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 2r0r_1_B DATA FIRST_RESID 2 DATA SEQUENCE AGFcEVcEKL VGYLDRNLEK NSTKQEILAA LEKGcSFLPD PYQKQcDQFV DATA SEQUENCE AEYEPVLIEI LVEVMDPSFV cLKIGAcP 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 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.563 177.584 -0.035 0.000 0.000 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.000 2 A CB 0.000 18.993 19.000 -0.011 0.000 0.000 3 G N -0.522 108.228 108.800 -0.083 0.000 2.422 3 G HA2 0.037 3.996 3.960 -0.001 0.000 0.218 3 G HA3 0.037 3.996 3.960 -0.001 0.000 0.218 3 G C 0.922 175.678 174.900 -0.239 0.000 1.140 3 G CA 1.567 46.547 45.100 -0.200 0.000 0.775 3 G HN 0.375 nan 8.290 nan 0.000 0.545 4 F N -0.361 119.581 119.950 -0.014 0.000 2.727 4 F HA 0.256 4.783 4.527 -0.001 0.000 0.302 4 F C 2.360 177.989 175.800 -0.286 0.000 1.097 4 F CA -1.225 56.707 58.000 -0.113 0.000 1.330 4 F CB -0.433 38.561 39.000 -0.011 0.000 1.084 4 F HN 0.210 nan 8.300 nan 0.000 0.578 5 c N 0.478 119.062 118.600 -0.028 0.000 2.413 5 c HA -0.211 4.358 4.570 -0.001 0.000 0.276 5 c C 2.911 176.929 174.090 -0.120 0.000 1.236 5 c CA 1.952 58.225 56.329 -0.093 0.000 1.735 5 c CB -0.930 41.553 42.510 -0.044 0.000 2.031 5 c HN 0.645 nan 8.230 nan 0.000 0.474 6 E N -0.452 119.717 120.200 -0.052 0.000 2.051 6 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 6 E C 2.124 178.688 176.600 -0.060 0.000 0.991 6 E CA 1.760 58.152 56.400 -0.013 0.000 0.799 6 E CB -0.315 29.435 29.700 0.085 0.000 0.748 6 E HN 0.502 nan 8.360 nan 0.000 0.449 7 V N 0.469 120.352 119.914 -0.051 0.000 2.548 7 V HA -0.200 3.919 4.120 -0.001 0.000 0.249 7 V C 2.397 178.260 176.094 -0.385 0.000 1.055 7 V CA 1.688 63.922 62.300 -0.109 0.000 1.065 7 V CB -0.195 31.687 31.823 0.098 0.000 0.681 7 V HN 0.699 nan 8.190 nan 0.000 0.462 8 c N 0.499 118.683 118.600 -0.692 0.000 2.413 8 c HA -0.189 4.380 4.570 -0.001 0.000 0.277 8 c C 2.597 176.506 174.090 -0.303 0.000 1.228 8 c CA 1.962 57.780 56.329 -0.852 0.000 1.731 8 c CB -1.132 40.893 42.510 -0.809 0.000 2.042 8 c HN 0.712 nan 8.230 nan 0.000 0.468 9 E N 0.028 120.100 120.200 -0.214 0.000 2.077 9 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 9 E C 2.334 178.881 176.600 -0.089 0.000 0.989 9 E CA 1.093 57.428 56.400 -0.110 0.000 0.800 9 E CB -0.182 29.468 29.700 -0.083 0.000 0.746 9 E HN 0.643 nan 8.360 nan 0.000 0.452 10 K N 0.541 120.858 120.400 -0.139 0.000 2.026 10 K HA -0.174 4.145 4.320 -0.001 0.000 0.208 10 K C 2.303 178.875 176.600 -0.047 0.000 1.048 10 K CA 0.878 57.079 56.287 -0.143 0.000 0.929 10 K CB -0.246 32.055 32.500 -0.332 0.000 0.713 10 K HN 0.059 nan 8.250 nan 0.000 0.439 11 L N 0.982 122.180 121.223 -0.041 0.000 2.005 11 L HA -0.137 4.203 4.340 -0.001 0.000 0.207 11 L C 2.074 179.016 176.870 0.121 0.000 1.072 11 L CA 1.420 56.300 54.840 0.066 0.000 0.744 11 L CB -0.354 41.773 42.059 0.113 0.000 0.895 11 L HN -0.133 nan 8.230 nan 0.000 0.433 12 V N 0.326 120.289 119.914 0.082 0.000 2.490 12 V HA -0.177 3.943 4.120 -0.001 0.000 0.250 12 V C 2.619 178.747 176.094 0.058 0.000 1.061 12 V CA 1.587 63.936 62.300 0.081 0.000 1.064 12 V CB -1.724 30.140 31.823 0.068 0.000 0.670 12 V HN 0.645 nan 8.190 nan 0.000 0.461 13 G N -1.194 107.630 108.800 0.040 0.000 2.421 13 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.216 13 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.216 13 G C 1.548 176.467 174.900 0.032 0.000 1.171 13 G CA 1.140 46.255 45.100 0.023 0.000 0.775 13 G HN 0.547 nan 8.290 nan 0.000 0.543 14 Y N 1.129 121.409 120.300 -0.033 0.000 2.165 14 Y HA -0.107 4.443 4.550 0.000 0.000 0.286 14 Y C 2.584 178.460 175.900 -0.041 0.000 1.155 14 Y CA 1.611 59.690 58.100 -0.037 0.000 1.164 14 Y CB -0.129 38.320 38.460 -0.018 0.000 0.978 14 Y HN 0.120 nan 8.280 nan 0.000 0.513 15 L N -0.498 120.767 121.223 0.070 0.000 2.156 15 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 15 L C 2.092 178.923 176.870 -0.064 0.000 1.095 15 L CA 1.336 56.181 54.840 0.007 0.000 0.770 15 L CB -0.558 41.553 42.059 0.087 0.000 0.914 15 L HN 0.181 nan 8.230 nan 0.000 0.439 16 D N 0.492 120.865 120.400 -0.046 0.000 2.117 16 D HA -0.157 4.483 4.640 -0.001 0.000 0.197 16 D C 2.343 178.587 176.300 -0.092 0.000 0.987 16 D CA 1.337 55.308 54.000 -0.047 0.000 0.829 16 D CB 0.181 40.969 40.800 -0.021 0.000 0.961 16 D HN 0.133 nan 8.370 nan 0.000 0.460 17 R N -0.428 119.983 120.500 -0.147 0.000 2.090 17 R HA 0.083 4.423 4.340 -0.001 0.000 0.228 17 R C 1.308 177.477 176.300 -0.218 0.000 1.110 17 R CA 0.994 56.989 56.100 -0.174 0.000 0.973 17 R CB -0.093 30.087 30.300 -0.200 0.000 0.869 17 R HN 0.203 nan 8.270 nan 0.000 0.440 18 N N -0.207 118.302 118.700 -0.319 0.000 2.205 18 N HA 0.127 4.866 4.740 -0.001 0.000 0.201 18 N C -0.038 175.349 175.510 -0.205 0.000 1.128 18 N CA 0.217 53.067 53.050 -0.333 0.000 0.867 18 N CB 1.071 39.188 38.487 -0.618 0.000 0.996 18 N HN 0.090 nan 8.380 nan 0.000 0.503 19 L N 0.996 122.132 121.223 -0.144 0.000 2.334 19 L HA 0.322 4.661 4.340 -0.001 0.000 0.273 19 L C 0.546 177.381 176.870 -0.060 0.000 1.013 19 L CA -0.567 54.226 54.840 -0.079 0.000 0.816 19 L CB 2.541 44.573 42.059 -0.045 0.000 1.278 19 L HN -0.051 nan 8.230 nan 0.000 0.431 20 E N 0.961 121.135 120.200 -0.043 0.000 2.366 20 E HA 0.036 4.386 4.350 -0.001 0.000 0.266 20 E C 0.175 176.762 176.600 -0.022 0.000 1.051 20 E CA -0.426 55.954 56.400 -0.033 0.000 0.884 20 E CB 1.302 30.986 29.700 -0.027 0.000 1.006 20 E HN 0.402 nan 8.360 nan 0.000 0.417 21 K N 1.548 121.935 120.400 -0.021 0.000 2.097 21 K HA -0.129 4.191 4.320 -0.001 0.000 0.206 21 K C 0.569 177.164 176.600 -0.008 0.000 1.049 21 K CA 1.399 57.678 56.287 -0.014 0.000 0.933 21 K CB -0.075 32.415 32.500 -0.016 0.000 0.717 21 K HN 0.379 nan 8.250 nan 0.000 0.442 22 N N 0.458 119.152 118.700 -0.009 0.000 2.453 22 N HA 0.135 4.874 4.740 -0.001 0.000 0.270 22 N C -1.069 174.439 175.510 -0.003 0.000 1.195 22 N CA -0.264 52.783 53.050 -0.005 0.000 0.902 22 N CB 0.865 39.348 38.487 -0.006 0.000 1.186 22 N HN -0.064 nan 8.380 nan 0.000 0.510 23 S N 0.797 116.496 115.700 -0.002 0.000 2.576 23 S HA 0.092 4.561 4.470 -0.001 0.000 0.276 23 S C 0.964 175.567 174.600 0.004 0.000 1.339 23 S CA -0.655 57.545 58.200 0.000 0.000 1.039 23 S CB 0.664 63.864 63.200 0.000 0.000 0.902 23 S HN 0.415 nan 8.310 nan 0.000 0.516 24 T N 0.938 115.495 114.554 0.005 0.000 2.802 24 T HA 0.209 4.559 4.350 -0.001 0.000 0.305 24 T C 1.125 175.831 174.700 0.009 0.000 1.053 24 T CA -0.505 61.599 62.100 0.006 0.000 1.058 24 T CB 0.349 69.220 68.868 0.005 0.000 0.988 24 T HN 0.567 nan 8.240 nan 0.000 0.539 25 K N 0.410 120.815 120.400 0.009 0.000 2.103 25 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 25 K C 2.565 179.171 176.600 0.010 0.000 1.048 25 K CA 1.305 57.598 56.287 0.010 0.000 0.930 25 K CB -0.115 32.390 32.500 0.008 0.000 0.716 25 K HN 0.564 nan 8.250 nan 0.000 0.444 26 Q N 0.951 120.756 119.800 0.009 0.000 2.124 26 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 26 Q C 1.871 177.879 176.000 0.014 0.000 0.977 26 Q CA 1.421 57.230 55.803 0.010 0.000 0.850 26 Q CB -0.049 28.694 28.738 0.008 0.000 0.901 26 Q HN 0.484 nan 8.270 nan 0.000 0.429 27 E N 0.253 120.461 120.200 0.013 0.000 2.106 27 E HA -0.100 4.250 4.350 -0.001 0.000 0.192 27 E C 2.045 178.658 176.600 0.022 0.000 0.984 27 E CA 0.606 57.016 56.400 0.016 0.000 0.806 27 E CB -0.018 29.688 29.700 0.011 0.000 0.750 27 E HN 0.298 nan 8.360 nan 0.000 0.458 28 I N 1.107 121.689 120.570 0.020 0.000 2.286 28 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 28 I C 2.397 178.532 176.117 0.029 0.000 1.104 28 I CA 0.388 61.704 61.300 0.026 0.000 1.397 28 I CB -0.193 37.821 38.000 0.024 0.000 1.072 28 I HN 0.197 nan 8.210 nan 0.000 0.417 29 L N 1.430 122.666 121.223 0.021 0.000 1.997 29 L HA -0.298 4.041 4.340 -0.001 0.000 0.216 29 L C 2.669 179.555 176.870 0.027 0.000 1.074 29 L CA 2.732 57.582 54.840 0.017 0.000 0.763 29 L CB -1.073 40.992 42.059 0.010 0.000 0.890 29 L HN 0.298 nan 8.230 nan 0.000 0.434 30 A N -0.316 122.523 122.820 0.031 0.000 1.877 30 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 30 A C 2.498 180.121 177.584 0.065 0.000 1.186 30 A CA 2.244 54.306 52.037 0.043 0.000 0.620 30 A CB -0.982 18.041 19.000 0.039 0.000 0.822 30 A HN 0.620 nan 8.150 nan 0.000 0.443 31 A N -0.710 122.151 122.820 0.067 0.000 1.883 31 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 31 A C 2.125 179.779 177.584 0.116 0.000 1.186 31 A CA 1.853 53.948 52.037 0.097 0.000 0.624 31 A CB -0.687 18.358 19.000 0.076 0.000 0.822 31 A HN 0.513 nan 8.150 nan 0.000 0.444 32 L N 0.187 121.459 121.223 0.083 0.000 2.012 32 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 32 L C 2.151 179.061 176.870 0.065 0.000 1.073 32 L CA 2.294 57.178 54.840 0.073 0.000 0.748 32 L CB -0.696 41.384 42.059 0.036 0.000 0.891 32 L HN 0.524 nan 8.230 nan 0.000 0.431 33 E N -1.326 118.904 120.200 0.051 0.000 2.511 33 E HA -0.142 4.208 4.350 -0.001 0.000 0.196 33 E C 1.554 178.186 176.600 0.053 0.000 1.066 33 E CA 0.345 56.768 56.400 0.038 0.000 0.871 33 E CB 0.134 29.847 29.700 0.022 0.000 0.863 33 E HN 0.462 nan 8.360 nan 0.000 0.520 34 K N -0.779 119.679 120.400 0.097 0.000 2.425 34 K HA 0.089 4.409 4.320 -0.001 0.000 0.201 34 K C 1.917 178.636 176.600 0.198 0.000 1.128 34 K CA 0.271 56.638 56.287 0.134 0.000 1.000 34 K CB 0.739 33.366 32.500 0.212 0.000 0.961 34 K HN 0.055 nan 8.250 nan 0.000 0.555 35 G N 1.185 110.101 108.800 0.194 0.000 2.469 35 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.219 35 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.219 35 G C 1.503 176.434 174.900 0.052 0.000 1.150 35 G CA 1.115 46.322 45.100 0.178 0.000 0.763 35 G HN 0.309 nan 8.290 nan 0.000 0.561 36 c N 1.422 120.042 118.600 0.033 0.000 2.411 36 c HA -0.058 4.512 4.570 -0.001 0.000 0.279 36 c C 3.435 177.479 174.090 -0.076 0.000 1.288 36 c CA 1.411 57.739 56.329 -0.001 0.000 1.764 36 c CB -0.967 41.562 42.510 0.032 0.000 1.974 36 c HN 0.623 nan 8.230 nan 0.000 0.498 37 S N 0.277 115.878 115.700 -0.165 0.000 2.469 37 S HA -0.075 4.395 4.470 -0.001 0.000 0.238 37 S C 1.185 175.486 174.600 -0.498 0.000 0.998 37 S CA 1.269 59.263 58.200 -0.344 0.000 0.957 37 S CB -0.685 62.236 63.200 -0.465 0.000 0.764 37 S HN 0.595 nan 8.310 nan 0.000 0.514 38 F N 0.503 120.304 119.950 -0.249 0.000 2.749 38 F HA 0.495 5.022 4.527 -0.000 0.000 0.300 38 F C 0.564 176.166 175.800 -0.329 0.000 1.103 38 F CA -0.727 57.059 58.000 -0.358 0.000 1.342 38 F CB -0.099 38.443 39.000 -0.763 0.000 1.098 38 F HN 0.114 nan 8.300 nan 0.000 0.586 39 L N 0.686 121.839 121.223 -0.117 0.000 2.456 39 L HA 0.313 4.653 4.340 -0.001 0.000 0.257 39 L C -1.885 174.986 176.870 0.003 0.000 1.162 39 L CA -2.019 52.772 54.840 -0.082 0.000 0.808 39 L CB -0.484 41.518 42.059 -0.094 0.000 1.136 39 L HN -0.228 nan 8.230 nan 0.000 0.466 40 P HA 0.008 nan 4.420 nan 0.000 0.265 40 P C -0.090 177.310 177.300 0.166 0.000 1.187 40 P CA 0.124 63.304 63.100 0.134 0.000 0.766 40 P CB 0.414 32.251 31.700 0.228 0.000 0.820 41 D N 3.719 124.172 120.400 0.088 0.000 2.170 41 D HA -0.196 4.443 4.640 -0.001 0.000 0.193 41 D C -0.694 175.640 176.300 0.055 0.000 1.004 41 D CA 1.887 55.918 54.000 0.053 0.000 0.860 41 D CB -1.508 39.305 40.800 0.021 0.000 0.931 41 D HN 0.500 nan 8.370 nan 0.000 0.448 42 P HA -0.144 nan 4.420 nan 0.000 0.221 42 P C 0.456 177.675 177.300 -0.135 0.000 1.145 42 P CA 1.054 64.109 63.100 -0.074 0.000 0.795 42 P CB -0.039 31.567 31.700 -0.156 0.000 0.775 43 Y N -1.316 118.988 120.300 0.006 0.000 2.482 43 Y HA 0.090 4.640 4.550 0.001 0.000 0.270 43 Y C 2.594 178.510 175.900 0.026 0.000 1.152 43 Y CA 0.227 58.337 58.100 0.017 0.000 1.292 43 Y CB -0.333 38.133 38.460 0.010 0.000 1.070 43 Y HN -0.018 nan 8.280 nan 0.000 0.528 44 Q N 0.892 120.774 119.800 0.137 0.000 2.002 44 Q HA -0.225 4.115 4.340 -0.001 0.000 0.204 44 Q C 1.696 177.748 176.000 0.085 0.000 0.988 44 Q CA 1.576 57.430 55.803 0.085 0.000 0.843 44 Q CB 0.127 28.884 28.738 0.032 0.000 0.908 44 Q HN 0.214 nan 8.270 nan 0.000 0.420 45 K N 0.486 120.928 120.400 0.071 0.000 2.148 45 K HA -0.155 4.165 4.320 -0.001 0.000 0.204 45 K C 1.917 178.593 176.600 0.125 0.000 1.050 45 K CA 1.111 57.444 56.287 0.075 0.000 0.942 45 K CB -0.339 32.191 32.500 0.051 0.000 0.724 45 K HN 0.413 nan 8.250 nan 0.000 0.446 46 Q N 0.298 120.190 119.800 0.152 0.000 2.079 46 Q HA -0.166 4.174 4.340 -0.001 0.000 0.200 46 Q C 2.290 178.470 176.000 0.300 0.000 0.974 46 Q CA 1.541 57.497 55.803 0.255 0.000 0.840 46 Q CB -0.148 28.722 28.738 0.220 0.000 0.898 46 Q HN 0.340 nan 8.270 nan 0.000 0.430 47 c N 1.009 119.749 118.600 0.234 0.000 2.432 47 c HA -0.140 4.430 4.570 -0.001 0.000 0.277 47 c C 2.069 176.264 174.090 0.176 0.000 1.249 47 c CA 1.238 57.701 56.329 0.225 0.000 1.725 47 c CB -0.936 41.674 42.510 0.167 0.000 2.028 47 c HN 0.601 nan 8.230 nan 0.000 0.477 48 D N -0.166 120.305 120.400 0.118 0.000 2.133 48 D HA -0.199 4.441 4.640 -0.001 0.000 0.195 48 D C 2.153 178.483 176.300 0.050 0.000 0.997 48 D CA 1.518 55.558 54.000 0.066 0.000 0.840 48 D CB -0.649 40.182 40.800 0.052 0.000 0.947 48 D HN 0.715 nan 8.370 nan 0.000 0.452 49 Q N -0.781 119.078 119.800 0.099 0.000 2.046 49 Q HA -0.157 4.182 4.340 -0.001 0.000 0.200 49 Q C 2.188 178.137 176.000 -0.085 0.000 0.975 49 Q CA 0.861 56.719 55.803 0.091 0.000 0.836 49 Q CB -0.236 28.659 28.738 0.261 0.000 0.896 49 Q HN 0.261 nan 8.270 nan 0.000 0.428 50 F N 0.676 120.397 119.950 -0.380 0.000 2.065 50 F HA -0.253 4.272 4.527 -0.003 0.000 0.298 50 F C 1.887 177.540 175.800 -0.245 0.000 1.112 50 F CA 1.636 59.199 58.000 -0.727 0.000 1.212 50 F CB -0.684 37.956 39.000 -0.599 0.000 0.975 50 F HN -0.084 nan 8.300 nan 0.000 0.476 51 V N 0.998 120.690 119.914 -0.370 0.000 2.255 51 V HA -0.337 3.783 4.120 -0.001 0.000 0.247 51 V C 2.861 178.795 176.094 -0.267 0.000 1.051 51 V CA 2.102 64.179 62.300 -0.373 0.000 1.018 51 V CB -1.767 29.988 31.823 -0.113 0.000 0.641 51 V HN 0.547 nan 8.190 nan 0.000 0.445 52 A N -0.840 121.885 122.820 -0.159 0.000 1.917 52 A HA -0.325 3.995 4.320 -0.001 0.000 0.219 52 A C 2.279 179.772 177.584 -0.152 0.000 1.182 52 A CA 2.343 54.310 52.037 -0.116 0.000 0.633 52 A CB -0.549 18.415 19.000 -0.061 0.000 0.819 52 A HN 0.644 nan 8.150 nan 0.000 0.448 53 E N -2.387 117.695 120.200 -0.195 0.000 2.158 53 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 53 E C 0.932 177.306 176.600 -0.377 0.000 0.982 53 E CA 0.904 57.159 56.400 -0.241 0.000 0.823 53 E CB -0.002 29.577 29.700 -0.203 0.000 0.766 53 E HN 0.789 nan 8.360 nan 0.000 0.468 54 Y N -0.392 119.648 120.300 -0.433 0.000 2.481 54 Y HA 0.185 4.734 4.550 -0.002 0.000 0.247 54 Y C 1.729 177.439 175.900 -0.316 0.000 1.151 54 Y CA -0.240 57.622 58.100 -0.397 0.000 1.238 54 Y CB 0.502 38.585 38.460 -0.630 0.000 1.179 54 Y HN 0.004 nan 8.280 nan 0.000 0.524 55 E N 1.036 121.135 120.200 -0.169 0.000 2.108 55 E HA -0.245 4.104 4.350 -0.001 0.000 0.203 55 E C -0.810 175.748 176.600 -0.070 0.000 1.022 55 E CA 1.959 58.285 56.400 -0.122 0.000 0.823 55 E CB -0.666 28.970 29.700 -0.106 0.000 0.744 55 E HN 0.324 nan 8.360 nan 0.000 0.456 56 P HA -0.180 nan 4.420 nan 0.000 0.214 56 P C 1.589 178.875 177.300 -0.024 0.000 1.163 56 P CA 1.041 64.115 63.100 -0.044 0.000 0.889 56 P CB -0.051 31.617 31.700 -0.053 0.000 0.790 57 V N -1.091 118.812 119.914 -0.018 0.000 2.667 57 V HA -0.131 3.989 4.120 -0.001 0.000 0.252 57 V C 2.195 178.304 176.094 0.026 0.000 1.065 57 V CA 1.180 63.488 62.300 0.013 0.000 1.083 57 V CB -1.024 30.819 31.823 0.034 0.000 0.692 57 V HN -0.008 nan 8.190 nan 0.000 0.468 58 L N -0.754 120.476 121.223 0.012 0.000 2.017 58 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 58 L C 2.293 179.173 176.870 0.016 0.000 1.073 58 L CA 1.962 56.808 54.840 0.010 0.000 0.745 58 L CB -0.325 41.711 42.059 -0.039 0.000 0.894 58 L HN 0.282 nan 8.230 nan 0.000 0.432 59 I N -0.373 120.199 120.570 0.004 0.000 2.179 59 I HA -0.327 3.843 4.170 -0.001 0.000 0.242 59 I C 2.571 178.699 176.117 0.019 0.000 1.088 59 I CA 1.376 62.682 61.300 0.010 0.000 1.357 59 I CB -0.278 37.722 38.000 0.001 0.000 1.051 59 I HN 0.301 nan 8.210 nan 0.000 0.409 60 E N 1.027 121.237 120.200 0.017 0.000 2.108 60 E HA -0.310 4.040 4.350 -0.001 0.000 0.203 60 E C 2.282 178.905 176.600 0.039 0.000 1.022 60 E CA 2.002 58.416 56.400 0.024 0.000 0.823 60 E CB -0.122 29.590 29.700 0.020 0.000 0.744 60 E HN 0.549 nan 8.360 nan 0.000 0.456 61 I N 0.034 120.633 120.570 0.047 0.000 2.480 61 I HA -0.149 4.021 4.170 -0.001 0.000 0.251 61 I C 2.029 178.193 176.117 0.079 0.000 1.124 61 I CA 0.412 61.756 61.300 0.073 0.000 1.444 61 I CB 0.140 38.184 38.000 0.073 0.000 1.098 61 I HN 0.187 nan 8.210 nan 0.000 0.428 62 L N 0.527 121.787 121.223 0.062 0.000 2.265 62 L HA -0.159 4.181 4.340 -0.001 0.000 0.215 62 L C 2.415 179.313 176.870 0.047 0.000 1.117 62 L CA 0.963 55.838 54.840 0.059 0.000 0.782 62 L CB -0.604 41.484 42.059 0.049 0.000 0.914 62 L HN 0.285 nan 8.230 nan 0.000 0.441 63 V N -3.629 116.309 119.914 0.040 0.000 2.809 63 V HA -0.152 3.967 4.120 -0.001 0.000 0.256 63 V C 1.783 177.896 176.094 0.031 0.000 1.080 63 V CA 1.358 63.675 62.300 0.030 0.000 1.102 63 V CB -0.517 31.320 31.823 0.024 0.000 0.705 63 V HN 0.465 nan 8.190 nan 0.000 0.475 64 E N -0.100 120.128 120.200 0.047 0.000 2.307 64 E HA 0.423 4.772 4.350 -0.001 0.000 0.195 64 E C 0.204 176.828 176.600 0.041 0.000 0.975 64 E CA 0.651 57.078 56.400 0.044 0.000 0.878 64 E CB 1.597 31.334 29.700 0.061 0.000 0.845 64 E HN 0.418 nan 8.360 nan 0.000 0.488 65 V N 0.377 120.332 119.914 0.069 0.000 3.036 65 V HA 0.197 4.317 4.120 -0.001 0.000 0.288 65 V C -1.242 174.914 176.094 0.103 0.000 1.407 65 V CA -0.466 61.877 62.300 0.072 0.000 0.983 65 V CB 1.906 33.775 31.823 0.077 0.000 1.128 65 V HN 0.089 nan 8.190 nan 0.000 0.439 66 M N 2.961 122.606 119.600 0.075 0.000 2.416 66 M HA 0.308 4.787 4.480 -0.001 0.000 0.337 66 M C 0.091 176.436 176.300 0.074 0.000 1.074 66 M CA -0.226 55.117 55.300 0.071 0.000 0.968 66 M CB 0.562 33.183 32.600 0.036 0.000 1.472 66 M HN 0.827 nan 8.290 nan 0.000 0.539 67 D N 2.368 122.827 120.400 0.097 0.000 2.412 67 D HA 0.026 4.666 4.640 -0.001 0.000 0.257 67 D C -1.629 174.741 176.300 0.117 0.000 1.217 67 D CA -1.061 52.995 54.000 0.094 0.000 0.897 67 D CB 1.231 42.089 40.800 0.096 0.000 1.132 67 D HN -0.032 nan 8.370 nan 0.000 0.493 68 P HA -0.177 nan 4.420 nan 0.000 0.215 68 P C 1.284 178.608 177.300 0.040 0.000 1.157 68 P CA 0.837 63.961 63.100 0.041 0.000 0.874 68 P CB 0.150 31.858 31.700 0.014 0.000 0.790 69 S N -2.053 113.682 115.700 0.059 0.000 2.368 69 S HA -0.144 4.326 4.470 -0.001 0.000 0.225 69 S C 1.662 176.313 174.600 0.085 0.000 1.030 69 S CA 0.925 59.159 58.200 0.056 0.000 0.999 69 S CB -0.928 62.310 63.200 0.064 0.000 0.844 69 S HN 0.082 nan 8.310 nan 0.000 0.459 70 F N 1.635 121.586 119.950 0.002 0.000 2.149 70 F HA 0.026 4.553 4.527 0.001 0.000 0.294 70 F C 2.028 177.838 175.800 0.017 0.000 1.095 70 F CA 0.911 58.917 58.000 0.009 0.000 1.276 70 F CB -0.582 38.423 39.000 0.009 0.000 1.023 70 F HN -0.033 nan 8.300 nan 0.000 0.480 71 V N -0.115 119.777 119.914 -0.036 0.000 2.332 71 V HA -0.368 3.751 4.120 -0.001 0.000 0.248 71 V C 2.537 178.536 176.094 -0.158 0.000 1.055 71 V CA 2.047 64.278 62.300 -0.115 0.000 1.038 71 V CB -1.071 30.785 31.823 0.056 0.000 0.651 71 V HN 0.602 nan 8.190 nan 0.000 0.450 72 c N -0.748 117.790 118.600 -0.102 0.000 2.446 72 c HA -0.016 4.554 4.570 -0.001 0.000 0.279 72 c C 2.559 176.579 174.090 -0.117 0.000 1.366 72 c CA 0.542 56.812 56.329 -0.098 0.000 1.763 72 c CB -0.951 41.497 42.510 -0.103 0.000 1.929 72 c HN 0.614 nan 8.230 nan 0.000 0.509 73 L N 1.793 122.918 121.223 -0.164 0.000 2.005 73 L HA -0.071 4.268 4.340 -0.001 0.000 0.207 73 L C 2.492 179.241 176.870 -0.202 0.000 1.072 73 L CA 1.969 56.715 54.840 -0.157 0.000 0.744 73 L CB -0.787 41.184 42.059 -0.145 0.000 0.895 73 L HN 0.222 nan 8.230 nan 0.000 0.433 74 K N -0.086 120.074 120.400 -0.400 0.000 2.097 74 K HA -0.161 4.159 4.320 -0.001 0.000 0.206 74 K C 2.050 178.574 176.600 -0.126 0.000 1.049 74 K CA 1.967 58.051 56.287 -0.339 0.000 0.933 74 K CB -0.347 31.808 32.500 -0.574 0.000 0.717 74 K HN 0.663 nan 8.250 nan 0.000 0.442 75 I N -3.905 116.621 120.570 -0.073 0.000 3.251 75 I HA 0.202 4.372 4.170 -0.001 0.000 0.277 75 I C 1.008 177.235 176.117 0.183 0.000 1.268 75 I CA 0.840 62.184 61.300 0.073 0.000 1.449 75 I CB 0.251 38.325 38.000 0.123 0.000 1.083 75 I HN 0.291 nan 8.210 nan 0.000 0.464 76 G N 0.925 109.786 108.800 0.101 0.000 2.176 76 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.232 76 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.232 76 G C 1.058 176.057 174.900 0.166 0.000 0.986 76 G CA 0.322 45.510 45.100 0.146 0.000 0.643 76 G HN 0.671 nan 8.290 nan 0.000 0.522 77 A N -0.895 121.965 122.820 0.066 0.000 1.898 77 A HA 0.386 4.706 4.320 -0.001 0.000 0.216 77 A C 1.610 179.197 177.584 0.005 0.000 1.181 77 A CA 1.955 53.987 52.037 -0.008 0.000 0.620 77 A CB -0.292 18.578 19.000 -0.217 0.000 0.819 77 A HN 1.098 nan 8.150 nan 0.000 0.442 78 c N -1.550 117.036 118.600 -0.023 0.000 2.668 78 c HA 0.730 5.300 4.570 -0.001 0.000 0.355 78 c C -2.315 171.771 174.090 -0.006 0.000 1.277 78 c CA -1.070 55.247 56.329 -0.020 0.000 1.787 78 c CB 1.515 44.000 42.510 -0.042 0.000 2.233 78 c HN 0.463 nan 8.230 nan 0.000 0.495 79 P HA 0.000 nan 4.420 nan 0.000 0.216 79 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 79 P CB 0.000 31.700 31.700 -0.000 0.000 0.726