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 3m0w_1_G DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGXXXX DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.006 0.000 1.274 2 A CA 0.000 52.041 52.037 0.006 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 C N 3.199 122.504 119.300 0.007 0.000 2.455 3 C HA 0.492 4.954 4.460 0.004 0.000 0.321 3 C C -1.268 173.727 174.990 0.008 0.000 1.102 3 C CA -0.823 58.199 59.018 0.006 0.000 1.413 3 C CB 0.670 28.413 27.740 0.006 0.000 1.952 3 C HN 0.762 nan 8.230 nan 0.000 0.428 4 P HA -0.166 nan 4.420 nan 0.000 0.215 4 P C 1.722 179.028 177.300 0.009 0.000 1.157 4 P CA 0.972 64.077 63.100 0.009 0.000 0.874 4 P CB 0.187 31.891 31.700 0.006 0.000 0.790 5 L N -0.028 121.197 121.223 0.004 0.000 2.083 5 L HA -0.138 4.204 4.340 0.004 0.000 0.209 5 L C 2.064 178.940 176.870 0.010 0.000 1.083 5 L CA 1.904 56.745 54.840 0.002 0.000 0.752 5 L CB -1.113 40.942 42.059 -0.006 0.000 0.899 5 L HN -0.055 nan 8.230 nan 0.000 0.433 6 E N -0.755 119.452 120.200 0.012 0.000 2.107 6 E HA -0.248 4.104 4.350 0.004 0.000 0.191 6 E C 2.077 178.693 176.600 0.026 0.000 0.982 6 E CA 0.964 57.375 56.400 0.018 0.000 0.809 6 E CB -0.058 29.650 29.700 0.014 0.000 0.756 6 E HN 0.423 nan 8.360 nan 0.000 0.459 7 K N 0.690 121.105 120.400 0.024 0.000 2.147 7 K HA -0.106 4.216 4.320 0.004 0.000 0.205 7 K C 1.995 178.619 176.600 0.040 0.000 1.049 7 K CA 1.006 57.312 56.287 0.032 0.000 0.936 7 K CB -0.001 32.515 32.500 0.027 0.000 0.722 7 K HN 0.056 nan 8.250 nan 0.000 0.446 8 A N 0.954 123.794 122.820 0.033 0.000 1.897 8 A HA -0.073 4.249 4.320 0.004 0.000 0.215 8 A C 2.017 179.631 177.584 0.051 0.000 1.181 8 A CA 0.995 53.053 52.037 0.035 0.000 0.620 8 A CB -0.452 18.558 19.000 0.016 0.000 0.821 8 A HN 0.284 nan 8.150 nan 0.000 0.443 9 L N -0.432 120.821 121.223 0.050 0.000 2.083 9 L HA -0.179 4.163 4.340 0.004 0.000 0.209 9 L C 2.386 179.319 176.870 0.105 0.000 1.083 9 L CA 1.527 56.411 54.840 0.073 0.000 0.752 9 L CB -0.436 41.658 42.059 0.058 0.000 0.899 9 L HN 0.386 nan 8.230 nan 0.000 0.433 10 D N -0.136 120.315 120.400 0.085 0.000 2.097 10 D HA -0.158 4.484 4.640 0.004 0.000 0.195 10 D C 2.177 178.551 176.300 0.124 0.000 0.989 10 D CA 1.217 55.273 54.000 0.092 0.000 0.827 10 D CB 0.071 40.909 40.800 0.064 0.000 0.966 10 D HN 0.041 nan 8.370 nan 0.000 0.456 11 V N 0.499 120.482 119.914 0.114 0.000 2.343 11 V HA -0.236 3.886 4.120 0.004 0.000 0.247 11 V C 2.688 178.900 176.094 0.196 0.000 1.051 11 V CA 1.609 63.989 62.300 0.134 0.000 1.036 11 V CB -0.424 31.460 31.823 0.102 0.000 0.654 11 V HN 0.277 nan 8.190 nan 0.000 0.451 12 M N -0.853 118.865 119.600 0.197 0.000 2.108 12 M HA -0.166 4.316 4.480 0.004 0.000 0.261 12 M C 2.103 178.685 176.300 0.470 0.000 1.066 12 M CA 1.679 57.147 55.300 0.280 0.000 1.107 12 M CB -0.414 32.291 32.600 0.175 0.000 1.356 12 M HN 0.234 nan 8.290 nan 0.000 0.406 13 V N -1.162 118.991 119.914 0.397 0.000 2.535 13 V HA -0.131 3.991 4.120 0.004 0.000 0.246 13 V C 2.198 178.536 176.094 0.407 0.000 1.045 13 V CA 1.576 64.150 62.300 0.456 0.000 1.058 13 V CB -0.194 31.786 31.823 0.262 0.000 0.689 13 V HN 0.382 nan 8.190 nan 0.000 0.461 14 S N -0.092 115.788 115.700 0.300 0.000 2.357 14 S HA -0.164 4.309 4.470 0.004 0.000 0.221 14 S C 2.120 176.874 174.600 0.256 0.000 1.031 14 S CA 1.738 60.089 58.200 0.252 0.000 0.982 14 S CB -0.399 62.897 63.200 0.160 0.000 0.853 14 S HN 0.633 nan 8.310 nan 0.000 0.458 15 T N 2.281 116.997 114.554 0.271 0.000 2.653 15 T HA -0.173 4.179 4.350 0.004 0.000 0.268 15 T C 1.415 176.279 174.700 0.273 0.000 1.035 15 T CA 1.605 63.882 62.100 0.294 0.000 1.154 15 T CB -0.590 68.485 68.868 0.345 0.000 0.862 15 T HN 0.397 nan 8.240 nan 0.000 0.441 16 F N 1.717 121.668 119.950 0.002 0.000 2.091 16 F HA -0.246 4.282 4.527 0.003 0.000 0.299 16 F C 2.495 178.182 175.800 -0.188 0.000 1.103 16 F CA 1.696 59.485 58.000 -0.352 0.000 1.228 16 F CB -0.325 38.302 39.000 -0.622 0.000 0.984 16 F HN 0.304 nan 8.300 nan 0.000 0.477 17 H N -0.213 118.952 119.070 0.159 0.000 2.529 17 H HA -0.041 4.517 4.556 0.004 0.000 0.277 17 H C 2.148 177.432 175.328 -0.073 0.000 0.999 17 H CA 1.097 57.177 56.048 0.055 0.000 1.256 17 H CB -0.245 29.613 29.762 0.159 0.000 1.402 17 H HN 0.365 nan 8.280 nan 0.000 0.566 18 K N 0.395 120.795 120.400 0.000 0.000 2.283 18 K HA -0.137 4.185 4.320 0.004 0.000 0.202 18 K C 0.773 177.101 176.600 -0.454 0.000 1.048 18 K CA 1.169 57.321 56.287 -0.224 0.000 0.948 18 K CB 0.207 32.530 32.500 -0.295 0.000 0.742 18 K HN 0.218 nan 8.250 nan 0.000 0.458 19 Y N -0.710 119.497 120.300 -0.154 0.000 2.581 19 Y HA 0.030 4.583 4.550 0.004 0.000 0.271 19 Y C 2.527 178.268 175.900 -0.264 0.000 1.100 19 Y CA 0.503 58.490 58.100 -0.187 0.000 1.281 19 Y CB 0.300 38.651 38.460 -0.181 0.000 1.237 19 Y HN 0.130 nan 8.280 nan 0.000 0.514 20 S N -0.614 114.905 115.700 -0.302 0.000 2.402 20 S HA -0.076 4.396 4.470 0.004 0.000 0.229 20 S C 2.056 176.546 174.600 -0.184 0.000 1.021 20 S CA 1.126 59.106 58.200 -0.366 0.000 0.974 20 S CB -0.896 61.888 63.200 -0.693 0.000 0.800 20 S HN 0.375 nan 8.310 nan 0.000 0.484 21 G N 0.779 109.497 108.800 -0.137 0.000 3.124 21 G HA2 0.166 4.128 3.960 0.004 0.000 0.212 21 G HA3 0.166 4.128 3.960 0.004 0.000 0.212 21 G C 1.225 176.055 174.900 -0.115 0.000 1.181 21 G CA -0.262 44.759 45.100 -0.133 0.000 0.803 21 G HN 0.481 nan 8.290 nan 0.000 0.529 22 K N 0.078 120.419 120.400 -0.099 0.000 2.031 22 K HA 0.042 4.364 4.320 0.004 0.000 0.205 22 K C 0.545 177.107 176.600 -0.064 0.000 1.049 22 K CA 0.955 57.197 56.287 -0.074 0.000 0.939 22 K CB 0.107 32.578 32.500 -0.048 0.000 0.717 22 K HN 0.528 nan 8.250 nan 0.000 0.438 23 E N -1.381 118.781 120.200 -0.063 0.000 2.429 23 E HA 0.463 4.815 4.350 0.004 0.000 0.276 23 E C 0.001 176.565 176.600 -0.060 0.000 0.953 23 E CA -0.750 55.618 56.400 -0.054 0.000 0.787 23 E CB 1.756 31.435 29.700 -0.036 0.000 1.307 23 E HN 0.143 nan 8.360 nan 0.000 0.458 24 G N 1.747 110.516 108.800 -0.051 0.000 2.582 24 G HA2 -0.316 3.646 3.960 0.004 0.000 0.288 24 G HA3 -0.316 3.646 3.960 0.004 0.000 0.288 24 G C -0.333 174.529 174.900 -0.063 0.000 1.247 24 G CA 0.334 45.408 45.100 -0.044 0.000 0.972 24 G HN 0.764 nan 8.290 nan 0.000 0.557 25 D N 0.935 121.309 120.400 -0.042 0.000 2.472 25 D HA 0.223 4.865 4.640 0.004 0.000 0.248 25 D C 1.557 177.786 176.300 -0.119 0.000 1.174 25 D CA 0.113 54.084 54.000 -0.049 0.000 0.883 25 D CB 0.965 41.782 40.800 0.029 0.000 1.149 25 D HN 0.359 nan 8.370 nan 0.000 0.488 26 K N 2.567 122.792 120.400 -0.291 0.000 2.288 26 K HA -0.031 4.291 4.320 0.004 0.000 0.201 26 K C 0.764 177.137 176.600 -0.378 0.000 1.048 26 K CA 0.829 56.843 56.287 -0.455 0.000 0.956 26 K CB 0.017 32.058 32.500 -0.765 0.000 0.746 26 K HN 0.395 nan 8.250 nan 0.000 0.461 27 F N 0.572 120.602 119.950 0.135 0.000 2.684 27 F HA 0.329 4.858 4.527 0.003 0.000 0.298 27 F C -0.218 175.754 175.800 0.287 0.000 1.120 27 F CA -0.453 57.702 58.000 0.259 0.000 1.332 27 F CB 0.066 39.213 39.000 0.246 0.000 0.986 27 F HN -0.302 nan 8.300 nan 0.000 0.524 28 K N 0.318 120.858 120.400 0.233 0.000 2.508 28 K HA 0.591 4.913 4.320 0.004 0.000 0.260 28 K C -1.236 175.356 176.600 -0.013 0.000 0.949 28 K CA -0.803 55.605 56.287 0.202 0.000 0.834 28 K CB 2.898 35.504 32.500 0.176 0.000 1.365 28 K HN -0.091 nan 8.250 nan 0.000 0.437 29 L N 3.383 124.596 121.223 -0.018 0.000 2.257 29 L HA 0.272 4.615 4.340 0.004 0.000 0.290 29 L C 0.082 176.936 176.870 -0.027 0.000 1.044 29 L CA -0.789 53.993 54.840 -0.096 0.000 0.810 29 L CB 0.499 42.488 42.059 -0.118 0.000 1.193 29 L HN 0.677 nan 8.230 nan 0.000 0.425 30 N N 2.286 120.965 118.700 -0.036 0.000 2.379 30 N HA 0.266 5.008 4.740 0.004 0.000 0.260 30 N C 0.985 176.479 175.510 -0.026 0.000 1.254 30 N CA 0.000 53.039 53.050 -0.020 0.000 0.958 30 N CB 0.482 38.958 38.487 -0.017 0.000 1.208 30 N HN 0.368 nan 8.380 nan 0.000 0.532 31 K N -0.030 120.358 120.400 -0.020 0.000 2.059 31 K HA -0.213 4.109 4.320 0.004 0.000 0.212 31 K C 2.233 178.816 176.600 -0.028 0.000 1.050 31 K CA 2.308 58.581 56.287 -0.024 0.000 0.927 31 K CB -1.512 30.978 32.500 -0.017 0.000 0.714 31 K HN 0.689 nan 8.250 nan 0.000 0.447 32 S N 0.214 115.901 115.700 -0.022 0.000 2.355 32 S HA -0.176 4.296 4.470 0.004 0.000 0.222 32 S C 2.150 176.737 174.600 -0.021 0.000 1.031 32 S CA 1.771 59.961 58.200 -0.017 0.000 0.993 32 S CB -0.230 62.964 63.200 -0.010 0.000 0.859 32 S HN 0.695 nan 8.310 nan 0.000 0.453 33 E N 0.195 120.380 120.200 -0.025 0.000 2.077 33 E HA -0.112 4.240 4.350 0.004 0.000 0.193 33 E C 2.037 178.587 176.600 -0.083 0.000 0.989 33 E CA 1.238 57.625 56.400 -0.023 0.000 0.800 33 E CB -0.250 29.426 29.700 -0.040 0.000 0.746 33 E HN 0.425 nan 8.360 nan 0.000 0.452 34 L N 1.178 122.351 121.223 -0.083 0.000 2.083 34 L HA -0.180 4.162 4.340 0.004 0.000 0.209 34 L C 2.308 179.117 176.870 -0.102 0.000 1.083 34 L CA 1.756 56.538 54.840 -0.098 0.000 0.752 34 L CB -0.373 41.642 42.059 -0.072 0.000 0.899 34 L HN -0.155 nan 8.230 nan 0.000 0.433 35 K N -0.429 119.927 120.400 -0.074 0.000 2.057 35 K HA -0.185 4.137 4.320 0.004 0.000 0.207 35 K C 2.050 178.598 176.600 -0.086 0.000 1.049 35 K CA 1.862 58.114 56.287 -0.057 0.000 0.931 35 K CB -0.404 32.076 32.500 -0.032 0.000 0.714 35 K HN 0.687 nan 8.250 nan 0.000 0.440 36 E N -0.045 120.087 120.200 -0.113 0.000 2.031 36 E HA -0.145 4.207 4.350 0.004 0.000 0.193 36 E C 2.200 178.552 176.600 -0.414 0.000 0.994 36 E CA 1.613 57.924 56.400 -0.148 0.000 0.800 36 E CB -0.264 29.433 29.700 -0.005 0.000 0.752 36 E HN 0.397 nan 8.360 nan 0.000 0.447 37 L N 0.890 121.691 121.223 -0.703 0.000 2.012 37 L HA -0.244 4.098 4.340 0.004 0.000 0.210 37 L C 2.276 178.966 176.870 -0.300 0.000 1.073 37 L CA 1.285 55.602 54.840 -0.872 0.000 0.748 37 L CB -0.128 41.579 42.059 -0.586 0.000 0.891 37 L HN 0.158 nan 8.230 nan 0.000 0.431 38 L N -0.955 120.192 121.223 -0.126 0.000 2.017 38 L HA -0.217 4.125 4.340 0.004 0.000 0.208 38 L C 2.512 179.399 176.870 0.029 0.000 1.073 38 L CA 1.878 56.737 54.840 0.031 0.000 0.745 38 L CB -0.884 41.228 42.059 0.089 0.000 0.894 38 L HN 0.269 nan 8.230 nan 0.000 0.432 39 T N -0.498 114.047 114.554 -0.015 0.000 2.684 39 T HA -0.196 4.156 4.350 0.004 0.000 0.267 39 T C 1.982 176.689 174.700 0.012 0.000 1.036 39 T CA 1.539 63.642 62.100 0.006 0.000 1.148 39 T CB -0.140 68.726 68.868 -0.004 0.000 0.863 39 T HN 0.310 nan 8.240 nan 0.000 0.436 40 R N 0.284 120.776 120.500 -0.015 0.000 2.210 40 R HA 0.150 4.492 4.340 0.004 0.000 0.203 40 R C 2.155 178.489 176.300 0.057 0.000 1.010 40 R CA 0.612 56.734 56.100 0.037 0.000 1.008 40 R CB 0.214 30.570 30.300 0.093 0.000 0.923 40 R HN 0.273 nan 8.270 nan 0.000 0.469 41 E N -0.044 120.172 120.200 0.027 0.000 2.399 41 E HA 0.163 4.515 4.350 0.004 0.000 0.205 41 E C 0.444 177.087 176.600 0.072 0.000 0.906 41 E CA 0.468 56.909 56.400 0.069 0.000 0.998 41 E CB 0.866 30.616 29.700 0.083 0.000 1.002 41 E HN 0.193 nan 8.360 nan 0.000 0.501 42 L N 2.741 124.012 121.223 0.081 0.000 2.960 42 L HA 0.220 4.562 4.340 0.004 0.000 0.274 42 L C -1.758 175.199 176.870 0.146 0.000 1.327 42 L CA -0.995 53.913 54.840 0.114 0.000 0.860 42 L CB 1.185 43.328 42.059 0.141 0.000 1.239 42 L HN -0.123 nan 8.230 nan 0.000 0.551 43 P HA -0.100 nan 4.420 nan 0.000 0.220 43 P C 1.324 178.674 177.300 0.082 0.000 1.148 43 P CA 1.098 64.246 63.100 0.079 0.000 0.803 43 P CB 0.431 32.162 31.700 0.052 0.000 0.782 44 S N -0.983 114.771 115.700 0.091 0.000 2.447 44 S HA -0.080 4.393 4.470 0.004 0.000 0.233 44 S C 1.531 176.200 174.600 0.115 0.000 1.006 44 S CA 0.557 58.803 58.200 0.076 0.000 0.957 44 S CB -0.971 62.266 63.200 0.061 0.000 0.773 44 S HN 0.133 nan 8.310 nan 0.000 0.507 45 F N 1.944 121.907 119.950 0.023 0.000 2.187 45 F HA 0.240 4.769 4.527 0.004 0.000 0.295 45 F C 0.767 176.597 175.800 0.049 0.000 1.091 45 F CA 0.658 58.683 58.000 0.042 0.000 1.308 45 F CB -0.085 38.962 39.000 0.079 0.000 1.030 45 F HN 0.016 nan 8.300 nan 0.000 0.487 46 L N 2.348 123.566 121.223 -0.009 0.000 2.451 46 L HA 0.165 4.508 4.340 0.004 0.000 0.272 46 L C 1.184 177.973 176.870 -0.135 0.000 1.258 46 L CA -0.058 54.712 54.840 -0.117 0.000 1.132 46 L CB -1.171 40.912 42.059 0.041 0.000 1.361 46 L HN 0.337 nan 8.230 nan 0.000 0.438 53 A N 1.856 124.670 122.820 -0.011 0.000 1.898 53 A HA 0.115 4.437 4.320 0.004 0.000 0.216 53 A C 2.299 179.876 177.584 -0.012 0.000 1.181 53 A CA 2.269 54.300 52.037 -0.010 0.000 0.620 53 A CB -0.517 18.477 19.000 -0.010 0.000 0.819 53 A HN 0.216 nan 8.150 nan 0.000 0.442 54 A N -1.567 121.243 122.820 -0.016 0.000 1.972 54 A HA 0.017 4.339 4.320 0.004 0.000 0.219 54 A C 1.926 179.502 177.584 -0.014 0.000 1.169 54 A CA 1.355 53.380 52.037 -0.019 0.000 0.635 54 A CB -0.670 18.311 19.000 -0.031 0.000 0.810 54 A HN 0.448 nan 8.150 nan 0.000 0.446 55 F N -0.353 119.589 119.950 -0.014 0.000 2.146 55 F HA -0.150 4.379 4.527 0.004 0.000 0.298 55 F C 2.606 178.396 175.800 -0.016 0.000 1.096 55 F CA 1.927 59.920 58.000 -0.013 0.000 1.275 55 F CB -0.209 38.783 39.000 -0.013 0.000 1.008 55 F HN 0.259 nan 8.300 nan 0.000 0.480 56 Q N 1.236 121.028 119.800 -0.014 0.000 2.079 56 Q HA -0.138 4.204 4.340 0.004 0.000 0.200 56 Q C 2.304 178.297 176.000 -0.011 0.000 0.974 56 Q CA 2.571 58.367 55.803 -0.013 0.000 0.840 56 Q CB -0.556 28.176 28.738 -0.009 0.000 0.898 56 Q HN 0.331 nan 8.270 nan 0.000 0.430 57 K N 0.697 121.092 120.400 -0.008 0.000 2.147 57 K HA -0.038 4.284 4.320 0.004 0.000 0.205 57 K C 1.940 178.540 176.600 -0.001 0.000 1.049 57 K CA 1.328 57.613 56.287 -0.003 0.000 0.936 57 K CB -0.935 31.565 32.500 0.000 0.000 0.722 57 K HN 0.346 nan 8.250 nan 0.000 0.446 58 L N -0.423 120.797 121.223 -0.006 0.000 2.068 58 L HA -0.007 4.335 4.340 0.004 0.000 0.204 58 L C 2.597 179.429 176.870 -0.062 0.000 1.076 58 L CA 2.173 57.003 54.840 -0.017 0.000 0.753 58 L CB -0.410 41.649 42.059 -0.001 0.000 0.910 58 L HN 0.495 nan 8.230 nan 0.000 0.439 59 M N -0.412 119.155 119.600 -0.055 0.000 2.144 59 M HA -0.209 4.273 4.480 0.004 0.000 0.260 59 M C 2.493 178.772 176.300 -0.036 0.000 1.067 59 M CA 2.127 57.394 55.300 -0.055 0.000 1.095 59 M CB -0.786 31.792 32.600 -0.036 0.000 1.365 59 M HN 0.210 nan 8.290 nan 0.000 0.406 60 S N -0.181 115.506 115.700 -0.022 0.000 2.368 60 S HA -0.112 4.361 4.470 0.004 0.000 0.224 60 S C 1.825 176.421 174.600 -0.007 0.000 1.029 60 S CA 1.509 59.703 58.200 -0.010 0.000 0.988 60 S CB -0.363 62.835 63.200 -0.004 0.000 0.838 60 S HN 0.627 nan 8.310 nan 0.000 0.462 61 N N 1.640 120.335 118.700 -0.009 0.000 2.084 61 N HA 0.012 4.755 4.740 0.004 0.000 0.190 61 N C 1.756 177.261 175.510 -0.008 0.000 1.030 61 N CA 1.322 54.372 53.050 0.001 0.000 0.849 61 N CB -0.603 37.894 38.487 0.016 0.000 1.012 61 N HN 0.416 nan 8.380 nan 0.000 0.423 62 L N 0.041 121.239 121.223 -0.043 0.000 2.109 62 L HA -0.069 4.273 4.340 0.004 0.000 0.207 62 L C 0.484 177.348 176.870 -0.009 0.000 1.086 62 L CA 0.700 55.511 54.840 -0.048 0.000 0.760 62 L CB -0.521 41.453 42.059 -0.140 0.000 0.910 62 L HN 0.039 nan 8.230 nan 0.000 0.437 63 D N 0.249 120.645 120.400 -0.007 0.000 2.600 63 D HA -0.005 4.638 4.640 0.004 0.000 0.226 63 D C 1.417 177.726 176.300 0.014 0.000 1.119 63 D CA 0.071 54.078 54.000 0.011 0.000 1.051 63 D CB 0.438 41.243 40.800 0.010 0.000 1.106 63 D HN 0.130 nan 8.370 nan 0.000 0.491 64 S N 2.031 117.742 115.700 0.017 0.000 2.423 64 S HA -0.207 4.265 4.470 0.004 0.000 0.231 64 S C 1.643 176.254 174.600 0.018 0.000 1.014 64 S CA 0.455 58.665 58.200 0.017 0.000 0.965 64 S CB -0.293 62.916 63.200 0.016 0.000 0.785 64 S HN 0.555 nan 8.310 nan 0.000 0.495 65 N N 1.236 119.950 118.700 0.024 0.000 2.398 65 N HA -0.021 4.721 4.740 0.004 0.000 0.188 65 N C 0.574 176.098 175.510 0.023 0.000 1.122 65 N CA 0.501 53.565 53.050 0.024 0.000 0.866 65 N CB -0.446 38.059 38.487 0.030 0.000 0.970 65 N HN 0.209 nan 8.380 nan 0.000 0.462 66 R N 0.618 121.131 120.500 0.021 0.000 3.531 66 R HA -0.109 4.233 4.340 0.004 0.000 0.280 66 R C -0.217 176.095 176.300 0.020 0.000 1.130 66 R CA 1.079 57.190 56.100 0.018 0.000 0.757 66 R CB -3.030 27.278 30.300 0.015 0.000 1.218 66 R HN 0.842 nan 8.270 nan 0.000 0.454 67 D N -1.243 119.173 120.400 0.027 0.000 2.358 67 D HA 0.118 4.760 4.640 0.004 0.000 0.224 67 D C 0.673 176.989 176.300 0.027 0.000 1.123 67 D CA 0.171 54.188 54.000 0.029 0.000 0.833 67 D CB -0.072 40.751 40.800 0.038 0.000 0.946 67 D HN 0.417 nan 8.370 nan 0.000 0.505 68 N N 0.286 118.999 118.700 0.021 0.000 2.828 68 N HA -0.179 4.563 4.740 0.004 0.000 0.248 68 N C -0.953 174.568 175.510 0.019 0.000 1.044 68 N CA 1.065 54.124 53.050 0.016 0.000 0.851 68 N CB -0.655 37.839 38.487 0.012 0.000 1.136 68 N HN 0.639 nan 8.380 nan 0.000 0.572 69 E N -1.297 118.922 120.200 0.032 0.000 2.446 69 E HA 0.510 4.863 4.350 0.004 0.000 0.276 69 E C -0.823 175.816 176.600 0.065 0.000 0.969 69 E CA -0.910 55.515 56.400 0.042 0.000 0.800 69 E CB 2.025 31.756 29.700 0.052 0.000 1.341 69 E HN -0.094 nan 8.360 nan 0.000 0.460 70 V N 2.596 122.564 119.914 0.090 0.000 2.328 70 V HA 0.131 4.253 4.120 0.004 0.000 0.278 70 V C -0.318 175.938 176.094 0.270 0.000 1.021 70 V CA -0.606 61.781 62.300 0.144 0.000 0.838 70 V CB 0.881 32.784 31.823 0.135 0.000 0.999 70 V HN 0.657 nan 8.190 nan 0.000 0.447 71 D N 3.001 123.543 120.400 0.235 0.000 2.466 71 D HA 0.128 4.771 4.640 0.004 0.000 0.262 71 D C 0.969 177.351 176.300 0.138 0.000 1.177 71 D CA -0.778 53.392 54.000 0.283 0.000 1.035 71 D CB 0.739 41.650 40.800 0.185 0.000 1.105 71 D HN 0.245 nan 8.370 nan 0.000 0.551 72 F N -0.411 119.370 119.950 -0.282 0.000 2.171 72 F HA -0.132 4.398 4.527 0.004 0.000 0.300 72 F C 2.356 178.033 175.800 -0.206 0.000 1.090 72 F CA 1.652 59.216 58.000 -0.726 0.000 1.293 72 F CB -0.070 38.480 39.000 -0.752 0.000 1.013 72 F HN 0.436 nan 8.300 nan 0.000 0.486 73 Q N 0.044 119.812 119.800 -0.055 0.000 2.119 73 Q HA -0.204 4.138 4.340 0.004 0.000 0.201 73 Q C 2.040 177.985 176.000 -0.091 0.000 0.972 73 Q CA 1.815 57.575 55.803 -0.071 0.000 0.847 73 Q CB -0.113 28.636 28.738 0.019 0.000 0.903 73 Q HN 0.550 nan 8.270 nan 0.000 0.433 74 E N -0.740 119.447 120.200 -0.021 0.000 2.152 74 E HA -0.190 4.162 4.350 0.004 0.000 0.192 74 E C 1.603 178.227 176.600 0.040 0.000 0.983 74 E CA 0.739 57.149 56.400 0.018 0.000 0.818 74 E CB -0.098 29.635 29.700 0.056 0.000 0.758 74 E HN 0.407 nan 8.360 nan 0.000 0.467 75 Y N 0.917 121.131 120.300 -0.144 0.000 2.200 75 Y HA -0.259 4.293 4.550 0.004 0.000 0.290 75 Y C 2.214 177.977 175.900 -0.229 0.000 1.137 75 Y CA 1.156 59.182 58.100 -0.122 0.000 1.163 75 Y CB -0.444 37.892 38.460 -0.207 0.000 0.988 75 Y HN 0.018 nan 8.280 nan 0.000 0.518 76 C N -0.821 118.186 119.300 -0.488 0.000 2.413 76 C HA -0.171 4.291 4.460 0.004 0.000 0.276 76 C C 2.813 177.627 174.990 -0.294 0.000 1.248 76 C CA 1.163 59.892 59.018 -0.482 0.000 1.742 76 C CB -1.280 26.217 27.740 -0.405 0.000 2.017 76 C HN 0.506 nan 8.230 nan 0.000 0.481 77 V N 0.610 120.422 119.914 -0.170 0.000 2.295 77 V HA -0.237 3.885 4.120 0.004 0.000 0.246 77 V C 2.128 178.179 176.094 -0.072 0.000 1.049 77 V CA 2.416 64.660 62.300 -0.092 0.000 1.024 77 V CB -0.878 30.925 31.823 -0.033 0.000 0.648 77 V HN 0.530 nan 8.190 nan 0.000 0.447 78 F N 0.509 120.328 119.950 -0.218 0.000 2.095 78 F HA -0.198 4.330 4.527 0.003 0.000 0.298 78 F C 2.052 177.662 175.800 -0.317 0.000 1.104 78 F CA 1.657 59.512 58.000 -0.241 0.000 1.232 78 F CB -0.518 38.345 39.000 -0.228 0.000 0.987 78 F HN 0.032 nan 8.300 nan 0.000 0.475 79 L N -0.708 120.120 121.223 -0.659 0.000 2.046 79 L HA -0.217 4.125 4.340 0.004 0.000 0.208 79 L C 2.556 179.148 176.870 -0.463 0.000 1.077 79 L CA 1.446 55.848 54.840 -0.730 0.000 0.747 79 L CB -1.009 40.651 42.059 -0.665 0.000 0.896 79 L HN 0.091 nan 8.230 nan 0.000 0.432 80 S N -0.909 114.598 115.700 -0.323 0.000 2.383 80 S HA -0.252 4.221 4.470 0.004 0.000 0.229 80 S C 2.127 176.618 174.600 -0.181 0.000 1.030 80 S CA 1.483 59.559 58.200 -0.207 0.000 1.002 80 S CB -0.546 62.566 63.200 -0.147 0.000 0.829 80 S HN 0.557 nan 8.310 nan 0.000 0.467 81 C N 1.537 120.717 119.300 -0.200 0.000 2.432 81 C HA 0.000 4.462 4.460 0.004 0.000 0.277 81 C C 2.393 177.283 174.990 -0.167 0.000 1.249 81 C CA 0.438 59.376 59.018 -0.134 0.000 1.725 81 C CB -1.430 26.271 27.740 -0.066 0.000 2.028 81 C HN 0.592 nan 8.230 nan 0.000 0.477 82 I N 1.430 121.798 120.570 -0.336 0.000 2.226 82 I HA -0.174 3.998 4.170 0.004 0.000 0.245 82 I C 2.878 178.899 176.117 -0.160 0.000 1.100 82 I CA 1.612 62.737 61.300 -0.292 0.000 1.374 82 I CB -0.654 37.037 38.000 -0.515 0.000 1.057 82 I HN 0.417 nan 8.210 nan 0.000 0.413 83 A N 0.832 123.546 122.820 -0.176 0.000 1.883 83 A HA -0.250 4.073 4.320 0.004 0.000 0.217 83 A C 2.316 179.877 177.584 -0.039 0.000 1.186 83 A CA 1.665 53.642 52.037 -0.099 0.000 0.624 83 A CB -0.504 18.427 19.000 -0.115 0.000 0.822 83 A HN 0.292 nan 8.150 nan 0.000 0.444 84 M N -1.965 117.608 119.600 -0.045 0.000 2.144 84 M HA -0.157 4.325 4.480 0.004 0.000 0.260 84 M C 2.188 178.506 176.300 0.030 0.000 1.067 84 M CA 1.686 56.982 55.300 -0.006 0.000 1.095 84 M CB -1.213 31.380 32.600 -0.011 0.000 1.365 84 M HN 0.448 nan 8.290 nan 0.000 0.406 85 M N -0.334 119.279 119.600 0.022 0.000 2.099 85 M HA -0.124 4.359 4.480 0.004 0.000 0.262 85 M C 2.408 178.758 176.300 0.083 0.000 1.067 85 M CA 1.663 56.995 55.300 0.054 0.000 1.124 85 M CB -0.740 31.892 32.600 0.053 0.000 1.353 85 M HN 0.314 nan 8.290 nan 0.000 0.410 86 C N 0.055 119.398 119.300 0.071 0.000 2.413 86 C HA -0.132 4.330 4.460 0.004 0.000 0.277 86 C C 2.535 177.676 174.990 0.251 0.000 1.265 86 C CA 1.429 60.514 59.018 0.112 0.000 1.752 86 C CB -1.649 26.135 27.740 0.073 0.000 1.998 86 C HN 0.698 nan 8.230 nan 0.000 0.489 87 N N 1.022 119.851 118.700 0.214 0.000 2.223 87 N HA -0.135 4.607 4.740 0.004 0.000 0.185 87 N C 1.631 177.308 175.510 0.279 0.000 1.016 87 N CA 1.313 54.525 53.050 0.270 0.000 0.863 87 N CB -0.240 38.316 38.487 0.116 0.000 0.983 87 N HN 0.417 nan 8.380 nan 0.000 0.429 88 E N -0.178 120.135 120.200 0.188 0.000 2.160 88 E HA -0.205 4.147 4.350 0.004 0.000 0.195 88 E C 1.657 178.347 176.600 0.149 0.000 0.991 88 E CA 0.603 57.086 56.400 0.137 0.000 0.810 88 E CB -0.618 29.139 29.700 0.094 0.000 0.742 88 E HN 0.593 nan 8.360 nan 0.000 0.466 89 F N 0.396 120.360 119.950 0.023 0.000 2.102 89 F HA -0.219 4.301 4.527 -0.012 0.000 0.298 89 F C 2.000 177.726 175.800 -0.124 0.000 1.105 89 F CA 1.330 59.276 58.000 -0.091 0.000 1.239 89 F CB -0.310 38.570 39.000 -0.200 0.000 0.991 89 F HN -0.101 nan 8.300 nan 0.000 0.474 90 F N 0.712 120.811 119.950 0.249 0.000 2.293 90 F HA -0.014 4.522 4.527 0.015 0.000 0.300 90 F C 1.599 177.376 175.800 -0.039 0.000 1.086 90 F CA 0.841 58.901 58.000 0.101 0.000 1.375 90 F CB -0.506 38.596 39.000 0.170 0.000 1.045 90 F HN -0.019 nan 8.300 nan 0.000 0.516 91 E N 0.000 120.290 120.200 0.150 0.000 2.725 91 E HA 0.000 4.352 4.350 0.004 0.000 0.291 91 E CA 0.000 56.434 56.400 0.057 0.000 0.976 91 E CB 0.000 29.742 29.700 0.071 0.000 0.812 91 E HN 0.000 nan 8.360 nan 0.000 0.440