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 2afi_1_F DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIME VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.507 177.584 -0.128 0.000 1.274 1 A CA 0.000 51.989 52.037 -0.081 0.000 0.836 1 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 2 M N 2.737 122.272 119.600 -0.108 0.000 2.239 2 M HA 0.295 4.775 4.480 -0.000 0.000 0.348 2 M C -0.081 176.119 176.300 -0.167 0.000 1.239 2 M CA 0.442 55.662 55.300 -0.133 0.000 1.114 2 M CB 0.191 32.764 32.600 -0.045 0.000 1.641 2 M HN 0.741 nan 8.290 nan 0.000 0.453 3 R N 3.814 124.151 120.500 -0.272 0.000 2.460 3 R HA 0.401 4.741 4.340 -0.000 0.000 0.303 3 R C -1.168 175.066 176.300 -0.110 0.000 0.968 3 R CA -0.699 55.267 56.100 -0.223 0.000 0.889 3 R CB 1.593 31.661 30.300 -0.387 0.000 1.123 3 R HN 0.657 nan 8.270 nan 0.000 0.455 4 Q N 1.644 121.400 119.800 -0.075 0.000 2.333 4 Q HA 0.391 4.731 4.340 -0.000 0.000 0.268 4 Q C -1.243 174.691 176.000 -0.111 0.000 1.007 4 Q CA -0.425 55.332 55.803 -0.076 0.000 0.810 4 Q CB 2.007 30.783 28.738 0.063 0.000 1.264 4 Q HN 0.584 nan 8.270 nan 0.000 0.452 5 C N 1.813 120.941 119.300 -0.287 0.000 2.563 5 C HA 0.960 5.420 4.460 -0.000 0.000 0.314 5 C C -0.292 174.656 174.990 -0.070 0.000 1.199 5 C CA -0.759 58.089 59.018 -0.283 0.000 1.564 5 C CB 1.193 28.562 27.740 -0.618 0.000 2.173 5 C HN 0.862 nan 8.230 nan 0.000 0.485 6 A N 2.965 125.840 122.820 0.093 0.000 2.355 6 A HA 0.879 5.199 4.320 -0.000 0.000 0.317 6 A C -1.012 176.784 177.584 0.353 0.000 1.094 6 A CA -0.319 51.906 52.037 0.314 0.000 0.764 6 A CB 0.595 19.809 19.000 0.357 0.000 1.230 6 A HN 0.714 nan 8.150 nan 0.000 0.448 7 I N 2.181 123.017 120.570 0.442 0.000 2.362 7 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 7 I C -0.958 175.417 176.117 0.430 0.000 0.994 7 I CA -0.301 61.227 61.300 0.381 0.000 1.158 7 I CB 0.353 38.528 38.000 0.291 0.000 1.315 7 I HN 0.680 nan 8.210 nan 0.000 0.451 8 Y N 3.333 123.705 120.300 0.119 0.000 2.462 8 Y HA 0.765 5.315 4.550 -0.000 0.000 0.346 8 Y C 0.687 176.624 175.900 0.062 0.000 0.976 8 Y CA -0.752 57.396 58.100 0.080 0.000 1.044 8 Y CB 2.801 41.298 38.460 0.062 0.000 1.230 8 Y HN 0.708 nan 8.280 nan 0.000 0.455 9 G N 2.408 111.290 108.800 0.138 0.000 2.441 9 G HA2 0.167 4.127 3.960 -0.000 0.000 0.294 9 G HA3 0.167 4.127 3.960 -0.000 0.000 0.294 9 G C -2.209 172.716 174.900 0.042 0.000 1.393 9 G CA -1.045 44.112 45.100 0.095 0.000 0.796 9 G HN 0.314 nan 8.290 nan 0.000 0.494 10 K N 0.440 120.867 120.400 0.045 0.000 2.326 10 K HA 0.448 4.768 4.320 -0.000 0.000 0.275 10 K C 0.934 177.539 176.600 0.008 0.000 1.018 10 K CA 0.192 56.495 56.287 0.027 0.000 0.962 10 K CB 0.615 33.141 32.500 0.045 0.000 0.953 10 K HN 0.812 nan 8.250 nan 0.000 0.475 11 G N 0.792 109.585 108.800 -0.012 0.000 2.554 11 G HA2 0.295 4.255 3.960 -0.000 0.000 0.238 11 G HA3 0.295 4.255 3.960 -0.000 0.000 0.238 11 G C 0.798 175.695 174.900 -0.004 0.000 1.259 11 G CA 0.306 45.396 45.100 -0.016 0.000 0.843 11 G HN 0.891 nan 8.290 nan 0.000 0.582 12 G N 0.635 109.433 108.800 -0.003 0.000 2.184 12 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.264 12 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.264 12 G C 1.128 176.030 174.900 0.003 0.000 0.975 12 G CA 0.937 46.036 45.100 -0.001 0.000 0.642 12 G HN 1.668 nan 8.290 nan 0.000 0.536 13 I N -2.589 117.986 120.570 0.009 0.000 3.793 13 I HA 0.531 4.701 4.170 -0.000 0.000 0.315 13 I C 1.488 177.613 176.117 0.012 0.000 1.275 13 I CA 0.773 62.081 61.300 0.012 0.000 1.214 13 I CB 0.159 38.173 38.000 0.023 0.000 1.018 13 I HN 1.177 nan 8.210 nan 0.000 0.439 14 G N 2.109 110.915 108.800 0.011 0.000 2.141 14 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.195 14 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.195 14 G C 0.556 175.464 174.900 0.013 0.000 1.012 14 G CA 0.251 45.357 45.100 0.009 0.000 0.696 14 G HN 0.456 nan 8.290 nan 0.000 0.508 15 K N 0.194 120.607 120.400 0.022 0.000 2.057 15 K HA 0.037 4.357 4.320 -0.000 0.000 0.206 15 K C 2.675 179.287 176.600 0.020 0.000 1.050 15 K CA 1.594 57.905 56.287 0.040 0.000 0.935 15 K CB -0.167 32.365 32.500 0.053 0.000 0.715 15 K HN 0.303 nan 8.250 nan 0.000 0.439 16 S N 0.106 115.808 115.700 0.004 0.000 2.368 16 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 16 S C 1.948 176.512 174.600 -0.061 0.000 1.029 16 S CA 1.559 59.750 58.200 -0.015 0.000 0.988 16 S CB -0.216 62.978 63.200 -0.010 0.000 0.838 16 S HN 0.338 nan 8.310 nan 0.000 0.462 17 T N 1.637 116.153 114.554 -0.063 0.000 2.777 17 T HA -0.066 4.283 4.350 -0.000 0.000 0.266 17 T C 2.049 176.626 174.700 -0.205 0.000 1.040 17 T CA 1.609 63.646 62.100 -0.104 0.000 1.141 17 T CB -0.594 68.244 68.868 -0.050 0.000 0.868 17 T HN 0.382 nan 8.240 nan 0.000 0.444 18 T N 1.784 116.248 114.554 -0.151 0.000 2.777 18 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 18 T C 2.307 176.851 174.700 -0.261 0.000 1.040 18 T CA 1.529 63.502 62.100 -0.212 0.000 1.141 18 T CB -0.606 68.237 68.868 -0.042 0.000 0.868 18 T HN 0.388 nan 8.240 nan 0.000 0.444 19 T N 2.291 116.751 114.554 -0.157 0.000 2.746 19 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 19 T C 2.150 176.676 174.700 -0.289 0.000 1.039 19 T CA 1.130 63.128 62.100 -0.171 0.000 1.142 19 T CB -0.254 68.600 68.868 -0.024 0.000 0.866 19 T HN 0.457 nan 8.240 nan 0.000 0.444 20 Q N 0.671 120.333 119.800 -0.230 0.000 2.079 20 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 20 Q C 2.314 178.139 176.000 -0.292 0.000 0.974 20 Q CA 1.311 56.980 55.803 -0.224 0.000 0.840 20 Q CB -0.215 28.424 28.738 -0.165 0.000 0.898 20 Q HN 0.520 nan 8.270 nan 0.000 0.430 21 N N 0.600 119.061 118.700 -0.399 0.000 2.142 21 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 21 N C 1.619 176.870 175.510 -0.431 0.000 1.023 21 N CA 0.845 53.590 53.050 -0.508 0.000 0.852 21 N CB -0.141 37.715 38.487 -1.053 0.000 0.998 21 N HN 0.127 nan 8.380 nan 0.000 0.424 22 L N 0.290 121.237 121.223 -0.461 0.000 2.046 22 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 22 L C 1.636 178.258 176.870 -0.412 0.000 1.077 22 L CA 1.524 56.129 54.840 -0.391 0.000 0.747 22 L CB -0.641 41.163 42.059 -0.425 0.000 0.896 22 L HN -0.026 nan 8.230 nan 0.000 0.432 23 V N 0.435 120.048 119.914 -0.500 0.000 2.515 23 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 23 V C 2.871 178.866 176.094 -0.165 0.000 1.058 23 V CA 1.404 63.455 62.300 -0.415 0.000 1.064 23 V CB -1.280 30.310 31.823 -0.387 0.000 0.675 23 V HN 0.660 nan 8.190 nan 0.000 0.461 24 A N 0.119 122.871 122.820 -0.114 0.000 1.898 24 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 24 A C 2.444 180.086 177.584 0.096 0.000 1.181 24 A CA 1.871 53.956 52.037 0.079 0.000 0.620 24 A CB -0.723 18.262 19.000 -0.025 0.000 0.819 24 A HN 0.537 nan 8.150 nan 0.000 0.442 25 A N -0.274 122.534 122.820 -0.020 0.000 1.902 25 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 25 A C 2.167 179.736 177.584 -0.025 0.000 1.181 25 A CA 1.558 53.588 52.037 -0.012 0.000 0.623 25 A CB -0.615 18.356 19.000 -0.049 0.000 0.818 25 A HN 0.462 nan 8.150 nan 0.000 0.443 26 L N -0.885 120.293 121.223 -0.075 0.000 2.093 26 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 26 L C 3.026 179.891 176.870 -0.008 0.000 1.085 26 L CA 0.945 55.751 54.840 -0.056 0.000 0.755 26 L CB -0.404 41.590 42.059 -0.109 0.000 0.904 26 L HN 0.427 nan 8.230 nan 0.000 0.435 27 A N -0.562 122.251 122.820 -0.012 0.000 1.969 27 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 27 A C 2.278 179.832 177.584 -0.049 0.000 1.169 27 A CA 1.589 53.605 52.037 -0.036 0.000 0.635 27 A CB -0.403 18.567 19.000 -0.051 0.000 0.810 27 A HN 0.460 nan 8.150 nan 0.000 0.445 28 E N -0.430 119.778 120.200 0.012 0.000 2.072 28 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 28 E C 2.031 178.634 176.600 0.004 0.000 0.985 28 E CA 1.292 57.708 56.400 0.025 0.000 0.801 28 E CB -0.182 29.561 29.700 0.071 0.000 0.750 28 E HN 0.669 nan 8.360 nan 0.000 0.452 29 M N -1.191 118.413 119.600 0.007 0.000 2.132 29 M HA -0.009 4.471 4.480 -0.000 0.000 0.263 29 M C 1.562 177.871 176.300 0.015 0.000 1.065 29 M CA 1.555 56.863 55.300 0.013 0.000 1.122 29 M CB 0.290 32.901 32.600 0.019 0.000 1.365 29 M HN 0.400 nan 8.290 nan 0.000 0.411 30 G N 0.297 109.105 108.800 0.013 0.000 2.164 30 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.154 30 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.154 30 G C -0.171 174.754 174.900 0.042 0.000 1.014 30 G CA -0.563 44.544 45.100 0.012 0.000 0.683 30 G HN 0.194 nan 8.290 nan 0.000 0.500 31 K N 0.784 121.235 120.400 0.085 0.000 2.270 31 K HA 0.348 4.668 4.320 -0.000 0.000 0.276 31 K C 0.422 177.093 176.600 0.120 0.000 1.023 31 K CA -0.169 56.209 56.287 0.152 0.000 0.955 31 K CB 1.075 33.768 32.500 0.321 0.000 0.975 31 K HN 0.247 nan 8.250 nan 0.000 0.471 32 K N 1.484 121.943 120.400 0.098 0.000 2.312 32 K HA 0.264 4.584 4.320 -0.000 0.000 0.287 32 K C -0.468 176.204 176.600 0.120 0.000 1.062 32 K CA -0.334 55.993 56.287 0.067 0.000 0.934 32 K CB 0.922 33.442 32.500 0.032 0.000 1.027 32 K HN 0.187 nan 8.250 nan 0.000 0.478 33 V N 3.988 123.970 119.914 0.114 0.000 2.876 33 V HA 0.451 4.571 4.120 -0.000 0.000 0.312 33 V C -0.707 175.448 176.094 0.102 0.000 1.085 33 V CA -0.985 61.417 62.300 0.170 0.000 0.945 33 V CB 2.028 33.977 31.823 0.210 0.000 1.017 33 V HN 0.774 nan 8.190 nan 0.000 0.428 34 M N 4.699 124.368 119.600 0.115 0.000 2.321 34 M HA 0.686 5.166 4.480 -0.000 0.000 0.315 34 M C -1.858 174.487 176.300 0.075 0.000 1.052 34 M CA -0.488 54.843 55.300 0.052 0.000 0.936 34 M CB 1.532 34.123 32.600 -0.016 0.000 1.639 34 M HN 0.611 nan 8.290 nan 0.000 0.433 35 I N 5.217 125.823 120.570 0.059 0.000 2.406 35 I HA 0.541 4.711 4.170 -0.000 0.000 0.290 35 I C -0.965 175.204 176.117 0.087 0.000 0.999 35 I CA -0.982 60.367 61.300 0.080 0.000 1.124 35 I CB 1.794 39.827 38.000 0.055 0.000 1.289 35 I HN 0.314 nan 8.210 nan 0.000 0.441 36 V N 4.070 124.070 119.914 0.144 0.000 2.444 36 V HA 0.693 4.813 4.120 -0.000 0.000 0.294 36 V C 0.406 176.638 176.094 0.230 0.000 1.022 36 V CA -0.602 61.826 62.300 0.214 0.000 0.850 36 V CB 1.548 33.605 31.823 0.390 0.000 0.992 36 V HN 0.909 nan 8.190 nan 0.000 0.426 37 G N 1.640 110.530 108.800 0.150 0.000 2.335 37 G HA2 0.434 4.394 3.960 -0.000 0.000 0.314 37 G HA3 0.434 4.394 3.960 -0.000 0.000 0.314 37 G C 0.303 175.270 174.900 0.110 0.000 1.129 37 G CA -0.302 44.874 45.100 0.127 0.000 0.912 37 G HN 0.880 nan 8.290 nan 0.000 0.443 38 C N 1.748 121.116 119.300 0.113 0.000 2.791 38 C HA 0.186 4.646 4.460 -0.000 0.000 0.270 38 C C 0.824 175.883 174.990 0.115 0.000 1.257 38 C CA -0.898 58.167 59.018 0.079 0.000 1.699 38 C CB -1.000 26.769 27.740 0.049 0.000 1.904 38 C HN 0.679 nan 8.230 nan 0.000 0.603 39 D N 1.471 121.930 120.400 0.098 0.000 2.302 39 D HA 0.139 4.779 4.640 -0.000 0.000 0.248 39 D C -1.744 174.604 176.300 0.080 0.000 1.094 39 D CA -1.326 52.730 54.000 0.093 0.000 0.897 39 D CB 1.725 42.551 40.800 0.045 0.000 1.200 39 D HN 0.001 nan 8.370 nan 0.000 0.429 40 P HA -0.047 nan 4.420 nan 0.000 0.223 40 P C 1.144 178.465 177.300 0.035 0.000 1.151 40 P CA 0.756 63.893 63.100 0.062 0.000 0.787 40 P CB 0.397 32.142 31.700 0.074 0.000 0.788 41 K N -0.420 119.998 120.400 0.029 0.000 2.057 41 K HA -0.027 4.293 4.320 -0.000 0.000 0.207 41 K C 1.279 177.887 176.600 0.014 0.000 1.049 41 K CA 1.292 57.589 56.287 0.016 0.000 0.931 41 K CB -0.680 31.826 32.500 0.010 0.000 0.714 41 K HN 0.021 nan 8.250 nan 0.000 0.440 42 A N 2.360 125.192 122.820 0.020 0.000 2.905 42 A HA -0.157 4.163 4.320 -0.000 0.000 0.260 42 A C 0.724 178.313 177.584 0.010 0.000 1.398 42 A CA 1.389 53.436 52.037 0.017 0.000 0.840 42 A CB -2.094 16.914 19.000 0.012 0.000 1.059 42 A HN 0.631 nan 8.150 nan 0.000 0.647 43 D N -0.932 119.472 120.400 0.006 0.000 2.349 43 D HA 0.152 4.792 4.640 -0.000 0.000 0.214 43 D C 1.241 177.537 176.300 -0.005 0.000 1.063 43 D CA 0.717 54.717 54.000 -0.001 0.000 0.847 43 D CB -0.411 40.386 40.800 -0.004 0.000 0.933 43 D HN 0.389 nan 8.370 nan 0.000 0.513 44 S N 0.504 116.206 115.700 0.004 0.000 2.383 44 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 44 S C 1.978 176.576 174.600 -0.004 0.000 1.026 44 S CA 1.738 59.942 58.200 0.006 0.000 0.981 44 S CB -0.301 62.917 63.200 0.030 0.000 0.818 44 S HN 0.609 nan 8.310 nan 0.000 0.472 45 T N -0.474 114.079 114.554 -0.001 0.000 3.086 45 T HA 0.281 4.631 4.350 -0.000 0.000 0.250 45 T C 1.322 176.007 174.700 -0.024 0.000 1.074 45 T CA -0.191 61.902 62.100 -0.011 0.000 0.988 45 T CB 0.072 68.941 68.868 0.002 0.000 0.988 45 T HN 0.232 nan 8.240 nan 0.000 0.530 46 R N 0.901 121.389 120.500 -0.020 0.000 2.075 46 R HA 0.105 4.445 4.340 -0.000 0.000 0.232 46 R C 2.084 178.368 176.300 -0.025 0.000 1.126 46 R CA 1.060 57.150 56.100 -0.016 0.000 0.963 46 R CB -0.434 29.860 30.300 -0.009 0.000 0.858 46 R HN 0.372 nan 8.270 nan 0.000 0.435 47 L N 0.503 121.698 121.223 -0.046 0.000 2.056 47 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 47 L C 2.393 179.189 176.870 -0.124 0.000 1.078 47 L CA 0.943 55.749 54.840 -0.057 0.000 0.749 47 L CB -0.507 41.505 42.059 -0.079 0.000 0.901 47 L HN 0.269 nan 8.230 nan 0.000 0.433 48 I N -0.151 120.334 120.570 -0.143 0.000 2.252 48 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 48 I C 2.583 178.519 176.117 -0.302 0.000 1.102 48 I CA 1.436 62.623 61.300 -0.188 0.000 1.385 48 I CB -0.824 37.122 38.000 -0.090 0.000 1.064 48 I HN 0.280 nan 8.210 nan 0.000 0.414 49 L N -0.113 121.001 121.223 -0.182 0.000 2.093 49 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 49 L C 0.499 177.318 176.870 -0.086 0.000 1.085 49 L CA 1.123 55.885 54.840 -0.129 0.000 0.755 49 L CB -0.301 41.734 42.059 -0.039 0.000 0.904 49 L HN 0.395 nan 8.230 nan 0.000 0.435 50 H N -0.121 118.947 119.070 -0.004 0.000 2.933 50 H HA -0.098 4.458 4.556 -0.000 0.000 0.301 50 H C -0.021 175.303 175.328 -0.005 0.000 1.280 50 H CA 0.536 56.580 56.048 -0.008 0.000 1.155 50 H CB -2.073 27.692 29.762 0.005 0.000 1.379 50 H HN 0.434 nan 8.280 nan 0.000 0.419 51 S N -1.861 113.896 115.700 0.094 0.000 2.549 51 S HA 0.530 5.000 4.470 -0.000 0.000 0.280 51 S C 1.048 175.667 174.600 0.031 0.000 1.109 51 S CA -0.652 57.579 58.200 0.052 0.000 0.905 51 S CB 3.528 66.749 63.200 0.035 0.000 1.081 51 S HN 0.260 nan 8.310 nan 0.000 0.477 52 K N 1.049 121.460 120.400 0.019 0.000 2.057 52 K HA 0.203 4.523 4.320 -0.000 0.000 0.206 52 K C 0.569 177.172 176.600 0.006 0.000 1.050 52 K CA 1.402 57.694 56.287 0.009 0.000 0.935 52 K CB -0.165 32.337 32.500 0.004 0.000 0.715 52 K HN 0.864 nan 8.250 nan 0.000 0.439 53 A N 0.348 123.172 122.820 0.007 0.000 2.515 53 A HA 0.409 4.729 4.320 -0.000 0.000 0.296 53 A C -1.682 175.905 177.584 0.005 0.000 1.094 53 A CA -0.729 51.311 52.037 0.004 0.000 0.718 53 A CB 1.584 20.585 19.000 0.001 0.000 1.307 53 A HN 0.258 nan 8.150 nan 0.000 0.408 54 Q N 1.046 120.848 119.800 0.003 0.000 2.331 54 Q HA 0.396 4.736 4.340 -0.000 0.000 0.267 54 Q C -0.999 175.000 176.000 -0.002 0.000 1.006 54 Q CA -0.407 55.398 55.803 0.003 0.000 0.818 54 Q CB 0.941 29.682 28.738 0.005 0.000 1.276 54 Q HN 0.815 nan 8.270 nan 0.000 0.450 55 N N 2.364 121.061 118.700 -0.005 0.000 2.497 55 N HA 0.114 4.854 4.740 -0.000 0.000 0.268 55 N C -0.250 175.248 175.510 -0.020 0.000 1.171 55 N CA 0.168 53.210 53.050 -0.013 0.000 0.948 55 N CB 0.901 39.380 38.487 -0.015 0.000 1.069 55 N HN 0.714 nan 8.380 nan 0.000 0.460 56 T N -1.139 113.398 114.554 -0.030 0.000 2.862 56 T HA 0.330 4.680 4.350 -0.000 0.000 0.276 56 T C 1.480 176.130 174.700 -0.083 0.000 0.974 56 T CA -0.717 61.357 62.100 -0.042 0.000 0.966 56 T CB 0.748 69.596 68.868 -0.035 0.000 1.072 56 T HN 0.301 nan 8.240 nan 0.000 0.538 57 I N 0.055 120.556 120.570 -0.116 0.000 2.252 57 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 57 I C 2.557 178.560 176.117 -0.189 0.000 1.102 57 I CA 1.034 62.197 61.300 -0.228 0.000 1.385 57 I CB -0.329 37.517 38.000 -0.257 0.000 1.064 57 I HN 0.512 nan 8.210 nan 0.000 0.414 58 M N 0.277 119.804 119.600 -0.121 0.000 2.086 58 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 58 M C 2.173 178.426 176.300 -0.078 0.000 1.067 58 M CA 1.783 57.029 55.300 -0.092 0.000 1.116 58 M CB -1.154 31.408 32.600 -0.062 0.000 1.348 58 M HN 0.206 nan 8.290 nan 0.000 0.407 59 E N -0.693 119.468 120.200 -0.065 0.000 2.072 59 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 59 E C 2.121 178.686 176.600 -0.058 0.000 0.985 59 E CA 1.041 57.410 56.400 -0.050 0.000 0.801 59 E CB -0.043 29.634 29.700 -0.037 0.000 0.750 59 E HN 0.420 nan 8.360 nan 0.000 0.452 60 M N -0.032 119.521 119.600 -0.078 0.000 2.229 60 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 60 M C 2.379 178.621 176.300 -0.097 0.000 1.063 60 M CA 1.040 56.290 55.300 -0.083 0.000 1.114 60 M CB -0.082 32.458 32.600 -0.100 0.000 1.387 60 M HN 0.131 nan 8.290 nan 0.000 0.420 61 A N 0.450 123.193 122.820 -0.128 0.000 1.969 61 A HA 0.205 4.525 4.320 -0.000 0.000 0.218 61 A C 1.330 178.872 177.584 -0.070 0.000 1.169 61 A CA 1.177 53.141 52.037 -0.122 0.000 0.635 61 A CB -0.585 18.327 19.000 -0.147 0.000 0.810 61 A HN 0.436 nan 8.150 nan 0.000 0.445 62 A N -2.215 120.569 122.820 -0.059 0.000 2.287 62 A HA 0.538 4.858 4.320 -0.000 0.000 0.273 62 A C 0.809 178.374 177.584 -0.032 0.000 1.091 62 A CA 0.631 52.644 52.037 -0.039 0.000 0.817 62 A CB 0.502 19.481 19.000 -0.036 0.000 1.069 62 A HN 0.519 nan 8.150 nan 0.000 0.492 63 E N -1.531 118.656 120.200 -0.023 0.000 4.625 63 E HA -0.315 4.035 4.350 -0.000 0.000 0.165 63 E C 1.448 178.039 176.600 -0.016 0.000 1.173 63 E CA 2.689 59.078 56.400 -0.018 0.000 2.452 63 E CB -1.786 27.902 29.700 -0.019 0.000 1.745 63 E HN 1.144 nan 8.360 nan 0.000 0.486 64 A N -0.322 122.486 122.820 -0.021 0.000 1.898 64 A HA 0.289 4.609 4.320 -0.000 0.000 0.216 64 A C 2.259 179.835 177.584 -0.013 0.000 1.181 64 A CA 2.576 54.603 52.037 -0.016 0.000 0.620 64 A CB -0.835 18.150 19.000 -0.025 0.000 0.819 64 A HN 1.433 nan 8.150 nan 0.000 0.442 65 G N -2.301 106.488 108.800 -0.019 0.000 2.184 65 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.264 65 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.264 65 G C 0.327 175.220 174.900 -0.012 0.000 0.975 65 G CA 0.916 46.007 45.100 -0.016 0.000 0.642 65 G HN 1.269 nan 8.290 nan 0.000 0.536 66 T N -0.879 113.669 114.554 -0.011 0.000 2.916 66 T HA 0.538 4.888 4.350 -0.000 0.000 0.298 66 T C 0.975 175.675 174.700 -0.000 0.000 1.031 66 T CA 0.004 62.105 62.100 0.001 0.000 0.993 66 T CB 2.437 71.312 68.868 0.013 0.000 1.045 66 T HN 0.259 nan 8.240 nan 0.000 0.454 67 V N 1.711 121.631 119.914 0.009 0.000 2.307 67 V HA -0.097 4.023 4.120 -0.000 0.000 0.245 67 V C 2.452 178.626 176.094 0.133 0.000 1.045 67 V CA 1.995 64.303 62.300 0.014 0.000 1.024 67 V CB -0.184 31.662 31.823 0.037 0.000 0.651 67 V HN 1.018 nan 8.190 nan 0.000 0.449 68 E N -0.873 119.421 120.200 0.157 0.000 2.358 68 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 68 E C 1.646 178.338 176.600 0.152 0.000 1.010 68 E CA 0.714 57.233 56.400 0.197 0.000 0.856 68 E CB 0.027 29.793 29.700 0.111 0.000 0.795 68 E HN 0.554 nan 8.360 nan 0.000 0.504 69 D N 0.189 120.648 120.400 0.098 0.000 2.178 69 D HA -0.092 4.547 4.640 -0.000 0.000 0.202 69 D C 0.359 176.705 176.300 0.076 0.000 0.974 69 D CA 0.317 54.356 54.000 0.065 0.000 0.841 69 D CB -0.008 40.814 40.800 0.036 0.000 0.953 69 D HN 0.146 nan 8.370 nan 0.000 0.478 70 L N 1.523 122.799 121.223 0.087 0.000 2.455 70 L HA 0.096 4.436 4.340 -0.000 0.000 0.272 70 L C 0.217 177.201 176.870 0.190 0.000 1.174 70 L CA 0.113 54.995 54.840 0.070 0.000 0.869 70 L CB 0.560 42.578 42.059 -0.069 0.000 1.130 70 L HN -0.123 nan 8.230 nan 0.000 0.474 71 E N 2.792 123.073 120.200 0.135 0.000 2.343 71 E HA 0.047 4.397 4.350 -0.000 0.000 0.269 71 E C 0.613 177.336 176.600 0.205 0.000 1.047 71 E CA -0.462 56.027 56.400 0.148 0.000 0.874 71 E CB 1.440 31.186 29.700 0.078 0.000 1.033 71 E HN 0.774 nan 8.360 nan 0.000 0.409 72 L N 3.991 125.320 121.223 0.178 0.000 2.056 72 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 72 L C 1.671 178.601 176.870 0.101 0.000 1.078 72 L CA 1.872 56.807 54.840 0.159 0.000 0.749 72 L CB -0.179 41.898 42.059 0.030 0.000 0.901 72 L HN 0.565 nan 8.230 nan 0.000 0.433 73 E N 0.066 120.303 120.200 0.061 0.000 2.077 73 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 73 E C 1.839 178.465 176.600 0.043 0.000 0.989 73 E CA 1.735 58.159 56.400 0.040 0.000 0.800 73 E CB -0.372 29.344 29.700 0.027 0.000 0.746 73 E HN 0.591 nan 8.360 nan 0.000 0.452 74 D N -0.620 119.810 120.400 0.049 0.000 2.117 74 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 74 D C 1.853 178.175 176.300 0.036 0.000 0.982 74 D CA 0.926 54.947 54.000 0.035 0.000 0.828 74 D CB -0.030 40.786 40.800 0.028 0.000 0.967 74 D HN -0.020 nan 8.370 nan 0.000 0.464 75 V N 0.293 120.245 119.914 0.063 0.000 2.358 75 V HA -0.061 4.059 4.120 -0.000 0.000 0.246 75 V C 0.803 176.937 176.094 0.066 0.000 1.047 75 V CA 0.743 63.078 62.300 0.059 0.000 1.035 75 V CB -0.205 31.683 31.823 0.108 0.000 0.658 75 V HN 0.137 nan 8.190 nan 0.000 0.452 76 L N 1.438 122.707 121.223 0.076 0.000 2.287 76 L HA 0.515 4.855 4.340 -0.000 0.000 0.287 76 L C -0.545 176.342 176.870 0.028 0.000 1.022 76 L CA -0.013 54.856 54.840 0.048 0.000 0.814 76 L CB 1.005 43.089 42.059 0.041 0.000 1.217 76 L HN -0.067 nan 8.230 nan 0.000 0.420 77 K N 4.840 125.251 120.400 0.019 0.000 2.345 77 K HA 0.649 4.969 4.320 -0.000 0.000 0.255 77 K C -0.784 175.819 176.600 0.005 0.000 0.934 77 K CA -0.574 55.721 56.287 0.012 0.000 0.801 77 K CB 1.982 34.490 32.500 0.013 0.000 1.137 77 K HN 0.682 nan 8.250 nan 0.000 0.424 78 A N 2.375 125.196 122.820 0.002 0.000 2.409 78 A HA 0.552 4.872 4.320 -0.000 0.000 0.262 78 A C 0.715 178.294 177.584 -0.008 0.000 1.113 78 A CA 0.216 52.250 52.037 -0.005 0.000 0.790 78 A CB 0.227 19.222 19.000 -0.008 0.000 1.046 78 A HN 0.742 nan 8.150 nan 0.000 0.496 79 G N 0.103 108.894 108.800 -0.016 0.000 2.543 79 G HA2 0.424 4.384 3.960 -0.000 0.000 0.267 79 G HA3 0.424 4.384 3.960 -0.000 0.000 0.267 79 G C -0.172 174.728 174.900 0.001 0.000 1.406 79 G CA -0.550 44.537 45.100 -0.022 0.000 1.048 79 G HN 0.881 nan 8.290 nan 0.000 0.548 80 Y N -0.039 120.184 120.300 -0.128 0.000 2.511 80 Y HA 0.363 4.913 4.550 -0.000 0.000 0.332 80 Y C 1.278 177.147 175.900 -0.052 0.000 1.177 80 Y CA 0.803 58.853 58.100 -0.082 0.000 1.422 80 Y CB 0.766 39.160 38.460 -0.110 0.000 1.271 80 Y HN 1.213 nan 8.280 nan 0.000 0.550 81 G N 2.836 111.170 108.800 -0.776 0.000 2.162 81 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.260 81 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.260 81 G C 1.033 175.780 174.900 -0.256 0.000 0.976 81 G CA 0.657 45.372 45.100 -0.641 0.000 0.655 81 G HN 2.201 nan 8.290 nan 0.000 0.533 82 G N -2.012 106.689 108.800 -0.165 0.000 2.148 82 G HA2 0.058 4.018 3.960 -0.000 0.000 0.254 82 G HA3 0.058 4.018 3.960 -0.000 0.000 0.254 82 G C 1.015 175.886 174.900 -0.048 0.000 0.981 82 G CA 1.413 46.464 45.100 -0.082 0.000 0.670 82 G HN 2.348 nan 8.290 nan 0.000 0.528 83 V N -1.852 118.037 119.914 -0.041 0.000 2.555 83 V HA 0.621 4.741 4.120 -0.000 0.000 0.286 83 V C 0.579 176.669 176.094 -0.007 0.000 1.044 83 V CA -1.279 61.015 62.300 -0.011 0.000 1.026 83 V CB 1.272 33.096 31.823 0.000 0.000 0.981 83 V HN 0.188 nan 8.190 nan 0.000 0.480 84 K N 4.098 124.497 120.400 -0.002 0.000 2.322 84 K HA 0.391 4.711 4.320 -0.000 0.000 0.283 84 K C -0.620 175.982 176.600 0.004 0.000 1.042 84 K CA -0.025 56.259 56.287 -0.005 0.000 0.958 84 K CB 1.048 33.539 32.500 -0.016 0.000 0.984 84 K HN 0.934 nan 8.250 nan 0.000 0.473 85 C N 2.890 122.192 119.300 0.004 0.000 2.319 85 C HA 0.580 5.040 4.460 -0.000 0.000 0.323 85 C C 0.158 175.161 174.990 0.021 0.000 1.277 85 C CA -1.093 57.932 59.018 0.011 0.000 1.517 85 C CB 0.860 28.598 27.740 -0.003 0.000 2.206 85 C HN 0.615 nan 8.230 nan 0.000 0.486 86 V N 3.083 123.020 119.914 0.037 0.000 3.007 86 V HA 0.713 4.833 4.120 -0.000 0.000 0.311 86 V C -1.514 174.613 176.094 0.054 0.000 1.120 86 V CA -0.157 62.171 62.300 0.047 0.000 0.980 86 V CB 2.256 34.116 31.823 0.061 0.000 1.033 86 V HN 0.827 nan 8.190 nan 0.000 0.429 87 E N 2.810 123.034 120.200 0.039 0.000 2.185 87 E HA 0.469 4.819 4.350 -0.000 0.000 0.261 87 E C 0.372 176.984 176.600 0.021 0.000 0.879 87 E CA -0.247 56.174 56.400 0.034 0.000 0.756 87 E CB 2.078 31.789 29.700 0.018 0.000 1.152 87 E HN 0.734 nan 8.360 nan 0.000 0.416 88 S N 1.652 117.372 115.700 0.034 0.000 2.368 88 S HA 0.005 4.475 4.470 -0.000 0.000 0.224 88 S C 1.116 175.708 174.600 -0.013 0.000 1.029 88 S CA 0.920 59.126 58.200 0.011 0.000 0.988 88 S CB -0.257 62.952 63.200 0.015 0.000 0.838 88 S HN 0.868 nan 8.310 nan 0.000 0.462 89 G N 0.390 109.190 108.800 0.001 0.000 2.601 89 G HA2 0.151 4.111 3.960 -0.000 0.000 0.261 89 G HA3 0.151 4.111 3.960 -0.000 0.000 0.261 89 G C 0.048 174.939 174.900 -0.015 0.000 1.289 89 G CA -0.254 44.843 45.100 -0.005 0.000 0.920 89 G HN 1.306 nan 8.290 nan 0.000 0.571 90 G N -1.747 107.042 108.800 -0.018 0.000 2.441 90 G HA2 0.788 4.748 3.960 -0.000 0.000 0.294 90 G HA3 0.788 4.748 3.960 -0.000 0.000 0.294 90 G C -2.996 171.892 174.900 -0.021 0.000 1.393 90 G CA 0.374 45.458 45.100 -0.026 0.000 0.796 90 G HN 1.030 nan 8.290 nan 0.000 0.494 91 P HA 0.267 nan 4.420 nan 0.000 0.272 91 P C -0.316 176.981 177.300 -0.005 0.000 1.240 91 P CA -0.126 62.964 63.100 -0.016 0.000 0.791 91 P CB 0.733 32.422 31.700 -0.018 0.000 0.978 92 E N 1.247 121.444 120.200 -0.006 0.000 2.392 92 E HA 0.141 4.491 4.350 -0.000 0.000 0.264 92 E C -2.042 174.560 176.600 0.004 0.000 1.024 92 E CA -1.506 54.894 56.400 -0.001 0.000 0.903 92 E CB -0.674 29.024 29.700 -0.003 0.000 0.963 92 E HN 0.326 nan 8.360 nan 0.000 0.432 93 P HA -0.079 nan 4.420 nan 0.000 0.265 93 P C 0.704 178.010 177.300 0.011 0.000 1.187 93 P CA 1.127 64.235 63.100 0.013 0.000 0.766 93 P CB 0.457 32.165 31.700 0.013 0.000 0.820 94 G N 1.159 109.968 108.800 0.015 0.000 2.234 94 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.260 94 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.260 94 G C 0.093 174.999 174.900 0.009 0.000 0.987 94 G CA 0.210 45.317 45.100 0.013 0.000 0.625 94 G HN 0.748 nan 8.290 nan 0.000 0.532 95 V N -1.596 118.321 119.914 0.006 0.000 2.398 95 V HA 0.889 5.009 4.120 -0.000 0.000 0.286 95 V C 1.139 177.233 176.094 -0.001 0.000 1.026 95 V CA 0.416 62.717 62.300 0.002 0.000 0.868 95 V CB 0.877 32.699 31.823 -0.002 0.000 0.982 95 V HN 2.310 nan 8.190 nan 0.000 0.443 96 G N 2.849 111.648 108.800 -0.002 0.000 2.601 96 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.261 96 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.261 96 G C 0.191 175.088 174.900 -0.005 0.000 1.289 96 G CA 0.101 45.197 45.100 -0.007 0.000 0.920 96 G HN 2.234 nan 8.290 nan 0.000 0.571 97 C N 0.408 119.697 119.300 -0.020 0.000 2.322 97 C HA 0.828 5.288 4.460 -0.000 0.000 0.324 97 C C 1.851 176.804 174.990 -0.063 0.000 1.284 97 C CA 0.454 59.456 59.018 -0.027 0.000 1.606 97 C CB 0.542 28.260 27.740 -0.036 0.000 2.251 97 C HN 1.946 nan 8.230 nan 0.000 0.502 98 A N 4.379 127.172 122.820 -0.045 0.000 1.898 98 A HA 0.115 4.435 4.320 -0.000 0.000 0.216 98 A C 2.138 179.540 177.584 -0.304 0.000 1.181 98 A CA 1.958 53.950 52.037 -0.075 0.000 0.620 98 A CB -1.157 17.896 19.000 0.088 0.000 0.819 98 A HN 1.480 nan 8.150 nan 0.000 0.442 99 G N -1.072 107.353 108.800 -0.626 0.000 2.498 99 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 99 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 99 G C 1.636 176.240 174.900 -0.494 0.000 1.119 99 G CA 0.559 45.018 45.100 -1.068 0.000 0.766 99 G HN 0.337 nan 8.290 nan 0.000 0.552 100 R N 0.550 120.872 120.500 -0.296 0.000 2.081 100 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 100 R C 2.837 179.047 176.300 -0.150 0.000 1.131 100 R CA 1.223 57.216 56.100 -0.178 0.000 0.960 100 R CB -1.222 29.010 30.300 -0.114 0.000 0.856 100 R HN 0.342 nan 8.270 nan 0.000 0.436 101 G N 0.188 108.901 108.800 -0.146 0.000 2.479 101 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 101 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 101 G C 1.511 176.349 174.900 -0.103 0.000 1.115 101 G CA 0.711 45.749 45.100 -0.104 0.000 0.757 101 G HN 0.181 nan 8.290 nan 0.000 0.560 102 V N 1.326 121.147 119.914 -0.156 0.000 2.358 102 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 102 V C 2.761 178.794 176.094 -0.101 0.000 1.047 102 V CA 1.583 63.802 62.300 -0.135 0.000 1.035 102 V CB -0.368 31.325 31.823 -0.216 0.000 0.658 102 V HN 0.451 nan 8.190 nan 0.000 0.452 103 I N -0.045 120.455 120.570 -0.117 0.000 2.252 103 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 103 I C 2.475 178.576 176.117 -0.027 0.000 1.102 103 I CA 1.702 62.953 61.300 -0.082 0.000 1.385 103 I CB -0.988 36.957 38.000 -0.092 0.000 1.064 103 I HN 0.244 nan 8.210 nan 0.000 0.414 104 T N 0.961 115.502 114.554 -0.022 0.000 2.867 104 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 104 T C 2.100 176.843 174.700 0.072 0.000 1.057 104 T CA 1.358 63.469 62.100 0.018 0.000 1.136 104 T CB -0.203 68.659 68.868 -0.010 0.000 0.874 104 T HN 0.484 nan 8.240 nan 0.000 0.466 105 A N 1.209 124.055 122.820 0.044 0.000 1.898 105 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 105 A C 2.184 179.876 177.584 0.180 0.000 1.181 105 A CA 1.128 53.223 52.037 0.098 0.000 0.620 105 A CB -0.652 18.374 19.000 0.043 0.000 0.819 105 A HN 0.519 nan 8.150 nan 0.000 0.442 106 I N 0.294 120.937 120.570 0.121 0.000 2.394 106 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 106 I C 2.115 178.342 176.117 0.184 0.000 1.136 106 I CA 1.439 62.838 61.300 0.166 0.000 1.425 106 I CB -0.543 37.495 38.000 0.063 0.000 1.079 106 I HN 0.395 nan 8.210 nan 0.000 0.425 107 N N 0.515 119.291 118.700 0.127 0.000 2.142 107 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 107 N C 1.913 177.498 175.510 0.125 0.000 1.023 107 N CA 1.049 54.160 53.050 0.101 0.000 0.852 107 N CB -0.217 38.313 38.487 0.071 0.000 0.998 107 N HN 0.241 nan 8.380 nan 0.000 0.424 108 F N 1.822 121.794 119.950 0.038 0.000 2.146 108 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 108 F C 1.855 177.679 175.800 0.040 0.000 1.096 108 F CA 1.070 59.088 58.000 0.029 0.000 1.275 108 F CB -0.087 38.922 39.000 0.016 0.000 1.008 108 F HN -0.068 nan 8.300 nan 0.000 0.480 109 L N 0.112 121.411 121.223 0.126 0.000 2.056 109 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 109 L C 2.389 179.258 176.870 -0.003 0.000 1.078 109 L CA 1.591 56.434 54.840 0.004 0.000 0.749 109 L CB -0.716 41.395 42.059 0.085 0.000 0.901 109 L HN 0.152 nan 8.230 nan 0.000 0.433 110 E N -0.180 120.130 120.200 0.183 0.000 2.072 110 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 110 E C 2.119 178.746 176.600 0.044 0.000 0.985 110 E CA 1.080 57.620 56.400 0.233 0.000 0.801 110 E CB 0.010 29.813 29.700 0.171 0.000 0.750 110 E HN 0.471 nan 8.360 nan 0.000 0.452 111 E N 0.496 120.671 120.200 -0.042 0.000 2.072 111 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 111 E C 1.591 178.090 176.600 -0.168 0.000 0.985 111 E CA 0.682 57.027 56.400 -0.091 0.000 0.801 111 E CB 0.191 29.832 29.700 -0.098 0.000 0.750 111 E HN 0.104 nan 8.360 nan 0.000 0.452 112 E N -0.492 119.510 120.200 -0.331 0.000 2.511 112 E HA -0.010 4.340 4.350 -0.000 0.000 0.196 112 E C 0.839 177.321 176.600 -0.197 0.000 1.066 112 E CA 0.639 56.824 56.400 -0.358 0.000 0.871 112 E CB 0.368 29.650 29.700 -0.696 0.000 0.863 112 E HN 0.404 nan 8.360 nan 0.000 0.520 113 G N 0.858 109.586 108.800 -0.120 0.000 2.160 113 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.244 113 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.244 113 G C 1.083 175.941 174.900 -0.071 0.000 1.022 113 G CA 0.598 45.661 45.100 -0.060 0.000 0.741 113 G HN 0.447 nan 8.290 nan 0.000 0.508 114 A N -0.956 121.781 122.820 -0.139 0.000 1.898 114 A HA 0.380 4.700 4.320 -0.000 0.000 0.216 114 A C 1.278 178.731 177.584 -0.218 0.000 1.181 114 A CA 1.424 53.322 52.037 -0.231 0.000 0.620 114 A CB -0.244 18.526 19.000 -0.385 0.000 0.819 114 A HN 0.757 nan 8.150 nan 0.000 0.442 115 Y N -1.863 118.436 120.300 -0.001 0.000 2.260 115 Y HA 0.365 4.915 4.550 -0.000 0.000 0.339 115 Y C 1.186 177.077 175.900 -0.015 0.000 1.317 115 Y CA 0.190 58.289 58.100 -0.002 0.000 1.514 115 Y CB 0.145 38.610 38.460 0.008 0.000 1.382 115 Y HN 0.497 nan 8.280 nan 0.000 0.581 116 E N -0.145 120.144 120.200 0.147 0.000 2.722 116 E HA -0.302 4.048 4.350 -0.000 0.000 0.265 116 E C -0.086 176.533 176.600 0.032 0.000 1.081 116 E CA 0.727 57.164 56.400 0.063 0.000 0.781 116 E CB -0.671 29.061 29.700 0.054 0.000 1.372 116 E HN 0.753 nan 8.360 nan 0.000 0.423 117 D N -0.042 120.374 120.400 0.027 0.000 2.402 117 D HA 0.034 4.674 4.640 -0.000 0.000 0.216 117 D C -0.403 175.897 176.300 0.000 0.000 1.128 117 D CA 0.535 54.536 54.000 0.002 0.000 0.833 117 D CB 0.153 40.943 40.800 -0.015 0.000 0.971 117 D HN 0.264 nan 8.370 nan 0.000 0.503 118 D N 0.367 120.769 120.400 0.004 0.000 2.870 118 D HA -0.182 4.458 4.640 -0.000 0.000 0.228 118 D C -0.268 176.026 176.300 -0.010 0.000 1.147 118 D CA 0.401 54.396 54.000 -0.008 0.000 0.757 118 D CB -1.280 39.514 40.800 -0.010 0.000 1.091 118 D HN 0.399 nan 8.370 nan 0.000 0.429 119 L N 0.248 121.471 121.223 -0.001 0.000 2.367 119 L HA 0.215 4.555 4.340 -0.000 0.000 0.275 119 L C 1.357 178.211 176.870 -0.026 0.000 1.129 119 L CA -0.401 54.444 54.840 0.009 0.000 0.839 119 L CB 0.598 42.671 42.059 0.024 0.000 1.133 119 L HN -0.100 nan 8.230 nan 0.000 0.453 120 D N 1.749 122.135 120.400 -0.022 0.000 2.117 120 D HA -0.013 4.627 4.640 -0.000 0.000 0.198 120 D C -0.266 175.784 176.300 -0.417 0.000 0.982 120 D CA 1.773 55.676 54.000 -0.162 0.000 0.828 120 D CB 0.075 40.870 40.800 -0.008 0.000 0.967 120 D HN 0.224 nan 8.370 nan 0.000 0.464 121 F N -0.945 119.047 119.950 0.071 0.000 2.599 121 F HA 0.510 5.037 4.527 -0.000 0.000 0.311 121 F C -0.670 175.163 175.800 0.055 0.000 1.076 121 F CA -1.213 56.826 58.000 0.064 0.000 0.937 121 F CB 2.081 41.223 39.000 0.237 0.000 1.282 121 F HN -0.435 nan 8.300 nan 0.000 0.460 122 V N 2.511 122.477 119.914 0.088 0.000 2.577 122 V HA 0.443 4.563 4.120 -0.000 0.000 0.303 122 V C -1.131 174.751 176.094 -0.354 0.000 1.042 122 V CA -0.954 61.306 62.300 -0.067 0.000 0.872 122 V CB 1.723 33.473 31.823 -0.122 0.000 0.998 122 V HN 0.517 nan 8.190 nan 0.000 0.423 123 F N 3.800 123.608 119.950 -0.237 0.000 2.467 123 F HA 0.676 5.203 4.527 0.000 0.000 0.336 123 F C -0.574 175.082 175.800 -0.239 0.000 1.123 123 F CA -0.593 57.287 58.000 -0.199 0.000 0.964 123 F CB 1.780 40.753 39.000 -0.045 0.000 1.136 123 F HN 0.369 nan 8.300 nan 0.000 0.447 124 Y N 1.227 121.682 120.300 0.258 0.000 2.331 124 Y HA 0.319 4.869 4.550 0.000 0.000 0.338 124 Y C -0.331 175.697 175.900 0.214 0.000 0.992 124 Y CA -1.632 56.593 58.100 0.209 0.000 1.121 124 Y CB 1.350 39.924 38.460 0.190 0.000 1.184 124 Y HN 0.459 nan 8.280 nan 0.000 0.469 125 D N 2.461 123.041 120.400 0.299 0.000 2.280 125 D HA 0.650 5.290 4.640 -0.000 0.000 0.236 125 D C -1.395 174.975 176.300 0.117 0.000 1.082 125 D CA -0.184 53.928 54.000 0.186 0.000 0.834 125 D CB 0.943 41.820 40.800 0.130 0.000 1.100 125 D HN 0.264 nan 8.370 nan 0.000 0.486 126 V N 3.527 123.447 119.914 0.010 0.000 2.925 126 V HA 0.334 4.454 4.120 -0.000 0.000 0.311 126 V C -0.556 175.403 176.094 -0.225 0.000 1.104 126 V CA -1.127 61.068 62.300 -0.175 0.000 0.954 126 V CB 1.847 33.259 31.823 -0.685 0.000 1.022 126 V HN 0.510 nan 8.190 nan 0.000 0.427 127 L N 2.890 123.985 121.223 -0.212 0.000 2.369 127 L HA 0.559 4.899 4.340 -0.000 0.000 0.279 127 L C 1.234 177.847 176.870 -0.429 0.000 1.108 127 L CA 0.894 55.544 54.840 -0.316 0.000 0.852 127 L CB 0.982 42.770 42.059 -0.451 0.000 1.169 127 L HN 0.816 nan 8.230 nan 0.000 0.452 128 G N 2.818 111.484 108.800 -0.224 0.000 3.042 128 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.212 128 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.212 128 G C 0.903 175.756 174.900 -0.077 0.000 1.166 128 G CA 0.028 45.069 45.100 -0.099 0.000 0.767 128 G HN 0.731 nan 8.290 nan 0.000 0.546 129 D N -0.200 120.112 120.400 -0.146 0.000 2.117 129 D HA -0.044 4.596 4.640 -0.000 0.000 0.198 129 D C 0.886 177.158 176.300 -0.047 0.000 0.982 129 D CA 0.903 54.861 54.000 -0.070 0.000 0.828 129 D CB 0.504 41.245 40.800 -0.097 0.000 0.967 129 D HN 0.185 nan 8.370 nan 0.000 0.464 130 V N 0.815 120.633 119.914 -0.159 0.000 2.656 130 V HA 0.367 4.487 4.120 -0.000 0.000 0.307 130 V C -1.073 174.997 176.094 -0.041 0.000 1.051 130 V CA -0.615 61.645 62.300 -0.067 0.000 0.893 130 V CB 2.364 34.158 31.823 -0.048 0.000 0.999 130 V HN -0.235 nan 8.190 nan 0.000 0.426 131 V N 6.470 126.425 119.914 0.068 0.000 2.409 131 V HA 0.723 4.843 4.120 -0.000 0.000 0.291 131 V C -0.147 176.037 176.094 0.150 0.000 1.020 131 V CA -0.195 62.185 62.300 0.134 0.000 0.848 131 V CB 1.088 32.990 31.823 0.133 0.000 0.990 131 V HN 1.210 nan 8.190 nan 0.000 0.430 132 C N 1.800 121.214 119.300 0.190 0.000 3.320 132 C HA 0.683 5.143 4.460 -0.000 0.000 0.335 132 C C 1.711 176.784 174.990 0.138 0.000 1.430 132 C CA -0.268 58.843 59.018 0.155 0.000 1.271 132 C CB 1.156 28.986 27.740 0.150 0.000 1.609 132 C HN 0.855 nan 8.230 nan 0.000 0.457 133 G N 0.586 109.440 108.800 0.090 0.000 2.469 133 G HA2 0.092 4.052 3.960 -0.000 0.000 0.220 133 G HA3 0.092 4.052 3.960 -0.000 0.000 0.220 133 G C 1.399 176.279 174.900 -0.032 0.000 1.136 133 G CA 1.594 46.716 45.100 0.036 0.000 0.759 133 G HN 1.428 nan 8.290 nan 0.000 0.562 134 G N 0.137 108.897 108.800 -0.065 0.000 2.402 134 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.216 134 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.216 134 G C 1.612 176.320 174.900 -0.319 0.000 1.162 134 G CA 0.596 45.567 45.100 -0.215 0.000 0.777 134 G HN 0.390 nan 8.290 nan 0.000 0.539 135 F N 1.524 121.452 119.950 -0.037 0.000 2.146 135 F HA 0.105 4.632 4.527 0.000 0.000 0.298 135 F C 2.922 178.708 175.800 -0.024 0.000 1.096 135 F CA 0.965 58.935 58.000 -0.051 0.000 1.275 135 F CB 0.051 39.024 39.000 -0.046 0.000 1.008 135 F HN 0.208 nan 8.300 nan 0.000 0.480 136 A N -0.302 122.597 122.820 0.133 0.000 2.235 136 A HA -0.072 4.248 4.320 -0.000 0.000 0.208 136 A C 2.049 179.535 177.584 -0.163 0.000 1.172 136 A CA 0.420 52.472 52.037 0.025 0.000 0.786 136 A CB -0.657 18.361 19.000 0.030 0.000 0.804 136 A HN 0.317 nan 8.150 nan 0.000 0.479 137 M N 0.430 119.953 119.600 -0.128 0.000 2.132 137 M HA -0.023 4.457 4.480 -0.000 0.000 0.263 137 M C -1.123 175.073 176.300 -0.174 0.000 1.065 137 M CA 1.429 56.625 55.300 -0.173 0.000 1.122 137 M CB -1.569 30.941 32.600 -0.150 0.000 1.365 137 M HN 0.102 nan 8.290 nan 0.000 0.411 138 P HA -0.094 nan 4.420 nan 0.000 0.216 138 P C 1.795 179.024 177.300 -0.117 0.000 1.150 138 P CA 1.280 64.309 63.100 -0.119 0.000 0.837 138 P CB -0.064 31.604 31.700 -0.053 0.000 0.786 139 I N -1.060 119.435 120.570 -0.125 0.000 2.252 139 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 139 I C 2.470 178.371 176.117 -0.360 0.000 1.102 139 I CA 1.388 62.568 61.300 -0.200 0.000 1.385 139 I CB -0.204 37.695 38.000 -0.169 0.000 1.064 139 I HN -0.115 nan 8.210 nan 0.000 0.414 140 R N 0.313 120.454 120.500 -0.598 0.000 2.070 140 R HA -0.085 4.255 4.340 -0.000 0.000 0.233 140 R C 0.712 176.902 176.300 -0.184 0.000 1.137 140 R CA 0.816 56.565 56.100 -0.585 0.000 0.945 140 R CB -0.275 29.744 30.300 -0.468 0.000 0.845 140 R HN 0.266 nan 8.270 nan 0.000 0.430 141 E N 1.247 121.353 120.200 -0.156 0.000 2.345 141 E HA 0.088 4.438 4.350 -0.000 0.000 0.259 141 E C -0.269 176.275 176.600 -0.094 0.000 1.117 141 E CA -0.223 56.119 56.400 -0.097 0.000 0.913 141 E CB 0.426 30.065 29.700 -0.102 0.000 1.057 141 E HN 0.102 nan 8.360 nan 0.000 0.432 142 N N 2.168 120.824 118.700 -0.074 0.000 3.298 142 N HA 0.015 4.754 4.740 -0.000 0.000 0.292 142 N C 0.564 176.026 175.510 -0.080 0.000 1.271 142 N CA -0.011 52.999 53.050 -0.067 0.000 1.184 142 N CB 0.582 39.037 38.487 -0.052 0.000 1.452 142 N HN 0.147 nan 8.380 nan 0.000 0.534 143 K N 0.884 121.227 120.400 -0.096 0.000 2.025 143 K HA 0.078 4.398 4.320 -0.000 0.000 0.207 143 K C 0.488 177.113 176.600 0.041 0.000 1.049 143 K CA 0.766 56.989 56.287 -0.105 0.000 0.933 143 K CB 0.188 32.553 32.500 -0.226 0.000 0.714 143 K HN 0.349 nan 8.250 nan 0.000 0.438 144 A N 0.199 123.043 122.820 0.040 0.000 2.332 144 A HA 0.343 4.663 4.320 -0.000 0.000 0.300 144 A C 0.040 177.619 177.584 -0.008 0.000 1.153 144 A CA -0.642 51.465 52.037 0.116 0.000 0.764 144 A CB 1.219 20.350 19.000 0.218 0.000 1.174 144 A HN 0.006 nan 8.150 nan 0.000 0.467 145 Q N 1.017 120.802 119.800 -0.026 0.000 2.079 145 Q HA -0.050 4.290 4.340 -0.000 0.000 0.200 145 Q C -0.048 175.893 176.000 -0.098 0.000 0.974 145 Q CA 1.717 57.486 55.803 -0.057 0.000 0.840 145 Q CB 0.042 28.751 28.738 -0.048 0.000 0.898 145 Q HN 0.864 nan 8.270 nan 0.000 0.430 146 E N 0.584 120.704 120.200 -0.134 0.000 2.158 146 E HA 0.378 4.728 4.350 -0.000 0.000 0.271 146 E C -0.585 175.782 176.600 -0.388 0.000 0.911 146 E CA -0.435 55.809 56.400 -0.259 0.000 0.767 146 E CB 1.781 31.337 29.700 -0.241 0.000 1.120 146 E HN 0.016 nan 8.360 nan 0.000 0.405 147 I N 2.668 122.961 120.570 -0.462 0.000 2.406 147 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 147 I C -0.874 174.946 176.117 -0.494 0.000 0.999 147 I CA -0.963 60.083 61.300 -0.423 0.000 1.124 147 I CB 0.202 37.982 38.000 -0.367 0.000 1.289 147 I HN 0.497 nan 8.210 nan 0.000 0.441 148 Y N 5.635 125.954 120.300 0.031 0.000 2.328 148 Y HA 0.531 5.081 4.550 0.000 0.000 0.336 148 Y C 0.302 176.256 175.900 0.090 0.000 0.960 148 Y CA -0.929 57.211 58.100 0.066 0.000 1.134 148 Y CB 1.712 40.235 38.460 0.104 0.000 1.166 148 Y HN 0.360 nan 8.280 nan 0.000 0.464 149 I N 4.301 124.997 120.570 0.211 0.000 2.312 149 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 149 I C -0.420 175.788 176.117 0.152 0.000 1.008 149 I CA -0.873 60.527 61.300 0.166 0.000 1.226 149 I CB 0.825 38.890 38.000 0.108 0.000 1.371 149 I HN 0.232 nan 8.210 nan 0.000 0.468 150 V N 6.235 126.235 119.914 0.144 0.000 2.555 150 V HA 0.222 4.342 4.120 -0.000 0.000 0.286 150 V C 0.290 176.433 176.094 0.083 0.000 1.044 150 V CA -0.149 62.214 62.300 0.103 0.000 1.026 150 V CB 0.857 32.732 31.823 0.087 0.000 0.981 150 V HN 1.026 nan 8.190 nan 0.000 0.480 151 C N 3.000 122.338 119.300 0.064 0.000 3.239 151 C HA 0.958 5.418 4.460 -0.000 0.000 0.317 151 C C -0.165 174.849 174.990 0.039 0.000 1.310 151 C CA -0.262 58.790 59.018 0.056 0.000 1.371 151 C CB 1.256 29.033 27.740 0.063 0.000 1.714 151 C HN 0.992 nan 8.230 nan 0.000 0.473 152 S N 0.300 116.022 115.700 0.037 0.000 2.740 152 S HA 0.750 5.220 4.470 -0.000 0.000 0.300 152 S C 0.889 175.510 174.600 0.034 0.000 1.147 152 S CA 0.154 58.370 58.200 0.028 0.000 0.871 152 S CB 0.983 64.193 63.200 0.017 0.000 1.173 152 S HN 2.225 nan 8.310 nan 0.000 0.510 153 G N 0.326 109.144 108.800 0.031 0.000 2.470 153 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.220 153 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.220 153 G C 0.497 175.419 174.900 0.038 0.000 1.121 153 G CA 0.832 45.949 45.100 0.028 0.000 0.766 153 G HN 0.944 nan 8.290 nan 0.000 0.553 154 E N -0.689 119.534 120.200 0.038 0.000 2.392 154 E HA 0.327 4.677 4.350 -0.000 0.000 0.259 154 E C 1.380 178.013 176.600 0.054 0.000 1.108 154 E CA -0.681 55.743 56.400 0.041 0.000 0.916 154 E CB 0.758 30.478 29.700 0.033 0.000 0.989 154 E HN -0.012 nan 8.360 nan 0.000 0.432 155 M N 2.186 121.820 119.600 0.056 0.000 2.296 155 M HA -0.060 4.420 4.480 -0.000 0.000 0.265 155 M C 1.638 177.998 176.300 0.100 0.000 1.064 155 M CA 1.569 56.914 55.300 0.075 0.000 1.109 155 M CB -0.364 32.272 32.600 0.061 0.000 1.396 155 M HN 0.787 nan 8.290 nan 0.000 0.430 156 M N 0.239 119.885 119.600 0.077 0.000 2.175 156 M HA 0.087 4.567 4.480 -0.000 0.000 0.264 156 M C 2.073 178.453 176.300 0.133 0.000 1.063 156 M CA 1.857 57.213 55.300 0.092 0.000 1.119 156 M CB -1.117 31.507 32.600 0.040 0.000 1.377 156 M HN 0.379 nan 8.290 nan 0.000 0.415 157 A N -0.390 122.487 122.820 0.095 0.000 1.898 157 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 157 A C 2.147 179.787 177.584 0.094 0.000 1.181 157 A CA 1.948 54.037 52.037 0.086 0.000 0.620 157 A CB -0.646 18.391 19.000 0.062 0.000 0.819 157 A HN 0.569 nan 8.150 nan 0.000 0.442 158 M N -2.253 117.405 119.600 0.097 0.000 2.229 158 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 158 M C 2.189 178.535 176.300 0.076 0.000 1.063 158 M CA 1.717 57.066 55.300 0.082 0.000 1.114 158 M CB -0.486 32.165 32.600 0.085 0.000 1.387 158 M HN 0.594 nan 8.290 nan 0.000 0.420 159 Y N 1.135 121.455 120.300 0.033 0.000 2.200 159 Y HA -0.137 4.413 4.550 -0.000 0.000 0.290 159 Y C 2.421 178.340 175.900 0.032 0.000 1.137 159 Y CA 1.529 59.647 58.100 0.030 0.000 1.163 159 Y CB -0.305 38.169 38.460 0.023 0.000 0.988 159 Y HN 0.137 nan 8.280 nan 0.000 0.518 160 A N 0.583 123.474 122.820 0.118 0.000 1.902 160 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 160 A C 2.399 179.984 177.584 0.002 0.000 1.181 160 A CA 1.940 54.020 52.037 0.071 0.000 0.623 160 A CB -1.492 17.575 19.000 0.112 0.000 0.818 160 A HN 0.608 nan 8.150 nan 0.000 0.443 161 A N 0.025 122.854 122.820 0.014 0.000 1.898 161 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 161 A C 1.967 179.533 177.584 -0.031 0.000 1.181 161 A CA 2.003 54.049 52.037 0.015 0.000 0.620 161 A CB -0.731 18.290 19.000 0.035 0.000 0.819 161 A HN 0.623 nan 8.150 nan 0.000 0.442 162 N N -0.014 118.639 118.700 -0.078 0.000 2.188 162 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 162 N C 1.686 177.098 175.510 -0.164 0.000 1.018 162 N CA 1.716 54.698 53.050 -0.112 0.000 0.858 162 N CB -0.376 38.028 38.487 -0.139 0.000 0.989 162 N HN 0.620 nan 8.380 nan 0.000 0.426 163 N N -0.372 118.174 118.700 -0.257 0.000 2.142 163 N HA -0.069 4.671 4.740 -0.000 0.000 0.186 163 N C 1.473 176.939 175.510 -0.074 0.000 1.023 163 N CA 1.103 54.009 53.050 -0.239 0.000 0.852 163 N CB 0.021 38.328 38.487 -0.300 0.000 0.998 163 N HN 0.281 nan 8.380 nan 0.000 0.424 164 I N 0.394 120.949 120.570 -0.024 0.000 2.394 164 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 164 I C 2.100 178.207 176.117 -0.017 0.000 1.136 164 I CA 0.658 61.974 61.300 0.026 0.000 1.425 164 I CB -0.138 37.907 38.000 0.073 0.000 1.079 164 I HN 0.024 nan 8.210 nan 0.000 0.425 165 S N 0.658 116.338 115.700 -0.032 0.000 2.402 165 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 165 S C 1.931 176.518 174.600 -0.021 0.000 1.021 165 S CA 0.982 59.162 58.200 -0.033 0.000 0.974 165 S CB -0.179 63.004 63.200 -0.029 0.000 0.800 165 S HN 0.403 nan 8.310 nan 0.000 0.484 166 K N 0.858 121.244 120.400 -0.023 0.000 2.211 166 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 166 K C 2.311 178.923 176.600 0.021 0.000 1.050 166 K CA 0.922 57.203 56.287 -0.012 0.000 0.945 166 K CB -0.384 32.101 32.500 -0.025 0.000 0.732 166 K HN 0.436 nan 8.250 nan 0.000 0.451 167 G N 1.484 110.312 108.800 0.046 0.000 2.402 167 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 167 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 167 G C 1.488 176.480 174.900 0.154 0.000 1.162 167 G CA 0.477 45.649 45.100 0.120 0.000 0.777 167 G HN 0.126 nan 8.290 nan 0.000 0.539 168 I N 0.538 121.144 120.570 0.059 0.000 2.252 168 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 168 I C 2.745 178.887 176.117 0.041 0.000 1.102 168 I CA 0.459 61.780 61.300 0.036 0.000 1.385 168 I CB -0.263 37.717 38.000 -0.034 0.000 1.064 168 I HN 0.015 nan 8.210 nan 0.000 0.414 169 V N 0.900 120.823 119.914 0.014 0.000 2.343 169 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 169 V C 2.517 178.592 176.094 -0.032 0.000 1.051 169 V CA 1.923 64.217 62.300 -0.009 0.000 1.036 169 V CB -0.703 31.111 31.823 -0.016 0.000 0.654 169 V HN 0.340 nan 8.190 nan 0.000 0.451 170 K N -0.039 120.335 120.400 -0.043 0.000 2.057 170 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 170 K C 1.699 178.111 176.600 -0.313 0.000 1.050 170 K CA 1.667 57.848 56.287 -0.177 0.000 0.935 170 K CB -0.442 31.934 32.500 -0.207 0.000 0.715 170 K HN 0.526 nan 8.250 nan 0.000 0.439 171 Y N -0.034 120.257 120.300 -0.016 0.000 2.462 171 Y HA 0.258 4.808 4.550 -0.000 0.000 0.293 171 Y C 1.608 177.493 175.900 -0.025 0.000 1.195 171 Y CA 0.216 58.305 58.100 -0.019 0.000 1.276 171 Y CB -0.199 38.251 38.460 -0.018 0.000 1.082 171 Y HN 0.129 nan 8.280 nan 0.000 0.514 172 A N 0.314 123.156 122.820 0.036 0.000 1.898 172 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 172 A C 1.957 179.543 177.584 0.002 0.000 1.181 172 A CA 1.942 53.988 52.037 0.015 0.000 0.620 172 A CB -0.598 18.399 19.000 -0.005 0.000 0.819 172 A HN 0.560 nan 8.150 nan 0.000 0.442 173 N N -0.509 118.180 118.700 -0.018 0.000 2.142 173 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 173 N C 1.995 177.503 175.510 -0.002 0.000 1.023 173 N CA 1.268 54.308 53.050 -0.017 0.000 0.852 173 N CB -0.114 38.352 38.487 -0.035 0.000 0.998 173 N HN 0.383 nan 8.380 nan 0.000 0.424 174 S N -0.444 115.262 115.700 0.011 0.000 2.355 174 S HA 0.023 4.493 4.470 -0.000 0.000 0.222 174 S C 1.070 175.695 174.600 0.042 0.000 1.031 174 S CA 0.916 59.139 58.200 0.038 0.000 0.993 174 S CB -0.267 62.986 63.200 0.088 0.000 0.859 174 S HN 0.436 nan 8.310 nan 0.000 0.453 175 G N 0.012 108.848 108.800 0.059 0.000 2.552 175 G HA2 0.432 4.392 3.960 -0.000 0.000 0.318 175 G HA3 0.432 4.392 3.960 -0.000 0.000 0.318 175 G C 0.446 175.352 174.900 0.010 0.000 1.240 175 G CA 0.137 45.258 45.100 0.035 0.000 1.002 175 G HN 0.354 nan 8.290 nan 0.000 0.493 176 S N -1.545 114.152 115.700 -0.006 0.000 2.539 176 S HA 0.169 4.639 4.470 -0.000 0.000 0.221 176 S C 0.496 175.080 174.600 -0.027 0.000 0.987 176 S CA -0.286 57.904 58.200 -0.017 0.000 0.929 176 S CB 0.108 63.294 63.200 -0.024 0.000 0.832 176 S HN 0.378 nan 8.310 nan 0.000 0.492 177 V N 2.234 122.133 119.914 -0.025 0.000 2.529 177 V HA 0.444 4.564 4.120 -0.000 0.000 0.292 177 V C 0.337 176.401 176.094 -0.050 0.000 1.028 177 V CA -0.021 62.251 62.300 -0.047 0.000 1.074 177 V CB -0.045 31.752 31.823 -0.045 0.000 0.958 177 V HN 0.397 nan 8.190 nan 0.000 0.481 178 R N 3.079 123.532 120.500 -0.079 0.000 2.698 178 R HA 0.638 4.978 4.340 -0.000 0.000 0.275 178 R C -1.251 174.973 176.300 -0.127 0.000 1.001 178 R CA -0.878 55.175 56.100 -0.079 0.000 0.896 178 R CB 1.705 31.970 30.300 -0.058 0.000 1.218 178 R HN 0.653 nan 8.270 nan 0.000 0.462 179 L N 3.310 124.466 121.223 -0.110 0.000 2.313 179 L HA 0.445 4.785 4.340 -0.000 0.000 0.282 179 L C 0.823 177.616 176.870 -0.127 0.000 1.092 179 L CA 0.652 55.408 54.840 -0.140 0.000 0.831 179 L CB 1.197 43.206 42.059 -0.084 0.000 1.159 179 L HN 0.823 nan 8.230 nan 0.000 0.442 180 G N 3.525 112.170 108.800 -0.258 0.000 2.404 180 G HA2 0.382 4.342 3.960 -0.000 0.000 0.215 180 G HA3 0.382 4.342 3.960 -0.000 0.000 0.215 180 G C 0.510 175.496 174.900 0.143 0.000 1.174 180 G CA 0.630 45.613 45.100 -0.194 0.000 0.780 180 G HN 1.154 nan 8.290 nan 0.000 0.537 181 G N -1.760 107.177 108.800 0.227 0.000 2.342 181 G HA2 0.440 4.400 3.960 -0.000 0.000 0.297 181 G HA3 0.440 4.400 3.960 -0.000 0.000 0.297 181 G C -2.286 172.773 174.900 0.266 0.000 1.313 181 G CA -0.779 44.492 45.100 0.285 0.000 0.830 181 G HN 0.285 nan 8.290 nan 0.000 0.506 182 L N 0.828 122.163 121.223 0.186 0.000 2.319 182 L HA 0.616 4.956 4.340 -0.000 0.000 0.281 182 L C 0.215 177.168 176.870 0.138 0.000 1.005 182 L CA -0.506 54.424 54.840 0.150 0.000 0.828 182 L CB 1.271 43.392 42.059 0.102 0.000 1.227 182 L HN 0.483 nan 8.230 nan 0.000 0.415 183 I N 2.288 122.941 120.570 0.139 0.000 2.713 183 I HA 0.293 4.463 4.170 -0.000 0.000 0.300 183 I C -0.152 176.014 176.117 0.080 0.000 1.009 183 I CA -0.308 61.054 61.300 0.103 0.000 1.305 183 I CB 1.401 39.456 38.000 0.092 0.000 1.430 183 I HN 0.566 nan 8.210 nan 0.000 0.546 184 C N 5.662 124.991 119.300 0.049 0.000 2.482 184 C HA 0.474 4.934 4.460 -0.000 0.000 0.317 184 C C -0.716 174.204 174.990 -0.117 0.000 1.197 184 C CA -0.549 58.471 59.018 0.003 0.000 1.432 184 C CB 0.779 28.558 27.740 0.066 0.000 2.062 184 C HN 0.718 nan 8.230 nan 0.000 0.471 185 N N 2.860 121.496 118.700 -0.108 0.000 2.407 185 N HA 0.313 5.053 4.740 -0.000 0.000 0.277 185 N C -0.759 174.634 175.510 -0.195 0.000 0.995 185 N CA 0.125 53.077 53.050 -0.163 0.000 0.903 185 N CB 2.178 40.628 38.487 -0.062 0.000 1.218 185 N HN 0.757 nan 8.380 nan 0.000 0.487 186 S N 1.659 117.157 115.700 -0.336 0.000 2.528 186 S HA 0.230 4.700 4.470 -0.000 0.000 0.277 186 S C 1.070 175.619 174.600 -0.086 0.000 1.297 186 S CA -0.170 57.900 58.200 -0.216 0.000 1.052 186 S CB 0.351 63.356 63.200 -0.324 0.000 0.917 186 S HN 0.448 nan 8.310 nan 0.000 0.492 187 R N 2.967 123.453 120.500 -0.023 0.000 2.468 187 R HA 0.232 4.572 4.340 -0.000 0.000 0.280 187 R C -0.040 176.266 176.300 0.010 0.000 0.963 187 R CA -0.235 55.861 56.100 -0.007 0.000 1.083 187 R CB -0.103 30.200 30.300 0.005 0.000 1.200 187 R HN 0.703 nan 8.270 nan 0.000 0.541 188 N N 1.394 120.108 118.700 0.025 0.000 2.780 188 N HA -0.119 4.621 4.740 -0.000 0.000 0.248 188 N C -0.631 174.904 175.510 0.042 0.000 1.102 188 N CA 1.129 54.203 53.050 0.041 0.000 0.697 188 N CB -0.952 37.548 38.487 0.023 0.000 1.028 188 N HN 0.184 nan 8.380 nan 0.000 0.554 189 T N -0.315 114.269 114.554 0.049 0.000 2.788 189 T HA 0.030 4.380 4.350 -0.000 0.000 0.287 189 T C 1.395 176.115 174.700 0.032 0.000 1.007 189 T CA -0.321 61.802 62.100 0.038 0.000 1.005 189 T CB 1.115 70.004 68.868 0.035 0.000 1.012 189 T HN 0.067 nan 8.240 nan 0.000 0.530 190 D N 0.343 120.757 120.400 0.023 0.000 2.097 190 D HA -0.041 4.599 4.640 -0.000 0.000 0.197 190 D C 0.721 177.014 176.300 -0.012 0.000 0.984 190 D CA 1.182 55.191 54.000 0.015 0.000 0.826 190 D CB 0.290 41.108 40.800 0.030 0.000 0.973 190 D HN 0.312 nan 8.370 nan 0.000 0.460 191 R N 0.333 120.811 120.500 -0.037 0.000 2.653 191 R HA 0.209 4.549 4.340 -0.000 0.000 0.269 191 R C 0.585 176.754 176.300 -0.218 0.000 1.603 191 R CA -0.123 55.898 56.100 -0.132 0.000 1.671 191 R CB 0.857 31.089 30.300 -0.114 0.000 1.300 191 R HN -0.004 nan 8.270 nan 0.000 0.668 192 E N 0.933 121.073 120.200 -0.100 0.000 2.072 192 E HA -0.198 4.151 4.350 -0.000 0.000 0.191 192 E C 1.084 177.644 176.600 -0.066 0.000 0.985 192 E CA 1.709 58.096 56.400 -0.021 0.000 0.801 192 E CB 0.380 30.189 29.700 0.182 0.000 0.750 192 E HN 0.494 nan 8.360 nan 0.000 0.452 193 D N 0.547 120.840 120.400 -0.177 0.000 2.117 193 D HA -0.201 4.439 4.640 -0.000 0.000 0.198 193 D C 1.507 177.660 176.300 -0.246 0.000 0.982 193 D CA 1.060 54.914 54.000 -0.243 0.000 0.828 193 D CB -0.582 39.843 40.800 -0.625 0.000 0.967 193 D HN 0.261 nan 8.370 nan 0.000 0.464 194 E N 0.020 120.011 120.200 -0.349 0.000 2.072 194 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 194 E C 2.242 178.444 176.600 -0.663 0.000 0.985 194 E CA 0.420 56.584 56.400 -0.394 0.000 0.801 194 E CB -0.148 29.333 29.700 -0.366 0.000 0.750 194 E HN 0.174 nan 8.360 nan 0.000 0.452 195 L N 1.342 121.974 121.223 -0.985 0.000 2.056 195 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 195 L C 2.074 178.816 176.870 -0.213 0.000 1.078 195 L CA 1.416 55.769 54.840 -0.811 0.000 0.749 195 L CB -0.270 41.450 42.059 -0.565 0.000 0.901 195 L HN 0.068 nan 8.230 nan 0.000 0.433 196 I N -0.425 120.060 120.570 -0.141 0.000 2.252 196 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 196 I C 2.585 178.702 176.117 0.001 0.000 1.102 196 I CA 1.406 62.692 61.300 -0.023 0.000 1.385 196 I CB -0.939 37.076 38.000 0.025 0.000 1.064 196 I HN 0.268 nan 8.210 nan 0.000 0.414 197 I N 0.963 121.520 120.570 -0.022 0.000 2.394 197 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 197 I C 2.691 178.835 176.117 0.046 0.000 1.136 197 I CA 1.063 62.371 61.300 0.013 0.000 1.425 197 I CB -0.316 37.682 38.000 -0.003 0.000 1.079 197 I HN 0.096 nan 8.210 nan 0.000 0.425 198 A N 0.613 123.477 122.820 0.073 0.000 1.898 198 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 198 A C 2.347 179.995 177.584 0.107 0.000 1.181 198 A CA 1.322 53.444 52.037 0.141 0.000 0.620 198 A CB -0.741 18.444 19.000 0.309 0.000 0.819 198 A HN 0.445 nan 8.150 nan 0.000 0.442 199 L N -0.766 120.512 121.223 0.092 0.000 2.056 199 L HA -0.093 4.246 4.340 -0.000 0.000 0.207 199 L C 2.787 179.691 176.870 0.056 0.000 1.078 199 L CA 1.426 56.309 54.840 0.073 0.000 0.749 199 L CB -0.376 41.723 42.059 0.066 0.000 0.901 199 L HN 0.382 nan 8.230 nan 0.000 0.433 200 A N 0.140 122.992 122.820 0.053 0.000 1.902 200 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 200 A C 1.920 179.532 177.584 0.047 0.000 1.181 200 A CA 2.264 54.331 52.037 0.051 0.000 0.623 200 A CB -0.975 18.057 19.000 0.055 0.000 0.818 200 A HN 0.675 nan 8.150 nan 0.000 0.443 201 N N -0.700 118.030 118.700 0.050 0.000 2.142 201 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 201 N C 1.826 177.360 175.510 0.040 0.000 1.023 201 N CA 1.230 54.306 53.050 0.045 0.000 0.852 201 N CB -0.129 38.388 38.487 0.050 0.000 0.998 201 N HN 0.417 nan 8.380 nan 0.000 0.424 202 K N 0.951 121.377 120.400 0.044 0.000 2.057 202 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 202 K C 1.954 178.571 176.600 0.027 0.000 1.049 202 K CA 0.793 57.102 56.287 0.036 0.000 0.931 202 K CB -0.162 32.364 32.500 0.043 0.000 0.714 202 K HN 0.222 nan 8.250 nan 0.000 0.440 203 L N -0.530 120.710 121.223 0.028 0.000 2.201 203 L HA -0.110 4.229 4.340 -0.000 0.000 0.212 203 L C 1.353 178.233 176.870 0.017 0.000 1.105 203 L CA 1.230 56.081 54.840 0.019 0.000 0.775 203 L CB -0.218 41.854 42.059 0.022 0.000 0.913 203 L HN 0.587 nan 8.230 nan 0.000 0.440 204 G N -0.575 108.239 108.800 0.023 0.000 2.176 204 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.232 204 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.232 204 G C 0.331 175.246 174.900 0.025 0.000 0.986 204 G CA 0.268 45.380 45.100 0.021 0.000 0.643 204 G HN 0.324 nan 8.290 nan 0.000 0.522 205 T N 0.098 114.671 114.554 0.032 0.000 2.906 205 T HA 0.601 4.951 4.350 -0.000 0.000 0.295 205 T C 0.276 175.009 174.700 0.056 0.000 1.061 205 T CA 0.347 62.472 62.100 0.043 0.000 1.000 205 T CB 1.307 70.201 68.868 0.043 0.000 1.103 205 T HN 0.667 nan 8.240 nan 0.000 0.486 206 Q N 2.995 122.835 119.800 0.067 0.000 2.352 206 Q HA 0.430 4.770 4.340 -0.000 0.000 0.260 206 Q C 0.194 176.246 176.000 0.087 0.000 0.976 206 Q CA -0.349 55.498 55.803 0.072 0.000 0.881 206 Q CB 0.433 29.215 28.738 0.074 0.000 1.235 206 Q HN 0.747 nan 8.270 nan 0.000 0.419 207 M N 4.230 123.876 119.600 0.078 0.000 2.146 207 M HA 0.184 4.664 4.480 -0.000 0.000 0.352 207 M C -0.182 176.178 176.300 0.100 0.000 1.343 207 M CA -0.197 55.156 55.300 0.089 0.000 1.115 207 M CB 0.622 33.265 32.600 0.072 0.000 1.657 207 M HN 1.036 nan 8.290 nan 0.000 0.471 208 I N 3.226 123.866 120.570 0.116 0.000 2.252 208 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 208 I C 0.174 176.398 176.117 0.178 0.000 1.102 208 I CA 1.368 62.735 61.300 0.110 0.000 1.385 208 I CB 0.156 38.180 38.000 0.039 0.000 1.064 208 I HN 0.886 nan 8.210 nan 0.000 0.414 209 H N -1.886 117.209 119.070 0.042 0.000 3.014 209 H HA 0.320 4.876 4.556 -0.000 0.000 0.337 209 H C -1.704 173.694 175.328 0.117 0.000 1.320 209 H CA -0.974 55.112 56.048 0.062 0.000 1.128 209 H CB 1.378 31.152 29.762 0.019 0.000 1.862 209 H HN -0.056 nan 8.280 nan 0.000 0.536 210 F N 3.639 123.171 119.950 -0.696 0.000 2.426 210 F HA 0.579 5.106 4.527 -0.000 0.000 0.348 210 F C -1.419 174.105 175.800 -0.459 0.000 1.124 210 F CA -0.631 57.126 58.000 -0.405 0.000 1.008 210 F CB 0.962 39.766 39.000 -0.327 0.000 1.139 210 F HN 0.280 nan 8.300 nan 0.000 0.452 211 V N 8.345 127.873 119.914 -0.643 0.000 2.328 211 V HA 0.366 4.486 4.120 -0.000 0.000 0.278 211 V C -2.185 173.534 176.094 -0.626 0.000 1.021 211 V CA -1.920 60.142 62.300 -0.397 0.000 0.838 211 V CB 1.076 32.828 31.823 -0.117 0.000 0.999 211 V HN 0.641 nan 8.190 nan 0.000 0.447 212 P HA 0.246 nan 4.420 nan 0.000 0.271 212 P C -0.477 176.690 177.300 -0.222 0.000 1.218 212 P CA -0.566 62.340 63.100 -0.324 0.000 0.780 212 P CB 0.574 32.205 31.700 -0.114 0.000 0.901 213 R N 2.621 123.030 120.500 -0.152 0.000 2.267 213 R HA 0.293 4.633 4.340 -0.000 0.000 0.319 213 R C -0.449 175.815 176.300 -0.060 0.000 1.067 213 R CA 0.414 56.459 56.100 -0.091 0.000 0.936 213 R CB -0.013 30.253 30.300 -0.057 0.000 1.006 213 R HN 0.426 nan 8.270 nan 0.000 0.452 214 D N 2.292 122.662 120.400 -0.051 0.000 2.732 214 D HA 0.140 4.780 4.640 -0.000 0.000 0.229 214 D C -0.285 176.007 176.300 -0.013 0.000 1.152 214 D CA -0.512 53.467 54.000 -0.034 0.000 0.854 214 D CB 1.670 42.438 40.800 -0.053 0.000 1.590 214 D HN 0.690 nan 8.370 nan 0.000 0.468 215 N N 0.699 119.396 118.700 -0.005 0.000 2.494 215 N HA -0.079 4.661 4.740 -0.000 0.000 0.182 215 N C 1.664 177.182 175.510 0.013 0.000 1.076 215 N CA 0.068 53.120 53.050 0.003 0.000 0.908 215 N CB 0.725 39.214 38.487 0.004 0.000 0.967 215 N HN 0.118 nan 8.380 nan 0.000 0.449 216 V N 0.850 120.778 119.914 0.023 0.000 2.626 216 V HA -0.155 3.965 4.120 -0.000 0.000 0.252 216 V C 1.960 178.091 176.094 0.060 0.000 1.067 216 V CA 1.246 63.578 62.300 0.054 0.000 1.081 216 V CB -0.053 31.805 31.823 0.059 0.000 0.686 216 V HN 0.063 nan 8.190 nan 0.000 0.468 217 V N -0.395 119.549 119.914 0.049 0.000 2.358 217 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 217 V C 2.426 178.524 176.094 0.007 0.000 1.047 217 V CA 2.260 64.597 62.300 0.061 0.000 1.035 217 V CB -1.057 30.817 31.823 0.085 0.000 0.658 217 V HN 0.549 nan 8.190 nan 0.000 0.452 218 Q N -0.015 119.783 119.800 -0.003 0.000 2.084 218 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 218 Q C 2.574 178.540 176.000 -0.058 0.000 0.978 218 Q CA 1.718 57.505 55.803 -0.025 0.000 0.844 218 Q CB -0.215 28.512 28.738 -0.017 0.000 0.898 218 Q HN 0.598 nan 8.270 nan 0.000 0.426 219 R N 0.041 120.506 120.500 -0.059 0.000 2.081 219 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 219 R C 2.280 178.410 176.300 -0.284 0.000 1.131 219 R CA 1.214 57.244 56.100 -0.118 0.000 0.960 219 R CB -0.357 29.917 30.300 -0.042 0.000 0.856 219 R HN 0.199 nan 8.270 nan 0.000 0.436 220 A N 1.202 123.854 122.820 -0.279 0.000 1.898 220 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 220 A C 1.951 179.393 177.584 -0.237 0.000 1.181 220 A CA 1.171 52.970 52.037 -0.396 0.000 0.620 220 A CB -0.302 18.629 19.000 -0.114 0.000 0.819 220 A HN 0.266 nan 8.150 nan 0.000 0.442 221 E N -0.625 119.495 120.200 -0.132 0.000 2.077 221 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 221 E C 1.914 178.458 176.600 -0.093 0.000 0.989 221 E CA 1.200 57.547 56.400 -0.088 0.000 0.800 221 E CB -0.225 29.442 29.700 -0.055 0.000 0.746 221 E HN 0.701 nan 8.360 nan 0.000 0.452 222 I N 0.903 121.409 120.570 -0.107 0.000 2.493 222 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 222 I C 2.009 178.059 176.117 -0.112 0.000 1.160 222 I CA 0.805 62.050 61.300 -0.092 0.000 1.445 222 I CB 0.087 38.037 38.000 -0.084 0.000 1.086 222 I HN -0.002 nan 8.210 nan 0.000 0.433 223 R N 0.856 121.251 120.500 -0.175 0.000 2.276 223 R HA 0.027 4.367 4.340 -0.000 0.000 0.203 223 R C 0.381 176.604 176.300 -0.128 0.000 1.017 223 R CA 0.147 56.133 56.100 -0.190 0.000 1.010 223 R CB -0.154 29.938 30.300 -0.347 0.000 0.900 223 R HN 0.370 nan 8.270 nan 0.000 0.469 224 R N 0.377 120.822 120.500 -0.092 0.000 3.532 224 R HA -0.135 4.205 4.340 -0.000 0.000 0.284 224 R C -0.192 176.143 176.300 0.058 0.000 1.140 224 R CA 1.086 57.173 56.100 -0.023 0.000 0.768 224 R CB -1.738 28.560 30.300 -0.003 0.000 1.252 224 R HN 0.336 nan 8.270 nan 0.000 0.454 225 M N -2.670 116.932 119.600 0.002 0.000 2.575 225 M HA 0.492 4.972 4.480 -0.000 0.000 0.284 225 M C 0.231 176.509 176.300 -0.036 0.000 1.253 225 M CA -0.857 54.477 55.300 0.056 0.000 0.861 225 M CB 2.079 34.722 32.600 0.071 0.000 1.733 225 M HN 0.035 nan 8.290 nan 0.000 0.462 226 T N -0.596 113.913 114.554 -0.075 0.000 2.868 226 T HA 0.345 4.695 4.350 -0.000 0.000 0.292 226 T C 1.070 175.757 174.700 -0.021 0.000 1.028 226 T CA -0.782 61.256 62.100 -0.102 0.000 1.059 226 T CB 1.076 69.822 68.868 -0.203 0.000 0.991 226 T HN 0.521 nan 8.240 nan 0.000 0.531 227 V N 1.613 121.547 119.914 0.032 0.000 2.358 227 V HA -0.075 4.045 4.120 -0.000 0.000 0.246 227 V C 2.529 178.682 176.094 0.098 0.000 1.047 227 V CA 1.340 63.720 62.300 0.134 0.000 1.035 227 V CB -0.914 31.046 31.823 0.229 0.000 0.658 227 V HN 0.847 nan 8.190 nan 0.000 0.452 228 I N -0.066 120.531 120.570 0.046 0.000 2.226 228 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 228 I C 2.654 178.757 176.117 -0.023 0.000 1.100 228 I CA 1.810 63.127 61.300 0.028 0.000 1.374 228 I CB -0.168 37.849 38.000 0.028 0.000 1.057 228 I HN 0.382 nan 8.210 nan 0.000 0.413 229 E N -0.027 120.079 120.200 -0.158 0.000 2.072 229 E HA -0.284 4.066 4.350 -0.000 0.000 0.191 229 E C 2.259 178.849 176.600 -0.017 0.000 0.985 229 E CA 1.294 57.560 56.400 -0.224 0.000 0.801 229 E CB -0.163 29.175 29.700 -0.603 0.000 0.750 229 E HN 0.565 nan 8.360 nan 0.000 0.452 230 Y N 0.370 120.616 120.300 -0.089 0.000 2.163 230 Y HA -0.134 4.416 4.550 -0.000 0.000 0.288 230 Y C 0.719 176.606 175.900 -0.021 0.000 1.136 230 Y CA 1.384 59.457 58.100 -0.045 0.000 1.147 230 Y CB 0.578 39.016 38.460 -0.037 0.000 0.987 230 Y HN -0.082 nan 8.280 nan 0.000 0.509 231 D N -1.022 119.292 120.400 -0.143 0.000 2.363 231 D HA 0.216 4.856 4.640 -0.000 0.000 0.258 231 D C -2.342 173.918 176.300 -0.067 0.000 1.259 231 D CA -2.106 51.774 54.000 -0.200 0.000 0.921 231 D CB 1.342 42.036 40.800 -0.177 0.000 1.201 231 D HN 0.017 nan 8.370 nan 0.000 0.524 232 P HA -0.068 nan 4.420 nan 0.000 0.216 232 P C 1.166 178.458 177.300 -0.014 0.000 1.150 232 P CA 0.996 64.091 63.100 -0.009 0.000 0.837 232 P CB 0.507 32.209 31.700 0.003 0.000 0.786 233 K N -0.591 119.789 120.400 -0.034 0.000 2.211 233 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 233 K C 0.949 177.532 176.600 -0.028 0.000 1.050 233 K CA 0.160 56.428 56.287 -0.030 0.000 0.945 233 K CB -0.444 32.033 32.500 -0.039 0.000 0.732 233 K HN 0.080 nan 8.250 nan 0.000 0.451 234 A N 1.453 124.254 122.820 -0.032 0.000 2.547 234 A HA -0.113 4.207 4.320 -0.000 0.000 0.233 234 A C 1.004 178.574 177.584 -0.022 0.000 1.067 234 A CA 0.326 52.349 52.037 -0.023 0.000 0.763 234 A CB 0.266 19.260 19.000 -0.010 0.000 1.007 234 A HN 0.245 nan 8.150 nan 0.000 0.506 235 K N -0.178 120.206 120.400 -0.027 0.000 2.097 235 K HA -0.137 4.182 4.320 -0.000 0.000 0.205 235 K C 1.789 178.349 176.600 -0.068 0.000 1.050 235 K CA 1.431 57.697 56.287 -0.036 0.000 0.938 235 K CB -0.035 32.447 32.500 -0.030 0.000 0.718 235 K HN 0.747 nan 8.250 nan 0.000 0.442 236 Q N -0.096 119.649 119.800 -0.091 0.000 2.224 236 Q HA -0.052 4.288 4.340 -0.000 0.000 0.203 236 Q C 1.825 177.710 176.000 -0.192 0.000 0.970 236 Q CA 1.262 56.940 55.803 -0.208 0.000 0.865 236 Q CB 0.016 28.641 28.738 -0.188 0.000 0.922 236 Q HN 0.380 nan 8.270 nan 0.000 0.445 237 A N 1.066 123.862 122.820 -0.039 0.000 1.930 237 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 237 A C 1.672 179.267 177.584 0.018 0.000 1.175 237 A CA 1.583 53.645 52.037 0.041 0.000 0.627 237 A CB -0.247 18.776 19.000 0.038 0.000 0.815 237 A HN 0.266 nan 8.150 nan 0.000 0.443 238 D N -0.037 120.353 120.400 -0.018 0.000 2.117 238 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 238 D C 1.812 178.096 176.300 -0.027 0.000 0.982 238 D CA 1.080 55.072 54.000 -0.014 0.000 0.828 238 D CB -0.341 40.452 40.800 -0.012 0.000 0.967 238 D HN 0.446 nan 8.370 nan 0.000 0.464 239 E N 0.297 120.460 120.200 -0.061 0.000 2.085 239 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 239 E C 2.147 178.703 176.600 -0.074 0.000 0.994 239 E CA 0.765 57.141 56.400 -0.039 0.000 0.801 239 E CB -0.330 29.310 29.700 -0.100 0.000 0.743 239 E HN 0.423 nan 8.360 nan 0.000 0.453 240 Y N 0.961 121.226 120.300 -0.058 0.000 2.352 240 Y HA -0.060 4.490 4.550 -0.000 0.000 0.292 240 Y C 2.376 178.191 175.900 -0.142 0.000 1.136 240 Y CA 0.612 58.649 58.100 -0.104 0.000 1.227 240 Y CB -0.290 38.123 38.460 -0.078 0.000 0.991 240 Y HN -0.013 nan 8.280 nan 0.000 0.545 241 R N -0.521 120.000 120.500 0.034 0.000 2.092 241 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 241 R C 2.434 178.683 176.300 -0.087 0.000 1.119 241 R CA 1.068 57.154 56.100 -0.023 0.000 0.970 241 R CB -0.528 29.766 30.300 -0.009 0.000 0.864 241 R HN 0.289 nan 8.270 nan 0.000 0.440 242 A N 1.242 123.978 122.820 -0.140 0.000 1.930 242 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 242 A C 2.093 179.471 177.584 -0.344 0.000 1.175 242 A CA 0.918 52.817 52.037 -0.231 0.000 0.627 242 A CB -0.369 18.471 19.000 -0.267 0.000 0.815 242 A HN 0.213 nan 8.150 nan 0.000 0.443 243 L N -0.329 120.640 121.223 -0.423 0.000 2.056 243 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 243 L C 2.683 179.417 176.870 -0.228 0.000 1.078 243 L CA 2.072 56.705 54.840 -0.345 0.000 0.749 243 L CB -0.654 41.285 42.059 -0.199 0.000 0.901 243 L HN 0.327 nan 8.230 nan 0.000 0.433 244 A N -0.547 122.159 122.820 -0.189 0.000 1.902 244 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 244 A C 2.462 179.956 177.584 -0.150 0.000 1.181 244 A CA 1.721 53.648 52.037 -0.184 0.000 0.623 244 A CB -0.541 18.365 19.000 -0.157 0.000 0.818 244 A HN 0.464 nan 8.150 nan 0.000 0.443 245 R N -0.451 119.978 120.500 -0.119 0.000 2.075 245 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 245 R C 2.231 178.491 176.300 -0.066 0.000 1.126 245 R CA 1.605 57.661 56.100 -0.074 0.000 0.963 245 R CB -0.263 30.002 30.300 -0.058 0.000 0.858 245 R HN 0.503 nan 8.270 nan 0.000 0.435 246 K N 0.067 120.409 120.400 -0.097 0.000 2.057 246 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 246 K C 2.047 178.613 176.600 -0.056 0.000 1.049 246 K CA 1.216 57.463 56.287 -0.066 0.000 0.931 246 K CB -0.064 32.390 32.500 -0.077 0.000 0.714 246 K HN -0.016 nan 8.250 nan 0.000 0.440 247 V N 0.841 120.682 119.914 -0.123 0.000 2.343 247 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 247 V C 2.196 178.311 176.094 0.036 0.000 1.051 247 V CA 1.512 63.748 62.300 -0.107 0.000 1.036 247 V CB -0.256 31.434 31.823 -0.221 0.000 0.654 247 V HN 0.088 nan 8.190 nan 0.000 0.451 248 V N -0.313 119.599 119.914 -0.003 0.000 2.358 248 V HA -0.231 3.888 4.120 -0.000 0.000 0.246 248 V C 2.281 178.456 176.094 0.135 0.000 1.047 248 V CA 2.108 64.483 62.300 0.125 0.000 1.035 248 V CB -0.639 31.242 31.823 0.097 0.000 0.658 248 V HN 0.554 nan 8.190 nan 0.000 0.452 249 D N 0.231 120.675 120.400 0.074 0.000 2.144 249 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 249 D C 1.116 177.461 176.300 0.075 0.000 0.978 249 D CA 0.567 54.607 54.000 0.066 0.000 0.833 249 D CB -0.206 40.617 40.800 0.039 0.000 0.961 249 D HN 0.510 nan 8.370 nan 0.000 0.470 250 N N 1.046 119.796 118.700 0.084 0.000 2.454 250 N HA -0.088 4.652 4.740 -0.000 0.000 0.260 250 N C 0.366 175.941 175.510 0.109 0.000 1.218 250 N CA 0.473 53.583 53.050 0.100 0.000 0.904 250 N CB 0.530 39.096 38.487 0.131 0.000 1.065 250 N HN -0.213 nan 8.380 nan 0.000 0.462 251 K N 2.817 123.267 120.400 0.084 0.000 2.469 251 K HA 0.124 4.444 4.320 -0.000 0.000 0.204 251 K C -0.715 175.920 176.600 0.058 0.000 1.047 251 K CA -0.365 55.963 56.287 0.068 0.000 1.072 251 K CB 0.195 32.726 32.500 0.052 0.000 0.863 251 K HN 0.475 nan 8.250 nan 0.000 0.530 252 L N 1.541 122.805 121.223 0.069 0.000 2.277 252 L HA 0.421 4.761 4.340 -0.000 0.000 0.284 252 L C -1.200 175.699 176.870 0.049 0.000 1.028 252 L CA -0.423 54.450 54.840 0.054 0.000 0.835 252 L CB 0.526 42.618 42.059 0.056 0.000 1.215 252 L HN -0.062 nan 8.230 nan 0.000 0.425 253 L N 6.540 127.777 121.223 0.023 0.000 2.325 253 L HA 0.800 5.140 4.340 -0.000 0.000 0.281 253 L C -0.696 176.170 176.870 -0.005 0.000 1.004 253 L CA -0.892 53.945 54.840 -0.004 0.000 0.823 253 L CB 1.929 43.977 42.059 -0.018 0.000 1.236 253 L HN 0.531 nan 8.230 nan 0.000 0.415 254 V N 0.663 120.571 119.914 -0.011 0.000 2.925 254 V HA 0.548 4.668 4.120 -0.000 0.000 0.311 254 V C -0.265 175.820 176.094 -0.016 0.000 1.104 254 V CA -0.819 61.476 62.300 -0.007 0.000 0.954 254 V CB 2.302 34.128 31.823 0.005 0.000 1.022 254 V HN 0.524 nan 8.190 nan 0.000 0.427 255 I N 5.167 125.730 120.570 -0.013 0.000 2.396 255 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 255 I C -1.814 174.296 176.117 -0.011 0.000 1.056 255 I CA -1.456 59.835 61.300 -0.015 0.000 1.365 255 I CB 1.834 39.826 38.000 -0.012 0.000 1.407 255 I HN 0.600 nan 8.210 nan 0.000 0.509 256 P HA 0.082 nan 4.420 nan 0.000 0.271 256 P C -1.190 176.105 177.300 -0.008 0.000 1.216 256 P CA -0.253 62.841 63.100 -0.010 0.000 0.776 256 P CB 0.570 32.262 31.700 -0.015 0.000 0.881 257 N N 3.401 122.099 118.700 -0.004 0.000 2.501 257 N HA 0.309 5.049 4.740 -0.000 0.000 0.245 257 N C -2.470 173.037 175.510 -0.004 0.000 0.974 257 N CA -1.572 51.476 53.050 -0.004 0.000 0.941 257 N CB 0.739 39.226 38.487 0.001 0.000 1.122 257 N HN 0.295 nan 8.380 nan 0.000 0.507 258 P HA 0.115 nan 4.420 nan 0.000 0.275 258 P C -0.248 177.048 177.300 -0.007 0.000 1.227 258 P CA -0.235 62.857 63.100 -0.013 0.000 0.781 258 P CB 0.734 32.420 31.700 -0.024 0.000 0.906 259 I N -0.891 119.677 120.570 -0.004 0.000 2.577 259 I HA 0.492 4.662 4.170 -0.000 0.000 0.300 259 I C 0.616 176.737 176.117 0.005 0.000 0.990 259 I CA -0.726 60.578 61.300 0.006 0.000 1.283 259 I CB 1.220 39.230 38.000 0.017 0.000 1.411 259 I HN 0.270 nan 8.210 nan 0.000 0.515 260 T N 1.383 115.945 114.554 0.015 0.000 2.754 260 T HA 0.159 4.509 4.350 -0.000 0.000 0.286 260 T C 0.872 175.594 174.700 0.036 0.000 0.997 260 T CA -0.471 61.642 62.100 0.022 0.000 0.982 260 T CB 1.244 70.125 68.868 0.023 0.000 1.027 260 T HN 0.891 nan 8.240 nan 0.000 0.529 261 M N 0.068 119.699 119.600 0.053 0.000 2.229 261 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 261 M C 1.133 177.470 176.300 0.061 0.000 1.063 261 M CA 1.758 57.106 55.300 0.079 0.000 1.114 261 M CB -0.484 32.176 32.600 0.099 0.000 1.387 261 M HN 0.696 nan 8.290 nan 0.000 0.420 262 D N 0.509 120.935 120.400 0.045 0.000 2.117 262 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 262 D C 1.778 178.098 176.300 0.033 0.000 0.982 262 D CA 1.362 55.383 54.000 0.035 0.000 0.828 262 D CB -0.083 40.733 40.800 0.025 0.000 0.967 262 D HN 0.507 nan 8.370 nan 0.000 0.464 263 E N -0.343 119.876 120.200 0.033 0.000 2.072 263 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 263 E C 1.817 178.445 176.600 0.046 0.000 0.985 263 E CA 0.336 56.756 56.400 0.032 0.000 0.801 263 E CB 0.016 29.733 29.700 0.028 0.000 0.750 263 E HN 0.099 nan 8.360 nan 0.000 0.452 264 L N 1.406 122.662 121.223 0.054 0.000 2.056 264 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 264 L C 2.231 179.145 176.870 0.074 0.000 1.078 264 L CA 1.788 56.670 54.840 0.070 0.000 0.749 264 L CB -0.500 41.607 42.059 0.080 0.000 0.901 264 L HN 0.098 nan 8.230 nan 0.000 0.433 265 E N -0.746 119.492 120.200 0.063 0.000 2.072 265 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 265 E C 1.992 178.619 176.600 0.045 0.000 0.985 265 E CA 1.289 57.722 56.400 0.055 0.000 0.801 265 E CB -0.009 29.718 29.700 0.045 0.000 0.750 265 E HN 0.550 nan 8.360 nan 0.000 0.452 266 E N -0.042 120.179 120.200 0.035 0.000 2.072 266 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 266 E C 2.032 178.642 176.600 0.016 0.000 0.985 266 E CA 0.809 57.219 56.400 0.017 0.000 0.801 266 E CB -0.009 29.696 29.700 0.009 0.000 0.750 266 E HN 0.189 nan 8.360 nan 0.000 0.452 267 L N 0.757 122.007 121.223 0.046 0.000 2.201 267 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 267 L C 1.913 178.875 176.870 0.154 0.000 1.105 267 L CA 1.117 56.005 54.840 0.081 0.000 0.775 267 L CB -0.177 41.959 42.059 0.128 0.000 0.913 267 L HN 0.190 nan 8.230 nan 0.000 0.440 268 L N -0.861 120.441 121.223 0.132 0.000 2.056 268 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 268 L C 2.462 179.412 176.870 0.133 0.000 1.078 268 L CA 1.962 56.898 54.840 0.159 0.000 0.749 268 L CB -1.119 41.004 42.059 0.107 0.000 0.901 268 L HN 0.414 nan 8.230 nan 0.000 0.433 269 M N -1.156 118.481 119.600 0.062 0.000 2.374 269 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 269 M C 1.841 178.121 176.300 -0.033 0.000 1.067 269 M CA 1.353 56.668 55.300 0.024 0.000 1.103 269 M CB -0.657 31.947 32.600 0.008 0.000 1.402 269 M HN 0.012 nan 8.290 nan 0.000 0.444 270 E N 1.635 121.767 120.200 -0.112 0.000 2.153 270 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 270 E C 1.147 177.465 176.600 -0.470 0.000 0.988 270 E CA 1.622 57.828 56.400 -0.323 0.000 0.811 270 E CB -0.345 29.080 29.700 -0.458 0.000 0.746 270 E HN 0.662 nan 8.360 nan 0.000 0.466 271 F N -0.836 119.119 119.950 0.008 0.000 2.727 271 F HA 0.366 4.893 4.527 -0.000 0.000 0.302 271 F C 1.445 177.249 175.800 0.007 0.000 1.097 271 F CA 0.241 58.244 58.000 0.006 0.000 1.330 271 F CB 0.907 39.912 39.000 0.008 0.000 1.084 271 F HN 0.177 nan 8.300 nan 0.000 0.578 272 G N 0.743 109.603 108.800 0.101 0.000 2.160 272 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 272 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 272 G C 0.966 175.911 174.900 0.074 0.000 1.022 272 G CA 0.404 45.545 45.100 0.069 0.000 0.741 272 G HN 0.243 nan 8.290 nan 0.000 0.508 273 I N -0.149 120.477 120.570 0.093 0.000 2.252 273 I HA 0.053 4.223 4.170 -0.000 0.000 0.245 273 I C 1.880 178.028 176.117 0.051 0.000 1.102 273 I CA 1.977 63.323 61.300 0.075 0.000 1.385 273 I CB -0.809 37.242 38.000 0.086 0.000 1.064 273 I HN 0.651 nan 8.210 nan 0.000 0.414 274 M N 0.677 120.305 119.600 0.047 0.000 2.326 274 M HA 0.490 4.970 4.480 -0.000 0.000 0.306 274 M C -0.269 176.045 176.300 0.023 0.000 1.054 274 M CA -0.818 54.501 55.300 0.032 0.000 0.922 274 M CB 2.724 35.342 32.600 0.031 0.000 1.632 274 M HN -0.145 nan 8.290 nan 0.000 0.436 275 E N 0.000 120.210 120.200 0.017 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.406 56.400 0.010 0.000 0.976 275 E CB 0.000 29.705 29.700 0.009 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440