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 2hxx_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALAEYY GENLDALXDA LTGXVEYPLV DATA SEQUENCE LEXRQFEQSK QLTENGAESV LQVFREAKAE GADITIILS 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.597 176.600 -0.006 0.000 0.988 1 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 1 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 2 K N 1.518 121.910 120.400 -0.014 0.000 2.535 2 K HA 0.674 4.997 4.320 0.005 0.000 0.253 2 K C -1.601 174.983 176.600 -0.026 0.000 0.953 2 K CA -0.225 56.051 56.287 -0.018 0.000 0.863 2 K CB 1.592 34.082 32.500 -0.016 0.000 1.111 2 K HN 0.211 nan 8.250 nan 0.000 0.431 3 A N 3.393 126.192 122.820 -0.036 0.000 2.317 3 A HA 0.740 5.063 4.320 0.005 0.000 0.327 3 A C -1.071 176.482 177.584 -0.052 0.000 1.178 3 A CA -0.686 51.326 52.037 -0.041 0.000 0.817 3 A CB 1.213 20.189 19.000 -0.041 0.000 1.189 3 A HN 0.444 nan 8.150 nan 0.000 0.489 4 V N 3.432 123.322 119.914 -0.039 0.000 2.540 4 V HA 0.467 4.590 4.120 0.005 0.000 0.302 4 V C -0.457 175.620 176.094 -0.028 0.000 1.035 4 V CA -0.245 62.034 62.300 -0.035 0.000 0.873 4 V CB 1.588 33.397 31.823 -0.024 0.000 0.992 4 V HN 0.760 nan 8.190 nan 0.000 0.428 5 I N 3.657 124.211 120.570 -0.026 0.000 2.418 5 I HA 0.402 4.575 4.170 0.005 0.000 0.287 5 I C -0.317 175.797 176.117 -0.005 0.000 1.008 5 I CA -0.428 60.864 61.300 -0.014 0.000 1.104 5 I CB 1.740 39.734 38.000 -0.010 0.000 1.264 5 I HN 0.616 nan 8.210 nan 0.000 0.438 6 N N 4.699 123.396 118.700 -0.006 0.000 2.719 6 N HA 0.163 4.906 4.740 0.005 0.000 0.243 6 N C 1.379 176.884 175.510 -0.009 0.000 1.104 6 N CA -0.147 52.900 53.050 -0.005 0.000 0.981 6 N CB 1.263 39.746 38.487 -0.006 0.000 1.290 6 N HN 0.848 nan 8.380 nan 0.000 0.513 7 G N 1.675 110.470 108.800 -0.008 0.000 2.517 7 G HA2 -0.360 3.603 3.960 0.005 0.000 0.222 7 G HA3 -0.360 3.603 3.960 0.005 0.000 0.222 7 G C 1.262 176.139 174.900 -0.039 0.000 1.109 7 G CA 0.939 46.020 45.100 -0.032 0.000 0.746 7 G HN 0.676 nan 8.290 nan 0.000 0.576 8 E N 0.040 120.226 120.200 -0.023 0.000 2.204 8 E HA -0.138 4.214 4.350 0.005 0.000 0.195 8 E C 2.022 178.610 176.600 -0.020 0.000 0.990 8 E CA 1.030 57.417 56.400 -0.022 0.000 0.821 8 E CB -0.224 29.469 29.700 -0.013 0.000 0.750 8 E HN 0.457 nan 8.360 nan 0.000 0.477 9 Q N 0.365 120.154 119.800 -0.017 0.000 2.403 9 Q HA 0.105 4.448 4.340 0.005 0.000 0.203 9 Q C 0.333 176.324 176.000 -0.015 0.000 0.932 9 Q CA 0.183 55.978 55.803 -0.013 0.000 0.945 9 Q CB 0.423 29.156 28.738 -0.009 0.000 1.045 9 Q HN 0.340 nan 8.270 nan 0.000 0.511 10 I N 1.687 122.243 120.570 -0.024 0.000 2.496 10 I HA 0.028 4.200 4.170 0.005 0.000 0.285 10 I C 1.244 177.346 176.117 -0.025 0.000 1.080 10 I CA 0.350 61.635 61.300 -0.026 0.000 1.404 10 I CB 0.832 38.805 38.000 -0.043 0.000 1.403 10 I HN 0.036 nan 8.210 nan 0.000 0.539 11 R N 3.138 123.629 120.500 -0.014 0.000 2.487 11 R HA 0.206 4.549 4.340 0.005 0.000 0.272 11 R C 0.059 176.355 176.300 -0.008 0.000 0.928 11 R CA 0.112 56.205 56.100 -0.012 0.000 1.077 11 R CB 0.538 30.835 30.300 -0.005 0.000 1.265 11 R HN 0.821 nan 8.270 nan 0.000 0.537 12 S N -1.595 114.103 115.700 -0.003 0.000 2.643 12 S HA 0.170 4.643 4.470 0.005 0.000 0.266 12 S C 0.459 175.071 174.600 0.019 0.000 1.130 12 S CA -0.761 57.444 58.200 0.008 0.000 0.817 12 S CB 0.339 63.551 63.200 0.019 0.000 1.107 12 S HN -0.118 nan 8.310 nan 0.000 0.471 13 I N 2.355 122.949 120.570 0.039 0.000 2.226 13 I HA -0.095 4.078 4.170 0.005 0.000 0.245 13 I C 2.566 178.768 176.117 0.142 0.000 1.100 13 I CA 2.693 64.035 61.300 0.070 0.000 1.374 13 I CB -0.724 37.339 38.000 0.105 0.000 1.057 13 I HN 0.878 nan 8.210 nan 0.000 0.413 14 S N -0.496 115.293 115.700 0.149 0.000 2.399 14 S HA -0.205 4.267 4.470 0.005 0.000 0.231 14 S C 1.831 176.518 174.600 0.145 0.000 1.022 14 S CA 1.348 59.657 58.200 0.182 0.000 0.983 14 S CB -0.822 62.441 63.200 0.104 0.000 0.803 14 S HN 0.465 nan 8.310 nan 0.000 0.480 15 D N 1.647 122.095 120.400 0.080 0.000 2.123 15 D HA -0.007 4.635 4.640 0.005 0.000 0.196 15 D C 1.860 178.189 176.300 0.049 0.000 0.992 15 D CA 0.910 54.942 54.000 0.053 0.000 0.833 15 D CB -0.421 40.393 40.800 0.023 0.000 0.954 15 D HN 0.324 nan 8.370 nan 0.000 0.455 16 L N 0.029 121.265 121.223 0.021 0.000 2.017 16 L HA -0.205 4.138 4.340 0.005 0.000 0.208 16 L C 2.440 179.301 176.870 -0.015 0.000 1.073 16 L CA 1.228 56.051 54.840 -0.028 0.000 0.745 16 L CB -0.270 41.728 42.059 -0.101 0.000 0.894 16 L HN 0.276 nan 8.230 nan 0.000 0.432 17 H N -0.404 118.745 119.070 0.132 0.000 2.353 17 H HA -0.169 4.390 4.556 0.004 0.000 0.300 17 H C 2.243 177.685 175.328 0.190 0.000 1.090 17 H CA 1.515 57.694 56.048 0.219 0.000 1.327 17 H CB 0.005 29.919 29.762 0.252 0.000 1.383 17 H HN 0.484 nan 8.280 nan 0.000 0.508 18 Q N -0.453 119.490 119.800 0.238 0.000 2.230 18 Q HA -0.064 4.279 4.340 0.005 0.000 0.202 18 Q C 2.165 178.210 176.000 0.075 0.000 0.963 18 Q CA 1.439 57.333 55.803 0.150 0.000 0.866 18 Q CB 0.181 28.984 28.738 0.109 0.000 0.931 18 Q HN 0.315 nan 8.270 nan 0.000 0.452 19 T N 1.110 115.699 114.554 0.058 0.000 2.770 19 T HA -0.058 4.295 4.350 0.005 0.000 0.263 19 T C 1.803 176.511 174.700 0.013 0.000 1.039 19 T CA 0.777 62.892 62.100 0.025 0.000 1.142 19 T CB -0.153 68.725 68.868 0.015 0.000 0.868 19 T HN 0.169 nan 8.240 nan 0.000 0.435 20 L N 0.928 122.167 121.223 0.027 0.000 2.079 20 L HA -0.124 4.219 4.340 0.005 0.000 0.210 20 L C 2.688 179.511 176.870 -0.078 0.000 1.081 20 L CA 1.376 56.223 54.840 0.011 0.000 0.752 20 L CB -0.516 41.583 42.059 0.068 0.000 0.896 20 L HN 0.236 nan 8.230 nan 0.000 0.433 21 K N 0.594 120.934 120.400 -0.101 0.000 2.032 21 K HA -0.272 4.051 4.320 0.005 0.000 0.209 21 K C 2.254 178.799 176.600 -0.092 0.000 1.048 21 K CA 1.733 57.916 56.287 -0.173 0.000 0.927 21 K CB 0.071 32.554 32.500 -0.030 0.000 0.712 21 K HN -0.042 nan 8.250 nan 0.000 0.441 22 K N 0.968 121.343 120.400 -0.042 0.000 2.007 22 K HA -0.069 4.254 4.320 0.005 0.000 0.206 22 K C 1.929 178.509 176.600 -0.034 0.000 1.047 22 K CA 1.550 57.819 56.287 -0.031 0.000 0.937 22 K CB -0.034 32.457 32.500 -0.014 0.000 0.718 22 K HN 0.114 nan 8.250 nan 0.000 0.438 23 E N 0.210 120.392 120.200 -0.029 0.000 2.204 23 E HA -0.104 4.249 4.350 0.005 0.000 0.195 23 E C 1.536 178.117 176.600 -0.033 0.000 0.990 23 E CA 0.947 57.331 56.400 -0.027 0.000 0.821 23 E CB 0.082 29.769 29.700 -0.021 0.000 0.750 23 E HN 0.350 nan 8.360 nan 0.000 0.477 24 L N -0.403 120.793 121.223 -0.045 0.000 2.640 24 L HA 0.313 4.656 4.340 0.005 0.000 0.230 24 L C 0.609 177.436 176.870 -0.071 0.000 1.123 24 L CA 0.051 54.861 54.840 -0.051 0.000 0.900 24 L CB 0.106 42.140 42.059 -0.042 0.000 1.146 24 L HN -0.087 nan 8.230 nan 0.000 0.484 25 A N 0.870 123.649 122.820 -0.068 0.000 2.667 25 A HA -0.189 4.133 4.320 0.005 0.000 0.298 25 A C 0.366 177.903 177.584 -0.079 0.000 1.483 25 A CA 0.407 52.407 52.037 -0.062 0.000 0.738 25 A CB -2.272 16.700 19.000 -0.048 0.000 1.067 25 A HN 0.327 nan 8.150 nan 0.000 0.451 26 L N -0.739 120.410 121.223 -0.123 0.000 2.475 26 L HA 0.492 4.834 4.340 0.005 0.000 0.250 26 L C 1.400 178.239 176.870 -0.051 0.000 1.224 26 L CA -0.082 54.666 54.840 -0.153 0.000 0.821 26 L CB 0.424 42.230 42.059 -0.421 0.000 1.141 26 L HN 0.799 nan 8.230 nan 0.000 0.494 27 A N 0.526 123.359 122.820 0.022 0.000 2.483 27 A HA 0.005 4.328 4.320 0.005 0.000 0.238 27 A C 1.087 178.725 177.584 0.090 0.000 1.070 27 A CA -0.144 51.945 52.037 0.088 0.000 0.770 27 A CB 0.327 19.418 19.000 0.150 0.000 1.008 27 A HN 0.830 nan 8.150 nan 0.000 0.497 28 E N 0.977 121.198 120.200 0.035 0.000 2.171 28 E HA -0.223 4.130 4.350 0.005 0.000 0.197 28 E C 0.318 176.734 176.600 -0.307 0.000 0.997 28 E CA 2.240 58.547 56.400 -0.156 0.000 0.810 28 E CB -0.354 29.194 29.700 -0.254 0.000 0.738 28 E HN 0.769 nan 8.360 nan 0.000 0.467 29 Y N -0.885 119.460 120.300 0.075 0.000 2.658 29 Y HA 0.166 4.718 4.550 0.003 0.000 0.276 29 Y C -0.317 175.629 175.900 0.077 0.000 1.167 29 Y CA -0.743 57.392 58.100 0.058 0.000 1.230 29 Y CB -0.483 37.993 38.460 0.027 0.000 1.144 29 Y HN -0.039 nan 8.280 nan 0.000 0.529 30 Y N 1.076 121.421 120.300 0.075 0.000 2.987 30 Y HA -0.010 4.542 4.550 0.004 0.000 0.339 30 Y C 1.515 177.428 175.900 0.022 0.000 1.272 30 Y CA 0.317 58.444 58.100 0.045 0.000 1.562 30 Y CB 0.859 39.336 38.460 0.028 0.000 1.253 30 Y HN 0.295 nan 8.280 nan 0.000 0.604 31 G N 3.080 111.498 108.800 -0.637 0.000 2.534 31 G HA2 -0.117 3.845 3.960 0.005 0.000 0.217 31 G HA3 -0.117 3.845 3.960 0.005 0.000 0.217 31 G C 0.167 174.635 174.900 -0.721 0.000 1.128 31 G CA 0.457 45.218 45.100 -0.564 0.000 0.784 31 G HN 0.928 nan 8.290 nan 0.000 0.542 32 E N -0.410 119.010 120.200 -1.300 0.000 2.320 32 E HA -0.226 4.127 4.350 0.005 0.000 0.234 32 E C -0.426 175.509 176.600 -1.109 0.000 1.183 32 E CA 0.647 56.517 56.400 -0.883 0.000 0.713 32 E CB -1.969 27.553 29.700 -0.296 0.000 1.226 32 E HN 0.816 nan 8.360 nan 0.000 0.382 33 N N -1.798 116.302 118.700 -1.000 0.000 2.708 33 N HA 0.290 5.033 4.740 0.005 0.000 0.257 33 N C 0.164 175.542 175.510 -0.220 0.000 1.373 33 N CA -0.980 51.729 53.050 -0.569 0.000 0.843 33 N CB 0.332 38.643 38.487 -0.293 0.000 1.503 33 N HN -0.107 nan 8.380 nan 0.000 0.504 34 L N 0.342 121.570 121.223 0.009 0.000 2.081 34 L HA -0.140 4.203 4.340 0.005 0.000 0.212 34 L C 1.189 178.077 176.870 0.030 0.000 1.080 34 L CA 1.771 56.666 54.840 0.092 0.000 0.754 34 L CB -1.219 40.886 42.059 0.077 0.000 0.893 34 L HN 0.699 nan 8.230 nan 0.000 0.433 35 D N -0.765 119.622 120.400 -0.022 0.000 2.123 35 D HA -0.087 4.555 4.640 0.005 0.000 0.200 35 D C 2.174 178.461 176.300 -0.023 0.000 0.976 35 D CA 1.399 55.385 54.000 -0.023 0.000 0.831 35 D CB 0.096 40.874 40.800 -0.037 0.000 0.974 35 D HN 0.307 nan 8.370 nan 0.000 0.469 36 A N 0.972 123.744 122.820 -0.079 0.000 1.972 36 A HA -0.102 4.221 4.320 0.005 0.000 0.219 36 A C 1.372 179.043 177.584 0.144 0.000 1.169 36 A CA 0.442 52.438 52.037 -0.068 0.000 0.635 36 A CB -0.499 18.271 19.000 -0.383 0.000 0.810 36 A HN 0.202 nan 8.150 nan 0.000 0.446 40 A N 1.024 123.901 122.820 0.094 0.000 1.968 40 A HA -0.021 4.302 4.320 0.005 0.000 0.217 40 A C 2.021 179.623 177.584 0.030 0.000 1.169 40 A CA 1.038 53.120 52.037 0.074 0.000 0.638 40 A CB -0.228 18.826 19.000 0.090 0.000 0.812 40 A HN 0.123 nan 8.150 nan 0.000 0.446 41 L N 0.273 121.515 121.223 0.032 0.000 2.056 41 L HA -0.097 4.246 4.340 0.005 0.000 0.207 41 L C 2.915 179.879 176.870 0.157 0.000 1.078 41 L CA 2.565 57.456 54.840 0.085 0.000 0.749 41 L CB -1.176 40.905 42.059 0.036 0.000 0.901 41 L HN 0.632 nan 8.230 nan 0.000 0.433 42 T N -4.018 110.597 114.554 0.101 0.000 3.023 42 T HA 0.260 4.612 4.350 0.005 0.000 0.266 42 T C 0.916 175.670 174.700 0.089 0.000 1.093 42 T CA 0.524 62.686 62.100 0.104 0.000 1.129 42 T CB -0.158 68.747 68.868 0.061 0.000 0.899 42 T HN 0.292 nan 8.240 nan 0.000 0.491 46 E N 2.045 122.015 120.200 -0.384 0.000 2.191 46 E HA 0.631 4.984 4.350 0.005 0.000 0.278 46 E C -1.753 174.573 176.600 -0.457 0.000 0.972 46 E CA -0.572 55.634 56.400 -0.323 0.000 0.804 46 E CB 1.931 31.548 29.700 -0.139 0.000 1.110 46 E HN 0.544 nan 8.360 nan 0.000 0.394 47 Y N 1.121 121.434 120.300 0.022 0.000 2.457 47 Y HA 0.323 4.875 4.550 0.004 0.000 0.333 47 Y C -1.804 174.106 175.900 0.015 0.000 1.119 47 Y CA -2.669 55.444 58.100 0.023 0.000 1.143 47 Y CB 0.258 38.733 38.460 0.025 0.000 1.230 47 Y HN 0.413 nan 8.280 nan 0.000 0.469 48 P HA 0.189 nan 4.420 nan 0.000 0.268 48 P C -1.395 176.000 177.300 0.158 0.000 1.204 48 P CA -0.215 62.994 63.100 0.181 0.000 0.768 48 P CB 0.480 32.236 31.700 0.093 0.000 0.842 49 L N 4.486 125.845 121.223 0.226 0.000 2.356 49 L HA 0.507 4.849 4.340 0.005 0.000 0.277 49 L C -1.196 175.727 176.870 0.088 0.000 0.996 49 L CA -0.590 54.341 54.840 0.151 0.000 0.822 49 L CB 1.954 44.153 42.059 0.234 0.000 1.256 49 L HN 0.096 nan 8.230 nan 0.000 0.413 50 V N 5.923 125.854 119.914 0.029 0.000 2.417 50 V HA 0.516 4.639 4.120 0.005 0.000 0.291 50 V C -0.691 175.373 176.094 -0.050 0.000 1.024 50 V CA -0.555 61.739 62.300 -0.009 0.000 0.861 50 V CB 1.579 33.395 31.823 -0.012 0.000 0.985 50 V HN 0.685 nan 8.190 nan 0.000 0.436 51 L N 4.876 126.037 121.223 -0.104 0.000 2.342 51 L HA 0.638 4.981 4.340 0.005 0.000 0.276 51 L C -0.210 176.572 176.870 -0.145 0.000 0.997 51 L CA 0.233 54.965 54.840 -0.179 0.000 0.838 51 L CB 1.391 43.210 42.059 -0.400 0.000 1.224 51 L HN 0.833 nan 8.230 nan 0.000 0.416 55 Q N 1.367 121.205 119.800 0.062 0.000 2.451 55 Q HA -0.254 4.089 4.340 0.005 0.000 0.305 55 Q C 0.267 176.297 176.000 0.051 0.000 1.345 55 Q CA 0.926 56.758 55.803 0.048 0.000 0.854 55 Q CB -1.436 27.308 28.738 0.011 0.000 1.162 55 Q HN 0.726 nan 8.270 nan 0.000 0.440 56 F N 1.574 121.513 119.950 -0.018 0.000 2.120 56 F HA -0.259 4.270 4.527 0.004 0.000 0.300 56 F C 2.150 177.944 175.800 -0.009 0.000 1.095 56 F CA 2.454 60.444 58.000 -0.016 0.000 1.249 56 F CB 0.161 39.150 39.000 -0.018 0.000 0.995 56 F HN 0.271 nan 8.300 nan 0.000 0.480 57 E N 0.348 120.561 120.200 0.023 0.000 2.110 57 E HA -0.222 4.131 4.350 0.005 0.000 0.193 57 E C 2.136 178.653 176.600 -0.139 0.000 0.988 57 E CA 1.676 58.041 56.400 -0.058 0.000 0.804 57 E CB -0.452 29.281 29.700 0.055 0.000 0.745 57 E HN 0.608 nan 8.360 nan 0.000 0.458 58 Q N -0.279 119.462 119.800 -0.099 0.000 2.084 58 Q HA -0.123 4.219 4.340 0.005 0.000 0.202 58 Q C 2.253 178.170 176.000 -0.140 0.000 0.978 58 Q CA 1.847 57.596 55.803 -0.091 0.000 0.844 58 Q CB -0.168 28.538 28.738 -0.053 0.000 0.898 58 Q HN 0.435 nan 8.270 nan 0.000 0.426 59 S N 0.423 116.000 115.700 -0.206 0.000 2.423 59 S HA -0.081 4.392 4.470 0.005 0.000 0.231 59 S C 1.831 176.265 174.600 -0.278 0.000 1.014 59 S CA 0.613 58.681 58.200 -0.220 0.000 0.965 59 S CB -0.010 63.051 63.200 -0.231 0.000 0.785 59 S HN 0.106 nan 8.310 nan 0.000 0.495 60 K N 1.550 121.707 120.400 -0.404 0.000 2.025 60 K HA -0.027 4.296 4.320 0.005 0.000 0.207 60 K C 2.374 178.873 176.600 -0.168 0.000 1.049 60 K CA 1.554 57.629 56.287 -0.353 0.000 0.933 60 K CB -0.464 31.779 32.500 -0.429 0.000 0.714 60 K HN 0.605 nan 8.250 nan 0.000 0.438 61 Q N 0.118 119.839 119.800 -0.131 0.000 2.084 61 Q HA -0.060 4.283 4.340 0.005 0.000 0.202 61 Q C 1.807 177.768 176.000 -0.064 0.000 0.978 61 Q CA 0.784 56.542 55.803 -0.075 0.000 0.844 61 Q CB 0.014 28.718 28.738 -0.056 0.000 0.898 61 Q HN 0.165 nan 8.270 nan 0.000 0.426 62 L N 0.999 122.178 121.223 -0.074 0.000 2.622 62 L HA -0.015 4.328 4.340 0.005 0.000 0.233 62 L C 1.376 178.217 176.870 -0.048 0.000 1.156 62 L CA 1.316 56.124 54.840 -0.054 0.000 0.866 62 L CB -0.718 41.310 42.059 -0.053 0.000 0.980 62 L HN 0.393 nan 8.230 nan 0.000 0.448 63 T N -5.446 109.072 114.554 -0.060 0.000 3.231 63 T HA 0.151 4.504 4.350 0.005 0.000 0.292 63 T C 0.442 175.125 174.700 -0.029 0.000 1.001 63 T CA -0.389 61.686 62.100 -0.041 0.000 0.920 63 T CB 0.389 69.225 68.868 -0.053 0.000 1.140 63 T HN 0.029 nan 8.240 nan 0.000 0.525 64 E N 2.557 122.739 120.200 -0.030 0.000 2.228 64 E HA -0.257 4.096 4.350 0.005 0.000 0.213 64 E C 0.300 176.892 176.600 -0.014 0.000 1.282 64 E CA 0.819 57.208 56.400 -0.018 0.000 0.707 64 E CB -2.533 27.163 29.700 -0.006 0.000 1.150 64 E HN 0.922 nan 8.360 nan 0.000 0.362 65 N N -2.642 116.039 118.700 -0.031 0.000 2.815 65 N HA -0.300 4.443 4.740 0.005 0.000 0.247 65 N C 1.250 176.760 175.510 -0.000 0.000 1.030 65 N CA 0.611 53.649 53.050 -0.019 0.000 0.881 65 N CB -1.146 37.346 38.487 0.009 0.000 1.134 65 N HN 0.518 nan 8.380 nan 0.000 0.582 66 G N 0.643 109.440 108.800 -0.005 0.000 2.432 66 G HA2 -0.066 3.897 3.960 0.005 0.000 0.219 66 G HA3 -0.066 3.897 3.960 0.005 0.000 0.219 66 G C 1.579 176.493 174.900 0.024 0.000 1.135 66 G CA 1.167 46.279 45.100 0.019 0.000 0.767 66 G HN 0.535 nan 8.290 nan 0.000 0.550 67 A N 0.692 123.498 122.820 -0.024 0.000 2.032 67 A HA -0.079 4.244 4.320 0.005 0.000 0.221 67 A C 2.146 179.817 177.584 0.145 0.000 1.165 67 A CA 2.247 54.277 52.037 -0.011 0.000 0.645 67 A CB -0.330 18.533 19.000 -0.229 0.000 0.807 67 A HN 0.403 nan 8.150 nan 0.000 0.453 68 E N 0.247 120.536 120.200 0.149 0.000 2.106 68 E HA -0.082 4.271 4.350 0.005 0.000 0.192 68 E C 2.152 178.854 176.600 0.171 0.000 0.984 68 E CA 1.571 58.116 56.400 0.242 0.000 0.806 68 E CB -0.268 29.542 29.700 0.183 0.000 0.750 68 E HN 0.511 nan 8.360 nan 0.000 0.458 69 S N -0.849 114.924 115.700 0.122 0.000 2.387 69 S HA -0.071 4.402 4.470 0.005 0.000 0.226 69 S C 1.994 176.667 174.600 0.121 0.000 1.026 69 S CA 0.908 59.170 58.200 0.104 0.000 0.972 69 S CB -0.152 63.099 63.200 0.084 0.000 0.814 69 S HN 0.133 nan 8.310 nan 0.000 0.477 70 V N 2.023 122.015 119.914 0.130 0.000 2.343 70 V HA -0.121 4.002 4.120 0.005 0.000 0.247 70 V C 2.235 178.493 176.094 0.273 0.000 1.051 70 V CA 1.452 63.841 62.300 0.149 0.000 1.036 70 V CB -0.567 31.306 31.823 0.084 0.000 0.654 70 V HN 0.390 nan 8.190 nan 0.000 0.451 71 L N -0.257 121.137 121.223 0.285 0.000 2.083 71 L HA -0.145 4.197 4.340 0.005 0.000 0.209 71 L C 2.387 179.400 176.870 0.238 0.000 1.083 71 L CA 1.867 56.889 54.840 0.304 0.000 0.752 71 L CB -0.814 41.382 42.059 0.229 0.000 0.899 71 L HN 0.228 nan 8.230 nan 0.000 0.433 72 Q N -0.509 119.388 119.800 0.162 0.000 2.135 72 Q HA -0.141 4.202 4.340 0.005 0.000 0.204 72 Q C 2.313 178.369 176.000 0.093 0.000 0.981 72 Q CA 1.841 57.709 55.803 0.108 0.000 0.856 72 Q CB -0.427 28.360 28.738 0.081 0.000 0.902 72 Q HN 0.511 nan 8.270 nan 0.000 0.425 73 V N 0.261 120.221 119.914 0.076 0.000 2.343 73 V HA -0.244 3.879 4.120 0.005 0.000 0.247 73 V C 2.013 178.081 176.094 -0.044 0.000 1.051 73 V CA 1.643 63.930 62.300 -0.021 0.000 1.036 73 V CB -0.702 31.056 31.823 -0.108 0.000 0.654 73 V HN 0.201 nan 8.190 nan 0.000 0.451 74 F N 0.334 120.318 119.950 0.056 0.000 2.186 74 F HA -0.091 4.439 4.527 0.004 0.000 0.299 74 F C 2.578 178.393 175.800 0.025 0.000 1.090 74 F CA 1.430 59.460 58.000 0.050 0.000 1.307 74 F CB -0.440 38.587 39.000 0.045 0.000 1.019 74 F HN -0.011 nan 8.300 nan 0.000 0.489 75 R N 0.025 120.643 120.500 0.197 0.000 2.115 75 R HA -0.129 4.214 4.340 0.005 0.000 0.230 75 R C 1.976 178.311 176.300 0.059 0.000 1.111 75 R CA 1.339 57.498 56.100 0.100 0.000 0.976 75 R CB -0.394 29.945 30.300 0.065 0.000 0.870 75 R HN 0.355 nan 8.270 nan 0.000 0.445 76 E N 0.592 120.823 120.200 0.051 0.000 2.072 76 E HA -0.127 4.226 4.350 0.005 0.000 0.191 76 E C 2.017 178.625 176.600 0.013 0.000 0.985 76 E CA 1.131 57.545 56.400 0.024 0.000 0.801 76 E CB -0.041 29.670 29.700 0.017 0.000 0.750 76 E HN 0.335 nan 8.360 nan 0.000 0.452 77 A N 1.234 124.065 122.820 0.018 0.000 1.933 77 A HA -0.239 4.083 4.320 0.005 0.000 0.218 77 A C 2.017 179.587 177.584 -0.022 0.000 1.175 77 A CA 1.676 53.714 52.037 0.002 0.000 0.628 77 A CB -0.328 18.688 19.000 0.027 0.000 0.814 77 A HN 0.059 nan 8.150 nan 0.000 0.444 78 K N -0.320 120.085 120.400 0.008 0.000 2.057 78 K HA -0.010 4.313 4.320 0.005 0.000 0.206 78 K C 2.121 178.706 176.600 -0.024 0.000 1.050 78 K CA 1.151 57.429 56.287 -0.015 0.000 0.935 78 K CB -0.333 32.178 32.500 0.020 0.000 0.715 78 K HN 0.345 nan 8.250 nan 0.000 0.439 79 A N 1.289 124.104 122.820 -0.008 0.000 1.940 79 A HA -0.148 4.175 4.320 0.005 0.000 0.219 79 A C 1.543 179.115 177.584 -0.020 0.000 1.176 79 A CA 1.538 53.569 52.037 -0.011 0.000 0.631 79 A CB -0.350 18.649 19.000 -0.002 0.000 0.814 79 A HN 0.356 nan 8.150 nan 0.000 0.446 80 E N -1.194 118.992 120.200 -0.024 0.000 2.512 80 E HA 0.174 4.527 4.350 0.005 0.000 0.195 80 E C 1.131 177.702 176.600 -0.048 0.000 1.083 80 E CA 0.626 57.009 56.400 -0.029 0.000 0.873 80 E CB -0.142 29.544 29.700 -0.023 0.000 0.897 80 E HN 0.807 nan 8.360 nan 0.000 0.514 81 G N 0.949 109.711 108.800 -0.063 0.000 2.179 81 G HA2 -0.255 3.708 3.960 0.005 0.000 0.220 81 G HA3 -0.255 3.708 3.960 0.005 0.000 0.220 81 G C 0.493 175.301 174.900 -0.154 0.000 0.990 81 G CA -0.051 44.998 45.100 -0.085 0.000 0.646 81 G HN 0.470 nan 8.290 nan 0.000 0.517 82 A N 0.407 123.096 122.820 -0.218 0.000 2.477 82 A HA 0.491 4.814 4.320 0.005 0.000 0.246 82 A C 0.398 177.753 177.584 -0.382 0.000 1.078 82 A CA 0.636 52.390 52.037 -0.473 0.000 0.770 82 A CB 0.368 19.030 19.000 -0.564 0.000 1.011 82 A HN 0.363 nan 8.150 nan 0.000 0.494 83 D N 2.421 122.553 120.400 -0.447 0.000 2.508 83 D HA 0.350 4.993 4.640 0.005 0.000 0.224 83 D C -0.500 175.784 176.300 -0.026 0.000 1.171 83 D CA 0.355 54.260 54.000 -0.157 0.000 1.006 83 D CB -0.606 40.162 40.800 -0.054 0.000 1.073 83 D HN 0.372 nan 8.370 nan 0.000 0.513 84 I N 1.449 122.013 120.570 -0.009 0.000 2.509 84 I HA 0.266 4.438 4.170 0.005 0.000 0.293 84 I C 0.069 176.206 176.117 0.034 0.000 1.020 84 I CA -0.697 60.654 61.300 0.085 0.000 1.088 84 I CB 2.458 40.550 38.000 0.154 0.000 1.267 84 I HN -0.067 nan 8.210 nan 0.000 0.430 85 T N 6.492 121.058 114.554 0.021 0.000 2.812 85 T HA 0.624 4.977 4.350 0.005 0.000 0.282 85 T C -0.361 174.310 174.700 -0.048 0.000 0.990 85 T CA -0.315 61.777 62.100 -0.013 0.000 0.960 85 T CB 1.117 69.978 68.868 -0.011 0.000 0.948 85 T HN 0.247 nan 8.240 nan 0.000 0.438 86 I N 3.777 124.306 120.570 -0.069 0.000 2.378 86 I HA 0.489 4.662 4.170 0.005 0.000 0.291 86 I C -0.472 175.584 176.117 -0.102 0.000 0.992 86 I CA -0.751 60.479 61.300 -0.117 0.000 1.154 86 I CB 1.583 39.500 38.000 -0.139 0.000 1.315 86 I HN 0.473 nan 8.210 nan 0.000 0.448 87 I N 7.221 127.731 120.570 -0.100 0.000 2.354 87 I HA 0.305 4.478 4.170 0.005 0.000 0.286 87 I C -0.569 175.498 176.117 -0.082 0.000 1.007 87 I CA -0.403 60.851 61.300 -0.078 0.000 1.167 87 I CB 1.167 39.134 38.000 -0.055 0.000 1.320 87 I HN 0.344 nan 8.210 nan 0.000 0.458 88 L N 6.369 127.533 121.223 -0.098 0.000 2.314 88 L HA 0.384 4.726 4.340 0.005 0.000 0.275 88 L C 0.248 177.097 176.870 -0.035 0.000 1.068 88 L CA 0.005 54.783 54.840 -0.102 0.000 0.894 88 L CB 0.503 42.419 42.059 -0.237 0.000 1.275 88 L HN 0.568 nan 8.230 nan 0.000 0.432 89 S N 0.000 115.705 115.700 0.008 0.000 2.498 89 S HA 0.000 4.473 4.470 0.005 0.000 0.327 89 S CA 0.000 58.214 58.200 0.023 0.000 1.107 89 S CB 0.000 63.208 63.200 0.013 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517