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 1rf2_1_G 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 0.000 174.701 174.700 0.001 0.000 1.109 1 T CA 0.000 62.100 62.100 0.001 0.000 1.349 1 T CB 0.000 68.871 68.868 0.005 0.000 0.612 2 P HA 0.368 nan 4.420 nan 0.000 0.271 2 P C 0.478 177.778 177.300 0.001 0.000 1.218 2 P CA -0.403 62.698 63.100 0.002 0.000 0.780 2 P CB 0.879 32.584 31.700 0.009 0.000 0.901 3 Q N 0.817 120.615 119.800 -0.004 0.000 2.398 3 Q HA 0.038 4.380 4.340 0.003 0.000 0.204 3 Q C 0.183 176.180 176.000 -0.006 0.000 0.932 3 Q CA 0.803 56.604 55.803 -0.005 0.000 0.916 3 Q CB -0.086 28.648 28.738 -0.006 0.000 1.024 3 Q HN 0.755 nan 8.270 nan 0.000 0.504 4 N N -2.230 116.465 118.700 -0.008 0.000 3.116 4 N HA 0.118 4.860 4.740 0.003 0.000 0.244 4 N C 0.022 175.523 175.510 -0.016 0.000 1.485 4 N CA -0.612 52.431 53.050 -0.012 0.000 0.884 4 N CB 0.106 38.584 38.487 -0.015 0.000 1.415 4 N HN -0.123 nan 8.380 nan 0.000 0.524 5 I N -0.464 120.091 120.570 -0.025 0.000 2.361 5 I HA -0.203 3.969 4.170 0.003 0.000 0.251 5 I C 1.050 177.142 176.117 -0.041 0.000 1.133 5 I CA 1.559 62.837 61.300 -0.038 0.000 1.413 5 I CB -0.094 37.876 38.000 -0.049 0.000 1.073 5 I HN 0.724 nan 8.210 nan 0.000 0.424 6 T N 0.493 115.026 114.554 -0.036 0.000 2.777 6 T HA -0.152 4.199 4.350 0.003 0.000 0.266 6 T C 1.424 176.109 174.700 -0.026 0.000 1.040 6 T CA 1.621 63.699 62.100 -0.037 0.000 1.141 6 T CB -0.278 68.570 68.868 -0.033 0.000 0.868 6 T HN 0.384 nan 8.240 nan 0.000 0.444 7 D N 0.976 121.365 120.400 -0.018 0.000 2.144 7 D HA -0.005 4.637 4.640 0.003 0.000 0.200 7 D C 2.038 178.338 176.300 0.000 0.000 0.978 7 D CA 0.455 54.447 54.000 -0.013 0.000 0.833 7 D CB -0.469 40.323 40.800 -0.012 0.000 0.961 7 D HN 0.252 nan 8.370 nan 0.000 0.470 8 L N 0.074 121.305 121.223 0.013 0.000 2.017 8 L HA -0.187 4.154 4.340 0.003 0.000 0.208 8 L C 2.455 179.393 176.870 0.114 0.000 1.073 8 L CA 1.316 56.192 54.840 0.061 0.000 0.745 8 L CB -0.256 41.827 42.059 0.040 0.000 0.894 8 L HN 0.101 nan 8.230 nan 0.000 0.432 9 c N -0.028 118.588 118.600 0.026 0.000 2.413 9 c HA -0.155 4.416 4.570 0.003 0.000 0.276 9 c C 2.983 177.107 174.090 0.057 0.000 1.248 9 c CA 0.884 57.212 56.329 -0.002 0.000 1.742 9 c CB -1.093 41.367 42.510 -0.082 0.000 2.017 9 c HN 0.689 nan 8.230 nan 0.000 0.481 10 A N -0.458 122.371 122.820 0.016 0.000 2.172 10 A HA -0.105 4.216 4.320 0.003 0.000 0.216 10 A C 1.890 179.448 177.584 -0.044 0.000 1.154 10 A CA 1.196 53.228 52.037 -0.008 0.000 0.701 10 A CB -0.553 18.435 19.000 -0.021 0.000 0.789 10 A HN 0.803 nan 8.150 nan 0.000 0.465 11 E N -1.678 118.484 120.200 -0.063 0.000 2.482 11 E HA 0.004 4.356 4.350 0.003 0.000 0.196 11 E C -0.804 175.458 176.600 -0.565 0.000 1.047 11 E CA 0.223 56.440 56.400 -0.304 0.000 0.869 11 E CB 0.040 29.503 29.700 -0.396 0.000 0.836 11 E HN 0.772 nan 8.360 nan 0.000 0.520 12 Y N -0.567 119.661 120.300 -0.120 0.000 2.485 12 Y HA 0.291 4.843 4.550 0.003 0.000 0.345 12 Y C 0.150 176.001 175.900 -0.081 0.000 0.998 12 Y CA -1.022 57.018 58.100 -0.101 0.000 1.059 12 Y CB 1.055 39.518 38.460 0.005 0.000 1.234 12 Y HN -0.090 nan 8.280 nan 0.000 0.461 13 H N 0.322 119.539 119.070 0.244 0.000 2.607 13 H HA 0.194 4.752 4.556 0.003 0.000 0.367 13 H C -0.153 175.316 175.328 0.235 0.000 1.181 13 H CA -0.049 56.106 56.048 0.178 0.000 1.402 13 H CB 0.264 30.107 29.762 0.135 0.000 1.474 13 H HN 0.710 nan 8.280 nan 0.000 0.596 14 N N -0.572 118.305 118.700 0.295 0.000 2.735 14 N HA -0.195 4.546 4.740 0.003 0.000 0.248 14 N C -0.947 174.671 175.510 0.179 0.000 1.083 14 N CA 0.672 53.857 53.050 0.225 0.000 0.703 14 N CB -0.892 37.760 38.487 0.275 0.000 1.005 14 N HN 0.711 nan 8.380 nan 0.000 0.550 15 T N -2.379 112.219 114.554 0.073 0.000 2.930 15 T HA 0.671 5.023 4.350 0.003 0.000 0.290 15 T C -0.556 174.104 174.700 -0.068 0.000 1.052 15 T CA -0.872 61.185 62.100 -0.072 0.000 1.017 15 T CB 2.793 71.547 68.868 -0.190 0.000 1.137 15 T HN 0.287 nan 8.240 nan 0.000 0.511 16 Q N 0.508 120.241 119.800 -0.111 0.000 2.482 16 Q HA 0.555 4.897 4.340 0.003 0.000 0.286 16 Q C -1.712 174.193 176.000 -0.159 0.000 1.007 16 Q CA -1.219 54.507 55.803 -0.128 0.000 0.801 16 Q CB 1.574 30.223 28.738 -0.147 0.000 1.455 16 Q HN 0.564 nan 8.270 nan 0.000 0.398 17 I N 2.398 122.865 120.570 -0.173 0.000 2.353 17 I HA 0.309 4.480 4.170 0.003 0.000 0.293 17 I C -0.225 175.744 176.117 -0.247 0.000 0.992 17 I CA -0.378 60.829 61.300 -0.156 0.000 1.268 17 I CB 0.892 38.829 38.000 -0.105 0.000 1.387 17 I HN 0.629 nan 8.210 nan 0.000 0.478 18 H N 4.561 123.600 119.070 -0.052 0.000 2.488 18 H HA 0.306 4.863 4.556 0.003 0.000 0.322 18 H C -0.369 174.890 175.328 -0.114 0.000 1.078 18 H CA -0.298 55.723 56.048 -0.045 0.000 1.260 18 H CB 1.557 31.311 29.762 -0.013 0.000 1.425 18 H HN 0.393 nan 8.280 nan 0.000 0.471 19 T N 5.475 120.032 114.554 0.004 0.000 2.753 19 T HA 0.206 4.557 4.350 0.003 0.000 0.297 19 T C 1.529 176.182 174.700 -0.078 0.000 0.981 19 T CA -0.399 61.673 62.100 -0.047 0.000 0.956 19 T CB 0.536 69.383 68.868 -0.035 0.000 0.936 19 T HN 0.397 nan 8.240 nan 0.000 0.463 20 L N 2.274 123.401 121.223 -0.161 0.000 2.362 20 L HA 0.260 4.601 4.340 0.003 0.000 0.204 20 L C 0.922 177.720 176.870 -0.120 0.000 1.060 20 L CA -0.167 54.525 54.840 -0.247 0.000 0.827 20 L CB -0.153 41.516 42.059 -0.650 0.000 1.027 20 L HN 0.524 nan 8.230 nan 0.000 0.474 21 N N 1.949 120.605 118.700 -0.074 0.000 2.699 21 N HA -0.215 4.527 4.740 0.003 0.000 0.256 21 N C -0.742 174.785 175.510 0.029 0.000 0.993 21 N CA 1.098 54.140 53.050 -0.013 0.000 0.759 21 N CB -0.985 37.496 38.487 -0.009 0.000 0.906 21 N HN 0.410 nan 8.380 nan 0.000 0.541 22 D N -0.503 119.942 120.400 0.075 0.000 2.623 22 D HA 0.227 4.869 4.640 0.003 0.000 0.241 22 D C -0.645 175.836 176.300 0.300 0.000 1.241 22 D CA -0.684 53.421 54.000 0.176 0.000 0.788 22 D CB 1.130 42.060 40.800 0.216 0.000 1.413 22 D HN 0.205 nan 8.370 nan 0.000 0.429 23 K N 1.251 121.801 120.400 0.250 0.000 2.219 23 K HA 0.382 4.703 4.320 0.003 0.000 0.258 23 K C 0.121 176.882 176.600 0.269 0.000 1.008 23 K CA -0.455 55.966 56.287 0.224 0.000 0.928 23 K CB 0.686 33.249 32.500 0.104 0.000 0.983 23 K HN 0.379 nan 8.250 nan 0.000 0.484 24 I N 2.599 123.231 120.570 0.104 0.000 2.618 24 I HA -0.058 4.113 4.170 0.003 0.000 0.284 24 I C 0.885 177.068 176.117 0.109 0.000 1.146 24 I CA -0.146 61.065 61.300 -0.147 0.000 1.425 24 I CB 0.241 38.228 38.000 -0.020 0.000 1.383 24 I HN 0.691 nan 8.210 nan 0.000 0.562 25 F N 5.255 125.143 119.950 -0.103 0.000 2.219 25 F HA 0.001 4.530 4.527 0.003 0.000 0.294 25 F C 1.275 177.140 175.800 0.108 0.000 1.086 25 F CA 0.568 58.598 58.000 0.051 0.000 1.330 25 F CB 0.330 39.342 39.000 0.019 0.000 1.047 25 F HN 0.523 nan 8.300 nan 0.000 0.495 26 S N -1.352 114.356 115.700 0.013 0.000 2.546 26 S HA 0.425 4.896 4.470 0.003 0.000 0.274 26 S C -1.603 172.810 174.600 -0.311 0.000 1.121 26 S CA -0.577 57.493 58.200 -0.217 0.000 0.887 26 S CB 1.671 64.829 63.200 -0.070 0.000 1.094 26 S HN 0.215 nan 8.310 nan 0.000 0.474 27 Y N 1.298 121.178 120.300 -0.699 0.000 2.338 27 Y HA 0.637 5.188 4.550 0.002 0.000 0.333 27 Y C -0.909 174.792 175.900 -0.332 0.000 0.968 27 Y CA -0.128 57.658 58.100 -0.524 0.000 1.123 27 Y CB 2.082 40.105 38.460 -0.728 0.000 1.165 27 Y HN 0.876 nan 8.280 nan 0.000 0.452 28 T N 6.478 120.554 114.554 -0.797 0.000 2.861 28 T HA 0.407 4.759 4.350 0.003 0.000 0.287 28 T C -1.407 172.884 174.700 -0.680 0.000 1.003 28 T CA -0.825 60.947 62.100 -0.547 0.000 0.977 28 T CB 1.435 70.121 68.868 -0.302 0.000 0.996 28 T HN 0.716 nan 8.240 nan 0.000 0.448 29 E N 1.315 121.281 120.200 -0.390 0.000 2.331 29 E HA 0.638 4.989 4.350 0.003 0.000 0.275 29 E C -1.461 175.078 176.600 -0.102 0.000 0.895 29 E CA -0.765 55.493 56.400 -0.238 0.000 0.753 29 E CB 1.972 31.606 29.700 -0.110 0.000 1.216 29 E HN 0.474 nan 8.360 nan 0.000 0.434 30 S N 3.003 118.662 115.700 -0.069 0.000 2.526 30 S HA 0.407 4.879 4.470 0.003 0.000 0.293 30 S C -0.077 174.512 174.600 -0.018 0.000 1.092 30 S CA -0.776 57.400 58.200 -0.041 0.000 0.980 30 S CB 1.044 64.218 63.200 -0.044 0.000 1.048 30 S HN 0.610 nan 8.310 nan 0.000 0.483 31 L N 2.799 124.016 121.223 -0.010 0.000 2.808 31 L HA 0.728 5.070 4.340 0.003 0.000 0.246 31 L C 0.729 177.597 176.870 -0.004 0.000 1.153 31 L CA -0.244 54.594 54.840 -0.003 0.000 0.956 31 L CB -0.489 41.571 42.059 0.002 0.000 1.270 31 L HN 0.574 nan 8.230 nan 0.000 0.528 32 A N 0.873 123.688 122.820 -0.008 0.000 2.498 32 A HA 0.541 4.863 4.320 0.003 0.000 0.239 32 A C 0.984 178.566 177.584 -0.004 0.000 1.068 32 A CA 0.241 52.274 52.037 -0.007 0.000 0.766 32 A CB -0.366 18.627 19.000 -0.011 0.000 1.003 32 A HN 0.460 nan 8.150 nan 0.000 0.497 33 G N 1.061 109.860 108.800 -0.003 0.000 2.313 33 G HA2 0.393 4.355 3.960 0.003 0.000 0.250 33 G HA3 0.393 4.355 3.960 0.003 0.000 0.250 33 G C 0.544 175.444 174.900 -0.001 0.000 1.281 33 G CA 0.158 45.258 45.100 -0.001 0.000 0.917 33 G HN 0.941 nan 8.290 nan 0.000 0.501 34 K N 0.756 121.157 120.400 0.002 0.000 3.500 34 K HA -0.147 4.175 4.320 0.003 0.000 0.313 34 K C 0.615 177.217 176.600 0.003 0.000 1.338 34 K CA 1.030 57.319 56.287 0.003 0.000 0.963 34 K CB -0.858 31.643 32.500 0.001 0.000 1.267 34 K HN 0.576 nan 8.250 nan 0.000 0.448 35 R N 0.993 121.493 120.500 0.000 0.000 2.661 35 R HA 0.123 4.464 4.340 0.003 0.000 0.429 35 R C -0.756 175.541 176.300 -0.005 0.000 1.044 35 R CA -0.214 55.884 56.100 -0.003 0.000 1.065 35 R CB 0.475 30.769 30.300 -0.010 0.000 1.377 35 R HN 0.160 nan 8.270 nan 0.000 0.600 36 E N 2.418 122.620 120.200 0.002 0.000 1.814 36 E HA 0.178 4.530 4.350 0.003 0.000 0.264 36 E C 0.568 177.171 176.600 0.005 0.000 1.179 36 E CA 0.172 56.573 56.400 0.002 0.000 0.972 36 E CB 0.285 29.989 29.700 0.007 0.000 1.077 36 E HN 0.282 nan 8.360 nan 0.000 0.417 37 M N -0.605 118.990 119.600 -0.007 0.000 2.721 37 M HA 0.853 5.335 4.480 0.003 0.000 0.271 37 M C -1.564 174.709 176.300 -0.045 0.000 1.259 37 M CA -1.263 54.033 55.300 -0.007 0.000 0.835 37 M CB 1.831 34.431 32.600 -0.001 0.000 1.689 37 M HN 0.152 nan 8.290 nan 0.000 0.470 38 A N 1.442 124.233 122.820 -0.048 0.000 2.374 38 A HA 0.935 5.256 4.320 0.003 0.000 0.317 38 A C -1.287 176.225 177.584 -0.121 0.000 1.094 38 A CA -0.806 51.140 52.037 -0.152 0.000 0.765 38 A CB 1.377 20.312 19.000 -0.108 0.000 1.268 38 A HN 0.824 nan 8.150 nan 0.000 0.438 39 I N 2.473 122.911 120.570 -0.219 0.000 2.498 39 I HA 0.466 4.638 4.170 0.003 0.000 0.290 39 I C -0.537 175.481 176.117 -0.165 0.000 1.032 39 I CA -0.480 60.744 61.300 -0.127 0.000 1.073 39 I CB 1.860 39.791 38.000 -0.116 0.000 1.251 39 I HN 0.714 nan 8.210 nan 0.000 0.426 40 I N 2.308 122.864 120.570 -0.023 0.000 2.693 40 I HA 0.843 5.014 4.170 0.003 0.000 0.303 40 I C -0.235 175.888 176.117 0.010 0.000 1.025 40 I CA -0.390 60.894 61.300 -0.027 0.000 1.086 40 I CB 2.331 40.348 38.000 0.030 0.000 1.268 40 I HN 0.584 nan 8.210 nan 0.000 0.440 41 T N 0.325 114.841 114.554 -0.063 0.000 2.901 41 T HA 0.705 5.057 4.350 0.003 0.000 0.293 41 T C -0.902 173.702 174.700 -0.159 0.000 1.084 41 T CA -0.545 61.555 62.100 0.000 0.000 1.008 41 T CB 1.744 70.647 68.868 0.057 0.000 1.170 41 T HN 0.474 nan 8.240 nan 0.000 0.509 42 F N 0.317 120.368 119.950 0.168 0.000 2.575 42 F HA 0.641 5.170 4.527 0.003 0.000 0.330 42 F C 1.561 177.353 175.800 -0.013 0.000 1.056 42 F CA -1.336 56.763 58.000 0.165 0.000 0.964 42 F CB 1.832 40.924 39.000 0.154 0.000 1.258 42 F HN 0.633 nan 8.300 nan 0.000 0.484 43 K N 1.420 121.898 120.400 0.131 0.000 2.152 43 K HA -0.191 4.130 4.320 0.003 0.000 0.206 43 K C 1.502 178.007 176.600 -0.159 0.000 1.048 43 K CA 1.861 58.015 56.287 -0.222 0.000 0.933 43 K CB -0.357 32.120 32.500 -0.039 0.000 0.721 43 K HN 0.616 nan 8.250 nan 0.000 0.447 44 N N -0.594 118.105 118.700 -0.002 0.000 2.571 44 N HA -0.024 4.717 4.740 0.003 0.000 0.189 44 N C 1.094 176.579 175.510 -0.040 0.000 1.154 44 N CA 1.285 54.325 53.050 -0.016 0.000 0.907 44 N CB 0.040 38.541 38.487 0.023 0.000 0.977 44 N HN 0.351 nan 8.380 nan 0.000 0.449 45 G N -1.025 107.743 108.800 -0.054 0.000 2.234 45 G HA2 -0.203 3.758 3.960 0.003 0.000 0.235 45 G HA3 -0.203 3.758 3.960 0.003 0.000 0.235 45 G C 0.256 175.113 174.900 -0.072 0.000 0.997 45 G CA 0.233 45.287 45.100 -0.077 0.000 0.623 45 G HN 0.824 nan 8.290 nan 0.000 0.514 46 A N 0.555 123.359 122.820 -0.027 0.000 2.546 46 A HA 0.564 4.886 4.320 0.003 0.000 0.243 46 A C 0.587 178.028 177.584 -0.239 0.000 1.063 46 A CA 1.710 53.644 52.037 -0.171 0.000 0.757 46 A CB 0.187 19.162 19.000 -0.042 0.000 0.991 46 A HN 0.893 nan 8.150 nan 0.000 0.503 47 T N 2.352 116.508 114.554 -0.663 0.000 2.861 47 T HA 0.687 5.038 4.350 0.003 0.000 0.287 47 T C -1.015 173.139 174.700 -0.910 0.000 1.003 47 T CA 0.031 61.822 62.100 -0.515 0.000 0.977 47 T CB 0.610 69.301 68.868 -0.295 0.000 0.996 47 T HN 0.398 nan 8.240 nan 0.000 0.448 48 F N 1.446 121.418 119.950 0.036 0.000 2.613 48 F HA 0.527 5.055 4.527 0.002 0.000 0.310 48 F C -0.081 175.754 175.800 0.058 0.000 1.085 48 F CA -1.128 56.914 58.000 0.070 0.000 0.945 48 F CB 2.091 41.164 39.000 0.121 0.000 1.298 48 F HN 0.487 nan 8.300 nan 0.000 0.455 49 Q N 0.428 120.384 119.800 0.261 0.000 2.348 49 Q HA 0.818 5.160 4.340 0.003 0.000 0.271 49 Q C -1.833 174.279 176.000 0.188 0.000 1.067 49 Q CA -1.128 54.774 55.803 0.164 0.000 0.839 49 Q CB 2.489 31.295 28.738 0.113 0.000 1.354 49 Q HN 0.439 nan 8.270 nan 0.000 0.447 50 V N 2.381 122.373 119.914 0.130 0.000 2.368 50 V HA 0.152 4.274 4.120 0.003 0.000 0.266 50 V C 0.082 176.241 176.094 0.108 0.000 1.045 50 V CA -0.459 61.918 62.300 0.128 0.000 0.899 50 V CB 0.613 32.494 31.823 0.097 0.000 1.006 50 V HN 0.786 nan 8.190 nan 0.000 0.470 51 E N 2.653 122.940 120.200 0.145 0.000 2.418 51 E HA 0.142 4.493 4.350 0.003 0.000 0.261 51 E C -0.292 176.377 176.600 0.115 0.000 1.070 51 E CA -0.385 56.097 56.400 0.137 0.000 0.931 51 E CB 1.005 30.816 29.700 0.184 0.000 0.954 51 E HN 0.486 nan 8.360 nan 0.000 0.439 52 V N 4.518 124.488 119.914 0.092 0.000 2.617 52 V HA -0.018 4.104 4.120 0.003 0.000 0.304 52 V C -1.972 174.207 176.094 0.142 0.000 1.040 52 V CA -1.008 61.338 62.300 0.076 0.000 1.149 52 V CB -0.075 31.778 31.823 0.049 0.000 0.914 52 V HN 0.610 nan 8.190 nan 0.000 0.487 53 P HA 0.341 nan 4.420 nan 0.000 0.265 53 P C 0.230 177.657 177.300 0.212 0.000 1.193 53 P CA 0.545 63.734 63.100 0.148 0.000 0.765 53 P CB 0.666 32.376 31.700 0.017 0.000 0.823 54 G N 0.343 109.358 108.800 0.357 0.000 2.749 54 G HA2 0.363 4.325 3.960 0.003 0.000 0.300 54 G HA3 0.363 4.325 3.960 0.003 0.000 0.300 54 G C 0.618 175.531 174.900 0.021 0.000 1.352 54 G CA -0.187 44.966 45.100 0.088 0.000 0.789 54 G HN 0.326 nan 8.290 nan 0.000 0.509 55 S N -0.450 115.225 115.700 -0.042 0.000 2.507 55 S HA -0.133 4.338 4.470 0.003 0.000 0.235 55 S C 1.835 176.376 174.600 -0.098 0.000 0.988 55 S CA 1.623 59.796 58.200 -0.046 0.000 0.944 55 S CB -0.087 63.090 63.200 -0.039 0.000 0.762 55 S HN 0.705 nan 8.310 nan 0.000 0.526 56 Q N 1.104 120.771 119.800 -0.223 0.000 2.435 56 Q HA 0.009 4.351 4.340 0.003 0.000 0.207 56 Q C -0.358 175.468 176.000 -0.289 0.000 0.956 56 Q CA 0.762 56.383 55.803 -0.303 0.000 0.917 56 Q CB -0.692 27.776 28.738 -0.450 0.000 0.997 56 Q HN 0.766 nan 8.270 nan 0.000 0.497 57 H N 1.309 120.333 119.070 -0.076 0.000 2.473 57 H HA 0.437 4.995 4.556 0.003 0.000 0.327 57 H C 0.281 175.597 175.328 -0.020 0.000 1.105 57 H CA -0.850 55.165 56.048 -0.055 0.000 1.280 57 H CB 1.349 31.084 29.762 -0.045 0.000 1.450 57 H HN 0.245 nan 8.280 nan 0.000 0.492 58 I N -0.901 119.748 120.570 0.132 0.000 2.834 58 I HA 0.171 4.343 4.170 0.003 0.000 0.305 58 I C 0.953 177.113 176.117 0.072 0.000 1.008 58 I CA -0.556 60.794 61.300 0.083 0.000 1.273 58 I CB 1.078 39.122 38.000 0.074 0.000 1.432 58 I HN 0.564 nan 8.210 nan 0.000 0.557 59 D N 1.786 122.216 120.400 0.050 0.000 2.123 59 D HA -0.227 4.415 4.640 0.003 0.000 0.196 59 D C 2.096 178.413 176.300 0.029 0.000 0.992 59 D CA 2.247 56.269 54.000 0.035 0.000 0.833 59 D CB 0.129 40.945 40.800 0.028 0.000 0.954 59 D HN 0.769 nan 8.370 nan 0.000 0.455 60 S N -0.746 114.976 115.700 0.036 0.000 2.442 60 S HA -0.205 4.267 4.470 0.003 0.000 0.236 60 S C 1.855 176.472 174.600 0.028 0.000 1.007 60 S CA 0.775 58.995 58.200 0.033 0.000 0.965 60 S CB -0.475 62.751 63.200 0.043 0.000 0.773 60 S HN 0.406 nan 8.310 nan 0.000 0.504 61 Q N 0.550 120.369 119.800 0.031 0.000 2.378 61 Q HA 0.071 4.413 4.340 0.003 0.000 0.205 61 Q C 1.794 177.757 176.000 -0.061 0.000 0.954 61 Q CA 0.520 56.323 55.803 0.001 0.000 0.901 61 Q CB -0.026 28.722 28.738 0.017 0.000 0.981 61 Q HN 0.395 nan 8.270 nan 0.000 0.483 62 K N 1.425 121.796 120.400 -0.048 0.000 2.009 62 K HA -0.145 4.177 4.320 0.003 0.000 0.210 62 K C 1.784 178.357 176.600 -0.044 0.000 1.049 62 K CA 1.365 57.614 56.287 -0.063 0.000 0.929 62 K CB -0.240 32.244 32.500 -0.027 0.000 0.714 62 K HN 0.171 nan 8.250 nan 0.000 0.440 63 K N 0.462 120.850 120.400 -0.019 0.000 2.147 63 K HA -0.034 4.288 4.320 0.003 0.000 0.205 63 K C 2.147 178.741 176.600 -0.010 0.000 1.049 63 K CA 1.083 57.364 56.287 -0.010 0.000 0.936 63 K CB -0.105 32.395 32.500 -0.000 0.000 0.722 63 K HN 0.147 nan 8.250 nan 0.000 0.446 64 A N 1.263 124.076 122.820 -0.012 0.000 1.968 64 A HA -0.091 4.231 4.320 0.003 0.000 0.217 64 A C 2.037 179.614 177.584 -0.011 0.000 1.169 64 A CA 0.976 53.011 52.037 -0.004 0.000 0.638 64 A CB -0.431 18.574 19.000 0.008 0.000 0.812 64 A HN 0.149 nan 8.150 nan 0.000 0.446 65 I N -0.170 120.373 120.570 -0.045 0.000 2.208 65 I HA -0.233 3.938 4.170 0.003 0.000 0.245 65 I C 2.387 178.496 176.117 -0.012 0.000 1.097 65 I CA 1.283 62.553 61.300 -0.050 0.000 1.363 65 I CB -0.266 37.650 38.000 -0.140 0.000 1.051 65 I HN 0.280 nan 8.210 nan 0.000 0.413 66 E N 0.445 120.637 120.200 -0.013 0.000 2.106 66 E HA -0.230 4.122 4.350 0.003 0.000 0.192 66 E C 2.134 178.744 176.600 0.016 0.000 0.984 66 E CA 0.925 57.329 56.400 0.006 0.000 0.806 66 E CB -0.411 29.290 29.700 0.002 0.000 0.750 66 E HN 0.444 nan 8.360 nan 0.000 0.458 67 R N 0.239 120.746 120.500 0.011 0.000 2.081 67 R HA -0.131 4.211 4.340 0.003 0.000 0.235 67 R C 2.301 178.616 176.300 0.024 0.000 1.131 67 R CA 1.595 57.704 56.100 0.015 0.000 0.960 67 R CB -0.184 30.122 30.300 0.011 0.000 0.856 67 R HN 0.063 nan 8.270 nan 0.000 0.436 68 M N 1.255 120.872 119.600 0.030 0.000 2.117 68 M HA -0.129 4.353 4.480 0.003 0.000 0.262 68 M C 1.627 177.969 176.300 0.070 0.000 1.065 68 M CA 1.838 57.165 55.300 0.046 0.000 1.114 68 M CB -0.010 32.620 32.600 0.051 0.000 1.361 68 M HN 0.020 nan 8.290 nan 0.000 0.408 69 K N -0.156 120.290 120.400 0.077 0.000 2.057 69 K HA -0.162 4.159 4.320 0.003 0.000 0.207 69 K C 1.632 178.289 176.600 0.094 0.000 1.049 69 K CA 1.546 57.907 56.287 0.123 0.000 0.931 69 K CB -0.411 32.159 32.500 0.118 0.000 0.714 69 K HN 0.371 nan 8.250 nan 0.000 0.440 70 D N 0.239 120.667 120.400 0.047 0.000 2.104 70 D HA -0.136 4.506 4.640 0.003 0.000 0.194 70 D C 1.888 178.184 176.300 -0.007 0.000 0.994 70 D CA 1.418 55.425 54.000 0.011 0.000 0.830 70 D CB -0.490 40.315 40.800 0.007 0.000 0.959 70 D HN 0.132 nan 8.370 nan 0.000 0.452 71 T N 1.060 115.622 114.554 0.014 0.000 2.746 71 T HA -0.055 4.297 4.350 0.003 0.000 0.267 71 T C 2.200 176.908 174.700 0.014 0.000 1.039 71 T CA 0.534 62.641 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 0.120 nan 8.240 nan 0.000 0.444 72 L N 0.481 121.734 121.223 0.050 0.000 2.046 72 L HA -0.061 4.281 4.340 0.003 0.000 0.208 72 L C 2.850 179.671 176.870 -0.081 0.000 1.077 72 L CA 1.323 56.215 54.840 0.087 0.000 0.747 72 L CB -0.512 41.691 42.059 0.241 0.000 0.896 72 L HN 0.179 nan 8.230 nan 0.000 0.432 73 R N 0.480 120.803 120.500 -0.295 0.000 2.073 73 R HA -0.203 4.139 4.340 0.003 0.000 0.234 73 R C 2.306 178.449 176.300 -0.262 0.000 1.134 73 R CA 1.712 57.420 56.100 -0.654 0.000 0.952 73 R CB -0.253 29.722 30.300 -0.541 0.000 0.850 73 R HN 0.192 nan 8.270 nan 0.000 0.433 74 I N 0.997 121.484 120.570 -0.139 0.000 2.439 74 I HA -0.075 4.097 4.170 0.003 0.000 0.251 74 I C 2.062 178.143 176.117 -0.060 0.000 1.139 74 I CA 1.314 62.564 61.300 -0.084 0.000 1.438 74 I CB -0.185 37.781 38.000 -0.057 0.000 1.085 74 I HN 0.297 nan 8.210 nan 0.000 0.427 75 A N -0.215 122.586 122.820 -0.031 0.000 1.877 75 A HA -0.304 4.018 4.320 0.003 0.000 0.216 75 A C 2.379 179.956 177.584 -0.011 0.000 1.186 75 A CA 2.054 54.089 52.037 -0.003 0.000 0.620 75 A CB -1.371 17.654 19.000 0.041 0.000 0.822 75 A HN 0.600 nan 8.150 nan 0.000 0.443 76 Y N 0.534 120.772 120.300 -0.103 0.000 2.128 76 Y HA -0.177 4.374 4.550 0.002 0.000 0.284 76 Y C 1.925 177.765 175.900 -0.101 0.000 1.154 76 Y CA 2.019 60.057 58.100 -0.103 0.000 1.149 76 Y CB -0.370 38.007 38.460 -0.137 0.000 0.976 76 Y HN 0.204 nan 8.280 nan 0.000 0.505 77 L N -0.372 120.707 121.223 -0.241 0.000 2.201 77 L HA -0.141 4.200 4.340 0.003 0.000 0.212 77 L C 2.185 178.911 176.870 -0.240 0.000 1.105 77 L CA 1.735 56.410 54.840 -0.275 0.000 0.775 77 L CB -0.727 41.267 42.059 -0.108 0.000 0.913 77 L HN 0.412 nan 8.230 nan 0.000 0.440 78 T N -4.737 109.713 114.554 -0.174 0.000 3.086 78 T HA 0.084 4.436 4.350 0.003 0.000 0.250 78 T C 0.632 175.259 174.700 -0.121 0.000 1.074 78 T CA -0.199 61.827 62.100 -0.122 0.000 0.988 78 T CB 0.029 68.853 68.868 -0.074 0.000 0.988 78 T HN 0.369 nan 8.240 nan 0.000 0.530 79 E N 0.329 120.426 120.200 -0.170 0.000 2.637 79 E HA -0.174 4.177 4.350 0.003 0.000 0.265 79 E C 0.228 176.803 176.600 -0.041 0.000 1.073 79 E CA 0.106 56.432 56.400 -0.122 0.000 0.778 79 E CB -2.159 27.473 29.700 -0.112 0.000 1.362 79 E HN 0.834 nan 8.360 nan 0.000 0.413 80 A N 1.561 124.365 122.820 -0.026 0.000 2.488 80 A HA 0.190 4.512 4.320 0.003 0.000 0.249 80 A C 0.490 178.103 177.584 0.049 0.000 1.083 80 A CA 0.117 52.159 52.037 0.008 0.000 0.768 80 A CB 0.461 19.466 19.000 0.008 0.000 1.017 80 A HN 0.235 nan 8.150 nan 0.000 0.496 81 K N 2.779 123.209 120.400 0.051 0.000 2.416 81 K HA 0.302 4.623 4.320 0.003 0.000 0.283 81 K C -0.675 175.977 176.600 0.086 0.000 1.037 81 K CA -0.212 56.122 56.287 0.079 0.000 0.995 81 K CB 0.264 32.795 32.500 0.052 0.000 0.938 81 K HN 0.433 nan 8.250 nan 0.000 0.475 82 V N 5.216 125.214 119.914 0.141 0.000 2.461 82 V HA 0.009 4.130 4.120 0.003 0.000 0.275 82 V C 1.369 177.480 176.094 0.028 0.000 1.047 82 V CA -0.110 62.256 62.300 0.111 0.000 0.955 82 V CB 1.119 33.080 31.823 0.230 0.000 0.988 82 V HN 0.971 nan 8.190 nan 0.000 0.471 83 E N 4.555 124.755 120.200 -0.000 0.000 2.011 83 E HA 0.037 4.389 4.350 0.003 0.000 0.191 83 E C 0.341 176.903 176.600 -0.064 0.000 0.980 83 E CA 0.794 57.178 56.400 -0.027 0.000 0.814 83 E CB 0.390 30.079 29.700 -0.018 0.000 0.775 83 E HN 0.648 nan 8.360 nan 0.000 0.454 84 K N 0.037 120.397 120.400 -0.067 0.000 2.435 84 K HA 0.512 4.834 4.320 0.003 0.000 0.251 84 K C -1.156 175.376 176.600 -0.114 0.000 0.954 84 K CA -0.571 55.662 56.287 -0.090 0.000 0.820 84 K CB 2.311 34.770 32.500 -0.069 0.000 1.292 84 K HN 0.037 nan 8.250 nan 0.000 0.436 85 L N 1.247 122.379 121.223 -0.152 0.000 2.365 85 L HA 0.471 4.813 4.340 0.003 0.000 0.273 85 L C -0.768 176.024 176.870 -0.131 0.000 1.000 85 L CA -1.061 53.668 54.840 -0.186 0.000 0.819 85 L CB 1.944 43.765 42.059 -0.397 0.000 1.284 85 L HN 0.682 nan 8.230 nan 0.000 0.418 86 c N 5.012 123.521 118.600 -0.152 0.000 2.307 86 c HA 0.756 5.327 4.570 0.003 0.000 0.340 86 c C 0.146 174.099 174.090 -0.228 0.000 1.275 86 c CA -0.413 55.802 56.329 -0.190 0.000 1.811 86 c CB -0.020 42.344 42.510 -0.244 0.000 2.372 86 c HN 0.609 nan 8.230 nan 0.000 0.531 87 V N 4.600 124.418 119.914 -0.160 0.000 2.962 87 V HA 0.693 4.815 4.120 0.003 0.000 0.313 87 V C -0.786 175.206 176.094 -0.169 0.000 1.099 87 V CA -0.922 61.335 62.300 -0.072 0.000 0.971 87 V CB 1.662 33.656 31.823 0.284 0.000 1.028 87 V HN 0.921 nan 8.190 nan 0.000 0.430 88 W N 3.352 124.667 121.300 0.024 0.000 2.311 88 W HA 0.334 4.995 4.660 0.002 0.000 0.310 88 W C 0.477 176.914 176.519 -0.137 0.000 1.274 88 W CA -0.057 57.272 57.345 -0.027 0.000 1.215 88 W CB 1.305 30.765 29.460 -0.001 0.000 1.227 88 W HN 1.015 nan 8.180 nan 0.000 0.523 89 N N 1.138 119.808 118.700 -0.050 0.000 2.230 89 N HA -0.139 4.603 4.740 0.003 0.000 0.202 89 N C 0.355 175.791 175.510 -0.123 0.000 1.119 89 N CA 0.031 52.802 53.050 -0.466 0.000 0.851 89 N CB -0.472 37.756 38.487 -0.430 0.000 0.990 89 N HN 0.271 nan 8.380 nan 0.000 0.497 90 N N 0.359 119.082 118.700 0.038 0.000 2.276 90 N HA 0.042 4.784 4.740 0.003 0.000 0.212 90 N C -0.575 174.976 175.510 0.068 0.000 1.127 90 N CA 0.034 53.118 53.050 0.058 0.000 0.834 90 N CB 0.307 38.827 38.487 0.055 0.000 1.014 90 N HN -0.002 nan 8.380 nan 0.000 0.491 91 K N -0.199 120.269 120.400 0.114 0.000 2.477 91 K HA 0.472 4.794 4.320 0.003 0.000 0.255 91 K C -0.947 175.786 176.600 0.221 0.000 0.952 91 K CA -0.402 55.965 56.287 0.133 0.000 0.826 91 K CB 1.961 34.537 32.500 0.125 0.000 1.331 91 K HN -0.082 nan 8.250 nan 0.000 0.437 92 T N 2.676 117.319 114.554 0.148 0.000 2.879 92 T HA 0.421 4.772 4.350 0.003 0.000 0.290 92 T C -2.445 172.292 174.700 0.061 0.000 0.993 92 T CA -1.306 60.864 62.100 0.118 0.000 0.975 92 T CB 1.671 70.579 68.868 0.066 0.000 0.981 92 T HN 0.269 nan 8.240 nan 0.000 0.439 93 P HA 0.157 nan 4.420 nan 0.000 0.269 93 P C -0.171 177.245 177.300 0.192 0.000 1.217 93 P CA -0.360 62.746 63.100 0.011 0.000 0.783 93 P CB 0.288 31.962 31.700 -0.044 0.000 0.898 94 H N -0.351 118.765 119.070 0.076 0.000 3.038 94 H HA 0.249 4.806 4.556 0.002 0.000 0.338 94 H C 0.434 175.954 175.328 0.320 0.000 1.041 94 H CA -0.077 56.111 56.048 0.234 0.000 1.394 94 H CB -0.314 29.652 29.762 0.340 0.000 1.357 94 H HN 0.402 nan 8.280 nan 0.000 0.600 95 A N 4.834 127.923 122.820 0.448 0.000 2.274 95 A HA 0.380 4.701 4.320 0.003 0.000 0.309 95 A C 0.350 178.195 177.584 0.435 0.000 1.226 95 A CA -0.697 51.595 52.037 0.425 0.000 0.853 95 A CB 0.067 19.316 19.000 0.415 0.000 1.146 95 A HN 0.701 nan 8.150 nan 0.000 0.518 96 I N 2.580 123.343 120.570 0.321 0.000 2.533 96 I HA 0.150 4.322 4.170 0.003 0.000 0.284 96 I C 1.315 177.515 176.117 0.138 0.000 1.109 96 I CA 0.142 61.538 61.300 0.160 0.000 1.412 96 I CB 1.446 39.516 38.000 0.117 0.000 1.396 96 I HN 0.803 nan 8.210 nan 0.000 0.543 97 A N 5.503 128.207 122.820 -0.193 0.000 1.993 97 A HA 0.693 5.014 4.320 0.003 0.000 0.207 97 A C 0.818 178.254 177.584 -0.246 0.000 1.224 97 A CA 0.733 52.498 52.037 -0.453 0.000 0.749 97 A CB 0.278 18.466 19.000 -1.354 0.000 0.884 97 A HN 0.750 nan 8.150 nan 0.000 0.467 98 A N -1.109 121.589 122.820 -0.203 0.000 2.612 98 A HA 0.680 5.001 4.320 0.003 0.000 0.293 98 A C -1.331 176.196 177.584 -0.096 0.000 1.075 98 A CA -0.255 51.706 52.037 -0.125 0.000 0.680 98 A CB 0.686 19.603 19.000 -0.138 0.000 1.279 98 A HN 0.679 nan 8.150 nan 0.000 0.411 99 I N 0.953 121.489 120.570 -0.057 0.000 2.647 99 I HA 0.701 4.873 4.170 0.003 0.000 0.295 99 I C -0.314 175.785 176.117 -0.030 0.000 1.078 99 I CA -0.339 60.936 61.300 -0.042 0.000 1.048 99 I CB 2.277 40.273 38.000 -0.006 0.000 1.239 99 I HN 0.892 nan 8.210 nan 0.000 0.421 100 S N 7.158 122.841 115.700 -0.029 0.000 2.513 100 S HA 0.732 5.204 4.470 0.003 0.000 0.299 100 S C -0.854 173.744 174.600 -0.004 0.000 1.087 100 S CA -0.882 57.307 58.200 -0.018 0.000 1.012 100 S CB 1.835 65.019 63.200 -0.026 0.000 1.044 100 S HN 0.614 nan 8.310 nan 0.000 0.485 101 M N 2.407 122.009 119.600 0.004 0.000 2.321 101 M HA 0.768 5.250 4.480 0.003 0.000 0.315 101 M C -0.575 175.729 176.300 0.007 0.000 1.052 101 M CA -0.529 54.779 55.300 0.013 0.000 0.936 101 M CB 2.240 34.852 32.600 0.020 0.000 1.639 101 M HN 1.008 nan 8.290 nan 0.000 0.433 102 A N 3.068 125.893 122.820 0.008 0.000 2.589 102 A HA 0.630 4.952 4.320 0.003 0.000 0.296 102 A C -1.743 175.846 177.584 0.009 0.000 1.062 102 A CA -0.801 51.239 52.037 0.005 0.000 0.686 102 A CB 1.631 20.631 19.000 -0.000 0.000 1.282 102 A HN 0.912 nan 8.150 nan 0.000 0.404 103 N N 0.000 118.704 118.700 0.007 0.000 1.763 103 N HA 0.000 4.742 4.740 0.003 0.000 0.220 103 N CA 0.000 53.055 53.050 0.009 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