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 3pnm_1_D DATA FIRST_RESID 9 DATA SEQUENCE QDVLDEQLAG LAKAHPSLTL HQDPVYVTRA DAPVAGKVAL LSGGGSGAEP DATA SEQUENCE MHCGYIGQGM LSGACPGEIF TSPTPDKIFE CAMQVDGGEG VLLIIKNYTG DATA SEQUENCE DILNFETATE LLHDSGVKVT TVVIDDDVAV KDSLYTAGRR GVANTVLIEK DATA SEQUENCE LVGAAAERGD SLDACAELGR KLNNQGHSIG IALGACTXXX XXXXSFTLAD DATA SEQUENCE NEMEFGVGIH GEPGIDRRPF SSLDQTVDEM FDTLLVNGSY HRTLRFWDYQ DATA SEQUENCE QGSWQEEQQT KQPLQSGDRV IALVNNLGAT PLSELYGVYN RLTTRCQQAG DATA SEQUENCE LTIERNLIGA YCTSLDMTGF SITLLKVDDE TLALWDAPVH TPALNWGK 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.984 176.000 -0.026 0.000 1.003 9 Q CA 0.000 55.784 55.803 -0.031 0.000 1.022 9 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 10 D N 0.993 121.379 120.400 -0.024 0.000 2.221 10 D HA -0.116 4.522 4.640 -0.003 0.000 0.204 10 D C 1.720 178.005 176.300 -0.025 0.000 0.982 10 D CA 1.696 55.683 54.000 -0.022 0.000 0.857 10 D CB -0.105 40.682 40.800 -0.020 0.000 0.934 10 D HN 0.287 nan 8.370 nan 0.000 0.475 11 V N -1.095 118.802 119.914 -0.029 0.000 2.490 11 V HA -0.199 3.919 4.120 -0.003 0.000 0.250 11 V C 2.165 178.240 176.094 -0.032 0.000 1.061 11 V CA 1.236 63.517 62.300 -0.031 0.000 1.064 11 V CB -0.816 30.985 31.823 -0.036 0.000 0.670 11 V HN 0.183 nan 8.190 nan 0.000 0.461 12 L N 0.264 121.467 121.223 -0.033 0.000 2.056 12 L HA -0.117 4.222 4.340 -0.003 0.000 0.207 12 L C 2.678 179.536 176.870 -0.020 0.000 1.078 12 L CA 2.059 56.882 54.840 -0.029 0.000 0.749 12 L CB -0.671 41.370 42.059 -0.030 0.000 0.901 12 L HN 0.358 nan 8.230 nan 0.000 0.433 13 D N -0.217 120.171 120.400 -0.020 0.000 2.144 13 D HA -0.207 4.431 4.640 -0.003 0.000 0.199 13 D C 2.012 178.300 176.300 -0.019 0.000 0.984 13 D CA 1.184 55.173 54.000 -0.018 0.000 0.834 13 D CB -0.057 40.731 40.800 -0.019 0.000 0.955 13 D HN 0.420 nan 8.370 nan 0.000 0.465 14 E N 0.434 120.621 120.200 -0.021 0.000 2.072 14 E HA -0.147 4.202 4.350 -0.003 0.000 0.191 14 E C 2.193 178.781 176.600 -0.020 0.000 0.985 14 E CA 0.678 57.065 56.400 -0.022 0.000 0.801 14 E CB 0.013 29.699 29.700 -0.023 0.000 0.750 14 E HN 0.359 nan 8.360 nan 0.000 0.452 15 Q N 0.252 120.040 119.800 -0.019 0.000 2.119 15 Q HA -0.112 4.227 4.340 -0.003 0.000 0.201 15 Q C 2.279 178.276 176.000 -0.006 0.000 0.972 15 Q CA 0.918 56.712 55.803 -0.015 0.000 0.847 15 Q CB 0.009 28.736 28.738 -0.018 0.000 0.903 15 Q HN 0.293 nan 8.270 nan 0.000 0.433 16 L N 0.046 121.266 121.223 -0.005 0.000 2.044 16 L HA -0.126 4.212 4.340 -0.003 0.000 0.205 16 L C 2.528 179.396 176.870 -0.003 0.000 1.075 16 L CA 0.867 55.709 54.840 0.003 0.000 0.747 16 L CB -0.596 41.464 42.059 0.002 0.000 0.903 16 L HN 0.213 nan 8.230 nan 0.000 0.435 17 A N 0.404 123.216 122.820 -0.014 0.000 1.940 17 A HA -0.153 4.165 4.320 -0.003 0.000 0.219 17 A C 2.384 179.956 177.584 -0.020 0.000 1.176 17 A CA 1.800 53.825 52.037 -0.021 0.000 0.631 17 A CB -1.274 17.711 19.000 -0.026 0.000 0.814 17 A HN 0.457 nan 8.150 nan 0.000 0.446 18 G N -0.141 108.648 108.800 -0.018 0.000 2.418 18 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.217 18 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.217 18 G C 1.521 176.410 174.900 -0.019 0.000 1.158 18 G CA 1.184 46.270 45.100 -0.024 0.000 0.771 18 G HN 0.566 nan 8.290 nan 0.000 0.545 19 L N 1.024 122.256 121.223 0.016 0.000 2.083 19 L HA 0.131 4.469 4.340 -0.003 0.000 0.209 19 L C 2.920 179.842 176.870 0.087 0.000 1.083 19 L CA 2.247 57.135 54.840 0.080 0.000 0.752 19 L CB -0.285 41.822 42.059 0.080 0.000 0.899 19 L HN 0.213 nan 8.230 nan 0.000 0.433 20 A N -1.148 121.691 122.820 0.031 0.000 2.021 20 A HA -0.083 4.235 4.320 -0.003 0.000 0.216 20 A C 2.267 179.844 177.584 -0.011 0.000 1.163 20 A CA 1.167 53.215 52.037 0.019 0.000 0.676 20 A CB -0.312 18.682 19.000 -0.011 0.000 0.818 20 A HN 0.456 nan 8.150 nan 0.000 0.453 21 K N -0.204 120.174 120.400 -0.036 0.000 2.167 21 K HA 0.109 4.428 4.320 -0.003 0.000 0.203 21 K C 2.048 178.586 176.600 -0.104 0.000 1.052 21 K CA 0.860 57.112 56.287 -0.058 0.000 0.956 21 K CB -0.144 32.323 32.500 -0.055 0.000 0.735 21 K HN 0.400 nan 8.250 nan 0.000 0.451 22 A N 0.641 123.361 122.820 -0.166 0.000 2.066 22 A HA -0.067 4.251 4.320 -0.003 0.000 0.218 22 A C 0.262 177.498 177.584 -0.581 0.000 1.157 22 A CA 0.885 52.690 52.037 -0.388 0.000 0.670 22 A CB -0.029 18.681 19.000 -0.482 0.000 0.804 22 A HN 0.219 nan 8.150 nan 0.000 0.453 23 H N -0.989 118.069 119.070 -0.019 0.000 2.761 23 H HA 0.202 4.756 4.556 -0.002 0.000 0.263 23 H C -2.289 173.029 175.328 -0.017 0.000 1.292 23 H CA -1.561 54.477 56.048 -0.016 0.000 1.540 23 H CB 0.873 30.627 29.762 -0.014 0.000 1.569 23 H HN 0.247 nan 8.280 nan 0.000 0.510 24 P HA -0.107 nan 4.420 nan 0.000 0.231 24 P C 1.280 178.599 177.300 0.033 0.000 1.158 24 P CA 0.691 63.806 63.100 0.026 0.000 0.763 24 P CB 0.251 31.953 31.700 0.003 0.000 0.805 25 S N -1.557 114.177 115.700 0.057 0.000 2.603 25 S HA 0.086 4.554 4.470 -0.003 0.000 0.220 25 S C 0.789 175.412 174.600 0.039 0.000 0.967 25 S CA -0.150 58.073 58.200 0.038 0.000 0.920 25 S CB -0.725 62.496 63.200 0.035 0.000 0.773 25 S HN 0.052 nan 8.310 nan 0.000 0.529 26 L N 1.123 122.376 121.223 0.051 0.000 2.330 26 L HA 0.550 4.888 4.340 -0.003 0.000 0.271 26 L C -0.423 176.461 176.870 0.023 0.000 1.013 26 L CA -0.624 54.244 54.840 0.047 0.000 0.816 26 L CB 2.047 44.140 42.059 0.057 0.000 1.287 26 L HN 0.001 nan 8.230 nan 0.000 0.435 27 T N 2.688 117.255 114.554 0.021 0.000 2.812 27 T HA 0.392 4.740 4.350 -0.003 0.000 0.282 27 T C -0.714 173.927 174.700 -0.099 0.000 0.990 27 T CA -0.369 61.684 62.100 -0.079 0.000 0.960 27 T CB 1.637 70.415 68.868 -0.149 0.000 0.948 27 T HN 0.207 nan 8.240 nan 0.000 0.438 28 L N 5.627 126.755 121.223 -0.158 0.000 2.261 28 L HA 0.349 4.687 4.340 -0.003 0.000 0.289 28 L C -0.118 176.586 176.870 -0.277 0.000 1.059 28 L CA -0.163 54.596 54.840 -0.135 0.000 0.816 28 L CB -0.230 41.781 42.059 -0.080 0.000 1.191 28 L HN 0.642 nan 8.230 nan 0.000 0.431 29 H N 4.496 123.370 119.070 -0.326 0.000 2.511 29 H HA 0.403 4.957 4.556 -0.003 0.000 0.346 29 H C -0.677 174.448 175.328 -0.339 0.000 1.128 29 H CA -0.629 55.152 56.048 -0.445 0.000 1.342 29 H CB 1.281 30.459 29.762 -0.972 0.000 1.470 29 H HN 0.558 nan 8.280 nan 0.000 0.546 30 Q N 1.021 120.751 119.800 -0.116 0.000 2.351 30 Q HA 0.148 4.486 4.340 -0.003 0.000 0.273 30 Q C -0.283 175.704 176.000 -0.022 0.000 1.077 30 Q CA -0.806 54.958 55.803 -0.066 0.000 0.843 30 Q CB 1.858 30.565 28.738 -0.050 0.000 1.367 30 Q HN 0.659 nan 8.270 nan 0.000 0.449 31 D N 1.728 122.131 120.400 0.005 0.000 3.038 31 D HA -0.114 4.524 4.640 -0.003 0.000 0.229 31 D C -2.042 174.304 176.300 0.076 0.000 1.182 31 D CA 0.410 54.430 54.000 0.034 0.000 0.852 31 D CB -0.547 40.267 40.800 0.023 0.000 0.932 31 D HN 0.389 nan 8.370 nan 0.000 0.406 32 P HA 0.328 nan 4.420 nan 0.000 0.283 32 P C -0.082 177.281 177.300 0.105 0.000 1.278 32 P CA -0.678 62.492 63.100 0.117 0.000 0.834 32 P CB 1.034 32.825 31.700 0.153 0.000 1.150 33 V N 2.300 122.260 119.914 0.077 0.000 2.555 33 V HA 0.268 4.386 4.120 -0.003 0.000 0.286 33 V C -0.013 176.163 176.094 0.137 0.000 1.044 33 V CA 0.699 63.014 62.300 0.026 0.000 1.026 33 V CB -1.075 30.763 31.823 0.026 0.000 0.981 33 V HN 0.752 nan 8.190 nan 0.000 0.480 34 Y N 2.341 122.686 120.300 0.074 0.000 2.779 34 Y HA 0.782 5.331 4.550 -0.002 0.000 0.340 34 Y C -1.388 174.585 175.900 0.122 0.000 1.252 34 Y CA -1.541 56.594 58.100 0.059 0.000 1.072 34 Y CB 1.378 39.837 38.460 -0.002 0.000 1.343 34 Y HN 0.193 nan 8.280 nan 0.000 0.450 35 V N 1.661 121.772 119.914 0.329 0.000 2.638 35 V HA 0.797 4.915 4.120 -0.003 0.000 0.306 35 V C -0.506 175.752 176.094 0.275 0.000 1.052 35 V CA -0.012 62.435 62.300 0.245 0.000 0.885 35 V CB 1.630 33.538 31.823 0.142 0.000 0.999 35 V HN 1.137 nan 8.190 nan 0.000 0.424 36 T N 1.228 115.949 114.554 0.279 0.000 2.901 36 T HA 0.650 4.998 4.350 -0.003 0.000 0.293 36 T C -0.297 174.491 174.700 0.146 0.000 1.084 36 T CA -1.076 61.150 62.100 0.210 0.000 1.008 36 T CB 1.571 70.586 68.868 0.246 0.000 1.170 36 T HN 0.517 nan 8.240 nan 0.000 0.509 37 R N 0.505 121.066 120.500 0.100 0.000 2.585 37 R HA 0.360 4.699 4.340 -0.003 0.000 0.275 37 R C 1.625 177.971 176.300 0.077 0.000 1.018 37 R CA 0.239 56.380 56.100 0.069 0.000 1.072 37 R CB 0.170 30.499 30.300 0.048 0.000 0.953 37 R HN 0.864 nan 8.270 nan 0.000 0.419 38 A N 2.772 125.623 122.820 0.052 0.000 2.131 38 A HA -0.185 4.133 4.320 -0.003 0.000 0.220 38 A C 1.098 178.704 177.584 0.036 0.000 1.158 38 A CA 1.779 53.838 52.037 0.038 0.000 0.665 38 A CB -0.279 18.730 19.000 0.016 0.000 0.795 38 A HN 0.861 nan 8.150 nan 0.000 0.460 39 D N -0.823 119.598 120.400 0.034 0.000 2.369 39 D HA 0.405 5.043 4.640 -0.003 0.000 0.211 39 D C 0.625 176.943 176.300 0.030 0.000 1.077 39 D CA 0.389 54.404 54.000 0.026 0.000 0.842 39 D CB -0.557 40.252 40.800 0.015 0.000 0.947 39 D HN 0.334 nan 8.370 nan 0.000 0.509 40 A N 1.830 124.676 122.820 0.045 0.000 2.425 40 A HA 0.465 4.783 4.320 -0.003 0.000 0.242 40 A C -2.036 175.573 177.584 0.042 0.000 1.077 40 A CA -0.958 51.103 52.037 0.040 0.000 0.781 40 A CB -0.173 18.858 19.000 0.051 0.000 1.020 40 A HN 0.109 nan 8.150 nan 0.000 0.494 41 P HA 0.250 nan 4.420 nan 0.000 0.276 41 P C -0.825 176.475 177.300 0.000 0.000 1.230 41 P CA -0.060 63.041 63.100 0.000 0.000 0.776 41 P CB 0.878 32.568 31.700 -0.016 0.000 0.888 42 V N 3.267 123.179 119.914 -0.003 0.000 2.364 42 V HA 0.371 4.489 4.120 -0.003 0.000 0.272 42 V C 0.848 176.936 176.094 -0.009 0.000 1.036 42 V CA -0.675 61.623 62.300 -0.003 0.000 0.880 42 V CB 0.645 32.468 31.823 0.000 0.000 0.991 42 V HN 0.740 nan 8.190 nan 0.000 0.460 43 A N 4.049 126.864 122.820 -0.009 0.000 2.440 43 A HA 0.583 4.902 4.320 -0.003 0.000 0.251 43 A C 1.341 178.918 177.584 -0.012 0.000 1.089 43 A CA 0.545 52.575 52.037 -0.013 0.000 0.779 43 A CB 0.006 19.000 19.000 -0.011 0.000 1.022 43 A HN 2.087 nan 8.150 nan 0.000 0.492 44 G N 1.255 110.046 108.800 -0.016 0.000 2.132 44 G HA2 -0.178 3.781 3.960 -0.003 0.000 0.234 44 G HA3 -0.178 3.781 3.960 -0.003 0.000 0.234 44 G C -0.080 174.812 174.900 -0.013 0.000 0.989 44 G CA 0.580 45.671 45.100 -0.014 0.000 0.676 44 G HN 0.879 nan 8.290 nan 0.000 0.522 45 K N -0.365 120.025 120.400 -0.017 0.000 2.501 45 K HA 0.537 4.855 4.320 -0.003 0.000 0.252 45 K C 0.182 176.769 176.600 -0.022 0.000 0.934 45 K CA -1.035 55.243 56.287 -0.016 0.000 0.797 45 K CB 2.950 35.443 32.500 -0.011 0.000 1.270 45 K HN 0.064 nan 8.250 nan 0.000 0.431 46 V N 2.413 122.314 119.914 -0.022 0.000 2.584 46 V HA -0.017 4.101 4.120 -0.003 0.000 0.303 46 V C 0.370 176.450 176.094 -0.024 0.000 1.035 46 V CA 0.222 62.506 62.300 -0.027 0.000 1.172 46 V CB 0.491 32.302 31.823 -0.020 0.000 0.896 46 V HN 0.862 nan 8.190 nan 0.000 0.486 47 A N 6.326 129.128 122.820 -0.030 0.000 2.331 47 A HA 0.701 5.019 4.320 -0.003 0.000 0.283 47 A C -0.697 176.877 177.584 -0.017 0.000 1.142 47 A CA -0.444 51.578 52.037 -0.025 0.000 0.812 47 A CB 0.641 19.619 19.000 -0.036 0.000 1.074 47 A HN 0.681 nan 8.150 nan 0.000 0.497 48 L N 2.205 123.424 121.223 -0.007 0.000 2.317 48 L HA 0.697 5.035 4.340 -0.003 0.000 0.281 48 L C -0.627 176.250 176.870 0.011 0.000 1.024 48 L CA -0.255 54.587 54.840 0.003 0.000 0.810 48 L CB 1.366 43.428 42.059 0.004 0.000 1.240 48 L HN 0.708 nan 8.230 nan 0.000 0.427 49 L N 3.065 124.300 121.223 0.019 0.000 2.436 49 L HA 0.718 5.056 4.340 -0.003 0.000 0.268 49 L C -0.736 176.153 176.870 0.032 0.000 0.974 49 L CA 0.092 54.952 54.840 0.034 0.000 0.826 49 L CB 2.071 44.153 42.059 0.039 0.000 1.291 49 L HN 0.695 nan 8.230 nan 0.000 0.406 50 S N 1.963 117.657 115.700 -0.010 0.000 2.806 50 S HA 1.027 5.496 4.470 -0.003 0.000 0.306 50 S C -0.658 173.874 174.600 -0.114 0.000 1.167 50 S CA 0.082 58.185 58.200 -0.161 0.000 0.847 50 S CB 2.077 65.026 63.200 -0.419 0.000 1.216 50 S HN 1.034 nan 8.310 nan 0.000 0.532 51 G N -1.037 107.611 108.800 -0.254 0.000 2.441 51 G HA2 0.623 4.582 3.960 -0.003 0.000 0.294 51 G HA3 0.623 4.582 3.960 -0.003 0.000 0.294 51 G C -0.411 174.612 174.900 0.205 0.000 1.393 51 G CA 0.170 45.300 45.100 0.049 0.000 0.796 51 G HN 1.581 nan 8.290 nan 0.000 0.494 52 G N -1.989 107.004 108.800 0.323 0.000 2.324 52 G HA2 0.630 4.588 3.960 -0.003 0.000 0.293 52 G HA3 0.630 4.588 3.960 -0.003 0.000 0.293 52 G C 0.157 175.192 174.900 0.225 0.000 1.297 52 G CA 0.314 45.606 45.100 0.320 0.000 0.853 52 G HN 1.804 nan 8.290 nan 0.000 0.535 53 G N -0.064 108.830 108.800 0.158 0.000 2.559 53 G HA2 0.466 4.425 3.960 -0.003 0.000 0.235 53 G HA3 0.466 4.425 3.960 -0.003 0.000 0.235 53 G C 0.618 175.606 174.900 0.146 0.000 1.266 53 G CA 0.942 46.108 45.100 0.110 0.000 0.847 53 G HN 0.994 nan 8.290 nan 0.000 0.583 54 S N -0.583 115.158 115.700 0.068 0.000 2.608 54 S HA 0.504 4.972 4.470 -0.003 0.000 0.261 54 S C 1.474 176.076 174.600 0.003 0.000 1.314 54 S CA 0.856 59.075 58.200 0.031 0.000 0.992 54 S CB 1.065 64.247 63.200 -0.028 0.000 0.935 54 S HN 1.965 nan 8.310 nan 0.000 0.564 55 G N -0.364 108.426 108.800 -0.017 0.000 2.176 55 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.232 55 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.232 55 G C 0.348 175.337 174.900 0.148 0.000 0.986 55 G CA 0.191 45.277 45.100 -0.022 0.000 0.643 55 G HN 1.110 nan 8.290 nan 0.000 0.522 56 A N -0.177 122.725 122.820 0.137 0.000 2.535 56 A HA 0.659 4.977 4.320 -0.003 0.000 0.273 56 A C 0.591 178.204 177.584 0.047 0.000 1.267 56 A CA 0.452 52.557 52.037 0.113 0.000 0.940 56 A CB 0.175 19.242 19.000 0.112 0.000 1.101 56 A HN 0.385 nan 8.150 nan 0.000 0.521 57 E N 1.414 121.627 120.200 0.021 0.000 2.502 57 E HA 0.051 4.399 4.350 -0.003 0.000 0.261 57 E C -1.485 175.088 176.600 -0.044 0.000 0.974 57 E CA -0.947 55.438 56.400 -0.025 0.000 0.936 57 E CB 0.681 30.364 29.700 -0.028 0.000 0.926 57 E HN 0.271 nan 8.360 nan 0.000 0.459 58 P HA -0.071 nan 4.420 nan 0.000 0.245 58 P C 0.089 177.227 177.300 -0.270 0.000 1.206 58 P CA 0.450 63.411 63.100 -0.232 0.000 0.781 58 P CB 0.359 31.828 31.700 -0.386 0.000 0.994 59 M N 1.277 120.835 119.600 -0.070 0.000 2.292 59 M HA 0.044 4.522 4.480 -0.003 0.000 0.342 59 M C 0.538 176.795 176.300 -0.071 0.000 1.538 59 M CA 0.315 55.614 55.300 -0.001 0.000 1.163 59 M CB 0.134 32.734 32.600 0.001 0.000 1.823 59 M HN 0.011 nan 8.290 nan 0.000 0.462 60 H N 2.681 121.839 119.070 0.147 0.000 2.827 60 H HA 0.102 4.657 4.556 -0.003 0.000 0.269 60 H C 1.571 176.946 175.328 0.078 0.000 1.031 60 H CA 0.168 56.342 56.048 0.209 0.000 1.202 60 H CB 0.454 30.350 29.762 0.223 0.000 1.511 60 H HN 0.786 nan 8.280 nan 0.000 0.517 61 C N 0.836 120.195 119.300 0.100 0.000 2.432 61 C HA -0.026 4.432 4.460 -0.003 0.000 0.280 61 C C 2.846 177.771 174.990 -0.108 0.000 1.353 61 C CA 1.172 60.207 59.018 0.029 0.000 1.766 61 C CB -1.244 26.515 27.740 0.032 0.000 1.924 61 C HN 0.657 nan 8.230 nan 0.000 0.509 62 G N -1.336 107.291 108.800 -0.289 0.000 2.559 62 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.216 62 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.216 62 G C 0.912 175.520 174.900 -0.487 0.000 1.126 62 G CA 0.472 45.294 45.100 -0.463 0.000 0.778 62 G HN 0.708 nan 8.290 nan 0.000 0.543 63 Y N -0.251 120.060 120.300 0.018 0.000 2.555 63 Y HA 0.432 4.981 4.550 -0.002 0.000 0.259 63 Y C 0.784 176.680 175.900 -0.006 0.000 1.179 63 Y CA -0.966 57.137 58.100 0.006 0.000 1.230 63 Y CB 0.482 38.973 38.460 0.052 0.000 1.146 63 Y HN -0.012 nan 8.280 nan 0.000 0.526 64 I N 1.452 122.072 120.570 0.083 0.000 2.396 64 I HA 0.449 4.617 4.170 -0.003 0.000 0.289 64 I C 0.714 176.840 176.117 0.015 0.000 1.056 64 I CA 0.414 61.747 61.300 0.055 0.000 1.365 64 I CB 0.397 38.426 38.000 0.048 0.000 1.407 64 I HN 0.298 nan 8.210 nan 0.000 0.509 65 G N 4.839 113.649 108.800 0.018 0.000 2.321 65 G HA2 0.053 4.011 3.960 -0.003 0.000 0.298 65 G HA3 0.053 4.011 3.960 -0.003 0.000 0.298 65 G C -1.541 173.360 174.900 0.001 0.000 1.385 65 G CA -0.845 44.260 45.100 0.008 0.000 0.856 65 G HN 0.492 nan 8.290 nan 0.000 0.584 66 Q N -0.153 119.659 119.800 0.020 0.000 2.263 66 Q HA 0.396 4.735 4.340 -0.003 0.000 0.289 66 Q C 1.373 177.336 176.000 -0.062 0.000 1.061 66 Q CA 1.807 57.617 55.803 0.013 0.000 0.927 66 Q CB 0.202 28.988 28.738 0.080 0.000 1.154 66 Q HN 2.320 nan 8.270 nan 0.000 0.378 67 G N 2.816 111.571 108.800 -0.076 0.000 2.157 67 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.248 67 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.248 67 G C -0.167 174.649 174.900 -0.140 0.000 0.979 67 G CA 0.490 45.509 45.100 -0.135 0.000 0.650 67 G HN 0.630 nan 8.290 nan 0.000 0.529 68 M N -1.423 118.124 119.600 -0.087 0.000 2.262 68 M HA 0.623 5.101 4.480 -0.003 0.000 0.503 68 M C -0.334 175.963 176.300 -0.005 0.000 2.129 68 M CA -0.626 54.640 55.300 -0.057 0.000 0.869 68 M CB 0.378 32.946 32.600 -0.053 0.000 3.765 68 M HN -0.001 nan 8.290 nan 0.000 0.742 69 L N 1.203 122.450 121.223 0.040 0.000 2.456 69 L HA 0.158 4.496 4.340 -0.003 0.000 0.272 69 L C 0.672 177.567 176.870 0.041 0.000 1.189 69 L CA -0.169 54.704 54.840 0.054 0.000 0.846 69 L CB 0.875 42.998 42.059 0.107 0.000 1.111 69 L HN 0.680 nan 8.230 nan 0.000 0.475 70 S N 0.629 116.348 115.700 0.031 0.000 2.486 70 S HA 0.222 4.690 4.470 -0.003 0.000 0.220 70 S C 0.514 175.142 174.600 0.047 0.000 1.011 70 S CA 0.422 58.639 58.200 0.029 0.000 0.921 70 S CB 0.547 63.753 63.200 0.009 0.000 0.785 70 S HN 0.892 nan 8.310 nan 0.000 0.517 71 G N -0.093 108.738 108.800 0.052 0.000 2.601 71 G HA2 0.659 4.617 3.960 -0.003 0.000 0.291 71 G HA3 0.659 4.617 3.960 -0.003 0.000 0.291 71 G C -1.942 173.006 174.900 0.080 0.000 1.456 71 G CA -0.088 45.058 45.100 0.076 0.000 0.804 71 G HN 0.352 nan 8.290 nan 0.000 0.499 72 A N -1.022 121.865 122.820 0.113 0.000 2.556 72 A HA 0.736 5.055 4.320 -0.003 0.000 0.294 72 A C -0.931 176.734 177.584 0.135 0.000 1.091 72 A CA -0.546 51.559 52.037 0.112 0.000 0.704 72 A CB 1.437 20.530 19.000 0.156 0.000 1.300 72 A HN 1.474 nan 8.150 nan 0.000 0.406 73 C N 2.844 122.217 119.300 0.122 0.000 2.321 73 C HA 0.647 5.105 4.460 -0.003 0.000 0.323 73 C C -2.587 172.483 174.990 0.134 0.000 1.191 73 C CA -1.134 57.955 59.018 0.119 0.000 1.455 73 C CB 0.680 28.440 27.740 0.033 0.000 2.083 73 C HN 0.651 nan 8.230 nan 0.000 0.442 74 P HA 0.382 nan 4.420 nan 0.000 0.284 74 P C 0.132 177.483 177.300 0.085 0.000 1.253 74 P CA 0.688 63.861 63.100 0.121 0.000 0.800 74 P CB 1.284 33.044 31.700 0.099 0.000 0.961 75 G N 2.090 110.937 108.800 0.078 0.000 2.671 75 G HA2 0.320 4.278 3.960 -0.003 0.000 0.275 75 G HA3 0.320 4.278 3.960 -0.003 0.000 0.275 75 G C -0.230 174.679 174.900 0.014 0.000 1.368 75 G CA -0.446 44.678 45.100 0.040 0.000 1.044 75 G HN 0.380 nan 8.290 nan 0.000 0.543 76 E N -0.481 119.712 120.200 -0.011 0.000 2.416 76 E HA 0.063 4.412 4.350 -0.003 0.000 0.254 76 E C 0.650 177.213 176.600 -0.061 0.000 1.241 76 E CA -0.458 55.919 56.400 -0.038 0.000 0.969 76 E CB 0.470 30.143 29.700 -0.044 0.000 0.999 76 E HN 0.102 nan 8.360 nan 0.000 0.481 77 I N 2.200 122.699 120.570 -0.119 0.000 2.845 77 I HA -0.207 3.962 4.170 -0.003 0.000 0.290 77 I C 0.730 176.762 176.117 -0.142 0.000 1.202 77 I CA 0.714 61.866 61.300 -0.245 0.000 1.406 77 I CB -1.302 36.481 38.000 -0.362 0.000 1.383 77 I HN 0.461 nan 8.210 nan 0.000 0.549 78 F N 1.981 121.844 119.950 -0.145 0.000 2.825 78 F HA -0.256 4.270 4.527 -0.002 0.000 0.358 78 F C 1.157 176.679 175.800 -0.464 0.000 0.639 78 F CA 0.965 58.764 58.000 -0.335 0.000 1.153 78 F CB -2.390 36.440 39.000 -0.284 0.000 1.610 78 F HN 0.568 nan 8.300 nan 0.000 0.305 79 T N -2.995 111.496 114.554 -0.104 0.000 2.918 79 T HA 0.657 5.006 4.350 -0.003 0.000 0.286 79 T C 0.255 174.912 174.700 -0.070 0.000 1.026 79 T CA -0.035 61.980 62.100 -0.142 0.000 1.031 79 T CB 2.408 71.215 68.868 -0.100 0.000 1.046 79 T HN 0.255 nan 8.240 nan 0.000 0.479 80 S N 2.615 118.286 115.700 -0.047 0.000 2.579 80 S HA 0.367 4.835 4.470 -0.003 0.000 0.275 80 S C -2.193 172.424 174.600 0.028 0.000 1.345 80 S CA -1.186 57.034 58.200 0.034 0.000 1.031 80 S CB -0.237 63.005 63.200 0.070 0.000 0.892 80 S HN 0.727 nan 8.310 nan 0.000 0.529 81 P HA 0.171 nan 4.420 nan 0.000 0.275 81 P C -0.203 177.063 177.300 -0.056 0.000 1.227 81 P CA -0.354 62.745 63.100 -0.001 0.000 0.781 81 P CB 0.235 31.937 31.700 0.003 0.000 0.906 82 T N 0.301 114.827 114.554 -0.047 0.000 2.856 82 T HA 0.165 4.514 4.350 -0.003 0.000 0.306 82 T C -1.695 172.946 174.700 -0.099 0.000 1.062 82 T CA -1.310 60.755 62.100 -0.058 0.000 1.083 82 T CB -0.312 68.535 68.868 -0.034 0.000 0.984 82 T HN 0.232 nan 8.240 nan 0.000 0.542 83 P HA -0.055 nan 4.420 nan 0.000 0.221 83 P C 1.363 178.615 177.300 -0.081 0.000 1.150 83 P CA 0.869 63.893 63.100 -0.126 0.000 0.800 83 P CB -0.054 31.588 31.700 -0.097 0.000 0.787 84 D N 0.947 121.313 120.400 -0.057 0.000 2.149 84 D HA -0.211 4.428 4.640 -0.003 0.000 0.198 84 D C 1.488 177.805 176.300 0.028 0.000 0.990 84 D CA 1.338 55.333 54.000 -0.008 0.000 0.839 84 D CB -0.607 40.187 40.800 -0.009 0.000 0.948 84 D HN 0.172 nan 8.370 nan 0.000 0.460 85 K N 0.432 120.825 120.400 -0.011 0.000 2.009 85 K HA -0.058 4.260 4.320 -0.003 0.000 0.210 85 K C 2.557 179.046 176.600 -0.185 0.000 1.049 85 K CA 1.302 57.574 56.287 -0.025 0.000 0.929 85 K CB -0.150 32.356 32.500 0.010 0.000 0.714 85 K HN 0.212 nan 8.250 nan 0.000 0.440 86 I N 0.184 120.629 120.570 -0.209 0.000 2.208 86 I HA -0.284 3.884 4.170 -0.003 0.000 0.245 86 I C 2.316 178.311 176.117 -0.204 0.000 1.097 86 I CA 1.313 62.441 61.300 -0.287 0.000 1.363 86 I CB -0.328 37.375 38.000 -0.494 0.000 1.051 86 I HN 0.102 nan 8.210 nan 0.000 0.413 87 F N 2.022 121.820 119.950 -0.253 0.000 2.113 87 F HA -0.175 4.350 4.527 -0.003 0.000 0.297 87 F C 2.559 178.218 175.800 -0.235 0.000 1.103 87 F CA 1.552 59.430 58.000 -0.203 0.000 1.248 87 F CB -0.084 38.828 39.000 -0.147 0.000 0.999 87 F HN -0.081 nan 8.300 nan 0.000 0.475 88 E N -0.091 120.053 120.200 -0.094 0.000 2.077 88 E HA -0.238 4.110 4.350 -0.003 0.000 0.193 88 E C 2.477 178.666 176.600 -0.685 0.000 0.989 88 E CA 1.217 57.456 56.400 -0.269 0.000 0.800 88 E CB -1.327 28.357 29.700 -0.027 0.000 0.746 88 E HN 0.540 nan 8.360 nan 0.000 0.452 89 C N 0.692 119.382 119.300 -1.017 0.000 2.432 89 C HA -0.020 4.439 4.460 -0.003 0.000 0.277 89 C C 2.835 177.520 174.990 -0.507 0.000 1.249 89 C CA 1.292 59.658 59.018 -1.087 0.000 1.725 89 C CB -1.038 26.185 27.740 -0.862 0.000 2.028 89 C HN 0.471 nan 8.230 nan 0.000 0.477 90 A N -0.090 122.491 122.820 -0.397 0.000 1.940 90 A HA -0.165 4.153 4.320 -0.003 0.000 0.219 90 A C 2.248 179.644 177.584 -0.314 0.000 1.176 90 A CA 2.095 53.956 52.037 -0.292 0.000 0.631 90 A CB -0.614 18.230 19.000 -0.261 0.000 0.814 90 A HN 0.699 nan 8.150 nan 0.000 0.446 91 M N -1.749 117.600 119.600 -0.418 0.000 2.288 91 M HA -0.119 4.360 4.480 -0.003 0.000 0.266 91 M C 2.400 178.566 176.300 -0.224 0.000 1.072 91 M CA 1.604 56.693 55.300 -0.351 0.000 1.132 91 M CB -0.183 32.141 32.600 -0.459 0.000 1.386 91 M HN 0.560 nan 8.290 nan 0.000 0.432 92 Q N 0.861 120.527 119.800 -0.223 0.000 2.096 92 Q HA -0.142 4.196 4.340 -0.003 0.000 0.204 92 Q C 1.747 177.694 176.000 -0.089 0.000 0.982 92 Q CA 2.201 57.928 55.803 -0.126 0.000 0.850 92 Q CB -0.280 28.379 28.738 -0.132 0.000 0.901 92 Q HN 0.520 nan 8.270 nan 0.000 0.422 93 V N -1.852 117.994 119.914 -0.114 0.000 3.235 93 V HA 0.075 4.194 4.120 -0.003 0.000 0.259 93 V C 0.623 176.676 176.094 -0.068 0.000 1.133 93 V CA 0.558 62.818 62.300 -0.068 0.000 1.128 93 V CB -0.536 31.251 31.823 -0.059 0.000 0.757 93 V HN 0.210 nan 8.190 nan 0.000 0.469 94 D N 2.339 122.681 120.400 -0.096 0.000 2.472 94 D HA 0.188 4.827 4.640 -0.003 0.000 0.248 94 D C 1.158 177.419 176.300 -0.064 0.000 1.174 94 D CA 1.041 54.987 54.000 -0.089 0.000 0.883 94 D CB 1.220 41.951 40.800 -0.115 0.000 1.149 94 D HN 0.348 nan 8.370 nan 0.000 0.488 95 G N 2.171 110.940 108.800 -0.052 0.000 3.434 95 G HA2 0.385 4.343 3.960 -0.003 0.000 0.258 95 G HA3 0.385 4.343 3.960 -0.003 0.000 0.258 95 G C 1.061 175.936 174.900 -0.041 0.000 1.128 95 G CA 0.166 45.242 45.100 -0.039 0.000 0.792 95 G HN 0.897 nan 8.290 nan 0.000 0.539 96 G N 0.346 109.114 108.800 -0.053 0.000 2.175 96 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.244 96 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.244 96 G C 0.806 175.672 174.900 -0.057 0.000 0.982 96 G CA 0.385 45.453 45.100 -0.053 0.000 0.641 96 G HN 0.415 nan 8.290 nan 0.000 0.527 97 E N 0.542 120.707 120.200 -0.059 0.000 2.498 97 E HA 0.447 4.796 4.350 -0.003 0.000 0.203 97 E C 1.281 177.827 176.600 -0.090 0.000 1.013 97 E CA 0.781 57.143 56.400 -0.063 0.000 0.927 97 E CB 0.666 30.340 29.700 -0.043 0.000 1.012 97 E HN 1.810 nan 8.360 nan 0.000 0.482 98 G N 0.236 108.977 108.800 -0.099 0.000 2.612 98 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.686 98 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.686 98 G C -0.875 173.972 174.900 -0.088 0.000 1.274 98 G CA -0.581 44.446 45.100 -0.121 0.000 0.849 98 G HN 0.020 nan 8.290 nan 0.000 0.595 99 V N 0.554 120.418 119.914 -0.083 0.000 2.604 99 V HA 0.740 4.859 4.120 -0.003 0.000 0.305 99 V C -0.098 175.985 176.094 -0.019 0.000 1.043 99 V CA -0.778 61.490 62.300 -0.054 0.000 0.888 99 V CB 1.654 33.434 31.823 -0.071 0.000 0.995 99 V HN 1.075 nan 8.190 nan 0.000 0.429 100 L N 5.480 126.704 121.223 0.002 0.000 2.305 100 L HA 0.642 4.980 4.340 -0.003 0.000 0.284 100 L C -1.002 175.895 176.870 0.045 0.000 1.013 100 L CA -0.146 54.713 54.840 0.031 0.000 0.819 100 L CB 1.294 43.367 42.059 0.022 0.000 1.227 100 L HN 0.484 nan 8.230 nan 0.000 0.417 101 L N 6.710 127.980 121.223 0.079 0.000 2.265 101 L HA 0.461 4.799 4.340 -0.003 0.000 0.289 101 L C -0.288 176.578 176.870 -0.006 0.000 1.033 101 L CA 0.158 55.050 54.840 0.087 0.000 0.814 101 L CB 1.134 43.319 42.059 0.210 0.000 1.203 101 L HN 0.485 nan 8.230 nan 0.000 0.423 102 I N 5.209 125.725 120.570 -0.089 0.000 2.304 102 I HA 0.348 4.516 4.170 -0.003 0.000 0.291 102 I C -0.335 175.587 176.117 -0.326 0.000 1.018 102 I CA -0.036 61.189 61.300 -0.124 0.000 1.260 102 I CB 0.700 38.669 38.000 -0.051 0.000 1.390 102 I HN 0.420 nan 8.210 nan 0.000 0.475 103 I N 7.039 127.443 120.570 -0.277 0.000 2.389 103 I HA 0.314 4.482 4.170 -0.003 0.000 0.288 103 I C -0.069 175.982 176.117 -0.110 0.000 0.999 103 I CA -0.846 60.213 61.300 -0.401 0.000 1.129 103 I CB 1.160 38.937 38.000 -0.372 0.000 1.288 103 I HN 0.431 nan 8.210 nan 0.000 0.444 104 K N 3.545 123.947 120.400 0.002 0.000 2.326 104 K HA 0.088 4.406 4.320 -0.003 0.000 0.275 104 K C 0.099 176.753 176.600 0.091 0.000 1.018 104 K CA -0.414 55.959 56.287 0.143 0.000 0.962 104 K CB 0.529 33.262 32.500 0.388 0.000 0.953 104 K HN 0.382 nan 8.250 nan 0.000 0.475 105 N N 3.046 121.677 118.700 -0.116 0.000 2.739 105 N HA 0.040 4.778 4.740 -0.003 0.000 0.266 105 N C -1.758 173.449 175.510 -0.505 0.000 1.168 105 N CA 0.140 53.059 53.050 -0.219 0.000 1.055 105 N CB -0.212 38.155 38.487 -0.199 0.000 1.393 105 N HN 0.328 nan 8.380 nan 0.000 0.514 106 Y N -0.627 119.725 120.300 0.087 0.000 2.462 106 Y HA 0.201 4.749 4.550 -0.003 0.000 0.346 106 Y C 1.928 177.882 175.900 0.090 0.000 0.976 106 Y CA -0.907 57.266 58.100 0.122 0.000 1.044 106 Y CB 1.585 40.151 38.460 0.176 0.000 1.230 106 Y HN 0.326 nan 8.280 nan 0.000 0.455 107 T N -2.091 112.595 114.554 0.220 0.000 2.759 107 T HA -0.178 4.170 4.350 -0.003 0.000 0.269 107 T C 1.994 176.768 174.700 0.123 0.000 1.042 107 T CA 1.631 63.808 62.100 0.128 0.000 1.140 107 T CB -0.714 68.222 68.868 0.112 0.000 0.864 107 T HN 0.888 nan 8.240 nan 0.000 0.455 108 G N 1.371 110.257 108.800 0.144 0.000 2.418 108 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.217 108 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.217 108 G C 1.290 176.276 174.900 0.143 0.000 1.158 108 G CA 1.010 46.169 45.100 0.099 0.000 0.771 108 G HN 0.519 nan 8.290 nan 0.000 0.545 109 D N 0.355 120.888 120.400 0.221 0.000 2.149 109 D HA -0.044 4.594 4.640 -0.003 0.000 0.201 109 D C 2.545 179.038 176.300 0.323 0.000 0.972 109 D CA 0.159 54.357 54.000 0.331 0.000 0.835 109 D CB -0.024 40.982 40.800 0.344 0.000 0.966 109 D HN 0.173 nan 8.370 nan 0.000 0.476 110 I N 0.436 121.115 120.570 0.181 0.000 2.127 110 I HA -0.208 3.960 4.170 -0.003 0.000 0.241 110 I C 2.209 178.370 176.117 0.074 0.000 1.075 110 I CA 0.802 62.157 61.300 0.092 0.000 1.334 110 I CB -0.902 37.101 38.000 0.005 0.000 1.040 110 I HN 0.077 nan 8.210 nan 0.000 0.405 111 L N 1.070 122.325 121.223 0.054 0.000 1.971 111 L HA -0.248 4.090 4.340 -0.003 0.000 0.215 111 L C 2.308 179.209 176.870 0.051 0.000 1.072 111 L CA 1.896 56.751 54.840 0.024 0.000 0.758 111 L CB -1.427 40.644 42.059 0.021 0.000 0.889 111 L HN 0.285 nan 8.230 nan 0.000 0.433 112 N N -1.051 117.693 118.700 0.072 0.000 2.084 112 N HA -0.169 4.569 4.740 -0.003 0.000 0.190 112 N C 1.893 177.392 175.510 -0.017 0.000 1.030 112 N CA 1.316 54.370 53.050 0.007 0.000 0.849 112 N CB -0.547 37.921 38.487 -0.032 0.000 1.012 112 N HN 0.221 nan 8.380 nan 0.000 0.423 113 F N 1.785 121.763 119.950 0.046 0.000 2.171 113 F HA -0.087 4.438 4.527 -0.003 0.000 0.300 113 F C 2.335 178.204 175.800 0.115 0.000 1.090 113 F CA 1.058 59.100 58.000 0.071 0.000 1.293 113 F CB -0.148 38.901 39.000 0.082 0.000 1.013 113 F HN 0.118 nan 8.300 nan 0.000 0.486 114 E N -0.574 119.782 120.200 0.261 0.000 2.051 114 E HA -0.181 4.168 4.350 -0.003 0.000 0.192 114 E C 2.166 178.931 176.600 0.274 0.000 0.991 114 E CA 1.812 58.379 56.400 0.279 0.000 0.799 114 E CB -0.335 29.302 29.700 -0.104 0.000 0.748 114 E HN 0.299 nan 8.360 nan 0.000 0.449 115 T N 0.915 115.543 114.554 0.123 0.000 2.635 115 T HA -0.226 4.123 4.350 -0.003 0.000 0.267 115 T C 1.972 176.693 174.700 0.035 0.000 1.040 115 T CA 1.509 63.649 62.100 0.068 0.000 1.156 115 T CB -0.292 68.583 68.868 0.012 0.000 0.863 115 T HN 0.269 nan 8.240 nan 0.000 0.430 116 A N 0.989 123.820 122.820 0.019 0.000 1.933 116 A HA -0.109 4.209 4.320 -0.003 0.000 0.218 116 A C 2.564 180.165 177.584 0.029 0.000 1.175 116 A CA 2.059 54.117 52.037 0.035 0.000 0.628 116 A CB -1.209 17.771 19.000 -0.033 0.000 0.814 116 A HN 0.481 nan 8.150 nan 0.000 0.444 117 T N -0.023 114.525 114.554 -0.011 0.000 2.652 117 T HA -0.163 4.185 4.350 -0.003 0.000 0.267 117 T C 1.790 176.163 174.700 -0.546 0.000 1.039 117 T CA 1.669 63.639 62.100 -0.216 0.000 1.153 117 T CB -0.290 68.496 68.868 -0.136 0.000 0.863 117 T HN 0.632 nan 8.240 nan 0.000 0.428 118 E N 0.616 120.505 120.200 -0.518 0.000 2.049 118 E HA -0.116 4.232 4.350 -0.003 0.000 0.198 118 E C 2.312 178.808 176.600 -0.174 0.000 1.007 118 E CA 0.992 57.058 56.400 -0.556 0.000 0.809 118 E CB -0.345 29.258 29.700 -0.162 0.000 0.749 118 E HN 0.355 nan 8.360 nan 0.000 0.450 119 L N 0.786 121.986 121.223 -0.038 0.000 2.079 119 L HA -0.236 4.102 4.340 -0.003 0.000 0.210 119 L C 2.505 179.495 176.870 0.201 0.000 1.081 119 L CA 0.888 55.774 54.840 0.076 0.000 0.752 119 L CB -0.240 41.830 42.059 0.019 0.000 0.896 119 L HN 0.233 nan 8.230 nan 0.000 0.433 120 L N -1.187 120.122 121.223 0.143 0.000 2.012 120 L HA -0.317 4.021 4.340 -0.003 0.000 0.210 120 L C 2.567 179.441 176.870 0.007 0.000 1.073 120 L CA 1.586 56.445 54.840 0.031 0.000 0.748 120 L CB -0.680 41.326 42.059 -0.089 0.000 0.891 120 L HN 0.349 nan 8.230 nan 0.000 0.431 121 H N 0.251 119.254 119.070 -0.111 0.000 2.289 121 H HA -0.222 4.333 4.556 -0.003 0.000 0.296 121 H C 1.833 177.197 175.328 0.060 0.000 1.091 121 H CA 2.219 58.269 56.048 0.004 0.000 1.274 121 H CB -0.005 29.803 29.762 0.076 0.000 1.364 121 H HN 0.264 nan 8.280 nan 0.000 0.490 122 D N -0.572 119.900 120.400 0.119 0.000 2.263 122 D HA -0.085 4.553 4.640 -0.003 0.000 0.208 122 D C 1.717 178.035 176.300 0.029 0.000 0.971 122 D CA 1.156 55.202 54.000 0.076 0.000 0.867 122 D CB -0.139 40.735 40.800 0.122 0.000 0.929 122 D HN 0.361 nan 8.370 nan 0.000 0.492 123 S N -1.077 114.652 115.700 0.049 0.000 2.593 123 S HA 0.285 4.753 4.470 -0.003 0.000 0.217 123 S C 1.618 176.203 174.600 -0.024 0.000 0.966 123 S CA 0.500 58.731 58.200 0.052 0.000 0.914 123 S CB 0.982 64.264 63.200 0.138 0.000 0.776 123 S HN 0.444 nan 8.310 nan 0.000 0.523 124 G N 0.771 109.525 108.800 -0.077 0.000 2.184 124 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.206 124 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.206 124 G C 0.007 174.837 174.900 -0.116 0.000 0.995 124 G CA -0.263 44.775 45.100 -0.104 0.000 0.651 124 G HN 0.361 nan 8.290 nan 0.000 0.511 125 V N 1.610 121.453 119.914 -0.118 0.000 2.432 125 V HA 0.385 4.503 4.120 -0.003 0.000 0.271 125 V C 0.951 176.983 176.094 -0.104 0.000 1.046 125 V CA -0.409 61.818 62.300 -0.123 0.000 0.945 125 V CB 1.493 33.224 31.823 -0.152 0.000 0.992 125 V HN 0.376 nan 8.190 nan 0.000 0.471 126 K N 4.006 124.324 120.400 -0.136 0.000 2.412 126 K HA 0.441 4.760 4.320 -0.003 0.000 0.284 126 K C -0.837 175.656 176.600 -0.178 0.000 1.046 126 K CA 0.094 56.255 56.287 -0.209 0.000 0.999 126 K CB 0.816 33.120 32.500 -0.326 0.000 0.941 126 K HN 0.513 nan 8.250 nan 0.000 0.474 127 V N 2.989 122.850 119.914 -0.088 0.000 3.048 127 V HA 0.615 4.733 4.120 -0.003 0.000 0.303 127 V C -1.151 175.064 176.094 0.202 0.000 1.214 127 V CA -0.174 62.132 62.300 0.010 0.000 0.984 127 V CB 2.294 34.099 31.823 -0.029 0.000 1.054 127 V HN 1.007 nan 8.190 nan 0.000 0.430 128 T N 2.508 117.176 114.554 0.189 0.000 2.648 128 T HA 0.740 5.088 4.350 -0.003 0.000 0.304 128 T C -1.004 173.837 174.700 0.235 0.000 1.312 128 T CA 0.361 62.642 62.100 0.303 0.000 1.023 128 T CB 1.792 70.886 68.868 0.376 0.000 1.612 128 T HN 1.475 nan 8.240 nan 0.000 0.487 129 T N -0.615 114.117 114.554 0.296 0.000 2.909 129 T HA 0.764 5.112 4.350 -0.003 0.000 0.299 129 T C -1.296 173.582 174.700 0.297 0.000 1.073 129 T CA -0.654 61.633 62.100 0.312 0.000 0.999 129 T CB 1.456 70.603 68.868 0.464 0.000 1.098 129 T HN 0.498 nan 8.240 nan 0.000 0.477 130 V N 2.242 122.289 119.914 0.222 0.000 2.487 130 V HA 0.557 4.675 4.120 -0.003 0.000 0.298 130 V C -0.260 175.981 176.094 0.244 0.000 1.028 130 V CA -0.813 61.629 62.300 0.237 0.000 0.860 130 V CB 1.797 33.673 31.823 0.087 0.000 0.991 130 V HN 0.925 nan 8.190 nan 0.000 0.427 131 V N 5.727 125.849 119.914 0.347 0.000 2.427 131 V HA 0.473 4.591 4.120 -0.003 0.000 0.286 131 V C -0.151 176.003 176.094 0.101 0.000 1.034 131 V CA -0.546 61.838 62.300 0.140 0.000 0.893 131 V CB 1.729 33.578 31.823 0.044 0.000 0.982 131 V HN 0.573 nan 8.190 nan 0.000 0.452 132 I N 5.161 125.754 120.570 0.039 0.000 2.321 132 I HA 0.413 4.581 4.170 -0.003 0.000 0.291 132 I C -0.222 175.880 176.117 -0.025 0.000 0.998 132 I CA -0.413 60.900 61.300 0.022 0.000 1.227 132 I CB 1.409 39.428 38.000 0.032 0.000 1.368 132 I HN 0.791 nan 8.210 nan 0.000 0.466 133 D N 4.561 124.944 120.400 -0.029 0.000 2.879 133 D HA 0.062 4.700 4.640 -0.003 0.000 0.351 133 D C 0.311 176.547 176.300 -0.107 0.000 1.239 133 D CA -0.395 53.560 54.000 -0.074 0.000 0.771 133 D CB 0.227 41.012 40.800 -0.026 0.000 1.176 133 D HN 0.476 nan 8.370 nan 0.000 0.496 134 D N -1.278 119.058 120.400 -0.105 0.000 2.333 134 D HA -0.088 4.551 4.640 -0.003 0.000 0.208 134 D C 0.118 176.339 176.300 -0.132 0.000 0.984 134 D CA -0.114 53.814 54.000 -0.121 0.000 0.873 134 D CB 0.126 40.879 40.800 -0.080 0.000 0.935 134 D HN 0.193 nan 8.370 nan 0.000 0.521 135 D N 1.518 121.832 120.400 -0.142 0.000 2.371 135 D HA -0.019 4.620 4.640 -0.003 0.000 0.256 135 D C 1.520 177.706 176.300 -0.191 0.000 1.193 135 D CA -0.186 53.729 54.000 -0.142 0.000 0.881 135 D CB 1.725 42.444 40.800 -0.134 0.000 1.143 135 D HN -0.018 nan 8.370 nan 0.000 0.473 136 V N 2.427 122.245 119.914 -0.161 0.000 3.541 136 V HA 0.194 4.312 4.120 -0.003 0.000 0.267 136 V C 1.762 177.752 176.094 -0.173 0.000 1.213 136 V CA 0.946 63.139 62.300 -0.178 0.000 1.149 136 V CB -0.219 31.548 31.823 -0.094 0.000 0.822 136 V HN 0.483 nan 8.190 nan 0.000 0.462 137 A N 0.620 123.341 122.820 -0.166 0.000 1.872 137 A HA 0.304 4.622 4.320 -0.003 0.000 0.214 137 A C 1.153 178.668 177.584 -0.116 0.000 1.187 137 A CA 1.661 53.613 52.037 -0.142 0.000 0.614 137 A CB -0.189 18.703 19.000 -0.180 0.000 0.826 137 A HN 0.598 nan 8.150 nan 0.000 0.442 138 V N 0.127 119.961 119.914 -0.134 0.000 2.638 138 V HA 0.305 4.423 4.120 -0.003 0.000 0.306 138 V C -0.419 175.598 176.094 -0.128 0.000 1.052 138 V CA -0.950 61.283 62.300 -0.110 0.000 0.885 138 V CB 1.840 33.603 31.823 -0.100 0.000 0.999 138 V HN 0.367 nan 8.190 nan 0.000 0.424 139 K N 2.390 122.731 120.400 -0.100 0.000 2.205 139 K HA 0.326 4.644 4.320 -0.003 0.000 0.279 139 K C -0.493 176.070 176.600 -0.061 0.000 1.027 139 K CA -0.192 56.049 56.287 -0.078 0.000 0.932 139 K CB 0.522 33.002 32.500 -0.034 0.000 1.032 139 K HN 0.809 nan 8.250 nan 0.000 0.466 140 D N 1.338 121.705 120.400 -0.056 0.000 2.718 140 D HA -0.160 4.478 4.640 -0.003 0.000 0.242 140 D C -0.108 176.155 176.300 -0.062 0.000 1.123 140 D CA 0.744 54.715 54.000 -0.048 0.000 0.690 140 D CB -1.090 39.689 40.800 -0.034 0.000 1.059 140 D HN 0.430 nan 8.370 nan 0.000 0.429 141 S N -0.999 114.656 115.700 -0.075 0.000 2.650 141 S HA 0.220 4.689 4.470 -0.003 0.000 0.251 141 S C 2.081 176.599 174.600 -0.137 0.000 1.325 141 S CA -0.415 57.725 58.200 -0.100 0.000 0.967 141 S CB 0.504 63.654 63.200 -0.083 0.000 1.000 141 S HN 0.335 nan 8.310 nan 0.000 0.584 142 L N -0.128 120.936 121.223 -0.266 0.000 2.046 142 L HA -0.102 4.236 4.340 -0.003 0.000 0.208 142 L C 0.870 177.477 176.870 -0.439 0.000 1.077 142 L CA 1.572 56.119 54.840 -0.487 0.000 0.747 142 L CB -0.407 41.123 42.059 -0.882 0.000 0.896 142 L HN 0.723 nan 8.230 nan 0.000 0.432 143 Y N -1.704 118.664 120.300 0.113 0.000 2.696 143 Y HA 0.262 4.810 4.550 -0.003 0.000 0.260 143 Y C 0.122 176.120 175.900 0.163 0.000 1.165 143 Y CA -0.570 57.626 58.100 0.160 0.000 1.189 143 Y CB 0.757 39.355 38.460 0.230 0.000 1.180 143 Y HN -0.122 nan 8.280 nan 0.000 0.538 144 T N 1.099 115.735 114.554 0.136 0.000 2.971 144 T HA 0.620 4.969 4.350 -0.003 0.000 0.304 144 T C -0.624 174.069 174.700 -0.011 0.000 1.038 144 T CA -0.722 61.395 62.100 0.028 0.000 1.007 144 T CB 1.646 70.459 68.868 -0.092 0.000 1.055 144 T HN 0.161 nan 8.240 nan 0.000 0.451 145 A N 2.352 125.160 122.820 -0.020 0.000 2.279 145 A HA 0.833 5.151 4.320 -0.003 0.000 0.306 145 A C 1.056 178.618 177.584 -0.036 0.000 1.300 145 A CA 0.522 52.543 52.037 -0.028 0.000 0.925 145 A CB -0.633 18.351 19.000 -0.027 0.000 1.152 145 A HN 1.620 nan 8.150 nan 0.000 0.544 146 G N 2.465 111.254 108.800 -0.019 0.000 2.513 146 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.227 146 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.227 146 G C -0.222 174.644 174.900 -0.057 0.000 1.176 146 G CA -0.283 44.831 45.100 0.023 0.000 0.967 146 G HN 0.926 nan 8.290 nan 0.000 0.587 147 R N 0.599 121.040 120.500 -0.098 0.000 2.514 147 R HA 0.557 4.896 4.340 -0.003 0.000 0.301 147 R C 0.493 176.652 176.300 -0.236 0.000 0.962 147 R CA -0.811 55.160 56.100 -0.215 0.000 0.882 147 R CB 1.381 31.462 30.300 -0.365 0.000 1.143 147 R HN 0.572 nan 8.270 nan 0.000 0.452 148 R N 0.314 120.655 120.500 -0.265 0.000 2.694 148 R HA 0.150 4.488 4.340 -0.003 0.000 0.268 148 R C 0.490 176.615 176.300 -0.292 0.000 1.061 148 R CA -0.022 55.839 56.100 -0.397 0.000 1.133 148 R CB 0.390 30.558 30.300 -0.221 0.000 1.020 148 R HN 0.664 nan 8.270 nan 0.000 0.475 149 G N 0.841 109.441 108.800 -0.333 0.000 2.335 149 G HA2 0.475 4.434 3.960 -0.003 0.000 0.316 149 G HA3 0.475 4.434 3.960 -0.003 0.000 0.316 149 G C -0.114 174.838 174.900 0.086 0.000 1.129 149 G CA -0.484 44.575 45.100 -0.068 0.000 0.899 149 G HN 0.462 nan 8.290 nan 0.000 0.448 150 V N -0.055 119.886 119.914 0.045 0.000 4.306 150 V HA 0.819 4.938 4.120 -0.003 0.000 0.303 150 V C 1.877 178.000 176.094 0.049 0.000 1.454 150 V CA 0.149 62.479 62.300 0.050 0.000 0.910 150 V CB 0.603 32.431 31.823 0.009 0.000 1.241 150 V HN 0.908 nan 8.190 nan 0.000 0.466 151 A N 0.023 122.871 122.820 0.047 0.000 2.131 151 A HA -0.174 4.144 4.320 -0.003 0.000 0.220 151 A C 1.780 179.390 177.584 0.043 0.000 1.158 151 A CA 2.386 54.462 52.037 0.064 0.000 0.665 151 A CB -1.431 17.624 19.000 0.091 0.000 0.795 151 A HN 0.943 nan 8.150 nan 0.000 0.460 152 N N 0.011 118.729 118.700 0.029 0.000 2.289 152 N HA -0.114 4.624 4.740 -0.003 0.000 0.184 152 N C 1.525 177.048 175.510 0.021 0.000 1.016 152 N CA 1.817 54.878 53.050 0.019 0.000 0.872 152 N CB -0.521 37.966 38.487 -0.000 0.000 0.973 152 N HN 0.446 nan 8.380 nan 0.000 0.433 153 T N -0.585 113.989 114.554 0.033 0.000 2.721 153 T HA -0.138 4.210 4.350 -0.003 0.000 0.268 153 T C 1.901 176.597 174.700 -0.006 0.000 1.038 153 T CA 1.504 63.632 62.100 0.048 0.000 1.145 153 T CB -0.397 68.537 68.868 0.110 0.000 0.858 153 T HN 0.048 nan 8.240 nan 0.000 0.459 154 V N 1.328 121.205 119.914 -0.062 0.000 2.358 154 V HA -0.085 4.034 4.120 -0.003 0.000 0.246 154 V C 2.449 178.474 176.094 -0.116 0.000 1.047 154 V CA 1.380 63.543 62.300 -0.229 0.000 1.035 154 V CB -0.703 30.986 31.823 -0.223 0.000 0.658 154 V HN 0.460 nan 8.190 nan 0.000 0.452 155 L N -0.776 120.456 121.223 0.014 0.000 2.109 155 L HA -0.101 4.238 4.340 -0.003 0.000 0.207 155 L C 2.348 179.290 176.870 0.120 0.000 1.086 155 L CA 1.475 56.403 54.840 0.147 0.000 0.760 155 L CB -0.492 41.638 42.059 0.118 0.000 0.910 155 L HN 0.249 nan 8.230 nan 0.000 0.437 156 I N -0.194 120.408 120.570 0.053 0.000 2.286 156 I HA -0.220 3.949 4.170 -0.003 0.000 0.245 156 I C 2.441 178.569 176.117 0.019 0.000 1.104 156 I CA 1.071 62.398 61.300 0.044 0.000 1.397 156 I CB -0.183 37.837 38.000 0.033 0.000 1.072 156 I HN 0.211 nan 8.210 nan 0.000 0.417 157 E N 0.703 120.895 120.200 -0.014 0.000 2.097 157 E HA -0.327 4.022 4.350 -0.003 0.000 0.196 157 E C 2.055 178.617 176.600 -0.064 0.000 1.000 157 E CA 1.554 57.931 56.400 -0.038 0.000 0.804 157 E CB -0.024 29.636 29.700 -0.067 0.000 0.740 157 E HN 0.213 nan 8.360 nan 0.000 0.454 158 K N 0.987 121.334 120.400 -0.088 0.000 2.025 158 K HA -0.126 4.193 4.320 -0.003 0.000 0.207 158 K C 1.873 178.442 176.600 -0.051 0.000 1.049 158 K CA 1.227 57.435 56.287 -0.131 0.000 0.933 158 K CB -0.288 32.080 32.500 -0.219 0.000 0.714 158 K HN 0.063 nan 8.250 nan 0.000 0.438 159 L N 0.012 121.268 121.223 0.056 0.000 2.072 159 L HA -0.091 4.247 4.340 -0.003 0.000 0.205 159 L C 2.238 179.130 176.870 0.037 0.000 1.079 159 L CA 0.680 55.572 54.840 0.088 0.000 0.752 159 L CB -0.325 41.825 42.059 0.153 0.000 0.906 159 L HN -0.022 nan 8.230 nan 0.000 0.436 160 V N 0.011 119.939 119.914 0.022 0.000 2.548 160 V HA -0.123 3.995 4.120 -0.003 0.000 0.249 160 V C 2.633 178.723 176.094 -0.007 0.000 1.055 160 V CA 1.682 63.987 62.300 0.010 0.000 1.065 160 V CB -1.345 30.484 31.823 0.009 0.000 0.681 160 V HN 0.540 nan 8.190 nan 0.000 0.462 161 G N 0.220 109.006 108.800 -0.025 0.000 2.446 161 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.217 161 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.217 161 G C 1.786 176.657 174.900 -0.048 0.000 1.168 161 G CA 1.231 46.305 45.100 -0.043 0.000 0.771 161 G HN 0.602 nan 8.290 nan 0.000 0.551 162 A N 1.236 124.023 122.820 -0.054 0.000 1.883 162 A HA 0.196 4.515 4.320 -0.003 0.000 0.217 162 A C 2.866 180.442 177.584 -0.014 0.000 1.186 162 A CA 2.551 54.562 52.037 -0.042 0.000 0.624 162 A CB -0.962 18.020 19.000 -0.030 0.000 0.822 162 A HN 0.910 nan 8.150 nan 0.000 0.444 163 A N -0.206 122.614 122.820 -0.000 0.000 1.883 163 A HA 0.101 4.420 4.320 -0.003 0.000 0.217 163 A C 2.525 180.109 177.584 0.000 0.000 1.186 163 A CA 2.378 54.419 52.037 0.007 0.000 0.624 163 A CB -1.076 17.931 19.000 0.012 0.000 0.822 163 A HN 1.127 nan 8.150 nan 0.000 0.444 164 A N -0.395 122.422 122.820 -0.005 0.000 1.898 164 A HA -0.128 4.190 4.320 -0.003 0.000 0.216 164 A C 1.978 179.557 177.584 -0.009 0.000 1.181 164 A CA 2.108 54.140 52.037 -0.007 0.000 0.620 164 A CB -0.461 18.533 19.000 -0.010 0.000 0.819 164 A HN 0.573 nan 8.150 nan 0.000 0.442 165 E N 0.204 120.395 120.200 -0.014 0.000 2.150 165 E HA -0.176 4.173 4.350 -0.003 0.000 0.193 165 E C 2.058 178.655 176.600 -0.005 0.000 0.985 165 E CA 1.378 57.771 56.400 -0.012 0.000 0.814 165 E CB -0.281 29.405 29.700 -0.024 0.000 0.752 165 E HN 0.570 nan 8.360 nan 0.000 0.466 166 R N -0.865 119.634 120.500 -0.002 0.000 2.189 166 R HA -0.059 4.280 4.340 -0.003 0.000 0.223 166 R C 0.916 177.218 176.300 0.005 0.000 1.092 166 R CA 1.247 57.350 56.100 0.004 0.000 0.989 166 R CB -0.128 30.177 30.300 0.008 0.000 0.876 166 R HN 0.330 nan 8.270 nan 0.000 0.457 167 G N 0.366 109.167 108.800 0.002 0.000 2.154 167 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.186 167 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.186 167 G C -0.780 174.121 174.900 0.003 0.000 1.000 167 G CA -0.030 45.071 45.100 0.001 0.000 0.664 167 G HN 0.380 nan 8.290 nan 0.000 0.513 168 D N 1.476 121.878 120.400 0.004 0.000 2.423 168 D HA 0.442 5.080 4.640 -0.003 0.000 0.238 168 D C 1.411 177.714 176.300 0.006 0.000 1.142 168 D CA 0.879 54.883 54.000 0.007 0.000 0.884 168 D CB 1.143 41.948 40.800 0.009 0.000 1.199 168 D HN 0.601 nan 8.370 nan 0.000 0.438 169 S N 1.048 116.754 115.700 0.010 0.000 2.596 169 S HA 0.011 4.480 4.470 -0.003 0.000 0.260 169 S C 1.199 175.809 174.600 0.017 0.000 1.336 169 S CA -0.752 57.456 58.200 0.013 0.000 0.993 169 S CB 0.693 63.908 63.200 0.025 0.000 0.923 169 S HN 0.412 nan 8.310 nan 0.000 0.567 170 L N 0.765 121.998 121.223 0.016 0.000 2.042 170 L HA -0.082 4.257 4.340 -0.003 0.000 0.210 170 L C 1.907 178.817 176.870 0.066 0.000 1.076 170 L CA 2.063 56.916 54.840 0.021 0.000 0.749 170 L CB -1.117 40.924 42.059 -0.030 0.000 0.893 170 L HN 0.771 nan 8.230 nan 0.000 0.432 171 D N -0.099 120.363 120.400 0.103 0.000 2.097 171 D HA -0.179 4.459 4.640 -0.003 0.000 0.195 171 D C 2.155 178.471 176.300 0.028 0.000 0.989 171 D CA 1.577 55.629 54.000 0.087 0.000 0.827 171 D CB -0.172 40.679 40.800 0.085 0.000 0.966 171 D HN 0.516 nan 8.370 nan 0.000 0.456 172 A N 0.822 123.656 122.820 0.024 0.000 1.908 172 A HA -0.197 4.122 4.320 -0.003 0.000 0.218 172 A C 2.617 180.202 177.584 0.003 0.000 1.181 172 A CA 1.417 53.459 52.037 0.009 0.000 0.627 172 A CB -0.986 18.021 19.000 0.012 0.000 0.818 172 A HN 0.344 nan 8.150 nan 0.000 0.445 173 C N -1.071 118.233 119.300 0.007 0.000 2.429 173 C HA 0.048 4.507 4.460 -0.003 0.000 0.277 173 C C 3.324 178.310 174.990 -0.007 0.000 1.262 173 C CA 0.802 59.822 59.018 0.003 0.000 1.733 173 C CB -1.402 26.341 27.740 0.005 0.000 2.010 173 C HN 0.707 nan 8.230 nan 0.000 0.483 174 A N 0.618 123.432 122.820 -0.011 0.000 1.873 174 A HA -0.194 4.125 4.320 -0.003 0.000 0.215 174 A C 1.984 179.506 177.584 -0.103 0.000 1.186 174 A CA 1.734 53.742 52.037 -0.049 0.000 0.616 174 A CB -0.622 18.357 19.000 -0.036 0.000 0.823 174 A HN 0.682 nan 8.150 nan 0.000 0.442 175 E N -0.720 119.429 120.200 -0.086 0.000 2.118 175 E HA -0.198 4.150 4.350 -0.003 0.000 0.195 175 E C 1.928 178.493 176.600 -0.059 0.000 0.992 175 E CA 1.264 57.608 56.400 -0.093 0.000 0.804 175 E CB -0.254 29.411 29.700 -0.059 0.000 0.741 175 E HN 0.526 nan 8.360 nan 0.000 0.458 176 L N 0.553 121.757 121.223 -0.031 0.000 2.017 176 L HA -0.051 4.287 4.340 -0.003 0.000 0.208 176 L C 2.167 179.031 176.870 -0.009 0.000 1.073 176 L CA 2.233 57.068 54.840 -0.010 0.000 0.745 176 L CB -0.934 41.128 42.059 0.005 0.000 0.894 176 L HN 0.106 nan 8.230 nan 0.000 0.432 177 G N -0.393 108.396 108.800 -0.018 0.000 2.491 177 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.218 177 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.218 177 G C 1.713 176.606 174.900 -0.011 0.000 1.180 177 G CA 1.112 46.207 45.100 -0.009 0.000 0.774 177 G HN 0.459 nan 8.290 nan 0.000 0.562 178 R N 0.151 120.616 120.500 -0.059 0.000 2.115 178 R HA 0.078 4.416 4.340 -0.003 0.000 0.230 178 R C 2.502 178.802 176.300 0.000 0.000 1.111 178 R CA 1.160 57.233 56.100 -0.046 0.000 0.976 178 R CB -0.222 29.948 30.300 -0.217 0.000 0.870 178 R HN 0.362 nan 8.270 nan 0.000 0.445 179 K N 1.415 121.807 120.400 -0.013 0.000 2.026 179 K HA -0.108 4.211 4.320 -0.003 0.000 0.208 179 K C 1.981 178.589 176.600 0.013 0.000 1.048 179 K CA 1.184 57.474 56.287 0.005 0.000 0.929 179 K CB -0.055 32.446 32.500 0.002 0.000 0.713 179 K HN 0.088 nan 8.250 nan 0.000 0.439 180 L N 1.016 122.247 121.223 0.013 0.000 2.131 180 L HA -0.191 4.148 4.340 -0.003 0.000 0.210 180 L C 2.280 179.150 176.870 0.001 0.000 1.092 180 L CA 1.300 56.149 54.840 0.015 0.000 0.759 180 L CB -0.605 41.469 42.059 0.026 0.000 0.903 180 L HN 0.346 nan 8.230 nan 0.000 0.435 181 N N 0.302 119.009 118.700 0.012 0.000 2.223 181 N HA -0.180 4.558 4.740 -0.003 0.000 0.185 181 N C 1.483 176.981 175.510 -0.020 0.000 1.016 181 N CA 1.069 54.123 53.050 0.008 0.000 0.863 181 N CB -0.012 38.508 38.487 0.056 0.000 0.983 181 N HN 0.227 nan 8.380 nan 0.000 0.429 182 N N 0.013 118.713 118.700 0.001 0.000 2.461 182 N HA 0.010 4.748 4.740 -0.003 0.000 0.188 182 N C 0.109 175.594 175.510 -0.042 0.000 1.134 182 N CA 0.487 53.535 53.050 -0.003 0.000 0.878 182 N CB 0.309 38.817 38.487 0.036 0.000 0.972 182 N HN 0.572 nan 8.380 nan 0.000 0.456 183 Q N -0.589 119.175 119.800 -0.060 0.000 2.139 183 Q HA 0.286 4.625 4.340 -0.003 0.000 0.219 183 Q C 0.330 176.284 176.000 -0.076 0.000 0.805 183 Q CA -0.289 55.507 55.803 -0.012 0.000 1.024 183 Q CB 1.595 30.359 28.738 0.042 0.000 1.163 183 Q HN 0.043 nan 8.270 nan 0.000 0.485 184 G N 0.406 109.032 108.800 -0.289 0.000 2.452 184 G HA2 0.584 4.542 3.960 -0.003 0.000 0.324 184 G HA3 0.584 4.542 3.960 -0.003 0.000 0.324 184 G C -1.148 173.459 174.900 -0.489 0.000 1.214 184 G CA -0.257 44.719 45.100 -0.207 0.000 0.947 184 G HN 0.164 nan 8.290 nan 0.000 0.478 185 H N 0.420 119.479 119.070 -0.018 0.000 2.856 185 H HA 0.535 5.090 4.556 -0.003 0.000 0.355 185 H C -0.943 174.364 175.328 -0.035 0.000 1.079 185 H CA -0.652 55.372 56.048 -0.039 0.000 1.240 185 H CB 2.230 31.962 29.762 -0.050 0.000 1.701 185 H HN 0.470 nan 8.280 nan 0.000 0.527 186 S N 2.538 118.263 115.700 0.041 0.000 2.599 186 S HA 0.685 5.153 4.470 -0.003 0.000 0.287 186 S C -0.513 174.062 174.600 -0.043 0.000 1.105 186 S CA -0.771 57.435 58.200 0.009 0.000 0.899 186 S CB 2.570 65.766 63.200 -0.006 0.000 1.100 186 S HN 0.611 nan 8.310 nan 0.000 0.482 187 I N 0.417 120.950 120.570 -0.062 0.000 2.842 187 I HA 0.684 4.852 4.170 -0.003 0.000 0.297 187 I C -0.797 175.215 176.117 -0.174 0.000 1.380 187 I CA -0.191 61.018 61.300 -0.152 0.000 1.018 187 I CB 1.909 39.791 38.000 -0.196 0.000 1.311 187 I HN 0.846 nan 8.210 nan 0.000 0.439 188 G N 5.696 114.348 108.800 -0.246 0.000 2.605 188 G HA2 0.766 4.725 3.960 -0.003 0.000 0.296 188 G HA3 0.766 4.725 3.960 -0.003 0.000 0.296 188 G C -1.593 173.094 174.900 -0.354 0.000 1.304 188 G CA -0.639 44.303 45.100 -0.264 0.000 0.941 188 G HN 0.756 nan 8.290 nan 0.000 0.475 189 I N -2.100 118.236 120.570 -0.389 0.000 3.074 189 I HA 0.955 5.124 4.170 -0.003 0.000 0.310 189 I C -0.292 175.728 176.117 -0.162 0.000 1.153 189 I CA -1.541 59.595 61.300 -0.273 0.000 0.993 189 I CB 2.350 40.200 38.000 -0.249 0.000 1.237 189 I HN 0.837 nan 8.210 nan 0.000 0.443 190 A N 4.061 126.869 122.820 -0.020 0.000 2.393 190 A HA 0.764 5.083 4.320 -0.003 0.000 0.306 190 A C -0.169 177.449 177.584 0.057 0.000 1.050 190 A CA -0.594 51.469 52.037 0.045 0.000 0.724 190 A CB 1.366 20.467 19.000 0.169 0.000 1.248 190 A HN 0.922 nan 8.150 nan 0.000 0.424 191 L N 1.463 122.685 121.223 -0.001 0.000 2.585 191 L HA 0.384 4.723 4.340 -0.003 0.000 0.226 191 L C 1.027 177.888 176.870 -0.014 0.000 1.113 191 L CA 0.736 55.547 54.840 -0.049 0.000 0.876 191 L CB 0.503 42.449 42.059 -0.189 0.000 1.072 191 L HN 0.867 nan 8.230 nan 0.000 0.468 192 G N -0.476 108.317 108.800 -0.011 0.000 2.691 192 G HA2 0.564 4.523 3.960 -0.003 0.000 0.298 192 G HA3 0.564 4.523 3.960 -0.003 0.000 0.298 192 G C -1.287 173.513 174.900 -0.167 0.000 1.471 192 G CA -0.105 44.956 45.100 -0.065 0.000 0.912 192 G HN -0.013 nan 8.290 nan 0.000 0.553 193 A N -0.007 122.575 122.820 -0.397 0.000 2.313 193 A HA 0.639 4.957 4.320 -0.003 0.000 0.261 193 A C 1.377 178.796 177.584 -0.276 0.000 1.090 193 A CA 0.270 51.934 52.037 -0.621 0.000 0.807 193 A CB -0.272 17.971 19.000 -1.261 0.000 1.055 193 A HN 2.185 nan 8.150 nan 0.000 0.492 194 C N -0.533 118.663 119.300 -0.174 0.000 2.639 194 C HA 0.726 5.184 4.460 -0.003 0.000 0.360 194 C C 0.786 175.751 174.990 -0.041 0.000 1.351 194 C CA -0.288 58.707 59.018 -0.038 0.000 2.408 194 C CB -0.369 27.428 27.740 0.096 0.000 2.517 194 C HN 0.832 nan 8.230 nan 0.000 0.696 204 F N 0.445 120.423 119.950 0.046 0.000 2.726 204 F HA 0.913 5.438 4.527 -0.002 0.000 0.324 204 F C -0.741 175.075 175.800 0.027 0.000 1.140 204 F CA -0.537 57.483 58.000 0.033 0.000 0.964 204 F CB 1.435 40.451 39.000 0.027 0.000 1.399 204 F HN 0.050 nan 8.300 nan 0.000 0.491 205 T N 1.755 116.583 114.554 0.457 0.000 2.916 205 T HA 0.691 5.039 4.350 -0.003 0.000 0.298 205 T C -1.482 173.374 174.700 0.261 0.000 1.031 205 T CA -0.539 61.712 62.100 0.253 0.000 0.993 205 T CB 1.282 70.224 68.868 0.124 0.000 1.045 205 T HN 0.686 nan 8.240 nan 0.000 0.454 206 L N 3.165 124.501 121.223 0.187 0.000 2.342 206 L HA 0.824 5.162 4.340 -0.003 0.000 0.271 206 L C 0.770 177.693 176.870 0.088 0.000 1.008 206 L CA -1.193 53.735 54.840 0.146 0.000 0.818 206 L CB 1.752 43.907 42.059 0.159 0.000 1.296 206 L HN 0.783 nan 8.230 nan 0.000 0.427 207 A N 1.061 123.926 122.820 0.074 0.000 2.281 207 A HA 0.251 4.569 4.320 -0.003 0.000 0.271 207 A C -0.612 177.006 177.584 0.056 0.000 1.196 207 A CA -0.317 51.754 52.037 0.057 0.000 0.807 207 A CB -0.017 19.014 19.000 0.051 0.000 1.138 207 A HN 0.742 nan 8.150 nan 0.000 0.506 208 D N 0.986 121.417 120.400 0.050 0.000 2.350 208 D HA 0.282 4.920 4.640 -0.003 0.000 0.249 208 D C -0.011 176.334 176.300 0.074 0.000 1.119 208 D CA 0.430 54.461 54.000 0.052 0.000 0.886 208 D CB 0.160 40.987 40.800 0.046 0.000 1.195 208 D HN 0.448 nan 8.370 nan 0.000 0.437 209 N N 0.905 119.658 118.700 0.087 0.000 2.721 209 N HA -0.250 4.488 4.740 -0.003 0.000 0.249 209 N C -0.482 175.130 175.510 0.170 0.000 1.072 209 N CA 0.831 53.977 53.050 0.160 0.000 0.710 209 N CB -0.917 37.685 38.487 0.191 0.000 0.993 209 N HN 0.648 nan 8.380 nan 0.000 0.547 210 E N -0.006 120.266 120.200 0.119 0.000 2.212 210 E HA 0.606 4.954 4.350 -0.003 0.000 0.270 210 E C 0.237 176.914 176.600 0.128 0.000 0.956 210 E CA -0.685 55.788 56.400 0.121 0.000 0.825 210 E CB 1.032 30.786 29.700 0.090 0.000 1.167 210 E HN 0.302 nan 8.360 nan 0.000 0.400 211 M N 0.512 120.201 119.600 0.149 0.000 2.518 211 M HA 0.545 5.023 4.480 -0.003 0.000 0.300 211 M C -0.866 175.519 176.300 0.142 0.000 1.175 211 M CA -1.035 54.356 55.300 0.152 0.000 0.890 211 M CB 2.062 34.789 32.600 0.213 0.000 1.710 211 M HN 0.118 nan 8.290 nan 0.000 0.453 212 E N 1.847 122.125 120.200 0.131 0.000 2.194 212 E HA 0.399 4.747 4.350 -0.003 0.000 0.284 212 E C -2.127 174.531 176.600 0.098 0.000 1.035 212 E CA -0.194 56.242 56.400 0.059 0.000 0.836 212 E CB 0.786 30.459 29.700 -0.045 0.000 1.070 212 E HN 0.563 nan 8.360 nan 0.000 0.401 213 F N 4.309 124.229 119.950 -0.051 0.000 2.388 213 F HA 0.510 5.035 4.527 -0.003 0.000 0.358 213 F C 0.927 176.688 175.800 -0.064 0.000 1.122 213 F CA 0.133 58.106 58.000 -0.046 0.000 1.056 213 F CB 1.174 40.160 39.000 -0.024 0.000 1.155 213 F HN 0.604 nan 8.300 nan 0.000 0.461 214 G N 4.313 112.755 108.800 -0.597 0.000 2.204 214 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.244 214 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.244 214 G C -0.285 174.486 174.900 -0.216 0.000 1.062 214 G CA 0.008 44.858 45.100 -0.418 0.000 0.798 214 G HN 0.940 nan 8.290 nan 0.000 0.496 215 V N 0.237 120.049 119.914 -0.171 0.000 3.096 215 V HA 0.628 4.746 4.120 -0.003 0.000 0.306 215 V C 1.361 177.406 176.094 -0.081 0.000 1.088 215 V CA 0.913 63.159 62.300 -0.091 0.000 1.129 215 V CB 1.244 33.066 31.823 -0.001 0.000 1.014 215 V HN 1.147 nan 8.190 nan 0.000 0.486 216 G N 3.814 112.586 108.800 -0.047 0.000 2.477 216 G HA2 0.400 4.359 3.960 -0.003 0.000 0.304 216 G HA3 0.400 4.359 3.960 -0.003 0.000 0.304 216 G C 0.719 175.567 174.900 -0.086 0.000 1.175 216 G CA -0.149 44.920 45.100 -0.052 0.000 0.907 216 G HN 1.166 nan 8.290 nan 0.000 0.509 217 I N -2.175 118.283 120.570 -0.187 0.000 3.001 217 I HA 0.065 4.233 4.170 -0.003 0.000 0.268 217 I C 0.972 176.819 176.117 -0.450 0.000 1.267 217 I CA 0.716 61.860 61.300 -0.260 0.000 1.472 217 I CB -0.257 37.595 38.000 -0.246 0.000 1.089 217 I HN 0.478 nan 8.210 nan 0.000 0.468 218 H N 1.487 120.352 119.070 -0.342 0.000 2.524 218 H HA 0.418 4.972 4.556 -0.003 0.000 0.299 218 H C 1.399 176.497 175.328 -0.383 0.000 1.074 218 H CA 0.174 55.740 56.048 -0.804 0.000 1.115 218 H CB 0.492 29.877 29.762 -0.628 0.000 1.522 218 H HN 0.531 nan 8.280 nan 0.000 0.543 219 G N 1.106 109.883 108.800 -0.038 0.000 2.148 219 G HA2 -0.322 3.637 3.960 -0.003 0.000 0.254 219 G HA3 -0.322 3.637 3.960 -0.003 0.000 0.254 219 G C -0.076 174.961 174.900 0.228 0.000 0.981 219 G CA -0.139 45.081 45.100 0.200 0.000 0.670 219 G HN 0.438 nan 8.290 nan 0.000 0.528 220 E N 1.346 121.601 120.200 0.092 0.000 2.413 220 E HA 0.409 4.757 4.350 -0.003 0.000 0.263 220 E C -1.871 174.676 176.600 -0.088 0.000 1.015 220 E CA -1.111 55.282 56.400 -0.012 0.000 0.916 220 E CB 0.433 30.109 29.700 -0.040 0.000 0.947 220 E HN 0.229 nan 8.360 nan 0.000 0.440 221 P HA -0.030 nan 4.420 nan 0.000 0.267 221 P C 0.106 177.300 177.300 -0.176 0.000 1.201 221 P CA 0.284 63.234 63.100 -0.250 0.000 0.775 221 P CB 0.649 32.229 31.700 -0.200 0.000 0.854 222 G N 0.936 109.630 108.800 -0.176 0.000 2.574 222 G HA2 0.237 4.195 3.960 -0.003 0.000 0.248 222 G HA3 0.237 4.195 3.960 -0.003 0.000 0.248 222 G C 1.036 175.901 174.900 -0.058 0.000 1.422 222 G CA -0.652 44.382 45.100 -0.110 0.000 1.051 222 G HN 0.383 nan 8.290 nan 0.000 0.560 223 I N 0.407 120.984 120.570 0.011 0.000 2.179 223 I HA 0.059 4.227 4.170 -0.003 0.000 0.242 223 I C 0.673 176.818 176.117 0.046 0.000 1.088 223 I CA 1.635 62.971 61.300 0.061 0.000 1.357 223 I CB -0.251 37.862 38.000 0.188 0.000 1.051 223 I HN 0.642 nan 8.210 nan 0.000 0.409 224 D N -1.577 118.866 120.400 0.073 0.000 2.809 224 D HA 0.246 4.884 4.640 -0.003 0.000 0.336 224 D C -0.615 175.701 176.300 0.027 0.000 1.367 224 D CA -0.874 53.137 54.000 0.018 0.000 0.815 224 D CB 0.628 41.430 40.800 0.004 0.000 1.381 224 D HN -0.135 nan 8.370 nan 0.000 0.471 225 R N -0.344 120.155 120.500 -0.002 0.000 2.428 225 R HA 0.829 5.168 4.340 -0.003 0.000 0.294 225 R C 0.128 176.439 176.300 0.018 0.000 1.000 225 R CA -0.815 55.295 56.100 0.017 0.000 0.960 225 R CB 1.740 32.041 30.300 0.001 0.000 1.076 225 R HN 0.639 nan 8.270 nan 0.000 0.475 226 R N 1.026 121.549 120.500 0.039 0.000 2.752 226 R HA 0.506 4.844 4.340 -0.003 0.000 0.271 226 R C -3.170 173.161 176.300 0.052 0.000 1.026 226 R CA -2.186 53.918 56.100 0.007 0.000 0.901 226 R CB 1.065 31.318 30.300 -0.077 0.000 1.243 226 R HN 0.271 nan 8.270 nan 0.000 0.463 227 P HA 0.084 nan 4.420 nan 0.000 0.272 227 P C -1.325 176.055 177.300 0.133 0.000 1.223 227 P CA -0.195 62.952 63.100 0.078 0.000 0.784 227 P CB 0.266 31.984 31.700 0.031 0.000 0.923 228 F N 2.195 122.165 119.950 0.034 0.000 2.334 228 F HA 0.280 4.805 4.527 -0.003 0.000 0.367 228 F C 0.862 176.688 175.800 0.043 0.000 1.115 228 F CA 0.275 58.306 58.000 0.052 0.000 1.116 228 F CB 0.584 39.627 39.000 0.071 0.000 1.230 228 F HN 0.171 nan 8.300 nan 0.000 0.484 229 S N 2.326 117.747 115.700 -0.464 0.000 2.398 229 S HA 0.145 4.614 4.470 -0.003 0.000 0.220 229 S C 0.160 174.452 174.600 -0.514 0.000 1.046 229 S CA 0.561 58.562 58.200 -0.331 0.000 0.953 229 S CB -0.055 63.028 63.200 -0.196 0.000 0.856 229 S HN 0.708 nan 8.310 nan 0.000 0.506 230 S N -0.565 114.678 115.700 -0.761 0.000 2.587 230 S HA 0.472 4.940 4.470 -0.003 0.000 0.269 230 S C 0.101 174.383 174.600 -0.530 0.000 1.154 230 S CA -0.748 57.087 58.200 -0.607 0.000 0.824 230 S CB 0.825 63.889 63.200 -0.228 0.000 1.118 230 S HN 0.020 nan 8.310 nan 0.000 0.462 231 L N 1.372 122.524 121.223 -0.118 0.000 2.012 231 L HA -0.014 4.324 4.340 -0.003 0.000 0.210 231 L C 1.895 178.821 176.870 0.093 0.000 1.073 231 L CA 2.312 57.243 54.840 0.153 0.000 0.748 231 L CB -0.881 41.295 42.059 0.195 0.000 0.891 231 L HN 0.859 nan 8.230 nan 0.000 0.431 232 D N -0.978 119.434 120.400 0.019 0.000 2.117 232 D HA -0.212 4.426 4.640 -0.003 0.000 0.197 232 D C 2.235 178.543 176.300 0.014 0.000 0.987 232 D CA 1.278 55.286 54.000 0.015 0.000 0.829 232 D CB -0.094 40.699 40.800 -0.013 0.000 0.961 232 D HN 0.512 nan 8.370 nan 0.000 0.460 233 Q N -0.297 119.483 119.800 -0.033 0.000 2.167 233 Q HA -0.069 4.269 4.340 -0.003 0.000 0.202 233 Q C 2.081 178.096 176.000 0.025 0.000 0.970 233 Q CA 1.278 57.061 55.803 -0.032 0.000 0.855 233 Q CB -0.015 28.666 28.738 -0.095 0.000 0.911 233 Q HN 0.223 nan 8.270 nan 0.000 0.438 234 T N 0.328 114.920 114.554 0.063 0.000 2.737 234 T HA -0.101 4.247 4.350 -0.003 0.000 0.265 234 T C 2.023 176.883 174.700 0.267 0.000 1.038 234 T CA 1.238 63.461 62.100 0.205 0.000 1.144 234 T CB -0.202 68.873 68.868 0.344 0.000 0.866 234 T HN 0.048 nan 8.240 nan 0.000 0.434 235 V N 2.222 122.292 119.914 0.261 0.000 2.407 235 V HA -0.181 3.937 4.120 -0.003 0.000 0.248 235 V C 2.379 178.600 176.094 0.211 0.000 1.055 235 V CA 1.636 64.092 62.300 0.260 0.000 1.049 235 V CB -0.634 31.306 31.823 0.195 0.000 0.662 235 V HN 0.415 nan 8.190 nan 0.000 0.455 236 D N 0.552 121.039 120.400 0.146 0.000 2.106 236 D HA -0.217 4.421 4.640 -0.003 0.000 0.191 236 D C 2.229 178.652 176.300 0.205 0.000 0.997 236 D CA 1.926 56.013 54.000 0.145 0.000 0.834 236 D CB -0.335 40.509 40.800 0.073 0.000 0.956 236 D HN 0.789 nan 8.370 nan 0.000 0.448 237 E N 0.264 120.570 120.200 0.176 0.000 2.150 237 E HA -0.145 4.204 4.350 -0.003 0.000 0.193 237 E C 2.151 178.962 176.600 0.351 0.000 0.985 237 E CA 0.667 57.182 56.400 0.190 0.000 0.814 237 E CB -0.378 29.339 29.700 0.027 0.000 0.752 237 E HN 0.260 nan 8.360 nan 0.000 0.466 238 M N 0.153 119.975 119.600 0.370 0.000 2.117 238 M HA -0.079 4.399 4.480 -0.003 0.000 0.262 238 M C 2.149 178.576 176.300 0.212 0.000 1.065 238 M CA 1.548 57.004 55.300 0.259 0.000 1.114 238 M CB -0.296 32.417 32.600 0.188 0.000 1.361 238 M HN 0.133 nan 8.290 nan 0.000 0.408 239 F N 1.475 121.479 119.950 0.090 0.000 2.146 239 F HA -0.212 4.313 4.527 -0.003 0.000 0.298 239 F C 1.882 177.702 175.800 0.033 0.000 1.096 239 F CA 1.639 59.666 58.000 0.046 0.000 1.275 239 F CB -0.277 38.744 39.000 0.034 0.000 1.008 239 F HN 0.119 nan 8.300 nan 0.000 0.480 240 D N -0.576 119.885 120.400 0.101 0.000 2.178 240 D HA -0.129 4.509 4.640 -0.003 0.000 0.201 240 D C 2.236 178.506 176.300 -0.051 0.000 0.980 240 D CA 1.724 55.714 54.000 -0.015 0.000 0.842 240 D CB -0.528 40.315 40.800 0.072 0.000 0.948 240 D HN 0.296 nan 8.370 nan 0.000 0.472 241 T N 1.040 115.612 114.554 0.031 0.000 2.857 241 T HA 0.006 4.354 4.350 -0.003 0.000 0.266 241 T C 2.227 176.889 174.700 -0.064 0.000 1.048 241 T CA 0.238 62.356 62.100 0.030 0.000 1.139 241 T CB -0.114 68.837 68.868 0.138 0.000 0.874 241 T HN 0.129 nan 8.240 nan 0.000 0.455 242 L N 0.526 121.677 121.223 -0.120 0.000 2.081 242 L HA -0.110 4.229 4.340 -0.003 0.000 0.212 242 L C 2.371 179.086 176.870 -0.259 0.000 1.080 242 L CA 1.275 56.007 54.840 -0.180 0.000 0.754 242 L CB -0.614 41.312 42.059 -0.220 0.000 0.893 242 L HN 0.296 nan 8.230 nan 0.000 0.433 243 L N -1.590 119.443 121.223 -0.318 0.000 2.049 243 L HA -0.118 4.220 4.340 -0.003 0.000 0.203 243 L C 2.518 179.298 176.870 -0.151 0.000 1.074 243 L CA 0.528 55.197 54.840 -0.284 0.000 0.749 243 L CB -0.579 41.280 42.059 -0.334 0.000 0.907 243 L HN -0.018 nan 8.230 nan 0.000 0.439 244 V N 0.460 120.311 119.914 -0.104 0.000 2.332 244 V HA -0.254 3.864 4.120 -0.003 0.000 0.248 244 V C 1.546 177.622 176.094 -0.030 0.000 1.055 244 V CA 1.816 64.087 62.300 -0.050 0.000 1.038 244 V CB -0.633 31.176 31.823 -0.024 0.000 0.651 244 V HN 0.485 nan 8.190 nan 0.000 0.450 245 N N 0.371 119.049 118.700 -0.036 0.000 2.322 245 N HA 0.087 4.825 4.740 -0.003 0.000 0.194 245 N C 1.596 177.110 175.510 0.008 0.000 1.126 245 N CA 0.754 53.792 53.050 -0.019 0.000 0.845 245 N CB 0.193 38.656 38.487 -0.040 0.000 0.976 245 N HN 0.435 nan 8.380 nan 0.000 0.475 246 G N -0.237 108.562 108.800 -0.001 0.000 2.432 246 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.219 246 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.219 246 G C 0.723 175.717 174.900 0.157 0.000 1.135 246 G CA 0.411 45.548 45.100 0.062 0.000 0.767 246 G HN 0.367 nan 8.290 nan 0.000 0.550 247 S N -0.590 115.179 115.700 0.115 0.000 2.499 247 S HA 0.517 4.985 4.470 -0.003 0.000 0.275 247 S C -1.316 173.431 174.600 0.244 0.000 1.257 247 S CA -0.660 57.634 58.200 0.155 0.000 1.050 247 S CB 0.592 63.858 63.200 0.109 0.000 0.937 247 S HN 0.289 nan 8.310 nan 0.000 0.490 248 Y N 4.802 125.140 120.300 0.064 0.000 2.390 248 Y HA 0.380 4.928 4.550 -0.003 0.000 0.324 248 Y C -1.012 174.920 175.900 0.053 0.000 1.151 248 Y CA -0.958 57.150 58.100 0.013 0.000 1.053 248 Y CB 0.985 39.431 38.460 -0.023 0.000 1.277 248 Y HN 0.960 nan 8.280 nan 0.000 0.432 249 H N 4.969 123.780 119.070 -0.431 0.000 2.529 249 H HA 0.959 5.514 4.556 -0.003 0.000 0.348 249 H C -0.741 174.210 175.328 -0.627 0.000 1.079 249 H CA -0.835 54.969 56.048 -0.406 0.000 1.198 249 H CB 1.649 31.300 29.762 -0.185 0.000 1.521 249 H HN 0.672 nan 8.280 nan 0.000 0.514 250 R N 1.614 121.847 120.500 -0.445 0.000 2.741 250 R HA 0.345 4.683 4.340 -0.003 0.000 0.276 250 R C -1.838 174.348 176.300 -0.190 0.000 1.028 250 R CA -0.695 55.167 56.100 -0.397 0.000 0.865 250 R CB -0.007 29.931 30.300 -0.603 0.000 1.268 250 R HN 0.653 nan 8.270 nan 0.000 0.475 251 T N 1.920 116.390 114.554 -0.140 0.000 2.837 251 T HA 0.658 5.006 4.350 -0.003 0.000 0.285 251 T C -0.049 174.565 174.700 -0.143 0.000 0.984 251 T CA -0.493 61.543 62.100 -0.107 0.000 1.049 251 T CB 0.667 69.486 68.868 -0.082 0.000 0.947 251 T HN 0.325 nan 8.240 nan 0.000 0.472 252 L N 2.346 123.455 121.223 -0.190 0.000 2.354 252 L HA 0.637 4.975 4.340 -0.003 0.000 0.264 252 L C 0.174 176.746 176.870 -0.495 0.000 1.008 252 L CA -1.123 53.499 54.840 -0.364 0.000 0.819 252 L CB 2.188 43.965 42.059 -0.472 0.000 1.339 252 L HN 0.355 nan 8.230 nan 0.000 0.420 253 R N 0.892 121.079 120.500 -0.521 0.000 2.346 253 R HA 0.666 5.005 4.340 -0.003 0.000 0.311 253 R C -1.618 174.476 176.300 -0.344 0.000 0.983 253 R CA -0.347 55.573 56.100 -0.300 0.000 0.880 253 R CB 1.159 31.336 30.300 -0.205 0.000 1.100 253 R HN 0.279 nan 8.270 nan 0.000 0.453 254 F N 1.529 121.701 119.950 0.371 0.000 2.565 254 F HA 0.294 4.819 4.527 -0.003 0.000 0.313 254 F C -0.252 175.807 175.800 0.431 0.000 1.091 254 F CA -1.102 57.142 58.000 0.406 0.000 0.915 254 F CB 1.116 40.236 39.000 0.200 0.000 1.208 254 F HN 0.412 nan 8.300 nan 0.000 0.453 255 W N 4.102 125.567 121.300 0.275 0.000 2.303 255 W HA 0.106 4.765 4.660 -0.003 0.000 0.318 255 W C -0.563 175.912 176.519 -0.074 0.000 1.362 255 W CA 0.187 57.373 57.345 -0.265 0.000 1.234 255 W CB 0.852 30.065 29.460 -0.412 0.000 1.248 255 W HN 0.436 nan 8.180 nan 0.000 0.546 256 D N 6.436 126.401 120.400 -0.724 0.000 2.412 256 D HA -0.009 4.629 4.640 -0.003 0.000 0.224 256 D C 0.512 176.320 176.300 -0.820 0.000 1.093 256 D CA -0.461 53.176 54.000 -0.604 0.000 0.850 256 D CB 0.350 40.864 40.800 -0.476 0.000 1.046 256 D HN 0.430 nan 8.370 nan 0.000 0.507 257 Y N 2.008 122.117 120.300 -0.319 0.000 2.546 257 Y HA 0.174 4.722 4.550 -0.003 0.000 0.287 257 Y C 1.680 177.592 175.900 0.020 0.000 1.158 257 Y CA 0.329 58.394 58.100 -0.058 0.000 1.307 257 Y CB -0.178 38.452 38.460 0.282 0.000 1.036 257 Y HN 0.313 nan 8.280 nan 0.000 0.532 258 Q N -0.097 119.494 119.800 -0.348 0.000 2.259 258 Q HA -0.038 4.300 4.340 -0.003 0.000 0.201 258 Q C 2.069 177.993 176.000 -0.126 0.000 0.938 258 Q CA 0.703 56.417 55.803 -0.149 0.000 0.872 258 Q CB 0.164 28.759 28.738 -0.239 0.000 0.971 258 Q HN 0.487 nan 8.270 nan 0.000 0.494 259 Q N -0.684 118.964 119.800 -0.252 0.000 2.311 259 Q HA 0.024 4.362 4.340 -0.003 0.000 0.203 259 Q C 0.550 176.368 176.000 -0.304 0.000 0.954 259 Q CA 1.012 56.671 55.803 -0.239 0.000 0.885 259 Q CB 0.547 29.123 28.738 -0.270 0.000 0.963 259 Q HN 0.514 nan 8.270 nan 0.000 0.471 260 G N 2.224 110.714 108.800 -0.517 0.000 2.289 260 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.280 260 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.280 260 G C -0.061 174.222 174.900 -1.029 0.000 1.089 260 G CA 0.530 45.173 45.100 -0.761 0.000 0.939 260 G HN 0.467 nan 8.290 nan 0.000 0.499 261 S N -1.974 112.770 115.700 -1.595 0.000 2.587 261 S HA 0.639 5.107 4.470 -0.003 0.000 0.269 261 S C -0.590 173.296 174.600 -1.189 0.000 1.154 261 S CA -1.089 56.356 58.200 -1.258 0.000 0.824 261 S CB 0.879 63.792 63.200 -0.478 0.000 1.118 261 S HN 0.825 nan 8.310 nan 0.000 0.462 262 W N 1.196 122.294 121.300 -0.336 0.000 2.368 262 W HA 0.524 5.183 4.660 -0.003 0.000 0.316 262 W C 0.495 176.957 176.519 -0.096 0.000 1.375 262 W CA 0.235 57.543 57.345 -0.062 0.000 1.261 262 W CB 0.624 30.148 29.460 0.105 0.000 1.298 262 W HN 0.647 nan 8.180 nan 0.000 0.539 263 Q N 3.585 123.493 119.800 0.181 0.000 2.357 263 Q HA 0.161 4.499 4.340 -0.003 0.000 0.266 263 Q C -0.405 175.672 176.000 0.127 0.000 1.021 263 Q CA -0.381 55.477 55.803 0.092 0.000 0.784 263 Q CB 0.746 29.498 28.738 0.023 0.000 1.243 263 Q HN 0.402 nan 8.270 nan 0.000 0.465 264 E N 2.590 122.832 120.200 0.071 0.000 2.324 264 E HA 0.077 4.425 4.350 -0.003 0.000 0.271 264 E C -0.605 176.016 176.600 0.036 0.000 1.028 264 E CA 0.130 56.541 56.400 0.018 0.000 0.890 264 E CB 0.998 30.695 29.700 -0.005 0.000 1.004 264 E HN 0.471 nan 8.360 nan 0.000 0.431 265 E N 2.711 122.931 120.200 0.034 0.000 2.199 265 E HA 0.104 4.452 4.350 -0.003 0.000 0.265 265 E C -1.059 175.563 176.600 0.036 0.000 0.882 265 E CA -0.558 55.892 56.400 0.083 0.000 0.759 265 E CB 1.669 31.507 29.700 0.229 0.000 1.148 265 E HN 0.354 nan 8.360 nan 0.000 0.412 266 Q N 2.852 122.666 119.800 0.025 0.000 2.286 266 Q HA 0.129 4.468 4.340 -0.003 0.000 0.257 266 Q C -1.021 174.991 176.000 0.020 0.000 0.941 266 Q CA 0.052 55.857 55.803 0.003 0.000 0.912 266 Q CB 0.778 29.514 28.738 -0.004 0.000 1.192 266 Q HN 0.415 nan 8.270 nan 0.000 0.410 267 Q N 1.472 121.274 119.800 0.002 0.000 2.416 267 Q HA 0.591 4.930 4.340 -0.003 0.000 0.281 267 Q C -1.299 174.695 176.000 -0.010 0.000 1.067 267 Q CA -1.020 54.794 55.803 0.018 0.000 0.809 267 Q CB 2.018 30.797 28.738 0.068 0.000 1.418 267 Q HN 0.388 nan 8.270 nan 0.000 0.411 268 T N 1.404 115.969 114.554 0.019 0.000 2.824 268 T HA 0.425 4.773 4.350 -0.003 0.000 0.282 268 T C -0.778 173.959 174.700 0.062 0.000 0.993 268 T CA -0.825 61.295 62.100 0.033 0.000 0.967 268 T CB 1.332 70.223 68.868 0.039 0.000 0.960 268 T HN 0.340 nan 8.240 nan 0.000 0.441 269 K N 2.544 123.005 120.400 0.101 0.000 2.130 269 K HA 0.464 4.783 4.320 -0.003 0.000 0.268 269 K C -0.164 176.520 176.600 0.141 0.000 0.983 269 K CA -1.089 55.273 56.287 0.126 0.000 0.893 269 K CB 0.892 33.486 32.500 0.157 0.000 1.066 269 K HN 0.343 nan 8.250 nan 0.000 0.450 270 Q N 2.399 122.280 119.800 0.135 0.000 2.245 270 Q HA 0.344 4.683 4.340 -0.003 0.000 0.256 270 Q C -2.287 173.801 176.000 0.146 0.000 0.942 270 Q CA -2.428 53.442 55.803 0.112 0.000 0.896 270 Q CB 0.865 29.647 28.738 0.073 0.000 1.272 270 Q HN 0.418 nan 8.270 nan 0.000 0.442 271 P HA 0.085 nan 4.420 nan 0.000 0.272 271 P C -0.126 177.106 177.300 -0.113 0.000 1.240 271 P CA -0.330 62.740 63.100 -0.050 0.000 0.791 271 P CB 0.628 32.282 31.700 -0.077 0.000 0.978 272 L N 0.899 121.942 121.223 -0.301 0.000 2.514 272 L HA 0.074 4.412 4.340 -0.003 0.000 0.280 272 L C 1.227 178.023 176.870 -0.123 0.000 1.223 272 L CA 0.693 55.412 54.840 -0.201 0.000 0.864 272 L CB -0.445 41.449 42.059 -0.274 0.000 1.118 272 L HN 0.526 nan 8.230 nan 0.000 0.494 273 Q N 1.361 121.125 119.800 -0.061 0.000 2.462 273 Q HA 0.380 4.718 4.340 -0.003 0.000 0.285 273 Q C -0.835 175.159 176.000 -0.011 0.000 1.035 273 Q CA -0.909 54.872 55.803 -0.036 0.000 0.799 273 Q CB 1.616 30.341 28.738 -0.023 0.000 1.452 273 Q HN 0.457 nan 8.270 nan 0.000 0.404 274 S N -0.314 115.385 115.700 -0.001 0.000 2.593 274 S HA 0.300 4.768 4.470 -0.003 0.000 0.300 274 S C 1.121 175.725 174.600 0.007 0.000 1.267 274 S CA 1.818 60.024 58.200 0.010 0.000 1.065 274 S CB -0.668 62.538 63.200 0.010 0.000 0.807 274 S HN 1.362 nan 8.310 nan 0.000 0.499 275 G N 4.245 113.050 108.800 0.009 0.000 2.254 275 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.225 275 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.225 275 G C -0.251 174.653 174.900 0.007 0.000 1.003 275 G CA 0.078 45.182 45.100 0.007 0.000 0.622 275 G HN 0.704 nan 8.290 nan 0.000 0.507 276 D N 1.215 121.620 120.400 0.008 0.000 2.372 276 D HA 0.537 5.176 4.640 -0.003 0.000 0.243 276 D C 0.933 177.237 176.300 0.008 0.000 1.121 276 D CA 0.202 54.208 54.000 0.009 0.000 0.898 276 D CB 0.653 41.458 40.800 0.008 0.000 1.202 276 D HN 0.472 nan 8.370 nan 0.000 0.428 277 R N 0.282 120.785 120.500 0.004 0.000 2.532 277 R HA 0.691 5.029 4.340 -0.003 0.000 0.295 277 R C -0.487 175.805 176.300 -0.013 0.000 0.968 277 R CA -1.012 55.084 56.100 -0.005 0.000 0.916 277 R CB 1.774 32.068 30.300 -0.009 0.000 1.124 277 R HN 0.270 nan 8.270 nan 0.000 0.463 278 V N -0.811 119.086 119.914 -0.028 0.000 3.087 278 V HA 0.606 4.724 4.120 -0.003 0.000 0.306 278 V C -0.571 175.463 176.094 -0.100 0.000 1.187 278 V CA -1.090 61.186 62.300 -0.040 0.000 0.999 278 V CB 1.983 33.807 31.823 0.001 0.000 1.049 278 V HN 0.646 nan 8.190 nan 0.000 0.431 279 I N 2.836 123.312 120.570 -0.158 0.000 2.353 279 I HA 0.759 4.928 4.170 -0.003 0.000 0.293 279 I C 0.565 176.591 176.117 -0.151 0.000 0.992 279 I CA -0.468 60.663 61.300 -0.281 0.000 1.268 279 I CB 1.691 39.364 38.000 -0.545 0.000 1.387 279 I HN 0.980 nan 8.210 nan 0.000 0.478 280 A N 7.082 129.845 122.820 -0.095 0.000 2.304 280 A HA 0.749 5.067 4.320 -0.003 0.000 0.323 280 A C -1.074 176.519 177.584 0.015 0.000 1.195 280 A CA -0.458 51.596 52.037 0.028 0.000 0.826 280 A CB 1.195 20.291 19.000 0.160 0.000 1.184 280 A HN 0.584 nan 8.150 nan 0.000 0.496 281 L N 3.685 124.938 121.223 0.049 0.000 2.343 281 L HA 0.630 4.969 4.340 -0.003 0.000 0.278 281 L C -1.155 175.790 176.870 0.126 0.000 0.996 281 L CA -0.285 54.590 54.840 0.058 0.000 0.831 281 L CB 1.729 43.810 42.059 0.038 0.000 1.232 281 L HN 0.358 nan 8.230 nan 0.000 0.413 282 V N 5.046 125.039 119.914 0.131 0.000 2.328 282 V HA 0.473 4.591 4.120 -0.003 0.000 0.278 282 V C -0.296 175.892 176.094 0.157 0.000 1.021 282 V CA -0.510 61.882 62.300 0.153 0.000 0.838 282 V CB 1.134 33.019 31.823 0.103 0.000 0.999 282 V HN 0.837 nan 8.190 nan 0.000 0.447 283 N N 3.933 122.760 118.700 0.212 0.000 2.407 283 N HA 0.274 5.012 4.740 -0.003 0.000 0.277 283 N C -0.539 175.093 175.510 0.203 0.000 0.995 283 N CA -0.477 52.706 53.050 0.221 0.000 0.903 283 N CB 1.279 39.894 38.487 0.214 0.000 1.218 283 N HN 0.619 nan 8.380 nan 0.000 0.487 284 N N 3.676 122.455 118.700 0.133 0.000 2.442 284 N HA 0.113 4.851 4.740 -0.003 0.000 0.265 284 N C 0.481 176.052 175.510 0.103 0.000 1.138 284 N CA 0.038 53.155 53.050 0.112 0.000 0.956 284 N CB 0.515 39.022 38.487 0.032 0.000 1.067 284 N HN 0.651 nan 8.380 nan 0.000 0.474 285 L N 2.440 123.735 121.223 0.120 0.000 2.554 285 L HA 0.211 4.549 4.340 -0.003 0.000 0.226 285 L C 1.428 178.337 176.870 0.065 0.000 1.137 285 L CA 0.748 55.640 54.840 0.086 0.000 0.863 285 L CB -0.181 41.921 42.059 0.073 0.000 0.985 285 L HN 0.913 nan 8.230 nan 0.000 0.451 286 G N -1.567 107.266 108.800 0.054 0.000 3.819 286 G HA2 -0.076 3.882 3.960 -0.003 0.000 0.210 286 G HA3 -0.076 3.882 3.960 -0.003 0.000 0.210 286 G C 0.663 175.575 174.900 0.020 0.000 1.018 286 G CA 0.179 45.298 45.100 0.032 0.000 0.882 286 G HN 0.166 nan 8.290 nan 0.000 0.377 287 A N 0.691 123.528 122.820 0.028 0.000 2.538 287 A HA 0.615 4.933 4.320 -0.003 0.000 0.269 287 A C 0.683 178.282 177.584 0.025 0.000 1.231 287 A CA 0.989 53.036 52.037 0.017 0.000 0.948 287 A CB 0.176 19.180 19.000 0.007 0.000 1.110 287 A HN 0.356 nan 8.150 nan 0.000 0.529 288 T N 4.231 118.812 114.554 0.044 0.000 2.761 288 T HA 0.388 4.736 4.350 -0.003 0.000 0.296 288 T C -2.549 172.161 174.700 0.016 0.000 0.934 288 T CA -0.832 61.297 62.100 0.047 0.000 1.091 288 T CB 0.875 69.801 68.868 0.097 0.000 0.896 288 T HN 0.238 nan 8.240 nan 0.000 0.515 289 P HA 0.047 nan 4.420 nan 0.000 0.266 289 P C 0.982 178.280 177.300 -0.004 0.000 1.195 289 P CA -0.450 62.656 63.100 0.009 0.000 0.768 289 P CB 0.753 32.464 31.700 0.019 0.000 0.838 290 L N 3.752 124.975 121.223 -0.000 0.000 2.042 290 L HA -0.254 4.084 4.340 -0.003 0.000 0.210 290 L C 2.530 179.421 176.870 0.036 0.000 1.076 290 L CA 2.690 57.519 54.840 -0.018 0.000 0.749 290 L CB -1.275 40.794 42.059 0.016 0.000 0.893 290 L HN 0.496 nan 8.230 nan 0.000 0.432 291 S N -1.300 114.457 115.700 0.095 0.000 2.374 291 S HA -0.290 4.178 4.470 -0.003 0.000 0.227 291 S C 1.837 176.500 174.600 0.104 0.000 1.037 291 S CA 1.632 59.919 58.200 0.145 0.000 1.024 291 S CB -0.840 62.416 63.200 0.093 0.000 0.861 291 S HN 0.657 nan 8.310 nan 0.000 0.456 292 E N 0.971 121.190 120.200 0.032 0.000 2.204 292 E HA 0.052 4.401 4.350 -0.003 0.000 0.194 292 E C 2.029 178.569 176.600 -0.100 0.000 0.989 292 E CA 0.886 57.278 56.400 -0.013 0.000 0.824 292 E CB -0.288 29.402 29.700 -0.016 0.000 0.756 292 E HN 0.533 nan 8.360 nan 0.000 0.477 293 L N -0.257 120.881 121.223 -0.141 0.000 2.141 293 L HA -0.172 4.166 4.340 -0.003 0.000 0.209 293 L C 1.948 178.720 176.870 -0.163 0.000 1.094 293 L CA 1.135 55.828 54.840 -0.244 0.000 0.763 293 L CB -0.329 41.565 42.059 -0.274 0.000 0.908 293 L HN 0.241 nan 8.230 nan 0.000 0.437 294 Y N -0.305 119.988 120.300 -0.012 0.000 2.373 294 Y HA -0.087 4.462 4.550 -0.003 0.000 0.293 294 Y C 2.540 178.475 175.900 0.058 0.000 1.129 294 Y CA 0.699 58.826 58.100 0.045 0.000 1.226 294 Y CB -0.271 38.205 38.460 0.027 0.000 1.000 294 Y HN 0.139 nan 8.280 nan 0.000 0.549 295 G N -0.523 108.367 108.800 0.150 0.000 2.402 295 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.216 295 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.216 295 G C 1.732 176.651 174.900 0.031 0.000 1.162 295 G CA 1.110 46.257 45.100 0.077 0.000 0.777 295 G HN 0.215 nan 8.290 nan 0.000 0.539 296 V N 0.057 119.944 119.914 -0.045 0.000 2.252 296 V HA -0.286 3.833 4.120 -0.003 0.000 0.249 296 V C 2.312 178.418 176.094 0.020 0.000 1.056 296 V CA 2.133 64.383 62.300 -0.084 0.000 1.022 296 V CB -0.750 30.863 31.823 -0.349 0.000 0.641 296 V HN 0.478 nan 8.190 nan 0.000 0.445 297 Y N 1.532 121.806 120.300 -0.043 0.000 2.181 297 Y HA -0.286 4.262 4.550 -0.003 0.000 0.288 297 Y C 2.516 178.421 175.900 0.007 0.000 1.146 297 Y CA 2.070 60.169 58.100 -0.001 0.000 1.164 297 Y CB -0.594 37.888 38.460 0.036 0.000 0.982 297 Y HN 0.406 nan 8.280 nan 0.000 0.515 298 N N 0.277 119.002 118.700 0.042 0.000 2.021 298 N HA -0.307 4.432 4.740 -0.003 0.000 0.198 298 N C 2.013 177.439 175.510 -0.140 0.000 1.041 298 N CA 2.128 55.151 53.050 -0.045 0.000 0.862 298 N CB -0.383 38.121 38.487 0.028 0.000 1.048 298 N HN 0.243 nan 8.380 nan 0.000 0.427 299 R N -0.026 120.413 120.500 -0.102 0.000 2.075 299 R HA 0.004 4.342 4.340 -0.003 0.000 0.232 299 R C 2.122 178.296 176.300 -0.209 0.000 1.126 299 R CA 1.015 57.043 56.100 -0.121 0.000 0.963 299 R CB -1.049 29.216 30.300 -0.059 0.000 0.858 299 R HN 0.423 nan 8.270 nan 0.000 0.435 300 L N 0.597 121.688 121.223 -0.220 0.000 2.079 300 L HA -0.146 4.192 4.340 -0.003 0.000 0.210 300 L C 2.090 178.717 176.870 -0.404 0.000 1.081 300 L CA 2.633 57.298 54.840 -0.293 0.000 0.752 300 L CB -1.065 40.895 42.059 -0.164 0.000 0.896 300 L HN 0.537 nan 8.230 nan 0.000 0.433 301 T N -5.351 108.921 114.554 -0.470 0.000 2.904 301 T HA -0.132 4.216 4.350 -0.003 0.000 0.267 301 T C 1.763 176.296 174.700 -0.279 0.000 1.059 301 T CA 1.548 63.409 62.100 -0.398 0.000 1.137 301 T CB -0.917 67.697 68.868 -0.423 0.000 0.879 301 T HN 0.368 nan 8.240 nan 0.000 0.467 302 T N 1.771 116.170 114.554 -0.258 0.000 2.701 302 T HA -0.013 4.336 4.350 -0.003 0.000 0.263 302 T C 2.227 176.778 174.700 -0.249 0.000 1.040 302 T CA 0.879 62.858 62.100 -0.201 0.000 1.147 302 T CB -0.186 68.588 68.868 -0.156 0.000 0.865 302 T HN 0.231 nan 8.240 nan 0.000 0.426 303 R N 0.691 120.957 120.500 -0.390 0.000 2.120 303 R HA 0.033 4.371 4.340 -0.003 0.000 0.234 303 R C 2.677 178.609 176.300 -0.614 0.000 1.123 303 R CA 0.652 56.389 56.100 -0.605 0.000 0.975 303 R CB -1.535 28.136 30.300 -1.048 0.000 0.866 303 R HN 0.428 nan 8.270 nan 0.000 0.446 304 C N 0.405 119.409 119.300 -0.494 0.000 2.453 304 C HA -0.059 4.399 4.460 -0.003 0.000 0.277 304 C C 2.782 177.732 174.990 -0.067 0.000 1.262 304 C CA 0.490 59.409 59.018 -0.166 0.000 1.718 304 C CB -0.715 26.961 27.740 -0.107 0.000 2.031 304 C HN 0.527 nan 8.230 nan 0.000 0.480 305 Q N 0.366 120.101 119.800 -0.109 0.000 2.084 305 Q HA -0.229 4.110 4.340 -0.003 0.000 0.202 305 Q C 2.219 178.194 176.000 -0.042 0.000 0.978 305 Q CA 1.593 57.357 55.803 -0.065 0.000 0.844 305 Q CB -0.214 28.477 28.738 -0.079 0.000 0.898 305 Q HN 0.701 nan 8.270 nan 0.000 0.426 306 Q N -0.644 119.120 119.800 -0.060 0.000 2.124 306 Q HA -0.123 4.215 4.340 -0.003 0.000 0.202 306 Q C 1.693 177.703 176.000 0.018 0.000 0.977 306 Q CA 1.355 57.142 55.803 -0.028 0.000 0.850 306 Q CB -0.045 28.667 28.738 -0.043 0.000 0.901 306 Q HN 0.391 nan 8.270 nan 0.000 0.429 307 A N -0.299 122.555 122.820 0.057 0.000 2.251 307 A HA 0.293 4.611 4.320 -0.003 0.000 0.209 307 A C 1.411 179.036 177.584 0.068 0.000 1.187 307 A CA 0.704 52.809 52.037 0.113 0.000 0.823 307 A CB -0.179 18.985 19.000 0.273 0.000 0.846 307 A HN 0.444 nan 8.150 nan 0.000 0.486 308 G N -0.875 107.948 108.800 0.038 0.000 2.147 308 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.244 308 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.244 308 G C -0.050 174.865 174.900 0.026 0.000 1.005 308 G CA 0.332 45.445 45.100 0.022 0.000 0.713 308 G HN 0.474 nan 8.290 nan 0.000 0.515 309 L N 1.108 122.356 121.223 0.042 0.000 2.292 309 L HA 0.509 4.848 4.340 -0.003 0.000 0.284 309 L C 0.430 177.308 176.870 0.013 0.000 1.065 309 L CA -0.564 54.299 54.840 0.039 0.000 0.806 309 L CB 1.529 43.638 42.059 0.084 0.000 1.175 309 L HN 0.081 nan 8.230 nan 0.000 0.431 310 T N 4.219 118.775 114.554 0.004 0.000 2.733 310 T HA 0.465 4.813 4.350 -0.003 0.000 0.294 310 T C 0.225 174.918 174.700 -0.012 0.000 0.956 310 T CA -0.300 61.795 62.100 -0.008 0.000 0.987 310 T CB 0.634 69.497 68.868 -0.008 0.000 0.920 310 T HN 0.288 nan 8.240 nan 0.000 0.470 311 I N 3.845 124.406 120.570 -0.015 0.000 2.363 311 I HA 0.128 4.296 4.170 -0.003 0.000 0.292 311 I C 1.413 177.520 176.117 -0.017 0.000 1.075 311 I CA -0.287 61.007 61.300 -0.009 0.000 1.333 311 I CB 0.796 38.807 38.000 0.019 0.000 1.415 311 I HN 0.666 nan 8.210 nan 0.000 0.502 312 E N 5.704 125.871 120.200 -0.055 0.000 2.190 312 E HA 0.121 4.470 4.350 -0.003 0.000 0.191 312 E C 0.373 176.909 176.600 -0.106 0.000 0.978 312 E CA 0.643 57.002 56.400 -0.068 0.000 0.839 312 E CB 0.452 30.105 29.700 -0.077 0.000 0.787 312 E HN 0.508 nan 8.360 nan 0.000 0.473 313 R N 0.871 121.257 120.500 -0.190 0.000 2.740 313 R HA 0.379 4.717 4.340 -0.003 0.000 0.273 313 R C -0.634 175.523 176.300 -0.238 0.000 0.998 313 R CA -0.701 55.234 56.100 -0.274 0.000 0.900 313 R CB 1.501 31.413 30.300 -0.647 0.000 1.223 313 R HN 0.145 nan 8.270 nan 0.000 0.466 314 N N 0.014 118.611 118.700 -0.171 0.000 2.525 314 N HA 0.625 5.363 4.740 -0.003 0.000 0.270 314 N C -1.336 174.120 175.510 -0.091 0.000 1.321 314 N CA -0.859 52.109 53.050 -0.136 0.000 0.797 314 N CB 1.779 40.165 38.487 -0.170 0.000 1.529 314 N HN 0.389 nan 8.380 nan 0.000 0.491 315 L N 0.617 121.794 121.223 -0.076 0.000 2.436 315 L HA 0.592 4.930 4.340 -0.003 0.000 0.268 315 L C -1.246 175.623 176.870 -0.003 0.000 0.974 315 L CA -0.783 54.040 54.840 -0.028 0.000 0.826 315 L CB 1.761 43.739 42.059 -0.136 0.000 1.291 315 L HN 0.588 nan 8.230 nan 0.000 0.406 316 I N 2.571 123.182 120.570 0.069 0.000 2.468 316 I HA 0.779 4.948 4.170 -0.003 0.000 0.285 316 I C 0.205 176.405 176.117 0.139 0.000 1.039 316 I CA -0.309 60.985 61.300 -0.010 0.000 1.074 316 I CB 1.906 39.687 38.000 -0.365 0.000 1.228 316 I HN 0.765 nan 8.210 nan 0.000 0.436 317 G N 4.195 113.089 108.800 0.156 0.000 2.351 317 G HA2 0.421 4.379 3.960 -0.003 0.000 0.279 317 G HA3 0.421 4.379 3.960 -0.003 0.000 0.279 317 G C -1.767 173.055 174.900 -0.131 0.000 1.297 317 G CA -0.185 44.893 45.100 -0.037 0.000 0.886 317 G HN 0.709 nan 8.290 nan 0.000 0.493 318 A N -0.279 122.323 122.820 -0.363 0.000 2.650 318 A HA 0.708 5.027 4.320 -0.003 0.000 0.320 318 A C -0.022 177.341 177.584 -0.368 0.000 1.466 318 A CA -0.243 51.652 52.037 -0.237 0.000 1.099 318 A CB -0.368 18.538 19.000 -0.156 0.000 1.136 318 A HN 0.757 nan 8.150 nan 0.000 0.532 319 Y N 0.631 121.001 120.300 0.117 0.000 2.498 319 Y HA 0.217 4.765 4.550 -0.003 0.000 0.259 319 Y C 0.968 176.985 175.900 0.195 0.000 1.086 319 Y CA 0.050 58.267 58.100 0.194 0.000 1.287 319 Y CB 1.118 39.702 38.460 0.208 0.000 1.146 319 Y HN 0.630 nan 8.280 nan 0.000 0.523 320 C N 2.214 121.653 119.300 0.232 0.000 3.027 320 C HA 0.528 4.986 4.460 -0.003 0.000 0.350 320 C C 0.102 175.154 174.990 0.102 0.000 1.042 320 C CA -0.404 58.706 59.018 0.154 0.000 1.350 320 C CB -1.199 26.623 27.740 0.137 0.000 1.809 320 C HN 0.436 nan 8.230 nan 0.000 0.513 321 T N 1.106 115.710 114.554 0.084 0.000 2.910 321 T HA 0.723 5.072 4.350 -0.003 0.000 0.279 321 T C 0.065 174.832 174.700 0.112 0.000 0.989 321 T CA -0.504 61.645 62.100 0.080 0.000 0.968 321 T CB 1.706 70.608 68.868 0.056 0.000 1.135 321 T HN 0.896 nan 8.240 nan 0.000 0.562 322 S N 0.520 116.300 115.700 0.132 0.000 2.293 322 S HA 0.425 4.893 4.470 -0.003 0.000 0.154 322 S C 0.667 175.417 174.600 0.250 0.000 1.602 322 S CA -0.665 57.669 58.200 0.222 0.000 1.260 322 S CB -1.472 61.795 63.200 0.113 0.000 1.270 322 S HN 0.839 nan 8.310 nan 0.000 0.416 323 L N 1.505 122.862 121.223 0.223 0.000 4.097 323 L HA -0.333 4.006 4.340 -0.003 0.000 0.053 323 L C 1.101 178.000 176.870 0.049 0.000 3.753 323 L CA 2.188 57.073 54.840 0.075 0.000 1.255 323 L CB -0.693 41.374 42.059 0.014 0.000 3.173 323 L HN 0.733 nan 8.230 nan 0.000 0.791 324 D N -0.677 119.745 120.400 0.036 0.000 2.623 324 D HA 0.185 4.823 4.640 -0.003 0.000 0.252 324 D C 0.290 176.594 176.300 0.007 0.000 1.294 324 D CA -0.196 53.811 54.000 0.013 0.000 0.824 324 D CB 0.007 40.803 40.800 -0.007 0.000 1.070 324 D HN 0.465 nan 8.370 nan 0.000 0.487 325 M N 0.919 120.532 119.600 0.022 0.000 2.245 325 M HA 0.166 4.644 4.480 -0.003 0.000 0.344 325 M C -0.792 175.514 176.300 0.009 0.000 1.170 325 M CA 0.489 55.788 55.300 -0.002 0.000 1.135 325 M CB 0.802 33.411 32.600 0.015 0.000 1.574 325 M HN -0.221 nan 8.290 nan 0.000 0.452 326 T N 4.788 119.338 114.554 -0.007 0.000 2.794 326 T HA 0.659 5.007 4.350 -0.003 0.000 0.304 326 T C 0.076 174.795 174.700 0.031 0.000 0.973 326 T CA 0.001 62.108 62.100 0.012 0.000 0.972 326 T CB 0.298 69.157 68.868 -0.014 0.000 0.952 326 T HN 0.933 nan 8.240 nan 0.000 0.509 327 G N 2.473 111.322 108.800 0.082 0.000 2.321 327 G HA2 0.587 4.545 3.960 -0.003 0.000 0.296 327 G HA3 0.587 4.545 3.960 -0.003 0.000 0.296 327 G C -1.965 173.064 174.900 0.215 0.000 1.287 327 G CA -0.886 44.268 45.100 0.091 0.000 0.846 327 G HN 0.651 nan 8.290 nan 0.000 0.508 328 F N -1.106 118.867 119.950 0.037 0.000 2.741 328 F HA 0.884 5.409 4.527 -0.003 0.000 0.313 328 F C -0.380 175.443 175.800 0.039 0.000 1.153 328 F CA -0.663 57.362 58.000 0.042 0.000 0.931 328 F CB 1.505 40.535 39.000 0.050 0.000 1.335 328 F HN 1.166 nan 8.300 nan 0.000 0.460 329 S N 0.933 116.770 115.700 0.228 0.000 2.599 329 S HA 0.869 5.337 4.470 -0.003 0.000 0.287 329 S C -1.446 173.298 174.600 0.240 0.000 1.105 329 S CA -0.748 57.504 58.200 0.088 0.000 0.899 329 S CB 1.978 65.195 63.200 0.029 0.000 1.100 329 S HN 0.815 nan 8.310 nan 0.000 0.482 330 I N 1.571 122.237 120.570 0.160 0.000 2.436 330 I HA 0.419 4.587 4.170 -0.003 0.000 0.289 330 I C -0.642 175.547 176.117 0.119 0.000 1.010 330 I CA -0.328 61.084 61.300 0.186 0.000 1.098 330 I CB 2.423 40.560 38.000 0.229 0.000 1.266 330 I HN 0.679 nan 8.210 nan 0.000 0.434 331 T N 7.129 121.751 114.554 0.114 0.000 2.807 331 T HA 0.637 4.985 4.350 -0.003 0.000 0.279 331 T C -0.457 174.296 174.700 0.089 0.000 0.993 331 T CA -0.486 61.666 62.100 0.086 0.000 0.970 331 T CB 1.312 70.217 68.868 0.062 0.000 0.950 331 T HN 0.261 nan 8.240 nan 0.000 0.441 332 L N 3.636 124.921 121.223 0.104 0.000 2.356 332 L HA 0.647 4.985 4.340 -0.003 0.000 0.277 332 L C -1.127 175.811 176.870 0.115 0.000 0.996 332 L CA -1.079 53.818 54.840 0.095 0.000 0.822 332 L CB 1.811 43.929 42.059 0.097 0.000 1.256 332 L HN 0.369 nan 8.230 nan 0.000 0.413 333 L N 4.287 125.538 121.223 0.047 0.000 2.349 333 L HA 0.435 4.774 4.340 -0.003 0.000 0.278 333 L C -0.183 176.701 176.870 0.024 0.000 0.996 333 L CA -0.262 54.601 54.840 0.039 0.000 0.825 333 L CB 1.454 43.505 42.059 -0.012 0.000 1.243 333 L HN 0.450 nan 8.230 nan 0.000 0.412 334 K N 4.408 124.845 120.400 0.061 0.000 2.350 334 K HA 0.565 4.884 4.320 -0.003 0.000 0.279 334 K C -0.787 175.824 176.600 0.019 0.000 1.027 334 K CA -0.223 56.088 56.287 0.040 0.000 0.969 334 K CB 0.658 33.197 32.500 0.067 0.000 0.954 334 K HN 0.620 nan 8.250 nan 0.000 0.474 335 V N 0.032 119.949 119.914 0.005 0.000 3.182 335 V HA 0.612 4.730 4.120 -0.003 0.000 0.308 335 V C -1.324 174.776 176.094 0.010 0.000 1.240 335 V CA -0.873 61.430 62.300 0.005 0.000 1.063 335 V CB 1.954 33.764 31.823 -0.022 0.000 1.076 335 V HN 0.989 nan 8.190 nan 0.000 0.446 336 D N -1.277 119.135 120.400 0.019 0.000 2.837 336 D HA 0.443 5.081 4.640 -0.003 0.000 0.294 336 D C 0.250 176.566 176.300 0.026 0.000 1.158 336 D CA -0.240 53.772 54.000 0.020 0.000 1.073 336 D CB 0.379 41.193 40.800 0.022 0.000 1.419 336 D HN 0.350 nan 8.370 nan 0.000 0.584 337 D N -0.652 119.764 120.400 0.027 0.000 2.144 337 D HA -0.091 4.548 4.640 -0.003 0.000 0.200 337 D C 1.406 177.734 176.300 0.046 0.000 0.978 337 D CA 1.186 55.207 54.000 0.034 0.000 0.833 337 D CB 0.014 40.831 40.800 0.028 0.000 0.961 337 D HN 0.389 nan 8.370 nan 0.000 0.470 338 E N 0.068 120.294 120.200 0.043 0.000 2.110 338 E HA -0.096 4.252 4.350 -0.003 0.000 0.193 338 E C 2.138 178.779 176.600 0.068 0.000 0.988 338 E CA 1.171 57.601 56.400 0.049 0.000 0.804 338 E CB -0.605 29.119 29.700 0.039 0.000 0.745 338 E HN 0.294 nan 8.360 nan 0.000 0.458 339 T N 0.538 115.136 114.554 0.072 0.000 2.857 339 T HA 0.013 4.361 4.350 -0.003 0.000 0.266 339 T C 1.959 176.752 174.700 0.154 0.000 1.048 339 T CA 0.539 62.701 62.100 0.102 0.000 1.139 339 T CB -0.195 68.722 68.868 0.082 0.000 0.874 339 T HN 0.040 nan 8.240 nan 0.000 0.455 340 L N 0.889 122.185 121.223 0.121 0.000 2.083 340 L HA -0.038 4.300 4.340 -0.003 0.000 0.209 340 L C 3.113 180.099 176.870 0.193 0.000 1.083 340 L CA 1.127 56.061 54.840 0.156 0.000 0.752 340 L CB -0.680 41.428 42.059 0.080 0.000 0.899 340 L HN 0.294 nan 8.230 nan 0.000 0.433 341 A N 0.107 123.006 122.820 0.132 0.000 1.930 341 A HA -0.138 4.180 4.320 -0.003 0.000 0.217 341 A C 2.224 179.885 177.584 0.129 0.000 1.175 341 A CA 1.233 53.338 52.037 0.114 0.000 0.627 341 A CB -0.585 18.461 19.000 0.076 0.000 0.815 341 A HN 0.356 nan 8.150 nan 0.000 0.443 342 L N -1.712 119.593 121.223 0.137 0.000 2.141 342 L HA -0.189 4.149 4.340 -0.003 0.000 0.209 342 L C 2.593 179.566 176.870 0.172 0.000 1.094 342 L CA 1.168 56.083 54.840 0.125 0.000 0.763 342 L CB -0.474 41.654 42.059 0.114 0.000 0.908 342 L HN 0.769 nan 8.230 nan 0.000 0.437 343 W N 1.729 123.083 121.300 0.090 0.000 2.358 343 W HA -0.212 4.447 4.660 -0.003 0.000 0.303 343 W C 1.675 178.340 176.519 0.243 0.000 1.208 343 W CA 1.670 59.102 57.345 0.144 0.000 1.274 343 W CB -0.033 29.474 29.460 0.078 0.000 1.138 343 W HN 0.261 nan 8.180 nan 0.000 0.515 344 D N 0.721 121.256 120.400 0.226 0.000 2.317 344 D HA 0.032 4.670 4.640 -0.003 0.000 0.211 344 D C 1.078 177.496 176.300 0.198 0.000 0.966 344 D CA 0.800 54.892 54.000 0.153 0.000 0.876 344 D CB -0.531 40.343 40.800 0.124 0.000 0.927 344 D HN -0.044 nan 8.370 nan 0.000 0.519 345 A N 1.935 124.833 122.820 0.130 0.000 2.547 345 A HA 0.201 4.520 4.320 -0.003 0.000 0.233 345 A C -2.148 175.443 177.584 0.011 0.000 1.067 345 A CA -0.660 51.414 52.037 0.062 0.000 0.763 345 A CB -0.301 18.706 19.000 0.012 0.000 1.007 345 A HN -0.054 nan 8.150 nan 0.000 0.506 346 P HA 0.280 nan 4.420 nan 0.000 0.269 346 P C -0.642 176.329 177.300 -0.548 0.000 1.209 346 P CA 0.098 63.046 63.100 -0.254 0.000 0.776 346 P CB 0.757 32.376 31.700 -0.135 0.000 0.876 347 V N 3.880 123.215 119.914 -0.965 0.000 2.888 347 V HA 0.451 4.569 4.120 -0.003 0.000 0.309 347 V C -1.515 173.984 176.094 -0.991 0.000 1.114 347 V CA -0.471 61.292 62.300 -0.895 0.000 0.940 347 V CB 1.816 33.026 31.823 -1.022 0.000 1.021 347 V HN 0.544 nan 8.190 nan 0.000 0.426 348 H N 4.734 123.655 119.070 -0.247 0.000 2.917 348 H HA 0.536 5.090 4.556 -0.003 0.000 0.279 348 H C -0.322 174.934 175.328 -0.119 0.000 1.211 348 H CA 0.132 56.087 56.048 -0.155 0.000 1.534 348 H CB 1.489 31.194 29.762 -0.096 0.000 1.581 348 H HN 0.884 nan 8.280 nan 0.000 0.510 349 T N -1.061 113.468 114.554 -0.041 0.000 2.883 349 T HA 0.301 4.649 4.350 -0.003 0.000 0.296 349 T C -2.099 172.546 174.700 -0.091 0.000 1.117 349 T CA -2.094 59.969 62.100 -0.062 0.000 1.006 349 T CB 2.761 71.605 68.868 -0.040 0.000 1.191 349 T HN -0.075 nan 8.240 nan 0.000 0.508 350 P HA -0.099 nan 4.420 nan 0.000 0.216 350 P C 1.471 178.705 177.300 -0.109 0.000 1.157 350 P CA 2.038 64.967 63.100 -0.284 0.000 0.880 350 P CB -0.209 31.140 31.700 -0.586 0.000 0.791 351 A N -2.289 120.467 122.820 -0.108 0.000 2.044 351 A HA 0.167 4.485 4.320 -0.003 0.000 0.213 351 A C 0.934 178.631 177.584 0.188 0.000 1.169 351 A CA 0.640 52.683 52.037 0.010 0.000 0.724 351 A CB -0.289 18.640 19.000 -0.119 0.000 0.840 351 A HN 0.124 nan 8.150 nan 0.000 0.463 352 L N 0.044 121.324 121.223 0.094 0.000 2.439 352 L HA 0.425 4.763 4.340 -0.003 0.000 0.270 352 L C -1.221 175.515 176.870 -0.223 0.000 0.972 352 L CA -0.536 54.288 54.840 -0.026 0.000 0.836 352 L CB 2.087 44.029 42.059 -0.194 0.000 1.255 352 L HN 0.236 nan 8.230 nan 0.000 0.404 353 N N 3.404 122.030 118.700 -0.123 0.000 2.533 353 N HA 0.629 5.367 4.740 -0.003 0.000 0.289 353 N C -1.638 173.912 175.510 0.065 0.000 1.103 353 N CA -0.470 52.513 53.050 -0.111 0.000 0.877 353 N CB 1.335 39.865 38.487 0.072 0.000 1.419 353 N HN 0.472 nan 8.380 nan 0.000 0.517 354 W N 3.104 124.326 121.300 -0.130 0.000 3.005 354 W HA 0.839 5.497 4.660 -0.003 0.000 0.343 354 W C -0.011 176.420 176.519 -0.147 0.000 1.243 354 W CA -0.545 56.747 57.345 -0.088 0.000 1.186 354 W CB 0.102 29.514 29.460 -0.082 0.000 1.453 354 W HN 0.711 nan 8.180 nan 0.000 0.575 355 G N 1.285 110.273 108.800 0.312 0.000 2.707 355 G HA2 0.082 4.041 3.960 -0.003 0.000 0.686 355 G HA3 0.082 4.041 3.960 -0.003 0.000 0.686 355 G C -0.302 174.727 174.900 0.215 0.000 1.315 355 G CA -0.451 44.773 45.100 0.207 0.000 0.832 355 G HN 1.162 nan 8.290 nan 0.000 0.573 356 K N 0.000 120.503 120.400 0.172 0.000 2.780 356 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 356 K CA 0.000 56.382 56.287 0.158 0.000 0.838 356 K CB 0.000 32.559 32.500 0.098 0.000 1.064 356 K HN 0.000 nan 8.250 nan 0.000 0.543