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 3cxh_1_W DATA FIRST_RESID 1 DATA SEQUENCE AKESTGFKPG SAKKGATLFK TRCQQCHTIE EGGPNKVGPN LHGIFGRHSG DATA SEQUENCE QVKGYSYTDA NINKNVKWDE DSMSEYLTNP XKYIPGTKMA FAGLKKEKDR DATA SEQUENCE NDLITYMTKA AK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.638 177.584 0.091 0.000 1.274 1 A CA 0.000 52.097 52.037 0.100 0.000 0.836 1 A CB 0.000 19.049 19.000 0.082 0.000 0.831 2 K N 0.031 120.472 120.400 0.069 0.000 2.273 2 K HA 0.555 4.875 4.320 -0.000 0.000 0.240 2 K C 0.291 176.927 176.600 0.059 0.000 1.056 2 K CA 0.666 56.992 56.287 0.064 0.000 0.910 2 K CB 0.050 32.582 32.500 0.053 0.000 1.196 2 K HN 0.744 nan 8.250 nan 0.000 0.509 3 E N -1.641 118.591 120.200 0.053 0.000 3.801 3 E HA -0.235 4.115 4.350 -0.000 0.000 0.319 3 E C -0.427 176.202 176.600 0.049 0.000 0.784 3 E CA 1.008 57.435 56.400 0.046 0.000 1.183 3 E CB -1.463 28.260 29.700 0.039 0.000 1.601 3 E HN 0.563 nan 8.360 nan 0.000 0.441 4 S N -2.171 113.565 115.700 0.060 0.000 2.760 4 S HA 0.096 4.566 4.470 -0.000 0.000 0.263 4 S C 0.345 174.986 174.600 0.068 0.000 1.007 4 S CA 0.178 58.416 58.200 0.062 0.000 1.358 4 S CB 0.695 63.938 63.200 0.072 0.000 1.228 4 S HN 0.242 nan 8.310 nan 0.000 0.684 5 T N -1.465 113.132 114.554 0.072 0.000 2.797 5 T HA 0.813 5.163 4.350 -0.000 0.000 0.267 5 T C 0.615 175.364 174.700 0.081 0.000 0.986 5 T CA -0.398 61.752 62.100 0.083 0.000 0.999 5 T CB 1.231 70.159 68.868 0.100 0.000 1.508 5 T HN 1.087 nan 8.240 nan 0.000 0.595 6 G N 0.258 109.121 108.800 0.106 0.000 4.152 6 G HA2 0.254 4.214 3.960 -0.000 0.000 0.232 6 G HA3 0.254 4.214 3.960 -0.000 0.000 0.232 6 G C -0.681 174.279 174.900 0.099 0.000 3.663 6 G CA -0.863 44.287 45.100 0.084 0.000 0.661 6 G HN 0.727 nan 8.290 nan 0.000 0.251 7 F N 2.188 122.152 119.950 0.024 0.000 2.484 7 F HA 0.681 5.208 4.527 -0.000 0.000 0.360 7 F C 0.201 176.006 175.800 0.007 0.000 1.101 7 F CA 0.103 58.115 58.000 0.020 0.000 1.251 7 F CB 0.735 39.750 39.000 0.025 0.000 1.132 7 F HN 0.039 nan 8.300 nan 0.000 0.570 8 K N 6.660 126.408 120.400 -1.086 0.000 2.498 8 K HA 0.410 4.730 4.320 -0.000 0.000 0.254 8 K C -2.658 173.274 176.600 -1.114 0.000 0.933 8 K CA -1.941 53.833 56.287 -0.856 0.000 0.806 8 K CB 1.992 34.271 32.500 -0.368 0.000 1.301 8 K HN 0.325 nan 8.250 nan 0.000 0.432 9 P HA 0.051 nan 4.420 nan 0.000 0.271 9 P C -0.256 176.913 177.300 -0.219 0.000 1.233 9 P CA -0.022 62.865 63.100 -0.355 0.000 0.795 9 P CB 0.582 32.192 31.700 -0.150 0.000 0.936 10 G N -1.099 107.654 108.800 -0.079 0.000 2.588 10 G HA2 0.356 4.316 3.960 -0.000 0.000 0.281 10 G HA3 0.356 4.316 3.960 -0.000 0.000 0.281 10 G C -1.181 173.724 174.900 0.007 0.000 1.223 10 G CA -0.260 44.818 45.100 -0.038 0.000 0.871 10 G HN 0.450 nan 8.290 nan 0.000 0.492 11 S N 0.003 115.716 115.700 0.021 0.000 2.474 11 S HA 0.501 4.971 4.470 -0.000 0.000 0.276 11 S C 1.353 175.991 174.600 0.064 0.000 1.227 11 S CA 0.577 58.796 58.200 0.032 0.000 1.050 11 S CB 0.952 64.165 63.200 0.022 0.000 0.939 11 S HN 1.447 nan 8.310 nan 0.000 0.490 12 A N 5.541 128.405 122.820 0.072 0.000 2.072 12 A HA 0.112 4.432 4.320 -0.000 0.000 0.216 12 A C 2.018 179.663 177.584 0.101 0.000 1.156 12 A CA 0.659 52.772 52.037 0.127 0.000 0.701 12 A CB -0.126 18.945 19.000 0.118 0.000 0.816 12 A HN 0.861 nan 8.150 nan 0.000 0.458 13 K N -0.214 120.212 120.400 0.043 0.000 2.098 13 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 13 K C 2.082 178.667 176.600 -0.026 0.000 1.051 13 K CA 1.193 57.479 56.287 -0.000 0.000 0.957 13 K CB -0.089 32.413 32.500 0.004 0.000 0.738 13 K HN 0.406 nan 8.250 nan 0.000 0.447 14 K N 0.713 121.113 120.400 0.000 0.000 2.097 14 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 14 K C 1.952 178.553 176.600 0.001 0.000 1.049 14 K CA 1.517 57.805 56.287 0.002 0.000 0.933 14 K CB -0.097 32.413 32.500 0.017 0.000 0.717 14 K HN 0.221 nan 8.250 nan 0.000 0.442 15 G N -0.291 108.522 108.800 0.022 0.000 2.551 15 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.216 15 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.216 15 G C 1.424 176.238 174.900 -0.143 0.000 1.137 15 G CA 0.521 45.651 45.100 0.050 0.000 0.798 15 G HN 0.371 nan 8.290 nan 0.000 0.536 16 A N 1.000 123.601 122.820 -0.364 0.000 1.930 16 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 16 A C 2.579 179.909 177.584 -0.423 0.000 1.175 16 A CA 2.421 53.926 52.037 -0.887 0.000 0.627 16 A CB -0.700 17.956 19.000 -0.574 0.000 0.815 16 A HN 0.448 nan 8.150 nan 0.000 0.443 17 T N -3.146 111.297 114.554 -0.185 0.000 3.054 17 T HA 0.086 4.436 4.350 -0.000 0.000 0.259 17 T C 1.626 176.306 174.700 -0.033 0.000 1.092 17 T CA 0.920 62.971 62.100 -0.082 0.000 1.121 17 T CB -0.204 68.634 68.868 -0.050 0.000 0.912 17 T HN 0.093 nan 8.240 nan 0.000 0.489 18 L N 0.149 121.362 121.223 -0.018 0.000 2.141 18 L HA 0.292 4.632 4.340 -0.000 0.000 0.209 18 L C 1.976 178.873 176.870 0.045 0.000 1.094 18 L CA 1.208 56.064 54.840 0.028 0.000 0.763 18 L CB -0.833 41.259 42.059 0.056 0.000 0.908 18 L HN 0.353 nan 8.230 nan 0.000 0.437 19 F N -0.215 119.674 119.950 -0.101 0.000 2.187 19 F HA -0.118 4.409 4.527 -0.000 0.000 0.295 19 F C 2.502 178.265 175.800 -0.061 0.000 1.091 19 F CA 1.392 59.354 58.000 -0.063 0.000 1.308 19 F CB -0.210 38.768 39.000 -0.038 0.000 1.030 19 F HN -0.054 nan 8.300 nan 0.000 0.487 20 K N 0.325 120.784 120.400 0.097 0.000 2.063 20 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 20 K C 1.928 178.502 176.600 -0.043 0.000 1.048 20 K CA 2.181 58.491 56.287 0.038 0.000 0.928 20 K CB -0.757 31.758 32.500 0.025 0.000 0.713 20 K HN 0.484 nan 8.250 nan 0.000 0.442 21 T N -2.234 112.295 114.554 -0.042 0.000 3.035 21 T HA 0.088 4.437 4.350 -0.000 0.000 0.259 21 T C 1.708 176.379 174.700 -0.049 0.000 1.078 21 T CA 0.293 62.372 62.100 -0.036 0.000 1.132 21 T CB 0.052 68.914 68.868 -0.010 0.000 0.900 21 T HN 0.274 nan 8.240 nan 0.000 0.480 22 R N -0.877 119.569 120.500 -0.090 0.000 2.476 22 R HA 0.446 4.786 4.340 -0.000 0.000 0.276 22 R C 0.901 177.010 176.300 -0.319 0.000 0.941 22 R CA 0.078 56.125 56.100 -0.088 0.000 1.088 22 R CB 0.365 30.699 30.300 0.057 0.000 1.216 22 R HN 0.393 nan 8.270 nan 0.000 0.533 23 C N -0.573 118.446 119.300 -0.468 0.000 3.060 23 C HA 0.016 4.476 4.460 -0.000 0.000 0.548 23 C C 2.133 176.741 174.990 -0.635 0.000 1.317 23 C CA -0.224 58.366 59.018 -0.713 0.000 2.592 23 C CB 0.066 27.054 27.740 -1.253 0.000 3.519 23 C HN 0.460 nan 8.230 nan 0.000 0.524 24 Q N 2.009 121.455 119.800 -0.590 0.000 2.500 24 Q HA -0.200 4.140 4.340 -0.000 0.000 0.213 24 Q C 1.825 177.761 176.000 -0.106 0.000 0.974 24 Q CA 1.340 57.019 55.803 -0.207 0.000 0.918 24 Q CB -0.410 28.368 28.738 0.066 0.000 0.980 24 Q HN 0.815 nan 8.270 nan 0.000 0.505 25 Q N 0.569 120.282 119.800 -0.146 0.000 2.061 25 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 25 Q C 1.281 177.207 176.000 -0.124 0.000 0.984 25 Q CA 2.180 57.920 55.803 -0.104 0.000 0.846 25 Q CB -0.035 28.643 28.738 -0.100 0.000 0.902 25 Q HN 0.632 nan 8.270 nan 0.000 0.421 26 C N 0.145 119.315 119.300 -0.217 0.000 2.912 26 C HA 0.335 4.795 4.460 -0.000 0.000 0.274 26 C C 0.509 175.251 174.990 -0.414 0.000 1.248 26 C CA -0.680 58.145 59.018 -0.323 0.000 1.694 26 C CB -0.726 26.744 27.740 -0.451 0.000 2.024 26 C HN 0.428 nan 8.230 nan 0.000 0.605 27 H N 0.760 119.765 119.070 -0.108 0.000 2.679 27 H HA 0.512 5.068 4.556 -0.000 0.000 0.367 27 H C -0.327 175.049 175.328 0.079 0.000 1.162 27 H CA 0.260 56.283 56.048 -0.042 0.000 1.181 27 H CB 1.877 31.605 29.762 -0.056 0.000 1.693 27 H HN 0.216 nan 8.280 nan 0.000 0.538 28 T N -0.705 114.008 114.554 0.266 0.000 2.848 28 T HA 0.415 4.765 4.350 -0.000 0.000 0.285 28 T C 0.576 175.404 174.700 0.212 0.000 0.995 28 T CA -0.731 61.504 62.100 0.224 0.000 0.970 28 T CB 1.169 70.111 68.868 0.124 0.000 0.976 28 T HN 0.584 nan 8.240 nan 0.000 0.441 29 I N 1.388 122.069 120.570 0.186 0.000 4.018 29 I HA 0.203 4.373 4.170 -0.000 0.000 0.337 29 I C 0.803 176.984 176.117 0.107 0.000 1.327 29 I CA -0.530 60.808 61.300 0.063 0.000 1.100 29 I CB 0.183 38.058 38.000 -0.208 0.000 1.025 29 I HN 0.851 nan 8.210 nan 0.000 0.396 30 E N 1.342 121.595 120.200 0.088 0.000 2.373 30 E HA 0.045 4.395 4.350 -0.000 0.000 0.263 30 E C -0.084 176.436 176.600 -0.134 0.000 1.073 30 E CA -0.558 55.863 56.400 0.036 0.000 0.894 30 E CB 0.578 30.280 29.700 0.003 0.000 1.008 30 E HN 0.171 nan 8.360 nan 0.000 0.420 31 E N 1.244 121.109 120.200 -0.558 0.000 2.299 31 E HA 0.179 4.529 4.350 -0.000 0.000 0.272 31 E C 0.221 176.660 176.600 -0.268 0.000 1.043 31 E CA 0.645 56.604 56.400 -0.735 0.000 0.895 31 E CB -0.013 29.107 29.700 -0.968 0.000 1.011 31 E HN 0.864 nan 8.360 nan 0.000 0.432 32 G N 3.104 111.815 108.800 -0.149 0.000 2.131 32 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.223 32 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.223 32 G C 0.267 175.147 174.900 -0.033 0.000 0.990 32 G CA -0.264 44.794 45.100 -0.070 0.000 0.671 32 G HN 0.801 nan 8.290 nan 0.000 0.521 33 G N 0.813 109.601 108.800 -0.021 0.000 2.338 33 G HA2 0.702 4.662 3.960 -0.000 0.000 0.298 33 G HA3 0.702 4.662 3.960 -0.000 0.000 0.298 33 G C -1.345 173.573 174.900 0.030 0.000 1.140 33 G CA -0.637 44.472 45.100 0.015 0.000 0.860 33 G HN 0.262 nan 8.290 nan 0.000 0.470 34 P HA 0.112 nan 4.420 nan 0.000 0.272 34 P C -0.582 176.747 177.300 0.048 0.000 1.240 34 P CA -0.636 62.487 63.100 0.039 0.000 0.791 34 P CB 1.198 32.918 31.700 0.032 0.000 0.978 35 N N 1.013 119.748 118.700 0.059 0.000 2.524 35 N HA 0.226 4.966 4.740 -0.000 0.000 0.283 35 N C 0.508 176.059 175.510 0.068 0.000 1.142 35 N CA -0.173 52.919 53.050 0.071 0.000 0.984 35 N CB 1.319 39.896 38.487 0.149 0.000 1.155 35 N HN 0.389 nan 8.380 nan 0.000 0.467 36 K N 0.211 120.640 120.400 0.047 0.000 2.221 36 K HA 0.361 4.681 4.320 -0.000 0.000 0.294 36 K C 1.282 177.911 176.600 0.050 0.000 0.960 36 K CA -0.670 55.633 56.287 0.026 0.000 1.024 36 K CB -0.294 32.194 32.500 -0.019 0.000 3.406 36 K HN -0.033 nan 8.250 nan 0.000 1.152 37 V N 1.342 121.244 119.914 -0.021 0.000 2.392 37 V HA -0.124 3.996 4.120 -0.000 0.000 0.249 37 V C 1.123 177.236 176.094 0.033 0.000 1.059 37 V CA 1.912 64.207 62.300 -0.008 0.000 1.051 37 V CB -0.495 31.284 31.823 -0.074 0.000 0.658 37 V HN 0.693 nan 8.190 nan 0.000 0.455 38 G N -0.287 108.394 108.800 -0.199 0.000 2.511 38 G HA2 0.607 4.567 3.960 -0.000 0.000 0.318 38 G HA3 0.607 4.567 3.960 -0.000 0.000 0.318 38 G C -2.951 171.679 174.900 -0.450 0.000 1.210 38 G CA -1.358 43.506 45.100 -0.392 0.000 0.969 38 G HN 0.118 nan 8.290 nan 0.000 0.484 39 P HA 0.036 nan 4.420 nan 0.000 0.274 39 P C -0.289 176.960 177.300 -0.085 0.000 1.237 39 P CA -0.568 62.134 63.100 -0.663 0.000 0.793 39 P CB 1.048 32.237 31.700 -0.851 0.000 0.977 40 N N 1.963 120.642 118.700 -0.036 0.000 2.458 40 N HA -0.005 4.735 4.740 -0.000 0.000 0.258 40 N C 0.503 176.017 175.510 0.006 0.000 1.219 40 N CA 0.056 53.130 53.050 0.040 0.000 0.902 40 N CB 0.294 38.813 38.487 0.053 0.000 1.076 40 N HN 0.360 nan 8.380 nan 0.000 0.455 41 L N 2.103 123.327 121.223 0.001 0.000 2.667 41 L HA 0.102 4.442 4.340 -0.000 0.000 0.232 41 L C 0.540 177.371 176.870 -0.064 0.000 1.138 41 L CA -0.362 54.421 54.840 -0.094 0.000 0.921 41 L CB -0.598 41.357 42.059 -0.173 0.000 1.180 41 L HN 0.603 nan 8.230 nan 0.000 0.487 42 H N 0.593 119.624 119.070 -0.064 0.000 2.886 42 H HA 0.272 4.828 4.556 -0.000 0.000 0.329 42 H C 1.272 176.580 175.328 -0.033 0.000 1.044 42 H CA 0.967 56.983 56.048 -0.055 0.000 1.456 42 H CB 0.773 30.514 29.762 -0.035 0.000 1.464 42 H HN 0.274 nan 8.280 nan 0.000 0.573 43 G N 4.375 112.967 108.800 -0.346 0.000 2.155 43 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.257 43 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.257 43 G C 1.134 176.003 174.900 -0.053 0.000 0.983 43 G CA 0.600 45.614 45.100 -0.143 0.000 0.676 43 G HN 0.668 nan 8.290 nan 0.000 0.528 44 I N -0.377 120.121 120.570 -0.120 0.000 2.361 44 I HA 0.061 4.231 4.170 -0.000 0.000 0.251 44 I C 2.216 178.239 176.117 -0.157 0.000 1.133 44 I CA 1.308 62.504 61.300 -0.173 0.000 1.413 44 I CB -0.309 37.456 38.000 -0.393 0.000 1.073 44 I HN 0.209 nan 8.210 nan 0.000 0.424 45 F N 0.345 120.254 119.950 -0.069 0.000 2.583 45 F HA 0.022 4.549 4.527 -0.000 0.000 0.297 45 F C 2.191 177.981 175.800 -0.018 0.000 1.131 45 F CA 0.934 58.913 58.000 -0.034 0.000 1.467 45 F CB -0.931 38.004 39.000 -0.109 0.000 1.097 45 F HN 0.144 nan 8.300 nan 0.000 0.586 46 G N 0.101 108.966 108.800 0.109 0.000 2.688 46 G HA2 0.025 3.985 3.960 -0.000 0.000 0.214 46 G HA3 0.025 3.985 3.960 -0.000 0.000 0.214 46 G C 0.729 175.640 174.900 0.019 0.000 1.211 46 G CA -0.289 44.846 45.100 0.058 0.000 0.853 46 G HN 0.258 nan 8.290 nan 0.000 0.591 47 R N 0.131 120.657 120.500 0.043 0.000 2.919 47 R HA 0.275 4.614 4.340 -0.000 0.000 0.284 47 R C -0.444 175.844 176.300 -0.021 0.000 1.104 47 R CA -0.229 55.907 56.100 0.060 0.000 1.207 47 R CB -0.094 30.261 30.300 0.092 0.000 1.162 47 R HN 0.354 nan 8.270 nan 0.000 0.561 48 H N -0.513 118.519 119.070 -0.063 0.000 2.509 48 H HA 0.149 4.705 4.556 -0.000 0.000 0.359 48 H C -0.101 175.117 175.328 -0.183 0.000 1.253 48 H CA 0.204 56.146 56.048 -0.176 0.000 1.373 48 H CB 1.070 30.732 29.762 -0.167 0.000 1.555 48 H HN 0.755 nan 8.280 nan 0.000 0.586 49 S N 0.414 115.975 115.700 -0.232 0.000 2.533 49 S HA 0.307 4.777 4.470 -0.000 0.000 0.282 49 S C 1.017 175.492 174.600 -0.209 0.000 1.304 49 S CA -0.141 57.966 58.200 -0.155 0.000 1.063 49 S CB 0.087 63.100 63.200 -0.311 0.000 0.881 49 S HN 1.175 nan 8.310 nan 0.000 0.493 50 G N 2.194 110.763 108.800 -0.385 0.000 2.291 50 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.271 50 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.271 50 G C 0.079 174.501 174.900 -0.796 0.000 1.099 50 G CA 0.302 44.662 45.100 -1.233 0.000 0.919 50 G HN 0.708 nan 8.290 nan 0.000 0.496 51 Q N -1.370 118.236 119.800 -0.324 0.000 2.185 51 Q HA 0.334 4.674 4.340 -0.000 0.000 0.234 51 Q C 1.338 177.428 176.000 0.150 0.000 0.819 51 Q CA -0.002 55.778 55.803 -0.038 0.000 0.961 51 Q CB 1.096 29.836 28.738 0.003 0.000 1.140 51 Q HN 0.525 nan 8.270 nan 0.000 0.492 52 V N 2.326 122.424 119.914 0.307 0.000 2.509 52 V HA -0.069 4.051 4.120 -0.000 0.000 0.297 52 V C 0.569 176.856 176.094 0.322 0.000 1.014 52 V CA 0.322 62.803 62.300 0.302 0.000 1.127 52 V CB 0.341 32.337 31.823 0.288 0.000 0.925 52 V HN 0.147 nan 8.190 nan 0.000 0.480 53 K N 3.706 124.224 120.400 0.198 0.000 2.382 53 K HA 0.369 4.689 4.320 -0.000 0.000 0.275 53 K C 1.161 177.859 176.600 0.164 0.000 1.009 53 K CA 0.829 57.214 56.287 0.164 0.000 0.970 53 K CB 0.374 32.937 32.500 0.106 0.000 0.934 53 K HN 1.075 nan 8.250 nan 0.000 0.479 54 G N 2.575 111.461 108.800 0.145 0.000 2.143 54 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.248 54 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.248 54 G C -0.840 174.138 174.900 0.130 0.000 0.991 54 G CA 0.496 45.662 45.100 0.111 0.000 0.689 54 G HN 0.630 nan 8.290 nan 0.000 0.522 55 Y N 1.680 121.992 120.300 0.019 0.000 2.338 55 Y HA 0.549 5.099 4.550 -0.000 0.000 0.333 55 Y C 0.478 176.305 175.900 -0.122 0.000 0.968 55 Y CA -0.783 57.247 58.100 -0.117 0.000 1.123 55 Y CB 1.656 39.944 38.460 -0.286 0.000 1.165 55 Y HN 0.485 nan 8.280 nan 0.000 0.452 56 S N 5.609 120.855 115.700 -0.757 0.000 2.414 56 S HA 0.300 4.770 4.470 -0.000 0.000 0.290 56 S C -0.821 173.432 174.600 -0.577 0.000 1.160 56 S CA -0.391 57.526 58.200 -0.471 0.000 1.069 56 S CB -0.597 62.396 63.200 -0.345 0.000 1.012 56 S HN 0.563 nan 8.310 nan 0.000 0.510 57 Y N 1.521 121.767 120.300 -0.090 0.000 2.392 57 Y HA 0.407 4.957 4.550 -0.000 0.000 0.323 57 Y C 1.551 177.485 175.900 0.056 0.000 1.291 57 Y CA -0.562 57.601 58.100 0.105 0.000 1.345 57 Y CB 0.783 39.361 38.460 0.197 0.000 1.320 57 Y HN 0.479 nan 8.280 nan 0.000 0.518 58 T N 0.935 115.677 114.554 0.314 0.000 2.909 58 T HA 0.037 4.386 4.350 -0.000 0.000 0.289 58 T C 0.405 175.198 174.700 0.154 0.000 1.005 58 T CA -0.445 61.765 62.100 0.184 0.000 1.084 58 T CB 0.543 69.520 68.868 0.183 0.000 0.975 58 T HN 0.581 nan 8.240 nan 0.000 0.509 59 D N 2.180 122.636 120.400 0.093 0.000 2.178 59 D HA -0.043 4.597 4.640 -0.000 0.000 0.201 59 D C 2.067 178.395 176.300 0.046 0.000 0.980 59 D CA 1.184 55.219 54.000 0.058 0.000 0.842 59 D CB -0.119 40.702 40.800 0.036 0.000 0.948 59 D HN 0.596 nan 8.370 nan 0.000 0.472 60 A N 0.303 123.160 122.820 0.062 0.000 2.015 60 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 60 A C 1.999 179.612 177.584 0.048 0.000 1.163 60 A CA 1.633 53.699 52.037 0.048 0.000 0.646 60 A CB -0.603 18.437 19.000 0.066 0.000 0.806 60 A HN 0.239 nan 8.150 nan 0.000 0.448 61 N N -0.258 118.501 118.700 0.097 0.000 2.207 61 N HA 0.000 4.740 4.740 -0.000 0.000 0.182 61 N C 1.489 176.988 175.510 -0.018 0.000 1.020 61 N CA 1.304 54.414 53.050 0.100 0.000 0.858 61 N CB -0.252 38.388 38.487 0.256 0.000 0.991 61 N HN 0.466 nan 8.380 nan 0.000 0.427 62 I N 0.309 120.858 120.570 -0.034 0.000 2.286 62 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 62 I C 0.894 176.957 176.117 -0.091 0.000 1.104 62 I CA 0.747 61.983 61.300 -0.106 0.000 1.397 62 I CB -0.276 37.682 38.000 -0.071 0.000 1.072 62 I HN 0.177 nan 8.210 nan 0.000 0.417 63 N N 0.907 119.572 118.700 -0.058 0.000 2.575 63 N HA -0.129 4.611 4.740 -0.000 0.000 0.192 63 N C 1.493 176.947 175.510 -0.093 0.000 1.200 63 N CA 0.586 53.596 53.050 -0.066 0.000 0.897 63 N CB -0.111 38.352 38.487 -0.041 0.000 0.990 63 N HN 0.195 nan 8.380 nan 0.000 0.449 64 K N 1.194 121.522 120.400 -0.119 0.000 2.186 64 K HA 0.030 4.350 4.320 -0.000 0.000 0.202 64 K C -0.174 176.299 176.600 -0.212 0.000 1.052 64 K CA 0.186 56.364 56.287 -0.183 0.000 0.965 64 K CB -0.167 32.207 32.500 -0.211 0.000 0.746 64 K HN -0.008 nan 8.250 nan 0.000 0.457 65 N N 0.132 118.722 118.700 -0.183 0.000 2.652 65 N HA -0.157 4.582 4.740 -0.000 0.000 0.281 65 N C -1.434 173.976 175.510 -0.168 0.000 1.084 65 N CA 0.882 53.851 53.050 -0.134 0.000 0.775 65 N CB -0.693 37.736 38.487 -0.097 0.000 0.923 65 N HN 0.107 nan 8.380 nan 0.000 0.558 66 V N -0.798 118.901 119.914 -0.359 0.000 2.656 66 V HA 0.527 4.647 4.120 -0.000 0.000 0.307 66 V C 0.272 175.946 176.094 -0.701 0.000 1.051 66 V CA -1.161 60.827 62.300 -0.521 0.000 0.893 66 V CB 2.150 33.526 31.823 -0.744 0.000 0.999 66 V HN 0.175 nan 8.190 nan 0.000 0.426 67 K N 3.899 123.960 120.400 -0.566 0.000 2.292 67 K HA 0.237 4.556 4.320 -0.000 0.000 0.290 67 K C -0.909 175.497 176.600 -0.324 0.000 1.083 67 K CA 0.004 55.938 56.287 -0.589 0.000 0.918 67 K CB 0.627 32.865 32.500 -0.436 0.000 1.089 67 K HN 0.791 nan 8.250 nan 0.000 0.473 68 W N 5.247 126.426 121.300 -0.203 0.000 2.774 68 W HA -0.050 4.610 4.660 -0.000 0.000 0.353 68 W C 0.787 177.297 176.519 -0.014 0.000 1.373 68 W CA -0.277 56.964 57.345 -0.173 0.000 1.432 68 W CB 0.140 29.397 29.460 -0.338 0.000 1.545 68 W HN 0.576 nan 8.180 nan 0.000 0.531 69 D N 1.034 121.628 120.400 0.322 0.000 2.467 69 D HA 0.180 4.820 4.640 -0.000 0.000 0.245 69 D C 0.594 177.068 176.300 0.289 0.000 1.038 69 D CA -0.487 53.684 54.000 0.286 0.000 1.038 69 D CB 1.251 42.113 40.800 0.103 0.000 1.278 69 D HN 0.168 nan 8.370 nan 0.000 0.564 70 E N 0.354 120.555 120.200 0.002 0.000 2.070 70 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 70 E C 1.179 177.693 176.600 -0.143 0.000 1.004 70 E CA 1.897 58.090 56.400 -0.344 0.000 0.805 70 E CB -0.213 28.833 29.700 -1.089 0.000 0.744 70 E HN 0.460 nan 8.360 nan 0.000 0.451 71 D N -0.573 119.825 120.400 -0.003 0.000 2.144 71 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 71 D C 2.041 178.398 176.300 0.095 0.000 0.978 71 D CA 1.587 55.641 54.000 0.089 0.000 0.833 71 D CB -0.343 40.518 40.800 0.102 0.000 0.961 71 D HN 0.229 nan 8.370 nan 0.000 0.470 72 S N -0.153 115.629 115.700 0.135 0.000 2.371 72 S HA -0.151 4.318 4.470 -0.000 0.000 0.224 72 S C 1.950 176.683 174.600 0.222 0.000 1.029 72 S CA 0.732 59.035 58.200 0.171 0.000 0.978 72 S CB -0.337 63.002 63.200 0.233 0.000 0.833 72 S HN 0.076 nan 8.310 nan 0.000 0.466 73 M N 2.407 122.167 119.600 0.267 0.000 2.159 73 M HA 0.037 4.517 4.480 -0.000 0.000 0.263 73 M C 2.346 178.693 176.300 0.079 0.000 1.063 73 M CA 1.517 56.875 55.300 0.095 0.000 1.110 73 M CB -0.977 31.637 32.600 0.023 0.000 1.374 73 M HN 0.404 nan 8.290 nan 0.000 0.411 74 S N -0.496 115.252 115.700 0.080 0.000 2.355 74 S HA -0.187 4.283 4.470 -0.000 0.000 0.222 74 S C 1.986 176.608 174.600 0.036 0.000 1.031 74 S CA 1.727 59.980 58.200 0.089 0.000 0.993 74 S CB -0.399 62.891 63.200 0.150 0.000 0.859 74 S HN 0.682 nan 8.310 nan 0.000 0.453 75 E N -1.071 119.112 120.200 -0.028 0.000 2.150 75 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 75 E C 1.787 178.270 176.600 -0.196 0.000 0.985 75 E CA 1.086 57.418 56.400 -0.113 0.000 0.814 75 E CB -0.257 29.338 29.700 -0.176 0.000 0.752 75 E HN 0.810 nan 8.360 nan 0.000 0.466 76 Y N 0.640 120.690 120.300 -0.418 0.000 2.153 76 Y HA -0.121 4.429 4.550 -0.000 0.000 0.289 76 Y C 1.904 177.796 175.900 -0.013 0.000 1.127 76 Y CA 1.225 59.176 58.100 -0.248 0.000 1.131 76 Y CB 0.013 38.421 38.460 -0.087 0.000 0.995 76 Y HN -0.018 nan 8.280 nan 0.000 0.505 77 L N -0.140 121.017 121.223 -0.110 0.000 2.353 77 L HA -0.186 4.154 4.340 -0.000 0.000 0.220 77 L C 2.068 178.943 176.870 0.008 0.000 1.133 77 L CA 1.296 56.080 54.840 -0.093 0.000 0.798 77 L CB -0.700 41.365 42.059 0.010 0.000 0.922 77 L HN 0.332 nan 8.230 nan 0.000 0.445 78 T N -0.879 113.670 114.554 -0.008 0.000 2.770 78 T HA -0.083 4.267 4.350 -0.000 0.000 0.263 78 T C 0.959 175.646 174.700 -0.021 0.000 1.039 78 T CA 1.062 63.165 62.100 0.004 0.000 1.142 78 T CB -0.068 68.812 68.868 0.019 0.000 0.868 78 T HN 0.126 nan 8.240 nan 0.000 0.435 79 N N 0.916 119.607 118.700 -0.014 0.000 2.969 79 N HA 0.277 5.017 4.740 -0.000 0.000 0.230 79 N C -3.193 172.344 175.510 0.045 0.000 1.397 79 N CA -1.436 51.612 53.050 -0.003 0.000 0.762 79 N CB 1.184 39.689 38.487 0.030 0.000 1.495 79 N HN -0.053 nan 8.380 nan 0.000 0.583 83 Y N 1.507 121.908 120.300 0.168 0.000 2.220 83 Y HA 0.422 4.972 4.550 -0.000 0.000 0.291 83 Y C 0.257 176.273 175.900 0.193 0.000 1.129 83 Y CA 1.472 59.697 58.100 0.208 0.000 1.161 83 Y CB 0.519 39.190 38.460 0.352 0.000 0.997 83 Y HN 0.076 nan 8.280 nan 0.000 0.522 84 I N 2.183 122.937 120.570 0.306 0.000 2.668 84 I HA 0.265 4.435 4.170 -0.000 0.000 0.276 84 I C -2.595 173.619 176.117 0.162 0.000 1.139 84 I CA -1.991 59.413 61.300 0.175 0.000 1.133 84 I CB 1.114 39.281 38.000 0.279 0.000 1.327 84 I HN -0.087 nan 8.210 nan 0.000 0.520 85 P HA 0.115 nan 4.420 nan 0.000 0.261 85 P C 0.965 178.314 177.300 0.080 0.000 1.203 85 P CA 0.787 63.937 63.100 0.083 0.000 0.767 85 P CB 0.594 32.324 31.700 0.050 0.000 0.785 86 G N 1.688 110.544 108.800 0.093 0.000 2.184 86 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.206 86 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.206 86 G C 0.470 175.439 174.900 0.116 0.000 0.995 86 G CA -0.033 45.120 45.100 0.087 0.000 0.651 86 G HN 0.702 nan 8.290 nan 0.000 0.511 87 T N 0.929 115.577 114.554 0.157 0.000 2.930 87 T HA 0.407 4.757 4.350 -0.000 0.000 0.306 87 T C 1.677 176.480 174.700 0.173 0.000 1.045 87 T CA 0.963 63.184 62.100 0.202 0.000 1.134 87 T CB 0.455 69.500 68.868 0.296 0.000 0.961 87 T HN 0.583 nan 8.240 nan 0.000 0.545 88 K N 4.177 124.680 120.400 0.171 0.000 2.522 88 K HA 0.171 4.490 4.320 -0.000 0.000 0.194 88 K C 0.762 177.445 176.600 0.139 0.000 1.026 88 K CA -0.095 56.271 56.287 0.132 0.000 1.119 88 K CB -0.162 32.404 32.500 0.109 0.000 0.856 88 K HN 0.565 nan 8.250 nan 0.000 0.513 89 M N 2.113 121.822 119.600 0.182 0.000 2.194 89 M HA 0.180 4.659 4.480 -0.000 0.000 0.347 89 M C -0.696 175.692 176.300 0.147 0.000 1.439 89 M CA -0.074 55.330 55.300 0.174 0.000 1.131 89 M CB 0.805 33.553 32.600 0.248 0.000 1.733 89 M HN 0.239 nan 8.290 nan 0.000 0.467 90 A N 6.859 129.748 122.820 0.116 0.000 2.506 90 A HA 0.558 4.877 4.320 -0.000 0.000 0.320 90 A C -1.141 176.562 177.584 0.198 0.000 1.424 90 A CA -0.288 51.816 52.037 0.111 0.000 1.044 90 A CB -0.494 18.546 19.000 0.067 0.000 1.140 90 A HN 0.909 nan 8.150 nan 0.000 0.538 91 F N 1.784 121.718 119.950 -0.026 0.000 2.683 91 F HA 0.437 4.964 4.527 -0.000 0.000 0.333 91 F C 0.667 176.435 175.800 -0.054 0.000 1.160 91 F CA -0.107 57.863 58.000 -0.050 0.000 1.099 91 F CB 0.856 39.812 39.000 -0.073 0.000 1.344 91 F HN 0.515 nan 8.300 nan 0.000 0.534 92 A N 3.811 126.283 122.820 -0.580 0.000 1.898 92 A HA 0.518 4.838 4.320 -0.000 0.000 0.216 92 A C 1.163 178.424 177.584 -0.537 0.000 1.181 92 A CA 1.289 53.058 52.037 -0.447 0.000 0.620 92 A CB -0.967 17.817 19.000 -0.359 0.000 0.819 92 A HN 2.029 nan 8.150 nan 0.000 0.442 93 G N -2.434 105.703 108.800 -1.105 0.000 2.402 93 G HA2 0.174 4.134 3.960 -0.000 0.000 0.666 93 G HA3 0.174 4.134 3.960 -0.000 0.000 0.666 93 G C -0.777 173.931 174.900 -0.320 0.000 1.402 93 G CA -0.634 44.135 45.100 -0.553 0.000 0.920 93 G HN 0.528 nan 8.290 nan 0.000 0.651 94 L N 2.231 123.476 121.223 0.038 0.000 2.356 94 L HA 0.225 4.565 4.340 -0.000 0.000 0.282 94 L C 1.600 178.484 176.870 0.023 0.000 1.132 94 L CA -0.822 54.065 54.840 0.078 0.000 0.923 94 L CB 0.717 42.876 42.059 0.168 0.000 1.278 94 L HN 0.485 nan 8.230 nan 0.000 0.436 95 K N 1.479 121.867 120.400 -0.020 0.000 2.283 95 K HA -0.019 4.300 4.320 -0.000 0.000 0.202 95 K C 0.374 176.978 176.600 0.007 0.000 1.048 95 K CA 0.836 57.114 56.287 -0.014 0.000 0.948 95 K CB -0.038 32.441 32.500 -0.035 0.000 0.742 95 K HN 0.433 nan 8.250 nan 0.000 0.458 96 K N 1.772 122.182 120.400 0.016 0.000 2.227 96 K HA 0.035 4.354 4.320 -0.000 0.000 0.280 96 K C 1.218 177.839 176.600 0.034 0.000 1.041 96 K CA -0.182 56.118 56.287 0.021 0.000 0.905 96 K CB 1.076 33.587 32.500 0.018 0.000 1.068 96 K HN 0.137 nan 8.250 nan 0.000 0.470 97 E N 4.101 124.319 120.200 0.030 0.000 2.114 97 E HA -0.321 4.029 4.350 -0.000 0.000 0.199 97 E C 1.364 177.988 176.600 0.039 0.000 1.008 97 E CA 1.360 57.782 56.400 0.037 0.000 0.810 97 E CB -0.050 29.665 29.700 0.025 0.000 0.739 97 E HN 0.481 nan 8.360 nan 0.000 0.456 98 K N 1.295 121.709 120.400 0.025 0.000 2.217 98 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 98 K C 1.138 177.763 176.600 0.043 0.000 1.051 98 K CA 1.559 57.857 56.287 0.019 0.000 0.952 98 K CB -0.033 32.470 32.500 0.005 0.000 0.736 98 K HN 0.020 nan 8.250 nan 0.000 0.453 99 D N 2.185 122.616 120.400 0.052 0.000 2.084 99 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 99 D C 2.202 178.562 176.300 0.101 0.000 0.990 99 D CA 1.880 55.921 54.000 0.069 0.000 0.826 99 D CB -0.169 40.670 40.800 0.065 0.000 0.971 99 D HN 0.522 nan 8.370 nan 0.000 0.453 100 R N 0.687 121.254 120.500 0.112 0.000 2.148 100 R HA 0.026 4.366 4.340 -0.000 0.000 0.227 100 R C 1.715 178.138 176.300 0.205 0.000 1.103 100 R CA 1.145 57.334 56.100 0.148 0.000 0.983 100 R CB -0.618 29.764 30.300 0.136 0.000 0.874 100 R HN 0.229 nan 8.270 nan 0.000 0.451 101 N N 0.849 119.659 118.700 0.183 0.000 2.106 101 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 101 N C 1.065 176.699 175.510 0.207 0.000 1.029 101 N CA 1.339 54.515 53.050 0.209 0.000 0.848 101 N CB -0.074 38.409 38.487 -0.006 0.000 1.007 101 N HN 0.267 nan 8.380 nan 0.000 0.423 102 D N 0.956 121.432 120.400 0.127 0.000 2.144 102 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 102 D C 2.024 178.426 176.300 0.170 0.000 0.984 102 D CA 0.613 54.684 54.000 0.118 0.000 0.834 102 D CB -0.176 40.670 40.800 0.076 0.000 0.955 102 D HN 0.175 nan 8.370 nan 0.000 0.465 103 L N 0.966 122.301 121.223 0.186 0.000 2.027 103 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 103 L C 2.163 179.188 176.870 0.257 0.000 1.074 103 L CA 1.265 56.244 54.840 0.232 0.000 0.745 103 L CB -0.476 41.706 42.059 0.205 0.000 0.898 103 L HN -0.081 nan 8.230 nan 0.000 0.433 104 I N -0.802 119.909 120.570 0.235 0.000 2.361 104 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 104 I C 2.151 178.321 176.117 0.089 0.000 1.133 104 I CA 1.416 62.820 61.300 0.173 0.000 1.413 104 I CB -0.708 37.355 38.000 0.106 0.000 1.073 104 I HN 0.306 nan 8.210 nan 0.000 0.424 105 T N 0.186 114.865 114.554 0.208 0.000 2.674 105 T HA -0.267 4.083 4.350 -0.000 0.000 0.265 105 T C 1.805 176.535 174.700 0.050 0.000 1.039 105 T CA 1.821 64.008 62.100 0.146 0.000 1.150 105 T CB -0.510 68.452 68.868 0.158 0.000 0.864 105 T HN 0.411 nan 8.240 nan 0.000 0.427 106 Y N 1.511 121.815 120.300 0.007 0.000 2.181 106 Y HA -0.122 4.428 4.550 -0.000 0.000 0.288 106 Y C 2.290 178.136 175.900 -0.091 0.000 1.146 106 Y CA 1.250 59.326 58.100 -0.041 0.000 1.164 106 Y CB -0.520 37.921 38.460 -0.031 0.000 0.982 106 Y HN 0.133 nan 8.280 nan 0.000 0.515 107 M N -0.479 118.974 119.600 -0.245 0.000 2.065 107 M HA -0.262 4.218 4.480 -0.000 0.000 0.259 107 M C 2.056 178.215 176.300 -0.236 0.000 1.069 107 M CA 2.468 57.601 55.300 -0.278 0.000 1.110 107 M CB -0.710 31.963 32.600 0.123 0.000 1.328 107 M HN 0.220 nan 8.290 nan 0.000 0.405 108 T N 0.552 114.926 114.554 -0.300 0.000 2.737 108 T HA -0.138 4.211 4.350 -0.000 0.000 0.269 108 T C 1.809 176.315 174.700 -0.322 0.000 1.040 108 T CA 1.117 62.919 62.100 -0.497 0.000 1.142 108 T CB -0.129 68.364 68.868 -0.624 0.000 0.861 108 T HN 0.205 nan 8.240 nan 0.000 0.456 109 K N 1.682 121.899 120.400 -0.305 0.000 2.007 109 K HA 0.219 4.539 4.320 -0.000 0.000 0.206 109 K C 2.532 178.959 176.600 -0.288 0.000 1.047 109 K CA 1.308 57.444 56.287 -0.253 0.000 0.937 109 K CB -1.084 31.299 32.500 -0.195 0.000 0.718 109 K HN 0.365 nan 8.250 nan 0.000 0.438 110 A N 1.201 123.743 122.820 -0.465 0.000 2.119 110 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 110 A C 2.281 179.664 177.584 -0.334 0.000 1.153 110 A CA 1.568 53.366 52.037 -0.398 0.000 0.692 110 A CB -0.468 18.130 19.000 -0.670 0.000 0.799 110 A HN 0.274 nan 8.150 nan 0.000 0.458 111 A N 0.757 123.350 122.820 -0.378 0.000 1.873 111 A HA 0.013 4.333 4.320 -0.000 0.000 0.215 111 A C 1.527 178.682 177.584 -0.715 0.000 1.186 111 A CA 1.464 53.242 52.037 -0.431 0.000 0.616 111 A CB -0.367 18.597 19.000 -0.059 0.000 0.823 111 A HN 0.702 nan 8.150 nan 0.000 0.442 112 K N 0.000 120.171 120.400 -0.381 0.000 2.780 112 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 112 K CA 0.000 56.135 56.287 -0.253 0.000 0.838 112 K CB 0.000 32.422 32.500 -0.129 0.000 1.064 112 K HN 0.000 nan 8.250 nan 0.000 0.543