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 1nbw_1_B DATA FIRST_RESID 5 DATA SEQUENCE PPGVRLFYDP RGHHAGAINE LcWGLEEQGV PcQTITYDGG GDAAALGALA DATA SEQUENCE ARSSPLRVGI GLSASGEIAL THAQLPADAP LATGHVTDSD DQLRTLGANA DATA SEQUENCE GQLVKVLPLS ERN 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.309 177.300 0.016 0.000 1.155 5 P CA 0.000 63.109 63.100 0.014 0.000 0.800 5 P CB 0.000 31.709 31.700 0.015 0.000 0.726 6 P HA 0.457 nan 4.420 nan 0.000 0.269 6 P C 0.008 177.316 177.300 0.014 0.000 1.209 6 P CA 0.645 63.752 63.100 0.012 0.000 0.776 6 P CB 1.293 32.998 31.700 0.008 0.000 0.876 7 G N 0.155 108.964 108.800 0.014 0.000 2.495 7 G HA2 0.380 4.339 3.960 -0.000 0.000 0.294 7 G HA3 0.380 4.339 3.960 -0.000 0.000 0.294 7 G C -1.534 173.373 174.900 0.012 0.000 1.397 7 G CA -0.643 44.466 45.100 0.015 0.000 0.790 7 G HN 0.389 nan 8.290 nan 0.000 0.486 8 V N 0.554 120.476 119.914 0.012 0.000 2.583 8 V HA 0.482 4.602 4.120 -0.000 0.000 0.287 8 V C 0.501 176.614 176.094 0.033 0.000 1.051 8 V CA -0.218 62.085 62.300 0.006 0.000 1.010 8 V CB 1.178 33.003 31.823 0.004 0.000 0.988 8 V HN 0.640 nan 8.190 nan 0.000 0.478 9 R N 3.547 124.072 120.500 0.043 0.000 2.368 9 R HA 0.578 4.918 4.340 -0.000 0.000 0.302 9 R C -0.736 175.663 176.300 0.164 0.000 1.002 9 R CA -0.330 55.852 56.100 0.137 0.000 0.929 9 R CB 1.113 31.535 30.300 0.203 0.000 1.073 9 R HN 0.680 nan 8.270 nan 0.000 0.464 10 L N 4.724 126.092 121.223 0.241 0.000 2.366 10 L HA 0.483 4.822 4.340 -0.000 0.000 0.266 10 L C -1.268 175.847 176.870 0.408 0.000 1.010 10 L CA -0.654 54.325 54.840 0.232 0.000 0.879 10 L CB 0.317 42.436 42.059 0.099 0.000 1.228 10 L HN 0.471 nan 8.230 nan 0.000 0.439 11 F N 4.943 124.928 119.950 0.058 0.000 2.424 11 F HA 0.355 4.882 4.527 -0.000 0.000 0.356 11 F C 0.100 175.990 175.800 0.150 0.000 1.110 11 F CA -0.459 57.575 58.000 0.058 0.000 1.161 11 F CB 0.427 39.359 39.000 -0.113 0.000 1.115 11 F HN 0.337 nan 8.300 nan 0.000 0.507 12 Y N -0.022 120.333 120.300 0.092 0.000 2.536 12 Y HA 0.519 5.069 4.550 -0.000 0.000 0.347 12 Y C -0.799 175.143 175.900 0.070 0.000 1.000 12 Y CA -1.573 56.570 58.100 0.072 0.000 1.051 12 Y CB 1.129 39.604 38.460 0.025 0.000 1.259 12 Y HN 0.433 nan 8.280 nan 0.000 0.468 13 D N 4.906 125.361 120.400 0.093 0.000 2.339 13 D HA 0.172 4.812 4.640 -0.000 0.000 0.241 13 D C -1.631 174.633 176.300 -0.059 0.000 1.183 13 D CA -2.364 51.632 54.000 -0.008 0.000 0.859 13 D CB 1.678 42.520 40.800 0.070 0.000 1.067 13 D HN 0.488 nan 8.370 nan 0.000 0.484 14 P HA -0.159 nan 4.420 nan 0.000 0.219 14 P C 1.000 178.152 177.300 -0.247 0.000 1.146 14 P CA 0.758 63.743 63.100 -0.193 0.000 0.808 14 P CB 0.397 31.962 31.700 -0.225 0.000 0.779 15 R N -0.041 120.361 120.500 -0.163 0.000 2.193 15 R HA 0.039 4.379 4.340 -0.000 0.000 0.229 15 R C 1.645 177.825 176.300 -0.199 0.000 1.110 15 R CA 0.939 56.965 56.100 -0.124 0.000 0.988 15 R CB -0.759 29.527 30.300 -0.022 0.000 0.871 15 R HN 0.228 nan 8.270 nan 0.000 0.458 16 G N -0.540 108.132 108.800 -0.213 0.000 2.420 16 G HA2 0.233 4.193 3.960 -0.000 0.000 0.284 16 G HA3 0.233 4.193 3.960 -0.000 0.000 0.284 16 G C -1.170 173.360 174.900 -0.616 0.000 1.177 16 G CA -0.501 44.431 45.100 -0.280 0.000 0.841 16 G HN 0.287 nan 8.290 nan 0.000 0.527 17 H N 0.578 119.289 119.070 -0.599 0.000 2.418 17 H HA 0.305 4.861 4.556 -0.000 0.000 0.238 17 H C -0.490 174.565 175.328 -0.455 0.000 1.403 17 H CA -0.649 55.178 56.048 -0.368 0.000 1.419 17 H CB 0.361 30.005 29.762 -0.196 0.000 1.463 17 H HN 0.511 nan 8.280 nan 0.000 0.515 18 H N 1.338 120.416 119.070 0.013 0.000 2.500 18 H HA 0.314 4.870 4.556 -0.000 0.000 0.243 18 H C 1.195 176.462 175.328 -0.102 0.000 1.318 18 H CA 0.045 56.071 56.048 -0.036 0.000 1.077 18 H CB 0.397 30.122 29.762 -0.061 0.000 1.748 18 H HN 0.665 nan 8.280 nan 0.000 0.556 19 A N 1.010 123.809 122.820 -0.035 0.000 1.917 19 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 19 A C 2.613 180.122 177.584 -0.125 0.000 1.182 19 A CA 1.843 53.812 52.037 -0.114 0.000 0.633 19 A CB -0.937 18.013 19.000 -0.084 0.000 0.819 19 A HN 0.564 nan 8.150 nan 0.000 0.448 20 G N -0.520 108.248 108.800 -0.054 0.000 2.476 20 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.218 20 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.218 20 G C 1.777 176.624 174.900 -0.089 0.000 1.164 20 G CA 1.712 46.782 45.100 -0.050 0.000 0.768 20 G HN 0.910 nan 8.290 nan 0.000 0.560 21 A N 0.517 123.300 122.820 -0.062 0.000 1.933 21 A HA 0.078 4.398 4.320 -0.000 0.000 0.218 21 A C 2.414 179.911 177.584 -0.146 0.000 1.175 21 A CA 1.245 53.232 52.037 -0.085 0.000 0.628 21 A CB -0.313 18.633 19.000 -0.090 0.000 0.814 21 A HN 0.403 nan 8.150 nan 0.000 0.444 22 I N 0.050 120.505 120.570 -0.192 0.000 2.226 22 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 22 I C 2.088 177.976 176.117 -0.381 0.000 1.100 22 I CA 1.096 62.236 61.300 -0.266 0.000 1.374 22 I CB -0.504 37.292 38.000 -0.339 0.000 1.057 22 I HN 0.327 nan 8.210 nan 0.000 0.413 23 N N 0.807 119.197 118.700 -0.516 0.000 2.058 23 N HA -0.174 4.565 4.740 -0.000 0.000 0.191 23 N C 1.757 176.694 175.510 -0.955 0.000 1.037 23 N CA 1.238 53.649 53.050 -1.066 0.000 0.848 23 N CB -0.390 37.282 38.487 -1.359 0.000 1.021 23 N HN 0.300 nan 8.380 nan 0.000 0.422 24 E N 1.162 121.156 120.200 -0.344 0.000 2.058 24 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 24 E C 2.343 178.959 176.600 0.027 0.000 0.997 24 E CA 0.515 56.959 56.400 0.072 0.000 0.801 24 E CB -0.555 29.204 29.700 0.098 0.000 0.746 24 E HN 0.372 nan 8.360 nan 0.000 0.450 25 L N 0.092 121.271 121.223 -0.074 0.000 1.989 25 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 25 L C 2.806 179.649 176.870 -0.044 0.000 1.071 25 L CA 1.280 56.092 54.840 -0.046 0.000 0.749 25 L CB -0.537 41.480 42.059 -0.070 0.000 0.890 25 L HN 0.187 nan 8.230 nan 0.000 0.431 26 c N -1.295 117.219 118.600 -0.142 0.000 2.422 26 c HA -0.168 4.402 4.570 -0.000 0.000 0.279 26 c C 2.597 176.693 174.090 0.009 0.000 1.305 26 c CA 0.024 56.284 56.329 -0.116 0.000 1.757 26 c CB -0.977 41.398 42.510 -0.224 0.000 1.962 26 c HN 0.644 nan 8.230 nan 0.000 0.499 27 W N 0.762 122.056 121.300 -0.009 0.000 2.388 27 W HA 0.050 4.710 4.660 -0.000 0.000 0.294 27 W C 2.491 179.008 176.519 -0.003 0.000 1.212 27 W CA 1.287 58.629 57.345 -0.006 0.000 1.271 27 W CB -1.620 27.836 29.460 -0.007 0.000 1.126 27 W HN 0.440 nan 8.180 nan 0.000 0.535 28 G N 0.539 109.469 108.800 0.218 0.000 2.440 28 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 28 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 28 G C 1.675 176.630 174.900 0.092 0.000 1.154 28 G CA 0.860 46.036 45.100 0.126 0.000 0.767 28 G HN 0.183 nan 8.290 nan 0.000 0.552 29 L N -0.162 121.108 121.223 0.078 0.000 2.093 29 L HA -0.006 4.333 4.340 -0.000 0.000 0.208 29 L C 2.783 179.694 176.870 0.068 0.000 1.085 29 L CA 1.235 56.109 54.840 0.057 0.000 0.755 29 L CB -0.274 41.807 42.059 0.038 0.000 0.904 29 L HN 0.313 nan 8.230 nan 0.000 0.435 30 E N 0.080 120.341 120.200 0.102 0.000 2.051 30 E HA -0.302 4.048 4.350 -0.000 0.000 0.192 30 E C 2.004 178.650 176.600 0.076 0.000 0.991 30 E CA 1.382 57.845 56.400 0.104 0.000 0.799 30 E CB 0.126 29.930 29.700 0.173 0.000 0.748 30 E HN 0.295 nan 8.360 nan 0.000 0.449 31 E N 0.274 120.520 120.200 0.077 0.000 2.209 31 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 31 E C 1.642 178.263 176.600 0.035 0.000 0.993 31 E CA 1.127 57.554 56.400 0.044 0.000 0.819 31 E CB 0.083 29.806 29.700 0.039 0.000 0.745 31 E HN 0.184 nan 8.360 nan 0.000 0.477 32 Q N -1.100 118.724 119.800 0.040 0.000 2.403 32 Q HA 0.168 4.508 4.340 -0.000 0.000 0.203 32 Q C 1.114 177.131 176.000 0.029 0.000 0.932 32 Q CA 0.758 56.580 55.803 0.031 0.000 0.945 32 Q CB 0.695 29.452 28.738 0.032 0.000 1.045 32 Q HN 0.408 nan 8.270 nan 0.000 0.511 33 G N 0.318 109.137 108.800 0.033 0.000 2.148 33 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.254 33 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.254 33 G C 0.040 174.957 174.900 0.029 0.000 0.981 33 G CA 0.340 45.458 45.100 0.029 0.000 0.670 33 G HN 0.219 nan 8.290 nan 0.000 0.528 34 V N 1.159 121.092 119.914 0.032 0.000 2.459 34 V HA 0.515 4.635 4.120 -0.000 0.000 0.295 34 V C -1.583 174.529 176.094 0.030 0.000 1.029 34 V CA -1.812 60.505 62.300 0.028 0.000 0.874 34 V CB 1.886 33.724 31.823 0.025 0.000 0.985 34 V HN 0.087 nan 8.190 nan 0.000 0.438 35 P HA 0.119 nan 4.420 nan 0.000 0.268 35 P C -0.743 176.570 177.300 0.022 0.000 1.208 35 P CA -0.141 62.974 63.100 0.026 0.000 0.777 35 P CB 0.411 32.124 31.700 0.023 0.000 0.875 36 c N 2.944 121.555 118.600 0.018 0.000 2.547 36 c HA 0.325 4.895 4.570 -0.000 0.000 0.327 36 c C -0.990 173.105 174.090 0.008 0.000 1.076 36 c CA -0.214 56.120 56.329 0.009 0.000 1.390 36 c CB -0.633 41.871 42.510 -0.009 0.000 1.918 36 c HN 0.525 nan 8.230 nan 0.000 0.438 37 Q N 3.701 123.517 119.800 0.028 0.000 2.372 37 Q HA 0.413 4.753 4.340 -0.000 0.000 0.259 37 Q C 0.315 176.350 176.000 0.057 0.000 0.993 37 Q CA -0.057 55.767 55.803 0.035 0.000 0.854 37 Q CB 1.553 30.318 28.738 0.045 0.000 1.231 37 Q HN 0.815 nan 8.270 nan 0.000 0.462 38 T N 0.158 114.734 114.554 0.036 0.000 2.869 38 T HA 0.580 4.930 4.350 -0.000 0.000 0.295 38 T C 0.067 174.841 174.700 0.123 0.000 0.987 38 T CA -0.443 61.707 62.100 0.083 0.000 1.109 38 T CB 0.437 69.294 68.868 -0.018 0.000 0.932 38 T HN 0.449 nan 8.240 nan 0.000 0.518 39 I N 2.383 123.025 120.570 0.120 0.000 2.478 39 I HA 0.227 4.397 4.170 -0.000 0.000 0.287 39 I C 0.575 176.508 176.117 -0.306 0.000 1.042 39 I CA -0.855 60.362 61.300 -0.139 0.000 1.067 39 I CB 2.257 39.983 38.000 -0.457 0.000 1.233 39 I HN 0.707 nan 8.210 nan 0.000 0.431 40 T N 5.480 119.817 114.554 -0.361 0.000 2.870 40 T HA 0.125 4.475 4.350 -0.000 0.000 0.300 40 T C -0.920 173.505 174.700 -0.457 0.000 0.989 40 T CA 0.521 62.197 62.100 -0.708 0.000 1.139 40 T CB 0.009 68.592 68.868 -0.475 0.000 0.920 40 T HN 0.378 nan 8.240 nan 0.000 0.537 41 Y N 5.077 125.034 120.300 -0.572 0.000 2.805 41 Y HA 0.300 4.850 4.550 -0.000 0.000 0.339 41 Y C -0.176 175.585 175.900 -0.231 0.000 1.012 41 Y CA -1.567 56.324 58.100 -0.349 0.000 1.262 41 Y CB 0.418 38.741 38.460 -0.227 0.000 1.100 41 Y HN 0.584 nan 8.280 nan 0.000 0.559 42 D N 3.265 123.406 120.400 -0.432 0.000 2.367 42 D HA 0.364 5.004 4.640 -0.000 0.000 0.255 42 D C 0.912 176.930 176.300 -0.471 0.000 1.300 42 D CA 1.481 55.269 54.000 -0.354 0.000 0.959 42 D CB 0.360 41.004 40.800 -0.260 0.000 1.064 42 D HN 0.905 nan 8.370 nan 0.000 0.509 43 G N 2.175 110.751 108.800 -0.372 0.000 3.743 43 G HA2 0.038 3.998 3.960 -0.000 0.000 0.220 43 G HA3 0.038 3.998 3.960 -0.000 0.000 0.220 43 G C 0.741 175.605 174.900 -0.061 0.000 0.914 43 G CA 0.168 45.086 45.100 -0.304 0.000 0.851 43 G HN 0.798 nan 8.290 nan 0.000 0.573 44 G N 0.438 109.281 108.800 0.071 0.000 3.031 44 G HA2 0.383 4.343 3.960 -0.000 0.000 0.242 44 G HA3 0.383 4.343 3.960 -0.000 0.000 0.242 44 G C 0.763 175.765 174.900 0.170 0.000 0.566 44 G CA 0.773 46.013 45.100 0.233 0.000 1.127 44 G HN 1.467 nan 8.290 nan 0.000 0.280 45 G N 1.198 110.097 108.800 0.166 0.000 3.183 45 G HA2 0.672 4.632 3.960 -0.000 0.000 0.247 45 G HA3 0.672 4.632 3.960 -0.000 0.000 0.247 45 G C -0.293 174.656 174.900 0.082 0.000 1.211 45 G CA 0.208 45.372 45.100 0.106 0.000 0.835 45 G HN 0.935 nan 8.290 nan 0.000 0.604 46 D N -0.028 120.407 120.400 0.058 0.000 2.377 46 D HA 0.393 5.033 4.640 -0.000 0.000 0.245 46 D C 1.589 177.914 176.300 0.041 0.000 1.196 46 D CA 0.192 54.222 54.000 0.049 0.000 0.962 46 D CB 1.424 42.247 40.800 0.038 0.000 1.127 46 D HN 0.463 nan 8.370 nan 0.000 0.471 47 A N 1.124 123.967 122.820 0.038 0.000 1.903 47 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 47 A C 2.246 179.832 177.584 0.002 0.000 1.191 47 A CA 3.137 55.190 52.037 0.027 0.000 0.638 47 A CB -1.297 17.718 19.000 0.024 0.000 0.823 47 A HN 0.772 nan 8.150 nan 0.000 0.451 48 A N -0.421 122.399 122.820 -0.000 0.000 1.940 48 A HA 0.090 4.410 4.320 -0.000 0.000 0.219 48 A C 2.512 180.072 177.584 -0.040 0.000 1.176 48 A CA 2.402 54.429 52.037 -0.018 0.000 0.631 48 A CB -1.023 17.972 19.000 -0.008 0.000 0.814 48 A HN 1.164 nan 8.150 nan 0.000 0.446 49 A N -0.251 122.552 122.820 -0.029 0.000 1.873 49 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 49 A C 2.172 179.688 177.584 -0.114 0.000 1.186 49 A CA 1.452 53.459 52.037 -0.049 0.000 0.616 49 A CB -0.633 18.364 19.000 -0.005 0.000 0.823 49 A HN 0.474 nan 8.150 nan 0.000 0.442 50 L N -0.585 120.586 121.223 -0.086 0.000 2.046 50 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 50 L C 2.860 179.604 176.870 -0.210 0.000 1.077 50 L CA 1.166 55.930 54.840 -0.127 0.000 0.747 50 L CB -0.999 41.071 42.059 0.019 0.000 0.896 50 L HN 0.491 nan 8.230 nan 0.000 0.432 51 G N -0.237 108.484 108.800 -0.133 0.000 2.459 51 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 51 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 51 G C 1.790 176.554 174.900 -0.226 0.000 1.183 51 G CA 0.908 45.917 45.100 -0.151 0.000 0.776 51 G HN 0.467 nan 8.290 nan 0.000 0.552 52 A N 0.484 123.192 122.820 -0.188 0.000 1.908 52 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 52 A C 2.478 179.891 177.584 -0.286 0.000 1.181 52 A CA 1.488 53.414 52.037 -0.185 0.000 0.627 52 A CB -0.432 18.495 19.000 -0.122 0.000 0.818 52 A HN 0.373 nan 8.150 nan 0.000 0.445 53 L N -0.984 120.001 121.223 -0.396 0.000 2.027 53 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 53 L C 3.142 179.436 176.870 -0.961 0.000 1.074 53 L CA 1.037 55.540 54.840 -0.563 0.000 0.745 53 L CB -0.618 41.079 42.059 -0.603 0.000 0.898 53 L HN 0.439 nan 8.230 nan 0.000 0.433 54 A N 0.167 122.215 122.820 -1.286 0.000 1.883 54 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 54 A C 2.529 179.784 177.584 -0.549 0.000 1.186 54 A CA 1.958 53.221 52.037 -1.291 0.000 0.624 54 A CB -0.823 17.770 19.000 -0.679 0.000 0.822 54 A HN 0.412 nan 8.150 nan 0.000 0.444 55 A N -0.272 122.318 122.820 -0.384 0.000 1.902 55 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 55 A C 2.205 179.645 177.584 -0.240 0.000 1.181 55 A CA 1.602 53.478 52.037 -0.267 0.000 0.623 55 A CB -0.436 18.427 19.000 -0.229 0.000 0.818 55 A HN 0.563 nan 8.150 nan 0.000 0.443 56 R N -0.628 119.728 120.500 -0.240 0.000 2.235 56 R HA -0.007 4.333 4.340 -0.000 0.000 0.213 56 R C 2.307 178.527 176.300 -0.133 0.000 1.059 56 R CA 1.051 57.051 56.100 -0.165 0.000 0.997 56 R CB -0.183 30.032 30.300 -0.142 0.000 0.884 56 R HN 0.551 nan 8.270 nan 0.000 0.462 57 S N 0.045 115.640 115.700 -0.176 0.000 2.458 57 S HA 0.015 4.485 4.470 -0.000 0.000 0.223 57 S C 0.940 175.527 174.600 -0.023 0.000 1.019 57 S CA -0.072 58.095 58.200 -0.055 0.000 0.937 57 S CB 0.123 63.339 63.200 0.028 0.000 0.788 57 S HN 0.183 nan 8.310 nan 0.000 0.511 58 S N 2.361 118.017 115.700 -0.074 0.000 2.548 58 S HA 0.313 4.783 4.470 -0.000 0.000 0.277 58 S C -1.399 173.169 174.600 -0.053 0.000 1.315 58 S CA -1.329 56.842 58.200 -0.048 0.000 1.050 58 S CB 1.179 64.332 63.200 -0.078 0.000 0.918 58 S HN 0.350 nan 8.310 nan 0.000 0.497 59 P HA 0.026 nan 4.420 nan 0.000 0.229 59 P C 0.973 178.252 177.300 -0.035 0.000 1.160 59 P CA 0.660 63.746 63.100 -0.024 0.000 0.777 59 P CB 0.063 31.759 31.700 -0.006 0.000 0.814 60 L N -0.786 120.409 121.223 -0.046 0.000 2.591 60 L HA 0.194 4.534 4.340 -0.000 0.000 0.228 60 L C 0.872 177.671 176.870 -0.118 0.000 1.133 60 L CA -0.031 54.779 54.840 -0.051 0.000 0.880 60 L CB -0.410 41.629 42.059 -0.033 0.000 1.033 60 L HN -0.112 nan 8.230 nan 0.000 0.450 61 R N -1.181 119.219 120.500 -0.167 0.000 3.951 61 R HA -0.131 4.209 4.340 -0.000 0.000 0.352 61 R C -0.517 175.502 176.300 -0.468 0.000 1.178 61 R CA 0.403 56.310 56.100 -0.321 0.000 0.949 61 R CB -2.615 27.457 30.300 -0.379 0.000 1.452 61 R HN 0.203 nan 8.270 nan 0.000 0.540 62 V N -0.379 119.377 119.914 -0.263 0.000 2.540 62 V HA 0.867 4.987 4.120 -0.000 0.000 0.302 62 V C 0.764 176.779 176.094 -0.131 0.000 1.035 62 V CA -0.077 62.109 62.300 -0.191 0.000 0.873 62 V CB 2.168 33.939 31.823 -0.087 0.000 0.992 62 V HN 0.355 nan 8.190 nan 0.000 0.428 63 G N 3.600 112.326 108.800 -0.123 0.000 2.690 63 G HA2 0.810 4.770 3.960 -0.000 0.000 0.291 63 G HA3 0.810 4.770 3.960 -0.000 0.000 0.291 63 G C -1.653 173.202 174.900 -0.075 0.000 1.403 63 G CA -0.607 44.425 45.100 -0.115 0.000 0.864 63 G HN 0.568 nan 8.290 nan 0.000 0.480 64 I N 0.332 120.880 120.570 -0.038 0.000 2.509 64 I HA 0.599 4.769 4.170 -0.000 0.000 0.293 64 I C 0.375 176.505 176.117 0.021 0.000 1.020 64 I CA -0.905 60.390 61.300 -0.008 0.000 1.088 64 I CB 2.597 40.603 38.000 0.010 0.000 1.267 64 I HN 0.618 nan 8.210 nan 0.000 0.430 65 G N 6.296 115.103 108.800 0.013 0.000 2.478 65 G HA2 0.664 4.624 3.960 -0.000 0.000 0.317 65 G HA3 0.664 4.624 3.960 -0.000 0.000 0.317 65 G C -1.328 173.608 174.900 0.060 0.000 1.259 65 G CA -0.411 44.717 45.100 0.047 0.000 0.933 65 G HN 0.483 nan 8.290 nan 0.000 0.478 66 L N 3.142 124.434 121.223 0.115 0.000 2.342 66 L HA 0.442 4.782 4.340 -0.000 0.000 0.276 66 L C 0.683 177.636 176.870 0.139 0.000 0.997 66 L CA -0.686 54.214 54.840 0.100 0.000 0.838 66 L CB 1.555 43.688 42.059 0.125 0.000 1.224 66 L HN 0.686 nan 8.230 nan 0.000 0.416 67 S N 2.684 118.439 115.700 0.091 0.000 2.632 67 S HA 0.409 4.879 4.470 -0.000 0.000 0.267 67 S C 1.207 175.902 174.600 0.159 0.000 1.276 67 S CA -0.060 58.206 58.200 0.111 0.000 0.998 67 S CB 1.809 65.058 63.200 0.082 0.000 0.953 67 S HN 0.697 nan 8.310 nan 0.000 0.547 68 A N 1.789 124.698 122.820 0.150 0.000 1.940 68 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 68 A C 2.345 180.083 177.584 0.256 0.000 1.176 68 A CA 2.013 54.153 52.037 0.172 0.000 0.631 68 A CB -1.680 17.379 19.000 0.098 0.000 0.814 68 A HN 1.360 nan 8.150 nan 0.000 0.446 69 S N -1.844 113.960 115.700 0.173 0.000 2.507 69 S HA 0.292 4.761 4.470 -0.000 0.000 0.235 69 S C 1.466 176.139 174.600 0.121 0.000 0.988 69 S CA 1.201 59.499 58.200 0.163 0.000 0.944 69 S CB -0.456 62.820 63.200 0.126 0.000 0.762 69 S HN 1.990 nan 8.310 nan 0.000 0.526 70 G N 0.429 109.218 108.800 -0.018 0.000 2.144 70 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 70 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 70 G C -0.346 174.231 174.900 -0.539 0.000 0.988 70 G CA -0.118 44.653 45.100 -0.549 0.000 0.659 70 G HN 0.572 nan 8.290 nan 0.000 0.522 71 E N -0.128 119.989 120.200 -0.138 0.000 2.283 71 E HA 0.581 4.931 4.350 -0.000 0.000 0.278 71 E C 0.183 176.750 176.600 -0.054 0.000 1.027 71 E CA -0.367 56.025 56.400 -0.014 0.000 0.843 71 E CB 1.338 31.094 29.700 0.093 0.000 1.062 71 E HN 0.403 nan 8.360 nan 0.000 0.401 72 I N 1.672 122.218 120.570 -0.041 0.000 2.441 72 I HA 0.505 4.675 4.170 -0.000 0.000 0.295 72 I C -0.400 175.715 176.117 -0.003 0.000 0.994 72 I CA -0.711 60.570 61.300 -0.032 0.000 1.144 72 I CB 1.858 39.828 38.000 -0.051 0.000 1.314 72 I HN 0.435 nan 8.210 nan 0.000 0.445 73 A N 6.278 129.097 122.820 -0.002 0.000 2.374 73 A HA 0.796 5.116 4.320 -0.000 0.000 0.305 73 A C -1.463 176.115 177.584 -0.011 0.000 1.053 73 A CA -0.466 51.569 52.037 -0.003 0.000 0.726 73 A CB 1.593 20.590 19.000 -0.006 0.000 1.229 73 A HN 0.605 nan 8.150 nan 0.000 0.431 74 L N 2.230 123.448 121.223 -0.007 0.000 2.333 74 L HA 0.894 5.234 4.340 -0.000 0.000 0.280 74 L C -0.102 176.764 176.870 -0.005 0.000 1.004 74 L CA 0.446 55.281 54.840 -0.008 0.000 0.820 74 L CB 1.834 43.894 42.059 0.002 0.000 1.247 74 L HN 0.837 nan 8.230 nan 0.000 0.416 75 T N 2.204 116.749 114.554 -0.015 0.000 2.681 75 T HA 0.475 4.825 4.350 -0.000 0.000 0.296 75 T C -1.788 172.926 174.700 0.023 0.000 1.157 75 T CA -0.436 61.668 62.100 0.006 0.000 1.025 75 T CB 0.907 69.767 68.868 -0.013 0.000 1.441 75 T HN 0.818 nan 8.240 nan 0.000 0.504 76 H N -0.332 118.710 119.070 -0.046 0.000 2.637 76 H HA 0.708 5.264 4.556 -0.000 0.000 0.363 76 H C 0.982 176.279 175.328 -0.052 0.000 1.131 76 H CA 0.028 56.050 56.048 -0.045 0.000 1.183 76 H CB 1.782 31.526 29.762 -0.031 0.000 1.637 76 H HN 0.707 nan 8.280 nan 0.000 0.531 77 A N 2.942 125.631 122.820 -0.218 0.000 1.927 77 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 77 A C 1.736 179.366 177.584 0.077 0.000 1.185 77 A CA 1.980 53.967 52.037 -0.084 0.000 0.639 77 A CB -0.533 18.375 19.000 -0.153 0.000 0.820 77 A HN 0.923 nan 8.150 nan 0.000 0.451 78 Q N -0.777 119.206 119.800 0.305 0.000 2.541 78 Q HA 0.135 4.475 4.340 -0.000 0.000 0.215 78 Q C -0.104 175.945 176.000 0.082 0.000 0.977 78 Q CA 0.064 55.973 55.803 0.177 0.000 0.934 78 Q CB -0.249 28.583 28.738 0.157 0.000 0.988 78 Q HN 0.616 nan 8.270 nan 0.000 0.521 79 L N 1.791 123.066 121.223 0.087 0.000 2.375 79 L HA 0.372 4.712 4.340 -0.000 0.000 0.268 79 L C -2.012 174.866 176.870 0.014 0.000 1.058 79 L CA -2.491 52.369 54.840 0.033 0.000 0.803 79 L CB 0.609 42.689 42.059 0.035 0.000 1.212 79 L HN -0.079 nan 8.230 nan 0.000 0.451 80 P HA -0.013 nan 4.420 nan 0.000 0.267 80 P C 0.146 177.441 177.300 -0.009 0.000 1.205 80 P CA -0.107 62.991 63.100 -0.004 0.000 0.765 80 P CB 1.021 32.719 31.700 -0.004 0.000 0.828 81 A N 3.664 126.474 122.820 -0.017 0.000 2.194 81 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 81 A C 1.383 178.955 177.584 -0.020 0.000 1.162 81 A CA 1.757 53.778 52.037 -0.027 0.000 0.674 81 A CB -0.805 18.176 19.000 -0.032 0.000 0.789 81 A HN 0.689 nan 8.150 nan 0.000 0.470 82 D N -1.792 118.601 120.400 -0.011 0.000 2.395 82 D HA 0.356 4.996 4.640 -0.000 0.000 0.213 82 D C 0.419 176.716 176.300 -0.004 0.000 1.110 82 D CA 0.708 54.704 54.000 -0.007 0.000 0.835 82 D CB 0.187 40.984 40.800 -0.003 0.000 0.965 82 D HN 0.299 nan 8.370 nan 0.000 0.505 83 A N 2.383 125.200 122.820 -0.005 0.000 3.204 83 A HA 0.397 4.717 4.320 -0.000 0.000 0.327 83 A C -2.525 175.058 177.584 -0.002 0.000 0.998 83 A CA -1.086 50.949 52.037 -0.003 0.000 0.891 83 A CB 0.426 19.425 19.000 -0.003 0.000 1.061 83 A HN -0.022 nan 8.150 nan 0.000 0.478 84 P HA -0.005 nan 4.420 nan 0.000 0.266 84 P C 1.041 178.343 177.300 0.004 0.000 1.195 84 P CA -0.182 62.917 63.100 -0.001 0.000 0.768 84 P CB 1.163 32.861 31.700 -0.004 0.000 0.838 85 L N 1.715 122.944 121.223 0.009 0.000 2.046 85 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 85 L C 0.838 177.712 176.870 0.008 0.000 1.077 85 L CA 1.599 56.445 54.840 0.010 0.000 0.747 85 L CB -0.252 41.819 42.059 0.020 0.000 0.896 85 L HN 0.521 nan 8.230 nan 0.000 0.432 86 A N -1.436 121.389 122.820 0.008 0.000 2.549 86 A HA 0.618 4.938 4.320 -0.000 0.000 0.297 86 A C -0.596 176.993 177.584 0.009 0.000 1.061 86 A CA 0.004 52.047 52.037 0.009 0.000 0.690 86 A CB 1.399 20.406 19.000 0.010 0.000 1.287 86 A HN 0.196 nan 8.150 nan 0.000 0.402 87 T N -1.211 113.350 114.554 0.012 0.000 2.906 87 T HA 0.927 5.277 4.350 -0.000 0.000 0.295 87 T C 0.048 174.763 174.700 0.024 0.000 1.075 87 T CA -0.150 61.960 62.100 0.017 0.000 1.005 87 T CB 1.863 70.743 68.868 0.021 0.000 1.136 87 T HN 2.105 nan 8.240 nan 0.000 0.498 88 G N -0.191 108.629 108.800 0.032 0.000 2.682 88 G HA2 0.596 4.556 3.960 -0.000 0.000 0.303 88 G HA3 0.596 4.556 3.960 -0.000 0.000 0.303 88 G C -2.028 172.924 174.900 0.087 0.000 1.341 88 G CA -0.695 44.433 45.100 0.047 0.000 0.784 88 G HN 1.035 nan 8.290 nan 0.000 0.497 89 H N -0.955 118.094 119.070 -0.034 0.000 2.996 89 H HA 0.290 4.846 4.556 -0.000 0.000 0.368 89 H C 0.582 175.866 175.328 -0.072 0.000 1.185 89 H CA -0.469 55.545 56.048 -0.056 0.000 1.160 89 H CB 2.509 32.246 29.762 -0.042 0.000 1.820 89 H HN 0.202 nan 8.280 nan 0.000 0.547 90 V N 2.597 122.120 119.914 -0.651 0.000 2.867 90 V HA -0.203 3.917 4.120 -0.000 0.000 0.260 90 V C 2.264 178.295 176.094 -0.105 0.000 1.099 90 V CA 2.329 64.403 62.300 -0.377 0.000 1.122 90 V CB -0.923 30.553 31.823 -0.579 0.000 0.708 90 V HN 0.857 nan 8.190 nan 0.000 0.490 91 T N -3.456 111.175 114.554 0.128 0.000 3.148 91 T HA 0.004 4.354 4.350 -0.000 0.000 0.253 91 T C 0.570 175.340 174.700 0.117 0.000 1.134 91 T CA -0.076 62.139 62.100 0.191 0.000 1.051 91 T CB -0.348 68.689 68.868 0.281 0.000 0.959 91 T HN 0.383 nan 8.240 nan 0.000 0.525 92 D N 3.027 123.485 120.400 0.096 0.000 2.363 92 D HA 0.204 4.844 4.640 -0.000 0.000 0.240 92 D C 0.789 177.116 176.300 0.044 0.000 1.236 92 D CA 0.196 54.233 54.000 0.061 0.000 0.927 92 D CB 1.009 41.838 40.800 0.048 0.000 1.150 92 D HN 0.529 nan 8.370 nan 0.000 0.458 93 S N 0.126 115.849 115.700 0.039 0.000 2.600 93 S HA 0.029 4.499 4.470 -0.000 0.000 0.265 93 S C 0.800 175.425 174.600 0.042 0.000 1.325 93 S CA -0.570 57.653 58.200 0.038 0.000 1.002 93 S CB 0.995 64.215 63.200 0.033 0.000 0.921 93 S HN 0.253 nan 8.310 nan 0.000 0.554 94 D N 1.108 121.538 120.400 0.050 0.000 2.104 94 D HA -0.113 4.527 4.640 -0.000 0.000 0.194 94 D C 1.333 177.674 176.300 0.068 0.000 0.994 94 D CA 1.594 55.636 54.000 0.069 0.000 0.830 94 D CB -0.493 40.358 40.800 0.085 0.000 0.959 94 D HN 0.650 nan 8.370 nan 0.000 0.452 95 D N 0.514 120.946 120.400 0.052 0.000 2.117 95 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 95 D C 2.139 178.464 176.300 0.042 0.000 0.987 95 D CA 0.783 54.810 54.000 0.045 0.000 0.829 95 D CB -0.287 40.532 40.800 0.032 0.000 0.961 95 D HN 0.336 nan 8.370 nan 0.000 0.460 96 Q N -0.297 119.524 119.800 0.036 0.000 2.167 96 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 96 Q C 2.346 178.365 176.000 0.031 0.000 0.970 96 Q CA 0.607 56.428 55.803 0.031 0.000 0.855 96 Q CB 0.026 28.781 28.738 0.029 0.000 0.911 96 Q HN 0.333 nan 8.270 nan 0.000 0.438 97 L N -0.178 121.066 121.223 0.034 0.000 2.109 97 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 97 L C 2.488 179.383 176.870 0.042 0.000 1.086 97 L CA 0.746 55.602 54.840 0.026 0.000 0.760 97 L CB -0.260 41.809 42.059 0.017 0.000 0.910 97 L HN 0.108 nan 8.230 nan 0.000 0.437 98 R N 0.326 120.867 120.500 0.067 0.000 2.081 98 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 98 R C 2.207 178.543 176.300 0.061 0.000 1.131 98 R CA 2.026 58.179 56.100 0.089 0.000 0.960 98 R CB -0.733 29.629 30.300 0.104 0.000 0.856 98 R HN 0.157 nan 8.270 nan 0.000 0.436 99 T N 1.130 115.711 114.554 0.045 0.000 2.788 99 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 99 T C 1.468 176.185 174.700 0.029 0.000 1.044 99 T CA 1.198 63.319 62.100 0.034 0.000 1.139 99 T CB -0.250 68.634 68.868 0.027 0.000 0.867 99 T HN 0.095 nan 8.240 nan 0.000 0.454 100 L N 1.416 122.655 121.223 0.026 0.000 2.083 100 L HA 0.133 4.473 4.340 -0.000 0.000 0.209 100 L C 2.523 179.405 176.870 0.019 0.000 1.083 100 L CA 1.701 56.552 54.840 0.019 0.000 0.752 100 L CB -1.157 40.910 42.059 0.012 0.000 0.899 100 L HN 0.295 nan 8.230 nan 0.000 0.433 101 G N -1.413 107.402 108.800 0.025 0.000 2.408 101 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 101 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 101 G C 1.615 176.535 174.900 0.033 0.000 1.150 101 G CA 0.659 45.775 45.100 0.026 0.000 0.776 101 G HN 0.579 nan 8.290 nan 0.000 0.542 102 A N 1.366 124.210 122.820 0.039 0.000 1.933 102 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 102 A C 2.270 179.871 177.584 0.028 0.000 1.175 102 A CA 1.911 53.970 52.037 0.036 0.000 0.628 102 A CB -0.446 18.574 19.000 0.035 0.000 0.814 102 A HN 0.337 nan 8.150 nan 0.000 0.444 103 N N 0.549 119.264 118.700 0.024 0.000 2.120 103 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 103 N C 1.858 177.382 175.510 0.023 0.000 1.024 103 N CA 1.572 54.635 53.050 0.022 0.000 0.852 103 N CB -0.609 37.889 38.487 0.019 0.000 1.003 103 N HN 0.476 nan 8.380 nan 0.000 0.424 104 A N 0.462 123.295 122.820 0.021 0.000 1.940 104 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 104 A C 2.377 179.975 177.584 0.024 0.000 1.176 104 A CA 1.959 54.008 52.037 0.020 0.000 0.631 104 A CB -1.156 17.851 19.000 0.013 0.000 0.814 104 A HN 0.367 nan 8.150 nan 0.000 0.446 105 G N -0.953 107.862 108.800 0.025 0.000 2.402 105 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 105 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 105 G C 1.593 176.509 174.900 0.026 0.000 1.162 105 G CA 0.927 46.043 45.100 0.026 0.000 0.777 105 G HN 0.640 nan 8.290 nan 0.000 0.539 106 Q N -0.595 119.220 119.800 0.025 0.000 2.084 106 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 106 Q C 2.467 178.484 176.000 0.027 0.000 0.978 106 Q CA 0.960 56.776 55.803 0.023 0.000 0.844 106 Q CB -0.286 28.463 28.738 0.019 0.000 0.898 106 Q HN 0.380 nan 8.270 nan 0.000 0.426 107 L N 0.162 121.406 121.223 0.034 0.000 2.079 107 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 107 L C 2.051 178.960 176.870 0.065 0.000 1.081 107 L CA 1.442 56.313 54.840 0.052 0.000 0.752 107 L CB -0.349 41.750 42.059 0.067 0.000 0.896 107 L HN 0.020 nan 8.230 nan 0.000 0.433 108 V N -0.923 119.021 119.914 0.049 0.000 2.591 108 V HA -0.193 3.927 4.120 -0.000 0.000 0.249 108 V C 2.289 178.405 176.094 0.037 0.000 1.053 108 V CA 1.468 63.795 62.300 0.045 0.000 1.068 108 V CB -0.480 31.359 31.823 0.026 0.000 0.689 108 V HN 0.418 nan 8.190 nan 0.000 0.462 109 K N -0.368 120.050 120.400 0.030 0.000 2.426 109 K HA 0.192 4.512 4.320 -0.000 0.000 0.193 109 K C 0.229 176.841 176.600 0.020 0.000 1.028 109 K CA 0.153 56.454 56.287 0.023 0.000 1.047 109 K CB 0.686 33.198 32.500 0.019 0.000 0.821 109 K HN 0.264 nan 8.250 nan 0.000 0.513 110 V N 1.715 121.642 119.914 0.023 0.000 6.177 110 V HA -0.218 3.902 4.120 -0.000 0.000 0.277 110 V C -0.841 175.259 176.094 0.009 0.000 0.580 110 V CA 0.659 62.967 62.300 0.014 0.000 0.697 110 V CB -1.874 29.955 31.823 0.010 0.000 0.575 110 V HN 0.226 nan 8.190 nan 0.000 0.569 111 L N 3.550 124.779 121.223 0.010 0.000 2.445 111 L HA 0.638 4.978 4.340 -0.000 0.000 0.262 111 L C -2.100 174.774 176.870 0.007 0.000 0.974 111 L CA -1.968 52.876 54.840 0.008 0.000 0.822 111 L CB 2.940 45.005 42.059 0.010 0.000 1.339 111 L HN 0.132 nan 8.230 nan 0.000 0.409 112 P HA -0.010 nan 4.420 nan 0.000 0.261 112 P C -0.715 176.589 177.300 0.006 0.000 1.173 112 P CA 0.113 63.215 63.100 0.003 0.000 0.760 112 P CB 0.451 32.152 31.700 0.002 0.000 0.783 113 L N 2.215 123.442 121.223 0.007 0.000 2.416 113 L HA 0.089 4.428 4.340 -0.000 0.000 0.272 113 L C 1.190 178.065 176.870 0.009 0.000 1.161 113 L CA 0.003 54.849 54.840 0.010 0.000 0.845 113 L CB -0.003 42.062 42.059 0.010 0.000 1.119 113 L HN 0.406 nan 8.230 nan 0.000 0.464 114 S N 2.038 117.745 115.700 0.012 0.000 2.572 114 S HA 0.021 4.491 4.470 -0.000 0.000 0.279 114 S C 0.757 175.364 174.600 0.011 0.000 1.341 114 S CA -0.790 57.416 58.200 0.011 0.000 1.043 114 S CB 1.013 64.221 63.200 0.014 0.000 0.887 114 S HN 0.712 nan 8.310 nan 0.000 0.516 115 E N 3.314 123.519 120.200 0.009 0.000 3.869 115 E HA -0.241 4.109 4.350 -0.000 0.000 0.514 115 E C 0.129 176.736 176.600 0.011 0.000 0.796 115 E CA 1.152 57.558 56.400 0.009 0.000 3.371 115 E CB -0.113 29.592 29.700 0.008 0.000 0.791 115 E HN 0.754 nan 8.360 nan 0.000 0.409 116 R N -0.177 120.331 120.500 0.012 0.000 2.464 116 R HA -0.007 4.333 4.340 -0.000 0.000 0.269 116 R C -0.539 175.769 176.300 0.013 0.000 0.557 116 R CA 0.523 56.632 56.100 0.014 0.000 0.924 116 R CB -1.685 28.624 30.300 0.015 0.000 1.387 116 R HN 0.670 nan 8.270 nan 0.000 0.563 117 N N 0.000 118.707 118.700 0.011 0.000 1.763 117 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 117 N CA 0.000 53.056 53.050 0.010 0.000 0.885 117 N CB 0.000 38.493 38.487 0.010 0.000 1.341 117 N HN 0.000 nan 8.380 nan 0.000 0.667