.047 251 V CA 1.792 64.076 62.300 -0.027 0.000 1.015 251 V CB -0.542 31.225 31.823 -0.094 0.000 0.642 251 V HN 0.501 nan 8.190 nan 0.000 0.446 252 E N 0.291 120.528 120.200 0.061 0.000 2.160 252 E HA -0.225 4.124 4.350 -0.002 0.000 0.195 252 E C 2.106 178.749 176.600 0.072 0.000 0.991 252 E CA 1.269 57.711 56.400 0.070 0.000 0.810 252 E CB -0.204 29.538 29.700 0.069 0.000 0.742 252 E HN 0.582 nan 8.360 nan 0.000 0.466 253 A N -0.058 122.801 122.820 0.066 0.000 2.121 253 A HA 0.086 4.405 4.320 -0.002 0.000 0.218 253 A C 1.788 179.435 177.584 0.105 0.000 1.154 253 A CA 1.252 53.351 52.037 0.103 0.000 0.679 253 A CB -0.418 18.623 19.000 0.068 0.000 0.795 253 A HN 0.511 nan 8.150 nan 0.000 0.458 254 G N -2.468 106.364 108.800 0.053 0.000 2.148 254 G HA2 0.171 4.130 3.960 -0.002 0.000 0.203 254 G HA3 0.171 4.130 3.960 -0.002 0.000 0.203 254 G C 0.343 175.238 174.900 -0.008 0.000 0.993 254 G CA 0.141 45.255 45.100 0.024 0.000 0.661 254 G HN 1.556 nan 8.290 nan 0.000 0.518 255 A N -0.046 122.764 122.820 -0.016 0.000 2.540 255 A HA 0.509 4.828 4.320 -0.002 0.000 0.239 255 A C 0.994 178.553 177.584 -0.042 0.000 1.061 255 A CA 1.232 53.244 52.037 -0.041 0.000 0.758 255 A CB 0.156 19.133 19.000 -0.038 0.000 0.991 255 A HN 0.349 nan 8.150 nan 0.000 0.502 256 D N -0.032 120.332 120.400 -0.060 0.000 2.289 256 D HA 0.232 4.871 4.640 -0.002 0.000 0.207 256 D C 0.161 176.449 176.300 -0.021 0.000 0.966 256 D CA 1.347 55.320 54.000 -0.044 0.000 0.868 256 D CB 0.433 41.197 40.800 -0.061 0.000 0.943 256 D HN 0.346 nan 8.370 nan 0.000 0.514 257 V N 0.214 120.114 119.914 -0.022 0.000 3.098 257 V HA 0.351 4.470 4.120 -0.002 0.000 0.294 257 V C -1.918 174.259 176.094 0.139 0.000 1.351 257 V CA -0.843 61.503 62.300 0.077 0.000 0.999 257 V CB 1.610 33.528 31.823 0.158 0.000 1.104 257 V HN -0.085 nan 8.190 nan 0.000 0.438 258 L N 4.399 125.734 121.223 0.187 0.000 2.304 258 L HA 0.864 5.203 4.340 -0.002 0.000 0.268 258 L C -0.682 176.328 176.870 0.233 0.000 1.010 258 L CA -0.709 54.252 54.840 0.201 0.000 0.813 258 L CB 1.988 44.093 42.059 0.077 0.000 1.315 258 L HN 0.785 nan 8.230 nan 0.000 0.445 259 C N 1.868 121.262 119.300 0.156 0.000 2.817 259 C HA 0.449 4.908 4.460 -0.002 0.000 0.385 259 C C -0.211 174.747 174.990 -0.053 0.000 1.050 259 C CA -0.612 58.379 59.018 -0.045 0.000 1.245 259 C CB 0.056 27.719 27.740 -0.130 0.000 1.706 259 C HN 0.645 nan 8.230 nan 0.000 0.488 260 I N 4.457 124.968 120.570 -0.097 0.000 2.668 260 I HA 0.098 4.267 4.170 -0.002 0.000 0.285 260 I C 0.260 176.352 176.117 -0.042 0.000 1.168 260 I CA 0.937 62.207 61.300 -0.051 0.000 1.424 260 I CB 0.349 38.314 38.000 -0.057 0.000 1.377 260 I HN 0.618 nan 8.210 nan 0.000 0.560 261 D N 5.702 126.097 120.400 -0.008 0.000 2.373 261 D HA 0.433 5.072 4.640 -0.002 0.000 0.227 261 D C -0.720 175.589 176.300 0.015 0.000 1.091 261 D CA 0.089 54.090 54.000 0.000 0.000 0.840 261 D CB 0.952 41.761 40.800 0.015 0.000 1.060 261 D HN 0.472 nan 8.370 nan 0.000 0.502 262 S N 1.550 117.259 115.700 0.014 0.000 2.547 262 S HA 0.326 4.795 4.470 -0.002 0.000 0.270 262 S C 0.639 175.255 174.600 0.025 0.000 1.150 262 S CA -0.188 58.028 58.200 0.028 0.000 0.850 262 S CB 0.904 64.130 63.200 0.043 0.000 1.118 262 S HN 0.302 nan 8.310 nan 0.000 0.461 263 S N 1.272 116.990 115.700 0.030 0.000 2.496 263 S HA 0.188 4.657 4.470 -0.002 0.000 0.224 263 S C 0.143 174.763 174.600 0.032 0.000 0.996 263 S CA 0.566 58.781 58.200 0.024 0.000 0.927 263 S CB -0.188 63.025 63.200 0.021 0.000 0.774 263 S HN 0.676 nan 8.310 nan 0.000 0.524 264 D N 0.499 120.928 120.400 0.049 0.000 2.330 264 D HA 0.417 5.056 4.640 -0.002 0.000 0.249 264 D C 0.562 176.922 176.300 0.099 0.000 1.306 264 D CA -0.369 53.673 54.000 0.071 0.000 0.956 264 D CB 0.834 41.673 40.800 0.064 0.000 1.261 264 D HN 0.113 nan 8.370 nan 0.000 0.544 265 G N 1.877 110.737 108.800 0.099 0.000 2.920 265 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.208 265 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.208 265 G C 0.406 175.428 174.900 0.204 0.000 1.159 265 G CA -0.202 44.966 45.100 0.113 0.000 0.784 265 G HN 0.402 nan 8.290 nan 0.000 0.535 266 F N 3.652 123.604 119.950 0.003 0.000 2.626 266 F HA 0.471 4.997 4.527 -0.002 0.000 0.353 266 F C 0.445 176.170 175.800 -0.125 0.000 1.230 266 F CA -1.595 56.370 58.000 -0.059 0.000 1.298 266 F CB -0.676 38.271 39.000 -0.088 0.000 1.670 266 F HN 0.092 nan 8.300 nan 0.000 0.633 267 S N 1.074 116.900 115.700 0.209 0.000 2.565 267 S HA 0.325 4.795 4.470 -0.002 0.000 0.269 267 S C 0.603 175.309 174.600 0.177 0.000 1.153 267 S CA -0.867 57.366 58.200 0.054 0.000 0.835 267 S CB 1.423 64.690 63.200 0.112 0.000 1.122 267 S HN 0.345 nan 8.310 nan 0.000 0.462 268 E N 0.431 120.640 120.200 0.014 0.000 2.171 268 E HA -0.166 4.184 4.350 -0.002 0.000 0.197 268 E C 0.817 177.388 176.600 -0.048 0.000 0.997 268 E CA 1.953 58.346 56.400 -0.011 0.000 0.810 268 E CB -0.176 29.372 29.700 -0.254 0.000 0.738 268 E HN 0.785 nan 8.360 nan 0.000 0.467 269 W N 1.269 122.620 121.300 0.085 0.000 2.342 269 W HA -0.199 4.461 4.660 -0.001 0.000 0.297 269 W C 2.518 179.043 176.519 0.011 0.000 1.213 269 W CA 0.601 57.980 57.345 0.057 0.000 1.251 269 W CB 0.010 29.505 29.460 0.059 0.000 1.136 269 W HN 0.106 nan 8.180 nan 0.000 0.526 270 Q N 0.323 120.277 119.800 0.257 0.000 2.123 270 Q HA -0.178 4.161 4.340 -0.002 0.000 0.199 270 Q C 2.024 178.047 176.000 0.039 0.000 0.966 270 Q CA 1.204 57.078 55.803 0.118 0.000 0.845 270 Q CB -0.512 28.297 28.738 0.120 0.000 0.907 270 Q HN 0.387 nan 8.270 nan 0.000 0.439 271 K N 1.162 121.606 120.400 0.073 0.000 2.026 271 K HA -0.121 4.198 4.320 -0.002 0.000 0.208 271 K C 2.061 178.642 176.600 -0.032 0.000 1.048 271 K CA 0.931 57.193 56.287 -0.042 0.000 0.929 271 K CB -0.066 32.405 32.500 -0.049 0.000 0.713 271 K HN 0.084 nan 8.250 nan 0.000 0.439 272 I N 0.605 121.180 120.570 0.007 0.000 2.179 272 I HA -0.275 3.894 4.170 -0.002 0.000 0.242 272 I C 2.167 178.252 176.117 -0.053 0.000 1.088 272 I CA 1.488 62.807 61.300 0.032 0.000 1.357 272 I CB -0.450 37.608 38.000 0.096 0.000 1.051 272 I HN 0.276 nan 8.210 nan 0.000 0.409 273 T N 1.268 115.688 114.554 -0.224 0.000 2.684 273 T HA -0.156 4.193 4.350 -0.002 0.000 0.267 273 T C 1.908 176.454 174.700 -0.256 0.000 1.036 273 T CA 1.521 63.229 62.100 -0.654 0.000 1.148 273 T CB -0.300 68.235 68.868 -0.555 0.000 0.863 273 T HN 0.240 nan 8.240 nan 0.000 0.436 274 I N 1.019 121.515 120.570 -0.124 0.000 2.286 274 I HA -0.089 4.080 4.170 -0.002 0.000 0.248 274 I C 2.869 178.985 176.117 -0.003 0.000 1.115 274 I CA 1.226 62.490 61.300 -0.059 0.000 1.392 274 I CB -0.658 37.287 38.000 -0.091 0.000 1.065 274 I HN 0.314 nan 8.210 nan 0.000 0.418 275 G N -0.104 108.697 108.800 0.002 0.000 2.422 275 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.218 275 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.218 275 G C 1.418 176.378 174.900 0.099 0.000 1.140 275 G CA 0.258 45.377 45.100 0.031 0.000 0.775 275 G HN 0.502 nan 8.290 nan 0.000 0.545 276 W N 1.238 122.524 121.300 -0.022 0.000 2.358 276 W HA 0.010 4.669 4.660 -0.001 0.000 0.303 276 W C 2.296 178.881 176.519 0.111 0.000 1.208 276 W CA 1.242 58.633 57.345 0.076 0.000 1.274 276 W CB -0.137 29.424 29.460 0.169 0.000 1.138 276 W HN 0.156 nan 8.180 nan 0.000 0.515 277 I N 0.702 121.441 120.570 0.282 0.000 2.226 277 I HA -0.340 3.829 4.170 -0.002 0.000 0.245 277 I C 2.613 178.768 176.117 0.064 0.000 1.100 277 I CA 1.222 62.646 61.300 0.206 0.000 1.374 277 I CB -0.671 37.465 38.000 0.226 0.000 1.057 277 I HN -0.065 nan 8.210 nan 0.000 0.413 278 R N 0.515 121.027 120.500 0.021 0.000 2.081 278 R HA -0.180 4.159 4.340 -0.002 0.000 0.235 278 R C 1.908 178.164 176.300 -0.073 0.000 1.131 278 R CA 1.393 57.490 56.100 -0.006 0.000 0.960 278 R CB -0.924 29.369 30.300 -0.011 0.000 0.856 278 R HN 0.386 nan 8.270 nan 0.000 0.436 279 D N 0.765 121.086 120.400 -0.132 0.000 2.123 279 D HA -0.152 4.487 4.640 -0.002 0.000 0.196 279 D C 1.379 177.492 176.300 -0.313 0.000 0.992 279 D CA 1.306 55.188 54.000 -0.197 0.000 0.833 279 D CB 0.299 40.973 40.800 -0.211 0.000 0.954 279 D HN 0.009 nan 8.370 nan 0.000 0.455 280 K N -0.949 119.155 120.400 -0.492 0.000 2.242 280 K HA -0.008 4.311 4.320 -0.002 0.000 0.200 280 K C 1.198 177.363 176.600 -0.726 0.000 1.050 280 K CA 0.520 56.385 56.287 -0.703 0.000 0.981 280 K CB 0.086 31.898 32.500 -1.146 0.000 0.795 280 K HN 0.349 nan 8.250 nan 0.000 0.477 281 Y N -0.439 119.746 120.300 -0.191 0.000 2.527 281 Y HA 0.231 4.780 4.550 -0.002 0.000 0.247 281 Y C 1.321 177.185 175.900 -0.061 0.000 1.138 281 Y CA 0.021 58.064 58.100 -0.096 0.000 1.228 281 Y CB 0.652 39.078 38.460 -0.056 0.000 1.252 281 Y HN 0.178 nan 8.280 nan 0.000 0.531 282 G N 1.132 109.958 108.800 0.043 0.000 2.574 282 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.286 282 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.286 282 G C 0.415 175.351 174.900 0.060 0.000 1.212 282 G CA 0.757 45.875 45.100 0.030 0.000 0.979 282 G HN 0.274 nan 8.290 nan 0.000 0.557 283 D N 0.849 121.282 120.400 0.055 0.000 2.339 283 D HA 0.130 4.769 4.640 -0.002 0.000 0.217 283 D C 2.237 178.579 176.300 0.070 0.000 1.050 283 D CA 0.539 54.575 54.000 0.060 0.000 0.856 283 D CB 0.135 40.969 40.800 0.057 0.000 0.922 283 D HN 0.557 nan 8.370 nan 0.000 0.518 284 K N -0.035 120.415 120.400 0.084 0.000 2.211 284 K HA 0.012 4.331 4.320 -0.002 0.000 0.203 284 K C 0.491 177.127 176.600 0.061 0.000 1.050 284 K CA 0.559 56.897 56.287 0.085 0.000 0.945 284 K CB 0.622 33.192 32.500 0.117 0.000 0.732 284 K HN -0.039 nan 8.250 nan 0.000 0.451 285 V N 2.960 122.905 119.914 0.051 0.000 2.384 285 V HA 0.129 4.248 4.120 -0.002 0.000 0.287 285 V C -0.363 175.737 176.094 0.011 0.000 1.020 285 V CA -0.933 61.350 62.300 -0.028 0.000 0.850 285 V CB 1.490 33.201 31.823 -0.186 0.000 0.987 285 V HN 0.044 nan 8.190 nan 0.000 0.436 286 K N 3.787 124.204 120.400 0.029 0.000 2.227 286 K HA 0.543 4.862 4.320 -0.002 0.000 0.280 286 K C -0.634 175.997 176.600 0.052 0.000 1.041 286 K CA -0.329 55.998 56.287 0.068 0.000 0.905 286 K CB 1.973 34.547 32.500 0.124 0.000 1.068 286 K HN 0.434 nan 8.250 nan 0.000 0.470 287 V N 2.209 122.120 119.914 -0.005 0.000 2.447 287 V HA 0.531 4.650 4.120 -0.002 0.000 0.292 287 V C 0.059 175.965 176.094 -0.314 0.000 1.021 287 V CA -0.526 61.722 62.300 -0.086 0.000 0.850 287 V CB 1.458 33.240 31.823 -0.067 0.000 1.005 287 V HN 0.839 nan 8.190 nan 0.000 0.426 288 G N 4.758 113.174 108.800 -0.640 0.000 2.606 288 G HA2 0.736 4.695 3.960 -0.002 0.000 0.252 288 G HA3 0.736 4.695 3.960 -0.002 0.000 0.252 288 G C -0.180 174.274 174.900 -0.743 0.000 1.206 288 G CA 0.188 44.325 45.100 -1.606 0.000 0.861 288 G HN 1.666 nan 8.290 nan 0.000 0.561 289 A N -1.079 121.385 122.820 -0.594 0.000 2.593 289 A HA 0.942 5.261 4.320 -0.002 0.000 0.290 289 A C 0.681 178.162 177.584 -0.172 0.000 1.126 289 A CA 0.428 52.291 52.037 -0.290 0.000 0.695 289 A CB 0.888 19.748 19.000 -0.234 0.000 1.290 289 A HN 2.612 nan 8.150 nan 0.000 0.414 290 G N 0.513 109.256 108.800 -0.094 0.000 2.557 290 G HA2 0.008 3.967 3.960 -0.002 0.000 0.292 290 G HA3 0.008 3.967 3.960 -0.002 0.000 0.292 290 G C 0.109 175.000 174.900 -0.014 0.000 1.162 290 G CA 1.104 46.183 45.100 -0.035 0.000 0.964 290 G HN 2.393 nan 8.290 nan 0.000 0.541 291 N N -1.179 117.512 118.700 -0.016 0.000 4.613 291 N HA 0.133 4.872 4.740 -0.002 0.000 0.282 291 N C -0.668 174.843 175.510 0.002 0.000 0.993 291 N CA 0.800 53.846 53.050 -0.008 0.000 0.994 291 N CB -0.943 37.543 38.487 -0.001 0.000 1.539 291 N HN 1.563 nan 8.380 nan 0.000 0.623 292 I N -1.925 118.635 120.570 -0.016 0.000 3.170 292 I HA 0.840 5.009 4.170 -0.002 0.000 0.312 292 I C 0.960 177.059 176.117 -0.031 0.000 1.085 292 I CA -0.735 60.551 61.300 -0.023 0.000 0.999 292 I CB 1.623 39.573 38.000 -0.084 0.000 1.233 292 I HN 0.051 nan 8.210 nan 0.000 0.467 293 V N -1.844 118.049 119.914 -0.036 0.000 3.337 293 V HA 0.506 4.625 4.120 -0.002 0.000 0.307 293 V C -0.761 175.293 176.094 -0.066 0.000 1.505 293 V CA 0.258 62.524 62.300 -0.058 0.000 1.072 293 V CB -0.720 31.061 31.823 -0.069 0.000 0.929 293 V HN 0.992 nan 8.190 nan 0.000 0.455 294 D N -0.871 119.501 120.400 -0.047 0.000 2.596 294 D HA 0.416 5.055 4.640 -0.002 0.000 0.262 294 D C 1.220 177.511 176.300 -0.015 0.000 1.210 294 D CA 0.142 54.124 54.000 -0.031 0.000 0.873 294 D CB 1.336 42.141 40.800 0.009 0.000 1.408 294 D HN 0.014 nan 8.370 nan 0.000 0.441 295 G N 0.020 108.825 108.800 0.007 0.000 2.469 295 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.219 295 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.219 295 G C 1.083 176.017 174.900 0.056 0.000 1.150 295 G CA 1.303 46.424 45.100 0.036 0.000 0.763 295 G HN 0.698 nan 8.290 nan 0.000 0.561 296 E N 0.140 120.349 120.200 0.014 0.000 2.058 296 E HA -0.070 4.279 4.350 -0.002 0.000 0.194 296 E C 2.686 179.041 176.600 -0.410 0.000 0.997 296 E CA 1.109 57.485 56.400 -0.041 0.000 0.801 296 E CB -0.536 29.225 29.700 0.102 0.000 0.746 296 E HN 0.337 nan 8.360 nan 0.000 0.450 297 G N 0.299 108.730 108.800 -0.615 0.000 2.418 297 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.217 297 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.217 297 G C 1.350 175.969 174.900 -0.470 0.000 1.158 297 G CA 0.651 45.132 45.100 -1.032 0.000 0.771 297 G HN 0.385 nan 8.290 nan 0.000 0.545 298 F N 1.841 121.595 119.950 -0.327 0.000 2.075 298 F HA -0.077 4.449 4.527 -0.002 0.000 0.297 298 F C 2.735 178.380 175.800 -0.258 0.000 1.113 298 F CA 1.981 59.830 58.000 -0.252 0.000 1.218 298 F CB -0.195 38.681 39.000 -0.207 0.000 0.984 298 F HN 0.117 nan 8.300 nan 0.000 0.472 299 R N -0.413 120.045 120.500 -0.071 0.000 2.096 299 R HA -0.287 4.052 4.340 -0.002 0.000 0.240 299 R C 2.223 178.416 176.300 -0.178 0.000 1.139 299 R CA 2.310 58.360 56.100 -0.084 0.000 0.952 299 R CB -1.622 28.755 30.300 0.128 0.000 0.854 299 R HN 0.533 nan 8.270 nan 0.000 0.436 300 Y N 0.378 120.516 120.300 -0.271 0.000 2.145 300 Y HA -0.150 4.399 4.550 -0.002 0.000 0.286 300 Y C 1.810 177.575 175.900 -0.225 0.000 1.145 300 Y CA 2.082 60.079 58.100 -0.171 0.000 1.148 300 Y CB -0.223 38.174 38.460 -0.105 0.000 0.981 300 Y HN 0.080 nan 8.280 nan 0.000 0.507 301 L N -0.686 120.364 121.223 -0.288 0.000 2.141 301 L HA -0.163 4.177 4.340 -0.002 0.000 0.209 301 L C 2.722 179.292 176.870 -0.500 0.000 1.094 301 L CA 0.886 55.505 54.840 -0.368 0.000 0.763 301 L CB -0.924 40.949 42.059 -0.310 0.000 0.908 301 L HN 0.327 nan 8.230 nan 0.000 0.437 302 A N 0.128 122.507 122.820 -0.735 0.000 1.858 302 A HA -0.230 4.089 4.320 -0.002 0.000 0.216 302 A C 1.921 179.267 177.584 -0.398 0.000 1.190 302 A CA 1.963 53.511 52.037 -0.815 0.000 0.617 302 A CB -0.516 17.567 19.000 -1.529 0.000 0.827 302 A HN 0.334 nan 8.150 nan 0.000 0.443 303 D N 0.010 120.246 120.400 -0.273 0.000 2.219 303 D HA -0.010 4.629 4.640 -0.002 0.000 0.205 303 D C 2.045 178.231 176.300 -0.189 0.000 0.970 303 D CA 1.260 55.195 54.000 -0.108 0.000 0.851 303 D CB -0.302 40.458 40.800 -0.066 0.000 0.943 303 D HN 0.447 nan 8.370 nan 0.000 0.488 304 A N -0.187 122.444 122.820 -0.316 0.000 2.066 304 A HA 0.248 4.567 4.320 -0.002 0.000 0.218 304 A C 1.923 179.397 177.584 -0.184 0.000 1.157 304 A CA 1.788 53.648 52.037 -0.295 0.000 0.670 304 A CB -0.063 18.704 19.000 -0.388 0.000 0.804 304 A HN 0.319 nan 8.150 nan 0.000 0.453 305 G N -2.721 105.975 108.800 -0.174 0.000 2.229 305 G HA2 0.222 4.181 3.960 -0.002 0.000 0.189 305 G HA3 0.222 4.181 3.960 -0.002 0.000 0.189 305 G C 0.454 175.281 174.900 -0.122 0.000 1.000 305 G CA 0.106 45.138 45.100 -0.113 0.000 0.663 305 G HN 1.527 nan 8.290 nan 0.000 0.493 306 A N 0.638 123.347 122.820 -0.185 0.000 2.587 306 A HA 0.396 4.716 4.320 -0.002 0.000 0.235 306 A C 1.209 178.711 177.584 -0.137 0.000 1.044 306 A CA 1.260 53.178 52.037 -0.199 0.000 0.754 306 A CB 0.194 19.030 19.000 -0.274 0.000 0.968 306 A HN 0.280 nan 8.150 nan 0.000 0.509 307 D N 0.246 120.587 120.400 -0.098 0.000 2.289 307 D HA 0.154 4.793 4.640 -0.002 0.000 0.207 307 D C -0.020 176.403 176.300 0.204 0.000 0.966 307 D CA 1.474 55.508 54.000 0.056 0.000 0.868 307 D CB 0.059 40.932 40.800 0.123 0.000 0.943 307 D HN 0.600 nan 8.370 nan 0.000 0.514 308 F N -0.605 119.378 119.950 0.053 0.000 2.678 308 F HA 0.526 5.052 4.527 -0.002 0.000 0.308 308 F C -1.809 173.989 175.800 -0.003 0.000 1.118 308 F CA -1.418 56.633 58.000 0.086 0.000 0.959 308 F CB 0.817 39.986 39.000 0.282 0.000 1.305 308 F HN -0.375 nan 8.300 nan 0.000 0.443 309 I N 2.644 123.359 120.570 0.242 0.000 2.465 309 I HA 0.415 4.584 4.170 -0.002 0.000 0.291 309 I C -0.750 175.442 176.117 0.125 0.000 1.014 309 I CA -0.916 60.422 61.300 0.064 0.000 1.093 309 I CB 2.196 40.171 38.000 -0.041 0.000 1.267 309 I HN 0.660 nan 8.210 nan 0.000 0.431 310 K N 6.488 126.929 120.400 0.068 0.000 2.211 310 K HA 0.613 4.932 4.320 -0.002 0.000 0.275 310 K C -1.036 175.556 176.600 -0.013 0.000 1.024 310 K CA -0.360 55.946 56.287 0.032 0.000 0.887 310 K CB 0.989 33.520 32.500 0.052 0.000 1.084 310 K HN 0.478 nan 8.250 nan 0.000 0.463 311 I N 2.942 123.488 120.570 -0.040 0.000 2.377 311 I HA 0.524 4.693 4.170 -0.002 0.000 0.293 311 I C 0.054 176.141 176.117 -0.049 0.000 0.987 311 I CA -0.498 60.775 61.300 -0.046 0.000 1.185 311 I CB 1.926 39.889 38.000 -0.062 0.000 1.341 311 I HN 0.799 nan 8.210 nan 0.000 0.455 312 G N 6.950 115.720 108.800 -0.050 0.000 2.414 312 G HA2 0.204 4.163 3.960 -0.002 0.000 0.213 312 G HA3 0.204 4.163 3.960 -0.002 0.000 0.213 312 G C -1.242 173.635 174.900 -0.039 0.000 1.444 312 G CA -0.831 44.236 45.100 -0.055 0.000 1.076 312 G HN 0.474 nan 8.290 nan 0.000 0.638 313 I N 2.252 122.793 120.570 -0.048 0.000 2.529 313 I HA 0.547 4.716 4.170 -0.002 0.000 0.284 313 I C 1.083 177.174 176.117 -0.042 0.000 1.088 313 I CA 0.235 61.516 61.300 -0.032 0.000 1.062 313 I CB 1.740 39.727 38.000 -0.021 0.000 1.218 313 I HN 1.632 nan 8.210 nan 0.000 0.442 314 G N 4.018 112.799 108.800 -0.031 0.000 2.241 314 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.244 314 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.244 314 G C 1.007 175.882 174.900 -0.041 0.000 0.998 314 G CA 0.270 45.351 45.100 -0.033 0.000 0.621 314 G HN 0.842 nan 8.290 nan 0.000 0.519 315 G N 0.902 109.668 108.800 -0.057 0.000 2.712 315 G HA2 0.452 4.411 3.960 -0.002 0.000 0.212 315 G HA3 0.452 4.411 3.960 -0.002 0.000 0.212 315 G C 1.112 175.993 174.900 -0.031 0.000 1.142 315 G CA 1.058 46.116 45.100 -0.070 0.000 0.789 315 G HN 1.425 nan 8.290 nan 0.000 0.535 316 G N 0.624 109.420 108.800 -0.008 0.000 2.414 316 G HA2 0.287 4.246 3.960 -0.002 0.000 0.236 316 G HA3 0.287 4.246 3.960 -0.002 0.000 0.236 316 G C 1.327 176.248 174.900 0.035 0.000 1.293 316 G CA 0.567 45.682 45.100 0.025 0.000 0.869 316 G HN 0.438 nan 8.290 nan 0.000 0.556 317 S N 1.482 117.219 115.700 0.062 0.000 2.399 317 S HA -0.172 4.297 4.470 -0.002 0.000 0.231 317 S C 1.748 176.398 174.600 0.083 0.000 1.022 317 S CA 1.300 59.539 58.200 0.066 0.000 0.983 317 S CB -0.337 62.906 63.200 0.072 0.000 0.803 317 S HN 0.893 nan 8.310 nan 0.000 0.480 318 I N -0.432 120.197 120.570 0.098 0.000 3.801 318 I HA 0.471 4.640 4.170 -0.002 0.000 0.338 318 I C 0.513 176.642 176.117 0.019 0.000 1.513 318 I CA -1.003 60.330 61.300 0.056 0.000 1.197 318 I CB -0.676 37.324 38.000 -0.001 0.000 1.300 318 I HN 0.239 nan 8.210 nan 0.000 0.433 324 Q N 1.054 120.854 119.800 0.001 0.000 2.123 324 Q HA 0.215 4.554 4.340 -0.002 0.000 0.193 324 Q C 1.606 177.606 176.000 0.000 0.000 0.981 324 Q CA 0.741 56.545 55.803 0.001 0.000 0.833 324 Q CB 0.363 29.102 28.738 0.002 0.000 0.914 324 Q HN -0.050 nan 8.270 nan 0.000 0.484 325 K N -0.445 119.954 120.400 -0.001 0.000 2.361 325 K HA 0.165 4.484 4.320 -0.002 0.000 0.194 325 K C 0.504 177.102 176.600 -0.003 0.000 1.032 325 K CA 0.530 56.816 56.287 -0.002 0.000 1.048 325 K CB 0.884 33.383 32.500 -0.001 0.000 0.842 325 K HN 0.397 nan 8.250 nan 0.000 0.526 326 G N 2.171 110.968 108.800 -0.004 0.000 2.182 326 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.248 326 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.248 326 G C -0.099 174.795 174.900 -0.010 0.000 1.042 326 G CA -0.076 45.020 45.100 -0.006 0.000 0.775 326 G HN 0.219 nan 8.290 nan 0.000 0.501 327 I N 0.008 120.572 120.570 -0.010 0.000 2.474 327 I HA 0.746 4.915 4.170 -0.002 0.000 0.294 327 I C 0.766 176.871 176.117 -0.020 0.000 1.005 327 I CA 0.035 61.327 61.300 -0.012 0.000 1.113 327 I CB 1.980 39.977 38.000 -0.005 0.000 1.289 327 I HN 0.576 nan 8.210 nan 0.000 0.436 328 G N 4.767 113.549 108.800 -0.031 0.000 2.356 328 G HA2 0.370 4.329 3.960 -0.002 0.000 0.288 328 G HA3 0.370 4.329 3.960 -0.002 0.000 0.288 328 G C -1.790 173.066 174.900 -0.074 0.000 1.302 328 G CA -0.877 44.195 45.100 -0.047 0.000 0.887 328 G HN 0.659 nan 8.290 nan 0.000 0.521 329 R N -1.098 119.345 120.500 -0.095 0.000 2.728 329 R HA 0.517 4.856 4.340 -0.002 0.000 0.259 329 R C 0.204 176.419 176.300 -0.141 0.000 1.057 329 R CA -0.177 55.846 56.100 -0.129 0.000 0.908 329 R CB 1.101 31.311 30.300 -0.150 0.000 1.259 329 R HN 1.637 nan 8.270 nan 0.000 0.472 330 G N 1.875 110.585 108.800 -0.149 0.000 2.265 330 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.240 330 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.240 330 G C 0.569 175.333 174.900 -0.228 0.000 1.270 330 G CA 0.033 45.036 45.100 -0.161 0.000 0.901 330 G HN 0.711 nan 8.290 nan 0.000 0.507 331 Q N 2.701 122.293 119.800 -0.346 0.000 2.112 331 Q HA -0.158 4.181 4.340 -0.002 0.000 0.206 331 Q C 2.667 178.312 176.000 -0.591 0.000 0.987 331 Q CA 2.648 58.147 55.803 -0.507 0.000 0.858 331 Q CB -0.325 27.957 28.738 -0.760 0.000 0.905 331 Q HN 0.704 nan 8.270 nan 0.000 0.420 332 A N -0.948 121.488 122.820 -0.640 0.000 1.858 332 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 332 A C 2.326 179.803 177.584 -0.179 0.000 1.190 332 A CA 1.987 53.792 52.037 -0.387 0.000 0.617 332 A CB -1.125 17.758 19.000 -0.195 0.000 0.827 332 A HN 0.486 nan 8.150 nan 0.000 0.443 333 T N 0.393 114.898 114.554 -0.082 0.000 2.759 333 T HA -0.037 4.312 4.350 -0.002 0.000 0.269 333 T C 2.165 176.805 174.700 -0.101 0.000 1.042 333 T CA 1.565 63.641 62.100 -0.040 0.000 1.140 333 T CB -0.434 68.418 68.868 -0.025 0.000 0.864 333 T HN 0.596 nan 8.240 nan 0.000 0.455 334 A N 0.872 123.607 122.820 -0.141 0.000 1.902 334 A HA -0.035 4.284 4.320 -0.002 0.000 0.217 334 A C 2.580 180.095 177.584 -0.115 0.000 1.181 334 A CA 1.297 53.255 52.037 -0.132 0.000 0.623 334 A CB -0.929 17.988 19.000 -0.139 0.000 0.818 334 A HN 0.363 nan 8.150 nan 0.000 0.443 335 V N 0.192 120.035 119.914 -0.119 0.000 2.358 335 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 335 V C 2.419 178.456 176.094 -0.094 0.000 1.047 335 V CA 1.938 64.184 62.300 -0.090 0.000 1.035 335 V CB -0.671 31.133 31.823 -0.032 0.000 0.658 335 V HN 0.566 nan 8.190 nan 0.000 0.452 336 I N 0.435 120.952 120.570 -0.090 0.000 2.179 336 I HA -0.258 3.911 4.170 -0.002 0.000 0.242 336 I C 2.364 178.435 176.117 -0.076 0.000 1.088 336 I CA 2.141 63.394 61.300 -0.078 0.000 1.357 336 I CB -0.427 37.535 38.000 -0.064 0.000 1.051 336 I HN 0.375 nan 8.210 nan 0.000 0.409 337 D N 0.578 120.934 120.400 -0.074 0.000 2.097 337 D HA -0.137 4.502 4.640 -0.002 0.000 0.197 337 D C 2.157 178.390 176.300 -0.112 0.000 0.984 337 D CA 1.131 55.090 54.000 -0.068 0.000 0.826 337 D CB 0.097 40.861 40.800 -0.059 0.000 0.973 337 D HN 0.056 nan 8.370 nan 0.000 0.460 338 V N -0.149 119.682 119.914 -0.138 0.000 2.427 338 V HA -0.175 3.944 4.120 -0.002 0.000 0.248 338 V C 2.586 178.457 176.094 -0.372 0.000 1.051 338 V CA 1.100 63.267 62.300 -0.222 0.000 1.048 338 V CB -0.255 31.478 31.823 -0.150 0.000 0.666 338 V HN 0.148 nan 8.190 nan 0.000 0.456 339 V N 0.310 120.072 119.914 -0.255 0.000 2.407 339 V HA -0.239 3.880 4.120 -0.002 0.000 0.248 339 V C 2.680 178.637 176.094 -0.228 0.000 1.055 339 V CA 1.919 64.069 62.300 -0.251 0.000 1.049 339 V CB -0.979 30.759 31.823 -0.141 0.000 0.662 339 V HN 0.563 nan 8.190 nan 0.000 0.455 340 A N -0.189 122.534 122.820 -0.163 0.000 1.902 340 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 340 A C 2.190 179.695 177.584 -0.132 0.000 1.181 340 A CA 2.039 54.014 52.037 -0.103 0.000 0.623 340 A CB -0.449 18.518 19.000 -0.055 0.000 0.818 340 A HN 0.538 nan 8.150 nan 0.000 0.443 341 E N -0.130 119.941 120.200 -0.216 0.000 2.072 341 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 341 E C 2.226 178.608 176.600 -0.364 0.000 0.985 341 E CA 1.153 57.422 56.400 -0.217 0.000 0.801 341 E CB -0.249 29.323 29.700 -0.213 0.000 0.750 341 E HN 0.405 nan 8.360 nan 0.000 0.452 342 R N 0.625 120.636 120.500 -0.816 0.000 2.091 342 R HA -0.119 4.220 4.340 -0.002 0.000 0.238 342 R C 1.458 177.643 176.300 -0.192 0.000 1.136 342 R CA 1.617 57.210 56.100 -0.844 0.000 0.959 342 R CB -0.636 29.100 30.300 -0.940 0.000 0.856 342 R HN 0.219 nan 8.270 nan 0.000 0.437 343 N N 1.078 119.702 118.700 -0.126 0.000 2.188 343 N HA -0.118 4.621 4.740 -0.002 0.000 0.184 343 N C 1.671 177.272 175.510 0.152 0.000 1.018 343 N CA 1.255 54.346 53.050 0.068 0.000 0.858 343 N CB -0.128 38.389 38.487 0.049 0.000 0.989 343 N HN 0.337 nan 8.380 nan 0.000 0.426 344 K N -0.054 120.397 120.400 0.086 0.000 2.002 344 K HA -0.148 4.171 4.320 -0.002 0.000 0.209 344 K C 1.980 178.664 176.600 0.141 0.000 1.048 344 K CA 0.988 57.333 56.287 0.095 0.000 0.930 344 K CB -0.429 32.115 32.500 0.073 0.000 0.714 344 K HN 0.146 nan 8.250 nan 0.000 0.438 345 Y N 0.914 121.260 120.300 0.077 0.000 2.151 345 Y HA -0.330 4.219 4.550 -0.001 0.000 0.284 345 Y C 2.170 178.158 175.900 0.147 0.000 1.166 345 Y CA 1.652 59.831 58.100 0.132 0.000 1.163 345 Y CB -0.316 38.300 38.460 0.261 0.000 0.974 345 Y HN 0.053 nan 8.280 nan 0.000 0.511 346 F N 1.205 121.263 119.950 0.179 0.000 2.095 346 F HA -0.213 4.313 4.527 -0.001 0.000 0.298 346 F C 2.157 177.981 175.800 0.040 0.000 1.104 346 F CA 2.293 60.362 58.000 0.115 0.000 1.232 346 F CB -0.740 38.343 39.000 0.139 0.000 0.987 346 F HN 0.137 nan 8.300 nan 0.000 0.475 347 E N -0.137 120.010 120.200 -0.088 0.000 2.110 347 E HA -0.231 4.118 4.350 -0.002 0.000 0.193 347 E C 2.100 178.578 176.600 -0.203 0.000 0.988 347 E CA 1.619 57.891 56.400 -0.213 0.000 0.804 347 E CB -0.248 29.419 29.700 -0.055 0.000 0.745 347 E HN 0.599 nan 8.360 nan 0.000 0.458 348 E N -0.511 119.592 120.200 -0.161 0.000 2.152 348 E HA -0.115 4.234 4.350 -0.002 0.000 0.192 348 E C 1.973 178.428 176.600 -0.242 0.000 0.983 348 E CA 1.608 57.895 56.400 -0.189 0.000 0.818 348 E CB 0.150 29.730 29.700 -0.201 0.000 0.758 348 E HN 0.293 nan 8.360 nan 0.000 0.467 349 T N -4.666 109.710 114.554 -0.297 0.000 2.975 349 T HA 0.312 4.661 4.350 -0.002 0.000 0.257 349 T C 1.486 176.093 174.700 -0.155 0.000 1.003 349 T CA 0.394 62.344 62.100 -0.249 0.000 0.932 349 T CB 1.032 69.680 68.868 -0.365 0.000 1.087 349 T HN 0.225 nan 8.240 nan 0.000 0.512 350 G N 1.696 110.361 108.800 -0.225 0.000 2.159 350 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.256 350 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.256 350 G C -0.030 174.921 174.900 0.086 0.000 0.977 350 G CA 0.222 45.181 45.100 -0.235 0.000 0.652 350 G HN 0.673 nan 8.290 nan 0.000 0.531 351 I N 0.409 121.114 120.570 0.225 0.000 2.339 351 I HA 0.390 4.559 4.170 -0.002 0.000 0.290 351 I C -0.097 176.308 176.117 0.480 0.000 0.994 351 I CA -1.181 60.314 61.300 0.324 0.000 1.191 351 I CB 1.255 39.403 38.000 0.247 0.000 1.343 351 I HN 0.120 nan 8.210 nan 0.000 0.458 352 Y N 7.850 128.144 120.300 -0.010 0.000 2.367 352 Y HA 0.505 5.054 4.550 -0.002 0.000 0.342 352 Y C -0.337 175.364 175.900 -0.332 0.000 0.979 352 Y CA -0.390 57.458 58.100 -0.421 0.000 1.161 352 Y CB 0.664 38.432 38.460 -1.154 0.000 1.155 352 Y HN 0.385 nan 8.280 nan 0.000 0.503 353 I N 9.922 130.230 120.570 -0.436 0.000 2.328 353 I HA 0.303 4.472 4.170 -0.002 0.000 0.287 353 I C -2.309 173.659 176.117 -0.248 0.000 1.012 353 I CA -2.274 58.917 61.300 -0.182 0.000 1.195 353 I CB 1.203 39.181 38.000 -0.037 0.000 1.350 353 I HN 0.504 nan 8.210 nan 0.000 0.464 354 P HA 0.057 nan 4.420 nan 0.000 0.268 354 P C -0.759 176.603 177.300 0.104 0.000 1.205 354 P CA -0.117 63.089 63.100 0.176 0.000 0.771 354 P CB 0.751 32.730 31.700 0.466 0.000 0.858 355 V N 0.750 120.631 119.914 -0.054 0.000 2.769 355 V HA 0.642 4.761 4.120 -0.002 0.000 0.312 355 V C -0.795 175.020 176.094 -0.465 0.000 1.061 355 V CA -0.966 61.252 62.300 -0.137 0.000 0.931 355 V CB 1.745 33.512 31.823 -0.093 0.000 1.010 355 V HN 0.693 nan 8.190 nan 0.000 0.433 356 C N 3.534 122.512 119.300 -0.536 0.000 2.345 356 C HA 0.731 5.190 4.460 -0.002 0.000 0.323 356 C C 0.566 175.371 174.990 -0.307 0.000 1.276 356 C CA 0.077 58.635 59.018 -0.765 0.000 1.543 356 C CB 0.676 27.838 27.740 -0.964 0.000 2.211 356 C HN 1.209 nan 8.230 nan 0.000 0.493 357 S N 3.889 119.461 115.700 -0.212 0.000 2.416 357 S HA 0.303 4.772 4.470 -0.002 0.000 0.287 357 S C -0.567 174.018 174.600 -0.026 0.000 1.139 357 S CA -0.044 58.121 58.200 -0.058 0.000 1.058 357 S CB -0.038 63.194 63.200 0.053 0.000 0.967 357 S HN 0.876 nan 8.310 nan 0.000 0.495 358 D N 3.772 124.160 120.400 -0.019 0.000 2.349 358 D HA 0.621 5.260 4.640 -0.002 0.000 0.232 358 D C 0.317 176.631 176.300 0.022 0.000 1.071 358 D CA 0.878 54.882 54.000 0.008 0.000 0.832 358 D CB 0.774 41.571 40.800 -0.005 0.000 1.086 358 D HN 0.912 nan 8.370 nan 0.000 0.504 359 G N 1.905 110.735 108.800 0.051 0.000 2.699 359 G HA2 0.390 4.349 3.960 -0.002 0.000 0.686 359 G HA3 0.390 4.349 3.960 -0.002 0.000 0.686 359 G C 0.730 175.667 174.900 0.061 0.000 1.301 359 G CA 0.047 45.176 45.100 0.048 0.000 0.816 359 G HN 1.501 nan 8.290 nan 0.000 0.595 360 G N -1.288 107.540 108.800 0.048 0.000 2.199 360 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.254 360 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.254 360 G C 0.546 175.544 174.900 0.163 0.000 0.982 360 G CA 0.639 45.769 45.100 0.050 0.000 0.632 360 G HN 1.654 nan 8.290 nan 0.000 0.529 361 I N 1.911 122.569 120.570 0.146 0.000 2.421 361 I HA 0.251 4.420 4.170 -0.002 0.000 0.291 361 I C 1.585 177.739 176.117 0.060 0.000 1.089 361 I CA 0.200 61.576 61.300 0.126 0.000 1.354 361 I CB 0.925 38.911 38.000 -0.022 0.000 1.413 361 I HN -0.038 nan 8.210 nan 0.000 0.513 362 V N 7.179 127.165 119.914 0.120 0.000 2.908 362 V HA 0.074 4.193 4.120 -0.002 0.000 0.240 362 V C -0.031 175.752 176.094 -0.519 0.000 1.117 362 V CA 0.585 62.733 62.300 -0.254 0.000 1.133 362 V CB -0.078 31.499 31.823 -0.410 0.000 0.857 362 V HN 0.491 nan 8.190 nan 0.000 0.478 363 Y N 0.159 120.212 120.300 -0.411 0.000 2.528 363 Y HA 0.433 4.982 4.550 -0.001 0.000 0.335 363 Y C 1.183 176.863 175.900 -0.366 0.000 1.093 363 Y CA -1.490 56.347 58.100 -0.437 0.000 1.134 363 Y CB 0.555 38.649 38.460 -0.611 0.000 1.253 363 Y HN -0.088 nan 8.280 nan 0.000 0.478 364 D N 0.283 120.701 120.400 0.030 0.000 2.123 364 D HA -0.240 4.399 4.640 -0.002 0.000 0.196 364 D C 1.877 178.157 176.300 -0.033 0.000 0.992 364 D CA 1.898 55.897 54.000 -0.003 0.000 0.833 364 D CB -0.412 40.427 40.800 0.065 0.000 0.954 364 D HN 0.772 nan 8.370 nan 0.000 0.455 365 Y N -0.016 120.250 120.300 -0.057 0.000 2.483 365 Y HA -0.147 4.402 4.550 -0.001 0.000 0.291 365 Y C 1.908 177.798 175.900 -0.017 0.000 1.143 365 Y CA 1.155 59.226 58.100 -0.048 0.000 1.289 365 Y CB -0.733 37.700 38.460 -0.046 0.000 0.983 365 Y HN 0.052 nan 8.280 nan 0.000 0.556 366 H N 0.358 119.055 119.070 -0.621 0.000 2.423 366 H HA -0.085 4.470 4.556 -0.002 0.000 0.297 366 H C 2.016 176.941 175.328 -0.672 0.000 1.075 366 H CA 1.658 57.262 56.048 -0.740 0.000 1.342 366 H CB -0.356 29.047 29.762 -0.599 0.000 1.395 366 H HN 0.497 nan 8.280 nan 0.000 0.530 367 M N -0.373 119.058 119.600 -0.282 0.000 2.086 367 M HA -0.151 4.328 4.480 -0.002 0.000 0.261 367 M C 2.162 178.340 176.300 -0.204 0.000 1.067 367 M CA 1.937 57.085 55.300 -0.252 0.000 1.116 367 M CB -0.276 32.212 32.600 -0.187 0.000 1.348 367 M HN 0.144 nan 8.290 nan 0.000 0.407 368 T N 1.175 115.655 114.554 -0.123 0.000 2.788 368 T HA -0.084 4.265 4.350 -0.002 0.000 0.268 368 T C 1.846 176.492 174.700 -0.090 0.000 1.044 368 T CA 1.092 63.154 62.100 -0.063 0.000 1.139 368 T CB -0.360 68.516 68.868 0.012 0.000 0.867 368 T HN 0.303 nan 8.240 nan 0.000 0.454 369 L N 0.719 121.859 121.223 -0.139 0.000 2.027 369 L HA -0.067 4.272 4.340 -0.002 0.000 0.206 369 L C 3.111 179.838 176.870 -0.238 0.000 1.074 369 L CA 1.218 55.964 54.840 -0.157 0.000 0.745 369 L CB -0.724 41.243 42.059 -0.154 0.000 0.898 369 L HN 0.255 nan 8.230 nan 0.000 0.433 370 A N 0.213 122.758 122.820 -0.460 0.000 1.908 370 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 370 A C 2.242 179.759 177.584 -0.112 0.000 1.181 370 A CA 1.536 53.408 52.037 -0.274 0.000 0.627 370 A CB -0.724 18.067 19.000 -0.348 0.000 0.818 370 A HN 0.355 nan 8.150 nan 0.000 0.445 371 L N -0.885 120.269 121.223 -0.114 0.000 2.027 371 L HA -0.175 4.164 4.340 -0.002 0.000 0.206 371 L C 3.110 179.956 176.870 -0.039 0.000 1.074 371 L CA 1.076 55.883 54.840 -0.055 0.000 0.745 371 L CB -0.627 41.407 42.059 -0.042 0.000 0.898 371 L HN 0.426 nan 8.230 nan 0.000 0.433 372 A N -0.176 122.616 122.820 -0.047 0.000 1.978 372 A HA -0.220 4.099 4.320 -0.002 0.000 0.220 372 A C 2.221 179.785 177.584 -0.032 0.000 1.170 372 A CA 1.752 53.771 52.037 -0.030 0.000 0.636 372 A CB -0.540 18.445 19.000 -0.024 0.000 0.810 372 A HN 0.412 nan 8.150 nan 0.000 0.448 373 M N -1.612 117.960 119.600 -0.047 0.000 2.630 373 M HA 0.119 4.598 4.480 -0.002 0.000 0.254 373 M C 1.452 177.728 176.300 -0.040 0.000 1.092 373 M CA 0.961 56.230 55.300 -0.050 0.000 1.087 373 M CB 0.160 32.728 32.600 -0.052 0.000 1.453 373 M HN 0.652 nan 8.290 nan 0.000 0.509 374 G N -0.221 108.562 108.800 -0.028 0.000 2.336 374 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.194 374 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.194 374 G C 0.210 175.096 174.900 -0.023 0.000 0.999 374 G CA -0.264 44.823 45.100 -0.021 0.000 0.669 374 G HN 0.617 nan 8.290 nan 0.000 0.482 375 A N 0.766 123.562 122.820 -0.040 0.000 2.511 375 A HA 0.496 4.815 4.320 -0.002 0.000 0.242 375 A C 1.150 178.720 177.584 -0.023 0.000 1.069 375 A CA 1.051 53.047 52.037 -0.068 0.000 0.763 375 A CB 0.215 19.168 19.000 -0.078 0.000 1.001 375 A HN 0.269 nan 8.150 nan 0.000 0.498 376 D N 0.698 121.087 120.400 -0.017 0.000 2.162 376 D HA 0.121 4.760 4.640 -0.002 0.000 0.205 376 D C 0.129 176.566 176.300 0.227 0.000 0.964 376 D CA 1.574 55.660 54.000 0.144 0.000 0.847 376 D CB 0.065 41.037 40.800 0.287 0.000 0.988 376 D HN 0.630 nan 8.370 nan 0.000 0.480 377 F N -0.632 119.310 119.950 -0.014 0.000 2.643 377 F HA 0.593 5.119 4.527 -0.002 0.000 0.314 377 F C -1.243 174.540 175.800 -0.029 0.000 1.096 377 F CA -1.486 56.495 58.000 -0.031 0.000 0.953 377 F CB 0.963 39.932 39.000 -0.053 0.000 1.345 377 F HN -0.390 nan 8.300 nan 0.000 0.468 378 I N 2.705 123.372 120.570 0.162 0.000 2.433 378 I HA 0.453 4.622 4.170 -0.002 0.000 0.292 378 I C -0.740 175.467 176.117 0.150 0.000 1.001 378 I CA -0.821 60.516 61.300 0.060 0.000 1.119 378 I CB 2.062 40.061 38.000 -0.002 0.000 1.289 378 I HN 0.742 nan 8.210 nan 0.000 0.438 379 M N 7.178 126.841 119.600 0.106 0.000 2.180 379 M HA 0.615 5.094 4.480 -0.002 0.000 0.350 379 M C -1.891 174.498 176.300 0.149 0.000 1.125 379 M CA -0.421 54.975 55.300 0.160 0.000 1.031 379 M CB 0.989 33.651 32.600 0.103 0.000 1.623 379 M HN 0.434 nan 8.290 nan 0.000 0.451 380 L N 4.098 125.471 121.223 0.249 0.000 2.388 380 L HA 0.753 5.092 4.340 -0.002 0.000 0.264 380 L C 0.415 177.472 176.870 0.311 0.000 0.998 380 L CA -0.270 54.697 54.840 0.211 0.000 0.817 380 L CB 1.973 44.073 42.059 0.068 0.000 1.338 380 L HN 0.841 nan 8.230 nan 0.000 0.414 381 G N -0.075 108.829 108.800 0.173 0.000 2.710 381 G HA2 0.049 4.008 3.960 -0.002 0.000 0.215 381 G HA3 0.049 4.008 3.960 -0.002 0.000 0.215 381 G C 1.261 176.058 174.900 -0.171 0.000 1.345 381 G CA 0.148 45.339 45.100 0.152 0.000 0.812 381 G HN 0.528 nan 8.290 nan 0.000 0.606 382 R N -0.654 119.588 120.500 -0.429 0.000 2.112 382 R HA -0.222 4.117 4.340 -0.002 0.000 0.242 382 R C 2.220 178.186 176.300 -0.557 0.000 1.137 382 R CA 2.134 57.741 56.100 -0.821 0.000 0.944 382 R CB -0.732 29.283 30.300 -0.475 0.000 0.857 382 R HN 0.391 nan 8.270 nan 0.000 0.435 383 Y N 0.155 120.153 120.300 -0.503 0.000 2.102 383 Y HA -0.310 4.240 4.550 -0.001 0.000 0.280 383 Y C 1.748 177.012 175.900 -1.061 0.000 1.178 383 Y CA 2.379 60.088 58.100 -0.652 0.000 1.146 383 Y CB -0.504 37.593 38.460 -0.604 0.000 0.968 383 Y HN 0.096 nan 8.280 nan 0.000 0.504 384 F N -0.771 118.872 119.950 -0.511 0.000 2.335 384 F HA 0.028 4.554 4.527 -0.002 0.000 0.296 384 F C 2.540 177.933 175.800 -0.678 0.000 1.091 384 F CA 0.570 58.170 58.000 -0.667 0.000 1.399 384 F CB -0.729 38.227 39.000 -0.072 0.000 1.067 384 F HN 0.119 nan 8.300 nan 0.000 0.520 385 A N 0.788 123.381 122.820 -0.377 0.000 1.986 385 A HA -0.239 4.080 4.320 -0.002 0.000 0.220 385 A C 2.096 179.498 177.584 -0.304 0.000 1.171 385 A CA 1.638 53.484 52.037 -0.319 0.000 0.640 385 A CB -0.707 17.969 19.000 -0.541 0.000 0.811 385 A HN 0.371 nan 8.150 nan 0.000 0.451 386 R N -1.587 118.597 120.500 -0.526 0.000 2.316 386 R HA 0.061 4.400 4.340 -0.002 0.000 0.202 386 R C -0.452 175.710 176.300 -0.229 0.000 1.029 386 R CA 0.053 55.925 56.100 -0.380 0.000 1.018 386 R CB -0.164 29.840 30.300 -0.493 0.000 0.888 386 R HN 0.440 nan 8.270 nan 0.000 0.471 387 F N 0.596 120.447 119.950 -0.166 0.000 2.370 387 F HA 0.094 4.620 4.527 -0.002 0.000 0.324 387 F C 1.780 177.572 175.800 -0.014 0.000 1.116 387 F CA -1.783 56.116 58.000 -0.168 0.000 1.123 387 F CB 0.563 39.508 39.000 -0.093 0.000 1.238 387 F HN -0.190 nan 8.300 nan 0.000 0.536 388 E N 0.936 121.273 120.200 0.229 0.000 2.160 388 E HA -0.217 4.132 4.350 -0.002 0.000 0.195 388 E C 1.364 178.081 176.600 0.195 0.000 0.991 388 E CA 1.677 58.255 56.400 0.297 0.000 0.810 388 E CB -0.050 29.796 29.700 0.243 0.000 0.742 388 E HN 0.605 nan 8.360 nan 0.000 0.466 389 E N 0.173 120.470 120.200 0.162 0.000 2.418 389 E HA 0.007 4.356 4.350 -0.002 0.000 0.197 389 E C 0.359 177.020 176.600 0.102 0.000 1.026 389 E CA 0.598 57.062 56.400 0.106 0.000 0.862 389 E CB -0.064 29.678 29.700 0.070 0.000 0.799 389 E HN 0.279 nan 8.360 nan 0.000 0.518 390 S N 0.903 116.681 115.700 0.130 0.000 2.585 390 S HA 0.111 4.580 4.470 -0.002 0.000 0.273 390 S C -1.608 173.034 174.600 0.071 0.000 1.339 390 S CA -1.111 57.137 58.200 0.080 0.000 1.028 390 S CB 0.902 64.132 63.200 0.049 0.000 0.906 390 S HN -0.065 nan 8.310 nan 0.000 0.528 391 P HA 0.078 nan 4.420 nan 0.000 0.249 391 P C 0.480 177.829 177.300 0.081 0.000 1.241 391 P CA 0.159 63.300 63.100 0.067 0.000 0.781 391 P CB -0.658 31.090 31.700 0.079 0.000 1.088 392 T N -1.588 113.006 114.554 0.067 0.000 2.874 392 T HA 0.401 4.750 4.350 -0.002 0.000 0.281 392 T C 0.497 175.283 174.700 0.143 0.000 0.994 392 T CA -0.960 61.219 62.100 0.132 0.000 1.015 392 T CB 1.288 70.214 68.868 0.096 0.000 1.028 392 T HN 0.147 nan 8.240 nan 0.000 0.523 393 R N 0.902 121.500 120.500 0.164 0.000 2.441 393 R HA 0.381 4.720 4.340 -0.002 0.000 0.284 393 R C -0.583 175.792 176.300 0.125 0.000 1.070 393 R CA -0.808 55.367 56.100 0.125 0.000 1.047 393 R CB 0.528 30.896 30.300 0.113 0.000 1.016 393 R HN 0.551 nan 8.270 nan 0.000 0.477 394 K N 2.641 123.089 120.400 0.080 0.000 2.258 394 K HA 0.208 4.527 4.320 -0.002 0.000 0.284 394 K C -0.107 176.524 176.600 0.052 0.000 1.051 394 K CA -0.572 55.743 56.287 0.048 0.000 0.923 394 K CB 1.549 34.004 32.500 -0.074 0.000 1.046 394 K HN 0.590 nan 8.250 nan 0.000 0.474 395 V N -0.485 119.485 119.914 0.094 0.000 3.126 395 V HA 0.601 4.720 4.120 -0.002 0.000 0.314 395 V C -0.407 175.707 176.094 0.034 0.000 1.138 395 V CA -0.737 61.614 62.300 0.084 0.000 1.034 395 V CB 2.108 34.038 31.823 0.179 0.000 1.075 395 V HN 0.604 nan 8.190 nan 0.000 0.442 396 T N 3.162 117.713 114.554 -0.004 0.000 2.807 396 T HA 0.762 5.111 4.350 -0.002 0.000 0.279 396 T C -0.552 174.108 174.700 -0.068 0.000 0.993 396 T CA -0.074 62.008 62.100 -0.030 0.000 0.970 396 T CB 0.940 69.792 68.868 -0.027 0.000 0.950 396 T HN 0.674 nan 8.240 nan 0.000 0.441 397 I N 3.158 123.675 120.570 -0.088 0.000 2.500 397 I HA 0.301 4.470 4.170 -0.002 0.000 0.286 397 I C -0.438 175.633 176.117 -0.078 0.000 1.063 397 I CA -1.002 60.222 61.300 -0.126 0.000 1.062 397 I CB 1.703 39.554 38.000 -0.248 0.000 1.223 397 I HN 0.609 nan 8.210 nan 0.000 0.435 398 N N 4.544 123.208 118.700 -0.060 0.000 2.727 398 N HA -0.195 4.544 4.740 -0.002 0.000 0.249 398 N C 0.873 176.369 175.510 -0.024 0.000 1.048 398 N CA 1.367 54.394 53.050 -0.038 0.000 0.714 398 N CB -0.929 37.537 38.487 -0.036 0.000 0.959 398 N HN 1.164 nan 8.380 nan 0.000 0.544 399 G N -2.716 106.070 108.800 -0.022 0.000 2.184 399 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.264 399 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.264 399 G C 0.086 174.982 174.900 -0.006 0.000 0.975 399 G CA 0.550 45.643 45.100 -0.012 0.000 0.642 399 G HN 0.604 nan 8.290 nan 0.000 0.536 400 S N -0.379 115.316 115.700 -0.009 0.000 2.475 400 S HA 0.599 5.068 4.470 -0.002 0.000 0.298 400 S C 0.302 174.909 174.600 0.011 0.000 1.119 400 S CA -0.515 57.690 58.200 0.008 0.000 1.085 400 S CB 2.396 65.602 63.200 0.011 0.000 1.028 400 S HN 0.657 nan 8.310 nan 0.000 0.489 401 V N 5.397 125.332 119.914 0.035 0.000 2.405 401 V HA 0.240 4.359 4.120 -0.002 0.000 0.264 401 V C 0.213 176.368 176.094 0.102 0.000 1.048 401 V CA -0.034 62.284 62.300 0.031 0.000 0.966 401 V CB -0.024 31.792 31.823 -0.012 0.000 1.015 401 V HN 0.765 nan 8.190 nan 0.000 0.477 402 M N 4.088 123.748 119.600 0.100 0.000 2.734 402 M HA 0.682 5.161 4.480 -0.002 0.000 0.264 402 M C -0.315 176.119 176.300 0.224 0.000 1.080 402 M CA -0.796 54.610 55.300 0.177 0.000 0.981 402 M CB 1.216 33.932 32.600 0.193 0.000 1.514 402 M HN 0.388 nan 8.290 nan 0.000 0.569 403 K N 0.609 121.171 120.400 0.270 0.000 2.561 403 K HA 0.306 4.625 4.320 -0.002 0.000 0.254 403 K C -1.301 175.418 176.600 0.198 0.000 0.942 403 K CA -0.482 55.940 56.287 0.224 0.000 0.818 403 K CB 2.427 35.036 32.500 0.182 0.000 1.306 403 K HN 0.575 nan 8.250 nan 0.000 0.435 404 E N 1.267 121.562 120.200 0.158 0.000 2.404 404 E HA 0.077 4.427 4.350 -0.002 0.000 0.261 404 E C -0.967 175.728 176.600 0.157 0.000 1.074 404 E CA 0.200 56.642 56.400 0.071 0.000 0.917 404 E CB 0.479 30.307 29.700 0.214 0.000 0.965 404 E HN 0.356 nan 8.360 nan 0.000 0.433 405 Y N 2.041 122.330 120.300 -0.019 0.000 2.299 405 Y HA 0.298 4.847 4.550 -0.002 0.000 0.318 405 Y C -2.132 173.775 175.900 0.012 0.000 1.205 405 Y CA -1.066 56.942 58.100 -0.154 0.000 1.106 405 Y CB 0.548 38.921 38.460 -0.144 0.000 1.246 405 Y HN 0.642 nan 8.280 nan 0.000 0.415 406 W N 4.375 125.330 121.300 -0.576 0.000 2.962 406 W HA 0.941 5.602 4.660 0.002 0.000 0.341 406 W C -0.466 175.695 176.519 -0.596 0.000 1.155 406 W CA -1.628 55.417 57.345 -0.500 0.000 1.165 406 W CB 1.000 30.292 29.460 -0.281 0.000 1.435 406 W HN 0.876 nan 8.180 nan 0.000 0.546 407 G N 0.953 109.636 108.800 -0.194 0.000 2.448 407 G HA2 0.217 4.176 3.960 -0.002 0.000 0.285 407 G HA3 0.217 4.176 3.960 -0.002 0.000 0.285 407 G C 0.344 175.229 174.900 -0.024 0.000 1.176 407 G CA -0.516 44.468 45.100 -0.194 0.000 0.852 407 G HN 0.656 nan 8.290 nan 0.000 0.530 408 E N 1.349 121.519 120.200 -0.051 0.000 2.338 408 E HA -0.060 4.289 4.350 -0.002 0.000 0.197 408 E C 2.199 178.835 176.600 0.059 0.000 1.007 408 E CA 0.784 57.199 56.400 0.024 0.000 0.849 408 E CB 0.151 29.854 29.700 0.005 0.000 0.774 408 E HN 0.546 nan 8.360 nan 0.000 0.506 409 G N 1.147 109.967 108.800 0.034 0.000 3.189 409 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.225 409 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.225 409 G C 0.595 175.516 174.900 0.035 0.000 1.159 409 G CA 0.167 45.288 45.100 0.036 0.000 0.763 409 G HN 0.198 nan 8.290 nan 0.000 0.549 410 S N -0.034 115.695 115.700 0.049 0.000 2.632 410 S HA 0.452 4.921 4.470 -0.002 0.000 0.271 410 S C 0.582 175.194 174.600 0.021 0.000 1.260 410 S CA 0.011 58.230 58.200 0.032 0.000 1.010 410 S CB 1.546 64.772 63.200 0.043 0.000 0.965 410 S HN 0.413 nan 8.310 nan 0.000 0.534 411 S N 0.844 116.537 115.700 -0.013 0.000 3.065 411 S HA 0.443 4.912 4.470 -0.002 0.000 0.311 411 S C 0.435 174.997 174.600 -0.063 0.000 1.204 411 S CA -0.378 57.806 58.200 -0.027 0.000 1.040 411 S CB -0.659 62.520 63.200 -0.034 0.000 1.436 411 S HN 1.169 nan 8.310 nan 0.000 0.532 412 R N 0.681 121.154 120.500 -0.045 0.000 1.588 412 R HA 0.120 4.459 4.340 -0.002 0.000 0.030 412 R C 1.270 177.572 176.300 0.002 0.000 0.818 412 R CA 0.356 56.399 56.100 -0.095 0.000 3.474 412 R CB -0.970 29.170 30.300 -0.268 0.000 0.772 412 R HN 0.480 nan 8.270 nan 0.000 0.576 413 A N 1.465 124.339 122.820 0.089 0.000 1.956 413 A HA 0.258 4.577 4.320 -0.002 0.000 0.212 413 A C 1.894 179.666 177.584 0.313 0.000 1.188 413 A CA 0.686 52.856 52.037 0.222 0.000 0.675 413 A CB -0.210 18.945 19.000 0.258 0.000 0.845 413 A HN 0.282 nan 8.150 nan 0.000 0.455 414 R N 0.529 121.156 120.500 0.211 0.000 2.189 414 R HA 0.004 4.343 4.340 -0.002 0.000 0.223 414 R C 0.167 176.543 176.300 0.126 0.000 1.092 414 R CA 1.106 57.333 56.100 0.213 0.000 0.989 414 R CB -0.139 30.220 30.300 0.099 0.000 0.876 414 R HN 0.407 nan 8.270 nan 0.000 0.457 415 N N 0.821 119.559 118.700 0.062 0.000 2.320 415 N HA -0.015 4.724 4.740 -0.002 0.000 0.237 415 N C 0.163 175.617 175.510 -0.094 0.000 1.129 415 N CA -0.090 52.908 53.050 -0.088 0.000 0.854 415 N CB 0.107 38.554 38.487 -0.066 0.000 1.083 415 N HN 0.260 nan 8.380 nan 0.000 0.504 435 S N 1.010 116.686 115.700 -0.040 0.000 2.761 435 S HA 0.658 5.127 4.470 -0.002 0.000 0.290 435 S C -1.711 172.754 174.600 -0.225 0.000 1.222 435 S CA -0.694 57.489 58.200 -0.027 0.000 0.954 435 S CB 1.205 64.471 63.200 0.111 0.000 1.281 435 S HN 0.347 nan 8.310 nan 0.000 0.527 436 Y N -0.062 120.322 120.300 0.140 0.000 2.536 436 Y HA 0.759 5.307 4.550 -0.003 0.000 0.347 436 Y C -0.232 175.723 175.900 0.092 0.000 1.000 436 Y CA -0.699 57.475 58.100 0.124 0.000 1.051 436 Y CB 2.280 40.793 38.460 0.088 0.000 1.259 436 Y HN 0.850 nan 8.280 nan 0.000 0.468 437 V N -0.315 119.725 119.914 0.211 0.000 2.841 437 V HA 0.717 4.836 4.120 -0.002 0.000 0.310 437 V C -2.992 173.150 176.094 0.079 0.000 1.090 437 V CA -2.955 59.388 62.300 0.071 0.000 0.930 437 V CB 2.093 33.863 31.823 -0.088 0.000 1.014 437 V HN 0.548 nan 8.190 nan 0.000 0.425 438 P HA 0.076 nan 4.420 nan 0.000 0.268 438 P C -0.964 176.375 177.300 0.065 0.000 1.204 438 P CA 0.216 63.354 63.100 0.062 0.000 0.768 438 P CB 0.338 32.055 31.700 0.028 0.000 0.842 439 Y N 3.326 123.633 120.300 0.013 0.000 2.569 439 Y HA 0.212 4.761 4.550 -0.001 0.000 0.332 439 Y C 1.122 177.040 175.900 0.030 0.000 1.120 439 Y CA 0.165 58.280 58.100 0.025 0.000 1.416 439 Y CB 0.366 38.850 38.460 0.040 0.000 1.210 439 Y HN 0.516 nan 8.280 nan 0.000 0.528 440 A N 4.483 127.047 122.820 -0.428 0.000 2.348 440 A HA 0.558 4.877 4.320 -0.002 0.000 0.224 440 A C 1.280 178.615 177.584 -0.415 0.000 1.227 440 A CA 0.597 52.470 52.037 -0.273 0.000 0.885 440 A CB -0.752 18.215 19.000 -0.054 0.000 0.933 440 A HN 1.542 nan 8.150 nan 0.000 0.506 441 G N -0.064 108.141 108.800 -0.993 0.000 2.466 441 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.218 441 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.218 441 G C -0.773 173.908 174.900 -0.365 0.000 1.237 441 G CA -0.443 44.270 45.100 -0.644 0.000 0.954 441 G HN 0.274 nan 8.290 nan 0.000 0.580 442 K N 0.572 120.816 120.400 -0.261 0.000 2.218 442 K HA 0.394 4.713 4.320 -0.002 0.000 0.276 442 K C 1.609 177.874 176.600 -0.558 0.000 1.022 442 K CA -0.251 55.878 56.287 -0.263 0.000 0.946 442 K CB 1.507 33.920 32.500 -0.145 0.000 1.000 442 K HN 0.584 nan 8.250 nan 0.000 0.468 443 L N 3.224 124.101 121.223 -0.577 0.000 2.012 443 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 443 L C 2.447 179.041 176.870 -0.460 0.000 1.073 443 L CA 1.801 56.165 54.840 -0.794 0.000 0.748 443 L CB -0.149 41.776 42.059 -0.223 0.000 0.891 443 L HN 0.678 nan 8.230 nan 0.000 0.431 444 K N -0.281 119.968 120.400 -0.252 0.000 2.044 444 K HA -0.245 4.074 4.320 -0.002 0.000 0.210 444 K C 1.682 178.188 176.600 -0.158 0.000 1.049 444 K CA 2.154 58.350 56.287 -0.151 0.000 0.927 444 K CB -0.230 32.211 32.500 -0.098 0.000 0.713 444 K HN 0.479 nan 8.250 nan 0.000 0.443 445 D N 0.441 120.723 120.400 -0.196 0.000 2.084 445 D HA -0.159 4.480 4.640 -0.002 0.000 0.194 445 D C 1.781 177.979 176.300 -0.169 0.000 0.990 445 D CA 1.017 54.923 54.000 -0.158 0.000 0.826 445 D CB -0.380 40.329 40.800 -0.152 0.000 0.971 445 D HN 0.343 nan 8.370 nan 0.000 0.453 446 N N 0.753 119.275 118.700 -0.296 0.000 2.058 446 N HA -0.108 4.631 4.740 -0.002 0.000 0.191 446 N C 2.202 177.676 175.510 -0.060 0.000 1.037 446 N CA 0.696 53.608 53.050 -0.230 0.000 0.848 446 N CB -0.313 37.886 38.487 -0.480 0.000 1.021 446 N HN 0.012 nan 8.380 nan 0.000 0.422 447 V N 1.980 121.850 119.914 -0.073 0.000 2.324 447 V HA -0.244 3.875 4.120 -0.002 0.000 0.250 447 V C 2.428 178.543 176.094 0.036 0.000 1.060 447 V CA 1.703 64.052 62.300 0.082 0.000 1.042 447 V CB -0.563 31.316 31.823 0.092 0.000 0.650 447 V HN 0.395 nan 8.190 nan 0.000 0.450 448 E N -0.129 120.063 120.200 -0.013 0.000 2.077 448 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 448 E C 2.253 178.852 176.600 -0.001 0.000 0.989 448 E CA 1.397 57.790 56.400 -0.011 0.000 0.800 448 E CB -0.222 29.460 29.700 -0.029 0.000 0.746 448 E HN 0.591 nan 8.360 nan 0.000 0.452 449 A N 0.505 123.324 122.820 -0.003 0.000 1.858 449 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 449 A C 2.399 180.000 177.584 0.028 0.000 1.190 449 A CA 1.885 53.927 52.037 0.008 0.000 0.617 449 A CB -0.769 18.233 19.000 0.004 0.000 0.827 449 A HN 0.290 nan 8.150 nan 0.000 0.443 450 S N 0.124 115.859 115.700 0.058 0.000 2.365 450 S HA -0.156 4.313 4.470 -0.002 0.000 0.225 450 S C 1.800 176.412 174.600 0.020 0.000 1.039 450 S CA 1.705 59.940 58.200 0.059 0.000 1.033 450 S CB -0.542 62.718 63.200 0.100 0.000 0.887 450 S HN 0.489 nan 8.310 nan 0.000 0.447 451 L N 1.442 122.675 121.223 0.015 0.000 2.217 451 L HA -0.056 4.283 4.340 -0.002 0.000 0.211 451 L C 2.172 179.043 176.870 0.002 0.000 1.107 451 L CA 0.673 55.514 54.840 0.002 0.000 0.783 451 L CB -0.663 41.399 42.059 0.005 0.000 0.919 451 L HN 0.277 nan 8.230 nan 0.000 0.442 452 N N 0.590 119.293 118.700 0.005 0.000 2.142 452 N HA -0.188 4.551 4.740 -0.002 0.000 0.186 452 N C 1.806 177.317 175.510 0.002 0.000 1.023 452 N CA 1.160 54.211 53.050 0.001 0.000 0.852 452 N CB -0.052 38.435 38.487 0.000 0.000 0.998 452 N HN 0.315 nan 8.380 nan 0.000 0.424 453 K N 0.947 121.352 120.400 0.007 0.000 2.057 453 K HA -0.060 4.259 4.320 -0.002 0.000 0.207 453 K C 1.899 178.504 176.600 0.009 0.000 1.049 453 K CA 0.830 57.123 56.287 0.010 0.000 0.931 453 K CB 0.051 32.564 32.500 0.021 0.000 0.714 453 K HN -0.105 nan 8.250 nan 0.000 0.440 454 V N 1.739 121.656 119.914 0.005 0.000 2.261 454 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 454 V C 2.126 178.219 176.094 -0.001 0.000 1.047 454 V CA 1.912 64.211 62.300 -0.000 0.000 1.015 454 V CB -0.417 31.398 31.823 -0.014 0.000 0.642 454 V HN 0.357 nan 8.190 nan 0.000 0.446 455 K N 0.079 120.477 120.400 -0.002 0.000 2.063 455 K HA -0.206 4.113 4.320 -0.002 0.000 0.208 455 K C 2.507 179.105 176.600 -0.003 0.000 1.048 455 K CA 1.772 58.057 56.287 -0.003 0.000 0.928 455 K CB -0.466 32.032 32.500 -0.004 0.000 0.713 455 K HN 0.423 nan 8.250 nan 0.000 0.442 456 S N 0.394 116.092 115.700 -0.002 0.000 2.359 456 S HA -0.169 4.300 4.470 -0.002 0.000 0.224 456 S C 1.950 176.548 174.600 -0.004 0.000 1.035 456 S CA 2.053 60.250 58.200 -0.004 0.000 1.018 456 S CB -0.423 62.774 63.200 -0.005 0.000 0.876 456 S HN 0.302 nan 8.310 nan 0.000 0.448 457 T N 2.358 116.911 114.554 -0.001 0.000 2.746 457 T HA -0.056 4.293 4.350 -0.002 0.000 0.267 457 T C 1.864 176.564 174.700 0.000 0.000 1.039 457 T CA 1.713 63.813 62.100 -0.000 0.000 1.142 457 T CB -0.359 68.515 68.868 0.009 0.000 0.866 457 T HN 0.401 nan 8.240 nan 0.000 0.444 458 M N 0.461 120.061 119.600 -0.000 0.000 2.106 458 M HA -0.138 4.341 4.480 -0.002 0.000 0.259 458 M C 2.607 178.906 176.300 -0.002 0.000 1.068 458 M CA 1.312 56.612 55.300 -0.001 0.000 1.100 458 M CB -0.678 31.921 32.600 -0.003 0.000 1.351 458 M HN 0.337 nan 8.290 nan 0.000 0.404 459 c N 0.323 118.921 118.600 -0.003 0.000 2.435 459 c HA -0.114 4.455 4.570 -0.002 0.000 0.279 459 c C 2.175 176.262 174.090 -0.004 0.000 1.321 459 c CA 1.036 57.363 56.329 -0.004 0.000 1.752 459 c CB -1.609 40.898 42.510 -0.005 0.000 1.959 459 c HN 0.601 nan 8.230 nan 0.000 0.500 460 N N -0.288 118.409 118.700 -0.005 0.000 2.272 460 N HA -0.140 4.599 4.740 -0.002 0.000 0.185 460 N C 1.199 176.707 175.510 -0.003 0.000 1.014 460 N CA 1.490 54.536 53.050 -0.006 0.000 0.870 460 N CB -0.160 38.321 38.487 -0.009 0.000 0.975 460 N HN 0.497 nan 8.380 nan 0.000 0.433 461 C N -0.387 118.912 119.300 -0.001 0.000 2.626 461 C HA 0.352 4.811 4.460 -0.002 0.000 0.266 461 C C 1.529 176.520 174.990 0.002 0.000 1.317 461 C CA 0.064 59.083 59.018 0.002 0.000 1.716 461 C CB -1.080 26.662 27.740 0.004 0.000 1.819 461 C HN 0.638 nan 8.230 nan 0.000 0.578 462 G N 0.854 109.654 108.800 -0.000 0.000 2.182 462 G HA2 0.074 4.033 3.960 -0.002 0.000 0.248 462 G HA3 0.074 4.033 3.960 -0.002 0.000 0.248 462 G C -0.136 174.764 174.900 0.000 0.000 1.042 462 G CA 0.266 45.366 45.100 0.000 0.000 0.775 462 G HN 0.992 nan 8.290 nan 0.000 0.501 463 A N -0.341 122.479 122.820 -0.001 0.000 2.343 463 A HA 0.803 5.122 4.320 -0.002 0.000 0.316 463 A C 0.719 178.301 177.584 -0.003 0.000 1.104 463 A CA -0.605 51.431 52.037 -0.001 0.000 0.768 463 A CB 1.074 20.074 19.000 -0.001 0.000 1.213 463 A HN 0.509 nan 8.150 nan 0.000 0.456 464 L N 1.505 122.725 121.223 -0.004 0.000 2.590 464 L HA 0.183 4.522 4.340 -0.002 0.000 0.227 464 L C 1.068 177.934 176.870 -0.008 0.000 1.099 464 L CA 1.579 56.416 54.840 -0.006 0.000 0.872 464 L CB -0.681 41.374 42.059 -0.007 0.000 1.088 464 L HN 0.958 nan 8.230 nan 0.000 0.479 465 T N -5.386 109.164 114.554 -0.008 0.000 2.864 465 T HA 0.474 4.823 4.350 -0.002 0.000 0.299 465 T C 1.273 175.969 174.700 -0.006 0.000 1.166 465 T CA -0.593 61.501 62.100 -0.010 0.000 1.007 465 T CB 1.634 70.493 68.868 -0.015 0.000 1.219 465 T HN -0.102 nan 8.240 nan 0.000 0.506 466 I N 0.768 121.335 120.570 -0.004 0.000 2.179 466 I HA -0.026 4.143 4.170 -0.002 0.000 0.242 466 I C -0.831 175.287 176.117 0.003 0.000 1.088 466 I CA 0.942 62.244 61.300 0.002 0.000 1.357 466 I CB -1.158 36.850 38.000 0.013 0.000 1.051 466 I HN 0.510 nan 8.210 nan 0.000 0.409 467 P HA -0.172 nan 4.420 nan 0.000 0.217 467 P C 1.576 178.875 177.300 -0.001 0.000 1.150 467 P CA 1.372 64.467 63.100 -0.008 0.000 0.832 467 P CB -0.013 31.668 31.700 -0.032 0.000 0.787 468 Q N -1.078 118.720 119.800 -0.003 0.000 2.084 468 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 468 Q C 2.074 178.076 176.000 0.003 0.000 0.978 468 Q CA 1.110 56.913 55.803 0.000 0.000 0.844 468 Q CB -0.790 27.947 28.738 -0.002 0.000 0.898 468 Q HN 0.157 nan 8.270 nan 0.000 0.426 469 L N 0.948 122.172 121.223 0.002 0.000 2.017 469 L HA -0.245 4.094 4.340 -0.002 0.000 0.208 469 L C 2.030 178.903 176.870 0.004 0.000 1.073 469 L CA 1.857 56.698 54.840 0.002 0.000 0.745 469 L CB -0.360 41.698 42.059 -0.001 0.000 0.894 469 L HN 0.180 nan 8.230 nan 0.000 0.432 470 Q N -1.381 118.422 119.800 0.006 0.000 2.234 470 Q HA -0.192 4.147 4.340 -0.002 0.000 0.206 470 Q C 2.350 178.357 176.000 0.012 0.000 0.980 470 Q CA 1.581 57.389 55.803 0.008 0.000 0.869 470 Q CB -0.215 28.534 28.738 0.018 0.000 0.912 470 Q HN 0.627 nan 8.270 nan 0.000 0.436 471 S N 0.320 116.029 115.700 0.014 0.000 2.387 471 S HA -0.019 4.450 4.470 -0.002 0.000 0.221 471 S C 1.570 176.179 174.600 0.015 0.000 1.041 471 S CA 0.618 58.828 58.200 0.017 0.000 0.959 471 S CB 0.214 63.426 63.200 0.019 0.000 0.843 471 S HN 0.207 nan 8.310 nan 0.000 0.488 472 K N 1.161 121.567 120.400 0.011 0.000 2.356 472 K HA 0.356 4.675 4.320 -0.002 0.000 0.195 472 K C 0.677 177.284 176.600 0.011 0.000 1.037 472 K CA 0.288 56.581 56.287 0.011 0.000 1.014 472 K CB 0.007 32.512 32.500 0.008 0.000 0.815 472 K HN 0.376 nan 8.250 nan 0.000 0.507 473 A N 2.571 125.397 122.820 0.010 0.000 2.567 473 A HA -0.036 4.283 4.320 -0.002 0.000 0.240 473 A C -0.369 177.225 177.584 0.016 0.000 1.053 473 A CA 0.512 52.555 52.037 0.011 0.000 0.755 473 A CB 0.019 19.023 19.000 0.006 0.000 0.978 473 A HN 0.152 nan 8.150 nan 0.000 0.507 474 K N 2.635 123.048 120.400 0.021 0.000 2.367 474 K HA 0.516 4.835 4.320 -0.002 0.000 0.263 474 K C -1.219 175.406 176.600 0.042 0.000 1.000 474 K CA 0.065 56.368 56.287 0.028 0.000 0.891 474 K CB 1.330 33.843 32.500 0.022 0.000 1.117 474 K HN 0.642 nan 8.250 nan 0.000 0.443 475 I N 1.770 122.374 120.570 0.057 0.000 2.378 475 I HA 0.208 4.377 4.170 -0.002 0.000 0.291 475 I C 0.157 176.362 176.117 0.147 0.000 0.992 475 I CA -0.658 60.703 61.300 0.101 0.000 1.154 475 I CB 2.033 40.077 38.000 0.073 0.000 1.315 475 I HN 0.433 nan 8.210 nan 0.000 0.448 476 T N 6.564 121.216 114.554 0.163 0.000 2.885 476 T HA 0.533 4.882 4.350 -0.002 0.000 0.285 476 T C -0.481 174.264 174.700 0.075 0.000 1.019 476 T CA -0.499 61.667 62.100 0.109 0.000 1.010 476 T CB 1.228 70.120 68.868 0.040 0.000 1.022 476 T HN 0.364 nan 8.240 nan 0.000 0.466 477 L N 3.934 125.094 121.223 -0.105 0.000 2.439 477 L HA 0.634 4.973 4.340 -0.002 0.000 0.261 477 L C -0.594 176.131 176.870 -0.242 0.000 1.153 477 L CA -0.612 53.964 54.840 -0.441 0.000 0.808 477 L CB 1.465 43.238 42.059 -0.478 0.000 1.126 477 L HN 0.430 nan 8.230 nan 0.000 0.460 478 V N 1.473 121.233 119.914 -0.257 0.000 2.680 478 V HA 0.268 4.387 4.120 -0.002 0.000 0.309 478 V C 0.101 176.133 176.094 -0.104 0.000 1.052 478 V CA -0.743 61.484 62.300 -0.122 0.000 0.908 478 V CB 2.102 33.886 31.823 -0.065 0.000 1.001 478 V HN 0.931 nan 8.190 nan 0.000 0.431 479 S N 2.406 118.070 115.700 -0.059 0.000 2.573 479 S HA 0.051 4.520 4.470 -0.002 0.000 0.277 479 S C 1.525 176.116 174.600 -0.016 0.000 1.346 479 S CA 0.219 58.398 58.200 -0.035 0.000 1.034 479 S CB 1.078 64.266 63.200 -0.021 0.000 0.879 479 S HN 1.207 nan 8.310 nan 0.000 0.528 480 S N 2.154 117.854 115.700 -0.001 0.000 2.383 480 S HA -0.134 4.335 4.470 -0.002 0.000 0.229 480 S C 1.663 176.272 174.600 0.015 0.000 1.030 480 S CA 1.197 59.406 58.200 0.015 0.000 1.002 480 S CB -1.097 62.115 63.200 0.021 0.000 0.829 480 S HN 0.640 nan 8.310 nan 0.000 0.467 481 V N 1.979 121.898 119.914 0.008 0.000 2.407 481 V HA -0.134 3.985 4.120 -0.002 0.000 0.248 481 V C 2.875 178.973 176.094 0.007 0.000 1.055 481 V CA 2.019 64.324 62.300 0.008 0.000 1.049 481 V CB -1.119 30.707 31.823 0.004 0.000 0.662 481 V HN 0.568 nan 8.190 nan 0.000 0.455 482 S N -0.099 115.602 115.700 0.002 0.000 2.368 482 S HA -0.106 4.363 4.470 -0.002 0.000 0.225 482 S C 1.846 176.452 174.600 0.010 0.000 1.030 482 S CA 1.621 59.821 58.200 -0.000 0.000 0.999 482 S CB -0.277 62.917 63.200 -0.010 0.000 0.844 482 S HN 0.525 nan 8.310 nan 0.000 0.459 483 I N 1.004 121.587 120.570 0.022 0.000 2.233 483 I HA -0.078 4.091 4.170 -0.002 0.000 0.243 483 I C 1.759 177.902 176.117 0.044 0.000 1.093 483 I CA 0.820 62.147 61.300 0.045 0.000 1.380 483 I CB -0.358 37.680 38.000 0.063 0.000 1.067 483 I HN 0.096 nan 8.210 nan 0.000 0.413 484 V N 2.017 121.952 119.914 0.035 0.000 3.330 484 V HA -0.171 3.948 4.120 -0.002 0.000 0.273 484 V C 0.887 176.996 176.094 0.025 0.000 1.179 484 V CA 0.638 62.958 62.300 0.033 0.000 1.174 484 V CB -2.377 29.462 31.823 0.026 0.000 0.794 484 V HN 0.711 nan 8.190 nan 0.000 0.527 485 E N 0.000 120.212 120.200 0.021 0.000 2.725 485 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 485 E CA 0.000 56.407 56.400 0.012 0.000 0.976 485 E CB 0.000 29.707 29.700 0.012 0.000 0.812 485 E HN 0.000 nan 8.360 nan 0.000 0.440