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 1wgf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKPS QEGGKGGSEK PKRPVSAMFI FSEEKRRQLQ EERPELSESE DATA SEQUENCE LTRLLARMWN DLSEKKKAKY KAREAALKAQ SERKSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N -0.949 114.751 115.700 -0.000 0.000 3.635 2 S HA -0.146 4.324 4.470 0.000 0.000 0.328 2 S C -0.545 174.055 174.600 -0.000 0.000 1.135 2 S CA 2.071 60.270 58.200 -0.000 0.000 0.942 2 S CB -0.716 62.483 63.200 -0.000 0.000 0.930 2 S HN 0.498 8.808 8.310 -0.000 0.000 0.512 3 S N -1.137 114.563 115.700 -0.000 0.000 2.581 3 S HA 0.025 4.495 4.470 -0.000 0.000 0.306 3 S C -1.603 172.996 174.600 -0.000 0.000 1.080 3 S CA 0.002 58.202 58.200 -0.000 0.000 0.925 3 S CB 0.832 64.032 63.200 -0.000 0.000 1.128 3 S HN -0.346 7.940 8.310 -0.000 0.024 0.451 4 G N 2.953 111.753 108.800 -0.000 0.000 2.400 4 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.199 4 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.199 4 G C -1.636 173.263 174.900 -0.000 0.000 1.383 4 G CA -0.519 44.581 45.100 -0.000 0.000 1.117 4 G HN -0.257 8.033 8.290 -0.000 0.000 0.621 5 S N 3.142 118.841 115.700 -0.000 0.000 2.510 5 S HA 0.071 4.540 4.470 -0.001 0.000 0.279 5 S C -0.265 174.335 174.600 -0.001 0.000 1.284 5 S CA 0.194 58.393 58.200 -0.001 0.000 1.059 5 S CB 0.646 63.846 63.200 -0.001 0.000 0.901 5 S HN -0.100 8.210 8.310 -0.000 0.000 0.491 6 S N 4.782 120.481 115.700 -0.001 0.000 2.609 6 S HA 0.075 4.545 4.470 -0.001 0.000 0.250 6 S C -0.594 174.005 174.600 -0.001 0.000 1.112 6 S CA 0.454 58.654 58.200 -0.001 0.000 1.102 6 S CB 1.726 64.926 63.200 -0.000 0.000 1.124 6 S HN 0.234 8.544 8.310 -0.001 0.000 0.460 7 G N 2.040 110.840 108.800 -0.001 0.000 2.325 7 G HA2 0.180 4.139 3.960 -0.002 0.000 0.298 7 G HA3 0.180 4.139 3.960 -0.002 0.000 0.298 7 G C -0.754 174.145 174.900 -0.002 0.000 1.134 7 G CA -0.251 44.849 45.100 -0.002 0.000 0.876 7 G HN 0.202 8.492 8.290 -0.001 0.000 0.452 8 K N 2.941 123.340 120.400 -0.002 0.000 2.078 8 K HA 0.048 4.367 4.320 -0.001 0.000 0.203 8 K C -0.211 176.387 176.600 -0.002 0.000 1.043 8 K CA 0.646 56.932 56.287 -0.002 0.000 0.960 8 K CB -0.731 31.768 32.500 -0.002 0.000 0.761 8 K HN 0.578 8.827 8.250 -0.002 0.000 0.448 9 P HA -0.107 4.310 4.420 -0.004 0.000 0.214 9 P C -1.132 176.166 177.300 -0.003 0.000 1.163 9 P CA 1.423 64.521 63.100 -0.004 0.000 0.889 9 P CB -0.196 31.502 31.700 -0.004 0.000 0.790 10 S N -3.156 112.543 115.700 -0.003 0.000 3.400 10 S HA -0.293 4.176 4.470 -0.002 0.000 0.854 10 S C -1.317 173.281 174.600 -0.002 0.000 1.167 10 S CA 0.857 59.056 58.200 -0.002 0.000 0.985 10 S CB 0.403 63.602 63.200 -0.002 0.000 0.666 10 S HN -0.471 7.838 8.310 -0.003 0.000 0.276 11 Q N -0.394 119.405 119.800 -0.002 0.000 3.001 11 Q HA -0.421 3.918 4.340 -0.002 0.000 0.029 11 Q C -0.807 175.192 176.000 -0.002 0.000 1.641 11 Q CA 1.062 56.864 55.803 -0.002 0.000 0.227 11 Q CB 0.074 28.811 28.738 -0.002 0.000 2.254 11 Q HN 0.509 8.778 8.270 -0.002 0.000 0.318 12 E N -1.838 118.360 120.200 -0.002 0.000 8.696 12 E HA -0.318 4.031 4.350 -0.003 0.000 0.467 12 E C -1.591 175.007 176.600 -0.003 0.000 1.149 12 E CA 0.259 56.657 56.400 -0.003 0.000 1.997 12 E CB 0.362 30.060 29.700 -0.003 0.000 1.008 12 E HN 0.203 8.561 8.360 -0.002 0.000 0.278 13 G N 0.723 109.521 108.800 -0.003 0.000 2.739 13 G HA2 0.079 4.037 3.960 -0.003 0.000 0.292 13 G HA3 0.079 4.038 3.960 -0.003 0.000 0.292 13 G C -0.790 174.108 174.900 -0.003 0.000 1.444 13 G CA -0.111 44.987 45.100 -0.003 0.000 1.144 13 G HN -0.042 8.246 8.290 -0.003 0.000 0.550 14 G N 2.734 111.532 108.800 -0.004 0.000 2.734 14 G HA2 -0.068 3.890 3.960 -0.004 0.000 0.287 14 G HA3 -0.068 3.890 3.960 -0.004 0.000 0.287 14 G C 0.246 175.144 174.900 -0.003 0.000 0.728 14 G CA -0.335 44.763 45.100 -0.004 0.000 1.999 14 G HN 0.410 8.698 8.290 -0.004 0.000 0.535 15 K N 3.800 124.198 120.400 -0.003 0.000 1.984 15 K HA -0.109 4.210 4.320 -0.002 0.000 0.209 15 K C 1.009 177.607 176.600 -0.003 0.000 1.046 15 K CA 1.540 57.826 56.287 -0.002 0.000 0.934 15 K CB 0.322 32.821 32.500 -0.002 0.000 0.717 15 K HN -0.075 8.147 8.250 -0.003 0.026 0.438 16 G N -1.909 106.889 108.800 -0.003 0.000 4.908 16 G HA2 0.105 4.064 3.960 -0.003 0.000 0.267 16 G HA3 0.105 4.064 3.960 -0.002 0.000 0.267 16 G C -0.265 174.633 174.900 -0.003 0.000 0.958 16 G CA -0.364 44.735 45.100 -0.003 0.000 0.743 16 G HN -0.008 8.280 8.290 -0.003 0.000 0.410 17 G N 0.273 109.071 108.800 -0.004 0.000 2.570 17 G HA2 -0.005 3.953 3.960 -0.004 0.000 0.276 17 G HA3 -0.005 3.952 3.960 -0.005 0.000 0.276 17 G C -0.516 174.381 174.900 -0.005 0.000 1.346 17 G CA -0.491 44.607 45.100 -0.004 0.000 1.034 17 G HN -0.192 8.096 8.290 -0.004 0.000 0.512 18 S N -1.035 114.661 115.700 -0.006 0.000 2.536 18 S HA 0.155 4.621 4.470 -0.006 0.000 0.287 18 S C -0.553 174.042 174.600 -0.008 0.000 1.101 18 S CA -0.295 57.901 58.200 -0.006 0.000 0.950 18 S CB 1.631 64.828 63.200 -0.006 0.000 1.056 18 S HN -0.291 8.016 8.310 -0.006 0.000 0.481 19 E N 2.173 122.367 120.200 -0.010 0.000 8.959 19 E HA -0.309 4.033 4.350 -0.013 0.000 0.467 19 E C -1.364 175.228 176.600 -0.013 0.000 1.281 19 E CA 1.172 57.564 56.400 -0.013 0.000 2.226 19 E CB 0.295 29.986 29.700 -0.015 0.000 1.018 19 E HN 0.389 8.744 8.360 -0.008 0.000 0.296 20 K N -0.503 119.888 120.400 -0.016 0.000 2.512 20 K HA 0.377 4.689 4.320 -0.013 0.000 0.263 20 K C -2.625 173.963 176.600 -0.020 0.000 0.966 20 K CA -1.856 54.421 56.287 -0.015 0.000 0.851 20 K CB 2.199 34.691 32.500 -0.013 0.000 1.395 20 K HN 0.229 8.468 8.250 -0.019 0.000 0.440 21 P HA -0.077 4.328 4.420 -0.025 0.000 0.260 21 P C -1.725 175.559 177.300 -0.026 0.000 1.185 21 P CA 0.513 63.600 63.100 -0.022 0.000 0.763 21 P CB 0.161 31.851 31.700 -0.016 0.000 0.776 22 K N 1.242 121.620 120.400 -0.037 0.000 2.533 22 K HA 0.356 4.655 4.320 -0.036 0.000 0.284 22 K C -1.590 174.969 176.600 -0.067 0.000 1.025 22 K CA -1.409 54.849 56.287 -0.047 0.000 0.900 22 K CB 2.580 35.048 32.500 -0.054 0.000 1.519 22 K HN -0.098 8.128 8.250 -0.041 0.000 0.432 23 R N 0.809 121.260 120.500 -0.083 0.000 2.370 23 R HA 0.116 4.408 4.340 -0.080 0.000 0.309 23 R C -1.805 174.361 176.300 -0.223 0.000 1.059 23 R CA -1.474 54.557 56.100 -0.115 0.000 0.981 23 R CB -0.773 29.479 30.300 -0.080 0.000 0.972 23 R HN 0.251 8.480 8.270 -0.069 0.000 0.437 24 P HA -0.116 4.189 4.420 -0.191 0.000 0.271 24 P C -1.019 176.007 177.300 -0.457 0.000 1.233 24 P CA -0.370 62.592 63.100 -0.231 0.000 0.795 24 P CB 0.469 32.090 31.700 -0.132 0.000 0.936 25 V N 0.620 120.307 119.914 -0.379 0.000 2.383 25 V HA 0.163 3.722 4.120 -0.936 0.000 0.264 25 V C -0.729 175.280 176.094 -0.142 0.000 1.001 25 V CA -0.983 61.029 62.300 -0.480 0.000 0.828 25 V CB -0.250 31.331 31.823 -0.402 0.000 1.069 25 V HN 0.232 8.283 8.190 -0.232 0.000 0.451 26 S N 4.060 119.729 115.700 -0.053 0.000 2.626 26 S HA -0.152 4.317 4.470 -0.001 0.000 0.257 26 S C 1.205 175.814 174.600 0.015 0.000 1.288 26 S CA -0.614 57.586 58.200 0.001 0.000 0.980 26 S CB 1.811 65.011 63.200 -0.000 0.000 0.975 26 S HN 0.009 8.284 8.310 -0.059 0.000 0.577 27 A N 2.369 125.186 122.820 -0.004 0.000 1.908 27 A HA -0.244 4.139 4.320 0.104 0.000 0.218 27 A C 2.251 179.532 177.584 -0.504 0.000 1.181 27 A CA 3.146 55.163 52.037 -0.035 0.000 0.627 27 A CB -0.310 18.808 19.000 0.196 0.000 0.818 27 A HN 0.485 8.649 8.150 0.025 0.000 0.445 28 M N -2.159 117.035 119.600 -0.677 0.000 2.229 28 M HA -0.334 3.018 4.480 -1.880 0.000 0.264 28 M C 1.100 177.135 176.300 -0.442 0.000 1.063 28 M CA 3.024 57.732 55.300 -0.986 0.000 1.114 28 M CB -0.295 31.878 32.600 -0.710 0.000 1.387 28 M HN 0.144 8.189 8.290 -0.394 0.008 0.420 29 F N -0.627 119.135 119.950 -0.315 0.000 2.113 29 F HA -0.387 4.036 4.527 -0.173 0.000 0.297 29 F C 1.217 176.924 175.800 -0.154 0.000 1.103 29 F CA 3.538 61.427 58.000 -0.185 0.000 1.248 29 F CB -0.124 38.806 39.000 -0.116 0.000 0.999 29 F HN -0.369 7.792 8.300 -0.018 0.128 0.475 30 I N -1.167 119.497 120.570 0.157 0.000 2.142 30 I HA -0.625 3.682 4.170 0.227 0.000 0.240 30 I C 1.450 177.542 176.117 -0.042 0.000 1.078 30 I CA 4.626 66.011 61.300 0.142 0.000 1.343 30 I CB -0.190 37.958 38.000 0.246 0.000 1.046 30 I HN -0.408 7.880 8.210 0.131 0.000 0.405 31 F N -0.560 119.129 119.950 -0.434 0.000 2.293 31 F HA -0.333 3.858 4.527 -0.561 0.000 0.300 31 F C 1.639 177.244 175.800 -0.326 0.000 1.086 31 F CA 2.902 60.565 58.000 -0.562 0.000 1.375 31 F CB 0.440 39.005 39.000 -0.724 0.000 1.045 31 F HN -0.424 7.725 8.300 -0.253 0.000 0.516 32 S N -1.971 113.557 115.700 -0.286 0.000 2.470 32 S HA -0.202 4.092 4.470 -0.293 0.000 0.225 32 S C 1.266 175.648 174.600 -0.363 0.000 1.006 32 S CA 2.570 60.578 58.200 -0.321 0.000 0.934 32 S CB -0.399 62.606 63.200 -0.326 0.000 0.778 32 S HN -0.079 7.954 8.310 -0.265 0.118 0.517 33 E N 0.718 120.714 120.200 -0.340 0.000 2.251 33 E HA 0.049 4.227 4.350 -0.288 0.000 0.194 33 E C 1.378 177.879 176.600 -0.166 0.000 0.964 33 E CA 2.048 58.290 56.400 -0.262 0.000 0.868 33 E CB 0.854 30.432 29.700 -0.203 0.000 0.828 33 E HN -0.428 7.598 8.360 -0.292 0.159 0.481 34 E N -0.682 119.423 120.200 -0.159 0.000 2.230 34 E HA -0.167 4.150 4.350 -0.055 0.000 0.192 34 E C 2.090 178.575 176.600 -0.191 0.000 0.987 34 E CA 2.442 58.779 56.400 -0.105 0.000 0.841 34 E CB 0.286 29.990 29.700 0.007 0.000 0.783 34 E HN 0.228 8.372 8.360 -0.181 0.107 0.481 35 K N -2.421 117.755 120.400 -0.375 0.000 2.262 35 K HA -0.071 4.063 4.320 -0.311 0.000 0.200 35 K C 1.662 178.102 176.600 -0.265 0.000 1.049 35 K CA 1.533 57.568 56.287 -0.421 0.000 0.979 35 K CB -0.054 31.933 32.500 -0.855 0.000 0.773 35 K HN -0.564 7.411 8.250 -0.458 0.000 0.474 36 R N 0.261 120.616 120.500 -0.242 0.000 2.080 36 R HA -0.338 3.908 4.340 -0.156 0.000 0.236 36 R C 1.773 178.002 176.300 -0.118 0.000 1.137 36 R CA 3.582 59.581 56.100 -0.168 0.000 0.943 36 R CB -0.326 29.871 30.300 -0.171 0.000 0.846 36 R HN -0.394 7.708 8.270 -0.281 0.000 0.431 37 R N -2.088 118.349 120.500 -0.106 0.000 2.159 37 R HA -0.286 4.017 4.340 -0.062 0.000 0.237 37 R C 2.789 179.053 176.300 -0.061 0.000 1.131 37 R CA 3.267 59.325 56.100 -0.070 0.000 0.982 37 R CB -0.481 29.787 30.300 -0.054 0.000 0.868 37 R HN -0.595 7.603 8.270 -0.121 0.000 0.453 38 Q N -1.192 118.562 119.800 -0.076 0.000 2.137 38 Q HA -0.223 4.092 4.340 -0.041 0.000 0.198 38 Q C 2.400 178.367 176.000 -0.054 0.000 0.960 38 Q CA 3.258 59.026 55.803 -0.059 0.000 0.847 38 Q CB 0.151 28.849 28.738 -0.066 0.000 0.915 38 Q HN -0.338 7.740 8.270 -0.103 0.131 0.448 39 L N -0.717 120.463 121.223 -0.071 0.000 2.156 39 L HA -0.254 4.061 4.340 -0.042 0.000 0.208 39 L C 2.533 179.377 176.870 -0.043 0.000 1.095 39 L CA 2.647 57.454 54.840 -0.055 0.000 0.770 39 L CB -0.246 41.773 42.059 -0.067 0.000 0.914 39 L HN 0.426 8.512 8.230 -0.097 0.085 0.439 40 Q N -0.288 119.483 119.800 -0.049 0.000 2.050 40 Q HA -0.413 3.905 4.340 -0.036 0.000 0.202 40 Q C 2.185 178.168 176.000 -0.028 0.000 0.980 40 Q CA 3.745 59.525 55.803 -0.039 0.000 0.840 40 Q CB -0.020 28.693 28.738 -0.042 0.000 0.898 40 Q HN 0.303 8.515 8.270 -0.060 0.021 0.424 41 E N -2.023 118.161 120.200 -0.027 0.000 2.046 41 E HA -0.224 4.116 4.350 -0.017 0.000 0.190 41 E C 2.319 178.910 176.600 -0.016 0.000 0.982 41 E CA 2.513 58.902 56.400 -0.019 0.000 0.800 41 E CB 0.029 29.719 29.700 -0.017 0.000 0.756 41 E HN -0.779 7.561 8.360 -0.032 0.000 0.449 42 E N -2.491 117.699 120.200 -0.017 0.000 2.150 42 E HA -0.196 4.149 4.350 -0.009 0.000 0.193 42 E C 0.641 177.234 176.600 -0.011 0.000 0.985 42 E CA 1.879 58.272 56.400 -0.012 0.000 0.814 42 E CB 0.653 30.346 29.700 -0.012 0.000 0.752 42 E HN -0.663 7.684 8.360 -0.022 0.000 0.466 43 R N -2.034 118.457 120.500 -0.016 0.000 2.494 43 R HA 0.412 4.746 4.340 -0.010 0.000 0.284 43 R C -1.561 174.730 176.300 -0.016 0.000 1.525 43 R CA -3.216 52.876 56.100 -0.014 0.000 1.460 43 R CB -0.369 29.923 30.300 -0.014 0.000 1.134 43 R HN 0.004 8.131 8.270 -0.020 0.131 0.592 44 P HA -0.012 4.514 4.420 -0.016 -0.116 0.226 44 P C 0.209 177.501 177.300 -0.013 0.000 1.153 44 P CA 1.439 64.531 63.100 -0.014 0.000 0.777 44 P CB 0.274 31.967 31.700 -0.011 0.000 0.794 45 E N -2.183 118.010 120.200 -0.011 0.000 2.152 45 E HA -0.131 4.214 4.350 -0.009 0.000 0.192 45 E C -0.075 176.518 176.600 -0.012 0.000 0.983 45 E CA 0.816 57.210 56.400 -0.010 0.000 0.818 45 E CB -0.161 29.535 29.700 -0.007 0.000 0.758 45 E HN 0.203 8.510 8.360 -0.010 0.047 0.467 46 L N 0.482 121.696 121.223 -0.014 0.000 2.331 46 L HA 0.056 4.388 4.340 -0.014 0.000 0.278 46 L C -0.630 176.227 176.870 -0.021 0.000 1.106 46 L CA -0.215 54.615 54.840 -0.017 0.000 0.824 46 L CB 0.466 42.514 42.059 -0.018 0.000 1.142 46 L HN -0.771 7.327 8.230 -0.014 0.123 0.443 47 S N 3.061 118.748 115.700 -0.021 0.000 2.707 47 S HA 0.102 4.557 4.470 -0.025 0.000 0.276 47 S C 0.764 175.344 174.600 -0.032 0.000 1.179 47 S CA -0.987 57.198 58.200 -0.024 0.000 0.992 47 S CB 2.008 65.196 63.200 -0.020 0.000 1.030 47 S HN 0.152 8.451 8.310 -0.018 0.000 0.554 48 E N 2.278 122.456 120.200 -0.036 0.000 2.085 48 E HA -0.379 3.937 4.350 -0.056 0.000 0.194 48 E C 2.213 178.786 176.600 -0.046 0.000 0.994 48 E CA 3.588 59.959 56.400 -0.048 0.000 0.801 48 E CB -0.156 29.515 29.700 -0.048 0.000 0.743 48 E HN 0.618 8.959 8.360 -0.032 0.000 0.453 49 S N -2.217 113.462 115.700 -0.035 0.000 2.399 49 S HA -0.300 4.149 4.470 -0.035 0.000 0.231 49 S C 2.339 176.923 174.600 -0.028 0.000 1.022 49 S CA 2.781 60.963 58.200 -0.030 0.000 0.983 49 S CB -0.500 62.687 63.200 -0.022 0.000 0.803 49 S HN 0.094 8.386 8.310 -0.031 0.000 0.480 50 E N 1.706 121.891 120.200 -0.026 0.000 2.122 50 E HA -0.174 4.167 4.350 -0.016 0.000 0.190 50 E C 1.929 178.515 176.600 -0.024 0.000 0.977 50 E CA 2.374 58.762 56.400 -0.020 0.000 0.820 50 E CB -0.085 29.605 29.700 -0.016 0.000 0.770 50 E HN -0.744 7.473 8.360 -0.026 0.127 0.462 51 L N -0.869 120.332 121.223 -0.035 0.000 2.131 51 L HA -0.324 3.995 4.340 -0.035 0.000 0.210 51 L C 1.908 178.749 176.870 -0.049 0.000 1.092 51 L CA 3.034 57.847 54.840 -0.045 0.000 0.759 51 L CB -0.468 41.552 42.059 -0.064 0.000 0.903 51 L HN 0.576 8.597 8.230 -0.038 0.186 0.435 52 T N -0.484 114.039 114.554 -0.052 0.000 2.759 52 T HA -0.378 3.925 4.350 -0.078 0.000 0.269 52 T C 1.926 176.611 174.700 -0.026 0.000 1.042 52 T CA 4.300 66.367 62.100 -0.055 0.000 1.140 52 T CB -0.392 68.443 68.868 -0.056 0.000 0.864 52 T HN -0.241 7.944 8.240 -0.050 0.025 0.455 53 R N 0.063 120.555 120.500 -0.013 0.000 2.119 53 R HA -0.066 4.279 4.340 0.008 0.000 0.222 53 R C 2.050 178.362 176.300 0.021 0.000 1.088 53 R CA 1.549 57.651 56.100 0.005 0.000 0.984 53 R CB -0.643 29.659 30.300 0.003 0.000 0.884 53 R HN -0.500 7.638 8.270 -0.018 0.122 0.447 54 L N 0.694 121.926 121.223 0.015 0.000 2.179 54 L HA -0.125 4.239 4.340 0.040 0.000 0.208 54 L C 1.515 178.425 176.870 0.066 0.000 1.096 54 L CA 2.497 57.356 54.840 0.032 0.000 0.779 54 L CB -0.081 41.986 42.059 0.013 0.000 0.922 54 L HN -0.691 7.441 8.230 -0.001 0.097 0.443 55 L N -1.785 119.465 121.223 0.045 0.000 2.056 55 L HA -0.466 3.946 4.340 0.119 0.000 0.207 55 L C 1.864 178.861 176.870 0.213 0.000 1.078 55 L CA 3.412 58.309 54.840 0.095 0.000 0.749 55 L CB -0.697 41.347 42.059 -0.024 0.000 0.901 55 L HN 0.545 8.676 8.230 0.006 0.103 0.433 56 A N -1.999 120.895 122.820 0.123 0.000 1.933 56 A HA -0.291 4.129 4.320 0.166 0.000 0.218 56 A C 1.934 179.624 177.584 0.177 0.000 1.175 56 A CA 2.685 54.808 52.037 0.142 0.000 0.628 56 A CB -0.694 18.350 19.000 0.074 0.000 0.814 56 A HN -0.545 7.644 8.150 0.066 0.000 0.444 57 R N -2.005 118.574 120.500 0.131 0.000 2.092 57 R HA -0.262 4.128 4.340 0.084 0.000 0.231 57 R C 2.465 178.839 176.300 0.124 0.000 1.119 57 R CA 3.009 59.171 56.100 0.103 0.000 0.970 57 R CB -0.044 30.299 30.300 0.071 0.000 0.864 57 R HN -0.721 7.614 8.270 0.108 0.000 0.440 58 M N -0.671 119.052 119.600 0.206 0.000 2.175 58 M HA -0.316 4.263 4.480 0.164 0.000 0.264 58 M C 1.817 178.199 176.300 0.137 0.000 1.063 58 M CA 3.941 59.399 55.300 0.263 0.000 1.119 58 M CB 0.108 32.993 32.600 0.476 0.000 1.377 58 M HN -0.249 8.089 8.290 0.225 0.086 0.415 59 W N -0.005 121.243 121.300 -0.086 0.000 2.363 59 W HA -0.421 3.606 4.660 -1.056 0.000 0.296 59 W C 0.706 177.067 176.519 -0.263 0.000 1.212 59 W CA 2.864 59.949 57.345 -0.433 0.000 1.260 59 W CB 0.029 29.354 29.460 -0.226 0.000 1.131 59 W HN 0.082 8.520 8.180 0.429 0.000 0.530 60 N N -2.693 115.944 118.700 -0.105 0.000 2.270 60 N HA -0.185 4.391 4.740 -0.273 0.000 0.181 60 N C 1.774 177.167 175.510 -0.195 0.000 1.016 60 N CA 2.581 55.529 53.050 -0.170 0.000 0.870 60 N CB -0.591 37.876 38.487 -0.033 0.000 0.979 60 N HN -0.638 7.774 8.380 0.074 0.012 0.431 61 D N -0.073 120.247 120.400 -0.134 0.000 2.219 61 D HA -0.149 4.440 4.640 -0.085 0.000 0.205 61 D C 0.919 177.121 176.300 -0.164 0.000 0.970 61 D CA 1.617 55.555 54.000 -0.104 0.000 0.851 61 D CB 0.350 41.133 40.800 -0.029 0.000 0.943 61 D HN -0.694 7.515 8.370 -0.081 0.113 0.488 62 L N -1.199 119.847 121.223 -0.295 0.000 2.472 62 L HA -0.163 4.056 4.340 -0.201 0.000 0.273 62 L C -0.468 176.224 176.870 -0.297 0.000 1.254 62 L CA 0.801 55.437 54.840 -0.340 0.000 0.823 62 L CB 0.737 42.412 42.059 -0.641 0.000 1.096 62 L HN -0.798 7.081 8.230 -0.364 0.133 0.521 63 S N -0.944 114.622 115.700 -0.224 0.000 2.739 63 S HA 0.230 4.595 4.470 -0.176 0.000 0.306 63 S C 0.758 175.251 174.600 -0.179 0.000 1.115 63 S CA -1.141 56.956 58.200 -0.171 0.000 0.985 63 S CB 1.962 65.102 63.200 -0.100 0.000 1.133 63 S HN -0.025 8.172 8.310 -0.187 0.000 0.541 64 E N 2.721 122.842 120.200 -0.131 0.000 2.160 64 E HA -0.303 3.969 4.350 -0.129 0.000 0.195 64 E C 2.064 178.618 176.600 -0.076 0.000 0.991 64 E CA 3.718 60.055 56.400 -0.105 0.000 0.810 64 E CB -0.021 29.636 29.700 -0.071 0.000 0.742 64 E HN 0.538 8.830 8.360 -0.112 0.000 0.466 65 K N -0.782 119.578 120.400 -0.066 0.000 2.103 65 K HA -0.154 4.142 4.320 -0.039 0.000 0.204 65 K C 1.868 178.440 176.600 -0.047 0.000 1.052 65 K CA 2.857 59.116 56.287 -0.047 0.000 0.945 65 K CB -0.233 32.244 32.500 -0.037 0.000 0.722 65 K HN 0.075 8.257 8.250 -0.071 0.025 0.443 66 K N -1.362 119.006 120.400 -0.054 0.000 2.076 66 K HA -0.206 4.101 4.320 -0.022 0.000 0.204 66 K C 2.105 178.720 176.600 0.024 0.000 1.051 66 K CA 2.651 58.929 56.287 -0.015 0.000 0.949 66 K CB -0.090 32.418 32.500 0.013 0.000 0.726 66 K HN -0.252 7.866 8.250 -0.074 0.088 0.443 67 K N -0.805 119.544 120.400 -0.086 0.000 2.103 67 K HA -0.307 3.987 4.320 -0.042 0.000 0.207 67 K C 2.111 178.793 176.600 0.137 0.000 1.048 67 K CA 3.131 59.369 56.287 -0.081 0.000 0.930 67 K CB -0.218 32.075 32.500 -0.345 0.000 0.716 67 K HN 0.444 8.484 8.250 -0.161 0.113 0.444 68 A N -1.893 120.948 122.820 0.036 0.000 2.024 68 A HA -0.228 4.137 4.320 0.074 0.000 0.220 68 A C 1.936 179.537 177.584 0.027 0.000 1.164 68 A CA 3.011 55.074 52.037 0.042 0.000 0.643 68 A CB -0.909 18.093 19.000 0.003 0.000 0.806 68 A HN -0.326 7.803 8.150 -0.018 0.011 0.451 69 K N -1.921 118.445 120.400 -0.056 0.000 2.032 69 K HA -0.318 3.919 4.320 -0.138 0.000 0.209 69 K C 2.463 178.944 176.600 -0.198 0.000 1.048 69 K CA 3.331 59.488 56.287 -0.216 0.000 0.927 69 K CB -0.220 32.004 32.500 -0.460 0.000 0.712 69 K HN -0.397 7.677 8.250 -0.051 0.145 0.441 70 Y N -2.112 118.310 120.300 0.204 0.000 2.397 70 Y HA -0.153 4.503 4.550 0.176 0.000 0.292 70 Y C 2.250 178.265 175.900 0.192 0.000 1.115 70 Y CA 2.282 60.520 58.100 0.230 0.000 1.208 70 Y CB -0.193 38.481 38.460 0.357 0.000 1.046 70 Y HN -0.750 7.606 8.280 0.127 0.000 0.552 71 K N -0.297 120.322 120.400 0.365 0.000 2.147 71 K HA -0.382 4.092 4.320 0.257 0.000 0.205 71 K C 2.211 178.897 176.600 0.143 0.000 1.049 71 K CA 3.125 59.562 56.287 0.249 0.000 0.936 71 K CB -0.227 32.408 32.500 0.225 0.000 0.722 71 K HN 0.388 8.775 8.250 0.404 0.106 0.446 72 A N -2.399 120.486 122.820 0.107 0.000 1.968 72 A HA -0.230 4.124 4.320 0.056 0.000 0.217 72 A C 1.635 179.254 177.584 0.059 0.000 1.169 72 A CA 2.564 54.638 52.037 0.062 0.000 0.638 72 A CB -0.369 18.650 19.000 0.032 0.000 0.812 72 A HN -0.083 8.015 8.150 0.111 0.119 0.446 73 R N -2.575 117.971 120.500 0.077 0.000 2.148 73 R HA -0.241 4.127 4.340 0.047 0.000 0.223 73 R C 1.946 178.286 176.300 0.067 0.000 1.088 73 R CA 2.766 58.908 56.100 0.070 0.000 0.985 73 R CB -0.258 30.098 30.300 0.093 0.000 0.880 73 R HN -0.484 7.748 8.270 0.099 0.097 0.451 74 E N 0.765 121.016 120.200 0.085 0.000 2.118 74 E HA -0.327 4.050 4.350 0.044 0.000 0.195 74 E C 1.544 178.163 176.600 0.032 0.000 0.992 74 E CA 3.491 59.925 56.400 0.058 0.000 0.804 74 E CB -0.227 29.517 29.700 0.074 0.000 0.741 74 E HN -0.413 7.893 8.360 0.114 0.122 0.458 75 A N -2.560 120.282 122.820 0.037 0.000 1.978 75 A HA -0.152 4.179 4.320 0.019 0.000 0.220 75 A C 1.303 178.895 177.584 0.013 0.000 1.170 75 A CA 2.481 54.532 52.037 0.023 0.000 0.636 75 A CB -0.806 18.209 19.000 0.025 0.000 0.810 75 A HN -0.272 7.897 8.150 0.049 0.011 0.448 76 A N -2.709 120.121 122.820 0.016 0.000 1.997 76 A HA 0.038 4.361 4.320 0.005 0.000 0.212 76 A C 1.941 179.524 177.584 -0.000 0.000 1.178 76 A CA 1.779 53.822 52.037 0.008 0.000 0.698 76 A CB 0.144 19.151 19.000 0.013 0.000 0.842 76 A HN -0.590 7.431 8.150 0.025 0.144 0.458 77 L N -1.474 119.748 121.223 -0.001 0.000 2.109 77 L HA -0.321 4.006 4.340 -0.022 0.000 0.207 77 L C 2.035 178.879 176.870 -0.043 0.000 1.086 77 L CA 2.103 56.929 54.840 -0.022 0.000 0.760 77 L CB -0.200 41.846 42.059 -0.022 0.000 0.910 77 L HN 0.213 8.365 8.230 0.012 0.085 0.437 78 K N -1.030 119.350 120.400 -0.033 0.000 2.147 78 K HA -0.366 3.917 4.320 -0.061 0.000 0.205 78 K C 1.555 178.135 176.600 -0.034 0.000 1.049 78 K CA 2.651 58.914 56.287 -0.039 0.000 0.936 78 K CB 0.027 32.514 32.500 -0.022 0.000 0.722 78 K HN 0.327 8.454 8.250 -0.017 0.114 0.446 79 A N -2.960 119.846 122.820 -0.023 0.000 1.972 79 A HA -0.084 4.355 4.320 -0.017 -0.128 0.219 79 A C 2.117 179.686 177.584 -0.025 0.000 1.169 79 A CA 2.209 54.235 52.037 -0.019 0.000 0.635 79 A CB -0.178 18.815 19.000 -0.011 0.000 0.810 79 A HN -0.028 8.087 8.150 -0.017 0.025 0.446 80 Q N -1.397 118.384 119.800 -0.032 0.000 2.079 80 Q HA -0.261 4.062 4.340 -0.027 0.000 0.200 80 Q C 1.158 177.132 176.000 -0.044 0.000 0.974 80 Q CA 2.709 58.490 55.803 -0.036 0.000 0.840 80 Q CB 0.624 29.337 28.738 -0.042 0.000 0.898 80 Q HN -0.385 7.733 8.270 -0.034 0.131 0.430 81 S N -4.012 111.653 115.700 -0.058 0.000 2.526 81 S HA 0.120 4.558 4.470 -0.054 0.000 0.247 81 S C -1.080 173.492 174.600 -0.047 0.000 1.076 81 S CA -0.289 57.874 58.200 -0.062 0.000 1.105 81 S CB 0.150 63.292 63.200 -0.095 0.000 0.793 81 S HN -0.869 7.403 8.310 -0.064 0.000 0.458 82 E N -0.548 119.631 120.200 -0.035 0.000 2.830 82 E HA 0.071 4.407 4.350 -0.024 0.000 0.333 82 E C -2.859 173.729 176.600 -0.019 0.000 0.974 82 E CA 0.902 57.287 56.400 -0.026 0.000 0.819 82 E CB 2.509 32.193 29.700 -0.025 0.000 1.293 82 E HN -0.788 7.461 8.360 -0.033 0.091 0.419 83 R N 3.711 124.202 120.500 -0.015 0.000 2.473 83 R HA 0.283 4.616 4.340 -0.011 0.000 0.303 83 R C -0.457 175.838 176.300 -0.009 0.000 1.002 83 R CA -1.094 55.000 56.100 -0.011 0.000 0.884 83 R CB 0.780 31.073 30.300 -0.011 0.000 1.173 83 R HN 0.380 8.641 8.270 -0.015 0.000 0.464 84 K N 3.799 124.195 120.400 -0.007 0.000 7.076 84 K HA -0.300 4.018 4.320 -0.004 0.000 0.574 84 K C -1.314 175.282 176.600 -0.005 0.000 2.583 84 K CA 0.792 57.076 56.287 -0.005 0.000 2.032 84 K CB 0.237 32.734 32.500 -0.005 0.000 2.232 84 K HN 0.334 8.579 8.250 -0.007 0.000 0.189 85 S N 0.568 116.266 115.700 -0.004 0.000 3.022 85 S HA 0.132 4.600 4.470 -0.004 0.000 0.247 85 S C -0.082 174.517 174.600 -0.002 0.000 0.845 85 S CA -0.452 57.746 58.200 -0.003 0.000 1.104 85 S CB 0.466 63.664 63.200 -0.003 0.000 1.228 85 S HN 0.192 8.500 8.310 -0.003 0.000 0.532 86 G N 1.341 110.139 108.800 -0.002 0.000 2.510 86 G HA2 0.312 4.271 3.960 -0.001 0.000 0.280 86 G HA3 0.312 4.271 3.960 -0.001 0.000 0.280 86 G C -1.869 173.030 174.900 -0.001 0.000 1.386 86 G CA -1.217 43.883 45.100 -0.001 0.000 1.047 86 G HN -0.486 7.802 8.290 -0.002 0.000 0.527 87 P HA 0.018 4.437 4.420 -0.001 0.000 0.266 87 P C -1.397 175.902 177.300 -0.001 0.000 1.419 87 P CA 0.263 63.362 63.100 -0.001 0.000 1.112 87 P CB -1.282 30.418 31.700 -0.001 0.000 1.438 88 S N 3.173 118.872 115.700 -0.002 0.000 2.564 88 S HA 0.153 4.622 4.470 -0.002 0.000 0.274 88 S C -0.497 174.102 174.600 -0.002 0.000 1.124 88 S CA -0.360 57.839 58.200 -0.002 0.000 0.869 88 S CB 1.698 64.897 63.200 -0.002 0.000 1.105 88 S HN -0.183 8.126 8.310 -0.002 0.000 0.472 89 S N 3.914 119.613 115.700 -0.002 0.000 2.485 89 S HA 0.206 4.675 4.470 -0.002 0.000 0.312 89 S C -0.517 174.081 174.600 -0.003 0.000 1.102 89 S CA -0.117 58.081 58.200 -0.002 0.000 1.066 89 S CB -0.477 62.722 63.200 -0.002 0.000 1.102 89 S HN 0.289 8.598 8.310 -0.002 0.000 0.519 90 G N 0.000 108.798 108.800 -0.003 0.000 5.446 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 90 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 90 G HN 0.000 8.288 8.290 -0.003 0.000 0.925