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 2w9k_1_B DATA FIRST_RESID 5 DATA SEQUENCE ARAPLPPGDA ARGEKLFKGR AAQCHTANQG GANGVGPNLY GLVGRHSGTI DATA SEQUENCE EGYAYSKANA ESGVVWTPDV LDVYLENPXK FMPGTKMSFA GMKKPQERAD DATA SEQUENCE VIAYLETLKG 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.603 177.584 0.031 0.000 1.274 5 A CA 0.000 52.054 52.037 0.028 0.000 0.836 5 A CB 0.000 19.013 19.000 0.022 0.000 0.831 6 R N 0.879 121.400 120.500 0.036 0.000 2.532 6 R HA 0.709 5.049 4.340 0.000 0.000 0.272 6 R C 0.527 176.844 176.300 0.029 0.000 1.032 6 R CA -0.069 56.052 56.100 0.036 0.000 1.089 6 R CB 1.609 31.937 30.300 0.047 0.000 1.098 6 R HN 1.083 nan 8.270 nan 0.000 0.526 7 A N 3.258 126.093 122.820 0.026 0.000 2.445 7 A HA 0.273 4.593 4.320 0.000 0.000 0.242 7 A C -1.804 175.793 177.584 0.022 0.000 1.075 7 A CA -1.061 50.989 52.037 0.021 0.000 0.777 7 A CB -0.391 18.620 19.000 0.019 0.000 1.013 7 A HN 0.490 nan 8.150 nan 0.000 0.493 8 P HA 0.279 nan 4.420 nan 0.000 0.272 8 P C -0.525 176.785 177.300 0.018 0.000 1.230 8 P CA -0.181 62.930 63.100 0.018 0.000 0.788 8 P CB 0.454 32.162 31.700 0.014 0.000 0.949 9 L N 2.485 123.719 121.223 0.018 0.000 2.439 9 L HA 0.322 4.662 4.340 0.000 0.000 0.261 9 L C -1.379 175.499 176.870 0.014 0.000 1.153 9 L CA -1.854 52.997 54.840 0.017 0.000 0.808 9 L CB 0.066 42.137 42.059 0.019 0.000 1.126 9 L HN 0.363 nan 8.230 nan 0.000 0.460 10 P HA 0.210 nan 4.420 nan 0.000 0.272 10 P C -2.631 174.676 177.300 0.011 0.000 1.240 10 P CA -1.320 61.787 63.100 0.011 0.000 0.791 10 P CB -0.426 31.280 31.700 0.011 0.000 0.978 11 P HA 0.117 nan 4.420 nan 0.000 0.264 11 P C 0.379 177.686 177.300 0.012 0.000 1.193 11 P CA 0.515 63.620 63.100 0.009 0.000 0.763 11 P CB 0.037 31.741 31.700 0.007 0.000 0.810 12 G N 1.698 110.506 108.800 0.013 0.000 2.425 12 G HA2 0.320 4.280 3.960 0.000 0.000 0.302 12 G HA3 0.320 4.280 3.960 0.000 0.000 0.302 12 G C -1.061 173.851 174.900 0.020 0.000 1.159 12 G CA -0.257 44.855 45.100 0.019 0.000 0.865 12 G HN 0.444 nan 8.290 nan 0.000 0.515 13 D N 1.169 121.584 120.400 0.025 0.000 2.414 13 D HA 0.410 5.050 4.640 0.000 0.000 0.232 13 D C 1.099 177.424 176.300 0.041 0.000 1.070 13 D CA -0.335 53.680 54.000 0.025 0.000 0.839 13 D CB 1.779 42.589 40.800 0.018 0.000 1.079 13 D HN 0.270 nan 8.370 nan 0.000 0.521 14 A N 3.733 126.585 122.820 0.053 0.000 1.930 14 A HA -0.011 4.309 4.320 0.000 0.000 0.217 14 A C 2.024 179.665 177.584 0.095 0.000 1.175 14 A CA 1.721 53.820 52.037 0.104 0.000 0.627 14 A CB -0.296 18.764 19.000 0.101 0.000 0.815 14 A HN 0.629 nan 8.150 nan 0.000 0.443 15 A N -0.089 122.759 122.820 0.047 0.000 1.873 15 A HA -0.134 4.186 4.320 0.000 0.000 0.215 15 A C 2.231 179.802 177.584 -0.021 0.000 1.186 15 A CA 1.362 53.407 52.037 0.012 0.000 0.616 15 A CB -0.477 18.529 19.000 0.011 0.000 0.823 15 A HN 0.522 nan 8.150 nan 0.000 0.442 16 R N -0.865 119.631 120.500 -0.006 0.000 2.091 16 R HA -0.148 4.192 4.340 0.000 0.000 0.238 16 R C 2.346 178.630 176.300 -0.028 0.000 1.136 16 R CA 1.289 57.380 56.100 -0.014 0.000 0.959 16 R CB -0.710 29.591 30.300 0.002 0.000 0.856 16 R HN 0.546 nan 8.270 nan 0.000 0.437 17 G N 0.733 109.529 108.800 -0.007 0.000 2.422 17 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 17 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 17 G C 1.258 176.037 174.900 -0.202 0.000 1.146 17 G CA 0.644 45.744 45.100 -0.000 0.000 0.769 17 G HN 0.409 nan 8.290 nan 0.000 0.547 18 E N 0.345 120.292 120.200 -0.421 0.000 2.077 18 E HA -0.151 4.199 4.350 0.000 0.000 0.193 18 E C 2.309 178.697 176.600 -0.353 0.000 0.989 18 E CA 1.248 57.130 56.400 -0.865 0.000 0.800 18 E CB -0.158 29.158 29.700 -0.640 0.000 0.746 18 E HN 0.478 nan 8.360 nan 0.000 0.452 19 K N 0.452 120.745 120.400 -0.179 0.000 2.026 19 K HA -0.170 4.150 4.320 0.000 0.000 0.208 19 K C 2.228 178.793 176.600 -0.058 0.000 1.048 19 K CA 1.340 57.574 56.287 -0.088 0.000 0.929 19 K CB -0.147 32.321 32.500 -0.054 0.000 0.713 19 K HN 0.179 nan 8.250 nan 0.000 0.439 20 L N 0.174 121.369 121.223 -0.046 0.000 2.083 20 L HA -0.152 4.188 4.340 0.000 0.000 0.209 20 L C 2.427 179.285 176.870 -0.020 0.000 1.083 20 L CA 1.132 55.962 54.840 -0.015 0.000 0.752 20 L CB -0.420 41.644 42.059 0.010 0.000 0.899 20 L HN 0.213 nan 8.230 nan 0.000 0.433 21 F N 0.912 120.752 119.950 -0.183 0.000 2.102 21 F HA -0.237 4.289 4.527 -0.000 0.000 0.298 21 F C 2.465 178.188 175.800 -0.129 0.000 1.105 21 F CA 1.654 59.550 58.000 -0.174 0.000 1.239 21 F CB -0.087 38.750 39.000 -0.272 0.000 0.991 21 F HN -0.143 nan 8.300 nan 0.000 0.474 22 K N -0.371 120.063 120.400 0.057 0.000 2.147 22 K HA -0.094 4.226 4.320 0.000 0.000 0.205 22 K C 2.250 178.817 176.600 -0.055 0.000 1.049 22 K CA 1.111 57.407 56.287 0.015 0.000 0.936 22 K CB -0.693 31.819 32.500 0.019 0.000 0.722 22 K HN 0.461 nan 8.250 nan 0.000 0.446 23 G N 0.434 109.199 108.800 -0.059 0.000 2.453 23 G HA2 -0.126 3.834 3.960 0.000 0.000 0.215 23 G HA3 -0.126 3.834 3.960 0.000 0.000 0.215 23 G C 1.495 176.362 174.900 -0.056 0.000 1.147 23 G CA 0.062 45.136 45.100 -0.044 0.000 0.802 23 G HN 0.079 nan 8.290 nan 0.000 0.535 24 R N -0.499 119.935 120.500 -0.110 0.000 2.394 24 R HA 0.406 4.746 4.340 0.000 0.000 0.220 24 R C 1.685 177.800 176.300 -0.309 0.000 0.887 24 R CA 0.799 56.845 56.100 -0.091 0.000 1.034 24 R CB 0.601 30.919 30.300 0.029 0.000 1.179 24 R HN 0.311 nan 8.270 nan 0.000 0.561 25 A N 0.196 122.700 122.820 -0.528 0.000 2.140 25 A HA 0.404 4.724 4.320 0.000 0.000 0.199 25 A C 1.881 179.143 177.584 -0.538 0.000 1.416 25 A CA 0.581 52.201 52.037 -0.695 0.000 1.018 25 A CB 0.087 18.342 19.000 -1.241 0.000 1.117 25 A HN 0.115 nan 8.150 nan 0.000 0.480 26 A N 0.796 123.326 122.820 -0.483 0.000 2.019 26 A HA -0.163 4.157 4.320 0.000 0.000 0.219 26 A C 2.058 179.597 177.584 -0.076 0.000 1.164 26 A CA 1.741 53.673 52.037 -0.174 0.000 0.644 26 A CB -0.428 18.566 19.000 -0.011 0.000 0.805 26 A HN 0.615 nan 8.150 nan 0.000 0.449 27 Q N -0.520 119.216 119.800 -0.107 0.000 2.369 27 Q HA -0.112 4.228 4.340 0.000 0.000 0.206 27 Q C 1.630 177.573 176.000 -0.096 0.000 0.963 27 Q CA 1.985 57.744 55.803 -0.073 0.000 0.894 27 Q CB -0.858 27.844 28.738 -0.059 0.000 0.965 27 Q HN 0.606 nan 8.270 nan 0.000 0.475 28 C N -0.018 119.180 119.300 -0.169 0.000 2.935 28 C HA 0.349 4.809 4.460 0.000 0.000 0.308 28 C C 0.537 175.313 174.990 -0.357 0.000 1.263 28 C CA -0.433 58.418 59.018 -0.278 0.000 1.738 28 C CB -0.342 27.155 27.740 -0.405 0.000 2.237 28 C HN 0.421 nan 8.230 nan 0.000 0.600 29 H N 1.150 120.174 119.070 -0.076 0.000 2.609 29 H HA 0.347 4.902 4.556 -0.000 0.000 0.344 29 H C -0.188 175.230 175.328 0.150 0.000 1.040 29 H CA 0.151 56.207 56.048 0.013 0.000 1.216 29 H CB 1.705 31.480 29.762 0.021 0.000 1.529 29 H HN 0.254 nan 8.280 nan 0.000 0.519 30 T N -0.777 113.939 114.554 0.270 0.000 2.899 30 T HA 0.551 4.901 4.350 0.000 0.000 0.284 30 T C 0.990 175.842 174.700 0.254 0.000 1.004 30 T CA -0.322 61.920 62.100 0.238 0.000 1.043 30 T CB 1.687 70.637 68.868 0.135 0.000 1.013 30 T HN 0.608 nan 8.240 nan 0.000 0.518 31 A N 1.405 124.329 122.820 0.174 0.000 2.551 31 A HA 0.323 4.643 4.320 0.000 0.000 0.252 31 A C 0.579 178.217 177.584 0.090 0.000 1.199 31 A CA -0.513 51.553 52.037 0.048 0.000 0.972 31 A CB -0.539 18.361 19.000 -0.168 0.000 1.153 31 A HN 0.979 nan 8.150 nan 0.000 0.559 32 N N -0.389 118.348 118.700 0.062 0.000 2.508 32 N HA 0.324 5.064 4.740 0.000 0.000 0.285 32 N C -0.029 175.355 175.510 -0.209 0.000 1.144 32 N CA -0.561 52.469 53.050 -0.033 0.000 0.978 32 N CB 0.434 38.900 38.487 -0.035 0.000 1.180 32 N HN 0.233 nan 8.380 nan 0.000 0.484 33 Q N 0.542 119.961 119.800 -0.635 0.000 2.263 33 Q HA 0.116 4.456 4.340 0.000 0.000 0.289 33 Q C 0.905 176.694 176.000 -0.352 0.000 1.061 33 Q CA 1.036 56.285 55.803 -0.923 0.000 0.927 33 Q CB -0.003 28.068 28.738 -1.111 0.000 1.154 33 Q HN 1.030 nan 8.270 nan 0.000 0.378 34 G N 2.737 111.413 108.800 -0.207 0.000 2.184 34 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 34 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 34 G C 0.389 175.262 174.900 -0.045 0.000 0.975 34 G CA -0.036 45.010 45.100 -0.091 0.000 0.642 34 G HN 0.952 nan 8.290 nan 0.000 0.536 35 G N -0.079 108.698 108.800 -0.038 0.000 2.636 35 G HA2 0.652 4.612 3.960 0.000 0.000 0.246 35 G HA3 0.652 4.612 3.960 0.000 0.000 0.246 35 G C 0.552 175.474 174.900 0.037 0.000 1.216 35 G CA 0.600 45.705 45.100 0.007 0.000 0.854 35 G HN 1.545 nan 8.290 nan 0.000 0.572 36 A N 1.074 123.921 122.820 0.044 0.000 2.322 36 A HA 0.511 4.831 4.320 0.000 0.000 0.269 36 A C 0.575 178.204 177.584 0.074 0.000 1.094 36 A CA -0.703 51.365 52.037 0.051 0.000 0.807 36 A CB 0.368 19.392 19.000 0.039 0.000 1.047 36 A HN 0.658 nan 8.150 nan 0.000 0.487 37 N N -0.029 118.725 118.700 0.090 0.000 2.482 37 N HA 0.475 5.215 4.740 0.000 0.000 0.260 37 N C 0.561 176.128 175.510 0.094 0.000 1.236 37 N CA 0.922 54.050 53.050 0.128 0.000 0.938 37 N CB 1.324 39.938 38.487 0.211 0.000 1.128 37 N HN 0.844 nan 8.380 nan 0.000 0.448 38 G N -0.853 108.003 108.800 0.094 0.000 3.265 38 G HA2 0.216 4.176 3.960 0.000 0.000 0.171 38 G HA3 0.216 4.176 3.960 0.000 0.000 0.171 38 G C 0.835 175.772 174.900 0.062 0.000 1.110 38 G CA -0.241 44.888 45.100 0.048 0.000 0.855 38 G HN 0.266 nan 8.290 nan 0.000 0.658 39 V N 1.224 121.136 119.914 -0.004 0.000 2.282 39 V HA 0.111 4.231 4.120 0.000 0.000 0.249 39 V C 1.789 177.899 176.094 0.027 0.000 1.057 39 V CA 2.149 64.446 62.300 -0.005 0.000 1.032 39 V CB -1.045 30.739 31.823 -0.064 0.000 0.645 39 V HN 0.787 nan 8.190 nan 0.000 0.447 40 G N -0.514 108.175 108.800 -0.186 0.000 2.644 40 G HA2 0.608 4.568 3.960 0.000 0.000 0.307 40 G HA3 0.608 4.568 3.960 0.000 0.000 0.307 40 G C -2.958 171.725 174.900 -0.363 0.000 1.250 40 G CA -1.321 43.526 45.100 -0.421 0.000 0.996 40 G HN 0.170 nan 8.290 nan 0.000 0.489 41 P HA 0.048 nan 4.420 nan 0.000 0.274 41 P C -0.282 177.063 177.300 0.076 0.000 1.237 41 P CA -0.584 62.318 63.100 -0.330 0.000 0.793 41 P CB 0.952 32.341 31.700 -0.518 0.000 0.977 42 N N 1.836 120.592 118.700 0.094 0.000 2.412 42 N HA -0.021 4.719 4.740 0.000 0.000 0.254 42 N C 0.278 175.849 175.510 0.103 0.000 1.232 42 N CA 0.179 53.306 53.050 0.127 0.000 0.880 42 N CB 0.241 38.794 38.487 0.110 0.000 1.076 42 N HN 0.362 nan 8.380 nan 0.000 0.458 43 L N 3.336 124.614 121.223 0.091 0.000 2.857 43 L HA 0.145 4.485 4.340 0.000 0.000 0.249 43 L C 0.106 176.963 176.870 -0.022 0.000 1.172 43 L CA -0.551 54.283 54.840 -0.010 0.000 0.980 43 L CB -0.310 41.693 42.059 -0.094 0.000 1.299 43 L HN 0.557 nan 8.230 nan 0.000 0.535 44 Y N 1.388 121.644 120.300 -0.073 0.000 2.610 44 Y HA 0.255 4.806 4.550 0.001 0.000 0.332 44 Y C 1.495 177.351 175.900 -0.073 0.000 1.201 44 Y CA 0.927 58.968 58.100 -0.098 0.000 1.465 44 Y CB 0.802 39.222 38.460 -0.067 0.000 1.283 44 Y HN 0.278 nan 8.280 nan 0.000 0.563 45 G N 4.900 113.355 108.800 -0.575 0.000 2.179 45 G HA2 -0.361 3.599 3.960 0.000 0.000 0.257 45 G HA3 -0.361 3.599 3.960 0.000 0.000 0.257 45 G C 0.697 175.507 174.900 -0.150 0.000 1.010 45 G CA 0.506 45.401 45.100 -0.341 0.000 0.736 45 G HN 0.786 nan 8.290 nan 0.000 0.513 46 L N 0.205 121.335 121.223 -0.154 0.000 2.046 46 L HA 0.197 4.537 4.340 0.000 0.000 0.208 46 L C 1.824 178.671 176.870 -0.039 0.000 1.077 46 L CA 1.496 56.284 54.840 -0.086 0.000 0.747 46 L CB -0.281 41.680 42.059 -0.164 0.000 0.896 46 L HN 0.239 nan 8.230 nan 0.000 0.432 47 V N 1.449 121.307 119.914 -0.093 0.000 2.540 47 V HA 0.353 4.473 4.120 0.000 0.000 0.297 47 V C 1.515 177.596 176.094 -0.020 0.000 1.024 47 V CA 0.699 62.974 62.300 -0.041 0.000 1.105 47 V CB -0.151 31.620 31.823 -0.087 0.000 0.938 47 V HN 0.722 nan 8.190 nan 0.000 0.482 48 G N 4.075 112.887 108.800 0.019 0.000 2.179 48 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 48 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 48 G C 0.449 175.313 174.900 -0.061 0.000 0.977 48 G CA 0.286 45.366 45.100 -0.033 0.000 0.641 48 G HN 0.635 nan 8.290 nan 0.000 0.533 49 R N 0.650 121.165 120.500 0.025 0.000 2.490 49 R HA 0.319 4.659 4.340 0.000 0.000 0.280 49 R C 0.367 176.641 176.300 -0.043 0.000 1.077 49 R CA -0.674 55.450 56.100 0.040 0.000 1.065 49 R CB 0.198 30.588 30.300 0.150 0.000 1.003 49 R HN 0.410 nan 8.270 nan 0.000 0.470 50 H N 1.104 120.165 119.070 -0.016 0.000 3.001 50 H HA -0.047 4.509 4.556 -0.000 0.000 0.334 50 H C 0.418 175.694 175.328 -0.088 0.000 1.034 50 H CA 0.513 56.505 56.048 -0.093 0.000 1.420 50 H CB 0.710 30.431 29.762 -0.069 0.000 1.405 50 H HN 0.608 nan 8.280 nan 0.000 0.593 51 S N 1.319 116.927 115.700 -0.152 0.000 2.579 51 S HA 0.257 4.727 4.470 0.000 0.000 0.275 51 S C 1.264 175.794 174.600 -0.116 0.000 1.345 51 S CA -0.108 58.031 58.200 -0.102 0.000 1.031 51 S CB 1.066 64.040 63.200 -0.377 0.000 0.892 51 S HN 0.960 nan 8.310 nan 0.000 0.529 52 G N 1.185 109.818 108.800 -0.278 0.000 2.176 52 G HA2 -0.220 3.740 3.960 0.000 0.000 0.252 52 G HA3 -0.220 3.740 3.960 0.000 0.000 0.252 52 G C 0.395 174.984 174.900 -0.518 0.000 1.024 52 G CA 0.684 45.195 45.100 -0.981 0.000 0.755 52 G HN 1.948 nan 8.290 nan 0.000 0.507 53 T N -2.556 111.978 114.554 -0.034 0.000 3.262 53 T HA 0.524 4.874 4.350 0.000 0.000 0.300 53 T C 0.800 175.676 174.700 0.292 0.000 0.959 53 T CA -0.064 62.137 62.100 0.168 0.000 0.936 53 T CB 0.104 69.032 68.868 0.100 0.000 1.169 53 T HN 0.457 nan 8.240 nan 0.000 0.532 54 I N 2.800 123.633 120.570 0.438 0.000 2.710 54 I HA 0.111 4.281 4.170 0.000 0.000 0.286 54 I C 0.905 177.193 176.117 0.284 0.000 1.181 54 I CA -0.272 61.220 61.300 0.320 0.000 1.430 54 I CB 0.599 38.768 38.000 0.282 0.000 1.367 54 I HN 0.384 nan 8.210 nan 0.000 0.577 55 E N 5.155 125.470 120.200 0.193 0.000 2.558 55 E HA 0.010 4.360 4.350 0.000 0.000 0.255 55 E C 1.174 177.863 176.600 0.148 0.000 0.968 55 E CA 0.883 57.373 56.400 0.150 0.000 0.939 55 E CB 0.253 30.019 29.700 0.110 0.000 0.921 55 E HN 0.880 nan 8.360 nan 0.000 0.477 56 G N 3.508 112.382 108.800 0.123 0.000 2.234 56 G HA2 -0.359 3.601 3.960 0.000 0.000 0.260 56 G HA3 -0.359 3.601 3.960 0.000 0.000 0.260 56 G C -0.168 174.765 174.900 0.056 0.000 0.987 56 G CA 0.509 45.657 45.100 0.080 0.000 0.625 56 G HN 0.646 nan 8.290 nan 0.000 0.532 57 Y N 1.850 122.138 120.300 -0.020 0.000 2.319 57 Y HA 0.540 5.090 4.550 -0.000 0.000 0.328 57 Y C 0.527 176.301 175.900 -0.209 0.000 1.133 57 Y CA -0.202 57.782 58.100 -0.193 0.000 1.265 57 Y CB 1.115 39.328 38.460 -0.413 0.000 1.218 57 Y HN 0.545 nan 8.280 nan 0.000 0.508 58 A N 7.046 129.303 122.820 -0.938 0.000 2.341 58 A HA 0.409 4.729 4.320 0.000 0.000 0.326 58 A C -1.470 175.837 177.584 -0.462 0.000 1.402 58 A CA -0.374 51.379 52.037 -0.473 0.000 0.957 58 A CB -0.650 18.137 19.000 -0.355 0.000 1.151 58 A HN 0.780 nan 8.150 nan 0.000 0.533 59 Y N 1.429 121.759 120.300 0.050 0.000 2.326 59 Y HA 0.374 4.924 4.550 0.000 0.000 0.324 59 Y C 1.553 177.533 175.900 0.133 0.000 1.291 59 Y CA 0.337 58.576 58.100 0.232 0.000 1.348 59 Y CB 0.991 39.614 38.460 0.272 0.000 1.294 59 Y HN 0.782 nan 8.280 nan 0.000 0.525 60 S N 0.629 116.538 115.700 0.349 0.000 2.572 60 S HA 0.023 4.493 4.470 0.000 0.000 0.267 60 S C 0.880 175.598 174.600 0.196 0.000 1.361 60 S CA -0.478 57.856 58.200 0.224 0.000 1.009 60 S CB 0.685 64.012 63.200 0.213 0.000 0.888 60 S HN 0.757 nan 8.310 nan 0.000 0.553 61 K N 1.277 121.754 120.400 0.129 0.000 2.063 61 K HA -0.145 4.175 4.320 0.000 0.000 0.208 61 K C 2.514 179.167 176.600 0.089 0.000 1.048 61 K CA 1.469 57.813 56.287 0.095 0.000 0.928 61 K CB -0.806 31.733 32.500 0.066 0.000 0.713 61 K HN 0.732 nan 8.250 nan 0.000 0.442 62 A N 1.634 124.515 122.820 0.102 0.000 1.865 62 A HA -0.254 4.066 4.320 0.000 0.000 0.217 62 A C 1.942 179.584 177.584 0.096 0.000 1.191 62 A CA 2.050 54.141 52.037 0.091 0.000 0.623 62 A CB -0.828 18.241 19.000 0.115 0.000 0.826 62 A HN 0.435 nan 8.150 nan 0.000 0.444 63 N N -0.699 118.097 118.700 0.159 0.000 2.270 63 N HA 0.002 4.742 4.740 0.000 0.000 0.181 63 N C 1.839 177.326 175.510 -0.037 0.000 1.016 63 N CA 0.865 53.999 53.050 0.140 0.000 0.870 63 N CB -0.200 38.487 38.487 0.334 0.000 0.979 63 N HN 0.410 nan 8.380 nan 0.000 0.431 64 A N 0.785 123.615 122.820 0.017 0.000 1.933 64 A HA -0.136 4.184 4.320 0.000 0.000 0.218 64 A C 1.761 179.310 177.584 -0.059 0.000 1.175 64 A CA 1.355 53.361 52.037 -0.052 0.000 0.628 64 A CB -0.311 18.734 19.000 0.074 0.000 0.814 64 A HN 0.420 nan 8.150 nan 0.000 0.444 65 E N 0.020 120.206 120.200 -0.023 0.000 2.479 65 E HA -0.020 4.330 4.350 0.000 0.000 0.193 65 E C 1.927 178.493 176.600 -0.055 0.000 1.049 65 E CA 0.498 56.879 56.400 -0.032 0.000 0.870 65 E CB 0.085 29.778 29.700 -0.012 0.000 0.944 65 E HN 0.792 nan 8.360 nan 0.000 0.492 66 S N 0.199 115.860 115.700 -0.066 0.000 2.400 66 S HA -0.112 4.358 4.470 0.000 0.000 0.232 66 S C 1.887 176.405 174.600 -0.136 0.000 1.025 66 S CA 0.660 58.805 58.200 -0.091 0.000 0.993 66 S CB -0.612 62.548 63.200 -0.066 0.000 0.808 66 S HN 0.342 nan 8.310 nan 0.000 0.478 67 G N 1.102 109.822 108.800 -0.133 0.000 2.283 67 G HA2 -0.207 3.753 3.960 0.000 0.000 0.280 67 G HA3 -0.207 3.753 3.960 0.000 0.000 0.280 67 G C 0.148 174.956 174.900 -0.154 0.000 1.029 67 G CA 0.560 45.591 45.100 -0.115 0.000 0.840 67 G HN 1.624 nan 8.290 nan 0.000 0.505 68 V N -3.557 116.190 119.914 -0.278 0.000 3.093 68 V HA 0.911 5.031 4.120 0.000 0.000 0.320 68 V C 0.396 176.201 176.094 -0.483 0.000 1.093 68 V CA -1.171 60.911 62.300 -0.363 0.000 1.016 68 V CB 2.350 33.912 31.823 -0.435 0.000 1.096 68 V HN 0.542 nan 8.190 nan 0.000 0.452 69 V N 1.205 120.850 119.914 -0.448 0.000 2.459 69 V HA 0.333 4.453 4.120 0.000 0.000 0.295 69 V C -0.590 175.270 176.094 -0.390 0.000 1.029 69 V CA -0.302 61.731 62.300 -0.445 0.000 0.874 69 V CB 1.579 33.182 31.823 -0.367 0.000 0.985 69 V HN 1.028 nan 8.190 nan 0.000 0.438 70 W N 3.782 125.004 121.300 -0.129 0.000 1.303 70 W HA 0.251 4.911 4.660 -0.000 0.000 0.478 70 W C 1.212 177.667 176.519 -0.106 0.000 0.604 70 W CA -0.606 56.666 57.345 -0.122 0.000 2.319 70 W CB -0.029 29.355 29.460 -0.127 0.000 1.443 70 W HN 0.679 nan 8.180 nan 0.000 0.249 71 T N -2.279 112.320 114.554 0.075 0.000 2.828 71 T HA 0.157 4.507 4.350 0.000 0.000 0.290 71 T C -1.519 173.222 174.700 0.069 0.000 1.019 71 T CA -1.571 60.554 62.100 0.041 0.000 1.031 71 T CB 1.380 70.244 68.868 -0.006 0.000 1.001 71 T HN -0.128 nan 8.240 nan 0.000 0.531 72 P HA -0.147 nan 4.420 nan 0.000 0.216 72 P C 1.443 178.770 177.300 0.045 0.000 1.150 72 P CA 1.239 64.361 63.100 0.037 0.000 0.843 72 P CB -0.063 31.646 31.700 0.016 0.000 0.787 73 D N -0.688 119.735 120.400 0.039 0.000 2.144 73 D HA -0.106 4.534 4.640 0.000 0.000 0.199 73 D C 1.738 178.072 176.300 0.056 0.000 0.984 73 D CA 1.183 55.208 54.000 0.042 0.000 0.834 73 D CB -0.991 39.830 40.800 0.035 0.000 0.955 73 D HN 0.071 nan 8.370 nan 0.000 0.465 74 V N 1.064 121.017 119.914 0.065 0.000 2.407 74 V HA -0.142 3.978 4.120 0.000 0.000 0.245 74 V C 2.877 179.022 176.094 0.085 0.000 1.041 74 V CA 0.772 63.107 62.300 0.058 0.000 1.040 74 V CB -0.554 31.286 31.823 0.028 0.000 0.671 74 V HN 0.128 nan 8.190 nan 0.000 0.455 75 L N 0.526 121.863 121.223 0.190 0.000 2.079 75 L HA -0.236 4.104 4.340 0.000 0.000 0.210 75 L C 2.415 179.330 176.870 0.075 0.000 1.081 75 L CA 2.015 56.946 54.840 0.153 0.000 0.752 75 L CB -0.657 41.450 42.059 0.079 0.000 0.896 75 L HN 0.456 nan 8.230 nan 0.000 0.433 76 D N -0.031 120.399 120.400 0.051 0.000 2.087 76 D HA -0.166 4.474 4.640 0.000 0.000 0.192 76 D C 2.020 178.337 176.300 0.028 0.000 0.993 76 D CA 1.707 55.729 54.000 0.037 0.000 0.828 76 D CB -0.022 40.801 40.800 0.038 0.000 0.968 76 D HN 0.071 nan 8.370 nan 0.000 0.448 77 V N -0.049 119.878 119.914 0.021 0.000 2.427 77 V HA -0.182 3.938 4.120 0.000 0.000 0.248 77 V C 2.281 178.370 176.094 -0.009 0.000 1.051 77 V CA 1.680 64.007 62.300 0.045 0.000 1.048 77 V CB -1.032 30.875 31.823 0.141 0.000 0.666 77 V HN 0.279 nan 8.190 nan 0.000 0.456 78 Y N 1.068 121.132 120.300 -0.394 0.000 2.114 78 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 78 Y C 2.177 178.031 175.900 -0.076 0.000 1.143 78 Y CA 1.627 59.480 58.100 -0.412 0.000 1.135 78 Y CB -0.404 37.758 38.460 -0.496 0.000 0.980 78 Y HN 0.138 nan 8.280 nan 0.000 0.499 79 L N 0.310 121.454 121.223 -0.131 0.000 2.191 79 L HA -0.183 4.157 4.340 0.000 0.000 0.212 79 L C 2.492 179.346 176.870 -0.027 0.000 1.103 79 L CA 1.655 56.421 54.840 -0.123 0.000 0.769 79 L CB -0.602 41.447 42.059 -0.017 0.000 0.908 79 L HN 0.352 nan 8.230 nan 0.000 0.438 80 E N 0.529 120.718 120.200 -0.018 0.000 2.110 80 E HA -0.217 4.133 4.350 0.000 0.000 0.193 80 E C 0.552 177.130 176.600 -0.037 0.000 0.988 80 E CA 0.937 57.331 56.400 -0.009 0.000 0.804 80 E CB 0.326 30.038 29.700 0.019 0.000 0.745 80 E HN 0.270 nan 8.360 nan 0.000 0.458 81 N N -0.251 118.432 118.700 -0.028 0.000 3.151 81 N HA 0.184 4.924 4.740 0.000 0.000 0.219 81 N C -2.971 172.555 175.510 0.025 0.000 1.434 81 N CA -1.331 51.707 53.050 -0.021 0.000 0.767 81 N CB 1.156 39.657 38.487 0.023 0.000 1.564 81 N HN -0.169 nan 8.380 nan 0.000 0.612 85 F N 1.966 122.006 119.950 0.150 0.000 2.234 85 F HA 0.300 4.827 4.527 -0.000 0.000 0.296 85 F C 0.988 176.909 175.800 0.201 0.000 1.089 85 F CA 0.988 59.108 58.000 0.200 0.000 1.343 85 F CB 0.464 39.665 39.000 0.335 0.000 1.040 85 F HN 0.007 nan 8.300 nan 0.000 0.498 86 M N 2.484 122.309 119.600 0.374 0.000 2.693 86 M HA 0.318 4.798 4.480 0.000 0.000 0.224 86 M C -2.646 173.772 176.300 0.198 0.000 1.149 86 M CA -2.153 53.303 55.300 0.259 0.000 0.622 86 M CB 0.526 33.425 32.600 0.498 0.000 1.443 86 M HN -0.235 nan 8.290 nan 0.000 0.431 87 P HA 0.146 nan 4.420 nan 0.000 0.265 87 P C 0.754 178.111 177.300 0.095 0.000 1.193 87 P CA 1.336 64.492 63.100 0.094 0.000 0.765 87 P CB 0.739 32.470 31.700 0.053 0.000 0.823 88 G N 1.142 110.002 108.800 0.100 0.000 2.195 88 G HA2 -0.241 3.719 3.960 0.000 0.000 0.246 88 G HA3 -0.241 3.719 3.960 0.000 0.000 0.246 88 G C 0.490 175.472 174.900 0.137 0.000 0.984 88 G CA 0.278 45.439 45.100 0.101 0.000 0.633 88 G HN 0.831 nan 8.290 nan 0.000 0.525 89 T N 0.791 115.453 114.554 0.180 0.000 2.906 89 T HA 0.397 4.747 4.350 0.000 0.000 0.320 89 T C 1.602 176.414 174.700 0.185 0.000 1.088 89 T CA 1.180 63.416 62.100 0.226 0.000 1.120 89 T CB 0.380 69.434 68.868 0.310 0.000 1.000 89 T HN 0.636 nan 8.240 nan 0.000 0.550 90 K N 3.674 124.191 120.400 0.195 0.000 2.397 90 K HA 0.245 4.565 4.320 0.000 0.000 0.202 90 K C 0.659 177.348 176.600 0.149 0.000 1.022 90 K CA -0.339 56.039 56.287 0.152 0.000 1.141 90 K CB 0.031 32.615 32.500 0.140 0.000 0.857 90 K HN 0.550 nan 8.250 nan 0.000 0.514 91 M N 2.231 121.941 119.600 0.183 0.000 2.194 91 M HA 0.092 4.572 4.480 0.000 0.000 0.347 91 M C -0.831 175.557 176.300 0.147 0.000 1.439 91 M CA 0.253 55.651 55.300 0.163 0.000 1.131 91 M CB 0.920 33.652 32.600 0.220 0.000 1.733 91 M HN -0.015 nan 8.290 nan 0.000 0.467 92 S N 6.235 122.005 115.700 0.116 0.000 3.965 92 S HA 0.291 4.761 4.470 0.000 0.000 0.195 92 S C -1.086 173.615 174.600 0.169 0.000 1.449 92 S CA -0.300 57.964 58.200 0.107 0.000 0.965 92 S CB -0.747 62.492 63.200 0.066 0.000 1.459 92 S HN 0.586 nan 8.310 nan 0.000 0.476 93 F N 1.298 121.230 119.950 -0.030 0.000 2.536 93 F HA 0.593 5.120 4.527 0.000 0.000 0.322 93 F C 0.591 176.352 175.800 -0.066 0.000 1.144 93 F CA -1.113 56.851 58.000 -0.059 0.000 0.924 93 F CB 0.844 39.793 39.000 -0.085 0.000 1.181 93 F HN 0.267 nan 8.300 nan 0.000 0.438 94 A N 3.810 126.296 122.820 -0.556 0.000 1.898 94 A HA 0.481 4.801 4.320 0.000 0.000 0.216 94 A C 1.157 178.441 177.584 -0.500 0.000 1.181 94 A CA 1.296 53.079 52.037 -0.424 0.000 0.620 94 A CB -1.070 17.725 19.000 -0.342 0.000 0.819 94 A HN 1.792 nan 8.150 nan 0.000 0.442 95 G N -2.866 105.350 108.800 -0.974 0.000 2.340 95 G HA2 0.300 4.260 3.960 0.000 0.000 0.527 95 G HA3 0.300 4.260 3.960 0.000 0.000 0.527 95 G C -0.843 173.814 174.900 -0.405 0.000 1.381 95 G CA -0.420 44.363 45.100 -0.528 0.000 1.001 95 G HN 0.312 nan 8.290 nan 0.000 0.626 96 M N 0.675 120.214 119.600 -0.102 0.000 2.085 96 M HA 0.352 4.832 4.480 0.000 0.000 0.309 96 M C 0.970 177.257 176.300 -0.022 0.000 0.947 96 M CA -0.767 54.519 55.300 -0.023 0.000 0.918 96 M CB 2.128 34.785 32.600 0.094 0.000 1.504 96 M HN 0.631 nan 8.290 nan 0.000 0.420 97 K N 2.354 122.732 120.400 -0.037 0.000 2.217 97 K HA 0.059 4.379 4.320 0.000 0.000 0.202 97 K C -0.041 176.555 176.600 -0.006 0.000 1.051 97 K CA 1.195 57.467 56.287 -0.024 0.000 0.952 97 K CB 0.438 32.920 32.500 -0.031 0.000 0.736 97 K HN 0.427 nan 8.250 nan 0.000 0.453 98 K N 1.283 121.683 120.400 0.000 0.000 2.285 98 K HA 0.107 4.427 4.320 0.000 0.000 0.286 98 K C -2.205 174.404 176.600 0.014 0.000 1.072 98 K CA -1.838 54.453 56.287 0.006 0.000 0.913 98 K CB 1.338 33.842 32.500 0.006 0.000 1.067 98 K HN -0.067 nan 8.250 nan 0.000 0.479 99 P HA -0.236 nan 4.420 nan 0.000 0.216 99 P C 1.298 178.609 177.300 0.019 0.000 1.153 99 P CA 1.172 64.282 63.100 0.017 0.000 0.858 99 P CB 0.357 32.066 31.700 0.015 0.000 0.789 100 Q N 0.401 120.210 119.800 0.016 0.000 2.124 100 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 100 Q C 2.037 178.049 176.000 0.021 0.000 0.977 100 Q CA 1.711 57.524 55.803 0.017 0.000 0.850 100 Q CB -0.741 28.005 28.738 0.013 0.000 0.901 100 Q HN 0.322 nan 8.270 nan 0.000 0.429 101 E N -0.434 119.779 120.200 0.023 0.000 2.077 101 E HA -0.172 4.178 4.350 0.000 0.000 0.193 101 E C 2.135 178.759 176.600 0.040 0.000 0.989 101 E CA 0.942 57.360 56.400 0.030 0.000 0.800 101 E CB -0.095 29.624 29.700 0.031 0.000 0.746 101 E HN 0.337 nan 8.360 nan 0.000 0.452 102 R N 0.536 121.059 120.500 0.039 0.000 2.081 102 R HA -0.080 4.260 4.340 0.000 0.000 0.235 102 R C 2.415 178.737 176.300 0.037 0.000 1.131 102 R CA 1.059 57.184 56.100 0.042 0.000 0.960 102 R CB -0.335 29.987 30.300 0.036 0.000 0.856 102 R HN 0.098 nan 8.270 nan 0.000 0.436 103 A N 1.658 124.497 122.820 0.031 0.000 1.902 103 A HA -0.201 4.119 4.320 0.000 0.000 0.217 103 A C 1.549 179.154 177.584 0.034 0.000 1.181 103 A CA 1.813 53.867 52.037 0.028 0.000 0.623 103 A CB -0.357 18.657 19.000 0.022 0.000 0.818 103 A HN 0.167 nan 8.150 nan 0.000 0.443 104 D N -0.268 120.155 120.400 0.038 0.000 2.097 104 D HA -0.101 4.539 4.640 0.000 0.000 0.195 104 D C 2.103 178.449 176.300 0.078 0.000 0.989 104 D CA 1.473 55.501 54.000 0.047 0.000 0.827 104 D CB -0.587 40.234 40.800 0.035 0.000 0.966 104 D HN 0.195 nan 8.370 nan 0.000 0.456 105 V N 1.277 121.240 119.914 0.082 0.000 2.332 105 V HA -0.232 3.888 4.120 0.000 0.000 0.248 105 V C 2.520 178.687 176.094 0.121 0.000 1.055 105 V CA 1.204 63.583 62.300 0.131 0.000 1.038 105 V CB -0.405 31.482 31.823 0.107 0.000 0.651 105 V HN 0.195 nan 8.190 nan 0.000 0.450 106 I N 0.410 121.015 120.570 0.059 0.000 2.226 106 I HA -0.241 3.929 4.170 0.000 0.000 0.245 106 I C 2.660 178.780 176.117 0.004 0.000 1.100 106 I CA 1.489 62.800 61.300 0.020 0.000 1.374 106 I CB -0.616 37.393 38.000 0.014 0.000 1.057 106 I HN 0.290 nan 8.210 nan 0.000 0.413 107 A N 0.165 123.001 122.820 0.026 0.000 1.933 107 A HA -0.286 4.034 4.320 0.000 0.000 0.218 107 A C 2.298 179.893 177.584 0.017 0.000 1.175 107 A CA 1.629 53.675 52.037 0.014 0.000 0.628 107 A CB -0.985 18.032 19.000 0.029 0.000 0.814 107 A HN 0.544 nan 8.150 nan 0.000 0.444 108 Y N 0.624 120.885 120.300 -0.065 0.000 2.163 108 Y HA -0.135 4.414 4.550 -0.000 0.000 0.288 108 Y C 1.891 177.693 175.900 -0.164 0.000 1.136 108 Y CA 1.752 59.789 58.100 -0.106 0.000 1.147 108 Y CB -0.410 37.989 38.460 -0.101 0.000 0.987 108 Y HN 0.206 nan 8.280 nan 0.000 0.509 109 L N 0.117 121.178 121.223 -0.269 0.000 2.127 109 L HA -0.231 4.109 4.340 0.000 0.000 0.211 109 L C 2.274 178.926 176.870 -0.364 0.000 1.089 109 L CA 1.736 56.339 54.840 -0.394 0.000 0.757 109 L CB -0.569 41.368 42.059 -0.202 0.000 0.899 109 L HN 0.286 nan 8.230 nan 0.000 0.434 110 E N -0.452 119.602 120.200 -0.243 0.000 2.204 110 E HA -0.174 4.176 4.350 0.000 0.000 0.194 110 E C 2.032 178.490 176.600 -0.237 0.000 0.989 110 E CA 1.555 57.837 56.400 -0.197 0.000 0.824 110 E CB 0.018 29.649 29.700 -0.115 0.000 0.756 110 E HN 0.572 nan 8.360 nan 0.000 0.477 111 T N -1.287 113.093 114.554 -0.289 0.000 3.113 111 T HA 0.032 4.382 4.350 0.000 0.000 0.256 111 T C 1.032 175.533 174.700 -0.332 0.000 1.131 111 T CA 0.039 61.983 62.100 -0.260 0.000 1.074 111 T CB -0.155 68.587 68.868 -0.211 0.000 0.944 111 T HN -0.001 nan 8.240 nan 0.000 0.516 112 L N 2.511 123.441 121.223 -0.487 0.000 2.437 112 L HA 0.416 4.756 4.340 0.000 0.000 0.243 112 L C 0.453 176.721 176.870 -1.003 0.000 1.346 112 L CA -0.418 54.039 54.840 -0.639 0.000 1.233 112 L CB -0.734 40.946 42.059 -0.633 0.000 1.436 112 L HN 0.455 nan 8.230 nan 0.000 0.416 113 K N -0.559 119.494 120.400 -0.578 0.000 2.466 113 K HA 0.909 5.229 4.320 0.000 0.000 0.277 113 K C -0.123 176.454 176.600 -0.039 0.000 1.039 113 K CA -0.481 55.567 56.287 -0.397 0.000 0.904 113 K CB 1.918 34.257 32.500 -0.268 0.000 1.506 113 K HN 0.137 nan 8.250 nan 0.000 0.441 114 G N 0.000 108.810 108.800 0.017 0.000 5.446 114 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 114 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 114 G CA 0.000 45.168 45.100 0.113 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925