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 1oon_1_B DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTPEQAEQIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGNYVFN ERKMLDASHV VVFCAKTAMD DVWLKLVVDQ DATA SEQUENCE EDADGRFATP EAKAANDKGR KFFADMHRKD LHDDAEWMAK QVYLNVGNFL DATA SEQUENCE LGVAALGLDA VPIEGFDAAI LDAEFGLKEK GYTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPQN ITLTEV 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.292 176.300 -0.013 0.000 2.045 2 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 2 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 3 I N 3.265 123.826 120.570 -0.014 0.000 2.761 3 I HA -0.043 4.126 4.170 -0.002 0.000 0.261 3 I C 1.248 177.357 176.117 -0.013 0.000 1.198 3 I CA 0.643 61.933 61.300 -0.016 0.000 1.482 3 I CB 0.016 38.007 38.000 -0.016 0.000 1.100 3 I HN 0.554 nan 8.210 nan 0.000 0.445 4 I N 0.198 120.762 120.570 -0.009 0.000 2.500 4 I HA -0.164 4.005 4.170 -0.002 0.000 0.252 4 I C 2.556 178.668 176.117 -0.007 0.000 1.142 4 I CA 0.875 62.171 61.300 -0.007 0.000 1.451 4 I CB -0.470 37.528 38.000 -0.004 0.000 1.093 4 I HN -0.007 nan 8.210 nan 0.000 0.430 5 S N 0.079 115.775 115.700 -0.007 0.000 2.382 5 S HA -0.119 4.350 4.470 -0.002 0.000 0.228 5 S C 2.187 176.783 174.600 -0.007 0.000 1.027 5 S CA 1.199 59.395 58.200 -0.007 0.000 0.991 5 S CB -0.376 62.820 63.200 -0.006 0.000 0.823 5 S HN 0.252 nan 8.310 nan 0.000 0.469 6 V N 1.750 121.657 119.914 -0.011 0.000 2.427 6 V HA -0.131 3.987 4.120 -0.002 0.000 0.248 6 V C 2.542 178.627 176.094 -0.016 0.000 1.051 6 V CA 1.605 63.895 62.300 -0.016 0.000 1.048 6 V CB -0.991 30.816 31.823 -0.027 0.000 0.666 6 V HN 0.544 nan 8.190 nan 0.000 0.456 7 A N -0.758 122.053 122.820 -0.014 0.000 2.014 7 A HA 0.005 4.323 4.320 -0.002 0.000 0.218 7 A C 2.093 179.674 177.584 -0.004 0.000 1.163 7 A CA 1.231 53.261 52.037 -0.011 0.000 0.652 7 A CB -0.267 18.728 19.000 -0.009 0.000 0.808 7 A HN 0.522 nan 8.150 nan 0.000 0.449 8 L N -1.616 119.606 121.223 -0.003 0.000 2.354 8 L HA 0.087 4.426 4.340 -0.002 0.000 0.212 8 L C 2.152 179.024 176.870 0.002 0.000 1.091 8 L CA 0.673 55.513 54.840 -0.000 0.000 0.828 8 L CB -0.033 42.025 42.059 -0.003 0.000 0.973 8 L HN 0.209 nan 8.230 nan 0.000 0.461 9 K N 0.534 120.937 120.400 0.005 0.000 2.352 9 K HA 0.063 4.381 4.320 -0.002 0.000 0.194 9 K C 0.636 177.269 176.600 0.055 0.000 1.038 9 K CA -0.180 56.115 56.287 0.013 0.000 1.023 9 K CB 0.349 32.853 32.500 0.007 0.000 0.840 9 K HN 0.294 nan 8.250 nan 0.000 0.519 10 R N 1.704 122.229 120.500 0.042 0.000 2.738 10 R HA 0.082 4.421 4.340 -0.002 0.000 0.268 10 R C 0.042 176.405 176.300 0.105 0.000 1.062 10 R CA -0.072 56.054 56.100 0.043 0.000 1.158 10 R CB 0.224 30.503 30.300 -0.035 0.000 1.046 10 R HN 0.057 nan 8.270 nan 0.000 0.493 11 H N -1.787 117.233 119.070 -0.084 0.000 2.948 11 H HA 0.311 4.866 4.556 -0.002 0.000 0.315 11 H C -1.471 173.813 175.328 -0.073 0.000 1.360 11 H CA -1.152 54.849 56.048 -0.079 0.000 1.125 11 H CB 1.197 30.895 29.762 -0.106 0.000 1.844 11 H HN 0.534 nan 8.280 nan 0.000 0.529 12 S N 1.216 116.893 115.700 -0.037 0.000 2.415 12 S HA 0.213 4.682 4.470 -0.002 0.000 0.313 12 S C -0.337 174.227 174.600 -0.061 0.000 1.067 12 S CA -0.371 57.786 58.200 -0.072 0.000 1.099 12 S CB -0.093 63.110 63.200 0.004 0.000 0.991 12 S HN 0.516 nan 8.310 nan 0.000 0.491 13 T N 5.041 119.451 114.554 -0.240 0.000 2.817 13 T HA 0.070 4.419 4.350 -0.002 0.000 0.295 13 T C 1.247 175.822 174.700 -0.209 0.000 0.958 13 T CA -0.164 61.763 62.100 -0.288 0.000 1.157 13 T CB 0.381 68.845 68.868 -0.674 0.000 0.898 13 T HN 0.374 nan 8.240 nan 0.000 0.536 14 K N 1.430 121.775 120.400 -0.091 0.000 2.400 14 K HA 0.342 4.661 4.320 -0.002 0.000 0.194 14 K C 0.585 177.187 176.600 0.004 0.000 1.033 14 K CA 0.133 56.421 56.287 0.001 0.000 1.021 14 K CB 0.551 33.092 32.500 0.068 0.000 0.808 14 K HN 0.657 nan 8.250 nan 0.000 0.505 15 A N 0.729 123.477 122.820 -0.121 0.000 2.513 15 A HA 0.641 4.959 4.320 -0.002 0.000 0.296 15 A C -1.276 176.212 177.584 -0.159 0.000 1.052 15 A CA -0.750 51.271 52.037 -0.027 0.000 0.714 15 A CB 0.640 19.676 19.000 0.059 0.000 1.279 15 A HN 0.014 nan 8.150 nan 0.000 0.397 16 F N 0.630 120.641 119.950 0.102 0.000 2.509 16 F HA 0.542 5.068 4.527 -0.002 0.000 0.334 16 F C 0.420 176.265 175.800 0.076 0.000 1.060 16 F CA -0.338 57.721 58.000 0.098 0.000 0.997 16 F CB 1.347 40.394 39.000 0.079 0.000 1.271 16 F HN 0.523 nan 8.300 nan 0.000 0.488 17 D N 0.699 121.275 120.400 0.292 0.000 2.373 17 D HA 0.366 5.005 4.640 -0.002 0.000 0.227 17 D C 0.626 177.020 176.300 0.156 0.000 1.091 17 D CA -0.115 53.983 54.000 0.163 0.000 0.840 17 D CB 1.692 42.554 40.800 0.104 0.000 1.060 17 D HN 0.596 nan 8.370 nan 0.000 0.502 18 A N 2.921 125.809 122.820 0.114 0.000 2.070 18 A HA -0.159 4.160 4.320 -0.002 0.000 0.220 18 A C 2.044 179.663 177.584 0.058 0.000 1.159 18 A CA 1.910 53.994 52.037 0.077 0.000 0.656 18 A CB -0.298 18.737 19.000 0.059 0.000 0.800 18 A HN 0.583 nan 8.150 nan 0.000 0.453 19 S N -0.453 115.280 115.700 0.055 0.000 2.395 19 S HA 0.016 4.485 4.470 -0.002 0.000 0.225 19 S C 0.928 175.556 174.600 0.047 0.000 1.027 19 S CA 0.483 58.706 58.200 0.038 0.000 0.965 19 S CB -0.272 62.942 63.200 0.022 0.000 0.812 19 S HN 0.465 nan 8.310 nan 0.000 0.482 20 K N 2.505 122.946 120.400 0.069 0.000 2.167 20 K HA 0.221 4.540 4.320 -0.002 0.000 0.275 20 K C -0.308 176.389 176.600 0.163 0.000 1.103 20 K CA 0.006 56.349 56.287 0.094 0.000 0.963 20 K CB 0.347 32.899 32.500 0.086 0.000 1.243 20 K HN 0.207 nan 8.250 nan 0.000 0.407 21 K N 1.963 122.435 120.400 0.120 0.000 2.087 21 K HA 0.274 4.593 4.320 -0.002 0.000 0.255 21 K C 0.059 176.750 176.600 0.151 0.000 0.988 21 K CA -0.984 55.379 56.287 0.127 0.000 0.915 21 K CB 1.051 33.603 32.500 0.085 0.000 1.043 21 K HN 0.195 nan 8.250 nan 0.000 0.457 22 L N 1.496 122.812 121.223 0.155 0.000 2.380 22 L HA 0.068 4.406 4.340 -0.002 0.000 0.273 22 L C 0.888 177.794 176.870 0.059 0.000 1.138 22 L CA 0.425 55.314 54.840 0.081 0.000 0.832 22 L CB 0.665 42.691 42.059 -0.055 0.000 1.124 22 L HN 0.728 nan 8.230 nan 0.000 0.454 23 T N 1.494 116.065 114.554 0.029 0.000 2.856 23 T HA 0.192 4.540 4.350 -0.002 0.000 0.306 23 T C -1.631 173.064 174.700 -0.007 0.000 1.062 23 T CA -1.247 60.863 62.100 0.017 0.000 1.083 23 T CB 0.607 69.481 68.868 0.010 0.000 0.984 23 T HN 0.550 nan 8.240 nan 0.000 0.542 24 P HA -0.107 nan 4.420 nan 0.000 0.221 24 P C 1.287 178.569 177.300 -0.029 0.000 1.145 24 P CA 0.866 63.963 63.100 -0.005 0.000 0.795 24 P CB 0.181 31.884 31.700 0.004 0.000 0.775 25 E N 0.330 120.511 120.200 -0.031 0.000 2.046 25 E HA -0.146 4.203 4.350 -0.002 0.000 0.190 25 E C 2.127 178.689 176.600 -0.063 0.000 0.982 25 E CA 1.060 57.437 56.400 -0.039 0.000 0.800 25 E CB -0.109 29.574 29.700 -0.030 0.000 0.756 25 E HN 0.376 nan 8.360 nan 0.000 0.449 26 Q N -0.231 119.523 119.800 -0.076 0.000 2.172 26 Q HA -0.033 4.306 4.340 -0.002 0.000 0.200 26 Q C 2.041 177.930 176.000 -0.186 0.000 0.964 26 Q CA 1.068 56.802 55.803 -0.115 0.000 0.855 26 Q CB -0.037 28.639 28.738 -0.104 0.000 0.918 26 Q HN 0.178 nan 8.270 nan 0.000 0.444 27 A N 0.873 123.560 122.820 -0.222 0.000 1.969 27 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 27 A C 1.902 179.382 177.584 -0.174 0.000 1.169 27 A CA 1.580 53.415 52.037 -0.338 0.000 0.635 27 A CB -0.216 18.651 19.000 -0.222 0.000 0.810 27 A HN 0.234 nan 8.150 nan 0.000 0.445 28 E N -0.034 120.104 120.200 -0.104 0.000 2.112 28 E HA -0.095 4.254 4.350 -0.002 0.000 0.190 28 E C 2.090 178.651 176.600 -0.065 0.000 0.979 28 E CA 1.242 57.603 56.400 -0.065 0.000 0.814 28 E CB -0.280 29.395 29.700 -0.043 0.000 0.762 28 E HN 0.683 nan 8.360 nan 0.000 0.460 29 Q N -0.182 119.572 119.800 -0.077 0.000 2.224 29 Q HA -0.057 4.282 4.340 -0.002 0.000 0.203 29 Q C 2.084 178.047 176.000 -0.062 0.000 0.970 29 Q CA 0.943 56.705 55.803 -0.069 0.000 0.865 29 Q CB 0.023 28.713 28.738 -0.080 0.000 0.922 29 Q HN 0.388 nan 8.270 nan 0.000 0.445 30 I N 0.672 121.198 120.570 -0.074 0.000 2.353 30 I HA -0.246 3.923 4.170 -0.002 0.000 0.248 30 I C 1.841 177.955 176.117 -0.005 0.000 1.119 30 I CA 1.198 62.505 61.300 0.013 0.000 1.417 30 I CB -0.110 37.875 38.000 -0.025 0.000 1.078 30 I HN 0.190 nan 8.210 nan 0.000 0.421 31 K N -0.046 120.294 120.400 -0.100 0.000 2.217 31 K HA -0.061 4.258 4.320 -0.002 0.000 0.202 31 K C 1.906 178.427 176.600 -0.131 0.000 1.051 31 K CA 1.266 57.447 56.287 -0.177 0.000 0.952 31 K CB -0.095 32.327 32.500 -0.130 0.000 0.736 31 K HN 0.277 nan 8.250 nan 0.000 0.453 32 T N 1.871 116.407 114.554 -0.030 0.000 2.904 32 T HA -0.014 4.334 4.350 -0.002 0.000 0.267 32 T C 1.844 176.609 174.700 0.108 0.000 1.059 32 T CA 0.768 62.920 62.100 0.087 0.000 1.137 32 T CB -0.034 68.865 68.868 0.051 0.000 0.879 32 T HN 0.091 nan 8.240 nan 0.000 0.467 33 L N 0.300 121.539 121.223 0.027 0.000 2.109 33 L HA 0.048 4.387 4.340 -0.002 0.000 0.207 33 L C 2.322 179.160 176.870 -0.053 0.000 1.086 33 L CA 0.872 55.744 54.840 0.053 0.000 0.760 33 L CB -0.468 41.664 42.059 0.121 0.000 0.910 33 L HN 0.245 nan 8.230 nan 0.000 0.437 34 L N -0.813 120.226 121.223 -0.306 0.000 2.027 34 L HA -0.216 4.123 4.340 -0.002 0.000 0.206 34 L C 2.682 179.150 176.870 -0.670 0.000 1.074 34 L CA 1.293 55.607 54.840 -0.877 0.000 0.745 34 L CB -0.502 40.579 42.059 -1.631 0.000 0.898 34 L HN 0.341 nan 8.230 nan 0.000 0.433 35 Q N -0.193 119.389 119.800 -0.362 0.000 2.046 35 Q HA -0.206 4.133 4.340 -0.002 0.000 0.200 35 Q C 1.762 177.669 176.000 -0.155 0.000 0.975 35 Q CA 1.681 57.381 55.803 -0.172 0.000 0.836 35 Q CB -0.111 28.495 28.738 -0.221 0.000 0.896 35 Q HN 0.491 nan 8.270 nan 0.000 0.428 36 Y N 0.804 121.118 120.300 0.023 0.000 2.477 36 Y HA 0.111 4.660 4.550 -0.002 0.000 0.303 36 Y C 0.782 176.740 175.900 0.096 0.000 1.202 36 Y CA 0.048 58.188 58.100 0.066 0.000 1.282 36 Y CB 0.292 38.767 38.460 0.025 0.000 1.071 36 Y HN 0.011 nan 8.280 nan 0.000 0.510 37 S N 2.285 118.094 115.700 0.181 0.000 2.564 37 S HA 0.225 4.693 4.470 -0.002 0.000 0.278 37 S C -2.184 172.622 174.600 0.344 0.000 1.333 37 S CA -1.512 56.798 58.200 0.182 0.000 1.048 37 S CB 0.590 63.794 63.200 0.007 0.000 0.900 37 S HN 0.044 nan 8.310 nan 0.000 0.505 38 P HA 0.372 nan 4.420 nan 0.000 0.276 38 P C -1.069 176.417 177.300 0.310 0.000 1.252 38 P CA -0.460 62.790 63.100 0.249 0.000 0.802 38 P CB 1.057 32.850 31.700 0.155 0.000 1.035 39 S N -1.507 114.284 115.700 0.152 0.000 2.588 39 S HA 0.317 4.786 4.470 -0.002 0.000 0.269 39 S C -0.560 174.008 174.600 -0.054 0.000 1.157 39 S CA -0.868 57.339 58.200 0.012 0.000 0.824 39 S CB 0.800 63.843 63.200 -0.262 0.000 1.126 39 S HN 0.369 nan 8.310 nan 0.000 0.464 40 S N 2.060 117.694 115.700 -0.109 0.000 2.555 40 S HA 0.355 4.823 4.470 -0.002 0.000 0.293 40 S C 1.207 175.796 174.600 -0.019 0.000 1.248 40 S CA 0.990 59.167 58.200 -0.038 0.000 1.096 40 S CB -1.236 62.030 63.200 0.108 0.000 0.881 40 S HN 2.338 nan 8.310 nan 0.000 0.498 41 T N 2.155 116.703 114.554 -0.010 0.000 4.386 41 T HA -0.329 4.020 4.350 -0.002 0.000 0.320 41 T C 0.366 175.089 174.700 0.038 0.000 0.916 41 T CA 1.522 63.648 62.100 0.044 0.000 2.028 41 T CB -2.870 66.081 68.868 0.139 0.000 1.935 41 T HN 1.098 nan 8.240 nan 0.000 0.894 42 N N -0.310 118.382 118.700 -0.013 0.000 2.741 42 N HA -0.308 4.431 4.740 -0.002 0.000 0.250 42 N C 1.069 176.519 175.510 -0.100 0.000 1.115 42 N CA 0.967 53.992 53.050 -0.041 0.000 0.724 42 N CB -1.264 37.224 38.487 0.002 0.000 1.090 42 N HN 1.165 nan 8.380 nan 0.000 0.558 43 S N -0.205 115.416 115.700 -0.132 0.000 2.419 43 S HA -0.212 4.257 4.470 -0.002 0.000 0.235 43 S C 0.698 175.203 174.600 -0.158 0.000 1.019 43 S CA 1.462 59.597 58.200 -0.109 0.000 0.982 43 S CB -0.143 62.950 63.200 -0.178 0.000 0.789 43 S HN 0.539 nan 8.310 nan 0.000 0.490 44 Q N 1.308 120.775 119.800 -0.556 0.000 2.426 44 Q HA -0.114 4.225 4.340 -0.002 0.000 0.359 44 Q C -2.410 173.090 176.000 -0.833 0.000 1.381 44 Q CA 0.418 55.495 55.803 -1.210 0.000 1.060 44 Q CB -1.528 26.851 28.738 -0.599 0.000 1.253 44 Q HN 0.574 nan 8.270 nan 0.000 0.363 45 P HA 0.073 nan 4.420 nan 0.000 0.220 45 P C -1.036 176.103 177.300 -0.267 0.000 1.806 45 P CA 0.245 63.047 63.100 -0.496 0.000 0.976 45 P CB -0.700 30.721 31.700 -0.465 0.000 1.952 46 W N -0.367 120.870 121.300 -0.106 0.000 3.047 46 W HA 0.725 5.384 4.660 -0.002 0.000 0.341 46 W C -1.574 174.619 176.519 -0.544 0.000 1.225 46 W CA -1.396 55.766 57.345 -0.304 0.000 1.150 46 W CB 0.304 29.515 29.460 -0.415 0.000 1.470 46 W HN 0.027 nan 8.180 nan 0.000 0.578 47 H N -0.239 118.418 119.070 -0.689 0.000 2.974 47 H HA 0.663 5.218 4.556 -0.002 0.000 0.366 47 H C -1.843 172.858 175.328 -1.045 0.000 1.155 47 H CA -1.047 54.429 56.048 -0.952 0.000 1.186 47 H CB 1.559 30.561 29.762 -1.266 0.000 1.799 47 H HN 0.300 nan 8.280 nan 0.000 0.541 48 F N 3.769 123.331 119.950 -0.648 0.000 2.551 48 F HA 0.504 5.030 4.527 -0.002 0.000 0.316 48 F C -0.679 174.843 175.800 -0.463 0.000 1.089 48 F CA -0.814 56.831 58.000 -0.592 0.000 0.915 48 F CB 1.391 39.962 39.000 -0.715 0.000 1.186 48 F HN 0.267 nan 8.300 nan 0.000 0.456 49 I N 3.129 123.544 120.570 -0.258 0.000 2.382 49 I HA 0.405 4.574 4.170 -0.002 0.000 0.285 49 I C -1.068 174.871 176.117 -0.297 0.000 1.007 49 I CA -0.604 60.517 61.300 -0.300 0.000 1.142 49 I CB 1.662 39.338 38.000 -0.541 0.000 1.289 49 I HN 0.287 nan 8.210 nan 0.000 0.453 50 V N 6.362 126.147 119.914 -0.216 0.000 2.311 50 V HA 0.551 4.670 4.120 -0.002 0.000 0.275 50 V C 0.417 176.431 176.094 -0.134 0.000 1.022 50 V CA -0.613 61.581 62.300 -0.178 0.000 0.830 50 V CB 1.271 33.016 31.823 -0.130 0.000 1.012 50 V HN 0.769 nan 8.190 nan 0.000 0.452 51 A N 3.739 126.469 122.820 -0.149 0.000 2.279 51 A HA 0.597 4.916 4.320 -0.002 0.000 0.306 51 A C 0.995 178.451 177.584 -0.213 0.000 1.300 51 A CA 0.158 52.118 52.037 -0.129 0.000 0.925 51 A CB 0.605 19.552 19.000 -0.089 0.000 1.152 51 A HN 0.974 nan 8.150 nan 0.000 0.544 52 S N 1.156 116.704 115.700 -0.253 0.000 2.524 52 S HA 0.080 4.549 4.470 -0.002 0.000 0.222 52 S C 0.940 175.392 174.600 -0.247 0.000 1.040 52 S CA 0.614 58.550 58.200 -0.440 0.000 0.915 52 S CB -0.496 62.382 63.200 -0.537 0.000 0.831 52 S HN 0.979 nan 8.310 nan 0.000 0.492 53 T N 0.783 115.254 114.554 -0.138 0.000 2.913 53 T HA 0.409 4.757 4.350 -0.002 0.000 0.287 53 T C 0.693 175.354 174.700 -0.065 0.000 1.008 53 T CA -0.627 61.425 62.100 -0.081 0.000 1.067 53 T CB 1.077 69.919 68.868 -0.045 0.000 0.996 53 T HN 0.035 nan 8.240 nan 0.000 0.513 54 E N 1.151 121.322 120.200 -0.047 0.000 2.268 54 E HA -0.118 4.231 4.350 -0.002 0.000 0.195 54 E C 1.586 178.175 176.600 -0.019 0.000 0.995 54 E CA 0.933 57.313 56.400 -0.033 0.000 0.836 54 E CB -0.004 29.682 29.700 -0.023 0.000 0.763 54 E HN 0.752 nan 8.360 nan 0.000 0.491 55 E N 0.150 120.341 120.200 -0.015 0.000 2.158 55 E HA -0.027 4.321 4.350 -0.002 0.000 0.191 55 E C 1.999 178.601 176.600 0.004 0.000 0.982 55 E CA 0.968 57.363 56.400 -0.008 0.000 0.823 55 E CB -0.310 29.384 29.700 -0.010 0.000 0.766 55 E HN 0.312 nan 8.360 nan 0.000 0.468 56 G N 0.266 109.073 108.800 0.012 0.000 2.430 56 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.216 56 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.216 56 G C 1.400 176.342 174.900 0.070 0.000 1.146 56 G CA 0.275 45.410 45.100 0.060 0.000 0.793 56 G HN 0.125 nan 8.290 nan 0.000 0.537 57 K N 0.436 120.842 120.400 0.009 0.000 2.155 57 K HA 0.139 4.457 4.320 -0.002 0.000 0.203 57 K C 2.771 179.382 176.600 0.018 0.000 1.052 57 K CA 0.760 57.044 56.287 -0.006 0.000 0.948 57 K CB -0.036 32.437 32.500 -0.046 0.000 0.728 57 K HN 0.259 nan 8.250 nan 0.000 0.448 58 A N 1.213 124.043 122.820 0.017 0.000 2.014 58 A HA -0.084 4.235 4.320 -0.002 0.000 0.218 58 A C 1.936 179.535 177.584 0.025 0.000 1.163 58 A CA 0.889 52.936 52.037 0.017 0.000 0.652 58 A CB -0.160 18.842 19.000 0.004 0.000 0.808 58 A HN 0.163 nan 8.150 nan 0.000 0.449 59 R N -0.790 119.731 120.500 0.036 0.000 2.093 59 R HA -0.014 4.325 4.340 -0.002 0.000 0.224 59 R C 1.915 178.286 176.300 0.118 0.000 1.101 59 R CA 1.294 57.399 56.100 0.009 0.000 0.979 59 R CB -0.251 30.012 30.300 -0.060 0.000 0.877 59 R HN 0.393 nan 8.270 nan 0.000 0.441 60 V N 0.698 120.736 119.914 0.206 0.000 2.379 60 V HA -0.115 4.004 4.120 -0.002 0.000 0.245 60 V C 2.251 178.410 176.094 0.108 0.000 1.044 60 V CA 1.725 64.151 62.300 0.210 0.000 1.036 60 V CB -0.499 31.371 31.823 0.078 0.000 0.664 60 V HN 0.338 nan 8.190 nan 0.000 0.453 61 A N -0.431 122.431 122.820 0.069 0.000 2.178 61 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 61 A C 2.155 179.784 177.584 0.075 0.000 1.157 61 A CA 1.428 53.501 52.037 0.059 0.000 0.689 61 A CB -0.502 18.523 19.000 0.042 0.000 0.787 61 A HN 0.548 nan 8.150 nan 0.000 0.465 62 K N 0.291 120.739 120.400 0.079 0.000 2.439 62 K HA -0.069 4.250 4.320 -0.002 0.000 0.197 62 K C 2.002 178.667 176.600 0.109 0.000 1.041 62 K CA 1.121 57.452 56.287 0.073 0.000 0.970 62 K CB -0.024 32.503 32.500 0.045 0.000 0.773 62 K HN 0.687 nan 8.250 nan 0.000 0.479 63 S N -0.212 115.582 115.700 0.156 0.000 2.496 63 S HA 0.049 4.518 4.470 -0.002 0.000 0.224 63 S C 1.507 176.245 174.600 0.229 0.000 0.996 63 S CA 0.382 58.714 58.200 0.220 0.000 0.927 63 S CB 0.382 63.804 63.200 0.370 0.000 0.774 63 S HN 0.174 nan 8.310 nan 0.000 0.524 64 A N 0.274 123.209 122.820 0.191 0.000 2.713 64 A HA 0.855 5.174 4.320 -0.002 0.000 0.296 64 A C 1.479 179.143 177.584 0.133 0.000 1.255 64 A CA 0.136 52.298 52.037 0.208 0.000 0.955 64 A CB -0.425 18.681 19.000 0.177 0.000 1.149 64 A HN 0.594 nan 8.150 nan 0.000 0.538 65 A N -0.843 122.042 122.820 0.109 0.000 2.195 65 A HA 0.462 4.781 4.320 -0.002 0.000 0.210 65 A C 1.645 179.240 177.584 0.019 0.000 1.165 65 A CA 1.103 53.170 52.037 0.050 0.000 0.806 65 A CB -0.242 18.785 19.000 0.045 0.000 0.847 65 A HN 0.599 nan 8.150 nan 0.000 0.482 66 G N 0.923 109.746 108.800 0.039 0.000 3.142 66 G HA2 0.027 3.986 3.960 -0.002 0.000 0.178 66 G HA3 0.027 3.986 3.960 -0.002 0.000 0.178 66 G C 0.834 175.652 174.900 -0.137 0.000 1.941 66 G CA 0.433 45.517 45.100 -0.027 0.000 0.902 66 G HN 0.502 nan 8.290 nan 0.000 0.517 67 N N -0.140 118.398 118.700 -0.270 0.000 2.398 67 N HA 0.020 4.759 4.740 -0.002 0.000 0.188 67 N C 0.156 175.265 175.510 -0.669 0.000 1.122 67 N CA 0.245 53.030 53.050 -0.440 0.000 0.866 67 N CB 0.017 38.232 38.487 -0.454 0.000 0.970 67 N HN 0.506 nan 8.380 nan 0.000 0.462 68 Y N 1.107 121.228 120.300 -0.298 0.000 2.756 68 Y HA 0.178 4.727 4.550 -0.002 0.000 0.300 68 Y C 1.882 177.484 175.900 -0.497 0.000 1.113 68 Y CA -0.828 57.032 58.100 -0.400 0.000 1.291 68 Y CB 0.118 38.573 38.460 -0.008 0.000 1.175 68 Y HN -0.109 nan 8.280 nan 0.000 0.534 69 V N -2.668 116.930 119.914 -0.527 0.000 2.453 69 V HA -0.330 3.789 4.120 -0.002 0.000 0.252 69 V C 1.831 177.832 176.094 -0.155 0.000 1.068 69 V CA 1.711 63.839 62.300 -0.285 0.000 1.070 69 V CB -1.142 30.548 31.823 -0.223 0.000 0.664 69 V HN 0.435 nan 8.190 nan 0.000 0.461 70 F N 1.225 121.246 119.950 0.119 0.000 2.641 70 F HA 0.239 4.765 4.527 -0.002 0.000 0.298 70 F C 1.756 177.633 175.800 0.129 0.000 1.146 70 F CA 0.319 58.386 58.000 0.110 0.000 1.464 70 F CB -1.501 37.557 39.000 0.097 0.000 1.101 70 F HN 0.191 nan 8.300 nan 0.000 0.585 71 N N 0.380 119.305 118.700 0.376 0.000 2.220 71 N HA -0.023 4.716 4.740 -0.002 0.000 0.195 71 N C 1.640 177.265 175.510 0.191 0.000 1.123 71 N CA 0.348 53.582 53.050 0.307 0.000 0.874 71 N CB 0.031 38.713 38.487 0.325 0.000 0.995 71 N HN 0.441 nan 8.380 nan 0.000 0.498 72 E N 1.137 121.423 120.200 0.145 0.000 2.051 72 E HA -0.035 4.314 4.350 -0.002 0.000 0.192 72 E C 1.787 178.450 176.600 0.104 0.000 0.991 72 E CA 0.988 57.450 56.400 0.103 0.000 0.799 72 E CB 0.245 29.988 29.700 0.072 0.000 0.748 72 E HN 0.036 nan 8.360 nan 0.000 0.449 73 R N 0.468 121.044 120.500 0.126 0.000 2.120 73 R HA -0.112 4.227 4.340 -0.002 0.000 0.234 73 R C 2.107 178.509 176.300 0.170 0.000 1.123 73 R CA 1.152 57.332 56.100 0.133 0.000 0.975 73 R CB -0.134 30.251 30.300 0.142 0.000 0.866 73 R HN 0.177 nan 8.270 nan 0.000 0.446 74 K N -0.126 120.401 120.400 0.211 0.000 2.057 74 K HA -0.024 4.295 4.320 -0.002 0.000 0.206 74 K C 2.110 178.761 176.600 0.085 0.000 1.050 74 K CA 1.294 57.764 56.287 0.304 0.000 0.935 74 K CB -0.044 32.664 32.500 0.347 0.000 0.715 74 K HN 0.099 nan 8.250 nan 0.000 0.439 75 M N 0.267 119.894 119.600 0.044 0.000 2.394 75 M HA -0.094 4.385 4.480 -0.002 0.000 0.264 75 M C 1.499 177.767 176.300 -0.053 0.000 1.073 75 M CA 1.264 56.543 55.300 -0.035 0.000 1.111 75 M CB 0.044 32.637 32.600 -0.010 0.000 1.401 75 M HN 0.083 nan 8.290 nan 0.000 0.448 76 L N -1.212 120.004 121.223 -0.012 0.000 2.388 76 L HA 0.022 4.361 4.340 -0.002 0.000 0.209 76 L C 1.628 178.487 176.870 -0.019 0.000 1.061 76 L CA 0.380 55.212 54.840 -0.013 0.000 0.834 76 L CB -0.259 41.810 42.059 0.017 0.000 1.029 76 L HN 0.084 nan 8.230 nan 0.000 0.473 77 D N 1.066 121.476 120.400 0.016 0.000 2.277 77 D HA 0.048 4.687 4.640 -0.002 0.000 0.208 77 D C 1.046 177.333 176.300 -0.023 0.000 0.962 77 D CA 0.568 54.599 54.000 0.052 0.000 0.865 77 D CB 0.058 40.959 40.800 0.170 0.000 0.939 77 D HN 0.232 nan 8.370 nan 0.000 0.510 78 A N 0.511 123.176 122.820 -0.259 0.000 2.425 78 A HA 0.226 4.545 4.320 -0.002 0.000 0.249 78 A C 1.581 179.017 177.584 -0.246 0.000 1.084 78 A CA -0.030 51.691 52.037 -0.527 0.000 0.781 78 A CB 0.987 19.308 19.000 -1.132 0.000 1.019 78 A HN 0.025 nan 8.150 nan 0.000 0.490 79 S N 1.019 116.640 115.700 -0.132 0.000 2.363 79 S HA -0.130 4.339 4.470 -0.002 0.000 0.218 79 S C 0.650 175.187 174.600 -0.105 0.000 1.035 79 S CA 1.574 59.764 58.200 -0.017 0.000 1.043 79 S CB -0.491 62.803 63.200 0.157 0.000 0.986 79 S HN 0.812 nan 8.310 nan 0.000 0.423 80 H N -0.840 118.148 119.070 -0.136 0.000 2.466 80 H HA 0.624 5.179 4.556 -0.002 0.000 0.338 80 H C -1.080 174.158 175.328 -0.150 0.000 1.091 80 H CA -0.485 55.492 56.048 -0.118 0.000 1.207 80 H CB 1.678 31.392 29.762 -0.080 0.000 1.466 80 H HN 0.056 nan 8.280 nan 0.000 0.493 81 V N 4.139 124.001 119.914 -0.088 0.000 2.409 81 V HA 0.224 4.342 4.120 -0.002 0.000 0.290 81 V C -0.658 175.344 176.094 -0.155 0.000 1.017 81 V CA -0.770 61.456 62.300 -0.124 0.000 0.841 81 V CB 1.797 33.531 31.823 -0.148 0.000 1.003 81 V HN 0.530 nan 8.190 nan 0.000 0.426 82 V N 7.317 127.125 119.914 -0.176 0.000 2.398 82 V HA 0.683 4.801 4.120 -0.002 0.000 0.286 82 V C -0.269 175.633 176.094 -0.319 0.000 1.026 82 V CA -0.363 61.736 62.300 -0.335 0.000 0.868 82 V CB 1.965 33.432 31.823 -0.594 0.000 0.982 82 V HN 0.810 nan 8.190 nan 0.000 0.443 83 V N 7.145 126.846 119.914 -0.354 0.000 2.370 83 V HA 0.607 4.726 4.120 -0.002 0.000 0.279 83 V C -0.759 175.179 176.094 -0.261 0.000 1.029 83 V CA -0.337 61.804 62.300 -0.265 0.000 0.870 83 V CB 1.050 32.684 31.823 -0.315 0.000 0.984 83 V HN 0.693 nan 8.190 nan 0.000 0.451 84 F N 5.428 125.267 119.950 -0.185 0.000 2.421 84 F HA 0.588 5.114 4.527 -0.002 0.000 0.358 84 F C 0.704 176.451 175.800 -0.088 0.000 1.115 84 F CA -0.161 57.767 58.000 -0.121 0.000 1.160 84 F CB 0.641 39.547 39.000 -0.156 0.000 1.123 84 F HN 0.578 nan 8.300 nan 0.000 0.508 85 C N 2.775 122.072 119.300 -0.005 0.000 2.456 85 C HA 0.915 5.373 4.460 -0.002 0.000 0.325 85 C C 0.296 175.333 174.990 0.078 0.000 1.217 85 C CA -0.953 58.083 59.018 0.030 0.000 1.687 85 C CB 0.674 28.382 27.740 -0.055 0.000 2.270 85 C HN 0.937 nan 8.230 nan 0.000 0.499 86 A N 2.161 125.070 122.820 0.149 0.000 2.330 86 A HA 0.707 5.026 4.320 -0.002 0.000 0.329 86 A C -0.518 177.144 177.584 0.130 0.000 1.135 86 A CA -0.600 51.519 52.037 0.136 0.000 0.817 86 A CB 0.651 19.719 19.000 0.113 0.000 1.269 86 A HN 0.872 nan 8.150 nan 0.000 0.469 87 K N 0.301 120.691 120.400 -0.017 0.000 2.326 87 K HA 0.223 4.541 4.320 -0.002 0.000 0.275 87 K C 1.137 177.639 176.600 -0.163 0.000 1.018 87 K CA 0.611 56.764 56.287 -0.223 0.000 0.962 87 K CB 0.751 32.993 32.500 -0.431 0.000 0.953 87 K HN 0.853 nan 8.250 nan 0.000 0.475 88 T N -1.137 113.294 114.554 -0.205 0.000 3.014 88 T HA 0.140 4.489 4.350 -0.002 0.000 0.263 88 T C 0.533 175.175 174.700 -0.097 0.000 1.078 88 T CA 0.093 62.123 62.100 -0.117 0.000 1.135 88 T CB 0.235 69.032 68.868 -0.118 0.000 0.895 88 T HN 0.544 nan 8.240 nan 0.000 0.480 89 A N 0.546 123.279 122.820 -0.145 0.000 2.589 89 A HA 0.719 5.038 4.320 -0.002 0.000 0.296 89 A C -1.162 176.348 177.584 -0.124 0.000 1.062 89 A CA -0.985 50.998 52.037 -0.090 0.000 0.686 89 A CB 1.360 20.321 19.000 -0.065 0.000 1.282 89 A HN 0.229 nan 8.150 nan 0.000 0.404 90 M N 3.541 123.118 119.600 -0.037 0.000 2.094 90 M HA 0.298 4.777 4.480 -0.002 0.000 0.348 90 M C -0.417 175.903 176.300 0.035 0.000 1.267 90 M CA -0.868 54.428 55.300 -0.007 0.000 1.125 90 M CB -0.226 32.447 32.600 0.122 0.000 1.527 90 M HN 0.704 nan 8.290 nan 0.000 0.447 91 D N 2.289 122.705 120.400 0.027 0.000 2.348 91 D HA 0.132 4.771 4.640 -0.002 0.000 0.249 91 D C -0.355 176.017 176.300 0.121 0.000 1.110 91 D CA -0.472 53.565 54.000 0.061 0.000 0.967 91 D CB 0.837 41.663 40.800 0.042 0.000 1.139 91 D HN 0.445 nan 8.370 nan 0.000 0.466 92 D N 0.099 120.556 120.400 0.095 0.000 2.312 92 D HA -0.071 4.568 4.640 -0.002 0.000 0.211 92 D C 1.980 178.344 176.300 0.106 0.000 0.964 92 D CA 0.412 54.470 54.000 0.096 0.000 0.877 92 D CB 0.205 41.044 40.800 0.064 0.000 0.924 92 D HN 0.204 nan 8.370 nan 0.000 0.515 93 V N -0.023 119.963 119.914 0.121 0.000 2.453 93 V HA -0.140 3.979 4.120 -0.002 0.000 0.247 93 V C 2.110 178.307 176.094 0.172 0.000 1.048 93 V CA 0.920 63.293 62.300 0.122 0.000 1.049 93 V CB -0.356 31.538 31.823 0.119 0.000 0.672 93 V HN 0.414 nan 8.190 nan 0.000 0.457 94 W N -0.095 121.209 121.300 0.006 0.000 2.418 94 W HA -0.090 4.569 4.660 -0.002 0.000 0.292 94 W C 1.970 178.493 176.519 0.007 0.000 1.213 94 W CA 0.811 58.156 57.345 0.000 0.000 1.283 94 W CB 0.076 29.525 29.460 -0.018 0.000 1.119 94 W HN 0.234 nan 8.180 nan 0.000 0.542 95 L N 1.237 122.584 121.223 0.207 0.000 2.201 95 L HA -0.152 4.187 4.340 -0.002 0.000 0.212 95 L C 2.253 179.149 176.870 0.044 0.000 1.105 95 L CA 1.741 56.656 54.840 0.124 0.000 0.775 95 L CB -1.437 40.711 42.059 0.149 0.000 0.913 95 L HN -0.080 nan 8.230 nan 0.000 0.440 96 K N -0.580 119.839 120.400 0.032 0.000 2.098 96 K HA -0.037 4.282 4.320 -0.002 0.000 0.203 96 K C 2.084 178.658 176.600 -0.043 0.000 1.051 96 K CA 0.874 57.165 56.287 0.006 0.000 0.957 96 K CB -0.144 32.368 32.500 0.020 0.000 0.738 96 K HN 0.155 nan 8.250 nan 0.000 0.447 97 L N 0.276 121.435 121.223 -0.106 0.000 2.131 97 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 97 L C 1.955 178.677 176.870 -0.248 0.000 1.092 97 L CA 0.847 55.562 54.840 -0.207 0.000 0.759 97 L CB -0.081 41.760 42.059 -0.365 0.000 0.903 97 L HN 0.080 nan 8.230 nan 0.000 0.435 98 V N -1.476 118.282 119.914 -0.260 0.000 2.323 98 V HA -0.220 3.899 4.120 -0.002 0.000 0.244 98 V C 2.200 178.267 176.094 -0.044 0.000 1.041 98 V CA 1.413 63.596 62.300 -0.195 0.000 1.025 98 V CB 0.124 31.845 31.823 -0.171 0.000 0.656 98 V HN 0.238 nan 8.190 nan 0.000 0.451 99 V N 0.140 120.064 119.914 0.016 0.000 2.626 99 V HA -0.195 3.924 4.120 -0.002 0.000 0.252 99 V C 2.066 178.241 176.094 0.135 0.000 1.067 99 V CA 2.134 64.504 62.300 0.118 0.000 1.081 99 V CB -0.357 31.513 31.823 0.079 0.000 0.686 99 V HN 0.579 nan 8.190 nan 0.000 0.468 100 D N -0.864 119.564 120.400 0.046 0.000 2.194 100 D HA -0.112 4.526 4.640 -0.002 0.000 0.204 100 D C 2.062 178.383 176.300 0.034 0.000 0.964 100 D CA 0.977 55.002 54.000 0.042 0.000 0.846 100 D CB -0.023 40.779 40.800 0.003 0.000 0.962 100 D HN 0.470 nan 8.370 nan 0.000 0.490 101 Q N 0.908 120.706 119.800 -0.005 0.000 2.187 101 Q HA -0.032 4.307 4.340 -0.002 0.000 0.199 101 Q C 1.620 177.613 176.000 -0.012 0.000 0.957 101 Q CA 1.183 56.969 55.803 -0.028 0.000 0.857 101 Q CB 0.042 28.731 28.738 -0.082 0.000 0.929 101 Q HN 0.243 nan 8.270 nan 0.000 0.453 102 E N -0.399 119.813 120.200 0.020 0.000 2.208 102 E HA -0.138 4.211 4.350 -0.002 0.000 0.193 102 E C 0.955 177.502 176.600 -0.088 0.000 0.988 102 E CA 0.967 57.341 56.400 -0.044 0.000 0.828 102 E CB 0.114 29.819 29.700 0.007 0.000 0.763 102 E HN 0.414 nan 8.360 nan 0.000 0.478 103 D N 0.183 120.668 120.400 0.142 0.000 2.183 103 D HA -0.015 4.623 4.640 -0.002 0.000 0.205 103 D C 1.850 178.197 176.300 0.078 0.000 0.962 103 D CA 1.087 55.220 54.000 0.221 0.000 0.849 103 D CB 0.076 41.050 40.800 0.290 0.000 0.978 103 D HN 0.098 nan 8.370 nan 0.000 0.488 104 A N 0.282 123.128 122.820 0.044 0.000 1.972 104 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 104 A C 1.664 179.248 177.584 -0.000 0.000 1.169 104 A CA 1.496 53.544 52.037 0.019 0.000 0.635 104 A CB -0.343 18.663 19.000 0.010 0.000 0.810 104 A HN 0.164 nan 8.150 nan 0.000 0.446 105 D N -1.068 119.318 120.400 -0.023 0.000 2.349 105 D HA 0.214 4.853 4.640 -0.002 0.000 0.224 105 D C 1.241 177.505 176.300 -0.060 0.000 1.029 105 D CA 1.064 55.042 54.000 -0.036 0.000 0.879 105 D CB -0.018 40.758 40.800 -0.040 0.000 0.906 105 D HN 0.591 nan 8.370 nan 0.000 0.528 106 G N 1.671 110.430 108.800 -0.069 0.000 2.182 106 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.248 106 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.248 106 G C 0.994 175.797 174.900 -0.161 0.000 1.042 106 G CA -0.054 45.001 45.100 -0.075 0.000 0.775 106 G HN 0.317 nan 8.290 nan 0.000 0.501 107 R N -1.268 119.013 120.500 -0.365 0.000 2.275 107 R HA 0.262 4.600 4.340 -0.002 0.000 0.199 107 R C 0.184 176.106 176.300 -0.631 0.000 0.989 107 R CA 0.569 56.332 56.100 -0.561 0.000 1.016 107 R CB 0.127 29.970 30.300 -0.762 0.000 0.918 107 R HN 0.460 nan 8.270 nan 0.000 0.473 108 F N -1.487 118.472 119.950 0.014 0.000 2.507 108 F HA 0.391 4.917 4.527 -0.002 0.000 0.325 108 F C 0.882 176.689 175.800 0.011 0.000 1.116 108 F CA -0.985 57.022 58.000 0.013 0.000 0.930 108 F CB 1.669 40.676 39.000 0.012 0.000 1.146 108 F HN -0.196 nan 8.300 nan 0.000 0.447 109 A N 1.304 124.240 122.820 0.193 0.000 1.878 109 A HA 0.122 4.441 4.320 -0.002 0.000 0.213 109 A C 0.927 178.570 177.584 0.098 0.000 1.192 109 A CA 1.136 53.238 52.037 0.108 0.000 0.619 109 A CB -0.402 18.643 19.000 0.076 0.000 0.837 109 A HN 0.678 nan 8.150 nan 0.000 0.446 110 T N -3.252 111.362 114.554 0.100 0.000 2.885 110 T HA 0.525 4.874 4.350 -0.002 0.000 0.285 110 T C -2.257 172.463 174.700 0.033 0.000 1.019 110 T CA -1.788 60.345 62.100 0.055 0.000 1.010 110 T CB 1.952 70.840 68.868 0.033 0.000 1.022 110 T HN 0.016 nan 8.240 nan 0.000 0.466 111 P HA 0.016 nan 4.420 nan 0.000 0.230 111 P C 0.706 177.952 177.300 -0.091 0.000 1.158 111 P CA 0.699 63.773 63.100 -0.042 0.000 0.769 111 P CB 0.239 31.924 31.700 -0.024 0.000 0.807 112 E N 0.312 120.474 120.200 -0.063 0.000 2.158 112 E HA -0.004 4.345 4.350 -0.002 0.000 0.191 112 E C 2.213 178.752 176.600 -0.102 0.000 0.982 112 E CA 0.992 57.351 56.400 -0.069 0.000 0.823 112 E CB -0.534 29.145 29.700 -0.035 0.000 0.766 112 E HN 0.182 nan 8.360 nan 0.000 0.468 113 A N 1.263 124.025 122.820 -0.097 0.000 2.014 113 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 113 A C 2.017 179.344 177.584 -0.427 0.000 1.163 113 A CA 1.047 53.026 52.037 -0.097 0.000 0.652 113 A CB -0.222 18.830 19.000 0.085 0.000 0.808 113 A HN 0.028 nan 8.150 nan 0.000 0.449 114 K N -0.173 119.822 120.400 -0.676 0.000 2.103 114 K HA -0.016 4.303 4.320 -0.002 0.000 0.204 114 K C 2.041 178.289 176.600 -0.586 0.000 1.052 114 K CA 1.053 56.631 56.287 -1.181 0.000 0.945 114 K CB -0.223 31.858 32.500 -0.699 0.000 0.722 114 K HN 0.370 nan 8.250 nan 0.000 0.443 115 A N 0.773 123.403 122.820 -0.316 0.000 1.970 115 A HA 0.040 4.359 4.320 -0.002 0.000 0.216 115 A C 2.187 179.694 177.584 -0.128 0.000 1.170 115 A CA 1.367 53.300 52.037 -0.172 0.000 0.645 115 A CB -0.387 18.545 19.000 -0.112 0.000 0.816 115 A HN 0.410 nan 8.150 nan 0.000 0.447 116 A N -0.061 122.679 122.820 -0.134 0.000 2.014 116 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 116 A C 2.015 179.582 177.584 -0.029 0.000 1.163 116 A CA 1.477 53.474 52.037 -0.067 0.000 0.652 116 A CB -0.555 18.418 19.000 -0.045 0.000 0.808 116 A HN 0.616 nan 8.150 nan 0.000 0.449 117 N N -0.367 118.294 118.700 -0.065 0.000 2.207 117 N HA -0.157 4.582 4.740 -0.002 0.000 0.182 117 N C 1.456 177.003 175.510 0.061 0.000 1.020 117 N CA 1.523 54.600 53.050 0.045 0.000 0.858 117 N CB -0.081 38.463 38.487 0.094 0.000 0.991 117 N HN 0.502 nan 8.380 nan 0.000 0.427 118 D N 0.734 121.125 120.400 -0.014 0.000 2.178 118 D HA -0.119 4.519 4.640 -0.002 0.000 0.202 118 D C 2.059 178.396 176.300 0.062 0.000 0.974 118 D CA 1.008 55.024 54.000 0.026 0.000 0.841 118 D CB 0.093 40.878 40.800 -0.025 0.000 0.953 118 D HN 0.164 nan 8.370 nan 0.000 0.478 119 K N -0.549 119.874 120.400 0.038 0.000 2.031 119 K HA -0.044 4.275 4.320 -0.002 0.000 0.205 119 K C 2.152 178.820 176.600 0.112 0.000 1.049 119 K CA 1.277 57.594 56.287 0.050 0.000 0.939 119 K CB -0.344 32.156 32.500 -0.001 0.000 0.717 119 K HN 0.204 nan 8.250 nan 0.000 0.438 120 G N 0.907 109.781 108.800 0.124 0.000 2.422 120 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.218 120 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.218 120 G C 1.578 176.727 174.900 0.416 0.000 1.140 120 G CA 0.637 45.872 45.100 0.225 0.000 0.775 120 G HN 0.298 nan 8.290 nan 0.000 0.545 121 R N 0.266 120.958 120.500 0.321 0.000 2.073 121 R HA 0.079 4.418 4.340 -0.002 0.000 0.229 121 R C 2.418 178.917 176.300 0.332 0.000 1.120 121 R CA 1.348 57.658 56.100 0.349 0.000 0.967 121 R CB -0.193 30.252 30.300 0.242 0.000 0.862 121 R HN 0.235 nan 8.270 nan 0.000 0.436 122 K N -0.648 119.894 120.400 0.237 0.000 2.148 122 K HA -0.123 4.196 4.320 -0.002 0.000 0.204 122 K C 1.698 178.386 176.600 0.147 0.000 1.050 122 K CA 1.209 57.599 56.287 0.172 0.000 0.942 122 K CB -0.162 32.410 32.500 0.120 0.000 0.724 122 K HN 0.127 nan 8.250 nan 0.000 0.446 123 F N 0.274 120.228 119.950 0.006 0.000 2.134 123 F HA -0.148 4.377 4.527 -0.002 0.000 0.299 123 F C 1.505 177.174 175.800 -0.220 0.000 1.097 123 F CA 1.441 59.359 58.000 -0.136 0.000 1.264 123 F CB -0.197 38.682 39.000 -0.202 0.000 1.001 123 F HN -0.089 nan 8.300 nan 0.000 0.479 124 F N 0.091 120.007 119.950 -0.056 0.000 2.163 124 F HA 0.008 4.534 4.527 -0.002 0.000 0.297 124 F C 2.549 178.143 175.800 -0.344 0.000 1.094 124 F CA 1.056 58.920 58.000 -0.227 0.000 1.290 124 F CB -0.867 38.161 39.000 0.047 0.000 1.017 124 F HN 0.049 nan 8.300 nan 0.000 0.483 125 A N -0.396 122.465 122.820 0.069 0.000 1.969 125 A HA -0.154 4.164 4.320 -0.002 0.000 0.218 125 A C 1.790 179.340 177.584 -0.057 0.000 1.169 125 A CA 1.893 53.964 52.037 0.056 0.000 0.635 125 A CB -0.585 18.566 19.000 0.252 0.000 0.810 125 A HN 0.234 nan 8.150 nan 0.000 0.445 126 D N -0.967 119.362 120.400 -0.117 0.000 2.194 126 D HA -0.062 4.577 4.640 -0.002 0.000 0.204 126 D C 1.829 177.952 176.300 -0.294 0.000 0.964 126 D CA 0.776 54.680 54.000 -0.159 0.000 0.846 126 D CB -0.263 40.462 40.800 -0.125 0.000 0.962 126 D HN 0.456 nan 8.370 nan 0.000 0.490 127 M N 0.002 119.321 119.600 -0.468 0.000 2.296 127 M HA -0.157 4.322 4.480 -0.002 0.000 0.265 127 M C 1.425 177.350 176.300 -0.625 0.000 1.064 127 M CA 1.387 56.314 55.300 -0.622 0.000 1.109 127 M CB 0.079 32.154 32.600 -0.875 0.000 1.396 127 M HN 0.053 nan 8.290 nan 0.000 0.430 128 H N -1.640 117.179 119.070 -0.417 0.000 2.547 128 H HA 0.067 4.622 4.556 -0.002 0.000 0.272 128 H C 1.908 177.106 175.328 -0.216 0.000 0.971 128 H CA 0.797 56.635 56.048 -0.351 0.000 1.245 128 H CB 0.111 29.556 29.762 -0.529 0.000 1.440 128 H HN 0.392 nan 8.280 nan 0.000 0.540 129 R N 0.916 121.354 120.500 -0.103 0.000 2.090 129 R HA 0.009 4.348 4.340 -0.002 0.000 0.219 129 R C 1.749 177.924 176.300 -0.208 0.000 1.100 129 R CA 0.905 56.957 56.100 -0.079 0.000 0.991 129 R CB 0.479 30.763 30.300 -0.027 0.000 0.893 129 R HN 0.100 nan 8.270 nan 0.000 0.443 130 K N -0.586 119.643 120.400 -0.285 0.000 2.172 130 K HA 0.075 4.394 4.320 -0.002 0.000 0.203 130 K C 1.447 177.702 176.600 -0.576 0.000 1.040 130 K CA 0.936 57.008 56.287 -0.359 0.000 0.974 130 K CB 0.145 32.525 32.500 -0.200 0.000 0.857 130 K HN 0.041 nan 8.250 nan 0.000 0.464 131 D N 1.425 121.569 120.400 -0.425 0.000 2.084 131 D HA -0.095 4.544 4.640 -0.002 0.000 0.199 131 D C 1.910 178.018 176.300 -0.320 0.000 0.981 131 D CA 1.216 55.008 54.000 -0.346 0.000 0.841 131 D CB -0.220 40.402 40.800 -0.298 0.000 0.997 131 D HN 0.053 nan 8.370 nan 0.000 0.454 132 L N -0.401 120.638 121.223 -0.307 0.000 2.418 132 L HA 0.052 4.391 4.340 -0.002 0.000 0.218 132 L C 0.076 176.943 176.870 -0.004 0.000 1.125 132 L CA 0.221 54.974 54.840 -0.144 0.000 0.835 132 L CB -0.463 41.502 42.059 -0.156 0.000 0.953 132 L HN 0.218 nan 8.230 nan 0.000 0.454 133 H N 1.133 120.188 119.070 -0.026 0.000 2.713 133 H HA -0.148 4.406 4.556 -0.002 0.000 0.311 133 H C -0.101 175.250 175.328 0.037 0.000 1.175 133 H CA 1.004 57.055 56.048 0.004 0.000 1.143 133 H CB -1.440 28.319 29.762 -0.006 0.000 1.434 133 H HN 0.670 nan 8.280 nan 0.000 0.418 134 D N -0.242 120.243 120.400 0.142 0.000 2.760 134 D HA -0.005 4.634 4.640 -0.002 0.000 0.314 134 D C 1.075 177.480 176.300 0.174 0.000 1.464 134 D CA 0.226 54.317 54.000 0.153 0.000 0.797 134 D CB -0.115 40.777 40.800 0.153 0.000 1.149 134 D HN 0.309 nan 8.370 nan 0.000 0.455 135 D N 1.300 121.803 120.400 0.171 0.000 2.182 135 D HA -0.226 4.413 4.640 -0.002 0.000 0.201 135 D C 1.632 178.049 176.300 0.195 0.000 0.986 135 D CA 1.332 55.471 54.000 0.231 0.000 0.847 135 D CB -0.281 40.639 40.800 0.200 0.000 0.942 135 D HN 0.248 nan 8.370 nan 0.000 0.467 136 A N 0.883 123.773 122.820 0.117 0.000 1.969 136 A HA -0.142 4.176 4.320 -0.002 0.000 0.218 136 A C 2.174 179.802 177.584 0.073 0.000 1.169 136 A CA 1.205 53.284 52.037 0.069 0.000 0.635 136 A CB -0.229 18.800 19.000 0.049 0.000 0.810 136 A HN 0.157 nan 8.150 nan 0.000 0.445 137 E N -1.543 118.715 120.200 0.097 0.000 2.122 137 E HA -0.152 4.197 4.350 -0.002 0.000 0.190 137 E C 1.744 178.407 176.600 0.105 0.000 0.977 137 E CA 0.890 57.340 56.400 0.083 0.000 0.820 137 E CB -0.372 29.375 29.700 0.079 0.000 0.770 137 E HN 0.891 nan 8.360 nan 0.000 0.462 138 W N 1.647 122.882 121.300 -0.109 0.000 2.381 138 W HA -0.051 4.608 4.660 -0.002 0.000 0.301 138 W C 1.995 178.438 176.519 -0.127 0.000 1.205 138 W CA 1.309 58.527 57.345 -0.212 0.000 1.285 138 W CB -0.213 28.909 29.460 -0.563 0.000 1.133 138 W HN -0.088 nan 8.180 nan 0.000 0.521 139 M N 0.120 119.630 119.600 -0.150 0.000 2.319 139 M HA -0.046 4.433 4.480 -0.002 0.000 0.265 139 M C 2.209 178.440 176.300 -0.115 0.000 1.068 139 M CA 1.573 56.689 55.300 -0.307 0.000 1.118 139 M CB -0.619 31.861 32.600 -0.201 0.000 1.395 139 M HN 0.134 nan 8.290 nan 0.000 0.435 140 A N 0.254 123.075 122.820 0.002 0.000 2.016 140 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 140 A C 2.052 179.743 177.584 0.178 0.000 1.162 140 A CA 1.179 53.289 52.037 0.122 0.000 0.662 140 A CB -0.284 18.788 19.000 0.119 0.000 0.812 140 A HN 0.360 nan 8.150 nan 0.000 0.450 141 K N -0.496 119.939 120.400 0.059 0.000 2.155 141 K HA -0.095 4.224 4.320 -0.002 0.000 0.203 141 K C 2.108 178.770 176.600 0.104 0.000 1.052 141 K CA 1.169 57.494 56.287 0.064 0.000 0.948 141 K CB -0.022 32.496 32.500 0.031 0.000 0.728 141 K HN 0.360 nan 8.250 nan 0.000 0.448 142 Q N 0.172 119.979 119.800 0.012 0.000 2.119 142 Q HA -0.075 4.264 4.340 -0.002 0.000 0.201 142 Q C 2.171 178.390 176.000 0.365 0.000 0.972 142 Q CA 1.018 56.869 55.803 0.079 0.000 0.847 142 Q CB -0.279 28.350 28.738 -0.182 0.000 0.903 142 Q HN 0.134 nan 8.270 nan 0.000 0.433 143 V N -0.042 120.087 119.914 0.358 0.000 2.548 143 V HA -0.202 3.917 4.120 -0.002 0.000 0.249 143 V C 1.751 177.929 176.094 0.139 0.000 1.055 143 V CA 1.259 63.794 62.300 0.392 0.000 1.065 143 V CB -0.648 31.377 31.823 0.335 0.000 0.681 143 V HN 0.229 nan 8.190 nan 0.000 0.462 144 Y N -0.564 119.765 120.300 0.049 0.000 2.373 144 Y HA -0.060 4.489 4.550 -0.002 0.000 0.293 144 Y C 2.131 178.016 175.900 -0.025 0.000 1.129 144 Y CA 1.243 59.322 58.100 -0.034 0.000 1.226 144 Y CB 0.012 38.465 38.460 -0.011 0.000 1.000 144 Y HN 0.168 nan 8.280 nan 0.000 0.549 145 L N -0.235 121.096 121.223 0.179 0.000 2.156 145 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 145 L C 2.306 179.227 176.870 0.084 0.000 1.095 145 L CA 1.201 56.123 54.840 0.136 0.000 0.770 145 L CB -0.362 41.797 42.059 0.166 0.000 0.914 145 L HN 0.176 nan 8.230 nan 0.000 0.439 146 N N -0.296 118.445 118.700 0.068 0.000 2.188 146 N HA -0.154 4.584 4.740 -0.002 0.000 0.184 146 N C 1.728 177.197 175.510 -0.069 0.000 1.018 146 N CA 1.732 54.760 53.050 -0.037 0.000 0.858 146 N CB 0.007 38.384 38.487 -0.184 0.000 0.989 146 N HN 0.238 nan 8.380 nan 0.000 0.426 147 V N 0.611 120.333 119.914 -0.320 0.000 2.343 147 V HA -0.138 3.981 4.120 -0.002 0.000 0.247 147 V C 2.513 178.518 176.094 -0.148 0.000 1.051 147 V CA 1.919 63.899 62.300 -0.533 0.000 1.036 147 V CB -1.228 30.100 31.823 -0.824 0.000 0.654 147 V HN 0.380 nan 8.190 nan 0.000 0.451 148 G N -0.055 108.701 108.800 -0.074 0.000 2.418 148 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.217 148 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.217 148 G C 1.438 176.345 174.900 0.012 0.000 1.158 148 G CA 1.203 46.297 45.100 -0.010 0.000 0.771 148 G HN 0.580 nan 8.290 nan 0.000 0.545 149 N N -0.604 118.118 118.700 0.036 0.000 2.142 149 N HA -0.092 4.647 4.740 -0.002 0.000 0.186 149 N C 1.830 177.376 175.510 0.059 0.000 1.023 149 N CA 1.012 54.090 53.050 0.047 0.000 0.852 149 N CB -0.294 38.231 38.487 0.064 0.000 0.998 149 N HN 0.230 nan 8.380 nan 0.000 0.424 150 F N 1.039 120.948 119.950 -0.067 0.000 2.102 150 F HA -0.018 4.508 4.527 -0.001 0.000 0.298 150 F C 1.776 177.540 175.800 -0.060 0.000 1.105 150 F CA 1.247 59.215 58.000 -0.054 0.000 1.239 150 F CB -0.413 38.604 39.000 0.029 0.000 0.991 150 F HN 0.052 nan 8.300 nan 0.000 0.474 151 L N -0.421 120.766 121.223 -0.061 0.000 2.042 151 L HA -0.268 4.071 4.340 -0.002 0.000 0.210 151 L C 2.595 179.361 176.870 -0.174 0.000 1.076 151 L CA 1.145 55.900 54.840 -0.141 0.000 0.749 151 L CB -0.850 41.175 42.059 -0.056 0.000 0.893 151 L HN 0.262 nan 8.230 nan 0.000 0.432 152 L N -0.374 120.776 121.223 -0.121 0.000 2.072 152 L HA -0.084 4.255 4.340 -0.002 0.000 0.205 152 L C 2.507 179.293 176.870 -0.139 0.000 1.079 152 L CA 1.527 56.306 54.840 -0.102 0.000 0.752 152 L CB -0.736 41.289 42.059 -0.057 0.000 0.906 152 L HN 0.320 nan 8.230 nan 0.000 0.436 153 G N -0.363 108.333 108.800 -0.174 0.000 2.418 153 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.217 153 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.217 153 G C 1.562 176.298 174.900 -0.272 0.000 1.158 153 G CA 1.187 46.169 45.100 -0.196 0.000 0.771 153 G HN 0.415 nan 8.290 nan 0.000 0.545 154 V N -1.368 118.286 119.914 -0.434 0.000 2.667 154 V HA 0.272 4.391 4.120 -0.002 0.000 0.252 154 V C 2.825 178.766 176.094 -0.255 0.000 1.065 154 V CA 1.644 63.691 62.300 -0.421 0.000 1.083 154 V CB -0.660 30.780 31.823 -0.639 0.000 0.692 154 V HN 0.367 nan 8.190 nan 0.000 0.468 155 A N 0.681 123.374 122.820 -0.211 0.000 1.968 155 A HA 0.302 4.620 4.320 -0.002 0.000 0.217 155 A C 2.331 179.856 177.584 -0.099 0.000 1.169 155 A CA 1.652 53.606 52.037 -0.138 0.000 0.638 155 A CB -0.734 18.196 19.000 -0.117 0.000 0.812 155 A HN 0.939 nan 8.150 nan 0.000 0.446 156 A N -1.054 121.702 122.820 -0.107 0.000 2.169 156 A HA 0.337 4.656 4.320 -0.002 0.000 0.212 156 A C 1.813 179.352 177.584 -0.075 0.000 1.153 156 A CA 0.490 52.480 52.037 -0.077 0.000 0.756 156 A CB -0.310 18.646 19.000 -0.073 0.000 0.813 156 A HN 0.430 nan 8.150 nan 0.000 0.471 157 L N -1.630 119.532 121.223 -0.101 0.000 2.509 157 L HA 0.184 4.523 4.340 -0.002 0.000 0.222 157 L C 1.593 178.430 176.870 -0.054 0.000 1.123 157 L CA 0.770 55.557 54.840 -0.089 0.000 0.856 157 L CB 0.186 42.167 42.059 -0.130 0.000 0.985 157 L HN 0.567 nan 8.230 nan 0.000 0.456 158 G N 0.312 109.085 108.800 -0.046 0.000 2.131 158 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.223 158 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.223 158 G C -0.062 174.840 174.900 0.003 0.000 0.990 158 G CA -0.260 44.847 45.100 0.011 0.000 0.671 158 G HN 0.193 nan 8.290 nan 0.000 0.521 159 L N 0.630 121.789 121.223 -0.106 0.000 2.331 159 L HA 0.610 4.948 4.340 -0.002 0.000 0.275 159 L C -0.330 176.447 176.870 -0.156 0.000 1.022 159 L CA -1.192 53.517 54.840 -0.219 0.000 0.812 159 L CB 1.288 43.201 42.059 -0.244 0.000 1.257 159 L HN -0.045 nan 8.230 nan 0.000 0.435 160 D N 1.494 121.821 120.400 -0.121 0.000 2.175 160 D HA 0.682 5.321 4.640 -0.002 0.000 0.248 160 D C -0.486 175.863 176.300 0.082 0.000 1.047 160 D CA 0.021 53.977 54.000 -0.074 0.000 0.883 160 D CB 2.341 43.118 40.800 -0.039 0.000 1.180 160 D HN 0.633 nan 8.370 nan 0.000 0.438 161 A N 1.017 123.839 122.820 0.003 0.000 2.602 161 A HA 0.689 5.008 4.320 -0.002 0.000 0.290 161 A C -1.589 176.048 177.584 0.088 0.000 1.114 161 A CA -0.708 51.420 52.037 0.151 0.000 0.683 161 A CB 2.089 21.111 19.000 0.037 0.000 1.281 161 A HN 0.346 nan 8.150 nan 0.000 0.416 162 V N 1.156 121.177 119.914 0.179 0.000 2.752 162 V HA 0.684 4.803 4.120 -0.002 0.000 0.302 162 V C -3.023 173.129 176.094 0.096 0.000 1.133 162 V CA -1.805 60.562 62.300 0.110 0.000 0.919 162 V CB 2.618 34.531 31.823 0.149 0.000 1.026 162 V HN 0.744 nan 8.190 nan 0.000 0.429 163 P HA 0.522 nan 4.420 nan 0.000 0.290 163 P C -1.193 176.128 177.300 0.036 0.000 1.276 163 P CA -0.298 62.809 63.100 0.012 0.000 0.808 163 P CB 0.803 32.484 31.700 -0.030 0.000 0.966 164 I N 2.867 123.449 120.570 0.020 0.000 2.418 164 I HA 0.285 4.454 4.170 -0.002 0.000 0.287 164 I C 0.970 177.172 176.117 0.142 0.000 1.008 164 I CA -0.209 61.131 61.300 0.067 0.000 1.104 164 I CB 1.722 39.740 38.000 0.031 0.000 1.264 164 I HN 0.463 nan 8.210 nan 0.000 0.438 165 E N 3.338 123.664 120.200 0.210 0.000 2.511 165 E HA 0.160 4.509 4.350 -0.002 0.000 0.209 165 E C 1.185 177.893 176.600 0.179 0.000 0.986 165 E CA -0.111 56.454 56.400 0.275 0.000 0.974 165 E CB 0.853 30.666 29.700 0.189 0.000 1.030 165 E HN 0.821 nan 8.360 nan 0.000 0.490 166 G N 1.817 110.706 108.800 0.149 0.000 3.209 166 G HA2 0.348 4.306 3.960 -0.002 0.000 0.274 166 G HA3 0.348 4.306 3.960 -0.002 0.000 0.274 166 G C -0.551 174.112 174.900 -0.394 0.000 0.850 166 G CA -0.076 44.962 45.100 -0.104 0.000 1.907 166 G HN 0.119 nan 8.290 nan 0.000 0.591 167 F N -1.203 118.205 119.950 -0.904 0.000 2.693 167 F HA 0.507 5.032 4.527 -0.002 0.000 0.309 167 F C -1.383 174.136 175.800 -0.469 0.000 1.129 167 F CA -2.317 55.305 58.000 -0.631 0.000 0.948 167 F CB 1.334 40.210 39.000 -0.205 0.000 1.315 167 F HN 0.029 nan 8.300 nan 0.000 0.447 168 D N 2.095 122.346 120.400 -0.248 0.000 2.393 168 D HA 0.381 5.020 4.640 -0.002 0.000 0.232 168 D C 1.072 177.242 176.300 -0.217 0.000 1.192 168 D CA 0.491 54.395 54.000 -0.160 0.000 0.882 168 D CB 1.906 42.766 40.800 0.099 0.000 1.038 168 D HN 0.861 nan 8.370 nan 0.000 0.499 169 A N 3.899 126.430 122.820 -0.482 0.000 1.940 169 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 169 A C 2.105 179.686 177.584 -0.005 0.000 1.176 169 A CA 1.856 53.729 52.037 -0.272 0.000 0.631 169 A CB -0.245 18.577 19.000 -0.297 0.000 0.814 169 A HN 0.636 nan 8.150 nan 0.000 0.446 170 A N -0.155 122.655 122.820 -0.016 0.000 1.930 170 A HA -0.033 4.286 4.320 -0.002 0.000 0.217 170 A C 1.946 179.567 177.584 0.061 0.000 1.175 170 A CA 1.568 53.622 52.037 0.028 0.000 0.627 170 A CB -0.406 18.603 19.000 0.015 0.000 0.815 170 A HN 0.421 nan 8.150 nan 0.000 0.443 171 I N -0.360 120.255 120.570 0.076 0.000 2.353 171 I HA -0.115 4.054 4.170 -0.002 0.000 0.248 171 I C 2.304 178.504 176.117 0.138 0.000 1.119 171 I CA 0.782 62.138 61.300 0.093 0.000 1.417 171 I CB -1.104 36.956 38.000 0.099 0.000 1.078 171 I HN 0.263 nan 8.210 nan 0.000 0.421 172 L N 0.621 121.972 121.223 0.213 0.000 2.217 172 L HA -0.171 4.168 4.340 -0.002 0.000 0.211 172 L C 1.827 178.882 176.870 0.308 0.000 1.107 172 L CA 1.694 56.720 54.840 0.311 0.000 0.783 172 L CB -0.606 41.700 42.059 0.412 0.000 0.919 172 L HN 0.175 nan 8.230 nan 0.000 0.442 173 D N -0.046 120.478 120.400 0.207 0.000 2.149 173 D HA -0.069 4.570 4.640 -0.002 0.000 0.201 173 D C 2.155 178.535 176.300 0.134 0.000 0.972 173 D CA 1.264 55.365 54.000 0.168 0.000 0.835 173 D CB 0.237 41.105 40.800 0.112 0.000 0.966 173 D HN 0.306 nan 8.370 nan 0.000 0.476 174 A N 0.319 123.195 122.820 0.093 0.000 2.067 174 A HA -0.083 4.236 4.320 -0.002 0.000 0.217 174 A C 2.009 179.591 177.584 -0.003 0.000 1.156 174 A CA 1.130 53.193 52.037 0.042 0.000 0.683 174 A CB -0.214 18.803 19.000 0.028 0.000 0.808 174 A HN 0.066 nan 8.150 nan 0.000 0.455 175 E N -0.932 119.260 120.200 -0.014 0.000 2.216 175 E HA -0.000 4.348 4.350 -0.002 0.000 0.192 175 E C 0.712 177.024 176.600 -0.479 0.000 0.988 175 E CA 1.026 57.290 56.400 -0.227 0.000 0.834 175 E CB -0.260 29.298 29.700 -0.236 0.000 0.772 175 E HN 0.571 nan 8.360 nan 0.000 0.479 176 F N -1.183 118.776 119.950 0.014 0.000 2.682 176 F HA 0.372 4.898 4.527 -0.002 0.000 0.308 176 F C 1.418 177.217 175.800 -0.001 0.000 1.093 176 F CA 0.300 58.301 58.000 0.003 0.000 1.244 176 F CB 1.115 40.113 39.000 -0.003 0.000 1.052 176 F HN 0.128 nan 8.300 nan 0.000 0.573 177 G N 1.361 110.227 108.800 0.110 0.000 2.160 177 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.251 177 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.251 177 G C 0.376 175.326 174.900 0.083 0.000 1.008 177 G CA 0.160 45.304 45.100 0.073 0.000 0.724 177 G HN 0.289 nan 8.290 nan 0.000 0.514 178 L N -1.418 119.874 121.223 0.115 0.000 2.425 178 L HA 0.378 4.717 4.340 -0.002 0.000 0.225 178 L C 1.893 178.801 176.870 0.064 0.000 1.222 178 L CA 0.525 55.432 54.840 0.112 0.000 0.832 178 L CB 0.269 42.413 42.059 0.141 0.000 1.238 178 L HN 0.274 nan 8.230 nan 0.000 0.533 179 K N -0.322 120.100 120.400 0.038 0.000 4.998 179 K HA -0.284 4.035 4.320 -0.002 0.000 0.444 179 K C 1.489 178.067 176.600 -0.037 0.000 0.393 179 K CA 2.119 58.401 56.287 -0.009 0.000 1.908 179 K CB -0.891 31.615 32.500 0.010 0.000 0.757 179 K HN 0.785 nan 8.250 nan 0.000 0.588 180 E N 0.662 120.853 120.200 -0.015 0.000 2.216 180 E HA 0.022 4.370 4.350 -0.002 0.000 0.192 180 E C 1.433 178.009 176.600 -0.039 0.000 0.988 180 E CA 1.209 57.597 56.400 -0.021 0.000 0.834 180 E CB 0.090 29.789 29.700 -0.002 0.000 0.772 180 E HN 0.384 nan 8.360 nan 0.000 0.479 181 K N -0.795 119.585 120.400 -0.032 0.000 2.393 181 K HA 0.163 4.482 4.320 -0.002 0.000 0.193 181 K C 0.528 176.967 176.600 -0.268 0.000 1.026 181 K CA 0.486 56.747 56.287 -0.044 0.000 1.064 181 K CB 0.828 33.378 32.500 0.083 0.000 0.833 181 K HN 0.196 nan 8.250 nan 0.000 0.521 182 G N 1.047 109.670 108.800 -0.294 0.000 2.165 182 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.226 182 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.226 182 G C -0.618 173.845 174.900 -0.728 0.000 1.035 182 G CA -0.213 44.592 45.100 -0.493 0.000 0.744 182 G HN 0.249 nan 8.290 nan 0.000 0.501 183 Y N -0.875 119.360 120.300 -0.109 0.000 2.605 183 Y HA 0.748 5.297 4.550 -0.002 0.000 0.343 183 Y C 0.501 176.375 175.900 -0.043 0.000 1.036 183 Y CA -0.599 57.441 58.100 -0.101 0.000 1.065 183 Y CB 2.346 40.727 38.460 -0.131 0.000 1.288 183 Y HN 0.196 nan 8.280 nan 0.000 0.481 184 T N 0.171 114.826 114.554 0.168 0.000 2.952 184 T HA 0.357 4.706 4.350 -0.002 0.000 0.305 184 T C -0.950 173.839 174.700 0.148 0.000 1.064 184 T CA -1.253 60.921 62.100 0.124 0.000 1.008 184 T CB 1.258 70.177 68.868 0.086 0.000 1.078 184 T HN 0.597 nan 8.240 nan 0.000 0.459 185 S N 2.436 118.241 115.700 0.175 0.000 2.528 185 S HA 0.498 4.967 4.470 -0.002 0.000 0.277 185 S C 0.676 175.477 174.600 0.335 0.000 1.297 185 S CA -0.810 57.543 58.200 0.255 0.000 1.052 185 S CB 0.562 63.980 63.200 0.364 0.000 0.917 185 S HN 0.657 nan 8.310 nan 0.000 0.492 186 L N 2.102 123.531 121.223 0.344 0.000 2.586 186 L HA 0.359 4.697 4.340 -0.002 0.000 0.204 186 L C -0.378 176.729 176.870 0.395 0.000 1.053 186 L CA -0.015 55.025 54.840 0.333 0.000 0.856 186 L CB 0.125 42.335 42.059 0.252 0.000 1.192 186 L HN 0.506 nan 8.230 nan 0.000 0.484 187 V N -0.145 119.877 119.914 0.179 0.000 2.962 187 V HA 0.509 4.628 4.120 -0.002 0.000 0.313 187 V C -0.716 175.314 176.094 -0.108 0.000 1.099 187 V CA -0.779 61.521 62.300 0.001 0.000 0.971 187 V CB 2.765 34.380 31.823 -0.345 0.000 1.028 187 V HN -0.203 nan 8.190 nan 0.000 0.430 188 V N 2.875 122.631 119.914 -0.264 0.000 2.531 188 V HA 0.533 4.652 4.120 -0.002 0.000 0.301 188 V C -0.635 175.407 176.094 -0.087 0.000 1.034 188 V CA -0.514 61.618 62.300 -0.281 0.000 0.865 188 V CB 2.030 33.501 31.823 -0.586 0.000 0.995 188 V HN 0.633 nan 8.190 nan 0.000 0.424 189 V N 7.172 127.101 119.914 0.025 0.000 2.305 189 V HA 0.363 4.482 4.120 -0.002 0.000 0.275 189 V C -2.585 173.549 176.094 0.067 0.000 1.020 189 V CA -1.817 60.546 62.300 0.106 0.000 0.811 189 V CB 1.690 33.691 31.823 0.296 0.000 1.031 189 V HN 0.704 nan 8.190 nan 0.000 0.439 190 P HA 0.332 nan 4.420 nan 0.000 0.282 190 P C -0.735 176.452 177.300 -0.187 0.000 1.262 190 P CA -0.002 62.992 63.100 -0.178 0.000 0.773 190 P CB 1.196 32.729 31.700 -0.278 0.000 0.879 191 V N 2.951 122.741 119.914 -0.207 0.000 2.680 191 V HA 0.940 5.059 4.120 -0.002 0.000 0.309 191 V C 0.662 176.656 176.094 -0.167 0.000 1.052 191 V CA -0.123 62.121 62.300 -0.093 0.000 0.908 191 V CB 1.466 33.296 31.823 0.012 0.000 1.001 191 V HN 0.861 nan 8.190 nan 0.000 0.431 192 G N 2.366 111.158 108.800 -0.014 0.000 2.552 192 G HA2 0.312 4.271 3.960 -0.002 0.000 0.137 192 G HA3 0.312 4.271 3.960 -0.002 0.000 0.137 192 G C -1.484 173.402 174.900 -0.023 0.000 1.135 192 G CA -0.532 44.573 45.100 0.008 0.000 1.047 192 G HN 0.631 nan 8.290 nan 0.000 0.501 193 H N 0.702 119.990 119.070 0.364 0.000 2.690 193 H HA 0.434 4.989 4.556 -0.002 0.000 0.368 193 H C -0.389 175.091 175.328 0.254 0.000 1.150 193 H CA -0.358 55.846 56.048 0.259 0.000 1.174 193 H CB 1.743 31.576 29.762 0.119 0.000 1.684 193 H HN 0.788 nan 8.280 nan 0.000 0.538 194 H N 0.447 119.606 119.070 0.147 0.000 2.546 194 H HA 0.363 4.918 4.556 -0.002 0.000 0.365 194 H C -0.325 175.028 175.328 0.043 0.000 1.220 194 H CA -0.470 55.573 56.048 -0.007 0.000 1.386 194 H CB 0.881 30.623 29.762 -0.033 0.000 1.510 194 H HN 0.555 nan 8.280 nan 0.000 0.591 195 S N 0.485 116.177 115.700 -0.013 0.000 2.786 195 S HA 0.258 4.727 4.470 -0.002 0.000 0.307 195 S C 0.931 175.508 174.600 -0.037 0.000 1.121 195 S CA -0.449 57.718 58.200 -0.056 0.000 0.975 195 S CB 1.214 64.422 63.200 0.014 0.000 1.220 195 S HN 0.443 nan 8.310 nan 0.000 0.550 196 V N 0.659 120.544 119.914 -0.048 0.000 3.217 196 V HA 0.033 4.152 4.120 -0.002 0.000 0.264 196 V C 1.353 177.405 176.094 -0.071 0.000 1.135 196 V CA 1.451 63.716 62.300 -0.058 0.000 1.142 196 V CB -1.088 30.696 31.823 -0.064 0.000 0.754 196 V HN 0.854 nan 8.190 nan 0.000 0.484 197 E N -0.201 119.985 120.200 -0.024 0.000 2.489 197 E HA 0.016 4.365 4.350 -0.002 0.000 0.193 197 E C 0.515 177.129 176.600 0.024 0.000 1.057 197 E CA 0.023 56.424 56.400 0.003 0.000 0.866 197 E CB -0.030 29.702 29.700 0.054 0.000 0.916 197 E HN 0.421 nan 8.360 nan 0.000 0.500 198 D N 0.204 120.606 120.400 0.003 0.000 2.383 198 D HA -0.018 4.621 4.640 -0.002 0.000 0.245 198 D C -0.900 175.392 176.300 -0.014 0.000 1.263 198 D CA -0.096 53.922 54.000 0.029 0.000 0.936 198 D CB -0.130 40.709 40.800 0.065 0.000 1.053 198 D HN 0.054 nan 8.370 nan 0.000 0.507 199 F N 3.466 123.414 119.950 -0.003 0.000 2.833 199 F HA 0.172 4.698 4.527 -0.002 0.000 0.327 199 F C 1.229 177.011 175.800 -0.030 0.000 1.184 199 F CA -0.162 57.828 58.000 -0.015 0.000 1.328 199 F CB 0.012 39.009 39.000 -0.006 0.000 1.440 199 F HN 0.350 nan 8.300 nan 0.000 0.569 200 N N -1.194 117.555 118.700 0.083 0.000 1.893 200 N HA 0.142 4.881 4.740 -0.002 0.000 0.232 200 N C 1.433 176.835 175.510 -0.181 0.000 1.392 200 N CA 0.682 53.745 53.050 0.021 0.000 0.801 200 N CB 0.151 38.688 38.487 0.084 0.000 1.084 200 N HN 0.136 nan 8.380 nan 0.000 0.479 201 A N -0.355 122.268 122.820 -0.328 0.000 2.016 201 A HA 0.007 4.326 4.320 -0.002 0.000 0.217 201 A C 1.838 179.217 177.584 -0.342 0.000 1.162 201 A CA 1.895 53.553 52.037 -0.631 0.000 0.662 201 A CB -0.665 17.980 19.000 -0.592 0.000 0.812 201 A HN 0.395 nan 8.150 nan 0.000 0.450 202 T N -2.255 112.180 114.554 -0.198 0.000 3.051 202 T HA 0.318 4.667 4.350 -0.002 0.000 0.255 202 T C 0.445 175.100 174.700 -0.075 0.000 1.085 202 T CA -0.147 61.878 62.100 -0.125 0.000 1.109 202 T CB -0.258 68.540 68.868 -0.116 0.000 0.921 202 T HN 0.065 nan 8.240 nan 0.000 0.488 203 L N 2.999 124.190 121.223 -0.054 0.000 2.397 203 L HA 0.409 4.748 4.340 -0.002 0.000 0.271 203 L C -2.016 174.833 176.870 -0.035 0.000 1.148 203 L CA -1.785 53.047 54.840 -0.013 0.000 0.825 203 L CB -0.101 41.974 42.059 0.027 0.000 1.117 203 L HN 0.052 nan 8.230 nan 0.000 0.456 204 P HA 0.199 nan 4.420 nan 0.000 0.274 204 P C -1.105 176.188 177.300 -0.011 0.000 1.246 204 P CA -0.739 62.350 63.100 -0.019 0.000 0.795 204 P CB 0.483 32.176 31.700 -0.010 0.000 1.006 205 K N 0.669 121.063 120.400 -0.009 0.000 2.276 205 K HA 0.386 4.705 4.320 -0.002 0.000 0.283 205 K C -0.346 176.255 176.600 0.002 0.000 1.044 205 K CA -0.174 56.114 56.287 0.000 0.000 0.944 205 K CB 0.271 32.772 32.500 0.002 0.000 1.012 205 K HN 0.304 nan 8.250 nan 0.000 0.472 206 S N 3.981 119.684 115.700 0.006 0.000 2.498 206 S HA 0.538 5.007 4.470 -0.002 0.000 0.317 206 S C -1.258 173.346 174.600 0.007 0.000 1.090 206 S CA -0.885 57.318 58.200 0.005 0.000 1.089 206 S CB 0.471 63.673 63.200 0.004 0.000 0.997 206 S HN 0.537 nan 8.310 nan 0.000 0.470 207 R N 3.088 123.592 120.500 0.006 0.000 2.740 207 R HA 0.456 4.794 4.340 -0.002 0.000 0.273 207 R C -0.955 175.349 176.300 0.007 0.000 0.998 207 R CA -0.771 55.333 56.100 0.008 0.000 0.900 207 R CB 1.084 31.389 30.300 0.008 0.000 1.223 207 R HN 0.635 nan 8.270 nan 0.000 0.466 208 L N 3.578 124.805 121.223 0.008 0.000 2.467 208 L HA 0.266 4.604 4.340 -0.002 0.000 0.270 208 L C -1.381 175.493 176.870 0.007 0.000 1.205 208 L CA -1.355 53.489 54.840 0.007 0.000 0.828 208 L CB 0.157 42.221 42.059 0.008 0.000 1.101 208 L HN 0.310 nan 8.230 nan 0.000 0.479 209 P HA 0.074 nan 4.420 nan 0.000 0.274 209 P C -0.452 176.852 177.300 0.007 0.000 1.237 209 P CA -0.461 62.643 63.100 0.006 0.000 0.793 209 P CB 0.680 32.383 31.700 0.005 0.000 0.977 210 Q N 0.816 120.621 119.800 0.007 0.000 2.439 210 Q HA -0.166 4.173 4.340 -0.002 0.000 0.211 210 Q C 1.346 177.351 176.000 0.008 0.000 0.978 210 Q CA 1.504 57.312 55.803 0.008 0.000 0.897 210 Q CB -0.564 28.179 28.738 0.008 0.000 0.956 210 Q HN 0.616 nan 8.270 nan 0.000 0.483 211 N N -0.389 118.315 118.700 0.007 0.000 2.409 211 N HA -0.085 4.654 4.740 -0.002 0.000 0.179 211 N C 1.283 176.798 175.510 0.007 0.000 1.032 211 N CA 0.721 53.775 53.050 0.007 0.000 0.898 211 N CB 0.100 38.590 38.487 0.006 0.000 0.971 211 N HN 0.106 nan 8.380 nan 0.000 0.441 212 I N 0.678 121.253 120.570 0.008 0.000 2.556 212 I HA -0.036 4.133 4.170 -0.002 0.000 0.251 212 I C 1.867 177.990 176.117 0.009 0.000 1.105 212 I CA 1.334 62.639 61.300 0.008 0.000 1.436 212 I CB -1.301 36.703 38.000 0.007 0.000 1.139 212 I HN 0.382 nan 8.210 nan 0.000 0.438 213 T N -1.495 113.065 114.554 0.010 0.000 3.107 213 T HA 0.265 4.614 4.350 -0.002 0.000 0.249 213 T C 0.418 175.125 174.700 0.013 0.000 1.096 213 T CA 0.133 62.240 62.100 0.012 0.000 1.012 213 T CB -0.066 68.809 68.868 0.012 0.000 0.977 213 T HN 0.067 nan 8.240 nan 0.000 0.527 214 L N 0.804 122.034 121.223 0.012 0.000 2.422 214 L HA 0.643 4.982 4.340 -0.002 0.000 0.264 214 L C -1.407 175.470 176.870 0.012 0.000 0.984 214 L CA -0.403 54.444 54.840 0.012 0.000 0.819 214 L CB 2.549 44.615 42.059 0.012 0.000 1.330 214 L HN 0.031 nan 8.230 nan 0.000 0.410 215 T N 1.910 116.472 114.554 0.013 0.000 2.881 215 T HA 0.437 4.785 4.350 -0.002 0.000 0.290 215 T C -1.258 173.450 174.700 0.013 0.000 1.000 215 T CA -0.664 61.443 62.100 0.012 0.000 0.978 215 T CB 1.710 70.585 68.868 0.012 0.000 0.997 215 T HN 0.483 nan 8.240 nan 0.000 0.443 216 E N 1.908 122.115 120.200 0.012 0.000 2.151 216 E HA 0.611 4.959 4.350 -0.002 0.000 0.275 216 E C -0.158 176.449 176.600 0.011 0.000 0.936 216 E CA -0.866 55.541 56.400 0.012 0.000 0.777 216 E CB 1.780 31.487 29.700 0.010 0.000 1.108 216 E HN 0.489 nan 8.360 nan 0.000 0.401 217 V N 0.000 119.921 119.914 0.012 0.000 2.409 217 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 217 V CA 0.000 62.307 62.300 0.012 0.000 1.235 217 V CB 0.000 31.831 31.823 0.013 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556