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 3o91_1_C DATA FIRST_RESID 2 DATA SEQUENCE TKALISIDYT EDFVADSGKL TAGAPAQAIS DAISKVTRLA FERGDYIFFT DATA SEQUENCE IDAHEXNDCF HPESKLFPPH NLIGTSGRNL YGDLGIFYQE HGSDSRVFWM DATA SEQUENCE DKRHYSAFSG TDLDIRLRER RVSTVILTGV LTDIXVLHTA IDAYNLGYDI DATA SEQUENCE EIVKPAVASI WPENHQFALG HFKNTLGAKL VDENLNELF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.767 174.700 0.111 0.000 1.109 2 T CA 0.000 62.123 62.100 0.039 0.000 1.349 2 T CB 0.000 68.871 68.868 0.006 0.000 0.612 3 K N 1.864 122.319 120.400 0.092 0.000 2.354 3 K HA 0.946 5.266 4.320 0.001 0.000 0.238 3 K C -0.648 176.079 176.600 0.212 0.000 1.068 3 K CA -1.192 55.175 56.287 0.134 0.000 0.925 3 K CB 1.830 34.373 32.500 0.072 0.000 1.286 3 K HN 0.748 nan 8.250 nan 0.000 0.500 4 A N 1.223 124.156 122.820 0.188 0.000 2.356 4 A HA 0.514 4.834 4.320 0.001 0.000 0.310 4 A C -1.473 176.182 177.584 0.117 0.000 1.075 4 A CA -0.641 51.545 52.037 0.249 0.000 0.746 4 A CB 0.668 19.829 19.000 0.268 0.000 1.221 4 A HN 0.630 nan 8.150 nan 0.000 0.443 5 L N 3.900 125.195 121.223 0.121 0.000 2.295 5 L HA 0.595 4.935 4.340 0.001 0.000 0.285 5 L C -1.073 175.793 176.870 -0.007 0.000 1.035 5 L CA -0.707 54.138 54.840 0.008 0.000 0.806 5 L CB 0.742 42.774 42.059 -0.045 0.000 1.214 5 L HN 0.545 nan 8.230 nan 0.000 0.426 6 I N 3.928 124.444 120.570 -0.089 0.000 2.339 6 I HA 0.250 4.421 4.170 0.001 0.000 0.290 6 I C 0.067 176.076 176.117 -0.180 0.000 0.994 6 I CA -0.205 61.015 61.300 -0.132 0.000 1.191 6 I CB 1.237 39.121 38.000 -0.193 0.000 1.343 6 I HN 0.514 nan 8.210 nan 0.000 0.458 7 S N 7.662 123.217 115.700 -0.241 0.000 2.474 7 S HA 0.598 5.069 4.470 0.001 0.000 0.320 7 S C -0.383 174.152 174.600 -0.110 0.000 1.067 7 S CA -0.509 57.559 58.200 -0.220 0.000 1.127 7 S CB -0.072 62.872 63.200 -0.426 0.000 0.971 7 S HN 0.403 nan 8.310 nan 0.000 0.472 8 I N 4.373 124.890 120.570 -0.088 0.000 2.307 8 I HA 0.288 4.459 4.170 0.001 0.000 0.289 8 I C -0.039 176.010 176.117 -0.114 0.000 1.021 8 I CA -0.400 60.837 61.300 -0.105 0.000 1.224 8 I CB 0.900 38.835 38.000 -0.107 0.000 1.376 8 I HN 0.569 nan 8.210 nan 0.000 0.470 9 D N 3.768 124.078 120.400 -0.150 0.000 2.811 9 D HA -0.290 4.351 4.640 0.001 0.000 0.231 9 D C -0.122 176.101 176.300 -0.128 0.000 1.157 9 D CA 1.050 54.891 54.000 -0.266 0.000 0.716 9 D CB -1.109 39.225 40.800 -0.775 0.000 1.077 9 D HN 0.514 nan 8.370 nan 0.000 0.428 10 Y N 1.273 121.542 120.300 -0.051 0.000 2.724 10 Y HA 0.231 4.781 4.550 0.001 0.000 0.354 10 Y C 0.969 176.960 175.900 0.152 0.000 1.270 10 Y CA 0.278 58.405 58.100 0.044 0.000 1.902 10 Y CB -0.235 38.270 38.460 0.076 0.000 1.981 10 Y HN 0.023 nan 8.280 nan 0.000 0.428 11 T N -2.428 112.160 114.554 0.057 0.000 2.927 11 T HA 0.275 4.626 4.350 0.001 0.000 0.286 11 T C 1.039 175.794 174.700 0.091 0.000 1.040 11 T CA -0.842 61.343 62.100 0.142 0.000 1.010 11 T CB 1.465 70.477 68.868 0.240 0.000 1.177 11 T HN 0.285 nan 8.240 nan 0.000 0.546 12 E N 0.622 120.900 120.200 0.130 0.000 2.070 12 E HA -0.189 4.162 4.350 0.001 0.000 0.197 12 E C 1.492 178.105 176.600 0.020 0.000 1.004 12 E CA 1.600 58.069 56.400 0.116 0.000 0.805 12 E CB -0.275 29.490 29.700 0.107 0.000 0.744 12 E HN 0.644 nan 8.360 nan 0.000 0.451 13 D N -0.572 119.829 120.400 0.001 0.000 2.218 13 D HA -0.106 4.535 4.640 0.001 0.000 0.204 13 D C 1.532 177.659 176.300 -0.288 0.000 0.976 13 D CA 0.712 54.628 54.000 -0.140 0.000 0.853 13 D CB -0.166 40.528 40.800 -0.178 0.000 0.939 13 D HN 0.155 nan 8.370 nan 0.000 0.481 14 F N -0.795 119.089 119.950 -0.110 0.000 2.619 14 F HA 0.038 4.566 4.527 0.001 0.000 0.293 14 F C 2.070 177.706 175.800 -0.274 0.000 1.119 14 F CA 0.151 58.047 58.000 -0.174 0.000 1.445 14 F CB 0.469 39.378 39.000 -0.150 0.000 1.119 14 F HN -0.172 nan 8.300 nan 0.000 0.573 15 V N -1.491 118.294 119.914 -0.215 0.000 2.996 15 V HA 0.377 4.498 4.120 0.001 0.000 0.235 15 V C 1.177 176.991 176.094 -0.467 0.000 1.205 15 V CA 0.208 62.200 62.300 -0.514 0.000 1.225 15 V CB -0.777 30.383 31.823 -1.106 0.000 0.995 15 V HN 0.030 nan 8.190 nan 0.000 0.484 16 A N 0.778 123.439 122.820 -0.265 0.000 2.425 16 A HA 0.112 4.433 4.320 0.001 0.000 0.242 16 A C 1.193 178.747 177.584 -0.050 0.000 1.077 16 A CA 0.242 52.261 52.037 -0.031 0.000 0.781 16 A CB -0.114 18.972 19.000 0.144 0.000 1.020 16 A HN 0.425 nan 8.150 nan 0.000 0.494 17 D N 0.774 121.172 120.400 -0.004 0.000 2.149 17 D HA -0.132 4.509 4.640 0.001 0.000 0.198 17 D C 1.859 178.146 176.300 -0.023 0.000 0.990 17 D CA 2.133 56.121 54.000 -0.019 0.000 0.839 17 D CB -0.098 40.704 40.800 0.004 0.000 0.948 17 D HN 0.650 nan 8.370 nan 0.000 0.460 18 S N -0.101 115.595 115.700 -0.008 0.000 2.660 18 S HA 0.266 4.737 4.470 0.001 0.000 0.227 18 S C 0.989 175.573 174.600 -0.026 0.000 0.948 18 S CA -0.473 57.719 58.200 -0.013 0.000 0.948 18 S CB 0.221 63.420 63.200 -0.000 0.000 0.779 18 S HN 0.114 nan 8.310 nan 0.000 0.487 19 G N 1.231 110.004 108.800 -0.045 0.000 2.441 19 G HA2 0.260 4.221 3.960 0.001 0.000 0.243 19 G HA3 0.260 4.221 3.960 0.001 0.000 0.243 19 G C 0.454 175.296 174.900 -0.097 0.000 1.281 19 G CA -0.700 44.355 45.100 -0.074 0.000 0.854 19 G HN 0.386 nan 8.290 nan 0.000 0.560 20 K N 0.393 120.730 120.400 -0.104 0.000 2.147 20 K HA -0.038 4.282 4.320 0.001 0.000 0.205 20 K C 0.831 177.348 176.600 -0.139 0.000 1.049 20 K CA 0.672 56.905 56.287 -0.091 0.000 0.936 20 K CB 0.014 32.483 32.500 -0.053 0.000 0.722 20 K HN 0.264 nan 8.250 nan 0.000 0.446 21 L N 1.045 122.105 121.223 -0.270 0.000 2.861 21 L HA 0.157 4.498 4.340 0.001 0.000 0.290 21 L C -0.559 176.118 176.870 -0.322 0.000 1.346 21 L CA -0.055 54.578 54.840 -0.346 0.000 0.779 21 L CB 1.028 42.707 42.059 -0.633 0.000 1.143 21 L HN -0.198 nan 8.230 nan 0.000 0.548 22 T N -0.414 114.016 114.554 -0.206 0.000 2.919 22 T HA 0.417 4.768 4.350 0.001 0.000 0.302 22 T C 1.332 175.937 174.700 -0.159 0.000 1.031 22 T CA 0.491 62.491 62.100 -0.166 0.000 1.127 22 T CB 1.337 70.122 68.868 -0.138 0.000 0.952 22 T HN 0.502 nan 8.240 nan 0.000 0.540 23 A N 3.701 126.432 122.820 -0.148 0.000 2.178 23 A HA 0.541 4.862 4.320 0.001 0.000 0.211 23 A C 1.570 179.042 177.584 -0.187 0.000 1.157 23 A CA 0.903 52.825 52.037 -0.193 0.000 0.780 23 A CB -1.161 17.744 19.000 -0.158 0.000 0.828 23 A HN 1.715 nan 8.150 nan 0.000 0.476 24 G N -0.910 107.792 108.800 -0.163 0.000 2.527 24 G HA2 -0.025 3.935 3.960 0.001 0.000 0.268 24 G HA3 -0.025 3.935 3.960 0.001 0.000 0.268 24 G C 1.351 176.176 174.900 -0.125 0.000 1.175 24 G CA 1.088 46.107 45.100 -0.135 0.000 0.962 24 G HN 1.421 nan 8.290 nan 0.000 0.560 25 A N 0.896 123.660 122.820 -0.093 0.000 1.892 25 A HA 0.025 4.346 4.320 0.001 0.000 0.218 25 A C 0.991 178.533 177.584 -0.069 0.000 1.188 25 A CA 3.719 55.716 52.037 -0.067 0.000 0.631 25 A CB -1.618 17.353 19.000 -0.048 0.000 0.822 25 A HN 0.725 nan 8.150 nan 0.000 0.447 26 P HA -0.099 nan 4.420 nan 0.000 0.218 26 P C 1.520 178.777 177.300 -0.072 0.000 1.149 26 P CA 1.861 64.904 63.100 -0.095 0.000 0.817 26 P CB -0.164 31.453 31.700 -0.138 0.000 0.785 27 A N 0.198 122.970 122.820 -0.080 0.000 1.897 27 A HA -0.171 4.149 4.320 0.001 0.000 0.215 27 A C 2.356 179.938 177.584 -0.004 0.000 1.181 27 A CA 1.268 53.287 52.037 -0.030 0.000 0.620 27 A CB -1.269 17.664 19.000 -0.111 0.000 0.821 27 A HN 0.159 nan 8.150 nan 0.000 0.443 28 Q N -0.516 119.221 119.800 -0.106 0.000 2.170 28 Q HA -0.051 4.289 4.340 0.001 0.000 0.203 28 Q C 2.216 178.262 176.000 0.076 0.000 0.976 28 Q CA 1.225 56.986 55.803 -0.069 0.000 0.858 28 Q CB -0.364 28.332 28.738 -0.069 0.000 0.907 28 Q HN 0.680 nan 8.270 nan 0.000 0.433 29 A N 1.157 124.001 122.820 0.039 0.000 2.067 29 A HA -0.100 4.221 4.320 0.001 0.000 0.219 29 A C 1.925 179.540 177.584 0.052 0.000 1.158 29 A CA 0.915 52.977 52.037 0.041 0.000 0.661 29 A CB -0.627 18.376 19.000 0.005 0.000 0.801 29 A HN 0.562 nan 8.150 nan 0.000 0.452 30 I N -4.213 116.398 120.570 0.068 0.000 3.883 30 I HA 0.190 4.361 4.170 0.001 0.000 0.326 30 I C 1.755 177.874 176.117 0.003 0.000 1.283 30 I CA 0.761 62.074 61.300 0.021 0.000 1.161 30 I CB 0.071 38.059 38.000 -0.020 0.000 1.012 30 I HN 0.076 nan 8.210 nan 0.000 0.421 31 S N 1.943 117.731 115.700 0.148 0.000 2.370 31 S HA -0.223 4.248 4.470 0.001 0.000 0.226 31 S C 1.638 176.294 174.600 0.093 0.000 1.033 31 S CA 2.356 60.690 58.200 0.223 0.000 1.011 31 S CB -0.329 63.135 63.200 0.441 0.000 0.852 31 S HN 0.597 nan 8.310 nan 0.000 0.457 32 D N 1.155 121.601 120.400 0.076 0.000 2.097 32 D HA 0.011 4.651 4.640 0.001 0.000 0.197 32 D C 2.259 178.562 176.300 0.005 0.000 0.984 32 D CA 1.372 55.399 54.000 0.045 0.000 0.826 32 D CB -0.729 40.098 40.800 0.045 0.000 0.973 32 D HN 0.482 nan 8.370 nan 0.000 0.460 33 A N 0.859 123.670 122.820 -0.015 0.000 1.898 33 A HA -0.110 4.211 4.320 0.001 0.000 0.216 33 A C 2.324 179.859 177.584 -0.082 0.000 1.181 33 A CA 0.803 52.817 52.037 -0.038 0.000 0.620 33 A CB -0.750 18.232 19.000 -0.031 0.000 0.819 33 A HN 0.260 nan 8.150 nan 0.000 0.442 34 I N -0.928 119.556 120.570 -0.143 0.000 2.315 34 I HA -0.184 3.986 4.170 0.001 0.000 0.248 34 I C 2.651 178.669 176.117 -0.164 0.000 1.117 34 I CA 1.613 62.781 61.300 -0.221 0.000 1.404 34 I CB -0.006 37.709 38.000 -0.474 0.000 1.071 34 I HN 0.367 nan 8.210 nan 0.000 0.419 35 S N 0.450 116.092 115.700 -0.097 0.000 2.371 35 S HA -0.231 4.239 4.470 0.001 0.000 0.224 35 S C 2.157 176.717 174.600 -0.067 0.000 1.029 35 S CA 1.509 59.681 58.200 -0.047 0.000 0.978 35 S CB -0.234 62.989 63.200 0.038 0.000 0.833 35 S HN 0.405 nan 8.310 nan 0.000 0.466 36 K N 0.378 120.753 120.400 -0.043 0.000 2.026 36 K HA -0.055 4.266 4.320 0.001 0.000 0.208 36 K C 2.021 178.587 176.600 -0.057 0.000 1.048 36 K CA 1.598 57.867 56.287 -0.030 0.000 0.929 36 K CB -0.517 31.975 32.500 -0.012 0.000 0.713 36 K HN 0.299 nan 8.250 nan 0.000 0.439 37 V N 0.897 120.763 119.914 -0.080 0.000 2.548 37 V HA -0.181 3.940 4.120 0.001 0.000 0.249 37 V C 1.726 177.742 176.094 -0.130 0.000 1.055 37 V CA 2.268 64.516 62.300 -0.087 0.000 1.065 37 V CB -0.256 31.516 31.823 -0.084 0.000 0.681 37 V HN 0.499 nan 8.190 nan 0.000 0.462 38 T N -0.067 114.365 114.554 -0.204 0.000 2.737 38 T HA -0.157 4.194 4.350 0.001 0.000 0.265 38 T C 1.977 176.428 174.700 -0.415 0.000 1.038 38 T CA 1.617 63.508 62.100 -0.348 0.000 1.144 38 T CB -0.239 68.341 68.868 -0.480 0.000 0.866 38 T HN 0.461 nan 8.240 nan 0.000 0.434 39 R N 0.317 120.614 120.500 -0.338 0.000 2.091 39 R HA -0.032 4.308 4.340 0.001 0.000 0.238 39 R C 2.414 178.737 176.300 0.039 0.000 1.136 39 R CA 1.103 57.139 56.100 -0.106 0.000 0.959 39 R CB -0.633 29.690 30.300 0.038 0.000 0.856 39 R HN 0.226 nan 8.270 nan 0.000 0.437 40 L N 0.752 121.970 121.223 -0.009 0.000 2.017 40 L HA -0.109 4.232 4.340 0.001 0.000 0.208 40 L C 2.281 179.150 176.870 -0.000 0.000 1.073 40 L CA 1.997 56.840 54.840 0.005 0.000 0.745 40 L CB -0.654 41.398 42.059 -0.012 0.000 0.894 40 L HN 0.142 nan 8.230 nan 0.000 0.432 41 A N -0.927 121.882 122.820 -0.019 0.000 1.883 41 A HA -0.292 4.029 4.320 0.001 0.000 0.217 41 A C 2.294 179.889 177.584 0.018 0.000 1.186 41 A CA 2.012 54.041 52.037 -0.014 0.000 0.624 41 A CB -1.259 17.723 19.000 -0.030 0.000 0.822 41 A HN 0.556 nan 8.150 nan 0.000 0.444 42 F N 0.966 120.870 119.950 -0.077 0.000 2.134 42 F HA -0.135 4.392 4.527 0.001 0.000 0.299 42 F C 2.269 178.037 175.800 -0.054 0.000 1.097 42 F CA 1.988 59.973 58.000 -0.025 0.000 1.264 42 F CB -0.061 39.018 39.000 0.131 0.000 1.001 42 F HN 0.257 nan 8.300 nan 0.000 0.479 43 E N 0.268 120.459 120.200 -0.015 0.000 2.153 43 E HA -0.181 4.170 4.350 0.001 0.000 0.194 43 E C 2.192 178.699 176.600 -0.156 0.000 0.988 43 E CA 0.970 57.312 56.400 -0.097 0.000 0.811 43 E CB -0.355 29.356 29.700 0.018 0.000 0.746 43 E HN 0.519 nan 8.360 nan 0.000 0.466 44 R N -0.577 119.848 120.500 -0.125 0.000 2.307 44 R HA 0.028 4.369 4.340 0.001 0.000 0.199 44 R C 1.223 177.420 176.300 -0.171 0.000 1.000 44 R CA 0.624 56.654 56.100 -0.117 0.000 1.023 44 R CB 0.323 30.581 30.300 -0.071 0.000 0.908 44 R HN 0.258 nan 8.270 nan 0.000 0.473 45 G N 1.073 109.711 108.800 -0.271 0.000 2.163 45 G HA2 -0.181 3.779 3.960 0.001 0.000 0.213 45 G HA3 -0.181 3.779 3.960 0.001 0.000 0.213 45 G C -0.445 174.225 174.900 -0.383 0.000 0.991 45 G CA -0.285 44.609 45.100 -0.343 0.000 0.653 45 G HN 0.227 nan 8.290 nan 0.000 0.518 46 D N -0.099 120.143 120.400 -0.264 0.000 2.357 46 D HA 0.445 5.086 4.640 0.001 0.000 0.242 46 D C 0.567 176.748 176.300 -0.197 0.000 1.153 46 D CA 0.212 54.091 54.000 -0.202 0.000 0.918 46 D CB 0.330 41.108 40.800 -0.037 0.000 1.181 46 D HN 0.285 nan 8.370 nan 0.000 0.435 47 Y N 0.233 120.617 120.300 0.140 0.000 2.309 47 Y HA 0.265 4.816 4.550 0.001 0.000 0.327 47 Y C 0.474 176.472 175.900 0.164 0.000 1.172 47 Y CA -0.556 57.653 58.100 0.182 0.000 1.280 47 Y CB 0.801 39.426 38.460 0.276 0.000 1.234 47 Y HN 0.013 nan 8.280 nan 0.000 0.512 48 I N 4.207 124.920 120.570 0.238 0.000 2.389 48 I HA 0.243 4.414 4.170 0.001 0.000 0.288 48 I C -1.131 174.960 176.117 -0.043 0.000 0.999 48 I CA -1.161 60.200 61.300 0.102 0.000 1.129 48 I CB 0.690 38.771 38.000 0.136 0.000 1.288 48 I HN 0.459 nan 8.210 nan 0.000 0.444 49 F N 5.780 125.712 119.950 -0.031 0.000 2.403 49 F HA 0.442 4.969 4.527 0.001 0.000 0.355 49 F C -0.065 175.600 175.800 -0.225 0.000 1.119 49 F CA -0.549 57.438 58.000 -0.020 0.000 1.007 49 F CB 1.107 40.026 39.000 -0.135 0.000 1.194 49 F HN 0.188 nan 8.300 nan 0.000 0.443 50 F N 1.849 121.877 119.950 0.130 0.000 2.413 50 F HA 0.300 4.827 4.527 0.001 0.000 0.359 50 F C 0.755 176.361 175.800 -0.323 0.000 1.122 50 F CA -0.638 57.284 58.000 -0.130 0.000 1.160 50 F CB 0.820 39.683 39.000 -0.227 0.000 1.146 50 F HN 0.334 nan 8.300 nan 0.000 0.514 51 T N 3.303 117.762 114.554 -0.159 0.000 2.821 51 T HA 0.643 4.994 4.350 0.001 0.000 0.307 51 T C -0.558 173.990 174.700 -0.253 0.000 1.034 51 T CA -0.722 61.248 62.100 -0.216 0.000 0.953 51 T CB 0.282 69.038 68.868 -0.186 0.000 0.968 51 T HN 0.225 nan 8.240 nan 0.000 0.462 52 I N 2.225 122.590 120.570 -0.342 0.000 2.436 52 I HA 0.351 4.521 4.170 0.001 0.000 0.289 52 I C -0.073 175.970 176.117 -0.123 0.000 1.010 52 I CA -0.928 60.207 61.300 -0.275 0.000 1.098 52 I CB 1.519 39.215 38.000 -0.506 0.000 1.266 52 I HN 0.591 nan 8.210 nan 0.000 0.434 53 D N 5.079 125.454 120.400 -0.041 0.000 2.586 53 D HA 0.195 4.836 4.640 0.001 0.000 0.234 53 D C 0.226 176.448 176.300 -0.131 0.000 1.132 53 D CA 0.765 54.711 54.000 -0.091 0.000 0.860 53 D CB 0.722 41.609 40.800 0.144 0.000 1.159 53 D HN 0.664 nan 8.370 nan 0.000 0.490 54 A N 4.807 127.463 122.820 -0.274 0.000 2.709 54 A HA 0.272 4.593 4.320 0.001 0.000 0.332 54 A C -0.612 176.850 177.584 -0.204 0.000 1.241 54 A CA -0.720 51.236 52.037 -0.134 0.000 0.782 54 A CB 0.363 19.360 19.000 -0.005 0.000 1.109 54 A HN 0.515 nan 8.150 nan 0.000 0.472 55 H N 0.613 119.670 119.070 -0.023 0.000 2.496 55 H HA 0.539 5.096 4.556 0.001 0.000 0.342 55 H C -0.132 175.181 175.328 -0.026 0.000 1.170 55 H CA -0.019 55.992 56.048 -0.062 0.000 1.274 55 H CB 1.406 31.023 29.762 -0.242 0.000 1.538 55 H HN 0.718 nan 8.280 nan 0.000 0.542 59 D N 0.768 121.212 120.400 0.073 0.000 2.456 59 D HA 0.289 4.930 4.640 0.001 0.000 0.219 59 D C 1.116 177.479 176.300 0.105 0.000 1.126 59 D CA -0.322 53.755 54.000 0.129 0.000 0.890 59 D CB 0.736 41.653 40.800 0.196 0.000 1.025 59 D HN 0.469 nan 8.370 nan 0.000 0.511 60 C N 3.626 122.948 119.300 0.038 0.000 2.432 60 C HA -0.028 4.433 4.460 0.001 0.000 0.280 60 C C 2.077 176.979 174.990 -0.148 0.000 1.353 60 C CA 0.250 59.202 59.018 -0.110 0.000 1.766 60 C CB -1.195 26.387 27.740 -0.263 0.000 1.924 60 C HN 0.626 nan 8.230 nan 0.000 0.509 61 F N -0.909 119.092 119.950 0.086 0.000 2.780 61 F HA 0.208 4.736 4.527 0.001 0.000 0.299 61 F C 1.332 177.203 175.800 0.119 0.000 1.146 61 F CA 0.443 58.491 58.000 0.080 0.000 1.428 61 F CB -0.503 38.527 39.000 0.050 0.000 1.115 61 F HN 0.267 nan 8.300 nan 0.000 0.583 62 H N 3.086 122.275 119.070 0.197 0.000 2.668 62 H HA 0.161 4.718 4.556 0.001 0.000 0.303 62 H C -1.604 173.797 175.328 0.122 0.000 1.074 62 H CA -2.781 53.367 56.048 0.167 0.000 1.406 62 H CB 1.315 31.168 29.762 0.152 0.000 1.442 62 H HN -0.083 nan 8.280 nan 0.000 0.482 63 P HA -0.127 nan 4.420 nan 0.000 0.222 63 P C 1.149 178.575 177.300 0.210 0.000 1.147 63 P CA 0.829 64.086 63.100 0.262 0.000 0.790 63 P CB 0.454 32.287 31.700 0.221 0.000 0.780 64 E N 0.762 121.084 120.200 0.205 0.000 2.274 64 E HA -0.109 4.242 4.350 0.001 0.000 0.194 64 E C 1.959 178.561 176.600 0.004 0.000 0.996 64 E CA 1.064 57.489 56.400 0.041 0.000 0.840 64 E CB -0.046 29.498 29.700 -0.260 0.000 0.772 64 E HN 0.268 nan 8.360 nan 0.000 0.491 65 S N 0.399 116.066 115.700 -0.055 0.000 2.399 65 S HA -0.142 4.329 4.470 0.001 0.000 0.231 65 S C 1.738 176.339 174.600 0.001 0.000 1.022 65 S CA 0.988 59.167 58.200 -0.035 0.000 0.983 65 S CB -0.109 63.084 63.200 -0.011 0.000 0.803 65 S HN 0.068 nan 8.310 nan 0.000 0.480 66 K N 0.755 121.160 120.400 0.008 0.000 2.365 66 K HA 0.377 4.697 4.320 0.001 0.000 0.197 66 K C 1.641 178.204 176.600 -0.062 0.000 1.042 66 K CA 0.447 56.724 56.287 -0.017 0.000 0.987 66 K CB -0.173 32.322 32.500 -0.009 0.000 0.779 66 K HN 0.397 nan 8.250 nan 0.000 0.484 67 L N -1.291 119.883 121.223 -0.081 0.000 2.357 67 L HA 0.245 4.586 4.340 0.001 0.000 0.211 67 L C -0.187 176.331 176.870 -0.587 0.000 1.075 67 L CA 0.110 54.762 54.840 -0.312 0.000 0.830 67 L CB 0.318 42.203 42.059 -0.291 0.000 0.996 67 L HN -0.038 nan 8.230 nan 0.000 0.467 68 F N -0.383 119.583 119.950 0.026 0.000 2.576 68 F HA 0.492 5.020 4.527 0.001 0.000 0.313 68 F C -2.144 173.666 175.800 0.017 0.000 1.078 68 F CA -2.574 55.434 58.000 0.013 0.000 0.921 68 F CB 0.813 39.808 39.000 -0.009 0.000 1.232 68 F HN -0.291 nan 8.300 nan 0.000 0.459 69 P HA 0.195 nan 4.420 nan 0.000 0.272 69 P C -2.730 174.668 177.300 0.164 0.000 1.240 69 P CA -1.336 61.835 63.100 0.119 0.000 0.791 69 P CB -0.130 31.614 31.700 0.073 0.000 0.978 70 P HA 0.004 nan 4.420 nan 0.000 0.262 70 P C -0.317 177.024 177.300 0.068 0.000 1.182 70 P CA 1.092 64.205 63.100 0.022 0.000 0.761 70 P CB -0.134 31.566 31.700 -0.000 0.000 0.795 71 H N 0.680 119.710 119.070 -0.067 0.000 3.046 71 H HA 0.325 4.881 4.556 0.001 0.000 0.361 71 H C -0.318 175.044 175.328 0.057 0.000 1.235 71 H CA -1.088 54.904 56.048 -0.094 0.000 1.146 71 H CB 0.618 30.221 29.762 -0.265 0.000 1.859 71 H HN 0.146 nan 8.280 nan 0.000 0.548 72 N N 0.366 119.100 118.700 0.057 0.000 2.714 72 N HA -0.173 4.567 4.740 0.001 0.000 0.252 72 N C -0.633 174.915 175.510 0.063 0.000 1.014 72 N CA 0.652 53.764 53.050 0.103 0.000 0.735 72 N CB -1.228 37.400 38.487 0.236 0.000 0.924 72 N HN 0.521 nan 8.380 nan 0.000 0.540 73 L N 0.380 121.627 121.223 0.040 0.000 2.416 73 L HA 0.216 4.556 4.340 0.001 0.000 0.272 73 L C 1.171 178.068 176.870 0.046 0.000 1.161 73 L CA -0.460 54.403 54.840 0.039 0.000 0.845 73 L CB 0.374 42.447 42.059 0.023 0.000 1.119 73 L HN 0.166 nan 8.230 nan 0.000 0.464 74 I N 3.177 123.775 120.570 0.047 0.000 2.741 74 I HA -0.057 4.114 4.170 0.001 0.000 0.288 74 I C 1.359 177.493 176.117 0.028 0.000 1.192 74 I CA 1.144 62.471 61.300 0.045 0.000 1.426 74 I CB 0.065 38.091 38.000 0.044 0.000 1.367 74 I HN 0.972 nan 8.210 nan 0.000 0.563 75 G N 3.490 112.301 108.800 0.018 0.000 2.176 75 G HA2 -0.247 3.714 3.960 0.001 0.000 0.253 75 G HA3 -0.247 3.714 3.960 0.001 0.000 0.253 75 G C 0.273 175.173 174.900 0.000 0.000 0.979 75 G CA 0.238 45.337 45.100 -0.000 0.000 0.641 75 G HN 0.827 nan 8.290 nan 0.000 0.530 76 T N -1.828 112.734 114.554 0.013 0.000 2.944 76 T HA 0.667 5.018 4.350 0.001 0.000 0.284 76 T C 1.667 176.377 174.700 0.016 0.000 1.010 76 T CA 0.778 62.886 62.100 0.013 0.000 1.025 76 T CB 1.627 70.506 68.868 0.018 0.000 1.079 76 T HN 1.068 nan 8.240 nan 0.000 0.516 77 S N 0.125 115.832 115.700 0.012 0.000 2.515 77 S HA 0.073 4.544 4.470 0.001 0.000 0.231 77 S C 2.175 176.796 174.600 0.036 0.000 0.987 77 S CA 0.499 58.708 58.200 0.015 0.000 0.936 77 S CB -1.052 62.152 63.200 0.007 0.000 0.766 77 S HN 1.045 nan 8.310 nan 0.000 0.528 78 G N 1.686 110.509 108.800 0.039 0.000 2.498 78 G HA2 -0.089 3.872 3.960 0.001 0.000 0.219 78 G HA3 -0.089 3.872 3.960 0.001 0.000 0.219 78 G C 1.625 176.584 174.900 0.098 0.000 1.119 78 G CA 0.032 45.162 45.100 0.050 0.000 0.766 78 G HN 0.551 nan 8.290 nan 0.000 0.552 79 R N 0.043 120.611 120.500 0.113 0.000 2.317 79 R HA 0.093 4.433 4.340 0.001 0.000 0.208 79 R C -0.179 176.245 176.300 0.208 0.000 0.914 79 R CA -0.345 55.868 56.100 0.187 0.000 1.060 79 R CB 0.075 30.496 30.300 0.202 0.000 1.015 79 R HN 0.193 nan 8.270 nan 0.000 0.498 80 N N 1.603 120.374 118.700 0.118 0.000 2.492 80 N HA 0.051 4.792 4.740 0.001 0.000 0.262 80 N C -0.119 175.468 175.510 0.128 0.000 1.202 80 N CA 0.229 53.330 53.050 0.085 0.000 0.926 80 N CB 0.698 39.205 38.487 0.033 0.000 1.078 80 N HN 0.014 nan 8.380 nan 0.000 0.454 81 L N 1.960 123.254 121.223 0.119 0.000 2.456 81 L HA 0.074 4.415 4.340 0.001 0.000 0.272 81 L C 0.338 177.321 176.870 0.188 0.000 1.189 81 L CA -0.151 54.790 54.840 0.170 0.000 0.846 81 L CB 0.072 42.208 42.059 0.128 0.000 1.111 81 L HN 0.473 nan 8.230 nan 0.000 0.475 82 Y N 2.667 123.030 120.300 0.106 0.000 2.304 82 Y HA 0.484 5.035 4.550 0.001 0.000 0.328 82 Y C 0.880 176.907 175.900 0.211 0.000 1.123 82 Y CA 0.858 58.996 58.100 0.064 0.000 1.218 82 Y CB 1.018 39.365 38.460 -0.188 0.000 1.207 82 Y HN 0.786 nan 8.280 nan 0.000 0.495 83 G N 4.789 113.403 108.800 -0.309 0.000 2.562 83 G HA2 -0.414 3.546 3.960 0.001 0.000 0.250 83 G HA3 -0.414 3.546 3.960 0.001 0.000 0.250 83 G C 0.388 175.317 174.900 0.048 0.000 1.269 83 G CA 0.374 45.399 45.100 -0.125 0.000 0.919 83 G HN 0.808 nan 8.290 nan 0.000 0.574 84 D N -0.717 119.741 120.400 0.096 0.000 2.309 84 D HA 0.027 4.668 4.640 0.001 0.000 0.212 84 D C 2.489 178.898 176.300 0.182 0.000 0.968 84 D CA 1.482 55.550 54.000 0.113 0.000 0.882 84 D CB -0.055 40.804 40.800 0.099 0.000 0.918 84 D HN 0.451 nan 8.370 nan 0.000 0.503 85 L N -0.117 121.239 121.223 0.221 0.000 2.083 85 L HA 0.048 4.388 4.340 0.001 0.000 0.209 85 L C 2.225 179.295 176.870 0.333 0.000 1.083 85 L CA 2.067 57.087 54.840 0.300 0.000 0.752 85 L CB -0.952 41.307 42.059 0.332 0.000 0.899 85 L HN 0.150 nan 8.230 nan 0.000 0.433 86 G N -0.322 108.614 108.800 0.226 0.000 2.422 86 G HA2 -0.211 3.750 3.960 0.001 0.000 0.218 86 G HA3 -0.211 3.750 3.960 0.001 0.000 0.218 86 G C 1.484 176.477 174.900 0.154 0.000 1.146 86 G CA 0.902 46.097 45.100 0.158 0.000 0.769 86 G HN 0.362 nan 8.290 nan 0.000 0.547 87 I N 0.330 120.983 120.570 0.138 0.000 2.252 87 I HA -0.045 4.126 4.170 0.001 0.000 0.245 87 I C 2.406 178.588 176.117 0.109 0.000 1.102 87 I CA 0.565 61.920 61.300 0.092 0.000 1.385 87 I CB -1.304 36.741 38.000 0.076 0.000 1.064 87 I HN 0.225 nan 8.210 nan 0.000 0.414 88 F N 1.338 121.337 119.950 0.082 0.000 2.126 88 F HA -0.322 4.206 4.527 0.001 0.000 0.299 88 F C 2.718 178.560 175.800 0.070 0.000 1.096 88 F CA 1.669 59.728 58.000 0.099 0.000 1.255 88 F CB -0.694 38.403 39.000 0.163 0.000 0.997 88 F HN 0.026 nan 8.300 nan 0.000 0.479 89 Y N 1.153 121.446 120.300 -0.011 0.000 2.242 89 Y HA -0.199 4.351 4.550 0.001 0.000 0.291 89 Y C 2.509 178.257 175.900 -0.253 0.000 1.137 89 Y CA 1.991 59.977 58.100 -0.190 0.000 1.181 89 Y CB -0.557 37.780 38.460 -0.205 0.000 0.989 89 Y HN 0.217 nan 8.280 nan 0.000 0.527 90 Q N -0.218 119.506 119.800 -0.127 0.000 2.124 90 Q HA -0.210 4.131 4.340 0.001 0.000 0.202 90 Q C 1.988 177.783 176.000 -0.342 0.000 0.977 90 Q CA 1.904 57.590 55.803 -0.196 0.000 0.850 90 Q CB -0.084 28.596 28.738 -0.097 0.000 0.901 90 Q HN 0.625 nan 8.270 nan 0.000 0.429 91 E N -0.638 119.301 120.200 -0.434 0.000 2.107 91 E HA -0.106 4.245 4.350 0.001 0.000 0.191 91 E C 1.020 177.058 176.600 -0.936 0.000 0.982 91 E CA 0.773 56.778 56.400 -0.657 0.000 0.809 91 E CB 0.259 29.539 29.700 -0.700 0.000 0.756 91 E HN 0.406 nan 8.360 nan 0.000 0.459 92 H N -1.866 116.771 119.070 -0.722 0.000 3.078 92 H HA 0.204 4.761 4.556 0.001 0.000 0.263 92 H C 1.589 176.494 175.328 -0.705 0.000 1.177 92 H CA 0.453 56.031 56.048 -0.784 0.000 1.128 92 H CB 0.878 29.827 29.762 -1.354 0.000 1.623 92 H HN 0.172 nan 8.280 nan 0.000 0.592 93 G N 1.105 109.449 108.800 -0.760 0.000 2.462 93 G HA2 -0.249 3.712 3.960 0.001 0.000 0.220 93 G HA3 -0.249 3.712 3.960 0.001 0.000 0.220 93 G C 1.682 176.281 174.900 -0.502 0.000 1.121 93 G CA 1.303 45.805 45.100 -0.997 0.000 0.758 93 G HN 0.428 nan 8.290 nan 0.000 0.559 94 S N -0.610 114.872 115.700 -0.362 0.000 2.575 94 S HA 0.098 4.569 4.470 0.001 0.000 0.215 94 S C 0.603 175.113 174.600 -0.151 0.000 0.966 94 S CA -0.210 57.859 58.200 -0.219 0.000 0.911 94 S CB 0.112 63.202 63.200 -0.183 0.000 0.780 94 S HN 0.299 nan 8.310 nan 0.000 0.514 95 D N 2.532 122.856 120.400 -0.127 0.000 2.423 95 D HA 0.045 4.685 4.640 0.001 0.000 0.238 95 D C 1.352 177.602 176.300 -0.083 0.000 1.142 95 D CA 0.692 54.678 54.000 -0.023 0.000 0.884 95 D CB 1.524 42.404 40.800 0.133 0.000 1.199 95 D HN 0.377 nan 8.370 nan 0.000 0.438 96 S N 3.661 119.331 115.700 -0.050 0.000 2.442 96 S HA -0.137 4.334 4.470 0.001 0.000 0.236 96 S C 1.519 176.035 174.600 -0.140 0.000 1.007 96 S CA 0.680 58.819 58.200 -0.103 0.000 0.965 96 S CB 0.022 63.218 63.200 -0.007 0.000 0.773 96 S HN 0.522 nan 8.310 nan 0.000 0.504 97 R N 0.319 120.832 120.500 0.022 0.000 2.317 97 R HA 0.299 4.640 4.340 0.001 0.000 0.208 97 R C -0.597 175.777 176.300 0.123 0.000 0.914 97 R CA 0.061 56.285 56.100 0.206 0.000 1.060 97 R CB 0.358 30.765 30.300 0.177 0.000 1.015 97 R HN 0.292 nan 8.270 nan 0.000 0.498 98 V N 1.499 121.342 119.914 -0.118 0.000 2.459 98 V HA 0.369 4.490 4.120 0.001 0.000 0.295 98 V C -0.703 175.236 176.094 -0.258 0.000 1.029 98 V CA -0.581 61.712 62.300 -0.013 0.000 0.874 98 V CB 1.398 33.284 31.823 0.105 0.000 0.985 98 V HN -0.055 nan 8.190 nan 0.000 0.438 99 F N 2.829 122.815 119.950 0.060 0.000 2.532 99 F HA 0.524 5.051 4.527 0.001 0.000 0.321 99 F C -0.360 175.698 175.800 0.429 0.000 1.089 99 F CA -0.719 57.358 58.000 0.128 0.000 0.926 99 F CB 1.861 40.775 39.000 -0.144 0.000 1.168 99 F HN 0.508 nan 8.300 nan 0.000 0.459 100 W N 6.061 127.615 121.300 0.424 0.000 2.417 100 W HA 0.634 5.294 4.660 0.001 0.000 0.315 100 W C -1.803 174.876 176.519 0.268 0.000 1.045 100 W CA -1.174 56.376 57.345 0.341 0.000 1.221 100 W CB 1.795 31.391 29.460 0.228 0.000 1.309 100 W HN 0.512 nan 8.180 nan 0.000 0.453 101 M N 6.218 125.810 119.600 -0.013 0.000 2.142 101 M HA 0.186 4.666 4.480 0.001 0.000 0.299 101 M C -0.960 175.279 176.300 -0.101 0.000 0.960 101 M CA -0.317 55.012 55.300 0.048 0.000 0.920 101 M CB 1.155 33.789 32.600 0.057 0.000 1.541 101 M HN 0.215 nan 8.290 nan 0.000 0.429 102 D N 5.420 125.855 120.400 0.059 0.000 2.350 102 D HA 0.291 4.932 4.640 0.001 0.000 0.249 102 D C -0.622 175.662 176.300 -0.026 0.000 1.119 102 D CA 0.267 54.289 54.000 0.038 0.000 0.886 102 D CB 1.026 41.901 40.800 0.126 0.000 1.195 102 D HN 0.546 nan 8.370 nan 0.000 0.437 103 K N 0.397 120.756 120.400 -0.069 0.000 2.435 103 K HA 0.584 4.905 4.320 0.001 0.000 0.251 103 K C 0.059 176.595 176.600 -0.106 0.000 0.954 103 K CA -0.876 55.365 56.287 -0.076 0.000 0.820 103 K CB 2.512 34.972 32.500 -0.066 0.000 1.292 103 K HN 0.057 nan 8.250 nan 0.000 0.436 104 R N 0.058 120.506 120.500 -0.087 0.000 2.287 104 R HA 0.169 4.510 4.340 0.001 0.000 0.197 104 R C 0.290 176.709 176.300 0.198 0.000 0.900 104 R CA 0.048 56.141 56.100 -0.012 0.000 1.052 104 R CB 0.363 30.626 30.300 -0.060 0.000 1.117 104 R HN 0.653 nan 8.270 nan 0.000 0.568 105 H N -1.720 117.384 119.070 0.057 0.000 2.530 105 H HA 0.116 4.672 4.556 0.001 0.000 0.342 105 H C 0.393 175.692 175.328 -0.048 0.000 1.312 105 H CA -0.917 55.119 56.048 -0.020 0.000 1.376 105 H CB 0.799 30.587 29.762 0.043 0.000 1.692 105 H HN -0.100 nan 8.280 nan 0.000 0.622 106 Y N -0.219 120.248 120.300 0.278 0.000 2.200 106 Y HA -0.125 4.426 4.550 0.001 0.000 0.290 106 Y C 1.771 177.743 175.900 0.121 0.000 1.137 106 Y CA 0.644 58.797 58.100 0.088 0.000 1.163 106 Y CB -0.302 38.033 38.460 -0.207 0.000 0.988 106 Y HN 0.291 nan 8.280 nan 0.000 0.518 107 S N 0.491 116.420 115.700 0.383 0.000 2.531 107 S HA 0.353 4.824 4.470 0.001 0.000 0.279 107 S C 1.363 176.070 174.600 0.177 0.000 1.305 107 S CA -0.061 58.333 58.200 0.323 0.000 1.058 107 S CB 0.925 64.360 63.200 0.392 0.000 0.899 107 S HN 0.389 nan 8.310 nan 0.000 0.493 108 A N 4.683 127.530 122.820 0.044 0.000 2.125 108 A HA 0.087 4.407 4.320 0.001 0.000 0.219 108 A C 1.298 178.722 177.584 -0.267 0.000 1.156 108 A CA 1.054 52.988 52.037 -0.172 0.000 0.671 108 A CB -0.569 18.224 19.000 -0.344 0.000 0.794 108 A HN 0.858 nan 8.150 nan 0.000 0.459 109 F N -0.420 119.524 119.950 -0.010 0.000 2.473 109 F HA 0.152 4.680 4.527 0.001 0.000 0.294 109 F C 1.596 177.407 175.800 0.017 0.000 1.103 109 F CA 0.689 58.676 58.000 -0.020 0.000 1.442 109 F CB -0.083 38.913 39.000 -0.007 0.000 1.097 109 F HN 0.066 nan 8.300 nan 0.000 0.547 110 S N 0.164 116.008 115.700 0.241 0.000 2.466 110 S HA 0.371 4.842 4.470 0.001 0.000 0.286 110 S C 1.073 175.717 174.600 0.073 0.000 1.221 110 S CA 0.524 58.847 58.200 0.205 0.000 1.091 110 S CB -0.402 63.006 63.200 0.346 0.000 0.956 110 S HN 0.745 nan 8.310 nan 0.000 0.501 111 G N 3.591 112.419 108.800 0.047 0.000 2.153 111 G HA2 -0.257 3.704 3.960 0.001 0.000 0.252 111 G HA3 -0.257 3.704 3.960 0.001 0.000 0.252 111 G C 0.262 175.153 174.900 -0.016 0.000 0.994 111 G CA 0.688 45.776 45.100 -0.019 0.000 0.698 111 G HN 1.259 nan 8.290 nan 0.000 0.521 112 T N -3.067 111.491 114.554 0.006 0.000 2.919 112 T HA 0.607 4.958 4.350 0.001 0.000 0.282 112 T C 0.515 175.216 174.700 0.002 0.000 1.020 112 T CA 0.359 62.453 62.100 -0.010 0.000 0.994 112 T CB 1.970 70.806 68.868 -0.053 0.000 1.180 112 T HN 0.301 nan 8.240 nan 0.000 0.566 113 D N -0.020 120.373 120.400 -0.012 0.000 2.463 113 D HA 0.069 4.710 4.640 0.001 0.000 0.224 113 D C 1.457 177.713 176.300 -0.073 0.000 1.174 113 D CA -0.449 53.545 54.000 -0.010 0.000 0.829 113 D CB -0.036 40.773 40.800 0.015 0.000 0.993 113 D HN 0.303 nan 8.370 nan 0.000 0.497 114 L N 1.230 122.362 121.223 -0.152 0.000 1.989 114 L HA -0.140 4.201 4.340 0.001 0.000 0.211 114 L C 1.729 178.453 176.870 -0.244 0.000 1.071 114 L CA 2.054 56.666 54.840 -0.381 0.000 0.749 114 L CB -0.824 40.822 42.059 -0.688 0.000 0.890 114 L HN -0.017 nan 8.230 nan 0.000 0.431 115 D N -0.712 119.734 120.400 0.076 0.000 2.123 115 D HA -0.230 4.411 4.640 0.001 0.000 0.196 115 D C 2.185 178.529 176.300 0.074 0.000 0.992 115 D CA 1.819 55.943 54.000 0.207 0.000 0.833 115 D CB -0.180 40.773 40.800 0.255 0.000 0.954 115 D HN 0.503 nan 8.370 nan 0.000 0.455 116 I N 0.003 120.588 120.570 0.025 0.000 2.208 116 I HA -0.247 3.924 4.170 0.001 0.000 0.245 116 I C 2.495 178.596 176.117 -0.025 0.000 1.097 116 I CA 0.899 62.203 61.300 0.007 0.000 1.363 116 I CB -0.184 37.823 38.000 0.011 0.000 1.051 116 I HN 0.024 nan 8.210 nan 0.000 0.413 117 R N 0.543 120.991 120.500 -0.087 0.000 2.092 117 R HA -0.054 4.287 4.340 0.001 0.000 0.231 117 R C 2.250 178.464 176.300 -0.142 0.000 1.119 117 R CA 1.183 57.209 56.100 -0.123 0.000 0.970 117 R CB -0.726 29.453 30.300 -0.202 0.000 0.864 117 R HN 0.401 nan 8.270 nan 0.000 0.440 118 L N 0.213 121.327 121.223 -0.182 0.000 2.056 118 L HA -0.098 4.243 4.340 0.001 0.000 0.207 118 L C 2.642 179.528 176.870 0.027 0.000 1.078 118 L CA 1.286 56.065 54.840 -0.101 0.000 0.749 118 L CB -0.364 41.636 42.059 -0.098 0.000 0.901 118 L HN 0.096 nan 8.230 nan 0.000 0.433 119 R N 0.025 120.554 120.500 0.049 0.000 2.115 119 R HA -0.120 4.220 4.340 0.001 0.000 0.226 119 R C 2.080 178.388 176.300 0.013 0.000 1.100 119 R CA 0.925 57.048 56.100 0.040 0.000 0.980 119 R CB -0.173 30.144 30.300 0.029 0.000 0.875 119 R HN 0.462 nan 8.270 nan 0.000 0.445 120 E N 0.404 120.603 120.200 -0.001 0.000 2.153 120 E HA -0.172 4.179 4.350 0.001 0.000 0.194 120 E C 1.565 178.165 176.600 -0.001 0.000 0.988 120 E CA 1.062 57.463 56.400 0.002 0.000 0.811 120 E CB 0.076 29.778 29.700 0.003 0.000 0.746 120 E HN 0.212 nan 8.360 nan 0.000 0.466 121 R N -0.072 120.407 120.500 -0.034 0.000 2.334 121 R HA 0.160 4.501 4.340 0.001 0.000 0.216 121 R C -0.179 176.152 176.300 0.052 0.000 0.905 121 R CA -0.158 55.922 56.100 -0.035 0.000 1.064 121 R CB 0.503 30.626 30.300 -0.294 0.000 1.046 121 R HN -0.075 nan 8.270 nan 0.000 0.508 122 R N -0.248 120.280 120.500 0.047 0.000 3.416 122 R HA -0.134 4.207 4.340 0.001 0.000 0.263 122 R C -0.823 175.535 176.300 0.097 0.000 1.053 122 R CA 0.391 56.527 56.100 0.059 0.000 0.705 122 R CB -2.912 27.418 30.300 0.050 0.000 1.124 122 R HN 0.043 nan 8.270 nan 0.000 0.444 123 V N 1.305 121.299 119.914 0.132 0.000 2.555 123 V HA 0.086 4.207 4.120 0.001 0.000 0.286 123 V C 1.704 177.941 176.094 0.238 0.000 1.044 123 V CA 0.938 63.354 62.300 0.193 0.000 1.026 123 V CB 1.716 33.655 31.823 0.193 0.000 0.981 123 V HN 0.549 nan 8.190 nan 0.000 0.480 124 S N 1.921 117.735 115.700 0.189 0.000 2.526 124 S HA 0.164 4.635 4.470 0.001 0.000 0.220 124 S C 0.574 175.312 174.600 0.231 0.000 1.017 124 S CA -0.211 58.082 58.200 0.154 0.000 0.930 124 S CB 0.504 63.732 63.200 0.047 0.000 0.856 124 S HN 0.641 nan 8.310 nan 0.000 0.497 125 T N 2.972 117.649 114.554 0.204 0.000 2.841 125 T HA 0.638 4.989 4.350 0.001 0.000 0.285 125 T C -0.588 174.166 174.700 0.089 0.000 0.991 125 T CA -0.607 61.578 62.100 0.142 0.000 0.966 125 T CB 1.821 70.738 68.868 0.081 0.000 0.962 125 T HN 0.385 nan 8.240 nan 0.000 0.438 126 V N 1.586 121.520 119.914 0.033 0.000 2.547 126 V HA 0.748 4.869 4.120 0.001 0.000 0.299 126 V C -0.490 175.577 176.094 -0.046 0.000 1.040 126 V CA -0.980 61.289 62.300 -0.053 0.000 0.913 126 V CB 1.122 32.850 31.823 -0.160 0.000 0.992 126 V HN 0.847 nan 8.190 nan 0.000 0.449 127 I N 5.127 125.663 120.570 -0.055 0.000 2.355 127 I HA 0.448 4.619 4.170 0.001 0.000 0.288 127 I C -0.456 175.600 176.117 -0.101 0.000 0.999 127 I CA -0.365 60.893 61.300 -0.070 0.000 1.163 127 I CB 1.561 39.530 38.000 -0.050 0.000 1.316 127 I HN 0.463 nan 8.210 nan 0.000 0.454 128 L N 6.426 127.571 121.223 -0.130 0.000 2.295 128 L HA 0.646 4.987 4.340 0.001 0.000 0.285 128 L C 0.194 176.985 176.870 -0.131 0.000 1.035 128 L CA -0.384 54.368 54.840 -0.148 0.000 0.806 128 L CB 1.667 43.608 42.059 -0.197 0.000 1.214 128 L HN 0.630 nan 8.230 nan 0.000 0.426 129 T N -0.762 113.719 114.554 -0.122 0.000 2.896 129 T HA 0.916 5.266 4.350 0.001 0.000 0.297 129 T C -0.055 174.591 174.700 -0.090 0.000 1.108 129 T CA -0.118 61.916 62.100 -0.110 0.000 1.004 129 T CB 2.427 71.210 68.868 -0.142 0.000 1.159 129 T HN 1.070 nan 8.240 nan 0.000 0.499 130 G N -0.092 108.667 108.800 -0.068 0.000 2.342 130 G HA2 0.387 4.348 3.960 0.001 0.000 0.220 130 G HA3 0.387 4.348 3.960 0.001 0.000 0.220 130 G C -0.790 174.128 174.900 0.031 0.000 1.243 130 G CA 0.115 45.210 45.100 -0.009 0.000 1.083 130 G HN 2.136 nan 8.290 nan 0.000 0.500 131 V N -2.553 117.356 119.914 -0.008 0.000 3.040 131 V HA 0.907 5.028 4.120 0.001 0.000 0.312 131 V C -0.128 175.861 176.094 -0.175 0.000 1.115 131 V CA -1.245 61.025 62.300 -0.050 0.000 0.998 131 V CB 1.707 33.507 31.823 -0.037 0.000 1.042 131 V HN 1.076 nan 8.190 nan 0.000 0.433 132 L N 2.045 123.204 121.223 -0.107 0.000 2.357 132 L HA 0.517 4.858 4.340 0.001 0.000 0.273 132 L C 1.851 178.781 176.870 0.099 0.000 1.080 132 L CA 0.534 55.380 54.840 0.010 0.000 0.803 132 L CB 1.429 43.502 42.059 0.024 0.000 1.174 132 L HN 0.943 nan 8.230 nan 0.000 0.443 133 T N -0.509 114.154 114.554 0.183 0.000 2.699 133 T HA -0.193 4.158 4.350 0.001 0.000 0.268 133 T C 1.034 175.897 174.700 0.273 0.000 1.036 133 T CA 1.919 64.187 62.100 0.280 0.000 1.147 133 T CB -0.245 68.852 68.868 0.381 0.000 0.862 133 T HN 0.826 nan 8.240 nan 0.000 0.446 134 D N 0.053 120.586 120.400 0.221 0.000 2.339 134 D HA 0.135 4.776 4.640 0.001 0.000 0.217 134 D C 0.758 177.139 176.300 0.134 0.000 1.050 134 D CA 0.031 54.145 54.000 0.189 0.000 0.856 134 D CB 0.106 41.025 40.800 0.198 0.000 0.922 134 D HN 0.389 nan 8.370 nan 0.000 0.518 138 L N 0.940 122.397 121.223 0.390 0.000 2.017 138 L HA -0.077 4.264 4.340 0.001 0.000 0.208 138 L C 2.295 179.403 176.870 0.396 0.000 1.073 138 L CA 2.672 57.802 54.840 0.484 0.000 0.745 138 L CB -0.921 41.348 42.059 0.349 0.000 0.894 138 L HN 0.515 nan 8.230 nan 0.000 0.432 139 H N -1.567 117.615 119.070 0.188 0.000 2.387 139 H HA -0.126 4.431 4.556 0.001 0.000 0.299 139 H C 1.903 177.359 175.328 0.214 0.000 1.090 139 H CA 1.607 57.770 56.048 0.193 0.000 1.332 139 H CB 0.011 29.909 29.762 0.227 0.000 1.386 139 H HN 0.412 nan 8.280 nan 0.000 0.516 140 T N 0.631 115.382 114.554 0.328 0.000 2.777 140 T HA -0.107 4.244 4.350 0.001 0.000 0.266 140 T C 2.335 177.194 174.700 0.266 0.000 1.040 140 T CA 0.973 63.252 62.100 0.297 0.000 1.141 140 T CB -0.325 68.629 68.868 0.145 0.000 0.868 140 T HN 0.421 nan 8.240 nan 0.000 0.444 141 A N 1.038 123.962 122.820 0.173 0.000 1.902 141 A HA 0.002 4.322 4.320 0.001 0.000 0.217 141 A C 2.281 179.976 177.584 0.184 0.000 1.181 141 A CA 1.136 53.239 52.037 0.110 0.000 0.623 141 A CB -0.749 18.237 19.000 -0.023 0.000 0.818 141 A HN 0.513 nan 8.150 nan 0.000 0.443 142 I N -0.296 120.399 120.570 0.208 0.000 2.179 142 I HA -0.229 3.942 4.170 0.001 0.000 0.242 142 I C 1.956 178.156 176.117 0.138 0.000 1.088 142 I CA 1.478 62.884 61.300 0.176 0.000 1.357 142 I CB -0.422 37.648 38.000 0.116 0.000 1.051 142 I HN 0.222 nan 8.210 nan 0.000 0.409 143 D N 1.017 121.468 120.400 0.086 0.000 2.123 143 D HA -0.162 4.479 4.640 0.001 0.000 0.196 143 D C 2.255 178.386 176.300 -0.282 0.000 0.992 143 D CA 1.600 55.554 54.000 -0.077 0.000 0.833 143 D CB -0.196 40.583 40.800 -0.036 0.000 0.954 143 D HN 0.337 nan 8.370 nan 0.000 0.455 144 A N 0.041 122.744 122.820 -0.195 0.000 1.908 144 A HA -0.244 4.077 4.320 0.001 0.000 0.218 144 A C 2.229 179.858 177.584 0.075 0.000 1.181 144 A CA 1.547 53.517 52.037 -0.111 0.000 0.627 144 A CB -1.159 17.899 19.000 0.097 0.000 0.818 144 A HN 0.381 nan 8.150 nan 0.000 0.445 145 Y N 1.337 121.635 120.300 -0.004 0.000 2.128 145 Y HA -0.249 4.302 4.550 0.002 0.000 0.284 145 Y C 2.184 178.064 175.900 -0.035 0.000 1.154 145 Y CA 2.283 60.384 58.100 0.002 0.000 1.149 145 Y CB -0.265 38.208 38.460 0.021 0.000 0.976 145 Y HN 0.326 nan 8.280 nan 0.000 0.505 146 N N 0.384 119.102 118.700 0.029 0.000 2.289 146 N HA -0.121 4.620 4.740 0.001 0.000 0.184 146 N C 1.426 176.834 175.510 -0.170 0.000 1.016 146 N CA 1.361 54.367 53.050 -0.074 0.000 0.872 146 N CB -0.328 38.168 38.487 0.016 0.000 0.973 146 N HN 0.432 nan 8.380 nan 0.000 0.433 147 L N -0.452 120.663 121.223 -0.180 0.000 2.612 147 L HA 0.184 4.525 4.340 0.001 0.000 0.230 147 L C 1.033 177.704 176.870 -0.333 0.000 1.140 147 L CA 0.052 54.765 54.840 -0.210 0.000 0.896 147 L CB -0.271 41.686 42.059 -0.169 0.000 1.065 147 L HN 0.156 nan 8.230 nan 0.000 0.447 148 G N -0.955 107.656 108.800 -0.315 0.000 2.147 148 G HA2 -0.323 3.637 3.960 0.001 0.000 0.244 148 G HA3 -0.323 3.637 3.960 0.001 0.000 0.244 148 G C -0.068 174.621 174.900 -0.352 0.000 1.005 148 G CA -0.322 44.562 45.100 -0.360 0.000 0.713 148 G HN 0.293 nan 8.290 nan 0.000 0.515 149 Y N 0.998 121.214 120.300 -0.139 0.000 2.309 149 Y HA 0.409 4.960 4.550 0.001 0.000 0.327 149 Y C 0.957 176.829 175.900 -0.047 0.000 1.172 149 Y CA -0.584 57.473 58.100 -0.072 0.000 1.280 149 Y CB 0.680 39.118 38.460 -0.037 0.000 1.234 149 Y HN 0.075 nan 8.280 nan 0.000 0.512 150 D N 2.973 123.450 120.400 0.129 0.000 2.414 150 D HA 0.246 4.887 4.640 0.001 0.000 0.242 150 D C -0.453 175.905 176.300 0.097 0.000 1.129 150 D CA 0.451 54.503 54.000 0.087 0.000 0.885 150 D CB 0.854 41.689 40.800 0.057 0.000 1.198 150 D HN 0.346 nan 8.370 nan 0.000 0.437 151 I N 1.536 122.142 120.570 0.061 0.000 2.465 151 I HA 0.229 4.400 4.170 0.001 0.000 0.291 151 I C 0.225 176.327 176.117 -0.026 0.000 1.014 151 I CA -0.627 60.683 61.300 0.016 0.000 1.093 151 I CB 1.766 39.773 38.000 0.012 0.000 1.267 151 I HN 0.054 nan 8.210 nan 0.000 0.431 152 E N 6.151 126.318 120.200 -0.055 0.000 2.222 152 E HA 0.571 4.922 4.350 0.001 0.000 0.267 152 E C -1.190 175.337 176.600 -0.122 0.000 0.884 152 E CA -0.811 55.545 56.400 -0.074 0.000 0.764 152 E CB 2.809 32.479 29.700 -0.051 0.000 1.169 152 E HN 0.299 nan 8.360 nan 0.000 0.413 153 I N 2.726 123.220 120.570 -0.128 0.000 2.389 153 I HA 0.186 4.357 4.170 0.001 0.000 0.288 153 I C -0.168 175.902 176.117 -0.078 0.000 0.999 153 I CA -0.856 60.353 61.300 -0.152 0.000 1.129 153 I CB 1.591 39.475 38.000 -0.193 0.000 1.288 153 I HN 0.305 nan 8.210 nan 0.000 0.444 154 V N 7.383 127.255 119.914 -0.070 0.000 2.352 154 V HA 0.082 4.202 4.120 0.001 0.000 0.253 154 V C 1.626 177.717 176.094 -0.005 0.000 1.083 154 V CA -0.301 61.973 62.300 -0.043 0.000 0.993 154 V CB 0.334 32.122 31.823 -0.058 0.000 1.111 154 V HN 0.791 nan 8.190 nan 0.000 0.490 155 K N 6.484 126.894 120.400 0.017 0.000 2.044 155 K HA -0.120 4.201 4.320 0.001 0.000 0.210 155 K C -0.520 176.135 176.600 0.092 0.000 1.049 155 K CA 1.771 58.099 56.287 0.068 0.000 0.927 155 K CB -0.428 32.104 32.500 0.054 0.000 0.713 155 K HN 0.578 nan 8.250 nan 0.000 0.443 156 P HA 0.027 nan 4.420 nan 0.000 0.245 156 P C -0.316 176.986 177.300 0.003 0.000 1.212 156 P CA 0.796 63.916 63.100 0.034 0.000 0.774 156 P CB 0.435 32.145 31.700 0.018 0.000 0.999 157 A N -0.174 122.641 122.820 -0.009 0.000 2.606 157 A HA 0.430 4.750 4.320 0.001 0.000 0.290 157 A C 0.460 178.019 177.584 -0.042 0.000 1.174 157 A CA -0.223 51.776 52.037 -0.064 0.000 0.958 157 A CB 0.034 18.973 19.000 -0.102 0.000 1.194 157 A HN 0.087 nan 8.150 nan 0.000 0.526 158 V N -3.853 116.089 119.914 0.046 0.000 2.823 158 V HA 1.004 5.124 4.120 0.001 0.000 0.312 158 V C -0.361 175.818 176.094 0.143 0.000 1.072 158 V CA -0.519 61.847 62.300 0.109 0.000 0.937 158 V CB 1.191 33.118 31.823 0.173 0.000 1.013 158 V HN 1.012 nan 8.190 nan 0.000 0.430 159 A N 1.993 124.878 122.820 0.108 0.000 2.594 159 A HA 0.941 5.262 4.320 0.001 0.000 0.295 159 A C -0.653 176.947 177.584 0.027 0.000 1.071 159 A CA -0.064 51.961 52.037 -0.020 0.000 0.685 159 A CB 1.860 20.827 19.000 -0.056 0.000 1.285 159 A HN 1.664 nan 8.150 nan 0.000 0.405 160 S N -0.529 115.144 115.700 -0.045 0.000 2.661 160 S HA 0.620 5.090 4.470 0.001 0.000 0.285 160 S C 0.689 175.169 174.600 -0.200 0.000 1.138 160 S CA -0.471 57.707 58.200 -0.037 0.000 0.855 160 S CB 0.921 64.216 63.200 0.159 0.000 1.136 160 S HN 0.653 nan 8.310 nan 0.000 0.484 161 I N 0.854 121.145 120.570 -0.466 0.000 2.439 161 I HA 0.056 4.226 4.170 0.001 0.000 0.251 161 I C 0.176 175.942 176.117 -0.586 0.000 1.139 161 I CA 0.503 61.372 61.300 -0.718 0.000 1.438 161 I CB 0.029 37.252 38.000 -1.295 0.000 1.085 161 I HN 0.386 nan 8.210 nan 0.000 0.427 162 W N 2.559 123.874 121.300 0.024 0.000 2.361 162 W HA 0.312 4.972 4.660 0.001 0.000 0.314 162 W C -1.889 174.663 176.519 0.055 0.000 1.041 162 W CA -2.178 55.184 57.345 0.029 0.000 1.241 162 W CB 0.205 29.680 29.460 0.024 0.000 1.279 162 W HN -0.152 nan 8.180 nan 0.000 0.436 163 P HA -0.233 nan 4.420 nan 0.000 0.218 163 P C 1.367 178.799 177.300 0.219 0.000 1.149 163 P CA 2.055 65.264 63.100 0.180 0.000 0.817 163 P CB 0.213 31.981 31.700 0.114 0.000 0.785 164 E N 0.228 120.547 120.200 0.198 0.000 2.152 164 E HA -0.163 4.188 4.350 0.001 0.000 0.192 164 E C 1.377 178.079 176.600 0.171 0.000 0.983 164 E CA 1.085 57.575 56.400 0.150 0.000 0.818 164 E CB -1.156 28.599 29.700 0.092 0.000 0.758 164 E HN 0.176 nan 8.360 nan 0.000 0.467 165 N N 0.737 119.568 118.700 0.219 0.000 2.216 165 N HA -0.124 4.616 4.740 0.001 0.000 0.183 165 N C 1.711 177.377 175.510 0.261 0.000 1.017 165 N CA 1.322 54.502 53.050 0.217 0.000 0.861 165 N CB -0.684 37.971 38.487 0.279 0.000 0.986 165 N HN 0.407 nan 8.380 nan 0.000 0.428 166 H N 0.950 120.124 119.070 0.173 0.000 2.352 166 H HA 0.014 4.570 4.556 0.001 0.000 0.299 166 H C 1.664 177.038 175.328 0.078 0.000 1.097 166 H CA 1.671 57.792 56.048 0.122 0.000 1.311 166 H CB 0.151 29.974 29.762 0.103 0.000 1.377 166 H HN 0.094 nan 8.280 nan 0.000 0.504 167 Q N -0.537 119.306 119.800 0.072 0.000 2.119 167 Q HA -0.130 4.211 4.340 0.001 0.000 0.201 167 Q C 2.326 178.295 176.000 -0.051 0.000 0.972 167 Q CA 1.263 57.055 55.803 -0.018 0.000 0.847 167 Q CB -0.652 28.124 28.738 0.063 0.000 0.903 167 Q HN 0.548 nan 8.270 nan 0.000 0.433 168 F N 1.422 121.314 119.950 -0.097 0.000 2.095 168 F HA -0.224 4.304 4.527 0.001 0.000 0.298 168 F C 2.155 177.815 175.800 -0.232 0.000 1.104 168 F CA 1.703 59.628 58.000 -0.126 0.000 1.232 168 F CB -0.311 38.626 39.000 -0.104 0.000 0.987 168 F HN 0.045 nan 8.300 nan 0.000 0.475 169 A N 0.936 123.613 122.820 -0.239 0.000 1.877 169 A HA -0.142 4.179 4.320 0.001 0.000 0.216 169 A C 2.306 179.206 177.584 -1.140 0.000 1.186 169 A CA 1.883 53.508 52.037 -0.686 0.000 0.620 169 A CB -1.284 17.481 19.000 -0.392 0.000 0.822 169 A HN 0.533 nan 8.150 nan 0.000 0.443 170 L N -0.709 120.141 121.223 -0.622 0.000 2.042 170 L HA -0.158 4.182 4.340 0.001 0.000 0.210 170 L C 2.845 179.537 176.870 -0.296 0.000 1.076 170 L CA 1.165 55.803 54.840 -0.337 0.000 0.749 170 L CB -0.869 41.048 42.059 -0.236 0.000 0.893 170 L HN 0.507 nan 8.230 nan 0.000 0.432 171 G N -1.372 107.218 108.800 -0.350 0.000 2.418 171 G HA2 -0.338 3.623 3.960 0.001 0.000 0.217 171 G HA3 -0.338 3.623 3.960 0.001 0.000 0.217 171 G C 1.341 176.022 174.900 -0.365 0.000 1.158 171 G CA 1.054 45.972 45.100 -0.303 0.000 0.771 171 G HN 0.411 nan 8.290 nan 0.000 0.545 172 H N -0.170 118.480 119.070 -0.700 0.000 2.321 172 H HA -0.033 4.524 4.556 0.001 0.000 0.300 172 H C 2.315 177.453 175.328 -0.316 0.000 1.087 172 H CA 1.689 57.360 56.048 -0.630 0.000 1.319 172 H CB -0.168 29.056 29.762 -0.896 0.000 1.379 172 H HN 0.286 nan 8.280 nan 0.000 0.501 173 F N 1.126 121.003 119.950 -0.122 0.000 2.065 173 F HA -0.167 4.361 4.527 0.001 0.000 0.298 173 F C 2.663 178.371 175.800 -0.153 0.000 1.112 173 F CA 1.719 59.654 58.000 -0.108 0.000 1.212 173 F CB -0.921 38.040 39.000 -0.065 0.000 0.975 173 F HN 0.204 nan 8.300 nan 0.000 0.476 174 K N 0.016 120.433 120.400 0.027 0.000 2.007 174 K HA -0.127 4.194 4.320 0.001 0.000 0.206 174 K C 1.744 178.288 176.600 -0.093 0.000 1.047 174 K CA 1.559 57.824 56.287 -0.036 0.000 0.937 174 K CB -0.103 32.365 32.500 -0.052 0.000 0.718 174 K HN 0.150 nan 8.250 nan 0.000 0.438 175 N N -0.515 118.092 118.700 -0.155 0.000 2.395 175 N HA -0.025 4.715 4.740 0.001 0.000 0.175 175 N C 1.164 176.542 175.510 -0.220 0.000 1.029 175 N CA 1.062 54.014 53.050 -0.164 0.000 0.897 175 N CB 0.459 38.850 38.487 -0.160 0.000 0.991 175 N HN 0.212 nan 8.380 nan 0.000 0.441 176 T N 0.518 114.858 114.554 -0.357 0.000 3.056 176 T HA 0.284 4.635 4.350 0.001 0.000 0.241 176 T C 1.888 176.307 174.700 -0.469 0.000 1.006 176 T CA 0.038 61.855 62.100 -0.471 0.000 1.115 176 T CB 0.448 68.803 68.868 -0.855 0.000 0.939 176 T HN 0.006 nan 8.240 nan 0.000 0.462 177 L N 0.687 121.668 121.223 -0.403 0.000 2.529 177 L HA 0.319 4.660 4.340 0.001 0.000 0.223 177 L C 1.825 178.678 176.870 -0.028 0.000 1.113 177 L CA 0.383 55.023 54.840 -0.333 0.000 0.861 177 L CB -0.425 41.566 42.059 -0.113 0.000 1.012 177 L HN 0.502 nan 8.230 nan 0.000 0.461 178 G N 0.969 109.745 108.800 -0.040 0.000 2.160 178 G HA2 -0.278 3.682 3.960 0.001 0.000 0.251 178 G HA3 -0.278 3.682 3.960 0.001 0.000 0.251 178 G C 0.404 175.320 174.900 0.026 0.000 1.008 178 G CA 0.182 45.290 45.100 0.014 0.000 0.724 178 G HN 0.513 nan 8.290 nan 0.000 0.514 179 A N -0.385 122.449 122.820 0.024 0.000 2.386 179 A HA 0.615 4.935 4.320 0.001 0.000 0.248 179 A C 0.708 178.279 177.584 -0.021 0.000 1.082 179 A CA 0.551 52.594 52.037 0.010 0.000 0.789 179 A CB 0.483 19.484 19.000 0.003 0.000 1.025 179 A HN 0.627 nan 8.150 nan 0.000 0.490 180 K N 2.352 122.727 120.400 -0.041 0.000 2.248 180 K HA 0.454 4.775 4.320 0.001 0.000 0.281 180 K C -1.085 175.465 176.600 -0.084 0.000 1.054 180 K CA -0.251 55.990 56.287 -0.077 0.000 0.903 180 K CB 0.286 32.742 32.500 -0.072 0.000 1.077 180 K HN 0.662 nan 8.250 nan 0.000 0.474 181 L N 5.755 126.915 121.223 -0.104 0.000 2.290 181 L HA 0.300 4.641 4.340 0.001 0.000 0.284 181 L C 0.100 176.909 176.870 -0.103 0.000 1.078 181 L CA -0.822 53.969 54.840 -0.082 0.000 0.815 181 L CB 1.005 43.025 42.059 -0.064 0.000 1.162 181 L HN 0.447 nan 8.230 nan 0.000 0.435 182 V N -0.688 119.185 119.914 -0.068 0.000 3.046 182 V HA 0.652 4.773 4.120 0.001 0.000 0.316 182 V C -0.602 175.473 176.094 -0.031 0.000 1.104 182 V CA -0.955 61.312 62.300 -0.055 0.000 1.006 182 V CB 2.070 33.864 31.823 -0.048 0.000 1.058 182 V HN 0.746 nan 8.190 nan 0.000 0.440 183 D N 0.989 121.378 120.400 -0.018 0.000 2.511 183 D HA 0.214 4.855 4.640 0.001 0.000 0.276 183 D C 1.034 177.326 176.300 -0.013 0.000 1.220 183 D CA 0.042 54.038 54.000 -0.006 0.000 1.077 183 D CB 0.293 41.099 40.800 0.009 0.000 1.126 183 D HN 0.734 nan 8.370 nan 0.000 0.583 184 E N -0.389 119.805 120.200 -0.010 0.000 2.409 184 E HA -0.164 4.186 4.350 0.001 0.000 0.198 184 E C 0.033 176.623 176.600 -0.016 0.000 1.024 184 E CA 0.572 56.961 56.400 -0.019 0.000 0.861 184 E CB -0.506 29.184 29.700 -0.016 0.000 0.788 184 E HN 0.351 nan 8.360 nan 0.000 0.521 185 N N 1.033 119.729 118.700 -0.006 0.000 2.268 185 N HA 0.149 4.890 4.740 0.001 0.000 0.204 185 N C 0.402 175.910 175.510 -0.004 0.000 1.124 185 N CA 0.010 53.059 53.050 -0.002 0.000 0.838 185 N CB 0.443 38.935 38.487 0.008 0.000 0.994 185 N HN 0.144 nan 8.380 nan 0.000 0.489 186 L N -0.152 121.064 121.223 -0.012 0.000 3.843 186 L HA -0.252 4.089 4.340 0.001 0.000 0.411 186 L C -0.713 176.155 176.870 -0.003 0.000 1.205 186 L CA 0.448 55.279 54.840 -0.014 0.000 0.945 186 L CB -1.620 40.429 42.059 -0.017 0.000 1.929 186 L HN 0.187 nan 8.230 nan 0.000 0.934 187 N N 1.002 119.705 118.700 0.005 0.000 2.421 187 N HA 0.239 4.980 4.740 0.001 0.000 0.285 187 N C 0.050 175.566 175.510 0.011 0.000 1.027 187 N CA -0.395 52.670 53.050 0.025 0.000 0.918 187 N CB 1.500 40.013 38.487 0.044 0.000 1.152 187 N HN 0.213 nan 8.380 nan 0.000 0.485 188 E N 2.019 122.223 120.200 0.008 0.000 2.465 188 E HA 0.022 4.373 4.350 0.001 0.000 0.260 188 E C -0.576 175.947 176.600 -0.130 0.000 0.980 188 E CA -0.039 56.294 56.400 -0.112 0.000 0.927 188 E CB 0.523 30.115 29.700 -0.180 0.000 0.934 188 E HN 0.380 nan 8.360 nan 0.000 0.459 189 L N 4.958 126.041 121.223 -0.232 0.000 2.325 189 L HA 0.410 4.751 4.340 0.001 0.000 0.279 189 L C -0.442 176.216 176.870 -0.352 0.000 1.054 189 L CA -0.489 54.268 54.840 -0.137 0.000 0.804 189 L CB 0.581 42.601 42.059 -0.066 0.000 1.200 189 L HN 0.555 nan 8.230 nan 0.000 0.436 190 F N 0.000 119.955 119.950 0.008 0.000 2.286 190 F HA 0.000 4.528 4.527 0.001 0.000 0.279 190 F CA 0.000 58.004 58.000 0.006 0.000 1.383 190 F CB 0.000 39.003 39.000 0.005 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574