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 3cfk_1_G DATA FIRST_RESID 1 DATA SEQUENCE ELVVTQESAX LTTSPGETVT LTcRSSVTTS NYATWVQEKP DHLFTGLIGG DATA SEQUENCE TNKRAPGVPA RFSGSLIGDR AALTITGAQT EDEAIYFcAL WNSNHLVFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.598 176.600 -0.003 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 2 L N 3.397 124.618 121.223 -0.004 0.000 2.319 2 L HA 0.457 4.797 4.340 -0.000 0.000 0.280 2 L C -1.242 175.624 176.870 -0.005 0.000 1.099 2 L CA -0.180 54.660 54.840 -0.000 0.000 0.828 2 L CB 1.064 43.126 42.059 0.005 0.000 1.150 2 L HN 0.396 nan 8.230 nan 0.000 0.442 3 V N 6.245 126.159 119.914 0.000 0.000 2.409 3 V HA 0.428 4.548 4.120 -0.000 0.000 0.291 3 V C -0.293 175.805 176.094 0.007 0.000 1.020 3 V CA -0.749 61.555 62.300 0.005 0.000 0.848 3 V CB 1.744 33.574 31.823 0.012 0.000 0.990 3 V HN 0.520 nan 8.190 nan 0.000 0.430 4 V N 4.159 124.076 119.914 0.006 0.000 2.439 4 V HA 0.541 4.661 4.120 -0.000 0.000 0.282 4 V C 0.334 176.448 176.094 0.034 0.000 1.039 4 V CA -0.083 62.220 62.300 0.005 0.000 0.913 4 V CB 1.743 33.551 31.823 -0.026 0.000 0.983 4 V HN 0.943 nan 8.190 nan 0.000 0.460 5 T N 5.463 120.041 114.554 0.040 0.000 2.861 5 T HA 0.577 4.927 4.350 -0.000 0.000 0.287 5 T C -0.656 174.090 174.700 0.078 0.000 1.003 5 T CA -0.586 61.550 62.100 0.060 0.000 0.977 5 T CB 1.654 70.553 68.868 0.051 0.000 0.996 5 T HN 0.715 nan 8.240 nan 0.000 0.448 6 Q N 1.265 121.124 119.800 0.099 0.000 2.433 6 Q HA 0.438 4.778 4.340 -0.000 0.000 0.279 6 Q C -0.901 175.163 176.000 0.107 0.000 1.105 6 Q CA -1.169 54.709 55.803 0.126 0.000 0.815 6 Q CB 2.065 30.900 28.738 0.162 0.000 1.403 6 Q HN 0.533 nan 8.270 nan 0.000 0.435 7 E N 0.371 120.636 120.200 0.109 0.000 2.452 7 E HA -0.032 4.318 4.350 -0.000 0.000 0.261 7 E C 0.254 176.904 176.600 0.083 0.000 0.987 7 E CA 0.292 56.743 56.400 0.085 0.000 0.926 7 E CB 0.544 30.290 29.700 0.077 0.000 0.934 7 E HN 0.474 nan 8.360 nan 0.000 0.452 8 S N 1.184 116.925 115.700 0.067 0.000 2.356 8 S HA -0.040 4.430 4.470 -0.000 0.000 0.223 8 S C 0.561 175.198 174.600 0.061 0.000 1.032 8 S CA 1.210 59.447 58.200 0.062 0.000 1.005 8 S CB 0.084 63.315 63.200 0.052 0.000 0.867 8 S HN 0.654 nan 8.310 nan 0.000 0.449 12 T N 0.322 114.914 114.554 0.065 0.000 2.829 12 T HA 0.675 5.025 4.350 -0.000 0.000 0.280 12 T C -0.654 174.075 174.700 0.047 0.000 0.999 12 T CA -0.504 61.645 62.100 0.081 0.000 0.983 12 T CB 2.149 71.084 68.868 0.111 0.000 0.968 12 T HN 0.615 nan 8.240 nan 0.000 0.446 13 T N 1.086 115.662 114.554 0.036 0.000 2.894 13 T HA 0.572 4.922 4.350 -0.000 0.000 0.309 13 T C -0.752 173.944 174.700 -0.006 0.000 1.208 13 T CA -0.537 61.566 62.100 0.004 0.000 1.016 13 T CB 1.334 70.188 68.868 -0.023 0.000 1.192 13 T HN 0.494 nan 8.240 nan 0.000 0.491 14 S N 3.499 119.188 115.700 -0.018 0.000 2.632 14 S HA 0.581 5.051 4.470 -0.000 0.000 0.271 14 S C -2.540 172.032 174.600 -0.046 0.000 1.260 14 S CA -1.003 57.178 58.200 -0.033 0.000 1.010 14 S CB 0.950 64.134 63.200 -0.027 0.000 0.965 14 S HN 0.595 nan 8.310 nan 0.000 0.534 15 P HA 0.216 nan 4.420 nan 0.000 0.266 15 P C 0.960 178.228 177.300 -0.053 0.000 1.195 15 P CA 0.843 63.910 63.100 -0.056 0.000 0.768 15 P CB 0.188 31.854 31.700 -0.057 0.000 0.838 16 G N 1.369 110.132 108.800 -0.062 0.000 2.253 16 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.251 16 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.251 16 G C 0.206 175.069 174.900 -0.062 0.000 0.998 16 G CA -0.125 44.940 45.100 -0.060 0.000 0.621 16 G HN 0.553 nan 8.290 nan 0.000 0.524 17 E N 0.660 120.824 120.200 -0.061 0.000 2.345 17 E HA 0.508 4.858 4.350 -0.000 0.000 0.259 17 E C -0.029 176.525 176.600 -0.077 0.000 1.117 17 E CA 0.093 56.458 56.400 -0.058 0.000 0.913 17 E CB 0.601 30.274 29.700 -0.045 0.000 1.057 17 E HN 0.132 nan 8.360 nan 0.000 0.432 18 T N 1.190 115.700 114.554 -0.073 0.000 2.799 18 T HA 0.368 4.718 4.350 -0.000 0.000 0.286 18 T C -0.919 173.728 174.700 -0.088 0.000 0.973 18 T CA -0.477 61.569 62.100 -0.090 0.000 1.035 18 T CB 1.077 69.898 68.868 -0.077 0.000 0.932 18 T HN 0.135 nan 8.240 nan 0.000 0.469 19 V N 3.433 123.278 119.914 -0.116 0.000 2.789 19 V HA 0.698 4.818 4.120 -0.000 0.000 0.311 19 V C -0.876 175.135 176.094 -0.137 0.000 1.073 19 V CA -0.397 61.838 62.300 -0.109 0.000 0.921 19 V CB 2.570 34.327 31.823 -0.110 0.000 1.009 19 V HN 0.958 nan 8.190 nan 0.000 0.426 20 T N 7.571 122.060 114.554 -0.108 0.000 2.815 20 T HA 0.605 4.955 4.350 -0.000 0.000 0.289 20 T C -0.828 173.814 174.700 -0.097 0.000 1.000 20 T CA -0.243 61.787 62.100 -0.116 0.000 0.958 20 T CB 1.058 69.885 68.868 -0.069 0.000 0.944 20 T HN 0.409 nan 8.240 nan 0.000 0.442 21 L N 3.931 125.057 121.223 -0.162 0.000 2.307 21 L HA 0.611 4.951 4.340 -0.000 0.000 0.282 21 L C 1.101 178.015 176.870 0.074 0.000 1.051 21 L CA -0.218 54.580 54.840 -0.070 0.000 0.804 21 L CB 1.265 43.226 42.059 -0.164 0.000 1.197 21 L HN 0.782 nan 8.230 nan 0.000 0.431 22 T N -1.330 113.343 114.554 0.199 0.000 2.940 22 T HA 0.675 5.025 4.350 -0.000 0.000 0.288 22 T C -0.675 174.230 174.700 0.340 0.000 1.045 22 T CA -0.831 61.431 62.100 0.270 0.000 1.018 22 T CB 1.769 70.727 68.868 0.150 0.000 1.151 22 T HN 0.651 nan 8.240 nan 0.000 0.529 23 c N 2.648 121.405 118.600 0.261 0.000 2.727 23 c HA 0.728 5.298 4.570 -0.000 0.000 0.369 23 c C -0.407 173.729 174.090 0.077 0.000 1.067 23 c CA -0.636 55.772 56.329 0.131 0.000 1.273 23 c CB -0.318 42.191 42.510 -0.002 0.000 1.778 23 c HN 1.255 nan 8.230 nan 0.000 0.467 24 R N 3.554 124.087 120.500 0.055 0.000 2.873 24 R HA 0.909 5.249 4.340 -0.000 0.000 0.264 24 R C -0.730 175.582 176.300 0.021 0.000 1.026 24 R CA -0.402 55.722 56.100 0.040 0.000 1.002 24 R CB 1.756 32.083 30.300 0.046 0.000 1.174 24 R HN 0.563 nan 8.270 nan 0.000 0.488 25 S N -0.404 115.306 115.700 0.016 0.000 2.568 25 S HA 0.244 4.714 4.470 -0.000 0.000 0.293 25 S C -0.124 174.483 174.600 0.013 0.000 1.089 25 S CA -0.742 57.463 58.200 0.008 0.000 0.945 25 S CB 1.627 64.828 63.200 0.003 0.000 1.077 25 S HN 0.689 nan 8.310 nan 0.000 0.485 26 S N 1.928 117.635 115.700 0.011 0.000 2.667 26 S HA 0.444 4.914 4.470 -0.000 0.000 0.251 26 S C -0.303 174.304 174.600 0.011 0.000 1.075 26 S CA -0.454 57.753 58.200 0.012 0.000 1.130 26 S CB -0.600 62.606 63.200 0.011 0.000 0.795 26 S HN 0.535 nan 8.310 nan 0.000 0.462 27 V N 0.662 120.582 119.914 0.010 0.000 2.711 27 V HA 0.580 4.700 4.120 -0.000 0.000 0.304 27 V C -0.227 175.866 176.094 -0.003 0.000 1.097 27 V CA -0.479 61.824 62.300 0.005 0.000 0.906 27 V CB 1.848 33.682 31.823 0.019 0.000 1.015 27 V HN 0.465 nan 8.190 nan 0.000 0.427 28 T N 1.805 116.343 114.554 -0.027 0.000 2.926 28 T HA 0.320 4.670 4.350 -0.000 0.000 0.289 28 T C 1.311 175.954 174.700 -0.095 0.000 1.054 28 T CA 0.351 62.422 62.100 -0.049 0.000 1.015 28 T CB 1.982 70.817 68.868 -0.056 0.000 1.167 28 T HN 0.712 nan 8.240 nan 0.000 0.526 29 T N 1.879 116.366 114.554 -0.111 0.000 2.714 29 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 29 T C 1.964 176.390 174.700 -0.456 0.000 1.036 29 T CA 2.205 64.192 62.100 -0.189 0.000 1.148 29 T CB -0.424 68.366 68.868 -0.131 0.000 0.856 29 T HN 0.602 nan 8.240 nan 0.000 0.462 30 S N 1.221 116.677 115.700 -0.406 0.000 2.507 30 S HA -0.033 4.437 4.470 -0.000 0.000 0.235 30 S C 1.660 175.936 174.600 -0.541 0.000 0.988 30 S CA 0.675 58.536 58.200 -0.565 0.000 0.944 30 S CB -0.351 62.713 63.200 -0.227 0.000 0.762 30 S HN 0.625 nan 8.310 nan 0.000 0.526 31 N N 0.179 118.703 118.700 -0.293 0.000 2.463 31 N HA 0.079 4.819 4.740 -0.000 0.000 0.181 31 N C -0.766 174.836 175.510 0.153 0.000 1.078 31 N CA -0.046 52.987 53.050 -0.028 0.000 0.902 31 N CB -0.206 38.280 38.487 -0.002 0.000 0.970 31 N HN 0.265 nan 8.380 nan 0.000 0.451 32 Y N -0.491 119.877 120.300 0.114 0.000 3.001 32 Y HA -0.284 4.266 4.550 0.000 0.000 0.199 32 Y C 0.517 176.560 175.900 0.238 0.000 1.320 32 Y CA -0.318 57.863 58.100 0.135 0.000 0.974 32 Y CB -2.530 35.926 38.460 -0.007 0.000 1.291 32 Y HN 0.046 nan 8.280 nan 0.000 0.465 33 A N 0.465 123.412 122.820 0.211 0.000 2.567 33 A HA 0.413 4.733 4.320 -0.000 0.000 0.240 33 A C 0.788 178.448 177.584 0.128 0.000 1.053 33 A CA 0.895 52.989 52.037 0.095 0.000 0.755 33 A CB 0.219 19.253 19.000 0.057 0.000 0.978 33 A HN 0.407 nan 8.150 nan 0.000 0.507 34 T N 2.087 116.629 114.554 -0.021 0.000 2.887 34 T HA 0.557 4.907 4.350 -0.000 0.000 0.288 34 T C -1.104 173.527 174.700 -0.115 0.000 1.021 34 T CA -0.020 62.117 62.100 0.062 0.000 1.000 34 T CB 0.694 69.622 68.868 0.100 0.000 1.034 34 T HN 0.622 nan 8.240 nan 0.000 0.467 35 W N 1.428 122.824 121.300 0.160 0.000 2.702 35 W HA 0.683 5.343 4.660 -0.000 0.000 0.331 35 W C -0.984 175.666 176.519 0.219 0.000 1.049 35 W CA -0.658 56.809 57.345 0.203 0.000 1.230 35 W CB 1.383 30.954 29.460 0.186 0.000 1.408 35 W HN 0.312 nan 8.180 nan 0.000 0.492 36 V N 2.740 122.968 119.914 0.524 0.000 2.604 36 V HA 0.383 4.503 4.120 -0.000 0.000 0.305 36 V C -0.385 175.957 176.094 0.413 0.000 1.043 36 V CA -1.160 61.403 62.300 0.437 0.000 0.888 36 V CB 1.671 33.769 31.823 0.458 0.000 0.995 36 V HN 0.524 nan 8.190 nan 0.000 0.429 37 Q N 2.979 122.912 119.800 0.223 0.000 2.271 37 Q HA 0.470 4.810 4.340 -0.000 0.000 0.258 37 Q C -0.743 175.222 176.000 -0.058 0.000 0.936 37 Q CA -0.428 55.332 55.803 -0.073 0.000 0.909 37 Q CB 1.672 30.303 28.738 -0.177 0.000 1.253 37 Q HN 0.836 nan 8.270 nan 0.000 0.440 38 E N 3.984 124.059 120.200 -0.209 0.000 2.145 38 E HA 0.323 4.673 4.350 -0.000 0.000 0.270 38 E C -1.313 175.073 176.600 -0.358 0.000 0.906 38 E CA -0.435 55.740 56.400 -0.373 0.000 0.761 38 E CB 1.170 30.715 29.700 -0.257 0.000 1.116 38 E HN 0.445 nan 8.360 nan 0.000 0.408 39 K N 4.069 124.261 120.400 -0.346 0.000 2.221 39 K HA 0.456 4.776 4.320 -0.000 0.000 0.243 39 K C -2.540 173.918 176.600 -0.237 0.000 0.968 39 K CA -2.330 53.814 56.287 -0.239 0.000 0.846 39 K CB 1.597 33.993 32.500 -0.172 0.000 1.141 39 K HN 0.360 nan 8.250 nan 0.000 0.434 40 P HA -0.164 nan 4.420 nan 0.000 0.266 40 P C -0.634 176.532 177.300 -0.223 0.000 1.180 40 P CA 0.871 63.856 63.100 -0.192 0.000 0.765 40 P CB 0.260 31.877 31.700 -0.139 0.000 0.806 41 D N 0.730 120.940 120.400 -0.317 0.000 3.091 41 D HA -0.158 4.482 4.640 -0.000 0.000 0.216 41 D C -0.437 175.688 176.300 -0.292 0.000 1.129 41 D CA 0.531 54.334 54.000 -0.327 0.000 0.913 41 D CB -1.449 39.255 40.800 -0.160 0.000 1.101 41 D HN 0.658 nan 8.370 nan 0.000 0.426 42 H N -2.019 116.954 119.070 -0.162 0.000 2.672 42 H HA -0.194 4.362 4.556 -0.000 0.000 0.325 42 H C 0.259 175.398 175.328 -0.314 0.000 1.158 42 H CA 0.920 56.813 56.048 -0.259 0.000 1.134 42 H CB -1.994 27.781 29.762 0.022 0.000 1.553 42 H HN 0.412 nan 8.280 nan 0.000 0.419 43 L N 1.400 122.416 121.223 -0.345 0.000 2.276 43 L HA 0.417 4.757 4.340 -0.000 0.000 0.286 43 L C 0.364 177.035 176.870 -0.331 0.000 1.024 43 L CA -0.408 54.314 54.840 -0.196 0.000 0.826 43 L CB 0.619 42.606 42.059 -0.120 0.000 1.211 43 L HN -0.027 nan 8.230 nan 0.000 0.422 44 F N 1.002 120.971 119.950 0.031 0.000 2.450 44 F HA 0.558 5.085 4.527 -0.000 0.000 0.332 44 F C 0.494 176.310 175.800 0.027 0.000 1.093 44 F CA -0.446 57.573 58.000 0.032 0.000 1.003 44 F CB 2.245 41.265 39.000 0.032 0.000 1.151 44 F HN 0.232 nan 8.300 nan 0.000 0.474 45 T N 1.590 116.269 114.554 0.207 0.000 2.937 45 T HA 0.444 4.794 4.350 -0.000 0.000 0.297 45 T C -0.035 174.748 174.700 0.139 0.000 0.991 45 T CA -0.914 61.258 62.100 0.120 0.000 0.990 45 T CB 1.421 70.309 68.868 0.033 0.000 0.991 45 T HN 0.872 nan 8.240 nan 0.000 0.440 46 G N 2.213 111.094 108.800 0.134 0.000 2.361 46 G HA2 0.459 4.419 3.960 -0.000 0.000 0.260 46 G HA3 0.459 4.419 3.960 -0.000 0.000 0.260 46 G C 0.596 175.559 174.900 0.104 0.000 1.261 46 G CA -0.294 44.894 45.100 0.146 0.000 0.897 46 G HN 0.747 nan 8.290 nan 0.000 0.499 47 L N 2.540 123.839 121.223 0.128 0.000 2.347 47 L HA 0.370 4.710 4.340 -0.000 0.000 0.196 47 L C 0.390 177.328 176.870 0.113 0.000 1.072 47 L CA 0.354 55.221 54.840 0.046 0.000 0.817 47 L CB 0.006 42.046 42.059 -0.031 0.000 1.029 47 L HN 0.321 nan 8.230 nan 0.000 0.478 48 I N -0.051 120.654 120.570 0.225 0.000 2.582 48 I HA 0.506 4.676 4.170 -0.000 0.000 0.292 48 I C -0.126 176.151 176.117 0.268 0.000 1.066 48 I CA -0.220 61.230 61.300 0.251 0.000 1.053 48 I CB 1.446 39.651 38.000 0.343 0.000 1.241 48 I HN -0.026 nan 8.210 nan 0.000 0.421 49 G N 1.971 110.897 108.800 0.209 0.000 2.537 49 G HA2 0.551 4.511 3.960 -0.000 0.000 0.308 49 G HA3 0.551 4.511 3.960 -0.000 0.000 0.308 49 G C 0.340 175.356 174.900 0.194 0.000 1.237 49 G CA -0.393 44.828 45.100 0.202 0.000 0.968 49 G HN 1.016 nan 8.290 nan 0.000 0.481 50 G N -0.208 108.722 108.800 0.217 0.000 2.366 50 G HA2 0.019 3.979 3.960 -0.000 0.000 0.299 50 G HA3 0.019 3.979 3.960 -0.000 0.000 0.299 50 G C 1.097 176.111 174.900 0.191 0.000 1.020 50 G CA 1.229 46.466 45.100 0.229 0.000 1.026 50 G HN 2.016 nan 8.290 nan 0.000 0.512 51 T N -1.689 112.991 114.554 0.210 0.000 12.655 51 T HA -0.410 3.940 4.350 -0.000 0.000 0.417 51 T C 1.392 176.214 174.700 0.203 0.000 1.457 51 T CA 2.549 64.768 62.100 0.199 0.000 2.398 51 T CB -1.278 67.666 68.868 0.127 0.000 2.819 51 T HN 1.987 nan 8.240 nan 0.000 0.750 52 N N 0.033 118.824 118.700 0.152 0.000 2.232 52 N HA 0.277 5.017 4.740 -0.000 0.000 0.240 52 N C -0.983 174.590 175.510 0.104 0.000 1.307 52 N CA -0.337 52.785 53.050 0.120 0.000 0.859 52 N CB 0.531 39.071 38.487 0.088 0.000 1.260 52 N HN 0.167 nan 8.380 nan 0.000 0.501 53 K N 1.269 121.740 120.400 0.118 0.000 2.253 53 K HA 0.281 4.601 4.320 -0.000 0.000 0.277 53 K C -0.225 176.440 176.600 0.108 0.000 1.053 53 K CA -0.405 55.941 56.287 0.099 0.000 0.892 53 K CB 1.414 33.969 32.500 0.092 0.000 1.102 53 K HN 0.248 nan 8.250 nan 0.000 0.469 54 R N 1.837 122.393 120.500 0.093 0.000 2.389 54 R HA 0.403 4.743 4.340 -0.000 0.000 0.295 54 R C -0.402 175.946 176.300 0.080 0.000 1.075 54 R CA -0.179 55.977 56.100 0.093 0.000 1.005 54 R CB 0.594 30.949 30.300 0.091 0.000 0.987 54 R HN 0.706 nan 8.270 nan 0.000 0.452 55 A N 6.075 128.942 122.820 0.078 0.000 2.407 55 A HA 0.350 4.670 4.320 -0.000 0.000 0.248 55 A C -2.108 175.509 177.584 0.056 0.000 1.082 55 A CA -1.506 50.571 52.037 0.067 0.000 0.785 55 A CB -0.024 19.018 19.000 0.070 0.000 1.020 55 A HN 0.646 nan 8.150 nan 0.000 0.489 56 P HA 0.184 nan 4.420 nan 0.000 0.263 56 P C 1.100 178.426 177.300 0.043 0.000 1.175 56 P CA 1.970 65.095 63.100 0.043 0.000 0.761 56 P CB 0.454 32.176 31.700 0.037 0.000 0.794 57 G N 1.071 109.897 108.800 0.043 0.000 2.234 57 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 57 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 57 G C 0.155 175.087 174.900 0.053 0.000 0.987 57 G CA 0.025 45.151 45.100 0.044 0.000 0.625 57 G HN 0.561 nan 8.290 nan 0.000 0.532 58 V N 3.112 123.059 119.914 0.056 0.000 2.555 58 V HA 0.407 4.527 4.120 -0.000 0.000 0.286 58 V C -1.234 174.940 176.094 0.134 0.000 1.044 58 V CA -1.131 61.209 62.300 0.066 0.000 1.026 58 V CB 1.161 33.002 31.823 0.030 0.000 0.981 58 V HN 0.184 nan 8.190 nan 0.000 0.480 59 P HA 0.093 nan 4.420 nan 0.000 0.266 59 P C 0.579 178.014 177.300 0.224 0.000 1.195 59 P CA 0.059 63.292 63.100 0.223 0.000 0.768 59 P CB 0.687 32.564 31.700 0.294 0.000 0.838 60 A N 3.933 126.819 122.820 0.111 0.000 1.978 60 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 60 A C 2.204 179.807 177.584 0.031 0.000 1.170 60 A CA 1.620 53.699 52.037 0.071 0.000 0.636 60 A CB -0.997 18.023 19.000 0.034 0.000 0.810 60 A HN 0.595 nan 8.150 nan 0.000 0.448 61 R N -1.455 119.023 120.500 -0.036 0.000 2.198 61 R HA -0.188 4.152 4.340 -0.000 0.000 0.258 61 R C -0.530 175.593 176.300 -0.295 0.000 1.173 61 R CA 1.286 57.264 56.100 -0.203 0.000 0.991 61 R CB -0.362 29.748 30.300 -0.316 0.000 0.879 61 R HN 0.409 nan 8.270 nan 0.000 0.460 62 F N 0.330 120.255 119.950 -0.041 0.000 2.394 62 F HA 0.283 4.810 4.527 -0.000 0.000 0.340 62 F C 0.292 176.054 175.800 -0.062 0.000 1.105 62 F CA -0.234 57.723 58.000 -0.070 0.000 1.124 62 F CB 1.804 40.779 39.000 -0.040 0.000 1.145 62 F HN 0.019 nan 8.300 nan 0.000 0.505 63 S N 0.961 116.703 115.700 0.069 0.000 2.570 63 S HA 0.900 5.370 4.470 -0.000 0.000 0.270 63 S C -0.782 173.803 174.600 -0.026 0.000 1.149 63 S CA -0.886 57.333 58.200 0.032 0.000 0.837 63 S CB 1.626 64.833 63.200 0.012 0.000 1.124 63 S HN 0.937 nan 8.310 nan 0.000 0.465 64 G N 0.115 108.924 108.800 0.016 0.000 2.481 64 G HA2 0.794 4.754 3.960 -0.000 0.000 0.315 64 G HA3 0.794 4.754 3.960 -0.000 0.000 0.315 64 G C -0.602 174.342 174.900 0.073 0.000 1.231 64 G CA -0.316 44.803 45.100 0.033 0.000 0.968 64 G HN 1.729 nan 8.290 nan 0.000 0.482 65 S N -0.231 115.526 115.700 0.096 0.000 2.703 65 S HA 0.665 5.135 4.470 -0.000 0.000 0.273 65 S C -1.376 173.290 174.600 0.110 0.000 1.178 65 S CA -0.912 57.339 58.200 0.086 0.000 0.838 65 S CB 0.843 64.071 63.200 0.046 0.000 1.178 65 S HN 0.601 nan 8.310 nan 0.000 0.494 66 L N 0.954 122.225 121.223 0.079 0.000 2.317 66 L HA 0.640 4.980 4.340 -0.000 0.000 0.281 66 L C -1.046 175.858 176.870 0.056 0.000 1.024 66 L CA -0.778 54.107 54.840 0.075 0.000 0.810 66 L CB 1.373 43.465 42.059 0.054 0.000 1.240 66 L HN 0.598 nan 8.230 nan 0.000 0.427 67 I N 2.483 123.089 120.570 0.059 0.000 2.411 67 I HA 0.402 4.572 4.170 -0.000 0.000 0.284 67 I C 0.990 177.131 176.117 0.041 0.000 1.012 67 I CA -0.276 61.050 61.300 0.043 0.000 1.119 67 I CB 1.415 39.440 38.000 0.041 0.000 1.261 67 I HN 0.864 nan 8.210 nan 0.000 0.448 68 G N 5.435 114.253 108.800 0.030 0.000 2.690 68 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.334 68 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.334 68 G C 0.736 175.653 174.900 0.029 0.000 1.250 68 G CA 0.934 46.050 45.100 0.026 0.000 0.994 68 G HN 0.586 nan 8.290 nan 0.000 0.549 69 D N 1.659 122.077 120.400 0.030 0.000 2.218 69 D HA 0.045 4.685 4.640 -0.000 0.000 0.204 69 D C 1.771 178.095 176.300 0.039 0.000 0.976 69 D CA 1.055 55.073 54.000 0.030 0.000 0.853 69 D CB 0.017 40.834 40.800 0.029 0.000 0.939 69 D HN 0.508 nan 8.370 nan 0.000 0.481 70 R N -0.211 120.322 120.500 0.055 0.000 2.828 70 R HA 0.717 5.057 4.340 -0.000 0.000 0.264 70 R C -0.308 176.056 176.300 0.107 0.000 1.022 70 R CA -0.862 55.285 56.100 0.078 0.000 1.021 70 R CB 1.633 31.989 30.300 0.093 0.000 1.163 70 R HN -0.125 nan 8.270 nan 0.000 0.494 71 A N 0.824 123.731 122.820 0.145 0.000 2.302 71 A HA 0.711 5.031 4.320 -0.000 0.000 0.285 71 A C -0.658 177.156 177.584 0.383 0.000 1.105 71 A CA -0.331 51.852 52.037 0.243 0.000 0.816 71 A CB 0.909 20.044 19.000 0.226 0.000 1.067 71 A HN 0.735 nan 8.150 nan 0.000 0.489 72 A N 0.985 124.037 122.820 0.387 0.000 2.455 72 A HA 0.632 4.952 4.320 -0.000 0.000 0.300 72 A C -1.314 176.239 177.584 -0.052 0.000 1.040 72 A CA -0.422 51.744 52.037 0.215 0.000 0.697 72 A CB 1.215 20.264 19.000 0.081 0.000 1.265 72 A HN 1.465 nan 8.150 nan 0.000 0.407 73 L N 1.788 122.664 121.223 -0.578 0.000 2.305 73 L HA 0.703 5.043 4.340 -0.000 0.000 0.284 73 L C -0.272 176.331 176.870 -0.444 0.000 1.013 73 L CA 0.399 54.735 54.840 -0.841 0.000 0.819 73 L CB 1.734 42.799 42.059 -1.656 0.000 1.227 73 L HN 0.651 nan 8.230 nan 0.000 0.417 74 T N 6.397 120.786 114.554 -0.275 0.000 2.794 74 T HA 0.588 4.938 4.350 -0.000 0.000 0.280 74 T C -0.111 174.457 174.700 -0.221 0.000 0.987 74 T CA -0.138 61.839 62.100 -0.204 0.000 0.993 74 T CB 0.825 69.615 68.868 -0.130 0.000 0.939 74 T HN 0.402 nan 8.240 nan 0.000 0.449 75 I N 3.042 123.452 120.570 -0.266 0.000 2.355 75 I HA 0.248 4.418 4.170 -0.000 0.000 0.288 75 I C 0.178 176.130 176.117 -0.274 0.000 0.999 75 I CA -0.653 60.423 61.300 -0.374 0.000 1.163 75 I CB 1.478 39.209 38.000 -0.450 0.000 1.316 75 I HN 0.508 nan 8.210 nan 0.000 0.454 76 T N 4.752 119.154 114.554 -0.253 0.000 2.891 76 T HA 0.444 4.794 4.350 -0.000 0.000 0.315 76 T C 0.603 175.201 174.700 -0.171 0.000 1.054 76 T CA -0.354 61.644 62.100 -0.170 0.000 0.958 76 T CB 0.602 69.395 68.868 -0.124 0.000 1.008 76 T HN 1.031 nan 8.240 nan 0.000 0.521 77 G N 2.664 111.374 108.800 -0.151 0.000 2.871 77 G HA2 0.102 4.062 3.960 -0.000 0.000 0.262 77 G HA3 0.102 4.062 3.960 -0.000 0.000 0.262 77 G C 0.137 174.945 174.900 -0.152 0.000 1.126 77 G CA -0.638 44.386 45.100 -0.127 0.000 1.130 77 G HN 1.093 nan 8.290 nan 0.000 0.549 78 A N 0.705 123.434 122.820 -0.151 0.000 2.546 78 A HA 0.522 4.842 4.320 -0.000 0.000 0.243 78 A C 0.763 178.286 177.584 -0.101 0.000 1.063 78 A CA 0.730 52.679 52.037 -0.147 0.000 0.757 78 A CB 0.328 19.259 19.000 -0.114 0.000 0.991 78 A HN 0.732 nan 8.150 nan 0.000 0.503 79 Q N 0.372 120.120 119.800 -0.087 0.000 2.241 79 Q HA 0.355 4.695 4.340 -0.000 0.000 0.262 79 Q C 1.367 177.350 176.000 -0.028 0.000 1.014 79 Q CA 0.022 55.795 55.803 -0.051 0.000 0.885 79 Q CB 1.365 30.079 28.738 -0.039 0.000 1.311 79 Q HN 0.916 nan 8.270 nan 0.000 0.461 80 T N -1.985 112.550 114.554 -0.032 0.000 2.803 80 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 80 T C 1.242 175.935 174.700 -0.012 0.000 1.052 80 T CA 1.525 63.604 62.100 -0.035 0.000 1.136 80 T CB -0.109 68.728 68.868 -0.052 0.000 0.864 80 T HN 0.685 nan 8.240 nan 0.000 0.467 81 E N 1.697 121.901 120.200 0.006 0.000 2.472 81 E HA -0.123 4.227 4.350 -0.000 0.000 0.200 81 E C 0.725 177.375 176.600 0.083 0.000 1.046 81 E CA 0.768 57.186 56.400 0.030 0.000 0.871 81 E CB -0.413 29.308 29.700 0.036 0.000 0.806 81 E HN 0.492 nan 8.360 nan 0.000 0.533 82 D N 1.626 122.093 120.400 0.112 0.000 2.349 82 D HA 0.006 4.646 4.640 -0.000 0.000 0.224 82 D C -0.206 176.240 176.300 0.243 0.000 1.029 82 D CA 0.221 54.363 54.000 0.236 0.000 0.879 82 D CB -0.119 40.781 40.800 0.168 0.000 0.906 82 D HN 0.352 nan 8.370 nan 0.000 0.528 83 E N 0.702 120.970 120.200 0.112 0.000 2.406 83 E HA 0.338 4.688 4.350 -0.000 0.000 0.258 83 E C -0.069 176.547 176.600 0.026 0.000 1.043 83 E CA 0.021 56.466 56.400 0.076 0.000 0.929 83 E CB 0.632 30.332 29.700 0.000 0.000 0.969 83 E HN 0.130 nan 8.360 nan 0.000 0.462 84 A N 3.403 126.232 122.820 0.015 0.000 2.490 84 A HA 0.467 4.787 4.320 -0.000 0.000 0.292 84 A C -1.435 176.011 177.584 -0.231 0.000 1.047 84 A CA -0.848 51.068 52.037 -0.203 0.000 0.632 84 A CB 0.782 19.500 19.000 -0.469 0.000 1.323 84 A HN 0.458 nan 8.150 nan 0.000 0.448 85 I N 0.716 121.068 120.570 -0.363 0.000 2.359 85 I HA 0.448 4.618 4.170 -0.000 0.000 0.294 85 I C -1.332 174.436 176.117 -0.582 0.000 0.987 85 I CA -0.372 60.710 61.300 -0.364 0.000 1.225 85 I CB 1.183 38.974 38.000 -0.349 0.000 1.366 85 I HN 0.561 nan 8.210 nan 0.000 0.466 86 Y N 5.632 125.819 120.300 -0.189 0.000 2.328 86 Y HA 0.496 5.046 4.550 0.000 0.000 0.337 86 Y C -0.524 175.354 175.900 -0.036 0.000 0.966 86 Y CA -0.581 57.529 58.100 0.016 0.000 1.136 86 Y CB 1.139 39.699 38.460 0.167 0.000 1.170 86 Y HN 0.296 nan 8.280 nan 0.000 0.470 87 F N 2.674 122.884 119.950 0.434 0.000 2.443 87 F HA 0.555 5.082 4.527 -0.000 0.000 0.335 87 F C 0.272 176.190 175.800 0.197 0.000 1.104 87 F CA -1.297 56.888 58.000 0.308 0.000 1.013 87 F CB 1.016 40.173 39.000 0.261 0.000 1.136 87 F HN 0.548 nan 8.300 nan 0.000 0.470 88 c N 1.355 119.935 118.600 -0.033 0.000 2.358 88 c HA 0.992 5.562 4.570 -0.000 0.000 0.354 88 c C -0.221 173.686 174.090 -0.305 0.000 1.183 88 c CA -0.752 55.163 56.329 -0.690 0.000 2.150 88 c CB 0.541 42.166 42.510 -1.473 0.000 2.361 88 c HN 1.074 nan 8.230 nan 0.000 0.535 89 A N 2.719 125.271 122.820 -0.447 0.000 2.427 89 A HA 0.770 5.090 4.320 -0.000 0.000 0.298 89 A C -1.066 176.252 177.584 -0.442 0.000 1.036 89 A CA -0.508 51.201 52.037 -0.548 0.000 0.701 89 A CB 0.743 19.142 19.000 -1.002 0.000 1.250 89 A HN 0.988 nan 8.150 nan 0.000 0.412 90 L N 1.448 122.456 121.223 -0.359 0.000 2.317 90 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 90 L C -0.772 175.979 176.870 -0.197 0.000 1.024 90 L CA -0.508 54.224 54.840 -0.180 0.000 0.810 90 L CB 1.407 43.407 42.059 -0.098 0.000 1.240 90 L HN 0.809 nan 8.230 nan 0.000 0.427 91 W N 2.620 123.894 121.300 -0.044 0.000 2.251 91 W HA 0.385 5.045 4.660 -0.000 0.000 0.329 91 W C 0.467 176.991 176.519 0.008 0.000 1.234 91 W CA -0.068 57.276 57.345 -0.003 0.000 1.228 91 W CB 0.640 30.159 29.460 0.099 0.000 1.135 91 W HN 0.435 nan 8.180 nan 0.000 0.576 92 N N 1.694 120.536 118.700 0.236 0.000 2.752 92 N HA 0.174 4.914 4.740 -0.000 0.000 0.268 92 N C -0.121 175.435 175.510 0.077 0.000 1.190 92 N CA 0.670 53.801 53.050 0.134 0.000 0.897 92 N CB 1.075 39.620 38.487 0.096 0.000 1.515 92 N HN 0.649 nan 8.380 nan 0.000 0.567 93 S N 4.095 119.818 115.700 0.038 0.000 4.064 93 S HA -0.307 4.163 4.470 -0.000 0.000 0.625 93 S C 0.701 175.215 174.600 -0.142 0.000 2.010 93 S CA 1.627 59.784 58.200 -0.071 0.000 4.186 93 S CB -1.292 61.843 63.200 -0.108 0.000 0.211 93 S HN 0.721 nan 8.310 nan 0.000 0.605 94 N N 2.095 120.518 118.700 -0.461 0.000 2.376 94 N HA 0.209 4.949 4.740 -0.000 0.000 0.177 94 N C 0.558 175.996 175.510 -0.120 0.000 1.024 94 N CA 1.418 54.278 53.050 -0.317 0.000 0.893 94 N CB -0.574 37.699 38.487 -0.357 0.000 0.980 94 N HN 0.824 nan 8.380 nan 0.000 0.439 95 H N -0.718 118.429 119.070 0.129 0.000 2.488 95 H HA 0.493 5.049 4.556 -0.000 0.000 0.347 95 H C -0.580 174.677 175.328 -0.117 0.000 1.174 95 H CA -0.924 55.132 56.048 0.014 0.000 1.307 95 H CB 1.417 31.163 29.762 -0.026 0.000 1.517 95 H HN -0.078 nan 8.280 nan 0.000 0.554 96 L N 1.873 122.943 121.223 -0.256 0.000 2.322 96 L HA 0.467 4.807 4.340 -0.000 0.000 0.281 96 L C -1.307 175.283 176.870 -0.467 0.000 1.014 96 L CA -0.600 53.834 54.840 -0.675 0.000 0.815 96 L CB 1.536 42.860 42.059 -1.225 0.000 1.247 96 L HN 0.509 nan 8.230 nan 0.000 0.421 97 V N 5.350 124.986 119.914 -0.464 0.000 2.483 97 V HA 0.413 4.533 4.120 -0.000 0.000 0.297 97 V C -0.393 175.490 176.094 -0.353 0.000 1.027 97 V CA -0.556 61.572 62.300 -0.288 0.000 0.855 97 V CB 1.276 33.015 31.823 -0.139 0.000 0.995 97 V HN 0.486 nan 8.190 nan 0.000 0.424 98 F N 2.461 122.302 119.950 -0.182 0.000 2.389 98 F HA 0.635 5.162 4.527 -0.000 0.000 0.337 98 F C 1.308 177.065 175.800 -0.073 0.000 1.112 98 F CA 0.407 58.312 58.000 -0.160 0.000 1.192 98 F CB 1.062 39.926 39.000 -0.226 0.000 1.185 98 F HN 0.596 nan 8.300 nan 0.000 0.552 99 G N 0.648 109.566 108.800 0.197 0.000 2.621 99 G HA2 0.376 4.336 3.960 -0.000 0.000 0.271 99 G HA3 0.376 4.336 3.960 -0.000 0.000 0.271 99 G C 0.978 176.059 174.900 0.303 0.000 1.236 99 G CA -0.284 44.926 45.100 0.182 0.000 0.958 99 G HN 0.897 nan 8.290 nan 0.000 0.512 100 G N -1.602 107.346 108.800 0.247 0.000 2.712 100 G HA2 0.478 4.438 3.960 -0.000 0.000 0.212 100 G HA3 0.478 4.438 3.960 -0.000 0.000 0.212 100 G C 0.948 176.067 174.900 0.365 0.000 1.142 100 G CA 0.943 46.205 45.100 0.269 0.000 0.789 100 G HN 1.965 nan 8.290 nan 0.000 0.535 101 G N -1.702 107.268 108.800 0.283 0.000 2.675 101 G HA2 0.149 4.109 3.960 -0.000 0.000 0.686 101 G HA3 0.149 4.109 3.960 -0.000 0.000 0.686 101 G C -0.613 174.252 174.900 -0.058 0.000 1.215 101 G CA -0.379 44.623 45.100 -0.164 0.000 0.777 101 G HN 0.592 nan 8.290 nan 0.000 0.638 102 T N 2.538 117.050 114.554 -0.069 0.000 2.847 102 T HA 0.481 4.831 4.350 -0.000 0.000 0.291 102 T C 0.261 174.995 174.700 0.058 0.000 0.998 102 T CA -0.717 61.416 62.100 0.056 0.000 0.967 102 T CB 1.226 70.186 68.868 0.154 0.000 0.954 102 T HN 0.629 nan 8.240 nan 0.000 0.441 103 K N 2.518 122.948 120.400 0.049 0.000 2.383 103 K HA 0.291 4.611 4.320 -0.000 0.000 0.286 103 K C -0.489 176.189 176.600 0.129 0.000 1.051 103 K CA -0.655 55.676 56.287 0.074 0.000 0.974 103 K CB 0.617 33.158 32.500 0.067 0.000 0.968 103 K HN 0.273 nan 8.250 nan 0.000 0.475 104 L N 3.566 124.900 121.223 0.186 0.000 2.262 104 L HA 0.173 4.513 4.340 -0.000 0.000 0.288 104 L C -0.308 176.650 176.870 0.147 0.000 1.035 104 L CA 0.068 55.016 54.840 0.179 0.000 0.820 104 L CB 0.961 43.175 42.059 0.259 0.000 1.204 104 L HN 0.562 nan 8.230 nan 0.000 0.424 105 E N 5.293 125.575 120.200 0.137 0.000 2.174 105 E HA 0.287 4.637 4.350 -0.000 0.000 0.282 105 E C -0.986 175.682 176.600 0.113 0.000 0.992 105 E CA -0.803 55.694 56.400 0.160 0.000 0.803 105 E CB 0.995 30.839 29.700 0.240 0.000 1.090 105 E HN 0.494 nan 8.360 nan 0.000 0.396 106 I N 4.526 125.132 120.570 0.060 0.000 2.342 106 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 106 I C 0.598 176.671 176.117 -0.072 0.000 1.010 106 I CA -0.281 61.014 61.300 -0.008 0.000 1.308 106 I CB 1.021 38.993 38.000 -0.047 0.000 1.400 106 I HN 0.524 nan 8.210 nan 0.000 0.488 107 K N 6.595 126.956 120.400 -0.064 0.000 2.237 107 K HA 0.433 4.753 4.320 -0.000 0.000 0.270 107 K C -0.222 176.195 176.600 -0.305 0.000 1.015 107 K CA -0.303 55.901 56.287 -0.138 0.000 0.949 107 K CB 0.982 33.488 32.500 0.010 0.000 0.976 107 K HN 0.726 nan 8.250 nan 0.000 0.472 108 R N -0.510 119.666 120.500 -0.540 0.000 2.781 108 R HA 0.270 4.610 4.340 -0.000 0.000 0.268 108 R C -1.127 175.045 176.300 -0.214 0.000 1.047 108 R CA -0.937 54.940 56.100 -0.372 0.000 0.925 108 R CB -0.001 30.050 30.300 -0.415 0.000 1.246 108 R HN 0.565 nan 8.270 nan 0.000 0.456 109 T N -0.908 113.599 114.554 -0.077 0.000 2.926 109 T HA 0.319 4.669 4.350 -0.000 0.000 0.307 109 T C 0.869 175.658 174.700 0.148 0.000 1.059 109 T CA -0.397 61.727 62.100 0.040 0.000 1.122 109 T CB 0.698 69.583 68.868 0.029 0.000 0.972 109 T HN 0.947 nan 8.240 nan 0.000 0.545 110 V N 0.029 120.073 119.914 0.217 0.000 2.673 110 V HA 0.562 4.682 4.120 -0.000 0.000 0.303 110 V C 0.208 176.456 176.094 0.256 0.000 1.046 110 V CA -0.484 62.001 62.300 0.309 0.000 1.126 110 V CB -0.741 31.216 31.823 0.224 0.000 0.934 110 V HN 1.345 nan 8.190 nan 0.000 0.487 111 A N 4.756 127.774 122.820 0.329 0.000 2.343 111 A HA 0.904 5.224 4.320 -0.000 0.000 0.308 111 A C 0.178 177.892 177.584 0.217 0.000 1.092 111 A CA -0.300 51.873 52.037 0.227 0.000 0.751 111 A CB 1.226 20.341 19.000 0.190 0.000 1.203 111 A HN 2.227 nan 8.150 nan 0.000 0.452 112 A N 4.032 126.930 122.820 0.130 0.000 2.407 112 A HA 0.685 5.005 4.320 -0.000 0.000 0.248 112 A C -2.229 175.341 177.584 -0.023 0.000 1.082 112 A CA -1.222 50.831 52.037 0.026 0.000 0.785 112 A CB -0.320 18.703 19.000 0.040 0.000 1.020 112 A HN 0.612 nan 8.150 nan 0.000 0.489 113 P HA 0.189 nan 4.420 nan 0.000 0.275 113 P C -0.411 176.863 177.300 -0.044 0.000 1.228 113 P CA -0.145 62.937 63.100 -0.030 0.000 0.786 113 P CB 0.908 32.483 31.700 -0.210 0.000 0.927 114 S N 0.842 116.553 115.700 0.018 0.000 2.565 114 S HA 0.332 4.802 4.470 -0.000 0.000 0.274 114 S C 0.152 174.654 174.600 -0.164 0.000 1.309 114 S CA -0.453 57.691 58.200 -0.093 0.000 1.043 114 S CB 0.382 63.615 63.200 0.055 0.000 0.939 114 S HN 0.225 nan 8.310 nan 0.000 0.504 115 V N 4.002 123.648 119.914 -0.446 0.000 2.604 115 V HA 0.630 4.750 4.120 -0.000 0.000 0.305 115 V C -1.044 174.627 176.094 -0.705 0.000 1.043 115 V CA -0.647 61.436 62.300 -0.362 0.000 0.888 115 V CB 1.109 32.783 31.823 -0.248 0.000 0.995 115 V HN 0.777 nan 8.190 nan 0.000 0.429 116 F N 3.806 123.703 119.950 -0.088 0.000 2.588 116 F HA 0.686 5.213 4.527 0.000 0.000 0.310 116 F C -0.307 175.341 175.800 -0.253 0.000 1.082 116 F CA -0.626 57.243 58.000 -0.217 0.000 0.929 116 F CB 2.055 40.883 39.000 -0.287 0.000 1.254 116 F HN 0.326 nan 8.300 nan 0.000 0.455 117 I N 2.359 122.835 120.570 -0.158 0.000 2.509 117 I HA 0.572 4.742 4.170 -0.000 0.000 0.293 117 I C -1.706 174.246 176.117 -0.274 0.000 1.020 117 I CA -0.661 60.624 61.300 -0.026 0.000 1.088 117 I CB 1.302 39.422 38.000 0.200 0.000 1.267 117 I HN 0.436 nan 8.210 nan 0.000 0.430 118 F N 8.001 128.067 119.950 0.195 0.000 2.449 118 F HA 0.548 5.075 4.527 -0.000 0.000 0.342 118 F C -2.144 173.594 175.800 -0.103 0.000 1.127 118 F CA -2.219 55.793 58.000 0.019 0.000 0.975 118 F CB 1.275 40.289 39.000 0.023 0.000 1.146 118 F HN 0.250 nan 8.300 nan 0.000 0.444 119 P HA 0.197 nan 4.420 nan 0.000 0.276 119 P C -2.625 174.546 177.300 -0.216 0.000 1.244 119 P CA -1.538 61.223 63.100 -0.564 0.000 0.801 119 P CB 0.128 31.166 31.700 -1.104 0.000 1.006 120 P HA 0.007 nan 4.420 nan 0.000 0.269 120 P C 0.111 177.310 177.300 -0.168 0.000 1.209 120 P CA 0.191 63.149 63.100 -0.236 0.000 0.776 120 P CB 0.166 31.606 31.700 -0.434 0.000 0.876 121 S N 0.710 116.336 115.700 -0.124 0.000 2.585 121 S HA 0.087 4.557 4.470 -0.000 0.000 0.273 121 S C 0.884 175.441 174.600 -0.073 0.000 1.339 121 S CA -0.458 57.691 58.200 -0.085 0.000 1.028 121 S CB 0.400 63.556 63.200 -0.074 0.000 0.906 121 S HN 0.349 nan 8.310 nan 0.000 0.528 122 D N 1.323 121.697 120.400 -0.042 0.000 2.182 122 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 122 D C 1.710 177.993 176.300 -0.028 0.000 0.986 122 D CA 1.410 55.396 54.000 -0.023 0.000 0.847 122 D CB -0.136 40.660 40.800 -0.007 0.000 0.942 122 D HN 0.789 nan 8.370 nan 0.000 0.467 123 E N 0.384 120.562 120.200 -0.036 0.000 2.072 123 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 123 E C 2.067 178.641 176.600 -0.043 0.000 0.985 123 E CA 0.568 56.947 56.400 -0.035 0.000 0.801 123 E CB -0.068 29.609 29.700 -0.037 0.000 0.750 123 E HN 0.317 nan 8.360 nan 0.000 0.452 124 Q N 0.820 120.583 119.800 -0.061 0.000 2.079 124 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 124 Q C 2.255 178.214 176.000 -0.067 0.000 0.974 124 Q CA 0.880 56.641 55.803 -0.070 0.000 0.840 124 Q CB 0.018 28.697 28.738 -0.098 0.000 0.898 124 Q HN 0.268 nan 8.270 nan 0.000 0.430 125 L N 0.590 121.771 121.223 -0.070 0.000 2.079 125 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 125 L C 2.445 179.305 176.870 -0.017 0.000 1.081 125 L CA 1.332 56.145 54.840 -0.046 0.000 0.752 125 L CB -0.350 41.696 42.059 -0.022 0.000 0.896 125 L HN 0.145 nan 8.230 nan 0.000 0.433 126 K N -0.148 120.242 120.400 -0.016 0.000 2.160 126 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 126 K C 2.225 178.819 176.600 -0.011 0.000 1.047 126 K CA 1.769 58.050 56.287 -0.009 0.000 0.930 126 K CB -0.199 32.295 32.500 -0.011 0.000 0.720 126 K HN 0.429 nan 8.250 nan 0.000 0.450 127 S N -1.243 114.445 115.700 -0.019 0.000 2.527 127 S HA 0.077 4.547 4.470 -0.000 0.000 0.222 127 S C 1.368 175.959 174.600 -0.015 0.000 0.985 127 S CA 0.642 58.831 58.200 -0.018 0.000 0.921 127 S CB 0.524 63.709 63.200 -0.025 0.000 0.772 127 S HN 0.447 nan 8.310 nan 0.000 0.529 128 G N 0.504 109.297 108.800 -0.013 0.000 2.201 128 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.212 128 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.212 128 G C 0.214 175.108 174.900 -0.010 0.000 0.994 128 G CA 0.205 45.302 45.100 -0.004 0.000 0.644 128 G HN 1.279 nan 8.290 nan 0.000 0.508 129 T N -2.191 112.344 114.554 -0.032 0.000 2.907 129 T HA 0.924 5.274 4.350 -0.000 0.000 0.290 129 T C -0.422 174.217 174.700 -0.102 0.000 1.066 129 T CA 0.141 62.212 62.100 -0.048 0.000 1.012 129 T CB 2.436 71.276 68.868 -0.045 0.000 1.184 129 T HN 1.867 nan 8.240 nan 0.000 0.522 130 A N 1.043 123.779 122.820 -0.142 0.000 2.402 130 A HA 0.701 5.021 4.320 -0.000 0.000 0.291 130 A C -0.425 177.016 177.584 -0.239 0.000 1.051 130 A CA -0.773 51.093 52.037 -0.286 0.000 0.716 130 A CB 1.380 20.072 19.000 -0.513 0.000 1.223 130 A HN 0.757 nan 8.150 nan 0.000 0.425 131 S N 0.975 116.544 115.700 -0.218 0.000 2.449 131 S HA 0.594 5.064 4.470 -0.000 0.000 0.310 131 S C -0.283 174.230 174.600 -0.144 0.000 1.096 131 S CA -0.490 57.614 58.200 -0.160 0.000 1.095 131 S CB 1.446 64.584 63.200 -0.104 0.000 1.007 131 S HN 0.648 nan 8.310 nan 0.000 0.474 132 V N 3.933 123.770 119.914 -0.129 0.000 2.398 132 V HA 0.486 4.606 4.120 -0.000 0.000 0.286 132 V C -0.237 175.953 176.094 0.161 0.000 1.026 132 V CA -0.652 61.665 62.300 0.029 0.000 0.868 132 V CB 1.492 33.336 31.823 0.035 0.000 0.982 132 V HN 0.655 nan 8.190 nan 0.000 0.443 133 V N 3.869 124.007 119.914 0.373 0.000 2.513 133 V HA 0.440 4.560 4.120 -0.000 0.000 0.299 133 V C -0.158 176.328 176.094 0.653 0.000 1.035 133 V CA -0.488 62.099 62.300 0.478 0.000 0.889 133 V CB 1.824 33.837 31.823 0.316 0.000 0.988 133 V HN 1.017 nan 8.190 nan 0.000 0.440 134 c N 6.702 125.660 118.600 0.597 0.000 2.379 134 c HA 0.826 5.396 4.570 -0.000 0.000 0.323 134 c C -0.635 173.631 174.090 0.293 0.000 1.262 134 c CA -0.585 55.938 56.329 0.324 0.000 1.581 134 c CB 0.540 43.014 42.510 -0.060 0.000 2.221 134 c HN 0.849 nan 8.230 nan 0.000 0.497 135 L N 6.530 127.936 121.223 0.304 0.000 2.341 135 L HA 0.811 5.151 4.340 -0.000 0.000 0.278 135 L C -1.413 175.616 176.870 0.266 0.000 1.005 135 L CA -0.199 54.836 54.840 0.324 0.000 0.818 135 L CB 1.497 43.820 42.059 0.439 0.000 1.259 135 L HN 0.580 nan 8.230 nan 0.000 0.418 136 L N 4.983 126.347 121.223 0.236 0.000 2.316 136 L HA 0.545 4.885 4.340 -0.000 0.000 0.280 136 L C -0.555 176.541 176.870 0.377 0.000 1.006 136 L CA -0.125 54.844 54.840 0.214 0.000 0.836 136 L CB 1.150 43.255 42.059 0.077 0.000 1.221 136 L HN 0.663 nan 8.230 nan 0.000 0.418 137 N N 2.542 121.450 118.700 0.346 0.000 2.342 137 N HA 0.395 5.135 4.740 -0.000 0.000 0.293 137 N C -0.654 175.011 175.510 0.258 0.000 1.026 137 N CA -0.462 52.766 53.050 0.296 0.000 0.857 137 N CB 0.858 39.525 38.487 0.300 0.000 1.256 137 N HN 0.536 nan 8.380 nan 0.000 0.484 138 N N 1.435 120.217 118.700 0.138 0.000 2.681 138 N HA -0.224 4.516 4.740 -0.000 0.000 0.259 138 N C -1.406 174.174 175.510 0.116 0.000 1.066 138 N CA 0.482 53.565 53.050 0.055 0.000 0.717 138 N CB -1.395 37.131 38.487 0.065 0.000 0.885 138 N HN 0.418 nan 8.380 nan 0.000 0.547 139 F N -1.070 118.920 119.950 0.066 0.000 2.538 139 F HA 0.834 5.361 4.527 -0.000 0.000 0.325 139 F C -0.524 175.437 175.800 0.268 0.000 1.066 139 F CA -1.358 56.657 58.000 0.025 0.000 0.946 139 F CB 1.195 40.021 39.000 -0.290 0.000 1.199 139 F HN 0.030 nan 8.300 nan 0.000 0.473 140 Y N 3.001 123.538 120.300 0.394 0.000 2.482 140 Y HA 0.541 5.091 4.550 -0.000 0.000 0.334 140 Y C -2.929 173.269 175.900 0.495 0.000 1.091 140 Y CA -2.257 56.095 58.100 0.421 0.000 1.027 140 Y CB 2.542 41.134 38.460 0.220 0.000 1.306 140 Y HN 0.542 nan 8.280 nan 0.000 0.446 141 P HA 0.241 nan 4.420 nan 0.000 0.297 141 P C -0.003 177.293 177.300 -0.006 0.000 1.303 141 P CA -0.067 62.567 63.100 -0.777 0.000 0.753 141 P CB 1.268 32.579 31.700 -0.647 0.000 1.281 142 R N -0.670 119.683 120.500 -0.245 0.000 2.153 142 R HA -0.010 4.330 4.340 -0.000 0.000 0.218 142 R C 0.494 176.859 176.300 0.108 0.000 1.072 142 R CA 0.642 56.623 56.100 -0.198 0.000 0.990 142 R CB -0.079 29.770 30.300 -0.753 0.000 0.889 142 R HN 0.532 nan 8.270 nan 0.000 0.452 143 E N 0.382 120.568 120.200 -0.022 0.000 2.415 143 E HA 0.201 4.551 4.350 -0.000 0.000 0.263 143 E C -0.978 175.622 176.600 0.000 0.000 0.995 143 E CA 0.180 56.557 56.400 -0.038 0.000 0.915 143 E CB 1.156 30.795 29.700 -0.102 0.000 0.951 143 E HN 0.282 nan 8.360 nan 0.000 0.449 144 A N 3.811 126.615 122.820 -0.027 0.000 2.532 144 A HA 0.347 4.667 4.320 -0.000 0.000 0.296 144 A C -1.003 176.527 177.584 -0.091 0.000 1.058 144 A CA -0.794 51.188 52.037 -0.092 0.000 0.729 144 A CB 1.354 20.169 19.000 -0.309 0.000 1.285 144 A HN 0.468 nan 8.150 nan 0.000 0.396 145 K N 1.357 121.698 120.400 -0.098 0.000 2.159 145 K HA 0.675 4.995 4.320 -0.000 0.000 0.266 145 K C -1.202 175.328 176.600 -0.116 0.000 0.975 145 K CA -0.469 55.768 56.287 -0.083 0.000 0.865 145 K CB 1.813 34.271 32.500 -0.070 0.000 1.087 145 K HN 0.476 nan 8.250 nan 0.000 0.446 146 V N 4.057 123.908 119.914 -0.105 0.000 2.487 146 V HA 0.295 4.415 4.120 -0.000 0.000 0.298 146 V C -0.762 175.240 176.094 -0.153 0.000 1.028 146 V CA -0.807 61.388 62.300 -0.176 0.000 0.860 146 V CB 1.705 33.420 31.823 -0.179 0.000 0.991 146 V HN 0.762 nan 8.190 nan 0.000 0.427 147 Q N 3.217 122.892 119.800 -0.208 0.000 2.330 147 Q HA 0.438 4.778 4.340 -0.000 0.000 0.269 147 Q C -1.603 174.290 176.000 -0.178 0.000 1.022 147 Q CA -0.433 55.302 55.803 -0.112 0.000 0.796 147 Q CB 2.717 31.416 28.738 -0.064 0.000 1.271 147 Q HN 0.718 nan 8.270 nan 0.000 0.450 148 W N 2.402 123.703 121.300 0.003 0.000 2.417 148 W HA 0.422 5.082 4.660 -0.000 0.000 0.317 148 W C -0.010 176.494 176.519 -0.024 0.000 1.121 148 W CA -0.395 56.955 57.345 0.010 0.000 1.208 148 W CB 1.193 30.674 29.460 0.036 0.000 1.253 148 W HN 0.199 nan 8.180 nan 0.000 0.533 149 K N 2.467 123.006 120.400 0.231 0.000 2.427 149 K HA 0.605 4.925 4.320 -0.000 0.000 0.252 149 K C -1.452 175.133 176.600 -0.025 0.000 0.931 149 K CA -1.068 55.255 56.287 0.061 0.000 0.793 149 K CB 2.587 35.080 32.500 -0.012 0.000 1.211 149 K HN 0.128 nan 8.250 nan 0.000 0.426 150 V N 2.670 122.487 119.914 -0.163 0.000 2.409 150 V HA 0.105 4.225 4.120 -0.000 0.000 0.291 150 V C -0.374 175.477 176.094 -0.404 0.000 1.020 150 V CA -0.682 61.366 62.300 -0.420 0.000 0.848 150 V CB 1.314 32.838 31.823 -0.498 0.000 0.990 150 V HN 0.845 nan 8.190 nan 0.000 0.430 151 D N 4.368 124.538 120.400 -0.384 0.000 2.702 151 D HA -0.224 4.416 4.640 -0.000 0.000 0.233 151 D C 1.047 177.253 176.300 -0.156 0.000 1.164 151 D CA 1.290 55.155 54.000 -0.225 0.000 0.638 151 D CB -0.852 39.856 40.800 -0.153 0.000 1.041 151 D HN 0.861 nan 8.370 nan 0.000 0.422 152 N N -2.893 115.722 118.700 -0.141 0.000 2.936 152 N HA -0.233 4.507 4.740 -0.000 0.000 0.236 152 N C 0.016 175.477 175.510 -0.081 0.000 0.930 152 N CA 1.306 54.300 53.050 -0.093 0.000 0.966 152 N CB -0.996 37.448 38.487 -0.071 0.000 1.090 152 N HN 0.532 nan 8.380 nan 0.000 0.592 153 A N 0.901 123.656 122.820 -0.107 0.000 2.289 153 A HA 0.534 4.854 4.320 -0.000 0.000 0.298 153 A C 0.339 177.889 177.584 -0.057 0.000 1.208 153 A CA -0.415 51.571 52.037 -0.084 0.000 0.845 153 A CB 0.823 19.755 19.000 -0.112 0.000 1.125 153 A HN 0.226 nan 8.150 nan 0.000 0.517 154 L N 2.459 123.666 121.223 -0.027 0.000 2.462 154 L HA 0.149 4.489 4.340 -0.000 0.000 0.272 154 L C 0.219 177.101 176.870 0.019 0.000 1.166 154 L CA 0.728 55.571 54.840 0.005 0.000 0.880 154 L CB 0.255 42.317 42.059 0.004 0.000 1.142 154 L HN 0.676 nan 8.230 nan 0.000 0.473 155 Q N 2.914 122.754 119.800 0.066 0.000 2.260 155 Q HA 0.437 4.777 4.340 -0.000 0.000 0.242 155 Q C -0.654 175.388 176.000 0.071 0.000 0.932 155 Q CA -0.199 55.642 55.803 0.064 0.000 0.891 155 Q CB 1.642 30.440 28.738 0.100 0.000 1.222 155 Q HN 0.683 nan 8.270 nan 0.000 0.453 156 S N -0.837 114.889 115.700 0.043 0.000 2.575 156 S HA 0.529 4.999 4.470 -0.000 0.000 0.278 156 S C 0.132 174.750 174.600 0.030 0.000 1.139 156 S CA 0.232 58.457 58.200 0.042 0.000 0.954 156 S CB 0.975 64.192 63.200 0.028 0.000 1.054 156 S HN 0.852 nan 8.310 nan 0.000 0.483 157 G N 3.604 112.426 108.800 0.036 0.000 2.258 157 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.274 157 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.274 157 G C 0.016 174.923 174.900 0.011 0.000 1.021 157 G CA 0.742 45.858 45.100 0.026 0.000 0.798 157 G HN 1.047 nan 8.290 nan 0.000 0.507 158 N N -0.818 117.881 118.700 -0.002 0.000 2.451 158 N HA 0.348 5.088 4.740 -0.000 0.000 0.271 158 N C 0.002 175.465 175.510 -0.078 0.000 1.410 158 N CA 0.403 53.432 53.050 -0.034 0.000 0.884 158 N CB 0.225 38.687 38.487 -0.042 0.000 1.332 158 N HN 0.858 nan 8.380 nan 0.000 0.498 159 S N -1.096 114.585 115.700 -0.032 0.000 2.569 159 S HA 0.667 5.137 4.470 -0.000 0.000 0.280 159 S C -0.897 173.738 174.600 0.058 0.000 1.111 159 S CA -0.607 57.579 58.200 -0.024 0.000 0.887 159 S CB 2.609 65.829 63.200 0.033 0.000 1.095 159 S HN 0.154 nan 8.310 nan 0.000 0.476 160 Q N 0.202 120.049 119.800 0.079 0.000 2.484 160 Q HA 0.640 4.980 4.340 -0.000 0.000 0.285 160 Q C -1.466 174.614 176.000 0.134 0.000 1.097 160 Q CA -0.767 55.090 55.803 0.091 0.000 0.802 160 Q CB 2.595 31.367 28.738 0.056 0.000 1.444 160 Q HN 0.836 nan 8.270 nan 0.000 0.429 161 E N 0.064 120.333 120.200 0.116 0.000 2.383 161 E HA 0.623 4.973 4.350 -0.000 0.000 0.275 161 E C -1.895 174.767 176.600 0.103 0.000 0.918 161 E CA -0.372 56.106 56.400 0.130 0.000 0.764 161 E CB 2.347 32.122 29.700 0.125 0.000 1.252 161 E HN 0.361 nan 8.360 nan 0.000 0.449 162 S N 1.771 117.538 115.700 0.111 0.000 2.543 162 S HA 0.475 4.945 4.470 -0.000 0.000 0.273 162 S C -2.046 172.622 174.600 0.112 0.000 1.152 162 S CA -0.606 57.652 58.200 0.096 0.000 0.910 162 S CB 1.684 64.934 63.200 0.083 0.000 1.105 162 S HN 0.335 nan 8.310 nan 0.000 0.465 163 V N 4.568 124.544 119.914 0.103 0.000 2.735 163 V HA 0.842 4.962 4.120 -0.000 0.000 0.310 163 V C 0.251 176.409 176.094 0.107 0.000 1.061 163 V CA 0.018 62.391 62.300 0.122 0.000 0.913 163 V CB 1.935 33.830 31.823 0.120 0.000 1.005 163 V HN 1.136 nan 8.190 nan 0.000 0.428 164 T N 3.154 117.774 114.554 0.109 0.000 2.788 164 T HA 0.459 4.809 4.350 -0.000 0.000 0.287 164 T C 0.138 174.912 174.700 0.123 0.000 1.007 164 T CA -0.517 61.629 62.100 0.076 0.000 1.005 164 T CB 0.688 69.572 68.868 0.028 0.000 1.012 164 T HN 0.787 nan 8.240 nan 0.000 0.530 165 E N 0.487 120.720 120.200 0.055 0.000 2.371 165 E HA 0.071 4.421 4.350 -0.000 0.000 0.257 165 E C 0.124 176.678 176.600 -0.076 0.000 1.134 165 E CA -0.475 55.959 56.400 0.055 0.000 0.919 165 E CB 0.573 30.273 29.700 -0.000 0.000 1.025 165 E HN 0.653 nan 8.360 nan 0.000 0.438 166 Q N 1.781 121.472 119.800 -0.182 0.000 2.300 166 Q HA -0.091 4.249 4.340 -0.000 0.000 0.280 166 Q C -0.259 175.565 176.000 -0.293 0.000 1.033 166 Q CA 0.120 55.600 55.803 -0.538 0.000 0.903 166 Q CB 0.543 28.995 28.738 -0.476 0.000 1.195 166 Q HN 0.370 nan 8.270 nan 0.000 0.386 167 D N 1.826 122.046 120.400 -0.300 0.000 2.425 167 D HA -0.055 4.585 4.640 -0.000 0.000 0.247 167 D C 0.652 176.863 176.300 -0.148 0.000 1.147 167 D CA 0.294 54.186 54.000 -0.180 0.000 0.879 167 D CB 1.051 41.755 40.800 -0.159 0.000 1.179 167 D HN 0.701 nan 8.370 nan 0.000 0.456 168 S N 3.209 118.846 115.700 -0.105 0.000 2.555 168 S HA -0.056 4.414 4.470 -0.000 0.000 0.230 168 S C 1.274 175.832 174.600 -0.071 0.000 0.978 168 S CA 0.601 58.753 58.200 -0.080 0.000 0.934 168 S CB 0.288 63.453 63.200 -0.058 0.000 0.766 168 S HN 0.476 nan 8.310 nan 0.000 0.533 169 K N 0.962 121.316 120.400 -0.076 0.000 2.266 169 K HA 0.098 4.418 4.320 -0.000 0.000 0.209 169 K C 1.206 177.762 176.600 -0.073 0.000 1.065 169 K CA 0.941 57.190 56.287 -0.063 0.000 0.946 169 K CB 0.034 32.503 32.500 -0.051 0.000 1.069 169 K HN 0.454 nan 8.250 nan 0.000 0.472 170 D N -0.564 119.786 120.400 -0.083 0.000 2.349 170 D HA 0.052 4.692 4.640 -0.000 0.000 0.214 170 D C -0.137 176.089 176.300 -0.124 0.000 1.063 170 D CA 0.151 54.100 54.000 -0.085 0.000 0.847 170 D CB 0.513 41.276 40.800 -0.060 0.000 0.933 170 D HN -0.052 nan 8.370 nan 0.000 0.513 171 S N -1.024 114.581 115.700 -0.158 0.000 3.476 171 S HA -0.178 4.292 4.470 -0.000 0.000 0.309 171 S C 0.505 174.952 174.600 -0.255 0.000 1.222 171 S CA 1.042 59.110 58.200 -0.220 0.000 0.922 171 S CB -2.593 60.461 63.200 -0.242 0.000 1.023 171 S HN 0.842 nan 8.310 nan 0.000 0.591 172 T N -1.190 113.222 114.554 -0.236 0.000 2.936 172 T HA 0.754 5.104 4.350 -0.000 0.000 0.282 172 T C -0.300 174.119 174.700 -0.467 0.000 1.003 172 T CA -0.646 61.326 62.100 -0.214 0.000 1.005 172 T CB 1.064 69.872 68.868 -0.099 0.000 1.097 172 T HN 0.165 nan 8.240 nan 0.000 0.532 173 Y N -0.509 119.565 120.300 -0.377 0.000 2.528 173 Y HA 0.658 5.208 4.550 0.000 0.000 0.335 173 Y C 0.630 176.108 175.900 -0.704 0.000 1.093 173 Y CA -0.827 56.947 58.100 -0.544 0.000 1.134 173 Y CB 2.419 40.461 38.460 -0.698 0.000 1.253 173 Y HN 0.730 nan 8.280 nan 0.000 0.478 174 S N 1.809 117.406 115.700 -0.171 0.000 2.570 174 S HA 0.720 5.190 4.470 -0.000 0.000 0.286 174 S C -1.700 173.018 174.600 0.197 0.000 1.099 174 S CA -0.776 57.445 58.200 0.034 0.000 0.913 174 S CB 1.761 65.001 63.200 0.068 0.000 1.085 174 S HN 0.568 nan 8.310 nan 0.000 0.480 175 L N 1.665 123.099 121.223 0.351 0.000 2.422 175 L HA 0.802 5.142 4.340 -0.000 0.000 0.264 175 L C -0.934 176.073 176.870 0.228 0.000 0.984 175 L CA -0.140 54.879 54.840 0.298 0.000 0.819 175 L CB 2.092 44.375 42.059 0.373 0.000 1.330 175 L HN 0.667 nan 8.230 nan 0.000 0.410 176 S N 2.438 118.251 115.700 0.187 0.000 2.532 176 S HA 0.722 5.192 4.470 -0.000 0.000 0.299 176 S C -1.205 173.516 174.600 0.202 0.000 1.105 176 S CA -0.373 57.941 58.200 0.189 0.000 1.018 176 S CB 1.716 65.005 63.200 0.148 0.000 1.021 176 S HN 0.691 nan 8.310 nan 0.000 0.483 177 S N 2.859 118.720 115.700 0.268 0.000 2.538 177 S HA 0.735 5.205 4.470 -0.000 0.000 0.288 177 S C -1.105 173.775 174.600 0.467 0.000 1.108 177 S CA -0.380 58.036 58.200 0.360 0.000 0.971 177 S CB 1.540 64.987 63.200 0.412 0.000 1.041 177 S HN 0.740 nan 8.310 nan 0.000 0.483 178 T N 4.504 119.234 114.554 0.293 0.000 2.812 178 T HA 0.490 4.840 4.350 -0.000 0.000 0.282 178 T C -1.000 173.612 174.700 -0.146 0.000 0.990 178 T CA -0.392 61.773 62.100 0.109 0.000 0.960 178 T CB 1.131 70.026 68.868 0.045 0.000 0.948 178 T HN 0.538 nan 8.240 nan 0.000 0.438 179 L N 3.798 124.707 121.223 -0.525 0.000 2.282 179 L HA 0.600 4.940 4.340 -0.000 0.000 0.288 179 L C -0.286 176.373 176.870 -0.352 0.000 1.033 179 L CA 0.164 54.573 54.840 -0.719 0.000 0.807 179 L CB 1.177 42.366 42.059 -1.451 0.000 1.209 179 L HN 0.594 nan 8.230 nan 0.000 0.423 180 T N 6.834 121.258 114.554 -0.218 0.000 2.779 180 T HA 0.704 5.054 4.350 -0.000 0.000 0.280 180 T C -0.503 174.149 174.700 -0.080 0.000 0.987 180 T CA -0.378 61.645 62.100 -0.128 0.000 0.966 180 T CB 0.739 69.556 68.868 -0.085 0.000 0.933 180 T HN 0.549 nan 8.240 nan 0.000 0.442 181 L N 0.458 121.655 121.223 -0.043 0.000 2.341 181 L HA 0.832 5.172 4.340 -0.000 0.000 0.254 181 L C 0.340 177.227 176.870 0.029 0.000 1.040 181 L CA -1.451 53.403 54.840 0.024 0.000 0.837 181 L CB 1.533 43.658 42.059 0.109 0.000 1.425 181 L HN 0.565 nan 8.230 nan 0.000 0.414 182 S N -0.863 114.870 115.700 0.055 0.000 2.593 182 S HA 0.166 4.636 4.470 -0.000 0.000 0.269 182 S C 0.789 175.444 174.600 0.091 0.000 1.334 182 S CA -0.313 57.917 58.200 0.050 0.000 1.015 182 S CB 1.289 64.518 63.200 0.048 0.000 0.912 182 S HN 0.862 nan 8.310 nan 0.000 0.541 183 K N 1.147 121.588 120.400 0.068 0.000 2.032 183 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 183 K C 2.274 178.963 176.600 0.148 0.000 1.048 183 K CA 1.464 57.818 56.287 0.112 0.000 0.927 183 K CB -0.931 31.608 32.500 0.065 0.000 0.712 183 K HN 0.798 nan 8.250 nan 0.000 0.441 184 A N 1.573 124.448 122.820 0.092 0.000 1.883 184 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 184 A C 1.717 179.347 177.584 0.077 0.000 1.186 184 A CA 2.203 54.281 52.037 0.068 0.000 0.624 184 A CB -0.643 18.382 19.000 0.041 0.000 0.822 184 A HN 0.408 nan 8.150 nan 0.000 0.444 185 D N -2.076 118.391 120.400 0.111 0.000 2.144 185 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 185 D C 1.635 178.080 176.300 0.241 0.000 0.978 185 D CA 1.247 55.334 54.000 0.143 0.000 0.833 185 D CB -0.414 40.488 40.800 0.169 0.000 0.961 185 D HN 0.592 nan 8.370 nan 0.000 0.470 186 Y N 1.876 122.267 120.300 0.151 0.000 2.274 186 Y HA -0.141 4.409 4.550 -0.000 0.000 0.290 186 Y C 1.718 177.736 175.900 0.197 0.000 1.145 186 Y CA 1.306 59.533 58.100 0.212 0.000 1.203 186 Y CB 0.151 38.654 38.460 0.071 0.000 0.984 186 Y HN -0.068 nan 8.280 nan 0.000 0.533 187 E N -0.036 120.188 120.200 0.040 0.000 2.427 187 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 187 E C 1.491 178.022 176.600 -0.115 0.000 1.028 187 E CA 0.555 56.917 56.400 -0.063 0.000 0.864 187 E CB 0.003 29.710 29.700 0.011 0.000 0.813 187 E HN 0.561 nan 8.360 nan 0.000 0.514 188 K N 0.017 120.307 120.400 -0.183 0.000 2.426 188 K HA 0.049 4.369 4.320 -0.000 0.000 0.193 188 K C 0.364 176.634 176.600 -0.550 0.000 1.028 188 K CA 0.417 56.474 56.287 -0.382 0.000 1.047 188 K CB 0.386 32.573 32.500 -0.521 0.000 0.821 188 K HN 0.083 nan 8.250 nan 0.000 0.513 189 H N -0.608 118.431 119.070 -0.052 0.000 2.690 189 H HA 0.201 4.757 4.556 -0.000 0.000 0.368 189 H C 0.219 175.479 175.328 -0.114 0.000 1.150 189 H CA -0.543 55.428 56.048 -0.128 0.000 1.174 189 H CB 2.276 31.890 29.762 -0.247 0.000 1.684 189 H HN -0.185 nan 8.280 nan 0.000 0.538 190 K N 1.145 121.528 120.400 -0.027 0.000 2.121 190 K HA 0.155 4.475 4.320 -0.000 0.000 0.203 190 K C 0.008 176.566 176.600 -0.070 0.000 1.041 190 K CA 0.468 56.744 56.287 -0.017 0.000 0.969 190 K CB 0.598 33.084 32.500 -0.023 0.000 0.799 190 K HN 0.198 nan 8.250 nan 0.000 0.456 191 V N 2.459 122.227 119.914 -0.243 0.000 2.370 191 V HA 0.223 4.343 4.120 -0.000 0.000 0.279 191 V C -1.162 174.620 176.094 -0.520 0.000 1.029 191 V CA -0.634 61.506 62.300 -0.267 0.000 0.870 191 V CB 0.663 32.380 31.823 -0.177 0.000 0.984 191 V HN 0.115 nan 8.190 nan 0.000 0.451 192 Y N 3.059 123.099 120.300 -0.434 0.000 2.328 192 Y HA 0.745 5.295 4.550 0.000 0.000 0.333 192 Y C 0.367 176.143 175.900 -0.206 0.000 0.958 192 Y CA -0.443 57.453 58.100 -0.340 0.000 1.167 192 Y CB 1.934 40.064 38.460 -0.550 0.000 1.151 192 Y HN 0.732 nan 8.280 nan 0.000 0.470 193 A N 1.965 124.839 122.820 0.090 0.000 2.401 193 A HA 0.703 5.023 4.320 -0.000 0.000 0.310 193 A C -1.350 176.249 177.584 0.024 0.000 1.075 193 A CA -0.743 51.322 52.037 0.047 0.000 0.746 193 A CB 1.136 20.116 19.000 -0.033 0.000 1.277 193 A HN 0.851 nan 8.150 nan 0.000 0.425 194 c N 1.828 120.327 118.600 -0.168 0.000 2.301 194 c HA 0.734 5.304 4.570 -0.000 0.000 0.323 194 c C -0.317 173.577 174.090 -0.325 0.000 1.265 194 c CA -0.314 55.707 56.329 -0.513 0.000 1.503 194 c CB -0.258 41.884 42.510 -0.613 0.000 2.195 194 c HN 0.928 nan 8.230 nan 0.000 0.477 195 E N 4.387 124.399 120.200 -0.313 0.000 2.176 195 E HA 0.670 5.020 4.350 -0.000 0.000 0.267 195 E C -1.495 174.982 176.600 -0.204 0.000 0.893 195 E CA -0.438 55.840 56.400 -0.204 0.000 0.761 195 E CB 1.650 31.267 29.700 -0.139 0.000 1.133 195 E HN 0.623 nan 8.360 nan 0.000 0.409 196 V N 4.159 123.968 119.914 -0.175 0.000 2.444 196 V HA 0.345 4.465 4.120 -0.000 0.000 0.294 196 V C -0.146 175.873 176.094 -0.126 0.000 1.022 196 V CA -0.698 61.499 62.300 -0.172 0.000 0.850 196 V CB 1.672 33.377 31.823 -0.197 0.000 0.992 196 V HN 0.848 nan 8.190 nan 0.000 0.426 197 T N 1.359 115.849 114.554 -0.107 0.000 2.824 197 T HA 0.709 5.059 4.350 -0.000 0.000 0.280 197 T C -0.738 173.940 174.700 -0.038 0.000 0.995 197 T CA -0.580 61.477 62.100 -0.071 0.000 1.009 197 T CB 1.743 70.570 68.868 -0.069 0.000 0.955 197 T HN 0.793 nan 8.240 nan 0.000 0.452 198 H N 1.248 120.233 119.070 -0.142 0.000 3.064 198 H HA 0.237 4.793 4.556 0.000 0.000 0.352 198 H C 0.406 175.685 175.328 -0.081 0.000 1.260 198 H CA -0.488 55.473 56.048 -0.145 0.000 1.160 198 H CB 2.433 32.067 29.762 -0.213 0.000 1.879 198 H HN 0.825 nan 8.280 nan 0.000 0.544 199 Q N 2.183 121.653 119.800 -0.551 0.000 2.181 199 Q HA -0.086 4.254 4.340 -0.000 0.000 0.205 199 Q C 1.418 177.378 176.000 -0.066 0.000 0.980 199 Q CA 1.948 57.579 55.803 -0.287 0.000 0.862 199 Q CB -0.199 28.331 28.738 -0.348 0.000 0.905 199 Q HN 0.821 nan 8.270 nan 0.000 0.429 200 G N 0.061 108.948 108.800 0.146 0.000 2.650 200 G HA2 0.057 4.017 3.960 -0.000 0.000 0.214 200 G HA3 0.057 4.017 3.960 -0.000 0.000 0.214 200 G C 0.329 175.309 174.900 0.134 0.000 1.136 200 G CA -0.085 45.151 45.100 0.225 0.000 0.789 200 G HN 0.169 nan 8.290 nan 0.000 0.536 201 L N 1.290 122.577 121.223 0.107 0.000 2.295 201 L HA 0.260 4.600 4.340 -0.000 0.000 0.285 201 L C 1.489 178.364 176.870 0.008 0.000 1.035 201 L CA -0.545 54.316 54.840 0.036 0.000 0.806 201 L CB 2.057 44.123 42.059 0.013 0.000 1.214 201 L HN 0.117 nan 8.230 nan 0.000 0.426 202 S N -0.067 115.633 115.700 -0.000 0.000 2.522 202 S HA 0.046 4.516 4.470 -0.000 0.000 0.227 202 S C 0.569 175.159 174.600 -0.018 0.000 0.986 202 S CA 0.212 58.407 58.200 -0.009 0.000 0.929 202 S CB -0.105 63.091 63.200 -0.006 0.000 0.769 202 S HN 0.718 nan 8.310 nan 0.000 0.529 203 S N 0.060 115.747 115.700 -0.022 0.000 2.552 203 S HA 0.624 5.094 4.470 -0.000 0.000 0.272 203 S C -3.566 171.011 174.600 -0.039 0.000 1.150 203 S CA -1.352 56.830 58.200 -0.030 0.000 0.849 203 S CB 0.636 63.818 63.200 -0.029 0.000 1.113 203 S HN 0.016 nan 8.310 nan 0.000 0.458 204 P HA 0.317 nan 4.420 nan 0.000 0.269 204 P C -0.930 176.329 177.300 -0.069 0.000 1.209 204 P CA -0.441 62.623 63.100 -0.061 0.000 0.776 204 P CB 0.422 32.082 31.700 -0.066 0.000 0.876 205 V N 3.216 123.078 119.914 -0.087 0.000 2.439 205 V HA 0.314 4.434 4.120 -0.000 0.000 0.282 205 V C 0.353 176.378 176.094 -0.114 0.000 1.039 205 V CA 0.044 62.285 62.300 -0.098 0.000 0.913 205 V CB 1.512 33.266 31.823 -0.114 0.000 0.983 205 V HN 0.551 nan 8.190 nan 0.000 0.460 206 T N 5.616 120.109 114.554 -0.102 0.000 2.807 206 T HA 0.504 4.854 4.350 -0.000 0.000 0.279 206 T C -0.485 174.157 174.700 -0.097 0.000 0.993 206 T CA -0.802 61.235 62.100 -0.104 0.000 0.970 206 T CB 1.182 70.001 68.868 -0.081 0.000 0.950 206 T HN 0.418 nan 8.240 nan 0.000 0.441 207 K N 2.265 122.604 120.400 -0.102 0.000 2.259 207 K HA 0.769 5.089 4.320 -0.000 0.000 0.252 207 K C -0.431 176.165 176.600 -0.007 0.000 0.936 207 K CA -0.703 55.546 56.287 -0.064 0.000 0.810 207 K CB 2.124 34.569 32.500 -0.092 0.000 1.143 207 K HN 0.828 nan 8.250 nan 0.000 0.427 208 S N 0.898 116.625 115.700 0.044 0.000 2.638 208 S HA 0.818 5.288 4.470 -0.000 0.000 0.274 208 S C -0.919 173.794 174.600 0.189 0.000 1.157 208 S CA -0.946 57.297 58.200 0.072 0.000 0.826 208 S CB 1.226 64.418 63.200 -0.013 0.000 1.139 208 S HN 0.493 nan 8.310 nan 0.000 0.474 209 F N -0.888 119.144 119.950 0.137 0.000 2.643 209 F HA 0.773 5.301 4.527 0.000 0.000 0.314 209 F C -1.368 174.534 175.800 0.171 0.000 1.096 209 F CA -1.101 56.976 58.000 0.129 0.000 0.953 209 F CB 0.991 40.068 39.000 0.129 0.000 1.345 209 F HN 0.463 nan 8.300 nan 0.000 0.468 210 N N 1.913 120.790 118.700 0.294 0.000 2.425 210 N HA 0.258 4.998 4.740 -0.000 0.000 0.268 210 N C -0.729 175.005 175.510 0.373 0.000 0.991 210 N CA -0.610 52.562 53.050 0.203 0.000 0.931 210 N CB 1.708 40.269 38.487 0.124 0.000 1.130 210 N HN 0.686 nan 8.380 nan 0.000 0.493 211 R N 1.087 121.789 120.500 0.337 0.000 2.523 211 R HA 0.037 4.377 4.340 -0.000 0.000 0.281 211 R C 0.697 177.106 176.300 0.181 0.000 0.969 211 R CA 1.120 57.397 56.100 0.296 0.000 1.093 211 R CB -0.170 30.170 30.300 0.067 0.000 0.917 211 R HN 0.850 nan 8.270 nan 0.000 0.408 212 G N 2.976 111.880 108.800 0.173 0.000 2.246 212 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.273 212 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.273 212 G C -0.358 174.603 174.900 0.101 0.000 1.055 212 G CA 0.682 45.849 45.100 0.111 0.000 0.851 212 G HN 0.693 nan 8.290 nan 0.000 0.500 213 E N 0.000 120.276 120.200 0.127 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.462 56.400 0.103 0.000 0.976 213 E CB 0.000 29.764 29.700 0.106 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440