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 2gft_1_B DATA FIRST_RESID 11 DATA SEQUENCE GLYVEKVSGL RKDFIKGVDV SSIIALEESG VAFYNESGKK QDIFKTLKEA DATA SEQUENCE GVNYVRVRIW NDPYDANGNG YGGGNNDLEK AIQIGKRATA NGMKLLADFH DATA SEQUENCE YSDFWADPAK QKAPKAWANL NFEDKKTALY QYTKQSLKAM KAAGIDIGMV DATA SEQUENCE QVGNETNGGL AGETDWAKMS QLFNAGSQAV RETDSNILVA LHFTNPETSG DATA SEQUENCE RYAWIAETLH RHHVDYDVFA SSYYPFWHGT LKNLTSVLTS VADTYGKKVM DATA SEQUENCE VAATSYTYTA EDGDGHGNTA PKNGQTLNNP VTVQGQANAV RDVIQAVSDV DATA SEQUENCE GEAGIGVFYW EPAWIPVGPA HRLEKNKALW ETYGSGWATS YAAEYDPEDA DATA SEQUENCE GKWFGGSAVD NQALFDFKGR PLPSLHVFQY VDTGTPF 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 11 G C 0.000 174.784 174.900 -0.194 0.000 0.946 11 G CA 0.000 44.991 45.100 -0.181 0.000 0.502 12 L N 0.511 121.613 121.223 -0.201 0.000 2.317 12 L HA 0.782 5.121 4.340 -0.001 0.000 0.281 12 L C -1.338 175.352 176.870 -0.300 0.000 1.024 12 L CA -1.024 53.754 54.840 -0.104 0.000 0.810 12 L CB 1.285 43.393 42.059 0.082 0.000 1.240 12 L HN 0.485 nan 8.230 nan 0.000 0.427 13 Y N 3.905 124.201 120.300 -0.006 0.000 2.330 13 Y HA 0.660 5.209 4.550 -0.001 0.000 0.336 13 Y C -0.250 175.643 175.900 -0.013 0.000 1.036 13 Y CA -0.695 57.374 58.100 -0.051 0.000 1.125 13 Y CB 1.631 40.054 38.460 -0.061 0.000 1.194 13 Y HN 0.233 nan 8.280 nan 0.000 0.469 14 V N 2.945 122.918 119.914 0.098 0.000 2.668 14 V HA 0.182 4.301 4.120 -0.001 0.000 0.304 14 V C -0.540 175.567 176.094 0.022 0.000 1.071 14 V CA -1.329 61.014 62.300 0.072 0.000 0.894 14 V CB 1.864 33.760 31.823 0.122 0.000 1.008 14 V HN 0.759 nan 8.190 nan 0.000 0.425 15 E N 4.375 124.585 120.200 0.017 0.000 2.290 15 E HA 0.171 4.520 4.350 -0.001 0.000 0.277 15 E C 0.180 176.776 176.600 -0.008 0.000 1.035 15 E CA -0.497 55.903 56.400 -0.000 0.000 0.873 15 E CB 0.728 30.426 29.700 -0.003 0.000 1.029 15 E HN 0.605 nan 8.360 nan 0.000 0.419 16 K N 3.383 123.776 120.400 -0.011 0.000 2.543 16 K HA -0.055 4.264 4.320 -0.001 0.000 0.279 16 K C -0.822 175.762 176.600 -0.027 0.000 1.001 16 K CA -0.122 56.157 56.287 -0.013 0.000 1.088 16 K CB 0.454 32.950 32.500 -0.008 0.000 0.863 16 K HN 0.303 nan 8.250 nan 0.000 0.488 17 V N 5.271 125.157 119.914 -0.045 0.000 2.427 17 V HA -0.005 4.114 4.120 -0.001 0.000 0.268 17 V C 0.189 176.239 176.094 -0.073 0.000 1.046 17 V CA -0.290 61.965 62.300 -0.076 0.000 0.970 17 V CB 0.714 32.458 31.823 -0.132 0.000 1.001 17 V HN 0.890 nan 8.190 nan 0.000 0.476 18 S N 3.836 119.501 115.700 -0.057 0.000 2.528 18 S HA 0.531 5.000 4.470 -0.001 0.000 0.277 18 S C 1.175 175.744 174.600 -0.052 0.000 1.297 18 S CA 0.158 58.332 58.200 -0.044 0.000 1.052 18 S CB 1.059 64.241 63.200 -0.029 0.000 0.917 18 S HN 1.875 nan 8.310 nan 0.000 0.492 19 G N 1.126 109.901 108.800 -0.041 0.000 2.176 19 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.253 19 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.253 19 G C -0.109 174.759 174.900 -0.053 0.000 0.979 19 G CA 0.003 45.081 45.100 -0.035 0.000 0.641 19 G HN 0.996 nan 8.290 nan 0.000 0.530 20 L N 2.906 124.073 121.223 -0.095 0.000 2.534 20 L HA 0.419 4.758 4.340 -0.001 0.000 0.271 20 L C 1.153 177.988 176.870 -0.058 0.000 1.178 20 L CA -0.525 54.218 54.840 -0.162 0.000 0.907 20 L CB 0.147 42.068 42.059 -0.229 0.000 1.164 20 L HN 0.250 nan 8.230 nan 0.000 0.482 21 R N 4.850 125.355 120.500 0.007 0.000 2.590 21 R HA 0.040 4.380 4.340 -0.001 0.000 0.274 21 R C 1.195 177.563 176.300 0.113 0.000 1.061 21 R CA -0.337 55.817 56.100 0.089 0.000 1.081 21 R CB 0.150 30.547 30.300 0.162 0.000 0.984 21 R HN 0.593 nan 8.270 nan 0.000 0.448 22 K N 1.931 122.386 120.400 0.092 0.000 2.283 22 K HA -0.142 4.177 4.320 -0.001 0.000 0.202 22 K C 0.258 176.929 176.600 0.117 0.000 1.048 22 K CA 1.682 58.023 56.287 0.090 0.000 0.948 22 K CB 0.073 32.612 32.500 0.064 0.000 0.742 22 K HN 0.602 nan 8.250 nan 0.000 0.458 23 D N -0.325 120.157 120.400 0.136 0.000 2.424 23 D HA 0.019 4.658 4.640 -0.001 0.000 0.220 23 D C -0.057 176.342 176.300 0.166 0.000 1.150 23 D CA -0.853 53.225 54.000 0.130 0.000 0.831 23 D CB -0.951 39.907 40.800 0.097 0.000 0.981 23 D HN 0.013 nan 8.370 nan 0.000 0.500 24 F N 1.680 121.655 119.950 0.042 0.000 2.623 24 F HA 0.108 4.635 4.527 -0.001 0.000 0.383 24 F C 0.698 176.508 175.800 0.018 0.000 1.077 24 F CA -0.362 57.657 58.000 0.032 0.000 1.268 24 F CB 0.368 39.389 39.000 0.035 0.000 1.053 24 F HN -0.112 nan 8.300 nan 0.000 0.571 25 I N 6.910 127.202 120.570 -0.464 0.000 2.505 25 I HA 0.003 4.172 4.170 -0.001 0.000 0.287 25 I C -0.149 175.739 176.117 -0.383 0.000 1.104 25 I CA 0.353 61.408 61.300 -0.407 0.000 1.387 25 I CB 0.152 37.776 38.000 -0.627 0.000 1.404 25 I HN 0.456 nan 8.210 nan 0.000 0.528 26 K N 5.771 126.074 120.400 -0.161 0.000 2.419 26 K HA 0.472 4.791 4.320 -0.001 0.000 0.244 26 K C 0.116 176.482 176.600 -0.391 0.000 1.045 26 K CA -0.306 55.913 56.287 -0.112 0.000 1.004 26 K CB 1.439 33.973 32.500 0.057 0.000 1.376 26 K HN 0.750 nan 8.250 nan 0.000 0.460 27 G N 0.690 109.141 108.800 -0.581 0.000 2.568 27 G HA2 0.655 4.614 3.960 -0.001 0.000 0.313 27 G HA3 0.655 4.614 3.960 -0.001 0.000 0.313 27 G C -0.871 173.927 174.900 -0.171 0.000 1.227 27 G CA -0.702 44.020 45.100 -0.630 0.000 0.979 27 G HN 0.311 nan 8.290 nan 0.000 0.486 28 V N -1.736 118.221 119.914 0.071 0.000 2.760 28 V HA 0.655 4.775 4.120 -0.001 0.000 0.309 28 V C -1.469 174.800 176.094 0.291 0.000 1.077 28 V CA -1.163 61.268 62.300 0.218 0.000 0.910 28 V CB 2.136 33.990 31.823 0.052 0.000 1.008 28 V HN 0.593 nan 8.190 nan 0.000 0.424 29 D N 3.466 124.032 120.400 0.277 0.000 2.412 29 D HA 0.416 5.055 4.640 -0.001 0.000 0.224 29 D C 0.319 176.574 176.300 -0.075 0.000 1.093 29 D CA -0.135 53.939 54.000 0.123 0.000 0.850 29 D CB 1.744 42.662 40.800 0.198 0.000 1.046 29 D HN 0.913 nan 8.370 nan 0.000 0.507 30 V N 1.682 121.523 119.914 -0.122 0.000 2.843 30 V HA 0.255 4.374 4.120 -0.001 0.000 0.366 30 V C 1.217 177.148 176.094 -0.271 0.000 1.283 30 V CA -0.491 61.660 62.300 -0.248 0.000 1.303 30 V CB 0.133 31.741 31.823 -0.359 0.000 1.418 30 V HN 0.284 nan 8.190 nan 0.000 0.598 31 S N 1.883 117.408 115.700 -0.293 0.000 2.419 31 S HA -0.141 4.328 4.470 -0.001 0.000 0.233 31 S C 2.098 176.483 174.600 -0.357 0.000 1.016 31 S CA 1.810 59.831 58.200 -0.297 0.000 0.974 31 S CB -0.128 62.875 63.200 -0.328 0.000 0.786 31 S HN 1.017 nan 8.310 nan 0.000 0.492 32 S N 1.144 116.524 115.700 -0.532 0.000 2.522 32 S HA 0.049 4.518 4.470 -0.001 0.000 0.227 32 S C 1.629 176.029 174.600 -0.334 0.000 0.986 32 S CA 0.114 57.949 58.200 -0.608 0.000 0.929 32 S CB -0.467 61.903 63.200 -1.383 0.000 0.769 32 S HN 0.329 nan 8.310 nan 0.000 0.529 33 I N 2.506 122.911 120.570 -0.276 0.000 2.151 33 I HA -0.189 3.980 4.170 -0.001 0.000 0.243 33 I C 1.867 177.943 176.117 -0.067 0.000 1.080 33 I CA 1.182 62.371 61.300 -0.185 0.000 1.339 33 I CB -0.446 37.407 38.000 -0.246 0.000 1.039 33 I HN 0.220 nan 8.210 nan 0.000 0.409 34 I N 1.073 121.611 120.570 -0.053 0.000 2.099 34 I HA -0.282 3.887 4.170 -0.001 0.000 0.239 34 I C 2.744 178.866 176.117 0.007 0.000 1.066 34 I CA 1.792 63.083 61.300 -0.014 0.000 1.324 34 I CB -2.288 35.703 38.000 -0.015 0.000 1.037 34 I HN 0.306 nan 8.210 nan 0.000 0.401 35 A N 0.826 123.661 122.820 0.024 0.000 1.948 35 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 35 A C 2.462 180.100 177.584 0.091 0.000 1.177 35 A CA 1.649 53.744 52.037 0.097 0.000 0.636 35 A CB -0.914 18.175 19.000 0.148 0.000 0.815 35 A HN 0.452 nan 8.150 nan 0.000 0.449 36 L N -1.109 120.158 121.223 0.072 0.000 2.072 36 L HA -0.153 4.187 4.340 -0.001 0.000 0.205 36 L C 2.620 179.526 176.870 0.058 0.000 1.079 36 L CA 1.415 56.326 54.840 0.118 0.000 0.752 36 L CB -0.523 41.642 42.059 0.177 0.000 0.906 36 L HN 0.473 nan 8.230 nan 0.000 0.436 37 E N 0.054 120.280 120.200 0.042 0.000 2.110 37 E HA -0.241 4.109 4.350 -0.001 0.000 0.193 37 E C 1.974 178.519 176.600 -0.093 0.000 0.988 37 E CA 1.114 57.517 56.400 0.005 0.000 0.804 37 E CB -0.049 29.663 29.700 0.020 0.000 0.745 37 E HN 0.520 nan 8.360 nan 0.000 0.458 38 E N 0.487 120.601 120.200 -0.144 0.000 2.204 38 E HA -0.090 4.259 4.350 -0.001 0.000 0.195 38 E C 1.702 177.821 176.600 -0.803 0.000 0.990 38 E CA 0.717 56.902 56.400 -0.358 0.000 0.821 38 E CB 0.076 29.640 29.700 -0.228 0.000 0.750 38 E HN 0.041 nan 8.360 nan 0.000 0.477 39 S N -0.560 114.847 115.700 -0.489 0.000 2.607 39 S HA 0.096 4.566 4.470 -0.001 0.000 0.224 39 S C 1.282 175.777 174.600 -0.175 0.000 0.969 39 S CA 0.527 58.517 58.200 -0.350 0.000 0.927 39 S CB 0.533 63.752 63.200 0.033 0.000 0.772 39 S HN 0.512 nan 8.310 nan 0.000 0.533 40 G N 0.940 109.636 108.800 -0.173 0.000 2.141 40 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.242 40 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.242 40 G C 0.125 174.989 174.900 -0.059 0.000 0.982 40 G CA -0.010 45.035 45.100 -0.092 0.000 0.662 40 G HN 0.417 nan 8.290 nan 0.000 0.527 41 V N 0.854 120.738 119.914 -0.051 0.000 2.637 41 V HA 0.603 4.722 4.120 -0.001 0.000 0.296 41 V C 0.849 176.848 176.094 -0.158 0.000 1.046 41 V CA 0.475 62.719 62.300 -0.093 0.000 1.066 41 V CB 1.301 33.093 31.823 -0.051 0.000 0.968 41 V HN 1.219 nan 8.190 nan 0.000 0.483 42 A N 5.024 127.670 122.820 -0.289 0.000 2.374 42 A HA 0.926 5.246 4.320 -0.001 0.000 0.317 42 A C -1.173 176.014 177.584 -0.661 0.000 1.094 42 A CA -0.468 51.364 52.037 -0.343 0.000 0.765 42 A CB 1.093 19.924 19.000 -0.281 0.000 1.268 42 A HN 0.593 nan 8.150 nan 0.000 0.438 43 F N -0.054 119.643 119.950 -0.421 0.000 2.561 43 F HA 0.701 5.228 4.527 -0.001 0.000 0.321 43 F C -0.615 174.885 175.800 -0.500 0.000 1.065 43 F CA -0.188 57.611 58.000 -0.336 0.000 0.934 43 F CB 1.973 40.765 39.000 -0.347 0.000 1.215 43 F HN 0.538 nan 8.300 nan 0.000 0.471 44 Y N 0.256 120.710 120.300 0.257 0.000 2.602 44 Y HA 0.380 4.929 4.550 -0.001 0.000 0.342 44 Y C -0.044 175.980 175.900 0.207 0.000 1.029 44 Y CA -1.360 56.847 58.100 0.178 0.000 1.080 44 Y CB 1.186 39.716 38.460 0.116 0.000 1.284 44 Y HN 0.595 nan 8.280 nan 0.000 0.485 45 N N -0.403 118.464 118.700 0.278 0.000 2.418 45 N HA 0.097 4.837 4.740 -0.001 0.000 0.283 45 N C 0.340 175.928 175.510 0.130 0.000 1.267 45 N CA -0.448 52.705 53.050 0.171 0.000 0.975 45 N CB 0.198 38.751 38.487 0.110 0.000 1.167 45 N HN 0.796 nan 8.380 nan 0.000 0.581 46 E N -1.480 118.751 120.200 0.052 0.000 2.427 46 E HA 0.004 4.353 4.350 -0.001 0.000 0.196 46 E C 0.548 177.171 176.600 0.038 0.000 1.028 46 E CA 0.497 56.911 56.400 0.023 0.000 0.864 46 E CB -0.228 29.462 29.700 -0.017 0.000 0.813 46 E HN 0.463 nan 8.360 nan 0.000 0.514 47 S N 0.267 115.999 115.700 0.055 0.000 2.515 47 S HA 0.101 4.570 4.470 -0.001 0.000 0.231 47 S C 1.498 176.130 174.600 0.053 0.000 0.987 47 S CA 0.686 58.916 58.200 0.050 0.000 0.936 47 S CB 0.138 63.370 63.200 0.053 0.000 0.766 47 S HN 0.691 nan 8.310 nan 0.000 0.528 48 G N 1.041 109.887 108.800 0.077 0.000 2.144 48 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.218 48 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.218 48 G C -0.135 174.849 174.900 0.139 0.000 0.988 48 G CA -0.207 44.922 45.100 0.048 0.000 0.659 48 G HN 0.437 nan 8.290 nan 0.000 0.522 49 K N 0.403 120.937 120.400 0.223 0.000 2.156 49 K HA 0.505 4.824 4.320 -0.001 0.000 0.254 49 K C 0.487 177.282 176.600 0.326 0.000 0.950 49 K CA -0.802 55.642 56.287 0.263 0.000 0.849 49 K CB 1.227 33.809 32.500 0.137 0.000 1.100 49 K HN 0.088 nan 8.250 nan 0.000 0.434 50 K N 2.338 122.870 120.400 0.220 0.000 2.484 50 K HA -0.067 4.253 4.320 -0.001 0.000 0.280 50 K C -0.395 176.180 176.600 -0.041 0.000 1.013 50 K CA 0.821 57.037 56.287 -0.118 0.000 1.029 50 K CB 0.499 32.913 32.500 -0.143 0.000 0.902 50 K HN 0.449 nan 8.250 nan 0.000 0.481 51 Q N 2.111 121.867 119.800 -0.073 0.000 2.391 51 Q HA 0.060 4.399 4.340 -0.001 0.000 0.279 51 Q C -1.678 174.317 176.000 -0.008 0.000 1.028 51 Q CA -0.829 54.971 55.803 -0.004 0.000 0.836 51 Q CB 1.724 30.489 28.738 0.046 0.000 1.414 51 Q HN 0.532 nan 8.270 nan 0.000 0.397 52 D N 2.606 123.012 120.400 0.010 0.000 2.520 52 D HA -0.078 4.561 4.640 -0.001 0.000 0.243 52 D C 0.953 177.251 176.300 -0.002 0.000 1.160 52 D CA 0.564 54.580 54.000 0.028 0.000 0.877 52 D CB 0.619 41.456 40.800 0.063 0.000 1.150 52 D HN 0.688 nan 8.370 nan 0.000 0.494 53 I N 3.684 124.177 120.570 -0.130 0.000 2.264 53 I HA -0.313 3.856 4.170 -0.001 0.000 0.248 53 I C 1.488 177.423 176.117 -0.304 0.000 1.111 53 I CA 1.132 62.221 61.300 -0.352 0.000 1.382 53 I CB -0.012 37.449 38.000 -0.899 0.000 1.060 53 I HN 0.406 nan 8.210 nan 0.000 0.418 54 F N 1.039 120.903 119.950 -0.144 0.000 2.202 54 F HA -0.248 4.279 4.527 -0.001 0.000 0.301 54 F C 2.514 178.272 175.800 -0.069 0.000 1.082 54 F CA 1.694 59.630 58.000 -0.107 0.000 1.313 54 F CB -0.540 38.395 39.000 -0.107 0.000 1.024 54 F HN 0.010 nan 8.300 nan 0.000 0.495 55 K N 0.002 120.468 120.400 0.110 0.000 2.062 55 K HA -0.121 4.198 4.320 -0.001 0.000 0.205 55 K C 1.893 178.513 176.600 0.033 0.000 1.051 55 K CA 1.728 58.051 56.287 0.059 0.000 0.941 55 K CB -0.210 32.319 32.500 0.048 0.000 0.719 55 K HN 0.150 nan 8.250 nan 0.000 0.440 56 T N 1.926 116.499 114.554 0.033 0.000 2.777 56 T HA -0.100 4.249 4.350 -0.001 0.000 0.266 56 T C 1.647 176.353 174.700 0.010 0.000 1.040 56 T CA 0.724 62.851 62.100 0.046 0.000 1.141 56 T CB -0.071 68.879 68.868 0.136 0.000 0.868 56 T HN 0.038 nan 8.240 nan 0.000 0.444 57 L N 1.360 122.572 121.223 -0.018 0.000 2.012 57 L HA -0.019 4.320 4.340 -0.001 0.000 0.210 57 L C 2.455 179.277 176.870 -0.080 0.000 1.073 57 L CA 1.692 56.487 54.840 -0.075 0.000 0.748 57 L CB -1.185 40.786 42.059 -0.147 0.000 0.891 57 L HN 0.142 nan 8.230 nan 0.000 0.431 58 K N 0.519 120.897 120.400 -0.037 0.000 2.009 58 K HA -0.207 4.113 4.320 -0.001 0.000 0.210 58 K C 1.997 178.583 176.600 -0.023 0.000 1.049 58 K CA 1.701 57.971 56.287 -0.027 0.000 0.929 58 K CB -0.305 32.196 32.500 0.001 0.000 0.714 58 K HN 0.331 nan 8.250 nan 0.000 0.440 59 E N -0.862 119.331 120.200 -0.012 0.000 2.265 59 E HA -0.111 4.238 4.350 -0.001 0.000 0.196 59 E C 1.400 177.991 176.600 -0.015 0.000 0.996 59 E CA 0.938 57.335 56.400 -0.005 0.000 0.832 59 E CB -0.091 29.610 29.700 0.003 0.000 0.756 59 E HN 0.455 nan 8.360 nan 0.000 0.491 60 A N -0.249 122.548 122.820 -0.038 0.000 2.238 60 A HA 0.264 4.584 4.320 -0.001 0.000 0.208 60 A C 1.696 179.288 177.584 0.013 0.000 1.177 60 A CA 0.776 52.791 52.037 -0.036 0.000 0.804 60 A CB -0.193 18.776 19.000 -0.051 0.000 0.823 60 A HN 0.322 nan 8.150 nan 0.000 0.482 61 G N -1.480 107.309 108.800 -0.019 0.000 2.157 61 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.239 61 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.239 61 G C 0.217 175.066 174.900 -0.085 0.000 0.982 61 G CA 0.032 45.129 45.100 -0.005 0.000 0.650 61 G HN 0.770 nan 8.290 nan 0.000 0.527 62 V N 1.490 121.261 119.914 -0.237 0.000 2.599 62 V HA 0.266 4.385 4.120 -0.001 0.000 0.300 62 V C 1.203 177.198 176.094 -0.166 0.000 1.034 62 V CA 1.100 63.177 62.300 -0.372 0.000 1.115 62 V CB 1.028 32.576 31.823 -0.459 0.000 0.934 62 V HN 0.692 nan 8.190 nan 0.000 0.485 63 N N 2.227 120.857 118.700 -0.117 0.000 2.200 63 N HA 0.191 4.930 4.740 -0.001 0.000 0.224 63 N C -0.793 174.699 175.510 -0.031 0.000 1.179 63 N CA -0.263 52.759 53.050 -0.048 0.000 0.877 63 N CB 0.363 38.852 38.487 0.003 0.000 1.072 63 N HN 0.563 nan 8.380 nan 0.000 0.519 64 Y N -0.619 119.597 120.300 -0.140 0.000 2.480 64 Y HA 0.503 5.053 4.550 -0.001 0.000 0.329 64 Y C -1.424 174.493 175.900 0.028 0.000 1.127 64 Y CA -1.003 57.059 58.100 -0.063 0.000 1.037 64 Y CB 2.029 40.376 38.460 -0.190 0.000 1.320 64 Y HN -0.194 nan 8.280 nan 0.000 0.446 65 V N 4.895 125.021 119.914 0.353 0.000 2.604 65 V HA 0.593 4.712 4.120 -0.001 0.000 0.305 65 V C -0.666 175.655 176.094 0.378 0.000 1.043 65 V CA -0.957 61.533 62.300 0.318 0.000 0.888 65 V CB 2.017 33.983 31.823 0.238 0.000 0.995 65 V HN 0.674 nan 8.190 nan 0.000 0.429 66 R N 2.653 123.337 120.500 0.307 0.000 2.514 66 R HA 0.821 5.161 4.340 -0.001 0.000 0.301 66 R C -1.763 174.540 176.300 0.005 0.000 0.962 66 R CA -0.408 55.739 56.100 0.080 0.000 0.882 66 R CB 1.983 32.219 30.300 -0.106 0.000 1.143 66 R HN 0.535 nan 8.270 nan 0.000 0.452 67 V N 5.630 125.489 119.914 -0.091 0.000 2.577 67 V HA 0.463 4.582 4.120 -0.001 0.000 0.303 67 V C -0.776 175.157 176.094 -0.268 0.000 1.042 67 V CA -0.916 61.284 62.300 -0.166 0.000 0.872 67 V CB 1.717 33.438 31.823 -0.171 0.000 0.998 67 V HN 0.897 nan 8.190 nan 0.000 0.423 68 R N 6.270 126.565 120.500 -0.341 0.000 2.441 68 R HA 0.687 5.026 4.340 -0.001 0.000 0.284 68 R C -1.099 174.749 176.300 -0.754 0.000 1.070 68 R CA -0.469 55.304 56.100 -0.544 0.000 1.047 68 R CB 0.973 30.825 30.300 -0.747 0.000 1.016 68 R HN 0.623 nan 8.270 nan 0.000 0.477 69 I N 2.422 122.558 120.570 -0.723 0.000 2.439 69 I HA 0.319 4.488 4.170 -0.001 0.000 0.285 69 I C -0.663 175.243 176.117 -0.352 0.000 1.021 69 I CA -0.744 60.241 61.300 -0.524 0.000 1.091 69 I CB 1.275 38.991 38.000 -0.475 0.000 1.242 69 I HN 0.441 nan 8.210 nan 0.000 0.439 70 W N 4.995 126.191 121.300 -0.175 0.000 2.496 70 W HA 0.393 5.052 4.660 -0.001 0.000 0.327 70 W C 1.102 177.562 176.519 -0.099 0.000 1.086 70 W CA -0.783 56.473 57.345 -0.148 0.000 1.222 70 W CB 0.754 30.091 29.460 -0.205 0.000 1.304 70 W HN 0.571 nan 8.180 nan 0.000 0.547 71 N N 1.007 119.726 118.700 0.033 0.000 2.039 71 N HA -0.190 4.549 4.740 -0.001 0.000 0.193 71 N C -0.285 175.161 175.510 -0.106 0.000 1.044 71 N CA 1.616 54.533 53.050 -0.222 0.000 0.847 71 N CB 0.102 38.198 38.487 -0.651 0.000 1.030 71 N HN 0.336 nan 8.380 nan 0.000 0.422 72 D N -0.269 120.030 120.400 -0.169 0.000 2.517 72 D HA 0.172 4.811 4.640 -0.001 0.000 0.263 72 D C -2.532 173.540 176.300 -0.380 0.000 1.233 72 D CA -1.665 52.251 54.000 -0.140 0.000 0.849 72 D CB 0.988 41.695 40.800 -0.154 0.000 1.261 72 D HN 0.033 nan 8.370 nan 0.000 0.516 73 P HA 0.107 nan 4.420 nan 0.000 0.246 73 P C -1.079 175.173 177.300 -1.746 0.000 1.686 73 P CA 0.059 62.542 63.100 -1.028 0.000 0.867 73 P CB -0.745 30.646 31.700 -0.515 0.000 1.733 74 Y N -0.301 119.249 120.300 -1.249 0.000 2.524 74 Y HA 0.267 4.816 4.550 -0.001 0.000 0.347 74 Y C 0.802 176.248 175.900 -0.756 0.000 1.005 74 Y CA -1.198 56.361 58.100 -0.902 0.000 1.025 74 Y CB 1.138 39.321 38.460 -0.462 0.000 1.275 74 Y HN -0.101 nan 8.280 nan 0.000 0.460 75 D N 0.679 120.946 120.400 -0.221 0.000 2.380 75 D HA 0.226 4.865 4.640 -0.001 0.000 0.254 75 D C 1.216 177.479 176.300 -0.063 0.000 1.288 75 D CA 0.067 54.059 54.000 -0.014 0.000 1.008 75 D CB 0.467 41.311 40.800 0.074 0.000 1.099 75 D HN 0.608 nan 8.370 nan 0.000 0.537 76 A N -0.074 122.728 122.820 -0.031 0.000 1.978 76 A HA -0.218 4.101 4.320 -0.001 0.000 0.220 76 A C 1.606 179.144 177.584 -0.077 0.000 1.170 76 A CA 1.352 53.361 52.037 -0.046 0.000 0.636 76 A CB -0.743 18.244 19.000 -0.022 0.000 0.810 76 A HN 0.560 nan 8.150 nan 0.000 0.448 77 N N -0.819 117.824 118.700 -0.095 0.000 2.398 77 N HA 0.181 4.920 4.740 -0.001 0.000 0.188 77 N C 1.060 176.473 175.510 -0.161 0.000 1.122 77 N CA 0.973 53.950 53.050 -0.122 0.000 0.866 77 N CB 0.215 38.626 38.487 -0.127 0.000 0.970 77 N HN 0.651 nan 8.380 nan 0.000 0.462 78 G N 0.826 109.527 108.800 -0.165 0.000 2.147 78 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.244 78 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.244 78 G C -0.419 174.398 174.900 -0.139 0.000 1.005 78 G CA -0.440 44.539 45.100 -0.202 0.000 0.713 78 G HN 0.282 nan 8.290 nan 0.000 0.515 79 N N 1.296 119.862 118.700 -0.224 0.000 2.411 79 N HA 0.439 5.178 4.740 -0.001 0.000 0.259 79 N C 1.011 176.418 175.510 -0.171 0.000 1.103 79 N CA 0.632 53.453 53.050 -0.383 0.000 0.954 79 N CB 1.244 39.046 38.487 -1.142 0.000 1.085 79 N HN 0.508 nan 8.380 nan 0.000 0.485 80 G N 1.285 110.072 108.800 -0.021 0.000 2.391 80 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.234 80 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.234 80 G C 0.409 175.236 174.900 -0.123 0.000 1.284 80 G CA -0.097 44.876 45.100 -0.212 0.000 0.873 80 G HN 0.537 nan 8.290 nan 0.000 0.549 81 Y N 1.571 121.565 120.300 -0.511 0.000 2.571 81 Y HA 0.175 4.725 4.550 -0.001 0.000 0.294 81 Y C 2.077 177.692 175.900 -0.474 0.000 1.141 81 Y CA 0.182 57.842 58.100 -0.733 0.000 1.308 81 Y CB -0.745 36.781 38.460 -1.556 0.000 1.002 81 Y HN 1.047 nan 8.280 nan 0.000 0.551 82 G N -0.615 108.187 108.800 0.003 0.000 2.527 82 G HA2 0.049 4.009 3.960 -0.001 0.000 0.227 82 G HA3 0.049 4.009 3.960 -0.001 0.000 0.227 82 G C 0.778 175.976 174.900 0.496 0.000 1.291 82 G CA 0.003 45.244 45.100 0.236 0.000 0.904 82 G HN 1.027 nan 8.290 nan 0.000 0.577 83 G N -1.217 108.001 108.800 0.695 0.000 2.203 83 G HA2 0.356 4.316 3.960 -0.001 0.000 0.263 83 G HA3 0.356 4.316 3.960 -0.001 0.000 0.263 83 G C 1.842 177.097 174.900 0.590 0.000 1.012 83 G CA 1.069 46.761 45.100 0.987 0.000 0.749 83 G HN 3.099 nan 8.290 nan 0.000 0.512 84 G N -0.592 108.433 108.800 0.376 0.000 2.176 84 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.232 84 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.232 84 G C 0.521 175.489 174.900 0.114 0.000 0.986 84 G CA 0.427 45.592 45.100 0.109 0.000 0.643 84 G HN 1.838 nan 8.290 nan 0.000 0.522 85 N N -0.180 118.648 118.700 0.215 0.000 2.725 85 N HA -0.173 4.566 4.740 -0.001 0.000 0.251 85 N C -0.191 175.338 175.510 0.032 0.000 1.031 85 N CA 1.452 54.528 53.050 0.042 0.000 0.720 85 N CB -1.721 36.743 38.487 -0.037 0.000 0.930 85 N HN 0.848 nan 8.380 nan 0.000 0.543 86 N N 1.496 120.247 118.700 0.085 0.000 2.448 86 N HA 0.114 4.853 4.740 -0.001 0.000 0.250 86 N C -0.221 175.203 175.510 -0.144 0.000 1.136 86 N CA -0.324 52.597 53.050 -0.215 0.000 0.953 86 N CB 0.569 38.634 38.487 -0.703 0.000 1.251 86 N HN 0.321 nan 8.380 nan 0.000 0.502 87 D N 0.618 120.991 120.400 -0.045 0.000 2.621 87 D HA 0.119 4.758 4.640 -0.001 0.000 0.255 87 D C 0.978 177.268 176.300 -0.017 0.000 1.122 87 D CA -0.796 53.223 54.000 0.031 0.000 1.096 87 D CB 0.285 41.182 40.800 0.162 0.000 1.282 87 D HN 0.041 nan 8.370 nan 0.000 0.619 88 L N -0.122 121.127 121.223 0.044 0.000 2.013 88 L HA -0.172 4.168 4.340 -0.001 0.000 0.212 88 L C 1.947 178.799 176.870 -0.030 0.000 1.073 88 L CA 2.020 56.860 54.840 0.001 0.000 0.753 88 L CB -0.926 41.166 42.059 0.056 0.000 0.890 88 L HN 0.638 nan 8.230 nan 0.000 0.432 89 E N 0.040 120.239 120.200 -0.001 0.000 2.085 89 E HA -0.270 4.079 4.350 -0.001 0.000 0.194 89 E C 2.146 178.723 176.600 -0.039 0.000 0.994 89 E CA 1.706 58.096 56.400 -0.017 0.000 0.801 89 E CB -0.048 29.650 29.700 -0.002 0.000 0.743 89 E HN 0.601 nan 8.360 nan 0.000 0.453 90 K N -0.052 120.325 120.400 -0.037 0.000 2.097 90 K HA -0.059 4.260 4.320 -0.001 0.000 0.205 90 K C 2.231 178.769 176.600 -0.103 0.000 1.050 90 K CA 0.934 57.183 56.287 -0.063 0.000 0.938 90 K CB -0.170 32.293 32.500 -0.061 0.000 0.718 90 K HN 0.098 nan 8.250 nan 0.000 0.442 91 A N 1.633 124.376 122.820 -0.128 0.000 1.948 91 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 91 A C 2.108 179.610 177.584 -0.137 0.000 1.177 91 A CA 1.428 53.370 52.037 -0.160 0.000 0.636 91 A CB -0.589 18.288 19.000 -0.206 0.000 0.815 91 A HN 0.184 nan 8.150 nan 0.000 0.449 92 I N -0.960 119.543 120.570 -0.112 0.000 2.233 92 I HA -0.274 3.895 4.170 -0.001 0.000 0.243 92 I C 2.820 178.863 176.117 -0.123 0.000 1.093 92 I CA 1.283 62.520 61.300 -0.105 0.000 1.380 92 I CB -0.468 37.485 38.000 -0.078 0.000 1.067 92 I HN 0.427 nan 8.210 nan 0.000 0.413 93 Q N 0.647 120.379 119.800 -0.113 0.000 2.062 93 Q HA -0.256 4.083 4.340 -0.001 0.000 0.209 93 Q C 2.365 178.242 176.000 -0.205 0.000 0.996 93 Q CA 2.003 57.727 55.803 -0.132 0.000 0.859 93 Q CB -0.270 28.411 28.738 -0.094 0.000 0.920 93 Q HN 0.522 nan 8.270 nan 0.000 0.415 94 I N 0.041 120.502 120.570 -0.182 0.000 2.252 94 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 94 I C 2.383 178.315 176.117 -0.309 0.000 1.102 94 I CA 1.108 62.268 61.300 -0.232 0.000 1.385 94 I CB -0.621 37.347 38.000 -0.053 0.000 1.064 94 I HN 0.281 nan 8.210 nan 0.000 0.414 95 G N 0.770 109.448 108.800 -0.203 0.000 2.440 95 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.218 95 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.218 95 G C 1.754 176.523 174.900 -0.218 0.000 1.154 95 G CA 0.773 45.764 45.100 -0.181 0.000 0.767 95 G HN 0.307 nan 8.290 nan 0.000 0.552 96 K N -0.093 120.172 120.400 -0.226 0.000 2.026 96 K HA -0.018 4.301 4.320 -0.001 0.000 0.208 96 K C 2.793 179.223 176.600 -0.284 0.000 1.048 96 K CA 0.947 57.108 56.287 -0.210 0.000 0.929 96 K CB -0.143 32.253 32.500 -0.174 0.000 0.713 96 K HN 0.155 nan 8.250 nan 0.000 0.439 97 R N 0.281 120.508 120.500 -0.455 0.000 2.096 97 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 97 R C 2.340 178.269 176.300 -0.618 0.000 1.127 97 R CA 1.266 56.973 56.100 -0.655 0.000 0.968 97 R CB -0.304 29.309 30.300 -1.144 0.000 0.861 97 R HN 0.188 nan 8.270 nan 0.000 0.440 98 A N 0.289 122.763 122.820 -0.576 0.000 1.877 98 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 98 A C 2.163 179.658 177.584 -0.148 0.000 1.186 98 A CA 1.954 53.858 52.037 -0.221 0.000 0.620 98 A CB -0.890 18.049 19.000 -0.103 0.000 0.822 98 A HN 0.269 nan 8.150 nan 0.000 0.443 99 T N 0.442 114.896 114.554 -0.167 0.000 2.684 99 T HA -0.060 4.289 4.350 -0.001 0.000 0.267 99 T C 2.174 176.808 174.700 -0.110 0.000 1.036 99 T CA 1.699 63.723 62.100 -0.128 0.000 1.148 99 T CB -0.510 68.286 68.868 -0.120 0.000 0.863 99 T HN 0.606 nan 8.240 nan 0.000 0.436 100 A N 1.829 124.572 122.820 -0.128 0.000 2.076 100 A HA -0.076 4.243 4.320 -0.001 0.000 0.220 100 A C 1.881 179.422 177.584 -0.072 0.000 1.160 100 A CA 1.124 53.101 52.037 -0.099 0.000 0.653 100 A CB -0.310 18.621 19.000 -0.115 0.000 0.801 100 A HN 0.426 nan 8.150 nan 0.000 0.455 101 N N -0.748 117.910 118.700 -0.069 0.000 2.273 101 N HA 0.202 4.941 4.740 -0.001 0.000 0.231 101 N C 0.840 176.334 175.510 -0.027 0.000 1.134 101 N CA 0.730 53.766 53.050 -0.023 0.000 0.856 101 N CB 0.506 39.013 38.487 0.034 0.000 1.068 101 N HN 0.540 nan 8.380 nan 0.000 0.510 102 G N 1.477 110.247 108.800 -0.049 0.000 2.198 102 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.260 102 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.260 102 G C 0.018 174.874 174.900 -0.073 0.000 1.025 102 G CA 0.285 45.352 45.100 -0.055 0.000 0.769 102 G HN 0.271 nan 8.290 nan 0.000 0.507 103 M N -0.315 119.233 119.600 -0.086 0.000 2.311 103 M HA 0.419 4.898 4.480 -0.001 0.000 0.325 103 M C 0.556 176.732 176.300 -0.207 0.000 1.061 103 M CA -0.696 54.530 55.300 -0.123 0.000 0.957 103 M CB 1.885 34.458 32.600 -0.045 0.000 1.646 103 M HN 0.050 nan 8.290 nan 0.000 0.434 104 K N 1.435 121.590 120.400 -0.408 0.000 2.180 104 K HA 0.425 4.744 4.320 -0.001 0.000 0.251 104 K C -0.978 175.377 176.600 -0.409 0.000 1.014 104 K CA -0.459 55.496 56.287 -0.553 0.000 0.913 104 K CB 0.691 32.590 32.500 -1.001 0.000 1.008 104 K HN 0.408 nan 8.250 nan 0.000 0.490 105 L N 2.229 123.333 121.223 -0.198 0.000 2.322 105 L HA 0.355 4.694 4.340 -0.001 0.000 0.281 105 L C -1.224 175.769 176.870 0.206 0.000 1.014 105 L CA -0.346 54.509 54.840 0.026 0.000 0.815 105 L CB 1.256 43.299 42.059 -0.027 0.000 1.247 105 L HN 0.474 nan 8.230 nan 0.000 0.421 106 L N 5.241 126.636 121.223 0.287 0.000 2.265 106 L HA 0.665 5.004 4.340 -0.001 0.000 0.289 106 L C -0.291 176.550 176.870 -0.050 0.000 1.033 106 L CA -0.570 54.344 54.840 0.124 0.000 0.814 106 L CB 1.304 43.308 42.059 -0.091 0.000 1.203 106 L HN 0.852 nan 8.230 nan 0.000 0.423 107 A N 3.513 126.284 122.820 -0.082 0.000 2.269 107 A HA 0.247 4.567 4.320 -0.001 0.000 0.302 107 A C -0.433 176.966 177.584 -0.308 0.000 1.266 107 A CA -0.494 51.385 52.037 -0.264 0.000 0.894 107 A CB 0.264 19.096 19.000 -0.281 0.000 1.147 107 A HN 0.719 nan 8.150 nan 0.000 0.537 108 D N 2.957 123.138 120.400 -0.365 0.000 2.499 108 D HA 0.384 5.024 4.640 -0.001 0.000 0.225 108 D C -1.067 175.097 176.300 -0.228 0.000 1.124 108 D CA -0.307 53.570 54.000 -0.206 0.000 0.938 108 D CB -0.390 40.352 40.800 -0.096 0.000 1.014 108 D HN 0.263 nan 8.370 nan 0.000 0.517 109 F N 2.311 122.172 119.950 -0.147 0.000 2.471 109 F HA 0.174 4.700 4.527 -0.002 0.000 0.365 109 F C 1.931 177.566 175.800 -0.275 0.000 1.095 109 F CA -0.117 57.679 58.000 -0.339 0.000 1.174 109 F CB 0.729 39.246 39.000 -0.805 0.000 1.105 109 F HN 0.473 nan 8.300 nan 0.000 0.535 110 H N 2.960 121.980 119.070 -0.083 0.000 2.502 110 H HA -0.092 4.463 4.556 -0.001 0.000 0.283 110 H C 0.110 175.565 175.328 0.211 0.000 1.015 110 H CA 0.423 56.538 56.048 0.112 0.000 1.298 110 H CB 0.062 30.005 29.762 0.302 0.000 1.411 110 H HN 0.615 nan 8.280 nan 0.000 0.556 111 Y N 0.789 121.340 120.300 0.419 0.000 3.168 111 Y HA -0.241 4.308 4.550 -0.001 0.000 0.207 111 Y C 0.330 176.302 175.900 0.120 0.000 1.280 111 Y CA 0.681 58.922 58.100 0.235 0.000 1.235 111 Y CB -2.030 36.633 38.460 0.337 0.000 1.370 111 Y HN 0.049 nan 8.280 nan 0.000 0.537 112 S N -1.344 114.508 115.700 0.254 0.000 2.588 112 S HA 0.521 4.990 4.470 -0.001 0.000 0.269 112 S C 0.289 174.974 174.600 0.143 0.000 1.157 112 S CA -0.669 57.678 58.200 0.245 0.000 0.824 112 S CB 1.399 64.833 63.200 0.389 0.000 1.126 112 S HN 0.101 nan 8.310 nan 0.000 0.464 113 D N 0.547 120.945 120.400 -0.005 0.000 2.349 113 D HA 0.321 4.960 4.640 -0.001 0.000 0.215 113 D C -0.251 175.788 176.300 -0.435 0.000 1.016 113 D CA 0.856 54.648 54.000 -0.347 0.000 0.870 113 D CB 0.101 40.418 40.800 -0.804 0.000 0.917 113 D HN 0.258 nan 8.370 nan 0.000 0.524 114 F N -1.232 118.343 119.950 -0.626 0.000 3.016 114 F HA 0.288 4.814 4.527 -0.001 0.000 0.324 114 F C -1.299 174.192 175.800 -0.515 0.000 1.196 114 F CA -2.168 55.116 58.000 -1.194 0.000 0.929 114 F CB 0.139 38.869 39.000 -0.450 0.000 1.440 114 F HN -0.224 nan 8.300 nan 0.000 0.505 115 W N 2.691 123.663 121.300 -0.547 0.000 2.561 115 W HA 0.315 4.974 4.660 -0.001 0.000 0.343 115 W C 0.134 176.865 176.519 0.353 0.000 1.190 115 W CA 0.404 57.874 57.345 0.208 0.000 1.232 115 W CB -0.627 28.829 29.460 -0.006 0.000 1.195 115 W HN 0.547 nan 8.180 nan 0.000 0.571 116 A N 4.473 127.758 122.820 0.775 0.000 2.260 116 A HA 0.569 4.889 4.320 -0.001 0.000 0.308 116 A C -0.249 177.436 177.584 0.168 0.000 1.254 116 A CA -0.501 51.735 52.037 0.332 0.000 0.874 116 A CB 0.312 19.417 19.000 0.174 0.000 1.153 116 A HN 0.605 nan 8.150 nan 0.000 0.527 117 D N 1.857 122.329 120.400 0.120 0.000 2.958 117 D HA 0.478 5.117 4.640 -0.001 0.000 0.306 117 D C -2.652 173.656 176.300 0.013 0.000 1.226 117 D CA -1.200 52.819 54.000 0.031 0.000 1.032 117 D CB -0.136 40.672 40.800 0.013 0.000 1.400 117 D HN 0.075 nan 8.370 nan 0.000 0.587 118 P HA 0.074 nan 4.420 nan 0.000 0.222 118 P C 0.855 178.165 177.300 0.016 0.000 1.147 118 P CA 2.123 65.235 63.100 0.020 0.000 0.790 118 P CB 0.027 31.736 31.700 0.015 0.000 0.780 119 A N -1.025 121.793 122.820 -0.003 0.000 1.997 119 A HA 0.075 4.394 4.320 -0.001 0.000 0.212 119 A C 0.900 178.502 177.584 0.029 0.000 1.178 119 A CA 0.735 52.772 52.037 0.001 0.000 0.698 119 A CB -0.169 18.814 19.000 -0.028 0.000 0.842 119 A HN 0.114 nan 8.150 nan 0.000 0.458 120 K N 1.092 121.527 120.400 0.057 0.000 2.483 120 K HA 0.443 4.763 4.320 -0.001 0.000 0.256 120 K C -1.225 175.445 176.600 0.117 0.000 0.961 120 K CA -0.304 56.038 56.287 0.092 0.000 0.873 120 K CB 1.379 33.965 32.500 0.143 0.000 1.107 120 K HN 0.065 nan 8.250 nan 0.000 0.432 121 Q N 2.612 122.467 119.800 0.092 0.000 2.805 121 Q HA 0.099 4.438 4.340 -0.001 0.000 0.360 121 Q C -1.014 175.048 176.000 0.104 0.000 0.832 121 Q CA -0.443 55.425 55.803 0.109 0.000 1.020 121 Q CB 1.210 29.988 28.738 0.066 0.000 1.444 121 Q HN 0.397 nan 8.270 nan 0.000 0.391 122 K N 0.726 121.191 120.400 0.108 0.000 2.249 122 K HA 0.502 4.821 4.320 -0.001 0.000 0.280 122 K C -0.206 176.486 176.600 0.154 0.000 1.033 122 K CA -0.098 56.218 56.287 0.049 0.000 0.946 122 K CB 0.917 33.325 32.500 -0.153 0.000 1.005 122 K HN 0.258 nan 8.250 nan 0.000 0.469 123 A N 5.793 128.698 122.820 0.141 0.000 2.498 123 A HA 0.262 4.582 4.320 -0.001 0.000 0.239 123 A C -2.173 175.527 177.584 0.192 0.000 1.068 123 A CA -1.054 51.103 52.037 0.201 0.000 0.766 123 A CB -0.530 18.607 19.000 0.229 0.000 1.003 123 A HN 0.697 nan 8.150 nan 0.000 0.497 124 P HA 0.017 nan 4.420 nan 0.000 0.266 124 P C 0.496 177.784 177.300 -0.020 0.000 1.193 124 P CA 0.055 63.045 63.100 -0.184 0.000 0.770 124 P CB 0.446 31.617 31.700 -0.881 0.000 0.836 125 K N 2.159 122.586 120.400 0.046 0.000 2.113 125 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 125 K C 1.830 178.470 176.600 0.067 0.000 1.047 125 K CA 1.961 58.314 56.287 0.109 0.000 0.928 125 K CB -0.516 32.033 32.500 0.082 0.000 0.716 125 K HN 0.474 nan 8.250 nan 0.000 0.446 126 A N 0.059 122.871 122.820 -0.013 0.000 2.121 126 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 126 A C 0.904 178.689 177.584 0.335 0.000 1.154 126 A CA 0.761 52.855 52.037 0.095 0.000 0.679 126 A CB -0.339 18.689 19.000 0.045 0.000 0.795 126 A HN 0.381 nan 8.150 nan 0.000 0.458 127 W N -1.406 119.914 121.300 0.033 0.000 3.127 127 W HA 0.510 5.169 4.660 -0.002 0.000 0.344 127 W C 2.012 178.554 176.519 0.039 0.000 1.151 127 W CA -0.770 56.591 57.345 0.026 0.000 1.765 127 W CB -0.979 28.493 29.460 0.019 0.000 1.085 127 W HN 0.358 nan 8.180 nan 0.000 0.596 128 A N 1.274 124.239 122.820 0.242 0.000 1.940 128 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 128 A C 1.499 179.156 177.584 0.122 0.000 1.176 128 A CA 1.970 54.103 52.037 0.162 0.000 0.631 128 A CB -0.740 18.334 19.000 0.124 0.000 0.814 128 A HN 0.384 nan 8.150 nan 0.000 0.446 129 N N -0.967 117.801 118.700 0.112 0.000 2.214 129 N HA 0.329 5.068 4.740 -0.001 0.000 0.214 129 N C -0.646 174.903 175.510 0.064 0.000 1.132 129 N CA -0.261 52.835 53.050 0.077 0.000 0.856 129 N CB 0.412 38.936 38.487 0.061 0.000 1.020 129 N HN 0.355 nan 8.380 nan 0.000 0.509 130 L N 1.654 122.921 121.223 0.073 0.000 2.349 130 L HA 0.224 4.563 4.340 -0.001 0.000 0.275 130 L C 0.448 177.333 176.870 0.025 0.000 1.115 130 L CA -0.876 53.978 54.840 0.024 0.000 0.820 130 L CB 0.282 42.324 42.059 -0.028 0.000 1.135 130 L HN 0.276 nan 8.230 nan 0.000 0.445 131 N N 1.134 119.840 118.700 0.010 0.000 2.326 131 N HA -0.086 4.653 4.740 -0.001 0.000 0.239 131 N C 0.609 176.139 175.510 0.033 0.000 1.301 131 N CA -0.206 52.866 53.050 0.036 0.000 0.909 131 N CB 0.369 38.872 38.487 0.027 0.000 1.156 131 N HN 0.515 nan 8.380 nan 0.000 0.462 132 F N 0.159 120.071 119.950 -0.062 0.000 2.095 132 F HA -0.158 4.369 4.527 -0.001 0.000 0.298 132 F C 1.973 177.705 175.800 -0.113 0.000 1.104 132 F CA 1.727 59.675 58.000 -0.087 0.000 1.232 132 F CB -0.213 38.740 39.000 -0.078 0.000 0.987 132 F HN 0.498 nan 8.300 nan 0.000 0.475 133 E N 0.424 120.498 120.200 -0.210 0.000 2.058 133 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 133 E C 1.983 178.385 176.600 -0.331 0.000 0.997 133 E CA 1.711 57.934 56.400 -0.294 0.000 0.801 133 E CB -0.680 28.946 29.700 -0.123 0.000 0.746 133 E HN 0.528 nan 8.360 nan 0.000 0.450 134 D N 0.320 120.575 120.400 -0.243 0.000 2.183 134 D HA -0.107 4.532 4.640 -0.001 0.000 0.203 134 D C 1.894 177.971 176.300 -0.372 0.000 0.969 134 D CA 0.619 54.476 54.000 -0.240 0.000 0.842 134 D CB -0.086 40.625 40.800 -0.148 0.000 0.957 134 D HN 0.153 nan 8.370 nan 0.000 0.484 135 K N 1.314 121.464 120.400 -0.416 0.000 2.026 135 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 135 K C 2.044 178.188 176.600 -0.761 0.000 1.048 135 K CA 0.958 56.888 56.287 -0.596 0.000 0.929 135 K CB 0.117 32.422 32.500 -0.325 0.000 0.713 135 K HN -0.101 nan 8.250 nan 0.000 0.439 136 K N 0.168 120.137 120.400 -0.720 0.000 2.032 136 K HA -0.154 4.165 4.320 -0.001 0.000 0.209 136 K C 2.145 178.483 176.600 -0.437 0.000 1.048 136 K CA 2.016 57.908 56.287 -0.657 0.000 0.927 136 K CB -0.325 31.688 32.500 -0.811 0.000 0.712 136 K HN 0.345 nan 8.250 nan 0.000 0.441 137 T N -1.095 113.243 114.554 -0.360 0.000 2.951 137 T HA 0.009 4.358 4.350 -0.001 0.000 0.268 137 T C 1.880 176.486 174.700 -0.155 0.000 1.073 137 T CA 1.130 63.124 62.100 -0.176 0.000 1.134 137 T CB -0.064 68.723 68.868 -0.135 0.000 0.884 137 T HN 0.243 nan 8.240 nan 0.000 0.479 138 A N 1.470 124.058 122.820 -0.388 0.000 1.877 138 A HA 0.138 4.457 4.320 -0.001 0.000 0.216 138 A C 2.382 179.718 177.584 -0.414 0.000 1.186 138 A CA 1.553 53.308 52.037 -0.470 0.000 0.620 138 A CB -1.051 17.357 19.000 -0.985 0.000 0.822 138 A HN 0.592 nan 8.150 nan 0.000 0.443 139 L N -1.664 119.115 121.223 -0.739 0.000 2.012 139 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 139 L C 2.532 179.352 176.870 -0.083 0.000 1.073 139 L CA 2.420 57.045 54.840 -0.359 0.000 0.748 139 L CB -0.460 41.275 42.059 -0.541 0.000 0.891 139 L HN 0.589 nan 8.230 nan 0.000 0.431 140 Y N 0.208 120.377 120.300 -0.218 0.000 2.145 140 Y HA -0.336 4.213 4.550 -0.001 0.000 0.286 140 Y C 2.629 178.495 175.900 -0.056 0.000 1.145 140 Y CA 2.172 60.194 58.100 -0.130 0.000 1.148 140 Y CB -0.366 38.010 38.460 -0.140 0.000 0.981 140 Y HN 0.335 nan 8.280 nan 0.000 0.507 141 Q N -0.516 119.171 119.800 -0.188 0.000 2.046 141 Q HA -0.221 4.119 4.340 -0.001 0.000 0.200 141 Q C 2.169 178.115 176.000 -0.089 0.000 0.975 141 Q CA 2.101 57.770 55.803 -0.223 0.000 0.836 141 Q CB -1.071 27.664 28.738 -0.005 0.000 0.896 141 Q HN 0.675 nan 8.270 nan 0.000 0.428 142 Y N 0.609 120.903 120.300 -0.011 0.000 2.102 142 Y HA -0.292 4.257 4.550 -0.001 0.000 0.280 142 Y C 2.068 177.966 175.900 -0.002 0.000 1.178 142 Y CA 2.423 60.591 58.100 0.113 0.000 1.146 142 Y CB -0.723 37.974 38.460 0.395 0.000 0.968 142 Y HN 0.188 nan 8.280 nan 0.000 0.504 143 T N 0.068 114.485 114.554 -0.229 0.000 2.674 143 T HA -0.212 4.138 4.350 -0.001 0.000 0.265 143 T C 1.805 176.280 174.700 -0.375 0.000 1.039 143 T CA 1.814 63.605 62.100 -0.515 0.000 1.150 143 T CB -0.371 68.259 68.868 -0.397 0.000 0.864 143 T HN 0.133 nan 8.240 nan 0.000 0.427 144 K N 1.053 121.229 120.400 -0.373 0.000 2.044 144 K HA -0.173 4.147 4.320 -0.001 0.000 0.210 144 K C 2.459 178.940 176.600 -0.197 0.000 1.049 144 K CA 1.497 57.598 56.287 -0.310 0.000 0.927 144 K CB -0.391 31.806 32.500 -0.505 0.000 0.713 144 K HN 0.104 nan 8.250 nan 0.000 0.443 145 Q N -0.009 119.677 119.800 -0.190 0.000 2.061 145 Q HA -0.081 4.258 4.340 -0.001 0.000 0.204 145 Q C 2.155 178.090 176.000 -0.108 0.000 0.984 145 Q CA 2.297 58.033 55.803 -0.112 0.000 0.846 145 Q CB -0.392 28.310 28.738 -0.061 0.000 0.902 145 Q HN 0.346 nan 8.270 nan 0.000 0.421 146 S N -0.126 115.465 115.700 -0.182 0.000 2.359 146 S HA -0.137 4.332 4.470 -0.001 0.000 0.224 146 S C 1.620 176.212 174.600 -0.012 0.000 1.035 146 S CA 1.070 59.201 58.200 -0.116 0.000 1.018 146 S CB -0.321 62.791 63.200 -0.146 0.000 0.876 146 S HN 0.222 nan 8.310 nan 0.000 0.448 147 L N 1.745 122.972 121.223 0.006 0.000 2.046 147 L HA 0.002 4.342 4.340 -0.001 0.000 0.208 147 L C 2.281 179.146 176.870 -0.009 0.000 1.077 147 L CA 1.631 56.488 54.840 0.028 0.000 0.747 147 L CB -1.091 40.985 42.059 0.028 0.000 0.896 147 L HN 0.257 nan 8.230 nan 0.000 0.432 148 K N -0.480 119.900 120.400 -0.032 0.000 2.032 148 K HA -0.193 4.126 4.320 -0.001 0.000 0.209 148 K C 2.092 178.676 176.600 -0.026 0.000 1.048 148 K CA 1.522 57.791 56.287 -0.029 0.000 0.927 148 K CB -0.092 32.386 32.500 -0.037 0.000 0.712 148 K HN 0.259 nan 8.250 nan 0.000 0.441 149 A N 0.995 123.797 122.820 -0.030 0.000 1.908 149 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 149 A C 2.149 179.714 177.584 -0.033 0.000 1.181 149 A CA 1.973 53.992 52.037 -0.029 0.000 0.627 149 A CB -0.512 18.471 19.000 -0.028 0.000 0.818 149 A HN 0.365 nan 8.150 nan 0.000 0.445 150 M N -0.915 118.666 119.600 -0.032 0.000 2.099 150 M HA -0.132 4.347 4.480 -0.001 0.000 0.262 150 M C 2.147 178.425 176.300 -0.037 0.000 1.067 150 M CA 1.359 56.635 55.300 -0.040 0.000 1.124 150 M CB -0.348 32.231 32.600 -0.035 0.000 1.353 150 M HN 0.221 nan 8.290 nan 0.000 0.410 151 K N 0.613 120.997 120.400 -0.025 0.000 2.032 151 K HA -0.101 4.218 4.320 -0.001 0.000 0.209 151 K C 2.072 178.656 176.600 -0.027 0.000 1.048 151 K CA 1.710 57.982 56.287 -0.024 0.000 0.927 151 K CB -0.686 31.806 32.500 -0.015 0.000 0.712 151 K HN 0.335 nan 8.250 nan 0.000 0.441 152 A N 1.395 124.199 122.820 -0.027 0.000 1.978 152 A HA -0.115 4.205 4.320 -0.001 0.000 0.220 152 A C 2.197 179.762 177.584 -0.033 0.000 1.170 152 A CA 1.957 53.978 52.037 -0.027 0.000 0.636 152 A CB -0.458 18.527 19.000 -0.025 0.000 0.810 152 A HN 0.329 nan 8.150 nan 0.000 0.448 153 A N -1.800 120.996 122.820 -0.040 0.000 2.238 153 A HA 0.406 4.725 4.320 -0.001 0.000 0.208 153 A C 1.792 179.344 177.584 -0.054 0.000 1.177 153 A CA 1.159 53.167 52.037 -0.050 0.000 0.804 153 A CB -1.062 17.902 19.000 -0.059 0.000 0.823 153 A HN 1.901 nan 8.150 nan 0.000 0.482 154 G N -0.790 107.982 108.800 -0.047 0.000 2.162 154 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.260 154 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.260 154 G C 0.137 175.002 174.900 -0.058 0.000 0.976 154 G CA 0.266 45.337 45.100 -0.049 0.000 0.655 154 G HN 0.505 nan 8.290 nan 0.000 0.533 155 I N 1.246 121.778 120.570 -0.063 0.000 2.533 155 I HA 0.156 4.325 4.170 -0.001 0.000 0.284 155 I C 0.413 176.492 176.117 -0.063 0.000 1.109 155 I CA -0.296 60.960 61.300 -0.074 0.000 1.412 155 I CB 0.743 38.695 38.000 -0.080 0.000 1.396 155 I HN 0.018 nan 8.210 nan 0.000 0.543 156 D N 8.195 128.549 120.400 -0.077 0.000 2.383 156 D HA 0.236 4.875 4.640 -0.001 0.000 0.245 156 D C -0.313 175.939 176.300 -0.079 0.000 1.263 156 D CA -0.118 53.836 54.000 -0.076 0.000 0.936 156 D CB 0.146 40.888 40.800 -0.097 0.000 1.053 156 D HN 0.238 nan 8.370 nan 0.000 0.507 157 I N 2.816 123.362 120.570 -0.040 0.000 2.312 157 I HA 0.290 4.459 4.170 -0.001 0.000 0.291 157 I C 1.687 177.816 176.117 0.020 0.000 1.031 157 I CA -0.525 60.771 61.300 -0.007 0.000 1.293 157 I CB 1.866 39.879 38.000 0.021 0.000 1.403 157 I HN 0.418 nan 8.210 nan 0.000 0.484 158 G N 6.167 114.995 108.800 0.046 0.000 2.492 158 G HA2 0.184 4.143 3.960 -0.001 0.000 0.214 158 G HA3 0.184 4.143 3.960 -0.001 0.000 0.214 158 G C 0.339 175.388 174.900 0.247 0.000 1.147 158 G CA 0.172 45.366 45.100 0.157 0.000 0.809 158 G HN 0.511 nan 8.290 nan 0.000 0.533 159 M N -0.104 119.643 119.600 0.245 0.000 2.534 159 M HA 0.535 5.014 4.480 -0.001 0.000 0.280 159 M C -2.236 174.142 176.300 0.130 0.000 1.217 159 M CA -0.516 54.893 55.300 0.181 0.000 0.893 159 M CB 2.645 35.344 32.600 0.166 0.000 1.730 159 M HN -0.184 nan 8.290 nan 0.000 0.483 160 V N 2.662 122.649 119.914 0.121 0.000 2.638 160 V HA 0.417 4.536 4.120 -0.001 0.000 0.306 160 V C -0.959 175.212 176.094 0.128 0.000 1.052 160 V CA -0.593 61.800 62.300 0.156 0.000 0.885 160 V CB 2.036 34.008 31.823 0.248 0.000 0.999 160 V HN 0.823 nan 8.190 nan 0.000 0.424 161 Q N 2.612 122.478 119.800 0.110 0.000 2.340 161 Q HA 0.493 4.832 4.340 -0.001 0.000 0.259 161 Q C -1.066 175.052 176.000 0.196 0.000 0.964 161 Q CA -0.421 55.420 55.803 0.064 0.000 0.900 161 Q CB 1.834 30.547 28.738 -0.041 0.000 1.228 161 Q HN 0.643 nan 8.270 nan 0.000 0.449 162 V N 4.277 124.312 119.914 0.202 0.000 2.267 162 V HA 0.489 4.608 4.120 -0.001 0.000 0.254 162 V C 0.509 176.856 176.094 0.422 0.000 1.144 162 V CA 0.411 62.957 62.300 0.411 0.000 0.992 162 V CB -0.230 31.831 31.823 0.397 0.000 1.199 162 V HN 0.990 nan 8.190 nan 0.000 0.493 163 G N 4.201 113.226 108.800 0.374 0.000 2.707 163 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.686 163 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.686 163 G C -0.825 174.095 174.900 0.033 0.000 1.315 163 G CA -0.329 44.932 45.100 0.267 0.000 0.832 163 G HN 0.883 nan 8.290 nan 0.000 0.573 164 N N 0.141 118.791 118.700 -0.083 0.000 2.430 164 N HA 0.496 5.235 4.740 -0.001 0.000 0.290 164 N C 0.062 175.393 175.510 -0.298 0.000 1.063 164 N CA -0.093 52.839 53.050 -0.197 0.000 0.883 164 N CB 1.023 39.194 38.487 -0.528 0.000 1.465 164 N HN 0.860 nan 8.380 nan 0.000 0.493 165 E N 1.140 120.977 120.200 -0.606 0.000 2.149 165 E HA -0.202 4.147 4.350 -0.001 0.000 0.191 165 E C -0.592 175.904 176.600 -0.174 0.000 1.384 165 E CA 0.950 57.048 56.400 -0.502 0.000 0.698 165 E CB -1.450 28.035 29.700 -0.357 0.000 1.086 165 E HN 0.676 nan 8.360 nan 0.000 0.338 166 T N -2.143 112.312 114.554 -0.164 0.000 3.820 166 T HA 0.161 4.510 4.350 -0.001 0.000 0.224 166 T C 0.822 175.725 174.700 0.338 0.000 0.869 166 T CA -0.456 61.682 62.100 0.064 0.000 0.932 166 T CB 0.106 69.063 68.868 0.149 0.000 1.259 166 T HN 0.098 nan 8.240 nan 0.000 0.676 167 N N 1.734 120.635 118.700 0.336 0.000 2.244 167 N HA 0.065 4.804 4.740 -0.001 0.000 0.183 167 N C 1.807 177.588 175.510 0.452 0.000 1.016 167 N CA 1.333 54.670 53.050 0.478 0.000 0.866 167 N CB -0.132 38.539 38.487 0.308 0.000 0.980 167 N HN 0.713 nan 8.380 nan 0.000 0.430 168 G N -2.476 106.458 108.800 0.222 0.000 3.581 168 G HA2 0.507 4.466 3.960 -0.001 0.000 0.248 168 G HA3 0.507 4.466 3.960 -0.001 0.000 0.248 168 G C 0.195 175.077 174.900 -0.030 0.000 1.037 168 G CA 0.282 45.469 45.100 0.146 0.000 0.902 168 G HN 0.486 nan 8.290 nan 0.000 0.512 169 G N -0.608 108.137 108.800 -0.093 0.000 2.451 169 G HA2 0.560 4.519 3.960 -0.001 0.000 0.292 169 G HA3 0.560 4.519 3.960 -0.001 0.000 0.292 169 G C -2.622 172.200 174.900 -0.129 0.000 1.427 169 G CA -0.632 44.379 45.100 -0.149 0.000 0.792 169 G HN 0.769 nan 8.290 nan 0.000 0.498 170 L N -0.128 121.018 121.223 -0.128 0.000 2.543 170 L HA 0.713 5.052 4.340 -0.001 0.000 0.265 170 L C 0.634 177.527 176.870 0.038 0.000 0.945 170 L CA 0.685 55.494 54.840 -0.052 0.000 0.869 170 L CB 1.318 43.247 42.059 -0.217 0.000 1.294 170 L HN 2.645 nan 8.230 nan 0.000 0.405 171 A N 3.806 126.722 122.820 0.160 0.000 2.640 171 A HA 0.214 4.533 4.320 -0.001 0.000 0.300 171 A C 1.685 179.382 177.584 0.189 0.000 1.499 171 A CA 1.775 53.959 52.037 0.245 0.000 0.759 171 A CB -2.105 17.120 19.000 0.375 0.000 1.048 171 A HN 2.678 nan 8.150 nan 0.000 0.450 172 G N -2.022 106.850 108.800 0.119 0.000 2.225 172 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.254 172 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.254 172 G C -0.119 174.803 174.900 0.037 0.000 0.988 172 G CA 0.653 45.803 45.100 0.082 0.000 0.625 172 G HN 1.143 nan 8.290 nan 0.000 0.527 173 E N 0.611 120.819 120.200 0.012 0.000 2.216 173 E HA 0.529 4.878 4.350 -0.001 0.000 0.279 173 E C 1.180 177.707 176.600 -0.121 0.000 0.997 173 E CA 0.364 56.727 56.400 -0.062 0.000 0.817 173 E CB 1.407 31.057 29.700 -0.083 0.000 1.096 173 E HN 0.476 nan 8.360 nan 0.000 0.393 174 T N -1.924 112.558 114.554 -0.120 0.000 3.003 174 T HA 0.044 4.393 4.350 -0.001 0.000 0.261 174 T C 0.291 174.916 174.700 -0.125 0.000 1.003 174 T CA -0.402 61.626 62.100 -0.121 0.000 0.917 174 T CB 0.158 69.002 68.868 -0.040 0.000 1.084 174 T HN 0.213 nan 8.240 nan 0.000 0.522 175 D N -0.017 120.303 120.400 -0.134 0.000 2.277 175 D HA 0.238 4.878 4.640 -0.001 0.000 0.249 175 D C 0.197 176.447 176.300 -0.084 0.000 1.134 175 D CA -0.666 53.298 54.000 -0.059 0.000 0.863 175 D CB 0.614 41.351 40.800 -0.105 0.000 1.143 175 D HN 0.233 nan 8.370 nan 0.000 0.458 176 W N 3.124 124.451 121.300 0.046 0.000 2.425 176 W HA -0.015 4.644 4.660 -0.001 0.000 0.277 176 W C 2.278 178.763 176.519 -0.056 0.000 1.231 176 W CA 0.884 58.292 57.345 0.104 0.000 1.248 176 W CB -0.087 29.554 29.460 0.301 0.000 1.117 176 W HN 0.657 nan 8.180 nan 0.000 0.568 177 A N 0.107 122.914 122.820 -0.022 0.000 1.930 177 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 177 A C 1.941 179.323 177.584 -0.336 0.000 1.175 177 A CA 1.517 53.274 52.037 -0.467 0.000 0.627 177 A CB -0.435 18.354 19.000 -0.352 0.000 0.815 177 A HN 0.246 nan 8.150 nan 0.000 0.443 178 K N -0.993 119.208 120.400 -0.332 0.000 2.076 178 K HA 0.034 4.353 4.320 -0.001 0.000 0.204 178 K C 2.068 178.526 176.600 -0.236 0.000 1.051 178 K CA 1.335 57.330 56.287 -0.488 0.000 0.949 178 K CB -0.268 31.735 32.500 -0.828 0.000 0.726 178 K HN 0.484 nan 8.250 nan 0.000 0.443 179 M N 0.669 120.075 119.600 -0.324 0.000 2.108 179 M HA -0.184 4.295 4.480 -0.001 0.000 0.261 179 M C 2.225 178.176 176.300 -0.582 0.000 1.066 179 M CA 1.550 56.523 55.300 -0.545 0.000 1.107 179 M CB -0.275 31.874 32.600 -0.752 0.000 1.356 179 M HN 0.005 nan 8.290 nan 0.000 0.406 180 S N 0.028 115.637 115.700 -0.153 0.000 2.368 180 S HA -0.163 4.306 4.470 -0.001 0.000 0.225 180 S C 1.849 176.481 174.600 0.054 0.000 1.030 180 S CA 1.119 59.393 58.200 0.124 0.000 0.999 180 S CB -0.339 62.948 63.200 0.145 0.000 0.844 180 S HN 0.516 nan 8.310 nan 0.000 0.459 181 Q N 0.435 120.233 119.800 -0.003 0.000 2.170 181 Q HA -0.015 4.324 4.340 -0.001 0.000 0.203 181 Q C 2.147 178.156 176.000 0.014 0.000 0.976 181 Q CA 0.895 56.732 55.803 0.057 0.000 0.858 181 Q CB -0.331 28.526 28.738 0.199 0.000 0.907 181 Q HN 0.500 nan 8.270 nan 0.000 0.433 182 L N -0.564 120.629 121.223 -0.050 0.000 2.005 182 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 182 L C 2.172 178.980 176.870 -0.103 0.000 1.072 182 L CA 0.911 55.651 54.840 -0.168 0.000 0.744 182 L CB -0.478 41.432 42.059 -0.250 0.000 0.895 182 L HN 0.158 nan 8.230 nan 0.000 0.433 183 F N 0.586 120.540 119.950 0.008 0.000 2.115 183 F HA -0.276 4.250 4.527 -0.001 0.000 0.300 183 F C 2.516 178.348 175.800 0.053 0.000 1.092 183 F CA 1.254 59.276 58.000 0.037 0.000 1.245 183 F CB -1.092 37.938 39.000 0.051 0.000 0.995 183 F HN 0.177 nan 8.300 nan 0.000 0.481 184 N N 0.069 118.910 118.700 0.234 0.000 2.188 184 N HA -0.089 4.651 4.740 -0.001 0.000 0.184 184 N C 2.089 177.662 175.510 0.105 0.000 1.018 184 N CA 1.226 54.375 53.050 0.165 0.000 0.858 184 N CB -0.666 37.905 38.487 0.141 0.000 0.989 184 N HN 0.256 nan 8.380 nan 0.000 0.426 185 A N 0.714 123.558 122.820 0.040 0.000 1.873 185 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 185 A C 2.366 180.030 177.584 0.134 0.000 1.193 185 A CA 2.222 54.276 52.037 0.028 0.000 0.629 185 A CB -1.301 17.651 19.000 -0.079 0.000 0.826 185 A HN 0.372 nan 8.150 nan 0.000 0.447 186 G N -1.302 107.542 108.800 0.073 0.000 2.414 186 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.215 186 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.215 186 G C 1.933 176.919 174.900 0.143 0.000 1.188 186 G CA 1.495 46.651 45.100 0.093 0.000 0.783 186 G HN 0.594 nan 8.290 nan 0.000 0.537 187 S N -0.163 115.642 115.700 0.174 0.000 2.374 187 S HA -0.239 4.230 4.470 -0.001 0.000 0.227 187 S C 2.348 177.041 174.600 0.154 0.000 1.037 187 S CA 2.170 60.471 58.200 0.170 0.000 1.024 187 S CB -0.382 62.932 63.200 0.190 0.000 0.861 187 S HN 0.555 nan 8.310 nan 0.000 0.456 188 Q N 0.135 120.034 119.800 0.165 0.000 2.050 188 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 188 Q C 2.296 178.440 176.000 0.240 0.000 0.980 188 Q CA 1.530 57.437 55.803 0.174 0.000 0.840 188 Q CB -0.532 28.274 28.738 0.113 0.000 0.898 188 Q HN 0.684 nan 8.270 nan 0.000 0.424 189 A N -0.004 122.987 122.820 0.286 0.000 1.917 189 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 189 A C 2.190 179.803 177.584 0.047 0.000 1.182 189 A CA 1.899 53.987 52.037 0.085 0.000 0.633 189 A CB -0.848 18.060 19.000 -0.152 0.000 0.819 189 A HN 0.328 nan 8.150 nan 0.000 0.448 190 V N -0.562 119.395 119.914 0.073 0.000 2.307 190 V HA -0.216 3.904 4.120 -0.001 0.000 0.245 190 V C 2.636 178.778 176.094 0.081 0.000 1.045 190 V CA 2.216 64.562 62.300 0.077 0.000 1.024 190 V CB -0.849 31.038 31.823 0.107 0.000 0.651 190 V HN 0.434 nan 8.190 nan 0.000 0.449 191 R N 0.594 121.150 120.500 0.094 0.000 2.091 191 R HA -0.143 4.196 4.340 -0.001 0.000 0.238 191 R C 2.209 178.553 176.300 0.073 0.000 1.136 191 R CA 1.558 57.708 56.100 0.084 0.000 0.959 191 R CB -0.613 29.740 30.300 0.088 0.000 0.856 191 R HN 0.655 nan 8.270 nan 0.000 0.437 192 E N -1.171 119.081 120.200 0.086 0.000 2.204 192 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 192 E C 1.561 178.191 176.600 0.050 0.000 0.989 192 E CA 1.541 57.986 56.400 0.076 0.000 0.824 192 E CB 0.033 29.800 29.700 0.112 0.000 0.756 192 E HN 0.338 nan 8.360 nan 0.000 0.477 193 T N -0.023 114.556 114.554 0.042 0.000 2.770 193 T HA -0.071 4.278 4.350 -0.001 0.000 0.258 193 T C 0.521 175.239 174.700 0.029 0.000 1.039 193 T CA 1.103 63.218 62.100 0.026 0.000 1.143 193 T CB 0.093 68.972 68.868 0.019 0.000 0.866 193 T HN 0.035 nan 8.240 nan 0.000 0.428 194 D N -0.808 119.615 120.400 0.039 0.000 2.931 194 D HA 0.320 4.959 4.640 -0.001 0.000 0.215 194 D C 0.362 176.691 176.300 0.047 0.000 1.297 194 D CA -0.308 53.714 54.000 0.038 0.000 0.892 194 D CB 1.635 42.456 40.800 0.034 0.000 1.642 194 D HN -0.165 nan 8.370 nan 0.000 0.560 195 S N 2.076 117.802 115.700 0.043 0.000 2.419 195 S HA -0.090 4.379 4.470 -0.001 0.000 0.233 195 S C 1.291 175.921 174.600 0.049 0.000 1.016 195 S CA 0.818 59.045 58.200 0.046 0.000 0.974 195 S CB -0.026 63.197 63.200 0.038 0.000 0.786 195 S HN 0.468 nan 8.310 nan 0.000 0.492 196 N N 0.710 119.438 118.700 0.047 0.000 2.412 196 N HA 0.183 4.922 4.740 -0.001 0.000 0.184 196 N C 0.081 175.629 175.510 0.064 0.000 1.101 196 N CA 0.182 53.262 53.050 0.050 0.000 0.881 196 N CB 0.083 38.595 38.487 0.041 0.000 0.969 196 N HN 0.411 nan 8.380 nan 0.000 0.459 197 I N 1.926 122.538 120.570 0.069 0.000 2.471 197 I HA 0.034 4.203 4.170 -0.001 0.000 0.286 197 I C 0.333 176.508 176.117 0.097 0.000 1.079 197 I CA -0.274 61.079 61.300 0.088 0.000 1.398 197 I CB 0.608 38.661 38.000 0.088 0.000 1.403 197 I HN -0.203 nan 8.210 nan 0.000 0.530 198 L N 7.007 128.295 121.223 0.109 0.000 2.397 198 L HA 0.250 4.589 4.340 -0.001 0.000 0.271 198 L C -0.204 176.734 176.870 0.112 0.000 1.148 198 L CA -0.427 54.475 54.840 0.104 0.000 0.825 198 L CB 0.914 43.033 42.059 0.100 0.000 1.117 198 L HN 0.309 nan 8.230 nan 0.000 0.456 199 V N 2.972 122.959 119.914 0.122 0.000 2.370 199 V HA 0.565 4.684 4.120 -0.001 0.000 0.279 199 V C 0.349 176.538 176.094 0.158 0.000 1.029 199 V CA -0.476 61.911 62.300 0.145 0.000 0.870 199 V CB 1.232 33.157 31.823 0.170 0.000 0.984 199 V HN 0.856 nan 8.190 nan 0.000 0.451 200 A N 6.480 129.360 122.820 0.100 0.000 2.324 200 A HA 0.904 5.223 4.320 -0.001 0.000 0.330 200 A C -0.720 176.823 177.584 -0.068 0.000 1.165 200 A CA -0.565 51.498 52.037 0.045 0.000 0.813 200 A CB 0.826 19.805 19.000 -0.035 0.000 1.197 200 A HN 0.788 nan 8.150 nan 0.000 0.484 201 L N 1.857 122.950 121.223 -0.216 0.000 2.330 201 L HA 0.512 4.851 4.340 -0.001 0.000 0.271 201 L C -0.004 176.461 176.870 -0.675 0.000 1.013 201 L CA -0.550 53.946 54.840 -0.575 0.000 0.816 201 L CB 1.820 43.325 42.059 -0.924 0.000 1.287 201 L HN 0.899 nan 8.230 nan 0.000 0.435 202 H N 2.087 120.505 119.070 -1.086 0.000 2.744 202 H HA 0.537 5.092 4.556 -0.001 0.000 0.339 202 H C -1.672 173.000 175.328 -1.094 0.000 1.004 202 H CA -0.557 54.999 56.048 -0.820 0.000 1.257 202 H CB 1.351 30.856 29.762 -0.428 0.000 1.552 202 H HN 0.381 nan 8.280 nan 0.000 0.522 203 F N 1.500 121.273 119.950 -0.295 0.000 2.654 203 F HA 0.500 5.027 4.527 -0.001 0.000 0.334 203 F C 0.572 176.333 175.800 -0.065 0.000 1.078 203 F CA -0.658 57.184 58.000 -0.263 0.000 0.986 203 F CB 2.205 40.998 39.000 -0.346 0.000 1.362 203 F HN 0.393 nan 8.300 nan 0.000 0.498 204 T N -1.161 113.565 114.554 0.285 0.000 2.696 204 T HA 0.391 4.741 4.350 -0.001 0.000 0.291 204 T C -1.458 173.367 174.700 0.209 0.000 1.095 204 T CA -0.819 61.397 62.100 0.193 0.000 1.026 204 T CB 0.861 69.752 68.868 0.039 0.000 1.390 204 T HN 0.656 nan 8.240 nan 0.000 0.513 205 N N 1.292 119.898 118.700 -0.158 0.000 2.681 205 N HA -0.109 4.631 4.740 -0.001 0.000 0.259 205 N C -2.344 173.076 175.510 -0.150 0.000 1.066 205 N CA 0.596 53.595 53.050 -0.086 0.000 0.717 205 N CB -0.248 38.291 38.487 0.085 0.000 0.885 205 N HN 0.421 nan 8.380 nan 0.000 0.547 206 P HA -0.181 nan 4.420 nan 0.000 0.230 206 P C 1.065 178.163 177.300 -0.336 0.000 1.158 206 P CA 1.145 63.819 63.100 -0.710 0.000 0.769 206 P CB 0.230 31.751 31.700 -0.299 0.000 0.807 207 E N 0.154 120.307 120.200 -0.077 0.000 2.358 207 E HA -0.037 4.312 4.350 -0.001 0.000 0.195 207 E C -0.041 176.550 176.600 -0.014 0.000 1.010 207 E CA 0.597 57.004 56.400 0.011 0.000 0.856 207 E CB -1.366 28.407 29.700 0.121 0.000 0.795 207 E HN 0.043 nan 8.360 nan 0.000 0.504 208 T N 2.139 116.668 114.554 -0.041 0.000 2.769 208 T HA 0.066 4.415 4.350 -0.001 0.000 0.293 208 T C -0.033 174.646 174.700 -0.034 0.000 0.931 208 T CA 0.024 62.112 62.100 -0.020 0.000 1.139 208 T CB 0.808 69.674 68.868 -0.002 0.000 0.881 208 T HN 0.112 nan 8.240 nan 0.000 0.532 209 S N 3.073 118.763 115.700 -0.016 0.000 2.596 209 S HA 0.281 4.750 4.470 -0.001 0.000 0.298 209 S C 1.690 176.291 174.600 0.001 0.000 1.255 209 S CA 0.749 58.944 58.200 -0.009 0.000 1.083 209 S CB -0.622 62.576 63.200 -0.003 0.000 0.837 209 S HN 1.180 nan 8.310 nan 0.000 0.499 210 G N 4.649 113.459 108.800 0.018 0.000 2.196 210 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.268 210 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.268 210 G C 0.945 175.911 174.900 0.110 0.000 0.975 210 G CA 0.921 46.056 45.100 0.058 0.000 0.648 210 G HN 0.799 nan 8.290 nan 0.000 0.538 211 R N -0.982 119.574 120.500 0.094 0.000 2.070 211 R HA -0.083 4.256 4.340 -0.001 0.000 0.233 211 R C 2.158 178.669 176.300 0.352 0.000 1.137 211 R CA 1.944 58.151 56.100 0.178 0.000 0.945 211 R CB -0.374 30.020 30.300 0.155 0.000 0.845 211 R HN 0.402 nan 8.270 nan 0.000 0.430 212 Y N 0.544 120.896 120.300 0.088 0.000 2.200 212 Y HA 0.006 4.555 4.550 -0.001 0.000 0.290 212 Y C 2.479 178.347 175.900 -0.054 0.000 1.137 212 Y CA 0.502 58.636 58.100 0.056 0.000 1.163 212 Y CB -0.997 37.476 38.460 0.021 0.000 0.988 212 Y HN 0.267 nan 8.280 nan 0.000 0.518 213 A N -0.531 122.383 122.820 0.156 0.000 1.865 213 A HA -0.283 4.037 4.320 -0.001 0.000 0.217 213 A C 2.207 179.832 177.584 0.069 0.000 1.191 213 A CA 1.804 53.899 52.037 0.096 0.000 0.623 213 A CB -1.599 17.461 19.000 0.100 0.000 0.826 213 A HN 0.637 nan 8.150 nan 0.000 0.444 214 W N 0.465 121.726 121.300 -0.065 0.000 2.318 214 W HA -0.219 4.440 4.660 -0.001 0.000 0.313 214 W C 1.901 178.263 176.519 -0.263 0.000 1.221 214 W CA 2.249 59.507 57.345 -0.144 0.000 1.266 214 W CB -0.255 29.113 29.460 -0.154 0.000 1.150 214 W HN 0.336 nan 8.180 nan 0.000 0.496 215 I N 0.324 120.873 120.570 -0.034 0.000 2.142 215 I HA -0.309 3.861 4.170 -0.001 0.000 0.240 215 I C 2.648 178.532 176.117 -0.388 0.000 1.078 215 I CA 1.579 62.667 61.300 -0.354 0.000 1.343 215 I CB -1.159 36.609 38.000 -0.386 0.000 1.046 215 I HN 0.075 nan 8.210 nan 0.000 0.405 216 A N 0.294 122.950 122.820 -0.273 0.000 1.940 216 A HA -0.282 4.037 4.320 -0.001 0.000 0.219 216 A C 2.202 179.344 177.584 -0.737 0.000 1.176 216 A CA 2.179 53.946 52.037 -0.449 0.000 0.631 216 A CB -0.573 18.074 19.000 -0.588 0.000 0.814 216 A HN 0.436 nan 8.150 nan 0.000 0.446 217 E N -0.155 119.745 120.200 -0.499 0.000 2.051 217 E HA -0.113 4.236 4.350 -0.001 0.000 0.192 217 E C 2.028 178.400 176.600 -0.381 0.000 0.991 217 E CA 2.061 58.276 56.400 -0.309 0.000 0.799 217 E CB -0.718 28.869 29.700 -0.189 0.000 0.748 217 E HN 0.512 nan 8.360 nan 0.000 0.449 218 T N 1.193 115.345 114.554 -0.670 0.000 2.684 218 T HA -0.134 4.215 4.350 -0.001 0.000 0.267 218 T C 1.904 176.415 174.700 -0.315 0.000 1.036 218 T CA 1.515 63.193 62.100 -0.704 0.000 1.148 218 T CB -0.357 67.791 68.868 -1.199 0.000 0.863 218 T HN 0.128 nan 8.240 nan 0.000 0.436 219 L N 0.097 121.215 121.223 -0.175 0.000 2.042 219 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 219 L C 2.567 179.476 176.870 0.065 0.000 1.076 219 L CA 1.798 56.664 54.840 0.044 0.000 0.749 219 L CB -0.629 41.456 42.059 0.044 0.000 0.893 219 L HN 0.382 nan 8.230 nan 0.000 0.432 220 H N 0.297 119.312 119.070 -0.091 0.000 2.293 220 H HA -0.197 4.358 4.556 -0.001 0.000 0.300 220 H C 2.476 177.806 175.328 0.003 0.000 1.082 220 H CA 1.978 58.024 56.048 -0.003 0.000 1.308 220 H CB 0.004 29.779 29.762 0.022 0.000 1.375 220 H HN 0.071 nan 8.280 nan 0.000 0.495 221 R N -0.346 120.089 120.500 -0.109 0.000 2.103 221 R HA -0.189 4.150 4.340 -0.001 0.000 0.242 221 R C 1.053 177.224 176.300 -0.215 0.000 1.142 221 R CA 2.192 58.165 56.100 -0.211 0.000 0.960 221 R CB -0.411 29.672 30.300 -0.362 0.000 0.858 221 R HN 0.612 nan 8.270 nan 0.000 0.439 222 H N -0.774 118.235 119.070 -0.102 0.000 2.538 222 H HA 0.033 4.588 4.556 -0.001 0.000 0.286 222 H C -0.570 174.459 175.328 -0.499 0.000 1.035 222 H CA 0.317 56.237 56.048 -0.213 0.000 1.169 222 H CB -0.134 29.565 29.762 -0.105 0.000 1.417 222 H HN 0.598 nan 8.280 nan 0.000 0.567 223 H N -2.124 116.972 119.070 0.044 0.000 2.626 223 H HA -0.156 4.399 4.556 -0.001 0.000 0.317 223 H C -1.073 174.328 175.328 0.121 0.000 1.140 223 H CA 0.134 56.192 56.048 0.017 0.000 1.134 223 H CB -2.733 27.022 29.762 -0.011 0.000 1.486 223 H HN 0.081 nan 8.280 nan 0.000 0.417 224 V N 0.778 120.789 119.914 0.163 0.000 2.508 224 V HA 0.060 4.179 4.120 -0.001 0.000 0.281 224 V C 0.976 177.280 176.094 0.351 0.000 1.041 224 V CA 0.321 62.775 62.300 0.258 0.000 1.016 224 V CB 1.173 33.160 31.823 0.274 0.000 0.984 224 V HN 0.645 nan 8.190 nan 0.000 0.478 225 D N 5.494 126.074 120.400 0.300 0.000 2.393 225 D HA 0.376 5.016 4.640 -0.001 0.000 0.232 225 D C -0.746 175.744 176.300 0.317 0.000 1.192 225 D CA -0.015 54.136 54.000 0.252 0.000 0.882 225 D CB 0.113 41.023 40.800 0.182 0.000 1.038 225 D HN 0.518 nan 8.370 nan 0.000 0.499 226 Y N 0.727 121.083 120.300 0.093 0.000 2.597 226 Y HA 0.447 4.997 4.550 -0.001 0.000 0.340 226 Y C -0.228 175.724 175.900 0.087 0.000 1.097 226 Y CA -1.029 57.116 58.100 0.076 0.000 1.037 226 Y CB 1.009 39.492 38.460 0.039 0.000 1.305 226 Y HN 0.001 nan 8.280 nan 0.000 0.463 227 D N 1.123 121.548 120.400 0.042 0.000 2.323 227 D HA 0.141 4.781 4.640 -0.001 0.000 0.218 227 D C -0.301 176.014 176.300 0.024 0.000 0.973 227 D CA 0.962 54.947 54.000 -0.026 0.000 0.890 227 D CB 1.061 41.890 40.800 0.048 0.000 1.011 227 D HN 0.274 nan 8.370 nan 0.000 0.499 228 V N 1.687 121.726 119.914 0.210 0.000 2.444 228 V HA 0.258 4.378 4.120 -0.001 0.000 0.294 228 V C -0.894 175.454 176.094 0.423 0.000 1.022 228 V CA -0.940 61.505 62.300 0.242 0.000 0.850 228 V CB 2.045 33.947 31.823 0.132 0.000 0.992 228 V HN -0.080 nan 8.190 nan 0.000 0.426 229 F N 4.767 124.901 119.950 0.306 0.000 2.375 229 F HA 0.707 5.233 4.527 -0.001 0.000 0.362 229 F C 0.582 176.469 175.800 0.145 0.000 1.129 229 F CA -0.384 57.784 58.000 0.279 0.000 1.154 229 F CB 0.447 39.607 39.000 0.268 0.000 1.205 229 F HN 0.608 nan 8.300 nan 0.000 0.513 230 A N 4.148 126.950 122.820 -0.030 0.000 2.312 230 A HA 0.699 5.018 4.320 -0.001 0.000 0.328 230 A C -0.582 177.062 177.584 0.100 0.000 1.158 230 A CA -0.495 51.554 52.037 0.020 0.000 0.821 230 A CB 1.225 20.141 19.000 -0.139 0.000 1.170 230 A HN 0.629 nan 8.150 nan 0.000 0.490 231 S N 0.751 116.589 115.700 0.231 0.000 2.536 231 S HA 0.625 5.094 4.470 -0.001 0.000 0.287 231 S C -0.090 174.703 174.600 0.322 0.000 1.101 231 S CA -0.444 57.978 58.200 0.370 0.000 0.950 231 S CB 1.257 64.770 63.200 0.521 0.000 1.056 231 S HN 0.809 nan 8.310 nan 0.000 0.481 232 S N 2.525 118.458 115.700 0.389 0.000 2.585 232 S HA 0.421 4.890 4.470 -0.001 0.000 0.273 232 S C -1.275 173.443 174.600 0.196 0.000 1.339 232 S CA -0.085 58.255 58.200 0.232 0.000 1.028 232 S CB 0.358 63.709 63.200 0.252 0.000 0.906 232 S HN 0.651 nan 8.310 nan 0.000 0.528 233 Y N 2.290 122.521 120.300 -0.115 0.000 2.325 233 Y HA 0.365 4.914 4.550 -0.001 0.000 0.336 233 Y C -2.084 173.725 175.900 -0.152 0.000 1.130 233 Y CA -0.804 57.316 58.100 0.034 0.000 1.264 233 Y CB 0.242 38.722 38.460 0.033 0.000 1.128 233 Y HN 0.627 nan 8.280 nan 0.000 0.469 234 Y N 7.382 127.593 120.300 -0.149 0.000 2.369 234 Y HA 0.371 4.921 4.550 -0.001 0.000 0.337 234 Y C -1.707 173.518 175.900 -1.125 0.000 0.961 234 Y CA -2.683 55.022 58.100 -0.657 0.000 1.186 234 Y CB 1.108 39.265 38.460 -0.505 0.000 1.139 234 Y HN 0.416 nan 8.280 nan 0.000 0.494 235 P HA -0.167 nan 4.420 nan 0.000 0.225 235 P C 1.056 177.985 177.300 -0.618 0.000 1.148 235 P CA 1.276 63.872 63.100 -0.840 0.000 0.779 235 P CB 0.030 31.445 31.700 -0.475 0.000 0.780 236 F N -1.025 118.591 119.950 -0.557 0.000 2.154 236 F HA -0.114 4.413 4.527 -0.001 0.000 0.301 236 F C 2.127 177.578 175.800 -0.582 0.000 1.087 236 F CA 0.989 58.550 58.000 -0.731 0.000 1.274 236 F CB -1.568 36.622 39.000 -1.350 0.000 1.009 236 F HN 0.071 nan 8.300 nan 0.000 0.485 237 W N -2.491 118.737 121.300 -0.120 0.000 2.661 237 W HA 0.230 4.889 4.660 -0.001 0.000 0.288 237 W C 1.031 177.507 176.519 -0.072 0.000 1.014 237 W CA -0.063 57.199 57.345 -0.139 0.000 1.396 237 W CB -1.120 28.211 29.460 -0.216 0.000 0.963 237 W HN 0.191 nan 8.180 nan 0.000 0.584 238 H N 0.288 119.433 119.070 0.125 0.000 2.537 238 H HA 0.387 4.942 4.556 -0.001 0.000 0.295 238 H C 1.484 176.921 175.328 0.181 0.000 1.054 238 H CA 0.289 56.416 56.048 0.132 0.000 1.156 238 H CB 0.064 29.880 29.762 0.091 0.000 1.468 238 H HN 0.047 nan 8.280 nan 0.000 0.551 239 G N 1.127 110.068 108.800 0.236 0.000 2.562 239 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.250 239 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.250 239 G C 0.291 175.354 174.900 0.272 0.000 1.269 239 G CA -0.206 45.019 45.100 0.207 0.000 0.919 239 G HN 0.462 nan 8.290 nan 0.000 0.574 240 T N -1.318 113.354 114.554 0.197 0.000 2.918 240 T HA 0.661 5.010 4.350 -0.001 0.000 0.283 240 T C 1.808 176.562 174.700 0.089 0.000 1.001 240 T CA 0.066 62.256 62.100 0.149 0.000 1.041 240 T CB 1.508 70.419 68.868 0.071 0.000 1.028 240 T HN 0.815 nan 8.240 nan 0.000 0.511 241 L N 0.852 122.084 121.223 0.015 0.000 2.093 241 L HA 0.026 4.366 4.340 -0.001 0.000 0.208 241 L C 2.989 179.797 176.870 -0.103 0.000 1.085 241 L CA 1.332 56.083 54.840 -0.148 0.000 0.755 241 L CB -0.503 41.494 42.059 -0.103 0.000 0.904 241 L HN 0.831 nan 8.230 nan 0.000 0.435 242 K N 0.732 121.108 120.400 -0.040 0.000 2.032 242 K HA -0.282 4.037 4.320 -0.001 0.000 0.209 242 K C 1.904 178.490 176.600 -0.023 0.000 1.048 242 K CA 2.268 58.539 56.287 -0.026 0.000 0.927 242 K CB -0.184 32.311 32.500 -0.008 0.000 0.712 242 K HN 0.248 nan 8.250 nan 0.000 0.441 243 N N 0.476 119.170 118.700 -0.010 0.000 2.043 243 N HA -0.214 4.525 4.740 -0.001 0.000 0.193 243 N C 1.948 177.444 175.510 -0.023 0.000 1.037 243 N CA 1.361 54.407 53.050 -0.006 0.000 0.851 243 N CB -0.238 38.260 38.487 0.018 0.000 1.027 243 N HN 0.192 nan 8.380 nan 0.000 0.422 244 L N 0.673 121.862 121.223 -0.056 0.000 1.990 244 L HA -0.197 4.143 4.340 -0.001 0.000 0.213 244 L C 2.087 178.942 176.870 -0.026 0.000 1.072 244 L CA 2.025 56.820 54.840 -0.076 0.000 0.755 244 L CB -1.349 40.532 42.059 -0.297 0.000 0.889 244 L HN 0.248 nan 8.230 nan 0.000 0.432 245 T N -1.397 113.128 114.554 -0.049 0.000 2.699 245 T HA -0.230 4.119 4.350 -0.001 0.000 0.268 245 T C 2.082 176.787 174.700 0.008 0.000 1.036 245 T CA 1.671 63.763 62.100 -0.013 0.000 1.147 245 T CB -0.433 68.421 68.868 -0.023 0.000 0.862 245 T HN 0.542 nan 8.240 nan 0.000 0.446 246 S N 0.806 116.506 115.700 0.000 0.000 2.345 246 S HA -0.111 4.358 4.470 -0.001 0.000 0.220 246 S C 2.391 177.001 174.600 0.016 0.000 1.031 246 S CA 1.555 59.757 58.200 0.004 0.000 0.996 246 S CB -0.594 62.604 63.200 -0.002 0.000 0.882 246 S HN 0.440 nan 8.310 nan 0.000 0.445 247 V N 1.030 120.959 119.914 0.024 0.000 2.332 247 V HA -0.102 4.017 4.120 -0.001 0.000 0.248 247 V C 2.345 178.493 176.094 0.090 0.000 1.055 247 V CA 2.006 64.340 62.300 0.057 0.000 1.038 247 V CB -1.220 30.624 31.823 0.034 0.000 0.651 247 V HN 0.532 nan 8.190 nan 0.000 0.450 248 L N 0.271 121.562 121.223 0.112 0.000 2.093 248 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 248 L C 2.854 179.753 176.870 0.047 0.000 1.085 248 L CA 2.012 56.914 54.840 0.102 0.000 0.755 248 L CB -1.088 41.061 42.059 0.149 0.000 0.904 248 L HN 0.355 nan 8.230 nan 0.000 0.435 249 T N -1.271 113.306 114.554 0.037 0.000 2.788 249 T HA -0.191 4.158 4.350 -0.001 0.000 0.268 249 T C 2.161 176.863 174.700 0.003 0.000 1.044 249 T CA 1.681 63.794 62.100 0.021 0.000 1.139 249 T CB -0.087 68.789 68.868 0.013 0.000 0.867 249 T HN 0.293 nan 8.240 nan 0.000 0.454 250 S N 0.457 116.156 115.700 -0.002 0.000 2.368 250 S HA -0.093 4.376 4.470 -0.001 0.000 0.224 250 S C 2.173 176.766 174.600 -0.013 0.000 1.029 250 S CA 1.085 59.275 58.200 -0.016 0.000 0.988 250 S CB -0.481 62.715 63.200 -0.005 0.000 0.838 250 S HN 0.295 nan 8.310 nan 0.000 0.462 251 V N 2.472 122.374 119.914 -0.020 0.000 2.295 251 V HA -0.146 3.973 4.120 -0.001 0.000 0.246 251 V C 2.954 179.092 176.094 0.073 0.000 1.049 251 V CA 1.834 64.134 62.300 -0.000 0.000 1.024 251 V CB -1.567 30.027 31.823 -0.382 0.000 0.648 251 V HN 0.624 nan 8.190 nan 0.000 0.447 252 A N 0.252 123.091 122.820 0.032 0.000 1.859 252 A HA -0.299 4.020 4.320 -0.001 0.000 0.217 252 A C 2.014 179.605 177.584 0.011 0.000 1.198 252 A CA 2.359 54.423 52.037 0.044 0.000 0.629 252 A CB -0.822 18.205 19.000 0.045 0.000 0.830 252 A HN 0.552 nan 8.150 nan 0.000 0.446 253 D N -0.693 119.694 120.400 -0.021 0.000 2.097 253 D HA -0.086 4.553 4.640 -0.001 0.000 0.195 253 D C 2.136 178.355 176.300 -0.136 0.000 0.989 253 D CA 1.960 55.923 54.000 -0.060 0.000 0.827 253 D CB -0.864 39.900 40.800 -0.059 0.000 0.966 253 D HN 0.446 nan 8.370 nan 0.000 0.456 254 T N -0.428 113.994 114.554 -0.220 0.000 2.746 254 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 254 T C 1.289 175.588 174.700 -0.669 0.000 1.039 254 T CA 1.085 62.871 62.100 -0.522 0.000 1.142 254 T CB -0.254 68.150 68.868 -0.774 0.000 0.866 254 T HN 0.241 nan 8.240 nan 0.000 0.444 255 Y N -0.032 120.220 120.300 -0.079 0.000 2.500 255 Y HA 0.471 5.020 4.550 -0.001 0.000 0.246 255 Y C 1.603 177.472 175.900 -0.052 0.000 1.146 255 Y CA -0.645 57.416 58.100 -0.065 0.000 1.230 255 Y CB 0.180 38.619 38.460 -0.035 0.000 1.214 255 Y HN 0.260 nan 8.280 nan 0.000 0.526 256 G N 1.284 110.110 108.800 0.044 0.000 2.295 256 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.287 256 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.287 256 G C -0.155 174.757 174.900 0.019 0.000 1.055 256 G CA -0.055 45.057 45.100 0.021 0.000 0.922 256 G HN 0.043 nan 8.290 nan 0.000 0.503 257 K N -0.048 120.376 120.400 0.041 0.000 2.156 257 K HA 0.468 4.787 4.320 -0.001 0.000 0.250 257 K C 0.755 177.393 176.600 0.063 0.000 0.955 257 K CA -0.730 55.572 56.287 0.024 0.000 0.855 257 K CB 1.410 33.947 32.500 0.061 0.000 1.101 257 K HN 0.322 nan 8.250 nan 0.000 0.434 258 K N 0.767 121.207 120.400 0.066 0.000 2.202 258 K HA 0.286 4.605 4.320 -0.001 0.000 0.264 258 K C 0.187 176.873 176.600 0.142 0.000 1.010 258 K CA -0.536 55.802 56.287 0.086 0.000 0.940 258 K CB 0.825 33.365 32.500 0.067 0.000 0.983 258 K HN 0.430 nan 8.250 nan 0.000 0.475 259 V N -0.571 119.423 119.914 0.133 0.000 2.962 259 V HA 0.770 4.890 4.120 -0.001 0.000 0.313 259 V C -0.625 175.544 176.094 0.125 0.000 1.099 259 V CA -1.108 61.299 62.300 0.179 0.000 0.971 259 V CB 1.701 33.638 31.823 0.191 0.000 1.028 259 V HN 1.003 nan 8.190 nan 0.000 0.430 260 M N 1.869 121.552 119.600 0.139 0.000 2.833 260 M HA 0.798 5.278 4.480 -0.001 0.000 0.270 260 M C -2.138 174.237 176.300 0.124 0.000 1.209 260 M CA -0.758 54.595 55.300 0.089 0.000 0.826 260 M CB 2.060 34.681 32.600 0.035 0.000 1.657 260 M HN 0.401 nan 8.290 nan 0.000 0.492 261 V N 2.392 122.382 119.914 0.125 0.000 2.350 261 V HA 0.557 4.677 4.120 -0.001 0.000 0.276 261 V C 0.898 177.075 176.094 0.138 0.000 1.028 261 V CA 0.291 62.674 62.300 0.138 0.000 0.860 261 V CB 0.829 32.747 31.823 0.157 0.000 0.990 261 V HN 1.013 nan 8.190 nan 0.000 0.453 262 A N 4.320 127.120 122.820 -0.033 0.000 2.178 262 A HA 0.699 5.019 4.320 -0.001 0.000 0.211 262 A C 1.005 178.540 177.584 -0.082 0.000 1.157 262 A CA 0.823 52.718 52.037 -0.236 0.000 0.780 262 A CB 0.187 18.698 19.000 -0.814 0.000 0.828 262 A HN 1.217 nan 8.150 nan 0.000 0.476 263 A N -1.301 121.524 122.820 0.008 0.000 2.485 263 A HA 0.607 4.926 4.320 -0.001 0.000 0.285 263 A C -0.525 176.930 177.584 -0.215 0.000 1.045 263 A CA 0.166 52.230 52.037 0.045 0.000 0.792 263 A CB 0.712 19.730 19.000 0.030 0.000 1.307 263 A HN 0.312 nan 8.150 nan 0.000 0.406 264 T N 0.751 115.224 114.554 -0.135 0.000 2.932 264 T HA 0.832 5.181 4.350 -0.001 0.000 0.318 264 T C -0.642 173.858 174.700 -0.335 0.000 1.265 264 T CA 0.425 62.347 62.100 -0.296 0.000 1.036 264 T CB 1.406 70.252 68.868 -0.038 0.000 1.209 264 T HN 2.121 nan 8.240 nan 0.000 0.484 265 S N 2.412 118.009 115.700 -0.172 0.000 2.643 265 S HA 0.850 5.319 4.470 -0.001 0.000 0.270 265 S C -1.992 172.742 174.600 0.222 0.000 1.166 265 S CA -0.799 57.260 58.200 -0.235 0.000 0.815 265 S CB 1.828 65.078 63.200 0.084 0.000 1.139 265 S HN 0.792 nan 8.310 nan 0.000 0.472 266 Y N 0.490 120.960 120.300 0.284 0.000 2.609 266 Y HA 0.563 5.112 4.550 -0.001 0.000 0.336 266 Y C -0.460 175.684 175.900 0.406 0.000 1.129 266 Y CA -0.207 58.069 58.100 0.293 0.000 1.040 266 Y CB 1.945 40.505 38.460 0.168 0.000 1.310 266 Y HN 1.083 nan 8.280 nan 0.000 0.460 267 T N 0.962 115.465 114.554 -0.085 0.000 2.814 267 T HA 0.165 4.514 4.350 -0.001 0.000 0.297 267 T C 0.123 174.867 174.700 0.074 0.000 0.956 267 T CA -0.120 61.933 62.100 -0.078 0.000 1.123 267 T CB 0.288 68.969 68.868 -0.312 0.000 0.902 267 T HN 0.680 nan 8.240 nan 0.000 0.528 268 Y N 0.937 121.292 120.300 0.092 0.000 2.478 268 Y HA 0.498 5.047 4.550 -0.001 0.000 0.261 268 Y C 0.609 176.527 175.900 0.029 0.000 1.127 268 Y CA -0.471 57.680 58.100 0.084 0.000 1.288 268 Y CB 0.173 38.669 38.460 0.061 0.000 1.084 268 Y HN 0.771 nan 8.280 nan 0.000 0.530 269 T N -0.647 113.574 114.554 -0.555 0.000 2.853 269 T HA 0.627 4.977 4.350 -0.001 0.000 0.311 269 T C 0.205 174.744 174.700 -0.269 0.000 1.307 269 T CA -0.174 61.681 62.100 -0.408 0.000 1.019 269 T CB 1.466 69.990 68.868 -0.573 0.000 1.264 269 T HN 0.197 nan 8.240 nan 0.000 0.497 270 A N 1.574 124.305 122.820 -0.148 0.000 2.178 270 A HA 0.332 4.651 4.320 -0.001 0.000 0.211 270 A C 0.777 178.318 177.584 -0.072 0.000 1.157 270 A CA 0.215 52.182 52.037 -0.117 0.000 0.780 270 A CB -0.368 18.581 19.000 -0.084 0.000 0.828 270 A HN 0.787 nan 8.150 nan 0.000 0.476 271 E N 0.890 121.078 120.200 -0.019 0.000 2.392 271 E HA 0.127 4.476 4.350 -0.001 0.000 0.264 271 E C -1.052 175.598 176.600 0.084 0.000 1.024 271 E CA -0.383 56.062 56.400 0.076 0.000 0.903 271 E CB 0.400 30.230 29.700 0.217 0.000 0.963 271 E HN 0.236 nan 8.360 nan 0.000 0.432 272 D N 2.615 123.013 120.400 -0.004 0.000 2.359 272 D HA 0.227 4.866 4.640 -0.001 0.000 0.230 272 D C 0.592 176.748 176.300 -0.240 0.000 1.118 272 D CA -0.308 53.638 54.000 -0.089 0.000 0.844 272 D CB 1.199 41.948 40.800 -0.086 0.000 1.059 272 D HN 0.516 nan 8.370 nan 0.000 0.493 273 G N 2.985 111.431 108.800 -0.590 0.000 2.712 273 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.212 273 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.212 273 G C 0.768 175.338 174.900 -0.551 0.000 1.142 273 G CA 0.479 44.818 45.100 -1.269 0.000 0.789 273 G HN 0.632 nan 8.290 nan 0.000 0.535 274 D N -2.536 117.737 120.400 -0.213 0.000 2.525 274 D HA 0.189 4.829 4.640 -0.001 0.000 0.231 274 D C 1.507 177.921 176.300 0.190 0.000 1.216 274 D CA 0.738 54.764 54.000 0.043 0.000 0.813 274 D CB -0.265 40.678 40.800 0.239 0.000 1.108 274 D HN 0.433 nan 8.370 nan 0.000 0.524 275 G N 0.260 109.127 108.800 0.112 0.000 2.194 275 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.236 275 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.236 275 G C -0.105 174.942 174.900 0.245 0.000 0.987 275 G CA 0.131 45.328 45.100 0.161 0.000 0.635 275 G HN 0.637 nan 8.290 nan 0.000 0.520 276 H N 1.080 120.216 119.070 0.110 0.000 2.556 276 H HA 0.498 5.053 4.556 -0.001 0.000 0.310 276 H C 1.089 176.361 175.328 -0.094 0.000 1.057 276 H CA -0.123 55.919 56.048 -0.011 0.000 1.264 276 H CB 0.727 30.354 29.762 -0.225 0.000 1.404 276 H HN 0.385 nan 8.280 nan 0.000 0.462 277 G N 4.705 113.252 108.800 -0.423 0.000 2.187 277 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.239 277 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.239 277 G C 0.131 174.749 174.900 -0.469 0.000 1.200 277 G CA -0.336 44.531 45.100 -0.388 0.000 0.888 277 G HN 0.677 nan 8.290 nan 0.000 0.482 278 N N 1.130 119.633 118.700 -0.329 0.000 2.513 278 N HA 0.192 4.931 4.740 -0.001 0.000 0.274 278 N C 1.733 177.025 175.510 -0.363 0.000 1.189 278 N CA -0.371 52.489 53.050 -0.318 0.000 0.975 278 N CB 1.157 39.508 38.487 -0.227 0.000 1.157 278 N HN 0.399 nan 8.380 nan 0.000 0.465 279 T N 0.193 114.525 114.554 -0.371 0.000 2.803 279 T HA 0.011 4.360 4.350 -0.001 0.000 0.269 279 T C 0.579 175.038 174.700 -0.402 0.000 1.052 279 T CA 1.298 63.175 62.100 -0.372 0.000 1.136 279 T CB 0.042 68.727 68.868 -0.305 0.000 0.864 279 T HN 0.695 nan 8.240 nan 0.000 0.467 280 A N 0.806 123.338 122.820 -0.479 0.000 2.594 280 A HA 0.671 4.991 4.320 -0.001 0.000 0.295 280 A C -3.068 174.233 177.584 -0.472 0.000 1.071 280 A CA -1.776 49.864 52.037 -0.661 0.000 0.685 280 A CB 1.283 19.447 19.000 -1.394 0.000 1.285 280 A HN -0.049 nan 8.150 nan 0.000 0.405 281 P HA 0.573 nan 4.420 nan 0.000 0.281 281 P C -0.974 176.146 177.300 -0.300 0.000 1.249 281 P CA -0.183 62.670 63.100 -0.411 0.000 0.810 281 P CB 0.950 32.484 31.700 -0.277 0.000 1.008 282 K N 0.927 121.167 120.400 -0.267 0.000 2.512 282 K HA 0.297 4.616 4.320 -0.001 0.000 0.263 282 K C -0.408 176.124 176.600 -0.112 0.000 0.966 282 K CA -0.957 55.224 56.287 -0.177 0.000 0.851 282 K CB 2.076 34.472 32.500 -0.173 0.000 1.395 282 K HN 0.350 nan 8.250 nan 0.000 0.440 283 N N -0.011 118.641 118.700 -0.080 0.000 2.357 283 N HA -0.014 4.725 4.740 -0.001 0.000 0.257 283 N C 0.831 176.324 175.510 -0.028 0.000 1.250 283 N CA 1.948 54.970 53.050 -0.047 0.000 0.862 283 N CB 0.252 38.715 38.487 -0.040 0.000 1.066 283 N HN 0.749 nan 8.380 nan 0.000 0.468 284 G N 1.548 110.344 108.800 -0.008 0.000 2.241 284 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.244 284 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.244 284 G C -0.052 174.875 174.900 0.046 0.000 0.998 284 G CA -0.065 45.046 45.100 0.018 0.000 0.621 284 G HN 0.632 nan 8.290 nan 0.000 0.519 285 Q N 1.146 120.961 119.800 0.025 0.000 2.327 285 Q HA 0.485 4.825 4.340 -0.001 0.000 0.254 285 Q C -0.045 175.983 176.000 0.047 0.000 0.952 285 Q CA 0.275 56.097 55.803 0.031 0.000 0.884 285 Q CB 0.757 29.443 28.738 -0.088 0.000 1.224 285 Q HN 0.225 nan 8.270 nan 0.000 0.422 286 T N 3.366 117.959 114.554 0.064 0.000 2.779 286 T HA 0.279 4.628 4.350 -0.001 0.000 0.296 286 T C -0.135 174.640 174.700 0.123 0.000 0.938 286 T CA -0.099 62.043 62.100 0.070 0.000 1.119 286 T CB 0.046 68.943 68.868 0.049 0.000 0.891 286 T HN 0.325 nan 8.240 nan 0.000 0.526 287 L N 4.442 125.745 121.223 0.133 0.000 2.495 287 L HA 0.359 4.698 4.340 -0.001 0.000 0.248 287 L C 0.771 177.746 176.870 0.176 0.000 1.229 287 L CA -0.670 54.305 54.840 0.225 0.000 0.942 287 L CB 0.477 42.641 42.059 0.175 0.000 1.242 287 L HN 0.441 nan 8.230 nan 0.000 0.484 288 N N 0.584 119.358 118.700 0.125 0.000 2.550 288 N HA 0.023 4.762 4.740 -0.001 0.000 0.186 288 N C 0.079 175.602 175.510 0.021 0.000 1.110 288 N CA 0.567 53.645 53.050 0.047 0.000 0.912 288 N CB 0.136 38.626 38.487 0.005 0.000 0.968 288 N HN 0.484 nan 8.380 nan 0.000 0.448 289 N N 0.228 118.958 118.700 0.051 0.000 2.292 289 N HA 0.356 5.095 4.740 -0.001 0.000 0.303 289 N C -2.719 172.921 175.510 0.217 0.000 1.140 289 N CA -1.359 51.706 53.050 0.025 0.000 0.788 289 N CB 2.000 40.324 38.487 -0.272 0.000 1.361 289 N HN -0.149 nan 8.380 nan 0.000 0.489 290 P HA 0.022 nan 4.420 nan 0.000 0.266 290 P C -0.137 177.316 177.300 0.256 0.000 1.195 290 P CA -0.142 63.057 63.100 0.164 0.000 0.768 290 P CB 0.596 32.360 31.700 0.106 0.000 0.838 291 V N 3.380 123.397 119.914 0.170 0.000 2.054 291 V HA 0.158 4.277 4.120 -0.001 0.000 0.243 291 V C 0.763 176.922 176.094 0.109 0.000 1.480 291 V CA 0.555 62.922 62.300 0.111 0.000 1.440 291 V CB -1.636 30.180 31.823 -0.010 0.000 1.489 291 V HN 0.789 nan 8.190 nan 0.000 0.502 292 T N -1.345 113.320 114.554 0.185 0.000 2.816 292 T HA 0.460 4.809 4.350 -0.001 0.000 0.299 292 T C 0.768 175.609 174.700 0.235 0.000 1.230 292 T CA -0.455 61.751 62.100 0.178 0.000 1.007 292 T CB 1.708 70.655 68.868 0.131 0.000 1.289 292 T HN -0.196 nan 8.240 nan 0.000 0.508 293 V N 1.100 121.139 119.914 0.208 0.000 2.287 293 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 293 V C 2.987 179.146 176.094 0.108 0.000 1.053 293 V CA 1.812 64.195 62.300 0.138 0.000 1.027 293 V CB -0.879 30.965 31.823 0.035 0.000 0.646 293 V HN 0.821 nan 8.190 nan 0.000 0.447 294 Q N 0.324 120.187 119.800 0.106 0.000 2.061 294 Q HA -0.178 4.161 4.340 -0.001 0.000 0.204 294 Q C 2.404 178.461 176.000 0.094 0.000 0.984 294 Q CA 2.214 58.076 55.803 0.099 0.000 0.846 294 Q CB -1.114 27.687 28.738 0.105 0.000 0.902 294 Q HN 0.683 nan 8.270 nan 0.000 0.421 295 G N 0.602 109.480 108.800 0.129 0.000 2.459 295 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.217 295 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.217 295 G C 1.335 176.302 174.900 0.111 0.000 1.183 295 G CA 1.036 46.215 45.100 0.132 0.000 0.776 295 G HN 0.462 nan 8.290 nan 0.000 0.552 296 Q N 0.284 120.259 119.800 0.292 0.000 2.045 296 Q HA -0.168 4.172 4.340 -0.001 0.000 0.206 296 Q C 2.804 178.877 176.000 0.122 0.000 0.991 296 Q CA 2.064 58.066 55.803 0.333 0.000 0.851 296 Q CB -0.409 28.558 28.738 0.382 0.000 0.911 296 Q HN 0.405 nan 8.270 nan 0.000 0.418 297 A N 1.175 124.028 122.820 0.056 0.000 1.908 297 A HA -0.258 4.061 4.320 -0.001 0.000 0.218 297 A C 1.796 179.366 177.584 -0.025 0.000 1.181 297 A CA 1.751 53.779 52.037 -0.015 0.000 0.627 297 A CB -0.807 18.186 19.000 -0.012 0.000 0.818 297 A HN 0.527 nan 8.150 nan 0.000 0.445 298 N N 0.648 119.335 118.700 -0.022 0.000 2.036 298 N HA -0.181 4.559 4.740 -0.001 0.000 0.195 298 N C 1.924 177.379 175.510 -0.093 0.000 1.037 298 N CA 1.829 54.849 53.050 -0.051 0.000 0.855 298 N CB -0.776 37.674 38.487 -0.062 0.000 1.033 298 N HN 0.485 nan 8.380 nan 0.000 0.423 299 A N 0.857 123.574 122.820 -0.171 0.000 1.908 299 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 299 A C 2.555 180.114 177.584 -0.043 0.000 1.181 299 A CA 1.661 53.565 52.037 -0.221 0.000 0.627 299 A CB -0.765 17.916 19.000 -0.533 0.000 0.818 299 A HN 0.141 nan 8.150 nan 0.000 0.445 300 V N 0.160 120.084 119.914 0.017 0.000 2.379 300 V HA -0.181 3.938 4.120 -0.001 0.000 0.245 300 V C 2.671 178.772 176.094 0.013 0.000 1.044 300 V CA 1.858 64.199 62.300 0.068 0.000 1.036 300 V CB -0.850 31.002 31.823 0.049 0.000 0.664 300 V HN 0.624 nan 8.190 nan 0.000 0.453 301 R N 0.612 121.092 120.500 -0.033 0.000 2.091 301 R HA -0.219 4.120 4.340 -0.001 0.000 0.238 301 R C 1.874 178.157 176.300 -0.029 0.000 1.136 301 R CA 2.312 58.390 56.100 -0.037 0.000 0.959 301 R CB -0.667 29.611 30.300 -0.035 0.000 0.856 301 R HN 0.497 nan 8.270 nan 0.000 0.437 302 D N 0.051 120.433 120.400 -0.029 0.000 2.178 302 D HA -0.116 4.523 4.640 -0.001 0.000 0.202 302 D C 1.808 178.092 176.300 -0.027 0.000 0.974 302 D CA 0.846 54.825 54.000 -0.033 0.000 0.841 302 D CB -0.241 40.534 40.800 -0.042 0.000 0.953 302 D HN 0.114 nan 8.370 nan 0.000 0.478 303 V N 0.617 120.536 119.914 0.009 0.000 2.453 303 V HA -0.153 3.967 4.120 -0.001 0.000 0.247 303 V C 2.195 178.324 176.094 0.058 0.000 1.048 303 V CA 0.957 63.266 62.300 0.014 0.000 1.049 303 V CB -0.247 31.641 31.823 0.109 0.000 0.672 303 V HN 0.092 nan 8.190 nan 0.000 0.457 304 I N 0.008 120.627 120.570 0.082 0.000 2.208 304 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 304 I C 2.582 178.664 176.117 -0.058 0.000 1.097 304 I CA 2.064 63.413 61.300 0.081 0.000 1.363 304 I CB -0.377 37.637 38.000 0.023 0.000 1.051 304 I HN 0.397 nan 8.210 nan 0.000 0.413 305 Q N 1.136 120.894 119.800 -0.070 0.000 2.061 305 Q HA -0.209 4.130 4.340 -0.001 0.000 0.204 305 Q C 2.160 178.131 176.000 -0.049 0.000 0.984 305 Q CA 2.476 58.230 55.803 -0.081 0.000 0.846 305 Q CB -0.364 28.337 28.738 -0.063 0.000 0.902 305 Q HN 0.514 nan 8.270 nan 0.000 0.421 306 A N -0.871 121.926 122.820 -0.039 0.000 1.969 306 A HA -0.077 4.243 4.320 -0.001 0.000 0.218 306 A C 2.203 179.791 177.584 0.005 0.000 1.169 306 A CA 1.507 53.518 52.037 -0.044 0.000 0.635 306 A CB -0.502 18.429 19.000 -0.115 0.000 0.810 306 A HN 0.277 nan 8.150 nan 0.000 0.445 307 V N -0.850 119.106 119.914 0.070 0.000 2.407 307 V HA -0.145 3.974 4.120 -0.001 0.000 0.245 307 V C 2.711 178.923 176.094 0.197 0.000 1.041 307 V CA 2.003 64.401 62.300 0.165 0.000 1.040 307 V CB -0.714 31.277 31.823 0.280 0.000 0.671 307 V HN 0.623 nan 8.190 nan 0.000 0.455 308 S N 0.194 115.975 115.700 0.135 0.000 2.383 308 S HA -0.257 4.212 4.470 -0.001 0.000 0.229 308 S C 1.659 176.277 174.600 0.031 0.000 1.030 308 S CA 1.843 60.065 58.200 0.037 0.000 1.002 308 S CB -0.532 62.530 63.200 -0.229 0.000 0.829 308 S HN 0.628 nan 8.310 nan 0.000 0.467 309 D N 0.727 121.133 120.400 0.010 0.000 2.384 309 D HA -0.024 4.615 4.640 -0.001 0.000 0.222 309 D C 1.758 178.072 176.300 0.025 0.000 0.976 309 D CA 0.404 54.407 54.000 0.006 0.000 0.915 309 D CB -0.228 40.568 40.800 -0.008 0.000 0.896 309 D HN 0.305 nan 8.370 nan 0.000 0.523 310 V N -0.138 119.806 119.914 0.050 0.000 2.626 310 V HA 0.065 4.184 4.120 -0.001 0.000 0.252 310 V C 1.592 177.716 176.094 0.050 0.000 1.067 310 V CA 1.304 63.637 62.300 0.054 0.000 1.081 310 V CB -0.659 31.211 31.823 0.078 0.000 0.686 310 V HN 0.450 nan 8.190 nan 0.000 0.468 311 G N 0.419 109.254 108.800 0.058 0.000 2.416 311 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.203 311 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.203 311 G C 0.675 175.617 174.900 0.071 0.000 1.227 311 G CA 0.222 45.352 45.100 0.050 0.000 1.041 311 G HN 0.421 nan 8.290 nan 0.000 0.546 312 E N 0.316 120.551 120.200 0.059 0.000 2.153 312 E HA 0.120 4.470 4.350 -0.001 0.000 0.194 312 E C 2.347 178.993 176.600 0.076 0.000 0.988 312 E CA 2.003 58.443 56.400 0.067 0.000 0.811 312 E CB -0.242 29.488 29.700 0.050 0.000 0.746 312 E HN 1.315 nan 8.360 nan 0.000 0.466 313 A N 1.462 124.323 122.820 0.069 0.000 2.209 313 A HA 0.131 4.450 4.320 -0.001 0.000 0.212 313 A C 1.608 179.245 177.584 0.088 0.000 1.158 313 A CA 0.604 52.684 52.037 0.070 0.000 0.742 313 A CB -0.447 18.590 19.000 0.061 0.000 0.790 313 A HN 0.303 nan 8.150 nan 0.000 0.472 314 G N 0.597 109.467 108.800 0.116 0.000 2.519 314 G HA2 0.412 4.372 3.960 -0.001 0.000 0.306 314 G HA3 0.412 4.372 3.960 -0.001 0.000 0.306 314 G C 0.713 175.705 174.900 0.154 0.000 0.965 314 G CA 0.056 45.251 45.100 0.159 0.000 1.291 314 G HN 0.598 nan 8.290 nan 0.000 0.450 315 I N 0.872 121.437 120.570 -0.009 0.000 3.265 315 I HA 0.540 4.709 4.170 -0.001 0.000 0.282 315 I C 0.918 176.652 176.117 -0.638 0.000 1.207 315 I CA 0.210 61.409 61.300 -0.168 0.000 1.449 315 I CB 0.451 38.400 38.000 -0.085 0.000 1.121 315 I HN 0.467 nan 8.210 nan 0.000 0.442 316 G N 0.351 108.717 108.800 -0.723 0.000 2.320 316 G HA2 0.486 4.445 3.960 -0.001 0.000 0.296 316 G HA3 0.486 4.445 3.960 -0.001 0.000 0.296 316 G C -1.878 172.769 174.900 -0.422 0.000 1.306 316 G CA -0.372 44.025 45.100 -1.172 0.000 0.836 316 G HN -0.081 nan 8.290 nan 0.000 0.517 317 V N 0.107 119.852 119.914 -0.280 0.000 2.638 317 V HA 0.644 4.763 4.120 -0.001 0.000 0.306 317 V C -1.269 174.797 176.094 -0.047 0.000 1.052 317 V CA -0.621 61.710 62.300 0.051 0.000 0.885 317 V CB 1.628 33.603 31.823 0.253 0.000 0.999 317 V HN 0.577 nan 8.190 nan 0.000 0.424 318 F N 3.482 123.477 119.950 0.075 0.000 2.427 318 F HA 0.477 5.003 4.527 -0.002 0.000 0.346 318 F C -0.153 175.800 175.800 0.256 0.000 1.120 318 F CA -0.683 57.401 58.000 0.140 0.000 1.033 318 F CB 1.073 40.116 39.000 0.071 0.000 1.126 318 F HN 0.470 nan 8.300 nan 0.000 0.462 319 Y N 3.125 123.656 120.300 0.385 0.000 2.402 319 Y HA 0.121 4.670 4.550 -0.001 0.000 0.333 319 Y C -0.562 175.606 175.900 0.447 0.000 1.076 319 Y CA -0.877 57.468 58.100 0.409 0.000 1.299 319 Y CB 0.448 39.164 38.460 0.427 0.000 1.197 319 Y HN 0.653 nan 8.280 nan 0.000 0.517 320 W N 7.714 129.074 121.300 0.100 0.000 2.335 320 W HA 0.269 4.929 4.660 -0.001 0.000 0.306 320 W C -0.289 176.488 176.519 0.430 0.000 1.216 320 W CA -0.600 56.914 57.345 0.282 0.000 1.237 320 W CB 0.271 29.924 29.460 0.322 0.000 1.243 320 W HN 0.640 nan 8.180 nan 0.000 0.493 321 E N 5.260 125.329 120.200 -0.218 0.000 2.273 321 E HA -0.213 4.136 4.350 -0.001 0.000 0.177 321 E C -1.875 174.918 176.600 0.322 0.000 1.511 321 E CA 0.560 56.873 56.400 -0.144 0.000 0.675 321 E CB -0.887 28.551 29.700 -0.437 0.000 1.094 321 E HN 0.473 nan 8.360 nan 0.000 0.348 322 P HA 0.076 nan 4.420 nan 0.000 0.249 322 P C 0.295 177.805 177.300 0.351 0.000 1.241 322 P CA 0.781 64.094 63.100 0.354 0.000 0.781 322 P CB 0.488 32.287 31.700 0.166 0.000 1.088 323 A N -1.623 121.348 122.820 0.253 0.000 2.639 323 A HA 0.165 4.484 4.320 -0.001 0.000 0.221 323 A C -0.320 177.456 177.584 0.321 0.000 0.879 323 A CA -0.418 51.748 52.037 0.216 0.000 1.189 323 A CB -0.792 18.000 19.000 -0.348 0.000 1.231 323 A HN 0.080 nan 8.150 nan 0.000 0.457 324 W N 3.249 124.656 121.300 0.179 0.000 1.694 324 W HA 0.377 5.036 4.660 -0.001 0.000 0.425 324 W C 0.318 176.989 176.519 0.253 0.000 0.615 324 W CA -1.484 55.971 57.345 0.183 0.000 2.237 324 W CB -0.488 29.041 29.460 0.115 0.000 1.478 324 W HN 0.493 nan 8.180 nan 0.000 0.427 325 I N 0.847 121.759 120.570 0.571 0.000 3.079 325 I HA 0.398 4.567 4.170 -0.001 0.000 0.295 325 I C -1.838 174.503 176.117 0.375 0.000 1.094 325 I CA -2.265 59.312 61.300 0.462 0.000 1.295 325 I CB -0.188 38.048 38.000 0.394 0.000 1.443 325 I HN -0.136 nan 8.210 nan 0.000 0.607 326 P HA -0.036 nan 4.420 nan 0.000 0.267 326 P C 0.816 178.245 177.300 0.215 0.000 1.200 326 P CA -0.231 62.993 63.100 0.207 0.000 0.772 326 P CB 0.660 32.380 31.700 0.033 0.000 0.855 327 V N 0.081 120.158 119.914 0.271 0.000 3.461 327 V HA 0.379 4.498 4.120 -0.001 0.000 0.267 327 V C 0.721 176.850 176.094 0.059 0.000 1.186 327 V CA 1.202 63.605 62.300 0.173 0.000 1.154 327 V CB -1.034 30.914 31.823 0.208 0.000 0.802 327 V HN 0.713 nan 8.190 nan 0.000 0.474 328 G N -0.286 108.536 108.800 0.037 0.000 2.338 328 G HA2 0.453 4.413 3.960 -0.001 0.000 0.295 328 G HA3 0.453 4.413 3.960 -0.001 0.000 0.295 328 G C -3.551 171.300 174.900 -0.083 0.000 1.461 328 G CA -0.466 44.611 45.100 -0.038 0.000 0.817 328 G HN 0.089 nan 8.290 nan 0.000 0.556 329 P HA 0.318 nan 4.420 nan 0.000 0.271 329 P C 1.025 178.148 177.300 -0.296 0.000 1.233 329 P CA 0.613 63.572 63.100 -0.234 0.000 0.789 329 P CB 1.173 32.684 31.700 -0.314 0.000 0.951 330 A N 1.700 124.403 122.820 -0.196 0.000 1.933 330 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 330 A C 2.011 179.553 177.584 -0.070 0.000 1.175 330 A CA 1.490 53.475 52.037 -0.087 0.000 0.628 330 A CB -1.771 17.212 19.000 -0.028 0.000 0.814 330 A HN 0.795 nan 8.150 nan 0.000 0.444 331 H N -1.051 118.020 119.070 0.002 0.000 2.521 331 H HA 0.068 4.623 4.556 -0.001 0.000 0.286 331 H C 0.929 176.251 175.328 -0.009 0.000 1.034 331 H CA 1.052 57.101 56.048 0.002 0.000 1.278 331 H CB -0.265 29.499 29.762 0.004 0.000 1.386 331 H HN 0.440 nan 8.280 nan 0.000 0.567 332 R N 1.124 121.420 120.500 -0.339 0.000 2.721 332 R HA 0.179 4.518 4.340 -0.001 0.000 0.296 332 R C 1.871 178.064 176.300 -0.178 0.000 1.174 332 R CA -0.296 55.682 56.100 -0.203 0.000 1.129 332 R CB 0.184 30.330 30.300 -0.256 0.000 1.316 332 R HN 0.270 nan 8.270 nan 0.000 0.571 333 L N 1.030 122.185 121.223 -0.115 0.000 1.978 333 L HA -0.290 4.049 4.340 -0.001 0.000 0.218 333 L C 1.567 178.325 176.870 -0.186 0.000 1.075 333 L CA 1.844 56.623 54.840 -0.102 0.000 0.767 333 L CB 0.015 42.087 42.059 0.022 0.000 0.890 333 L HN 0.342 nan 8.230 nan 0.000 0.434 334 E N -0.299 119.837 120.200 -0.106 0.000 2.204 334 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 334 E C 2.020 178.529 176.600 -0.152 0.000 0.989 334 E CA 0.861 57.201 56.400 -0.100 0.000 0.824 334 E CB -0.095 29.581 29.700 -0.041 0.000 0.756 334 E HN 0.303 nan 8.360 nan 0.000 0.477 335 K N 1.148 121.449 120.400 -0.164 0.000 2.103 335 K HA -0.022 4.297 4.320 -0.001 0.000 0.204 335 K C 1.649 178.077 176.600 -0.287 0.000 1.052 335 K CA 0.734 56.921 56.287 -0.167 0.000 0.945 335 K CB -0.088 32.340 32.500 -0.119 0.000 0.722 335 K HN -0.028 nan 8.250 nan 0.000 0.443 336 N N 0.772 119.194 118.700 -0.464 0.000 2.120 336 N HA -0.124 4.616 4.740 -0.001 0.000 0.188 336 N C 1.334 176.067 175.510 -1.295 0.000 1.024 336 N CA 1.099 53.624 53.050 -0.875 0.000 0.852 336 N CB -0.088 37.759 38.487 -1.067 0.000 1.003 336 N HN 0.221 nan 8.380 nan 0.000 0.424 337 K N 0.764 120.588 120.400 -0.960 0.000 2.113 337 K HA -0.050 4.269 4.320 -0.001 0.000 0.208 337 K C 1.972 178.483 176.600 -0.148 0.000 1.047 337 K CA 1.262 57.300 56.287 -0.416 0.000 0.928 337 K CB -0.133 32.312 32.500 -0.091 0.000 0.716 337 K HN 0.161 nan 8.250 nan 0.000 0.446 338 A N 1.201 123.918 122.820 -0.172 0.000 1.930 338 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 338 A C 2.083 179.654 177.584 -0.022 0.000 1.175 338 A CA 1.137 53.134 52.037 -0.067 0.000 0.627 338 A CB -0.440 18.523 19.000 -0.063 0.000 0.815 338 A HN 0.144 nan 8.150 nan 0.000 0.443 339 L N -1.889 119.301 121.223 -0.054 0.000 2.044 339 L HA -0.168 4.171 4.340 -0.001 0.000 0.205 339 L C 2.716 179.765 176.870 0.299 0.000 1.075 339 L CA 0.873 55.797 54.840 0.140 0.000 0.747 339 L CB -0.580 41.530 42.059 0.085 0.000 0.903 339 L HN 0.544 nan 8.230 nan 0.000 0.435 340 W N 0.711 122.118 121.300 0.178 0.000 2.318 340 W HA -0.234 4.425 4.660 -0.001 0.000 0.313 340 W C 2.584 179.189 176.519 0.143 0.000 1.221 340 W CA 1.266 58.717 57.345 0.177 0.000 1.266 340 W CB -1.012 28.526 29.460 0.130 0.000 1.150 340 W HN 0.214 nan 8.180 nan 0.000 0.496 341 E N -0.476 119.913 120.200 0.314 0.000 2.106 341 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 341 E C 2.133 178.833 176.600 0.166 0.000 0.984 341 E CA 2.127 58.642 56.400 0.191 0.000 0.806 341 E CB -0.292 29.468 29.700 0.101 0.000 0.750 341 E HN 0.011 nan 8.360 nan 0.000 0.458 342 T N -0.999 113.578 114.554 0.039 0.000 2.852 342 T HA -0.043 4.307 4.350 -0.001 0.000 0.256 342 T C 0.866 175.414 174.700 -0.253 0.000 1.038 342 T CA 1.069 63.049 62.100 -0.200 0.000 1.141 342 T CB -0.250 68.290 68.868 -0.547 0.000 0.869 342 T HN 0.194 nan 8.240 nan 0.000 0.439 343 Y N 0.542 120.940 120.300 0.163 0.000 2.449 343 Y HA 0.423 4.972 4.550 -0.001 0.000 0.254 343 Y C 1.782 177.793 175.900 0.185 0.000 1.140 343 Y CA -0.539 57.655 58.100 0.156 0.000 1.272 343 Y CB -0.110 38.438 38.460 0.146 0.000 1.114 343 Y HN 0.296 nan 8.280 nan 0.000 0.525 344 G N 0.705 109.703 108.800 0.330 0.000 2.295 344 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.287 344 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.287 344 G C 0.853 175.981 174.900 0.379 0.000 1.055 344 G CA 0.701 45.987 45.100 0.310 0.000 0.922 344 G HN 0.480 nan 8.290 nan 0.000 0.503 345 S N -1.442 114.538 115.700 0.467 0.000 2.556 345 S HA 0.538 5.008 4.470 -0.001 0.000 0.216 345 S C 1.329 176.323 174.600 0.657 0.000 0.970 345 S CA 0.654 59.161 58.200 0.511 0.000 0.912 345 S CB 0.991 64.475 63.200 0.474 0.000 0.790 345 S HN 1.422 nan 8.310 nan 0.000 0.504 346 G N 0.704 109.767 108.800 0.438 0.000 2.557 346 G HA2 0.390 4.349 3.960 -0.001 0.000 0.302 346 G HA3 0.390 4.349 3.960 -0.001 0.000 0.302 346 G C 0.588 175.788 174.900 0.500 0.000 1.311 346 G CA -0.539 44.629 45.100 0.114 0.000 1.030 346 G HN 0.460 nan 8.290 nan 0.000 0.509 347 W N -0.419 120.974 121.300 0.155 0.000 2.465 347 W HA 0.442 5.101 4.660 -0.001 0.000 0.268 347 W C -0.081 176.869 176.519 0.717 0.000 1.242 347 W CA 0.621 58.257 57.345 0.484 0.000 1.248 347 W CB -0.490 28.986 29.460 0.027 0.000 1.118 347 W HN 0.718 nan 8.180 nan 0.000 0.587 348 A N 1.167 123.699 122.820 -0.481 0.000 2.594 348 A HA 0.471 4.791 4.320 -0.001 0.000 0.296 348 A C -0.394 177.060 177.584 -0.216 0.000 1.056 348 A CA -0.067 51.717 52.037 -0.421 0.000 0.693 348 A CB 0.632 18.885 19.000 -1.245 0.000 1.278 348 A HN 0.166 nan 8.150 nan 0.000 0.408 349 T N -1.097 113.391 114.554 -0.110 0.000 2.944 349 T HA 0.542 4.891 4.350 -0.001 0.000 0.284 349 T C 1.420 175.842 174.700 -0.463 0.000 1.010 349 T CA 0.291 62.309 62.100 -0.137 0.000 1.025 349 T CB 1.285 70.166 68.868 0.021 0.000 1.079 349 T HN 1.785 nan 8.240 nan 0.000 0.516 350 S N 0.144 115.255 115.700 -0.983 0.000 2.440 350 S HA -0.176 4.294 4.470 -0.001 0.000 0.238 350 S C 1.473 175.634 174.600 -0.732 0.000 1.010 350 S CA 0.699 58.077 58.200 -1.370 0.000 0.972 350 S CB -1.147 61.178 63.200 -1.458 0.000 0.774 350 S HN 0.750 nan 8.310 nan 0.000 0.501 351 Y N 1.840 121.941 120.300 -0.331 0.000 2.497 351 Y HA 0.291 4.841 4.550 -0.001 0.000 0.292 351 Y C 2.547 178.293 175.900 -0.257 0.000 1.137 351 Y CA -0.054 57.930 58.100 -0.194 0.000 1.285 351 Y CB -0.824 37.587 38.460 -0.081 0.000 0.991 351 Y HN 0.443 nan 8.280 nan 0.000 0.556 352 A N -0.380 122.232 122.820 -0.348 0.000 2.238 352 A HA 0.307 4.626 4.320 -0.001 0.000 0.208 352 A C 2.276 179.594 177.584 -0.443 0.000 1.177 352 A CA 0.746 52.314 52.037 -0.782 0.000 0.804 352 A CB -0.715 17.758 19.000 -0.878 0.000 0.823 352 A HN 0.319 nan 8.150 nan 0.000 0.482 353 A N 1.099 123.761 122.820 -0.263 0.000 2.067 353 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 353 A C 1.877 179.401 177.584 -0.101 0.000 1.158 353 A CA 1.427 53.383 52.037 -0.135 0.000 0.661 353 A CB -0.425 18.502 19.000 -0.121 0.000 0.801 353 A HN 0.788 nan 8.150 nan 0.000 0.452 354 E N -1.688 118.446 120.200 -0.109 0.000 2.051 354 E HA -0.269 4.080 4.350 -0.001 0.000 0.192 354 E C 1.931 178.517 176.600 -0.023 0.000 0.991 354 E CA 1.611 57.988 56.400 -0.039 0.000 0.799 354 E CB -0.581 29.130 29.700 0.018 0.000 0.748 354 E HN 0.615 nan 8.360 nan 0.000 0.449 355 Y N 1.166 121.298 120.300 -0.280 0.000 2.314 355 Y HA 0.031 4.580 4.550 -0.001 0.000 0.294 355 Y C 0.327 176.151 175.900 -0.127 0.000 1.119 355 Y CA 1.290 59.250 58.100 -0.234 0.000 1.179 355 Y CB 0.594 38.769 38.460 -0.475 0.000 1.025 355 Y HN 0.061 nan 8.280 nan 0.000 0.541 356 D N -0.105 120.264 120.400 -0.051 0.000 2.468 356 D HA 0.213 4.852 4.640 -0.001 0.000 0.272 356 D C -2.213 174.115 176.300 0.046 0.000 1.221 356 D CA -2.337 51.675 54.000 0.019 0.000 0.860 356 D CB 1.007 41.928 40.800 0.202 0.000 1.190 356 D HN 0.012 nan 8.370 nan 0.000 0.509 357 P HA -0.109 nan 4.420 nan 0.000 0.217 357 P C 0.967 178.304 177.300 0.062 0.000 1.151 357 P CA 0.918 64.033 63.100 0.025 0.000 0.828 357 P CB 0.587 32.286 31.700 -0.002 0.000 0.788 358 E N -0.827 119.414 120.200 0.070 0.000 2.150 358 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 358 E C 1.466 178.165 176.600 0.164 0.000 0.985 358 E CA 1.041 57.492 56.400 0.085 0.000 0.814 358 E CB -0.065 29.674 29.700 0.065 0.000 0.752 358 E HN 0.244 nan 8.360 nan 0.000 0.466 359 D N -0.786 119.759 120.400 0.242 0.000 3.206 359 D HA 0.148 4.787 4.640 -0.001 0.000 0.267 359 D C 1.671 178.324 176.300 0.588 0.000 1.506 359 D CA 0.957 55.203 54.000 0.411 0.000 1.173 359 D CB -0.330 40.670 40.800 0.333 0.000 1.141 359 D HN -0.006 nan 8.370 nan 0.000 0.350 360 A N 0.348 123.513 122.820 0.576 0.000 2.019 360 A HA 0.067 4.387 4.320 -0.001 0.000 0.219 360 A C 2.148 179.938 177.584 0.343 0.000 1.164 360 A CA 2.106 54.432 52.037 0.482 0.000 0.644 360 A CB -1.147 18.032 19.000 0.299 0.000 0.805 360 A HN 0.362 nan 8.150 nan 0.000 0.449 361 G N 0.531 109.475 108.800 0.241 0.000 2.408 361 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.217 361 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.217 361 G C 1.536 176.555 174.900 0.198 0.000 1.150 361 G CA 1.102 46.301 45.100 0.165 0.000 0.776 361 G HN 0.747 nan 8.290 nan 0.000 0.542 362 K N -1.743 118.713 120.400 0.093 0.000 2.353 362 K HA 0.218 4.538 4.320 -0.001 0.000 0.195 362 K C 1.224 177.612 176.600 -0.353 0.000 1.031 362 K CA -0.275 55.891 56.287 -0.202 0.000 1.079 362 K CB 0.077 32.320 32.500 -0.428 0.000 0.857 362 K HN 0.467 nan 8.250 nan 0.000 0.535 363 W N 1.719 123.160 121.300 0.235 0.000 2.714 363 W HA 0.280 4.939 4.660 -0.001 0.000 0.353 363 W C -0.120 176.683 176.519 0.474 0.000 0.999 363 W CA -1.295 56.231 57.345 0.301 0.000 1.629 363 W CB 0.482 30.142 29.460 0.334 0.000 1.106 363 W HN -0.084 nan 8.180 nan 0.000 0.545 364 F N 1.351 121.568 119.950 0.444 0.000 2.650 364 F HA 0.461 4.987 4.527 -0.001 0.000 0.355 364 F C 0.730 176.523 175.800 -0.012 0.000 1.163 364 F CA 0.873 58.881 58.000 0.014 0.000 1.374 364 F CB -0.194 38.718 39.000 -0.147 0.000 1.065 364 F HN 0.020 nan 8.300 nan 0.000 0.616 365 G N 1.547 110.234 108.800 -0.187 0.000 2.553 365 G HA2 0.421 4.380 3.960 -0.001 0.000 0.106 365 G HA3 0.421 4.380 3.960 -0.001 0.000 0.106 365 G C -0.252 173.967 174.900 -1.135 0.000 1.126 365 G CA -0.218 44.535 45.100 -0.578 0.000 1.075 365 G HN 1.209 nan 8.290 nan 0.000 0.472 366 G N -0.513 107.016 108.800 -2.119 0.000 2.736 366 G HA2 0.545 4.504 3.960 -0.001 0.000 0.229 366 G HA3 0.545 4.504 3.960 -0.001 0.000 0.229 366 G C 0.196 174.675 174.900 -0.701 0.000 1.380 366 G CA 0.957 44.741 45.100 -2.194 0.000 1.040 366 G HN 1.393 nan 8.290 nan 0.000 0.568 367 S N -0.840 114.549 115.700 -0.519 0.000 2.548 367 S HA 0.425 4.894 4.470 -0.001 0.000 0.277 367 S C 1.014 175.416 174.600 -0.330 0.000 1.315 367 S CA 0.208 58.053 58.200 -0.592 0.000 1.050 367 S CB 1.004 63.905 63.200 -0.499 0.000 0.918 367 S HN 1.027 nan 8.310 nan 0.000 0.497 368 A N 3.529 126.088 122.820 -0.434 0.000 2.387 368 A HA 0.352 4.671 4.320 -0.001 0.000 0.234 368 A C 0.886 178.312 177.584 -0.264 0.000 1.253 368 A CA 0.314 52.132 52.037 -0.366 0.000 0.894 368 A CB -0.054 18.649 19.000 -0.494 0.000 0.963 368 A HN 1.453 nan 8.150 nan 0.000 0.508 369 V N -3.219 116.578 119.914 -0.195 0.000 3.355 369 V HA 0.140 4.260 4.120 -0.001 0.000 0.330 369 V C 0.619 176.808 176.094 0.157 0.000 1.479 369 V CA 0.465 62.773 62.300 0.013 0.000 1.150 369 V CB -0.564 31.358 31.823 0.164 0.000 1.044 369 V HN 0.339 nan 8.190 nan 0.000 0.501 370 D N 1.932 122.411 120.400 0.133 0.000 2.218 370 D HA -0.237 4.403 4.640 -0.001 0.000 0.204 370 D C 1.530 178.129 176.300 0.499 0.000 0.976 370 D CA 1.779 55.986 54.000 0.344 0.000 0.853 370 D CB -0.483 40.475 40.800 0.263 0.000 0.939 370 D HN 0.626 nan 8.370 nan 0.000 0.481 371 N N 0.283 119.152 118.700 0.282 0.000 2.449 371 N HA -0.109 4.630 4.740 -0.001 0.000 0.191 371 N C 0.681 176.242 175.510 0.085 0.000 1.161 371 N CA 0.318 53.397 53.050 0.048 0.000 0.863 371 N CB -0.100 38.330 38.487 -0.094 0.000 0.980 371 N HN 0.396 nan 8.380 nan 0.000 0.458 372 Q N -0.589 119.413 119.800 0.336 0.000 2.171 372 Q HA 0.360 4.700 4.340 -0.001 0.000 0.218 372 Q C 0.040 176.405 176.000 0.608 0.000 0.822 372 Q CA -0.377 55.706 55.803 0.465 0.000 0.987 372 Q CB 1.140 30.123 28.738 0.409 0.000 1.144 372 Q HN 0.385 nan 8.270 nan 0.000 0.494 373 A N 0.824 123.993 122.820 0.583 0.000 2.386 373 A HA 0.221 4.540 4.320 -0.001 0.000 0.246 373 A C 0.625 178.351 177.584 0.236 0.000 1.089 373 A CA 0.005 52.326 52.037 0.474 0.000 0.790 373 A CB 0.249 19.557 19.000 0.514 0.000 1.042 373 A HN 0.400 nan 8.150 nan 0.000 0.497 374 L N -0.081 121.210 121.223 0.112 0.000 2.818 374 L HA 0.309 4.648 4.340 -0.001 0.000 0.243 374 L C -1.026 175.621 176.870 -0.372 0.000 1.185 374 L CA 0.091 54.811 54.840 -0.200 0.000 0.988 374 L CB -0.454 41.417 42.059 -0.313 0.000 1.292 374 L HN 0.534 nan 8.230 nan 0.000 0.519 375 F N -0.384 119.518 119.950 -0.080 0.000 2.588 375 F HA 0.324 4.850 4.527 -0.001 0.000 0.314 375 F C 0.345 176.092 175.800 -0.089 0.000 1.069 375 F CA -1.566 56.424 58.000 -0.017 0.000 0.931 375 F CB 1.311 40.441 39.000 0.216 0.000 1.260 375 F HN -0.056 nan 8.300 nan 0.000 0.465 376 D N 0.182 120.617 120.400 0.057 0.000 2.414 376 D HA 0.078 4.717 4.640 -0.001 0.000 0.251 376 D C 0.747 177.158 176.300 0.186 0.000 1.252 376 D CA -0.199 53.776 54.000 -0.041 0.000 0.999 376 D CB 0.278 41.019 40.800 -0.098 0.000 1.093 376 D HN 0.259 nan 8.370 nan 0.000 0.515 377 F N -0.877 119.204 119.950 0.219 0.000 2.408 377 F HA 0.004 4.530 4.527 -0.001 0.000 0.300 377 F C 1.644 177.506 175.800 0.103 0.000 1.090 377 F CA 0.725 58.831 58.000 0.176 0.000 1.427 377 F CB -0.547 38.548 39.000 0.158 0.000 1.070 377 F HN 0.223 nan 8.300 nan 0.000 0.549 378 K N -0.524 120.018 120.400 0.236 0.000 2.455 378 K HA 0.383 4.702 4.320 -0.001 0.000 0.206 378 K C 1.372 178.046 176.600 0.122 0.000 1.027 378 K CA 0.634 57.000 56.287 0.131 0.000 1.113 378 K CB 0.324 32.870 32.500 0.077 0.000 0.850 378 K HN 0.220 nan 8.250 nan 0.000 0.503 379 G N 2.295 111.167 108.800 0.119 0.000 2.143 379 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.249 379 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.249 379 G C -0.191 175.023 174.900 0.524 0.000 0.981 379 G CA -0.119 45.040 45.100 0.099 0.000 0.665 379 G HN 0.326 nan 8.290 nan 0.000 0.528 380 R N 1.136 121.864 120.500 0.379 0.000 2.410 380 R HA 0.485 4.824 4.340 -0.001 0.000 0.288 380 R C -2.322 174.100 176.300 0.203 0.000 1.051 380 R CA -1.792 54.485 56.100 0.295 0.000 1.021 380 R CB 0.990 31.326 30.300 0.060 0.000 1.032 380 R HN 0.127 nan 8.270 nan 0.000 0.481 381 P HA -0.010 nan 4.420 nan 0.000 0.267 381 P C -0.440 176.638 177.300 -0.371 0.000 1.205 381 P CA 0.202 62.989 63.100 -0.522 0.000 0.765 381 P CB 0.585 31.975 31.700 -0.518 0.000 0.828 382 L N 5.847 126.795 121.223 -0.458 0.000 2.453 382 L HA 0.153 4.492 4.340 -0.001 0.000 0.261 382 L C -0.932 175.748 176.870 -0.316 0.000 1.179 382 L CA -1.814 52.809 54.840 -0.363 0.000 0.813 382 L CB -0.108 41.676 42.059 -0.459 0.000 1.110 382 L HN 0.223 nan 8.230 nan 0.000 0.466 383 P HA -0.187 nan 4.420 nan 0.000 0.217 383 P C 1.431 178.687 177.300 -0.073 0.000 1.148 383 P CA 1.344 64.427 63.100 -0.029 0.000 0.828 383 P CB 0.116 31.820 31.700 0.007 0.000 0.783 384 S N -1.224 114.376 115.700 -0.168 0.000 2.474 384 S HA -0.101 4.368 4.470 -0.001 0.000 0.235 384 S C 1.777 176.190 174.600 -0.311 0.000 0.997 384 S CA 0.506 58.593 58.200 -0.187 0.000 0.949 384 S CB -1.402 61.707 63.200 -0.151 0.000 0.766 384 S HN 0.022 nan 8.310 nan 0.000 0.517 385 L N 2.054 123.044 121.223 -0.389 0.000 2.191 385 L HA -0.022 4.317 4.340 -0.001 0.000 0.212 385 L C 1.864 178.514 176.870 -0.367 0.000 1.103 385 L CA 1.681 56.283 54.840 -0.397 0.000 0.769 385 L CB -0.871 40.881 42.059 -0.512 0.000 0.908 385 L HN 0.356 nan 8.230 nan 0.000 0.438 386 H N -2.437 116.411 119.070 -0.369 0.000 2.568 386 H HA -0.095 4.461 4.556 -0.001 0.000 0.281 386 H C 2.187 177.159 175.328 -0.593 0.000 1.028 386 H CA 0.886 56.582 56.048 -0.587 0.000 1.199 386 H CB 0.042 29.265 29.762 -0.898 0.000 1.352 386 H HN 0.273 nan 8.280 nan 0.000 0.605 387 V N -0.042 119.653 119.914 -0.366 0.000 2.515 387 V HA -0.231 3.889 4.120 -0.001 0.000 0.250 387 V C 1.475 177.399 176.094 -0.284 0.000 1.058 387 V CA 1.467 63.567 62.300 -0.334 0.000 1.064 387 V CB -0.460 31.125 31.823 -0.397 0.000 0.675 387 V HN 0.312 nan 8.190 nan 0.000 0.461 388 F N 0.148 120.052 119.950 -0.075 0.000 2.171 388 F HA -0.147 4.380 4.527 -0.001 0.000 0.300 388 F C 2.616 178.409 175.800 -0.012 0.000 1.090 388 F CA 1.743 59.726 58.000 -0.028 0.000 1.293 388 F CB -0.769 38.206 39.000 -0.042 0.000 1.013 388 F HN 0.192 nan 8.300 nan 0.000 0.486 389 Q N -0.931 118.935 119.800 0.110 0.000 2.049 389 Q HA -0.144 4.195 4.340 -0.001 0.000 0.198 389 Q C 2.092 178.205 176.000 0.189 0.000 0.971 389 Q CA 1.182 57.047 55.803 0.103 0.000 0.833 389 Q CB -0.587 28.171 28.738 0.033 0.000 0.896 389 Q HN 0.418 nan 8.270 nan 0.000 0.434 390 Y N 0.717 121.027 120.300 0.016 0.000 2.571 390 Y HA -0.098 4.451 4.550 -0.001 0.000 0.294 390 Y C 2.405 178.284 175.900 -0.035 0.000 1.141 390 Y CA 0.189 58.271 58.100 -0.031 0.000 1.308 390 Y CB -1.013 37.406 38.460 -0.067 0.000 1.002 390 Y HN 0.008 nan 8.280 nan 0.000 0.551 391 V N -2.338 117.646 119.914 0.117 0.000 2.626 391 V HA -0.179 3.940 4.120 -0.001 0.000 0.252 391 V C 1.775 177.880 176.094 0.019 0.000 1.067 391 V CA 2.010 64.331 62.300 0.035 0.000 1.081 391 V CB -0.332 31.485 31.823 -0.010 0.000 0.686 391 V HN 0.104 nan 8.190 nan 0.000 0.468 392 D N 1.516 121.947 120.400 0.052 0.000 2.117 392 D HA -0.085 4.554 4.640 -0.001 0.000 0.198 392 D C 2.391 178.710 176.300 0.031 0.000 0.982 392 D CA 2.449 56.472 54.000 0.038 0.000 0.828 392 D CB -0.147 40.691 40.800 0.064 0.000 0.967 392 D HN 0.766 nan 8.370 nan 0.000 0.464 393 T N -3.364 111.216 114.554 0.043 0.000 2.978 393 T HA 0.445 4.794 4.350 -0.001 0.000 0.248 393 T C 1.107 175.793 174.700 -0.023 0.000 1.018 393 T CA 0.429 62.538 62.100 0.015 0.000 1.026 393 T CB 1.079 69.956 68.868 0.015 0.000 1.032 393 T HN 0.303 nan 8.240 nan 0.000 0.485 394 G N 1.471 110.246 108.800 -0.042 0.000 2.746 394 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.685 394 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.685 394 G C -0.376 174.333 174.900 -0.319 0.000 1.350 394 G CA -0.677 44.359 45.100 -0.107 0.000 0.837 394 G HN 0.636 nan 8.290 nan 0.000 0.564 395 T N 3.275 117.578 114.554 -0.418 0.000 2.908 395 T HA 0.441 4.790 4.350 -0.001 0.000 0.301 395 T C -1.335 172.867 174.700 -0.828 0.000 1.019 395 T CA 0.428 62.074 62.100 -0.756 0.000 1.152 395 T CB 0.910 69.436 68.868 -0.569 0.000 0.966 395 T HN 0.693 nan 8.240 nan 0.000 0.540 396 P HA 0.441 nan 4.420 nan 0.000 0.276 396 P C -0.762 176.142 177.300 -0.661 0.000 1.244 396 P CA -0.589 62.157 63.100 -0.589 0.000 0.801 396 P CB 0.641 32.102 31.700 -0.397 0.000 1.006 397 F N 0.000 119.870 119.950 -0.133 0.000 2.286 397 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 397 F CA 0.000 57.945 58.000 -0.092 0.000 1.383 397 F CB 0.000 38.962 39.000 -0.064 0.000 1.145 397 F HN 0.000 nan 8.300 nan 0.000 0.574