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 1ybv_1_B DATA FIRST_RESID 14 DATA SEQUENCE DAIPGPLGPQ SASLEGKVAL VTGAGRGIGR EMAMELGRRG CKVIVNYANS DATA SEQUENCE TESAEEVVAA IKKNGSDAAC VKANVGVVED IVRMFEEAVK IFGKLDIVCS DATA SEQUENCE NSGVVSFGHV KDVTPEEFDR VFTINTRGQF FVAREAYKHL EIGGRLILMG DATA SEQUENCE SITGQAKAVP KHAVYSGSKG AIETFARCMA IDMADKKITV NVVAPGGIKT DATA SEQUENCE DMYHAVCREY IPNGENLSNE EVDEYAAVQW SPLRRVGLPI DIARVVCFLA DATA SEQUENCE SNDGGWVTGK VIGIDGGACM 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.269 176.300 -0.052 0.000 2.045 14 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 14 D CB 0.000 40.764 40.800 -0.060 0.000 0.688 15 A N 1.253 124.043 122.820 -0.049 0.000 2.477 15 A HA 0.404 4.724 4.320 -0.000 0.000 0.246 15 A C 0.357 177.903 177.584 -0.064 0.000 1.078 15 A CA -0.183 51.826 52.037 -0.047 0.000 0.770 15 A CB 0.076 19.054 19.000 -0.036 0.000 1.011 15 A HN 0.365 nan 8.150 nan 0.000 0.494 16 I N 4.153 124.689 120.570 -0.056 0.000 2.471 16 I HA 0.168 4.338 4.170 -0.000 0.000 0.286 16 I C -1.605 174.477 176.117 -0.058 0.000 1.079 16 I CA -1.747 59.514 61.300 -0.065 0.000 1.398 16 I CB 0.535 38.507 38.000 -0.048 0.000 1.403 16 I HN 0.480 nan 8.210 nan 0.000 0.530 17 P HA 0.347 nan 4.420 nan 0.000 0.274 17 P C 0.125 177.406 177.300 -0.031 0.000 1.470 17 P CA 0.202 63.270 63.100 -0.053 0.000 1.001 17 P CB 0.629 32.283 31.700 -0.076 0.000 1.332 18 G N 4.935 113.723 108.800 -0.021 0.000 2.712 18 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.683 18 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.683 18 G C -2.975 171.918 174.900 -0.012 0.000 1.320 18 G CA -0.953 44.140 45.100 -0.011 0.000 0.847 18 G HN 0.563 nan 8.290 nan 0.000 0.553 19 P HA 0.460 nan 4.420 nan 0.000 0.272 19 P C 0.175 177.473 177.300 -0.003 0.000 1.223 19 P CA -0.235 62.862 63.100 -0.005 0.000 0.784 19 P CB 0.734 32.434 31.700 -0.001 0.000 0.923 20 L N 1.054 122.275 121.223 -0.004 0.000 2.379 20 L HA 0.627 4.967 4.340 -0.000 0.000 0.269 20 L C 1.212 178.083 176.870 0.002 0.000 1.084 20 L CA 0.124 54.962 54.840 -0.003 0.000 0.802 20 L CB 0.567 42.622 42.059 -0.007 0.000 1.175 20 L HN 0.826 nan 8.230 nan 0.000 0.448 21 G N 2.032 110.835 108.800 0.005 0.000 2.728 21 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.294 21 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.294 21 G C -2.245 172.662 174.900 0.013 0.000 1.342 21 G CA -0.577 44.528 45.100 0.007 0.000 0.866 21 G HN 0.507 nan 8.290 nan 0.000 0.534 22 P HA -0.117 nan 4.420 nan 0.000 0.218 22 P C 1.793 179.103 177.300 0.017 0.000 1.146 22 P CA 1.517 64.626 63.100 0.015 0.000 0.820 22 P CB 0.114 31.820 31.700 0.010 0.000 0.778 23 Q N -0.900 118.907 119.800 0.012 0.000 2.364 23 Q HA -0.108 4.232 4.340 -0.000 0.000 0.209 23 Q C 2.063 178.071 176.000 0.013 0.000 0.977 23 Q CA 1.102 56.911 55.803 0.010 0.000 0.885 23 Q CB -0.797 27.944 28.738 0.005 0.000 0.941 23 Q HN 0.211 nan 8.270 nan 0.000 0.464 24 S N -0.799 114.913 115.700 0.020 0.000 2.522 24 S HA 0.079 4.549 4.470 -0.000 0.000 0.227 24 S C 1.409 176.031 174.600 0.037 0.000 0.986 24 S CA 0.631 58.846 58.200 0.025 0.000 0.929 24 S CB 0.151 63.370 63.200 0.031 0.000 0.769 24 S HN 0.388 nan 8.310 nan 0.000 0.529 25 A N 0.168 123.012 122.820 0.041 0.000 2.308 25 A HA 0.443 4.763 4.320 -0.000 0.000 0.217 25 A C 0.922 178.526 177.584 0.034 0.000 1.216 25 A CA -0.175 51.894 52.037 0.053 0.000 0.864 25 A CB -0.112 18.925 19.000 0.062 0.000 0.902 25 A HN 0.361 nan 8.150 nan 0.000 0.499 26 S N -0.035 115.677 115.700 0.020 0.000 2.531 26 S HA 0.430 4.900 4.470 -0.000 0.000 0.279 26 S C 0.698 175.300 174.600 0.003 0.000 1.305 26 S CA -0.306 57.900 58.200 0.009 0.000 1.058 26 S CB 0.249 63.451 63.200 0.004 0.000 0.899 26 S HN 0.414 nan 8.310 nan 0.000 0.493 27 L N 3.274 124.495 121.223 -0.003 0.000 2.693 27 L HA 0.316 4.656 4.340 -0.000 0.000 0.235 27 L C 0.913 177.769 176.870 -0.023 0.000 1.127 27 L CA 0.000 54.833 54.840 -0.012 0.000 0.914 27 L CB 0.037 42.089 42.059 -0.012 0.000 1.193 27 L HN 0.664 nan 8.230 nan 0.000 0.502 28 E N 0.939 121.128 120.200 -0.020 0.000 2.493 28 E HA 0.114 4.464 4.350 -0.000 0.000 0.255 28 E C 1.084 177.666 176.600 -0.030 0.000 0.999 28 E CA 0.929 57.313 56.400 -0.026 0.000 0.934 28 E CB 0.278 29.967 29.700 -0.018 0.000 0.940 28 E HN 0.354 nan 8.360 nan 0.000 0.473 29 G N 3.706 112.479 108.800 -0.044 0.000 2.141 29 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.242 29 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.242 29 G C -0.216 174.656 174.900 -0.047 0.000 0.982 29 G CA -0.048 45.026 45.100 -0.043 0.000 0.662 29 G HN 0.405 nan 8.290 nan 0.000 0.527 30 K N 0.258 120.624 120.400 -0.058 0.000 2.138 30 K HA 0.706 5.026 4.320 -0.000 0.000 0.263 30 K C 0.095 176.643 176.600 -0.087 0.000 0.965 30 K CA -0.724 55.532 56.287 -0.051 0.000 0.868 30 K CB 2.298 34.775 32.500 -0.037 0.000 1.083 30 K HN 0.149 nan 8.250 nan 0.000 0.443 31 V N 1.680 121.555 119.914 -0.065 0.000 2.398 31 V HA 0.628 4.748 4.120 -0.000 0.000 0.286 31 V C -0.123 175.950 176.094 -0.034 0.000 1.026 31 V CA -0.909 61.336 62.300 -0.091 0.000 0.868 31 V CB 1.360 33.170 31.823 -0.022 0.000 0.982 31 V HN 0.858 nan 8.190 nan 0.000 0.443 32 A N 4.989 127.781 122.820 -0.046 0.000 2.413 32 A HA 0.924 5.244 4.320 -0.000 0.000 0.307 32 A C -1.203 176.384 177.584 0.004 0.000 1.087 32 A CA -0.647 51.385 52.037 -0.008 0.000 0.750 32 A CB 1.691 20.681 19.000 -0.017 0.000 1.296 32 A HN 0.868 nan 8.150 nan 0.000 0.423 33 L N 2.362 123.593 121.223 0.013 0.000 2.349 33 L HA 0.713 5.053 4.340 -0.000 0.000 0.278 33 L C -1.588 175.280 176.870 -0.002 0.000 0.996 33 L CA -0.676 54.153 54.840 -0.018 0.000 0.825 33 L CB 1.697 43.703 42.059 -0.089 0.000 1.243 33 L HN 0.458 nan 8.230 nan 0.000 0.412 34 V N 3.038 122.952 119.914 -0.001 0.000 2.409 34 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 34 V C 0.291 176.394 176.094 0.015 0.000 1.020 34 V CA -0.550 61.760 62.300 0.016 0.000 0.848 34 V CB 1.916 33.753 31.823 0.024 0.000 0.990 34 V HN 0.844 nan 8.190 nan 0.000 0.430 35 T N 0.831 115.399 114.554 0.022 0.000 2.897 35 T HA 0.528 4.878 4.350 -0.000 0.000 0.294 35 T C 0.959 175.686 174.700 0.044 0.000 1.004 35 T CA 0.325 62.439 62.100 0.023 0.000 1.106 35 T CB 1.287 70.177 68.868 0.036 0.000 0.949 35 T HN 1.914 nan 8.240 nan 0.000 0.520 36 G N 1.374 110.207 108.800 0.054 0.000 2.333 36 G HA2 0.016 3.976 3.960 -0.000 0.000 0.296 36 G HA3 0.016 3.976 3.960 -0.000 0.000 0.296 36 G C 0.559 175.503 174.900 0.073 0.000 1.059 36 G CA -0.097 45.047 45.100 0.073 0.000 1.050 36 G HN 1.565 nan 8.290 nan 0.000 0.508 37 A N -0.538 122.331 122.820 0.081 0.000 2.379 37 A HA 0.637 4.957 4.320 -0.000 0.000 0.236 37 A C 2.165 179.786 177.584 0.062 0.000 1.272 37 A CA 1.405 53.481 52.037 0.065 0.000 0.886 37 A CB 0.079 19.113 19.000 0.057 0.000 0.962 37 A HN 1.457 nan 8.150 nan 0.000 0.504 38 G N 0.385 109.229 108.800 0.074 0.000 2.551 38 G HA2 0.219 4.179 3.960 -0.000 0.000 0.216 38 G HA3 0.219 4.179 3.960 -0.000 0.000 0.216 38 G C 0.821 175.741 174.900 0.034 0.000 1.137 38 G CA 0.531 45.656 45.100 0.041 0.000 0.798 38 G HN 0.702 nan 8.290 nan 0.000 0.536 39 R N -2.853 117.675 120.500 0.047 0.000 2.829 39 R HA 0.572 4.912 4.340 -0.000 0.000 0.267 39 R C 0.654 176.983 176.300 0.048 0.000 1.051 39 R CA -0.181 55.946 56.100 0.045 0.000 0.927 39 R CB -0.115 30.215 30.300 0.050 0.000 1.292 39 R HN 0.697 nan 8.270 nan 0.000 0.445 40 G N 0.737 109.567 108.800 0.050 0.000 2.574 40 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.282 40 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.282 40 G C 0.811 175.731 174.900 0.032 0.000 1.257 40 G CA 0.464 45.592 45.100 0.045 0.000 0.956 40 G HN 0.628 nan 8.290 nan 0.000 0.560 41 I N 1.591 122.180 120.570 0.031 0.000 2.226 41 I HA -0.084 4.086 4.170 -0.000 0.000 0.245 41 I C 3.097 179.230 176.117 0.028 0.000 1.100 41 I CA 1.841 63.156 61.300 0.024 0.000 1.374 41 I CB -0.837 37.178 38.000 0.025 0.000 1.057 41 I HN 0.658 nan 8.210 nan 0.000 0.413 42 G N 0.861 109.683 108.800 0.036 0.000 2.440 42 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.218 42 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.218 42 G C 1.774 176.694 174.900 0.033 0.000 1.154 42 G CA 0.819 45.941 45.100 0.037 0.000 0.767 42 G HN 0.310 nan 8.290 nan 0.000 0.552 43 R N 0.349 120.868 120.500 0.033 0.000 2.083 43 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 43 R C 2.401 178.714 176.300 0.021 0.000 1.137 43 R CA 1.925 58.042 56.100 0.028 0.000 0.951 43 R CB -0.315 30.000 30.300 0.026 0.000 0.851 43 R HN 0.345 nan 8.270 nan 0.000 0.434 44 E N 0.321 120.532 120.200 0.019 0.000 2.204 44 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 44 E C 1.936 178.545 176.600 0.014 0.000 0.989 44 E CA 1.237 57.645 56.400 0.014 0.000 0.824 44 E CB -0.099 29.607 29.700 0.011 0.000 0.756 44 E HN 0.365 nan 8.360 nan 0.000 0.477 45 M N -0.759 118.852 119.600 0.018 0.000 2.099 45 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 45 M C 2.079 178.387 176.300 0.014 0.000 1.067 45 M CA 1.667 56.978 55.300 0.018 0.000 1.124 45 M CB -0.095 32.518 32.600 0.023 0.000 1.353 45 M HN 0.262 nan 8.290 nan 0.000 0.410 46 A N 0.142 122.971 122.820 0.015 0.000 1.898 46 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 46 A C 2.047 179.633 177.584 0.004 0.000 1.181 46 A CA 1.271 53.315 52.037 0.010 0.000 0.620 46 A CB -0.496 18.515 19.000 0.018 0.000 0.819 46 A HN 0.440 nan 8.150 nan 0.000 0.442 47 M N -0.853 118.752 119.600 0.007 0.000 2.065 47 M HA -0.176 4.304 4.480 -0.000 0.000 0.259 47 M C 2.150 178.451 176.300 0.001 0.000 1.071 47 M CA 2.163 57.465 55.300 0.004 0.000 1.109 47 M CB -1.192 31.412 32.600 0.006 0.000 1.313 47 M HN 0.539 nan 8.290 nan 0.000 0.408 48 E N 0.808 121.011 120.200 0.004 0.000 2.077 48 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 48 E C 2.040 178.641 176.600 0.002 0.000 0.989 48 E CA 1.216 57.619 56.400 0.005 0.000 0.800 48 E CB -0.447 29.260 29.700 0.011 0.000 0.746 48 E HN 0.457 nan 8.360 nan 0.000 0.452 49 L N -0.455 120.768 121.223 -0.000 0.000 2.042 49 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 49 L C 2.436 179.293 176.870 -0.021 0.000 1.076 49 L CA 1.465 56.300 54.840 -0.008 0.000 0.749 49 L CB -0.764 41.289 42.059 -0.010 0.000 0.893 49 L HN 0.347 nan 8.230 nan 0.000 0.432 50 G N -0.550 108.235 108.800 -0.024 0.000 2.418 50 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 50 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 50 G C 1.677 176.562 174.900 -0.026 0.000 1.158 50 G CA 0.373 45.453 45.100 -0.035 0.000 0.771 50 G HN 0.287 nan 8.290 nan 0.000 0.545 51 R N 0.078 120.570 120.500 -0.014 0.000 2.159 51 R HA -0.009 4.331 4.340 -0.000 0.000 0.237 51 R C 1.798 178.093 176.300 -0.009 0.000 1.131 51 R CA 0.775 56.870 56.100 -0.009 0.000 0.982 51 R CB -0.094 30.204 30.300 -0.003 0.000 0.868 51 R HN 0.202 nan 8.270 nan 0.000 0.453 52 R N 0.044 120.539 120.500 -0.010 0.000 2.391 52 R HA 0.132 4.472 4.340 -0.000 0.000 0.249 52 R C 0.641 176.931 176.300 -0.017 0.000 0.957 52 R CA 0.629 56.725 56.100 -0.007 0.000 1.093 52 R CB 0.505 30.806 30.300 0.002 0.000 1.156 52 R HN 0.373 nan 8.270 nan 0.000 0.526 53 G N 0.849 109.633 108.800 -0.026 0.000 2.149 53 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.235 53 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.235 53 G C 0.036 174.901 174.900 -0.059 0.000 1.018 53 G CA -0.070 45.007 45.100 -0.038 0.000 0.728 53 G HN 0.401 nan 8.290 nan 0.000 0.508 54 C N 0.344 119.603 119.300 -0.069 0.000 2.365 54 C HA 0.678 5.137 4.460 -0.000 0.000 0.349 54 C C 0.713 175.605 174.990 -0.162 0.000 1.191 54 C CA -0.749 58.209 59.018 -0.100 0.000 2.114 54 C CB 1.133 28.830 27.740 -0.072 0.000 2.367 54 C HN 0.432 nan 8.230 nan 0.000 0.530 55 K N 2.747 122.988 120.400 -0.265 0.000 2.253 55 K HA 0.518 4.838 4.320 -0.000 0.000 0.277 55 K C -0.981 175.398 176.600 -0.368 0.000 1.053 55 K CA -0.203 55.788 56.287 -0.494 0.000 0.892 55 K CB 1.148 33.069 32.500 -0.965 0.000 1.102 55 K HN 0.459 nan 8.250 nan 0.000 0.469 56 V N 4.964 124.748 119.914 -0.217 0.000 2.483 56 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 56 V C 0.146 176.276 176.094 0.060 0.000 1.035 56 V CA -0.845 61.417 62.300 -0.064 0.000 0.896 56 V CB 1.480 33.288 31.823 -0.025 0.000 0.986 56 V HN 0.640 nan 8.190 nan 0.000 0.447 57 I N 5.051 125.675 120.570 0.089 0.000 2.359 57 I HA 0.318 4.488 4.170 -0.000 0.000 0.284 57 I C -0.115 176.040 176.117 0.064 0.000 1.018 57 I CA -0.704 60.675 61.300 0.132 0.000 1.173 57 I CB 1.778 39.841 38.000 0.104 0.000 1.326 57 I HN 0.567 nan 8.210 nan 0.000 0.462 58 V N 5.495 125.459 119.914 0.084 0.000 2.385 58 V HA 0.383 4.503 4.120 -0.000 0.000 0.269 58 V C 0.035 176.203 176.094 0.125 0.000 1.043 58 V CA -0.358 61.994 62.300 0.086 0.000 0.906 58 V CB 1.194 33.068 31.823 0.085 0.000 0.995 58 V HN 0.818 nan 8.190 nan 0.000 0.467 59 N N 5.094 123.838 118.700 0.074 0.000 2.508 59 N HA 0.488 5.228 4.740 -0.000 0.000 0.285 59 N C -1.038 174.555 175.510 0.139 0.000 1.144 59 N CA -0.174 52.895 53.050 0.032 0.000 0.978 59 N CB 1.902 40.351 38.487 -0.064 0.000 1.180 59 N HN 0.961 nan 8.380 nan 0.000 0.484 60 Y N -1.821 118.474 120.300 -0.008 0.000 2.638 60 Y HA 0.690 5.240 4.550 -0.000 0.000 0.335 60 Y C -0.424 175.480 175.900 0.007 0.000 1.155 60 Y CA -0.870 57.233 58.100 0.005 0.000 1.046 60 Y CB 0.872 39.336 38.460 0.006 0.000 1.303 60 Y HN 0.427 nan 8.280 nan 0.000 0.460 61 A N 1.086 123.970 122.820 0.105 0.000 1.988 61 A HA 0.253 4.572 4.320 -0.000 0.000 0.201 61 A C 0.583 178.250 177.584 0.139 0.000 1.410 61 A CA 0.835 52.891 52.037 0.031 0.000 0.832 61 A CB -0.292 18.734 19.000 0.043 0.000 0.981 61 A HN 0.870 nan 8.150 nan 0.000 0.492 62 N N -0.898 117.925 118.700 0.204 0.000 2.430 62 N HA 0.072 4.812 4.740 -0.000 0.000 0.235 62 N C 0.271 175.878 175.510 0.160 0.000 1.108 62 N CA 0.525 53.678 53.050 0.172 0.000 0.834 62 N CB 0.518 39.065 38.487 0.100 0.000 1.430 62 N HN 0.119 nan 8.380 nan 0.000 0.463 63 S N 1.248 117.028 115.700 0.134 0.000 3.613 63 S HA 0.013 4.483 4.470 -0.000 0.000 0.220 63 S C 0.921 175.440 174.600 -0.135 0.000 1.261 63 S CA 0.179 58.395 58.200 0.027 0.000 1.143 63 S CB -0.798 62.423 63.200 0.035 0.000 1.315 63 S HN 0.285 nan 8.310 nan 0.000 0.450 64 T N 2.552 116.986 114.554 -0.199 0.000 2.597 64 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 64 T C 1.741 176.238 174.700 -0.339 0.000 1.053 64 T CA 1.634 63.434 62.100 -0.499 0.000 1.165 64 T CB -0.280 68.457 68.868 -0.219 0.000 0.863 64 T HN 0.607 nan 8.240 nan 0.000 0.427 65 E N 1.053 121.153 120.200 -0.167 0.000 2.048 65 E HA -0.157 4.193 4.350 -0.000 0.000 0.202 65 E C 2.663 179.196 176.600 -0.113 0.000 1.021 65 E CA 1.681 58.014 56.400 -0.111 0.000 0.825 65 E CB -0.300 29.363 29.700 -0.060 0.000 0.756 65 E HN 0.401 nan 8.360 nan 0.000 0.454 66 S N 0.973 116.616 115.700 -0.095 0.000 2.370 66 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 66 S C 2.119 176.664 174.600 -0.092 0.000 1.033 66 S CA 1.014 59.174 58.200 -0.066 0.000 1.011 66 S CB -0.401 62.779 63.200 -0.033 0.000 0.852 66 S HN 0.423 nan 8.310 nan 0.000 0.457 67 A N 2.010 124.723 122.820 -0.179 0.000 1.841 67 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 67 A C 2.067 179.560 177.584 -0.151 0.000 1.199 67 A CA 1.794 53.706 52.037 -0.209 0.000 0.621 67 A CB -0.900 17.755 19.000 -0.576 0.000 0.835 67 A HN 0.552 nan 8.150 nan 0.000 0.445 68 E N -0.805 119.281 120.200 -0.190 0.000 2.097 68 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 68 E C 2.102 178.666 176.600 -0.059 0.000 1.000 68 E CA 1.334 57.670 56.400 -0.107 0.000 0.804 68 E CB -0.207 29.430 29.700 -0.105 0.000 0.740 68 E HN 0.805 nan 8.360 nan 0.000 0.454 69 E N 0.708 120.872 120.200 -0.059 0.000 2.085 69 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 69 E C 2.143 178.731 176.600 -0.020 0.000 0.994 69 E CA 1.343 57.722 56.400 -0.034 0.000 0.801 69 E CB 0.135 29.816 29.700 -0.031 0.000 0.743 69 E HN 0.080 nan 8.360 nan 0.000 0.453 70 V N 0.683 120.584 119.914 -0.021 0.000 2.343 70 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 70 V C 2.503 178.599 176.094 0.003 0.000 1.051 70 V CA 1.462 63.759 62.300 -0.005 0.000 1.036 70 V CB -0.311 31.513 31.823 0.001 0.000 0.654 70 V HN 0.207 nan 8.190 nan 0.000 0.451 71 V N 0.460 120.376 119.914 0.003 0.000 2.332 71 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 71 V C 2.707 178.812 176.094 0.017 0.000 1.055 71 V CA 2.015 64.327 62.300 0.021 0.000 1.038 71 V CB -1.237 30.601 31.823 0.025 0.000 0.651 71 V HN 0.561 nan 8.190 nan 0.000 0.450 72 A N 0.082 122.905 122.820 0.005 0.000 1.902 72 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 72 A C 2.459 180.047 177.584 0.006 0.000 1.181 72 A CA 2.107 54.147 52.037 0.005 0.000 0.623 72 A CB -0.830 18.168 19.000 -0.003 0.000 0.818 72 A HN 0.568 nan 8.150 nan 0.000 0.443 73 A N 0.207 123.029 122.820 0.003 0.000 1.883 73 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 73 A C 2.119 179.706 177.584 0.004 0.000 1.186 73 A CA 1.649 53.687 52.037 0.003 0.000 0.624 73 A CB -0.724 18.277 19.000 0.002 0.000 0.822 73 A HN 0.518 nan 8.150 nan 0.000 0.444 74 I N -0.680 119.894 120.570 0.006 0.000 2.208 74 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 74 I C 2.514 178.634 176.117 0.004 0.000 1.097 74 I CA 1.785 63.086 61.300 0.003 0.000 1.363 74 I CB -0.372 37.630 38.000 0.004 0.000 1.051 74 I HN 0.314 nan 8.210 nan 0.000 0.413 75 K N 0.900 121.308 120.400 0.013 0.000 2.025 75 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 75 K C 2.204 178.809 176.600 0.009 0.000 1.049 75 K CA 1.225 57.521 56.287 0.016 0.000 0.933 75 K CB -0.159 32.356 32.500 0.025 0.000 0.714 75 K HN 0.144 nan 8.250 nan 0.000 0.438 76 K N 0.858 121.262 120.400 0.007 0.000 2.211 76 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 76 K C 1.288 177.890 176.600 0.002 0.000 1.047 76 K CA 1.260 57.550 56.287 0.004 0.000 0.935 76 K CB 0.063 32.565 32.500 0.003 0.000 0.728 76 K HN 0.070 nan 8.250 nan 0.000 0.452 77 N N -0.666 118.034 118.700 0.001 0.000 2.467 77 N HA 0.000 4.740 4.740 -0.000 0.000 0.184 77 N C 0.730 176.237 175.510 -0.004 0.000 1.106 77 N CA 1.099 54.147 53.050 -0.002 0.000 0.892 77 N CB 1.010 39.495 38.487 -0.004 0.000 0.969 77 N HN 0.449 nan 8.380 nan 0.000 0.454 78 G N -1.215 107.583 108.800 -0.003 0.000 2.168 78 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.197 78 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.197 78 G C -0.118 174.774 174.900 -0.013 0.000 0.997 78 G CA -0.073 45.023 45.100 -0.006 0.000 0.658 78 G HN 0.282 nan 8.290 nan 0.000 0.513 79 S N -0.384 115.305 115.700 -0.017 0.000 2.599 79 S HA 0.643 5.113 4.470 -0.000 0.000 0.294 79 S C -1.014 173.571 174.600 -0.025 0.000 1.094 79 S CA -0.596 57.581 58.200 -0.037 0.000 0.931 79 S CB 2.285 65.450 63.200 -0.059 0.000 1.093 79 S HN 0.303 nan 8.310 nan 0.000 0.488 80 D N 0.844 121.213 120.400 -0.052 0.000 2.225 80 D HA 0.727 5.367 4.640 -0.000 0.000 0.249 80 D C -0.516 175.786 176.300 0.004 0.000 1.052 80 D CA -0.051 53.964 54.000 0.025 0.000 0.909 80 D CB 1.491 42.346 40.800 0.091 0.000 1.186 80 D HN 0.667 nan 8.370 nan 0.000 0.431 81 A N 1.009 123.954 122.820 0.207 0.000 2.602 81 A HA 0.868 5.188 4.320 -0.000 0.000 0.290 81 A C -1.612 176.170 177.584 0.330 0.000 1.114 81 A CA -0.095 52.090 52.037 0.248 0.000 0.683 81 A CB 1.470 20.528 19.000 0.096 0.000 1.281 81 A HN 0.748 nan 8.150 nan 0.000 0.416 82 A N -0.964 122.017 122.820 0.269 0.000 2.610 82 A HA 0.763 5.083 4.320 -0.000 0.000 0.291 82 A C -0.532 177.120 177.584 0.113 0.000 1.086 82 A CA 0.044 52.159 52.037 0.130 0.000 0.677 82 A CB 0.534 19.538 19.000 0.008 0.000 1.278 82 A HN 2.575 nan 8.150 nan 0.000 0.414 83 C N 0.006 119.361 119.300 0.093 0.000 2.634 83 C HA 0.944 5.404 4.460 -0.000 0.000 0.313 83 C C -0.663 174.422 174.990 0.159 0.000 1.198 83 C CA -0.765 58.346 59.018 0.155 0.000 1.605 83 C CB 0.442 28.297 27.740 0.192 0.000 2.196 83 C HN 0.881 nan 8.230 nan 0.000 0.486 84 V N 2.198 122.179 119.914 0.111 0.000 2.656 84 V HA 0.555 4.675 4.120 -0.000 0.000 0.307 84 V C -0.248 175.651 176.094 -0.326 0.000 1.051 84 V CA -0.468 61.800 62.300 -0.054 0.000 0.893 84 V CB 1.801 33.554 31.823 -0.117 0.000 0.999 84 V HN 0.993 nan 8.190 nan 0.000 0.426 85 K N 2.628 122.732 120.400 -0.494 0.000 2.156 85 K HA 0.841 5.161 4.320 -0.000 0.000 0.271 85 K C -0.627 175.722 176.600 -0.418 0.000 0.995 85 K CA -0.173 55.586 56.287 -0.879 0.000 0.890 85 K CB 1.485 33.558 32.500 -0.711 0.000 1.073 85 K HN 1.024 nan 8.250 nan 0.000 0.454 86 A N 3.312 125.917 122.820 -0.358 0.000 2.573 86 A HA 0.224 4.544 4.320 -0.000 0.000 0.299 86 A C -1.769 175.748 177.584 -0.112 0.000 1.060 86 A CA -0.905 51.026 52.037 -0.177 0.000 0.736 86 A CB 1.159 20.078 19.000 -0.135 0.000 1.280 86 A HN 0.745 nan 8.150 nan 0.000 0.401 87 N N 2.609 121.276 118.700 -0.056 0.000 2.485 87 N HA 0.222 4.962 4.740 -0.000 0.000 0.243 87 N C 0.832 176.353 175.510 0.018 0.000 0.987 87 N CA -0.173 52.869 53.050 -0.013 0.000 0.940 87 N CB 1.539 40.024 38.487 -0.002 0.000 1.122 87 N HN 0.369 nan 8.380 nan 0.000 0.509 88 V N 3.249 123.185 119.914 0.037 0.000 2.794 88 V HA -0.159 3.961 4.120 -0.000 0.000 0.260 88 V C 2.035 178.186 176.094 0.096 0.000 1.103 88 V CA 2.099 64.445 62.300 0.077 0.000 1.125 88 V CB -0.552 31.322 31.823 0.085 0.000 0.702 88 V HN 0.779 nan 8.190 nan 0.000 0.494 89 G N -0.843 108.000 108.800 0.073 0.000 2.920 89 G HA2 0.144 4.104 3.960 -0.000 0.000 0.208 89 G HA3 0.144 4.104 3.960 -0.000 0.000 0.208 89 G C 0.389 175.324 174.900 0.059 0.000 1.159 89 G CA 0.214 45.362 45.100 0.079 0.000 0.784 89 G HN 0.404 nan 8.290 nan 0.000 0.535 90 V N 1.314 121.252 119.914 0.041 0.000 2.325 90 V HA 0.113 4.233 4.120 -0.000 0.000 0.280 90 V C 1.382 177.474 176.094 -0.003 0.000 1.016 90 V CA -0.624 61.682 62.300 0.010 0.000 0.818 90 V CB 1.344 33.169 31.823 0.004 0.000 1.019 90 V HN 0.012 nan 8.190 nan 0.000 0.434 91 V N 3.291 123.170 119.914 -0.058 0.000 2.370 91 V HA -0.256 3.864 4.120 -0.000 0.000 0.252 91 V C 2.320 178.386 176.094 -0.048 0.000 1.068 91 V CA 2.231 64.465 62.300 -0.110 0.000 1.061 91 V CB -0.455 31.150 31.823 -0.363 0.000 0.656 91 V HN 0.892 nan 8.190 nan 0.000 0.455 92 E N 0.089 120.263 120.200 -0.043 0.000 2.110 92 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 92 E C 1.877 178.481 176.600 0.006 0.000 0.988 92 E CA 1.398 57.788 56.400 -0.017 0.000 0.804 92 E CB -0.422 29.266 29.700 -0.020 0.000 0.745 92 E HN 0.656 nan 8.360 nan 0.000 0.458 93 D N -0.268 120.134 120.400 0.003 0.000 2.144 93 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 93 D C 1.712 178.027 176.300 0.026 0.000 0.984 93 D CA 0.786 54.786 54.000 -0.000 0.000 0.834 93 D CB -0.025 40.767 40.800 -0.013 0.000 0.955 93 D HN 0.154 nan 8.370 nan 0.000 0.465 94 I N -0.148 120.466 120.570 0.073 0.000 2.202 94 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 94 I C 2.215 178.473 176.117 0.235 0.000 1.091 94 I CA 0.544 61.945 61.300 0.168 0.000 1.368 94 I CB -0.165 37.967 38.000 0.220 0.000 1.058 94 I HN -0.071 nan 8.210 nan 0.000 0.410 95 V N 0.959 120.968 119.914 0.158 0.000 2.332 95 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 95 V C 2.636 178.810 176.094 0.133 0.000 1.055 95 V CA 2.158 64.554 62.300 0.159 0.000 1.038 95 V CB -0.832 31.046 31.823 0.090 0.000 0.651 95 V HN 0.437 nan 8.190 nan 0.000 0.450 96 R N -0.177 120.364 120.500 0.068 0.000 2.066 96 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 96 R C 2.408 178.699 176.300 -0.015 0.000 1.131 96 R CA 2.014 58.127 56.100 0.023 0.000 0.955 96 R CB -0.336 29.962 30.300 -0.004 0.000 0.851 96 R HN 0.521 nan 8.270 nan 0.000 0.432 97 M N -0.088 119.490 119.600 -0.037 0.000 2.144 97 M HA -0.209 4.271 4.480 -0.000 0.000 0.260 97 M C 1.256 177.394 176.300 -0.271 0.000 1.067 97 M CA 1.851 57.056 55.300 -0.159 0.000 1.095 97 M CB -0.111 32.370 32.600 -0.199 0.000 1.365 97 M HN 0.181 nan 8.290 nan 0.000 0.406 98 F N 0.569 120.426 119.950 -0.154 0.000 2.293 98 F HA -0.067 4.460 4.527 -0.000 0.000 0.297 98 F C 2.223 177.756 175.800 -0.445 0.000 1.089 98 F CA 1.380 59.176 58.000 -0.340 0.000 1.377 98 F CB -0.261 38.466 39.000 -0.456 0.000 1.051 98 F HN 0.227 nan 8.300 nan 0.000 0.511 99 E N -0.037 120.102 120.200 -0.102 0.000 2.106 99 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 99 E C 1.917 178.481 176.600 -0.060 0.000 0.984 99 E CA 1.285 57.656 56.400 -0.049 0.000 0.806 99 E CB -0.147 29.573 29.700 0.033 0.000 0.750 99 E HN 0.528 nan 8.360 nan 0.000 0.458 100 E N 0.684 120.834 120.200 -0.083 0.000 2.051 100 E HA -0.084 4.266 4.350 -0.000 0.000 0.189 100 E C 2.153 178.687 176.600 -0.110 0.000 0.979 100 E CA 0.624 56.972 56.400 -0.087 0.000 0.803 100 E CB -0.082 29.564 29.700 -0.091 0.000 0.761 100 E HN 0.183 nan 8.360 nan 0.000 0.451 101 A N 1.264 123.993 122.820 -0.152 0.000 1.884 101 A HA -0.231 4.088 4.320 -0.000 0.000 0.219 101 A C 2.533 180.079 177.584 -0.063 0.000 1.197 101 A CA 1.812 53.764 52.037 -0.141 0.000 0.637 101 A CB -1.045 17.798 19.000 -0.261 0.000 0.827 101 A HN 0.139 nan 8.150 nan 0.000 0.450 102 V N 0.087 119.970 119.914 -0.052 0.000 2.392 102 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 102 V C 2.399 178.499 176.094 0.010 0.000 1.059 102 V CA 2.411 64.722 62.300 0.018 0.000 1.051 102 V CB -0.732 31.125 31.823 0.058 0.000 0.658 102 V HN 0.563 nan 8.190 nan 0.000 0.455 103 K N -0.325 120.059 120.400 -0.027 0.000 2.217 103 K HA 0.000 4.320 4.320 -0.000 0.000 0.202 103 K C 2.016 178.559 176.600 -0.096 0.000 1.051 103 K CA 1.151 57.413 56.287 -0.042 0.000 0.952 103 K CB -0.229 32.243 32.500 -0.045 0.000 0.736 103 K HN 0.420 nan 8.250 nan 0.000 0.453 104 I N 0.063 120.534 120.570 -0.164 0.000 2.076 104 I HA -0.274 3.896 4.170 -0.000 0.000 0.237 104 I C 1.427 177.257 176.117 -0.479 0.000 1.059 104 I CA 1.684 62.756 61.300 -0.380 0.000 1.317 104 I CB -0.181 37.513 38.000 -0.511 0.000 1.037 104 I HN 0.037 nan 8.210 nan 0.000 0.398 105 F N -0.100 119.844 119.950 -0.010 0.000 2.653 105 F HA 0.363 4.890 4.527 -0.000 0.000 0.304 105 F C 1.605 177.406 175.800 0.001 0.000 1.092 105 F CA 0.437 58.434 58.000 -0.004 0.000 1.279 105 F CB 0.479 39.476 39.000 -0.005 0.000 1.044 105 F HN 0.221 nan 8.300 nan 0.000 0.564 106 G N 0.862 109.729 108.800 0.113 0.000 2.336 106 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.233 106 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.233 106 G C 0.421 175.372 174.900 0.086 0.000 1.053 106 G CA 0.416 45.566 45.100 0.083 0.000 0.625 106 G HN 0.500 nan 8.290 nan 0.000 0.511 107 K N -1.505 118.961 120.400 0.110 0.000 2.499 107 K HA 0.863 5.183 4.320 -0.000 0.000 0.277 107 K C -1.831 174.831 176.600 0.104 0.000 1.025 107 K CA -1.287 55.055 56.287 0.092 0.000 0.900 107 K CB 1.851 34.390 32.500 0.065 0.000 1.494 107 K HN 0.498 nan 8.250 nan 0.000 0.442 108 L N 1.815 123.095 121.223 0.095 0.000 2.446 108 L HA 0.351 4.691 4.340 -0.000 0.000 0.268 108 L C -0.745 176.168 176.870 0.072 0.000 0.975 108 L CA -0.036 54.864 54.840 0.101 0.000 0.848 108 L CB 1.671 43.825 42.059 0.159 0.000 1.225 108 L HN 0.858 nan 8.230 nan 0.000 0.410 109 D N 3.731 124.159 120.400 0.046 0.000 2.338 109 D HA 0.269 4.909 4.640 -0.000 0.000 0.224 109 D C 0.191 176.507 176.300 0.026 0.000 0.967 109 D CA 1.110 55.125 54.000 0.025 0.000 0.896 109 D CB 1.118 41.921 40.800 0.006 0.000 1.028 109 D HN 0.312 nan 8.370 nan 0.000 0.493 110 I N 0.918 121.506 120.570 0.031 0.000 2.608 110 I HA 0.279 4.448 4.170 -0.000 0.000 0.295 110 I C -0.829 175.323 176.117 0.057 0.000 1.049 110 I CA -0.853 60.465 61.300 0.030 0.000 1.063 110 I CB 3.117 41.122 38.000 0.008 0.000 1.248 110 I HN -0.385 nan 8.210 nan 0.000 0.424 111 V N 4.076 124.031 119.914 0.069 0.000 2.588 111 V HA 0.380 4.500 4.120 -0.000 0.000 0.304 111 V C -0.897 175.238 176.094 0.069 0.000 1.042 111 V CA -0.515 61.846 62.300 0.103 0.000 0.877 111 V CB 1.900 33.833 31.823 0.184 0.000 0.996 111 V HN 0.834 nan 8.190 nan 0.000 0.425 112 C N 3.121 122.457 119.300 0.060 0.000 2.321 112 C HA 0.454 4.914 4.460 -0.000 0.000 0.323 112 C C 0.850 175.873 174.990 0.055 0.000 1.191 112 C CA -0.575 58.470 59.018 0.046 0.000 1.455 112 C CB 0.696 28.456 27.740 0.033 0.000 2.083 112 C HN 0.860 nan 8.230 nan 0.000 0.442 113 S N 2.449 118.184 115.700 0.058 0.000 2.494 113 S HA 0.082 4.552 4.470 -0.000 0.000 0.312 113 S C 0.929 175.558 174.600 0.049 0.000 1.121 113 S CA -0.020 58.218 58.200 0.064 0.000 1.068 113 S CB -0.435 62.802 63.200 0.062 0.000 1.141 113 S HN 0.824 nan 8.310 nan 0.000 0.527 114 N N 3.311 122.040 118.700 0.049 0.000 2.499 114 N HA 0.105 4.845 4.740 -0.000 0.000 0.182 114 N C 0.062 175.602 175.510 0.051 0.000 1.034 114 N CA 0.190 53.268 53.050 0.045 0.000 0.882 114 N CB 0.126 38.639 38.487 0.044 0.000 1.125 114 N HN 0.464 nan 8.380 nan 0.000 0.436 115 S N -0.490 115.243 115.700 0.055 0.000 2.593 115 S HA 0.394 4.864 4.470 -0.000 0.000 0.303 115 S C 0.357 174.992 174.600 0.060 0.000 1.267 115 S CA 0.529 58.764 58.200 0.060 0.000 1.047 115 S CB 0.194 63.429 63.200 0.059 0.000 0.777 115 S HN 0.620 nan 8.310 nan 0.000 0.498 116 G N 0.036 108.878 108.800 0.069 0.000 2.523 116 G HA2 0.553 4.513 3.960 -0.000 0.000 0.291 116 G HA3 0.553 4.513 3.960 -0.000 0.000 0.291 116 G C -1.181 173.777 174.900 0.097 0.000 1.450 116 G CA -0.177 44.971 45.100 0.080 0.000 0.790 116 G HN 1.331 nan 8.290 nan 0.000 0.496 117 V N -1.912 118.073 119.914 0.118 0.000 3.007 117 V HA 0.920 5.040 4.120 -0.000 0.000 0.311 117 V C 0.146 176.296 176.094 0.094 0.000 1.120 117 V CA -0.711 61.645 62.300 0.093 0.000 0.980 117 V CB 1.197 33.060 31.823 0.066 0.000 1.033 117 V HN 1.524 nan 8.190 nan 0.000 0.429 118 V N 0.328 120.210 119.914 -0.054 0.000 3.211 118 V HA 0.988 5.108 4.120 -0.000 0.000 0.319 118 V C 0.222 176.241 176.094 -0.124 0.000 1.096 118 V CA -0.204 61.895 62.300 -0.335 0.000 1.029 118 V CB 1.377 32.995 31.823 -0.343 0.000 1.137 118 V HN 1.482 nan 8.190 nan 0.000 0.453 119 S N -0.193 115.400 115.700 -0.177 0.000 2.558 119 S HA 0.774 5.244 4.470 -0.000 0.000 0.277 119 S C -1.864 172.696 174.600 -0.067 0.000 1.143 119 S CA -0.381 57.814 58.200 -0.009 0.000 0.865 119 S CB 1.201 64.410 63.200 0.015 0.000 1.102 119 S HN 0.649 nan 8.310 nan 0.000 0.454 120 F N 1.149 121.132 119.950 0.053 0.000 2.601 120 F HA 0.838 5.365 4.527 -0.000 0.000 0.309 120 F C 0.568 176.399 175.800 0.052 0.000 1.089 120 F CA 0.324 58.355 58.000 0.052 0.000 0.940 120 F CB 2.624 41.578 39.000 -0.076 0.000 1.273 120 F HN 0.971 nan 8.300 nan 0.000 0.450 121 G N 1.281 110.236 108.800 0.258 0.000 2.351 121 G HA2 0.165 4.125 3.960 -0.000 0.000 0.296 121 G HA3 0.165 4.125 3.960 -0.000 0.000 0.296 121 G C -2.173 172.837 174.900 0.183 0.000 1.685 121 G CA -1.044 44.172 45.100 0.195 0.000 0.936 121 G HN 0.814 nan 8.290 nan 0.000 0.714 122 H N 1.129 120.252 119.070 0.090 0.000 2.790 122 H HA 0.199 4.754 4.556 -0.000 0.000 0.358 122 H C 1.921 177.291 175.328 0.069 0.000 1.103 122 H CA 0.809 56.901 56.048 0.073 0.000 1.426 122 H CB 1.517 31.311 29.762 0.053 0.000 1.424 122 H HN 0.241 nan 8.280 nan 0.000 0.599 123 V N 5.327 125.259 119.914 0.029 0.000 2.250 123 V HA -0.385 3.735 4.120 -0.000 0.000 0.250 123 V C 2.587 178.799 176.094 0.196 0.000 1.060 123 V CA 2.780 65.140 62.300 0.100 0.000 1.030 123 V CB -0.739 31.098 31.823 0.024 0.000 0.643 123 V HN 0.821 nan 8.190 nan 0.000 0.445 124 K N 0.215 120.826 120.400 0.352 0.000 2.362 124 K HA -0.222 4.098 4.320 -0.000 0.000 0.202 124 K C 0.870 177.534 176.600 0.107 0.000 1.045 124 K CA 2.070 58.462 56.287 0.176 0.000 0.936 124 K CB -0.298 32.258 32.500 0.092 0.000 0.747 124 K HN 0.463 nan 8.250 nan 0.000 0.467 125 D N 1.067 121.547 120.400 0.134 0.000 2.395 125 D HA 0.088 4.728 4.640 -0.000 0.000 0.213 125 D C -0.371 175.987 176.300 0.097 0.000 1.110 125 D CA -0.109 53.947 54.000 0.094 0.000 0.835 125 D CB 0.710 41.566 40.800 0.092 0.000 0.965 125 D HN -0.030 nan 8.370 nan 0.000 0.505 126 V N 2.001 121.979 119.914 0.108 0.000 2.530 126 V HA 0.206 4.325 4.120 -0.000 0.000 0.282 126 V C 0.959 177.108 176.094 0.092 0.000 1.048 126 V CA -0.224 62.147 62.300 0.119 0.000 0.997 126 V CB 1.153 33.067 31.823 0.152 0.000 0.987 126 V HN 0.168 nan 8.190 nan 0.000 0.477 127 T N 2.565 117.180 114.554 0.101 0.000 2.929 127 T HA 0.434 4.784 4.350 -0.000 0.000 0.284 127 T C -1.918 172.841 174.700 0.099 0.000 1.014 127 T CA -2.153 59.992 62.100 0.076 0.000 1.051 127 T CB 1.963 70.872 68.868 0.069 0.000 1.028 127 T HN 0.371 nan 8.240 nan 0.000 0.485 128 P HA -0.150 nan 4.420 nan 0.000 0.217 128 P C 1.573 178.952 177.300 0.130 0.000 1.148 128 P CA 0.989 64.127 63.100 0.062 0.000 0.828 128 P CB 0.132 31.838 31.700 0.010 0.000 0.783 129 E N 0.254 120.516 120.200 0.102 0.000 2.047 129 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 129 E C 1.950 178.627 176.600 0.128 0.000 0.987 129 E CA 1.317 57.779 56.400 0.103 0.000 0.799 129 E CB -0.945 28.799 29.700 0.074 0.000 0.752 129 E HN 0.295 nan 8.360 nan 0.000 0.449 130 E N 0.578 120.860 120.200 0.137 0.000 2.208 130 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 130 E C 1.758 178.466 176.600 0.181 0.000 0.988 130 E CA 0.409 56.892 56.400 0.139 0.000 0.828 130 E CB -0.405 29.370 29.700 0.125 0.000 0.763 130 E HN 0.259 nan 8.360 nan 0.000 0.478 131 F N 1.004 121.004 119.950 0.085 0.000 2.113 131 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 131 F C 1.523 177.418 175.800 0.157 0.000 1.103 131 F CA 1.782 59.849 58.000 0.112 0.000 1.248 131 F CB -0.086 38.926 39.000 0.020 0.000 0.999 131 F HN 0.002 nan 8.300 nan 0.000 0.475 132 D N -0.089 120.505 120.400 0.322 0.000 2.178 132 D HA -0.138 4.502 4.640 -0.000 0.000 0.202 132 D C 2.352 178.737 176.300 0.141 0.000 0.974 132 D CA 0.572 54.709 54.000 0.228 0.000 0.841 132 D CB -0.417 40.499 40.800 0.193 0.000 0.953 132 D HN 0.213 nan 8.370 nan 0.000 0.478 133 R N 0.848 121.418 120.500 0.117 0.000 2.080 133 R HA -0.103 4.237 4.340 -0.000 0.000 0.236 133 R C 2.126 178.463 176.300 0.062 0.000 1.137 133 R CA 0.941 57.092 56.100 0.085 0.000 0.943 133 R CB -0.540 29.808 30.300 0.080 0.000 0.846 133 R HN 0.097 nan 8.270 nan 0.000 0.431 134 V N 0.394 120.330 119.914 0.037 0.000 2.270 134 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 134 V C 2.217 178.253 176.094 -0.096 0.000 1.043 134 V CA 1.681 63.967 62.300 -0.025 0.000 1.014 134 V CB -0.668 31.125 31.823 -0.051 0.000 0.645 134 V HN 0.162 nan 8.190 nan 0.000 0.447 135 F N 0.960 120.766 119.950 -0.240 0.000 2.216 135 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 135 F C 2.585 178.358 175.800 -0.045 0.000 1.085 135 F CA 2.004 59.878 58.000 -0.210 0.000 1.326 135 F CB -0.853 37.938 39.000 -0.348 0.000 1.027 135 F HN 0.093 nan 8.300 nan 0.000 0.497 136 T N 0.233 114.877 114.554 0.151 0.000 2.788 136 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 136 T C 2.074 176.843 174.700 0.116 0.000 1.044 136 T CA 1.440 63.626 62.100 0.144 0.000 1.139 136 T CB -0.230 68.713 68.868 0.125 0.000 0.867 136 T HN 0.177 nan 8.240 nan 0.000 0.454 137 I N 0.636 121.248 120.570 0.069 0.000 2.499 137 I HA -0.018 4.152 4.170 -0.000 0.000 0.243 137 I C 2.272 178.410 176.117 0.035 0.000 1.085 137 I CA 0.580 61.917 61.300 0.062 0.000 1.422 137 I CB -0.222 37.808 38.000 0.051 0.000 1.165 137 I HN 0.060 nan 8.210 nan 0.000 0.440 138 N N 0.586 119.263 118.700 -0.038 0.000 2.069 138 N HA -0.130 4.610 4.740 -0.000 0.000 0.191 138 N C 1.670 177.119 175.510 -0.101 0.000 1.031 138 N CA 2.007 54.990 53.050 -0.111 0.000 0.852 138 N CB -0.417 37.912 38.487 -0.264 0.000 1.018 138 N HN 0.310 nan 8.380 nan 0.000 0.423 139 T N -0.574 113.921 114.554 -0.099 0.000 3.053 139 T HA 0.130 4.480 4.350 -0.000 0.000 0.236 139 T C 1.854 176.701 174.700 0.245 0.000 0.996 139 T CA 0.047 62.178 62.100 0.053 0.000 1.185 139 T CB 0.295 69.135 68.868 -0.046 0.000 0.892 139 T HN 0.067 nan 8.240 nan 0.000 0.432 140 R N 0.939 121.572 120.500 0.221 0.000 2.081 140 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 140 R C 2.594 179.081 176.300 0.312 0.000 1.131 140 R CA 1.627 57.883 56.100 0.260 0.000 0.960 140 R CB -0.725 29.753 30.300 0.297 0.000 0.856 140 R HN 0.420 nan 8.270 nan 0.000 0.436 141 G N 0.308 109.258 108.800 0.249 0.000 2.421 141 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 141 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 141 G C 1.226 176.248 174.900 0.204 0.000 1.171 141 G CA 0.518 45.762 45.100 0.240 0.000 0.775 141 G HN 0.392 nan 8.290 nan 0.000 0.543 142 Q N -0.831 119.061 119.800 0.153 0.000 2.181 142 Q HA -0.103 4.237 4.340 -0.000 0.000 0.205 142 Q C 2.240 178.251 176.000 0.019 0.000 0.980 142 Q CA 1.060 56.927 55.803 0.107 0.000 0.862 142 Q CB -0.244 28.568 28.738 0.124 0.000 0.905 142 Q HN 0.557 nan 8.270 nan 0.000 0.429 143 F N 0.275 120.108 119.950 -0.196 0.000 2.113 143 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 143 F C 1.596 177.091 175.800 -0.508 0.000 1.103 143 F CA 1.252 58.916 58.000 -0.561 0.000 1.248 143 F CB -0.100 38.364 39.000 -0.893 0.000 0.999 143 F HN -0.072 nan 8.300 nan 0.000 0.475 144 F N -0.557 119.490 119.950 0.161 0.000 2.325 144 F HA -0.087 4.440 4.527 0.000 0.000 0.299 144 F C 2.243 178.041 175.800 -0.004 0.000 1.090 144 F CA 0.800 58.851 58.000 0.085 0.000 1.392 144 F CB -1.183 37.901 39.000 0.139 0.000 1.053 144 F HN -0.202 nan 8.300 nan 0.000 0.521 145 V N -0.201 119.802 119.914 0.149 0.000 2.379 145 V HA -0.243 3.876 4.120 -0.000 0.000 0.245 145 V C 2.583 178.657 176.094 -0.032 0.000 1.044 145 V CA 1.668 64.065 62.300 0.163 0.000 1.036 145 V CB -1.202 30.739 31.823 0.197 0.000 0.664 145 V HN 0.328 nan 8.190 nan 0.000 0.453 146 A N -0.049 122.684 122.820 -0.146 0.000 1.902 146 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 146 A C 2.412 179.805 177.584 -0.319 0.000 1.181 146 A CA 2.032 53.916 52.037 -0.255 0.000 0.623 146 A CB -0.565 18.195 19.000 -0.400 0.000 0.818 146 A HN 0.466 nan 8.150 nan 0.000 0.443 147 R N -0.526 119.738 120.500 -0.394 0.000 2.081 147 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 147 R C 1.797 178.001 176.300 -0.161 0.000 1.131 147 R CA 1.596 57.522 56.100 -0.291 0.000 0.960 147 R CB -0.163 30.034 30.300 -0.173 0.000 0.856 147 R HN 0.459 nan 8.270 nan 0.000 0.436 148 E N 0.205 120.262 120.200 -0.238 0.000 2.152 148 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 148 E C 1.833 178.017 176.600 -0.694 0.000 0.983 148 E CA 1.015 57.164 56.400 -0.418 0.000 0.818 148 E CB -0.155 29.226 29.700 -0.531 0.000 0.758 148 E HN 0.425 nan 8.360 nan 0.000 0.467 149 A N 0.929 123.327 122.820 -0.704 0.000 1.902 149 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 149 A C 2.160 179.647 177.584 -0.162 0.000 1.181 149 A CA 1.557 53.357 52.037 -0.395 0.000 0.623 149 A CB -0.914 18.022 19.000 -0.107 0.000 0.818 149 A HN 0.348 nan 8.150 nan 0.000 0.443 150 Y N 1.048 121.208 120.300 -0.234 0.000 2.081 150 Y HA -0.278 4.272 4.550 -0.000 0.000 0.280 150 Y C 2.214 178.012 175.900 -0.170 0.000 1.163 150 Y CA 2.481 60.474 58.100 -0.177 0.000 1.135 150 Y CB -0.366 37.977 38.460 -0.194 0.000 0.970 150 Y HN 0.300 nan 8.280 nan 0.000 0.498 151 K N -1.186 119.052 120.400 -0.270 0.000 2.103 151 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 151 K C 1.507 177.797 176.600 -0.516 0.000 1.048 151 K CA 2.042 58.071 56.287 -0.430 0.000 0.930 151 K CB -0.337 31.928 32.500 -0.391 0.000 0.716 151 K HN 0.548 nan 8.250 nan 0.000 0.444 152 H N -0.658 118.293 119.070 -0.198 0.000 2.622 152 H HA 0.214 4.770 4.556 -0.000 0.000 0.269 152 H C 0.034 175.328 175.328 -0.057 0.000 0.977 152 H CA -0.328 55.672 56.048 -0.081 0.000 1.179 152 H CB 0.349 30.142 29.762 0.051 0.000 1.458 152 H HN -0.061 nan 8.280 nan 0.000 0.531 153 L N 1.664 122.873 121.223 -0.022 0.000 2.439 153 L HA 0.040 4.379 4.340 -0.000 0.000 0.269 153 L C 0.568 177.405 176.870 -0.055 0.000 1.179 153 L CA -0.324 54.509 54.840 -0.013 0.000 0.828 153 L CB 0.714 42.754 42.059 -0.032 0.000 1.106 153 L HN 0.255 nan 8.230 nan 0.000 0.467 154 E N 2.357 122.548 120.200 -0.016 0.000 2.404 154 E HA 0.107 4.457 4.350 -0.000 0.000 0.261 154 E C -0.129 176.446 176.600 -0.042 0.000 1.074 154 E CA -0.380 56.006 56.400 -0.024 0.000 0.917 154 E CB 0.814 30.513 29.700 -0.002 0.000 0.965 154 E HN 0.240 nan 8.360 nan 0.000 0.433 155 I N 1.341 121.885 120.570 -0.043 0.000 2.668 155 I HA -0.020 4.150 4.170 -0.000 0.000 0.285 155 I C 1.506 177.612 176.117 -0.018 0.000 1.168 155 I CA 1.096 62.373 61.300 -0.038 0.000 1.424 155 I CB -0.631 37.352 38.000 -0.028 0.000 1.377 155 I HN 0.799 nan 8.210 nan 0.000 0.560 156 G N 4.427 113.220 108.800 -0.011 0.000 2.141 156 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.231 156 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.231 156 G C 0.620 175.517 174.900 -0.005 0.000 0.984 156 G CA -0.081 45.019 45.100 -0.000 0.000 0.660 156 G HN 1.024 nan 8.290 nan 0.000 0.525 157 G N -0.728 108.066 108.800 -0.011 0.000 2.631 157 G HA2 0.533 4.492 3.960 -0.000 0.000 0.271 157 G HA3 0.533 4.492 3.960 -0.000 0.000 0.271 157 G C -0.035 174.860 174.900 -0.008 0.000 1.302 157 G CA -0.392 44.703 45.100 -0.007 0.000 1.002 157 G HN 0.390 nan 8.290 nan 0.000 0.519 158 R N -0.771 119.726 120.500 -0.004 0.000 2.532 158 R HA 0.396 4.735 4.340 -0.000 0.000 0.297 158 R C -1.581 174.719 176.300 0.001 0.000 0.984 158 R CA -0.880 55.212 56.100 -0.013 0.000 0.884 158 R CB 1.500 31.783 30.300 -0.028 0.000 1.182 158 R HN 0.354 nan 8.270 nan 0.000 0.442 159 L N 4.191 125.411 121.223 -0.006 0.000 2.325 159 L HA 0.607 4.947 4.340 -0.000 0.000 0.281 159 L C -1.029 175.837 176.870 -0.006 0.000 1.004 159 L CA -0.358 54.484 54.840 0.003 0.000 0.823 159 L CB 1.177 43.231 42.059 -0.009 0.000 1.236 159 L HN 0.591 nan 8.230 nan 0.000 0.415 160 I N 6.252 126.826 120.570 0.006 0.000 2.410 160 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 160 I C -0.766 175.360 176.117 0.015 0.000 1.009 160 I CA -0.480 60.822 61.300 0.004 0.000 1.111 160 I CB 1.597 39.599 38.000 0.004 0.000 1.262 160 I HN 0.455 nan 8.210 nan 0.000 0.443 161 L N 5.796 127.027 121.223 0.013 0.000 2.325 161 L HA 0.531 4.871 4.340 -0.000 0.000 0.279 161 L C -0.141 176.736 176.870 0.013 0.000 1.054 161 L CA -0.715 54.137 54.840 0.021 0.000 0.804 161 L CB 1.504 43.583 42.059 0.033 0.000 1.200 161 L HN 0.538 nan 8.230 nan 0.000 0.436 162 M N 2.130 121.737 119.600 0.013 0.000 2.084 162 M HA 0.503 4.983 4.480 -0.000 0.000 0.351 162 M C 0.036 176.318 176.300 -0.030 0.000 1.240 162 M CA -0.127 55.174 55.300 0.002 0.000 1.083 162 M CB 0.814 33.423 32.600 0.016 0.000 1.593 162 M HN 0.575 nan 8.290 nan 0.000 0.463 163 G N 1.884 110.658 108.800 -0.043 0.000 3.039 163 G HA2 0.795 4.755 3.960 -0.000 0.000 0.159 163 G HA3 0.795 4.755 3.960 -0.000 0.000 0.159 163 G C -1.291 173.557 174.900 -0.087 0.000 1.284 163 G CA -0.308 44.737 45.100 -0.091 0.000 0.996 163 G HN 0.787 nan 8.290 nan 0.000 0.592 164 S N -2.349 113.290 115.700 -0.102 0.000 2.578 164 S HA 0.225 4.695 4.470 -0.000 0.000 0.272 164 S C 0.670 175.233 174.600 -0.063 0.000 1.145 164 S CA -0.289 57.873 58.200 -0.064 0.000 0.835 164 S CB 1.161 64.326 63.200 -0.059 0.000 1.104 164 S HN 0.816 nan 8.310 nan 0.000 0.458 165 I N 2.523 123.067 120.570 -0.042 0.000 2.454 165 I HA -0.098 4.072 4.170 -0.000 0.000 0.254 165 I C 2.179 178.280 176.117 -0.026 0.000 1.156 165 I CA 2.265 63.536 61.300 -0.050 0.000 1.433 165 I CB -0.235 37.711 38.000 -0.089 0.000 1.082 165 I HN 0.935 nan 8.210 nan 0.000 0.432 166 T N -2.186 112.375 114.554 0.012 0.000 3.051 166 T HA -0.029 4.321 4.350 -0.000 0.000 0.269 166 T C 1.815 176.481 174.700 -0.057 0.000 1.127 166 T CA 0.756 62.884 62.100 0.047 0.000 1.107 166 T CB -0.901 68.061 68.868 0.156 0.000 0.898 166 T HN 0.462 nan 8.240 nan 0.000 0.517 167 G N 0.435 109.173 108.800 -0.104 0.000 2.443 167 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.219 167 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.219 167 G C 1.424 176.278 174.900 -0.077 0.000 1.131 167 G CA 0.477 45.500 45.100 -0.127 0.000 0.775 167 G HN 0.563 nan 8.290 nan 0.000 0.547 168 Q N -0.989 118.782 119.800 -0.048 0.000 2.185 168 Q HA 0.540 4.880 4.340 -0.000 0.000 0.234 168 Q C 1.110 177.107 176.000 -0.005 0.000 0.819 168 Q CA -0.031 55.755 55.803 -0.028 0.000 0.961 168 Q CB 0.851 29.573 28.738 -0.027 0.000 1.140 168 Q HN 0.371 nan 8.270 nan 0.000 0.492 169 A N 0.758 123.582 122.820 0.008 0.000 2.547 169 A HA -0.003 4.317 4.320 -0.000 0.000 0.233 169 A C 0.399 178.010 177.584 0.044 0.000 1.067 169 A CA 0.627 52.685 52.037 0.036 0.000 0.763 169 A CB 0.363 19.406 19.000 0.071 0.000 1.007 169 A HN 0.323 nan 8.150 nan 0.000 0.506 170 K N 0.726 121.159 120.400 0.054 0.000 2.402 170 K HA 0.314 4.634 4.320 -0.000 0.000 0.203 170 K C 0.813 177.455 176.600 0.069 0.000 1.077 170 K CA 0.780 57.098 56.287 0.052 0.000 1.051 170 K CB 0.801 33.326 32.500 0.043 0.000 0.907 170 K HN 0.703 nan 8.250 nan 0.000 0.554 171 A N 0.936 123.813 122.820 0.095 0.000 2.571 171 A HA 0.226 4.546 4.320 -0.000 0.000 0.274 171 A C -0.061 177.604 177.584 0.135 0.000 1.196 171 A CA -0.236 51.868 52.037 0.110 0.000 0.957 171 A CB 0.637 19.711 19.000 0.124 0.000 1.150 171 A HN -0.035 nan 8.150 nan 0.000 0.539 172 V N 3.673 123.675 119.914 0.147 0.000 2.368 172 V HA 0.291 4.411 4.120 -0.000 0.000 0.266 172 V C -1.870 174.295 176.094 0.118 0.000 1.045 172 V CA -1.262 61.134 62.300 0.161 0.000 0.899 172 V CB 0.743 32.706 31.823 0.232 0.000 1.006 172 V HN 0.455 nan 8.190 nan 0.000 0.470 173 P HA 0.312 nan 4.420 nan 0.000 0.278 173 P C -0.422 176.937 177.300 0.098 0.000 1.258 173 P CA -0.689 62.453 63.100 0.071 0.000 0.811 173 P CB 0.627 32.365 31.700 0.064 0.000 1.063 174 K N 0.020 120.457 120.400 0.061 0.000 3.278 174 K HA -0.223 4.097 4.320 -0.000 0.000 0.270 174 K C 0.330 177.016 176.600 0.143 0.000 0.955 174 K CA 0.687 57.038 56.287 0.107 0.000 0.723 174 K CB -2.010 30.606 32.500 0.194 0.000 1.382 174 K HN 0.658 nan 8.250 nan 0.000 0.461 175 H N -2.244 116.770 119.070 -0.094 0.000 3.109 175 H HA 0.241 4.797 4.556 -0.000 0.000 0.248 175 H C 1.445 176.715 175.328 -0.097 0.000 1.177 175 H CA 0.467 56.379 56.048 -0.225 0.000 0.977 175 H CB 0.658 30.247 29.762 -0.289 0.000 2.165 175 H HN 0.374 nan 8.280 nan 0.000 0.693 176 A N 0.252 123.070 122.820 -0.004 0.000 1.902 176 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 176 A C 2.179 179.774 177.584 0.019 0.000 1.181 176 A CA 1.645 53.684 52.037 0.003 0.000 0.623 176 A CB -0.622 18.401 19.000 0.038 0.000 0.818 176 A HN 0.219 nan 8.150 nan 0.000 0.443 177 V N -1.497 118.450 119.914 0.055 0.000 2.261 177 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 177 V C 2.378 178.419 176.094 -0.088 0.000 1.047 177 V CA 2.157 64.519 62.300 0.104 0.000 1.015 177 V CB -1.103 30.789 31.823 0.115 0.000 0.642 177 V HN 0.699 nan 8.190 nan 0.000 0.446 178 Y N 1.411 121.499 120.300 -0.354 0.000 2.163 178 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 178 Y C 2.775 178.384 175.900 -0.485 0.000 1.136 178 Y CA 1.777 59.583 58.100 -0.490 0.000 1.147 178 Y CB -0.416 37.641 38.460 -0.672 0.000 0.987 178 Y HN 0.191 nan 8.280 nan 0.000 0.509 179 S N 0.017 115.409 115.700 -0.513 0.000 2.370 179 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 179 S C 2.218 176.621 174.600 -0.328 0.000 1.033 179 S CA 1.235 59.189 58.200 -0.410 0.000 1.011 179 S CB -1.132 61.937 63.200 -0.217 0.000 0.852 179 S HN 0.725 nan 8.310 nan 0.000 0.457 180 G N 1.549 110.225 108.800 -0.207 0.000 2.422 180 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 180 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 180 G C 1.661 176.398 174.900 -0.273 0.000 1.146 180 G CA 1.283 46.333 45.100 -0.083 0.000 0.769 180 G HN 0.662 nan 8.290 nan 0.000 0.547 181 S N 0.465 115.753 115.700 -0.686 0.000 2.402 181 S HA -0.009 4.461 4.470 -0.000 0.000 0.229 181 S C 2.131 176.345 174.600 -0.643 0.000 1.021 181 S CA 1.229 58.798 58.200 -1.052 0.000 0.974 181 S CB -0.068 62.365 63.200 -1.278 0.000 0.800 181 S HN 0.181 nan 8.310 nan 0.000 0.484 182 K N 1.355 121.395 120.400 -0.601 0.000 2.186 182 K HA 0.217 4.537 4.320 -0.000 0.000 0.202 182 K C 2.380 178.779 176.600 -0.335 0.000 1.052 182 K CA 1.067 57.075 56.287 -0.465 0.000 0.965 182 K CB -1.300 30.872 32.500 -0.547 0.000 0.746 182 K HN 0.497 nan 8.250 nan 0.000 0.457 183 G N 1.464 110.080 108.800 -0.307 0.000 2.418 183 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 183 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 183 G C 1.676 176.421 174.900 -0.259 0.000 1.158 183 G CA 1.167 46.133 45.100 -0.224 0.000 0.771 183 G HN 0.355 nan 8.290 nan 0.000 0.545 184 A N 0.762 123.382 122.820 -0.333 0.000 2.019 184 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 184 A C 2.264 179.396 177.584 -0.752 0.000 1.164 184 A CA 1.199 52.926 52.037 -0.516 0.000 0.644 184 A CB -0.237 18.442 19.000 -0.536 0.000 0.805 184 A HN 0.303 nan 8.150 nan 0.000 0.449 185 I N 0.284 120.562 120.570 -0.487 0.000 2.394 185 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 185 I C 2.172 178.208 176.117 -0.136 0.000 1.136 185 I CA 1.321 62.464 61.300 -0.262 0.000 1.425 185 I CB -1.603 36.321 38.000 -0.128 0.000 1.079 185 I HN 0.484 nan 8.210 nan 0.000 0.425 186 E N 0.279 120.384 120.200 -0.159 0.000 2.106 186 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 186 E C 2.074 178.633 176.600 -0.068 0.000 0.984 186 E CA 1.622 57.967 56.400 -0.091 0.000 0.806 186 E CB -0.127 29.517 29.700 -0.095 0.000 0.750 186 E HN 0.423 nan 8.360 nan 0.000 0.458 187 T N 0.891 115.373 114.554 -0.121 0.000 2.812 187 T HA -0.087 4.263 4.350 -0.000 0.000 0.264 187 T C 1.415 176.160 174.700 0.074 0.000 1.042 187 T CA 0.678 62.742 62.100 -0.059 0.000 1.140 187 T CB -0.222 68.584 68.868 -0.104 0.000 0.870 187 T HN 0.049 nan 8.240 nan 0.000 0.445 188 F N 2.135 122.078 119.950 -0.012 0.000 2.091 188 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 188 F C 2.718 178.494 175.800 -0.041 0.000 1.103 188 F CA 0.421 58.419 58.000 -0.004 0.000 1.228 188 F CB -1.526 37.479 39.000 0.008 0.000 0.984 188 F HN 0.161 nan 8.300 nan 0.000 0.477 189 A N -0.090 122.819 122.820 0.147 0.000 1.883 189 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 189 A C 2.416 180.009 177.584 0.015 0.000 1.186 189 A CA 1.937 54.002 52.037 0.047 0.000 0.624 189 A CB -0.788 18.222 19.000 0.016 0.000 0.822 189 A HN 0.310 nan 8.150 nan 0.000 0.444 190 R N -1.110 119.399 120.500 0.016 0.000 2.083 190 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 190 R C 2.314 178.611 176.300 -0.005 0.000 1.137 190 R CA 1.866 57.963 56.100 -0.005 0.000 0.951 190 R CB -0.677 29.620 30.300 -0.006 0.000 0.851 190 R HN 0.654 nan 8.270 nan 0.000 0.434 191 C N -0.020 119.295 119.300 0.026 0.000 2.466 191 C HA 0.018 4.478 4.460 -0.000 0.000 0.278 191 C C 2.563 177.535 174.990 -0.030 0.000 1.288 191 C CA 0.457 59.483 59.018 0.013 0.000 1.722 191 C CB -0.598 27.179 27.740 0.061 0.000 2.017 191 C HN 0.501 nan 8.230 nan 0.000 0.488 192 M N 1.267 120.842 119.600 -0.041 0.000 2.296 192 M HA -0.089 4.391 4.480 -0.000 0.000 0.265 192 M C 2.386 178.629 176.300 -0.096 0.000 1.064 192 M CA 1.587 56.818 55.300 -0.115 0.000 1.109 192 M CB -0.408 32.099 32.600 -0.154 0.000 1.396 192 M HN 0.433 nan 8.290 nan 0.000 0.430 193 A N 0.343 123.124 122.820 -0.065 0.000 2.070 193 A HA -0.089 4.230 4.320 -0.000 0.000 0.220 193 A C 1.981 179.525 177.584 -0.066 0.000 1.159 193 A CA 1.256 53.254 52.037 -0.065 0.000 0.656 193 A CB -0.702 18.257 19.000 -0.069 0.000 0.800 193 A HN 0.482 nan 8.150 nan 0.000 0.453 194 I N -0.859 119.671 120.570 -0.066 0.000 2.385 194 I HA -0.091 4.079 4.170 -0.000 0.000 0.244 194 I C 1.820 177.897 176.117 -0.066 0.000 1.089 194 I CA 0.908 62.172 61.300 -0.060 0.000 1.410 194 I CB -0.365 37.604 38.000 -0.052 0.000 1.117 194 I HN 0.134 nan 8.210 nan 0.000 0.429 195 D N 1.136 121.475 120.400 -0.102 0.000 2.084 195 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 195 D C 2.196 178.403 176.300 -0.155 0.000 0.990 195 D CA 1.568 55.474 54.000 -0.158 0.000 0.826 195 D CB -0.241 40.412 40.800 -0.245 0.000 0.971 195 D HN 0.266 nan 8.370 nan 0.000 0.453 196 M N 0.305 119.825 119.600 -0.133 0.000 2.632 196 M HA 0.039 4.519 4.480 -0.000 0.000 0.256 196 M C 1.877 178.243 176.300 0.109 0.000 1.080 196 M CA 0.362 55.690 55.300 0.047 0.000 1.084 196 M CB -0.030 32.606 32.600 0.059 0.000 1.439 196 M HN -0.066 nan 8.290 nan 0.000 0.509 197 A N 1.291 124.130 122.820 0.032 0.000 2.119 197 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 197 A C 1.484 179.098 177.584 0.051 0.000 1.153 197 A CA 1.600 53.654 52.037 0.028 0.000 0.692 197 A CB -0.646 18.350 19.000 -0.006 0.000 0.799 197 A HN 0.609 nan 8.150 nan 0.000 0.458 198 D N -0.260 120.187 120.400 0.078 0.000 2.310 198 D HA -0.126 4.514 4.640 -0.000 0.000 0.212 198 D C 1.166 177.507 176.300 0.068 0.000 0.965 198 D CA 1.193 55.238 54.000 0.076 0.000 0.879 198 D CB -0.214 40.638 40.800 0.088 0.000 0.921 198 D HN 0.434 nan 8.370 nan 0.000 0.510 199 K N -0.316 120.130 120.400 0.078 0.000 2.455 199 K HA 0.153 4.473 4.320 -0.000 0.000 0.206 199 K C -0.154 176.450 176.600 0.006 0.000 1.027 199 K CA -0.422 55.867 56.287 0.003 0.000 1.113 199 K CB 0.595 33.034 32.500 -0.101 0.000 0.850 199 K HN -0.207 nan 8.250 nan 0.000 0.503 200 K N 0.180 120.597 120.400 0.029 0.000 3.209 200 K HA -0.203 4.117 4.320 -0.000 0.000 0.289 200 K C -0.211 176.402 176.600 0.021 0.000 1.191 200 K CA 0.871 57.175 56.287 0.029 0.000 0.851 200 K CB -2.367 30.150 32.500 0.027 0.000 1.242 200 K HN 0.350 nan 8.250 nan 0.000 0.480 201 I N 1.961 122.544 120.570 0.022 0.000 2.441 201 I HA 0.044 4.213 4.170 -0.000 0.000 0.287 201 I C 1.258 177.376 176.117 0.001 0.000 1.049 201 I CA -0.231 61.077 61.300 0.013 0.000 1.381 201 I CB 1.095 39.114 38.000 0.032 0.000 1.409 201 I HN 0.114 nan 8.210 nan 0.000 0.523 202 T N 3.652 118.197 114.554 -0.016 0.000 2.875 202 T HA 0.626 4.976 4.350 -0.000 0.000 0.284 202 T C -0.462 174.214 174.700 -0.040 0.000 0.995 202 T CA -0.691 61.386 62.100 -0.038 0.000 1.060 202 T CB 1.550 70.387 68.868 -0.052 0.000 0.967 202 T HN 0.240 nan 8.240 nan 0.000 0.476 203 V N 4.291 124.176 119.914 -0.048 0.000 2.487 203 V HA 0.586 4.706 4.120 -0.000 0.000 0.298 203 V C -0.354 175.714 176.094 -0.042 0.000 1.028 203 V CA -0.889 61.386 62.300 -0.042 0.000 0.860 203 V CB 1.351 33.147 31.823 -0.045 0.000 0.991 203 V HN 0.974 nan 8.190 nan 0.000 0.427 204 N N 2.296 120.976 118.700 -0.032 0.000 2.416 204 N HA 0.649 5.388 4.740 -0.000 0.000 0.276 204 N C -1.624 173.881 175.510 -0.010 0.000 1.261 204 N CA -0.438 52.597 53.050 -0.025 0.000 0.790 204 N CB 2.831 41.298 38.487 -0.033 0.000 1.554 204 N HN 0.335 nan 8.380 nan 0.000 0.481 205 V N 1.346 121.257 119.914 -0.006 0.000 2.448 205 V HA 0.368 4.488 4.120 -0.000 0.000 0.295 205 V C 0.051 176.146 176.094 0.001 0.000 1.025 205 V CA -0.846 61.452 62.300 -0.004 0.000 0.859 205 V CB 1.675 33.489 31.823 -0.014 0.000 0.988 205 V HN 0.483 nan 8.190 nan 0.000 0.431 206 V N 2.222 122.140 119.914 0.005 0.000 2.439 206 V HA 0.927 5.047 4.120 -0.000 0.000 0.282 206 V C 0.336 176.428 176.094 -0.004 0.000 1.039 206 V CA -0.529 61.779 62.300 0.013 0.000 0.913 206 V CB 1.305 33.142 31.823 0.023 0.000 0.983 206 V HN 1.013 nan 8.190 nan 0.000 0.460 207 A N 5.649 128.464 122.820 -0.008 0.000 2.664 207 A HA 0.813 5.133 4.320 -0.000 0.000 0.338 207 A C -2.486 175.086 177.584 -0.021 0.000 1.280 207 A CA -1.692 50.331 52.037 -0.023 0.000 0.809 207 A CB 0.321 19.301 19.000 -0.034 0.000 1.114 207 A HN 0.745 nan 8.150 nan 0.000 0.479 208 P HA 0.330 nan 4.420 nan 0.000 0.272 208 P C 0.803 178.077 177.300 -0.044 0.000 1.254 208 P CA 0.244 63.332 63.100 -0.019 0.000 0.795 208 P CB 0.785 32.481 31.700 -0.006 0.000 1.022 209 G N -0.572 108.190 108.800 -0.065 0.000 4.849 209 G HA2 0.497 4.457 3.960 -0.000 0.000 0.247 209 G HA3 0.497 4.457 3.960 -0.000 0.000 0.247 209 G C -0.213 174.575 174.900 -0.187 0.000 1.128 209 G CA -0.013 45.006 45.100 -0.135 0.000 0.864 209 G HN 0.834 nan 8.290 nan 0.000 0.567 210 G N 0.809 109.526 108.800 -0.139 0.000 2.826 210 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.623 210 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.623 210 G C -0.654 174.252 174.900 0.010 0.000 1.127 210 G CA -0.763 44.290 45.100 -0.078 0.000 1.165 210 G HN 0.482 nan 8.290 nan 0.000 0.504 211 I N 1.487 122.055 120.570 -0.004 0.000 2.509 211 I HA 0.382 4.552 4.170 -0.000 0.000 0.293 211 I C 0.707 176.665 176.117 -0.265 0.000 1.020 211 I CA -1.185 60.048 61.300 -0.111 0.000 1.088 211 I CB 1.935 39.902 38.000 -0.055 0.000 1.267 211 I HN 0.333 nan 8.210 nan 0.000 0.430 212 K N 4.947 125.045 120.400 -0.502 0.000 2.307 212 K HA 0.265 4.584 4.320 -0.000 0.000 0.285 212 K C 0.193 176.618 176.600 -0.291 0.000 1.073 212 K CA 0.074 55.946 56.287 -0.692 0.000 0.996 212 K CB 0.215 32.356 32.500 -0.598 0.000 0.994 212 K HN 0.843 nan 8.250 nan 0.000 0.452 213 T N -2.009 112.429 114.554 -0.193 0.000 2.681 213 T HA 0.164 4.514 4.350 -0.000 0.000 0.296 213 T C 0.551 175.277 174.700 0.044 0.000 1.157 213 T CA -0.859 61.224 62.100 -0.027 0.000 1.025 213 T CB 0.972 69.853 68.868 0.022 0.000 1.441 213 T HN 0.205 nan 8.240 nan 0.000 0.504 214 D N 0.045 120.541 120.400 0.159 0.000 2.123 214 D HA -0.118 4.521 4.640 -0.000 0.000 0.196 214 D C 1.886 178.296 176.300 0.182 0.000 0.992 214 D CA 1.402 55.542 54.000 0.233 0.000 0.833 214 D CB -0.253 40.641 40.800 0.157 0.000 0.954 214 D HN 0.550 nan 8.370 nan 0.000 0.455 215 M N -0.441 119.237 119.600 0.130 0.000 2.080 215 M HA -0.271 4.209 4.480 -0.000 0.000 0.260 215 M C 2.300 178.681 176.300 0.136 0.000 1.068 215 M CA 1.502 56.874 55.300 0.120 0.000 1.109 215 M CB -0.236 32.426 32.600 0.104 0.000 1.342 215 M HN 0.041 nan 8.290 nan 0.000 0.405 216 Y N 0.391 120.667 120.300 -0.041 0.000 2.128 216 Y HA -0.347 4.203 4.550 -0.000 0.000 0.284 216 Y C 2.313 178.174 175.900 -0.064 0.000 1.154 216 Y CA 2.260 60.309 58.100 -0.084 0.000 1.149 216 Y CB -0.520 37.820 38.460 -0.201 0.000 0.976 216 Y HN 0.380 nan 8.280 nan 0.000 0.505 217 H N -0.621 118.600 119.070 0.251 0.000 2.387 217 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 217 H C 2.303 177.649 175.328 0.029 0.000 1.090 217 H CA 1.221 57.346 56.048 0.130 0.000 1.332 217 H CB -0.705 29.139 29.762 0.137 0.000 1.386 217 H HN 0.535 nan 8.280 nan 0.000 0.516 218 A N 0.686 123.596 122.820 0.151 0.000 1.872 218 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 218 A C 2.274 179.865 177.584 0.012 0.000 1.187 218 A CA 2.044 54.127 52.037 0.077 0.000 0.614 218 A CB -0.383 18.668 19.000 0.084 0.000 0.826 218 A HN 0.302 nan 8.150 nan 0.000 0.442 219 V N -4.414 115.507 119.914 0.012 0.000 3.346 219 V HA 0.121 4.241 4.120 -0.000 0.000 0.309 219 V C 1.646 177.721 176.094 -0.032 0.000 1.457 219 V CA 0.150 62.428 62.300 -0.037 0.000 1.069 219 V CB -1.155 30.717 31.823 0.081 0.000 0.944 219 V HN 0.528 nan 8.190 nan 0.000 0.449 220 C N 1.829 121.068 119.300 -0.102 0.000 2.401 220 C HA -0.151 4.309 4.460 -0.000 0.000 0.276 220 C C 2.949 177.931 174.990 -0.012 0.000 1.233 220 C CA 2.036 60.987 59.018 -0.112 0.000 1.753 220 C CB -0.953 26.387 27.740 -0.666 0.000 2.029 220 C HN 0.698 nan 8.230 nan 0.000 0.478 221 R N 0.337 120.749 120.500 -0.147 0.000 2.200 221 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 221 R C 1.907 178.058 176.300 -0.248 0.000 1.127 221 R CA 1.253 57.245 56.100 -0.180 0.000 0.989 221 R CB -0.284 29.912 30.300 -0.174 0.000 0.869 221 R HN 0.654 nan 8.270 nan 0.000 0.459 222 E N -0.336 119.611 120.200 -0.423 0.000 2.418 222 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 222 E C 0.979 177.188 176.600 -0.653 0.000 1.026 222 E CA 1.039 56.942 56.400 -0.828 0.000 0.862 222 E CB 0.024 28.562 29.700 -1.937 0.000 0.799 222 E HN 0.526 nan 8.360 nan 0.000 0.518 223 Y N -0.125 120.050 120.300 -0.208 0.000 2.509 223 Y HA 0.214 4.764 4.550 -0.000 0.000 0.270 223 Y C 1.196 177.154 175.900 0.097 0.000 1.103 223 Y CA -0.087 58.047 58.100 0.057 0.000 1.278 223 Y CB 0.575 39.167 38.460 0.220 0.000 1.087 223 Y HN -0.136 nan 8.280 nan 0.000 0.542 224 I N 2.910 123.492 120.570 0.019 0.000 2.312 224 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 224 I C -2.405 173.575 176.117 -0.229 0.000 1.031 224 I CA -2.204 58.904 61.300 -0.320 0.000 1.293 224 I CB 0.855 38.430 38.000 -0.708 0.000 1.403 224 I HN -0.221 nan 8.210 nan 0.000 0.484 225 P HA -0.027 nan 4.420 nan 0.000 0.258 225 P C -0.666 176.572 177.300 -0.104 0.000 1.187 225 P CA 0.245 63.307 63.100 -0.064 0.000 0.767 225 P CB 0.098 31.807 31.700 0.014 0.000 0.770 226 N N 2.354 120.999 118.700 -0.091 0.000 2.648 226 N HA -0.143 4.597 4.740 -0.000 0.000 0.265 226 N C 0.636 176.073 175.510 -0.122 0.000 1.100 226 N CA 1.179 54.178 53.050 -0.085 0.000 0.715 226 N CB -1.516 36.939 38.487 -0.053 0.000 0.881 226 N HN 0.690 nan 8.380 nan 0.000 0.548 227 G N -0.355 108.355 108.800 -0.150 0.000 3.441 227 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.263 227 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.263 227 G C 1.093 175.915 174.900 -0.131 0.000 1.014 227 G CA 0.274 45.271 45.100 -0.171 0.000 0.833 227 G HN 0.365 nan 8.290 nan 0.000 0.514 228 E N 2.076 122.211 120.200 -0.109 0.000 2.130 228 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 228 E C 1.451 178.009 176.600 -0.070 0.000 0.998 228 E CA 1.148 57.495 56.400 -0.089 0.000 0.806 228 E CB -0.218 29.438 29.700 -0.073 0.000 0.738 228 E HN 0.446 nan 8.360 nan 0.000 0.459 229 N N 0.647 119.308 118.700 -0.064 0.000 2.416 229 N HA -0.007 4.733 4.740 -0.000 0.000 0.177 229 N C 0.658 176.141 175.510 -0.046 0.000 1.036 229 N CA 0.159 53.180 53.050 -0.048 0.000 0.901 229 N CB 0.026 38.489 38.487 -0.040 0.000 0.976 229 N HN 0.190 nan 8.380 nan 0.000 0.444 230 L N 2.495 123.681 121.223 -0.061 0.000 2.578 230 L HA -0.042 4.298 4.340 -0.000 0.000 0.279 230 L C 1.098 177.950 176.870 -0.031 0.000 1.227 230 L CA -0.066 54.743 54.840 -0.052 0.000 0.900 230 L CB -0.053 41.956 42.059 -0.083 0.000 1.144 230 L HN 0.132 nan 8.230 nan 0.000 0.496 231 S N 1.769 117.461 115.700 -0.013 0.000 2.632 231 S HA 0.183 4.653 4.470 -0.000 0.000 0.267 231 S C 0.914 175.526 174.600 0.020 0.000 1.276 231 S CA -0.812 57.390 58.200 0.002 0.000 0.998 231 S CB 1.161 64.365 63.200 0.007 0.000 0.953 231 S HN 0.594 nan 8.310 nan 0.000 0.547 232 N N 1.553 120.276 118.700 0.039 0.000 2.037 232 N HA -0.167 4.573 4.740 -0.000 0.000 0.196 232 N C 1.605 177.172 175.510 0.095 0.000 1.034 232 N CA 2.159 55.259 53.050 0.084 0.000 0.861 232 N CB -0.606 37.937 38.487 0.094 0.000 1.039 232 N HN 0.808 nan 8.380 nan 0.000 0.427 233 E N 0.462 120.703 120.200 0.068 0.000 2.153 233 E HA -0.163 4.186 4.350 -0.000 0.000 0.194 233 E C 1.684 178.318 176.600 0.057 0.000 0.988 233 E CA 0.798 57.236 56.400 0.064 0.000 0.811 233 E CB -0.142 29.584 29.700 0.043 0.000 0.746 233 E HN 0.542 nan 8.360 nan 0.000 0.466 234 E N 0.463 120.686 120.200 0.040 0.000 2.106 234 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 234 E C 2.228 178.853 176.600 0.042 0.000 0.984 234 E CA 0.945 57.363 56.400 0.030 0.000 0.806 234 E CB 0.091 29.796 29.700 0.010 0.000 0.750 234 E HN 0.071 nan 8.360 nan 0.000 0.458 235 V N 1.966 121.903 119.914 0.039 0.000 2.295 235 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 235 V C 1.692 177.859 176.094 0.121 0.000 1.049 235 V CA 1.997 64.316 62.300 0.032 0.000 1.024 235 V CB -0.445 31.381 31.823 0.005 0.000 0.648 235 V HN 0.187 nan 8.190 nan 0.000 0.447 236 D N -0.507 119.996 120.400 0.172 0.000 2.144 236 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 236 D C 2.282 178.639 176.300 0.095 0.000 0.984 236 D CA 0.880 54.993 54.000 0.189 0.000 0.834 236 D CB -0.198 40.695 40.800 0.154 0.000 0.955 236 D HN 0.354 nan 8.370 nan 0.000 0.465 237 E N -0.143 120.094 120.200 0.061 0.000 2.077 237 E HA -0.168 4.181 4.350 -0.000 0.000 0.193 237 E C 2.036 178.617 176.600 -0.031 0.000 0.989 237 E CA 0.531 56.940 56.400 0.016 0.000 0.800 237 E CB -0.362 29.348 29.700 0.016 0.000 0.746 237 E HN 0.428 nan 8.360 nan 0.000 0.452 238 Y N 1.089 121.297 120.300 -0.153 0.000 2.114 238 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 238 Y C 2.244 177.866 175.900 -0.463 0.000 1.143 238 Y CA 2.015 59.938 58.100 -0.294 0.000 1.135 238 Y CB -0.568 37.693 38.460 -0.333 0.000 0.980 238 Y HN 0.032 nan 8.280 nan 0.000 0.499 239 A N 0.742 123.443 122.820 -0.199 0.000 1.873 239 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 239 A C 2.443 180.000 177.584 -0.046 0.000 1.193 239 A CA 2.648 54.577 52.037 -0.181 0.000 0.629 239 A CB -1.716 17.480 19.000 0.327 0.000 0.826 239 A HN 0.670 nan 8.150 nan 0.000 0.447 240 A N -1.041 121.769 122.820 -0.016 0.000 1.902 240 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 240 A C 2.255 179.797 177.584 -0.070 0.000 1.181 240 A CA 2.074 54.106 52.037 -0.008 0.000 0.623 240 A CB -0.822 18.176 19.000 -0.003 0.000 0.818 240 A HN 0.465 nan 8.150 nan 0.000 0.443 241 V N -0.601 119.211 119.914 -0.170 0.000 2.331 241 V HA -0.135 3.985 4.120 -0.000 0.000 0.242 241 V C 2.598 178.528 176.094 -0.274 0.000 1.034 241 V CA 1.565 63.748 62.300 -0.194 0.000 1.027 241 V CB -0.746 30.959 31.823 -0.196 0.000 0.667 241 V HN 0.478 nan 8.190 nan 0.000 0.457 242 Q N -1.003 118.461 119.800 -0.559 0.000 2.119 242 Q HA -0.131 4.209 4.340 -0.000 0.000 0.201 242 Q C 1.849 177.709 176.000 -0.232 0.000 0.972 242 Q CA 1.222 56.654 55.803 -0.618 0.000 0.847 242 Q CB -0.274 27.631 28.738 -1.388 0.000 0.903 242 Q HN 0.741 nan 8.270 nan 0.000 0.433 243 W N 0.300 121.525 121.300 -0.124 0.000 3.316 243 W HA 0.402 5.062 4.660 -0.000 0.000 0.327 243 W C 0.269 176.771 176.519 -0.028 0.000 1.232 243 W CA -0.423 56.898 57.345 -0.040 0.000 1.805 243 W CB 0.131 29.596 29.460 0.009 0.000 1.090 243 W HN -0.144 nan 8.180 nan 0.000 0.654 244 S N -0.631 115.152 115.700 0.138 0.000 2.563 244 S HA 0.324 4.794 4.470 -0.000 0.000 0.279 244 S C -2.231 172.388 174.600 0.032 0.000 1.155 244 S CA -0.806 57.444 58.200 0.083 0.000 0.928 244 S CB 1.712 64.962 63.200 0.083 0.000 1.107 244 S HN -0.302 nan 8.310 nan 0.000 0.462 245 P HA 0.100 nan 4.420 nan 0.000 0.223 245 P C 1.035 178.338 177.300 0.004 0.000 1.151 245 P CA 0.632 63.737 63.100 0.008 0.000 0.787 245 P CB 0.092 31.798 31.700 0.010 0.000 0.788 246 L N -1.337 119.892 121.223 0.010 0.000 2.610 246 L HA 0.066 4.406 4.340 -0.000 0.000 0.232 246 L C 0.472 177.344 176.870 0.003 0.000 1.149 246 L CA 0.129 54.973 54.840 0.005 0.000 0.872 246 L CB -0.668 41.395 42.059 0.007 0.000 0.992 246 L HN -0.053 nan 8.230 nan 0.000 0.447 247 R N 1.509 122.010 120.500 0.002 0.000 3.127 247 R HA -0.198 4.142 4.340 -0.000 0.000 0.247 247 R C -0.221 176.079 176.300 0.000 0.000 0.896 247 R CA 0.579 56.675 56.100 -0.007 0.000 0.624 247 R CB -1.367 28.923 30.300 -0.016 0.000 1.154 247 R HN 0.587 nan 8.270 nan 0.000 0.474 248 R N -2.645 117.863 120.500 0.014 0.000 2.709 248 R HA 0.416 4.756 4.340 -0.000 0.000 0.270 248 R C -1.192 175.128 176.300 0.034 0.000 1.038 248 R CA -1.090 55.019 56.100 0.016 0.000 0.872 248 R CB 1.111 31.415 30.300 0.006 0.000 1.259 248 R HN -0.054 nan 8.270 nan 0.000 0.473 249 V N 1.524 121.452 119.914 0.025 0.000 2.649 249 V HA 0.478 4.597 4.120 -0.000 0.000 0.292 249 V C 1.012 177.094 176.094 -0.019 0.000 1.055 249 V CA 0.283 62.597 62.300 0.023 0.000 1.023 249 V CB 1.342 33.151 31.823 -0.023 0.000 0.992 249 V HN 0.858 nan 8.190 nan 0.000 0.480 250 G N 4.020 112.810 108.800 -0.018 0.000 2.467 250 G HA2 0.548 4.508 3.960 -0.000 0.000 0.257 250 G HA3 0.548 4.508 3.960 -0.000 0.000 0.257 250 G C -0.747 174.099 174.900 -0.090 0.000 1.227 250 G CA -0.433 44.644 45.100 -0.038 0.000 0.835 250 G HN 0.579 nan 8.290 nan 0.000 0.556 251 L N 2.134 123.317 121.223 -0.065 0.000 2.323 251 L HA 0.353 4.693 4.340 -0.000 0.000 0.265 251 L C -1.669 175.173 176.870 -0.046 0.000 1.012 251 L CA -2.173 52.624 54.840 -0.072 0.000 0.820 251 L CB 2.627 44.655 42.059 -0.051 0.000 1.334 251 L HN 0.285 nan 8.230 nan 0.000 0.427 252 P HA -0.183 nan 4.420 nan 0.000 0.217 252 P C 1.573 178.869 177.300 -0.007 0.000 1.148 252 P CA 1.012 64.101 63.100 -0.018 0.000 0.828 252 P CB 0.264 31.957 31.700 -0.010 0.000 0.783 253 I N -0.237 120.327 120.570 -0.009 0.000 2.454 253 I HA -0.212 3.958 4.170 -0.000 0.000 0.254 253 I C 1.360 177.477 176.117 0.000 0.000 1.156 253 I CA 1.707 63.006 61.300 -0.002 0.000 1.433 253 I CB -0.750 37.247 38.000 -0.004 0.000 1.082 253 I HN -0.127 nan 8.210 nan 0.000 0.432 254 D N 0.278 120.675 120.400 -0.006 0.000 2.144 254 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 254 D C 2.159 178.463 176.300 0.006 0.000 0.978 254 D CA 1.223 55.221 54.000 -0.003 0.000 0.833 254 D CB 0.070 40.864 40.800 -0.010 0.000 0.961 254 D HN 0.308 nan 8.370 nan 0.000 0.470 255 I N 1.043 121.618 120.570 0.008 0.000 2.400 255 I HA -0.046 4.124 4.170 -0.000 0.000 0.248 255 I C 2.568 178.702 176.117 0.029 0.000 1.109 255 I CA 0.342 61.653 61.300 0.019 0.000 1.425 255 I CB -1.481 36.528 38.000 0.015 0.000 1.094 255 I HN -0.161 nan 8.210 nan 0.000 0.425 256 A N 1.336 124.170 122.820 0.023 0.000 1.948 256 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 256 A C 2.489 180.095 177.584 0.037 0.000 1.177 256 A CA 1.709 53.762 52.037 0.027 0.000 0.636 256 A CB -0.629 18.382 19.000 0.018 0.000 0.815 256 A HN 0.358 nan 8.150 nan 0.000 0.449 257 R N -0.930 119.591 120.500 0.035 0.000 2.075 257 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 257 R C 2.012 178.363 176.300 0.084 0.000 1.126 257 R CA 1.386 57.513 56.100 0.045 0.000 0.963 257 R CB -0.477 29.837 30.300 0.024 0.000 0.858 257 R HN 0.403 nan 8.270 nan 0.000 0.435 258 V N 0.401 120.368 119.914 0.088 0.000 2.427 258 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 258 V C 2.279 178.492 176.094 0.198 0.000 1.051 258 V CA 1.369 63.765 62.300 0.160 0.000 1.048 258 V CB -0.272 31.620 31.823 0.116 0.000 0.666 258 V HN 0.118 nan 8.190 nan 0.000 0.456 259 V N -0.803 119.175 119.914 0.107 0.000 2.392 259 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 259 V C 2.496 178.625 176.094 0.059 0.000 1.059 259 V CA 2.288 64.629 62.300 0.068 0.000 1.051 259 V CB -0.673 31.175 31.823 0.042 0.000 0.658 259 V HN 0.666 nan 8.190 nan 0.000 0.455 260 C N -0.505 118.843 119.300 0.080 0.000 2.435 260 C HA -0.106 4.354 4.460 -0.000 0.000 0.279 260 C C 2.543 177.592 174.990 0.098 0.000 1.321 260 C CA 0.831 59.889 59.018 0.068 0.000 1.752 260 C CB -1.190 26.589 27.740 0.064 0.000 1.959 260 C HN 0.715 nan 8.230 nan 0.000 0.500 261 F N 1.836 121.790 119.950 0.008 0.000 2.075 261 F HA -0.085 4.442 4.527 -0.000 0.000 0.297 261 F C 1.997 177.807 175.800 0.017 0.000 1.113 261 F CA 1.577 59.584 58.000 0.012 0.000 1.218 261 F CB -0.800 38.207 39.000 0.012 0.000 0.984 261 F HN 0.099 nan 8.300 nan 0.000 0.472 262 L N 0.452 121.416 121.223 -0.432 0.000 2.083 262 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 262 L C 2.777 179.476 176.870 -0.285 0.000 1.083 262 L CA 1.219 55.742 54.840 -0.529 0.000 0.752 262 L CB -1.199 40.721 42.059 -0.231 0.000 0.899 262 L HN 0.334 nan 8.230 nan 0.000 0.433 263 A N -0.476 122.258 122.820 -0.143 0.000 2.119 263 A HA -0.034 4.285 4.320 -0.000 0.000 0.217 263 A C 1.607 179.148 177.584 -0.071 0.000 1.153 263 A CA 0.925 52.914 52.037 -0.080 0.000 0.692 263 A CB -0.384 18.595 19.000 -0.035 0.000 0.799 263 A HN 0.493 nan 8.150 nan 0.000 0.458 264 S N -0.920 114.732 115.700 -0.081 0.000 2.671 264 S HA 0.197 4.667 4.470 -0.000 0.000 0.272 264 S C 0.788 175.357 174.600 -0.052 0.000 1.174 264 S CA 0.150 58.325 58.200 -0.040 0.000 1.004 264 S CB 0.364 63.570 63.200 0.009 0.000 1.077 264 S HN 0.313 nan 8.310 nan 0.000 0.553 265 N N 0.618 119.310 118.700 -0.014 0.000 2.309 265 N HA -0.094 4.646 4.740 -0.000 0.000 0.182 265 N C 0.885 176.399 175.510 0.007 0.000 1.018 265 N CA 1.375 54.423 53.050 -0.003 0.000 0.876 265 N CB -0.498 37.995 38.487 0.010 0.000 0.972 265 N HN 0.584 nan 8.380 nan 0.000 0.434 266 D N -0.868 119.549 120.400 0.028 0.000 2.182 266 D HA -0.071 4.569 4.640 -0.000 0.000 0.201 266 D C 1.434 177.730 176.300 -0.007 0.000 0.986 266 D CA 1.239 55.303 54.000 0.107 0.000 0.847 266 D CB -0.642 40.337 40.800 0.298 0.000 0.942 266 D HN 0.425 nan 8.370 nan 0.000 0.467 267 G N -0.302 108.324 108.800 -0.289 0.000 3.233 267 G HA2 0.161 4.120 3.960 -0.000 0.000 0.227 267 G HA3 0.161 4.120 3.960 -0.000 0.000 0.227 267 G C 1.493 176.309 174.900 -0.140 0.000 1.175 267 G CA 0.362 45.189 45.100 -0.455 0.000 0.781 267 G HN 0.318 nan 8.290 nan 0.000 0.542 268 G N 0.034 108.829 108.800 -0.008 0.000 2.450 268 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 268 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 268 G C 1.232 176.279 174.900 0.245 0.000 1.130 268 G CA 0.261 45.415 45.100 0.090 0.000 0.760 268 G HN 0.504 nan 8.290 nan 0.000 0.557 269 W N 0.687 121.966 121.300 -0.034 0.000 3.239 269 W HA 0.428 5.088 4.660 -0.000 0.000 0.348 269 W C -0.772 175.743 176.519 -0.007 0.000 1.183 269 W CA -0.337 57.001 57.345 -0.011 0.000 1.819 269 W CB 0.738 30.204 29.460 0.009 0.000 1.091 269 W HN -0.206 nan 8.180 nan 0.000 0.629 270 V N 1.956 121.880 119.914 0.017 0.000 2.328 270 V HA 0.343 4.463 4.120 -0.000 0.000 0.278 270 V C 0.110 176.139 176.094 -0.109 0.000 1.021 270 V CA 0.112 62.380 62.300 -0.052 0.000 0.838 270 V CB 1.258 33.077 31.823 -0.007 0.000 0.999 270 V HN -0.112 nan 8.190 nan 0.000 0.447 271 T N 2.839 117.302 114.554 -0.151 0.000 2.894 271 T HA 0.592 4.942 4.350 -0.000 0.000 0.309 271 T C 0.593 175.221 174.700 -0.120 0.000 1.208 271 T CA 0.611 62.632 62.100 -0.132 0.000 1.016 271 T CB 1.517 70.292 68.868 -0.155 0.000 1.192 271 T HN 1.502 nan 8.240 nan 0.000 0.491 272 G N 2.427 111.177 108.800 -0.084 0.000 2.179 272 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.257 272 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.257 272 G C -0.146 174.723 174.900 -0.052 0.000 1.010 272 G CA 0.903 45.963 45.100 -0.066 0.000 0.736 272 G HN 0.767 nan 8.290 nan 0.000 0.513 273 K N -1.247 119.127 120.400 -0.043 0.000 2.238 273 K HA 0.764 5.084 4.320 -0.000 0.000 0.239 273 K C -0.118 176.474 176.600 -0.013 0.000 0.987 273 K CA -0.719 55.553 56.287 -0.026 0.000 0.857 273 K CB 2.384 34.875 32.500 -0.015 0.000 1.154 273 K HN 0.089 nan 8.250 nan 0.000 0.439 274 V N 3.340 123.249 119.914 -0.008 0.000 2.350 274 V HA 0.346 4.466 4.120 -0.000 0.000 0.285 274 V C -0.771 175.328 176.094 0.008 0.000 1.014 274 V CA -0.803 61.492 62.300 -0.007 0.000 0.831 274 V CB 1.032 32.843 31.823 -0.021 0.000 1.000 274 V HN 0.543 nan 8.190 nan 0.000 0.433 275 I N 4.501 125.084 120.570 0.022 0.000 2.297 275 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 275 I C 1.057 177.185 176.117 0.019 0.000 1.033 275 I CA -0.014 61.309 61.300 0.038 0.000 1.253 275 I CB 1.027 39.075 38.000 0.080 0.000 1.396 275 I HN 0.647 nan 8.210 nan 0.000 0.476 276 G N 7.370 116.175 108.800 0.008 0.000 2.351 276 G HA2 0.514 4.473 3.960 -0.000 0.000 0.287 276 G HA3 0.514 4.473 3.960 -0.000 0.000 0.287 276 G C 0.028 174.927 174.900 -0.001 0.000 1.159 276 G CA -0.340 44.758 45.100 -0.003 0.000 0.929 276 G HN 0.618 nan 8.290 nan 0.000 0.435 277 I N 2.728 123.296 120.570 -0.004 0.000 2.578 277 I HA 0.221 4.391 4.170 -0.000 0.000 0.284 277 I C -0.795 175.315 176.117 -0.011 0.000 1.156 277 I CA -0.725 60.573 61.300 -0.003 0.000 1.165 277 I CB 0.310 38.313 38.000 0.006 0.000 1.567 277 I HN 0.491 nan 8.210 nan 0.000 0.546 278 D N 1.830 122.224 120.400 -0.011 0.000 2.450 278 D HA 0.433 5.073 4.640 -0.000 0.000 0.238 278 D C 0.802 177.105 176.300 0.006 0.000 1.020 278 D CA -0.840 53.154 54.000 -0.010 0.000 1.010 278 D CB 1.316 42.101 40.800 -0.025 0.000 1.342 278 D HN 0.148 nan 8.370 nan 0.000 0.530 279 G N -1.142 107.672 108.800 0.024 0.000 3.414 279 G HA2 0.413 4.373 3.960 -0.000 0.000 0.258 279 G HA3 0.413 4.373 3.960 -0.000 0.000 0.258 279 G C 0.979 175.896 174.900 0.029 0.000 1.348 279 G CA -0.272 44.844 45.100 0.027 0.000 1.319 279 G HN 1.203 nan 8.290 nan 0.000 0.555 280 G N -1.286 107.527 108.800 0.021 0.000 2.142 280 G HA2 0.134 4.094 3.960 -0.000 0.000 0.225 280 G HA3 0.134 4.094 3.960 -0.000 0.000 0.225 280 G C 0.600 175.522 174.900 0.036 0.000 1.015 280 G CA 0.043 45.156 45.100 0.022 0.000 0.716 280 G HN 1.394 nan 8.290 nan 0.000 0.508 281 A N -1.003 121.841 122.820 0.040 0.000 2.466 281 A HA 0.519 4.839 4.320 -0.000 0.000 0.238 281 A C 0.954 178.562 177.584 0.041 0.000 1.074 281 A CA 0.789 52.862 52.037 0.059 0.000 0.774 281 A CB 0.652 19.658 19.000 0.009 0.000 1.015 281 A HN 1.957 nan 8.150 nan 0.000 0.498 282 C N 4.372 123.719 119.300 0.078 0.000 2.547 282 C HA 0.746 5.205 4.460 -0.000 0.000 0.327 282 C C -0.285 174.760 174.990 0.093 0.000 1.076 282 C CA -0.642 58.418 59.018 0.070 0.000 1.390 282 C CB -1.278 26.511 27.740 0.080 0.000 1.918 282 C HN 0.814 nan 8.230 nan 0.000 0.438 283 M N 0.000 119.623 119.600 0.039 0.000 2.572 283 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 283 M CA 0.000 55.334 55.300 0.057 0.000 0.988 283 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 283 M HN 0.000 nan 8.290 nan 0.000 0.411