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 1bd8_1_A DATA FIRST_RESID 7 DATA SEQUENCE RAGDRLSGAA ARGDVQEVRR LLHRELVHPD ALNRFGKTAL QVMMFGSTAI DATA SEQUENCE ALELLKQGAS PNVQDTSGTS PVHDAARTGF LDTLKVLVEH GADVNVPDGT DATA SEQUENCE GALPIHLAVQ EGHTAVVSFL AAESDLHRRD ARGLTPLELA LQRGAQDLVD DATA SEQUENCE ILQGHM 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.282 176.300 -0.030 0.000 0.893 7 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 7 R CB 0.000 30.280 30.300 -0.034 0.000 0.687 8 A N 1.240 124.045 122.820 -0.024 0.000 1.877 8 A HA 0.068 4.353 4.320 -0.058 0.000 0.216 8 A C 2.236 179.807 177.584 -0.022 0.000 1.186 8 A CA 1.908 53.932 52.037 -0.021 0.000 0.620 8 A CB -1.243 17.748 19.000 -0.014 0.000 0.822 8 A HN 0.533 nan 8.150 nan 0.000 0.443 9 G N -0.283 108.506 108.800 -0.019 0.000 2.442 9 G HA2 -0.252 3.673 3.960 -0.058 0.000 0.219 9 G HA3 -0.252 3.673 3.960 -0.058 0.000 0.219 9 G C 1.093 175.982 174.900 -0.020 0.000 1.141 9 G CA 1.320 46.410 45.100 -0.015 0.000 0.763 9 G HN 0.479 nan 8.290 nan 0.000 0.554 10 D N 0.362 120.743 120.400 -0.030 0.000 2.117 10 D HA -0.022 4.583 4.640 -0.058 0.000 0.198 10 D C 2.700 178.987 176.300 -0.022 0.000 0.982 10 D CA 0.579 54.561 54.000 -0.029 0.000 0.828 10 D CB -0.220 40.552 40.800 -0.047 0.000 0.967 10 D HN 0.245 nan 8.370 nan 0.000 0.464 11 R N -0.101 120.383 120.500 -0.026 0.000 2.081 11 R HA -0.061 4.244 4.340 -0.058 0.000 0.235 11 R C 2.219 178.499 176.300 -0.033 0.000 1.131 11 R CA 0.559 56.643 56.100 -0.027 0.000 0.960 11 R CB -0.378 29.906 30.300 -0.028 0.000 0.856 11 R HN 0.125 nan 8.270 nan 0.000 0.436 12 L N 0.425 121.625 121.223 -0.037 0.000 2.027 12 L HA -0.085 4.220 4.340 -0.058 0.000 0.206 12 L C 1.987 178.827 176.870 -0.049 0.000 1.074 12 L CA 1.775 56.585 54.840 -0.051 0.000 0.745 12 L CB -0.445 41.580 42.059 -0.056 0.000 0.898 12 L HN -0.005 nan 8.230 nan 0.000 0.433 13 S N -0.070 115.611 115.700 -0.032 0.000 2.359 13 S HA -0.154 4.281 4.470 -0.058 0.000 0.224 13 S C 1.900 176.485 174.600 -0.024 0.000 1.035 13 S CA 1.229 59.415 58.200 -0.023 0.000 1.018 13 S CB -1.073 62.133 63.200 0.009 0.000 0.876 13 S HN 0.722 nan 8.310 nan 0.000 0.448 14 G N 1.220 110.011 108.800 -0.015 0.000 2.446 14 G HA2 -0.114 3.811 3.960 -0.058 0.000 0.217 14 G HA3 -0.114 3.811 3.960 -0.058 0.000 0.217 14 G C 1.570 176.452 174.900 -0.030 0.000 1.168 14 G CA 1.014 46.107 45.100 -0.013 0.000 0.771 14 G HN 0.592 nan 8.290 nan 0.000 0.551 15 A N 1.075 123.871 122.820 -0.040 0.000 1.902 15 A HA 0.290 4.575 4.320 -0.058 0.000 0.217 15 A C 2.811 180.353 177.584 -0.069 0.000 1.181 15 A CA 2.252 54.259 52.037 -0.050 0.000 0.623 15 A CB -0.752 18.215 19.000 -0.054 0.000 0.818 15 A HN 0.797 nan 8.150 nan 0.000 0.443 16 A N -0.221 122.549 122.820 -0.084 0.000 1.930 16 A HA 0.207 4.492 4.320 -0.058 0.000 0.217 16 A C 2.453 179.962 177.584 -0.126 0.000 1.175 16 A CA 1.903 53.868 52.037 -0.120 0.000 0.627 16 A CB -0.895 18.022 19.000 -0.138 0.000 0.815 16 A HN 1.037 nan 8.150 nan 0.000 0.443 17 A N -0.451 122.317 122.820 -0.087 0.000 2.015 17 A HA -0.084 4.201 4.320 -0.058 0.000 0.219 17 A C 2.168 179.717 177.584 -0.058 0.000 1.163 17 A CA 1.233 53.227 52.037 -0.070 0.000 0.646 17 A CB -0.360 18.623 19.000 -0.028 0.000 0.806 17 A HN 0.520 nan 8.150 nan 0.000 0.448 18 R N -1.496 118.974 120.500 -0.051 0.000 2.275 18 R HA 0.131 4.436 4.340 -0.058 0.000 0.199 18 R C 1.253 177.520 176.300 -0.055 0.000 0.989 18 R CA 0.560 56.636 56.100 -0.041 0.000 1.016 18 R CB -0.112 30.170 30.300 -0.031 0.000 0.918 18 R HN 0.680 nan 8.270 nan 0.000 0.473 19 G N 1.823 110.575 108.800 -0.080 0.000 2.147 19 G HA2 -0.248 3.677 3.960 -0.058 0.000 0.244 19 G HA3 -0.248 3.677 3.960 -0.058 0.000 0.244 19 G C -0.386 174.472 174.900 -0.070 0.000 1.005 19 G CA 0.216 45.261 45.100 -0.091 0.000 0.713 19 G HN 0.341 nan 8.290 nan 0.000 0.515 20 D N 0.781 121.143 120.400 -0.062 0.000 2.435 20 D HA 0.402 5.007 4.640 -0.058 0.000 0.230 20 D C 1.760 178.027 176.300 -0.054 0.000 1.215 20 D CA 0.089 54.060 54.000 -0.049 0.000 0.947 20 D CB 0.702 41.477 40.800 -0.040 0.000 1.048 20 D HN 0.084 nan 8.370 nan 0.000 0.512 21 V N 3.815 123.698 119.914 -0.051 0.000 2.407 21 V HA -0.270 3.815 4.120 -0.058 0.000 0.248 21 V C 2.393 178.467 176.094 -0.033 0.000 1.055 21 V CA 1.578 63.849 62.300 -0.048 0.000 1.049 21 V CB -0.518 31.280 31.823 -0.041 0.000 0.662 21 V HN 0.530 nan 8.190 nan 0.000 0.455 22 Q N -0.116 119.669 119.800 -0.024 0.000 2.119 22 Q HA -0.255 4.050 4.340 -0.058 0.000 0.201 22 Q C 2.327 178.316 176.000 -0.019 0.000 0.972 22 Q CA 1.745 57.540 55.803 -0.014 0.000 0.847 22 Q CB -0.186 28.546 28.738 -0.011 0.000 0.903 22 Q HN 0.636 nan 8.270 nan 0.000 0.433 23 E N 0.600 120.782 120.200 -0.029 0.000 2.072 23 E HA -0.130 4.185 4.350 -0.058 0.000 0.191 23 E C 1.872 178.441 176.600 -0.053 0.000 0.985 23 E CA 0.880 57.258 56.400 -0.036 0.000 0.801 23 E CB -0.056 29.622 29.700 -0.036 0.000 0.750 23 E HN 0.102 nan 8.360 nan 0.000 0.452 24 V N 0.760 120.635 119.914 -0.065 0.000 2.295 24 V HA -0.265 3.820 4.120 -0.058 0.000 0.246 24 V C 2.426 178.449 176.094 -0.118 0.000 1.049 24 V CA 2.278 64.521 62.300 -0.095 0.000 1.024 24 V CB -0.483 31.279 31.823 -0.102 0.000 0.648 24 V HN 0.242 nan 8.190 nan 0.000 0.447 25 R N -0.432 120.031 120.500 -0.062 0.000 2.081 25 R HA -0.171 4.134 4.340 -0.058 0.000 0.235 25 R C 2.544 178.830 176.300 -0.024 0.000 1.131 25 R CA 1.752 57.848 56.100 -0.006 0.000 0.960 25 R CB -0.408 29.962 30.300 0.116 0.000 0.856 25 R HN 0.436 nan 8.270 nan 0.000 0.436 26 R N 0.540 121.030 120.500 -0.016 0.000 2.083 26 R HA -0.162 4.143 4.340 -0.058 0.000 0.237 26 R C 1.830 178.103 176.300 -0.046 0.000 1.137 26 R CA 1.384 57.477 56.100 -0.010 0.000 0.951 26 R CB -0.157 30.136 30.300 -0.012 0.000 0.851 26 R HN 0.074 nan 8.270 nan 0.000 0.434 27 L N 0.731 121.906 121.223 -0.081 0.000 2.056 27 L HA -0.090 4.215 4.340 -0.058 0.000 0.207 27 L C 2.232 179.019 176.870 -0.137 0.000 1.078 27 L CA 1.473 56.259 54.840 -0.090 0.000 0.749 27 L CB -0.678 41.329 42.059 -0.087 0.000 0.901 27 L HN 0.269 nan 8.230 nan 0.000 0.433 28 L N -1.750 119.317 121.223 -0.259 0.000 2.109 28 L HA -0.164 4.141 4.340 -0.058 0.000 0.207 28 L C 2.318 178.974 176.870 -0.357 0.000 1.086 28 L CA 0.844 55.441 54.840 -0.405 0.000 0.760 28 L CB -0.425 41.185 42.059 -0.747 0.000 0.910 28 L HN 0.405 nan 8.230 nan 0.000 0.437 29 H N -1.872 117.178 119.070 -0.033 0.000 2.729 29 H HA 0.120 4.641 4.556 -0.059 0.000 0.263 29 H C 1.950 177.267 175.328 -0.019 0.000 0.961 29 H CA 0.372 56.404 56.048 -0.026 0.000 1.217 29 H CB 0.591 30.337 29.762 -0.027 0.000 1.447 29 H HN 0.233 nan 8.280 nan 0.000 0.496 30 R N 0.907 121.448 120.500 0.068 0.000 2.102 30 R HA 0.027 4.332 4.340 -0.058 0.000 0.208 30 R C 1.890 178.198 176.300 0.013 0.000 1.131 30 R CA 0.469 56.592 56.100 0.038 0.000 1.054 30 R CB 0.537 30.853 30.300 0.026 0.000 0.954 30 R HN 0.108 nan 8.270 nan 0.000 0.465 31 E N 0.802 120.999 120.200 -0.006 0.000 2.285 31 E HA -0.021 4.293 4.350 -0.058 0.000 0.194 31 E C 0.031 176.626 176.600 -0.009 0.000 0.997 31 E CA 0.710 57.103 56.400 -0.010 0.000 0.845 31 E CB 0.282 29.970 29.700 -0.019 0.000 0.782 31 E HN 0.368 nan 8.360 nan 0.000 0.491 32 L N 0.128 121.341 121.223 -0.017 0.000 3.730 32 L HA -0.175 4.130 4.340 -0.058 0.000 0.410 32 L C -0.458 176.406 176.870 -0.009 0.000 1.234 32 L CA -0.483 54.351 54.840 -0.009 0.000 0.911 32 L CB -2.195 39.873 42.059 0.016 0.000 1.942 32 L HN -0.038 nan 8.230 nan 0.000 0.860 33 V N 0.200 120.094 119.914 -0.033 0.000 2.655 33 V HA 0.045 4.130 4.120 -0.058 0.000 0.300 33 V C 1.129 177.216 176.094 -0.011 0.000 1.044 33 V CA -0.020 62.270 62.300 -0.015 0.000 1.095 33 V CB 1.091 32.892 31.823 -0.037 0.000 0.952 33 V HN 0.229 nan 8.190 nan 0.000 0.485 34 H N 8.068 127.114 119.070 -0.041 0.000 2.652 34 H HA 0.161 4.682 4.556 -0.059 0.000 0.349 34 H C -1.545 173.756 175.328 -0.045 0.000 1.099 34 H CA -1.713 54.313 56.048 -0.037 0.000 1.417 34 H CB 2.044 31.793 29.762 -0.022 0.000 1.457 34 H HN 0.404 nan 8.280 nan 0.000 0.568 35 P HA -0.095 nan 4.420 nan 0.000 0.222 35 P C 0.291 177.567 177.300 -0.040 0.000 1.147 35 P CA 0.874 63.832 63.100 -0.238 0.000 0.790 35 P CB 0.431 31.950 31.700 -0.301 0.000 0.780 36 D N -0.117 120.409 120.400 0.211 0.000 2.319 36 D HA 0.155 4.760 4.640 -0.058 0.000 0.230 36 D C 0.728 177.116 176.300 0.147 0.000 1.094 36 D CA 0.013 54.141 54.000 0.212 0.000 0.856 36 D CB -0.283 40.667 40.800 0.252 0.000 0.915 36 D HN 0.102 nan 8.370 nan 0.000 0.517 37 A N 0.937 123.833 122.820 0.125 0.000 2.548 37 A HA 0.112 4.397 4.320 -0.058 0.000 0.247 37 A C 0.467 178.070 177.584 0.031 0.000 1.067 37 A CA 0.077 52.150 52.037 0.059 0.000 0.757 37 A CB -0.046 18.977 19.000 0.038 0.000 0.996 37 A HN 0.250 nan 8.150 nan 0.000 0.504 38 L N 3.212 124.447 121.223 0.020 0.000 2.349 38 L HA 0.179 4.484 4.340 -0.058 0.000 0.275 38 L C 0.892 177.762 176.870 0.001 0.000 1.115 38 L CA -0.748 54.102 54.840 0.017 0.000 0.820 38 L CB 0.514 42.581 42.059 0.013 0.000 1.135 38 L HN 0.971 nan 8.230 nan 0.000 0.445 39 N N 2.970 121.676 118.700 0.009 0.000 2.327 39 N HA 0.046 4.751 4.740 -0.058 0.000 0.257 39 N C 0.804 176.274 175.510 -0.067 0.000 1.281 39 N CA -0.488 52.552 53.050 -0.017 0.000 0.942 39 N CB 0.300 38.802 38.487 0.025 0.000 1.199 39 N HN 0.572 nan 8.380 nan 0.000 0.532 40 R N -1.461 118.923 120.500 -0.194 0.000 2.193 40 R HA -0.010 4.295 4.340 -0.058 0.000 0.229 40 R C 0.193 176.275 176.300 -0.363 0.000 1.110 40 R CA 1.194 57.093 56.100 -0.335 0.000 0.988 40 R CB -0.599 29.393 30.300 -0.513 0.000 0.871 40 R HN 0.446 nan 8.270 nan 0.000 0.458 41 F N 0.881 120.833 119.950 0.004 0.000 2.645 41 F HA 0.410 4.902 4.527 -0.058 0.000 0.300 41 F C 1.344 177.149 175.800 0.009 0.000 1.115 41 F CA -0.072 57.932 58.000 0.006 0.000 1.355 41 F CB 0.690 39.695 39.000 0.008 0.000 1.026 41 F HN 0.299 nan 8.300 nan 0.000 0.536 42 G N 0.831 109.702 108.800 0.119 0.000 2.160 42 G HA2 -0.307 3.618 3.960 -0.058 0.000 0.251 42 G HA3 -0.307 3.618 3.960 -0.058 0.000 0.251 42 G C 0.299 175.251 174.900 0.087 0.000 1.008 42 G CA -0.075 45.075 45.100 0.082 0.000 0.724 42 G HN 0.379 nan 8.290 nan 0.000 0.514 43 K N 0.182 120.645 120.400 0.105 0.000 2.221 43 K HA 0.696 4.981 4.320 -0.058 0.000 0.243 43 K C 0.781 177.420 176.600 0.064 0.000 0.968 43 K CA -0.100 56.240 56.287 0.088 0.000 0.846 43 K CB 1.305 33.869 32.500 0.106 0.000 1.141 43 K HN 0.263 nan 8.250 nan 0.000 0.434 44 T N -2.051 112.536 114.554 0.055 0.000 2.927 44 T HA 0.378 4.693 4.350 -0.058 0.000 0.281 44 T C 1.159 175.869 174.700 0.017 0.000 0.998 44 T CA -0.552 61.569 62.100 0.036 0.000 1.019 44 T CB 1.616 70.506 68.868 0.037 0.000 1.061 44 T HN 0.535 nan 8.240 nan 0.000 0.518 45 A N 0.636 123.448 122.820 -0.013 0.000 1.940 45 A HA 0.004 4.289 4.320 -0.058 0.000 0.219 45 A C 2.102 179.635 177.584 -0.085 0.000 1.176 45 A CA 1.306 53.312 52.037 -0.052 0.000 0.631 45 A CB -1.021 17.933 19.000 -0.077 0.000 0.814 45 A HN 0.772 nan 8.150 nan 0.000 0.446 46 L N -0.214 120.972 121.223 -0.062 0.000 2.131 46 L HA -0.181 4.123 4.340 -0.058 0.000 0.210 46 L C 2.456 179.320 176.870 -0.009 0.000 1.092 46 L CA 1.980 56.776 54.840 -0.074 0.000 0.759 46 L CB -0.490 41.557 42.059 -0.021 0.000 0.903 46 L HN 0.493 nan 8.230 nan 0.000 0.435 47 Q N -1.330 118.505 119.800 0.059 0.000 2.172 47 Q HA -0.075 4.230 4.340 -0.058 0.000 0.200 47 Q C 1.621 177.722 176.000 0.169 0.000 0.964 47 Q CA 1.677 57.570 55.803 0.150 0.000 0.855 47 Q CB 0.056 28.860 28.738 0.110 0.000 0.918 47 Q HN 0.596 nan 8.270 nan 0.000 0.444 48 V N -2.381 117.562 119.914 0.047 0.000 3.427 48 V HA 0.236 4.321 4.120 -0.058 0.000 0.305 48 V C 0.632 176.679 176.094 -0.079 0.000 1.412 48 V CA -0.479 61.846 62.300 0.043 0.000 1.086 48 V CB -0.627 31.221 31.823 0.042 0.000 0.964 48 V HN 0.180 nan 8.190 nan 0.000 0.439 49 M N -0.876 118.540 119.600 -0.306 0.000 2.232 49 M HA 0.387 4.832 4.480 -0.058 0.000 0.321 49 M C 0.260 176.256 176.300 -0.507 0.000 1.101 49 M CA 0.142 55.176 55.300 -0.444 0.000 1.181 49 M CB 0.314 32.564 32.600 -0.585 0.000 1.432 49 M HN 0.091 nan 8.290 nan 0.000 0.457 50 M N 2.261 121.655 119.600 -0.344 0.000 2.435 50 M HA 0.098 4.543 4.480 -0.058 0.000 0.338 50 M C -0.608 175.439 176.300 -0.422 0.000 1.628 50 M CA 0.224 55.371 55.300 -0.255 0.000 1.215 50 M CB 0.009 32.493 32.600 -0.193 0.000 1.905 50 M HN 0.780 nan 8.290 nan 0.000 0.457 51 F N 1.647 121.365 119.950 -0.386 0.000 2.546 51 F HA -0.005 4.489 4.527 -0.055 0.000 0.298 51 F C 2.144 177.353 175.800 -0.984 0.000 1.120 51 F CA 0.925 58.615 58.000 -0.518 0.000 1.456 51 F CB -0.386 38.444 39.000 -0.283 0.000 1.088 51 F HN 0.702 nan 8.300 nan 0.000 0.572 52 G N -1.159 106.917 108.800 -1.207 0.000 2.443 52 G HA2 -0.164 3.761 3.960 -0.058 0.000 0.219 52 G HA3 -0.164 3.761 3.960 -0.058 0.000 0.219 52 G C 0.901 175.593 174.900 -0.347 0.000 1.131 52 G CA 0.269 44.808 45.100 -0.934 0.000 0.775 52 G HN 0.226 nan 8.290 nan 0.000 0.547 53 S N 1.181 116.699 115.700 -0.304 0.000 3.072 53 S HA 0.245 4.680 4.470 -0.058 0.000 0.306 53 S C 1.501 176.000 174.600 -0.168 0.000 1.207 53 S CA -0.228 57.856 58.200 -0.192 0.000 1.008 53 S CB 0.756 63.844 63.200 -0.186 0.000 1.390 53 S HN 0.283 nan 8.310 nan 0.000 0.523 54 T N 2.708 117.194 114.554 -0.112 0.000 2.788 54 T HA -0.163 4.152 4.350 -0.058 0.000 0.268 54 T C 2.236 176.889 174.700 -0.078 0.000 1.044 54 T CA 1.377 63.430 62.100 -0.078 0.000 1.139 54 T CB -0.202 68.643 68.868 -0.038 0.000 0.867 54 T HN 0.673 nan 8.240 nan 0.000 0.454 55 A N 1.131 123.909 122.820 -0.071 0.000 1.908 55 A HA -0.048 4.237 4.320 -0.058 0.000 0.218 55 A C 2.288 179.824 177.584 -0.081 0.000 1.181 55 A CA 1.253 53.254 52.037 -0.060 0.000 0.627 55 A CB -0.787 18.185 19.000 -0.047 0.000 0.818 55 A HN 0.525 nan 8.150 nan 0.000 0.445 56 I N -0.460 120.044 120.570 -0.110 0.000 2.226 56 I HA -0.273 3.862 4.170 -0.058 0.000 0.245 56 I C 2.975 179.003 176.117 -0.150 0.000 1.100 56 I CA 0.988 62.209 61.300 -0.133 0.000 1.374 56 I CB -0.288 37.614 38.000 -0.163 0.000 1.057 56 I HN 0.373 nan 8.210 nan 0.000 0.413 57 A N 0.896 123.620 122.820 -0.160 0.000 1.877 57 A HA -0.222 4.063 4.320 -0.058 0.000 0.216 57 A C 2.351 179.845 177.584 -0.151 0.000 1.186 57 A CA 1.838 53.784 52.037 -0.152 0.000 0.620 57 A CB -0.886 18.042 19.000 -0.119 0.000 0.822 57 A HN 0.534 nan 8.150 nan 0.000 0.443 58 L N -1.319 119.825 121.223 -0.133 0.000 2.109 58 L HA -0.101 4.204 4.340 -0.058 0.000 0.207 58 L C 2.162 178.939 176.870 -0.155 0.000 1.086 58 L CA 1.838 56.575 54.840 -0.171 0.000 0.760 58 L CB -0.422 41.583 42.059 -0.092 0.000 0.910 58 L HN 0.264 nan 8.230 nan 0.000 0.437 59 E N 0.708 120.849 120.200 -0.098 0.000 2.058 59 E HA -0.221 4.094 4.350 -0.058 0.000 0.194 59 E C 2.334 178.871 176.600 -0.105 0.000 0.997 59 E CA 1.765 58.132 56.400 -0.055 0.000 0.801 59 E CB -0.426 29.257 29.700 -0.028 0.000 0.746 59 E HN 0.604 nan 8.360 nan 0.000 0.450 60 L N 0.417 121.555 121.223 -0.141 0.000 2.046 60 L HA -0.186 4.119 4.340 -0.058 0.000 0.208 60 L C 2.659 179.432 176.870 -0.161 0.000 1.077 60 L CA 0.879 55.625 54.840 -0.158 0.000 0.747 60 L CB -0.441 41.530 42.059 -0.147 0.000 0.896 60 L HN 0.102 nan 8.230 nan 0.000 0.432 61 L N -0.575 120.532 121.223 -0.193 0.000 2.093 61 L HA -0.186 4.119 4.340 -0.058 0.000 0.208 61 L C 2.668 179.420 176.870 -0.197 0.000 1.085 61 L CA 1.149 55.851 54.840 -0.230 0.000 0.755 61 L CB -0.431 41.365 42.059 -0.439 0.000 0.904 61 L HN 0.201 nan 8.230 nan 0.000 0.435 62 K N -0.337 119.949 120.400 -0.192 0.000 2.211 62 K HA -0.138 4.147 4.320 -0.058 0.000 0.203 62 K C 1.813 178.397 176.600 -0.027 0.000 1.050 62 K CA 0.832 57.081 56.287 -0.064 0.000 0.945 62 K CB 0.007 32.492 32.500 -0.025 0.000 0.732 62 K HN 0.319 nan 8.250 nan 0.000 0.451 63 Q N -0.668 119.091 119.800 -0.067 0.000 2.403 63 Q HA 0.041 4.346 4.340 -0.058 0.000 0.203 63 Q C 0.848 176.757 176.000 -0.152 0.000 0.932 63 Q CA 0.567 56.315 55.803 -0.092 0.000 0.945 63 Q CB 1.112 29.765 28.738 -0.142 0.000 1.045 63 Q HN 0.562 nan 8.270 nan 0.000 0.511 64 G N 0.015 108.751 108.800 -0.107 0.000 2.159 64 G HA2 -0.164 3.761 3.960 -0.058 0.000 0.170 64 G HA3 -0.164 3.761 3.960 -0.058 0.000 0.170 64 G C 0.265 175.145 174.900 -0.032 0.000 1.007 64 G CA -0.152 44.922 45.100 -0.043 0.000 0.672 64 G HN 0.489 nan 8.290 nan 0.000 0.507 65 A N 0.302 123.070 122.820 -0.087 0.000 2.520 65 A HA 0.621 4.906 4.320 -0.058 0.000 0.235 65 A C 0.999 178.599 177.584 0.026 0.000 1.065 65 A CA 1.188 53.205 52.037 -0.033 0.000 0.764 65 A CB 0.540 19.500 19.000 -0.067 0.000 1.002 65 A HN 1.742 nan 8.150 nan 0.000 0.502 66 S N 2.882 118.616 115.700 0.057 0.000 2.465 66 S HA 0.440 4.875 4.470 -0.058 0.000 0.279 66 S C -1.126 173.508 174.600 0.057 0.000 1.201 66 S CA -1.206 57.031 58.200 0.062 0.000 1.053 66 S CB 0.710 63.951 63.200 0.069 0.000 0.953 66 S HN 0.551 nan 8.310 nan 0.000 0.488 67 P HA 0.044 nan 4.420 nan 0.000 0.222 67 P C 0.288 177.632 177.300 0.073 0.000 1.153 67 P CA 0.650 63.791 63.100 0.068 0.000 0.798 67 P CB 0.073 31.820 31.700 0.079 0.000 0.796 68 N N -0.059 118.682 118.700 0.069 0.000 2.314 68 N HA 0.033 4.738 4.740 -0.058 0.000 0.200 68 N C 0.316 175.871 175.510 0.075 0.000 1.135 68 N CA -0.184 52.908 53.050 0.070 0.000 0.835 68 N CB -0.147 38.376 38.487 0.060 0.000 0.989 68 N HN 0.023 nan 8.380 nan 0.000 0.478 69 V N 1.000 120.960 119.914 0.075 0.000 2.814 69 V HA -0.056 4.029 4.120 -0.058 0.000 0.307 69 V C 0.079 176.223 176.094 0.085 0.000 1.089 69 V CA 0.599 62.943 62.300 0.074 0.000 1.212 69 V CB 0.734 32.600 31.823 0.072 0.000 0.912 69 V HN 0.284 nan 8.190 nan 0.000 0.497 70 Q N 3.340 123.183 119.800 0.072 0.000 2.345 70 Q HA 0.365 4.670 4.340 -0.058 0.000 0.275 70 Q C -1.187 174.842 176.000 0.049 0.000 1.063 70 Q CA -0.871 54.975 55.803 0.071 0.000 0.819 70 Q CB 2.013 30.791 28.738 0.068 0.000 1.356 70 Q HN 0.989 nan 8.270 nan 0.000 0.418 71 D N 0.235 120.657 120.400 0.037 0.000 2.478 71 D HA 0.057 4.662 4.640 -0.058 0.000 0.274 71 D C 0.875 177.181 176.300 0.009 0.000 1.234 71 D CA 0.139 54.154 54.000 0.025 0.000 1.069 71 D CB 0.442 41.256 40.800 0.023 0.000 1.113 71 D HN 0.612 nan 8.370 nan 0.000 0.571 72 T N -3.540 111.016 114.554 0.004 0.000 3.148 72 T HA -0.020 4.295 4.350 -0.058 0.000 0.253 72 T C 1.468 176.158 174.700 -0.017 0.000 1.134 72 T CA 0.714 62.812 62.100 -0.002 0.000 1.051 72 T CB -0.604 68.265 68.868 0.002 0.000 0.959 72 T HN 0.395 nan 8.240 nan 0.000 0.525 73 S N 0.392 116.075 115.700 -0.029 0.000 2.575 73 S HA 0.431 4.866 4.470 -0.058 0.000 0.215 73 S C 1.866 176.419 174.600 -0.078 0.000 0.966 73 S CA 0.247 58.418 58.200 -0.049 0.000 0.911 73 S CB -0.673 62.495 63.200 -0.054 0.000 0.780 73 S HN 1.116 nan 8.310 nan 0.000 0.514 74 G N 0.569 109.330 108.800 -0.065 0.000 2.148 74 G HA2 -0.225 3.700 3.960 -0.058 0.000 0.254 74 G HA3 -0.225 3.700 3.960 -0.058 0.000 0.254 74 G C 0.070 174.868 174.900 -0.170 0.000 0.981 74 G CA 0.264 45.315 45.100 -0.083 0.000 0.670 74 G HN 0.611 nan 8.290 nan 0.000 0.528 75 T N 1.396 115.863 114.554 -0.145 0.000 2.771 75 T HA 0.623 4.937 4.350 -0.058 0.000 0.291 75 T C 0.407 175.154 174.700 0.078 0.000 0.954 75 T CA 0.473 62.479 62.100 -0.156 0.000 1.045 75 T CB 1.576 70.386 68.868 -0.096 0.000 0.917 75 T HN 0.280 nan 8.240 nan 0.000 0.484 76 S N 3.561 119.467 115.700 0.342 0.000 2.726 76 S HA 0.425 4.860 4.470 -0.058 0.000 0.308 76 S C -1.625 173.099 174.600 0.208 0.000 1.115 76 S CA -1.452 56.901 58.200 0.255 0.000 0.965 76 S CB 1.577 64.922 63.200 0.241 0.000 1.145 76 S HN 0.337 nan 8.310 nan 0.000 0.532 77 P HA -0.080 nan 4.420 nan 0.000 0.216 77 P C 1.521 178.851 177.300 0.050 0.000 1.150 77 P CA 0.587 63.803 63.100 0.193 0.000 0.837 77 P CB 0.049 31.919 31.700 0.284 0.000 0.786 78 V N -0.908 119.017 119.914 0.018 0.000 2.490 78 V HA -0.286 3.799 4.120 -0.058 0.000 0.250 78 V C 1.969 177.980 176.094 -0.138 0.000 1.061 78 V CA 2.120 64.378 62.300 -0.069 0.000 1.064 78 V CB -1.009 30.748 31.823 -0.111 0.000 0.670 78 V HN 0.165 nan 8.190 nan 0.000 0.461 79 H N -0.107 118.946 119.070 -0.028 0.000 2.293 79 H HA -0.119 4.400 4.556 -0.061 0.000 0.300 79 H C 2.231 177.497 175.328 -0.104 0.000 1.082 79 H CA 2.059 58.085 56.048 -0.037 0.000 1.308 79 H CB -0.180 29.568 29.762 -0.022 0.000 1.375 79 H HN 0.420 nan 8.280 nan 0.000 0.495 80 D N 0.141 120.497 120.400 -0.072 0.000 2.144 80 D HA -0.088 4.516 4.640 -0.058 0.000 0.200 80 D C 2.251 178.296 176.300 -0.425 0.000 0.978 80 D CA 1.145 54.967 54.000 -0.298 0.000 0.833 80 D CB -0.343 40.144 40.800 -0.522 0.000 0.961 80 D HN 0.426 nan 8.370 nan 0.000 0.470 81 A N 0.935 123.486 122.820 -0.448 0.000 1.930 81 A HA 0.004 4.289 4.320 -0.058 0.000 0.217 81 A C 2.288 179.822 177.584 -0.084 0.000 1.175 81 A CA 1.941 53.847 52.037 -0.218 0.000 0.627 81 A CB -0.496 18.485 19.000 -0.033 0.000 0.815 81 A HN 0.230 nan 8.150 nan 0.000 0.443 82 A N -0.297 122.482 122.820 -0.069 0.000 1.897 82 A HA -0.109 4.176 4.320 -0.058 0.000 0.215 82 A C 2.239 179.824 177.584 0.001 0.000 1.181 82 A CA 1.567 53.587 52.037 -0.027 0.000 0.620 82 A CB -0.466 18.540 19.000 0.010 0.000 0.821 82 A HN 0.530 nan 8.150 nan 0.000 0.443 83 R N -0.125 120.384 120.500 0.017 0.000 2.096 83 R HA -0.119 4.185 4.340 -0.058 0.000 0.235 83 R C 1.863 178.219 176.300 0.093 0.000 1.127 83 R CA 1.999 58.146 56.100 0.080 0.000 0.968 83 R CB -0.340 29.988 30.300 0.047 0.000 0.861 83 R HN 0.619 nan 8.270 nan 0.000 0.440 84 T N -3.884 110.643 114.554 -0.046 0.000 3.086 84 T HA 0.235 4.550 4.350 -0.058 0.000 0.250 84 T C 1.109 175.443 174.700 -0.610 0.000 1.074 84 T CA 0.339 62.373 62.100 -0.110 0.000 0.988 84 T CB 0.812 69.736 68.868 0.094 0.000 0.988 84 T HN 0.392 nan 8.240 nan 0.000 0.530 85 G N 1.174 109.478 108.800 -0.827 0.000 2.136 85 G HA2 -0.210 3.715 3.960 -0.058 0.000 0.242 85 G HA3 -0.210 3.715 3.960 -0.058 0.000 0.242 85 G C -0.187 174.305 174.900 -0.680 0.000 0.989 85 G CA -0.344 44.040 45.100 -1.193 0.000 0.682 85 G HN 0.517 nan 8.290 nan 0.000 0.522 86 F N 0.619 120.433 119.950 -0.227 0.000 2.567 86 F HA 0.474 4.967 4.527 -0.057 0.000 0.352 86 F C 1.586 177.317 175.800 -0.115 0.000 1.229 86 F CA -0.746 57.186 58.000 -0.113 0.000 1.228 86 F CB 0.807 39.797 39.000 -0.016 0.000 1.568 86 F HN 0.106 nan 8.300 nan 0.000 0.634 87 L N 1.376 122.585 121.223 -0.024 0.000 2.093 87 L HA -0.156 4.149 4.340 -0.058 0.000 0.208 87 L C 1.842 178.637 176.870 -0.125 0.000 1.085 87 L CA 1.922 56.695 54.840 -0.112 0.000 0.755 87 L CB -0.457 41.526 42.059 -0.126 0.000 0.904 87 L HN 0.311 nan 8.230 nan 0.000 0.435 88 D N -1.255 119.125 120.400 -0.033 0.000 2.144 88 D HA -0.135 4.470 4.640 -0.058 0.000 0.200 88 D C 2.026 178.308 176.300 -0.031 0.000 0.978 88 D CA 1.672 55.647 54.000 -0.042 0.000 0.833 88 D CB -0.063 40.739 40.800 0.003 0.000 0.961 88 D HN 0.355 nan 8.370 nan 0.000 0.470 89 T N 1.063 115.632 114.554 0.026 0.000 2.857 89 T HA -0.087 4.228 4.350 -0.058 0.000 0.266 89 T C 1.893 176.613 174.700 0.032 0.000 1.048 89 T CA 0.270 62.394 62.100 0.040 0.000 1.139 89 T CB -0.195 68.729 68.868 0.094 0.000 0.874 89 T HN 0.025 nan 8.240 nan 0.000 0.455 90 L N 1.438 122.659 121.223 -0.003 0.000 2.046 90 L HA -0.034 4.271 4.340 -0.058 0.000 0.208 90 L C 2.190 178.986 176.870 -0.123 0.000 1.077 90 L CA 1.822 56.633 54.840 -0.048 0.000 0.747 90 L CB -0.475 41.529 42.059 -0.091 0.000 0.896 90 L HN 0.078 nan 8.230 nan 0.000 0.432 91 K N -0.807 119.422 120.400 -0.285 0.000 2.063 91 K HA -0.167 4.118 4.320 -0.058 0.000 0.208 91 K C 2.007 178.593 176.600 -0.023 0.000 1.048 91 K CA 1.887 58.008 56.287 -0.276 0.000 0.928 91 K CB -0.513 31.798 32.500 -0.315 0.000 0.713 91 K HN 0.512 nan 8.250 nan 0.000 0.442 92 V N -0.669 119.254 119.914 0.015 0.000 2.427 92 V HA -0.186 3.899 4.120 -0.058 0.000 0.248 92 V C 1.995 178.192 176.094 0.172 0.000 1.051 92 V CA 1.341 63.710 62.300 0.115 0.000 1.048 92 V CB -0.725 31.141 31.823 0.070 0.000 0.666 92 V HN 0.164 nan 8.190 nan 0.000 0.456 93 L N 0.037 121.322 121.223 0.104 0.000 2.017 93 L HA -0.106 4.199 4.340 -0.058 0.000 0.208 93 L C 2.722 179.674 176.870 0.137 0.000 1.073 93 L CA 1.711 56.620 54.840 0.115 0.000 0.745 93 L CB -0.647 41.470 42.059 0.096 0.000 0.894 93 L HN 0.247 nan 8.230 nan 0.000 0.432 94 V N -0.322 119.671 119.914 0.132 0.000 2.358 94 V HA -0.279 3.806 4.120 -0.058 0.000 0.246 94 V C 2.439 178.604 176.094 0.119 0.000 1.047 94 V CA 1.855 64.244 62.300 0.148 0.000 1.035 94 V CB -0.485 31.490 31.823 0.254 0.000 0.658 94 V HN 0.492 nan 8.190 nan 0.000 0.452 95 E N -0.438 119.829 120.200 0.112 0.000 2.118 95 E HA -0.235 4.080 4.350 -0.058 0.000 0.195 95 E C 1.631 178.154 176.600 -0.128 0.000 0.992 95 E CA 1.134 57.537 56.400 0.006 0.000 0.804 95 E CB -0.055 29.645 29.700 -0.001 0.000 0.741 95 E HN 0.708 nan 8.360 nan 0.000 0.458 96 H N -1.463 117.630 119.070 0.039 0.000 2.567 96 H HA 0.179 4.700 4.556 -0.059 0.000 0.294 96 H C 0.753 176.101 175.328 0.033 0.000 1.050 96 H CA 0.582 56.648 56.048 0.031 0.000 1.168 96 H CB 0.856 30.632 29.762 0.024 0.000 1.422 96 H HN 0.401 nan 8.280 nan 0.000 0.562 97 G N 0.716 109.571 108.800 0.091 0.000 2.144 97 G HA2 -0.237 3.688 3.960 -0.058 0.000 0.218 97 G HA3 -0.237 3.688 3.960 -0.058 0.000 0.218 97 G C 0.442 175.383 174.900 0.069 0.000 0.988 97 G CA -0.020 45.121 45.100 0.068 0.000 0.659 97 G HN 0.613 nan 8.290 nan 0.000 0.522 98 A N 0.238 123.106 122.820 0.080 0.000 2.450 98 A HA 0.519 4.804 4.320 -0.058 0.000 0.255 98 A C 0.340 177.950 177.584 0.045 0.000 1.096 98 A CA 0.249 52.324 52.037 0.064 0.000 0.778 98 A CB 0.448 19.490 19.000 0.070 0.000 1.031 98 A HN 0.307 nan 8.150 nan 0.000 0.494 99 D N 2.095 122.514 120.400 0.031 0.000 2.348 99 D HA 0.218 4.823 4.640 -0.058 0.000 0.253 99 D C 1.021 177.315 176.300 -0.009 0.000 1.161 99 D CA 0.102 54.112 54.000 0.017 0.000 0.876 99 D CB 1.315 42.130 40.800 0.024 0.000 1.160 99 D HN 0.402 nan 8.370 nan 0.000 0.459 100 V N 1.501 121.407 119.914 -0.013 0.000 3.444 100 V HA 0.268 4.353 4.120 -0.058 0.000 0.308 100 V C 0.698 176.773 176.094 -0.031 0.000 1.371 100 V CA -0.150 62.125 62.300 -0.042 0.000 1.141 100 V CB -0.226 31.585 31.823 -0.019 0.000 1.037 100 V HN 0.359 nan 8.190 nan 0.000 0.433 101 N N 0.619 119.317 118.700 -0.004 0.000 2.214 101 N HA 0.247 4.952 4.740 -0.058 0.000 0.214 101 N C -0.022 175.520 175.510 0.054 0.000 1.132 101 N CA 0.215 53.279 53.050 0.023 0.000 0.856 101 N CB 1.605 40.103 38.487 0.019 0.000 1.020 101 N HN 0.428 nan 8.380 nan 0.000 0.509 102 V N 3.732 123.684 119.914 0.063 0.000 2.407 102 V HA 0.313 4.398 4.120 -0.058 0.000 0.278 102 V C -1.991 174.230 176.094 0.210 0.000 1.037 102 V CA -1.462 60.905 62.300 0.112 0.000 0.900 102 V CB 1.591 33.487 31.823 0.123 0.000 0.983 102 V HN 0.011 nan 8.190 nan 0.000 0.459 103 P HA 0.287 nan 4.420 nan 0.000 0.281 103 P C -0.945 176.400 177.300 0.075 0.000 1.249 103 P CA -0.381 62.812 63.100 0.155 0.000 0.810 103 P CB 1.137 32.877 31.700 0.066 0.000 1.008 104 D N 0.370 120.731 120.400 -0.065 0.000 2.440 104 D HA 0.132 4.737 4.640 -0.058 0.000 0.269 104 D C 1.652 177.876 176.300 -0.127 0.000 1.249 104 D CA -0.468 53.372 54.000 -0.266 0.000 1.055 104 D CB -0.767 39.726 40.800 -0.512 0.000 1.104 104 D HN 0.388 nan 8.370 nan 0.000 0.561 105 G N -2.005 106.722 108.800 -0.122 0.000 2.559 105 G HA2 -0.130 3.795 3.960 -0.058 0.000 0.216 105 G HA3 -0.130 3.795 3.960 -0.058 0.000 0.216 105 G C 1.237 176.095 174.900 -0.070 0.000 1.126 105 G CA 1.146 46.200 45.100 -0.076 0.000 0.778 105 G HN 0.692 nan 8.290 nan 0.000 0.543 106 T N -3.436 111.066 114.554 -0.085 0.000 3.107 106 T HA 0.385 4.700 4.350 -0.058 0.000 0.249 106 T C 1.834 176.476 174.700 -0.096 0.000 1.096 106 T CA 0.913 62.965 62.100 -0.080 0.000 1.012 106 T CB 0.169 68.990 68.868 -0.078 0.000 0.977 106 T HN 1.176 nan 8.240 nan 0.000 0.527 107 G N 0.983 109.727 108.800 -0.093 0.000 2.157 107 G HA2 -0.032 3.893 3.960 -0.058 0.000 0.248 107 G HA3 -0.032 3.893 3.960 -0.058 0.000 0.248 107 G C 0.222 175.019 174.900 -0.171 0.000 0.979 107 G CA -0.156 44.883 45.100 -0.103 0.000 0.650 107 G HN 1.214 nan 8.290 nan 0.000 0.529 108 A N 0.359 123.090 122.820 -0.149 0.000 2.328 108 A HA 0.774 5.059 4.320 -0.058 0.000 0.284 108 A C 0.711 178.384 177.584 0.148 0.000 1.160 108 A CA -0.305 51.651 52.037 -0.135 0.000 0.818 108 A CB 0.512 19.485 19.000 -0.044 0.000 1.087 108 A HN 0.686 nan 8.150 nan 0.000 0.504 109 L N 3.067 124.511 121.223 0.368 0.000 2.468 109 L HA 0.229 4.533 4.340 -0.058 0.000 0.254 109 L C -1.346 175.679 176.870 0.259 0.000 1.171 109 L CA -1.830 53.195 54.840 0.307 0.000 0.809 109 L CB 0.704 42.907 42.059 0.239 0.000 1.155 109 L HN 0.477 nan 8.230 nan 0.000 0.473 110 P HA -0.192 nan 4.420 nan 0.000 0.216 110 P C 1.624 178.966 177.300 0.069 0.000 1.150 110 P CA 1.346 64.467 63.100 0.035 0.000 0.843 110 P CB 0.233 31.869 31.700 -0.106 0.000 0.787 111 I N -1.766 118.826 120.570 0.037 0.000 2.315 111 I HA -0.282 3.853 4.170 -0.058 0.000 0.248 111 I C 1.964 178.077 176.117 -0.007 0.000 1.117 111 I CA 1.601 62.892 61.300 -0.014 0.000 1.404 111 I CB -0.197 37.747 38.000 -0.094 0.000 1.071 111 I HN 0.010 nan 8.210 nan 0.000 0.419 112 H N 0.464 119.551 119.070 0.028 0.000 2.353 112 H HA -0.149 4.389 4.556 -0.030 0.000 0.300 112 H C 2.153 177.500 175.328 0.032 0.000 1.090 112 H CA 1.995 58.059 56.048 0.026 0.000 1.327 112 H CB -0.231 29.549 29.762 0.030 0.000 1.383 112 H HN 0.280 nan 8.280 nan 0.000 0.508 113 L N -0.227 121.107 121.223 0.185 0.000 2.046 113 L HA -0.171 4.134 4.340 -0.058 0.000 0.208 113 L C 2.716 179.648 176.870 0.104 0.000 1.077 113 L CA 0.990 55.904 54.840 0.124 0.000 0.747 113 L CB -0.585 41.548 42.059 0.125 0.000 0.896 113 L HN 0.346 nan 8.230 nan 0.000 0.432 114 A N -0.402 122.483 122.820 0.108 0.000 1.969 114 A HA -0.099 4.186 4.320 -0.058 0.000 0.218 114 A C 2.357 179.972 177.584 0.050 0.000 1.169 114 A CA 1.366 53.482 52.037 0.132 0.000 0.635 114 A CB -0.651 18.421 19.000 0.119 0.000 0.810 114 A HN 0.187 nan 8.150 nan 0.000 0.445 115 V N -0.156 119.775 119.914 0.028 0.000 2.358 115 V HA -0.269 3.816 4.120 -0.058 0.000 0.246 115 V C 2.746 178.830 176.094 -0.016 0.000 1.047 115 V CA 2.346 64.645 62.300 -0.003 0.000 1.035 115 V CB -0.630 31.188 31.823 -0.008 0.000 0.658 115 V HN 0.735 nan 8.190 nan 0.000 0.452 116 Q N 0.302 120.106 119.800 0.007 0.000 2.084 116 Q HA -0.197 4.108 4.340 -0.058 0.000 0.202 116 Q C 1.990 177.955 176.000 -0.057 0.000 0.978 116 Q CA 1.765 57.564 55.803 -0.007 0.000 0.844 116 Q CB -0.172 28.578 28.738 0.021 0.000 0.898 116 Q HN 0.575 nan 8.270 nan 0.000 0.426 117 E N -1.250 118.893 120.200 -0.094 0.000 2.478 117 E HA 0.133 4.448 4.350 -0.058 0.000 0.194 117 E C 0.711 177.061 176.600 -0.416 0.000 1.045 117 E CA 0.707 56.969 56.400 -0.230 0.000 0.868 117 E CB 0.359 29.932 29.700 -0.212 0.000 0.885 117 E HN 0.509 nan 8.360 nan 0.000 0.505 118 G N 1.898 110.521 108.800 -0.294 0.000 2.137 118 G HA2 -0.268 3.657 3.960 -0.058 0.000 0.237 118 G HA3 -0.268 3.657 3.960 -0.058 0.000 0.237 118 G C -0.305 174.439 174.900 -0.259 0.000 1.002 118 G CA 0.024 44.980 45.100 -0.240 0.000 0.702 118 G HN 0.434 nan 8.290 nan 0.000 0.515 119 H N 0.594 119.646 119.070 -0.030 0.000 3.014 119 H HA 0.407 4.927 4.556 -0.060 0.000 0.266 119 H C 1.683 177.000 175.328 -0.019 0.000 1.455 119 H CA 0.524 56.549 56.048 -0.037 0.000 1.402 119 H CB 1.009 30.740 29.762 -0.052 0.000 1.626 119 H HN 0.229 nan 8.280 nan 0.000 0.520 120 T N 1.805 116.404 114.554 0.075 0.000 2.684 120 T HA -0.260 4.055 4.350 -0.058 0.000 0.267 120 T C 2.300 177.038 174.700 0.064 0.000 1.036 120 T CA 1.556 63.686 62.100 0.051 0.000 1.148 120 T CB -0.105 68.781 68.868 0.029 0.000 0.863 120 T HN 0.708 nan 8.240 nan 0.000 0.436 121 A N 0.277 123.135 122.820 0.065 0.000 1.933 121 A HA 0.036 4.321 4.320 -0.058 0.000 0.218 121 A C 2.580 180.217 177.584 0.088 0.000 1.175 121 A CA 1.710 53.785 52.037 0.063 0.000 0.628 121 A CB -0.869 18.151 19.000 0.034 0.000 0.814 121 A HN 0.460 nan 8.150 nan 0.000 0.444 122 V N -0.435 119.527 119.914 0.080 0.000 2.358 122 V HA -0.214 3.871 4.120 -0.058 0.000 0.246 122 V C 2.576 178.749 176.094 0.132 0.000 1.047 122 V CA 1.893 64.252 62.300 0.100 0.000 1.035 122 V CB -0.730 31.126 31.823 0.055 0.000 0.658 122 V HN 0.370 nan 8.190 nan 0.000 0.452 123 V N -0.313 119.655 119.914 0.089 0.000 2.287 123 V HA -0.292 3.793 4.120 -0.058 0.000 0.248 123 V C 2.688 178.803 176.094 0.034 0.000 1.053 123 V CA 2.459 64.787 62.300 0.045 0.000 1.027 123 V CB -0.801 31.037 31.823 0.026 0.000 0.646 123 V HN 0.623 nan 8.190 nan 0.000 0.447 124 S N -0.573 115.165 115.700 0.064 0.000 2.359 124 S HA -0.273 4.162 4.470 -0.058 0.000 0.223 124 S C 1.935 176.569 174.600 0.056 0.000 1.039 124 S CA 2.285 60.525 58.200 0.066 0.000 1.042 124 S CB -0.515 62.739 63.200 0.089 0.000 0.915 124 S HN 0.571 nan 8.310 nan 0.000 0.439 125 F N 1.777 121.714 119.950 -0.022 0.000 2.095 125 F HA -0.021 4.472 4.527 -0.057 0.000 0.298 125 F C 1.833 177.595 175.800 -0.064 0.000 1.104 125 F CA 1.701 59.683 58.000 -0.030 0.000 1.232 125 F CB -0.327 38.663 39.000 -0.016 0.000 0.987 125 F HN 0.208 nan 8.300 nan 0.000 0.475 126 L N -0.320 120.870 121.223 -0.054 0.000 2.395 126 L HA -0.013 4.292 4.340 -0.058 0.000 0.218 126 L C 2.627 179.332 176.870 -0.275 0.000 1.130 126 L CA 0.613 55.348 54.840 -0.175 0.000 0.826 126 L CB -0.937 41.122 42.059 0.000 0.000 0.941 126 L HN 0.262 nan 8.230 nan 0.000 0.451 127 A N 0.479 123.109 122.820 -0.316 0.000 1.933 127 A HA -0.004 4.281 4.320 -0.058 0.000 0.218 127 A C 1.572 178.720 177.584 -0.728 0.000 1.175 127 A CA 1.384 53.122 52.037 -0.498 0.000 0.628 127 A CB -0.366 18.316 19.000 -0.531 0.000 0.814 127 A HN 0.308 nan 8.150 nan 0.000 0.444 128 A N -0.754 121.665 122.820 -0.670 0.000 2.880 128 A HA 0.619 4.904 4.320 -0.058 0.000 0.328 128 A C 0.319 177.727 177.584 -0.293 0.000 1.440 128 A CA 0.086 51.875 52.037 -0.414 0.000 1.068 128 A CB -0.166 18.734 19.000 -0.167 0.000 1.163 128 A HN 0.478 nan 8.150 nan 0.000 0.510 129 E N -0.117 119.936 120.200 -0.245 0.000 1.237 129 E HA -0.012 4.303 4.350 -0.058 0.000 0.205 129 E C -0.134 176.384 176.600 -0.137 0.000 0.979 129 E CA 0.126 56.407 56.400 -0.198 0.000 0.945 129 E CB -0.100 29.433 29.700 -0.279 0.000 4.739 129 E HN 0.524 nan 8.360 nan 0.000 0.646 130 S N 1.479 117.087 115.700 -0.153 0.000 2.608 130 S HA 0.315 4.750 4.470 -0.058 0.000 0.291 130 S C -0.701 173.850 174.600 -0.081 0.000 1.146 130 S CA -0.699 57.438 58.200 -0.105 0.000 1.043 130 S CB 1.127 64.255 63.200 -0.119 0.000 1.037 130 S HN 0.056 nan 8.310 nan 0.000 0.520 131 D N 2.327 122.705 120.400 -0.036 0.000 2.402 131 D HA 0.141 4.746 4.640 -0.058 0.000 0.235 131 D C 0.729 177.005 176.300 -0.039 0.000 1.226 131 D CA 0.016 54.015 54.000 -0.001 0.000 0.918 131 D CB 0.396 41.224 40.800 0.048 0.000 1.043 131 D HN 0.386 nan 8.370 nan 0.000 0.506 132 L N 1.728 122.874 121.223 -0.127 0.000 2.622 132 L HA -0.060 4.245 4.340 -0.058 0.000 0.233 132 L C 1.554 178.267 176.870 -0.263 0.000 1.156 132 L CA 0.527 55.236 54.840 -0.220 0.000 0.866 132 L CB -0.192 41.715 42.059 -0.253 0.000 0.980 132 L HN 0.390 nan 8.230 nan 0.000 0.448 133 H N -0.459 118.615 119.070 0.008 0.000 2.551 133 H HA 0.198 4.752 4.556 -0.005 0.000 0.271 133 H C 0.540 175.899 175.328 0.050 0.000 0.984 133 H CA -0.120 55.942 56.048 0.024 0.000 1.164 133 H CB 0.386 30.160 29.762 0.020 0.000 1.437 133 H HN 0.137 nan 8.280 nan 0.000 0.550 134 R N 1.965 122.559 120.500 0.157 0.000 2.442 134 R HA 0.206 4.511 4.340 -0.058 0.000 0.291 134 R C 0.107 176.542 176.300 0.224 0.000 1.069 134 R CA -0.087 56.117 56.100 0.173 0.000 1.022 134 R CB 0.715 31.126 30.300 0.185 0.000 0.976 134 R HN 0.197 nan 8.270 nan 0.000 0.443 135 R N 1.281 121.866 120.500 0.141 0.000 2.532 135 R HA 0.154 4.459 4.340 -0.058 0.000 0.295 135 R C 0.109 176.394 176.300 -0.025 0.000 0.968 135 R CA -0.672 55.491 56.100 0.105 0.000 0.916 135 R CB 1.026 31.369 30.300 0.071 0.000 1.124 135 R HN 0.615 nan 8.270 nan 0.000 0.463 136 D N 1.663 121.976 120.400 -0.145 0.000 2.425 136 D HA 0.116 4.721 4.640 -0.058 0.000 0.274 136 D C 0.832 177.071 176.300 -0.102 0.000 1.242 136 D CA -0.331 53.530 54.000 -0.231 0.000 1.060 136 D CB 0.066 40.643 40.800 -0.372 0.000 1.112 136 D HN 0.375 nan 8.370 nan 0.000 0.561 137 A N -0.731 122.032 122.820 -0.095 0.000 1.972 137 A HA -0.168 4.117 4.320 -0.058 0.000 0.219 137 A C 2.052 179.614 177.584 -0.037 0.000 1.169 137 A CA 1.099 53.103 52.037 -0.054 0.000 0.635 137 A CB -0.574 18.395 19.000 -0.052 0.000 0.810 137 A HN 0.488 nan 8.150 nan 0.000 0.446 138 R N -1.199 119.279 120.500 -0.038 0.000 2.313 138 R HA 0.151 4.456 4.340 -0.058 0.000 0.199 138 R C 1.144 177.441 176.300 -0.005 0.000 0.958 138 R CA 0.562 56.651 56.100 -0.018 0.000 1.047 138 R CB -0.216 30.077 30.300 -0.013 0.000 0.955 138 R HN 0.713 nan 8.270 nan 0.000 0.481 139 G N 1.434 110.231 108.800 -0.005 0.000 2.147 139 G HA2 -0.258 3.666 3.960 -0.058 0.000 0.244 139 G HA3 -0.258 3.666 3.960 -0.058 0.000 0.244 139 G C -0.043 174.878 174.900 0.034 0.000 1.005 139 G CA -0.112 44.996 45.100 0.013 0.000 0.713 139 G HN 0.185 nan 8.290 nan 0.000 0.515 140 L N 1.282 122.531 121.223 0.043 0.000 2.325 140 L HA 0.672 4.977 4.340 -0.058 0.000 0.278 140 L C 1.222 178.202 176.870 0.182 0.000 1.023 140 L CA -0.517 54.375 54.840 0.086 0.000 0.811 140 L CB 1.733 43.841 42.059 0.082 0.000 1.249 140 L HN 0.323 nan 8.230 nan 0.000 0.431 141 T N -1.334 113.306 114.554 0.145 0.000 2.816 141 T HA 0.292 4.607 4.350 -0.058 0.000 0.282 141 T C -2.007 172.724 174.700 0.052 0.000 0.993 141 T CA -1.717 60.469 62.100 0.143 0.000 0.994 141 T CB 1.260 70.153 68.868 0.042 0.000 1.025 141 T HN 0.312 nan 8.240 nan 0.000 0.529 142 P HA -0.045 nan 4.420 nan 0.000 0.216 142 P C 1.680 178.923 177.300 -0.095 0.000 1.150 142 P CA 0.327 63.274 63.100 -0.255 0.000 0.837 142 P CB -0.070 31.384 31.700 -0.410 0.000 0.786 143 L N 0.218 121.394 121.223 -0.078 0.000 2.046 143 L HA -0.142 4.163 4.340 -0.058 0.000 0.208 143 L C 2.038 178.900 176.870 -0.013 0.000 1.077 143 L CA 1.941 56.756 54.840 -0.041 0.000 0.747 143 L CB -1.249 40.785 42.059 -0.042 0.000 0.896 143 L HN -0.077 nan 8.230 nan 0.000 0.432 144 E N -0.579 119.623 120.200 0.003 0.000 2.072 144 E HA -0.198 4.117 4.350 -0.058 0.000 0.191 144 E C 2.221 178.836 176.600 0.025 0.000 0.985 144 E CA 1.489 57.901 56.400 0.019 0.000 0.801 144 E CB -0.240 29.481 29.700 0.034 0.000 0.750 144 E HN 0.514 nan 8.360 nan 0.000 0.452 145 L N 0.948 122.196 121.223 0.040 0.000 2.012 145 L HA -0.087 4.218 4.340 -0.058 0.000 0.210 145 L C 1.536 178.416 176.870 0.017 0.000 1.073 145 L CA 0.439 55.305 54.840 0.043 0.000 0.748 145 L CB -0.925 41.179 42.059 0.076 0.000 0.891 145 L HN 0.023 nan 8.230 nan 0.000 0.431 146 A N -0.562 122.259 122.820 0.003 0.000 2.406 146 A HA 0.366 4.651 4.320 -0.058 0.000 0.243 146 A C 0.983 178.565 177.584 -0.003 0.000 1.082 146 A CA 0.021 52.055 52.037 -0.006 0.000 0.786 146 A CB 0.597 19.589 19.000 -0.014 0.000 1.029 146 A HN 0.441 nan 8.150 nan 0.000 0.495 147 L N -1.806 119.415 121.223 -0.003 0.000 3.475 147 L HA -0.332 3.973 4.340 -0.058 0.000 0.305 147 L C 2.244 179.114 176.870 0.001 0.000 3.965 147 L CA 1.524 56.364 54.840 -0.001 0.000 1.528 147 L CB -1.499 40.561 42.059 0.002 0.000 3.205 147 L HN 0.838 nan 8.230 nan 0.000 0.874 148 Q N 0.163 119.966 119.800 0.005 0.000 2.096 148 Q HA -0.169 4.136 4.340 -0.058 0.000 0.204 148 Q C 1.924 177.924 176.000 0.000 0.000 0.982 148 Q CA 2.239 58.044 55.803 0.005 0.000 0.850 148 Q CB 0.045 28.789 28.738 0.010 0.000 0.901 148 Q HN 0.479 nan 8.270 nan 0.000 0.422 149 R N -1.195 119.304 120.500 -0.002 0.000 2.276 149 R HA 0.030 4.335 4.340 -0.058 0.000 0.203 149 R C 1.186 177.481 176.300 -0.010 0.000 1.017 149 R CA 0.673 56.769 56.100 -0.007 0.000 1.010 149 R CB 0.209 30.502 30.300 -0.011 0.000 0.900 149 R HN 0.385 nan 8.270 nan 0.000 0.469 150 G N 0.828 109.623 108.800 -0.008 0.000 2.137 150 G HA2 -0.305 3.620 3.960 -0.058 0.000 0.237 150 G HA3 -0.305 3.620 3.960 -0.058 0.000 0.237 150 G C 0.196 175.090 174.900 -0.011 0.000 1.002 150 G CA 0.103 45.198 45.100 -0.008 0.000 0.702 150 G HN 0.470 nan 8.290 nan 0.000 0.515 151 A N 0.170 122.982 122.820 -0.013 0.000 3.004 151 A HA 0.595 4.880 4.320 -0.058 0.000 0.286 151 A C 1.626 179.203 177.584 -0.012 0.000 1.632 151 A CA 0.448 52.475 52.037 -0.016 0.000 1.339 151 A CB 0.114 19.102 19.000 -0.021 0.000 1.136 151 A HN 0.321 nan 8.150 nan 0.000 0.577 152 Q N 0.664 120.458 119.800 -0.010 0.000 2.170 152 Q HA -0.160 4.145 4.340 -0.058 0.000 0.203 152 Q C 0.776 176.773 176.000 -0.005 0.000 0.976 152 Q CA 1.642 57.441 55.803 -0.007 0.000 0.858 152 Q CB -0.081 28.654 28.738 -0.006 0.000 0.907 152 Q HN 0.755 nan 8.270 nan 0.000 0.433 153 D N 0.154 120.551 120.400 -0.005 0.000 2.178 153 D HA -0.085 4.520 4.640 -0.058 0.000 0.201 153 D C 2.018 178.319 176.300 0.002 0.000 0.980 153 D CA 0.667 54.667 54.000 -0.001 0.000 0.842 153 D CB -0.031 40.768 40.800 -0.001 0.000 0.948 153 D HN 0.250 nan 8.370 nan 0.000 0.472 154 L N 0.022 121.244 121.223 -0.003 0.000 2.179 154 L HA -0.068 4.237 4.340 -0.058 0.000 0.208 154 L C 2.470 179.340 176.870 -0.001 0.000 1.096 154 L CA 0.341 55.180 54.840 -0.001 0.000 0.779 154 L CB -0.366 41.687 42.059 -0.010 0.000 0.922 154 L HN -0.081 nan 8.230 nan 0.000 0.443 155 V N 0.100 120.011 119.914 -0.005 0.000 2.295 155 V HA -0.292 3.793 4.120 -0.058 0.000 0.246 155 V C 2.204 178.298 176.094 -0.001 0.000 1.049 155 V CA 1.962 64.259 62.300 -0.005 0.000 1.024 155 V CB -0.515 31.304 31.823 -0.006 0.000 0.648 155 V HN 0.421 nan 8.190 nan 0.000 0.447 156 D N 0.088 120.488 120.400 -0.001 0.000 2.116 156 D HA -0.186 4.419 4.640 -0.058 0.000 0.193 156 D C 2.051 178.353 176.300 0.004 0.000 0.998 156 D CA 1.656 55.655 54.000 -0.002 0.000 0.836 156 D CB -0.277 40.522 40.800 -0.002 0.000 0.951 156 D HN 0.417 nan 8.370 nan 0.000 0.449 157 I N 0.480 121.063 120.570 0.020 0.000 2.142 157 I HA -0.254 3.881 4.170 -0.058 0.000 0.240 157 I C 2.464 178.638 176.117 0.096 0.000 1.078 157 I CA 0.810 62.143 61.300 0.055 0.000 1.343 157 I CB -0.211 37.827 38.000 0.062 0.000 1.046 157 I HN -0.032 nan 8.210 nan 0.000 0.405 158 L N -0.102 121.157 121.223 0.060 0.000 2.131 158 L HA -0.228 4.077 4.340 -0.058 0.000 0.210 158 L C 2.562 179.455 176.870 0.039 0.000 1.092 158 L CA 1.249 56.124 54.840 0.059 0.000 0.759 158 L CB -0.621 41.435 42.059 -0.006 0.000 0.903 158 L HN 0.316 nan 8.230 nan 0.000 0.435 159 Q N -0.170 119.633 119.800 0.005 0.000 2.226 159 Q HA -0.142 4.163 4.340 -0.058 0.000 0.204 159 Q C 2.299 178.273 176.000 -0.043 0.000 0.975 159 Q CA 1.242 57.036 55.803 -0.015 0.000 0.866 159 Q CB -0.332 28.395 28.738 -0.019 0.000 0.915 159 Q HN 0.624 nan 8.270 nan 0.000 0.440 160 G N -0.255 108.496 108.800 -0.081 0.000 2.471 160 G HA2 -0.206 3.719 3.960 -0.058 0.000 0.219 160 G HA3 -0.206 3.719 3.960 -0.058 0.000 0.219 160 G C 1.008 175.701 174.900 -0.346 0.000 1.125 160 G CA 0.535 45.507 45.100 -0.213 0.000 0.775 160 G HN 0.398 nan 8.290 nan 0.000 0.548 161 H N -1.732 117.310 119.070 -0.047 0.000 2.622 161 H HA 0.357 4.863 4.556 -0.084 0.000 0.269 161 H C 0.436 175.726 175.328 -0.063 0.000 0.977 161 H CA 0.497 56.512 56.048 -0.056 0.000 1.179 161 H CB 0.699 30.419 29.762 -0.071 0.000 1.458 161 H HN 0.153 nan 8.280 nan 0.000 0.531 162 M N 0.000 119.610 119.600 0.017 0.000 2.572 162 M HA 0.000 4.445 4.480 -0.058 0.000 0.227 162 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 162 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 162 M HN 0.000 nan 8.290 nan 0.000 0.411