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 1bp3_1_A DATA FIRST_RESID 1 DATA SEQUENCE FPTIPLSRLF DNAMLRAHRL HQLAFDTYQE FEEAYIPKEQ KYSFLQNPQT DATA SEQUENCE SLcFSESIPT PSNREETQQK SNLELLRISL LLIQSWLEPV QFLRSVFANS DATA SEQUENCE LVYGASDSNV YDLLKDLEER IQTLMGRLED GSPRTGQIFK QTYSKFDTXX DATA SEQUENCE XXDDALLKNY GLLYcFRKDM DKVETFLRIV QcRSVEGScG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.799 175.800 -0.001 0.000 0.967 1 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 1 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 2 P HA 0.246 nan 4.420 nan 0.000 0.274 2 P C -0.038 177.335 177.300 0.122 0.000 1.470 2 P CA -0.124 63.035 63.100 0.098 0.000 1.001 2 P CB 1.133 32.862 31.700 0.048 0.000 1.332 3 T N 4.954 119.596 114.554 0.147 0.000 2.833 3 T HA 0.078 4.427 4.350 -0.002 0.000 0.254 3 T C 0.775 175.512 174.700 0.062 0.000 0.972 3 T CA -0.457 61.709 62.100 0.109 0.000 1.246 3 T CB -1.295 67.644 68.868 0.117 0.000 0.949 3 T HN 0.245 nan 8.240 nan 0.000 0.567 4 I N 7.276 127.874 120.570 0.045 0.000 3.325 4 I HA -0.085 4.084 4.170 -0.002 0.000 0.354 4 I C -1.484 174.651 176.117 0.030 0.000 1.171 4 I CA -1.017 60.301 61.300 0.030 0.000 1.515 4 I CB -0.369 37.639 38.000 0.014 0.000 1.267 4 I HN 0.434 nan 8.210 nan 0.000 0.496 5 P HA 0.098 nan 4.420 nan 0.000 0.276 5 P C 0.516 177.846 177.300 0.050 0.000 1.244 5 P CA -0.580 62.544 63.100 0.040 0.000 0.801 5 P CB 1.142 32.865 31.700 0.038 0.000 1.006 6 L N 1.135 122.404 121.223 0.075 0.000 2.201 6 L HA -0.119 4.220 4.340 -0.002 0.000 0.212 6 L C 2.599 179.571 176.870 0.170 0.000 1.105 6 L CA 1.569 56.487 54.840 0.130 0.000 0.775 6 L CB -2.024 40.161 42.059 0.210 0.000 0.913 6 L HN 0.522 nan 8.230 nan 0.000 0.440 7 S N 0.153 115.922 115.700 0.115 0.000 2.434 7 S HA -0.352 4.116 4.470 -0.002 0.000 0.240 7 S C 2.227 176.888 174.600 0.101 0.000 1.052 7 S CA 2.195 60.451 58.200 0.094 0.000 1.198 7 S CB -0.091 63.140 63.200 0.052 0.000 1.124 7 S HN 0.314 nan 8.310 nan 0.000 0.426 8 R N 0.992 121.530 120.500 0.064 0.000 2.080 8 R HA 0.080 4.419 4.340 -0.002 0.000 0.236 8 R C 2.455 178.778 176.300 0.039 0.000 1.137 8 R CA 1.932 58.057 56.100 0.043 0.000 0.943 8 R CB -1.079 29.235 30.300 0.024 0.000 0.846 8 R HN 0.565 nan 8.270 nan 0.000 0.431 9 L N -0.717 120.517 121.223 0.018 0.000 2.021 9 L HA -0.259 4.080 4.340 -0.002 0.000 0.215 9 L C 2.289 179.113 176.870 -0.077 0.000 1.074 9 L CA 1.816 56.621 54.840 -0.058 0.000 0.760 9 L CB -0.634 41.360 42.059 -0.108 0.000 0.889 9 L HN 0.186 nan 8.230 nan 0.000 0.433 10 F N 0.340 120.288 119.950 -0.004 0.000 2.149 10 F HA -0.143 4.384 4.527 -0.001 0.000 0.294 10 F C 2.306 178.101 175.800 -0.008 0.000 1.095 10 F CA 1.219 59.216 58.000 -0.005 0.000 1.276 10 F CB -0.437 38.561 39.000 -0.004 0.000 1.023 10 F HN 0.069 nan 8.300 nan 0.000 0.480 11 D N 0.167 120.682 120.400 0.192 0.000 2.126 11 D HA -0.245 4.393 4.640 -0.002 0.000 0.190 11 D C 1.909 178.246 176.300 0.062 0.000 1.001 11 D CA 1.673 55.731 54.000 0.097 0.000 0.841 11 D CB -0.659 40.176 40.800 0.059 0.000 0.949 11 D HN 0.279 nan 8.370 nan 0.000 0.446 12 N N -0.588 118.136 118.700 0.041 0.000 2.104 12 N HA -0.166 4.573 4.740 -0.002 0.000 0.190 12 N C 1.668 177.185 175.510 0.012 0.000 1.024 12 N CA 0.964 54.023 53.050 0.015 0.000 0.853 12 N CB -0.004 38.482 38.487 -0.003 0.000 1.008 12 N HN 0.128 nan 8.380 nan 0.000 0.424 13 A N 0.712 123.540 122.820 0.014 0.000 1.897 13 A HA -0.115 4.204 4.320 -0.002 0.000 0.215 13 A C 2.084 179.691 177.584 0.038 0.000 1.181 13 A CA 0.990 53.032 52.037 0.007 0.000 0.620 13 A CB -0.436 18.549 19.000 -0.025 0.000 0.821 13 A HN 0.178 nan 8.150 nan 0.000 0.443 14 M N 0.308 119.950 119.600 0.071 0.000 2.106 14 M HA -0.158 4.321 4.480 -0.002 0.000 0.259 14 M C 1.907 178.244 176.300 0.062 0.000 1.068 14 M CA 1.580 56.921 55.300 0.069 0.000 1.100 14 M CB -0.791 31.852 32.600 0.071 0.000 1.351 14 M HN 0.454 nan 8.290 nan 0.000 0.404 15 L N -1.323 119.927 121.223 0.046 0.000 2.017 15 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 15 L C 2.519 179.431 176.870 0.070 0.000 1.073 15 L CA 0.994 55.870 54.840 0.060 0.000 0.745 15 L CB -1.168 40.908 42.059 0.029 0.000 0.894 15 L HN 0.202 nan 8.230 nan 0.000 0.432 16 R N 1.043 121.559 120.500 0.027 0.000 2.080 16 R HA -0.136 4.203 4.340 -0.002 0.000 0.236 16 R C 2.446 178.740 176.300 -0.009 0.000 1.137 16 R CA 1.654 57.753 56.100 -0.001 0.000 0.943 16 R CB -1.326 28.961 30.300 -0.021 0.000 0.846 16 R HN 0.396 nan 8.270 nan 0.000 0.431 17 A N 1.012 123.830 122.820 -0.003 0.000 1.903 17 A HA -0.292 4.027 4.320 -0.002 0.000 0.219 17 A C 2.179 179.749 177.584 -0.023 0.000 1.191 17 A CA 2.227 54.242 52.037 -0.037 0.000 0.638 17 A CB -0.944 18.042 19.000 -0.023 0.000 0.823 17 A HN 0.543 nan 8.150 nan 0.000 0.451 18 H N -0.900 118.151 119.070 -0.030 0.000 2.352 18 H HA -0.133 4.422 4.556 -0.002 0.000 0.299 18 H C 2.238 177.559 175.328 -0.011 0.000 1.097 18 H CA 2.182 58.228 56.048 -0.003 0.000 1.311 18 H CB -0.028 29.732 29.762 -0.004 0.000 1.377 18 H HN 0.358 nan 8.280 nan 0.000 0.504 19 R N 0.425 120.888 120.500 -0.060 0.000 2.092 19 R HA -0.039 4.300 4.340 -0.002 0.000 0.231 19 R C 2.349 178.559 176.300 -0.150 0.000 1.119 19 R CA 1.281 57.319 56.100 -0.103 0.000 0.970 19 R CB -0.753 29.527 30.300 -0.033 0.000 0.864 19 R HN 0.425 nan 8.270 nan 0.000 0.440 20 L N -0.492 120.642 121.223 -0.148 0.000 1.994 20 L HA -0.216 4.122 4.340 -0.002 0.000 0.208 20 L C 2.386 179.095 176.870 -0.269 0.000 1.071 20 L CA 1.940 56.652 54.840 -0.212 0.000 0.745 20 L CB -0.898 41.032 42.059 -0.216 0.000 0.892 20 L HN 0.377 nan 8.230 nan 0.000 0.431 21 H N 0.015 118.862 119.070 -0.372 0.000 2.387 21 H HA -0.221 4.334 4.556 -0.002 0.000 0.299 21 H C 2.206 177.366 175.328 -0.280 0.000 1.099 21 H CA 1.900 57.724 56.048 -0.373 0.000 1.315 21 H CB 0.061 29.626 29.762 -0.327 0.000 1.380 21 H HN 0.219 nan 8.280 nan 0.000 0.513 22 Q N -0.423 119.217 119.800 -0.266 0.000 2.123 22 Q HA -0.027 4.312 4.340 -0.002 0.000 0.199 22 Q C 2.297 178.275 176.000 -0.035 0.000 0.966 22 Q CA 0.867 56.563 55.803 -0.178 0.000 0.845 22 Q CB -0.458 28.147 28.738 -0.222 0.000 0.907 22 Q HN 0.396 nan 8.270 nan 0.000 0.439 23 L N 0.293 121.480 121.223 -0.059 0.000 1.990 23 L HA -0.140 4.199 4.340 -0.002 0.000 0.213 23 L C 1.959 178.907 176.870 0.129 0.000 1.072 23 L CA 2.601 57.449 54.840 0.013 0.000 0.755 23 L CB -1.373 40.658 42.059 -0.047 0.000 0.889 23 L HN 0.213 nan 8.230 nan 0.000 0.432 24 A N -1.374 121.507 122.820 0.101 0.000 2.015 24 A HA -0.197 4.122 4.320 -0.002 0.000 0.219 24 A C 2.177 179.899 177.584 0.231 0.000 1.163 24 A CA 1.566 53.717 52.037 0.189 0.000 0.646 24 A CB -0.994 17.914 19.000 -0.154 0.000 0.806 24 A HN 0.586 nan 8.150 nan 0.000 0.448 25 F N 1.277 121.225 119.950 -0.002 0.000 2.074 25 F HA -0.044 4.482 4.527 -0.002 0.000 0.293 25 F C 1.681 177.559 175.800 0.129 0.000 1.116 25 F CA 1.533 59.538 58.000 0.009 0.000 1.212 25 F CB -0.786 38.143 39.000 -0.119 0.000 0.998 25 F HN 0.210 nan 8.300 nan 0.000 0.471 26 D N 0.105 120.471 120.400 -0.056 0.000 2.120 26 D HA -0.194 4.444 4.640 -0.002 0.000 0.191 26 D C 2.354 178.681 176.300 0.046 0.000 0.994 26 D CA 2.520 56.432 54.000 -0.146 0.000 0.838 26 D CB -0.931 39.813 40.800 -0.094 0.000 0.976 26 D HN 0.263 nan 8.370 nan 0.000 0.447 27 T N -0.365 114.289 114.554 0.165 0.000 2.653 27 T HA -0.252 4.097 4.350 -0.002 0.000 0.268 27 T C 1.782 176.637 174.700 0.258 0.000 1.035 27 T CA 1.619 63.859 62.100 0.234 0.000 1.154 27 T CB -0.605 68.473 68.868 0.349 0.000 0.862 27 T HN 0.235 nan 8.240 nan 0.000 0.441 28 Y N 1.526 121.923 120.300 0.162 0.000 2.097 28 Y HA -0.219 4.330 4.550 -0.002 0.000 0.282 28 Y C 2.752 178.800 175.900 0.247 0.000 1.152 28 Y CA 2.230 60.437 58.100 0.179 0.000 1.136 28 Y CB -0.633 37.915 38.460 0.146 0.000 0.975 28 Y HN 0.254 nan 8.280 nan 0.000 0.498 29 Q N 0.273 120.302 119.800 0.381 0.000 2.077 29 Q HA -0.306 4.033 4.340 -0.002 0.000 0.206 29 Q C 2.366 178.442 176.000 0.126 0.000 0.989 29 Q CA 2.251 58.186 55.803 0.220 0.000 0.853 29 Q CB -0.435 28.333 28.738 0.051 0.000 0.907 29 Q HN 0.717 nan 8.270 nan 0.000 0.418 30 E N -0.654 119.619 120.200 0.122 0.000 2.033 30 E HA -0.241 4.108 4.350 -0.002 0.000 0.199 30 E C 1.784 178.505 176.600 0.202 0.000 1.011 30 E CA 1.556 58.036 56.400 0.133 0.000 0.815 30 E CB -0.321 29.469 29.700 0.150 0.000 0.755 30 E HN 0.466 nan 8.360 nan 0.000 0.451 31 F N 1.984 121.971 119.950 0.061 0.000 2.075 31 F HA -0.170 4.356 4.527 -0.002 0.000 0.297 31 F C 2.407 178.251 175.800 0.073 0.000 1.113 31 F CA 2.212 60.271 58.000 0.098 0.000 1.218 31 F CB -0.708 38.288 39.000 -0.006 0.000 0.984 31 F HN 0.138 nan 8.300 nan 0.000 0.472 32 E N 0.104 120.471 120.200 0.280 0.000 2.097 32 E HA -0.347 4.002 4.350 -0.002 0.000 0.196 32 E C 2.096 178.719 176.600 0.038 0.000 1.000 32 E CA 1.717 58.201 56.400 0.140 0.000 0.804 32 E CB -0.579 29.194 29.700 0.123 0.000 0.740 32 E HN 0.484 nan 8.360 nan 0.000 0.454 33 E N 0.579 120.813 120.200 0.058 0.000 2.097 33 E HA -0.219 4.130 4.350 -0.002 0.000 0.196 33 E C 1.739 178.300 176.600 -0.066 0.000 1.000 33 E CA 2.126 58.537 56.400 0.017 0.000 0.804 33 E CB -0.401 29.322 29.700 0.037 0.000 0.740 33 E HN 0.449 nan 8.360 nan 0.000 0.454 34 A N -1.256 121.495 122.820 -0.115 0.000 1.887 34 A HA 0.118 4.437 4.320 -0.002 0.000 0.210 34 A C -0.015 177.229 177.584 -0.566 0.000 1.221 34 A CA 0.577 52.401 52.037 -0.356 0.000 0.635 34 A CB -0.145 18.558 19.000 -0.495 0.000 0.881 34 A HN 0.230 nan 8.150 nan 0.000 0.456 35 Y N -1.137 118.884 120.300 -0.466 0.000 2.352 35 Y HA 0.584 5.133 4.550 -0.002 0.000 0.339 35 Y C 0.257 175.857 175.900 -0.500 0.000 0.992 35 Y CA -2.080 55.703 58.100 -0.529 0.000 1.100 35 Y CB 0.847 38.819 38.460 -0.813 0.000 1.192 35 Y HN 0.090 nan 8.280 nan 0.000 0.458 36 I N 2.533 122.976 120.570 -0.212 0.000 6.027 36 I HA -0.192 3.977 4.170 -0.002 0.000 0.126 36 I C -2.149 173.835 176.117 -0.222 0.000 1.820 36 I CA -0.174 60.970 61.300 -0.260 0.000 2.038 36 I CB -1.314 36.409 38.000 -0.462 0.000 3.426 36 I HN 0.505 nan 8.210 nan 0.000 0.169 37 P HA 0.031 nan 4.420 nan 0.000 0.228 37 P C 1.288 178.585 177.300 -0.004 0.000 1.166 37 P CA 0.941 64.006 63.100 -0.058 0.000 0.812 37 P CB 0.877 32.535 31.700 -0.070 0.000 0.857 38 K N -0.423 119.974 120.400 -0.005 0.000 3.332 38 K HA 0.114 4.433 4.320 -0.002 0.000 0.254 38 K C 1.799 178.416 176.600 0.027 0.000 1.304 38 K CA 0.312 56.609 56.287 0.018 0.000 1.215 38 K CB -0.849 31.653 32.500 0.002 0.000 2.064 38 K HN -0.215 nan 8.250 nan 0.000 0.423 39 E N 2.120 122.328 120.200 0.015 0.000 2.268 39 E HA -0.131 4.218 4.350 -0.002 0.000 0.195 39 E C 1.749 178.367 176.600 0.029 0.000 0.995 39 E CA 1.380 57.790 56.400 0.018 0.000 0.836 39 E CB 0.064 29.769 29.700 0.008 0.000 0.763 39 E HN 0.308 nan 8.360 nan 0.000 0.491 40 Q N 0.343 120.158 119.800 0.025 0.000 2.230 40 Q HA -0.156 4.183 4.340 -0.002 0.000 0.202 40 Q C 1.336 177.382 176.000 0.075 0.000 0.963 40 Q CA 1.214 57.036 55.803 0.032 0.000 0.866 40 Q CB -0.121 28.619 28.738 0.003 0.000 0.931 40 Q HN 0.314 nan 8.270 nan 0.000 0.452 41 K N -0.246 120.220 120.400 0.109 0.000 2.552 41 K HA -0.285 4.033 4.320 -0.002 0.000 0.190 41 K C 0.176 177.015 176.600 0.398 0.000 0.671 41 K CA 2.049 58.494 56.287 0.263 0.000 0.868 41 K CB -1.500 31.186 32.500 0.310 0.000 0.308 41 K HN 0.178 nan 8.250 nan 0.000 1.037 42 Y N 2.711 123.022 120.300 0.019 0.000 2.851 42 Y HA 0.100 4.649 4.550 -0.002 0.000 0.369 42 Y C 1.552 177.296 175.900 -0.259 0.000 1.226 42 Y CA -0.196 57.765 58.100 -0.232 0.000 1.949 42 Y CB -0.416 37.789 38.460 -0.424 0.000 2.059 42 Y HN 0.388 nan 8.280 nan 0.000 0.420 43 S N -0.981 114.743 115.700 0.040 0.000 2.470 43 S HA -0.151 4.318 4.470 -0.002 0.000 0.225 43 S C 1.755 176.384 174.600 0.049 0.000 1.006 43 S CA 0.250 58.479 58.200 0.048 0.000 0.934 43 S CB -0.812 62.448 63.200 0.100 0.000 0.778 43 S HN 0.589 nan 8.310 nan 0.000 0.517 44 F N 1.590 121.616 119.950 0.127 0.000 2.269 44 F HA 0.271 4.797 4.527 -0.002 0.000 0.301 44 F C 1.448 177.223 175.800 -0.043 0.000 1.082 44 F CA 0.365 58.378 58.000 0.022 0.000 1.360 44 F CB -0.472 38.432 39.000 -0.160 0.000 1.041 44 F HN 0.242 nan 8.300 nan 0.000 0.512 45 L N 1.081 121.874 121.223 -0.716 0.000 2.769 45 L HA 0.090 4.429 4.340 -0.002 0.000 0.240 45 L C 2.394 179.167 176.870 -0.162 0.000 1.163 45 L CA 0.106 54.668 54.840 -0.464 0.000 0.962 45 L CB -0.658 40.850 42.059 -0.919 0.000 1.258 45 L HN 0.352 nan 8.230 nan 0.000 0.513 46 Q N 1.231 120.974 119.800 -0.094 0.000 2.114 46 Q HA -0.292 4.047 4.340 -0.002 0.000 0.218 46 Q C -0.190 175.808 176.000 -0.002 0.000 1.064 46 Q CA 2.164 57.957 55.803 -0.017 0.000 0.926 46 Q CB -0.293 28.462 28.738 0.029 0.000 1.067 46 Q HN 0.630 nan 8.270 nan 0.000 0.439 47 N N -1.447 117.263 118.700 0.017 0.000 2.710 47 N HA 0.159 4.898 4.740 -0.002 0.000 0.257 47 N C -2.503 173.035 175.510 0.047 0.000 1.327 47 N CA -0.937 52.129 53.050 0.028 0.000 0.861 47 N CB 1.960 40.464 38.487 0.029 0.000 1.532 47 N HN -0.173 nan 8.380 nan 0.000 0.499 48 P HA -0.386 nan 4.420 nan 0.000 0.227 48 P C 1.373 178.725 177.300 0.087 0.000 1.106 48 P CA 2.034 65.175 63.100 0.068 0.000 0.998 48 P CB 0.111 31.845 31.700 0.057 0.000 0.769 49 Q N -0.874 118.974 119.800 0.079 0.000 2.052 49 Q HA -0.335 4.004 4.340 -0.002 0.000 0.236 49 Q C 2.024 178.097 176.000 0.121 0.000 1.074 49 Q CA 3.727 59.584 55.803 0.090 0.000 0.921 49 Q CB -1.655 27.128 28.738 0.075 0.000 1.038 49 Q HN 0.416 nan 8.270 nan 0.000 0.453 50 T N -1.311 113.320 114.554 0.128 0.000 2.622 50 T HA -0.205 4.144 4.350 -0.002 0.000 0.266 50 T C 2.087 176.919 174.700 0.221 0.000 1.047 50 T CA 3.246 65.447 62.100 0.168 0.000 1.159 50 T CB -1.079 67.884 68.868 0.157 0.000 0.863 50 T HN 0.500 nan 8.240 nan 0.000 0.422 51 S N 1.830 117.660 115.700 0.217 0.000 2.372 51 S HA -0.087 4.382 4.470 -0.002 0.000 0.227 51 S C 0.969 175.744 174.600 0.291 0.000 1.044 51 S CA 0.467 58.843 58.200 0.293 0.000 1.050 51 S CB -1.028 62.278 63.200 0.177 0.000 0.901 51 S HN 0.362 nan 8.310 nan 0.000 0.447 52 L N 1.829 123.176 121.223 0.208 0.000 2.506 52 L HA 0.191 4.530 4.340 -0.002 0.000 0.281 52 L C 0.293 177.264 176.870 0.168 0.000 1.228 52 L CA -0.212 54.732 54.840 0.173 0.000 0.850 52 L CB -0.510 41.630 42.059 0.134 0.000 1.110 52 L HN 0.476 nan 8.230 nan 0.000 0.496 53 c N 3.341 121.993 118.600 0.086 0.000 2.382 53 c HA 0.282 4.851 4.570 -0.002 0.000 0.327 53 c C 1.627 175.648 174.090 -0.116 0.000 1.250 53 c CA -0.969 55.332 56.329 -0.046 0.000 1.707 53 c CB 0.476 42.846 42.510 -0.234 0.000 2.272 53 c HN 0.819 nan 8.230 nan 0.000 0.506 54 F N 1.095 121.035 119.950 -0.017 0.000 2.307 54 F HA -0.088 4.438 4.527 -0.002 0.000 0.301 54 F C 1.542 177.311 175.800 -0.052 0.000 1.076 54 F CA 1.005 58.994 58.000 -0.017 0.000 1.383 54 F CB -0.976 38.016 39.000 -0.014 0.000 1.055 54 F HN 0.483 nan 8.300 nan 0.000 0.526 55 S N 0.745 115.886 115.700 -0.932 0.000 2.815 55 S HA 0.077 4.546 4.470 -0.002 0.000 0.254 55 S C 0.924 175.372 174.600 -0.254 0.000 1.197 55 S CA 0.106 57.962 58.200 -0.573 0.000 1.216 55 S CB -1.000 61.738 63.200 -0.770 0.000 0.871 55 S HN 0.827 nan 8.310 nan 0.000 0.473 56 E N 0.244 120.356 120.200 -0.147 0.000 2.639 56 E HA 0.021 4.370 4.350 -0.002 0.000 0.225 56 E C 0.746 177.339 176.600 -0.011 0.000 0.921 56 E CA 0.321 56.685 56.400 -0.059 0.000 1.184 56 E CB -0.176 29.505 29.700 -0.031 0.000 1.160 56 E HN 0.484 nan 8.360 nan 0.000 0.547 57 S N 0.717 116.419 115.700 0.004 0.000 2.631 57 S HA 0.211 4.680 4.470 -0.002 0.000 0.217 57 S C 0.409 175.023 174.600 0.024 0.000 0.958 57 S CA -0.354 57.865 58.200 0.031 0.000 0.920 57 S CB -0.596 62.642 63.200 0.062 0.000 0.776 57 S HN 0.178 nan 8.310 nan 0.000 0.517 58 I N 2.966 123.540 120.570 0.008 0.000 2.382 58 I HA 0.397 4.566 4.170 -0.002 0.000 0.285 58 I C -2.572 173.546 176.117 0.001 0.000 1.007 58 I CA -2.834 58.469 61.300 0.004 0.000 1.142 58 I CB 1.216 39.218 38.000 0.004 0.000 1.289 58 I HN -0.104 nan 8.210 nan 0.000 0.453 59 P HA 0.124 nan 4.420 nan 0.000 0.273 59 P C -0.270 177.027 177.300 -0.005 0.000 1.319 59 P CA -0.133 62.962 63.100 -0.008 0.000 0.885 59 P CB 0.075 31.763 31.700 -0.021 0.000 1.015 60 T N 1.849 116.419 114.554 0.025 0.000 2.867 60 T HA 0.576 4.925 4.350 -0.002 0.000 0.282 60 T C -2.464 172.273 174.700 0.063 0.000 1.000 60 T CA -2.321 59.826 62.100 0.077 0.000 1.042 60 T CB 0.488 69.447 68.868 0.151 0.000 0.973 60 T HN 0.051 nan 8.240 nan 0.000 0.465 61 P HA 0.264 nan 4.420 nan 0.000 0.271 61 P C 0.030 177.373 177.300 0.073 0.000 1.218 61 P CA -0.523 62.592 63.100 0.026 0.000 0.780 61 P CB 0.639 32.304 31.700 -0.057 0.000 0.901 62 S N 0.006 115.729 115.700 0.038 0.000 2.809 62 S HA 0.343 4.812 4.470 -0.002 0.000 0.248 62 S C -0.061 174.554 174.600 0.026 0.000 1.071 62 S CA -0.564 57.659 58.200 0.037 0.000 1.059 62 S CB -0.939 62.276 63.200 0.026 0.000 0.923 62 S HN 0.638 nan 8.310 nan 0.000 0.516 63 N N 0.066 118.782 118.700 0.026 0.000 3.227 63 N HA 0.336 5.075 4.740 -0.002 0.000 0.241 63 N C 0.091 175.609 175.510 0.015 0.000 1.480 63 N CA -1.019 52.040 53.050 0.015 0.000 0.886 63 N CB 0.622 39.113 38.487 0.006 0.000 1.406 63 N HN -0.069 nan 8.380 nan 0.000 0.514 64 R N 0.315 120.820 120.500 0.008 0.000 2.107 64 R HA -0.087 4.252 4.340 -0.002 0.000 0.223 64 R C 0.853 177.148 176.300 -0.010 0.000 1.138 64 R CA 2.193 58.294 56.100 0.002 0.000 0.900 64 R CB -0.645 29.654 30.300 -0.001 0.000 0.814 64 R HN 0.790 nan 8.270 nan 0.000 0.437 65 E N 0.322 120.515 120.200 -0.012 0.000 2.241 65 E HA -0.323 4.026 4.350 -0.002 0.000 0.244 65 E C 1.733 178.317 176.600 -0.027 0.000 1.070 65 E CA 2.447 58.836 56.400 -0.018 0.000 0.998 65 E CB -0.491 29.201 29.700 -0.013 0.000 0.879 65 E HN 0.641 nan 8.360 nan 0.000 0.501 66 E N 0.098 120.281 120.200 -0.027 0.000 2.409 66 E HA -0.096 4.252 4.350 -0.002 0.000 0.198 66 E C 1.503 178.062 176.600 -0.068 0.000 1.024 66 E CA 1.347 57.722 56.400 -0.041 0.000 0.861 66 E CB -0.033 29.648 29.700 -0.032 0.000 0.788 66 E HN 0.112 nan 8.360 nan 0.000 0.521 67 T N 0.369 114.885 114.554 -0.063 0.000 3.065 67 T HA 0.044 4.393 4.350 -0.002 0.000 0.252 67 T C 1.383 176.009 174.700 -0.124 0.000 1.099 67 T CA 0.343 62.378 62.100 -0.108 0.000 1.063 67 T CB 0.200 69.062 68.868 -0.011 0.000 0.948 67 T HN 0.186 nan 8.240 nan 0.000 0.506 68 Q N -0.065 119.688 119.800 -0.079 0.000 2.281 68 Q HA 0.227 4.566 4.340 -0.002 0.000 0.215 68 Q C 1.951 177.910 176.000 -0.067 0.000 0.867 68 Q CA 0.110 55.874 55.803 -0.065 0.000 0.940 68 Q CB 0.427 29.141 28.738 -0.040 0.000 1.111 68 Q HN 0.474 nan 8.270 nan 0.000 0.513 69 Q N -0.040 119.714 119.800 -0.077 0.000 2.259 69 Q HA 0.048 4.387 4.340 -0.002 0.000 0.201 69 Q C -0.104 175.843 176.000 -0.088 0.000 0.938 69 Q CA 0.518 56.280 55.803 -0.069 0.000 0.872 69 Q CB 0.656 29.360 28.738 -0.058 0.000 0.971 69 Q HN -0.028 nan 8.270 nan 0.000 0.494 70 K N 1.801 122.124 120.400 -0.129 0.000 2.297 70 K HA 0.119 4.437 4.320 -0.002 0.000 0.286 70 K C -0.020 176.506 176.600 -0.124 0.000 1.053 70 K CA -0.043 56.159 56.287 -0.142 0.000 0.940 70 K CB 1.338 33.715 32.500 -0.205 0.000 1.019 70 K HN 0.073 nan 8.250 nan 0.000 0.475 71 S N 2.715 118.363 115.700 -0.087 0.000 2.560 71 S HA -0.071 4.398 4.470 -0.002 0.000 0.276 71 S C 1.175 175.739 174.600 -0.060 0.000 1.350 71 S CA -0.075 58.089 58.200 -0.060 0.000 1.024 71 S CB 0.426 63.603 63.200 -0.038 0.000 0.864 71 S HN 0.510 nan 8.310 nan 0.000 0.536 72 N N 1.435 120.116 118.700 -0.032 0.000 2.069 72 N HA -0.139 4.600 4.740 -0.002 0.000 0.196 72 N C 1.440 176.952 175.510 0.003 0.000 1.024 72 N CA 1.617 54.665 53.050 -0.003 0.000 0.869 72 N CB -0.903 37.599 38.487 0.025 0.000 1.035 72 N HN 0.581 nan 8.380 nan 0.000 0.434 73 L N 1.426 122.649 121.223 -0.000 0.000 2.027 73 L HA -0.079 4.260 4.340 -0.002 0.000 0.206 73 L C 2.188 179.042 176.870 -0.027 0.000 1.074 73 L CA 1.563 56.403 54.840 0.000 0.000 0.745 73 L CB -0.805 41.259 42.059 0.009 0.000 0.898 73 L HN 0.199 nan 8.230 nan 0.000 0.433 74 E N -0.789 119.378 120.200 -0.054 0.000 2.049 74 E HA -0.256 4.092 4.350 -0.002 0.000 0.198 74 E C 2.271 178.795 176.600 -0.127 0.000 1.007 74 E CA 1.708 58.051 56.400 -0.094 0.000 0.809 74 E CB -0.206 29.426 29.700 -0.114 0.000 0.749 74 E HN 0.430 nan 8.360 nan 0.000 0.450 75 L N 0.238 121.368 121.223 -0.155 0.000 2.017 75 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 75 L C 2.540 179.371 176.870 -0.066 0.000 1.073 75 L CA 0.888 55.589 54.840 -0.232 0.000 0.745 75 L CB -0.458 41.462 42.059 -0.231 0.000 0.894 75 L HN 0.253 nan 8.230 nan 0.000 0.432 76 L N -0.486 120.738 121.223 0.002 0.000 2.043 76 L HA -0.276 4.062 4.340 -0.002 0.000 0.212 76 L C 2.922 179.818 176.870 0.045 0.000 1.075 76 L CA 1.332 56.202 54.840 0.050 0.000 0.752 76 L CB -0.559 41.525 42.059 0.042 0.000 0.891 76 L HN 0.297 nan 8.230 nan 0.000 0.432 77 R N 0.772 121.282 120.500 0.017 0.000 2.080 77 R HA -0.209 4.130 4.340 -0.002 0.000 0.236 77 R C 2.292 178.612 176.300 0.034 0.000 1.137 77 R CA 1.925 58.035 56.100 0.015 0.000 0.943 77 R CB -0.377 29.916 30.300 -0.011 0.000 0.846 77 R HN 0.332 nan 8.270 nan 0.000 0.431 78 I N 0.949 121.546 120.570 0.045 0.000 2.151 78 I HA -0.309 3.860 4.170 -0.002 0.000 0.243 78 I C 2.343 178.527 176.117 0.112 0.000 1.080 78 I CA 1.633 62.988 61.300 0.092 0.000 1.339 78 I CB -0.524 37.559 38.000 0.139 0.000 1.039 78 I HN 0.229 nan 8.210 nan 0.000 0.409 79 S N 1.312 117.105 115.700 0.155 0.000 2.368 79 S HA -0.258 4.211 4.470 -0.002 0.000 0.226 79 S C 1.931 176.554 174.600 0.039 0.000 1.044 79 S CA 1.747 60.004 58.200 0.093 0.000 1.062 79 S CB -0.771 62.498 63.200 0.115 0.000 0.931 79 S HN 0.334 nan 8.310 nan 0.000 0.440 80 L N 2.021 123.269 121.223 0.041 0.000 1.970 80 L HA -0.064 4.275 4.340 -0.002 0.000 0.212 80 L C 2.139 179.024 176.870 0.025 0.000 1.071 80 L CA 1.588 56.444 54.840 0.028 0.000 0.751 80 L CB -0.834 41.240 42.059 0.026 0.000 0.889 80 L HN 0.300 nan 8.230 nan 0.000 0.432 81 L N -1.144 120.094 121.223 0.026 0.000 1.978 81 L HA -0.327 4.012 4.340 -0.002 0.000 0.218 81 L C 2.582 179.448 176.870 -0.007 0.000 1.075 81 L CA 1.929 56.772 54.840 0.005 0.000 0.767 81 L CB -1.110 40.958 42.059 0.014 0.000 0.890 81 L HN 0.298 nan 8.230 nan 0.000 0.434 82 L N -0.462 120.776 121.223 0.025 0.000 2.010 82 L HA -0.316 4.023 4.340 -0.002 0.000 0.219 82 L C 2.650 179.602 176.870 0.136 0.000 1.077 82 L CA 1.418 56.301 54.840 0.073 0.000 0.773 82 L CB -0.670 41.405 42.059 0.026 0.000 0.892 82 L HN 0.262 nan 8.230 nan 0.000 0.436 83 I N -0.389 120.229 120.570 0.081 0.000 2.091 83 I HA -0.353 3.816 4.170 -0.002 0.000 0.239 83 I C 2.611 178.793 176.117 0.110 0.000 1.061 83 I CA 1.817 63.178 61.300 0.102 0.000 1.317 83 I CB -1.391 36.635 38.000 0.044 0.000 1.031 83 I HN 0.401 nan 8.210 nan 0.000 0.401 84 Q N 0.507 120.320 119.800 0.022 0.000 2.045 84 Q HA -0.236 4.103 4.340 -0.002 0.000 0.206 84 Q C 2.434 178.271 176.000 -0.271 0.000 0.991 84 Q CA 2.521 58.290 55.803 -0.057 0.000 0.851 84 Q CB -0.462 28.236 28.738 -0.068 0.000 0.911 84 Q HN 0.482 nan 8.270 nan 0.000 0.418 85 S N -0.656 114.825 115.700 -0.365 0.000 2.407 85 S HA -0.195 4.274 4.470 -0.002 0.000 0.235 85 S C 1.046 175.561 174.600 -0.141 0.000 1.036 85 S CA 1.187 59.166 58.200 -0.369 0.000 1.013 85 S CB -0.248 62.855 63.200 -0.163 0.000 0.820 85 S HN 0.546 nan 8.310 nan 0.000 0.476 86 W N 0.827 122.148 121.300 0.034 0.000 3.316 86 W HA 0.443 5.101 4.660 -0.002 0.000 0.327 86 W C 1.502 178.037 176.519 0.027 0.000 1.232 86 W CA -0.564 56.837 57.345 0.093 0.000 1.805 86 W CB 0.016 29.586 29.460 0.183 0.000 1.090 86 W HN 0.271 nan 8.180 nan 0.000 0.654 87 L N 0.116 121.451 121.223 0.187 0.000 2.141 87 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 87 L C 2.236 179.147 176.870 0.069 0.000 1.094 87 L CA 1.215 56.193 54.840 0.229 0.000 0.763 87 L CB -0.156 42.067 42.059 0.274 0.000 0.908 87 L HN 0.003 nan 8.230 nan 0.000 0.437 88 E N -0.468 119.691 120.200 -0.069 0.000 2.079 88 E HA -0.039 4.310 4.350 -0.002 0.000 0.191 88 E C -0.495 175.753 176.600 -0.586 0.000 0.961 88 E CA 0.331 56.578 56.400 -0.255 0.000 0.823 88 E CB -1.483 28.116 29.700 -0.167 0.000 0.789 88 E HN 0.317 nan 8.360 nan 0.000 0.459 89 P HA -0.167 nan 4.420 nan 0.000 0.216 89 P C 1.788 178.689 177.300 -0.665 0.000 1.157 89 P CA 1.019 63.616 63.100 -0.839 0.000 0.880 89 P CB -0.082 31.091 31.700 -0.879 0.000 0.791 90 V N -0.331 119.451 119.914 -0.220 0.000 3.284 90 V HA -0.223 3.896 4.120 -0.002 0.000 0.273 90 V C 2.066 178.118 176.094 -0.071 0.000 1.178 90 V CA 1.654 63.925 62.300 -0.048 0.000 1.177 90 V CB -1.052 30.785 31.823 0.023 0.000 0.793 90 V HN 0.179 nan 8.190 nan 0.000 0.536 91 Q N -0.986 118.654 119.800 -0.268 0.000 2.212 91 Q HA -0.031 4.308 4.340 -0.002 0.000 0.199 91 Q C 1.907 177.935 176.000 0.046 0.000 0.950 91 Q CA 1.225 56.918 55.803 -0.183 0.000 0.863 91 Q CB -0.060 28.501 28.738 -0.294 0.000 0.944 91 Q HN 0.753 nan 8.270 nan 0.000 0.465 92 F N -0.387 119.560 119.950 -0.005 0.000 2.569 92 F HA 0.020 4.546 4.527 -0.002 0.000 0.295 92 F C 1.747 177.514 175.800 -0.054 0.000 1.115 92 F CA 0.011 58.003 58.000 -0.014 0.000 1.450 92 F CB -0.562 38.444 39.000 0.010 0.000 1.107 92 F HN -0.024 nan 8.300 nan 0.000 0.563 93 L N 0.123 121.369 121.223 0.039 0.000 2.599 93 L HA 0.094 4.433 4.340 -0.002 0.000 0.230 93 L C 2.149 178.922 176.870 -0.163 0.000 1.141 93 L CA 0.681 55.401 54.840 -0.200 0.000 0.877 93 L CB -0.842 41.016 42.059 -0.335 0.000 1.009 93 L HN 0.016 nan 8.230 nan 0.000 0.447 94 R N -0.724 119.825 120.500 0.083 0.000 2.105 94 R HA -0.175 4.164 4.340 -0.002 0.000 0.239 94 R C 2.321 178.678 176.300 0.095 0.000 1.135 94 R CA 1.556 57.754 56.100 0.164 0.000 0.967 94 R CB -0.662 29.716 30.300 0.130 0.000 0.861 94 R HN 0.527 nan 8.270 nan 0.000 0.442 95 S N 1.129 116.849 115.700 0.034 0.000 2.365 95 S HA -0.173 4.296 4.470 -0.002 0.000 0.221 95 S C 2.271 176.863 174.600 -0.013 0.000 1.037 95 S CA 1.738 59.948 58.200 0.017 0.000 1.060 95 S CB -1.068 62.138 63.200 0.010 0.000 0.974 95 S HN 0.090 nan 8.310 nan 0.000 0.427 96 V N 1.882 121.722 119.914 -0.123 0.000 2.215 96 V HA -0.241 3.878 4.120 -0.002 0.000 0.249 96 V C 2.326 178.373 176.094 -0.078 0.000 1.054 96 V CA 2.284 64.462 62.300 -0.203 0.000 1.012 96 V CB -1.569 29.916 31.823 -0.565 0.000 0.639 96 V HN 0.427 nan 8.190 nan 0.000 0.448 97 F N 1.040 121.015 119.950 0.042 0.000 2.373 97 F HA -0.015 4.511 4.527 -0.002 0.000 0.300 97 F C 2.298 178.137 175.800 0.065 0.000 1.080 97 F CA 0.833 58.864 58.000 0.052 0.000 1.417 97 F CB -1.271 37.747 39.000 0.029 0.000 1.070 97 F HN 0.119 nan 8.300 nan 0.000 0.546 98 A N 0.040 122.991 122.820 0.219 0.000 1.855 98 A HA -0.146 4.173 4.320 -0.002 0.000 0.213 98 A C 1.800 179.461 177.584 0.129 0.000 1.195 98 A CA 1.415 53.546 52.037 0.157 0.000 0.610 98 A CB -0.817 18.256 19.000 0.122 0.000 0.837 98 A HN 0.344 nan 8.150 nan 0.000 0.444 99 N N 0.267 119.035 118.700 0.113 0.000 2.362 99 N HA 0.090 4.829 4.740 -0.002 0.000 0.211 99 N C -0.712 174.865 175.510 0.112 0.000 1.170 99 N CA -0.019 53.091 53.050 0.100 0.000 0.828 99 N CB -0.111 38.431 38.487 0.090 0.000 1.034 99 N HN 0.195 nan 8.380 nan 0.000 0.475 100 S N 0.973 116.755 115.700 0.137 0.000 2.429 100 S HA 0.052 4.521 4.470 -0.002 0.000 0.292 100 S C 1.218 175.887 174.600 0.115 0.000 1.183 100 S CA -0.463 57.826 58.200 0.147 0.000 1.088 100 S CB 0.659 63.979 63.200 0.200 0.000 1.018 100 S HN 0.264 nan 8.310 nan 0.000 0.511 101 L N 4.324 125.595 121.223 0.080 0.000 2.189 101 L HA -0.084 4.255 4.340 -0.002 0.000 0.214 101 L C 0.941 177.833 176.870 0.036 0.000 1.097 101 L CA 1.151 56.010 54.840 0.032 0.000 0.764 101 L CB -0.632 41.440 42.059 0.022 0.000 0.900 101 L HN 0.480 nan 8.230 nan 0.000 0.436 102 V N 0.749 120.715 119.914 0.087 0.000 2.400 102 V HA -0.134 3.984 4.120 -0.002 0.000 0.263 102 V C 0.407 176.619 176.094 0.197 0.000 1.026 102 V CA -0.456 61.914 62.300 0.117 0.000 1.077 102 V CB -1.032 30.859 31.823 0.114 0.000 1.054 102 V HN 0.050 nan 8.190 nan 0.000 0.477 103 Y N 3.806 124.124 120.300 0.032 0.000 2.480 103 Y HA 0.459 5.008 4.550 -0.002 0.000 0.338 103 Y C 1.419 177.333 175.900 0.023 0.000 1.220 103 Y CA 0.637 58.754 58.100 0.028 0.000 1.430 103 Y CB 1.038 39.511 38.460 0.022 0.000 1.311 103 Y HN 0.779 nan 8.280 nan 0.000 0.575 104 G N 2.116 110.953 108.800 0.062 0.000 2.284 104 G HA2 -0.327 3.631 3.960 -0.002 0.000 0.230 104 G HA3 -0.327 3.631 3.960 -0.002 0.000 0.230 104 G C 1.343 176.249 174.900 0.010 0.000 1.021 104 G CA 0.619 45.664 45.100 -0.091 0.000 0.619 104 G HN 1.178 nan 8.290 nan 0.000 0.510 105 A N 1.117 123.989 122.820 0.087 0.000 1.877 105 A HA -0.085 4.234 4.320 -0.002 0.000 0.218 105 A C 2.719 180.353 177.584 0.083 0.000 1.301 105 A CA 3.894 55.987 52.037 0.093 0.000 0.699 105 A CB -1.355 17.753 19.000 0.180 0.000 0.844 105 A HN 1.440 nan 8.150 nan 0.000 0.464 106 S N 0.443 116.223 115.700 0.132 0.000 2.392 106 S HA -0.241 4.228 4.470 -0.002 0.000 0.225 106 S C 1.645 176.290 174.600 0.077 0.000 1.041 106 S CA 1.518 59.790 58.200 0.119 0.000 1.100 106 S CB -0.999 62.283 63.200 0.138 0.000 1.029 106 S HN 0.645 nan 8.310 nan 0.000 0.424 107 D N 1.879 122.318 120.400 0.065 0.000 2.157 107 D HA -0.110 4.529 4.640 -0.002 0.000 0.191 107 D C 1.237 177.536 176.300 -0.002 0.000 1.004 107 D CA 1.609 55.624 54.000 0.025 0.000 0.854 107 D CB -0.482 40.311 40.800 -0.011 0.000 0.936 107 D HN 0.550 nan 8.370 nan 0.000 0.446 108 S N 1.308 116.996 115.700 -0.020 0.000 3.072 108 S HA 0.041 4.510 4.470 -0.002 0.000 0.306 108 S C 0.105 174.683 174.600 -0.036 0.000 1.207 108 S CA -0.724 57.452 58.200 -0.040 0.000 1.008 108 S CB 0.062 63.224 63.200 -0.064 0.000 1.390 108 S HN 0.031 nan 8.310 nan 0.000 0.523 109 N N 3.997 122.692 118.700 -0.009 0.000 2.406 109 N HA 0.018 4.757 4.740 -0.002 0.000 0.269 109 N C 1.393 176.901 175.510 -0.004 0.000 1.210 109 N CA -0.041 53.019 53.050 0.016 0.000 0.966 109 N CB 0.628 39.144 38.487 0.049 0.000 1.293 109 N HN 0.507 nan 8.380 nan 0.000 0.491 110 V N 4.037 123.905 119.914 -0.077 0.000 2.353 110 V HA -0.335 3.784 4.120 -0.002 0.000 0.260 110 V C 1.862 177.968 176.094 0.020 0.000 1.091 110 V CA 1.881 64.106 62.300 -0.125 0.000 1.088 110 V CB -1.050 30.536 31.823 -0.395 0.000 0.672 110 V HN 0.709 nan 8.190 nan 0.000 0.455 111 Y N 1.328 121.601 120.300 -0.046 0.000 2.274 111 Y HA -0.213 4.336 4.550 -0.002 0.000 0.290 111 Y C 2.051 177.949 175.900 -0.004 0.000 1.145 111 Y CA 1.825 59.919 58.100 -0.010 0.000 1.203 111 Y CB -0.441 38.020 38.460 0.003 0.000 0.984 111 Y HN 0.403 nan 8.280 nan 0.000 0.533 112 D N 0.097 120.446 120.400 -0.086 0.000 2.077 112 D HA -0.200 4.438 4.640 -0.002 0.000 0.193 112 D C 2.145 178.374 176.300 -0.120 0.000 0.989 112 D CA 2.108 56.025 54.000 -0.138 0.000 0.831 112 D CB -0.556 40.206 40.800 -0.063 0.000 0.979 112 D HN 0.325 nan 8.370 nan 0.000 0.449 113 L N 0.163 121.342 121.223 -0.074 0.000 2.043 113 L HA -0.190 4.148 4.340 -0.002 0.000 0.212 113 L C 2.459 179.294 176.870 -0.058 0.000 1.075 113 L CA 1.011 55.814 54.840 -0.063 0.000 0.752 113 L CB -0.566 41.458 42.059 -0.058 0.000 0.891 113 L HN 0.084 nan 8.230 nan 0.000 0.432 114 L N -0.940 120.258 121.223 -0.041 0.000 2.012 114 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 114 L C 2.761 179.593 176.870 -0.062 0.000 1.073 114 L CA 1.168 56.001 54.840 -0.011 0.000 0.748 114 L CB -0.418 41.683 42.059 0.070 0.000 0.891 114 L HN 0.188 nan 8.230 nan 0.000 0.431 115 K N -0.117 120.189 120.400 -0.157 0.000 2.002 115 K HA -0.215 4.104 4.320 -0.002 0.000 0.209 115 K C 1.795 178.326 176.600 -0.116 0.000 1.048 115 K CA 1.580 57.750 56.287 -0.195 0.000 0.930 115 K CB -0.755 31.537 32.500 -0.346 0.000 0.714 115 K HN 0.354 nan 8.250 nan 0.000 0.438 116 D N 0.751 121.089 120.400 -0.103 0.000 2.088 116 D HA -0.202 4.437 4.640 -0.002 0.000 0.191 116 D C 2.021 178.285 176.300 -0.060 0.000 0.992 116 D CA 1.234 55.190 54.000 -0.074 0.000 0.831 116 D CB -0.210 40.550 40.800 -0.065 0.000 0.973 116 D HN 0.015 nan 8.370 nan 0.000 0.447 117 L N 1.530 122.720 121.223 -0.055 0.000 2.051 117 L HA -0.188 4.151 4.340 -0.002 0.000 0.214 117 L C 2.406 179.251 176.870 -0.042 0.000 1.076 117 L CA 1.932 56.744 54.840 -0.046 0.000 0.758 117 L CB -0.815 41.218 42.059 -0.045 0.000 0.890 117 L HN 0.153 nan 8.230 nan 0.000 0.433 118 E N -0.743 119.435 120.200 -0.037 0.000 2.049 118 E HA -0.321 4.027 4.350 -0.002 0.000 0.198 118 E C 2.102 178.684 176.600 -0.030 0.000 1.007 118 E CA 2.009 58.395 56.400 -0.024 0.000 0.809 118 E CB 0.023 29.712 29.700 -0.019 0.000 0.749 118 E HN 0.749 nan 8.360 nan 0.000 0.450 119 E N 1.706 121.882 120.200 -0.041 0.000 2.031 119 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 119 E C 1.929 178.497 176.600 -0.053 0.000 0.994 119 E CA 1.388 57.763 56.400 -0.042 0.000 0.800 119 E CB -0.727 28.947 29.700 -0.044 0.000 0.752 119 E HN 0.143 nan 8.360 nan 0.000 0.447 120 R N 0.236 120.699 120.500 -0.062 0.000 2.159 120 R HA -0.183 4.156 4.340 -0.002 0.000 0.249 120 R C 2.409 178.647 176.300 -0.104 0.000 1.136 120 R CA 1.949 57.999 56.100 -0.082 0.000 0.951 120 R CB -1.070 29.184 30.300 -0.077 0.000 0.876 120 R HN 0.527 nan 8.270 nan 0.000 0.440 121 I N 1.498 122.020 120.570 -0.080 0.000 2.179 121 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 121 I C 2.507 178.587 176.117 -0.061 0.000 1.088 121 I CA 1.388 62.645 61.300 -0.072 0.000 1.357 121 I CB -1.055 36.926 38.000 -0.032 0.000 1.051 121 I HN 0.282 nan 8.210 nan 0.000 0.409 122 Q N 0.526 120.300 119.800 -0.044 0.000 2.061 122 Q HA -0.178 4.161 4.340 -0.002 0.000 0.204 122 Q C 2.210 178.182 176.000 -0.047 0.000 0.984 122 Q CA 2.170 57.954 55.803 -0.031 0.000 0.846 122 Q CB -0.587 28.140 28.738 -0.018 0.000 0.902 122 Q HN 0.484 nan 8.270 nan 0.000 0.421 123 T N 1.865 116.380 114.554 -0.064 0.000 2.580 123 T HA -0.173 4.175 4.350 -0.002 0.000 0.265 123 T C 1.849 176.482 174.700 -0.112 0.000 1.063 123 T CA 1.286 63.338 62.100 -0.080 0.000 1.170 123 T CB -0.366 68.447 68.868 -0.092 0.000 0.863 123 T HN 0.034 nan 8.240 nan 0.000 0.418 124 L N 0.555 121.673 121.223 -0.174 0.000 2.021 124 L HA -0.129 4.209 4.340 -0.002 0.000 0.215 124 L C 2.515 179.304 176.870 -0.136 0.000 1.074 124 L CA 1.783 56.462 54.840 -0.269 0.000 0.760 124 L CB -0.965 40.834 42.059 -0.433 0.000 0.889 124 L HN 0.326 nan 8.230 nan 0.000 0.433 125 M N -1.238 118.314 119.600 -0.079 0.000 2.065 125 M HA -0.163 4.316 4.480 -0.002 0.000 0.259 125 M C 2.135 178.424 176.300 -0.018 0.000 1.069 125 M CA 2.202 57.484 55.300 -0.029 0.000 1.110 125 M CB -0.642 31.947 32.600 -0.017 0.000 1.328 125 M HN 0.284 nan 8.290 nan 0.000 0.405 126 G N -0.246 108.538 108.800 -0.027 0.000 2.480 126 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.216 126 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.216 126 G C 1.449 176.342 174.900 -0.013 0.000 1.200 126 G CA 1.193 46.283 45.100 -0.017 0.000 0.782 126 G HN 0.422 nan 8.290 nan 0.000 0.554 127 R N -0.132 120.354 120.500 -0.023 0.000 2.261 127 R HA 0.057 4.396 4.340 -0.002 0.000 0.236 127 R C 1.284 177.590 176.300 0.011 0.000 1.141 127 R CA 0.561 56.654 56.100 -0.011 0.000 1.001 127 R CB -0.312 29.974 30.300 -0.022 0.000 0.866 127 R HN 0.380 nan 8.270 nan 0.000 0.468 128 L N 0.381 121.612 121.223 0.014 0.000 3.036 128 L HA 0.226 4.565 4.340 -0.002 0.000 0.237 128 L C 0.430 177.314 176.870 0.022 0.000 1.319 128 L CA -0.326 54.532 54.840 0.031 0.000 1.112 128 L CB 0.127 42.215 42.059 0.050 0.000 1.480 128 L HN 0.091 nan 8.230 nan 0.000 0.506 129 E N 0.023 120.234 120.200 0.017 0.000 3.880 129 E HA 0.132 4.481 4.350 -0.002 0.000 0.303 129 E C 0.367 176.976 176.600 0.016 0.000 0.829 129 E CA -0.142 56.268 56.400 0.016 0.000 1.350 129 E CB 0.446 30.153 29.700 0.012 0.000 2.520 129 E HN 0.162 nan 8.360 nan 0.000 0.506 130 D N -1.407 119.000 120.400 0.013 0.000 2.802 130 D HA -0.125 4.514 4.640 -0.002 0.000 0.191 130 D C 0.228 176.534 176.300 0.011 0.000 0.962 130 D CA 1.445 55.452 54.000 0.012 0.000 1.004 130 D CB -1.073 39.735 40.800 0.013 0.000 1.055 130 D HN 0.614 nan 8.370 nan 0.000 0.451 131 G N -0.890 107.918 108.800 0.012 0.000 2.215 131 G HA2 0.218 4.177 3.960 -0.002 0.000 0.198 131 G HA3 0.218 4.177 3.960 -0.002 0.000 0.198 131 G C 0.368 175.275 174.900 0.013 0.000 1.047 131 G CA 0.983 46.090 45.100 0.012 0.000 0.747 131 G HN 1.083 nan 8.290 nan 0.000 0.495 132 S N -0.171 115.539 115.700 0.017 0.000 2.694 132 S HA 0.932 5.401 4.470 -0.002 0.000 0.278 132 S C -1.171 173.443 174.600 0.022 0.000 1.152 132 S CA -0.918 57.293 58.200 0.018 0.000 1.010 132 S CB 0.370 63.582 63.200 0.020 0.000 1.104 132 S HN 0.267 nan 8.310 nan 0.000 0.547 133 P HA 0.403 nan 4.420 nan 0.000 0.272 133 P C -0.735 176.600 177.300 0.059 0.000 1.230 133 P CA -0.269 62.850 63.100 0.031 0.000 0.788 133 P CB 0.334 32.046 31.700 0.021 0.000 0.949 134 R N -1.229 119.321 120.500 0.084 0.000 2.893 134 R HA 0.276 4.615 4.340 -0.002 0.000 0.317 134 R C 0.289 176.711 176.300 0.203 0.000 1.239 134 R CA -0.447 55.719 56.100 0.110 0.000 1.128 134 R CB -1.676 28.676 30.300 0.088 0.000 1.377 134 R HN 0.216 nan 8.270 nan 0.000 0.583 135 T N -0.945 113.757 114.554 0.247 0.000 2.918 135 T HA 0.512 4.861 4.350 -0.002 0.000 0.302 135 T C 0.862 175.700 174.700 0.230 0.000 1.045 135 T CA 1.030 63.393 62.100 0.439 0.000 1.114 135 T CB 0.770 69.787 68.868 0.248 0.000 0.965 135 T HN 0.627 nan 8.240 nan 0.000 0.540 136 G N 2.984 111.880 108.800 0.160 0.000 3.118 136 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.105 136 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.105 136 G C 0.512 175.221 174.900 -0.318 0.000 1.918 136 G CA 0.563 45.620 45.100 -0.071 0.000 1.038 136 G HN 0.642 nan 8.290 nan 0.000 0.293 137 Q N -0.495 119.008 119.800 -0.496 0.000 2.429 137 Q HA 0.506 4.845 4.340 -0.002 0.000 0.230 137 Q C -0.011 175.580 176.000 -0.682 0.000 0.970 137 Q CA -0.374 55.139 55.803 -0.482 0.000 0.778 137 Q CB 0.347 28.928 28.738 -0.261 0.000 2.016 137 Q HN 0.306 nan 8.270 nan 0.000 0.543 138 I N 1.743 122.043 120.570 -0.449 0.000 2.598 138 I HA -0.092 4.077 4.170 -0.002 0.000 0.284 138 I C 0.261 176.185 176.117 -0.322 0.000 1.140 138 I CA 0.624 61.757 61.300 -0.278 0.000 1.420 138 I CB 0.333 38.258 38.000 -0.126 0.000 1.387 138 I HN 0.356 nan 8.210 nan 0.000 0.553 139 F N 4.939 124.902 119.950 0.021 0.000 2.138 139 F HA 0.185 4.711 4.527 -0.002 0.000 0.283 139 F C 1.769 177.585 175.800 0.026 0.000 1.100 139 F CA 1.004 59.016 58.000 0.019 0.000 1.189 139 F CB -0.814 38.195 39.000 0.015 0.000 1.060 139 F HN 0.338 nan 8.300 nan 0.000 0.492 140 K N 0.618 121.138 120.400 0.199 0.000 2.154 140 K HA 0.603 4.922 4.320 -0.002 0.000 0.264 140 K C 0.218 176.880 176.600 0.104 0.000 1.008 140 K CA -0.046 56.320 56.287 0.133 0.000 0.937 140 K CB -1.012 31.555 32.500 0.111 0.000 1.002 140 K HN 0.363 nan 8.250 nan 0.000 0.469 141 Q N 1.426 121.290 119.800 0.106 0.000 2.426 141 Q HA 0.180 4.519 4.340 -0.002 0.000 0.253 141 Q C 0.431 176.520 176.000 0.149 0.000 1.313 141 Q CA 0.704 56.580 55.803 0.121 0.000 0.902 141 Q CB -1.693 27.132 28.738 0.144 0.000 1.563 141 Q HN 0.700 nan 8.270 nan 0.000 0.517 142 T N 2.685 117.307 114.554 0.112 0.000 4.282 142 T HA 0.145 4.494 4.350 -0.002 0.000 0.231 142 T C -0.452 174.329 174.700 0.135 0.000 1.004 142 T CA -0.010 62.157 62.100 0.112 0.000 1.146 142 T CB -0.931 67.978 68.868 0.067 0.000 1.285 142 T HN 0.583 nan 8.240 nan 0.000 0.971 143 Y N 3.954 124.287 120.300 0.055 0.000 2.477 143 Y HA 0.397 4.946 4.550 -0.002 0.000 0.349 143 Y C 0.727 176.662 175.900 0.059 0.000 0.977 143 Y CA -1.403 56.732 58.100 0.059 0.000 1.214 143 Y CB 0.014 38.503 38.460 0.048 0.000 1.124 143 Y HN 0.532 nan 8.280 nan 0.000 0.521 144 S N 4.506 120.387 115.700 0.301 0.000 2.786 144 S HA 0.839 5.308 4.470 -0.002 0.000 0.307 144 S C -0.983 173.749 174.600 0.219 0.000 1.121 144 S CA -0.993 57.358 58.200 0.252 0.000 0.975 144 S CB 2.733 66.070 63.200 0.229 0.000 1.220 144 S HN 0.563 nan 8.310 nan 0.000 0.550 145 K N -0.865 119.615 120.400 0.134 0.000 2.568 145 K HA 0.431 4.750 4.320 -0.002 0.000 0.273 145 K C -0.265 176.365 176.600 0.050 0.000 0.951 145 K CA -0.716 55.562 56.287 -0.016 0.000 0.854 145 K CB 0.952 33.437 32.500 -0.024 0.000 1.424 145 K HN 0.553 nan 8.250 nan 0.000 0.427 146 F N 0.028 119.778 119.950 -0.334 0.000 2.135 146 F HA 0.447 4.973 4.527 -0.002 0.000 0.280 146 F C 0.415 176.171 175.800 -0.073 0.000 1.109 146 F CA 0.729 58.645 58.000 -0.141 0.000 1.163 146 F CB -0.252 38.642 39.000 -0.177 0.000 1.062 146 F HN 0.441 nan 8.300 nan 0.000 0.496 147 D N -1.332 118.273 120.400 -1.324 0.000 2.744 147 D HA 0.306 4.945 4.640 -0.002 0.000 0.304 147 D C -0.692 175.020 176.300 -0.980 0.000 1.179 147 D CA 0.212 53.615 54.000 -0.995 0.000 1.024 147 D CB 2.113 42.459 40.800 -0.756 0.000 1.453 147 D HN 0.281 nan 8.370 nan 0.000 0.529 154 D N 1.333 121.758 120.400 0.042 0.000 2.396 154 D HA 0.522 5.161 4.640 -0.002 0.000 0.225 154 D C 1.072 177.414 176.300 0.070 0.000 1.121 154 D CA -0.169 53.866 54.000 0.059 0.000 0.853 154 D CB 1.666 42.510 40.800 0.074 0.000 1.043 154 D HN 0.369 nan 8.370 nan 0.000 0.500 155 A N 3.949 126.804 122.820 0.058 0.000 1.832 155 A HA -0.121 4.198 4.320 -0.002 0.000 0.214 155 A C 1.982 179.627 177.584 0.102 0.000 1.204 155 A CA 0.667 52.740 52.037 0.062 0.000 0.606 155 A CB -0.727 18.296 19.000 0.038 0.000 0.849 155 A HN 0.575 nan 8.150 nan 0.000 0.445 156 L N -0.795 120.492 121.223 0.107 0.000 2.043 156 L HA -0.176 4.163 4.340 -0.002 0.000 0.212 156 L C 2.443 179.459 176.870 0.243 0.000 1.075 156 L CA 1.653 56.585 54.840 0.155 0.000 0.752 156 L CB -0.444 41.673 42.059 0.098 0.000 0.891 156 L HN 0.413 nan 8.230 nan 0.000 0.432 157 L N -1.005 120.342 121.223 0.207 0.000 2.131 157 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 157 L C 2.501 179.563 176.870 0.320 0.000 1.092 157 L CA 1.429 56.443 54.840 0.291 0.000 0.759 157 L CB -0.349 41.846 42.059 0.227 0.000 0.903 157 L HN 0.194 nan 8.230 nan 0.000 0.435 158 K N -0.133 120.401 120.400 0.224 0.000 2.026 158 K HA -0.171 4.148 4.320 -0.002 0.000 0.208 158 K C 1.814 178.482 176.600 0.113 0.000 1.048 158 K CA 1.877 58.270 56.287 0.177 0.000 0.929 158 K CB -0.166 32.431 32.500 0.161 0.000 0.713 158 K HN 0.401 nan 8.250 nan 0.000 0.439 159 N N -1.135 117.627 118.700 0.104 0.000 2.058 159 N HA -0.214 4.525 4.740 -0.002 0.000 0.191 159 N C 1.715 177.079 175.510 -0.242 0.000 1.037 159 N CA 1.350 54.365 53.050 -0.059 0.000 0.848 159 N CB -0.326 38.149 38.487 -0.021 0.000 1.021 159 N HN 0.165 nan 8.380 nan 0.000 0.422 160 Y N 1.925 122.027 120.300 -0.331 0.000 2.102 160 Y HA -0.211 4.338 4.550 -0.002 0.000 0.280 160 Y C 2.363 178.165 175.900 -0.164 0.000 1.178 160 Y CA 1.816 59.688 58.100 -0.380 0.000 1.146 160 Y CB -0.920 37.658 38.460 0.196 0.000 0.968 160 Y HN -0.002 nan 8.280 nan 0.000 0.504 161 G N 0.188 108.904 108.800 -0.140 0.000 2.440 161 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.218 161 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.218 161 G C 1.756 176.547 174.900 -0.181 0.000 1.154 161 G CA 1.289 46.269 45.100 -0.201 0.000 0.767 161 G HN 0.472 nan 8.290 nan 0.000 0.552 162 L N -0.103 121.059 121.223 -0.102 0.000 1.994 162 L HA -0.031 4.307 4.340 -0.002 0.000 0.208 162 L C 2.970 179.866 176.870 0.042 0.000 1.071 162 L CA 0.649 55.505 54.840 0.028 0.000 0.745 162 L CB -0.535 41.511 42.059 -0.021 0.000 0.892 162 L HN 0.181 nan 8.230 nan 0.000 0.431 163 L N -1.135 120.010 121.223 -0.129 0.000 1.997 163 L HA -0.323 4.016 4.340 -0.002 0.000 0.216 163 L C 2.715 179.581 176.870 -0.007 0.000 1.074 163 L CA 1.780 56.603 54.840 -0.029 0.000 0.763 163 L CB -0.902 41.107 42.059 -0.083 0.000 0.890 163 L HN 0.263 nan 8.230 nan 0.000 0.434 164 Y N 0.294 120.419 120.300 -0.292 0.000 2.114 164 Y HA -0.355 4.194 4.550 -0.002 0.000 0.282 164 Y C 2.653 178.298 175.900 -0.426 0.000 1.165 164 Y CA 1.754 59.473 58.100 -0.635 0.000 1.148 164 Y CB -0.764 36.971 38.460 -1.210 0.000 0.972 164 Y HN 0.181 nan 8.280 nan 0.000 0.504 165 c N -0.222 118.119 118.600 -0.433 0.000 2.440 165 c HA -0.136 4.433 4.570 -0.002 0.000 0.278 165 c C 2.537 176.517 174.090 -0.184 0.000 1.295 165 c CA 0.873 57.026 56.329 -0.293 0.000 1.738 165 c CB -1.939 40.613 42.510 0.069 0.000 1.987 165 c HN 0.723 nan 8.230 nan 0.000 0.492 166 F N 2.074 121.734 119.950 -0.483 0.000 2.102 166 F HA -0.115 4.411 4.527 -0.001 0.000 0.298 166 F C 2.625 178.021 175.800 -0.673 0.000 1.105 166 F CA 1.877 59.248 58.000 -1.049 0.000 1.239 166 F CB -0.707 37.681 39.000 -1.021 0.000 0.991 166 F HN 0.111 nan 8.300 nan 0.000 0.474 167 R N 0.530 120.758 120.500 -0.453 0.000 2.096 167 R HA -0.234 4.105 4.340 -0.002 0.000 0.240 167 R C 2.447 178.445 176.300 -0.503 0.000 1.139 167 R CA 2.158 58.004 56.100 -0.423 0.000 0.952 167 R CB -0.437 29.631 30.300 -0.386 0.000 0.854 167 R HN 0.257 nan 8.270 nan 0.000 0.436 168 K N -0.251 119.818 120.400 -0.551 0.000 2.026 168 K HA -0.140 4.179 4.320 -0.002 0.000 0.208 168 K C 1.408 177.714 176.600 -0.490 0.000 1.048 168 K CA 1.938 57.917 56.287 -0.512 0.000 0.929 168 K CB 0.045 32.194 32.500 -0.586 0.000 0.713 168 K HN 0.292 nan 8.250 nan 0.000 0.439 169 D N -0.015 120.089 120.400 -0.492 0.000 2.234 169 D HA -0.103 4.536 4.640 -0.002 0.000 0.205 169 D C 1.879 177.821 176.300 -0.597 0.000 0.962 169 D CA 0.718 54.453 54.000 -0.442 0.000 0.855 169 D CB 0.100 40.773 40.800 -0.211 0.000 0.951 169 D HN 0.177 nan 8.370 nan 0.000 0.500 170 M N 0.974 120.092 119.600 -0.802 0.000 2.132 170 M HA -0.105 4.374 4.480 -0.002 0.000 0.263 170 M C 1.779 177.585 176.300 -0.823 0.000 1.065 170 M CA 1.061 55.860 55.300 -0.835 0.000 1.122 170 M CB -0.874 31.131 32.600 -0.992 0.000 1.365 170 M HN -0.068 nan 8.290 nan 0.000 0.411 171 D N 0.507 120.322 120.400 -0.976 0.000 2.088 171 D HA -0.166 4.473 4.640 -0.002 0.000 0.191 171 D C 1.853 177.739 176.300 -0.689 0.000 0.992 171 D CA 1.568 54.964 54.000 -1.006 0.000 0.831 171 D CB 0.062 40.417 40.800 -0.741 0.000 0.973 171 D HN 0.229 nan 8.370 nan 0.000 0.447 172 K N -0.133 119.880 120.400 -0.645 0.000 2.077 172 K HA -0.164 4.155 4.320 -0.002 0.000 0.213 172 K C 2.220 178.212 176.600 -1.012 0.000 1.051 172 K CA 1.360 57.124 56.287 -0.872 0.000 0.929 172 K CB -0.405 31.671 32.500 -0.706 0.000 0.715 172 K HN 0.047 nan 8.250 nan 0.000 0.451 173 V N 1.194 120.737 119.914 -0.619 0.000 2.233 173 V HA -0.296 3.823 4.120 -0.002 0.000 0.247 173 V C 2.334 178.262 176.094 -0.276 0.000 1.050 173 V CA 2.056 64.133 62.300 -0.372 0.000 1.010 173 V CB -0.436 31.224 31.823 -0.271 0.000 0.637 173 V HN 0.409 nan 8.190 nan 0.000 0.444 174 E N -0.254 119.765 120.200 -0.302 0.000 2.023 174 E HA -0.258 4.090 4.350 -0.002 0.000 0.196 174 E C 2.299 178.833 176.600 -0.111 0.000 1.003 174 E CA 2.102 58.407 56.400 -0.159 0.000 0.809 174 E CB -0.270 29.347 29.700 -0.137 0.000 0.755 174 E HN 0.587 nan 8.360 nan 0.000 0.449 175 T N 0.664 115.104 114.554 -0.191 0.000 2.624 175 T HA -0.197 4.152 4.350 -0.002 0.000 0.268 175 T C 1.495 176.244 174.700 0.081 0.000 1.041 175 T CA 1.746 63.791 62.100 -0.092 0.000 1.159 175 T CB -0.373 68.396 68.868 -0.165 0.000 0.863 175 T HN 0.152 nan 8.240 nan 0.000 0.434 176 F N 1.142 121.056 119.950 -0.060 0.000 2.075 176 F HA 0.037 4.562 4.527 -0.002 0.000 0.297 176 F C 2.377 178.175 175.800 -0.004 0.000 1.113 176 F CA 0.223 58.201 58.000 -0.036 0.000 1.218 176 F CB -1.424 37.553 39.000 -0.039 0.000 0.984 176 F HN 0.118 nan 8.300 nan 0.000 0.472 177 L N -0.369 120.983 121.223 0.216 0.000 2.043 177 L HA -0.265 4.074 4.340 -0.002 0.000 0.212 177 L C 2.646 179.595 176.870 0.132 0.000 1.075 177 L CA 1.695 56.657 54.840 0.203 0.000 0.752 177 L CB -0.836 41.326 42.059 0.172 0.000 0.891 177 L HN 0.120 nan 8.230 nan 0.000 0.432 178 R N 1.068 121.614 120.500 0.077 0.000 2.083 178 R HA -0.178 4.161 4.340 -0.002 0.000 0.237 178 R C 2.143 178.425 176.300 -0.030 0.000 1.137 178 R CA 1.676 57.783 56.100 0.011 0.000 0.951 178 R CB -0.738 29.566 30.300 0.008 0.000 0.851 178 R HN 0.398 nan 8.270 nan 0.000 0.434 179 I N -0.127 120.453 120.570 0.015 0.000 2.118 179 I HA -0.297 3.872 4.170 -0.002 0.000 0.241 179 I C 2.061 178.126 176.117 -0.087 0.000 1.070 179 I CA 1.697 62.983 61.300 -0.024 0.000 1.327 179 I CB -0.819 37.182 38.000 0.002 0.000 1.034 179 I HN -0.045 nan 8.210 nan 0.000 0.405 180 V N 0.641 120.512 119.914 -0.071 0.000 2.515 180 V HA -0.282 3.837 4.120 -0.002 0.000 0.250 180 V C 2.592 178.345 176.094 -0.569 0.000 1.058 180 V CA 2.078 64.301 62.300 -0.129 0.000 1.064 180 V CB -1.178 30.710 31.823 0.109 0.000 0.675 180 V HN 0.538 nan 8.190 nan 0.000 0.461 181 Q N -0.321 119.023 119.800 -0.760 0.000 2.084 181 Q HA -0.236 4.102 4.340 -0.002 0.000 0.202 181 Q C 2.313 177.955 176.000 -0.597 0.000 0.978 181 Q CA 2.580 57.669 55.803 -1.191 0.000 0.844 181 Q CB -0.323 28.066 28.738 -0.582 0.000 0.898 181 Q HN 0.658 nan 8.270 nan 0.000 0.426 182 c N 0.284 118.683 118.600 -0.336 0.000 2.453 182 c HA -0.031 4.538 4.570 -0.002 0.000 0.277 182 c C 2.688 176.683 174.090 -0.159 0.000 1.262 182 c CA 0.813 57.024 56.329 -0.197 0.000 1.718 182 c CB -0.894 41.537 42.510 -0.131 0.000 2.031 182 c HN 0.525 nan 8.230 nan 0.000 0.480 183 R N 0.402 120.809 120.500 -0.155 0.000 2.189 183 R HA -0.049 4.290 4.340 -0.002 0.000 0.218 183 R C 1.970 178.213 176.300 -0.096 0.000 1.074 183 R CA 1.508 57.544 56.100 -0.107 0.000 0.991 183 R CB 0.012 30.260 30.300 -0.086 0.000 0.883 183 R HN 0.541 nan 8.270 nan 0.000 0.457 184 S N -0.940 114.674 115.700 -0.144 0.000 2.641 184 S HA 0.106 4.574 4.470 -0.002 0.000 0.239 184 S C 0.608 175.167 174.600 -0.068 0.000 1.081 184 S CA -0.226 57.924 58.200 -0.084 0.000 0.904 184 S CB 0.899 64.072 63.200 -0.045 0.000 0.803 184 S HN -0.087 nan 8.310 nan 0.000 0.510 185 V N 4.270 124.094 119.914 -0.151 0.000 2.174 185 V HA 0.231 4.350 4.120 -0.002 0.000 0.259 185 V C -0.829 175.209 176.094 -0.094 0.000 1.261 185 V CA -0.376 61.864 62.300 -0.100 0.000 1.137 185 V CB -0.534 31.206 31.823 -0.138 0.000 1.290 185 V HN 0.370 nan 8.190 nan 0.000 0.486 186 E N 2.996 123.161 120.200 -0.058 0.000 2.026 186 E HA 0.410 4.759 4.350 -0.002 0.000 0.249 186 E C 1.013 177.592 176.600 -0.035 0.000 1.273 186 E CA 0.728 57.101 56.400 -0.045 0.000 0.991 186 E CB -0.004 29.680 29.700 -0.027 0.000 1.076 186 E HN 0.693 nan 8.360 nan 0.000 0.438 187 G N 0.916 109.692 108.800 -0.041 0.000 2.201 187 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.102 187 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.102 187 G C 0.025 174.904 174.900 -0.035 0.000 0.833 187 G CA -0.690 44.391 45.100 -0.031 0.000 1.207 187 G HN 0.218 nan 8.290 nan 0.000 0.435 188 S N 0.942 116.621 115.700 -0.034 0.000 3.911 188 S HA 0.376 4.844 4.470 -0.002 0.000 0.188 188 S C 0.407 174.979 174.600 -0.046 0.000 1.147 188 S CA 0.672 58.851 58.200 -0.034 0.000 0.961 188 S CB -0.715 62.470 63.200 -0.025 0.000 1.582 188 S HN 0.723 nan 8.310 nan 0.000 0.458 189 c N 0.337 118.910 118.600 -0.045 0.000 3.251 189 c HA 0.681 5.250 4.570 -0.002 0.000 0.224 189 c C 0.761 174.828 174.090 -0.038 0.000 2.525 189 c CA 0.771 57.071 56.329 -0.049 0.000 1.189 189 c CB 0.428 42.898 42.510 -0.067 0.000 1.338 189 c HN 0.731 nan 8.230 nan 0.000 0.697 190 G N 0.000 108.778 108.800 -0.036 0.000 5.446 190 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 190 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 190 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 190 G HN 0.000 nan 8.290 nan 0.000 0.925