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 3dl3_1_E DATA FIRST_RESID 2 DATA SEQUENCE SHLRIPKNWT IQRSTPFFTK DNVPEALLTH HNTAVDVFGQ ICVXEGVVTY DATA SEQUENCE YGFANSEATE PEIKVVINAG QFATSPPQYW HRIELSDDAQ FNINFWSDQD DATA SEQUENCE KSGKKXFNTK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.456 174.600 -0.240 0.000 1.055 2 S CA 0.000 58.066 58.200 -0.223 0.000 1.107 2 S CB 0.000 63.040 63.200 -0.266 0.000 0.593 3 H N 0.555 119.508 119.070 -0.196 0.000 2.690 3 H HA 0.690 5.247 4.556 0.000 0.000 0.365 3 H C -0.320 174.904 175.328 -0.173 0.000 1.142 3 H CA -0.559 55.368 56.048 -0.201 0.000 1.417 3 H CB 0.202 29.827 29.762 -0.228 0.000 1.446 3 H HN 0.343 nan 8.280 nan 0.000 0.599 4 L N 2.658 123.854 121.223 -0.046 0.000 2.426 4 L HA 0.134 4.474 4.340 -0.000 0.000 0.271 4 L C 0.777 177.564 176.870 -0.138 0.000 1.169 4 L CA -0.136 54.654 54.840 -0.082 0.000 0.836 4 L CB 0.496 42.604 42.059 0.082 0.000 1.112 4 L HN 0.778 nan 8.230 nan 0.000 0.465 5 R N 4.350 124.715 120.500 -0.226 0.000 2.357 5 R HA 0.377 4.717 4.340 -0.000 0.000 0.296 5 R C -0.752 175.195 176.300 -0.589 0.000 1.052 5 R CA -0.317 55.605 56.100 -0.296 0.000 0.988 5 R CB 0.163 30.329 30.300 -0.223 0.000 1.025 5 R HN 0.526 nan 8.270 nan 0.000 0.469 6 I N 4.762 124.853 120.570 -0.798 0.000 2.352 6 I HA 0.179 4.349 4.170 -0.000 0.000 0.290 6 I C -1.711 173.960 176.117 -0.743 0.000 1.036 6 I CA -2.233 58.381 61.300 -1.145 0.000 1.336 6 I CB 1.149 38.346 38.000 -1.339 0.000 1.407 6 I HN 0.329 nan 8.210 nan 0.000 0.497 7 P HA -0.014 nan 4.420 nan 0.000 0.266 7 P C 0.308 177.509 177.300 -0.165 0.000 1.186 7 P CA -0.022 62.876 63.100 -0.337 0.000 0.767 7 P CB 0.533 32.116 31.700 -0.196 0.000 0.820 8 K N 1.752 122.123 120.400 -0.048 0.000 2.281 8 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 8 K C 1.363 178.035 176.600 0.120 0.000 1.046 8 K CA 1.336 57.629 56.287 0.009 0.000 0.938 8 K CB -0.253 32.254 32.500 0.011 0.000 0.737 8 K HN 0.554 nan 8.250 nan 0.000 0.458 9 N N -0.225 118.609 118.700 0.225 0.000 2.373 9 N HA -0.084 4.656 4.740 -0.000 0.000 0.181 9 N C 0.089 175.820 175.510 0.367 0.000 1.082 9 N CA 0.125 53.329 53.050 0.256 0.000 0.885 9 N CB -0.131 38.485 38.487 0.215 0.000 0.977 9 N HN 0.019 nan 8.380 nan 0.000 0.462 10 W N 2.514 123.883 121.300 0.115 0.000 2.079 10 W HA 0.327 4.987 4.660 -0.001 0.000 0.354 10 W C 0.983 177.743 176.519 0.401 0.000 1.302 10 W CA 0.080 57.562 57.345 0.229 0.000 1.281 10 W CB 0.198 29.794 29.460 0.226 0.000 1.165 10 W HN -0.032 nan 8.180 nan 0.000 0.603 11 T N -1.438 113.498 114.554 0.637 0.000 2.883 11 T HA 0.604 4.954 4.350 -0.000 0.000 0.301 11 T C -0.732 174.010 174.700 0.069 0.000 1.158 11 T CA -1.042 61.290 62.100 0.386 0.000 1.007 11 T CB 1.066 70.019 68.868 0.141 0.000 1.186 11 T HN 0.254 nan 8.240 nan 0.000 0.499 12 I N 2.592 122.831 120.570 -0.551 0.000 2.517 12 I HA 0.127 4.297 4.170 -0.000 0.000 0.285 12 I C 1.325 177.290 176.117 -0.254 0.000 1.106 12 I CA -0.217 60.654 61.300 -0.715 0.000 1.402 12 I CB 1.119 38.532 38.000 -0.978 0.000 1.399 12 I HN 0.725 nan 8.210 nan 0.000 0.535 13 Q N 4.929 124.672 119.800 -0.094 0.000 2.259 13 Q HA 0.207 4.547 4.340 -0.000 0.000 0.201 13 Q C 0.340 176.340 176.000 -0.000 0.000 0.938 13 Q CA 1.044 56.840 55.803 -0.012 0.000 0.872 13 Q CB 0.456 29.228 28.738 0.057 0.000 0.971 13 Q HN 0.578 nan 8.270 nan 0.000 0.494 14 R N -1.201 119.333 120.500 0.056 0.000 2.663 14 R HA 0.566 4.906 4.340 -0.000 0.000 0.267 14 R C -1.573 174.819 176.300 0.153 0.000 1.038 14 R CA -0.271 55.886 56.100 0.095 0.000 0.886 14 R CB 1.637 32.014 30.300 0.129 0.000 1.249 14 R HN -0.031 nan 8.270 nan 0.000 0.463 15 S N 1.246 116.985 115.700 0.064 0.000 2.672 15 S HA 0.255 4.725 4.470 -0.000 0.000 0.291 15 S C -0.521 174.062 174.600 -0.028 0.000 1.145 15 S CA -0.706 57.486 58.200 -0.012 0.000 1.013 15 S CB 1.804 64.916 63.200 -0.147 0.000 1.017 15 S HN 0.702 nan 8.310 nan 0.000 0.487 16 T N 1.857 116.407 114.554 -0.005 0.000 2.748 16 T HA 0.466 4.816 4.350 -0.000 0.000 0.304 16 T C -2.357 172.120 174.700 -0.371 0.000 1.041 16 T CA -0.978 61.063 62.100 -0.098 0.000 1.033 16 T CB 0.007 68.888 68.868 0.021 0.000 0.995 16 T HN 0.357 nan 8.240 nan 0.000 0.536 17 P HA 0.394 nan 4.420 nan 0.000 0.287 17 P C -0.546 176.238 177.300 -0.860 0.000 1.296 17 P CA -0.873 61.862 63.100 -0.609 0.000 0.811 17 P CB 0.444 31.887 31.700 -0.428 0.000 1.211 18 F N -0.407 119.232 119.950 -0.517 0.000 2.563 18 F HA 0.156 4.683 4.527 -0.000 0.000 0.363 18 F C 0.788 176.212 175.800 -0.627 0.000 1.123 18 F CA 1.152 58.863 58.000 -0.481 0.000 1.307 18 F CB -0.464 38.397 39.000 -0.232 0.000 1.115 18 F HN 0.072 nan 8.300 nan 0.000 0.592 19 F N 0.037 119.894 119.950 -0.156 0.000 2.579 19 F HA 0.653 5.180 4.527 -0.000 0.000 0.324 19 F C 0.293 176.035 175.800 -0.096 0.000 1.058 19 F CA -0.934 56.923 58.000 -0.239 0.000 0.944 19 F CB 2.005 40.672 39.000 -0.554 0.000 1.245 19 F HN 0.448 nan 8.300 nan 0.000 0.477 20 T N -2.150 112.552 114.554 0.247 0.000 2.804 20 T HA 0.348 4.698 4.350 -0.000 0.000 0.290 20 T C 0.490 175.308 174.700 0.197 0.000 1.099 20 T CA -0.816 61.404 62.100 0.201 0.000 1.011 20 T CB 1.830 70.771 68.868 0.122 0.000 1.291 20 T HN 0.335 nan 8.240 nan 0.000 0.523 21 K N 0.564 121.058 120.400 0.156 0.000 2.360 21 K HA -0.066 4.254 4.320 -0.000 0.000 0.201 21 K C 1.290 177.943 176.600 0.089 0.000 1.046 21 K CA 1.994 58.354 56.287 0.121 0.000 0.945 21 K CB -0.579 31.977 32.500 0.093 0.000 0.750 21 K HN 0.784 nan 8.250 nan 0.000 0.464 22 D N -1.658 118.793 120.400 0.086 0.000 2.389 22 D HA -0.049 4.591 4.640 -0.000 0.000 0.206 22 D C 0.687 177.029 176.300 0.069 0.000 1.055 22 D CA 0.111 54.150 54.000 0.066 0.000 0.856 22 D CB -0.127 40.707 40.800 0.057 0.000 0.957 22 D HN 0.230 nan 8.370 nan 0.000 0.509 23 N N 0.584 119.342 118.700 0.096 0.000 2.184 23 N HA -0.002 4.737 4.740 -0.000 0.000 0.234 23 N C -0.509 175.041 175.510 0.067 0.000 1.282 23 N CA -0.333 52.782 53.050 0.109 0.000 0.877 23 N CB 0.556 39.140 38.487 0.163 0.000 1.184 23 N HN 0.105 nan 8.380 nan 0.000 0.510 24 V N 3.367 123.267 119.914 -0.023 0.000 2.555 24 V HA 0.315 4.435 4.120 -0.000 0.000 0.286 24 V C -2.013 173.905 176.094 -0.292 0.000 1.044 24 V CA -1.494 60.624 62.300 -0.304 0.000 1.026 24 V CB 0.660 32.445 31.823 -0.064 0.000 0.981 24 V HN 0.120 nan 8.190 nan 0.000 0.480 25 P HA 0.068 nan 4.420 nan 0.000 0.263 25 P C 0.629 177.822 177.300 -0.179 0.000 1.195 25 P CA 0.024 62.966 63.100 -0.262 0.000 0.762 25 P CB 0.641 32.161 31.700 -0.299 0.000 0.799 26 E N 3.238 123.383 120.200 -0.093 0.000 2.333 26 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 26 E C 1.484 178.047 176.600 -0.062 0.000 1.010 26 E CA 1.521 57.887 56.400 -0.056 0.000 0.841 26 E CB -0.885 28.802 29.700 -0.022 0.000 0.757 26 E HN 0.510 nan 8.360 nan 0.000 0.508 27 A N 1.987 124.752 122.820 -0.092 0.000 1.902 27 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 27 A C 2.444 179.845 177.584 -0.304 0.000 1.181 27 A CA 1.127 53.103 52.037 -0.102 0.000 0.623 27 A CB -0.675 18.299 19.000 -0.044 0.000 0.818 27 A HN 0.251 nan 8.150 nan 0.000 0.443 28 L N -0.375 120.599 121.223 -0.416 0.000 2.141 28 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 28 L C 1.683 178.486 176.870 -0.112 0.000 1.094 28 L CA 0.413 54.943 54.840 -0.516 0.000 0.763 28 L CB -0.372 41.540 42.059 -0.245 0.000 0.908 28 L HN 0.286 nan 8.230 nan 0.000 0.437 29 L N -0.973 120.221 121.223 -0.047 0.000 2.610 29 L HA 0.053 4.393 4.340 -0.000 0.000 0.232 29 L C 1.106 178.025 176.870 0.081 0.000 1.149 29 L CA 0.854 55.714 54.840 0.033 0.000 0.872 29 L CB -1.479 40.589 42.059 0.015 0.000 0.992 29 L HN 0.196 nan 8.230 nan 0.000 0.447 30 T N -2.285 112.338 114.554 0.116 0.000 2.907 30 T HA 0.378 4.728 4.350 -0.000 0.000 0.290 30 T C -0.491 174.431 174.700 0.371 0.000 1.066 30 T CA -0.594 61.629 62.100 0.204 0.000 1.012 30 T CB 0.880 69.824 68.868 0.128 0.000 1.184 30 T HN 0.089 nan 8.240 nan 0.000 0.522 31 H N 3.705 122.865 119.070 0.151 0.000 3.157 31 H HA 0.262 4.818 4.556 0.000 0.000 0.299 31 H C 0.539 176.173 175.328 0.509 0.000 0.961 31 H CA 1.029 57.221 56.048 0.240 0.000 1.428 31 H CB -0.289 29.464 29.762 -0.014 0.000 1.459 31 H HN 0.521 nan 8.280 nan 0.000 0.566 32 H N 1.385 120.647 119.070 0.321 0.000 3.042 32 H HA 0.363 4.919 4.556 0.000 0.000 0.346 32 H C -1.117 173.940 175.328 -0.453 0.000 1.294 32 H CA -1.098 54.979 56.048 0.049 0.000 1.141 32 H CB 1.328 31.096 29.762 0.011 0.000 1.872 32 H HN 0.772 nan 8.280 nan 0.000 0.541 33 N N 0.057 118.332 118.700 -0.707 0.000 2.571 33 N HA 0.415 5.154 4.740 -0.000 0.000 0.273 33 N C -0.815 174.646 175.510 -0.082 0.000 1.340 33 N CA -0.704 51.996 53.050 -0.584 0.000 0.789 33 N CB 2.652 40.426 38.487 -1.188 0.000 1.514 33 N HN 0.717 nan 8.380 nan 0.000 0.499 34 T N -1.948 112.661 114.554 0.092 0.000 2.874 34 T HA 0.604 4.954 4.350 -0.000 0.000 0.281 34 T C 0.824 175.580 174.700 0.094 0.000 0.994 34 T CA -0.750 61.490 62.100 0.234 0.000 1.015 34 T CB 1.133 70.205 68.868 0.341 0.000 1.028 34 T HN 0.747 nan 8.240 nan 0.000 0.523 35 A N 1.446 124.331 122.820 0.109 0.000 2.307 35 A HA 0.374 4.694 4.320 -0.000 0.000 0.271 35 A C 1.927 179.548 177.584 0.062 0.000 1.188 35 A CA -0.092 51.973 52.037 0.046 0.000 0.810 35 A CB -0.540 18.472 19.000 0.019 0.000 1.123 35 A HN 0.964 nan 8.150 nan 0.000 0.509 36 V N -0.428 119.511 119.914 0.042 0.000 2.278 36 V HA -0.216 3.904 4.120 -0.000 0.000 0.251 36 V C 0.851 176.990 176.094 0.076 0.000 1.062 36 V CA 2.635 64.964 62.300 0.049 0.000 1.038 36 V CB -0.964 30.876 31.823 0.028 0.000 0.646 36 V HN 0.809 nan 8.190 nan 0.000 0.447 37 D N -0.975 119.470 120.400 0.074 0.000 2.891 37 D HA 0.414 5.053 4.640 -0.000 0.000 0.332 37 D C -0.771 175.637 176.300 0.179 0.000 1.369 37 D CA 0.134 54.180 54.000 0.076 0.000 0.827 37 D CB 0.991 41.734 40.800 -0.095 0.000 1.141 37 D HN 0.210 nan 8.370 nan 0.000 0.464 38 V N 1.066 121.171 119.914 0.318 0.000 2.540 38 V HA 0.460 4.580 4.120 -0.000 0.000 0.302 38 V C -0.768 175.659 176.094 0.556 0.000 1.035 38 V CA -0.904 61.690 62.300 0.490 0.000 0.873 38 V CB 1.816 33.867 31.823 0.379 0.000 0.992 38 V HN 0.010 nan 8.190 nan 0.000 0.428 39 F N 2.824 123.148 119.950 0.622 0.000 2.402 39 F HA 0.744 5.271 4.527 -0.001 0.000 0.355 39 F C 0.792 176.808 175.800 0.361 0.000 1.123 39 F CA -0.777 57.432 58.000 0.348 0.000 1.021 39 F CB 1.552 40.587 39.000 0.059 0.000 1.160 39 F HN 0.576 nan 8.300 nan 0.000 0.451 40 G N 3.766 112.893 108.800 0.545 0.000 2.372 40 G HA2 0.373 4.333 3.960 -0.000 0.000 0.283 40 G HA3 0.373 4.333 3.960 -0.000 0.000 0.283 40 G C -1.243 173.796 174.900 0.232 0.000 1.177 40 G CA -0.459 44.828 45.100 0.311 0.000 0.842 40 G HN 0.593 nan 8.290 nan 0.000 0.503 41 Q N 2.592 122.458 119.800 0.111 0.000 2.401 41 Q HA 0.362 4.702 4.340 -0.000 0.000 0.260 41 Q C -0.772 175.263 176.000 0.059 0.000 1.034 41 Q CA -0.601 55.239 55.803 0.062 0.000 0.737 41 Q CB 0.872 29.624 28.738 0.025 0.000 1.227 41 Q HN 0.540 nan 8.270 nan 0.000 0.488 42 I N 3.999 124.653 120.570 0.140 0.000 2.281 42 I HA 0.225 4.395 4.170 -0.000 0.000 0.293 42 I C -0.416 175.846 176.117 0.242 0.000 1.085 42 I CA -0.551 60.879 61.300 0.217 0.000 1.257 42 I CB 0.410 38.551 38.000 0.235 0.000 1.430 42 I HN 0.564 nan 8.210 nan 0.000 0.489 43 C N 6.504 125.951 119.300 0.245 0.000 2.347 43 C HA 0.552 5.012 4.460 -0.000 0.000 0.353 43 C C 0.873 176.045 174.990 0.304 0.000 1.273 43 C CA -0.659 58.514 59.018 0.258 0.000 1.861 43 C CB 0.325 28.169 27.740 0.172 0.000 2.420 43 C HN 0.502 nan 8.230 nan 0.000 0.542 47 G N -0.184 108.639 108.800 0.039 0.000 2.593 47 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.237 47 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.237 47 G C -0.967 173.959 174.900 0.044 0.000 1.312 47 G CA -0.266 44.862 45.100 0.047 0.000 0.896 47 G HN 0.621 nan 8.290 nan 0.000 0.574 48 V N -0.532 119.407 119.914 0.041 0.000 2.686 48 V HA 0.619 4.739 4.120 -0.000 0.000 0.306 48 V C -0.009 176.091 176.094 0.010 0.000 1.065 48 V CA -0.619 61.695 62.300 0.023 0.000 0.894 48 V CB 1.839 33.672 31.823 0.016 0.000 1.004 48 V HN 1.064 nan 8.190 nan 0.000 0.424 49 V N 3.471 123.374 119.914 -0.018 0.000 2.409 49 V HA 0.544 4.663 4.120 -0.000 0.000 0.291 49 V C 0.258 176.334 176.094 -0.030 0.000 1.020 49 V CA -0.453 61.804 62.300 -0.071 0.000 0.848 49 V CB 2.226 33.927 31.823 -0.203 0.000 0.990 49 V HN 1.024 nan 8.190 nan 0.000 0.430 50 T N 2.272 116.827 114.554 0.001 0.000 2.767 50 T HA 0.562 4.911 4.350 -0.000 0.000 0.284 50 T C -0.843 173.858 174.700 0.003 0.000 0.973 50 T CA -0.454 61.629 62.100 -0.028 0.000 0.996 50 T CB 0.769 69.620 68.868 -0.028 0.000 0.927 50 T HN 0.503 nan 8.240 nan 0.000 0.456 51 Y N 3.602 123.778 120.300 -0.207 0.000 2.320 51 Y HA 0.534 5.084 4.550 0.000 0.000 0.334 51 Y C -1.392 174.323 175.900 -0.308 0.000 1.055 51 Y CA -1.120 56.904 58.100 -0.127 0.000 1.143 51 Y CB 0.885 39.288 38.460 -0.096 0.000 1.193 51 Y HN 0.712 nan 8.280 nan 0.000 0.477 52 Y N 3.816 123.899 120.300 -0.361 0.000 2.376 52 Y HA 0.623 5.173 4.550 0.000 0.000 0.340 52 Y C 0.386 175.813 175.900 -0.788 0.000 0.965 52 Y CA -0.870 56.982 58.100 -0.413 0.000 1.078 52 Y CB 2.194 40.454 38.460 -0.333 0.000 1.193 52 Y HN 0.775 nan 8.280 nan 0.000 0.452 53 G N 2.440 110.935 108.800 -0.508 0.000 2.481 53 G HA2 0.717 4.677 3.960 -0.000 0.000 0.315 53 G HA3 0.717 4.677 3.960 -0.000 0.000 0.315 53 G C -1.758 172.647 174.900 -0.824 0.000 1.231 53 G CA -0.609 44.213 45.100 -0.463 0.000 0.968 53 G HN 0.397 nan 8.290 nan 0.000 0.482 54 F N 0.051 119.897 119.950 -0.174 0.000 2.577 54 F HA 0.559 5.086 4.527 0.000 0.000 0.318 54 F C 1.246 177.026 175.800 -0.033 0.000 1.065 54 F CA -0.602 57.365 58.000 -0.055 0.000 0.929 54 F CB 2.334 41.302 39.000 -0.053 0.000 1.237 54 F HN 0.579 nan 8.300 nan 0.000 0.468 55 A N 1.665 124.646 122.820 0.269 0.000 1.978 55 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 55 A C 0.369 178.091 177.584 0.230 0.000 1.170 55 A CA 2.164 54.355 52.037 0.255 0.000 0.636 55 A CB -0.992 18.123 19.000 0.192 0.000 0.810 55 A HN 0.919 nan 8.150 nan 0.000 0.448 56 N N -4.358 114.452 118.700 0.184 0.000 3.339 56 N HA 0.170 4.910 4.740 -0.000 0.000 0.275 56 N C 0.289 175.732 175.510 -0.112 0.000 1.514 56 N CA 0.120 53.242 53.050 0.120 0.000 0.879 56 N CB 0.055 38.583 38.487 0.069 0.000 1.557 56 N HN -0.000 nan 8.380 nan 0.000 0.524 57 S N -1.653 113.749 115.700 -0.497 0.000 2.442 57 S HA -0.083 4.387 4.470 -0.000 0.000 0.236 57 S C 0.391 174.642 174.600 -0.582 0.000 1.007 57 S CA 0.855 58.413 58.200 -1.070 0.000 0.965 57 S CB -0.421 61.994 63.200 -1.309 0.000 0.773 57 S HN 0.581 nan 8.310 nan 0.000 0.504 58 E N 1.327 121.331 120.200 -0.326 0.000 2.476 58 E HA 0.455 4.805 4.350 -0.000 0.000 0.196 58 E C 0.342 176.839 176.600 -0.172 0.000 1.029 58 E CA 0.156 56.408 56.400 -0.247 0.000 0.896 58 E CB 0.303 29.902 29.700 -0.168 0.000 1.012 58 E HN 0.634 nan 8.360 nan 0.000 0.475 59 A N 0.720 123.468 122.820 -0.119 0.000 2.363 59 A HA 0.293 4.613 4.320 -0.000 0.000 0.270 59 A C 1.152 178.690 177.584 -0.077 0.000 1.121 59 A CA -0.001 52.032 52.037 -0.006 0.000 0.800 59 A CB 0.835 19.939 19.000 0.173 0.000 1.052 59 A HN 0.028 nan 8.150 nan 0.000 0.493 60 T N 0.351 114.902 114.554 -0.006 0.000 3.000 60 T HA 0.116 4.466 4.350 -0.000 0.000 0.248 60 T C 0.450 175.241 174.700 0.151 0.000 1.034 60 T CA 0.786 62.871 62.100 -0.025 0.000 1.060 60 T CB -0.150 68.687 68.868 -0.051 0.000 0.983 60 T HN 0.713 nan 8.240 nan 0.000 0.482 61 E N 3.494 123.822 120.200 0.213 0.000 2.109 61 E HA 0.371 4.721 4.350 -0.000 0.000 0.278 61 E C -2.466 174.348 176.600 0.356 0.000 0.954 61 E CA -2.743 53.806 56.400 0.249 0.000 0.779 61 E CB 1.190 30.979 29.700 0.148 0.000 1.093 61 E HN 0.242 nan 8.360 nan 0.000 0.401 62 P HA -0.029 nan 4.420 nan 0.000 0.268 62 P C -0.398 176.955 177.300 0.088 0.000 1.208 62 P CA 0.310 63.458 63.100 0.080 0.000 0.777 62 P CB 0.789 32.459 31.700 -0.049 0.000 0.875 63 E N 1.171 121.399 120.200 0.047 0.000 2.489 63 E HA 0.275 4.625 4.350 -0.000 0.000 0.204 63 E C 0.589 177.227 176.600 0.063 0.000 1.006 63 E CA -0.254 56.198 56.400 0.086 0.000 0.936 63 E CB 0.534 30.313 29.700 0.132 0.000 1.002 63 E HN 0.391 nan 8.360 nan 0.000 0.488 64 I N 0.634 121.226 120.570 0.037 0.000 2.752 64 I HA 0.389 4.559 4.170 -0.000 0.000 0.295 64 I C -2.072 174.033 176.117 -0.019 0.000 1.219 64 I CA -1.025 60.294 61.300 0.031 0.000 1.030 64 I CB 2.190 40.240 38.000 0.083 0.000 1.259 64 I HN -0.066 nan 8.210 nan 0.000 0.423 65 K N 6.567 126.925 120.400 -0.070 0.000 2.482 65 K HA 0.748 5.068 4.320 -0.000 0.000 0.251 65 K C -2.260 174.250 176.600 -0.150 0.000 0.936 65 K CA -0.554 55.606 56.287 -0.212 0.000 0.791 65 K CB 2.259 34.597 32.500 -0.271 0.000 1.213 65 K HN 0.434 nan 8.250 nan 0.000 0.428 66 V N 4.169 123.995 119.914 -0.147 0.000 2.733 66 V HA 0.330 4.450 4.120 -0.000 0.000 0.306 66 V C -0.644 175.385 176.094 -0.109 0.000 1.084 66 V CA -1.012 61.217 62.300 -0.118 0.000 0.905 66 V CB 1.800 33.539 31.823 -0.140 0.000 1.010 66 V HN 0.613 nan 8.190 nan 0.000 0.424 67 V N 3.583 123.440 119.914 -0.096 0.000 2.407 67 V HA 0.708 4.828 4.120 -0.000 0.000 0.278 67 V C -0.400 175.659 176.094 -0.059 0.000 1.037 67 V CA -0.301 61.956 62.300 -0.070 0.000 0.900 67 V CB 1.155 32.944 31.823 -0.057 0.000 0.983 67 V HN 0.667 nan 8.190 nan 0.000 0.459 68 I N 5.352 125.898 120.570 -0.040 0.000 2.362 68 I HA 0.498 4.668 4.170 -0.000 0.000 0.289 68 I C 0.072 176.182 176.117 -0.011 0.000 0.994 68 I CA -0.436 60.844 61.300 -0.033 0.000 1.158 68 I CB 1.289 39.280 38.000 -0.015 0.000 1.315 68 I HN 0.684 nan 8.210 nan 0.000 0.451 69 N N 3.712 122.403 118.700 -0.014 0.000 2.485 69 N HA 0.549 5.289 4.740 -0.000 0.000 0.280 69 N C -0.198 175.325 175.510 0.021 0.000 1.205 69 N CA -0.640 52.412 53.050 0.002 0.000 0.959 69 N CB 1.758 40.239 38.487 -0.010 0.000 1.206 69 N HN 0.651 nan 8.380 nan 0.000 0.545 70 A N -0.353 122.485 122.820 0.030 0.000 2.561 70 A HA 0.373 4.693 4.320 -0.000 0.000 0.234 70 A C 1.336 178.940 177.584 0.035 0.000 1.055 70 A CA 0.975 53.037 52.037 0.042 0.000 0.756 70 A CB -0.768 18.249 19.000 0.029 0.000 0.986 70 A HN 0.966 nan 8.150 nan 0.000 0.505 71 G N 0.848 109.681 108.800 0.056 0.000 2.205 71 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.261 71 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.261 71 G C 0.189 175.116 174.900 0.045 0.000 0.980 71 G CA 0.825 45.955 45.100 0.051 0.000 0.632 71 G HN 1.023 nan 8.290 nan 0.000 0.533 72 Q N -0.892 118.928 119.800 0.034 0.000 2.418 72 Q HA 0.815 5.155 4.340 -0.000 0.000 0.276 72 Q C -0.430 175.609 176.000 0.066 0.000 1.081 72 Q CA -0.826 54.954 55.803 -0.039 0.000 0.864 72 Q CB 1.911 30.586 28.738 -0.105 0.000 1.384 72 Q HN 0.816 nan 8.270 nan 0.000 0.467 73 F N -1.939 117.960 119.950 -0.086 0.000 2.654 73 F HA 0.889 5.415 4.527 -0.001 0.000 0.308 73 F C -1.724 173.970 175.800 -0.176 0.000 1.108 73 F CA -1.159 56.783 58.000 -0.097 0.000 0.957 73 F CB 0.832 39.776 39.000 -0.093 0.000 1.309 73 F HN 0.609 nan 8.300 nan 0.000 0.446 74 A N 0.895 123.796 122.820 0.134 0.000 2.387 74 A HA 0.964 5.284 4.320 -0.000 0.000 0.298 74 A C -0.669 176.960 177.584 0.075 0.000 1.165 74 A CA -0.331 51.686 52.037 -0.034 0.000 0.814 74 A CB 1.399 20.285 19.000 -0.189 0.000 1.357 74 A HN 1.403 nan 8.150 nan 0.000 0.443 75 T N -2.035 112.500 114.554 -0.031 0.000 2.900 75 T HA 0.700 5.050 4.350 -0.000 0.000 0.295 75 T C -0.599 174.130 174.700 0.049 0.000 1.044 75 T CA -0.523 61.610 62.100 0.055 0.000 0.995 75 T CB 1.595 70.465 68.868 0.003 0.000 1.072 75 T HN 0.824 nan 8.240 nan 0.000 0.473 76 S N 3.348 119.175 115.700 0.211 0.000 2.552 76 S HA 0.642 5.112 4.470 -0.000 0.000 0.314 76 S C -2.646 171.972 174.600 0.031 0.000 1.099 76 S CA -1.617 56.645 58.200 0.103 0.000 1.070 76 S CB 1.047 64.248 63.200 0.002 0.000 0.998 76 S HN 0.710 nan 8.310 nan 0.000 0.474 77 P HA 0.282 nan 4.420 nan 0.000 0.272 77 P C -2.868 174.203 177.300 -0.381 0.000 1.230 77 P CA -1.690 60.944 63.100 -0.778 0.000 0.788 77 P CB -0.654 30.762 31.700 -0.474 0.000 0.949 78 P HA -0.045 nan 4.420 nan 0.000 0.261 78 P C 0.213 177.514 177.300 0.001 0.000 1.183 78 P CA 0.971 64.020 63.100 -0.085 0.000 0.761 78 P CB -0.292 31.405 31.700 -0.006 0.000 0.785 79 Q N -0.991 118.814 119.800 0.010 0.000 2.362 79 Q HA -0.286 4.054 4.340 -0.000 0.000 0.220 79 Q C -0.257 175.712 176.000 -0.050 0.000 0.713 79 Q CA 0.730 56.503 55.803 -0.050 0.000 1.345 79 Q CB -2.300 26.456 28.738 0.031 0.000 1.570 79 Q HN 0.519 nan 8.270 nan 0.000 0.701 80 Y N 0.408 120.662 120.300 -0.076 0.000 2.393 80 Y HA 0.253 4.804 4.550 0.001 0.000 0.338 80 Y C -0.231 175.722 175.900 0.088 0.000 1.029 80 Y CA -0.769 57.358 58.100 0.045 0.000 1.239 80 Y CB 0.432 38.923 38.460 0.051 0.000 1.170 80 Y HN 0.030 nan 8.280 nan 0.000 0.515 81 W N 7.412 128.540 121.300 -0.287 0.000 2.238 81 W HA 0.300 4.960 4.660 -0.000 0.000 0.321 81 W C 0.172 176.567 176.519 -0.205 0.000 1.293 81 W CA 0.453 57.701 57.345 -0.161 0.000 1.204 81 W CB 0.350 29.788 29.460 -0.036 0.000 1.167 81 W HN 0.619 nan 8.180 nan 0.000 0.553 82 H N 0.317 119.316 119.070 -0.119 0.000 2.902 82 H HA 0.703 5.260 4.556 0.000 0.000 0.297 82 H C -1.102 174.100 175.328 -0.211 0.000 1.406 82 H CA -1.502 54.355 56.048 -0.319 0.000 1.134 82 H CB 1.413 30.770 29.762 -0.674 0.000 1.833 82 H HN 0.605 nan 8.280 nan 0.000 0.527 83 R N 0.623 121.057 120.500 -0.111 0.000 2.710 83 R HA 0.685 5.025 4.340 -0.000 0.000 0.270 83 R C -1.359 175.007 176.300 0.109 0.000 1.021 83 R CA -0.897 55.254 56.100 0.085 0.000 0.889 83 R CB 1.923 32.323 30.300 0.166 0.000 1.243 83 R HN 0.700 nan 8.270 nan 0.000 0.464 84 I N -1.998 118.671 120.570 0.165 0.000 2.730 84 I HA 0.599 4.769 4.170 -0.000 0.000 0.298 84 I C -1.031 175.156 176.117 0.115 0.000 1.089 84 I CA -1.032 60.352 61.300 0.139 0.000 1.041 84 I CB 2.739 40.767 38.000 0.048 0.000 1.235 84 I HN 0.643 nan 8.210 nan 0.000 0.423 85 E N 5.158 125.444 120.200 0.143 0.000 2.199 85 E HA 0.630 4.980 4.350 -0.000 0.000 0.269 85 E C -1.302 175.328 176.600 0.051 0.000 0.899 85 E CA -0.847 55.620 56.400 0.111 0.000 0.772 85 E CB 2.862 32.676 29.700 0.190 0.000 1.155 85 E HN 0.500 nan 8.360 nan 0.000 0.408 86 L N 1.427 122.678 121.223 0.046 0.000 2.334 86 L HA 0.478 4.818 4.340 -0.000 0.000 0.272 86 L C 0.467 177.375 176.870 0.063 0.000 1.020 86 L CA -0.919 53.950 54.840 0.047 0.000 0.812 86 L CB 1.522 43.643 42.059 0.103 0.000 1.264 86 L HN 0.541 nan 8.230 nan 0.000 0.439 87 S N -1.355 114.383 115.700 0.063 0.000 2.693 87 S HA 0.204 4.674 4.470 -0.000 0.000 0.276 87 S C 0.313 174.952 174.600 0.065 0.000 1.192 87 S CA -0.747 57.488 58.200 0.058 0.000 0.994 87 S CB 1.518 64.747 63.200 0.048 0.000 1.012 87 S HN 0.578 nan 8.310 nan 0.000 0.550 88 D N 0.903 121.335 120.400 0.053 0.000 2.263 88 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 88 D C 0.962 177.294 176.300 0.054 0.000 0.971 88 D CA 1.361 55.392 54.000 0.051 0.000 0.867 88 D CB -0.179 40.644 40.800 0.039 0.000 0.929 88 D HN 0.810 nan 8.370 nan 0.000 0.492 89 D N -0.751 119.680 120.400 0.052 0.000 2.440 89 D HA 0.156 4.796 4.640 -0.000 0.000 0.216 89 D C 0.320 176.658 176.300 0.063 0.000 1.150 89 D CA -0.302 53.726 54.000 0.046 0.000 0.832 89 D CB -0.261 40.557 40.800 0.030 0.000 0.992 89 D HN -0.057 nan 8.370 nan 0.000 0.502 90 A N 0.731 123.609 122.820 0.097 0.000 2.462 90 A HA 0.285 4.605 4.320 -0.000 0.000 0.243 90 A C 0.090 177.795 177.584 0.201 0.000 1.076 90 A CA -0.069 52.057 52.037 0.148 0.000 0.773 90 A CB 0.340 19.442 19.000 0.171 0.000 1.010 90 A HN 0.291 nan 8.150 nan 0.000 0.493 91 Q N 1.668 121.593 119.800 0.209 0.000 2.350 91 Q HA 0.572 4.912 4.340 -0.000 0.000 0.255 91 Q C -1.544 174.632 176.000 0.293 0.000 0.951 91 Q CA -0.502 55.395 55.803 0.157 0.000 0.751 91 Q CB 0.849 29.535 28.738 -0.087 0.000 1.296 91 Q HN 0.843 nan 8.270 nan 0.000 0.453 92 F N 1.376 121.456 119.950 0.216 0.000 2.706 92 F HA 0.754 5.281 4.527 -0.000 0.000 0.328 92 F C -1.279 174.727 175.800 0.343 0.000 1.123 92 F CA -1.010 57.154 58.000 0.274 0.000 0.978 92 F CB 1.311 40.443 39.000 0.220 0.000 1.404 92 F HN 0.494 nan 8.300 nan 0.000 0.497 93 N N 0.218 119.038 118.700 0.200 0.000 2.708 93 N HA 0.514 5.254 4.740 -0.000 0.000 0.257 93 N C -2.135 173.447 175.510 0.119 0.000 1.373 93 N CA -0.591 52.423 53.050 -0.060 0.000 0.843 93 N CB 2.384 40.721 38.487 -0.251 0.000 1.503 93 N HN 0.813 nan 8.380 nan 0.000 0.504 94 I N 0.760 121.332 120.570 0.002 0.000 2.498 94 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 94 I C -0.562 175.380 176.117 -0.293 0.000 1.032 94 I CA -0.761 60.484 61.300 -0.092 0.000 1.073 94 I CB 1.873 39.803 38.000 -0.116 0.000 1.251 94 I HN 0.429 nan 8.210 nan 0.000 0.426 95 N N 5.179 123.702 118.700 -0.296 0.000 2.400 95 N HA 0.517 5.257 4.740 -0.000 0.000 0.288 95 N C -1.472 173.843 175.510 -0.325 0.000 1.024 95 N CA -0.580 52.300 53.050 -0.284 0.000 0.894 95 N CB 1.622 40.003 38.487 -0.177 0.000 1.173 95 N HN 0.296 nan 8.380 nan 0.000 0.487 96 F N 1.888 121.862 119.950 0.040 0.000 2.385 96 F HA 0.392 4.919 4.527 -0.000 0.000 0.360 96 F C -0.437 175.447 175.800 0.139 0.000 1.122 96 F CA -0.622 57.490 58.000 0.187 0.000 1.090 96 F CB 0.547 39.645 39.000 0.164 0.000 1.150 96 F HN 0.350 nan 8.300 nan 0.000 0.472 97 W N 1.902 123.439 121.300 0.395 0.000 2.570 97 W HA 0.681 5.342 4.660 0.001 0.000 0.337 97 W C 0.028 176.890 176.519 0.571 0.000 1.067 97 W CA -0.660 56.935 57.345 0.417 0.000 1.229 97 W CB 1.900 31.597 29.460 0.394 0.000 1.355 97 W HN 0.349 nan 8.180 nan 0.000 0.555 98 S N 0.461 116.518 115.700 0.594 0.000 2.588 98 S HA 0.181 4.651 4.470 -0.000 0.000 0.275 98 S C 0.070 174.392 174.600 -0.464 0.000 1.130 98 S CA -0.481 57.768 58.200 0.082 0.000 0.855 98 S CB 1.571 64.773 63.200 0.003 0.000 1.116 98 S HN 0.490 nan 8.310 nan 0.000 0.472 99 D N 1.078 120.705 120.400 -1.288 0.000 2.249 99 D HA 0.203 4.843 4.640 -0.000 0.000 0.205 99 D C 0.240 176.245 176.300 -0.491 0.000 0.962 99 D CA 1.253 54.496 54.000 -1.261 0.000 0.860 99 D CB 0.381 40.430 40.800 -1.252 0.000 0.955 99 D HN 0.591 nan 8.370 nan 0.000 0.505 100 Q N -0.540 119.056 119.800 -0.340 0.000 2.605 100 Q HA 0.311 4.651 4.340 -0.000 0.000 0.296 100 Q C -1.299 174.636 176.000 -0.109 0.000 1.056 100 Q CA -0.943 54.756 55.803 -0.174 0.000 0.778 100 Q CB 1.582 30.237 28.738 -0.139 0.000 1.497 100 Q HN -0.153 nan 8.270 nan 0.000 0.443 101 D N 0.515 120.874 120.400 -0.070 0.000 2.417 101 D HA 0.021 4.661 4.640 -0.000 0.000 0.250 101 D C -0.122 176.154 176.300 -0.041 0.000 1.166 101 D CA 0.351 54.324 54.000 -0.045 0.000 0.881 101 D CB 0.662 41.441 40.800 -0.036 0.000 1.164 101 D HN 0.220 nan 8.370 nan 0.000 0.467 102 K N 1.760 122.143 120.400 -0.030 0.000 2.438 102 K HA 0.124 4.444 4.320 -0.000 0.000 0.205 102 K C -0.166 176.418 176.600 -0.027 0.000 1.033 102 K CA -0.236 56.035 56.287 -0.027 0.000 1.089 102 K CB 0.465 32.956 32.500 -0.014 0.000 0.857 102 K HN 0.238 nan 8.250 nan 0.000 0.522 103 S N 1.246 116.931 115.700 -0.025 0.000 2.643 103 S HA 0.222 4.692 4.470 -0.000 0.000 0.329 103 S C 1.251 175.835 174.600 -0.026 0.000 1.193 103 S CA 0.835 59.020 58.200 -0.024 0.000 1.293 103 S CB -0.122 63.065 63.200 -0.023 0.000 1.205 103 S HN 0.649 nan 8.310 nan 0.000 0.550 104 G N 3.314 112.096 108.800 -0.030 0.000 2.380 104 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.197 104 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.197 104 G C 0.059 174.935 174.900 -0.041 0.000 1.001 104 G CA -0.564 44.517 45.100 -0.032 0.000 0.668 104 G HN 0.550 nan 8.290 nan 0.000 0.483 105 K N 0.904 121.277 120.400 -0.045 0.000 2.209 105 K HA 0.586 4.906 4.320 -0.000 0.000 0.238 105 K C 0.688 177.240 176.600 -0.080 0.000 1.028 105 K CA -0.451 55.802 56.287 -0.056 0.000 0.935 105 K CB 0.861 33.333 32.500 -0.047 0.000 1.162 105 K HN 0.418 nan 8.250 nan 0.000 0.485 109 N N -1.114 117.609 118.700 0.039 0.000 2.619 109 N HA 0.744 5.484 4.740 -0.000 0.000 0.294 109 N C -0.363 175.285 175.510 0.231 0.000 1.279 109 N CA -0.087 52.972 53.050 0.015 0.000 0.867 109 N CB 2.001 40.501 38.487 0.022 0.000 1.329 109 N HN 0.907 nan 8.380 nan 0.000 0.557 110 T N -2.218 112.528 114.554 0.320 0.000 3.177 110 T HA 0.079 4.428 4.350 -0.000 0.000 0.267 110 T C -0.251 174.684 174.700 0.392 0.000 0.858 110 T CA -0.117 62.239 62.100 0.426 0.000 0.846 110 T CB -0.124 68.924 68.868 0.300 0.000 1.256 110 T HN 0.549 nan 8.240 nan 0.000 0.601 111 K N 0.000 120.579 120.400 0.299 0.000 2.780 111 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 111 K CA 0.000 56.364 56.287 0.128 0.000 0.838 111 K CB 0.000 32.555 32.500 0.091 0.000 1.064 111 K HN 0.000 nan 8.250 nan 0.000 0.543