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 3fzv_1_A DATA FIRST_RESID 4 DATA SEQUENCE YTLRQLKYFV TTVECGSVAE ASRKLYIAQX SISTAVKGLE ESFXVQLFXX DATA SEQUENCE XXXXXXXLTP AGARFYRKAQ ELLRXAHEFE QNXLADNDVI AGQIDIGCFE DATA SEQUENCE TVAPLYLPGL IAGFRQAYPG VEIRIRDGEQ QELVQGLTSG RFDLAFLYEH DATA SEQUENCE DLDSTIETEP LXPPQRPHAL LPEGHRFAGQ AQVSLRDLCL EPXILLDVQP DATA SEQUENCE SRTYFVSLFE ELGLTPNIAF SSPSIEXVRG XVGQGFGFSL LVTRPHSECT DATA SEQUENCE YDGKKVVXVD LAEPVSTSGL AAAWLKRAQL TKPARLFVDY CREQLGK 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.929 175.900 0.048 0.000 1.272 4 Y CA 0.000 58.137 58.100 0.062 0.000 1.940 4 Y CB 0.000 38.561 38.460 0.169 0.000 1.050 5 T N -1.432 113.212 114.554 0.150 0.000 2.952 5 T HA 0.655 5.004 4.350 -0.002 0.000 0.286 5 T C 1.151 175.942 174.700 0.153 0.000 1.024 5 T CA -0.377 61.755 62.100 0.053 0.000 1.029 5 T CB 1.247 70.132 68.868 0.029 0.000 1.094 5 T HN 1.680 nan 8.240 nan 0.000 0.515 6 L N 0.122 121.386 121.223 0.068 0.000 2.156 6 L HA 0.264 4.603 4.340 -0.002 0.000 0.208 6 L C 3.338 180.195 176.870 -0.022 0.000 1.095 6 L CA 2.148 57.027 54.840 0.065 0.000 0.770 6 L CB -2.623 39.457 42.059 0.036 0.000 0.914 6 L HN 1.083 nan 8.230 nan 0.000 0.439 7 R N -0.502 119.940 120.500 -0.097 0.000 2.091 7 R HA -0.110 4.229 4.340 -0.002 0.000 0.238 7 R C 2.457 178.506 176.300 -0.419 0.000 1.136 7 R CA 3.104 59.009 56.100 -0.324 0.000 0.959 7 R CB -1.756 28.379 30.300 -0.275 0.000 0.856 7 R HN 1.033 nan 8.270 nan 0.000 0.437 8 Q N -0.250 119.503 119.800 -0.078 0.000 2.050 8 Q HA 0.164 4.503 4.340 -0.002 0.000 0.202 8 Q C 2.916 179.012 176.000 0.159 0.000 0.980 8 Q CA 2.951 58.821 55.803 0.112 0.000 0.840 8 Q CB -1.435 27.416 28.738 0.189 0.000 0.898 8 Q HN 1.211 nan 8.270 nan 0.000 0.424 9 L N 0.348 121.656 121.223 0.142 0.000 2.083 9 L HA 0.088 4.427 4.340 -0.002 0.000 0.209 9 L C 2.954 179.911 176.870 0.144 0.000 1.083 9 L CA 3.262 58.209 54.840 0.179 0.000 0.752 9 L CB -2.217 39.926 42.059 0.140 0.000 0.899 9 L HN 0.803 nan 8.230 nan 0.000 0.433 10 K N -1.359 119.051 120.400 0.017 0.000 2.057 10 K HA -0.198 4.120 4.320 -0.002 0.000 0.207 10 K C 2.026 178.682 176.600 0.094 0.000 1.049 10 K CA 1.536 57.815 56.287 -0.013 0.000 0.931 10 K CB -1.260 31.161 32.500 -0.133 0.000 0.714 10 K HN 0.776 nan 8.250 nan 0.000 0.440 11 Y N -0.353 120.017 120.300 0.116 0.000 2.200 11 Y HA 0.003 4.551 4.550 -0.002 0.000 0.290 11 Y C 2.213 178.197 175.900 0.140 0.000 1.137 11 Y CA 0.548 58.713 58.100 0.107 0.000 1.163 11 Y CB -1.014 37.511 38.460 0.109 0.000 0.988 11 Y HN 0.368 nan 8.280 nan 0.000 0.518 12 F N -0.001 120.080 119.950 0.218 0.000 2.113 12 F HA -0.139 4.388 4.527 0.001 0.000 0.297 12 F C 2.135 178.036 175.800 0.169 0.000 1.103 12 F CA 1.049 59.144 58.000 0.158 0.000 1.248 12 F CB -0.875 38.203 39.000 0.130 0.000 0.999 12 F HN -0.190 nan 8.300 nan 0.000 0.475 13 V N 0.282 120.104 119.914 -0.153 0.000 2.392 13 V HA -0.325 3.794 4.120 -0.002 0.000 0.249 13 V C 2.317 178.374 176.094 -0.062 0.000 1.059 13 V CA 2.466 64.685 62.300 -0.134 0.000 1.051 13 V CB -1.159 30.674 31.823 0.016 0.000 0.658 13 V HN 0.484 nan 8.190 nan 0.000 0.455 14 T N -0.766 113.786 114.554 -0.004 0.000 2.857 14 T HA -0.087 4.262 4.350 -0.002 0.000 0.266 14 T C 2.093 176.771 174.700 -0.036 0.000 1.048 14 T CA 1.794 63.900 62.100 0.011 0.000 1.139 14 T CB -0.609 68.303 68.868 0.074 0.000 0.874 14 T HN 0.689 nan 8.240 nan 0.000 0.455 15 T N 1.268 115.798 114.554 -0.041 0.000 2.849 15 T HA -0.042 4.307 4.350 -0.002 0.000 0.270 15 T C 2.089 176.709 174.700 -0.134 0.000 1.066 15 T CA 1.286 63.347 62.100 -0.065 0.000 1.130 15 T CB -0.697 68.176 68.868 0.008 0.000 0.864 15 T HN 0.233 nan 8.240 nan 0.000 0.481 16 V N 0.739 120.513 119.914 -0.234 0.000 2.379 16 V HA -0.078 4.041 4.120 -0.002 0.000 0.243 16 V C 2.515 178.475 176.094 -0.223 0.000 1.035 16 V CA 1.502 63.625 62.300 -0.296 0.000 1.035 16 V CB -0.452 30.959 31.823 -0.687 0.000 0.673 16 V HN 0.605 nan 8.190 nan 0.000 0.457 17 E N -0.508 119.593 120.200 -0.164 0.000 2.110 17 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 17 E C 0.910 177.475 176.600 -0.059 0.000 0.988 17 E CA 1.110 57.461 56.400 -0.081 0.000 0.804 17 E CB -0.074 29.617 29.700 -0.015 0.000 0.745 17 E HN 0.601 nan 8.360 nan 0.000 0.458 18 C N -0.445 118.819 119.300 -0.060 0.000 2.325 18 C HA 0.461 4.920 4.460 -0.002 0.000 0.370 18 C C 1.978 176.927 174.990 -0.069 0.000 1.217 18 C CA -0.607 58.380 59.018 -0.051 0.000 2.254 18 C CB 0.780 28.495 27.740 -0.042 0.000 2.282 18 C HN 0.435 nan 8.230 nan 0.000 0.564 19 G N 0.171 108.933 108.800 -0.063 0.000 2.454 19 G HA2 0.341 4.300 3.960 -0.002 0.000 0.214 19 G HA3 0.341 4.300 3.960 -0.002 0.000 0.214 19 G C 0.722 175.542 174.900 -0.134 0.000 1.217 19 G CA 1.158 46.213 45.100 -0.075 0.000 0.799 19 G HN 1.070 nan 8.290 nan 0.000 0.538 20 S N -0.989 114.642 115.700 -0.116 0.000 2.730 20 S HA 0.584 5.053 4.470 -0.002 0.000 0.284 20 S C 1.261 175.788 174.600 -0.121 0.000 1.153 20 S CA 0.092 58.208 58.200 -0.140 0.000 0.995 20 S CB 1.240 64.379 63.200 -0.101 0.000 1.058 20 S HN 0.554 nan 8.310 nan 0.000 0.552 21 V N 0.588 120.431 119.914 -0.118 0.000 2.407 21 V HA -0.021 4.098 4.120 -0.002 0.000 0.248 21 V C 2.411 178.461 176.094 -0.074 0.000 1.055 21 V CA 2.785 65.033 62.300 -0.086 0.000 1.049 21 V CB -0.955 30.821 31.823 -0.078 0.000 0.662 21 V HN 0.967 nan 8.190 nan 0.000 0.455 22 A N -0.292 122.486 122.820 -0.070 0.000 1.902 22 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 22 A C 2.279 179.834 177.584 -0.048 0.000 1.181 22 A CA 2.346 54.349 52.037 -0.056 0.000 0.623 22 A CB -1.061 17.909 19.000 -0.050 0.000 0.818 22 A HN 0.775 nan 8.150 nan 0.000 0.443 23 E N -0.293 119.877 120.200 -0.051 0.000 2.051 23 E HA 0.013 4.362 4.350 -0.002 0.000 0.192 23 E C 2.290 178.869 176.600 -0.034 0.000 0.991 23 E CA 1.996 58.372 56.400 -0.041 0.000 0.799 23 E CB -1.161 28.512 29.700 -0.044 0.000 0.748 23 E HN 1.009 nan 8.360 nan 0.000 0.449 24 A N 0.693 123.489 122.820 -0.040 0.000 1.930 24 A HA 0.158 4.477 4.320 -0.002 0.000 0.217 24 A C 2.916 180.486 177.584 -0.024 0.000 1.175 24 A CA 2.539 54.562 52.037 -0.025 0.000 0.627 24 A CB -0.920 18.065 19.000 -0.024 0.000 0.815 24 A HN 0.854 nan 8.150 nan 0.000 0.443 25 S N -0.236 115.436 115.700 -0.047 0.000 2.370 25 S HA -0.142 4.327 4.470 -0.002 0.000 0.226 25 S C 2.255 176.836 174.600 -0.032 0.000 1.033 25 S CA 2.759 60.925 58.200 -0.057 0.000 1.011 25 S CB -0.655 62.506 63.200 -0.066 0.000 0.852 25 S HN 0.824 nan 8.310 nan 0.000 0.457 26 R N 0.278 120.763 120.500 -0.025 0.000 2.115 26 R HA 0.160 4.499 4.340 -0.002 0.000 0.230 26 R C 2.595 178.892 176.300 -0.004 0.000 1.111 26 R CA 2.215 58.306 56.100 -0.015 0.000 0.976 26 R CB -1.796 28.494 30.300 -0.016 0.000 0.870 26 R HN 0.772 nan 8.270 nan 0.000 0.445 27 K N 0.571 120.970 120.400 -0.001 0.000 2.057 27 K HA 0.237 4.556 4.320 -0.002 0.000 0.206 27 K C 2.142 178.757 176.600 0.024 0.000 1.050 27 K CA 1.433 57.726 56.287 0.010 0.000 0.935 27 K CB -0.456 32.050 32.500 0.011 0.000 0.715 27 K HN 0.428 nan 8.250 nan 0.000 0.439 28 L N -1.254 119.990 121.223 0.035 0.000 2.592 28 L HA 0.169 4.508 4.340 -0.002 0.000 0.227 28 L C 1.417 178.320 176.870 0.054 0.000 1.127 28 L CA 0.606 55.486 54.840 0.066 0.000 0.884 28 L CB -0.304 41.833 42.059 0.130 0.000 1.065 28 L HN 0.689 nan 8.230 nan 0.000 0.457 29 Y N -1.357 118.958 120.300 0.025 0.000 3.929 29 Y HA -0.236 4.313 4.550 -0.002 0.000 0.225 29 Y C 0.037 175.945 175.900 0.014 0.000 1.200 29 Y CA 0.294 58.404 58.100 0.017 0.000 1.791 29 Y CB -3.090 35.385 38.460 0.024 0.000 1.561 29 Y HN 0.185 nan 8.280 nan 0.000 0.657 30 I N -0.320 120.246 120.570 -0.006 0.000 2.603 30 I HA 0.987 5.156 4.170 -0.002 0.000 0.300 30 I C 0.618 176.682 176.117 -0.088 0.000 1.017 30 I CA -1.605 59.669 61.300 -0.043 0.000 1.098 30 I CB 1.056 39.006 38.000 -0.084 0.000 1.279 30 I HN 2.305 nan 8.210 nan 0.000 0.437 31 A N 3.527 126.296 122.820 -0.085 0.000 2.488 31 A HA 0.620 4.939 4.320 -0.002 0.000 0.249 31 A C 0.769 178.284 177.584 -0.116 0.000 1.083 31 A CA 0.625 52.614 52.037 -0.079 0.000 0.768 31 A CB -0.480 18.488 19.000 -0.053 0.000 1.017 31 A HN 2.428 nan 8.150 nan 0.000 0.496 35 I N 2.261 122.626 120.570 -0.341 0.000 2.286 35 I HA -0.107 4.062 4.170 -0.002 0.000 0.248 35 I C 2.544 178.617 176.117 -0.073 0.000 1.115 35 I CA 1.605 62.689 61.300 -0.360 0.000 1.392 35 I CB 0.050 37.818 38.000 -0.386 0.000 1.065 35 I HN 0.468 nan 8.210 nan 0.000 0.418 36 S N -0.137 115.526 115.700 -0.061 0.000 2.383 36 S HA -0.173 4.295 4.470 -0.002 0.000 0.227 36 S C 2.211 176.823 174.600 0.020 0.000 1.026 36 S CA 1.896 60.090 58.200 -0.011 0.000 0.981 36 S CB -0.562 62.623 63.200 -0.026 0.000 0.818 36 S HN 0.605 nan 8.310 nan 0.000 0.472 37 T N 0.353 114.918 114.554 0.018 0.000 2.915 37 T HA 0.267 4.616 4.350 -0.002 0.000 0.269 37 T C 1.889 176.636 174.700 0.080 0.000 1.071 37 T CA 1.652 63.777 62.100 0.042 0.000 1.132 37 T CB -0.596 68.293 68.868 0.036 0.000 0.878 37 T HN 0.457 nan 8.240 nan 0.000 0.479 38 A N 0.772 123.662 122.820 0.117 0.000 1.898 38 A HA 0.376 4.695 4.320 -0.002 0.000 0.216 38 A C 2.799 180.481 177.584 0.162 0.000 1.181 38 A CA 1.981 54.133 52.037 0.192 0.000 0.620 38 A CB -1.040 18.175 19.000 0.359 0.000 0.819 38 A HN 0.789 nan 8.150 nan 0.000 0.442 39 V N -0.432 119.569 119.914 0.144 0.000 2.283 39 V HA -0.045 4.074 4.120 -0.002 0.000 0.243 39 V C 2.725 178.853 176.094 0.056 0.000 1.039 39 V CA 3.566 65.931 62.300 0.108 0.000 1.016 39 V CB -1.632 30.277 31.823 0.144 0.000 0.650 39 V HN 0.585 nan 8.190 nan 0.000 0.449 40 K N 0.513 120.948 120.400 0.058 0.000 2.160 40 K HA -0.070 4.249 4.320 -0.002 0.000 0.206 40 K C 2.407 179.035 176.600 0.048 0.000 1.047 40 K CA 2.281 58.595 56.287 0.044 0.000 0.930 40 K CB -1.737 30.786 32.500 0.038 0.000 0.720 40 K HN 0.985 nan 8.250 nan 0.000 0.450 41 G N 0.471 109.309 108.800 0.063 0.000 2.394 41 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.214 41 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.214 41 G C 1.793 176.746 174.900 0.088 0.000 1.176 41 G CA 0.830 45.973 45.100 0.072 0.000 0.786 41 G HN 0.418 nan 8.290 nan 0.000 0.533 42 L N 0.768 122.048 121.223 0.095 0.000 2.083 42 L HA -0.017 4.322 4.340 -0.002 0.000 0.209 42 L C 3.447 180.379 176.870 0.103 0.000 1.083 42 L CA 1.690 56.602 54.840 0.119 0.000 0.752 42 L CB -0.615 41.443 42.059 -0.001 0.000 0.899 42 L HN 0.449 nan 8.230 nan 0.000 0.433 43 E N 0.467 120.684 120.200 0.029 0.000 2.031 43 E HA -0.270 4.079 4.350 -0.002 0.000 0.193 43 E C 2.180 178.813 176.600 0.056 0.000 0.994 43 E CA 1.821 58.236 56.400 0.024 0.000 0.800 43 E CB -1.142 28.565 29.700 0.012 0.000 0.752 43 E HN 0.644 nan 8.360 nan 0.000 0.447 44 E N 0.223 120.452 120.200 0.048 0.000 2.072 44 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 44 E C 2.372 178.989 176.600 0.029 0.000 0.985 44 E CA 1.722 58.144 56.400 0.035 0.000 0.801 44 E CB -1.059 28.657 29.700 0.027 0.000 0.750 44 E HN 0.531 nan 8.360 nan 0.000 0.452 45 S N -1.323 114.402 115.700 0.040 0.000 2.359 45 S HA 0.042 4.511 4.470 -0.002 0.000 0.224 45 S C 0.674 175.197 174.600 -0.128 0.000 1.035 45 S CA 0.921 59.104 58.200 -0.029 0.000 1.018 45 S CB -0.381 62.828 63.200 0.014 0.000 0.876 45 S HN 0.417 nan 8.310 nan 0.000 0.448 49 Q N 2.114 121.909 119.800 -0.009 0.000 2.406 49 Q HA 0.870 5.209 4.340 -0.002 0.000 0.242 49 Q C 0.789 176.782 176.000 -0.012 0.000 1.036 49 Q CA 0.703 56.505 55.803 -0.001 0.000 0.904 49 Q CB 0.516 29.258 28.738 0.005 0.000 1.244 49 Q HN 2.721 nan 8.270 nan 0.000 0.478 50 L N 1.844 123.058 121.223 -0.015 0.000 1.971 50 L HA 0.519 4.858 4.340 -0.002 0.000 0.208 50 L C 1.327 178.263 176.870 0.110 0.000 1.083 50 L CA 1.579 56.416 54.840 -0.005 0.000 0.753 50 L CB -1.011 40.961 42.059 -0.146 0.000 0.893 50 L HN 0.838 nan 8.230 nan 0.000 0.436 62 T N -0.269 114.153 114.554 -0.221 0.000 2.828 62 T HA 0.567 4.916 4.350 -0.002 0.000 0.290 62 T C -1.281 173.369 174.700 -0.082 0.000 1.019 62 T CA -0.568 61.452 62.100 -0.134 0.000 1.031 62 T CB 1.025 69.844 68.868 -0.081 0.000 1.001 62 T HN 0.643 nan 8.240 nan 0.000 0.531 63 P HA -0.082 nan 4.420 nan 0.000 0.216 63 P C 1.704 178.991 177.300 -0.022 0.000 1.153 63 P CA 1.751 64.829 63.100 -0.037 0.000 0.858 63 P CB -0.383 31.297 31.700 -0.033 0.000 0.789 64 A N -0.404 122.400 122.820 -0.027 0.000 1.902 64 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 64 A C 2.486 180.055 177.584 -0.024 0.000 1.181 64 A CA 2.059 54.080 52.037 -0.026 0.000 0.623 64 A CB -1.797 17.185 19.000 -0.029 0.000 0.818 64 A HN 0.292 nan 8.150 nan 0.000 0.443 65 G N -0.755 108.037 108.800 -0.014 0.000 2.403 65 G HA2 0.086 4.045 3.960 -0.002 0.000 0.216 65 G HA3 0.086 4.045 3.960 -0.002 0.000 0.216 65 G C 1.688 176.671 174.900 0.139 0.000 1.154 65 G CA 1.232 46.352 45.100 0.033 0.000 0.784 65 G HN 0.753 nan 8.290 nan 0.000 0.538 66 A N 0.811 123.681 122.820 0.085 0.000 1.930 66 A HA 0.154 4.473 4.320 -0.002 0.000 0.217 66 A C 2.688 180.361 177.584 0.147 0.000 1.175 66 A CA 2.414 54.525 52.037 0.123 0.000 0.627 66 A CB -0.715 18.308 19.000 0.040 0.000 0.815 66 A HN 0.487 nan 8.150 nan 0.000 0.443 67 R N -1.854 118.687 120.500 0.068 0.000 2.120 67 R HA 0.010 4.349 4.340 -0.002 0.000 0.234 67 R C 2.477 178.791 176.300 0.022 0.000 1.123 67 R CA 2.219 58.339 56.100 0.034 0.000 0.975 67 R CB -2.229 28.070 30.300 -0.002 0.000 0.866 67 R HN 1.045 nan 8.270 nan 0.000 0.446 68 F N -0.447 119.518 119.950 0.025 0.000 2.206 68 F HA 0.023 4.549 4.527 -0.002 0.000 0.298 68 F C 2.388 178.272 175.800 0.139 0.000 1.090 68 F CA 1.427 59.408 58.000 -0.032 0.000 1.323 68 F CB -1.036 37.871 39.000 -0.156 0.000 1.028 68 F HN 0.491 nan 8.300 nan 0.000 0.492 69 Y N 1.562 121.981 120.300 0.199 0.000 2.181 69 Y HA -0.065 4.485 4.550 -0.000 0.000 0.288 69 Y C 2.667 178.600 175.900 0.054 0.000 1.146 69 Y CA 2.837 61.059 58.100 0.203 0.000 1.164 69 Y CB -1.011 37.504 38.460 0.091 0.000 0.982 69 Y HN 0.327 nan 8.280 nan 0.000 0.515 70 R N 0.662 121.133 120.500 -0.049 0.000 2.070 70 R HA -0.105 4.234 4.340 -0.002 0.000 0.233 70 R C 2.271 178.478 176.300 -0.155 0.000 1.137 70 R CA 2.099 58.108 56.100 -0.152 0.000 0.945 70 R CB -1.505 28.781 30.300 -0.023 0.000 0.845 70 R HN 0.335 nan 8.270 nan 0.000 0.430 71 K N -0.245 120.099 120.400 -0.094 0.000 2.057 71 K HA 0.076 4.395 4.320 -0.002 0.000 0.207 71 K C 2.676 179.213 176.600 -0.105 0.000 1.049 71 K CA 1.137 57.369 56.287 -0.091 0.000 0.931 71 K CB -0.868 31.578 32.500 -0.090 0.000 0.714 71 K HN 0.748 nan 8.250 nan 0.000 0.440 72 A N 0.810 123.563 122.820 -0.111 0.000 1.972 72 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 72 A C 2.499 180.018 177.584 -0.109 0.000 1.169 72 A CA 2.247 54.233 52.037 -0.084 0.000 0.635 72 A CB -1.029 17.981 19.000 0.016 0.000 0.810 72 A HN 0.578 nan 8.150 nan 0.000 0.446 73 Q N -1.575 118.096 119.800 -0.216 0.000 2.119 73 Q HA -0.055 4.284 4.340 -0.002 0.000 0.201 73 Q C 2.025 177.955 176.000 -0.117 0.000 0.972 73 Q CA 2.525 58.194 55.803 -0.223 0.000 0.847 73 Q CB -1.502 27.008 28.738 -0.379 0.000 0.903 73 Q HN 0.986 nan 8.270 nan 0.000 0.433 74 E N 0.183 120.324 120.200 -0.098 0.000 2.077 74 E HA 0.114 4.463 4.350 -0.002 0.000 0.193 74 E C 2.481 179.069 176.600 -0.020 0.000 0.989 74 E CA 2.364 58.735 56.400 -0.049 0.000 0.800 74 E CB -1.461 28.213 29.700 -0.044 0.000 0.746 74 E HN 1.252 nan 8.360 nan 0.000 0.452 75 L N 0.120 121.331 121.223 -0.021 0.000 2.046 75 L HA 0.159 4.498 4.340 -0.002 0.000 0.208 75 L C 3.003 179.891 176.870 0.030 0.000 1.077 75 L CA 2.267 57.115 54.840 0.013 0.000 0.747 75 L CB -1.305 40.769 42.059 0.024 0.000 0.896 75 L HN 0.505 nan 8.230 nan 0.000 0.432 76 L N -1.149 120.084 121.223 0.017 0.000 2.156 76 L HA -0.014 4.325 4.340 -0.002 0.000 0.208 76 L C 2.100 179.007 176.870 0.062 0.000 1.095 76 L CA 0.543 55.404 54.840 0.035 0.000 0.770 76 L CB -0.285 41.778 42.059 0.008 0.000 0.914 76 L HN 0.578 nan 8.230 nan 0.000 0.439 80 H N 0.807 119.924 119.070 0.078 0.000 2.357 80 H HA 0.024 4.580 4.556 -0.000 0.000 0.301 80 H C 1.904 177.260 175.328 0.046 0.000 1.082 80 H CA 2.183 58.261 56.048 0.050 0.000 1.342 80 H CB 0.146 29.922 29.762 0.023 0.000 1.389 80 H HN 0.406 nan 8.280 nan 0.000 0.511 81 E N -0.030 120.143 120.200 -0.045 0.000 2.058 81 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 81 E C 2.107 178.676 176.600 -0.052 0.000 0.997 81 E CA 1.293 57.634 56.400 -0.099 0.000 0.801 81 E CB -0.529 29.178 29.700 0.013 0.000 0.746 81 E HN 0.536 nan 8.360 nan 0.000 0.450 82 F N 1.793 121.695 119.950 -0.080 0.000 2.134 82 F HA -0.140 4.385 4.527 -0.002 0.000 0.299 82 F C 2.375 178.132 175.800 -0.072 0.000 1.097 82 F CA 2.001 59.966 58.000 -0.059 0.000 1.264 82 F CB -0.243 38.740 39.000 -0.027 0.000 1.001 82 F HN 0.057 nan 8.300 nan 0.000 0.479 83 E N 0.048 120.195 120.200 -0.088 0.000 2.118 83 E HA -0.283 4.066 4.350 -0.002 0.000 0.195 83 E C 2.303 178.748 176.600 -0.258 0.000 0.992 83 E CA 1.893 58.189 56.400 -0.173 0.000 0.804 83 E CB -0.232 29.463 29.700 -0.009 0.000 0.741 83 E HN 0.634 nan 8.360 nan 0.000 0.458 84 Q N 0.304 119.932 119.800 -0.286 0.000 2.096 84 Q HA 0.013 4.352 4.340 -0.002 0.000 0.197 84 Q C 0.972 176.826 176.000 -0.243 0.000 0.964 84 Q CA 1.370 57.009 55.803 -0.274 0.000 0.838 84 Q CB -0.296 28.234 28.738 -0.348 0.000 0.906 84 Q HN 0.213 nan 8.270 nan 0.000 0.444 88 A N -0.768 122.001 122.820 -0.084 0.000 1.871 88 A HA 0.406 4.725 4.320 -0.002 0.000 0.211 88 A C 1.860 179.419 177.584 -0.042 0.000 1.207 88 A CA 2.467 54.462 52.037 -0.070 0.000 0.620 88 A CB -0.135 18.815 19.000 -0.083 0.000 0.860 88 A HN 2.292 nan 8.150 nan 0.000 0.450 89 D N -3.417 116.967 120.400 -0.026 0.000 3.006 89 D HA -0.059 4.580 4.640 -0.002 0.000 0.205 89 D C 0.354 176.651 176.300 -0.005 0.000 1.075 89 D CA 1.817 55.812 54.000 -0.010 0.000 1.000 89 D CB -2.768 38.026 40.800 -0.010 0.000 1.097 89 D HN 1.430 nan 8.370 nan 0.000 0.426 90 N N -0.404 118.288 118.700 -0.012 0.000 2.482 90 N HA 0.575 5.314 4.740 -0.002 0.000 0.260 90 N C 0.273 175.794 175.510 0.019 0.000 1.236 90 N CA 1.095 54.146 53.050 0.000 0.000 0.938 90 N CB 0.323 38.797 38.487 -0.020 0.000 1.128 90 N HN 1.494 nan 8.380 nan 0.000 0.448 91 D N -0.796 119.626 120.400 0.036 0.000 2.351 91 D HA 0.581 5.220 4.640 -0.002 0.000 0.251 91 D C 0.713 177.042 176.300 0.048 0.000 1.137 91 D CA 0.138 54.162 54.000 0.039 0.000 0.879 91 D CB 0.374 41.197 40.800 0.039 0.000 1.181 91 D HN 1.301 nan 8.370 nan 0.000 0.448 92 V N 2.437 122.376 119.914 0.042 0.000 2.377 92 V HA 0.391 4.510 4.120 -0.002 0.000 0.254 92 V C 0.384 176.503 176.094 0.041 0.000 1.060 92 V CA -0.114 62.214 62.300 0.046 0.000 1.068 92 V CB -0.187 31.666 31.823 0.050 0.000 1.113 92 V HN 0.643 nan 8.190 nan 0.000 0.484 93 I N 4.921 125.523 120.570 0.053 0.000 2.325 93 I HA 0.700 4.869 4.170 -0.002 0.000 0.291 93 I C 0.506 176.634 176.117 0.018 0.000 1.019 93 I CA -0.154 61.160 61.300 0.023 0.000 1.302 93 I CB 0.794 38.789 38.000 -0.008 0.000 1.401 93 I HN 0.730 nan 8.210 nan 0.000 0.485 94 A N 4.294 127.119 122.820 0.008 0.000 2.532 94 A HA 1.013 5.332 4.320 -0.002 0.000 0.290 94 A C -0.112 177.474 177.584 0.003 0.000 1.143 94 A CA -0.066 51.978 52.037 0.012 0.000 0.728 94 A CB 2.029 21.038 19.000 0.015 0.000 1.317 94 A HN 1.076 nan 8.150 nan 0.000 0.414 95 G N -2.463 106.339 108.800 0.004 0.000 2.355 95 G HA2 0.643 4.602 3.960 -0.002 0.000 0.619 95 G HA3 0.643 4.602 3.960 -0.002 0.000 0.619 95 G C -0.724 174.172 174.900 -0.006 0.000 1.337 95 G CA 0.520 45.617 45.100 -0.005 0.000 0.993 95 G HN 2.012 nan 8.290 nan 0.000 0.599 96 Q N -0.682 119.107 119.800 -0.018 0.000 2.274 96 Q HA 0.865 5.204 4.340 -0.002 0.000 0.260 96 Q C 0.281 176.251 176.000 -0.051 0.000 0.974 96 Q CA -0.299 55.487 55.803 -0.029 0.000 0.876 96 Q CB 1.525 30.248 28.738 -0.025 0.000 1.297 96 Q HN 2.036 nan 8.270 nan 0.000 0.446 97 I N -1.210 119.307 120.570 -0.088 0.000 2.499 97 I HA 0.587 4.756 4.170 -0.002 0.000 0.288 97 I C -1.356 174.678 176.117 -0.139 0.000 1.048 97 I CA -1.014 60.205 61.300 -0.135 0.000 1.062 97 I CB 2.580 40.438 38.000 -0.237 0.000 1.238 97 I HN 0.470 nan 8.210 nan 0.000 0.426 98 D N 7.120 127.484 120.400 -0.060 0.000 2.329 98 D HA 0.529 5.168 4.640 -0.002 0.000 0.232 98 D C -0.722 175.589 176.300 0.018 0.000 1.088 98 D CA -0.054 53.965 54.000 0.032 0.000 0.835 98 D CB 2.708 43.593 40.800 0.143 0.000 1.078 98 D HN 0.362 nan 8.370 nan 0.000 0.495 99 I N 1.601 122.080 120.570 -0.150 0.000 2.436 99 I HA 0.312 4.481 4.170 -0.002 0.000 0.289 99 I C 0.828 176.570 176.117 -0.624 0.000 1.010 99 I CA -0.497 60.577 61.300 -0.378 0.000 1.098 99 I CB 2.104 39.801 38.000 -0.505 0.000 1.266 99 I HN 0.204 nan 8.210 nan 0.000 0.434 100 G N 3.814 111.980 108.800 -1.057 0.000 2.412 100 G HA2 0.592 4.551 3.960 -0.002 0.000 0.318 100 G HA3 0.592 4.551 3.960 -0.002 0.000 0.318 100 G C -1.357 173.234 174.900 -0.515 0.000 1.146 100 G CA -0.402 43.992 45.100 -1.177 0.000 0.882 100 G HN 0.710 nan 8.290 nan 0.000 0.501 101 C N 2.159 121.296 119.300 -0.271 0.000 2.880 101 C HA 0.622 5.081 4.460 -0.002 0.000 0.320 101 C C -0.466 174.575 174.990 0.086 0.000 1.176 101 C CA -1.297 57.707 59.018 -0.024 0.000 1.390 101 C CB 0.606 28.359 27.740 0.022 0.000 1.846 101 C HN 0.709 nan 8.230 nan 0.000 0.478 102 F N 4.310 124.281 119.950 0.036 0.000 2.571 102 F HA 0.156 4.682 4.527 -0.001 0.000 0.390 102 F C 1.512 177.360 175.800 0.079 0.000 1.043 102 F CA 0.847 58.881 58.000 0.057 0.000 1.164 102 F CB 0.389 39.414 39.000 0.041 0.000 1.049 102 F HN 0.891 nan 8.300 nan 0.000 0.552 103 E N 2.231 122.204 120.200 -0.379 0.000 2.132 103 E HA -0.335 4.014 4.350 -0.002 0.000 0.218 103 E C 1.847 178.386 176.600 -0.101 0.000 1.058 103 E CA 2.933 59.191 56.400 -0.238 0.000 0.882 103 E CB -0.079 29.436 29.700 -0.308 0.000 0.774 103 E HN 0.832 nan 8.360 nan 0.000 0.467 104 T N -0.140 114.340 114.554 -0.124 0.000 2.833 104 T HA -0.133 4.216 4.350 -0.002 0.000 0.269 104 T C 1.921 176.727 174.700 0.177 0.000 1.054 104 T CA 1.500 63.657 62.100 0.095 0.000 1.135 104 T CB -0.138 68.883 68.868 0.256 0.000 0.869 104 T HN 0.256 nan 8.240 nan 0.000 0.466 105 V N -1.014 119.072 119.914 0.288 0.000 3.660 105 V HA 0.615 4.734 4.120 -0.002 0.000 0.276 105 V C 2.418 178.605 176.094 0.156 0.000 1.317 105 V CA 0.284 62.705 62.300 0.202 0.000 1.097 105 V CB -0.922 31.114 31.823 0.355 0.000 0.863 105 V HN 0.352 nan 8.190 nan 0.000 0.438 106 A N 1.733 124.650 122.820 0.162 0.000 1.883 106 A HA -0.034 4.285 4.320 -0.002 0.000 0.217 106 A C 0.614 178.259 177.584 0.102 0.000 1.186 106 A CA 2.367 54.490 52.037 0.143 0.000 0.624 106 A CB -1.886 17.166 19.000 0.086 0.000 0.822 106 A HN 0.627 nan 8.150 nan 0.000 0.444 107 P HA -0.077 nan 4.420 nan 0.000 0.223 107 P C 1.466 178.771 177.300 0.008 0.000 1.151 107 P CA 0.581 63.706 63.100 0.041 0.000 0.787 107 P CB 0.014 31.737 31.700 0.039 0.000 0.788 108 L N -2.137 119.035 121.223 -0.085 0.000 2.068 108 L HA -0.029 4.310 4.340 -0.002 0.000 0.204 108 L C 1.829 178.625 176.870 -0.123 0.000 1.076 108 L CA 2.054 56.763 54.840 -0.218 0.000 0.753 108 L CB -0.997 40.726 42.059 -0.559 0.000 0.910 108 L HN -0.106 nan 8.230 nan 0.000 0.439 109 Y N -2.199 118.173 120.300 0.120 0.000 2.464 109 Y HA 0.142 4.691 4.550 -0.001 0.000 0.288 109 Y C 2.091 178.077 175.900 0.143 0.000 1.133 109 Y CA 0.237 58.407 58.100 0.117 0.000 1.223 109 Y CB -0.668 37.857 38.460 0.109 0.000 1.187 109 Y HN 0.034 nan 8.280 nan 0.000 0.539 110 L N 0.877 122.290 121.223 0.317 0.000 2.056 110 L HA -0.008 4.331 4.340 -0.002 0.000 0.207 110 L C -0.854 176.151 176.870 0.224 0.000 1.078 110 L CA 1.699 56.708 54.840 0.281 0.000 0.749 110 L CB -1.470 40.721 42.059 0.220 0.000 0.901 110 L HN 0.001 nan 8.230 nan 0.000 0.433 111 P HA -0.116 nan 4.420 nan 0.000 0.215 111 P C 1.596 178.993 177.300 0.163 0.000 1.153 111 P CA 1.783 64.966 63.100 0.140 0.000 0.853 111 P CB -0.321 31.439 31.700 0.100 0.000 0.788 112 G N -0.345 108.556 108.800 0.168 0.000 2.418 112 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 112 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 112 G C 1.552 176.599 174.900 0.245 0.000 1.158 112 G CA 0.470 45.675 45.100 0.175 0.000 0.771 112 G HN 0.208 nan 8.290 nan 0.000 0.545 113 L N 0.037 121.429 121.223 0.282 0.000 2.012 113 L HA -0.059 4.280 4.340 -0.002 0.000 0.210 113 L C 2.892 180.071 176.870 0.515 0.000 1.073 113 L CA 0.914 55.983 54.840 0.381 0.000 0.748 113 L CB -0.337 41.919 42.059 0.328 0.000 0.891 113 L HN 0.205 nan 8.230 nan 0.000 0.431 114 I N -0.409 120.405 120.570 0.406 0.000 2.179 114 I HA -0.298 3.871 4.170 -0.002 0.000 0.242 114 I C 2.794 179.094 176.117 0.306 0.000 1.088 114 I CA 1.172 62.687 61.300 0.358 0.000 1.357 114 I CB -0.456 37.670 38.000 0.210 0.000 1.051 114 I HN 0.223 nan 8.210 nan 0.000 0.409 115 A N 0.951 123.914 122.820 0.238 0.000 1.883 115 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 115 A C 2.436 180.136 177.584 0.193 0.000 1.186 115 A CA 2.031 54.176 52.037 0.180 0.000 0.624 115 A CB -1.483 17.602 19.000 0.141 0.000 0.822 115 A HN 0.463 nan 8.150 nan 0.000 0.444 116 G N -1.393 107.567 108.800 0.268 0.000 2.433 116 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.216 116 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.216 116 G C 1.465 176.443 174.900 0.130 0.000 1.186 116 G CA 1.142 46.410 45.100 0.280 0.000 0.779 116 G HN 0.422 nan 8.290 nan 0.000 0.543 117 F N 2.556 122.500 119.950 -0.010 0.000 2.095 117 F HA -0.107 4.419 4.527 -0.003 0.000 0.298 117 F C 3.158 178.954 175.800 -0.007 0.000 1.104 117 F CA 2.468 60.356 58.000 -0.187 0.000 1.232 117 F CB -0.480 38.600 39.000 0.134 0.000 0.987 117 F HN 0.204 nan 8.300 nan 0.000 0.475 118 R N 0.127 120.726 120.500 0.164 0.000 2.127 118 R HA -0.199 4.140 4.340 -0.002 0.000 0.238 118 R C 2.076 178.365 176.300 -0.018 0.000 1.134 118 R CA 2.064 58.212 56.100 0.079 0.000 0.975 118 R CB -1.552 28.821 30.300 0.122 0.000 0.865 118 R HN 0.609 nan 8.270 nan 0.000 0.447 119 Q N -1.062 118.713 119.800 -0.042 0.000 2.123 119 Q HA 0.119 4.458 4.340 -0.002 0.000 0.199 119 Q C 2.638 178.494 176.000 -0.241 0.000 0.966 119 Q CA 1.167 56.918 55.803 -0.087 0.000 0.845 119 Q CB -0.047 28.668 28.738 -0.038 0.000 0.907 119 Q HN 0.686 nan 8.270 nan 0.000 0.439 120 A N -0.226 122.348 122.820 -0.410 0.000 1.929 120 A HA -0.096 4.223 4.320 -0.002 0.000 0.216 120 A C 0.107 177.057 177.584 -1.057 0.000 1.176 120 A CA 0.969 52.538 52.037 -0.780 0.000 0.628 120 A CB 0.011 18.392 19.000 -1.032 0.000 0.816 120 A HN 0.395 nan 8.150 nan 0.000 0.444 121 Y N -1.351 118.642 120.300 -0.512 0.000 2.592 121 Y HA 0.313 4.862 4.550 -0.002 0.000 0.354 121 Y C -2.074 173.661 175.900 -0.275 0.000 1.063 121 Y CA -1.954 55.882 58.100 -0.441 0.000 1.205 121 Y CB 1.063 39.111 38.460 -0.686 0.000 1.106 121 Y HN 0.143 nan 8.280 nan 0.000 0.649 122 P HA -0.079 nan 4.420 nan 0.000 0.228 122 P C 1.437 178.777 177.300 0.067 0.000 1.151 122 P CA 1.147 64.259 63.100 0.020 0.000 0.770 122 P CB 0.311 31.984 31.700 -0.045 0.000 0.786 123 G N -0.343 108.481 108.800 0.040 0.000 2.813 123 G HA2 0.055 4.014 3.960 -0.002 0.000 0.209 123 G HA3 0.055 4.014 3.960 -0.002 0.000 0.209 123 G C 0.356 175.284 174.900 0.046 0.000 1.150 123 G CA 0.069 45.198 45.100 0.048 0.000 0.785 123 G HN 0.182 nan 8.290 nan 0.000 0.535 124 V N 1.326 121.273 119.914 0.056 0.000 2.350 124 V HA 0.576 4.695 4.120 -0.002 0.000 0.276 124 V C 0.248 176.390 176.094 0.080 0.000 1.028 124 V CA -0.609 61.737 62.300 0.076 0.000 0.860 124 V CB 0.610 32.527 31.823 0.157 0.000 0.990 124 V HN 0.433 nan 8.190 nan 0.000 0.453 125 E N 5.940 126.163 120.200 0.038 0.000 2.223 125 E HA 0.565 4.914 4.350 -0.002 0.000 0.282 125 E C -0.489 176.103 176.600 -0.013 0.000 1.046 125 E CA -0.292 56.118 56.400 0.016 0.000 0.857 125 E CB 0.950 30.648 29.700 -0.003 0.000 1.055 125 E HN 0.681 nan 8.360 nan 0.000 0.409 126 I N 2.681 123.238 120.570 -0.022 0.000 2.382 126 I HA 0.336 4.505 4.170 -0.002 0.000 0.286 126 I C -0.033 176.034 176.117 -0.084 0.000 1.002 126 I CA -0.898 60.339 61.300 -0.105 0.000 1.135 126 I CB 1.837 39.755 38.000 -0.138 0.000 1.288 126 I HN 0.349 nan 8.210 nan 0.000 0.448 127 R N 6.430 126.875 120.500 -0.093 0.000 2.338 127 R HA 0.670 5.009 4.340 -0.002 0.000 0.317 127 R C -0.352 175.909 176.300 -0.065 0.000 0.968 127 R CA -0.540 55.532 56.100 -0.047 0.000 0.849 127 R CB 1.780 32.075 30.300 -0.007 0.000 1.128 127 R HN 0.692 nan 8.270 nan 0.000 0.448 128 I N -0.670 119.871 120.570 -0.048 0.000 2.693 128 I HA 0.841 5.010 4.170 -0.002 0.000 0.303 128 I C -0.274 175.832 176.117 -0.017 0.000 1.025 128 I CA -1.344 59.910 61.300 -0.076 0.000 1.086 128 I CB 2.376 40.329 38.000 -0.078 0.000 1.268 128 I HN 0.449 nan 8.210 nan 0.000 0.440 129 R N 4.092 124.557 120.500 -0.059 0.000 2.510 129 R HA 0.303 4.642 4.340 -0.002 0.000 0.294 129 R C -1.579 174.682 176.300 -0.066 0.000 1.056 129 R CA -0.579 55.523 56.100 0.003 0.000 0.918 129 R CB 0.824 31.231 30.300 0.178 0.000 1.187 129 R HN 0.865 nan 8.270 nan 0.000 0.437 130 D N 2.383 122.770 120.400 -0.022 0.000 2.350 130 D HA 0.539 5.178 4.640 -0.002 0.000 0.249 130 D C -0.060 176.227 176.300 -0.022 0.000 1.119 130 D CA -0.200 53.786 54.000 -0.024 0.000 0.886 130 D CB 1.725 42.525 40.800 -0.001 0.000 1.195 130 D HN 0.620 nan 8.370 nan 0.000 0.437 131 G N 1.178 109.949 108.800 -0.049 0.000 2.441 131 G HA2 0.278 4.237 3.960 -0.002 0.000 0.294 131 G HA3 0.278 4.237 3.960 -0.002 0.000 0.294 131 G C -1.348 173.488 174.900 -0.106 0.000 1.393 131 G CA -0.920 44.154 45.100 -0.043 0.000 0.796 131 G HN 0.435 nan 8.290 nan 0.000 0.494 132 E N -0.381 119.779 120.200 -0.068 0.000 2.349 132 E HA 0.231 4.580 4.350 -0.002 0.000 0.265 132 E C 1.130 177.767 176.600 0.062 0.000 1.064 132 E CA -0.346 56.005 56.400 -0.082 0.000 0.886 132 E CB 1.953 31.631 29.700 -0.036 0.000 1.036 132 E HN 0.555 nan 8.360 nan 0.000 0.413 133 Q N 1.644 121.545 119.800 0.168 0.000 2.096 133 Q HA -0.319 4.020 4.340 -0.002 0.000 0.208 133 Q C 2.017 178.130 176.000 0.189 0.000 0.993 133 Q CA 1.949 57.920 55.803 0.279 0.000 0.862 133 Q CB 0.006 28.971 28.738 0.378 0.000 0.915 133 Q HN 0.525 nan 8.270 nan 0.000 0.416 134 Q N 0.313 120.202 119.800 0.148 0.000 2.096 134 Q HA -0.257 4.082 4.340 -0.002 0.000 0.204 134 Q C 1.920 177.989 176.000 0.114 0.000 0.982 134 Q CA 2.099 57.971 55.803 0.115 0.000 0.850 134 Q CB -0.196 28.595 28.738 0.088 0.000 0.901 134 Q HN 0.642 nan 8.270 nan 0.000 0.422 135 E N -0.184 120.087 120.200 0.117 0.000 2.110 135 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 135 E C 2.295 179.039 176.600 0.241 0.000 0.988 135 E CA 0.806 57.291 56.400 0.142 0.000 0.804 135 E CB -0.038 29.741 29.700 0.133 0.000 0.745 135 E HN 0.377 nan 8.360 nan 0.000 0.458 136 L N 0.201 121.574 121.223 0.250 0.000 2.017 136 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 136 L C 2.548 179.593 176.870 0.292 0.000 1.073 136 L CA 0.824 55.849 54.840 0.310 0.000 0.745 136 L CB -0.472 41.689 42.059 0.171 0.000 0.894 136 L HN 0.113 nan 8.230 nan 0.000 0.432 137 V N -0.400 119.630 119.914 0.194 0.000 2.307 137 V HA -0.312 3.807 4.120 -0.002 0.000 0.245 137 V C 2.476 178.644 176.094 0.123 0.000 1.045 137 V CA 1.762 64.149 62.300 0.145 0.000 1.024 137 V CB -0.566 31.321 31.823 0.107 0.000 0.651 137 V HN 0.501 nan 8.190 nan 0.000 0.449 138 Q N 0.172 120.034 119.800 0.104 0.000 2.133 138 Q HA -0.250 4.089 4.340 -0.002 0.000 0.208 138 Q C 2.197 178.214 176.000 0.029 0.000 0.991 138 Q CA 2.339 58.177 55.803 0.059 0.000 0.867 138 Q CB -0.541 28.225 28.738 0.047 0.000 0.911 138 Q HN 0.683 nan 8.270 nan 0.000 0.417 139 G N 0.414 109.247 108.800 0.054 0.000 2.408 139 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.217 139 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.217 139 G C 1.363 176.262 174.900 -0.001 0.000 1.150 139 G CA 0.637 45.652 45.100 -0.141 0.000 0.776 139 G HN 0.295 nan 8.290 nan 0.000 0.542 140 L N 0.437 121.774 121.223 0.191 0.000 1.994 140 L HA -0.106 4.232 4.340 -0.002 0.000 0.208 140 L C 3.208 180.130 176.870 0.087 0.000 1.071 140 L CA 1.732 56.676 54.840 0.174 0.000 0.745 140 L CB -0.953 41.215 42.059 0.182 0.000 0.892 140 L HN 0.164 nan 8.230 nan 0.000 0.431 141 T N -0.728 113.863 114.554 0.062 0.000 2.720 141 T HA -0.173 4.176 4.350 -0.002 0.000 0.268 141 T C 2.045 176.751 174.700 0.010 0.000 1.037 141 T CA 1.697 63.817 62.100 0.035 0.000 1.144 141 T CB -0.254 68.630 68.868 0.028 0.000 0.864 141 T HN 0.533 nan 8.240 nan 0.000 0.444 142 S N 0.239 115.928 115.700 -0.018 0.000 2.461 142 S HA 0.274 4.743 4.470 -0.002 0.000 0.228 142 S C 1.978 176.549 174.600 -0.048 0.000 1.005 142 S CA 0.946 59.120 58.200 -0.044 0.000 0.942 142 S CB -0.262 62.890 63.200 -0.079 0.000 0.776 142 S HN 0.759 nan 8.310 nan 0.000 0.514 143 G N 1.673 110.448 108.800 -0.042 0.000 2.194 143 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.236 143 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.236 143 G C 0.872 175.720 174.900 -0.086 0.000 0.987 143 G CA 0.361 45.441 45.100 -0.033 0.000 0.635 143 G HN 0.530 nan 8.290 nan 0.000 0.520 144 R N -0.600 119.773 120.500 -0.212 0.000 2.127 144 R HA 0.061 4.400 4.340 -0.002 0.000 0.238 144 R C 0.183 176.258 176.300 -0.374 0.000 1.134 144 R CA 1.274 57.139 56.100 -0.393 0.000 0.975 144 R CB -0.186 29.687 30.300 -0.711 0.000 0.865 144 R HN 0.313 nan 8.270 nan 0.000 0.447 145 F N 0.153 120.107 119.950 0.007 0.000 2.495 145 F HA 0.255 4.780 4.527 -0.003 0.000 0.327 145 F C 0.865 176.676 175.800 0.018 0.000 1.103 145 F CA -1.650 56.351 58.000 0.001 0.000 0.949 145 F CB 1.692 40.700 39.000 0.013 0.000 1.142 145 F HN -0.168 nan 8.300 nan 0.000 0.457 146 D N 1.617 122.137 120.400 0.200 0.000 2.117 146 D HA -0.021 4.618 4.640 -0.002 0.000 0.198 146 D C 0.304 176.708 176.300 0.174 0.000 0.982 146 D CA 1.689 55.759 54.000 0.116 0.000 0.828 146 D CB 0.294 41.107 40.800 0.021 0.000 0.967 146 D HN 0.370 nan 8.370 nan 0.000 0.464 147 L N -3.521 117.802 121.223 0.167 0.000 2.720 147 L HA 0.774 5.113 4.340 -0.002 0.000 0.261 147 L C -1.745 175.173 176.870 0.080 0.000 1.046 147 L CA -1.224 53.748 54.840 0.219 0.000 0.886 147 L CB 2.183 44.382 42.059 0.234 0.000 1.493 147 L HN -0.195 nan 8.230 nan 0.000 0.407 148 A N 0.477 123.380 122.820 0.138 0.000 2.498 148 A HA 0.869 5.188 4.320 -0.002 0.000 0.298 148 A C -1.689 176.053 177.584 0.265 0.000 1.075 148 A CA -0.326 51.717 52.037 0.010 0.000 0.714 148 A CB 1.299 20.302 19.000 0.006 0.000 1.299 148 A HN 0.519 nan 8.150 nan 0.000 0.407 149 F N 2.280 122.224 119.950 -0.011 0.000 2.371 149 F HA 0.607 5.134 4.527 -0.001 0.000 0.363 149 F C -0.056 175.708 175.800 -0.060 0.000 1.122 149 F CA -1.143 56.836 58.000 -0.034 0.000 1.129 149 F CB 0.780 39.768 39.000 -0.020 0.000 1.173 149 F HN 0.519 nan 8.300 nan 0.000 0.489 150 L N 1.077 122.315 121.223 0.024 0.000 2.654 150 L HA 0.663 5.002 4.340 -0.002 0.000 0.257 150 L C -1.796 174.859 176.870 -0.358 0.000 1.093 150 L CA -1.767 53.003 54.840 -0.117 0.000 0.903 150 L CB 0.706 42.822 42.059 0.095 0.000 1.520 150 L HN 0.161 nan 8.230 nan 0.000 0.402 151 Y N -0.381 119.786 120.300 -0.222 0.000 2.376 151 Y HA 0.517 5.066 4.550 -0.002 0.000 0.325 151 Y C 0.386 176.235 175.900 -0.084 0.000 1.199 151 Y CA -0.190 57.781 58.100 -0.215 0.000 1.206 151 Y CB 1.179 39.424 38.460 -0.359 0.000 1.229 151 Y HN 0.710 nan 8.280 nan 0.000 0.480 152 E N 2.478 122.743 120.200 0.110 0.000 1.932 152 E HA 0.172 4.521 4.350 -0.002 0.000 0.275 152 E C -1.486 175.192 176.600 0.130 0.000 1.159 152 E CA 0.078 56.518 56.400 0.066 0.000 0.905 152 E CB -0.226 29.482 29.700 0.013 0.000 1.059 152 E HN 0.693 nan 8.360 nan 0.000 0.400 153 H N 3.210 122.283 119.070 0.006 0.000 3.155 153 H HA 0.096 4.651 4.556 -0.002 0.000 0.328 153 H C -1.221 174.118 175.328 0.018 0.000 1.059 153 H CA -0.576 55.474 56.048 0.004 0.000 1.378 153 H CB 0.617 30.378 29.762 -0.001 0.000 1.998 153 H HN 0.388 nan 8.280 nan 0.000 0.480 154 D N 3.653 123.798 120.400 -0.426 0.000 2.689 154 D HA -0.179 4.460 4.640 -0.002 0.000 0.237 154 D C -0.654 175.601 176.300 -0.074 0.000 1.148 154 D CA 1.233 55.089 54.000 -0.241 0.000 0.656 154 D CB -0.683 40.001 40.800 -0.193 0.000 1.050 154 D HN 0.416 nan 8.370 nan 0.000 0.426 155 L N 1.031 122.216 121.223 -0.062 0.000 2.307 155 L HA 0.346 4.685 4.340 -0.002 0.000 0.284 155 L C 0.902 177.743 176.870 -0.048 0.000 1.023 155 L CA -0.997 53.822 54.840 -0.035 0.000 0.810 155 L CB 1.436 43.475 42.059 -0.033 0.000 1.231 155 L HN -0.025 nan 8.230 nan 0.000 0.423 156 D N 0.121 120.498 120.400 -0.038 0.000 2.432 156 D HA 0.145 4.784 4.640 -0.002 0.000 0.258 156 D C 1.090 177.363 176.300 -0.045 0.000 1.146 156 D CA -0.405 53.572 54.000 -0.038 0.000 1.015 156 D CB 0.909 41.694 40.800 -0.025 0.000 1.107 156 D HN 0.454 nan 8.370 nan 0.000 0.529 157 S N -1.212 114.464 115.700 -0.040 0.000 2.442 157 S HA -0.248 4.221 4.470 -0.002 0.000 0.236 157 S C 1.879 176.450 174.600 -0.048 0.000 1.007 157 S CA 1.386 59.560 58.200 -0.045 0.000 0.965 157 S CB -1.518 61.663 63.200 -0.032 0.000 0.773 157 S HN 0.738 nan 8.310 nan 0.000 0.504 158 T N 0.258 114.791 114.554 -0.035 0.000 2.881 158 T HA 0.098 4.447 4.350 -0.002 0.000 0.270 158 T C 0.824 175.492 174.700 -0.054 0.000 1.068 158 T CA 0.349 62.432 62.100 -0.028 0.000 1.131 158 T CB -0.681 68.182 68.868 -0.008 0.000 0.871 158 T HN 0.308 nan 8.240 nan 0.000 0.479 159 I N 2.104 122.626 120.570 -0.079 0.000 2.396 159 I HA 0.497 4.666 4.170 -0.002 0.000 0.292 159 I C 0.194 176.165 176.117 -0.244 0.000 0.999 159 I CA -1.283 59.931 61.300 -0.142 0.000 1.310 159 I CB 0.997 38.935 38.000 -0.103 0.000 1.404 159 I HN 0.407 nan 8.210 nan 0.000 0.496 160 E N 4.175 124.095 120.200 -0.466 0.000 2.207 160 E HA 0.651 5.000 4.350 -0.002 0.000 0.270 160 E C -0.987 175.064 176.600 -0.914 0.000 0.927 160 E CA -0.510 55.519 56.400 -0.619 0.000 0.799 160 E CB 1.781 31.079 29.700 -0.671 0.000 1.172 160 E HN 0.745 nan 8.360 nan 0.000 0.404 161 T N 0.646 114.828 114.554 -0.620 0.000 2.916 161 T HA 0.513 4.862 4.350 -0.002 0.000 0.305 161 T C -0.670 173.879 174.700 -0.252 0.000 1.119 161 T CA -0.932 60.883 62.100 -0.475 0.000 1.008 161 T CB 1.589 70.315 68.868 -0.236 0.000 1.129 161 T HN 0.473 nan 8.240 nan 0.000 0.480 162 E N 2.097 122.250 120.200 -0.078 0.000 2.277 162 E HA 0.525 4.874 4.350 -0.002 0.000 0.266 162 E C -2.711 173.879 176.600 -0.017 0.000 0.901 162 E CA -2.662 53.754 56.400 0.026 0.000 0.782 162 E CB 2.274 32.074 29.700 0.166 0.000 1.228 162 E HN 0.508 nan 8.360 nan 0.000 0.424 163 P HA 0.122 nan 4.420 nan 0.000 0.280 163 P C -0.530 176.692 177.300 -0.131 0.000 1.244 163 P CA -0.021 63.025 63.100 -0.091 0.000 0.784 163 P CB 0.892 32.545 31.700 -0.078 0.000 0.913 167 P HA 0.236 nan 4.420 nan 0.000 0.269 167 P C -0.626 176.644 177.300 -0.050 0.000 1.217 167 P CA 0.072 63.130 63.100 -0.071 0.000 0.783 167 P CB 0.345 31.990 31.700 -0.092 0.000 0.898 168 Q N 1.079 120.848 119.800 -0.052 0.000 2.356 168 Q HA 0.361 4.700 4.340 -0.002 0.000 0.270 168 Q C -0.427 175.571 176.000 -0.003 0.000 1.058 168 Q CA -0.694 55.107 55.803 -0.004 0.000 0.802 168 Q CB 2.463 31.223 28.738 0.037 0.000 1.303 168 Q HN 0.357 nan 8.270 nan 0.000 0.444 169 R N 2.606 123.128 120.500 0.037 0.000 2.248 169 R HA 0.298 4.637 4.340 -0.002 0.000 0.328 169 R C -2.152 174.222 176.300 0.123 0.000 1.067 169 R CA -1.321 54.816 56.100 0.063 0.000 0.924 169 R CB 0.370 30.704 30.300 0.057 0.000 1.013 169 R HN 0.275 nan 8.270 nan 0.000 0.454 170 P HA 0.007 nan 4.420 nan 0.000 0.270 170 P C -1.316 176.057 177.300 0.122 0.000 1.223 170 P CA 0.072 63.273 63.100 0.168 0.000 0.785 170 P CB 0.551 32.454 31.700 0.339 0.000 0.923 171 H N -1.048 118.052 119.070 0.050 0.000 2.679 171 H HA 0.769 5.324 4.556 -0.002 0.000 0.367 171 H C -0.932 174.381 175.328 -0.024 0.000 1.162 171 H CA -1.530 54.522 56.048 0.007 0.000 1.181 171 H CB 0.900 30.671 29.762 0.015 0.000 1.693 171 H HN 0.371 nan 8.280 nan 0.000 0.538 172 A N 2.506 125.353 122.820 0.045 0.000 2.409 172 A HA 0.387 4.706 4.320 -0.002 0.000 0.267 172 A C -0.635 177.036 177.584 0.145 0.000 1.127 172 A CA -0.528 51.522 52.037 0.022 0.000 0.795 172 A CB -0.161 18.804 19.000 -0.059 0.000 1.061 172 A HN 0.616 nan 8.150 nan 0.000 0.502 173 L N 3.525 124.834 121.223 0.142 0.000 2.275 173 L HA 0.664 5.002 4.340 -0.002 0.000 0.288 173 L C -0.573 176.381 176.870 0.141 0.000 1.046 173 L CA 0.228 55.173 54.840 0.175 0.000 0.805 173 L CB 0.566 42.714 42.059 0.150 0.000 1.193 173 L HN 0.662 nan 8.230 nan 0.000 0.426 174 L N 6.066 127.350 121.223 0.102 0.000 2.376 174 L HA 0.663 5.002 4.340 -0.002 0.000 0.258 174 L C -2.379 174.552 176.870 0.102 0.000 1.013 174 L CA -1.885 52.998 54.840 0.072 0.000 0.822 174 L CB 2.728 44.752 42.059 -0.058 0.000 1.388 174 L HN 0.453 nan 8.230 nan 0.000 0.413 175 P HA 0.115 nan 4.420 nan 0.000 0.277 175 P C -0.138 177.227 177.300 0.107 0.000 1.240 175 P CA -0.257 62.911 63.100 0.113 0.000 0.798 175 P CB 1.035 32.800 31.700 0.109 0.000 0.979 176 E N 1.846 122.089 120.200 0.070 0.000 2.160 176 E HA -0.129 4.220 4.350 -0.002 0.000 0.195 176 E C 2.042 178.674 176.600 0.052 0.000 0.991 176 E CA 1.718 58.152 56.400 0.056 0.000 0.810 176 E CB -0.792 28.930 29.700 0.037 0.000 0.742 176 E HN 0.708 nan 8.360 nan 0.000 0.466 177 G N 0.472 109.295 108.800 0.039 0.000 2.509 177 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.218 177 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.218 177 G C 0.826 175.721 174.900 -0.007 0.000 1.124 177 G CA 0.056 45.157 45.100 0.002 0.000 0.776 177 G HN 0.243 nan 8.290 nan 0.000 0.547 178 H N 0.560 119.608 119.070 -0.036 0.000 2.897 178 H HA 0.081 4.636 4.556 -0.002 0.000 0.347 178 H C 1.854 177.106 175.328 -0.127 0.000 1.068 178 H CA 0.164 56.169 56.048 -0.072 0.000 1.426 178 H CB 0.694 30.449 29.762 -0.012 0.000 1.410 178 H HN 0.213 nan 8.280 nan 0.000 0.597 179 R N 3.046 123.375 120.500 -0.285 0.000 2.133 179 R HA -0.171 4.168 4.340 -0.002 0.000 0.247 179 R C 0.760 176.962 176.300 -0.164 0.000 1.151 179 R CA 1.915 57.815 56.100 -0.334 0.000 0.971 179 R CB -0.051 29.819 30.300 -0.717 0.000 0.866 179 R HN 0.409 nan 8.270 nan 0.000 0.447 180 F N -0.241 119.902 119.950 0.322 0.000 2.749 180 F HA 0.377 4.903 4.527 -0.002 0.000 0.300 180 F C 2.136 177.965 175.800 0.047 0.000 1.103 180 F CA -0.027 58.039 58.000 0.111 0.000 1.342 180 F CB -0.241 38.768 39.000 0.016 0.000 1.098 180 F HN 0.071 nan 8.300 nan 0.000 0.586 181 A N 0.398 123.347 122.820 0.214 0.000 2.084 181 A HA -0.023 4.296 4.320 -0.002 0.000 0.221 181 A C 2.095 179.732 177.584 0.088 0.000 1.161 181 A CA 1.602 53.713 52.037 0.124 0.000 0.653 181 A CB -1.176 17.896 19.000 0.120 0.000 0.802 181 A HN 0.335 nan 8.150 nan 0.000 0.457 182 G N -0.316 108.538 108.800 0.091 0.000 4.637 182 G HA2 0.485 4.444 3.960 -0.002 0.000 0.308 182 G HA3 0.485 4.444 3.960 -0.002 0.000 0.308 182 G C -0.197 174.745 174.900 0.070 0.000 1.377 182 G CA -0.372 44.766 45.100 0.063 0.000 1.176 182 G HN 0.488 nan 8.290 nan 0.000 0.601 183 Q N -0.295 119.550 119.800 0.076 0.000 2.377 183 Q HA 0.551 4.890 4.340 -0.002 0.000 0.271 183 Q C 0.860 176.873 176.000 0.022 0.000 1.077 183 Q CA -0.726 55.111 55.803 0.057 0.000 0.820 183 Q CB 2.372 31.156 28.738 0.077 0.000 1.347 183 Q HN 0.162 nan 8.270 nan 0.000 0.444 184 A N 2.042 124.866 122.820 0.008 0.000 1.908 184 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 184 A C 0.531 178.105 177.584 -0.017 0.000 1.181 184 A CA 1.593 53.627 52.037 -0.005 0.000 0.627 184 A CB 0.164 19.160 19.000 -0.007 0.000 0.818 184 A HN 0.699 nan 8.150 nan 0.000 0.445 185 Q N -2.316 117.464 119.800 -0.034 0.000 2.416 185 Q HA 0.601 4.940 4.340 -0.002 0.000 0.281 185 Q C -1.720 174.214 176.000 -0.111 0.000 1.067 185 Q CA -0.550 55.216 55.803 -0.062 0.000 0.809 185 Q CB 2.745 31.445 28.738 -0.063 0.000 1.418 185 Q HN 0.194 nan 8.270 nan 0.000 0.411 186 V N 0.995 120.813 119.914 -0.161 0.000 2.735 186 V HA 0.663 4.782 4.120 -0.002 0.000 0.310 186 V C -0.843 175.079 176.094 -0.288 0.000 1.061 186 V CA -0.300 61.821 62.300 -0.298 0.000 0.913 186 V CB 2.149 33.763 31.823 -0.348 0.000 1.005 186 V HN 0.898 nan 8.190 nan 0.000 0.428 187 S N 4.842 120.338 115.700 -0.341 0.000 2.616 187 S HA 0.379 4.848 4.470 -0.002 0.000 0.277 187 S C 1.045 175.461 174.600 -0.306 0.000 1.234 187 S CA -0.103 57.936 58.200 -0.267 0.000 1.028 187 S CB 1.676 64.744 63.200 -0.220 0.000 0.988 187 S HN 0.884 nan 8.310 nan 0.000 0.522 188 L N 2.749 123.811 121.223 -0.269 0.000 2.012 188 L HA -0.040 4.299 4.340 -0.002 0.000 0.210 188 L C 3.111 179.867 176.870 -0.190 0.000 1.073 188 L CA 2.285 56.950 54.840 -0.292 0.000 0.748 188 L CB -1.843 39.996 42.059 -0.368 0.000 0.891 188 L HN 0.981 nan 8.230 nan 0.000 0.431 189 R N -0.779 119.634 120.500 -0.144 0.000 2.119 189 R HA -0.228 4.111 4.340 -0.002 0.000 0.246 189 R C 2.048 178.306 176.300 -0.068 0.000 1.146 189 R CA 2.171 58.228 56.100 -0.072 0.000 0.962 189 R CB -0.490 29.770 30.300 -0.067 0.000 0.863 189 R HN 0.566 nan 8.270 nan 0.000 0.442 190 D N 0.158 120.461 120.400 -0.162 0.000 2.097 190 D HA -0.140 4.499 4.640 -0.002 0.000 0.197 190 D C 1.983 178.244 176.300 -0.065 0.000 0.984 190 D CA 1.049 54.954 54.000 -0.159 0.000 0.826 190 D CB -0.196 40.287 40.800 -0.528 0.000 0.973 190 D HN 0.220 nan 8.370 nan 0.000 0.460 191 L N 1.033 122.116 121.223 -0.233 0.000 2.046 191 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 191 L C 2.812 179.637 176.870 -0.074 0.000 1.077 191 L CA 1.231 55.859 54.840 -0.353 0.000 0.747 191 L CB -0.584 40.891 42.059 -0.973 0.000 0.896 191 L HN 0.240 nan 8.230 nan 0.000 0.432 192 C N -0.786 118.572 119.300 0.096 0.000 2.466 192 C HA -0.020 4.439 4.460 -0.002 0.000 0.283 192 C C 2.207 177.338 174.990 0.235 0.000 1.472 192 C CA -0.367 58.850 59.018 0.333 0.000 1.765 192 C CB -1.626 26.362 27.740 0.414 0.000 1.724 192 C HN 0.444 nan 8.230 nan 0.000 0.560 193 L N 0.845 122.174 121.223 0.177 0.000 2.700 193 L HA 0.169 4.508 4.340 -0.002 0.000 0.240 193 L C 0.703 177.686 176.870 0.189 0.000 1.162 193 L CA 0.943 55.878 54.840 0.158 0.000 0.874 193 L CB -0.754 41.388 42.059 0.138 0.000 1.001 193 L HN 0.565 nan 8.230 nan 0.000 0.447 194 E N -0.628 119.738 120.200 0.277 0.000 2.393 194 E HA 0.387 4.736 4.350 -0.002 0.000 0.273 194 E C -2.326 174.465 176.600 0.317 0.000 0.918 194 E CA -2.024 54.564 56.400 0.312 0.000 0.773 194 E CB 2.060 32.015 29.700 0.425 0.000 1.275 194 E HN -0.190 nan 8.360 nan 0.000 0.451 198 L N 6.528 127.734 121.223 -0.027 0.000 2.272 198 L HA 0.584 4.923 4.340 -0.002 0.000 0.289 198 L C -0.573 176.303 176.870 0.011 0.000 1.032 198 L CA -0.459 54.363 54.840 -0.029 0.000 0.810 198 L CB 1.380 43.409 42.059 -0.050 0.000 1.205 198 L HN 0.519 nan 8.230 nan 0.000 0.422 199 L N 4.857 126.110 121.223 0.051 0.000 2.418 199 L HA 0.194 4.533 4.340 -0.002 0.000 0.274 199 L C 0.233 177.138 176.870 0.059 0.000 1.135 199 L CA 0.613 55.495 54.840 0.070 0.000 0.870 199 L CB 0.074 42.199 42.059 0.110 0.000 1.154 199 L HN 0.596 nan 8.230 nan 0.000 0.462 200 D N 4.799 125.210 120.400 0.019 0.000 2.688 200 D HA 0.174 4.813 4.640 -0.002 0.000 0.228 200 D C -1.137 175.184 176.300 0.035 0.000 1.116 200 D CA 0.276 54.275 54.000 -0.002 0.000 1.023 200 D CB -0.084 40.686 40.800 -0.050 0.000 1.100 200 D HN 0.278 nan 8.370 nan 0.000 0.487 201 V N 2.764 122.710 119.914 0.052 0.000 2.733 201 V HA 0.197 4.316 4.120 -0.002 0.000 0.306 201 V C -0.272 175.801 176.094 -0.034 0.000 1.084 201 V CA -0.953 61.399 62.300 0.086 0.000 0.905 201 V CB 2.433 34.360 31.823 0.174 0.000 1.010 201 V HN 0.150 nan 8.190 nan 0.000 0.424 202 Q N 5.255 125.007 119.800 -0.081 0.000 2.235 202 Q HA 0.444 4.783 4.340 -0.002 0.000 0.256 202 Q C -1.897 173.822 176.000 -0.469 0.000 0.951 202 Q CA -1.861 53.748 55.803 -0.324 0.000 0.890 202 Q CB 2.207 30.667 28.738 -0.463 0.000 1.279 202 Q HN 0.466 nan 8.270 nan 0.000 0.444 203 P HA -0.025 nan 4.420 nan 0.000 0.249 203 P C 0.842 177.925 177.300 -0.362 0.000 1.229 203 P CA 0.452 63.284 63.100 -0.447 0.000 0.788 203 P CB 0.457 31.980 31.700 -0.295 0.000 1.072 204 S N 1.007 116.429 115.700 -0.463 0.000 2.359 204 S HA -0.195 4.274 4.470 -0.002 0.000 0.224 204 S C 2.148 176.481 174.600 -0.445 0.000 1.035 204 S CA 0.612 58.444 58.200 -0.614 0.000 1.018 204 S CB -1.068 61.793 63.200 -0.565 0.000 0.876 204 S HN 0.045 nan 8.310 nan 0.000 0.448 205 R N 0.869 121.284 120.500 -0.141 0.000 2.159 205 R HA -0.157 4.182 4.340 -0.002 0.000 0.252 205 R C 2.483 178.789 176.300 0.010 0.000 1.144 205 R CA 2.249 58.357 56.100 0.012 0.000 0.961 205 R CB -1.190 29.098 30.300 -0.020 0.000 0.877 205 R HN 0.561 nan 8.270 nan 0.000 0.444 206 T N -0.472 114.050 114.554 -0.054 0.000 2.809 206 T HA -0.141 4.208 4.350 -0.002 0.000 0.260 206 T C 1.427 176.121 174.700 -0.010 0.000 1.039 206 T CA 1.255 63.347 62.100 -0.013 0.000 1.141 206 T CB -0.438 68.425 68.868 -0.007 0.000 0.869 206 T HN 0.359 nan 8.240 nan 0.000 0.437 207 Y N 1.187 121.375 120.300 -0.186 0.000 2.097 207 Y HA -0.207 4.342 4.550 -0.002 0.000 0.282 207 Y C 1.944 177.817 175.900 -0.045 0.000 1.152 207 Y CA 1.488 59.474 58.100 -0.190 0.000 1.136 207 Y CB -0.427 37.812 38.460 -0.368 0.000 0.975 207 Y HN 0.085 nan 8.280 nan 0.000 0.498 208 F N -0.392 119.547 119.950 -0.017 0.000 2.069 208 F HA -0.246 4.280 4.527 -0.002 0.000 0.298 208 F C 2.492 178.359 175.800 0.112 0.000 1.113 208 F CA 1.489 59.485 58.000 -0.007 0.000 1.214 208 F CB -1.514 37.571 39.000 0.142 0.000 0.978 208 F HN -0.071 nan 8.300 nan 0.000 0.474 209 V N 0.262 120.381 119.914 0.341 0.000 2.343 209 V HA -0.270 3.849 4.120 -0.002 0.000 0.247 209 V C 2.435 178.670 176.094 0.234 0.000 1.051 209 V CA 2.026 64.512 62.300 0.309 0.000 1.036 209 V CB -1.302 30.595 31.823 0.124 0.000 0.654 209 V HN 0.505 nan 8.190 nan 0.000 0.451 210 S N 0.182 115.921 115.700 0.065 0.000 2.469 210 S HA -0.147 4.322 4.470 -0.002 0.000 0.238 210 S C 1.884 176.444 174.600 -0.065 0.000 0.998 210 S CA 1.242 59.439 58.200 -0.005 0.000 0.957 210 S CB -0.492 62.677 63.200 -0.050 0.000 0.764 210 S HN 0.382 nan 8.310 nan 0.000 0.514 211 L N 0.753 121.884 121.223 -0.153 0.000 2.141 211 L HA 0.264 4.603 4.340 -0.002 0.000 0.209 211 L C 1.805 178.553 176.870 -0.202 0.000 1.094 211 L CA 1.160 55.830 54.840 -0.284 0.000 0.763 211 L CB -1.213 40.578 42.059 -0.447 0.000 0.908 211 L HN 0.296 nan 8.230 nan 0.000 0.437 212 F N 0.398 120.318 119.950 -0.050 0.000 2.146 212 F HA -0.102 4.424 4.527 -0.002 0.000 0.298 212 F C 2.737 178.523 175.800 -0.023 0.000 1.096 212 F CA 1.580 59.569 58.000 -0.018 0.000 1.275 212 F CB -1.147 37.861 39.000 0.014 0.000 1.008 212 F HN 0.208 nan 8.300 nan 0.000 0.480 213 E N 0.887 121.185 120.200 0.163 0.000 2.038 213 E HA -0.239 4.110 4.350 -0.002 0.000 0.195 213 E C 1.903 178.522 176.600 0.032 0.000 1.000 213 E CA 1.731 58.179 56.400 0.079 0.000 0.803 213 E CB -1.368 28.364 29.700 0.053 0.000 0.750 213 E HN 0.489 nan 8.360 nan 0.000 0.448 214 E N 0.251 120.450 120.200 -0.002 0.000 2.333 214 E HA -0.004 4.345 4.350 -0.002 0.000 0.198 214 E C 1.889 178.474 176.600 -0.025 0.000 1.007 214 E CA 1.174 57.562 56.400 -0.021 0.000 0.845 214 E CB -0.675 29.000 29.700 -0.042 0.000 0.766 214 E HN 0.669 nan 8.360 nan 0.000 0.507 215 L N 0.055 121.261 121.223 -0.028 0.000 2.628 215 L HA 0.438 4.777 4.340 -0.002 0.000 0.229 215 L C 1.582 178.454 176.870 0.003 0.000 1.137 215 L CA 0.130 54.953 54.840 -0.030 0.000 0.909 215 L CB -0.143 41.873 42.059 -0.070 0.000 1.137 215 L HN 0.491 nan 8.230 nan 0.000 0.470 216 G N 1.593 110.406 108.800 0.022 0.000 2.351 216 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.297 216 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.297 216 G C -0.451 174.483 174.900 0.057 0.000 1.054 216 G CA 0.004 45.125 45.100 0.033 0.000 1.123 216 G HN 0.245 nan 8.290 nan 0.000 0.512 217 L N 0.030 121.312 121.223 0.099 0.000 2.445 217 L HA 0.649 4.988 4.340 -0.002 0.000 0.262 217 L C 0.399 177.363 176.870 0.157 0.000 0.974 217 L CA -0.825 54.106 54.840 0.151 0.000 0.822 217 L CB 2.598 44.800 42.059 0.239 0.000 1.339 217 L HN 0.335 nan 8.230 nan 0.000 0.409 218 T N -0.499 114.110 114.554 0.092 0.000 2.749 218 T HA 0.546 4.895 4.350 -0.002 0.000 0.287 218 T C -2.452 172.205 174.700 -0.072 0.000 0.970 218 T CA -1.715 60.393 62.100 0.014 0.000 0.980 218 T CB 0.960 69.831 68.868 0.005 0.000 0.924 218 T HN 0.257 nan 8.240 nan 0.000 0.456 219 P HA 0.297 nan 4.420 nan 0.000 0.287 219 P C -0.715 176.416 177.300 -0.282 0.000 1.281 219 P CA -0.558 62.204 63.100 -0.563 0.000 0.781 219 P CB 0.605 31.671 31.700 -1.057 0.000 0.903 220 N N 3.854 122.448 118.700 -0.177 0.000 2.663 220 N HA 0.137 4.876 4.740 -0.002 0.000 0.250 220 N C -0.382 175.055 175.510 -0.122 0.000 1.129 220 N CA -0.324 52.668 53.050 -0.097 0.000 0.995 220 N CB -0.709 37.769 38.487 -0.015 0.000 1.324 220 N HN 0.316 nan 8.380 nan 0.000 0.512 221 I N 2.629 123.115 120.570 -0.139 0.000 2.329 221 I HA 0.092 4.261 4.170 -0.002 0.000 0.295 221 I C 1.341 177.420 176.117 -0.063 0.000 1.109 221 I CA -0.394 60.829 61.300 -0.128 0.000 1.297 221 I CB 0.725 38.646 38.000 -0.131 0.000 1.433 221 I HN 0.500 nan 8.210 nan 0.000 0.509 222 A N 6.955 129.758 122.820 -0.027 0.000 2.016 222 A HA 0.084 4.403 4.320 -0.002 0.000 0.217 222 A C 0.475 178.124 177.584 0.109 0.000 1.162 222 A CA 0.987 53.047 52.037 0.038 0.000 0.662 222 A CB 0.182 19.220 19.000 0.064 0.000 0.812 222 A HN 0.635 nan 8.150 nan 0.000 0.450 223 F N -1.305 118.588 119.950 -0.096 0.000 2.703 223 F HA 0.498 5.024 4.527 -0.002 0.000 0.308 223 F C -0.808 174.936 175.800 -0.092 0.000 1.126 223 F CA -0.122 57.819 58.000 -0.098 0.000 0.959 223 F CB 1.362 40.289 39.000 -0.122 0.000 1.297 223 F HN 0.056 nan 8.300 nan 0.000 0.441 224 S N 3.109 118.227 115.700 -0.971 0.000 2.537 224 S HA 0.807 5.276 4.470 -0.002 0.000 0.270 224 S C -1.515 172.558 174.600 -0.877 0.000 1.142 224 S CA -0.079 57.747 58.200 -0.624 0.000 0.870 224 S CB 1.652 64.657 63.200 -0.325 0.000 1.112 224 S HN 1.405 nan 8.310 nan 0.000 0.466 225 S N 2.119 117.601 115.700 -0.363 0.000 2.535 225 S HA 0.649 5.118 4.470 -0.002 0.000 0.272 225 S C -2.649 171.921 174.600 -0.050 0.000 1.149 225 S CA -1.140 56.945 58.200 -0.191 0.000 0.888 225 S CB 1.966 65.180 63.200 0.023 0.000 1.110 225 S HN 0.578 nan 8.310 nan 0.000 0.463 226 P HA 0.087 nan 4.420 nan 0.000 0.241 226 P C 0.348 177.655 177.300 0.012 0.000 1.191 226 P CA 0.203 63.300 63.100 -0.004 0.000 0.771 226 P CB -0.048 31.640 31.700 -0.019 0.000 0.929 227 S N 0.203 115.915 115.700 0.019 0.000 2.439 227 S HA 0.205 4.674 4.470 -0.002 0.000 0.282 227 S C 1.121 175.738 174.600 0.028 0.000 1.170 227 S CA -0.715 57.495 58.200 0.018 0.000 1.054 227 S CB -0.241 62.965 63.200 0.012 0.000 0.956 227 S HN -0.053 nan 8.310 nan 0.000 0.490 228 I N 3.748 124.331 120.570 0.021 0.000 2.394 228 I HA -0.005 4.164 4.170 -0.002 0.000 0.251 228 I C 1.047 177.151 176.117 -0.021 0.000 1.136 228 I CA 0.980 62.296 61.300 0.027 0.000 1.425 228 I CB 0.012 38.042 38.000 0.049 0.000 1.079 228 I HN 0.605 nan 8.210 nan 0.000 0.425 232 R N 1.539 122.040 120.500 0.001 0.000 2.075 232 R HA 0.125 4.464 4.340 -0.002 0.000 0.232 232 R C 1.503 177.806 176.300 0.005 0.000 1.126 232 R CA 1.263 57.372 56.100 0.015 0.000 0.963 232 R CB -0.438 29.872 30.300 0.017 0.000 0.858 232 R HN 0.577 nan 8.270 nan 0.000 0.435 236 G N -0.250 108.599 108.800 0.081 0.000 2.470 236 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.220 236 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.220 236 G C 1.137 176.064 174.900 0.046 0.000 1.121 236 G CA 1.504 46.644 45.100 0.067 0.000 0.766 236 G HN 0.472 nan 8.290 nan 0.000 0.553 237 Q N -0.557 119.279 119.800 0.060 0.000 2.280 237 Q HA 0.354 4.693 4.340 -0.002 0.000 0.201 237 Q C 1.569 177.434 176.000 -0.225 0.000 0.890 237 Q CA 0.680 56.470 55.803 -0.021 0.000 0.947 237 Q CB 0.073 28.885 28.738 0.123 0.000 1.081 237 Q HN 0.445 nan 8.270 nan 0.000 0.502 238 G N -0.500 108.233 108.800 -0.112 0.000 2.157 238 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.248 238 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.248 238 G C 0.406 175.194 174.900 -0.187 0.000 0.979 238 G CA 0.265 45.275 45.100 -0.151 0.000 0.650 238 G HN 0.430 nan 8.290 nan 0.000 0.529 239 F N 1.320 121.267 119.950 -0.005 0.000 2.771 239 F HA 0.393 4.919 4.527 -0.002 0.000 0.299 239 F C 1.888 177.692 175.800 0.008 0.000 1.177 239 F CA 1.541 59.529 58.000 -0.019 0.000 1.450 239 F CB 0.295 39.248 39.000 -0.078 0.000 1.114 239 F HN 0.701 nan 8.300 nan 0.000 0.587 240 G N -0.582 108.325 108.800 0.178 0.000 2.356 240 G HA2 0.240 4.199 3.960 -0.002 0.000 0.288 240 G HA3 0.240 4.199 3.960 -0.002 0.000 0.288 240 G C -1.497 173.520 174.900 0.194 0.000 1.302 240 G CA -0.827 44.373 45.100 0.166 0.000 0.887 240 G HN 0.038 nan 8.290 nan 0.000 0.521 241 F N -0.492 119.519 119.950 0.103 0.000 2.518 241 F HA 0.939 5.465 4.527 -0.002 0.000 0.338 241 F C 0.225 176.046 175.800 0.036 0.000 1.065 241 F CA -0.707 57.325 58.000 0.053 0.000 1.012 241 F CB 1.931 40.944 39.000 0.021 0.000 1.297 241 F HN 0.915 nan 8.300 nan 0.000 0.489 242 S N 0.358 116.137 115.700 0.132 0.000 2.607 242 S HA 0.683 5.152 4.470 -0.002 0.000 0.273 242 S C -1.742 172.878 174.600 0.033 0.000 1.148 242 S CA -0.896 57.272 58.200 -0.053 0.000 0.833 242 S CB 1.264 64.432 63.200 -0.054 0.000 1.130 242 S HN 0.761 nan 8.310 nan 0.000 0.470 243 L N 3.596 124.685 121.223 -0.223 0.000 2.298 243 L HA 0.596 4.935 4.340 -0.002 0.000 0.284 243 L C -0.990 175.502 176.870 -0.630 0.000 1.013 243 L CA -0.478 54.019 54.840 -0.571 0.000 0.824 243 L CB 1.089 42.465 42.059 -1.139 0.000 1.221 243 L HN 0.522 nan 8.230 nan 0.000 0.418 244 L N 2.870 123.785 121.223 -0.513 0.000 2.309 244 L HA 0.510 4.849 4.340 -0.002 0.000 0.261 244 L C 0.425 177.095 176.870 -0.333 0.000 1.021 244 L CA -0.387 54.263 54.840 -0.317 0.000 0.823 244 L CB 2.745 44.639 42.059 -0.275 0.000 1.366 244 L HN 0.276 nan 8.230 nan 0.000 0.423 245 V N -0.740 119.194 119.914 0.032 0.000 3.090 245 V HA 0.094 4.213 4.120 -0.002 0.000 0.237 245 V C 1.008 177.246 176.094 0.239 0.000 1.209 245 V CA 0.636 63.029 62.300 0.155 0.000 1.209 245 V CB 1.267 33.187 31.823 0.163 0.000 0.971 245 V HN 0.866 nan 8.190 nan 0.000 0.477 246 T N 3.193 117.884 114.554 0.227 0.000 2.855 246 T HA 0.165 4.514 4.350 -0.002 0.000 0.322 246 T C 0.141 175.003 174.700 0.271 0.000 1.088 246 T CA 0.383 62.615 62.100 0.220 0.000 1.104 246 T CB 0.047 69.011 68.868 0.160 0.000 0.996 246 T HN 0.457 nan 8.240 nan 0.000 0.549 247 R N 1.866 122.459 120.500 0.154 0.000 2.687 247 R HA 0.256 4.595 4.340 -0.002 0.000 0.264 247 R C -2.895 173.420 176.300 0.025 0.000 1.715 247 R CA -1.432 54.715 56.100 0.078 0.000 1.633 247 R CB 0.259 30.574 30.300 0.025 0.000 1.353 247 R HN 0.444 nan 8.270 nan 0.000 0.653 248 P HA 0.124 nan 4.420 nan 0.000 0.271 248 P C 0.525 177.866 177.300 0.069 0.000 1.244 248 P CA -0.277 62.867 63.100 0.074 0.000 0.793 248 P CB 0.793 32.542 31.700 0.081 0.000 0.984 249 H N -1.499 117.583 119.070 0.019 0.000 2.307 249 H HA 0.030 4.585 4.556 -0.001 0.000 0.303 249 H C 0.790 176.132 175.328 0.023 0.000 1.073 249 H CA 1.361 57.422 56.048 0.020 0.000 1.338 249 H CB -0.396 29.380 29.762 0.024 0.000 1.389 249 H HN 0.268 nan 8.280 nan 0.000 0.503 250 S N 0.600 116.398 115.700 0.163 0.000 2.525 250 S HA 0.119 4.588 4.470 -0.002 0.000 0.285 250 S C 1.255 175.900 174.600 0.075 0.000 1.283 250 S CA 0.369 58.635 58.200 0.110 0.000 1.072 250 S CB 0.417 63.681 63.200 0.106 0.000 0.867 250 S HN 0.609 nan 8.310 nan 0.000 0.492 251 E N 2.589 122.823 120.200 0.057 0.000 2.512 251 E HA 0.185 4.534 4.350 -0.002 0.000 0.195 251 E C 0.588 177.219 176.600 0.051 0.000 1.083 251 E CA 0.688 57.111 56.400 0.040 0.000 0.873 251 E CB -1.206 28.510 29.700 0.027 0.000 0.897 251 E HN 0.877 nan 8.360 nan 0.000 0.514 252 C N -2.536 116.804 119.300 0.068 0.000 3.291 252 C HA 0.883 5.342 4.460 -0.002 0.000 0.316 252 C C 0.649 175.701 174.990 0.105 0.000 1.391 252 C CA -0.234 58.829 59.018 0.075 0.000 1.394 252 C CB 1.390 29.168 27.740 0.063 0.000 1.744 252 C HN 0.392 nan 8.230 nan 0.000 0.461 253 T N -1.662 112.958 114.554 0.110 0.000 2.810 253 T HA 0.376 4.725 4.350 -0.002 0.000 0.277 253 T C 0.661 175.506 174.700 0.242 0.000 0.973 253 T CA 0.112 62.303 62.100 0.151 0.000 0.949 253 T CB 0.193 69.121 68.868 0.101 0.000 1.075 253 T HN 0.662 nan 8.240 nan 0.000 0.537 254 Y N 0.603 120.921 120.300 0.029 0.000 2.181 254 Y HA -0.025 4.524 4.550 -0.001 0.000 0.288 254 Y C 3.170 179.083 175.900 0.022 0.000 1.146 254 Y CA 1.470 59.584 58.100 0.024 0.000 1.164 254 Y CB -1.360 37.113 38.460 0.022 0.000 0.982 254 Y HN 0.929 nan 8.280 nan 0.000 0.515 255 D N -1.318 119.199 120.400 0.195 0.000 2.263 255 D HA 0.110 4.749 4.640 -0.002 0.000 0.208 255 D C 2.005 178.350 176.300 0.076 0.000 0.971 255 D CA 1.494 55.559 54.000 0.109 0.000 0.867 255 D CB -0.839 40.014 40.800 0.088 0.000 0.929 255 D HN 0.492 nan 8.370 nan 0.000 0.492 256 G N -0.828 108.021 108.800 0.083 0.000 2.141 256 G HA2 -0.170 3.788 3.960 -0.002 0.000 0.231 256 G HA3 -0.170 3.788 3.960 -0.002 0.000 0.231 256 G C 0.291 175.222 174.900 0.052 0.000 0.984 256 G CA 0.279 45.414 45.100 0.058 0.000 0.660 256 G HN 0.542 nan 8.290 nan 0.000 0.525 257 K N 1.202 121.638 120.400 0.060 0.000 2.297 257 K HA 0.582 4.901 4.320 -0.002 0.000 0.286 257 K C 0.658 177.289 176.600 0.053 0.000 1.053 257 K CA 0.394 56.710 56.287 0.049 0.000 0.940 257 K CB 1.180 33.708 32.500 0.046 0.000 1.019 257 K HN 0.615 nan 8.250 nan 0.000 0.475 258 K N 1.542 121.968 120.400 0.044 0.000 2.298 258 K HA 0.319 4.638 4.320 -0.002 0.000 0.280 258 K C -0.333 176.297 176.600 0.051 0.000 1.032 258 K CA -0.536 55.778 56.287 0.045 0.000 0.958 258 K CB 1.221 33.742 32.500 0.036 0.000 0.978 258 K HN 0.422 nan 8.250 nan 0.000 0.472 259 V N 2.504 122.451 119.914 0.055 0.000 2.876 259 V HA 0.708 4.827 4.120 -0.002 0.000 0.312 259 V C -0.635 175.491 176.094 0.053 0.000 1.085 259 V CA -0.485 61.853 62.300 0.063 0.000 0.945 259 V CB 2.229 34.096 31.823 0.074 0.000 1.017 259 V HN 0.743 nan 8.190 nan 0.000 0.428 263 D N 2.530 122.937 120.400 0.013 0.000 2.414 263 D HA 0.463 5.102 4.640 -0.002 0.000 0.242 263 D C -0.059 176.224 176.300 -0.028 0.000 1.129 263 D CA 0.227 54.234 54.000 0.012 0.000 0.885 263 D CB 1.115 41.916 40.800 0.001 0.000 1.198 263 D HN 0.394 nan 8.370 nan 0.000 0.437 264 L N 1.758 122.966 121.223 -0.026 0.000 2.349 264 L HA 0.270 4.608 4.340 -0.002 0.000 0.275 264 L C 1.543 178.375 176.870 -0.065 0.000 1.115 264 L CA -0.475 54.324 54.840 -0.069 0.000 0.820 264 L CB 1.277 43.301 42.059 -0.059 0.000 1.135 264 L HN 0.467 nan 8.230 nan 0.000 0.445 265 A N 2.726 125.489 122.820 -0.096 0.000 1.835 265 A HA -0.092 4.227 4.320 -0.002 0.000 0.215 265 A C 0.756 178.304 177.584 -0.060 0.000 1.199 265 A CA 0.804 52.793 52.037 -0.080 0.000 0.615 265 A CB -0.423 18.515 19.000 -0.103 0.000 0.838 265 A HN 0.752 nan 8.150 nan 0.000 0.444 266 E N 0.847 121.003 120.200 -0.074 0.000 2.414 266 E HA 0.305 4.654 4.350 -0.002 0.000 0.263 266 E C -2.465 174.123 176.600 -0.021 0.000 1.000 266 E CA -1.358 55.009 56.400 -0.055 0.000 0.914 266 E CB -0.254 29.396 29.700 -0.083 0.000 0.948 266 E HN 0.251 nan 8.360 nan 0.000 0.444 267 P HA -0.010 nan 4.420 nan 0.000 0.265 267 P C -1.073 176.277 177.300 0.082 0.000 1.222 267 P CA -0.008 63.109 63.100 0.029 0.000 0.767 267 P CB 0.329 32.042 31.700 0.022 0.000 0.801 268 V N 0.943 120.926 119.914 0.116 0.000 2.656 268 V HA 0.872 4.991 4.120 -0.002 0.000 0.307 268 V C -0.621 175.539 176.094 0.111 0.000 1.051 268 V CA -0.776 61.678 62.300 0.258 0.000 0.893 268 V CB 2.208 34.223 31.823 0.319 0.000 0.999 268 V HN 0.459 nan 8.190 nan 0.000 0.426 269 S N 2.685 118.337 115.700 -0.079 0.000 2.540 269 S HA 0.792 5.261 4.470 -0.002 0.000 0.275 269 S C -0.704 173.412 174.600 -0.808 0.000 1.123 269 S CA -0.018 57.994 58.200 -0.313 0.000 0.907 269 S CB 2.218 65.300 63.200 -0.198 0.000 1.081 269 S HN 1.398 nan 8.310 nan 0.000 0.476 270 T N 1.795 116.040 114.554 -0.516 0.000 2.907 270 T HA 0.646 4.995 4.350 -0.002 0.000 0.292 270 T C -0.347 174.165 174.700 -0.312 0.000 1.043 270 T CA -0.397 61.366 62.100 -0.562 0.000 1.003 270 T CB 1.249 69.836 68.868 -0.469 0.000 1.084 270 T HN 1.026 nan 8.240 nan 0.000 0.483 271 S N 1.908 117.438 115.700 -0.283 0.000 2.562 271 S HA 0.492 4.960 4.470 -0.002 0.000 0.281 271 S C 0.700 175.292 174.600 -0.013 0.000 1.333 271 S CA -0.560 57.560 58.200 -0.133 0.000 1.052 271 S CB 0.571 63.713 63.200 -0.097 0.000 0.884 271 S HN 0.989 nan 8.310 nan 0.000 0.506 272 G N 1.503 110.306 108.800 0.005 0.000 2.420 272 G HA2 0.476 4.434 3.960 -0.002 0.000 0.284 272 G HA3 0.476 4.434 3.960 -0.002 0.000 0.284 272 G C -0.352 174.556 174.900 0.013 0.000 1.177 272 G CA -0.926 44.191 45.100 0.028 0.000 0.841 272 G HN 0.770 nan 8.290 nan 0.000 0.527 273 L N 1.184 122.349 121.223 -0.097 0.000 2.559 273 L HA 0.367 4.706 4.340 -0.002 0.000 0.282 273 L C 0.771 177.451 176.870 -0.317 0.000 1.232 273 L CA 0.686 55.279 54.840 -0.412 0.000 0.885 273 L CB 0.288 42.068 42.059 -0.464 0.000 1.131 273 L HN 0.693 nan 8.230 nan 0.000 0.498 274 A N 4.246 126.891 122.820 -0.292 0.000 2.384 274 A HA 0.904 5.223 4.320 -0.002 0.000 0.312 274 A C -0.789 176.723 177.584 -0.120 0.000 1.113 274 A CA -0.238 51.690 52.037 -0.181 0.000 0.779 274 A CB 1.288 20.224 19.000 -0.108 0.000 1.307 274 A HN 1.019 nan 8.150 nan 0.000 0.436 275 A N 0.317 123.125 122.820 -0.021 0.000 2.290 275 A HA 0.749 5.068 4.320 -0.002 0.000 0.310 275 A C 0.176 177.893 177.584 0.222 0.000 1.202 275 A CA 0.231 52.408 52.037 0.233 0.000 0.837 275 A CB 0.356 19.562 19.000 0.344 0.000 1.139 275 A HN 2.225 nan 8.150 nan 0.000 0.509 276 A N 1.751 124.736 122.820 0.276 0.000 2.413 276 A HA 0.936 5.255 4.320 -0.002 0.000 0.307 276 A C -0.880 176.902 177.584 0.328 0.000 1.087 276 A CA -0.448 51.631 52.037 0.069 0.000 0.750 276 A CB 0.802 19.813 19.000 0.019 0.000 1.296 276 A HN 1.949 nan 8.150 nan 0.000 0.423 277 W N 0.087 121.429 121.300 0.070 0.000 2.989 277 W HA 0.598 5.257 4.660 -0.002 0.000 0.344 277 W C -2.027 174.525 176.519 0.055 0.000 1.233 277 W CA -1.102 56.285 57.345 0.070 0.000 1.187 277 W CB 0.312 29.813 29.460 0.067 0.000 1.443 277 W HN 0.564 nan 8.180 nan 0.000 0.573 278 L N 3.334 124.713 121.223 0.260 0.000 2.499 278 L HA 0.062 4.401 4.340 -0.002 0.000 0.273 278 L C 1.759 178.719 176.870 0.149 0.000 1.195 278 L CA -0.044 54.877 54.840 0.135 0.000 0.882 278 L CB 0.410 42.556 42.059 0.145 0.000 1.133 278 L HN 0.732 nan 8.230 nan 0.000 0.483 279 K N 2.725 123.133 120.400 0.013 0.000 2.034 279 K HA -0.265 4.054 4.320 -0.002 0.000 0.214 279 K C 1.937 178.609 176.600 0.119 0.000 1.051 279 K CA 2.357 58.665 56.287 0.034 0.000 0.931 279 K CB -0.039 32.455 32.500 -0.010 0.000 0.715 279 K HN 0.730 nan 8.250 nan 0.000 0.446 280 R N 0.169 120.726 120.500 0.095 0.000 2.335 280 R HA 0.282 4.621 4.340 -0.002 0.000 0.223 280 R C 0.562 176.924 176.300 0.102 0.000 0.940 280 R CA 0.948 57.099 56.100 0.086 0.000 1.086 280 R CB -0.161 30.171 30.300 0.054 0.000 1.073 280 R HN 0.250 nan 8.270 nan 0.000 0.504 281 A N 0.563 123.477 122.820 0.156 0.000 3.159 281 A HA 0.602 4.921 4.320 -0.002 0.000 0.330 281 A C 0.516 178.200 177.584 0.167 0.000 1.032 281 A CA 0.164 52.284 52.037 0.138 0.000 0.841 281 A CB -0.188 18.890 19.000 0.130 0.000 1.093 281 A HN 0.905 nan 8.150 nan 0.000 0.478 282 Q N 1.049 120.924 119.800 0.125 0.000 2.326 282 Q HA 0.349 4.688 4.340 -0.002 0.000 0.314 282 Q C 0.185 176.115 176.000 -0.117 0.000 1.091 282 Q CA 0.528 56.361 55.803 0.051 0.000 0.974 282 Q CB -0.350 28.414 28.738 0.043 0.000 1.220 282 Q HN 0.849 nan 8.270 nan 0.000 0.398 283 L N 2.556 123.554 121.223 -0.375 0.000 2.543 283 L HA 0.131 4.470 4.340 -0.002 0.000 0.285 283 L C 1.617 178.367 176.870 -0.200 0.000 1.236 283 L CA 0.260 54.859 54.840 -0.400 0.000 0.871 283 L CB 0.221 41.901 42.059 -0.631 0.000 1.121 283 L HN 1.041 nan 8.230 nan 0.000 0.501 284 T N -0.142 114.328 114.554 -0.141 0.000 2.726 284 T HA 0.223 4.572 4.350 -0.002 0.000 0.294 284 T C 1.317 175.964 174.700 -0.088 0.000 1.013 284 T CA -0.030 62.017 62.100 -0.088 0.000 0.996 284 T CB 0.878 69.709 68.868 -0.062 0.000 1.016 284 T HN 0.686 nan 8.240 nan 0.000 0.529 285 K N 0.686 121.050 120.400 -0.060 0.000 2.001 285 K HA -0.027 4.292 4.320 -0.002 0.000 0.214 285 K C 0.237 176.804 176.600 -0.055 0.000 1.050 285 K CA 1.900 58.156 56.287 -0.052 0.000 0.934 285 K CB -2.642 29.837 32.500 -0.036 0.000 0.718 285 K HN 0.812 nan 8.250 nan 0.000 0.443 286 P HA -0.106 nan 4.420 nan 0.000 0.217 286 P C 1.605 178.898 177.300 -0.011 0.000 1.150 286 P CA 1.792 64.878 63.100 -0.024 0.000 0.832 286 P CB -0.129 31.565 31.700 -0.011 0.000 0.787 287 A N 0.297 123.081 122.820 -0.060 0.000 1.902 287 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 287 A C 2.498 180.051 177.584 -0.052 0.000 1.181 287 A CA 1.316 53.309 52.037 -0.072 0.000 0.623 287 A CB -1.102 17.823 19.000 -0.125 0.000 0.818 287 A HN -0.066 nan 8.150 nan 0.000 0.443 288 R N -0.197 120.243 120.500 -0.101 0.000 2.096 288 R HA -0.091 4.248 4.340 -0.002 0.000 0.240 288 R C 2.048 178.343 176.300 -0.009 0.000 1.139 288 R CA 1.665 57.705 56.100 -0.099 0.000 0.952 288 R CB -1.083 29.162 30.300 -0.092 0.000 0.854 288 R HN 0.609 nan 8.270 nan 0.000 0.436 289 L N -0.587 120.653 121.223 0.029 0.000 2.056 289 L HA -0.177 4.162 4.340 -0.002 0.000 0.207 289 L C 2.347 179.359 176.870 0.236 0.000 1.078 289 L CA 1.067 55.971 54.840 0.107 0.000 0.749 289 L CB -0.467 41.573 42.059 -0.031 0.000 0.901 289 L HN 0.097 nan 8.230 nan 0.000 0.433 290 F N 0.016 119.906 119.950 -0.101 0.000 2.102 290 F HA -0.219 4.307 4.527 -0.002 0.000 0.298 290 F C 2.253 178.036 175.800 -0.029 0.000 1.105 290 F CA 1.622 59.380 58.000 -0.403 0.000 1.239 290 F CB -0.408 38.177 39.000 -0.691 0.000 0.991 290 F HN -0.254 nan 8.300 nan 0.000 0.474 291 V N 0.632 120.520 119.914 -0.042 0.000 2.295 291 V HA -0.317 3.802 4.120 -0.002 0.000 0.246 291 V C 2.179 178.218 176.094 -0.091 0.000 1.049 291 V CA 2.300 64.557 62.300 -0.072 0.000 1.024 291 V CB -0.737 31.098 31.823 0.019 0.000 0.648 291 V HN 0.286 nan 8.190 nan 0.000 0.447 292 D N -1.188 119.210 120.400 -0.003 0.000 2.123 292 D HA -0.208 4.431 4.640 -0.002 0.000 0.196 292 D C 1.898 178.228 176.300 0.051 0.000 0.992 292 D CA 1.707 55.723 54.000 0.026 0.000 0.833 292 D CB -0.338 40.507 40.800 0.075 0.000 0.954 292 D HN 0.591 nan 8.370 nan 0.000 0.455 293 Y N 1.448 121.758 120.300 0.016 0.000 2.089 293 Y HA -0.275 4.273 4.550 -0.002 0.000 0.282 293 Y C 2.489 178.349 175.900 -0.067 0.000 1.139 293 Y CA 1.352 59.498 58.100 0.076 0.000 1.123 293 Y CB -0.701 37.956 38.460 0.328 0.000 0.980 293 Y HN -0.001 nan 8.280 nan 0.000 0.493 294 C N 1.129 120.241 119.300 -0.315 0.000 2.401 294 C HA -0.218 4.241 4.460 -0.002 0.000 0.276 294 C C 2.811 177.560 174.990 -0.401 0.000 1.233 294 C CA 1.587 60.333 59.018 -0.453 0.000 1.753 294 C CB -1.483 25.953 27.740 -0.506 0.000 2.029 294 C HN 0.610 nan 8.230 nan 0.000 0.478 295 R N 1.144 121.455 120.500 -0.316 0.000 2.094 295 R HA -0.180 4.159 4.340 -0.002 0.000 0.239 295 R C 2.417 178.583 176.300 -0.223 0.000 1.137 295 R CA 2.590 58.536 56.100 -0.257 0.000 0.943 295 R CB -0.472 29.726 30.300 -0.170 0.000 0.850 295 R HN 0.627 nan 8.270 nan 0.000 0.433 296 E N 0.936 121.017 120.200 -0.198 0.000 2.058 296 E HA -0.234 4.115 4.350 -0.002 0.000 0.194 296 E C 1.929 178.403 176.600 -0.209 0.000 0.997 296 E CA 1.543 57.844 56.400 -0.165 0.000 0.801 296 E CB -0.640 28.992 29.700 -0.113 0.000 0.746 296 E HN 0.483 nan 8.360 nan 0.000 0.450 297 Q N -0.267 119.334 119.800 -0.333 0.000 2.079 297 Q HA 0.033 4.372 4.340 -0.002 0.000 0.200 297 Q C 2.581 178.458 176.000 -0.204 0.000 0.974 297 Q CA 1.155 56.781 55.803 -0.295 0.000 0.840 297 Q CB -0.256 28.211 28.738 -0.453 0.000 0.898 297 Q HN 0.599 nan 8.270 nan 0.000 0.430 298 L N 0.053 121.124 121.223 -0.254 0.000 2.083 298 L HA -0.144 4.195 4.340 -0.002 0.000 0.209 298 L C 2.319 179.083 176.870 -0.176 0.000 1.083 298 L CA 1.075 55.764 54.840 -0.253 0.000 0.752 298 L CB -1.025 40.802 42.059 -0.385 0.000 0.899 298 L HN 0.273 nan 8.230 nan 0.000 0.433 299 G N 0.043 108.745 108.800 -0.162 0.000 2.739 299 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.216 299 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.216 299 G C 0.590 175.444 174.900 -0.076 0.000 1.298 299 G CA 1.849 46.883 45.100 -0.109 0.000 0.804 299 G HN 0.488 nan 8.290 nan 0.000 0.623 300 K N 0.000 120.358 120.400 -0.070 0.000 2.780 300 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 300 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 300 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543