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 3ff0_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXLDNAIPQG FEDAVELRRK NRETVVKYXN TKGQDRLRRH ELFVEDGCGG DATA SEQUENCE LWTTDTGSPI VIRGKDKLAE HAVWSLKCFP DWEWYNIKVF ETDDPNHFWV DATA SEQUENCE ECDGHGKILF PGYPEGYYEN HFLHSFELDD GKIKRNREFX NVFQQLRALS DATA SEQUENCE IPVPQIKREG IP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.896 174.900 -0.006 0.000 0.946 0 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 3 D N 0.169 120.562 120.400 -0.012 0.000 2.349 3 D HA 0.067 4.707 4.640 -0.000 0.000 0.214 3 D C 1.396 177.686 176.300 -0.016 0.000 1.063 3 D CA 0.190 54.181 54.000 -0.015 0.000 0.847 3 D CB 0.190 40.980 40.800 -0.016 0.000 0.933 3 D HN 0.170 nan 8.370 nan 0.000 0.513 4 N N 1.365 120.057 118.700 -0.013 0.000 2.132 4 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 4 N C 1.395 176.896 175.510 -0.015 0.000 1.015 4 N CA 1.147 54.190 53.050 -0.012 0.000 0.864 4 N CB -0.075 38.406 38.487 -0.009 0.000 1.006 4 N HN 0.162 nan 8.380 nan 0.000 0.430 5 A N -0.102 122.709 122.820 -0.016 0.000 2.379 5 A HA 0.244 4.564 4.320 -0.000 0.000 0.236 5 A C 0.623 178.194 177.584 -0.023 0.000 1.272 5 A CA -0.348 51.679 52.037 -0.017 0.000 0.886 5 A CB -0.015 18.977 19.000 -0.014 0.000 0.962 5 A HN 0.091 nan 8.150 nan 0.000 0.504 6 I N 2.495 123.049 120.570 -0.027 0.000 2.471 6 I HA 0.142 4.312 4.170 -0.000 0.000 0.286 6 I C -2.018 174.072 176.117 -0.045 0.000 1.079 6 I CA -1.612 59.667 61.300 -0.035 0.000 1.398 6 I CB 1.066 39.043 38.000 -0.038 0.000 1.403 6 I HN 0.134 nan 8.210 nan 0.000 0.530 7 P HA 0.084 nan 4.420 nan 0.000 0.271 7 P C -0.799 176.446 177.300 -0.092 0.000 1.216 7 P CA -0.317 62.747 63.100 -0.059 0.000 0.771 7 P CB 0.521 32.189 31.700 -0.053 0.000 0.864 8 Q N 1.297 121.043 119.800 -0.089 0.000 2.260 8 Q HA 0.544 4.884 4.340 -0.000 0.000 0.238 8 Q C 1.028 176.928 176.000 -0.166 0.000 0.948 8 Q CA 0.217 55.945 55.803 -0.125 0.000 0.895 8 Q CB 0.997 29.688 28.738 -0.078 0.000 1.218 8 Q HN 0.857 nan 8.270 nan 0.000 0.470 9 G N 0.260 108.887 108.800 -0.287 0.000 2.660 9 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 9 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 9 G C -1.178 173.407 174.900 -0.525 0.000 1.345 9 G CA -0.744 44.172 45.100 -0.308 0.000 0.877 9 G HN 0.366 nan 8.290 nan 0.000 0.549 10 F N -1.112 118.834 119.950 -0.007 0.000 2.577 10 F HA 0.630 5.157 4.527 -0.000 0.000 0.318 10 F C 1.122 176.919 175.800 -0.004 0.000 1.065 10 F CA -0.252 57.742 58.000 -0.010 0.000 0.929 10 F CB 2.369 41.356 39.000 -0.022 0.000 1.237 10 F HN 0.379 nan 8.300 nan 0.000 0.468 11 E N -1.211 119.095 120.200 0.177 0.000 2.472 11 E HA 0.012 4.362 4.350 -0.000 0.000 0.196 11 E C -0.333 176.318 176.600 0.086 0.000 1.033 11 E CA 0.069 56.527 56.400 0.097 0.000 0.886 11 E CB -0.200 29.535 29.700 0.058 0.000 0.944 11 E HN 0.621 nan 8.360 nan 0.000 0.492 12 D N -0.122 120.338 120.400 0.100 0.000 2.225 12 D HA 0.400 5.040 4.640 -0.000 0.000 0.249 12 D C 0.516 176.840 176.300 0.041 0.000 1.052 12 D CA 0.045 54.077 54.000 0.053 0.000 0.909 12 D CB 1.550 42.367 40.800 0.028 0.000 1.186 12 D HN 0.122 nan 8.370 nan 0.000 0.431 13 A N 1.668 124.504 122.820 0.026 0.000 2.745 13 A HA -0.174 4.146 4.320 -0.000 0.000 0.296 13 A C 1.268 178.874 177.584 0.037 0.000 1.500 13 A CA 0.717 52.767 52.037 0.021 0.000 0.766 13 A CB -2.107 16.895 19.000 0.004 0.000 1.030 13 A HN 0.478 nan 8.150 nan 0.000 0.489 14 V N -1.006 118.934 119.914 0.044 0.000 2.343 14 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 14 V C 2.963 179.086 176.094 0.048 0.000 1.051 14 V CA 3.309 65.642 62.300 0.056 0.000 1.036 14 V CB -0.953 30.900 31.823 0.050 0.000 0.654 14 V HN 1.058 nan 8.190 nan 0.000 0.451 15 E N -0.082 120.138 120.200 0.033 0.000 2.077 15 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 15 E C 2.063 178.679 176.600 0.027 0.000 0.989 15 E CA 1.679 58.094 56.400 0.025 0.000 0.800 15 E CB -0.655 29.053 29.700 0.015 0.000 0.746 15 E HN 0.476 nan 8.360 nan 0.000 0.452 16 L N 0.565 121.806 121.223 0.030 0.000 2.056 16 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 16 L C 2.482 179.394 176.870 0.070 0.000 1.078 16 L CA 2.177 57.038 54.840 0.034 0.000 0.749 16 L CB -0.405 41.671 42.059 0.028 0.000 0.901 16 L HN 0.263 nan 8.230 nan 0.000 0.433 17 R N -1.207 119.352 120.500 0.098 0.000 2.083 17 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 17 R C 2.372 178.779 176.300 0.178 0.000 1.137 17 R CA 1.835 58.048 56.100 0.188 0.000 0.951 17 R CB -0.491 29.902 30.300 0.154 0.000 0.851 17 R HN 0.245 nan 8.270 nan 0.000 0.434 18 R N 0.830 121.387 120.500 0.094 0.000 2.083 18 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 18 R C 2.221 178.518 176.300 -0.005 0.000 1.137 18 R CA 1.736 57.864 56.100 0.048 0.000 0.951 18 R CB -0.642 29.675 30.300 0.029 0.000 0.851 18 R HN 0.389 nan 8.270 nan 0.000 0.434 19 K N 0.314 120.707 120.400 -0.012 0.000 2.009 19 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 19 K C 2.025 178.555 176.600 -0.116 0.000 1.049 19 K CA 1.974 58.230 56.287 -0.052 0.000 0.929 19 K CB -0.258 32.222 32.500 -0.033 0.000 0.714 19 K HN 0.163 nan 8.250 nan 0.000 0.440 20 N N 0.599 119.235 118.700 -0.107 0.000 2.120 20 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 20 N C 1.774 176.924 175.510 -0.598 0.000 1.024 20 N CA 1.107 53.999 53.050 -0.264 0.000 0.852 20 N CB -0.250 38.207 38.487 -0.050 0.000 1.003 20 N HN 0.239 nan 8.380 nan 0.000 0.424 21 R N 1.196 121.414 120.500 -0.470 0.000 2.081 21 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 21 R C 1.966 178.044 176.300 -0.369 0.000 1.131 21 R CA 1.323 57.105 56.100 -0.530 0.000 0.960 21 R CB -0.112 30.164 30.300 -0.041 0.000 0.856 21 R HN 0.322 nan 8.270 nan 0.000 0.436 22 E N -0.608 119.454 120.200 -0.231 0.000 2.097 22 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 22 E C 1.365 177.828 176.600 -0.228 0.000 1.000 22 E CA 2.004 58.296 56.400 -0.180 0.000 0.804 22 E CB 0.025 29.654 29.700 -0.119 0.000 0.740 22 E HN 0.330 nan 8.360 nan 0.000 0.454 23 T N 0.274 114.655 114.554 -0.288 0.000 2.737 23 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 23 T C 1.935 176.385 174.700 -0.415 0.000 1.038 23 T CA 1.246 63.164 62.100 -0.303 0.000 1.144 23 T CB -0.199 68.487 68.868 -0.304 0.000 0.866 23 T HN 0.032 nan 8.240 nan 0.000 0.434 24 V N 1.337 120.865 119.914 -0.643 0.000 2.287 24 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 24 V C 2.678 178.451 176.094 -0.535 0.000 1.053 24 V CA 1.429 63.199 62.300 -0.883 0.000 1.027 24 V CB -0.771 30.411 31.823 -1.067 0.000 0.646 24 V HN 0.307 nan 8.190 nan 0.000 0.447 25 V N -0.273 119.425 119.914 -0.359 0.000 2.287 25 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 25 V C 2.433 178.447 176.094 -0.134 0.000 1.053 25 V CA 2.451 64.630 62.300 -0.202 0.000 1.027 25 V CB -0.677 31.058 31.823 -0.146 0.000 0.646 25 V HN 0.549 nan 8.190 nan 0.000 0.447 26 K N -0.930 119.387 120.400 -0.137 0.000 2.032 26 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 26 K C 1.284 177.858 176.600 -0.043 0.000 1.048 26 K CA 1.225 57.464 56.287 -0.081 0.000 0.927 26 K CB -0.259 32.188 32.500 -0.088 0.000 0.712 26 K HN 0.450 nan 8.250 nan 0.000 0.441 30 T N 2.971 117.557 114.554 0.053 0.000 2.752 30 T HA 0.343 4.693 4.350 -0.000 0.000 0.295 30 T C 0.396 175.134 174.700 0.062 0.000 0.923 30 T CA 0.318 62.430 62.100 0.019 0.000 1.112 30 T CB 0.518 69.346 68.868 -0.067 0.000 0.884 30 T HN 0.201 nan 8.240 nan 0.000 0.525 31 K N 1.685 122.112 120.400 0.044 0.000 2.495 31 K HA 0.783 5.103 4.320 -0.000 0.000 0.268 31 K C 0.625 177.247 176.600 0.036 0.000 1.008 31 K CA -0.904 55.409 56.287 0.043 0.000 0.882 31 K CB 1.133 33.651 32.500 0.030 0.000 1.443 31 K HN 0.593 nan 8.250 nan 0.000 0.447 32 G N 0.953 109.777 108.800 0.040 0.000 2.582 32 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.288 32 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.288 32 G C 0.612 175.536 174.900 0.039 0.000 1.247 32 G CA 0.576 45.699 45.100 0.038 0.000 0.972 32 G HN 0.626 nan 8.290 nan 0.000 0.557 33 Q N 0.394 120.213 119.800 0.032 0.000 2.234 33 Q HA -0.077 4.263 4.340 -0.000 0.000 0.206 33 Q C 2.230 178.252 176.000 0.037 0.000 0.980 33 Q CA 1.937 57.760 55.803 0.034 0.000 0.869 33 Q CB -0.420 28.334 28.738 0.027 0.000 0.912 33 Q HN 0.689 nan 8.270 nan 0.000 0.436 34 D N 0.372 120.789 120.400 0.029 0.000 2.265 34 D HA -0.141 4.499 4.640 -0.000 0.000 0.208 34 D C 1.743 178.061 176.300 0.030 0.000 0.977 34 D CA 0.601 54.614 54.000 0.022 0.000 0.871 34 D CB -0.082 40.724 40.800 0.011 0.000 0.925 34 D HN 0.268 nan 8.370 nan 0.000 0.485 35 R N 0.184 120.710 120.500 0.043 0.000 2.159 35 R HA -0.049 4.291 4.340 -0.000 0.000 0.237 35 R C 2.340 178.701 176.300 0.101 0.000 1.131 35 R CA 0.475 56.612 56.100 0.061 0.000 0.982 35 R CB -0.207 30.136 30.300 0.071 0.000 0.868 35 R HN 0.243 nan 8.270 nan 0.000 0.453 36 L N -0.053 121.229 121.223 0.098 0.000 2.291 36 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 36 L C 1.827 178.829 176.870 0.220 0.000 1.120 36 L CA 1.115 56.040 54.840 0.141 0.000 0.799 36 L CB -0.085 42.035 42.059 0.102 0.000 0.925 36 L HN 0.135 nan 8.230 nan 0.000 0.446 37 R N -0.976 119.588 120.500 0.107 0.000 2.432 37 R HA 0.090 4.430 4.340 -0.000 0.000 0.260 37 R C 1.850 178.054 176.300 -0.161 0.000 0.935 37 R CA -0.200 55.867 56.100 -0.056 0.000 1.080 37 R CB 0.276 30.543 30.300 -0.055 0.000 1.155 37 R HN 0.186 nan 8.270 nan 0.000 0.531 38 R N 1.050 121.563 120.500 0.021 0.000 2.120 38 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 38 R C 1.865 178.287 176.300 0.202 0.000 1.123 38 R CA 1.978 58.117 56.100 0.064 0.000 0.975 38 R CB -0.172 30.153 30.300 0.043 0.000 0.866 38 R HN 0.454 nan 8.270 nan 0.000 0.446 39 H N -1.064 118.126 119.070 0.199 0.000 2.492 39 H HA -0.060 4.496 4.556 -0.000 0.000 0.296 39 H C 1.099 176.599 175.328 0.286 0.000 1.095 39 H CA 1.545 57.702 56.048 0.181 0.000 1.281 39 H CB -0.263 29.506 29.762 0.011 0.000 1.374 39 H HN 0.399 nan 8.280 nan 0.000 0.545 40 E N 0.692 120.705 120.200 -0.311 0.000 2.409 40 E HA -0.027 4.323 4.350 -0.000 0.000 0.198 40 E C 1.310 177.939 176.600 0.049 0.000 1.024 40 E CA 0.501 56.820 56.400 -0.136 0.000 0.861 40 E CB 0.069 29.631 29.700 -0.230 0.000 0.788 40 E HN 0.624 nan 8.360 nan 0.000 0.521 41 L N 0.134 121.446 121.223 0.150 0.000 2.599 41 L HA 0.096 4.436 4.340 -0.000 0.000 0.230 41 L C 0.199 177.067 176.870 -0.004 0.000 1.141 41 L CA -0.011 54.862 54.840 0.055 0.000 0.877 41 L CB 0.002 42.073 42.059 0.020 0.000 1.009 41 L HN -0.005 nan 8.230 nan 0.000 0.447 42 F N -0.511 119.472 119.950 0.055 0.000 2.432 42 F HA 0.363 4.890 4.527 -0.000 0.000 0.329 42 F C 0.637 176.462 175.800 0.041 0.000 1.076 42 F CA -1.306 56.730 58.000 0.060 0.000 1.018 42 F CB 1.131 40.190 39.000 0.098 0.000 1.201 42 F HN -0.330 nan 8.300 nan 0.000 0.489 43 V N 0.005 120.038 119.914 0.199 0.000 3.139 43 V HA 0.127 4.247 4.120 -0.000 0.000 0.307 43 V C 1.186 177.376 176.094 0.160 0.000 1.095 43 V CA -0.557 61.824 62.300 0.135 0.000 1.160 43 V CB 0.757 32.629 31.823 0.082 0.000 1.003 43 V HN 0.888 nan 8.190 nan 0.000 0.489 44 E N 2.047 122.309 120.200 0.105 0.000 2.085 44 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 44 E C 1.326 177.969 176.600 0.072 0.000 0.994 44 E CA 2.038 58.490 56.400 0.087 0.000 0.801 44 E CB -0.270 29.465 29.700 0.059 0.000 0.743 44 E HN 1.062 nan 8.360 nan 0.000 0.453 45 D N -0.907 119.533 120.400 0.067 0.000 2.491 45 D HA 0.140 4.779 4.640 -0.000 0.000 0.228 45 D C 0.602 176.947 176.300 0.075 0.000 1.183 45 D CA 0.050 54.081 54.000 0.052 0.000 0.827 45 D CB -0.500 40.322 40.800 0.037 0.000 0.989 45 D HN 0.143 nan 8.370 nan 0.000 0.494 46 G N 0.128 109.008 108.800 0.133 0.000 2.664 46 G HA2 0.395 4.355 3.960 -0.000 0.000 0.242 46 G HA3 0.395 4.355 3.960 -0.000 0.000 0.242 46 G C 0.280 175.262 174.900 0.136 0.000 1.225 46 G CA 0.110 45.352 45.100 0.236 0.000 0.849 46 G HN 0.626 nan 8.290 nan 0.000 0.581 47 C N -0.755 118.655 119.300 0.183 0.000 3.241 47 C HA 1.064 5.524 4.460 -0.000 0.000 0.312 47 C C 0.290 175.369 174.990 0.148 0.000 1.350 47 C CA 0.011 59.073 59.018 0.074 0.000 1.415 47 C CB 1.394 29.179 27.740 0.076 0.000 1.770 47 C HN 1.518 nan 8.230 nan 0.000 0.466 48 G N -0.685 108.160 108.800 0.075 0.000 2.623 48 G HA2 0.998 4.958 3.960 -0.000 0.000 0.290 48 G HA3 0.998 4.958 3.960 -0.000 0.000 0.290 48 G C -0.520 174.464 174.900 0.139 0.000 1.437 48 G CA 0.138 45.313 45.100 0.125 0.000 0.798 48 G HN 2.572 nan 8.290 nan 0.000 0.488 49 G N -1.601 107.330 108.800 0.219 0.000 2.368 49 G HA2 0.525 4.485 3.960 -0.000 0.000 0.269 49 G HA3 0.525 4.485 3.960 -0.000 0.000 0.269 49 G C -2.076 173.009 174.900 0.307 0.000 1.291 49 G CA -0.181 45.037 45.100 0.196 0.000 0.903 49 G HN 1.529 nan 8.290 nan 0.000 0.483 50 L N 0.936 122.267 121.223 0.179 0.000 2.272 50 L HA 0.656 4.996 4.340 -0.000 0.000 0.289 50 L C 0.381 177.276 176.870 0.043 0.000 1.032 50 L CA -0.745 54.178 54.840 0.138 0.000 0.810 50 L CB 0.875 42.990 42.059 0.094 0.000 1.205 50 L HN 0.692 nan 8.230 nan 0.000 0.422 51 W N 2.888 123.966 121.300 -0.371 0.000 3.211 51 W HA 0.103 4.763 4.660 -0.000 0.000 0.292 51 W C 0.139 176.520 176.519 -0.229 0.000 1.268 51 W CA 0.260 57.355 57.345 -0.418 0.000 1.702 51 W CB 0.500 29.419 29.460 -0.901 0.000 1.092 51 W HN 0.574 nan 8.180 nan 0.000 0.643 52 T N -0.621 113.928 114.554 -0.008 0.000 2.963 52 T HA 0.385 4.735 4.350 -0.000 0.000 0.343 52 T C -0.048 174.648 174.700 -0.008 0.000 1.146 52 T CA -0.316 61.804 62.100 0.034 0.000 1.016 52 T CB 1.260 70.181 68.868 0.089 0.000 1.046 52 T HN -0.093 nan 8.240 nan 0.000 0.496 53 T N -0.833 113.696 114.554 -0.042 0.000 2.916 53 T HA 0.422 4.772 4.350 -0.000 0.000 0.292 53 T C 0.845 175.518 174.700 -0.046 0.000 1.064 53 T CA -0.701 61.373 62.100 -0.044 0.000 1.011 53 T CB 1.812 70.630 68.868 -0.082 0.000 1.152 53 T HN 0.382 nan 8.240 nan 0.000 0.510 54 D N 0.524 120.906 120.400 -0.030 0.000 2.218 54 D HA -0.162 4.478 4.640 -0.000 0.000 0.204 54 D C 1.810 178.095 176.300 -0.025 0.000 0.976 54 D CA 1.781 55.767 54.000 -0.023 0.000 0.853 54 D CB -0.874 39.928 40.800 0.004 0.000 0.939 54 D HN 0.746 nan 8.370 nan 0.000 0.481 55 T N -3.983 110.548 114.554 -0.038 0.000 3.043 55 T HA 0.318 4.668 4.350 -0.000 0.000 0.263 55 T C 1.887 176.556 174.700 -0.051 0.000 1.094 55 T CA 1.248 63.322 62.100 -0.043 0.000 1.127 55 T CB 0.082 68.915 68.868 -0.058 0.000 0.905 55 T HN 0.394 nan 8.240 nan 0.000 0.490 56 G N 0.668 109.432 108.800 -0.060 0.000 2.284 56 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.230 56 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.230 56 G C 0.334 175.173 174.900 -0.100 0.000 1.021 56 G CA 0.113 45.177 45.100 -0.059 0.000 0.619 56 G HN 0.762 nan 8.290 nan 0.000 0.510 57 S N 2.904 118.524 115.700 -0.134 0.000 2.554 57 S HA 0.623 5.093 4.470 -0.000 0.000 0.278 57 S C -2.218 172.186 174.600 -0.326 0.000 1.242 57 S CA -0.884 57.192 58.200 -0.207 0.000 1.051 57 S CB 1.984 65.082 63.200 -0.170 0.000 0.986 57 S HN 0.259 nan 8.310 nan 0.000 0.502 58 P HA 0.194 nan 4.420 nan 0.000 0.269 58 P C -0.838 176.128 177.300 -0.556 0.000 1.215 58 P CA -0.068 62.520 63.100 -0.853 0.000 0.780 58 P CB 0.283 30.887 31.700 -1.828 0.000 0.898 59 I N 2.191 122.500 120.570 -0.436 0.000 2.306 59 I HA 0.194 4.364 4.170 -0.000 0.000 0.288 59 I C -0.398 175.557 176.117 -0.270 0.000 1.036 59 I CA -0.557 60.574 61.300 -0.282 0.000 1.221 59 I CB 0.861 38.755 38.000 -0.176 0.000 1.385 59 I HN -0.047 nan 8.210 nan 0.000 0.472 60 V N 7.494 127.260 119.914 -0.248 0.000 2.459 60 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 60 V C -0.041 175.973 176.094 -0.134 0.000 1.029 60 V CA -0.737 61.475 62.300 -0.147 0.000 0.874 60 V CB 2.281 34.030 31.823 -0.123 0.000 0.985 60 V HN 0.562 nan 8.190 nan 0.000 0.438 61 I N 5.195 125.688 120.570 -0.129 0.000 2.362 61 I HA 0.592 4.762 4.170 -0.000 0.000 0.289 61 I C -0.416 175.634 176.117 -0.111 0.000 0.994 61 I CA -0.485 60.717 61.300 -0.164 0.000 1.158 61 I CB 0.768 38.596 38.000 -0.287 0.000 1.315 61 I HN 0.625 nan 8.210 nan 0.000 0.451 62 R N 5.793 126.240 120.500 -0.089 0.000 2.343 62 R HA 0.678 5.018 4.340 -0.000 0.000 0.320 62 R C -0.259 176.004 176.300 -0.061 0.000 0.956 62 R CA -0.429 55.637 56.100 -0.056 0.000 0.836 62 R CB 1.727 32.006 30.300 -0.035 0.000 1.151 62 R HN 0.999 nan 8.270 nan 0.000 0.450 63 G N 1.999 110.766 108.800 -0.054 0.000 2.692 63 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.686 63 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.686 63 G C 0.225 175.081 174.900 -0.073 0.000 1.243 63 G CA -0.672 44.404 45.100 -0.038 0.000 0.782 63 G HN 0.647 nan 8.290 nan 0.000 0.625 64 K N 0.065 120.446 120.400 -0.031 0.000 2.097 64 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 64 K C 1.982 178.514 176.600 -0.113 0.000 1.049 64 K CA 1.908 58.181 56.287 -0.023 0.000 0.933 64 K CB -0.111 32.452 32.500 0.104 0.000 0.717 64 K HN 0.550 nan 8.250 nan 0.000 0.442 65 D N 0.687 121.033 120.400 -0.089 0.000 2.104 65 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 65 D C 1.785 178.011 176.300 -0.125 0.000 0.994 65 D CA 1.148 55.079 54.000 -0.116 0.000 0.830 65 D CB 0.009 40.770 40.800 -0.065 0.000 0.959 65 D HN 0.015 nan 8.370 nan 0.000 0.452 66 K N 0.260 120.603 120.400 -0.096 0.000 2.097 66 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 66 K C 2.357 178.911 176.600 -0.076 0.000 1.050 66 K CA 0.246 56.484 56.287 -0.081 0.000 0.938 66 K CB -0.374 32.078 32.500 -0.080 0.000 0.718 66 K HN 0.249 nan 8.250 nan 0.000 0.442 67 L N 0.508 121.655 121.223 -0.126 0.000 2.046 67 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 67 L C 2.575 179.412 176.870 -0.054 0.000 1.077 67 L CA 1.239 56.008 54.840 -0.119 0.000 0.747 67 L CB -0.592 41.300 42.059 -0.279 0.000 0.896 67 L HN 0.104 nan 8.230 nan 0.000 0.432 68 A N -0.097 122.576 122.820 -0.244 0.000 1.877 68 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 68 A C 2.180 179.707 177.584 -0.095 0.000 1.186 68 A CA 1.793 53.613 52.037 -0.363 0.000 0.620 68 A CB -0.487 18.060 19.000 -0.756 0.000 0.822 68 A HN 0.442 nan 8.150 nan 0.000 0.443 69 E N -1.452 118.710 120.200 -0.064 0.000 2.077 69 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 69 E C 2.044 178.692 176.600 0.079 0.000 0.989 69 E CA 1.046 57.449 56.400 0.004 0.000 0.800 69 E CB -0.332 29.363 29.700 -0.009 0.000 0.746 69 E HN 0.796 nan 8.360 nan 0.000 0.452 70 H N 0.337 119.414 119.070 0.012 0.000 2.421 70 H HA -0.056 4.500 4.556 -0.000 0.000 0.298 70 H C 1.938 177.393 175.328 0.212 0.000 1.087 70 H CA 1.375 57.478 56.048 0.093 0.000 1.330 70 H CB 0.160 29.938 29.762 0.025 0.000 1.388 70 H HN 0.170 nan 8.280 nan 0.000 0.526 71 A N 0.475 123.396 122.820 0.167 0.000 1.940 71 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 71 A C 2.817 180.450 177.584 0.082 0.000 1.176 71 A CA 1.635 53.755 52.037 0.139 0.000 0.631 71 A CB -0.839 18.257 19.000 0.160 0.000 0.814 71 A HN 0.303 nan 8.150 nan 0.000 0.446 72 V N -2.218 117.742 119.914 0.075 0.000 2.307 72 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 72 V C 2.175 178.301 176.094 0.054 0.000 1.045 72 V CA 1.828 64.162 62.300 0.057 0.000 1.024 72 V CB -1.051 30.804 31.823 0.054 0.000 0.651 72 V HN 0.878 nan 8.190 nan 0.000 0.449 73 W N 0.779 121.999 121.300 -0.134 0.000 2.338 73 W HA -0.249 4.411 4.660 -0.000 0.000 0.304 73 W C 2.917 179.337 176.519 -0.165 0.000 1.212 73 W CA 2.052 59.292 57.345 -0.175 0.000 1.264 73 W CB -0.321 28.997 29.460 -0.237 0.000 1.142 73 W HN 0.178 nan 8.180 nan 0.000 0.512 74 S N 0.272 115.951 115.700 -0.035 0.000 2.359 74 S HA -0.234 4.236 4.470 -0.000 0.000 0.224 74 S C 1.973 176.557 174.600 -0.027 0.000 1.035 74 S CA 1.818 60.004 58.200 -0.023 0.000 1.018 74 S CB -0.644 62.613 63.200 0.095 0.000 0.876 74 S HN 0.358 nan 8.310 nan 0.000 0.448 75 L N 0.999 122.211 121.223 -0.018 0.000 2.201 75 L HA -0.059 4.280 4.340 -0.000 0.000 0.212 75 L C 2.610 179.438 176.870 -0.070 0.000 1.105 75 L CA 1.356 56.194 54.840 -0.004 0.000 0.775 75 L CB -0.325 41.744 42.059 0.017 0.000 0.913 75 L HN 0.364 nan 8.230 nan 0.000 0.440 76 K N -0.592 119.709 120.400 -0.165 0.000 2.007 76 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 76 K C 2.058 178.473 176.600 -0.309 0.000 1.047 76 K CA 1.728 57.886 56.287 -0.215 0.000 0.937 76 K CB -0.056 32.292 32.500 -0.253 0.000 0.718 76 K HN 0.329 nan 8.250 nan 0.000 0.438 77 C N -0.022 118.944 119.300 -0.558 0.000 2.533 77 C HA 0.190 4.650 4.460 -0.000 0.000 0.272 77 C C 0.348 174.892 174.990 -0.743 0.000 1.371 77 C CA -0.396 58.184 59.018 -0.729 0.000 1.758 77 C CB -0.580 26.405 27.740 -1.258 0.000 1.972 77 C HN 0.300 nan 8.230 nan 0.000 0.522 78 F N 1.183 121.024 119.950 -0.182 0.000 2.584 78 F HA 0.304 4.831 4.527 -0.000 0.000 0.328 78 F C -1.495 174.315 175.800 0.017 0.000 1.407 78 F CA -2.007 55.965 58.000 -0.045 0.000 1.145 78 F CB 0.160 39.081 39.000 -0.132 0.000 1.440 78 F HN 0.002 nan 8.300 nan 0.000 0.580 79 P HA -0.129 nan 4.420 nan 0.000 0.221 79 P C 0.426 177.792 177.300 0.110 0.000 1.150 79 P CA 1.471 64.618 63.100 0.079 0.000 0.800 79 P CB 0.275 31.993 31.700 0.031 0.000 0.787 80 D N -3.313 117.176 120.400 0.148 0.000 2.571 80 D HA -0.037 4.603 4.640 -0.000 0.000 0.239 80 D C 0.069 176.433 176.300 0.107 0.000 1.267 80 D CA -0.915 53.147 54.000 0.102 0.000 0.823 80 D CB -1.141 39.696 40.800 0.062 0.000 1.056 80 D HN 0.176 nan 8.370 nan 0.000 0.494 81 W N 2.841 124.116 121.300 -0.042 0.000 2.295 81 W HA 0.123 4.783 4.660 -0.000 0.000 0.335 81 W C -0.215 176.172 176.519 -0.219 0.000 1.351 81 W CA 0.539 57.793 57.345 -0.152 0.000 1.273 81 W CB 0.608 29.913 29.460 -0.257 0.000 1.214 81 W HN 0.175 nan 8.180 nan 0.000 0.563 82 E N 5.738 125.430 120.200 -0.848 0.000 2.317 82 E HA 0.346 4.696 4.350 -0.000 0.000 0.270 82 E C -1.735 174.389 176.600 -0.793 0.000 0.885 82 E CA -0.885 55.164 56.400 -0.585 0.000 0.760 82 E CB 0.938 30.536 29.700 -0.171 0.000 1.227 82 E HN 0.375 nan 8.360 nan 0.000 0.434 83 W N 2.422 123.618 121.300 -0.174 0.000 2.381 83 W HA 0.446 5.106 4.660 0.000 0.000 0.329 83 W C -0.387 176.167 176.519 0.059 0.000 1.157 83 W CA -0.352 56.941 57.345 -0.086 0.000 1.240 83 W CB 0.735 30.184 29.460 -0.017 0.000 1.199 83 W HN 0.553 nan 8.180 nan 0.000 0.579 84 Y N -1.384 118.963 120.300 0.077 0.000 2.705 84 Y HA 0.398 4.948 4.550 -0.000 0.000 0.332 84 Y C -0.123 175.808 175.900 0.052 0.000 1.221 84 Y CA -2.655 55.454 58.100 0.015 0.000 1.059 84 Y CB 0.271 38.673 38.460 -0.096 0.000 1.298 84 Y HN 0.548 nan 8.280 nan 0.000 0.459 85 N N 0.379 119.123 118.700 0.073 0.000 2.725 85 N HA -0.196 4.544 4.740 -0.000 0.000 0.251 85 N C -1.148 174.365 175.510 0.005 0.000 1.031 85 N CA 1.177 54.230 53.050 0.006 0.000 0.720 85 N CB -1.139 37.297 38.487 -0.085 0.000 0.930 85 N HN 0.762 nan 8.380 nan 0.000 0.543 86 I N -0.018 120.572 120.570 0.033 0.000 2.416 86 I HA 0.085 4.255 4.170 -0.000 0.000 0.288 86 I C 0.766 176.880 176.117 -0.005 0.000 1.051 86 I CA -0.169 61.146 61.300 0.024 0.000 1.375 86 I CB 0.823 38.840 38.000 0.029 0.000 1.407 86 I HN -0.039 nan 8.210 nan 0.000 0.516 87 K N 6.184 126.576 120.400 -0.014 0.000 2.463 87 K HA 0.506 4.826 4.320 -0.000 0.000 0.255 87 K C -1.487 174.997 176.600 -0.193 0.000 0.942 87 K CA -0.486 55.718 56.287 -0.137 0.000 0.814 87 K CB 1.506 33.915 32.500 -0.152 0.000 1.122 87 K HN 0.328 nan 8.250 nan 0.000 0.425 88 V N 5.788 125.564 119.914 -0.231 0.000 2.394 88 V HA 0.491 4.611 4.120 -0.000 0.000 0.282 88 V C -0.813 175.171 176.094 -0.183 0.000 1.031 88 V CA -0.524 61.736 62.300 -0.067 0.000 0.881 88 V CB 0.532 32.362 31.823 0.012 0.000 0.982 88 V HN 0.600 nan 8.190 nan 0.000 0.451 89 F N 2.687 122.782 119.950 0.242 0.000 2.402 89 F HA 0.460 4.987 4.527 -0.000 0.000 0.355 89 F C 0.793 176.692 175.800 0.164 0.000 1.123 89 F CA -0.625 57.495 58.000 0.199 0.000 1.021 89 F CB 1.013 40.128 39.000 0.192 0.000 1.160 89 F HN 0.478 nan 8.300 nan 0.000 0.451 90 E N 1.082 121.398 120.200 0.193 0.000 2.409 90 E HA 0.330 4.680 4.350 -0.000 0.000 0.257 90 E C 0.217 176.807 176.600 -0.017 0.000 1.150 90 E CA -0.067 56.216 56.400 -0.194 0.000 0.942 90 E CB 0.891 30.589 29.700 -0.002 0.000 0.979 90 E HN 0.671 nan 8.360 nan 0.000 0.447 91 T N -2.474 111.904 114.554 -0.294 0.000 2.831 91 T HA 0.111 4.461 4.350 -0.000 0.000 0.287 91 T C 0.650 174.918 174.700 -0.718 0.000 1.070 91 T CA -0.655 61.316 62.100 -0.214 0.000 1.010 91 T CB 1.102 69.881 68.868 -0.149 0.000 1.264 91 T HN 0.493 nan 8.240 nan 0.000 0.532 92 D N -0.314 119.717 120.400 -0.615 0.000 2.263 92 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 92 D C 0.289 176.262 176.300 -0.545 0.000 0.971 92 D CA 0.479 53.988 54.000 -0.818 0.000 0.867 92 D CB -0.357 40.270 40.800 -0.288 0.000 0.929 92 D HN 0.584 nan 8.370 nan 0.000 0.492 93 D N 1.631 121.818 120.400 -0.355 0.000 2.316 93 D HA 0.070 4.710 4.640 -0.000 0.000 0.245 93 D C -1.473 174.676 176.300 -0.252 0.000 1.171 93 D CA -2.321 51.548 54.000 -0.217 0.000 0.856 93 D CB 1.763 42.515 40.800 -0.079 0.000 1.090 93 D HN -0.070 nan 8.370 nan 0.000 0.476 94 P HA -0.060 nan 4.420 nan 0.000 0.230 94 P C 0.305 177.626 177.300 0.035 0.000 1.158 94 P CA 0.524 63.546 63.100 -0.130 0.000 0.769 94 P CB 0.484 32.147 31.700 -0.063 0.000 0.807 95 N N -1.415 117.306 118.700 0.036 0.000 2.236 95 N HA -0.000 4.740 4.740 -0.000 0.000 0.196 95 N C -0.167 175.435 175.510 0.154 0.000 1.114 95 N CA 0.155 53.269 53.050 0.108 0.000 0.859 95 N CB 0.046 38.551 38.487 0.030 0.000 0.982 95 N HN 0.401 nan 8.380 nan 0.000 0.493 96 H N -0.644 118.426 119.070 0.001 0.000 2.658 96 H HA 0.330 4.886 4.556 -0.000 0.000 0.337 96 H C -1.228 174.034 175.328 -0.109 0.000 1.009 96 H CA -0.560 55.472 56.048 -0.026 0.000 1.231 96 H CB 0.721 30.426 29.762 -0.094 0.000 1.508 96 H HN -0.228 nan 8.280 nan 0.000 0.517 97 F N 3.328 123.385 119.950 0.178 0.000 2.561 97 F HA 0.381 4.908 4.527 0.000 0.000 0.321 97 F C -0.954 174.894 175.800 0.081 0.000 1.065 97 F CA -0.664 57.437 58.000 0.167 0.000 0.934 97 F CB 1.319 40.377 39.000 0.097 0.000 1.215 97 F HN 0.480 nan 8.300 nan 0.000 0.471 98 W N 1.359 122.919 121.300 0.434 0.000 2.736 98 W HA 0.770 5.430 4.660 -0.000 0.000 0.335 98 W C -1.442 175.365 176.519 0.480 0.000 1.059 98 W CA -0.858 56.703 57.345 0.360 0.000 1.226 98 W CB 1.918 31.459 29.460 0.136 0.000 1.416 98 W HN 0.114 nan 8.180 nan 0.000 0.505 99 V N 2.161 122.466 119.914 0.652 0.000 2.531 99 V HA 0.303 4.423 4.120 -0.000 0.000 0.301 99 V C -0.562 175.804 176.094 0.452 0.000 1.034 99 V CA -1.175 61.423 62.300 0.497 0.000 0.865 99 V CB 1.567 33.598 31.823 0.347 0.000 0.995 99 V HN 0.544 nan 8.190 nan 0.000 0.424 100 E N 3.727 124.175 120.200 0.413 0.000 2.175 100 E HA 0.718 5.068 4.350 -0.000 0.000 0.278 100 E C -0.725 175.948 176.600 0.122 0.000 0.969 100 E CA -0.337 56.221 56.400 0.263 0.000 0.796 100 E CB 1.634 31.551 29.700 0.362 0.000 1.104 100 E HN 0.997 nan 8.360 nan 0.000 0.395 101 C N 1.634 120.917 119.300 -0.027 0.000 3.295 101 C HA 0.568 5.028 4.460 -0.000 0.000 0.341 101 C C -1.267 173.654 174.990 -0.115 0.000 1.418 101 C CA -0.992 58.006 59.018 -0.033 0.000 1.240 101 C CB 1.063 28.835 27.740 0.052 0.000 1.562 101 C HN 0.680 nan 8.230 nan 0.000 0.457 102 D N -0.093 120.201 120.400 -0.177 0.000 2.326 102 D HA 0.719 5.359 4.640 -0.000 0.000 0.248 102 D C -0.105 176.154 176.300 -0.067 0.000 1.001 102 D CA 0.276 54.153 54.000 -0.204 0.000 0.961 102 D CB 2.029 42.347 40.800 -0.802 0.000 1.183 102 D HN 1.185 nan 8.370 nan 0.000 0.502 103 G N -0.370 108.520 108.800 0.150 0.000 2.706 103 G HA2 0.627 4.587 3.960 -0.000 0.000 0.297 103 G HA3 0.627 4.587 3.960 -0.000 0.000 0.297 103 G C -1.532 173.053 174.900 -0.524 0.000 1.403 103 G CA -0.684 44.287 45.100 -0.216 0.000 0.954 103 G HN 0.708 nan 8.290 nan 0.000 0.500 104 H N -1.316 116.992 119.070 -1.270 0.000 3.014 104 H HA 0.838 5.394 4.556 -0.000 0.000 0.337 104 H C -0.120 174.610 175.328 -0.997 0.000 1.320 104 H CA -0.997 54.473 56.048 -0.964 0.000 1.128 104 H CB 2.211 31.831 29.762 -0.237 0.000 1.862 104 H HN 1.582 nan 8.280 nan 0.000 0.536 105 G N 0.696 109.172 108.800 -0.539 0.000 2.321 105 G HA2 0.152 4.112 3.960 -0.000 0.000 0.298 105 G HA3 0.152 4.112 3.960 -0.000 0.000 0.298 105 G C -1.722 173.057 174.900 -0.201 0.000 1.385 105 G CA -1.294 43.683 45.100 -0.205 0.000 0.856 105 G HN 0.623 nan 8.290 nan 0.000 0.584 106 K N -0.483 119.978 120.400 0.101 0.000 2.414 106 K HA 0.365 4.685 4.320 -0.000 0.000 0.272 106 K C -0.316 176.366 176.600 0.136 0.000 0.993 106 K CA 0.152 56.526 56.287 0.144 0.000 0.964 106 K CB 1.522 34.107 32.500 0.142 0.000 0.925 106 K HN 0.440 nan 8.250 nan 0.000 0.487 107 I N 3.769 124.354 120.570 0.024 0.000 2.418 107 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 107 I C -1.359 174.628 176.117 -0.216 0.000 1.008 107 I CA -0.759 60.419 61.300 -0.204 0.000 1.104 107 I CB 0.714 38.520 38.000 -0.325 0.000 1.264 107 I HN 0.459 nan 8.210 nan 0.000 0.438 108 L N 8.507 129.574 121.223 -0.260 0.000 2.470 108 L HA 0.411 4.751 4.340 -0.000 0.000 0.253 108 L C -1.194 175.677 176.870 0.002 0.000 1.163 108 L CA -0.343 54.430 54.840 -0.112 0.000 0.932 108 L CB 0.547 42.541 42.059 -0.108 0.000 1.213 108 L HN 0.420 nan 8.230 nan 0.000 0.485 109 F N 2.394 122.225 119.950 -0.197 0.000 2.410 109 F HA 0.480 5.006 4.527 -0.000 0.000 0.349 109 F C -1.816 174.032 175.800 0.079 0.000 1.117 109 F CA -3.271 54.683 58.000 -0.077 0.000 1.104 109 F CB 0.954 39.961 39.000 0.012 0.000 1.122 109 F HN 0.160 nan 8.300 nan 0.000 0.483 110 P HA 0.240 nan 4.420 nan 0.000 0.265 110 P C 0.687 178.034 177.300 0.079 0.000 1.193 110 P CA 0.815 63.970 63.100 0.092 0.000 0.765 110 P CB 0.660 32.381 31.700 0.035 0.000 0.823 111 G N 0.789 109.574 108.800 -0.024 0.000 2.195 111 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.246 111 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.246 111 G C -0.354 174.319 174.900 -0.378 0.000 0.984 111 G CA -0.290 44.683 45.100 -0.212 0.000 0.633 111 G HN 0.468 nan 8.290 nan 0.000 0.525 112 Y N 1.002 121.337 120.300 0.059 0.000 2.509 112 Y HA 0.616 5.166 4.550 -0.000 0.000 0.341 112 Y C -1.884 174.026 175.900 0.017 0.000 1.038 112 Y CA -2.359 55.766 58.100 0.041 0.000 1.089 112 Y CB 1.392 39.880 38.460 0.046 0.000 1.241 112 Y HN -0.032 nan 8.280 nan 0.000 0.468 113 P HA 0.018 nan 4.420 nan 0.000 0.271 113 P C -0.562 176.784 177.300 0.077 0.000 1.218 113 P CA -0.448 62.708 63.100 0.093 0.000 0.780 113 P CB 0.605 32.352 31.700 0.078 0.000 0.901 114 E N 0.544 120.774 120.200 0.050 0.000 2.502 114 E HA 0.281 4.631 4.350 -0.000 0.000 0.261 114 E C 0.146 176.772 176.600 0.043 0.000 0.974 114 E CA 0.105 56.525 56.400 0.034 0.000 0.936 114 E CB 0.049 29.770 29.700 0.035 0.000 0.926 114 E HN 0.634 nan 8.360 nan 0.000 0.459 115 G N 2.724 111.545 108.800 0.035 0.000 2.949 115 G HA2 0.342 4.302 3.960 -0.000 0.000 0.285 115 G HA3 0.342 4.302 3.960 -0.000 0.000 0.285 115 G C -2.063 172.939 174.900 0.170 0.000 1.395 115 G CA -0.673 44.477 45.100 0.085 0.000 0.901 115 G HN 0.518 nan 8.290 nan 0.000 0.519 116 Y N 0.169 120.529 120.300 0.100 0.000 2.341 116 Y HA 0.619 5.168 4.550 -0.000 0.000 0.338 116 Y C -1.553 174.510 175.900 0.271 0.000 0.965 116 Y CA -1.201 56.992 58.100 0.156 0.000 1.108 116 Y CB 1.785 40.300 38.460 0.093 0.000 1.180 116 Y HN 0.505 nan 8.280 nan 0.000 0.458 117 Y N 5.746 125.834 120.300 -0.354 0.000 2.328 117 Y HA 0.503 5.053 4.550 -0.000 0.000 0.337 117 Y C -1.137 174.791 175.900 0.047 0.000 0.966 117 Y CA -1.395 56.705 58.100 -0.001 0.000 1.136 117 Y CB 0.981 39.554 38.460 0.190 0.000 1.170 117 Y HN 0.644 nan 8.280 nan 0.000 0.470 118 E N 5.183 125.460 120.200 0.128 0.000 2.224 118 E HA 0.313 4.663 4.350 -0.000 0.000 0.265 118 E C -1.321 175.313 176.600 0.057 0.000 0.878 118 E CA -0.931 55.529 56.400 0.100 0.000 0.759 118 E CB 2.014 31.884 29.700 0.283 0.000 1.164 118 E HN 0.536 nan 8.360 nan 0.000 0.414 119 N N 0.985 119.711 118.700 0.044 0.000 2.610 119 N HA 0.267 5.007 4.740 -0.000 0.000 0.264 119 N C -1.889 173.695 175.510 0.124 0.000 1.348 119 N CA -0.641 52.414 53.050 0.008 0.000 0.819 119 N CB 1.677 40.008 38.487 -0.259 0.000 1.521 119 N HN 0.472 nan 8.380 nan 0.000 0.497 120 H N 0.276 119.268 119.070 -0.131 0.000 2.469 120 H HA 0.608 5.164 4.556 -0.000 0.000 0.342 120 H C -1.152 174.067 175.328 -0.181 0.000 1.115 120 H CA -0.159 55.886 56.048 -0.005 0.000 1.204 120 H CB 0.427 30.194 29.762 0.008 0.000 1.492 120 H HN 0.282 nan 8.280 nan 0.000 0.499 121 F N 4.198 123.988 119.950 -0.267 0.000 2.551 121 F HA 0.404 4.931 4.527 -0.000 0.000 0.316 121 F C -0.926 174.763 175.800 -0.185 0.000 1.089 121 F CA -0.841 57.076 58.000 -0.139 0.000 0.915 121 F CB 1.571 40.508 39.000 -0.104 0.000 1.186 121 F HN 0.287 nan 8.300 nan 0.000 0.456 122 L N 3.722 125.019 121.223 0.122 0.000 2.322 122 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 122 L C -0.705 176.285 176.870 0.201 0.000 1.014 122 L CA -0.706 54.262 54.840 0.213 0.000 0.815 122 L CB 1.413 43.592 42.059 0.200 0.000 1.247 122 L HN 0.551 nan 8.230 nan 0.000 0.421 123 H N 1.544 120.774 119.070 0.267 0.000 2.505 123 H HA 0.273 4.829 4.556 -0.000 0.000 0.338 123 H C -0.763 174.434 175.328 -0.218 0.000 1.057 123 H CA -0.381 55.630 56.048 -0.062 0.000 1.202 123 H CB 2.484 32.080 29.762 -0.276 0.000 1.466 123 H HN 0.487 nan 8.280 nan 0.000 0.499 124 S N 3.782 119.191 115.700 -0.484 0.000 2.462 124 S HA 0.484 4.954 4.470 -0.000 0.000 0.294 124 S C -0.977 173.047 174.600 -0.962 0.000 1.144 124 S CA -0.572 57.038 58.200 -0.984 0.000 1.088 124 S CB -0.064 62.450 63.200 -1.142 0.000 1.009 124 S HN 0.358 nan 8.310 nan 0.000 0.484 125 F N 2.743 122.385 119.950 -0.514 0.000 2.477 125 F HA 0.441 4.968 4.527 -0.000 0.000 0.335 125 F C 0.352 175.843 175.800 -0.515 0.000 1.130 125 F CA -0.678 57.045 58.000 -0.462 0.000 0.948 125 F CB 1.885 40.656 39.000 -0.381 0.000 1.154 125 F HN 0.516 nan 8.300 nan 0.000 0.439 126 E N 4.126 124.096 120.200 -0.384 0.000 2.158 126 E HA 0.658 5.008 4.350 -0.000 0.000 0.271 126 E C -1.200 175.291 176.600 -0.183 0.000 0.911 126 E CA -0.661 55.529 56.400 -0.350 0.000 0.767 126 E CB 2.063 31.511 29.700 -0.420 0.000 1.120 126 E HN 0.399 nan 8.360 nan 0.000 0.405 127 L N 1.688 122.845 121.223 -0.109 0.000 2.279 127 L HA 0.541 4.881 4.340 -0.000 0.000 0.262 127 L C -0.739 176.095 176.870 -0.061 0.000 1.019 127 L CA -0.754 54.026 54.840 -0.100 0.000 0.823 127 L CB 1.593 43.588 42.059 -0.106 0.000 1.358 127 L HN 0.394 nan 8.230 nan 0.000 0.432 128 D N 0.374 120.739 120.400 -0.059 0.000 2.479 128 D HA 0.218 4.858 4.640 -0.000 0.000 0.246 128 D C -0.736 175.543 176.300 -0.035 0.000 1.336 128 D CA -0.275 53.705 54.000 -0.034 0.000 0.967 128 D CB 0.819 41.605 40.800 -0.024 0.000 1.275 128 D HN 0.536 nan 8.370 nan 0.000 0.577 129 D N 3.460 123.845 120.400 -0.026 0.000 2.686 129 D HA -0.166 4.474 4.640 -0.000 0.000 0.235 129 D C 1.051 177.325 176.300 -0.043 0.000 1.160 129 D CA 2.433 56.418 54.000 -0.025 0.000 0.645 129 D CB -1.054 39.736 40.800 -0.016 0.000 1.039 129 D HN 0.926 nan 8.370 nan 0.000 0.423 130 G N -0.601 108.159 108.800 -0.067 0.000 2.175 130 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.244 130 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.244 130 G C 0.319 175.145 174.900 -0.125 0.000 0.982 130 G CA 0.491 45.531 45.100 -0.100 0.000 0.641 130 G HN 0.576 nan 8.290 nan 0.000 0.527 131 K N 0.020 120.355 120.400 -0.110 0.000 2.259 131 K HA 0.641 4.961 4.320 -0.000 0.000 0.249 131 K C 0.080 176.573 176.600 -0.179 0.000 0.942 131 K CA -0.988 55.224 56.287 -0.125 0.000 0.816 131 K CB 2.021 34.491 32.500 -0.051 0.000 1.155 131 K HN 0.182 nan 8.250 nan 0.000 0.428 132 I N 3.177 123.557 120.570 -0.316 0.000 2.471 132 I HA 0.012 4.182 4.170 -0.000 0.000 0.286 132 I C 1.341 177.342 176.117 -0.194 0.000 1.079 132 I CA 0.158 61.199 61.300 -0.431 0.000 1.398 132 I CB 0.579 37.975 38.000 -1.007 0.000 1.403 132 I HN 0.498 nan 8.210 nan 0.000 0.530 133 K N 4.913 125.251 120.400 -0.103 0.000 2.128 133 K HA 0.151 4.471 4.320 -0.000 0.000 0.202 133 K C 0.763 177.391 176.600 0.047 0.000 1.050 133 K CA 0.626 56.915 56.287 0.002 0.000 0.966 133 K CB 0.333 32.809 32.500 -0.039 0.000 0.759 133 K HN 0.485 nan 8.250 nan 0.000 0.454 134 R N 1.070 121.534 120.500 -0.061 0.000 2.535 134 R HA 0.144 4.484 4.340 -0.000 0.000 0.274 134 R C -2.022 174.132 176.300 -0.244 0.000 1.090 134 R CA -0.464 55.590 56.100 -0.077 0.000 0.930 134 R CB 1.345 31.553 30.300 -0.153 0.000 1.223 134 R HN 0.011 nan 8.270 nan 0.000 0.441 135 N N 2.164 120.747 118.700 -0.195 0.000 2.362 135 N HA 0.425 5.165 4.740 -0.000 0.000 0.298 135 N C -1.447 173.754 175.510 -0.515 0.000 1.048 135 N CA -0.637 52.108 53.050 -0.508 0.000 0.858 135 N CB 1.332 39.510 38.487 -0.515 0.000 1.218 135 N HN 0.488 nan 8.380 nan 0.000 0.488 136 R N 1.878 121.957 120.500 -0.702 0.000 2.513 136 R HA 0.304 4.644 4.340 -0.000 0.000 0.301 136 R C -0.955 175.059 176.300 -0.476 0.000 0.968 136 R CA -0.743 54.869 56.100 -0.814 0.000 0.872 136 R CB 1.833 31.272 30.300 -1.435 0.000 1.177 136 R HN 0.606 nan 8.270 nan 0.000 0.444 137 E N 3.059 123.091 120.200 -0.280 0.000 2.175 137 E HA 0.358 4.708 4.350 -0.000 0.000 0.278 137 E C -0.803 175.642 176.600 -0.258 0.000 0.969 137 E CA -0.272 56.035 56.400 -0.156 0.000 0.796 137 E CB 1.290 31.055 29.700 0.109 0.000 1.104 137 E HN 0.232 nan 8.360 nan 0.000 0.395 141 V N 2.767 122.614 119.914 -0.113 0.000 2.407 141 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 141 V C 1.862 177.928 176.094 -0.048 0.000 1.055 141 V CA 1.595 63.821 62.300 -0.123 0.000 1.049 141 V CB -0.816 30.863 31.823 -0.240 0.000 0.662 141 V HN 0.563 nan 8.190 nan 0.000 0.455 142 F N 0.326 120.312 119.950 0.060 0.000 2.202 142 F HA -0.176 4.351 4.527 -0.000 0.000 0.301 142 F C 2.595 178.442 175.800 0.078 0.000 1.082 142 F CA 1.118 59.152 58.000 0.056 0.000 1.313 142 F CB -0.867 38.163 39.000 0.051 0.000 1.024 142 F HN 0.173 nan 8.300 nan 0.000 0.495 143 Q N 0.009 119.980 119.800 0.285 0.000 2.124 143 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 143 Q C 2.264 178.448 176.000 0.307 0.000 0.977 143 Q CA 1.410 57.389 55.803 0.292 0.000 0.850 143 Q CB -0.629 28.286 28.738 0.295 0.000 0.901 143 Q HN 0.573 nan 8.270 nan 0.000 0.429 144 Q N 0.251 120.175 119.800 0.207 0.000 2.083 144 Q HA -0.049 4.291 4.340 -0.000 0.000 0.198 144 Q C 2.220 178.126 176.000 -0.157 0.000 0.969 144 Q CA 0.432 56.147 55.803 -0.147 0.000 0.838 144 Q CB 0.089 28.685 28.738 -0.237 0.000 0.900 144 Q HN 0.314 nan 8.270 nan 0.000 0.436 145 L N 0.184 121.397 121.223 -0.018 0.000 2.043 145 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 145 L C 2.669 179.546 176.870 0.010 0.000 1.075 145 L CA 1.515 56.356 54.840 0.001 0.000 0.752 145 L CB -0.487 41.647 42.059 0.125 0.000 0.891 145 L HN 0.255 nan 8.230 nan 0.000 0.432 146 R N -0.194 120.348 120.500 0.070 0.000 2.080 146 R HA -0.174 4.166 4.340 -0.000 0.000 0.236 146 R C 2.439 178.770 176.300 0.051 0.000 1.137 146 R CA 1.523 57.670 56.100 0.079 0.000 0.943 146 R CB -0.537 29.838 30.300 0.126 0.000 0.846 146 R HN 0.375 nan 8.270 nan 0.000 0.431 147 A N 0.901 123.747 122.820 0.043 0.000 1.940 147 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 147 A C 1.962 179.486 177.584 -0.100 0.000 1.176 147 A CA 1.288 53.330 52.037 0.009 0.000 0.631 147 A CB -0.415 18.574 19.000 -0.018 0.000 0.814 147 A HN 0.229 nan 8.150 nan 0.000 0.446 148 L N -0.507 120.600 121.223 -0.194 0.000 2.591 148 L HA 0.062 4.402 4.340 -0.000 0.000 0.228 148 L C 0.680 177.533 176.870 -0.029 0.000 1.133 148 L CA 0.401 55.101 54.840 -0.233 0.000 0.880 148 L CB -0.102 41.621 42.059 -0.560 0.000 1.033 148 L HN 0.332 nan 8.230 nan 0.000 0.450 149 S N 0.056 115.763 115.700 0.011 0.000 3.521 149 S HA -0.181 4.289 4.470 -0.000 0.000 0.328 149 S C 0.393 175.042 174.600 0.082 0.000 1.165 149 S CA 0.453 58.688 58.200 0.060 0.000 0.941 149 S CB -1.879 61.368 63.200 0.077 0.000 0.951 149 S HN 0.343 nan 8.310 nan 0.000 0.539 150 I N 2.197 122.807 120.570 0.066 0.000 2.371 150 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 150 I C -1.986 174.178 176.117 0.078 0.000 1.028 150 I CA -2.342 59.014 61.300 0.093 0.000 1.345 150 I CB 0.614 38.662 38.000 0.079 0.000 1.407 150 I HN -0.105 nan 8.210 nan 0.000 0.501 151 P HA -0.012 nan 4.420 nan 0.000 0.262 151 P C -0.553 176.785 177.300 0.062 0.000 1.182 151 P CA -0.052 63.082 63.100 0.057 0.000 0.761 151 P CB 0.364 32.094 31.700 0.050 0.000 0.795 152 V N 6.905 126.840 119.914 0.036 0.000 2.432 152 V HA 0.192 4.312 4.120 -0.000 0.000 0.271 152 V C -1.796 174.276 176.094 -0.037 0.000 1.046 152 V CA -1.436 60.871 62.300 0.012 0.000 0.945 152 V CB 0.539 32.323 31.823 -0.065 0.000 0.992 152 V HN 0.556 nan 8.190 nan 0.000 0.471 153 P HA 0.242 nan 4.420 nan 0.000 0.271 153 P C -0.665 176.569 177.300 -0.110 0.000 1.216 153 P CA -0.124 62.972 63.100 -0.007 0.000 0.771 153 P CB 0.438 32.186 31.700 0.079 0.000 0.864 154 Q N 1.821 121.571 119.800 -0.083 0.000 2.293 154 Q HA 0.489 4.829 4.340 -0.000 0.000 0.261 154 Q C -0.551 175.414 176.000 -0.058 0.000 0.960 154 Q CA -0.529 55.207 55.803 -0.111 0.000 0.882 154 Q CB 1.224 29.909 28.738 -0.088 0.000 1.275 154 Q HN 0.412 nan 8.270 nan 0.000 0.445 155 I N 1.378 121.912 120.570 -0.060 0.000 2.312 155 I HA 0.175 4.345 4.170 -0.000 0.000 0.290 155 I C -0.052 176.055 176.117 -0.017 0.000 1.008 155 I CA -0.604 60.687 61.300 -0.015 0.000 1.226 155 I CB 1.276 39.285 38.000 0.015 0.000 1.371 155 I HN 0.154 nan 8.210 nan 0.000 0.468 156 K N 6.446 126.842 120.400 -0.008 0.000 2.322 156 K HA 0.356 4.676 4.320 -0.000 0.000 0.283 156 K C 0.210 176.811 176.600 0.002 0.000 1.042 156 K CA -0.389 55.895 56.287 -0.005 0.000 0.958 156 K CB 0.624 33.122 32.500 -0.003 0.000 0.984 156 K HN 0.628 nan 8.250 nan 0.000 0.473 157 R N 2.584 123.085 120.500 0.002 0.000 3.752 157 R HA 0.187 4.527 4.340 -0.000 0.000 0.291 157 R C 0.148 176.450 176.300 0.004 0.000 1.433 157 R CA 0.082 56.186 56.100 0.006 0.000 1.518 157 R CB 0.555 30.860 30.300 0.008 0.000 1.413 157 R HN 0.888 nan 8.270 nan 0.000 0.676 158 E N 0.563 120.765 120.200 0.003 0.000 2.558 158 E HA 0.184 4.534 4.350 -0.000 0.000 0.255 158 E C 1.195 177.797 176.600 0.003 0.000 0.968 158 E CA 0.586 56.987 56.400 0.002 0.000 0.939 158 E CB -0.101 29.600 29.700 0.003 0.000 0.921 158 E HN 0.668 nan 8.360 nan 0.000 0.477 159 G N 1.898 110.699 108.800 0.002 0.000 2.195 159 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 159 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 159 G C 0.654 175.554 174.900 0.002 0.000 0.984 159 G CA 0.073 45.174 45.100 0.002 0.000 0.633 159 G HN 1.339 nan 8.290 nan 0.000 0.525 160 I N 2.995 123.566 120.570 0.002 0.000 2.741 160 I HA 0.317 4.487 4.170 -0.000 0.000 0.288 160 I C -0.253 175.865 176.117 0.001 0.000 1.192 160 I CA -1.248 60.053 61.300 0.002 0.000 1.426 160 I CB 0.479 38.480 38.000 0.003 0.000 1.367 160 I HN 0.120 nan 8.210 nan 0.000 0.563 161 P HA 0.000 nan 4.420 nan 0.000 0.216 161 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 161 P CB 0.000 31.699 31.700 -0.001 0.000 0.726