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 3chb_1_E DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLCA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLCVWNN KTPRAIAAIS 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 0.000 174.701 174.700 0.001 0.000 1.109 1 T CA 0.000 62.102 62.100 0.003 0.000 1.349 1 T CB 0.000 68.872 68.868 0.007 0.000 0.612 2 P HA 0.423 nan 4.420 nan 0.000 0.276 2 P C -0.126 177.175 177.300 0.002 0.000 1.252 2 P CA -0.459 62.642 63.100 0.003 0.000 0.802 2 P CB 1.198 32.904 31.700 0.010 0.000 1.035 3 Q N 0.205 120.004 119.800 -0.003 0.000 2.247 3 Q HA 0.105 4.445 4.340 -0.000 0.000 0.211 3 Q C -0.138 175.858 176.000 -0.007 0.000 0.861 3 Q CA 0.089 55.890 55.803 -0.004 0.000 0.949 3 Q CB 0.263 28.997 28.738 -0.005 0.000 1.115 3 Q HN 0.652 nan 8.270 nan 0.000 0.507 4 N N -1.770 116.925 118.700 -0.009 0.000 3.046 4 N HA 0.121 4.860 4.740 -0.000 0.000 0.243 4 N C -0.148 175.351 175.510 -0.019 0.000 1.452 4 N CA -0.668 52.373 53.050 -0.015 0.000 0.882 4 N CB 0.211 38.688 38.487 -0.017 0.000 1.425 4 N HN -0.081 nan 8.380 nan 0.000 0.517 5 I N -0.447 120.106 120.570 -0.030 0.000 2.493 5 I HA -0.182 3.988 4.170 -0.000 0.000 0.254 5 I C 0.945 177.032 176.117 -0.050 0.000 1.160 5 I CA 1.456 62.730 61.300 -0.044 0.000 1.445 5 I CB -0.066 37.899 38.000 -0.058 0.000 1.086 5 I HN 0.726 nan 8.210 nan 0.000 0.433 6 T N 0.518 115.046 114.554 -0.044 0.000 2.737 6 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 6 T C 1.412 176.093 174.700 -0.032 0.000 1.038 6 T CA 1.593 63.666 62.100 -0.045 0.000 1.144 6 T CB -0.256 68.587 68.868 -0.041 0.000 0.866 6 T HN 0.380 nan 8.240 nan 0.000 0.434 7 D N 0.965 121.352 120.400 -0.022 0.000 2.178 7 D HA 0.013 4.653 4.640 -0.000 0.000 0.202 7 D C 2.022 178.322 176.300 0.000 0.000 0.974 7 D CA 0.357 54.348 54.000 -0.014 0.000 0.841 7 D CB -0.403 40.389 40.800 -0.013 0.000 0.953 7 D HN 0.259 nan 8.370 nan 0.000 0.478 8 L N 0.433 121.662 121.223 0.010 0.000 2.017 8 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 8 L C 2.527 179.461 176.870 0.105 0.000 1.073 8 L CA 1.404 56.279 54.840 0.058 0.000 0.745 8 L CB -0.209 41.872 42.059 0.038 0.000 0.894 8 L HN 0.164 nan 8.230 nan 0.000 0.432 9 C N 0.184 119.493 119.300 0.015 0.000 2.425 9 C HA -0.076 4.383 4.460 -0.000 0.000 0.277 9 C C 2.864 177.885 174.990 0.051 0.000 1.280 9 C CA 0.770 59.779 59.018 -0.015 0.000 1.744 9 C CB -1.252 26.428 27.740 -0.100 0.000 1.989 9 C HN 0.622 nan 8.230 nan 0.000 0.491 10 A N -0.199 122.632 122.820 0.019 0.000 2.209 10 A HA -0.001 4.319 4.320 -0.000 0.000 0.212 10 A C 1.925 179.490 177.584 -0.031 0.000 1.158 10 A CA 1.067 53.104 52.037 0.000 0.000 0.742 10 A CB -0.612 18.379 19.000 -0.016 0.000 0.790 10 A HN 0.830 nan 8.150 nan 0.000 0.472 11 E N -1.504 118.674 120.200 -0.038 0.000 2.489 11 E HA 0.054 4.404 4.350 -0.000 0.000 0.193 11 E C -0.961 175.308 176.600 -0.551 0.000 1.057 11 E CA 0.067 56.311 56.400 -0.260 0.000 0.866 11 E CB 0.077 29.597 29.700 -0.301 0.000 0.916 11 E HN 0.755 nan 8.360 nan 0.000 0.500 12 Y N -0.521 119.705 120.300 -0.124 0.000 2.485 12 Y HA 0.294 4.844 4.550 -0.000 0.000 0.345 12 Y C 0.159 176.007 175.900 -0.087 0.000 0.998 12 Y CA -1.017 57.026 58.100 -0.095 0.000 1.059 12 Y CB 1.063 39.531 38.460 0.013 0.000 1.234 12 Y HN -0.069 nan 8.280 nan 0.000 0.461 13 H N 0.398 119.614 119.070 0.243 0.000 2.547 13 H HA 0.213 4.769 4.556 -0.000 0.000 0.362 13 H C -0.144 175.341 175.328 0.261 0.000 1.181 13 H CA -0.204 55.957 56.048 0.189 0.000 1.376 13 H CB 0.323 30.172 29.762 0.143 0.000 1.488 13 H HN 0.714 nan 8.280 nan 0.000 0.583 14 N N -0.650 118.247 118.700 0.327 0.000 2.725 14 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 14 N C -0.957 174.701 175.510 0.246 0.000 1.103 14 N CA 0.790 54.009 53.050 0.281 0.000 0.707 14 N CB -0.893 37.797 38.487 0.337 0.000 1.043 14 N HN 0.717 nan 8.380 nan 0.000 0.553 15 T N -2.342 112.278 114.554 0.109 0.000 2.924 15 T HA 0.664 5.013 4.350 -0.000 0.000 0.291 15 T C -0.632 174.038 174.700 -0.051 0.000 1.045 15 T CA -0.884 61.178 62.100 -0.063 0.000 1.015 15 T CB 2.727 71.452 68.868 -0.238 0.000 1.103 15 T HN 0.278 nan 8.240 nan 0.000 0.496 16 Q N 0.969 120.706 119.800 -0.106 0.000 2.435 16 Q HA 0.563 4.903 4.340 -0.000 0.000 0.282 16 Q C -1.514 174.359 176.000 -0.212 0.000 1.020 16 Q CA -1.247 54.468 55.803 -0.147 0.000 0.820 16 Q CB 1.543 30.180 28.738 -0.169 0.000 1.436 16 Q HN 0.555 nan 8.270 nan 0.000 0.395 17 I N 2.526 122.959 120.570 -0.228 0.000 2.395 17 I HA 0.271 4.441 4.170 -0.000 0.000 0.289 17 I C -0.125 175.788 176.117 -0.339 0.000 1.023 17 I CA -0.183 60.985 61.300 -0.220 0.000 1.350 17 I CB 0.539 38.452 38.000 -0.146 0.000 1.409 17 I HN 0.629 nan 8.210 nan 0.000 0.507 18 H N 4.336 123.348 119.070 -0.096 0.000 2.466 18 H HA 0.326 4.882 4.556 -0.000 0.000 0.338 18 H C -0.394 174.852 175.328 -0.136 0.000 1.091 18 H CA -0.393 55.606 56.048 -0.083 0.000 1.207 18 H CB 1.791 31.533 29.762 -0.033 0.000 1.466 18 H HN 0.397 nan 8.280 nan 0.000 0.493 19 T N 5.469 120.022 114.554 -0.002 0.000 2.738 19 T HA 0.137 4.487 4.350 -0.000 0.000 0.298 19 T C 1.433 176.079 174.700 -0.090 0.000 0.962 19 T CA -0.583 61.484 62.100 -0.055 0.000 0.972 19 T CB 0.688 69.531 68.868 -0.041 0.000 0.928 19 T HN 0.281 nan 8.240 nan 0.000 0.474 20 L N 2.187 123.306 121.223 -0.172 0.000 2.269 20 L HA 0.232 4.572 4.340 -0.000 0.000 0.200 20 L C 1.101 177.897 176.870 -0.123 0.000 1.069 20 L CA 0.643 55.324 54.840 -0.266 0.000 0.804 20 L CB -1.043 40.642 42.059 -0.624 0.000 0.987 20 L HN 0.652 nan 8.230 nan 0.000 0.468 21 N N 2.164 120.820 118.700 -0.073 0.000 2.699 21 N HA -0.217 4.523 4.740 -0.000 0.000 0.256 21 N C -0.386 175.141 175.510 0.028 0.000 0.993 21 N CA 1.032 54.074 53.050 -0.013 0.000 0.759 21 N CB -0.810 37.671 38.487 -0.011 0.000 0.906 21 N HN 0.477 nan 8.380 nan 0.000 0.541 22 D N -0.581 119.863 120.400 0.074 0.000 2.623 22 D HA 0.244 4.884 4.640 -0.000 0.000 0.241 22 D C -0.681 175.799 176.300 0.299 0.000 1.241 22 D CA -0.696 53.408 54.000 0.173 0.000 0.788 22 D CB 1.100 42.023 40.800 0.206 0.000 1.413 22 D HN 0.205 nan 8.370 nan 0.000 0.429 23 K N 1.138 121.694 120.400 0.260 0.000 2.180 23 K HA 0.428 4.748 4.320 -0.000 0.000 0.251 23 K C 0.101 176.873 176.600 0.286 0.000 1.014 23 K CA -0.514 55.915 56.287 0.236 0.000 0.913 23 K CB 0.728 33.300 32.500 0.119 0.000 1.008 23 K HN 0.375 nan 8.250 nan 0.000 0.490 24 I N 2.397 123.042 120.570 0.124 0.000 2.556 24 I HA -0.031 4.139 4.170 -0.000 0.000 0.284 24 I C 0.842 177.042 176.117 0.137 0.000 1.114 24 I CA -0.219 60.996 61.300 -0.142 0.000 1.418 24 I CB 0.314 38.300 38.000 -0.023 0.000 1.394 24 I HN 0.692 nan 8.210 nan 0.000 0.552 25 F N 5.103 124.984 119.950 -0.115 0.000 2.219 25 F HA -0.007 4.520 4.527 -0.000 0.000 0.294 25 F C 1.259 177.110 175.800 0.085 0.000 1.086 25 F CA 0.616 58.642 58.000 0.044 0.000 1.330 25 F CB 0.353 39.363 39.000 0.017 0.000 1.047 25 F HN 0.545 nan 8.300 nan 0.000 0.495 26 S N -1.578 114.121 115.700 -0.001 0.000 2.556 26 S HA 0.409 4.878 4.470 -0.000 0.000 0.271 26 S C -1.652 172.736 174.600 -0.353 0.000 1.135 26 S CA -0.614 57.428 58.200 -0.263 0.000 0.858 26 S CB 1.621 64.748 63.200 -0.122 0.000 1.114 26 S HN 0.204 nan 8.310 nan 0.000 0.468 27 Y N 1.103 120.984 120.300 -0.699 0.000 2.338 27 Y HA 0.643 5.193 4.550 -0.000 0.000 0.333 27 Y C -0.957 174.755 175.900 -0.313 0.000 0.968 27 Y CA -0.112 57.678 58.100 -0.518 0.000 1.123 27 Y CB 2.113 40.166 38.460 -0.678 0.000 1.165 27 Y HN 0.891 nan 8.280 nan 0.000 0.452 28 T N 6.478 120.582 114.554 -0.751 0.000 2.861 28 T HA 0.445 4.795 4.350 -0.000 0.000 0.287 28 T C -1.357 172.956 174.700 -0.646 0.000 1.003 28 T CA -0.852 60.943 62.100 -0.509 0.000 0.977 28 T CB 1.442 70.141 68.868 -0.283 0.000 0.996 28 T HN 0.724 nan 8.240 nan 0.000 0.448 29 E N 0.688 120.676 120.200 -0.352 0.000 2.356 29 E HA 0.682 5.032 4.350 -0.000 0.000 0.275 29 E C -1.389 175.154 176.600 -0.094 0.000 0.904 29 E CA -0.905 55.362 56.400 -0.221 0.000 0.757 29 E CB 2.032 31.674 29.700 -0.097 0.000 1.232 29 E HN 0.425 nan 8.360 nan 0.000 0.442 30 S N 2.115 117.776 115.700 -0.066 0.000 2.521 30 S HA 0.381 4.851 4.470 -0.000 0.000 0.295 30 S C -0.012 174.578 174.600 -0.018 0.000 1.098 30 S CA -0.809 57.368 58.200 -0.038 0.000 0.999 30 S CB 0.971 64.145 63.200 -0.043 0.000 1.034 30 S HN 0.626 nan 8.310 nan 0.000 0.483 31 L N 3.063 124.280 121.223 -0.009 0.000 2.693 31 L HA 0.704 5.044 4.340 -0.000 0.000 0.235 31 L C 0.817 177.685 176.870 -0.004 0.000 1.127 31 L CA -0.153 54.685 54.840 -0.003 0.000 0.914 31 L CB -0.657 41.403 42.059 0.002 0.000 1.193 31 L HN 0.575 nan 8.230 nan 0.000 0.502 32 A N 1.028 123.843 122.820 -0.008 0.000 2.511 32 A HA 0.526 4.846 4.320 -0.000 0.000 0.242 32 A C 1.006 178.587 177.584 -0.005 0.000 1.069 32 A CA 0.244 52.276 52.037 -0.007 0.000 0.763 32 A CB -0.440 18.553 19.000 -0.011 0.000 1.001 32 A HN 0.453 nan 8.150 nan 0.000 0.498 33 G N 1.248 110.045 108.800 -0.004 0.000 2.305 33 G HA2 0.391 4.351 3.960 -0.000 0.000 0.243 33 G HA3 0.391 4.351 3.960 -0.000 0.000 0.243 33 G C 0.532 175.431 174.900 -0.002 0.000 1.288 33 G CA 0.121 45.220 45.100 -0.002 0.000 0.901 33 G HN 0.934 nan 8.290 nan 0.000 0.516 34 K N 0.491 120.891 120.400 -0.000 0.000 3.547 34 K HA -0.139 4.180 4.320 -0.000 0.000 0.309 34 K C 0.750 177.350 176.600 -0.000 0.000 1.324 34 K CA 1.107 57.394 56.287 0.001 0.000 0.988 34 K CB -0.929 31.570 32.500 -0.001 0.000 1.261 34 K HN 0.609 nan 8.250 nan 0.000 0.444 35 R N 0.891 121.389 120.500 -0.003 0.000 2.734 35 R HA 0.130 4.469 4.340 -0.000 0.000 0.395 35 R C -0.734 175.560 176.300 -0.009 0.000 1.096 35 R CA -0.232 55.864 56.100 -0.007 0.000 1.071 35 R CB 0.469 30.762 30.300 -0.013 0.000 1.348 35 R HN 0.151 nan 8.270 nan 0.000 0.600 36 E N 2.441 122.639 120.200 -0.003 0.000 1.814 36 E HA 0.187 4.537 4.350 -0.000 0.000 0.264 36 E C 0.553 177.152 176.600 -0.002 0.000 1.179 36 E CA 0.134 56.532 56.400 -0.003 0.000 0.972 36 E CB 0.309 30.010 29.700 0.002 0.000 1.077 36 E HN 0.283 nan 8.360 nan 0.000 0.417 37 M N -0.657 118.935 119.600 -0.014 0.000 2.721 37 M HA 0.863 5.343 4.480 -0.000 0.000 0.271 37 M C -1.552 174.716 176.300 -0.055 0.000 1.259 37 M CA -1.261 54.029 55.300 -0.017 0.000 0.835 37 M CB 1.905 34.498 32.600 -0.011 0.000 1.689 37 M HN 0.149 nan 8.290 nan 0.000 0.470 38 A N 1.503 124.286 122.820 -0.061 0.000 2.401 38 A HA 0.941 5.261 4.320 -0.000 0.000 0.310 38 A C -1.291 176.212 177.584 -0.135 0.000 1.075 38 A CA -0.819 51.117 52.037 -0.169 0.000 0.746 38 A CB 1.437 20.350 19.000 -0.144 0.000 1.277 38 A HN 0.838 nan 8.150 nan 0.000 0.425 39 I N 2.304 122.735 120.570 -0.230 0.000 2.533 39 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 39 I C -0.606 175.407 176.117 -0.174 0.000 1.056 39 I CA -0.512 60.709 61.300 -0.132 0.000 1.057 39 I CB 1.925 39.856 38.000 -0.114 0.000 1.240 39 I HN 0.720 nan 8.210 nan 0.000 0.423 40 I N 2.292 122.847 120.570 -0.025 0.000 2.693 40 I HA 0.840 5.009 4.170 -0.000 0.000 0.303 40 I C -0.210 175.915 176.117 0.013 0.000 1.025 40 I CA -0.354 60.930 61.300 -0.026 0.000 1.086 40 I CB 2.307 40.325 38.000 0.030 0.000 1.268 40 I HN 0.600 nan 8.210 nan 0.000 0.440 41 T N 0.808 115.322 114.554 -0.067 0.000 2.916 41 T HA 0.704 5.054 4.350 -0.000 0.000 0.292 41 T C -0.901 173.691 174.700 -0.179 0.000 1.064 41 T CA -0.518 61.582 62.100 0.000 0.000 1.011 41 T CB 1.676 70.582 68.868 0.063 0.000 1.152 41 T HN 0.465 nan 8.240 nan 0.000 0.510 42 F N 0.481 120.526 119.950 0.158 0.000 2.541 42 F HA 0.643 5.170 4.527 0.000 0.000 0.331 42 F C 1.557 177.302 175.800 -0.092 0.000 1.057 42 F CA -1.340 56.744 58.000 0.141 0.000 0.975 42 F CB 1.860 40.943 39.000 0.137 0.000 1.246 42 F HN 0.649 nan 8.300 nan 0.000 0.484 43 K N 1.298 121.710 120.400 0.020 0.000 2.209 43 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 43 K C 1.377 177.847 176.600 -0.215 0.000 1.048 43 K CA 1.724 57.762 56.287 -0.414 0.000 0.940 43 K CB -0.341 32.039 32.500 -0.200 0.000 0.729 43 K HN 0.616 nan 8.250 nan 0.000 0.451 44 N N -0.509 118.172 118.700 -0.031 0.000 2.609 44 N HA -0.015 4.725 4.740 -0.000 0.000 0.190 44 N C 1.114 176.591 175.510 -0.054 0.000 1.157 44 N CA 1.162 54.193 53.050 -0.032 0.000 0.918 44 N CB -0.145 38.344 38.487 0.003 0.000 0.978 44 N HN 0.335 nan 8.380 nan 0.000 0.448 45 G N -1.524 107.231 108.800 -0.074 0.000 2.213 45 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.236 45 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.236 45 G C 0.251 175.106 174.900 -0.075 0.000 0.991 45 G CA 0.163 45.211 45.100 -0.087 0.000 0.629 45 G HN 0.841 nan 8.290 nan 0.000 0.517 46 A N 0.512 123.313 122.820 -0.032 0.000 2.520 46 A HA 0.576 4.896 4.320 -0.000 0.000 0.245 46 A C 0.590 178.039 177.584 -0.225 0.000 1.072 46 A CA 1.612 53.548 52.037 -0.169 0.000 0.761 46 A CB 0.224 19.186 19.000 -0.064 0.000 1.004 46 A HN 0.861 nan 8.150 nan 0.000 0.499 47 T N 2.639 116.852 114.554 -0.569 0.000 2.824 47 T HA 0.661 5.011 4.350 -0.000 0.000 0.282 47 T C -0.982 173.277 174.700 -0.735 0.000 0.993 47 T CA 0.060 61.906 62.100 -0.424 0.000 0.967 47 T CB 0.489 69.221 68.868 -0.226 0.000 0.960 47 T HN 0.385 nan 8.240 nan 0.000 0.441 48 F N 1.682 121.674 119.950 0.070 0.000 2.588 48 F HA 0.527 5.053 4.527 -0.000 0.000 0.310 48 F C 0.098 175.929 175.800 0.053 0.000 1.082 48 F CA -1.144 56.903 58.000 0.079 0.000 0.929 48 F CB 2.053 41.132 39.000 0.131 0.000 1.254 48 F HN 0.480 nan 8.300 nan 0.000 0.455 49 Q N 0.417 120.362 119.800 0.241 0.000 2.351 49 Q HA 0.826 5.166 4.340 -0.000 0.000 0.273 49 Q C -1.773 174.328 176.000 0.167 0.000 1.077 49 Q CA -1.135 54.756 55.803 0.146 0.000 0.843 49 Q CB 2.440 31.234 28.738 0.094 0.000 1.367 49 Q HN 0.435 nan 8.270 nan 0.000 0.449 50 V N 2.153 122.134 119.914 0.112 0.000 2.364 50 V HA 0.159 4.279 4.120 -0.000 0.000 0.272 50 V C 0.014 176.160 176.094 0.087 0.000 1.036 50 V CA -0.521 61.844 62.300 0.109 0.000 0.880 50 V CB 0.752 32.624 31.823 0.082 0.000 0.991 50 V HN 0.779 nan 8.190 nan 0.000 0.460 51 E N 2.652 122.924 120.200 0.119 0.000 2.437 51 E HA 0.110 4.460 4.350 -0.000 0.000 0.263 51 E C -0.283 176.367 176.600 0.083 0.000 1.030 51 E CA -0.323 56.145 56.400 0.113 0.000 0.934 51 E CB 0.956 30.758 29.700 0.170 0.000 0.943 51 E HN 0.490 nan 8.360 nan 0.000 0.444 52 V N 4.915 124.871 119.914 0.071 0.000 2.617 52 V HA -0.026 4.094 4.120 -0.000 0.000 0.304 52 V C -1.955 174.201 176.094 0.105 0.000 1.040 52 V CA -0.945 61.389 62.300 0.056 0.000 1.149 52 V CB -0.088 31.757 31.823 0.037 0.000 0.914 52 V HN 0.611 nan 8.190 nan 0.000 0.487 53 P HA 0.365 nan 4.420 nan 0.000 0.268 53 P C 0.245 177.636 177.300 0.153 0.000 1.204 53 P CA 0.529 63.682 63.100 0.089 0.000 0.768 53 P CB 0.732 32.430 31.700 -0.003 0.000 0.842 54 G N 0.150 109.084 108.800 0.223 0.000 2.682 54 G HA2 0.283 4.243 3.960 -0.000 0.000 0.303 54 G HA3 0.283 4.243 3.960 -0.000 0.000 0.303 54 G C 0.718 175.641 174.900 0.039 0.000 1.341 54 G CA -0.087 45.065 45.100 0.087 0.000 0.784 54 G HN 0.288 nan 8.290 nan 0.000 0.497 55 S N -0.459 115.224 115.700 -0.027 0.000 2.440 55 S HA -0.177 4.293 4.470 -0.000 0.000 0.238 55 S C 2.163 176.708 174.600 -0.091 0.000 1.010 55 S CA 2.420 60.594 58.200 -0.043 0.000 0.972 55 S CB -0.289 62.884 63.200 -0.044 0.000 0.774 55 S HN 0.635 nan 8.310 nan 0.000 0.501 56 Q N -0.111 119.566 119.800 -0.205 0.000 2.311 56 Q HA -0.013 4.326 4.340 -0.000 0.000 0.203 56 Q C -0.241 175.537 176.000 -0.370 0.000 0.954 56 Q CA 0.841 56.446 55.803 -0.331 0.000 0.885 56 Q CB -0.559 27.897 28.738 -0.470 0.000 0.963 56 Q HN 0.726 nan 8.270 nan 0.000 0.471 57 H N 1.452 120.481 119.070 -0.068 0.000 2.473 57 H HA 0.422 4.978 4.556 -0.000 0.000 0.327 57 H C 0.214 175.534 175.328 -0.014 0.000 1.105 57 H CA -0.807 55.215 56.048 -0.045 0.000 1.280 57 H CB 1.298 31.039 29.762 -0.036 0.000 1.450 57 H HN 0.250 nan 8.280 nan 0.000 0.492 58 I N -0.801 119.850 120.570 0.135 0.000 2.764 58 I HA 0.146 4.316 4.170 -0.000 0.000 0.294 58 I C 0.392 176.557 176.117 0.080 0.000 1.045 58 I CA -0.700 60.651 61.300 0.086 0.000 1.340 58 I CB 1.021 39.066 38.000 0.076 0.000 1.436 58 I HN 0.497 nan 8.210 nan 0.000 0.567 59 D N 2.018 122.451 120.400 0.055 0.000 2.149 59 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 59 D C 2.315 178.637 176.300 0.037 0.000 0.990 59 D CA 2.071 56.095 54.000 0.041 0.000 0.839 59 D CB -0.179 40.640 40.800 0.031 0.000 0.948 59 D HN 0.810 nan 8.370 nan 0.000 0.460 60 S N 0.123 115.849 115.700 0.043 0.000 2.442 60 S HA -0.174 4.296 4.470 -0.000 0.000 0.236 60 S C 1.727 176.351 174.600 0.040 0.000 1.007 60 S CA 0.732 58.956 58.200 0.041 0.000 0.965 60 S CB -0.342 62.887 63.200 0.049 0.000 0.773 60 S HN 0.333 nan 8.310 nan 0.000 0.504 61 Q N 0.723 120.551 119.800 0.046 0.000 2.389 61 Q HA 0.129 4.469 4.340 -0.000 0.000 0.204 61 Q C 1.963 177.942 176.000 -0.036 0.000 0.944 61 Q CA 0.486 56.303 55.803 0.023 0.000 0.908 61 Q CB -0.068 28.700 28.738 0.051 0.000 1.002 61 Q HN 0.609 nan 8.270 nan 0.000 0.493 62 K N 1.110 121.495 120.400 -0.025 0.000 2.026 62 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 62 K C 1.885 178.465 176.600 -0.033 0.000 1.048 62 K CA 1.159 57.419 56.287 -0.044 0.000 0.929 62 K CB -0.017 32.474 32.500 -0.015 0.000 0.713 62 K HN 0.074 nan 8.250 nan 0.000 0.439 63 K N 0.360 120.753 120.400 -0.012 0.000 2.147 63 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 63 K C 2.127 178.724 176.600 -0.005 0.000 1.049 63 K CA 1.147 57.431 56.287 -0.005 0.000 0.936 63 K CB -0.068 32.435 32.500 0.004 0.000 0.722 63 K HN 0.142 nan 8.250 nan 0.000 0.446 64 A N 1.124 123.941 122.820 -0.005 0.000 1.968 64 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 64 A C 2.028 179.608 177.584 -0.007 0.000 1.169 64 A CA 0.927 52.965 52.037 0.002 0.000 0.638 64 A CB -0.388 18.621 19.000 0.016 0.000 0.812 64 A HN 0.142 nan 8.150 nan 0.000 0.446 65 I N -0.159 120.387 120.570 -0.040 0.000 2.226 65 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 65 I C 2.386 178.494 176.117 -0.016 0.000 1.100 65 I CA 1.219 62.487 61.300 -0.053 0.000 1.374 65 I CB -0.263 37.648 38.000 -0.147 0.000 1.057 65 I HN 0.268 nan 8.210 nan 0.000 0.413 66 E N 0.548 120.739 120.200 -0.014 0.000 2.077 66 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 66 E C 2.150 178.759 176.600 0.016 0.000 0.989 66 E CA 0.983 57.386 56.400 0.004 0.000 0.800 66 E CB -0.453 29.247 29.700 0.001 0.000 0.746 66 E HN 0.435 nan 8.360 nan 0.000 0.452 67 R N 0.292 120.799 120.500 0.012 0.000 2.091 67 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 67 R C 2.328 178.643 176.300 0.025 0.000 1.136 67 R CA 1.713 57.822 56.100 0.016 0.000 0.959 67 R CB -0.205 30.102 30.300 0.012 0.000 0.856 67 R HN 0.076 nan 8.270 nan 0.000 0.437 68 M N 1.194 120.812 119.600 0.030 0.000 2.117 68 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 68 M C 1.619 177.961 176.300 0.070 0.000 1.065 68 M CA 1.839 57.166 55.300 0.045 0.000 1.114 68 M CB 0.020 32.648 32.600 0.047 0.000 1.361 68 M HN 0.015 nan 8.290 nan 0.000 0.408 69 K N -0.244 120.202 120.400 0.076 0.000 2.097 69 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 69 K C 1.576 178.237 176.600 0.102 0.000 1.050 69 K CA 1.414 57.778 56.287 0.128 0.000 0.938 69 K CB -0.322 32.250 32.500 0.120 0.000 0.718 69 K HN 0.373 nan 8.250 nan 0.000 0.442 70 D N 0.266 120.696 120.400 0.050 0.000 2.117 70 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 70 D C 1.849 178.148 176.300 -0.002 0.000 0.987 70 D CA 1.356 55.364 54.000 0.013 0.000 0.829 70 D CB -0.442 40.363 40.800 0.008 0.000 0.961 70 D HN 0.109 nan 8.370 nan 0.000 0.460 71 T N 1.143 115.708 114.554 0.019 0.000 2.746 71 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 71 T C 2.206 176.921 174.700 0.024 0.000 1.039 71 T CA 0.570 62.680 62.100 0.018 0.000 1.142 71 T CB -0.256 68.628 68.868 0.027 0.000 0.866 71 T HN 0.121 nan 8.240 nan 0.000 0.444 72 L N 0.443 121.703 121.223 0.062 0.000 2.046 72 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 72 L C 2.846 179.702 176.870 -0.023 0.000 1.077 72 L CA 1.323 56.227 54.840 0.106 0.000 0.747 72 L CB -0.523 41.679 42.059 0.238 0.000 0.896 72 L HN 0.167 nan 8.230 nan 0.000 0.432 73 R N 0.700 121.061 120.500 -0.231 0.000 2.073 73 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 73 R C 2.370 178.534 176.300 -0.226 0.000 1.134 73 R CA 1.609 57.356 56.100 -0.588 0.000 0.952 73 R CB -0.231 29.725 30.300 -0.574 0.000 0.850 73 R HN 0.316 nan 8.270 nan 0.000 0.433 74 I N 0.428 120.926 120.570 -0.120 0.000 2.439 74 I HA -0.141 4.029 4.170 -0.000 0.000 0.251 74 I C 2.111 178.199 176.117 -0.049 0.000 1.139 74 I CA 1.210 62.465 61.300 -0.075 0.000 1.438 74 I CB -0.131 37.838 38.000 -0.051 0.000 1.085 74 I HN 0.319 nan 8.210 nan 0.000 0.427 75 A N 0.448 123.259 122.820 -0.016 0.000 1.883 75 A HA -0.328 3.992 4.320 -0.000 0.000 0.217 75 A C 2.238 179.826 177.584 0.006 0.000 1.186 75 A CA 2.026 54.069 52.037 0.011 0.000 0.624 75 A CB -1.279 17.753 19.000 0.054 0.000 0.822 75 A HN 0.652 nan 8.150 nan 0.000 0.444 76 Y N 0.560 120.811 120.300 -0.081 0.000 2.097 76 Y HA -0.201 4.349 4.550 -0.000 0.000 0.282 76 Y C 1.946 177.795 175.900 -0.084 0.000 1.152 76 Y CA 2.086 60.136 58.100 -0.083 0.000 1.136 76 Y CB -0.438 37.959 38.460 -0.104 0.000 0.975 76 Y HN 0.205 nan 8.280 nan 0.000 0.498 77 L N -0.311 120.752 121.223 -0.267 0.000 2.201 77 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 77 L C 2.181 178.898 176.870 -0.254 0.000 1.105 77 L CA 1.774 56.427 54.840 -0.312 0.000 0.775 77 L CB -0.772 41.214 42.059 -0.122 0.000 0.913 77 L HN 0.431 nan 8.230 nan 0.000 0.440 78 T N -4.663 109.786 114.554 -0.175 0.000 3.086 78 T HA 0.095 4.444 4.350 -0.000 0.000 0.250 78 T C 0.620 175.250 174.700 -0.117 0.000 1.074 78 T CA -0.210 61.818 62.100 -0.121 0.000 0.988 78 T CB -0.007 68.818 68.868 -0.072 0.000 0.988 78 T HN 0.354 nan 8.240 nan 0.000 0.530 79 E N 0.318 120.419 120.200 -0.166 0.000 2.586 79 E HA -0.176 4.174 4.350 -0.000 0.000 0.259 79 E C 0.238 176.817 176.600 -0.034 0.000 1.107 79 E CA 0.061 56.393 56.400 -0.114 0.000 0.754 79 E CB -2.043 27.593 29.700 -0.106 0.000 1.335 79 E HN 0.846 nan 8.360 nan 0.000 0.411 80 A N 1.586 124.395 122.820 -0.019 0.000 2.477 80 A HA 0.175 4.495 4.320 -0.000 0.000 0.246 80 A C 0.521 178.138 177.584 0.056 0.000 1.078 80 A CA 0.096 52.142 52.037 0.014 0.000 0.770 80 A CB 0.502 19.509 19.000 0.013 0.000 1.011 80 A HN 0.240 nan 8.150 nan 0.000 0.494 81 K N 2.859 123.292 120.400 0.055 0.000 2.416 81 K HA 0.303 4.623 4.320 -0.000 0.000 0.283 81 K C -0.799 175.853 176.600 0.087 0.000 1.037 81 K CA -0.219 56.116 56.287 0.080 0.000 0.995 81 K CB 0.278 32.810 32.500 0.053 0.000 0.938 81 K HN 0.403 nan 8.250 nan 0.000 0.475 82 V N 5.255 125.252 119.914 0.138 0.000 2.461 82 V HA 0.021 4.141 4.120 -0.000 0.000 0.275 82 V C 1.360 177.472 176.094 0.030 0.000 1.047 82 V CA -0.185 62.181 62.300 0.111 0.000 0.955 82 V CB 1.129 33.091 31.823 0.232 0.000 0.988 82 V HN 0.986 nan 8.190 nan 0.000 0.471 83 E N 4.619 124.819 120.200 -0.001 0.000 2.022 83 E HA 0.048 4.398 4.350 -0.000 0.000 0.190 83 E C 0.326 176.885 176.600 -0.067 0.000 0.973 83 E CA 0.762 57.145 56.400 -0.029 0.000 0.816 83 E CB 0.394 30.081 29.700 -0.022 0.000 0.781 83 E HN 0.641 nan 8.360 nan 0.000 0.456 84 K N 0.073 120.429 120.400 -0.073 0.000 2.435 84 K HA 0.501 4.820 4.320 -0.000 0.000 0.251 84 K C -1.145 175.376 176.600 -0.131 0.000 0.954 84 K CA -0.585 55.639 56.287 -0.104 0.000 0.820 84 K CB 2.286 34.734 32.500 -0.086 0.000 1.292 84 K HN 0.050 nan 8.250 nan 0.000 0.436 85 L N 1.255 122.368 121.223 -0.183 0.000 2.346 85 L HA 0.466 4.806 4.340 -0.000 0.000 0.276 85 L C -0.665 176.092 176.870 -0.188 0.000 1.006 85 L CA -1.052 53.651 54.840 -0.227 0.000 0.817 85 L CB 1.869 43.661 42.059 -0.443 0.000 1.272 85 L HN 0.674 nan 8.230 nan 0.000 0.421 86 C N 5.082 124.262 119.300 -0.201 0.000 2.307 86 C HA 0.749 5.209 4.460 -0.000 0.000 0.340 86 C C 0.142 174.962 174.990 -0.283 0.000 1.275 86 C CA -0.418 58.456 59.018 -0.240 0.000 1.811 86 C CB -0.044 27.526 27.740 -0.283 0.000 2.372 86 C HN 0.615 nan 8.230 nan 0.000 0.531 87 V N 4.620 124.405 119.914 -0.214 0.000 2.962 87 V HA 0.693 4.813 4.120 -0.000 0.000 0.313 87 V C -0.811 175.207 176.094 -0.126 0.000 1.099 87 V CA -0.916 61.322 62.300 -0.103 0.000 0.971 87 V CB 1.662 33.600 31.823 0.193 0.000 1.028 87 V HN 0.923 nan 8.190 nan 0.000 0.430 88 W N 3.294 124.645 121.300 0.084 0.000 2.322 88 W HA 0.336 4.996 4.660 -0.000 0.000 0.307 88 W C 0.506 177.089 176.519 0.106 0.000 1.220 88 W CA -0.082 57.311 57.345 0.079 0.000 1.210 88 W CB 1.395 30.890 29.460 0.058 0.000 1.223 88 W HN 1.012 nan 8.180 nan 0.000 0.511 89 N N 1.036 119.916 118.700 0.299 0.000 2.270 89 N HA -0.141 4.599 4.740 -0.000 0.000 0.198 89 N C 0.338 175.954 175.510 0.177 0.000 1.117 89 N CA 0.088 53.268 53.050 0.215 0.000 0.845 89 N CB -0.409 38.178 38.487 0.166 0.000 0.980 89 N HN 0.277 nan 8.380 nan 0.000 0.486 90 N N 0.377 119.192 118.700 0.193 0.000 2.279 90 N HA 0.060 4.800 4.740 -0.000 0.000 0.226 90 N C -0.672 174.891 175.510 0.087 0.000 1.126 90 N CA -0.068 53.052 53.050 0.117 0.000 0.846 90 N CB 0.311 38.857 38.487 0.098 0.000 1.050 90 N HN -0.029 nan 8.380 nan 0.000 0.502 91 K N -0.170 120.300 120.400 0.116 0.000 2.477 91 K HA 0.442 4.761 4.320 -0.000 0.000 0.255 91 K C -0.997 175.654 176.600 0.084 0.000 0.952 91 K CA -0.396 55.942 56.287 0.085 0.000 0.826 91 K CB 2.010 34.567 32.500 0.095 0.000 1.331 91 K HN -0.063 nan 8.250 nan 0.000 0.437 92 T N 3.042 117.626 114.554 0.050 0.000 2.847 92 T HA 0.398 4.748 4.350 -0.000 0.000 0.291 92 T C -2.381 172.331 174.700 0.019 0.000 0.998 92 T CA -1.324 60.794 62.100 0.029 0.000 0.967 92 T CB 1.470 70.345 68.868 0.012 0.000 0.954 92 T HN 0.249 nan 8.240 nan 0.000 0.441 93 P HA 0.315 nan 4.420 nan 0.000 0.269 93 P C -0.046 177.299 177.300 0.076 0.000 1.217 93 P CA -0.704 62.396 63.100 0.000 0.000 0.783 93 P CB 0.516 32.203 31.700 -0.021 0.000 0.898 94 R N 0.727 121.281 120.500 0.090 0.000 2.583 94 R HA 0.326 4.666 4.340 -0.000 0.000 0.274 94 R C 0.215 176.716 176.300 0.335 0.000 0.998 94 R CA 0.456 56.701 56.100 0.242 0.000 1.081 94 R CB -0.601 29.894 30.300 0.325 0.000 0.940 94 R HN 0.533 nan 8.270 nan 0.000 0.413 95 A N 4.454 127.487 122.820 0.354 0.000 2.274 95 A HA 0.408 4.728 4.320 -0.000 0.000 0.309 95 A C -0.064 177.764 177.584 0.407 0.000 1.226 95 A CA -0.717 51.548 52.037 0.381 0.000 0.853 95 A CB 0.302 19.543 19.000 0.402 0.000 1.146 95 A HN 0.723 nan 8.150 nan 0.000 0.518 96 I N 2.569 123.314 120.570 0.291 0.000 2.533 96 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 96 I C 1.333 177.527 176.117 0.128 0.000 1.109 96 I CA 0.110 61.488 61.300 0.130 0.000 1.412 96 I CB 1.412 39.465 38.000 0.087 0.000 1.396 96 I HN 0.799 nan 8.210 nan 0.000 0.543 97 A N 5.498 128.187 122.820 -0.218 0.000 1.973 97 A HA 0.677 4.997 4.320 -0.000 0.000 0.210 97 A C 0.862 178.299 177.584 -0.245 0.000 1.200 97 A CA 0.786 52.550 52.037 -0.456 0.000 0.707 97 A CB 0.242 18.448 19.000 -1.324 0.000 0.862 97 A HN 0.761 nan 8.150 nan 0.000 0.461 98 A N -1.151 121.539 122.820 -0.217 0.000 2.612 98 A HA 0.678 4.998 4.320 -0.000 0.000 0.293 98 A C -1.305 176.212 177.584 -0.112 0.000 1.075 98 A CA -0.263 51.691 52.037 -0.138 0.000 0.680 98 A CB 0.716 19.627 19.000 -0.149 0.000 1.279 98 A HN 0.653 nan 8.150 nan 0.000 0.411 99 I N 1.035 121.564 120.570 -0.068 0.000 2.647 99 I HA 0.686 4.856 4.170 -0.000 0.000 0.295 99 I C -0.304 175.791 176.117 -0.037 0.000 1.078 99 I CA -0.351 60.919 61.300 -0.050 0.000 1.048 99 I CB 2.276 40.269 38.000 -0.012 0.000 1.239 99 I HN 0.870 nan 8.210 nan 0.000 0.421 100 S N 7.181 122.859 115.700 -0.036 0.000 2.513 100 S HA 0.741 5.211 4.470 -0.000 0.000 0.299 100 S C -0.812 173.784 174.600 -0.007 0.000 1.087 100 S CA -0.888 57.298 58.200 -0.023 0.000 1.012 100 S CB 1.907 65.088 63.200 -0.031 0.000 1.044 100 S HN 0.613 nan 8.310 nan 0.000 0.485 101 M N 2.202 121.802 119.600 0.001 0.000 2.395 101 M HA 0.768 5.248 4.480 -0.000 0.000 0.307 101 M C -0.621 175.682 176.300 0.005 0.000 1.091 101 M CA -0.534 54.773 55.300 0.012 0.000 0.919 101 M CB 2.315 34.926 32.600 0.019 0.000 1.662 101 M HN 1.017 nan 8.290 nan 0.000 0.440 102 A N 2.563 125.388 122.820 0.007 0.000 2.594 102 A HA 0.833 5.152 4.320 -0.000 0.000 0.295 102 A C -0.816 176.772 177.584 0.008 0.000 1.071 102 A CA -0.840 51.200 52.037 0.004 0.000 0.685 102 A CB 1.210 20.209 19.000 -0.001 0.000 1.285 102 A HN 0.925 nan 8.150 nan 0.000 0.405 103 N N 0.000 118.704 118.700 0.006 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.054 53.050 0.007 0.000 0.885 103 N CB 0.000 38.491 38.487 0.007 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667