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 2akm_1_B DATA FIRST_RESID 1 DATA SEQUENCE SIEKIWAREI LDSRGNPTVE VDLYTAKGLF RAAVPSGAST GIYEALELRD DATA SEQUENCE GDKQRYLGKG VLKAVDHINS TIAPALISSG LSVVEQEKLD NLMLELDGTE DATA SEQUENCE NKSKFGANAI LGVSLAVCKA GAAERELPLY RHIAQLAGNS DLILPVPAFN DATA SEQUENCE VINGGSHAGN KLAMQEFMIL PVGAESFRDA MRLGAEVYHT LKGVIKDKYG DATA SEQUENCE KDATNVGDEG GFAPNILENS EALELVKEAI DKAGYTEKIV IGMDVAASEF DATA SEQUENCE YRDGKYDLDF KSPTDPSRYI TGDQLGALYQ DFVRDYPVVS IEDPFDQDDW DATA SEQUENCE AAWSKFTANV GIQIVGDDLT VTNPKRIERA VEEKACNCLL LKVNQIGSVT DATA SEQUENCE EAIQACKLAQ ENGWGVMVSH RSGETEDTFI ADLVVGLCTG QIKTGAPCRS DATA SEQUENCE ERLAKYNQLM RIEEELGDEA RFAGHNFRNP SV 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.621 174.600 0.034 0.000 1.055 1 S CA 0.000 58.212 58.200 0.020 0.000 1.107 1 S CB 0.000 63.214 63.200 0.023 0.000 0.593 2 I N 3.209 123.803 120.570 0.040 0.000 2.474 2 I HA 0.330 4.500 4.170 0.000 0.000 0.287 2 I C 1.266 177.431 176.117 0.080 0.000 1.048 2 I CA -0.085 61.254 61.300 0.064 0.000 1.383 2 I CB 1.006 39.041 38.000 0.060 0.000 1.412 2 I HN 0.779 nan 8.210 nan 0.000 0.531 3 E N 4.054 124.324 120.200 0.117 0.000 2.244 3 E HA 0.117 4.468 4.350 0.000 0.000 0.196 3 E C 0.252 176.924 176.600 0.121 0.000 0.939 3 E CA 0.371 56.834 56.400 0.104 0.000 0.884 3 E CB 0.734 30.497 29.700 0.106 0.000 0.850 3 E HN 0.454 nan 8.360 nan 0.000 0.481 4 K N 0.557 121.085 120.400 0.213 0.000 2.562 4 K HA 0.432 4.752 4.320 0.000 0.000 0.267 4 K C -1.989 174.809 176.600 0.330 0.000 0.938 4 K CA -0.402 56.040 56.287 0.259 0.000 0.840 4 K CB 1.656 34.300 32.500 0.240 0.000 1.390 4 K HN -0.109 nan 8.250 nan 0.000 0.428 5 I N 2.934 123.677 120.570 0.288 0.000 2.500 5 I HA 0.357 4.527 4.170 0.000 0.000 0.286 5 I C -1.381 174.942 176.117 0.344 0.000 1.063 5 I CA -0.561 60.883 61.300 0.240 0.000 1.062 5 I CB 1.598 39.675 38.000 0.128 0.000 1.223 5 I HN 0.557 nan 8.210 nan 0.000 0.435 6 W N 7.159 128.509 121.300 0.083 0.000 2.554 6 W HA 0.764 5.424 4.660 0.000 0.000 0.324 6 W C -1.144 175.390 176.519 0.025 0.000 1.018 6 W CA -0.640 56.745 57.345 0.067 0.000 1.243 6 W CB 1.995 31.530 29.460 0.124 0.000 1.345 6 W HN 0.535 nan 8.180 nan 0.000 0.441 7 A N 6.037 128.518 122.820 -0.564 0.000 2.295 7 A HA 0.836 5.156 4.320 0.000 0.000 0.318 7 A C -0.633 176.589 177.584 -0.604 0.000 1.134 7 A CA -0.640 51.128 52.037 -0.448 0.000 0.827 7 A CB 1.415 20.216 19.000 -0.333 0.000 1.136 7 A HN 0.787 nan 8.150 nan 0.000 0.493 8 R N 0.765 121.080 120.500 -0.308 0.000 2.817 8 R HA 0.565 4.906 4.340 0.000 0.000 0.268 8 R C -1.294 174.925 176.300 -0.135 0.000 1.027 8 R CA -0.623 55.348 56.100 -0.214 0.000 0.928 8 R CB 1.227 31.479 30.300 -0.080 0.000 1.228 8 R HN 0.651 nan 8.270 nan 0.000 0.469 9 E N 3.051 123.195 120.200 -0.093 0.000 2.063 9 E HA 0.267 4.617 4.350 0.000 0.000 0.265 9 E C -0.249 176.311 176.600 -0.066 0.000 0.919 9 E CA -0.673 55.674 56.400 -0.088 0.000 0.756 9 E CB 0.639 30.292 29.700 -0.079 0.000 1.120 9 E HN 0.486 nan 8.360 nan 0.000 0.414 10 I N 0.662 121.189 120.570 -0.072 0.000 3.501 10 I HA 0.504 4.674 4.170 0.000 0.000 0.297 10 I C -0.623 175.441 176.117 -0.087 0.000 1.199 10 I CA -1.225 60.045 61.300 -0.051 0.000 0.987 10 I CB 1.003 38.984 38.000 -0.031 0.000 1.365 10 I HN 0.285 nan 8.210 nan 0.000 0.574 11 L N 1.623 122.811 121.223 -0.059 0.000 2.325 11 L HA 0.418 4.758 4.340 0.000 0.000 0.278 11 L C -0.573 176.266 176.870 -0.052 0.000 1.023 11 L CA -0.880 53.915 54.840 -0.075 0.000 0.811 11 L CB 1.527 43.570 42.059 -0.027 0.000 1.249 11 L HN 0.732 nan 8.230 nan 0.000 0.431 12 D N 0.076 120.439 120.400 -0.061 0.000 2.478 12 D HA 0.039 4.679 4.640 0.000 0.000 0.269 12 D C 1.028 177.311 176.300 -0.028 0.000 1.232 12 D CA -0.332 53.642 54.000 -0.044 0.000 1.059 12 D CB 0.699 41.467 40.800 -0.053 0.000 1.104 12 D HN 0.485 nan 8.370 nan 0.000 0.566 13 S N -1.265 114.419 115.700 -0.026 0.000 2.547 13 S HA -0.107 4.364 4.470 0.000 0.000 0.235 13 S C 1.451 176.041 174.600 -0.017 0.000 0.980 13 S CA 0.411 58.601 58.200 -0.017 0.000 0.941 13 S CB -0.350 62.838 63.200 -0.021 0.000 0.763 13 S HN 0.507 nan 8.310 nan 0.000 0.532 14 R N 0.043 120.529 120.500 -0.023 0.000 2.397 14 R HA 0.283 4.623 4.340 0.000 0.000 0.241 14 R C 1.258 177.560 176.300 0.003 0.000 0.914 14 R CA 0.465 56.556 56.100 -0.015 0.000 1.071 14 R CB 0.366 30.650 30.300 -0.026 0.000 1.116 14 R HN 0.568 nan 8.270 nan 0.000 0.524 15 G N 1.038 109.839 108.800 0.003 0.000 2.159 15 G HA2 -0.203 3.757 3.960 0.000 0.000 0.227 15 G HA3 -0.203 3.757 3.960 0.000 0.000 0.227 15 G C -0.423 174.484 174.900 0.013 0.000 0.986 15 G CA -0.444 44.674 45.100 0.030 0.000 0.651 15 G HN 0.223 nan 8.290 nan 0.000 0.523 16 N N 1.270 119.941 118.700 -0.047 0.000 2.405 16 N HA 0.516 5.256 4.740 0.000 0.000 0.299 16 N C -2.770 172.610 175.510 -0.217 0.000 1.075 16 N CA -1.418 51.558 53.050 -0.123 0.000 0.884 16 N CB 1.760 40.205 38.487 -0.071 0.000 1.194 16 N HN -0.002 nan 8.380 nan 0.000 0.491 17 P HA 0.042 nan 4.420 nan 0.000 0.267 17 P C -0.083 177.099 177.300 -0.197 0.000 1.201 17 P CA 0.429 63.306 63.100 -0.372 0.000 0.775 17 P CB 0.650 32.044 31.700 -0.510 0.000 0.854 18 T N 0.511 114.973 114.554 -0.152 0.000 2.739 18 T HA 0.366 4.716 4.350 0.000 0.000 0.303 18 T C -1.376 173.267 174.700 -0.094 0.000 1.389 18 T CA -0.552 61.486 62.100 -0.104 0.000 1.001 18 T CB 0.617 69.436 68.868 -0.081 0.000 1.436 18 T HN -0.044 nan 8.240 nan 0.000 0.500 19 V N 2.459 122.326 119.914 -0.078 0.000 2.509 19 V HA 0.625 4.745 4.120 0.000 0.000 0.284 19 V C 0.099 176.149 176.094 -0.073 0.000 1.047 19 V CA -0.262 61.990 62.300 -0.081 0.000 0.952 19 V CB 1.253 33.032 31.823 -0.074 0.000 0.988 19 V HN 0.840 nan 8.190 nan 0.000 0.469 20 E N 3.558 123.710 120.200 -0.079 0.000 2.275 20 E HA 0.682 5.032 4.350 0.000 0.000 0.270 20 E C -1.952 174.606 176.600 -0.070 0.000 0.882 20 E CA -0.515 55.849 56.400 -0.060 0.000 0.758 20 E CB 2.313 31.988 29.700 -0.041 0.000 1.195 20 E HN 0.436 nan 8.360 nan 0.000 0.419 21 V N 3.023 122.907 119.914 -0.050 0.000 2.680 21 V HA 0.420 4.540 4.120 0.000 0.000 0.309 21 V C -0.918 175.164 176.094 -0.020 0.000 1.052 21 V CA -0.948 61.327 62.300 -0.042 0.000 0.908 21 V CB 2.056 33.854 31.823 -0.041 0.000 1.001 21 V HN 0.715 nan 8.190 nan 0.000 0.431 22 D N 3.189 123.585 120.400 -0.007 0.000 2.308 22 D HA 0.574 5.215 4.640 0.000 0.000 0.242 22 D C -0.824 175.403 176.300 -0.121 0.000 1.059 22 D CA -0.046 53.890 54.000 -0.108 0.000 0.830 22 D CB 2.309 43.042 40.800 -0.110 0.000 1.161 22 D HN 0.425 nan 8.370 nan 0.000 0.494 23 L N 3.457 124.598 121.223 -0.136 0.000 2.343 23 L HA 0.402 4.742 4.340 0.000 0.000 0.278 23 L C -1.364 175.521 176.870 0.025 0.000 0.996 23 L CA -0.748 54.095 54.840 0.005 0.000 0.831 23 L CB 0.677 42.782 42.059 0.076 0.000 1.232 23 L HN 0.305 nan 8.230 nan 0.000 0.413 24 Y N 2.823 123.229 120.300 0.176 0.000 2.334 24 Y HA 0.638 5.188 4.550 0.000 0.000 0.328 24 Y C 0.818 176.814 175.900 0.159 0.000 1.130 24 Y CA -0.288 57.910 58.100 0.162 0.000 1.163 24 Y CB 2.000 40.512 38.460 0.086 0.000 1.207 24 Y HN 0.606 nan 8.280 nan 0.000 0.471 25 T N -2.187 112.579 114.554 0.352 0.000 2.696 25 T HA 0.603 4.953 4.350 0.000 0.000 0.291 25 T C 0.821 175.637 174.700 0.194 0.000 1.095 25 T CA -0.417 61.821 62.100 0.230 0.000 1.026 25 T CB 1.024 70.004 68.868 0.187 0.000 1.390 25 T HN 0.547 nan 8.240 nan 0.000 0.513 26 A N 0.077 122.975 122.820 0.130 0.000 2.070 26 A HA 0.046 4.366 4.320 0.000 0.000 0.220 26 A C 1.856 179.508 177.584 0.113 0.000 1.159 26 A CA 1.165 53.260 52.037 0.096 0.000 0.656 26 A CB -0.799 18.239 19.000 0.063 0.000 0.800 26 A HN 0.734 nan 8.150 nan 0.000 0.453 27 K N -0.886 119.619 120.400 0.175 0.000 2.410 27 K HA 0.353 4.673 4.320 0.000 0.000 0.200 27 K C 0.728 177.422 176.600 0.158 0.000 1.023 27 K CA 0.389 56.790 56.287 0.191 0.000 1.149 27 K CB 0.031 32.684 32.500 0.255 0.000 0.859 27 K HN 0.602 nan 8.250 nan 0.000 0.514 28 G N 1.210 110.091 108.800 0.135 0.000 2.384 28 G HA2 -0.169 3.791 3.960 0.000 0.000 0.204 28 G HA3 -0.169 3.791 3.960 0.000 0.000 0.204 28 G C -1.796 173.045 174.900 -0.099 0.000 1.237 28 G CA -0.817 44.269 45.100 -0.023 0.000 1.060 28 G HN 0.090 nan 8.290 nan 0.000 0.514 29 L N -0.289 120.716 121.223 -0.364 0.000 2.322 29 L HA 0.930 5.270 4.340 0.000 0.000 0.279 29 L C -1.052 175.306 176.870 -0.852 0.000 1.036 29 L CA -1.009 53.538 54.840 -0.488 0.000 0.807 29 L CB 1.099 42.950 42.059 -0.347 0.000 1.226 29 L HN 0.554 nan 8.230 nan 0.000 0.433 30 F N 4.233 124.068 119.950 -0.191 0.000 2.579 30 F HA 0.571 5.098 4.527 0.000 0.000 0.325 30 F C -0.072 175.663 175.800 -0.108 0.000 1.162 30 F CA -0.548 57.391 58.000 -0.101 0.000 0.946 30 F CB 1.486 40.449 39.000 -0.061 0.000 1.211 30 F HN 0.489 nan 8.300 nan 0.000 0.447 31 R N 2.367 122.899 120.500 0.052 0.000 2.732 31 R HA 0.968 5.308 4.340 0.000 0.000 0.278 31 R C -1.524 174.810 176.300 0.057 0.000 0.976 31 R CA -0.671 55.442 56.100 0.023 0.000 0.963 31 R CB 1.900 32.191 30.300 -0.014 0.000 1.150 31 R HN 0.811 nan 8.270 nan 0.000 0.478 32 A N 1.645 124.481 122.820 0.027 0.000 2.604 32 A HA 0.757 5.078 4.320 0.000 0.000 0.295 32 A C -1.823 175.753 177.584 -0.014 0.000 1.067 32 A CA -0.443 51.606 52.037 0.020 0.000 0.683 32 A CB 1.813 20.811 19.000 -0.005 0.000 1.281 32 A HN 0.860 nan 8.150 nan 0.000 0.407 33 A N 0.426 123.236 122.820 -0.016 0.000 2.454 33 A HA 0.777 5.097 4.320 0.000 0.000 0.302 33 A C -0.994 176.564 177.584 -0.042 0.000 1.079 33 A CA -0.531 51.488 52.037 -0.030 0.000 0.731 33 A CB 1.462 20.452 19.000 -0.017 0.000 1.299 33 A HN 1.474 nan 8.150 nan 0.000 0.413 34 V N 3.594 123.477 119.914 -0.051 0.000 2.427 34 V HA 0.480 4.600 4.120 0.000 0.000 0.286 34 V C -1.832 174.237 176.094 -0.041 0.000 1.034 34 V CA -1.241 61.027 62.300 -0.053 0.000 0.893 34 V CB 1.426 33.214 31.823 -0.059 0.000 0.982 34 V HN 0.900 nan 8.190 nan 0.000 0.452 35 P HA 0.288 nan 4.420 nan 0.000 0.293 35 P C -0.747 176.533 177.300 -0.033 0.000 1.304 35 P CA -0.495 62.587 63.100 -0.029 0.000 0.767 35 P CB 1.231 32.922 31.700 -0.015 0.000 1.247 36 S N -1.229 114.449 115.700 -0.037 0.000 2.736 36 S HA 0.582 5.052 4.470 0.000 0.000 0.285 36 S C -0.277 174.305 174.600 -0.031 0.000 1.163 36 S CA -0.653 57.528 58.200 -0.032 0.000 1.025 36 S CB -0.047 63.131 63.200 -0.038 0.000 1.030 36 S HN 0.638 nan 8.310 nan 0.000 0.486 37 G N 2.526 111.319 108.800 -0.012 0.000 2.420 37 G HA2 0.601 4.561 3.960 0.000 0.000 0.284 37 G HA3 0.601 4.561 3.960 0.000 0.000 0.284 37 G C 0.782 175.695 174.900 0.022 0.000 1.177 37 G CA -0.101 45.001 45.100 0.002 0.000 0.841 37 G HN 0.957 nan 8.290 nan 0.000 0.527 38 A N 1.258 124.110 122.820 0.053 0.000 1.974 38 A HA 0.289 4.609 4.320 0.000 0.000 0.219 38 A C 1.963 179.603 177.584 0.094 0.000 1.479 38 A CA 1.124 53.212 52.037 0.085 0.000 0.615 38 A CB -0.852 18.233 19.000 0.143 0.000 1.130 38 A HN 1.382 nan 8.150 nan 0.000 0.497 39 S N 1.850 117.629 115.700 0.131 0.000 3.829 39 S HA 0.328 4.798 4.470 0.000 0.000 0.250 39 S C 0.246 174.879 174.600 0.055 0.000 1.263 39 S CA 0.133 58.377 58.200 0.075 0.000 0.955 39 S CB -1.421 61.798 63.200 0.032 0.000 1.611 39 S HN 0.699 nan 8.310 nan 0.000 0.483 40 T N 0.387 114.969 114.554 0.046 0.000 2.909 40 T HA 0.663 5.013 4.350 0.000 0.000 0.286 40 T C 0.734 175.454 174.700 0.034 0.000 1.002 40 T CA -0.505 61.618 62.100 0.039 0.000 1.074 40 T CB 1.171 70.057 68.868 0.030 0.000 0.984 40 T HN 0.580 nan 8.240 nan 0.000 0.495 41 G N 0.550 109.378 108.800 0.046 0.000 2.569 41 G HA2 0.429 4.389 3.960 0.000 0.000 0.249 41 G HA3 0.429 4.389 3.960 0.000 0.000 0.249 41 G C 0.941 175.870 174.900 0.048 0.000 1.216 41 G CA -0.863 44.277 45.100 0.068 0.000 0.845 41 G HN 1.034 nan 8.290 nan 0.000 0.568 42 I N -1.848 118.733 120.570 0.019 0.000 3.564 42 I HA 0.181 4.351 4.170 0.000 0.000 0.294 42 I C 0.944 176.918 176.117 -0.238 0.000 1.289 42 I CA 0.312 61.530 61.300 -0.136 0.000 1.325 42 I CB -0.097 37.752 38.000 -0.252 0.000 1.039 42 I HN 0.434 nan 8.210 nan 0.000 0.474 43 Y N 2.223 122.517 120.300 -0.010 0.000 2.507 43 Y HA 0.206 4.756 4.550 0.000 0.000 0.263 43 Y C 1.452 177.347 175.900 -0.008 0.000 1.093 43 Y CA -0.716 57.380 58.100 -0.006 0.000 1.285 43 Y CB -0.082 38.378 38.460 -0.000 0.000 1.115 43 Y HN 0.291 nan 8.280 nan 0.000 0.533 44 E N 1.550 121.832 120.200 0.138 0.000 2.455 44 E HA 0.261 4.611 4.350 0.000 0.000 0.259 44 E C 0.303 176.927 176.600 0.040 0.000 1.245 44 E CA -0.104 56.342 56.400 0.076 0.000 1.013 44 E CB 0.593 30.327 29.700 0.056 0.000 0.978 44 E HN 0.134 nan 8.360 nan 0.000 0.479 45 A N 0.813 123.647 122.820 0.024 0.000 2.448 45 A HA 0.200 4.520 4.320 0.000 0.000 0.239 45 A C -0.243 177.341 177.584 -0.000 0.000 1.080 45 A CA -0.442 51.599 52.037 0.005 0.000 0.779 45 A CB 0.138 19.137 19.000 -0.001 0.000 1.026 45 A HN 0.501 nan 8.150 nan 0.000 0.499 46 L N 0.661 121.878 121.223 -0.011 0.000 2.292 46 L HA 0.409 4.749 4.340 0.000 0.000 0.284 46 L C 0.382 177.248 176.870 -0.008 0.000 1.065 46 L CA -0.091 54.742 54.840 -0.012 0.000 0.806 46 L CB 1.159 43.206 42.059 -0.019 0.000 1.175 46 L HN 0.781 nan 8.230 nan 0.000 0.431 47 E N 4.654 124.851 120.200 -0.004 0.000 2.130 47 E HA 0.254 4.604 4.350 0.000 0.000 0.284 47 E C -1.186 175.416 176.600 0.004 0.000 1.018 47 E CA -0.822 55.577 56.400 -0.002 0.000 0.817 47 E CB 1.097 30.794 29.700 -0.005 0.000 1.078 47 E HN 0.656 nan 8.360 nan 0.000 0.396 48 L N 5.298 126.529 121.223 0.013 0.000 2.331 48 L HA 0.323 4.663 4.340 0.000 0.000 0.278 48 L C -0.669 176.215 176.870 0.024 0.000 1.106 48 L CA 0.147 55.005 54.840 0.030 0.000 0.824 48 L CB 0.552 42.649 42.059 0.064 0.000 1.142 48 L HN 0.546 nan 8.230 nan 0.000 0.443 49 R N 2.990 123.505 120.500 0.025 0.000 2.807 49 R HA 0.286 4.626 4.340 0.000 0.000 0.276 49 R C 0.103 176.419 176.300 0.027 0.000 0.979 49 R CA -0.750 55.361 56.100 0.017 0.000 0.928 49 R CB 1.490 31.798 30.300 0.013 0.000 1.191 49 R HN 0.615 nan 8.270 nan 0.000 0.471 50 D N 0.574 120.989 120.400 0.024 0.000 2.117 50 D HA -0.032 4.608 4.640 0.000 0.000 0.197 50 D C 1.208 177.527 176.300 0.031 0.000 0.987 50 D CA 1.926 55.943 54.000 0.028 0.000 0.829 50 D CB 0.143 40.960 40.800 0.029 0.000 0.961 50 D HN 0.912 nan 8.370 nan 0.000 0.460 51 G N 0.602 109.422 108.800 0.033 0.000 2.176 51 G HA2 -0.258 3.702 3.960 0.000 0.000 0.253 51 G HA3 -0.258 3.702 3.960 0.000 0.000 0.253 51 G C 0.063 174.982 174.900 0.033 0.000 0.979 51 G CA 0.215 45.333 45.100 0.031 0.000 0.641 51 G HN 0.361 nan 8.290 nan 0.000 0.530 52 D N 1.087 121.510 120.400 0.038 0.000 2.398 52 D HA 0.234 4.874 4.640 0.000 0.000 0.250 52 D C 1.615 177.939 176.300 0.040 0.000 1.287 52 D CA -0.056 53.966 54.000 0.036 0.000 0.992 52 D CB 0.095 40.919 40.800 0.040 0.000 1.071 52 D HN 0.438 nan 8.370 nan 0.000 0.514 53 K N 1.541 121.960 120.400 0.031 0.000 2.520 53 K HA -0.136 4.184 4.320 0.000 0.000 0.197 53 K C 1.488 178.103 176.600 0.024 0.000 1.043 53 K CA 0.769 57.074 56.287 0.030 0.000 0.944 53 K CB 0.366 32.880 32.500 0.024 0.000 0.770 53 K HN 0.404 nan 8.250 nan 0.000 0.480 54 Q N -0.168 119.643 119.800 0.018 0.000 2.391 54 Q HA 0.041 4.381 4.340 0.000 0.000 0.211 54 Q C 0.302 176.297 176.000 -0.008 0.000 0.908 54 Q CA 0.363 56.168 55.803 0.004 0.000 0.920 54 Q CB 0.654 29.392 28.738 0.001 0.000 1.056 54 Q HN 0.152 nan 8.270 nan 0.000 0.523 55 R N -0.472 120.037 120.500 0.016 0.000 2.288 55 R HA 0.146 4.487 4.340 0.000 0.000 0.326 55 R C -0.970 175.400 176.300 0.116 0.000 0.959 55 R CA -0.278 55.830 56.100 0.012 0.000 0.834 55 R CB 0.206 30.534 30.300 0.048 0.000 1.157 55 R HN 0.056 nan 8.270 nan 0.000 0.470 56 Y N 4.482 124.785 120.300 0.004 0.000 3.589 56 Y HA -0.291 4.259 4.550 0.000 0.000 0.218 56 Y C 0.037 175.940 175.900 0.005 0.000 1.234 56 Y CA 0.521 58.623 58.100 0.004 0.000 1.576 56 Y CB -0.931 37.531 38.460 0.002 0.000 1.487 56 Y HN 0.754 nan 8.280 nan 0.000 0.616 57 L N -0.743 120.547 121.223 0.112 0.000 3.678 57 L HA -0.278 4.062 4.340 0.000 0.000 0.425 57 L C 1.344 178.261 176.870 0.078 0.000 1.240 57 L CA 1.774 56.660 54.840 0.078 0.000 0.876 57 L CB -1.600 40.503 42.059 0.073 0.000 1.766 57 L HN 0.852 nan 8.230 nan 0.000 0.917 58 G N -1.328 107.522 108.800 0.084 0.000 2.168 58 G HA2 -0.380 3.580 3.960 0.000 0.000 0.257 58 G HA3 -0.380 3.580 3.960 0.000 0.000 0.257 58 G C 0.979 175.916 174.900 0.063 0.000 0.997 58 G CA 0.686 45.826 45.100 0.066 0.000 0.708 58 G HN 0.520 nan 8.290 nan 0.000 0.520 59 K N 0.427 120.877 120.400 0.084 0.000 2.397 59 K HA 0.292 4.612 4.320 0.000 0.000 0.202 59 K C 1.583 178.177 176.600 -0.010 0.000 1.022 59 K CA 0.150 56.457 56.287 0.034 0.000 1.141 59 K CB 0.744 33.259 32.500 0.025 0.000 0.857 59 K HN 0.387 nan 8.250 nan 0.000 0.514 60 G N 1.135 109.962 108.800 0.046 0.000 2.554 60 G HA2 0.159 4.119 3.960 0.000 0.000 0.238 60 G HA3 0.159 4.119 3.960 0.000 0.000 0.238 60 G C 0.536 175.420 174.900 -0.027 0.000 1.259 60 G CA -0.323 44.782 45.100 0.008 0.000 0.843 60 G HN 0.105 nan 8.290 nan 0.000 0.582 61 V N 0.493 120.371 119.914 -0.060 0.000 2.838 61 V HA 0.308 4.428 4.120 0.000 0.000 0.363 61 V C 1.481 177.545 176.094 -0.049 0.000 1.324 61 V CA -0.246 62.025 62.300 -0.048 0.000 1.220 61 V CB -0.435 31.347 31.823 -0.068 0.000 1.328 61 V HN 0.599 nan 8.190 nan 0.000 0.595 62 L N -0.362 120.839 121.223 -0.037 0.000 2.083 62 L HA -0.078 4.262 4.340 0.000 0.000 0.209 62 L C 2.649 179.475 176.870 -0.074 0.000 1.083 62 L CA 1.944 56.752 54.840 -0.053 0.000 0.752 62 L CB -0.510 41.533 42.059 -0.026 0.000 0.899 62 L HN 0.335 nan 8.230 nan 0.000 0.433 63 K N 0.213 120.584 120.400 -0.049 0.000 1.991 63 K HA -0.188 4.132 4.320 0.000 0.000 0.212 63 K C 2.290 178.865 176.600 -0.041 0.000 1.049 63 K CA 1.570 57.814 56.287 -0.072 0.000 0.932 63 K CB -0.422 32.082 32.500 0.006 0.000 0.717 63 K HN 0.284 nan 8.250 nan 0.000 0.441 64 A N 0.993 123.849 122.820 0.060 0.000 1.948 64 A HA -0.165 4.155 4.320 0.000 0.000 0.220 64 A C 2.371 179.948 177.584 -0.012 0.000 1.177 64 A CA 1.722 53.819 52.037 0.101 0.000 0.636 64 A CB -0.794 18.233 19.000 0.045 0.000 0.815 64 A HN 0.114 nan 8.150 nan 0.000 0.449 65 V N 0.172 120.034 119.914 -0.088 0.000 2.407 65 V HA -0.262 3.858 4.120 0.000 0.000 0.248 65 V C 2.252 178.218 176.094 -0.214 0.000 1.055 65 V CA 2.507 64.705 62.300 -0.169 0.000 1.049 65 V CB -0.749 30.955 31.823 -0.198 0.000 0.662 65 V HN 0.783 nan 8.190 nan 0.000 0.455 66 D N -1.246 119.031 120.400 -0.204 0.000 2.123 66 D HA -0.194 4.446 4.640 0.000 0.000 0.200 66 D C 2.130 178.283 176.300 -0.244 0.000 0.976 66 D CA 0.869 54.729 54.000 -0.233 0.000 0.831 66 D CB -0.081 40.574 40.800 -0.241 0.000 0.974 66 D HN 0.479 nan 8.370 nan 0.000 0.469 67 H N -0.100 118.849 119.070 -0.201 0.000 2.460 67 H HA -0.099 4.457 4.556 0.000 0.000 0.297 67 H C 2.074 177.142 175.328 -0.434 0.000 1.103 67 H CA 1.013 56.845 56.048 -0.361 0.000 1.292 67 H CB -0.011 29.542 29.762 -0.349 0.000 1.376 67 H HN 0.375 nan 8.280 nan 0.000 0.531 68 I N 0.319 120.782 120.570 -0.178 0.000 2.270 68 I HA -0.195 3.976 4.170 0.000 0.000 0.239 68 I C 2.120 178.150 176.117 -0.145 0.000 1.080 68 I CA 0.579 61.775 61.300 -0.174 0.000 1.383 68 I CB -0.160 37.750 38.000 -0.149 0.000 1.097 68 I HN 0.095 nan 8.210 nan 0.000 0.420 69 N N 0.794 119.392 118.700 -0.169 0.000 2.120 69 N HA -0.121 4.619 4.740 0.000 0.000 0.188 69 N C 1.957 177.453 175.510 -0.023 0.000 1.024 69 N CA 1.523 54.517 53.050 -0.094 0.000 0.852 69 N CB -0.291 38.055 38.487 -0.235 0.000 1.003 69 N HN 0.204 nan 8.380 nan 0.000 0.424 70 S N -0.562 115.094 115.700 -0.073 0.000 2.425 70 S HA 0.053 4.523 4.470 0.000 0.000 0.225 70 S C 1.764 176.333 174.600 -0.053 0.000 1.024 70 S CA 0.921 59.094 58.200 -0.046 0.000 0.951 70 S CB 0.248 63.406 63.200 -0.070 0.000 0.796 70 S HN 0.391 nan 8.310 nan 0.000 0.498 71 T N 1.537 116.023 114.554 -0.114 0.000 3.151 71 T HA 0.331 4.681 4.350 0.000 0.000 0.239 71 T C 1.774 176.406 174.700 -0.113 0.000 0.979 71 T CA -0.018 62.009 62.100 -0.121 0.000 1.194 71 T CB -0.242 68.488 68.868 -0.229 0.000 0.982 71 T HN 0.140 nan 8.240 nan 0.000 0.428 72 I N 2.152 122.608 120.570 -0.191 0.000 2.127 72 I HA -0.176 3.994 4.170 0.000 0.000 0.241 72 I C 2.991 179.090 176.117 -0.031 0.000 1.075 72 I CA 1.327 62.563 61.300 -0.107 0.000 1.334 72 I CB -0.612 37.310 38.000 -0.130 0.000 1.040 72 I HN 0.219 nan 8.210 nan 0.000 0.405 73 A N 1.931 124.739 122.820 -0.020 0.000 1.859 73 A HA -0.185 4.135 4.320 0.000 0.000 0.218 73 A C 0.302 177.909 177.584 0.037 0.000 1.209 73 A CA 2.472 54.527 52.037 0.030 0.000 0.639 73 A CB -2.279 16.762 19.000 0.068 0.000 0.835 73 A HN 0.323 nan 8.150 nan 0.000 0.450 74 P HA -0.193 nan 4.420 nan 0.000 0.216 74 P C 1.602 178.920 177.300 0.030 0.000 1.150 74 P CA 2.163 65.284 63.100 0.034 0.000 0.843 74 P CB -0.232 31.485 31.700 0.029 0.000 0.787 75 A N 0.766 123.601 122.820 0.025 0.000 1.835 75 A HA -0.155 4.166 4.320 0.000 0.000 0.215 75 A C 2.530 180.133 177.584 0.031 0.000 1.199 75 A CA 1.758 53.814 52.037 0.031 0.000 0.615 75 A CB -1.629 17.394 19.000 0.038 0.000 0.838 75 A HN 0.116 nan 8.150 nan 0.000 0.444 76 L N -0.514 120.727 121.223 0.030 0.000 2.079 76 L HA -0.203 4.137 4.340 0.000 0.000 0.210 76 L C 2.532 179.421 176.870 0.031 0.000 1.081 76 L CA 1.231 56.089 54.840 0.029 0.000 0.752 76 L CB -0.686 41.389 42.059 0.027 0.000 0.896 76 L HN 0.412 nan 8.230 nan 0.000 0.433 77 I N -0.047 120.545 120.570 0.036 0.000 2.163 77 I HA -0.268 3.902 4.170 0.000 0.000 0.240 77 I C 2.803 178.938 176.117 0.031 0.000 1.081 77 I CA 1.625 62.948 61.300 0.039 0.000 1.353 77 I CB -0.402 37.627 38.000 0.047 0.000 1.054 77 I HN 0.336 nan 8.210 nan 0.000 0.407 78 S N 0.446 116.164 115.700 0.029 0.000 2.465 78 S HA -0.171 4.299 4.470 0.000 0.000 0.241 78 S C 2.030 176.643 174.600 0.022 0.000 1.000 78 S CA 1.265 59.479 58.200 0.024 0.000 0.964 78 S CB -0.735 62.479 63.200 0.024 0.000 0.763 78 S HN 0.572 nan 8.310 nan 0.000 0.512 79 S N 0.870 116.583 115.700 0.023 0.000 2.481 79 S HA 0.276 4.746 4.470 0.000 0.000 0.231 79 S C 1.887 176.497 174.600 0.017 0.000 0.996 79 S CA 0.864 59.075 58.200 0.020 0.000 0.942 79 S CB -1.180 62.032 63.200 0.021 0.000 0.768 79 S HN 1.544 nan 8.310 nan 0.000 0.520 80 G N 0.970 109.781 108.800 0.019 0.000 2.196 80 G HA2 -0.274 3.686 3.960 0.000 0.000 0.268 80 G HA3 -0.274 3.686 3.960 0.000 0.000 0.268 80 G C 0.066 174.975 174.900 0.014 0.000 0.975 80 G CA 0.549 45.659 45.100 0.017 0.000 0.648 80 G HN 0.590 nan 8.290 nan 0.000 0.538 81 L N 1.164 122.395 121.223 0.014 0.000 2.485 81 L HA 0.326 4.666 4.340 0.000 0.000 0.275 81 L C 1.397 178.272 176.870 0.008 0.000 1.207 81 L CA 0.355 55.201 54.840 0.011 0.000 0.855 81 L CB 0.963 43.029 42.059 0.012 0.000 1.114 81 L HN 0.287 nan 8.230 nan 0.000 0.485 82 S N 1.243 116.946 115.700 0.004 0.000 2.585 82 S HA 0.111 4.581 4.470 0.000 0.000 0.273 82 S C 1.151 175.744 174.600 -0.011 0.000 1.339 82 S CA -0.700 57.498 58.200 -0.005 0.000 1.028 82 S CB 1.401 64.599 63.200 -0.005 0.000 0.906 82 S HN 0.434 nan 8.310 nan 0.000 0.528 83 V N 3.586 123.479 119.914 -0.035 0.000 2.913 83 V HA -0.054 4.066 4.120 0.000 0.000 0.260 83 V C 1.989 178.063 176.094 -0.032 0.000 1.098 83 V CA 1.678 63.945 62.300 -0.055 0.000 1.121 83 V CB -1.600 30.145 31.823 -0.130 0.000 0.714 83 V HN 0.871 nan 8.190 nan 0.000 0.487 84 V N -1.571 118.330 119.914 -0.021 0.000 2.970 84 V HA 0.074 4.194 4.120 0.000 0.000 0.260 84 V C 1.296 177.438 176.094 0.081 0.000 1.100 84 V CA 1.081 63.410 62.300 0.050 0.000 1.122 84 V CB -0.968 30.878 31.823 0.038 0.000 0.721 84 V HN 0.572 nan 8.190 nan 0.000 0.483 85 E N 1.391 121.614 120.200 0.038 0.000 2.110 85 E HA 0.127 4.477 4.350 0.000 0.000 0.300 85 E C 1.024 177.641 176.600 0.028 0.000 1.278 85 E CA -0.099 56.318 56.400 0.028 0.000 1.365 85 E CB 1.214 30.923 29.700 0.015 0.000 1.283 85 E HN 0.615 nan 8.360 nan 0.000 0.490 86 Q N 1.716 121.541 119.800 0.042 0.000 2.030 86 Q HA -0.231 4.110 4.340 0.000 0.000 0.204 86 Q C 1.876 177.885 176.000 0.015 0.000 0.986 86 Q CA 1.975 57.800 55.803 0.035 0.000 0.843 86 Q CB 0.070 28.833 28.738 0.041 0.000 0.904 86 Q HN 0.549 nan 8.270 nan 0.000 0.420 87 E N -0.309 119.895 120.200 0.006 0.000 2.031 87 E HA -0.221 4.129 4.350 0.000 0.000 0.193 87 E C 1.756 178.357 176.600 0.002 0.000 0.994 87 E CA 1.295 57.695 56.400 -0.000 0.000 0.800 87 E CB -0.018 29.678 29.700 -0.006 0.000 0.752 87 E HN 0.285 nan 8.360 nan 0.000 0.447 88 K N 0.169 120.572 120.400 0.004 0.000 2.103 88 K HA -0.134 4.186 4.320 0.000 0.000 0.207 88 K C 2.297 178.903 176.600 0.009 0.000 1.048 88 K CA 1.085 57.375 56.287 0.006 0.000 0.930 88 K CB -0.092 32.411 32.500 0.006 0.000 0.716 88 K HN 0.250 nan 8.250 nan 0.000 0.444 89 L N 0.878 122.108 121.223 0.011 0.000 2.095 89 L HA -0.158 4.182 4.340 0.000 0.000 0.204 89 L C 1.950 178.828 176.870 0.013 0.000 1.080 89 L CA 0.959 55.806 54.840 0.013 0.000 0.759 89 L CB -0.318 41.748 42.059 0.011 0.000 0.914 89 L HN 0.166 nan 8.230 nan 0.000 0.439 90 D N 0.184 120.589 120.400 0.008 0.000 2.097 90 D HA -0.179 4.461 4.640 0.000 0.000 0.195 90 D C 1.829 178.134 176.300 0.008 0.000 0.989 90 D CA 1.338 55.342 54.000 0.006 0.000 0.827 90 D CB -0.311 40.488 40.800 -0.001 0.000 0.966 90 D HN 0.360 nan 8.370 nan 0.000 0.456 91 N N 0.182 118.885 118.700 0.004 0.000 2.069 91 N HA -0.165 4.575 4.740 0.000 0.000 0.191 91 N C 1.810 177.326 175.510 0.010 0.000 1.031 91 N CA 0.431 53.482 53.050 0.002 0.000 0.852 91 N CB -0.111 38.375 38.487 -0.001 0.000 1.018 91 N HN -0.003 nan 8.380 nan 0.000 0.423 92 L N 1.013 122.246 121.223 0.016 0.000 2.081 92 L HA -0.142 4.198 4.340 0.000 0.000 0.212 92 L C 1.891 178.788 176.870 0.045 0.000 1.080 92 L CA 1.633 56.489 54.840 0.026 0.000 0.754 92 L CB -0.397 41.678 42.059 0.027 0.000 0.893 92 L HN 0.293 nan 8.230 nan 0.000 0.433 93 M N -1.706 117.924 119.600 0.049 0.000 2.156 93 M HA -0.163 4.318 4.480 0.000 0.000 0.264 93 M C 2.183 178.525 176.300 0.070 0.000 1.067 93 M CA 1.460 56.812 55.300 0.088 0.000 1.131 93 M CB -0.343 32.303 32.600 0.075 0.000 1.368 93 M HN 0.272 nan 8.290 nan 0.000 0.416 94 L N -0.110 121.127 121.223 0.023 0.000 2.043 94 L HA -0.237 4.103 4.340 0.000 0.000 0.212 94 L C 2.498 179.344 176.870 -0.040 0.000 1.075 94 L CA 1.233 56.065 54.840 -0.013 0.000 0.752 94 L CB -0.915 41.134 42.059 -0.017 0.000 0.891 94 L HN 0.326 nan 8.230 nan 0.000 0.432 95 E N 0.172 120.360 120.200 -0.020 0.000 2.152 95 E HA -0.127 4.223 4.350 0.000 0.000 0.192 95 E C 2.369 178.945 176.600 -0.040 0.000 0.983 95 E CA 0.870 57.251 56.400 -0.031 0.000 0.818 95 E CB -0.179 29.514 29.700 -0.011 0.000 0.758 95 E HN 0.507 nan 8.360 nan 0.000 0.467 96 L N 1.359 122.588 121.223 0.010 0.000 2.191 96 L HA -0.164 4.176 4.340 0.000 0.000 0.212 96 L C 2.362 179.117 176.870 -0.191 0.000 1.103 96 L CA 1.087 55.965 54.840 0.064 0.000 0.769 96 L CB -0.203 42.022 42.059 0.276 0.000 0.908 96 L HN 0.107 nan 8.230 nan 0.000 0.438 97 D N -0.749 119.442 120.400 -0.349 0.000 2.137 97 D HA -0.095 4.545 4.640 0.000 0.000 0.202 97 D C 1.727 177.749 176.300 -0.464 0.000 0.970 97 D CA 1.372 54.913 54.000 -0.765 0.000 0.837 97 D CB 0.493 41.015 40.800 -0.463 0.000 0.981 97 D HN 0.324 nan 8.370 nan 0.000 0.475 98 G N 0.252 108.902 108.800 -0.250 0.000 3.329 98 G HA2 -0.355 3.606 3.960 0.000 0.000 0.220 98 G HA3 -0.355 3.606 3.960 0.000 0.000 0.220 98 G C 0.809 175.625 174.900 -0.140 0.000 1.358 98 G CA 1.179 46.179 45.100 -0.168 0.000 0.856 98 G HN 0.694 nan 8.290 nan 0.000 0.551 99 T N -0.803 113.650 114.554 -0.168 0.000 2.788 99 T HA 0.398 4.748 4.350 0.000 0.000 0.333 99 T C 0.821 175.466 174.700 -0.093 0.000 1.090 99 T CA 1.283 63.310 62.100 -0.121 0.000 1.094 99 T CB 1.469 70.260 68.868 -0.129 0.000 0.999 99 T HN 0.946 nan 8.240 nan 0.000 0.549 100 E N 0.558 120.719 120.200 -0.065 0.000 2.465 100 E HA 0.094 4.445 4.350 0.000 0.000 0.191 100 E C 1.017 177.595 176.600 -0.036 0.000 1.053 100 E CA 0.411 56.783 56.400 -0.046 0.000 0.869 100 E CB -1.137 28.545 29.700 -0.031 0.000 0.977 100 E HN 0.922 nan 8.360 nan 0.000 0.483 101 N N -1.009 117.662 118.700 -0.047 0.000 2.390 101 N HA 0.131 4.871 4.740 0.000 0.000 0.259 101 N C -0.418 175.063 175.510 -0.049 0.000 1.395 101 N CA -0.511 52.518 53.050 -0.034 0.000 0.852 101 N CB 0.156 38.629 38.487 -0.024 0.000 1.371 101 N HN -0.057 nan 8.380 nan 0.000 0.491 102 K N 0.762 121.118 120.400 -0.073 0.000 3.311 102 K HA -0.197 4.123 4.320 0.000 0.000 0.270 102 K C 0.457 177.004 176.600 -0.088 0.000 0.927 102 K CA 0.804 57.038 56.287 -0.090 0.000 0.706 102 K CB -1.573 30.900 32.500 -0.045 0.000 1.418 102 K HN 0.637 nan 8.250 nan 0.000 0.459 103 S N -1.157 114.477 115.700 -0.109 0.000 2.517 103 S HA -0.020 4.450 4.470 0.000 0.000 0.214 103 S C 1.652 176.182 174.600 -0.118 0.000 0.991 103 S CA 0.280 58.429 58.200 -0.085 0.000 0.906 103 S CB 0.387 63.548 63.200 -0.066 0.000 0.789 103 S HN 0.478 nan 8.310 nan 0.000 0.513 104 K N 1.132 121.397 120.400 -0.225 0.000 2.044 104 K HA 0.168 4.489 4.320 0.000 0.000 0.204 104 K C 1.368 177.762 176.600 -0.343 0.000 1.049 104 K CA 1.379 57.475 56.287 -0.318 0.000 0.945 104 K CB -0.254 31.913 32.500 -0.556 0.000 0.724 104 K HN 0.491 nan 8.250 nan 0.000 0.440 105 F N -0.121 119.588 119.950 -0.402 0.000 2.582 105 F HA 0.278 4.805 4.527 0.000 0.000 0.290 105 F C 0.674 176.328 175.800 -0.244 0.000 1.115 105 F CA -0.176 57.489 58.000 -0.558 0.000 1.445 105 F CB 1.084 39.898 39.000 -0.309 0.000 1.126 105 F HN 0.271 nan 8.300 nan 0.000 0.574 106 G N 0.659 109.475 108.800 0.026 0.000 3.067 106 G HA2 0.024 3.984 3.960 0.000 0.000 0.686 106 G HA3 0.024 3.984 3.960 0.000 0.000 0.686 106 G C 0.311 175.226 174.900 0.024 0.000 1.119 106 G CA -0.588 44.527 45.100 0.025 0.000 0.790 106 G HN 0.292 nan 8.290 nan 0.000 0.605 107 A N 2.014 124.835 122.820 0.002 0.000 2.019 107 A HA -0.062 4.258 4.320 0.000 0.000 0.219 107 A C 2.310 179.889 177.584 -0.009 0.000 1.164 107 A CA 2.263 54.298 52.037 -0.004 0.000 0.644 107 A CB -0.391 18.603 19.000 -0.010 0.000 0.805 107 A HN 1.547 nan 8.150 nan 0.000 0.449 108 N N 0.871 119.566 118.700 -0.009 0.000 2.270 108 N HA 0.013 4.753 4.740 0.000 0.000 0.181 108 N C 1.587 177.083 175.510 -0.024 0.000 1.016 108 N CA 1.635 54.672 53.050 -0.023 0.000 0.870 108 N CB -0.814 37.658 38.487 -0.025 0.000 0.979 108 N HN 0.344 nan 8.380 nan 0.000 0.431 109 A N 1.207 124.026 122.820 -0.002 0.000 1.929 109 A HA 0.137 4.457 4.320 0.000 0.000 0.216 109 A C 2.374 179.953 177.584 -0.007 0.000 1.176 109 A CA 0.635 52.669 52.037 -0.005 0.000 0.628 109 A CB -0.551 18.469 19.000 0.033 0.000 0.816 109 A HN 0.257 nan 8.150 nan 0.000 0.444 110 I N -0.982 119.600 120.570 0.019 0.000 2.286 110 I HA -0.163 4.007 4.170 0.000 0.000 0.245 110 I C 2.393 178.497 176.117 -0.022 0.000 1.104 110 I CA 0.914 62.226 61.300 0.020 0.000 1.397 110 I CB -0.166 37.861 38.000 0.046 0.000 1.072 110 I HN 0.365 nan 8.210 nan 0.000 0.417 111 L N 1.180 122.378 121.223 -0.041 0.000 2.093 111 L HA -0.043 4.297 4.340 0.000 0.000 0.208 111 L C 2.360 179.168 176.870 -0.104 0.000 1.085 111 L CA 2.008 56.800 54.840 -0.081 0.000 0.755 111 L CB -1.085 40.923 42.059 -0.084 0.000 0.904 111 L HN 0.176 nan 8.230 nan 0.000 0.435 112 G N -0.942 107.810 108.800 -0.081 0.000 2.469 112 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 112 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 112 G C 1.485 176.339 174.900 -0.076 0.000 1.150 112 G CA 1.310 46.361 45.100 -0.082 0.000 0.763 112 G HN 0.350 nan 8.290 nan 0.000 0.561 113 V N 0.394 120.271 119.914 -0.061 0.000 2.407 113 V HA -0.117 4.003 4.120 0.000 0.000 0.245 113 V C 2.949 179.011 176.094 -0.053 0.000 1.041 113 V CA 1.993 64.267 62.300 -0.044 0.000 1.040 113 V CB -0.302 31.504 31.823 -0.028 0.000 0.671 113 V HN 0.474 nan 8.190 nan 0.000 0.455 114 S N -0.257 115.402 115.700 -0.068 0.000 2.387 114 S HA -0.187 4.283 4.470 0.000 0.000 0.230 114 S C 1.892 176.416 174.600 -0.126 0.000 1.035 114 S CA 1.813 59.965 58.200 -0.080 0.000 1.014 114 S CB -0.297 62.849 63.200 -0.090 0.000 0.836 114 S HN 0.502 nan 8.310 nan 0.000 0.466 115 L N 0.677 121.778 121.223 -0.203 0.000 2.023 115 L HA 0.041 4.381 4.340 0.000 0.000 0.205 115 L C 2.983 179.808 176.870 -0.075 0.000 1.073 115 L CA 1.120 55.778 54.840 -0.304 0.000 0.745 115 L CB -0.826 40.982 42.059 -0.418 0.000 0.900 115 L HN 0.375 nan 8.230 nan 0.000 0.435 116 A N -0.184 122.612 122.820 -0.040 0.000 1.978 116 A HA -0.148 4.172 4.320 0.000 0.000 0.220 116 A C 2.316 179.893 177.584 -0.012 0.000 1.170 116 A CA 1.739 53.789 52.037 0.022 0.000 0.636 116 A CB -0.772 18.240 19.000 0.020 0.000 0.810 116 A HN 0.227 nan 8.150 nan 0.000 0.448 117 V N -1.474 118.422 119.914 -0.030 0.000 2.358 117 V HA -0.261 3.859 4.120 0.000 0.000 0.246 117 V C 2.621 178.685 176.094 -0.051 0.000 1.047 117 V CA 1.783 64.053 62.300 -0.050 0.000 1.035 117 V CB -1.006 30.805 31.823 -0.021 0.000 0.658 117 V HN 0.784 nan 8.190 nan 0.000 0.452 118 C N 0.305 119.628 119.300 0.038 0.000 2.429 118 C HA -0.154 4.306 4.460 0.000 0.000 0.277 118 C C 2.859 177.898 174.990 0.082 0.000 1.262 118 C CA 1.331 60.445 59.018 0.160 0.000 1.733 118 C CB -0.942 27.003 27.740 0.342 0.000 2.010 118 C HN 0.552 nan 8.230 nan 0.000 0.483 119 K N 0.644 121.090 120.400 0.077 0.000 2.057 119 K HA -0.078 4.242 4.320 0.000 0.000 0.207 119 K C 2.273 178.637 176.600 -0.392 0.000 1.049 119 K CA 1.567 57.859 56.287 0.010 0.000 0.931 119 K CB -0.339 32.275 32.500 0.190 0.000 0.714 119 K HN 0.552 nan 8.250 nan 0.000 0.440 120 A N 1.355 123.741 122.820 -0.722 0.000 1.877 120 A HA -0.082 4.238 4.320 0.000 0.000 0.216 120 A C 2.454 179.598 177.584 -0.733 0.000 1.186 120 A CA 1.875 53.078 52.037 -1.389 0.000 0.620 120 A CB -1.293 17.163 19.000 -0.907 0.000 0.822 120 A HN 0.415 nan 8.150 nan 0.000 0.443 121 G N -0.268 108.252 108.800 -0.467 0.000 2.476 121 G HA2 -0.083 3.877 3.960 0.000 0.000 0.218 121 G HA3 -0.083 3.877 3.960 0.000 0.000 0.218 121 G C 1.788 176.249 174.900 -0.733 0.000 1.164 121 G CA 1.752 46.576 45.100 -0.460 0.000 0.768 121 G HN 0.866 nan 8.290 nan 0.000 0.560 122 A N 1.158 123.483 122.820 -0.825 0.000 1.917 122 A HA 0.140 4.460 4.320 0.000 0.000 0.219 122 A C 2.823 180.212 177.584 -0.325 0.000 1.182 122 A CA 2.572 54.235 52.037 -0.624 0.000 0.633 122 A CB -0.827 18.012 19.000 -0.268 0.000 0.819 122 A HN 0.931 nan 8.150 nan 0.000 0.448 123 A N -0.590 122.066 122.820 -0.273 0.000 1.930 123 A HA -0.104 4.216 4.320 0.000 0.000 0.217 123 A C 1.943 179.463 177.584 -0.108 0.000 1.175 123 A CA 1.997 53.975 52.037 -0.097 0.000 0.627 123 A CB -0.429 18.609 19.000 0.062 0.000 0.815 123 A HN 0.585 nan 8.150 nan 0.000 0.443 124 E N 0.122 120.205 120.200 -0.195 0.000 2.110 124 E HA -0.121 4.229 4.350 0.000 0.000 0.193 124 E C 1.899 178.437 176.600 -0.103 0.000 0.988 124 E CA 1.044 57.367 56.400 -0.130 0.000 0.804 124 E CB -0.076 29.532 29.700 -0.154 0.000 0.745 124 E HN 0.423 nan 8.360 nan 0.000 0.458 125 R N 0.574 120.983 120.500 -0.151 0.000 2.310 125 R HA 0.063 4.403 4.340 0.000 0.000 0.202 125 R C -0.239 176.022 176.300 -0.065 0.000 0.933 125 R CA 0.480 56.528 56.100 -0.087 0.000 1.054 125 R CB -0.153 30.105 30.300 -0.070 0.000 0.985 125 R HN 0.289 nan 8.270 nan 0.000 0.489 126 E N 0.992 121.151 120.200 -0.067 0.000 2.228 126 E HA -0.209 4.141 4.350 0.000 0.000 0.213 126 E C -0.857 175.713 176.600 -0.050 0.000 1.282 126 E CA 0.464 56.840 56.400 -0.040 0.000 0.707 126 E CB -1.151 28.537 29.700 -0.021 0.000 1.150 126 E HN 0.283 nan 8.360 nan 0.000 0.362 127 L N -0.186 120.990 121.223 -0.077 0.000 2.424 127 L HA 0.542 4.882 4.340 0.000 0.000 0.258 127 L C -2.129 174.661 176.870 -0.134 0.000 0.995 127 L CA -2.291 52.488 54.840 -0.103 0.000 0.821 127 L CB 2.027 44.029 42.059 -0.096 0.000 1.383 127 L HN -0.111 nan 8.230 nan 0.000 0.410 128 P HA 0.022 nan 4.420 nan 0.000 0.272 128 P C 0.608 177.754 177.300 -0.257 0.000 1.223 128 P CA -0.458 62.513 63.100 -0.215 0.000 0.784 128 P CB 1.308 32.824 31.700 -0.306 0.000 0.923 129 L N 3.493 124.656 121.223 -0.099 0.000 2.021 129 L HA -0.251 4.089 4.340 0.000 0.000 0.215 129 L C 2.677 179.493 176.870 -0.090 0.000 1.074 129 L CA 2.080 56.883 54.840 -0.062 0.000 0.760 129 L CB -1.998 40.036 42.059 -0.042 0.000 0.889 129 L HN 0.512 nan 8.230 nan 0.000 0.433 130 Y N -1.900 118.341 120.300 -0.099 0.000 2.333 130 Y HA -0.111 4.439 4.550 0.000 0.000 0.290 130 Y C 2.360 178.225 175.900 -0.059 0.000 1.144 130 Y CA 0.981 59.014 58.100 -0.112 0.000 1.228 130 Y CB -0.827 37.567 38.460 -0.111 0.000 0.985 130 Y HN 0.026 nan 8.280 nan 0.000 0.542 131 R N -0.154 119.988 120.500 -0.596 0.000 2.093 131 R HA -0.112 4.228 4.340 0.000 0.000 0.224 131 R C 2.050 178.270 176.300 -0.132 0.000 1.101 131 R CA 1.539 57.420 56.100 -0.365 0.000 0.979 131 R CB -0.948 29.069 30.300 -0.473 0.000 0.877 131 R HN 0.532 nan 8.270 nan 0.000 0.441 132 H N 1.078 120.030 119.070 -0.196 0.000 2.321 132 H HA 0.043 4.599 4.556 0.000 0.000 0.300 132 H C 2.001 177.286 175.328 -0.073 0.000 1.087 132 H CA 1.706 57.686 56.048 -0.114 0.000 1.319 132 H CB -0.264 29.437 29.762 -0.102 0.000 1.379 132 H HN 0.036 nan 8.280 nan 0.000 0.501 133 I N 0.177 120.684 120.570 -0.105 0.000 2.264 133 I HA -0.305 3.865 4.170 0.000 0.000 0.248 133 I C 2.615 178.665 176.117 -0.111 0.000 1.111 133 I CA 1.115 62.342 61.300 -0.122 0.000 1.382 133 I CB -0.486 37.464 38.000 -0.082 0.000 1.060 133 I HN 0.436 nan 8.210 nan 0.000 0.418 134 A N 0.073 122.846 122.820 -0.078 0.000 1.930 134 A HA -0.223 4.097 4.320 0.000 0.000 0.217 134 A C 2.248 179.786 177.584 -0.076 0.000 1.175 134 A CA 1.343 53.349 52.037 -0.050 0.000 0.627 134 A CB -0.455 18.535 19.000 -0.016 0.000 0.815 134 A HN 0.482 nan 8.150 nan 0.000 0.443 135 Q N -0.464 119.267 119.800 -0.116 0.000 2.123 135 Q HA -0.016 4.324 4.340 0.000 0.000 0.199 135 Q C 2.023 177.938 176.000 -0.141 0.000 0.966 135 Q CA 1.157 56.891 55.803 -0.114 0.000 0.845 135 Q CB -0.278 28.395 28.738 -0.108 0.000 0.907 135 Q HN 0.668 nan 8.270 nan 0.000 0.439 136 L N 0.038 121.128 121.223 -0.220 0.000 2.141 136 L HA -0.115 4.225 4.340 0.000 0.000 0.209 136 L C 2.343 179.155 176.870 -0.097 0.000 1.094 136 L CA 0.907 55.639 54.840 -0.181 0.000 0.763 136 L CB -0.414 41.507 42.059 -0.229 0.000 0.908 136 L HN 0.177 nan 8.230 nan 0.000 0.437 137 A N -0.616 122.156 122.820 -0.080 0.000 2.072 137 A HA 0.241 4.561 4.320 0.000 0.000 0.216 137 A C 1.724 179.284 177.584 -0.040 0.000 1.156 137 A CA 0.875 52.885 52.037 -0.046 0.000 0.701 137 A CB -0.270 18.711 19.000 -0.032 0.000 0.816 137 A HN 0.500 nan 8.150 nan 0.000 0.458 138 G N -0.621 108.151 108.800 -0.046 0.000 2.142 138 G HA2 -0.190 3.770 3.960 0.000 0.000 0.225 138 G HA3 -0.190 3.770 3.960 0.000 0.000 0.225 138 G C -0.369 174.516 174.900 -0.024 0.000 1.015 138 G CA 0.092 45.171 45.100 -0.034 0.000 0.716 138 G HN 0.467 nan 8.290 nan 0.000 0.508 139 N N -0.310 118.377 118.700 -0.022 0.000 2.443 139 N HA 0.712 5.452 4.740 0.000 0.000 0.293 139 N C 1.057 176.564 175.510 -0.006 0.000 1.159 139 N CA 0.052 53.096 53.050 -0.010 0.000 0.904 139 N CB 1.820 40.304 38.487 -0.004 0.000 1.214 139 N HN 0.441 nan 8.380 nan 0.000 0.513 140 S N -1.653 114.048 115.700 0.003 0.000 2.653 140 S HA 0.161 4.631 4.470 0.000 0.000 0.259 140 S C -0.311 174.301 174.600 0.020 0.000 1.076 140 S CA -0.277 57.928 58.200 0.008 0.000 1.051 140 S CB 0.480 63.683 63.200 0.004 0.000 0.994 140 S HN 0.360 nan 8.310 nan 0.000 0.552 141 D N 3.241 123.652 120.400 0.019 0.000 2.524 141 D HA 0.373 5.013 4.640 0.000 0.000 0.222 141 D C -0.291 176.027 176.300 0.029 0.000 1.142 141 D CA -0.091 53.923 54.000 0.024 0.000 0.973 141 D CB 0.703 41.514 40.800 0.018 0.000 1.025 141 D HN 0.414 nan 8.370 nan 0.000 0.519 142 L N 2.008 123.258 121.223 0.045 0.000 2.483 142 L HA 0.219 4.559 4.340 0.000 0.000 0.276 142 L C 0.431 177.319 176.870 0.030 0.000 1.213 142 L CA -0.135 54.734 54.840 0.050 0.000 0.843 142 L CB -0.052 42.064 42.059 0.096 0.000 1.107 142 L HN 0.246 nan 8.230 nan 0.000 0.487 143 I N 0.160 120.737 120.570 0.013 0.000 2.827 143 I HA 0.444 4.614 4.170 0.000 0.000 0.298 143 I C -1.006 175.112 176.117 0.002 0.000 1.235 143 I CA -0.794 60.515 61.300 0.015 0.000 1.021 143 I CB 1.402 39.407 38.000 0.009 0.000 1.259 143 I HN 0.176 nan 8.210 nan 0.000 0.427 144 L N 5.173 126.428 121.223 0.054 0.000 2.371 144 L HA 0.577 4.917 4.340 0.000 0.000 0.272 144 L C -2.153 174.785 176.870 0.113 0.000 1.124 144 L CA -1.234 53.655 54.840 0.082 0.000 0.816 144 L CB 0.662 42.877 42.059 0.260 0.000 1.129 144 L HN 0.582 nan 8.230 nan 0.000 0.448 145 P HA 0.211 nan 4.420 nan 0.000 0.284 145 P C -0.678 176.772 177.300 0.251 0.000 1.258 145 P CA -0.529 62.631 63.100 0.100 0.000 0.824 145 P CB 1.742 33.478 31.700 0.061 0.000 1.038 146 V N 4.195 124.130 119.914 0.035 0.000 2.530 146 V HA 0.195 4.316 4.120 0.000 0.000 0.282 146 V C -1.650 174.449 176.094 0.007 0.000 1.048 146 V CA -1.478 60.834 62.300 0.021 0.000 0.997 146 V CB 0.618 32.294 31.823 -0.244 0.000 0.987 146 V HN 0.601 nan 8.190 nan 0.000 0.477 147 P HA 0.368 nan 4.420 nan 0.000 0.279 147 P C -1.042 175.867 177.300 -0.652 0.000 1.239 147 P CA -0.439 62.454 63.100 -0.344 0.000 0.789 147 P CB 1.489 32.798 31.700 -0.653 0.000 0.933 148 A N 4.124 126.619 122.820 -0.542 0.000 2.328 148 A HA 0.576 4.896 4.320 0.000 0.000 0.318 148 A C -0.767 176.593 177.584 -0.372 0.000 1.347 148 A CA -0.603 51.191 52.037 -0.406 0.000 0.842 148 A CB -0.327 18.550 19.000 -0.205 0.000 1.148 148 A HN 0.336 nan 8.150 nan 0.000 0.499 149 F N 1.626 121.553 119.950 -0.038 0.000 2.411 149 F HA 0.252 4.779 4.527 0.000 0.000 0.355 149 F C 1.019 176.831 175.800 0.020 0.000 1.117 149 F CA -0.453 57.529 58.000 -0.029 0.000 1.139 149 F CB 0.964 39.891 39.000 -0.122 0.000 1.120 149 F HN 0.677 nan 8.300 nan 0.000 0.493 150 N N 3.401 122.232 118.700 0.218 0.000 2.466 150 N HA 0.165 4.905 4.740 0.000 0.000 0.263 150 N C 0.972 176.596 175.510 0.189 0.000 1.178 150 N CA -0.347 52.820 53.050 0.195 0.000 0.983 150 N CB 0.698 39.309 38.487 0.206 0.000 1.331 150 N HN 0.620 nan 8.380 nan 0.000 0.500 151 V N 2.188 122.226 119.914 0.206 0.000 2.599 151 V HA 0.234 4.354 4.120 0.000 0.000 0.245 151 V C 0.804 176.997 176.094 0.164 0.000 1.046 151 V CA 0.715 63.130 62.300 0.192 0.000 1.065 151 V CB -0.137 31.820 31.823 0.223 0.000 0.703 151 V HN 0.412 nan 8.190 nan 0.000 0.464 152 I N 2.454 123.136 120.570 0.186 0.000 2.433 152 I HA 0.489 4.660 4.170 0.000 0.000 0.292 152 I C -1.004 175.250 176.117 0.228 0.000 1.001 152 I CA -0.471 60.905 61.300 0.126 0.000 1.119 152 I CB 1.753 39.693 38.000 -0.100 0.000 1.289 152 I HN 0.259 nan 8.210 nan 0.000 0.438 153 N N 4.273 123.075 118.700 0.170 0.000 2.335 153 N HA 0.781 5.521 4.740 0.000 0.000 0.304 153 N C -0.198 175.421 175.510 0.181 0.000 1.135 153 N CA -0.506 52.676 53.050 0.221 0.000 0.817 153 N CB 2.661 41.263 38.487 0.191 0.000 1.294 153 N HN 0.823 nan 8.380 nan 0.000 0.497 154 G N -1.567 107.367 108.800 0.223 0.000 2.772 154 G HA2 0.575 4.535 3.960 0.000 0.000 0.284 154 G HA3 0.575 4.535 3.960 0.000 0.000 0.284 154 G C 0.257 175.265 174.900 0.179 0.000 1.217 154 G CA 0.256 45.458 45.100 0.170 0.000 0.831 154 G HN 0.751 nan 8.290 nan 0.000 0.523 155 G N -0.136 108.776 108.800 0.187 0.000 2.665 155 G HA2 -0.254 3.706 3.960 0.000 0.000 0.326 155 G HA3 -0.254 3.706 3.960 0.000 0.000 0.326 155 G C 1.212 176.288 174.900 0.293 0.000 1.231 155 G CA 1.385 46.674 45.100 0.316 0.000 0.992 155 G HN 1.716 nan 8.290 nan 0.000 0.549 156 S N 0.082 115.941 115.700 0.264 0.000 2.575 156 S HA 0.316 4.787 4.470 0.000 0.000 0.237 156 S C 0.982 175.750 174.600 0.280 0.000 0.975 156 S CA 0.442 58.789 58.200 0.245 0.000 0.960 156 S CB 0.130 63.471 63.200 0.235 0.000 0.822 156 S HN 0.589 nan 8.310 nan 0.000 0.472 157 H N 0.556 119.697 119.070 0.119 0.000 2.586 157 H HA 0.540 5.096 4.556 0.000 0.000 0.273 157 H C 0.675 176.044 175.328 0.068 0.000 0.997 157 H CA 0.008 56.108 56.048 0.086 0.000 1.177 157 H CB 0.642 30.458 29.762 0.091 0.000 1.471 157 H HN 0.417 nan 8.280 nan 0.000 0.538 158 A N -0.119 122.807 122.820 0.176 0.000 2.536 158 A HA 0.546 4.866 4.320 0.000 0.000 0.293 158 A C -0.712 176.906 177.584 0.057 0.000 1.119 158 A CA -0.210 51.886 52.037 0.098 0.000 0.654 158 A CB 0.547 19.603 19.000 0.093 0.000 1.291 158 A HN 0.172 nan 8.150 nan 0.000 0.439 159 G N 0.734 109.552 108.800 0.029 0.000 2.428 159 G HA2 0.567 4.527 3.960 0.000 0.000 0.320 159 G HA3 0.567 4.527 3.960 0.000 0.000 0.320 159 G C -0.449 174.436 174.900 -0.025 0.000 1.098 159 G CA 0.236 45.336 45.100 0.001 0.000 0.984 159 G HN 1.270 nan 8.290 nan 0.000 0.444 160 N N 0.587 119.258 118.700 -0.048 0.000 3.514 160 N HA 0.108 4.848 4.740 0.000 0.000 0.268 160 N C -0.372 175.076 175.510 -0.104 0.000 1.391 160 N CA -0.927 52.079 53.050 -0.073 0.000 0.821 160 N CB 0.767 39.206 38.487 -0.079 0.000 1.563 160 N HN 0.009 nan 8.380 nan 0.000 0.426 161 K N -0.001 120.335 120.400 -0.107 0.000 2.404 161 K HA 0.211 4.531 4.320 0.000 0.000 0.194 161 K C 0.121 176.648 176.600 -0.121 0.000 1.023 161 K CA -0.146 56.063 56.287 -0.130 0.000 1.094 161 K CB -0.484 31.960 32.500 -0.094 0.000 0.841 161 K HN 0.430 nan 8.250 nan 0.000 0.523 162 L N 1.730 122.901 121.223 -0.086 0.000 2.597 162 L HA -0.010 4.330 4.340 0.000 0.000 0.271 162 L C 1.257 178.131 176.870 0.007 0.000 1.157 162 L CA 0.122 54.942 54.840 -0.034 0.000 0.928 162 L CB 0.535 42.580 42.059 -0.023 0.000 1.216 162 L HN 0.148 nan 8.230 nan 0.000 0.481 163 A N 5.497 128.319 122.820 0.003 0.000 1.855 163 A HA -0.052 4.268 4.320 0.000 0.000 0.215 163 A C 1.211 178.831 177.584 0.060 0.000 1.191 163 A CA 0.768 52.810 52.037 0.008 0.000 0.613 163 A CB -0.350 18.494 19.000 -0.260 0.000 0.829 163 A HN 0.683 nan 8.150 nan 0.000 0.442 164 M N 0.078 119.735 119.600 0.096 0.000 2.245 164 M HA 0.066 4.546 4.480 0.000 0.000 0.344 164 M C 1.245 177.665 176.300 0.199 0.000 1.170 164 M CA 0.224 55.607 55.300 0.138 0.000 1.135 164 M CB 0.876 33.533 32.600 0.094 0.000 1.574 164 M HN 0.575 nan 8.290 nan 0.000 0.452 165 Q N 2.155 122.013 119.800 0.097 0.000 2.008 165 Q HA -0.013 4.327 4.340 0.000 0.000 0.196 165 Q C -0.513 175.564 176.000 0.128 0.000 0.973 165 Q CA 1.207 57.057 55.803 0.079 0.000 0.826 165 Q CB 0.461 29.162 28.738 -0.062 0.000 0.894 165 Q HN 0.736 nan 8.270 nan 0.000 0.439 166 E N -0.897 119.299 120.200 -0.006 0.000 2.277 166 E HA 0.428 4.778 4.350 0.000 0.000 0.266 166 E C -1.514 174.963 176.600 -0.204 0.000 0.901 166 E CA -0.654 55.787 56.400 0.068 0.000 0.782 166 E CB 1.718 31.465 29.700 0.077 0.000 1.228 166 E HN 0.036 nan 8.360 nan 0.000 0.424 167 F N 1.519 121.490 119.950 0.034 0.000 2.659 167 F HA 0.386 4.914 4.527 0.000 0.000 0.342 167 F C -0.396 175.422 175.800 0.030 0.000 1.168 167 F CA -0.553 57.449 58.000 0.003 0.000 1.003 167 F CB 1.102 40.087 39.000 -0.026 0.000 1.267 167 F HN 0.202 nan 8.300 nan 0.000 0.463 168 M N 4.809 124.473 119.600 0.107 0.000 2.537 168 M HA 0.663 5.143 4.480 0.000 0.000 0.324 168 M C -0.494 175.851 176.300 0.076 0.000 1.187 168 M CA -0.884 54.472 55.300 0.093 0.000 0.993 168 M CB 2.424 35.036 32.600 0.020 0.000 1.666 168 M HN 0.467 nan 8.290 nan 0.000 0.461 169 I N 0.420 121.055 120.570 0.110 0.000 2.404 169 I HA 0.632 4.802 4.170 0.000 0.000 0.293 169 I C -1.551 174.586 176.117 0.033 0.000 0.992 169 I CA -1.040 60.316 61.300 0.093 0.000 1.149 169 I CB 1.164 39.254 38.000 0.150 0.000 1.315 169 I HN 0.432 nan 8.210 nan 0.000 0.446 170 L N 7.421 128.603 121.223 -0.070 0.000 2.342 170 L HA 0.499 4.839 4.340 0.000 0.000 0.276 170 L C -2.331 174.447 176.870 -0.154 0.000 0.997 170 L CA -1.335 53.389 54.840 -0.193 0.000 0.838 170 L CB 1.473 43.305 42.059 -0.378 0.000 1.224 170 L HN 0.416 nan 8.230 nan 0.000 0.416 171 P HA 0.029 nan 4.420 nan 0.000 0.225 171 P C 1.319 178.582 177.300 -0.062 0.000 1.768 171 P CA -0.042 63.009 63.100 -0.082 0.000 0.943 171 P CB 0.085 31.735 31.700 -0.082 0.000 1.936 172 V N -1.942 117.859 119.914 -0.188 0.000 2.688 172 V HA -0.110 4.010 4.120 0.000 0.000 0.256 172 V C 1.763 177.604 176.094 -0.422 0.000 1.084 172 V CA 2.266 64.374 62.300 -0.320 0.000 1.103 172 V CB -1.500 30.073 31.823 -0.418 0.000 0.688 172 V HN 0.315 nan 8.190 nan 0.000 0.480 173 G N -0.555 108.101 108.800 -0.238 0.000 3.189 173 G HA2 0.518 4.478 3.960 0.000 0.000 0.225 173 G HA3 0.518 4.478 3.960 0.000 0.000 0.225 173 G C 0.657 175.576 174.900 0.031 0.000 1.159 173 G CA 0.360 45.410 45.100 -0.082 0.000 0.763 173 G HN 0.927 nan 8.290 nan 0.000 0.549 174 A N -0.272 122.554 122.820 0.010 0.000 2.448 174 A HA 0.532 4.852 4.320 0.000 0.000 0.239 174 A C 1.458 178.980 177.584 -0.102 0.000 1.080 174 A CA 0.818 52.776 52.037 -0.131 0.000 0.779 174 A CB 0.219 19.021 19.000 -0.330 0.000 1.026 174 A HN 0.504 nan 8.150 nan 0.000 0.499 175 E N -0.159 119.940 120.200 -0.168 0.000 2.216 175 E HA 0.265 4.615 4.350 0.000 0.000 0.192 175 E C 0.920 177.402 176.600 -0.196 0.000 0.988 175 E CA 1.530 57.872 56.400 -0.097 0.000 0.834 175 E CB -0.432 29.228 29.700 -0.068 0.000 0.772 175 E HN 1.737 nan 8.360 nan 0.000 0.479 176 S N -3.425 111.963 115.700 -0.520 0.000 2.703 176 S HA 0.496 4.966 4.470 0.000 0.000 0.273 176 S C 0.436 174.418 174.600 -1.030 0.000 1.178 176 S CA -0.031 57.796 58.200 -0.621 0.000 0.838 176 S CB 0.129 63.197 63.200 -0.220 0.000 1.178 176 S HN 0.285 nan 8.310 nan 0.000 0.494 177 F N 2.038 121.586 119.950 -0.670 0.000 2.146 177 F HA 0.091 4.618 4.527 0.000 0.000 0.298 177 F C 3.080 178.721 175.800 -0.265 0.000 1.096 177 F CA 2.452 60.207 58.000 -0.408 0.000 1.275 177 F CB -0.741 38.222 39.000 -0.061 0.000 1.008 177 F HN 0.834 nan 8.300 nan 0.000 0.480 178 R N 0.253 120.676 120.500 -0.127 0.000 2.091 178 R HA -0.216 4.124 4.340 0.000 0.000 0.238 178 R C 1.910 178.063 176.300 -0.244 0.000 1.136 178 R CA 2.048 58.077 56.100 -0.118 0.000 0.959 178 R CB -1.955 28.320 30.300 -0.042 0.000 0.856 178 R HN 0.484 nan 8.270 nan 0.000 0.437 179 D N -0.393 119.827 120.400 -0.299 0.000 2.144 179 D HA 0.046 4.686 4.640 0.000 0.000 0.200 179 D C 2.157 178.232 176.300 -0.375 0.000 0.978 179 D CA 1.509 55.333 54.000 -0.294 0.000 0.833 179 D CB -0.188 40.444 40.800 -0.280 0.000 0.961 179 D HN 0.474 nan 8.370 nan 0.000 0.470 180 A N 0.151 122.660 122.820 -0.518 0.000 1.972 180 A HA -0.151 4.169 4.320 0.000 0.000 0.219 180 A C 2.132 179.488 177.584 -0.381 0.000 1.169 180 A CA 1.358 53.115 52.037 -0.465 0.000 0.635 180 A CB -0.489 18.169 19.000 -0.571 0.000 0.810 180 A HN 0.225 nan 8.150 nan 0.000 0.446 181 M N -0.912 118.415 119.600 -0.455 0.000 2.175 181 M HA -0.060 4.420 4.480 0.000 0.000 0.264 181 M C 2.157 178.264 176.300 -0.321 0.000 1.063 181 M CA 1.570 56.654 55.300 -0.359 0.000 1.119 181 M CB -1.189 31.244 32.600 -0.280 0.000 1.377 181 M HN 0.599 nan 8.290 nan 0.000 0.415 182 R N 0.589 120.932 120.500 -0.260 0.000 2.066 182 R HA -0.088 4.253 4.340 0.000 0.000 0.232 182 R C 2.180 178.339 176.300 -0.234 0.000 1.131 182 R CA 1.121 57.105 56.100 -0.192 0.000 0.955 182 R CB -0.151 30.067 30.300 -0.136 0.000 0.851 182 R HN 0.297 nan 8.270 nan 0.000 0.432 183 L N -0.153 120.858 121.223 -0.353 0.000 2.012 183 L HA -0.132 4.209 4.340 0.000 0.000 0.210 183 L C 2.594 179.272 176.870 -0.321 0.000 1.073 183 L CA 1.842 56.382 54.840 -0.501 0.000 0.748 183 L CB -1.246 40.419 42.059 -0.656 0.000 0.891 183 L HN 0.497 nan 8.230 nan 0.000 0.431 184 G N -0.306 108.271 108.800 -0.371 0.000 2.421 184 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 184 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 184 G C 1.808 176.329 174.900 -0.632 0.000 1.171 184 G CA 0.975 45.696 45.100 -0.631 0.000 0.775 184 G HN 0.477 nan 8.290 nan 0.000 0.543 185 A N 0.779 123.258 122.820 -0.568 0.000 1.865 185 A HA -0.058 4.262 4.320 0.000 0.000 0.217 185 A C 2.152 179.580 177.584 -0.261 0.000 1.191 185 A CA 2.059 53.828 52.037 -0.447 0.000 0.623 185 A CB -0.567 18.282 19.000 -0.251 0.000 0.826 185 A HN 0.438 nan 8.150 nan 0.000 0.444 186 E N -0.583 119.589 120.200 -0.047 0.000 2.058 186 E HA -0.156 4.194 4.350 0.000 0.000 0.194 186 E C 2.007 178.666 176.600 0.099 0.000 0.997 186 E CA 1.487 57.963 56.400 0.126 0.000 0.801 186 E CB -0.254 29.566 29.700 0.201 0.000 0.746 186 E HN 0.379 nan 8.360 nan 0.000 0.450 187 V N 0.473 120.420 119.914 0.055 0.000 2.343 187 V HA -0.270 3.850 4.120 0.000 0.000 0.247 187 V C 1.991 178.109 176.094 0.041 0.000 1.051 187 V CA 1.895 64.239 62.300 0.072 0.000 1.036 187 V CB -0.574 31.290 31.823 0.067 0.000 0.654 187 V HN 0.357 nan 8.190 nan 0.000 0.451 188 Y N 0.709 120.906 120.300 -0.172 0.000 2.165 188 Y HA -0.280 4.270 4.550 0.000 0.000 0.286 188 Y C 2.727 178.607 175.900 -0.034 0.000 1.155 188 Y CA 2.131 60.136 58.100 -0.159 0.000 1.164 188 Y CB -0.318 37.892 38.460 -0.415 0.000 0.978 188 Y HN 0.382 nan 8.280 nan 0.000 0.513 189 H N -1.373 117.761 119.070 0.107 0.000 2.389 189 H HA -0.072 4.484 4.556 0.000 0.000 0.299 189 H C 2.175 177.478 175.328 -0.042 0.000 1.081 189 H CA 1.736 57.803 56.048 0.031 0.000 1.345 189 H CB -0.784 29.021 29.762 0.072 0.000 1.393 189 H HN 0.347 nan 8.280 nan 0.000 0.520 190 T N 1.922 116.526 114.554 0.083 0.000 2.737 190 T HA -0.115 4.236 4.350 0.000 0.000 0.265 190 T C 2.238 176.910 174.700 -0.048 0.000 1.038 190 T CA 0.912 63.023 62.100 0.018 0.000 1.144 190 T CB -0.457 68.428 68.868 0.029 0.000 0.866 190 T HN 0.080 nan 8.240 nan 0.000 0.434 191 L N 1.577 122.764 121.223 -0.059 0.000 2.012 191 L HA -0.028 4.312 4.340 0.000 0.000 0.210 191 L C 2.358 179.050 176.870 -0.298 0.000 1.073 191 L CA 1.868 56.643 54.840 -0.108 0.000 0.748 191 L CB -0.565 41.488 42.059 -0.011 0.000 0.891 191 L HN 0.087 nan 8.230 nan 0.000 0.431 192 K N -1.009 119.132 120.400 -0.432 0.000 2.152 192 K HA -0.149 4.171 4.320 0.000 0.000 0.206 192 K C 1.896 178.269 176.600 -0.379 0.000 1.048 192 K CA 1.316 57.169 56.287 -0.724 0.000 0.933 192 K CB -0.471 31.757 32.500 -0.452 0.000 0.721 192 K HN 0.551 nan 8.250 nan 0.000 0.447 193 G N 0.128 108.804 108.800 -0.205 0.000 2.403 193 G HA2 -0.139 3.821 3.960 0.000 0.000 0.216 193 G HA3 -0.139 3.821 3.960 0.000 0.000 0.216 193 G C 1.441 176.262 174.900 -0.131 0.000 1.154 193 G CA 0.522 45.541 45.100 -0.134 0.000 0.784 193 G HN 0.164 nan 8.290 nan 0.000 0.538 194 V N 1.422 121.257 119.914 -0.132 0.000 2.295 194 V HA -0.147 3.973 4.120 0.000 0.000 0.246 194 V C 2.775 178.807 176.094 -0.103 0.000 1.049 194 V CA 1.536 63.773 62.300 -0.104 0.000 1.024 194 V CB -0.441 31.335 31.823 -0.077 0.000 0.648 194 V HN 0.383 nan 8.190 nan 0.000 0.447 195 I N -0.007 120.485 120.570 -0.129 0.000 2.286 195 I HA -0.267 3.903 4.170 0.000 0.000 0.248 195 I C 2.562 178.652 176.117 -0.045 0.000 1.115 195 I CA 1.793 63.076 61.300 -0.028 0.000 1.392 195 I CB -0.455 37.421 38.000 -0.207 0.000 1.065 195 I HN 0.299 nan 8.210 nan 0.000 0.418 196 K N 0.973 121.293 120.400 -0.132 0.000 2.097 196 K HA -0.190 4.130 4.320 0.000 0.000 0.205 196 K C 1.285 177.831 176.600 -0.090 0.000 1.050 196 K CA 1.648 57.874 56.287 -0.102 0.000 0.938 196 K CB 0.041 32.472 32.500 -0.114 0.000 0.718 196 K HN 0.211 nan 8.250 nan 0.000 0.442 197 D N 0.176 120.512 120.400 -0.105 0.000 2.363 197 D HA -0.069 4.571 4.640 0.000 0.000 0.220 197 D C 1.443 177.649 176.300 -0.157 0.000 0.994 197 D CA 0.851 54.785 54.000 -0.110 0.000 0.890 197 D CB 0.418 41.159 40.800 -0.099 0.000 0.906 197 D HN 0.308 nan 8.370 nan 0.000 0.530 198 K N -1.068 119.199 120.400 -0.221 0.000 2.403 198 K HA 0.040 4.360 4.320 0.000 0.000 0.199 198 K C 0.835 177.093 176.600 -0.571 0.000 1.199 198 K CA 0.080 56.109 56.287 -0.430 0.000 0.924 198 K CB 0.431 32.571 32.500 -0.601 0.000 1.137 198 K HN -0.010 nan 8.250 nan 0.000 0.510 199 Y N 0.217 120.466 120.300 -0.085 0.000 2.444 199 Y HA 0.354 4.904 4.550 0.000 0.000 0.249 199 Y C 0.527 176.386 175.900 -0.068 0.000 1.134 199 Y CA 0.155 58.210 58.100 -0.074 0.000 1.261 199 Y CB 1.732 40.142 38.460 -0.083 0.000 1.143 199 Y HN 0.239 nan 8.280 nan 0.000 0.523 200 G N 1.239 110.051 108.800 0.019 0.000 2.629 200 G HA2 -0.211 3.749 3.960 0.000 0.000 0.686 200 G HA3 -0.211 3.749 3.960 0.000 0.000 0.686 200 G C 0.505 175.399 174.900 -0.010 0.000 1.232 200 G CA -0.349 44.749 45.100 -0.003 0.000 0.803 200 G HN 0.283 nan 8.290 nan 0.000 0.638 201 K N -0.910 119.477 120.400 -0.022 0.000 2.103 201 K HA 0.027 4.347 4.320 0.000 0.000 0.207 201 K C 1.863 178.455 176.600 -0.013 0.000 1.048 201 K CA 2.317 58.588 56.287 -0.027 0.000 0.930 201 K CB -0.535 31.953 32.500 -0.020 0.000 0.716 201 K HN 0.939 nan 8.250 nan 0.000 0.444 202 D N 1.112 121.511 120.400 -0.000 0.000 2.403 202 D HA 0.071 4.711 4.640 0.000 0.000 0.227 202 D C 1.548 177.854 176.300 0.011 0.000 0.995 202 D CA 1.001 55.006 54.000 0.009 0.000 0.928 202 D CB -0.215 40.591 40.800 0.011 0.000 0.887 202 D HN 0.543 nan 8.370 nan 0.000 0.529 203 A N -0.052 122.769 122.820 0.001 0.000 2.574 203 A HA 0.432 4.752 4.320 0.000 0.000 0.283 203 A C 1.866 179.423 177.584 -0.045 0.000 1.270 203 A CA 1.004 53.035 52.037 -0.011 0.000 0.945 203 A CB -0.169 18.832 19.000 0.001 0.000 1.127 203 A HN 0.416 nan 8.150 nan 0.000 0.522 204 T N -2.754 111.780 114.554 -0.034 0.000 3.134 204 T HA 0.187 4.537 4.350 0.000 0.000 0.260 204 T C 0.225 175.048 174.700 0.204 0.000 1.027 204 T CA -0.525 61.534 62.100 -0.068 0.000 0.913 204 T CB -0.282 68.502 68.868 -0.140 0.000 1.046 204 T HN 0.230 nan 8.240 nan 0.000 0.553 205 N N 2.181 120.993 118.700 0.186 0.000 2.483 205 N HA 0.411 5.151 4.740 0.000 0.000 0.269 205 N C 0.156 175.812 175.510 0.242 0.000 1.209 205 N CA -0.267 52.898 53.050 0.193 0.000 0.969 205 N CB 1.975 40.526 38.487 0.108 0.000 1.173 205 N HN 0.345 nan 8.380 nan 0.000 0.475 206 V N -1.852 118.156 119.914 0.157 0.000 2.837 206 V HA 0.828 4.948 4.120 0.000 0.000 0.310 206 V C 0.837 176.958 176.094 0.045 0.000 1.059 206 V CA -0.660 61.683 62.300 0.071 0.000 1.004 206 V CB 1.022 32.853 31.823 0.015 0.000 1.045 206 V HN 0.631 nan 8.190 nan 0.000 0.465 207 G N 0.502 109.313 108.800 0.018 0.000 2.583 207 G HA2 0.333 4.293 3.960 0.000 0.000 0.280 207 G HA3 0.333 4.293 3.960 0.000 0.000 0.280 207 G C 0.160 175.048 174.900 -0.020 0.000 1.376 207 G CA -0.045 45.062 45.100 0.011 0.000 1.043 207 G HN 0.740 nan 8.290 nan 0.000 0.538 208 D N -0.326 120.039 120.400 -0.058 0.000 2.228 208 D HA -0.091 4.549 4.640 0.000 0.000 0.203 208 D C 1.567 177.815 176.300 -0.086 0.000 0.988 208 D CA 1.199 55.142 54.000 -0.095 0.000 0.864 208 D CB 0.278 40.968 40.800 -0.183 0.000 0.928 208 D HN 0.595 nan 8.370 nan 0.000 0.469 209 E N -1.066 119.097 120.200 -0.061 0.000 2.499 209 E HA 0.309 4.659 4.350 0.000 0.000 0.199 209 E C 1.001 177.616 176.600 0.026 0.000 1.016 209 E CA 0.077 56.484 56.400 0.012 0.000 0.933 209 E CB 0.805 30.557 29.700 0.087 0.000 1.050 209 E HN 0.217 nan 8.360 nan 0.000 0.462 210 G N 0.882 109.670 108.800 -0.020 0.000 2.176 210 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 210 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 210 G C 0.549 175.371 174.900 -0.130 0.000 0.979 210 G CA -0.132 44.928 45.100 -0.068 0.000 0.641 210 G HN 0.481 nan 8.290 nan 0.000 0.530 211 G N -0.761 107.982 108.800 -0.096 0.000 2.522 211 G HA2 0.666 4.626 3.960 0.000 0.000 0.304 211 G HA3 0.666 4.626 3.960 0.000 0.000 0.304 211 G C -0.210 174.542 174.900 -0.247 0.000 1.210 211 G CA -0.941 44.050 45.100 -0.182 0.000 0.960 211 G HN 0.322 nan 8.290 nan 0.000 0.497 212 F N -0.548 119.453 119.950 0.086 0.000 2.399 212 F HA 0.558 5.085 4.527 0.000 0.000 0.328 212 F C 0.716 176.504 175.800 -0.019 0.000 1.084 212 F CA -0.609 57.395 58.000 0.007 0.000 1.053 212 F CB 2.223 41.188 39.000 -0.060 0.000 1.209 212 F HN 0.476 nan 8.300 nan 0.000 0.502 213 A N 2.767 125.680 122.820 0.156 0.000 3.159 213 A HA 0.420 4.740 4.320 0.000 0.000 0.330 213 A C -2.685 174.864 177.584 -0.059 0.000 1.032 213 A CA -1.405 50.654 52.037 0.036 0.000 0.841 213 A CB -0.600 18.426 19.000 0.044 0.000 1.093 213 A HN 0.400 nan 8.150 nan 0.000 0.478 214 P HA 0.040 nan 4.420 nan 0.000 0.268 214 P C -0.666 176.425 177.300 -0.349 0.000 1.204 214 P CA -0.167 62.718 63.100 -0.358 0.000 0.768 214 P CB 0.635 31.919 31.700 -0.695 0.000 0.842 215 N N 3.383 121.917 118.700 -0.277 0.000 2.400 215 N HA 0.101 4.841 4.740 0.000 0.000 0.278 215 N C 0.331 175.713 175.510 -0.213 0.000 1.247 215 N CA 0.424 53.365 53.050 -0.181 0.000 0.970 215 N CB -0.427 38.006 38.487 -0.091 0.000 1.312 215 N HN 0.466 nan 8.380 nan 0.000 0.488 216 I N -1.970 118.480 120.570 -0.201 0.000 3.095 216 I HA 0.399 4.569 4.170 0.000 0.000 0.310 216 I C 0.126 176.180 176.117 -0.104 0.000 1.196 216 I CA -0.937 60.269 61.300 -0.156 0.000 0.985 216 I CB 1.720 39.586 38.000 -0.224 0.000 1.250 216 I HN 0.025 nan 8.210 nan 0.000 0.446 217 L N 1.168 122.353 121.223 -0.065 0.000 2.519 217 L HA 0.437 4.777 4.340 0.000 0.000 0.194 217 L C 0.701 177.556 176.870 -0.026 0.000 1.072 217 L CA 1.004 55.817 54.840 -0.044 0.000 0.845 217 L CB -0.057 41.989 42.059 -0.023 0.000 1.138 217 L HN 0.553 nan 8.230 nan 0.000 0.487 218 E N 1.920 122.113 120.200 -0.011 0.000 2.415 218 E HA -0.019 4.332 4.350 0.000 0.000 0.260 218 E C 0.368 176.959 176.600 -0.016 0.000 1.016 218 E CA 0.071 56.482 56.400 0.018 0.000 0.924 218 E CB 0.244 29.964 29.700 0.033 0.000 0.961 218 E HN 0.366 nan 8.360 nan 0.000 0.459 219 N N 1.506 120.243 118.700 0.061 0.000 2.381 219 N HA -0.132 4.608 4.740 0.000 0.000 0.182 219 N C 1.582 176.987 175.510 -0.174 0.000 1.025 219 N CA 1.084 54.175 53.050 0.069 0.000 0.888 219 N CB 0.068 38.743 38.487 0.315 0.000 0.965 219 N HN 0.440 nan 8.380 nan 0.000 0.438 220 S N 0.796 116.410 115.700 -0.143 0.000 2.402 220 S HA -0.105 4.365 4.470 0.000 0.000 0.229 220 S C 1.860 176.318 174.600 -0.236 0.000 1.021 220 S CA 0.849 58.889 58.200 -0.268 0.000 0.974 220 S CB -0.072 63.184 63.200 0.093 0.000 0.800 220 S HN 0.173 nan 8.310 nan 0.000 0.484 221 E N 2.458 122.571 120.200 -0.145 0.000 2.106 221 E HA 0.055 4.405 4.350 0.000 0.000 0.192 221 E C 1.972 178.427 176.600 -0.241 0.000 0.984 221 E CA 1.319 57.646 56.400 -0.121 0.000 0.806 221 E CB -0.824 28.840 29.700 -0.060 0.000 0.750 221 E HN 0.587 nan 8.360 nan 0.000 0.458 222 A N 0.505 123.077 122.820 -0.415 0.000 1.873 222 A HA -0.098 4.222 4.320 0.000 0.000 0.215 222 A C 2.313 179.549 177.584 -0.580 0.000 1.186 222 A CA 1.385 53.013 52.037 -0.681 0.000 0.616 222 A CB -0.755 17.374 19.000 -1.451 0.000 0.823 222 A HN 0.340 nan 8.150 nan 0.000 0.442 223 L N -0.964 119.916 121.223 -0.571 0.000 2.046 223 L HA -0.208 4.132 4.340 0.000 0.000 0.208 223 L C 2.661 179.238 176.870 -0.488 0.000 1.077 223 L CA 1.751 56.223 54.840 -0.613 0.000 0.747 223 L CB -0.473 40.829 42.059 -1.261 0.000 0.896 223 L HN 0.431 nan 8.230 nan 0.000 0.432 224 E N 0.576 120.555 120.200 -0.368 0.000 2.058 224 E HA -0.215 4.135 4.350 0.000 0.000 0.194 224 E C 2.182 178.758 176.600 -0.040 0.000 0.997 224 E CA 1.345 57.712 56.400 -0.054 0.000 0.801 224 E CB -0.231 29.483 29.700 0.023 0.000 0.746 224 E HN 0.326 nan 8.360 nan 0.000 0.450 225 L N -0.701 120.471 121.223 -0.085 0.000 1.989 225 L HA -0.218 4.122 4.340 0.000 0.000 0.211 225 L C 2.442 179.291 176.870 -0.036 0.000 1.071 225 L CA 1.219 56.030 54.840 -0.048 0.000 0.749 225 L CB -0.593 41.426 42.059 -0.066 0.000 0.890 225 L HN 0.099 nan 8.230 nan 0.000 0.431 226 V N 0.124 120.002 119.914 -0.059 0.000 2.282 226 V HA -0.367 3.753 4.120 0.000 0.000 0.249 226 V C 2.562 178.672 176.094 0.027 0.000 1.057 226 V CA 2.226 64.524 62.300 -0.003 0.000 1.032 226 V CB -0.639 31.191 31.823 0.011 0.000 0.645 226 V HN 0.483 nan 8.190 nan 0.000 0.447 227 K N 0.047 120.465 120.400 0.030 0.000 2.103 227 K HA -0.272 4.048 4.320 0.000 0.000 0.207 227 K C 2.215 178.852 176.600 0.062 0.000 1.048 227 K CA 2.107 58.443 56.287 0.080 0.000 0.930 227 K CB -0.154 32.439 32.500 0.156 0.000 0.716 227 K HN 0.627 nan 8.250 nan 0.000 0.444 228 E N -0.130 120.094 120.200 0.040 0.000 2.072 228 E HA -0.170 4.180 4.350 0.000 0.000 0.191 228 E C 1.828 178.438 176.600 0.017 0.000 0.985 228 E CA 0.941 57.355 56.400 0.023 0.000 0.801 228 E CB -0.145 29.560 29.700 0.008 0.000 0.750 228 E HN 0.427 nan 8.360 nan 0.000 0.452 229 A N 1.323 124.154 122.820 0.017 0.000 1.883 229 A HA -0.188 4.133 4.320 0.000 0.000 0.217 229 A C 2.184 179.795 177.584 0.045 0.000 1.186 229 A CA 1.459 53.508 52.037 0.020 0.000 0.624 229 A CB -0.701 18.313 19.000 0.023 0.000 0.822 229 A HN 0.349 nan 8.150 nan 0.000 0.444 230 I N -0.551 120.058 120.570 0.065 0.000 2.127 230 I HA -0.277 3.893 4.170 0.000 0.000 0.241 230 I C 2.343 178.504 176.117 0.073 0.000 1.075 230 I CA 2.138 63.497 61.300 0.100 0.000 1.334 230 I CB -0.448 37.615 38.000 0.103 0.000 1.040 230 I HN 0.432 nan 8.210 nan 0.000 0.405 231 D N 0.665 121.092 120.400 0.045 0.000 2.144 231 D HA -0.227 4.413 4.640 0.000 0.000 0.200 231 D C 2.184 178.471 176.300 -0.023 0.000 0.978 231 D CA 1.222 55.231 54.000 0.015 0.000 0.833 231 D CB 0.060 40.872 40.800 0.020 0.000 0.961 231 D HN 0.056 nan 8.370 nan 0.000 0.470 232 K N -0.643 119.747 120.400 -0.017 0.000 2.288 232 K HA 0.048 4.368 4.320 0.000 0.000 0.201 232 K C 1.677 178.239 176.600 -0.064 0.000 1.048 232 K CA 0.865 57.130 56.287 -0.037 0.000 0.956 232 K CB 0.031 32.515 32.500 -0.025 0.000 0.746 232 K HN 0.140 nan 8.250 nan 0.000 0.461 233 A N -0.016 122.770 122.820 -0.056 0.000 2.169 233 A HA 0.179 4.499 4.320 0.000 0.000 0.212 233 A C 1.196 178.532 177.584 -0.412 0.000 1.153 233 A CA 0.777 52.751 52.037 -0.106 0.000 0.756 233 A CB -0.245 18.806 19.000 0.085 0.000 0.813 233 A HN 0.430 nan 8.150 nan 0.000 0.471 234 G N -2.077 106.532 108.800 -0.318 0.000 2.149 234 G HA2 -0.289 3.671 3.960 0.000 0.000 0.235 234 G HA3 -0.289 3.671 3.960 0.000 0.000 0.235 234 G C 0.059 174.672 174.900 -0.478 0.000 1.018 234 G CA 0.493 45.355 45.100 -0.397 0.000 0.728 234 G HN 0.642 nan 8.290 nan 0.000 0.508 235 Y N -0.473 119.834 120.300 0.013 0.000 2.715 235 Y HA 0.249 4.799 4.550 0.000 0.000 0.255 235 Y C 2.251 178.168 175.900 0.028 0.000 1.139 235 Y CA 0.203 58.314 58.100 0.017 0.000 1.151 235 Y CB 0.521 38.986 38.460 0.009 0.000 1.201 235 Y HN 0.200 nan 8.280 nan 0.000 0.556 236 T N -0.131 114.502 114.554 0.132 0.000 2.721 236 T HA -0.216 4.134 4.350 0.000 0.000 0.268 236 T C 1.202 175.970 174.700 0.113 0.000 1.038 236 T CA 1.765 63.928 62.100 0.105 0.000 1.145 236 T CB -0.062 68.845 68.868 0.066 0.000 0.858 236 T HN 0.299 nan 8.240 nan 0.000 0.459 237 E N 0.163 120.436 120.200 0.121 0.000 2.403 237 E HA 0.296 4.646 4.350 0.000 0.000 0.188 237 E C 1.560 178.253 176.600 0.157 0.000 1.056 237 E CA 0.249 56.724 56.400 0.125 0.000 0.892 237 E CB 0.059 29.822 29.700 0.105 0.000 1.049 237 E HN 0.553 nan 8.360 nan 0.000 0.465 238 K N -0.070 120.419 120.400 0.149 0.000 2.558 238 K HA 0.347 4.667 4.320 0.000 0.000 0.215 238 K C 0.247 176.866 176.600 0.031 0.000 1.298 238 K CA 0.051 56.400 56.287 0.104 0.000 1.008 238 K CB 0.337 32.893 32.500 0.093 0.000 1.073 238 K HN 0.083 nan 8.250 nan 0.000 0.606 239 I N 1.846 122.451 120.570 0.059 0.000 2.466 239 I HA 0.526 4.696 4.170 0.000 0.000 0.289 239 I C -0.240 175.899 176.117 0.036 0.000 1.026 239 I CA -1.561 59.753 61.300 0.023 0.000 1.078 239 I CB 2.263 40.292 38.000 0.047 0.000 1.249 239 I HN 0.086 nan 8.210 nan 0.000 0.429 240 V N 3.997 123.906 119.914 -0.008 0.000 3.096 240 V HA 0.643 4.763 4.120 0.000 0.000 0.319 240 V C -0.320 175.774 176.094 -0.000 0.000 1.103 240 V CA -0.837 61.467 62.300 0.007 0.000 1.016 240 V CB 2.308 34.123 31.823 -0.014 0.000 1.090 240 V HN 0.521 nan 8.190 nan 0.000 0.449 241 I N 1.384 121.971 120.570 0.028 0.000 2.412 241 I HA 0.693 4.863 4.170 0.000 0.000 0.296 241 I C 0.675 176.792 176.117 0.001 0.000 0.987 241 I CA -0.284 61.033 61.300 0.029 0.000 1.180 241 I CB 1.662 39.698 38.000 0.060 0.000 1.340 241 I HN 0.936 nan 8.210 nan 0.000 0.455 242 G N 6.376 115.164 108.800 -0.021 0.000 2.416 242 G HA2 0.757 4.717 3.960 0.000 0.000 0.329 242 G HA3 0.757 4.717 3.960 0.000 0.000 0.329 242 G C -0.868 173.975 174.900 -0.095 0.000 1.173 242 G CA -0.622 44.448 45.100 -0.050 0.000 0.929 242 G HN 0.439 nan 8.290 nan 0.000 0.475 243 M N 1.328 120.840 119.600 -0.146 0.000 2.465 243 M HA 0.331 4.811 4.480 0.000 0.000 0.316 243 M C -1.604 174.544 176.300 -0.252 0.000 1.121 243 M CA -0.767 54.362 55.300 -0.284 0.000 0.934 243 M CB 2.848 35.262 32.600 -0.310 0.000 1.692 243 M HN 0.492 nan 8.290 nan 0.000 0.444 244 D N 2.251 122.474 120.400 -0.293 0.000 2.389 244 D HA 0.307 4.947 4.640 0.000 0.000 0.256 244 D C 0.087 176.266 176.300 -0.202 0.000 1.239 244 D CA -0.337 53.547 54.000 -0.193 0.000 0.925 244 D CB 1.438 42.181 40.800 -0.096 0.000 1.145 244 D HN 0.307 nan 8.370 nan 0.000 0.542 245 V N 2.833 122.627 119.914 -0.202 0.000 2.548 245 V HA 0.038 4.158 4.120 0.000 0.000 0.249 245 V C 1.567 177.695 176.094 0.056 0.000 1.055 245 V CA 1.012 63.267 62.300 -0.074 0.000 1.065 245 V CB -1.006 30.755 31.823 -0.103 0.000 0.681 245 V HN 0.893 nan 8.190 nan 0.000 0.462 246 A N 0.082 122.876 122.820 -0.044 0.000 2.610 246 A HA -0.219 4.101 4.320 0.000 0.000 0.299 246 A C 1.666 179.195 177.584 -0.093 0.000 1.487 246 A CA 0.951 52.968 52.037 -0.034 0.000 0.743 246 A CB -1.621 17.367 19.000 -0.020 0.000 1.070 246 A HN 1.080 nan 8.150 nan 0.000 0.439 247 A N -0.010 122.650 122.820 -0.267 0.000 1.986 247 A HA -0.034 4.286 4.320 0.000 0.000 0.220 247 A C 2.385 179.584 177.584 -0.642 0.000 1.171 247 A CA 2.367 53.929 52.037 -0.791 0.000 0.640 247 A CB -0.776 17.888 19.000 -0.560 0.000 0.811 247 A HN 1.539 nan 8.150 nan 0.000 0.451 248 S N -0.077 115.472 115.700 -0.251 0.000 2.440 248 S HA -0.148 4.322 4.470 0.000 0.000 0.240 248 S C 1.706 176.197 174.600 -0.182 0.000 1.014 248 S CA 1.308 59.413 58.200 -0.157 0.000 0.980 248 S CB -0.257 62.893 63.200 -0.084 0.000 0.775 248 S HN 0.628 nan 8.310 nan 0.000 0.499 249 E N 0.979 121.043 120.200 -0.227 0.000 2.150 249 E HA -0.069 4.281 4.350 0.000 0.000 0.193 249 E C 1.049 177.375 176.600 -0.456 0.000 0.985 249 E CA 0.806 57.079 56.400 -0.212 0.000 0.814 249 E CB -0.168 29.494 29.700 -0.064 0.000 0.752 249 E HN 0.843 nan 8.360 nan 0.000 0.466 250 F N -1.785 117.852 119.950 -0.521 0.000 2.735 250 F HA 0.286 4.813 4.527 0.000 0.000 0.304 250 F C 0.055 175.699 175.800 -0.261 0.000 1.119 250 F CA -1.550 56.070 58.000 -0.633 0.000 1.280 250 F CB -0.830 37.764 39.000 -0.677 0.000 0.994 250 F HN -0.250 nan 8.300 nan 0.000 0.520 251 Y N 3.472 123.490 120.300 -0.471 0.000 2.377 251 Y HA 0.587 5.137 4.550 0.000 0.000 0.330 251 Y C -0.242 175.392 175.900 -0.444 0.000 1.108 251 Y CA -0.722 57.021 58.100 -0.595 0.000 1.308 251 Y CB 0.580 38.749 38.460 -0.485 0.000 1.216 251 Y HN 0.107 nan 8.280 nan 0.000 0.518 252 R N 5.467 125.266 120.500 -1.168 0.000 2.575 252 R HA 0.163 4.503 4.340 0.000 0.000 0.292 252 R C -1.311 174.519 176.300 -0.784 0.000 1.246 252 R CA -0.648 54.952 56.100 -0.834 0.000 0.973 252 R CB 0.871 30.686 30.300 -0.809 0.000 1.187 252 R HN 0.882 nan 8.270 nan 0.000 0.478 253 D N 1.753 121.776 120.400 -0.628 0.000 2.689 253 D HA -0.180 4.460 4.640 0.000 0.000 0.237 253 D C 1.006 177.088 176.300 -0.364 0.000 1.148 253 D CA 1.964 55.767 54.000 -0.328 0.000 0.656 253 D CB -0.961 39.784 40.800 -0.092 0.000 1.050 253 D HN 1.027 nan 8.370 nan 0.000 0.426 254 G N -1.137 107.285 108.800 -0.630 0.000 2.184 254 G HA2 -0.388 3.572 3.960 0.000 0.000 0.264 254 G HA3 -0.388 3.572 3.960 0.000 0.000 0.264 254 G C 0.543 175.255 174.900 -0.314 0.000 0.975 254 G CA 1.096 46.067 45.100 -0.216 0.000 0.642 254 G HN 0.593 nan 8.290 nan 0.000 0.536 255 K N -1.684 118.351 120.400 -0.608 0.000 2.208 255 K HA 0.776 5.096 4.320 0.000 0.000 0.240 255 K C -1.097 175.033 176.600 -0.783 0.000 1.088 255 K CA -0.987 55.062 56.287 -0.397 0.000 0.902 255 K CB 1.246 33.689 32.500 -0.095 0.000 1.355 255 K HN 0.072 nan 8.250 nan 0.000 0.526 256 Y N -0.212 119.973 120.300 -0.192 0.000 2.492 256 Y HA 0.224 4.774 4.550 0.000 0.000 0.346 256 Y C -1.015 174.847 175.900 -0.064 0.000 0.997 256 Y CA -0.930 57.118 58.100 -0.085 0.000 1.025 256 Y CB 2.014 40.555 38.460 0.136 0.000 1.263 256 Y HN 0.390 nan 8.280 nan 0.000 0.454 257 D N 3.243 123.738 120.400 0.159 0.000 2.453 257 D HA 0.288 4.928 4.640 0.000 0.000 0.238 257 D C -0.231 176.201 176.300 0.220 0.000 1.088 257 D CA -0.159 53.935 54.000 0.157 0.000 0.854 257 D CB 1.173 42.025 40.800 0.087 0.000 1.076 257 D HN 0.651 nan 8.370 nan 0.000 0.533 258 L N 2.690 123.971 121.223 0.097 0.000 2.682 258 L HA 0.176 4.516 4.340 0.000 0.000 0.240 258 L C 0.785 177.667 176.870 0.021 0.000 1.178 258 L CA 0.314 55.110 54.840 -0.073 0.000 0.970 258 L CB 0.130 42.146 42.059 -0.072 0.000 1.179 258 L HN 0.273 nan 8.230 nan 0.000 0.435 259 D N -0.843 119.630 120.400 0.122 0.000 2.881 259 D HA -0.014 4.626 4.640 0.000 0.000 0.325 259 D C 1.179 177.515 176.300 0.059 0.000 1.621 259 D CA -0.285 53.738 54.000 0.039 0.000 0.785 259 D CB 0.205 41.036 40.800 0.053 0.000 1.233 259 D HN 0.241 nan 8.370 nan 0.000 0.447 260 F N 0.450 120.421 119.950 0.035 0.000 2.641 260 F HA 0.225 4.752 4.527 0.000 0.000 0.298 260 F C 1.096 176.934 175.800 0.062 0.000 1.146 260 F CA 0.403 58.448 58.000 0.075 0.000 1.464 260 F CB -0.105 38.956 39.000 0.103 0.000 1.101 260 F HN -0.195 nan 8.300 nan 0.000 0.585 261 K N 1.426 121.425 120.400 -0.668 0.000 2.827 261 K HA 0.416 4.737 4.320 0.000 0.000 0.222 261 K C -0.047 176.430 176.600 -0.205 0.000 1.114 261 K CA 0.441 56.429 56.287 -0.499 0.000 1.206 261 K CB -0.125 32.007 32.500 -0.613 0.000 1.035 261 K HN 0.432 nan 8.250 nan 0.000 0.464 262 S N 1.868 117.508 115.700 -0.101 0.000 2.652 262 S HA 0.343 4.813 4.470 0.000 0.000 0.273 262 S C -2.744 171.863 174.600 0.013 0.000 1.172 262 S CA -1.363 56.814 58.200 -0.038 0.000 1.009 262 S CB 0.586 63.765 63.200 -0.036 0.000 1.094 262 S HN -0.142 nan 8.310 nan 0.000 0.471 263 P HA -0.100 nan 4.420 nan 0.000 0.247 263 P C 0.191 177.525 177.300 0.057 0.000 1.073 263 P CA 0.969 64.090 63.100 0.036 0.000 0.773 263 P CB -0.392 31.320 31.700 0.021 0.000 0.653 264 T N 2.624 117.229 114.554 0.085 0.000 2.658 264 T HA -0.075 4.275 4.350 0.000 0.000 0.252 264 T C 0.463 175.198 174.700 0.059 0.000 1.021 264 T CA 0.603 62.773 62.100 0.116 0.000 1.169 264 T CB -0.177 68.761 68.868 0.116 0.000 1.015 264 T HN 0.455 nan 8.240 nan 0.000 0.489 265 D N 3.466 123.899 120.400 0.055 0.000 2.621 265 D HA 0.338 4.978 4.640 0.000 0.000 0.274 265 D C -2.043 174.133 176.300 -0.205 0.000 1.215 265 D CA -2.189 51.784 54.000 -0.044 0.000 0.810 265 D CB 0.879 41.675 40.800 -0.006 0.000 1.248 265 D HN 0.086 nan 8.370 nan 0.000 0.517 266 P HA -0.160 nan 4.420 nan 0.000 0.228 266 P C 0.953 177.765 177.300 -0.813 0.000 1.143 266 P CA 0.970 63.242 63.100 -1.380 0.000 0.771 266 P CB 0.028 31.202 31.700 -0.876 0.000 0.764 267 S N -1.043 114.442 115.700 -0.358 0.000 2.603 267 S HA -0.038 4.432 4.470 0.000 0.000 0.220 267 S C 1.622 176.175 174.600 -0.080 0.000 0.967 267 S CA -0.053 58.041 58.200 -0.177 0.000 0.920 267 S CB -0.612 62.527 63.200 -0.102 0.000 0.773 267 S HN 0.342 nan 8.310 nan 0.000 0.529 268 R N -0.347 120.131 120.500 -0.037 0.000 2.335 268 R HA 0.230 4.570 4.340 0.000 0.000 0.210 268 R C -0.116 176.323 176.300 0.233 0.000 0.892 268 R CA -0.548 55.609 56.100 0.096 0.000 1.048 268 R CB -0.546 29.825 30.300 0.118 0.000 1.067 268 R HN 0.436 nan 8.270 nan 0.000 0.524 269 Y N 2.874 123.199 120.300 0.042 0.000 2.993 269 Y HA -0.055 4.495 4.550 0.000 0.000 0.340 269 Y C 1.065 177.001 175.900 0.060 0.000 1.273 269 Y CA -0.482 57.649 58.100 0.053 0.000 1.545 269 Y CB 0.317 38.783 38.460 0.010 0.000 1.275 269 Y HN 0.128 nan 8.280 nan 0.000 0.617 270 I N -0.224 120.489 120.570 0.238 0.000 2.740 270 I HA 0.559 4.729 4.170 0.000 0.000 0.303 270 I C -0.043 176.193 176.117 0.198 0.000 1.044 270 I CA -1.012 60.389 61.300 0.168 0.000 1.064 270 I CB 2.182 40.251 38.000 0.114 0.000 1.249 270 I HN 0.470 nan 8.210 nan 0.000 0.433 271 T N 0.834 115.476 114.554 0.146 0.000 2.849 271 T HA 0.329 4.679 4.350 0.000 0.000 0.284 271 T C 1.282 176.095 174.700 0.188 0.000 1.004 271 T CA -0.065 62.134 62.100 0.166 0.000 1.021 271 T CB 1.309 70.234 68.868 0.095 0.000 1.013 271 T HN 0.896 nan 8.240 nan 0.000 0.527 272 G N 0.364 109.305 108.800 0.234 0.000 2.442 272 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 272 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 272 G C 1.104 176.009 174.900 0.009 0.000 1.141 272 G CA 0.862 46.053 45.100 0.151 0.000 0.763 272 G HN 0.793 nan 8.290 nan 0.000 0.554 273 D N 0.092 120.492 120.400 -0.001 0.000 2.117 273 D HA -0.053 4.587 4.640 0.000 0.000 0.197 273 D C 2.752 179.028 176.300 -0.039 0.000 0.987 273 D CA 0.851 54.841 54.000 -0.017 0.000 0.829 273 D CB -0.137 40.665 40.800 0.004 0.000 0.961 273 D HN 0.385 nan 8.370 nan 0.000 0.460 274 Q N -0.544 119.237 119.800 -0.032 0.000 2.124 274 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 274 Q C 1.993 177.886 176.000 -0.179 0.000 0.977 274 Q CA 0.557 56.320 55.803 -0.066 0.000 0.850 274 Q CB -0.050 28.675 28.738 -0.020 0.000 0.901 274 Q HN 0.233 nan 8.270 nan 0.000 0.429 275 L N 0.281 121.364 121.223 -0.232 0.000 2.027 275 L HA -0.011 4.330 4.340 0.000 0.000 0.206 275 L C 2.126 178.469 176.870 -0.880 0.000 1.074 275 L CA 2.191 56.709 54.840 -0.537 0.000 0.745 275 L CB -1.075 40.657 42.059 -0.544 0.000 0.898 275 L HN 0.157 nan 8.230 nan 0.000 0.433 276 G N -1.107 107.395 108.800 -0.498 0.000 2.450 276 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 276 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 276 G C 1.582 176.377 174.900 -0.175 0.000 1.130 276 G CA 0.816 45.675 45.100 -0.402 0.000 0.760 276 G HN 0.633 nan 8.290 nan 0.000 0.557 277 A N 0.399 123.122 122.820 -0.162 0.000 1.930 277 A HA 0.095 4.415 4.320 0.000 0.000 0.217 277 A C 2.323 179.799 177.584 -0.180 0.000 1.175 277 A CA 1.561 53.548 52.037 -0.085 0.000 0.627 277 A CB -0.386 18.572 19.000 -0.070 0.000 0.815 277 A HN 0.431 nan 8.150 nan 0.000 0.443 278 L N -1.273 119.721 121.223 -0.382 0.000 2.046 278 L HA -0.161 4.180 4.340 0.000 0.000 0.208 278 L C 2.316 178.758 176.870 -0.713 0.000 1.077 278 L CA 1.936 56.433 54.840 -0.572 0.000 0.747 278 L CB -0.773 40.869 42.059 -0.694 0.000 0.896 278 L HN 0.459 nan 8.230 nan 0.000 0.432 279 Y N -0.063 119.939 120.300 -0.497 0.000 2.128 279 Y HA -0.254 4.296 4.550 0.000 0.000 0.284 279 Y C 2.741 178.650 175.900 0.014 0.000 1.154 279 Y CA 1.228 59.163 58.100 -0.274 0.000 1.149 279 Y CB -1.233 37.137 38.460 -0.149 0.000 0.976 279 Y HN 0.298 nan 8.280 nan 0.000 0.505 280 Q N 0.382 120.337 119.800 0.258 0.000 2.112 280 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 280 Q C 1.748 177.840 176.000 0.152 0.000 0.987 280 Q CA 1.759 57.689 55.803 0.211 0.000 0.858 280 Q CB -0.614 28.220 28.738 0.160 0.000 0.905 280 Q HN 0.562 nan 8.270 nan 0.000 0.420 281 D N -0.081 120.370 120.400 0.085 0.000 2.097 281 D HA -0.106 4.534 4.640 0.000 0.000 0.195 281 D C 1.979 178.484 176.300 0.341 0.000 0.989 281 D CA 0.772 54.860 54.000 0.146 0.000 0.827 281 D CB -0.494 40.371 40.800 0.110 0.000 0.966 281 D HN 0.302 nan 8.370 nan 0.000 0.456 282 F N 0.853 120.944 119.950 0.234 0.000 2.120 282 F HA -0.192 4.336 4.527 0.000 0.000 0.300 282 F C 2.520 178.485 175.800 0.275 0.000 1.095 282 F CA 0.208 58.413 58.000 0.343 0.000 1.249 282 F CB -0.160 39.023 39.000 0.305 0.000 0.995 282 F HN -0.144 nan 8.300 nan 0.000 0.480 283 V N -0.052 120.095 119.914 0.388 0.000 2.626 283 V HA -0.243 3.878 4.120 0.000 0.000 0.252 283 V C 2.182 178.376 176.094 0.166 0.000 1.067 283 V CA 1.646 64.091 62.300 0.242 0.000 1.081 283 V CB -0.555 31.374 31.823 0.176 0.000 0.686 283 V HN 0.176 nan 8.190 nan 0.000 0.468 284 R N 1.001 121.590 120.500 0.148 0.000 2.062 284 R HA -0.065 4.275 4.340 0.000 0.000 0.226 284 R C 1.731 178.039 176.300 0.013 0.000 1.125 284 R CA 1.785 57.929 56.100 0.074 0.000 0.966 284 R CB -0.559 29.779 30.300 0.063 0.000 0.861 284 R HN 0.473 nan 8.270 nan 0.000 0.433 285 D N -1.229 119.145 120.400 -0.044 0.000 2.333 285 D HA -0.003 4.637 4.640 0.000 0.000 0.208 285 D C -0.193 175.787 176.300 -0.534 0.000 0.984 285 D CA 0.779 54.582 54.000 -0.328 0.000 0.873 285 D CB 0.220 40.703 40.800 -0.529 0.000 0.935 285 D HN 0.158 nan 8.370 nan 0.000 0.521 286 Y N -0.548 119.812 120.300 0.099 0.000 2.602 286 Y HA 0.327 4.877 4.550 0.000 0.000 0.342 286 Y C -1.893 174.053 175.900 0.076 0.000 1.029 286 Y CA -2.593 55.550 58.100 0.070 0.000 1.080 286 Y CB 1.268 39.755 38.460 0.045 0.000 1.284 286 Y HN -0.295 nan 8.280 nan 0.000 0.485 287 P HA 0.064 nan 4.420 nan 0.000 0.237 287 P C -0.659 176.725 177.300 0.141 0.000 1.723 287 P CA 0.303 63.497 63.100 0.157 0.000 0.882 287 P CB -0.383 31.395 31.700 0.130 0.000 1.810 288 V N 1.877 121.890 119.914 0.167 0.000 2.455 288 V HA 0.021 4.141 4.120 0.000 0.000 0.273 288 V C 1.761 177.919 176.094 0.107 0.000 1.045 288 V CA 0.202 62.579 62.300 0.128 0.000 0.976 288 V CB 1.309 33.232 31.823 0.167 0.000 0.993 288 V HN 0.188 nan 8.190 nan 0.000 0.475 289 V N 1.501 121.469 119.914 0.090 0.000 3.432 289 V HA 0.506 4.626 4.120 0.000 0.000 0.298 289 V C 0.385 176.544 176.094 0.109 0.000 1.464 289 V CA 0.352 62.721 62.300 0.115 0.000 1.046 289 V CB 0.600 32.532 31.823 0.182 0.000 0.887 289 V HN 0.709 nan 8.190 nan 0.000 0.441 290 S N 0.180 115.915 115.700 0.058 0.000 2.562 290 S HA 0.755 5.226 4.470 0.000 0.000 0.274 290 S C -1.380 173.191 174.600 -0.047 0.000 1.160 290 S CA -0.474 57.742 58.200 0.027 0.000 0.933 290 S CB 1.596 64.847 63.200 0.084 0.000 1.100 290 S HN 0.349 nan 8.310 nan 0.000 0.468 291 I N 3.549 124.063 120.570 -0.093 0.000 2.447 291 I HA 0.436 4.606 4.170 0.000 0.000 0.287 291 I C -0.212 175.783 176.117 -0.203 0.000 1.023 291 I CA -0.546 60.635 61.300 -0.200 0.000 1.083 291 I CB 1.973 39.784 38.000 -0.316 0.000 1.245 291 I HN 0.685 nan 8.210 nan 0.000 0.434 292 E N 5.821 125.903 120.200 -0.195 0.000 2.204 292 E HA 0.168 4.518 4.350 0.000 0.000 0.276 292 E C -0.758 175.732 176.600 -0.183 0.000 0.974 292 E CA -0.443 55.885 56.400 -0.119 0.000 0.815 292 E CB 0.939 30.605 29.700 -0.056 0.000 1.119 292 E HN 0.513 nan 8.360 nan 0.000 0.393 293 D N 4.290 124.660 120.400 -0.049 0.000 2.740 293 D HA -0.149 4.491 4.640 0.000 0.000 0.231 293 D C -1.754 174.247 176.300 -0.499 0.000 1.194 293 D CA 0.590 54.553 54.000 -0.062 0.000 0.673 293 D CB -0.402 40.433 40.800 0.058 0.000 0.995 293 D HN 0.482 nan 8.370 nan 0.000 0.411 294 P HA -0.113 nan 4.420 nan 0.000 0.223 294 P C 0.287 176.645 177.300 -1.571 0.000 1.151 294 P CA 0.979 63.294 63.100 -1.309 0.000 0.787 294 P CB 0.278 31.019 31.700 -1.598 0.000 0.788 295 F N -0.837 118.631 119.950 -0.804 0.000 2.664 295 F HA 0.374 4.901 4.527 0.000 0.000 0.329 295 F C 0.555 176.381 175.800 0.044 0.000 1.090 295 F CA -1.427 56.307 58.000 -0.443 0.000 0.978 295 F CB -0.062 38.623 39.000 -0.525 0.000 1.378 295 F HN -0.355 nan 8.300 nan 0.000 0.495 296 D N 0.590 121.222 120.400 0.386 0.000 2.419 296 D HA 0.033 4.673 4.640 0.000 0.000 0.236 296 D C 1.110 177.468 176.300 0.097 0.000 1.165 296 D CA 0.257 54.307 54.000 0.083 0.000 0.882 296 D CB 0.847 41.402 40.800 -0.408 0.000 1.201 296 D HN 0.626 nan 8.370 nan 0.000 0.443 297 Q N 1.282 121.039 119.800 -0.072 0.000 2.376 297 Q HA -0.188 4.152 4.340 0.000 0.000 0.211 297 Q C 0.042 175.759 176.000 -0.471 0.000 0.986 297 Q CA 1.235 56.903 55.803 -0.226 0.000 0.886 297 Q CB 0.115 28.789 28.738 -0.107 0.000 0.927 297 Q HN 0.462 nan 8.270 nan 0.000 0.457 298 D N 0.235 120.422 120.400 -0.356 0.000 2.479 298 D HA 0.042 4.682 4.640 0.000 0.000 0.218 298 D C -0.429 175.727 176.300 -0.240 0.000 1.177 298 D CA 0.025 53.831 54.000 -0.325 0.000 0.830 298 D CB 0.363 41.142 40.800 -0.035 0.000 1.014 298 D HN 0.138 nan 8.370 nan 0.000 0.503 299 D N -0.184 120.094 120.400 -0.204 0.000 3.134 299 D HA 0.016 4.657 4.640 0.000 0.000 0.248 299 D C 1.025 177.407 176.300 0.136 0.000 1.273 299 D CA -0.495 53.531 54.000 0.043 0.000 0.904 299 D CB -0.322 40.583 40.800 0.176 0.000 1.089 299 D HN 0.100 nan 8.370 nan 0.000 0.478 300 W N 1.398 122.754 121.300 0.094 0.000 2.305 300 W HA -0.295 4.365 4.660 0.000 0.000 0.308 300 W C 2.471 179.053 176.519 0.104 0.000 1.226 300 W CA 1.318 58.706 57.345 0.071 0.000 1.253 300 W CB -0.638 28.815 29.460 -0.012 0.000 1.146 300 W HN 0.294 nan 8.180 nan 0.000 0.507 301 A N 0.480 123.461 122.820 0.267 0.000 1.908 301 A HA -0.130 4.190 4.320 0.000 0.000 0.218 301 A C 2.115 179.720 177.584 0.036 0.000 1.181 301 A CA 2.765 54.886 52.037 0.139 0.000 0.627 301 A CB -1.329 17.725 19.000 0.090 0.000 0.818 301 A HN 0.249 nan 8.150 nan 0.000 0.445 302 A N -1.724 121.032 122.820 -0.106 0.000 1.930 302 A HA -0.054 4.266 4.320 0.000 0.000 0.217 302 A C 1.927 179.214 177.584 -0.495 0.000 1.175 302 A CA 1.300 52.994 52.037 -0.571 0.000 0.627 302 A CB -0.777 17.506 19.000 -1.194 0.000 0.815 302 A HN 0.706 nan 8.150 nan 0.000 0.443 303 W N 0.680 121.834 121.300 -0.243 0.000 2.353 303 W HA -0.127 4.533 4.660 0.000 0.000 0.319 303 W C 2.879 179.470 176.519 0.120 0.000 1.207 303 W CA 1.891 59.280 57.345 0.074 0.000 1.291 303 W CB -0.792 28.704 29.460 0.059 0.000 1.159 303 W HN 0.261 nan 8.180 nan 0.000 0.478 304 S N -0.024 115.893 115.700 0.362 0.000 2.370 304 S HA -0.258 4.213 4.470 0.000 0.000 0.226 304 S C 1.780 176.482 174.600 0.171 0.000 1.033 304 S CA 1.767 60.118 58.200 0.252 0.000 1.011 304 S CB -0.509 62.823 63.200 0.220 0.000 0.852 304 S HN 0.267 nan 8.310 nan 0.000 0.457 305 K N 0.056 120.534 120.400 0.130 0.000 2.026 305 K HA -0.107 4.213 4.320 0.000 0.000 0.208 305 K C 1.952 178.646 176.600 0.157 0.000 1.048 305 K CA 1.195 57.542 56.287 0.101 0.000 0.929 305 K CB -0.262 32.267 32.500 0.049 0.000 0.713 305 K HN 0.290 nan 8.250 nan 0.000 0.439 306 F N 1.932 121.891 119.950 0.016 0.000 2.075 306 F HA -0.174 4.354 4.527 0.000 0.000 0.297 306 F C 2.194 178.042 175.800 0.081 0.000 1.113 306 F CA 1.793 59.845 58.000 0.087 0.000 1.218 306 F CB -0.804 38.338 39.000 0.237 0.000 0.984 306 F HN 0.007 nan 8.300 nan 0.000 0.472 307 T N 0.309 114.929 114.554 0.110 0.000 2.778 307 T HA -0.204 4.146 4.350 0.000 0.000 0.269 307 T C 2.000 176.666 174.700 -0.055 0.000 1.050 307 T CA 1.394 63.488 62.100 -0.010 0.000 1.137 307 T CB -0.706 68.227 68.868 0.108 0.000 0.860 307 T HN 0.336 nan 8.240 nan 0.000 0.468 308 A N 1.148 123.966 122.820 -0.002 0.000 2.169 308 A HA 0.091 4.412 4.320 0.000 0.000 0.212 308 A C 1.819 179.379 177.584 -0.040 0.000 1.153 308 A CA 0.529 52.562 52.037 -0.006 0.000 0.756 308 A CB -0.016 19.003 19.000 0.032 0.000 0.813 308 A HN 0.331 nan 8.150 nan 0.000 0.471 309 N N -0.220 118.427 118.700 -0.088 0.000 2.204 309 N HA 0.180 4.920 4.740 0.000 0.000 0.219 309 N C -0.192 175.209 175.510 -0.181 0.000 1.151 309 N CA 0.812 53.806 53.050 -0.093 0.000 0.867 309 N CB 1.231 39.704 38.487 -0.025 0.000 1.043 309 N HN 0.425 nan 8.380 nan 0.000 0.516 310 V N -4.786 114.971 119.914 -0.261 0.000 3.181 310 V HA 0.875 4.995 4.120 0.000 0.000 0.308 310 V C 0.705 176.693 176.094 -0.177 0.000 1.214 310 V CA -0.819 61.318 62.300 -0.273 0.000 1.053 310 V CB 1.477 32.986 31.823 -0.523 0.000 1.069 310 V HN -0.139 nan 8.190 nan 0.000 0.441 311 G N 0.428 109.151 108.800 -0.127 0.000 3.377 311 G HA2 0.370 4.331 3.960 0.000 0.000 0.257 311 G HA3 0.370 4.331 3.960 0.000 0.000 0.257 311 G C 0.348 175.202 174.900 -0.077 0.000 1.038 311 G CA 0.468 45.517 45.100 -0.085 0.000 0.809 311 G HN 1.073 nan 8.290 nan 0.000 0.526 312 I N -2.645 117.869 120.570 -0.094 0.000 3.244 312 I HA 0.573 4.743 4.170 0.000 0.000 0.314 312 I C 0.149 176.219 176.117 -0.079 0.000 1.043 312 I CA -1.156 60.110 61.300 -0.057 0.000 1.099 312 I CB 0.958 38.940 38.000 -0.030 0.000 1.449 312 I HN -0.063 nan 8.210 nan 0.000 0.625 313 Q N 2.118 121.889 119.800 -0.048 0.000 2.304 313 Q HA 0.353 4.693 4.340 0.000 0.000 0.260 313 Q C -1.312 174.644 176.000 -0.072 0.000 0.965 313 Q CA -0.471 55.288 55.803 -0.072 0.000 0.898 313 Q CB 1.006 29.723 28.738 -0.035 0.000 1.196 313 Q HN 0.570 nan 8.270 nan 0.000 0.402 314 I N 5.527 126.038 120.570 -0.098 0.000 2.390 314 I HA 0.237 4.407 4.170 0.000 0.000 0.283 314 I C -0.647 175.438 176.117 -0.054 0.000 1.016 314 I CA -0.628 60.636 61.300 -0.059 0.000 1.151 314 I CB 1.203 39.201 38.000 -0.002 0.000 1.293 314 I HN 0.442 nan 8.210 nan 0.000 0.458 315 V N 5.382 125.287 119.914 -0.015 0.000 2.432 315 V HA 0.551 4.671 4.120 0.000 0.000 0.275 315 V C 0.893 177.087 176.094 0.167 0.000 1.043 315 V CA -0.558 61.750 62.300 0.012 0.000 0.925 315 V CB 1.423 33.247 31.823 0.001 0.000 0.985 315 V HN 0.868 nan 8.190 nan 0.000 0.466 316 G N 2.147 110.997 108.800 0.083 0.000 2.322 316 G HA2 0.458 4.418 3.960 0.000 0.000 0.309 316 G HA3 0.458 4.418 3.960 0.000 0.000 0.309 316 G C -0.165 174.764 174.900 0.047 0.000 1.121 316 G CA -0.099 45.037 45.100 0.059 0.000 0.886 316 G HN 0.721 nan 8.290 nan 0.000 0.447 317 D N 1.139 121.579 120.400 0.066 0.000 3.074 317 D HA -0.019 4.621 4.640 0.000 0.000 0.227 317 D C 1.352 177.660 176.300 0.014 0.000 1.553 317 D CA 0.053 54.083 54.000 0.049 0.000 1.347 317 D CB 0.048 40.887 40.800 0.065 0.000 1.021 317 D HN 0.214 nan 8.370 nan 0.000 0.260 318 D N -0.036 120.378 120.400 0.024 0.000 2.351 318 D HA -0.059 4.581 4.640 0.000 0.000 0.216 318 D C 1.774 178.025 176.300 -0.081 0.000 0.968 318 D CA 0.291 54.295 54.000 0.006 0.000 0.899 318 D CB 0.120 40.932 40.800 0.020 0.000 0.907 318 D HN 0.120 nan 8.370 nan 0.000 0.514 319 L N -0.104 120.996 121.223 -0.205 0.000 2.068 319 L HA -0.036 4.304 4.340 0.000 0.000 0.204 319 L C 2.084 178.735 176.870 -0.365 0.000 1.076 319 L CA 1.663 56.191 54.840 -0.521 0.000 0.753 319 L CB -0.598 40.801 42.059 -1.099 0.000 0.910 319 L HN 0.099 nan 8.230 nan 0.000 0.439 320 T N -3.562 110.875 114.554 -0.194 0.000 3.014 320 T HA 0.097 4.447 4.350 0.000 0.000 0.250 320 T C 0.977 175.665 174.700 -0.021 0.000 1.060 320 T CA 0.407 62.469 62.100 -0.062 0.000 1.040 320 T CB -0.670 68.236 68.868 0.063 0.000 0.971 320 T HN 0.543 nan 8.240 nan 0.000 0.497 321 V N 0.872 120.783 119.914 -0.005 0.000 5.176 321 V HA -0.265 3.855 4.120 0.000 0.000 0.252 321 V C 0.376 176.493 176.094 0.038 0.000 0.665 321 V CA 0.789 63.109 62.300 0.034 0.000 0.654 321 V CB -3.497 28.368 31.823 0.069 0.000 0.440 321 V HN 0.740 nan 8.190 nan 0.000 0.806 322 T N -1.077 113.503 114.554 0.043 0.000 3.760 322 T HA -0.310 4.040 4.350 0.000 0.000 0.366 322 T C 0.288 175.003 174.700 0.025 0.000 0.761 322 T CA 1.667 63.793 62.100 0.043 0.000 1.887 322 T CB -1.796 67.099 68.868 0.044 0.000 1.811 322 T HN 1.265 nan 8.240 nan 0.000 0.749 323 N N 0.465 119.174 118.700 0.014 0.000 2.443 323 N HA 0.266 5.006 4.740 0.000 0.000 0.269 323 N C -2.061 173.434 175.510 -0.025 0.000 0.985 323 N CA -2.479 50.571 53.050 -0.001 0.000 0.921 323 N CB 1.983 40.472 38.487 0.003 0.000 1.195 323 N HN -0.127 nan 8.380 nan 0.000 0.492 324 P HA -0.218 nan 4.420 nan 0.000 0.216 324 P C 0.739 177.994 177.300 -0.075 0.000 1.167 324 P CA 1.818 64.881 63.100 -0.062 0.000 0.914 324 P CB 0.327 31.994 31.700 -0.054 0.000 0.793 325 K N -0.722 119.642 120.400 -0.061 0.000 1.987 325 K HA -0.178 4.142 4.320 0.000 0.000 0.216 325 K C 2.258 178.810 176.600 -0.080 0.000 1.051 325 K CA 1.514 57.759 56.287 -0.071 0.000 0.942 325 K CB -0.417 32.051 32.500 -0.054 0.000 0.722 325 K HN -0.050 nan 8.250 nan 0.000 0.444 326 R N 0.775 121.232 120.500 -0.072 0.000 2.117 326 R HA -0.141 4.199 4.340 0.000 0.000 0.243 326 R C 2.290 178.597 176.300 0.011 0.000 1.143 326 R CA 1.444 57.513 56.100 -0.052 0.000 0.968 326 R CB -0.788 29.453 30.300 -0.099 0.000 0.863 326 R HN 0.366 nan 8.270 nan 0.000 0.444 327 I N 0.861 121.413 120.570 -0.031 0.000 2.315 327 I HA -0.206 3.964 4.170 0.000 0.000 0.248 327 I C 2.306 178.321 176.117 -0.170 0.000 1.117 327 I CA 1.014 62.270 61.300 -0.073 0.000 1.404 327 I CB -0.275 37.635 38.000 -0.150 0.000 1.071 327 I HN 0.089 nan 8.210 nan 0.000 0.419 328 E N 0.787 120.894 120.200 -0.155 0.000 2.058 328 E HA -0.263 4.087 4.350 0.000 0.000 0.194 328 E C 2.216 178.736 176.600 -0.133 0.000 0.997 328 E CA 1.188 57.488 56.400 -0.167 0.000 0.801 328 E CB -0.321 29.296 29.700 -0.138 0.000 0.746 328 E HN 0.436 nan 8.360 nan 0.000 0.450 329 R N 0.464 120.889 120.500 -0.125 0.000 2.096 329 R HA -0.087 4.253 4.340 0.000 0.000 0.235 329 R C 2.228 178.495 176.300 -0.054 0.000 1.127 329 R CA 1.269 57.249 56.100 -0.200 0.000 0.968 329 R CB -0.122 29.930 30.300 -0.414 0.000 0.861 329 R HN 0.119 nan 8.270 nan 0.000 0.440 330 A N 0.252 123.186 122.820 0.190 0.000 1.902 330 A HA -0.094 4.226 4.320 0.000 0.000 0.217 330 A C 2.243 180.066 177.584 0.399 0.000 1.181 330 A CA 1.496 53.802 52.037 0.448 0.000 0.623 330 A CB -0.574 18.757 19.000 0.552 0.000 0.818 330 A HN 0.212 nan 8.150 nan 0.000 0.443 331 V N 0.193 120.210 119.914 0.171 0.000 2.233 331 V HA -0.253 3.868 4.120 0.000 0.000 0.247 331 V C 2.695 178.838 176.094 0.082 0.000 1.050 331 V CA 2.280 64.614 62.300 0.056 0.000 1.010 331 V CB -0.693 30.940 31.823 -0.317 0.000 0.637 331 V HN 0.625 nan 8.190 nan 0.000 0.444 332 E N 0.232 120.430 120.200 -0.004 0.000 2.118 332 E HA -0.232 4.118 4.350 0.000 0.000 0.195 332 E C 2.006 178.619 176.600 0.021 0.000 0.992 332 E CA 1.548 57.938 56.400 -0.017 0.000 0.804 332 E CB -0.082 29.574 29.700 -0.072 0.000 0.741 332 E HN 0.715 nan 8.360 nan 0.000 0.458 333 E N 0.047 120.276 120.200 0.048 0.000 2.479 333 E HA 0.025 4.375 4.350 0.000 0.000 0.193 333 E C -0.238 176.464 176.600 0.169 0.000 1.049 333 E CA -0.123 56.327 56.400 0.083 0.000 0.870 333 E CB 0.152 29.891 29.700 0.064 0.000 0.944 333 E HN 0.124 nan 8.360 nan 0.000 0.492 334 K N -0.401 120.123 120.400 0.207 0.000 3.077 334 K HA -0.274 4.046 4.320 0.000 0.000 0.264 334 K C 0.834 177.593 176.600 0.265 0.000 1.008 334 K CA 0.174 56.606 56.287 0.242 0.000 0.740 334 K CB -1.369 31.229 32.500 0.164 0.000 1.273 334 K HN 0.256 nan 8.250 nan 0.000 0.477 335 A N -0.346 122.674 122.820 0.333 0.000 1.930 335 A HA -0.065 4.255 4.320 0.000 0.000 0.217 335 A C 1.188 178.982 177.584 0.350 0.000 1.175 335 A CA 1.427 53.676 52.037 0.353 0.000 0.627 335 A CB -0.303 18.871 19.000 0.291 0.000 0.815 335 A HN 0.835 nan 8.150 nan 0.000 0.443 336 C N -3.940 115.452 119.300 0.153 0.000 3.336 336 C HA 0.721 5.181 4.460 0.000 0.000 0.339 336 C C -0.116 174.531 174.990 -0.572 0.000 1.468 336 C CA -0.251 58.719 59.018 -0.079 0.000 1.287 336 C CB 1.242 28.934 27.740 -0.080 0.000 1.682 336 C HN 0.504 nan 8.230 nan 0.000 0.451 337 N N -1.021 117.250 118.700 -0.715 0.000 2.160 337 N HA 0.309 5.049 4.740 0.000 0.000 0.226 337 N C -0.568 174.378 175.510 -0.941 0.000 1.256 337 N CA 0.054 52.543 53.050 -0.935 0.000 0.890 337 N CB 0.430 38.706 38.487 -0.351 0.000 1.116 337 N HN 1.019 nan 8.380 nan 0.000 0.517 338 C N 0.567 119.349 119.300 -0.862 0.000 2.782 338 C HA 0.735 5.195 4.460 0.000 0.000 0.328 338 C C -1.580 173.248 174.990 -0.271 0.000 1.145 338 C CA -1.189 57.598 59.018 -0.385 0.000 1.358 338 C CB 0.389 28.022 27.740 -0.179 0.000 1.841 338 C HN 0.418 nan 8.230 nan 0.000 0.477 339 L N 5.528 126.788 121.223 0.062 0.000 2.296 339 L HA 0.735 5.075 4.340 0.000 0.000 0.286 339 L C -0.735 176.203 176.870 0.114 0.000 1.023 339 L CA -0.262 54.691 54.840 0.188 0.000 0.812 339 L CB 1.384 43.697 42.059 0.423 0.000 1.223 339 L HN 0.742 nan 8.230 nan 0.000 0.421 340 L N 5.338 126.614 121.223 0.088 0.000 2.313 340 L HA 0.389 4.729 4.340 0.000 0.000 0.282 340 L C -0.790 176.129 176.870 0.082 0.000 1.092 340 L CA 0.129 55.014 54.840 0.074 0.000 0.831 340 L CB 0.972 43.071 42.059 0.067 0.000 1.159 340 L HN 0.704 nan 8.230 nan 0.000 0.442 341 L N 6.273 127.542 121.223 0.076 0.000 2.259 341 L HA 0.397 4.737 4.340 0.000 0.000 0.288 341 L C -0.524 176.388 176.870 0.071 0.000 1.051 341 L CA 0.151 55.035 54.840 0.073 0.000 0.824 341 L CB 0.173 42.275 42.059 0.071 0.000 1.206 341 L HN 0.539 nan 8.230 nan 0.000 0.429 342 K N 4.201 124.640 120.400 0.066 0.000 2.449 342 K HA 0.228 4.548 4.320 0.000 0.000 0.257 342 K C 1.076 177.703 176.600 0.046 0.000 0.989 342 K CA -0.350 55.974 56.287 0.062 0.000 0.916 342 K CB 1.678 34.215 32.500 0.061 0.000 1.136 342 K HN 0.565 nan 8.250 nan 0.000 0.439 343 V N 0.439 120.380 119.914 0.045 0.000 2.332 343 V HA -0.318 3.803 4.120 0.000 0.000 0.248 343 V C 1.799 177.889 176.094 -0.006 0.000 1.055 343 V CA 2.025 64.337 62.300 0.019 0.000 1.038 343 V CB -0.587 31.239 31.823 0.006 0.000 0.651 343 V HN 0.838 nan 8.190 nan 0.000 0.450 344 N N 0.418 119.115 118.700 -0.005 0.000 2.459 344 N HA -0.198 4.543 4.740 0.000 0.000 0.181 344 N C 1.849 177.359 175.510 0.000 0.000 1.046 344 N CA 1.682 54.724 53.050 -0.013 0.000 0.904 344 N CB -0.336 38.142 38.487 -0.014 0.000 0.964 344 N HN 0.728 nan 8.380 nan 0.000 0.444 345 Q N -0.436 119.373 119.800 0.014 0.000 2.172 345 Q HA 0.039 4.379 4.340 0.000 0.000 0.200 345 Q C 1.570 177.582 176.000 0.019 0.000 0.964 345 Q CA 0.790 56.607 55.803 0.023 0.000 0.855 345 Q CB 0.097 28.856 28.738 0.036 0.000 0.918 345 Q HN 0.386 nan 8.270 nan 0.000 0.444 346 I N -1.988 118.589 120.570 0.012 0.000 2.810 346 I HA 0.170 4.340 4.170 0.000 0.000 0.262 346 I C 1.251 177.366 176.117 -0.004 0.000 1.131 346 I CA 1.647 62.951 61.300 0.007 0.000 1.453 346 I CB 0.738 38.742 38.000 0.007 0.000 1.161 346 I HN 0.268 nan 8.210 nan 0.000 0.444 347 G N 0.017 108.809 108.800 -0.013 0.000 2.316 347 G HA2 -0.160 3.800 3.960 0.000 0.000 0.203 347 G HA3 -0.160 3.800 3.960 0.000 0.000 0.203 347 G C 0.434 175.314 174.900 -0.034 0.000 0.999 347 G CA 0.282 45.369 45.100 -0.022 0.000 0.649 347 G HN 0.921 nan 8.290 nan 0.000 0.489 348 S N -1.182 114.499 115.700 -0.032 0.000 2.579 348 S HA 0.710 5.180 4.470 0.000 0.000 0.272 348 S C 0.918 175.496 174.600 -0.037 0.000 1.141 348 S CA 0.274 58.450 58.200 -0.041 0.000 0.843 348 S CB 1.898 65.084 63.200 -0.023 0.000 1.122 348 S HN 0.813 nan 8.310 nan 0.000 0.468 349 V N 1.905 121.791 119.914 -0.046 0.000 2.261 349 V HA -0.134 3.986 4.120 0.000 0.000 0.246 349 V C 2.765 178.873 176.094 0.023 0.000 1.047 349 V CA 2.692 64.990 62.300 -0.002 0.000 1.015 349 V CB -1.410 30.428 31.823 0.026 0.000 0.642 349 V HN 1.037 nan 8.190 nan 0.000 0.446 350 T N -0.327 114.233 114.554 0.009 0.000 2.665 350 T HA -0.253 4.097 4.350 0.000 0.000 0.268 350 T C 1.814 176.514 174.700 -0.001 0.000 1.035 350 T CA 1.977 64.079 62.100 0.003 0.000 1.151 350 T CB -0.283 68.583 68.868 -0.003 0.000 0.862 350 T HN 0.595 nan 8.240 nan 0.000 0.438 351 E N 0.728 120.926 120.200 -0.004 0.000 2.072 351 E HA -0.038 4.312 4.350 0.000 0.000 0.191 351 E C 2.587 179.188 176.600 0.002 0.000 0.985 351 E CA 0.867 57.263 56.400 -0.006 0.000 0.801 351 E CB -0.219 29.476 29.700 -0.009 0.000 0.750 351 E HN 0.478 nan 8.360 nan 0.000 0.452 352 A N 1.413 124.240 122.820 0.012 0.000 1.883 352 A HA -0.201 4.119 4.320 0.000 0.000 0.217 352 A C 2.188 179.790 177.584 0.030 0.000 1.186 352 A CA 1.255 53.308 52.037 0.027 0.000 0.624 352 A CB -0.684 18.343 19.000 0.044 0.000 0.822 352 A HN 0.153 nan 8.150 nan 0.000 0.444 353 I N -0.570 120.018 120.570 0.031 0.000 2.286 353 I HA -0.302 3.868 4.170 0.000 0.000 0.248 353 I C 2.807 178.925 176.117 0.002 0.000 1.115 353 I CA 1.727 63.039 61.300 0.021 0.000 1.392 353 I CB -0.398 37.609 38.000 0.013 0.000 1.065 353 I HN 0.565 nan 8.210 nan 0.000 0.418 354 Q N 1.303 121.100 119.800 -0.005 0.000 2.050 354 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 354 Q C 2.381 178.366 176.000 -0.025 0.000 0.980 354 Q CA 2.117 57.909 55.803 -0.019 0.000 0.840 354 Q CB -0.114 28.610 28.738 -0.022 0.000 0.898 354 Q HN 0.535 nan 8.270 nan 0.000 0.424 355 A N 0.340 123.151 122.820 -0.014 0.000 1.940 355 A HA -0.227 4.093 4.320 0.000 0.000 0.219 355 A C 2.397 179.977 177.584 -0.006 0.000 1.176 355 A CA 1.534 53.562 52.037 -0.015 0.000 0.631 355 A CB -1.385 17.618 19.000 0.005 0.000 0.814 355 A HN 0.701 nan 8.150 nan 0.000 0.446 356 C N -0.300 119.007 119.300 0.013 0.000 2.440 356 C HA -0.018 4.442 4.460 0.000 0.000 0.278 356 C C 2.620 177.614 174.990 0.007 0.000 1.295 356 C CA 1.466 60.500 59.018 0.027 0.000 1.738 356 C CB -1.148 26.612 27.740 0.034 0.000 1.987 356 C HN 0.617 nan 8.230 nan 0.000 0.492 357 K N 0.114 120.506 120.400 -0.013 0.000 2.148 357 K HA -0.099 4.221 4.320 0.000 0.000 0.204 357 K C 1.815 178.382 176.600 -0.056 0.000 1.050 357 K CA 1.177 57.448 56.287 -0.027 0.000 0.942 357 K CB -0.365 32.117 32.500 -0.030 0.000 0.724 357 K HN 0.450 nan 8.250 nan 0.000 0.446 358 L N 1.223 122.398 121.223 -0.080 0.000 2.017 358 L HA -0.150 4.190 4.340 0.000 0.000 0.208 358 L C 2.188 178.933 176.870 -0.208 0.000 1.073 358 L CA 1.826 56.582 54.840 -0.140 0.000 0.745 358 L CB -0.664 41.303 42.059 -0.154 0.000 0.894 358 L HN 0.115 nan 8.230 nan 0.000 0.432 359 A N -0.968 121.749 122.820 -0.172 0.000 1.845 359 A HA -0.264 4.056 4.320 0.000 0.000 0.215 359 A C 2.167 179.734 177.584 -0.028 0.000 1.195 359 A CA 1.857 53.791 52.037 -0.172 0.000 0.616 359 A CB -0.755 18.326 19.000 0.135 0.000 0.832 359 A HN 0.648 nan 8.150 nan 0.000 0.443 360 Q N -0.707 119.111 119.800 0.029 0.000 2.181 360 Q HA -0.225 4.115 4.340 0.000 0.000 0.205 360 Q C 1.895 177.897 176.000 0.003 0.000 0.980 360 Q CA 1.551 57.381 55.803 0.044 0.000 0.862 360 Q CB -0.199 28.555 28.738 0.028 0.000 0.905 360 Q HN 0.775 nan 8.270 nan 0.000 0.429 361 E N 0.408 120.580 120.200 -0.046 0.000 2.204 361 E HA -0.101 4.249 4.350 0.000 0.000 0.195 361 E C 0.754 177.314 176.600 -0.065 0.000 0.990 361 E CA 0.517 56.882 56.400 -0.058 0.000 0.821 361 E CB 0.214 29.865 29.700 -0.081 0.000 0.750 361 E HN 0.305 nan 8.360 nan 0.000 0.477 362 N N -0.538 118.101 118.700 -0.102 0.000 2.273 362 N HA 0.064 4.804 4.740 0.000 0.000 0.231 362 N C 0.336 175.885 175.510 0.066 0.000 1.134 362 N CA 0.677 53.675 53.050 -0.087 0.000 0.856 362 N CB 1.485 39.810 38.487 -0.269 0.000 1.068 362 N HN 0.190 nan 8.380 nan 0.000 0.510 363 G N 0.361 109.216 108.800 0.091 0.000 2.153 363 G HA2 -0.248 3.712 3.960 0.000 0.000 0.252 363 G HA3 -0.248 3.712 3.960 0.000 0.000 0.252 363 G C -0.326 174.728 174.900 0.257 0.000 0.994 363 G CA -0.178 45.004 45.100 0.138 0.000 0.698 363 G HN 0.253 nan 8.290 nan 0.000 0.521 364 W N 0.353 121.640 121.300 -0.021 0.000 2.237 364 W HA 0.627 5.287 4.660 0.000 0.000 0.335 364 W C 0.971 177.472 176.519 -0.031 0.000 1.230 364 W CA 0.132 57.467 57.345 -0.018 0.000 1.253 364 W CB 0.831 30.287 29.460 -0.007 0.000 1.129 364 W HN 0.435 nan 8.180 nan 0.000 0.590 365 G N 0.340 109.204 108.800 0.107 0.000 2.477 365 G HA2 0.581 4.542 3.960 0.000 0.000 0.304 365 G HA3 0.581 4.542 3.960 0.000 0.000 0.304 365 G C -1.702 173.249 174.900 0.086 0.000 1.175 365 G CA -0.608 44.508 45.100 0.027 0.000 0.907 365 G HN 0.272 nan 8.290 nan 0.000 0.509 366 V N 1.455 121.409 119.914 0.066 0.000 2.623 366 V HA 0.503 4.623 4.120 0.000 0.000 0.304 366 V C -0.311 175.820 176.094 0.063 0.000 1.054 366 V CA -0.552 61.799 62.300 0.086 0.000 0.882 366 V CB 1.755 33.632 31.823 0.089 0.000 1.002 366 V HN 0.822 nan 8.190 nan 0.000 0.424 367 M N 5.412 125.049 119.600 0.062 0.000 2.134 367 M HA 0.593 5.073 4.480 0.000 0.000 0.310 367 M C -1.204 175.122 176.300 0.044 0.000 0.966 367 M CA -0.510 54.821 55.300 0.051 0.000 0.922 367 M CB 1.632 34.261 32.600 0.048 0.000 1.537 367 M HN 0.466 nan 8.290 nan 0.000 0.424 368 V N 3.469 123.402 119.914 0.031 0.000 2.715 368 V HA 0.295 4.415 4.120 0.000 0.000 0.299 368 V C 0.195 176.299 176.094 0.017 0.000 1.054 368 V CA 0.097 62.416 62.300 0.031 0.000 1.077 368 V CB 1.349 33.183 31.823 0.018 0.000 0.972 368 V HN 0.903 nan 8.190 nan 0.000 0.484 369 S N 2.723 118.453 115.700 0.050 0.000 2.570 369 S HA 0.580 5.050 4.470 0.000 0.000 0.286 369 S C -0.510 174.186 174.600 0.159 0.000 1.099 369 S CA -0.829 57.421 58.200 0.083 0.000 0.913 369 S CB 1.167 64.444 63.200 0.129 0.000 1.085 369 S HN 0.975 nan 8.310 nan 0.000 0.480 370 H N 1.546 120.619 119.070 0.005 0.000 2.497 370 H HA 0.776 5.332 4.556 0.000 0.000 0.331 370 H C -0.398 174.942 175.328 0.019 0.000 1.457 370 H CA -1.246 54.802 56.048 -0.001 0.000 1.459 370 H CB 0.512 30.260 29.762 -0.023 0.000 1.728 370 H HN 0.291 nan 8.280 nan 0.000 0.691 371 R N -0.084 120.356 120.500 -0.100 0.000 2.803 371 R HA 0.119 4.459 4.340 0.000 0.000 0.276 371 R C 1.007 177.091 176.300 -0.360 0.000 0.978 371 R CA -0.413 55.583 56.100 -0.173 0.000 0.939 371 R CB 1.462 31.725 30.300 -0.062 0.000 1.179 371 R HN 0.949 nan 8.270 nan 0.000 0.472 372 S N -0.251 115.278 115.700 -0.285 0.000 2.420 372 S HA -0.102 4.368 4.470 0.000 0.000 0.237 372 S C 1.005 175.475 174.600 -0.216 0.000 1.023 372 S CA 1.015 59.025 58.200 -0.318 0.000 0.991 372 S CB -0.099 62.929 63.200 -0.288 0.000 0.792 372 S HN 0.693 nan 8.310 nan 0.000 0.488 373 G N 1.406 110.119 108.800 -0.146 0.000 2.716 373 G HA2 0.540 4.500 3.960 0.000 0.000 0.333 373 G HA3 0.540 4.500 3.960 0.000 0.000 0.333 373 G C -0.373 174.481 174.900 -0.078 0.000 1.168 373 G CA -0.518 44.525 45.100 -0.095 0.000 1.064 373 G HN 0.111 nan 8.290 nan 0.000 0.479 374 E N 0.428 120.587 120.200 -0.067 0.000 2.601 374 E HA 0.694 5.044 4.350 0.000 0.000 0.250 374 E C 0.510 177.098 176.600 -0.021 0.000 1.099 374 E CA -0.323 56.057 56.400 -0.034 0.000 0.968 374 E CB 1.822 31.515 29.700 -0.011 0.000 1.290 374 E HN 0.564 nan 8.360 nan 0.000 0.505 375 T N -2.951 111.599 114.554 -0.006 0.000 2.778 375 T HA 0.189 4.539 4.350 0.000 0.000 0.293 375 T C 0.665 175.371 174.700 0.010 0.000 1.144 375 T CA -0.697 61.402 62.100 -0.002 0.000 1.010 375 T CB 1.004 69.868 68.868 -0.007 0.000 1.325 375 T HN 0.384 nan 8.240 nan 0.000 0.515 376 E N 0.364 120.571 120.200 0.013 0.000 2.472 376 E HA -0.079 4.271 4.350 0.000 0.000 0.200 376 E C 0.249 176.866 176.600 0.028 0.000 1.046 376 E CA 0.180 56.592 56.400 0.020 0.000 0.871 376 E CB -0.333 29.379 29.700 0.020 0.000 0.806 376 E HN 0.728 nan 8.360 nan 0.000 0.533 377 D N 1.956 122.374 120.400 0.031 0.000 2.423 377 D HA -0.033 4.607 4.640 0.000 0.000 0.238 377 D C 0.389 176.726 176.300 0.061 0.000 1.142 377 D CA 0.942 54.974 54.000 0.053 0.000 0.884 377 D CB 1.103 41.935 40.800 0.054 0.000 1.199 377 D HN 0.128 nan 8.370 nan 0.000 0.438 378 T N 0.754 115.357 114.554 0.081 0.000 3.145 378 T HA 0.025 4.375 4.350 0.000 0.000 0.281 378 T C 1.594 176.346 174.700 0.087 0.000 1.003 378 T CA -0.555 61.579 62.100 0.056 0.000 0.901 378 T CB -0.495 68.385 68.868 0.020 0.000 1.112 378 T HN 0.371 nan 8.240 nan 0.000 0.535 379 F N 3.694 123.647 119.950 0.004 0.000 2.085 379 F HA -0.205 4.322 4.527 0.000 0.000 0.299 379 F C 1.872 177.674 175.800 0.003 0.000 1.096 379 F CA 2.250 60.258 58.000 0.014 0.000 1.227 379 F CB -0.339 38.672 39.000 0.017 0.000 0.983 379 F HN 0.371 nan 8.300 nan 0.000 0.482 380 I N -1.216 119.497 120.570 0.238 0.000 2.657 380 I HA -0.130 4.040 4.170 0.000 0.000 0.261 380 I C 2.189 178.277 176.117 -0.047 0.000 1.212 380 I CA 1.266 62.634 61.300 0.114 0.000 1.453 380 I CB -1.230 36.834 38.000 0.107 0.000 1.092 380 I HN 0.175 nan 8.210 nan 0.000 0.452 381 A N 1.844 124.611 122.820 -0.088 0.000 1.873 381 A HA -0.197 4.123 4.320 0.000 0.000 0.215 381 A C 1.797 179.275 177.584 -0.176 0.000 1.186 381 A CA 2.151 54.101 52.037 -0.145 0.000 0.616 381 A CB -0.819 18.100 19.000 -0.135 0.000 0.823 381 A HN 0.484 nan 8.150 nan 0.000 0.442 382 D N -0.793 119.489 120.400 -0.196 0.000 2.178 382 D HA -0.067 4.573 4.640 0.000 0.000 0.202 382 D C 1.756 177.938 176.300 -0.196 0.000 0.974 382 D CA 0.803 54.698 54.000 -0.175 0.000 0.841 382 D CB -0.089 40.586 40.800 -0.209 0.000 0.953 382 D HN 0.327 nan 8.370 nan 0.000 0.478 383 L N 0.316 121.373 121.223 -0.277 0.000 2.005 383 L HA -0.083 4.257 4.340 0.000 0.000 0.207 383 L C 2.154 178.988 176.870 -0.060 0.000 1.072 383 L CA 1.339 56.084 54.840 -0.158 0.000 0.744 383 L CB -0.764 41.281 42.059 -0.022 0.000 0.895 383 L HN 0.022 nan 8.230 nan 0.000 0.433 384 V N -1.201 118.678 119.914 -0.057 0.000 2.568 384 V HA -0.222 3.899 4.120 0.000 0.000 0.253 384 V C 2.299 178.364 176.094 -0.049 0.000 1.072 384 V CA 1.895 64.171 62.300 -0.040 0.000 1.084 384 V CB -0.033 31.760 31.823 -0.050 0.000 0.676 384 V HN 0.348 nan 8.190 nan 0.000 0.469 385 V N 0.505 120.372 119.914 -0.078 0.000 2.302 385 V HA 0.007 4.127 4.120 0.000 0.000 0.243 385 V C 2.735 178.830 176.094 0.002 0.000 1.036 385 V CA 1.899 64.156 62.300 -0.070 0.000 1.020 385 V CB -1.272 30.453 31.823 -0.163 0.000 0.657 385 V HN 0.588 nan 8.190 nan 0.000 0.453 386 G N -0.441 108.376 108.800 0.029 0.000 2.462 386 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 386 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 386 G C 1.460 176.365 174.900 0.009 0.000 1.121 386 G CA 0.683 45.806 45.100 0.040 0.000 0.758 386 G HN 0.480 nan 8.290 nan 0.000 0.559 387 L N -0.445 120.778 121.223 0.000 0.000 2.567 387 L HA 0.165 4.505 4.340 0.000 0.000 0.225 387 L C 1.016 177.889 176.870 0.005 0.000 1.119 387 L CA -0.450 54.392 54.840 0.004 0.000 0.871 387 L CB 0.049 42.115 42.059 0.012 0.000 1.036 387 L HN 0.182 nan 8.230 nan 0.000 0.459 388 C N 0.846 120.148 119.300 0.002 0.000 4.235 388 C HA -0.178 4.282 4.460 0.000 0.000 0.301 388 C C 2.202 177.193 174.990 0.002 0.000 1.409 388 C CA 0.863 59.882 59.018 0.001 0.000 2.024 388 C CB -2.886 24.856 27.740 0.004 0.000 1.286 388 C HN 0.724 nan 8.230 nan 0.000 0.746 389 T N -2.713 111.845 114.554 0.006 0.000 3.055 389 T HA 0.306 4.656 4.350 0.000 0.000 0.265 389 T C 1.851 176.560 174.700 0.016 0.000 1.111 389 T CA 1.791 63.901 62.100 0.016 0.000 1.118 389 T CB -0.024 68.861 68.868 0.027 0.000 0.909 389 T HN 2.273 nan 8.240 nan 0.000 0.501 390 G N 1.423 110.228 108.800 0.009 0.000 2.189 390 G HA2 -0.269 3.691 3.960 0.000 0.000 0.267 390 G HA3 -0.269 3.691 3.960 0.000 0.000 0.267 390 G C -0.101 174.835 174.900 0.059 0.000 0.975 390 G CA 0.562 45.668 45.100 0.011 0.000 0.644 390 G HN 1.081 nan 8.290 nan 0.000 0.537 391 Q N -1.253 118.586 119.800 0.066 0.000 2.386 391 Q HA 0.795 5.135 4.340 0.000 0.000 0.274 391 Q C -1.109 174.914 176.000 0.037 0.000 1.011 391 Q CA -1.121 54.730 55.803 0.079 0.000 0.867 391 Q CB 2.414 31.260 28.738 0.181 0.000 1.409 391 Q HN 0.776 nan 8.270 nan 0.000 0.395 392 I N 1.462 122.038 120.570 0.010 0.000 2.722 392 I HA 0.433 4.603 4.170 0.000 0.000 0.292 392 I C -2.008 174.061 176.117 -0.080 0.000 1.267 392 I CA -0.671 60.612 61.300 -0.027 0.000 1.036 392 I CB 2.247 40.228 38.000 -0.032 0.000 1.281 392 I HN 0.813 nan 8.210 nan 0.000 0.423 393 K N 4.213 124.532 120.400 -0.134 0.000 2.394 393 K HA 0.477 4.798 4.320 0.000 0.000 0.260 393 K C -0.814 175.481 176.600 -0.509 0.000 0.967 393 K CA -0.552 55.596 56.287 -0.232 0.000 0.855 393 K CB 1.851 34.248 32.500 -0.172 0.000 1.101 393 K HN 0.481 nan 8.250 nan 0.000 0.433 394 T N 2.056 116.290 114.554 -0.534 0.000 3.633 394 T HA 0.403 4.753 4.350 0.000 0.000 0.278 394 T C -0.043 174.465 174.700 -0.320 0.000 0.991 394 T CA 0.381 62.056 62.100 -0.708 0.000 1.036 394 T CB -0.395 68.166 68.868 -0.512 0.000 1.148 394 T HN 1.140 nan 8.240 nan 0.000 0.501 395 G N 0.976 109.662 108.800 -0.191 0.000 2.612 395 G HA2 0.383 4.343 3.960 0.000 0.000 0.686 395 G HA3 0.383 4.343 3.960 0.000 0.000 0.686 395 G C -0.085 175.045 174.900 0.384 0.000 1.274 395 G CA -0.425 44.829 45.100 0.257 0.000 0.849 395 G HN 0.854 nan 8.290 nan 0.000 0.595 396 A N 0.563 123.513 122.820 0.216 0.000 2.267 396 A HA 0.830 5.150 4.320 0.000 0.000 0.271 396 A C -1.079 176.444 177.584 -0.102 0.000 1.131 396 A CA -0.324 51.748 52.037 0.059 0.000 0.818 396 A CB 0.319 19.234 19.000 -0.142 0.000 1.118 396 A HN 0.870 nan 8.150 nan 0.000 0.501 397 P HA 0.204 nan 4.420 nan 0.000 0.235 397 P C -0.602 176.361 177.300 -0.562 0.000 1.725 397 P CA 0.197 62.934 63.100 -0.604 0.000 0.894 397 P CB -0.579 30.573 31.700 -0.913 0.000 1.704 398 C N 0.815 119.873 119.300 -0.403 0.000 2.888 398 C HA 0.633 5.093 4.460 0.000 0.000 0.308 398 C C -0.741 174.203 174.990 -0.077 0.000 1.213 398 C CA -0.246 58.621 59.018 -0.252 0.000 1.461 398 C CB 0.548 28.103 27.740 -0.309 0.000 1.934 398 C HN 0.481 nan 8.230 nan 0.000 0.474 399 R N 3.813 124.300 120.500 -0.021 0.000 1.272 399 R HA -0.101 4.240 4.340 0.000 0.000 0.419 399 R C 0.805 177.124 176.300 0.031 0.000 1.318 399 R CA 0.578 56.685 56.100 0.011 0.000 1.012 399 R CB -1.335 28.970 30.300 0.008 0.000 3.123 399 R HN 0.928 nan 8.270 nan 0.000 0.502 400 S N 1.718 117.438 115.700 0.033 0.000 2.419 400 S HA -0.199 4.272 4.470 0.000 0.000 0.235 400 S C 1.676 176.300 174.600 0.040 0.000 1.019 400 S CA 1.604 59.829 58.200 0.041 0.000 0.982 400 S CB -0.096 63.125 63.200 0.035 0.000 0.789 400 S HN 0.738 nan 8.310 nan 0.000 0.490 401 E N 1.062 121.281 120.200 0.032 0.000 2.409 401 E HA -0.141 4.209 4.350 0.000 0.000 0.198 401 E C 1.403 178.022 176.600 0.033 0.000 1.024 401 E CA 0.659 57.075 56.400 0.026 0.000 0.861 401 E CB -0.017 29.693 29.700 0.015 0.000 0.788 401 E HN 0.411 nan 8.360 nan 0.000 0.521 402 R N -0.113 120.419 120.500 0.054 0.000 2.140 402 R HA 0.192 4.532 4.340 0.000 0.000 0.200 402 R C 2.341 178.696 176.300 0.092 0.000 1.069 402 R CA -0.128 56.008 56.100 0.061 0.000 1.088 402 R CB -0.561 29.835 30.300 0.160 0.000 1.012 402 R HN 0.137 nan 8.270 nan 0.000 0.500 403 L N 1.704 123.024 121.223 0.161 0.000 2.265 403 L HA 0.003 4.343 4.340 0.000 0.000 0.215 403 L C 2.335 179.289 176.870 0.141 0.000 1.117 403 L CA 1.523 56.492 54.840 0.214 0.000 0.782 403 L CB -1.425 40.709 42.059 0.125 0.000 0.914 403 L HN 0.134 nan 8.230 nan 0.000 0.441 404 A N -0.201 122.660 122.820 0.067 0.000 1.902 404 A HA -0.221 4.099 4.320 0.000 0.000 0.217 404 A C 2.360 179.953 177.584 0.016 0.000 1.181 404 A CA 1.579 53.641 52.037 0.041 0.000 0.623 404 A CB -0.246 18.770 19.000 0.026 0.000 0.818 404 A HN 0.231 nan 8.150 nan 0.000 0.443 405 K N -0.913 119.454 120.400 -0.055 0.000 2.025 405 K HA -0.058 4.262 4.320 0.000 0.000 0.207 405 K C 1.706 178.254 176.600 -0.088 0.000 1.049 405 K CA 1.574 57.779 56.287 -0.138 0.000 0.933 405 K CB -0.666 31.655 32.500 -0.298 0.000 0.714 405 K HN 0.564 nan 8.250 nan 0.000 0.438 406 Y N 1.551 121.917 120.300 0.109 0.000 2.224 406 Y HA -0.160 4.390 4.550 0.000 0.000 0.289 406 Y C 1.855 177.877 175.900 0.203 0.000 1.146 406 Y CA 1.046 59.283 58.100 0.228 0.000 1.182 406 Y CB -0.566 38.051 38.460 0.262 0.000 0.983 406 Y HN 0.144 nan 8.280 nan 0.000 0.524 407 N N -0.068 118.789 118.700 0.261 0.000 2.188 407 N HA -0.172 4.568 4.740 0.000 0.000 0.184 407 N C 1.881 177.444 175.510 0.088 0.000 1.018 407 N CA 1.228 54.377 53.050 0.165 0.000 0.858 407 N CB -0.443 38.110 38.487 0.110 0.000 0.989 407 N HN 0.369 nan 8.380 nan 0.000 0.426 408 Q N 1.150 120.972 119.800 0.037 0.000 2.084 408 Q HA 0.041 4.381 4.340 0.000 0.000 0.202 408 Q C 2.021 177.958 176.000 -0.105 0.000 0.978 408 Q CA 1.113 56.899 55.803 -0.027 0.000 0.844 408 Q CB -0.417 28.295 28.738 -0.044 0.000 0.898 408 Q HN 0.355 nan 8.270 nan 0.000 0.426 409 L N -0.547 120.574 121.223 -0.170 0.000 2.127 409 L HA -0.181 4.159 4.340 0.000 0.000 0.211 409 L C 2.433 179.101 176.870 -0.336 0.000 1.089 409 L CA 1.209 55.781 54.840 -0.447 0.000 0.757 409 L CB -0.355 41.137 42.059 -0.946 0.000 0.899 409 L HN 0.392 nan 8.230 nan 0.000 0.434 410 M N -1.239 118.349 119.600 -0.020 0.000 2.254 410 M HA -0.136 4.344 4.480 0.000 0.000 0.265 410 M C 2.375 178.681 176.300 0.009 0.000 1.066 410 M CA 1.390 56.756 55.300 0.111 0.000 1.123 410 M CB -0.332 32.387 32.600 0.198 0.000 1.388 410 M HN 0.192 nan 8.290 nan 0.000 0.425 411 R N 0.747 121.236 120.500 -0.019 0.000 2.070 411 R HA -0.060 4.280 4.340 0.000 0.000 0.232 411 R C 2.137 178.392 176.300 -0.075 0.000 1.138 411 R CA 1.389 57.475 56.100 -0.023 0.000 0.936 411 R CB -0.715 29.580 30.300 -0.009 0.000 0.839 411 R HN 0.341 nan 8.270 nan 0.000 0.429 412 I N 1.184 121.652 120.570 -0.171 0.000 2.145 412 I HA -0.352 3.818 4.170 0.000 0.000 0.244 412 I C 2.734 178.688 176.117 -0.272 0.000 1.075 412 I CA 1.654 62.745 61.300 -0.348 0.000 1.332 412 I CB -0.403 37.245 38.000 -0.586 0.000 1.033 412 I HN 0.357 nan 8.210 nan 0.000 0.410 413 E N 0.892 120.980 120.200 -0.186 0.000 2.077 413 E HA -0.294 4.057 4.350 0.000 0.000 0.193 413 E C 2.146 178.725 176.600 -0.036 0.000 0.989 413 E CA 1.428 57.774 56.400 -0.089 0.000 0.800 413 E CB -0.059 29.635 29.700 -0.011 0.000 0.746 413 E HN 0.484 nan 8.360 nan 0.000 0.452 414 E N 0.306 120.493 120.200 -0.023 0.000 2.077 414 E HA -0.262 4.088 4.350 0.000 0.000 0.193 414 E C 1.968 178.574 176.600 0.009 0.000 0.989 414 E CA 1.370 57.772 56.400 0.002 0.000 0.800 414 E CB -0.022 29.684 29.700 0.010 0.000 0.746 414 E HN 0.143 nan 8.360 nan 0.000 0.452 415 E N 0.624 120.826 120.200 0.004 0.000 2.153 415 E HA -0.131 4.219 4.350 0.000 0.000 0.194 415 E C 1.822 178.460 176.600 0.065 0.000 0.988 415 E CA 0.894 57.322 56.400 0.047 0.000 0.811 415 E CB -0.171 29.581 29.700 0.087 0.000 0.746 415 E HN 0.344 nan 8.360 nan 0.000 0.466 416 L N -0.321 120.918 121.223 0.028 0.000 2.610 416 L HA 0.175 4.516 4.340 0.000 0.000 0.232 416 L C 1.582 178.477 176.870 0.041 0.000 1.149 416 L CA 0.007 54.875 54.840 0.047 0.000 0.872 416 L CB -0.990 41.074 42.059 0.008 0.000 0.992 416 L HN 0.339 nan 8.230 nan 0.000 0.447 417 G N 1.229 110.049 108.800 0.033 0.000 2.684 417 G HA2 -0.565 3.395 3.960 0.000 0.000 0.342 417 G HA3 -0.565 3.395 3.960 0.000 0.000 0.342 417 G C 0.815 175.733 174.900 0.031 0.000 1.316 417 G CA 1.095 46.214 45.100 0.031 0.000 0.994 417 G HN 0.369 nan 8.290 nan 0.000 0.541 418 D N 0.489 120.908 120.400 0.032 0.000 2.117 418 D HA 0.074 4.714 4.640 0.000 0.000 0.198 418 D C 2.130 178.453 176.300 0.037 0.000 0.982 418 D CA 1.981 56.000 54.000 0.032 0.000 0.828 418 D CB -0.713 40.104 40.800 0.029 0.000 0.967 418 D HN 1.049 nan 8.370 nan 0.000 0.464 419 E N -0.068 120.156 120.200 0.039 0.000 2.352 419 E HA 0.373 4.723 4.350 0.000 0.000 0.197 419 E C 0.359 176.988 176.600 0.047 0.000 1.224 419 E CA 0.095 56.520 56.400 0.043 0.000 1.118 419 E CB -0.179 29.548 29.700 0.045 0.000 1.198 419 E HN 0.507 nan 8.360 nan 0.000 0.454 420 A N 1.625 124.472 122.820 0.046 0.000 2.304 420 A HA 0.596 4.916 4.320 0.000 0.000 0.323 420 A C -0.409 177.219 177.584 0.073 0.000 1.195 420 A CA -0.779 51.288 52.037 0.049 0.000 0.826 420 A CB 0.872 19.894 19.000 0.038 0.000 1.184 420 A HN 0.248 nan 8.150 nan 0.000 0.496 421 R N 0.483 121.036 120.500 0.089 0.000 2.854 421 R HA 0.585 4.925 4.340 0.000 0.000 0.271 421 R C -1.818 174.608 176.300 0.210 0.000 0.994 421 R CA -0.582 55.594 56.100 0.126 0.000 0.945 421 R CB 2.173 32.524 30.300 0.085 0.000 1.194 421 R HN 0.655 nan 8.270 nan 0.000 0.476 422 F N 0.822 120.804 119.950 0.052 0.000 2.493 422 F HA 0.404 4.931 4.527 0.000 0.000 0.329 422 F C 0.715 176.557 175.800 0.069 0.000 1.126 422 F CA -0.698 57.344 58.000 0.070 0.000 0.937 422 F CB 1.600 40.642 39.000 0.070 0.000 1.146 422 F HN 0.729 nan 8.300 nan 0.000 0.442 423 A N 4.876 127.390 122.820 -0.509 0.000 1.927 423 A HA 0.131 4.451 4.320 0.000 0.000 0.220 423 A C 1.999 179.293 177.584 -0.483 0.000 1.185 423 A CA 1.976 53.767 52.037 -0.410 0.000 0.639 423 A CB -1.628 17.187 19.000 -0.308 0.000 0.820 423 A HN 1.920 nan 8.150 nan 0.000 0.451 424 G N -1.243 106.875 108.800 -1.136 0.000 2.634 424 G HA2 -0.418 3.542 3.960 0.000 0.000 0.309 424 G HA3 -0.418 3.542 3.960 0.000 0.000 0.309 424 G C 0.468 175.237 174.900 -0.218 0.000 1.265 424 G CA 1.085 45.864 45.100 -0.535 0.000 0.998 424 G HN 0.819 nan 8.290 nan 0.000 0.551 425 H N 1.430 120.525 119.070 0.042 0.000 2.567 425 H HA 0.141 4.698 4.556 0.000 0.000 0.276 425 H C 1.572 176.977 175.328 0.130 0.000 1.016 425 H CA 0.931 57.059 56.048 0.133 0.000 1.186 425 H CB 0.090 29.908 29.762 0.094 0.000 1.351 425 H HN 0.243 nan 8.280 nan 0.000 0.605 426 N N 0.500 119.277 118.700 0.128 0.000 2.389 426 N HA -0.003 4.737 4.740 0.000 0.000 0.260 426 N C 0.496 175.972 175.510 -0.057 0.000 1.191 426 N CA -0.085 52.970 53.050 0.008 0.000 0.885 426 N CB 0.020 38.503 38.487 -0.007 0.000 1.162 426 N HN 0.409 nan 8.380 nan 0.000 0.512 427 F N 0.251 120.127 119.950 -0.125 0.000 2.365 427 F HA 0.122 4.650 4.527 0.000 0.000 0.300 427 F C 1.874 177.629 175.800 -0.074 0.000 1.090 427 F CA 0.597 58.518 58.000 -0.132 0.000 1.408 427 F CB -0.180 38.729 39.000 -0.152 0.000 1.060 427 F HN -0.118 nan 8.300 nan 0.000 0.534 428 R N 1.116 120.994 120.500 -1.038 0.000 2.119 428 R HA 0.029 4.370 4.340 0.000 0.000 0.222 428 R C -0.001 176.112 176.300 -0.313 0.000 1.088 428 R CA 1.345 57.002 56.100 -0.737 0.000 0.984 428 R CB -0.567 29.275 30.300 -0.763 0.000 0.884 428 R HN 0.619 nan 8.270 nan 0.000 0.447 429 N N -0.384 118.176 118.700 -0.234 0.000 2.726 429 N HA 0.173 4.913 4.740 0.000 0.000 0.253 429 N C -2.389 173.075 175.510 -0.078 0.000 1.530 429 N CA -1.125 51.855 53.050 -0.117 0.000 0.772 429 N CB 1.490 39.922 38.487 -0.091 0.000 1.220 429 N HN -0.170 nan 8.380 nan 0.000 0.508 430 P HA -0.183 nan 4.420 nan 0.000 0.222 430 P C 1.251 178.538 177.300 -0.023 0.000 1.147 430 P CA 1.058 64.133 63.100 -0.041 0.000 0.790 430 P CB 0.221 31.899 31.700 -0.037 0.000 0.780 431 S N -0.262 115.426 115.700 -0.021 0.000 2.461 431 S HA -0.096 4.375 4.470 0.000 0.000 0.246 431 S C 1.371 175.966 174.600 -0.008 0.000 1.007 431 S CA 0.952 59.146 58.200 -0.011 0.000 0.976 431 S CB -1.990 61.205 63.200 -0.009 0.000 0.763 431 S HN 0.209 nan 8.310 nan 0.000 0.508 432 V N 0.000 119.907 119.914 -0.012 0.000 2.409 432 V HA 0.000 4.120 4.120 0.000 0.000 0.244 432 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 432 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 432 V HN 0.000 nan 8.190 nan 0.000 0.556