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 3le1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKEVTIEIKN KTGLHARPAA LFVQTASKFS SQIWVEKDNK KVNAKSIMGI DATA SEQUENCE MSLGVSQGNV VKLSAEGDDE EEAIKALVDL IESKF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 K N 2.673 123.099 120.400 0.043 0.000 2.397 2 K HA 0.797 5.118 4.320 0.003 0.000 0.253 2 K C -1.690 174.931 176.600 0.034 0.000 0.932 2 K CA -0.139 56.160 56.287 0.021 0.000 0.795 2 K CB 1.645 34.143 32.500 -0.004 0.000 1.159 2 K HN 0.711 nan 8.250 nan 0.000 0.424 3 E N 2.310 122.523 120.200 0.022 0.000 2.317 3 E HA 0.591 4.943 4.350 0.003 0.000 0.270 3 E C -1.251 175.359 176.600 0.017 0.000 0.885 3 E CA -1.420 54.997 56.400 0.029 0.000 0.760 3 E CB 2.300 32.013 29.700 0.022 0.000 1.227 3 E HN 0.406 nan 8.360 nan 0.000 0.434 4 V N -1.501 118.428 119.914 0.024 0.000 3.012 4 V HA 0.645 4.767 4.120 0.003 0.000 0.307 4 V C -0.739 175.371 176.094 0.026 0.000 1.166 4 V CA -0.665 61.646 62.300 0.017 0.000 0.974 4 V CB 1.938 33.766 31.823 0.009 0.000 1.040 4 V HN 0.640 nan 8.190 nan 0.000 0.428 5 T N 5.461 120.027 114.554 0.019 0.000 2.794 5 T HA 0.799 5.151 4.350 0.003 0.000 0.280 5 T C -0.545 174.167 174.700 0.020 0.000 0.987 5 T CA -0.138 61.975 62.100 0.022 0.000 0.993 5 T CB 1.096 69.973 68.868 0.015 0.000 0.939 5 T HN 0.929 nan 8.240 nan 0.000 0.449 6 I N 1.566 122.152 120.570 0.027 0.000 2.775 6 I HA 0.373 4.545 4.170 0.003 0.000 0.295 6 I C -0.949 175.185 176.117 0.027 0.000 1.287 6 I CA -0.725 60.590 61.300 0.025 0.000 1.029 6 I CB 2.144 40.162 38.000 0.029 0.000 1.282 6 I HN 0.512 nan 8.210 nan 0.000 0.426 7 E N 6.908 127.122 120.200 0.023 0.000 2.283 7 E HA 0.287 4.639 4.350 0.003 0.000 0.278 7 E C -1.057 175.564 176.600 0.036 0.000 1.027 7 E CA -0.739 55.676 56.400 0.026 0.000 0.843 7 E CB 1.132 30.845 29.700 0.021 0.000 1.062 7 E HN 0.377 nan 8.360 nan 0.000 0.401 8 I N 5.193 125.791 120.570 0.047 0.000 2.352 8 I HA 0.069 4.241 4.170 0.003 0.000 0.290 8 I C 1.089 177.252 176.117 0.077 0.000 1.036 8 I CA 0.286 61.631 61.300 0.076 0.000 1.336 8 I CB 0.936 38.984 38.000 0.081 0.000 1.407 8 I HN 0.580 nan 8.210 nan 0.000 0.497 9 K N 4.146 124.599 120.400 0.089 0.000 2.334 9 K HA 0.059 4.381 4.320 0.003 0.000 0.195 9 K C 0.640 177.295 176.600 0.091 0.000 1.045 9 K CA 0.079 56.410 56.287 0.073 0.000 1.004 9 K CB 0.257 32.789 32.500 0.053 0.000 0.837 9 K HN 0.663 nan 8.250 nan 0.000 0.510 10 N N 0.880 119.665 118.700 0.142 0.000 2.483 10 N HA 0.021 4.763 4.740 0.003 0.000 0.269 10 N C 0.829 176.393 175.510 0.090 0.000 1.209 10 N CA 0.155 53.289 53.050 0.139 0.000 0.969 10 N CB 1.018 39.644 38.487 0.232 0.000 1.173 10 N HN -0.172 nan 8.380 nan 0.000 0.475 11 K N 0.186 120.623 120.400 0.062 0.000 2.097 11 K HA -0.114 4.207 4.320 0.003 0.000 0.206 11 K C 1.959 178.573 176.600 0.022 0.000 1.049 11 K CA 2.202 58.510 56.287 0.034 0.000 0.933 11 K CB -1.637 30.876 32.500 0.022 0.000 0.717 11 K HN 0.897 nan 8.250 nan 0.000 0.442 12 T N -3.691 110.876 114.554 0.022 0.000 3.100 12 T HA 0.377 4.729 4.350 0.003 0.000 0.253 12 T C 1.622 176.382 174.700 0.099 0.000 1.118 12 T CA 0.819 62.928 62.100 0.016 0.000 1.058 12 T CB -0.536 68.325 68.868 -0.013 0.000 0.953 12 T HN 1.411 nan 8.240 nan 0.000 0.515 13 G N 2.175 111.030 108.800 0.092 0.000 2.574 13 G HA2 -0.243 3.719 3.960 0.003 0.000 0.282 13 G HA3 -0.243 3.719 3.960 0.003 0.000 0.282 13 G C -0.186 174.722 174.900 0.014 0.000 1.257 13 G CA -0.056 45.111 45.100 0.112 0.000 0.956 13 G HN 0.634 nan 8.290 nan 0.000 0.560 14 L N 1.909 123.068 121.223 -0.107 0.000 2.466 14 L HA 0.467 4.809 4.340 0.003 0.000 0.248 14 L C 0.258 176.799 176.870 -0.549 0.000 1.240 14 L CA -0.197 54.443 54.840 -0.334 0.000 1.180 14 L CB -0.479 41.325 42.059 -0.426 0.000 1.413 14 L HN 0.511 nan 8.230 nan 0.000 0.406 15 H N -0.015 118.956 119.070 -0.164 0.000 2.985 15 H HA 0.718 5.276 4.556 0.002 0.000 0.360 15 H C 0.523 175.773 175.328 -0.129 0.000 1.221 15 H CA 0.184 56.162 56.048 -0.117 0.000 1.121 15 H CB 1.617 31.328 29.762 -0.085 0.000 1.854 15 H HN 0.431 nan 8.280 nan 0.000 0.551 16 A N 0.461 123.305 122.820 0.039 0.000 5.578 16 A HA -0.368 3.953 4.320 0.003 0.000 0.312 16 A C 2.330 179.878 177.584 -0.060 0.000 1.861 16 A CA 3.469 55.501 52.037 -0.009 0.000 0.719 16 A CB -1.977 17.020 19.000 -0.005 0.000 1.323 16 A HN 1.184 nan 8.150 nan 0.000 0.387 17 R N -0.618 119.842 120.500 -0.067 0.000 2.115 17 R HA -0.100 4.242 4.340 0.003 0.000 0.239 17 R C 0.430 176.633 176.300 -0.161 0.000 1.133 17 R CA 2.923 58.975 56.100 -0.079 0.000 0.935 17 R CB -2.976 27.290 30.300 -0.055 0.000 0.853 17 R HN 0.786 nan 8.270 nan 0.000 0.433 18 P HA -0.141 nan 4.420 nan 0.000 0.216 18 P C 1.521 178.524 177.300 -0.495 0.000 1.150 18 P CA 1.992 64.569 63.100 -0.872 0.000 0.843 18 P CB -0.211 30.690 31.700 -1.332 0.000 0.787 19 A N -0.187 122.468 122.820 -0.275 0.000 1.898 19 A HA -0.089 4.233 4.320 0.003 0.000 0.216 19 A C 2.322 179.920 177.584 0.023 0.000 1.181 19 A CA 2.050 54.015 52.037 -0.121 0.000 0.620 19 A CB -1.549 17.359 19.000 -0.154 0.000 0.819 19 A HN 0.198 nan 8.150 nan 0.000 0.442 20 A N -0.361 122.456 122.820 -0.006 0.000 1.898 20 A HA 0.001 4.323 4.320 0.003 0.000 0.216 20 A C 2.167 179.796 177.584 0.074 0.000 1.181 20 A CA 1.452 53.508 52.037 0.032 0.000 0.620 20 A CB -0.571 18.434 19.000 0.009 0.000 0.819 20 A HN 0.454 nan 8.150 nan 0.000 0.442 21 L N -2.196 119.078 121.223 0.084 0.000 2.056 21 L HA -0.126 4.216 4.340 0.003 0.000 0.207 21 L C 2.424 179.434 176.870 0.232 0.000 1.078 21 L CA 1.442 56.373 54.840 0.151 0.000 0.749 21 L CB -0.511 41.672 42.059 0.207 0.000 0.901 21 L HN 0.496 nan 8.230 nan 0.000 0.433 22 F N 0.156 120.208 119.950 0.170 0.000 2.091 22 F HA -0.271 4.258 4.527 0.002 0.000 0.299 22 F C 2.270 178.136 175.800 0.110 0.000 1.103 22 F CA 1.832 59.959 58.000 0.211 0.000 1.228 22 F CB -0.183 38.938 39.000 0.202 0.000 0.984 22 F HN -0.250 nan 8.300 nan 0.000 0.477 23 V N 0.074 120.143 119.914 0.258 0.000 2.427 23 V HA -0.295 3.827 4.120 0.003 0.000 0.248 23 V C 2.249 178.363 176.094 0.034 0.000 1.051 23 V CA 1.943 64.322 62.300 0.132 0.000 1.048 23 V CB -0.783 31.115 31.823 0.126 0.000 0.666 23 V HN 0.412 nan 8.190 nan 0.000 0.456 24 Q N 0.470 120.296 119.800 0.043 0.000 2.061 24 Q HA -0.216 4.126 4.340 0.003 0.000 0.204 24 Q C 2.161 178.154 176.000 -0.012 0.000 0.984 24 Q CA 2.864 58.675 55.803 0.014 0.000 0.846 24 Q CB -0.610 28.146 28.738 0.030 0.000 0.902 24 Q HN 0.592 nan 8.270 nan 0.000 0.421 25 T N 0.268 114.816 114.554 -0.010 0.000 2.737 25 T HA -0.062 4.290 4.350 0.003 0.000 0.265 25 T C 1.772 176.499 174.700 0.044 0.000 1.038 25 T CA 1.275 63.374 62.100 -0.001 0.000 1.144 25 T CB -0.648 68.215 68.868 -0.009 0.000 0.866 25 T HN 0.487 nan 8.240 nan 0.000 0.434 26 A N 1.414 124.188 122.820 -0.076 0.000 1.940 26 A HA -0.090 4.231 4.320 0.003 0.000 0.219 26 A C 2.487 180.110 177.584 0.065 0.000 1.176 26 A CA 1.781 53.800 52.037 -0.030 0.000 0.631 26 A CB -0.765 18.123 19.000 -0.186 0.000 0.814 26 A HN 0.438 nan 8.150 nan 0.000 0.446 27 S N -0.416 115.281 115.700 -0.005 0.000 2.555 27 S HA -0.044 4.428 4.470 0.003 0.000 0.230 27 S C 1.563 176.115 174.600 -0.079 0.000 0.978 27 S CA 0.947 59.130 58.200 -0.029 0.000 0.934 27 S CB -0.128 63.052 63.200 -0.033 0.000 0.766 27 S HN 0.621 nan 8.310 nan 0.000 0.533 28 K N 0.198 120.502 120.400 -0.161 0.000 2.365 28 K HA 0.057 4.379 4.320 0.003 0.000 0.199 28 K C -0.346 175.911 176.600 -0.572 0.000 1.045 28 K CA 0.636 56.665 56.287 -0.431 0.000 0.962 28 K CB 0.048 32.142 32.500 -0.677 0.000 0.759 28 K HN 0.299 nan 8.250 nan 0.000 0.469 29 F N -0.398 119.507 119.950 -0.075 0.000 2.470 29 F HA 0.085 4.615 4.527 0.005 0.000 0.329 29 F C 1.563 177.319 175.800 -0.074 0.000 1.072 29 F CA -0.886 57.071 58.000 -0.071 0.000 0.989 29 F CB 1.627 40.579 39.000 -0.080 0.000 1.193 29 F HN -0.164 nan 8.300 nan 0.000 0.481 30 S N -0.850 114.922 115.700 0.121 0.000 2.470 30 S HA 0.003 4.475 4.470 0.003 0.000 0.225 30 S C 0.770 175.380 174.600 0.015 0.000 1.006 30 S CA -0.027 58.196 58.200 0.038 0.000 0.934 30 S CB -0.401 62.815 63.200 0.026 0.000 0.778 30 S HN 0.439 nan 8.310 nan 0.000 0.517 31 S N 2.368 118.086 115.700 0.030 0.000 2.558 31 S HA 0.062 4.534 4.470 0.003 0.000 0.287 31 S C 0.183 174.707 174.600 -0.127 0.000 1.321 31 S CA -0.171 58.010 58.200 -0.032 0.000 1.048 31 S CB 0.197 63.374 63.200 -0.039 0.000 0.844 31 S HN 0.527 nan 8.310 nan 0.000 0.512 32 Q N 1.268 120.943 119.800 -0.209 0.000 2.311 32 Q HA 0.299 4.640 4.340 0.003 0.000 0.272 32 Q C -0.583 174.981 176.000 -0.727 0.000 1.012 32 Q CA 0.531 56.020 55.803 -0.522 0.000 0.891 32 Q CB 0.364 28.739 28.738 -0.604 0.000 1.201 32 Q HN 0.494 nan 8.270 nan 0.000 0.391 33 I N 2.055 122.159 120.570 -0.776 0.000 2.545 33 I HA 0.447 4.619 4.170 0.003 0.000 0.292 33 I C -0.666 175.145 176.117 -0.509 0.000 1.040 33 I CA -0.804 60.208 61.300 -0.480 0.000 1.068 33 I CB 1.631 39.506 38.000 -0.209 0.000 1.251 33 I HN 0.416 nan 8.210 nan 0.000 0.424 34 W N 4.582 125.912 121.300 0.050 0.000 2.781 34 W HA 0.679 5.343 4.660 0.005 0.000 0.345 34 W C -1.119 175.454 176.519 0.090 0.000 1.085 34 W CA -0.835 56.548 57.345 0.063 0.000 1.198 34 W CB 2.099 31.582 29.460 0.038 0.000 1.423 34 W HN 0.039 nan 8.180 nan 0.000 0.532 35 V N 1.346 121.449 119.914 0.315 0.000 2.487 35 V HA 0.291 4.413 4.120 0.003 0.000 0.298 35 V C -0.430 175.751 176.094 0.145 0.000 1.028 35 V CA -0.801 61.625 62.300 0.211 0.000 0.860 35 V CB 1.916 33.833 31.823 0.156 0.000 0.991 35 V HN 0.547 nan 8.190 nan 0.000 0.427 36 E N 4.334 124.595 120.200 0.101 0.000 2.222 36 E HA 0.644 4.996 4.350 0.003 0.000 0.267 36 E C -1.122 175.496 176.600 0.031 0.000 0.884 36 E CA -0.845 55.591 56.400 0.059 0.000 0.764 36 E CB 2.030 31.754 29.700 0.041 0.000 1.169 36 E HN 0.634 nan 8.360 nan 0.000 0.413 37 K N 3.806 124.217 120.400 0.018 0.000 2.507 37 K HA 0.190 4.512 4.320 0.003 0.000 0.251 37 K C -1.279 175.326 176.600 0.007 0.000 0.943 37 K CA -0.547 55.745 56.287 0.009 0.000 0.794 37 K CB 1.004 33.504 32.500 0.001 0.000 1.188 37 K HN 0.574 nan 8.250 nan 0.000 0.428 38 D N 3.620 124.023 120.400 0.005 0.000 2.810 38 D HA -0.235 4.407 4.640 0.003 0.000 0.224 38 D C 0.131 176.432 176.300 0.001 0.000 1.222 38 D CA 1.645 55.647 54.000 0.003 0.000 0.698 38 D CB -0.846 39.956 40.800 0.004 0.000 0.961 38 D HN 0.956 nan 8.370 nan 0.000 0.403 39 N N -1.297 117.403 118.700 -0.001 0.000 2.955 39 N HA -0.271 4.471 4.740 0.003 0.000 0.230 39 N C -0.063 175.445 175.510 -0.003 0.000 0.891 39 N CA 1.957 55.004 53.050 -0.006 0.000 1.002 39 N CB -0.468 38.014 38.487 -0.008 0.000 1.063 39 N HN 0.659 nan 8.380 nan 0.000 0.601 40 K N 1.173 121.576 120.400 0.005 0.000 2.234 40 K HA 0.311 4.633 4.320 0.003 0.000 0.282 40 K C -0.491 176.125 176.600 0.025 0.000 1.039 40 K CA -0.432 55.863 56.287 0.014 0.000 0.928 40 K CB 0.706 33.215 32.500 0.015 0.000 1.039 40 K HN 0.173 nan 8.250 nan 0.000 0.470 41 K N 3.625 124.048 120.400 0.038 0.000 2.345 41 K HA 0.378 4.700 4.320 0.003 0.000 0.255 41 K C -1.317 175.363 176.600 0.133 0.000 0.934 41 K CA -0.880 55.453 56.287 0.077 0.000 0.801 41 K CB 1.647 34.165 32.500 0.030 0.000 1.137 41 K HN 0.447 nan 8.250 nan 0.000 0.424 42 V N 0.554 120.577 119.914 0.182 0.000 3.040 42 V HA 0.542 4.663 4.120 0.003 0.000 0.312 42 V C -0.717 175.514 176.094 0.228 0.000 1.115 42 V CA -1.190 61.218 62.300 0.180 0.000 0.998 42 V CB 1.744 33.623 31.823 0.094 0.000 1.042 42 V HN 0.866 nan 8.190 nan 0.000 0.433 43 N N 2.081 120.864 118.700 0.138 0.000 2.440 43 N HA 0.232 4.974 4.740 0.003 0.000 0.265 43 N C 1.023 176.546 175.510 0.021 0.000 1.239 43 N CA 0.705 53.743 53.050 -0.020 0.000 0.909 43 N CB 1.656 40.117 38.487 -0.043 0.000 1.066 43 N HN 1.070 nan 8.380 nan 0.000 0.474 44 A N 4.467 127.293 122.820 0.011 0.000 2.119 44 A HA -0.052 4.270 4.320 0.003 0.000 0.217 44 A C 1.575 179.226 177.584 0.113 0.000 1.153 44 A CA 0.991 53.127 52.037 0.166 0.000 0.692 44 A CB -0.085 19.035 19.000 0.200 0.000 0.799 44 A HN 0.780 nan 8.150 nan 0.000 0.458 45 K N 0.002 120.404 120.400 0.003 0.000 2.444 45 K HA 0.096 4.418 4.320 0.003 0.000 0.193 45 K C 0.307 176.916 176.600 0.015 0.000 1.024 45 K CA 0.300 56.586 56.287 -0.001 0.000 1.077 45 K CB 0.231 32.702 32.500 -0.047 0.000 0.833 45 K HN 0.273 nan 8.250 nan 0.000 0.517 46 S N 0.990 116.708 115.700 0.030 0.000 2.498 46 S HA 0.185 4.657 4.470 0.003 0.000 0.324 46 S C 0.778 175.399 174.600 0.034 0.000 1.071 46 S CA -0.695 57.521 58.200 0.026 0.000 1.113 46 S CB 0.686 63.898 63.200 0.020 0.000 0.976 46 S HN 0.185 nan 8.310 nan 0.000 0.462 47 I N 6.242 126.828 120.570 0.026 0.000 2.226 47 I HA -0.097 4.075 4.170 0.003 0.000 0.245 47 I C 2.114 178.231 176.117 0.001 0.000 1.100 47 I CA 1.819 63.128 61.300 0.016 0.000 1.374 47 I CB -0.295 37.712 38.000 0.013 0.000 1.057 47 I HN 0.912 nan 8.210 nan 0.000 0.413 48 M N -0.299 119.305 119.600 0.006 0.000 2.159 48 M HA -0.088 4.394 4.480 0.003 0.000 0.263 48 M C 2.084 178.386 176.300 0.003 0.000 1.063 48 M CA 2.147 57.450 55.300 0.005 0.000 1.110 48 M CB -0.663 31.943 32.600 0.010 0.000 1.374 48 M HN 0.282 nan 8.290 nan 0.000 0.411 49 G N 0.847 109.653 108.800 0.011 0.000 2.404 49 G HA2 -0.145 3.817 3.960 0.003 0.000 0.215 49 G HA3 -0.145 3.817 3.960 0.003 0.000 0.215 49 G C 1.361 176.256 174.900 -0.007 0.000 1.174 49 G CA 0.744 45.854 45.100 0.016 0.000 0.780 49 G HN 0.423 nan 8.290 nan 0.000 0.537 50 I N 1.216 121.773 120.570 -0.022 0.000 2.194 50 I HA -0.207 3.965 4.170 0.003 0.000 0.246 50 I C 3.171 179.207 176.117 -0.135 0.000 1.093 50 I CA 1.181 62.426 61.300 -0.092 0.000 1.355 50 I CB -1.326 36.611 38.000 -0.104 0.000 1.046 50 I HN 0.149 nan 8.210 nan 0.000 0.413 51 M N 0.393 119.935 119.600 -0.096 0.000 2.086 51 M HA -0.134 4.348 4.480 0.003 0.000 0.261 51 M C 2.906 179.183 176.300 -0.038 0.000 1.067 51 M CA 1.877 57.128 55.300 -0.082 0.000 1.116 51 M CB -2.114 30.471 32.600 -0.024 0.000 1.348 51 M HN 0.654 nan 8.290 nan 0.000 0.407 52 S N -0.153 115.536 115.700 -0.018 0.000 2.387 52 S HA -0.162 4.310 4.470 0.003 0.000 0.230 52 S C 1.919 176.516 174.600 -0.005 0.000 1.035 52 S CA 1.917 60.117 58.200 -0.000 0.000 1.014 52 S CB -0.652 62.553 63.200 0.007 0.000 0.836 52 S HN 0.416 nan 8.310 nan 0.000 0.466 53 L N 1.205 122.412 121.223 -0.027 0.000 2.131 53 L HA 0.163 4.505 4.340 0.003 0.000 0.210 53 L C 1.590 178.447 176.870 -0.022 0.000 1.092 53 L CA 1.415 56.238 54.840 -0.028 0.000 0.759 53 L CB -1.180 40.848 42.059 -0.052 0.000 0.903 53 L HN 0.681 nan 8.230 nan 0.000 0.435 54 G N 0.008 108.793 108.800 -0.026 0.000 2.351 54 G HA2 -0.207 3.755 3.960 0.003 0.000 0.297 54 G HA3 -0.207 3.755 3.960 0.003 0.000 0.297 54 G C -0.015 174.913 174.900 0.046 0.000 1.054 54 G CA 0.287 45.417 45.100 0.050 0.000 1.123 54 G HN 0.250 nan 8.290 nan 0.000 0.512 55 V N 1.355 121.249 119.914 -0.033 0.000 2.385 55 V HA 0.641 4.763 4.120 0.003 0.000 0.269 55 V C 0.876 177.021 176.094 0.086 0.000 1.043 55 V CA 0.213 62.502 62.300 -0.020 0.000 0.906 55 V CB 1.090 32.844 31.823 -0.116 0.000 0.995 55 V HN 1.002 nan 8.190 nan 0.000 0.467 56 S N 3.470 119.226 115.700 0.094 0.000 2.726 56 S HA 0.561 5.033 4.470 0.003 0.000 0.308 56 S C -0.344 174.294 174.600 0.063 0.000 1.115 56 S CA -0.847 57.415 58.200 0.103 0.000 0.965 56 S CB 1.380 64.619 63.200 0.065 0.000 1.145 56 S HN 0.710 nan 8.310 nan 0.000 0.532 57 Q N -0.328 119.505 119.800 0.055 0.000 2.304 57 Q HA 0.358 4.700 4.340 0.003 0.000 0.301 57 Q C 1.289 177.312 176.000 0.038 0.000 1.063 57 Q CA 1.389 57.222 55.803 0.050 0.000 0.947 57 Q CB -0.317 28.445 28.738 0.040 0.000 1.201 57 Q HN 1.444 nan 8.270 nan 0.000 0.389 58 G N 3.106 111.929 108.800 0.038 0.000 2.268 58 G HA2 -0.265 3.697 3.960 0.003 0.000 0.240 58 G HA3 -0.265 3.697 3.960 0.003 0.000 0.240 58 G C -0.158 174.757 174.900 0.025 0.000 1.010 58 G CA 0.068 45.185 45.100 0.029 0.000 0.618 58 G HN 0.683 nan 8.290 nan 0.000 0.516 59 N N 0.514 119.231 118.700 0.027 0.000 2.458 59 N HA 0.394 5.136 4.740 0.003 0.000 0.258 59 N C 0.162 175.684 175.510 0.020 0.000 1.219 59 N CA 0.251 53.313 53.050 0.021 0.000 0.902 59 N CB 1.435 39.933 38.487 0.018 0.000 1.076 59 N HN 0.243 nan 8.380 nan 0.000 0.455 60 V N 2.890 122.814 119.914 0.017 0.000 2.370 60 V HA 0.357 4.479 4.120 0.003 0.000 0.279 60 V C 0.340 176.444 176.094 0.017 0.000 1.029 60 V CA -0.706 61.605 62.300 0.018 0.000 0.870 60 V CB 1.179 33.011 31.823 0.015 0.000 0.984 60 V HN 0.459 nan 8.190 nan 0.000 0.451 61 V N 2.380 122.308 119.914 0.022 0.000 2.919 61 V HA 0.697 4.819 4.120 0.003 0.000 0.316 61 V C -0.438 175.680 176.094 0.040 0.000 1.077 61 V CA -1.133 61.182 62.300 0.026 0.000 0.977 61 V CB 1.905 33.739 31.823 0.018 0.000 1.039 61 V HN 0.799 nan 8.190 nan 0.000 0.441 62 K N 2.568 122.996 120.400 0.047 0.000 2.265 62 K HA 0.646 4.967 4.320 0.003 0.000 0.267 62 K C -1.346 175.311 176.600 0.094 0.000 0.994 62 K CA -0.687 55.633 56.287 0.056 0.000 0.860 62 K CB 1.291 33.813 32.500 0.037 0.000 1.099 62 K HN 0.829 nan 8.250 nan 0.000 0.448 63 L N 3.543 124.828 121.223 0.104 0.000 2.295 63 L HA 0.394 4.736 4.340 0.003 0.000 0.285 63 L C -0.084 176.865 176.870 0.131 0.000 1.035 63 L CA -0.643 54.283 54.840 0.143 0.000 0.806 63 L CB 1.632 43.770 42.059 0.132 0.000 1.214 63 L HN 0.743 nan 8.230 nan 0.000 0.426 64 S N 1.966 117.789 115.700 0.205 0.000 2.570 64 S HA 0.958 5.430 4.470 0.003 0.000 0.286 64 S C -0.837 173.958 174.600 0.325 0.000 1.099 64 S CA -0.682 57.656 58.200 0.230 0.000 0.913 64 S CB 2.565 65.889 63.200 0.206 0.000 1.085 64 S HN 0.804 nan 8.310 nan 0.000 0.480 65 A N 0.443 123.417 122.820 0.255 0.000 2.520 65 A HA 0.800 5.122 4.320 0.003 0.000 0.298 65 A C -1.109 176.604 177.584 0.215 0.000 1.051 65 A CA -0.589 51.556 52.037 0.181 0.000 0.690 65 A CB 1.839 20.837 19.000 -0.004 0.000 1.281 65 A HN 0.984 nan 8.150 nan 0.000 0.402 66 E N 0.451 120.780 120.200 0.215 0.000 2.260 66 E HA 0.688 5.040 4.350 0.003 0.000 0.266 66 E C -0.177 176.472 176.600 0.082 0.000 0.887 66 E CA 0.100 56.607 56.400 0.178 0.000 0.777 66 E CB 1.369 31.245 29.700 0.294 0.000 1.205 66 E HN 2.588 nan 8.360 nan 0.000 0.414 67 G N 2.500 111.332 108.800 0.052 0.000 2.324 67 G HA2 0.133 4.095 3.960 0.003 0.000 0.293 67 G HA3 0.133 4.095 3.960 0.003 0.000 0.293 67 G C -0.148 174.769 174.900 0.028 0.000 1.297 67 G CA 0.170 45.290 45.100 0.033 0.000 0.853 67 G HN 0.591 nan 8.290 nan 0.000 0.535 68 D N -0.993 119.424 120.400 0.029 0.000 2.348 68 D HA 0.037 4.679 4.640 0.003 0.000 0.216 68 D C 0.889 177.209 176.300 0.034 0.000 0.970 68 D CA 1.669 55.686 54.000 0.029 0.000 0.889 68 D CB 0.083 40.900 40.800 0.027 0.000 0.912 68 D HN 0.441 nan 8.370 nan 0.000 0.524 69 D N -0.440 119.985 120.400 0.041 0.000 2.599 69 D HA -0.031 4.610 4.640 0.003 0.000 0.249 69 D C 1.221 177.497 176.300 -0.040 0.000 1.313 69 D CA -0.241 53.788 54.000 0.049 0.000 0.815 69 D CB -0.665 40.239 40.800 0.174 0.000 1.077 69 D HN 0.443 nan 8.370 nan 0.000 0.492 70 E N 1.325 121.502 120.200 -0.040 0.000 2.118 70 E HA -0.274 4.078 4.350 0.003 0.000 0.195 70 E C 1.069 177.597 176.600 -0.120 0.000 0.992 70 E CA 1.085 57.441 56.400 -0.073 0.000 0.804 70 E CB -0.295 29.399 29.700 -0.010 0.000 0.741 70 E HN 0.376 nan 8.360 nan 0.000 0.458 71 E N 1.026 121.172 120.200 -0.089 0.000 2.047 71 E HA -0.149 4.203 4.350 0.003 0.000 0.191 71 E C 2.027 178.537 176.600 -0.150 0.000 0.987 71 E CA 1.301 57.647 56.400 -0.090 0.000 0.799 71 E CB 0.001 29.672 29.700 -0.048 0.000 0.752 71 E HN 0.382 nan 8.360 nan 0.000 0.449 72 E N 0.476 120.572 120.200 -0.174 0.000 2.216 72 E HA -0.051 4.301 4.350 0.003 0.000 0.192 72 E C 1.943 178.167 176.600 -0.625 0.000 0.988 72 E CA 0.571 56.841 56.400 -0.218 0.000 0.834 72 E CB 0.049 29.730 29.700 -0.032 0.000 0.772 72 E HN 0.216 nan 8.360 nan 0.000 0.479 73 A N 1.442 123.669 122.820 -0.988 0.000 1.877 73 A HA -0.187 4.135 4.320 0.003 0.000 0.216 73 A C 2.090 179.232 177.584 -0.736 0.000 1.186 73 A CA 1.060 52.139 52.037 -1.596 0.000 0.620 73 A CB -0.410 18.014 19.000 -0.959 0.000 0.822 73 A HN 0.121 nan 8.150 nan 0.000 0.443 74 I N 0.163 120.493 120.570 -0.401 0.000 2.179 74 I HA -0.230 3.942 4.170 0.003 0.000 0.242 74 I C 2.424 178.429 176.117 -0.188 0.000 1.088 74 I CA 2.157 63.325 61.300 -0.219 0.000 1.357 74 I CB -1.178 36.752 38.000 -0.116 0.000 1.051 74 I HN 0.497 nan 8.210 nan 0.000 0.409 75 K N 1.786 122.075 120.400 -0.185 0.000 2.063 75 K HA -0.159 4.163 4.320 0.003 0.000 0.208 75 K C 2.138 178.668 176.600 -0.116 0.000 1.048 75 K CA 1.868 58.081 56.287 -0.123 0.000 0.928 75 K CB -0.230 32.211 32.500 -0.098 0.000 0.713 75 K HN 0.218 nan 8.250 nan 0.000 0.442 76 A N 0.822 123.545 122.820 -0.161 0.000 1.933 76 A HA -0.084 4.238 4.320 0.003 0.000 0.218 76 A C 2.156 179.686 177.584 -0.090 0.000 1.175 76 A CA 1.534 53.535 52.037 -0.060 0.000 0.628 76 A CB -0.584 18.470 19.000 0.091 0.000 0.814 76 A HN 0.354 nan 8.150 nan 0.000 0.444 77 L N -0.887 120.241 121.223 -0.158 0.000 2.072 77 L HA -0.106 4.236 4.340 0.003 0.000 0.205 77 L C 2.512 179.331 176.870 -0.085 0.000 1.079 77 L CA 0.717 55.459 54.840 -0.163 0.000 0.752 77 L CB -0.483 41.441 42.059 -0.224 0.000 0.906 77 L HN 0.226 nan 8.230 nan 0.000 0.436 78 V N 0.019 119.890 119.914 -0.072 0.000 2.287 78 V HA -0.314 3.808 4.120 0.003 0.000 0.248 78 V C 2.110 178.157 176.094 -0.078 0.000 1.053 78 V CA 2.025 64.293 62.300 -0.052 0.000 1.027 78 V CB -0.507 31.290 31.823 -0.045 0.000 0.646 78 V HN 0.434 nan 8.190 nan 0.000 0.447 79 D N -0.293 120.060 120.400 -0.079 0.000 2.149 79 D HA -0.158 4.484 4.640 0.003 0.000 0.198 79 D C 1.905 178.130 176.300 -0.125 0.000 0.990 79 D CA 1.102 55.055 54.000 -0.078 0.000 0.839 79 D CB -0.330 40.440 40.800 -0.050 0.000 0.948 79 D HN 0.335 nan 8.370 nan 0.000 0.460 80 L N -0.615 120.510 121.223 -0.164 0.000 2.056 80 L HA 0.087 4.429 4.340 0.003 0.000 0.207 80 L C 0.683 177.195 176.870 -0.596 0.000 1.078 80 L CA 1.494 56.159 54.840 -0.291 0.000 0.749 80 L CB 0.197 42.122 42.059 -0.225 0.000 0.901 80 L HN -0.015 nan 8.230 nan 0.000 0.433 81 I N -4.409 115.875 120.570 -0.477 0.000 0.000 81 I HA 0.088 4.260 4.170 0.003 0.000 0.000 81 I C 0.131 nan 176.117 nan 0.000 0.000 81 I CA -0.103 60.919 61.300 -0.463 0.000 0.000 81 I CB 1.654 39.568 38.000 -0.142 0.000 0.000 81 I HN -0.359 nan 8.210 nan 0.000 0.000 82 E N -0.976 119.130 120.200 -0.156 0.000 0.000 82 E HA -0.059 4.293 4.350 0.003 0.000 0.000 82 E C 0.724 177.279 176.600 -0.075 0.000 0.000 82 E CA 0.585 56.934 56.400 -0.084 0.000 0.000 82 E CB 0.633 30.299 29.700 -0.057 0.000 0.000 82 E HN 0.792 nan 8.360 nan 0.000 0.000 83 S N 1.007 116.641 115.700 -0.109 0.000 2.631 83 S HA 0.146 4.618 4.470 0.003 0.000 0.217 83 S C 0.811 175.390 174.600 -0.035 0.000 0.958 83 S CA 0.471 58.634 58.200 -0.062 0.000 0.920 83 S CB -0.677 62.487 63.200 -0.059 0.000 0.776 83 S HN 0.379 nan 8.310 nan 0.000 0.517 84 K N 0.789 121.153 120.400 -0.060 0.000 3.077 84 K HA -0.203 4.119 4.320 0.003 0.000 0.264 84 K C -0.460 176.282 176.600 0.236 0.000 1.008 84 K CA 0.693 57.032 56.287 0.087 0.000 0.740 84 K CB -2.402 30.172 32.500 0.123 0.000 1.273 84 K HN 0.496 nan 8.250 nan 0.000 0.477 85 F N 0.000 119.982 119.950 0.053 0.000 2.286 85 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 85 F CA 0.000 58.034 58.000 0.056 0.000 1.383 85 F CB 0.000 39.039 39.000 0.066 0.000 1.145 85 F HN 0.000 nan 8.300 nan 0.000 0.574