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 1s5e_1_D 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 0.000 174.704 174.700 0.006 0.000 1.109 1 T CA 0.000 62.104 62.100 0.007 0.000 1.349 1 T CB 0.000 68.874 68.868 0.011 0.000 0.612 2 P HA 0.472 nan 4.420 nan 0.000 0.269 2 P C 0.370 177.675 177.300 0.007 0.000 1.215 2 P CA -0.209 62.896 63.100 0.008 0.000 0.780 2 P CB 0.684 32.394 31.700 0.018 0.000 0.898 3 Q N 0.952 120.754 119.800 0.003 0.000 2.319 3 Q HA 0.142 4.482 4.340 -0.000 0.000 0.209 3 Q C 0.728 176.728 176.000 -0.001 0.000 0.884 3 Q CA 0.791 56.594 55.803 0.001 0.000 0.938 3 Q CB -0.343 28.394 28.738 -0.001 0.000 1.098 3 Q HN 0.881 nan 8.270 nan 0.000 0.517 4 N N -3.215 115.484 118.700 -0.002 0.000 3.020 4 N HA 0.342 5.082 4.740 -0.000 0.000 0.248 4 N C 0.150 175.654 175.510 -0.009 0.000 1.480 4 N CA -0.424 52.622 53.050 -0.007 0.000 0.874 4 N CB 0.434 38.915 38.487 -0.010 0.000 1.433 4 N HN -0.009 nan 8.380 nan 0.000 0.530 5 I N -0.483 120.075 120.570 -0.019 0.000 2.394 5 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 5 I C 1.020 177.116 176.117 -0.035 0.000 1.136 5 I CA 1.451 62.733 61.300 -0.031 0.000 1.425 5 I CB -0.093 37.878 38.000 -0.048 0.000 1.079 5 I HN 0.717 nan 8.210 nan 0.000 0.425 6 T N 0.447 114.982 114.554 -0.032 0.000 2.746 6 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 6 T C 1.440 176.128 174.700 -0.019 0.000 1.039 6 T CA 1.645 63.725 62.100 -0.033 0.000 1.142 6 T CB -0.271 68.579 68.868 -0.029 0.000 0.866 6 T HN 0.375 nan 8.240 nan 0.000 0.444 7 D N 0.803 121.196 120.400 -0.011 0.000 2.149 7 D HA 0.027 4.666 4.640 -0.000 0.000 0.201 7 D C 2.034 178.339 176.300 0.008 0.000 0.972 7 D CA 0.399 54.396 54.000 -0.005 0.000 0.835 7 D CB -0.411 40.385 40.800 -0.006 0.000 0.966 7 D HN 0.250 nan 8.370 nan 0.000 0.476 8 L N 0.176 121.413 121.223 0.022 0.000 2.017 8 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 8 L C 2.497 179.448 176.870 0.135 0.000 1.073 8 L CA 1.378 56.261 54.840 0.073 0.000 0.745 8 L CB -0.275 41.824 42.059 0.066 0.000 0.894 8 L HN 0.125 nan 8.230 nan 0.000 0.432 9 C N 0.160 119.496 119.300 0.059 0.000 2.401 9 C HA -0.182 4.278 4.460 -0.000 0.000 0.276 9 C C 3.002 178.048 174.990 0.093 0.000 1.233 9 C CA 0.963 60.008 59.018 0.046 0.000 1.753 9 C CB -1.215 26.491 27.740 -0.058 0.000 2.029 9 C HN 0.683 nan 8.230 nan 0.000 0.478 10 A N -0.204 122.638 122.820 0.037 0.000 2.125 10 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 10 A C 1.975 179.553 177.584 -0.010 0.000 1.156 10 A CA 1.399 53.446 52.037 0.016 0.000 0.671 10 A CB -0.452 18.546 19.000 -0.004 0.000 0.794 10 A HN 0.734 nan 8.150 nan 0.000 0.459 11 E N -1.144 119.020 120.200 -0.060 0.000 2.482 11 E HA 0.010 4.360 4.350 -0.000 0.000 0.196 11 E C -0.771 175.546 176.600 -0.472 0.000 1.047 11 E CA 0.389 56.623 56.400 -0.277 0.000 0.869 11 E CB -0.099 29.356 29.700 -0.407 0.000 0.836 11 E HN 0.755 nan 8.360 nan 0.000 0.520 12 Y N -1.047 119.280 120.300 0.046 0.000 2.429 12 Y HA 0.177 4.727 4.550 -0.000 0.000 0.342 12 Y C 1.285 177.261 175.900 0.127 0.000 1.004 12 Y CA -0.848 57.311 58.100 0.098 0.000 1.075 12 Y CB 1.221 39.741 38.460 0.099 0.000 1.214 12 Y HN -0.125 nan 8.280 nan 0.000 0.455 13 H N 1.897 121.078 119.070 0.186 0.000 2.372 13 H HA -0.059 4.497 4.556 -0.000 0.000 0.301 13 H C 0.541 175.939 175.328 0.117 0.000 1.065 13 H CA 1.999 58.114 56.048 0.112 0.000 1.364 13 H CB 0.217 30.030 29.762 0.085 0.000 1.406 13 H HN 0.785 nan 8.280 nan 0.000 0.521 14 N N 0.250 118.969 118.700 0.031 0.000 2.378 14 N HA 0.025 4.765 4.740 -0.000 0.000 0.243 14 N C -0.586 174.941 175.510 0.028 0.000 1.137 14 N CA 0.194 53.209 53.050 -0.057 0.000 0.862 14 N CB 0.378 38.893 38.487 0.047 0.000 1.116 14 N HN 0.207 nan 8.380 nan 0.000 0.499 15 T N -2.057 112.472 114.554 -0.042 0.000 2.932 15 T HA 0.451 4.801 4.350 -0.000 0.000 0.289 15 T C -0.674 173.917 174.700 -0.183 0.000 1.039 15 T CA -0.822 61.167 62.100 -0.184 0.000 1.024 15 T CB 2.167 70.870 68.868 -0.274 0.000 1.090 15 T HN 0.384 nan 8.240 nan 0.000 0.496 16 Q N 0.637 120.279 119.800 -0.264 0.000 2.462 16 Q HA 0.636 4.976 4.340 -0.000 0.000 0.285 16 Q C -1.509 174.296 176.000 -0.324 0.000 1.035 16 Q CA -1.245 54.396 55.803 -0.270 0.000 0.799 16 Q CB 1.579 30.127 28.738 -0.317 0.000 1.452 16 Q HN 0.550 nan 8.270 nan 0.000 0.404 17 I N 1.868 122.277 120.570 -0.269 0.000 2.440 17 I HA 0.312 4.482 4.170 -0.000 0.000 0.294 17 I C -0.441 175.498 176.117 -0.296 0.000 0.995 17 I CA -0.330 60.830 61.300 -0.232 0.000 1.306 17 I CB 0.874 38.795 38.000 -0.131 0.000 1.407 17 I HN 0.729 nan 8.210 nan 0.000 0.501 18 H N 2.754 121.772 119.070 -0.085 0.000 2.489 18 H HA 0.380 4.936 4.556 -0.000 0.000 0.343 18 H C -0.463 174.792 175.328 -0.121 0.000 1.086 18 H CA -0.442 55.569 56.048 -0.061 0.000 1.198 18 H CB 1.657 31.404 29.762 -0.024 0.000 1.490 18 H HN 0.414 nan 8.280 nan 0.000 0.504 19 T N 4.552 119.131 114.554 0.042 0.000 2.770 19 T HA 0.202 4.552 4.350 -0.000 0.000 0.297 19 T C 0.940 175.593 174.700 -0.078 0.000 0.997 19 T CA -0.383 61.697 62.100 -0.033 0.000 0.949 19 T CB 0.584 69.441 68.868 -0.019 0.000 0.941 19 T HN 0.423 nan 8.240 nan 0.000 0.457 20 L N 2.679 123.808 121.223 -0.157 0.000 2.349 20 L HA 0.304 4.644 4.340 -0.000 0.000 0.200 20 L C 0.924 177.729 176.870 -0.108 0.000 1.064 20 L CA -0.087 54.609 54.840 -0.241 0.000 0.821 20 L CB -0.336 41.374 42.059 -0.583 0.000 1.027 20 L HN 0.654 nan 8.230 nan 0.000 0.476 21 N N 1.160 119.824 118.700 -0.059 0.000 2.705 21 N HA -0.221 4.519 4.740 -0.000 0.000 0.255 21 N C -0.870 174.663 175.510 0.039 0.000 1.008 21 N CA 0.540 53.589 53.050 -0.002 0.000 0.742 21 N CB -0.759 37.726 38.487 -0.003 0.000 0.906 21 N HN 0.335 nan 8.380 nan 0.000 0.541 22 D N -0.344 120.112 120.400 0.093 0.000 2.623 22 D HA 0.229 4.869 4.640 -0.000 0.000 0.241 22 D C -0.911 175.576 176.300 0.311 0.000 1.241 22 D CA -0.820 53.291 54.000 0.186 0.000 0.788 22 D CB 1.155 42.085 40.800 0.217 0.000 1.413 22 D HN 0.211 nan 8.370 nan 0.000 0.429 23 K N 1.200 121.747 120.400 0.245 0.000 2.180 23 K HA 0.433 4.753 4.320 -0.000 0.000 0.251 23 K C 0.034 176.757 176.600 0.205 0.000 1.014 23 K CA -0.512 55.894 56.287 0.198 0.000 0.913 23 K CB 0.750 33.299 32.500 0.083 0.000 1.008 23 K HN 0.374 nan 8.250 nan 0.000 0.490 24 I N 2.434 123.027 120.570 0.039 0.000 2.496 24 I HA -0.016 4.154 4.170 -0.000 0.000 0.285 24 I C 0.776 176.949 176.117 0.093 0.000 1.080 24 I CA -0.250 60.929 61.300 -0.202 0.000 1.404 24 I CB 0.391 38.368 38.000 -0.039 0.000 1.403 24 I HN 0.691 nan 8.210 nan 0.000 0.539 25 F N 5.110 125.002 119.950 -0.097 0.000 2.219 25 F HA 0.005 4.532 4.527 -0.000 0.000 0.294 25 F C 1.241 177.131 175.800 0.150 0.000 1.086 25 F CA 0.493 58.532 58.000 0.065 0.000 1.330 25 F CB 0.335 39.354 39.000 0.031 0.000 1.047 25 F HN 0.514 nan 8.300 nan 0.000 0.495 26 S N -1.361 114.370 115.700 0.052 0.000 2.546 26 S HA 0.429 4.899 4.470 -0.000 0.000 0.274 26 S C -1.575 172.853 174.600 -0.287 0.000 1.121 26 S CA -0.590 57.498 58.200 -0.187 0.000 0.887 26 S CB 1.687 64.848 63.200 -0.065 0.000 1.094 26 S HN 0.209 nan 8.310 nan 0.000 0.474 27 Y N 1.185 121.067 120.300 -0.695 0.000 2.361 27 Y HA 0.655 5.205 4.550 -0.000 0.000 0.337 27 Y C -0.933 174.766 175.900 -0.335 0.000 0.965 27 Y CA -0.125 57.665 58.100 -0.515 0.000 1.091 27 Y CB 2.163 40.196 38.460 -0.713 0.000 1.182 27 Y HN 0.878 nan 8.280 nan 0.000 0.450 28 T N 6.309 120.362 114.554 -0.834 0.000 2.861 28 T HA 0.375 4.725 4.350 -0.000 0.000 0.287 28 T C -1.566 172.734 174.700 -0.666 0.000 1.003 28 T CA -0.794 60.984 62.100 -0.536 0.000 0.977 28 T CB 1.560 70.246 68.868 -0.304 0.000 0.996 28 T HN 0.704 nan 8.240 nan 0.000 0.448 29 E N 1.394 121.378 120.200 -0.361 0.000 2.314 29 E HA 0.607 4.957 4.350 -0.000 0.000 0.272 29 E C -1.485 175.056 176.600 -0.099 0.000 0.884 29 E CA -0.646 55.623 56.400 -0.218 0.000 0.753 29 E CB 1.811 31.478 29.700 -0.055 0.000 1.213 29 E HN 0.532 nan 8.360 nan 0.000 0.432 30 S N 3.249 118.909 115.700 -0.068 0.000 2.538 30 S HA 0.374 4.844 4.470 -0.000 0.000 0.288 30 S C -0.098 174.490 174.600 -0.019 0.000 1.108 30 S CA -0.720 57.456 58.200 -0.040 0.000 0.971 30 S CB 1.012 64.186 63.200 -0.045 0.000 1.041 30 S HN 0.545 nan 8.310 nan 0.000 0.483 31 L N 2.785 124.001 121.223 -0.012 0.000 2.693 31 L HA 0.718 5.058 4.340 -0.000 0.000 0.235 31 L C 0.788 177.654 176.870 -0.006 0.000 1.127 31 L CA -0.168 54.669 54.840 -0.005 0.000 0.914 31 L CB -0.592 41.467 42.059 -0.000 0.000 1.193 31 L HN 0.589 nan 8.230 nan 0.000 0.502 32 A N 1.004 123.818 122.820 -0.009 0.000 2.477 32 A HA 0.547 4.867 4.320 -0.000 0.000 0.246 32 A C 1.009 178.589 177.584 -0.006 0.000 1.078 32 A CA 0.216 52.248 52.037 -0.008 0.000 0.770 32 A CB -0.398 18.595 19.000 -0.012 0.000 1.011 32 A HN 0.443 nan 8.150 nan 0.000 0.494 33 G N 1.262 110.060 108.800 -0.004 0.000 2.272 33 G HA2 0.373 4.333 3.960 -0.000 0.000 0.247 33 G HA3 0.373 4.333 3.960 -0.000 0.000 0.247 33 G C 0.560 175.459 174.900 -0.002 0.000 1.272 33 G CA 0.215 45.313 45.100 -0.002 0.000 0.921 33 G HN 0.934 nan 8.290 nan 0.000 0.495 34 K N 0.460 120.860 120.400 -0.000 0.000 3.553 34 K HA -0.147 4.173 4.320 -0.000 0.000 0.303 34 K C 0.821 177.422 176.600 0.001 0.000 1.327 34 K CA 1.308 57.596 56.287 0.002 0.000 0.983 34 K CB -0.906 31.594 32.500 0.000 0.000 1.275 34 K HN 0.626 nan 8.250 nan 0.000 0.453 35 R N 1.109 121.608 120.500 -0.002 0.000 2.772 35 R HA 0.143 4.483 4.340 -0.000 0.000 0.358 35 R C -0.759 175.537 176.300 -0.007 0.000 1.143 35 R CA -0.257 55.841 56.100 -0.005 0.000 1.153 35 R CB 0.494 30.787 30.300 -0.011 0.000 1.329 35 R HN 0.132 nan 8.270 nan 0.000 0.615 36 E N 2.517 122.716 120.200 -0.002 0.000 1.814 36 E HA 0.184 4.534 4.350 -0.000 0.000 0.264 36 E C 0.534 177.133 176.600 -0.001 0.000 1.179 36 E CA 0.128 56.526 56.400 -0.003 0.000 0.972 36 E CB 0.350 30.051 29.700 0.001 0.000 1.077 36 E HN 0.310 nan 8.360 nan 0.000 0.417 37 M N -0.615 118.978 119.600 -0.011 0.000 2.721 37 M HA 0.857 5.337 4.480 -0.000 0.000 0.271 37 M C -1.600 174.673 176.300 -0.046 0.000 1.259 37 M CA -1.236 54.058 55.300 -0.011 0.000 0.835 37 M CB 1.824 34.422 32.600 -0.004 0.000 1.689 37 M HN 0.152 nan 8.290 nan 0.000 0.470 38 A N 1.428 124.218 122.820 -0.049 0.000 2.401 38 A HA 0.943 5.263 4.320 -0.000 0.000 0.310 38 A C -1.311 176.198 177.584 -0.125 0.000 1.075 38 A CA -0.811 51.136 52.037 -0.150 0.000 0.746 38 A CB 1.439 20.375 19.000 -0.106 0.000 1.277 38 A HN 0.828 nan 8.150 nan 0.000 0.425 39 I N 2.140 122.570 120.570 -0.234 0.000 2.533 39 I HA 0.482 4.652 4.170 -0.000 0.000 0.290 39 I C -0.636 175.385 176.117 -0.159 0.000 1.056 39 I CA -0.532 60.692 61.300 -0.126 0.000 1.057 39 I CB 2.005 39.936 38.000 -0.115 0.000 1.240 39 I HN 0.724 nan 8.210 nan 0.000 0.423 40 I N 2.151 122.720 120.570 -0.001 0.000 2.740 40 I HA 0.858 5.028 4.170 -0.000 0.000 0.303 40 I C -0.251 175.896 176.117 0.050 0.000 1.044 40 I CA -0.353 60.950 61.300 0.007 0.000 1.064 40 I CB 2.331 40.373 38.000 0.069 0.000 1.249 40 I HN 0.607 nan 8.210 nan 0.000 0.433 41 T N 0.522 115.061 114.554 -0.025 0.000 2.901 41 T HA 0.711 5.061 4.350 -0.000 0.000 0.293 41 T C -0.914 173.736 174.700 -0.083 0.000 1.084 41 T CA -0.554 61.581 62.100 0.058 0.000 1.008 41 T CB 1.699 70.624 68.868 0.094 0.000 1.170 41 T HN 0.459 nan 8.240 nan 0.000 0.509 42 F N 0.000 120.058 119.950 0.179 0.000 2.575 42 F HA 0.527 5.054 4.527 -0.000 0.000 0.330 42 F C 1.863 177.650 175.800 -0.022 0.000 1.056 42 F CA -0.950 57.150 58.000 0.166 0.000 0.964 42 F CB 2.056 41.147 39.000 0.151 0.000 1.258 42 F HN 0.725 nan 8.300 nan 0.000 0.484 43 K N -0.599 119.851 120.400 0.083 0.000 2.360 43 K HA -0.141 4.178 4.320 -0.000 0.000 0.201 43 K C 0.795 177.277 176.600 -0.196 0.000 1.046 43 K CA 1.643 57.738 56.287 -0.320 0.000 0.945 43 K CB -1.196 31.198 32.500 -0.177 0.000 0.750 43 K HN 0.757 nan 8.250 nan 0.000 0.464 44 N N 0.301 118.981 118.700 -0.033 0.000 2.521 44 N HA 0.115 4.855 4.740 -0.000 0.000 0.188 44 N C 1.493 176.968 175.510 -0.057 0.000 1.146 44 N CA 0.952 53.977 53.050 -0.041 0.000 0.893 44 N CB -0.013 38.469 38.487 -0.009 0.000 0.975 44 N HN 0.674 nan 8.380 nan 0.000 0.451 45 G N -1.199 107.563 108.800 -0.062 0.000 2.213 45 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.236 45 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.236 45 G C 0.256 175.116 174.900 -0.067 0.000 0.991 45 G CA 0.117 45.174 45.100 -0.072 0.000 0.629 45 G HN 0.820 nan 8.290 nan 0.000 0.517 46 A N 0.526 123.332 122.820 -0.023 0.000 2.548 46 A HA 0.560 4.880 4.320 -0.000 0.000 0.247 46 A C 0.601 178.082 177.584 -0.172 0.000 1.067 46 A CA 1.672 53.625 52.037 -0.141 0.000 0.757 46 A CB 0.186 19.175 19.000 -0.018 0.000 0.996 46 A HN 0.854 nan 8.150 nan 0.000 0.504 47 T N 2.643 116.840 114.554 -0.594 0.000 2.861 47 T HA 0.678 5.028 4.350 -0.000 0.000 0.287 47 T C -0.976 173.234 174.700 -0.816 0.000 1.003 47 T CA 0.047 61.879 62.100 -0.446 0.000 0.977 47 T CB 0.532 69.239 68.868 -0.267 0.000 0.996 47 T HN 0.400 nan 8.240 nan 0.000 0.448 48 F N 1.482 121.487 119.950 0.092 0.000 2.599 48 F HA 0.556 5.083 4.527 0.000 0.000 0.311 48 F C -0.004 175.849 175.800 0.088 0.000 1.076 48 F CA -1.131 56.942 58.000 0.123 0.000 0.937 48 F CB 2.059 41.173 39.000 0.190 0.000 1.282 48 F HN 0.477 nan 8.300 nan 0.000 0.460 49 Q N 0.240 120.212 119.800 0.286 0.000 2.399 49 Q HA 0.846 5.186 4.340 -0.000 0.000 0.276 49 Q C -1.930 174.191 176.000 0.201 0.000 1.098 49 Q CA -1.149 54.760 55.803 0.177 0.000 0.827 49 Q CB 2.575 31.386 28.738 0.123 0.000 1.386 49 Q HN 0.430 nan 8.270 nan 0.000 0.443 50 V N 1.924 121.922 119.914 0.140 0.000 2.350 50 V HA 0.211 4.331 4.120 -0.000 0.000 0.276 50 V C -0.074 176.087 176.094 0.111 0.000 1.028 50 V CA -0.579 61.804 62.300 0.140 0.000 0.860 50 V CB 1.004 32.891 31.823 0.106 0.000 0.990 50 V HN 0.775 nan 8.190 nan 0.000 0.453 51 E N 2.518 122.806 120.200 0.146 0.000 2.404 51 E HA 0.204 4.554 4.350 -0.000 0.000 0.261 51 E C -0.400 176.252 176.600 0.086 0.000 1.074 51 E CA -0.435 56.044 56.400 0.131 0.000 0.917 51 E CB 1.236 31.055 29.700 0.199 0.000 0.965 51 E HN 0.487 nan 8.360 nan 0.000 0.433 52 V N 4.511 124.469 119.914 0.072 0.000 2.617 52 V HA -0.023 4.097 4.120 -0.000 0.000 0.304 52 V C -1.987 174.157 176.094 0.085 0.000 1.040 52 V CA -0.981 61.349 62.300 0.050 0.000 1.149 52 V CB -0.105 31.741 31.823 0.039 0.000 0.914 52 V HN 0.615 nan 8.190 nan 0.000 0.487 53 P HA 0.315 nan 4.420 nan 0.000 0.265 53 P C 0.262 177.661 177.300 0.165 0.000 1.193 53 P CA 0.607 63.719 63.100 0.021 0.000 0.765 53 P CB 0.596 32.266 31.700 -0.049 0.000 0.823 54 G N 0.246 109.262 108.800 0.360 0.000 2.749 54 G HA2 0.360 4.320 3.960 -0.000 0.000 0.300 54 G HA3 0.360 4.320 3.960 -0.000 0.000 0.300 54 G C 0.723 175.659 174.900 0.059 0.000 1.352 54 G CA -0.059 45.119 45.100 0.130 0.000 0.789 54 G HN 0.334 nan 8.290 nan 0.000 0.509 55 S N -0.486 115.200 115.700 -0.023 0.000 2.474 55 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 55 S C 1.880 176.416 174.600 -0.107 0.000 0.997 55 S CA 1.836 60.009 58.200 -0.045 0.000 0.949 55 S CB -0.154 63.020 63.200 -0.043 0.000 0.766 55 S HN 0.725 nan 8.310 nan 0.000 0.517 56 Q N 1.158 120.821 119.800 -0.227 0.000 2.435 56 Q HA -0.010 4.330 4.340 -0.000 0.000 0.207 56 Q C -0.428 175.330 176.000 -0.404 0.000 0.956 56 Q CA 0.809 56.399 55.803 -0.354 0.000 0.917 56 Q CB -0.683 27.757 28.738 -0.496 0.000 0.997 56 Q HN 0.772 nan 8.270 nan 0.000 0.497 57 H N 1.233 120.241 119.070 -0.103 0.000 2.473 57 H HA 0.450 5.006 4.556 -0.000 0.000 0.327 57 H C 0.197 175.502 175.328 -0.039 0.000 1.105 57 H CA -0.785 55.214 56.048 -0.082 0.000 1.280 57 H CB 1.332 31.055 29.762 -0.065 0.000 1.450 57 H HN 0.260 nan 8.280 nan 0.000 0.492 58 I N -0.977 119.657 120.570 0.107 0.000 2.834 58 I HA 0.202 4.372 4.170 -0.000 0.000 0.305 58 I C 0.438 176.597 176.117 0.071 0.000 1.008 58 I CA -0.712 60.631 61.300 0.071 0.000 1.273 58 I CB 1.045 39.082 38.000 0.061 0.000 1.432 58 I HN 0.454 nan 8.210 nan 0.000 0.557 59 D N 1.782 122.211 120.400 0.049 0.000 2.158 59 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 59 D C 2.308 178.629 176.300 0.035 0.000 0.995 59 D CA 2.147 56.169 54.000 0.036 0.000 0.846 59 D CB -0.162 40.654 40.800 0.028 0.000 0.941 59 D HN 0.806 nan 8.370 nan 0.000 0.456 60 S N -0.111 115.615 115.700 0.044 0.000 2.442 60 S HA -0.157 4.313 4.470 -0.000 0.000 0.236 60 S C 1.736 176.363 174.600 0.046 0.000 1.007 60 S CA 0.696 58.922 58.200 0.044 0.000 0.965 60 S CB -0.304 62.928 63.200 0.052 0.000 0.773 60 S HN 0.323 nan 8.310 nan 0.000 0.504 61 Q N 0.409 120.241 119.800 0.054 0.000 2.389 61 Q HA 0.100 4.440 4.340 -0.000 0.000 0.204 61 Q C 1.699 177.684 176.000 -0.024 0.000 0.944 61 Q CA 0.422 56.250 55.803 0.043 0.000 0.908 61 Q CB 0.014 28.808 28.738 0.094 0.000 1.002 61 Q HN 0.348 nan 8.270 nan 0.000 0.493 62 K N 1.179 121.564 120.400 -0.025 0.000 2.009 62 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 62 K C 2.346 178.924 176.600 -0.035 0.000 1.049 62 K CA 1.979 58.235 56.287 -0.052 0.000 0.929 62 K CB -0.779 31.706 32.500 -0.024 0.000 0.714 62 K HN 0.194 nan 8.250 nan 0.000 0.440 63 K N 1.080 121.474 120.400 -0.010 0.000 2.147 63 K HA 0.037 4.357 4.320 -0.000 0.000 0.205 63 K C 2.284 178.885 176.600 0.001 0.000 1.049 63 K CA 1.683 57.969 56.287 -0.002 0.000 0.936 63 K CB -0.960 31.544 32.500 0.007 0.000 0.722 63 K HN 0.307 nan 8.250 nan 0.000 0.446 64 A N 0.654 123.477 122.820 0.006 0.000 1.968 64 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 64 A C 2.398 179.989 177.584 0.011 0.000 1.169 64 A CA 1.260 53.308 52.037 0.017 0.000 0.638 64 A CB -0.266 18.755 19.000 0.035 0.000 0.812 64 A HN 0.483 nan 8.150 nan 0.000 0.446 65 I N -0.072 120.486 120.570 -0.020 0.000 2.208 65 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 65 I C 2.365 178.479 176.117 -0.004 0.000 1.097 65 I CA 1.313 62.593 61.300 -0.032 0.000 1.363 65 I CB -0.260 37.662 38.000 -0.131 0.000 1.051 65 I HN 0.272 nan 8.210 nan 0.000 0.413 66 E N 0.465 120.660 120.200 -0.008 0.000 2.110 66 E HA -0.241 4.108 4.350 -0.000 0.000 0.193 66 E C 2.129 178.741 176.600 0.020 0.000 0.988 66 E CA 0.982 57.387 56.400 0.008 0.000 0.804 66 E CB -0.429 29.272 29.700 0.003 0.000 0.745 66 E HN 0.480 nan 8.360 nan 0.000 0.458 67 R N 0.370 120.881 120.500 0.018 0.000 2.081 67 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 67 R C 2.303 178.621 176.300 0.031 0.000 1.131 67 R CA 1.613 57.726 56.100 0.021 0.000 0.960 67 R CB -0.225 30.087 30.300 0.019 0.000 0.856 67 R HN 0.064 nan 8.270 nan 0.000 0.436 68 M N 1.232 120.855 119.600 0.039 0.000 2.159 68 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 68 M C 1.582 177.928 176.300 0.078 0.000 1.063 68 M CA 1.816 57.148 55.300 0.055 0.000 1.110 68 M CB 0.045 32.683 32.600 0.063 0.000 1.374 68 M HN 0.056 nan 8.290 nan 0.000 0.411 69 K N -0.231 120.218 120.400 0.081 0.000 2.097 69 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 69 K C 1.608 178.265 176.600 0.095 0.000 1.050 69 K CA 1.410 57.772 56.287 0.124 0.000 0.938 69 K CB -0.335 32.234 32.500 0.115 0.000 0.718 69 K HN 0.360 nan 8.250 nan 0.000 0.442 70 D N 0.407 120.836 120.400 0.048 0.000 2.092 70 D HA -0.139 4.501 4.640 -0.000 0.000 0.193 70 D C 1.905 178.203 176.300 -0.004 0.000 0.994 70 D CA 1.451 55.458 54.000 0.012 0.000 0.828 70 D CB -0.563 40.242 40.800 0.009 0.000 0.963 70 D HN 0.095 nan 8.370 nan 0.000 0.450 71 T N 1.292 115.856 114.554 0.017 0.000 2.665 71 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 71 T C 2.195 176.906 174.700 0.019 0.000 1.035 71 T CA 0.795 62.905 62.100 0.017 0.000 1.151 71 T CB -0.372 68.514 68.868 0.029 0.000 0.862 71 T HN 0.128 nan 8.240 nan 0.000 0.438 72 L N 0.266 121.522 121.223 0.056 0.000 2.093 72 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 72 L C 2.844 179.673 176.870 -0.068 0.000 1.085 72 L CA 1.238 56.132 54.840 0.090 0.000 0.755 72 L CB -0.533 41.666 42.059 0.233 0.000 0.904 72 L HN 0.165 nan 8.230 nan 0.000 0.435 73 R N 0.480 120.816 120.500 -0.274 0.000 2.073 73 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 73 R C 2.316 178.465 176.300 -0.253 0.000 1.134 73 R CA 1.690 57.398 56.100 -0.652 0.000 0.952 73 R CB -0.232 29.724 30.300 -0.574 0.000 0.850 73 R HN 0.188 nan 8.270 nan 0.000 0.433 74 I N 0.898 121.388 120.570 -0.134 0.000 2.439 74 I HA -0.087 4.083 4.170 -0.000 0.000 0.251 74 I C 2.018 178.104 176.117 -0.052 0.000 1.139 74 I CA 1.327 62.581 61.300 -0.077 0.000 1.438 74 I CB -0.238 37.730 38.000 -0.053 0.000 1.085 74 I HN 0.269 nan 8.210 nan 0.000 0.427 75 A N -0.277 122.527 122.820 -0.026 0.000 1.902 75 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 75 A C 2.376 179.954 177.584 -0.010 0.000 1.181 75 A CA 2.010 54.046 52.037 -0.001 0.000 0.623 75 A CB -1.351 17.672 19.000 0.038 0.000 0.818 75 A HN 0.599 nan 8.150 nan 0.000 0.443 76 Y N 0.561 120.800 120.300 -0.101 0.000 2.097 76 Y HA -0.198 4.352 4.550 0.000 0.000 0.282 76 Y C 1.974 177.815 175.900 -0.099 0.000 1.152 76 Y CA 2.062 60.100 58.100 -0.103 0.000 1.136 76 Y CB -0.414 37.964 38.460 -0.137 0.000 0.975 76 Y HN 0.208 nan 8.280 nan 0.000 0.498 77 L N -0.379 120.725 121.223 -0.198 0.000 2.131 77 L HA -0.177 4.162 4.340 -0.000 0.000 0.210 77 L C 2.249 178.988 176.870 -0.220 0.000 1.092 77 L CA 1.854 56.555 54.840 -0.233 0.000 0.759 77 L CB -0.868 41.144 42.059 -0.078 0.000 0.903 77 L HN 0.419 nan 8.230 nan 0.000 0.435 78 T N -4.367 110.092 114.554 -0.158 0.000 3.129 78 T HA 0.050 4.400 4.350 -0.000 0.000 0.251 78 T C 0.630 175.256 174.700 -0.122 0.000 1.117 78 T CA -0.164 61.866 62.100 -0.117 0.000 1.034 78 T CB -0.098 68.727 68.868 -0.070 0.000 0.968 78 T HN 0.393 nan 8.240 nan 0.000 0.526 79 E N 0.316 120.408 120.200 -0.180 0.000 2.476 79 E HA -0.183 4.167 4.350 -0.000 0.000 0.251 79 E C 0.231 176.798 176.600 -0.055 0.000 1.130 79 E CA 0.085 56.400 56.400 -0.141 0.000 0.736 79 E CB -2.150 27.472 29.700 -0.130 0.000 1.298 79 E HN 0.844 nan 8.360 nan 0.000 0.400 80 A N 1.541 124.341 122.820 -0.034 0.000 2.440 80 A HA 0.201 4.521 4.320 -0.000 0.000 0.251 80 A C 0.506 178.115 177.584 0.042 0.000 1.089 80 A CA 0.022 52.061 52.037 0.003 0.000 0.779 80 A CB 0.540 19.543 19.000 0.005 0.000 1.022 80 A HN 0.235 nan 8.150 nan 0.000 0.492 81 K N 2.735 123.164 120.400 0.047 0.000 2.379 81 K HA 0.343 4.663 4.320 -0.000 0.000 0.284 81 K C -0.851 175.802 176.600 0.088 0.000 1.044 81 K CA -0.259 56.075 56.287 0.077 0.000 0.974 81 K CB 0.365 32.897 32.500 0.054 0.000 0.962 81 K HN 0.412 nan 8.250 nan 0.000 0.474 82 V N 5.182 125.183 119.914 0.146 0.000 2.432 82 V HA 0.021 4.141 4.120 -0.000 0.000 0.275 82 V C 1.363 177.484 176.094 0.045 0.000 1.043 82 V CA -0.173 62.201 62.300 0.124 0.000 0.925 82 V CB 1.133 33.107 31.823 0.252 0.000 0.985 82 V HN 0.981 nan 8.190 nan 0.000 0.466 83 E N 4.617 124.823 120.200 0.010 0.000 2.011 83 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 83 E C 0.300 176.868 176.600 -0.054 0.000 0.980 83 E CA 0.841 57.230 56.400 -0.018 0.000 0.814 83 E CB 0.388 30.080 29.700 -0.013 0.000 0.775 83 E HN 0.648 nan 8.360 nan 0.000 0.454 84 K N 0.013 120.377 120.400 -0.061 0.000 2.477 84 K HA 0.499 4.819 4.320 -0.000 0.000 0.255 84 K C -1.174 175.355 176.600 -0.117 0.000 0.952 84 K CA -0.582 55.651 56.287 -0.090 0.000 0.826 84 K CB 2.312 34.770 32.500 -0.071 0.000 1.331 84 K HN 0.036 nan 8.250 nan 0.000 0.437 85 L N 1.196 122.319 121.223 -0.166 0.000 2.365 85 L HA 0.502 4.842 4.340 -0.000 0.000 0.273 85 L C -0.760 175.996 176.870 -0.189 0.000 1.000 85 L CA -1.076 53.638 54.840 -0.211 0.000 0.819 85 L CB 1.926 43.737 42.059 -0.413 0.000 1.284 85 L HN 0.684 nan 8.230 nan 0.000 0.418 86 C N 4.764 123.938 119.300 -0.210 0.000 2.295 86 C HA 0.808 5.268 4.460 -0.000 0.000 0.331 86 C C -0.011 174.771 174.990 -0.347 0.000 1.280 86 C CA -0.394 58.461 59.018 -0.271 0.000 1.746 86 C CB 0.270 27.844 27.740 -0.277 0.000 2.328 86 C HN 0.626 nan 8.230 nan 0.000 0.521 87 V N 4.485 124.189 119.914 -0.351 0.000 3.007 87 V HA 0.691 4.811 4.120 -0.000 0.000 0.311 87 V C -0.959 174.910 176.094 -0.375 0.000 1.120 87 V CA -0.841 61.299 62.300 -0.268 0.000 0.980 87 V CB 1.700 33.581 31.823 0.097 0.000 1.033 87 V HN 0.930 nan 8.190 nan 0.000 0.429 88 W N 3.598 124.868 121.300 -0.049 0.000 2.311 88 W HA 0.350 5.010 4.660 0.000 0.000 0.310 88 W C 0.466 176.920 176.519 -0.109 0.000 1.274 88 W CA -0.063 57.235 57.345 -0.078 0.000 1.215 88 W CB 1.198 30.633 29.460 -0.042 0.000 1.227 88 W HN 1.026 nan 8.180 nan 0.000 0.523 89 N N 1.160 119.845 118.700 -0.025 0.000 2.214 89 N HA -0.134 4.606 4.740 -0.000 0.000 0.214 89 N C 0.371 175.912 175.510 0.051 0.000 1.132 89 N CA -0.047 52.883 53.050 -0.200 0.000 0.856 89 N CB -0.525 37.645 38.487 -0.528 0.000 1.020 89 N HN 0.251 nan 8.380 nan 0.000 0.509 90 N N 0.519 119.274 118.700 0.092 0.000 2.313 90 N HA 0.016 4.756 4.740 -0.000 0.000 0.207 90 N C -0.552 175.014 175.510 0.094 0.000 1.141 90 N CA 0.107 53.203 53.050 0.077 0.000 0.830 90 N CB 0.224 38.733 38.487 0.037 0.000 1.008 90 N HN 0.052 nan 8.380 nan 0.000 0.481 91 K N -0.392 120.104 120.400 0.160 0.000 2.443 91 K HA 0.469 4.789 4.320 -0.000 0.000 0.251 91 K C -0.990 175.732 176.600 0.203 0.000 0.972 91 K CA -0.444 55.933 56.287 0.150 0.000 0.833 91 K CB 1.974 34.564 32.500 0.151 0.000 1.317 91 K HN -0.088 nan 8.250 nan 0.000 0.441 92 T N 2.709 117.332 114.554 0.114 0.000 2.937 92 T HA 0.384 4.734 4.350 -0.000 0.000 0.297 92 T C -2.456 172.257 174.700 0.022 0.000 0.991 92 T CA -1.179 60.952 62.100 0.052 0.000 0.990 92 T CB 1.679 70.553 68.868 0.011 0.000 0.991 92 T HN 0.279 nan 8.240 nan 0.000 0.440 93 P HA 0.206 nan 4.420 nan 0.000 0.271 93 P C -0.140 177.240 177.300 0.132 0.000 1.233 93 P CA -0.454 62.623 63.100 -0.038 0.000 0.789 93 P CB 0.337 32.007 31.700 -0.051 0.000 0.951 94 H N -0.259 118.862 119.070 0.085 0.000 3.064 94 H HA 0.240 4.796 4.556 -0.000 0.000 0.329 94 H C 0.333 175.863 175.328 0.337 0.000 1.020 94 H CA -0.087 56.111 56.048 0.251 0.000 1.402 94 H CB -0.243 29.762 29.762 0.404 0.000 1.379 94 H HN 0.383 nan 8.280 nan 0.000 0.594 95 A N 5.157 128.253 122.820 0.461 0.000 2.260 95 A HA 0.369 4.689 4.320 -0.000 0.000 0.314 95 A C 0.365 178.193 177.584 0.407 0.000 1.257 95 A CA -0.716 51.582 52.037 0.435 0.000 0.871 95 A CB -0.020 19.256 19.000 0.460 0.000 1.166 95 A HN 0.695 nan 8.150 nan 0.000 0.522 96 I N 2.453 123.207 120.570 0.306 0.000 2.598 96 I HA 0.094 4.263 4.170 -0.000 0.000 0.284 96 I C 1.339 177.486 176.117 0.050 0.000 1.140 96 I CA 0.351 61.723 61.300 0.121 0.000 1.420 96 I CB 1.247 39.312 38.000 0.108 0.000 1.387 96 I HN 0.781 nan 8.210 nan 0.000 0.553 97 A N 5.352 127.967 122.820 -0.341 0.000 2.055 97 A HA 0.734 5.053 4.320 -0.000 0.000 0.205 97 A C 0.773 178.184 177.584 -0.289 0.000 1.235 97 A CA 0.728 52.394 52.037 -0.618 0.000 0.822 97 A CB 0.318 18.402 19.000 -1.528 0.000 0.903 97 A HN 0.779 nan 8.150 nan 0.000 0.473 98 A N -1.073 121.608 122.820 -0.232 0.000 2.601 98 A HA 0.664 4.984 4.320 -0.000 0.000 0.291 98 A C -1.452 176.069 177.584 -0.105 0.000 1.075 98 A CA -0.225 51.733 52.037 -0.131 0.000 0.671 98 A CB 0.539 19.459 19.000 -0.132 0.000 1.277 98 A HN 0.680 nan 8.150 nan 0.000 0.417 99 I N 0.969 121.504 120.570 -0.059 0.000 2.647 99 I HA 0.679 4.849 4.170 -0.000 0.000 0.295 99 I C -0.364 175.735 176.117 -0.029 0.000 1.078 99 I CA -0.364 60.910 61.300 -0.043 0.000 1.048 99 I CB 2.255 40.251 38.000 -0.006 0.000 1.239 99 I HN 0.898 nan 8.210 nan 0.000 0.421 100 S N 7.320 123.002 115.700 -0.029 0.000 2.500 100 S HA 0.711 5.181 4.470 -0.000 0.000 0.301 100 S C -0.820 173.779 174.600 -0.002 0.000 1.092 100 S CA -0.859 57.331 58.200 -0.017 0.000 1.030 100 S CB 1.767 64.953 63.200 -0.025 0.000 1.031 100 S HN 0.628 nan 8.310 nan 0.000 0.483 101 M N 2.598 122.202 119.600 0.006 0.000 2.321 101 M HA 0.776 5.256 4.480 -0.000 0.000 0.315 101 M C -0.537 175.769 176.300 0.009 0.000 1.052 101 M CA -0.434 54.876 55.300 0.016 0.000 0.936 101 M CB 2.189 34.802 32.600 0.021 0.000 1.639 101 M HN 1.045 nan 8.290 nan 0.000 0.433 102 A N 3.163 125.990 122.820 0.012 0.000 2.599 102 A HA 0.649 4.969 4.320 -0.000 0.000 0.294 102 A C -1.656 175.934 177.584 0.011 0.000 1.055 102 A CA -0.933 51.108 52.037 0.008 0.000 0.683 102 A CB 1.356 20.358 19.000 0.003 0.000 1.278 102 A HN 0.879 nan 8.150 nan 0.000 0.412 103 N N 0.000 118.705 118.700 0.009 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.056 53.050 0.011 0.000 0.885 103 N CB 0.000 38.492 38.487 0.008 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667