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 3bdx_1_A DATA FIRST_RESID 1 DATA SEQUENCE NFMLTQSHSV SESPGKTVTI ScTRSSGSIA SNYVQWYQQR PGSSPTTVIY DATA SEQUENCE EDNQRPSGVP DRFSGSIDSS SNSASLTISG LKTEDEADYY cQSYDSSNHV DATA SEQUENCE VFGGGTKLTV L 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.533 175.510 0.038 0.000 1.280 1 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 1 N CB 0.000 38.494 38.487 0.012 0.000 1.341 2 F N 0.027 119.989 119.950 0.021 0.000 2.697 2 F HA 0.790 5.317 4.527 -0.000 0.000 0.386 2 F C -0.070 175.740 175.800 0.016 0.000 1.154 2 F CA -1.234 56.776 58.000 0.016 0.000 1.108 2 F CB 0.766 39.772 39.000 0.010 0.000 1.429 2 F HN -0.103 nan 8.300 nan 0.000 0.509 3 M N 0.994 120.770 119.600 0.294 0.000 2.572 3 M HA 0.661 5.140 4.480 -0.000 0.000 0.299 3 M C -2.268 174.196 176.300 0.273 0.000 1.205 3 M CA -0.753 54.636 55.300 0.150 0.000 0.876 3 M CB 2.680 35.331 32.600 0.086 0.000 1.728 3 M HN 0.656 nan 8.290 nan 0.000 0.458 4 L N 2.358 123.687 121.223 0.176 0.000 2.298 4 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 4 L C -0.742 176.194 176.870 0.110 0.000 1.013 4 L CA -0.392 54.541 54.840 0.154 0.000 0.824 4 L CB 2.014 44.144 42.059 0.118 0.000 1.221 4 L HN 0.840 nan 8.230 nan 0.000 0.418 5 T N 2.757 117.369 114.554 0.096 0.000 2.779 5 T HA 0.445 4.795 4.350 -0.000 0.000 0.280 5 T C -0.276 174.474 174.700 0.083 0.000 0.987 5 T CA -0.624 61.529 62.100 0.088 0.000 0.966 5 T CB 1.656 70.570 68.868 0.077 0.000 0.933 5 T HN 0.481 nan 8.240 nan 0.000 0.442 6 Q N 1.144 120.999 119.800 0.092 0.000 2.252 6 Q HA 0.594 4.934 4.340 -0.000 0.000 0.256 6 Q C -0.095 175.934 176.000 0.048 0.000 1.020 6 Q CA -1.100 54.765 55.803 0.103 0.000 0.913 6 Q CB 0.979 29.808 28.738 0.151 0.000 1.286 6 Q HN 0.545 nan 8.270 nan 0.000 0.480 7 S N 1.294 117.005 115.700 0.018 0.000 2.566 7 S HA -0.011 4.458 4.470 -0.000 0.000 0.280 7 S C 0.038 174.584 174.600 -0.091 0.000 1.343 7 S CA -0.370 57.748 58.200 -0.136 0.000 1.036 7 S CB -0.086 63.037 63.200 -0.129 0.000 0.866 7 S HN 0.509 nan 8.310 nan 0.000 0.526 8 H N -0.127 118.972 119.070 0.049 0.000 2.603 8 H HA 0.309 4.865 4.556 -0.000 0.000 0.370 8 H C 0.102 175.452 175.328 0.036 0.000 1.225 8 H CA -0.816 55.257 56.048 0.041 0.000 1.410 8 H CB 0.086 29.867 29.762 0.032 0.000 1.495 8 H HN 0.452 nan 8.280 nan 0.000 0.602 9 S N 0.474 116.304 115.700 0.216 0.000 2.643 9 S HA 0.045 4.514 4.470 -0.000 0.000 0.310 9 S C 0.124 174.816 174.600 0.153 0.000 1.253 9 S CA -0.142 58.141 58.200 0.138 0.000 1.047 9 S CB 0.028 63.283 63.200 0.091 0.000 0.767 9 S HN 0.419 nan 8.310 nan 0.000 0.498 10 V N 2.551 122.525 119.914 0.099 0.000 2.823 10 V HA 0.666 4.786 4.120 -0.000 0.000 0.312 10 V C -0.119 176.002 176.094 0.045 0.000 1.072 10 V CA -0.779 61.566 62.300 0.074 0.000 0.937 10 V CB 2.408 34.253 31.823 0.037 0.000 1.013 10 V HN 0.814 nan 8.190 nan 0.000 0.430 11 S N 1.964 117.683 115.700 0.031 0.000 2.536 11 S HA 0.851 5.321 4.470 -0.000 0.000 0.287 11 S C -0.868 173.734 174.600 0.004 0.000 1.101 11 S CA -0.558 57.654 58.200 0.019 0.000 0.950 11 S CB 2.245 65.455 63.200 0.018 0.000 1.056 11 S HN 0.871 nan 8.310 nan 0.000 0.481 12 E N 0.302 120.500 120.200 -0.004 0.000 2.439 12 E HA 0.584 4.934 4.350 -0.000 0.000 0.279 12 E C -1.443 175.148 176.600 -0.016 0.000 1.077 12 E CA -0.463 55.927 56.400 -0.016 0.000 0.849 12 E CB 1.515 31.194 29.700 -0.034 0.000 1.408 12 E HN 0.477 nan 8.360 nan 0.000 0.457 13 S N 1.573 117.261 115.700 -0.021 0.000 2.617 13 S HA 0.625 5.095 4.470 -0.000 0.000 0.283 13 S C -2.474 172.111 174.600 -0.026 0.000 1.189 13 S CA -1.186 57.003 58.200 -0.018 0.000 1.036 13 S CB 1.252 64.443 63.200 -0.016 0.000 1.014 13 S HN 0.351 nan 8.310 nan 0.000 0.522 14 P HA 0.178 nan 4.420 nan 0.000 0.268 14 P C 1.007 178.288 177.300 -0.032 0.000 1.208 14 P CA 1.000 64.086 63.100 -0.024 0.000 0.777 14 P CB 0.205 31.897 31.700 -0.013 0.000 0.875 15 G N 0.141 108.916 108.800 -0.042 0.000 2.245 15 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.264 15 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.264 15 G C 0.532 175.399 174.900 -0.055 0.000 0.985 15 G CA 0.740 45.813 45.100 -0.045 0.000 0.625 15 G HN 0.608 nan 8.290 nan 0.000 0.536 16 K N 0.456 120.822 120.400 -0.058 0.000 2.318 16 K HA 0.702 5.022 4.320 -0.000 0.000 0.243 16 K C 0.315 176.861 176.600 -0.090 0.000 1.047 16 K CA 0.413 56.663 56.287 -0.063 0.000 0.937 16 K CB 0.436 32.904 32.500 -0.053 0.000 1.225 16 K HN 0.080 nan 8.250 nan 0.000 0.506 17 T N 0.550 115.049 114.554 -0.092 0.000 2.824 17 T HA 0.536 4.886 4.350 -0.000 0.000 0.282 17 T C -1.265 173.361 174.700 -0.123 0.000 0.993 17 T CA -0.754 61.274 62.100 -0.120 0.000 0.967 17 T CB 1.134 69.938 68.868 -0.106 0.000 0.960 17 T HN 0.418 nan 8.240 nan 0.000 0.441 18 V N 0.856 120.671 119.914 -0.165 0.000 3.102 18 V HA 0.980 5.100 4.120 -0.000 0.000 0.312 18 V C -0.948 175.025 176.094 -0.201 0.000 1.135 18 V CA -0.613 61.590 62.300 -0.161 0.000 1.022 18 V CB 2.426 34.151 31.823 -0.162 0.000 1.056 18 V HN 0.812 nan 8.190 nan 0.000 0.436 19 T N 4.240 118.689 114.554 -0.175 0.000 2.991 19 T HA 0.628 4.978 4.350 -0.000 0.000 0.303 19 T C -0.669 173.928 174.700 -0.172 0.000 1.015 19 T CA -0.090 61.893 62.100 -0.194 0.000 1.007 19 T CB 1.090 69.875 68.868 -0.138 0.000 1.034 19 T HN 0.719 nan 8.240 nan 0.000 0.446 20 I N 2.403 122.835 120.570 -0.230 0.000 2.377 20 I HA 0.460 4.629 4.170 -0.000 0.000 0.293 20 I C 0.356 176.467 176.117 -0.010 0.000 0.987 20 I CA -0.496 60.729 61.300 -0.125 0.000 1.185 20 I CB 1.767 39.681 38.000 -0.143 0.000 1.341 20 I HN 0.516 nan 8.210 nan 0.000 0.455 21 S N 4.176 119.933 115.700 0.095 0.000 2.681 21 S HA 0.553 5.023 4.470 -0.000 0.000 0.299 21 S C -0.936 173.832 174.600 0.280 0.000 1.113 21 S CA -0.583 57.726 58.200 0.183 0.000 1.013 21 S CB 2.029 65.270 63.200 0.069 0.000 1.076 21 S HN 0.760 nan 8.310 nan 0.000 0.534 22 c N 2.562 121.313 118.600 0.251 0.000 2.727 22 c HA 0.626 5.196 4.570 -0.000 0.000 0.369 22 c C -0.485 173.656 174.090 0.086 0.000 1.067 22 c CA -0.300 56.117 56.329 0.146 0.000 1.273 22 c CB -0.342 42.193 42.510 0.042 0.000 1.778 22 c HN 0.832 nan 8.230 nan 0.000 0.467 23 T N 4.795 119.388 114.554 0.064 0.000 2.859 23 T HA 0.491 4.841 4.350 -0.000 0.000 0.281 23 T C -0.283 174.441 174.700 0.040 0.000 1.005 23 T CA -0.332 61.793 62.100 0.042 0.000 1.025 23 T CB 1.159 70.050 68.868 0.038 0.000 0.977 23 T HN 0.798 nan 8.240 nan 0.000 0.458 24 R N 1.806 122.306 120.500 0.001 0.000 2.254 24 R HA 0.302 4.641 4.340 -0.000 0.000 0.318 24 R C 1.707 178.008 176.300 0.001 0.000 1.031 24 R CA -0.136 55.951 56.100 -0.022 0.000 0.905 24 R CB 0.515 30.691 30.300 -0.207 0.000 1.050 24 R HN 0.792 nan 8.270 nan 0.000 0.456 25 S N 2.425 118.174 115.700 0.082 0.000 2.359 25 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 25 S C 0.608 175.231 174.600 0.039 0.000 1.035 25 S CA 1.074 59.320 58.200 0.076 0.000 1.018 25 S CB -0.170 63.104 63.200 0.122 0.000 0.876 25 S HN 0.696 nan 8.310 nan 0.000 0.448 26 S N -1.160 114.555 115.700 0.025 0.000 2.607 26 S HA 0.708 5.177 4.470 -0.000 0.000 0.273 26 S C 0.024 174.553 174.600 -0.118 0.000 1.148 26 S CA -0.324 57.868 58.200 -0.013 0.000 0.833 26 S CB 1.072 64.298 63.200 0.044 0.000 1.130 26 S HN 1.909 nan 8.310 nan 0.000 0.470 27 G N 0.600 109.340 108.800 -0.101 0.000 2.758 27 G HA2 0.120 4.080 3.960 -0.000 0.000 0.686 27 G HA3 0.120 4.080 3.960 -0.000 0.000 0.686 27 G C -0.279 174.511 174.900 -0.184 0.000 1.389 27 G CA -0.351 44.660 45.100 -0.148 0.000 0.845 27 G HN 1.770 nan 8.290 nan 0.000 0.572 28 S N -0.467 115.140 115.700 -0.155 0.000 2.489 28 S HA 0.390 4.859 4.470 -0.000 0.000 0.277 28 S C 1.721 176.217 174.600 -0.173 0.000 1.230 28 S CA 0.211 58.330 58.200 -0.135 0.000 1.053 28 S CB 0.855 64.001 63.200 -0.090 0.000 0.955 28 S HN 1.530 nan 8.310 nan 0.000 0.488 29 I N 5.586 126.064 120.570 -0.153 0.000 2.399 29 I HA -0.104 4.066 4.170 -0.000 0.000 0.254 29 I C 1.891 177.952 176.117 -0.093 0.000 1.146 29 I CA 1.933 63.149 61.300 -0.139 0.000 1.412 29 I CB -0.299 37.654 38.000 -0.078 0.000 1.076 29 I HN 0.781 nan 8.210 nan 0.000 0.432 30 A N -1.315 121.459 122.820 -0.077 0.000 2.370 30 A HA 0.174 4.494 4.320 -0.000 0.000 0.238 30 A C 2.068 179.591 177.584 -0.101 0.000 1.289 30 A CA 0.660 52.658 52.037 -0.065 0.000 0.885 30 A CB -0.576 18.398 19.000 -0.044 0.000 0.961 30 A HN 0.388 nan 8.150 nan 0.000 0.499 31 S N 0.063 115.697 115.700 -0.110 0.000 2.446 31 S HA 0.060 4.530 4.470 -0.000 0.000 0.225 31 S C 0.345 174.872 174.600 -0.122 0.000 1.016 31 S CA 0.434 58.567 58.200 -0.111 0.000 0.943 31 S CB -0.069 63.070 63.200 -0.101 0.000 0.786 31 S HN 0.725 nan 8.310 nan 0.000 0.508 32 N N -0.641 118.001 118.700 -0.096 0.000 2.331 32 N HA 0.413 5.153 4.740 -0.000 0.000 0.280 32 N C -1.617 173.910 175.510 0.028 0.000 1.155 32 N CA -0.649 52.374 53.050 -0.045 0.000 0.822 32 N CB 0.882 39.453 38.487 0.140 0.000 1.619 32 N HN -0.060 nan 8.380 nan 0.000 0.476 33 Y N 0.125 120.518 120.300 0.154 0.000 2.652 33 Y HA 0.158 4.707 4.550 -0.001 0.000 0.344 33 Y C 0.457 176.423 175.900 0.111 0.000 1.254 33 Y CA -0.134 58.049 58.100 0.139 0.000 1.480 33 Y CB 0.394 38.959 38.460 0.175 0.000 1.345 33 Y HN 0.104 nan 8.280 nan 0.000 0.617 34 V N 3.630 123.687 119.914 0.239 0.000 2.495 34 V HA 0.393 4.513 4.120 -0.000 0.000 0.298 34 V C -0.533 175.547 176.094 -0.024 0.000 1.031 34 V CA -0.928 61.389 62.300 0.027 0.000 0.871 34 V CB 1.562 33.375 31.823 -0.017 0.000 0.988 34 V HN 0.603 nan 8.190 nan 0.000 0.432 35 Q N 2.354 122.046 119.800 -0.179 0.000 2.301 35 Q HA 0.636 4.976 4.340 -0.000 0.000 0.267 35 Q C -1.482 174.258 176.000 -0.433 0.000 1.035 35 Q CA -0.242 55.433 55.803 -0.212 0.000 0.856 35 Q CB 2.366 30.976 28.738 -0.214 0.000 1.337 35 Q HN 0.694 nan 8.270 nan 0.000 0.450 36 W N 1.093 122.210 121.300 -0.305 0.000 2.785 36 W HA 0.597 5.257 4.660 -0.001 0.000 0.333 36 W C -1.149 175.153 176.519 -0.360 0.000 1.062 36 W CA -0.372 56.886 57.345 -0.145 0.000 1.233 36 W CB 1.235 30.715 29.460 0.034 0.000 1.413 36 W HN 0.493 nan 8.180 nan 0.000 0.489 37 Y N 1.167 121.758 120.300 0.486 0.000 2.462 37 Y HA 0.361 4.910 4.550 -0.000 0.000 0.346 37 Y C -0.072 175.999 175.900 0.285 0.000 0.976 37 Y CA -1.362 56.947 58.100 0.348 0.000 1.044 37 Y CB 2.107 40.775 38.460 0.347 0.000 1.230 37 Y HN 0.291 nan 8.280 nan 0.000 0.455 38 Q N 2.903 122.840 119.800 0.229 0.000 2.293 38 Q HA 0.349 4.688 4.340 -0.000 0.000 0.261 38 Q C -1.319 174.659 176.000 -0.036 0.000 0.960 38 Q CA -0.813 54.900 55.803 -0.151 0.000 0.882 38 Q CB 1.540 30.221 28.738 -0.095 0.000 1.275 38 Q HN 0.811 nan 8.270 nan 0.000 0.445 39 Q N 4.438 124.172 119.800 -0.110 0.000 2.464 39 Q HA 0.320 4.659 4.340 -0.000 0.000 0.256 39 Q C -1.114 174.864 176.000 -0.036 0.000 1.020 39 Q CA -0.444 55.365 55.803 0.009 0.000 0.716 39 Q CB 0.984 29.813 28.738 0.152 0.000 1.230 39 Q HN 0.613 nan 8.270 nan 0.000 0.494 40 R N 2.814 123.299 120.500 -0.024 0.000 2.679 40 R HA 0.287 4.626 4.340 -0.000 0.000 0.269 40 R C -2.252 174.053 176.300 0.008 0.000 1.076 40 R CA -1.583 54.514 56.100 -0.006 0.000 1.160 40 R CB -0.056 30.251 30.300 0.013 0.000 1.054 40 R HN 0.453 nan 8.270 nan 0.000 0.507 41 P HA -0.101 nan 4.420 nan 0.000 0.261 41 P C 0.138 177.444 177.300 0.010 0.000 1.165 41 P CA 1.101 64.210 63.100 0.015 0.000 0.759 41 P CB 0.317 32.028 31.700 0.018 0.000 0.772 42 G N 1.677 110.481 108.800 0.006 0.000 2.379 42 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.297 42 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.297 42 G C 0.308 175.206 174.900 -0.003 0.000 1.004 42 G CA 0.576 45.675 45.100 -0.001 0.000 0.921 42 G HN 0.719 nan 8.290 nan 0.000 0.511 43 S N -1.558 114.141 115.700 -0.003 0.000 2.667 43 S HA 0.844 5.314 4.470 -0.000 0.000 0.292 43 S C 0.328 174.921 174.600 -0.012 0.000 1.126 43 S CA 0.317 58.515 58.200 -0.004 0.000 0.881 43 S CB 1.558 64.761 63.200 0.005 0.000 1.132 43 S HN 1.419 nan 8.310 nan 0.000 0.492 44 S N 1.728 117.421 115.700 -0.012 0.000 2.617 44 S HA 0.668 5.138 4.470 -0.000 0.000 0.283 44 S C -3.001 171.597 174.600 -0.003 0.000 1.189 44 S CA -1.261 56.923 58.200 -0.026 0.000 1.036 44 S CB 0.582 63.765 63.200 -0.028 0.000 1.014 44 S HN 0.465 nan 8.310 nan 0.000 0.522 45 P HA 0.207 nan 4.420 nan 0.000 0.267 45 P C -0.344 177.042 177.300 0.143 0.000 1.209 45 P CA 0.093 63.222 63.100 0.048 0.000 0.763 45 P CB 0.420 32.055 31.700 -0.108 0.000 0.816 46 T N -0.462 114.225 114.554 0.222 0.000 2.876 46 T HA 0.437 4.787 4.350 -0.000 0.000 0.289 46 T C -0.197 174.661 174.700 0.263 0.000 1.014 46 T CA -0.725 61.500 62.100 0.209 0.000 0.986 46 T CB 0.674 69.597 68.868 0.090 0.000 1.021 46 T HN 0.077 nan 8.240 nan 0.000 0.458 47 T N 2.584 117.254 114.554 0.193 0.000 2.870 47 T HA 0.354 4.703 4.350 -0.000 0.000 0.300 47 T C 1.613 176.302 174.700 -0.018 0.000 0.989 47 T CA -0.176 61.937 62.100 0.021 0.000 1.139 47 T CB 0.847 69.723 68.868 0.013 0.000 0.920 47 T HN 0.821 nan 8.240 nan 0.000 0.537 48 V N 0.851 120.738 119.914 -0.045 0.000 3.570 48 V HA 0.542 4.662 4.120 -0.000 0.000 0.257 48 V C 0.140 176.211 176.094 -0.039 0.000 1.272 48 V CA 0.085 62.295 62.300 -0.149 0.000 1.079 48 V CB -0.170 31.486 31.823 -0.279 0.000 0.829 48 V HN 0.634 nan 8.190 nan 0.000 0.454 49 I N 1.098 121.702 120.570 0.056 0.000 2.722 49 I HA 0.616 4.786 4.170 -0.000 0.000 0.292 49 I C -0.989 175.190 176.117 0.104 0.000 1.267 49 I CA -0.680 60.663 61.300 0.072 0.000 1.036 49 I CB 2.469 40.559 38.000 0.150 0.000 1.281 49 I HN 0.376 nan 8.210 nan 0.000 0.423 50 Y N 1.655 121.937 120.300 -0.030 0.000 2.609 50 Y HA 0.698 5.248 4.550 -0.000 0.000 0.342 50 Y C -0.136 175.699 175.900 -0.107 0.000 1.058 50 Y CA -1.595 56.462 58.100 -0.071 0.000 1.055 50 Y CB 1.173 39.584 38.460 -0.081 0.000 1.292 50 Y HN 0.646 nan 8.280 nan 0.000 0.476 51 E N 2.712 122.878 120.200 -0.056 0.000 2.210 51 E HA -0.303 4.047 4.350 -0.000 0.000 0.201 51 E C -0.394 176.070 176.600 -0.226 0.000 1.339 51 E CA 1.005 57.111 56.400 -0.490 0.000 0.699 51 E CB -1.131 28.155 29.700 -0.689 0.000 1.126 51 E HN 0.840 nan 8.360 nan 0.000 0.355 52 D N -1.378 119.042 120.400 0.034 0.000 3.624 52 D HA -0.288 4.352 4.640 -0.000 0.000 0.198 52 D C 0.766 177.099 176.300 0.054 0.000 1.553 52 D CA 2.457 56.523 54.000 0.110 0.000 2.254 52 D CB -1.170 39.726 40.800 0.161 0.000 1.308 52 D HN 0.650 nan 8.370 nan 0.000 0.404 53 N N -0.431 118.228 118.700 -0.067 0.000 2.142 53 N HA 0.016 4.756 4.740 -0.000 0.000 0.233 53 N C -0.677 174.713 175.510 -0.201 0.000 1.335 53 N CA -0.099 52.899 53.050 -0.087 0.000 0.837 53 N CB 0.234 38.693 38.487 -0.046 0.000 1.238 53 N HN 0.050 nan 8.380 nan 0.000 0.501 54 Q N 1.102 120.648 119.800 -0.424 0.000 2.279 54 Q HA 0.296 4.636 4.340 -0.000 0.000 0.256 54 Q C -0.241 175.414 176.000 -0.575 0.000 0.937 54 Q CA 0.105 55.520 55.803 -0.646 0.000 0.933 54 Q CB 1.752 29.734 28.738 -1.260 0.000 1.189 54 Q HN 0.268 nan 8.270 nan 0.000 0.417 55 R N 3.499 123.853 120.500 -0.243 0.000 2.254 55 R HA 0.372 4.711 4.340 -0.000 0.000 0.318 55 R C -1.958 174.391 176.300 0.081 0.000 1.031 55 R CA -1.545 54.519 56.100 -0.060 0.000 0.905 55 R CB 0.642 30.933 30.300 -0.015 0.000 1.050 55 R HN 0.411 nan 8.270 nan 0.000 0.456 56 P HA 0.003 nan 4.420 nan 0.000 0.274 56 P C -0.574 176.787 177.300 0.102 0.000 1.237 56 P CA -0.434 62.814 63.100 0.247 0.000 0.793 56 P CB 0.854 32.657 31.700 0.172 0.000 0.977 57 S N -0.053 115.695 115.700 0.080 0.000 2.546 57 S HA 0.342 4.812 4.470 -0.000 0.000 0.290 57 S C 1.273 175.893 174.600 0.032 0.000 1.290 57 S CA 0.459 58.687 58.200 0.047 0.000 1.069 57 S CB -0.395 62.827 63.200 0.037 0.000 0.846 57 S HN 0.997 nan 8.310 nan 0.000 0.495 58 G N 1.717 110.532 108.800 0.026 0.000 2.376 58 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.208 58 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.208 58 G C -0.022 174.885 174.900 0.012 0.000 1.032 58 G CA -0.250 44.862 45.100 0.019 0.000 0.641 58 G HN 1.198 nan 8.290 nan 0.000 0.503 59 V N 5.146 125.058 119.914 -0.003 0.000 2.439 59 V HA 0.405 4.525 4.120 -0.000 0.000 0.271 59 V C -0.912 175.208 176.094 0.043 0.000 1.040 59 V CA -0.917 61.358 62.300 -0.042 0.000 1.002 59 V CB 0.968 32.716 31.823 -0.126 0.000 1.000 59 V HN 0.394 nan 8.190 nan 0.000 0.477 60 P HA 0.041 nan 4.420 nan 0.000 0.269 60 P C 0.106 177.517 177.300 0.186 0.000 1.217 60 P CA -0.164 63.026 63.100 0.150 0.000 0.783 60 P CB 0.654 32.461 31.700 0.178 0.000 0.898 61 D N 1.239 121.701 120.400 0.105 0.000 2.348 61 D HA -0.088 4.552 4.640 -0.000 0.000 0.248 61 D C 1.087 177.417 176.300 0.051 0.000 1.142 61 D CA 0.407 54.451 54.000 0.074 0.000 0.904 61 D CB -0.367 40.451 40.800 0.031 0.000 0.901 61 D HN 0.336 nan 8.370 nan 0.000 0.523 62 R N -0.751 119.791 120.500 0.070 0.000 2.200 62 R HA 0.109 4.449 4.340 -0.000 0.000 0.208 62 R C 0.024 176.189 176.300 -0.225 0.000 1.033 62 R CA 0.275 56.316 56.100 -0.097 0.000 1.000 62 R CB 0.020 30.220 30.300 -0.168 0.000 0.906 62 R HN 0.134 nan 8.270 nan 0.000 0.462 63 F N 0.902 120.806 119.950 -0.076 0.000 2.408 63 F HA 0.225 4.752 4.527 -0.001 0.000 0.344 63 F C 0.415 176.143 175.800 -0.121 0.000 1.112 63 F CA -0.681 57.250 58.000 -0.115 0.000 1.096 63 F CB 1.625 40.576 39.000 -0.082 0.000 1.129 63 F HN -0.169 nan 8.300 nan 0.000 0.486 64 S N 1.144 116.832 115.700 -0.021 0.000 2.575 64 S HA 0.834 5.304 4.470 -0.000 0.000 0.278 64 S C -0.558 173.977 174.600 -0.109 0.000 1.139 64 S CA -0.919 57.247 58.200 -0.056 0.000 0.954 64 S CB 1.470 64.627 63.200 -0.071 0.000 1.054 64 S HN 0.911 nan 8.310 nan 0.000 0.483 65 G N 1.080 109.840 108.800 -0.067 0.000 2.400 65 G HA2 0.708 4.667 3.960 -0.000 0.000 0.333 65 G HA3 0.708 4.667 3.960 -0.000 0.000 0.333 65 G C -0.511 174.392 174.900 0.006 0.000 1.143 65 G CA -0.646 44.432 45.100 -0.037 0.000 0.914 65 G HN 1.463 nan 8.290 nan 0.000 0.480 66 S N 0.200 115.929 115.700 0.048 0.000 2.596 66 S HA 0.752 5.222 4.470 -0.000 0.000 0.270 66 S C -1.211 173.447 174.600 0.097 0.000 1.155 66 S CA -0.876 57.354 58.200 0.050 0.000 0.827 66 S CB 1.958 65.165 63.200 0.012 0.000 1.130 66 S HN 0.476 nan 8.310 nan 0.000 0.467 67 I N 1.632 122.246 120.570 0.074 0.000 2.608 67 I HA 0.571 4.740 4.170 -0.000 0.000 0.295 67 I C -1.329 174.814 176.117 0.044 0.000 1.049 67 I CA -0.284 61.061 61.300 0.075 0.000 1.063 67 I CB 1.997 40.041 38.000 0.073 0.000 1.248 67 I HN 0.941 nan 8.210 nan 0.000 0.424 68 D N 2.843 123.266 120.400 0.038 0.000 2.421 68 D HA 0.324 4.963 4.640 -0.000 0.000 0.254 68 D C 0.431 176.738 176.300 0.011 0.000 1.238 68 D CA -0.197 53.816 54.000 0.021 0.000 0.919 68 D CB 1.480 42.292 40.800 0.020 0.000 1.152 68 D HN 0.313 nan 8.370 nan 0.000 0.552 69 S N 1.240 116.942 115.700 0.004 0.000 2.402 69 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 69 S C 1.973 176.567 174.600 -0.009 0.000 1.021 69 S CA 1.229 59.424 58.200 -0.007 0.000 0.974 69 S CB -0.054 63.139 63.200 -0.011 0.000 0.800 69 S HN 0.676 nan 8.310 nan 0.000 0.484 70 S N 1.215 116.912 115.700 -0.004 0.000 2.399 70 S HA -0.005 4.465 4.470 -0.000 0.000 0.231 70 S C 1.696 176.294 174.600 -0.004 0.000 1.022 70 S CA 1.277 59.474 58.200 -0.005 0.000 0.983 70 S CB -0.326 62.873 63.200 -0.002 0.000 0.803 70 S HN 0.339 nan 8.310 nan 0.000 0.480 71 S N 1.385 117.085 115.700 0.000 0.000 2.517 71 S HA 0.245 4.715 4.470 -0.000 0.000 0.214 71 S C 0.583 175.183 174.600 -0.000 0.000 0.991 71 S CA 0.278 58.480 58.200 0.003 0.000 0.906 71 S CB -0.483 62.723 63.200 0.010 0.000 0.789 71 S HN 0.661 nan 8.310 nan 0.000 0.513 72 N N 1.499 120.194 118.700 -0.008 0.000 2.747 72 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 72 N C -0.275 175.228 175.510 -0.012 0.000 1.107 72 N CA 0.788 53.824 53.050 -0.023 0.000 0.707 72 N CB -1.396 37.070 38.487 -0.035 0.000 1.054 72 N HN 0.563 nan 8.380 nan 0.000 0.555 73 S N -1.770 113.938 115.700 0.014 0.000 2.759 73 S HA 0.939 5.409 4.470 -0.000 0.000 0.310 73 S C -0.215 174.429 174.600 0.073 0.000 1.123 73 S CA -0.239 57.986 58.200 0.042 0.000 0.959 73 S CB 2.455 65.687 63.200 0.053 0.000 1.172 73 S HN 0.665 nan 8.310 nan 0.000 0.539 74 A N 0.316 123.218 122.820 0.136 0.000 2.498 74 A HA 0.861 5.181 4.320 -0.000 0.000 0.298 74 A C -0.647 177.163 177.584 0.376 0.000 1.075 74 A CA -0.738 51.441 52.037 0.236 0.000 0.714 74 A CB 1.667 20.800 19.000 0.222 0.000 1.299 74 A HN 0.846 nan 8.150 nan 0.000 0.407 75 S N -0.075 115.829 115.700 0.339 0.000 2.541 75 S HA 0.654 5.124 4.470 -0.000 0.000 0.280 75 S C -1.470 172.998 174.600 -0.221 0.000 1.112 75 S CA -0.434 57.847 58.200 0.134 0.000 0.925 75 S CB 1.592 64.799 63.200 0.012 0.000 1.067 75 S HN 1.090 nan 8.310 nan 0.000 0.479 76 L N 2.523 123.319 121.223 -0.712 0.000 2.325 76 L HA 0.709 5.049 4.340 -0.000 0.000 0.281 76 L C -0.709 175.828 176.870 -0.556 0.000 1.004 76 L CA 0.289 54.545 54.840 -0.973 0.000 0.823 76 L CB 1.471 42.450 42.059 -1.799 0.000 1.236 76 L HN 0.627 nan 8.230 nan 0.000 0.415 77 T N 6.694 121.014 114.554 -0.389 0.000 2.779 77 T HA 0.610 4.959 4.350 -0.000 0.000 0.280 77 T C -0.201 174.277 174.700 -0.368 0.000 0.987 77 T CA -0.053 61.857 62.100 -0.316 0.000 0.966 77 T CB 0.714 69.453 68.868 -0.214 0.000 0.933 77 T HN 0.451 nan 8.240 nan 0.000 0.442 78 I N 3.722 124.035 120.570 -0.429 0.000 2.405 78 I HA 0.297 4.466 4.170 -0.000 0.000 0.280 78 I C 0.536 176.416 176.117 -0.396 0.000 1.027 78 I CA -0.681 60.268 61.300 -0.585 0.000 1.161 78 I CB 1.131 38.714 38.000 -0.696 0.000 1.300 78 I HN 0.589 nan 8.210 nan 0.000 0.463 79 S N 3.474 118.973 115.700 -0.335 0.000 2.578 79 S HA 0.699 5.169 4.470 -0.000 0.000 0.283 79 S C 0.905 175.383 174.600 -0.203 0.000 1.195 79 S CA 0.085 58.154 58.200 -0.217 0.000 1.050 79 S CB 1.708 64.813 63.200 -0.159 0.000 1.012 79 S HN 1.099 nan 8.310 nan 0.000 0.511 80 G N 1.369 110.084 108.800 -0.142 0.000 2.160 80 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 80 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 80 G C -0.001 174.832 174.900 -0.112 0.000 1.022 80 G CA -0.098 44.938 45.100 -0.107 0.000 0.741 80 G HN 0.919 nan 8.290 nan 0.000 0.508 81 L N -0.488 120.655 121.223 -0.133 0.000 2.742 81 L HA -0.041 4.299 4.340 -0.000 0.000 0.297 81 L C 1.077 177.912 176.870 -0.059 0.000 1.238 81 L CA 1.198 55.969 54.840 -0.114 0.000 0.895 81 L CB 0.168 42.169 42.059 -0.096 0.000 1.166 81 L HN 0.342 nan 8.230 nan 0.000 0.494 82 K N 0.972 121.353 120.400 -0.032 0.000 2.352 82 K HA 0.320 4.640 4.320 -0.000 0.000 0.240 82 K C 0.914 177.529 176.600 0.025 0.000 1.017 82 K CA -0.237 56.053 56.287 0.004 0.000 0.851 82 K CB 1.720 34.235 32.500 0.025 0.000 1.261 82 K HN 0.619 nan 8.250 nan 0.000 0.451 83 T N -2.352 112.221 114.554 0.031 0.000 2.951 83 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 83 T C 1.334 176.071 174.700 0.061 0.000 1.073 83 T CA 1.075 63.199 62.100 0.040 0.000 1.134 83 T CB -0.183 68.703 68.868 0.031 0.000 0.884 83 T HN 0.736 nan 8.240 nan 0.000 0.479 84 E N 1.387 121.629 120.200 0.070 0.000 2.409 84 E HA -0.129 4.221 4.350 -0.000 0.000 0.198 84 E C 0.852 177.533 176.600 0.135 0.000 1.024 84 E CA 0.851 57.304 56.400 0.088 0.000 0.861 84 E CB -0.340 29.410 29.700 0.085 0.000 0.788 84 E HN 0.473 nan 8.360 nan 0.000 0.521 85 D N 1.608 122.099 120.400 0.152 0.000 2.355 85 D HA -0.050 4.590 4.640 -0.000 0.000 0.218 85 D C 0.154 176.615 176.300 0.267 0.000 1.004 85 D CA 0.355 54.502 54.000 0.246 0.000 0.880 85 D CB -0.017 40.874 40.800 0.152 0.000 0.911 85 D HN 0.360 nan 8.370 nan 0.000 0.528 86 E N 0.679 120.978 120.200 0.166 0.000 2.415 86 E HA 0.291 4.641 4.350 -0.000 0.000 0.260 86 E C -0.576 176.100 176.600 0.127 0.000 1.016 86 E CA -0.246 56.242 56.400 0.147 0.000 0.924 86 E CB 0.343 30.096 29.700 0.088 0.000 0.961 86 E HN 0.117 nan 8.360 nan 0.000 0.459 87 A N 4.487 127.390 122.820 0.138 0.000 2.456 87 A HA 0.300 4.620 4.320 -0.000 0.000 0.294 87 A C -1.658 175.887 177.584 -0.065 0.000 1.057 87 A CA -0.942 51.077 52.037 -0.030 0.000 0.623 87 A CB 1.001 19.873 19.000 -0.214 0.000 1.338 87 A HN 0.593 nan 8.150 nan 0.000 0.464 88 D N 0.241 120.537 120.400 -0.173 0.000 2.177 88 D HA 0.585 5.224 4.640 -0.000 0.000 0.247 88 D C -1.464 174.597 176.300 -0.398 0.000 1.063 88 D CA 0.753 54.641 54.000 -0.186 0.000 0.867 88 D CB 0.972 41.683 40.800 -0.149 0.000 1.168 88 D HN 0.347 nan 8.370 nan 0.000 0.445 89 Y N 1.206 121.430 120.300 -0.127 0.000 2.364 89 Y HA 0.353 4.903 4.550 -0.000 0.000 0.340 89 Y C -0.511 175.373 175.900 -0.027 0.000 0.975 89 Y CA -0.763 57.392 58.100 0.092 0.000 1.089 89 Y CB 1.247 39.842 38.460 0.225 0.000 1.192 89 Y HN 0.231 nan 8.280 nan 0.000 0.454 90 Y N 1.841 122.469 120.300 0.548 0.000 2.391 90 Y HA 0.520 5.070 4.550 -0.000 0.000 0.341 90 Y C 0.058 176.109 175.900 0.252 0.000 0.965 90 Y CA -1.436 56.933 58.100 0.449 0.000 1.067 90 Y CB 1.284 40.091 38.460 0.579 0.000 1.199 90 Y HN 0.735 nan 8.280 nan 0.000 0.450 91 c N 2.178 120.725 118.600 -0.088 0.000 2.351 91 c HA 0.850 5.420 4.570 -0.000 0.000 0.359 91 c C -0.487 173.366 174.090 -0.394 0.000 1.193 91 c CA -0.523 55.338 56.329 -0.780 0.000 2.270 91 c CB 1.385 43.134 42.510 -1.267 0.000 2.369 91 c HN 0.873 nan 8.230 nan 0.000 0.553 92 Q N 1.180 120.683 119.800 -0.495 0.000 2.435 92 Q HA 0.625 4.965 4.340 -0.000 0.000 0.282 92 Q C -1.270 174.491 176.000 -0.399 0.000 1.020 92 Q CA 0.119 55.595 55.803 -0.544 0.000 0.820 92 Q CB 2.390 30.602 28.738 -0.876 0.000 1.436 92 Q HN 1.046 nan 8.270 nan 0.000 0.395 93 S N 1.006 116.483 115.700 -0.371 0.000 2.843 93 S HA 0.791 5.261 4.470 -0.000 0.000 0.301 93 S C -1.873 172.495 174.600 -0.387 0.000 1.206 93 S CA -0.277 57.770 58.200 -0.255 0.000 0.875 93 S CB 0.900 64.123 63.200 0.039 0.000 1.248 93 S HN 0.489 nan 8.310 nan 0.000 0.555 94 Y N 1.203 121.598 120.300 0.158 0.000 2.570 94 Y HA 0.483 5.033 4.550 -0.000 0.000 0.345 94 Y C 0.171 176.222 175.900 0.252 0.000 1.014 94 Y CA -0.798 57.386 58.100 0.140 0.000 1.063 94 Y CB 1.119 39.623 38.460 0.073 0.000 1.272 94 Y HN 0.786 nan 8.280 nan 0.000 0.477 95 D N -1.191 119.418 120.400 0.349 0.000 2.564 95 D HA 0.236 4.876 4.640 -0.000 0.000 0.273 95 D C 0.698 177.097 176.300 0.164 0.000 1.192 95 D CA -0.482 53.726 54.000 0.346 0.000 1.080 95 D CB 0.480 41.404 40.800 0.207 0.000 1.160 95 D HN 0.431 nan 8.370 nan 0.000 0.607 96 S N -0.284 115.488 115.700 0.120 0.000 2.368 96 S HA -0.181 4.288 4.470 -0.000 0.000 0.226 96 S C 1.825 176.399 174.600 -0.044 0.000 1.044 96 S CA 1.803 60.024 58.200 0.035 0.000 1.062 96 S CB -0.687 62.536 63.200 0.039 0.000 0.931 96 S HN 0.569 nan 8.310 nan 0.000 0.440 97 S N 1.291 116.924 115.700 -0.112 0.000 2.607 97 S HA 0.143 4.612 4.470 -0.000 0.000 0.224 97 S C 0.486 174.794 174.600 -0.487 0.000 0.969 97 S CA 0.221 58.232 58.200 -0.316 0.000 0.927 97 S CB -0.543 62.397 63.200 -0.434 0.000 0.772 97 S HN 0.638 nan 8.310 nan 0.000 0.533 98 N N -0.088 118.472 118.700 -0.233 0.000 2.882 98 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 98 N C -0.687 174.856 175.510 0.054 0.000 1.079 98 N CA 0.248 53.231 53.050 -0.111 0.000 0.800 98 N CB -1.283 37.100 38.487 -0.173 0.000 1.124 98 N HN 0.610 nan 8.380 nan 0.000 0.557 99 H N -0.393 118.779 119.070 0.169 0.000 2.487 99 H HA 0.411 4.967 4.556 -0.000 0.000 0.333 99 H C 0.276 175.677 175.328 0.121 0.000 1.114 99 H CA -1.020 55.107 56.048 0.132 0.000 1.310 99 H CB 1.047 30.839 29.762 0.049 0.000 1.462 99 H HN -0.151 nan 8.280 nan 0.000 0.516 100 V N 3.704 123.735 119.914 0.195 0.000 2.763 100 V HA 0.025 4.145 4.120 -0.000 0.000 0.306 100 V C 0.122 176.153 176.094 -0.106 0.000 1.059 100 V CA 0.032 62.299 62.300 -0.055 0.000 1.138 100 V CB 0.821 32.613 31.823 -0.052 0.000 0.940 100 V HN 0.428 nan 8.190 nan 0.000 0.489 101 V N 4.865 124.637 119.914 -0.236 0.000 2.577 101 V HA 0.494 4.614 4.120 -0.000 0.000 0.303 101 V C -0.737 175.227 176.094 -0.216 0.000 1.042 101 V CA -0.514 61.650 62.300 -0.227 0.000 0.872 101 V CB 1.743 33.305 31.823 -0.436 0.000 0.998 101 V HN 0.654 nan 8.190 nan 0.000 0.423 102 F N 1.775 121.645 119.950 -0.133 0.000 2.492 102 F HA 0.773 5.300 4.527 -0.000 0.000 0.327 102 F C 1.034 176.828 175.800 -0.009 0.000 1.079 102 F CA -0.120 57.834 58.000 -0.076 0.000 0.967 102 F CB 2.007 40.932 39.000 -0.126 0.000 1.169 102 F HN 0.621 nan 8.300 nan 0.000 0.472 103 G N 0.692 109.665 108.800 0.289 0.000 2.562 103 G HA2 0.363 4.323 3.960 -0.000 0.000 0.275 103 G HA3 0.363 4.323 3.960 -0.000 0.000 0.275 103 G C 0.945 176.041 174.900 0.326 0.000 1.196 103 G CA -0.235 45.001 45.100 0.226 0.000 0.908 103 G HN 0.924 nan 8.290 nan 0.000 0.524 104 G N -1.256 107.679 108.800 0.225 0.000 2.509 104 G HA2 0.442 4.401 3.960 -0.000 0.000 0.218 104 G HA3 0.442 4.401 3.960 -0.000 0.000 0.218 104 G C 1.021 176.078 174.900 0.261 0.000 1.124 104 G CA 1.023 46.255 45.100 0.220 0.000 0.776 104 G HN 2.002 nan 8.290 nan 0.000 0.547 105 G N -2.190 106.719 108.800 0.181 0.000 2.663 105 G HA2 0.195 4.155 3.960 -0.000 0.000 0.686 105 G HA3 0.195 4.155 3.960 -0.000 0.000 0.686 105 G C -0.630 174.218 174.900 -0.087 0.000 1.246 105 G CA -0.355 44.605 45.100 -0.232 0.000 0.795 105 G HN 0.673 nan 8.290 nan 0.000 0.627 106 T N 1.282 115.777 114.554 -0.099 0.000 2.949 106 T HA 0.501 4.851 4.350 -0.000 0.000 0.300 106 T C -0.040 174.699 174.700 0.066 0.000 0.988 106 T CA -0.606 61.522 62.100 0.047 0.000 0.993 106 T CB 1.593 70.540 68.868 0.131 0.000 0.984 106 T HN 0.735 nan 8.240 nan 0.000 0.442 107 K N 3.295 123.730 120.400 0.059 0.000 2.349 107 K HA 0.447 4.766 4.320 -0.000 0.000 0.289 107 K C -0.934 175.731 176.600 0.108 0.000 1.064 107 K CA -0.793 55.538 56.287 0.073 0.000 0.947 107 K CB 0.057 32.590 32.500 0.055 0.000 1.007 107 K HN 0.408 nan 8.250 nan 0.000 0.478 108 L N 4.925 126.242 121.223 0.157 0.000 2.298 108 L HA 0.490 4.830 4.340 -0.000 0.000 0.284 108 L C -0.837 176.103 176.870 0.116 0.000 1.013 108 L CA 0.050 54.976 54.840 0.143 0.000 0.824 108 L CB 1.364 43.546 42.059 0.204 0.000 1.221 108 L HN 0.795 nan 8.230 nan 0.000 0.418 109 T N 2.371 116.968 114.554 0.072 0.000 2.779 109 T HA 0.643 4.992 4.350 -0.000 0.000 0.280 109 T C -0.430 174.294 174.700 0.041 0.000 0.987 109 T CA -0.699 61.435 62.100 0.057 0.000 0.966 109 T CB 1.255 70.148 68.868 0.042 0.000 0.933 109 T HN 0.312 nan 8.240 nan 0.000 0.442 110 V N 6.070 126.008 119.914 0.040 0.000 2.334 110 V HA 0.271 4.391 4.120 -0.000 0.000 0.267 110 V C 0.983 177.088 176.094 0.018 0.000 1.040 110 V CA -0.818 61.496 62.300 0.024 0.000 0.866 110 V CB -0.100 31.739 31.823 0.027 0.000 1.019 110 V HN 0.871 nan 8.190 nan 0.000 0.468 111 L N 0.000 121.229 121.223 0.011 0.000 2.949 111 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 111 L CA 0.000 54.845 54.840 0.008 0.000 0.813 111 L CB 0.000 42.061 42.059 0.003 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502