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 1l5e_1_A DATA FIRST_RESID 1 DATA SEQUENCE LGKFSQTcYN SAIQGSVLTS TcERTNGGYN TSSIDLNSVI ENVDGSLKWQ DATA SEQUENCE PSNFIETcRN TQLAGSSELA AEcKTRAQQF VSTKINLDDH IANIDGTLKY DATA SEQUENCE E 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.840 176.870 -0.051 0.000 1.165 1 L CA 0.000 54.801 54.840 -0.064 0.000 0.813 1 L CB 0.000 41.992 42.059 -0.112 0.000 0.961 2 G N -0.070 108.708 108.800 -0.036 0.000 2.561 2 G HA2 -0.262 nan 3.960 nan 0.000 0.289 2 G HA3 -0.262 nan 3.960 nan 0.000 0.289 2 G C -0.514 174.429 174.900 0.071 0.000 1.169 2 G CA -0.107 45.009 45.100 0.028 0.000 0.980 2 G HN 0.350 8.611 8.290 -0.047 0.000 0.550 3 K N -1.210 119.235 120.400 0.075 0.000 3.281 3 K HA -0.301 nan 4.320 nan 0.000 0.295 3 K C 1.001 177.589 176.600 -0.020 0.000 1.233 3 K CA 0.333 56.620 56.287 0.002 0.000 0.866 3 K CB -1.008 31.487 32.500 -0.008 0.000 1.265 3 K HN 0.455 8.760 8.250 0.092 0.000 0.482 4 F N -0.586 119.375 119.950 0.018 0.000 2.154 4 F HA -0.315 nan 4.527 nan 0.000 0.301 4 F C 0.986 176.810 175.800 0.039 0.000 1.087 4 F CA 1.814 59.830 58.000 0.026 0.000 1.274 4 F CB -1.509 37.507 39.000 0.026 0.000 1.009 4 F HN -0.305 8.245 8.300 0.416 0.000 0.485 5 S N -0.001 114.905 115.700 -1.322 0.000 2.419 5 S HA -0.327 nan 4.470 nan 0.000 0.235 5 S C 2.817 177.238 174.600 -0.298 0.000 1.019 5 S CA 2.496 60.161 58.200 -0.892 0.000 0.982 5 S CB -1.209 61.511 63.200 -0.798 0.000 0.789 5 S HN 0.015 7.141 8.310 -1.973 0.000 0.490 6 Q N 1.550 121.231 119.800 -0.197 0.000 2.224 6 Q HA -0.069 nan 4.340 nan 0.000 0.203 6 Q C 1.705 177.701 176.000 -0.007 0.000 0.970 6 Q CA 2.027 57.784 55.803 -0.076 0.000 0.865 6 Q CB 0.208 28.914 28.738 -0.054 0.000 0.922 6 Q HN -0.131 7.967 8.270 -0.213 0.045 0.445 7 T N -7.601 106.968 114.554 0.024 0.000 3.339 7 T HA 0.325 nan 4.350 nan 0.000 0.292 7 T C -1.681 173.122 174.700 0.172 0.000 1.012 7 T CA -0.866 61.289 62.100 0.091 0.000 0.937 7 T CB -0.140 68.770 68.868 0.070 0.000 1.164 7 T HN -0.150 8.050 8.240 0.002 0.041 0.509 8 c N 0.965 119.669 118.600 0.174 0.000 3.044 8 c HA 0.887 nan 4.570 nan 0.000 0.315 8 c C -1.588 172.658 174.090 0.260 0.000 1.320 8 c CA -0.951 55.516 56.329 0.229 0.000 1.582 8 c CB 3.973 46.639 42.510 0.260 0.000 2.039 8 c HN -0.704 7.587 8.230 0.101 0.000 0.466 9 Y N -1.353 119.008 120.300 0.102 0.000 2.670 9 Y HA 0.177 nan 4.550 nan 0.000 0.334 9 Y C -2.448 173.480 175.900 0.047 0.000 1.185 9 Y CA -1.064 57.067 58.100 0.051 0.000 1.053 9 Y CB 1.484 39.949 38.460 0.007 0.000 1.298 9 Y HN 0.934 9.147 8.280 -0.110 0.000 0.459 10 N N -2.719 116.067 118.700 0.144 0.000 2.735 10 N HA -0.346 nan 4.740 nan 0.000 0.248 10 N C -1.382 174.119 175.510 -0.014 0.000 1.083 10 N CA 0.769 53.837 53.050 0.029 0.000 0.703 10 N CB -1.542 36.885 38.487 -0.101 0.000 1.005 10 N HN 0.345 8.906 8.380 0.302 0.000 0.550 11 S N -2.488 113.246 115.700 0.056 0.000 2.580 11 S HA 0.311 nan 4.470 nan 0.000 0.274 11 S C -1.154 173.482 174.600 0.060 0.000 1.329 11 S CA 0.120 58.371 58.200 0.085 0.000 1.036 11 S CB 1.524 64.852 63.200 0.214 0.000 0.919 11 S HN -0.461 7.906 8.310 0.095 0.000 0.515 12 A N 3.485 126.327 122.820 0.037 0.000 2.604 12 A HA 0.424 nan 4.320 nan 0.000 0.295 12 A C -2.850 174.739 177.584 0.008 0.000 1.067 12 A CA -0.101 51.950 52.037 0.023 0.000 0.683 12 A CB 2.518 21.523 19.000 0.008 0.000 1.281 12 A HN 0.744 8.906 8.150 0.020 0.000 0.407 13 I N -0.254 120.321 120.570 0.007 0.000 2.465 13 I HA 0.546 nan 4.170 nan 0.000 0.291 13 I C -1.424 174.687 176.117 -0.009 0.000 1.014 13 I CA -0.822 60.475 61.300 -0.006 0.000 1.093 13 I CB 2.787 40.786 38.000 -0.001 0.000 1.267 13 I HN 0.164 8.381 8.210 0.012 0.000 0.431 14 Q N 8.747 128.537 119.800 -0.016 0.000 2.303 14 Q HA 0.395 nan 4.340 nan 0.000 0.267 14 Q C -0.219 175.769 176.000 -0.019 0.000 1.011 14 Q CA -1.535 54.259 55.803 -0.015 0.000 0.740 14 Q CB 1.637 30.366 28.738 -0.015 0.000 1.250 14 Q HN 0.322 8.579 8.270 -0.022 0.000 0.458 15 G N 6.272 115.061 108.800 -0.018 0.000 2.574 15 G HA2 -0.352 nan 3.960 nan 0.000 0.301 15 G HA3 -0.352 nan 3.960 nan 0.000 0.301 15 G C -0.263 174.621 174.900 -0.028 0.000 1.166 15 G CA 1.104 46.192 45.100 -0.021 0.000 0.971 15 G HN 0.228 8.510 8.290 -0.015 0.000 0.542 16 S N 3.046 118.727 115.700 -0.031 0.000 2.539 16 S HA 0.189 nan 4.470 nan 0.000 0.221 16 S C -0.320 174.255 174.600 -0.042 0.000 0.987 16 S CA -0.082 58.094 58.200 -0.040 0.000 0.929 16 S CB 0.845 64.020 63.200 -0.041 0.000 0.832 16 S HN 0.319 8.612 8.310 -0.029 0.000 0.492 17 V N 3.527 123.418 119.914 -0.038 0.000 2.407 17 V HA 0.689 nan 4.120 nan 0.000 0.278 17 V C -1.730 174.335 176.094 -0.049 0.000 1.037 17 V CA -0.554 61.720 62.300 -0.044 0.000 0.900 17 V CB 0.540 32.340 31.823 -0.039 0.000 0.983 17 V HN -0.166 7.963 8.190 -0.033 0.041 0.459 18 L N 9.327 130.509 121.223 -0.068 0.000 2.295 18 L HA 0.739 nan 4.340 nan 0.000 0.285 18 L C -1.770 175.043 176.870 -0.095 0.000 1.035 18 L CA -1.060 53.728 54.840 -0.086 0.000 0.806 18 L CB 2.828 44.799 42.059 -0.146 0.000 1.214 18 L HN 0.530 8.715 8.230 -0.075 0.000 0.426 19 T N 9.197 123.708 114.554 -0.070 0.000 2.876 19 T HA 0.607 nan 4.350 nan 0.000 0.289 19 T C -2.382 172.284 174.700 -0.057 0.000 1.014 19 T CA -0.834 61.226 62.100 -0.066 0.000 0.986 19 T CB 2.816 71.655 68.868 -0.049 0.000 1.021 19 T HN 0.648 8.859 8.240 -0.048 0.000 0.458 20 S N 3.559 119.220 115.700 -0.065 0.000 2.565 20 S HA 0.641 nan 4.470 nan 0.000 0.269 20 S C -2.085 172.456 174.600 -0.099 0.000 1.153 20 S CA -0.111 58.059 58.200 -0.050 0.000 0.835 20 S CB 3.242 66.477 63.200 0.057 0.000 1.122 20 S HN 0.286 8.553 8.310 -0.071 0.000 0.462 21 T N 5.959 120.379 114.554 -0.223 0.000 2.756 21 T HA 0.646 nan 4.350 nan 0.000 0.290 21 T C -1.099 173.532 174.700 -0.114 0.000 0.985 21 T CA -0.357 61.570 62.100 -0.288 0.000 0.955 21 T CB 0.452 68.889 68.868 -0.718 0.000 0.930 21 T HN -0.070 7.998 8.240 -0.288 0.000 0.451 22 c N 6.873 125.524 118.600 0.085 0.000 2.529 22 c HA 0.718 nan 4.570 nan 0.000 0.329 22 c C -0.811 173.412 174.090 0.222 0.000 1.194 22 c CA -1.797 54.645 56.329 0.189 0.000 1.779 22 c CB 3.023 45.610 42.510 0.129 0.000 2.322 22 c HN 1.195 9.366 8.230 0.076 0.105 0.500 23 E N 2.004 122.297 120.200 0.155 0.000 2.360 23 E HA 0.034 nan 4.350 nan 0.000 0.269 23 E C -0.632 175.913 176.600 -0.092 0.000 1.022 23 E CA 0.735 57.066 56.400 -0.115 0.000 0.887 23 E CB 0.878 30.518 29.700 -0.101 0.000 0.990 23 E HN 0.319 8.796 8.360 0.195 0.000 0.426 24 R N 4.668 125.073 120.500 -0.158 0.000 2.549 24 R HA 0.245 nan 4.340 nan 0.000 0.267 24 R C 1.627 177.876 176.300 -0.086 0.000 1.045 24 R CA -0.718 55.331 56.100 -0.085 0.000 1.115 24 R CB 1.291 31.548 30.300 -0.072 0.000 1.121 24 R HN 0.357 8.465 8.270 -0.269 0.000 0.543 25 T N 2.600 117.123 114.554 -0.051 0.000 2.652 25 T HA -0.201 nan 4.350 nan 0.000 0.267 25 T C 1.386 176.056 174.700 -0.050 0.000 1.039 25 T CA 2.665 64.739 62.100 -0.043 0.000 1.153 25 T CB -0.315 68.538 68.868 -0.026 0.000 0.863 25 T HN 0.315 8.533 8.240 -0.038 0.000 0.428 26 N N 1.213 119.885 118.700 -0.046 0.000 2.567 26 N HA -0.066 nan 4.740 nan 0.000 0.195 26 N C -0.902 174.572 175.510 -0.059 0.000 1.242 26 N CA -0.093 52.932 53.050 -0.042 0.000 0.884 26 N CB 0.157 38.627 38.487 -0.029 0.000 1.007 26 N HN 0.086 8.441 8.380 -0.041 0.000 0.450 27 G N -1.803 106.939 108.800 -0.096 0.000 2.707 27 G HA2 -0.280 nan 3.960 nan 0.000 0.686 27 G HA3 -0.280 nan 3.960 nan 0.000 0.686 27 G C -1.361 173.430 174.900 -0.181 0.000 1.315 27 G CA -0.666 44.349 45.100 -0.142 0.000 0.832 27 G HN -0.602 7.432 8.290 -0.100 0.197 0.573 28 G N -2.759 105.875 108.800 -0.278 0.000 2.757 28 G HA2 -0.247 nan 3.960 nan 0.000 0.638 28 G HA3 -0.247 nan 3.960 nan 0.000 0.638 28 G C -2.630 172.002 174.900 -0.447 0.000 1.344 28 G CA -0.443 44.539 45.100 -0.198 0.000 0.855 28 G HN -0.205 7.931 8.290 -0.258 0.000 0.537 29 Y N -1.658 118.676 120.300 0.058 0.000 2.634 29 Y HA 0.695 nan 4.550 nan 0.000 0.340 29 Y C -0.804 175.112 175.900 0.026 0.000 1.058 29 Y CA -1.554 56.581 58.100 0.058 0.000 1.081 29 Y CB 3.170 41.692 38.460 0.103 0.000 1.295 29 Y HN -0.167 8.257 8.280 0.240 0.000 0.487 30 N N -1.810 116.998 118.700 0.180 0.000 2.324 30 N HA 0.335 nan 4.740 nan 0.000 0.285 30 N C -2.276 173.261 175.510 0.044 0.000 1.076 30 N CA -0.174 52.926 53.050 0.083 0.000 0.864 30 N CB 2.989 41.503 38.487 0.045 0.000 1.632 30 N HN 0.200 8.709 8.380 0.214 0.000 0.478 31 T N 5.137 119.696 114.554 0.008 0.000 2.795 31 T HA 0.541 nan 4.350 nan 0.000 0.282 31 T C -1.185 173.499 174.700 -0.026 0.000 0.980 31 T CA -0.289 61.792 62.100 -0.031 0.000 1.012 31 T CB 0.612 69.451 68.868 -0.048 0.000 0.936 31 T HN -0.015 8.233 8.240 0.014 0.000 0.457 32 S N 5.191 120.869 115.700 -0.038 0.000 2.638 32 S HA 0.451 nan 4.470 nan 0.000 0.274 32 S C -2.134 172.431 174.600 -0.057 0.000 1.157 32 S CA -0.717 57.459 58.200 -0.040 0.000 0.826 32 S CB 2.485 65.664 63.200 -0.035 0.000 1.139 32 S HN 0.288 8.568 8.310 -0.049 0.000 0.474 33 S N -0.216 115.450 115.700 -0.058 0.000 2.599 33 S HA 0.847 nan 4.470 nan 0.000 0.287 33 S C -1.672 172.884 174.600 -0.073 0.000 1.105 33 S CA -0.694 57.465 58.200 -0.068 0.000 0.899 33 S CB 2.669 65.837 63.200 -0.053 0.000 1.100 33 S HN 0.221 8.501 8.310 -0.049 0.000 0.482 34 I N 1.768 122.289 120.570 -0.083 0.000 2.610 34 I HA 0.293 nan 4.170 nan 0.000 0.289 34 I C -2.647 173.432 176.117 -0.064 0.000 1.163 34 I CA -0.185 61.070 61.300 -0.076 0.000 1.044 34 I CB 3.368 41.312 38.000 -0.094 0.000 1.251 34 I HN 0.502 8.661 8.210 -0.085 0.000 0.424 35 D N 8.638 129.007 120.400 -0.052 0.000 2.339 35 D HA 0.186 nan 4.640 nan 0.000 0.241 35 D C 0.492 176.771 176.300 -0.036 0.000 1.183 35 D CA -0.286 53.687 54.000 -0.045 0.000 0.859 35 D CB -0.079 40.694 40.800 -0.044 0.000 1.067 35 D HN 0.145 8.484 8.370 -0.052 0.000 0.484 36 L N 5.104 126.306 121.223 -0.035 0.000 2.313 36 L HA -0.203 nan 4.340 nan 0.000 0.214 36 L C 2.105 178.956 176.870 -0.031 0.000 1.119 36 L CA 1.629 56.456 54.840 -0.022 0.000 0.809 36 L CB -0.047 41.987 42.059 -0.042 0.000 0.933 36 L HN 0.868 9.072 8.230 -0.043 0.000 0.449 37 N N 1.433 120.107 118.700 -0.043 0.000 2.111 37 N HA -0.386 nan 4.740 nan 0.000 0.197 37 N C 1.155 176.637 175.510 -0.046 0.000 1.011 37 N CA 2.974 55.993 53.050 -0.051 0.000 0.880 37 N CB -0.418 38.039 38.487 -0.049 0.000 1.031 37 N HN -0.014 8.543 8.380 -0.043 -0.203 0.444 38 S N -4.771 110.912 115.700 -0.029 0.000 2.561 38 S HA -0.018 nan 4.470 nan 0.000 0.225 38 S C 0.682 175.297 174.600 0.025 0.000 0.977 38 S CA 1.292 59.486 58.200 -0.009 0.000 0.926 38 S CB 0.185 63.370 63.200 -0.024 0.000 0.769 38 S HN 0.166 8.455 8.310 -0.031 0.001 0.533 39 V N -1.726 118.213 119.914 0.042 0.000 2.627 39 V HA 0.139 nan 4.120 nan 0.000 0.239 39 V C -0.577 175.573 176.094 0.093 0.000 1.077 39 V CA 1.631 64.005 62.300 0.124 0.000 1.103 39 V CB 0.931 32.906 31.823 0.253 0.000 0.802 39 V HN -0.068 7.912 8.190 0.015 0.218 0.482 40 I N -0.853 119.701 120.570 -0.027 0.000 2.359 40 I HA 0.159 nan 4.170 nan 0.000 0.294 40 I C -0.970 175.084 176.117 -0.104 0.000 0.987 40 I CA -0.171 61.038 61.300 -0.151 0.000 1.225 40 I CB 1.552 39.365 38.000 -0.311 0.000 1.366 40 I HN -0.232 7.954 8.210 -0.039 0.000 0.466 41 E N 6.375 126.516 120.200 -0.098 0.000 2.336 41 E HA 0.340 nan 4.350 nan 0.000 0.267 41 E C -2.002 174.551 176.600 -0.077 0.000 0.906 41 E CA -2.596 53.759 56.400 -0.076 0.000 0.781 41 E CB 2.959 32.630 29.700 -0.049 0.000 1.261 41 E HN 0.763 9.046 8.360 -0.129 0.000 0.436 42 N N 1.167 119.832 118.700 -0.058 0.000 2.420 42 N HA 0.251 nan 4.740 nan 0.000 0.249 42 N C -0.838 174.656 175.510 -0.027 0.000 1.033 42 N CA -0.488 52.535 53.050 -0.046 0.000 0.944 42 N CB 0.137 38.603 38.487 -0.035 0.000 1.113 42 N HN 0.227 8.575 8.380 -0.054 0.000 0.502 43 V N 8.735 128.633 119.914 -0.027 0.000 2.293 43 V HA 0.099 nan 4.120 nan 0.000 0.275 43 V C -0.143 175.946 176.094 -0.009 0.000 1.021 43 V CA -1.228 61.065 62.300 -0.012 0.000 0.815 43 V CB -0.151 31.667 31.823 -0.009 0.000 1.025 43 V HN 0.576 8.640 8.190 -0.036 0.104 0.448 44 D N 9.075 129.473 120.400 -0.003 0.000 2.708 44 D HA -0.362 nan 4.640 nan 0.000 0.236 44 D C 0.392 176.688 176.300 -0.007 0.000 1.146 44 D CA 0.492 54.491 54.000 -0.002 0.000 0.662 44 D CB -0.776 40.024 40.800 0.001 0.000 1.059 44 D HN 0.800 9.170 8.370 0.000 0.000 0.428 45 G N -5.182 103.611 108.800 -0.011 0.000 2.175 45 G HA2 -0.464 nan 3.960 nan 0.000 0.244 45 G HA3 -0.464 nan 3.960 nan 0.000 0.244 45 G C -1.355 173.531 174.900 -0.024 0.000 0.982 45 G CA 0.055 45.146 45.100 -0.015 0.000 0.641 45 G HN -0.053 8.419 8.290 -0.011 -0.189 0.527 46 S N 0.658 116.342 115.700 -0.028 0.000 2.473 46 S HA 0.376 nan 4.470 nan 0.000 0.307 46 S C -0.972 173.591 174.600 -0.062 0.000 1.094 46 S CA -1.165 57.012 58.200 -0.039 0.000 1.070 46 S CB 0.976 64.160 63.200 -0.027 0.000 1.019 46 S HN -0.499 7.628 8.310 -0.024 0.168 0.480 47 L N 5.870 127.038 121.223 -0.092 0.000 2.360 47 L HA 0.322 nan 4.340 nan 0.000 0.276 47 L C -0.455 176.305 176.870 -0.183 0.000 1.121 47 L CA 0.408 55.159 54.840 -0.148 0.000 0.845 47 L CB 0.129 42.075 42.059 -0.189 0.000 1.143 47 L HN 0.526 8.705 8.230 -0.085 0.000 0.452 48 K N 2.489 122.782 120.400 -0.178 0.000 2.426 48 K HA 0.352 nan 4.320 nan 0.000 0.251 48 K C -1.523 174.989 176.600 -0.148 0.000 0.941 48 K CA -2.806 53.397 56.287 -0.139 0.000 0.808 48 K CB 2.997 35.481 32.500 -0.027 0.000 1.265 48 K HN 0.706 8.862 8.250 -0.157 0.000 0.432 49 W N 0.967 122.267 121.300 -0.000 0.000 2.216 49 W HA 0.018 nan 4.660 nan 0.000 0.326 49 W C -0.155 176.362 176.519 -0.004 0.000 1.319 49 W CA 0.725 58.069 57.345 -0.002 0.000 1.213 49 W CB 0.602 30.064 29.460 0.003 0.000 1.171 49 W HN 0.204 8.437 8.180 0.089 0.000 0.557 50 Q N 5.789 125.759 119.800 0.283 0.000 3.304 50 Q HA 0.545 nan 4.340 nan 0.000 0.269 50 Q C -2.055 174.040 176.000 0.158 0.000 1.025 50 Q CA -1.941 53.956 55.803 0.156 0.000 0.836 50 Q CB 1.422 30.218 28.738 0.096 0.000 1.831 50 Q HN 0.260 8.730 8.270 0.333 0.000 0.455 51 P HA 0.097 nan 4.420 nan 0.000 0.278 51 P C -1.980 175.381 177.300 0.102 0.000 1.258 51 P CA -0.579 62.573 63.100 0.087 0.000 0.811 51 P CB 1.803 33.542 31.700 0.065 0.000 1.063 52 S N -1.822 113.926 115.700 0.081 0.000 2.607 52 S HA -0.163 nan 4.470 nan 0.000 0.224 52 S C -1.109 173.501 174.600 0.017 0.000 0.969 52 S CA 1.126 59.366 58.200 0.066 0.000 0.927 52 S CB 0.088 63.322 63.200 0.058 0.000 0.772 52 S HN 0.359 8.706 8.310 0.061 0.000 0.533 53 N N -2.357 116.355 118.700 0.020 0.000 3.501 53 N HA -0.078 nan 4.740 nan 0.000 0.275 53 N C -1.954 173.594 175.510 0.064 0.000 1.320 53 N CA -0.209 52.819 53.050 -0.036 0.000 0.776 53 N CB 0.157 38.562 38.487 -0.137 0.000 1.623 53 N HN -0.792 7.526 8.380 0.054 0.095 0.377 54 F N -6.206 113.744 119.950 0.000 0.000 2.817 54 F HA 0.448 nan 4.527 nan 0.000 0.333 54 F C -0.461 175.349 175.800 0.016 0.000 1.085 54 F CA -0.225 57.778 58.000 0.003 0.000 1.170 54 F CB 0.994 39.995 39.000 0.003 0.000 1.066 54 F HN -0.033 7.955 8.300 -0.520 0.000 0.564 55 I N -2.964 117.325 120.570 -0.469 0.000 3.001 55 I HA -0.100 nan 4.170 nan 0.000 0.268 55 I C 0.704 176.778 176.117 -0.073 0.000 1.267 55 I CA 2.165 63.294 61.300 -0.286 0.000 1.472 55 I CB -0.874 36.897 38.000 -0.382 0.000 1.089 55 I HN -0.478 7.282 8.210 -0.750 0.000 0.468 56 E N 1.479 121.651 120.200 -0.046 0.000 2.230 56 E HA -0.051 nan 4.350 nan 0.000 0.192 56 E C 1.028 177.654 176.600 0.042 0.000 0.987 56 E CA 1.349 57.747 56.400 -0.004 0.000 0.841 56 E CB 0.390 30.081 29.700 -0.016 0.000 0.783 56 E HN 0.152 8.787 8.360 -0.070 -0.318 0.481 57 T N -7.344 107.245 114.554 0.059 0.000 3.040 57 T HA 0.293 nan 4.350 nan 0.000 0.266 57 T C -0.898 173.857 174.700 0.092 0.000 1.005 57 T CA -0.443 61.678 62.100 0.036 0.000 0.906 57 T CB 0.689 69.544 68.868 -0.022 0.000 1.082 57 T HN -0.459 7.697 8.240 0.071 0.127 0.531 58 c N 1.664 120.391 118.600 0.212 0.000 2.707 58 c HA 0.810 nan 4.570 nan 0.000 0.313 58 c C -1.083 173.188 174.090 0.303 0.000 1.209 58 c CA -0.993 55.524 56.329 0.314 0.000 1.635 58 c CB 3.012 45.729 42.510 0.344 0.000 2.206 58 c HN -0.415 7.924 8.230 0.181 0.000 0.485 59 R N -0.087 120.593 120.500 0.300 0.000 2.869 59 R HA 0.265 nan 4.340 nan 0.000 0.263 59 R C -1.528 174.829 176.300 0.095 0.000 1.066 59 R CA -1.474 54.710 56.100 0.139 0.000 0.960 59 R CB 2.573 32.882 30.300 0.015 0.000 1.221 59 R HN 0.912 9.385 8.270 0.339 0.000 0.474 60 N N -0.621 118.105 118.700 0.043 0.000 2.714 60 N HA -0.270 nan 4.740 nan 0.000 0.253 60 N C -1.829 173.720 175.510 0.065 0.000 1.024 60 N CA 0.580 53.650 53.050 0.033 0.000 0.726 60 N CB -1.265 37.225 38.487 0.005 0.000 0.908 60 N HN 0.415 8.810 8.380 0.024 0.000 0.542 61 T N -6.252 108.356 114.554 0.091 0.000 2.901 61 T HA 0.193 nan 4.350 nan 0.000 0.301 61 T C -0.915 173.831 174.700 0.077 0.000 1.012 61 T CA -0.333 61.837 62.100 0.116 0.000 1.135 61 T CB 0.579 69.553 68.868 0.177 0.000 0.936 61 T HN -0.225 8.064 8.240 0.082 0.000 0.539 62 Q N 1.442 121.282 119.800 0.067 0.000 2.418 62 Q HA 0.233 nan 4.340 nan 0.000 0.282 62 Q C -2.300 173.726 176.000 0.043 0.000 1.044 62 Q CA -1.315 54.516 55.803 0.047 0.000 0.813 62 Q CB 4.579 33.337 28.738 0.034 0.000 1.428 62 Q HN 0.514 8.827 8.270 0.071 0.000 0.402 63 L N 1.950 123.194 121.223 0.036 0.000 2.261 63 L HA 0.462 nan 4.340 nan 0.000 0.289 63 L C -1.704 175.180 176.870 0.023 0.000 1.059 63 L CA -1.034 53.825 54.840 0.031 0.000 0.816 63 L CB 0.528 42.605 42.059 0.030 0.000 1.191 63 L HN 0.210 8.461 8.230 0.034 0.000 0.431 64 A N 7.374 130.206 122.820 0.020 0.000 2.252 64 A HA 0.433 nan 4.320 nan 0.000 0.309 64 A C -0.714 176.878 177.584 0.013 0.000 1.285 64 A CA -1.117 50.929 52.037 0.015 0.000 0.900 64 A CB 0.859 19.867 19.000 0.013 0.000 1.157 64 A HN 1.012 9.055 8.150 0.020 0.120 0.536 65 G N 1.308 110.115 108.800 0.011 0.000 2.527 65 G HA2 -0.387 nan 3.960 nan 0.000 0.268 65 G HA3 -0.387 nan 3.960 nan 0.000 0.268 65 G C -0.257 174.649 174.900 0.010 0.000 1.175 65 G CA 0.424 45.530 45.100 0.009 0.000 0.962 65 G HN -0.071 8.226 8.290 0.011 0.000 0.560 66 S N 0.373 116.078 115.700 0.009 0.000 2.511 66 S HA 0.085 nan 4.470 nan 0.000 0.214 66 S C 0.403 175.010 174.600 0.013 0.000 0.997 66 S CA 0.284 58.490 58.200 0.010 0.000 0.908 66 S CB 0.622 63.826 63.200 0.007 0.000 0.803 66 S HN 0.292 8.606 8.310 0.007 0.000 0.504 67 S N -1.141 114.567 115.700 0.012 0.000 2.874 67 S HA 0.109 nan 4.470 nan 0.000 0.257 67 S C -1.741 172.869 174.600 0.016 0.000 0.975 67 S CA 0.689 58.899 58.200 0.015 0.000 1.326 67 S CB 1.246 64.453 63.200 0.011 0.000 1.215 67 S HN -0.426 7.891 8.310 0.011 0.000 0.679 68 E N 3.094 123.302 120.200 0.014 0.000 2.200 68 E HA 0.574 nan 4.350 nan 0.000 0.283 68 E C -2.364 174.245 176.600 0.014 0.000 1.015 68 E CA -0.950 55.456 56.400 0.011 0.000 0.819 68 E CB 2.156 31.860 29.700 0.008 0.000 1.081 68 E HN -0.464 7.904 8.360 0.014 0.000 0.397 69 L N 7.656 128.883 121.223 0.007 0.000 2.257 69 L HA 0.685 nan 4.340 nan 0.000 0.290 69 L C -2.294 174.575 176.870 -0.002 0.000 1.044 69 L CA -1.172 53.673 54.840 0.008 0.000 0.810 69 L CB 1.717 43.769 42.059 -0.012 0.000 1.193 69 L HN 0.505 8.736 8.230 0.001 0.000 0.425 70 A N 6.051 128.882 122.820 0.018 0.000 2.355 70 A HA 1.022 nan 4.320 nan 0.000 0.324 70 A C -2.556 175.053 177.584 0.043 0.000 1.117 70 A CA -1.996 50.053 52.037 0.021 0.000 0.785 70 A CB 3.365 22.379 19.000 0.023 0.000 1.254 70 A HN 1.127 9.296 8.150 0.030 0.000 0.453 71 A N 0.614 123.463 122.820 0.049 0.000 2.540 71 A HA 0.539 nan 4.320 nan 0.000 0.291 71 A C -2.862 174.784 177.584 0.103 0.000 1.083 71 A CA 0.191 52.281 52.037 0.088 0.000 0.650 71 A CB 3.239 22.315 19.000 0.126 0.000 1.292 71 A HN 0.435 8.608 8.150 0.038 0.000 0.435 72 E N -1.320 118.975 120.200 0.158 0.000 2.129 72 E HA 0.700 nan 4.350 nan 0.000 0.268 72 E C -1.380 175.456 176.600 0.394 0.000 0.900 72 E CA -1.388 55.156 56.400 0.240 0.000 0.755 72 E CB 2.081 31.898 29.700 0.196 0.000 1.117 72 E HN -0.096 8.360 8.360 0.161 0.000 0.410 73 c N 4.480 123.224 118.600 0.239 0.000 2.493 73 c HA 0.702 nan 4.570 nan 0.000 0.326 73 c C -0.752 173.192 174.090 -0.242 0.000 1.200 73 c CA -1.825 54.541 56.329 0.061 0.000 1.739 73 c CB 3.002 45.528 42.510 0.027 0.000 2.300 73 c HN 0.709 9.031 8.230 0.154 0.000 0.500 74 K N 2.757 122.814 120.400 -0.572 0.000 2.298 74 K HA 0.212 nan 4.320 nan 0.000 0.280 74 K C -0.093 176.336 176.600 -0.285 0.000 1.032 74 K CA 0.801 56.689 56.287 -0.665 0.000 0.958 74 K CB 0.597 32.664 32.500 -0.722 0.000 0.978 74 K HN 0.472 8.446 8.250 -0.460 0.000 0.472 75 T N 3.124 117.552 114.554 -0.209 0.000 2.810 75 T HA 0.329 nan 4.350 nan 0.000 0.277 75 T C 1.618 176.259 174.700 -0.100 0.000 0.973 75 T CA -1.778 60.255 62.100 -0.113 0.000 0.949 75 T CB 1.161 69.986 68.868 -0.072 0.000 1.075 75 T HN 0.513 8.506 8.240 -0.234 0.107 0.537 76 R N -0.464 119.998 120.500 -0.064 0.000 2.152 76 R HA -0.188 nan 4.340 nan 0.000 0.232 76 R C 1.021 177.291 176.300 -0.049 0.000 1.117 76 R CA 2.360 58.429 56.100 -0.052 0.000 0.981 76 R CB -0.971 29.308 30.300 -0.035 0.000 0.870 76 R HN 0.723 8.962 8.270 -0.052 0.000 0.451 77 A N -1.947 120.846 122.820 -0.047 0.000 2.259 77 A HA -0.013 nan 4.320 nan 0.000 0.208 77 A C -0.769 176.789 177.584 -0.042 0.000 1.201 77 A CA 0.050 52.066 52.037 -0.035 0.000 0.824 77 A CB -0.094 18.892 19.000 -0.023 0.000 0.838 77 A HN -0.529 7.565 8.150 -0.048 0.027 0.485 78 Q N -6.926 112.830 119.800 -0.074 0.000 2.503 78 Q HA -0.503 nan 4.340 nan 0.000 0.267 78 Q C -1.105 174.844 176.000 -0.086 0.000 1.030 78 Q CA 1.153 56.900 55.803 -0.094 0.000 1.041 78 Q CB -3.146 25.566 28.738 -0.043 0.000 1.406 78 Q HN 0.002 7.999 8.270 -0.088 0.220 0.524 79 Q N -2.457 117.288 119.800 -0.091 0.000 2.309 79 Q HA 0.243 nan 4.340 nan 0.000 0.264 79 Q C -1.266 174.693 176.000 -0.068 0.000 1.008 79 Q CA -1.759 54.038 55.803 -0.010 0.000 0.853 79 Q CB 2.801 31.553 28.738 0.023 0.000 1.314 79 Q HN -0.740 7.465 8.270 -0.109 0.000 0.448 80 F N 1.946 121.902 119.950 0.010 0.000 2.427 80 F HA 0.395 nan 4.527 nan 0.000 0.352 80 F C -0.040 175.766 175.800 0.010 0.000 1.100 80 F CA 0.840 58.847 58.000 0.013 0.000 1.191 80 F CB 0.486 39.495 39.000 0.014 0.000 1.128 80 F HN -0.016 8.559 8.300 0.459 0.000 0.533 81 V N -0.521 119.488 119.914 0.158 0.000 3.040 81 V HA 0.520 nan 4.120 nan 0.000 0.312 81 V C -2.142 174.012 176.094 0.100 0.000 1.115 81 V CA -2.783 59.577 62.300 0.099 0.000 0.998 81 V CB 3.767 35.615 31.823 0.042 0.000 1.042 81 V HN 0.567 8.827 8.190 0.116 0.000 0.433 82 S N 0.796 116.537 115.700 0.070 0.000 2.545 82 S HA 0.578 nan 4.470 nan 0.000 0.275 82 S C -1.036 173.586 174.600 0.036 0.000 1.299 82 S CA 0.343 58.577 58.200 0.057 0.000 1.048 82 S CB 0.281 63.505 63.200 0.041 0.000 0.938 82 S HN 0.013 8.358 8.310 0.058 0.000 0.496 83 T N 6.214 120.786 114.554 0.031 0.000 2.843 83 T HA 0.445 nan 4.350 nan 0.000 0.302 83 T C -2.822 171.877 174.700 -0.001 0.000 1.232 83 T CA -0.326 61.780 62.100 0.009 0.000 1.009 83 T CB 1.820 70.686 68.868 -0.003 0.000 1.254 83 T HN 0.394 8.657 8.240 0.040 0.000 0.504 84 K N 1.684 122.075 120.400 -0.015 0.000 2.555 84 K HA 0.872 nan 4.320 nan 0.000 0.279 84 K C -2.156 174.426 176.600 -0.030 0.000 0.986 84 K CA -1.459 54.816 56.287 -0.020 0.000 0.880 84 K CB 3.792 36.289 32.500 -0.005 0.000 1.474 84 K HN 0.139 8.380 8.250 -0.014 0.000 0.433 85 I N -0.405 120.145 120.570 -0.033 0.000 2.692 85 I HA 0.231 nan 4.170 nan 0.000 0.293 85 I C -2.630 173.482 176.117 -0.007 0.000 1.200 85 I CA -0.916 60.369 61.300 -0.026 0.000 1.036 85 I CB 4.161 42.127 38.000 -0.055 0.000 1.258 85 I HN 0.435 8.628 8.210 -0.029 0.000 0.421 86 N N 7.527 126.231 118.700 0.006 0.000 2.402 86 N HA 0.196 nan 4.740 nan 0.000 0.252 86 N C 1.445 176.971 175.510 0.026 0.000 1.118 86 N CA -0.439 52.617 53.050 0.010 0.000 0.945 86 N CB -0.285 38.203 38.487 0.002 0.000 1.147 86 N HN 0.647 9.032 8.380 0.009 0.000 0.495 87 L N 5.836 127.078 121.223 0.031 0.000 2.265 87 L HA -0.374 nan 4.340 nan 0.000 0.215 87 L C 1.002 177.899 176.870 0.046 0.000 1.117 87 L CA 2.652 57.525 54.840 0.055 0.000 0.782 87 L CB -0.383 41.709 42.059 0.054 0.000 0.914 87 L HN 0.938 9.078 8.230 0.023 0.104 0.441 88 D N -0.700 119.709 120.400 0.014 0.000 2.350 88 D HA -0.221 nan 4.640 nan 0.000 0.216 88 D C 1.389 177.658 176.300 -0.051 0.000 0.968 88 D CA 2.610 56.603 54.000 -0.011 0.000 0.894 88 D CB -0.747 40.042 40.800 -0.018 0.000 0.909 88 D HN -0.308 8.291 8.370 0.012 -0.222 0.520 89 D N -1.449 118.921 120.400 -0.051 0.000 2.117 89 D HA -0.162 nan 4.640 nan 0.000 0.197 89 D C 1.028 177.086 176.300 -0.404 0.000 0.987 89 D CA 2.498 56.392 54.000 -0.176 0.000 0.829 89 D CB 0.297 41.057 40.800 -0.067 0.000 0.961 89 D HN -0.291 7.900 8.370 0.002 0.180 0.460 90 H N -5.900 113.156 119.070 -0.023 0.000 3.398 90 H HA 0.233 nan 4.556 nan 0.000 0.260 90 H C -1.055 174.218 175.328 -0.092 0.000 1.189 90 H CA -0.054 55.931 56.048 -0.105 0.000 1.145 90 H CB 3.406 33.122 29.762 -0.076 0.000 1.599 90 H HN -0.715 7.619 8.280 0.089 0.000 0.615 91 I N 0.871 121.493 120.570 0.087 0.000 2.312 91 I HA 0.202 nan 4.170 nan 0.000 0.290 91 I C -1.083 175.049 176.117 0.023 0.000 1.008 91 I CA -2.274 59.074 61.300 0.080 0.000 1.226 91 I CB -1.193 36.869 38.000 0.103 0.000 1.371 91 I HN -0.442 7.802 8.210 0.058 0.000 0.468 92 A N 8.611 131.437 122.820 0.010 0.000 2.350 92 A HA 0.404 nan 4.320 nan 0.000 0.318 92 A C -2.133 175.456 177.584 0.008 0.000 1.132 92 A CA -1.704 50.331 52.037 -0.004 0.000 0.811 92 A CB 3.434 22.419 19.000 -0.026 0.000 1.313 92 A HN 0.788 8.951 8.150 0.021 0.000 0.454 93 N N 0.402 119.104 118.700 0.003 0.000 2.527 93 N HA 0.246 nan 4.740 nan 0.000 0.236 93 N C -0.908 174.604 175.510 0.003 0.000 0.999 93 N CA -1.016 52.038 53.050 0.007 0.000 0.935 93 N CB 0.047 38.537 38.487 0.005 0.000 1.132 93 N HN 0.256 8.633 8.380 -0.004 0.000 0.511 94 I N 8.070 128.644 120.570 0.007 0.000 2.310 94 I HA 0.026 nan 4.170 nan 0.000 0.287 94 I C -0.122 175.999 176.117 0.006 0.000 1.073 94 I CA -1.899 59.403 61.300 0.004 0.000 1.216 94 I CB -1.813 36.191 38.000 0.007 0.000 1.415 94 I HN 0.682 8.899 8.210 0.012 0.000 0.480 95 D N 9.475 129.877 120.400 0.003 0.000 2.686 95 D HA -0.366 nan 4.640 nan 0.000 0.235 95 D C 0.297 176.600 176.300 0.006 0.000 1.160 95 D CA 0.696 54.699 54.000 0.004 0.000 0.645 95 D CB -0.725 40.077 40.800 0.003 0.000 1.039 95 D HN 0.694 9.065 8.370 0.001 0.000 0.423 96 G N -4.900 103.904 108.800 0.007 0.000 2.175 96 G HA2 -0.440 nan 3.960 nan 0.000 0.244 96 G HA3 -0.440 nan 3.960 nan 0.000 0.244 96 G C -0.934 173.973 174.900 0.012 0.000 0.982 96 G CA 0.024 45.129 45.100 0.008 0.000 0.641 96 G HN 0.098 8.630 8.290 0.006 -0.238 0.527 97 T N 3.419 117.981 114.554 0.014 0.000 2.824 97 T HA 0.317 nan 4.350 nan 0.000 0.282 97 T C -1.013 173.702 174.700 0.024 0.000 0.993 97 T CA -0.518 61.593 62.100 0.018 0.000 0.967 97 T CB 1.931 70.810 68.868 0.018 0.000 0.960 97 T HN -0.415 7.660 8.240 0.012 0.171 0.441 98 L N 4.918 126.159 121.223 0.030 0.000 2.410 98 L HA 0.273 nan 4.340 nan 0.000 0.273 98 L C -0.576 176.327 176.870 0.054 0.000 1.144 98 L CA 0.582 55.447 54.840 0.041 0.000 0.863 98 L CB -0.024 42.063 42.059 0.047 0.000 1.140 98 L HN 0.456 8.703 8.230 0.029 0.000 0.463 99 K N 2.729 123.165 120.400 0.060 0.000 2.498 99 K HA 0.377 nan 4.320 nan 0.000 0.254 99 K C -1.988 174.677 176.600 0.109 0.000 0.933 99 K CA -1.563 54.773 56.287 0.082 0.000 0.806 99 K CB 4.242 36.774 32.500 0.053 0.000 1.301 99 K HN 0.427 8.705 8.250 0.047 0.000 0.432 100 Y N 3.734 124.057 120.300 0.037 0.000 2.309 100 Y HA 0.210 nan 4.550 nan 0.000 0.327 100 Y C -0.937 174.996 175.900 0.056 0.000 1.172 100 Y CA 0.323 58.454 58.100 0.051 0.000 1.280 100 Y CB 0.886 39.365 38.460 0.032 0.000 1.234 100 Y HN 0.182 8.620 8.280 0.263 0.000 0.512 101 E N 0.000 119.692 120.200 -0.847 0.000 2.725 101 E HA 0.000 nan 4.350 nan 0.000 0.291 101 E CA 0.000 56.065 56.400 -0.559 0.000 0.976 101 E CB 0.000 29.575 29.700 -0.209 0.000 0.812 101 E HN 0.000 7.853 8.360 -0.845 0.000 0.440