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 1p8p_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDNSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.644 176.600 0.074 0.000 0.988 6 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 6 K CB 0.000 32.555 32.500 0.092 0.000 1.064 7 P HA 0.530 nan 4.420 nan 0.000 0.290 7 P C -0.828 176.525 177.300 0.088 0.000 1.275 7 P CA -0.733 62.416 63.100 0.082 0.000 0.841 7 P CB 0.741 32.468 31.700 0.045 0.000 1.042 8 I N 1.548 122.126 120.570 0.012 0.000 2.509 8 I HA 0.439 4.604 4.170 -0.007 0.000 0.293 8 I C 0.038 176.112 176.117 -0.072 0.000 1.020 8 I CA -0.757 60.488 61.300 -0.092 0.000 1.088 8 I CB 1.705 39.498 38.000 -0.345 0.000 1.267 8 I HN 0.431 nan 8.210 nan 0.000 0.430 9 E N 5.000 125.167 120.200 -0.055 0.000 2.241 9 E HA 0.540 4.886 4.350 -0.007 0.000 0.263 9 E C -1.551 175.031 176.600 -0.030 0.000 0.882 9 E CA -0.611 55.776 56.400 -0.022 0.000 0.769 9 E CB 1.751 31.459 29.700 0.013 0.000 1.185 9 E HN 0.343 nan 8.360 nan 0.000 0.415 10 I N 5.393 125.952 120.570 -0.018 0.000 2.342 10 I HA 0.295 4.461 4.170 -0.007 0.000 0.291 10 I C -0.361 175.762 176.117 0.010 0.000 1.010 10 I CA -0.089 61.204 61.300 -0.012 0.000 1.308 10 I CB 1.085 39.077 38.000 -0.013 0.000 1.400 10 I HN 0.499 nan 8.210 nan 0.000 0.488 11 I N 5.665 126.224 120.570 -0.018 0.000 2.418 11 I HA 0.471 4.636 4.170 -0.007 0.000 0.287 11 I C 0.546 176.667 176.117 0.006 0.000 1.008 11 I CA -0.566 60.705 61.300 -0.050 0.000 1.104 11 I CB 1.672 39.585 38.000 -0.145 0.000 1.264 11 I HN 0.652 nan 8.210 nan 0.000 0.438 12 G N 4.400 113.217 108.800 0.029 0.000 2.338 12 G HA2 0.597 4.553 3.960 -0.007 0.000 0.298 12 G HA3 0.597 4.553 3.960 -0.007 0.000 0.298 12 G C -0.333 174.627 174.900 0.100 0.000 1.140 12 G CA -0.386 44.750 45.100 0.061 0.000 0.860 12 G HN 0.749 nan 8.290 nan 0.000 0.470 13 A N 4.803 127.732 122.820 0.183 0.000 2.802 13 A HA 0.631 4.947 4.320 -0.007 0.000 0.344 13 A C -2.185 175.655 177.584 0.427 0.000 1.215 13 A CA -1.391 50.874 52.037 0.380 0.000 0.821 13 A CB 1.121 20.307 19.000 0.310 0.000 1.099 13 A HN 0.471 nan 8.150 nan 0.000 0.479 14 P HA 0.207 nan 4.420 nan 0.000 0.237 14 P C -1.010 176.583 177.300 0.489 0.000 1.788 14 P CA 0.269 63.579 63.100 0.350 0.000 1.061 14 P CB -0.459 31.377 31.700 0.227 0.000 1.967 15 F N 2.077 122.119 119.950 0.154 0.000 2.532 15 F HA 0.420 4.943 4.527 -0.007 0.000 0.321 15 F C 0.780 176.568 175.800 -0.021 0.000 1.089 15 F CA -0.486 57.498 58.000 -0.027 0.000 0.926 15 F CB 2.282 41.068 39.000 -0.357 0.000 1.168 15 F HN 0.081 nan 8.300 nan 0.000 0.459 16 S N 1.846 117.212 115.700 -0.556 0.000 2.993 16 S HA 0.181 4.647 4.470 -0.007 0.000 0.257 16 S C 0.699 175.011 174.600 -0.480 0.000 0.997 16 S CA -0.444 57.541 58.200 -0.359 0.000 1.191 16 S CB 0.015 63.098 63.200 -0.195 0.000 1.143 16 S HN 0.561 nan 8.310 nan 0.000 0.655 17 K N 1.901 121.732 120.400 -0.948 0.000 2.486 17 K HA 0.294 4.610 4.320 -0.007 0.000 0.194 17 K C 1.762 178.247 176.600 -0.192 0.000 1.033 17 K CA 0.809 56.748 56.287 -0.580 0.000 1.004 17 K CB -0.588 31.482 32.500 -0.717 0.000 0.798 17 K HN 0.547 nan 8.250 nan 0.000 0.495 18 G N 0.104 108.845 108.800 -0.099 0.000 2.744 18 G HA2 -0.087 3.868 3.960 -0.007 0.000 0.211 18 G HA3 -0.087 3.868 3.960 -0.007 0.000 0.211 18 G C -0.071 174.849 174.900 0.033 0.000 1.143 18 G CA 0.329 45.485 45.100 0.093 0.000 0.788 18 G HN 0.409 nan 8.290 nan 0.000 0.534 19 Q N -2.200 117.529 119.800 -0.119 0.000 2.633 19 Q HA 0.389 4.725 4.340 -0.007 0.000 0.289 19 Q C -2.590 173.319 176.000 -0.152 0.000 0.940 19 Q CA -1.417 54.266 55.803 -0.200 0.000 0.785 19 Q CB 1.338 29.688 28.738 -0.647 0.000 1.467 19 Q HN -0.095 nan 8.270 nan 0.000 0.401 20 P HA -0.126 nan 4.420 nan 0.000 0.225 20 P C -0.471 176.780 177.300 -0.081 0.000 1.148 20 P CA 0.765 63.819 63.100 -0.076 0.000 0.779 20 P CB 0.309 31.983 31.700 -0.044 0.000 0.780 21 R N 1.078 121.515 120.500 -0.105 0.000 2.308 21 R HA 0.390 4.726 4.340 -0.007 0.000 0.325 21 R C 1.000 177.254 176.300 -0.078 0.000 1.161 21 R CA -0.360 55.693 56.100 -0.080 0.000 1.022 21 R CB 0.346 30.601 30.300 -0.075 0.000 1.091 21 R HN 0.072 nan 8.270 nan 0.000 0.497 22 G N 0.178 108.941 108.800 -0.063 0.000 2.614 22 G HA2 0.332 4.288 3.960 -0.007 0.000 0.239 22 G HA3 0.332 4.288 3.960 -0.007 0.000 0.239 22 G C 0.906 175.783 174.900 -0.038 0.000 1.240 22 G CA 0.428 45.493 45.100 -0.058 0.000 0.842 22 G HN 0.685 nan 8.290 nan 0.000 0.584 23 G N -1.224 107.559 108.800 -0.029 0.000 2.352 23 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.204 23 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.204 23 G C 1.330 176.230 174.900 -0.000 0.000 1.004 23 G CA 0.788 45.882 45.100 -0.010 0.000 0.648 23 G HN 1.446 nan 8.290 nan 0.000 0.491 24 V N 2.210 122.118 119.914 -0.010 0.000 2.490 24 V HA -0.066 4.050 4.120 -0.007 0.000 0.250 24 V C 2.608 178.723 176.094 0.034 0.000 1.061 24 V CA 2.444 64.750 62.300 0.010 0.000 1.064 24 V CB -0.555 31.265 31.823 -0.005 0.000 0.670 24 V HN 0.692 nan 8.190 nan 0.000 0.461 25 E N 1.724 121.940 120.200 0.027 0.000 2.472 25 E HA -0.224 4.121 4.350 -0.007 0.000 0.200 25 E C 1.598 178.241 176.600 0.070 0.000 1.046 25 E CA 1.080 57.522 56.400 0.071 0.000 0.871 25 E CB -0.342 29.397 29.700 0.064 0.000 0.806 25 E HN 0.642 nan 8.360 nan 0.000 0.533 26 K N 0.342 120.770 120.400 0.046 0.000 2.404 26 K HA 0.140 4.456 4.320 -0.007 0.000 0.194 26 K C 1.897 178.523 176.600 0.043 0.000 1.023 26 K CA 0.387 56.699 56.287 0.041 0.000 1.094 26 K CB 0.256 32.772 32.500 0.027 0.000 0.841 26 K HN 0.230 nan 8.250 nan 0.000 0.523 27 G N 2.935 111.765 108.800 0.051 0.000 2.514 27 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.217 27 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.217 27 G C -1.049 173.880 174.900 0.049 0.000 1.198 27 G CA 0.723 45.853 45.100 0.050 0.000 0.780 27 G HN 0.189 nan 8.290 nan 0.000 0.565 28 P HA -0.104 nan 4.420 nan 0.000 0.216 28 P C 2.188 179.511 177.300 0.038 0.000 1.153 28 P CA 2.183 65.315 63.100 0.053 0.000 0.858 28 P CB -0.170 31.571 31.700 0.069 0.000 0.789 29 A N -0.312 122.530 122.820 0.037 0.000 1.898 29 A HA -0.082 4.234 4.320 -0.007 0.000 0.216 29 A C 2.313 179.911 177.584 0.022 0.000 1.181 29 A CA 2.005 54.059 52.037 0.027 0.000 0.620 29 A CB -1.575 17.441 19.000 0.026 0.000 0.819 29 A HN 0.192 nan 8.150 nan 0.000 0.442 30 A N -0.130 122.705 122.820 0.025 0.000 1.877 30 A HA -0.039 4.277 4.320 -0.007 0.000 0.216 30 A C 2.123 179.718 177.584 0.019 0.000 1.186 30 A CA 1.480 53.530 52.037 0.022 0.000 0.620 30 A CB -0.637 18.377 19.000 0.024 0.000 0.822 30 A HN 0.467 nan 8.150 nan 0.000 0.443 31 L N -1.156 120.080 121.223 0.021 0.000 2.191 31 L HA -0.158 4.177 4.340 -0.007 0.000 0.212 31 L C 2.843 179.719 176.870 0.011 0.000 1.103 31 L CA 1.046 55.895 54.840 0.016 0.000 0.769 31 L CB -0.424 41.645 42.059 0.017 0.000 0.908 31 L HN 0.368 nan 8.230 nan 0.000 0.438 32 R N -0.066 120.441 120.500 0.012 0.000 2.062 32 R HA -0.118 4.218 4.340 -0.007 0.000 0.226 32 R C 2.266 178.569 176.300 0.006 0.000 1.125 32 R CA 0.747 56.851 56.100 0.007 0.000 0.966 32 R CB -0.178 30.127 30.300 0.008 0.000 0.861 32 R HN 0.027 nan 8.270 nan 0.000 0.433 33 K N 1.327 121.732 120.400 0.009 0.000 2.127 33 K HA -0.128 4.188 4.320 -0.007 0.000 0.208 33 K C 1.579 178.183 176.600 0.007 0.000 1.047 33 K CA 1.752 58.044 56.287 0.008 0.000 0.927 33 K CB -0.270 32.236 32.500 0.010 0.000 0.716 33 K HN 0.184 nan 8.250 nan 0.000 0.450 34 A N -0.659 122.166 122.820 0.009 0.000 2.252 34 A HA 0.263 4.579 4.320 -0.007 0.000 0.207 34 A C 1.123 178.711 177.584 0.006 0.000 1.194 34 A CA 0.738 52.780 52.037 0.009 0.000 0.809 34 A CB -0.761 18.246 19.000 0.012 0.000 0.814 34 A HN 0.507 nan 8.150 nan 0.000 0.482 35 G N -1.068 107.734 108.800 0.003 0.000 2.198 35 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.257 35 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.257 35 G C 0.635 175.533 174.900 -0.004 0.000 1.042 35 G CA 0.494 45.594 45.100 -0.000 0.000 0.791 35 G HN 0.905 nan 8.290 nan 0.000 0.502 36 L N 0.098 121.319 121.223 -0.004 0.000 2.012 36 L HA 0.001 4.336 4.340 -0.007 0.000 0.210 36 L C 2.755 179.612 176.870 -0.021 0.000 1.073 36 L CA 2.882 57.716 54.840 -0.010 0.000 0.748 36 L CB -0.687 41.368 42.059 -0.006 0.000 0.891 36 L HN 0.323 nan 8.230 nan 0.000 0.431 37 V N -0.427 119.474 119.914 -0.022 0.000 2.427 37 V HA -0.223 3.893 4.120 -0.007 0.000 0.248 37 V C 2.533 178.609 176.094 -0.031 0.000 1.051 37 V CA 1.713 63.993 62.300 -0.033 0.000 1.048 37 V CB -0.688 31.119 31.823 -0.026 0.000 0.666 37 V HN 0.425 nan 8.190 nan 0.000 0.456 38 E N 0.203 120.392 120.200 -0.019 0.000 2.150 38 E HA -0.137 4.209 4.350 -0.007 0.000 0.193 38 E C 2.200 178.791 176.600 -0.014 0.000 0.985 38 E CA 0.906 57.297 56.400 -0.015 0.000 0.814 38 E CB -0.208 29.488 29.700 -0.008 0.000 0.752 38 E HN 0.554 nan 8.360 nan 0.000 0.466 39 K N -0.064 120.327 120.400 -0.015 0.000 2.228 39 K HA 0.042 4.358 4.320 -0.007 0.000 0.202 39 K C 1.929 178.516 176.600 -0.021 0.000 1.051 39 K CA 0.524 56.804 56.287 -0.012 0.000 0.960 39 K CB 0.047 32.542 32.500 -0.008 0.000 0.743 39 K HN 0.108 nan 8.250 nan 0.000 0.458 40 L N 1.062 122.261 121.223 -0.041 0.000 2.156 40 L HA -0.126 4.209 4.340 -0.007 0.000 0.208 40 L C 1.990 178.827 176.870 -0.054 0.000 1.095 40 L CA 1.115 55.911 54.840 -0.074 0.000 0.770 40 L CB -0.125 41.846 42.059 -0.145 0.000 0.914 40 L HN 0.116 nan 8.230 nan 0.000 0.439 41 K N 0.159 120.537 120.400 -0.037 0.000 2.209 41 K HA -0.174 4.142 4.320 -0.007 0.000 0.204 41 K C 1.389 177.989 176.600 -0.000 0.000 1.048 41 K CA 1.078 57.354 56.287 -0.019 0.000 0.940 41 K CB -0.041 32.449 32.500 -0.017 0.000 0.729 41 K HN 0.380 nan 8.250 nan 0.000 0.451 42 E N 0.863 121.064 120.200 0.002 0.000 2.494 42 E HA -0.048 4.298 4.350 -0.007 0.000 0.193 42 E C 0.658 177.272 176.600 0.024 0.000 1.074 42 E CA 0.316 56.724 56.400 0.013 0.000 0.867 42 E CB 0.150 29.857 29.700 0.012 0.000 0.924 42 E HN 0.361 nan 8.360 nan 0.000 0.502 43 T N -1.738 112.836 114.554 0.034 0.000 2.920 43 T HA 0.103 4.449 4.350 -0.007 0.000 0.292 43 T C 1.058 175.814 174.700 0.093 0.000 1.093 43 T CA -0.697 61.444 62.100 0.068 0.000 0.944 43 T CB 0.862 69.790 68.868 0.099 0.000 1.605 43 T HN 0.129 nan 8.240 nan 0.000 0.590 44 E N -0.772 119.518 120.200 0.151 0.000 2.437 44 E HA 0.121 4.467 4.350 -0.007 0.000 0.189 44 E C -0.887 175.706 176.600 -0.011 0.000 1.054 44 E CA -0.478 55.957 56.400 0.057 0.000 0.874 44 E CB -0.169 29.538 29.700 0.013 0.000 1.011 44 E HN 0.594 nan 8.360 nan 0.000 0.474 45 Y N 0.910 121.195 120.300 -0.025 0.000 2.457 45 Y HA 0.310 4.855 4.550 -0.008 0.000 0.333 45 Y C 0.480 176.334 175.900 -0.077 0.000 1.119 45 Y CA -1.243 56.825 58.100 -0.053 0.000 1.143 45 Y CB 1.151 39.537 38.460 -0.123 0.000 1.230 45 Y HN -0.071 nan 8.280 nan 0.000 0.469 46 N N 1.091 119.838 118.700 0.079 0.000 2.444 46 N HA 0.392 5.128 4.740 -0.007 0.000 0.271 46 N C -1.535 173.975 175.510 0.000 0.000 1.069 46 N CA -0.041 53.022 53.050 0.021 0.000 0.965 46 N CB 1.237 39.728 38.487 0.007 0.000 1.092 46 N HN 0.251 nan 8.380 nan 0.000 0.476 47 V N 3.169 123.066 119.914 -0.028 0.000 2.604 47 V HA 0.492 4.607 4.120 -0.007 0.000 0.305 47 V C 0.053 176.124 176.094 -0.039 0.000 1.043 47 V CA -0.772 61.492 62.300 -0.060 0.000 0.888 47 V CB 2.103 33.870 31.823 -0.093 0.000 0.995 47 V HN 0.596 nan 8.190 nan 0.000 0.429 48 R N 2.133 122.612 120.500 -0.035 0.000 2.575 48 R HA 0.456 4.791 4.340 -0.007 0.000 0.293 48 R C -1.739 174.559 176.300 -0.004 0.000 0.983 48 R CA -0.600 55.491 56.100 -0.016 0.000 0.887 48 R CB 1.892 32.191 30.300 -0.003 0.000 1.184 48 R HN 0.798 nan 8.270 nan 0.000 0.445 49 D N 2.067 122.466 120.400 -0.002 0.000 2.412 49 D HA 0.075 4.711 4.640 -0.007 0.000 0.224 49 D C 0.801 177.126 176.300 0.041 0.000 1.093 49 D CA -0.126 53.883 54.000 0.017 0.000 0.850 49 D CB 0.763 41.563 40.800 -0.000 0.000 1.046 49 D HN 0.576 nan 8.370 nan 0.000 0.507 50 H N 3.902 122.953 119.070 -0.032 0.000 2.457 50 H HA 0.063 4.615 4.556 -0.007 0.000 0.294 50 H C 0.905 176.210 175.328 -0.038 0.000 1.064 50 H CA 1.659 57.687 56.048 -0.033 0.000 1.330 50 H CB 0.236 29.979 29.762 -0.032 0.000 1.395 50 H HN 0.657 nan 8.280 nan 0.000 0.541 51 G N 0.477 109.354 108.800 0.127 0.000 2.549 51 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.404 51 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.404 51 G C -1.535 173.416 174.900 0.086 0.000 1.292 51 G CA -0.138 45.000 45.100 0.064 0.000 0.935 51 G HN 0.341 nan 8.290 nan 0.000 0.512 52 D N 0.747 121.162 120.400 0.025 0.000 2.193 52 D HA 0.531 5.166 4.640 -0.007 0.000 0.244 52 D C 0.954 177.194 176.300 -0.100 0.000 1.064 52 D CA -0.266 53.725 54.000 -0.015 0.000 0.845 52 D CB 1.403 42.196 40.800 -0.011 0.000 1.148 52 D HN 0.518 nan 8.370 nan 0.000 0.464 53 L N 1.098 122.190 121.223 -0.219 0.000 2.461 53 L HA 0.311 4.647 4.340 -0.007 0.000 0.272 53 L C 0.744 177.220 176.870 -0.656 0.000 1.197 53 L CA -0.424 54.145 54.840 -0.451 0.000 0.836 53 L CB 0.403 42.051 42.059 -0.685 0.000 1.105 53 L HN 0.321 nan 8.230 nan 0.000 0.477 54 A N 3.541 126.059 122.820 -0.503 0.000 2.249 54 A HA 0.610 4.926 4.320 -0.007 0.000 0.314 54 A C -0.847 176.513 177.584 -0.372 0.000 1.290 54 A CA -0.397 51.435 52.037 -0.342 0.000 0.893 54 A CB -0.077 18.832 19.000 -0.151 0.000 1.165 54 A HN 0.437 nan 8.150 nan 0.000 0.530 55 F N 2.792 122.774 119.950 0.053 0.000 2.391 55 F HA 0.377 4.899 4.527 -0.007 0.000 0.359 55 F C 0.755 176.599 175.800 0.074 0.000 1.122 55 F CA -0.838 57.195 58.000 0.056 0.000 1.120 55 F CB 1.484 40.575 39.000 0.152 0.000 1.142 55 F HN 0.454 nan 8.300 nan 0.000 0.483 56 V N 0.682 120.722 119.914 0.210 0.000 2.508 56 V HA 0.228 4.344 4.120 -0.007 0.000 0.281 56 V C 0.155 176.342 176.094 0.156 0.000 1.041 56 V CA -0.622 61.758 62.300 0.134 0.000 1.016 56 V CB 0.767 32.633 31.823 0.072 0.000 0.984 56 V HN 0.610 nan 8.190 nan 0.000 0.478 57 D N 3.928 124.408 120.400 0.135 0.000 2.312 57 D HA 0.255 4.890 4.640 -0.007 0.000 0.252 57 D C -0.183 176.170 176.300 0.088 0.000 1.150 57 D CA 0.008 54.083 54.000 0.124 0.000 0.870 57 D CB 1.859 42.717 40.800 0.097 0.000 1.153 57 D HN 0.579 nan 8.370 nan 0.000 0.457 58 V N 6.993 126.960 119.914 0.088 0.000 2.470 58 V HA 0.133 4.249 4.120 -0.007 0.000 0.276 58 V C -1.612 174.517 176.094 0.059 0.000 1.040 58 V CA -1.126 61.214 62.300 0.066 0.000 1.008 58 V CB 0.788 32.650 31.823 0.066 0.000 0.990 58 V HN 0.462 nan 8.190 nan 0.000 0.477 59 P HA 0.125 nan 4.420 nan 0.000 0.276 59 P C 0.149 177.476 177.300 0.044 0.000 1.230 59 P CA -0.099 63.026 63.100 0.043 0.000 0.776 59 P CB 0.329 32.050 31.700 0.035 0.000 0.888 60 N N 0.754 119.480 118.700 0.044 0.000 2.740 60 N HA -0.192 4.544 4.740 -0.007 0.000 0.248 60 N C -0.354 175.190 175.510 0.057 0.000 1.062 60 N CA 0.614 53.691 53.050 0.046 0.000 0.704 60 N CB -1.482 37.030 38.487 0.041 0.000 0.968 60 N HN 0.427 nan 8.380 nan 0.000 0.547 61 D N 0.423 120.861 120.400 0.064 0.000 2.489 61 D HA 0.089 4.725 4.640 -0.007 0.000 0.237 61 D C -0.520 175.833 176.300 0.089 0.000 1.212 61 D CA 0.243 54.291 54.000 0.080 0.000 1.058 61 D CB -0.236 40.615 40.800 0.086 0.000 1.098 61 D HN 0.280 nan 8.370 nan 0.000 0.509 62 S N 3.294 119.050 115.700 0.092 0.000 2.572 62 S HA 0.229 4.695 4.470 -0.007 0.000 0.279 62 S C -2.166 172.514 174.600 0.134 0.000 1.341 62 S CA -0.995 57.264 58.200 0.099 0.000 1.043 62 S CB 0.934 64.190 63.200 0.094 0.000 0.887 62 S HN 0.394 nan 8.310 nan 0.000 0.516 63 P HA 0.107 nan 4.420 nan 0.000 0.267 63 P C -0.779 176.644 177.300 0.205 0.000 1.205 63 P CA -0.179 63.007 63.100 0.144 0.000 0.765 63 P CB 0.166 31.918 31.700 0.087 0.000 0.828 64 F N 5.021 125.018 119.950 0.079 0.000 2.384 64 F HA 0.196 4.718 4.527 -0.007 0.000 0.359 64 F C 1.082 176.920 175.800 0.063 0.000 1.143 64 F CA 0.152 58.200 58.000 0.079 0.000 1.216 64 F CB -0.658 38.407 39.000 0.108 0.000 1.512 64 F HN 0.517 nan 8.300 nan 0.000 0.573 65 Q N 2.309 121.964 119.800 -0.242 0.000 1.628 65 Q HA -0.360 3.975 4.340 -0.007 0.000 0.315 65 Q C 1.029 176.954 176.000 -0.125 0.000 0.872 65 Q CA 1.986 57.619 55.803 -0.284 0.000 0.951 65 Q CB -1.528 26.886 28.738 -0.542 0.000 2.533 65 Q HN 0.642 nan 8.270 nan 0.000 0.613 66 I N 0.860 121.359 120.570 -0.119 0.000 3.081 66 I HA 0.022 4.188 4.170 -0.007 0.000 0.274 66 I C 0.609 176.735 176.117 0.015 0.000 1.178 66 I CA 0.239 61.514 61.300 -0.042 0.000 1.460 66 I CB 0.797 38.767 38.000 -0.049 0.000 1.137 66 I HN 0.124 nan 8.210 nan 0.000 0.443 67 V N 2.909 122.851 119.914 0.048 0.000 2.694 67 V HA -0.087 4.029 4.120 -0.007 0.000 0.306 67 V C 0.105 176.283 176.094 0.141 0.000 1.054 67 V CA 0.461 62.834 62.300 0.121 0.000 1.161 67 V CB 0.004 31.958 31.823 0.217 0.000 0.916 67 V HN 0.225 nan 8.190 nan 0.000 0.490 68 K N 3.609 124.085 120.400 0.127 0.000 2.203 68 K HA 0.444 4.760 4.320 -0.007 0.000 0.251 68 K C 0.238 176.923 176.600 0.142 0.000 0.944 68 K CA -0.859 55.498 56.287 0.118 0.000 0.829 68 K CB 0.978 33.524 32.500 0.077 0.000 1.125 68 K HN 0.691 nan 8.250 nan 0.000 0.430 69 N N 0.963 119.744 118.700 0.135 0.000 2.727 69 N HA -0.136 4.600 4.740 -0.007 0.000 0.249 69 N C -1.838 173.802 175.510 0.216 0.000 1.048 69 N CA 0.494 53.633 53.050 0.148 0.000 0.714 69 N CB -1.051 37.503 38.487 0.111 0.000 0.959 69 N HN 0.565 nan 8.380 nan 0.000 0.544 70 P HA -0.170 nan 4.420 nan 0.000 0.216 70 P C 1.203 178.686 177.300 0.306 0.000 1.150 70 P CA 1.343 64.674 63.100 0.385 0.000 0.837 70 P CB 0.141 32.055 31.700 0.357 0.000 0.786 71 R N -0.415 120.188 120.500 0.171 0.000 2.127 71 R HA 0.087 4.423 4.340 -0.007 0.000 0.217 71 R C 2.633 178.961 176.300 0.046 0.000 1.074 71 R CA 1.053 57.199 56.100 0.077 0.000 0.991 71 R CB -0.546 29.799 30.300 0.074 0.000 0.895 71 R HN 0.176 nan 8.270 nan 0.000 0.450 72 S N 0.426 116.195 115.700 0.115 0.000 2.371 72 S HA -0.048 4.418 4.470 -0.007 0.000 0.224 72 S C 2.051 176.759 174.600 0.180 0.000 1.029 72 S CA 0.926 59.225 58.200 0.165 0.000 0.978 72 S CB 0.082 63.416 63.200 0.223 0.000 0.833 72 S HN 0.045 nan 8.310 nan 0.000 0.466 73 V N 1.615 121.666 119.914 0.228 0.000 2.548 73 V HA -0.026 4.090 4.120 -0.007 0.000 0.249 73 V C 2.544 178.513 176.094 -0.209 0.000 1.055 73 V CA 1.675 64.071 62.300 0.160 0.000 1.065 73 V CB -1.353 30.697 31.823 0.379 0.000 0.681 73 V HN 0.557 nan 8.190 nan 0.000 0.462 74 G N 0.207 108.754 108.800 -0.422 0.000 2.402 74 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.216 74 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.216 74 G C 1.597 176.280 174.900 -0.362 0.000 1.162 74 G CA 1.102 45.629 45.100 -0.955 0.000 0.777 74 G HN 0.461 nan 8.290 nan 0.000 0.539 75 K N 1.244 121.491 120.400 -0.254 0.000 2.057 75 K HA 0.183 4.499 4.320 -0.007 0.000 0.206 75 K C 2.675 179.113 176.600 -0.270 0.000 1.050 75 K CA 1.535 57.692 56.287 -0.216 0.000 0.935 75 K CB -0.784 31.651 32.500 -0.108 0.000 0.715 75 K HN 0.149 nan 8.250 nan 0.000 0.439 76 A N 1.275 123.870 122.820 -0.375 0.000 1.892 76 A HA -0.230 4.086 4.320 -0.007 0.000 0.218 76 A C 2.028 179.347 177.584 -0.442 0.000 1.188 76 A CA 2.080 53.749 52.037 -0.614 0.000 0.631 76 A CB -0.814 17.106 19.000 -1.801 0.000 0.822 76 A HN 0.482 nan 8.150 nan 0.000 0.447 77 N N -0.770 117.700 118.700 -0.384 0.000 2.270 77 N HA -0.142 4.594 4.740 -0.007 0.000 0.181 77 N C 1.795 177.105 175.510 -0.332 0.000 1.016 77 N CA 1.388 54.344 53.050 -0.157 0.000 0.870 77 N CB -0.169 38.396 38.487 0.130 0.000 0.979 77 N HN 0.823 nan 8.380 nan 0.000 0.431 78 E N 1.188 120.952 120.200 -0.726 0.000 2.152 78 E HA -0.180 4.165 4.350 -0.007 0.000 0.192 78 E C 1.938 178.126 176.600 -0.687 0.000 0.983 78 E CA 0.772 56.305 56.400 -1.445 0.000 0.818 78 E CB 0.049 28.764 29.700 -1.642 0.000 0.758 78 E HN 0.315 nan 8.360 nan 0.000 0.467 79 Q N 0.108 119.678 119.800 -0.384 0.000 2.123 79 Q HA -0.155 4.181 4.340 -0.007 0.000 0.199 79 Q C 2.254 178.178 176.000 -0.127 0.000 0.966 79 Q CA 1.118 56.806 55.803 -0.193 0.000 0.845 79 Q CB -0.033 28.668 28.738 -0.062 0.000 0.907 79 Q HN 0.383 nan 8.270 nan 0.000 0.439 80 L N 0.603 121.778 121.223 -0.080 0.000 2.056 80 L HA 0.005 4.341 4.340 -0.007 0.000 0.207 80 L C 2.222 179.056 176.870 -0.060 0.000 1.078 80 L CA 2.109 56.934 54.840 -0.025 0.000 0.749 80 L CB -0.838 41.243 42.059 0.035 0.000 0.901 80 L HN 0.231 nan 8.230 nan 0.000 0.433 81 A N -0.457 122.299 122.820 -0.106 0.000 1.978 81 A HA -0.111 4.205 4.320 -0.007 0.000 0.220 81 A C 2.400 179.944 177.584 -0.066 0.000 1.170 81 A CA 1.730 53.735 52.037 -0.053 0.000 0.636 81 A CB -1.046 17.908 19.000 -0.077 0.000 0.810 81 A HN 0.583 nan 8.150 nan 0.000 0.448 82 A N -0.868 121.875 122.820 -0.129 0.000 1.968 82 A HA 0.142 4.458 4.320 -0.007 0.000 0.217 82 A C 2.143 179.689 177.584 -0.063 0.000 1.169 82 A CA 1.472 53.453 52.037 -0.094 0.000 0.638 82 A CB -0.532 18.394 19.000 -0.123 0.000 0.812 82 A HN 0.337 nan 8.150 nan 0.000 0.446 83 V N -0.551 119.316 119.914 -0.078 0.000 2.407 83 V HA -0.158 3.958 4.120 -0.007 0.000 0.245 83 V C 2.537 178.579 176.094 -0.086 0.000 1.041 83 V CA 1.704 63.946 62.300 -0.097 0.000 1.040 83 V CB -0.497 31.216 31.823 -0.184 0.000 0.671 83 V HN 0.345 nan 8.190 nan 0.000 0.455 84 V N 0.562 120.442 119.914 -0.056 0.000 2.343 84 V HA -0.246 3.869 4.120 -0.007 0.000 0.247 84 V C 2.715 178.811 176.094 0.003 0.000 1.051 84 V CA 2.063 64.349 62.300 -0.022 0.000 1.036 84 V CB -1.099 30.743 31.823 0.032 0.000 0.654 84 V HN 0.548 nan 8.190 nan 0.000 0.451 85 A N -0.138 122.691 122.820 0.015 0.000 1.898 85 A HA -0.234 4.082 4.320 -0.007 0.000 0.216 85 A C 2.190 179.776 177.584 0.003 0.000 1.181 85 A CA 1.942 53.991 52.037 0.021 0.000 0.620 85 A CB -0.502 18.512 19.000 0.023 0.000 0.819 85 A HN 0.533 nan 8.150 nan 0.000 0.442 86 E N 0.299 120.496 120.200 -0.004 0.000 2.058 86 E HA -0.166 4.180 4.350 -0.007 0.000 0.194 86 E C 2.169 178.773 176.600 0.008 0.000 0.997 86 E CA 2.470 58.871 56.400 0.001 0.000 0.801 86 E CB -0.577 29.126 29.700 0.005 0.000 0.746 86 E HN 0.678 nan 8.360 nan 0.000 0.450 87 T N -1.284 113.271 114.554 0.002 0.000 2.857 87 T HA -0.085 4.261 4.350 -0.007 0.000 0.266 87 T C 1.804 176.512 174.700 0.013 0.000 1.048 87 T CA 0.832 62.938 62.100 0.010 0.000 1.139 87 T CB -0.241 68.621 68.868 -0.008 0.000 0.874 87 T HN 0.025 nan 8.240 nan 0.000 0.455 88 Q N 1.259 121.063 119.800 0.007 0.000 2.124 88 Q HA -0.042 4.293 4.340 -0.007 0.000 0.202 88 Q C 2.338 178.345 176.000 0.013 0.000 0.977 88 Q CA 1.342 57.158 55.803 0.021 0.000 0.850 88 Q CB -0.366 28.392 28.738 0.032 0.000 0.901 88 Q HN 0.595 nan 8.270 nan 0.000 0.429 89 K N 0.694 121.092 120.400 -0.003 0.000 2.032 89 K HA -0.125 4.191 4.320 -0.007 0.000 0.209 89 K C 1.173 177.782 176.600 0.014 0.000 1.048 89 K CA 1.112 57.395 56.287 -0.006 0.000 0.927 89 K CB 0.033 32.530 32.500 -0.004 0.000 0.712 89 K HN 0.147 nan 8.250 nan 0.000 0.441 90 N N 0.325 119.038 118.700 0.021 0.000 2.627 90 N HA -0.039 4.696 4.740 -0.007 0.000 0.196 90 N C 0.421 175.954 175.510 0.039 0.000 1.268 90 N CA 1.121 54.187 53.050 0.027 0.000 0.904 90 N CB 0.184 38.687 38.487 0.026 0.000 1.016 90 N HN 0.467 nan 8.380 nan 0.000 0.448 91 G N 0.948 109.779 108.800 0.052 0.000 2.246 91 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.273 91 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.273 91 G C 0.178 175.129 174.900 0.084 0.000 1.055 91 G CA 0.832 45.979 45.100 0.079 0.000 0.851 91 G HN 0.533 nan 8.290 nan 0.000 0.500 92 T N -1.889 112.710 114.554 0.075 0.000 2.885 92 T HA 0.726 5.072 4.350 -0.007 0.000 0.285 92 T C 0.364 175.110 174.700 0.076 0.000 1.019 92 T CA -1.073 61.071 62.100 0.073 0.000 1.010 92 T CB 1.920 70.815 68.868 0.045 0.000 1.022 92 T HN 0.523 nan 8.240 nan 0.000 0.466 93 I N 3.794 124.423 120.570 0.098 0.000 2.471 93 I HA 0.218 4.384 4.170 -0.007 0.000 0.286 93 I C 1.031 177.168 176.117 0.032 0.000 1.079 93 I CA -0.392 60.966 61.300 0.095 0.000 1.398 93 I CB 0.914 39.037 38.000 0.204 0.000 1.403 93 I HN 0.840 nan 8.210 nan 0.000 0.530 94 S N 5.919 121.601 115.700 -0.029 0.000 2.554 94 S HA 0.602 5.067 4.470 -0.007 0.000 0.278 94 S C -0.433 174.156 174.600 -0.018 0.000 1.242 94 S CA -0.780 57.394 58.200 -0.043 0.000 1.051 94 S CB 1.883 65.036 63.200 -0.079 0.000 0.986 94 S HN 0.342 nan 8.310 nan 0.000 0.502 95 V N 3.238 123.149 119.914 -0.006 0.000 2.357 95 V HA 0.300 4.416 4.120 -0.007 0.000 0.281 95 V C -0.554 175.546 176.094 0.010 0.000 1.015 95 V CA -0.728 61.584 62.300 0.021 0.000 0.827 95 V CB 1.371 33.218 31.823 0.040 0.000 1.018 95 V HN 0.855 nan 8.190 nan 0.000 0.432 96 V N 6.564 126.490 119.914 0.019 0.000 2.406 96 V HA 0.391 4.507 4.120 -0.007 0.000 0.272 96 V C 0.074 176.198 176.094 0.050 0.000 1.043 96 V CA -0.350 61.974 62.300 0.039 0.000 0.915 96 V CB 1.436 33.300 31.823 0.068 0.000 0.988 96 V HN 0.622 nan 8.190 nan 0.000 0.466 97 L N 5.286 126.543 121.223 0.057 0.000 2.264 97 L HA 0.518 4.853 4.340 -0.007 0.000 0.287 97 L C 1.087 178.012 176.870 0.091 0.000 1.039 97 L CA -0.223 54.654 54.840 0.062 0.000 0.829 97 L CB 0.980 43.070 42.059 0.052 0.000 1.211 97 L HN 0.777 nan 8.230 nan 0.000 0.427 98 G N 2.102 110.957 108.800 0.092 0.000 2.491 98 G HA2 0.340 4.296 3.960 -0.007 0.000 0.242 98 G HA3 0.340 4.296 3.960 -0.007 0.000 0.242 98 G C 0.785 175.754 174.900 0.114 0.000 1.266 98 G CA 0.140 45.308 45.100 0.114 0.000 0.844 98 G HN 0.718 nan 8.290 nan 0.000 0.571 99 G N 1.531 110.416 108.800 0.141 0.000 2.045 99 G HA2 0.134 4.090 3.960 -0.007 0.000 0.747 99 G HA3 0.134 4.090 3.960 -0.007 0.000 0.747 99 G C 0.465 175.434 174.900 0.115 0.000 1.330 99 G CA 0.629 45.802 45.100 0.122 0.000 1.150 99 G HN 1.005 nan 8.290 nan 0.000 0.592 100 D N -1.980 118.486 120.400 0.110 0.000 2.361 100 D HA -0.003 4.633 4.640 -0.007 0.000 0.239 100 D C 0.971 177.378 176.300 0.180 0.000 1.200 100 D CA 0.047 54.121 54.000 0.122 0.000 0.915 100 D CB 0.370 41.212 40.800 0.071 0.000 1.170 100 D HN 0.405 nan 8.370 nan 0.000 0.444 101 N N -0.855 117.978 118.700 0.221 0.000 2.519 101 N HA -0.179 4.557 4.740 -0.007 0.000 0.186 101 N C 1.402 177.070 175.510 0.263 0.000 1.062 101 N CA 0.750 53.943 53.050 0.238 0.000 0.910 101 N CB 0.024 38.690 38.487 0.298 0.000 0.958 101 N HN 0.511 nan 8.380 nan 0.000 0.445 102 S N -0.090 115.765 115.700 0.259 0.000 2.419 102 S HA -0.110 4.356 4.470 -0.007 0.000 0.233 102 S C 1.708 176.419 174.600 0.185 0.000 1.016 102 S CA 0.636 58.973 58.200 0.229 0.000 0.974 102 S CB -0.122 63.224 63.200 0.243 0.000 0.786 102 S HN 0.212 nan 8.310 nan 0.000 0.492 103 M N 1.654 121.350 119.600 0.160 0.000 2.706 103 M HA 0.215 4.691 4.480 -0.007 0.000 0.251 103 M C 2.201 178.589 176.300 0.147 0.000 1.070 103 M CA 0.555 55.914 55.300 0.098 0.000 1.073 103 M CB -1.957 30.693 32.600 0.084 0.000 1.449 103 M HN 0.593 nan 8.290 nan 0.000 0.531 104 A N 0.484 123.422 122.820 0.197 0.000 1.969 104 A HA -0.083 4.233 4.320 -0.007 0.000 0.218 104 A C 2.224 179.950 177.584 0.236 0.000 1.169 104 A CA 0.886 53.063 52.037 0.234 0.000 0.635 104 A CB -0.528 18.684 19.000 0.354 0.000 0.810 104 A HN 0.450 nan 8.150 nan 0.000 0.445 105 I N -0.192 120.518 120.570 0.233 0.000 2.076 105 I HA -0.263 3.903 4.170 -0.007 0.000 0.237 105 I C 2.781 179.071 176.117 0.289 0.000 1.059 105 I CA 1.463 62.907 61.300 0.239 0.000 1.317 105 I CB -0.895 37.240 38.000 0.225 0.000 1.037 105 I HN 0.374 nan 8.210 nan 0.000 0.398 106 G N -0.402 108.572 108.800 0.291 0.000 2.446 106 G HA2 -0.315 3.641 3.960 -0.007 0.000 0.217 106 G HA3 -0.315 3.641 3.960 -0.007 0.000 0.217 106 G C 1.771 176.790 174.900 0.199 0.000 1.168 106 G CA 1.120 46.382 45.100 0.269 0.000 0.771 106 G HN 0.400 nan 8.290 nan 0.000 0.551 107 S N 0.307 116.113 115.700 0.176 0.000 2.359 107 S HA -0.133 4.333 4.470 -0.007 0.000 0.223 107 S C 2.414 177.143 174.600 0.214 0.000 1.039 107 S CA 1.520 59.838 58.200 0.197 0.000 1.042 107 S CB -0.324 63.017 63.200 0.236 0.000 0.915 107 S HN 0.358 nan 8.310 nan 0.000 0.439 108 I N 0.783 121.420 120.570 0.110 0.000 2.353 108 I HA -0.105 4.060 4.170 -0.007 0.000 0.248 108 I C 2.586 178.774 176.117 0.119 0.000 1.119 108 I CA 0.882 62.171 61.300 -0.018 0.000 1.417 108 I CB -0.472 37.457 38.000 -0.118 0.000 1.078 108 I HN 0.298 nan 8.210 nan 0.000 0.421 109 S N 1.033 116.840 115.700 0.178 0.000 2.351 109 S HA -0.158 4.308 4.470 -0.007 0.000 0.220 109 S C 2.169 176.892 174.600 0.205 0.000 1.035 109 S CA 1.626 59.957 58.200 0.218 0.000 1.031 109 S CB -0.937 62.487 63.200 0.374 0.000 0.928 109 S HN 0.613 nan 8.310 nan 0.000 0.433 110 G N 0.302 109.222 108.800 0.200 0.000 2.450 110 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.220 110 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.220 110 G C 1.137 176.150 174.900 0.188 0.000 1.130 110 G CA 1.175 46.365 45.100 0.149 0.000 0.760 110 G HN 0.686 nan 8.290 nan 0.000 0.557 111 H N 0.387 119.521 119.070 0.107 0.000 2.299 111 H HA 0.074 4.626 4.556 -0.007 0.000 0.302 111 H C 2.815 178.206 175.328 0.105 0.000 1.078 111 H CA 0.847 56.973 56.048 0.131 0.000 1.323 111 H CB 0.107 30.000 29.762 0.218 0.000 1.381 111 H HN 0.342 nan 8.280 nan 0.000 0.498 112 A N 1.055 123.947 122.820 0.120 0.000 2.070 112 A HA -0.131 4.185 4.320 -0.007 0.000 0.220 112 A C 2.315 179.927 177.584 0.048 0.000 1.159 112 A CA 0.963 53.016 52.037 0.027 0.000 0.656 112 A CB -0.400 18.613 19.000 0.021 0.000 0.800 112 A HN 0.454 nan 8.150 nan 0.000 0.453 113 R N -0.877 119.666 120.500 0.071 0.000 2.159 113 R HA -0.077 4.259 4.340 -0.007 0.000 0.237 113 R C 1.602 177.904 176.300 0.003 0.000 1.131 113 R CA 1.492 57.621 56.100 0.048 0.000 0.982 113 R CB -0.235 30.102 30.300 0.062 0.000 0.868 113 R HN 0.446 nan 8.270 nan 0.000 0.453 114 V N -0.956 118.934 119.914 -0.040 0.000 2.922 114 V HA -0.004 4.112 4.120 -0.007 0.000 0.242 114 V C 0.350 176.278 176.094 -0.276 0.000 1.094 114 V CA 0.792 62.976 62.300 -0.194 0.000 1.106 114 V CB 0.051 31.686 31.823 -0.315 0.000 0.799 114 V HN 0.251 nan 8.190 nan 0.000 0.474 115 H N 1.109 120.209 119.070 0.050 0.000 2.541 115 H HA 0.290 4.842 4.556 -0.007 0.000 0.246 115 H C -1.952 173.346 175.328 -0.051 0.000 1.341 115 H CA -2.179 53.865 56.048 -0.006 0.000 1.469 115 H CB 0.960 30.707 29.762 -0.025 0.000 1.472 115 H HN 0.232 nan 8.280 nan 0.000 0.503 116 P HA -0.092 nan 4.420 nan 0.000 0.230 116 P C 0.637 177.950 177.300 0.021 0.000 1.158 116 P CA 0.856 63.977 63.100 0.035 0.000 0.769 116 P CB 0.408 32.128 31.700 0.033 0.000 0.807 117 D N -0.288 120.131 120.400 0.032 0.000 2.427 117 D HA 0.056 4.692 4.640 -0.007 0.000 0.224 117 D C 0.731 177.021 176.300 -0.018 0.000 1.157 117 D CA -0.517 53.485 54.000 0.004 0.000 0.828 117 D CB -0.898 39.904 40.800 0.004 0.000 0.974 117 D HN 0.076 nan 8.370 nan 0.000 0.498 118 L N 0.151 121.354 121.223 -0.032 0.000 2.472 118 L HA 0.482 4.817 4.340 -0.007 0.000 0.260 118 L C 0.290 177.151 176.870 -0.015 0.000 1.209 118 L CA -1.494 53.311 54.840 -0.057 0.000 0.817 118 L CB 0.212 42.164 42.059 -0.178 0.000 1.106 118 L HN 0.202 nan 8.230 nan 0.000 0.479 119 C N -0.551 118.765 119.300 0.026 0.000 2.707 119 C HA 0.922 5.378 4.460 -0.007 0.000 0.313 119 C C -0.143 174.921 174.990 0.123 0.000 1.209 119 C CA -0.922 58.135 59.018 0.064 0.000 1.635 119 C CB 0.940 28.725 27.740 0.075 0.000 2.206 119 C HN 0.767 nan 8.230 nan 0.000 0.485 120 V N 2.909 122.900 119.914 0.128 0.000 2.495 120 V HA 0.503 4.619 4.120 -0.007 0.000 0.298 120 V C -0.155 176.049 176.094 0.184 0.000 1.031 120 V CA -0.291 62.121 62.300 0.188 0.000 0.871 120 V CB 1.537 33.459 31.823 0.166 0.000 0.988 120 V HN 0.838 nan 8.190 nan 0.000 0.432 121 I N 4.537 125.237 120.570 0.216 0.000 2.355 121 I HA 0.336 4.501 4.170 -0.007 0.000 0.288 121 I C -0.900 175.333 176.117 0.193 0.000 0.999 121 I CA -0.290 61.115 61.300 0.175 0.000 1.163 121 I CB 1.362 39.450 38.000 0.147 0.000 1.316 121 I HN 0.627 nan 8.210 nan 0.000 0.454 122 W N 8.138 129.409 121.300 -0.049 0.000 2.296 122 W HA 0.493 5.150 4.660 -0.006 0.000 0.316 122 W C -1.629 174.871 176.519 -0.031 0.000 1.022 122 W CA -0.558 56.765 57.345 -0.037 0.000 1.324 122 W CB 1.602 30.987 29.460 -0.125 0.000 1.227 122 W HN 0.077 nan 8.180 nan 0.000 0.409 123 V N 7.203 126.992 119.914 -0.210 0.000 2.350 123 V HA 0.316 4.432 4.120 -0.007 0.000 0.276 123 V C -0.126 175.803 176.094 -0.274 0.000 1.028 123 V CA 0.134 62.205 62.300 -0.383 0.000 0.860 123 V CB 1.138 32.239 31.823 -1.204 0.000 0.990 123 V HN 0.498 nan 8.190 nan 0.000 0.453 124 D N 3.292 123.714 120.400 0.035 0.000 2.710 124 D HA 0.469 5.105 4.640 -0.007 0.000 0.276 124 D C 0.309 176.658 176.300 0.081 0.000 1.267 124 D CA 0.047 54.127 54.000 0.133 0.000 0.772 124 D CB 2.438 43.496 40.800 0.429 0.000 1.299 124 D HN 0.388 nan 8.370 nan 0.000 0.421 125 A N 0.589 123.385 122.820 -0.039 0.000 2.195 125 A HA 0.191 4.507 4.320 -0.007 0.000 0.210 125 A C 0.127 177.433 177.584 -0.463 0.000 1.165 125 A CA 0.866 52.735 52.037 -0.279 0.000 0.806 125 A CB -0.277 18.474 19.000 -0.414 0.000 0.847 125 A HN 0.509 nan 8.150 nan 0.000 0.482 126 H N -2.282 116.849 119.070 0.103 0.000 2.679 126 H HA 0.413 4.965 4.556 -0.007 0.000 0.367 126 H C 1.206 176.542 175.328 0.015 0.000 1.162 126 H CA 0.057 56.127 56.048 0.036 0.000 1.181 126 H CB 1.436 31.235 29.762 0.061 0.000 1.693 126 H HN 0.112 nan 8.280 nan 0.000 0.538 127 T N -2.463 112.015 114.554 -0.126 0.000 3.014 127 T HA -0.061 4.285 4.350 -0.007 0.000 0.263 127 T C 0.219 174.798 174.700 -0.201 0.000 1.078 127 T CA 0.410 62.199 62.100 -0.519 0.000 1.135 127 T CB -0.200 68.213 68.868 -0.758 0.000 0.895 127 T HN 0.707 nan 8.240 nan 0.000 0.480 128 D N 0.563 120.936 120.400 -0.044 0.000 2.686 128 D HA -0.153 4.483 4.640 -0.007 0.000 0.235 128 D C -0.014 176.225 176.300 -0.101 0.000 1.160 128 D CA 0.426 54.411 54.000 -0.025 0.000 0.645 128 D CB -1.534 39.368 40.800 0.169 0.000 1.039 128 D HN 0.591 nan 8.370 nan 0.000 0.423 129 I N -0.442 120.049 120.570 -0.131 0.000 3.654 129 I HA 0.021 4.187 4.170 -0.007 0.000 0.337 129 I C 0.026 176.060 176.117 -0.138 0.000 1.568 129 I CA -0.293 60.929 61.300 -0.131 0.000 1.115 129 I CB 0.110 38.037 38.000 -0.122 0.000 1.300 129 I HN -0.133 nan 8.210 nan 0.000 0.471 130 N N 1.953 120.574 118.700 -0.131 0.000 2.497 130 N HA 0.160 4.896 4.740 -0.007 0.000 0.271 130 N C 0.127 175.507 175.510 -0.217 0.000 1.142 130 N CA 0.256 53.220 53.050 -0.142 0.000 0.965 130 N CB 1.286 39.704 38.487 -0.115 0.000 1.077 130 N HN 0.299 nan 8.380 nan 0.000 0.462 131 T N -0.260 114.122 114.554 -0.286 0.000 2.862 131 T HA 0.347 4.692 4.350 -0.007 0.000 0.276 131 T C -1.830 172.654 174.700 -0.361 0.000 0.974 131 T CA -1.607 60.167 62.100 -0.543 0.000 0.966 131 T CB 1.393 69.897 68.868 -0.608 0.000 1.072 131 T HN 0.150 nan 8.240 nan 0.000 0.538 132 P HA 0.077 nan 4.420 nan 0.000 0.226 132 P C 0.998 178.244 177.300 -0.090 0.000 1.146 132 P CA 0.823 63.845 63.100 -0.130 0.000 0.773 132 P CB -0.049 31.662 31.700 0.018 0.000 0.772 133 L N -2.353 118.809 121.223 -0.101 0.000 2.556 133 L HA 0.080 4.416 4.340 -0.007 0.000 0.226 133 L C 2.083 178.912 176.870 -0.069 0.000 1.089 133 L CA 1.124 55.925 54.840 -0.065 0.000 0.864 133 L CB -0.751 41.293 42.059 -0.024 0.000 1.067 133 L HN 0.053 nan 8.230 nan 0.000 0.477 134 T N -4.283 110.218 114.554 -0.087 0.000 3.051 134 T HA 0.008 4.354 4.350 -0.007 0.000 0.255 134 T C 0.977 175.636 174.700 -0.068 0.000 1.085 134 T CA 0.068 62.124 62.100 -0.072 0.000 1.109 134 T CB -0.611 68.215 68.868 -0.070 0.000 0.921 134 T HN 0.155 nan 8.240 nan 0.000 0.488 135 T N 2.466 116.975 114.554 -0.076 0.000 2.871 135 T HA 0.192 4.538 4.350 -0.007 0.000 0.296 135 T C 1.046 175.720 174.700 -0.045 0.000 0.998 135 T CA -0.173 61.891 62.100 -0.060 0.000 1.162 135 T CB 0.972 69.809 68.868 -0.053 0.000 0.947 135 T HN 0.194 nan 8.240 nan 0.000 0.536 136 S N 1.771 117.449 115.700 -0.037 0.000 2.470 136 S HA 0.074 4.540 4.470 -0.007 0.000 0.225 136 S C 1.281 175.871 174.600 -0.017 0.000 1.006 136 S CA 0.093 58.276 58.200 -0.028 0.000 0.934 136 S CB -0.005 63.180 63.200 -0.024 0.000 0.778 136 S HN 0.936 nan 8.310 nan 0.000 0.517 137 S N -0.234 115.459 115.700 -0.011 0.000 2.648 137 S HA 0.698 5.164 4.470 -0.007 0.000 0.305 137 S C 0.642 175.250 174.600 0.013 0.000 1.094 137 S CA -0.437 57.768 58.200 0.008 0.000 0.983 137 S CB 1.628 64.845 63.200 0.027 0.000 1.101 137 S HN 0.135 nan 8.310 nan 0.000 0.514 138 G N 0.514 109.332 108.800 0.030 0.000 3.189 138 G HA2 0.138 4.094 3.960 -0.007 0.000 0.225 138 G HA3 0.138 4.094 3.960 -0.007 0.000 0.225 138 G C -0.117 174.828 174.900 0.075 0.000 1.159 138 G CA -0.565 44.561 45.100 0.043 0.000 0.763 138 G HN 0.659 nan 8.290 nan 0.000 0.549 139 N N 1.170 119.928 118.700 0.097 0.000 2.438 139 N HA 0.083 4.818 4.740 -0.007 0.000 0.267 139 N C 1.019 176.640 175.510 0.184 0.000 1.222 139 N CA -0.066 53.091 53.050 0.178 0.000 0.930 139 N CB 1.883 40.545 38.487 0.292 0.000 1.083 139 N HN 0.047 nan 8.380 nan 0.000 0.476 140 L N 1.792 123.122 121.223 0.178 0.000 2.622 140 L HA -0.088 4.248 4.340 -0.007 0.000 0.233 140 L C 1.743 178.713 176.870 0.167 0.000 1.156 140 L CA 0.515 55.434 54.840 0.131 0.000 0.866 140 L CB -0.483 41.643 42.059 0.111 0.000 0.980 140 L HN 0.686 nan 8.230 nan 0.000 0.448 141 H N -3.113 116.003 119.070 0.077 0.000 2.547 141 H HA 0.093 4.645 4.556 -0.007 0.000 0.272 141 H C 1.715 177.108 175.328 0.109 0.000 0.989 141 H CA 0.645 56.756 56.048 0.104 0.000 1.214 141 H CB 0.023 29.834 29.762 0.082 0.000 1.389 141 H HN 0.099 nan 8.280 nan 0.000 0.577 142 G N -0.040 108.535 108.800 -0.376 0.000 3.502 142 G HA2 0.075 4.031 3.960 -0.007 0.000 0.267 142 G HA3 0.075 4.031 3.960 -0.007 0.000 0.267 142 G C 0.622 175.456 174.900 -0.110 0.000 1.090 142 G CA -0.305 44.602 45.100 -0.321 0.000 0.795 142 G HN 0.452 nan 8.290 nan 0.000 0.535 143 Q N -0.612 119.180 119.800 -0.013 0.000 2.127 143 Q HA 0.102 4.438 4.340 -0.007 0.000 0.222 143 Q C -1.336 174.760 176.000 0.160 0.000 0.794 143 Q CA -0.919 54.911 55.803 0.046 0.000 1.010 143 Q CB 1.123 29.928 28.738 0.112 0.000 1.170 143 Q HN 0.172 nan 8.270 nan 0.000 0.479 144 P HA -0.212 nan 4.420 nan 0.000 0.214 144 P C 1.270 178.679 177.300 0.181 0.000 1.169 144 P CA 1.456 64.687 63.100 0.220 0.000 0.908 144 P CB 0.116 32.034 31.700 0.364 0.000 0.791 145 V N -0.837 119.074 119.914 -0.005 0.000 3.241 145 V HA -0.134 3.982 4.120 -0.007 0.000 0.269 145 V C 2.190 178.262 176.094 -0.036 0.000 1.151 145 V CA 1.644 63.882 62.300 -0.103 0.000 1.158 145 V CB -1.774 29.842 31.823 -0.345 0.000 0.764 145 V HN 0.107 nan 8.190 nan 0.000 0.508 146 A N -0.831 121.978 122.820 -0.019 0.000 2.072 146 A HA 0.059 4.375 4.320 -0.007 0.000 0.216 146 A C 1.740 179.224 177.584 -0.166 0.000 1.156 146 A CA 0.886 52.817 52.037 -0.176 0.000 0.701 146 A CB -0.410 18.341 19.000 -0.414 0.000 0.816 146 A HN 0.491 nan 8.150 nan 0.000 0.458 147 F N -0.764 119.166 119.950 -0.034 0.000 2.776 147 F HA 0.282 4.805 4.527 -0.007 0.000 0.300 147 F C 1.547 177.368 175.800 0.035 0.000 1.116 147 F CA 0.366 58.401 58.000 0.058 0.000 1.375 147 F CB 0.120 39.119 39.000 -0.001 0.000 1.109 147 F HN 0.085 nan 8.300 nan 0.000 0.585 148 L N -1.020 120.298 121.223 0.158 0.000 2.470 148 L HA 0.179 4.515 4.340 -0.007 0.000 0.219 148 L C 0.574 177.468 176.870 0.040 0.000 1.071 148 L CA 0.113 55.008 54.840 0.091 0.000 0.850 148 L CB 0.118 42.226 42.059 0.082 0.000 1.040 148 L HN -0.100 nan 8.230 nan 0.000 0.475 149 L N 0.976 122.213 121.223 0.023 0.000 2.410 149 L HA 0.047 4.383 4.340 -0.007 0.000 0.273 149 L C 1.152 178.024 176.870 0.004 0.000 1.152 149 L CA 0.157 54.999 54.840 0.004 0.000 0.855 149 L CB 0.983 43.036 42.059 -0.010 0.000 1.129 149 L HN 0.115 nan 8.230 nan 0.000 0.463 150 K N 1.728 122.124 120.400 -0.006 0.000 2.366 150 K HA -0.083 4.232 4.320 -0.007 0.000 0.198 150 K C 0.926 177.514 176.600 -0.019 0.000 1.044 150 K CA 0.758 57.036 56.287 -0.014 0.000 0.973 150 K CB 0.240 32.732 32.500 -0.014 0.000 0.767 150 K HN 0.519 nan 8.250 nan 0.000 0.475 151 E N 0.072 120.264 120.200 -0.015 0.000 2.478 151 E HA -0.005 4.341 4.350 -0.007 0.000 0.194 151 E C 0.729 177.323 176.600 -0.010 0.000 1.045 151 E CA 0.314 56.703 56.400 -0.017 0.000 0.868 151 E CB 0.314 30.001 29.700 -0.021 0.000 0.885 151 E HN 0.012 nan 8.360 nan 0.000 0.505 152 L N 0.118 121.344 121.223 0.006 0.000 2.664 152 L HA 0.183 4.519 4.340 -0.007 0.000 0.233 152 L C 0.476 177.356 176.870 0.016 0.000 1.113 152 L CA 0.182 55.054 54.840 0.053 0.000 0.896 152 L CB 0.160 42.281 42.059 0.104 0.000 1.163 152 L HN -0.154 nan 8.230 nan 0.000 0.497 153 K N 0.260 120.622 120.400 -0.063 0.000 2.436 153 K HA 0.308 4.624 4.320 -0.007 0.000 0.282 153 K C 1.141 177.613 176.600 -0.213 0.000 1.044 153 K CA 1.049 57.225 56.287 -0.185 0.000 1.028 153 K CB -0.088 32.335 32.500 -0.128 0.000 0.919 153 K HN 0.266 nan 8.250 nan 0.000 0.474 154 G N 3.841 112.423 108.800 -0.363 0.000 2.175 154 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.244 154 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.244 154 G C 0.533 175.313 174.900 -0.199 0.000 0.982 154 G CA 0.119 45.061 45.100 -0.264 0.000 0.641 154 G HN 0.632 nan 8.290 nan 0.000 0.527 155 K N -0.370 119.923 120.400 -0.178 0.000 2.404 155 K HA 0.362 4.678 4.320 -0.007 0.000 0.194 155 K C 0.407 177.082 176.600 0.126 0.000 1.023 155 K CA 0.694 56.989 56.287 0.013 0.000 1.094 155 K CB 0.050 32.617 32.500 0.111 0.000 0.841 155 K HN 0.858 nan 8.250 nan 0.000 0.523 156 F N -0.248 119.649 119.950 -0.087 0.000 2.665 156 F HA 0.495 5.018 4.527 -0.007 0.000 0.308 156 F C -2.870 172.904 175.800 -0.044 0.000 1.112 156 F CA -2.865 55.088 58.000 -0.077 0.000 0.972 156 F CB 0.178 39.099 39.000 -0.133 0.000 1.295 156 F HN -0.244 nan 8.300 nan 0.000 0.440 157 P HA 0.042 nan 4.420 nan 0.000 0.272 157 P C -0.949 176.389 177.300 0.064 0.000 1.243 157 P CA -0.047 63.119 63.100 0.110 0.000 0.803 157 P CB 0.704 32.588 31.700 0.306 0.000 0.974 158 D N 0.018 120.431 120.400 0.022 0.000 2.313 158 D HA 0.214 4.849 4.640 -0.007 0.000 0.239 158 D C -0.075 176.144 176.300 -0.134 0.000 1.142 158 D CA -0.217 53.758 54.000 -0.041 0.000 0.847 158 D CB 1.181 41.943 40.800 -0.064 0.000 1.082 158 D HN 0.004 nan 8.370 nan 0.000 0.480 159 V N 4.329 124.225 119.914 -0.029 0.000 2.583 159 V HA 0.159 4.275 4.120 -0.007 0.000 0.287 159 V C -1.988 174.073 176.094 -0.054 0.000 1.051 159 V CA -1.571 60.596 62.300 -0.221 0.000 1.010 159 V CB 1.027 32.934 31.823 0.140 0.000 0.988 159 V HN 0.341 nan 8.190 nan 0.000 0.478 160 P HA 0.240 nan 4.420 nan 0.000 0.262 160 P C 0.882 178.281 177.300 0.165 0.000 1.199 160 P CA 1.345 64.422 63.100 -0.037 0.000 0.763 160 P CB 0.444 32.096 31.700 -0.079 0.000 0.790 161 G N 2.106 110.979 108.800 0.121 0.000 2.218 161 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.216 161 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.216 161 G C 0.352 175.184 174.900 -0.113 0.000 0.994 161 G CA -0.448 44.655 45.100 0.005 0.000 0.637 161 G HN 0.427 nan 8.290 nan 0.000 0.505 162 F N 2.161 122.143 119.950 0.053 0.000 2.668 162 F HA 0.299 4.822 4.527 -0.007 0.000 0.301 162 F C 2.171 177.822 175.800 -0.248 0.000 1.106 162 F CA 0.588 58.499 58.000 -0.148 0.000 1.289 162 F CB 0.624 39.599 39.000 -0.043 0.000 1.006 162 F HN 0.225 nan 8.300 nan 0.000 0.535 163 S N 0.682 116.420 115.700 0.064 0.000 2.399 163 S HA -0.215 4.251 4.470 -0.007 0.000 0.231 163 S C 1.921 176.529 174.600 0.013 0.000 1.022 163 S CA 1.128 59.352 58.200 0.040 0.000 0.983 163 S CB -0.991 62.256 63.200 0.078 0.000 0.803 163 S HN 0.692 nan 8.310 nan 0.000 0.480 164 W N 2.169 123.501 121.300 0.053 0.000 2.465 164 W HA 0.237 4.892 4.660 -0.007 0.000 0.268 164 W C -0.080 176.481 176.519 0.070 0.000 1.242 164 W CA -0.250 57.118 57.345 0.037 0.000 1.248 164 W CB -1.162 28.297 29.460 -0.001 0.000 1.118 164 W HN -0.004 nan 8.180 nan 0.000 0.587 165 V N 3.409 122.789 119.914 -0.890 0.000 2.599 165 V HA 0.075 4.191 4.120 -0.007 0.000 0.300 165 V C 0.296 176.264 176.094 -0.209 0.000 1.034 165 V CA 0.947 62.800 62.300 -0.744 0.000 1.115 165 V CB 0.736 32.174 31.823 -0.641 0.000 0.934 165 V HN 0.015 nan 8.190 nan 0.000 0.485 166 T N 6.888 121.389 114.554 -0.088 0.000 2.906 166 T HA 0.354 4.700 4.350 -0.007 0.000 0.302 166 T C -2.545 172.155 174.700 0.000 0.000 1.002 166 T CA -1.108 60.982 62.100 -0.018 0.000 0.988 166 T CB 1.533 70.418 68.868 0.029 0.000 0.972 166 T HN 0.443 nan 8.240 nan 0.000 0.447 167 P HA 0.005 nan 4.420 nan 0.000 0.255 167 P C 0.768 178.076 177.300 0.014 0.000 1.161 167 P CA -0.029 63.076 63.100 0.008 0.000 0.768 167 P CB 0.006 31.700 31.700 -0.009 0.000 0.746 168 C N 3.533 122.847 119.300 0.023 0.000 3.230 168 C HA 0.430 4.886 4.460 -0.007 0.000 0.300 168 C C 0.712 175.708 174.990 0.010 0.000 1.292 168 C CA -0.438 58.593 59.018 0.022 0.000 1.707 168 C CB -0.800 26.962 27.740 0.036 0.000 2.181 168 C HN 0.522 nan 8.230 nan 0.000 0.655 169 I N 0.852 121.426 120.570 0.006 0.000 2.969 169 I HA 0.736 4.902 4.170 -0.007 0.000 0.307 169 I C -0.576 175.538 176.117 -0.005 0.000 1.149 169 I CA -0.596 60.703 61.300 -0.002 0.000 1.008 169 I CB 1.586 39.584 38.000 -0.003 0.000 1.232 169 I HN 0.228 nan 8.210 nan 0.000 0.435 170 S N 2.635 118.331 115.700 -0.007 0.000 2.664 170 S HA 0.757 5.223 4.470 -0.007 0.000 0.304 170 S C 1.157 175.755 174.600 -0.003 0.000 1.099 170 S CA -0.172 58.023 58.200 -0.008 0.000 1.003 170 S CB 1.647 64.840 63.200 -0.010 0.000 1.092 170 S HN 1.206 nan 8.310 nan 0.000 0.525 171 A N 1.050 123.869 122.820 -0.001 0.000 1.971 171 A HA -0.178 4.138 4.320 -0.007 0.000 0.222 171 A C 1.869 179.487 177.584 0.056 0.000 1.182 171 A CA 2.046 54.092 52.037 0.014 0.000 0.649 171 A CB -0.940 18.064 19.000 0.007 0.000 0.818 171 A HN 0.721 nan 8.150 nan 0.000 0.458 172 K N 0.045 120.474 120.400 0.048 0.000 2.486 172 K HA 0.003 4.318 4.320 -0.007 0.000 0.194 172 K C 0.288 176.914 176.600 0.043 0.000 1.033 172 K CA 0.876 57.202 56.287 0.066 0.000 1.004 172 K CB 0.074 32.561 32.500 -0.022 0.000 0.798 172 K HN 0.490 nan 8.250 nan 0.000 0.495 173 D N -0.370 120.054 120.400 0.041 0.000 2.402 173 D HA 0.111 4.747 4.640 -0.007 0.000 0.216 173 D C -0.295 176.047 176.300 0.071 0.000 1.128 173 D CA 0.097 54.120 54.000 0.038 0.000 0.833 173 D CB 0.579 41.384 40.800 0.007 0.000 0.971 173 D HN 0.165 nan 8.370 nan 0.000 0.503 174 I N 0.690 121.310 120.570 0.083 0.000 2.534 174 I HA 0.253 4.419 4.170 -0.007 0.000 0.288 174 I C -1.630 174.492 176.117 0.009 0.000 1.077 174 I CA -0.705 60.598 61.300 0.006 0.000 1.051 174 I CB 2.009 39.921 38.000 -0.147 0.000 1.234 174 I HN -0.409 nan 8.210 nan 0.000 0.425 175 V N 7.691 127.626 119.914 0.035 0.000 2.495 175 V HA 0.420 4.536 4.120 -0.007 0.000 0.298 175 V C -1.063 175.087 176.094 0.093 0.000 1.031 175 V CA -0.495 61.856 62.300 0.085 0.000 0.871 175 V CB 1.644 33.580 31.823 0.189 0.000 0.988 175 V HN 0.522 nan 8.190 nan 0.000 0.432 176 Y N 4.650 125.058 120.300 0.181 0.000 2.330 176 Y HA 0.663 5.208 4.550 -0.007 0.000 0.336 176 Y C 0.199 176.244 175.900 0.241 0.000 1.036 176 Y CA -0.628 57.592 58.100 0.201 0.000 1.125 176 Y CB 1.549 40.079 38.460 0.116 0.000 1.194 176 Y HN 0.431 nan 8.280 nan 0.000 0.469 177 I N 2.273 123.055 120.570 0.353 0.000 2.447 177 I HA 0.495 4.661 4.170 -0.007 0.000 0.287 177 I C 0.514 176.713 176.117 0.136 0.000 1.023 177 I CA -0.471 60.965 61.300 0.227 0.000 1.083 177 I CB 1.852 39.900 38.000 0.079 0.000 1.245 177 I HN 0.844 nan 8.210 nan 0.000 0.434 178 G N 5.189 114.066 108.800 0.128 0.000 2.192 178 G HA2 -0.164 3.792 3.960 -0.007 0.000 0.193 178 G HA3 -0.164 3.792 3.960 -0.007 0.000 0.193 178 G C 0.123 175.041 174.900 0.031 0.000 0.999 178 G CA -0.769 44.370 45.100 0.065 0.000 0.659 178 G HN 0.460 nan 8.290 nan 0.000 0.503 179 L N 0.688 121.928 121.223 0.028 0.000 2.578 179 L HA 0.293 4.629 4.340 -0.007 0.000 0.279 179 L C 1.695 178.525 176.870 -0.067 0.000 1.227 179 L CA 1.408 56.207 54.840 -0.068 0.000 0.900 179 L CB 0.328 42.297 42.059 -0.151 0.000 1.144 179 L HN 0.586 nan 8.230 nan 0.000 0.496 180 R N 0.853 121.289 120.500 -0.106 0.000 2.371 180 R HA 0.102 4.438 4.340 -0.007 0.000 0.261 180 R C -0.693 175.560 176.300 -0.078 0.000 0.768 180 R CA -0.269 55.786 56.100 -0.075 0.000 0.992 180 R CB 0.285 30.555 30.300 -0.049 0.000 1.687 180 R HN 0.581 nan 8.270 nan 0.000 0.463 181 D N 1.404 121.741 120.400 -0.104 0.000 2.586 181 D HA 0.240 4.875 4.640 -0.007 0.000 0.254 181 D C -1.342 174.986 176.300 0.046 0.000 1.248 181 D CA -0.258 53.733 54.000 -0.015 0.000 0.843 181 D CB 1.540 42.357 40.800 0.027 0.000 1.332 181 D HN 0.056 nan 8.370 nan 0.000 0.523 182 V N 1.959 121.863 119.914 -0.016 0.000 2.483 182 V HA 0.450 4.566 4.120 -0.007 0.000 0.295 182 V C 0.403 176.486 176.094 -0.018 0.000 1.035 182 V CA -0.875 61.406 62.300 -0.032 0.000 0.896 182 V CB 1.831 33.602 31.823 -0.086 0.000 0.986 182 V HN 0.336 nan 8.190 nan 0.000 0.447 183 D N 4.604 124.993 120.400 -0.018 0.000 2.329 183 D HA 0.258 4.894 4.640 -0.007 0.000 0.246 183 D C -1.546 174.752 176.300 -0.004 0.000 1.111 183 D CA -1.546 52.443 54.000 -0.018 0.000 0.941 183 D CB 1.652 42.435 40.800 -0.028 0.000 1.169 183 D HN 0.226 nan 8.370 nan 0.000 0.441 184 P HA -0.130 nan 4.420 nan 0.000 0.214 184 P C 1.399 178.732 177.300 0.056 0.000 1.163 184 P CA 1.577 64.682 63.100 0.009 0.000 0.889 184 P CB 0.133 31.818 31.700 -0.025 0.000 0.790 185 G N -0.302 108.510 108.800 0.020 0.000 2.442 185 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.219 185 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.219 185 G C 1.459 176.405 174.900 0.078 0.000 1.141 185 G CA 0.782 45.908 45.100 0.043 0.000 0.763 185 G HN 0.307 nan 8.290 nan 0.000 0.554 186 E N -0.593 119.616 120.200 0.016 0.000 2.047 186 E HA -0.139 4.206 4.350 -0.007 0.000 0.191 186 E C 2.193 178.767 176.600 -0.043 0.000 0.987 186 E CA 0.649 57.025 56.400 -0.039 0.000 0.799 186 E CB -0.324 29.324 29.700 -0.086 0.000 0.752 186 E HN 0.511 nan 8.360 nan 0.000 0.449 187 H N -0.267 118.751 119.070 -0.087 0.000 2.489 187 H HA -0.169 4.383 4.556 -0.007 0.000 0.293 187 H C 1.728 177.038 175.328 -0.031 0.000 1.066 187 H CA 1.196 57.179 56.048 -0.109 0.000 1.305 187 H CB 0.088 29.792 29.762 -0.096 0.000 1.386 187 H HN 0.241 nan 8.280 nan 0.000 0.551 188 Y N 0.876 121.164 120.300 -0.020 0.000 2.206 188 Y HA -0.055 4.491 4.550 -0.007 0.000 0.292 188 Y C 2.515 178.365 175.900 -0.082 0.000 1.123 188 Y CA 1.205 59.288 58.100 -0.029 0.000 1.142 188 Y CB -0.486 37.972 38.460 -0.004 0.000 1.006 188 Y HN 0.069 nan 8.280 nan 0.000 0.518 189 I N 0.915 121.406 120.570 -0.131 0.000 2.286 189 I HA -0.294 3.872 4.170 -0.007 0.000 0.248 189 I C 2.368 178.350 176.117 -0.225 0.000 1.115 189 I CA 1.981 63.161 61.300 -0.200 0.000 1.392 189 I CB -0.558 37.394 38.000 -0.080 0.000 1.065 189 I HN 0.389 nan 8.210 nan 0.000 0.418 190 I N -1.808 118.628 120.570 -0.224 0.000 2.761 190 I HA -0.093 4.073 4.170 -0.007 0.000 0.261 190 I C 2.208 178.211 176.117 -0.190 0.000 1.198 190 I CA 1.070 62.259 61.300 -0.185 0.000 1.482 190 I CB -0.305 37.557 38.000 -0.229 0.000 1.100 190 I HN 0.004 nan 8.210 nan 0.000 0.445 191 K N 1.344 121.566 120.400 -0.296 0.000 2.098 191 K HA 0.058 4.373 4.320 -0.007 0.000 0.203 191 K C 2.109 178.576 176.600 -0.222 0.000 1.051 191 K CA 1.500 57.647 56.287 -0.234 0.000 0.957 191 K CB -0.669 31.685 32.500 -0.244 0.000 0.738 191 K HN 0.330 nan 8.250 nan 0.000 0.447 192 T N 2.159 116.500 114.554 -0.354 0.000 2.643 192 T HA -0.088 4.258 4.350 -0.007 0.000 0.264 192 T C 1.736 176.321 174.700 -0.192 0.000 1.045 192 T CA 1.086 62.982 62.100 -0.340 0.000 1.155 192 T CB -0.154 68.375 68.868 -0.564 0.000 0.863 192 T HN -0.041 nan 8.240 nan 0.000 0.420 193 L N 0.630 121.752 121.223 -0.168 0.000 2.465 193 L HA 0.280 4.616 4.340 -0.007 0.000 0.224 193 L C 1.769 178.604 176.870 -0.058 0.000 1.145 193 L CA 0.773 55.557 54.840 -0.093 0.000 0.834 193 L CB -1.152 40.863 42.059 -0.074 0.000 0.944 193 L HN 0.523 nan 8.230 nan 0.000 0.451 194 G N 0.361 109.121 108.800 -0.067 0.000 2.298 194 G HA2 -0.285 3.670 3.960 -0.007 0.000 0.287 194 G HA3 -0.285 3.670 3.960 -0.007 0.000 0.287 194 G C 0.269 175.166 174.900 -0.005 0.000 1.075 194 G CA -0.069 45.008 45.100 -0.039 0.000 0.960 194 G HN 0.290 nan 8.290 nan 0.000 0.502 195 I N -0.142 120.441 120.570 0.022 0.000 2.496 195 I HA 0.185 4.350 4.170 -0.007 0.000 0.285 195 I C 0.928 177.068 176.117 0.038 0.000 1.080 195 I CA -0.525 60.818 61.300 0.071 0.000 1.404 195 I CB 0.930 39.013 38.000 0.137 0.000 1.403 195 I HN 0.081 nan 8.210 nan 0.000 0.539 196 K N 7.383 127.726 120.400 -0.096 0.000 2.379 196 K HA 0.181 4.497 4.320 -0.007 0.000 0.284 196 K C -1.147 175.329 176.600 -0.207 0.000 1.044 196 K CA 0.256 56.293 56.287 -0.416 0.000 0.974 196 K CB 0.239 32.190 32.500 -0.915 0.000 0.962 196 K HN 0.423 nan 8.250 nan 0.000 0.474 197 Y N 1.399 121.461 120.300 -0.397 0.000 2.571 197 Y HA 0.616 5.162 4.550 -0.007 0.000 0.341 197 Y C -1.606 173.992 175.900 -0.504 0.000 1.076 197 Y CA -1.713 56.251 58.100 -0.227 0.000 1.029 197 Y CB 0.962 39.378 38.460 -0.074 0.000 1.308 197 Y HN 0.307 nan 8.280 nan 0.000 0.461 198 F N 2.391 122.483 119.950 0.237 0.000 2.532 198 F HA 0.543 5.067 4.527 -0.006 0.000 0.365 198 F C 0.351 176.256 175.800 0.174 0.000 1.112 198 F CA -0.679 57.402 58.000 0.136 0.000 1.082 198 F CB 1.687 40.702 39.000 0.025 0.000 1.319 198 F HN 0.744 nan 8.300 nan 0.000 0.457 199 S N 2.500 118.399 115.700 0.331 0.000 2.661 199 S HA 0.256 4.722 4.470 -0.007 0.000 0.265 199 S C 1.439 176.125 174.600 0.142 0.000 1.225 199 S CA -0.782 57.520 58.200 0.171 0.000 0.986 199 S CB 0.781 64.041 63.200 0.100 0.000 1.008 199 S HN 0.500 nan 8.310 nan 0.000 0.565 200 M N 1.318 120.966 119.600 0.080 0.000 2.149 200 M HA -0.081 4.395 4.480 -0.007 0.000 0.261 200 M C 2.567 178.908 176.300 0.068 0.000 1.064 200 M CA 2.223 57.562 55.300 0.065 0.000 1.102 200 M CB -2.464 30.160 32.600 0.040 0.000 1.369 200 M HN 1.041 nan 8.290 nan 0.000 0.408 201 T N -1.220 113.376 114.554 0.070 0.000 2.788 201 T HA -0.159 4.186 4.350 -0.007 0.000 0.268 201 T C 1.646 176.393 174.700 0.078 0.000 1.044 201 T CA 1.750 63.888 62.100 0.063 0.000 1.139 201 T CB -0.011 68.890 68.868 0.057 0.000 0.867 201 T HN 0.270 nan 8.240 nan 0.000 0.454 202 E N 0.603 120.875 120.200 0.119 0.000 2.072 202 E HA 0.035 4.381 4.350 -0.007 0.000 0.191 202 E C 2.403 179.082 176.600 0.132 0.000 0.985 202 E CA 0.918 57.409 56.400 0.151 0.000 0.801 202 E CB -0.554 29.295 29.700 0.248 0.000 0.750 202 E HN 0.421 nan 8.360 nan 0.000 0.452 203 V N 1.631 121.611 119.914 0.110 0.000 2.295 203 V HA -0.260 3.856 4.120 -0.007 0.000 0.246 203 V C 1.525 177.629 176.094 0.016 0.000 1.049 203 V CA 2.016 64.338 62.300 0.037 0.000 1.024 203 V CB -0.526 31.310 31.823 0.023 0.000 0.648 203 V HN 0.230 nan 8.190 nan 0.000 0.447 204 D N -0.048 120.369 120.400 0.029 0.000 2.149 204 D HA -0.212 4.424 4.640 -0.007 0.000 0.198 204 D C 2.137 178.445 176.300 0.013 0.000 0.990 204 D CA 1.643 55.654 54.000 0.018 0.000 0.839 204 D CB -0.196 40.619 40.800 0.024 0.000 0.948 204 D HN 0.475 nan 8.370 nan 0.000 0.460 205 K N 0.237 120.652 120.400 0.026 0.000 2.031 205 K HA -0.032 4.283 4.320 -0.007 0.000 0.205 205 K C 2.066 178.673 176.600 0.013 0.000 1.049 205 K CA 0.721 57.022 56.287 0.022 0.000 0.939 205 K CB 0.077 32.598 32.500 0.034 0.000 0.717 205 K HN 0.117 nan 8.250 nan 0.000 0.438 206 L N -0.553 120.679 121.223 0.014 0.000 2.357 206 L HA 0.271 4.607 4.340 -0.007 0.000 0.211 206 L C 0.754 177.596 176.870 -0.046 0.000 1.075 206 L CA 0.188 55.024 54.840 -0.007 0.000 0.830 206 L CB 0.230 42.295 42.059 0.009 0.000 0.996 206 L HN 0.458 nan 8.230 nan 0.000 0.467 207 G N 0.308 109.071 108.800 -0.061 0.000 2.675 207 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.686 207 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.686 207 G C -0.023 174.783 174.900 -0.157 0.000 1.215 207 G CA -0.290 44.748 45.100 -0.103 0.000 0.777 207 G HN -0.053 nan 8.290 nan 0.000 0.638 208 I N 1.952 122.397 120.570 -0.209 0.000 2.335 208 I HA 0.046 4.212 4.170 -0.007 0.000 0.251 208 I C 2.600 178.550 176.117 -0.278 0.000 1.129 208 I CA 3.147 64.298 61.300 -0.249 0.000 1.402 208 I CB -0.662 37.169 38.000 -0.282 0.000 1.069 208 I HN 0.961 nan 8.210 nan 0.000 0.424 209 G N -0.123 108.465 108.800 -0.355 0.000 2.433 209 G HA2 -0.341 3.615 3.960 -0.007 0.000 0.216 209 G HA3 -0.341 3.615 3.960 -0.007 0.000 0.216 209 G C 1.746 176.589 174.900 -0.095 0.000 1.186 209 G CA 1.036 46.015 45.100 -0.201 0.000 0.779 209 G HN 0.308 nan 8.290 nan 0.000 0.543 210 K N 0.405 120.734 120.400 -0.118 0.000 2.057 210 K HA -0.020 4.296 4.320 -0.007 0.000 0.207 210 K C 2.539 179.025 176.600 -0.189 0.000 1.049 210 K CA 1.237 57.466 56.287 -0.098 0.000 0.931 210 K CB -0.782 31.679 32.500 -0.066 0.000 0.714 210 K HN 0.182 nan 8.250 nan 0.000 0.440 211 V N 0.770 120.500 119.914 -0.307 0.000 2.255 211 V HA -0.305 3.811 4.120 -0.007 0.000 0.247 211 V C 2.386 178.096 176.094 -0.638 0.000 1.051 211 V CA 1.997 63.897 62.300 -0.668 0.000 1.018 211 V CB -0.479 30.951 31.823 -0.655 0.000 0.641 211 V HN 0.342 nan 8.190 nan 0.000 0.445 212 M N -0.518 118.834 119.600 -0.412 0.000 2.175 212 M HA -0.147 4.329 4.480 -0.007 0.000 0.264 212 M C 2.173 178.184 176.300 -0.482 0.000 1.063 212 M CA 1.572 56.567 55.300 -0.508 0.000 1.119 212 M CB -1.317 31.103 32.600 -0.301 0.000 1.377 212 M HN 0.534 nan 8.290 nan 0.000 0.415 213 E N 0.540 120.626 120.200 -0.191 0.000 2.153 213 E HA -0.196 4.150 4.350 -0.007 0.000 0.194 213 E C 1.636 178.235 176.600 -0.003 0.000 0.988 213 E CA 1.255 57.638 56.400 -0.030 0.000 0.811 213 E CB 0.194 29.902 29.700 0.014 0.000 0.746 213 E HN 0.594 nan 8.360 nan 0.000 0.466 214 E N -0.656 119.503 120.200 -0.068 0.000 2.190 214 E HA -0.085 4.261 4.350 -0.007 0.000 0.191 214 E C 2.183 178.859 176.600 0.126 0.000 0.978 214 E CA 1.245 57.680 56.400 0.058 0.000 0.839 214 E CB 0.115 29.893 29.700 0.130 0.000 0.787 214 E HN 0.365 nan 8.360 nan 0.000 0.473 215 T N -0.658 113.875 114.554 -0.035 0.000 2.867 215 T HA -0.114 4.232 4.350 -0.007 0.000 0.268 215 T C 1.634 176.482 174.700 0.248 0.000 1.057 215 T CA 0.712 62.875 62.100 0.105 0.000 1.136 215 T CB -0.264 68.557 68.868 -0.079 0.000 0.874 215 T HN -0.062 nan 8.240 nan 0.000 0.466 216 F N 2.980 122.994 119.950 0.105 0.000 2.098 216 F HA 0.070 4.592 4.527 -0.008 0.000 0.294 216 F C 3.141 178.995 175.800 0.091 0.000 1.107 216 F CA 0.624 58.672 58.000 0.080 0.000 1.234 216 F CB -1.321 37.701 39.000 0.036 0.000 1.002 216 F HN 0.358 nan 8.300 nan 0.000 0.472 217 S N -0.612 115.267 115.700 0.298 0.000 2.400 217 S HA -0.309 4.157 4.470 -0.007 0.000 0.232 217 S C 1.984 176.700 174.600 0.192 0.000 1.025 217 S CA 1.278 59.594 58.200 0.193 0.000 0.993 217 S CB -1.558 61.736 63.200 0.157 0.000 0.808 217 S HN 0.468 nan 8.310 nan 0.000 0.478 218 Y N 2.115 122.485 120.300 0.117 0.000 2.200 218 Y HA 0.096 4.642 4.550 -0.007 0.000 0.290 218 Y C 1.906 177.855 175.900 0.082 0.000 1.137 218 Y CA 1.315 59.469 58.100 0.090 0.000 1.163 218 Y CB -0.216 38.306 38.460 0.104 0.000 0.988 218 Y HN 0.213 nan 8.280 nan 0.000 0.518 219 L N -1.029 120.284 121.223 0.150 0.000 2.221 219 L HA -0.004 4.332 4.340 -0.007 0.000 0.202 219 L C 1.649 178.526 176.870 0.013 0.000 1.074 219 L CA 0.542 55.408 54.840 0.044 0.000 0.795 219 L CB -0.166 42.008 42.059 0.190 0.000 0.960 219 L HN 0.140 nan 8.230 nan 0.000 0.458 220 L N -0.846 120.412 121.223 0.060 0.000 2.640 220 L HA 0.246 4.582 4.340 -0.007 0.000 0.230 220 L C 2.342 179.211 176.870 -0.002 0.000 1.123 220 L CA 0.177 55.019 54.840 0.002 0.000 0.900 220 L CB -0.617 41.420 42.059 -0.038 0.000 1.146 220 L HN 0.170 nan 8.230 nan 0.000 0.484 221 G N 1.297 110.107 108.800 0.016 0.000 2.529 221 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.219 221 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.219 221 G C 1.744 176.637 174.900 -0.012 0.000 1.177 221 G CA 0.885 45.992 45.100 0.011 0.000 0.773 221 G HN 0.301 nan 8.290 nan 0.000 0.573 222 R N -0.422 120.059 120.500 -0.032 0.000 2.036 222 R HA 0.191 4.527 4.340 -0.007 0.000 0.216 222 R C 0.462 176.742 176.300 -0.033 0.000 1.241 222 R CA 0.387 56.467 56.100 -0.033 0.000 0.964 222 R CB -0.187 30.086 30.300 -0.044 0.000 0.828 222 R HN 0.064 nan 8.270 nan 0.000 0.468 223 K N 1.898 122.275 120.400 -0.040 0.000 2.098 223 K HA 0.206 4.522 4.320 -0.007 0.000 0.261 223 K C -0.522 176.052 176.600 -0.044 0.000 0.987 223 K CA -0.500 55.764 56.287 -0.039 0.000 0.916 223 K CB 1.215 33.693 32.500 -0.037 0.000 1.039 223 K HN -0.144 nan 8.250 nan 0.000 0.455 224 K N 3.009 123.380 120.400 -0.049 0.000 2.266 224 K HA 0.138 4.454 4.320 -0.007 0.000 0.274 224 K C -0.127 176.434 176.600 -0.065 0.000 1.090 224 K CA -0.342 55.908 56.287 -0.063 0.000 0.925 224 K CB 0.534 32.993 32.500 -0.068 0.000 1.225 224 K HN 0.462 nan 8.250 nan 0.000 0.458 225 R N 2.423 122.885 120.500 -0.063 0.000 2.873 225 R HA 0.617 4.953 4.340 -0.007 0.000 0.264 225 R C -2.643 173.612 176.300 -0.075 0.000 1.026 225 R CA -2.398 53.661 56.100 -0.070 0.000 1.002 225 R CB -0.048 30.222 30.300 -0.050 0.000 1.174 225 R HN 0.170 nan 8.270 nan 0.000 0.488 226 P HA 0.110 nan 4.420 nan 0.000 0.269 226 P C -0.516 176.792 177.300 0.014 0.000 1.217 226 P CA 0.171 63.226 63.100 -0.075 0.000 0.783 226 P CB 0.429 32.031 31.700 -0.163 0.000 0.898 227 I N 1.354 121.970 120.570 0.078 0.000 2.433 227 I HA 0.294 4.460 4.170 -0.007 0.000 0.292 227 I C -0.005 176.253 176.117 0.235 0.000 1.001 227 I CA -0.603 60.775 61.300 0.130 0.000 1.119 227 I CB 1.539 39.594 38.000 0.091 0.000 1.289 227 I HN 0.410 nan 8.210 nan 0.000 0.438 228 H N 6.272 125.450 119.070 0.180 0.000 2.551 228 H HA 0.490 5.043 4.556 -0.006 0.000 0.321 228 H C -1.415 174.009 175.328 0.160 0.000 1.028 228 H CA -0.737 55.456 56.048 0.241 0.000 1.215 228 H CB 1.382 31.325 29.762 0.302 0.000 1.414 228 H HN 0.419 nan 8.280 nan 0.000 0.480 229 L N 4.759 125.949 121.223 -0.056 0.000 2.265 229 L HA 0.398 4.734 4.340 -0.007 0.000 0.289 229 L C -0.658 176.202 176.870 -0.017 0.000 1.033 229 L CA 0.044 54.900 54.840 0.026 0.000 0.814 229 L CB 1.216 43.287 42.059 0.020 0.000 1.203 229 L HN 0.561 nan 8.230 nan 0.000 0.423 230 S N 5.190 120.920 115.700 0.050 0.000 2.448 230 S HA 0.490 4.956 4.470 -0.007 0.000 0.320 230 S C -0.949 173.503 174.600 -0.247 0.000 1.071 230 S CA -0.361 57.773 58.200 -0.110 0.000 1.113 230 S CB -0.040 62.977 63.200 -0.305 0.000 0.972 230 S HN 0.430 nan 8.310 nan 0.000 0.465 231 F N 4.451 124.270 119.950 -0.218 0.000 2.332 231 F HA 0.350 4.873 4.527 -0.006 0.000 0.368 231 F C -0.000 175.711 175.800 -0.148 0.000 1.110 231 F CA -1.388 56.510 58.000 -0.170 0.000 1.087 231 F CB 0.940 39.879 39.000 -0.101 0.000 1.235 231 F HN 0.439 nan 8.300 nan 0.000 0.470 232 D N 4.861 125.280 120.400 0.031 0.000 2.339 232 D HA 0.052 4.688 4.640 -0.007 0.000 0.241 232 D C 1.151 177.632 176.300 0.301 0.000 1.183 232 D CA 0.177 54.250 54.000 0.121 0.000 0.859 232 D CB 1.591 42.432 40.800 0.069 0.000 1.067 232 D HN 0.432 nan 8.370 nan 0.000 0.484 233 V N 3.822 123.907 119.914 0.284 0.000 2.527 233 V HA -0.295 3.821 4.120 -0.007 0.000 0.255 233 V C 1.426 177.662 176.094 0.236 0.000 1.081 233 V CA 2.468 64.917 62.300 0.249 0.000 1.092 233 V CB -0.445 31.461 31.823 0.138 0.000 0.673 233 V HN 0.695 nan 8.190 nan 0.000 0.470 234 D N -0.839 119.689 120.400 0.214 0.000 2.338 234 D HA 0.067 4.703 4.640 -0.007 0.000 0.239 234 D C 1.709 178.104 176.300 0.158 0.000 1.095 234 D CA 0.888 55.005 54.000 0.195 0.000 0.888 234 D CB -0.286 40.653 40.800 0.232 0.000 0.899 234 D HN 0.367 nan 8.370 nan 0.000 0.525 235 G N -0.134 108.772 108.800 0.177 0.000 2.494 235 G HA2 0.104 4.060 3.960 -0.007 0.000 0.216 235 G HA3 0.104 4.060 3.960 -0.007 0.000 0.216 235 G C 0.676 175.664 174.900 0.147 0.000 1.140 235 G CA -0.158 45.009 45.100 0.112 0.000 0.801 235 G HN 0.277 nan 8.290 nan 0.000 0.536 236 L N 0.623 121.980 121.223 0.223 0.000 2.439 236 L HA 0.261 4.597 4.340 -0.007 0.000 0.261 236 L C 0.307 177.329 176.870 0.253 0.000 1.153 236 L CA -0.854 54.123 54.840 0.228 0.000 0.808 236 L CB 0.929 43.128 42.059 0.235 0.000 1.126 236 L HN 0.054 nan 8.230 nan 0.000 0.460 237 D N 1.709 122.317 120.400 0.347 0.000 2.455 237 D HA 0.019 4.655 4.640 -0.007 0.000 0.241 237 D C -1.754 174.682 176.300 0.227 0.000 1.138 237 D CA -1.229 52.945 54.000 0.290 0.000 0.877 237 D CB 1.769 42.766 40.800 0.329 0.000 1.187 237 D HN 0.234 nan 8.370 nan 0.000 0.451 238 P HA -0.177 nan 4.420 nan 0.000 0.218 238 P C 1.445 178.740 177.300 -0.008 0.000 1.147 238 P CA 0.561 63.700 63.100 0.064 0.000 0.827 238 P CB 0.295 32.020 31.700 0.042 0.000 0.778 239 V N -2.345 117.492 119.914 -0.128 0.000 2.626 239 V HA -0.194 3.922 4.120 -0.007 0.000 0.252 239 V C 1.725 177.570 176.094 -0.416 0.000 1.067 239 V CA 1.717 63.813 62.300 -0.341 0.000 1.081 239 V CB -1.000 30.483 31.823 -0.567 0.000 0.686 239 V HN 0.044 nan 8.190 nan 0.000 0.468 240 F N 0.093 120.080 119.950 0.061 0.000 2.383 240 F HA 0.107 4.630 4.527 -0.007 0.000 0.287 240 F C 1.513 177.362 175.800 0.082 0.000 1.069 240 F CA 0.954 59.002 58.000 0.082 0.000 1.402 240 F CB -0.254 38.837 39.000 0.151 0.000 1.116 240 F HN 0.153 nan 8.300 nan 0.000 0.549 241 T N -1.674 113.033 114.554 0.255 0.000 3.504 241 T HA 0.274 4.620 4.350 -0.007 0.000 0.286 241 T C -2.069 172.703 174.700 0.120 0.000 1.530 241 T CA -1.637 60.567 62.100 0.174 0.000 1.652 241 T CB 0.876 69.854 68.868 0.184 0.000 0.895 241 T HN -0.104 nan 8.240 nan 0.000 0.674 242 P HA 0.071 nan 4.420 nan 0.000 0.219 242 P C 0.819 178.153 177.300 0.056 0.000 1.150 242 P CA 0.409 63.542 63.100 0.055 0.000 0.814 242 P CB -0.070 31.645 31.700 0.025 0.000 0.787 243 A N 1.074 123.926 122.820 0.055 0.000 2.981 243 A HA 0.375 4.691 4.320 -0.007 0.000 0.280 243 A C 0.141 177.760 177.584 0.059 0.000 1.797 243 A CA 0.355 52.421 52.037 0.048 0.000 1.456 243 A CB -1.426 17.598 19.000 0.041 0.000 1.057 243 A HN 0.309 nan 8.150 nan 0.000 0.602 244 T N -2.112 112.480 114.554 0.063 0.000 2.853 244 T HA 0.530 4.876 4.350 -0.007 0.000 0.311 244 T C 1.126 175.865 174.700 0.065 0.000 1.307 244 T CA -0.097 62.048 62.100 0.075 0.000 1.019 244 T CB 1.392 70.326 68.868 0.109 0.000 1.264 244 T HN 0.437 nan 8.240 nan 0.000 0.497 245 G N 0.530 109.363 108.800 0.056 0.000 2.422 245 G HA2 0.173 4.129 3.960 -0.007 0.000 0.218 245 G HA3 0.173 4.129 3.960 -0.007 0.000 0.218 245 G C 0.405 175.344 174.900 0.064 0.000 1.140 245 G CA 0.529 45.649 45.100 0.033 0.000 0.775 245 G HN 0.812 nan 8.290 nan 0.000 0.545 246 T N 2.341 116.966 114.554 0.118 0.000 3.305 246 T HA 0.381 4.727 4.350 -0.007 0.000 0.348 246 T C -2.851 171.979 174.700 0.216 0.000 1.394 246 T CA -0.930 61.265 62.100 0.157 0.000 1.549 246 T CB 2.426 71.380 68.868 0.144 0.000 0.962 246 T HN 0.066 nan 8.240 nan 0.000 0.609 247 P HA 0.507 nan 4.420 nan 0.000 0.278 247 P C -0.880 176.487 177.300 0.112 0.000 1.238 247 P CA -0.419 62.757 63.100 0.127 0.000 0.794 247 P CB 1.476 33.230 31.700 0.090 0.000 0.955 248 V N 3.161 123.127 119.914 0.087 0.000 2.569 248 V HA 0.153 4.269 4.120 -0.007 0.000 0.301 248 V C 0.585 176.705 176.094 0.044 0.000 1.044 248 V CA -1.041 61.293 62.300 0.056 0.000 0.874 248 V CB 1.885 33.721 31.823 0.022 0.000 1.002 248 V HN 0.534 nan 8.190 nan 0.000 0.424 249 V N 1.815 121.752 119.914 0.038 0.000 2.872 249 V HA 0.669 4.785 4.120 -0.007 0.000 0.307 249 V C 1.121 177.236 176.094 0.036 0.000 1.072 249 V CA 0.825 63.146 62.300 0.035 0.000 1.148 249 V CB 0.431 32.268 31.823 0.024 0.000 0.954 249 V HN 2.085 nan 8.190 nan 0.000 0.490 250 G N 2.071 110.900 108.800 0.049 0.000 2.255 250 G HA2 0.071 4.027 3.960 -0.007 0.000 0.239 250 G HA3 0.071 4.027 3.960 -0.007 0.000 0.239 250 G C 0.318 175.255 174.900 0.061 0.000 1.083 250 G CA 0.054 45.185 45.100 0.051 0.000 0.826 250 G HN 1.802 nan 8.290 nan 0.000 0.493 251 G N -1.216 107.639 108.800 0.092 0.000 2.568 251 G HA2 0.747 4.703 3.960 -0.007 0.000 0.293 251 G HA3 0.747 4.703 3.960 -0.007 0.000 0.293 251 G C 0.507 175.478 174.900 0.118 0.000 1.347 251 G CA -1.147 44.012 45.100 0.098 0.000 1.039 251 G HN 0.671 nan 8.290 nan 0.000 0.523 252 L N 0.559 121.844 121.223 0.103 0.000 2.467 252 L HA 0.281 4.617 4.340 -0.007 0.000 0.270 252 L C 1.204 178.120 176.870 0.076 0.000 1.205 252 L CA -0.387 54.498 54.840 0.075 0.000 0.828 252 L CB 0.908 43.004 42.059 0.063 0.000 1.101 252 L HN 0.623 nan 8.230 nan 0.000 0.479 253 S N 0.355 116.044 115.700 -0.017 0.000 2.693 253 S HA 0.156 4.622 4.470 -0.007 0.000 0.276 253 S C 0.763 175.067 174.600 -0.493 0.000 1.192 253 S CA -0.607 57.449 58.200 -0.239 0.000 0.994 253 S CB 0.710 63.865 63.200 -0.076 0.000 1.012 253 S HN 0.562 nan 8.310 nan 0.000 0.550 254 Y N 1.566 121.107 120.300 -1.266 0.000 2.151 254 Y HA -0.195 4.349 4.550 -0.009 0.000 0.284 254 Y C 2.547 178.246 175.900 -0.334 0.000 1.166 254 Y CA 2.041 59.670 58.100 -0.784 0.000 1.163 254 Y CB -0.269 37.711 38.460 -0.801 0.000 0.974 254 Y HN 0.696 nan 8.280 nan 0.000 0.511 255 R N -0.018 120.389 120.500 -0.154 0.000 2.073 255 R HA -0.156 4.180 4.340 -0.007 0.000 0.234 255 R C 2.218 178.482 176.300 -0.060 0.000 1.134 255 R CA 1.872 57.932 56.100 -0.067 0.000 0.952 255 R CB -0.319 29.981 30.300 0.000 0.000 0.850 255 R HN 0.475 nan 8.270 nan 0.000 0.433 256 E N -0.395 119.763 120.200 -0.070 0.000 2.106 256 E HA -0.117 4.229 4.350 -0.007 0.000 0.192 256 E C 2.114 178.727 176.600 0.022 0.000 0.984 256 E CA 1.041 57.431 56.400 -0.017 0.000 0.806 256 E CB -0.170 29.510 29.700 -0.033 0.000 0.750 256 E HN 0.495 nan 8.360 nan 0.000 0.458 257 G N 1.376 110.148 108.800 -0.045 0.000 2.440 257 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.218 257 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.218 257 G C 1.572 176.438 174.900 -0.058 0.000 1.154 257 G CA 0.496 45.603 45.100 0.012 0.000 0.767 257 G HN 0.091 nan 8.290 nan 0.000 0.552 258 L N -1.231 119.879 121.223 -0.188 0.000 2.156 258 L HA 0.025 4.361 4.340 -0.007 0.000 0.208 258 L C 2.535 179.373 176.870 -0.054 0.000 1.095 258 L CA 0.704 55.435 54.840 -0.182 0.000 0.770 258 L CB -0.369 41.533 42.059 -0.261 0.000 0.914 258 L HN 0.273 nan 8.230 nan 0.000 0.439 259 Y N 0.908 121.153 120.300 -0.092 0.000 2.145 259 Y HA -0.266 4.279 4.550 -0.008 0.000 0.286 259 Y C 2.395 178.278 175.900 -0.029 0.000 1.145 259 Y CA 1.533 59.603 58.100 -0.051 0.000 1.148 259 Y CB -0.097 38.330 38.460 -0.055 0.000 0.981 259 Y HN -0.013 nan 8.280 nan 0.000 0.507 260 I N -0.262 120.365 120.570 0.095 0.000 2.091 260 I HA -0.434 3.732 4.170 -0.007 0.000 0.239 260 I C 2.553 178.669 176.117 -0.002 0.000 1.061 260 I CA 2.330 63.654 61.300 0.040 0.000 1.317 260 I CB -0.895 37.158 38.000 0.087 0.000 1.031 260 I HN 0.389 nan 8.210 nan 0.000 0.401 261 T N -1.744 112.817 114.554 0.011 0.000 2.720 261 T HA -0.218 4.128 4.350 -0.007 0.000 0.268 261 T C 1.655 176.332 174.700 -0.039 0.000 1.037 261 T CA 1.533 63.621 62.100 -0.020 0.000 1.144 261 T CB -0.580 68.239 68.868 -0.082 0.000 0.864 261 T HN 0.408 nan 8.240 nan 0.000 0.444 262 E N 0.743 120.886 120.200 -0.095 0.000 2.077 262 E HA -0.142 4.204 4.350 -0.007 0.000 0.193 262 E C 2.584 179.145 176.600 -0.064 0.000 0.989 262 E CA 1.188 57.539 56.400 -0.082 0.000 0.800 262 E CB -0.052 29.542 29.700 -0.177 0.000 0.746 262 E HN 0.467 nan 8.360 nan 0.000 0.452 263 E N 0.434 120.534 120.200 -0.168 0.000 2.106 263 E HA -0.129 4.217 4.350 -0.007 0.000 0.192 263 E C 2.092 178.796 176.600 0.173 0.000 0.984 263 E CA 0.680 57.062 56.400 -0.030 0.000 0.806 263 E CB -0.085 29.572 29.700 -0.072 0.000 0.750 263 E HN 0.360 nan 8.360 nan 0.000 0.458 264 I N 0.242 120.920 120.570 0.180 0.000 2.394 264 I HA -0.266 3.900 4.170 -0.007 0.000 0.251 264 I C 2.371 178.502 176.117 0.023 0.000 1.136 264 I CA 0.803 62.208 61.300 0.176 0.000 1.425 264 I CB -0.212 37.873 38.000 0.141 0.000 1.079 264 I HN 0.074 nan 8.210 nan 0.000 0.425 265 Y N 2.151 122.405 120.300 -0.077 0.000 2.163 265 Y HA -0.207 4.338 4.550 -0.007 0.000 0.288 265 Y C 2.239 178.106 175.900 -0.056 0.000 1.136 265 Y CA 1.500 59.546 58.100 -0.090 0.000 1.147 265 Y CB -0.307 38.094 38.460 -0.099 0.000 0.987 265 Y HN -0.058 nan 8.280 nan 0.000 0.509 266 K N -0.264 119.966 120.400 -0.282 0.000 2.442 266 K HA -0.134 4.182 4.320 -0.007 0.000 0.199 266 K C 1.947 178.357 176.600 -0.316 0.000 1.044 266 K CA 1.509 57.596 56.287 -0.334 0.000 0.941 266 K CB -0.260 32.165 32.500 -0.126 0.000 0.759 266 K HN 0.608 nan 8.250 nan 0.000 0.472 267 T N -3.558 110.810 114.554 -0.311 0.000 2.978 267 T HA 0.058 4.404 4.350 -0.007 0.000 0.262 267 T C 1.687 176.228 174.700 -0.266 0.000 1.063 267 T CA 0.826 62.726 62.100 -0.333 0.000 1.140 267 T CB -0.007 68.591 68.868 -0.450 0.000 0.886 267 T HN 0.308 nan 8.240 nan 0.000 0.470 268 G N 1.278 109.918 108.800 -0.265 0.000 2.184 268 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.264 268 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.264 268 G C 0.663 175.511 174.900 -0.087 0.000 0.975 268 G CA 0.455 45.448 45.100 -0.178 0.000 0.642 268 G HN 0.589 nan 8.290 nan 0.000 0.536 269 L N -0.073 121.087 121.223 -0.106 0.000 2.607 269 L HA 0.412 4.748 4.340 -0.007 0.000 0.228 269 L C 1.279 178.145 176.870 -0.007 0.000 1.123 269 L CA -0.542 54.259 54.840 -0.064 0.000 0.890 269 L CB 0.125 42.122 42.059 -0.103 0.000 1.103 269 L HN 0.265 nan 8.230 nan 0.000 0.468 270 L N -0.217 121.008 121.223 0.004 0.000 2.534 270 L HA -0.054 4.281 4.340 -0.007 0.000 0.271 270 L C 1.084 178.006 176.870 0.086 0.000 1.178 270 L CA 0.894 55.747 54.840 0.022 0.000 0.907 270 L CB 1.034 43.058 42.059 -0.057 0.000 1.164 270 L HN -0.022 nan 8.230 nan 0.000 0.482 271 S N 2.427 118.200 115.700 0.123 0.000 2.593 271 S HA 0.480 4.945 4.470 -0.007 0.000 0.235 271 S C 0.353 174.950 174.600 -0.006 0.000 1.059 271 S CA 0.276 58.578 58.200 0.169 0.000 0.953 271 S CB 0.134 63.550 63.200 0.361 0.000 0.897 271 S HN 0.878 nan 8.310 nan 0.000 0.507 272 G N 1.254 110.028 108.800 -0.043 0.000 2.667 272 G HA2 0.640 4.596 3.960 -0.007 0.000 0.298 272 G HA3 0.640 4.596 3.960 -0.007 0.000 0.298 272 G C -2.098 172.554 174.900 -0.413 0.000 1.377 272 G CA -0.341 44.569 45.100 -0.316 0.000 0.964 272 G HN 0.262 nan 8.290 nan 0.000 0.493 273 L N 1.450 122.476 121.223 -0.328 0.000 2.493 273 L HA 0.551 4.887 4.340 -0.007 0.000 0.265 273 L C -1.744 175.063 176.870 -0.106 0.000 0.954 273 L CA -0.675 54.039 54.840 -0.210 0.000 0.844 273 L CB 2.392 44.415 42.059 -0.060 0.000 1.302 273 L HN 0.488 nan 8.230 nan 0.000 0.405 274 D N 5.776 126.143 120.400 -0.055 0.000 2.593 274 D HA 0.419 5.054 4.640 -0.007 0.000 0.251 274 D C -0.287 176.035 176.300 0.038 0.000 1.140 274 D CA -0.253 53.761 54.000 0.022 0.000 0.855 274 D CB 2.823 43.661 40.800 0.063 0.000 1.267 274 D HN 0.244 nan 8.370 nan 0.000 0.532 275 I N 3.317 123.910 120.570 0.039 0.000 2.412 275 I HA 0.230 4.396 4.170 -0.007 0.000 0.279 275 I C 0.136 176.286 176.117 0.055 0.000 1.063 275 I CA -0.326 60.996 61.300 0.036 0.000 1.193 275 I CB 0.252 38.253 38.000 0.002 0.000 1.370 275 I HN 0.176 nan 8.210 nan 0.000 0.479 276 M N 4.286 123.928 119.600 0.070 0.000 2.573 276 M HA 0.378 4.854 4.480 -0.007 0.000 0.309 276 M C 0.898 177.256 176.300 0.098 0.000 1.202 276 M CA -0.241 55.107 55.300 0.080 0.000 0.975 276 M CB 0.833 33.471 32.600 0.062 0.000 1.600 276 M HN 0.334 nan 8.290 nan 0.000 0.479 277 E N -1.129 119.131 120.200 0.100 0.000 2.971 277 E HA -0.133 4.213 4.350 -0.007 0.000 0.278 277 E C -0.806 175.844 176.600 0.083 0.000 1.009 277 E CA 0.312 56.771 56.400 0.099 0.000 0.862 277 E CB -2.276 27.505 29.700 0.134 0.000 1.436 277 E HN 0.499 nan 8.360 nan 0.000 0.434 278 V N 2.231 122.188 119.914 0.071 0.000 2.387 278 V HA 0.111 4.227 4.120 -0.007 0.000 0.260 278 V C 0.737 176.860 176.094 0.049 0.000 1.054 278 V CA -0.211 62.125 62.300 0.060 0.000 0.967 278 V CB 0.891 32.744 31.823 0.050 0.000 1.036 278 V HN 0.127 nan 8.190 nan 0.000 0.481 279 N N 7.764 126.490 118.700 0.044 0.000 2.699 279 N HA 0.329 5.065 4.740 -0.007 0.000 0.232 279 N C -1.770 173.756 175.510 0.027 0.000 1.027 279 N CA -2.182 50.886 53.050 0.030 0.000 0.920 279 N CB 1.901 40.400 38.487 0.020 0.000 1.148 279 N HN 0.210 nan 8.380 nan 0.000 0.509 280 P HA -0.147 nan 4.420 nan 0.000 0.218 280 P C 1.065 178.375 177.300 0.017 0.000 1.146 280 P CA 1.525 64.638 63.100 0.022 0.000 0.820 280 P CB 0.178 31.891 31.700 0.021 0.000 0.778 281 T N -4.405 110.157 114.554 0.013 0.000 3.088 281 T HA 0.058 4.404 4.350 -0.007 0.000 0.259 281 T C 1.334 176.039 174.700 0.008 0.000 1.122 281 T CA 0.381 62.486 62.100 0.008 0.000 1.095 281 T CB -0.877 67.994 68.868 0.004 0.000 0.930 281 T HN 0.068 nan 8.240 nan 0.000 0.508 282 L N 1.524 122.754 121.223 0.012 0.000 2.653 282 L HA 0.376 4.712 4.340 -0.007 0.000 0.232 282 L C 1.304 178.183 176.870 0.016 0.000 1.169 282 L CA -0.580 54.267 54.840 0.013 0.000 0.951 282 L CB -0.353 41.717 42.059 0.017 0.000 1.181 282 L HN 0.352 nan 8.230 nan 0.000 0.460 283 G N -0.160 108.648 108.800 0.014 0.000 2.355 283 G HA2 0.102 4.058 3.960 -0.007 0.000 0.276 283 G HA3 0.102 4.058 3.960 -0.007 0.000 0.276 283 G C 0.656 175.561 174.900 0.008 0.000 1.198 283 G CA -0.363 44.745 45.100 0.013 0.000 0.876 283 G HN 0.083 nan 8.290 nan 0.000 0.478 284 K N 0.391 120.795 120.400 0.006 0.000 2.148 284 K HA -0.024 4.292 4.320 -0.007 0.000 0.204 284 K C 1.121 177.722 176.600 0.001 0.000 1.050 284 K CA 1.361 57.650 56.287 0.003 0.000 0.942 284 K CB 0.092 32.592 32.500 0.000 0.000 0.724 284 K HN 0.683 nan 8.250 nan 0.000 0.446 285 T N -3.907 110.647 114.554 0.001 0.000 2.903 285 T HA 0.285 4.631 4.350 -0.007 0.000 0.299 285 T C -2.512 172.189 174.700 0.002 0.000 1.093 285 T CA -1.857 60.243 62.100 -0.001 0.000 1.002 285 T CB 1.925 70.790 68.868 -0.004 0.000 1.127 285 T HN -0.284 nan 8.240 nan 0.000 0.488 286 P HA -0.141 nan 4.420 nan 0.000 0.217 286 P C 1.329 178.631 177.300 0.004 0.000 1.148 286 P CA 1.349 64.451 63.100 0.003 0.000 0.828 286 P CB 0.161 31.862 31.700 0.002 0.000 0.783 287 E N 0.388 120.588 120.200 0.000 0.000 2.216 287 E HA -0.163 4.183 4.350 -0.007 0.000 0.192 287 E C 1.644 178.244 176.600 0.001 0.000 0.988 287 E CA 1.253 57.652 56.400 -0.001 0.000 0.834 287 E CB -1.019 28.677 29.700 -0.007 0.000 0.772 287 E HN 0.245 nan 8.360 nan 0.000 0.479 288 E N 0.145 120.346 120.200 0.001 0.000 2.268 288 E HA -0.084 4.262 4.350 -0.007 0.000 0.195 288 E C 1.886 178.496 176.600 0.018 0.000 0.995 288 E CA 1.072 57.475 56.400 0.005 0.000 0.836 288 E CB 0.205 29.907 29.700 0.003 0.000 0.763 288 E HN 0.212 nan 8.360 nan 0.000 0.491 289 V N 0.696 120.620 119.914 0.017 0.000 2.446 289 V HA -0.150 3.966 4.120 -0.007 0.000 0.244 289 V C 2.226 178.335 176.094 0.025 0.000 1.039 289 V CA 1.692 64.005 62.300 0.022 0.000 1.045 289 V CB -0.291 31.543 31.823 0.018 0.000 0.681 289 V HN 0.253 nan 8.190 nan 0.000 0.459 290 T N -0.452 114.113 114.554 0.019 0.000 2.821 290 T HA -0.180 4.166 4.350 -0.007 0.000 0.267 290 T C 2.060 176.777 174.700 0.027 0.000 1.046 290 T CA 1.385 63.497 62.100 0.019 0.000 1.139 290 T CB -0.201 68.674 68.868 0.012 0.000 0.871 290 T HN 0.310 nan 8.240 nan 0.000 0.454 291 R N 0.440 120.956 120.500 0.027 0.000 2.073 291 R HA -0.116 4.220 4.340 -0.007 0.000 0.234 291 R C 2.457 178.801 176.300 0.073 0.000 1.134 291 R CA 1.745 57.868 56.100 0.039 0.000 0.952 291 R CB -0.449 29.867 30.300 0.027 0.000 0.850 291 R HN 0.306 nan 8.270 nan 0.000 0.433 292 T N 0.301 114.896 114.554 0.068 0.000 2.701 292 T HA -0.095 4.251 4.350 -0.007 0.000 0.263 292 T C 1.867 176.606 174.700 0.064 0.000 1.040 292 T CA 1.412 63.559 62.100 0.080 0.000 1.147 292 T CB -0.196 68.712 68.868 0.067 0.000 0.865 292 T HN 0.019 nan 8.240 nan 0.000 0.426 293 V N 2.453 122.395 119.914 0.047 0.000 2.287 293 V HA -0.206 3.910 4.120 -0.007 0.000 0.248 293 V C 2.459 178.575 176.094 0.037 0.000 1.053 293 V CA 1.680 64.001 62.300 0.035 0.000 1.027 293 V CB -0.699 31.141 31.823 0.028 0.000 0.646 293 V HN 0.412 nan 8.190 nan 0.000 0.447 294 N N 0.038 118.767 118.700 0.049 0.000 2.084 294 N HA -0.156 4.580 4.740 -0.007 0.000 0.190 294 N C 2.090 177.659 175.510 0.099 0.000 1.030 294 N CA 2.020 55.106 53.050 0.060 0.000 0.849 294 N CB -0.715 37.804 38.487 0.053 0.000 1.012 294 N HN 0.609 nan 8.380 nan 0.000 0.423 295 T N -0.767 113.877 114.554 0.150 0.000 2.867 295 T HA 0.061 4.407 4.350 -0.007 0.000 0.268 295 T C 1.844 176.551 174.700 0.012 0.000 1.057 295 T CA 1.308 63.546 62.100 0.230 0.000 1.136 295 T CB -0.225 68.874 68.868 0.385 0.000 0.874 295 T HN 0.170 nan 8.240 nan 0.000 0.466 296 A N 0.829 123.639 122.820 -0.016 0.000 1.877 296 A HA 0.073 4.389 4.320 -0.007 0.000 0.216 296 A C 2.636 180.164 177.584 -0.094 0.000 1.186 296 A CA 1.751 53.729 52.037 -0.098 0.000 0.620 296 A CB -1.117 17.854 19.000 -0.048 0.000 0.822 296 A HN 0.437 nan 8.150 nan 0.000 0.443 297 V N -0.035 119.859 119.914 -0.034 0.000 2.332 297 V HA -0.284 3.832 4.120 -0.007 0.000 0.248 297 V C 3.068 179.139 176.094 -0.039 0.000 1.055 297 V CA 2.038 64.324 62.300 -0.024 0.000 1.038 297 V CB -1.224 30.601 31.823 0.002 0.000 0.651 297 V HN 0.627 nan 8.190 nan 0.000 0.450 298 A N -0.418 122.385 122.820 -0.029 0.000 1.902 298 A HA -0.172 4.144 4.320 -0.007 0.000 0.217 298 A C 2.196 179.694 177.584 -0.143 0.000 1.181 298 A CA 1.811 53.820 52.037 -0.047 0.000 0.623 298 A CB -0.544 18.473 19.000 0.029 0.000 0.818 298 A HN 0.520 nan 8.150 nan 0.000 0.443 299 L N -0.758 120.334 121.223 -0.219 0.000 2.131 299 L HA -0.142 4.194 4.340 -0.007 0.000 0.210 299 L C 2.642 179.369 176.870 -0.239 0.000 1.092 299 L CA 1.641 56.294 54.840 -0.311 0.000 0.759 299 L CB -0.614 41.134 42.059 -0.518 0.000 0.903 299 L HN 0.358 nan 8.230 nan 0.000 0.435 300 T N -0.245 114.216 114.554 -0.155 0.000 2.896 300 T HA -0.030 4.316 4.350 -0.007 0.000 0.263 300 T C 1.933 176.645 174.700 0.019 0.000 1.050 300 T CA 0.806 62.870 62.100 -0.059 0.000 1.140 300 T CB -0.069 68.812 68.868 0.021 0.000 0.877 300 T HN 0.177 nan 8.240 nan 0.000 0.457 301 L N 0.946 122.162 121.223 -0.013 0.000 2.201 301 L HA -0.021 4.315 4.340 -0.007 0.000 0.212 301 L C 2.793 179.610 176.870 -0.088 0.000 1.105 301 L CA 0.786 55.623 54.840 -0.004 0.000 0.775 301 L CB -0.461 41.583 42.059 -0.024 0.000 0.913 301 L HN 0.268 nan 8.230 nan 0.000 0.440 302 S N -1.005 114.609 115.700 -0.143 0.000 2.406 302 S HA -0.172 4.294 4.470 -0.007 0.000 0.228 302 S C 2.114 176.559 174.600 -0.258 0.000 1.020 302 S CA 1.022 59.109 58.200 -0.189 0.000 0.965 302 S CB -0.257 62.838 63.200 -0.175 0.000 0.798 302 S HN 0.509 nan 8.310 nan 0.000 0.488 303 C N 0.680 119.786 119.300 -0.324 0.000 2.419 303 C HA 0.123 4.579 4.460 -0.007 0.000 0.281 303 C C 1.184 175.732 174.990 -0.736 0.000 1.336 303 C CA 0.338 59.046 59.018 -0.517 0.000 1.770 303 C CB -1.583 25.715 27.740 -0.738 0.000 1.929 303 C HN 0.637 nan 8.230 nan 0.000 0.509 304 F N 0.041 119.790 119.950 -0.335 0.000 2.923 304 F HA 0.443 4.965 4.527 -0.008 0.000 0.314 304 F C 1.446 176.877 175.800 -0.615 0.000 1.196 304 F CA 0.519 58.211 58.000 -0.513 0.000 1.320 304 F CB -0.225 38.394 39.000 -0.635 0.000 0.953 304 F HN 0.260 nan 8.300 nan 0.000 0.505 305 G N -0.598 107.527 108.800 -1.126 0.000 2.391 305 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.204 305 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.204 305 G C 0.441 175.053 174.900 -0.481 0.000 1.012 305 G CA -0.301 44.142 45.100 -1.096 0.000 0.651 305 G HN 0.185 nan 8.290 nan 0.000 0.494 306 T N 3.256 117.637 114.554 -0.287 0.000 2.829 306 T HA 0.456 4.802 4.350 -0.007 0.000 0.293 306 T C 0.266 174.890 174.700 -0.126 0.000 0.970 306 T CA 0.634 62.645 62.100 -0.147 0.000 1.168 306 T CB 0.941 69.752 68.868 -0.095 0.000 0.911 306 T HN 0.413 nan 8.240 nan 0.000 0.535 307 K N 2.395 122.755 120.400 -0.068 0.000 2.221 307 K HA 0.417 4.733 4.320 -0.007 0.000 0.243 307 K C 1.076 177.671 176.600 -0.009 0.000 0.968 307 K CA -1.012 55.257 56.287 -0.030 0.000 0.846 307 K CB 1.809 34.313 32.500 0.006 0.000 1.141 307 K HN 0.373 nan 8.250 nan 0.000 0.434 308 R N 1.032 121.534 120.500 0.004 0.000 2.193 308 R HA -0.102 4.234 4.340 -0.007 0.000 0.213 308 R C 1.557 177.872 176.300 0.024 0.000 1.055 308 R CA 1.153 57.265 56.100 0.020 0.000 0.995 308 R CB 0.148 30.468 30.300 0.034 0.000 0.893 308 R HN 0.701 nan 8.270 nan 0.000 0.459 309 E N -0.029 120.187 120.200 0.027 0.000 2.427 309 E HA 0.078 4.424 4.350 -0.007 0.000 0.196 309 E C 0.491 177.106 176.600 0.024 0.000 1.028 309 E CA 0.474 56.891 56.400 0.029 0.000 0.864 309 E CB 0.314 30.036 29.700 0.037 0.000 0.813 309 E HN 0.177 nan 8.360 nan 0.000 0.514 310 G N -0.032 108.781 108.800 0.022 0.000 2.459 310 G HA2 -0.056 3.900 3.960 -0.007 0.000 0.685 310 G HA3 -0.056 3.900 3.960 -0.007 0.000 0.685 310 G C -1.578 173.345 174.900 0.038 0.000 1.303 310 G CA -0.561 44.551 45.100 0.019 0.000 0.907 310 G HN 0.207 nan 8.290 nan 0.000 0.632 311 N N 0.369 119.089 118.700 0.035 0.000 2.264 311 N HA 0.729 5.465 4.740 -0.007 0.000 0.288 311 N C -0.677 174.876 175.510 0.072 0.000 1.094 311 N CA -0.916 52.159 53.050 0.042 0.000 0.817 311 N CB 1.787 40.277 38.487 0.006 0.000 1.604 311 N HN 0.883 nan 8.380 nan 0.000 0.473 312 H N -0.745 118.314 119.070 -0.017 0.000 2.894 312 H HA 0.462 5.019 4.556 0.001 0.000 0.367 312 H C -1.232 174.182 175.328 0.143 0.000 1.144 312 H CA -0.831 55.213 56.048 -0.007 0.000 1.180 312 H CB 1.168 30.838 29.762 -0.153 0.000 1.758 312 H HN 0.287 nan 8.280 nan 0.000 0.541 313 K N 2.982 123.543 120.400 0.268 0.000 2.412 313 K HA 0.206 4.522 4.320 -0.007 0.000 0.281 313 K C -2.390 174.281 176.600 0.117 0.000 1.027 313 K CA -1.294 55.076 56.287 0.139 0.000 0.989 313 K CB 0.372 32.968 32.500 0.161 0.000 0.935 313 K HN 0.388 nan 8.250 nan 0.000 0.475 314 P HA 0.004 nan 4.420 nan 0.000 0.267 314 P C -0.809 176.513 177.300 0.037 0.000 1.205 314 P CA 0.497 63.605 63.100 0.012 0.000 0.765 314 P CB 0.695 32.382 31.700 -0.022 0.000 0.828 315 E N -1.243 118.990 120.200 0.054 0.000 4.129 315 E HA -0.125 4.221 4.350 -0.007 0.000 0.354 315 E C -0.502 176.091 176.600 -0.011 0.000 0.673 315 E CA 0.755 57.168 56.400 0.021 0.000 1.347 315 E CB -1.766 27.935 29.700 0.002 0.000 1.722 315 E HN 0.441 nan 8.360 nan 0.000 0.410 316 T N 1.000 115.542 114.554 -0.020 0.000 2.767 316 T HA 0.313 4.659 4.350 -0.007 0.000 0.284 316 T C -0.528 174.065 174.700 -0.179 0.000 0.973 316 T CA -0.532 61.458 62.100 -0.184 0.000 0.996 316 T CB 1.357 69.991 68.868 -0.391 0.000 0.927 316 T HN 0.075 nan 8.240 nan 0.000 0.456 317 D N 1.737 122.031 120.400 -0.177 0.000 2.485 317 D HA 0.221 4.857 4.640 -0.007 0.000 0.221 317 D C 0.259 176.495 176.300 -0.106 0.000 1.112 317 D CA -0.515 53.442 54.000 -0.072 0.000 0.911 317 D CB 0.139 40.920 40.800 -0.032 0.000 1.019 317 D HN 0.496 nan 8.370 nan 0.000 0.516 318 Y N 1.830 122.134 120.300 0.007 0.000 2.569 318 Y HA 0.010 4.559 4.550 -0.001 0.000 0.293 318 Y C 0.999 176.893 175.900 -0.010 0.000 1.144 318 Y CA 0.435 58.533 58.100 -0.002 0.000 1.321 318 Y CB -0.047 38.404 38.460 -0.016 0.000 0.982 318 Y HN 0.336 nan 8.280 nan 0.000 0.558 319 L N 0.000 121.287 121.223 0.106 0.000 2.949 319 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 319 L CA 0.000 54.876 54.840 0.060 0.000 0.813 319 L CB 0.000 42.084 42.059 0.042 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502