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 2fdq_1_B DATA FIRST_RESID 1 DATA SEQUENCE SQAEFDKAAE EVKNLKTKPA DDEMLFIYSH YKQATVGDIN TERPGMLDFK DATA SEQUENCE GKAKWDAWNQ LKGTSKEDAM KSYIDKVEEL KKKYGI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.644 174.600 0.073 0.000 1.055 1 S CA 0.000 58.230 58.200 0.050 0.000 1.107 1 S CB 0.000 63.244 63.200 0.073 0.000 0.593 2 Q N 2.691 122.509 119.800 0.030 0.000 2.133 2 Q HA -0.071 4.270 4.340 0.001 0.000 0.208 2 Q C 2.049 178.113 176.000 0.108 0.000 0.991 2 Q CA 2.820 58.643 55.803 0.033 0.000 0.867 2 Q CB -0.746 27.985 28.738 -0.012 0.000 0.911 2 Q HN 0.962 nan 8.270 nan 0.000 0.417 3 A N 0.438 123.304 122.820 0.077 0.000 1.849 3 A HA -0.294 4.027 4.320 0.001 0.000 0.217 3 A C 2.068 179.713 177.584 0.102 0.000 1.202 3 A CA 1.895 53.978 52.037 0.076 0.000 0.629 3 A CB -1.091 17.940 19.000 0.052 0.000 0.834 3 A HN 0.621 nan 8.150 nan 0.000 0.447 4 E N -1.694 118.569 120.200 0.104 0.000 2.171 4 E HA -0.227 4.123 4.350 0.001 0.000 0.197 4 E C 1.708 178.399 176.600 0.152 0.000 0.997 4 E CA 1.418 57.884 56.400 0.110 0.000 0.810 4 E CB -0.211 29.552 29.700 0.106 0.000 0.738 4 E HN 0.641 nan 8.360 nan 0.000 0.467 5 F N 1.668 121.638 119.950 0.033 0.000 2.074 5 F HA -0.159 4.368 4.527 0.001 0.000 0.293 5 F C 1.893 177.714 175.800 0.034 0.000 1.116 5 F CA 1.696 59.708 58.000 0.020 0.000 1.212 5 F CB -0.224 38.730 39.000 -0.076 0.000 0.998 5 F HN -0.048 nan 8.300 nan 0.000 0.471 6 D N 0.653 121.210 120.400 0.262 0.000 2.191 6 D HA -0.269 4.372 4.640 0.001 0.000 0.195 6 D C 2.127 178.452 176.300 0.042 0.000 1.003 6 D CA 1.550 55.642 54.000 0.153 0.000 0.867 6 D CB -0.449 40.435 40.800 0.141 0.000 0.926 6 D HN 0.368 nan 8.370 nan 0.000 0.450 7 K N 0.548 120.973 120.400 0.040 0.000 2.025 7 K HA -0.089 4.232 4.320 0.001 0.000 0.207 7 K C 2.095 178.697 176.600 0.004 0.000 1.049 7 K CA 1.221 57.523 56.287 0.024 0.000 0.933 7 K CB -0.079 32.442 32.500 0.034 0.000 0.714 7 K HN 0.023 nan 8.250 nan 0.000 0.438 8 A N 1.483 124.299 122.820 -0.006 0.000 1.873 8 A HA -0.209 4.111 4.320 0.001 0.000 0.218 8 A C 2.398 180.004 177.584 0.037 0.000 1.193 8 A CA 2.370 54.418 52.037 0.019 0.000 0.629 8 A CB -1.198 17.855 19.000 0.089 0.000 0.826 8 A HN 0.532 nan 8.150 nan 0.000 0.447 9 A N -1.247 121.572 122.820 -0.001 0.000 2.084 9 A HA -0.190 4.131 4.320 0.001 0.000 0.221 9 A C 1.964 179.540 177.584 -0.014 0.000 1.161 9 A CA 2.008 54.052 52.037 0.012 0.000 0.653 9 A CB -0.354 18.612 19.000 -0.056 0.000 0.802 9 A HN 0.539 nan 8.150 nan 0.000 0.457 10 E N -0.160 120.034 120.200 -0.010 0.000 2.038 10 E HA -0.071 4.280 4.350 0.001 0.000 0.190 10 E C 1.852 178.441 176.600 -0.018 0.000 0.967 10 E CA 0.930 57.323 56.400 -0.011 0.000 0.816 10 E CB -0.592 29.108 29.700 0.000 0.000 0.784 10 E HN 0.746 nan 8.360 nan 0.000 0.456 11 E N 0.755 120.947 120.200 -0.013 0.000 2.339 11 E HA -0.153 4.198 4.350 0.001 0.000 0.201 11 E C 1.896 178.478 176.600 -0.030 0.000 1.015 11 E CA 0.689 57.080 56.400 -0.017 0.000 0.841 11 E CB -0.017 29.676 29.700 -0.011 0.000 0.754 11 E HN -0.004 nan 8.360 nan 0.000 0.508 12 V N 0.604 120.492 119.914 -0.044 0.000 2.878 12 V HA -0.145 3.976 4.120 0.001 0.000 0.250 12 V C 1.668 177.724 176.094 -0.062 0.000 1.075 12 V CA 1.313 63.574 62.300 -0.066 0.000 1.096 12 V CB -0.011 31.750 31.823 -0.104 0.000 0.724 12 V HN 0.100 nan 8.190 nan 0.000 0.467 13 K N 0.820 121.188 120.400 -0.053 0.000 2.097 13 K HA -0.054 4.267 4.320 0.001 0.000 0.206 13 K C 0.960 177.533 176.600 -0.045 0.000 1.049 13 K CA 1.468 57.724 56.287 -0.052 0.000 0.933 13 K CB -0.207 32.267 32.500 -0.043 0.000 0.717 13 K HN 0.395 nan 8.250 nan 0.000 0.442 14 N N 1.442 120.122 118.700 -0.034 0.000 2.623 14 N HA 0.072 4.813 4.740 0.001 0.000 0.263 14 N C -0.642 174.853 175.510 -0.025 0.000 1.218 14 N CA 0.247 53.282 53.050 -0.026 0.000 0.949 14 N CB 0.018 38.495 38.487 -0.017 0.000 1.270 14 N HN 0.137 nan 8.380 nan 0.000 0.507 15 L N 0.645 121.844 121.223 -0.040 0.000 2.371 15 L HA 0.138 4.478 4.340 0.001 0.000 0.272 15 L C 1.669 178.516 176.870 -0.037 0.000 1.124 15 L CA -0.257 54.559 54.840 -0.040 0.000 0.816 15 L CB 1.315 43.319 42.059 -0.091 0.000 1.129 15 L HN 0.032 nan 8.230 nan 0.000 0.448 16 K N 0.644 121.042 120.400 -0.002 0.000 2.026 16 K HA -0.065 4.256 4.320 0.001 0.000 0.208 16 K C 0.574 177.162 176.600 -0.021 0.000 1.048 16 K CA 1.469 57.758 56.287 0.004 0.000 0.929 16 K CB 0.013 32.537 32.500 0.040 0.000 0.713 16 K HN 0.797 nan 8.250 nan 0.000 0.439 17 T N -1.933 112.591 114.554 -0.051 0.000 2.864 17 T HA 0.296 4.647 4.350 0.001 0.000 0.289 17 T C -0.778 173.751 174.700 -0.285 0.000 1.082 17 T CA -1.085 60.953 62.100 -0.102 0.000 1.009 17 T CB 2.122 70.989 68.868 -0.003 0.000 1.234 17 T HN -0.131 nan 8.240 nan 0.000 0.526 18 K N 2.462 122.720 120.400 -0.237 0.000 2.383 18 K HA 0.286 4.607 4.320 0.001 0.000 0.286 18 K C -2.128 174.194 176.600 -0.463 0.000 1.051 18 K CA -1.549 54.570 56.287 -0.280 0.000 0.974 18 K CB 0.219 32.633 32.500 -0.144 0.000 0.968 18 K HN 0.430 nan 8.250 nan 0.000 0.475 19 P HA 0.109 nan 4.420 nan 0.000 0.282 19 P C -0.800 176.416 177.300 -0.141 0.000 1.249 19 P CA -0.504 62.269 63.100 -0.545 0.000 0.806 19 P CB 1.264 32.708 31.700 -0.427 0.000 0.984 20 A N 2.175 125.006 122.820 0.018 0.000 2.644 20 A HA -0.162 4.159 4.320 0.001 0.000 0.230 20 A C 1.470 179.065 177.584 0.018 0.000 1.080 20 A CA 0.889 52.947 52.037 0.036 0.000 0.773 20 A CB -0.645 18.396 19.000 0.068 0.000 1.007 20 A HN 0.699 nan 8.150 nan 0.000 0.512 21 D N -0.050 120.365 120.400 0.025 0.000 2.117 21 D HA -0.169 4.472 4.640 0.001 0.000 0.197 21 D C 1.284 177.623 176.300 0.066 0.000 0.987 21 D CA 1.944 55.965 54.000 0.036 0.000 0.829 21 D CB -0.018 40.804 40.800 0.038 0.000 0.961 21 D HN 0.650 nan 8.370 nan 0.000 0.460 22 D N 1.010 121.452 120.400 0.069 0.000 2.157 22 D HA -0.248 4.393 4.640 0.001 0.000 0.197 22 D C 1.823 178.194 176.300 0.118 0.000 0.995 22 D CA 1.190 55.248 54.000 0.097 0.000 0.860 22 D CB -1.038 39.800 40.800 0.064 0.000 1.016 22 D HN 0.460 nan 8.370 nan 0.000 0.452 23 E N 0.468 120.706 120.200 0.063 0.000 2.132 23 E HA -0.285 4.066 4.350 0.001 0.000 0.218 23 E C 2.150 178.818 176.600 0.114 0.000 1.058 23 E CA 1.602 58.034 56.400 0.053 0.000 0.882 23 E CB -0.414 29.309 29.700 0.038 0.000 0.774 23 E HN 0.237 nan 8.360 nan 0.000 0.467 24 M N 1.322 120.964 119.600 0.071 0.000 2.073 24 M HA -0.208 4.273 4.480 0.001 0.000 0.258 24 M C 2.168 178.555 176.300 0.145 0.000 1.070 24 M CA 1.722 57.060 55.300 0.065 0.000 1.103 24 M CB -0.662 31.951 32.600 0.021 0.000 1.321 24 M HN 0.189 nan 8.290 nan 0.000 0.405 25 L N -0.634 120.691 121.223 0.170 0.000 1.943 25 L HA -0.266 4.075 4.340 0.001 0.000 0.215 25 L C 2.489 179.555 176.870 0.328 0.000 1.074 25 L CA 1.952 56.936 54.840 0.240 0.000 0.759 25 L CB -1.129 41.060 42.059 0.216 0.000 0.888 25 L HN 0.310 nan 8.230 nan 0.000 0.433 26 F N 0.682 120.721 119.950 0.148 0.000 2.063 26 F HA -0.398 4.130 4.527 0.002 0.000 0.296 26 F C 2.398 178.271 175.800 0.121 0.000 1.093 26 F CA 1.915 59.990 58.000 0.124 0.000 1.229 26 F CB -0.343 38.644 39.000 -0.021 0.000 0.971 26 F HN -0.015 nan 8.300 nan 0.000 0.491 27 I N -0.141 120.621 120.570 0.320 0.000 2.068 27 I HA -0.379 3.792 4.170 0.001 0.000 0.238 27 I C 2.400 178.656 176.117 0.233 0.000 1.046 27 I CA 2.405 63.797 61.300 0.154 0.000 1.306 27 I CB -1.752 36.297 38.000 0.082 0.000 1.023 27 I HN 0.403 nan 8.210 nan 0.000 0.399 28 Y N 2.401 122.782 120.300 0.135 0.000 2.053 28 Y HA -0.371 4.180 4.550 0.001 0.000 0.277 28 Y C 3.006 178.971 175.900 0.108 0.000 1.159 28 Y CA 2.772 60.950 58.100 0.131 0.000 1.125 28 Y CB -0.700 37.807 38.460 0.077 0.000 0.969 28 Y HN 0.366 nan 8.280 nan 0.000 0.492 29 S N -0.309 115.415 115.700 0.039 0.000 2.369 29 S HA -0.367 4.104 4.470 0.001 0.000 0.225 29 S C 1.758 176.229 174.600 -0.215 0.000 1.043 29 S CA 2.040 60.184 58.200 -0.092 0.000 1.074 29 S CB -1.300 62.001 63.200 0.167 0.000 0.962 29 S HN 0.710 nan 8.310 nan 0.000 0.433 30 H N -0.212 118.734 119.070 -0.207 0.000 2.387 30 H HA 0.043 4.600 4.556 0.001 0.000 0.299 30 H C 1.877 177.176 175.328 -0.049 0.000 1.090 30 H CA 1.512 57.486 56.048 -0.123 0.000 1.332 30 H CB -0.835 28.845 29.762 -0.136 0.000 1.386 30 H HN 0.628 nan 8.280 nan 0.000 0.516 31 Y N 1.974 122.311 120.300 0.061 0.000 2.089 31 Y HA -0.230 4.320 4.550 0.001 0.000 0.282 31 Y C 2.060 177.753 175.900 -0.345 0.000 1.139 31 Y CA 1.485 59.568 58.100 -0.029 0.000 1.123 31 Y CB -0.018 38.478 38.460 0.060 0.000 0.980 31 Y HN -0.102 nan 8.280 nan 0.000 0.493 32 K N 0.303 120.288 120.400 -0.692 0.000 2.044 32 K HA -0.287 4.033 4.320 0.001 0.000 0.210 32 K C 2.110 178.104 176.600 -1.010 0.000 1.049 32 K CA 1.976 57.545 56.287 -1.197 0.000 0.927 32 K CB -0.705 30.510 32.500 -2.142 0.000 0.713 32 K HN 0.467 nan 8.250 nan 0.000 0.443 33 Q N 0.454 119.833 119.800 -0.702 0.000 1.967 33 Q HA -0.043 4.298 4.340 0.001 0.000 0.202 33 Q C 1.829 177.682 176.000 -0.246 0.000 0.985 33 Q CA 2.039 57.773 55.803 -0.115 0.000 0.839 33 Q CB -0.426 28.304 28.738 -0.014 0.000 0.906 33 Q HN 0.312 nan 8.270 nan 0.000 0.423 34 A N -0.607 122.006 122.820 -0.346 0.000 2.234 34 A HA -0.154 4.167 4.320 0.001 0.000 0.216 34 A C 1.854 179.068 177.584 -0.615 0.000 1.167 34 A CA 1.953 53.705 52.037 -0.475 0.000 0.698 34 A CB -0.788 17.847 19.000 -0.610 0.000 0.779 34 A HN 0.695 nan 8.150 nan 0.000 0.475 35 T N -5.355 108.847 114.554 -0.587 0.000 3.182 35 T HA 0.093 4.444 4.350 0.001 0.000 0.244 35 T C 1.619 176.121 174.700 -0.329 0.000 0.981 35 T CA 0.880 62.657 62.100 -0.539 0.000 1.182 35 T CB -0.616 67.823 68.868 -0.714 0.000 1.043 35 T HN -0.027 nan 8.240 nan 0.000 0.424 36 V N 2.049 121.785 119.914 -0.296 0.000 2.229 36 V HA 0.432 4.553 4.120 0.001 0.000 0.243 36 V C 1.999 178.078 176.094 -0.025 0.000 1.042 36 V CA 1.859 64.097 62.300 -0.105 0.000 1.000 36 V CB -1.374 30.457 31.823 0.013 0.000 0.637 36 V HN 1.143 nan 8.190 nan 0.000 0.446 37 G N -0.787 108.039 108.800 0.043 0.000 2.255 37 G HA2 -0.070 3.891 3.960 0.001 0.000 0.216 37 G HA3 -0.070 3.891 3.960 0.001 0.000 0.216 37 G C -1.528 173.468 174.900 0.160 0.000 1.307 37 G CA -0.228 44.890 45.100 0.031 0.000 1.162 37 G HN 0.313 nan 8.290 nan 0.000 0.494 38 D N 0.102 120.505 120.400 0.004 0.000 2.390 38 D HA 0.384 5.024 4.640 0.001 0.000 0.236 38 D C 1.044 177.121 176.300 -0.372 0.000 1.189 38 D CA 0.130 54.031 54.000 -0.166 0.000 0.887 38 D CB 0.651 41.342 40.800 -0.182 0.000 1.198 38 D HN 0.606 nan 8.370 nan 0.000 0.444 39 I N 1.402 121.335 120.570 -1.062 0.000 2.813 39 I HA -0.084 4.086 4.170 0.001 0.000 0.287 39 I C 0.635 176.343 176.117 -0.681 0.000 1.196 39 I CA 0.175 60.421 61.300 -1.757 0.000 1.421 39 I CB 0.390 37.281 38.000 -1.848 0.000 1.365 39 I HN 0.408 nan 8.210 nan 0.000 0.591 40 N N 3.819 122.282 118.700 -0.395 0.000 2.390 40 N HA 0.093 4.834 4.740 0.001 0.000 0.259 40 N C -0.678 174.864 175.510 0.054 0.000 1.395 40 N CA -0.180 52.824 53.050 -0.077 0.000 0.852 40 N CB 0.274 38.777 38.487 0.026 0.000 1.371 40 N HN 0.627 nan 8.380 nan 0.000 0.491 41 T N -2.921 111.698 114.554 0.109 0.000 2.864 41 T HA 0.467 4.818 4.350 0.001 0.000 0.289 41 T C -0.658 174.328 174.700 0.476 0.000 1.082 41 T CA -0.670 61.596 62.100 0.276 0.000 1.009 41 T CB 2.209 71.281 68.868 0.340 0.000 1.234 41 T HN -0.090 nan 8.240 nan 0.000 0.526 42 E N 1.113 121.502 120.200 0.315 0.000 2.338 42 E HA 0.219 4.570 4.350 0.001 0.000 0.272 42 E C 0.022 176.584 176.600 -0.064 0.000 1.029 42 E CA -0.368 56.103 56.400 0.118 0.000 0.872 42 E CB 1.179 30.892 29.700 0.021 0.000 1.015 42 E HN 0.525 nan 8.360 nan 0.000 0.417 43 R N 3.217 123.240 120.500 -0.796 0.000 2.491 43 R HA 0.127 4.468 4.340 0.001 0.000 0.283 43 R C -2.009 173.988 176.300 -0.504 0.000 1.072 43 R CA -1.167 54.056 56.100 -1.462 0.000 1.048 43 R CB 0.089 29.348 30.300 -1.734 0.000 0.983 43 R HN 0.213 nan 8.270 nan 0.000 0.450 44 P HA -0.034 nan 4.420 nan 0.000 0.272 44 P C -0.551 176.632 177.300 -0.195 0.000 1.225 44 P CA 0.144 63.168 63.100 -0.128 0.000 0.800 44 P CB 0.493 32.160 31.700 -0.055 0.000 0.894 45 G N -1.195 107.504 108.800 -0.168 0.000 3.105 45 G HA2 0.600 4.560 3.960 0.001 0.000 0.277 45 G HA3 0.600 4.560 3.960 0.001 0.000 0.277 45 G C -0.412 174.356 174.900 -0.220 0.000 1.375 45 G CA -0.532 44.456 45.100 -0.187 0.000 0.962 45 G HN 0.425 nan 8.290 nan 0.000 0.541 46 M N -1.924 117.559 119.600 -0.195 0.000 7.319 46 M HA -0.226 4.255 4.480 0.001 0.000 0.304 46 M C 1.367 177.459 176.300 -0.348 0.000 0.480 46 M CA 1.837 57.025 55.300 -0.187 0.000 1.311 46 M CB -1.756 30.774 32.600 -0.117 0.000 0.421 46 M HN 0.463 nan 8.290 nan 0.000 0.665 47 L N -0.125 120.919 121.223 -0.299 0.000 2.906 47 L HA 0.209 4.550 4.340 0.001 0.000 0.255 47 L C 0.723 177.408 176.870 -0.309 0.000 1.166 47 L CA -0.170 54.437 54.840 -0.389 0.000 0.977 47 L CB 0.036 42.138 42.059 0.071 0.000 1.313 47 L HN 0.475 nan 8.230 nan 0.000 0.549 48 D N 0.621 120.858 120.400 -0.270 0.000 2.813 48 D HA -0.087 4.554 4.640 0.001 0.000 0.248 48 D C 1.408 177.658 176.300 -0.084 0.000 1.254 48 D CA 0.199 54.135 54.000 -0.107 0.000 0.921 48 D CB -0.175 40.578 40.800 -0.078 0.000 1.118 48 D HN 0.163 nan 8.370 nan 0.000 0.450 49 F N 0.670 120.630 119.950 0.018 0.000 2.184 49 F HA -0.207 4.321 4.527 0.001 0.000 0.301 49 F C 2.455 178.275 175.800 0.034 0.000 1.076 49 F CA 1.189 59.204 58.000 0.026 0.000 1.295 49 F CB -0.297 38.715 39.000 0.020 0.000 1.026 49 F HN 0.177 nan 8.300 nan 0.000 0.494 50 K N 0.318 120.828 120.400 0.183 0.000 2.097 50 K HA -0.094 4.227 4.320 0.001 0.000 0.206 50 K C 2.383 179.025 176.600 0.070 0.000 1.049 50 K CA 1.417 57.765 56.287 0.103 0.000 0.933 50 K CB -0.588 31.946 32.500 0.057 0.000 0.717 50 K HN 0.298 nan 8.250 nan 0.000 0.442 51 G N 0.879 109.718 108.800 0.065 0.000 2.408 51 G HA2 -0.151 3.810 3.960 0.001 0.000 0.215 51 G HA3 -0.151 3.810 3.960 0.001 0.000 0.215 51 G C 1.126 176.126 174.900 0.166 0.000 1.156 51 G CA 0.286 45.433 45.100 0.079 0.000 0.793 51 G HN 0.238 nan 8.290 nan 0.000 0.535 52 K N 0.871 121.349 120.400 0.130 0.000 2.032 52 K HA -0.032 4.289 4.320 0.001 0.000 0.209 52 K C 2.922 179.683 176.600 0.268 0.000 1.048 52 K CA 1.120 57.508 56.287 0.169 0.000 0.927 52 K CB -0.330 32.206 32.500 0.060 0.000 0.712 52 K HN 0.230 nan 8.250 nan 0.000 0.441 53 A N 2.170 125.119 122.820 0.215 0.000 1.903 53 A HA -0.271 4.050 4.320 0.001 0.000 0.219 53 A C 2.016 179.739 177.584 0.232 0.000 1.191 53 A CA 1.941 54.102 52.037 0.207 0.000 0.638 53 A CB -0.426 18.667 19.000 0.155 0.000 0.823 53 A HN 0.253 nan 8.150 nan 0.000 0.451 54 K N -2.190 118.332 120.400 0.202 0.000 2.001 54 K HA -0.184 4.137 4.320 0.001 0.000 0.208 54 K C 1.816 178.665 176.600 0.415 0.000 1.048 54 K CA 1.434 57.866 56.287 0.243 0.000 0.932 54 K CB -0.342 32.111 32.500 -0.079 0.000 0.715 54 K HN 0.660 nan 8.250 nan 0.000 0.437 55 W N 3.067 124.526 121.300 0.265 0.000 2.290 55 W HA -0.334 4.326 4.660 0.001 0.000 0.328 55 W C 1.595 178.239 176.519 0.208 0.000 1.272 55 W CA 2.089 59.592 57.345 0.263 0.000 1.262 55 W CB -0.209 29.341 29.460 0.150 0.000 1.151 55 W HN 0.149 nan 8.180 nan 0.000 0.473 56 D N -0.186 120.579 120.400 0.608 0.000 2.104 56 D HA -0.224 4.417 4.640 0.001 0.000 0.194 56 D C 2.217 178.641 176.300 0.206 0.000 0.994 56 D CA 2.052 56.319 54.000 0.446 0.000 0.830 56 D CB -1.098 39.912 40.800 0.350 0.000 0.959 56 D HN 0.296 nan 8.370 nan 0.000 0.452 57 A N 0.912 123.874 122.820 0.236 0.000 1.865 57 A HA -0.201 4.120 4.320 0.001 0.000 0.217 57 A C 2.118 179.810 177.584 0.180 0.000 1.191 57 A CA 1.674 53.843 52.037 0.220 0.000 0.623 57 A CB -1.341 17.830 19.000 0.286 0.000 0.826 57 A HN 0.410 nan 8.150 nan 0.000 0.444 58 W N 1.545 122.811 121.300 -0.057 0.000 2.392 58 W HA -0.156 4.505 4.660 0.001 0.000 0.279 58 W C 1.667 178.009 176.519 -0.295 0.000 1.225 58 W CA 1.304 58.521 57.345 -0.214 0.000 1.233 58 W CB -0.720 28.570 29.460 -0.284 0.000 1.122 58 W HN 0.488 nan 8.180 nan 0.000 0.561 59 N N -0.163 118.318 118.700 -0.366 0.000 2.188 59 N HA -0.210 4.531 4.740 0.001 0.000 0.184 59 N C 1.690 177.052 175.510 -0.247 0.000 1.018 59 N CA 1.714 54.434 53.050 -0.550 0.000 0.858 59 N CB -0.362 37.791 38.487 -0.557 0.000 0.989 59 N HN -0.002 nan 8.380 nan 0.000 0.426 60 Q N -0.059 119.690 119.800 -0.085 0.000 2.439 60 Q HA -0.007 4.334 4.340 0.001 0.000 0.211 60 Q C 1.486 177.453 176.000 -0.056 0.000 0.978 60 Q CA 0.603 56.393 55.803 -0.022 0.000 0.897 60 Q CB -0.108 28.664 28.738 0.056 0.000 0.956 60 Q HN 0.543 nan 8.270 nan 0.000 0.483 61 L N 0.125 121.282 121.223 -0.110 0.000 2.529 61 L HA 0.105 4.446 4.340 0.001 0.000 0.223 61 L C 1.022 177.802 176.870 -0.151 0.000 1.113 61 L CA -0.204 54.555 54.840 -0.136 0.000 0.861 61 L CB 0.001 41.957 42.059 -0.171 0.000 1.012 61 L HN 0.051 nan 8.230 nan 0.000 0.461 62 K N 1.337 121.607 120.400 -0.216 0.000 2.548 62 K HA -0.052 4.268 4.320 0.001 0.000 0.277 62 K C 1.005 177.527 176.600 -0.129 0.000 1.001 62 K CA 1.117 57.274 56.287 -0.217 0.000 1.102 62 K CB 0.061 32.419 32.500 -0.235 0.000 0.848 62 K HN 0.285 nan 8.250 nan 0.000 0.487 63 G N 2.510 111.243 108.800 -0.112 0.000 2.141 63 G HA2 -0.209 3.752 3.960 0.001 0.000 0.231 63 G HA3 -0.209 3.752 3.960 0.001 0.000 0.231 63 G C 0.033 174.895 174.900 -0.062 0.000 0.984 63 G CA 0.277 45.332 45.100 -0.076 0.000 0.660 63 G HN 0.692 nan 8.290 nan 0.000 0.525 64 T N 0.370 114.880 114.554 -0.073 0.000 2.923 64 T HA 0.709 5.059 4.350 0.001 0.000 0.281 64 T C 0.479 175.142 174.700 -0.061 0.000 0.995 64 T CA 0.285 62.348 62.100 -0.062 0.000 0.985 64 T CB 1.668 70.487 68.868 -0.083 0.000 1.114 64 T HN 1.167 nan 8.240 nan 0.000 0.548 65 S N 0.605 116.273 115.700 -0.053 0.000 2.473 65 S HA 0.381 4.852 4.470 0.001 0.000 0.307 65 S C 1.033 175.584 174.600 -0.082 0.000 1.094 65 S CA -0.950 57.213 58.200 -0.061 0.000 1.070 65 S CB 1.371 64.544 63.200 -0.045 0.000 1.019 65 S HN 0.528 nan 8.310 nan 0.000 0.480 66 K N 2.005 122.335 120.400 -0.115 0.000 2.108 66 K HA -0.233 4.088 4.320 0.001 0.000 0.219 66 K C 1.719 178.225 176.600 -0.157 0.000 1.054 66 K CA 2.226 58.405 56.287 -0.181 0.000 0.945 66 K CB -0.722 31.658 32.500 -0.200 0.000 0.728 66 K HN 0.750 nan 8.250 nan 0.000 0.462 67 E N 1.192 121.330 120.200 -0.104 0.000 2.019 67 E HA -0.202 4.148 4.350 0.001 0.000 0.208 67 E C 1.873 178.463 176.600 -0.016 0.000 1.030 67 E CA 1.332 57.695 56.400 -0.061 0.000 0.856 67 E CB -0.710 28.968 29.700 -0.037 0.000 0.781 67 E HN 0.331 nan 8.360 nan 0.000 0.471 68 D N 0.691 121.092 120.400 0.000 0.000 2.127 68 D HA -0.200 4.441 4.640 0.001 0.000 0.190 68 D C 1.879 178.228 176.300 0.082 0.000 1.000 68 D CA 1.923 55.950 54.000 0.044 0.000 0.839 68 D CB -0.492 40.329 40.800 0.035 0.000 0.955 68 D HN 0.209 nan 8.370 nan 0.000 0.446 69 A N 1.522 124.361 122.820 0.032 0.000 1.881 69 A HA -0.300 4.021 4.320 0.001 0.000 0.219 69 A C 2.380 180.074 177.584 0.184 0.000 1.215 69 A CA 2.751 54.828 52.037 0.066 0.000 0.648 69 A CB -0.925 18.027 19.000 -0.079 0.000 0.832 69 A HN 0.246 nan 8.150 nan 0.000 0.455 70 M N -1.140 118.493 119.600 0.054 0.000 2.089 70 M HA -0.254 4.227 4.480 0.001 0.000 0.257 70 M C 2.360 178.879 176.300 0.364 0.000 1.071 70 M CA 2.392 57.806 55.300 0.191 0.000 1.096 70 M CB -0.549 32.018 32.600 -0.054 0.000 1.330 70 M HN 0.544 nan 8.290 nan 0.000 0.403 71 K N 0.579 121.116 120.400 0.228 0.000 1.985 71 K HA -0.172 4.149 4.320 0.001 0.000 0.210 71 K C 2.190 178.949 176.600 0.264 0.000 1.047 71 K CA 2.128 58.544 56.287 0.216 0.000 0.932 71 K CB -0.155 32.431 32.500 0.144 0.000 0.716 71 K HN 0.412 nan 8.250 nan 0.000 0.439 72 S N 0.186 116.059 115.700 0.288 0.000 2.378 72 S HA -0.295 4.176 4.470 0.001 0.000 0.229 72 S C 1.887 176.708 174.600 0.368 0.000 1.052 72 S CA 1.603 60.010 58.200 0.346 0.000 1.084 72 S CB -1.159 62.316 63.200 0.458 0.000 0.950 72 S HN 0.473 nan 8.310 nan 0.000 0.440 73 Y N 2.539 122.989 120.300 0.250 0.000 2.043 73 Y HA -0.222 4.329 4.550 0.002 0.000 0.208 73 Y C 2.347 178.327 175.900 0.133 0.000 0.977 73 Y CA 1.913 60.133 58.100 0.201 0.000 0.958 73 Y CB -0.856 37.777 38.460 0.289 0.000 0.921 73 Y HN 0.195 nan 8.280 nan 0.000 0.542 74 I N 0.364 121.201 120.570 0.444 0.000 2.210 74 I HA -0.494 3.676 4.170 0.001 0.000 0.249 74 I C 2.102 178.281 176.117 0.104 0.000 1.047 74 I CA 1.778 63.205 61.300 0.212 0.000 1.323 74 I CB -0.673 37.456 38.000 0.214 0.000 1.017 74 I HN 0.478 nan 8.210 nan 0.000 0.427 75 D N 0.737 121.220 120.400 0.139 0.000 2.103 75 D HA -0.226 4.415 4.640 0.001 0.000 0.190 75 D C 2.075 178.391 176.300 0.027 0.000 0.997 75 D CA 1.542 55.593 54.000 0.085 0.000 0.833 75 D CB -0.204 40.664 40.800 0.113 0.000 0.961 75 D HN 0.145 nan 8.370 nan 0.000 0.447 76 K N 0.655 121.074 120.400 0.031 0.000 2.032 76 K HA -0.100 4.221 4.320 0.001 0.000 0.209 76 K C 2.035 178.578 176.600 -0.094 0.000 1.048 76 K CA 0.884 57.134 56.287 -0.062 0.000 0.927 76 K CB -0.756 31.750 32.500 0.011 0.000 0.712 76 K HN -0.001 nan 8.250 nan 0.000 0.441 77 V N 1.781 121.609 119.914 -0.144 0.000 2.222 77 V HA -0.329 3.792 4.120 0.001 0.000 0.252 77 V C 2.288 178.342 176.094 -0.066 0.000 1.060 77 V CA 2.359 64.570 62.300 -0.149 0.000 1.027 77 V CB -0.613 31.101 31.823 -0.182 0.000 0.644 77 V HN 0.431 nan 8.190 nan 0.000 0.448 78 E N -0.368 119.807 120.200 -0.042 0.000 2.136 78 E HA -0.319 4.032 4.350 0.001 0.000 0.202 78 E C 2.174 178.754 176.600 -0.034 0.000 1.019 78 E CA 2.010 58.395 56.400 -0.024 0.000 0.819 78 E CB -0.336 29.359 29.700 -0.009 0.000 0.739 78 E HN 0.784 nan 8.360 nan 0.000 0.458 79 E N 0.273 120.444 120.200 -0.049 0.000 2.031 79 E HA -0.157 4.194 4.350 0.001 0.000 0.193 79 E C 2.423 178.984 176.600 -0.065 0.000 0.994 79 E CA 0.797 57.156 56.400 -0.068 0.000 0.800 79 E CB -0.049 29.596 29.700 -0.093 0.000 0.752 79 E HN 0.162 nan 8.360 nan 0.000 0.447 80 L N 0.731 121.943 121.223 -0.018 0.000 1.970 80 L HA -0.245 4.095 4.340 0.001 0.000 0.212 80 L C 2.707 179.630 176.870 0.089 0.000 1.071 80 L CA 1.616 56.521 54.840 0.108 0.000 0.751 80 L CB -0.601 41.562 42.059 0.174 0.000 0.889 80 L HN 0.074 nan 8.230 nan 0.000 0.432 81 K N 0.269 120.697 120.400 0.048 0.000 2.117 81 K HA -0.294 4.027 4.320 0.001 0.000 0.215 81 K C 2.109 178.710 176.600 0.002 0.000 1.053 81 K CA 2.130 58.435 56.287 0.030 0.000 0.935 81 K CB -0.179 32.322 32.500 0.002 0.000 0.719 81 K HN 0.331 nan 8.250 nan 0.000 0.460 82 K N 0.513 120.891 120.400 -0.036 0.000 1.973 82 K HA -0.156 4.165 4.320 0.001 0.000 0.210 82 K C 2.124 178.655 176.600 -0.116 0.000 1.045 82 K CA 1.246 57.495 56.287 -0.063 0.000 0.937 82 K CB -0.199 32.258 32.500 -0.072 0.000 0.721 82 K HN 0.055 nan 8.250 nan 0.000 0.438 83 K N -0.002 120.274 120.400 -0.206 0.000 2.293 83 K HA -0.203 4.118 4.320 0.001 0.000 0.204 83 K C 0.728 176.938 176.600 -0.651 0.000 1.045 83 K CA 1.622 57.633 56.287 -0.460 0.000 0.933 83 K CB 0.094 32.216 32.500 -0.630 0.000 0.736 83 K HN 0.248 nan 8.250 nan 0.000 0.463 84 Y N -1.502 118.776 120.300 -0.037 0.000 2.476 84 Y HA 0.262 4.813 4.550 0.002 0.000 0.261 84 Y C 0.511 176.394 175.900 -0.028 0.000 1.077 84 Y CA 0.042 58.122 58.100 -0.032 0.000 1.240 84 Y CB 1.141 39.579 38.460 -0.036 0.000 1.317 84 Y HN 0.131 nan 8.280 nan 0.000 0.540 85 G N 1.716 110.566 108.800 0.082 0.000 2.870 85 G HA2 -0.234 3.727 3.960 0.001 0.000 0.685 85 G HA3 -0.234 3.727 3.960 0.001 0.000 0.685 85 G C -0.535 174.395 174.900 0.050 0.000 1.556 85 G CA -0.204 44.923 45.100 0.045 0.000 1.042 85 G HN 0.186 nan 8.290 nan 0.000 0.592 86 I N 0.000 120.585 120.570 0.025 0.000 2.984 86 I HA 0.000 4.171 4.170 0.001 0.000 0.288 86 I CA 0.000 61.309 61.300 0.015 0.000 1.566 86 I CB 0.000 38.004 38.000 0.007 0.000 1.214 86 I HN 0.000 nan 8.210 nan 0.000 0.494