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 1cqi_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNLHEYQAKQ LFARYGLPAP VGYACTTPRE AEEAASKIGA GPWVVKCQVH DATA SEQUENCE AGGRGKAGGV KVVNSKEDIR AFAENWLGKR LVTYQTDANG QPVNQILVEA DATA SEQUENCE ATDIAKELYL GAVVDRSSRR VVFMASTEGG VEIEKVAEET PHLIHKVALD DATA SEQUENCE PLTGPMPYQG RELAFKLGLE GKLVQQFTKI FMGLATIFLE RDLALIEINP DATA SEQUENCE LVITKQGDLI CLDGKLGADG NALFRQPDLR EMRDQSQEDP REAQAAQWEL DATA SEQUENCE NYVALDGNIG CMVNGAGLAM GTMDIVKLHG GEPANFLDVG GGATKERVTE DATA SEQUENCE AFKIILSDDK VKAVLVNIFG GIVRCDLIAD GIIGAVAEVG VNVPVVVRLE DATA SEQUENCE GNNAELGAKK LADSGLNIIA AKGLTDAAQQ VVAAV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.188 176.300 -0.186 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.546 32.600 -0.089 0.000 1.302 2 N N 3.212 121.748 118.700 -0.275 0.000 2.472 2 N HA 0.822 5.562 4.740 0.000 0.000 0.289 2 N C -1.534 173.600 175.510 -0.627 0.000 1.156 2 N CA -0.698 52.041 53.050 -0.520 0.000 0.940 2 N CB 1.754 39.762 38.487 -0.799 0.000 1.200 2 N HN 0.469 nan 8.380 nan 0.000 0.511 3 L N 0.828 121.711 121.223 -0.566 0.000 2.319 3 L HA 0.439 4.779 4.340 0.000 0.000 0.267 3 L C -0.071 176.575 176.870 -0.373 0.000 1.011 3 L CA -0.953 53.650 54.840 -0.395 0.000 0.818 3 L CB 1.426 43.311 42.059 -0.291 0.000 1.316 3 L HN 0.478 nan 8.230 nan 0.000 0.432 4 H N 0.853 119.825 119.070 -0.164 0.000 2.603 4 H HA 0.030 4.586 4.556 0.000 0.000 0.370 4 H C 0.513 175.718 175.328 -0.204 0.000 1.225 4 H CA 0.118 56.096 56.048 -0.116 0.000 1.410 4 H CB 1.529 31.176 29.762 -0.191 0.000 1.495 4 H HN 0.676 nan 8.280 nan 0.000 0.602 5 E N 1.641 121.905 120.200 0.107 0.000 2.038 5 E HA -0.243 4.107 4.350 0.000 0.000 0.195 5 E C 1.708 178.300 176.600 -0.013 0.000 1.000 5 E CA 1.524 57.943 56.400 0.031 0.000 0.803 5 E CB -0.183 29.576 29.700 0.097 0.000 0.750 5 E HN 0.708 nan 8.360 nan 0.000 0.448 6 Y N 0.440 120.747 120.300 0.011 0.000 2.483 6 Y HA -0.074 4.476 4.550 0.000 0.000 0.291 6 Y C 1.815 177.688 175.900 -0.046 0.000 1.143 6 Y CA 1.145 59.232 58.100 -0.023 0.000 1.289 6 Y CB -0.408 38.038 38.460 -0.023 0.000 0.983 6 Y HN 0.051 nan 8.280 nan 0.000 0.556 7 Q N 0.478 119.862 119.800 -0.693 0.000 2.212 7 Q HA 0.089 4.429 4.340 0.000 0.000 0.199 7 Q C 2.529 178.305 176.000 -0.374 0.000 0.950 7 Q CA 0.803 56.273 55.803 -0.554 0.000 0.863 7 Q CB -0.084 28.312 28.738 -0.570 0.000 0.944 7 Q HN 0.639 nan 8.270 nan 0.000 0.465 8 A N 1.641 124.206 122.820 -0.425 0.000 1.872 8 A HA -0.162 4.158 4.320 0.000 0.000 0.214 8 A C 1.885 178.889 177.584 -0.966 0.000 1.187 8 A CA 1.225 52.850 52.037 -0.687 0.000 0.614 8 A CB -0.222 18.387 19.000 -0.652 0.000 0.826 8 A HN 0.112 nan 8.150 nan 0.000 0.442 9 K N -0.637 119.456 120.400 -0.512 0.000 2.209 9 K HA -0.179 4.141 4.320 0.000 0.000 0.204 9 K C 2.290 178.846 176.600 -0.073 0.000 1.048 9 K CA 1.432 57.614 56.287 -0.174 0.000 0.940 9 K CB -0.085 32.434 32.500 0.032 0.000 0.729 9 K HN 0.665 nan 8.250 nan 0.000 0.451 10 Q N 0.690 120.425 119.800 -0.108 0.000 2.123 10 Q HA -0.069 4.272 4.340 0.000 0.000 0.199 10 Q C 2.043 178.037 176.000 -0.009 0.000 0.966 10 Q CA 0.793 56.587 55.803 -0.016 0.000 0.845 10 Q CB 0.147 28.893 28.738 0.013 0.000 0.907 10 Q HN 0.310 nan 8.270 nan 0.000 0.439 11 L N -0.046 121.114 121.223 -0.106 0.000 2.156 11 L HA -0.122 4.218 4.340 0.000 0.000 0.208 11 L C 1.902 178.895 176.870 0.205 0.000 1.095 11 L CA 0.487 55.332 54.840 0.009 0.000 0.770 11 L CB -0.142 41.846 42.059 -0.119 0.000 0.914 11 L HN 0.238 nan 8.230 nan 0.000 0.439 12 F N -0.029 119.953 119.950 0.053 0.000 2.134 12 F HA -0.210 4.317 4.527 0.000 0.000 0.299 12 F C 2.634 178.481 175.800 0.079 0.000 1.097 12 F CA 0.840 58.869 58.000 0.049 0.000 1.264 12 F CB -1.491 37.511 39.000 0.003 0.000 1.001 12 F HN 0.081 nan 8.300 nan 0.000 0.479 13 A N 0.128 123.104 122.820 0.259 0.000 1.940 13 A HA -0.223 4.097 4.320 0.000 0.000 0.219 13 A C 2.385 180.035 177.584 0.112 0.000 1.176 13 A CA 1.688 53.811 52.037 0.143 0.000 0.631 13 A CB -0.722 18.331 19.000 0.088 0.000 0.814 13 A HN 0.329 nan 8.150 nan 0.000 0.446 14 R N -2.365 118.209 120.500 0.123 0.000 2.148 14 R HA -0.077 4.263 4.340 0.000 0.000 0.227 14 R C 0.772 177.043 176.300 -0.049 0.000 1.103 14 R CA 1.273 57.381 56.100 0.013 0.000 0.983 14 R CB -0.215 30.064 30.300 -0.034 0.000 0.874 14 R HN 0.678 nan 8.270 nan 0.000 0.451 15 Y N -0.705 119.620 120.300 0.043 0.000 2.524 15 Y HA 0.233 4.783 4.550 0.000 0.000 0.266 15 Y C 1.359 177.260 175.900 0.001 0.000 1.180 15 Y CA 0.307 58.419 58.100 0.020 0.000 1.244 15 Y CB 0.922 39.398 38.460 0.027 0.000 1.125 15 Y HN 0.219 nan 8.280 nan 0.000 0.524 16 G N 0.461 109.334 108.800 0.123 0.000 2.148 16 G HA2 -0.282 3.678 3.960 0.000 0.000 0.254 16 G HA3 -0.282 3.678 3.960 0.000 0.000 0.254 16 G C 0.090 175.008 174.900 0.029 0.000 0.981 16 G CA 0.027 45.162 45.100 0.058 0.000 0.670 16 G HN 0.261 nan 8.290 nan 0.000 0.528 17 L N 1.592 122.834 121.223 0.030 0.000 2.417 17 L HA 0.416 4.756 4.340 0.000 0.000 0.268 17 L C -1.258 175.587 176.870 -0.042 0.000 1.158 17 L CA -1.779 53.018 54.840 -0.072 0.000 0.819 17 L CB 0.569 42.494 42.059 -0.224 0.000 1.112 17 L HN 0.032 nan 8.230 nan 0.000 0.458 18 P HA 0.375 nan 4.420 nan 0.000 0.286 18 P C -1.253 176.037 177.300 -0.018 0.000 1.269 18 P CA -0.264 62.817 63.100 -0.033 0.000 0.787 18 P CB 1.847 33.523 31.700 -0.040 0.000 0.920 19 A N 4.835 127.673 122.820 0.031 0.000 2.515 19 A HA 0.818 5.138 4.320 0.000 0.000 0.296 19 A C -2.603 175.001 177.584 0.034 0.000 1.094 19 A CA -1.549 50.524 52.037 0.061 0.000 0.718 19 A CB 0.754 19.838 19.000 0.140 0.000 1.307 19 A HN 0.415 nan 8.150 nan 0.000 0.408 20 P HA 0.319 nan 4.420 nan 0.000 0.274 20 P C -0.506 176.789 177.300 -0.008 0.000 1.260 20 P CA -0.197 62.912 63.100 0.016 0.000 0.793 20 P CB 0.541 32.256 31.700 0.025 0.000 1.048 21 V N 0.071 119.970 119.914 -0.025 0.000 2.465 21 V HA 0.635 4.755 4.120 0.000 0.000 0.279 21 V C 0.831 176.843 176.094 -0.136 0.000 1.045 21 V CA 0.689 62.931 62.300 -0.096 0.000 0.938 21 V CB 0.555 32.335 31.823 -0.071 0.000 0.986 21 V HN 1.003 nan 8.190 nan 0.000 0.467 22 G N 4.153 112.769 108.800 -0.308 0.000 2.608 22 G HA2 0.631 4.591 3.960 0.000 0.000 0.291 22 G HA3 0.631 4.591 3.960 0.000 0.000 0.291 22 G C -2.310 172.280 174.900 -0.518 0.000 1.425 22 G CA -0.464 44.467 45.100 -0.283 0.000 0.787 22 G HN 0.376 nan 8.290 nan 0.000 0.484 23 Y N -0.337 119.961 120.300 -0.003 0.000 2.457 23 Y HA 0.661 5.211 4.550 0.000 0.000 0.343 23 Y C 0.527 176.366 175.900 -0.101 0.000 0.994 23 Y CA -0.662 57.411 58.100 -0.045 0.000 1.031 23 Y CB 2.399 40.830 38.460 -0.049 0.000 1.246 23 Y HN 0.839 nan 8.280 nan 0.000 0.449 24 A N 1.926 124.722 122.820 -0.041 0.000 2.409 24 A HA 0.581 4.901 4.320 0.000 0.000 0.262 24 A C -0.716 176.757 177.584 -0.186 0.000 1.113 24 A CA -0.156 51.710 52.037 -0.284 0.000 0.790 24 A CB -0.236 18.314 19.000 -0.751 0.000 1.046 24 A HN 0.820 nan 8.150 nan 0.000 0.496 25 C N 1.635 120.837 119.300 -0.163 0.000 2.498 25 C HA 0.605 5.065 4.460 0.000 0.000 0.316 25 C C 1.605 176.532 174.990 -0.104 0.000 1.209 25 C CA 0.177 59.131 59.018 -0.107 0.000 1.518 25 C CB 1.368 29.077 27.740 -0.053 0.000 2.147 25 C HN 0.974 nan 8.230 nan 0.000 0.483 26 T N -2.160 112.340 114.554 -0.089 0.000 3.040 26 T HA 0.210 4.560 4.350 0.000 0.000 0.250 26 T C 0.433 175.104 174.700 -0.049 0.000 1.058 26 T CA 0.400 62.457 62.100 -0.071 0.000 0.988 26 T CB -0.029 68.799 68.868 -0.066 0.000 0.993 26 T HN 0.845 nan 8.240 nan 0.000 0.519 27 T N -1.557 112.970 114.554 -0.046 0.000 2.916 27 T HA 0.538 4.888 4.350 0.000 0.000 0.305 27 T C -2.626 172.056 174.700 -0.031 0.000 1.119 27 T CA -1.620 60.458 62.100 -0.036 0.000 1.008 27 T CB 2.111 70.957 68.868 -0.037 0.000 1.129 27 T HN -0.330 nan 8.240 nan 0.000 0.480 28 P HA -0.201 nan 4.420 nan 0.000 0.217 28 P C 1.628 178.911 177.300 -0.027 0.000 1.158 28 P CA 1.332 64.424 63.100 -0.014 0.000 0.887 28 P CB 0.075 31.767 31.700 -0.014 0.000 0.792 29 R N 0.304 120.782 120.500 -0.036 0.000 2.080 29 R HA -0.190 4.150 4.340 0.000 0.000 0.236 29 R C 2.146 178.407 176.300 -0.064 0.000 1.137 29 R CA 1.895 57.966 56.100 -0.047 0.000 0.943 29 R CB -0.613 29.660 30.300 -0.045 0.000 0.846 29 R HN 0.196 nan 8.270 nan 0.000 0.431 30 E N -0.070 120.091 120.200 -0.066 0.000 2.085 30 E HA -0.228 4.122 4.350 0.000 0.000 0.194 30 E C 1.964 178.509 176.600 -0.092 0.000 0.994 30 E CA 1.258 57.607 56.400 -0.085 0.000 0.801 30 E CB -0.145 29.506 29.700 -0.081 0.000 0.743 30 E HN 0.526 nan 8.360 nan 0.000 0.453 31 A N 1.579 124.360 122.820 -0.065 0.000 1.841 31 A HA -0.258 4.062 4.320 0.000 0.000 0.214 31 A C 2.094 179.614 177.584 -0.107 0.000 1.195 31 A CA 1.678 53.681 52.037 -0.057 0.000 0.611 31 A CB -0.616 18.381 19.000 -0.005 0.000 0.835 31 A HN 0.274 nan 8.150 nan 0.000 0.443 32 E N 0.008 120.150 120.200 -0.096 0.000 2.065 32 E HA -0.280 4.070 4.350 0.000 0.000 0.201 32 E C 1.886 178.384 176.600 -0.171 0.000 1.016 32 E CA 1.830 58.151 56.400 -0.132 0.000 0.818 32 E CB -0.212 29.437 29.700 -0.084 0.000 0.749 32 E HN 0.748 nan 8.360 nan 0.000 0.453 33 E N -0.168 119.948 120.200 -0.140 0.000 2.204 33 E HA -0.180 4.170 4.350 0.000 0.000 0.195 33 E C 2.028 178.518 176.600 -0.183 0.000 0.990 33 E CA 0.634 56.945 56.400 -0.147 0.000 0.821 33 E CB -0.143 29.479 29.700 -0.129 0.000 0.750 33 E HN 0.382 nan 8.360 nan 0.000 0.477 34 A N 1.798 124.500 122.820 -0.196 0.000 2.024 34 A HA -0.150 4.171 4.320 0.000 0.000 0.220 34 A C 2.438 179.912 177.584 -0.183 0.000 1.164 34 A CA 1.502 53.431 52.037 -0.179 0.000 0.643 34 A CB -0.585 18.366 19.000 -0.081 0.000 0.806 34 A HN 0.301 nan 8.150 nan 0.000 0.451 35 A N -0.211 122.370 122.820 -0.398 0.000 1.903 35 A HA -0.192 4.128 4.320 0.000 0.000 0.219 35 A C 2.402 179.875 177.584 -0.184 0.000 1.191 35 A CA 2.442 54.036 52.037 -0.738 0.000 0.638 35 A CB -0.929 17.468 19.000 -1.006 0.000 0.823 35 A HN 0.526 nan 8.150 nan 0.000 0.451 36 S N -0.368 115.278 115.700 -0.090 0.000 2.470 36 S HA -0.031 4.439 4.470 0.000 0.000 0.225 36 S C 1.656 176.296 174.600 0.065 0.000 1.006 36 S CA 1.094 59.319 58.200 0.041 0.000 0.934 36 S CB -0.065 63.138 63.200 0.005 0.000 0.778 36 S HN 0.728 nan 8.310 nan 0.000 0.517 37 K N 1.178 121.597 120.400 0.032 0.000 2.228 37 K HA 0.184 4.504 4.320 0.000 0.000 0.202 37 K C 1.604 178.335 176.600 0.219 0.000 1.051 37 K CA 0.646 56.974 56.287 0.067 0.000 0.960 37 K CB -0.140 32.302 32.500 -0.096 0.000 0.743 37 K HN 0.317 nan 8.250 nan 0.000 0.458 38 I N 0.723 121.448 120.570 0.259 0.000 2.206 38 I HA -0.078 4.092 4.170 0.000 0.000 0.239 38 I C 1.356 177.628 176.117 0.260 0.000 1.078 38 I CA 1.308 62.790 61.300 0.303 0.000 1.367 38 I CB -0.214 38.009 38.000 0.371 0.000 1.078 38 I HN 0.387 nan 8.210 nan 0.000 0.413 39 G N -0.463 108.528 108.800 0.318 0.000 2.373 39 G HA2 0.350 4.310 3.960 0.000 0.000 0.250 39 G HA3 0.350 4.310 3.960 0.000 0.000 0.250 39 G C -1.427 173.663 174.900 0.317 0.000 1.304 39 G CA -0.169 45.076 45.100 0.242 0.000 0.948 39 G HN 0.397 nan 8.290 nan 0.000 0.474 40 A N -0.319 122.584 122.820 0.138 0.000 2.322 40 A HA 0.784 5.104 4.320 0.000 0.000 0.269 40 A C 1.222 178.624 177.584 -0.303 0.000 1.094 40 A CA 0.914 52.974 52.037 0.039 0.000 0.807 40 A CB 0.255 19.245 19.000 -0.017 0.000 1.047 40 A HN 2.289 nan 8.150 nan 0.000 0.487 41 G N 0.887 109.285 108.800 -0.671 0.000 2.750 41 G HA2 0.408 4.368 3.960 0.000 0.000 0.250 41 G HA3 0.408 4.368 3.960 0.000 0.000 0.250 41 G C -1.855 172.601 174.900 -0.740 0.000 1.230 41 G CA -0.362 43.887 45.100 -1.419 0.000 0.883 41 G HN 0.688 nan 8.290 nan 0.000 0.573 42 P HA 0.413 nan 4.420 nan 0.000 0.297 42 P C -0.789 175.980 177.300 -0.885 0.000 1.307 42 P CA -0.500 62.116 63.100 -0.807 0.000 0.773 42 P CB 1.295 32.797 31.700 -0.330 0.000 1.265 43 W N -1.643 119.651 121.300 -0.010 0.000 2.962 43 W HA 0.431 5.091 4.660 0.000 0.000 0.341 43 W C -1.297 175.201 176.519 -0.035 0.000 1.155 43 W CA -0.662 56.677 57.345 -0.010 0.000 1.165 43 W CB 1.964 31.425 29.460 0.003 0.000 1.435 43 W HN -0.071 nan 8.180 nan 0.000 0.546 44 V N 2.557 122.593 119.914 0.205 0.000 2.417 44 V HA 0.414 4.534 4.120 0.000 0.000 0.291 44 V C -0.035 176.095 176.094 0.060 0.000 1.024 44 V CA -0.961 61.385 62.300 0.078 0.000 0.861 44 V CB 1.046 32.900 31.823 0.052 0.000 0.985 44 V HN 0.318 nan 8.190 nan 0.000 0.436 45 V N 2.354 122.235 119.914 -0.054 0.000 2.417 45 V HA 0.733 4.853 4.120 0.000 0.000 0.291 45 V C -0.503 175.598 176.094 0.012 0.000 1.024 45 V CA -0.819 61.460 62.300 -0.035 0.000 0.861 45 V CB 1.240 32.961 31.823 -0.170 0.000 0.985 45 V HN 0.898 nan 8.190 nan 0.000 0.436 46 K N 3.535 124.020 120.400 0.141 0.000 2.397 46 K HA 0.601 4.921 4.320 0.000 0.000 0.253 46 K C -1.083 175.596 176.600 0.132 0.000 0.932 46 K CA -0.480 55.888 56.287 0.134 0.000 0.795 46 K CB 2.132 34.677 32.500 0.075 0.000 1.159 46 K HN 0.752 nan 8.250 nan 0.000 0.424 47 C N 2.497 121.828 119.300 0.051 0.000 2.662 47 C HA 0.062 4.522 4.460 0.000 0.000 0.420 47 C C 0.338 175.307 174.990 -0.036 0.000 1.314 47 C CA -0.295 58.667 59.018 -0.094 0.000 1.963 47 C CB -0.273 27.266 27.740 -0.336 0.000 2.686 47 C HN 0.583 nan 8.230 nan 0.000 0.609 48 Q N 2.668 122.448 119.800 -0.035 0.000 2.509 48 Q HA 0.431 4.771 4.340 0.000 0.000 0.236 48 Q C -0.285 175.774 176.000 0.099 0.000 1.073 48 Q CA -0.012 55.803 55.803 0.021 0.000 0.867 48 Q CB 1.025 29.702 28.738 -0.101 0.000 1.181 48 Q HN 0.734 nan 8.270 nan 0.000 0.526 49 V N -1.613 118.405 119.914 0.173 0.000 2.864 49 V HA 0.415 4.535 4.120 0.000 0.000 0.314 49 V C 0.890 177.104 176.094 0.200 0.000 1.073 49 V CA -0.704 61.693 62.300 0.161 0.000 0.956 49 V CB 1.876 33.707 31.823 0.014 0.000 1.023 49 V HN 0.706 nan 8.190 nan 0.000 0.435 50 H N 1.805 120.855 119.070 -0.034 0.000 2.389 50 H HA 0.207 4.763 4.556 0.000 0.000 0.299 50 H C 1.603 176.871 175.328 -0.099 0.000 1.081 50 H CA 0.909 56.871 56.048 -0.143 0.000 1.345 50 H CB 0.384 30.032 29.762 -0.190 0.000 1.393 50 H HN 0.939 nan 8.280 nan 0.000 0.520 51 A N 0.772 123.616 122.820 0.041 0.000 2.346 51 A HA 0.414 4.734 4.320 0.000 0.000 0.255 51 A C 0.929 178.467 177.584 -0.078 0.000 1.113 51 A CA 0.314 52.323 52.037 -0.048 0.000 0.798 51 A CB 0.021 18.974 19.000 -0.078 0.000 1.073 51 A HN 0.390 nan 8.150 nan 0.000 0.502 52 G N -2.492 106.221 108.800 -0.146 0.000 2.887 52 G HA2 0.571 4.531 3.960 0.000 0.000 0.277 52 G HA3 0.571 4.531 3.960 0.000 0.000 0.277 52 G C 0.783 175.529 174.900 -0.258 0.000 1.346 52 G CA -0.190 44.823 45.100 -0.146 0.000 1.058 52 G HN 2.228 nan 8.290 nan 0.000 0.535 53 G N -1.083 107.621 108.800 -0.160 0.000 2.176 53 G HA2 -0.267 3.693 3.960 0.000 0.000 0.252 53 G HA3 -0.267 3.693 3.960 0.000 0.000 0.252 53 G C 1.174 176.049 174.900 -0.041 0.000 1.024 53 G CA 0.814 45.856 45.100 -0.097 0.000 0.755 53 G HN 0.707 nan 8.290 nan 0.000 0.507 54 R N -0.131 120.343 120.500 -0.044 0.000 2.092 54 R HA 0.029 4.369 4.340 0.000 0.000 0.231 54 R C 3.007 179.310 176.300 0.005 0.000 1.119 54 R CA 1.378 57.452 56.100 -0.043 0.000 0.970 54 R CB -0.431 29.839 30.300 -0.050 0.000 0.864 54 R HN 0.448 nan 8.270 nan 0.000 0.440 55 G N 1.541 110.361 108.800 0.034 0.000 2.476 55 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 55 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 55 G C 1.247 176.192 174.900 0.076 0.000 1.164 55 G CA 0.755 45.889 45.100 0.056 0.000 0.768 55 G HN 0.251 nan 8.290 nan 0.000 0.560 56 K N 0.484 120.942 120.400 0.097 0.000 2.525 56 K HA 0.304 4.624 4.320 0.000 0.000 0.192 56 K C 2.041 178.709 176.600 0.113 0.000 1.029 56 K CA 0.426 56.778 56.287 0.110 0.000 1.029 56 K CB 0.166 32.748 32.500 0.137 0.000 0.814 56 K HN 0.301 nan 8.250 nan 0.000 0.503 57 A N -0.105 122.775 122.820 0.100 0.000 2.390 57 A HA 0.305 4.625 4.320 0.000 0.000 0.232 57 A C 1.037 178.714 177.584 0.155 0.000 1.233 57 A CA 0.379 52.482 52.037 0.110 0.000 0.907 57 A CB 0.184 19.224 19.000 0.067 0.000 0.967 57 A HN 0.270 nan 8.150 nan 0.000 0.512 58 G N -1.344 107.548 108.800 0.154 0.000 2.171 58 G HA2 -0.096 3.864 3.960 0.000 0.000 0.238 58 G HA3 -0.096 3.864 3.960 0.000 0.000 0.238 58 G C 0.873 175.940 174.900 0.279 0.000 1.039 58 G CA 0.334 45.579 45.100 0.240 0.000 0.759 58 G HN 1.302 nan 8.290 nan 0.000 0.501 59 G N -1.428 107.418 108.800 0.076 0.000 3.126 59 G HA2 0.480 4.440 3.960 0.000 0.000 0.224 59 G HA3 0.480 4.440 3.960 0.000 0.000 0.224 59 G C 0.167 175.115 174.900 0.081 0.000 1.142 59 G CA 0.710 45.758 45.100 -0.086 0.000 0.759 59 G HN 1.117 nan 8.290 nan 0.000 0.550 60 V N 1.199 121.165 119.914 0.086 0.000 2.488 60 V HA 0.456 4.577 4.120 0.000 0.000 0.293 60 V C -0.804 175.279 176.094 -0.018 0.000 1.027 60 V CA -1.017 61.300 62.300 0.028 0.000 0.862 60 V CB 1.710 33.547 31.823 0.024 0.000 1.008 60 V HN 0.031 nan 8.190 nan 0.000 0.428 61 K N 2.793 123.102 120.400 -0.151 0.000 2.395 61 K HA 0.767 5.087 4.320 0.000 0.000 0.247 61 K C -1.305 175.212 176.600 -0.139 0.000 0.973 61 K CA -0.893 55.309 56.287 -0.141 0.000 0.828 61 K CB 3.260 35.644 32.500 -0.193 0.000 1.272 61 K HN 0.347 nan 8.250 nan 0.000 0.439 62 V N 2.480 122.354 119.914 -0.066 0.000 2.394 62 V HA 0.315 4.435 4.120 0.000 0.000 0.282 62 V C 0.083 176.167 176.094 -0.017 0.000 1.031 62 V CA -0.674 61.606 62.300 -0.032 0.000 0.881 62 V CB 1.313 33.123 31.823 -0.022 0.000 0.982 62 V HN 0.597 nan 8.190 nan 0.000 0.451 63 V N 2.199 122.133 119.914 0.035 0.000 3.158 63 V HA 0.608 4.729 4.120 0.000 0.000 0.315 63 V C 0.125 176.296 176.094 0.129 0.000 1.148 63 V CA -0.663 61.684 62.300 0.078 0.000 1.042 63 V CB 2.079 33.957 31.823 0.091 0.000 1.101 63 V HN 0.654 nan 8.190 nan 0.000 0.448 64 N N -0.659 118.125 118.700 0.139 0.000 2.166 64 N HA 0.251 4.991 4.740 0.000 0.000 0.213 64 N C 0.092 175.769 175.510 0.279 0.000 1.222 64 N CA 0.478 53.597 53.050 0.116 0.000 0.900 64 N CB 0.600 39.101 38.487 0.024 0.000 1.055 64 N HN 0.957 nan 8.380 nan 0.000 0.515 65 S N -1.131 114.765 115.700 0.327 0.000 2.599 65 S HA 0.387 4.857 4.470 0.000 0.000 0.287 65 S C 0.438 175.156 174.600 0.197 0.000 1.105 65 S CA -0.822 57.552 58.200 0.290 0.000 0.899 65 S CB 2.332 65.620 63.200 0.147 0.000 1.100 65 S HN -0.045 nan 8.310 nan 0.000 0.482 66 K N 1.015 121.467 120.400 0.086 0.000 2.103 66 K HA -0.155 4.165 4.320 0.000 0.000 0.207 66 K C 1.778 178.362 176.600 -0.026 0.000 1.048 66 K CA 1.984 58.229 56.287 -0.070 0.000 0.930 66 K CB -0.204 32.254 32.500 -0.070 0.000 0.716 66 K HN 0.838 nan 8.250 nan 0.000 0.444 67 E N 0.590 120.803 120.200 0.022 0.000 2.285 67 E HA -0.126 4.224 4.350 0.000 0.000 0.194 67 E C 1.081 177.713 176.600 0.052 0.000 0.997 67 E CA 0.679 57.095 56.400 0.027 0.000 0.845 67 E CB 0.000 29.717 29.700 0.029 0.000 0.782 67 E HN 0.215 nan 8.360 nan 0.000 0.491 68 D N 1.419 121.863 120.400 0.074 0.000 2.178 68 D HA -0.046 4.594 4.640 0.000 0.000 0.202 68 D C 2.016 178.385 176.300 0.115 0.000 0.974 68 D CA 0.668 54.725 54.000 0.094 0.000 0.841 68 D CB 0.008 40.868 40.800 0.099 0.000 0.953 68 D HN 0.247 nan 8.370 nan 0.000 0.478 69 I N 0.701 121.320 120.570 0.080 0.000 2.179 69 I HA -0.247 3.923 4.170 0.000 0.000 0.242 69 I C 2.658 178.853 176.117 0.129 0.000 1.088 69 I CA 0.812 62.161 61.300 0.082 0.000 1.357 69 I CB -0.150 37.822 38.000 -0.047 0.000 1.051 69 I HN -0.063 nan 8.210 nan 0.000 0.409 70 R N 1.506 122.043 120.500 0.062 0.000 2.088 70 R HA -0.234 4.106 4.340 0.000 0.000 0.232 70 R C 2.439 178.791 176.300 0.087 0.000 1.136 70 R CA 2.084 58.215 56.100 0.053 0.000 0.926 70 R CB -0.544 29.767 30.300 0.017 0.000 0.837 70 R HN 0.304 nan 8.270 nan 0.000 0.429 71 A N 0.579 123.452 122.820 0.088 0.000 1.954 71 A HA -0.280 4.040 4.320 0.000 0.000 0.222 71 A C 2.103 179.765 177.584 0.130 0.000 1.199 71 A CA 1.964 54.053 52.037 0.086 0.000 0.657 71 A CB -1.097 17.956 19.000 0.089 0.000 0.823 71 A HN 0.629 nan 8.150 nan 0.000 0.463 72 F N 0.679 120.657 119.950 0.048 0.000 2.102 72 F HA -0.041 4.486 4.527 0.000 0.000 0.298 72 F C 2.587 178.472 175.800 0.142 0.000 1.105 72 F CA 1.283 59.350 58.000 0.111 0.000 1.239 72 F CB -0.686 38.406 39.000 0.153 0.000 0.991 72 F HN 0.257 nan 8.300 nan 0.000 0.474 73 A N 0.013 122.915 122.820 0.136 0.000 1.940 73 A HA -0.210 4.110 4.320 0.000 0.000 0.219 73 A C 2.124 179.681 177.584 -0.044 0.000 1.176 73 A CA 1.912 53.958 52.037 0.016 0.000 0.631 73 A CB -0.870 18.170 19.000 0.067 0.000 0.814 73 A HN 0.585 nan 8.150 nan 0.000 0.446 74 E N -0.571 119.606 120.200 -0.038 0.000 2.150 74 E HA -0.143 4.207 4.350 0.000 0.000 0.193 74 E C 1.770 178.293 176.600 -0.128 0.000 0.985 74 E CA 0.792 57.154 56.400 -0.063 0.000 0.814 74 E CB -0.218 29.454 29.700 -0.046 0.000 0.752 74 E HN 0.703 nan 8.360 nan 0.000 0.466 75 N N -0.766 117.807 118.700 -0.213 0.000 2.409 75 N HA -0.098 4.642 4.740 0.000 0.000 0.179 75 N C 0.928 176.099 175.510 -0.566 0.000 1.032 75 N CA 0.693 53.500 53.050 -0.405 0.000 0.898 75 N CB 0.186 38.373 38.487 -0.501 0.000 0.971 75 N HN 0.232 nan 8.380 nan 0.000 0.441 76 W N 0.738 121.870 121.300 -0.280 0.000 2.866 76 W HA 0.378 5.038 4.660 0.000 0.000 0.258 76 W C 0.311 176.724 176.519 -0.176 0.000 1.183 76 W CA -0.585 56.602 57.345 -0.264 0.000 1.451 76 W CB 0.176 29.380 29.460 -0.426 0.000 0.959 76 W HN -0.203 nan 8.180 nan 0.000 0.622 77 L N 1.690 122.949 121.223 0.060 0.000 2.540 77 L HA 0.149 4.489 4.340 0.000 0.000 0.276 77 L C 1.475 178.359 176.870 0.024 0.000 1.212 77 L CA 1.393 56.250 54.840 0.029 0.000 0.893 77 L CB -0.287 41.769 42.059 -0.005 0.000 1.138 77 L HN 0.488 nan 8.230 nan 0.000 0.491 78 G N 2.349 111.166 108.800 0.028 0.000 2.143 78 G HA2 -0.247 3.713 3.960 0.000 0.000 0.249 78 G HA3 -0.247 3.713 3.960 0.000 0.000 0.249 78 G C 0.129 175.053 174.900 0.040 0.000 0.981 78 G CA 0.039 45.153 45.100 0.022 0.000 0.665 78 G HN 0.597 nan 8.290 nan 0.000 0.528 79 K N -0.504 119.948 120.400 0.087 0.000 2.395 79 K HA 0.637 4.957 4.320 0.000 0.000 0.247 79 K C 0.198 176.893 176.600 0.157 0.000 0.973 79 K CA -1.061 55.294 56.287 0.113 0.000 0.828 79 K CB 1.604 34.171 32.500 0.111 0.000 1.272 79 K HN 0.180 nan 8.250 nan 0.000 0.439 80 R N 1.120 121.704 120.500 0.139 0.000 2.404 80 R HA 0.361 4.701 4.340 0.000 0.000 0.291 80 R C -0.727 175.680 176.300 0.178 0.000 1.025 80 R CA -0.903 55.267 56.100 0.116 0.000 0.991 80 R CB 0.565 30.910 30.300 0.075 0.000 1.053 80 R HN 0.267 nan 8.270 nan 0.000 0.479 81 L N 2.835 124.106 121.223 0.080 0.000 2.329 81 L HA 0.406 4.746 4.340 0.000 0.000 0.279 81 L C -0.994 175.884 176.870 0.012 0.000 1.014 81 L CA -0.622 54.228 54.840 0.017 0.000 0.814 81 L CB 2.099 43.998 42.059 -0.268 0.000 1.257 81 L HN 0.405 nan 8.230 nan 0.000 0.424 82 V N 2.617 122.560 119.914 0.049 0.000 2.350 82 V HA 0.690 4.810 4.120 0.000 0.000 0.285 82 V C 0.404 176.513 176.094 0.026 0.000 1.014 82 V CA -0.076 62.246 62.300 0.037 0.000 0.831 82 V CB 0.496 32.359 31.823 0.066 0.000 1.000 82 V HN 0.933 nan 8.190 nan 0.000 0.433 83 T N 0.743 115.286 114.554 -0.019 0.000 2.889 83 T HA 0.451 4.801 4.350 0.000 0.000 0.278 83 T C 0.698 175.397 174.700 -0.002 0.000 0.995 83 T CA -0.115 61.964 62.100 -0.035 0.000 0.966 83 T CB 1.059 69.834 68.868 -0.155 0.000 1.237 83 T HN 0.784 nan 8.240 nan 0.000 0.591 84 Y N -0.963 119.350 120.300 0.021 0.000 2.553 84 Y HA 0.375 4.925 4.550 0.000 0.000 0.303 84 Y C 1.750 177.658 175.900 0.014 0.000 1.194 84 Y CA -0.064 58.047 58.100 0.018 0.000 1.305 84 Y CB -0.532 37.939 38.460 0.018 0.000 1.045 84 Y HN 0.603 nan 8.280 nan 0.000 0.514 85 Q N 0.650 120.284 119.800 -0.277 0.000 2.189 85 Q HA 0.176 4.516 4.340 0.000 0.000 0.223 85 Q C 0.163 176.114 176.000 -0.081 0.000 0.828 85 Q CA 0.239 55.921 55.803 -0.201 0.000 0.967 85 Q CB 0.708 29.231 28.738 -0.358 0.000 1.139 85 Q HN 0.579 nan 8.270 nan 0.000 0.497 86 T N -1.915 112.609 114.554 -0.050 0.000 2.870 86 T HA 0.369 4.719 4.350 0.000 0.000 0.277 86 T C -0.201 174.505 174.700 0.010 0.000 1.000 86 T CA -0.990 61.100 62.100 -0.018 0.000 0.982 86 T CB 1.412 70.270 68.868 -0.017 0.000 1.249 86 T HN 0.018 nan 8.240 nan 0.000 0.589 87 D N -0.641 119.767 120.400 0.014 0.000 2.440 87 D HA 0.436 5.077 4.640 0.000 0.000 0.258 87 D C 1.568 177.885 176.300 0.029 0.000 1.092 87 D CA -0.612 53.402 54.000 0.022 0.000 1.016 87 D CB 1.227 42.038 40.800 0.018 0.000 1.141 87 D HN 0.672 nan 8.370 nan 0.000 0.552 88 A N 0.916 123.756 122.820 0.032 0.000 2.023 88 A HA -0.332 3.988 4.320 0.000 0.000 0.223 88 A C 1.729 179.336 177.584 0.037 0.000 1.180 88 A CA 1.965 54.024 52.037 0.036 0.000 0.659 88 A CB -0.824 18.196 19.000 0.033 0.000 0.817 88 A HN 0.640 nan 8.150 nan 0.000 0.466 89 N N -0.513 118.207 118.700 0.033 0.000 2.109 89 N HA 0.191 4.931 4.740 0.000 0.000 0.188 89 N C 1.265 176.798 175.510 0.037 0.000 1.034 89 N CA 1.387 54.458 53.050 0.035 0.000 0.846 89 N CB -0.732 37.774 38.487 0.031 0.000 1.010 89 N HN 0.956 nan 8.380 nan 0.000 0.425 90 G N 0.241 109.059 108.800 0.030 0.000 2.710 90 G HA2 -0.173 3.787 3.960 0.000 0.000 0.668 90 G HA3 -0.173 3.787 3.960 0.000 0.000 0.668 90 G C -1.339 173.571 174.900 0.016 0.000 1.320 90 G CA -0.677 44.438 45.100 0.025 0.000 0.860 90 G HN 0.239 nan 8.290 nan 0.000 0.538 91 Q N 0.575 120.377 119.800 0.004 0.000 2.353 91 Q HA 0.499 4.839 4.340 0.000 0.000 0.268 91 Q C -2.419 173.582 176.000 0.001 0.000 1.045 91 Q CA -1.884 53.916 55.803 -0.005 0.000 0.811 91 Q CB 3.084 31.811 28.738 -0.019 0.000 1.305 91 Q HN 0.544 nan 8.270 nan 0.000 0.447 92 P HA -0.013 nan 4.420 nan 0.000 0.267 92 P C -0.462 176.841 177.300 0.006 0.000 1.209 92 P CA 0.065 63.175 63.100 0.016 0.000 0.763 92 P CB 0.610 32.318 31.700 0.012 0.000 0.816 93 V N 5.190 125.113 119.914 0.015 0.000 2.372 93 V HA 0.128 4.249 4.120 0.000 0.000 0.261 93 V C 1.343 177.432 176.094 -0.008 0.000 1.055 93 V CA 0.244 62.536 62.300 -0.014 0.000 0.930 93 V CB -0.388 31.419 31.823 -0.027 0.000 1.031 93 V HN 0.549 nan 8.190 nan 0.000 0.479 94 N N 3.257 121.937 118.700 -0.032 0.000 2.197 94 N HA 0.202 4.942 4.740 0.000 0.000 0.201 94 N C -0.069 175.401 175.510 -0.066 0.000 1.148 94 N CA -0.090 52.938 53.050 -0.037 0.000 0.883 94 N CB 0.659 39.130 38.487 -0.027 0.000 1.012 94 N HN 0.682 nan 8.380 nan 0.000 0.507 95 Q N 0.642 120.386 119.800 -0.094 0.000 2.353 95 Q HA 0.391 4.731 4.340 0.000 0.000 0.275 95 Q C -1.582 174.362 176.000 -0.093 0.000 1.029 95 Q CA -0.665 55.064 55.803 -0.124 0.000 0.848 95 Q CB 2.623 31.232 28.738 -0.215 0.000 1.390 95 Q HN -0.019 nan 8.270 nan 0.000 0.401 96 I N 2.219 122.752 120.570 -0.063 0.000 2.441 96 I HA 0.373 4.543 4.170 0.000 0.000 0.295 96 I C -0.611 175.506 176.117 0.000 0.000 0.994 96 I CA -0.806 60.503 61.300 0.015 0.000 1.144 96 I CB 1.396 39.449 38.000 0.088 0.000 1.314 96 I HN 0.515 nan 8.210 nan 0.000 0.445 97 L N 7.528 128.776 121.223 0.043 0.000 2.295 97 L HA 0.562 4.902 4.340 0.000 0.000 0.285 97 L C -0.655 176.259 176.870 0.074 0.000 1.035 97 L CA -0.265 54.597 54.840 0.036 0.000 0.806 97 L CB 1.555 43.652 42.059 0.062 0.000 1.214 97 L HN 0.294 nan 8.230 nan 0.000 0.426 98 V N 5.966 125.922 119.914 0.070 0.000 2.349 98 V HA 0.504 4.624 4.120 0.000 0.000 0.284 98 V C -0.255 175.901 176.094 0.103 0.000 1.014 98 V CA -0.506 61.845 62.300 0.085 0.000 0.826 98 V CB 1.111 32.963 31.823 0.049 0.000 1.009 98 V HN 0.897 nan 8.190 nan 0.000 0.431 99 E N 4.205 124.478 120.200 0.121 0.000 2.423 99 E HA 0.860 5.210 4.350 0.000 0.000 0.269 99 E C -0.538 176.173 176.600 0.185 0.000 0.948 99 E CA -1.130 55.337 56.400 0.113 0.000 0.802 99 E CB 2.352 32.084 29.700 0.054 0.000 1.339 99 E HN 0.551 nan 8.360 nan 0.000 0.445 100 A N 0.710 123.619 122.820 0.149 0.000 2.440 100 A HA 0.508 4.828 4.320 0.000 0.000 0.251 100 A C 0.287 177.898 177.584 0.045 0.000 1.089 100 A CA 0.195 52.304 52.037 0.121 0.000 0.779 100 A CB 0.072 19.119 19.000 0.079 0.000 1.022 100 A HN 0.677 nan 8.150 nan 0.000 0.492 101 A N 2.826 125.638 122.820 -0.013 0.000 2.488 101 A HA 0.512 4.832 4.320 0.000 0.000 0.249 101 A C 0.611 178.175 177.584 -0.033 0.000 1.083 101 A CA 0.302 52.319 52.037 -0.033 0.000 0.768 101 A CB -0.215 18.733 19.000 -0.087 0.000 1.017 101 A HN 0.803 nan 8.150 nan 0.000 0.496 102 T N 2.137 116.682 114.554 -0.015 0.000 2.824 102 T HA 0.266 4.616 4.350 0.000 0.000 0.280 102 T C -0.468 174.224 174.700 -0.015 0.000 0.995 102 T CA -0.345 61.748 62.100 -0.012 0.000 1.009 102 T CB 0.712 69.580 68.868 0.001 0.000 0.955 102 T HN 0.608 nan 8.240 nan 0.000 0.452 103 D N 3.341 123.731 120.400 -0.017 0.000 2.346 103 D HA 0.116 4.756 4.640 0.000 0.000 0.267 103 D C 0.193 176.490 176.300 -0.006 0.000 1.320 103 D CA 0.302 54.293 54.000 -0.015 0.000 0.951 103 D CB 0.254 41.044 40.800 -0.017 0.000 1.079 103 D HN 0.438 nan 8.370 nan 0.000 0.509 104 I N 2.141 122.709 120.570 -0.002 0.000 2.396 104 I HA 0.070 4.240 4.170 0.000 0.000 0.289 104 I C 1.324 177.445 176.117 0.006 0.000 1.056 104 I CA -0.229 61.074 61.300 0.005 0.000 1.365 104 I CB 1.506 39.512 38.000 0.010 0.000 1.407 104 I HN 0.332 nan 8.210 nan 0.000 0.509 105 A N 6.631 129.457 122.820 0.009 0.000 1.920 105 A HA 0.172 4.492 4.320 0.000 0.000 0.209 105 A C 0.820 178.413 177.584 0.014 0.000 1.229 105 A CA 0.686 52.728 52.037 0.009 0.000 0.671 105 A CB 0.354 19.359 19.000 0.008 0.000 0.886 105 A HN 0.676 nan 8.150 nan 0.000 0.461 106 K N 0.514 120.925 120.400 0.019 0.000 2.569 106 K HA 0.270 4.590 4.320 0.000 0.000 0.259 106 K C -1.885 174.736 176.600 0.035 0.000 0.932 106 K CA -0.380 55.922 56.287 0.025 0.000 0.833 106 K CB 1.300 33.813 32.500 0.023 0.000 1.340 106 K HN 0.327 nan 8.250 nan 0.000 0.429 107 E N 5.364 125.589 120.200 0.042 0.000 2.115 107 E HA 0.297 4.647 4.350 0.000 0.000 0.282 107 E C -0.341 176.306 176.600 0.078 0.000 0.987 107 E CA -0.558 55.876 56.400 0.057 0.000 0.797 107 E CB 1.301 31.035 29.700 0.057 0.000 1.086 107 E HN 0.345 nan 8.360 nan 0.000 0.397 108 L N 2.242 123.522 121.223 0.095 0.000 2.298 108 L HA 0.549 4.889 4.340 0.000 0.000 0.268 108 L C -0.706 176.276 176.870 0.187 0.000 1.010 108 L CA -1.383 53.539 54.840 0.137 0.000 0.812 108 L CB 0.852 42.995 42.059 0.142 0.000 1.331 108 L HN 0.536 nan 8.230 nan 0.000 0.450 109 Y N 1.414 121.766 120.300 0.087 0.000 2.391 109 Y HA 0.674 5.224 4.550 0.000 0.000 0.341 109 Y C -1.541 174.433 175.900 0.123 0.000 0.965 109 Y CA -1.000 57.151 58.100 0.085 0.000 1.067 109 Y CB 1.718 40.215 38.460 0.062 0.000 1.199 109 Y HN 0.374 nan 8.280 nan 0.000 0.450 110 L N 5.854 126.741 121.223 -0.559 0.000 2.436 110 L HA 0.998 5.338 4.340 0.000 0.000 0.268 110 L C -0.791 175.720 176.870 -0.599 0.000 0.974 110 L CA -0.146 54.524 54.840 -0.283 0.000 0.826 110 L CB 1.999 44.022 42.059 -0.060 0.000 1.291 110 L HN 0.850 nan 8.230 nan 0.000 0.406 111 G N 2.539 111.211 108.800 -0.214 0.000 2.608 111 G HA2 0.929 4.889 3.960 0.000 0.000 0.291 111 G HA3 0.929 4.889 3.960 0.000 0.000 0.291 111 G C -2.146 172.661 174.900 -0.154 0.000 1.425 111 G CA -0.128 44.869 45.100 -0.171 0.000 0.787 111 G HN 1.133 nan 8.290 nan 0.000 0.484 112 A N -1.232 121.421 122.820 -0.278 0.000 2.605 112 A HA 0.991 5.311 4.320 0.000 0.000 0.294 112 A C -0.614 176.811 177.584 -0.265 0.000 1.062 112 A CA 0.029 51.733 52.037 -0.555 0.000 0.682 112 A CB 1.384 19.409 19.000 -1.625 0.000 1.278 112 A HN 2.368 nan 8.150 nan 0.000 0.410 113 V N -2.179 117.578 119.914 -0.262 0.000 3.230 113 V HA 0.848 4.968 4.120 0.000 0.000 0.302 113 V C -1.050 174.990 176.094 -0.090 0.000 1.421 113 V CA -0.893 61.371 62.300 -0.059 0.000 1.065 113 V CB 1.247 33.062 31.823 -0.014 0.000 1.097 113 V HN 1.110 nan 8.190 nan 0.000 0.460 114 V N 1.581 121.508 119.914 0.022 0.000 2.350 114 V HA 0.437 4.557 4.120 0.000 0.000 0.276 114 V C -0.477 175.618 176.094 0.002 0.000 1.028 114 V CA 0.161 62.467 62.300 0.010 0.000 0.860 114 V CB 0.914 32.777 31.823 0.066 0.000 0.990 114 V HN 0.998 nan 8.190 nan 0.000 0.453 115 D N 4.511 124.905 120.400 -0.009 0.000 2.393 115 D HA 0.203 4.843 4.640 0.000 0.000 0.232 115 D C 1.424 177.727 176.300 0.005 0.000 1.192 115 D CA -0.226 53.773 54.000 -0.002 0.000 0.882 115 D CB 0.717 41.516 40.800 -0.002 0.000 1.038 115 D HN 0.353 nan 8.370 nan 0.000 0.499 116 R N 2.133 122.636 120.500 0.007 0.000 2.127 116 R HA -0.141 4.199 4.340 0.000 0.000 0.238 116 R C 1.903 178.208 176.300 0.008 0.000 1.134 116 R CA 0.984 57.089 56.100 0.008 0.000 0.975 116 R CB -0.471 29.832 30.300 0.005 0.000 0.865 116 R HN 0.427 nan 8.270 nan 0.000 0.447 117 S N 0.840 116.544 115.700 0.007 0.000 2.355 117 S HA -0.112 4.358 4.470 0.000 0.000 0.222 117 S C 1.938 176.544 174.600 0.010 0.000 1.031 117 S CA 1.747 59.952 58.200 0.008 0.000 0.993 117 S CB -0.035 63.168 63.200 0.006 0.000 0.859 117 S HN 0.455 nan 8.310 nan 0.000 0.453 118 S N 0.070 115.777 115.700 0.012 0.000 2.540 118 S HA 0.354 4.824 4.470 0.000 0.000 0.218 118 S C 0.410 175.020 174.600 0.016 0.000 0.977 118 S CA -0.326 57.883 58.200 0.015 0.000 0.918 118 S CB -0.328 62.883 63.200 0.018 0.000 0.806 118 S HN 0.596 nan 8.310 nan 0.000 0.496 119 R N 1.165 121.674 120.500 0.015 0.000 3.267 119 R HA -0.104 4.236 4.340 0.000 0.000 0.254 119 R C -0.876 175.435 176.300 0.018 0.000 0.993 119 R CA 0.448 56.557 56.100 0.017 0.000 0.670 119 R CB -1.467 28.844 30.300 0.018 0.000 1.125 119 R HN 0.390 nan 8.270 nan 0.000 0.434 120 R N -0.717 119.789 120.500 0.011 0.000 2.764 120 R HA 0.429 4.769 4.340 0.000 0.000 0.270 120 R C -0.459 175.826 176.300 -0.025 0.000 1.014 120 R CA -1.053 55.050 56.100 0.006 0.000 0.904 120 R CB 1.344 31.654 30.300 0.018 0.000 1.236 120 R HN -0.025 nan 8.270 nan 0.000 0.466 121 V N 1.793 121.673 119.914 -0.057 0.000 2.530 121 V HA 0.342 4.462 4.120 0.000 0.000 0.282 121 V C -0.001 176.021 176.094 -0.121 0.000 1.048 121 V CA -0.341 61.846 62.300 -0.188 0.000 0.997 121 V CB 1.525 33.151 31.823 -0.328 0.000 0.987 121 V HN 0.374 nan 8.190 nan 0.000 0.477 122 V N 5.324 125.136 119.914 -0.170 0.000 2.735 122 V HA 0.544 4.664 4.120 0.000 0.000 0.310 122 V C -0.788 175.261 176.094 -0.074 0.000 1.061 122 V CA -0.694 61.592 62.300 -0.025 0.000 0.913 122 V CB 1.946 33.768 31.823 -0.002 0.000 1.005 122 V HN 0.630 nan 8.190 nan 0.000 0.428 123 F N 3.704 123.668 119.950 0.023 0.000 2.480 123 F HA 0.777 5.304 4.527 0.000 0.000 0.329 123 F C 0.210 176.082 175.800 0.121 0.000 1.091 123 F CA -0.525 57.525 58.000 0.085 0.000 0.972 123 F CB 1.991 41.118 39.000 0.211 0.000 1.150 123 F HN 0.267 nan 8.300 nan 0.000 0.467 124 M N 3.150 122.946 119.600 0.327 0.000 2.464 124 M HA 0.780 5.260 4.480 0.000 0.000 0.308 124 M C -0.929 175.612 176.300 0.402 0.000 1.127 124 M CA -0.724 54.759 55.300 0.306 0.000 0.913 124 M CB 2.359 35.107 32.600 0.247 0.000 1.689 124 M HN 0.583 nan 8.290 nan 0.000 0.445 125 A N 1.477 124.505 122.820 0.347 0.000 2.469 125 A HA 0.970 5.290 4.320 0.000 0.000 0.299 125 A C -0.979 176.786 177.584 0.302 0.000 1.098 125 A CA -0.680 51.585 52.037 0.380 0.000 0.737 125 A CB 2.156 21.354 19.000 0.330 0.000 1.312 125 A HN 0.746 nan 8.150 nan 0.000 0.414 126 S N -1.226 114.649 115.700 0.292 0.000 2.565 126 S HA 0.525 4.995 4.470 0.000 0.000 0.269 126 S C 0.553 175.238 174.600 0.143 0.000 1.153 126 S CA 0.299 58.595 58.200 0.159 0.000 0.835 126 S CB 1.075 64.289 63.200 0.025 0.000 1.122 126 S HN 1.099 nan 8.310 nan 0.000 0.462 127 T N 0.746 115.349 114.554 0.081 0.000 3.067 127 T HA 0.164 4.514 4.350 0.000 0.000 0.261 127 T C 0.236 174.963 174.700 0.046 0.000 1.110 127 T CA 0.351 62.487 62.100 0.060 0.000 1.113 127 T CB -0.159 68.731 68.868 0.037 0.000 0.917 127 T HN 0.476 nan 8.240 nan 0.000 0.499 128 E N 2.602 122.817 120.200 0.024 0.000 2.148 128 E HA 0.347 4.697 4.350 0.000 0.000 0.308 128 E C 0.590 177.222 176.600 0.052 0.000 1.278 128 E CA -0.276 56.130 56.400 0.010 0.000 1.368 128 E CB -0.169 29.504 29.700 -0.044 0.000 1.229 128 E HN 0.513 nan 8.360 nan 0.000 0.494 129 G N -0.773 108.079 108.800 0.087 0.000 2.476 129 G HA2 0.426 4.386 3.960 0.000 0.000 0.269 129 G HA3 0.426 4.386 3.960 0.000 0.000 0.269 129 G C 0.799 175.754 174.900 0.093 0.000 1.195 129 G CA -0.058 45.117 45.100 0.125 0.000 0.843 129 G HN 0.427 nan 8.290 nan 0.000 0.545 130 G N -1.627 107.240 108.800 0.112 0.000 2.142 130 G HA2 0.059 4.019 3.960 0.000 0.000 0.225 130 G HA3 0.059 4.019 3.960 0.000 0.000 0.225 130 G C -0.124 174.823 174.900 0.079 0.000 1.015 130 G CA 0.279 45.432 45.100 0.088 0.000 0.716 130 G HN 1.549 nan 8.290 nan 0.000 0.508 131 V N -1.082 118.883 119.914 0.086 0.000 3.225 131 V HA 0.502 4.622 4.120 0.000 0.000 0.293 131 V C -0.535 175.586 176.094 0.046 0.000 1.405 131 V CA -1.194 61.140 62.300 0.057 0.000 1.038 131 V CB 2.001 33.837 31.823 0.020 0.000 1.123 131 V HN 0.229 nan 8.190 nan 0.000 0.447 132 E N 1.618 121.842 120.200 0.040 0.000 2.606 132 E HA 0.046 4.396 4.350 0.000 0.000 0.248 132 E C 0.676 177.247 176.600 -0.049 0.000 1.005 132 E CA 0.252 56.669 56.400 0.030 0.000 0.946 132 E CB 0.346 30.063 29.700 0.029 0.000 0.928 132 E HN 0.492 nan 8.360 nan 0.000 0.494 133 I N 3.973 124.482 120.570 -0.101 0.000 2.264 133 I HA -0.287 3.883 4.170 0.000 0.000 0.248 133 I C 1.448 177.475 176.117 -0.151 0.000 1.111 133 I CA 1.375 62.524 61.300 -0.251 0.000 1.382 133 I CB -0.202 37.513 38.000 -0.475 0.000 1.060 133 I HN 0.591 nan 8.210 nan 0.000 0.418 134 E N -0.063 120.090 120.200 -0.079 0.000 2.114 134 E HA -0.299 4.051 4.350 0.000 0.000 0.199 134 E C 2.162 178.728 176.600 -0.057 0.000 1.008 134 E CA 1.618 57.986 56.400 -0.054 0.000 0.810 134 E CB -0.255 29.433 29.700 -0.020 0.000 0.739 134 E HN 0.488 nan 8.360 nan 0.000 0.456 135 K N 0.477 120.843 120.400 -0.057 0.000 1.973 135 K HA -0.122 4.198 4.320 0.000 0.000 0.212 135 K C 2.252 178.814 176.600 -0.065 0.000 1.047 135 K CA 1.443 57.697 56.287 -0.055 0.000 0.937 135 K CB -0.309 32.160 32.500 -0.052 0.000 0.721 135 K HN -0.036 nan 8.250 nan 0.000 0.440 136 V N 1.662 121.524 119.914 -0.087 0.000 2.370 136 V HA -0.330 3.790 4.120 0.000 0.000 0.252 136 V C 2.334 178.368 176.094 -0.100 0.000 1.068 136 V CA 2.104 64.342 62.300 -0.103 0.000 1.061 136 V CB -0.924 30.812 31.823 -0.144 0.000 0.656 136 V HN 0.415 nan 8.190 nan 0.000 0.455 137 A N 0.889 123.648 122.820 -0.101 0.000 1.858 137 A HA -0.261 4.059 4.320 0.000 0.000 0.216 137 A C 2.300 179.856 177.584 -0.048 0.000 1.190 137 A CA 1.939 53.928 52.037 -0.081 0.000 0.617 137 A CB -0.479 18.474 19.000 -0.078 0.000 0.827 137 A HN 0.788 nan 8.150 nan 0.000 0.443 138 E N -0.745 119.432 120.200 -0.039 0.000 2.158 138 E HA -0.135 4.215 4.350 0.000 0.000 0.191 138 E C 1.826 178.417 176.600 -0.015 0.000 0.982 138 E CA 1.168 57.553 56.400 -0.024 0.000 0.823 138 E CB -0.262 29.424 29.700 -0.023 0.000 0.766 138 E HN 0.722 nan 8.360 nan 0.000 0.468 139 E N 0.575 120.763 120.200 -0.020 0.000 2.122 139 E HA -0.047 4.303 4.350 0.000 0.000 0.190 139 E C 0.458 177.067 176.600 0.015 0.000 0.977 139 E CA 1.429 57.825 56.400 -0.008 0.000 0.820 139 E CB 0.512 30.200 29.700 -0.019 0.000 0.770 139 E HN 0.319 nan 8.360 nan 0.000 0.462 140 T N -1.718 112.835 114.554 -0.001 0.000 3.839 140 T HA 0.244 4.594 4.350 0.000 0.000 0.230 140 T C -2.162 172.523 174.700 -0.025 0.000 1.095 140 T CA -1.231 60.884 62.100 0.025 0.000 1.470 140 T CB 1.011 69.832 68.868 -0.078 0.000 0.881 140 T HN -0.089 nan 8.240 nan 0.000 0.637 141 P HA -0.204 nan 4.420 nan 0.000 0.221 141 P C 1.132 178.422 177.300 -0.017 0.000 1.141 141 P CA 1.238 64.332 63.100 -0.010 0.000 0.794 141 P CB -0.319 31.389 31.700 0.013 0.000 0.764 142 H N -1.215 117.802 119.070 -0.088 0.000 2.543 142 H HA 0.181 4.737 4.556 0.000 0.000 0.269 142 H C 1.174 176.401 175.328 -0.169 0.000 1.005 142 H CA 0.009 55.997 56.048 -0.100 0.000 1.146 142 H CB -0.745 28.988 29.762 -0.047 0.000 1.353 142 H HN 0.216 nan 8.280 nan 0.000 0.595 143 L N 0.914 121.856 121.223 -0.468 0.000 2.910 143 L HA 0.372 4.712 4.340 0.000 0.000 0.252 143 L C -0.075 176.536 176.870 -0.432 0.000 1.195 143 L CA 0.036 54.600 54.840 -0.459 0.000 1.003 143 L CB 0.489 42.307 42.059 -0.402 0.000 1.328 143 L HN 0.096 nan 8.230 nan 0.000 0.540 144 I N 0.158 120.460 120.570 -0.447 0.000 2.420 144 I HA 0.252 4.422 4.170 0.000 0.000 0.282 144 I C -0.297 175.616 176.117 -0.339 0.000 1.019 144 I CA -0.465 60.648 61.300 -0.312 0.000 1.130 144 I CB 1.074 38.964 38.000 -0.184 0.000 1.262 144 I HN 0.085 nan 8.210 nan 0.000 0.454 145 H N 6.033 125.120 119.070 0.028 0.000 2.481 145 H HA 0.572 5.128 4.556 0.000 0.000 0.339 145 H C -0.654 174.713 175.328 0.066 0.000 1.131 145 H CA -0.596 55.474 56.048 0.037 0.000 1.301 145 H CB 1.591 31.365 29.762 0.020 0.000 1.476 145 H HN 0.440 nan 8.280 nan 0.000 0.529 146 K N 0.873 121.375 120.400 0.169 0.000 2.482 146 K HA 0.612 4.932 4.320 0.000 0.000 0.257 146 K C -1.057 175.612 176.600 0.116 0.000 0.969 146 K CA -0.967 55.405 56.287 0.142 0.000 0.842 146 K CB 3.008 35.570 32.500 0.104 0.000 1.359 146 K HN 0.386 nan 8.250 nan 0.000 0.441 147 V N -2.472 117.514 119.914 0.121 0.000 3.049 147 V HA 0.905 5.026 4.120 0.000 0.000 0.309 147 V C -1.326 174.843 176.094 0.125 0.000 1.148 147 V CA -1.141 61.209 62.300 0.083 0.000 0.990 147 V CB 1.703 33.518 31.823 -0.012 0.000 1.039 147 V HN 0.898 nan 8.190 nan 0.000 0.430 148 A N 3.387 126.266 122.820 0.099 0.000 2.330 148 A HA 0.837 5.157 4.320 0.000 0.000 0.313 148 A C -0.534 177.107 177.584 0.095 0.000 1.124 148 A CA -0.758 51.339 52.037 0.100 0.000 0.774 148 A CB 1.032 20.074 19.000 0.069 0.000 1.198 148 A HN 1.013 nan 8.150 nan 0.000 0.465 149 L N 2.039 123.324 121.223 0.103 0.000 2.462 149 L HA 0.091 4.431 4.340 0.000 0.000 0.272 149 L C 0.080 176.982 176.870 0.053 0.000 1.166 149 L CA -0.255 54.631 54.840 0.077 0.000 0.880 149 L CB 0.313 42.410 42.059 0.063 0.000 1.142 149 L HN 0.724 nan 8.230 nan 0.000 0.473 150 D N 5.935 126.367 120.400 0.053 0.000 2.343 150 D HA 0.100 4.740 4.640 0.000 0.000 0.255 150 D C -1.370 174.956 176.300 0.043 0.000 1.187 150 D CA -1.473 52.559 54.000 0.054 0.000 0.875 150 D CB 1.133 41.973 40.800 0.068 0.000 1.136 150 D HN 0.260 nan 8.370 nan 0.000 0.469 151 P HA -0.065 nan 4.420 nan 0.000 0.242 151 P C 0.962 178.284 177.300 0.035 0.000 1.197 151 P CA 0.141 63.263 63.100 0.036 0.000 0.765 151 P CB 0.350 32.071 31.700 0.034 0.000 0.936 152 L N 0.505 121.751 121.223 0.038 0.000 2.408 152 L HA 0.128 4.468 4.340 0.000 0.000 0.215 152 L C 1.753 178.646 176.870 0.038 0.000 1.081 152 L CA 1.882 56.744 54.840 0.037 0.000 0.840 152 L CB -0.798 41.284 42.059 0.038 0.000 1.002 152 L HN -0.024 nan 8.230 nan 0.000 0.468 153 T N -4.009 110.571 114.554 0.042 0.000 3.004 153 T HA 0.562 4.912 4.350 0.000 0.000 0.266 153 T C 0.971 175.690 174.700 0.032 0.000 0.986 153 T CA 0.176 62.302 62.100 0.043 0.000 0.902 153 T CB -0.075 68.829 68.868 0.062 0.000 1.118 153 T HN 0.575 nan 8.240 nan 0.000 0.522 154 G N 2.880 111.696 108.800 0.026 0.000 2.796 154 G HA2 -0.055 3.905 3.960 0.000 0.000 0.226 154 G HA3 -0.055 3.905 3.960 0.000 0.000 0.226 154 G C -2.829 172.068 174.900 -0.004 0.000 1.381 154 G CA -0.564 44.542 45.100 0.009 0.000 0.867 154 G HN 0.494 nan 8.290 nan 0.000 0.552 155 P HA 0.427 nan 4.420 nan 0.000 0.272 155 P C -0.348 176.941 177.300 -0.018 0.000 1.223 155 P CA 0.175 63.245 63.100 -0.050 0.000 0.784 155 P CB 0.816 32.370 31.700 -0.244 0.000 0.923 156 M N 2.275 121.869 119.600 -0.009 0.000 2.501 156 M HA 0.264 4.745 4.480 0.000 0.000 0.293 156 M C -1.927 174.320 176.300 -0.088 0.000 1.192 156 M CA -2.492 52.774 55.300 -0.056 0.000 0.886 156 M CB 1.783 34.319 32.600 -0.108 0.000 1.710 156 M HN 0.032 nan 8.290 nan 0.000 0.457 157 P HA -0.237 nan 4.420 nan 0.000 0.214 157 P C 1.409 178.663 177.300 -0.077 0.000 1.172 157 P CA 2.144 65.245 63.100 0.002 0.000 0.925 157 P CB -0.448 31.282 31.700 0.051 0.000 0.793 158 Y N 0.336 120.635 120.300 -0.002 0.000 2.219 158 Y HA -0.287 4.263 4.550 0.000 0.000 0.283 158 Y C 1.871 177.718 175.900 -0.089 0.000 1.191 158 Y CA 1.493 59.580 58.100 -0.021 0.000 1.199 158 Y CB -1.962 36.497 38.460 -0.002 0.000 0.972 158 Y HN 0.139 nan 8.280 nan 0.000 0.527 159 Q N 0.334 119.719 119.800 -0.693 0.000 2.123 159 Q HA 0.001 4.341 4.340 0.000 0.000 0.199 159 Q C 2.646 178.206 176.000 -0.733 0.000 0.966 159 Q CA 1.007 56.407 55.803 -0.672 0.000 0.845 159 Q CB -0.452 27.829 28.738 -0.761 0.000 0.907 159 Q HN 0.695 nan 8.270 nan 0.000 0.439 160 G N 1.260 109.597 108.800 -0.772 0.000 2.402 160 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 160 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 160 G C 1.448 176.210 174.900 -0.230 0.000 1.162 160 G CA 0.344 45.065 45.100 -0.631 0.000 0.777 160 G HN 0.152 nan 8.290 nan 0.000 0.539 161 R N 0.181 120.583 120.500 -0.163 0.000 2.073 161 R HA -0.056 4.284 4.340 0.000 0.000 0.234 161 R C 2.477 178.682 176.300 -0.159 0.000 1.134 161 R CA 1.428 57.429 56.100 -0.166 0.000 0.952 161 R CB -0.409 29.896 30.300 0.009 0.000 0.850 161 R HN 0.517 nan 8.270 nan 0.000 0.433 162 E N 0.962 121.141 120.200 -0.035 0.000 2.114 162 E HA -0.230 4.120 4.350 0.000 0.000 0.199 162 E C 1.896 178.433 176.600 -0.105 0.000 1.008 162 E CA 1.372 57.781 56.400 0.016 0.000 0.810 162 E CB -0.063 29.652 29.700 0.025 0.000 0.739 162 E HN 0.281 nan 8.360 nan 0.000 0.456 163 L N -0.081 121.010 121.223 -0.222 0.000 2.044 163 L HA -0.077 4.263 4.340 0.000 0.000 0.205 163 L C 2.709 179.276 176.870 -0.505 0.000 1.075 163 L CA 0.780 55.456 54.840 -0.274 0.000 0.747 163 L CB -0.629 41.328 42.059 -0.170 0.000 0.903 163 L HN 0.236 nan 8.230 nan 0.000 0.435 164 A N 0.313 122.700 122.820 -0.721 0.000 1.927 164 A HA -0.268 4.052 4.320 0.000 0.000 0.220 164 A C 2.026 179.214 177.584 -0.660 0.000 1.185 164 A CA 2.025 53.463 52.037 -0.998 0.000 0.639 164 A CB -0.818 17.713 19.000 -0.782 0.000 0.820 164 A HN 0.311 nan 8.150 nan 0.000 0.451 165 F N -0.126 119.642 119.950 -0.304 0.000 2.187 165 F HA 0.005 4.532 4.527 0.000 0.000 0.295 165 F C 2.245 177.897 175.800 -0.248 0.000 1.091 165 F CA 1.425 59.291 58.000 -0.224 0.000 1.308 165 F CB -0.341 38.565 39.000 -0.157 0.000 1.030 165 F HN 0.123 nan 8.300 nan 0.000 0.487 166 K N 0.194 120.511 120.400 -0.138 0.000 2.360 166 K HA -0.105 4.215 4.320 0.000 0.000 0.201 166 K C 1.760 178.164 176.600 -0.326 0.000 1.046 166 K CA 0.889 56.972 56.287 -0.339 0.000 0.940 166 K CB -0.363 31.703 32.500 -0.723 0.000 0.748 166 K HN 0.331 nan 8.250 nan 0.000 0.465 167 L N -0.134 120.928 121.223 -0.269 0.000 2.558 167 L HA 0.062 4.402 4.340 0.000 0.000 0.225 167 L C 0.938 177.741 176.870 -0.112 0.000 1.128 167 L CA 0.250 54.981 54.840 -0.181 0.000 0.868 167 L CB -0.162 41.738 42.059 -0.266 0.000 1.006 167 L HN 0.362 nan 8.230 nan 0.000 0.454 168 G N 1.076 109.826 108.800 -0.082 0.000 2.225 168 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 168 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 168 G C 0.026 174.908 174.900 -0.030 0.000 1.060 168 G CA -0.027 45.062 45.100 -0.019 0.000 0.833 168 G HN 0.238 nan 8.290 nan 0.000 0.498 169 L N -0.402 120.766 121.223 -0.092 0.000 2.416 169 L HA 0.849 5.189 4.340 0.000 0.000 0.262 169 L C 0.651 177.489 176.870 -0.053 0.000 1.093 169 L CA -0.772 54.007 54.840 -0.102 0.000 0.801 169 L CB 1.280 43.219 42.059 -0.200 0.000 1.191 169 L HN 0.576 nan 8.230 nan 0.000 0.459 170 E N -0.041 120.143 120.200 -0.026 0.000 2.407 170 E HA 0.632 4.982 4.350 0.000 0.000 0.279 170 E C -0.267 176.339 176.600 0.010 0.000 1.012 170 E CA -0.455 55.965 56.400 0.033 0.000 0.800 170 E CB 1.964 31.711 29.700 0.079 0.000 1.276 170 E HN 0.731 nan 8.360 nan 0.000 0.452 171 G N 2.618 111.436 108.800 0.030 0.000 2.496 171 G HA2 -0.403 3.557 3.960 0.000 0.000 0.243 171 G HA3 -0.403 3.557 3.960 0.000 0.000 0.243 171 G C 0.559 175.459 174.900 -0.001 0.000 1.176 171 G CA 0.435 45.546 45.100 0.018 0.000 0.940 171 G HN 0.859 nan 8.290 nan 0.000 0.573 172 K N 0.559 120.959 120.400 -0.001 0.000 2.288 172 K HA 0.326 4.646 4.320 0.000 0.000 0.201 172 K C 2.434 179.028 176.600 -0.010 0.000 1.048 172 K CA 1.550 57.835 56.287 -0.004 0.000 0.956 172 K CB -0.152 32.349 32.500 0.001 0.000 0.746 172 K HN 0.415 nan 8.250 nan 0.000 0.461 173 L N 1.275 122.489 121.223 -0.014 0.000 2.447 173 L HA -0.122 4.218 4.340 0.000 0.000 0.225 173 L C 1.889 178.746 176.870 -0.022 0.000 1.148 173 L CA 0.333 55.167 54.840 -0.009 0.000 0.808 173 L CB -0.109 41.940 42.059 -0.016 0.000 0.928 173 L HN 0.116 nan 8.230 nan 0.000 0.448 174 V N -1.365 118.504 119.914 -0.075 0.000 2.426 174 V HA -0.142 3.979 4.120 0.000 0.000 0.242 174 V C 2.322 178.388 176.094 -0.047 0.000 1.036 174 V CA 0.904 63.116 62.300 -0.147 0.000 1.044 174 V CB -0.228 31.419 31.823 -0.294 0.000 0.688 174 V HN 0.394 nan 8.190 nan 0.000 0.462 175 Q N 0.271 120.053 119.800 -0.030 0.000 2.061 175 Q HA -0.271 4.069 4.340 0.000 0.000 0.204 175 Q C 2.199 178.202 176.000 0.005 0.000 0.984 175 Q CA 1.883 57.682 55.803 -0.007 0.000 0.846 175 Q CB -0.572 28.164 28.738 -0.004 0.000 0.902 175 Q HN 0.682 nan 8.270 nan 0.000 0.421 176 Q N -0.330 119.475 119.800 0.009 0.000 2.030 176 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 176 Q C 1.994 177.992 176.000 -0.003 0.000 0.986 176 Q CA 1.370 57.173 55.803 -0.000 0.000 0.843 176 Q CB -0.353 28.388 28.738 0.006 0.000 0.904 176 Q HN 0.294 nan 8.270 nan 0.000 0.420 177 F N 1.469 121.368 119.950 -0.086 0.000 2.161 177 F HA -0.220 4.307 4.527 0.000 0.000 0.300 177 F C 2.165 177.925 175.800 -0.066 0.000 1.089 177 F CA 1.651 59.599 58.000 -0.087 0.000 1.282 177 F CB -0.227 38.699 39.000 -0.123 0.000 1.010 177 F HN -0.029 nan 8.300 nan 0.000 0.485 178 T N 0.068 114.685 114.554 0.105 0.000 2.821 178 T HA -0.193 4.157 4.350 0.000 0.000 0.267 178 T C 2.025 176.718 174.700 -0.011 0.000 1.046 178 T CA 1.430 63.569 62.100 0.066 0.000 1.139 178 T CB -0.250 68.645 68.868 0.045 0.000 0.871 178 T HN 0.223 nan 8.240 nan 0.000 0.454 179 K N 0.671 121.041 120.400 -0.051 0.000 2.032 179 K HA -0.050 4.270 4.320 0.000 0.000 0.209 179 K C 2.217 178.732 176.600 -0.141 0.000 1.048 179 K CA 1.278 57.521 56.287 -0.074 0.000 0.927 179 K CB -0.296 32.167 32.500 -0.061 0.000 0.712 179 K HN 0.318 nan 8.250 nan 0.000 0.441 180 I N 0.335 120.775 120.570 -0.217 0.000 2.226 180 I HA -0.272 3.898 4.170 0.000 0.000 0.245 180 I C 2.253 178.170 176.117 -0.333 0.000 1.100 180 I CA 1.009 62.127 61.300 -0.302 0.000 1.374 180 I CB -0.345 37.412 38.000 -0.404 0.000 1.057 180 I HN 0.166 nan 8.210 nan 0.000 0.413 181 F N 1.695 121.342 119.950 -0.506 0.000 2.069 181 F HA -0.277 4.250 4.527 0.000 0.000 0.298 181 F C 2.549 178.099 175.800 -0.417 0.000 1.113 181 F CA 1.787 59.474 58.000 -0.522 0.000 1.214 181 F CB -0.264 38.453 39.000 -0.472 0.000 0.978 181 F HN -0.090 nan 8.300 nan 0.000 0.474 182 M N 0.649 120.015 119.600 -0.390 0.000 2.202 182 M HA -0.111 4.369 4.480 0.000 0.000 0.262 182 M C 2.408 178.494 176.300 -0.356 0.000 1.063 182 M CA 1.398 56.448 55.300 -0.418 0.000 1.097 182 M CB -2.228 30.291 32.600 -0.135 0.000 1.382 182 M HN 0.390 nan 8.290 nan 0.000 0.413 183 G N 0.516 109.151 108.800 -0.275 0.000 2.505 183 G HA2 -0.132 3.828 3.960 0.000 0.000 0.214 183 G HA3 -0.132 3.828 3.960 0.000 0.000 0.214 183 G C 1.585 176.341 174.900 -0.239 0.000 1.237 183 G CA 0.319 45.302 45.100 -0.195 0.000 0.802 183 G HN 0.396 nan 8.290 nan 0.000 0.549 184 L N 1.050 122.132 121.223 -0.236 0.000 2.051 184 L HA -0.222 4.118 4.340 0.000 0.000 0.214 184 L C 3.420 180.300 176.870 0.017 0.000 1.076 184 L CA 1.327 56.111 54.840 -0.092 0.000 0.758 184 L CB -0.542 41.524 42.059 0.012 0.000 0.890 184 L HN 0.332 nan 8.230 nan 0.000 0.433 185 A N -0.539 122.165 122.820 -0.192 0.000 1.902 185 A HA -0.204 4.116 4.320 0.000 0.000 0.217 185 A C 2.367 179.907 177.584 -0.074 0.000 1.181 185 A CA 2.378 54.323 52.037 -0.154 0.000 0.623 185 A CB -0.878 17.638 19.000 -0.807 0.000 0.818 185 A HN 0.416 nan 8.150 nan 0.000 0.443 186 T N 0.495 114.953 114.554 -0.160 0.000 2.643 186 T HA -0.121 4.229 4.350 0.000 0.000 0.264 186 T C 1.799 176.436 174.700 -0.106 0.000 1.045 186 T CA 1.583 63.627 62.100 -0.093 0.000 1.155 186 T CB -0.511 68.318 68.868 -0.064 0.000 0.863 186 T HN 0.421 nan 8.240 nan 0.000 0.420 187 I N 0.436 120.833 120.570 -0.288 0.000 2.229 187 I HA -0.238 3.932 4.170 0.000 0.000 0.250 187 I C 2.111 178.143 176.117 -0.142 0.000 1.096 187 I CA 1.450 62.515 61.300 -0.393 0.000 1.358 187 I CB -0.464 37.261 38.000 -0.458 0.000 1.047 187 I HN 0.134 nan 8.210 nan 0.000 0.422 188 F N 1.263 121.126 119.950 -0.144 0.000 2.102 188 F HA -0.208 4.319 4.527 0.000 0.000 0.298 188 F C 2.208 177.958 175.800 -0.084 0.000 1.105 188 F CA 1.747 59.686 58.000 -0.101 0.000 1.239 188 F CB -0.157 38.805 39.000 -0.064 0.000 0.991 188 F HN -0.118 nan 8.300 nan 0.000 0.474 189 L N -0.748 120.606 121.223 0.219 0.000 2.131 189 L HA -0.111 4.229 4.340 0.000 0.000 0.206 189 L C 2.291 179.174 176.870 0.023 0.000 1.087 189 L CA 1.201 56.121 54.840 0.133 0.000 0.767 189 L CB -0.746 41.376 42.059 0.105 0.000 0.917 189 L HN 0.128 nan 8.230 nan 0.000 0.441 190 E N 0.105 120.305 120.200 -0.001 0.000 2.072 190 E HA -0.101 4.249 4.350 0.000 0.000 0.190 190 E C 1.621 178.193 176.600 -0.048 0.000 0.982 190 E CA 0.614 57.012 56.400 -0.003 0.000 0.803 190 E CB 0.257 29.991 29.700 0.056 0.000 0.755 190 E HN 0.259 nan 8.360 nan 0.000 0.453 191 R N 1.016 121.455 120.500 -0.102 0.000 2.356 191 R HA 0.061 4.401 4.340 0.000 0.000 0.234 191 R C -0.424 175.757 176.300 -0.198 0.000 0.929 191 R CA 0.004 56.023 56.100 -0.136 0.000 1.084 191 R CB -0.429 29.782 30.300 -0.149 0.000 1.105 191 R HN 0.105 nan 8.270 nan 0.000 0.515 192 D N 1.463 121.744 120.400 -0.199 0.000 2.927 192 D HA -0.180 4.460 4.640 0.000 0.000 0.236 192 D C -0.497 175.600 176.300 -0.339 0.000 1.163 192 D CA 0.764 54.630 54.000 -0.223 0.000 0.801 192 D CB -0.593 40.094 40.800 -0.189 0.000 0.975 192 D HN 0.209 nan 8.370 nan 0.000 0.413 193 L N -0.336 120.520 121.223 -0.612 0.000 2.416 193 L HA 0.563 4.903 4.340 0.000 0.000 0.262 193 L C 1.592 177.997 176.870 -0.776 0.000 1.093 193 L CA -0.289 54.082 54.840 -0.783 0.000 0.801 193 L CB 1.258 42.660 42.059 -1.096 0.000 1.191 193 L HN 0.166 nan 8.230 nan 0.000 0.459 194 A N 1.624 124.165 122.820 -0.466 0.000 2.192 194 A HA 0.442 4.762 4.320 0.000 0.000 0.208 194 A C 0.033 177.612 177.584 -0.008 0.000 1.220 194 A CA 0.168 52.103 52.037 -0.169 0.000 0.900 194 A CB 0.592 19.526 19.000 -0.110 0.000 0.937 194 A HN 0.566 nan 8.150 nan 0.000 0.487 195 L N -1.114 120.050 121.223 -0.099 0.000 2.672 195 L HA 0.666 5.006 4.340 0.000 0.000 0.256 195 L C -2.372 174.506 176.870 0.014 0.000 0.946 195 L CA -0.758 54.120 54.840 0.062 0.000 0.889 195 L CB 1.547 43.608 42.059 0.004 0.000 1.441 195 L HN 0.095 nan 8.230 nan 0.000 0.418 196 I N 2.507 123.112 120.570 0.060 0.000 2.769 196 I HA 0.549 4.719 4.170 0.000 0.000 0.298 196 I C -1.196 174.904 176.117 -0.029 0.000 1.128 196 I CA -0.391 60.917 61.300 0.015 0.000 1.031 196 I CB 2.258 40.284 38.000 0.044 0.000 1.235 196 I HN 0.720 nan 8.210 nan 0.000 0.423 197 E N 5.883 126.064 120.200 -0.031 0.000 2.551 197 E HA 0.266 4.616 4.350 0.000 0.000 0.321 197 E C -1.664 174.879 176.600 -0.094 0.000 0.975 197 E CA -0.449 55.894 56.400 -0.095 0.000 0.784 197 E CB 0.936 30.636 29.700 0.000 0.000 1.493 197 E HN 0.393 nan 8.360 nan 0.000 0.385 198 I N 3.993 124.456 120.570 -0.177 0.000 2.269 198 I HA 0.309 4.479 4.170 0.000 0.000 0.293 198 I C -0.153 175.864 176.117 -0.167 0.000 1.106 198 I CA -0.354 60.880 61.300 -0.111 0.000 1.248 198 I CB -0.127 37.785 38.000 -0.145 0.000 1.444 198 I HN 0.436 nan 8.210 nan 0.000 0.497 199 N N 9.505 128.174 118.700 -0.052 0.000 2.533 199 N HA 0.417 5.157 4.740 0.000 0.000 0.289 199 N C -3.094 172.454 175.510 0.063 0.000 1.103 199 N CA -1.224 51.841 53.050 0.026 0.000 0.877 199 N CB 3.261 41.835 38.487 0.146 0.000 1.419 199 N HN 0.193 nan 8.380 nan 0.000 0.517 200 P HA 0.242 nan 4.420 nan 0.000 0.288 200 P C -0.778 176.539 177.300 0.028 0.000 1.267 200 P CA -0.739 62.397 63.100 0.059 0.000 0.815 200 P CB 1.787 33.526 31.700 0.065 0.000 0.989 201 L N 4.736 125.973 121.223 0.023 0.000 2.259 201 L HA 0.278 4.619 4.340 0.000 0.000 0.288 201 L C -0.632 176.259 176.870 0.035 0.000 1.051 201 L CA -0.445 54.399 54.840 0.006 0.000 0.824 201 L CB 0.291 42.355 42.059 0.007 0.000 1.206 201 L HN 0.066 nan 8.230 nan 0.000 0.429 202 V N 6.037 125.965 119.914 0.023 0.000 2.837 202 V HA 0.448 4.568 4.120 0.000 0.000 0.310 202 V C 0.338 176.448 176.094 0.026 0.000 1.059 202 V CA -0.563 61.754 62.300 0.028 0.000 1.004 202 V CB 1.907 33.743 31.823 0.022 0.000 1.045 202 V HN 0.576 nan 8.190 nan 0.000 0.465 203 I N 2.611 123.197 120.570 0.026 0.000 2.382 203 I HA 0.277 4.447 4.170 0.000 0.000 0.285 203 I C 0.590 176.715 176.117 0.014 0.000 1.007 203 I CA -0.384 60.929 61.300 0.021 0.000 1.142 203 I CB 1.768 39.782 38.000 0.023 0.000 1.289 203 I HN 0.757 nan 8.210 nan 0.000 0.453 204 T N 2.267 116.826 114.554 0.009 0.000 2.795 204 T HA 0.150 4.500 4.350 0.000 0.000 0.314 204 T C 1.224 175.926 174.700 0.003 0.000 1.069 204 T CA -0.538 61.565 62.100 0.004 0.000 1.071 204 T CB 1.331 70.199 68.868 0.001 0.000 0.988 204 T HN 0.436 nan 8.240 nan 0.000 0.543 205 K N 1.161 121.561 120.400 -0.000 0.000 2.032 205 K HA -0.142 4.179 4.320 0.000 0.000 0.209 205 K C 2.234 178.833 176.600 -0.001 0.000 1.048 205 K CA 1.630 57.916 56.287 -0.001 0.000 0.927 205 K CB -0.505 31.992 32.500 -0.005 0.000 0.712 205 K HN 0.677 nan 8.250 nan 0.000 0.441 206 Q N -0.489 119.310 119.800 -0.002 0.000 2.561 206 Q HA 0.026 4.366 4.340 0.000 0.000 0.217 206 Q C 0.649 176.649 176.000 0.000 0.000 0.980 206 Q CA 0.813 56.614 55.803 -0.002 0.000 0.927 206 Q CB -0.150 28.586 28.738 -0.003 0.000 0.980 206 Q HN 0.514 nan 8.270 nan 0.000 0.525 207 G N 0.438 109.239 108.800 0.002 0.000 2.212 207 G HA2 -0.198 3.762 3.960 0.000 0.000 0.255 207 G HA3 -0.198 3.762 3.960 0.000 0.000 0.255 207 G C -0.850 174.052 174.900 0.004 0.000 1.062 207 G CA 0.115 45.217 45.100 0.003 0.000 0.815 207 G HN 0.283 nan 8.290 nan 0.000 0.497 208 D N -0.729 119.674 120.400 0.004 0.000 2.490 208 D HA 0.578 5.218 4.640 0.000 0.000 0.232 208 D C 0.491 176.794 176.300 0.006 0.000 1.053 208 D CA -0.604 53.398 54.000 0.003 0.000 0.914 208 D CB 1.641 42.440 40.800 -0.002 0.000 1.431 208 D HN 0.141 nan 8.370 nan 0.000 0.483 209 L N 1.198 122.423 121.223 0.004 0.000 2.334 209 L HA 0.595 4.935 4.340 0.000 0.000 0.277 209 L C -0.015 176.841 176.870 -0.022 0.000 1.075 209 L CA -0.537 54.304 54.840 0.001 0.000 0.804 209 L CB 1.169 43.231 42.059 0.007 0.000 1.174 209 L HN 0.260 nan 8.230 nan 0.000 0.438 210 I N 1.361 121.916 120.570 -0.025 0.000 2.710 210 I HA 0.218 4.388 4.170 0.000 0.000 0.290 210 I C -1.021 175.074 176.117 -0.037 0.000 1.318 210 I CA -0.361 60.919 61.300 -0.033 0.000 1.045 210 I CB 1.653 39.646 38.000 -0.012 0.000 1.307 210 I HN 0.577 nan 8.210 nan 0.000 0.424 211 C N 7.201 126.465 119.300 -0.060 0.000 2.464 211 C HA 0.235 4.695 4.460 0.000 0.000 0.370 211 C C 1.357 176.362 174.990 0.026 0.000 1.267 211 C CA -0.388 58.600 59.018 -0.050 0.000 1.781 211 C CB -0.039 27.620 27.740 -0.135 0.000 2.431 211 C HN 0.658 nan 8.230 nan 0.000 0.556 212 L N 2.233 123.476 121.223 0.032 0.000 2.529 212 L HA 0.257 4.597 4.340 0.000 0.000 0.223 212 L C 0.450 177.363 176.870 0.071 0.000 1.113 212 L CA 1.369 56.239 54.840 0.051 0.000 0.861 212 L CB -0.341 41.742 42.059 0.039 0.000 1.012 212 L HN 0.783 nan 8.230 nan 0.000 0.461 213 D N -1.816 118.635 120.400 0.084 0.000 2.769 213 D HA 0.530 5.170 4.640 0.000 0.000 0.219 213 D C -0.684 175.684 176.300 0.113 0.000 1.245 213 D CA -0.152 53.900 54.000 0.088 0.000 0.801 213 D CB 1.591 42.428 40.800 0.062 0.000 1.598 213 D HN -0.052 nan 8.370 nan 0.000 0.485 214 G N 2.083 110.945 108.800 0.104 0.000 2.701 214 G HA2 0.577 4.538 3.960 0.000 0.000 0.300 214 G HA3 0.577 4.538 3.960 0.000 0.000 0.300 214 G C -1.250 173.651 174.900 0.002 0.000 1.410 214 G CA -0.754 44.412 45.100 0.110 0.000 1.014 214 G HN 0.320 nan 8.290 nan 0.000 0.509 215 K N 2.066 122.462 120.400 -0.008 0.000 2.358 215 K HA 0.503 4.823 4.320 0.000 0.000 0.260 215 K C -0.827 175.718 176.600 -0.091 0.000 0.956 215 K CA -0.547 55.701 56.287 -0.065 0.000 0.834 215 K CB 1.850 34.324 32.500 -0.044 0.000 1.102 215 K HN 0.297 nan 8.250 nan 0.000 0.431 216 L N 1.769 122.895 121.223 -0.162 0.000 2.346 216 L HA 0.594 4.934 4.340 0.000 0.000 0.274 216 L C 0.271 177.012 176.870 -0.214 0.000 1.007 216 L CA -0.965 53.767 54.840 -0.181 0.000 0.818 216 L CB 2.119 44.045 42.059 -0.222 0.000 1.284 216 L HN 0.708 nan 8.230 nan 0.000 0.424 217 G N 1.511 110.190 108.800 -0.201 0.000 2.609 217 G HA2 0.691 4.651 3.960 0.000 0.000 0.308 217 G HA3 0.691 4.651 3.960 0.000 0.000 0.308 217 G C -1.041 173.722 174.900 -0.228 0.000 1.369 217 G CA -0.295 44.684 45.100 -0.203 0.000 0.958 217 G HN 0.706 nan 8.290 nan 0.000 0.499 218 A N 1.872 124.565 122.820 -0.211 0.000 2.320 218 A HA 0.673 4.993 4.320 0.000 0.000 0.334 218 A C -0.503 176.983 177.584 -0.163 0.000 1.147 218 A CA -0.629 51.281 52.037 -0.212 0.000 0.820 218 A CB 1.469 20.355 19.000 -0.190 0.000 1.218 218 A HN 0.585 nan 8.150 nan 0.000 0.482 219 D N 1.623 121.926 120.400 -0.162 0.000 2.352 219 D HA 0.361 5.001 4.640 0.000 0.000 0.245 219 D C 1.492 177.746 176.300 -0.076 0.000 1.224 219 D CA 0.786 54.722 54.000 -0.107 0.000 0.879 219 D CB 0.775 41.515 40.800 -0.100 0.000 1.057 219 D HN 0.507 nan 8.370 nan 0.000 0.491 220 G N 4.232 113.002 108.800 -0.051 0.000 2.503 220 G HA2 -0.375 3.585 3.960 0.000 0.000 0.221 220 G HA3 -0.375 3.585 3.960 0.000 0.000 0.221 220 G C 1.516 176.426 174.900 0.017 0.000 1.131 220 G CA 0.445 45.533 45.100 -0.021 0.000 0.756 220 G HN 0.476 nan 8.290 nan 0.000 0.572 221 N N 0.833 119.552 118.700 0.030 0.000 2.289 221 N HA 0.006 4.746 4.740 0.000 0.000 0.184 221 N C 2.040 177.649 175.510 0.165 0.000 1.016 221 N CA 1.074 54.181 53.050 0.096 0.000 0.872 221 N CB -0.226 38.310 38.487 0.081 0.000 0.973 221 N HN 0.360 nan 8.380 nan 0.000 0.433 222 A N -0.219 122.605 122.820 0.007 0.000 2.275 222 A HA 0.206 4.526 4.320 0.000 0.000 0.212 222 A C 1.849 179.241 177.584 -0.319 0.000 1.201 222 A CA -0.176 51.737 52.037 -0.207 0.000 0.843 222 A CB -0.258 18.603 19.000 -0.232 0.000 0.873 222 A HN 0.158 nan 8.150 nan 0.000 0.492 223 L N -0.574 120.593 121.223 -0.093 0.000 2.129 223 L HA -0.237 4.103 4.340 0.000 0.000 0.212 223 L C 2.457 179.291 176.870 -0.061 0.000 1.087 223 L CA 1.889 56.684 54.840 -0.075 0.000 0.757 223 L CB -0.945 41.113 42.059 -0.002 0.000 0.896 223 L HN 0.767 nan 8.230 nan 0.000 0.434 224 F N 1.421 121.358 119.950 -0.021 0.000 2.373 224 F HA -0.165 4.362 4.527 0.000 0.000 0.300 224 F C 2.102 177.893 175.800 -0.015 0.000 1.080 224 F CA 0.773 58.763 58.000 -0.016 0.000 1.417 224 F CB -0.651 38.341 39.000 -0.013 0.000 1.070 224 F HN 0.087 nan 8.300 nan 0.000 0.546 225 R N -0.210 119.883 120.500 -0.679 0.000 2.565 225 R HA 0.289 4.629 4.340 0.000 0.000 0.347 225 R C -0.201 175.943 176.300 -0.259 0.000 1.010 225 R CA -0.236 55.599 56.100 -0.442 0.000 1.126 225 R CB -0.047 29.875 30.300 -0.630 0.000 1.331 225 R HN 0.247 nan 8.270 nan 0.000 0.552 226 Q N 1.539 121.212 119.800 -0.212 0.000 3.075 226 Q HA 0.203 4.543 4.340 0.000 0.000 0.318 226 Q C -2.113 173.835 176.000 -0.085 0.000 0.907 226 Q CA -1.722 53.998 55.803 -0.138 0.000 0.882 226 Q CB 1.847 30.492 28.738 -0.156 0.000 1.386 226 Q HN 0.126 nan 8.270 nan 0.000 0.408 227 P HA -0.210 nan 4.420 nan 0.000 0.216 227 P C 0.572 177.857 177.300 -0.026 0.000 1.153 227 P CA 1.237 64.320 63.100 -0.028 0.000 0.858 227 P CB 0.533 32.225 31.700 -0.014 0.000 0.789 228 D N -0.102 120.280 120.400 -0.030 0.000 2.123 228 D HA -0.095 4.545 4.640 0.000 0.000 0.196 228 D C 2.258 178.537 176.300 -0.035 0.000 0.992 228 D CA 0.934 54.918 54.000 -0.025 0.000 0.833 228 D CB -0.569 40.217 40.800 -0.023 0.000 0.954 228 D HN 0.222 nan 8.370 nan 0.000 0.455 229 L N 0.364 121.556 121.223 -0.053 0.000 2.093 229 L HA -0.082 4.259 4.340 0.000 0.000 0.208 229 L C 2.648 179.487 176.870 -0.052 0.000 1.085 229 L CA 0.598 55.398 54.840 -0.067 0.000 0.755 229 L CB -0.245 41.757 42.059 -0.094 0.000 0.904 229 L HN -0.039 nan 8.230 nan 0.000 0.435 230 R N 0.231 120.706 120.500 -0.042 0.000 2.133 230 R HA -0.209 4.131 4.340 0.000 0.000 0.247 230 R C 1.941 178.233 176.300 -0.013 0.000 1.151 230 R CA 1.519 57.604 56.100 -0.024 0.000 0.971 230 R CB 0.002 30.295 30.300 -0.011 0.000 0.866 230 R HN 0.344 nan 8.270 nan 0.000 0.447 231 E N -0.102 120.091 120.200 -0.011 0.000 2.285 231 E HA -0.124 4.226 4.350 0.000 0.000 0.194 231 E C 1.686 178.289 176.600 0.006 0.000 0.997 231 E CA 0.840 57.240 56.400 0.000 0.000 0.845 231 E CB 0.007 29.709 29.700 0.003 0.000 0.782 231 E HN 0.499 nan 8.360 nan 0.000 0.491 232 M N 0.779 120.374 119.600 -0.008 0.000 2.618 232 M HA 0.011 4.491 4.480 0.000 0.000 0.240 232 M C 1.084 177.394 176.300 0.016 0.000 1.123 232 M CA 0.071 55.369 55.300 -0.002 0.000 1.060 232 M CB 0.006 32.579 32.600 -0.046 0.000 1.535 232 M HN -0.120 nan 8.290 nan 0.000 0.507 233 R N 1.578 122.085 120.500 0.011 0.000 2.623 233 R HA -0.017 4.323 4.340 0.000 0.000 0.271 233 R C -0.794 175.534 176.300 0.046 0.000 1.043 233 R CA 0.372 56.489 56.100 0.028 0.000 1.083 233 R CB 0.398 30.708 30.300 0.016 0.000 0.974 233 R HN -0.113 nan 8.270 nan 0.000 0.436 234 D N 2.924 123.355 120.400 0.051 0.000 2.464 234 D HA 0.079 4.719 4.640 0.000 0.000 0.243 234 D C 0.510 176.799 176.300 -0.018 0.000 1.104 234 D CA -0.363 53.649 54.000 0.020 0.000 0.883 234 D CB 1.372 42.181 40.800 0.014 0.000 1.050 234 D HN 0.589 nan 8.370 nan 0.000 0.524 235 Q N 1.239 121.043 119.800 0.006 0.000 2.234 235 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 235 Q C 1.622 177.618 176.000 -0.007 0.000 0.980 235 Q CA 1.227 57.034 55.803 0.007 0.000 0.869 235 Q CB -0.134 28.615 28.738 0.018 0.000 0.912 235 Q HN 0.569 nan 8.270 nan 0.000 0.436 236 S N 0.066 115.755 115.700 -0.019 0.000 2.547 236 S HA -0.094 4.376 4.470 0.000 0.000 0.235 236 S C 1.589 176.158 174.600 -0.051 0.000 0.980 236 S CA 0.589 58.776 58.200 -0.022 0.000 0.941 236 S CB 0.119 63.313 63.200 -0.010 0.000 0.763 236 S HN 0.250 nan 8.310 nan 0.000 0.532 237 Q N 0.933 120.667 119.800 -0.109 0.000 2.391 237 Q HA 0.207 4.547 4.340 0.000 0.000 0.211 237 Q C 0.388 176.361 176.000 -0.043 0.000 0.908 237 Q CA 0.469 56.186 55.803 -0.144 0.000 0.920 237 Q CB 0.180 28.654 28.738 -0.441 0.000 1.056 237 Q HN 0.936 nan 8.270 nan 0.000 0.523 238 E N 0.785 120.978 120.200 -0.011 0.000 2.232 238 E HA 0.266 4.617 4.350 0.000 0.000 0.265 238 E C -0.558 176.061 176.600 0.032 0.000 1.001 238 E CA -0.852 55.561 56.400 0.022 0.000 0.870 238 E CB 0.963 30.685 29.700 0.037 0.000 1.175 238 E HN -0.228 nan 8.360 nan 0.000 0.407 239 D N 2.228 122.656 120.400 0.047 0.000 2.451 239 D HA -0.017 4.623 4.640 0.000 0.000 0.254 239 D C -1.196 175.154 176.300 0.083 0.000 1.204 239 D CA -1.808 52.234 54.000 0.069 0.000 0.896 239 D CB 0.895 41.749 40.800 0.090 0.000 1.136 239 D HN 0.220 nan 8.370 nan 0.000 0.499 240 P HA -0.197 nan 4.420 nan 0.000 0.217 240 P C 1.040 178.388 177.300 0.081 0.000 1.148 240 P CA 1.188 64.327 63.100 0.065 0.000 0.834 240 P CB 0.236 31.966 31.700 0.050 0.000 0.783 241 R N -0.004 120.561 120.500 0.108 0.000 2.090 241 R HA -0.056 4.284 4.340 0.000 0.000 0.228 241 R C 2.349 178.750 176.300 0.168 0.000 1.110 241 R CA 0.886 57.046 56.100 0.100 0.000 0.973 241 R CB -0.718 29.632 30.300 0.083 0.000 0.869 241 R HN 0.228 nan 8.270 nan 0.000 0.440 242 E N 1.162 121.505 120.200 0.238 0.000 2.086 242 E HA -0.249 4.101 4.350 0.000 0.000 0.200 242 E C 2.008 178.703 176.600 0.158 0.000 1.012 242 E CA 1.997 58.535 56.400 0.231 0.000 0.812 242 E CB -0.084 29.705 29.700 0.148 0.000 0.743 242 E HN 0.416 nan 8.360 nan 0.000 0.453 243 A N 0.211 123.100 122.820 0.115 0.000 1.929 243 A HA -0.190 4.130 4.320 0.000 0.000 0.216 243 A C 2.067 179.708 177.584 0.096 0.000 1.176 243 A CA 1.324 53.414 52.037 0.090 0.000 0.628 243 A CB -0.396 18.643 19.000 0.066 0.000 0.816 243 A HN 0.279 nan 8.150 nan 0.000 0.444 244 Q N -0.553 119.306 119.800 0.099 0.000 2.170 244 Q HA -0.117 4.223 4.340 0.000 0.000 0.203 244 Q C 2.060 178.160 176.000 0.166 0.000 0.976 244 Q CA 1.298 57.170 55.803 0.114 0.000 0.858 244 Q CB -0.227 28.558 28.738 0.078 0.000 0.907 244 Q HN 0.634 nan 8.270 nan 0.000 0.433 245 A N 0.207 123.107 122.820 0.133 0.000 1.970 245 A HA 0.080 4.400 4.320 0.000 0.000 0.216 245 A C 2.194 179.893 177.584 0.191 0.000 1.170 245 A CA 1.073 53.199 52.037 0.149 0.000 0.645 245 A CB -0.541 18.529 19.000 0.118 0.000 0.816 245 A HN 0.475 nan 8.150 nan 0.000 0.447 246 A N -0.133 122.777 122.820 0.151 0.000 1.933 246 A HA -0.225 4.095 4.320 0.000 0.000 0.218 246 A C 2.020 179.660 177.584 0.093 0.000 1.175 246 A CA 1.565 53.672 52.037 0.117 0.000 0.628 246 A CB -0.619 18.432 19.000 0.086 0.000 0.814 246 A HN 0.642 nan 8.150 nan 0.000 0.444 247 Q N -2.141 117.705 119.800 0.078 0.000 2.297 247 Q HA -0.208 4.132 4.340 0.000 0.000 0.208 247 Q C 0.412 176.311 176.000 -0.168 0.000 0.981 247 Q CA 1.241 57.006 55.803 -0.063 0.000 0.876 247 Q CB -0.187 28.486 28.738 -0.108 0.000 0.921 247 Q HN 0.930 nan 8.270 nan 0.000 0.446 248 W N 0.750 122.055 121.300 0.007 0.000 2.862 248 W HA 0.211 4.871 4.660 0.000 0.000 0.426 248 W C -0.422 176.101 176.519 0.006 0.000 0.950 248 W CA -0.415 56.931 57.345 0.003 0.000 2.150 248 W CB 0.439 29.896 29.460 -0.004 0.000 1.161 248 W HN 0.040 nan 8.180 nan 0.000 0.696 249 E N 0.357 120.661 120.200 0.174 0.000 2.440 249 E HA -0.238 4.112 4.350 0.000 0.000 0.246 249 E C -0.479 176.196 176.600 0.126 0.000 1.165 249 E CA 0.511 56.984 56.400 0.122 0.000 0.726 249 E CB -2.072 27.686 29.700 0.098 0.000 1.271 249 E HN 0.392 nan 8.360 nan 0.000 0.397 250 L N 0.904 122.213 121.223 0.144 0.000 2.362 250 L HA 0.393 4.733 4.340 0.000 0.000 0.275 250 L C 0.293 177.251 176.870 0.146 0.000 0.998 250 L CA -0.835 54.073 54.840 0.114 0.000 0.820 250 L CB 1.438 43.552 42.059 0.091 0.000 1.270 250 L HN -0.038 nan 8.230 nan 0.000 0.415 251 N N 2.699 121.491 118.700 0.155 0.000 2.462 251 N HA 0.227 4.967 4.740 0.000 0.000 0.242 251 N C -1.229 174.492 175.510 0.351 0.000 1.010 251 N CA -0.202 52.999 53.050 0.252 0.000 0.939 251 N CB 1.396 40.065 38.487 0.303 0.000 1.127 251 N HN 0.396 nan 8.380 nan 0.000 0.509 252 Y N 2.012 122.426 120.300 0.189 0.000 2.487 252 Y HA 0.617 5.167 4.550 0.000 0.000 0.337 252 Y C -0.806 175.222 175.900 0.214 0.000 1.076 252 Y CA -0.706 57.505 58.100 0.185 0.000 1.115 252 Y CB 1.267 39.781 38.460 0.090 0.000 1.235 252 Y HN 0.158 nan 8.280 nan 0.000 0.468 253 V N 3.689 123.191 119.914 -0.687 0.000 2.852 253 V HA 0.652 4.772 4.120 0.000 0.000 0.300 253 V C -0.966 174.692 176.094 -0.728 0.000 1.205 253 V CA -0.881 61.098 62.300 -0.535 0.000 0.940 253 V CB 1.446 33.145 31.823 -0.207 0.000 1.047 253 V HN 1.013 nan 8.190 nan 0.000 0.429 254 A N 4.404 126.919 122.820 -0.507 0.000 2.290 254 A HA 0.926 5.247 4.320 0.000 0.000 0.310 254 A C -0.810 176.706 177.584 -0.113 0.000 1.202 254 A CA -0.129 51.748 52.037 -0.267 0.000 0.837 254 A CB 0.781 19.730 19.000 -0.085 0.000 1.139 254 A HN 0.687 nan 8.150 nan 0.000 0.509 255 L N 0.975 122.165 121.223 -0.055 0.000 2.422 255 L HA 0.564 4.904 4.340 0.000 0.000 0.263 255 L C -0.189 176.684 176.870 0.005 0.000 1.110 255 L CA -0.188 54.640 54.840 -0.021 0.000 1.065 255 L CB 0.937 42.992 42.059 -0.006 0.000 1.701 255 L HN 0.765 nan 8.230 nan 0.000 0.548 256 D N -0.555 119.853 120.400 0.013 0.000 2.363 256 D HA 0.528 5.168 4.640 0.000 0.000 0.258 256 D C -0.444 175.870 176.300 0.024 0.000 1.259 256 D CA -0.236 53.777 54.000 0.022 0.000 0.921 256 D CB 1.084 41.896 40.800 0.020 0.000 1.201 256 D HN 0.540 nan 8.370 nan 0.000 0.524 257 G N 1.158 109.976 108.800 0.029 0.000 2.911 257 G HA2 0.381 4.341 3.960 0.000 0.000 0.299 257 G HA3 0.381 4.341 3.960 0.000 0.000 0.299 257 G C 0.033 174.953 174.900 0.033 0.000 1.283 257 G CA -0.818 44.300 45.100 0.030 0.000 0.805 257 G HN 0.289 nan 8.290 nan 0.000 0.548 258 N N -1.540 117.180 118.700 0.032 0.000 2.181 258 N HA 0.208 4.948 4.740 0.000 0.000 0.207 258 N C 0.075 175.606 175.510 0.035 0.000 1.182 258 N CA 0.031 53.101 53.050 0.034 0.000 0.893 258 N CB 0.735 39.240 38.487 0.030 0.000 1.032 258 N HN 0.372 nan 8.380 nan 0.000 0.513 259 I N 1.010 121.600 120.570 0.033 0.000 2.355 259 I HA 0.470 4.640 4.170 0.000 0.000 0.288 259 I C 0.415 176.549 176.117 0.029 0.000 0.999 259 I CA -1.261 60.057 61.300 0.030 0.000 1.163 259 I CB 1.461 39.476 38.000 0.025 0.000 1.316 259 I HN 0.037 nan 8.210 nan 0.000 0.454 260 G N 5.121 113.937 108.800 0.028 0.000 2.503 260 G HA2 0.439 4.399 3.960 0.000 0.000 0.257 260 G HA3 0.439 4.399 3.960 0.000 0.000 0.257 260 G C -0.686 174.204 174.900 -0.017 0.000 1.214 260 G CA -0.133 44.977 45.100 0.017 0.000 0.839 260 G HN 0.676 nan 8.290 nan 0.000 0.559 261 C N 1.382 120.660 119.300 -0.037 0.000 2.563 261 C HA 0.739 5.199 4.460 0.000 0.000 0.314 261 C C 0.066 174.977 174.990 -0.133 0.000 1.199 261 C CA -0.701 58.273 59.018 -0.074 0.000 1.564 261 C CB 1.132 28.837 27.740 -0.058 0.000 2.173 261 C HN 0.798 nan 8.230 nan 0.000 0.485 262 M N 3.517 123.018 119.600 -0.165 0.000 2.090 262 M HA 0.673 5.153 4.480 0.000 0.000 0.277 262 M C -1.801 174.403 176.300 -0.161 0.000 0.935 262 M CA -0.012 55.161 55.300 -0.211 0.000 0.966 262 M CB 0.812 33.225 32.600 -0.311 0.000 1.635 262 M HN 0.589 nan 8.290 nan 0.000 0.446 263 V N 3.958 123.771 119.914 -0.169 0.000 3.040 263 V HA 0.560 4.680 4.120 0.000 0.000 0.312 263 V C -0.630 175.395 176.094 -0.115 0.000 1.115 263 V CA -0.963 61.265 62.300 -0.120 0.000 0.998 263 V CB 2.448 34.200 31.823 -0.118 0.000 1.042 263 V HN 0.867 nan 8.190 nan 0.000 0.433 264 N N 2.124 120.791 118.700 -0.057 0.000 2.469 264 N HA 0.627 5.367 4.740 0.000 0.000 0.253 264 N C -0.229 175.262 175.510 -0.032 0.000 0.970 264 N CA 0.292 53.317 53.050 -0.041 0.000 0.940 264 N CB 1.719 40.202 38.487 -0.006 0.000 1.128 264 N HN 1.312 nan 8.380 nan 0.000 0.503 265 G N 0.330 109.106 108.800 -0.040 0.000 2.841 265 G HA2 0.214 4.174 3.960 0.000 0.000 0.684 265 G HA3 0.214 4.174 3.960 0.000 0.000 0.684 265 G C 0.342 175.242 174.900 -0.001 0.000 1.273 265 G CA -0.322 44.769 45.100 -0.016 0.000 0.811 265 G HN 0.749 nan 8.290 nan 0.000 0.631 266 A N 0.852 123.712 122.820 0.067 0.000 1.930 266 A HA 0.344 4.664 4.320 0.000 0.000 0.217 266 A C 2.734 180.413 177.584 0.159 0.000 1.175 266 A CA 2.553 54.702 52.037 0.186 0.000 0.627 266 A CB -0.756 18.385 19.000 0.235 0.000 0.815 266 A HN 2.278 nan 8.150 nan 0.000 0.443 267 G N -0.116 108.728 108.800 0.074 0.000 2.433 267 G HA2 -0.161 3.800 3.960 0.000 0.000 0.216 267 G HA3 -0.161 3.800 3.960 0.000 0.000 0.216 267 G C 1.439 176.363 174.900 0.040 0.000 1.186 267 G CA 1.191 46.320 45.100 0.048 0.000 0.779 267 G HN 0.433 nan 8.290 nan 0.000 0.543 268 L N 1.404 122.632 121.223 0.009 0.000 2.191 268 L HA 0.187 4.527 4.340 0.000 0.000 0.212 268 L C 3.004 179.880 176.870 0.010 0.000 1.103 268 L CA 1.697 56.538 54.840 0.002 0.000 0.769 268 L CB -0.673 41.377 42.059 -0.015 0.000 0.908 268 L HN 0.261 nan 8.230 nan 0.000 0.438 269 A N -0.952 121.869 122.820 0.003 0.000 1.873 269 A HA -0.195 4.125 4.320 0.000 0.000 0.215 269 A C 2.244 179.889 177.584 0.101 0.000 1.186 269 A CA 1.944 53.956 52.037 -0.041 0.000 0.616 269 A CB -0.405 18.445 19.000 -0.250 0.000 0.823 269 A HN 0.464 nan 8.150 nan 0.000 0.442 270 M N -0.682 119.037 119.600 0.197 0.000 2.156 270 M HA -0.033 4.447 4.480 0.000 0.000 0.264 270 M C 2.367 178.724 176.300 0.095 0.000 1.067 270 M CA 1.237 56.645 55.300 0.181 0.000 1.131 270 M CB -0.671 32.013 32.600 0.140 0.000 1.368 270 M HN 0.497 nan 8.290 nan 0.000 0.416 271 G N 0.382 109.222 108.800 0.068 0.000 2.476 271 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 271 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 271 G C 1.452 176.379 174.900 0.044 0.000 1.164 271 G CA 1.788 46.916 45.100 0.046 0.000 0.768 271 G HN 0.384 nan 8.290 nan 0.000 0.560 272 T N 1.491 116.067 114.554 0.037 0.000 2.674 272 T HA -0.149 4.201 4.350 0.000 0.000 0.265 272 T C 2.544 177.262 174.700 0.031 0.000 1.039 272 T CA 1.684 63.798 62.100 0.025 0.000 1.150 272 T CB -0.299 68.572 68.868 0.006 0.000 0.864 272 T HN 0.246 nan 8.240 nan 0.000 0.427 273 M N 1.247 120.874 119.600 0.045 0.000 2.143 273 M HA -0.166 4.314 4.480 0.000 0.000 0.258 273 M C 1.961 178.292 176.300 0.052 0.000 1.071 273 M CA 1.545 56.876 55.300 0.052 0.000 1.088 273 M CB -0.608 32.040 32.600 0.080 0.000 1.360 273 M HN 0.090 nan 8.290 nan 0.000 0.404 274 D N 0.423 120.855 120.400 0.054 0.000 2.144 274 D HA -0.073 4.567 4.640 0.000 0.000 0.200 274 D C 1.762 178.103 176.300 0.068 0.000 0.978 274 D CA 1.030 55.062 54.000 0.053 0.000 0.833 274 D CB -0.230 40.598 40.800 0.048 0.000 0.961 274 D HN 0.395 nan 8.370 nan 0.000 0.470 275 I N 0.188 120.798 120.570 0.066 0.000 3.291 275 I HA -0.117 4.053 4.170 0.000 0.000 0.279 275 I C 1.318 177.488 176.117 0.089 0.000 1.294 275 I CA 0.390 61.743 61.300 0.088 0.000 1.428 275 I CB 0.359 38.385 38.000 0.042 0.000 1.070 275 I HN -0.178 nan 8.210 nan 0.000 0.478 276 V N 0.324 120.276 119.914 0.063 0.000 2.992 276 V HA -0.053 4.067 4.120 0.000 0.000 0.250 276 V C 2.309 178.455 176.094 0.087 0.000 1.090 276 V CA 0.841 63.174 62.300 0.055 0.000 1.101 276 V CB -0.267 31.574 31.823 0.031 0.000 0.743 276 V HN 0.255 nan 8.190 nan 0.000 0.468 277 K N 0.149 120.596 120.400 0.079 0.000 2.167 277 K HA -0.011 4.309 4.320 0.000 0.000 0.203 277 K C 2.048 178.695 176.600 0.078 0.000 1.052 277 K CA 0.843 57.169 56.287 0.066 0.000 0.956 277 K CB -0.287 32.242 32.500 0.048 0.000 0.735 277 K HN 0.299 nan 8.250 nan 0.000 0.451 278 L N 1.091 122.384 121.223 0.115 0.000 2.079 278 L HA -0.161 4.179 4.340 0.000 0.000 0.210 278 L C 0.712 177.605 176.870 0.039 0.000 1.081 278 L CA 1.971 56.870 54.840 0.097 0.000 0.752 278 L CB -0.612 41.542 42.059 0.160 0.000 0.896 278 L HN 0.189 nan 8.230 nan 0.000 0.433 279 H N -0.692 118.386 119.070 0.013 0.000 2.591 279 H HA 0.487 5.043 4.556 0.000 0.000 0.302 279 H C 1.334 176.669 175.328 0.012 0.000 1.163 279 H CA 0.002 56.057 56.048 0.012 0.000 1.049 279 H CB -0.372 29.397 29.762 0.012 0.000 1.543 279 H HN 0.295 nan 8.280 nan 0.000 0.523 280 G N -0.171 108.678 108.800 0.082 0.000 2.155 280 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 280 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 280 G C 0.721 175.653 174.900 0.054 0.000 0.983 280 G CA 0.232 45.364 45.100 0.053 0.000 0.676 280 G HN 0.798 nan 8.290 nan 0.000 0.528 281 G N -1.099 107.740 108.800 0.064 0.000 2.491 281 G HA2 0.617 4.577 3.960 0.000 0.000 0.327 281 G HA3 0.617 4.577 3.960 0.000 0.000 0.327 281 G C -0.694 174.231 174.900 0.042 0.000 1.189 281 G CA -0.476 44.653 45.100 0.049 0.000 0.956 281 G HN 0.123 nan 8.290 nan 0.000 0.491 282 E N 1.615 121.836 120.200 0.035 0.000 2.145 282 E HA 0.294 4.644 4.350 0.000 0.000 0.262 282 E C -2.360 174.260 176.600 0.033 0.000 0.883 282 E CA -1.983 54.436 56.400 0.032 0.000 0.748 282 E CB 2.141 31.858 29.700 0.028 0.000 1.140 282 E HN 0.283 nan 8.360 nan 0.000 0.417 283 P HA 0.060 nan 4.420 nan 0.000 0.271 283 P C -0.027 177.295 177.300 0.035 0.000 1.216 283 P CA -0.030 63.091 63.100 0.036 0.000 0.771 283 P CB 1.209 32.934 31.700 0.041 0.000 0.864 284 A N 3.218 126.061 122.820 0.039 0.000 2.275 284 A HA 0.127 4.447 4.320 0.000 0.000 0.212 284 A C 0.784 178.395 177.584 0.045 0.000 1.201 284 A CA 0.302 52.364 52.037 0.043 0.000 0.843 284 A CB -0.491 18.541 19.000 0.052 0.000 0.873 284 A HN 0.826 nan 8.150 nan 0.000 0.492 285 N N -1.968 116.759 118.700 0.045 0.000 3.836 285 N HA 0.167 4.907 4.740 0.000 0.000 0.229 285 N C -1.635 173.928 175.510 0.089 0.000 1.375 285 N CA -0.468 52.601 53.050 0.032 0.000 0.838 285 N CB 0.265 38.799 38.487 0.077 0.000 1.447 285 N HN 0.200 nan 8.380 nan 0.000 0.458 286 F N 1.046 120.934 119.950 -0.103 0.000 2.518 286 F HA 0.787 5.314 4.527 0.000 0.000 0.323 286 F C -1.842 173.948 175.800 -0.015 0.000 1.129 286 F CA -0.780 57.186 58.000 -0.057 0.000 0.920 286 F CB 1.180 40.136 39.000 -0.074 0.000 1.160 286 F HN 0.569 nan 8.300 nan 0.000 0.440 287 L N 6.284 127.142 121.223 -0.608 0.000 2.476 287 L HA 0.461 4.801 4.340 0.000 0.000 0.269 287 L C -1.941 174.579 176.870 -0.584 0.000 0.965 287 L CA -0.301 54.308 54.840 -0.384 0.000 0.845 287 L CB 1.542 43.562 42.059 -0.066 0.000 1.259 287 L HN 0.708 nan 8.230 nan 0.000 0.403 288 D N 4.160 124.253 120.400 -0.513 0.000 2.349 288 D HA 0.309 4.949 4.640 0.000 0.000 0.232 288 D C -0.930 175.298 176.300 -0.120 0.000 1.071 288 D CA -0.209 53.597 54.000 -0.324 0.000 0.832 288 D CB 1.813 42.486 40.800 -0.212 0.000 1.086 288 D HN 0.279 nan 8.370 nan 0.000 0.504 289 V N 5.443 125.295 119.914 -0.103 0.000 2.387 289 V HA 0.347 4.467 4.120 0.000 0.000 0.260 289 V C 1.724 177.811 176.094 -0.012 0.000 1.054 289 V CA 0.182 62.452 62.300 -0.050 0.000 0.967 289 V CB 0.510 32.297 31.823 -0.059 0.000 1.036 289 V HN 0.751 nan 8.190 nan 0.000 0.481 290 G N 4.683 113.493 108.800 0.018 0.000 2.866 290 G HA2 -0.057 3.903 3.960 0.000 0.000 0.207 290 G HA3 -0.057 3.903 3.960 0.000 0.000 0.207 290 G C 0.987 175.905 174.900 0.031 0.000 1.402 290 G CA 0.489 45.608 45.100 0.032 0.000 0.830 290 G HN 0.909 nan 8.290 nan 0.000 0.644 291 G N 0.296 109.122 108.800 0.043 0.000 3.064 291 G HA2 0.559 4.520 3.960 0.000 0.000 0.286 291 G HA3 0.559 4.520 3.960 0.000 0.000 0.286 291 G C 0.703 175.627 174.900 0.040 0.000 0.834 291 G CA 0.562 45.686 45.100 0.040 0.000 1.856 291 G HN 1.432 nan 8.290 nan 0.000 0.559 292 G N 0.761 109.579 108.800 0.031 0.000 3.490 292 G HA2 0.216 4.176 3.960 0.000 0.000 0.646 292 G HA3 0.216 4.176 3.960 0.000 0.000 0.646 292 G C 0.736 175.655 174.900 0.031 0.000 1.058 292 G CA -0.123 44.994 45.100 0.029 0.000 1.199 292 G HN 1.816 nan 8.290 nan 0.000 0.569 293 A N 3.329 126.162 122.820 0.022 0.000 3.125 293 A HA 0.507 4.827 4.320 0.000 0.000 0.272 293 A C 1.600 179.199 177.584 0.025 0.000 1.976 293 A CA 1.329 53.376 52.037 0.017 0.000 1.502 293 A CB -1.048 17.958 19.000 0.011 0.000 0.959 293 A HN 2.366 nan 8.150 nan 0.000 0.608 294 T N -1.496 113.079 114.554 0.035 0.000 2.802 294 T HA 0.150 4.500 4.350 0.000 0.000 0.305 294 T C 1.262 175.978 174.700 0.027 0.000 1.053 294 T CA -0.048 62.075 62.100 0.038 0.000 1.058 294 T CB 0.601 69.505 68.868 0.059 0.000 0.988 294 T HN 0.514 nan 8.240 nan 0.000 0.539 295 K N 1.460 121.875 120.400 0.024 0.000 2.020 295 K HA -0.196 4.125 4.320 0.000 0.000 0.212 295 K C 2.156 178.751 176.600 -0.008 0.000 1.050 295 K CA 2.106 58.400 56.287 0.012 0.000 0.929 295 K CB -0.464 32.042 32.500 0.010 0.000 0.714 295 K HN 0.710 nan 8.250 nan 0.000 0.443 296 E N 0.642 120.840 120.200 -0.004 0.000 2.031 296 E HA -0.132 4.218 4.350 0.000 0.000 0.193 296 E C 2.143 178.628 176.600 -0.192 0.000 0.994 296 E CA 1.051 57.408 56.400 -0.071 0.000 0.800 296 E CB -0.210 29.512 29.700 0.038 0.000 0.752 296 E HN 0.208 nan 8.360 nan 0.000 0.447 297 R N 0.408 120.856 120.500 -0.086 0.000 2.103 297 R HA -0.178 4.162 4.340 0.000 0.000 0.242 297 R C 2.102 178.319 176.300 -0.138 0.000 1.142 297 R CA 1.553 57.587 56.100 -0.110 0.000 0.960 297 R CB -0.309 30.017 30.300 0.043 0.000 0.858 297 R HN 0.103 nan 8.270 nan 0.000 0.439 298 V N -0.122 119.757 119.914 -0.058 0.000 2.343 298 V HA -0.241 3.879 4.120 0.000 0.000 0.247 298 V C 2.175 178.308 176.094 0.065 0.000 1.051 298 V CA 2.258 64.555 62.300 -0.005 0.000 1.036 298 V CB -0.738 31.134 31.823 0.082 0.000 0.654 298 V HN 0.433 nan 8.190 nan 0.000 0.451 299 T N -0.080 114.480 114.554 0.011 0.000 2.555 299 T HA -0.225 4.125 4.350 0.000 0.000 0.264 299 T C 1.905 176.558 174.700 -0.079 0.000 1.083 299 T CA 1.815 63.916 62.100 0.003 0.000 1.179 299 T CB -0.387 68.418 68.868 -0.105 0.000 0.863 299 T HN 0.469 nan 8.240 nan 0.000 0.412 300 E N 1.129 121.139 120.200 -0.317 0.000 2.147 300 E HA -0.194 4.156 4.350 0.000 0.000 0.199 300 E C 2.453 178.886 176.600 -0.279 0.000 1.005 300 E CA 1.296 57.440 56.400 -0.427 0.000 0.810 300 E CB -0.577 28.571 29.700 -0.921 0.000 0.736 300 E HN 0.542 nan 8.360 nan 0.000 0.460 301 A N 0.447 123.127 122.820 -0.233 0.000 1.908 301 A HA -0.174 4.146 4.320 0.000 0.000 0.218 301 A C 2.072 179.518 177.584 -0.231 0.000 1.181 301 A CA 1.313 53.209 52.037 -0.236 0.000 0.627 301 A CB -0.764 18.081 19.000 -0.258 0.000 0.818 301 A HN 0.162 nan 8.150 nan 0.000 0.445 302 F N 0.140 120.003 119.950 -0.146 0.000 2.084 302 F HA -0.090 4.437 4.527 0.000 0.000 0.296 302 F C 2.358 178.083 175.800 -0.126 0.000 1.111 302 F CA 1.728 59.661 58.000 -0.112 0.000 1.224 302 F CB -0.245 38.697 39.000 -0.095 0.000 0.991 302 F HN 0.045 nan 8.300 nan 0.000 0.471 303 K N 0.264 120.700 120.400 0.060 0.000 2.163 303 K HA -0.249 4.071 4.320 0.000 0.000 0.210 303 K C 1.968 178.521 176.600 -0.079 0.000 1.048 303 K CA 1.938 58.206 56.287 -0.031 0.000 0.928 303 K CB -0.706 31.738 32.500 -0.093 0.000 0.716 303 K HN 0.367 nan 8.250 nan 0.000 0.459 304 I N 0.143 120.620 120.570 -0.156 0.000 2.339 304 I HA -0.177 3.993 4.170 0.000 0.000 0.245 304 I C 2.302 178.279 176.117 -0.234 0.000 1.096 304 I CA 0.644 61.784 61.300 -0.267 0.000 1.408 304 I CB -0.252 37.469 38.000 -0.466 0.000 1.092 304 I HN 0.029 nan 8.210 nan 0.000 0.423 305 I N 1.056 121.526 120.570 -0.168 0.000 2.264 305 I HA -0.282 3.888 4.170 0.000 0.000 0.248 305 I C 2.054 178.185 176.117 0.023 0.000 1.111 305 I CA 1.572 62.851 61.300 -0.035 0.000 1.382 305 I CB -0.209 37.760 38.000 -0.052 0.000 1.060 305 I HN 0.238 nan 8.210 nan 0.000 0.418 306 L N 0.448 121.687 121.223 0.026 0.000 2.612 306 L HA 0.014 4.354 4.340 0.000 0.000 0.230 306 L C 2.175 179.060 176.870 0.026 0.000 1.140 306 L CA 0.183 55.051 54.840 0.047 0.000 0.896 306 L CB -0.292 41.812 42.059 0.074 0.000 1.065 306 L HN 0.281 nan 8.230 nan 0.000 0.447 307 S N -2.849 112.855 115.700 0.007 0.000 2.561 307 S HA -0.035 4.435 4.470 0.000 0.000 0.225 307 S C 0.635 175.255 174.600 0.033 0.000 0.977 307 S CA -0.194 58.011 58.200 0.009 0.000 0.926 307 S CB -0.180 63.014 63.200 -0.011 0.000 0.769 307 S HN 0.257 nan 8.310 nan 0.000 0.533 308 D N 1.535 121.965 120.400 0.049 0.000 2.317 308 D HA 0.321 4.961 4.640 0.000 0.000 0.234 308 D C -0.082 176.246 176.300 0.047 0.000 1.112 308 D CA -0.379 53.657 54.000 0.061 0.000 0.840 308 D CB 1.377 42.229 40.800 0.086 0.000 1.078 308 D HN -0.081 nan 8.370 nan 0.000 0.486 309 D N 2.218 122.641 120.400 0.039 0.000 2.219 309 D HA -0.087 4.553 4.640 0.000 0.000 0.205 309 D C 1.471 177.790 176.300 0.033 0.000 0.970 309 D CA 0.954 54.973 54.000 0.032 0.000 0.851 309 D CB 0.317 41.133 40.800 0.026 0.000 0.943 309 D HN 0.437 nan 8.370 nan 0.000 0.488 310 K N 0.079 120.501 120.400 0.037 0.000 2.360 310 K HA -0.013 4.307 4.320 0.000 0.000 0.201 310 K C 0.310 176.932 176.600 0.036 0.000 1.046 310 K CA 0.249 56.557 56.287 0.035 0.000 0.945 310 K CB 0.178 32.699 32.500 0.036 0.000 0.750 310 K HN 0.049 nan 8.250 nan 0.000 0.464 311 V N 2.371 122.310 119.914 0.042 0.000 2.655 311 V HA -0.032 4.088 4.120 0.000 0.000 0.300 311 V C 0.927 177.043 176.094 0.038 0.000 1.044 311 V CA 0.582 62.908 62.300 0.044 0.000 1.095 311 V CB 0.986 32.841 31.823 0.053 0.000 0.952 311 V HN 0.237 nan 8.190 nan 0.000 0.485 312 K N 2.566 122.987 120.400 0.036 0.000 2.564 312 K HA 0.621 4.941 4.320 0.000 0.000 0.201 312 K C -0.261 176.359 176.600 0.033 0.000 1.086 312 K CA 0.205 56.510 56.287 0.031 0.000 1.062 312 K CB 1.432 33.947 32.500 0.026 0.000 0.849 312 K HN 0.792 nan 8.250 nan 0.000 0.529 313 A N 0.314 123.158 122.820 0.040 0.000 2.586 313 A HA 0.463 4.783 4.320 0.000 0.000 0.298 313 A C -1.743 175.873 177.584 0.052 0.000 1.013 313 A CA -0.587 51.476 52.037 0.043 0.000 0.707 313 A CB 1.239 20.258 19.000 0.031 0.000 1.276 313 A HN -0.075 nan 8.150 nan 0.000 0.414 314 V N 1.755 121.710 119.914 0.067 0.000 2.638 314 V HA 0.611 4.731 4.120 0.000 0.000 0.306 314 V C -0.998 175.121 176.094 0.041 0.000 1.052 314 V CA -0.474 61.863 62.300 0.062 0.000 0.885 314 V CB 1.634 33.534 31.823 0.130 0.000 0.999 314 V HN 1.087 nan 8.190 nan 0.000 0.424 315 L N 7.136 128.359 121.223 -0.000 0.000 2.277 315 L HA 0.631 4.971 4.340 0.000 0.000 0.284 315 L C -0.340 176.507 176.870 -0.040 0.000 1.028 315 L CA 0.231 55.065 54.840 -0.011 0.000 0.835 315 L CB 1.289 43.339 42.059 -0.014 0.000 1.215 315 L HN 0.425 nan 8.230 nan 0.000 0.425 316 V N 4.821 124.720 119.914 -0.025 0.000 2.785 316 V HA 0.516 4.636 4.120 0.000 0.000 0.300 316 V C -0.080 175.998 176.094 -0.028 0.000 1.062 316 V CA -0.539 61.732 62.300 -0.048 0.000 1.029 316 V CB 1.627 33.439 31.823 -0.018 0.000 1.024 316 V HN 0.883 nan 8.190 nan 0.000 0.477 317 N N 3.451 122.132 118.700 -0.030 0.000 2.747 317 N HA 0.286 5.026 4.740 0.000 0.000 0.262 317 N C -1.653 173.867 175.510 0.016 0.000 1.261 317 N CA -0.371 52.677 53.050 -0.004 0.000 0.809 317 N CB 0.611 39.098 38.487 -0.000 0.000 1.450 317 N HN 0.389 nan 8.380 nan 0.000 0.560 318 I N 2.620 123.205 120.570 0.025 0.000 2.378 318 I HA 0.500 4.670 4.170 0.000 0.000 0.291 318 I C -0.754 175.429 176.117 0.110 0.000 0.992 318 I CA -0.729 60.603 61.300 0.054 0.000 1.154 318 I CB 0.882 38.898 38.000 0.026 0.000 1.315 318 I HN 0.365 nan 8.210 nan 0.000 0.448 319 F N 4.845 124.784 119.950 -0.018 0.000 2.507 319 F HA 0.686 5.213 4.527 0.000 0.000 0.328 319 F C 0.648 176.443 175.800 -0.008 0.000 1.136 319 F CA 0.050 58.043 58.000 -0.011 0.000 0.930 319 F CB 1.374 40.368 39.000 -0.010 0.000 1.166 319 F HN 0.806 nan 8.300 nan 0.000 0.436 320 G N 3.566 112.644 108.800 0.462 0.000 2.543 320 G HA2 0.274 4.234 3.960 0.000 0.000 0.286 320 G HA3 0.274 4.234 3.960 0.000 0.000 0.286 320 G C 0.685 175.669 174.900 0.139 0.000 1.153 320 G CA 0.450 45.724 45.100 0.290 0.000 0.968 320 G HN 2.421 nan 8.290 nan 0.000 0.544 321 G N -1.434 107.427 108.800 0.101 0.000 2.725 321 G HA2 0.158 4.118 3.960 0.000 0.000 0.220 321 G HA3 0.158 4.118 3.960 0.000 0.000 0.220 321 G C 0.590 175.518 174.900 0.046 0.000 1.357 321 G CA 0.582 45.719 45.100 0.060 0.000 0.866 321 G HN 2.211 nan 8.290 nan 0.000 0.548 322 I N -0.422 120.170 120.570 0.035 0.000 3.877 322 I HA 0.542 4.712 4.170 0.000 0.000 0.332 322 I C -0.111 176.022 176.117 0.026 0.000 1.525 322 I CA -0.236 61.081 61.300 0.029 0.000 1.146 322 I CB -0.118 37.896 38.000 0.024 0.000 1.137 322 I HN 0.373 nan 8.210 nan 0.000 0.424 323 V N 1.430 121.360 119.914 0.027 0.000 2.709 323 V HA 0.397 4.517 4.120 0.000 0.000 0.308 323 V C 0.146 176.251 176.094 0.018 0.000 1.062 323 V CA -0.799 61.514 62.300 0.021 0.000 0.901 323 V CB 1.958 33.794 31.823 0.021 0.000 1.003 323 V HN 0.199 nan 8.190 nan 0.000 0.425 324 R N 2.022 122.530 120.500 0.013 0.000 2.483 324 R HA 0.011 4.351 4.340 0.000 0.000 0.329 324 R C 1.025 177.327 176.300 0.004 0.000 0.961 324 R CA -0.098 56.007 56.100 0.007 0.000 1.041 324 R CB -0.108 30.195 30.300 0.005 0.000 0.930 324 R HN 0.882 nan 8.270 nan 0.000 0.413 325 C N 2.731 122.030 119.300 -0.002 0.000 2.363 325 C HA -0.158 4.302 4.460 0.000 0.000 0.318 325 C C 1.688 176.673 174.990 -0.008 0.000 1.450 325 C CA 1.412 60.425 59.018 -0.008 0.000 1.785 325 C CB -1.617 26.107 27.740 -0.026 0.000 1.685 325 C HN 0.876 nan 8.230 nan 0.000 0.583 326 D N -0.499 119.898 120.400 -0.005 0.000 2.277 326 D HA -0.043 4.597 4.640 0.000 0.000 0.209 326 D C 1.725 178.025 176.300 -0.000 0.000 0.970 326 D CA 0.533 54.530 54.000 -0.005 0.000 0.874 326 D CB -0.517 40.280 40.800 -0.006 0.000 0.982 326 D HN 0.375 nan 8.370 nan 0.000 0.504 327 L N 0.194 121.419 121.223 0.003 0.000 2.395 327 L HA 0.098 4.438 4.340 0.000 0.000 0.218 327 L C 2.195 179.071 176.870 0.010 0.000 1.130 327 L CA 0.429 55.273 54.840 0.006 0.000 0.826 327 L CB -0.212 41.853 42.059 0.009 0.000 0.941 327 L HN 0.153 nan 8.230 nan 0.000 0.451 328 I N -0.012 120.565 120.570 0.011 0.000 2.193 328 I HA -0.210 3.961 4.170 0.000 0.000 0.240 328 I C 2.807 178.936 176.117 0.019 0.000 1.084 328 I CA 1.073 62.383 61.300 0.017 0.000 1.365 328 I CB -0.327 37.682 38.000 0.014 0.000 1.064 328 I HN 0.165 nan 8.210 nan 0.000 0.410 329 A N 0.383 123.209 122.820 0.011 0.000 1.908 329 A HA -0.298 4.022 4.320 0.000 0.000 0.218 329 A C 1.926 179.513 177.584 0.004 0.000 1.181 329 A CA 2.355 54.397 52.037 0.009 0.000 0.627 329 A CB -0.762 18.238 19.000 -0.000 0.000 0.818 329 A HN 0.371 nan 8.150 nan 0.000 0.445 330 D N -0.697 119.704 120.400 0.002 0.000 2.104 330 D HA -0.073 4.567 4.640 0.000 0.000 0.194 330 D C 2.090 178.388 176.300 -0.003 0.000 0.994 330 D CA 1.720 55.719 54.000 -0.003 0.000 0.830 330 D CB -0.438 40.361 40.800 -0.001 0.000 0.959 330 D HN 0.368 nan 8.370 nan 0.000 0.452 331 G N 0.203 109.007 108.800 0.007 0.000 2.402 331 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 331 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 331 G C 1.778 176.687 174.900 0.015 0.000 1.162 331 G CA 0.451 45.557 45.100 0.011 0.000 0.777 331 G HN 0.292 nan 8.290 nan 0.000 0.539 332 I N 0.592 121.185 120.570 0.038 0.000 2.163 332 I HA -0.202 3.968 4.170 0.000 0.000 0.243 332 I C 2.722 178.812 176.117 -0.045 0.000 1.085 332 I CA 1.018 62.352 61.300 0.058 0.000 1.347 332 I CB -0.236 37.817 38.000 0.088 0.000 1.044 332 I HN 0.174 nan 8.210 nan 0.000 0.408 333 I N 0.567 121.113 120.570 -0.040 0.000 2.127 333 I HA -0.247 3.923 4.170 0.000 0.000 0.241 333 I C 2.736 178.800 176.117 -0.088 0.000 1.075 333 I CA 1.783 63.044 61.300 -0.066 0.000 1.334 333 I CB -1.100 36.875 38.000 -0.042 0.000 1.040 333 I HN 0.287 nan 8.210 nan 0.000 0.405 334 G N 0.595 109.356 108.800 -0.064 0.000 2.476 334 G HA2 -0.311 3.649 3.960 0.000 0.000 0.218 334 G HA3 -0.311 3.649 3.960 0.000 0.000 0.218 334 G C 1.866 176.703 174.900 -0.105 0.000 1.164 334 G CA 1.066 46.126 45.100 -0.068 0.000 0.768 334 G HN 0.517 nan 8.290 nan 0.000 0.560 335 A N 0.042 122.790 122.820 -0.120 0.000 1.873 335 A HA -0.050 4.270 4.320 0.000 0.000 0.218 335 A C 2.658 180.047 177.584 -0.325 0.000 1.193 335 A CA 2.302 54.226 52.037 -0.188 0.000 0.629 335 A CB -0.901 18.013 19.000 -0.144 0.000 0.826 335 A HN 0.330 nan 8.150 nan 0.000 0.447 336 V N -0.306 119.373 119.914 -0.390 0.000 2.233 336 V HA -0.274 3.846 4.120 0.000 0.000 0.247 336 V C 3.057 179.014 176.094 -0.229 0.000 1.050 336 V CA 2.230 64.295 62.300 -0.392 0.000 1.010 336 V CB -1.297 30.343 31.823 -0.305 0.000 0.637 336 V HN 0.647 nan 8.190 nan 0.000 0.444 337 A N -0.238 122.488 122.820 -0.158 0.000 2.070 337 A HA -0.244 4.076 4.320 0.000 0.000 0.220 337 A C 2.229 179.756 177.584 -0.095 0.000 1.159 337 A CA 1.949 53.921 52.037 -0.108 0.000 0.656 337 A CB -0.428 18.524 19.000 -0.081 0.000 0.800 337 A HN 0.775 nan 8.150 nan 0.000 0.453 338 E N -0.676 119.461 120.200 -0.105 0.000 2.060 338 E HA -0.050 4.300 4.350 0.000 0.000 0.189 338 E C 1.619 178.167 176.600 -0.087 0.000 0.974 338 E CA 1.087 57.437 56.400 -0.084 0.000 0.808 338 E CB -0.224 29.431 29.700 -0.075 0.000 0.768 338 E HN 0.156 nan 8.360 nan 0.000 0.453 339 V N 0.691 120.534 119.914 -0.119 0.000 2.427 339 V HA 0.004 4.124 4.120 0.000 0.000 0.248 339 V C 1.284 177.325 176.094 -0.088 0.000 1.051 339 V CA 1.461 63.700 62.300 -0.103 0.000 1.048 339 V CB -0.503 31.240 31.823 -0.133 0.000 0.666 339 V HN 0.652 nan 8.190 nan 0.000 0.456 340 G N 0.334 109.070 108.800 -0.107 0.000 2.871 340 G HA2 -0.143 3.817 3.960 0.000 0.000 0.262 340 G HA3 -0.143 3.817 3.960 0.000 0.000 0.262 340 G C -0.417 174.432 174.900 -0.085 0.000 1.126 340 G CA -0.130 44.921 45.100 -0.082 0.000 1.130 340 G HN 0.363 nan 8.290 nan 0.000 0.549 341 V N 0.994 120.834 119.914 -0.123 0.000 2.498 341 V HA 0.278 4.398 4.120 0.000 0.000 0.279 341 V C 1.343 177.396 176.094 -0.068 0.000 1.048 341 V CA 0.378 62.611 62.300 -0.112 0.000 0.967 341 V CB 1.359 33.060 31.823 -0.202 0.000 0.988 341 V HN 0.642 nan 8.190 nan 0.000 0.473 342 N N 2.273 120.952 118.700 -0.035 0.000 2.420 342 N HA 0.048 4.788 4.740 0.000 0.000 0.185 342 N C 0.742 176.246 175.510 -0.010 0.000 1.033 342 N CA 0.380 53.417 53.050 -0.021 0.000 0.879 342 N CB 0.332 38.814 38.487 -0.009 0.000 1.071 342 N HN 0.640 nan 8.380 nan 0.000 0.437 343 V N 0.804 120.721 119.914 0.005 0.000 3.376 343 V HA 0.248 4.369 4.120 0.000 0.000 0.303 343 V C -2.478 173.626 176.094 0.016 0.000 1.100 343 V CA -1.581 60.728 62.300 0.016 0.000 1.126 343 V CB 0.028 31.871 31.823 0.033 0.000 1.085 343 V HN -0.014 nan 8.190 nan 0.000 0.480 344 P HA 0.392 nan 4.420 nan 0.000 0.276 344 P C -0.941 176.382 177.300 0.040 0.000 1.230 344 P CA -0.030 63.082 63.100 0.020 0.000 0.776 344 P CB 0.931 32.642 31.700 0.017 0.000 0.888 345 V N 4.579 124.517 119.914 0.041 0.000 2.448 345 V HA 0.287 4.407 4.120 0.000 0.000 0.295 345 V C -0.018 176.105 176.094 0.049 0.000 1.025 345 V CA -0.618 61.725 62.300 0.073 0.000 0.859 345 V CB 2.189 34.071 31.823 0.100 0.000 0.988 345 V HN 0.187 nan 8.190 nan 0.000 0.431 346 V N 5.841 125.782 119.914 0.045 0.000 2.284 346 V HA 0.329 4.449 4.120 0.000 0.000 0.274 346 V C 0.133 176.239 176.094 0.020 0.000 1.023 346 V CA -0.464 61.850 62.300 0.023 0.000 0.808 346 V CB 1.404 33.232 31.823 0.009 0.000 1.035 346 V HN 0.633 nan 8.190 nan 0.000 0.445 347 V N 5.189 125.116 119.914 0.021 0.000 2.834 347 V HA 0.551 4.671 4.120 0.000 0.000 0.301 347 V C 0.408 176.499 176.094 -0.005 0.000 1.066 347 V CA -0.403 61.906 62.300 0.015 0.000 1.052 347 V CB 1.604 33.439 31.823 0.020 0.000 1.021 347 V HN 0.801 nan 8.190 nan 0.000 0.480 348 R N 4.206 124.698 120.500 -0.012 0.000 2.569 348 R HA 0.460 4.800 4.340 0.000 0.000 0.293 348 R C -1.952 174.324 176.300 -0.040 0.000 1.186 348 R CA -0.349 55.735 56.100 -0.027 0.000 0.956 348 R CB 0.928 31.214 30.300 -0.023 0.000 1.196 348 R HN 0.707 nan 8.270 nan 0.000 0.444 349 L N 1.945 123.132 121.223 -0.060 0.000 2.332 349 L HA 0.666 5.006 4.340 0.000 0.000 0.269 349 L C -0.334 176.438 176.870 -0.162 0.000 1.016 349 L CA -1.037 53.752 54.840 -0.084 0.000 0.809 349 L CB 1.791 43.814 42.059 -0.060 0.000 1.280 349 L HN 0.535 nan 8.230 nan 0.000 0.447 350 E N -0.243 119.818 120.200 -0.233 0.000 2.381 350 E HA 0.624 4.974 4.350 0.000 0.000 0.286 350 E C -0.515 175.890 176.600 -0.325 0.000 0.960 350 E CA 0.412 56.572 56.400 -0.400 0.000 0.793 350 E CB 1.841 31.023 29.700 -0.863 0.000 1.225 350 E HN 0.772 nan 8.360 nan 0.000 0.420 351 G N 3.206 111.870 108.800 -0.226 0.000 2.204 351 G HA2 -0.093 3.867 3.960 0.000 0.000 0.153 351 G HA3 -0.093 3.867 3.960 0.000 0.000 0.153 351 G C -1.064 173.801 174.900 -0.057 0.000 1.295 351 G CA -0.514 44.524 45.100 -0.103 0.000 1.257 351 G HN 0.522 nan 8.290 nan 0.000 0.495 352 N N 1.447 120.130 118.700 -0.028 0.000 2.479 352 N HA 0.516 5.256 4.740 0.000 0.000 0.285 352 N C 0.738 176.236 175.510 -0.021 0.000 1.075 352 N CA 0.534 53.574 53.050 -0.018 0.000 0.967 352 N CB 0.751 39.237 38.487 -0.003 0.000 1.137 352 N HN 0.727 nan 8.380 nan 0.000 0.472 353 N N 0.262 118.950 118.700 -0.020 0.000 2.815 353 N HA -0.323 4.417 4.740 0.000 0.000 0.247 353 N C 0.688 176.182 175.510 -0.026 0.000 1.030 353 N CA 0.484 53.523 53.050 -0.019 0.000 0.881 353 N CB -0.542 37.938 38.487 -0.012 0.000 1.134 353 N HN 0.616 nan 8.380 nan 0.000 0.582 354 A N 0.556 123.353 122.820 -0.038 0.000 2.009 354 A HA -0.252 4.068 4.320 0.000 0.000 0.222 354 A C 1.899 179.456 177.584 -0.044 0.000 1.175 354 A CA 1.855 53.861 52.037 -0.051 0.000 0.651 354 A CB -0.253 18.698 19.000 -0.081 0.000 0.815 354 A HN 0.550 nan 8.150 nan 0.000 0.459 355 E N -1.245 118.933 120.200 -0.037 0.000 2.400 355 E HA 0.026 4.376 4.350 0.000 0.000 0.195 355 E C 1.775 178.361 176.600 -0.023 0.000 1.012 355 E CA 0.694 57.075 56.400 -0.031 0.000 0.875 355 E CB 0.031 29.713 29.700 -0.030 0.000 0.859 355 E HN 0.731 nan 8.360 nan 0.000 0.498 356 L N -1.785 119.426 121.223 -0.020 0.000 2.307 356 L HA 0.285 4.625 4.340 0.000 0.000 0.211 356 L C 1.987 178.847 176.870 -0.015 0.000 1.099 356 L CA 1.563 56.394 54.840 -0.016 0.000 0.816 356 L CB -0.555 41.496 42.059 -0.013 0.000 0.952 356 L HN -0.072 nan 8.230 nan 0.000 0.455 357 G N -0.019 108.771 108.800 -0.017 0.000 2.402 357 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 357 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 357 G C 1.597 176.488 174.900 -0.015 0.000 1.162 357 G CA 0.836 45.927 45.100 -0.015 0.000 0.777 357 G HN 0.637 nan 8.290 nan 0.000 0.539 358 A N 0.677 123.485 122.820 -0.020 0.000 1.908 358 A HA -0.047 4.273 4.320 0.000 0.000 0.218 358 A C 2.233 179.808 177.584 -0.015 0.000 1.181 358 A CA 2.136 54.161 52.037 -0.019 0.000 0.627 358 A CB -0.443 18.543 19.000 -0.024 0.000 0.818 358 A HN 0.344 nan 8.150 nan 0.000 0.445 359 K N -0.078 120.313 120.400 -0.015 0.000 1.991 359 K HA -0.209 4.111 4.320 0.000 0.000 0.212 359 K C 2.082 178.675 176.600 -0.012 0.000 1.049 359 K CA 1.973 58.252 56.287 -0.013 0.000 0.932 359 K CB -0.320 32.173 32.500 -0.012 0.000 0.717 359 K HN 0.392 nan 8.250 nan 0.000 0.441 360 K N 0.575 120.968 120.400 -0.012 0.000 2.293 360 K HA -0.137 4.183 4.320 0.000 0.000 0.204 360 K C 2.026 178.619 176.600 -0.012 0.000 1.045 360 K CA 1.160 57.440 56.287 -0.011 0.000 0.933 360 K CB 0.005 32.499 32.500 -0.010 0.000 0.736 360 K HN 0.208 nan 8.250 nan 0.000 0.463 361 L N -1.291 119.925 121.223 -0.011 0.000 2.253 361 L HA 0.044 4.384 4.340 0.000 0.000 0.205 361 L C 2.311 179.174 176.870 -0.012 0.000 1.078 361 L CA 0.606 55.439 54.840 -0.011 0.000 0.805 361 L CB -0.210 41.845 42.059 -0.007 0.000 0.963 361 L HN 0.144 nan 8.230 nan 0.000 0.459 362 A N -0.296 122.517 122.820 -0.011 0.000 2.014 362 A HA -0.170 4.150 4.320 0.000 0.000 0.218 362 A C 1.741 179.318 177.584 -0.011 0.000 1.163 362 A CA 1.576 53.607 52.037 -0.011 0.000 0.652 362 A CB -0.309 18.684 19.000 -0.010 0.000 0.808 362 A HN 0.275 nan 8.150 nan 0.000 0.449 363 D N -0.340 120.053 120.400 -0.012 0.000 2.137 363 D HA -0.100 4.540 4.640 0.000 0.000 0.202 363 D C 2.411 178.702 176.300 -0.014 0.000 0.970 363 D CA 1.585 55.578 54.000 -0.012 0.000 0.837 363 D CB -0.241 40.552 40.800 -0.011 0.000 0.981 363 D HN 0.480 nan 8.370 nan 0.000 0.475 364 S N -0.080 115.611 115.700 -0.016 0.000 2.421 364 S HA -0.228 4.242 4.470 0.000 0.000 0.239 364 S C 2.010 176.598 174.600 -0.021 0.000 1.054 364 S CA 2.173 60.362 58.200 -0.019 0.000 1.035 364 S CB -0.767 62.419 63.200 -0.023 0.000 0.840 364 S HN 0.448 nan 8.310 nan 0.000 0.475 365 G N 0.431 109.220 108.800 -0.018 0.000 2.184 365 G HA2 -0.260 3.700 3.960 0.000 0.000 0.264 365 G HA3 -0.260 3.700 3.960 0.000 0.000 0.264 365 G C 0.179 175.067 174.900 -0.021 0.000 0.975 365 G CA 0.657 45.746 45.100 -0.018 0.000 0.642 365 G HN 0.629 nan 8.290 nan 0.000 0.536 366 L N -0.500 120.707 121.223 -0.026 0.000 2.598 366 L HA 0.355 4.695 4.340 0.000 0.000 0.202 366 L C 0.979 177.834 176.870 -0.025 0.000 1.190 366 L CA -0.764 54.057 54.840 -0.032 0.000 0.869 366 L CB 0.054 42.086 42.059 -0.046 0.000 1.529 366 L HN -0.003 nan 8.230 nan 0.000 0.520 367 N N 1.337 120.020 118.700 -0.027 0.000 2.918 367 N HA 0.389 5.130 4.740 0.000 0.000 0.247 367 N C -1.161 174.342 175.510 -0.012 0.000 1.117 367 N CA 0.091 53.130 53.050 -0.017 0.000 1.005 367 N CB -0.039 38.439 38.487 -0.014 0.000 1.297 367 N HN 0.318 nan 8.380 nan 0.000 0.513 368 I N 2.335 122.899 120.570 -0.010 0.000 2.533 368 I HA 0.371 4.541 4.170 0.000 0.000 0.290 368 I C -0.728 175.389 176.117 -0.001 0.000 1.056 368 I CA -0.880 60.419 61.300 -0.002 0.000 1.057 368 I CB 1.952 39.949 38.000 -0.006 0.000 1.240 368 I HN -0.018 nan 8.210 nan 0.000 0.423 369 I N 5.399 125.972 120.570 0.004 0.000 2.355 369 I HA 0.430 4.600 4.170 0.000 0.000 0.288 369 I C 0.408 176.524 176.117 -0.003 0.000 0.999 369 I CA -0.356 60.944 61.300 -0.001 0.000 1.163 369 I CB 1.734 39.734 38.000 -0.000 0.000 1.316 369 I HN 0.569 nan 8.210 nan 0.000 0.454 370 A N 5.513 128.329 122.820 -0.007 0.000 2.347 370 A HA 0.804 5.124 4.320 0.000 0.000 0.287 370 A C 0.343 177.918 177.584 -0.015 0.000 1.199 370 A CA -0.325 51.706 52.037 -0.011 0.000 0.851 370 A CB -0.024 18.968 19.000 -0.014 0.000 1.118 370 A HN 0.794 nan 8.150 nan 0.000 0.525 371 A N 3.164 125.973 122.820 -0.018 0.000 2.293 371 A HA 0.586 4.906 4.320 0.000 0.000 0.302 371 A C 0.188 177.756 177.584 -0.027 0.000 1.119 371 A CA -0.604 51.420 52.037 -0.022 0.000 0.823 371 A CB 0.380 19.366 19.000 -0.024 0.000 1.097 371 A HN 0.740 nan 8.150 nan 0.000 0.491 372 K N 1.690 122.075 120.400 -0.025 0.000 2.244 372 K HA 0.487 4.807 4.320 0.000 0.000 0.263 372 K C 0.514 177.096 176.600 -0.029 0.000 1.103 372 K CA 0.627 56.897 56.287 -0.027 0.000 0.966 372 K CB 0.512 33.000 32.500 -0.020 0.000 1.429 372 K HN 1.401 nan 8.250 nan 0.000 0.434 373 G N 1.418 110.195 108.800 -0.038 0.000 2.828 373 G HA2 -0.282 3.678 3.960 0.000 0.000 0.463 373 G HA3 -0.282 3.678 3.960 0.000 0.000 0.463 373 G C 0.243 175.127 174.900 -0.027 0.000 1.394 373 G CA -0.633 44.447 45.100 -0.034 0.000 0.862 373 G HN 0.397 nan 8.290 nan 0.000 0.540 374 L N 0.678 121.893 121.223 -0.013 0.000 1.948 374 L HA 0.021 4.361 4.340 0.000 0.000 0.212 374 L C 3.344 180.186 176.870 -0.046 0.000 1.074 374 L CA 3.606 58.438 54.840 -0.013 0.000 0.753 374 L CB -1.305 40.765 42.059 0.018 0.000 0.888 374 L HN 1.078 nan 8.230 nan 0.000 0.432 375 T N -2.147 112.383 114.554 -0.040 0.000 2.946 375 T HA -0.187 4.163 4.350 0.000 0.000 0.271 375 T C 1.395 176.033 174.700 -0.104 0.000 1.104 375 T CA 1.303 63.355 62.100 -0.081 0.000 1.114 375 T CB -0.467 68.401 68.868 -0.001 0.000 0.867 375 T HN 0.439 nan 8.240 nan 0.000 0.513 376 D N 1.579 121.941 120.400 -0.063 0.000 2.154 376 D HA 0.169 4.809 4.640 0.000 0.000 0.211 376 D C 2.417 178.677 176.300 -0.066 0.000 0.977 376 D CA 1.032 55.001 54.000 -0.051 0.000 0.869 376 D CB -0.617 40.166 40.800 -0.029 0.000 1.022 376 D HN 0.226 nan 8.370 nan 0.000 0.461 377 A N 0.887 123.673 122.820 -0.056 0.000 1.971 377 A HA -0.190 4.130 4.320 0.000 0.000 0.222 377 A C 2.304 179.845 177.584 -0.070 0.000 1.182 377 A CA 2.828 54.835 52.037 -0.049 0.000 0.649 377 A CB -1.312 17.664 19.000 -0.039 0.000 0.818 377 A HN 0.388 nan 8.150 nan 0.000 0.458 378 A N -0.759 121.987 122.820 -0.123 0.000 1.829 378 A HA -0.263 4.057 4.320 0.000 0.000 0.216 378 A C 2.068 179.562 177.584 -0.150 0.000 1.207 378 A CA 1.821 53.746 52.037 -0.188 0.000 0.622 378 A CB -0.932 17.821 19.000 -0.411 0.000 0.846 378 A HN 0.643 nan 8.150 nan 0.000 0.447 379 Q N -0.842 118.855 119.800 -0.171 0.000 2.197 379 Q HA -0.242 4.098 4.340 0.000 0.000 0.207 379 Q C 2.299 178.289 176.000 -0.016 0.000 0.984 379 Q CA 1.535 57.308 55.803 -0.050 0.000 0.869 379 Q CB -0.264 28.471 28.738 -0.005 0.000 0.906 379 Q HN 0.644 nan 8.270 nan 0.000 0.426 380 Q N -0.070 119.714 119.800 -0.027 0.000 2.084 380 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 380 Q C 2.439 178.436 176.000 -0.004 0.000 0.978 380 Q CA 1.891 57.688 55.803 -0.011 0.000 0.844 380 Q CB -0.318 28.412 28.738 -0.014 0.000 0.898 380 Q HN 0.501 nan 8.270 nan 0.000 0.426 381 V N -2.381 117.528 119.914 -0.008 0.000 2.407 381 V HA -0.105 4.015 4.120 0.000 0.000 0.245 381 V C 2.404 178.505 176.094 0.011 0.000 1.041 381 V CA 1.153 63.454 62.300 0.003 0.000 1.040 381 V CB -1.203 30.621 31.823 0.002 0.000 0.671 381 V HN 0.011 nan 8.190 nan 0.000 0.455 382 V N 1.392 121.312 119.914 0.011 0.000 2.453 382 V HA -0.237 3.883 4.120 0.000 0.000 0.252 382 V C 3.082 179.193 176.094 0.028 0.000 1.068 382 V CA 2.310 64.627 62.300 0.029 0.000 1.070 382 V CB -1.472 30.381 31.823 0.051 0.000 0.664 382 V HN 0.660 nan 8.190 nan 0.000 0.461 383 A N 0.243 123.077 122.820 0.022 0.000 1.873 383 A HA 0.029 4.349 4.320 0.000 0.000 0.215 383 A C 2.147 179.741 177.584 0.017 0.000 1.186 383 A CA 1.425 53.475 52.037 0.021 0.000 0.616 383 A CB -0.746 18.264 19.000 0.017 0.000 0.823 383 A HN 0.644 nan 8.150 nan 0.000 0.442 384 A N -0.623 122.206 122.820 0.015 0.000 2.176 384 A HA 0.453 4.773 4.320 0.000 0.000 0.214 384 A C 0.316 177.910 177.584 0.016 0.000 1.327 384 A CA 0.626 52.672 52.037 0.014 0.000 1.015 384 A CB -0.875 18.133 19.000 0.013 0.000 0.818 384 A HN 0.344 nan 8.150 nan 0.000 0.500 385 V N 0.000 119.925 119.914 0.018 0.000 2.409 385 V HA 0.000 4.120 4.120 0.000 0.000 0.244 385 V CA 0.000 62.311 62.300 0.019 0.000 1.235 385 V CB 0.000 31.836 31.823 0.022 0.000 1.184 385 V HN 0.000 nan 8.190 nan 0.000 0.556