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 3cyt_1_O DATA FIRST_RESID 1 DATA SEQUENCE GDVAKGKKTF VQKCAQCHTV ENGGKHKVGP NLWGLFGRKT GQAEGYSYTD DATA SEQUENCE ANKSKGIVWN NDTLMEYLEN PKKYIPGTKM IFAGIKKKGE RQDLVAYLKS DATA SEQUENCE ATS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.951 3.960 -0.016 0.000 0.244 1 G C 0.000 174.916 174.900 0.027 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 D N 2.645 123.064 120.400 0.032 0.000 2.428 2 D HA 0.252 4.882 4.640 -0.016 0.000 0.221 2 D C 1.707 178.035 176.300 0.047 0.000 1.123 2 D CA -0.417 53.602 54.000 0.031 0.000 0.869 2 D CB 2.117 42.930 40.800 0.022 0.000 1.032 2 D HN 0.107 nan 8.370 nan 0.000 0.506 3 V N 2.144 122.095 119.914 0.060 0.000 2.594 3 V HA -0.244 3.866 4.120 -0.016 0.000 0.253 3 V C 2.258 178.409 176.094 0.095 0.000 1.069 3 V CA 2.130 64.499 62.300 0.116 0.000 1.082 3 V CB -0.380 31.506 31.823 0.106 0.000 0.680 3 V HN 0.620 nan 8.190 nan 0.000 0.469 4 A N -0.385 122.461 122.820 0.043 0.000 1.929 4 A HA -0.124 4.186 4.320 -0.016 0.000 0.216 4 A C 2.312 179.880 177.584 -0.026 0.000 1.176 4 A CA 1.327 53.369 52.037 0.007 0.000 0.628 4 A CB -0.239 18.767 19.000 0.010 0.000 0.816 4 A HN 0.522 nan 8.150 nan 0.000 0.444 5 K N -0.703 119.691 120.400 -0.010 0.000 2.116 5 K HA -0.009 4.302 4.320 -0.016 0.000 0.203 5 K C 2.128 178.706 176.600 -0.037 0.000 1.052 5 K CA 0.817 57.092 56.287 -0.019 0.000 0.952 5 K CB -0.362 32.138 32.500 0.001 0.000 0.729 5 K HN 0.421 nan 8.250 nan 0.000 0.446 6 G N 2.323 111.112 108.800 -0.018 0.000 2.442 6 G HA2 -0.327 3.624 3.960 -0.016 0.000 0.219 6 G HA3 -0.327 3.624 3.960 -0.016 0.000 0.219 6 G C 1.492 176.243 174.900 -0.249 0.000 1.141 6 G CA 1.132 46.220 45.100 -0.020 0.000 0.763 6 G HN 0.248 nan 8.290 nan 0.000 0.554 7 K N 1.038 121.160 120.400 -0.462 0.000 2.097 7 K HA -0.105 4.206 4.320 -0.016 0.000 0.206 7 K C 2.383 178.778 176.600 -0.342 0.000 1.049 7 K CA 1.749 57.514 56.287 -0.870 0.000 0.933 7 K CB -0.203 31.982 32.500 -0.525 0.000 0.717 7 K HN 0.399 nan 8.250 nan 0.000 0.442 8 K N -0.387 119.910 120.400 -0.171 0.000 2.057 8 K HA -0.089 4.221 4.320 -0.016 0.000 0.206 8 K C 1.688 178.262 176.600 -0.044 0.000 1.050 8 K CA 1.861 58.102 56.287 -0.075 0.000 0.935 8 K CB -0.265 32.207 32.500 -0.048 0.000 0.715 8 K HN 0.015 nan 8.250 nan 0.000 0.439 9 T N 0.838 115.368 114.554 -0.040 0.000 2.708 9 T HA -0.150 4.190 4.350 -0.016 0.000 0.266 9 T C 1.352 176.046 174.700 -0.011 0.000 1.037 9 T CA 1.560 63.655 62.100 -0.007 0.000 1.146 9 T CB -0.423 68.457 68.868 0.020 0.000 0.865 9 T HN 0.335 nan 8.240 nan 0.000 0.435 10 F N 1.683 121.542 119.950 -0.151 0.000 2.095 10 F HA -0.150 4.369 4.527 -0.014 0.000 0.298 10 F C 2.254 178.008 175.800 -0.078 0.000 1.104 10 F CA 1.035 58.967 58.000 -0.113 0.000 1.232 10 F CB -0.435 38.468 39.000 -0.161 0.000 0.987 10 F HN -0.096 nan 8.300 nan 0.000 0.475 11 V N 0.275 120.228 119.914 0.066 0.000 2.515 11 V HA -0.307 3.803 4.120 -0.016 0.000 0.250 11 V C 2.268 178.323 176.094 -0.065 0.000 1.058 11 V CA 2.093 64.408 62.300 0.025 0.000 1.064 11 V CB -0.830 31.026 31.823 0.054 0.000 0.675 11 V HN 0.462 nan 8.190 nan 0.000 0.461 12 Q N 0.276 120.042 119.800 -0.057 0.000 1.990 12 Q HA -0.189 4.142 4.340 -0.016 0.000 0.200 12 Q C 2.206 178.165 176.000 -0.067 0.000 0.980 12 Q CA 1.864 57.642 55.803 -0.043 0.000 0.832 12 Q CB 0.002 28.729 28.738 -0.019 0.000 0.897 12 Q HN 0.542 nan 8.270 nan 0.000 0.427 13 K N -1.540 118.797 120.400 -0.105 0.000 2.334 13 K HA 0.124 4.434 4.320 -0.016 0.000 0.195 13 K C 1.658 178.052 176.600 -0.342 0.000 1.045 13 K CA 0.578 56.803 56.287 -0.102 0.000 1.004 13 K CB 0.703 33.217 32.500 0.024 0.000 0.837 13 K HN 0.289 nan 8.250 nan 0.000 0.510 14 C N -0.471 118.508 119.300 -0.535 0.000 3.095 14 C HA 0.298 4.748 4.460 -0.016 0.000 0.472 14 C C 2.497 177.112 174.990 -0.625 0.000 1.348 14 C CA -0.180 58.423 59.018 -0.691 0.000 2.206 14 C CB 0.147 27.230 27.740 -1.095 0.000 3.088 14 C HN 0.411 nan 8.230 nan 0.000 0.599 15 A N 2.132 124.529 122.820 -0.706 0.000 2.076 15 A HA -0.207 4.103 4.320 -0.016 0.000 0.220 15 A C 2.279 179.785 177.584 -0.130 0.000 1.160 15 A CA 1.773 53.606 52.037 -0.340 0.000 0.653 15 A CB -0.503 18.438 19.000 -0.097 0.000 0.801 15 A HN 0.802 nan 8.150 nan 0.000 0.455 16 Q N -1.078 118.629 119.800 -0.155 0.000 2.226 16 Q HA -0.150 4.181 4.340 -0.016 0.000 0.204 16 Q C 1.613 177.550 176.000 -0.106 0.000 0.975 16 Q CA 1.892 57.639 55.803 -0.094 0.000 0.866 16 Q CB -0.677 28.014 28.738 -0.079 0.000 0.915 16 Q HN 0.602 nan 8.270 nan 0.000 0.440 17 C N -0.153 119.039 119.300 -0.180 0.000 3.392 17 C HA 0.374 4.825 4.460 -0.016 0.000 0.301 17 C C 0.352 175.111 174.990 -0.386 0.000 1.354 17 C CA -0.437 58.409 59.018 -0.286 0.000 1.732 17 C CB -0.208 27.287 27.740 -0.409 0.000 2.269 17 C HN 0.446 nan 8.230 nan 0.000 0.673 18 H N 0.203 119.247 119.070 -0.043 0.000 2.895 18 H HA 0.492 5.038 4.556 -0.017 0.000 0.373 18 H C -0.339 175.109 175.328 0.199 0.000 1.174 18 H CA 0.303 56.391 56.048 0.067 0.000 1.144 18 H CB 2.072 31.891 29.762 0.095 0.000 1.793 18 H HN 0.234 nan 8.280 nan 0.000 0.551 19 T N -1.830 112.947 114.554 0.372 0.000 2.930 19 T HA 0.456 4.796 4.350 -0.016 0.000 0.290 19 T C 0.920 175.783 174.700 0.273 0.000 1.052 19 T CA -0.445 61.841 62.100 0.311 0.000 1.017 19 T CB 1.322 70.296 68.868 0.178 0.000 1.137 19 T HN 0.330 nan 8.240 nan 0.000 0.511 20 V N -2.558 117.452 119.914 0.160 0.000 3.612 20 V HA 0.311 4.421 4.120 -0.016 0.000 0.268 20 V C 0.760 176.973 176.094 0.199 0.000 1.365 20 V CA -0.152 62.207 62.300 0.098 0.000 1.044 20 V CB -0.480 31.261 31.823 -0.136 0.000 0.820 20 V HN 0.979 nan 8.190 nan 0.000 0.444 21 E N 1.674 121.935 120.200 0.102 0.000 2.349 21 E HA 0.128 4.468 4.350 -0.016 0.000 0.262 21 E C -0.385 176.077 176.600 -0.230 0.000 1.088 21 E CA -0.783 55.614 56.400 -0.005 0.000 0.899 21 E CB 0.516 30.176 29.700 -0.065 0.000 1.044 21 E HN 0.246 nan 8.360 nan 0.000 0.420 22 N N 0.327 118.522 118.700 -0.841 0.000 2.434 22 N HA 0.048 4.778 4.740 -0.016 0.000 0.268 22 N C 0.795 175.963 175.510 -0.570 0.000 1.256 22 N CA 1.538 53.796 53.050 -1.319 0.000 0.914 22 N CB 0.125 37.607 38.487 -1.675 0.000 1.088 22 N HN 0.780 nan 8.380 nan 0.000 0.478 23 G N 1.752 110.329 108.800 -0.372 0.000 2.259 23 G HA2 -0.191 3.760 3.960 -0.016 0.000 0.217 23 G HA3 -0.191 3.760 3.960 -0.016 0.000 0.217 23 G C 0.519 175.327 174.900 -0.154 0.000 1.001 23 G CA 0.032 45.000 45.100 -0.221 0.000 0.627 23 G HN 0.880 nan 8.290 nan 0.000 0.501 24 G N 0.553 109.276 108.800 -0.129 0.000 2.554 24 G HA2 0.429 4.380 3.960 -0.016 0.000 0.238 24 G HA3 0.429 4.380 3.960 -0.016 0.000 0.238 24 G C 0.155 175.007 174.900 -0.081 0.000 1.259 24 G CA 0.226 45.289 45.100 -0.061 0.000 0.843 24 G HN 0.446 nan 8.290 nan 0.000 0.582 25 K N 0.176 120.548 120.400 -0.046 0.000 2.154 25 K HA 0.146 4.457 4.320 -0.016 0.000 0.264 25 K C -0.284 176.321 176.600 0.008 0.000 1.008 25 K CA -0.586 55.658 56.287 -0.071 0.000 0.937 25 K CB 0.419 32.917 32.500 -0.004 0.000 1.002 25 K HN 0.520 nan 8.250 nan 0.000 0.469 26 H N 2.760 121.879 119.070 0.081 0.000 2.646 26 H HA 0.133 4.679 4.556 -0.016 0.000 0.325 26 H C 0.291 175.664 175.328 0.075 0.000 1.075 26 H CA 0.286 56.393 56.048 0.099 0.000 1.421 26 H CB 1.052 30.932 29.762 0.196 0.000 1.461 26 H HN 0.449 nan 8.280 nan 0.000 0.525 27 K N 1.449 121.949 120.400 0.166 0.000 3.169 27 K HA 0.195 4.506 4.320 -0.016 0.000 0.251 27 K C 1.708 178.343 176.600 0.058 0.000 0.992 27 K CA -0.571 55.762 56.287 0.076 0.000 1.643 27 K CB 0.199 32.713 32.500 0.022 0.000 2.979 27 K HN 0.115 nan 8.250 nan 0.000 0.905 28 V N 1.033 120.937 119.914 -0.016 0.000 2.392 28 V HA -0.146 3.964 4.120 -0.016 0.000 0.249 28 V C 1.148 177.232 176.094 -0.017 0.000 1.059 28 V CA 1.906 64.196 62.300 -0.017 0.000 1.051 28 V CB -0.551 31.232 31.823 -0.067 0.000 0.658 28 V HN 0.684 nan 8.190 nan 0.000 0.455 29 G N -0.637 108.020 108.800 -0.239 0.000 2.597 29 G HA2 0.601 4.552 3.960 -0.016 0.000 0.317 29 G HA3 0.601 4.552 3.960 -0.016 0.000 0.317 29 G C -2.981 171.652 174.900 -0.446 0.000 1.230 29 G CA -1.375 43.451 45.100 -0.456 0.000 0.996 29 G HN 0.118 nan 8.290 nan 0.000 0.490 30 P HA 0.033 nan 4.420 nan 0.000 0.272 30 P C -0.217 177.189 177.300 0.178 0.000 1.230 30 P CA -0.495 62.233 63.100 -0.620 0.000 0.788 30 P CB 0.838 32.055 31.700 -0.805 0.000 0.949 31 N N 1.644 120.639 118.700 0.492 0.000 2.479 31 N HA 0.025 4.755 4.740 -0.016 0.000 0.257 31 N C 0.183 175.845 175.510 0.254 0.000 1.232 31 N CA -0.089 53.162 53.050 0.335 0.000 0.920 31 N CB 0.312 38.954 38.487 0.258 0.000 1.105 31 N HN 0.325 nan 8.380 nan 0.000 0.444 32 L N 1.974 123.314 121.223 0.195 0.000 2.857 32 L HA 0.238 4.569 4.340 -0.016 0.000 0.249 32 L C 0.499 177.451 176.870 0.136 0.000 1.172 32 L CA -0.627 54.269 54.840 0.094 0.000 0.980 32 L CB 0.074 42.110 42.059 -0.038 0.000 1.299 32 L HN 0.526 nan 8.230 nan 0.000 0.535 33 W N 1.833 123.151 121.300 0.031 0.000 2.322 33 W HA 0.243 4.893 4.660 -0.016 0.000 0.328 33 W C 0.849 177.398 176.519 0.050 0.000 1.395 33 W CA 1.486 58.843 57.345 0.020 0.000 1.267 33 W CB 0.795 30.264 29.460 0.016 0.000 1.259 33 W HN 0.328 nan 8.180 nan 0.000 0.560 34 G N 3.973 112.484 108.800 -0.482 0.000 2.218 34 G HA2 -0.345 3.605 3.960 -0.016 0.000 0.216 34 G HA3 -0.345 3.605 3.960 -0.016 0.000 0.216 34 G C 0.507 175.357 174.900 -0.082 0.000 0.994 34 G CA 0.196 45.133 45.100 -0.271 0.000 0.637 34 G HN 0.647 nan 8.290 nan 0.000 0.505 35 L N 0.691 121.884 121.223 -0.049 0.000 2.131 35 L HA 0.442 4.773 4.340 -0.016 0.000 0.210 35 L C 1.266 178.127 176.870 -0.016 0.000 1.092 35 L CA 1.050 55.873 54.840 -0.028 0.000 0.759 35 L CB -0.339 41.625 42.059 -0.158 0.000 0.903 35 L HN 0.210 nan 8.230 nan 0.000 0.435 36 F N 0.339 120.236 119.950 -0.089 0.000 2.529 36 F HA 0.393 4.910 4.527 -0.016 0.000 0.365 36 F C 1.688 177.483 175.800 -0.008 0.000 1.102 36 F CA 0.901 58.884 58.000 -0.029 0.000 1.271 36 F CB 0.564 39.514 39.000 -0.084 0.000 1.120 36 F HN 0.199 nan 8.300 nan 0.000 0.579 37 G N 2.291 111.185 108.800 0.158 0.000 2.225 37 G HA2 -0.304 3.647 3.960 -0.016 0.000 0.254 37 G HA3 -0.304 3.647 3.960 -0.016 0.000 0.254 37 G C 0.176 175.104 174.900 0.048 0.000 0.988 37 G CA 0.043 45.199 45.100 0.093 0.000 0.625 37 G HN 0.782 nan 8.290 nan 0.000 0.527 38 R N 0.559 121.094 120.500 0.059 0.000 2.459 38 R HA 0.733 5.064 4.340 -0.016 0.000 0.281 38 R C 0.212 176.493 176.300 -0.032 0.000 1.050 38 R CA -0.642 55.479 56.100 0.035 0.000 1.055 38 R CB 1.260 31.593 30.300 0.055 0.000 1.045 38 R HN 0.172 nan 8.270 nan 0.000 0.495 39 K N 1.180 121.524 120.400 -0.093 0.000 2.219 39 K HA 0.044 4.355 4.320 -0.016 0.000 0.258 39 K C 0.109 176.544 176.600 -0.275 0.000 1.008 39 K CA 0.069 56.224 56.287 -0.219 0.000 0.928 39 K CB 0.834 33.230 32.500 -0.173 0.000 0.983 39 K HN 0.812 nan 8.250 nan 0.000 0.484 40 T N -1.385 112.875 114.554 -0.490 0.000 2.903 40 T HA 0.211 4.552 4.350 -0.016 0.000 0.314 40 T C 1.012 175.507 174.700 -0.343 0.000 1.078 40 T CA 0.076 61.924 62.100 -0.420 0.000 1.114 40 T CB 0.685 69.232 68.868 -0.534 0.000 0.987 40 T HN 0.829 nan 8.240 nan 0.000 0.548 41 G N 1.693 110.188 108.800 -0.509 0.000 2.147 41 G HA2 -0.198 3.752 3.960 -0.016 0.000 0.244 41 G HA3 -0.198 3.752 3.960 -0.016 0.000 0.244 41 G C 0.522 174.971 174.900 -0.752 0.000 1.005 41 G CA 0.283 44.683 45.100 -1.166 0.000 0.713 41 G HN 0.719 nan 8.290 nan 0.000 0.515 42 Q N -0.934 118.683 119.800 -0.305 0.000 2.217 42 Q HA 0.504 4.834 4.340 -0.016 0.000 0.217 42 Q C 1.254 177.375 176.000 0.202 0.000 0.844 42 Q CA 0.671 56.476 55.803 0.003 0.000 0.957 42 Q CB 0.909 29.645 28.738 -0.003 0.000 1.127 42 Q HN 1.031 nan 8.270 nan 0.000 0.503 43 A N 1.385 124.436 122.820 0.386 0.000 2.409 43 A HA 0.134 4.444 4.320 -0.016 0.000 0.262 43 A C 0.353 178.173 177.584 0.393 0.000 1.113 43 A CA -0.187 52.080 52.037 0.384 0.000 0.790 43 A CB 0.361 19.604 19.000 0.405 0.000 1.046 43 A HN 0.000 nan 8.150 nan 0.000 0.496 44 E N 0.824 121.221 120.200 0.327 0.000 2.417 44 E HA 0.286 4.626 4.350 -0.016 0.000 0.261 44 E C 1.257 178.078 176.600 0.369 0.000 1.000 44 E CA 1.558 58.126 56.400 0.280 0.000 0.919 44 E CB 0.609 30.433 29.700 0.206 0.000 0.955 44 E HN 1.294 nan 8.360 nan 0.000 0.455 45 G N 3.826 112.793 108.800 0.279 0.000 2.213 45 G HA2 -0.317 3.633 3.960 -0.016 0.000 0.236 45 G HA3 -0.317 3.633 3.960 -0.016 0.000 0.236 45 G C -0.110 174.924 174.900 0.223 0.000 0.991 45 G CA 0.262 45.529 45.100 0.278 0.000 0.629 45 G HN 0.557 nan 8.290 nan 0.000 0.517 46 Y N 2.196 122.459 120.300 -0.063 0.000 2.299 46 Y HA 0.628 5.169 4.550 -0.016 0.000 0.326 46 Y C 0.431 176.153 175.900 -0.296 0.000 1.164 46 Y CA -0.253 57.566 58.100 -0.469 0.000 1.234 46 Y CB 1.581 39.451 38.460 -0.984 0.000 1.219 46 Y HN 0.048 nan 8.280 nan 0.000 0.497 47 S N 6.090 121.179 115.700 -1.018 0.000 2.473 47 S HA 0.265 4.725 4.470 -0.016 0.000 0.312 47 S C -1.043 173.149 174.600 -0.680 0.000 1.087 47 S CA -0.355 57.471 58.200 -0.624 0.000 1.077 47 S CB -0.664 62.283 63.200 -0.421 0.000 1.065 47 S HN 0.513 nan 8.310 nan 0.000 0.510 48 Y N 1.694 121.942 120.300 -0.087 0.000 2.295 48 Y HA 0.277 4.817 4.550 -0.017 0.000 0.331 48 Y C 1.750 177.678 175.900 0.046 0.000 1.311 48 Y CA -0.687 57.486 58.100 0.122 0.000 1.430 48 Y CB 0.327 38.900 38.460 0.189 0.000 1.339 48 Y HN 0.471 nan 8.280 nan 0.000 0.552 49 T N -2.668 112.049 114.554 0.272 0.000 2.860 49 T HA 0.041 4.382 4.350 -0.016 0.000 0.299 49 T C 0.462 175.250 174.700 0.146 0.000 1.045 49 T CA -0.532 61.666 62.100 0.163 0.000 1.071 49 T CB 0.570 69.529 68.868 0.153 0.000 0.985 49 T HN 0.574 nan 8.240 nan 0.000 0.537 50 D N 0.779 121.231 120.400 0.087 0.000 2.309 50 D HA 0.066 4.696 4.640 -0.016 0.000 0.212 50 D C 2.101 178.422 176.300 0.036 0.000 0.968 50 D CA 1.211 55.243 54.000 0.053 0.000 0.882 50 D CB -0.339 40.480 40.800 0.033 0.000 0.918 50 D HN 0.724 nan 8.370 nan 0.000 0.503 51 A N 0.150 123.003 122.820 0.055 0.000 1.874 51 A HA -0.135 4.176 4.320 -0.016 0.000 0.214 51 A C 2.006 179.602 177.584 0.019 0.000 1.189 51 A CA 1.275 53.333 52.037 0.034 0.000 0.615 51 A CB -0.620 18.415 19.000 0.059 0.000 0.830 51 A HN 0.241 nan 8.150 nan 0.000 0.443 52 N N -0.967 117.779 118.700 0.078 0.000 2.331 52 N HA -0.083 4.648 4.740 -0.016 0.000 0.180 52 N C 1.759 177.200 175.510 -0.114 0.000 1.019 52 N CA 0.835 53.913 53.050 0.046 0.000 0.881 52 N CB -0.077 38.543 38.487 0.223 0.000 0.972 52 N HN 0.422 nan 8.380 nan 0.000 0.435 53 K N -0.150 120.207 120.400 -0.072 0.000 2.057 53 K HA -0.041 4.270 4.320 -0.016 0.000 0.206 53 K C 1.722 178.244 176.600 -0.131 0.000 1.050 53 K CA 1.491 57.695 56.287 -0.138 0.000 0.935 53 K CB 0.056 32.532 32.500 -0.040 0.000 0.715 53 K HN 0.234 nan 8.250 nan 0.000 0.439 54 S N 0.341 115.986 115.700 -0.093 0.000 2.575 54 S HA 0.037 4.497 4.470 -0.016 0.000 0.215 54 S C 1.531 176.049 174.600 -0.135 0.000 0.966 54 S CA 0.193 58.334 58.200 -0.099 0.000 0.911 54 S CB 0.358 63.520 63.200 -0.063 0.000 0.780 54 S HN 0.085 nan 8.310 nan 0.000 0.514 55 K N 2.427 122.721 120.400 -0.176 0.000 2.044 55 K HA -0.014 4.296 4.320 -0.016 0.000 0.210 55 K C 1.557 178.001 176.600 -0.260 0.000 1.049 55 K CA 1.795 57.936 56.287 -0.244 0.000 0.927 55 K CB -1.112 31.192 32.500 -0.326 0.000 0.713 55 K HN 0.674 nan 8.250 nan 0.000 0.443 56 G N -0.397 108.242 108.800 -0.269 0.000 2.159 56 G HA2 -0.254 3.697 3.960 -0.016 0.000 0.256 56 G HA3 -0.254 3.697 3.960 -0.016 0.000 0.256 56 G C 0.117 174.868 174.900 -0.249 0.000 0.977 56 G CA 0.412 45.377 45.100 -0.225 0.000 0.652 56 G HN 0.508 nan 8.290 nan 0.000 0.531 57 I N -1.764 118.595 120.570 -0.351 0.000 2.793 57 I HA 0.831 4.991 4.170 -0.016 0.000 0.313 57 I C 0.497 176.368 176.117 -0.409 0.000 0.998 57 I CA -1.762 59.344 61.300 -0.323 0.000 1.140 57 I CB 1.502 39.313 38.000 -0.315 0.000 1.327 57 I HN -0.062 nan 8.210 nan 0.000 0.491 58 V N 2.658 122.406 119.914 -0.277 0.000 2.481 58 V HA 0.202 4.313 4.120 -0.016 0.000 0.286 58 V C -0.668 175.308 176.094 -0.196 0.000 1.042 58 V CA -0.377 61.776 62.300 -0.245 0.000 0.928 58 V CB 0.978 32.740 31.823 -0.102 0.000 0.986 58 V HN 0.712 nan 8.190 nan 0.000 0.462 59 W N 5.727 126.943 121.300 -0.141 0.000 2.565 59 W HA 0.318 4.967 4.660 -0.017 0.000 0.325 59 W C 0.494 176.867 176.519 -0.243 0.000 1.408 59 W CA -0.139 57.062 57.345 -0.240 0.000 1.350 59 W CB 0.172 29.409 29.460 -0.373 0.000 1.426 59 W HN 0.831 nan 8.180 nan 0.000 0.538 60 N N 0.499 119.274 118.700 0.126 0.000 3.157 60 N HA 0.302 5.033 4.740 -0.016 0.000 0.291 60 N C 0.105 175.702 175.510 0.145 0.000 1.515 60 N CA -0.926 52.210 53.050 0.143 0.000 0.807 60 N CB 0.363 38.938 38.487 0.146 0.000 1.672 60 N HN 0.175 nan 8.380 nan 0.000 0.592 61 N N -0.310 118.551 118.700 0.269 0.000 2.049 61 N HA -0.238 4.493 4.740 -0.016 0.000 0.198 61 N C 0.713 176.293 175.510 0.117 0.000 1.030 61 N CA 1.937 55.109 53.050 0.203 0.000 0.870 61 N CB -0.258 38.325 38.487 0.160 0.000 1.045 61 N HN 0.648 nan 8.380 nan 0.000 0.434 62 D N -0.655 119.805 120.400 0.101 0.000 2.117 62 D HA -0.098 4.533 4.640 -0.016 0.000 0.198 62 D C 1.715 178.055 176.300 0.067 0.000 0.982 62 D CA 1.690 55.733 54.000 0.072 0.000 0.828 62 D CB -0.106 40.731 40.800 0.063 0.000 0.967 62 D HN 0.444 nan 8.370 nan 0.000 0.464 63 T N -1.160 113.460 114.554 0.109 0.000 2.942 63 T HA 0.004 4.345 4.350 -0.016 0.000 0.265 63 T C 2.459 177.269 174.700 0.183 0.000 1.062 63 T CA 0.223 62.403 62.100 0.132 0.000 1.139 63 T CB -0.437 68.551 68.868 0.200 0.000 0.883 63 T HN 0.091 nan 8.240 nan 0.000 0.468 64 L N -0.203 121.123 121.223 0.171 0.000 2.093 64 L HA 0.011 4.342 4.340 -0.016 0.000 0.208 64 L C 2.950 179.836 176.870 0.027 0.000 1.085 64 L CA 0.971 55.813 54.840 0.004 0.000 0.755 64 L CB -0.458 41.501 42.059 -0.166 0.000 0.904 64 L HN 0.232 nan 8.230 nan 0.000 0.435 65 M N -0.767 118.851 119.600 0.029 0.000 2.159 65 M HA -0.256 4.214 4.480 -0.016 0.000 0.263 65 M C 2.123 178.411 176.300 -0.019 0.000 1.063 65 M CA 1.675 56.986 55.300 0.017 0.000 1.110 65 M CB -0.851 31.767 32.600 0.029 0.000 1.374 65 M HN 0.312 nan 8.290 nan 0.000 0.411 66 E N -0.764 119.395 120.200 -0.069 0.000 2.072 66 E HA -0.217 4.124 4.350 -0.016 0.000 0.190 66 E C 2.003 178.469 176.600 -0.223 0.000 0.982 66 E CA 0.848 57.153 56.400 -0.158 0.000 0.803 66 E CB -0.135 29.425 29.700 -0.233 0.000 0.755 66 E HN 0.500 nan 8.360 nan 0.000 0.453 67 Y N 0.838 120.869 120.300 -0.449 0.000 2.242 67 Y HA -0.118 4.426 4.550 -0.010 0.000 0.291 67 Y C 1.798 177.678 175.900 -0.034 0.000 1.137 67 Y CA 1.279 59.228 58.100 -0.252 0.000 1.181 67 Y CB 0.027 38.477 38.460 -0.016 0.000 0.989 67 Y HN 0.018 nan 8.280 nan 0.000 0.527 68 L N 0.382 121.555 121.223 -0.083 0.000 2.376 68 L HA -0.123 4.207 4.340 -0.016 0.000 0.219 68 L C 2.374 179.192 176.870 -0.087 0.000 1.133 68 L CA 1.347 56.111 54.840 -0.126 0.000 0.816 68 L CB -0.398 41.665 42.059 0.006 0.000 0.933 68 L HN 0.354 nan 8.230 nan 0.000 0.449 69 E N 0.297 120.452 120.200 -0.075 0.000 2.208 69 E HA -0.153 4.187 4.350 -0.016 0.000 0.193 69 E C 0.431 176.988 176.600 -0.072 0.000 0.988 69 E CA 0.512 56.880 56.400 -0.053 0.000 0.828 69 E CB 0.446 30.126 29.700 -0.034 0.000 0.763 69 E HN 0.233 nan 8.360 nan 0.000 0.478 70 N N -0.735 117.911 118.700 -0.089 0.000 2.969 70 N HA 0.096 4.827 4.740 -0.016 0.000 0.230 70 N C -2.578 172.893 175.510 -0.065 0.000 1.397 70 N CA -0.979 52.028 53.050 -0.071 0.000 0.762 70 N CB 1.375 39.852 38.487 -0.017 0.000 1.495 70 N HN -0.150 nan 8.380 nan 0.000 0.583 71 P HA -0.144 nan 4.420 nan 0.000 0.215 71 P C 1.160 178.520 177.300 0.099 0.000 1.153 71 P CA 1.593 64.539 63.100 -0.257 0.000 0.853 71 P CB 0.314 31.816 31.700 -0.330 0.000 0.788 72 K N 0.140 120.587 120.400 0.078 0.000 2.365 72 K HA -0.085 4.225 4.320 -0.016 0.000 0.199 72 K C 2.034 178.705 176.600 0.117 0.000 1.045 72 K CA 1.121 57.475 56.287 0.111 0.000 0.962 72 K CB -0.300 32.242 32.500 0.071 0.000 0.759 72 K HN 0.002 nan 8.250 nan 0.000 0.469 73 K N -0.179 120.294 120.400 0.122 0.000 2.211 73 K HA -0.111 4.199 4.320 -0.016 0.000 0.201 73 K C 1.556 178.276 176.600 0.200 0.000 1.052 73 K CA 0.511 56.874 56.287 0.125 0.000 0.973 73 K CB -0.074 32.489 32.500 0.105 0.000 0.766 73 K HN 0.236 nan 8.250 nan 0.000 0.466 74 Y N 1.389 121.766 120.300 0.129 0.000 2.314 74 Y HA 0.099 4.638 4.550 -0.017 0.000 0.294 74 Y C 0.739 176.752 175.900 0.189 0.000 1.119 74 Y CA 0.726 58.939 58.100 0.188 0.000 1.179 74 Y CB 0.535 39.184 38.460 0.315 0.000 1.025 74 Y HN -0.081 nan 8.280 nan 0.000 0.541 75 I N 2.971 123.712 120.570 0.286 0.000 2.620 75 I HA 0.301 4.462 4.170 -0.016 0.000 0.280 75 I C -2.719 173.479 176.117 0.135 0.000 1.143 75 I CA -2.032 59.364 61.300 0.160 0.000 1.163 75 I CB 0.049 38.186 38.000 0.227 0.000 1.461 75 I HN -0.076 nan 8.210 nan 0.000 0.530 76 P HA 0.051 nan 4.420 nan 0.000 0.261 76 P C 1.088 178.427 177.300 0.066 0.000 1.183 76 P CA 1.138 64.278 63.100 0.066 0.000 0.761 76 P CB 0.777 32.499 31.700 0.038 0.000 0.785 77 G N 1.341 110.186 108.800 0.075 0.000 2.201 77 G HA2 -0.209 3.742 3.960 -0.016 0.000 0.212 77 G HA3 -0.209 3.742 3.960 -0.016 0.000 0.212 77 G C 0.421 175.383 174.900 0.103 0.000 0.994 77 G CA 0.105 45.249 45.100 0.073 0.000 0.644 77 G HN 0.789 nan 8.290 nan 0.000 0.508 78 T N 1.015 115.652 114.554 0.138 0.000 2.926 78 T HA 0.428 4.768 4.350 -0.016 0.000 0.307 78 T C 1.551 176.346 174.700 0.157 0.000 1.059 78 T CA 0.972 63.182 62.100 0.183 0.000 1.122 78 T CB 0.408 69.431 68.868 0.258 0.000 0.972 78 T HN 0.527 nan 8.240 nan 0.000 0.545 79 K N 3.783 124.284 120.400 0.169 0.000 2.446 79 K HA 0.241 4.552 4.320 -0.016 0.000 0.203 79 K C 0.574 177.259 176.600 0.141 0.000 1.027 79 K CA -0.258 56.109 56.287 0.133 0.000 1.166 79 K CB -0.013 32.554 32.500 0.112 0.000 0.869 79 K HN 0.506 nan 8.250 nan 0.000 0.504 80 M N 2.694 122.402 119.600 0.181 0.000 2.261 80 M HA 0.195 4.666 4.480 -0.016 0.000 0.349 80 M C -1.064 175.338 176.300 0.170 0.000 1.305 80 M CA -0.616 54.790 55.300 0.178 0.000 1.240 80 M CB 0.379 33.130 32.600 0.252 0.000 1.394 80 M HN 0.011 nan 8.290 nan 0.000 0.438 81 I N 6.899 127.552 120.570 0.139 0.000 2.269 81 I HA 0.288 4.448 4.170 -0.016 0.000 0.293 81 I C -0.980 175.253 176.117 0.192 0.000 1.106 81 I CA 0.021 61.398 61.300 0.128 0.000 1.248 81 I CB -0.944 37.105 38.000 0.083 0.000 1.444 81 I HN 0.686 nan 8.210 nan 0.000 0.497 82 F N 4.320 124.265 119.950 -0.008 0.000 2.639 82 F HA 0.537 5.063 4.527 -0.002 0.000 0.320 82 F C 0.502 176.276 175.800 -0.044 0.000 1.128 82 F CA -0.650 57.334 58.000 -0.028 0.000 1.037 82 F CB 1.602 40.583 39.000 -0.031 0.000 1.288 82 F HN 0.336 nan 8.300 nan 0.000 0.463 83 A N 3.728 126.113 122.820 -0.726 0.000 2.014 83 A HA 0.550 4.861 4.320 -0.016 0.000 0.218 83 A C 1.147 178.453 177.584 -0.462 0.000 1.163 83 A CA 1.217 52.971 52.037 -0.472 0.000 0.652 83 A CB -0.987 17.789 19.000 -0.373 0.000 0.808 83 A HN 2.056 nan 8.150 nan 0.000 0.449 84 G N -1.928 106.404 108.800 -0.780 0.000 2.357 84 G HA2 0.224 4.174 3.960 -0.016 0.000 0.643 84 G HA3 0.224 4.174 3.960 -0.016 0.000 0.643 84 G C -0.950 173.815 174.900 -0.224 0.000 1.358 84 G CA -0.469 44.449 45.100 -0.304 0.000 0.986 84 G HN 0.390 nan 8.290 nan 0.000 0.620 85 I N 1.471 122.030 120.570 -0.018 0.000 2.390 85 I HA 0.257 4.418 4.170 -0.016 0.000 0.283 85 I C 0.542 176.653 176.117 -0.010 0.000 1.016 85 I CA -0.790 60.518 61.300 0.013 0.000 1.151 85 I CB 1.528 39.588 38.000 0.100 0.000 1.293 85 I HN 0.416 nan 8.210 nan 0.000 0.458 86 K N 3.623 124.005 120.400 -0.031 0.000 2.228 86 K HA 0.095 4.406 4.320 -0.016 0.000 0.202 86 K C 0.571 177.164 176.600 -0.012 0.000 1.051 86 K CA 0.772 57.041 56.287 -0.030 0.000 0.960 86 K CB 0.074 32.552 32.500 -0.037 0.000 0.743 86 K HN 0.418 nan 8.250 nan 0.000 0.458 87 K N 1.724 122.122 120.400 -0.004 0.000 2.276 87 K HA 0.083 4.394 4.320 -0.016 0.000 0.285 87 K C 0.994 177.600 176.600 0.010 0.000 1.062 87 K CA -0.118 56.170 56.287 0.002 0.000 0.918 87 K CB 1.259 33.762 32.500 0.004 0.000 1.055 87 K HN -0.103 nan 8.250 nan 0.000 0.477 88 K N 2.487 122.893 120.400 0.010 0.000 2.103 88 K HA -0.162 4.149 4.320 -0.016 0.000 0.207 88 K C 1.613 178.225 176.600 0.021 0.000 1.048 88 K CA 1.811 58.107 56.287 0.015 0.000 0.930 88 K CB -0.076 32.431 32.500 0.012 0.000 0.716 88 K HN 0.850 nan 8.250 nan 0.000 0.444 89 G N 0.699 109.510 108.800 0.018 0.000 2.403 89 G HA2 -0.249 3.701 3.960 -0.016 0.000 0.216 89 G HA3 -0.249 3.701 3.960 -0.016 0.000 0.216 89 G C 1.311 176.227 174.900 0.027 0.000 1.154 89 G CA 0.617 45.729 45.100 0.021 0.000 0.784 89 G HN 0.494 nan 8.290 nan 0.000 0.538 90 E N 0.045 120.261 120.200 0.027 0.000 2.208 90 E HA -0.006 4.335 4.350 -0.016 0.000 0.193 90 E C 2.514 179.143 176.600 0.048 0.000 0.988 90 E CA 0.109 56.530 56.400 0.034 0.000 0.828 90 E CB -0.052 29.667 29.700 0.031 0.000 0.763 90 E HN 0.327 nan 8.360 nan 0.000 0.478 91 R N 0.110 120.637 120.500 0.045 0.000 2.073 91 R HA -0.086 4.244 4.340 -0.016 0.000 0.229 91 R C 2.469 178.806 176.300 0.061 0.000 1.120 91 R CA 1.301 57.433 56.100 0.053 0.000 0.967 91 R CB -0.095 30.228 30.300 0.039 0.000 0.862 91 R HN 0.253 nan 8.270 nan 0.000 0.436 92 Q N 0.375 120.207 119.800 0.053 0.000 2.030 92 Q HA -0.197 4.134 4.340 -0.016 0.000 0.204 92 Q C 1.466 177.505 176.000 0.066 0.000 0.986 92 Q CA 1.842 57.679 55.803 0.056 0.000 0.843 92 Q CB 0.032 28.794 28.738 0.041 0.000 0.904 92 Q HN 0.263 nan 8.270 nan 0.000 0.420 93 D N 0.093 120.529 120.400 0.059 0.000 2.144 93 D HA -0.147 4.484 4.640 -0.016 0.000 0.199 93 D C 1.746 178.107 176.300 0.101 0.000 0.984 93 D CA 0.675 54.714 54.000 0.065 0.000 0.834 93 D CB -0.134 40.693 40.800 0.046 0.000 0.955 93 D HN 0.155 nan 8.370 nan 0.000 0.465 94 L N 0.247 121.532 121.223 0.104 0.000 2.156 94 L HA -0.056 4.274 4.340 -0.016 0.000 0.208 94 L C 1.975 178.963 176.870 0.196 0.000 1.095 94 L CA 1.080 56.012 54.840 0.154 0.000 0.770 94 L CB -0.177 41.959 42.059 0.129 0.000 0.914 94 L HN -0.154 nan 8.230 nan 0.000 0.439 95 V N 0.131 120.135 119.914 0.149 0.000 2.427 95 V HA -0.200 3.910 4.120 -0.016 0.000 0.248 95 V C 2.788 178.982 176.094 0.165 0.000 1.051 95 V CA 1.430 63.837 62.300 0.180 0.000 1.048 95 V CB -1.143 30.775 31.823 0.159 0.000 0.666 95 V HN 0.593 nan 8.190 nan 0.000 0.456 96 A N -0.789 122.099 122.820 0.113 0.000 1.930 96 A HA -0.244 4.066 4.320 -0.016 0.000 0.217 96 A C 2.146 179.762 177.584 0.053 0.000 1.175 96 A CA 1.933 53.999 52.037 0.050 0.000 0.627 96 A CB -0.685 18.346 19.000 0.051 0.000 0.815 96 A HN 0.682 nan 8.150 nan 0.000 0.443 97 Y N -0.189 120.102 120.300 -0.015 0.000 2.200 97 Y HA -0.111 4.429 4.550 -0.016 0.000 0.290 97 Y C 1.843 177.696 175.900 -0.078 0.000 1.137 97 Y CA 1.418 59.489 58.100 -0.048 0.000 1.163 97 Y CB -0.247 38.194 38.460 -0.032 0.000 0.988 97 Y HN 0.167 nan 8.280 nan 0.000 0.518 98 L N 1.476 122.665 121.223 -0.058 0.000 2.129 98 L HA -0.231 4.100 4.340 -0.016 0.000 0.212 98 L C 2.459 179.231 176.870 -0.162 0.000 1.087 98 L CA 1.720 56.479 54.840 -0.134 0.000 0.757 98 L CB -1.180 40.980 42.059 0.168 0.000 0.896 98 L HN 0.298 nan 8.230 nan 0.000 0.434 99 K N -1.500 118.742 120.400 -0.264 0.000 2.057 99 K HA -0.170 4.140 4.320 -0.016 0.000 0.207 99 K C 2.410 178.683 176.600 -0.546 0.000 1.049 99 K CA 1.543 57.355 56.287 -0.792 0.000 0.931 99 K CB -0.061 32.026 32.500 -0.688 0.000 0.714 99 K HN 0.222 nan 8.250 nan 0.000 0.440 100 S N -0.474 114.981 115.700 -0.408 0.000 2.368 100 S HA -0.045 4.416 4.470 -0.016 0.000 0.224 100 S C 1.656 176.035 174.600 -0.369 0.000 1.029 100 S CA 1.193 59.190 58.200 -0.339 0.000 0.988 100 S CB -0.076 62.970 63.200 -0.257 0.000 0.838 100 S HN 0.444 nan 8.310 nan 0.000 0.462 101 A N 0.189 122.687 122.820 -0.536 0.000 2.275 101 A HA 0.205 4.516 4.320 -0.016 0.000 0.212 101 A C 1.682 179.117 177.584 -0.248 0.000 1.201 101 A CA 0.974 52.734 52.037 -0.461 0.000 0.843 101 A CB -0.356 18.116 19.000 -0.880 0.000 0.873 101 A HN 0.614 nan 8.150 nan 0.000 0.492 102 T N -2.258 112.097 114.554 -0.332 0.000 3.134 102 T HA 0.391 4.731 4.350 -0.016 0.000 0.260 102 T C 0.435 174.546 174.700 -0.981 0.000 1.027 102 T CA 0.492 62.355 62.100 -0.395 0.000 0.913 102 T CB -0.477 68.269 68.868 -0.203 0.000 1.046 102 T HN 0.477 nan 8.240 nan 0.000 0.553 103 S N 0.000 115.219 115.700 -0.802 0.000 2.498 103 S HA 0.000 4.461 4.470 -0.016 0.000 0.327 103 S CA 0.000 57.655 58.200 -0.909 0.000 1.107 103 S CB 0.000 62.881 63.200 -0.531 0.000 0.593 103 S HN 0.000 nan 8.310 nan 0.000 0.517