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 3bk9_1_G DATA FIRST_RESID 21 DATA SEQUENCE RLTYGGYLRL DQLLSAQQPL SEPAHHDEML FIIQAQTSEL WLKLLAHELR DATA SEQUENCE AAIVHLQRDE VWQCRKVLAR SKQVLRQLTE QWSVLETLTP SEYMGFRDVL DATA SEQUENCE GPSSGFQSLQ YRYIEFLLGN KNPQMLQVFA YDPAGQARLR EVLEAPSLYE DATA SEQUENCE EFLRYLARFG HAIPQQYQAR DWTAAHVADD TLRPVFERIY ENTDRYWREY DATA SEQUENCE SLCEDLVDVE TQFQLWRFRH MRTVMRVIGF KRGTGGSSGV GFLQQALALT DATA SEQUENCE FFPELFDVRT SV 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 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.316 176.300 0.027 0.000 0.893 21 R CA 0.000 56.111 56.100 0.018 0.000 0.921 21 R CB 0.000 30.309 30.300 0.015 0.000 0.687 22 L N 3.320 124.560 121.223 0.028 0.000 2.513 22 L HA 0.119 4.462 4.340 0.004 0.000 0.272 22 L C 0.605 177.506 176.870 0.052 0.000 1.187 22 L CA 0.920 55.786 54.840 0.043 0.000 0.895 22 L CB 0.634 42.714 42.059 0.035 0.000 1.147 22 L HN 0.789 nan 8.230 nan 0.000 0.483 23 T N 0.152 114.752 114.554 0.077 0.000 2.888 23 T HA 0.178 4.531 4.350 0.004 0.000 0.288 23 T C 0.677 175.477 174.700 0.166 0.000 1.063 23 T CA -0.578 61.587 62.100 0.108 0.000 1.010 23 T CB 0.881 69.808 68.868 0.098 0.000 1.214 23 T HN 0.500 nan 8.240 nan 0.000 0.533 24 Y N 1.252 121.582 120.300 0.050 0.000 2.097 24 Y HA 0.052 4.605 4.550 0.004 0.000 0.282 24 Y C 2.488 178.446 175.900 0.097 0.000 1.152 24 Y CA 2.385 60.531 58.100 0.077 0.000 1.136 24 Y CB -0.882 37.600 38.460 0.037 0.000 0.975 24 Y HN 0.800 nan 8.280 nan 0.000 0.498 25 G N -0.788 108.114 108.800 0.170 0.000 2.443 25 G HA2 -0.139 3.824 3.960 0.004 0.000 0.219 25 G HA3 -0.139 3.824 3.960 0.004 0.000 0.219 25 G C 1.755 176.655 174.900 0.000 0.000 1.131 25 G CA 0.636 45.764 45.100 0.047 0.000 0.775 25 G HN 0.634 nan 8.290 nan 0.000 0.547 26 G N 0.198 109.024 108.800 0.044 0.000 2.464 26 G HA2 -0.247 3.715 3.960 0.004 0.000 0.214 26 G HA3 -0.247 3.715 3.960 0.004 0.000 0.214 26 G C 1.542 176.451 174.900 0.016 0.000 1.218 26 G CA 1.073 46.191 45.100 0.030 0.000 0.794 26 G HN 0.332 nan 8.290 nan 0.000 0.542 27 Y N 1.350 121.609 120.300 -0.068 0.000 2.030 27 Y HA -0.177 4.376 4.550 0.004 0.000 0.272 27 Y C 2.393 178.210 175.900 -0.139 0.000 1.185 27 Y CA 1.857 59.901 58.100 -0.093 0.000 1.120 27 Y CB -0.495 37.909 38.460 -0.095 0.000 0.955 27 Y HN 0.085 nan 8.280 nan 0.000 0.495 28 L N 0.785 121.850 121.223 -0.263 0.000 2.650 28 L HA -0.032 4.311 4.340 0.004 0.000 0.235 28 L C 0.258 176.961 176.870 -0.277 0.000 1.149 28 L CA 0.276 54.886 54.840 -0.383 0.000 0.887 28 L CB -0.385 41.436 42.059 -0.397 0.000 1.021 28 L HN 0.159 nan 8.230 nan 0.000 0.441 29 R N 0.373 120.752 120.500 -0.202 0.000 3.158 29 R HA -0.196 4.147 4.340 0.004 0.000 0.244 29 R C 0.778 177.009 176.300 -0.115 0.000 0.900 29 R CA 0.418 56.434 56.100 -0.138 0.000 0.618 29 R CB -2.347 27.863 30.300 -0.150 0.000 1.061 29 R HN 0.419 nan 8.270 nan 0.000 0.471 30 L N -0.750 120.419 121.223 -0.090 0.000 2.395 30 L HA -0.096 4.246 4.340 0.004 0.000 0.218 30 L C 1.683 178.529 176.870 -0.039 0.000 1.130 30 L CA 0.691 55.492 54.840 -0.065 0.000 0.826 30 L CB -0.121 41.919 42.059 -0.032 0.000 0.941 30 L HN 0.137 nan 8.230 nan 0.000 0.451 31 D N 0.180 120.560 120.400 -0.032 0.000 2.116 31 D HA -0.254 4.389 4.640 0.004 0.000 0.193 31 D C 2.161 178.442 176.300 -0.032 0.000 0.998 31 D CA 1.351 55.337 54.000 -0.024 0.000 0.836 31 D CB 0.057 40.844 40.800 -0.022 0.000 0.951 31 D HN 0.289 nan 8.370 nan 0.000 0.449 32 Q N -0.565 119.208 119.800 -0.045 0.000 2.016 32 Q HA -0.097 4.245 4.340 0.004 0.000 0.200 32 Q C 2.248 178.216 176.000 -0.053 0.000 0.978 32 Q CA 0.689 56.463 55.803 -0.049 0.000 0.833 32 Q CB -0.160 28.541 28.738 -0.062 0.000 0.895 32 Q HN 0.190 nan 8.270 nan 0.000 0.427 33 L N 0.180 121.362 121.223 -0.068 0.000 2.083 33 L HA -0.121 4.222 4.340 0.004 0.000 0.209 33 L C 1.471 178.307 176.870 -0.057 0.000 1.083 33 L CA 1.569 56.363 54.840 -0.077 0.000 0.752 33 L CB 0.044 42.042 42.059 -0.101 0.000 0.899 33 L HN 0.223 nan 8.230 nan 0.000 0.433 34 L N -1.276 119.921 121.223 -0.043 0.000 2.667 34 L HA 0.185 4.527 4.340 0.004 0.000 0.232 34 L C 1.580 178.436 176.870 -0.022 0.000 1.138 34 L CA 0.563 55.385 54.840 -0.029 0.000 0.921 34 L CB -0.128 41.921 42.059 -0.017 0.000 1.180 34 L HN 0.343 nan 8.230 nan 0.000 0.487 35 S N -1.067 114.618 115.700 -0.025 0.000 2.554 35 S HA 0.213 4.686 4.470 0.004 0.000 0.226 35 S C 1.418 176.008 174.600 -0.017 0.000 0.980 35 S CA 0.249 58.438 58.200 -0.018 0.000 0.939 35 S CB 0.565 63.756 63.200 -0.015 0.000 0.832 35 S HN 0.217 nan 8.310 nan 0.000 0.486 36 A N 0.399 123.205 122.820 -0.023 0.000 2.275 36 A HA 0.402 4.725 4.320 0.004 0.000 0.212 36 A C 0.449 178.025 177.584 -0.014 0.000 1.201 36 A CA -0.122 51.902 52.037 -0.020 0.000 0.843 36 A CB -0.087 18.894 19.000 -0.030 0.000 0.873 36 A HN 0.508 nan 8.150 nan 0.000 0.492 37 Q N 0.723 120.515 119.800 -0.014 0.000 2.430 37 Q HA 0.480 4.823 4.340 0.004 0.000 0.245 37 Q C -0.943 175.055 176.000 -0.004 0.000 1.021 37 Q CA 0.459 56.256 55.803 -0.010 0.000 0.867 37 Q CB 0.922 29.649 28.738 -0.017 0.000 1.210 37 Q HN 0.470 nan 8.270 nan 0.000 0.487 38 Q N 2.947 122.751 119.800 0.006 0.000 2.771 38 Q HA 0.347 4.690 4.340 0.004 0.000 0.247 38 Q C -2.316 173.694 176.000 0.016 0.000 0.986 38 Q CA -1.795 54.014 55.803 0.009 0.000 0.713 38 Q CB 1.309 30.053 28.738 0.011 0.000 1.241 38 Q HN 0.395 nan 8.270 nan 0.000 0.488 39 P HA 0.060 nan 4.420 nan 0.000 0.272 39 P C -0.012 177.296 177.300 0.014 0.000 1.223 39 P CA -0.089 63.012 63.100 0.003 0.000 0.784 39 P CB 0.923 32.600 31.700 -0.038 0.000 0.923 40 L N -0.413 120.826 121.223 0.026 0.000 2.693 40 L HA 0.105 4.448 4.340 0.004 0.000 0.235 40 L C 0.708 177.597 176.870 0.032 0.000 1.127 40 L CA 0.012 54.871 54.840 0.032 0.000 0.914 40 L CB -0.196 41.889 42.059 0.044 0.000 1.193 40 L HN 0.341 nan 8.230 nan 0.000 0.502 41 S N 0.617 116.335 115.700 0.031 0.000 2.533 41 S HA 0.240 4.713 4.470 0.004 0.000 0.282 41 S C 0.016 174.643 174.600 0.045 0.000 1.304 41 S CA -0.393 57.837 58.200 0.051 0.000 1.063 41 S CB 1.042 64.284 63.200 0.069 0.000 0.881 41 S HN 0.083 nan 8.310 nan 0.000 0.493 42 E N 3.220 123.447 120.200 0.045 0.000 2.220 42 E HA 0.425 4.777 4.350 0.004 0.000 0.256 42 E C -2.100 174.524 176.600 0.039 0.000 0.881 42 E CA -1.510 54.911 56.400 0.035 0.000 0.766 42 E CB 1.374 31.088 29.700 0.023 0.000 1.187 42 E HN 0.675 nan 8.360 nan 0.000 0.419 43 P HA 0.348 nan 4.420 nan 0.000 0.276 43 P C -0.632 176.698 177.300 0.051 0.000 1.261 43 P CA -0.734 62.387 63.100 0.035 0.000 0.800 43 P CB 0.457 32.171 31.700 0.023 0.000 1.066 44 A N 0.811 123.653 122.820 0.035 0.000 2.572 44 A HA -0.084 4.239 4.320 0.004 0.000 0.256 44 A C 0.216 177.829 177.584 0.048 0.000 1.041 44 A CA 0.404 52.462 52.037 0.035 0.000 0.790 44 A CB -1.364 17.646 19.000 0.017 0.000 0.947 44 A HN 0.699 nan 8.150 nan 0.000 0.518 45 H N 1.409 120.454 119.070 -0.042 0.000 2.562 45 H HA 0.313 4.872 4.556 0.004 0.000 0.314 45 H C 1.168 176.458 175.328 -0.064 0.000 1.079 45 H CA 0.151 56.177 56.048 -0.038 0.000 1.349 45 H CB 0.593 30.300 29.762 -0.092 0.000 1.432 45 H HN 0.874 nan 8.280 nan 0.000 0.479 46 H N 2.943 121.902 119.070 -0.184 0.000 2.321 46 H HA -0.189 4.370 4.556 0.004 0.000 0.295 46 H C 0.992 176.337 175.328 0.028 0.000 1.102 46 H CA 2.570 58.573 56.048 -0.075 0.000 1.266 46 H CB 0.308 30.010 29.762 -0.099 0.000 1.363 46 H HN 0.755 nan 8.280 nan 0.000 0.492 47 D N -0.496 119.986 120.400 0.136 0.000 2.355 47 D HA -0.085 4.557 4.640 0.004 0.000 0.218 47 D C 1.837 178.043 176.300 -0.156 0.000 1.004 47 D CA 0.538 54.585 54.000 0.080 0.000 0.880 47 D CB -0.022 41.007 40.800 0.382 0.000 0.911 47 D HN 0.664 nan 8.370 nan 0.000 0.528 48 E N 0.366 120.300 120.200 -0.443 0.000 2.107 48 E HA -0.168 4.185 4.350 0.004 0.000 0.191 48 E C 1.978 178.457 176.600 -0.201 0.000 0.982 48 E CA 0.443 56.392 56.400 -0.752 0.000 0.809 48 E CB 0.094 29.298 29.700 -0.827 0.000 0.756 48 E HN -0.038 nan 8.360 nan 0.000 0.459 49 M N 0.814 120.319 119.600 -0.158 0.000 2.082 49 M HA -0.170 4.313 4.480 0.004 0.000 0.258 49 M C 2.087 178.367 176.300 -0.033 0.000 1.069 49 M CA 1.198 56.447 55.300 -0.085 0.000 1.102 49 M CB -0.531 31.998 32.600 -0.117 0.000 1.336 49 M HN 0.330 nan 8.290 nan 0.000 0.404 50 L N -0.313 120.890 121.223 -0.033 0.000 2.021 50 L HA -0.235 4.107 4.340 0.004 0.000 0.215 50 L C 2.121 179.051 176.870 0.101 0.000 1.074 50 L CA 2.109 56.968 54.840 0.032 0.000 0.760 50 L CB -1.336 40.762 42.059 0.065 0.000 0.889 50 L HN 0.423 nan 8.230 nan 0.000 0.433 51 F N -0.013 119.942 119.950 0.009 0.000 2.091 51 F HA -0.257 4.273 4.527 0.005 0.000 0.299 51 F C 2.249 178.079 175.800 0.050 0.000 1.103 51 F CA 2.144 60.193 58.000 0.082 0.000 1.228 51 F CB -0.350 38.770 39.000 0.199 0.000 0.984 51 F HN 0.121 nan 8.300 nan 0.000 0.477 52 I N -0.392 120.221 120.570 0.070 0.000 2.163 52 I HA -0.316 3.857 4.170 0.004 0.000 0.240 52 I C 2.325 178.394 176.117 -0.080 0.000 1.081 52 I CA 0.806 62.089 61.300 -0.027 0.000 1.353 52 I CB -0.536 37.481 38.000 0.028 0.000 1.054 52 I HN 0.073 nan 8.210 nan 0.000 0.407 53 I N 0.622 121.161 120.570 -0.052 0.000 2.163 53 I HA -0.320 3.853 4.170 0.004 0.000 0.243 53 I C 2.617 178.686 176.117 -0.080 0.000 1.085 53 I CA 1.641 62.906 61.300 -0.058 0.000 1.347 53 I CB -1.480 36.497 38.000 -0.038 0.000 1.044 53 I HN 0.334 nan 8.210 nan 0.000 0.408 54 Q N 1.097 120.840 119.800 -0.095 0.000 2.096 54 Q HA -0.214 4.128 4.340 0.004 0.000 0.208 54 Q C 2.194 178.094 176.000 -0.166 0.000 0.993 54 Q CA 2.903 58.621 55.803 -0.142 0.000 0.862 54 Q CB -0.318 28.325 28.738 -0.159 0.000 0.915 54 Q HN 0.530 nan 8.270 nan 0.000 0.416 55 A N -0.662 122.048 122.820 -0.183 0.000 1.935 55 A HA -0.094 4.229 4.320 0.004 0.000 0.214 55 A C 1.939 179.468 177.584 -0.092 0.000 1.178 55 A CA 1.015 52.961 52.037 -0.151 0.000 0.640 55 A CB -0.317 18.560 19.000 -0.205 0.000 0.825 55 A HN 0.510 nan 8.150 nan 0.000 0.447 56 Q N -0.050 119.694 119.800 -0.093 0.000 2.084 56 Q HA -0.148 4.195 4.340 0.004 0.000 0.202 56 Q C 2.311 178.248 176.000 -0.104 0.000 0.978 56 Q CA 2.082 57.834 55.803 -0.084 0.000 0.844 56 Q CB -0.586 28.104 28.738 -0.080 0.000 0.898 56 Q HN 0.865 nan 8.270 nan 0.000 0.426 57 T N -1.169 113.326 114.554 -0.097 0.000 2.684 57 T HA -0.140 4.213 4.350 0.004 0.000 0.267 57 T C 2.165 176.838 174.700 -0.045 0.000 1.036 57 T CA 1.540 63.572 62.100 -0.113 0.000 1.148 57 T CB -0.463 68.385 68.868 -0.032 0.000 0.863 57 T HN 0.043 nan 8.240 nan 0.000 0.436 58 S N 1.308 117.023 115.700 0.025 0.000 2.359 58 S HA -0.140 4.333 4.470 0.004 0.000 0.224 58 S C 2.197 176.838 174.600 0.069 0.000 1.035 58 S CA 1.278 59.537 58.200 0.099 0.000 1.018 58 S CB -0.435 62.788 63.200 0.039 0.000 0.876 58 S HN 0.536 nan 8.310 nan 0.000 0.448 59 E N 1.153 121.351 120.200 -0.003 0.000 2.058 59 E HA -0.115 4.238 4.350 0.004 0.000 0.194 59 E C 2.166 178.723 176.600 -0.072 0.000 0.997 59 E CA 0.768 57.152 56.400 -0.026 0.000 0.801 59 E CB -0.532 29.146 29.700 -0.036 0.000 0.746 59 E HN 0.467 nan 8.360 nan 0.000 0.450 60 L N -0.818 120.313 121.223 -0.154 0.000 2.013 60 L HA -0.198 4.145 4.340 0.004 0.000 0.212 60 L C 2.488 179.229 176.870 -0.216 0.000 1.073 60 L CA 1.564 56.246 54.840 -0.263 0.000 0.753 60 L CB -0.502 41.303 42.059 -0.424 0.000 0.890 60 L HN 0.235 nan 8.230 nan 0.000 0.432 61 W N -0.379 120.885 121.300 -0.059 0.000 2.436 61 W HA -0.101 4.561 4.660 0.004 0.000 0.284 61 W C 2.344 178.832 176.519 -0.053 0.000 1.225 61 W CA 0.006 57.321 57.345 -0.050 0.000 1.271 61 W CB -0.171 29.264 29.460 -0.042 0.000 1.114 61 W HN 0.046 nan 8.180 nan 0.000 0.559 62 L N 0.424 121.741 121.223 0.156 0.000 2.141 62 L HA -0.178 4.164 4.340 0.004 0.000 0.209 62 L C 2.447 179.319 176.870 0.005 0.000 1.094 62 L CA 1.314 56.191 54.840 0.062 0.000 0.763 62 L CB -0.791 41.284 42.059 0.028 0.000 0.908 62 L HN -0.076 nan 8.230 nan 0.000 0.437 63 K N 0.293 120.670 120.400 -0.037 0.000 2.002 63 K HA -0.223 4.100 4.320 0.004 0.000 0.209 63 K C 2.184 178.764 176.600 -0.034 0.000 1.048 63 K CA 1.431 57.667 56.287 -0.086 0.000 0.930 63 K CB -0.200 32.227 32.500 -0.122 0.000 0.714 63 K HN 0.054 nan 8.250 nan 0.000 0.438 64 L N 1.564 122.786 121.223 -0.001 0.000 2.021 64 L HA -0.216 4.127 4.340 0.004 0.000 0.215 64 L C 2.173 179.118 176.870 0.126 0.000 1.074 64 L CA 1.501 56.382 54.840 0.067 0.000 0.760 64 L CB -0.714 41.428 42.059 0.138 0.000 0.889 64 L HN 0.274 nan 8.230 nan 0.000 0.433 65 L N -0.470 120.823 121.223 0.118 0.000 2.079 65 L HA -0.150 4.192 4.340 0.004 0.000 0.210 65 L C 2.460 179.372 176.870 0.070 0.000 1.081 65 L CA 2.093 56.987 54.840 0.090 0.000 0.752 65 L CB -1.035 41.068 42.059 0.073 0.000 0.896 65 L HN 0.324 nan 8.230 nan 0.000 0.433 66 A N -1.625 121.223 122.820 0.046 0.000 1.898 66 A HA -0.273 4.049 4.320 0.004 0.000 0.216 66 A C 2.258 179.873 177.584 0.051 0.000 1.181 66 A CA 1.648 53.705 52.037 0.033 0.000 0.620 66 A CB -0.967 17.927 19.000 -0.178 0.000 0.819 66 A HN 0.692 nan 8.150 nan 0.000 0.442 67 H N -0.096 118.945 119.070 -0.048 0.000 2.293 67 H HA -0.114 4.445 4.556 0.004 0.000 0.300 67 H C 2.070 177.390 175.328 -0.014 0.000 1.082 67 H CA 1.995 58.020 56.048 -0.038 0.000 1.308 67 H CB 0.094 29.830 29.762 -0.042 0.000 1.375 67 H HN 0.395 nan 8.280 nan 0.000 0.495 68 E N 0.792 121.060 120.200 0.113 0.000 2.012 68 E HA -0.185 4.168 4.350 0.004 0.000 0.197 68 E C 2.622 179.216 176.600 -0.009 0.000 1.007 68 E CA 1.258 57.687 56.400 0.048 0.000 0.816 68 E CB -0.706 29.043 29.700 0.080 0.000 0.762 68 E HN 0.530 nan 8.360 nan 0.000 0.451 69 L N 0.527 121.753 121.223 0.005 0.000 2.129 69 L HA -0.197 4.145 4.340 0.004 0.000 0.212 69 L C 2.721 179.568 176.870 -0.039 0.000 1.087 69 L CA 1.190 56.020 54.840 -0.016 0.000 0.757 69 L CB -0.421 41.636 42.059 -0.002 0.000 0.896 69 L HN 0.096 nan 8.230 nan 0.000 0.434 70 R N -0.200 120.275 120.500 -0.041 0.000 2.081 70 R HA -0.121 4.221 4.340 0.004 0.000 0.235 70 R C 2.371 178.588 176.300 -0.139 0.000 1.131 70 R CA 1.402 57.457 56.100 -0.075 0.000 0.960 70 R CB -0.337 29.919 30.300 -0.072 0.000 0.856 70 R HN 0.361 nan 8.270 nan 0.000 0.436 71 A N 0.851 123.565 122.820 -0.176 0.000 1.970 71 A HA 0.066 4.389 4.320 0.004 0.000 0.216 71 A C 2.300 179.782 177.584 -0.171 0.000 1.170 71 A CA 1.091 52.988 52.037 -0.234 0.000 0.645 71 A CB -0.325 18.533 19.000 -0.237 0.000 0.816 71 A HN 0.353 nan 8.150 nan 0.000 0.447 72 A N 0.472 123.250 122.820 -0.071 0.000 1.892 72 A HA -0.189 4.134 4.320 0.004 0.000 0.218 72 A C 2.111 179.654 177.584 -0.069 0.000 1.188 72 A CA 1.742 53.757 52.037 -0.036 0.000 0.631 72 A CB -0.644 18.324 19.000 -0.053 0.000 0.822 72 A HN 0.501 nan 8.150 nan 0.000 0.447 73 I N -0.540 119.974 120.570 -0.092 0.000 2.142 73 I HA -0.230 3.943 4.170 0.004 0.000 0.240 73 I C 2.397 178.448 176.117 -0.109 0.000 1.078 73 I CA 1.394 62.638 61.300 -0.094 0.000 1.343 73 I CB -0.362 37.582 38.000 -0.094 0.000 1.046 73 I HN 0.182 nan 8.210 nan 0.000 0.405 74 V N 0.521 120.341 119.914 -0.157 0.000 2.324 74 V HA -0.335 3.787 4.120 0.004 0.000 0.250 74 V C 2.481 178.460 176.094 -0.193 0.000 1.060 74 V CA 1.906 64.091 62.300 -0.191 0.000 1.042 74 V CB -1.075 30.593 31.823 -0.259 0.000 0.650 74 V HN 0.435 nan 8.190 nan 0.000 0.450 75 H N -0.738 118.255 119.070 -0.129 0.000 2.353 75 H HA -0.061 4.498 4.556 0.004 0.000 0.300 75 H C 2.363 177.609 175.328 -0.137 0.000 1.090 75 H CA 1.628 57.581 56.048 -0.158 0.000 1.327 75 H CB -0.302 29.328 29.762 -0.220 0.000 1.383 75 H HN 0.323 nan 8.280 nan 0.000 0.508 76 L N 0.756 121.964 121.223 -0.026 0.000 2.012 76 L HA -0.248 4.094 4.340 0.004 0.000 0.210 76 L C 2.580 179.465 176.870 0.026 0.000 1.073 76 L CA 1.265 56.069 54.840 -0.059 0.000 0.748 76 L CB -0.268 41.751 42.059 -0.066 0.000 0.891 76 L HN 0.266 nan 8.230 nan 0.000 0.431 77 Q N -0.694 119.107 119.800 0.002 0.000 2.248 77 Q HA -0.261 4.082 4.340 0.004 0.000 0.208 77 Q C 1.784 177.813 176.000 0.048 0.000 0.984 77 Q CA 1.535 57.348 55.803 0.016 0.000 0.875 77 Q CB -0.066 28.651 28.738 -0.035 0.000 0.910 77 Q HN 0.308 nan 8.270 nan 0.000 0.433 78 R N 0.277 120.804 120.500 0.045 0.000 2.334 78 R HA 0.007 4.350 4.340 0.004 0.000 0.220 78 R C -0.620 175.753 176.300 0.121 0.000 0.917 78 R CA 0.223 56.360 56.100 0.062 0.000 1.073 78 R CB 0.472 30.792 30.300 0.033 0.000 1.056 78 R HN 0.126 nan 8.270 nan 0.000 0.506 79 D N 0.237 120.754 120.400 0.194 0.000 2.945 79 D HA -0.190 4.452 4.640 0.004 0.000 0.225 79 D C -0.930 175.430 176.300 0.100 0.000 1.158 79 D CA 1.033 55.218 54.000 0.308 0.000 0.805 79 D CB -1.129 39.950 40.800 0.465 0.000 1.098 79 D HN 0.446 nan 8.370 nan 0.000 0.426 80 E N 0.199 120.388 120.200 -0.019 0.000 2.026 80 E HA 0.253 4.606 4.350 0.004 0.000 0.253 80 E C 1.383 177.824 176.600 -0.265 0.000 1.056 80 E CA -0.367 55.943 56.400 -0.151 0.000 0.927 80 E CB 0.934 30.534 29.700 -0.166 0.000 1.172 80 E HN -0.019 nan 8.360 nan 0.000 0.445 81 V N 2.976 122.764 119.914 -0.209 0.000 2.379 81 V HA -0.189 3.933 4.120 0.004 0.000 0.245 81 V C 2.000 178.020 176.094 -0.123 0.000 1.044 81 V CA 1.400 63.564 62.300 -0.228 0.000 1.036 81 V CB -0.577 31.091 31.823 -0.258 0.000 0.664 81 V HN 0.806 nan 8.190 nan 0.000 0.453 82 W N 0.967 122.196 121.300 -0.118 0.000 2.388 82 W HA -0.182 4.479 4.660 0.003 0.000 0.294 82 W C 1.842 178.273 176.519 -0.147 0.000 1.212 82 W CA 1.064 58.359 57.345 -0.083 0.000 1.271 82 W CB -0.823 28.624 29.460 -0.023 0.000 1.126 82 W HN 0.250 nan 8.180 nan 0.000 0.535 83 Q N 0.901 120.077 119.800 -1.040 0.000 2.119 83 Q HA -0.135 4.208 4.340 0.004 0.000 0.201 83 Q C 2.586 178.201 176.000 -0.641 0.000 0.972 83 Q CA 2.453 57.529 55.803 -1.212 0.000 0.847 83 Q CB -1.048 26.518 28.738 -1.953 0.000 0.903 83 Q HN 0.358 nan 8.270 nan 0.000 0.433 84 C N 0.711 119.762 119.300 -0.414 0.000 2.429 84 C HA -0.125 4.338 4.460 0.004 0.000 0.277 84 C C 2.465 177.374 174.990 -0.135 0.000 1.262 84 C CA 0.862 59.772 59.018 -0.180 0.000 1.733 84 C CB -0.590 27.048 27.740 -0.170 0.000 2.010 84 C HN 0.455 nan 8.230 nan 0.000 0.483 85 R N 0.335 120.764 120.500 -0.118 0.000 2.096 85 R HA -0.127 4.215 4.340 0.004 0.000 0.235 85 R C 2.433 178.722 176.300 -0.019 0.000 1.127 85 R CA 1.518 57.581 56.100 -0.062 0.000 0.968 85 R CB -0.399 29.893 30.300 -0.012 0.000 0.861 85 R HN 0.610 nan 8.270 nan 0.000 0.440 86 K N 0.727 121.130 120.400 0.006 0.000 2.057 86 K HA -0.111 4.211 4.320 0.004 0.000 0.207 86 K C 1.886 178.491 176.600 0.009 0.000 1.049 86 K CA 1.288 57.597 56.287 0.037 0.000 0.931 86 K CB 0.116 32.672 32.500 0.094 0.000 0.714 86 K HN -0.014 nan 8.250 nan 0.000 0.440 87 V N 1.777 121.680 119.914 -0.019 0.000 2.358 87 V HA -0.219 3.903 4.120 0.004 0.000 0.246 87 V C 2.285 178.377 176.094 -0.004 0.000 1.047 87 V CA 1.390 63.694 62.300 0.007 0.000 1.035 87 V CB -0.349 31.494 31.823 0.034 0.000 0.658 87 V HN 0.325 nan 8.190 nan 0.000 0.452 88 L N 0.198 121.402 121.223 -0.032 0.000 2.083 88 L HA -0.170 4.172 4.340 0.004 0.000 0.209 88 L C 2.725 179.579 176.870 -0.028 0.000 1.083 88 L CA 1.522 56.335 54.840 -0.044 0.000 0.752 88 L CB -0.801 41.206 42.059 -0.086 0.000 0.899 88 L HN 0.384 nan 8.230 nan 0.000 0.433 89 A N 0.140 122.950 122.820 -0.016 0.000 1.898 89 A HA -0.234 4.088 4.320 0.004 0.000 0.216 89 A C 2.438 180.022 177.584 -0.001 0.000 1.181 89 A CA 1.613 53.645 52.037 -0.007 0.000 0.620 89 A CB -0.538 18.464 19.000 0.004 0.000 0.819 89 A HN 0.338 nan 8.150 nan 0.000 0.442 90 R N -0.006 120.501 120.500 0.012 0.000 2.091 90 R HA -0.126 4.216 4.340 0.004 0.000 0.238 90 R C 2.277 178.582 176.300 0.009 0.000 1.136 90 R CA 1.896 58.008 56.100 0.019 0.000 0.959 90 R CB -0.332 29.996 30.300 0.047 0.000 0.856 90 R HN 0.485 nan 8.270 nan 0.000 0.437 91 S N 0.709 116.416 115.700 0.011 0.000 2.370 91 S HA -0.154 4.318 4.470 0.004 0.000 0.226 91 S C 1.675 176.271 174.600 -0.008 0.000 1.033 91 S CA 1.695 59.900 58.200 0.008 0.000 1.011 91 S CB -0.142 63.059 63.200 0.002 0.000 0.852 91 S HN 0.395 nan 8.310 nan 0.000 0.457 92 K N 0.916 121.309 120.400 -0.011 0.000 2.032 92 K HA -0.093 4.230 4.320 0.004 0.000 0.209 92 K C 2.472 179.051 176.600 -0.035 0.000 1.048 92 K CA 1.169 57.450 56.287 -0.010 0.000 0.927 92 K CB -0.150 32.346 32.500 -0.007 0.000 0.712 92 K HN 0.209 nan 8.250 nan 0.000 0.441 93 Q N 0.431 120.199 119.800 -0.053 0.000 2.124 93 Q HA -0.126 4.216 4.340 0.004 0.000 0.202 93 Q C 2.312 178.196 176.000 -0.194 0.000 0.977 93 Q CA 1.223 56.967 55.803 -0.098 0.000 0.850 93 Q CB -0.431 28.260 28.738 -0.079 0.000 0.901 93 Q HN 0.172 nan 8.270 nan 0.000 0.429 94 V N 1.147 120.956 119.914 -0.175 0.000 2.307 94 V HA -0.225 3.898 4.120 0.004 0.000 0.245 94 V C 2.474 178.422 176.094 -0.244 0.000 1.045 94 V CA 1.279 63.414 62.300 -0.275 0.000 1.024 94 V CB -0.645 31.136 31.823 -0.070 0.000 0.651 94 V HN 0.263 nan 8.190 nan 0.000 0.449 95 L N -0.587 120.575 121.223 -0.101 0.000 2.129 95 L HA -0.237 4.106 4.340 0.004 0.000 0.212 95 L C 2.807 179.662 176.870 -0.026 0.000 1.087 95 L CA 1.650 56.466 54.840 -0.040 0.000 0.757 95 L CB -0.459 41.620 42.059 0.033 0.000 0.896 95 L HN 0.278 nan 8.230 nan 0.000 0.434 96 R N -0.740 119.719 120.500 -0.069 0.000 2.073 96 R HA -0.191 4.152 4.340 0.004 0.000 0.234 96 R C 2.393 178.619 176.300 -0.122 0.000 1.134 96 R CA 1.364 57.426 56.100 -0.062 0.000 0.952 96 R CB -0.058 30.200 30.300 -0.069 0.000 0.850 96 R HN 0.327 nan 8.270 nan 0.000 0.433 97 Q N 0.624 120.240 119.800 -0.306 0.000 2.061 97 Q HA -0.177 4.166 4.340 0.004 0.000 0.204 97 Q C 2.236 178.082 176.000 -0.257 0.000 0.984 97 Q CA 1.407 56.957 55.803 -0.423 0.000 0.846 97 Q CB -0.497 27.613 28.738 -1.046 0.000 0.902 97 Q HN 0.386 nan 8.270 nan 0.000 0.421 98 L N 0.061 121.158 121.223 -0.211 0.000 2.043 98 L HA -0.240 4.103 4.340 0.004 0.000 0.212 98 L C 2.305 179.297 176.870 0.204 0.000 1.075 98 L CA 1.621 56.490 54.840 0.048 0.000 0.752 98 L CB -0.608 41.514 42.059 0.106 0.000 0.891 98 L HN 0.258 nan 8.230 nan 0.000 0.432 99 T N -1.484 113.212 114.554 0.236 0.000 2.698 99 T HA -0.122 4.231 4.350 0.004 0.000 0.260 99 T C 1.763 176.593 174.700 0.216 0.000 1.044 99 T CA 0.816 63.113 62.100 0.329 0.000 1.149 99 T CB -0.114 68.915 68.868 0.270 0.000 0.864 99 T HN 0.252 nan 8.240 nan 0.000 0.419 100 E N 1.792 122.043 120.200 0.085 0.000 2.114 100 E HA -0.236 4.117 4.350 0.004 0.000 0.199 100 E C 2.384 179.003 176.600 0.033 0.000 1.008 100 E CA 1.455 57.885 56.400 0.051 0.000 0.810 100 E CB -0.419 29.280 29.700 -0.001 0.000 0.739 100 E HN 0.767 nan 8.360 nan 0.000 0.456 101 Q N -0.532 119.234 119.800 -0.057 0.000 2.439 101 Q HA -0.147 4.195 4.340 0.004 0.000 0.211 101 Q C 1.670 177.577 176.000 -0.156 0.000 0.978 101 Q CA 0.855 56.587 55.803 -0.120 0.000 0.897 101 Q CB -0.673 27.979 28.738 -0.144 0.000 0.956 101 Q HN 0.334 nan 8.270 nan 0.000 0.483 102 W N 1.314 122.604 121.300 -0.017 0.000 2.424 102 W HA -0.075 4.588 4.660 0.004 0.000 0.264 102 W C 2.153 178.646 176.519 -0.042 0.000 1.229 102 W CA 0.911 58.219 57.345 -0.061 0.000 1.208 102 W CB 0.172 29.558 29.460 -0.122 0.000 1.127 102 W HN 0.168 nan 8.180 nan 0.000 0.588 103 S N -0.180 115.621 115.700 0.168 0.000 2.423 103 S HA -0.136 4.336 4.470 0.004 0.000 0.231 103 S C 1.818 176.464 174.600 0.077 0.000 1.014 103 S CA 1.146 59.409 58.200 0.105 0.000 0.965 103 S CB -0.357 62.889 63.200 0.077 0.000 0.785 103 S HN 0.075 nan 8.310 nan 0.000 0.495 104 V N 1.269 121.218 119.914 0.058 0.000 2.323 104 V HA -0.037 4.086 4.120 0.004 0.000 0.244 104 V C 2.045 178.180 176.094 0.068 0.000 1.041 104 V CA 1.289 63.617 62.300 0.047 0.000 1.025 104 V CB -0.450 31.385 31.823 0.019 0.000 0.656 104 V HN 0.387 nan 8.190 nan 0.000 0.451 105 L N 0.041 121.315 121.223 0.086 0.000 2.552 105 L HA 0.063 4.405 4.340 0.004 0.000 0.227 105 L C 2.202 179.135 176.870 0.106 0.000 1.146 105 L CA 1.115 56.024 54.840 0.115 0.000 0.858 105 L CB -0.540 41.610 42.059 0.151 0.000 0.969 105 L HN 0.231 nan 8.230 nan 0.000 0.451 106 E N -0.516 119.740 120.200 0.094 0.000 2.396 106 E HA -0.174 4.178 4.350 0.004 0.000 0.200 106 E C 1.726 178.356 176.600 0.050 0.000 1.023 106 E CA 1.345 57.778 56.400 0.055 0.000 0.857 106 E CB -0.450 29.278 29.700 0.047 0.000 0.775 106 E HN 0.666 nan 8.360 nan 0.000 0.525 107 T N -2.058 112.536 114.554 0.067 0.000 3.105 107 T HA 0.202 4.554 4.350 0.004 0.000 0.253 107 T C 0.528 175.282 174.700 0.089 0.000 1.047 107 T CA -0.411 61.731 62.100 0.071 0.000 0.944 107 T CB -0.056 68.857 68.868 0.075 0.000 1.016 107 T HN -0.119 nan 8.240 nan 0.000 0.544 108 L N 4.006 125.282 121.223 0.089 0.000 2.255 108 L HA 0.496 4.839 4.340 0.004 0.000 0.289 108 L C 0.468 177.380 176.870 0.070 0.000 1.046 108 L CA -0.021 54.883 54.840 0.106 0.000 0.816 108 L CB 1.043 43.170 42.059 0.115 0.000 1.197 108 L HN 0.389 nan 8.230 nan 0.000 0.427 109 T N 2.398 117.007 114.554 0.092 0.000 2.902 109 T HA 0.466 4.819 4.350 0.004 0.000 0.280 109 T C -1.747 173.001 174.700 0.079 0.000 0.992 109 T CA -1.688 60.453 62.100 0.068 0.000 1.015 109 T CB 1.290 70.199 68.868 0.068 0.000 1.044 109 T HN 0.511 nan 8.240 nan 0.000 0.520 110 P HA -0.007 nan 4.420 nan 0.000 0.225 110 P C 1.402 178.745 177.300 0.071 0.000 1.148 110 P CA 0.604 63.748 63.100 0.072 0.000 0.779 110 P CB -0.045 31.678 31.700 0.038 0.000 0.780 111 S N 0.534 116.278 115.700 0.073 0.000 2.357 111 S HA -0.112 4.360 4.470 0.004 0.000 0.221 111 S C 1.848 176.520 174.600 0.121 0.000 1.031 111 S CA 1.197 59.441 58.200 0.074 0.000 0.982 111 S CB -0.557 62.686 63.200 0.071 0.000 0.853 111 S HN 0.363 nan 8.310 nan 0.000 0.458 112 E N -0.015 120.291 120.200 0.177 0.000 2.106 112 E HA -0.123 4.230 4.350 0.004 0.000 0.192 112 E C 1.726 178.469 176.600 0.237 0.000 0.984 112 E CA 0.867 57.454 56.400 0.311 0.000 0.806 112 E CB -0.246 29.665 29.700 0.352 0.000 0.750 112 E HN 0.604 nan 8.360 nan 0.000 0.458 113 Y N 1.952 122.209 120.300 -0.072 0.000 2.070 113 Y HA -0.361 4.191 4.550 0.004 0.000 0.280 113 Y C 2.663 178.253 175.900 -0.516 0.000 1.148 113 Y CA 1.919 59.784 58.100 -0.391 0.000 1.125 113 Y CB -0.189 38.084 38.460 -0.311 0.000 0.975 113 Y HN 0.034 nan 8.280 nan 0.000 0.492 114 M N -0.244 119.156 119.600 -0.334 0.000 2.208 114 M HA -0.265 4.217 4.480 0.004 0.000 0.248 114 M C 1.954 178.088 176.300 -0.276 0.000 1.097 114 M CA 2.351 57.470 55.300 -0.303 0.000 1.057 114 M CB -1.545 30.983 32.600 -0.120 0.000 1.357 114 M HN 0.203 nan 8.290 nan 0.000 0.398 115 G N -0.246 108.446 108.800 -0.179 0.000 2.448 115 G HA2 -0.057 3.906 3.960 0.004 0.000 0.219 115 G HA3 -0.057 3.906 3.960 0.004 0.000 0.219 115 G C 1.042 175.889 174.900 -0.089 0.000 1.127 115 G CA 1.052 46.155 45.100 0.006 0.000 0.766 115 G HN 0.902 nan 8.290 nan 0.000 0.552 116 F N -2.125 117.543 119.950 -0.470 0.000 3.031 116 F HA 0.442 4.971 4.527 0.004 0.000 0.365 116 F C 1.529 177.046 175.800 -0.472 0.000 1.128 116 F CA -0.172 57.574 58.000 -0.424 0.000 1.068 116 F CB 0.029 38.739 39.000 -0.483 0.000 1.280 116 F HN -0.034 nan 8.300 nan 0.000 0.529 117 R N 2.645 122.409 120.500 -1.226 0.000 2.154 117 R HA -0.235 4.108 4.340 0.004 0.000 0.248 117 R C 1.136 177.129 176.300 -0.512 0.000 1.155 117 R CA 2.741 58.123 56.100 -1.197 0.000 0.979 117 R CB -1.156 28.246 30.300 -1.498 0.000 0.869 117 R HN 0.645 nan 8.270 nan 0.000 0.452 118 D N -0.844 119.354 120.400 -0.337 0.000 2.347 118 D HA -0.088 4.554 4.640 0.004 0.000 0.213 118 D C 1.678 177.923 176.300 -0.092 0.000 0.985 118 D CA 0.662 54.556 54.000 -0.177 0.000 0.879 118 D CB -0.028 40.689 40.800 -0.140 0.000 0.919 118 D HN 0.226 nan 8.370 nan 0.000 0.526 119 V N -0.760 119.119 119.914 -0.059 0.000 2.759 119 V HA 0.004 4.127 4.120 0.004 0.000 0.256 119 V C 0.956 177.070 176.094 0.032 0.000 1.080 119 V CA 0.409 62.716 62.300 0.011 0.000 1.101 119 V CB -1.104 30.756 31.823 0.061 0.000 0.698 119 V HN 0.174 nan 8.190 nan 0.000 0.477 120 L N 1.680 122.919 121.223 0.028 0.000 2.453 120 L HA 0.503 4.845 4.340 0.004 0.000 0.272 120 L C 1.513 178.399 176.870 0.027 0.000 1.182 120 L CA 0.347 55.230 54.840 0.071 0.000 0.858 120 L CB 0.062 42.188 42.059 0.111 0.000 1.120 120 L HN 0.285 nan 8.230 nan 0.000 0.474 121 G N 2.978 111.798 108.800 0.035 0.000 3.224 121 G HA2 0.120 4.083 3.960 0.004 0.000 0.161 121 G HA3 0.120 4.083 3.960 0.004 0.000 0.161 121 G C -1.549 173.346 174.900 -0.008 0.000 1.872 121 G CA -0.060 45.041 45.100 0.001 0.000 1.012 121 G HN 0.616 nan 8.290 nan 0.000 0.504 122 P HA 0.225 nan 4.420 nan 0.000 0.255 122 P C 0.199 177.503 177.300 0.006 0.000 1.301 122 P CA -0.273 62.814 63.100 -0.020 0.000 0.817 122 P CB 0.155 31.831 31.700 -0.041 0.000 1.259 123 S N 0.231 115.948 115.700 0.029 0.000 2.702 123 S HA 0.144 4.616 4.470 0.004 0.000 0.314 123 S C 0.470 175.146 174.600 0.127 0.000 1.244 123 S CA 0.653 58.899 58.200 0.076 0.000 1.058 123 S CB -0.444 62.823 63.200 0.113 0.000 0.783 123 S HN 0.197 nan 8.310 nan 0.000 0.503 124 S N 1.605 117.396 115.700 0.150 0.000 2.548 124 S HA 0.505 4.978 4.470 0.004 0.000 0.278 124 S C 0.984 175.723 174.600 0.231 0.000 1.150 124 S CA -0.194 58.126 58.200 0.199 0.000 0.907 124 S CB 1.020 64.337 63.200 0.195 0.000 1.108 124 S HN 0.786 nan 8.310 nan 0.000 0.459 125 G N 2.044 110.981 108.800 0.229 0.000 2.527 125 G HA2 -0.126 3.836 3.960 0.004 0.000 0.219 125 G HA3 -0.126 3.836 3.960 0.004 0.000 0.219 125 G C 0.924 175.950 174.900 0.210 0.000 1.117 125 G CA 0.778 45.990 45.100 0.186 0.000 0.759 125 G HN 0.738 nan 8.290 nan 0.000 0.556 126 F N 1.209 121.240 119.950 0.135 0.000 2.451 126 F HA 0.017 4.547 4.527 0.005 0.000 0.299 126 F C 2.352 178.279 175.800 0.212 0.000 1.101 126 F CA 1.376 59.487 58.000 0.186 0.000 1.436 126 F CB 0.327 39.450 39.000 0.204 0.000 1.074 126 F HN 0.347 nan 8.300 nan 0.000 0.553 127 Q N 0.627 120.567 119.800 0.233 0.000 2.189 127 Q HA 0.121 4.463 4.340 0.004 0.000 0.221 127 Q C -0.043 176.208 176.000 0.419 0.000 0.848 127 Q CA -0.075 55.815 55.803 0.145 0.000 1.007 127 Q CB -0.185 28.568 28.738 0.025 0.000 1.116 127 Q HN 0.243 nan 8.270 nan 0.000 0.481 128 S N 1.153 117.054 115.700 0.334 0.000 2.455 128 S HA 0.122 4.595 4.470 0.004 0.000 0.278 128 S C 0.882 175.616 174.600 0.223 0.000 1.216 128 S CA -0.565 57.798 58.200 0.272 0.000 1.055 128 S CB 0.473 63.780 63.200 0.179 0.000 0.939 128 S HN 0.541 nan 8.310 nan 0.000 0.494 129 L N 5.525 126.791 121.223 0.073 0.000 2.017 129 L HA -0.055 4.288 4.340 0.004 0.000 0.208 129 L C 2.487 179.244 176.870 -0.189 0.000 1.073 129 L CA 1.812 56.457 54.840 -0.324 0.000 0.745 129 L CB -0.538 41.358 42.059 -0.271 0.000 0.894 129 L HN 0.679 nan 8.230 nan 0.000 0.432 130 Q N -1.389 118.367 119.800 -0.073 0.000 2.124 130 Q HA -0.261 4.082 4.340 0.004 0.000 0.202 130 Q C 2.153 178.154 176.000 0.001 0.000 0.977 130 Q CA 2.045 57.808 55.803 -0.066 0.000 0.850 130 Q CB -0.718 27.987 28.738 -0.055 0.000 0.901 130 Q HN 0.670 nan 8.270 nan 0.000 0.429 131 Y N 1.362 121.621 120.300 -0.068 0.000 2.133 131 Y HA -0.207 4.346 4.550 0.005 0.000 0.287 131 Y C 2.521 178.381 175.900 -0.067 0.000 1.134 131 Y CA 1.735 59.800 58.100 -0.060 0.000 1.133 131 Y CB -0.086 38.342 38.460 -0.055 0.000 0.987 131 Y HN -0.050 nan 8.280 nan 0.000 0.502 132 R N -0.128 120.297 120.500 -0.125 0.000 2.103 132 R HA -0.268 4.075 4.340 0.004 0.000 0.242 132 R C 2.207 178.147 176.300 -0.600 0.000 1.142 132 R CA 2.189 58.029 56.100 -0.434 0.000 0.960 132 R CB -1.623 28.350 30.300 -0.544 0.000 0.858 132 R HN 0.631 nan 8.270 nan 0.000 0.439 133 Y N 0.078 120.089 120.300 -0.482 0.000 2.128 133 Y HA -0.225 4.328 4.550 0.004 0.000 0.284 133 Y C 1.840 177.619 175.900 -0.202 0.000 1.154 133 Y CA 1.822 59.735 58.100 -0.311 0.000 1.149 133 Y CB -0.029 38.300 38.460 -0.219 0.000 0.976 133 Y HN 0.001 nan 8.280 nan 0.000 0.505 134 I N 0.284 120.860 120.570 0.009 0.000 2.179 134 I HA -0.260 3.912 4.170 0.004 0.000 0.242 134 I C 2.266 178.239 176.117 -0.241 0.000 1.088 134 I CA 1.420 62.663 61.300 -0.094 0.000 1.357 134 I CB -1.440 36.513 38.000 -0.079 0.000 1.051 134 I HN 0.325 nan 8.210 nan 0.000 0.409 135 E N 0.738 120.752 120.200 -0.311 0.000 2.086 135 E HA -0.233 4.120 4.350 0.004 0.000 0.200 135 E C 2.233 178.942 176.600 0.182 0.000 1.012 135 E CA 1.489 57.832 56.400 -0.095 0.000 0.812 135 E CB -0.343 29.315 29.700 -0.071 0.000 0.743 135 E HN 0.364 nan 8.360 nan 0.000 0.453 136 F N 0.542 120.407 119.950 -0.141 0.000 2.146 136 F HA -0.054 4.475 4.527 0.004 0.000 0.298 136 F C 2.484 178.199 175.800 -0.141 0.000 1.096 136 F CA 0.387 58.309 58.000 -0.130 0.000 1.275 136 F CB -1.036 37.843 39.000 -0.201 0.000 1.008 136 F HN -0.010 nan 8.300 nan 0.000 0.480 137 L N -0.497 120.709 121.223 -0.028 0.000 2.046 137 L HA -0.213 4.130 4.340 0.004 0.000 0.208 137 L C 2.126 178.967 176.870 -0.049 0.000 1.077 137 L CA 1.163 55.956 54.840 -0.078 0.000 0.747 137 L CB -0.563 41.436 42.059 -0.100 0.000 0.896 137 L HN 0.109 nan 8.230 nan 0.000 0.432 138 L N -1.022 120.113 121.223 -0.147 0.000 2.552 138 L HA 0.051 4.394 4.340 0.004 0.000 0.227 138 L C 1.432 178.397 176.870 0.157 0.000 1.146 138 L CA 0.726 55.427 54.840 -0.232 0.000 0.858 138 L CB -0.350 41.038 42.059 -1.119 0.000 0.969 138 L HN 0.507 nan 8.230 nan 0.000 0.451 139 G N -0.203 108.737 108.800 0.234 0.000 2.192 139 G HA2 -0.259 3.703 3.960 0.004 0.000 0.193 139 G HA3 -0.259 3.703 3.960 0.004 0.000 0.193 139 G C 0.249 175.276 174.900 0.212 0.000 0.999 139 G CA -0.148 45.117 45.100 0.276 0.000 0.659 139 G HN 0.299 nan 8.290 nan 0.000 0.503 140 N N 1.556 120.384 118.700 0.213 0.000 3.254 140 N HA 0.221 4.963 4.740 0.004 0.000 0.308 140 N C 0.239 175.813 175.510 0.107 0.000 1.281 140 N CA 0.163 53.254 53.050 0.068 0.000 1.212 140 N CB -0.257 38.208 38.487 -0.037 0.000 1.478 140 N HN 0.408 nan 8.380 nan 0.000 0.548 141 K N 1.350 121.690 120.400 -0.100 0.000 2.310 141 K HA 0.120 4.443 4.320 0.004 0.000 0.290 141 K C -0.537 175.880 176.600 -0.305 0.000 1.077 141 K CA -0.343 55.618 56.287 -0.543 0.000 0.922 141 K CB 0.331 32.560 32.500 -0.451 0.000 1.057 141 K HN 0.196 nan 8.250 nan 0.000 0.479 142 N N 4.121 122.682 118.700 -0.233 0.000 2.531 142 N HA 0.227 4.969 4.740 0.004 0.000 0.268 142 N C -2.383 173.186 175.510 0.098 0.000 1.023 142 N CA -2.318 50.754 53.050 0.038 0.000 0.896 142 N CB 1.655 40.262 38.487 0.200 0.000 1.233 142 N HN 0.156 nan 8.380 nan 0.000 0.512 143 P HA 0.036 nan 4.420 nan 0.000 0.237 143 P C 0.839 178.233 177.300 0.157 0.000 1.178 143 P CA 0.679 63.836 63.100 0.094 0.000 0.766 143 P CB 0.493 32.211 31.700 0.030 0.000 0.876 144 Q N -0.689 119.210 119.800 0.165 0.000 2.084 144 Q HA -0.121 4.222 4.340 0.004 0.000 0.202 144 Q C 1.740 177.886 176.000 0.243 0.000 0.978 144 Q CA 1.197 57.111 55.803 0.186 0.000 0.844 144 Q CB -0.552 28.301 28.738 0.191 0.000 0.898 144 Q HN 0.227 nan 8.270 nan 0.000 0.426 145 M N 0.075 119.859 119.600 0.307 0.000 2.426 145 M HA -0.149 4.334 4.480 0.004 0.000 0.261 145 M C 1.808 178.341 176.300 0.388 0.000 1.068 145 M CA 1.123 56.631 55.300 0.346 0.000 1.066 145 M CB -0.731 32.114 32.600 0.409 0.000 1.399 145 M HN 0.187 nan 8.290 nan 0.000 0.449 146 L N 0.133 121.560 121.223 0.340 0.000 2.341 146 L HA -0.133 4.209 4.340 0.004 0.000 0.214 146 L C 2.589 179.604 176.870 0.243 0.000 1.115 146 L CA 0.930 55.960 54.840 0.318 0.000 0.820 146 L CB -0.583 41.622 42.059 0.244 0.000 0.944 146 L HN 0.458 nan 8.230 nan 0.000 0.452 147 Q N -0.709 119.204 119.800 0.188 0.000 2.488 147 Q HA -0.102 4.241 4.340 0.004 0.000 0.211 147 Q C 1.907 177.967 176.000 0.100 0.000 0.967 147 Q CA 1.316 57.200 55.803 0.136 0.000 0.926 147 Q CB -0.282 28.528 28.738 0.120 0.000 0.992 147 Q HN 0.408 nan 8.270 nan 0.000 0.506 148 V N -0.665 119.277 119.914 0.047 0.000 3.052 148 V HA -0.001 4.122 4.120 0.004 0.000 0.254 148 V C 0.754 176.649 176.094 -0.332 0.000 1.100 148 V CA 0.665 62.871 62.300 -0.157 0.000 1.112 148 V CB -0.374 31.330 31.823 -0.197 0.000 0.738 148 V HN 0.314 nan 8.190 nan 0.000 0.469 149 F N 0.533 120.562 119.950 0.132 0.000 2.693 149 F HA 0.557 5.086 4.527 0.005 0.000 0.303 149 F C 2.220 177.956 175.800 -0.107 0.000 1.097 149 F CA 0.414 58.401 58.000 -0.022 0.000 1.330 149 F CB -0.579 38.386 39.000 -0.059 0.000 1.067 149 F HN 0.212 nan 8.300 nan 0.000 0.565 150 A N 0.374 123.254 122.820 0.101 0.000 1.997 150 A HA -0.297 4.026 4.320 0.004 0.000 0.221 150 A C 2.047 179.671 177.584 0.066 0.000 1.172 150 A CA 2.172 54.259 52.037 0.084 0.000 0.645 150 A CB -1.482 17.579 19.000 0.102 0.000 0.813 150 A HN 0.658 nan 8.150 nan 0.000 0.454 151 Y N -0.631 119.704 120.300 0.060 0.000 2.421 151 Y HA 0.098 4.650 4.550 0.005 0.000 0.292 151 Y C 0.406 176.353 175.900 0.079 0.000 1.136 151 Y CA 0.633 58.766 58.100 0.055 0.000 1.255 151 Y CB -0.124 38.356 38.460 0.033 0.000 0.991 151 Y HN 0.239 nan 8.280 nan 0.000 0.552 152 D N 1.336 121.322 120.400 -0.690 0.000 2.462 152 D HA 0.255 4.897 4.640 0.004 0.000 0.245 152 D C -2.336 173.859 176.300 -0.176 0.000 1.122 152 D CA -2.880 50.844 54.000 -0.460 0.000 0.864 152 D CB 1.834 42.246 40.800 -0.647 0.000 1.098 152 D HN 0.024 nan 8.370 nan 0.000 0.541 153 P HA 0.168 nan 4.420 nan 0.000 0.245 153 P C 0.810 178.096 177.300 -0.023 0.000 1.203 153 P CA 0.124 63.207 63.100 -0.028 0.000 0.792 153 P CB 0.563 32.261 31.700 -0.003 0.000 0.997 154 A N 0.398 123.197 122.820 -0.036 0.000 1.935 154 A HA 0.170 4.492 4.320 0.004 0.000 0.214 154 A C 2.379 179.941 177.584 -0.037 0.000 1.178 154 A CA 1.634 53.655 52.037 -0.027 0.000 0.640 154 A CB -1.647 17.338 19.000 -0.024 0.000 0.825 154 A HN 0.257 nan 8.150 nan 0.000 0.447 155 G N -1.166 107.595 108.800 -0.065 0.000 2.396 155 G HA2 -0.165 3.798 3.960 0.004 0.000 0.214 155 G HA3 -0.165 3.798 3.960 0.004 0.000 0.214 155 G C 1.550 176.394 174.900 -0.095 0.000 1.166 155 G CA 0.839 45.885 45.100 -0.090 0.000 0.793 155 G HN 0.520 nan 8.290 nan 0.000 0.533 156 Q N 0.142 119.910 119.800 -0.053 0.000 2.197 156 Q HA -0.147 4.195 4.340 0.004 0.000 0.207 156 Q C 2.711 178.723 176.000 0.020 0.000 0.984 156 Q CA 1.505 57.316 55.803 0.012 0.000 0.869 156 Q CB -0.226 28.552 28.738 0.066 0.000 0.906 156 Q HN 0.452 nan 8.270 nan 0.000 0.426 157 A N 1.069 123.895 122.820 0.009 0.000 1.968 157 A HA -0.183 4.140 4.320 0.004 0.000 0.217 157 A C 1.931 179.534 177.584 0.032 0.000 1.169 157 A CA 1.388 53.438 52.037 0.022 0.000 0.638 157 A CB -0.366 18.642 19.000 0.014 0.000 0.812 157 A HN 0.493 nan 8.150 nan 0.000 0.446 158 R N -1.289 119.228 120.500 0.028 0.000 2.200 158 R HA 0.146 4.489 4.340 0.004 0.000 0.208 158 R C 1.587 177.953 176.300 0.111 0.000 1.033 158 R CA 0.887 57.031 56.100 0.074 0.000 1.000 158 R CB -0.470 29.872 30.300 0.069 0.000 0.906 158 R HN 0.260 nan 8.270 nan 0.000 0.462 159 L N 1.117 122.372 121.223 0.053 0.000 2.109 159 L HA 0.084 4.427 4.340 0.004 0.000 0.207 159 L C 2.214 179.166 176.870 0.137 0.000 1.086 159 L CA 1.537 56.405 54.840 0.048 0.000 0.760 159 L CB -0.542 41.479 42.059 -0.063 0.000 0.910 159 L HN 0.169 nan 8.230 nan 0.000 0.437 160 R N -0.379 120.182 120.500 0.103 0.000 2.105 160 R HA -0.188 4.155 4.340 0.004 0.000 0.239 160 R C 2.032 178.365 176.300 0.056 0.000 1.135 160 R CA 1.499 57.651 56.100 0.087 0.000 0.967 160 R CB -0.343 29.998 30.300 0.067 0.000 0.861 160 R HN 0.539 nan 8.270 nan 0.000 0.442 161 E N 0.654 120.881 120.200 0.045 0.000 2.358 161 E HA -0.084 4.268 4.350 0.004 0.000 0.195 161 E C 1.744 178.337 176.600 -0.012 0.000 1.010 161 E CA 0.449 56.865 56.400 0.026 0.000 0.856 161 E CB 0.243 29.965 29.700 0.036 0.000 0.795 161 E HN 0.088 nan 8.360 nan 0.000 0.504 162 V N 0.585 120.462 119.914 -0.060 0.000 2.535 162 V HA -0.143 3.980 4.120 0.004 0.000 0.246 162 V C 2.279 178.328 176.094 -0.076 0.000 1.045 162 V CA 0.739 62.937 62.300 -0.170 0.000 1.058 162 V CB -0.186 31.288 31.823 -0.581 0.000 0.689 162 V HN 0.252 nan 8.190 nan 0.000 0.461 163 L N 0.936 122.151 121.223 -0.014 0.000 2.034 163 L HA -0.249 4.094 4.340 0.004 0.000 0.217 163 L C 2.405 179.267 176.870 -0.015 0.000 1.077 163 L CA 2.462 57.244 54.840 -0.096 0.000 0.769 163 L CB -0.809 41.204 42.059 -0.076 0.000 0.890 163 L HN 0.488 nan 8.230 nan 0.000 0.435 164 E N -0.948 119.267 120.200 0.026 0.000 2.478 164 E HA 0.179 4.532 4.350 0.004 0.000 0.194 164 E C 0.605 177.273 176.600 0.113 0.000 1.045 164 E CA 0.322 56.776 56.400 0.090 0.000 0.868 164 E CB 0.067 29.812 29.700 0.075 0.000 0.885 164 E HN 0.516 nan 8.360 nan 0.000 0.505 165 A N 2.449 125.273 122.820 0.007 0.000 2.282 165 A HA 0.451 4.774 4.320 0.004 0.000 0.319 165 A C -2.475 174.970 177.584 -0.231 0.000 1.121 165 A CA -1.712 50.251 52.037 -0.123 0.000 0.836 165 A CB 0.307 19.225 19.000 -0.136 0.000 1.146 165 A HN -0.173 nan 8.150 nan 0.000 0.494 166 P HA 0.059 nan 4.420 nan 0.000 0.266 166 P C 0.456 177.617 177.300 -0.232 0.000 1.193 166 P CA 0.214 62.910 63.100 -0.672 0.000 0.770 166 P CB 0.467 31.476 31.700 -1.152 0.000 0.836 167 S N 2.742 118.415 115.700 -0.044 0.000 2.611 167 S HA -0.035 4.438 4.470 0.004 0.000 0.252 167 S C 1.197 175.798 174.600 0.002 0.000 1.369 167 S CA -0.227 57.992 58.200 0.033 0.000 0.975 167 S CB -0.229 63.077 63.200 0.177 0.000 0.937 167 S HN 0.366 nan 8.310 nan 0.000 0.584 168 L N 0.738 121.989 121.223 0.046 0.000 2.027 168 L HA 0.019 4.362 4.340 0.004 0.000 0.206 168 L C 2.256 179.176 176.870 0.084 0.000 1.074 168 L CA 1.745 56.602 54.840 0.027 0.000 0.745 168 L CB -1.214 40.848 42.059 0.005 0.000 0.898 168 L HN 0.878 nan 8.230 nan 0.000 0.433 169 Y N 0.217 120.518 120.300 0.002 0.000 2.128 169 Y HA -0.353 4.200 4.550 0.004 0.000 0.284 169 Y C 2.483 178.383 175.900 -0.000 0.000 1.154 169 Y CA 1.884 59.958 58.100 -0.043 0.000 1.149 169 Y CB 0.138 38.671 38.460 0.122 0.000 0.976 169 Y HN 0.339 nan 8.280 nan 0.000 0.505 170 E N -0.216 119.996 120.200 0.019 0.000 2.110 170 E HA -0.204 4.149 4.350 0.004 0.000 0.193 170 E C 2.058 178.585 176.600 -0.121 0.000 0.988 170 E CA 1.211 57.565 56.400 -0.078 0.000 0.804 170 E CB -0.003 29.729 29.700 0.054 0.000 0.745 170 E HN 0.479 nan 8.360 nan 0.000 0.458 171 E N 0.236 120.376 120.200 -0.100 0.000 2.077 171 E HA -0.189 4.164 4.350 0.004 0.000 0.193 171 E C 1.894 178.516 176.600 0.037 0.000 0.989 171 E CA 0.636 56.994 56.400 -0.069 0.000 0.800 171 E CB -0.342 29.315 29.700 -0.071 0.000 0.746 171 E HN 0.227 nan 8.360 nan 0.000 0.452 172 F N 1.948 121.835 119.950 -0.104 0.000 2.091 172 F HA -0.222 4.307 4.527 0.004 0.000 0.299 172 F C 2.176 177.951 175.800 -0.041 0.000 1.103 172 F CA 1.350 59.309 58.000 -0.068 0.000 1.228 172 F CB -0.558 38.377 39.000 -0.109 0.000 0.984 172 F HN -0.079 nan 8.300 nan 0.000 0.477 173 L N -0.310 120.721 121.223 -0.320 0.000 2.083 173 L HA -0.211 4.132 4.340 0.004 0.000 0.209 173 L C 2.592 179.293 176.870 -0.283 0.000 1.083 173 L CA 1.490 56.056 54.840 -0.458 0.000 0.752 173 L CB -0.740 40.948 42.059 -0.618 0.000 0.899 173 L HN 0.062 nan 8.230 nan 0.000 0.433 174 R N -0.912 119.508 120.500 -0.134 0.000 2.075 174 R HA -0.204 4.139 4.340 0.004 0.000 0.232 174 R C 2.343 178.622 176.300 -0.035 0.000 1.126 174 R CA 1.700 57.769 56.100 -0.051 0.000 0.963 174 R CB -0.650 29.638 30.300 -0.020 0.000 0.858 174 R HN 0.275 nan 8.270 nan 0.000 0.435 175 Y N 1.914 122.153 120.300 -0.101 0.000 2.128 175 Y HA -0.228 4.324 4.550 0.004 0.000 0.284 175 Y C 1.858 177.764 175.900 0.011 0.000 1.154 175 Y CA 1.553 59.649 58.100 -0.006 0.000 1.149 175 Y CB -0.340 38.129 38.460 0.015 0.000 0.976 175 Y HN -0.066 nan 8.280 nan 0.000 0.505 176 L N 0.102 121.118 121.223 -0.345 0.000 2.043 176 L HA -0.279 4.064 4.340 0.004 0.000 0.212 176 L C 2.852 179.631 176.870 -0.151 0.000 1.075 176 L CA 1.351 55.947 54.840 -0.408 0.000 0.752 176 L CB -1.202 40.446 42.059 -0.685 0.000 0.891 176 L HN 0.386 nan 8.230 nan 0.000 0.432 177 A N 0.261 122.978 122.820 -0.172 0.000 1.902 177 A HA -0.194 4.129 4.320 0.004 0.000 0.217 177 A C 2.337 179.815 177.584 -0.177 0.000 1.181 177 A CA 1.390 53.353 52.037 -0.122 0.000 0.623 177 A CB -0.528 18.424 19.000 -0.079 0.000 0.818 177 A HN 0.343 nan 8.150 nan 0.000 0.443 178 R N -1.911 118.432 120.500 -0.261 0.000 2.261 178 R HA -0.144 4.198 4.340 0.004 0.000 0.236 178 R C 0.157 175.938 176.300 -0.865 0.000 1.141 178 R CA 1.351 57.148 56.100 -0.506 0.000 1.001 178 R CB -0.358 29.613 30.300 -0.550 0.000 0.866 178 R HN 0.598 nan 8.270 nan 0.000 0.468 179 F N -1.279 118.521 119.950 -0.250 0.000 2.764 179 F HA 0.308 4.837 4.527 0.003 0.000 0.310 179 F C 1.212 176.877 175.800 -0.225 0.000 1.124 179 F CA 0.137 58.005 58.000 -0.220 0.000 1.252 179 F CB 1.527 40.358 39.000 -0.282 0.000 1.010 179 F HN 0.098 nan 8.300 nan 0.000 0.518 180 G N -0.426 108.299 108.800 -0.125 0.000 2.175 180 G HA2 -0.230 3.732 3.960 0.004 0.000 0.244 180 G HA3 -0.230 3.732 3.960 0.004 0.000 0.244 180 G C 0.161 174.913 174.900 -0.246 0.000 0.982 180 G CA -0.450 44.545 45.100 -0.174 0.000 0.641 180 G HN 0.412 nan 8.290 nan 0.000 0.527 181 H N 0.423 119.402 119.070 -0.150 0.000 2.815 181 H HA 0.428 4.987 4.556 0.004 0.000 0.350 181 H C 1.011 176.228 175.328 -0.185 0.000 1.080 181 H CA 0.570 56.490 56.048 -0.212 0.000 1.433 181 H CB 1.207 30.780 29.762 -0.315 0.000 1.432 181 H HN 0.431 nan 8.280 nan 0.000 0.592 182 A N 5.549 128.324 122.820 -0.074 0.000 3.077 182 A HA 0.129 4.452 4.320 0.004 0.000 0.255 182 A C 0.503 178.053 177.584 -0.057 0.000 1.728 182 A CA -0.415 51.583 52.037 -0.066 0.000 1.383 182 A CB -1.034 17.928 19.000 -0.062 0.000 1.097 182 A HN 0.410 nan 8.150 nan 0.000 0.634 183 I N 1.674 122.213 120.570 -0.051 0.000 2.396 183 I HA 0.175 4.347 4.170 0.004 0.000 0.289 183 I C -1.994 174.197 176.117 0.124 0.000 1.056 183 I CA -2.072 59.221 61.300 -0.012 0.000 1.365 183 I CB 0.338 38.294 38.000 -0.072 0.000 1.407 183 I HN 0.242 nan 8.210 nan 0.000 0.509 184 P HA -0.017 nan 4.420 nan 0.000 0.267 184 P C 0.805 178.182 177.300 0.127 0.000 1.201 184 P CA -0.073 63.128 63.100 0.168 0.000 0.775 184 P CB 0.591 32.382 31.700 0.151 0.000 0.854 185 Q N 1.473 121.281 119.800 0.014 0.000 2.170 185 Q HA -0.275 4.068 4.340 0.004 0.000 0.203 185 Q C 1.794 177.747 176.000 -0.079 0.000 0.976 185 Q CA 1.607 57.400 55.803 -0.016 0.000 0.858 185 Q CB -0.027 28.689 28.738 -0.036 0.000 0.907 185 Q HN 0.523 nan 8.270 nan 0.000 0.433 186 Q N -1.094 118.580 119.800 -0.210 0.000 2.217 186 Q HA -0.219 4.124 4.340 0.004 0.000 0.209 186 Q C 1.012 176.801 176.000 -0.352 0.000 0.988 186 Q CA 1.840 57.432 55.803 -0.353 0.000 0.878 186 Q CB -0.629 27.800 28.738 -0.515 0.000 0.909 186 Q HN 0.478 nan 8.270 nan 0.000 0.424 187 Y N 1.197 121.517 120.300 0.033 0.000 2.583 187 Y HA 0.002 4.555 4.550 0.004 0.000 0.293 187 Y C 1.952 177.999 175.900 0.245 0.000 1.157 187 Y CA 0.691 58.889 58.100 0.164 0.000 1.315 187 Y CB -0.018 38.529 38.460 0.146 0.000 1.021 187 Y HN 0.205 nan 8.280 nan 0.000 0.536 188 Q N 0.024 119.941 119.800 0.195 0.000 2.187 188 Q HA 0.202 4.545 4.340 0.004 0.000 0.199 188 Q C 0.375 176.504 176.000 0.214 0.000 0.957 188 Q CA 0.885 56.797 55.803 0.181 0.000 0.857 188 Q CB 0.270 29.055 28.738 0.078 0.000 0.929 188 Q HN 0.302 nan 8.270 nan 0.000 0.453 189 A N 0.873 123.741 122.820 0.081 0.000 2.480 189 A HA 0.593 4.916 4.320 0.004 0.000 0.289 189 A C -1.092 176.288 177.584 -0.340 0.000 1.044 189 A CA -0.910 51.128 52.037 0.001 0.000 0.761 189 A CB 1.063 20.075 19.000 0.019 0.000 1.289 189 A HN 0.267 nan 8.150 nan 0.000 0.401 190 R N 1.057 121.073 120.500 -0.807 0.000 2.752 190 R HA 0.598 4.941 4.340 0.004 0.000 0.271 190 R C -1.557 174.114 176.300 -1.048 0.000 1.026 190 R CA -0.872 54.693 56.100 -0.891 0.000 0.901 190 R CB 0.904 30.665 30.300 -0.899 0.000 1.243 190 R HN 0.388 nan 8.270 nan 0.000 0.463 191 D N 0.875 120.916 120.400 -0.598 0.000 2.367 191 D HA 0.037 4.680 4.640 0.004 0.000 0.255 191 D C -0.069 176.037 176.300 -0.324 0.000 1.300 191 D CA -0.221 53.568 54.000 -0.350 0.000 0.959 191 D CB 0.031 40.712 40.800 -0.199 0.000 1.064 191 D HN 0.508 nan 8.370 nan 0.000 0.509 192 W N 1.663 122.957 121.300 -0.011 0.000 2.595 192 W HA -0.103 4.560 4.660 0.005 0.000 0.257 192 W C 2.563 179.060 176.519 -0.036 0.000 1.267 192 W CA 0.809 58.152 57.345 -0.003 0.000 1.300 192 W CB -0.456 29.005 29.460 0.002 0.000 1.120 192 W HN 0.417 nan 8.180 nan 0.000 0.618 193 T N -1.183 113.432 114.554 0.101 0.000 2.822 193 T HA -0.063 4.290 4.350 0.004 0.000 0.270 193 T C 1.089 175.760 174.700 -0.048 0.000 1.064 193 T CA 0.906 62.999 62.100 -0.011 0.000 1.131 193 T CB -0.608 68.245 68.868 -0.025 0.000 0.858 193 T HN 0.043 nan 8.240 nan 0.000 0.483 194 A N 1.533 124.340 122.820 -0.022 0.000 2.362 194 A HA 0.731 5.054 4.320 0.004 0.000 0.276 194 A C 0.793 178.392 177.584 0.024 0.000 1.153 194 A CA -0.380 51.643 52.037 -0.023 0.000 0.813 194 A CB -0.202 18.774 19.000 -0.039 0.000 1.081 194 A HN 0.865 nan 8.150 nan 0.000 0.507 195 A N 2.399 125.226 122.820 0.011 0.000 2.609 195 A HA 0.232 4.555 4.320 0.004 0.000 0.232 195 A C 0.479 178.141 177.584 0.130 0.000 1.041 195 A CA 0.477 52.555 52.037 0.069 0.000 0.753 195 A CB -0.498 18.521 19.000 0.032 0.000 0.966 195 A HN 1.214 nan 8.150 nan 0.000 0.510 196 H N 1.360 120.521 119.070 0.153 0.000 2.964 196 H HA 0.361 4.920 4.556 0.005 0.000 0.328 196 H C -0.339 175.095 175.328 0.177 0.000 1.030 196 H CA 0.500 56.683 56.048 0.225 0.000 1.445 196 H CB 0.363 30.342 29.762 0.362 0.000 1.449 196 H HN 0.338 nan 8.280 nan 0.000 0.581 197 V N 5.056 124.731 119.914 -0.398 0.000 2.472 197 V HA 0.431 4.554 4.120 0.004 0.000 0.290 197 V C 0.540 176.411 176.094 -0.372 0.000 1.037 197 V CA -0.519 61.621 62.300 -0.266 0.000 0.908 197 V CB 1.071 32.821 31.823 -0.122 0.000 0.985 197 V HN 1.140 nan 8.190 nan 0.000 0.454 198 A N 3.208 125.988 122.820 -0.068 0.000 2.587 198 A HA 0.222 4.545 4.320 0.004 0.000 0.233 198 A C 0.105 177.751 177.584 0.102 0.000 1.049 198 A CA 0.470 52.572 52.037 0.107 0.000 0.754 198 A CB -0.109 18.972 19.000 0.136 0.000 0.977 198 A HN 0.860 nan 8.150 nan 0.000 0.509 199 D N 0.891 121.426 120.400 0.225 0.000 2.473 199 D HA 0.186 4.828 4.640 0.004 0.000 0.253 199 D C -0.044 176.382 176.300 0.210 0.000 1.233 199 D CA -0.352 53.777 54.000 0.214 0.000 0.908 199 D CB 1.086 42.084 40.800 0.331 0.000 1.170 199 D HN 0.554 nan 8.370 nan 0.000 0.558 200 D N 1.672 122.161 120.400 0.148 0.000 2.355 200 D HA -0.088 4.555 4.640 0.004 0.000 0.218 200 D C 1.237 177.612 176.300 0.126 0.000 1.004 200 D CA 0.628 54.712 54.000 0.141 0.000 0.880 200 D CB 0.679 41.543 40.800 0.107 0.000 0.911 200 D HN 0.506 nan 8.370 nan 0.000 0.528 201 T N -1.354 113.272 114.554 0.119 0.000 3.051 201 T HA -0.041 4.312 4.350 0.004 0.000 0.269 201 T C 2.085 176.840 174.700 0.093 0.000 1.127 201 T CA 0.299 62.456 62.100 0.095 0.000 1.107 201 T CB -0.160 68.765 68.868 0.094 0.000 0.898 201 T HN 0.150 nan 8.240 nan 0.000 0.517 202 L N -0.016 121.296 121.223 0.149 0.000 2.558 202 L HA 0.275 4.618 4.340 0.004 0.000 0.225 202 L C 2.922 179.897 176.870 0.174 0.000 1.128 202 L CA 0.103 55.016 54.840 0.121 0.000 0.868 202 L CB -0.398 41.834 42.059 0.288 0.000 1.006 202 L HN 0.207 nan 8.230 nan 0.000 0.454 203 R N 1.247 121.862 120.500 0.191 0.000 2.061 203 R HA -0.127 4.215 4.340 0.004 0.000 0.230 203 R C -0.385 175.992 176.300 0.128 0.000 1.140 203 R CA 1.434 57.657 56.100 0.205 0.000 0.940 203 R CB -1.104 29.295 30.300 0.165 0.000 0.839 203 R HN 0.118 nan 8.270 nan 0.000 0.429 204 P HA -0.212 nan 4.420 nan 0.000 0.218 204 P C 1.381 178.660 177.300 -0.035 0.000 1.154 204 P CA 1.617 64.730 63.100 0.022 0.000 0.872 204 P CB -0.012 31.692 31.700 0.007 0.000 0.790 205 V N -1.941 117.888 119.914 -0.142 0.000 2.295 205 V HA -0.239 3.884 4.120 0.004 0.000 0.246 205 V C 2.063 177.946 176.094 -0.352 0.000 1.049 205 V CA 1.914 64.016 62.300 -0.330 0.000 1.024 205 V CB -1.306 30.171 31.823 -0.576 0.000 0.648 205 V HN 0.002 nan 8.190 nan 0.000 0.447 206 F N 0.325 120.318 119.950 0.072 0.000 2.293 206 F HA 0.022 4.552 4.527 0.004 0.000 0.297 206 F C 2.375 178.330 175.800 0.257 0.000 1.089 206 F CA 0.816 58.918 58.000 0.170 0.000 1.377 206 F CB -0.679 38.477 39.000 0.260 0.000 1.051 206 F HN 0.168 nan 8.300 nan 0.000 0.511 207 E N 0.294 120.676 120.200 0.303 0.000 2.058 207 E HA -0.275 4.077 4.350 0.004 0.000 0.194 207 E C 2.278 178.975 176.600 0.162 0.000 0.997 207 E CA 1.422 57.959 56.400 0.228 0.000 0.801 207 E CB -0.278 29.505 29.700 0.138 0.000 0.746 207 E HN 0.297 nan 8.360 nan 0.000 0.450 208 R N 1.046 121.577 120.500 0.053 0.000 2.091 208 R HA -0.162 4.180 4.340 0.004 0.000 0.238 208 R C 2.310 178.556 176.300 -0.090 0.000 1.136 208 R CA 1.307 57.396 56.100 -0.018 0.000 0.959 208 R CB -0.273 29.964 30.300 -0.105 0.000 0.856 208 R HN 0.154 nan 8.270 nan 0.000 0.437 209 I N -0.139 120.318 120.570 -0.189 0.000 2.118 209 I HA -0.334 3.839 4.170 0.004 0.000 0.241 209 I C 1.834 177.935 176.117 -0.027 0.000 1.070 209 I CA 1.635 62.825 61.300 -0.183 0.000 1.327 209 I CB -0.461 37.456 38.000 -0.139 0.000 1.034 209 I HN 0.240 nan 8.210 nan 0.000 0.405 210 Y N 0.876 121.233 120.300 0.095 0.000 2.395 210 Y HA -0.094 4.459 4.550 0.005 0.000 0.293 210 Y C 2.309 178.210 175.900 0.003 0.000 1.123 210 Y CA 0.895 59.021 58.100 0.043 0.000 1.227 210 Y CB -0.199 38.319 38.460 0.096 0.000 1.012 210 Y HN 0.216 nan 8.280 nan 0.000 0.552 211 E N -0.624 119.690 120.200 0.190 0.000 2.502 211 E HA -0.061 4.291 4.350 0.004 0.000 0.194 211 E C 0.183 176.849 176.600 0.111 0.000 1.062 211 E CA 0.297 56.774 56.400 0.128 0.000 0.867 211 E CB 0.106 29.877 29.700 0.117 0.000 0.888 211 E HN 0.114 nan 8.360 nan 0.000 0.510 212 N N 0.260 119.049 118.700 0.149 0.000 2.700 212 N HA -0.012 4.731 4.740 0.004 0.000 0.242 212 N C 0.438 176.001 175.510 0.088 0.000 1.541 212 N CA 0.123 53.242 53.050 0.116 0.000 0.764 212 N CB 0.586 39.155 38.487 0.136 0.000 1.319 212 N HN 0.020 nan 8.380 nan 0.000 0.518 213 T N -2.142 112.376 114.554 -0.061 0.000 2.867 213 T HA -0.084 4.268 4.350 0.004 0.000 0.268 213 T C 1.105 175.823 174.700 0.031 0.000 1.057 213 T CA 1.192 63.191 62.100 -0.168 0.000 1.136 213 T CB 0.051 68.516 68.868 -0.672 0.000 0.874 213 T HN 0.026 nan 8.240 nan 0.000 0.466 214 D N 1.397 121.801 120.400 0.008 0.000 2.126 214 D HA -0.130 4.513 4.640 0.004 0.000 0.190 214 D C 2.236 178.575 176.300 0.064 0.000 1.001 214 D CA 1.430 55.451 54.000 0.034 0.000 0.841 214 D CB -0.360 40.433 40.800 -0.013 0.000 0.949 214 D HN 0.462 nan 8.370 nan 0.000 0.446 215 R N -0.792 119.646 120.500 -0.103 0.000 2.062 215 R HA -0.079 4.264 4.340 0.004 0.000 0.229 215 R C 0.675 176.724 176.300 -0.420 0.000 1.128 215 R CA 0.856 56.746 56.100 -0.349 0.000 0.960 215 R CB -0.055 29.791 30.300 -0.757 0.000 0.855 215 R HN 0.207 nan 8.270 nan 0.000 0.432 216 Y N 1.171 121.530 120.300 0.098 0.000 2.897 216 Y HA 0.055 4.608 4.550 0.005 0.000 0.372 216 Y C 0.934 176.908 175.900 0.123 0.000 1.034 216 Y CA -1.188 56.953 58.100 0.068 0.000 1.627 216 Y CB -0.592 37.914 38.460 0.077 0.000 1.474 216 Y HN 0.307 nan 8.280 nan 0.000 0.517 217 W N 0.086 121.475 121.300 0.148 0.000 2.358 217 W HA -0.160 4.502 4.660 0.003 0.000 0.303 217 W C 1.068 177.701 176.519 0.190 0.000 1.208 217 W CA 1.063 58.525 57.345 0.194 0.000 1.274 217 W CB -0.620 28.906 29.460 0.110 0.000 1.138 217 W HN 0.191 nan 8.180 nan 0.000 0.515 218 R N 0.921 121.179 120.500 -0.403 0.000 2.075 218 R HA -0.122 4.220 4.340 0.004 0.000 0.232 218 R C 2.234 178.497 176.300 -0.062 0.000 1.126 218 R CA 2.195 58.034 56.100 -0.435 0.000 0.963 218 R CB -0.244 29.623 30.300 -0.721 0.000 0.858 218 R HN 0.180 nan 8.270 nan 0.000 0.435 219 E N -0.322 119.923 120.200 0.074 0.000 2.047 219 E HA -0.204 4.149 4.350 0.004 0.000 0.191 219 E C 1.591 178.313 176.600 0.203 0.000 0.987 219 E CA 1.077 57.608 56.400 0.217 0.000 0.799 219 E CB -0.341 29.439 29.700 0.134 0.000 0.752 219 E HN 0.279 nan 8.360 nan 0.000 0.449 220 Y N 1.689 121.992 120.300 0.006 0.000 2.053 220 Y HA -0.315 4.238 4.550 0.004 0.000 0.277 220 Y C 2.360 178.231 175.900 -0.049 0.000 1.159 220 Y CA 1.817 59.857 58.100 -0.101 0.000 1.125 220 Y CB -0.734 37.702 38.460 -0.040 0.000 0.969 220 Y HN -0.067 nan 8.280 nan 0.000 0.492 221 S N 0.523 116.160 115.700 -0.106 0.000 2.372 221 S HA -0.252 4.221 4.470 0.004 0.000 0.227 221 S C 2.147 176.619 174.600 -0.214 0.000 1.044 221 S CA 1.848 59.938 58.200 -0.184 0.000 1.050 221 S CB -0.774 62.429 63.200 0.006 0.000 0.901 221 S HN 0.497 nan 8.310 nan 0.000 0.447 222 L N 0.412 121.519 121.223 -0.194 0.000 2.083 222 L HA -0.166 4.177 4.340 0.004 0.000 0.209 222 L C 2.550 179.099 176.870 -0.535 0.000 1.083 222 L CA 0.894 55.512 54.840 -0.369 0.000 0.752 222 L CB -0.590 41.241 42.059 -0.379 0.000 0.899 222 L HN 0.429 nan 8.230 nan 0.000 0.433 223 C N -0.573 118.508 119.300 -0.366 0.000 2.435 223 C HA -0.085 4.377 4.460 0.004 0.000 0.279 223 C C 2.668 177.486 174.990 -0.287 0.000 1.321 223 C CA 0.292 59.103 59.018 -0.345 0.000 1.752 223 C CB -0.637 27.063 27.740 -0.067 0.000 1.959 223 C HN 0.478 nan 8.230 nan 0.000 0.500 224 E N 1.021 121.073 120.200 -0.247 0.000 2.152 224 E HA -0.125 4.227 4.350 0.004 0.000 0.192 224 E C 1.582 178.063 176.600 -0.198 0.000 0.983 224 E CA 0.984 57.262 56.400 -0.204 0.000 0.818 224 E CB -0.461 29.085 29.700 -0.257 0.000 0.758 224 E HN 0.624 nan 8.360 nan 0.000 0.467 225 D N 0.757 121.013 120.400 -0.241 0.000 2.117 225 D HA -0.108 4.535 4.640 0.004 0.000 0.197 225 D C 2.176 178.352 176.300 -0.206 0.000 0.987 225 D CA 0.618 54.495 54.000 -0.205 0.000 0.829 225 D CB -0.115 40.550 40.800 -0.226 0.000 0.961 225 D HN 0.175 nan 8.370 nan 0.000 0.460 226 L N 0.399 121.414 121.223 -0.346 0.000 2.027 226 L HA -0.120 4.222 4.340 0.004 0.000 0.206 226 L C 2.586 179.436 176.870 -0.034 0.000 1.074 226 L CA 0.566 55.174 54.840 -0.387 0.000 0.745 226 L CB -0.429 41.069 42.059 -0.935 0.000 0.898 226 L HN -0.060 nan 8.230 nan 0.000 0.433 227 V N 0.050 119.890 119.914 -0.124 0.000 2.324 227 V HA -0.331 3.792 4.120 0.004 0.000 0.250 227 V C 2.148 178.301 176.094 0.098 0.000 1.060 227 V CA 2.002 64.256 62.300 -0.078 0.000 1.042 227 V CB -0.538 31.101 31.823 -0.307 0.000 0.650 227 V HN 0.445 nan 8.190 nan 0.000 0.450 228 D N -0.209 120.211 120.400 0.033 0.000 2.117 228 D HA -0.114 4.528 4.640 0.004 0.000 0.197 228 D C 2.160 178.517 176.300 0.094 0.000 0.987 228 D CA 1.239 55.271 54.000 0.053 0.000 0.829 228 D CB -0.281 40.519 40.800 0.000 0.000 0.961 228 D HN 0.329 nan 8.370 nan 0.000 0.460 229 V N 0.836 120.806 119.914 0.093 0.000 2.358 229 V HA -0.209 3.914 4.120 0.004 0.000 0.246 229 V C 2.434 178.612 176.094 0.140 0.000 1.047 229 V CA 1.796 64.158 62.300 0.103 0.000 1.035 229 V CB -0.408 31.456 31.823 0.068 0.000 0.658 229 V HN 0.199 nan 8.190 nan 0.000 0.452 230 E N 0.192 120.517 120.200 0.207 0.000 2.047 230 E HA -0.206 4.147 4.350 0.004 0.000 0.191 230 E C 2.195 178.954 176.600 0.265 0.000 0.987 230 E CA 1.876 58.384 56.400 0.181 0.000 0.799 230 E CB -0.236 29.624 29.700 0.267 0.000 0.752 230 E HN 0.602 nan 8.360 nan 0.000 0.449 231 T N 0.584 115.306 114.554 0.280 0.000 2.624 231 T HA -0.285 4.067 4.350 0.004 0.000 0.268 231 T C 1.856 176.673 174.700 0.195 0.000 1.041 231 T CA 1.819 64.046 62.100 0.213 0.000 1.159 231 T CB -0.419 68.560 68.868 0.186 0.000 0.863 231 T HN 0.196 nan 8.240 nan 0.000 0.434 232 Q N -0.025 119.888 119.800 0.188 0.000 2.084 232 Q HA -0.017 4.326 4.340 0.004 0.000 0.202 232 Q C 1.887 178.036 176.000 0.248 0.000 0.978 232 Q CA 1.429 57.341 55.803 0.182 0.000 0.844 232 Q CB -0.616 28.201 28.738 0.132 0.000 0.898 232 Q HN 0.566 nan 8.270 nan 0.000 0.426 233 F N 0.427 120.461 119.950 0.140 0.000 2.134 233 F HA -0.226 4.303 4.527 0.004 0.000 0.299 233 F C 2.132 178.127 175.800 0.326 0.000 1.097 233 F CA 1.568 59.684 58.000 0.192 0.000 1.264 233 F CB 0.022 39.061 39.000 0.064 0.000 1.001 233 F HN 0.159 nan 8.300 nan 0.000 0.479 234 Q N 0.044 120.111 119.800 0.445 0.000 2.167 234 Q HA -0.186 4.157 4.340 0.004 0.000 0.202 234 Q C 2.521 178.676 176.000 0.257 0.000 0.970 234 Q CA 1.242 57.240 55.803 0.325 0.000 0.855 234 Q CB -0.736 28.116 28.738 0.190 0.000 0.911 234 Q HN 0.489 nan 8.270 nan 0.000 0.438 235 L N -0.572 120.786 121.223 0.225 0.000 2.017 235 L HA -0.194 4.148 4.340 0.004 0.000 0.208 235 L C 2.286 179.300 176.870 0.240 0.000 1.073 235 L CA 1.423 56.382 54.840 0.198 0.000 0.745 235 L CB -0.388 41.769 42.059 0.164 0.000 0.894 235 L HN 0.315 nan 8.230 nan 0.000 0.432 236 W N 0.968 122.319 121.300 0.085 0.000 2.315 236 W HA -0.294 4.368 4.660 0.005 0.000 0.323 236 W C 2.730 179.270 176.519 0.035 0.000 1.233 236 W CA 1.838 59.243 57.345 0.100 0.000 1.267 236 W CB -0.198 29.242 29.460 -0.034 0.000 1.160 236 W HN -0.039 nan 8.180 nan 0.000 0.474 237 R N -0.859 119.868 120.500 0.379 0.000 2.091 237 R HA -0.217 4.125 4.340 0.004 0.000 0.238 237 R C 2.279 178.549 176.300 -0.051 0.000 1.136 237 R CA 1.852 58.071 56.100 0.199 0.000 0.959 237 R CB -1.271 29.267 30.300 0.397 0.000 0.856 237 R HN 0.319 nan 8.270 nan 0.000 0.437 238 F N 1.690 121.565 119.950 -0.124 0.000 2.113 238 F HA -0.132 4.397 4.527 0.004 0.000 0.297 238 F C 2.500 178.086 175.800 -0.357 0.000 1.103 238 F CA 1.401 59.292 58.000 -0.181 0.000 1.248 238 F CB 0.002 38.944 39.000 -0.096 0.000 0.999 238 F HN -0.189 nan 8.300 nan 0.000 0.475 239 R N -0.563 119.713 120.500 -0.372 0.000 2.075 239 R HA -0.191 4.151 4.340 0.004 0.000 0.232 239 R C 2.441 177.943 176.300 -1.330 0.000 1.126 239 R CA 1.481 57.184 56.100 -0.663 0.000 0.963 239 R CB -1.458 28.591 30.300 -0.417 0.000 0.858 239 R HN 0.513 nan 8.270 nan 0.000 0.435 240 H N 0.660 118.591 119.070 -1.897 0.000 2.289 240 H HA -0.148 4.411 4.556 0.005 0.000 0.296 240 H C 1.982 176.631 175.328 -1.133 0.000 1.091 240 H CA 1.909 56.702 56.048 -2.092 0.000 1.274 240 H CB 0.029 28.730 29.762 -1.768 0.000 1.364 240 H HN 0.042 nan 8.280 nan 0.000 0.490 241 M N 0.778 119.853 119.600 -0.874 0.000 2.117 241 M HA -0.153 4.330 4.480 0.004 0.000 0.262 241 M C 1.999 177.861 176.300 -0.731 0.000 1.065 241 M CA 1.401 56.279 55.300 -0.703 0.000 1.114 241 M CB -0.468 31.854 32.600 -0.464 0.000 1.361 241 M HN 0.243 nan 8.290 nan 0.000 0.408 242 R N -0.529 119.474 120.500 -0.829 0.000 2.148 242 R HA -0.019 4.324 4.340 0.004 0.000 0.227 242 R C 1.987 177.990 176.300 -0.496 0.000 1.103 242 R CA 1.678 57.394 56.100 -0.641 0.000 0.983 242 R CB -1.484 28.442 30.300 -0.623 0.000 0.874 242 R HN 0.449 nan 8.270 nan 0.000 0.451 243 T N 1.000 115.192 114.554 -0.602 0.000 2.857 243 T HA -0.034 4.319 4.350 0.004 0.000 0.266 243 T C 2.086 176.530 174.700 -0.427 0.000 1.048 243 T CA 1.068 62.894 62.100 -0.456 0.000 1.139 243 T CB -0.133 68.437 68.868 -0.496 0.000 0.874 243 T HN -0.047 nan 8.240 nan 0.000 0.455 244 V N 1.452 121.024 119.914 -0.570 0.000 2.332 244 V HA -0.207 3.916 4.120 0.004 0.000 0.248 244 V C 2.443 178.344 176.094 -0.322 0.000 1.055 244 V CA 1.709 63.740 62.300 -0.448 0.000 1.038 244 V CB -0.637 30.872 31.823 -0.524 0.000 0.651 244 V HN 0.418 nan 8.190 nan 0.000 0.450 245 M N 0.085 119.488 119.600 -0.328 0.000 2.213 245 M HA -0.175 4.307 4.480 0.004 0.000 0.263 245 M C 2.316 178.529 176.300 -0.145 0.000 1.062 245 M CA 1.859 57.025 55.300 -0.223 0.000 1.105 245 M CB -0.151 32.320 32.600 -0.214 0.000 1.385 245 M HN 0.420 nan 8.290 nan 0.000 0.417 246 R N -1.443 118.959 120.500 -0.163 0.000 2.210 246 R HA 0.047 4.389 4.340 0.004 0.000 0.203 246 R C 1.327 177.573 176.300 -0.090 0.000 1.010 246 R CA 0.897 56.931 56.100 -0.110 0.000 1.008 246 R CB -0.298 29.934 30.300 -0.113 0.000 0.923 246 R HN 0.227 nan 8.270 nan 0.000 0.469 247 V N 1.796 121.631 119.914 -0.131 0.000 2.374 247 V HA -0.013 4.110 4.120 0.004 0.000 0.241 247 V C 2.156 178.225 176.094 -0.041 0.000 1.034 247 V CA 1.638 63.862 62.300 -0.127 0.000 1.037 247 V CB -0.033 31.628 31.823 -0.270 0.000 0.682 247 V HN 0.551 nan 8.190 nan 0.000 0.463 248 I N -2.815 117.722 120.570 -0.056 0.000 4.227 248 I HA 0.666 4.839 4.170 0.004 0.000 0.334 248 I C 1.103 177.208 176.117 -0.020 0.000 1.341 248 I CA 0.519 61.819 61.300 0.000 0.000 1.123 248 I CB 0.273 38.284 38.000 0.019 0.000 1.097 248 I HN 0.341 nan 8.210 nan 0.000 0.399 249 G N 2.531 111.302 108.800 -0.049 0.000 2.564 249 G HA2 -0.362 3.601 3.960 0.004 0.000 0.273 249 G HA3 -0.362 3.601 3.960 0.004 0.000 0.273 249 G C -0.465 174.439 174.900 0.006 0.000 1.242 249 G CA 0.473 45.568 45.100 -0.009 0.000 0.951 249 G HN 0.333 nan 8.290 nan 0.000 0.564 250 F N 2.906 122.827 119.950 -0.050 0.000 2.753 250 F HA 0.627 5.157 4.527 0.004 0.000 0.314 250 F C 0.824 176.603 175.800 -0.034 0.000 1.215 250 F CA -0.082 57.892 58.000 -0.044 0.000 1.243 250 F CB -0.258 38.718 39.000 -0.040 0.000 1.400 250 F HN 0.472 nan 8.300 nan 0.000 0.548 251 K N 0.093 120.573 120.400 0.134 0.000 2.234 251 K HA 0.461 4.783 4.320 0.004 0.000 0.263 251 K C -0.354 176.249 176.600 0.005 0.000 1.006 251 K CA -1.127 55.212 56.287 0.088 0.000 0.854 251 K CB 2.065 34.602 32.500 0.062 0.000 1.497 251 K HN 0.030 nan 8.250 nan 0.000 0.417 252 R N 0.314 120.808 120.500 -0.009 0.000 2.543 252 R HA 0.188 4.531 4.340 0.004 0.000 0.277 252 R C 0.437 176.707 176.300 -0.050 0.000 1.074 252 R CA -0.161 55.915 56.100 -0.041 0.000 1.076 252 R CB 0.506 30.775 30.300 -0.051 0.000 0.993 252 R HN 0.673 nan 8.270 nan 0.000 0.459 253 G N -0.048 108.708 108.800 -0.073 0.000 2.539 253 G HA2 0.038 4.001 3.960 0.004 0.000 0.258 253 G HA3 0.038 4.001 3.960 0.004 0.000 0.258 253 G C 1.166 176.028 174.900 -0.062 0.000 1.202 253 G CA -0.378 44.689 45.100 -0.056 0.000 0.851 253 G HN 0.693 nan 8.290 nan 0.000 0.556 254 T N -1.582 112.959 114.554 -0.021 0.000 2.915 254 T HA -0.037 4.315 4.350 0.004 0.000 0.269 254 T C 2.352 177.027 174.700 -0.042 0.000 1.071 254 T CA 1.436 63.523 62.100 -0.021 0.000 1.132 254 T CB -0.322 68.561 68.868 0.025 0.000 0.878 254 T HN 0.624 nan 8.240 nan 0.000 0.479 255 G N 0.811 109.578 108.800 -0.054 0.000 2.535 255 G HA2 0.296 4.259 3.960 0.004 0.000 0.218 255 G HA3 0.296 4.259 3.960 0.004 0.000 0.218 255 G C 1.333 176.088 174.900 -0.241 0.000 1.122 255 G CA 0.241 45.264 45.100 -0.129 0.000 0.769 255 G HN 1.357 nan 8.290 nan 0.000 0.549 256 G N -0.895 107.777 108.800 -0.213 0.000 2.175 256 G HA2 -0.192 3.770 3.960 0.004 0.000 0.244 256 G HA3 -0.192 3.770 3.960 0.004 0.000 0.244 256 G C 0.687 175.403 174.900 -0.305 0.000 0.982 256 G CA 0.911 45.875 45.100 -0.226 0.000 0.641 256 G HN 1.518 nan 8.290 nan 0.000 0.527 257 S N -0.121 115.321 115.700 -0.429 0.000 2.681 257 S HA 0.651 5.124 4.470 0.004 0.000 0.270 257 S C 1.796 176.234 174.600 -0.269 0.000 1.209 257 S CA 0.857 58.728 58.200 -0.550 0.000 0.988 257 S CB 1.517 64.039 63.200 -1.130 0.000 1.006 257 S HN 1.530 nan 8.310 nan 0.000 0.558 258 S N 0.023 115.619 115.700 -0.173 0.000 2.547 258 S HA 0.312 4.785 4.470 0.004 0.000 0.235 258 S C 1.445 176.029 174.600 -0.028 0.000 0.980 258 S CA 0.624 58.806 58.200 -0.030 0.000 0.941 258 S CB -1.549 61.686 63.200 0.059 0.000 0.763 258 S HN 2.064 nan 8.310 nan 0.000 0.532 259 G N 0.711 109.477 108.800 -0.057 0.000 2.947 259 G HA2 -0.325 3.638 3.960 0.004 0.000 0.251 259 G HA3 -0.325 3.638 3.960 0.004 0.000 0.251 259 G C 0.648 175.461 174.900 -0.145 0.000 1.481 259 G CA -0.018 45.019 45.100 -0.105 0.000 1.006 259 G HN 0.736 nan 8.290 nan 0.000 0.561 260 V N 2.561 122.212 119.914 -0.438 0.000 2.407 260 V HA 0.071 4.194 4.120 0.004 0.000 0.248 260 V C 3.193 179.047 176.094 -0.399 0.000 1.055 260 V CA 3.247 65.200 62.300 -0.579 0.000 1.049 260 V CB -1.254 29.975 31.823 -0.990 0.000 0.662 260 V HN 1.359 nan 8.190 nan 0.000 0.455 261 G N -0.850 107.749 108.800 -0.336 0.000 2.440 261 G HA2 -0.328 3.634 3.960 0.004 0.000 0.218 261 G HA3 -0.328 3.634 3.960 0.004 0.000 0.218 261 G C 1.618 176.589 174.900 0.117 0.000 1.154 261 G CA 1.020 46.157 45.100 0.062 0.000 0.767 261 G HN 0.515 nan 8.290 nan 0.000 0.552 262 F N 0.836 120.767 119.950 -0.031 0.000 2.171 262 F HA 0.039 4.569 4.527 0.005 0.000 0.300 262 F C 2.388 178.209 175.800 0.035 0.000 1.090 262 F CA 0.953 58.957 58.000 0.005 0.000 1.293 262 F CB 0.075 39.061 39.000 -0.024 0.000 1.013 262 F HN 0.047 nan 8.300 nan 0.000 0.486 263 L N -0.385 120.848 121.223 0.018 0.000 2.179 263 L HA -0.148 4.195 4.340 0.004 0.000 0.208 263 L C 2.370 179.219 176.870 -0.034 0.000 1.096 263 L CA 0.844 55.666 54.840 -0.030 0.000 0.779 263 L CB -0.743 41.321 42.059 0.008 0.000 0.922 263 L HN 0.169 nan 8.230 nan 0.000 0.443 264 Q N -0.177 119.606 119.800 -0.028 0.000 2.230 264 Q HA -0.206 4.137 4.340 0.004 0.000 0.202 264 Q C 2.140 178.144 176.000 0.006 0.000 0.963 264 Q CA 1.082 56.890 55.803 0.007 0.000 0.866 264 Q CB 0.011 28.767 28.738 0.031 0.000 0.931 264 Q HN 0.576 nan 8.270 nan 0.000 0.452 265 Q N -0.269 119.519 119.800 -0.019 0.000 2.170 265 Q HA -0.130 4.212 4.340 0.004 0.000 0.203 265 Q C 1.902 177.858 176.000 -0.072 0.000 0.976 265 Q CA 1.214 56.993 55.803 -0.040 0.000 0.858 265 Q CB -0.004 28.702 28.738 -0.053 0.000 0.907 265 Q HN 0.334 nan 8.270 nan 0.000 0.433 266 A N 0.293 123.060 122.820 -0.088 0.000 1.930 266 A HA -0.066 4.256 4.320 0.004 0.000 0.215 266 A C 1.912 179.492 177.584 -0.006 0.000 1.176 266 A CA 0.605 52.614 52.037 -0.047 0.000 0.632 266 A CB -0.372 18.636 19.000 0.013 0.000 0.819 266 A HN 0.292 nan 8.150 nan 0.000 0.445 267 L N -0.733 120.506 121.223 0.027 0.000 2.275 267 L HA -0.133 4.210 4.340 0.004 0.000 0.215 267 L C 2.694 179.557 176.870 -0.011 0.000 1.119 267 L CA 0.788 55.657 54.840 0.048 0.000 0.790 267 L CB -0.272 41.841 42.059 0.090 0.000 0.919 267 L HN 0.446 nan 8.230 nan 0.000 0.443 268 A N -0.432 122.370 122.820 -0.029 0.000 2.238 268 A HA 0.181 4.504 4.320 0.004 0.000 0.208 268 A C 0.926 178.455 177.584 -0.092 0.000 1.177 268 A CA 0.096 52.103 52.037 -0.051 0.000 0.804 268 A CB -0.274 18.708 19.000 -0.029 0.000 0.823 268 A HN 0.255 nan 8.150 nan 0.000 0.482 269 L N -0.745 120.401 121.223 -0.128 0.000 2.379 269 L HA 0.520 4.863 4.340 0.004 0.000 0.269 269 L C 0.421 177.118 176.870 -0.289 0.000 1.084 269 L CA -0.390 54.327 54.840 -0.205 0.000 0.802 269 L CB 1.601 43.503 42.059 -0.261 0.000 1.175 269 L HN 0.087 nan 8.230 nan 0.000 0.448 270 T N -0.653 113.715 114.554 -0.310 0.000 2.886 270 T HA 0.462 4.814 4.350 0.004 0.000 0.292 270 T C 0.403 174.889 174.700 -0.356 0.000 1.012 270 T CA -0.394 61.509 62.100 -0.328 0.000 0.982 270 T CB 0.719 69.431 68.868 -0.259 0.000 1.018 270 T HN 0.350 nan 8.240 nan 0.000 0.451 271 F N 2.483 122.176 119.950 -0.428 0.000 2.416 271 F HA 0.352 4.882 4.527 0.005 0.000 0.296 271 F C 0.542 176.070 175.800 -0.453 0.000 1.099 271 F CA 0.034 57.681 58.000 -0.589 0.000 1.427 271 F CB 0.259 38.485 39.000 -1.289 0.000 1.079 271 F HN 0.471 nan 8.300 nan 0.000 0.536 272 F N 0.250 120.153 119.950 -0.078 0.000 2.564 272 F HA 0.370 4.900 4.527 0.005 0.000 0.329 272 F C -1.932 173.845 175.800 -0.039 0.000 1.458 272 F CA -3.661 54.008 58.000 -0.551 0.000 1.117 272 F CB -0.561 38.090 39.000 -0.582 0.000 1.383 272 F HN -0.225 nan 8.300 nan 0.000 0.571 273 P HA -0.136 nan 4.420 nan 0.000 0.217 273 P C 0.922 178.404 177.300 0.303 0.000 1.150 273 P CA 1.522 64.800 63.100 0.295 0.000 0.832 273 P CB 0.453 32.300 31.700 0.245 0.000 0.787 274 E N 0.161 120.562 120.200 0.334 0.000 2.150 274 E HA -0.084 4.269 4.350 0.004 0.000 0.193 274 E C 2.190 178.825 176.600 0.058 0.000 0.985 274 E CA 0.726 57.299 56.400 0.289 0.000 0.814 274 E CB -1.087 28.899 29.700 0.477 0.000 0.752 274 E HN 0.222 nan 8.360 nan 0.000 0.466 275 L N -0.418 120.724 121.223 -0.135 0.000 2.127 275 L HA -0.154 4.189 4.340 0.004 0.000 0.211 275 L C 1.786 178.469 176.870 -0.311 0.000 1.089 275 L CA 1.070 55.685 54.840 -0.375 0.000 0.757 275 L CB -0.278 41.493 42.059 -0.479 0.000 0.899 275 L HN 0.149 nan 8.230 nan 0.000 0.434 276 F N -0.369 119.570 119.950 -0.018 0.000 2.262 276 F HA -0.082 4.448 4.527 0.005 0.000 0.292 276 F C 2.256 178.056 175.800 -0.000 0.000 1.081 276 F CA 0.581 58.576 58.000 -0.009 0.000 1.355 276 F CB -0.340 38.664 39.000 0.007 0.000 1.069 276 F HN 0.005 nan 8.300 nan 0.000 0.506 277 D N 0.042 120.563 120.400 0.201 0.000 2.182 277 D HA -0.168 4.474 4.640 0.004 0.000 0.201 277 D C 2.378 178.737 176.300 0.098 0.000 0.986 277 D CA 1.004 55.091 54.000 0.145 0.000 0.847 277 D CB -0.611 40.288 40.800 0.165 0.000 0.942 277 D HN 0.153 nan 8.370 nan 0.000 0.467 278 V N 0.384 120.341 119.914 0.071 0.000 2.970 278 V HA -0.156 3.966 4.120 0.004 0.000 0.260 278 V C 1.926 177.991 176.094 -0.049 0.000 1.100 278 V CA 1.166 63.495 62.300 0.050 0.000 1.122 278 V CB -0.180 31.713 31.823 0.117 0.000 0.721 278 V HN -0.017 nan 8.190 nan 0.000 0.483 279 R N 0.676 121.125 120.500 -0.085 0.000 2.152 279 R HA -0.115 4.228 4.340 0.004 0.000 0.232 279 R C 2.369 178.650 176.300 -0.031 0.000 1.117 279 R CA 1.755 57.795 56.100 -0.100 0.000 0.981 279 R CB -0.937 29.325 30.300 -0.064 0.000 0.870 279 R HN 0.764 nan 8.270 nan 0.000 0.451 280 T N -2.795 111.763 114.554 0.008 0.000 2.995 280 T HA -0.046 4.307 4.350 0.004 0.000 0.269 280 T C 1.580 176.294 174.700 0.024 0.000 1.091 280 T CA 1.208 63.322 62.100 0.023 0.000 1.128 280 T CB -0.084 68.808 68.868 0.040 0.000 0.891 280 T HN 0.245 nan 8.240 nan 0.000 0.492 281 S N 0.595 116.310 115.700 0.025 0.000 2.559 281 S HA 0.380 4.853 4.470 0.004 0.000 0.226 281 S C 0.808 175.428 174.600 0.033 0.000 1.000 281 S CA -0.082 58.139 58.200 0.036 0.000 0.948 281 S CB -0.452 62.781 63.200 0.055 0.000 0.870 281 S HN 0.594 nan 8.310 nan 0.000 0.497 282 V N 0.000 119.919 119.914 0.009 0.000 2.409 282 V HA 0.000 4.123 4.120 0.004 0.000 0.244 282 V CA 0.000 62.308 62.300 0.013 0.000 1.235 282 V CB 0.000 31.795 31.823 -0.046 0.000 1.184 282 V HN 0.000 nan 8.190 nan 0.000 0.556