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 2bkk_1_B DATA FIRST_RESID 12 DATA SEQUENCE SDLGKKLLEA ARAGQDDEVR ILMANGADVN ANDWFGITPL HLVVNNGHLE DATA SEQUENCE IIEVLLKYAA DVNASDKSGW TPLHLAAYRG HLEIVEVLLK YGADVNAMDY DATA SEQUENCE QGYTPLHLAA EDGHLEIVEV LLKYGADVNA QDKFGKTAFD ISIDNGNEDL DATA SEQUENCE AEILQK 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.605 174.600 0.009 0.000 1.055 12 S CA 0.000 58.209 58.200 0.014 0.000 1.107 12 S CB 0.000 63.208 63.200 0.013 0.000 0.593 13 D N 1.875 122.279 120.400 0.007 0.000 2.423 13 D HA 0.431 5.069 4.640 -0.004 0.000 0.255 13 D C 1.599 177.896 176.300 -0.005 0.000 1.174 13 D CA -0.851 53.148 54.000 -0.001 0.000 1.008 13 D CB 0.368 41.165 40.800 -0.006 0.000 1.101 13 D HN 0.336 nan 8.370 nan 0.000 0.516 14 L N -0.063 121.152 121.223 -0.014 0.000 2.079 14 L HA -0.056 4.282 4.340 -0.004 0.000 0.210 14 L C 2.505 179.356 176.870 -0.031 0.000 1.081 14 L CA 1.958 56.785 54.840 -0.023 0.000 0.752 14 L CB -0.684 41.357 42.059 -0.029 0.000 0.896 14 L HN 0.747 nan 8.230 nan 0.000 0.433 15 G N -0.268 108.511 108.800 -0.035 0.000 2.433 15 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.216 15 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.216 15 G C 1.645 176.518 174.900 -0.044 0.000 1.186 15 G CA 0.625 45.693 45.100 -0.053 0.000 0.779 15 G HN 0.291 nan 8.290 nan 0.000 0.543 16 K N 0.522 120.915 120.400 -0.012 0.000 2.032 16 K HA -0.076 4.242 4.320 -0.004 0.000 0.209 16 K C 2.558 179.188 176.600 0.050 0.000 1.048 16 K CA 1.286 57.596 56.287 0.038 0.000 0.927 16 K CB -0.194 32.342 32.500 0.060 0.000 0.712 16 K HN 0.219 nan 8.250 nan 0.000 0.441 17 K N 0.763 121.177 120.400 0.023 0.000 2.097 17 K HA -0.137 4.181 4.320 -0.004 0.000 0.206 17 K C 2.124 178.730 176.600 0.010 0.000 1.049 17 K CA 0.865 57.164 56.287 0.020 0.000 0.933 17 K CB -0.151 32.353 32.500 0.006 0.000 0.717 17 K HN 0.019 nan 8.250 nan 0.000 0.442 18 L N 1.181 122.396 121.223 -0.014 0.000 2.093 18 L HA -0.092 4.246 4.340 -0.004 0.000 0.208 18 L C 1.759 178.619 176.870 -0.017 0.000 1.085 18 L CA 1.427 56.248 54.840 -0.032 0.000 0.755 18 L CB -0.222 41.799 42.059 -0.063 0.000 0.904 18 L HN 0.091 nan 8.230 nan 0.000 0.435 19 L N -0.450 120.766 121.223 -0.012 0.000 2.083 19 L HA -0.175 4.163 4.340 -0.004 0.000 0.209 19 L C 2.570 179.515 176.870 0.126 0.000 1.083 19 L CA 1.440 56.287 54.840 0.012 0.000 0.752 19 L CB -0.533 41.477 42.059 -0.081 0.000 0.899 19 L HN 0.354 nan 8.230 nan 0.000 0.433 20 E N 0.429 120.705 120.200 0.126 0.000 2.076 20 E HA -0.135 4.213 4.350 -0.004 0.000 0.190 20 E C 2.119 178.758 176.600 0.065 0.000 0.979 20 E CA 1.330 57.806 56.400 0.126 0.000 0.807 20 E CB -0.083 29.678 29.700 0.101 0.000 0.761 20 E HN 0.318 nan 8.360 nan 0.000 0.454 21 A N 0.974 123.815 122.820 0.035 0.000 1.902 21 A HA -0.003 4.315 4.320 -0.004 0.000 0.217 21 A C 2.449 180.028 177.584 -0.009 0.000 1.181 21 A CA 2.027 54.069 52.037 0.010 0.000 0.623 21 A CB -1.038 17.962 19.000 -0.001 0.000 0.818 21 A HN 0.390 nan 8.150 nan 0.000 0.443 22 A N -0.300 122.516 122.820 -0.006 0.000 1.877 22 A HA -0.180 4.137 4.320 -0.004 0.000 0.216 22 A C 2.288 179.857 177.584 -0.025 0.000 1.186 22 A CA 1.721 53.742 52.037 -0.026 0.000 0.620 22 A CB -0.569 18.426 19.000 -0.009 0.000 0.822 22 A HN 0.522 nan 8.150 nan 0.000 0.443 23 R N -0.275 120.253 120.500 0.047 0.000 2.083 23 R HA -0.137 4.201 4.340 -0.004 0.000 0.237 23 R C 2.070 178.374 176.300 0.007 0.000 1.137 23 R CA 1.578 57.720 56.100 0.071 0.000 0.951 23 R CB -0.399 30.000 30.300 0.164 0.000 0.851 23 R HN 0.437 nan 8.270 nan 0.000 0.434 24 A N -0.281 122.540 122.820 0.001 0.000 2.235 24 A HA 0.146 4.464 4.320 -0.004 0.000 0.208 24 A C 1.241 178.796 177.584 -0.048 0.000 1.172 24 A CA 0.889 52.920 52.037 -0.010 0.000 0.786 24 A CB -0.274 18.731 19.000 0.008 0.000 0.804 24 A HN 0.623 nan 8.150 nan 0.000 0.479 25 G N -0.796 107.918 108.800 -0.144 0.000 2.198 25 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.257 25 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.257 25 G C -0.091 174.783 174.900 -0.043 0.000 1.042 25 G CA 0.342 45.254 45.100 -0.313 0.000 0.791 25 G HN 0.651 nan 8.290 nan 0.000 0.502 26 Q N 0.097 119.888 119.800 -0.015 0.000 2.503 26 Q HA 0.323 4.661 4.340 -0.004 0.000 0.227 26 Q C 0.595 176.619 176.000 0.039 0.000 1.109 26 Q CA -0.702 55.121 55.803 0.035 0.000 0.922 26 Q CB 0.796 29.547 28.738 0.021 0.000 1.249 26 Q HN 0.258 nan 8.270 nan 0.000 0.530 27 D N 1.952 122.402 120.400 0.085 0.000 2.117 27 D HA -0.199 4.439 4.640 -0.004 0.000 0.197 27 D C 1.391 177.719 176.300 0.047 0.000 0.987 27 D CA 1.540 55.589 54.000 0.083 0.000 0.829 27 D CB 0.177 41.048 40.800 0.118 0.000 0.961 27 D HN 0.616 nan 8.370 nan 0.000 0.460 28 D N 0.786 121.211 120.400 0.042 0.000 2.104 28 D HA -0.213 4.424 4.640 -0.004 0.000 0.194 28 D C 1.879 178.189 176.300 0.017 0.000 0.994 28 D CA 1.182 55.199 54.000 0.029 0.000 0.830 28 D CB -0.667 40.149 40.800 0.026 0.000 0.959 28 D HN 0.139 nan 8.370 nan 0.000 0.452 29 E N 0.548 120.756 120.200 0.013 0.000 2.150 29 E HA -0.080 4.268 4.350 -0.004 0.000 0.193 29 E C 2.130 178.722 176.600 -0.013 0.000 0.985 29 E CA 0.582 56.984 56.400 0.002 0.000 0.814 29 E CB -0.242 29.461 29.700 0.005 0.000 0.752 29 E HN 0.192 nan 8.360 nan 0.000 0.466 30 V N 0.941 120.847 119.914 -0.012 0.000 2.287 30 V HA -0.287 3.830 4.120 -0.004 0.000 0.248 30 V C 2.374 178.434 176.094 -0.057 0.000 1.053 30 V CA 2.337 64.615 62.300 -0.036 0.000 1.027 30 V CB -0.490 31.318 31.823 -0.026 0.000 0.646 30 V HN 0.272 nan 8.190 nan 0.000 0.447 31 R N -0.357 120.131 120.500 -0.020 0.000 2.081 31 R HA -0.113 4.224 4.340 -0.004 0.000 0.235 31 R C 2.251 178.539 176.300 -0.021 0.000 1.131 31 R CA 1.732 57.828 56.100 -0.007 0.000 0.960 31 R CB -0.498 29.826 30.300 0.040 0.000 0.856 31 R HN 0.435 nan 8.270 nan 0.000 0.436 32 I N 0.516 121.078 120.570 -0.014 0.000 2.226 32 I HA -0.278 3.890 4.170 -0.004 0.000 0.245 32 I C 1.977 178.072 176.117 -0.037 0.000 1.100 32 I CA 0.933 62.227 61.300 -0.011 0.000 1.374 32 I CB -0.171 37.827 38.000 -0.004 0.000 1.057 32 I HN 0.101 nan 8.210 nan 0.000 0.413 33 L N -0.388 120.800 121.223 -0.058 0.000 2.056 33 L HA -0.169 4.169 4.340 -0.004 0.000 0.207 33 L C 2.451 179.243 176.870 -0.129 0.000 1.078 33 L CA 1.825 56.621 54.840 -0.074 0.000 0.749 33 L CB -1.013 41.004 42.059 -0.070 0.000 0.901 33 L HN 0.237 nan 8.230 nan 0.000 0.433 34 M N -0.768 118.698 119.600 -0.223 0.000 2.117 34 M HA -0.120 4.357 4.480 -0.004 0.000 0.262 34 M C 2.392 178.518 176.300 -0.291 0.000 1.065 34 M CA 1.768 56.794 55.300 -0.457 0.000 1.114 34 M CB -1.550 30.505 32.600 -0.907 0.000 1.361 34 M HN 0.261 nan 8.290 nan 0.000 0.408 35 A N -0.090 122.670 122.820 -0.100 0.000 2.015 35 A HA -0.143 4.175 4.320 -0.004 0.000 0.219 35 A C 1.863 179.461 177.584 0.023 0.000 1.163 35 A CA 1.721 53.786 52.037 0.046 0.000 0.646 35 A CB -1.042 17.999 19.000 0.068 0.000 0.806 35 A HN 0.651 nan 8.150 nan 0.000 0.448 36 N N -1.486 117.205 118.700 -0.016 0.000 2.398 36 N HA 0.313 5.051 4.740 -0.004 0.000 0.188 36 N C 0.795 176.296 175.510 -0.014 0.000 1.122 36 N CA 0.553 53.598 53.050 -0.009 0.000 0.866 36 N CB 0.346 38.825 38.487 -0.013 0.000 0.970 36 N HN 0.570 nan 8.380 nan 0.000 0.462 37 G N -0.379 108.404 108.800 -0.028 0.000 2.175 37 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.182 37 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.182 37 G C 0.174 175.048 174.900 -0.044 0.000 1.003 37 G CA -0.192 44.896 45.100 -0.019 0.000 0.666 37 G HN 0.440 nan 8.290 nan 0.000 0.506 38 A N 0.346 123.118 122.820 -0.081 0.000 2.498 38 A HA 0.458 4.776 4.320 -0.004 0.000 0.239 38 A C 0.518 178.050 177.584 -0.087 0.000 1.068 38 A CA 0.735 52.722 52.037 -0.083 0.000 0.766 38 A CB 0.286 19.225 19.000 -0.102 0.000 1.003 38 A HN 0.524 nan 8.150 nan 0.000 0.497 39 D N 2.273 122.634 120.400 -0.064 0.000 2.346 39 D HA 0.041 4.678 4.640 -0.004 0.000 0.260 39 D C 1.000 177.263 176.300 -0.062 0.000 1.252 39 D CA 0.172 54.141 54.000 -0.051 0.000 0.895 39 D CB 1.042 41.815 40.800 -0.045 0.000 1.097 39 D HN 0.179 nan 8.370 nan 0.000 0.489 40 V N 4.259 124.145 119.914 -0.047 0.000 2.759 40 V HA -0.168 3.950 4.120 -0.004 0.000 0.256 40 V C 0.963 177.039 176.094 -0.029 0.000 1.080 40 V CA 1.630 63.904 62.300 -0.044 0.000 1.101 40 V CB -0.455 31.371 31.823 0.005 0.000 0.698 40 V HN 0.539 nan 8.190 nan 0.000 0.477 41 N N 0.482 119.168 118.700 -0.024 0.000 2.273 41 N HA 0.416 5.154 4.740 -0.004 0.000 0.231 41 N C 0.244 175.723 175.510 -0.050 0.000 1.134 41 N CA 0.336 53.373 53.050 -0.022 0.000 0.856 41 N CB 0.476 38.961 38.487 -0.003 0.000 1.068 41 N HN 0.450 nan 8.380 nan 0.000 0.510 42 A N 2.379 125.155 122.820 -0.075 0.000 2.587 42 A HA 0.052 4.369 4.320 -0.004 0.000 0.235 42 A C 0.147 177.629 177.584 -0.171 0.000 1.044 42 A CA 0.277 52.245 52.037 -0.115 0.000 0.754 42 A CB -0.024 18.904 19.000 -0.121 0.000 0.968 42 A HN 0.528 nan 8.150 nan 0.000 0.509 43 N N 2.138 120.711 118.700 -0.211 0.000 2.616 43 N HA 0.208 4.946 4.740 -0.004 0.000 0.281 43 N C -2.204 173.098 175.510 -0.347 0.000 1.145 43 N CA -0.653 52.206 53.050 -0.317 0.000 0.919 43 N CB 1.380 39.740 38.487 -0.212 0.000 1.509 43 N HN 0.412 nan 8.380 nan 0.000 0.537 44 D N 2.169 122.219 120.400 -0.582 0.000 2.181 44 D HA 0.352 4.990 4.640 -0.004 0.000 0.248 44 D C 0.380 176.185 176.300 -0.824 0.000 1.020 44 D CA 0.490 54.170 54.000 -0.534 0.000 0.891 44 D CB 1.041 41.605 40.800 -0.393 0.000 1.187 44 D HN 0.549 nan 8.370 nan 0.000 0.443 45 W N 1.340 122.512 121.300 -0.213 0.000 3.091 45 W HA -0.249 4.407 4.660 -0.007 0.000 0.448 45 W C -0.728 175.678 176.519 -0.188 0.000 1.848 45 W CA -0.962 56.124 57.345 -0.432 0.000 0.462 45 W CB -2.828 26.430 29.460 -0.336 0.000 2.859 45 W HN 0.740 nan 8.180 nan 0.000 0.422 46 F N 0.180 120.184 119.950 0.090 0.000 2.884 46 F HA -0.116 4.408 4.527 -0.005 0.000 0.294 46 F C 1.867 177.617 175.800 -0.084 0.000 0.723 46 F CA 2.138 60.147 58.000 0.015 0.000 1.294 46 F CB -1.853 37.175 39.000 0.047 0.000 1.551 46 F HN 1.510 nan 8.300 nan 0.000 0.363 47 G N 0.526 109.326 108.800 -0.000 0.000 2.168 47 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.257 47 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.257 47 G C 0.099 174.886 174.900 -0.189 0.000 0.997 47 G CA 0.168 45.223 45.100 -0.075 0.000 0.708 47 G HN 0.543 nan 8.290 nan 0.000 0.520 48 I N 2.308 122.759 120.570 -0.198 0.000 2.352 48 I HA 0.336 4.504 4.170 -0.004 0.000 0.290 48 I C 1.317 177.317 176.117 -0.195 0.000 1.036 48 I CA 0.183 61.314 61.300 -0.283 0.000 1.336 48 I CB 0.919 38.873 38.000 -0.075 0.000 1.407 48 I HN 0.296 nan 8.210 nan 0.000 0.497 49 T N 3.008 117.604 114.554 0.070 0.000 2.912 49 T HA 0.362 4.710 4.350 -0.004 0.000 0.280 49 T C -1.965 172.772 174.700 0.062 0.000 0.989 49 T CA -1.956 60.190 62.100 0.075 0.000 0.995 49 T CB 1.521 70.490 68.868 0.169 0.000 1.077 49 T HN 0.231 nan 8.240 nan 0.000 0.531 50 P HA -0.073 nan 4.420 nan 0.000 0.216 50 P C 1.615 178.927 177.300 0.019 0.000 1.150 50 P CA 0.376 63.473 63.100 -0.005 0.000 0.843 50 P CB -0.037 31.641 31.700 -0.037 0.000 0.787 51 L N -1.247 119.980 121.223 0.007 0.000 2.083 51 L HA -0.175 4.163 4.340 -0.004 0.000 0.209 51 L C 2.099 178.957 176.870 -0.021 0.000 1.083 51 L CA 2.026 56.844 54.840 -0.036 0.000 0.752 51 L CB -1.380 40.622 42.059 -0.094 0.000 0.899 51 L HN 0.029 nan 8.230 nan 0.000 0.433 52 H N -1.075 118.008 119.070 0.021 0.000 2.352 52 H HA -0.147 4.407 4.556 -0.003 0.000 0.299 52 H C 2.180 177.548 175.328 0.067 0.000 1.097 52 H CA 2.227 58.310 56.048 0.057 0.000 1.311 52 H CB -0.242 29.561 29.762 0.068 0.000 1.377 52 H HN 0.290 nan 8.280 nan 0.000 0.504 53 L N -0.780 120.549 121.223 0.178 0.000 2.056 53 L HA -0.138 4.200 4.340 -0.004 0.000 0.207 53 L C 2.351 179.256 176.870 0.058 0.000 1.078 53 L CA 0.595 55.509 54.840 0.122 0.000 0.749 53 L CB -0.280 41.840 42.059 0.103 0.000 0.901 53 L HN 0.155 nan 8.230 nan 0.000 0.433 54 V N -0.673 119.258 119.914 0.029 0.000 2.427 54 V HA -0.215 3.903 4.120 -0.004 0.000 0.248 54 V C 2.378 178.509 176.094 0.063 0.000 1.051 54 V CA 1.282 63.583 62.300 0.002 0.000 1.048 54 V CB 0.211 32.036 31.823 0.003 0.000 0.666 54 V HN 0.183 nan 8.190 nan 0.000 0.456 55 V N 0.423 120.378 119.914 0.068 0.000 2.343 55 V HA -0.266 3.851 4.120 -0.004 0.000 0.247 55 V C 2.348 178.519 176.094 0.129 0.000 1.051 55 V CA 2.304 64.658 62.300 0.090 0.000 1.036 55 V CB -1.018 30.838 31.823 0.055 0.000 0.654 55 V HN 0.629 nan 8.190 nan 0.000 0.451 56 N N 0.975 119.755 118.700 0.133 0.000 2.192 56 N HA -0.190 4.547 4.740 -0.004 0.000 0.188 56 N C 1.457 177.048 175.510 0.135 0.000 1.013 56 N CA 1.702 54.836 53.050 0.141 0.000 0.863 56 N CB -0.280 38.293 38.487 0.144 0.000 0.990 56 N HN 0.465 nan 8.380 nan 0.000 0.430 57 N N -0.898 117.881 118.700 0.132 0.000 2.373 57 N HA 0.118 4.855 4.740 -0.004 0.000 0.181 57 N C 0.758 176.463 175.510 0.325 0.000 1.082 57 N CA 0.939 54.088 53.050 0.166 0.000 0.885 57 N CB 0.241 38.699 38.487 -0.049 0.000 0.977 57 N HN 0.360 nan 8.380 nan 0.000 0.462 58 G N 0.656 109.644 108.800 0.314 0.000 2.137 58 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.237 58 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.237 58 G C -0.595 174.384 174.900 0.132 0.000 1.002 58 G CA -0.151 45.091 45.100 0.236 0.000 0.702 58 G HN 0.432 nan 8.290 nan 0.000 0.515 59 H N -0.063 119.015 119.070 0.014 0.000 3.014 59 H HA 0.452 5.006 4.556 -0.003 0.000 0.266 59 H C 1.504 176.826 175.328 -0.011 0.000 1.455 59 H CA -0.258 55.787 56.048 -0.006 0.000 1.402 59 H CB 0.819 30.585 29.762 0.008 0.000 1.626 59 H HN 0.214 nan 8.280 nan 0.000 0.520 60 L N 2.042 123.276 121.223 0.018 0.000 1.994 60 L HA -0.140 4.198 4.340 -0.004 0.000 0.208 60 L C 2.297 179.172 176.870 0.008 0.000 1.071 60 L CA 1.855 56.698 54.840 0.005 0.000 0.745 60 L CB -0.271 41.773 42.059 -0.024 0.000 0.892 60 L HN 0.660 nan 8.230 nan 0.000 0.431 61 E N -0.709 119.493 120.200 0.003 0.000 2.058 61 E HA -0.293 4.055 4.350 -0.004 0.000 0.194 61 E C 2.232 178.847 176.600 0.025 0.000 0.997 61 E CA 1.750 58.156 56.400 0.011 0.000 0.801 61 E CB -0.295 29.408 29.700 0.005 0.000 0.746 61 E HN 0.494 nan 8.360 nan 0.000 0.450 62 I N 0.803 121.404 120.570 0.051 0.000 2.493 62 I HA -0.200 3.968 4.170 -0.004 0.000 0.254 62 I C 1.917 178.048 176.117 0.023 0.000 1.160 62 I CA 0.824 62.157 61.300 0.055 0.000 1.445 62 I CB -0.034 38.017 38.000 0.085 0.000 1.086 62 I HN 0.238 nan 8.210 nan 0.000 0.433 63 I N 0.203 120.777 120.570 0.006 0.000 2.194 63 I HA -0.328 3.839 4.170 -0.004 0.000 0.246 63 I C 2.333 178.381 176.117 -0.115 0.000 1.093 63 I CA 1.597 62.867 61.300 -0.050 0.000 1.355 63 I CB -0.438 37.529 38.000 -0.055 0.000 1.046 63 I HN 0.286 nan 8.210 nan 0.000 0.413 64 E N -0.075 120.064 120.200 -0.102 0.000 2.152 64 E HA -0.177 4.171 4.350 -0.004 0.000 0.192 64 E C 2.301 178.871 176.600 -0.051 0.000 0.983 64 E CA 1.026 57.340 56.400 -0.142 0.000 0.818 64 E CB -0.024 29.645 29.700 -0.051 0.000 0.758 64 E HN 0.366 nan 8.360 nan 0.000 0.467 65 V N 1.336 121.261 119.914 0.019 0.000 2.332 65 V HA -0.253 3.865 4.120 -0.004 0.000 0.248 65 V C 2.033 178.231 176.094 0.174 0.000 1.055 65 V CA 1.570 63.933 62.300 0.105 0.000 1.038 65 V CB -0.215 31.692 31.823 0.140 0.000 0.651 65 V HN 0.223 nan 8.190 nan 0.000 0.450 66 L N -0.875 120.396 121.223 0.080 0.000 2.072 66 L HA -0.094 4.244 4.340 -0.004 0.000 0.205 66 L C 2.482 179.381 176.870 0.050 0.000 1.079 66 L CA 1.479 56.367 54.840 0.081 0.000 0.752 66 L CB -0.477 41.584 42.059 0.003 0.000 0.906 66 L HN 0.312 nan 8.230 nan 0.000 0.436 67 L N 0.058 121.239 121.223 -0.070 0.000 2.042 67 L HA -0.268 4.070 4.340 -0.004 0.000 0.210 67 L C 2.659 179.535 176.870 0.009 0.000 1.076 67 L CA 1.450 56.225 54.840 -0.108 0.000 0.749 67 L CB -0.529 41.255 42.059 -0.457 0.000 0.893 67 L HN 0.241 nan 8.230 nan 0.000 0.432 68 K N -0.295 120.112 120.400 0.011 0.000 2.103 68 K HA -0.205 4.113 4.320 -0.004 0.000 0.207 68 K C 1.616 178.166 176.600 -0.083 0.000 1.048 68 K CA 1.477 57.753 56.287 -0.018 0.000 0.930 68 K CB -0.140 32.320 32.500 -0.067 0.000 0.716 68 K HN 0.232 nan 8.250 nan 0.000 0.444 69 Y N -0.067 120.233 120.300 -0.000 0.000 2.477 69 Y HA 0.179 4.726 4.550 -0.004 0.000 0.303 69 Y C 0.591 176.493 175.900 0.002 0.000 1.202 69 Y CA 0.358 58.459 58.100 0.001 0.000 1.282 69 Y CB 0.378 38.834 38.460 -0.006 0.000 1.071 69 Y HN 0.250 nan 8.280 nan 0.000 0.510 70 A N -0.516 122.372 122.820 0.113 0.000 3.095 70 A HA -0.095 4.223 4.320 -0.004 0.000 0.248 70 A C 0.775 178.398 177.584 0.066 0.000 1.369 70 A CA 0.234 52.319 52.037 0.079 0.000 0.843 70 A CB -1.981 17.061 19.000 0.070 0.000 1.064 70 A HN 0.598 nan 8.150 nan 0.000 0.636 71 A N 0.238 123.091 122.820 0.054 0.000 2.462 71 A HA 0.463 4.780 4.320 -0.004 0.000 0.243 71 A C 0.345 177.937 177.584 0.012 0.000 1.076 71 A CA 0.677 52.727 52.037 0.022 0.000 0.773 71 A CB 0.107 19.105 19.000 -0.004 0.000 1.010 71 A HN 1.052 nan 8.150 nan 0.000 0.493 72 D N 2.528 122.934 120.400 0.010 0.000 2.352 72 D HA 0.099 4.737 4.640 -0.004 0.000 0.245 72 D C 0.844 177.135 176.300 -0.015 0.000 1.224 72 D CA 0.005 54.013 54.000 0.013 0.000 0.879 72 D CB 1.085 41.900 40.800 0.025 0.000 1.057 72 D HN 0.160 nan 8.370 nan 0.000 0.491 73 V N 4.175 124.083 119.914 -0.010 0.000 2.913 73 V HA -0.123 3.995 4.120 -0.004 0.000 0.260 73 V C 0.996 177.071 176.094 -0.033 0.000 1.098 73 V CA 1.607 63.886 62.300 -0.035 0.000 1.121 73 V CB -0.550 31.277 31.823 0.006 0.000 0.714 73 V HN 0.553 nan 8.190 nan 0.000 0.487 74 N N 0.237 118.938 118.700 0.001 0.000 2.214 74 N HA 0.378 5.116 4.740 -0.004 0.000 0.214 74 N C 0.408 175.942 175.510 0.040 0.000 1.132 74 N CA 0.325 53.390 53.050 0.024 0.000 0.856 74 N CB 0.381 38.895 38.487 0.045 0.000 1.020 74 N HN 0.455 nan 8.380 nan 0.000 0.509 75 A N 1.003 123.840 122.820 0.029 0.000 2.566 75 A HA 0.118 4.436 4.320 -0.004 0.000 0.245 75 A C 0.474 178.177 177.584 0.200 0.000 1.056 75 A CA 0.483 52.584 52.037 0.106 0.000 0.757 75 A CB 0.195 19.278 19.000 0.138 0.000 0.979 75 A HN 0.161 nan 8.150 nan 0.000 0.508 76 S N 1.554 117.358 115.700 0.174 0.000 2.475 76 S HA 0.508 4.976 4.470 -0.004 0.000 0.298 76 S C -0.059 174.597 174.600 0.093 0.000 1.119 76 S CA -0.512 57.778 58.200 0.150 0.000 1.085 76 S CB 0.600 63.851 63.200 0.085 0.000 1.028 76 S HN 0.846 nan 8.310 nan 0.000 0.489 77 D N 3.228 123.624 120.400 -0.007 0.000 2.469 77 D HA 0.260 4.898 4.640 -0.004 0.000 0.278 77 D C 0.512 176.766 176.300 -0.076 0.000 1.231 77 D CA -0.309 53.604 54.000 -0.145 0.000 1.075 77 D CB 0.209 40.803 40.800 -0.343 0.000 1.121 77 D HN 0.507 nan 8.370 nan 0.000 0.571 78 K N -1.158 119.219 120.400 -0.037 0.000 2.487 78 K HA 0.129 4.447 4.320 -0.004 0.000 0.192 78 K C 0.820 177.400 176.600 -0.034 0.000 1.027 78 K CA 0.131 56.456 56.287 0.062 0.000 1.054 78 K CB 0.146 32.734 32.500 0.147 0.000 0.824 78 K HN 0.182 nan 8.250 nan 0.000 0.510 79 S N -0.268 115.227 115.700 -0.341 0.000 2.557 79 S HA 0.124 4.591 4.470 -0.004 0.000 0.223 79 S C 1.023 174.872 174.600 -1.252 0.000 0.969 79 S CA 0.372 58.161 58.200 -0.684 0.000 0.927 79 S CB 0.945 63.794 63.200 -0.585 0.000 0.806 79 S HN 0.569 nan 8.310 nan 0.000 0.489 80 G N 0.863 108.973 108.800 -1.150 0.000 2.189 80 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.267 80 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.267 80 G C -0.208 174.500 174.900 -0.320 0.000 0.975 80 G CA -0.110 44.580 45.100 -0.684 0.000 0.644 80 G HN 0.470 nan 8.290 nan 0.000 0.537 81 W N 2.464 123.442 121.300 -0.535 0.000 2.356 81 W HA 0.556 5.214 4.660 -0.003 0.000 0.311 81 W C 1.322 177.717 176.519 -0.208 0.000 1.328 81 W CA 0.110 57.148 57.345 -0.511 0.000 1.251 81 W CB 0.327 29.649 29.460 -0.231 0.000 1.280 81 W HN 0.392 nan 8.180 nan 0.000 0.524 82 T N 1.727 116.181 114.554 -0.166 0.000 2.847 82 T HA 0.302 4.650 4.350 -0.004 0.000 0.279 82 T C -1.722 173.037 174.700 0.098 0.000 0.984 82 T CA -1.754 60.409 62.100 0.104 0.000 0.988 82 T CB 1.603 70.560 68.868 0.149 0.000 1.040 82 T HN 0.071 nan 8.240 nan 0.000 0.528 83 P HA -0.065 nan 4.420 nan 0.000 0.216 83 P C 1.622 178.912 177.300 -0.016 0.000 1.150 83 P CA 0.355 63.376 63.100 -0.131 0.000 0.843 83 P CB -0.067 31.494 31.700 -0.231 0.000 0.787 84 L N -1.186 120.038 121.223 0.000 0.000 2.093 84 L HA -0.165 4.173 4.340 -0.004 0.000 0.208 84 L C 2.125 178.936 176.870 -0.098 0.000 1.085 84 L CA 2.039 56.849 54.840 -0.049 0.000 0.755 84 L CB -1.411 40.604 42.059 -0.073 0.000 0.904 84 L HN 0.007 nan 8.230 nan 0.000 0.435 85 H N -0.932 118.002 119.070 -0.227 0.000 2.319 85 H HA -0.168 4.387 4.556 -0.003 0.000 0.299 85 H C 2.277 177.329 175.328 -0.460 0.000 1.092 85 H CA 2.127 57.887 56.048 -0.479 0.000 1.302 85 H CB -0.437 28.816 29.762 -0.848 0.000 1.373 85 H HN 0.262 nan 8.280 nan 0.000 0.497 86 L N -0.292 120.906 121.223 -0.043 0.000 2.083 86 L HA -0.187 4.151 4.340 -0.004 0.000 0.209 86 L C 2.478 179.379 176.870 0.051 0.000 1.083 86 L CA 1.029 55.956 54.840 0.146 0.000 0.752 86 L CB -0.418 41.815 42.059 0.291 0.000 0.899 86 L HN 0.385 nan 8.230 nan 0.000 0.433 87 A N -0.529 122.275 122.820 -0.027 0.000 1.930 87 A HA -0.126 4.192 4.320 -0.004 0.000 0.217 87 A C 2.444 179.934 177.584 -0.157 0.000 1.175 87 A CA 1.452 53.441 52.037 -0.080 0.000 0.627 87 A CB -0.562 18.401 19.000 -0.062 0.000 0.815 87 A HN 0.459 nan 8.150 nan 0.000 0.443 88 A N -1.297 121.433 122.820 -0.151 0.000 1.902 88 A HA -0.139 4.179 4.320 -0.004 0.000 0.217 88 A C 2.141 179.631 177.584 -0.156 0.000 1.181 88 A CA 1.539 53.475 52.037 -0.169 0.000 0.623 88 A CB -0.891 18.010 19.000 -0.165 0.000 0.818 88 A HN 0.758 nan 8.150 nan 0.000 0.443 89 Y N 0.060 120.226 120.300 -0.224 0.000 2.128 89 Y HA -0.237 4.312 4.550 -0.002 0.000 0.284 89 Y C 2.517 178.305 175.900 -0.187 0.000 1.154 89 Y CA 1.714 59.744 58.100 -0.118 0.000 1.149 89 Y CB -0.022 38.460 38.460 0.035 0.000 0.976 89 Y HN 0.144 nan 8.280 nan 0.000 0.505 90 R N 0.498 120.739 120.500 -0.433 0.000 2.189 90 R HA 0.018 4.356 4.340 -0.004 0.000 0.218 90 R C 1.350 177.163 176.300 -0.811 0.000 1.074 90 R CA 0.923 56.608 56.100 -0.691 0.000 0.991 90 R CB -1.095 28.801 30.300 -0.673 0.000 0.883 90 R HN 0.597 nan 8.270 nan 0.000 0.457 91 G N 1.971 110.313 108.800 -0.763 0.000 2.298 91 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.287 91 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.287 91 G C -0.683 174.041 174.900 -0.292 0.000 1.075 91 G CA 0.326 44.922 45.100 -0.841 0.000 0.960 91 G HN 0.580 nan 8.290 nan 0.000 0.502 92 H N -0.214 118.763 119.070 -0.154 0.000 2.661 92 H HA 0.345 4.899 4.556 -0.003 0.000 0.290 92 H C 1.373 176.667 175.328 -0.056 0.000 1.082 92 H CA -0.929 55.076 56.048 -0.071 0.000 1.234 92 H CB 1.588 31.320 29.762 -0.050 0.000 1.387 92 H HN 0.137 nan 8.280 nan 0.000 0.476 93 L N 3.429 124.703 121.223 0.085 0.000 2.012 93 L HA -0.214 4.124 4.340 -0.004 0.000 0.210 93 L C 1.783 178.672 176.870 0.032 0.000 1.073 93 L CA 2.049 56.913 54.840 0.041 0.000 0.748 93 L CB -0.323 41.764 42.059 0.046 0.000 0.891 93 L HN 0.782 nan 8.230 nan 0.000 0.431 94 E N -0.020 120.202 120.200 0.037 0.000 2.097 94 E HA -0.299 4.049 4.350 -0.004 0.000 0.196 94 E C 2.121 178.734 176.600 0.020 0.000 1.000 94 E CA 1.777 58.190 56.400 0.021 0.000 0.804 94 E CB -0.530 29.172 29.700 0.003 0.000 0.740 94 E HN 0.532 nan 8.360 nan 0.000 0.454 95 I N 1.140 121.733 120.570 0.038 0.000 2.286 95 I HA -0.199 3.969 4.170 -0.004 0.000 0.245 95 I C 2.591 178.701 176.117 -0.012 0.000 1.104 95 I CA 0.643 61.959 61.300 0.027 0.000 1.397 95 I CB -0.143 37.903 38.000 0.077 0.000 1.072 95 I HN 0.055 nan 8.210 nan 0.000 0.417 96 V N 0.656 120.552 119.914 -0.029 0.000 2.392 96 V HA -0.299 3.819 4.120 -0.004 0.000 0.249 96 V C 2.245 178.270 176.094 -0.115 0.000 1.059 96 V CA 2.135 64.386 62.300 -0.082 0.000 1.051 96 V CB -0.355 31.412 31.823 -0.092 0.000 0.658 96 V HN 0.470 nan 8.190 nan 0.000 0.455 97 E N -0.153 120.007 120.200 -0.067 0.000 2.031 97 E HA -0.175 4.173 4.350 -0.004 0.000 0.193 97 E C 2.242 178.815 176.600 -0.044 0.000 0.994 97 E CA 1.798 58.161 56.400 -0.062 0.000 0.800 97 E CB -0.286 29.421 29.700 0.013 0.000 0.752 97 E HN 0.594 nan 8.360 nan 0.000 0.447 98 V N 1.588 121.507 119.914 0.008 0.000 2.490 98 V HA -0.235 3.883 4.120 -0.004 0.000 0.250 98 V C 2.281 178.430 176.094 0.092 0.000 1.061 98 V CA 1.357 63.703 62.300 0.078 0.000 1.064 98 V CB -0.450 31.405 31.823 0.055 0.000 0.670 98 V HN 0.258 nan 8.190 nan 0.000 0.461 99 L N -0.970 120.246 121.223 -0.012 0.000 2.109 99 L HA -0.101 4.237 4.340 -0.004 0.000 0.207 99 L C 2.372 179.218 176.870 -0.041 0.000 1.086 99 L CA 1.192 56.018 54.840 -0.023 0.000 0.760 99 L CB -0.403 41.616 42.059 -0.067 0.000 0.910 99 L HN 0.300 nan 8.230 nan 0.000 0.437 100 L N -0.214 120.894 121.223 -0.193 0.000 2.017 100 L HA -0.242 4.096 4.340 -0.004 0.000 0.208 100 L C 2.641 179.428 176.870 -0.138 0.000 1.073 100 L CA 1.330 55.924 54.840 -0.411 0.000 0.745 100 L CB -0.493 40.843 42.059 -1.205 0.000 0.894 100 L HN 0.187 nan 8.230 nan 0.000 0.432 101 K N -0.467 119.924 120.400 -0.015 0.000 2.144 101 K HA -0.240 4.078 4.320 -0.004 0.000 0.209 101 K C 1.393 178.001 176.600 0.013 0.000 1.047 101 K CA 1.797 58.134 56.287 0.085 0.000 0.927 101 K CB -0.111 32.446 32.500 0.095 0.000 0.716 101 K HN 0.226 nan 8.250 nan 0.000 0.454 102 Y N -0.636 119.660 120.300 -0.006 0.000 2.532 102 Y HA 0.185 4.733 4.550 -0.004 0.000 0.283 102 Y C 0.920 176.820 175.900 0.001 0.000 1.181 102 Y CA 0.396 58.497 58.100 0.000 0.000 1.256 102 Y CB 1.147 39.602 38.460 -0.009 0.000 1.112 102 Y HN 0.272 nan 8.280 nan 0.000 0.521 103 G N -0.103 108.762 108.800 0.108 0.000 2.141 103 G HA2 -0.129 3.829 3.960 -0.004 0.000 0.195 103 G HA3 -0.129 3.829 3.960 -0.004 0.000 0.195 103 G C 0.125 175.058 174.900 0.056 0.000 1.012 103 G CA -0.205 44.941 45.100 0.076 0.000 0.696 103 G HN 0.574 nan 8.290 nan 0.000 0.508 104 A N 0.127 122.963 122.820 0.027 0.000 2.440 104 A HA 0.516 4.833 4.320 -0.004 0.000 0.251 104 A C 0.468 178.054 177.584 0.004 0.000 1.089 104 A CA 0.327 52.364 52.037 0.001 0.000 0.779 104 A CB 0.447 19.420 19.000 -0.044 0.000 1.022 104 A HN 0.406 nan 8.150 nan 0.000 0.492 105 D N 2.790 123.205 120.400 0.024 0.000 2.348 105 D HA 0.054 4.692 4.640 -0.004 0.000 0.259 105 D C 0.984 177.292 176.300 0.013 0.000 1.296 105 D CA 0.190 54.212 54.000 0.036 0.000 0.931 105 D CB 0.936 41.773 40.800 0.061 0.000 1.067 105 D HN 0.172 nan 8.370 nan 0.000 0.503 106 V N 4.597 124.514 119.914 0.005 0.000 2.913 106 V HA -0.083 4.034 4.120 -0.004 0.000 0.260 106 V C 1.028 177.103 176.094 -0.032 0.000 1.098 106 V CA 1.166 63.450 62.300 -0.026 0.000 1.121 106 V CB -0.315 31.514 31.823 0.010 0.000 0.714 106 V HN 0.541 nan 8.190 nan 0.000 0.487 107 N N 0.662 119.365 118.700 0.006 0.000 2.467 107 N HA 0.316 5.053 4.740 -0.004 0.000 0.278 107 N C 0.017 175.566 175.510 0.066 0.000 1.306 107 N CA 0.358 53.421 53.050 0.021 0.000 0.905 107 N CB 0.931 39.435 38.487 0.028 0.000 1.236 107 N HN 0.428 nan 8.380 nan 0.000 0.509 108 A N 0.874 123.745 122.820 0.085 0.000 2.401 108 A HA 0.504 4.821 4.320 -0.004 0.000 0.259 108 A C 0.320 178.079 177.584 0.293 0.000 1.103 108 A CA 0.038 52.197 52.037 0.203 0.000 0.789 108 A CB 0.550 19.733 19.000 0.305 0.000 1.035 108 A HN 0.257 nan 8.150 nan 0.000 0.491 109 M N 2.419 122.190 119.600 0.285 0.000 2.364 109 M HA 0.266 4.744 4.480 -0.004 0.000 0.334 109 M C -0.320 176.165 176.300 0.308 0.000 1.107 109 M CA -0.812 54.671 55.300 0.305 0.000 0.988 109 M CB 1.760 34.489 32.600 0.214 0.000 1.673 109 M HN 0.963 nan 8.290 nan 0.000 0.441 110 D N 1.524 122.120 120.400 0.326 0.000 2.475 110 D HA 0.065 4.703 4.640 -0.004 0.000 0.286 110 D C 0.276 176.814 176.300 0.398 0.000 1.205 110 D CA 0.185 54.304 54.000 0.198 0.000 1.092 110 D CB 0.315 41.270 40.800 0.259 0.000 1.147 110 D HN 0.465 nan 8.370 nan 0.000 0.575 111 Y N -1.668 118.716 120.300 0.139 0.000 2.478 111 Y HA 0.202 4.751 4.550 -0.001 0.000 0.261 111 Y C 2.152 178.112 175.900 0.099 0.000 1.127 111 Y CA 0.046 58.200 58.100 0.091 0.000 1.288 111 Y CB -0.577 37.912 38.460 0.048 0.000 1.084 111 Y HN 0.414 nan 8.280 nan 0.000 0.530 112 Q N -0.195 119.765 119.800 0.267 0.000 2.403 112 Q HA 0.196 4.534 4.340 -0.004 0.000 0.203 112 Q C 1.473 177.655 176.000 0.304 0.000 0.932 112 Q CA 0.683 56.641 55.803 0.258 0.000 0.945 112 Q CB 0.100 28.934 28.738 0.159 0.000 1.045 112 Q HN 0.525 nan 8.270 nan 0.000 0.511 113 G N -0.402 108.564 108.800 0.277 0.000 2.159 113 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.256 113 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.256 113 G C -0.470 174.516 174.900 0.145 0.000 0.977 113 G CA 0.116 45.328 45.100 0.188 0.000 0.652 113 G HN 0.287 nan 8.290 nan 0.000 0.531 114 Y N 1.897 122.178 120.300 -0.032 0.000 2.480 114 Y HA 0.451 4.999 4.550 -0.003 0.000 0.338 114 Y C 1.571 177.545 175.900 0.123 0.000 1.220 114 Y CA 0.256 58.319 58.100 -0.061 0.000 1.430 114 Y CB 0.639 39.130 38.460 0.052 0.000 1.311 114 Y HN 0.364 nan 8.280 nan 0.000 0.575 115 T N -0.474 114.263 114.554 0.305 0.000 2.938 115 T HA 0.387 4.734 4.350 -0.004 0.000 0.285 115 T C -2.165 172.412 174.700 -0.205 0.000 1.028 115 T CA -2.315 59.800 62.100 0.024 0.000 1.005 115 T CB 1.896 70.802 68.868 0.062 0.000 1.157 115 T HN 0.198 nan 8.240 nan 0.000 0.550 116 P HA -0.011 nan 4.420 nan 0.000 0.216 116 P C 1.777 178.958 177.300 -0.198 0.000 1.150 116 P CA 0.458 63.307 63.100 -0.417 0.000 0.837 116 P CB -0.040 31.420 31.700 -0.401 0.000 0.786 117 L N -1.177 119.938 121.223 -0.179 0.000 2.012 117 L HA -0.244 4.094 4.340 -0.004 0.000 0.210 117 L C 2.487 179.251 176.870 -0.175 0.000 1.073 117 L CA 1.842 56.576 54.840 -0.177 0.000 0.748 117 L CB -0.798 41.125 42.059 -0.227 0.000 0.891 117 L HN 0.082 nan 8.230 nan 0.000 0.431 118 H N -0.226 118.760 119.070 -0.139 0.000 2.353 118 H HA -0.195 4.359 4.556 -0.003 0.000 0.298 118 H C 2.320 177.639 175.328 -0.015 0.000 1.103 118 H CA 2.194 58.127 56.048 -0.191 0.000 1.293 118 H CB -0.294 29.216 29.762 -0.420 0.000 1.372 118 H HN 0.410 nan 8.280 nan 0.000 0.501 119 L N -0.133 121.198 121.223 0.181 0.000 2.217 119 L HA -0.063 4.275 4.340 -0.004 0.000 0.211 119 L C 2.771 179.726 176.870 0.141 0.000 1.107 119 L CA 0.743 55.701 54.840 0.196 0.000 0.783 119 L CB -0.258 41.804 42.059 0.004 0.000 0.919 119 L HN 0.194 nan 8.230 nan 0.000 0.442 120 A N -0.279 122.577 122.820 0.059 0.000 1.975 120 A HA 0.057 4.375 4.320 -0.004 0.000 0.215 120 A C 2.492 180.138 177.584 0.103 0.000 1.170 120 A CA 1.116 53.202 52.037 0.082 0.000 0.656 120 A CB -0.424 18.586 19.000 0.016 0.000 0.821 120 A HN 0.327 nan 8.150 nan 0.000 0.449 121 A N -0.379 122.471 122.820 0.049 0.000 1.930 121 A HA -0.122 4.196 4.320 -0.004 0.000 0.217 121 A C 1.989 179.624 177.584 0.085 0.000 1.175 121 A CA 1.549 53.605 52.037 0.032 0.000 0.627 121 A CB -0.355 18.627 19.000 -0.030 0.000 0.815 121 A HN 0.451 nan 8.150 nan 0.000 0.443 122 E N 0.208 120.496 120.200 0.147 0.000 2.031 122 E HA -0.187 4.161 4.350 -0.004 0.000 0.193 122 E C 1.118 177.824 176.600 0.176 0.000 0.994 122 E CA 1.543 58.058 56.400 0.192 0.000 0.800 122 E CB -0.326 29.548 29.700 0.289 0.000 0.752 122 E HN 0.516 nan 8.360 nan 0.000 0.447 123 D N -1.066 119.468 120.400 0.222 0.000 2.363 123 D HA 0.027 4.665 4.640 -0.004 0.000 0.220 123 D C 0.967 177.310 176.300 0.073 0.000 0.994 123 D CA 0.895 55.041 54.000 0.243 0.000 0.890 123 D CB 0.067 41.163 40.800 0.493 0.000 0.906 123 D HN 0.366 nan 8.370 nan 0.000 0.530 124 G N 0.543 109.380 108.800 0.063 0.000 2.168 124 G HA2 -0.335 3.622 3.960 -0.004 0.000 0.257 124 G HA3 -0.335 3.622 3.960 -0.004 0.000 0.257 124 G C -0.137 174.707 174.900 -0.093 0.000 0.997 124 G CA 0.078 45.161 45.100 -0.028 0.000 0.708 124 G HN 0.460 nan 8.290 nan 0.000 0.520 125 H N -0.228 118.846 119.070 0.007 0.000 3.215 125 H HA 0.429 4.983 4.556 -0.004 0.000 0.253 125 H C 1.752 177.073 175.328 -0.011 0.000 1.102 125 H CA 0.268 56.314 56.048 -0.003 0.000 1.482 125 H CB 0.551 30.308 29.762 -0.010 0.000 1.542 125 H HN 0.250 nan 8.280 nan 0.000 0.498 126 L N 2.248 123.499 121.223 0.047 0.000 2.084 126 L HA -0.074 4.264 4.340 -0.004 0.000 0.202 126 L C 2.368 179.251 176.870 0.022 0.000 1.074 126 L CA 0.804 55.654 54.840 0.015 0.000 0.757 126 L CB -0.129 41.926 42.059 -0.007 0.000 0.918 126 L HN 0.701 nan 8.230 nan 0.000 0.444 127 E N 0.549 120.769 120.200 0.033 0.000 2.512 127 E HA -0.113 4.235 4.350 -0.004 0.000 0.195 127 E C 1.677 178.299 176.600 0.036 0.000 1.083 127 E CA 0.709 57.127 56.400 0.030 0.000 0.873 127 E CB 0.092 29.811 29.700 0.031 0.000 0.897 127 E HN 0.584 nan 8.360 nan 0.000 0.514 128 I N 0.030 120.626 120.570 0.043 0.000 2.927 128 I HA -0.108 4.059 4.170 -0.004 0.000 0.268 128 I C 2.261 178.378 176.117 0.001 0.000 1.153 128 I CA 0.058 61.370 61.300 0.019 0.000 1.459 128 I CB 0.258 38.264 38.000 0.010 0.000 1.149 128 I HN -0.007 nan 8.210 nan 0.000 0.443 129 V N 1.312 121.227 119.914 0.002 0.000 2.490 129 V HA -0.275 3.843 4.120 -0.004 0.000 0.250 129 V C 2.235 178.317 176.094 -0.021 0.000 1.061 129 V CA 1.991 64.276 62.300 -0.025 0.000 1.064 129 V CB -0.320 31.481 31.823 -0.037 0.000 0.670 129 V HN 0.408 nan 8.190 nan 0.000 0.461 130 E N -0.684 119.513 120.200 -0.006 0.000 2.038 130 E HA -0.210 4.138 4.350 -0.004 0.000 0.195 130 E C 2.200 178.818 176.600 0.029 0.000 1.000 130 E CA 1.802 58.203 56.400 0.002 0.000 0.803 130 E CB -0.238 29.466 29.700 0.006 0.000 0.750 130 E HN 0.460 nan 8.360 nan 0.000 0.448 131 V N 1.148 121.092 119.914 0.050 0.000 2.343 131 V HA -0.251 3.867 4.120 -0.004 0.000 0.247 131 V C 2.282 178.469 176.094 0.154 0.000 1.051 131 V CA 1.476 63.847 62.300 0.119 0.000 1.036 131 V CB -0.407 31.465 31.823 0.081 0.000 0.654 131 V HN 0.264 nan 8.190 nan 0.000 0.451 132 L N -0.867 120.385 121.223 0.048 0.000 2.083 132 L HA -0.198 4.140 4.340 -0.004 0.000 0.209 132 L C 2.369 179.270 176.870 0.051 0.000 1.083 132 L CA 1.466 56.321 54.840 0.024 0.000 0.752 132 L CB -0.484 41.546 42.059 -0.049 0.000 0.899 132 L HN 0.299 nan 8.230 nan 0.000 0.433 133 L N 0.031 121.267 121.223 0.021 0.000 2.056 133 L HA -0.211 4.126 4.340 -0.004 0.000 0.207 133 L C 2.710 179.588 176.870 0.013 0.000 1.078 133 L CA 1.500 56.338 54.840 -0.003 0.000 0.749 133 L CB -0.476 41.564 42.059 -0.031 0.000 0.901 133 L HN 0.346 nan 8.230 nan 0.000 0.433 134 K N -0.828 119.591 120.400 0.032 0.000 2.217 134 K HA -0.190 4.128 4.320 -0.004 0.000 0.202 134 K C 1.493 178.051 176.600 -0.071 0.000 1.051 134 K CA 1.406 57.676 56.287 -0.028 0.000 0.952 134 K CB -0.418 32.051 32.500 -0.053 0.000 0.736 134 K HN 0.182 nan 8.250 nan 0.000 0.453 135 Y N 1.389 121.671 120.300 -0.030 0.000 2.477 135 Y HA 0.164 4.712 4.550 -0.004 0.000 0.303 135 Y C 0.939 176.823 175.900 -0.027 0.000 1.202 135 Y CA 0.685 58.770 58.100 -0.025 0.000 1.282 135 Y CB 0.433 38.880 38.460 -0.023 0.000 1.071 135 Y HN 0.450 nan 8.280 nan 0.000 0.510 136 G N 0.050 108.888 108.800 0.063 0.000 2.207 136 G HA2 -0.135 3.823 3.960 -0.004 0.000 0.216 136 G HA3 -0.135 3.823 3.960 -0.004 0.000 0.216 136 G C -0.015 174.896 174.900 0.018 0.000 1.053 136 G CA -0.157 44.958 45.100 0.024 0.000 0.764 136 G HN 0.581 nan 8.290 nan 0.000 0.495 137 A N 0.653 123.478 122.820 0.008 0.000 2.539 137 A HA 0.545 4.863 4.320 -0.004 0.000 0.306 137 A C 0.505 178.060 177.584 -0.048 0.000 1.392 137 A CA 0.454 52.476 52.037 -0.025 0.000 1.060 137 A CB 0.127 19.099 19.000 -0.047 0.000 1.134 137 A HN 0.749 nan 8.150 nan 0.000 0.542 138 D N 2.723 123.101 120.400 -0.037 0.000 2.426 138 D HA -0.004 4.634 4.640 -0.004 0.000 0.261 138 D C 0.920 177.177 176.300 -0.073 0.000 1.245 138 D CA 0.468 54.444 54.000 -0.039 0.000 0.917 138 D CB 0.825 41.615 40.800 -0.016 0.000 1.123 138 D HN 0.201 nan 8.370 nan 0.000 0.508 139 V N 4.683 124.547 119.914 -0.082 0.000 3.041 139 V HA -0.136 3.981 4.120 -0.004 0.000 0.260 139 V C 1.454 177.503 176.094 -0.075 0.000 1.105 139 V CA 1.155 63.384 62.300 -0.117 0.000 1.125 139 V CB -0.512 31.238 31.823 -0.122 0.000 0.730 139 V HN 0.559 nan 8.190 nan 0.000 0.479 140 N N 1.709 120.390 118.700 -0.031 0.000 2.364 140 N HA -0.017 4.721 4.740 -0.004 0.000 0.183 140 N C 1.053 176.571 175.510 0.013 0.000 1.022 140 N CA 0.938 53.990 53.050 0.003 0.000 0.883 140 N CB -0.634 37.858 38.487 0.009 0.000 0.965 140 N HN 0.550 nan 8.380 nan 0.000 0.438 141 A N 2.411 125.232 122.820 0.003 0.000 2.589 141 A HA -0.118 4.199 4.320 -0.004 0.000 0.259 141 A C 0.714 178.389 177.584 0.152 0.000 1.000 141 A CA 0.361 52.440 52.037 0.069 0.000 0.847 141 A CB -0.377 18.651 19.000 0.046 0.000 0.885 141 A HN 0.368 nan 8.150 nan 0.000 0.508 142 Q N 2.555 122.415 119.800 0.100 0.000 2.282 142 Q HA 0.486 4.824 4.340 -0.004 0.000 0.260 142 Q C -0.547 175.398 176.000 -0.092 0.000 0.964 142 Q CA -0.492 55.323 55.803 0.020 0.000 0.880 142 Q CB 1.523 30.253 28.738 -0.013 0.000 1.286 142 Q HN 0.781 nan 8.270 nan 0.000 0.445 143 D N 2.086 122.294 120.400 -0.321 0.000 2.398 143 D HA 0.061 4.699 4.640 -0.004 0.000 0.264 143 D C 0.631 176.803 176.300 -0.214 0.000 1.263 143 D CA -0.382 53.382 54.000 -0.394 0.000 1.037 143 D CB 0.742 41.139 40.800 -0.671 0.000 1.101 143 D HN 0.345 nan 8.370 nan 0.000 0.551 144 K N -0.612 119.735 120.400 -0.089 0.000 2.076 144 K HA -0.001 4.316 4.320 -0.004 0.000 0.204 144 K C 1.645 178.291 176.600 0.077 0.000 1.051 144 K CA 0.707 57.020 56.287 0.043 0.000 0.949 144 K CB -0.618 31.970 32.500 0.146 0.000 0.726 144 K HN 0.670 nan 8.250 nan 0.000 0.443 145 F N -0.160 119.819 119.950 0.048 0.000 2.697 145 F HA 0.342 4.866 4.527 -0.005 0.000 0.297 145 F C 1.002 176.821 175.800 0.032 0.000 1.203 145 F CA 0.184 58.208 58.000 0.041 0.000 1.421 145 F CB -0.372 38.658 39.000 0.050 0.000 1.033 145 F HN 0.200 nan 8.300 nan 0.000 0.512 146 G N 0.877 109.568 108.800 -0.182 0.000 2.498 146 G HA2 -0.342 3.615 3.960 -0.004 0.000 0.229 146 G HA3 -0.342 3.615 3.960 -0.004 0.000 0.229 146 G C 0.502 175.266 174.900 -0.227 0.000 1.156 146 G CA 0.057 45.074 45.100 -0.138 0.000 0.680 146 G HN 0.445 nan 8.290 nan 0.000 0.512 147 K N 2.629 122.778 120.400 -0.418 0.000 2.166 147 K HA 0.380 4.698 4.320 -0.004 0.000 0.273 147 K C 0.976 177.445 176.600 -0.219 0.000 1.095 147 K CA 0.442 56.575 56.287 -0.256 0.000 0.985 147 K CB 0.541 32.958 32.500 -0.137 0.000 1.172 147 K HN 0.349 nan 8.250 nan 0.000 0.401 148 T N 1.224 115.747 114.554 -0.052 0.000 2.560 148 T HA -0.068 4.280 4.350 -0.004 0.000 0.354 148 T C 1.593 176.351 174.700 0.097 0.000 1.051 148 T CA 0.628 62.782 62.100 0.090 0.000 1.032 148 T CB 0.532 69.453 68.868 0.088 0.000 1.057 148 T HN 0.622 nan 8.240 nan 0.000 0.529 149 A N 0.714 123.540 122.820 0.010 0.000 2.015 149 A HA 0.059 4.377 4.320 -0.004 0.000 0.219 149 A C 2.076 179.669 177.584 0.015 0.000 1.163 149 A CA 1.201 53.190 52.037 -0.081 0.000 0.646 149 A CB -0.951 17.870 19.000 -0.298 0.000 0.806 149 A HN 0.781 nan 8.150 nan 0.000 0.448 150 F N 0.990 120.907 119.950 -0.055 0.000 2.095 150 F HA -0.180 4.345 4.527 -0.004 0.000 0.298 150 F C 1.860 177.654 175.800 -0.010 0.000 1.104 150 F CA 1.909 59.891 58.000 -0.030 0.000 1.232 150 F CB -0.319 38.664 39.000 -0.027 0.000 0.987 150 F HN 0.258 nan 8.300 nan 0.000 0.475 151 D N -0.204 120.331 120.400 0.226 0.000 2.392 151 D HA -0.051 4.586 4.640 -0.004 0.000 0.228 151 D C 1.835 178.210 176.300 0.124 0.000 1.003 151 D CA 0.773 54.852 54.000 0.130 0.000 0.917 151 D CB -0.024 40.822 40.800 0.076 0.000 0.890 151 D HN 0.333 nan 8.370 nan 0.000 0.532 152 I N -0.901 119.740 120.570 0.118 0.000 4.057 152 I HA -0.015 4.153 4.170 -0.004 0.000 0.334 152 I C 2.118 178.290 176.117 0.092 0.000 1.308 152 I CA 0.000 61.364 61.300 0.107 0.000 1.125 152 I CB 0.430 38.488 38.000 0.096 0.000 1.034 152 I HN -0.211 nan 8.210 nan 0.000 0.401 153 S N 1.665 117.425 115.700 0.100 0.000 2.387 153 S HA -0.080 4.388 4.470 -0.004 0.000 0.226 153 S C 2.082 176.743 174.600 0.100 0.000 1.026 153 S CA 1.336 59.588 58.200 0.086 0.000 0.972 153 S CB -0.128 63.126 63.200 0.091 0.000 0.814 153 S HN 0.570 nan 8.310 nan 0.000 0.477 154 I N -0.897 119.747 120.570 0.123 0.000 2.617 154 I HA 0.056 4.224 4.170 -0.004 0.000 0.256 154 I C 1.321 177.485 176.117 0.078 0.000 1.167 154 I CA 1.196 62.554 61.300 0.095 0.000 1.469 154 I CB -0.445 37.607 38.000 0.087 0.000 1.098 154 I HN -0.036 nan 8.210 nan 0.000 0.436 155 D N 2.004 122.456 120.400 0.087 0.000 2.218 155 D HA -0.126 4.512 4.640 -0.004 0.000 0.204 155 D C 1.602 177.943 176.300 0.068 0.000 0.976 155 D CA 1.048 55.097 54.000 0.082 0.000 0.853 155 D CB -0.306 40.556 40.800 0.103 0.000 0.939 155 D HN 0.483 nan 8.370 nan 0.000 0.481 156 N N -0.350 118.389 118.700 0.064 0.000 2.392 156 N HA 0.114 4.852 4.740 -0.004 0.000 0.177 156 N C 1.080 176.614 175.510 0.040 0.000 1.066 156 N CA 0.816 53.896 53.050 0.049 0.000 0.895 156 N CB 0.290 38.802 38.487 0.042 0.000 0.988 156 N HN 0.130 nan 8.380 nan 0.000 0.457 157 G N 1.104 109.932 108.800 0.046 0.000 2.314 157 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.292 157 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.292 157 G C -0.501 174.420 174.900 0.035 0.000 1.059 157 G CA -0.142 44.983 45.100 0.041 0.000 0.982 157 G HN 0.302 nan 8.290 nan 0.000 0.505 158 N N 0.073 118.795 118.700 0.038 0.000 2.485 158 N HA 0.481 5.219 4.740 -0.004 0.000 0.243 158 N C 0.429 175.955 175.510 0.026 0.000 0.987 158 N CA -0.495 52.570 53.050 0.025 0.000 0.940 158 N CB 0.999 39.496 38.487 0.017 0.000 1.122 158 N HN 0.305 nan 8.380 nan 0.000 0.509 159 E N 0.886 121.098 120.200 0.020 0.000 2.303 159 E HA 0.088 4.436 4.350 -0.004 0.000 0.211 159 E C -0.172 176.431 176.600 0.004 0.000 1.223 159 E CA 0.250 56.660 56.400 0.017 0.000 1.344 159 E CB 0.225 29.935 29.700 0.017 0.000 1.299 159 E HN 0.498 nan 8.360 nan 0.000 0.441 160 D N -1.018 119.380 120.400 -0.004 0.000 3.050 160 D HA 0.080 4.717 4.640 -0.004 0.000 0.281 160 D C 1.669 177.951 176.300 -0.029 0.000 1.246 160 D CA 0.005 53.996 54.000 -0.014 0.000 1.073 160 D CB 0.070 40.861 40.800 -0.014 0.000 1.382 160 D HN 0.156 nan 8.370 nan 0.000 0.433 161 L N 1.476 122.679 121.223 -0.034 0.000 2.072 161 L HA -0.010 4.327 4.340 -0.004 0.000 0.205 161 L C 2.550 179.355 176.870 -0.108 0.000 1.079 161 L CA 1.166 55.968 54.840 -0.064 0.000 0.752 161 L CB -0.196 41.831 42.059 -0.053 0.000 0.906 161 L HN -0.024 nan 8.230 nan 0.000 0.436 162 A N -0.297 122.477 122.820 -0.076 0.000 1.902 162 A HA -0.158 4.160 4.320 -0.004 0.000 0.217 162 A C 1.741 179.276 177.584 -0.081 0.000 1.181 162 A CA 1.291 53.270 52.037 -0.097 0.000 0.623 162 A CB -0.283 18.757 19.000 0.067 0.000 0.818 162 A HN 0.374 nan 8.150 nan 0.000 0.443 163 E N 0.018 120.196 120.200 -0.037 0.000 2.416 163 E HA 0.067 4.414 4.350 -0.004 0.000 0.189 163 E C 0.531 177.105 176.600 -0.044 0.000 1.091 163 E CA 0.296 56.681 56.400 -0.024 0.000 0.889 163 E CB -0.626 29.070 29.700 -0.006 0.000 1.015 163 E HN 0.896 nan 8.360 nan 0.000 0.479 164 I N -2.841 117.684 120.570 -0.076 0.000 2.979 164 I HA 0.378 4.545 4.170 -0.004 0.000 0.337 164 I C -0.158 175.885 176.117 -0.124 0.000 1.453 164 I CA -0.354 60.898 61.300 -0.080 0.000 0.891 164 I CB 0.381 38.342 38.000 -0.066 0.000 1.887 164 I HN -0.158 nan 8.210 nan 0.000 0.546 165 L N 3.032 124.165 121.223 -0.149 0.000 2.435 165 L HA 0.375 4.713 4.340 -0.004 0.000 0.259 165 L C -0.555 176.221 176.870 -0.156 0.000 1.563 165 L CA 0.022 54.721 54.840 -0.236 0.000 0.789 165 L CB 0.864 42.633 42.059 -0.483 0.000 0.989 165 L HN 0.646 nan 8.230 nan 0.000 0.522 166 Q N 0.490 120.246 119.800 -0.074 0.000 2.587 166 Q HA 1.018 5.356 4.340 -0.004 0.000 0.293 166 Q C -0.906 175.082 176.000 -0.021 0.000 1.083 166 Q CA -0.284 55.507 55.803 -0.019 0.000 0.792 166 Q CB 2.248 30.991 28.738 0.008 0.000 1.484 166 Q HN 0.011 nan 8.270 nan 0.000 0.446 167 K N 0.000 120.398 120.400 -0.004 0.000 2.780 167 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 167 K CA 0.000 nan 56.287 nan 0.000 0.838 167 K CB 0.000 nan 32.500 nan 0.000 1.064 167 K HN 0.000 nan 8.250 nan 0.000 0.543