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 1p8o_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTNINTPLTT 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 0.000 176.623 176.600 0.038 0.000 0.988 6 K CA 0.000 56.366 56.287 0.132 0.000 0.838 6 K CB 0.000 32.548 32.500 0.079 0.000 1.064 7 P HA 0.520 nan 4.420 nan 0.000 0.290 7 P C -0.854 176.338 177.300 -0.178 0.000 1.275 7 P CA -0.715 62.339 63.100 -0.077 0.000 0.841 7 P CB 0.774 32.452 31.700 -0.037 0.000 1.042 8 I N 1.736 122.190 120.570 -0.193 0.000 2.569 8 I HA 0.428 4.597 4.170 -0.001 0.000 0.296 8 I C 0.038 176.065 176.117 -0.150 0.000 1.028 8 I CA -0.772 60.369 61.300 -0.266 0.000 1.082 8 I CB 1.750 39.478 38.000 -0.453 0.000 1.264 8 I HN 0.419 nan 8.210 nan 0.000 0.429 9 E N 4.903 125.035 120.200 -0.113 0.000 2.255 9 E HA 0.494 4.843 4.350 -0.001 0.000 0.256 9 E C -1.368 175.212 176.600 -0.034 0.000 0.887 9 E CA -0.569 55.802 56.400 -0.048 0.000 0.782 9 E CB 1.357 31.048 29.700 -0.014 0.000 1.214 9 E HN 0.330 nan 8.360 nan 0.000 0.417 10 I N 4.993 125.553 120.570 -0.016 0.000 2.474 10 I HA 0.262 4.432 4.170 -0.001 0.000 0.287 10 I C -0.234 175.902 176.117 0.031 0.000 1.048 10 I CA 0.125 61.427 61.300 0.004 0.000 1.383 10 I CB 0.915 38.919 38.000 0.006 0.000 1.412 10 I HN 0.548 nan 8.210 nan 0.000 0.531 11 I N 5.339 125.922 120.570 0.021 0.000 2.497 11 I HA 0.391 4.560 4.170 -0.001 0.000 0.284 11 I C 0.286 176.428 176.117 0.042 0.000 1.060 11 I CA -0.474 60.826 61.300 0.000 0.000 1.071 11 I CB 1.753 39.710 38.000 -0.072 0.000 1.216 11 I HN 0.651 nan 8.210 nan 0.000 0.442 12 G N 4.316 113.151 108.800 0.058 0.000 2.353 12 G HA2 0.583 4.543 3.960 -0.001 0.000 0.284 12 G HA3 0.583 4.543 3.960 -0.001 0.000 0.284 12 G C -0.173 174.806 174.900 0.131 0.000 1.172 12 G CA -0.323 44.828 45.100 0.086 0.000 0.854 12 G HN 0.730 nan 8.290 nan 0.000 0.485 13 A N 4.699 127.646 122.820 0.212 0.000 3.064 13 A HA 0.593 4.912 4.320 -0.001 0.000 0.339 13 A C -2.054 175.795 177.584 0.443 0.000 1.078 13 A CA -1.283 50.998 52.037 0.407 0.000 0.869 13 A CB 0.927 20.135 19.000 0.346 0.000 1.067 13 A HN 0.488 nan 8.150 nan 0.000 0.480 14 P HA 0.122 nan 4.420 nan 0.000 0.244 14 P C -0.914 176.648 177.300 0.437 0.000 1.723 14 P CA 0.461 63.756 63.100 0.326 0.000 1.110 14 P CB -0.549 31.286 31.700 0.225 0.000 1.972 15 F N 2.203 122.244 119.950 0.152 0.000 2.546 15 F HA 0.427 4.953 4.527 -0.001 0.000 0.320 15 F C 0.869 176.668 175.800 -0.002 0.000 1.076 15 F CA -0.487 57.510 58.000 -0.006 0.000 0.928 15 F CB 2.289 41.101 39.000 -0.313 0.000 1.189 15 F HN 0.072 nan 8.300 nan 0.000 0.465 16 S N 1.624 116.878 115.700 -0.744 0.000 2.744 16 S HA 0.158 4.628 4.470 -0.001 0.000 0.265 16 S C 0.918 175.182 174.600 -0.560 0.000 1.065 16 S CA -0.358 57.563 58.200 -0.465 0.000 1.191 16 S CB 0.005 63.060 63.200 -0.242 0.000 1.150 16 S HN 0.570 nan 8.310 nan 0.000 0.646 17 K N 2.209 121.993 120.400 -1.026 0.000 2.519 17 K HA 0.204 4.523 4.320 -0.001 0.000 0.196 17 K C 1.786 178.303 176.600 -0.138 0.000 1.041 17 K CA 0.946 56.940 56.287 -0.489 0.000 0.954 17 K CB -0.822 31.449 32.500 -0.382 0.000 0.774 17 K HN 0.558 nan 8.250 nan 0.000 0.480 18 G N 0.278 109.047 108.800 -0.052 0.000 2.598 18 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.215 18 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.215 18 G C 0.068 174.973 174.900 0.008 0.000 1.131 18 G CA 0.426 45.607 45.100 0.135 0.000 0.785 18 G HN 0.431 nan 8.290 nan 0.000 0.539 19 Q N -1.957 117.743 119.800 -0.167 0.000 2.534 19 Q HA 0.437 4.776 4.340 -0.001 0.000 0.290 19 Q C -2.467 173.418 176.000 -0.191 0.000 0.991 19 Q CA -1.582 54.034 55.803 -0.312 0.000 0.783 19 Q CB 1.473 29.714 28.738 -0.829 0.000 1.470 19 Q HN -0.083 nan 8.270 nan 0.000 0.406 20 P HA -0.125 nan 4.420 nan 0.000 0.223 20 P C -0.508 176.744 177.300 -0.080 0.000 1.151 20 P CA 0.823 63.871 63.100 -0.085 0.000 0.787 20 P CB 0.363 32.034 31.700 -0.049 0.000 0.788 21 R N 0.997 121.440 120.500 -0.095 0.000 2.210 21 R HA 0.427 4.766 4.340 -0.001 0.000 0.338 21 R C 0.899 177.159 176.300 -0.067 0.000 1.062 21 R CA -0.364 55.697 56.100 -0.065 0.000 0.902 21 R CB 0.571 30.842 30.300 -0.048 0.000 1.050 21 R HN 0.057 nan 8.270 nan 0.000 0.461 22 G N 0.494 109.262 108.800 -0.054 0.000 2.491 22 G HA2 0.375 4.334 3.960 -0.001 0.000 0.242 22 G HA3 0.375 4.334 3.960 -0.001 0.000 0.242 22 G C 0.794 175.674 174.900 -0.033 0.000 1.266 22 G CA 0.446 45.515 45.100 -0.052 0.000 0.844 22 G HN 0.708 nan 8.290 nan 0.000 0.571 23 G N -0.665 108.119 108.800 -0.027 0.000 3.006 23 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.195 23 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.195 23 G C 1.360 176.262 174.900 0.004 0.000 1.034 23 G CA 0.775 45.870 45.100 -0.007 0.000 0.807 23 G HN 1.555 nan 8.290 nan 0.000 0.469 24 V N 1.370 121.283 119.914 -0.001 0.000 2.720 24 V HA -0.025 4.094 4.120 -0.001 0.000 0.256 24 V C 2.597 178.717 176.094 0.043 0.000 1.082 24 V CA 2.438 64.751 62.300 0.022 0.000 1.101 24 V CB -0.560 31.278 31.823 0.024 0.000 0.693 24 V HN 0.652 nan 8.190 nan 0.000 0.479 25 E N 2.144 122.363 120.200 0.031 0.000 2.204 25 E HA -0.266 4.083 4.350 -0.001 0.000 0.195 25 E C 1.771 178.415 176.600 0.072 0.000 0.990 25 E CA 1.472 57.914 56.400 0.070 0.000 0.821 25 E CB -0.443 29.290 29.700 0.055 0.000 0.750 25 E HN 0.676 nan 8.360 nan 0.000 0.477 26 K N 0.669 121.097 120.400 0.047 0.000 2.486 26 K HA 0.076 4.396 4.320 -0.001 0.000 0.194 26 K C 2.008 178.634 176.600 0.044 0.000 1.033 26 K CA 0.460 56.772 56.287 0.041 0.000 1.004 26 K CB -0.015 32.502 32.500 0.028 0.000 0.798 26 K HN 0.266 nan 8.250 nan 0.000 0.495 27 G N 2.944 111.775 108.800 0.052 0.000 2.514 27 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.217 27 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.217 27 G C -1.019 173.912 174.900 0.050 0.000 1.198 27 G CA 0.650 45.779 45.100 0.050 0.000 0.780 27 G HN 0.205 nan 8.290 nan 0.000 0.565 28 P HA -0.086 nan 4.420 nan 0.000 0.216 28 P C 2.222 179.548 177.300 0.043 0.000 1.153 28 P CA 2.118 65.254 63.100 0.059 0.000 0.858 28 P CB -0.173 31.573 31.700 0.076 0.000 0.789 29 A N -0.061 122.783 122.820 0.042 0.000 1.877 29 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 29 A C 2.341 179.940 177.584 0.025 0.000 1.186 29 A CA 2.240 54.296 52.037 0.031 0.000 0.620 29 A CB -1.653 17.365 19.000 0.029 0.000 0.822 29 A HN 0.195 nan 8.150 nan 0.000 0.443 30 A N -0.359 122.476 122.820 0.026 0.000 1.902 30 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 30 A C 2.168 179.763 177.584 0.019 0.000 1.181 30 A CA 1.552 53.602 52.037 0.020 0.000 0.623 30 A CB -0.598 18.414 19.000 0.021 0.000 0.818 30 A HN 0.480 nan 8.150 nan 0.000 0.443 31 L N -1.328 119.908 121.223 0.022 0.000 2.141 31 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 31 L C 2.869 179.750 176.870 0.018 0.000 1.094 31 L CA 1.072 55.924 54.840 0.020 0.000 0.763 31 L CB -0.398 41.675 42.059 0.024 0.000 0.908 31 L HN 0.353 nan 8.230 nan 0.000 0.437 32 R N -0.111 120.400 120.500 0.019 0.000 2.075 32 R HA -0.123 4.216 4.340 -0.001 0.000 0.226 32 R C 2.246 178.553 176.300 0.012 0.000 1.114 32 R CA 0.716 56.825 56.100 0.015 0.000 0.972 32 R CB -0.151 30.159 30.300 0.017 0.000 0.869 32 R HN 0.032 nan 8.270 nan 0.000 0.437 33 K N 1.352 121.760 120.400 0.012 0.000 2.152 33 K HA -0.073 4.246 4.320 -0.001 0.000 0.206 33 K C 1.584 178.189 176.600 0.008 0.000 1.048 33 K CA 1.568 57.861 56.287 0.010 0.000 0.933 33 K CB -0.223 32.283 32.500 0.010 0.000 0.721 33 K HN 0.153 nan 8.250 nan 0.000 0.447 34 A N -0.706 122.119 122.820 0.009 0.000 2.235 34 A HA 0.261 4.580 4.320 -0.001 0.000 0.208 34 A C 1.232 178.820 177.584 0.008 0.000 1.172 34 A CA 0.801 52.843 52.037 0.008 0.000 0.786 34 A CB -0.615 18.389 19.000 0.008 0.000 0.804 34 A HN 0.506 nan 8.150 nan 0.000 0.479 35 G N -1.383 107.422 108.800 0.008 0.000 2.142 35 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.225 35 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.225 35 G C 0.640 175.545 174.900 0.008 0.000 1.015 35 G CA 0.473 45.577 45.100 0.007 0.000 0.716 35 G HN 0.808 nan 8.290 nan 0.000 0.508 36 L N 0.457 121.686 121.223 0.011 0.000 1.989 36 L HA -0.005 4.334 4.340 -0.001 0.000 0.211 36 L C 2.826 179.700 176.870 0.008 0.000 1.071 36 L CA 2.976 57.825 54.840 0.014 0.000 0.749 36 L CB -0.806 41.264 42.059 0.019 0.000 0.890 36 L HN 0.334 nan 8.230 nan 0.000 0.431 37 V N -0.345 119.570 119.914 0.002 0.000 2.343 37 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 37 V C 2.587 178.676 176.094 -0.009 0.000 1.051 37 V CA 1.863 64.157 62.300 -0.009 0.000 1.036 37 V CB -0.756 31.062 31.823 -0.008 0.000 0.654 37 V HN 0.426 nan 8.190 nan 0.000 0.451 38 E N 0.354 120.552 120.200 -0.004 0.000 2.077 38 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 38 E C 2.220 178.819 176.600 -0.002 0.000 0.989 38 E CA 1.168 57.566 56.400 -0.004 0.000 0.800 38 E CB -0.323 29.376 29.700 -0.001 0.000 0.746 38 E HN 0.549 nan 8.360 nan 0.000 0.452 39 K N 0.151 120.553 120.400 0.002 0.000 2.097 39 K HA -0.086 4.233 4.320 -0.001 0.000 0.206 39 K C 2.148 178.751 176.600 0.005 0.000 1.049 39 K CA 0.898 57.189 56.287 0.006 0.000 0.933 39 K CB -0.206 32.301 32.500 0.012 0.000 0.717 39 K HN 0.102 nan 8.250 nan 0.000 0.442 40 L N 1.222 122.446 121.223 0.002 0.000 2.046 40 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 40 L C 2.193 179.057 176.870 -0.010 0.000 1.077 40 L CA 1.353 56.189 54.840 -0.005 0.000 0.747 40 L CB -0.270 41.761 42.059 -0.046 0.000 0.896 40 L HN 0.141 nan 8.230 nan 0.000 0.432 41 K N -0.006 120.386 120.400 -0.013 0.000 2.281 41 K HA -0.204 4.115 4.320 -0.001 0.000 0.203 41 K C 1.663 178.260 176.600 -0.006 0.000 1.046 41 K CA 1.167 57.449 56.287 -0.009 0.000 0.938 41 K CB -0.094 32.401 32.500 -0.009 0.000 0.737 41 K HN 0.440 nan 8.250 nan 0.000 0.458 42 E N 0.596 120.792 120.200 -0.007 0.000 2.482 42 E HA -0.066 4.284 4.350 -0.001 0.000 0.196 42 E C 0.784 177.371 176.600 -0.022 0.000 1.047 42 E CA 0.536 56.931 56.400 -0.009 0.000 0.869 42 E CB 0.115 29.812 29.700 -0.004 0.000 0.836 42 E HN 0.351 nan 8.360 nan 0.000 0.520 43 T N -1.279 113.258 114.554 -0.028 0.000 2.824 43 T HA 0.059 4.408 4.350 -0.001 0.000 0.277 43 T C 1.076 175.721 174.700 -0.093 0.000 0.975 43 T CA -0.660 61.398 62.100 -0.070 0.000 0.966 43 T CB 1.316 70.151 68.868 -0.055 0.000 1.054 43 T HN 0.128 nan 8.240 nan 0.000 0.533 44 E N -0.754 119.327 120.200 -0.198 0.000 2.516 44 E HA -0.030 4.319 4.350 -0.001 0.000 0.199 44 E C -0.614 175.904 176.600 -0.137 0.000 1.069 44 E CA 0.152 56.438 56.400 -0.189 0.000 0.876 44 E CB -0.311 29.240 29.700 -0.249 0.000 0.843 44 E HN 0.605 nan 8.360 nan 0.000 0.530 45 Y N 1.118 121.416 120.300 -0.002 0.000 2.403 45 Y HA 0.303 4.852 4.550 -0.001 0.000 0.323 45 Y C 0.632 176.501 175.900 -0.052 0.000 1.226 45 Y CA -1.838 56.245 58.100 -0.028 0.000 1.235 45 Y CB 0.743 39.152 38.460 -0.084 0.000 1.248 45 Y HN -0.098 nan 8.280 nan 0.000 0.489 46 N N 0.795 119.579 118.700 0.141 0.000 2.434 46 N HA 0.358 5.097 4.740 -0.001 0.000 0.272 46 N C -1.493 174.012 175.510 -0.008 0.000 1.040 46 N CA -0.106 52.971 53.050 0.045 0.000 0.956 46 N CB 1.449 39.956 38.487 0.034 0.000 1.108 46 N HN 0.245 nan 8.380 nan 0.000 0.481 47 V N 3.270 123.171 119.914 -0.023 0.000 2.459 47 V HA 0.460 4.579 4.120 -0.001 0.000 0.295 47 V C 0.332 176.402 176.094 -0.040 0.000 1.029 47 V CA -0.740 61.526 62.300 -0.057 0.000 0.874 47 V CB 1.879 33.664 31.823 -0.064 0.000 0.985 47 V HN 0.521 nan 8.190 nan 0.000 0.438 48 R N 2.552 123.026 120.500 -0.042 0.000 2.451 48 R HA 0.324 4.664 4.340 -0.001 0.000 0.307 48 R C -1.468 174.828 176.300 -0.006 0.000 0.965 48 R CA -0.579 55.509 56.100 -0.021 0.000 0.865 48 R CB 1.506 31.799 30.300 -0.012 0.000 1.174 48 R HN 0.796 nan 8.270 nan 0.000 0.455 49 D N 2.389 122.787 120.400 -0.003 0.000 2.339 49 D HA 0.002 4.641 4.640 -0.001 0.000 0.241 49 D C 0.687 177.010 176.300 0.039 0.000 1.183 49 D CA 0.067 54.077 54.000 0.018 0.000 0.859 49 D CB 0.758 41.560 40.800 0.004 0.000 1.067 49 D HN 0.589 nan 8.370 nan 0.000 0.484 50 H N 3.811 122.864 119.070 -0.028 0.000 2.555 50 H HA 0.130 4.685 4.556 -0.001 0.000 0.269 50 H C 0.839 176.148 175.328 -0.032 0.000 0.988 50 H CA 1.225 57.255 56.048 -0.029 0.000 1.178 50 H CB 0.125 29.871 29.762 -0.027 0.000 1.373 50 H HN 0.678 nan 8.280 nan 0.000 0.588 51 G N 0.909 109.771 108.800 0.104 0.000 2.728 51 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.294 51 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.294 51 G C -1.267 173.691 174.900 0.097 0.000 1.342 51 G CA -0.149 44.987 45.100 0.060 0.000 0.866 51 G HN 0.392 nan 8.290 nan 0.000 0.534 52 D N 0.260 120.683 120.400 0.039 0.000 2.177 52 D HA 0.547 5.186 4.640 -0.001 0.000 0.247 52 D C 1.018 177.279 176.300 -0.065 0.000 1.063 52 D CA -0.266 53.739 54.000 0.009 0.000 0.867 52 D CB 1.250 42.056 40.800 0.009 0.000 1.168 52 D HN 0.519 nan 8.370 nan 0.000 0.445 53 L N 0.987 122.103 121.223 -0.177 0.000 2.439 53 L HA 0.393 4.732 4.340 -0.001 0.000 0.269 53 L C 0.633 177.143 176.870 -0.601 0.000 1.179 53 L CA -0.609 53.986 54.840 -0.409 0.000 0.828 53 L CB 0.559 42.243 42.059 -0.626 0.000 1.106 53 L HN 0.315 nan 8.230 nan 0.000 0.467 54 A N 3.264 125.796 122.820 -0.480 0.000 2.249 54 A HA 0.623 4.942 4.320 -0.001 0.000 0.314 54 A C -0.869 176.486 177.584 -0.381 0.000 1.290 54 A CA -0.394 51.443 52.037 -0.333 0.000 0.893 54 A CB -0.073 18.840 19.000 -0.145 0.000 1.165 54 A HN 0.437 nan 8.150 nan 0.000 0.530 55 F N 2.694 122.676 119.950 0.052 0.000 2.411 55 F HA 0.381 4.907 4.527 -0.001 0.000 0.355 55 F C 0.709 176.542 175.800 0.054 0.000 1.117 55 F CA -0.741 57.288 58.000 0.047 0.000 1.139 55 F CB 1.425 40.497 39.000 0.121 0.000 1.120 55 F HN 0.439 nan 8.300 nan 0.000 0.493 56 V N 0.448 120.475 119.914 0.189 0.000 2.508 56 V HA 0.205 4.324 4.120 -0.001 0.000 0.281 56 V C 0.128 176.303 176.094 0.135 0.000 1.041 56 V CA -0.736 61.634 62.300 0.117 0.000 1.016 56 V CB 0.654 32.512 31.823 0.058 0.000 0.984 56 V HN 0.565 nan 8.190 nan 0.000 0.478 57 D N 3.502 123.973 120.400 0.118 0.000 2.317 57 D HA 0.254 4.893 4.640 -0.001 0.000 0.252 57 D C -0.235 176.110 176.300 0.075 0.000 1.174 57 D CA -0.023 54.044 54.000 0.110 0.000 0.866 57 D CB 1.893 42.749 40.800 0.094 0.000 1.127 57 D HN 0.525 nan 8.370 nan 0.000 0.467 58 V N 7.216 127.174 119.914 0.073 0.000 2.397 58 V HA 0.117 4.237 4.120 -0.001 0.000 0.262 58 V C -1.549 174.576 176.094 0.051 0.000 1.047 58 V CA -1.098 61.234 62.300 0.052 0.000 1.003 58 V CB 0.541 32.391 31.823 0.045 0.000 1.037 58 V HN 0.441 nan 8.190 nan 0.000 0.480 59 P HA 0.122 nan 4.420 nan 0.000 0.271 59 P C 0.181 177.505 177.300 0.041 0.000 1.218 59 P CA -0.141 62.983 63.100 0.040 0.000 0.780 59 P CB 0.395 32.115 31.700 0.033 0.000 0.901 60 N N 0.189 118.914 118.700 0.041 0.000 2.740 60 N HA -0.175 4.564 4.740 -0.001 0.000 0.248 60 N C -0.512 175.031 175.510 0.055 0.000 1.062 60 N CA 0.733 53.809 53.050 0.044 0.000 0.704 60 N CB -1.788 36.723 38.487 0.040 0.000 0.968 60 N HN 0.471 nan 8.380 nan 0.000 0.547 61 D N 0.177 120.614 120.400 0.061 0.000 2.551 61 D HA 0.146 4.785 4.640 -0.001 0.000 0.223 61 D C -0.526 175.827 176.300 0.089 0.000 1.144 61 D CA 0.096 54.143 54.000 0.078 0.000 1.025 61 D CB -0.249 40.600 40.800 0.081 0.000 1.085 61 D HN 0.228 nan 8.370 nan 0.000 0.506 62 S N 3.770 119.525 115.700 0.092 0.000 2.562 62 S HA 0.225 4.695 4.470 -0.001 0.000 0.281 62 S C -2.057 172.623 174.600 0.133 0.000 1.333 62 S CA -1.106 57.152 58.200 0.097 0.000 1.052 62 S CB 0.814 64.068 63.200 0.089 0.000 0.884 62 S HN 0.426 nan 8.310 nan 0.000 0.506 63 P HA 0.089 nan 4.420 nan 0.000 0.268 63 P C -0.789 176.633 177.300 0.204 0.000 1.205 63 P CA -0.273 62.921 63.100 0.157 0.000 0.771 63 P CB 0.244 32.007 31.700 0.105 0.000 0.858 64 F N 4.313 124.322 119.950 0.097 0.000 2.406 64 F HA 0.142 4.668 4.527 -0.001 0.000 0.358 64 F C 1.325 177.173 175.800 0.079 0.000 1.161 64 F CA 0.366 58.423 58.000 0.096 0.000 1.185 64 F CB -0.168 38.912 39.000 0.134 0.000 1.421 64 F HN 0.543 nan 8.300 nan 0.000 0.576 65 Q N 2.224 121.864 119.800 -0.267 0.000 1.684 65 Q HA -0.353 3.986 4.340 -0.001 0.000 0.314 65 Q C 1.076 177.039 176.000 -0.062 0.000 1.179 65 Q CA 2.155 57.813 55.803 -0.241 0.000 0.952 65 Q CB -1.454 27.065 28.738 -0.365 0.000 2.325 65 Q HN 0.652 nan 8.270 nan 0.000 0.624 66 I N 0.738 121.301 120.570 -0.011 0.000 2.927 66 I HA 0.029 4.198 4.170 -0.001 0.000 0.268 66 I C 0.669 176.842 176.117 0.093 0.000 1.153 66 I CA 0.209 61.530 61.300 0.035 0.000 1.459 66 I CB 0.628 38.643 38.000 0.026 0.000 1.149 66 I HN 0.111 nan 8.210 nan 0.000 0.443 67 V N 3.782 123.791 119.914 0.158 0.000 2.539 67 V HA -0.134 3.985 4.120 -0.001 0.000 0.300 67 V C 0.267 176.484 176.094 0.205 0.000 1.019 67 V CA 0.685 63.113 62.300 0.214 0.000 1.160 67 V CB -0.775 31.246 31.823 0.330 0.000 0.901 67 V HN 0.263 nan 8.190 nan 0.000 0.481 68 K N 4.395 124.894 120.400 0.165 0.000 2.110 68 K HA 0.376 4.696 4.320 -0.001 0.000 0.263 68 K C 0.659 177.357 176.600 0.164 0.000 0.975 68 K CA -0.747 55.625 56.287 0.142 0.000 0.895 68 K CB 0.507 33.065 32.500 0.095 0.000 1.060 68 K HN 0.677 nan 8.250 nan 0.000 0.448 69 N N 1.250 120.037 118.700 0.146 0.000 2.708 69 N HA -0.151 4.588 4.740 -0.001 0.000 0.251 69 N C -1.865 173.770 175.510 0.208 0.000 1.017 69 N CA 0.485 53.626 53.050 0.152 0.000 0.742 69 N CB -0.983 37.579 38.487 0.124 0.000 0.943 69 N HN 0.571 nan 8.380 nan 0.000 0.539 70 P HA -0.206 nan 4.420 nan 0.000 0.214 70 P C 1.330 178.740 177.300 0.184 0.000 1.163 70 P CA 1.440 64.748 63.100 0.346 0.000 0.889 70 P CB 0.100 32.000 31.700 0.333 0.000 0.790 71 R N -0.098 120.456 120.500 0.091 0.000 2.075 71 R HA -0.025 4.315 4.340 -0.001 0.000 0.232 71 R C 2.787 179.064 176.300 -0.037 0.000 1.126 71 R CA 1.597 57.687 56.100 -0.016 0.000 0.963 71 R CB -0.989 29.325 30.300 0.024 0.000 0.858 71 R HN 0.195 nan 8.270 nan 0.000 0.435 72 S N 0.540 116.274 115.700 0.057 0.000 2.359 72 S HA -0.115 4.354 4.470 -0.001 0.000 0.224 72 S C 2.144 176.782 174.600 0.063 0.000 1.035 72 S CA 1.390 59.652 58.200 0.104 0.000 1.018 72 S CB -0.181 63.135 63.200 0.195 0.000 0.876 72 S HN 0.077 nan 8.310 nan 0.000 0.448 73 V N 1.495 121.490 119.914 0.135 0.000 2.358 73 V HA -0.100 4.020 4.120 -0.001 0.000 0.246 73 V C 2.617 178.562 176.094 -0.247 0.000 1.047 73 V CA 1.854 64.186 62.300 0.052 0.000 1.035 73 V CB -1.458 30.567 31.823 0.336 0.000 0.658 73 V HN 0.585 nan 8.190 nan 0.000 0.452 74 G N -0.134 108.339 108.800 -0.545 0.000 2.418 74 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.217 74 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.217 74 G C 1.613 176.302 174.900 -0.351 0.000 1.158 74 G CA 1.191 45.677 45.100 -1.023 0.000 0.771 74 G HN 0.448 nan 8.290 nan 0.000 0.545 75 K N 1.226 121.448 120.400 -0.298 0.000 2.031 75 K HA 0.218 4.537 4.320 -0.001 0.000 0.205 75 K C 2.681 179.119 176.600 -0.270 0.000 1.049 75 K CA 1.440 57.577 56.287 -0.250 0.000 0.939 75 K CB -0.794 31.620 32.500 -0.143 0.000 0.717 75 K HN 0.142 nan 8.250 nan 0.000 0.438 76 A N 1.089 123.695 122.820 -0.358 0.000 1.940 76 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 76 A C 1.971 179.324 177.584 -0.385 0.000 1.176 76 A CA 1.839 53.562 52.037 -0.523 0.000 0.631 76 A CB -0.630 17.424 19.000 -1.577 0.000 0.814 76 A HN 0.419 nan 8.150 nan 0.000 0.446 77 N N -0.643 117.864 118.700 -0.321 0.000 2.270 77 N HA -0.133 4.606 4.740 -0.001 0.000 0.181 77 N C 1.794 177.185 175.510 -0.198 0.000 1.016 77 N CA 1.336 54.352 53.050 -0.057 0.000 0.870 77 N CB -0.197 38.437 38.487 0.246 0.000 0.979 77 N HN 0.796 nan 8.380 nan 0.000 0.431 78 E N 1.182 120.991 120.200 -0.652 0.000 2.110 78 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 78 E C 1.923 178.091 176.600 -0.719 0.000 0.988 78 E CA 0.951 56.438 56.400 -1.522 0.000 0.804 78 E CB 0.053 28.822 29.700 -1.551 0.000 0.745 78 E HN 0.334 nan 8.360 nan 0.000 0.458 79 Q N 0.193 119.768 119.800 -0.375 0.000 2.079 79 Q HA -0.157 4.183 4.340 -0.001 0.000 0.200 79 Q C 2.275 178.210 176.000 -0.107 0.000 0.974 79 Q CA 1.154 56.847 55.803 -0.183 0.000 0.840 79 Q CB -0.077 28.634 28.738 -0.046 0.000 0.898 79 Q HN 0.374 nan 8.270 nan 0.000 0.430 80 L N 0.084 121.288 121.223 -0.030 0.000 2.456 80 L HA 0.063 4.402 4.340 -0.001 0.000 0.224 80 L C 1.559 178.433 176.870 0.006 0.000 1.148 80 L CA 1.655 56.513 54.840 0.031 0.000 0.825 80 L CB -0.170 41.953 42.059 0.106 0.000 0.937 80 L HN 0.233 nan 8.230 nan 0.000 0.450 81 A N -1.764 121.032 122.820 -0.040 0.000 2.390 81 A HA 0.563 4.882 4.320 -0.001 0.000 0.232 81 A C 2.134 179.714 177.584 -0.007 0.000 1.233 81 A CA 0.555 52.616 52.037 0.041 0.000 0.907 81 A CB -0.328 18.776 19.000 0.173 0.000 0.967 81 A HN 0.417 nan 8.150 nan 0.000 0.512 82 A N -0.341 122.428 122.820 -0.085 0.000 1.878 82 A HA 0.173 4.492 4.320 -0.001 0.000 0.213 82 A C 2.006 179.561 177.584 -0.049 0.000 1.192 82 A CA 1.433 53.424 52.037 -0.077 0.000 0.619 82 A CB -0.722 18.206 19.000 -0.120 0.000 0.837 82 A HN 0.278 nan 8.150 nan 0.000 0.446 83 V N -0.031 119.842 119.914 -0.068 0.000 2.295 83 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 83 V C 2.583 178.630 176.094 -0.078 0.000 1.049 83 V CA 2.103 64.345 62.300 -0.098 0.000 1.024 83 V CB -0.873 30.832 31.823 -0.196 0.000 0.648 83 V HN 0.341 nan 8.190 nan 0.000 0.447 84 V N 0.378 120.267 119.914 -0.040 0.000 2.295 84 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 84 V C 2.725 178.831 176.094 0.019 0.000 1.049 84 V CA 2.010 64.309 62.300 -0.002 0.000 1.024 84 V CB -1.205 30.655 31.823 0.061 0.000 0.648 84 V HN 0.567 nan 8.190 nan 0.000 0.447 85 A N -0.438 122.403 122.820 0.036 0.000 2.024 85 A HA -0.268 4.051 4.320 -0.001 0.000 0.220 85 A C 2.151 179.745 177.584 0.016 0.000 1.164 85 A CA 2.147 54.209 52.037 0.043 0.000 0.643 85 A CB -0.423 18.605 19.000 0.046 0.000 0.806 85 A HN 0.579 nan 8.150 nan 0.000 0.451 86 E N -0.172 120.030 120.200 0.003 0.000 2.033 86 E HA -0.112 4.238 4.350 -0.001 0.000 0.189 86 E C 2.297 178.899 176.600 0.005 0.000 0.979 86 E CA 2.078 58.479 56.400 0.002 0.000 0.802 86 E CB -0.492 29.209 29.700 0.003 0.000 0.763 86 E HN 0.653 nan 8.360 nan 0.000 0.449 87 T N -1.214 113.339 114.554 -0.001 0.000 2.821 87 T HA -0.131 4.218 4.350 -0.001 0.000 0.267 87 T C 1.760 176.461 174.700 0.002 0.000 1.046 87 T CA 0.944 63.045 62.100 0.001 0.000 1.139 87 T CB -0.214 68.645 68.868 -0.014 0.000 0.871 87 T HN 0.021 nan 8.240 nan 0.000 0.454 88 Q N 0.985 120.787 119.800 0.003 0.000 2.167 88 Q HA -0.021 4.318 4.340 -0.001 0.000 0.202 88 Q C 2.345 178.354 176.000 0.014 0.000 0.970 88 Q CA 1.173 56.991 55.803 0.025 0.000 0.855 88 Q CB -0.346 28.422 28.738 0.049 0.000 0.911 88 Q HN 0.643 nan 8.270 nan 0.000 0.438 89 K N 0.835 121.231 120.400 -0.006 0.000 2.147 89 K HA -0.098 4.221 4.320 -0.001 0.000 0.205 89 K C 0.904 177.503 176.600 -0.001 0.000 1.049 89 K CA 0.865 57.141 56.287 -0.017 0.000 0.936 89 K CB 0.145 32.638 32.500 -0.012 0.000 0.722 89 K HN 0.139 nan 8.250 nan 0.000 0.446 90 N N 0.335 119.040 118.700 0.008 0.000 2.383 90 N HA 0.001 4.741 4.740 -0.001 0.000 0.192 90 N C 0.412 175.934 175.510 0.020 0.000 1.141 90 N CA 0.915 53.973 53.050 0.012 0.000 0.851 90 N CB 0.665 39.159 38.487 0.011 0.000 0.976 90 N HN 0.414 nan 8.380 nan 0.000 0.465 91 G N 1.610 110.430 108.800 0.034 0.000 2.246 91 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.273 91 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.273 91 G C 0.308 175.229 174.900 0.036 0.000 1.055 91 G CA 0.968 46.102 45.100 0.058 0.000 0.851 91 G HN 0.504 nan 8.290 nan 0.000 0.500 92 T N -2.115 112.448 114.554 0.015 0.000 2.952 92 T HA 0.753 5.103 4.350 -0.001 0.000 0.286 92 T C 0.400 175.077 174.700 -0.039 0.000 1.024 92 T CA -1.076 61.011 62.100 -0.022 0.000 1.029 92 T CB 2.070 70.921 68.868 -0.029 0.000 1.094 92 T HN 0.475 nan 8.240 nan 0.000 0.515 93 I N 3.018 123.539 120.570 -0.081 0.000 2.342 93 I HA 0.266 4.435 4.170 -0.001 0.000 0.291 93 I C 0.814 176.893 176.117 -0.062 0.000 1.010 93 I CA -0.586 60.672 61.300 -0.069 0.000 1.308 93 I CB 1.392 39.362 38.000 -0.049 0.000 1.400 93 I HN 0.853 nan 8.210 nan 0.000 0.488 94 S N 6.147 121.809 115.700 -0.063 0.000 2.513 94 S HA 0.585 5.054 4.470 -0.001 0.000 0.276 94 S C -0.494 174.115 174.600 0.015 0.000 1.254 94 S CA -0.702 57.476 58.200 -0.037 0.000 1.053 94 S CB 1.559 64.732 63.200 -0.045 0.000 0.958 94 S HN 0.330 nan 8.310 nan 0.000 0.491 95 V N 4.000 123.930 119.914 0.027 0.000 2.409 95 V HA 0.352 4.471 4.120 -0.001 0.000 0.290 95 V C -0.484 175.644 176.094 0.056 0.000 1.017 95 V CA -0.735 61.607 62.300 0.069 0.000 0.841 95 V CB 1.523 33.398 31.823 0.088 0.000 1.003 95 V HN 0.860 nan 8.190 nan 0.000 0.426 96 V N 6.706 126.664 119.914 0.074 0.000 2.383 96 V HA 0.423 4.542 4.120 -0.001 0.000 0.275 96 V C 0.001 176.146 176.094 0.086 0.000 1.036 96 V CA -0.409 61.943 62.300 0.087 0.000 0.889 96 V CB 1.565 33.463 31.823 0.125 0.000 0.985 96 V HN 0.627 nan 8.190 nan 0.000 0.459 97 L N 5.187 126.461 121.223 0.085 0.000 2.257 97 L HA 0.568 4.907 4.340 -0.001 0.000 0.290 97 L C 0.974 177.907 176.870 0.105 0.000 1.044 97 L CA -0.239 54.648 54.840 0.079 0.000 0.810 97 L CB 1.057 43.157 42.059 0.068 0.000 1.193 97 L HN 0.733 nan 8.230 nan 0.000 0.425 98 G N 1.974 110.831 108.800 0.095 0.000 2.467 98 G HA2 0.416 4.375 3.960 -0.001 0.000 0.257 98 G HA3 0.416 4.375 3.960 -0.001 0.000 0.257 98 G C 0.718 175.687 174.900 0.115 0.000 1.227 98 G CA 0.113 45.285 45.100 0.119 0.000 0.835 98 G HN 0.759 nan 8.290 nan 0.000 0.556 99 G N 1.466 110.354 108.800 0.147 0.000 1.994 99 G HA2 0.045 4.005 3.960 -0.001 0.000 0.975 99 G HA3 0.045 4.005 3.960 -0.001 0.000 0.975 99 G C 0.409 175.393 174.900 0.140 0.000 1.199 99 G CA 0.728 45.911 45.100 0.139 0.000 1.368 99 G HN 1.028 nan 8.290 nan 0.000 0.737 100 D N -3.259 117.237 120.400 0.161 0.000 2.344 100 D HA 0.095 4.734 4.640 -0.001 0.000 0.244 100 D C 0.992 177.474 176.300 0.304 0.000 1.134 100 D CA -0.245 53.879 54.000 0.207 0.000 0.930 100 D CB 0.389 41.290 40.800 0.168 0.000 1.175 100 D HN 0.533 nan 8.370 nan 0.000 0.437 101 H N -0.412 118.805 119.070 0.245 0.000 2.566 101 H HA -0.111 4.444 4.556 -0.001 0.000 0.285 101 H C 1.360 176.850 175.328 0.269 0.000 1.041 101 H CA 0.546 56.734 56.048 0.233 0.000 1.207 101 H CB 0.377 30.291 29.762 0.252 0.000 1.353 101 H HN 0.520 nan 8.280 nan 0.000 0.604 102 S N -0.450 115.483 115.700 0.388 0.000 2.481 102 S HA -0.101 4.368 4.470 -0.001 0.000 0.231 102 S C 1.821 176.555 174.600 0.223 0.000 0.996 102 S CA 0.382 58.749 58.200 0.278 0.000 0.942 102 S CB 0.001 63.371 63.200 0.284 0.000 0.768 102 S HN 0.309 nan 8.310 nan 0.000 0.520 103 M N 1.556 121.300 119.600 0.239 0.000 2.686 103 M HA 0.287 4.766 4.480 -0.001 0.000 0.246 103 M C 2.204 178.633 176.300 0.215 0.000 1.096 103 M CA 0.504 55.901 55.300 0.161 0.000 1.076 103 M CB -1.730 30.957 32.600 0.146 0.000 1.504 103 M HN 0.555 nan 8.290 nan 0.000 0.524 104 A N 0.596 123.586 122.820 0.283 0.000 2.015 104 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 104 A C 2.221 179.944 177.584 0.232 0.000 1.163 104 A CA 0.908 53.125 52.037 0.300 0.000 0.646 104 A CB -0.600 18.608 19.000 0.347 0.000 0.806 104 A HN 0.441 nan 8.150 nan 0.000 0.448 105 I N -0.287 120.400 120.570 0.195 0.000 2.091 105 I HA -0.263 3.906 4.170 -0.001 0.000 0.239 105 I C 2.650 178.894 176.117 0.212 0.000 1.061 105 I CA 1.545 62.936 61.300 0.152 0.000 1.317 105 I CB -0.619 37.443 38.000 0.103 0.000 1.031 105 I HN 0.397 nan 8.210 nan 0.000 0.401 106 G N -0.996 107.969 108.800 0.274 0.000 2.511 106 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 106 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 106 G C 1.725 176.762 174.900 0.227 0.000 1.133 106 G CA 0.833 46.137 45.100 0.339 0.000 0.792 106 G HN 0.388 nan 8.290 nan 0.000 0.539 107 S N 0.130 115.949 115.700 0.199 0.000 2.357 107 S HA 0.027 4.496 4.470 -0.001 0.000 0.221 107 S C 2.327 177.023 174.600 0.161 0.000 1.031 107 S CA 0.689 59.014 58.200 0.209 0.000 0.982 107 S CB -0.211 63.155 63.200 0.276 0.000 0.853 107 S HN 0.329 nan 8.310 nan 0.000 0.458 108 I N 0.945 121.534 120.570 0.031 0.000 2.500 108 I HA -0.051 4.118 4.170 -0.001 0.000 0.252 108 I C 2.529 178.662 176.117 0.026 0.000 1.142 108 I CA 0.607 61.815 61.300 -0.152 0.000 1.451 108 I CB -0.396 37.485 38.000 -0.198 0.000 1.093 108 I HN 0.275 nan 8.210 nan 0.000 0.430 109 S N 1.087 116.854 115.700 0.112 0.000 2.348 109 S HA -0.130 4.339 4.470 -0.001 0.000 0.221 109 S C 2.174 176.883 174.600 0.181 0.000 1.033 109 S CA 1.594 59.885 58.200 0.152 0.000 1.010 109 S CB -0.780 62.573 63.200 0.256 0.000 0.891 109 S HN 0.611 nan 8.310 nan 0.000 0.442 110 G N 0.442 109.366 108.800 0.206 0.000 2.440 110 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.218 110 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.218 110 G C 1.158 176.177 174.900 0.198 0.000 1.154 110 G CA 1.210 46.413 45.100 0.172 0.000 0.767 110 G HN 0.683 nan 8.290 nan 0.000 0.552 111 H N 0.581 119.710 119.070 0.099 0.000 2.352 111 H HA 0.000 4.555 4.556 -0.001 0.000 0.299 111 H C 2.793 178.194 175.328 0.121 0.000 1.097 111 H CA 0.953 57.081 56.048 0.133 0.000 1.311 111 H CB 0.078 29.939 29.762 0.165 0.000 1.377 111 H HN 0.357 nan 8.280 nan 0.000 0.504 112 A N 1.016 123.911 122.820 0.124 0.000 2.015 112 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 112 A C 2.380 180.002 177.584 0.064 0.000 1.163 112 A CA 1.113 53.171 52.037 0.036 0.000 0.646 112 A CB -0.397 18.604 19.000 0.001 0.000 0.806 112 A HN 0.449 nan 8.150 nan 0.000 0.448 113 R N -0.761 119.790 120.500 0.085 0.000 2.105 113 R HA -0.103 4.236 4.340 -0.001 0.000 0.239 113 R C 1.866 178.176 176.300 0.017 0.000 1.135 113 R CA 1.658 57.793 56.100 0.058 0.000 0.967 113 R CB -0.364 29.979 30.300 0.072 0.000 0.861 113 R HN 0.433 nan 8.270 nan 0.000 0.442 114 V N -0.959 118.958 119.914 0.005 0.000 2.599 114 V HA -0.081 4.038 4.120 -0.001 0.000 0.245 114 V C 0.185 176.107 176.094 -0.287 0.000 1.046 114 V CA 1.155 63.365 62.300 -0.149 0.000 1.065 114 V CB -0.243 31.459 31.823 -0.201 0.000 0.703 114 V HN 0.303 nan 8.190 nan 0.000 0.464 115 H N 0.804 119.939 119.070 0.109 0.000 2.541 115 H HA 0.262 4.818 4.556 -0.001 0.000 0.246 115 H C -1.830 173.493 175.328 -0.008 0.000 1.341 115 H CA -1.566 54.517 56.048 0.059 0.000 1.469 115 H CB 1.187 31.007 29.762 0.096 0.000 1.472 115 H HN 0.132 nan 8.280 nan 0.000 0.503 116 P HA -0.153 nan 4.420 nan 0.000 0.225 116 P C 0.456 177.766 177.300 0.017 0.000 1.148 116 P CA 1.061 64.179 63.100 0.031 0.000 0.779 116 P CB 0.501 32.214 31.700 0.022 0.000 0.780 117 D N -0.224 120.197 120.400 0.035 0.000 2.358 117 D HA 0.058 4.697 4.640 -0.001 0.000 0.224 117 D C 0.789 177.085 176.300 -0.007 0.000 1.123 117 D CA -0.434 53.573 54.000 0.011 0.000 0.833 117 D CB -0.784 40.027 40.800 0.019 0.000 0.946 117 D HN 0.105 nan 8.370 nan 0.000 0.505 118 L N 0.496 121.702 121.223 -0.029 0.000 2.464 118 L HA 0.434 4.773 4.340 -0.001 0.000 0.264 118 L C 0.292 177.138 176.870 -0.040 0.000 1.199 118 L CA -1.587 53.213 54.840 -0.067 0.000 0.818 118 L CB 0.214 42.147 42.059 -0.210 0.000 1.102 118 L HN 0.199 nan 8.230 nan 0.000 0.473 119 C N -0.027 119.271 119.300 -0.004 0.000 2.779 119 C HA 0.960 5.419 4.460 -0.001 0.000 0.314 119 C C -0.055 174.983 174.990 0.080 0.000 1.231 119 C CA -0.874 58.160 59.018 0.027 0.000 1.652 119 C CB 1.055 28.819 27.740 0.039 0.000 2.198 119 C HN 0.809 nan 8.230 nan 0.000 0.483 120 V N 2.201 122.167 119.914 0.087 0.000 2.628 120 V HA 0.572 4.691 4.120 -0.001 0.000 0.306 120 V C -0.187 175.986 176.094 0.131 0.000 1.045 120 V CA -0.447 61.944 62.300 0.151 0.000 0.905 120 V CB 1.682 33.602 31.823 0.163 0.000 0.997 120 V HN 0.847 nan 8.190 nan 0.000 0.436 121 I N 3.486 124.157 120.570 0.168 0.000 2.411 121 I HA 0.300 4.469 4.170 -0.001 0.000 0.284 121 I C -1.050 175.170 176.117 0.173 0.000 1.012 121 I CA -0.209 61.166 61.300 0.125 0.000 1.119 121 I CB 1.483 39.541 38.000 0.096 0.000 1.261 121 I HN 0.663 nan 8.210 nan 0.000 0.448 122 W N 8.278 129.528 121.300 -0.082 0.000 2.278 122 W HA 0.503 5.162 4.660 -0.001 0.000 0.317 122 W C -1.466 175.037 176.519 -0.026 0.000 1.030 122 W CA -0.483 56.841 57.345 -0.035 0.000 1.334 122 W CB 1.511 30.893 29.460 -0.130 0.000 1.215 122 W HN 0.098 nan 8.180 nan 0.000 0.405 123 V N 7.074 126.874 119.914 -0.190 0.000 2.439 123 V HA 0.401 4.520 4.120 -0.001 0.000 0.282 123 V C 0.031 175.972 176.094 -0.254 0.000 1.039 123 V CA 0.159 62.247 62.300 -0.353 0.000 0.913 123 V CB 1.380 32.571 31.823 -1.053 0.000 0.983 123 V HN 0.542 nan 8.190 nan 0.000 0.460 124 D N 2.749 123.146 120.400 -0.004 0.000 2.890 124 D HA 0.396 5.035 4.640 -0.001 0.000 0.306 124 D C 0.042 176.363 176.300 0.036 0.000 1.280 124 D CA 0.155 54.209 54.000 0.091 0.000 0.742 124 D CB 1.860 42.897 40.800 0.395 0.000 1.266 124 D HN 0.459 nan 8.370 nan 0.000 0.433 125 A N 0.003 122.732 122.820 -0.151 0.000 2.288 125 A HA 0.307 4.626 4.320 -0.001 0.000 0.216 125 A C 0.104 177.454 177.584 -0.390 0.000 1.199 125 A CA 0.603 52.462 52.037 -0.297 0.000 0.891 125 A CB -0.156 18.589 19.000 -0.424 0.000 0.923 125 A HN 0.484 nan 8.150 nan 0.000 0.500 126 H N -2.262 116.893 119.070 0.141 0.000 2.737 126 H HA 0.482 5.037 4.556 -0.001 0.000 0.358 126 H C 1.254 176.601 175.328 0.031 0.000 1.187 126 H CA -0.088 56.002 56.048 0.070 0.000 1.221 126 H CB 1.326 31.136 29.762 0.079 0.000 1.799 126 H HN 0.096 nan 8.280 nan 0.000 0.568 127 T N -2.175 112.355 114.554 -0.041 0.000 2.953 127 T HA 0.041 4.390 4.350 -0.001 0.000 0.247 127 T C 0.439 175.026 174.700 -0.188 0.000 1.029 127 T CA 0.315 62.180 62.100 -0.391 0.000 1.144 127 T CB -0.284 68.240 68.868 -0.573 0.000 0.870 127 T HN 0.803 nan 8.240 nan 0.000 0.446 128 N N 0.635 119.276 118.700 -0.097 0.000 2.746 128 N HA -0.132 4.607 4.740 -0.001 0.000 0.250 128 N C -0.417 174.987 175.510 -0.176 0.000 1.055 128 N CA 0.424 53.417 53.050 -0.094 0.000 0.699 128 N CB -1.184 37.327 38.487 0.040 0.000 0.919 128 N HN 0.536 nan 8.380 nan 0.000 0.548 129 I N -0.585 119.878 120.570 -0.178 0.000 3.621 129 I HA 0.132 4.302 4.170 -0.001 0.000 0.325 129 I C -0.272 175.731 176.117 -0.190 0.000 1.554 129 I CA -0.235 60.949 61.300 -0.194 0.000 1.053 129 I CB 0.178 38.063 38.000 -0.192 0.000 1.302 129 I HN 0.165 nan 8.210 nan 0.000 0.518 130 N N 1.953 120.555 118.700 -0.162 0.000 2.513 130 N HA 0.152 4.891 4.740 -0.001 0.000 0.268 130 N C 0.103 175.466 175.510 -0.246 0.000 1.180 130 N CA 0.390 53.345 53.050 -0.159 0.000 0.948 130 N CB 1.183 39.604 38.487 -0.109 0.000 1.083 130 N HN 0.269 nan 8.380 nan 0.000 0.455 131 T N -0.716 113.656 114.554 -0.303 0.000 2.927 131 T HA 0.360 4.710 4.350 -0.001 0.000 0.281 131 T C -1.844 172.659 174.700 -0.328 0.000 0.998 131 T CA -1.781 59.995 62.100 -0.539 0.000 1.019 131 T CB 1.752 70.285 68.868 -0.557 0.000 1.061 131 T HN 0.143 nan 8.240 nan 0.000 0.518 132 P HA -0.021 nan 4.420 nan 0.000 0.220 132 P C 1.227 178.528 177.300 0.001 0.000 1.144 132 P CA 0.939 64.017 63.100 -0.036 0.000 0.800 132 P CB -0.068 31.717 31.700 0.142 0.000 0.772 133 L N -1.940 119.261 121.223 -0.036 0.000 2.375 133 L HA 0.028 4.367 4.340 -0.001 0.000 0.215 133 L C 2.038 178.882 176.870 -0.044 0.000 1.108 133 L CA 1.581 56.410 54.840 -0.019 0.000 0.830 133 L CB -0.964 41.095 42.059 -0.001 0.000 0.959 133 L HN 0.102 nan 8.230 nan 0.000 0.457 134 T N -4.684 109.827 114.554 -0.071 0.000 3.040 134 T HA 0.049 4.398 4.350 -0.001 0.000 0.250 134 T C 0.895 175.563 174.700 -0.054 0.000 1.058 134 T CA -0.110 61.950 62.100 -0.066 0.000 0.988 134 T CB -0.480 68.342 68.868 -0.077 0.000 0.993 134 T HN 0.166 nan 8.240 nan 0.000 0.519 135 T N 1.380 115.906 114.554 -0.047 0.000 2.930 135 T HA 0.308 4.657 4.350 -0.001 0.000 0.306 135 T C 1.006 175.698 174.700 -0.013 0.000 1.045 135 T CA -0.486 61.598 62.100 -0.026 0.000 1.134 135 T CB 1.314 70.180 68.868 -0.004 0.000 0.961 135 T HN 0.112 nan 8.240 nan 0.000 0.545 136 S N 1.174 116.869 115.700 -0.009 0.000 2.503 136 S HA 0.146 4.615 4.470 -0.001 0.000 0.217 136 S C 1.055 175.660 174.600 0.008 0.000 0.999 136 S CA -0.136 58.061 58.200 -0.005 0.000 0.914 136 S CB 0.022 63.218 63.200 -0.007 0.000 0.782 136 S HN 0.953 nan 8.310 nan 0.000 0.520 137 S N -0.173 115.539 115.700 0.020 0.000 2.568 137 S HA 0.669 5.138 4.470 -0.001 0.000 0.293 137 S C 0.643 175.275 174.600 0.053 0.000 1.089 137 S CA -0.512 57.710 58.200 0.037 0.000 0.945 137 S CB 1.591 64.821 63.200 0.050 0.000 1.077 137 S HN 0.126 nan 8.310 nan 0.000 0.485 138 G N 0.960 109.798 108.800 0.065 0.000 3.026 138 G HA2 0.074 4.033 3.960 -0.001 0.000 0.208 138 G HA3 0.074 4.033 3.960 -0.001 0.000 0.208 138 G C 0.020 174.991 174.900 0.118 0.000 1.169 138 G CA -0.479 44.675 45.100 0.090 0.000 0.788 138 G HN 0.685 nan 8.290 nan 0.000 0.533 139 N N 0.878 119.654 118.700 0.127 0.000 2.452 139 N HA 0.085 4.824 4.740 -0.001 0.000 0.266 139 N C 1.194 176.847 175.510 0.237 0.000 1.209 139 N CA -0.040 53.127 53.050 0.194 0.000 0.929 139 N CB 1.810 40.453 38.487 0.259 0.000 1.063 139 N HN 0.054 nan 8.380 nan 0.000 0.472 140 L N 1.779 123.140 121.223 0.229 0.000 2.291 140 L HA -0.123 4.216 4.340 -0.001 0.000 0.214 140 L C 2.033 179.041 176.870 0.231 0.000 1.120 140 L CA 0.752 55.708 54.840 0.193 0.000 0.799 140 L CB -0.400 41.756 42.059 0.162 0.000 0.925 140 L HN 0.727 nan 8.230 nan 0.000 0.446 141 H N -1.895 117.248 119.070 0.120 0.000 2.518 141 H HA -0.060 4.495 4.556 -0.001 0.000 0.292 141 H C 1.666 177.088 175.328 0.156 0.000 1.068 141 H CA 0.836 56.982 56.048 0.163 0.000 1.275 141 H CB -0.188 29.673 29.762 0.165 0.000 1.375 141 H HN 0.204 nan 8.280 nan 0.000 0.563 142 G N -0.205 108.470 108.800 -0.209 0.000 3.523 142 G HA2 0.101 4.060 3.960 -0.001 0.000 0.270 142 G HA3 0.101 4.060 3.960 -0.001 0.000 0.270 142 G C 0.543 175.395 174.900 -0.079 0.000 1.134 142 G CA -0.297 44.653 45.100 -0.249 0.000 0.825 142 G HN 0.513 nan 8.290 nan 0.000 0.534 143 Q N -0.738 119.065 119.800 0.006 0.000 2.113 143 Q HA 0.081 4.420 4.340 -0.001 0.000 0.225 143 Q C -1.408 174.658 176.000 0.111 0.000 0.786 143 Q CA -0.796 55.028 55.803 0.036 0.000 0.989 143 Q CB 1.019 29.834 28.738 0.128 0.000 1.174 143 Q HN 0.200 nan 8.270 nan 0.000 0.470 144 P HA -0.242 nan 4.420 nan 0.000 0.216 144 P C 1.435 178.760 177.300 0.041 0.000 1.167 144 P CA 1.455 64.604 63.100 0.082 0.000 0.914 144 P CB 0.070 31.858 31.700 0.146 0.000 0.793 145 V N -0.387 119.433 119.914 -0.156 0.000 2.594 145 V HA -0.258 3.861 4.120 -0.001 0.000 0.253 145 V C 2.450 178.463 176.094 -0.134 0.000 1.069 145 V CA 1.999 64.157 62.300 -0.236 0.000 1.082 145 V CB -1.894 29.669 31.823 -0.434 0.000 0.680 145 V HN 0.129 nan 8.190 nan 0.000 0.469 146 A N -0.047 122.688 122.820 -0.142 0.000 1.908 146 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 146 A C 1.956 179.396 177.584 -0.240 0.000 1.181 146 A CA 1.874 53.733 52.037 -0.295 0.000 0.627 146 A CB -0.694 17.971 19.000 -0.559 0.000 0.818 146 A HN 0.502 nan 8.150 nan 0.000 0.445 147 F N -0.392 119.461 119.950 -0.161 0.000 2.558 147 F HA 0.085 4.611 4.527 -0.001 0.000 0.298 147 F C 1.877 177.643 175.800 -0.057 0.000 1.119 147 F CA 0.660 58.632 58.000 -0.046 0.000 1.451 147 F CB -0.222 38.694 39.000 -0.140 0.000 1.091 147 F HN 0.100 nan 8.300 nan 0.000 0.563 148 L N -0.957 120.320 121.223 0.090 0.000 2.121 148 L HA 0.053 4.392 4.340 -0.001 0.000 0.200 148 L C 1.018 177.879 176.870 -0.015 0.000 1.077 148 L CA 0.098 54.950 54.840 0.020 0.000 0.766 148 L CB -0.621 41.436 42.059 -0.004 0.000 0.931 148 L HN -0.126 nan 8.230 nan 0.000 0.452 149 L N 0.734 121.932 121.223 -0.042 0.000 2.517 149 L HA -0.161 4.178 4.340 -0.001 0.000 0.294 149 L C 1.406 178.257 176.870 -0.031 0.000 1.264 149 L CA 0.450 55.261 54.840 -0.048 0.000 0.839 149 L CB 0.163 42.181 42.059 -0.067 0.000 1.098 149 L HN 0.205 nan 8.230 nan 0.000 0.525 150 K N 1.038 121.417 120.400 -0.034 0.000 2.166 150 K HA -0.060 4.259 4.320 -0.001 0.000 0.201 150 K C 1.666 178.248 176.600 -0.030 0.000 1.052 150 K CA 0.660 56.929 56.287 -0.030 0.000 0.969 150 K CB 0.115 32.596 32.500 -0.031 0.000 0.761 150 K HN 0.463 nan 8.250 nan 0.000 0.459 151 E N 0.803 120.983 120.200 -0.034 0.000 2.209 151 E HA -0.133 4.216 4.350 -0.001 0.000 0.196 151 E C 0.464 177.050 176.600 -0.023 0.000 0.993 151 E CA 0.783 57.163 56.400 -0.034 0.000 0.819 151 E CB 0.049 29.722 29.700 -0.045 0.000 0.745 151 E HN 0.005 nan 8.360 nan 0.000 0.477 152 L N 0.715 121.931 121.223 -0.012 0.000 2.928 152 L HA 0.174 4.513 4.340 -0.001 0.000 0.236 152 L C -0.077 176.840 176.870 0.079 0.000 1.290 152 L CA -0.057 54.803 54.840 0.033 0.000 1.099 152 L CB -0.419 41.645 42.059 0.009 0.000 1.437 152 L HN -0.174 nan 8.230 nan 0.000 0.493 153 K N -0.064 120.334 120.400 -0.004 0.000 2.248 153 K HA 0.538 4.857 4.320 -0.001 0.000 0.281 153 K C 1.201 177.733 176.600 -0.112 0.000 1.054 153 K CA 0.563 56.807 56.287 -0.072 0.000 0.903 153 K CB 0.644 33.103 32.500 -0.069 0.000 1.077 153 K HN 0.227 nan 8.250 nan 0.000 0.474 154 G N 3.873 112.528 108.800 -0.242 0.000 2.162 154 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.260 154 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.260 154 G C 0.462 175.288 174.900 -0.123 0.000 0.976 154 G CA 0.395 45.367 45.100 -0.213 0.000 0.655 154 G HN 0.607 nan 8.290 nan 0.000 0.533 155 K N -0.499 119.882 120.400 -0.030 0.000 2.417 155 K HA 0.341 4.661 4.320 -0.001 0.000 0.196 155 K C 0.370 177.084 176.600 0.191 0.000 1.023 155 K CA 0.640 56.977 56.287 0.083 0.000 1.122 155 K CB -0.070 32.498 32.500 0.113 0.000 0.850 155 K HN 0.863 nan 8.250 nan 0.000 0.521 156 F N -0.363 119.530 119.950 -0.095 0.000 2.665 156 F HA 0.465 4.991 4.527 -0.001 0.000 0.308 156 F C -2.989 172.779 175.800 -0.052 0.000 1.112 156 F CA -3.181 54.769 58.000 -0.084 0.000 0.972 156 F CB 0.266 39.175 39.000 -0.152 0.000 1.295 156 F HN -0.237 nan 8.300 nan 0.000 0.440 157 P HA 0.044 nan 4.420 nan 0.000 0.266 157 P C -0.692 176.576 177.300 -0.053 0.000 1.193 157 P CA 0.078 63.219 63.100 0.068 0.000 0.770 157 P CB 0.797 32.682 31.700 0.308 0.000 0.836 158 D N 0.828 121.158 120.400 -0.118 0.000 2.424 158 D HA 0.123 4.762 4.640 -0.001 0.000 0.244 158 D C 0.121 176.242 176.300 -0.299 0.000 1.134 158 D CA 0.168 54.059 54.000 -0.182 0.000 0.881 158 D CB 0.883 41.610 40.800 -0.121 0.000 1.191 158 D HN 0.035 nan 8.370 nan 0.000 0.445 159 V N 3.884 123.667 119.914 -0.218 0.000 2.532 159 V HA 0.230 4.349 4.120 -0.001 0.000 0.295 159 V C -2.113 173.937 176.094 -0.074 0.000 1.041 159 V CA -1.860 60.205 62.300 -0.391 0.000 0.926 159 V CB 1.539 33.382 31.823 0.034 0.000 0.992 159 V HN 0.369 nan 8.190 nan 0.000 0.457 160 P HA 0.232 nan 4.420 nan 0.000 0.260 160 P C 0.854 178.178 177.300 0.040 0.000 1.207 160 P CA 1.335 64.423 63.100 -0.019 0.000 0.780 160 P CB 0.206 31.911 31.700 0.008 0.000 0.789 161 G N 2.009 110.807 108.800 -0.003 0.000 2.201 161 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.212 161 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.212 161 G C 0.411 175.170 174.900 -0.235 0.000 0.994 161 G CA -0.489 44.524 45.100 -0.146 0.000 0.644 161 G HN 0.429 nan 8.290 nan 0.000 0.508 162 F N 2.060 122.058 119.950 0.080 0.000 2.654 162 F HA 0.260 4.786 4.527 -0.001 0.000 0.303 162 F C 2.221 177.905 175.800 -0.194 0.000 1.099 162 F CA 0.729 58.675 58.000 -0.090 0.000 1.270 162 F CB 0.784 39.763 39.000 -0.035 0.000 1.024 162 F HN 0.210 nan 8.300 nan 0.000 0.548 163 S N 0.308 116.062 115.700 0.090 0.000 2.469 163 S HA -0.183 4.286 4.470 -0.001 0.000 0.238 163 S C 1.751 176.380 174.600 0.047 0.000 0.998 163 S CA 0.694 58.923 58.200 0.049 0.000 0.957 163 S CB -0.830 62.410 63.200 0.067 0.000 0.764 163 S HN 0.704 nan 8.310 nan 0.000 0.514 164 W N 1.799 123.119 121.300 0.033 0.000 2.678 164 W HA 0.329 4.989 4.660 -0.001 0.000 0.256 164 W C -0.268 176.282 176.519 0.051 0.000 1.280 164 W CA -0.455 56.903 57.345 0.022 0.000 1.345 164 W CB -0.980 28.474 29.460 -0.010 0.000 1.118 164 W HN -0.028 nan 8.180 nan 0.000 0.629 165 V N 3.314 122.710 119.914 -0.863 0.000 2.637 165 V HA 0.135 4.254 4.120 -0.001 0.000 0.296 165 V C 0.269 176.206 176.094 -0.263 0.000 1.046 165 V CA 0.738 62.568 62.300 -0.784 0.000 1.066 165 V CB 0.894 32.293 31.823 -0.707 0.000 0.968 165 V HN -0.005 nan 8.190 nan 0.000 0.483 166 T N 6.548 121.006 114.554 -0.161 0.000 2.864 166 T HA 0.343 4.692 4.350 -0.001 0.000 0.299 166 T C -2.596 172.074 174.700 -0.049 0.000 1.011 166 T CA -1.172 60.889 62.100 -0.066 0.000 0.975 166 T CB 1.504 70.365 68.868 -0.013 0.000 0.962 166 T HN 0.426 nan 8.240 nan 0.000 0.448 167 P HA 0.031 nan 4.420 nan 0.000 0.253 167 P C 0.852 178.138 177.300 -0.024 0.000 1.170 167 P CA -0.108 62.975 63.100 -0.027 0.000 0.806 167 P CB -0.178 31.506 31.700 -0.028 0.000 0.775 168 C N 3.983 123.270 119.300 -0.021 0.000 2.527 168 C HA 0.259 4.718 4.460 -0.001 0.000 0.280 168 C C 1.137 176.111 174.990 -0.026 0.000 1.353 168 C CA -0.204 58.803 59.018 -0.018 0.000 1.749 168 C CB -0.795 26.939 27.740 -0.011 0.000 2.088 168 C HN 0.468 nan 8.230 nan 0.000 0.508 169 I N 1.822 122.371 120.570 -0.034 0.000 2.693 169 I HA 0.667 4.836 4.170 -0.001 0.000 0.303 169 I C -0.231 175.861 176.117 -0.042 0.000 1.025 169 I CA -0.400 60.876 61.300 -0.039 0.000 1.086 169 I CB 1.595 39.567 38.000 -0.046 0.000 1.268 169 I HN 0.321 nan 8.210 nan 0.000 0.440 170 S N 3.494 119.170 115.700 -0.040 0.000 2.745 170 S HA 0.700 5.170 4.470 -0.001 0.000 0.292 170 S C 1.152 175.728 174.600 -0.040 0.000 1.133 170 S CA -0.163 58.013 58.200 -0.039 0.000 0.998 170 S CB 1.463 64.643 63.200 -0.034 0.000 1.087 170 S HN 1.080 nan 8.310 nan 0.000 0.551 171 A N 0.566 123.364 122.820 -0.037 0.000 2.131 171 A HA -0.046 4.273 4.320 -0.001 0.000 0.220 171 A C 1.831 179.426 177.584 0.017 0.000 1.158 171 A CA 1.137 53.158 52.037 -0.027 0.000 0.665 171 A CB -0.608 18.372 19.000 -0.032 0.000 0.795 171 A HN 0.638 nan 8.150 nan 0.000 0.460 172 K N 0.282 120.687 120.400 0.009 0.000 2.418 172 K HA 0.012 4.331 4.320 -0.001 0.000 0.195 172 K C 0.200 176.790 176.600 -0.015 0.000 1.035 172 K CA 0.638 56.934 56.287 0.016 0.000 1.003 172 K CB -0.042 32.427 32.500 -0.052 0.000 0.793 172 K HN 0.511 nan 8.250 nan 0.000 0.494 173 D N 0.127 120.518 120.400 -0.014 0.000 2.340 173 D HA 0.087 4.726 4.640 -0.001 0.000 0.217 173 D C 0.300 176.606 176.300 0.010 0.000 1.081 173 D CA 0.048 54.039 54.000 -0.016 0.000 0.842 173 D CB 0.811 41.593 40.800 -0.031 0.000 0.934 173 D HN 0.148 nan 8.370 nan 0.000 0.511 174 I N 0.463 121.040 120.570 0.012 0.000 2.689 174 I HA 0.331 4.500 4.170 -0.001 0.000 0.299 174 I C -1.577 174.498 176.117 -0.069 0.000 1.059 174 I CA -0.816 60.442 61.300 -0.069 0.000 1.055 174 I CB 2.443 40.309 38.000 -0.223 0.000 1.243 174 I HN -0.403 nan 8.210 nan 0.000 0.425 175 V N 6.656 126.493 119.914 -0.129 0.000 2.686 175 V HA 0.404 4.523 4.120 -0.001 0.000 0.306 175 V C -1.291 174.716 176.094 -0.145 0.000 1.065 175 V CA -0.532 61.690 62.300 -0.130 0.000 0.894 175 V CB 1.831 33.627 31.823 -0.044 0.000 1.004 175 V HN 0.531 nan 8.190 nan 0.000 0.424 176 Y N 4.480 124.793 120.300 0.021 0.000 2.334 176 Y HA 0.735 5.284 4.550 -0.001 0.000 0.328 176 Y C 0.197 176.168 175.900 0.118 0.000 1.130 176 Y CA -0.715 57.451 58.100 0.109 0.000 1.163 176 Y CB 1.646 40.158 38.460 0.086 0.000 1.207 176 Y HN 0.422 nan 8.280 nan 0.000 0.471 177 I N 1.487 122.244 120.570 0.311 0.000 2.548 177 I HA 0.456 4.625 4.170 -0.001 0.000 0.287 177 I C 0.348 176.555 176.117 0.151 0.000 1.103 177 I CA -0.423 61.010 61.300 0.222 0.000 1.049 177 I CB 2.061 40.154 38.000 0.155 0.000 1.232 177 I HN 0.816 nan 8.210 nan 0.000 0.429 178 G N 5.100 113.985 108.800 0.143 0.000 2.184 178 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.206 178 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.206 178 G C 0.166 175.110 174.900 0.074 0.000 0.995 178 G CA -0.684 44.469 45.100 0.089 0.000 0.651 178 G HN 0.459 nan 8.290 nan 0.000 0.511 179 L N 0.209 121.494 121.223 0.104 0.000 2.543 179 L HA 0.303 4.642 4.340 -0.001 0.000 0.285 179 L C 1.734 178.626 176.870 0.036 0.000 1.236 179 L CA 1.453 56.325 54.840 0.053 0.000 0.871 179 L CB 0.294 42.390 42.059 0.062 0.000 1.121 179 L HN 0.617 nan 8.230 nan 0.000 0.501 180 R N -0.041 120.460 120.500 0.002 0.000 2.320 180 R HA 0.107 4.447 4.340 -0.001 0.000 0.218 180 R C -0.692 175.617 176.300 0.015 0.000 0.694 180 R CA -0.329 55.777 56.100 0.011 0.000 0.936 180 R CB 0.163 30.468 30.300 0.008 0.000 1.574 180 R HN 0.545 nan 8.270 nan 0.000 0.463 181 D N 1.514 121.931 120.400 0.028 0.000 2.468 181 D HA 0.269 4.908 4.640 -0.001 0.000 0.272 181 D C -1.369 174.993 176.300 0.102 0.000 1.221 181 D CA -0.284 53.772 54.000 0.094 0.000 0.860 181 D CB 1.673 42.598 40.800 0.209 0.000 1.190 181 D HN 0.079 nan 8.370 nan 0.000 0.509 182 V N 2.545 122.475 119.914 0.026 0.000 2.384 182 V HA 0.369 4.489 4.120 -0.001 0.000 0.287 182 V C 0.343 176.431 176.094 -0.010 0.000 1.020 182 V CA -1.002 61.296 62.300 -0.004 0.000 0.850 182 V CB 1.679 33.479 31.823 -0.038 0.000 0.987 182 V HN 0.307 nan 8.190 nan 0.000 0.436 183 D N 5.796 126.190 120.400 -0.010 0.000 2.378 183 D HA 0.147 4.787 4.640 -0.001 0.000 0.238 183 D C -1.426 174.880 176.300 0.009 0.000 1.180 183 D CA -1.423 52.571 54.000 -0.010 0.000 0.895 183 D CB 1.116 41.903 40.800 -0.022 0.000 1.192 183 D HN 0.247 nan 8.370 nan 0.000 0.438 184 P HA -0.107 nan 4.420 nan 0.000 0.215 184 P C 1.385 178.731 177.300 0.076 0.000 1.157 184 P CA 1.562 64.688 63.100 0.042 0.000 0.868 184 P CB 0.143 31.848 31.700 0.008 0.000 0.788 185 G N 0.045 108.860 108.800 0.025 0.000 2.446 185 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.217 185 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.217 185 G C 1.446 176.373 174.900 0.046 0.000 1.168 185 G CA 0.805 45.921 45.100 0.027 0.000 0.771 185 G HN 0.292 nan 8.290 nan 0.000 0.551 186 E N -0.626 119.569 120.200 -0.007 0.000 2.077 186 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 186 E C 2.177 178.732 176.600 -0.075 0.000 0.989 186 E CA 0.785 57.145 56.400 -0.067 0.000 0.800 186 E CB -0.321 29.319 29.700 -0.101 0.000 0.746 186 E HN 0.599 nan 8.360 nan 0.000 0.452 187 H N -0.277 118.729 119.070 -0.107 0.000 2.387 187 H HA -0.174 4.381 4.556 -0.001 0.000 0.299 187 H C 2.022 177.291 175.328 -0.098 0.000 1.090 187 H CA 1.461 57.428 56.048 -0.134 0.000 1.332 187 H CB 0.006 29.717 29.762 -0.084 0.000 1.386 187 H HN 0.223 nan 8.280 nan 0.000 0.516 188 Y N 1.409 121.618 120.300 -0.152 0.000 2.114 188 Y HA -0.213 4.336 4.550 -0.001 0.000 0.284 188 Y C 2.590 178.364 175.900 -0.210 0.000 1.143 188 Y CA 1.846 59.840 58.100 -0.175 0.000 1.135 188 Y CB -0.655 37.753 38.460 -0.086 0.000 0.980 188 Y HN 0.113 nan 8.280 nan 0.000 0.499 189 I N 0.718 121.181 120.570 -0.179 0.000 2.118 189 I HA -0.351 3.818 4.170 -0.001 0.000 0.241 189 I C 2.544 178.467 176.117 -0.324 0.000 1.070 189 I CA 2.234 63.386 61.300 -0.247 0.000 1.327 189 I CB -0.728 37.196 38.000 -0.128 0.000 1.034 189 I HN 0.433 nan 8.210 nan 0.000 0.405 190 I N -1.143 119.222 120.570 -0.341 0.000 2.361 190 I HA -0.209 3.960 4.170 -0.001 0.000 0.251 190 I C 2.398 178.273 176.117 -0.403 0.000 1.133 190 I CA 1.410 62.490 61.300 -0.366 0.000 1.413 190 I CB -0.491 37.220 38.000 -0.482 0.000 1.073 190 I HN 0.070 nan 8.210 nan 0.000 0.424 191 K N 1.404 121.502 120.400 -0.504 0.000 2.025 191 K HA -0.046 4.273 4.320 -0.001 0.000 0.207 191 K C 2.203 178.592 176.600 -0.352 0.000 1.049 191 K CA 1.990 58.018 56.287 -0.433 0.000 0.933 191 K CB -0.981 31.212 32.500 -0.512 0.000 0.714 191 K HN 0.392 nan 8.250 nan 0.000 0.438 192 T N 1.951 116.224 114.554 -0.468 0.000 2.746 192 T HA -0.095 4.254 4.350 -0.001 0.000 0.267 192 T C 1.640 176.187 174.700 -0.255 0.000 1.039 192 T CA 0.991 62.842 62.100 -0.416 0.000 1.142 192 T CB -0.072 68.419 68.868 -0.630 0.000 0.866 192 T HN -0.038 nan 8.240 nan 0.000 0.444 193 L N 0.389 121.473 121.223 -0.233 0.000 2.591 193 L HA 0.356 4.696 4.340 -0.001 0.000 0.228 193 L C 1.723 178.527 176.870 -0.109 0.000 1.133 193 L CA 0.436 55.188 54.840 -0.147 0.000 0.880 193 L CB -0.965 41.015 42.059 -0.132 0.000 1.033 193 L HN 0.441 nan 8.230 nan 0.000 0.450 194 G N 0.656 109.378 108.800 -0.130 0.000 2.295 194 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.287 194 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.287 194 G C 0.315 175.189 174.900 -0.042 0.000 1.055 194 G CA 0.058 45.111 45.100 -0.078 0.000 0.922 194 G HN 0.318 nan 8.290 nan 0.000 0.503 195 I N -0.162 120.365 120.570 -0.072 0.000 2.416 195 I HA 0.201 4.370 4.170 -0.001 0.000 0.288 195 I C 0.897 177.027 176.117 0.021 0.000 1.051 195 I CA -0.744 60.543 61.300 -0.021 0.000 1.375 195 I CB 1.004 39.002 38.000 -0.004 0.000 1.407 195 I HN 0.038 nan 8.210 nan 0.000 0.516 196 K N 7.592 127.948 120.400 -0.073 0.000 2.447 196 K HA 0.119 4.438 4.320 -0.001 0.000 0.281 196 K C -1.099 175.428 176.600 -0.122 0.000 1.031 196 K CA 0.407 56.521 56.287 -0.288 0.000 1.019 196 K CB 0.126 32.057 32.500 -0.947 0.000 0.918 196 K HN 0.434 nan 8.250 nan 0.000 0.476 197 Y N 1.770 121.796 120.300 -0.457 0.000 2.597 197 Y HA 0.635 5.184 4.550 -0.001 0.000 0.340 197 Y C -1.570 174.078 175.900 -0.420 0.000 1.097 197 Y CA -1.943 55.968 58.100 -0.313 0.000 1.037 197 Y CB 0.833 39.263 38.460 -0.050 0.000 1.305 197 Y HN 0.269 nan 8.280 nan 0.000 0.463 198 F N 2.095 122.010 119.950 -0.060 0.000 2.676 198 F HA 0.534 5.060 4.527 -0.001 0.000 0.371 198 F C 0.390 176.171 175.800 -0.032 0.000 1.141 198 F CA -1.056 56.854 58.000 -0.149 0.000 1.133 198 F CB 1.163 40.107 39.000 -0.092 0.000 1.376 198 F HN 0.720 nan 8.300 nan 0.000 0.491 199 S N 2.113 117.883 115.700 0.117 0.000 2.626 199 S HA 0.189 4.658 4.470 -0.001 0.000 0.257 199 S C 1.512 176.164 174.600 0.087 0.000 1.288 199 S CA -0.710 57.573 58.200 0.140 0.000 0.980 199 S CB 0.739 64.034 63.200 0.158 0.000 0.975 199 S HN 0.441 nan 8.310 nan 0.000 0.577 200 M N 1.207 120.847 119.600 0.067 0.000 2.267 200 M HA -0.080 4.399 4.480 -0.001 0.000 0.263 200 M C 2.489 178.802 176.300 0.022 0.000 1.063 200 M CA 2.073 57.398 55.300 0.042 0.000 1.090 200 M CB -2.405 30.218 32.600 0.037 0.000 1.392 200 M HN 1.034 nan 8.290 nan 0.000 0.422 201 T N -1.380 113.188 114.554 0.023 0.000 2.821 201 T HA -0.121 4.228 4.350 -0.001 0.000 0.267 201 T C 1.619 176.312 174.700 -0.012 0.000 1.046 201 T CA 1.497 63.601 62.100 0.006 0.000 1.139 201 T CB 0.034 68.908 68.868 0.011 0.000 0.871 201 T HN 0.247 nan 8.240 nan 0.000 0.454 202 E N 0.754 120.949 120.200 -0.009 0.000 2.106 202 E HA 0.029 4.378 4.350 -0.001 0.000 0.192 202 E C 2.339 178.886 176.600 -0.089 0.000 0.984 202 E CA 0.871 57.252 56.400 -0.033 0.000 0.806 202 E CB -0.504 29.222 29.700 0.042 0.000 0.750 202 E HN 0.439 nan 8.360 nan 0.000 0.458 203 V N 1.522 121.396 119.914 -0.068 0.000 2.427 203 V HA -0.221 3.898 4.120 -0.001 0.000 0.248 203 V C 1.429 177.476 176.094 -0.079 0.000 1.051 203 V CA 1.803 64.045 62.300 -0.097 0.000 1.048 203 V CB -0.425 31.371 31.823 -0.044 0.000 0.666 203 V HN 0.216 nan 8.190 nan 0.000 0.456 204 D N 0.117 120.488 120.400 -0.047 0.000 2.097 204 D HA -0.154 4.485 4.640 -0.001 0.000 0.197 204 D C 2.153 178.423 176.300 -0.049 0.000 0.984 204 D CA 1.384 55.361 54.000 -0.038 0.000 0.826 204 D CB -0.149 40.639 40.800 -0.019 0.000 0.973 204 D HN 0.428 nan 8.370 nan 0.000 0.460 205 K N 0.596 120.965 120.400 -0.052 0.000 2.026 205 K HA -0.084 4.235 4.320 -0.001 0.000 0.208 205 K C 2.170 178.725 176.600 -0.074 0.000 1.048 205 K CA 0.893 57.148 56.287 -0.054 0.000 0.929 205 K CB -0.042 32.429 32.500 -0.047 0.000 0.713 205 K HN 0.100 nan 8.250 nan 0.000 0.439 206 L N -0.469 120.689 121.223 -0.108 0.000 2.202 206 L HA 0.194 4.533 4.340 -0.001 0.000 0.205 206 L C 0.754 177.540 176.870 -0.140 0.000 1.083 206 L CA 0.334 55.093 54.840 -0.135 0.000 0.790 206 L CB -0.074 41.860 42.059 -0.209 0.000 0.942 206 L HN 0.522 nan 8.230 nan 0.000 0.452 207 G N 0.222 108.934 108.800 -0.147 0.000 2.907 207 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.686 207 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.686 207 G C 0.036 174.819 174.900 -0.195 0.000 1.115 207 G CA -0.275 44.734 45.100 -0.153 0.000 0.760 207 G HN 0.009 nan 8.290 nan 0.000 0.620 208 I N 2.422 122.871 120.570 -0.203 0.000 2.315 208 I HA -0.034 4.135 4.170 -0.001 0.000 0.251 208 I C 2.558 178.553 176.117 -0.202 0.000 1.125 208 I CA 3.289 64.473 61.300 -0.194 0.000 1.392 208 I CB -0.560 37.346 38.000 -0.157 0.000 1.065 208 I HN 0.987 nan 8.210 nan 0.000 0.424 209 G N -0.077 108.525 108.800 -0.330 0.000 2.459 209 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.217 209 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.217 209 G C 1.732 176.608 174.900 -0.039 0.000 1.183 209 G CA 1.104 46.092 45.100 -0.188 0.000 0.776 209 G HN 0.352 nan 8.290 nan 0.000 0.552 210 K N 0.222 120.555 120.400 -0.111 0.000 2.283 210 K HA 0.094 4.413 4.320 -0.001 0.000 0.202 210 K C 2.408 178.887 176.600 -0.202 0.000 1.048 210 K CA 0.735 56.955 56.287 -0.111 0.000 0.948 210 K CB -0.448 31.980 32.500 -0.120 0.000 0.742 210 K HN 0.200 nan 8.250 nan 0.000 0.458 211 V N 0.567 120.289 119.914 -0.321 0.000 2.358 211 V HA -0.206 3.914 4.120 -0.001 0.000 0.246 211 V C 2.188 178.079 176.094 -0.339 0.000 1.047 211 V CA 1.466 63.392 62.300 -0.623 0.000 1.035 211 V CB -0.387 31.040 31.823 -0.660 0.000 0.658 211 V HN 0.322 nan 8.190 nan 0.000 0.452 212 M N -0.657 118.841 119.600 -0.170 0.000 2.229 212 M HA -0.117 4.362 4.480 -0.001 0.000 0.264 212 M C 2.084 178.267 176.300 -0.197 0.000 1.063 212 M CA 1.338 56.497 55.300 -0.234 0.000 1.114 212 M CB -1.175 31.363 32.600 -0.104 0.000 1.387 212 M HN 0.445 nan 8.290 nan 0.000 0.420 213 E N 0.440 120.638 120.200 -0.002 0.000 2.051 213 E HA -0.195 4.155 4.350 -0.001 0.000 0.192 213 E C 1.828 178.502 176.600 0.122 0.000 0.991 213 E CA 1.225 57.693 56.400 0.113 0.000 0.799 213 E CB 0.170 29.918 29.700 0.079 0.000 0.748 213 E HN 0.533 nan 8.360 nan 0.000 0.449 214 E N -0.676 119.566 120.200 0.070 0.000 2.152 214 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 214 E C 2.206 178.964 176.600 0.264 0.000 0.983 214 E CA 1.440 57.943 56.400 0.172 0.000 0.818 214 E CB 0.044 29.860 29.700 0.194 0.000 0.758 214 E HN 0.391 nan 8.360 nan 0.000 0.467 215 T N -0.795 113.897 114.554 0.229 0.000 2.821 215 T HA -0.134 4.215 4.350 -0.001 0.000 0.267 215 T C 1.707 176.537 174.700 0.218 0.000 1.046 215 T CA 0.747 62.974 62.100 0.211 0.000 1.139 215 T CB -0.371 68.549 68.868 0.087 0.000 0.871 215 T HN -0.048 nan 8.240 nan 0.000 0.454 216 F N 3.080 123.132 119.950 0.171 0.000 2.075 216 F HA 0.009 4.536 4.527 -0.001 0.000 0.297 216 F C 3.164 179.028 175.800 0.106 0.000 1.113 216 F CA 0.898 58.965 58.000 0.112 0.000 1.218 216 F CB -1.267 37.775 39.000 0.070 0.000 0.984 216 F HN 0.377 nan 8.300 nan 0.000 0.472 217 S N -0.965 114.923 115.700 0.313 0.000 2.419 217 S HA -0.276 4.193 4.470 -0.001 0.000 0.233 217 S C 1.944 176.661 174.600 0.195 0.000 1.016 217 S CA 1.123 59.446 58.200 0.205 0.000 0.974 217 S CB -1.365 61.937 63.200 0.170 0.000 0.786 217 S HN 0.491 nan 8.310 nan 0.000 0.492 218 Y N 2.059 122.426 120.300 0.113 0.000 2.206 218 Y HA 0.240 4.789 4.550 -0.001 0.000 0.292 218 Y C 1.889 177.828 175.900 0.064 0.000 1.123 218 Y CA 1.146 59.289 58.100 0.071 0.000 1.142 218 Y CB -0.287 38.204 38.460 0.052 0.000 1.006 218 Y HN 0.199 nan 8.280 nan 0.000 0.518 219 L N -0.477 120.804 121.223 0.096 0.000 2.375 219 L HA -0.000 4.339 4.340 -0.001 0.000 0.215 219 L C 1.269 178.143 176.870 0.008 0.000 1.108 219 L CA 0.597 55.435 54.840 -0.004 0.000 0.830 219 L CB -0.032 42.114 42.059 0.146 0.000 0.959 219 L HN 0.242 nan 8.230 nan 0.000 0.457 220 L N -1.792 119.471 121.223 0.066 0.000 2.966 220 L HA 0.298 4.637 4.340 -0.001 0.000 0.262 220 L C 2.231 179.107 176.870 0.010 0.000 1.165 220 L CA 0.065 54.922 54.840 0.028 0.000 0.978 220 L CB -0.057 42.020 42.059 0.029 0.000 1.337 220 L HN 0.088 nan 8.230 nan 0.000 0.563 221 G N 1.007 109.818 108.800 0.018 0.000 2.491 221 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.218 221 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.218 221 G C 1.736 176.631 174.900 -0.008 0.000 1.180 221 G CA 0.799 45.907 45.100 0.015 0.000 0.774 221 G HN 0.242 nan 8.290 nan 0.000 0.562 222 R N -0.458 120.025 120.500 -0.028 0.000 2.048 222 R HA 0.134 4.473 4.340 -0.001 0.000 0.224 222 R C 0.283 176.568 176.300 -0.026 0.000 1.163 222 R CA 0.755 56.837 56.100 -0.029 0.000 0.956 222 R CB -0.029 30.245 30.300 -0.042 0.000 0.849 222 R HN 0.135 nan 8.270 nan 0.000 0.435 223 K N 1.471 121.852 120.400 -0.032 0.000 2.324 223 K HA 0.282 4.602 4.320 -0.001 0.000 0.253 223 K C -0.879 175.705 176.600 -0.027 0.000 0.932 223 K CA -0.918 55.353 56.287 -0.026 0.000 0.799 223 K CB 2.096 34.581 32.500 -0.025 0.000 1.154 223 K HN -0.262 nan 8.250 nan 0.000 0.425 224 K N 3.163 123.546 120.400 -0.028 0.000 2.297 224 K HA 0.211 4.531 4.320 -0.001 0.000 0.286 224 K C 0.200 176.782 176.600 -0.030 0.000 1.053 224 K CA -0.132 56.133 56.287 -0.037 0.000 0.940 224 K CB 0.604 33.077 32.500 -0.045 0.000 1.019 224 K HN 0.588 nan 8.250 nan 0.000 0.475 225 R N 2.199 122.681 120.500 -0.030 0.000 2.774 225 R HA 0.577 4.916 4.340 -0.001 0.000 0.272 225 R C -2.868 173.410 176.300 -0.037 0.000 1.000 225 R CA -2.284 53.799 56.100 -0.028 0.000 0.906 225 R CB 0.332 30.621 30.300 -0.018 0.000 1.227 225 R HN 0.222 nan 8.270 nan 0.000 0.468 226 P HA 0.128 nan 4.420 nan 0.000 0.267 226 P C -0.524 176.779 177.300 0.006 0.000 1.200 226 P CA 0.129 63.187 63.100 -0.070 0.000 0.772 226 P CB 0.467 32.050 31.700 -0.194 0.000 0.855 227 I N 1.965 122.572 120.570 0.061 0.000 2.474 227 I HA 0.264 4.433 4.170 -0.001 0.000 0.294 227 I C 0.034 176.270 176.117 0.198 0.000 1.005 227 I CA -0.676 60.695 61.300 0.118 0.000 1.113 227 I CB 1.561 39.635 38.000 0.123 0.000 1.289 227 I HN 0.410 nan 8.210 nan 0.000 0.436 228 H N 6.179 125.329 119.070 0.134 0.000 2.595 228 H HA 0.413 4.968 4.556 -0.001 0.000 0.313 228 H C -1.177 174.244 175.328 0.156 0.000 1.023 228 H CA -0.659 55.509 56.048 0.200 0.000 1.218 228 H CB 1.212 31.090 29.762 0.193 0.000 1.403 228 H HN 0.383 nan 8.280 nan 0.000 0.477 229 L N 4.854 126.014 121.223 -0.106 0.000 2.259 229 L HA 0.342 4.681 4.340 -0.001 0.000 0.288 229 L C -0.483 176.353 176.870 -0.058 0.000 1.051 229 L CA 0.100 54.932 54.840 -0.012 0.000 0.824 229 L CB 0.892 42.962 42.059 0.018 0.000 1.206 229 L HN 0.555 nan 8.230 nan 0.000 0.429 230 S N 5.566 121.280 115.700 0.023 0.000 2.434 230 S HA 0.404 4.874 4.470 -0.001 0.000 0.318 230 S C -0.736 173.713 174.600 -0.252 0.000 1.062 230 S CA -0.460 57.693 58.200 -0.077 0.000 1.116 230 S CB -0.281 62.795 63.200 -0.207 0.000 0.977 230 S HN 0.435 nan 8.310 nan 0.000 0.480 231 F N 4.791 124.602 119.950 -0.232 0.000 2.371 231 F HA 0.347 4.873 4.527 -0.001 0.000 0.363 231 F C 0.326 175.940 175.800 -0.310 0.000 1.122 231 F CA -1.206 56.666 58.000 -0.214 0.000 1.129 231 F CB 0.716 39.646 39.000 -0.116 0.000 1.173 231 F HN 0.465 nan 8.300 nan 0.000 0.489 232 D N 4.614 124.922 120.400 -0.153 0.000 2.249 232 D HA 0.055 4.694 4.640 -0.001 0.000 0.246 232 D C 0.884 177.320 176.300 0.226 0.000 1.114 232 D CA 0.009 53.946 54.000 -0.105 0.000 0.854 232 D CB 1.995 42.772 40.800 -0.038 0.000 1.132 232 D HN 0.442 nan 8.370 nan 0.000 0.461 233 V N 3.475 123.503 119.914 0.190 0.000 2.913 233 V HA -0.230 3.889 4.120 -0.001 0.000 0.260 233 V C 1.320 177.540 176.094 0.211 0.000 1.098 233 V CA 2.131 64.563 62.300 0.220 0.000 1.121 233 V CB -0.461 31.425 31.823 0.105 0.000 0.714 233 V HN 0.654 nan 8.190 nan 0.000 0.487 234 D N -0.850 119.655 120.400 0.175 0.000 2.352 234 D HA 0.040 4.680 4.640 -0.001 0.000 0.232 234 D C 1.899 178.268 176.300 0.114 0.000 1.055 234 D CA 0.831 54.921 54.000 0.150 0.000 0.891 234 D CB -0.340 40.564 40.800 0.173 0.000 0.897 234 D HN 0.323 nan 8.370 nan 0.000 0.529 235 G N 0.218 109.109 108.800 0.151 0.000 2.432 235 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.219 235 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.219 235 G C 0.744 175.740 174.900 0.160 0.000 1.135 235 G CA 0.263 45.422 45.100 0.099 0.000 0.767 235 G HN 0.285 nan 8.290 nan 0.000 0.550 236 L N -0.072 121.301 121.223 0.250 0.000 2.454 236 L HA 0.312 4.651 4.340 -0.001 0.000 0.256 236 L C 0.231 177.247 176.870 0.243 0.000 1.136 236 L CA -1.071 53.941 54.840 0.288 0.000 0.804 236 L CB 0.628 42.908 42.059 0.369 0.000 1.181 236 L HN 0.002 nan 8.230 nan 0.000 0.469 237 D N 0.627 121.202 120.400 0.291 0.000 2.372 237 D HA 0.067 4.706 4.640 -0.001 0.000 0.243 237 D C -1.817 174.508 176.300 0.042 0.000 1.121 237 D CA -1.508 52.565 54.000 0.123 0.000 0.898 237 D CB 1.859 42.691 40.800 0.052 0.000 1.202 237 D HN 0.173 nan 8.370 nan 0.000 0.428 238 P HA -0.133 nan 4.420 nan 0.000 0.220 238 P C 1.371 178.606 177.300 -0.108 0.000 1.144 238 P CA 0.522 63.609 63.100 -0.023 0.000 0.800 238 P CB 0.333 32.023 31.700 -0.017 0.000 0.772 239 V N -2.208 117.540 119.914 -0.276 0.000 2.913 239 V HA -0.166 3.953 4.120 -0.001 0.000 0.260 239 V C 1.530 177.321 176.094 -0.506 0.000 1.098 239 V CA 1.667 63.699 62.300 -0.446 0.000 1.121 239 V CB -0.990 30.419 31.823 -0.689 0.000 0.714 239 V HN 0.049 nan 8.190 nan 0.000 0.487 240 F N -0.268 119.692 119.950 0.017 0.000 2.553 240 F HA 0.156 4.682 4.527 -0.001 0.000 0.282 240 F C 1.490 177.285 175.800 -0.008 0.000 1.089 240 F CA 0.688 58.682 58.000 -0.009 0.000 1.411 240 F CB -0.264 38.758 39.000 0.037 0.000 1.125 240 F HN 0.139 nan 8.300 nan 0.000 0.610 241 T N -1.367 113.295 114.554 0.180 0.000 3.401 241 T HA 0.301 4.650 4.350 -0.001 0.000 0.341 241 T C -2.141 172.605 174.700 0.077 0.000 1.674 241 T CA -1.721 60.452 62.100 0.121 0.000 1.600 241 T CB 0.999 69.957 68.868 0.151 0.000 0.974 241 T HN -0.128 nan 8.240 nan 0.000 0.672 242 P HA 0.107 nan 4.420 nan 0.000 0.220 242 P C 0.844 178.166 177.300 0.036 0.000 1.152 242 P CA 0.349 63.464 63.100 0.026 0.000 0.812 242 P CB -0.061 31.640 31.700 0.002 0.000 0.792 243 A N 0.849 123.691 122.820 0.037 0.000 3.048 243 A HA 0.362 4.681 4.320 -0.001 0.000 0.264 243 A C 0.168 177.782 177.584 0.050 0.000 1.796 243 A CA 0.316 52.375 52.037 0.037 0.000 1.445 243 A CB -1.322 17.695 19.000 0.029 0.000 1.074 243 A HN 0.207 nan 8.150 nan 0.000 0.621 244 T N -1.779 112.812 114.554 0.061 0.000 2.865 244 T HA 0.571 4.920 4.350 -0.001 0.000 0.294 244 T C 1.308 176.056 174.700 0.080 0.000 1.119 244 T CA -0.054 62.094 62.100 0.081 0.000 1.007 244 T CB 1.587 70.523 68.868 0.113 0.000 1.225 244 T HN 0.310 nan 8.240 nan 0.000 0.515 245 G N 0.244 109.101 108.800 0.095 0.000 2.408 245 G HA2 0.140 4.099 3.960 -0.001 0.000 0.215 245 G HA3 0.140 4.099 3.960 -0.001 0.000 0.215 245 G C 0.469 175.436 174.900 0.111 0.000 1.156 245 G CA 0.325 45.474 45.100 0.081 0.000 0.793 245 G HN 0.697 nan 8.290 nan 0.000 0.535 246 T N 2.868 117.525 114.554 0.172 0.000 3.427 246 T HA 0.369 4.719 4.350 -0.001 0.000 0.306 246 T C -2.785 172.056 174.700 0.234 0.000 1.733 246 T CA -0.982 61.238 62.100 0.201 0.000 1.599 246 T CB 1.795 70.788 68.868 0.208 0.000 0.964 246 T HN 0.098 nan 8.240 nan 0.000 0.701 247 P HA 0.348 nan 4.420 nan 0.000 0.276 247 P C -0.677 176.687 177.300 0.106 0.000 1.235 247 P CA -0.248 62.924 63.100 0.119 0.000 0.772 247 P CB 1.275 33.022 31.700 0.078 0.000 0.871 248 V N 4.357 124.323 119.914 0.086 0.000 2.487 248 V HA 0.195 4.314 4.120 -0.001 0.000 0.298 248 V C 0.746 176.864 176.094 0.039 0.000 1.028 248 V CA -0.973 61.366 62.300 0.065 0.000 0.860 248 V CB 1.970 33.825 31.823 0.055 0.000 0.991 248 V HN 0.478 nan 8.190 nan 0.000 0.427 249 V N 1.805 121.736 119.914 0.028 0.000 2.924 249 V HA 0.781 4.900 4.120 -0.001 0.000 0.305 249 V C 1.103 177.208 176.094 0.019 0.000 1.073 249 V CA 0.529 62.837 62.300 0.014 0.000 1.098 249 V CB 0.530 32.355 31.823 0.005 0.000 1.000 249 V HN 1.822 nan 8.190 nan 0.000 0.484 250 G N 1.761 110.572 108.800 0.018 0.000 2.204 250 G HA2 0.032 3.991 3.960 -0.001 0.000 0.244 250 G HA3 0.032 3.991 3.960 -0.001 0.000 0.244 250 G C 0.349 175.277 174.900 0.046 0.000 1.062 250 G CA 0.146 45.263 45.100 0.028 0.000 0.798 250 G HN 1.718 nan 8.290 nan 0.000 0.496 251 G N -1.180 107.660 108.800 0.066 0.000 2.606 251 G HA2 0.695 4.654 3.960 -0.001 0.000 0.262 251 G HA3 0.695 4.654 3.960 -0.001 0.000 0.262 251 G C 0.405 175.385 174.900 0.134 0.000 1.394 251 G CA -1.159 43.995 45.100 0.090 0.000 1.044 251 G HN 0.675 nan 8.290 nan 0.000 0.553 252 L N 1.256 122.572 121.223 0.156 0.000 2.410 252 L HA 0.242 4.581 4.340 -0.001 0.000 0.273 252 L C 1.259 178.287 176.870 0.265 0.000 1.152 252 L CA -0.462 54.481 54.840 0.171 0.000 0.855 252 L CB 1.027 43.178 42.059 0.153 0.000 1.129 252 L HN 0.619 nan 8.230 nan 0.000 0.463 253 S N 1.861 117.690 115.700 0.214 0.000 2.624 253 S HA 0.011 4.480 4.470 -0.001 0.000 0.263 253 S C 0.889 175.370 174.600 -0.198 0.000 1.287 253 S CA -0.415 57.909 58.200 0.208 0.000 0.990 253 S CB 0.559 63.852 63.200 0.155 0.000 0.950 253 S HN 0.559 nan 8.310 nan 0.000 0.561 254 Y N 1.787 121.439 120.300 -1.080 0.000 2.165 254 Y HA -0.105 4.444 4.550 -0.001 0.000 0.286 254 Y C 2.438 178.138 175.900 -0.334 0.000 1.155 254 Y CA 1.710 59.316 58.100 -0.823 0.000 1.164 254 Y CB -0.472 37.341 38.460 -1.079 0.000 0.978 254 Y HN 0.720 nan 8.280 nan 0.000 0.513 255 R N 0.071 120.371 120.500 -0.333 0.000 2.081 255 R HA -0.146 4.194 4.340 -0.001 0.000 0.235 255 R C 2.204 178.431 176.300 -0.122 0.000 1.131 255 R CA 1.807 57.762 56.100 -0.241 0.000 0.960 255 R CB -0.270 29.957 30.300 -0.121 0.000 0.856 255 R HN 0.475 nan 8.270 nan 0.000 0.436 256 E N -0.454 119.707 120.200 -0.065 0.000 2.106 256 E HA -0.102 4.248 4.350 -0.001 0.000 0.192 256 E C 2.102 178.745 176.600 0.073 0.000 0.984 256 E CA 1.014 57.424 56.400 0.017 0.000 0.806 256 E CB -0.137 29.576 29.700 0.022 0.000 0.750 256 E HN 0.480 nan 8.360 nan 0.000 0.458 257 G N 1.408 110.231 108.800 0.037 0.000 2.418 257 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.217 257 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.217 257 G C 1.583 176.499 174.900 0.028 0.000 1.158 257 G CA 0.420 45.591 45.100 0.119 0.000 0.771 257 G HN 0.077 nan 8.290 nan 0.000 0.545 258 L N -1.082 120.057 121.223 -0.139 0.000 2.093 258 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 258 L C 2.568 179.409 176.870 -0.048 0.000 1.085 258 L CA 1.014 55.754 54.840 -0.167 0.000 0.755 258 L CB -0.490 41.361 42.059 -0.347 0.000 0.904 258 L HN 0.268 nan 8.230 nan 0.000 0.435 259 Y N 1.083 121.325 120.300 -0.097 0.000 2.114 259 Y HA -0.291 4.258 4.550 -0.001 0.000 0.282 259 Y C 2.439 178.339 175.900 0.001 0.000 1.165 259 Y CA 1.694 59.766 58.100 -0.047 0.000 1.148 259 Y CB -0.219 38.212 38.460 -0.049 0.000 0.972 259 Y HN 0.017 nan 8.280 nan 0.000 0.504 260 I N -0.364 120.253 120.570 0.078 0.000 2.335 260 I HA -0.320 3.849 4.170 -0.001 0.000 0.251 260 I C 2.263 178.392 176.117 0.020 0.000 1.129 260 I CA 1.903 63.227 61.300 0.039 0.000 1.402 260 I CB -0.631 37.441 38.000 0.121 0.000 1.069 260 I HN 0.408 nan 8.210 nan 0.000 0.424 261 T N -2.794 111.772 114.554 0.021 0.000 2.978 261 T HA -0.004 4.345 4.350 -0.001 0.000 0.262 261 T C 1.605 176.297 174.700 -0.013 0.000 1.063 261 T CA 0.442 62.548 62.100 0.011 0.000 1.140 261 T CB -0.192 68.658 68.868 -0.029 0.000 0.886 261 T HN 0.348 nan 8.240 nan 0.000 0.470 262 E N 0.952 121.108 120.200 -0.073 0.000 2.072 262 E HA -0.115 4.234 4.350 -0.001 0.000 0.191 262 E C 2.424 179.012 176.600 -0.020 0.000 0.985 262 E CA 0.967 57.331 56.400 -0.059 0.000 0.801 262 E CB 0.001 29.620 29.700 -0.135 0.000 0.750 262 E HN 0.452 nan 8.360 nan 0.000 0.452 263 E N 0.813 120.935 120.200 -0.130 0.000 2.028 263 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 263 E C 2.195 178.883 176.600 0.147 0.000 0.988 263 E CA 0.718 57.107 56.400 -0.018 0.000 0.799 263 E CB -0.264 29.419 29.700 -0.030 0.000 0.755 263 E HN 0.313 nan 8.360 nan 0.000 0.447 264 I N 0.716 121.414 120.570 0.213 0.000 2.335 264 I HA -0.313 3.856 4.170 -0.001 0.000 0.251 264 I C 2.467 178.616 176.117 0.053 0.000 1.129 264 I CA 1.177 62.612 61.300 0.225 0.000 1.402 264 I CB -0.303 37.804 38.000 0.180 0.000 1.069 264 I HN 0.114 nan 8.210 nan 0.000 0.424 265 Y N 2.008 122.282 120.300 -0.043 0.000 2.145 265 Y HA -0.250 4.299 4.550 -0.001 0.000 0.286 265 Y C 2.367 178.238 175.900 -0.047 0.000 1.145 265 Y CA 1.589 59.655 58.100 -0.057 0.000 1.148 265 Y CB -0.304 38.116 38.460 -0.066 0.000 0.981 265 Y HN -0.041 nan 8.280 nan 0.000 0.507 266 K N -0.423 119.834 120.400 -0.237 0.000 2.211 266 K HA -0.152 4.167 4.320 -0.001 0.000 0.204 266 K C 2.018 178.421 176.600 -0.327 0.000 1.047 266 K CA 1.721 57.830 56.287 -0.296 0.000 0.935 266 K CB -0.354 32.086 32.500 -0.099 0.000 0.728 266 K HN 0.597 nan 8.250 nan 0.000 0.452 267 T N -2.665 111.691 114.554 -0.330 0.000 3.035 267 T HA -0.003 4.346 4.350 -0.001 0.000 0.268 267 T C 1.566 176.096 174.700 -0.284 0.000 1.109 267 T CA 0.848 62.722 62.100 -0.375 0.000 1.119 267 T CB -0.255 68.319 68.868 -0.491 0.000 0.900 267 T HN 0.349 nan 8.240 nan 0.000 0.503 268 G N 1.228 109.847 108.800 -0.302 0.000 2.166 268 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.260 268 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.260 268 G C 0.505 175.326 174.900 -0.131 0.000 0.986 268 G CA 0.585 45.547 45.100 -0.230 0.000 0.683 268 G HN 0.615 nan 8.290 nan 0.000 0.527 269 L N -0.562 120.584 121.223 -0.128 0.000 2.857 269 L HA 0.433 4.772 4.340 -0.001 0.000 0.249 269 L C 0.993 177.841 176.870 -0.037 0.000 1.172 269 L CA -0.696 54.095 54.840 -0.081 0.000 0.980 269 L CB 0.372 42.376 42.059 -0.092 0.000 1.299 269 L HN 0.238 nan 8.230 nan 0.000 0.535 270 L N -0.679 120.526 121.223 -0.030 0.000 2.455 270 L HA 0.070 4.409 4.340 -0.001 0.000 0.272 270 L C 0.998 177.877 176.870 0.015 0.000 1.174 270 L CA 0.984 55.821 54.840 -0.004 0.000 0.869 270 L CB 1.378 43.409 42.059 -0.048 0.000 1.130 270 L HN -0.030 nan 8.230 nan 0.000 0.474 271 S N 2.168 117.903 115.700 0.057 0.000 2.818 271 S HA 0.484 4.953 4.470 -0.001 0.000 0.251 271 S C 0.321 174.898 174.600 -0.038 0.000 1.083 271 S CA 0.310 58.537 58.200 0.044 0.000 0.871 271 S CB 0.139 63.428 63.200 0.148 0.000 0.831 271 S HN 0.867 nan 8.310 nan 0.000 0.470 272 G N 1.168 109.998 108.800 0.050 0.000 2.620 272 G HA2 0.663 4.622 3.960 -0.001 0.000 0.301 272 G HA3 0.663 4.622 3.960 -0.001 0.000 0.301 272 G C -2.010 172.718 174.900 -0.286 0.000 1.347 272 G CA -0.388 44.655 45.100 -0.094 0.000 0.971 272 G HN 0.319 nan 8.290 nan 0.000 0.488 273 L N 1.402 122.498 121.223 -0.211 0.000 2.455 273 L HA 0.548 4.887 4.340 -0.001 0.000 0.264 273 L C -1.603 175.226 176.870 -0.068 0.000 0.968 273 L CA -0.858 53.886 54.840 -0.159 0.000 0.827 273 L CB 2.569 44.627 42.059 -0.001 0.000 1.317 273 L HN 0.423 nan 8.230 nan 0.000 0.407 274 D N 5.522 125.901 120.400 -0.035 0.000 2.629 274 D HA 0.404 5.043 4.640 -0.001 0.000 0.250 274 D C -0.406 175.914 176.300 0.034 0.000 1.126 274 D CA -0.227 53.801 54.000 0.047 0.000 0.852 274 D CB 2.861 43.729 40.800 0.113 0.000 1.335 274 D HN 0.222 nan 8.370 nan 0.000 0.518 275 I N 3.557 124.145 120.570 0.029 0.000 2.412 275 I HA 0.218 4.387 4.170 -0.001 0.000 0.279 275 I C 0.102 176.214 176.117 -0.008 0.000 1.063 275 I CA -0.282 61.021 61.300 0.005 0.000 1.193 275 I CB 0.069 38.067 38.000 -0.004 0.000 1.370 275 I HN 0.178 nan 8.210 nan 0.000 0.479 276 M N 3.910 123.468 119.600 -0.070 0.000 2.753 276 M HA 0.421 4.900 4.480 -0.001 0.000 0.299 276 M C 0.954 177.229 176.300 -0.042 0.000 1.219 276 M CA -0.328 54.916 55.300 -0.094 0.000 0.900 276 M CB 0.838 33.254 32.600 -0.306 0.000 1.628 276 M HN 0.292 nan 8.290 nan 0.000 0.502 277 E N -1.271 118.938 120.200 0.014 0.000 3.370 277 E HA -0.134 4.215 4.350 -0.001 0.000 0.291 277 E C -0.656 175.983 176.600 0.065 0.000 0.916 277 E CA 0.358 56.799 56.400 0.068 0.000 0.981 277 E CB -2.194 27.568 29.700 0.103 0.000 1.498 277 E HN 0.515 nan 8.360 nan 0.000 0.452 278 V N 2.345 122.289 119.914 0.050 0.000 2.421 278 V HA 0.049 4.169 4.120 -0.001 0.000 0.271 278 V C 0.783 176.903 176.094 0.043 0.000 1.031 278 V CA 0.147 62.474 62.300 0.045 0.000 1.032 278 V CB 0.659 32.502 31.823 0.034 0.000 1.009 278 V HN 0.135 nan 8.190 nan 0.000 0.477 279 N N 7.674 126.399 118.700 0.041 0.000 2.621 279 N HA 0.349 5.088 4.740 -0.001 0.000 0.237 279 N C -1.933 173.592 175.510 0.026 0.000 0.997 279 N CA -2.061 51.008 53.050 0.032 0.000 0.918 279 N CB 2.270 40.774 38.487 0.029 0.000 1.122 279 N HN 0.198 nan 8.380 nan 0.000 0.510 280 P HA -0.091 nan 4.420 nan 0.000 0.219 280 P C 1.093 178.401 177.300 0.014 0.000 1.146 280 P CA 1.372 64.483 63.100 0.018 0.000 0.808 280 P CB 0.191 31.902 31.700 0.018 0.000 0.779 281 T N -4.014 110.547 114.554 0.013 0.000 3.118 281 T HA 0.054 4.403 4.350 -0.001 0.000 0.260 281 T C 1.309 176.014 174.700 0.009 0.000 1.139 281 T CA 0.490 62.596 62.100 0.009 0.000 1.085 281 T CB -0.922 67.949 68.868 0.005 0.000 0.934 281 T HN 0.066 nan 8.240 nan 0.000 0.518 282 L N 1.012 122.243 121.223 0.013 0.000 2.628 282 L HA 0.392 4.731 4.340 -0.001 0.000 0.229 282 L C 1.397 178.276 176.870 0.015 0.000 1.137 282 L CA -0.528 54.321 54.840 0.015 0.000 0.909 282 L CB -0.207 41.865 42.059 0.021 0.000 1.137 282 L HN 0.347 nan 8.230 nan 0.000 0.470 283 G N -0.052 108.756 108.800 0.013 0.000 2.355 283 G HA2 0.142 4.102 3.960 -0.001 0.000 0.276 283 G HA3 0.142 4.102 3.960 -0.001 0.000 0.276 283 G C 0.606 175.510 174.900 0.006 0.000 1.198 283 G CA -0.351 44.755 45.100 0.010 0.000 0.876 283 G HN 0.139 nan 8.290 nan 0.000 0.478 284 K N 0.239 120.642 120.400 0.004 0.000 2.211 284 K HA -0.012 4.307 4.320 -0.001 0.000 0.203 284 K C 1.339 177.939 176.600 0.001 0.000 1.050 284 K CA 1.365 57.653 56.287 0.002 0.000 0.945 284 K CB 0.082 32.582 32.500 -0.000 0.000 0.732 284 K HN 0.681 nan 8.250 nan 0.000 0.451 285 T N -4.090 110.464 114.554 -0.000 0.000 2.903 285 T HA 0.265 4.615 4.350 -0.001 0.000 0.299 285 T C -2.575 172.125 174.700 0.000 0.000 1.093 285 T CA -2.054 60.046 62.100 -0.001 0.000 1.002 285 T CB 2.011 70.877 68.868 -0.003 0.000 1.127 285 T HN -0.324 nan 8.240 nan 0.000 0.488 286 P HA -0.145 nan 4.420 nan 0.000 0.217 286 P C 1.419 178.719 177.300 -0.000 0.000 1.148 286 P CA 1.403 64.503 63.100 0.001 0.000 0.828 286 P CB 0.145 31.845 31.700 0.001 0.000 0.783 287 E N 0.721 120.919 120.200 -0.002 0.000 2.110 287 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 287 E C 1.752 178.349 176.600 -0.005 0.000 0.988 287 E CA 1.578 57.975 56.400 -0.004 0.000 0.804 287 E CB -0.990 28.706 29.700 -0.006 0.000 0.745 287 E HN 0.270 nan 8.360 nan 0.000 0.458 288 E N -0.007 120.191 120.200 -0.003 0.000 2.110 288 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 288 E C 2.165 178.768 176.600 0.004 0.000 0.988 288 E CA 1.430 57.829 56.400 -0.002 0.000 0.804 288 E CB 0.024 29.723 29.700 -0.001 0.000 0.745 288 E HN 0.222 nan 8.360 nan 0.000 0.458 289 V N 1.089 121.006 119.914 0.005 0.000 2.453 289 V HA -0.197 3.922 4.120 -0.001 0.000 0.247 289 V C 2.291 178.389 176.094 0.005 0.000 1.048 289 V CA 1.888 64.192 62.300 0.008 0.000 1.049 289 V CB -0.555 31.273 31.823 0.008 0.000 0.672 289 V HN 0.295 nan 8.190 nan 0.000 0.457 290 T N -0.448 114.106 114.554 0.001 0.000 2.674 290 T HA -0.212 4.137 4.350 -0.001 0.000 0.265 290 T C 2.059 176.754 174.700 -0.009 0.000 1.039 290 T CA 1.689 63.787 62.100 -0.003 0.000 1.150 290 T CB -0.238 68.627 68.868 -0.006 0.000 0.864 290 T HN 0.330 nan 8.240 nan 0.000 0.427 291 R N 0.380 120.874 120.500 -0.011 0.000 2.115 291 R HA -0.170 4.169 4.340 -0.001 0.000 0.239 291 R C 2.579 178.874 176.300 -0.008 0.000 1.133 291 R CA 2.175 58.265 56.100 -0.018 0.000 0.935 291 R CB -0.773 29.524 30.300 -0.006 0.000 0.853 291 R HN 0.348 nan 8.270 nan 0.000 0.433 292 T N 0.511 115.072 114.554 0.012 0.000 2.580 292 T HA -0.176 4.173 4.350 -0.001 0.000 0.265 292 T C 1.910 176.617 174.700 0.012 0.000 1.063 292 T CA 1.887 64.002 62.100 0.025 0.000 1.170 292 T CB -0.461 68.425 68.868 0.031 0.000 0.863 292 T HN 0.065 nan 8.240 nan 0.000 0.418 293 V N 2.585 122.504 119.914 0.008 0.000 2.324 293 V HA -0.250 3.869 4.120 -0.001 0.000 0.250 293 V C 2.460 178.552 176.094 -0.003 0.000 1.060 293 V CA 1.865 64.167 62.300 0.004 0.000 1.042 293 V CB -0.808 31.019 31.823 0.006 0.000 0.650 293 V HN 0.438 nan 8.190 nan 0.000 0.450 294 N N 0.234 118.928 118.700 -0.010 0.000 2.104 294 N HA -0.155 4.584 4.740 -0.001 0.000 0.190 294 N C 2.096 177.601 175.510 -0.010 0.000 1.024 294 N CA 2.086 55.127 53.050 -0.016 0.000 0.853 294 N CB -0.668 37.798 38.487 -0.036 0.000 1.008 294 N HN 0.710 nan 8.380 nan 0.000 0.424 295 T N -1.454 113.088 114.554 -0.021 0.000 2.942 295 T HA 0.156 4.505 4.350 -0.001 0.000 0.265 295 T C 1.935 176.643 174.700 0.014 0.000 1.062 295 T CA 1.048 63.174 62.100 0.043 0.000 1.139 295 T CB -0.199 68.692 68.868 0.038 0.000 0.883 295 T HN 0.133 nan 8.240 nan 0.000 0.468 296 A N 1.156 123.959 122.820 -0.027 0.000 1.883 296 A HA 0.035 4.354 4.320 -0.001 0.000 0.217 296 A C 2.631 180.179 177.584 -0.061 0.000 1.186 296 A CA 1.906 53.896 52.037 -0.079 0.000 0.624 296 A CB -1.213 17.760 19.000 -0.046 0.000 0.822 296 A HN 0.441 nan 8.150 nan 0.000 0.444 297 V N -0.183 119.720 119.914 -0.017 0.000 2.343 297 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 297 V C 3.045 179.143 176.094 0.007 0.000 1.051 297 V CA 1.944 64.246 62.300 0.002 0.000 1.036 297 V CB -1.186 30.644 31.823 0.012 0.000 0.654 297 V HN 0.631 nan 8.190 nan 0.000 0.451 298 A N -0.454 122.378 122.820 0.020 0.000 1.972 298 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 298 A C 2.205 179.772 177.584 -0.029 0.000 1.169 298 A CA 1.700 53.758 52.037 0.035 0.000 0.635 298 A CB -0.440 18.650 19.000 0.149 0.000 0.810 298 A HN 0.516 nan 8.150 nan 0.000 0.446 299 L N -1.065 120.108 121.223 -0.084 0.000 2.023 299 L HA -0.134 4.205 4.340 -0.001 0.000 0.205 299 L C 2.826 179.617 176.870 -0.131 0.000 1.073 299 L CA 1.742 56.473 54.840 -0.181 0.000 0.745 299 L CB -1.026 40.791 42.059 -0.404 0.000 0.900 299 L HN 0.317 nan 8.230 nan 0.000 0.435 300 T N 0.533 115.040 114.554 -0.077 0.000 2.665 300 T HA -0.213 4.136 4.350 -0.001 0.000 0.268 300 T C 1.965 176.745 174.700 0.134 0.000 1.035 300 T CA 1.431 63.554 62.100 0.039 0.000 1.151 300 T CB -0.345 68.584 68.868 0.100 0.000 0.862 300 T HN 0.174 nan 8.240 nan 0.000 0.438 301 L N 0.841 122.118 121.223 0.090 0.000 2.083 301 L HA -0.083 4.257 4.340 -0.001 0.000 0.209 301 L C 2.836 179.713 176.870 0.011 0.000 1.083 301 L CA 1.203 56.101 54.840 0.096 0.000 0.752 301 L CB -0.519 41.563 42.059 0.038 0.000 0.899 301 L HN 0.293 nan 8.230 nan 0.000 0.433 302 S N -1.141 114.523 115.700 -0.060 0.000 2.453 302 S HA -0.152 4.318 4.470 -0.001 0.000 0.231 302 S C 2.038 176.547 174.600 -0.152 0.000 1.005 302 S CA 0.900 59.028 58.200 -0.121 0.000 0.949 302 S CB -0.307 62.823 63.200 -0.117 0.000 0.774 302 S HN 0.511 nan 8.310 nan 0.000 0.510 303 C N 0.584 119.770 119.300 -0.190 0.000 2.432 303 C HA 0.188 4.647 4.460 -0.001 0.000 0.280 303 C C 1.185 175.934 174.990 -0.402 0.000 1.353 303 C CA 0.092 58.902 59.018 -0.348 0.000 1.766 303 C CB -1.694 25.676 27.740 -0.617 0.000 1.924 303 C HN 0.642 nan 8.230 nan 0.000 0.509 304 F N 0.415 120.416 119.950 0.084 0.000 2.850 304 F HA 0.454 4.981 4.527 -0.001 0.000 0.306 304 F C 1.520 177.124 175.800 -0.327 0.000 1.162 304 F CA 0.469 58.595 58.000 0.210 0.000 1.327 304 F CB -0.326 38.893 39.000 0.365 0.000 0.953 304 F HN 0.284 nan 8.300 nan 0.000 0.507 305 G N -0.597 107.647 108.800 -0.928 0.000 2.339 305 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.209 305 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.209 305 G C 0.487 175.017 174.900 -0.616 0.000 1.015 305 G CA -0.232 44.081 45.100 -1.311 0.000 0.635 305 G HN 0.187 nan 8.290 nan 0.000 0.499 306 T N 3.274 117.632 114.554 -0.327 0.000 2.758 306 T HA 0.389 4.738 4.350 -0.001 0.000 0.281 306 T C 0.359 174.950 174.700 -0.182 0.000 0.963 306 T CA 0.802 62.785 62.100 -0.194 0.000 1.201 306 T CB 0.665 69.471 68.868 -0.104 0.000 0.906 306 T HN 0.437 nan 8.240 nan 0.000 0.528 307 K N 2.586 122.897 120.400 -0.148 0.000 2.123 307 K HA 0.365 4.684 4.320 -0.001 0.000 0.259 307 K C 1.264 177.824 176.600 -0.066 0.000 0.960 307 K CA -0.956 55.269 56.287 -0.103 0.000 0.872 307 K CB 1.552 34.004 32.500 -0.081 0.000 1.079 307 K HN 0.400 nan 8.250 nan 0.000 0.440 308 R N 1.244 121.713 120.500 -0.051 0.000 2.115 308 R HA -0.144 4.195 4.340 -0.001 0.000 0.226 308 R C 1.590 177.878 176.300 -0.019 0.000 1.100 308 R CA 1.571 57.651 56.100 -0.034 0.000 0.980 308 R CB 0.078 30.358 30.300 -0.034 0.000 0.875 308 R HN 0.717 nan 8.270 nan 0.000 0.445 309 E N 0.074 120.265 120.200 -0.015 0.000 2.472 309 E HA 0.038 4.387 4.350 -0.001 0.000 0.200 309 E C 0.525 177.120 176.600 -0.009 0.000 1.046 309 E CA 0.500 56.897 56.400 -0.006 0.000 0.871 309 E CB 0.176 29.876 29.700 0.001 0.000 0.806 309 E HN 0.244 nan 8.360 nan 0.000 0.533 310 G N 0.174 108.963 108.800 -0.020 0.000 2.555 310 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.686 310 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.686 310 G C -1.536 173.344 174.900 -0.033 0.000 1.275 310 G CA -0.445 44.645 45.100 -0.018 0.000 0.871 310 G HN 0.168 nan 8.290 nan 0.000 0.603 311 N N 0.444 119.125 118.700 -0.032 0.000 2.264 311 N HA 0.543 5.282 4.740 -0.001 0.000 0.288 311 N C -1.041 174.453 175.510 -0.025 0.000 1.094 311 N CA -0.572 52.434 53.050 -0.072 0.000 0.817 311 N CB 2.023 40.455 38.487 -0.092 0.000 1.604 311 N HN 0.944 nan 8.380 nan 0.000 0.473 312 H N -1.034 117.982 119.070 -0.090 0.000 2.806 312 H HA 0.392 4.947 4.556 -0.001 0.000 0.367 312 H C -1.100 174.219 175.328 -0.015 0.000 1.136 312 H CA -0.677 55.296 56.048 -0.124 0.000 1.178 312 H CB 2.134 31.674 29.762 -0.371 0.000 1.718 312 H HN 0.257 nan 8.280 nan 0.000 0.540 313 K N 3.357 123.888 120.400 0.219 0.000 2.368 313 K HA 0.207 4.526 4.320 -0.001 0.000 0.282 313 K C -2.375 174.357 176.600 0.220 0.000 1.035 313 K CA -1.418 54.964 56.287 0.158 0.000 0.973 313 K CB 0.493 33.104 32.500 0.186 0.000 0.957 313 K HN 0.415 nan 8.250 nan 0.000 0.474 314 P HA -0.033 nan 4.420 nan 0.000 0.267 314 P C -0.766 176.612 177.300 0.129 0.000 1.200 314 P CA 0.338 63.503 63.100 0.108 0.000 0.772 314 P CB 0.513 32.233 31.700 0.032 0.000 0.855 315 E N -2.137 118.139 120.200 0.127 0.000 3.799 315 E HA -0.174 4.175 4.350 -0.001 0.000 0.320 315 E C -0.538 176.130 176.600 0.113 0.000 0.760 315 E CA 1.072 57.530 56.400 0.097 0.000 1.153 315 E CB -1.901 27.837 29.700 0.063 0.000 1.589 315 E HN 0.463 nan 8.360 nan 0.000 0.448 316 T N 1.221 115.890 114.554 0.192 0.000 2.753 316 T HA 0.259 4.609 4.350 -0.001 0.000 0.297 316 T C -0.492 174.388 174.700 0.300 0.000 0.981 316 T CA -0.494 61.725 62.100 0.199 0.000 0.956 316 T CB 1.039 70.044 68.868 0.229 0.000 0.936 316 T HN 0.084 nan 8.240 nan 0.000 0.463 317 D N 2.208 122.704 120.400 0.160 0.000 2.422 317 D HA 0.142 4.781 4.640 -0.001 0.000 0.227 317 D C 0.152 176.561 176.300 0.181 0.000 1.190 317 D CA -0.408 53.685 54.000 0.155 0.000 0.905 317 D CB 0.244 41.084 40.800 0.067 0.000 1.034 317 D HN 0.439 nan 8.370 nan 0.000 0.507 318 Y N 2.573 122.850 120.300 -0.039 0.000 2.632 318 Y HA 0.146 4.695 4.550 -0.001 0.000 0.301 318 Y C 0.497 176.380 175.900 -0.029 0.000 1.172 318 Y CA 0.206 58.287 58.100 -0.032 0.000 1.328 318 Y CB -0.371 38.064 38.460 -0.042 0.000 1.016 318 Y HN 0.357 nan 8.280 nan 0.000 0.529 319 L N 0.000 121.288 121.223 0.108 0.000 2.949 319 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 319 L CA 0.000 54.871 54.840 0.052 0.000 0.813 319 L CB 0.000 42.078 42.059 0.031 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502