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 2pen_1_E DATA FIRST_RESID 3 DATA SEQUENCE FKKVAKETAI TLQSYLTYQA VRLISQQLSE TNPGQAIWLG EFSKRHPIQE DATA SEQUENCE SDLYLEAMML ENKELVLRIL TVRENLAEGV LEFLPEMVLS QIKQSNGNHR DATA SEQUENCE RSLLERLTQV 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.801 175.800 0.001 0.000 0.967 3 F CA 0.000 58.000 58.000 0.000 0.000 1.383 3 F CB 0.000 39.000 39.000 -0.001 0.000 1.145 4 K N 0.220 120.698 120.400 0.130 0.000 2.242 4 K HA 0.163 4.483 4.320 -0.000 0.000 0.200 4 K C 1.932 178.577 176.600 0.075 0.000 1.050 4 K CA 1.239 57.575 56.287 0.081 0.000 0.981 4 K CB -0.413 32.111 32.500 0.040 0.000 0.795 4 K HN 0.316 nan 8.250 nan 0.000 0.477 5 K N 0.741 121.190 120.400 0.081 0.000 2.074 5 K HA -0.037 4.283 4.320 -0.000 0.000 0.209 5 K C 2.381 179.012 176.600 0.053 0.000 1.048 5 K CA 1.845 58.168 56.287 0.060 0.000 0.926 5 K CB -1.230 31.306 32.500 0.060 0.000 0.713 5 K HN 0.241 nan 8.250 nan 0.000 0.444 6 V N 0.594 120.547 119.914 0.066 0.000 2.453 6 V HA -0.087 4.033 4.120 -0.000 0.000 0.247 6 V C 2.920 179.033 176.094 0.032 0.000 1.048 6 V CA 1.497 63.816 62.300 0.033 0.000 1.049 6 V CB -0.603 31.221 31.823 0.003 0.000 0.672 6 V HN 0.675 nan 8.190 nan 0.000 0.457 7 A N 0.571 123.424 122.820 0.055 0.000 1.940 7 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 7 A C 2.462 180.066 177.584 0.033 0.000 1.176 7 A CA 2.745 54.809 52.037 0.045 0.000 0.631 7 A CB -0.682 18.354 19.000 0.059 0.000 0.814 7 A HN 0.538 nan 8.150 nan 0.000 0.446 8 K N 0.130 120.550 120.400 0.034 0.000 1.984 8 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 8 K C 1.787 178.401 176.600 0.023 0.000 1.046 8 K CA 1.710 58.014 56.287 0.028 0.000 0.934 8 K CB -1.055 31.461 32.500 0.027 0.000 0.717 8 K HN 0.735 nan 8.250 nan 0.000 0.438 9 E N 0.183 120.395 120.200 0.020 0.000 2.130 9 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 9 E C 2.327 178.933 176.600 0.010 0.000 0.998 9 E CA 1.735 58.143 56.400 0.013 0.000 0.806 9 E CB -0.351 29.354 29.700 0.007 0.000 0.738 9 E HN 0.632 nan 8.360 nan 0.000 0.459 10 T N 1.019 115.578 114.554 0.008 0.000 2.701 10 T HA -0.145 4.205 4.350 -0.000 0.000 0.263 10 T C 2.090 176.797 174.700 0.013 0.000 1.040 10 T CA 1.259 63.361 62.100 0.003 0.000 1.147 10 T CB -0.325 68.543 68.868 -0.000 0.000 0.865 10 T HN 0.282 nan 8.240 nan 0.000 0.426 11 A N 1.365 124.197 122.820 0.021 0.000 1.892 11 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 11 A C 2.299 179.904 177.584 0.034 0.000 1.188 11 A CA 1.605 53.659 52.037 0.028 0.000 0.631 11 A CB -0.987 18.029 19.000 0.028 0.000 0.822 11 A HN 0.538 nan 8.150 nan 0.000 0.447 12 I N -0.849 119.739 120.570 0.031 0.000 2.163 12 I HA -0.264 3.905 4.170 -0.000 0.000 0.243 12 I C 2.674 178.817 176.117 0.043 0.000 1.085 12 I CA 1.850 63.170 61.300 0.035 0.000 1.347 12 I CB -0.819 37.199 38.000 0.028 0.000 1.044 12 I HN 0.258 nan 8.210 nan 0.000 0.408 13 T N 0.999 115.574 114.554 0.036 0.000 2.652 13 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 13 T C 1.849 176.599 174.700 0.084 0.000 1.039 13 T CA 1.491 63.616 62.100 0.043 0.000 1.153 13 T CB -0.309 68.566 68.868 0.010 0.000 0.863 13 T HN 0.098 nan 8.240 nan 0.000 0.428 14 L N 1.114 122.378 121.223 0.069 0.000 2.131 14 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 14 L C 2.509 179.464 176.870 0.142 0.000 1.092 14 L CA 1.602 56.507 54.840 0.108 0.000 0.759 14 L CB -0.866 41.229 42.059 0.061 0.000 0.903 14 L HN 0.325 nan 8.230 nan 0.000 0.435 15 Q N -1.511 118.345 119.800 0.095 0.000 1.967 15 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 15 Q C 2.399 178.451 176.000 0.086 0.000 0.985 15 Q CA 2.222 58.072 55.803 0.078 0.000 0.839 15 Q CB -0.226 28.546 28.738 0.057 0.000 0.906 15 Q HN 0.484 nan 8.270 nan 0.000 0.423 16 S N -0.763 114.988 115.700 0.085 0.000 2.365 16 S HA -0.238 4.231 4.470 -0.000 0.000 0.225 16 S C 1.808 176.472 174.600 0.108 0.000 1.039 16 S CA 1.590 59.834 58.200 0.074 0.000 1.033 16 S CB -0.599 62.637 63.200 0.060 0.000 0.887 16 S HN 0.596 nan 8.310 nan 0.000 0.447 17 Y N 1.625 121.953 120.300 0.045 0.000 2.097 17 Y HA -0.064 4.486 4.550 -0.000 0.000 0.282 17 Y C 1.989 177.979 175.900 0.150 0.000 1.152 17 Y CA 1.907 60.061 58.100 0.090 0.000 1.136 17 Y CB -0.462 38.033 38.460 0.058 0.000 0.975 17 Y HN 0.252 nan 8.280 nan 0.000 0.498 18 L N -0.801 120.513 121.223 0.152 0.000 2.201 18 L HA -0.217 4.122 4.340 -0.000 0.000 0.212 18 L C 2.269 179.113 176.870 -0.043 0.000 1.105 18 L CA 1.531 56.398 54.840 0.044 0.000 0.775 18 L CB -0.767 41.351 42.059 0.098 0.000 0.913 18 L HN 0.265 nan 8.230 nan 0.000 0.440 19 T N -0.950 113.597 114.554 -0.011 0.000 2.643 19 T HA -0.290 4.060 4.350 -0.000 0.000 0.264 19 T C 1.678 176.324 174.700 -0.091 0.000 1.045 19 T CA 1.829 63.911 62.100 -0.029 0.000 1.155 19 T CB -0.520 68.346 68.868 -0.003 0.000 0.863 19 T HN 0.390 nan 8.240 nan 0.000 0.420 20 Y N 2.081 122.253 120.300 -0.213 0.000 2.102 20 Y HA -0.306 4.244 4.550 -0.000 0.000 0.280 20 Y C 2.647 178.396 175.900 -0.252 0.000 1.178 20 Y CA 2.033 59.976 58.100 -0.260 0.000 1.146 20 Y CB -0.641 37.633 38.460 -0.311 0.000 0.968 20 Y HN 0.091 nan 8.280 nan 0.000 0.504 21 Q N 0.658 120.076 119.800 -0.637 0.000 2.050 21 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 21 Q C 2.473 178.237 176.000 -0.392 0.000 0.980 21 Q CA 2.217 57.646 55.803 -0.622 0.000 0.840 21 Q CB -0.861 27.665 28.738 -0.354 0.000 0.898 21 Q HN 0.620 nan 8.270 nan 0.000 0.424 22 A N -0.817 121.858 122.820 -0.241 0.000 1.902 22 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 22 A C 2.233 179.733 177.584 -0.139 0.000 1.181 22 A CA 1.644 53.595 52.037 -0.144 0.000 0.623 22 A CB -0.735 18.218 19.000 -0.080 0.000 0.818 22 A HN 0.261 nan 8.150 nan 0.000 0.443 23 V N -0.102 119.717 119.914 -0.159 0.000 2.515 23 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 23 V C 3.244 179.250 176.094 -0.147 0.000 1.058 23 V CA 2.301 64.543 62.300 -0.096 0.000 1.064 23 V CB -1.638 30.163 31.823 -0.037 0.000 0.675 23 V HN 0.745 nan 8.190 nan 0.000 0.461 24 R N 0.351 120.662 120.500 -0.315 0.000 2.070 24 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 24 R C 2.425 178.629 176.300 -0.161 0.000 1.138 24 R CA 2.263 58.192 56.100 -0.286 0.000 0.936 24 R CB -1.743 28.266 30.300 -0.486 0.000 0.839 24 R HN 0.595 nan 8.270 nan 0.000 0.429 25 L N 0.682 121.808 121.223 -0.161 0.000 2.129 25 L HA -0.022 4.318 4.340 -0.000 0.000 0.212 25 L C 2.716 179.550 176.870 -0.060 0.000 1.087 25 L CA 2.536 57.320 54.840 -0.094 0.000 0.757 25 L CB -1.229 40.779 42.059 -0.085 0.000 0.896 25 L HN 0.552 nan 8.230 nan 0.000 0.434 26 I N 0.519 121.054 120.570 -0.058 0.000 2.141 26 I HA -0.171 3.999 4.170 -0.000 0.000 0.236 26 I C 3.260 179.371 176.117 -0.009 0.000 1.071 26 I CA 1.722 63.006 61.300 -0.025 0.000 1.345 26 I CB -1.483 36.511 38.000 -0.010 0.000 1.066 26 I HN 0.475 nan 8.210 nan 0.000 0.406 27 S N 0.774 116.471 115.700 -0.005 0.000 2.392 27 S HA -0.326 4.144 4.470 -0.000 0.000 0.232 27 S C 2.216 176.820 174.600 0.007 0.000 1.041 27 S CA 2.901 61.111 58.200 0.016 0.000 1.026 27 S CB -0.895 62.318 63.200 0.021 0.000 0.845 27 S HN 0.543 nan 8.310 nan 0.000 0.465 28 Q N -1.053 118.740 119.800 -0.011 0.000 2.020 28 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 28 Q C 2.512 178.510 176.000 -0.003 0.000 0.982 28 Q CA 2.759 58.557 55.803 -0.008 0.000 0.838 28 Q CB -1.899 26.828 28.738 -0.019 0.000 0.899 28 Q HN 1.102 nan 8.270 nan 0.000 0.423 29 Q N 0.183 119.978 119.800 -0.007 0.000 2.234 29 Q HA 0.127 4.467 4.340 -0.000 0.000 0.206 29 Q C 2.154 178.154 176.000 0.001 0.000 0.980 29 Q CA 1.599 57.399 55.803 -0.005 0.000 0.869 29 Q CB -0.568 28.164 28.738 -0.010 0.000 0.912 29 Q HN 0.773 nan 8.270 nan 0.000 0.436 30 L N -0.632 120.595 121.223 0.007 0.000 2.477 30 L HA 0.111 4.451 4.340 -0.000 0.000 0.220 30 L C 3.066 179.947 176.870 0.019 0.000 1.106 30 L CA 0.772 55.620 54.840 0.014 0.000 0.851 30 L CB -0.214 41.860 42.059 0.026 0.000 0.994 30 L HN 0.544 nan 8.230 nan 0.000 0.462 31 S N 0.847 116.558 115.700 0.018 0.000 2.402 31 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 31 S C 2.071 176.679 174.600 0.014 0.000 1.021 31 S CA 1.832 60.044 58.200 0.019 0.000 0.974 31 S CB -0.271 62.939 63.200 0.017 0.000 0.800 31 S HN 0.454 nan 8.310 nan 0.000 0.484 32 E N -0.212 119.993 120.200 0.009 0.000 2.250 32 E HA 0.312 4.662 4.350 -0.000 0.000 0.192 32 E C 2.009 178.611 176.600 0.004 0.000 0.986 32 E CA 1.474 57.877 56.400 0.006 0.000 0.849 32 E CB -1.534 28.168 29.700 0.004 0.000 0.797 32 E HN 0.745 nan 8.360 nan 0.000 0.482 33 T N -1.229 113.328 114.554 0.004 0.000 2.988 33 T HA 0.371 4.721 4.350 -0.000 0.000 0.240 33 T C 1.504 176.204 174.700 -0.000 0.000 1.014 33 T CA 1.621 63.721 62.100 -0.000 0.000 1.155 33 T CB -0.002 68.863 68.868 -0.004 0.000 0.872 33 T HN 0.817 nan 8.240 nan 0.000 0.440 34 N N 1.786 120.487 118.700 0.003 0.000 2.697 34 N HA 0.532 5.272 4.740 -0.000 0.000 0.253 34 N C -2.190 173.329 175.510 0.015 0.000 1.604 34 N CA -0.805 52.247 53.050 0.003 0.000 0.772 34 N CB 0.592 39.073 38.487 -0.009 0.000 1.267 34 N HN 0.084 nan 8.380 nan 0.000 0.510 35 P HA -0.119 nan 4.420 nan 0.000 0.221 35 P C 1.906 179.235 177.300 0.048 0.000 1.141 35 P CA 1.895 65.015 63.100 0.034 0.000 0.794 35 P CB 0.142 31.859 31.700 0.028 0.000 0.764 36 G N -0.248 108.576 108.800 0.039 0.000 2.511 36 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.216 36 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.216 36 G C 1.909 176.858 174.900 0.082 0.000 1.218 36 G CA 1.764 46.894 45.100 0.051 0.000 0.788 36 G HN 0.359 nan 8.290 nan 0.000 0.560 37 Q N 0.265 120.095 119.800 0.049 0.000 2.112 37 Q HA 0.072 4.412 4.340 -0.000 0.000 0.206 37 Q C 2.877 178.975 176.000 0.162 0.000 0.987 37 Q CA 2.790 58.631 55.803 0.064 0.000 0.858 37 Q CB -1.082 27.645 28.738 -0.017 0.000 0.905 37 Q HN 0.897 nan 8.270 nan 0.000 0.420 38 A N 0.747 123.635 122.820 0.113 0.000 1.892 38 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 38 A C 2.634 180.303 177.584 0.143 0.000 1.188 38 A CA 3.335 55.442 52.037 0.116 0.000 0.631 38 A CB -1.251 17.791 19.000 0.071 0.000 0.822 38 A HN 1.468 nan 8.150 nan 0.000 0.447 39 I N -2.548 118.104 120.570 0.136 0.000 2.264 39 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 39 I C 2.465 178.681 176.117 0.165 0.000 1.111 39 I CA 2.377 63.752 61.300 0.125 0.000 1.382 39 I CB -1.846 36.217 38.000 0.106 0.000 1.060 39 I HN 0.771 nan 8.210 nan 0.000 0.418 40 W N 0.917 122.243 121.300 0.044 0.000 2.358 40 W HA -0.080 4.580 4.660 -0.000 0.000 0.303 40 W C 2.535 179.113 176.519 0.097 0.000 1.208 40 W CA 3.303 60.684 57.345 0.059 0.000 1.274 40 W CB -0.072 29.405 29.460 0.028 0.000 1.138 40 W HN 0.501 nan 8.180 nan 0.000 0.515 41 L N 0.605 122.040 121.223 0.354 0.000 2.042 41 L HA -0.006 4.334 4.340 -0.000 0.000 0.210 41 L C 2.275 179.215 176.870 0.117 0.000 1.076 41 L CA 2.779 57.768 54.840 0.249 0.000 0.749 41 L CB -2.174 40.031 42.059 0.242 0.000 0.893 41 L HN 0.312 nan 8.230 nan 0.000 0.432 42 G N -0.862 107.989 108.800 0.084 0.000 2.421 42 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 42 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 42 G C 1.622 176.507 174.900 -0.025 0.000 1.171 42 G CA 1.983 47.111 45.100 0.045 0.000 0.775 42 G HN 0.909 nan 8.290 nan 0.000 0.543 43 E N -0.163 119.978 120.200 -0.099 0.000 2.331 43 E HA -0.054 4.296 4.350 -0.000 0.000 0.199 43 E C 1.913 178.351 176.600 -0.270 0.000 1.008 43 E CA 1.238 57.522 56.400 -0.195 0.000 0.843 43 E CB -0.453 29.092 29.700 -0.258 0.000 0.761 43 E HN 0.572 nan 8.360 nan 0.000 0.507 44 F N 0.497 120.177 119.950 -0.450 0.000 2.419 44 F HA 0.046 4.573 4.527 -0.000 0.000 0.283 44 F C 2.754 178.506 175.800 -0.079 0.000 1.044 44 F CA 1.401 59.159 58.000 -0.403 0.000 1.376 44 F CB 0.335 38.891 39.000 -0.740 0.000 1.131 44 F HN 0.198 nan 8.300 nan 0.000 0.585 45 S N 0.534 116.348 115.700 0.190 0.000 2.423 45 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 45 S C 2.093 176.750 174.600 0.094 0.000 1.014 45 S CA 1.212 59.590 58.200 0.297 0.000 0.965 45 S CB -1.052 62.343 63.200 0.326 0.000 0.785 45 S HN 0.403 nan 8.310 nan 0.000 0.495 46 K N 1.295 121.692 120.400 -0.004 0.000 2.155 46 K HA 0.177 4.497 4.320 -0.000 0.000 0.203 46 K C 2.478 178.991 176.600 -0.146 0.000 1.052 46 K CA 1.331 57.584 56.287 -0.058 0.000 0.948 46 K CB -1.594 30.871 32.500 -0.058 0.000 0.728 46 K HN 0.673 nan 8.250 nan 0.000 0.448 47 R N 0.618 120.965 120.500 -0.255 0.000 2.153 47 R HA 0.133 4.473 4.340 -0.000 0.000 0.218 47 R C 0.444 176.336 176.300 -0.681 0.000 1.072 47 R CA 1.308 57.136 56.100 -0.454 0.000 0.990 47 R CB -0.477 29.507 30.300 -0.527 0.000 0.889 47 R HN 0.813 nan 8.270 nan 0.000 0.452 48 H N -0.764 118.085 119.070 -0.368 0.000 2.679 48 H HA 0.410 4.966 4.556 -0.000 0.000 0.360 48 H C -2.655 172.722 175.328 0.081 0.000 1.105 48 H CA -2.177 53.746 56.048 -0.208 0.000 1.196 48 H CB 2.704 32.212 29.762 -0.423 0.000 1.636 48 H HN 0.056 nan 8.280 nan 0.000 0.531 49 P HA 0.076 nan 4.420 nan 0.000 0.275 49 P C 1.017 178.390 177.300 0.121 0.000 1.276 49 P CA 0.019 63.194 63.100 0.125 0.000 0.782 49 P CB 0.075 31.810 31.700 0.059 0.000 0.851 50 I N 2.094 122.619 120.570 -0.075 0.000 3.164 50 I HA -0.138 4.032 4.170 -0.000 0.000 0.278 50 I C 2.322 178.296 176.117 -0.238 0.000 1.320 50 I CA 2.197 63.195 61.300 -0.503 0.000 1.422 50 I CB -2.121 35.564 38.000 -0.525 0.000 1.066 50 I HN 0.447 nan 8.210 nan 0.000 0.503 51 Q N -0.234 119.508 119.800 -0.097 0.000 2.212 51 Q HA -0.004 4.336 4.340 -0.000 0.000 0.199 51 Q C 1.323 177.320 176.000 -0.005 0.000 0.950 51 Q CA 0.848 56.620 55.803 -0.052 0.000 0.863 51 Q CB -0.360 28.351 28.738 -0.046 0.000 0.944 51 Q HN 0.810 nan 8.270 nan 0.000 0.465 52 E N 1.217 121.434 120.200 0.028 0.000 1.852 52 E HA 0.169 4.519 4.350 -0.000 0.000 0.276 52 E C 0.507 177.166 176.600 0.098 0.000 1.163 52 E CA -0.005 56.435 56.400 0.067 0.000 1.117 52 E CB 0.497 30.252 29.700 0.092 0.000 1.124 52 E HN 0.470 nan 8.360 nan 0.000 0.458 53 S N 2.299 118.037 115.700 0.064 0.000 2.359 53 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 53 S C 1.199 175.887 174.600 0.146 0.000 1.035 53 S CA 1.340 59.582 58.200 0.070 0.000 1.018 53 S CB 0.258 63.487 63.200 0.048 0.000 0.876 53 S HN 0.387 nan 8.310 nan 0.000 0.448 54 D N 0.981 121.451 120.400 0.117 0.000 2.084 54 D HA -0.039 4.601 4.640 -0.000 0.000 0.199 54 D C 2.495 178.875 176.300 0.133 0.000 0.981 54 D CA 1.446 55.514 54.000 0.113 0.000 0.841 54 D CB -1.104 39.741 40.800 0.075 0.000 0.997 54 D HN 0.381 nan 8.370 nan 0.000 0.454 55 L N 0.713 122.009 121.223 0.122 0.000 2.103 55 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 55 L C 2.580 179.533 176.870 0.137 0.000 1.080 55 L CA 2.424 57.333 54.840 0.114 0.000 0.764 55 L CB -2.118 40.008 42.059 0.112 0.000 0.890 55 L HN 0.204 nan 8.230 nan 0.000 0.435 56 Y N -0.516 119.824 120.300 0.066 0.000 2.089 56 Y HA -0.186 4.363 4.550 -0.000 0.000 0.282 56 Y C 2.358 178.332 175.900 0.124 0.000 1.139 56 Y CA 2.261 60.425 58.100 0.105 0.000 1.123 56 Y CB -0.151 38.390 38.460 0.135 0.000 0.980 56 Y HN 0.318 nan 8.280 nan 0.000 0.493 57 L N 0.247 121.628 121.223 0.263 0.000 2.056 57 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 57 L C 2.580 179.456 176.870 0.010 0.000 1.078 57 L CA 1.813 56.720 54.840 0.111 0.000 0.749 57 L CB -0.701 41.454 42.059 0.160 0.000 0.901 57 L HN 0.352 nan 8.230 nan 0.000 0.433 58 E N 0.517 120.740 120.200 0.038 0.000 2.086 58 E HA -0.313 4.037 4.350 -0.000 0.000 0.200 58 E C 2.147 178.741 176.600 -0.010 0.000 1.012 58 E CA 1.610 58.020 56.400 0.016 0.000 0.812 58 E CB -0.029 29.691 29.700 0.034 0.000 0.743 58 E HN 0.469 nan 8.360 nan 0.000 0.453 59 A N 1.239 124.041 122.820 -0.029 0.000 1.858 59 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 59 A C 2.291 179.865 177.584 -0.018 0.000 1.190 59 A CA 1.720 53.734 52.037 -0.039 0.000 0.617 59 A CB -0.716 18.136 19.000 -0.246 0.000 0.827 59 A HN 0.492 nan 8.150 nan 0.000 0.443 60 M N -1.712 117.788 119.600 -0.167 0.000 2.267 60 M HA -0.181 4.299 4.480 -0.000 0.000 0.263 60 M C 2.123 178.281 176.300 -0.237 0.000 1.063 60 M CA 2.053 57.040 55.300 -0.522 0.000 1.090 60 M CB -0.181 31.950 32.600 -0.783 0.000 1.392 60 M HN 0.472 nan 8.290 nan 0.000 0.422 61 M N 0.966 120.487 119.600 -0.131 0.000 2.082 61 M HA -0.208 4.272 4.480 -0.000 0.000 0.258 61 M C 1.686 177.946 176.300 -0.066 0.000 1.071 61 M CA 1.984 57.233 55.300 -0.084 0.000 1.103 61 M CB -0.793 31.780 32.600 -0.045 0.000 1.307 61 M HN 0.342 nan 8.290 nan 0.000 0.409 62 L N -0.834 120.370 121.223 -0.032 0.000 2.357 62 L HA -0.253 4.087 4.340 -0.000 0.000 0.220 62 L C 1.643 178.515 176.870 0.002 0.000 1.123 62 L CA 1.445 56.283 54.840 -0.003 0.000 0.782 62 L CB -0.871 41.205 42.059 0.029 0.000 0.910 62 L HN 0.482 nan 8.230 nan 0.000 0.442 63 E N -1.685 118.507 120.200 -0.013 0.000 2.367 63 E HA 0.062 4.412 4.350 -0.000 0.000 0.204 63 E C 0.469 176.962 176.600 -0.180 0.000 0.840 63 E CA -0.042 56.357 56.400 -0.002 0.000 1.051 63 E CB 0.461 30.294 29.700 0.221 0.000 1.051 63 E HN 0.119 nan 8.360 nan 0.000 0.509 64 N N 0.290 118.845 118.700 -0.242 0.000 2.711 64 N HA 0.116 4.856 4.740 -0.000 0.000 0.263 64 N C 0.415 175.789 175.510 -0.227 0.000 1.667 64 N CA 0.324 53.158 53.050 -0.360 0.000 0.785 64 N CB 0.548 38.626 38.487 -0.681 0.000 1.231 64 N HN 0.051 nan 8.380 nan 0.000 0.503 65 K N 0.493 120.795 120.400 -0.162 0.000 2.034 65 K HA -0.244 4.076 4.320 -0.000 0.000 0.214 65 K C 1.789 178.322 176.600 -0.111 0.000 1.051 65 K CA 2.483 58.702 56.287 -0.113 0.000 0.931 65 K CB -1.647 30.800 32.500 -0.088 0.000 0.715 65 K HN 0.607 nan 8.250 nan 0.000 0.446 66 E N -0.104 120.020 120.200 -0.126 0.000 2.396 66 E HA 0.097 4.447 4.350 -0.000 0.000 0.200 66 E C 1.942 178.483 176.600 -0.099 0.000 1.023 66 E CA 1.575 57.911 56.400 -0.106 0.000 0.857 66 E CB -0.427 29.204 29.700 -0.114 0.000 0.775 66 E HN 0.504 nan 8.360 nan 0.000 0.525 67 L N -1.260 119.893 121.223 -0.117 0.000 2.433 67 L HA 0.175 4.515 4.340 -0.000 0.000 0.200 67 L C 2.570 179.407 176.870 -0.056 0.000 1.059 67 L CA 0.643 55.431 54.840 -0.088 0.000 0.835 67 L CB 0.323 42.317 42.059 -0.108 0.000 1.076 67 L HN 0.160 nan 8.230 nan 0.000 0.481 68 V N 0.537 120.408 119.914 -0.071 0.000 2.313 68 V HA -0.373 3.747 4.120 -0.000 0.000 0.253 68 V C 2.530 178.610 176.094 -0.024 0.000 1.070 68 V CA 2.407 64.682 62.300 -0.041 0.000 1.057 68 V CB -0.805 30.982 31.823 -0.060 0.000 0.653 68 V HN 0.397 nan 8.190 nan 0.000 0.450 69 L N 0.002 121.203 121.223 -0.037 0.000 2.083 69 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 69 L C 2.791 179.648 176.870 -0.022 0.000 1.083 69 L CA 2.261 57.084 54.840 -0.028 0.000 0.752 69 L CB -0.614 41.424 42.059 -0.035 0.000 0.899 69 L HN 0.476 nan 8.230 nan 0.000 0.433 70 R N 0.456 120.941 120.500 -0.025 0.000 2.119 70 R HA -0.070 4.270 4.340 -0.000 0.000 0.222 70 R C 2.112 178.405 176.300 -0.011 0.000 1.088 70 R CA 0.988 57.076 56.100 -0.020 0.000 0.984 70 R CB -0.525 29.760 30.300 -0.025 0.000 0.884 70 R HN 0.205 nan 8.270 nan 0.000 0.447 71 I N 1.642 122.211 120.570 -0.001 0.000 2.127 71 I HA -0.319 3.851 4.170 -0.000 0.000 0.241 71 I C 2.374 178.497 176.117 0.009 0.000 1.075 71 I CA 1.543 62.851 61.300 0.013 0.000 1.334 71 I CB -0.331 37.696 38.000 0.046 0.000 1.040 71 I HN 0.180 nan 8.210 nan 0.000 0.405 72 L N -0.116 121.114 121.223 0.011 0.000 2.013 72 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 72 L C 2.619 179.489 176.870 0.001 0.000 1.073 72 L CA 1.902 56.748 54.840 0.009 0.000 0.753 72 L CB -1.168 40.895 42.059 0.007 0.000 0.890 72 L HN 0.331 nan 8.230 nan 0.000 0.432 73 T N -0.660 113.891 114.554 -0.006 0.000 2.701 73 T HA -0.133 4.217 4.350 -0.000 0.000 0.263 73 T C 2.031 176.723 174.700 -0.012 0.000 1.040 73 T CA 1.252 63.346 62.100 -0.010 0.000 1.147 73 T CB -0.292 68.569 68.868 -0.013 0.000 0.865 73 T HN 0.029 nan 8.240 nan 0.000 0.426 74 V N 2.712 122.617 119.914 -0.015 0.000 2.252 74 V HA -0.254 3.865 4.120 -0.000 0.000 0.249 74 V C 2.762 178.842 176.094 -0.022 0.000 1.056 74 V CA 2.172 64.460 62.300 -0.021 0.000 1.022 74 V CB -0.762 31.046 31.823 -0.025 0.000 0.641 74 V HN 0.490 nan 8.190 nan 0.000 0.445 75 R N 0.348 120.838 120.500 -0.017 0.000 2.174 75 R HA -0.291 4.049 4.340 -0.000 0.000 0.253 75 R C 2.085 178.380 176.300 -0.008 0.000 1.165 75 R CA 2.570 58.662 56.100 -0.013 0.000 0.984 75 R CB -0.366 29.934 30.300 -0.000 0.000 0.873 75 R HN 0.716 nan 8.270 nan 0.000 0.456 76 E N -0.335 119.861 120.200 -0.008 0.000 2.166 76 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 76 E C 1.464 178.054 176.600 -0.017 0.000 0.967 76 E CA 0.182 56.578 56.400 -0.007 0.000 0.840 76 E CB 0.132 29.829 29.700 -0.005 0.000 0.795 76 E HN 0.387 nan 8.360 nan 0.000 0.470 77 N N 1.211 119.898 118.700 -0.021 0.000 2.069 77 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 77 N C 1.913 177.399 175.510 -0.040 0.000 1.031 77 N CA 0.799 53.831 53.050 -0.030 0.000 0.852 77 N CB -0.397 38.072 38.487 -0.029 0.000 1.018 77 N HN 0.152 nan 8.380 nan 0.000 0.423 78 L N 1.458 122.660 121.223 -0.036 0.000 1.970 78 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 78 L C 2.303 179.153 176.870 -0.034 0.000 1.071 78 L CA 1.824 56.641 54.840 -0.038 0.000 0.751 78 L CB -1.230 40.810 42.059 -0.032 0.000 0.889 78 L HN 0.169 nan 8.230 nan 0.000 0.432 79 A N -1.030 121.780 122.820 -0.016 0.000 1.896 79 A HA -0.353 3.967 4.320 -0.000 0.000 0.220 79 A C 2.249 179.816 177.584 -0.029 0.000 1.206 79 A CA 2.370 54.404 52.037 -0.006 0.000 0.647 79 A CB -0.921 18.082 19.000 0.005 0.000 0.828 79 A HN 0.594 nan 8.150 nan 0.000 0.455 80 E N -1.381 118.796 120.200 -0.038 0.000 2.058 80 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 80 E C 2.091 178.632 176.600 -0.099 0.000 0.997 80 E CA 0.972 57.341 56.400 -0.053 0.000 0.801 80 E CB -0.395 29.278 29.700 -0.045 0.000 0.746 80 E HN 0.622 nan 8.360 nan 0.000 0.450 81 G N -0.305 108.419 108.800 -0.127 0.000 2.534 81 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 81 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 81 G C 1.461 176.157 174.900 -0.340 0.000 1.128 81 G CA 0.412 45.377 45.100 -0.226 0.000 0.784 81 G HN 0.113 nan 8.290 nan 0.000 0.542 82 V N 0.294 120.091 119.914 -0.195 0.000 2.521 82 V HA 0.081 4.201 4.120 -0.000 0.000 0.239 82 V C 2.482 178.526 176.094 -0.084 0.000 1.053 82 V CA 0.375 62.589 62.300 -0.143 0.000 1.073 82 V CB -0.217 31.591 31.823 -0.024 0.000 0.746 82 V HN 0.168 nan 8.190 nan 0.000 0.476 83 L N 1.314 122.511 121.223 -0.044 0.000 2.351 83 L HA -0.172 4.168 4.340 -0.000 0.000 0.220 83 L C 2.672 179.547 176.870 0.008 0.000 1.127 83 L CA 2.252 57.091 54.840 -0.002 0.000 0.786 83 L CB -1.726 40.334 42.059 0.000 0.000 0.914 83 L HN 0.612 nan 8.230 nan 0.000 0.443 84 E N -0.731 119.441 120.200 -0.045 0.000 2.028 84 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 84 E C 2.119 178.850 176.600 0.218 0.000 0.988 84 E CA 1.576 57.992 56.400 0.026 0.000 0.799 84 E CB -1.006 28.651 29.700 -0.072 0.000 0.755 84 E HN 0.525 nan 8.360 nan 0.000 0.447 85 F N 0.152 120.112 119.950 0.017 0.000 2.206 85 F HA 0.017 4.544 4.527 -0.000 0.000 0.298 85 F C 2.591 178.400 175.800 0.015 0.000 1.090 85 F CA 0.197 58.206 58.000 0.016 0.000 1.323 85 F CB -0.068 38.943 39.000 0.018 0.000 1.028 85 F HN 0.091 nan 8.300 nan 0.000 0.492 86 L N 0.574 121.917 121.223 0.200 0.000 1.997 86 L HA -0.210 4.130 4.340 -0.000 0.000 0.216 86 L C -0.363 176.555 176.870 0.080 0.000 1.074 86 L CA 2.267 57.177 54.840 0.116 0.000 0.763 86 L CB -2.147 39.956 42.059 0.075 0.000 0.890 86 L HN 0.078 nan 8.230 nan 0.000 0.434 87 P HA -0.125 nan 4.420 nan 0.000 0.215 87 P C 1.526 178.851 177.300 0.043 0.000 1.157 87 P CA 2.084 65.213 63.100 0.050 0.000 0.863 87 P CB -0.058 31.670 31.700 0.047 0.000 0.787 88 E N -0.036 120.193 120.200 0.049 0.000 2.085 88 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 88 E C 1.906 178.517 176.600 0.018 0.000 0.994 88 E CA 1.904 58.320 56.400 0.027 0.000 0.801 88 E CB -1.573 28.137 29.700 0.017 0.000 0.743 88 E HN 0.214 nan 8.360 nan 0.000 0.453 89 M N -0.184 119.435 119.600 0.031 0.000 2.066 89 M HA -0.130 4.350 4.480 -0.000 0.000 0.259 89 M C 2.611 178.922 176.300 0.018 0.000 1.074 89 M CA 1.725 57.038 55.300 0.023 0.000 1.114 89 M CB -0.413 32.217 32.600 0.050 0.000 1.306 89 M HN 0.317 nan 8.290 nan 0.000 0.411 90 V N 0.581 120.509 119.914 0.022 0.000 2.255 90 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 90 V C 2.352 178.451 176.094 0.009 0.000 1.051 90 V CA 1.749 64.055 62.300 0.011 0.000 1.018 90 V CB -0.657 31.171 31.823 0.007 0.000 0.641 90 V HN 0.388 nan 8.190 nan 0.000 0.445 91 L N 0.622 121.853 121.223 0.012 0.000 2.042 91 L HA -0.182 4.157 4.340 -0.000 0.000 0.210 91 L C 2.702 179.577 176.870 0.008 0.000 1.076 91 L CA 2.396 57.243 54.840 0.011 0.000 0.749 91 L CB -0.462 41.606 42.059 0.015 0.000 0.893 91 L HN 0.563 nan 8.230 nan 0.000 0.432 92 S N -2.046 113.657 115.700 0.006 0.000 2.377 92 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 92 S C 1.913 176.515 174.600 0.003 0.000 1.030 92 S CA 0.713 58.914 58.200 0.002 0.000 0.970 92 S CB -0.554 62.644 63.200 -0.003 0.000 0.830 92 S HN 0.539 nan 8.310 nan 0.000 0.473 93 Q N 0.563 120.365 119.800 0.003 0.000 2.197 93 Q HA -0.035 4.305 4.340 -0.000 0.000 0.207 93 Q C 2.088 178.095 176.000 0.011 0.000 0.984 93 Q CA 1.656 57.462 55.803 0.005 0.000 0.869 93 Q CB -0.404 28.337 28.738 0.006 0.000 0.906 93 Q HN 0.652 nan 8.270 nan 0.000 0.426 94 I N 0.392 120.968 120.570 0.011 0.000 2.206 94 I HA -0.246 3.924 4.170 -0.000 0.000 0.239 94 I C 2.796 178.926 176.117 0.022 0.000 1.078 94 I CA 1.308 62.618 61.300 0.017 0.000 1.367 94 I CB -0.631 37.374 38.000 0.007 0.000 1.078 94 I HN 0.151 nan 8.210 nan 0.000 0.413 95 K N 0.508 120.917 120.400 0.014 0.000 2.107 95 K HA -0.305 4.015 4.320 -0.000 0.000 0.211 95 K C 1.928 178.536 176.600 0.013 0.000 1.049 95 K CA 2.294 58.589 56.287 0.013 0.000 0.927 95 K CB -1.263 31.242 32.500 0.008 0.000 0.714 95 K HN 0.492 nan 8.250 nan 0.000 0.452 96 Q N -0.581 119.224 119.800 0.008 0.000 2.083 96 Q HA -0.098 4.242 4.340 -0.000 0.000 0.198 96 Q C 2.520 178.518 176.000 -0.004 0.000 0.969 96 Q CA 1.645 57.447 55.803 -0.002 0.000 0.838 96 Q CB -0.111 28.622 28.738 -0.008 0.000 0.900 96 Q HN 0.697 nan 8.270 nan 0.000 0.436 97 S N 0.484 116.196 115.700 0.019 0.000 2.368 97 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 97 S C 1.571 176.251 174.600 0.134 0.000 1.029 97 S CA 1.365 59.593 58.200 0.048 0.000 0.988 97 S CB -0.167 63.097 63.200 0.107 0.000 0.838 97 S HN 0.389 nan 8.310 nan 0.000 0.462 98 N N 1.468 120.238 118.700 0.116 0.000 2.061 98 N HA -0.048 4.692 4.740 -0.000 0.000 0.193 98 N C 1.837 177.390 175.510 0.072 0.000 1.030 98 N CA 1.453 54.568 53.050 0.108 0.000 0.856 98 N CB -1.338 37.181 38.487 0.054 0.000 1.023 98 N HN 0.527 nan 8.380 nan 0.000 0.424 99 G N 1.255 110.072 108.800 0.028 0.000 2.586 99 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 99 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 99 G C 1.509 176.398 174.900 -0.018 0.000 1.216 99 G CA 1.137 46.240 45.100 0.004 0.000 0.786 99 G HN 0.289 nan 8.290 nan 0.000 0.583 100 N N 0.520 119.176 118.700 -0.074 0.000 2.061 100 N HA -0.121 4.619 4.740 -0.000 0.000 0.193 100 N C 1.917 177.332 175.510 -0.158 0.000 1.030 100 N CA 1.451 54.410 53.050 -0.152 0.000 0.856 100 N CB -0.748 37.587 38.487 -0.253 0.000 1.023 100 N HN 0.462 nan 8.380 nan 0.000 0.424 101 H N 0.446 119.512 119.070 -0.008 0.000 2.387 101 H HA 0.035 4.591 4.556 -0.000 0.000 0.299 101 H C 2.179 177.502 175.328 -0.007 0.000 1.090 101 H CA 1.039 57.082 56.048 -0.008 0.000 1.332 101 H CB 0.073 29.829 29.762 -0.010 0.000 1.386 101 H HN 0.247 nan 8.280 nan 0.000 0.516 102 R N 0.560 121.120 120.500 0.101 0.000 2.064 102 R HA -0.058 4.282 4.340 -0.000 0.000 0.228 102 R C 2.618 178.935 176.300 0.029 0.000 1.144 102 R CA 0.899 57.032 56.100 0.054 0.000 0.932 102 R CB -0.165 30.158 30.300 0.038 0.000 0.833 102 R HN 0.134 nan 8.270 nan 0.000 0.429 103 R N -0.095 120.412 120.500 0.012 0.000 2.159 103 R HA -0.241 4.099 4.340 -0.000 0.000 0.252 103 R C 2.521 178.822 176.300 0.002 0.000 1.144 103 R CA 2.219 58.319 56.100 0.001 0.000 0.961 103 R CB -0.437 29.856 30.300 -0.012 0.000 0.877 103 R HN 0.201 nan 8.270 nan 0.000 0.444 104 S N 0.043 115.744 115.700 0.002 0.000 2.371 104 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 104 S C 1.866 176.477 174.600 0.019 0.000 1.029 104 S CA 0.916 59.118 58.200 0.004 0.000 0.978 104 S CB -0.101 63.095 63.200 -0.007 0.000 0.833 104 S HN 0.406 nan 8.310 nan 0.000 0.466 105 L N 0.845 122.088 121.223 0.033 0.000 2.072 105 L HA 0.104 4.444 4.340 -0.000 0.000 0.205 105 L C 2.277 179.158 176.870 0.018 0.000 1.079 105 L CA 1.257 56.116 54.840 0.031 0.000 0.752 105 L CB -0.315 41.769 42.059 0.040 0.000 0.906 105 L HN 0.353 nan 8.230 nan 0.000 0.436 106 L N -0.417 120.816 121.223 0.016 0.000 2.046 106 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 106 L C 2.774 179.648 176.870 0.007 0.000 1.077 106 L CA 1.502 56.349 54.840 0.010 0.000 0.747 106 L CB -0.766 41.298 42.059 0.009 0.000 0.896 106 L HN 0.228 nan 8.230 nan 0.000 0.432 107 E N -0.218 119.985 120.200 0.006 0.000 2.058 107 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 107 E C 2.197 178.799 176.600 0.004 0.000 0.997 107 E CA 1.457 57.859 56.400 0.003 0.000 0.801 107 E CB -0.341 29.359 29.700 0.001 0.000 0.746 107 E HN 0.401 nan 8.360 nan 0.000 0.450 108 R N 0.018 120.522 120.500 0.006 0.000 2.127 108 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 108 R C 2.589 178.892 176.300 0.005 0.000 1.134 108 R CA 1.565 57.669 56.100 0.006 0.000 0.975 108 R CB -0.363 29.943 30.300 0.010 0.000 0.865 108 R HN 0.435 nan 8.270 nan 0.000 0.447 109 L N -2.053 119.174 121.223 0.006 0.000 2.591 109 L HA 0.183 4.523 4.340 -0.000 0.000 0.228 109 L C 1.424 178.296 176.870 0.003 0.000 1.133 109 L CA 1.123 55.965 54.840 0.004 0.000 0.880 109 L CB 0.418 42.480 42.059 0.005 0.000 1.033 109 L HN -0.123 nan 8.230 nan 0.000 0.450 110 T N -1.034 113.521 114.554 0.003 0.000 3.040 110 T HA 0.204 4.554 4.350 -0.000 0.000 0.250 110 T C 1.638 176.339 174.700 0.002 0.000 1.058 110 T CA 1.087 63.188 62.100 0.002 0.000 0.988 110 T CB 0.241 69.110 68.868 0.002 0.000 0.993 110 T HN 0.661 nan 8.240 nan 0.000 0.519 111 Q N 1.088 120.889 119.800 0.002 0.000 1.775 111 Q HA 0.603 4.943 4.340 -0.000 0.000 0.303 111 Q C 1.836 177.837 176.000 0.001 0.000 0.954 111 Q CA 1.081 56.885 55.803 0.001 0.000 0.883 111 Q CB -1.456 27.283 28.738 0.002 0.000 0.916 111 Q HN 0.622 nan 8.270 nan 0.000 0.427 112 V N 0.000 119.915 119.914 0.001 0.000 2.409 112 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 112 V CA 0.000 62.300 62.300 0.001 0.000 1.235 112 V CB 0.000 31.823 31.823 0.001 0.000 1.184 112 V HN 0.000 nan 8.190 nan 0.000 0.556