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 1rd9_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 0.000 174.697 174.700 -0.005 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.003 0.000 1.349 1 T CB 0.000 68.870 68.868 0.002 0.000 0.612 2 P HA 0.240 nan 4.420 nan 0.000 0.267 2 P C 0.107 177.404 177.300 -0.006 0.000 1.200 2 P CA -0.152 62.945 63.100 -0.006 0.000 0.772 2 P CB 0.810 32.510 31.700 0.000 0.000 0.855 3 Q N 0.615 120.409 119.800 -0.009 0.000 2.319 3 Q HA 0.072 4.417 4.340 0.008 0.000 0.209 3 Q C 0.028 176.020 176.000 -0.012 0.000 0.884 3 Q CA 0.278 56.076 55.803 -0.009 0.000 0.938 3 Q CB 0.189 28.921 28.738 -0.010 0.000 1.098 3 Q HN 0.689 nan 8.270 nan 0.000 0.517 4 N N -1.764 116.928 118.700 -0.015 0.000 2.927 4 N HA 0.121 4.866 4.740 0.008 0.000 0.248 4 N C -0.053 175.441 175.510 -0.027 0.000 1.443 4 N CA -0.657 52.380 53.050 -0.020 0.000 0.870 4 N CB 0.209 38.683 38.487 -0.021 0.000 1.444 4 N HN -0.097 nan 8.380 nan 0.000 0.519 5 I N -0.411 120.137 120.570 -0.037 0.000 2.286 5 I HA -0.221 3.954 4.170 0.008 0.000 0.248 5 I C 1.047 177.129 176.117 -0.059 0.000 1.115 5 I CA 1.606 62.873 61.300 -0.054 0.000 1.392 5 I CB -0.086 37.873 38.000 -0.069 0.000 1.065 5 I HN 0.727 nan 8.210 nan 0.000 0.418 6 T N 0.447 114.970 114.554 -0.051 0.000 2.777 6 T HA -0.148 4.206 4.350 0.008 0.000 0.266 6 T C 1.431 176.108 174.700 -0.039 0.000 1.040 6 T CA 1.587 63.657 62.100 -0.050 0.000 1.141 6 T CB -0.263 68.581 68.868 -0.041 0.000 0.868 6 T HN 0.391 nan 8.240 nan 0.000 0.444 7 D N 0.903 121.286 120.400 -0.029 0.000 2.144 7 D HA 0.021 4.665 4.640 0.008 0.000 0.200 7 D C 2.041 178.332 176.300 -0.015 0.000 0.978 7 D CA 0.412 54.398 54.000 -0.024 0.000 0.833 7 D CB -0.400 40.388 40.800 -0.021 0.000 0.961 7 D HN 0.257 nan 8.370 nan 0.000 0.470 8 L N 0.137 121.358 121.223 -0.004 0.000 2.017 8 L HA -0.171 4.174 4.340 0.008 0.000 0.208 8 L C 2.465 179.386 176.870 0.085 0.000 1.073 8 L CA 1.251 56.115 54.840 0.040 0.000 0.745 8 L CB -0.217 41.856 42.059 0.024 0.000 0.894 8 L HN 0.096 nan 8.230 nan 0.000 0.432 9 c N -0.033 118.568 118.600 0.000 0.000 2.413 9 c HA -0.121 4.454 4.570 0.008 0.000 0.277 9 c C 2.976 177.080 174.090 0.024 0.000 1.265 9 c CA 0.812 57.121 56.329 -0.033 0.000 1.752 9 c CB -1.080 41.355 42.510 -0.126 0.000 1.998 9 c HN 0.676 nan 8.230 nan 0.000 0.489 10 A N -0.341 122.475 122.820 -0.007 0.000 2.172 10 A HA -0.104 4.220 4.320 0.008 0.000 0.216 10 A C 1.914 179.461 177.584 -0.063 0.000 1.154 10 A CA 1.266 53.287 52.037 -0.026 0.000 0.701 10 A CB -0.538 18.443 19.000 -0.033 0.000 0.789 10 A HN 0.800 nan 8.150 nan 0.000 0.465 11 E N -1.693 118.451 120.200 -0.095 0.000 2.427 11 E HA -0.011 4.344 4.350 0.008 0.000 0.196 11 E C -0.707 175.552 176.600 -0.568 0.000 1.028 11 E CA 0.224 56.430 56.400 -0.323 0.000 0.864 11 E CB 0.016 29.470 29.700 -0.409 0.000 0.813 11 E HN 0.771 nan 8.360 nan 0.000 0.514 12 Y N -0.391 119.831 120.300 -0.129 0.000 2.487 12 Y HA 0.282 4.835 4.550 0.006 0.000 0.337 12 Y C 0.199 176.050 175.900 -0.081 0.000 1.076 12 Y CA -0.975 57.056 58.100 -0.115 0.000 1.115 12 Y CB 1.001 39.450 38.460 -0.018 0.000 1.235 12 Y HN -0.089 nan 8.280 nan 0.000 0.468 13 H N 0.427 119.645 119.070 0.247 0.000 2.615 13 H HA 0.178 4.738 4.556 0.008 0.000 0.363 13 H C -0.151 175.320 175.328 0.237 0.000 1.148 13 H CA -0.097 56.058 56.048 0.178 0.000 1.401 13 H CB 0.259 30.108 29.762 0.145 0.000 1.461 13 H HN 0.697 nan 8.280 nan 0.000 0.588 14 N N -0.409 118.464 118.700 0.288 0.000 2.735 14 N HA -0.199 4.546 4.740 0.008 0.000 0.248 14 N C -0.914 174.695 175.510 0.164 0.000 1.083 14 N CA 0.771 53.951 53.050 0.217 0.000 0.703 14 N CB -0.878 37.764 38.487 0.259 0.000 1.005 14 N HN 0.714 nan 8.380 nan 0.000 0.550 15 T N -2.442 112.137 114.554 0.043 0.000 2.930 15 T HA 0.665 5.019 4.350 0.008 0.000 0.290 15 T C -0.530 174.089 174.700 -0.136 0.000 1.052 15 T CA -0.892 61.123 62.100 -0.141 0.000 1.017 15 T CB 2.762 71.461 68.868 -0.281 0.000 1.137 15 T HN 0.280 nan 8.240 nan 0.000 0.511 16 Q N 0.666 120.331 119.800 -0.226 0.000 2.482 16 Q HA 0.549 4.893 4.340 0.008 0.000 0.286 16 Q C -1.590 174.213 176.000 -0.330 0.000 1.007 16 Q CA -1.230 54.441 55.803 -0.220 0.000 0.801 16 Q CB 1.550 30.182 28.738 -0.177 0.000 1.455 16 Q HN 0.555 nan 8.270 nan 0.000 0.398 17 I N 2.407 122.829 120.570 -0.247 0.000 2.365 17 I HA 0.305 4.479 4.170 0.008 0.000 0.291 17 I C -0.377 175.608 176.117 -0.219 0.000 1.004 17 I CA -0.347 60.813 61.300 -0.234 0.000 1.311 17 I CB 0.728 38.655 38.000 -0.121 0.000 1.401 17 I HN 0.613 nan 8.210 nan 0.000 0.491 18 H N 4.011 123.046 119.070 -0.059 0.000 2.466 18 H HA 0.373 4.934 4.556 0.008 0.000 0.338 18 H C -0.331 174.931 175.328 -0.111 0.000 1.091 18 H CA -0.537 55.487 56.048 -0.040 0.000 1.207 18 H CB 1.530 31.308 29.762 0.026 0.000 1.466 18 H HN 0.376 nan 8.280 nan 0.000 0.493 19 T N 5.255 119.834 114.554 0.040 0.000 2.743 19 T HA 0.170 4.525 4.350 0.008 0.000 0.292 19 T C 1.295 175.943 174.700 -0.088 0.000 0.972 19 T CA -0.570 61.507 62.100 -0.039 0.000 0.967 19 T CB 0.822 69.677 68.868 -0.021 0.000 0.926 19 T HN 0.260 nan 8.240 nan 0.000 0.459 20 L N 2.255 123.375 121.223 -0.172 0.000 2.347 20 L HA 0.270 4.615 4.340 0.008 0.000 0.196 20 L C 1.114 177.908 176.870 -0.127 0.000 1.072 20 L CA 0.649 55.327 54.840 -0.269 0.000 0.817 20 L CB -1.044 40.624 42.059 -0.651 0.000 1.029 20 L HN 0.657 nan 8.230 nan 0.000 0.478 21 N N 2.059 120.711 118.700 -0.079 0.000 2.707 21 N HA -0.215 4.530 4.740 0.008 0.000 0.253 21 N C -0.393 175.132 175.510 0.026 0.000 0.998 21 N CA 1.039 54.079 53.050 -0.017 0.000 0.751 21 N CB -0.804 37.676 38.487 -0.012 0.000 0.920 21 N HN 0.467 nan 8.380 nan 0.000 0.539 22 D N -0.543 119.898 120.400 0.069 0.000 2.623 22 D HA 0.234 4.879 4.640 0.008 0.000 0.241 22 D C -0.650 175.828 176.300 0.297 0.000 1.241 22 D CA -0.681 53.420 54.000 0.169 0.000 0.788 22 D CB 1.107 42.030 40.800 0.205 0.000 1.413 22 D HN 0.196 nan 8.370 nan 0.000 0.429 23 K N 1.280 121.833 120.400 0.255 0.000 2.180 23 K HA 0.392 4.717 4.320 0.008 0.000 0.251 23 K C 0.160 176.940 176.600 0.299 0.000 1.014 23 K CA -0.494 55.933 56.287 0.234 0.000 0.913 23 K CB 0.714 33.278 32.500 0.107 0.000 1.008 23 K HN 0.385 nan 8.250 nan 0.000 0.490 24 I N 2.459 123.116 120.570 0.146 0.000 2.556 24 I HA -0.055 4.119 4.170 0.008 0.000 0.284 24 I C 0.918 177.107 176.117 0.120 0.000 1.114 24 I CA -0.182 61.048 61.300 -0.117 0.000 1.418 24 I CB 0.281 38.296 38.000 0.025 0.000 1.394 24 I HN 0.697 nan 8.210 nan 0.000 0.552 25 F N 5.371 125.256 119.950 -0.109 0.000 2.219 25 F HA -0.023 4.508 4.527 0.008 0.000 0.294 25 F C 1.244 177.115 175.800 0.118 0.000 1.086 25 F CA 0.625 58.655 58.000 0.049 0.000 1.330 25 F CB 0.315 39.324 39.000 0.016 0.000 1.047 25 F HN 0.526 nan 8.300 nan 0.000 0.495 26 S N -1.445 114.235 115.700 -0.034 0.000 2.541 26 S HA 0.414 4.888 4.470 0.008 0.000 0.271 26 S C -1.631 172.779 174.600 -0.318 0.000 1.133 26 S CA -0.607 57.437 58.200 -0.260 0.000 0.876 26 S CB 1.565 64.673 63.200 -0.154 0.000 1.105 26 S HN 0.222 nan 8.310 nan 0.000 0.470 27 Y N 1.291 121.177 120.300 -0.691 0.000 2.361 27 Y HA 0.653 5.207 4.550 0.006 0.000 0.337 27 Y C -0.903 174.800 175.900 -0.328 0.000 0.965 27 Y CA -0.099 57.691 58.100 -0.516 0.000 1.091 27 Y CB 2.137 40.177 38.460 -0.700 0.000 1.182 27 Y HN 0.892 nan 8.280 nan 0.000 0.450 28 T N 6.494 120.540 114.554 -0.846 0.000 2.861 28 T HA 0.455 4.810 4.350 0.008 0.000 0.287 28 T C -1.364 172.924 174.700 -0.685 0.000 1.003 28 T CA -0.878 60.887 62.100 -0.558 0.000 0.977 28 T CB 1.480 70.163 68.868 -0.308 0.000 0.996 28 T HN 0.721 nan 8.240 nan 0.000 0.448 29 E N 0.510 120.495 120.200 -0.359 0.000 2.383 29 E HA 0.727 5.081 4.350 0.008 0.000 0.275 29 E C -1.307 175.242 176.600 -0.084 0.000 0.918 29 E CA -0.969 55.312 56.400 -0.199 0.000 0.764 29 E CB 2.077 31.747 29.700 -0.050 0.000 1.252 29 E HN 0.428 nan 8.360 nan 0.000 0.449 30 S N 1.587 117.255 115.700 -0.053 0.000 2.536 30 S HA 0.397 4.872 4.470 0.008 0.000 0.287 30 S C -0.264 174.330 174.600 -0.010 0.000 1.101 30 S CA -0.820 57.362 58.200 -0.031 0.000 0.950 30 S CB 1.043 64.222 63.200 -0.036 0.000 1.056 30 S HN 0.664 nan 8.310 nan 0.000 0.481 31 L N 2.640 123.860 121.223 -0.004 0.000 2.808 31 L HA 0.741 5.086 4.340 0.008 0.000 0.246 31 L C 0.713 177.583 176.870 0.001 0.000 1.153 31 L CA -0.246 54.595 54.840 0.003 0.000 0.956 31 L CB -0.419 41.644 42.059 0.007 0.000 1.270 31 L HN 0.584 nan 8.230 nan 0.000 0.528 32 A N 0.858 123.676 122.820 -0.004 0.000 2.462 32 A HA 0.553 4.878 4.320 0.008 0.000 0.243 32 A C 0.974 178.558 177.584 -0.001 0.000 1.076 32 A CA 0.242 52.277 52.037 -0.003 0.000 0.773 32 A CB -0.336 18.659 19.000 -0.007 0.000 1.010 32 A HN 0.455 nan 8.150 nan 0.000 0.493 33 G N 1.105 109.905 108.800 0.000 0.000 2.313 33 G HA2 0.403 4.368 3.960 0.008 0.000 0.250 33 G HA3 0.403 4.368 3.960 0.008 0.000 0.250 33 G C 0.511 175.412 174.900 0.002 0.000 1.281 33 G CA 0.080 45.181 45.100 0.002 0.000 0.917 33 G HN 0.924 nan 8.290 nan 0.000 0.501 34 K N 0.621 121.023 120.400 0.004 0.000 3.547 34 K HA -0.141 4.183 4.320 0.008 0.000 0.309 34 K C 0.714 177.318 176.600 0.005 0.000 1.324 34 K CA 1.057 57.347 56.287 0.005 0.000 0.988 34 K CB -0.921 31.580 32.500 0.002 0.000 1.261 34 K HN 0.596 nan 8.250 nan 0.000 0.444 35 R N 0.960 121.463 120.500 0.004 0.000 2.734 35 R HA 0.126 4.471 4.340 0.008 0.000 0.395 35 R C -0.731 175.570 176.300 0.001 0.000 1.096 35 R CA -0.231 55.870 56.100 0.002 0.000 1.071 35 R CB 0.465 30.762 30.300 -0.005 0.000 1.348 35 R HN 0.156 nan 8.270 nan 0.000 0.600 36 E N 2.415 122.620 120.200 0.008 0.000 1.814 36 E HA 0.167 4.521 4.350 0.008 0.000 0.264 36 E C 0.583 177.192 176.600 0.014 0.000 1.179 36 E CA 0.161 56.567 56.400 0.010 0.000 0.972 36 E CB 0.262 29.970 29.700 0.014 0.000 1.077 36 E HN 0.289 nan 8.360 nan 0.000 0.417 37 M N -0.570 119.032 119.600 0.002 0.000 2.813 37 M HA 0.859 5.344 4.480 0.008 0.000 0.270 37 M C -1.577 174.702 176.300 -0.034 0.000 1.267 37 M CA -1.234 54.067 55.300 0.003 0.000 0.822 37 M CB 1.869 34.474 32.600 0.008 0.000 1.671 37 M HN 0.155 nan 8.290 nan 0.000 0.468 38 A N 1.421 124.216 122.820 -0.041 0.000 2.401 38 A HA 0.935 5.260 4.320 0.008 0.000 0.310 38 A C -1.309 176.203 177.584 -0.119 0.000 1.075 38 A CA -0.823 51.125 52.037 -0.149 0.000 0.746 38 A CB 1.432 20.364 19.000 -0.112 0.000 1.277 38 A HN 0.831 nan 8.150 nan 0.000 0.425 39 I N 2.341 122.775 120.570 -0.226 0.000 2.533 39 I HA 0.491 4.665 4.170 0.008 0.000 0.290 39 I C -0.542 175.476 176.117 -0.164 0.000 1.056 39 I CA -0.507 60.720 61.300 -0.121 0.000 1.057 39 I CB 1.901 39.837 38.000 -0.108 0.000 1.240 39 I HN 0.730 nan 8.210 nan 0.000 0.423 40 I N 2.263 122.829 120.570 -0.007 0.000 2.740 40 I HA 0.863 5.037 4.170 0.008 0.000 0.303 40 I C -0.320 175.819 176.117 0.037 0.000 1.044 40 I CA -0.355 60.941 61.300 -0.007 0.000 1.064 40 I CB 2.407 40.444 38.000 0.061 0.000 1.249 40 I HN 0.613 nan 8.210 nan 0.000 0.433 41 T N 0.393 114.912 114.554 -0.058 0.000 2.901 41 T HA 0.705 5.060 4.350 0.008 0.000 0.293 41 T C -0.964 173.618 174.700 -0.197 0.000 1.084 41 T CA -0.553 61.550 62.100 0.006 0.000 1.008 41 T CB 1.740 70.658 68.868 0.085 0.000 1.170 41 T HN 0.479 nan 8.240 nan 0.000 0.509 42 F N 0.276 120.346 119.950 0.200 0.000 2.575 42 F HA 0.647 5.178 4.527 0.007 0.000 0.330 42 F C 1.491 177.282 175.800 -0.015 0.000 1.056 42 F CA -1.367 56.744 58.000 0.185 0.000 0.964 42 F CB 2.025 41.132 39.000 0.177 0.000 1.258 42 F HN 0.641 nan 8.300 nan 0.000 0.484 43 K N 1.161 121.624 120.400 0.105 0.000 2.280 43 K HA -0.162 4.162 4.320 0.008 0.000 0.202 43 K C 1.325 177.832 176.600 -0.155 0.000 1.047 43 K CA 1.574 57.706 56.287 -0.257 0.000 0.942 43 K CB -0.270 32.170 32.500 -0.100 0.000 0.739 43 K HN 0.616 nan 8.250 nan 0.000 0.457 44 N N -0.882 117.816 118.700 -0.004 0.000 2.521 44 N HA 0.025 4.770 4.740 0.008 0.000 0.188 44 N C 1.042 176.520 175.510 -0.053 0.000 1.146 44 N CA 0.986 54.021 53.050 -0.025 0.000 0.893 44 N CB 0.173 38.663 38.487 0.005 0.000 0.975 44 N HN 0.250 nan 8.380 nan 0.000 0.451 45 G N -1.615 107.148 108.800 -0.062 0.000 2.195 45 G HA2 -0.152 3.812 3.960 0.008 0.000 0.224 45 G HA3 -0.152 3.812 3.960 0.008 0.000 0.224 45 G C 0.188 175.036 174.900 -0.087 0.000 0.990 45 G CA 0.000 45.047 45.100 -0.089 0.000 0.639 45 G HN 0.773 nan 8.290 nan 0.000 0.514 46 A N 0.514 123.310 122.820 -0.040 0.000 2.488 46 A HA 0.618 4.943 4.320 0.008 0.000 0.249 46 A C 0.551 178.003 177.584 -0.220 0.000 1.083 46 A CA 1.487 53.420 52.037 -0.174 0.000 0.768 46 A CB 0.303 19.285 19.000 -0.030 0.000 1.017 46 A HN 0.795 nan 8.150 nan 0.000 0.496 47 T N 2.489 116.710 114.554 -0.556 0.000 2.841 47 T HA 0.675 5.030 4.350 0.008 0.000 0.283 47 T C -1.009 173.253 174.700 -0.731 0.000 1.000 47 T CA 0.067 61.919 62.100 -0.413 0.000 0.977 47 T CB 0.512 69.239 68.868 -0.234 0.000 0.979 47 T HN 0.389 nan 8.240 nan 0.000 0.446 48 F N 1.524 121.546 119.950 0.120 0.000 2.599 48 F HA 0.539 5.071 4.527 0.008 0.000 0.311 48 F C 0.027 175.890 175.800 0.105 0.000 1.076 48 F CA -1.130 56.961 58.000 0.152 0.000 0.937 48 F CB 2.055 41.193 39.000 0.230 0.000 1.282 48 F HN 0.480 nan 8.300 nan 0.000 0.460 49 Q N 0.322 120.307 119.800 0.307 0.000 2.348 49 Q HA 0.831 5.176 4.340 0.008 0.000 0.271 49 Q C -1.863 174.259 176.000 0.202 0.000 1.067 49 Q CA -1.136 54.780 55.803 0.188 0.000 0.839 49 Q CB 2.513 31.331 28.738 0.133 0.000 1.354 49 Q HN 0.432 nan 8.270 nan 0.000 0.447 50 V N 2.190 122.187 119.914 0.139 0.000 2.364 50 V HA 0.171 4.295 4.120 0.008 0.000 0.272 50 V C -0.016 176.148 176.094 0.116 0.000 1.036 50 V CA -0.532 61.848 62.300 0.134 0.000 0.880 50 V CB 0.859 32.743 31.823 0.102 0.000 0.991 50 V HN 0.779 nan 8.190 nan 0.000 0.460 51 E N 2.660 122.950 120.200 0.151 0.000 2.415 51 E HA 0.140 4.494 4.350 0.008 0.000 0.262 51 E C -0.300 176.377 176.600 0.128 0.000 1.038 51 E CA -0.379 56.108 56.400 0.145 0.000 0.921 51 E CB 0.986 30.802 29.700 0.194 0.000 0.950 51 E HN 0.485 nan 8.360 nan 0.000 0.438 52 V N 4.578 124.551 119.914 0.099 0.000 2.644 52 V HA -0.036 4.089 4.120 0.008 0.000 0.305 52 V C -1.976 174.213 176.094 0.158 0.000 1.053 52 V CA -0.915 61.436 62.300 0.086 0.000 1.186 52 V CB -0.171 31.682 31.823 0.051 0.000 0.895 52 V HN 0.614 nan 8.190 nan 0.000 0.490 53 P HA 0.329 nan 4.420 nan 0.000 0.264 53 P C 0.244 177.666 177.300 0.204 0.000 1.193 53 P CA 0.589 63.821 63.100 0.220 0.000 0.763 53 P CB 0.636 32.383 31.700 0.078 0.000 0.810 54 G N 0.437 109.392 108.800 0.259 0.000 2.749 54 G HA2 0.368 4.333 3.960 0.008 0.000 0.300 54 G HA3 0.368 4.333 3.960 0.008 0.000 0.300 54 G C 0.554 175.424 174.900 -0.050 0.000 1.352 54 G CA -0.292 44.815 45.100 0.012 0.000 0.789 54 G HN 0.320 nan 8.290 nan 0.000 0.509 55 S N -0.436 115.214 115.700 -0.084 0.000 2.555 55 S HA -0.114 4.361 4.470 0.008 0.000 0.230 55 S C 1.797 176.322 174.600 -0.124 0.000 0.978 55 S CA 1.420 59.578 58.200 -0.071 0.000 0.934 55 S CB -0.045 63.123 63.200 -0.052 0.000 0.766 55 S HN 0.700 nan 8.310 nan 0.000 0.533 56 Q N 1.115 120.757 119.800 -0.264 0.000 2.488 56 Q HA -0.003 4.342 4.340 0.008 0.000 0.211 56 Q C -0.416 175.398 176.000 -0.310 0.000 0.967 56 Q CA 0.797 56.396 55.803 -0.340 0.000 0.926 56 Q CB -0.637 27.802 28.738 -0.498 0.000 0.992 56 Q HN 0.780 nan 8.270 nan 0.000 0.506 57 H N 1.119 120.143 119.070 -0.077 0.000 2.459 57 H HA 0.461 5.022 4.556 0.008 0.000 0.332 57 H C 0.174 175.490 175.328 -0.020 0.000 1.094 57 H CA -0.999 55.017 56.048 -0.054 0.000 1.224 57 H CB 1.517 31.252 29.762 -0.044 0.000 1.449 57 H HN 0.224 nan 8.280 nan 0.000 0.484 58 I N -0.745 119.902 120.570 0.129 0.000 3.021 58 I HA 0.140 4.315 4.170 0.008 0.000 0.303 58 I C 0.546 176.704 176.117 0.067 0.000 1.044 58 I CA -0.666 60.682 61.300 0.079 0.000 1.266 58 I CB 0.959 39.000 38.000 0.070 0.000 1.447 58 I HN 0.529 nan 8.210 nan 0.000 0.593 59 D N 1.799 122.227 120.400 0.047 0.000 2.133 59 D HA -0.192 4.452 4.640 0.008 0.000 0.195 59 D C 2.288 178.605 176.300 0.028 0.000 0.997 59 D CA 2.192 56.213 54.000 0.035 0.000 0.840 59 D CB -0.138 40.678 40.800 0.027 0.000 0.947 59 D HN 0.809 nan 8.370 nan 0.000 0.452 60 S N 0.145 115.865 115.700 0.033 0.000 2.447 60 S HA -0.132 4.343 4.470 0.008 0.000 0.233 60 S C 1.770 176.383 174.600 0.022 0.000 1.006 60 S CA 0.600 58.817 58.200 0.028 0.000 0.957 60 S CB -0.256 62.966 63.200 0.037 0.000 0.773 60 S HN 0.314 nan 8.310 nan 0.000 0.507 61 Q N 0.918 120.732 119.800 0.022 0.000 2.311 61 Q HA 0.097 4.442 4.340 0.008 0.000 0.203 61 Q C 1.933 177.894 176.000 -0.065 0.000 0.954 61 Q CA 0.702 56.497 55.803 -0.012 0.000 0.885 61 Q CB -0.138 28.594 28.738 -0.010 0.000 0.963 61 Q HN 0.600 nan 8.270 nan 0.000 0.471 62 K N 1.037 121.412 120.400 -0.041 0.000 2.063 62 K HA -0.153 4.172 4.320 0.008 0.000 0.208 62 K C 1.928 178.507 176.600 -0.036 0.000 1.048 62 K CA 1.182 57.440 56.287 -0.050 0.000 0.928 62 K CB 0.024 32.517 32.500 -0.012 0.000 0.713 62 K HN 0.036 nan 8.250 nan 0.000 0.442 63 K N 0.196 120.586 120.400 -0.016 0.000 2.097 63 K HA -0.071 4.253 4.320 0.008 0.000 0.205 63 K C 2.152 178.745 176.600 -0.012 0.000 1.050 63 K CA 1.122 57.404 56.287 -0.009 0.000 0.938 63 K CB -0.056 32.444 32.500 -0.000 0.000 0.718 63 K HN 0.142 nan 8.250 nan 0.000 0.442 64 A N 1.142 123.952 122.820 -0.016 0.000 1.968 64 A HA -0.092 4.233 4.320 0.008 0.000 0.217 64 A C 2.008 179.580 177.584 -0.020 0.000 1.169 64 A CA 1.001 53.031 52.037 -0.012 0.000 0.638 64 A CB -0.421 18.576 19.000 -0.006 0.000 0.812 64 A HN 0.159 nan 8.150 nan 0.000 0.446 65 I N -0.224 120.316 120.570 -0.050 0.000 2.179 65 I HA -0.216 3.959 4.170 0.008 0.000 0.242 65 I C 2.385 178.495 176.117 -0.012 0.000 1.088 65 I CA 1.209 62.477 61.300 -0.055 0.000 1.357 65 I CB -0.271 37.648 38.000 -0.134 0.000 1.051 65 I HN 0.271 nan 8.210 nan 0.000 0.409 66 E N 0.537 120.731 120.200 -0.011 0.000 2.077 66 E HA -0.249 4.106 4.350 0.008 0.000 0.193 66 E C 2.147 178.757 176.600 0.017 0.000 0.989 66 E CA 1.028 57.433 56.400 0.008 0.000 0.800 66 E CB -0.441 29.262 29.700 0.005 0.000 0.746 66 E HN 0.444 nan 8.360 nan 0.000 0.452 67 R N 0.220 120.726 120.500 0.010 0.000 2.081 67 R HA -0.129 4.216 4.340 0.008 0.000 0.235 67 R C 2.321 178.634 176.300 0.021 0.000 1.131 67 R CA 1.579 57.686 56.100 0.012 0.000 0.960 67 R CB -0.180 30.124 30.300 0.007 0.000 0.856 67 R HN 0.073 nan 8.270 nan 0.000 0.436 68 M N 1.206 120.821 119.600 0.026 0.000 2.117 68 M HA -0.126 4.358 4.480 0.008 0.000 0.262 68 M C 1.633 177.976 176.300 0.072 0.000 1.065 68 M CA 1.854 57.179 55.300 0.042 0.000 1.114 68 M CB 0.004 32.629 32.600 0.042 0.000 1.361 68 M HN 0.002 nan 8.290 nan 0.000 0.408 69 K N -0.127 120.322 120.400 0.081 0.000 2.097 69 K HA -0.148 4.177 4.320 0.008 0.000 0.206 69 K C 1.613 178.270 176.600 0.095 0.000 1.049 69 K CA 1.490 57.858 56.287 0.135 0.000 0.933 69 K CB -0.384 32.196 32.500 0.132 0.000 0.717 69 K HN 0.383 nan 8.250 nan 0.000 0.442 70 D N 0.290 120.717 120.400 0.045 0.000 2.104 70 D HA -0.141 4.503 4.640 0.008 0.000 0.194 70 D C 1.872 178.165 176.300 -0.012 0.000 0.994 70 D CA 1.435 55.438 54.000 0.005 0.000 0.830 70 D CB -0.511 40.291 40.800 0.004 0.000 0.959 70 D HN 0.133 nan 8.370 nan 0.000 0.452 71 T N 1.142 115.703 114.554 0.012 0.000 2.746 71 T HA -0.057 4.297 4.350 0.008 0.000 0.267 71 T C 2.214 176.923 174.700 0.016 0.000 1.039 71 T CA 0.561 62.669 62.100 0.012 0.000 1.142 71 T CB -0.243 68.639 68.868 0.024 0.000 0.866 71 T HN 0.122 nan 8.240 nan 0.000 0.444 72 L N 0.448 121.702 121.223 0.053 0.000 2.093 72 L HA -0.028 4.317 4.340 0.008 0.000 0.208 72 L C 2.851 179.673 176.870 -0.081 0.000 1.085 72 L CA 1.207 56.103 54.840 0.094 0.000 0.755 72 L CB -0.510 41.702 42.059 0.255 0.000 0.904 72 L HN 0.172 nan 8.230 nan 0.000 0.435 73 R N 0.519 120.823 120.500 -0.327 0.000 2.073 73 R HA -0.215 4.130 4.340 0.008 0.000 0.234 73 R C 2.304 178.451 176.300 -0.254 0.000 1.134 73 R CA 1.812 57.510 56.100 -0.670 0.000 0.952 73 R CB -0.262 29.676 30.300 -0.603 0.000 0.850 73 R HN 0.198 nan 8.270 nan 0.000 0.433 74 I N 0.968 121.457 120.570 -0.135 0.000 2.439 74 I HA -0.063 4.111 4.170 0.008 0.000 0.251 74 I C 2.065 178.152 176.117 -0.049 0.000 1.139 74 I CA 1.301 62.555 61.300 -0.077 0.000 1.438 74 I CB -0.240 37.728 38.000 -0.054 0.000 1.085 74 I HN 0.289 nan 8.210 nan 0.000 0.427 75 A N -0.157 122.651 122.820 -0.020 0.000 1.883 75 A HA -0.309 4.016 4.320 0.008 0.000 0.217 75 A C 2.392 179.979 177.584 0.004 0.000 1.186 75 A CA 2.095 54.138 52.037 0.010 0.000 0.624 75 A CB -1.417 17.616 19.000 0.056 0.000 0.822 75 A HN 0.601 nan 8.150 nan 0.000 0.444 76 Y N 0.586 120.837 120.300 -0.082 0.000 2.097 76 Y HA -0.196 4.358 4.550 0.007 0.000 0.282 76 Y C 1.938 177.789 175.900 -0.082 0.000 1.152 76 Y CA 2.065 60.117 58.100 -0.080 0.000 1.136 76 Y CB -0.402 37.994 38.460 -0.106 0.000 0.975 76 Y HN 0.207 nan 8.280 nan 0.000 0.498 77 L N -0.354 120.744 121.223 -0.207 0.000 2.201 77 L HA -0.153 4.191 4.340 0.008 0.000 0.212 77 L C 2.309 179.046 176.870 -0.223 0.000 1.105 77 L CA 1.752 56.446 54.840 -0.244 0.000 0.775 77 L CB -0.827 41.183 42.059 -0.082 0.000 0.913 77 L HN 0.413 nan 8.230 nan 0.000 0.440 78 T N -4.474 109.985 114.554 -0.158 0.000 3.100 78 T HA 0.043 4.397 4.350 0.008 0.000 0.253 78 T C 0.673 175.303 174.700 -0.117 0.000 1.118 78 T CA -0.060 61.972 62.100 -0.113 0.000 1.058 78 T CB -0.048 68.780 68.868 -0.066 0.000 0.953 78 T HN 0.391 nan 8.240 nan 0.000 0.515 79 E N 0.297 120.396 120.200 -0.168 0.000 2.637 79 E HA -0.169 4.186 4.350 0.008 0.000 0.265 79 E C 0.207 176.784 176.600 -0.038 0.000 1.073 79 E CA 0.043 56.369 56.400 -0.124 0.000 0.778 79 E CB -2.120 27.509 29.700 -0.118 0.000 1.362 79 E HN 0.838 nan 8.360 nan 0.000 0.413 80 A N 1.551 124.358 122.820 -0.021 0.000 2.488 80 A HA 0.167 4.491 4.320 0.008 0.000 0.249 80 A C 0.515 178.133 177.584 0.056 0.000 1.083 80 A CA 0.123 52.168 52.037 0.014 0.000 0.768 80 A CB 0.464 19.473 19.000 0.014 0.000 1.017 80 A HN 0.236 nan 8.150 nan 0.000 0.496 81 K N 2.764 123.197 120.400 0.056 0.000 2.436 81 K HA 0.258 4.583 4.320 0.008 0.000 0.282 81 K C -0.698 175.954 176.600 0.087 0.000 1.044 81 K CA -0.123 56.212 56.287 0.081 0.000 1.028 81 K CB 0.190 32.721 32.500 0.052 0.000 0.919 81 K HN 0.428 nan 8.250 nan 0.000 0.474 82 V N 5.365 125.363 119.914 0.141 0.000 2.432 82 V HA 0.004 4.129 4.120 0.008 0.000 0.271 82 V C 1.383 177.489 176.094 0.020 0.000 1.046 82 V CA -0.087 62.278 62.300 0.109 0.000 0.945 82 V CB 1.103 33.065 31.823 0.231 0.000 0.992 82 V HN 0.961 nan 8.190 nan 0.000 0.471 83 E N 4.745 124.942 120.200 -0.006 0.000 2.011 83 E HA 0.016 4.370 4.350 0.008 0.000 0.191 83 E C 0.337 176.894 176.600 -0.072 0.000 0.979 83 E CA 0.886 57.267 56.400 -0.033 0.000 0.822 83 E CB 0.370 30.055 29.700 -0.025 0.000 0.782 83 E HN 0.646 nan 8.360 nan 0.000 0.459 84 K N -0.092 120.261 120.400 -0.079 0.000 2.443 84 K HA 0.505 4.830 4.320 0.008 0.000 0.251 84 K C -1.170 175.345 176.600 -0.142 0.000 0.972 84 K CA -0.597 55.623 56.287 -0.111 0.000 0.833 84 K CB 2.253 34.700 32.500 -0.090 0.000 1.317 84 K HN 0.042 nan 8.250 nan 0.000 0.441 85 L N 1.209 122.311 121.223 -0.202 0.000 2.362 85 L HA 0.457 4.802 4.340 0.008 0.000 0.275 85 L C -0.695 176.014 176.870 -0.267 0.000 0.998 85 L CA -1.051 53.635 54.840 -0.257 0.000 0.820 85 L CB 1.902 43.696 42.059 -0.442 0.000 1.270 85 L HN 0.681 nan 8.230 nan 0.000 0.415 86 c N 5.184 123.625 118.600 -0.264 0.000 2.325 86 c HA 0.740 5.315 4.570 0.008 0.000 0.347 86 c C 0.178 174.039 174.090 -0.382 0.000 1.263 86 c CA -0.406 55.729 56.329 -0.323 0.000 1.806 86 c CB -0.079 42.239 42.510 -0.320 0.000 2.405 86 c HN 0.616 nan 8.230 nan 0.000 0.537 87 V N 4.757 124.441 119.914 -0.383 0.000 2.962 87 V HA 0.695 4.819 4.120 0.008 0.000 0.313 87 V C -0.825 175.081 176.094 -0.313 0.000 1.099 87 V CA -0.920 61.224 62.300 -0.261 0.000 0.971 87 V CB 1.673 33.519 31.823 0.038 0.000 1.028 87 V HN 0.921 nan 8.190 nan 0.000 0.430 88 W N 3.265 124.538 121.300 -0.045 0.000 2.311 88 W HA 0.339 5.002 4.660 0.005 0.000 0.310 88 W C 0.490 176.909 176.519 -0.168 0.000 1.274 88 W CA -0.038 57.266 57.345 -0.068 0.000 1.215 88 W CB 1.332 30.783 29.460 -0.014 0.000 1.227 88 W HN 1.018 nan 8.180 nan 0.000 0.523 89 N N 1.065 119.713 118.700 -0.086 0.000 2.235 89 N HA -0.136 4.609 4.740 0.008 0.000 0.209 89 N C 0.320 175.785 175.510 -0.075 0.000 1.122 89 N CA 0.028 52.797 53.050 -0.468 0.000 0.845 89 N CB -0.444 37.763 38.487 -0.466 0.000 1.004 89 N HN 0.265 nan 8.380 nan 0.000 0.499 90 N N 0.301 119.045 118.700 0.072 0.000 2.251 90 N HA 0.054 4.799 4.740 0.008 0.000 0.217 90 N C -0.603 174.965 175.510 0.097 0.000 1.124 90 N CA -0.023 53.078 53.050 0.085 0.000 0.843 90 N CB 0.324 38.853 38.487 0.069 0.000 1.024 90 N HN -0.001 nan 8.380 nan 0.000 0.501 91 K N -0.266 120.230 120.400 0.160 0.000 2.435 91 K HA 0.474 4.799 4.320 0.008 0.000 0.251 91 K C -0.970 175.788 176.600 0.263 0.000 0.954 91 K CA -0.406 55.983 56.287 0.170 0.000 0.820 91 K CB 1.977 34.572 32.500 0.158 0.000 1.292 91 K HN -0.083 nan 8.250 nan 0.000 0.436 92 T N 2.735 117.388 114.554 0.164 0.000 2.879 92 T HA 0.412 4.766 4.350 0.008 0.000 0.290 92 T C -2.422 172.318 174.700 0.067 0.000 0.993 92 T CA -1.278 60.892 62.100 0.116 0.000 0.975 92 T CB 1.679 70.585 68.868 0.063 0.000 0.981 92 T HN 0.275 nan 8.240 nan 0.000 0.439 93 P HA 0.145 nan 4.420 nan 0.000 0.270 93 P C -0.141 177.281 177.300 0.203 0.000 1.227 93 P CA -0.343 62.770 63.100 0.021 0.000 0.788 93 P CB 0.319 32.015 31.700 -0.007 0.000 0.926 94 H N -0.471 118.696 119.070 0.161 0.000 2.972 94 H HA 0.302 4.862 4.556 0.008 0.000 0.343 94 H C 0.348 175.897 175.328 0.367 0.000 1.054 94 H CA -0.170 56.056 56.048 0.298 0.000 1.412 94 H CB -0.198 29.821 29.762 0.428 0.000 1.385 94 H HN 0.401 nan 8.280 nan 0.000 0.600 95 A N 4.442 127.548 122.820 0.477 0.000 2.276 95 A HA 0.400 4.724 4.320 0.008 0.000 0.316 95 A C 0.304 178.135 177.584 0.412 0.000 1.229 95 A CA -0.722 51.575 52.037 0.432 0.000 0.851 95 A CB 0.142 19.396 19.000 0.423 0.000 1.165 95 A HN 0.687 nan 8.150 nan 0.000 0.513 96 I N 2.382 123.132 120.570 0.299 0.000 2.598 96 I HA 0.134 4.309 4.170 0.008 0.000 0.284 96 I C 1.323 177.497 176.117 0.095 0.000 1.140 96 I CA 0.259 61.633 61.300 0.123 0.000 1.420 96 I CB 1.395 39.454 38.000 0.097 0.000 1.387 96 I HN 0.799 nan 8.210 nan 0.000 0.553 97 A N 5.392 128.062 122.820 -0.249 0.000 2.055 97 A HA 0.713 5.038 4.320 0.008 0.000 0.205 97 A C 0.783 178.200 177.584 -0.277 0.000 1.235 97 A CA 0.723 52.466 52.037 -0.490 0.000 0.822 97 A CB 0.299 18.480 19.000 -1.364 0.000 0.903 97 A HN 0.762 nan 8.150 nan 0.000 0.473 98 A N -1.079 121.599 122.820 -0.237 0.000 2.612 98 A HA 0.685 5.010 4.320 0.008 0.000 0.293 98 A C -1.390 176.119 177.584 -0.125 0.000 1.075 98 A CA -0.248 51.696 52.037 -0.155 0.000 0.680 98 A CB 0.666 19.567 19.000 -0.166 0.000 1.279 98 A HN 0.662 nan 8.150 nan 0.000 0.411 99 I N 0.929 121.452 120.570 -0.078 0.000 2.686 99 I HA 0.678 4.852 4.170 0.008 0.000 0.295 99 I C -0.361 175.730 176.117 -0.043 0.000 1.114 99 I CA -0.337 60.929 61.300 -0.057 0.000 1.038 99 I CB 2.278 40.270 38.000 -0.014 0.000 1.238 99 I HN 0.900 nan 8.210 nan 0.000 0.420 100 S N 7.241 122.916 115.700 -0.042 0.000 2.500 100 S HA 0.725 5.200 4.470 0.008 0.000 0.301 100 S C -0.849 173.745 174.600 -0.010 0.000 1.092 100 S CA -0.870 57.313 58.200 -0.028 0.000 1.030 100 S CB 1.865 65.043 63.200 -0.037 0.000 1.031 100 S HN 0.616 nan 8.310 nan 0.000 0.483 101 M N 2.460 122.060 119.600 -0.001 0.000 2.321 101 M HA 0.762 5.246 4.480 0.008 0.000 0.315 101 M C -0.594 175.708 176.300 0.005 0.000 1.052 101 M CA -0.472 54.835 55.300 0.012 0.000 0.936 101 M CB 2.175 34.787 32.600 0.019 0.000 1.639 101 M HN 1.038 nan 8.290 nan 0.000 0.433 102 A N 2.944 125.769 122.820 0.007 0.000 2.605 102 A HA 0.793 5.118 4.320 0.008 0.000 0.294 102 A C -0.808 176.781 177.584 0.008 0.000 1.062 102 A CA -0.830 51.209 52.037 0.003 0.000 0.682 102 A CB 1.260 20.258 19.000 -0.003 0.000 1.278 102 A HN 0.926 nan 8.150 nan 0.000 0.410 103 N N 0.000 118.704 118.700 0.006 0.000 1.763 103 N HA 0.000 4.745 4.740 0.008 0.000 0.220 103 N CA 0.000 53.055 53.050 0.008 0.000 0.885 103 N CB 0.000 38.492 38.487 0.008 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667