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 2iab_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTPPARTAKQ RIQDTLNRLE LDVDAWVSTA GADGGAPYLV PLSYLWDGET DATA SEQUENCE FLVATPAASP TGRNLSETGR VRLGIGPTRD LVLVEGTALP LEPAGLPDGV DATA SEQUENCE GDTFAEKTGF DPRRLTTSYL YFRISPRRVQ AWREANELSG RELXRDGEWL 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 0.000 174.706 174.700 0.011 0.000 1.109 2 T CA 0.000 62.105 62.100 0.009 0.000 1.349 2 T CB 0.000 68.873 68.868 0.009 0.000 0.612 3 T N 0.956 115.518 114.554 0.013 0.000 2.737 3 T HA 0.582 4.932 4.350 -0.000 0.000 0.296 3 T C -2.469 172.242 174.700 0.018 0.000 0.922 3 T CA -1.039 61.072 62.100 0.017 0.000 1.079 3 T CB -0.336 68.544 68.868 0.021 0.000 0.892 3 T HN 0.439 nan 8.240 nan 0.000 0.514 4 P HA 0.320 nan 4.420 nan 0.000 0.272 4 P C -2.161 175.153 177.300 0.024 0.000 1.223 4 P CA -1.362 61.749 63.100 0.019 0.000 0.784 4 P CB -0.343 31.367 31.700 0.017 0.000 0.923 5 P HA 0.074 nan 4.420 nan 0.000 0.269 5 P C -0.533 176.785 177.300 0.030 0.000 1.217 5 P CA -0.225 62.889 63.100 0.023 0.000 0.783 5 P CB 0.287 31.998 31.700 0.018 0.000 0.898 6 A N 3.182 126.023 122.820 0.034 0.000 2.565 6 A HA 0.000 4.320 4.320 -0.000 0.000 0.237 6 A C 0.629 178.237 177.584 0.039 0.000 1.053 6 A CA 0.147 52.210 52.037 0.043 0.000 0.755 6 A CB -0.430 18.593 19.000 0.039 0.000 0.980 6 A HN 0.479 nan 8.150 nan 0.000 0.506 7 R N 1.059 121.588 120.500 0.048 0.000 2.490 7 R HA 0.313 4.653 4.340 -0.000 0.000 0.280 7 R C 0.699 177.022 176.300 0.038 0.000 1.077 7 R CA 0.394 56.518 56.100 0.040 0.000 1.065 7 R CB 0.612 30.938 30.300 0.044 0.000 1.003 7 R HN 0.874 nan 8.270 nan 0.000 0.470 8 T N -0.116 114.455 114.554 0.028 0.000 2.946 8 T HA 0.010 4.360 4.350 -0.000 0.000 0.311 8 T C 1.478 176.196 174.700 0.031 0.000 1.063 8 T CA -0.105 62.011 62.100 0.026 0.000 1.139 8 T CB 1.288 70.167 68.868 0.017 0.000 0.994 8 T HN 0.672 nan 8.240 nan 0.000 0.547 9 A N 2.273 125.116 122.820 0.038 0.000 1.948 9 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 9 A C 2.483 180.083 177.584 0.026 0.000 1.177 9 A CA 2.110 54.177 52.037 0.050 0.000 0.636 9 A CB -1.098 17.942 19.000 0.066 0.000 0.815 9 A HN 0.829 nan 8.150 nan 0.000 0.449 10 K N -0.680 119.727 120.400 0.010 0.000 2.026 10 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 10 K C 2.256 178.838 176.600 -0.031 0.000 1.048 10 K CA 2.038 58.316 56.287 -0.015 0.000 0.929 10 K CB -0.614 31.881 32.500 -0.009 0.000 0.713 10 K HN 0.783 nan 8.250 nan 0.000 0.439 11 Q N -0.723 119.069 119.800 -0.013 0.000 2.123 11 Q HA 0.048 4.388 4.340 -0.000 0.000 0.199 11 Q C 2.448 178.438 176.000 -0.017 0.000 0.966 11 Q CA 1.679 57.473 55.803 -0.015 0.000 0.845 11 Q CB -0.039 28.697 28.738 -0.003 0.000 0.907 11 Q HN 0.393 nan 8.270 nan 0.000 0.439 12 R N 0.016 120.516 120.500 0.001 0.000 2.081 12 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 12 R C 2.118 178.404 176.300 -0.023 0.000 1.131 12 R CA 1.234 57.343 56.100 0.014 0.000 0.960 12 R CB -0.258 30.077 30.300 0.059 0.000 0.856 12 R HN 0.252 nan 8.270 nan 0.000 0.436 13 I N 0.066 120.594 120.570 -0.069 0.000 2.226 13 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 13 I C 2.913 178.879 176.117 -0.253 0.000 1.100 13 I CA 1.362 62.524 61.300 -0.230 0.000 1.374 13 I CB -0.393 37.412 38.000 -0.326 0.000 1.057 13 I HN 0.166 nan 8.210 nan 0.000 0.413 14 Q N 0.605 120.310 119.800 -0.158 0.000 2.050 14 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 14 Q C 1.837 177.786 176.000 -0.084 0.000 0.980 14 Q CA 2.284 58.016 55.803 -0.118 0.000 0.840 14 Q CB -0.473 28.221 28.738 -0.074 0.000 0.898 14 Q HN 0.571 nan 8.270 nan 0.000 0.424 15 D N -0.467 119.898 120.400 -0.058 0.000 2.104 15 D HA -0.104 4.536 4.640 -0.000 0.000 0.194 15 D C 1.991 178.268 176.300 -0.040 0.000 0.994 15 D CA 2.089 56.068 54.000 -0.034 0.000 0.830 15 D CB -0.706 40.085 40.800 -0.016 0.000 0.959 15 D HN 0.497 nan 8.370 nan 0.000 0.452 16 T N 1.093 115.615 114.554 -0.054 0.000 2.708 16 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 16 T C 2.234 176.883 174.700 -0.085 0.000 1.037 16 T CA 0.568 62.642 62.100 -0.044 0.000 1.146 16 T CB -0.310 68.562 68.868 0.007 0.000 0.865 16 T HN 0.115 nan 8.240 nan 0.000 0.435 17 L N 1.143 122.287 121.223 -0.132 0.000 2.046 17 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 17 L C 2.660 179.521 176.870 -0.015 0.000 1.077 17 L CA 0.980 55.772 54.840 -0.080 0.000 0.747 17 L CB -0.636 41.369 42.059 -0.089 0.000 0.896 17 L HN 0.235 nan 8.230 nan 0.000 0.432 18 N N 0.154 118.843 118.700 -0.019 0.000 2.104 18 N HA -0.229 4.511 4.740 -0.000 0.000 0.190 18 N C 1.955 177.475 175.510 0.015 0.000 1.024 18 N CA 1.271 54.325 53.050 0.007 0.000 0.853 18 N CB -0.287 38.199 38.487 -0.002 0.000 1.008 18 N HN 0.192 nan 8.380 nan 0.000 0.424 19 R N 1.501 122.000 120.500 -0.002 0.000 2.083 19 R HA 0.037 4.377 4.340 -0.000 0.000 0.237 19 R C 2.220 178.546 176.300 0.042 0.000 1.137 19 R CA 1.094 57.202 56.100 0.014 0.000 0.951 19 R CB -0.793 29.508 30.300 -0.000 0.000 0.851 19 R HN 0.226 nan 8.270 nan 0.000 0.434 20 L N 0.111 121.313 121.223 -0.035 0.000 2.131 20 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 20 L C 2.185 179.138 176.870 0.138 0.000 1.092 20 L CA 1.605 56.395 54.840 -0.083 0.000 0.759 20 L CB -0.449 41.162 42.059 -0.747 0.000 0.903 20 L HN 0.342 nan 8.230 nan 0.000 0.435 21 E N -0.103 120.180 120.200 0.138 0.000 2.208 21 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 21 E C 2.248 178.923 176.600 0.124 0.000 0.988 21 E CA 0.751 57.277 56.400 0.211 0.000 0.828 21 E CB 0.152 29.956 29.700 0.174 0.000 0.763 21 E HN 0.471 nan 8.360 nan 0.000 0.478 22 L N 0.528 121.803 121.223 0.085 0.000 2.200 22 L HA 0.037 4.377 4.340 -0.000 0.000 0.200 22 L C 0.409 177.287 176.870 0.014 0.000 1.072 22 L CA 0.139 55.002 54.840 0.040 0.000 0.787 22 L CB 0.230 42.306 42.059 0.029 0.000 0.957 22 L HN -0.043 nan 8.230 nan 0.000 0.459 23 D N -1.090 119.340 120.400 0.051 0.000 2.362 23 D HA 0.073 4.713 4.640 -0.000 0.000 0.242 23 D C 0.736 176.925 176.300 -0.185 0.000 1.132 23 D CA 0.115 54.126 54.000 0.020 0.000 0.907 23 D CB 2.019 42.905 40.800 0.144 0.000 1.195 23 D HN -0.228 nan 8.370 nan 0.000 0.429 24 V N 0.572 120.337 119.914 -0.249 0.000 3.307 24 V HA 0.088 4.208 4.120 -0.000 0.000 0.244 24 V C -0.043 175.798 176.094 -0.422 0.000 1.196 24 V CA 0.611 62.654 62.300 -0.428 0.000 1.132 24 V CB 0.138 31.828 31.823 -0.221 0.000 0.875 24 V HN 0.452 nan 8.190 nan 0.000 0.468 25 D N 0.225 120.552 120.400 -0.122 0.000 2.340 25 D HA 0.738 5.378 4.640 -0.000 0.000 0.240 25 D C -0.379 176.025 176.300 0.173 0.000 1.001 25 D CA 0.060 54.068 54.000 0.014 0.000 0.888 25 D CB 2.477 43.207 40.800 -0.118 0.000 1.310 25 D HN 0.248 nan 8.370 nan 0.000 0.474 26 A N 0.803 123.703 122.820 0.133 0.000 2.475 26 A HA 0.538 4.858 4.320 -0.000 0.000 0.301 26 A C -1.538 176.010 177.584 -0.060 0.000 1.059 26 A CA -0.853 51.208 52.037 0.040 0.000 0.710 26 A CB 0.909 19.908 19.000 -0.002 0.000 1.288 26 A HN 0.535 nan 8.150 nan 0.000 0.408 27 W N 1.554 122.855 121.300 0.003 0.000 2.303 27 W HA 0.452 5.112 4.660 -0.000 0.000 0.318 27 W C -0.298 176.204 176.519 -0.029 0.000 1.362 27 W CA -0.038 57.302 57.345 -0.009 0.000 1.234 27 W CB 1.245 30.691 29.460 -0.024 0.000 1.248 27 W HN 0.385 nan 8.180 nan 0.000 0.546 28 V N 4.324 124.394 119.914 0.261 0.000 2.313 28 V HA 0.222 4.342 4.120 -0.000 0.000 0.278 28 V C -0.015 176.160 176.094 0.136 0.000 1.017 28 V CA -0.772 61.606 62.300 0.129 0.000 0.823 28 V CB 1.055 32.930 31.823 0.087 0.000 1.010 28 V HN 0.472 nan 8.190 nan 0.000 0.443 29 S N 4.451 120.198 115.700 0.078 0.000 2.437 29 S HA 0.802 5.272 4.470 -0.000 0.000 0.305 29 S C 0.006 174.627 174.600 0.034 0.000 1.109 29 S CA -0.123 58.114 58.200 0.060 0.000 1.099 29 S CB 1.066 64.281 63.200 0.025 0.000 1.004 29 S HN 0.992 nan 8.310 nan 0.000 0.475 30 T N 1.306 115.894 114.554 0.055 0.000 2.804 30 T HA 0.902 5.251 4.350 -0.000 0.000 0.290 30 T C -0.690 174.039 174.700 0.048 0.000 1.099 30 T CA -0.796 61.320 62.100 0.026 0.000 1.011 30 T CB 1.412 70.274 68.868 -0.011 0.000 1.291 30 T HN 1.025 nan 8.240 nan 0.000 0.523 31 A N 0.022 122.856 122.820 0.023 0.000 2.486 31 A HA 0.860 5.180 4.320 -0.000 0.000 0.300 31 A C 0.348 177.942 177.584 0.016 0.000 1.048 31 A CA -0.476 51.580 52.037 0.032 0.000 0.696 31 A CB 1.137 20.147 19.000 0.016 0.000 1.278 31 A HN 1.485 nan 8.150 nan 0.000 0.405 32 G N 0.276 109.093 108.800 0.028 0.000 2.414 32 G HA2 0.481 4.441 3.960 -0.000 0.000 0.236 32 G HA3 0.481 4.441 3.960 -0.000 0.000 0.236 32 G C 1.106 176.008 174.900 0.004 0.000 1.293 32 G CA 0.327 45.433 45.100 0.010 0.000 0.869 32 G HN 1.758 nan 8.290 nan 0.000 0.556 33 A N 1.408 124.227 122.820 -0.003 0.000 2.076 33 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 33 A C 1.734 179.320 177.584 0.002 0.000 1.160 33 A CA 1.767 53.803 52.037 -0.001 0.000 0.653 33 A CB -0.012 18.987 19.000 -0.002 0.000 0.801 33 A HN 0.564 nan 8.150 nan 0.000 0.455 34 D N -1.004 119.398 120.400 0.004 0.000 2.349 34 D HA 0.355 4.995 4.640 -0.000 0.000 0.214 34 D C 0.905 177.208 176.300 0.005 0.000 1.063 34 D CA 1.224 55.226 54.000 0.004 0.000 0.847 34 D CB 0.305 41.108 40.800 0.005 0.000 0.933 34 D HN 0.600 nan 8.370 nan 0.000 0.513 35 G N -0.298 108.506 108.800 0.007 0.000 2.697 35 G HA2 0.200 4.160 3.960 -0.000 0.000 0.686 35 G HA3 0.200 4.160 3.960 -0.000 0.000 0.686 35 G C 0.599 175.504 174.900 0.007 0.000 1.179 35 G CA -0.259 44.845 45.100 0.006 0.000 0.765 35 G HN 0.467 nan 8.290 nan 0.000 0.649 36 G N -0.913 107.890 108.800 0.005 0.000 2.422 36 G HA2 0.280 4.240 3.960 -0.000 0.000 0.301 36 G HA3 0.280 4.240 3.960 -0.000 0.000 0.301 36 G C 0.750 175.655 174.900 0.009 0.000 0.981 36 G CA 1.445 46.547 45.100 0.003 0.000 0.994 36 G HN 2.533 nan 8.290 nan 0.000 0.514 37 A N 0.501 123.332 122.820 0.019 0.000 3.159 37 A HA 0.724 5.044 4.320 -0.000 0.000 0.330 37 A C -1.572 176.047 177.584 0.058 0.000 1.032 37 A CA -0.952 51.108 52.037 0.038 0.000 0.841 37 A CB 1.452 20.479 19.000 0.046 0.000 1.093 37 A HN 0.284 nan 8.150 nan 0.000 0.478 38 P HA 0.319 nan 4.420 nan 0.000 0.274 38 P C -1.235 176.103 177.300 0.064 0.000 1.231 38 P CA 0.148 63.266 63.100 0.030 0.000 0.790 38 P CB 0.877 32.563 31.700 -0.024 0.000 0.951 39 Y N 1.365 121.652 120.300 -0.021 0.000 2.504 39 Y HA 0.569 5.119 4.550 -0.000 0.000 0.344 39 Y C -1.075 174.825 175.900 -0.000 0.000 1.023 39 Y CA -0.992 57.101 58.100 -0.012 0.000 1.020 39 Y CB 2.084 40.535 38.460 -0.014 0.000 1.282 39 Y HN 0.262 nan 8.280 nan 0.000 0.454 40 L N 6.142 127.359 121.223 -0.010 0.000 2.505 40 L HA 0.851 5.191 4.340 -0.000 0.000 0.266 40 L C -1.762 175.249 176.870 0.235 0.000 0.954 40 L CA -0.705 54.196 54.840 0.103 0.000 0.852 40 L CB 1.873 43.898 42.059 -0.056 0.000 1.282 40 L HN 0.443 nan 8.230 nan 0.000 0.403 41 V N 2.594 122.725 119.914 0.361 0.000 3.087 41 V HA 0.846 4.966 4.120 -0.000 0.000 0.306 41 V C -2.925 173.320 176.094 0.251 0.000 1.187 41 V CA -1.662 60.838 62.300 0.334 0.000 0.999 41 V CB 2.063 34.033 31.823 0.244 0.000 1.049 41 V HN 0.691 nan 8.190 nan 0.000 0.431 42 P HA 0.603 nan 4.420 nan 0.000 0.285 42 P C -1.133 176.117 177.300 -0.083 0.000 1.259 42 P CA -0.289 62.630 63.100 -0.301 0.000 0.794 42 P CB 1.388 32.685 31.700 -0.672 0.000 0.940 43 L N 1.432 122.651 121.223 -0.007 0.000 2.370 43 L HA 0.418 4.757 4.340 -0.000 0.000 0.266 43 L C 0.441 177.404 176.870 0.154 0.000 1.002 43 L CA -0.827 54.078 54.840 0.109 0.000 0.818 43 L CB 2.243 44.417 42.059 0.192 0.000 1.325 43 L HN 0.250 nan 8.230 nan 0.000 0.418 44 S N 0.626 116.446 115.700 0.200 0.000 2.584 44 S HA 0.492 4.962 4.470 -0.000 0.000 0.273 44 S C -0.985 173.789 174.600 0.291 0.000 1.311 44 S CA -0.312 57.978 58.200 0.152 0.000 1.034 44 S CB 0.684 63.950 63.200 0.110 0.000 0.939 44 S HN 0.429 nan 8.310 nan 0.000 0.513 45 Y N 0.349 120.748 120.300 0.165 0.000 2.576 45 Y HA 0.805 5.355 4.550 -0.000 0.000 0.346 45 Y C -1.261 174.765 175.900 0.210 0.000 1.018 45 Y CA -1.720 56.553 58.100 0.288 0.000 1.050 45 Y CB 0.708 39.401 38.460 0.389 0.000 1.280 45 Y HN 0.412 nan 8.280 nan 0.000 0.474 46 L N 4.569 126.101 121.223 0.516 0.000 2.305 46 L HA 0.430 4.770 4.340 -0.000 0.000 0.284 46 L C -1.298 175.924 176.870 0.587 0.000 1.013 46 L CA -0.939 54.136 54.840 0.393 0.000 0.819 46 L CB 0.949 43.188 42.059 0.299 0.000 1.227 46 L HN 0.872 nan 8.230 nan 0.000 0.417 47 W N 6.742 128.243 121.300 0.334 0.000 2.429 47 W HA 0.295 4.955 4.660 -0.000 0.000 0.314 47 W C -0.392 176.141 176.519 0.023 0.000 1.062 47 W CA -0.544 56.849 57.345 0.080 0.000 1.211 47 W CB 1.837 31.327 29.460 0.051 0.000 1.305 47 W HN 0.836 nan 8.180 nan 0.000 0.476 48 D N 2.751 122.751 120.400 -0.667 0.000 2.395 48 D HA 0.188 4.828 4.640 -0.000 0.000 0.213 48 D C 1.412 177.233 176.300 -0.799 0.000 1.110 48 D CA 0.405 54.066 54.000 -0.564 0.000 0.835 48 D CB 0.250 40.862 40.800 -0.312 0.000 0.965 48 D HN 0.744 nan 8.370 nan 0.000 0.505 49 G N 1.109 108.930 108.800 -1.631 0.000 2.232 49 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.226 49 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.226 49 G C 0.776 175.174 174.900 -0.837 0.000 0.996 49 G CA 0.418 44.983 45.100 -0.892 0.000 0.626 49 G HN 0.540 nan 8.290 nan 0.000 0.509 50 E N -0.955 118.601 120.200 -1.074 0.000 2.555 50 E HA 0.242 4.592 4.350 -0.000 0.000 0.209 50 E C 0.739 177.077 176.600 -0.436 0.000 0.847 50 E CA 0.854 56.917 56.400 -0.562 0.000 1.438 50 E CB 0.637 30.223 29.700 -0.191 0.000 1.420 50 E HN 0.861 nan 8.360 nan 0.000 0.755 51 T N -1.079 113.166 114.554 -0.514 0.000 2.896 51 T HA 0.644 4.994 4.350 -0.000 0.000 0.297 51 T C -0.823 173.853 174.700 -0.040 0.000 1.108 51 T CA -0.814 61.233 62.100 -0.088 0.000 1.004 51 T CB 1.343 70.228 68.868 0.028 0.000 1.159 51 T HN 0.012 nan 8.240 nan 0.000 0.499 52 F N 0.765 120.918 119.950 0.338 0.000 2.379 52 F HA 0.709 5.236 4.527 -0.000 0.000 0.332 52 F C -0.033 175.946 175.800 0.297 0.000 1.096 52 F CA -1.194 57.026 58.000 0.367 0.000 1.105 52 F CB 1.325 40.488 39.000 0.272 0.000 1.189 52 F HN 0.432 nan 8.300 nan 0.000 0.515 53 L N 4.292 125.849 121.223 0.556 0.000 2.356 53 L HA 0.784 5.124 4.340 -0.000 0.000 0.277 53 L C -0.706 176.559 176.870 0.659 0.000 0.996 53 L CA -0.630 54.505 54.840 0.491 0.000 0.822 53 L CB 1.452 43.744 42.059 0.388 0.000 1.256 53 L HN 0.497 nan 8.230 nan 0.000 0.413 54 V N 1.723 121.971 119.914 0.557 0.000 3.155 54 V HA 1.083 5.203 4.120 -0.000 0.000 0.313 54 V C -0.736 175.598 176.094 0.400 0.000 1.162 54 V CA -0.320 62.333 62.300 0.588 0.000 1.048 54 V CB 1.567 33.664 31.823 0.456 0.000 1.092 54 V HN 1.082 nan 8.190 nan 0.000 0.447 55 A N 0.336 123.398 122.820 0.402 0.000 2.488 55 A HA 0.896 5.216 4.320 -0.000 0.000 0.298 55 A C -0.542 177.295 177.584 0.422 0.000 1.044 55 A CA -0.056 52.106 52.037 0.210 0.000 0.693 55 A CB 1.849 20.685 19.000 -0.274 0.000 1.272 55 A HN 1.554 nan 8.150 nan 0.000 0.402 56 T N 1.558 116.272 114.554 0.267 0.000 2.853 56 T HA 0.696 5.046 4.350 -0.000 0.000 0.311 56 T C -3.134 171.280 174.700 -0.476 0.000 1.307 56 T CA -1.232 60.856 62.100 -0.020 0.000 1.019 56 T CB 1.797 70.696 68.868 0.052 0.000 1.264 56 T HN 0.326 nan 8.240 nan 0.000 0.497 57 P HA 0.216 nan 4.420 nan 0.000 0.265 57 P C 0.190 177.345 177.300 -0.241 0.000 1.193 57 P CA 0.060 62.751 63.100 -0.682 0.000 0.765 57 P CB 0.395 31.800 31.700 -0.492 0.000 0.823 58 A N 4.291 127.031 122.820 -0.132 0.000 1.978 58 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 58 A C 1.928 179.498 177.584 -0.023 0.000 1.170 58 A CA 2.150 54.181 52.037 -0.011 0.000 0.636 58 A CB -1.351 17.647 19.000 -0.003 0.000 0.810 58 A HN 0.551 nan 8.150 nan 0.000 0.448 59 A N 0.023 122.805 122.820 -0.063 0.000 2.275 59 A HA 0.387 4.707 4.320 -0.000 0.000 0.212 59 A C 1.324 178.851 177.584 -0.094 0.000 1.201 59 A CA 0.659 52.660 52.037 -0.061 0.000 0.843 59 A CB -0.688 18.283 19.000 -0.047 0.000 0.873 59 A HN 0.749 nan 8.150 nan 0.000 0.492 60 S N -0.142 115.481 115.700 -0.129 0.000 2.579 60 S HA 0.244 4.714 4.470 -0.000 0.000 0.275 60 S C -1.633 172.825 174.600 -0.236 0.000 1.345 60 S CA -0.647 57.449 58.200 -0.173 0.000 1.031 60 S CB 0.572 63.665 63.200 -0.179 0.000 0.892 60 S HN 0.072 nan 8.310 nan 0.000 0.529 61 P HA -0.116 nan 4.420 nan 0.000 0.216 61 P C 1.507 178.530 177.300 -0.462 0.000 1.154 61 P CA 1.653 64.430 63.100 -0.539 0.000 0.865 61 P CB -0.297 30.678 31.700 -1.209 0.000 0.789 62 T N -1.217 113.063 114.554 -0.456 0.000 2.708 62 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 62 T C 2.002 176.539 174.700 -0.271 0.000 1.037 62 T CA 1.809 63.741 62.100 -0.281 0.000 1.146 62 T CB -1.401 67.370 68.868 -0.161 0.000 0.865 62 T HN 0.189 nan 8.240 nan 0.000 0.435 63 G N 1.533 110.212 108.800 -0.201 0.000 2.491 63 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 63 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 63 G C 1.711 176.577 174.900 -0.057 0.000 1.180 63 G CA 0.738 45.789 45.100 -0.082 0.000 0.774 63 G HN 0.413 nan 8.290 nan 0.000 0.562 64 R N 0.132 120.583 120.500 -0.083 0.000 2.083 64 R HA -0.081 4.259 4.340 -0.000 0.000 0.237 64 R C 2.527 178.782 176.300 -0.075 0.000 1.137 64 R CA 1.459 57.524 56.100 -0.059 0.000 0.951 64 R CB -0.303 29.950 30.300 -0.079 0.000 0.851 64 R HN 0.291 nan 8.270 nan 0.000 0.434 65 N N 0.654 119.278 118.700 -0.128 0.000 2.188 65 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 65 N C 1.860 177.291 175.510 -0.132 0.000 1.018 65 N CA 1.073 54.058 53.050 -0.109 0.000 0.858 65 N CB -0.197 38.228 38.487 -0.104 0.000 0.989 65 N HN 0.204 nan 8.380 nan 0.000 0.426 66 L N 0.232 121.298 121.223 -0.261 0.000 2.056 66 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 66 L C 2.231 179.041 176.870 -0.101 0.000 1.078 66 L CA 0.795 55.412 54.840 -0.370 0.000 0.749 66 L CB -0.386 41.021 42.059 -1.087 0.000 0.901 66 L HN 0.071 nan 8.230 nan 0.000 0.433 67 S N -0.240 115.485 115.700 0.042 0.000 2.356 67 S HA -0.194 4.276 4.470 -0.000 0.000 0.223 67 S C 1.832 176.483 174.600 0.085 0.000 1.032 67 S CA 1.476 59.793 58.200 0.195 0.000 1.005 67 S CB -0.128 63.191 63.200 0.199 0.000 0.867 67 S HN 0.457 nan 8.310 nan 0.000 0.449 68 E N -0.129 120.089 120.200 0.030 0.000 2.250 68 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 68 E C 2.129 178.736 176.600 0.012 0.000 0.986 68 E CA 1.298 57.709 56.400 0.019 0.000 0.849 68 E CB 0.101 29.804 29.700 0.004 0.000 0.797 68 E HN 0.668 nan 8.360 nan 0.000 0.482 69 T N -4.125 110.430 114.554 0.001 0.000 2.978 69 T HA 0.234 4.584 4.350 -0.000 0.000 0.248 69 T C 1.732 176.436 174.700 0.006 0.000 1.018 69 T CA 0.464 62.564 62.100 -0.001 0.000 1.026 69 T CB 0.583 69.443 68.868 -0.012 0.000 1.032 69 T HN 0.189 nan 8.240 nan 0.000 0.485 70 G N 2.171 110.975 108.800 0.006 0.000 2.186 70 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.266 70 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.266 70 G C 0.123 175.027 174.900 0.006 0.000 0.982 70 G CA 0.381 45.494 45.100 0.022 0.000 0.670 70 G HN 0.724 nan 8.290 nan 0.000 0.533 71 R N -0.822 119.670 120.500 -0.014 0.000 2.460 71 R HA 0.732 5.072 4.340 -0.000 0.000 0.303 71 R C -0.839 175.444 176.300 -0.029 0.000 0.968 71 R CA -0.512 55.581 56.100 -0.012 0.000 0.889 71 R CB 2.656 32.952 30.300 -0.007 0.000 1.123 71 R HN 0.338 nan 8.270 nan 0.000 0.455 72 V N 3.049 122.949 119.914 -0.023 0.000 3.048 72 V HA 0.492 4.612 4.120 -0.000 0.000 0.303 72 V C -1.596 174.480 176.094 -0.031 0.000 1.214 72 V CA -0.904 61.374 62.300 -0.035 0.000 0.984 72 V CB 2.444 34.234 31.823 -0.056 0.000 1.054 72 V HN 0.667 nan 8.190 nan 0.000 0.430 73 R N 5.508 125.991 120.500 -0.029 0.000 2.562 73 R HA 0.680 5.020 4.340 -0.000 0.000 0.298 73 R C -1.331 174.939 176.300 -0.050 0.000 0.961 73 R CA -0.584 55.497 56.100 -0.031 0.000 0.881 73 R CB 1.648 31.944 30.300 -0.007 0.000 1.159 73 R HN 0.699 nan 8.270 nan 0.000 0.450 74 L N 1.024 122.186 121.223 -0.102 0.000 2.322 74 L HA 0.615 4.955 4.340 -0.000 0.000 0.281 74 L C 0.729 177.552 176.870 -0.078 0.000 1.014 74 L CA -0.994 53.760 54.840 -0.142 0.000 0.815 74 L CB 2.205 44.031 42.059 -0.389 0.000 1.247 74 L HN 0.646 nan 8.230 nan 0.000 0.421 75 G N 4.284 113.096 108.800 0.019 0.000 2.437 75 G HA2 0.725 4.685 3.960 -0.000 0.000 0.315 75 G HA3 0.725 4.685 3.960 -0.000 0.000 0.315 75 G C -0.808 174.139 174.900 0.078 0.000 1.210 75 G CA -0.258 44.877 45.100 0.057 0.000 0.943 75 G HN 0.429 nan 8.290 nan 0.000 0.471 76 I N 1.671 122.246 120.570 0.008 0.000 2.608 76 I HA 0.751 4.920 4.170 -0.000 0.000 0.295 76 I C 0.622 176.747 176.117 0.014 0.000 1.049 76 I CA -0.258 61.055 61.300 0.022 0.000 1.063 76 I CB 2.210 40.198 38.000 -0.019 0.000 1.248 76 I HN 0.937 nan 8.210 nan 0.000 0.424 77 G N 5.569 114.390 108.800 0.035 0.000 2.710 77 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.668 77 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.668 77 G C -3.070 171.834 174.900 0.007 0.000 1.320 77 G CA -1.266 43.841 45.100 0.010 0.000 0.860 77 G HN 0.427 nan 8.290 nan 0.000 0.538 78 P HA 0.234 nan 4.420 nan 0.000 0.269 78 P C 1.431 178.695 177.300 -0.059 0.000 1.215 78 P CA 0.611 63.700 63.100 -0.018 0.000 0.780 78 P CB 0.400 32.086 31.700 -0.024 0.000 0.898 79 T N -1.142 113.379 114.554 -0.054 0.000 2.962 79 T HA -0.074 4.276 4.350 -0.000 0.000 0.270 79 T C 1.099 175.705 174.700 -0.157 0.000 1.088 79 T CA 0.827 62.863 62.100 -0.107 0.000 1.127 79 T CB -0.293 68.534 68.868 -0.069 0.000 0.883 79 T HN 0.222 nan 8.240 nan 0.000 0.493 80 R N 0.935 121.369 120.500 -0.110 0.000 2.427 80 R HA 0.301 4.640 4.340 -0.000 0.000 0.262 80 R C -0.249 175.984 176.300 -0.111 0.000 0.943 80 R CA 0.130 56.167 56.100 -0.105 0.000 1.081 80 R CB 0.040 30.311 30.300 -0.047 0.000 1.166 80 R HN 0.401 nan 8.270 nan 0.000 0.534 81 D N 0.905 121.226 120.400 -0.133 0.000 3.118 81 D HA 0.096 4.736 4.640 -0.000 0.000 0.259 81 D C -0.967 175.252 176.300 -0.135 0.000 1.292 81 D CA -0.406 53.528 54.000 -0.111 0.000 0.784 81 D CB -0.058 40.709 40.800 -0.055 0.000 1.413 81 D HN 0.003 nan 8.370 nan 0.000 0.583 82 L N -1.044 120.034 121.223 -0.242 0.000 2.352 82 L HA 0.917 5.257 4.340 -0.000 0.000 0.269 82 L C -0.901 175.850 176.870 -0.198 0.000 1.034 82 L CA -0.871 53.816 54.840 -0.254 0.000 0.806 82 L CB 1.751 43.547 42.059 -0.438 0.000 1.244 82 L HN -0.126 nan 8.230 nan 0.000 0.447 83 V N 2.900 122.741 119.914 -0.123 0.000 2.483 83 V HA 0.542 4.662 4.120 -0.000 0.000 0.297 83 V C -0.905 175.159 176.094 -0.050 0.000 1.027 83 V CA -0.324 61.948 62.300 -0.047 0.000 0.855 83 V CB 1.536 33.349 31.823 -0.017 0.000 0.995 83 V HN 0.703 nan 8.190 nan 0.000 0.424 84 L N 6.459 127.686 121.223 0.007 0.000 2.349 84 L HA 0.741 5.081 4.340 -0.000 0.000 0.278 84 L C -0.593 176.300 176.870 0.038 0.000 0.996 84 L CA -0.205 54.650 54.840 0.025 0.000 0.825 84 L CB 1.956 44.082 42.059 0.111 0.000 1.243 84 L HN 0.448 nan 8.230 nan 0.000 0.412 85 V N 4.354 124.253 119.914 -0.025 0.000 2.448 85 V HA 0.461 4.581 4.120 -0.000 0.000 0.295 85 V C -0.182 175.893 176.094 -0.033 0.000 1.025 85 V CA -0.782 61.498 62.300 -0.033 0.000 0.859 85 V CB 1.694 33.454 31.823 -0.105 0.000 0.988 85 V HN 0.765 nan 8.190 nan 0.000 0.431 86 E N 3.235 123.431 120.200 -0.005 0.000 2.134 86 E HA 0.658 5.008 4.350 -0.000 0.000 0.278 86 E C -0.093 176.510 176.600 0.004 0.000 0.959 86 E CA -0.267 56.131 56.400 -0.004 0.000 0.783 86 E CB 1.473 31.176 29.700 0.005 0.000 1.095 86 E HN 0.873 nan 8.360 nan 0.000 0.399 87 G N 1.881 110.683 108.800 0.004 0.000 2.680 87 G HA2 0.513 4.473 3.960 -0.000 0.000 0.290 87 G HA3 0.513 4.473 3.960 -0.000 0.000 0.290 87 G C -0.929 173.992 174.900 0.034 0.000 1.355 87 G CA -0.688 44.433 45.100 0.034 0.000 0.903 87 G HN 0.486 nan 8.290 nan 0.000 0.474 88 T N -2.149 112.440 114.554 0.057 0.000 2.829 88 T HA 0.758 5.108 4.350 -0.000 0.000 0.280 88 T C -0.191 174.563 174.700 0.090 0.000 0.999 88 T CA -0.364 61.771 62.100 0.057 0.000 0.983 88 T CB 1.818 70.716 68.868 0.050 0.000 0.968 88 T HN 1.357 nan 8.240 nan 0.000 0.446 89 A N 3.802 126.678 122.820 0.093 0.000 2.330 89 A HA 0.803 5.123 4.320 -0.000 0.000 0.327 89 A C -0.604 177.108 177.584 0.214 0.000 1.155 89 A CA -0.947 51.187 52.037 0.161 0.000 0.803 89 A CB 0.756 19.815 19.000 0.098 0.000 1.208 89 A HN 0.929 nan 8.150 nan 0.000 0.477 90 L N 3.809 125.184 121.223 0.253 0.000 2.365 90 L HA 0.512 4.852 4.340 -0.000 0.000 0.273 90 L C -2.314 174.660 176.870 0.173 0.000 1.000 90 L CA -2.173 52.786 54.840 0.199 0.000 0.819 90 L CB 2.890 45.012 42.059 0.104 0.000 1.284 90 L HN 0.516 nan 8.230 nan 0.000 0.418 91 P HA 0.319 nan 4.420 nan 0.000 0.279 91 P C -1.314 175.848 177.300 -0.229 0.000 1.239 91 P CA -0.280 62.607 63.100 -0.354 0.000 0.789 91 P CB 1.290 32.854 31.700 -0.227 0.000 0.933 92 L N 2.410 123.466 121.223 -0.278 0.000 2.376 92 L HA 0.335 4.675 4.340 -0.000 0.000 0.275 92 L C 0.606 177.434 176.870 -0.070 0.000 0.987 92 L CA -0.909 53.853 54.840 -0.130 0.000 0.828 92 L CB 1.874 43.866 42.059 -0.112 0.000 1.249 92 L HN 0.214 nan 8.230 nan 0.000 0.409 93 E N 3.476 123.644 120.200 -0.052 0.000 2.415 93 E HA 0.015 4.365 4.350 -0.000 0.000 0.263 93 E C -1.671 174.961 176.600 0.053 0.000 0.995 93 E CA -1.316 55.082 56.400 -0.004 0.000 0.915 93 E CB 1.021 30.710 29.700 -0.017 0.000 0.951 93 E HN 0.342 nan 8.360 nan 0.000 0.449 94 P HA -0.159 nan 4.420 nan 0.000 0.216 94 P C 0.949 178.284 177.300 0.058 0.000 1.150 94 P CA 1.565 64.792 63.100 0.211 0.000 0.837 94 P CB 0.242 32.060 31.700 0.196 0.000 0.786 95 A N -0.591 122.246 122.820 0.028 0.000 2.121 95 A HA 0.047 4.366 4.320 -0.000 0.000 0.218 95 A C 2.191 179.761 177.584 -0.022 0.000 1.154 95 A CA 1.712 53.750 52.037 0.002 0.000 0.679 95 A CB -1.396 17.606 19.000 0.003 0.000 0.795 95 A HN 0.321 nan 8.150 nan 0.000 0.458 96 G N -1.474 107.304 108.800 -0.037 0.000 3.044 96 G HA2 0.371 4.331 3.960 -0.000 0.000 0.223 96 G HA3 0.371 4.331 3.960 -0.000 0.000 0.223 96 G C 0.309 175.154 174.900 -0.092 0.000 1.123 96 G CA -0.223 44.844 45.100 -0.055 0.000 0.765 96 G HN 0.343 nan 8.290 nan 0.000 0.546 97 L N 2.236 123.378 121.223 -0.136 0.000 2.499 97 L HA 0.339 4.679 4.340 -0.000 0.000 0.273 97 L C -1.882 174.886 176.870 -0.170 0.000 1.195 97 L CA -1.483 53.219 54.840 -0.230 0.000 0.882 97 L CB 0.411 42.198 42.059 -0.453 0.000 1.133 97 L HN -0.113 nan 8.230 nan 0.000 0.483 98 P HA -0.015 nan 4.420 nan 0.000 0.264 98 P C -0.074 177.162 177.300 -0.107 0.000 1.179 98 P CA 0.032 63.067 63.100 -0.109 0.000 0.763 98 P CB 0.501 32.142 31.700 -0.098 0.000 0.806 99 D N 2.322 122.678 120.400 -0.074 0.000 2.104 99 D HA -0.121 4.518 4.640 -0.000 0.000 0.194 99 D C 2.180 178.449 176.300 -0.053 0.000 0.994 99 D CA 2.043 56.008 54.000 -0.058 0.000 0.830 99 D CB -0.711 40.066 40.800 -0.039 0.000 0.959 99 D HN 0.545 nan 8.370 nan 0.000 0.452 100 G N 0.371 109.142 108.800 -0.048 0.000 2.418 100 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 100 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 100 G C 1.865 176.743 174.900 -0.038 0.000 1.158 100 G CA 0.816 45.894 45.100 -0.037 0.000 0.771 100 G HN 0.237 nan 8.290 nan 0.000 0.545 101 V N 1.654 121.531 119.914 -0.063 0.000 2.261 101 V HA -0.081 4.039 4.120 -0.000 0.000 0.246 101 V C 3.187 179.244 176.094 -0.061 0.000 1.047 101 V CA 2.037 64.297 62.300 -0.068 0.000 1.015 101 V CB -1.196 30.556 31.823 -0.118 0.000 0.642 101 V HN 0.426 nan 8.190 nan 0.000 0.446 102 G N -0.216 108.504 108.800 -0.133 0.000 2.469 102 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 102 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 102 G C 1.258 176.183 174.900 0.042 0.000 1.150 102 G CA 1.279 46.319 45.100 -0.100 0.000 0.763 102 G HN 0.510 nan 8.290 nan 0.000 0.561 103 D N -0.018 120.390 120.400 0.014 0.000 2.117 103 D HA -0.048 4.592 4.640 -0.000 0.000 0.198 103 D C 2.796 179.120 176.300 0.039 0.000 0.982 103 D CA 1.444 55.460 54.000 0.025 0.000 0.828 103 D CB -0.632 40.170 40.800 0.003 0.000 0.967 103 D HN 0.231 nan 8.370 nan 0.000 0.464 104 T N 0.663 115.240 114.554 0.038 0.000 2.746 104 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 104 T C 1.739 176.477 174.700 0.063 0.000 1.039 104 T CA 0.635 62.757 62.100 0.036 0.000 1.142 104 T CB -0.503 68.381 68.868 0.026 0.000 0.866 104 T HN 0.118 nan 8.240 nan 0.000 0.444 105 F N 2.275 122.210 119.950 -0.025 0.000 2.065 105 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 105 F C 2.475 178.247 175.800 -0.048 0.000 1.112 105 F CA 1.373 59.368 58.000 -0.008 0.000 1.212 105 F CB -0.578 38.441 39.000 0.031 0.000 0.975 105 F HN 0.148 nan 8.300 nan 0.000 0.476 106 A N -0.215 122.685 122.820 0.133 0.000 1.933 106 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 106 A C 2.008 179.566 177.584 -0.043 0.000 1.175 106 A CA 1.818 53.867 52.037 0.021 0.000 0.628 106 A CB -1.081 17.961 19.000 0.069 0.000 0.814 106 A HN 0.420 nan 8.150 nan 0.000 0.444 107 E N -0.494 119.687 120.200 -0.032 0.000 2.072 107 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 107 E C 2.192 178.746 176.600 -0.076 0.000 0.985 107 E CA 1.557 57.933 56.400 -0.039 0.000 0.801 107 E CB -0.339 29.348 29.700 -0.022 0.000 0.750 107 E HN 0.734 nan 8.360 nan 0.000 0.452 108 K N 0.625 120.950 120.400 -0.125 0.000 2.062 108 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 108 K C 2.230 178.709 176.600 -0.201 0.000 1.051 108 K CA 2.081 58.273 56.287 -0.158 0.000 0.941 108 K CB -0.490 31.905 32.500 -0.175 0.000 0.719 108 K HN 0.424 nan 8.250 nan 0.000 0.440 109 T N -4.724 109.656 114.554 -0.289 0.000 2.990 109 T HA 0.273 4.623 4.350 -0.000 0.000 0.250 109 T C 1.361 176.061 174.700 -0.001 0.000 1.041 109 T CA 0.467 62.436 62.100 -0.218 0.000 1.010 109 T CB 0.303 68.910 68.868 -0.435 0.000 1.003 109 T HN 0.333 nan 8.240 nan 0.000 0.499 110 G N 1.641 110.438 108.800 -0.004 0.000 2.176 110 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.253 110 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.253 110 G C -0.099 174.932 174.900 0.218 0.000 0.979 110 G CA 0.349 45.498 45.100 0.082 0.000 0.641 110 G HN 1.065 nan 8.290 nan 0.000 0.530 111 F N -0.742 119.206 119.950 -0.003 0.000 2.629 111 F HA 0.836 5.363 4.527 -0.000 0.000 0.316 111 F C -1.145 174.740 175.800 0.142 0.000 1.081 111 F CA -2.482 55.544 58.000 0.044 0.000 0.954 111 F CB 1.710 40.723 39.000 0.021 0.000 1.337 111 F HN -0.064 nan 8.300 nan 0.000 0.474 112 D N 2.251 122.654 120.400 0.006 0.000 2.389 112 D HA 0.433 5.073 4.640 -0.000 0.000 0.256 112 D C -2.202 174.011 176.300 -0.145 0.000 1.239 112 D CA -2.296 51.663 54.000 -0.069 0.000 0.925 112 D CB 1.850 42.659 40.800 0.015 0.000 1.145 112 D HN 0.196 nan 8.370 nan 0.000 0.542 113 P HA -0.161 nan 4.420 nan 0.000 0.217 113 P C 0.999 178.180 177.300 -0.199 0.000 1.148 113 P CA 1.135 63.952 63.100 -0.470 0.000 0.834 113 P CB 0.365 31.579 31.700 -0.810 0.000 0.783 114 R N -1.120 119.355 120.500 -0.041 0.000 2.152 114 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 114 R C 2.289 178.583 176.300 -0.010 0.000 1.117 114 R CA 0.989 57.099 56.100 0.015 0.000 0.981 114 R CB -0.669 29.656 30.300 0.041 0.000 0.870 114 R HN 0.047 nan 8.270 nan 0.000 0.451 115 R N -0.440 120.043 120.500 -0.028 0.000 2.280 115 R HA 0.244 4.584 4.340 -0.000 0.000 0.195 115 R C 0.388 176.675 176.300 -0.022 0.000 0.935 115 R CA 0.100 56.192 56.100 -0.015 0.000 1.033 115 R CB -0.400 29.898 30.300 -0.003 0.000 0.964 115 R HN -0.017 nan 8.270 nan 0.000 0.489 116 L N 1.591 122.777 121.223 -0.062 0.000 2.397 116 L HA 0.218 4.558 4.340 -0.000 0.000 0.271 116 L C 2.220 179.096 176.870 0.009 0.000 1.148 116 L CA 0.487 55.295 54.840 -0.053 0.000 0.825 116 L CB 0.910 42.861 42.059 -0.181 0.000 1.117 116 L HN 0.577 nan 8.230 nan 0.000 0.456 117 T N -2.026 112.551 114.554 0.038 0.000 2.937 117 T HA -0.068 4.282 4.350 -0.000 0.000 0.260 117 T C 0.993 175.743 174.700 0.084 0.000 1.051 117 T CA 0.545 62.676 62.100 0.051 0.000 1.141 117 T CB -0.362 68.530 68.868 0.039 0.000 0.879 117 T HN 0.587 nan 8.240 nan 0.000 0.459 118 T N 3.443 118.073 114.554 0.126 0.000 2.933 118 T HA 0.150 4.500 4.350 -0.000 0.000 0.306 118 T C 0.262 175.106 174.700 0.240 0.000 1.045 118 T CA 0.129 62.333 62.100 0.173 0.000 1.143 118 T CB 0.539 69.546 68.868 0.230 0.000 1.003 118 T HN 0.433 nan 8.240 nan 0.000 0.540 119 S N 3.534 119.317 115.700 0.139 0.000 2.429 119 S HA 0.232 4.702 4.470 -0.000 0.000 0.292 119 S C -0.767 173.901 174.600 0.114 0.000 1.183 119 S CA -0.489 57.781 58.200 0.117 0.000 1.088 119 S CB -0.374 62.854 63.200 0.046 0.000 1.018 119 S HN 0.474 nan 8.310 nan 0.000 0.511 120 Y N 3.796 124.078 120.300 -0.031 0.000 2.419 120 Y HA 0.602 5.152 4.550 -0.000 0.000 0.328 120 Y C 0.283 176.117 175.900 -0.109 0.000 1.162 120 Y CA -0.858 57.204 58.100 -0.064 0.000 1.174 120 Y CB 1.225 39.610 38.460 -0.125 0.000 1.228 120 Y HN 0.493 nan 8.280 nan 0.000 0.473 121 L N 2.391 123.598 121.223 -0.027 0.000 2.362 121 L HA 0.449 4.789 4.340 -0.000 0.000 0.271 121 L C -1.184 175.536 176.870 -0.250 0.000 1.002 121 L CA -1.062 53.669 54.840 -0.182 0.000 0.818 121 L CB 1.451 43.278 42.059 -0.386 0.000 1.298 121 L HN 0.526 nan 8.230 nan 0.000 0.420 122 Y N 1.267 121.400 120.300 -0.279 0.000 2.301 122 Y HA 0.385 4.935 4.550 -0.000 0.000 0.328 122 Y C -0.416 175.186 175.900 -0.497 0.000 1.242 122 Y CA 0.166 58.112 58.100 -0.256 0.000 1.323 122 Y CB 0.673 38.974 38.460 -0.266 0.000 1.266 122 Y HN 0.204 nan 8.280 nan 0.000 0.527 123 F N 1.099 121.159 119.950 0.182 0.000 2.518 123 F HA 0.467 4.994 4.527 -0.000 0.000 0.323 123 F C -0.050 175.849 175.800 0.165 0.000 1.129 123 F CA -1.095 56.990 58.000 0.141 0.000 0.920 123 F CB 1.661 40.728 39.000 0.111 0.000 1.160 123 F HN 0.270 nan 8.300 nan 0.000 0.440 124 R N 4.022 124.683 120.500 0.268 0.000 2.265 124 R HA 0.682 5.022 4.340 -0.000 0.000 0.319 124 R C -1.294 175.157 176.300 0.251 0.000 1.006 124 R CA -0.309 55.928 56.100 0.229 0.000 0.880 124 R CB 0.589 30.965 30.300 0.126 0.000 1.077 124 R HN 0.732 nan 8.270 nan 0.000 0.454 125 I N 3.068 123.813 120.570 0.292 0.000 2.362 125 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 125 I C -0.393 175.901 176.117 0.296 0.000 0.994 125 I CA -0.455 61.006 61.300 0.268 0.000 1.158 125 I CB 2.187 40.340 38.000 0.254 0.000 1.315 125 I HN 0.565 nan 8.210 nan 0.000 0.451 126 S N 7.850 123.671 115.700 0.201 0.000 2.438 126 S HA 0.385 4.855 4.470 -0.000 0.000 0.293 126 S C -2.406 172.295 174.600 0.169 0.000 1.141 126 S CA -1.236 57.066 58.200 0.170 0.000 1.080 126 S CB 0.880 64.138 63.200 0.097 0.000 0.978 126 S HN 0.318 nan 8.310 nan 0.000 0.479 127 P HA 0.289 nan 4.420 nan 0.000 0.271 127 P C 0.389 177.700 177.300 0.019 0.000 1.220 127 P CA -0.390 62.795 63.100 0.141 0.000 0.768 127 P CB 0.714 32.517 31.700 0.172 0.000 0.848 128 R N 2.406 122.906 120.500 -0.001 0.000 2.194 128 R HA 0.230 4.570 4.340 -0.000 0.000 0.194 128 R C 0.543 176.807 176.300 -0.060 0.000 0.985 128 R CA 0.741 56.822 56.100 -0.032 0.000 1.104 128 R CB 0.187 30.482 30.300 -0.008 0.000 1.092 128 R HN 0.466 nan 8.270 nan 0.000 0.555 129 R N 0.816 121.291 120.500 -0.042 0.000 2.750 129 R HA 0.609 4.949 4.340 -0.000 0.000 0.281 129 R C -0.877 175.405 176.300 -0.030 0.000 0.972 129 R CA -0.826 55.250 56.100 -0.041 0.000 0.912 129 R CB 2.561 32.856 30.300 -0.008 0.000 1.187 129 R HN -0.196 nan 8.270 nan 0.000 0.464 130 V N 2.504 122.407 119.914 -0.020 0.000 2.623 130 V HA 0.323 4.443 4.120 -0.000 0.000 0.304 130 V C -0.810 175.360 176.094 0.126 0.000 1.054 130 V CA -0.864 61.462 62.300 0.043 0.000 0.882 130 V CB 2.093 33.924 31.823 0.012 0.000 1.002 130 V HN 0.669 nan 8.190 nan 0.000 0.424 131 Q N 2.545 122.455 119.800 0.185 0.000 2.377 131 Q HA 0.904 5.244 4.340 -0.000 0.000 0.271 131 Q C -0.632 175.571 176.000 0.338 0.000 1.077 131 Q CA -0.520 55.459 55.803 0.293 0.000 0.820 131 Q CB 2.740 31.710 28.738 0.386 0.000 1.347 131 Q HN 0.998 nan 8.270 nan 0.000 0.444 132 A N 2.093 125.151 122.820 0.397 0.000 2.437 132 A HA 0.809 5.129 4.320 -0.000 0.000 0.293 132 A C -2.107 175.719 177.584 0.404 0.000 1.038 132 A CA -0.611 51.583 52.037 0.263 0.000 0.708 132 A CB 0.652 19.752 19.000 0.166 0.000 1.251 132 A HN 0.763 nan 8.150 nan 0.000 0.409 133 W N 2.898 124.214 121.300 0.028 0.000 3.419 133 W HA 0.691 5.351 4.660 -0.000 0.000 0.298 133 W C 0.053 176.583 176.519 0.018 0.000 1.260 133 W CA -0.836 56.522 57.345 0.022 0.000 1.199 133 W CB 0.733 30.205 29.460 0.019 0.000 1.349 133 W HN 0.607 nan 8.180 nan 0.000 0.557 134 R N 1.063 121.630 120.500 0.112 0.000 2.023 134 R HA 0.414 4.754 4.340 -0.000 0.000 0.217 134 R C 0.764 177.150 176.300 0.143 0.000 1.255 134 R CA 1.231 57.340 56.100 0.015 0.000 0.981 134 R CB -1.234 29.084 30.300 0.030 0.000 0.853 134 R HN 0.716 nan 8.270 nan 0.000 0.463 135 E N 0.150 120.484 120.200 0.223 0.000 2.396 135 E HA 0.628 4.978 4.350 -0.000 0.000 0.251 135 E C 0.941 177.679 176.600 0.229 0.000 0.949 135 E CA -0.003 56.525 56.400 0.213 0.000 0.834 135 E CB 0.352 30.117 29.700 0.109 0.000 1.309 135 E HN 0.271 nan 8.360 nan 0.000 0.405 136 A N 0.521 123.423 122.820 0.138 0.000 1.986 136 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 136 A C 1.899 179.509 177.584 0.043 0.000 1.171 136 A CA 2.398 54.475 52.037 0.067 0.000 0.640 136 A CB -0.997 nan 19.000 nan 0.000 0.811 136 A HN 0.847 nan 8.150 nan 0.000 0.451 137 N N 0.072 118.809 118.700 0.062 0.000 2.133 137 N HA -0.242 4.498 4.740 -0.000 0.000 0.193 137 N C 1.048 176.589 175.510 0.051 0.000 1.012 137 N CA 1.955 55.035 53.050 0.049 0.000 0.871 137 N CB -0.429 38.089 38.487 0.053 0.000 1.011 137 N HN 0.698 nan 8.380 nan 0.000 0.435 138 E N -0.358 119.896 120.200 0.090 0.000 2.526 138 E HA 0.217 4.567 4.350 -0.000 0.000 0.208 138 E C 1.791 178.401 176.600 0.017 0.000 0.997 138 E CA -0.332 56.132 56.400 0.106 0.000 0.961 138 E CB 0.352 30.175 29.700 0.205 0.000 1.030 138 E HN 0.298 nan 8.360 nan 0.000 0.483 139 L N 0.733 121.880 121.223 -0.126 0.000 2.043 139 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 139 L C 2.630 179.356 176.870 -0.240 0.000 1.075 139 L CA 1.378 55.991 54.840 -0.379 0.000 0.752 139 L CB -0.397 41.450 42.059 -0.355 0.000 0.891 139 L HN 0.147 nan 8.230 nan 0.000 0.432 140 S N -0.285 115.342 115.700 -0.122 0.000 2.356 140 S HA -0.115 4.355 4.470 -0.000 0.000 0.223 140 S C 1.607 176.175 174.600 -0.054 0.000 1.032 140 S CA 1.367 59.517 58.200 -0.083 0.000 1.005 140 S CB -0.302 62.870 63.200 -0.047 0.000 0.867 140 S HN 0.494 nan 8.310 nan 0.000 0.449 141 G N 0.995 109.782 108.800 -0.021 0.000 3.609 141 G HA2 0.195 4.155 3.960 -0.000 0.000 0.280 141 G HA3 0.195 4.155 3.960 -0.000 0.000 0.280 141 G C 1.023 175.947 174.900 0.040 0.000 1.155 141 G CA -0.140 44.968 45.100 0.013 0.000 0.876 141 G HN 0.684 nan 8.290 nan 0.000 0.535 142 R N -0.101 120.404 120.500 0.008 0.000 2.189 142 R HA 0.080 4.420 4.340 -0.000 0.000 0.218 142 R C 0.745 177.115 176.300 0.116 0.000 1.074 142 R CA 0.330 56.479 56.100 0.081 0.000 0.991 142 R CB -0.017 30.240 30.300 -0.071 0.000 0.883 142 R HN 0.319 nan 8.270 nan 0.000 0.457 143 E N 1.741 121.975 120.200 0.057 0.000 2.129 143 E HA 0.151 4.501 4.350 -0.000 0.000 0.283 143 E C -0.706 175.960 176.600 0.110 0.000 1.080 143 E CA -0.231 56.211 56.400 0.071 0.000 0.867 143 E CB 0.593 30.307 29.700 0.023 0.000 1.056 143 E HN 0.249 nan 8.360 nan 0.000 0.404 147 D N 2.679 123.054 120.400 -0.043 0.000 2.689 147 D HA -0.167 4.473 4.640 -0.000 0.000 0.237 147 D C 0.750 177.019 176.300 -0.052 0.000 1.148 147 D CA 2.268 56.247 54.000 -0.035 0.000 0.656 147 D CB -1.172 39.617 40.800 -0.018 0.000 1.050 147 D HN 1.071 nan 8.370 nan 0.000 0.426 148 G N -0.412 108.336 108.800 -0.087 0.000 2.168 148 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.263 148 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.263 148 G C 0.091 174.893 174.900 -0.164 0.000 0.977 148 G CA 0.652 45.683 45.100 -0.115 0.000 0.659 148 G HN 0.603 nan 8.290 nan 0.000 0.533 149 E N -0.656 119.448 120.200 -0.160 0.000 2.224 149 E HA 0.428 4.778 4.350 -0.000 0.000 0.265 149 E C -0.248 176.300 176.600 -0.088 0.000 0.878 149 E CA -1.227 55.112 56.400 -0.100 0.000 0.759 149 E CB 0.924 30.619 29.700 -0.009 0.000 1.164 149 E HN 0.267 nan 8.360 nan 0.000 0.414 150 W N 4.045 125.381 121.300 0.060 0.000 2.193 150 W HA 0.162 4.822 4.660 -0.000 0.000 0.338 150 W C 0.197 176.743 176.519 0.045 0.000 1.310 150 W CA -0.252 57.128 57.345 0.058 0.000 1.243 150 W CB 0.366 29.864 29.460 0.063 0.000 1.165 150 W HN 0.336 nan 8.180 nan 0.000 0.566 151 L N 0.000 121.403 121.223 0.300 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.943 54.840 0.172 0.000 0.813 151 L CB 0.000 42.133 42.059 0.124 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502