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 1nec_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIISVALKRH STKAFDASKK LTAEEAEKIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGTYVFN ERKMLDASHV VVFCAKTAMD DAWLERVVDQ DATA SEQUENCE EEADGRFNTP EAKAANHKGR TYFADMHRVD LKDDDQWMAK QVYLNVGNFL DATA SEQUENCE LGVGAMGLDA VPIEGFDAAI LDEEFGLKEK GFTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPLS TIVTEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.013 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 2 I N 3.687 124.249 120.570 -0.014 0.000 2.546 2 I HA -0.006 4.194 4.170 0.050 0.000 0.255 2 I C 1.479 177.588 176.117 -0.013 0.000 1.163 2 I CA 0.766 62.057 61.300 -0.016 0.000 1.457 2 I CB 0.010 38.001 38.000 -0.015 0.000 1.092 2 I HN 0.605 nan 8.210 nan 0.000 0.434 3 I N -0.253 120.311 120.570 -0.010 0.000 2.394 3 I HA -0.183 4.017 4.170 0.050 0.000 0.251 3 I C 2.486 178.598 176.117 -0.009 0.000 1.136 3 I CA 1.049 62.344 61.300 -0.008 0.000 1.425 3 I CB -1.666 36.330 38.000 -0.006 0.000 1.079 3 I HN 0.151 nan 8.210 nan 0.000 0.425 4 S N 0.741 116.435 115.700 -0.010 0.000 2.368 4 S HA -0.095 4.405 4.470 0.050 0.000 0.224 4 S C 2.294 176.888 174.600 -0.010 0.000 1.029 4 S CA 1.013 59.207 58.200 -0.009 0.000 0.988 4 S CB -0.270 62.925 63.200 -0.009 0.000 0.838 4 S HN 0.250 nan 8.310 nan 0.000 0.462 5 V N 2.223 122.129 119.914 -0.013 0.000 2.255 5 V HA -0.236 3.914 4.120 0.050 0.000 0.247 5 V C 2.691 178.775 176.094 -0.017 0.000 1.051 5 V CA 1.795 64.084 62.300 -0.017 0.000 1.018 5 V CB -1.301 30.506 31.823 -0.026 0.000 0.641 5 V HN 0.547 nan 8.190 nan 0.000 0.445 6 A N -0.333 122.477 122.820 -0.016 0.000 1.940 6 A HA -0.166 4.184 4.320 0.050 0.000 0.219 6 A C 2.145 179.724 177.584 -0.009 0.000 1.176 6 A CA 1.924 53.952 52.037 -0.014 0.000 0.631 6 A CB -0.539 18.455 19.000 -0.011 0.000 0.814 6 A HN 0.550 nan 8.150 nan 0.000 0.446 7 L N -1.662 119.556 121.223 -0.008 0.000 2.418 7 L HA 0.050 4.420 4.340 0.050 0.000 0.218 7 L C 2.357 179.223 176.870 -0.008 0.000 1.125 7 L CA 1.198 56.033 54.840 -0.007 0.000 0.835 7 L CB -0.088 41.966 42.059 -0.008 0.000 0.953 7 L HN 0.401 nan 8.230 nan 0.000 0.454 8 K N 1.010 121.407 120.400 -0.005 0.000 2.313 8 K HA 0.041 4.391 4.320 0.050 0.000 0.197 8 K C 0.879 177.494 176.600 0.025 0.000 1.061 8 K CA -0.260 56.026 56.287 -0.001 0.000 0.980 8 K CB 0.419 32.919 32.500 -0.001 0.000 0.888 8 K HN 0.172 nan 8.250 nan 0.000 0.502 9 R N 1.657 122.169 120.500 0.020 0.000 2.679 9 R HA 0.011 4.381 4.340 0.050 0.000 0.268 9 R C -0.238 176.094 176.300 0.055 0.000 1.044 9 R CA 0.015 56.129 56.100 0.023 0.000 1.105 9 R CB 0.110 30.391 30.300 -0.032 0.000 0.989 9 R HN 0.209 nan 8.270 nan 0.000 0.447 10 H N -0.740 118.267 119.070 -0.105 0.000 2.977 10 H HA 0.336 4.922 4.556 0.050 0.000 0.350 10 H C -1.338 173.917 175.328 -0.121 0.000 1.238 10 H CA -1.218 54.757 56.048 -0.121 0.000 1.124 10 H CB 1.425 31.087 29.762 -0.167 0.000 1.866 10 H HN 0.560 nan 8.280 nan 0.000 0.550 11 S N 1.515 117.051 115.700 -0.273 0.000 2.422 11 S HA 0.170 4.670 4.470 0.050 0.000 0.283 11 S C -0.212 174.143 174.600 -0.409 0.000 1.163 11 S CA -0.325 57.712 58.200 -0.273 0.000 1.054 11 S CB -0.179 62.962 63.200 -0.098 0.000 0.967 11 S HN 0.549 nan 8.310 nan 0.000 0.499 12 T N 4.828 119.046 114.554 -0.561 0.000 2.888 12 T HA 0.117 4.497 4.350 0.050 0.000 0.301 12 T C 1.224 175.705 174.700 -0.366 0.000 1.001 12 T CA -0.351 61.411 62.100 -0.562 0.000 1.147 12 T CB 0.537 68.892 68.868 -0.854 0.000 0.931 12 T HN 0.420 nan 8.240 nan 0.000 0.541 13 K N 0.853 121.059 120.400 -0.324 0.000 2.354 13 K HA 0.376 4.725 4.320 0.050 0.000 0.194 13 K C 0.515 177.082 176.600 -0.055 0.000 1.045 13 K CA 0.115 56.287 56.287 -0.192 0.000 1.026 13 K CB 0.799 33.045 32.500 -0.423 0.000 0.866 13 K HN 0.652 nan 8.250 nan 0.000 0.530 14 A N 0.973 123.711 122.820 -0.137 0.000 2.459 14 A HA 0.662 5.012 4.320 0.050 0.000 0.296 14 A C -1.352 176.155 177.584 -0.128 0.000 1.039 14 A CA -0.676 51.359 52.037 -0.003 0.000 0.698 14 A CB 0.701 19.761 19.000 0.099 0.000 1.261 14 A HN 0.018 nan 8.150 nan 0.000 0.405 15 F N 1.080 121.086 119.950 0.092 0.000 2.425 15 F HA 0.386 4.942 4.527 0.049 0.000 0.331 15 F C 0.614 176.459 175.800 0.075 0.000 1.085 15 F CA -0.251 57.801 58.000 0.087 0.000 1.028 15 F CB 1.464 40.501 39.000 0.063 0.000 1.177 15 F HN 0.579 nan 8.300 nan 0.000 0.487 16 D N 2.062 122.612 120.400 0.250 0.000 2.352 16 D HA 0.198 4.868 4.640 0.050 0.000 0.245 16 D C 0.822 177.218 176.300 0.160 0.000 1.224 16 D CA 0.098 54.190 54.000 0.153 0.000 0.879 16 D CB 1.436 42.288 40.800 0.087 0.000 1.057 16 D HN 0.659 nan 8.370 nan 0.000 0.491 17 A N 3.137 126.031 122.820 0.125 0.000 2.178 17 A HA -0.149 4.201 4.320 0.050 0.000 0.218 17 A C 1.999 179.622 177.584 0.065 0.000 1.157 17 A CA 1.578 53.668 52.037 0.088 0.000 0.689 17 A CB -0.259 18.782 19.000 0.069 0.000 0.787 17 A HN 0.568 nan 8.150 nan 0.000 0.465 18 S N -1.117 114.619 115.700 0.060 0.000 2.524 18 S HA 0.145 4.645 4.470 0.050 0.000 0.216 18 S C 0.592 175.222 174.600 0.048 0.000 0.987 18 S CA -0.095 58.130 58.200 0.042 0.000 0.909 18 S CB -0.047 63.169 63.200 0.026 0.000 0.781 18 S HN 0.462 nan 8.310 nan 0.000 0.521 19 K N 1.835 122.283 120.400 0.080 0.000 2.240 19 K HA 0.439 4.789 4.320 0.050 0.000 0.271 19 K C -0.637 176.067 176.600 0.174 0.000 1.018 19 K CA -0.610 55.737 56.287 0.100 0.000 0.874 19 K CB 1.049 33.589 32.500 0.067 0.000 1.098 19 K HN 0.064 nan 8.250 nan 0.000 0.458 20 K N 2.675 123.161 120.400 0.144 0.000 2.221 20 K HA 0.456 4.806 4.320 0.050 0.000 0.243 20 K C 0.035 176.733 176.600 0.164 0.000 0.968 20 K CA -0.807 55.570 56.287 0.150 0.000 0.846 20 K CB 1.411 33.974 32.500 0.105 0.000 1.141 20 K HN 0.421 nan 8.250 nan 0.000 0.434 21 L N 1.232 122.531 121.223 0.126 0.000 2.417 21 L HA 0.215 4.585 4.340 0.050 0.000 0.268 21 L C 1.271 178.161 176.870 0.034 0.000 1.158 21 L CA -0.621 54.234 54.840 0.025 0.000 0.819 21 L CB 0.355 42.297 42.059 -0.194 0.000 1.112 21 L HN 0.736 nan 8.230 nan 0.000 0.458 22 T N -1.055 113.508 114.554 0.016 0.000 2.766 22 T HA 0.258 4.638 4.350 0.050 0.000 0.295 22 T C 1.228 175.924 174.700 -0.007 0.000 1.024 22 T CA -0.127 61.980 62.100 0.012 0.000 1.018 22 T CB 1.259 70.131 68.868 0.006 0.000 1.002 22 T HN 0.669 nan 8.240 nan 0.000 0.532 23 A N -0.122 122.701 122.820 0.005 0.000 1.972 23 A HA -0.085 4.264 4.320 0.050 0.000 0.219 23 A C 2.322 179.894 177.584 -0.020 0.000 1.169 23 A CA 1.810 53.848 52.037 0.001 0.000 0.635 23 A CB -1.068 17.937 19.000 0.009 0.000 0.810 23 A HN 1.022 nan 8.150 nan 0.000 0.446 24 E N -0.252 119.934 120.200 -0.024 0.000 2.072 24 E HA -0.205 4.174 4.350 0.050 0.000 0.191 24 E C 1.890 178.458 176.600 -0.052 0.000 0.985 24 E CA 1.296 57.677 56.400 -0.031 0.000 0.801 24 E CB -0.087 29.599 29.700 -0.025 0.000 0.750 24 E HN 0.767 nan 8.360 nan 0.000 0.452 25 E N 0.127 120.288 120.200 -0.066 0.000 2.106 25 E HA -0.150 4.230 4.350 0.050 0.000 0.192 25 E C 1.992 178.499 176.600 -0.154 0.000 0.984 25 E CA 0.812 57.150 56.400 -0.104 0.000 0.806 25 E CB -0.087 29.550 29.700 -0.106 0.000 0.750 25 E HN 0.290 nan 8.360 nan 0.000 0.458 26 A N 1.597 124.310 122.820 -0.178 0.000 1.908 26 A HA -0.230 4.120 4.320 0.050 0.000 0.218 26 A C 1.997 179.520 177.584 -0.102 0.000 1.181 26 A CA 1.382 53.295 52.037 -0.208 0.000 0.627 26 A CB -0.310 18.628 19.000 -0.104 0.000 0.818 26 A HN 0.062 nan 8.150 nan 0.000 0.445 27 E N 0.130 120.292 120.200 -0.063 0.000 2.106 27 E HA -0.137 4.243 4.350 0.050 0.000 0.192 27 E C 1.928 178.501 176.600 -0.045 0.000 0.984 27 E CA 1.203 57.578 56.400 -0.042 0.000 0.806 27 E CB -0.310 29.375 29.700 -0.025 0.000 0.750 27 E HN 0.673 nan 8.360 nan 0.000 0.458 28 K N 0.626 120.991 120.400 -0.058 0.000 2.148 28 K HA -0.075 4.275 4.320 0.050 0.000 0.204 28 K C 2.338 178.907 176.600 -0.051 0.000 1.050 28 K CA 1.211 57.465 56.287 -0.055 0.000 0.942 28 K CB -0.288 32.170 32.500 -0.069 0.000 0.724 28 K HN 0.257 nan 8.250 nan 0.000 0.446 29 I N -1.390 119.144 120.570 -0.059 0.000 2.353 29 I HA -0.184 4.016 4.170 0.050 0.000 0.248 29 I C 1.651 177.768 176.117 -0.000 0.000 1.119 29 I CA 1.248 62.561 61.300 0.021 0.000 1.417 29 I CB -0.155 37.881 38.000 0.060 0.000 1.078 29 I HN -0.091 nan 8.210 nan 0.000 0.421 30 K N 1.015 121.365 120.400 -0.082 0.000 2.148 30 K HA -0.070 4.280 4.320 0.050 0.000 0.204 30 K C 2.087 178.622 176.600 -0.107 0.000 1.050 30 K CA 1.931 58.126 56.287 -0.153 0.000 0.942 30 K CB -0.298 32.135 32.500 -0.111 0.000 0.724 30 K HN 0.378 nan 8.250 nan 0.000 0.446 31 T N 1.938 116.484 114.554 -0.013 0.000 2.746 31 T HA -0.097 4.283 4.350 0.050 0.000 0.267 31 T C 1.819 176.587 174.700 0.112 0.000 1.039 31 T CA 0.954 63.113 62.100 0.098 0.000 1.142 31 T CB -0.158 68.752 68.868 0.071 0.000 0.866 31 T HN 0.106 nan 8.240 nan 0.000 0.444 32 L N 0.374 121.618 121.223 0.034 0.000 2.012 32 L HA -0.117 4.253 4.340 0.050 0.000 0.210 32 L C 2.462 179.296 176.870 -0.061 0.000 1.073 32 L CA 1.284 56.151 54.840 0.046 0.000 0.748 32 L CB -0.596 41.525 42.059 0.103 0.000 0.891 32 L HN 0.273 nan 8.230 nan 0.000 0.431 33 L N -0.822 120.222 121.223 -0.299 0.000 1.989 33 L HA -0.282 4.088 4.340 0.050 0.000 0.211 33 L C 2.725 179.215 176.870 -0.633 0.000 1.071 33 L CA 1.621 55.960 54.840 -0.836 0.000 0.749 33 L CB -0.679 40.424 42.059 -1.593 0.000 0.890 33 L HN 0.379 nan 8.230 nan 0.000 0.431 34 Q N -0.421 119.181 119.800 -0.330 0.000 2.084 34 Q HA -0.226 4.144 4.340 0.050 0.000 0.202 34 Q C 1.897 177.794 176.000 -0.170 0.000 0.978 34 Q CA 1.743 57.452 55.803 -0.158 0.000 0.844 34 Q CB -0.095 28.538 28.738 -0.175 0.000 0.898 34 Q HN 0.513 nan 8.270 nan 0.000 0.426 35 Y N 0.577 120.891 120.300 0.023 0.000 2.529 35 Y HA 0.145 4.722 4.550 0.045 0.000 0.290 35 Y C 0.925 176.883 175.900 0.096 0.000 1.177 35 Y CA 0.112 58.254 58.100 0.069 0.000 1.305 35 Y CB 0.353 38.830 38.460 0.029 0.000 1.047 35 Y HN -0.016 nan 8.280 nan 0.000 0.522 36 S N 2.200 117.990 115.700 0.150 0.000 2.560 36 S HA 0.099 4.599 4.470 0.050 0.000 0.284 36 S C -2.137 172.662 174.600 0.331 0.000 1.327 36 S CA -1.464 56.834 58.200 0.162 0.000 1.055 36 S CB 0.296 63.482 63.200 -0.022 0.000 0.868 36 S HN 0.050 nan 8.310 nan 0.000 0.506 37 P HA 0.325 nan 4.420 nan 0.000 0.274 37 P C -1.197 176.308 177.300 0.340 0.000 1.246 37 P CA -0.422 62.834 63.100 0.260 0.000 0.795 37 P CB 0.737 32.540 31.700 0.172 0.000 1.006 38 S N -1.676 114.148 115.700 0.206 0.000 2.552 38 S HA 0.334 4.833 4.470 0.050 0.000 0.272 38 S C -0.565 174.048 174.600 0.023 0.000 1.150 38 S CA -0.894 57.355 58.200 0.083 0.000 0.849 38 S CB 0.740 63.835 63.200 -0.176 0.000 1.113 38 S HN 0.423 nan 8.310 nan 0.000 0.458 39 S N 2.247 117.941 115.700 -0.010 0.000 2.546 39 S HA 0.341 4.841 4.470 0.050 0.000 0.290 39 S C 1.284 176.000 174.600 0.193 0.000 1.262 39 S CA 1.137 59.411 58.200 0.123 0.000 1.083 39 S CB -1.206 62.133 63.200 0.231 0.000 0.859 39 S HN 2.460 nan 8.310 nan 0.000 0.495 40 T N 1.836 116.522 114.554 0.220 0.000 5.221 40 T HA -0.297 4.083 4.350 0.050 0.000 0.299 40 T C 0.318 175.116 174.700 0.164 0.000 1.489 40 T CA 1.401 63.647 62.100 0.244 0.000 2.593 40 T CB -2.800 66.294 68.868 0.377 0.000 1.859 40 T HN 1.289 nan 8.240 nan 0.000 0.982 41 N N -0.150 118.605 118.700 0.092 0.000 2.735 41 N HA -0.240 4.530 4.740 0.050 0.000 0.248 41 N C 1.099 176.598 175.510 -0.018 0.000 1.083 41 N CA 1.952 55.024 53.050 0.036 0.000 0.703 41 N CB -1.425 37.098 38.487 0.060 0.000 1.005 41 N HN 1.259 nan 8.380 nan 0.000 0.550 42 S N -0.849 114.820 115.700 -0.051 0.000 2.423 42 S HA -0.158 4.342 4.470 0.050 0.000 0.231 42 S C 0.709 175.247 174.600 -0.103 0.000 1.014 42 S CA 1.179 59.367 58.200 -0.021 0.000 0.965 42 S CB -0.215 62.956 63.200 -0.049 0.000 0.785 42 S HN 0.520 nan 8.310 nan 0.000 0.495 43 Q N 1.450 120.910 119.800 -0.566 0.000 2.431 43 Q HA -0.106 4.264 4.340 0.050 0.000 0.344 43 Q C -2.311 173.075 176.000 -1.025 0.000 1.384 43 Q CA 0.508 55.521 55.803 -1.316 0.000 0.984 43 Q CB -1.453 26.959 28.738 -0.543 0.000 1.204 43 Q HN 0.598 nan 8.270 nan 0.000 0.392 44 P HA 0.062 nan 4.420 nan 0.000 0.218 44 P C -1.042 176.161 177.300 -0.163 0.000 1.793 44 P CA 0.232 63.059 63.100 -0.456 0.000 0.941 44 P CB -0.689 30.755 31.700 -0.428 0.000 1.919 45 W N -0.304 120.971 121.300 -0.041 0.000 3.118 45 W HA 0.678 5.368 4.660 0.049 0.000 0.328 45 W C -1.906 174.361 176.519 -0.419 0.000 1.239 45 W CA -1.416 55.792 57.345 -0.228 0.000 1.176 45 W CB 0.248 29.497 29.460 -0.352 0.000 1.433 45 W HN 0.021 nan 8.180 nan 0.000 0.562 46 H N 0.467 119.121 119.070 -0.694 0.000 2.865 46 H HA 0.682 5.267 4.556 0.049 0.000 0.362 46 H C -1.881 172.767 175.328 -1.133 0.000 1.114 46 H CA -1.181 54.268 56.048 -0.998 0.000 1.208 46 H CB 1.428 30.246 29.762 -1.574 0.000 1.727 46 H HN 0.310 nan 8.280 nan 0.000 0.534 47 F N 4.491 123.960 119.950 -0.802 0.000 2.482 47 F HA 0.433 4.989 4.527 0.048 0.000 0.331 47 F C -0.255 175.169 175.800 -0.626 0.000 1.115 47 F CA -0.809 56.767 58.000 -0.706 0.000 0.955 47 F CB 1.226 39.756 39.000 -0.784 0.000 1.136 47 F HN 0.289 nan 8.300 nan 0.000 0.452 48 I N 3.905 124.266 120.570 -0.348 0.000 2.315 48 I HA 0.383 4.583 4.170 0.050 0.000 0.291 48 I C -0.812 175.127 176.117 -0.298 0.000 1.006 48 I CA -0.811 60.298 61.300 -0.318 0.000 1.265 48 I CB 1.305 39.030 38.000 -0.458 0.000 1.387 48 I HN 0.253 nan 8.210 nan 0.000 0.475 49 V N 6.327 126.110 119.914 -0.219 0.000 2.326 49 V HA 0.542 4.692 4.120 0.050 0.000 0.281 49 V C 0.242 176.253 176.094 -0.138 0.000 1.015 49 V CA -0.535 61.661 62.300 -0.174 0.000 0.823 49 V CB 1.286 33.033 31.823 -0.126 0.000 1.009 49 V HN 0.813 nan 8.190 nan 0.000 0.436 50 A N 3.418 126.143 122.820 -0.158 0.000 2.258 50 A HA 0.696 5.046 4.320 0.050 0.000 0.316 50 A C 0.748 178.191 177.584 -0.235 0.000 1.279 50 A CA 0.065 52.014 52.037 -0.148 0.000 0.876 50 A CB 1.214 20.152 19.000 -0.102 0.000 1.170 50 A HN 0.964 nan 8.150 nan 0.000 0.520 51 S N 0.854 116.376 115.700 -0.298 0.000 2.549 51 S HA 0.108 4.608 4.470 0.050 0.000 0.225 51 S C 0.913 175.357 174.600 -0.259 0.000 1.039 51 S CA 0.614 58.523 58.200 -0.485 0.000 0.942 51 S CB -0.495 62.249 63.200 -0.760 0.000 0.881 51 S HN 1.085 nan 8.310 nan 0.000 0.503 52 T N 0.468 114.930 114.554 -0.153 0.000 2.882 52 T HA 0.419 4.799 4.350 0.050 0.000 0.287 52 T C 0.795 175.452 174.700 -0.071 0.000 1.014 52 T CA -0.518 61.528 62.100 -0.091 0.000 1.049 52 T CB 0.913 69.748 68.868 -0.055 0.000 1.001 52 T HN -0.067 nan 8.240 nan 0.000 0.525 53 E N 1.164 121.335 120.200 -0.050 0.000 2.106 53 E HA -0.113 4.267 4.350 0.050 0.000 0.192 53 E C 1.963 178.549 176.600 -0.023 0.000 0.984 53 E CA 1.319 57.698 56.400 -0.035 0.000 0.806 53 E CB -0.172 29.514 29.700 -0.024 0.000 0.750 53 E HN 0.846 nan 8.360 nan 0.000 0.458 54 E N 0.103 120.291 120.200 -0.020 0.000 2.072 54 E HA -0.099 4.281 4.350 0.050 0.000 0.191 54 E C 2.135 178.734 176.600 -0.001 0.000 0.985 54 E CA 1.023 57.415 56.400 -0.014 0.000 0.801 54 E CB -0.262 29.428 29.700 -0.018 0.000 0.750 54 E HN 0.306 nan 8.360 nan 0.000 0.452 55 G N 1.443 110.248 108.800 0.008 0.000 2.421 55 G HA2 -0.269 3.721 3.960 0.050 0.000 0.216 55 G HA3 -0.269 3.721 3.960 0.050 0.000 0.216 55 G C 1.402 176.344 174.900 0.069 0.000 1.171 55 G CA 0.629 45.764 45.100 0.059 0.000 0.775 55 G HN 0.102 nan 8.290 nan 0.000 0.543 56 K N 0.579 120.978 120.400 -0.002 0.000 2.148 56 K HA 0.097 4.447 4.320 0.050 0.000 0.204 56 K C 2.860 179.463 176.600 0.006 0.000 1.050 56 K CA 0.868 57.142 56.287 -0.021 0.000 0.942 56 K CB -0.138 32.325 32.500 -0.062 0.000 0.724 56 K HN 0.274 nan 8.250 nan 0.000 0.446 57 A N 1.545 124.371 122.820 0.010 0.000 1.968 57 A HA -0.115 4.234 4.320 0.050 0.000 0.217 57 A C 2.015 179.617 177.584 0.031 0.000 1.169 57 A CA 0.954 53.000 52.037 0.014 0.000 0.638 57 A CB -0.249 18.753 19.000 0.003 0.000 0.812 57 A HN 0.183 nan 8.150 nan 0.000 0.446 58 R N -0.680 119.849 120.500 0.048 0.000 2.075 58 R HA -0.068 4.302 4.340 0.050 0.000 0.232 58 R C 1.975 178.398 176.300 0.205 0.000 1.126 58 R CA 1.464 57.596 56.100 0.054 0.000 0.963 58 R CB -0.443 29.830 30.300 -0.046 0.000 0.858 58 R HN 0.388 nan 8.270 nan 0.000 0.435 59 V N 0.834 120.891 119.914 0.238 0.000 2.358 59 V HA -0.166 3.984 4.120 0.050 0.000 0.246 59 V C 2.291 178.419 176.094 0.057 0.000 1.047 59 V CA 1.827 64.210 62.300 0.138 0.000 1.035 59 V CB -0.586 31.215 31.823 -0.037 0.000 0.658 59 V HN 0.383 nan 8.190 nan 0.000 0.452 60 A N -0.408 122.433 122.820 0.036 0.000 2.178 60 A HA -0.189 4.161 4.320 0.050 0.000 0.218 60 A C 2.188 179.802 177.584 0.051 0.000 1.157 60 A CA 1.388 53.441 52.037 0.028 0.000 0.689 60 A CB -0.461 18.549 19.000 0.017 0.000 0.787 60 A HN 0.569 nan 8.150 nan 0.000 0.465 61 K N 0.422 120.861 120.400 0.064 0.000 2.209 61 K HA -0.120 4.230 4.320 0.050 0.000 0.204 61 K C 2.170 178.828 176.600 0.097 0.000 1.048 61 K CA 1.441 57.769 56.287 0.068 0.000 0.940 61 K CB -0.154 32.379 32.500 0.055 0.000 0.729 61 K HN 0.671 nan 8.250 nan 0.000 0.451 62 S N 0.559 116.334 115.700 0.125 0.000 2.481 62 S HA 0.006 4.506 4.470 0.050 0.000 0.231 62 S C 1.237 175.947 174.600 0.184 0.000 0.996 62 S CA 0.398 58.707 58.200 0.181 0.000 0.942 62 S CB 0.024 63.375 63.200 0.251 0.000 0.768 62 S HN 0.188 nan 8.310 nan 0.000 0.520 63 A N 1.375 124.270 122.820 0.125 0.000 3.056 63 A HA 0.766 5.115 4.320 0.050 0.000 0.274 63 A C 0.413 178.066 177.584 0.115 0.000 1.661 63 A CA -0.146 51.956 52.037 0.108 0.000 1.363 63 A CB -0.989 18.033 19.000 0.037 0.000 1.139 63 A HN 0.754 nan 8.150 nan 0.000 0.598 64 A N 0.109 123.026 122.820 0.163 0.000 2.354 64 A HA 0.869 5.219 4.320 0.050 0.000 0.321 64 A C 1.102 178.737 177.584 0.086 0.000 1.125 64 A CA 0.176 52.283 52.037 0.116 0.000 0.799 64 A CB 0.561 19.629 19.000 0.112 0.000 1.293 64 A HN 2.305 nan 8.150 nan 0.000 0.452 65 G N 0.647 109.467 108.800 0.034 0.000 2.602 65 G HA2 -0.349 3.641 3.960 0.050 0.000 0.310 65 G HA3 -0.349 3.641 3.960 0.050 0.000 0.310 65 G C 1.120 175.991 174.900 -0.047 0.000 1.183 65 G CA 1.331 46.419 45.100 -0.020 0.000 0.979 65 G HN 1.483 nan 8.290 nan 0.000 0.545 66 T N 0.453 114.895 114.554 -0.185 0.000 2.962 66 T HA -0.001 4.379 4.350 0.050 0.000 0.270 66 T C 1.800 176.463 174.700 -0.063 0.000 1.088 66 T CA 2.187 64.173 62.100 -0.191 0.000 1.127 66 T CB -0.188 68.412 68.868 -0.447 0.000 0.883 66 T HN 0.460 nan 8.240 nan 0.000 0.493 67 Y N 0.322 120.611 120.300 -0.018 0.000 2.461 67 Y HA 0.384 4.964 4.550 0.050 0.000 0.277 67 Y C 2.033 177.756 175.900 -0.294 0.000 1.182 67 Y CA -1.457 56.481 58.100 -0.269 0.000 1.276 67 Y CB -0.975 37.388 38.460 -0.162 0.000 1.087 67 Y HN 0.016 nan 8.280 nan 0.000 0.519 68 V N 1.163 121.098 119.914 0.035 0.000 2.380 68 V HA -0.342 3.808 4.120 0.050 0.000 0.251 68 V C 2.285 178.426 176.094 0.080 0.000 1.063 68 V CA 2.313 64.652 62.300 0.066 0.000 1.055 68 V CB -0.651 31.232 31.823 0.100 0.000 0.657 68 V HN 0.532 nan 8.190 nan 0.000 0.455 69 F N 0.773 120.804 119.950 0.134 0.000 2.307 69 F HA -0.094 4.463 4.527 0.050 0.000 0.301 69 F C 1.784 177.673 175.800 0.148 0.000 1.076 69 F CA 1.717 59.797 58.000 0.133 0.000 1.383 69 F CB -0.994 38.083 39.000 0.128 0.000 1.055 69 F HN 0.223 nan 8.300 nan 0.000 0.526 70 N N 0.644 119.183 118.700 -0.268 0.000 2.353 70 N HA -0.071 4.699 4.740 0.050 0.000 0.185 70 N C 1.715 177.227 175.510 0.003 0.000 1.098 70 N CA 0.516 53.507 53.050 -0.099 0.000 0.872 70 N CB -0.241 38.110 38.487 -0.227 0.000 0.970 70 N HN 0.592 nan 8.380 nan 0.000 0.467 71 E N 1.891 122.102 120.200 0.019 0.000 2.085 71 E HA -0.215 4.164 4.350 0.050 0.000 0.194 71 E C 1.888 178.523 176.600 0.058 0.000 0.994 71 E CA 0.983 57.406 56.400 0.039 0.000 0.801 71 E CB 0.156 29.886 29.700 0.049 0.000 0.743 71 E HN 0.415 nan 8.360 nan 0.000 0.453 72 R N 0.644 121.201 120.500 0.095 0.000 2.120 72 R HA -0.123 4.247 4.340 0.050 0.000 0.234 72 R C 2.044 178.432 176.300 0.147 0.000 1.123 72 R CA 1.586 57.755 56.100 0.116 0.000 0.975 72 R CB -0.325 30.058 30.300 0.139 0.000 0.866 72 R HN 0.008 nan 8.270 nan 0.000 0.446 73 K N 0.500 121.008 120.400 0.179 0.000 2.147 73 K HA -0.050 4.300 4.320 0.050 0.000 0.205 73 K C 2.136 178.756 176.600 0.033 0.000 1.049 73 K CA 1.920 58.367 56.287 0.266 0.000 0.936 73 K CB -0.138 32.544 32.500 0.304 0.000 0.722 73 K HN 0.248 nan 8.250 nan 0.000 0.446 74 M N 0.360 119.953 119.600 -0.012 0.000 2.193 74 M HA -0.054 4.456 4.480 0.050 0.000 0.265 74 M C 2.008 178.255 176.300 -0.089 0.000 1.071 74 M CA 1.294 56.542 55.300 -0.087 0.000 1.140 74 M CB -0.113 32.448 32.600 -0.064 0.000 1.369 74 M HN 0.053 nan 8.290 nan 0.000 0.423 75 L N -0.206 120.999 121.223 -0.029 0.000 2.093 75 L HA -0.183 4.187 4.340 0.050 0.000 0.208 75 L C 1.335 178.189 176.870 -0.026 0.000 1.085 75 L CA 0.823 55.651 54.840 -0.020 0.000 0.755 75 L CB -0.533 41.535 42.059 0.015 0.000 0.904 75 L HN 0.248 nan 8.230 nan 0.000 0.435 76 D N -0.086 120.312 120.400 -0.004 0.000 2.360 76 D HA 0.162 4.832 4.640 0.050 0.000 0.210 76 D C 0.882 177.156 176.300 -0.043 0.000 1.047 76 D CA 0.222 54.240 54.000 0.030 0.000 0.854 76 D CB 0.210 41.090 40.800 0.133 0.000 0.936 76 D HN 0.183 nan 8.370 nan 0.000 0.514 77 A N 0.297 122.939 122.820 -0.296 0.000 2.346 77 A HA 0.289 4.639 4.320 0.050 0.000 0.252 77 A C 1.666 179.117 177.584 -0.221 0.000 1.089 77 A CA 0.069 51.776 52.037 -0.549 0.000 0.797 77 A CB 0.816 19.191 19.000 -1.042 0.000 1.047 77 A HN 0.050 nan 8.150 nan 0.000 0.494 78 S N -0.204 115.426 115.700 -0.116 0.000 2.345 78 S HA -0.056 4.444 4.470 0.050 0.000 0.220 78 S C 0.510 175.103 174.600 -0.012 0.000 1.031 78 S CA 1.375 59.595 58.200 0.033 0.000 0.996 78 S CB -0.395 62.913 63.200 0.179 0.000 0.882 78 S HN 0.779 nan 8.310 nan 0.000 0.445 79 H N -0.693 118.288 119.070 -0.150 0.000 2.589 79 H HA 0.611 5.197 4.556 0.050 0.000 0.351 79 H C -1.299 173.935 175.328 -0.157 0.000 1.074 79 H CA -0.516 55.456 56.048 -0.127 0.000 1.203 79 H CB 1.838 31.547 29.762 -0.088 0.000 1.558 79 H HN 0.050 nan 8.280 nan 0.000 0.522 80 V N 4.568 124.425 119.914 -0.095 0.000 2.357 80 V HA 0.274 4.424 4.120 0.050 0.000 0.284 80 V C -0.374 175.622 176.094 -0.163 0.000 1.018 80 V CA -0.738 61.480 62.300 -0.136 0.000 0.841 80 V CB 1.524 33.246 31.823 -0.168 0.000 0.991 80 V HN 0.506 nan 8.190 nan 0.000 0.437 81 V N 6.078 125.894 119.914 -0.164 0.000 2.394 81 V HA 0.416 4.566 4.120 0.050 0.000 0.282 81 V C -0.046 175.880 176.094 -0.280 0.000 1.031 81 V CA -0.537 61.579 62.300 -0.306 0.000 0.881 81 V CB 1.802 33.318 31.823 -0.511 0.000 0.982 81 V HN 0.607 nan 8.190 nan 0.000 0.451 82 V N 5.532 125.236 119.914 -0.350 0.000 2.347 82 V HA 0.442 4.592 4.120 0.050 0.000 0.280 82 V C -0.483 175.446 176.094 -0.275 0.000 1.021 82 V CA -0.475 61.645 62.300 -0.300 0.000 0.847 82 V CB 0.991 32.580 31.823 -0.391 0.000 0.990 82 V HN 0.627 nan 8.190 nan 0.000 0.444 83 F N 3.495 123.312 119.950 -0.222 0.000 2.404 83 F HA 0.489 5.045 4.527 0.048 0.000 0.358 83 F C 0.574 176.274 175.800 -0.166 0.000 1.120 83 F CA -0.303 57.600 58.000 -0.161 0.000 1.144 83 F CB 0.839 39.746 39.000 -0.156 0.000 1.133 83 F HN 0.403 nan 8.300 nan 0.000 0.495 84 C N 2.731 121.969 119.300 -0.103 0.000 2.456 84 C HA 0.898 5.388 4.460 0.050 0.000 0.325 84 C C 0.352 175.371 174.990 0.049 0.000 1.217 84 C CA -0.951 58.048 59.018 -0.030 0.000 1.687 84 C CB 0.710 28.392 27.740 -0.096 0.000 2.270 84 C HN 0.928 nan 8.230 nan 0.000 0.499 85 A N 2.350 125.253 122.820 0.137 0.000 2.320 85 A HA 0.668 5.018 4.320 0.050 0.000 0.334 85 A C -0.361 177.309 177.584 0.142 0.000 1.147 85 A CA -0.549 51.569 52.037 0.134 0.000 0.820 85 A CB 0.524 19.581 19.000 0.096 0.000 1.218 85 A HN 0.890 nan 8.150 nan 0.000 0.482 86 K N 0.214 120.602 120.400 -0.022 0.000 2.295 86 K HA 0.227 4.577 4.320 0.050 0.000 0.270 86 K C 1.056 177.538 176.600 -0.195 0.000 1.011 86 K CA 0.659 56.764 56.287 -0.304 0.000 0.953 86 K CB 0.603 32.776 32.500 -0.545 0.000 0.956 86 K HN 0.825 nan 8.250 nan 0.000 0.477 87 T N -1.511 112.904 114.554 -0.231 0.000 3.065 87 T HA 0.276 4.656 4.350 0.050 0.000 0.252 87 T C 0.320 174.953 174.700 -0.112 0.000 1.099 87 T CA -0.174 61.850 62.100 -0.127 0.000 1.063 87 T CB 0.297 69.103 68.868 -0.103 0.000 0.948 87 T HN 0.524 nan 8.240 nan 0.000 0.506 88 A N 0.819 123.546 122.820 -0.156 0.000 2.594 88 A HA 0.697 5.047 4.320 0.050 0.000 0.296 88 A C -1.213 176.300 177.584 -0.119 0.000 1.061 88 A CA -0.975 51.004 52.037 -0.096 0.000 0.689 88 A CB 1.222 20.179 19.000 -0.072 0.000 1.280 88 A HN 0.208 nan 8.150 nan 0.000 0.406 89 M N 3.541 123.125 119.600 -0.027 0.000 2.077 89 M HA 0.341 4.851 4.480 0.050 0.000 0.348 89 M C -0.600 175.726 176.300 0.043 0.000 1.252 89 M CA -1.078 54.231 55.300 0.016 0.000 1.096 89 M CB -0.188 32.503 32.600 0.151 0.000 1.568 89 M HN 0.704 nan 8.290 nan 0.000 0.456 90 D N 2.676 123.110 120.400 0.055 0.000 2.268 90 D HA 0.207 4.877 4.640 0.050 0.000 0.249 90 D C -0.317 176.074 176.300 0.151 0.000 1.008 90 D CA -0.485 53.565 54.000 0.083 0.000 0.939 90 D CB 0.968 41.804 40.800 0.059 0.000 1.170 90 D HN 0.477 nan 8.370 nan 0.000 0.468 91 D N 0.652 121.125 120.400 0.121 0.000 2.144 91 D HA -0.139 4.531 4.640 0.050 0.000 0.199 91 D C 1.962 178.361 176.300 0.165 0.000 0.984 91 D CA 1.397 55.483 54.000 0.143 0.000 0.834 91 D CB -0.144 40.721 40.800 0.109 0.000 0.955 91 D HN 0.601 nan 8.370 nan 0.000 0.465 92 A N 1.343 124.247 122.820 0.140 0.000 1.917 92 A HA -0.207 4.143 4.320 0.050 0.000 0.219 92 A C 2.157 179.836 177.584 0.158 0.000 1.182 92 A CA 1.241 53.353 52.037 0.126 0.000 0.633 92 A CB -1.200 17.870 19.000 0.118 0.000 0.819 92 A HN 0.437 nan 8.150 nan 0.000 0.448 93 W N 0.491 121.811 121.300 0.033 0.000 2.354 93 W HA -0.159 4.530 4.660 0.048 0.000 0.315 93 W C 1.822 178.378 176.519 0.061 0.000 1.206 93 W CA 1.729 59.093 57.345 0.032 0.000 1.290 93 W CB -0.378 29.084 29.460 0.003 0.000 1.152 93 W HN 0.326 nan 8.180 nan 0.000 0.489 94 L N 0.325 121.683 121.223 0.226 0.000 2.079 94 L HA -0.246 4.124 4.340 0.050 0.000 0.210 94 L C 2.485 179.478 176.870 0.205 0.000 1.081 94 L CA 1.688 56.631 54.840 0.172 0.000 0.752 94 L CB -0.925 41.221 42.059 0.145 0.000 0.896 94 L HN 0.027 nan 8.230 nan 0.000 0.433 95 E N 0.137 120.459 120.200 0.204 0.000 2.072 95 E HA -0.243 4.137 4.350 0.050 0.000 0.191 95 E C 2.401 178.991 176.600 -0.017 0.000 0.985 95 E CA 0.780 57.228 56.400 0.081 0.000 0.801 95 E CB 0.056 29.766 29.700 0.017 0.000 0.750 95 E HN 0.260 nan 8.360 nan 0.000 0.452 96 R N 0.403 120.844 120.500 -0.099 0.000 2.115 96 R HA -0.103 4.267 4.340 0.050 0.000 0.230 96 R C 2.114 178.301 176.300 -0.189 0.000 1.111 96 R CA 0.974 56.970 56.100 -0.174 0.000 0.976 96 R CB -0.061 30.069 30.300 -0.283 0.000 0.870 96 R HN 0.107 nan 8.270 nan 0.000 0.445 97 V N 0.516 120.301 119.914 -0.215 0.000 2.261 97 V HA -0.219 3.931 4.120 0.050 0.000 0.246 97 V C 2.463 178.573 176.094 0.026 0.000 1.047 97 V CA 1.699 63.921 62.300 -0.129 0.000 1.015 97 V CB -0.295 31.462 31.823 -0.109 0.000 0.642 97 V HN 0.158 nan 8.190 nan 0.000 0.446 98 V N 0.172 120.156 119.914 0.115 0.000 2.427 98 V HA -0.222 3.928 4.120 0.050 0.000 0.248 98 V C 2.230 178.443 176.094 0.198 0.000 1.051 98 V CA 1.979 64.417 62.300 0.230 0.000 1.048 98 V CB -0.788 31.196 31.823 0.268 0.000 0.666 98 V HN 0.543 nan 8.190 nan 0.000 0.456 99 D N -0.234 120.213 120.400 0.079 0.000 2.144 99 D HA -0.188 4.482 4.640 0.050 0.000 0.199 99 D C 2.210 178.544 176.300 0.057 0.000 0.984 99 D CA 1.360 55.393 54.000 0.055 0.000 0.834 99 D CB -0.168 40.630 40.800 -0.003 0.000 0.955 99 D HN 0.430 nan 8.370 nan 0.000 0.465 100 Q N 1.186 120.998 119.800 0.019 0.000 2.084 100 Q HA -0.138 4.232 4.340 0.050 0.000 0.202 100 Q C 1.763 177.771 176.000 0.013 0.000 0.978 100 Q CA 1.408 57.211 55.803 -0.000 0.000 0.844 100 Q CB -0.103 28.609 28.738 -0.043 0.000 0.898 100 Q HN 0.336 nan 8.270 nan 0.000 0.426 101 E N -0.047 120.176 120.200 0.040 0.000 2.110 101 E HA -0.229 4.151 4.350 0.050 0.000 0.193 101 E C 1.879 178.417 176.600 -0.103 0.000 0.988 101 E CA 1.124 57.486 56.400 -0.063 0.000 0.804 101 E CB -0.097 29.564 29.700 -0.066 0.000 0.745 101 E HN 0.547 nan 8.360 nan 0.000 0.458 102 E N 0.828 121.158 120.200 0.218 0.000 2.031 102 E HA -0.207 4.173 4.350 0.050 0.000 0.193 102 E C 2.059 178.721 176.600 0.103 0.000 0.994 102 E CA 1.150 57.724 56.400 0.290 0.000 0.800 102 E CB -0.081 29.800 29.700 0.302 0.000 0.752 102 E HN 0.206 nan 8.360 nan 0.000 0.447 103 A N 0.945 123.802 122.820 0.062 0.000 1.972 103 A HA -0.182 4.168 4.320 0.050 0.000 0.219 103 A C 1.716 179.307 177.584 0.010 0.000 1.169 103 A CA 1.711 53.767 52.037 0.031 0.000 0.635 103 A CB -0.359 18.653 19.000 0.020 0.000 0.810 103 A HN 0.281 nan 8.150 nan 0.000 0.446 104 D N -1.130 119.263 120.400 -0.011 0.000 2.371 104 D HA 0.165 4.835 4.640 0.050 0.000 0.221 104 D C 1.312 177.587 176.300 -0.042 0.000 0.986 104 D CA 1.226 55.212 54.000 -0.023 0.000 0.899 104 D CB -0.031 40.752 40.800 -0.029 0.000 0.902 104 D HN 0.632 nan 8.370 nan 0.000 0.530 105 G N 1.219 109.987 108.800 -0.053 0.000 2.140 105 G HA2 -0.312 3.678 3.960 0.050 0.000 0.211 105 G HA3 -0.312 3.678 3.960 0.050 0.000 0.211 105 G C 1.051 175.883 174.900 -0.113 0.000 1.013 105 G CA -0.017 45.055 45.100 -0.047 0.000 0.705 105 G HN 0.292 nan 8.290 nan 0.000 0.508 106 R N -1.077 119.259 120.500 -0.273 0.000 2.153 106 R HA 0.183 4.553 4.340 0.050 0.000 0.218 106 R C 0.120 176.165 176.300 -0.424 0.000 1.072 106 R CA 0.935 56.776 56.100 -0.431 0.000 0.990 106 R CB 0.030 29.926 30.300 -0.673 0.000 0.889 106 R HN 0.449 nan 8.270 nan 0.000 0.452 107 F N 0.416 120.382 119.950 0.026 0.000 2.382 107 F HA 0.353 4.901 4.527 0.035 0.000 0.361 107 F C 0.572 176.383 175.800 0.018 0.000 1.109 107 F CA -1.121 56.893 58.000 0.023 0.000 1.031 107 F CB 0.917 39.932 39.000 0.024 0.000 1.234 107 F HN -0.250 nan 8.300 nan 0.000 0.445 108 N N 0.654 119.445 118.700 0.152 0.000 2.463 108 N HA -0.012 4.758 4.740 0.050 0.000 0.181 108 N C 0.024 175.589 175.510 0.091 0.000 1.078 108 N CA 0.415 53.522 53.050 0.095 0.000 0.902 108 N CB 0.201 38.724 38.487 0.060 0.000 0.970 108 N HN 0.431 nan 8.380 nan 0.000 0.451 109 T N 1.960 116.581 114.554 0.112 0.000 2.842 109 T HA 0.261 4.641 4.350 0.050 0.000 0.308 109 T C -1.961 172.782 174.700 0.070 0.000 1.041 109 T CA -1.416 60.733 62.100 0.080 0.000 0.964 109 T CB 2.422 71.335 68.868 0.076 0.000 0.972 109 T HN -0.094 nan 8.240 nan 0.000 0.460 110 P HA -0.051 nan 4.420 nan 0.000 0.222 110 P C 0.953 178.211 177.300 -0.070 0.000 1.147 110 P CA 0.828 63.918 63.100 -0.017 0.000 0.790 110 P CB 0.282 31.977 31.700 -0.009 0.000 0.780 111 E N -0.412 119.759 120.200 -0.048 0.000 2.216 111 E HA 0.010 4.390 4.350 0.050 0.000 0.192 111 E C 2.065 178.619 176.600 -0.075 0.000 0.988 111 E CA 1.000 57.367 56.400 -0.055 0.000 0.834 111 E CB -0.862 28.824 29.700 -0.024 0.000 0.772 111 E HN 0.176 nan 8.360 nan 0.000 0.479 112 A N 1.230 124.012 122.820 -0.064 0.000 1.970 112 A HA -0.101 4.249 4.320 0.050 0.000 0.216 112 A C 2.032 179.424 177.584 -0.319 0.000 1.170 112 A CA 0.957 52.965 52.037 -0.049 0.000 0.645 112 A CB -0.216 18.855 19.000 0.118 0.000 0.816 112 A HN -0.008 nan 8.150 nan 0.000 0.447 113 K N 0.513 120.481 120.400 -0.720 0.000 2.026 113 K HA -0.079 4.271 4.320 0.050 0.000 0.208 113 K C 2.075 178.337 176.600 -0.562 0.000 1.048 113 K CA 1.512 56.980 56.287 -1.365 0.000 0.929 113 K CB -0.457 31.410 32.500 -1.055 0.000 0.713 113 K HN 0.330 nan 8.250 nan 0.000 0.439 114 A N 0.935 123.573 122.820 -0.303 0.000 1.930 114 A HA -0.014 4.335 4.320 0.050 0.000 0.217 114 A C 2.353 179.888 177.584 -0.082 0.000 1.175 114 A CA 1.822 53.772 52.037 -0.146 0.000 0.627 114 A CB -0.569 18.365 19.000 -0.110 0.000 0.815 114 A HN 0.441 nan 8.150 nan 0.000 0.443 115 A N 0.343 123.107 122.820 -0.094 0.000 1.898 115 A HA -0.194 4.156 4.320 0.050 0.000 0.216 115 A C 1.960 179.528 177.584 -0.027 0.000 1.181 115 A CA 1.596 53.603 52.037 -0.049 0.000 0.620 115 A CB -0.740 18.242 19.000 -0.030 0.000 0.819 115 A HN 0.687 nan 8.150 nan 0.000 0.442 116 N N -1.776 116.910 118.700 -0.023 0.000 2.188 116 N HA -0.178 4.592 4.740 0.050 0.000 0.184 116 N C 1.800 177.340 175.510 0.050 0.000 1.018 116 N CA 1.352 54.438 53.050 0.061 0.000 0.858 116 N CB -0.263 38.334 38.487 0.184 0.000 0.989 116 N HN 0.758 nan 8.380 nan 0.000 0.426 117 H N 1.783 120.817 119.070 -0.061 0.000 2.321 117 H HA -0.027 4.558 4.556 0.048 0.000 0.300 117 H C 2.171 177.479 175.328 -0.034 0.000 1.087 117 H CA 1.544 57.574 56.048 -0.031 0.000 1.319 117 H CB 0.146 29.872 29.762 -0.060 0.000 1.379 117 H HN -0.105 nan 8.280 nan 0.000 0.501 118 K N 0.306 120.700 120.400 -0.010 0.000 2.148 118 K HA -0.052 4.298 4.320 0.050 0.000 0.204 118 K C 2.272 178.776 176.600 -0.159 0.000 1.050 118 K CA 1.057 57.311 56.287 -0.055 0.000 0.942 118 K CB -0.527 31.978 32.500 0.008 0.000 0.724 118 K HN 0.480 nan 8.250 nan 0.000 0.446 119 G N 1.230 109.900 108.800 -0.217 0.000 2.404 119 G HA2 -0.280 3.709 3.960 0.050 0.000 0.215 119 G HA3 -0.280 3.709 3.960 0.050 0.000 0.215 119 G C 1.720 176.262 174.900 -0.596 0.000 1.174 119 G CA 0.884 45.692 45.100 -0.487 0.000 0.780 119 G HN 0.392 nan 8.290 nan 0.000 0.537 120 R N 0.033 120.419 120.500 -0.191 0.000 2.081 120 R HA -0.060 4.310 4.340 0.050 0.000 0.235 120 R C 2.461 178.687 176.300 -0.122 0.000 1.131 120 R CA 2.063 58.142 56.100 -0.036 0.000 0.960 120 R CB -0.645 29.668 30.300 0.022 0.000 0.856 120 R HN 0.300 nan 8.270 nan 0.000 0.436 121 T N -0.312 114.093 114.554 -0.249 0.000 2.951 121 T HA -0.128 4.252 4.350 0.050 0.000 0.268 121 T C 1.221 175.825 174.700 -0.160 0.000 1.073 121 T CA 1.128 63.109 62.100 -0.197 0.000 1.134 121 T CB -0.352 68.388 68.868 -0.212 0.000 0.884 121 T HN 0.311 nan 8.240 nan 0.000 0.479 122 Y N 1.032 121.111 120.300 -0.368 0.000 2.220 122 Y HA -0.021 4.563 4.550 0.056 0.000 0.291 122 Y C 1.542 177.246 175.900 -0.327 0.000 1.129 122 Y CA 1.054 58.915 58.100 -0.399 0.000 1.161 122 Y CB -0.246 37.859 38.460 -0.592 0.000 0.997 122 Y HN 0.202 nan 8.280 nan 0.000 0.522 123 F N -1.407 118.605 119.950 0.103 0.000 2.569 123 F HA 0.201 4.750 4.527 0.037 0.000 0.295 123 F C 2.276 177.955 175.800 -0.202 0.000 1.115 123 F CA 0.502 58.487 58.000 -0.026 0.000 1.450 123 F CB -1.214 37.813 39.000 0.046 0.000 1.107 123 F HN 0.038 nan 8.300 nan 0.000 0.563 124 A N -0.144 122.646 122.820 -0.050 0.000 2.021 124 A HA -0.065 4.285 4.320 0.050 0.000 0.216 124 A C 1.549 179.045 177.584 -0.147 0.000 1.163 124 A CA 1.362 53.312 52.037 -0.145 0.000 0.676 124 A CB -0.605 18.423 19.000 0.047 0.000 0.818 124 A HN 0.193 nan 8.150 nan 0.000 0.453 125 D N -1.179 119.123 120.400 -0.164 0.000 2.347 125 D HA 0.005 4.675 4.640 0.050 0.000 0.213 125 D C 1.614 177.768 176.300 -0.244 0.000 0.985 125 D CA 0.424 54.310 54.000 -0.190 0.000 0.879 125 D CB -0.084 40.580 40.800 -0.227 0.000 0.919 125 D HN 0.391 nan 8.370 nan 0.000 0.526 126 M N -0.495 118.921 119.600 -0.307 0.000 2.558 126 M HA -0.078 4.432 4.480 0.050 0.000 0.255 126 M C 0.743 176.733 176.300 -0.517 0.000 1.113 126 M CA 1.149 56.218 55.300 -0.384 0.000 1.097 126 M CB 0.184 32.558 32.600 -0.376 0.000 1.426 126 M HN 0.117 nan 8.290 nan 0.000 0.488 127 H N -0.698 118.212 119.070 -0.267 0.000 2.501 127 H HA 0.131 4.715 4.556 0.047 0.000 0.281 127 H C 1.815 177.066 175.328 -0.128 0.000 0.988 127 H CA 0.842 56.743 56.048 -0.245 0.000 1.232 127 H CB 0.060 29.546 29.762 -0.461 0.000 1.455 127 H HN 0.469 nan 8.280 nan 0.000 0.501 128 R N 1.001 121.498 120.500 -0.005 0.000 2.210 128 R HA 0.097 4.467 4.340 0.050 0.000 0.203 128 R C 1.230 177.511 176.300 -0.032 0.000 1.010 128 R CA 0.897 56.999 56.100 0.003 0.000 1.008 128 R CB -0.060 30.250 30.300 0.016 0.000 0.923 128 R HN -0.017 nan 8.270 nan 0.000 0.469 129 V N 1.013 120.883 119.914 -0.073 0.000 2.735 129 V HA 0.005 4.155 4.120 0.050 0.000 0.234 129 V C 1.078 177.120 176.094 -0.087 0.000 1.121 129 V CA 1.185 63.438 62.300 -0.080 0.000 1.160 129 V CB -0.100 31.664 31.823 -0.099 0.000 0.908 129 V HN 0.115 nan 8.190 nan 0.000 0.495 130 D N 1.126 121.452 120.400 -0.123 0.000 2.087 130 D HA -0.073 4.597 4.640 0.050 0.000 0.201 130 D C 2.006 178.250 176.300 -0.092 0.000 0.980 130 D CA 1.302 55.232 54.000 -0.117 0.000 0.849 130 D CB -0.273 40.436 40.800 -0.151 0.000 1.001 130 D HN 0.204 nan 8.370 nan 0.000 0.452 131 L N -0.237 120.919 121.223 -0.110 0.000 2.291 131 L HA 0.036 4.406 4.340 0.050 0.000 0.214 131 L C 0.525 177.389 176.870 -0.011 0.000 1.120 131 L CA 0.572 55.376 54.840 -0.061 0.000 0.799 131 L CB -0.333 41.682 42.059 -0.074 0.000 0.925 131 L HN 0.093 nan 8.230 nan 0.000 0.446 132 K N -0.287 120.110 120.400 -0.005 0.000 3.281 132 K HA -0.204 4.145 4.320 0.050 0.000 0.295 132 K C -0.024 176.603 176.600 0.045 0.000 1.233 132 K CA 0.935 57.230 56.287 0.014 0.000 0.866 132 K CB -1.483 31.018 32.500 0.001 0.000 1.265 132 K HN 0.531 nan 8.250 nan 0.000 0.482 133 D N -0.103 120.349 120.400 0.086 0.000 2.755 133 D HA -0.018 4.652 4.640 0.050 0.000 0.257 133 D C 0.878 177.273 176.300 0.158 0.000 1.291 133 D CA 0.167 54.236 54.000 0.115 0.000 0.836 133 D CB 0.196 41.071 40.800 0.126 0.000 1.059 133 D HN 0.241 nan 8.370 nan 0.000 0.486 134 D N 1.755 122.246 120.400 0.151 0.000 2.123 134 D HA -0.293 4.376 4.640 0.050 0.000 0.196 134 D C 0.992 177.408 176.300 0.193 0.000 0.992 134 D CA 1.607 55.735 54.000 0.213 0.000 0.833 134 D CB -0.406 40.493 40.800 0.165 0.000 0.954 134 D HN 0.391 nan 8.370 nan 0.000 0.455 135 D N 0.163 120.626 120.400 0.104 0.000 2.117 135 D HA -0.209 4.461 4.640 0.050 0.000 0.197 135 D C 1.936 178.278 176.300 0.071 0.000 0.987 135 D CA 1.087 55.124 54.000 0.062 0.000 0.829 135 D CB -0.355 40.466 40.800 0.035 0.000 0.961 135 D HN 0.082 nan 8.370 nan 0.000 0.460 136 Q N -0.710 119.144 119.800 0.089 0.000 2.172 136 Q HA -0.059 4.311 4.340 0.050 0.000 0.200 136 Q C 1.812 177.872 176.000 0.100 0.000 0.964 136 Q CA 0.799 56.649 55.803 0.078 0.000 0.855 136 Q CB -0.758 28.021 28.738 0.068 0.000 0.918 136 Q HN 0.603 nan 8.270 nan 0.000 0.444 137 W N 1.182 122.420 121.300 -0.103 0.000 2.358 137 W HA -0.103 4.582 4.660 0.041 0.000 0.303 137 W C 1.794 178.248 176.519 -0.108 0.000 1.208 137 W CA 1.454 58.681 57.345 -0.197 0.000 1.274 137 W CB -0.185 28.948 29.460 -0.544 0.000 1.138 137 W HN 0.055 nan 8.180 nan 0.000 0.515 138 M N 0.171 119.682 119.600 -0.148 0.000 2.254 138 M HA -0.053 4.457 4.480 0.050 0.000 0.265 138 M C 2.302 178.543 176.300 -0.099 0.000 1.066 138 M CA 1.609 56.741 55.300 -0.280 0.000 1.123 138 M CB -0.739 31.759 32.600 -0.171 0.000 1.388 138 M HN 0.124 nan 8.290 nan 0.000 0.425 139 A N 0.670 123.492 122.820 0.004 0.000 1.930 139 A HA -0.137 4.213 4.320 0.050 0.000 0.217 139 A C 2.110 179.785 177.584 0.151 0.000 1.175 139 A CA 1.482 53.584 52.037 0.109 0.000 0.627 139 A CB -0.428 18.640 19.000 0.114 0.000 0.815 139 A HN 0.380 nan 8.150 nan 0.000 0.443 140 K N -0.497 119.925 120.400 0.037 0.000 2.032 140 K HA -0.189 4.161 4.320 0.050 0.000 0.209 140 K C 2.250 178.886 176.600 0.060 0.000 1.048 140 K CA 1.618 57.919 56.287 0.023 0.000 0.927 140 K CB -0.148 32.343 32.500 -0.014 0.000 0.712 140 K HN 0.426 nan 8.250 nan 0.000 0.441 141 Q N 0.240 120.021 119.800 -0.031 0.000 2.170 141 Q HA -0.110 4.260 4.340 0.050 0.000 0.203 141 Q C 2.228 178.416 176.000 0.314 0.000 0.976 141 Q CA 1.106 56.950 55.803 0.068 0.000 0.858 141 Q CB -0.439 28.212 28.738 -0.146 0.000 0.907 141 Q HN 0.177 nan 8.270 nan 0.000 0.433 142 V N -0.099 119.999 119.914 0.307 0.000 2.427 142 V HA -0.221 3.929 4.120 0.050 0.000 0.248 142 V C 1.863 178.030 176.094 0.122 0.000 1.051 142 V CA 1.417 63.901 62.300 0.308 0.000 1.048 142 V CB -0.762 31.211 31.823 0.249 0.000 0.666 142 V HN 0.206 nan 8.190 nan 0.000 0.456 143 Y N -0.371 119.940 120.300 0.019 0.000 2.352 143 Y HA -0.104 4.475 4.550 0.048 0.000 0.292 143 Y C 2.214 178.094 175.900 -0.034 0.000 1.136 143 Y CA 1.278 59.349 58.100 -0.050 0.000 1.227 143 Y CB -0.206 38.237 38.460 -0.028 0.000 0.991 143 Y HN 0.147 nan 8.280 nan 0.000 0.545 144 L N -0.085 121.239 121.223 0.169 0.000 2.056 144 L HA -0.244 4.126 4.340 0.050 0.000 0.207 144 L C 2.412 179.330 176.870 0.080 0.000 1.078 144 L CA 1.394 56.307 54.840 0.123 0.000 0.749 144 L CB -0.375 41.770 42.059 0.144 0.000 0.901 144 L HN 0.234 nan 8.230 nan 0.000 0.433 145 N N -0.174 118.568 118.700 0.071 0.000 2.120 145 N HA -0.171 4.599 4.740 0.050 0.000 0.188 145 N C 1.731 177.212 175.510 -0.048 0.000 1.024 145 N CA 1.846 54.881 53.050 -0.025 0.000 0.852 145 N CB -0.098 38.292 38.487 -0.162 0.000 1.003 145 N HN 0.236 nan 8.380 nan 0.000 0.424 146 V N 0.689 120.428 119.914 -0.292 0.000 2.295 146 V HA -0.161 3.989 4.120 0.050 0.000 0.246 146 V C 2.539 178.539 176.094 -0.157 0.000 1.049 146 V CA 1.996 63.974 62.300 -0.537 0.000 1.024 146 V CB -1.293 30.029 31.823 -0.835 0.000 0.648 146 V HN 0.416 nan 8.190 nan 0.000 0.447 147 G N -0.131 108.626 108.800 -0.073 0.000 2.418 147 G HA2 -0.361 3.629 3.960 0.050 0.000 0.217 147 G HA3 -0.361 3.629 3.960 0.050 0.000 0.217 147 G C 1.420 176.325 174.900 0.009 0.000 1.158 147 G CA 1.235 46.327 45.100 -0.013 0.000 0.771 147 G HN 0.592 nan 8.290 nan 0.000 0.545 148 N N -0.355 118.364 118.700 0.031 0.000 2.043 148 N HA -0.153 4.617 4.740 0.050 0.000 0.193 148 N C 1.884 177.432 175.510 0.063 0.000 1.037 148 N CA 1.419 54.496 53.050 0.045 0.000 0.851 148 N CB -0.368 38.153 38.487 0.056 0.000 1.027 148 N HN 0.219 nan 8.380 nan 0.000 0.422 149 F N 0.977 120.887 119.950 -0.066 0.000 2.095 149 F HA -0.080 4.476 4.527 0.048 0.000 0.298 149 F C 1.828 177.593 175.800 -0.059 0.000 1.104 149 F CA 1.367 59.336 58.000 -0.052 0.000 1.232 149 F CB -0.380 38.648 39.000 0.047 0.000 0.987 149 F HN 0.093 nan 8.300 nan 0.000 0.475 150 L N -0.719 120.485 121.223 -0.032 0.000 2.093 150 L HA -0.188 4.182 4.340 0.050 0.000 0.208 150 L C 2.355 179.134 176.870 -0.151 0.000 1.085 150 L CA 0.841 55.603 54.840 -0.129 0.000 0.755 150 L CB -0.773 41.253 42.059 -0.056 0.000 0.904 150 L HN 0.257 nan 8.230 nan 0.000 0.435 151 L N 0.064 121.227 121.223 -0.099 0.000 2.072 151 L HA 0.016 4.386 4.340 0.050 0.000 0.205 151 L C 2.358 179.157 176.870 -0.119 0.000 1.079 151 L CA 1.839 56.627 54.840 -0.087 0.000 0.752 151 L CB -0.864 41.167 42.059 -0.047 0.000 0.906 151 L HN 0.096 nan 8.230 nan 0.000 0.436 152 G N -0.643 108.070 108.800 -0.144 0.000 2.418 152 G HA2 -0.223 3.767 3.960 0.050 0.000 0.217 152 G HA3 -0.223 3.767 3.960 0.050 0.000 0.217 152 G C 1.570 176.331 174.900 -0.230 0.000 1.158 152 G CA 1.400 46.403 45.100 -0.162 0.000 0.771 152 G HN 0.459 nan 8.290 nan 0.000 0.545 153 V N -0.511 119.178 119.914 -0.374 0.000 2.427 153 V HA 0.098 4.248 4.120 0.050 0.000 0.248 153 V C 2.730 178.684 176.094 -0.233 0.000 1.051 153 V CA 1.956 64.021 62.300 -0.391 0.000 1.048 153 V CB -1.242 30.230 31.823 -0.586 0.000 0.666 153 V HN 0.269 nan 8.190 nan 0.000 0.456 154 G N 0.152 108.840 108.800 -0.186 0.000 2.422 154 G HA2 -0.139 3.851 3.960 0.050 0.000 0.218 154 G HA3 -0.139 3.851 3.960 0.050 0.000 0.218 154 G C 1.705 176.555 174.900 -0.084 0.000 1.146 154 G CA 1.170 46.202 45.100 -0.112 0.000 0.769 154 G HN 0.901 nan 8.290 nan 0.000 0.547 155 A N 0.429 123.194 122.820 -0.091 0.000 2.015 155 A HA 0.160 4.510 4.320 0.050 0.000 0.219 155 A C 2.301 179.844 177.584 -0.067 0.000 1.163 155 A CA 1.386 53.382 52.037 -0.068 0.000 0.646 155 A CB -0.271 18.690 19.000 -0.065 0.000 0.806 155 A HN 0.395 nan 8.150 nan 0.000 0.448 156 M N -1.160 118.385 119.600 -0.092 0.000 2.659 156 M HA 0.176 4.686 4.480 0.050 0.000 0.243 156 M C 1.285 177.554 176.300 -0.052 0.000 1.111 156 M CA 0.901 56.154 55.300 -0.079 0.000 1.070 156 M CB 0.204 32.740 32.600 -0.107 0.000 1.525 156 M HN 0.581 nan 8.290 nan 0.000 0.517 157 G N 1.031 109.806 108.800 -0.042 0.000 2.132 157 G HA2 -0.209 3.781 3.960 0.050 0.000 0.234 157 G HA3 -0.209 3.781 3.960 0.050 0.000 0.234 157 G C -0.105 174.796 174.900 0.002 0.000 0.989 157 G CA -0.342 44.760 45.100 0.005 0.000 0.676 157 G HN 0.386 nan 8.290 nan 0.000 0.522 158 L N 0.129 121.301 121.223 -0.085 0.000 2.358 158 L HA 0.630 5.000 4.340 0.050 0.000 0.268 158 L C -0.166 176.636 176.870 -0.113 0.000 1.032 158 L CA -1.163 53.570 54.840 -0.178 0.000 0.805 158 L CB 1.011 42.923 42.059 -0.246 0.000 1.253 158 L HN -0.042 nan 8.230 nan 0.000 0.452 159 D N 0.542 120.884 120.400 -0.097 0.000 2.181 159 D HA 0.723 5.393 4.640 0.050 0.000 0.248 159 D C -0.594 175.747 176.300 0.069 0.000 1.020 159 D CA -0.036 53.948 54.000 -0.027 0.000 0.891 159 D CB 2.275 43.097 40.800 0.036 0.000 1.187 159 D HN 0.618 nan 8.370 nan 0.000 0.443 160 A N 0.631 123.455 122.820 0.007 0.000 2.588 160 A HA 0.698 5.048 4.320 0.050 0.000 0.290 160 A C -1.677 175.955 177.584 0.078 0.000 1.136 160 A CA -0.684 51.439 52.037 0.144 0.000 0.681 160 A CB 1.939 20.955 19.000 0.027 0.000 1.282 160 A HN 0.342 nan 8.150 nan 0.000 0.421 161 V N 1.507 121.520 119.914 0.164 0.000 2.697 161 V HA 0.634 4.784 4.120 0.050 0.000 0.300 161 V C -2.903 173.235 176.094 0.074 0.000 1.115 161 V CA -1.787 60.560 62.300 0.078 0.000 0.912 161 V CB 2.555 34.440 31.823 0.103 0.000 1.024 161 V HN 0.762 nan 8.190 nan 0.000 0.431 162 P HA 0.460 nan 4.420 nan 0.000 0.281 162 P C -0.884 176.433 177.300 0.028 0.000 1.252 162 P CA 0.077 63.176 63.100 -0.003 0.000 0.778 162 P CB 0.813 32.490 31.700 -0.039 0.000 0.895 163 I N 2.771 123.356 120.570 0.024 0.000 2.418 163 I HA 0.256 4.455 4.170 0.050 0.000 0.287 163 I C 1.113 177.330 176.117 0.166 0.000 1.008 163 I CA -0.242 61.103 61.300 0.075 0.000 1.104 163 I CB 2.303 40.330 38.000 0.044 0.000 1.264 163 I HN 0.301 nan 8.210 nan 0.000 0.438 164 E N 3.508 123.800 120.200 0.153 0.000 2.413 164 E HA 0.116 4.496 4.350 0.050 0.000 0.203 164 E C 1.242 177.759 176.600 -0.138 0.000 0.957 164 E CA -0.162 56.309 56.400 0.118 0.000 0.950 164 E CB 0.664 30.408 29.700 0.073 0.000 0.957 164 E HN 0.774 nan 8.360 nan 0.000 0.497 165 G N 2.059 110.774 108.800 -0.141 0.000 2.985 165 G HA2 0.337 4.327 3.960 0.050 0.000 0.282 165 G HA3 0.337 4.327 3.960 0.050 0.000 0.282 165 G C -0.517 173.945 174.900 -0.730 0.000 0.791 165 G CA -0.008 44.752 45.100 -0.565 0.000 1.934 165 G HN 0.105 nan 8.290 nan 0.000 0.563 166 F N -0.696 118.615 119.950 -1.066 0.000 2.668 166 F HA 0.558 5.115 4.527 0.049 0.000 0.309 166 F C -1.411 174.147 175.800 -0.404 0.000 1.117 166 F CA -2.023 55.622 58.000 -0.593 0.000 0.951 166 F CB 1.584 40.422 39.000 -0.269 0.000 1.323 166 F HN 0.053 nan 8.300 nan 0.000 0.451 167 D N 1.868 122.265 120.400 -0.005 0.000 2.411 167 D HA 0.421 5.091 4.640 0.050 0.000 0.225 167 D C 0.903 177.252 176.300 0.081 0.000 1.156 167 D CA 0.297 54.316 54.000 0.031 0.000 0.874 167 D CB 1.784 42.688 40.800 0.174 0.000 1.034 167 D HN 0.849 nan 8.370 nan 0.000 0.502 168 A N 3.852 126.608 122.820 -0.106 0.000 1.972 168 A HA -0.055 4.295 4.320 0.050 0.000 0.219 168 A C 2.074 179.742 177.584 0.141 0.000 1.169 168 A CA 1.639 53.750 52.037 0.124 0.000 0.635 168 A CB -0.281 18.723 19.000 0.007 0.000 0.810 168 A HN 0.614 nan 8.150 nan 0.000 0.446 169 A N -0.046 122.824 122.820 0.083 0.000 1.933 169 A HA -0.053 4.297 4.320 0.050 0.000 0.218 169 A C 2.089 179.734 177.584 0.101 0.000 1.175 169 A CA 1.462 53.548 52.037 0.082 0.000 0.628 169 A CB -0.535 18.499 19.000 0.057 0.000 0.814 169 A HN 0.499 nan 8.150 nan 0.000 0.444 170 I N -1.062 119.577 120.570 0.116 0.000 2.202 170 I HA -0.204 3.996 4.170 0.050 0.000 0.242 170 I C 2.387 178.598 176.117 0.157 0.000 1.091 170 I CA 0.941 62.312 61.300 0.119 0.000 1.368 170 I CB -0.264 37.808 38.000 0.119 0.000 1.058 170 I HN 0.322 nan 8.210 nan 0.000 0.410 171 L N 0.924 122.277 121.223 0.217 0.000 2.042 171 L HA -0.252 4.118 4.340 0.050 0.000 0.210 171 L C 1.921 178.954 176.870 0.273 0.000 1.076 171 L CA 2.034 57.032 54.840 0.263 0.000 0.749 171 L CB -0.863 41.338 42.059 0.237 0.000 0.893 171 L HN 0.200 nan 8.230 nan 0.000 0.432 172 D N -0.733 119.789 120.400 0.203 0.000 2.117 172 D HA -0.211 4.459 4.640 0.050 0.000 0.197 172 D C 2.114 178.503 176.300 0.148 0.000 0.987 172 D CA 1.277 55.380 54.000 0.171 0.000 0.829 172 D CB -0.009 40.867 40.800 0.127 0.000 0.961 172 D HN 0.495 nan 8.370 nan 0.000 0.460 173 E N 0.138 120.405 120.200 0.113 0.000 2.077 173 E HA -0.213 4.167 4.350 0.050 0.000 0.193 173 E C 1.779 178.402 176.600 0.040 0.000 0.989 173 E CA 0.929 57.369 56.400 0.067 0.000 0.800 173 E CB 0.151 29.881 29.700 0.050 0.000 0.746 173 E HN 0.028 nan 8.360 nan 0.000 0.452 174 E N -0.393 119.834 120.200 0.044 0.000 2.153 174 E HA -0.149 4.231 4.350 0.050 0.000 0.194 174 E C 0.816 177.241 176.600 -0.291 0.000 0.988 174 E CA 1.184 57.512 56.400 -0.120 0.000 0.811 174 E CB -0.094 29.530 29.700 -0.127 0.000 0.746 174 E HN 0.274 nan 8.360 nan 0.000 0.466 175 F N -0.855 119.100 119.950 0.009 0.000 2.639 175 F HA 0.363 4.921 4.527 0.051 0.000 0.302 175 F C 1.286 177.090 175.800 0.007 0.000 1.097 175 F CA 0.240 58.242 58.000 0.002 0.000 1.294 175 F CB 0.850 39.847 39.000 -0.005 0.000 1.027 175 F HN 0.110 nan 8.300 nan 0.000 0.550 176 G N 1.300 110.170 108.800 0.117 0.000 2.323 176 G HA2 -0.306 3.684 3.960 0.050 0.000 0.292 176 G HA3 -0.306 3.684 3.960 0.050 0.000 0.292 176 G C 1.029 175.988 174.900 0.098 0.000 1.040 176 G CA 0.554 45.702 45.100 0.080 0.000 0.942 176 G HN 0.479 nan 8.290 nan 0.000 0.506 177 L N -0.839 120.461 121.223 0.129 0.000 2.109 177 L HA 0.006 4.375 4.340 0.050 0.000 0.207 177 L C 2.862 179.793 176.870 0.102 0.000 1.086 177 L CA 1.765 56.686 54.840 0.134 0.000 0.760 177 L CB -0.363 41.785 42.059 0.148 0.000 0.910 177 L HN 0.396 nan 8.230 nan 0.000 0.437 178 K N 0.975 121.416 120.400 0.069 0.000 2.063 178 K HA -0.228 4.122 4.320 0.050 0.000 0.208 178 K C 1.948 178.550 176.600 0.004 0.000 1.048 178 K CA 1.958 58.264 56.287 0.030 0.000 0.928 178 K CB 0.016 32.534 32.500 0.030 0.000 0.713 178 K HN 0.519 nan 8.250 nan 0.000 0.442 179 E N 0.006 120.215 120.200 0.016 0.000 2.347 179 E HA -0.153 4.227 4.350 0.050 0.000 0.196 179 E C 1.151 177.748 176.600 -0.006 0.000 1.008 179 E CA 0.892 57.293 56.400 0.002 0.000 0.852 179 E CB 0.076 29.782 29.700 0.010 0.000 0.783 179 E HN 0.203 nan 8.360 nan 0.000 0.505 180 K N 0.053 120.463 120.400 0.016 0.000 2.393 180 K HA 0.126 4.476 4.320 0.050 0.000 0.193 180 K C 0.741 177.244 176.600 -0.161 0.000 1.026 180 K CA 0.431 56.728 56.287 0.017 0.000 1.064 180 K CB 0.657 33.242 32.500 0.142 0.000 0.833 180 K HN 0.304 nan 8.250 nan 0.000 0.521 181 G N 1.193 109.857 108.800 -0.227 0.000 2.142 181 G HA2 -0.232 3.758 3.960 0.050 0.000 0.225 181 G HA3 -0.232 3.758 3.960 0.050 0.000 0.225 181 G C -0.379 174.105 174.900 -0.693 0.000 1.015 181 G CA -0.356 44.481 45.100 -0.439 0.000 0.716 181 G HN 0.147 nan 8.290 nan 0.000 0.508 182 F N -0.755 119.130 119.950 -0.108 0.000 2.588 182 F HA 0.839 5.394 4.527 0.048 0.000 0.314 182 F C 0.317 176.088 175.800 -0.047 0.000 1.069 182 F CA -0.534 57.404 58.000 -0.102 0.000 0.931 182 F CB 2.536 41.460 39.000 -0.127 0.000 1.260 182 F HN 0.083 nan 8.300 nan 0.000 0.465 183 T N 0.660 115.323 114.554 0.182 0.000 2.933 183 T HA 0.515 4.895 4.350 0.050 0.000 0.305 183 T C -1.000 173.780 174.700 0.133 0.000 1.092 183 T CA -0.688 61.487 62.100 0.126 0.000 1.008 183 T CB 0.973 69.892 68.868 0.086 0.000 1.102 183 T HN 0.754 nan 8.240 nan 0.000 0.469 184 S N 4.358 120.145 115.700 0.145 0.000 2.545 184 S HA 0.536 5.036 4.470 0.050 0.000 0.275 184 S C 0.749 175.511 174.600 0.270 0.000 1.299 184 S CA -0.702 57.592 58.200 0.158 0.000 1.048 184 S CB 0.825 64.106 63.200 0.135 0.000 0.938 184 S HN 0.686 nan 8.310 nan 0.000 0.496 185 L N 2.071 123.443 121.223 0.250 0.000 2.663 185 L HA 0.396 4.766 4.340 0.050 0.000 0.218 185 L C -0.655 176.409 176.870 0.323 0.000 1.043 185 L CA -0.004 55.001 54.840 0.275 0.000 0.876 185 L CB 0.568 42.738 42.059 0.185 0.000 1.263 185 L HN 0.524 nan 8.230 nan 0.000 0.486 186 V N 0.310 120.299 119.914 0.126 0.000 2.808 186 V HA 0.422 4.571 4.120 0.050 0.000 0.308 186 V C -0.715 175.304 176.094 -0.126 0.000 1.099 186 V CA -0.724 61.570 62.300 -0.009 0.000 0.920 186 V CB 2.706 34.318 31.823 -0.351 0.000 1.014 186 V HN -0.240 nan 8.190 nan 0.000 0.425 187 V N 4.258 124.012 119.914 -0.267 0.000 2.459 187 V HA 0.606 4.756 4.120 0.050 0.000 0.295 187 V C -0.491 175.542 176.094 -0.101 0.000 1.029 187 V CA -0.544 61.574 62.300 -0.303 0.000 0.874 187 V CB 2.012 33.494 31.823 -0.567 0.000 0.985 187 V HN 0.637 nan 8.190 nan 0.000 0.438 188 V N 6.417 126.327 119.914 -0.006 0.000 2.385 188 V HA 0.335 4.485 4.120 0.050 0.000 0.277 188 V C -2.633 173.490 176.094 0.049 0.000 1.012 188 V CA -1.754 60.597 62.300 0.084 0.000 0.832 188 V CB 1.564 33.542 31.823 0.259 0.000 1.028 188 V HN 0.715 nan 8.190 nan 0.000 0.436 189 P HA 0.306 nan 4.420 nan 0.000 0.271 189 P C -0.629 176.599 177.300 -0.121 0.000 1.220 189 P CA 0.119 63.110 63.100 -0.182 0.000 0.768 189 P CB 1.163 32.635 31.700 -0.381 0.000 0.848 190 V N 2.775 122.598 119.914 -0.152 0.000 2.735 190 V HA 0.922 5.071 4.120 0.050 0.000 0.310 190 V C 0.627 176.662 176.094 -0.098 0.000 1.061 190 V CA 0.044 62.326 62.300 -0.030 0.000 0.913 190 V CB 1.688 33.515 31.823 0.007 0.000 1.005 190 V HN 0.900 nan 8.190 nan 0.000 0.428 191 G N 2.353 111.165 108.800 0.020 0.000 2.512 191 G HA2 0.305 4.295 3.960 0.050 0.000 0.181 191 G HA3 0.305 4.295 3.960 0.050 0.000 0.181 191 G C -1.537 173.326 174.900 -0.061 0.000 1.173 191 G CA -0.596 44.513 45.100 0.014 0.000 0.988 191 G HN 0.640 nan 8.290 nan 0.000 0.485 192 H N 0.891 120.136 119.070 0.292 0.000 2.679 192 H HA 0.355 4.941 4.556 0.050 0.000 0.360 192 H C -0.329 175.061 175.328 0.105 0.000 1.105 192 H CA -0.396 55.737 56.048 0.142 0.000 1.196 192 H CB 1.560 31.338 29.762 0.028 0.000 1.636 192 H HN 0.816 nan 8.280 nan 0.000 0.531 193 H N 0.924 120.052 119.070 0.096 0.000 2.852 193 H HA 0.090 4.676 4.556 0.050 0.000 0.362 193 H C 0.021 175.367 175.328 0.030 0.000 1.122 193 H CA -0.033 55.982 56.048 -0.056 0.000 1.419 193 H CB 0.914 30.649 29.762 -0.046 0.000 1.401 193 H HN 0.413 nan 8.280 nan 0.000 0.609 194 S N 0.898 116.630 115.700 0.054 0.000 2.608 194 S HA 0.065 4.565 4.470 0.050 0.000 0.261 194 S C 1.758 176.413 174.600 0.091 0.000 1.314 194 S CA -0.208 58.021 58.200 0.047 0.000 0.992 194 S CB 0.477 63.730 63.200 0.089 0.000 0.935 194 S HN 0.653 nan 8.310 nan 0.000 0.564 195 V N 0.446 120.391 119.914 0.052 0.000 2.626 195 V HA 0.105 4.255 4.120 0.050 0.000 0.252 195 V C 1.449 177.603 176.094 0.101 0.000 1.067 195 V CA 1.750 64.093 62.300 0.071 0.000 1.081 195 V CB -0.947 30.897 31.823 0.035 0.000 0.686 195 V HN 0.866 nan 8.190 nan 0.000 0.468 196 E N 0.814 121.078 120.200 0.107 0.000 2.403 196 E HA 0.067 4.446 4.350 0.050 0.000 0.188 196 E C -0.029 176.672 176.600 0.168 0.000 1.056 196 E CA -0.064 56.413 56.400 0.128 0.000 0.892 196 E CB 0.030 29.798 29.700 0.113 0.000 1.049 196 E HN 0.625 nan 8.360 nan 0.000 0.465 197 D N 0.540 121.021 120.400 0.135 0.000 2.402 197 D HA -0.039 4.631 4.640 0.050 0.000 0.235 197 D C 0.915 177.199 176.300 -0.026 0.000 1.226 197 D CA -0.452 53.566 54.000 0.029 0.000 0.918 197 D CB 0.069 40.875 40.800 0.010 0.000 1.043 197 D HN 0.058 nan 8.370 nan 0.000 0.506 198 F N 3.003 122.952 119.950 -0.003 0.000 2.216 198 F HA -0.065 4.492 4.527 0.050 0.000 0.300 198 F C 1.633 177.399 175.800 -0.057 0.000 1.085 198 F CA 0.476 58.462 58.000 -0.024 0.000 1.326 198 F CB -0.955 38.041 39.000 -0.007 0.000 1.027 198 F HN 0.224 nan 8.300 nan 0.000 0.497 199 N N 1.006 119.329 118.700 -0.628 0.000 2.381 199 N HA -0.048 4.722 4.740 0.050 0.000 0.182 199 N C 1.857 177.122 175.510 -0.409 0.000 1.025 199 N CA 1.058 53.865 53.050 -0.405 0.000 0.888 199 N CB -0.394 37.852 38.487 -0.402 0.000 0.965 199 N HN 0.414 nan 8.380 nan 0.000 0.438 200 A N -0.770 121.682 122.820 -0.613 0.000 1.972 200 A HA -0.090 4.260 4.320 0.050 0.000 0.219 200 A C 1.762 179.012 177.584 -0.557 0.000 1.169 200 A CA 1.970 53.374 52.037 -1.055 0.000 0.635 200 A CB -0.671 17.690 19.000 -1.065 0.000 0.810 200 A HN 0.463 nan 8.150 nan 0.000 0.446 201 T N -2.909 111.472 114.554 -0.288 0.000 3.228 201 T HA 0.601 4.980 4.350 0.050 0.000 0.278 201 T C 0.079 174.722 174.700 -0.096 0.000 1.014 201 T CA -0.406 61.600 62.100 -0.157 0.000 0.904 201 T CB -0.376 68.441 68.868 -0.086 0.000 1.110 201 T HN 0.148 nan 8.240 nan 0.000 0.541 202 L N 2.546 123.708 121.223 -0.102 0.000 2.343 202 L HA 0.540 4.910 4.340 0.050 0.000 0.275 202 L C -1.866 174.973 176.870 -0.052 0.000 1.056 202 L CA -2.481 52.335 54.840 -0.039 0.000 0.804 202 L CB 0.803 42.865 42.059 0.006 0.000 1.203 202 L HN 0.065 nan 8.230 nan 0.000 0.440 203 P HA 0.134 nan 4.420 nan 0.000 0.271 203 P C -1.059 176.231 177.300 -0.017 0.000 1.218 203 P CA -0.366 62.720 63.100 -0.025 0.000 0.780 203 P CB 0.585 32.277 31.700 -0.013 0.000 0.901 204 K N 0.755 121.145 120.400 -0.017 0.000 2.237 204 K HA 0.374 4.724 4.320 0.050 0.000 0.270 204 K C 0.244 176.844 176.600 -0.001 0.000 1.015 204 K CA -0.107 56.176 56.287 -0.006 0.000 0.949 204 K CB 0.575 33.071 32.500 -0.006 0.000 0.976 204 K HN 0.365 nan 8.250 nan 0.000 0.472 205 S N 1.903 117.606 115.700 0.005 0.000 2.557 205 S HA 0.531 5.031 4.470 0.050 0.000 0.291 205 S C -1.252 173.352 174.600 0.008 0.000 1.116 205 S CA -0.883 57.321 58.200 0.006 0.000 0.992 205 S CB 0.729 63.935 63.200 0.010 0.000 1.028 205 S HN 0.462 nan 8.310 nan 0.000 0.484 206 R N 2.586 123.090 120.500 0.007 0.000 2.707 206 R HA 0.445 4.815 4.340 0.050 0.000 0.272 206 R C -1.039 175.265 176.300 0.007 0.000 1.011 206 R CA -0.791 55.314 56.100 0.008 0.000 0.893 206 R CB 0.882 31.186 30.300 0.006 0.000 1.233 206 R HN 0.666 nan 8.270 nan 0.000 0.464 207 L N 3.200 124.428 121.223 0.008 0.000 2.483 207 L HA 0.209 4.579 4.340 0.050 0.000 0.276 207 L C -1.466 175.408 176.870 0.006 0.000 1.213 207 L CA -1.341 53.503 54.840 0.007 0.000 0.843 207 L CB -0.060 42.004 42.059 0.008 0.000 1.107 207 L HN 0.284 nan 8.230 nan 0.000 0.487 208 P HA 0.091 nan 4.420 nan 0.000 0.272 208 P C 0.743 178.046 177.300 0.005 0.000 1.223 208 P CA -0.393 62.710 63.100 0.004 0.000 0.784 208 P CB 0.826 32.528 31.700 0.004 0.000 0.923 209 L N 1.015 122.241 121.223 0.004 0.000 2.127 209 L HA -0.220 4.150 4.340 0.050 0.000 0.211 209 L C 2.530 179.402 176.870 0.005 0.000 1.089 209 L CA 2.072 56.915 54.840 0.005 0.000 0.757 209 L CB -0.909 41.153 42.059 0.004 0.000 0.899 209 L HN 0.473 nan 8.230 nan 0.000 0.434 210 S N -1.693 114.010 115.700 0.004 0.000 2.400 210 S HA -0.180 4.320 4.470 0.050 0.000 0.232 210 S C 1.860 176.463 174.600 0.005 0.000 1.025 210 S CA 1.720 59.923 58.200 0.004 0.000 0.993 210 S CB -0.670 62.533 63.200 0.004 0.000 0.808 210 S HN 0.392 nan 8.310 nan 0.000 0.478 211 T N 3.083 117.640 114.554 0.005 0.000 2.852 211 T HA 0.225 4.605 4.350 0.050 0.000 0.256 211 T C 1.864 176.568 174.700 0.006 0.000 1.038 211 T CA 1.238 63.341 62.100 0.006 0.000 1.141 211 T CB -0.417 68.454 68.868 0.006 0.000 0.869 211 T HN 0.723 nan 8.240 nan 0.000 0.439 212 I N -0.627 119.947 120.570 0.007 0.000 3.427 212 I HA 0.281 4.480 4.170 0.050 0.000 0.288 212 I C -0.072 176.050 176.117 0.008 0.000 1.249 212 I CA -0.021 61.284 61.300 0.007 0.000 1.421 212 I CB 0.082 38.087 38.000 0.008 0.000 1.086 212 I HN -0.117 nan 8.210 nan 0.000 0.448 213 V N 1.158 121.076 119.914 0.007 0.000 2.555 213 V HA 0.424 4.574 4.120 0.050 0.000 0.302 213 V C -0.216 175.882 176.094 0.007 0.000 1.038 213 V CA -0.373 61.931 62.300 0.007 0.000 0.887 213 V CB 1.549 33.377 31.823 0.007 0.000 0.991 213 V HN 0.185 nan 8.190 nan 0.000 0.434 214 T N 3.781 118.339 114.554 0.007 0.000 2.791 214 T HA 0.414 4.794 4.350 0.050 0.000 0.288 214 T C -0.408 174.296 174.700 0.007 0.000 0.999 214 T CA -0.438 61.666 62.100 0.006 0.000 0.952 214 T CB 0.837 69.709 68.868 0.007 0.000 0.938 214 T HN 0.723 nan 8.240 nan 0.000 0.444 215 E N 1.795 121.998 120.200 0.006 0.000 2.174 215 E HA 0.534 4.914 4.350 0.050 0.000 0.282 215 E C -0.647 175.956 176.600 0.006 0.000 0.992 215 E CA -0.526 55.877 56.400 0.006 0.000 0.803 215 E CB 0.959 30.662 29.700 0.005 0.000 1.090 215 E HN 0.540 nan 8.360 nan 0.000 0.396 216 C N 0.000 119.304 119.300 0.006 0.000 2.653 216 C HA 0.000 4.490 4.460 0.050 0.000 0.325 216 C CA 0.000 59.021 59.018 0.006 0.000 1.963 216 C CB 0.000 27.744 27.740 0.006 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568