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_C 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 -0.003 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 3 L N 2.287 123.508 121.223 -0.002 0.000 2.333 3 L HA 0.488 4.828 4.340 -0.000 0.000 0.280 3 L C 0.844 177.719 176.870 0.008 0.000 1.004 3 L CA -0.933 53.907 54.840 -0.000 0.000 0.820 3 L CB 2.062 44.115 42.059 -0.010 0.000 1.247 3 L HN 0.695 nan 8.230 nan 0.000 0.416 4 T N -0.777 113.789 114.554 0.021 0.000 2.900 4 T HA 0.157 4.507 4.350 -0.000 0.000 0.307 4 T C -1.457 173.268 174.700 0.043 0.000 1.065 4 T CA -1.312 60.811 62.100 0.038 0.000 1.105 4 T CB 0.935 69.841 68.868 0.062 0.000 0.979 4 T HN 0.456 nan 8.240 nan 0.000 0.544 5 P HA -0.201 nan 4.420 nan 0.000 0.219 5 P C 1.213 178.554 177.300 0.069 0.000 1.146 5 P CA 1.356 64.484 63.100 0.046 0.000 0.808 5 P CB -0.180 31.547 31.700 0.045 0.000 0.779 6 H N 0.315 119.383 119.070 -0.003 0.000 2.415 6 H HA 0.043 4.599 4.556 -0.000 0.000 0.297 6 H C 1.775 177.100 175.328 -0.004 0.000 1.048 6 H CA 0.958 57.005 56.048 -0.002 0.000 1.365 6 H CB 0.189 29.950 29.762 -0.002 0.000 1.421 6 H HN 0.036 nan 8.280 nan 0.000 0.533 7 E N 0.558 120.726 120.200 -0.054 0.000 2.118 7 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 7 E C 2.442 178.975 176.600 -0.112 0.000 0.992 7 E CA 1.412 57.752 56.400 -0.100 0.000 0.804 7 E CB 0.152 29.844 29.700 -0.014 0.000 0.741 7 E HN 0.596 nan 8.360 nan 0.000 0.458 8 Q N -0.043 119.717 119.800 -0.067 0.000 2.119 8 Q HA -0.199 4.141 4.340 -0.000 0.000 0.201 8 Q C 2.067 178.028 176.000 -0.066 0.000 0.972 8 Q CA 1.168 56.940 55.803 -0.052 0.000 0.847 8 Q CB -0.043 28.680 28.738 -0.026 0.000 0.903 8 Q HN 0.290 nan 8.270 nan 0.000 0.433 9 E N 0.936 121.080 120.200 -0.093 0.000 2.038 9 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 9 E C 2.086 178.607 176.600 -0.132 0.000 1.000 9 E CA 1.059 57.399 56.400 -0.101 0.000 0.803 9 E CB 0.040 29.677 29.700 -0.104 0.000 0.750 9 E HN 0.144 nan 8.360 nan 0.000 0.448 10 R N 0.200 120.563 120.500 -0.228 0.000 2.081 10 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 10 R C 2.398 178.645 176.300 -0.089 0.000 1.131 10 R CA 1.294 57.286 56.100 -0.180 0.000 0.960 10 R CB -0.238 29.922 30.300 -0.233 0.000 0.856 10 R HN 0.224 nan 8.270 nan 0.000 0.436 11 L N 0.564 121.744 121.223 -0.073 0.000 2.093 11 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 11 L C 2.430 179.311 176.870 0.018 0.000 1.085 11 L CA 0.935 55.760 54.840 -0.025 0.000 0.755 11 L CB -0.275 41.768 42.059 -0.027 0.000 0.904 11 L HN 0.258 nan 8.230 nan 0.000 0.435 12 L N -0.678 120.549 121.223 0.006 0.000 2.083 12 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 12 L C 2.392 179.300 176.870 0.065 0.000 1.083 12 L CA 1.223 56.094 54.840 0.052 0.000 0.752 12 L CB -0.296 41.777 42.059 0.023 0.000 0.899 12 L HN 0.268 nan 8.230 nan 0.000 0.433 13 L N -1.537 119.692 121.223 0.011 0.000 2.217 13 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 13 L C 2.751 179.616 176.870 -0.009 0.000 1.107 13 L CA 0.875 55.712 54.840 -0.005 0.000 0.783 13 L CB -0.396 41.647 42.059 -0.027 0.000 0.919 13 L HN 0.199 nan 8.230 nan 0.000 0.442 14 S N -0.607 115.094 115.700 0.002 0.000 2.355 14 S HA -0.264 4.206 4.470 -0.000 0.000 0.222 14 S C 2.131 176.741 174.600 0.016 0.000 1.031 14 S CA 1.129 59.330 58.200 0.001 0.000 0.993 14 S CB -0.356 62.846 63.200 0.005 0.000 0.859 14 S HN 0.498 nan 8.310 nan 0.000 0.453 15 Y N 2.151 122.432 120.300 -0.032 0.000 2.224 15 Y HA 0.006 4.556 4.550 -0.000 0.000 0.289 15 Y C 2.380 178.268 175.900 -0.021 0.000 1.146 15 Y CA 1.149 59.235 58.100 -0.025 0.000 1.182 15 Y CB -0.941 37.505 38.460 -0.024 0.000 0.983 15 Y HN 0.323 nan 8.280 nan 0.000 0.524 16 A N 0.471 123.208 122.820 -0.138 0.000 1.940 16 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 16 A C 2.428 179.883 177.584 -0.215 0.000 1.176 16 A CA 1.934 53.860 52.037 -0.185 0.000 0.631 16 A CB -1.443 17.525 19.000 -0.052 0.000 0.814 16 A HN 0.606 nan 8.150 nan 0.000 0.446 17 A N -0.533 122.193 122.820 -0.156 0.000 1.930 17 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 17 A C 2.049 179.536 177.584 -0.161 0.000 1.175 17 A CA 1.651 53.615 52.037 -0.122 0.000 0.627 17 A CB -0.488 18.469 19.000 -0.071 0.000 0.815 17 A HN 0.662 nan 8.150 nan 0.000 0.443 18 E N -0.439 119.625 120.200 -0.227 0.000 2.051 18 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 18 E C 1.939 178.366 176.600 -0.288 0.000 0.991 18 E CA 1.503 57.764 56.400 -0.232 0.000 0.799 18 E CB -0.211 29.357 29.700 -0.220 0.000 0.748 18 E HN 0.421 nan 8.360 nan 0.000 0.449 19 L N 1.151 122.081 121.223 -0.488 0.000 2.012 19 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 19 L C 2.354 179.116 176.870 -0.180 0.000 1.073 19 L CA 2.321 56.951 54.840 -0.350 0.000 0.748 19 L CB -0.968 40.829 42.059 -0.436 0.000 0.891 19 L HN 0.183 nan 8.230 nan 0.000 0.431 20 A N -0.299 122.424 122.820 -0.162 0.000 1.873 20 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 20 A C 2.424 179.963 177.584 -0.075 0.000 1.193 20 A CA 2.193 54.173 52.037 -0.096 0.000 0.629 20 A CB -0.638 18.311 19.000 -0.086 0.000 0.826 20 A HN 0.538 nan 8.150 nan 0.000 0.447 21 R N -1.229 119.223 120.500 -0.080 0.000 2.096 21 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 21 R C 2.517 178.788 176.300 -0.048 0.000 1.127 21 R CA 1.352 57.419 56.100 -0.054 0.000 0.968 21 R CB -0.327 29.945 30.300 -0.046 0.000 0.861 21 R HN 0.600 nan 8.270 nan 0.000 0.440 22 R N 1.193 121.655 120.500 -0.063 0.000 2.091 22 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 22 R C 2.068 178.347 176.300 -0.034 0.000 1.136 22 R CA 1.574 57.647 56.100 -0.045 0.000 0.959 22 R CB 0.018 30.286 30.300 -0.053 0.000 0.856 22 R HN 0.147 nan 8.270 nan 0.000 0.437 23 R N -0.510 119.966 120.500 -0.041 0.000 2.073 23 R HA -0.083 4.257 4.340 -0.000 0.000 0.229 23 R C 2.399 178.686 176.300 -0.022 0.000 1.120 23 R CA 1.381 57.465 56.100 -0.028 0.000 0.967 23 R CB -0.270 30.012 30.300 -0.030 0.000 0.862 23 R HN 0.050 nan 8.270 nan 0.000 0.436 24 R N 1.231 121.716 120.500 -0.025 0.000 2.105 24 R HA -0.067 4.273 4.340 -0.000 0.000 0.239 24 R C 1.908 178.199 176.300 -0.015 0.000 1.135 24 R CA 1.755 57.844 56.100 -0.019 0.000 0.967 24 R CB -0.540 29.748 30.300 -0.021 0.000 0.861 24 R HN 0.240 nan 8.270 nan 0.000 0.442 25 A N 0.084 122.894 122.820 -0.016 0.000 2.067 25 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 25 A C 2.063 179.642 177.584 -0.009 0.000 1.158 25 A CA 1.407 53.437 52.037 -0.012 0.000 0.661 25 A CB -0.476 18.517 19.000 -0.012 0.000 0.801 25 A HN 0.386 nan 8.150 nan 0.000 0.452 26 R N -1.149 119.346 120.500 -0.010 0.000 2.317 26 R HA 0.255 4.595 4.340 -0.000 0.000 0.208 26 R C 1.103 177.400 176.300 -0.005 0.000 0.914 26 R CA 0.890 56.986 56.100 -0.007 0.000 1.060 26 R CB -0.211 30.085 30.300 -0.007 0.000 1.015 26 R HN 0.621 nan 8.270 nan 0.000 0.498 27 G N 0.705 109.502 108.800 -0.006 0.000 2.175 27 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 27 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 27 G C -0.128 174.769 174.900 -0.005 0.000 0.982 27 G CA 0.038 45.135 45.100 -0.005 0.000 0.641 27 G HN 0.199 nan 8.290 nan 0.000 0.527 28 L N 1.039 122.258 121.223 -0.007 0.000 2.349 28 L HA 0.466 4.806 4.340 -0.000 0.000 0.275 28 L C 1.227 178.093 176.870 -0.006 0.000 1.115 28 L CA -0.763 54.074 54.840 -0.006 0.000 0.820 28 L CB 0.740 42.795 42.059 -0.007 0.000 1.135 28 L HN 0.114 nan 8.230 nan 0.000 0.445 29 R N 3.545 124.043 120.500 -0.003 0.000 2.389 29 R HA 0.339 4.679 4.340 -0.000 0.000 0.295 29 R C -0.652 175.648 176.300 -0.000 0.000 1.075 29 R CA -0.464 55.635 56.100 -0.002 0.000 1.005 29 R CB 0.468 30.768 30.300 0.001 0.000 0.987 29 R HN 0.484 nan 8.270 nan 0.000 0.452 30 L N 3.714 124.936 121.223 -0.001 0.000 2.426 30 L HA 0.046 4.386 4.340 -0.000 0.000 0.271 30 L C 0.811 177.690 176.870 0.015 0.000 1.169 30 L CA -0.441 54.399 54.840 0.000 0.000 0.836 30 L CB 0.187 42.241 42.059 -0.008 0.000 1.112 30 L HN 0.741 nan 8.230 nan 0.000 0.465 31 N N 0.188 118.900 118.700 0.020 0.000 2.322 31 N HA -0.055 4.685 4.740 -0.000 0.000 0.270 31 N C 0.816 176.374 175.510 0.079 0.000 1.286 31 N CA -0.116 52.962 53.050 0.047 0.000 0.948 31 N CB 0.146 38.659 38.487 0.043 0.000 1.164 31 N HN 0.521 nan 8.380 nan 0.000 0.551 32 H N -0.270 118.796 119.070 -0.008 0.000 2.253 32 H HA 0.006 4.562 4.556 0.000 0.000 0.296 32 H C -1.067 174.257 175.328 -0.008 0.000 1.074 32 H CA 2.312 58.355 56.048 -0.007 0.000 1.263 32 H CB -1.142 28.618 29.762 -0.004 0.000 1.363 32 H HN 0.569 nan 8.280 nan 0.000 0.489 33 P HA -0.142 nan 4.420 nan 0.000 0.216 33 P C 1.163 178.402 177.300 -0.101 0.000 1.150 33 P CA 1.832 64.847 63.100 -0.141 0.000 0.837 33 P CB 0.034 31.702 31.700 -0.053 0.000 0.786 34 E N -0.038 120.128 120.200 -0.056 0.000 2.058 34 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 34 E C 2.280 178.846 176.600 -0.057 0.000 0.997 34 E CA 1.384 57.753 56.400 -0.052 0.000 0.801 34 E CB -0.558 29.122 29.700 -0.032 0.000 0.746 34 E HN 0.162 nan 8.360 nan 0.000 0.450 35 A N 0.939 123.730 122.820 -0.049 0.000 1.902 35 A HA -0.189 4.130 4.320 -0.000 0.000 0.217 35 A C 2.165 179.709 177.584 -0.066 0.000 1.181 35 A CA 1.162 53.174 52.037 -0.041 0.000 0.623 35 A CB -0.601 18.395 19.000 -0.007 0.000 0.818 35 A HN 0.166 nan 8.150 nan 0.000 0.443 36 I N -0.287 120.211 120.570 -0.120 0.000 2.179 36 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 36 I C 2.991 179.060 176.117 -0.080 0.000 1.088 36 I CA 1.093 62.316 61.300 -0.127 0.000 1.357 36 I CB -0.340 37.532 38.000 -0.213 0.000 1.051 36 I HN 0.369 nan 8.210 nan 0.000 0.409 37 A N 0.282 123.055 122.820 -0.079 0.000 1.908 37 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 37 A C 2.418 179.976 177.584 -0.043 0.000 1.181 37 A CA 1.842 53.843 52.037 -0.060 0.000 0.627 37 A CB -0.949 18.010 19.000 -0.068 0.000 0.818 37 A HN 0.259 nan 8.150 nan 0.000 0.445 38 V N 0.456 120.345 119.914 -0.041 0.000 2.358 38 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 38 V C 2.417 178.517 176.094 0.010 0.000 1.047 38 V CA 1.681 63.969 62.300 -0.021 0.000 1.035 38 V CB -0.598 31.209 31.823 -0.027 0.000 0.658 38 V HN 0.511 nan 8.190 nan 0.000 0.452 39 I N 0.658 121.226 120.570 -0.004 0.000 2.252 39 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 39 I C 2.735 178.882 176.117 0.050 0.000 1.102 39 I CA 1.771 63.080 61.300 0.015 0.000 1.385 39 I CB -1.763 36.228 38.000 -0.016 0.000 1.064 39 I HN 0.288 nan 8.210 nan 0.000 0.414 40 A N 0.644 123.471 122.820 0.012 0.000 1.908 40 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 40 A C 2.145 179.738 177.584 0.015 0.000 1.181 40 A CA 2.372 54.414 52.037 0.009 0.000 0.627 40 A CB -0.915 18.075 19.000 -0.017 0.000 0.818 40 A HN 0.396 nan 8.150 nan 0.000 0.445 41 D N -1.864 118.543 120.400 0.012 0.000 2.144 41 D HA -0.183 4.457 4.640 -0.000 0.000 0.200 41 D C 1.863 178.171 176.300 0.013 0.000 0.978 41 D CA 1.316 55.316 54.000 0.000 0.000 0.833 41 D CB -0.293 40.502 40.800 -0.009 0.000 0.961 41 D HN 0.629 nan 8.370 nan 0.000 0.470 42 H N 0.342 119.397 119.070 -0.026 0.000 2.352 42 H HA -0.113 4.443 4.556 0.000 0.000 0.299 42 H C 2.141 177.462 175.328 -0.011 0.000 1.097 42 H CA 1.372 57.410 56.048 -0.017 0.000 1.311 42 H CB -0.189 29.567 29.762 -0.011 0.000 1.377 42 H HN 0.242 nan 8.280 nan 0.000 0.504 43 I N 0.459 121.054 120.570 0.042 0.000 2.202 43 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 43 I C 2.770 178.835 176.117 -0.086 0.000 1.091 43 I CA 0.815 62.119 61.300 0.006 0.000 1.368 43 I CB -0.267 37.776 38.000 0.072 0.000 1.058 43 I HN 0.174 nan 8.210 nan 0.000 0.410 44 L N 0.185 121.358 121.223 -0.082 0.000 2.056 44 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 44 L C 2.657 179.438 176.870 -0.148 0.000 1.078 44 L CA 1.147 55.916 54.840 -0.118 0.000 0.749 44 L CB -0.493 41.516 42.059 -0.084 0.000 0.901 44 L HN 0.220 nan 8.230 nan 0.000 0.433 45 E N -0.015 120.101 120.200 -0.141 0.000 2.107 45 E HA -0.106 4.243 4.350 -0.000 0.000 0.191 45 E C 2.194 178.689 176.600 -0.175 0.000 0.982 45 E CA 1.187 57.502 56.400 -0.141 0.000 0.809 45 E CB -0.377 29.254 29.700 -0.115 0.000 0.756 45 E HN 0.484 nan 8.360 nan 0.000 0.459 46 G N 1.201 109.851 108.800 -0.251 0.000 2.408 46 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 46 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 46 G C 1.737 176.565 174.900 -0.120 0.000 1.150 46 G CA 1.029 46.001 45.100 -0.212 0.000 0.776 46 G HN 0.376 nan 8.290 nan 0.000 0.542 47 A N 0.991 123.712 122.820 -0.164 0.000 1.902 47 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 47 A C 2.322 179.764 177.584 -0.236 0.000 1.181 47 A CA 2.109 53.978 52.037 -0.279 0.000 0.623 47 A CB -0.403 18.188 19.000 -0.683 0.000 0.818 47 A HN 0.314 nan 8.150 nan 0.000 0.443 48 R N 0.627 121.008 120.500 -0.198 0.000 2.105 48 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 48 R C 1.016 177.265 176.300 -0.086 0.000 1.135 48 R CA 2.026 58.045 56.100 -0.135 0.000 0.967 48 R CB -0.734 29.497 30.300 -0.113 0.000 0.861 48 R HN 0.461 nan 8.270 nan 0.000 0.442 49 D N -1.096 119.257 120.400 -0.078 0.000 2.312 49 D HA 0.057 4.697 4.640 -0.000 0.000 0.211 49 D C 0.869 177.157 176.300 -0.021 0.000 0.964 49 D CA 1.509 55.481 54.000 -0.046 0.000 0.877 49 D CB 0.120 40.892 40.800 -0.046 0.000 0.924 49 D HN 0.520 nan 8.370 nan 0.000 0.515 50 G N 0.292 109.085 108.800 -0.011 0.000 2.143 50 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.175 50 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.175 50 G C 0.206 175.149 174.900 0.070 0.000 1.004 50 G CA -0.554 44.565 45.100 0.032 0.000 0.671 50 G HN 0.044 nan 8.290 nan 0.000 0.512 51 R N 1.231 121.776 120.500 0.075 0.000 2.641 51 R HA 0.540 4.880 4.340 -0.000 0.000 0.269 51 R C 1.197 177.617 176.300 0.199 0.000 1.074 51 R CA 0.394 56.557 56.100 0.105 0.000 1.133 51 R CB 0.058 30.401 30.300 0.071 0.000 1.029 51 R HN 0.566 nan 8.270 nan 0.000 0.488 52 T N -2.864 111.762 114.554 0.119 0.000 2.849 52 T HA 0.153 4.503 4.350 -0.000 0.000 0.284 52 T C 1.607 176.322 174.700 0.026 0.000 1.004 52 T CA -0.906 61.225 62.100 0.051 0.000 1.021 52 T CB 0.878 69.742 68.868 -0.007 0.000 1.013 52 T HN 0.139 nan 8.240 nan 0.000 0.527 53 V N 1.709 121.507 119.914 -0.192 0.000 2.332 53 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 53 V C 3.065 179.140 176.094 -0.031 0.000 1.055 53 V CA 2.415 64.614 62.300 -0.168 0.000 1.038 53 V CB -1.617 30.016 31.823 -0.316 0.000 0.651 53 V HN 1.089 nan 8.190 nan 0.000 0.450 54 A N -0.550 122.247 122.820 -0.038 0.000 1.902 54 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 54 A C 2.177 179.780 177.584 0.032 0.000 1.181 54 A CA 1.900 53.938 52.037 0.000 0.000 0.623 54 A CB -0.462 18.533 19.000 -0.008 0.000 0.818 54 A HN 0.630 nan 8.150 nan 0.000 0.443 55 E N -0.254 119.970 120.200 0.041 0.000 2.077 55 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 55 E C 1.907 178.565 176.600 0.095 0.000 0.989 55 E CA 1.146 57.584 56.400 0.063 0.000 0.800 55 E CB -0.257 29.481 29.700 0.063 0.000 0.746 55 E HN 0.633 nan 8.360 nan 0.000 0.452 56 L N 0.167 121.457 121.223 0.112 0.000 2.156 56 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 56 L C 2.454 179.407 176.870 0.138 0.000 1.095 56 L CA 0.681 55.614 54.840 0.155 0.000 0.770 56 L CB -0.255 41.907 42.059 0.172 0.000 0.914 56 L HN 0.200 nan 8.230 nan 0.000 0.439 57 M N -0.595 119.063 119.600 0.097 0.000 2.279 57 M HA -0.179 4.301 4.480 -0.000 0.000 0.264 57 M C 2.373 178.720 176.300 0.079 0.000 1.062 57 M CA 1.748 57.099 55.300 0.085 0.000 1.099 57 M CB -0.431 32.221 32.600 0.087 0.000 1.394 57 M HN 0.336 nan 8.290 nan 0.000 0.426 58 A N 0.148 123.012 122.820 0.074 0.000 1.861 58 A HA -0.087 4.233 4.320 -0.000 0.000 0.212 58 A C 2.281 179.892 177.584 0.045 0.000 1.199 58 A CA 1.523 53.593 52.037 0.055 0.000 0.613 58 A CB -0.835 18.194 19.000 0.049 0.000 0.846 58 A HN 0.508 nan 8.150 nan 0.000 0.446 59 S N -0.154 115.597 115.700 0.085 0.000 2.402 59 S HA 0.016 4.486 4.470 -0.000 0.000 0.229 59 S C 1.974 176.510 174.600 -0.107 0.000 1.021 59 S CA 1.259 59.504 58.200 0.076 0.000 0.974 59 S CB -1.088 62.263 63.200 0.251 0.000 0.800 59 S HN 0.714 nan 8.310 nan 0.000 0.484 60 G N 1.706 110.495 108.800 -0.018 0.000 2.479 60 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.220 60 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.220 60 G C 1.593 176.420 174.900 -0.122 0.000 1.115 60 G CA 0.297 45.332 45.100 -0.109 0.000 0.757 60 G HN 0.575 nan 8.290 nan 0.000 0.560 61 R N -0.120 120.338 120.500 -0.070 0.000 2.334 61 R HA 0.158 4.498 4.340 -0.000 0.000 0.216 61 R C 0.804 177.067 176.300 -0.061 0.000 0.905 61 R CA 0.193 56.267 56.100 -0.043 0.000 1.064 61 R CB 0.413 30.712 30.300 -0.002 0.000 1.046 61 R HN 0.399 nan 8.270 nan 0.000 0.508 62 E N 0.085 120.221 120.200 -0.107 0.000 2.693 62 E HA 0.069 4.419 4.350 -0.000 0.000 0.214 62 E C 0.913 177.436 176.600 -0.128 0.000 0.990 62 E CA -0.100 56.245 56.400 -0.092 0.000 1.047 62 E CB 1.062 30.725 29.700 -0.063 0.000 1.039 62 E HN -0.017 nan 8.360 nan 0.000 0.475 63 V N 0.604 120.405 119.914 -0.189 0.000 2.331 63 V HA 0.007 4.127 4.120 -0.000 0.000 0.242 63 V C 0.869 176.909 176.094 -0.089 0.000 1.034 63 V CA 1.111 63.301 62.300 -0.183 0.000 1.027 63 V CB 0.093 31.760 31.823 -0.260 0.000 0.667 63 V HN 0.190 nan 8.190 nan 0.000 0.457 64 L N -0.569 120.611 121.223 -0.071 0.000 2.386 64 L HA 0.756 5.096 4.340 -0.000 0.000 0.271 64 L C 0.198 177.050 176.870 -0.030 0.000 0.993 64 L CA -0.248 54.567 54.840 -0.040 0.000 0.819 64 L CB 1.764 43.804 42.059 -0.031 0.000 1.294 64 L HN 0.209 nan 8.230 nan 0.000 0.414 65 G N 0.836 109.624 108.800 -0.020 0.000 2.705 65 G HA2 0.425 4.385 3.960 -0.000 0.000 0.299 65 G HA3 0.425 4.385 3.960 -0.000 0.000 0.299 65 G C 0.434 175.330 174.900 -0.006 0.000 1.315 65 G CA -0.554 44.538 45.100 -0.013 0.000 1.045 65 G HN 0.659 nan 8.290 nan 0.000 0.517 66 R N -0.783 119.715 120.500 -0.003 0.000 2.120 66 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 66 R C 1.577 177.876 176.300 -0.001 0.000 1.123 66 R CA 1.478 57.577 56.100 -0.000 0.000 0.975 66 R CB -0.014 30.285 30.300 -0.000 0.000 0.866 66 R HN 0.434 nan 8.270 nan 0.000 0.446 67 D N 0.378 120.776 120.400 -0.003 0.000 2.264 67 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 67 D C 0.964 177.261 176.300 -0.004 0.000 0.966 67 D CA 1.051 55.049 54.000 -0.003 0.000 0.864 67 D CB -0.118 40.680 40.800 -0.004 0.000 0.933 67 D HN 0.173 nan 8.370 nan 0.000 0.499 68 D N -0.072 120.325 120.400 -0.005 0.000 2.348 68 D HA -0.005 4.635 4.640 -0.000 0.000 0.211 68 D C 0.827 177.126 176.300 -0.003 0.000 0.998 68 D CA 0.264 54.260 54.000 -0.006 0.000 0.873 68 D CB 0.921 41.714 40.800 -0.011 0.000 0.925 68 D HN 0.163 nan 8.370 nan 0.000 0.524 69 V N -2.678 117.237 119.914 0.001 0.000 3.074 69 V HA 0.483 4.603 4.120 -0.000 0.000 0.314 69 V C 0.169 176.268 176.094 0.009 0.000 1.117 69 V CA -1.230 61.075 62.300 0.008 0.000 1.014 69 V CB 2.163 33.996 31.823 0.017 0.000 1.057 69 V HN -0.224 nan 8.190 nan 0.000 0.438 70 M N 1.817 121.425 119.600 0.013 0.000 2.250 70 M HA 0.200 4.680 4.480 -0.000 0.000 0.325 70 M C 0.577 176.881 176.300 0.006 0.000 1.084 70 M CA 0.447 55.752 55.300 0.010 0.000 1.161 70 M CB 0.127 32.734 32.600 0.012 0.000 1.481 70 M HN 0.951 nan 8.290 nan 0.000 0.449 71 E N 0.887 121.088 120.200 0.002 0.000 2.529 71 E HA 0.042 4.392 4.350 -0.000 0.000 0.259 71 E C 0.929 177.526 176.600 -0.006 0.000 0.966 71 E CA 1.019 57.418 56.400 -0.002 0.000 0.937 71 E CB 0.215 29.913 29.700 -0.003 0.000 0.923 71 E HN 0.812 nan 8.360 nan 0.000 0.468 72 G N 2.731 111.525 108.800 -0.010 0.000 2.308 72 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.221 72 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.221 72 G C 0.965 175.847 174.900 -0.030 0.000 1.032 72 G CA 0.136 45.223 45.100 -0.023 0.000 0.623 72 G HN 0.501 nan 8.290 nan 0.000 0.506 73 V N 2.513 122.421 119.914 -0.010 0.000 2.282 73 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 73 V C 0.635 176.745 176.094 0.028 0.000 1.057 73 V CA 2.942 65.252 62.300 0.018 0.000 1.032 73 V CB -1.319 30.541 31.823 0.063 0.000 0.645 73 V HN 0.448 nan 8.190 nan 0.000 0.447 74 P HA -0.123 nan 4.420 nan 0.000 0.219 74 P C 1.290 178.600 177.300 0.017 0.000 1.146 74 P CA 1.245 64.359 63.100 0.023 0.000 0.808 74 P CB -0.007 31.700 31.700 0.012 0.000 0.779 75 E N -1.737 118.462 120.200 -0.001 0.000 2.385 75 E HA 0.078 4.428 4.350 -0.000 0.000 0.194 75 E C 1.872 178.456 176.600 -0.027 0.000 1.013 75 E CA 0.663 57.057 56.400 -0.009 0.000 0.866 75 E CB -0.604 29.087 29.700 -0.016 0.000 0.832 75 E HN 0.250 nan 8.360 nan 0.000 0.500 76 M N -0.190 119.372 119.600 -0.064 0.000 2.349 76 M HA 0.032 4.512 4.480 -0.000 0.000 0.266 76 M C 0.389 176.687 176.300 -0.004 0.000 1.076 76 M CA 0.662 55.867 55.300 -0.159 0.000 1.126 76 M CB 0.274 32.593 32.600 -0.467 0.000 1.392 76 M HN 0.024 nan 8.290 nan 0.000 0.440 77 L N 0.753 122.036 121.223 0.101 0.000 2.422 77 L HA 0.230 4.570 4.340 -0.000 0.000 0.256 77 L C 1.286 178.210 176.870 0.089 0.000 1.202 77 L CA -0.619 54.322 54.840 0.170 0.000 1.119 77 L CB 0.459 42.603 42.059 0.142 0.000 1.383 77 L HN 0.125 nan 8.230 nan 0.000 0.411 78 A N 3.078 125.946 122.820 0.081 0.000 1.929 78 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 78 A C 0.749 178.372 177.584 0.065 0.000 1.176 78 A CA 1.054 53.132 52.037 0.068 0.000 0.628 78 A CB 0.035 19.073 19.000 0.065 0.000 0.816 78 A HN 0.676 nan 8.150 nan 0.000 0.444 79 E N -2.223 117.999 120.200 0.037 0.000 2.407 79 E HA 0.571 4.921 4.350 -0.000 0.000 0.279 79 E C -1.935 174.644 176.600 -0.035 0.000 1.012 79 E CA -0.906 55.475 56.400 -0.031 0.000 0.800 79 E CB 1.504 31.155 29.700 -0.082 0.000 1.276 79 E HN -0.056 nan 8.360 nan 0.000 0.452 80 V N 1.411 121.283 119.914 -0.070 0.000 2.531 80 V HA 0.341 4.461 4.120 -0.000 0.000 0.301 80 V C -0.838 175.220 176.094 -0.060 0.000 1.034 80 V CA -0.631 61.638 62.300 -0.052 0.000 0.865 80 V CB 1.581 33.381 31.823 -0.039 0.000 0.995 80 V HN 0.615 nan 8.190 nan 0.000 0.424 81 Q N 3.219 122.997 119.800 -0.038 0.000 2.340 81 Q HA 0.795 5.135 4.340 -0.000 0.000 0.268 81 Q C -1.441 174.560 176.000 0.001 0.000 1.031 81 Q CA -0.718 55.071 55.803 -0.023 0.000 0.804 81 Q CB 3.217 31.944 28.738 -0.019 0.000 1.286 81 Q HN 0.504 nan 8.270 nan 0.000 0.448 82 V N 2.261 122.187 119.914 0.020 0.000 2.623 82 V HA 0.181 4.301 4.120 -0.000 0.000 0.304 82 V C -0.661 175.467 176.094 0.056 0.000 1.054 82 V CA -0.810 61.508 62.300 0.029 0.000 0.882 82 V CB 2.162 33.999 31.823 0.024 0.000 1.002 82 V HN 0.697 nan 8.190 nan 0.000 0.424 83 E N 3.712 123.945 120.200 0.056 0.000 2.217 83 E HA 0.552 4.901 4.350 -0.000 0.000 0.279 83 E C -0.104 176.526 176.600 0.049 0.000 1.068 83 E CA 0.034 56.479 56.400 0.075 0.000 0.882 83 E CB 1.778 31.524 29.700 0.077 0.000 1.039 83 E HN 0.733 nan 8.360 nan 0.000 0.418 84 A N 3.012 125.873 122.820 0.068 0.000 2.401 84 A HA 0.547 4.867 4.320 -0.000 0.000 0.310 84 A C -0.234 177.228 177.584 -0.204 0.000 1.075 84 A CA -0.759 51.206 52.037 -0.120 0.000 0.746 84 A CB 1.251 20.112 19.000 -0.231 0.000 1.277 84 A HN 0.423 nan 8.150 nan 0.000 0.425 85 T N 1.999 116.359 114.554 -0.324 0.000 2.743 85 T HA 0.567 4.917 4.350 -0.000 0.000 0.293 85 T C -0.700 173.724 174.700 -0.459 0.000 0.945 85 T CA 0.429 62.391 62.100 -0.229 0.000 1.030 85 T CB -0.353 68.447 68.868 -0.113 0.000 0.912 85 T HN 0.322 nan 8.240 nan 0.000 0.483 86 F N 2.646 122.597 119.950 0.002 0.000 2.556 86 F HA 0.413 4.940 4.527 -0.000 0.000 0.327 86 F C -1.559 174.241 175.800 0.001 0.000 1.059 86 F CA -2.690 55.310 58.000 -0.000 0.000 0.953 86 F CB 1.212 40.212 39.000 0.001 0.000 1.227 86 F HN 0.314 nan 8.300 nan 0.000 0.478 87 P HA -0.157 nan 4.420 nan 0.000 0.216 87 P C 0.744 178.101 177.300 0.095 0.000 1.150 87 P CA 1.511 64.670 63.100 0.098 0.000 0.837 87 P CB 0.048 31.795 31.700 0.079 0.000 0.786 88 D N -1.053 119.419 120.400 0.120 0.000 2.263 88 D HA 0.050 4.690 4.640 -0.000 0.000 0.208 88 D C 1.370 177.720 176.300 0.084 0.000 0.971 88 D CA 1.316 55.363 54.000 0.078 0.000 0.867 88 D CB -0.421 40.402 40.800 0.039 0.000 0.929 88 D HN 0.285 nan 8.370 nan 0.000 0.492 89 G N -0.935 107.946 108.800 0.135 0.000 2.359 89 G HA2 0.034 3.994 3.960 -0.000 0.000 0.303 89 G HA3 0.034 3.994 3.960 -0.000 0.000 0.303 89 G C -0.984 174.028 174.900 0.187 0.000 1.293 89 G CA -0.600 44.571 45.100 0.118 0.000 0.964 89 G HN 0.007 nan 8.290 nan 0.000 0.531 90 T N 1.628 116.262 114.554 0.134 0.000 2.834 90 T HA 0.512 4.862 4.350 -0.000 0.000 0.298 90 T C 0.177 174.982 174.700 0.175 0.000 0.966 90 T CA 0.330 62.522 62.100 0.152 0.000 1.141 90 T CB 0.471 69.389 68.868 0.084 0.000 0.905 90 T HN 0.571 nan 8.240 nan 0.000 0.535 91 K N 2.081 122.642 120.400 0.268 0.000 2.422 91 K HA 0.497 4.817 4.320 -0.000 0.000 0.251 91 K C -1.129 175.580 176.600 0.180 0.000 0.933 91 K CA -1.046 55.348 56.287 0.178 0.000 0.798 91 K CB 2.236 34.781 32.500 0.074 0.000 1.238 91 K HN 0.295 nan 8.250 nan 0.000 0.428 92 L N 2.922 124.204 121.223 0.098 0.000 2.315 92 L HA 0.211 4.551 4.340 -0.000 0.000 0.283 92 L C -1.036 175.879 176.870 0.076 0.000 1.089 92 L CA -0.195 54.694 54.840 0.082 0.000 0.833 92 L CB 0.891 42.979 42.059 0.048 0.000 1.170 92 L HN 0.341 nan 8.230 nan 0.000 0.442 93 V N 4.375 124.349 119.914 0.099 0.000 2.394 93 V HA 0.439 4.559 4.120 -0.000 0.000 0.282 93 V C 0.209 176.315 176.094 0.020 0.000 1.031 93 V CA -0.482 61.867 62.300 0.082 0.000 0.881 93 V CB 1.446 33.366 31.823 0.162 0.000 0.982 93 V HN 0.820 nan 8.190 nan 0.000 0.451 94 T N 4.530 119.066 114.554 -0.030 0.000 2.770 94 T HA 0.477 4.827 4.350 -0.000 0.000 0.283 94 T C -0.264 174.311 174.700 -0.208 0.000 0.988 94 T CA -0.364 61.639 62.100 -0.163 0.000 0.957 94 T CB 1.484 70.184 68.868 -0.279 0.000 0.930 94 T HN 0.332 nan 8.240 nan 0.000 0.443 95 V N 5.511 125.316 119.914 -0.182 0.000 2.364 95 V HA 0.246 4.366 4.120 -0.000 0.000 0.272 95 V C 0.229 176.196 176.094 -0.210 0.000 1.036 95 V CA -0.846 61.381 62.300 -0.122 0.000 0.880 95 V CB 0.222 32.028 31.823 -0.029 0.000 0.991 95 V HN 0.825 nan 8.190 nan 0.000 0.460 96 H N 4.530 123.612 119.070 0.021 0.000 2.548 96 H HA 0.247 4.803 4.556 -0.000 0.000 0.331 96 H C 0.356 175.692 175.328 0.013 0.000 1.093 96 H CA -0.252 55.806 56.048 0.017 0.000 1.367 96 H CB 0.858 30.628 29.762 0.014 0.000 1.455 96 H HN 0.678 nan 8.280 nan 0.000 0.519 97 Q N 1.310 121.181 119.800 0.119 0.000 2.417 97 Q HA -0.161 4.179 4.340 -0.000 0.000 0.350 97 Q C -1.631 174.396 176.000 0.045 0.000 1.364 97 Q CA -0.107 55.739 55.803 0.071 0.000 1.024 97 Q CB -0.603 28.174 28.738 0.066 0.000 1.235 97 Q HN 0.619 nan 8.270 nan 0.000 0.388 98 P HA -0.134 nan 4.420 nan 0.000 0.219 98 P C 0.401 177.700 177.300 -0.003 0.000 1.146 98 P CA 1.124 64.227 63.100 0.004 0.000 0.808 98 P CB 0.082 31.776 31.700 -0.010 0.000 0.779 99 I N 0.071 120.646 120.570 0.008 0.000 2.268 99 I HA 0.559 4.729 4.170 -0.000 0.000 0.290 99 I C 0.721 176.842 176.117 0.006 0.000 1.125 99 I CA -0.763 60.539 61.300 0.004 0.000 1.236 99 I CB -0.835 37.172 38.000 0.011 0.000 1.469 99 I HN -0.034 nan 8.210 nan 0.000 0.512 100 A N 0.000 122.821 122.820 0.001 0.000 2.254 100 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 100 A CA 0.000 52.039 52.037 0.004 0.000 0.836 100 A CB 0.000 19.007 19.000 0.012 0.000 0.831 100 A HN 0.000 nan 8.150 nan 0.000 0.486