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 2fvh_1_A DATA FIRST_RESID 2 DATA SEQUENCE RLTPHEQERL LLSYAAELAR RRRARGLRLN HPEAIAVIAD HILEGARDGR DATA SEQUENCE TVAELMASGR EVLGRDDVME GVPEMLAEVQ VEATFPDGTK LVTVHQPIA 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.299 176.300 -0.001 0.000 0.893 2 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 2 R CB 0.000 nan 30.300 nan 0.000 0.687 3 L N 3.017 124.240 121.223 0.000 0.000 2.329 3 L HA 0.608 4.948 4.340 -0.000 0.000 0.279 3 L C 0.721 177.595 176.870 0.006 0.000 1.014 3 L CA -0.913 53.930 54.840 0.005 0.000 0.814 3 L CB 2.269 44.334 42.059 0.009 0.000 1.257 3 L HN 0.457 nan 8.230 nan 0.000 0.424 4 T N -0.659 113.900 114.554 0.008 0.000 2.860 4 T HA 0.162 4.512 4.350 -0.000 0.000 0.299 4 T C -1.873 172.841 174.700 0.023 0.000 1.045 4 T CA -1.367 60.733 62.100 -0.000 0.000 1.071 4 T CB 0.880 69.739 68.868 -0.014 0.000 0.985 4 T HN 0.336 nan 8.240 nan 0.000 0.537 5 P HA -0.195 nan 4.420 nan 0.000 0.217 5 P C 1.407 178.795 177.300 0.148 0.000 1.158 5 P CA 1.642 64.778 63.100 0.061 0.000 0.887 5 P CB -0.139 31.586 31.700 0.043 0.000 0.792 6 H N -0.934 118.137 119.070 0.003 0.000 2.353 6 H HA -0.094 4.462 4.556 0.000 0.000 0.300 6 H C 2.038 177.368 175.328 0.002 0.000 1.090 6 H CA 0.870 56.920 56.048 0.003 0.000 1.327 6 H CB 0.006 29.770 29.762 0.004 0.000 1.383 6 H HN 0.278 nan 8.280 nan 0.000 0.508 7 E N 0.788 121.067 120.200 0.132 0.000 2.051 7 E HA -0.191 4.158 4.350 -0.000 0.000 0.192 7 E C 2.323 178.950 176.600 0.045 0.000 0.991 7 E CA 0.881 57.320 56.400 0.065 0.000 0.799 7 E CB 0.012 29.738 29.700 0.043 0.000 0.748 7 E HN 0.525 nan 8.360 nan 0.000 0.449 8 Q N 0.537 120.365 119.800 0.047 0.000 2.061 8 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 8 Q C 2.199 178.220 176.000 0.035 0.000 0.984 8 Q CA 1.503 57.327 55.803 0.034 0.000 0.846 8 Q CB -0.115 28.641 28.738 0.030 0.000 0.902 8 Q HN 0.297 nan 8.270 nan 0.000 0.421 9 E N 0.209 120.435 120.200 0.043 0.000 2.077 9 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 9 E C 1.975 178.581 176.600 0.011 0.000 0.989 9 E CA 0.703 57.118 56.400 0.025 0.000 0.800 9 E CB 0.250 29.958 29.700 0.013 0.000 0.746 9 E HN 0.088 nan 8.360 nan 0.000 0.452 10 R N 0.243 120.748 120.500 0.008 0.000 2.092 10 R HA -0.090 4.249 4.340 -0.000 0.000 0.231 10 R C 2.277 178.583 176.300 0.010 0.000 1.119 10 R CA 0.546 56.644 56.100 -0.003 0.000 0.970 10 R CB -1.056 29.240 30.300 -0.008 0.000 0.864 10 R HN 0.246 nan 8.270 nan 0.000 0.440 11 L N 0.695 121.931 121.223 0.021 0.000 2.046 11 L HA -0.048 4.291 4.340 -0.000 0.000 0.208 11 L C 2.139 179.048 176.870 0.065 0.000 1.077 11 L CA 1.485 56.345 54.840 0.033 0.000 0.747 11 L CB -0.636 41.438 42.059 0.025 0.000 0.896 11 L HN 0.098 nan 8.230 nan 0.000 0.432 12 L N -1.714 119.546 121.223 0.062 0.000 2.093 12 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 12 L C 2.391 179.318 176.870 0.095 0.000 1.085 12 L CA 0.628 55.529 54.840 0.101 0.000 0.755 12 L CB -0.518 41.584 42.059 0.071 0.000 0.904 12 L HN 0.288 nan 8.230 nan 0.000 0.435 13 L N -0.740 120.507 121.223 0.040 0.000 2.093 13 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 13 L C 2.726 179.595 176.870 -0.002 0.000 1.085 13 L CA 1.770 56.614 54.840 0.006 0.000 0.755 13 L CB -0.426 41.623 42.059 -0.016 0.000 0.904 13 L HN 0.169 nan 8.230 nan 0.000 0.435 14 S N -1.555 114.155 115.700 0.017 0.000 2.368 14 S HA -0.296 4.174 4.470 -0.000 0.000 0.225 14 S C 2.150 176.761 174.600 0.018 0.000 1.030 14 S CA 1.449 59.655 58.200 0.011 0.000 0.999 14 S CB -0.697 62.516 63.200 0.021 0.000 0.844 14 S HN 0.642 nan 8.310 nan 0.000 0.459 15 Y N 2.243 122.533 120.300 -0.017 0.000 2.181 15 Y HA -0.012 4.538 4.550 0.000 0.000 0.288 15 Y C 2.424 178.315 175.900 -0.014 0.000 1.146 15 Y CA 1.181 59.273 58.100 -0.013 0.000 1.164 15 Y CB -1.076 37.377 38.460 -0.011 0.000 0.982 15 Y HN 0.315 nan 8.280 nan 0.000 0.515 16 A N 0.657 123.347 122.820 -0.217 0.000 1.948 16 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 16 A C 2.447 179.870 177.584 -0.268 0.000 1.177 16 A CA 2.251 54.137 52.037 -0.252 0.000 0.636 16 A CB -1.535 17.412 19.000 -0.088 0.000 0.815 16 A HN 0.645 nan 8.150 nan 0.000 0.449 17 A N -0.507 122.197 122.820 -0.192 0.000 1.930 17 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 17 A C 2.012 179.488 177.584 -0.179 0.000 1.175 17 A CA 1.759 53.709 52.037 -0.146 0.000 0.627 17 A CB -0.480 18.470 19.000 -0.083 0.000 0.815 17 A HN 0.712 nan 8.150 nan 0.000 0.443 18 E N -0.508 119.544 120.200 -0.248 0.000 2.077 18 E HA -0.198 4.151 4.350 -0.000 0.000 0.193 18 E C 1.869 178.298 176.600 -0.284 0.000 0.989 18 E CA 1.337 57.605 56.400 -0.221 0.000 0.800 18 E CB -0.227 29.366 29.700 -0.180 0.000 0.746 18 E HN 0.404 nan 8.360 nan 0.000 0.452 19 L N 0.913 121.823 121.223 -0.521 0.000 2.046 19 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 19 L C 2.283 179.038 176.870 -0.191 0.000 1.077 19 L CA 2.230 56.849 54.840 -0.369 0.000 0.747 19 L CB -0.880 40.903 42.059 -0.460 0.000 0.896 19 L HN 0.221 nan 8.230 nan 0.000 0.432 20 A N -0.504 122.208 122.820 -0.180 0.000 1.902 20 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 20 A C 2.426 179.962 177.584 -0.080 0.000 1.181 20 A CA 1.748 53.721 52.037 -0.107 0.000 0.623 20 A CB -0.555 18.387 19.000 -0.096 0.000 0.818 20 A HN 0.500 nan 8.150 nan 0.000 0.443 21 R N -1.035 119.413 120.500 -0.085 0.000 2.096 21 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 21 R C 2.518 178.791 176.300 -0.045 0.000 1.127 21 R CA 1.512 57.578 56.100 -0.056 0.000 0.968 21 R CB -0.302 29.967 30.300 -0.051 0.000 0.861 21 R HN 0.605 nan 8.270 nan 0.000 0.440 22 R N 1.058 121.526 120.500 -0.054 0.000 2.081 22 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 22 R C 2.134 178.418 176.300 -0.027 0.000 1.131 22 R CA 1.451 57.531 56.100 -0.033 0.000 0.960 22 R CB -0.012 30.270 30.300 -0.031 0.000 0.856 22 R HN 0.129 nan 8.270 nan 0.000 0.436 23 R N -0.203 120.275 120.500 -0.036 0.000 2.073 23 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 23 R C 2.470 178.757 176.300 -0.021 0.000 1.134 23 R CA 1.793 57.877 56.100 -0.026 0.000 0.952 23 R CB -0.343 29.939 30.300 -0.031 0.000 0.850 23 R HN 0.079 nan 8.270 nan 0.000 0.433 24 R N 0.965 121.449 120.500 -0.026 0.000 2.091 24 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 24 R C 2.042 178.333 176.300 -0.015 0.000 1.136 24 R CA 1.849 57.937 56.100 -0.020 0.000 0.959 24 R CB -0.620 29.666 30.300 -0.024 0.000 0.856 24 R HN 0.275 nan 8.270 nan 0.000 0.437 25 A N 1.002 123.813 122.820 -0.015 0.000 2.024 25 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 25 A C 1.939 179.519 177.584 -0.007 0.000 1.164 25 A CA 1.724 53.755 52.037 -0.010 0.000 0.643 25 A CB -0.590 18.404 19.000 -0.009 0.000 0.806 25 A HN 0.564 nan 8.150 nan 0.000 0.451 26 R N -1.649 118.847 120.500 -0.007 0.000 2.317 26 R HA 0.354 4.694 4.340 -0.000 0.000 0.208 26 R C 0.995 177.292 176.300 -0.004 0.000 0.914 26 R CA 0.855 56.952 56.100 -0.004 0.000 1.060 26 R CB -0.328 29.970 30.300 -0.003 0.000 1.015 26 R HN 0.713 nan 8.270 nan 0.000 0.498 27 G N 0.933 109.730 108.800 -0.006 0.000 2.168 27 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.197 27 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.197 27 G C -0.165 174.732 174.900 -0.006 0.000 0.997 27 G CA -0.302 44.794 45.100 -0.005 0.000 0.658 27 G HN 0.144 nan 8.290 nan 0.000 0.513 28 L N 0.944 122.163 121.223 -0.007 0.000 2.371 28 L HA 0.521 4.860 4.340 -0.000 0.000 0.272 28 L C 1.122 177.987 176.870 -0.009 0.000 1.124 28 L CA -0.744 54.091 54.840 -0.007 0.000 0.816 28 L CB 0.762 42.816 42.059 -0.009 0.000 1.129 28 L HN 0.105 nan 8.230 nan 0.000 0.448 29 R N 3.114 123.611 120.500 -0.006 0.000 2.357 29 R HA 0.453 4.793 4.340 -0.000 0.000 0.296 29 R C -0.649 175.647 176.300 -0.005 0.000 1.052 29 R CA -0.641 55.456 56.100 -0.006 0.000 0.988 29 R CB 0.791 31.089 30.300 -0.003 0.000 1.025 29 R HN 0.474 nan 8.270 nan 0.000 0.469 30 L N 3.076 124.295 121.223 -0.008 0.000 2.417 30 L HA 0.113 4.453 4.340 -0.000 0.000 0.268 30 L C 0.669 177.542 176.870 0.004 0.000 1.158 30 L CA -0.544 54.290 54.840 -0.010 0.000 0.819 30 L CB 0.319 42.366 42.059 -0.020 0.000 1.112 30 L HN 0.744 nan 8.230 nan 0.000 0.458 31 N N -0.523 118.182 118.700 0.008 0.000 2.418 31 N HA 0.000 4.740 4.740 -0.000 0.000 0.283 31 N C 0.699 176.244 175.510 0.058 0.000 1.267 31 N CA -0.299 52.773 53.050 0.036 0.000 0.975 31 N CB 0.140 38.648 38.487 0.036 0.000 1.167 31 N HN 0.562 nan 8.380 nan 0.000 0.581 32 H N -0.543 118.518 119.070 -0.015 0.000 2.293 32 H HA 0.029 4.584 4.556 -0.001 0.000 0.300 32 H C -1.082 174.235 175.328 -0.018 0.000 1.082 32 H CA 2.231 58.270 56.048 -0.015 0.000 1.308 32 H CB -0.948 28.807 29.762 -0.012 0.000 1.375 32 H HN 0.561 nan 8.280 nan 0.000 0.495 33 P HA -0.114 nan 4.420 nan 0.000 0.218 33 P C 1.010 178.230 177.300 -0.134 0.000 1.149 33 P CA 1.653 64.644 63.100 -0.182 0.000 0.817 33 P CB 0.108 31.766 31.700 -0.069 0.000 0.785 34 E N 0.234 120.384 120.200 -0.082 0.000 2.077 34 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 34 E C 2.298 178.849 176.600 -0.083 0.000 0.989 34 E CA 1.311 57.666 56.400 -0.075 0.000 0.800 34 E CB -0.563 29.106 29.700 -0.053 0.000 0.746 34 E HN 0.176 nan 8.360 nan 0.000 0.452 35 A N 0.971 123.742 122.820 -0.081 0.000 1.902 35 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 35 A C 2.175 179.699 177.584 -0.100 0.000 1.181 35 A CA 1.093 53.086 52.037 -0.074 0.000 0.623 35 A CB -0.593 18.381 19.000 -0.043 0.000 0.818 35 A HN 0.146 nan 8.150 nan 0.000 0.443 36 I N -0.138 120.334 120.570 -0.163 0.000 2.163 36 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 36 I C 3.006 179.060 176.117 -0.105 0.000 1.085 36 I CA 1.183 62.387 61.300 -0.160 0.000 1.347 36 I CB -0.362 37.494 38.000 -0.240 0.000 1.044 36 I HN 0.365 nan 8.210 nan 0.000 0.408 37 A N 0.334 123.094 122.820 -0.101 0.000 1.892 37 A HA -0.192 4.127 4.320 -0.000 0.000 0.218 37 A C 2.443 179.991 177.584 -0.059 0.000 1.188 37 A CA 2.127 54.118 52.037 -0.078 0.000 0.631 37 A CB -1.105 17.843 19.000 -0.086 0.000 0.822 37 A HN 0.253 nan 8.150 nan 0.000 0.447 38 V N 0.593 120.471 119.914 -0.059 0.000 2.287 38 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 38 V C 2.460 178.547 176.094 -0.011 0.000 1.053 38 V CA 1.933 64.210 62.300 -0.038 0.000 1.027 38 V CB -0.667 31.129 31.823 -0.046 0.000 0.646 38 V HN 0.535 nan 8.190 nan 0.000 0.447 39 I N 0.534 121.087 120.570 -0.028 0.000 2.226 39 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 39 I C 2.727 178.863 176.117 0.032 0.000 1.100 39 I CA 1.859 63.154 61.300 -0.009 0.000 1.374 39 I CB -1.754 36.221 38.000 -0.041 0.000 1.057 39 I HN 0.311 nan 8.210 nan 0.000 0.413 40 A N 0.898 123.714 122.820 -0.006 0.000 1.883 40 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 40 A C 2.150 179.734 177.584 0.000 0.000 1.186 40 A CA 2.361 54.393 52.037 -0.008 0.000 0.624 40 A CB -1.012 17.968 19.000 -0.034 0.000 0.822 40 A HN 0.479 nan 8.150 nan 0.000 0.444 41 D N -1.715 118.685 120.400 0.000 0.000 2.123 41 D HA -0.252 4.387 4.640 -0.000 0.000 0.196 41 D C 1.874 178.182 176.300 0.014 0.000 0.992 41 D CA 1.598 55.595 54.000 -0.005 0.000 0.833 41 D CB -0.339 40.456 40.800 -0.009 0.000 0.954 41 D HN 0.634 nan 8.370 nan 0.000 0.455 42 H N 0.153 119.198 119.070 -0.042 0.000 2.319 42 H HA -0.130 4.426 4.556 0.000 0.000 0.299 42 H C 2.238 177.545 175.328 -0.035 0.000 1.092 42 H CA 1.728 57.756 56.048 -0.033 0.000 1.302 42 H CB -0.147 29.601 29.762 -0.023 0.000 1.373 42 H HN 0.288 nan 8.280 nan 0.000 0.497 43 I N 0.481 121.070 120.570 0.031 0.000 2.202 43 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 43 I C 2.756 178.789 176.117 -0.139 0.000 1.091 43 I CA 0.819 62.102 61.300 -0.028 0.000 1.368 43 I CB -0.241 37.782 38.000 0.039 0.000 1.058 43 I HN 0.193 nan 8.210 nan 0.000 0.410 44 L N 0.131 121.285 121.223 -0.115 0.000 2.017 44 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 44 L C 2.672 179.432 176.870 -0.184 0.000 1.073 44 L CA 1.187 55.936 54.840 -0.151 0.000 0.745 44 L CB -0.572 41.431 42.059 -0.094 0.000 0.894 44 L HN 0.226 nan 8.230 nan 0.000 0.432 45 E N 0.136 120.242 120.200 -0.155 0.000 2.106 45 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 45 E C 2.191 178.671 176.600 -0.200 0.000 0.984 45 E CA 1.205 57.512 56.400 -0.155 0.000 0.806 45 E CB -0.451 29.179 29.700 -0.117 0.000 0.750 45 E HN 0.497 nan 8.360 nan 0.000 0.458 46 G N 1.410 110.051 108.800 -0.265 0.000 2.418 46 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.217 46 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.217 46 G C 1.767 176.522 174.900 -0.242 0.000 1.158 46 G CA 1.358 46.308 45.100 -0.251 0.000 0.771 46 G HN 0.395 nan 8.290 nan 0.000 0.545 47 A N 1.021 123.593 122.820 -0.413 0.000 1.883 47 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 47 A C 2.341 179.656 177.584 -0.447 0.000 1.186 47 A CA 2.353 53.901 52.037 -0.815 0.000 0.624 47 A CB -0.488 17.773 19.000 -1.230 0.000 0.822 47 A HN 0.333 nan 8.150 nan 0.000 0.444 48 R N 0.441 120.763 120.500 -0.297 0.000 2.105 48 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 48 R C 1.097 177.328 176.300 -0.115 0.000 1.135 48 R CA 2.094 58.091 56.100 -0.172 0.000 0.967 48 R CB -0.836 29.385 30.300 -0.130 0.000 0.861 48 R HN 0.468 nan 8.270 nan 0.000 0.442 49 D N -0.834 119.497 120.400 -0.114 0.000 2.350 49 D HA 0.053 4.693 4.640 -0.000 0.000 0.216 49 D C 0.841 177.119 176.300 -0.036 0.000 0.968 49 D CA 1.424 55.383 54.000 -0.068 0.000 0.894 49 D CB -0.103 40.653 40.800 -0.073 0.000 0.909 49 D HN 0.523 nan 8.370 nan 0.000 0.520 50 G N 0.761 109.541 108.800 -0.033 0.000 2.137 50 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.237 50 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.237 50 G C 0.307 175.259 174.900 0.088 0.000 1.002 50 G CA -0.264 44.864 45.100 0.045 0.000 0.702 50 G HN 0.127 nan 8.290 nan 0.000 0.515 51 R N 0.564 121.108 120.500 0.073 0.000 2.707 51 R HA 0.476 4.816 4.340 -0.000 0.000 0.270 51 R C 1.182 177.625 176.300 0.239 0.000 1.083 51 R CA 0.523 56.686 56.100 0.106 0.000 1.182 51 R CB -0.074 30.259 30.300 0.055 0.000 1.084 51 R HN 0.605 nan 8.270 nan 0.000 0.528 52 T N -3.110 111.539 114.554 0.158 0.000 2.899 52 T HA 0.157 4.506 4.350 -0.000 0.000 0.284 52 T C 1.624 176.386 174.700 0.103 0.000 1.004 52 T CA -0.922 61.236 62.100 0.096 0.000 1.043 52 T CB 1.053 69.935 68.868 0.024 0.000 1.013 52 T HN 0.156 nan 8.240 nan 0.000 0.518 53 V N 1.980 121.828 119.914 -0.110 0.000 2.324 53 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 53 V C 3.045 179.155 176.094 0.027 0.000 1.060 53 V CA 2.489 64.745 62.300 -0.074 0.000 1.042 53 V CB -1.577 30.096 31.823 -0.250 0.000 0.650 53 V HN 1.087 nan 8.190 nan 0.000 0.450 54 A N -0.930 121.893 122.820 0.005 0.000 1.930 54 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 54 A C 2.186 179.803 177.584 0.056 0.000 1.175 54 A CA 1.627 53.682 52.037 0.029 0.000 0.627 54 A CB -0.435 18.571 19.000 0.010 0.000 0.815 54 A HN 0.601 nan 8.150 nan 0.000 0.443 55 E N -0.202 120.035 120.200 0.063 0.000 2.058 55 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 55 E C 1.896 178.564 176.600 0.112 0.000 0.997 55 E CA 1.387 57.834 56.400 0.078 0.000 0.801 55 E CB -0.254 29.491 29.700 0.075 0.000 0.746 55 E HN 0.636 nan 8.360 nan 0.000 0.450 56 L N -0.008 121.296 121.223 0.136 0.000 2.156 56 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 56 L C 2.478 179.452 176.870 0.174 0.000 1.095 56 L CA 0.676 55.624 54.840 0.179 0.000 0.770 56 L CB -0.222 41.947 42.059 0.182 0.000 0.914 56 L HN 0.221 nan 8.230 nan 0.000 0.439 57 M N -0.733 118.945 119.600 0.130 0.000 2.296 57 M HA -0.150 4.330 4.480 -0.000 0.000 0.265 57 M C 2.364 178.721 176.300 0.095 0.000 1.064 57 M CA 1.632 57.000 55.300 0.113 0.000 1.109 57 M CB -0.357 32.310 32.600 0.112 0.000 1.396 57 M HN 0.321 nan 8.290 nan 0.000 0.430 58 A N 0.144 123.016 122.820 0.087 0.000 1.861 58 A HA -0.089 4.230 4.320 -0.000 0.000 0.212 58 A C 2.263 179.882 177.584 0.057 0.000 1.199 58 A CA 1.552 53.627 52.037 0.064 0.000 0.613 58 A CB -0.836 18.196 19.000 0.054 0.000 0.846 58 A HN 0.508 nan 8.150 nan 0.000 0.446 59 S N -0.189 115.573 115.700 0.102 0.000 2.423 59 S HA 0.022 4.492 4.470 -0.000 0.000 0.231 59 S C 1.934 176.477 174.600 -0.094 0.000 1.014 59 S CA 1.214 59.470 58.200 0.095 0.000 0.965 59 S CB -0.978 62.370 63.200 0.247 0.000 0.785 59 S HN 0.685 nan 8.310 nan 0.000 0.495 60 G N 1.843 110.628 108.800 -0.025 0.000 2.470 60 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.220 60 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.220 60 G C 1.585 176.397 174.900 -0.146 0.000 1.121 60 G CA 0.199 45.198 45.100 -0.168 0.000 0.766 60 G HN 0.588 nan 8.290 nan 0.000 0.553 61 R N 0.058 120.517 120.500 -0.068 0.000 2.313 61 R HA 0.121 4.461 4.340 -0.000 0.000 0.199 61 R C 0.752 177.016 176.300 -0.061 0.000 0.958 61 R CA 0.444 56.517 56.100 -0.045 0.000 1.047 61 R CB 0.287 30.586 30.300 -0.001 0.000 0.955 61 R HN 0.229 nan 8.270 nan 0.000 0.481 62 E N -0.388 119.749 120.200 -0.104 0.000 2.676 62 E HA 0.059 4.409 4.350 -0.000 0.000 0.222 62 E C 1.275 177.806 176.600 -0.116 0.000 0.968 62 E CA 0.116 56.467 56.400 -0.081 0.000 1.090 62 E CB 0.890 30.561 29.700 -0.049 0.000 1.066 62 E HN 0.009 nan 8.360 nan 0.000 0.496 63 V N 0.572 120.369 119.914 -0.194 0.000 2.407 63 V HA -0.002 4.118 4.120 -0.000 0.000 0.245 63 V C 1.129 177.163 176.094 -0.101 0.000 1.041 63 V CA 1.201 63.385 62.300 -0.194 0.000 1.040 63 V CB 0.051 31.686 31.823 -0.312 0.000 0.671 63 V HN 0.140 nan 8.190 nan 0.000 0.455 64 L N -0.520 120.652 121.223 -0.085 0.000 2.362 64 L HA 0.722 5.062 4.340 -0.000 0.000 0.275 64 L C 0.303 177.150 176.870 -0.039 0.000 0.998 64 L CA -0.258 54.550 54.840 -0.052 0.000 0.820 64 L CB 1.728 43.760 42.059 -0.047 0.000 1.270 64 L HN 0.203 nan 8.230 nan 0.000 0.415 65 G N 1.121 109.905 108.800 -0.027 0.000 2.552 65 G HA2 0.393 4.353 3.960 -0.000 0.000 0.318 65 G HA3 0.393 4.353 3.960 -0.000 0.000 0.318 65 G C 0.501 175.394 174.900 -0.012 0.000 1.240 65 G CA -0.529 44.560 45.100 -0.019 0.000 1.002 65 G HN 0.661 nan 8.290 nan 0.000 0.493 66 R N -0.655 119.840 120.500 -0.008 0.000 2.127 66 R HA -0.082 4.258 4.340 -0.000 0.000 0.238 66 R C 1.588 177.886 176.300 -0.005 0.000 1.134 66 R CA 1.501 57.598 56.100 -0.004 0.000 0.975 66 R CB -0.006 30.292 30.300 -0.003 0.000 0.865 66 R HN 0.472 nan 8.270 nan 0.000 0.447 67 D N 0.506 120.902 120.400 -0.006 0.000 2.219 67 D HA -0.118 4.522 4.640 -0.000 0.000 0.205 67 D C 1.142 177.438 176.300 -0.007 0.000 0.970 67 D CA 0.989 54.986 54.000 -0.006 0.000 0.851 67 D CB -0.191 40.605 40.800 -0.006 0.000 0.943 67 D HN 0.189 nan 8.370 nan 0.000 0.488 68 D N 0.384 120.779 120.400 -0.010 0.000 2.312 68 D HA -0.040 4.599 4.640 -0.000 0.000 0.211 68 D C 0.989 177.283 176.300 -0.010 0.000 0.964 68 D CA 0.403 54.396 54.000 -0.012 0.000 0.877 68 D CB 0.787 41.576 40.800 -0.018 0.000 0.924 68 D HN 0.182 nan 8.370 nan 0.000 0.515 69 V N -2.621 117.290 119.914 -0.005 0.000 2.960 69 V HA 0.464 4.584 4.120 -0.000 0.000 0.315 69 V C 0.205 176.301 176.094 0.004 0.000 1.087 69 V CA -1.234 61.066 62.300 0.001 0.000 0.982 69 V CB 2.119 33.947 31.823 0.008 0.000 1.039 69 V HN -0.222 nan 8.190 nan 0.000 0.437 70 M N 1.685 121.290 119.600 0.008 0.000 2.240 70 M HA 0.244 4.724 4.480 -0.000 0.000 0.317 70 M C 0.444 176.748 176.300 0.006 0.000 1.087 70 M CA 0.097 55.401 55.300 0.007 0.000 1.176 70 M CB 0.084 32.690 32.600 0.010 0.000 1.439 70 M HN 0.693 nan 8.290 nan 0.000 0.452 71 E N 1.223 121.424 120.200 0.002 0.000 2.502 71 E HA 0.011 4.361 4.350 -0.000 0.000 0.261 71 E C 1.052 177.651 176.600 -0.001 0.000 0.974 71 E CA 1.172 57.572 56.400 0.000 0.000 0.936 71 E CB 0.226 29.925 29.700 -0.002 0.000 0.926 71 E HN 0.940 nan 8.360 nan 0.000 0.459 72 G N 1.981 110.779 108.800 -0.003 0.000 2.205 72 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.261 72 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.261 72 G C 1.084 175.979 174.900 -0.008 0.000 0.980 72 G CA 0.375 45.470 45.100 -0.009 0.000 0.632 72 G HN 0.409 nan 8.290 nan 0.000 0.533 73 V N 1.533 121.452 119.914 0.008 0.000 2.453 73 V HA -0.071 4.049 4.120 -0.000 0.000 0.247 73 V C 0.710 176.827 176.094 0.038 0.000 1.048 73 V CA 2.550 64.868 62.300 0.031 0.000 1.049 73 V CB -0.824 31.030 31.823 0.052 0.000 0.672 73 V HN 0.371 nan 8.190 nan 0.000 0.457 74 P HA -0.137 nan 4.420 nan 0.000 0.216 74 P C 1.373 178.685 177.300 0.019 0.000 1.150 74 P CA 1.245 64.358 63.100 0.021 0.000 0.837 74 P CB 0.028 31.735 31.700 0.010 0.000 0.786 75 E N -1.370 118.834 120.200 0.006 0.000 2.208 75 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 75 E C 1.865 178.458 176.600 -0.012 0.000 0.988 75 E CA 0.985 57.384 56.400 -0.002 0.000 0.828 75 E CB -0.749 28.945 29.700 -0.009 0.000 0.763 75 E HN 0.284 nan 8.360 nan 0.000 0.478 76 M N -0.195 119.389 119.600 -0.027 0.000 2.394 76 M HA -0.013 4.467 4.480 -0.000 0.000 0.264 76 M C 0.292 176.598 176.300 0.011 0.000 1.073 76 M CA 0.732 55.977 55.300 -0.092 0.000 1.111 76 M CB 0.162 32.614 32.600 -0.246 0.000 1.401 76 M HN -0.005 nan 8.290 nan 0.000 0.448 77 L N 0.651 121.925 121.223 0.086 0.000 2.397 77 L HA 0.260 4.600 4.340 -0.000 0.000 0.263 77 L C 1.311 178.221 176.870 0.066 0.000 1.136 77 L CA -0.671 54.244 54.840 0.125 0.000 1.019 77 L CB 0.422 42.542 42.059 0.102 0.000 1.352 77 L HN 0.125 nan 8.230 nan 0.000 0.420 78 A N 3.079 125.935 122.820 0.061 0.000 1.929 78 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 78 A C 0.759 178.367 177.584 0.041 0.000 1.176 78 A CA 1.050 53.117 52.037 0.049 0.000 0.628 78 A CB 0.047 19.075 19.000 0.046 0.000 0.816 78 A HN 0.703 nan 8.150 nan 0.000 0.444 79 E N -2.355 117.853 120.200 0.013 0.000 2.401 79 E HA 0.546 4.896 4.350 -0.000 0.000 0.280 79 E C -1.984 174.579 176.600 -0.062 0.000 1.039 79 E CA -0.883 55.477 56.400 -0.066 0.000 0.814 79 E CB 1.386 31.012 29.700 -0.123 0.000 1.275 79 E HN -0.049 nan 8.360 nan 0.000 0.448 80 V N 1.529 121.382 119.914 -0.102 0.000 2.525 80 V HA 0.371 4.491 4.120 -0.000 0.000 0.299 80 V C -0.789 175.252 176.094 -0.088 0.000 1.034 80 V CA -0.591 61.663 62.300 -0.076 0.000 0.863 80 V CB 1.589 33.374 31.823 -0.062 0.000 0.999 80 V HN 0.685 nan 8.190 nan 0.000 0.423 81 Q N 2.953 122.713 119.800 -0.066 0.000 2.333 81 Q HA 0.811 5.151 4.340 -0.000 0.000 0.267 81 Q C -1.776 174.205 176.000 -0.032 0.000 1.012 81 Q CA -0.405 55.366 55.803 -0.053 0.000 0.824 81 Q CB 2.532 31.241 28.738 -0.048 0.000 1.290 81 Q HN 0.620 nan 8.270 nan 0.000 0.449 82 V N 3.115 123.021 119.914 -0.013 0.000 2.808 82 V HA 0.404 4.524 4.120 -0.000 0.000 0.308 82 V C -1.510 174.594 176.094 0.016 0.000 1.099 82 V CA -0.588 61.706 62.300 -0.010 0.000 0.920 82 V CB 2.278 34.094 31.823 -0.012 0.000 1.014 82 V HN 0.927 nan 8.190 nan 0.000 0.425 83 E N 3.881 124.085 120.200 0.005 0.000 2.229 83 E HA 0.722 5.072 4.350 -0.000 0.000 0.283 83 E C -0.349 176.270 176.600 0.031 0.000 1.030 83 E CA 0.150 56.570 56.400 0.034 0.000 0.836 83 E CB 1.439 31.149 29.700 0.016 0.000 1.068 83 E HN 1.069 nan 8.360 nan 0.000 0.401 84 A N 3.297 126.166 122.820 0.083 0.000 2.475 84 A HA 0.533 4.853 4.320 -0.000 0.000 0.301 84 A C -0.772 176.830 177.584 0.030 0.000 1.059 84 A CA -0.743 51.284 52.037 -0.018 0.000 0.710 84 A CB 2.025 20.934 19.000 -0.151 0.000 1.288 84 A HN 0.546 nan 8.150 nan 0.000 0.408 85 T N 2.250 116.754 114.554 -0.083 0.000 2.749 85 T HA 0.564 4.914 4.350 -0.000 0.000 0.287 85 T C -0.566 174.063 174.700 -0.118 0.000 0.970 85 T CA 0.373 62.480 62.100 0.011 0.000 0.980 85 T CB -0.204 68.671 68.868 0.013 0.000 0.924 85 T HN 0.355 nan 8.240 nan 0.000 0.456 86 F N 2.908 122.855 119.950 -0.005 0.000 2.403 86 F HA 0.362 4.889 4.527 -0.001 0.000 0.326 86 F C -1.128 174.670 175.800 -0.005 0.000 1.099 86 F CA -2.344 55.652 58.000 -0.007 0.000 1.036 86 F CB 0.440 39.437 39.000 -0.005 0.000 1.336 86 F HN 0.375 nan 8.300 nan 0.000 0.497 87 P HA -0.179 nan 4.420 nan 0.000 0.216 87 P C 0.399 177.760 177.300 0.101 0.000 1.150 87 P CA 1.584 64.747 63.100 0.105 0.000 0.843 87 P CB -0.038 31.713 31.700 0.086 0.000 0.787 88 D N -1.807 118.668 120.400 0.125 0.000 2.336 88 D HA 0.239 4.879 4.640 -0.000 0.000 0.228 88 D C 0.982 177.327 176.300 0.076 0.000 1.120 88 D CA 0.201 54.243 54.000 0.071 0.000 0.839 88 D CB -0.292 40.525 40.800 0.029 0.000 0.932 88 D HN 0.186 nan 8.370 nan 0.000 0.509 89 G N -0.395 108.479 108.800 0.123 0.000 2.483 89 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.521 89 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.521 89 G C -0.549 174.457 174.900 0.175 0.000 1.278 89 G CA -0.487 44.681 45.100 0.112 0.000 0.965 89 G HN 0.205 nan 8.290 nan 0.000 0.504 90 T N 1.640 116.270 114.554 0.128 0.000 2.897 90 T HA 0.607 4.957 4.350 -0.000 0.000 0.294 90 T C 0.148 174.925 174.700 0.128 0.000 1.004 90 T CA 0.113 62.302 62.100 0.148 0.000 1.106 90 T CB 0.955 69.879 68.868 0.093 0.000 0.949 90 T HN 0.643 nan 8.240 nan 0.000 0.520 91 K N 1.739 122.245 120.400 0.177 0.000 2.523 91 K HA 0.413 4.733 4.320 -0.000 0.000 0.257 91 K C -1.221 175.454 176.600 0.125 0.000 0.932 91 K CA -0.897 55.450 56.287 0.100 0.000 0.812 91 K CB 2.496 34.988 32.500 -0.014 0.000 1.326 91 K HN 0.408 nan 8.250 nan 0.000 0.433 92 L N 2.613 123.877 121.223 0.067 0.000 2.367 92 L HA 0.304 4.644 4.340 -0.000 0.000 0.275 92 L C -1.013 175.897 176.870 0.067 0.000 1.129 92 L CA -0.439 54.436 54.840 0.059 0.000 0.839 92 L CB 0.752 42.832 42.059 0.034 0.000 1.133 92 L HN 0.322 nan 8.230 nan 0.000 0.453 93 V N 3.850 123.813 119.914 0.081 0.000 2.540 93 V HA 0.488 4.608 4.120 -0.000 0.000 0.302 93 V C -0.172 175.935 176.094 0.022 0.000 1.035 93 V CA -0.486 61.864 62.300 0.084 0.000 0.873 93 V CB 1.988 33.910 31.823 0.166 0.000 0.992 93 V HN 0.810 nan 8.190 nan 0.000 0.428 94 T N 3.845 118.390 114.554 -0.015 0.000 2.812 94 T HA 0.501 4.851 4.350 -0.000 0.000 0.282 94 T C -0.479 174.095 174.700 -0.211 0.000 0.990 94 T CA -0.373 61.630 62.100 -0.161 0.000 0.960 94 T CB 1.643 70.355 68.868 -0.260 0.000 0.948 94 T HN 0.328 nan 8.240 nan 0.000 0.438 95 V N 4.504 124.303 119.914 -0.191 0.000 2.383 95 V HA 0.302 4.422 4.120 -0.000 0.000 0.275 95 V C -0.235 175.735 176.094 -0.207 0.000 1.036 95 V CA -0.705 61.532 62.300 -0.103 0.000 0.889 95 V CB 0.342 32.148 31.823 -0.028 0.000 0.985 95 V HN 0.852 nan 8.190 nan 0.000 0.459 96 H N 3.343 122.423 119.070 0.017 0.000 2.473 96 H HA 0.308 4.864 4.556 -0.000 0.000 0.327 96 H C 0.461 175.794 175.328 0.009 0.000 1.105 96 H CA -0.191 55.865 56.048 0.013 0.000 1.280 96 H CB 0.726 30.495 29.762 0.012 0.000 1.450 96 H HN 0.725 nan 8.280 nan 0.000 0.492 97 Q N 2.940 122.803 119.800 0.105 0.000 2.426 97 Q HA -0.145 4.195 4.340 -0.000 0.000 0.359 97 Q C -1.606 174.415 176.000 0.036 0.000 1.381 97 Q CA -0.062 55.778 55.803 0.062 0.000 1.060 97 Q CB -0.110 28.665 28.738 0.062 0.000 1.253 97 Q HN 0.607 nan 8.270 nan 0.000 0.363 98 P HA -0.098 nan 4.420 nan 0.000 0.223 98 P C 0.839 178.132 177.300 -0.011 0.000 1.151 98 P CA 1.115 64.211 63.100 -0.006 0.000 0.787 98 P CB 0.216 31.901 31.700 -0.025 0.000 0.788 99 I N -2.288 118.282 120.570 0.000 0.000 3.623 99 I HA 0.437 4.607 4.170 -0.000 0.000 0.253 99 I C 0.811 176.930 176.117 0.003 0.000 1.144 99 I CA 0.221 61.520 61.300 -0.003 0.000 1.461 99 I CB 0.342 38.342 38.000 -0.000 0.000 1.575 99 I HN -0.128 nan 8.210 nan 0.000 0.445 100 A N 0.000 122.826 122.820 0.009 0.000 2.254 100 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 100 A CA 0.000 52.043 52.037 0.010 0.000 0.836 100 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 100 A HN 0.000 nan 8.150 nan 0.000 0.486