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_C 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 0.000 175.570 175.510 0.100 0.000 1.280 1 N CA 0.000 53.062 53.050 0.019 0.000 0.885 1 N CB 0.000 38.560 38.487 0.122 0.000 1.341 2 F N -0.490 119.481 119.950 0.035 0.000 2.685 2 F HA 0.763 5.290 4.527 0.000 0.000 0.315 2 F C -1.025 174.783 175.800 0.013 0.000 1.126 2 F CA -1.250 56.761 58.000 0.020 0.000 0.950 2 F CB 1.118 40.125 39.000 0.012 0.000 1.360 2 F HN -0.347 nan 8.300 nan 0.000 0.469 3 M N 2.195 122.004 119.600 0.348 0.000 2.578 3 M HA 0.576 5.057 4.480 0.000 0.000 0.321 3 M C -1.415 175.056 176.300 0.286 0.000 1.182 3 M CA -0.778 54.651 55.300 0.215 0.000 0.965 3 M CB 2.469 35.141 32.600 0.121 0.000 1.694 3 M HN 0.553 nan 8.290 nan 0.000 0.461 4 L N 1.496 122.829 121.223 0.184 0.000 2.343 4 L HA 0.446 4.787 4.340 0.000 0.000 0.278 4 L C -0.691 176.223 176.870 0.074 0.000 0.996 4 L CA -0.459 54.459 54.840 0.129 0.000 0.831 4 L CB 1.925 44.045 42.059 0.102 0.000 1.232 4 L HN 0.684 nan 8.230 nan 0.000 0.413 5 T N 2.967 117.554 114.554 0.055 0.000 2.749 5 T HA 0.428 4.778 4.350 0.000 0.000 0.287 5 T C -0.093 174.627 174.700 0.034 0.000 0.970 5 T CA -0.508 61.615 62.100 0.038 0.000 0.980 5 T CB 1.371 70.263 68.868 0.042 0.000 0.924 5 T HN 0.509 nan 8.240 nan 0.000 0.456 6 Q N 1.283 121.092 119.800 0.014 0.000 2.527 6 Q HA 0.623 4.963 4.340 0.000 0.000 0.220 6 Q C -0.403 175.603 176.000 0.010 0.000 1.014 6 Q CA -1.151 54.675 55.803 0.037 0.000 0.978 6 Q CB 0.965 29.729 28.738 0.043 0.000 1.245 6 Q HN 0.503 nan 8.270 nan 0.000 0.513 7 S N 0.226 115.945 115.700 0.032 0.000 2.508 7 S HA 0.175 4.645 4.470 0.000 0.000 0.284 7 S C 0.507 175.117 174.600 0.017 0.000 1.192 7 S CA -0.650 57.574 58.200 0.040 0.000 1.070 7 S CB 0.692 63.925 63.200 0.055 0.000 1.004 7 S HN 0.485 nan 8.310 nan 0.000 0.493 8 H N 2.140 121.229 119.070 0.031 0.000 2.352 8 H HA -0.063 4.493 4.556 0.000 0.000 0.299 8 H C 0.941 176.282 175.328 0.023 0.000 1.097 8 H CA 1.719 57.781 56.048 0.024 0.000 1.311 8 H CB 0.218 29.994 29.762 0.022 0.000 1.377 8 H HN 0.768 nan 8.280 nan 0.000 0.504 9 S N -1.231 114.557 115.700 0.146 0.000 2.567 9 S HA 0.506 4.977 4.470 0.000 0.000 0.270 9 S C -1.261 173.380 174.600 0.068 0.000 1.152 9 S CA -0.995 57.264 58.200 0.097 0.000 0.835 9 S CB 2.460 65.717 63.200 0.095 0.000 1.115 9 S HN -0.078 nan 8.310 nan 0.000 0.459 10 V N 1.491 121.437 119.914 0.053 0.000 2.733 10 V HA 0.715 4.836 4.120 0.000 0.000 0.306 10 V C -0.384 175.725 176.094 0.025 0.000 1.084 10 V CA -0.432 61.884 62.300 0.028 0.000 0.905 10 V CB 2.083 33.908 31.823 0.003 0.000 1.010 10 V HN 1.034 nan 8.190 nan 0.000 0.424 11 S N 2.819 118.528 115.700 0.015 0.000 2.621 11 S HA 0.921 5.391 4.470 0.000 0.000 0.302 11 S C -0.852 173.747 174.600 -0.002 0.000 1.093 11 S CA -0.568 57.640 58.200 0.013 0.000 1.017 11 S CB 2.082 65.290 63.200 0.014 0.000 1.077 11 S HN 0.827 nan 8.310 nan 0.000 0.517 12 E N -0.087 120.111 120.200 -0.004 0.000 2.392 12 E HA 0.386 4.736 4.350 0.000 0.000 0.281 12 E C -1.630 174.962 176.600 -0.012 0.000 1.088 12 E CA -0.387 56.004 56.400 -0.016 0.000 0.850 12 E CB 1.104 30.784 29.700 -0.033 0.000 1.267 12 E HN 0.452 nan 8.360 nan 0.000 0.438 13 S N 2.612 118.302 115.700 -0.017 0.000 2.616 13 S HA 0.634 5.104 4.470 0.000 0.000 0.277 13 S C -2.427 172.161 174.600 -0.020 0.000 1.234 13 S CA -1.167 57.025 58.200 -0.014 0.000 1.028 13 S CB 1.078 64.270 63.200 -0.013 0.000 0.988 13 S HN 0.362 nan 8.310 nan 0.000 0.522 14 P HA 0.178 nan 4.420 nan 0.000 0.266 14 P C 1.001 178.285 177.300 -0.026 0.000 1.193 14 P CA 1.005 64.094 63.100 -0.018 0.000 0.770 14 P CB 0.194 31.889 31.700 -0.008 0.000 0.836 15 G N 0.631 109.409 108.800 -0.036 0.000 2.225 15 G HA2 -0.220 3.741 3.960 0.000 0.000 0.254 15 G HA3 -0.220 3.741 3.960 0.000 0.000 0.254 15 G C 0.353 175.223 174.900 -0.050 0.000 0.988 15 G CA 0.039 45.115 45.100 -0.040 0.000 0.625 15 G HN 0.508 nan 8.290 nan 0.000 0.527 16 K N 0.288 120.655 120.400 -0.054 0.000 2.362 16 K HA 0.617 4.937 4.320 0.000 0.000 0.245 16 K C -0.149 176.400 176.600 -0.085 0.000 1.040 16 K CA -0.090 56.160 56.287 -0.060 0.000 0.961 16 K CB 0.234 32.703 32.500 -0.050 0.000 1.252 16 K HN 0.105 nan 8.250 nan 0.000 0.503 17 T N 0.971 115.473 114.554 -0.086 0.000 2.779 17 T HA 0.396 4.746 4.350 0.000 0.000 0.280 17 T C -0.401 174.230 174.700 -0.114 0.000 0.987 17 T CA -0.653 61.381 62.100 -0.111 0.000 0.966 17 T CB 1.185 69.994 68.868 -0.098 0.000 0.933 17 T HN 0.152 nan 8.240 nan 0.000 0.442 18 V N 3.045 122.868 119.914 -0.152 0.000 2.715 18 V HA 0.725 4.845 4.120 0.000 0.000 0.310 18 V C 0.005 175.985 176.094 -0.189 0.000 1.054 18 V CA -0.718 61.489 62.300 -0.155 0.000 0.928 18 V CB 2.271 33.990 31.823 -0.173 0.000 1.007 18 V HN 0.956 nan 8.190 nan 0.000 0.437 19 T N 4.588 119.045 114.554 -0.162 0.000 3.031 19 T HA 0.568 4.918 4.350 0.000 0.000 0.305 19 T C -0.587 174.025 174.700 -0.148 0.000 0.985 19 T CA -0.145 61.849 62.100 -0.176 0.000 1.008 19 T CB 0.819 69.614 68.868 -0.121 0.000 1.005 19 T HN 0.377 nan 8.240 nan 0.000 0.444 20 I N 2.336 122.780 120.570 -0.211 0.000 2.385 20 I HA 0.413 4.584 4.170 0.000 0.000 0.294 20 I C 0.561 176.697 176.117 0.033 0.000 0.988 20 I CA -0.439 60.799 61.300 -0.103 0.000 1.265 20 I CB 1.539 39.453 38.000 -0.143 0.000 1.388 20 I HN 0.483 nan 8.210 nan 0.000 0.480 21 S N 4.180 119.955 115.700 0.125 0.000 2.617 21 S HA 0.428 4.899 4.470 0.000 0.000 0.283 21 S C -0.783 173.976 174.600 0.264 0.000 1.189 21 S CA -0.564 57.750 58.200 0.189 0.000 1.036 21 S CB 1.663 64.922 63.200 0.099 0.000 1.014 21 S HN 0.751 nan 8.310 nan 0.000 0.522 22 c N 3.463 122.206 118.600 0.238 0.000 2.660 22 c HA 0.574 5.145 4.570 0.000 0.000 0.336 22 c C -0.221 173.898 174.090 0.047 0.000 1.058 22 c CA -0.357 56.035 56.329 0.106 0.000 1.368 22 c CB -0.806 41.666 42.510 -0.064 0.000 1.884 22 c HN 0.849 nan 8.230 nan 0.000 0.454 23 T N 4.983 119.560 114.554 0.038 0.000 2.799 23 T HA 0.412 4.762 4.350 0.000 0.000 0.286 23 T C -0.137 174.566 174.700 0.005 0.000 0.973 23 T CA -0.182 61.928 62.100 0.017 0.000 1.035 23 T CB 0.860 69.743 68.868 0.025 0.000 0.932 23 T HN 0.780 nan 8.240 nan 0.000 0.469 24 R N 2.090 122.565 120.500 -0.041 0.000 2.254 24 R HA 0.289 4.630 4.340 0.000 0.000 0.318 24 R C 1.509 177.776 176.300 -0.056 0.000 1.031 24 R CA -0.277 55.770 56.100 -0.087 0.000 0.905 24 R CB 0.501 30.630 30.300 -0.284 0.000 1.050 24 R HN 0.763 nan 8.270 nan 0.000 0.456 25 S N 1.780 117.491 115.700 0.018 0.000 2.402 25 S HA 0.006 4.476 4.470 0.000 0.000 0.229 25 S C 0.230 174.835 174.600 0.009 0.000 1.021 25 S CA 0.364 58.585 58.200 0.035 0.000 0.974 25 S CB 0.219 63.471 63.200 0.088 0.000 0.800 25 S HN 0.452 nan 8.310 nan 0.000 0.484 26 S N -0.160 115.525 115.700 -0.025 0.000 2.546 26 S HA 0.685 5.155 4.470 0.000 0.000 0.272 26 S C -0.229 174.285 174.600 -0.144 0.000 1.140 26 S CA -0.255 57.923 58.200 -0.036 0.000 0.920 26 S CB 1.506 64.733 63.200 0.046 0.000 1.083 26 S HN 1.303 nan 8.310 nan 0.000 0.476 27 G N 1.587 110.316 108.800 -0.118 0.000 2.705 27 G HA2 -0.036 3.925 3.960 0.000 0.000 0.686 27 G HA3 -0.036 3.925 3.960 0.000 0.000 0.686 27 G C -0.297 174.486 174.900 -0.195 0.000 1.285 27 G CA -0.404 44.605 45.100 -0.151 0.000 0.800 27 G HN 1.026 nan 8.290 nan 0.000 0.611 28 S N 0.432 116.041 115.700 -0.151 0.000 2.516 28 S HA 0.210 4.680 4.470 0.000 0.000 0.282 28 S C 1.814 176.304 174.600 -0.184 0.000 1.286 28 S CA -0.003 58.115 58.200 -0.137 0.000 1.066 28 S CB 0.332 63.475 63.200 -0.095 0.000 0.884 28 S HN 1.198 nan 8.310 nan 0.000 0.491 29 I N 4.716 125.185 120.570 -0.170 0.000 2.800 29 I HA -0.121 4.050 4.170 0.000 0.000 0.266 29 I C 1.568 177.616 176.117 -0.115 0.000 1.249 29 I CA 1.401 62.599 61.300 -0.171 0.000 1.458 29 I CB -1.092 36.843 38.000 -0.108 0.000 1.093 29 I HN 0.774 nan 8.210 nan 0.000 0.466 30 A N -1.051 121.711 122.820 -0.098 0.000 2.345 30 A HA 0.140 4.461 4.320 0.000 0.000 0.225 30 A C 2.096 179.614 177.584 -0.111 0.000 1.243 30 A CA 0.280 52.269 52.037 -0.079 0.000 0.875 30 A CB -0.207 18.759 19.000 -0.056 0.000 0.929 30 A HN 0.369 nan 8.150 nan 0.000 0.502 31 S N 0.285 115.912 115.700 -0.122 0.000 2.414 31 S HA 0.041 4.511 4.470 0.000 0.000 0.227 31 S C 0.404 174.929 174.600 -0.125 0.000 1.022 31 S CA 0.631 58.761 58.200 -0.118 0.000 0.958 31 S CB -0.113 63.024 63.200 -0.106 0.000 0.797 31 S HN 0.737 nan 8.310 nan 0.000 0.493 32 N N -0.689 117.956 118.700 -0.093 0.000 2.242 32 N HA 0.390 5.131 4.740 0.000 0.000 0.292 32 N C -1.613 173.910 175.510 0.022 0.000 1.125 32 N CA -0.640 52.387 53.050 -0.037 0.000 0.783 32 N CB 0.801 39.388 38.487 0.167 0.000 1.558 32 N HN -0.041 nan 8.380 nan 0.000 0.472 33 Y N 0.320 120.705 120.300 0.142 0.000 2.811 33 Y HA 0.052 4.603 4.550 0.000 0.000 0.334 33 Y C 0.339 176.302 175.900 0.105 0.000 1.247 33 Y CA -0.043 58.134 58.100 0.129 0.000 1.526 33 Y CB 0.248 38.802 38.460 0.157 0.000 1.284 33 Y HN 0.122 nan 8.280 nan 0.000 0.586 34 V N 5.149 125.194 119.914 0.218 0.000 2.370 34 V HA 0.319 4.439 4.120 0.000 0.000 0.283 34 V C -0.345 175.694 176.094 -0.092 0.000 1.023 34 V CA -0.865 61.421 62.300 -0.023 0.000 0.857 34 V CB 1.325 33.090 31.823 -0.095 0.000 0.985 34 V HN 0.610 nan 8.190 nan 0.000 0.443 35 Q N 2.910 122.562 119.800 -0.246 0.000 2.257 35 Q HA 0.603 4.943 4.340 0.000 0.000 0.262 35 Q C -1.360 174.300 176.000 -0.568 0.000 0.997 35 Q CA -0.174 55.449 55.803 -0.301 0.000 0.873 35 Q CB 2.180 30.716 28.738 -0.337 0.000 1.312 35 Q HN 0.694 nan 8.270 nan 0.000 0.450 36 W N 1.290 122.360 121.300 -0.383 0.000 2.702 36 W HA 0.566 5.226 4.660 0.001 0.000 0.331 36 W C -1.145 175.172 176.519 -0.335 0.000 1.049 36 W CA -0.421 56.783 57.345 -0.234 0.000 1.230 36 W CB 1.165 30.623 29.460 -0.003 0.000 1.408 36 W HN 0.494 nan 8.180 nan 0.000 0.492 37 Y N 1.207 121.791 120.300 0.474 0.000 2.485 37 Y HA 0.399 4.950 4.550 0.000 0.000 0.345 37 Y C -0.027 176.034 175.900 0.268 0.000 0.998 37 Y CA -1.504 56.783 58.100 0.311 0.000 1.059 37 Y CB 1.962 40.575 38.460 0.255 0.000 1.234 37 Y HN 0.309 nan 8.280 nan 0.000 0.461 38 Q N 2.401 122.339 119.800 0.229 0.000 2.282 38 Q HA 0.416 4.756 4.340 0.000 0.000 0.260 38 Q C -1.406 174.563 176.000 -0.052 0.000 0.964 38 Q CA -0.936 54.795 55.803 -0.119 0.000 0.880 38 Q CB 1.776 30.405 28.738 -0.181 0.000 1.286 38 Q HN 0.817 nan 8.270 nan 0.000 0.445 39 Q N 4.127 123.856 119.800 -0.118 0.000 2.490 39 Q HA 0.320 4.661 4.340 0.000 0.000 0.255 39 Q C -1.202 174.764 176.000 -0.057 0.000 0.997 39 Q CA -0.539 55.247 55.803 -0.028 0.000 0.709 39 Q CB 1.005 29.786 28.738 0.072 0.000 1.255 39 Q HN 0.566 nan 8.270 nan 0.000 0.486 40 R N 3.522 123.993 120.500 -0.048 0.000 2.539 40 R HA 0.302 4.642 4.340 0.000 0.000 0.275 40 R C -2.170 174.127 176.300 -0.006 0.000 1.077 40 R CA -1.604 54.482 56.100 -0.024 0.000 1.097 40 R CB 0.184 30.480 30.300 -0.007 0.000 1.018 40 R HN 0.547 nan 8.270 nan 0.000 0.483 41 P HA -0.127 nan 4.420 nan 0.000 0.263 41 P C 0.338 177.640 177.300 0.004 0.000 1.175 41 P CA 0.649 63.755 63.100 0.010 0.000 0.761 41 P CB 0.285 31.994 31.700 0.016 0.000 0.794 42 G N 1.839 110.640 108.800 0.000 0.000 2.341 42 G HA2 -0.196 3.764 3.960 0.000 0.000 0.292 42 G HA3 -0.196 3.764 3.960 0.000 0.000 0.292 42 G C -0.069 174.825 174.900 -0.010 0.000 1.021 42 G CA 0.298 45.395 45.100 -0.005 0.000 0.905 42 G HN 0.704 nan 8.290 nan 0.000 0.508 43 S N -1.577 114.114 115.700 -0.015 0.000 2.579 43 S HA 0.714 5.184 4.470 0.000 0.000 0.272 43 S C -0.068 174.513 174.600 -0.032 0.000 1.141 43 S CA 0.001 58.189 58.200 -0.020 0.000 0.843 43 S CB 2.012 65.204 63.200 -0.014 0.000 1.122 43 S HN 0.719 nan 8.310 nan 0.000 0.468 44 S N 1.460 117.137 115.700 -0.039 0.000 2.601 44 S HA 0.531 5.002 4.470 0.000 0.000 0.271 44 S C -2.502 172.065 174.600 -0.056 0.000 1.305 44 S CA -1.270 56.894 58.200 -0.060 0.000 1.022 44 S CB 0.105 63.267 63.200 -0.064 0.000 0.940 44 S HN 0.329 nan 8.310 nan 0.000 0.525 45 P HA 0.194 nan 4.420 nan 0.000 0.269 45 P C -0.872 176.417 177.300 -0.017 0.000 1.209 45 P CA -0.082 62.987 63.100 -0.052 0.000 0.776 45 P CB 0.553 32.171 31.700 -0.136 0.000 0.876 46 T N -1.777 112.814 114.554 0.062 0.000 2.906 46 T HA 0.451 4.801 4.350 0.000 0.000 0.295 46 T C -0.441 174.398 174.700 0.233 0.000 1.061 46 T CA -0.775 61.381 62.100 0.093 0.000 1.000 46 T CB 0.742 69.630 68.868 0.034 0.000 1.103 46 T HN 0.101 nan 8.240 nan 0.000 0.486 47 T N 2.415 117.121 114.554 0.255 0.000 2.779 47 T HA 0.363 4.713 4.350 0.000 0.000 0.296 47 T C 1.651 176.424 174.700 0.123 0.000 0.938 47 T CA -0.231 62.039 62.100 0.284 0.000 1.119 47 T CB 0.754 69.765 68.868 0.239 0.000 0.891 47 T HN 0.789 nan 8.240 nan 0.000 0.526 48 V N 1.191 121.158 119.914 0.088 0.000 3.212 48 V HA 0.463 4.584 4.120 0.000 0.000 0.244 48 V C 0.437 176.565 176.094 0.058 0.000 1.151 48 V CA 0.315 62.582 62.300 -0.056 0.000 1.119 48 V CB 0.079 31.752 31.823 -0.251 0.000 0.838 48 V HN 0.607 nan 8.190 nan 0.000 0.470 49 I N 1.487 122.153 120.570 0.160 0.000 2.656 49 I HA 0.572 4.742 4.170 0.000 0.000 0.292 49 I C -1.142 175.104 176.117 0.216 0.000 1.144 49 I CA -0.763 60.653 61.300 0.192 0.000 1.038 49 I CB 2.136 40.297 38.000 0.269 0.000 1.244 49 I HN 0.518 nan 8.210 nan 0.000 0.420 50 Y N 1.867 122.185 120.300 0.030 0.000 2.581 50 Y HA 0.579 5.130 4.550 0.000 0.000 0.345 50 Y C 0.087 175.950 175.900 -0.062 0.000 1.036 50 Y CA -1.175 56.908 58.100 -0.028 0.000 1.042 50 Y CB 1.245 39.685 38.460 -0.034 0.000 1.289 50 Y HN 0.681 nan 8.280 nan 0.000 0.471 51 E N 2.796 122.952 120.200 -0.073 0.000 2.252 51 E HA -0.302 4.048 4.350 0.000 0.000 0.218 51 E C -0.457 176.085 176.600 -0.097 0.000 1.253 51 E CA 1.040 57.201 56.400 -0.398 0.000 0.705 51 E CB -1.148 28.086 29.700 -0.777 0.000 1.172 51 E HN 0.883 nan 8.360 nan 0.000 0.369 52 D N -1.463 118.995 120.400 0.098 0.000 2.719 52 D HA -0.260 4.381 4.640 0.000 0.000 0.170 52 D C 0.680 177.045 176.300 0.108 0.000 1.631 52 D CA 2.184 56.273 54.000 0.149 0.000 1.883 52 D CB -1.184 39.729 40.800 0.187 0.000 1.378 52 D HN 0.633 nan 8.370 nan 0.000 0.448 53 N N -0.575 118.114 118.700 -0.019 0.000 2.194 53 N HA -0.049 4.692 4.740 0.000 0.000 0.233 53 N C -0.798 174.620 175.510 -0.154 0.000 1.392 53 N CA -0.096 52.930 53.050 -0.039 0.000 0.790 53 N CB 0.124 38.607 38.487 -0.006 0.000 1.291 53 N HN 0.015 nan 8.380 nan 0.000 0.518 54 Q N 0.993 120.571 119.800 -0.370 0.000 2.235 54 Q HA 0.387 4.727 4.340 0.000 0.000 0.250 54 Q C -0.359 175.379 176.000 -0.438 0.000 0.909 54 Q CA -0.062 55.410 55.803 -0.551 0.000 0.910 54 Q CB 2.104 30.181 28.738 -1.102 0.000 1.223 54 Q HN 0.216 nan 8.270 nan 0.000 0.432 55 R N 2.461 122.876 120.500 -0.142 0.000 2.295 55 R HA 0.426 4.766 4.340 0.000 0.000 0.324 55 R C -2.168 174.261 176.300 0.214 0.000 0.968 55 R CA -1.663 54.473 56.100 0.059 0.000 0.837 55 R CB 0.955 31.289 30.300 0.057 0.000 1.133 55 R HN 0.355 nan 8.270 nan 0.000 0.450 56 P HA 0.048 nan 4.420 nan 0.000 0.272 56 P C -0.690 176.682 177.300 0.120 0.000 1.223 56 P CA -0.169 63.071 63.100 0.233 0.000 0.784 56 P CB 0.731 32.513 31.700 0.135 0.000 0.923 57 S N 1.001 116.752 115.700 0.086 0.000 2.552 57 S HA 0.339 4.809 4.470 0.000 0.000 0.289 57 S C 1.472 176.100 174.600 0.046 0.000 1.304 57 S CA 0.996 59.232 58.200 0.059 0.000 1.063 57 S CB -0.213 63.013 63.200 0.043 0.000 0.848 57 S HN 0.916 nan 8.310 nan 0.000 0.499 58 G N 1.645 110.472 108.800 0.045 0.000 2.397 58 G HA2 -0.256 3.704 3.960 0.000 0.000 0.211 58 G HA3 -0.256 3.704 3.960 0.000 0.000 0.211 58 G C 0.068 174.996 174.900 0.046 0.000 1.077 58 G CA -0.255 44.868 45.100 0.039 0.000 0.649 58 G HN 0.801 nan 8.290 nan 0.000 0.511 59 V N 5.251 125.189 119.914 0.040 0.000 2.425 59 V HA 0.329 4.449 4.120 0.000 0.000 0.276 59 V C -0.936 175.229 176.094 0.118 0.000 1.017 59 V CA -0.465 61.855 62.300 0.034 0.000 1.062 59 V CB 0.518 32.324 31.823 -0.027 0.000 0.997 59 V HN 0.464 nan 8.190 nan 0.000 0.476 60 P HA -0.010 nan 4.420 nan 0.000 0.265 60 P C 0.598 178.024 177.300 0.211 0.000 1.187 60 P CA -0.035 63.180 63.100 0.191 0.000 0.766 60 P CB 0.594 32.417 31.700 0.206 0.000 0.820 61 D N 3.278 123.746 120.400 0.113 0.000 2.411 61 D HA -0.178 4.463 4.640 0.000 0.000 0.226 61 D C 1.023 177.350 176.300 0.045 0.000 0.988 61 D CA 0.646 54.692 54.000 0.077 0.000 0.938 61 D CB -0.099 40.723 40.800 0.037 0.000 0.883 61 D HN 0.406 nan 8.370 nan 0.000 0.525 62 R N -0.792 119.730 120.500 0.037 0.000 2.189 62 R HA 0.056 4.397 4.340 0.000 0.000 0.218 62 R C 0.240 176.382 176.300 -0.263 0.000 1.074 62 R CA 0.352 56.370 56.100 -0.137 0.000 0.991 62 R CB -0.033 30.128 30.300 -0.232 0.000 0.883 62 R HN 0.146 nan 8.270 nan 0.000 0.457 63 F N 0.634 120.556 119.950 -0.047 0.000 2.394 63 F HA 0.206 4.733 4.527 0.000 0.000 0.340 63 F C 0.466 176.212 175.800 -0.091 0.000 1.105 63 F CA -0.527 57.424 58.000 -0.082 0.000 1.124 63 F CB 1.591 40.565 39.000 -0.043 0.000 1.145 63 F HN -0.160 nan 8.300 nan 0.000 0.505 64 S N 1.005 116.706 115.700 0.001 0.000 2.572 64 S HA 0.817 5.287 4.470 0.000 0.000 0.274 64 S C -0.657 173.889 174.600 -0.091 0.000 1.150 64 S CA -0.920 57.259 58.200 -0.035 0.000 0.944 64 S CB 1.396 64.563 63.200 -0.055 0.000 1.071 64 S HN 0.933 nan 8.310 nan 0.000 0.479 65 G N 0.948 109.722 108.800 -0.042 0.000 2.417 65 G HA2 0.742 4.702 3.960 0.000 0.000 0.334 65 G HA3 0.742 4.702 3.960 0.000 0.000 0.334 65 G C -0.532 174.389 174.900 0.035 0.000 1.150 65 G CA -0.594 44.502 45.100 -0.006 0.000 0.923 65 G HN 1.581 nan 8.290 nan 0.000 0.485 66 S N -0.215 115.533 115.700 0.081 0.000 2.570 66 S HA 0.694 5.164 4.470 0.000 0.000 0.270 66 S C -1.146 173.522 174.600 0.113 0.000 1.149 66 S CA -0.849 57.393 58.200 0.070 0.000 0.837 66 S CB 1.652 64.867 63.200 0.024 0.000 1.124 66 S HN 0.558 nan 8.310 nan 0.000 0.465 67 I N 1.558 122.176 120.570 0.080 0.000 2.436 67 I HA 0.360 4.530 4.170 0.000 0.000 0.289 67 I C -1.250 174.893 176.117 0.043 0.000 1.010 67 I CA -0.415 60.929 61.300 0.074 0.000 1.098 67 I CB 1.892 39.928 38.000 0.060 0.000 1.266 67 I HN 0.739 nan 8.210 nan 0.000 0.434 68 D N 4.011 124.436 120.400 0.041 0.000 2.428 68 D HA 0.207 4.847 4.640 0.000 0.000 0.221 68 D C 0.865 177.171 176.300 0.010 0.000 1.123 68 D CA 0.035 54.049 54.000 0.023 0.000 0.869 68 D CB 1.211 42.027 40.800 0.026 0.000 1.032 68 D HN 0.348 nan 8.370 nan 0.000 0.506 69 S N 1.526 117.228 115.700 0.003 0.000 2.419 69 S HA -0.181 4.289 4.470 0.000 0.000 0.233 69 S C 1.930 176.526 174.600 -0.007 0.000 1.016 69 S CA 0.946 59.143 58.200 -0.006 0.000 0.974 69 S CB -0.085 63.110 63.200 -0.007 0.000 0.786 69 S HN 0.579 nan 8.310 nan 0.000 0.492 70 S N 1.646 117.345 115.700 -0.002 0.000 2.370 70 S HA -0.108 4.363 4.470 0.000 0.000 0.226 70 S C 1.614 176.213 174.600 -0.002 0.000 1.033 70 S CA 1.680 59.879 58.200 -0.002 0.000 1.011 70 S CB -0.162 63.038 63.200 -0.000 0.000 0.852 70 S HN 0.638 nan 8.310 nan 0.000 0.457 71 S N -0.323 115.378 115.700 0.001 0.000 2.749 71 S HA 0.334 4.804 4.470 0.000 0.000 0.246 71 S C 0.314 174.912 174.600 -0.003 0.000 1.023 71 S CA 0.209 58.410 58.200 0.002 0.000 1.012 71 S CB -0.355 62.851 63.200 0.009 0.000 0.942 71 S HN 0.556 nan 8.310 nan 0.000 0.531 72 N N 1.692 120.385 118.700 -0.011 0.000 2.740 72 N HA -0.187 4.553 4.740 0.000 0.000 0.248 72 N C -0.484 175.013 175.510 -0.023 0.000 1.062 72 N CA 0.972 54.006 53.050 -0.028 0.000 0.704 72 N CB -1.476 36.986 38.487 -0.041 0.000 0.968 72 N HN 0.874 nan 8.380 nan 0.000 0.547 73 S N -2.081 113.621 115.700 0.004 0.000 2.595 73 S HA 0.905 5.376 4.470 0.000 0.000 0.281 73 S C -0.217 174.424 174.600 0.068 0.000 1.117 73 S CA -0.443 57.774 58.200 0.028 0.000 0.873 73 S CB 2.149 65.379 63.200 0.050 0.000 1.108 73 S HN 0.562 nan 8.310 nan 0.000 0.477 74 A N 1.205 124.091 122.820 0.111 0.000 2.269 74 A HA 0.923 5.243 4.320 0.000 0.000 0.319 74 A C 0.137 177.976 177.584 0.424 0.000 1.110 74 A CA -0.438 51.736 52.037 0.227 0.000 0.847 74 A CB 0.797 19.890 19.000 0.156 0.000 1.161 74 A HN 1.895 nan 8.150 nan 0.000 0.497 75 S N -0.149 115.829 115.700 0.465 0.000 2.536 75 S HA 0.599 5.069 4.470 0.000 0.000 0.271 75 S C -1.314 173.168 174.600 -0.197 0.000 1.134 75 S CA -0.582 57.760 58.200 0.237 0.000 0.897 75 S CB 1.215 64.452 63.200 0.062 0.000 1.094 75 S HN 1.376 nan 8.310 nan 0.000 0.473 76 L N 2.200 122.953 121.223 -0.783 0.000 2.298 76 L HA 0.705 5.045 4.340 0.000 0.000 0.284 76 L C -0.699 175.833 176.870 -0.563 0.000 1.013 76 L CA 0.295 54.497 54.840 -1.063 0.000 0.824 76 L CB 1.518 42.483 42.059 -1.825 0.000 1.221 76 L HN 0.905 nan 8.230 nan 0.000 0.418 77 T N 6.355 120.679 114.554 -0.382 0.000 2.779 77 T HA 0.599 4.949 4.350 0.000 0.000 0.280 77 T C -0.331 174.175 174.700 -0.323 0.000 0.987 77 T CA -0.302 61.623 62.100 -0.292 0.000 0.966 77 T CB 0.920 69.671 68.868 -0.196 0.000 0.933 77 T HN 0.318 nan 8.240 nan 0.000 0.442 78 I N 3.662 124.015 120.570 -0.361 0.000 2.378 78 I HA 0.413 4.583 4.170 0.000 0.000 0.291 78 I C 0.729 176.652 176.117 -0.324 0.000 0.992 78 I CA -0.814 60.204 61.300 -0.470 0.000 1.154 78 I CB 1.195 38.883 38.000 -0.519 0.000 1.315 78 I HN 0.661 nan 8.210 nan 0.000 0.448 79 S N 2.750 118.269 115.700 -0.301 0.000 2.681 79 S HA 0.708 5.178 4.470 0.000 0.000 0.299 79 S C 0.772 175.262 174.600 -0.183 0.000 1.113 79 S CA -0.149 57.934 58.200 -0.196 0.000 1.013 79 S CB 1.681 64.793 63.200 -0.147 0.000 1.076 79 S HN 1.231 nan 8.310 nan 0.000 0.534 80 G N 0.949 109.675 108.800 -0.124 0.000 2.393 80 G HA2 -0.214 3.746 3.960 0.000 0.000 0.299 80 G HA3 -0.214 3.746 3.960 0.000 0.000 0.299 80 G C -0.059 174.778 174.900 -0.106 0.000 0.990 80 G CA 0.113 45.156 45.100 -0.097 0.000 1.118 80 G HN 0.891 nan 8.290 nan 0.000 0.513 81 L N -0.658 120.498 121.223 -0.112 0.000 2.653 81 L HA 0.078 4.418 4.340 0.000 0.000 0.288 81 L C 0.958 177.796 176.870 -0.052 0.000 1.243 81 L CA 1.143 55.923 54.840 -0.099 0.000 0.906 81 L CB 0.224 42.236 42.059 -0.080 0.000 1.154 81 L HN 0.412 nan 8.230 nan 0.000 0.498 82 K N 1.930 122.313 120.400 -0.029 0.000 2.350 82 K HA 0.321 4.642 4.320 0.000 0.000 0.241 82 K C 0.832 177.452 176.600 0.032 0.000 0.994 82 K CA -0.740 55.551 56.287 0.006 0.000 0.839 82 K CB 1.835 34.347 32.500 0.021 0.000 1.244 82 K HN 0.475 nan 8.250 nan 0.000 0.443 83 T N 0.688 115.263 114.554 0.035 0.000 2.915 83 T HA -0.131 4.219 4.350 0.000 0.000 0.269 83 T C 1.314 176.052 174.700 0.064 0.000 1.071 83 T CA 1.229 63.355 62.100 0.043 0.000 1.132 83 T CB -0.075 68.813 68.868 0.033 0.000 0.878 83 T HN 0.641 nan 8.240 nan 0.000 0.479 84 E N 1.726 121.971 120.200 0.074 0.000 2.418 84 E HA -0.111 4.240 4.350 0.000 0.000 0.197 84 E C 0.774 177.459 176.600 0.141 0.000 1.026 84 E CA 0.655 57.110 56.400 0.092 0.000 0.862 84 E CB -0.300 29.453 29.700 0.088 0.000 0.799 84 E HN 0.393 nan 8.360 nan 0.000 0.518 85 D N 1.622 122.123 120.400 0.168 0.000 2.348 85 D HA -0.069 4.571 4.640 0.000 0.000 0.216 85 D C 0.316 176.788 176.300 0.287 0.000 0.970 85 D CA 0.389 54.556 54.000 0.278 0.000 0.889 85 D CB -0.124 40.795 40.800 0.199 0.000 0.912 85 D HN 0.405 nan 8.370 nan 0.000 0.524 86 E N 0.485 120.789 120.200 0.173 0.000 2.351 86 E HA 0.307 4.657 4.350 0.000 0.000 0.266 86 E C -0.455 176.212 176.600 0.111 0.000 1.031 86 E CA -0.271 56.219 56.400 0.150 0.000 0.911 86 E CB 0.349 30.105 29.700 0.092 0.000 0.986 86 E HN 0.120 nan 8.360 nan 0.000 0.446 87 A N 4.389 127.276 122.820 0.111 0.000 2.351 87 A HA 0.231 4.551 4.320 0.000 0.000 0.296 87 A C -1.650 175.902 177.584 -0.054 0.000 1.028 87 A CA -0.900 51.120 52.037 -0.027 0.000 0.575 87 A CB 0.543 19.444 19.000 -0.164 0.000 1.461 87 A HN 0.630 nan 8.150 nan 0.000 0.589 88 D N -0.195 120.134 120.400 -0.119 0.000 2.177 88 D HA 0.613 5.253 4.640 0.000 0.000 0.247 88 D C -1.410 174.770 176.300 -0.201 0.000 1.063 88 D CA 0.747 54.708 54.000 -0.064 0.000 0.867 88 D CB 0.745 41.581 40.800 0.061 0.000 1.168 88 D HN 0.357 nan 8.370 nan 0.000 0.445 89 Y N 1.445 121.761 120.300 0.028 0.000 2.350 89 Y HA 0.422 4.972 4.550 0.000 0.000 0.338 89 Y C -0.849 175.119 175.900 0.113 0.000 0.961 89 Y CA -0.854 57.361 58.100 0.192 0.000 1.100 89 Y CB 1.007 39.597 38.460 0.217 0.000 1.179 89 Y HN 0.345 nan 8.280 nan 0.000 0.454 90 Y N 2.200 122.785 120.300 0.476 0.000 2.364 90 Y HA 0.514 5.064 4.550 0.000 0.000 0.340 90 Y C 0.146 176.208 175.900 0.271 0.000 0.975 90 Y CA -1.259 57.077 58.100 0.394 0.000 1.089 90 Y CB 1.279 39.998 38.460 0.430 0.000 1.192 90 Y HN 0.721 nan 8.280 nan 0.000 0.454 91 c N 2.482 121.123 118.600 0.069 0.000 2.364 91 c HA 0.804 5.374 4.570 0.000 0.000 0.356 91 c C -0.490 173.460 174.090 -0.233 0.000 1.201 91 c CA -0.567 55.454 56.329 -0.513 0.000 2.227 91 c CB 1.259 43.127 42.510 -1.069 0.000 2.387 91 c HN 0.850 nan 8.230 nan 0.000 0.546 92 Q N 1.463 121.019 119.800 -0.407 0.000 2.377 92 Q HA 0.665 5.005 4.340 0.000 0.000 0.279 92 Q C -1.236 174.507 176.000 -0.429 0.000 1.049 92 Q CA 0.135 55.651 55.803 -0.477 0.000 0.825 92 Q CB 2.458 30.799 28.738 -0.662 0.000 1.401 92 Q HN 1.049 nan 8.270 nan 0.000 0.404 93 S N 1.196 116.631 115.700 -0.442 0.000 2.757 93 S HA 0.776 5.247 4.470 0.000 0.000 0.285 93 S C -1.870 172.455 174.600 -0.459 0.000 1.196 93 S CA -0.306 57.706 58.200 -0.314 0.000 0.856 93 S CB 0.852 64.073 63.200 0.034 0.000 1.212 93 S HN 0.501 nan 8.310 nan 0.000 0.516 94 Y N 0.880 121.269 120.300 0.149 0.000 2.633 94 Y HA 0.547 5.098 4.550 0.000 0.000 0.339 94 Y C -0.040 176.029 175.900 0.283 0.000 1.045 94 Y CA -0.912 57.259 58.100 0.119 0.000 1.098 94 Y CB 0.954 39.454 38.460 0.067 0.000 1.296 94 Y HN 0.780 nan 8.280 nan 0.000 0.494 95 D N -1.590 119.014 120.400 0.341 0.000 2.569 95 D HA 0.220 4.861 4.640 0.000 0.000 0.266 95 D C 0.851 177.254 176.300 0.171 0.000 1.164 95 D CA -0.478 53.745 54.000 0.372 0.000 1.071 95 D CB 0.665 41.586 40.800 0.202 0.000 1.183 95 D HN 0.431 nan 8.370 nan 0.000 0.613 96 S N -1.103 114.660 115.700 0.105 0.000 2.447 96 S HA -0.111 4.359 4.470 0.000 0.000 0.233 96 S C 1.353 175.921 174.600 -0.053 0.000 1.006 96 S CA 0.708 58.920 58.200 0.019 0.000 0.957 96 S CB -0.613 62.596 63.200 0.015 0.000 0.773 96 S HN 0.339 nan 8.310 nan 0.000 0.507 97 S N 1.735 117.354 115.700 -0.134 0.000 2.605 97 S HA 0.277 4.747 4.470 0.000 0.000 0.217 97 S C 0.497 174.894 174.600 -0.339 0.000 0.958 97 S CA 0.011 58.032 58.200 -0.299 0.000 0.919 97 S CB -0.785 62.096 63.200 -0.531 0.000 0.780 97 S HN 0.794 nan 8.310 nan 0.000 0.507 98 N N 0.763 119.374 118.700 -0.148 0.000 2.818 98 N HA -0.180 4.560 4.740 0.000 0.000 0.250 98 N C -0.553 175.020 175.510 0.104 0.000 1.108 98 N CA 0.141 53.182 53.050 -0.016 0.000 0.745 98 N CB -1.130 37.327 38.487 -0.050 0.000 1.104 98 N HN 0.608 nan 8.380 nan 0.000 0.557 99 H N -0.782 118.347 119.070 0.098 0.000 2.551 99 H HA 0.422 4.978 4.556 0.000 0.000 0.358 99 H C -0.041 175.290 175.328 0.004 0.000 1.151 99 H CA -0.691 55.376 56.048 0.032 0.000 1.374 99 H CB 1.208 30.942 29.762 -0.047 0.000 1.473 99 H HN -0.140 nan 8.280 nan 0.000 0.574 100 V N 3.793 123.748 119.914 0.067 0.000 2.394 100 V HA 0.177 4.297 4.120 0.000 0.000 0.282 100 V C -0.355 175.606 176.094 -0.222 0.000 1.031 100 V CA -0.495 61.703 62.300 -0.170 0.000 0.881 100 V CB 1.440 33.175 31.823 -0.146 0.000 0.982 100 V HN 0.407 nan 8.190 nan 0.000 0.451 101 V N 5.832 125.524 119.914 -0.371 0.000 2.487 101 V HA 0.538 4.658 4.120 0.000 0.000 0.298 101 V C -0.665 175.257 176.094 -0.286 0.000 1.028 101 V CA -0.540 61.587 62.300 -0.288 0.000 0.860 101 V CB 1.703 33.250 31.823 -0.460 0.000 0.991 101 V HN 0.654 nan 8.190 nan 0.000 0.427 102 F N 1.937 121.849 119.950 -0.064 0.000 2.458 102 F HA 0.749 5.276 4.527 0.000 0.000 0.330 102 F C 1.067 176.896 175.800 0.047 0.000 1.082 102 F CA -0.175 57.834 58.000 0.014 0.000 0.995 102 F CB 1.724 40.745 39.000 0.035 0.000 1.170 102 F HN 0.596 nan 8.300 nan 0.000 0.478 103 G N 0.258 109.223 108.800 0.274 0.000 2.588 103 G HA2 0.379 4.340 3.960 0.000 0.000 0.281 103 G HA3 0.379 4.340 3.960 0.000 0.000 0.281 103 G C 0.937 175.969 174.900 0.220 0.000 1.236 103 G CA -0.291 44.908 45.100 0.166 0.000 0.969 103 G HN 0.911 nan 8.290 nan 0.000 0.504 104 G N -1.526 107.327 108.800 0.088 0.000 2.848 104 G HA2 0.473 4.434 3.960 0.000 0.000 0.208 104 G HA3 0.473 4.434 3.960 0.000 0.000 0.208 104 G C 0.964 175.830 174.900 -0.056 0.000 1.152 104 G CA 0.946 46.074 45.100 0.048 0.000 0.789 104 G HN 1.949 nan 8.290 nan 0.000 0.531 105 G N -1.583 107.095 108.800 -0.204 0.000 2.719 105 G HA2 0.128 4.088 3.960 0.000 0.000 0.686 105 G HA3 0.128 4.088 3.960 0.000 0.000 0.686 105 G C -0.546 174.162 174.900 -0.321 0.000 1.201 105 G CA -0.358 44.330 45.100 -0.687 0.000 0.768 105 G HN 0.638 nan 8.290 nan 0.000 0.629 106 T N 2.859 117.295 114.554 -0.197 0.000 2.906 106 T HA 0.471 4.821 4.350 0.000 0.000 0.302 106 T C 0.173 174.917 174.700 0.072 0.000 1.002 106 T CA -0.740 61.354 62.100 -0.011 0.000 0.988 106 T CB 1.164 70.082 68.868 0.084 0.000 0.972 106 T HN 0.637 nan 8.240 nan 0.000 0.447 107 K N 2.664 123.100 120.400 0.059 0.000 2.312 107 K HA 0.390 4.710 4.320 0.000 0.000 0.287 107 K C -0.435 176.243 176.600 0.129 0.000 1.062 107 K CA -0.772 55.574 56.287 0.098 0.000 0.934 107 K CB 0.795 33.339 32.500 0.073 0.000 1.027 107 K HN 0.303 nan 8.250 nan 0.000 0.478 108 L N 2.664 124.004 121.223 0.197 0.000 2.282 108 L HA 0.312 4.652 4.340 0.000 0.000 0.288 108 L C -0.722 176.224 176.870 0.127 0.000 1.033 108 L CA 0.346 55.282 54.840 0.159 0.000 0.807 108 L CB 1.667 43.854 42.059 0.213 0.000 1.209 108 L HN 0.461 nan 8.230 nan 0.000 0.423 109 T N 4.582 119.182 114.554 0.077 0.000 2.823 109 T HA 0.546 4.897 4.350 0.000 0.000 0.279 109 T C -0.618 174.108 174.700 0.044 0.000 0.998 109 T CA -0.406 61.730 62.100 0.061 0.000 0.994 109 T CB 1.536 70.431 68.868 0.046 0.000 0.960 109 T HN 0.379 nan 8.240 nan 0.000 0.448 110 V N 5.294 125.234 119.914 0.044 0.000 2.333 110 V HA 0.340 4.461 4.120 0.000 0.000 0.274 110 V C 0.498 176.605 176.094 0.021 0.000 1.028 110 V CA -0.720 61.597 62.300 0.028 0.000 0.851 110 V CB 0.442 32.285 31.823 0.033 0.000 1.000 110 V HN 0.732 nan 8.190 nan 0.000 0.456 111 L N 0.000 121.231 121.223 0.013 0.000 2.949 111 L HA 0.000 4.340 4.340 0.000 0.000 0.249 111 L CA 0.000 54.846 54.840 0.010 0.000 0.813 111 L CB 0.000 42.062 42.059 0.006 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502