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 1rcv_1_F DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.104 62.100 0.006 0.000 1.349 1 T CB 0.000 68.875 68.868 0.012 0.000 0.612 2 P HA 0.329 nan 4.420 nan 0.000 0.269 2 P C 0.030 177.332 177.300 0.004 0.000 1.209 2 P CA -0.166 62.938 63.100 0.007 0.000 0.776 2 P CB 0.657 32.366 31.700 0.016 0.000 0.876 3 Q N 0.674 120.473 119.800 -0.001 0.000 2.356 3 Q HA 0.070 4.413 4.340 0.004 0.000 0.205 3 Q C 0.012 176.009 176.000 -0.005 0.000 0.901 3 Q CA 0.377 56.179 55.803 -0.002 0.000 0.938 3 Q CB 0.175 28.910 28.738 -0.004 0.000 1.081 3 Q HN 0.700 nan 8.270 nan 0.000 0.517 4 N N -1.810 116.886 118.700 -0.006 0.000 2.927 4 N HA 0.136 4.878 4.740 0.004 0.000 0.248 4 N C -0.071 175.430 175.510 -0.015 0.000 1.443 4 N CA -0.646 52.398 53.050 -0.012 0.000 0.870 4 N CB 0.245 38.724 38.487 -0.013 0.000 1.444 4 N HN -0.108 nan 8.380 nan 0.000 0.519 5 I N -0.408 120.147 120.570 -0.025 0.000 2.361 5 I HA -0.207 3.965 4.170 0.004 0.000 0.251 5 I C 0.992 177.085 176.117 -0.039 0.000 1.133 5 I CA 1.504 62.782 61.300 -0.038 0.000 1.413 5 I CB -0.065 37.904 38.000 -0.051 0.000 1.073 5 I HN 0.733 nan 8.210 nan 0.000 0.424 6 T N 0.530 115.065 114.554 -0.032 0.000 2.737 6 T HA -0.154 4.199 4.350 0.004 0.000 0.265 6 T C 1.436 176.124 174.700 -0.019 0.000 1.038 6 T CA 1.639 63.721 62.100 -0.031 0.000 1.144 6 T CB -0.256 68.595 68.868 -0.028 0.000 0.866 6 T HN 0.381 nan 8.240 nan 0.000 0.434 7 D N 0.975 121.367 120.400 -0.013 0.000 2.144 7 D HA -0.011 4.632 4.640 0.004 0.000 0.200 7 D C 2.048 178.353 176.300 0.009 0.000 0.978 7 D CA 0.464 54.460 54.000 -0.006 0.000 0.833 7 D CB -0.453 40.343 40.800 -0.007 0.000 0.961 7 D HN 0.254 nan 8.370 nan 0.000 0.470 8 L N 0.073 121.306 121.223 0.018 0.000 2.017 8 L HA -0.186 4.156 4.340 0.004 0.000 0.208 8 L C 2.469 179.405 176.870 0.110 0.000 1.073 8 L CA 1.334 56.212 54.840 0.063 0.000 0.745 8 L CB -0.269 41.812 42.059 0.036 0.000 0.894 8 L HN 0.093 nan 8.230 nan 0.000 0.432 9 c N -0.019 118.593 118.600 0.021 0.000 2.413 9 c HA -0.151 4.421 4.570 0.004 0.000 0.276 9 c C 2.987 177.114 174.090 0.062 0.000 1.248 9 c CA 0.904 57.227 56.329 -0.010 0.000 1.742 9 c CB -1.088 41.375 42.510 -0.078 0.000 2.017 9 c HN 0.695 nan 8.230 nan 0.000 0.481 10 A N -0.450 122.388 122.820 0.030 0.000 2.168 10 A HA -0.095 4.227 4.320 0.004 0.000 0.215 10 A C 1.883 179.454 177.584 -0.021 0.000 1.152 10 A CA 1.169 53.210 52.037 0.007 0.000 0.716 10 A CB -0.550 18.443 19.000 -0.012 0.000 0.794 10 A HN 0.793 nan 8.150 nan 0.000 0.465 11 E N -1.624 118.568 120.200 -0.013 0.000 2.418 11 E HA -0.039 4.313 4.350 0.004 0.000 0.197 11 E C -0.689 175.662 176.600 -0.414 0.000 1.026 11 E CA 0.321 56.595 56.400 -0.210 0.000 0.862 11 E CB -0.010 29.527 29.700 -0.272 0.000 0.799 11 E HN 0.768 nan 8.360 nan 0.000 0.518 12 Y N -0.613 119.632 120.300 -0.092 0.000 2.509 12 Y HA 0.292 4.844 4.550 0.004 0.000 0.341 12 Y C 0.122 175.996 175.900 -0.044 0.000 1.038 12 Y CA -0.967 57.105 58.100 -0.046 0.000 1.089 12 Y CB 1.033 39.522 38.460 0.049 0.000 1.241 12 Y HN -0.106 nan 8.280 nan 0.000 0.468 13 H N 0.607 119.833 119.070 0.261 0.000 2.615 13 H HA 0.183 4.742 4.556 0.004 0.000 0.363 13 H C -0.195 175.284 175.328 0.252 0.000 1.148 13 H CA 0.104 56.267 56.048 0.191 0.000 1.401 13 H CB 0.286 30.133 29.762 0.142 0.000 1.461 13 H HN 0.702 nan 8.280 nan 0.000 0.588 14 N N -0.301 118.588 118.700 0.316 0.000 2.754 14 N HA -0.194 4.548 4.740 0.004 0.000 0.248 14 N C -0.952 174.677 175.510 0.200 0.000 1.093 14 N CA 0.715 53.909 53.050 0.239 0.000 0.699 14 N CB -0.949 37.697 38.487 0.264 0.000 1.016 14 N HN 0.688 nan 8.380 nan 0.000 0.552 15 T N -2.454 112.155 114.554 0.091 0.000 2.930 15 T HA 0.700 5.052 4.350 0.004 0.000 0.290 15 T C -0.565 174.116 174.700 -0.032 0.000 1.052 15 T CA -0.884 61.181 62.100 -0.058 0.000 1.017 15 T CB 2.788 71.542 68.868 -0.189 0.000 1.137 15 T HN 0.288 nan 8.240 nan 0.000 0.511 16 Q N 0.271 120.041 119.800 -0.049 0.000 2.575 16 Q HA 0.552 4.895 4.340 0.004 0.000 0.290 16 Q C -1.651 174.326 176.000 -0.038 0.000 0.963 16 Q CA -1.234 54.544 55.803 -0.041 0.000 0.783 16 Q CB 1.456 30.167 28.738 -0.044 0.000 1.467 16 Q HN 0.534 nan 8.270 nan 0.000 0.402 17 I N 2.219 122.747 120.570 -0.070 0.000 2.331 17 I HA 0.294 4.466 4.170 0.004 0.000 0.292 17 I C -0.127 175.926 176.117 -0.106 0.000 0.998 17 I CA -0.273 60.992 61.300 -0.058 0.000 1.267 17 I CB 0.749 38.711 38.000 -0.062 0.000 1.386 17 I HN 0.605 nan 8.210 nan 0.000 0.476 18 H N 4.610 123.645 119.070 -0.058 0.000 2.488 18 H HA 0.302 4.861 4.556 0.004 0.000 0.322 18 H C -0.375 174.881 175.328 -0.120 0.000 1.078 18 H CA -0.384 55.635 56.048 -0.049 0.000 1.260 18 H CB 1.604 31.358 29.762 -0.013 0.000 1.425 18 H HN 0.403 nan 8.280 nan 0.000 0.471 19 T N 5.358 119.911 114.554 -0.002 0.000 2.753 19 T HA 0.194 4.546 4.350 0.004 0.000 0.297 19 T C 1.524 176.175 174.700 -0.082 0.000 0.981 19 T CA -0.419 61.650 62.100 -0.052 0.000 0.956 19 T CB 0.637 69.481 68.868 -0.041 0.000 0.936 19 T HN 0.404 nan 8.240 nan 0.000 0.463 20 L N 2.243 123.368 121.223 -0.163 0.000 2.269 20 L HA 0.237 4.580 4.340 0.004 0.000 0.200 20 L C 0.929 177.732 176.870 -0.111 0.000 1.069 20 L CA -0.187 54.510 54.840 -0.239 0.000 0.804 20 L CB -0.171 41.521 42.059 -0.612 0.000 0.987 20 L HN 0.538 nan 8.230 nan 0.000 0.468 21 N N 1.803 120.461 118.700 -0.070 0.000 2.707 21 N HA -0.213 4.530 4.740 0.004 0.000 0.253 21 N C -0.720 174.809 175.510 0.032 0.000 0.998 21 N CA 1.121 54.165 53.050 -0.011 0.000 0.751 21 N CB -1.009 37.473 38.487 -0.008 0.000 0.920 21 N HN 0.417 nan 8.380 nan 0.000 0.539 22 D N -0.504 119.941 120.400 0.075 0.000 2.609 22 D HA 0.244 4.886 4.640 0.004 0.000 0.239 22 D C -0.656 175.830 176.300 0.309 0.000 1.229 22 D CA -0.683 53.424 54.000 0.179 0.000 0.808 22 D CB 1.154 42.089 40.800 0.224 0.000 1.448 22 D HN 0.194 nan 8.370 nan 0.000 0.433 23 K N 1.271 121.829 120.400 0.263 0.000 2.219 23 K HA 0.419 4.741 4.320 0.004 0.000 0.258 23 K C 0.093 176.863 176.600 0.284 0.000 1.008 23 K CA -0.511 55.914 56.287 0.230 0.000 0.928 23 K CB 0.769 33.333 32.500 0.107 0.000 0.983 23 K HN 0.378 nan 8.250 nan 0.000 0.484 24 I N 2.708 123.356 120.570 0.130 0.000 2.556 24 I HA -0.053 4.120 4.170 0.004 0.000 0.284 24 I C 0.896 177.082 176.117 0.115 0.000 1.114 24 I CA -0.168 61.050 61.300 -0.138 0.000 1.418 24 I CB 0.255 38.244 38.000 -0.020 0.000 1.394 24 I HN 0.703 nan 8.210 nan 0.000 0.552 25 F N 5.394 125.280 119.950 -0.106 0.000 2.219 25 F HA -0.011 4.518 4.527 0.004 0.000 0.294 25 F C 1.237 177.104 175.800 0.112 0.000 1.086 25 F CA 0.616 58.645 58.000 0.048 0.000 1.330 25 F CB 0.341 39.350 39.000 0.015 0.000 1.047 25 F HN 0.533 nan 8.300 nan 0.000 0.495 26 S N -1.444 114.268 115.700 0.020 0.000 2.541 26 S HA 0.412 4.884 4.470 0.004 0.000 0.271 26 S C -1.649 172.775 174.600 -0.294 0.000 1.133 26 S CA -0.608 57.464 58.200 -0.213 0.000 0.876 26 S CB 1.595 64.746 63.200 -0.082 0.000 1.105 26 S HN 0.221 nan 8.310 nan 0.000 0.470 27 Y N 1.201 121.107 120.300 -0.656 0.000 2.346 27 Y HA 0.651 5.202 4.550 0.002 0.000 0.332 27 Y C -0.968 174.735 175.900 -0.328 0.000 0.985 27 Y CA -0.091 57.704 58.100 -0.509 0.000 1.112 27 Y CB 2.110 40.142 38.460 -0.715 0.000 1.170 27 Y HN 0.899 nan 8.280 nan 0.000 0.447 28 T N 6.474 120.548 114.554 -0.799 0.000 2.861 28 T HA 0.462 4.815 4.350 0.004 0.000 0.287 28 T C -1.396 172.904 174.700 -0.668 0.000 1.003 28 T CA -0.862 60.919 62.100 -0.530 0.000 0.977 28 T CB 1.557 70.249 68.868 -0.294 0.000 0.996 28 T HN 0.726 nan 8.240 nan 0.000 0.448 29 E N 0.595 120.577 120.200 -0.363 0.000 2.383 29 E HA 0.701 5.054 4.350 0.004 0.000 0.275 29 E C -1.435 175.110 176.600 -0.091 0.000 0.918 29 E CA -0.896 55.374 56.400 -0.217 0.000 0.764 29 E CB 2.072 31.718 29.700 -0.091 0.000 1.252 29 E HN 0.426 nan 8.360 nan 0.000 0.449 30 S N 1.790 117.454 115.700 -0.061 0.000 2.538 30 S HA 0.394 4.866 4.470 0.004 0.000 0.288 30 S C -0.159 174.432 174.600 -0.015 0.000 1.108 30 S CA -0.806 57.373 58.200 -0.036 0.000 0.971 30 S CB 0.992 64.169 63.200 -0.040 0.000 1.041 30 S HN 0.623 nan 8.310 nan 0.000 0.483 31 L N 2.784 124.003 121.223 -0.008 0.000 2.728 31 L HA 0.722 5.064 4.340 0.004 0.000 0.238 31 L C 0.766 177.635 176.870 -0.002 0.000 1.143 31 L CA -0.243 54.596 54.840 -0.001 0.000 0.937 31 L CB -0.555 41.506 42.059 0.004 0.000 1.225 31 L HN 0.552 nan 8.230 nan 0.000 0.507 32 A N 0.842 123.658 122.820 -0.006 0.000 2.462 32 A HA 0.564 4.886 4.320 0.004 0.000 0.243 32 A C 0.958 178.540 177.584 -0.003 0.000 1.076 32 A CA 0.218 52.251 52.037 -0.006 0.000 0.773 32 A CB -0.312 18.683 19.000 -0.009 0.000 1.010 32 A HN 0.431 nan 8.150 nan 0.000 0.493 33 G N 0.891 109.690 108.800 -0.002 0.000 2.340 33 G HA2 0.411 4.374 3.960 0.004 0.000 0.245 33 G HA3 0.411 4.374 3.960 0.004 0.000 0.245 33 G C 0.466 175.366 174.900 -0.000 0.000 1.294 33 G CA 0.023 45.123 45.100 -0.000 0.000 0.896 33 G HN 0.916 nan 8.290 nan 0.000 0.522 34 K N 0.457 120.858 120.400 0.002 0.000 3.547 34 K HA -0.146 4.176 4.320 0.004 0.000 0.309 34 K C 0.709 177.311 176.600 0.003 0.000 1.324 34 K CA 1.115 57.403 56.287 0.003 0.000 0.988 34 K CB -0.946 31.554 32.500 0.000 0.000 1.261 34 K HN 0.605 nan 8.250 nan 0.000 0.444 35 R N 0.899 121.399 120.500 0.001 0.000 2.734 35 R HA 0.126 4.469 4.340 0.004 0.000 0.395 35 R C -0.736 175.561 176.300 -0.004 0.000 1.096 35 R CA -0.250 55.849 56.100 -0.002 0.000 1.071 35 R CB 0.474 30.769 30.300 -0.009 0.000 1.348 35 R HN 0.144 nan 8.270 nan 0.000 0.600 36 E N 2.424 122.626 120.200 0.003 0.000 1.814 36 E HA 0.152 4.505 4.350 0.004 0.000 0.264 36 E C 0.586 177.189 176.600 0.006 0.000 1.179 36 E CA 0.149 56.551 56.400 0.003 0.000 0.972 36 E CB 0.266 29.971 29.700 0.009 0.000 1.077 36 E HN 0.300 nan 8.360 nan 0.000 0.417 37 M N -0.704 118.891 119.600 -0.007 0.000 2.755 37 M HA 0.872 5.354 4.480 0.004 0.000 0.273 37 M C -1.472 174.798 176.300 -0.049 0.000 1.278 37 M CA -1.267 54.028 55.300 -0.009 0.000 0.819 37 M CB 1.938 34.535 32.600 -0.004 0.000 1.694 37 M HN 0.139 nan 8.290 nan 0.000 0.460 38 A N 1.413 124.199 122.820 -0.058 0.000 2.401 38 A HA 0.925 5.248 4.320 0.004 0.000 0.310 38 A C -1.298 176.205 177.584 -0.136 0.000 1.075 38 A CA -0.821 51.115 52.037 -0.168 0.000 0.746 38 A CB 1.429 20.348 19.000 -0.135 0.000 1.277 38 A HN 0.836 nan 8.150 nan 0.000 0.425 39 I N 2.265 122.696 120.570 -0.233 0.000 2.533 39 I HA 0.480 4.652 4.170 0.004 0.000 0.290 39 I C -0.565 175.446 176.117 -0.176 0.000 1.056 39 I CA -0.506 60.714 61.300 -0.134 0.000 1.057 39 I CB 1.915 39.844 38.000 -0.117 0.000 1.240 39 I HN 0.727 nan 8.210 nan 0.000 0.423 40 I N 2.260 122.810 120.570 -0.033 0.000 2.740 40 I HA 0.861 5.033 4.170 0.004 0.000 0.303 40 I C -0.236 175.879 176.117 -0.003 0.000 1.044 40 I CA -0.358 60.920 61.300 -0.037 0.000 1.064 40 I CB 2.363 40.374 38.000 0.019 0.000 1.249 40 I HN 0.603 nan 8.210 nan 0.000 0.433 41 T N 0.355 114.856 114.554 -0.090 0.000 2.901 41 T HA 0.719 5.071 4.350 0.004 0.000 0.293 41 T C -0.948 173.630 174.700 -0.203 0.000 1.084 41 T CA -0.567 61.519 62.100 -0.023 0.000 1.008 41 T CB 1.718 70.621 68.868 0.059 0.000 1.170 41 T HN 0.487 nan 8.240 nan 0.000 0.509 42 F N 0.124 120.171 119.950 0.162 0.000 2.598 42 F HA 0.602 5.131 4.527 0.004 0.000 0.327 42 F C 1.648 177.429 175.800 -0.032 0.000 1.057 42 F CA -1.350 56.748 58.000 0.162 0.000 0.957 42 F CB 2.204 41.303 39.000 0.166 0.000 1.278 42 F HN 0.683 nan 8.300 nan 0.000 0.484 43 K N 0.712 121.187 120.400 0.125 0.000 2.281 43 K HA -0.186 4.136 4.320 0.004 0.000 0.203 43 K C 1.348 177.873 176.600 -0.125 0.000 1.046 43 K CA 1.660 57.832 56.287 -0.191 0.000 0.938 43 K CB -0.123 32.372 32.500 -0.009 0.000 0.737 43 K HN 0.691 nan 8.250 nan 0.000 0.458 44 N N -0.541 118.170 118.700 0.018 0.000 2.521 44 N HA -0.026 4.716 4.740 0.004 0.000 0.188 44 N C 0.989 176.482 175.510 -0.027 0.000 1.146 44 N CA 1.154 54.205 53.050 0.001 0.000 0.893 44 N CB 0.361 38.870 38.487 0.037 0.000 0.975 44 N HN 0.318 nan 8.380 nan 0.000 0.451 45 G N -1.336 107.432 108.800 -0.053 0.000 2.213 45 G HA2 -0.183 3.779 3.960 0.004 0.000 0.236 45 G HA3 -0.183 3.779 3.960 0.004 0.000 0.236 45 G C 0.219 175.072 174.900 -0.078 0.000 0.991 45 G CA 0.103 45.155 45.100 -0.081 0.000 0.629 45 G HN 0.799 nan 8.290 nan 0.000 0.517 46 A N 0.399 123.202 122.820 -0.029 0.000 2.477 46 A HA 0.645 4.968 4.320 0.004 0.000 0.246 46 A C 0.511 177.934 177.584 -0.269 0.000 1.078 46 A CA 1.441 53.367 52.037 -0.186 0.000 0.770 46 A CB 0.387 19.336 19.000 -0.084 0.000 1.011 46 A HN 0.801 nan 8.150 nan 0.000 0.494 47 T N 2.212 116.399 114.554 -0.611 0.000 2.841 47 T HA 0.668 5.021 4.350 0.004 0.000 0.283 47 T C -1.023 173.188 174.700 -0.816 0.000 1.000 47 T CA 0.070 61.890 62.100 -0.467 0.000 0.977 47 T CB 0.534 69.249 68.868 -0.255 0.000 0.979 47 T HN 0.387 nan 8.240 nan 0.000 0.446 48 F N 1.518 121.491 119.950 0.039 0.000 2.588 48 F HA 0.550 5.079 4.527 0.003 0.000 0.314 48 F C 0.095 175.923 175.800 0.045 0.000 1.069 48 F CA -1.160 56.872 58.000 0.053 0.000 0.931 48 F CB 1.997 41.049 39.000 0.087 0.000 1.260 48 F HN 0.469 nan 8.300 nan 0.000 0.465 49 Q N 0.255 120.206 119.800 0.251 0.000 2.348 49 Q HA 0.814 5.157 4.340 0.004 0.000 0.271 49 Q C -1.786 174.316 176.000 0.171 0.000 1.067 49 Q CA -1.149 54.746 55.803 0.154 0.000 0.839 49 Q CB 2.462 31.266 28.738 0.110 0.000 1.354 49 Q HN 0.434 nan 8.270 nan 0.000 0.447 50 V N 2.214 122.198 119.914 0.117 0.000 2.348 50 V HA 0.162 4.284 4.120 0.004 0.000 0.270 50 V C 0.071 176.227 176.094 0.103 0.000 1.037 50 V CA -0.497 61.874 62.300 0.118 0.000 0.872 50 V CB 0.691 32.566 31.823 0.087 0.000 1.002 50 V HN 0.776 nan 8.190 nan 0.000 0.464 51 E N 2.596 122.883 120.200 0.144 0.000 2.418 51 E HA 0.142 4.495 4.350 0.004 0.000 0.261 51 E C -0.304 176.369 176.600 0.122 0.000 1.070 51 E CA -0.344 56.138 56.400 0.137 0.000 0.931 51 E CB 1.078 30.888 29.700 0.184 0.000 0.954 51 E HN 0.473 nan 8.360 nan 0.000 0.439 52 V N 4.494 124.466 119.914 0.097 0.000 2.599 52 V HA 0.000 4.123 4.120 0.004 0.000 0.300 52 V C -1.986 174.203 176.094 0.159 0.000 1.034 52 V CA -1.079 61.271 62.300 0.083 0.000 1.115 52 V CB 0.127 31.980 31.823 0.050 0.000 0.934 52 V HN 0.607 nan 8.190 nan 0.000 0.485 53 P HA 0.366 nan 4.420 nan 0.000 0.267 53 P C 0.190 177.620 177.300 0.217 0.000 1.205 53 P CA 0.485 63.697 63.100 0.187 0.000 0.765 53 P CB 0.733 32.453 31.700 0.032 0.000 0.828 54 G N 0.397 109.389 108.800 0.320 0.000 2.782 54 G HA2 0.351 4.313 3.960 0.004 0.000 0.304 54 G HA3 0.351 4.313 3.960 0.004 0.000 0.304 54 G C 0.773 175.676 174.900 0.005 0.000 1.315 54 G CA -0.024 45.115 45.100 0.066 0.000 0.791 54 G HN 0.332 nan 8.290 nan 0.000 0.519 55 S N -0.397 115.273 115.700 -0.050 0.000 2.442 55 S HA -0.190 4.282 4.470 0.004 0.000 0.236 55 S C 1.931 176.468 174.600 -0.106 0.000 1.007 55 S CA 2.027 60.194 58.200 -0.054 0.000 0.965 55 S CB -0.255 62.915 63.200 -0.051 0.000 0.773 55 S HN 0.736 nan 8.310 nan 0.000 0.504 56 Q N 1.046 120.708 119.800 -0.231 0.000 2.369 56 Q HA -0.032 4.310 4.340 0.004 0.000 0.206 56 Q C -0.288 175.540 176.000 -0.287 0.000 0.963 56 Q CA 0.857 56.476 55.803 -0.307 0.000 0.894 56 Q CB -0.752 27.717 28.738 -0.449 0.000 0.965 56 Q HN 0.798 nan 8.270 nan 0.000 0.475 57 H N 1.284 120.307 119.070 -0.079 0.000 2.473 57 H HA 0.428 4.987 4.556 0.004 0.000 0.327 57 H C 0.294 175.611 175.328 -0.018 0.000 1.105 57 H CA -0.842 55.173 56.048 -0.055 0.000 1.280 57 H CB 1.282 31.018 29.762 -0.043 0.000 1.450 57 H HN 0.252 nan 8.280 nan 0.000 0.492 58 I N -0.861 119.790 120.570 0.134 0.000 2.886 58 I HA 0.170 4.342 4.170 0.004 0.000 0.299 58 I C 0.765 176.928 176.117 0.077 0.000 1.044 58 I CA -0.429 60.923 61.300 0.087 0.000 1.310 58 I CB 1.067 39.114 38.000 0.079 0.000 1.441 58 I HN 0.583 nan 8.210 nan 0.000 0.578 59 D N 1.398 121.830 120.400 0.053 0.000 2.178 59 D HA -0.194 4.448 4.640 0.004 0.000 0.201 59 D C 2.128 178.447 176.300 0.031 0.000 0.980 59 D CA 1.868 55.891 54.000 0.038 0.000 0.842 59 D CB 0.227 41.045 40.800 0.030 0.000 0.948 59 D HN 0.779 nan 8.370 nan 0.000 0.472 60 S N -0.598 115.125 115.700 0.038 0.000 2.442 60 S HA -0.209 4.263 4.470 0.004 0.000 0.236 60 S C 1.832 176.450 174.600 0.030 0.000 1.007 60 S CA 0.678 58.899 58.200 0.035 0.000 0.965 60 S CB -0.405 62.821 63.200 0.044 0.000 0.773 60 S HN 0.369 nan 8.310 nan 0.000 0.504 61 Q N 0.608 120.428 119.800 0.034 0.000 2.297 61 Q HA 0.029 4.371 4.340 0.004 0.000 0.204 61 Q C 1.813 177.780 176.000 -0.055 0.000 0.962 61 Q CA 0.643 56.450 55.803 0.006 0.000 0.879 61 Q CB -0.044 28.709 28.738 0.025 0.000 0.947 61 Q HN 0.412 nan 8.270 nan 0.000 0.462 62 K N 1.364 121.739 120.400 -0.042 0.000 2.009 62 K HA -0.145 4.178 4.320 0.004 0.000 0.210 62 K C 1.803 178.379 176.600 -0.040 0.000 1.049 62 K CA 1.334 57.587 56.287 -0.058 0.000 0.929 62 K CB -0.285 32.201 32.500 -0.023 0.000 0.714 62 K HN 0.166 nan 8.250 nan 0.000 0.440 63 K N 0.484 120.874 120.400 -0.017 0.000 2.097 63 K HA -0.064 4.259 4.320 0.004 0.000 0.206 63 K C 2.141 178.736 176.600 -0.009 0.000 1.049 63 K CA 1.199 57.481 56.287 -0.008 0.000 0.933 63 K CB -0.129 32.371 32.500 0.001 0.000 0.717 63 K HN 0.162 nan 8.250 nan 0.000 0.442 64 A N 1.149 123.962 122.820 -0.011 0.000 1.968 64 A HA -0.086 4.236 4.320 0.004 0.000 0.217 64 A C 2.027 179.604 177.584 -0.012 0.000 1.169 64 A CA 0.978 53.013 52.037 -0.004 0.000 0.638 64 A CB -0.404 18.602 19.000 0.009 0.000 0.812 64 A HN 0.153 nan 8.150 nan 0.000 0.446 65 I N -0.252 120.291 120.570 -0.044 0.000 2.226 65 I HA -0.211 3.961 4.170 0.004 0.000 0.245 65 I C 2.380 178.489 176.117 -0.014 0.000 1.100 65 I CA 1.190 62.459 61.300 -0.051 0.000 1.374 65 I CB -0.267 37.648 38.000 -0.143 0.000 1.057 65 I HN 0.249 nan 8.210 nan 0.000 0.413 66 E N 0.545 120.737 120.200 -0.013 0.000 2.077 66 E HA -0.235 4.117 4.350 0.004 0.000 0.193 66 E C 2.144 178.753 176.600 0.015 0.000 0.989 66 E CA 0.986 57.389 56.400 0.005 0.000 0.800 66 E CB -0.422 29.279 29.700 0.002 0.000 0.746 66 E HN 0.429 nan 8.360 nan 0.000 0.452 67 R N 0.197 120.703 120.500 0.010 0.000 2.081 67 R HA -0.132 4.211 4.340 0.004 0.000 0.235 67 R C 2.304 178.618 176.300 0.023 0.000 1.131 67 R CA 1.641 57.749 56.100 0.014 0.000 0.960 67 R CB -0.192 30.114 30.300 0.010 0.000 0.856 67 R HN 0.072 nan 8.270 nan 0.000 0.436 68 M N 1.167 120.783 119.600 0.028 0.000 2.159 68 M HA -0.122 4.361 4.480 0.004 0.000 0.263 68 M C 1.583 177.925 176.300 0.070 0.000 1.063 68 M CA 1.820 57.145 55.300 0.042 0.000 1.110 68 M CB 0.042 32.668 32.600 0.043 0.000 1.374 68 M HN 0.014 nan 8.290 nan 0.000 0.411 69 K N -0.292 120.154 120.400 0.077 0.000 2.097 69 K HA -0.127 4.195 4.320 0.004 0.000 0.205 69 K C 1.583 178.244 176.600 0.101 0.000 1.050 69 K CA 1.364 57.728 56.287 0.128 0.000 0.938 69 K CB -0.295 32.276 32.500 0.118 0.000 0.718 69 K HN 0.351 nan 8.250 nan 0.000 0.442 70 D N 0.308 120.738 120.400 0.050 0.000 2.104 70 D HA -0.129 4.513 4.640 0.004 0.000 0.194 70 D C 1.850 178.147 176.300 -0.004 0.000 0.994 70 D CA 1.398 55.406 54.000 0.012 0.000 0.830 70 D CB -0.412 40.393 40.800 0.008 0.000 0.959 70 D HN 0.106 nan 8.370 nan 0.000 0.452 71 T N 0.985 115.549 114.554 0.017 0.000 2.777 71 T HA -0.043 4.310 4.350 0.004 0.000 0.266 71 T C 2.207 176.919 174.700 0.021 0.000 1.040 71 T CA 0.525 62.634 62.100 0.015 0.000 1.141 71 T CB -0.232 68.651 68.868 0.025 0.000 0.868 71 T HN 0.112 nan 8.240 nan 0.000 0.444 72 L N 0.560 121.819 121.223 0.060 0.000 2.046 72 L HA -0.054 4.288 4.340 0.004 0.000 0.208 72 L C 2.843 179.682 176.870 -0.052 0.000 1.077 72 L CA 1.302 56.204 54.840 0.102 0.000 0.747 72 L CB -0.528 41.678 42.059 0.245 0.000 0.896 72 L HN 0.174 nan 8.230 nan 0.000 0.432 73 R N 0.803 121.136 120.500 -0.279 0.000 2.073 73 R HA -0.197 4.146 4.340 0.004 0.000 0.234 73 R C 2.359 178.509 176.300 -0.250 0.000 1.134 73 R CA 1.733 57.439 56.100 -0.655 0.000 0.952 73 R CB -0.289 29.657 30.300 -0.591 0.000 0.850 73 R HN 0.329 nan 8.270 nan 0.000 0.433 74 I N 0.518 121.009 120.570 -0.131 0.000 2.353 74 I HA -0.141 4.031 4.170 0.004 0.000 0.248 74 I C 2.171 178.259 176.117 -0.049 0.000 1.119 74 I CA 1.262 62.517 61.300 -0.075 0.000 1.417 74 I CB -0.140 37.829 38.000 -0.052 0.000 1.078 74 I HN 0.340 nan 8.210 nan 0.000 0.421 75 A N 0.401 123.209 122.820 -0.019 0.000 1.883 75 A HA -0.330 3.992 4.320 0.004 0.000 0.217 75 A C 2.252 179.841 177.584 0.008 0.000 1.186 75 A CA 2.061 54.104 52.037 0.010 0.000 0.624 75 A CB -1.301 17.730 19.000 0.051 0.000 0.822 75 A HN 0.655 nan 8.150 nan 0.000 0.444 76 Y N 0.477 120.723 120.300 -0.090 0.000 2.128 76 Y HA -0.172 4.380 4.550 0.004 0.000 0.284 76 Y C 1.930 177.774 175.900 -0.093 0.000 1.154 76 Y CA 2.014 60.059 58.100 -0.091 0.000 1.149 76 Y CB -0.356 38.030 38.460 -0.123 0.000 0.976 76 Y HN 0.206 nan 8.280 nan 0.000 0.505 77 L N -0.390 120.718 121.223 -0.192 0.000 2.217 77 L HA -0.138 4.204 4.340 0.004 0.000 0.211 77 L C 2.246 178.981 176.870 -0.225 0.000 1.107 77 L CA 1.690 56.382 54.840 -0.246 0.000 0.783 77 L CB -0.751 41.255 42.059 -0.089 0.000 0.919 77 L HN 0.392 nan 8.230 nan 0.000 0.442 78 T N -4.371 110.088 114.554 -0.158 0.000 3.129 78 T HA 0.045 4.398 4.350 0.004 0.000 0.251 78 T C 0.631 175.259 174.700 -0.120 0.000 1.117 78 T CA -0.133 61.898 62.100 -0.115 0.000 1.034 78 T CB -0.094 68.733 68.868 -0.068 0.000 0.968 78 T HN 0.384 nan 8.240 nan 0.000 0.526 79 E N 0.364 120.460 120.200 -0.174 0.000 2.476 79 E HA -0.175 4.178 4.350 0.004 0.000 0.251 79 E C 0.205 176.778 176.600 -0.044 0.000 1.130 79 E CA 0.035 56.357 56.400 -0.131 0.000 0.736 79 E CB -2.145 27.480 29.700 -0.125 0.000 1.298 79 E HN 0.835 nan 8.360 nan 0.000 0.400 80 A N 1.438 124.244 122.820 -0.023 0.000 2.440 80 A HA 0.211 4.533 4.320 0.004 0.000 0.251 80 A C 0.466 178.082 177.584 0.053 0.000 1.089 80 A CA 0.025 52.069 52.037 0.011 0.000 0.779 80 A CB 0.518 19.524 19.000 0.011 0.000 1.022 80 A HN 0.234 nan 8.150 nan 0.000 0.492 81 K N 2.519 122.951 120.400 0.053 0.000 2.416 81 K HA 0.308 4.630 4.320 0.004 0.000 0.283 81 K C -0.700 175.951 176.600 0.086 0.000 1.037 81 K CA -0.154 56.181 56.287 0.079 0.000 0.995 81 K CB 0.257 32.788 32.500 0.052 0.000 0.938 81 K HN 0.436 nan 8.250 nan 0.000 0.475 82 V N 5.052 125.048 119.914 0.137 0.000 2.461 82 V HA 0.020 4.143 4.120 0.004 0.000 0.275 82 V C 1.295 177.401 176.094 0.020 0.000 1.047 82 V CA -0.127 62.236 62.300 0.106 0.000 0.955 82 V CB 1.207 33.161 31.823 0.218 0.000 0.988 82 V HN 0.964 nan 8.190 nan 0.000 0.471 83 E N 4.483 124.678 120.200 -0.007 0.000 2.022 83 E HA 0.068 4.420 4.350 0.004 0.000 0.190 83 E C 0.319 176.877 176.600 -0.070 0.000 0.973 83 E CA 0.709 57.091 56.400 -0.031 0.000 0.816 83 E CB 0.416 30.103 29.700 -0.022 0.000 0.781 83 E HN 0.635 nan 8.360 nan 0.000 0.456 84 K N 0.123 120.479 120.400 -0.074 0.000 2.435 84 K HA 0.507 4.830 4.320 0.004 0.000 0.251 84 K C -1.163 175.359 176.600 -0.130 0.000 0.954 84 K CA -0.570 55.658 56.287 -0.099 0.000 0.820 84 K CB 2.321 34.778 32.500 -0.071 0.000 1.292 84 K HN 0.043 nan 8.250 nan 0.000 0.436 85 L N 1.461 122.579 121.223 -0.176 0.000 2.362 85 L HA 0.436 4.778 4.340 0.004 0.000 0.275 85 L C -0.684 176.096 176.870 -0.150 0.000 0.998 85 L CA -1.035 53.672 54.840 -0.223 0.000 0.820 85 L CB 1.875 43.647 42.059 -0.479 0.000 1.270 85 L HN 0.688 nan 8.230 nan 0.000 0.415 86 c N 5.287 123.787 118.600 -0.165 0.000 2.415 86 c HA 0.702 5.275 4.570 0.004 0.000 0.369 86 c C 0.224 174.166 174.090 -0.246 0.000 1.279 86 c CA -0.404 55.810 56.329 -0.192 0.000 1.886 86 c CB -0.099 42.260 42.510 -0.251 0.000 2.468 86 c HN 0.603 nan 8.230 nan 0.000 0.553 87 V N 4.668 124.481 119.914 -0.169 0.000 2.962 87 V HA 0.671 4.793 4.120 0.004 0.000 0.313 87 V C -0.773 175.202 176.094 -0.198 0.000 1.099 87 V CA -0.947 61.284 62.300 -0.115 0.000 0.971 87 V CB 1.612 33.549 31.823 0.190 0.000 1.028 87 V HN 0.920 nan 8.190 nan 0.000 0.430 88 W N 3.511 124.814 121.300 0.004 0.000 2.345 88 W HA 0.299 4.962 4.660 0.004 0.000 0.308 88 W C 0.550 176.962 176.519 -0.178 0.000 1.273 88 W CA 0.019 57.338 57.345 -0.043 0.000 1.243 88 W CB 0.982 30.433 29.460 -0.016 0.000 1.260 88 W HN 1.034 nan 8.180 nan 0.000 0.509 89 N N 1.212 119.847 118.700 -0.109 0.000 2.268 89 N HA -0.140 4.603 4.740 0.004 0.000 0.204 89 N C 0.384 175.792 175.510 -0.171 0.000 1.124 89 N CA 0.031 52.747 53.050 -0.557 0.000 0.838 89 N CB -0.410 37.834 38.487 -0.406 0.000 0.994 89 N HN 0.235 nan 8.380 nan 0.000 0.489 90 N N 0.221 118.926 118.700 0.009 0.000 2.276 90 N HA 0.052 4.794 4.740 0.004 0.000 0.212 90 N C -0.589 174.949 175.510 0.047 0.000 1.127 90 N CA -0.011 53.064 53.050 0.041 0.000 0.834 90 N CB 0.297 38.815 38.487 0.052 0.000 1.014 90 N HN 0.012 nan 8.380 nan 0.000 0.491 91 K N -0.367 120.078 120.400 0.075 0.000 2.477 91 K HA 0.460 4.782 4.320 0.004 0.000 0.255 91 K C -1.018 175.692 176.600 0.183 0.000 0.952 91 K CA -0.413 55.936 56.287 0.103 0.000 0.826 91 K CB 1.993 34.557 32.500 0.106 0.000 1.331 91 K HN -0.087 nan 8.250 nan 0.000 0.437 92 T N 2.988 117.625 114.554 0.138 0.000 2.840 92 T HA 0.403 4.755 4.350 0.004 0.000 0.287 92 T C -2.428 172.318 174.700 0.077 0.000 0.991 92 T CA -1.299 60.879 62.100 0.130 0.000 0.964 92 T CB 1.589 70.507 68.868 0.083 0.000 0.954 92 T HN 0.273 nan 8.240 nan 0.000 0.438 93 P HA 0.187 nan 4.420 nan 0.000 0.270 93 P C -0.187 177.249 177.300 0.226 0.000 1.223 93 P CA -0.411 62.726 63.100 0.061 0.000 0.785 93 P CB 0.289 31.981 31.700 -0.013 0.000 0.923 94 H N -0.267 118.856 119.070 0.087 0.000 3.115 94 H HA 0.219 4.778 4.556 0.004 0.000 0.324 94 H C 0.466 175.969 175.328 0.291 0.000 1.007 94 H CA 0.116 56.298 56.048 0.223 0.000 1.385 94 H CB -0.365 29.578 29.762 0.302 0.000 1.351 94 H HN 0.407 nan 8.280 nan 0.000 0.592 95 A N 5.107 128.161 122.820 0.391 0.000 2.274 95 A HA 0.377 4.699 4.320 0.004 0.000 0.309 95 A C 0.311 178.121 177.584 0.377 0.000 1.226 95 A CA -0.711 51.556 52.037 0.385 0.000 0.853 95 A CB 0.046 19.288 19.000 0.404 0.000 1.146 95 A HN 0.709 nan 8.150 nan 0.000 0.518 96 I N 2.447 123.178 120.570 0.269 0.000 2.533 96 I HA 0.145 4.318 4.170 0.004 0.000 0.284 96 I C 1.312 177.478 176.117 0.083 0.000 1.109 96 I CA 0.226 61.591 61.300 0.108 0.000 1.412 96 I CB 1.347 39.392 38.000 0.073 0.000 1.396 96 I HN 0.789 nan 8.210 nan 0.000 0.543 97 A N 5.355 128.028 122.820 -0.245 0.000 2.055 97 A HA 0.718 5.041 4.320 0.004 0.000 0.205 97 A C 0.798 178.220 177.584 -0.270 0.000 1.235 97 A CA 0.720 52.466 52.037 -0.485 0.000 0.822 97 A CB 0.302 18.512 19.000 -1.317 0.000 0.903 97 A HN 0.765 nan 8.150 nan 0.000 0.473 98 A N -1.090 121.595 122.820 -0.224 0.000 2.612 98 A HA 0.687 5.010 4.320 0.004 0.000 0.293 98 A C -1.393 176.124 177.584 -0.112 0.000 1.075 98 A CA -0.244 51.708 52.037 -0.141 0.000 0.680 98 A CB 0.664 19.574 19.000 -0.150 0.000 1.279 98 A HN 0.688 nan 8.150 nan 0.000 0.411 99 I N 0.895 121.424 120.570 -0.070 0.000 2.686 99 I HA 0.679 4.851 4.170 0.004 0.000 0.295 99 I C -0.397 175.697 176.117 -0.038 0.000 1.114 99 I CA -0.333 60.935 61.300 -0.053 0.000 1.038 99 I CB 2.274 40.264 38.000 -0.017 0.000 1.238 99 I HN 0.894 nan 8.210 nan 0.000 0.420 100 S N 7.253 122.931 115.700 -0.037 0.000 2.500 100 S HA 0.727 5.199 4.470 0.004 0.000 0.301 100 S C -0.849 173.746 174.600 -0.010 0.000 1.092 100 S CA -0.864 57.322 58.200 -0.023 0.000 1.030 100 S CB 1.794 64.976 63.200 -0.030 0.000 1.031 100 S HN 0.620 nan 8.310 nan 0.000 0.483 101 M N 2.508 122.108 119.600 -0.000 0.000 2.393 101 M HA 0.770 5.252 4.480 0.004 0.000 0.316 101 M C -0.588 175.715 176.300 0.005 0.000 1.087 101 M CA -0.523 54.783 55.300 0.010 0.000 0.937 101 M CB 2.284 34.895 32.600 0.018 0.000 1.668 101 M HN 1.007 nan 8.290 nan 0.000 0.438 102 A N 2.612 125.436 122.820 0.007 0.000 2.566 102 A HA 0.643 4.965 4.320 0.004 0.000 0.297 102 A C -1.310 176.279 177.584 0.008 0.000 1.059 102 A CA -0.804 51.236 52.037 0.004 0.000 0.691 102 A CB 1.511 20.510 19.000 -0.002 0.000 1.282 102 A HN 0.771 nan 8.150 nan 0.000 0.401 103 N N 0.000 118.704 118.700 0.006 0.000 1.763 103 N HA 0.000 4.742 4.740 0.004 0.000 0.220 103 N CA 0.000 53.055 53.050 0.008 0.000 0.885 103 N CB 0.000 38.490 38.487 0.005 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667