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 3df1_1_T DATA FIRST_RESID 2 DATA SEQUENCE NIKSAKKRAI QSEKARKHNA SRRSMMRTFI KKVYAAIEAG DKAAAQKAFN DATA SEQUENCE EMQPIVDRQA AKGLIHKNKA ARHKANLTAQ INKLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.511 175.510 0.001 0.000 1.280 2 N CA 0.000 53.051 53.050 0.001 0.000 0.885 2 N CB 0.000 38.488 38.487 0.001 0.000 1.341 3 I N 0.551 121.122 120.570 0.001 0.000 2.755 3 I HA 0.344 4.514 4.170 0.000 0.000 0.303 3 I C 0.195 176.312 176.117 0.000 0.000 1.168 3 I CA 0.457 61.758 61.300 0.001 0.000 1.588 3 I CB -0.729 37.272 38.000 0.000 0.000 1.509 3 I HN 0.242 nan 8.210 nan 0.000 0.734 4 K N 3.345 123.745 120.400 0.000 0.000 2.600 4 K HA 0.175 4.495 4.320 0.000 0.000 0.262 4 K C 0.635 177.235 176.600 0.000 0.000 0.935 4 K CA 0.234 56.522 56.287 0.000 0.000 0.866 4 K CB 2.141 34.641 32.500 0.000 0.000 1.354 4 K HN 0.482 nan 8.250 nan 0.000 0.419 5 S N 0.836 116.536 115.700 -0.000 0.000 2.400 5 S HA -0.167 4.303 4.470 0.000 0.000 0.232 5 S C 1.595 176.195 174.600 -0.000 0.000 1.025 5 S CA 1.371 59.571 58.200 -0.000 0.000 0.993 5 S CB -0.162 63.037 63.200 -0.000 0.000 0.808 5 S HN 0.593 nan 8.310 nan 0.000 0.478 6 A N 2.180 125.000 122.820 -0.000 0.000 2.248 6 A HA 0.073 4.393 4.320 0.000 0.000 0.210 6 A C 2.003 179.587 177.584 0.000 0.000 1.174 6 A CA 1.115 53.152 52.037 -0.000 0.000 0.750 6 A CB -0.777 18.223 19.000 -0.000 0.000 0.780 6 A HN 0.710 nan 8.150 nan 0.000 0.478 7 K N 1.063 121.463 120.400 0.000 0.000 2.107 7 K HA -0.313 4.007 4.320 0.000 0.000 0.211 7 K C 1.919 178.519 176.600 0.001 0.000 1.049 7 K CA 2.142 58.430 56.287 0.001 0.000 0.927 7 K CB -0.346 32.155 32.500 0.001 0.000 0.714 7 K HN 0.414 nan 8.250 nan 0.000 0.452 8 K N 0.673 121.073 120.400 0.000 0.000 2.163 8 K HA -0.283 4.038 4.320 0.000 0.000 0.210 8 K C 2.210 178.811 176.600 0.001 0.000 1.048 8 K CA 2.048 58.335 56.287 0.000 0.000 0.928 8 K CB -0.184 32.315 32.500 -0.001 0.000 0.716 8 K HN 0.121 nan 8.250 nan 0.000 0.459 9 R N 0.259 120.760 120.500 0.001 0.000 2.113 9 R HA -0.175 4.165 4.340 0.000 0.000 0.244 9 R C 2.081 178.382 176.300 0.002 0.000 1.142 9 R CA 1.842 57.943 56.100 0.001 0.000 0.953 9 R CB -0.793 29.508 30.300 0.001 0.000 0.860 9 R HN 0.406 nan 8.270 nan 0.000 0.438 10 A N 0.371 123.192 122.820 0.003 0.000 1.903 10 A HA -0.220 4.100 4.320 0.000 0.000 0.219 10 A C 2.217 179.804 177.584 0.005 0.000 1.191 10 A CA 2.102 54.141 52.037 0.004 0.000 0.638 10 A CB -0.743 18.259 19.000 0.003 0.000 0.823 10 A HN 0.403 nan 8.150 nan 0.000 0.451 11 I N -1.331 119.241 120.570 0.004 0.000 2.286 11 I HA -0.250 3.920 4.170 0.000 0.000 0.245 11 I C 2.762 178.882 176.117 0.005 0.000 1.104 11 I CA 1.566 62.869 61.300 0.005 0.000 1.397 11 I CB -0.599 37.403 38.000 0.003 0.000 1.072 11 I HN 0.489 nan 8.210 nan 0.000 0.417 12 Q N 1.284 121.085 119.800 0.002 0.000 2.077 12 Q HA -0.278 4.062 4.340 0.000 0.000 0.206 12 Q C 2.405 178.407 176.000 0.004 0.000 0.989 12 Q CA 2.971 58.774 55.803 0.000 0.000 0.853 12 Q CB -0.080 28.657 28.738 -0.002 0.000 0.907 12 Q HN 0.606 nan 8.270 nan 0.000 0.418 13 S N -0.143 115.561 115.700 0.007 0.000 2.370 13 S HA -0.221 4.249 4.470 0.000 0.000 0.226 13 S C 1.806 176.416 174.600 0.017 0.000 1.033 13 S CA 1.274 59.481 58.200 0.011 0.000 1.011 13 S CB -0.456 62.750 63.200 0.011 0.000 0.852 13 S HN 0.355 nan 8.310 nan 0.000 0.457 14 E N 1.678 121.887 120.200 0.016 0.000 2.049 14 E HA -0.126 4.224 4.350 0.000 0.000 0.198 14 E C 2.174 178.791 176.600 0.029 0.000 1.007 14 E CA 1.121 57.534 56.400 0.020 0.000 0.809 14 E CB -0.322 29.387 29.700 0.016 0.000 0.749 14 E HN 0.452 nan 8.360 nan 0.000 0.450 15 K N 0.147 120.560 120.400 0.022 0.000 2.074 15 K HA -0.139 4.181 4.320 0.000 0.000 0.209 15 K C 2.000 178.627 176.600 0.045 0.000 1.048 15 K CA 1.236 57.538 56.287 0.026 0.000 0.926 15 K CB -0.462 32.039 32.500 0.002 0.000 0.713 15 K HN 0.135 nan 8.250 nan 0.000 0.444 16 A N 1.432 124.272 122.820 0.034 0.000 1.897 16 A HA -0.139 4.182 4.320 0.000 0.000 0.215 16 A C 2.274 179.911 177.584 0.089 0.000 1.181 16 A CA 1.079 53.148 52.037 0.053 0.000 0.620 16 A CB -0.346 18.671 19.000 0.029 0.000 0.821 16 A HN 0.138 nan 8.150 nan 0.000 0.443 17 R N 0.605 121.140 120.500 0.059 0.000 2.088 17 R HA -0.158 4.182 4.340 0.000 0.000 0.232 17 R C 1.943 178.278 176.300 0.058 0.000 1.136 17 R CA 2.173 58.303 56.100 0.051 0.000 0.926 17 R CB -0.581 29.738 30.300 0.033 0.000 0.837 17 R HN 0.575 nan 8.270 nan 0.000 0.429 18 K N -0.656 119.780 120.400 0.059 0.000 2.113 18 K HA -0.221 4.099 4.320 0.000 0.000 0.208 18 K C 2.235 178.875 176.600 0.067 0.000 1.047 18 K CA 1.549 57.867 56.287 0.053 0.000 0.928 18 K CB -0.468 32.063 32.500 0.052 0.000 0.716 18 K HN 0.461 nan 8.250 nan 0.000 0.446 19 H N 1.247 120.323 119.070 0.009 0.000 2.294 19 H HA -0.028 4.528 4.556 0.000 0.000 0.306 19 H C 1.731 177.066 175.328 0.011 0.000 1.065 19 H CA 1.495 57.549 56.048 0.009 0.000 1.343 19 H CB 0.148 29.915 29.762 0.008 0.000 1.396 19 H HN 0.107 nan 8.280 nan 0.000 0.506 20 N N 0.710 119.494 118.700 0.140 0.000 2.060 20 N HA -0.184 4.557 4.740 0.000 0.000 0.195 20 N C 2.057 177.566 175.510 -0.001 0.000 1.028 20 N CA 1.892 54.986 53.050 0.073 0.000 0.861 20 N CB -0.614 37.922 38.487 0.082 0.000 1.029 20 N HN 0.448 nan 8.380 nan 0.000 0.428 21 A N 0.531 123.353 122.820 0.004 0.000 1.852 21 A HA -0.270 4.051 4.320 0.000 0.000 0.217 21 A C 2.382 179.948 177.584 -0.031 0.000 1.215 21 A CA 3.091 55.124 52.037 -0.006 0.000 0.641 21 A CB -1.539 17.462 19.000 0.001 0.000 0.838 21 A HN 0.497 nan 8.150 nan 0.000 0.450 22 S N 0.220 115.885 115.700 -0.059 0.000 2.378 22 S HA -0.329 4.142 4.470 0.000 0.000 0.229 22 S C 1.988 176.541 174.600 -0.078 0.000 1.052 22 S CA 1.744 59.899 58.200 -0.075 0.000 1.084 22 S CB -0.709 62.423 63.200 -0.114 0.000 0.950 22 S HN 0.584 nan 8.310 nan 0.000 0.440 23 R N 1.470 121.890 120.500 -0.133 0.000 2.083 23 R HA 0.059 4.399 4.340 0.000 0.000 0.237 23 R C 2.579 178.865 176.300 -0.023 0.000 1.137 23 R CA 1.428 57.472 56.100 -0.093 0.000 0.951 23 R CB -1.089 29.136 30.300 -0.124 0.000 0.851 23 R HN 0.540 nan 8.270 nan 0.000 0.434 24 R N 0.775 121.267 120.500 -0.014 0.000 2.097 24 R HA -0.113 4.227 4.340 0.000 0.000 0.236 24 R C 2.379 178.695 176.300 0.026 0.000 1.135 24 R CA 2.151 58.259 56.100 0.014 0.000 0.934 24 R CB -0.156 30.153 30.300 0.015 0.000 0.846 24 R HN 0.185 nan 8.270 nan 0.000 0.431 25 S N 0.901 116.609 115.700 0.014 0.000 2.359 25 S HA -0.241 4.229 4.470 0.000 0.000 0.223 25 S C 1.823 176.444 174.600 0.036 0.000 1.039 25 S CA 1.647 59.858 58.200 0.018 0.000 1.042 25 S CB -0.371 62.830 63.200 0.002 0.000 0.915 25 S HN 0.367 nan 8.310 nan 0.000 0.439 26 M N 1.597 121.225 119.600 0.046 0.000 2.082 26 M HA -0.165 4.315 4.480 0.000 0.000 0.258 26 M C 2.185 178.602 176.300 0.195 0.000 1.071 26 M CA 1.902 57.269 55.300 0.111 0.000 1.103 26 M CB -0.940 31.735 32.600 0.125 0.000 1.307 26 M HN 0.451 nan 8.290 nan 0.000 0.409 27 M N 0.186 119.868 119.600 0.137 0.000 2.073 27 M HA -0.294 4.186 4.480 0.000 0.000 0.258 27 M C 2.040 178.416 176.300 0.127 0.000 1.070 27 M CA 1.925 57.300 55.300 0.125 0.000 1.103 27 M CB -0.461 32.178 32.600 0.066 0.000 1.321 27 M HN 0.294 nan 8.290 nan 0.000 0.405 28 R N 0.221 120.779 120.500 0.096 0.000 2.094 28 R HA -0.175 4.165 4.340 0.000 0.000 0.239 28 R C 2.261 178.600 176.300 0.066 0.000 1.137 28 R CA 2.416 58.564 56.100 0.080 0.000 0.943 28 R CB -1.840 28.496 30.300 0.060 0.000 0.850 28 R HN 0.666 nan 8.270 nan 0.000 0.433 29 T N -0.889 113.694 114.554 0.049 0.000 2.720 29 T HA -0.141 4.209 4.350 0.000 0.000 0.268 29 T C 2.015 176.703 174.700 -0.020 0.000 1.037 29 T CA 1.200 63.295 62.100 -0.008 0.000 1.144 29 T CB -0.624 68.194 68.868 -0.083 0.000 0.864 29 T HN 0.108 nan 8.240 nan 0.000 0.444 30 F N 1.407 121.351 119.950 -0.011 0.000 2.171 30 F HA 0.128 4.655 4.527 0.000 0.000 0.300 30 F C 2.254 178.035 175.800 -0.031 0.000 1.090 30 F CA 0.910 58.895 58.000 -0.024 0.000 1.293 30 F CB -0.387 38.587 39.000 -0.044 0.000 1.013 30 F HN 0.114 nan 8.300 nan 0.000 0.486 31 I N -0.285 120.368 120.570 0.138 0.000 2.394 31 I HA -0.286 3.884 4.170 0.000 0.000 0.251 31 I C 2.129 178.289 176.117 0.073 0.000 1.136 31 I CA 1.206 62.522 61.300 0.027 0.000 1.425 31 I CB -0.483 37.448 38.000 -0.115 0.000 1.079 31 I HN 0.064 nan 8.210 nan 0.000 0.425 32 K N 0.969 121.438 120.400 0.114 0.000 2.063 32 K HA -0.165 4.155 4.320 0.000 0.000 0.208 32 K C 2.034 178.778 176.600 0.241 0.000 1.048 32 K CA 1.024 57.468 56.287 0.261 0.000 0.928 32 K CB -0.175 32.473 32.500 0.247 0.000 0.713 32 K HN 0.197 nan 8.250 nan 0.000 0.442 33 K N 0.778 121.226 120.400 0.080 0.000 2.144 33 K HA -0.192 4.128 4.320 0.000 0.000 0.209 33 K C 2.110 178.683 176.600 -0.046 0.000 1.047 33 K CA 1.328 57.603 56.287 -0.020 0.000 0.927 33 K CB -0.673 31.834 32.500 0.011 0.000 0.716 33 K HN 0.059 nan 8.250 nan 0.000 0.454 34 V N 1.199 121.137 119.914 0.040 0.000 2.295 34 V HA -0.272 3.848 4.120 0.000 0.000 0.246 34 V C 2.344 178.455 176.094 0.029 0.000 1.049 34 V CA 2.007 64.340 62.300 0.054 0.000 1.024 34 V CB -0.942 30.946 31.823 0.109 0.000 0.648 34 V HN 0.320 nan 8.190 nan 0.000 0.447 35 Y N 2.119 122.431 120.300 0.021 0.000 2.128 35 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 35 Y C 2.358 178.265 175.900 0.012 0.000 1.154 35 Y CA 1.521 59.631 58.100 0.016 0.000 1.149 35 Y CB -1.228 37.239 38.460 0.011 0.000 0.976 35 Y HN 0.083 nan 8.280 nan 0.000 0.505 36 A N 1.785 123.903 122.820 -1.170 0.000 1.851 36 A HA -0.113 4.207 4.320 0.000 0.000 0.216 36 A C 2.606 179.978 177.584 -0.354 0.000 1.195 36 A CA 2.684 54.154 52.037 -0.946 0.000 0.622 36 A CB -1.712 16.819 19.000 -0.783 0.000 0.831 36 A HN 0.813 nan 8.150 nan 0.000 0.444 37 A N -0.059 122.625 122.820 -0.228 0.000 1.859 37 A HA -0.165 4.155 4.320 0.000 0.000 0.217 37 A C 2.107 179.648 177.584 -0.071 0.000 1.198 37 A CA 1.920 53.892 52.037 -0.108 0.000 0.629 37 A CB -0.676 18.290 19.000 -0.056 0.000 0.830 37 A HN 0.439 nan 8.150 nan 0.000 0.446 38 I N -0.241 120.302 120.570 -0.046 0.000 2.099 38 I HA -0.227 3.943 4.170 0.000 0.000 0.239 38 I C 2.588 178.702 176.117 -0.004 0.000 1.066 38 I CA 1.971 63.266 61.300 -0.008 0.000 1.324 38 I CB -1.389 36.627 38.000 0.028 0.000 1.037 38 I HN 0.568 nan 8.210 nan 0.000 0.401 39 E N 1.028 121.231 120.200 0.005 0.000 2.038 39 E HA -0.225 4.126 4.350 0.000 0.000 0.195 39 E C 2.014 178.613 176.600 -0.002 0.000 1.000 39 E CA 1.780 58.199 56.400 0.031 0.000 0.803 39 E CB 0.015 29.777 29.700 0.102 0.000 0.750 39 E HN 0.424 nan 8.360 nan 0.000 0.448 40 A N 0.424 123.217 122.820 -0.045 0.000 2.239 40 A HA 0.163 4.483 4.320 0.000 0.000 0.209 40 A C 1.018 178.583 177.584 -0.031 0.000 1.171 40 A CA 1.085 53.097 52.037 -0.042 0.000 0.768 40 A CB -0.687 18.269 19.000 -0.073 0.000 0.790 40 A HN 0.420 nan 8.150 nan 0.000 0.478 41 G N -0.558 108.226 108.800 -0.027 0.000 3.341 41 G HA2 0.014 3.974 3.960 0.000 0.000 0.374 41 G HA3 0.014 3.974 3.960 0.000 0.000 0.374 41 G C -0.555 174.330 174.900 -0.024 0.000 0.885 41 G CA 0.204 45.292 45.100 -0.019 0.000 0.740 41 G HN 0.639 nan 8.290 nan 0.000 0.390 42 D N 2.580 122.966 120.400 -0.023 0.000 3.198 42 D HA 0.007 4.647 4.640 0.000 0.000 0.237 42 D C 1.678 177.968 176.300 -0.017 0.000 1.468 42 D CA -0.000 53.987 54.000 -0.021 0.000 0.948 42 D CB -0.184 40.599 40.800 -0.029 0.000 1.479 42 D HN 0.517 nan 8.370 nan 0.000 0.611 43 K N 0.289 120.680 120.400 -0.015 0.000 2.293 43 K HA -0.161 4.159 4.320 0.000 0.000 0.204 43 K C 1.279 177.872 176.600 -0.011 0.000 1.045 43 K CA 1.241 57.519 56.287 -0.016 0.000 0.933 43 K CB -0.541 31.948 32.500 -0.019 0.000 0.736 43 K HN 0.220 nan 8.250 nan 0.000 0.463 44 A N 1.961 124.776 122.820 -0.008 0.000 1.824 44 A HA 0.158 4.478 4.320 0.000 0.000 0.215 44 A C 2.625 180.212 177.584 0.006 0.000 1.244 44 A CA 2.048 54.084 52.037 -0.002 0.000 0.604 44 A CB -1.228 17.770 19.000 -0.004 0.000 0.900 44 A HN 0.444 nan 8.150 nan 0.000 0.455 45 A N -0.319 122.502 122.820 0.002 0.000 1.986 45 A HA 0.093 4.413 4.320 0.000 0.000 0.220 45 A C 2.439 180.036 177.584 0.021 0.000 1.171 45 A CA 2.380 54.421 52.037 0.007 0.000 0.640 45 A CB -1.131 17.863 19.000 -0.010 0.000 0.811 45 A HN 1.154 nan 8.150 nan 0.000 0.451 46 A N -0.698 122.130 122.820 0.013 0.000 1.842 46 A HA -0.275 4.045 4.320 0.000 0.000 0.217 46 A C 2.141 179.767 177.584 0.070 0.000 1.206 46 A CA 1.795 53.849 52.037 0.029 0.000 0.630 46 A CB -0.811 18.192 19.000 0.005 0.000 0.839 46 A HN 0.606 nan 8.150 nan 0.000 0.447 47 Q N -0.925 118.900 119.800 0.041 0.000 2.096 47 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 47 Q C 2.227 178.302 176.000 0.125 0.000 0.982 47 Q CA 1.991 57.830 55.803 0.060 0.000 0.850 47 Q CB -0.242 28.500 28.738 0.007 0.000 0.901 47 Q HN 0.628 nan 8.270 nan 0.000 0.422 48 K N 1.017 121.464 120.400 0.079 0.000 2.020 48 K HA -0.185 4.135 4.320 0.000 0.000 0.212 48 K C 1.802 178.458 176.600 0.094 0.000 1.050 48 K CA 1.807 58.138 56.287 0.073 0.000 0.929 48 K CB -0.525 32.003 32.500 0.045 0.000 0.714 48 K HN 0.172 nan 8.250 nan 0.000 0.443 49 A N -0.513 122.367 122.820 0.099 0.000 2.067 49 A HA -0.042 4.278 4.320 0.000 0.000 0.219 49 A C 2.088 179.742 177.584 0.116 0.000 1.158 49 A CA 1.186 53.286 52.037 0.105 0.000 0.661 49 A CB -0.780 18.274 19.000 0.089 0.000 0.801 49 A HN 0.505 nan 8.150 nan 0.000 0.452 50 F N 2.513 122.469 119.950 0.010 0.000 2.039 50 F HA -0.228 4.299 4.527 0.000 0.000 0.294 50 F C 1.869 177.663 175.800 -0.011 0.000 1.130 50 F CA 2.222 60.221 58.000 -0.000 0.000 1.189 50 F CB -0.419 38.580 39.000 -0.003 0.000 0.983 50 F HN 0.394 nan 8.300 nan 0.000 0.471 51 N N 0.261 119.052 118.700 0.151 0.000 2.585 51 N HA -0.184 4.556 4.740 0.000 0.000 0.188 51 N C 1.455 176.915 175.510 -0.082 0.000 1.102 51 N CA 1.032 54.089 53.050 0.010 0.000 0.920 51 N CB -0.811 37.749 38.487 0.121 0.000 0.963 51 N HN 0.630 nan 8.380 nan 0.000 0.447 52 E N 0.805 120.966 120.200 -0.065 0.000 2.299 52 E HA -0.120 4.230 4.350 0.000 0.000 0.193 52 E C 1.272 177.748 176.600 -0.207 0.000 0.998 52 E CA 0.971 57.324 56.400 -0.078 0.000 0.851 52 E CB 0.079 29.797 29.700 0.030 0.000 0.795 52 E HN 0.632 nan 8.360 nan 0.000 0.492 53 M N -1.362 118.093 119.600 -0.242 0.000 2.296 53 M HA 0.197 4.677 4.480 0.000 0.000 0.291 53 M C 1.941 178.040 176.300 -0.335 0.000 1.013 53 M CA 0.200 55.317 55.300 -0.306 0.000 1.089 53 M CB 0.209 32.708 32.600 -0.168 0.000 1.677 53 M HN -0.143 nan 8.290 nan 0.000 0.584 54 Q N 2.416 121.955 119.800 -0.435 0.000 2.118 54 Q HA -0.154 4.186 4.340 0.000 0.000 0.211 54 Q C -0.765 175.088 176.000 -0.244 0.000 0.998 54 Q CA 2.841 58.386 55.803 -0.430 0.000 0.872 54 Q CB -1.206 27.264 28.738 -0.447 0.000 0.925 54 Q HN 0.454 nan 8.270 nan 0.000 0.414 55 P HA -0.130 nan 4.420 nan 0.000 0.216 55 P C 1.411 178.613 177.300 -0.164 0.000 1.153 55 P CA 1.253 64.260 63.100 -0.156 0.000 0.844 55 P CB -0.199 31.415 31.700 -0.143 0.000 0.787 56 I N 0.548 120.986 120.570 -0.221 0.000 2.118 56 I HA -0.245 3.925 4.170 0.000 0.000 0.241 56 I C 2.714 178.749 176.117 -0.136 0.000 1.070 56 I CA 1.904 63.074 61.300 -0.216 0.000 1.327 56 I CB -1.267 36.533 38.000 -0.333 0.000 1.034 56 I HN -0.136 nan 8.210 nan 0.000 0.405 57 V N -0.885 118.953 119.914 -0.127 0.000 2.261 57 V HA -0.258 3.862 4.120 0.000 0.000 0.246 57 V C 2.073 178.132 176.094 -0.059 0.000 1.047 57 V CA 2.049 64.312 62.300 -0.062 0.000 1.015 57 V CB -1.039 30.758 31.823 -0.044 0.000 0.642 57 V HN 0.323 nan 8.190 nan 0.000 0.446 58 D N 0.503 120.856 120.400 -0.078 0.000 2.106 58 D HA -0.234 4.406 4.640 0.000 0.000 0.191 58 D C 2.290 178.539 176.300 -0.084 0.000 0.997 58 D CA 2.374 56.333 54.000 -0.067 0.000 0.834 58 D CB -0.349 40.412 40.800 -0.066 0.000 0.956 58 D HN 0.555 nan 8.370 nan 0.000 0.448 59 R N 0.609 121.056 120.500 -0.088 0.000 2.070 59 R HA -0.152 4.188 4.340 0.000 0.000 0.232 59 R C 1.981 178.225 176.300 -0.094 0.000 1.138 59 R CA 1.266 57.313 56.100 -0.088 0.000 0.936 59 R CB -0.101 30.151 30.300 -0.081 0.000 0.839 59 R HN 0.033 nan 8.270 nan 0.000 0.429 60 Q N -0.180 119.575 119.800 -0.076 0.000 2.449 60 Q HA -0.134 4.206 4.340 0.000 0.000 0.214 60 Q C 1.556 177.506 176.000 -0.082 0.000 0.986 60 Q CA 1.536 57.304 55.803 -0.058 0.000 0.893 60 Q CB -0.035 28.685 28.738 -0.031 0.000 0.940 60 Q HN 0.528 nan 8.270 nan 0.000 0.477 61 A N -0.078 122.665 122.820 -0.129 0.000 1.944 61 A HA 0.287 4.607 4.320 0.000 0.000 0.207 61 A C 2.245 179.488 177.584 -0.568 0.000 1.265 61 A CA 0.859 52.767 52.037 -0.215 0.000 0.712 61 A CB -0.572 18.361 19.000 -0.111 0.000 0.915 61 A HN 0.279 nan 8.150 nan 0.000 0.470 62 A N -0.348 122.230 122.820 -0.403 0.000 2.009 62 A HA -0.166 4.155 4.320 0.000 0.000 0.222 62 A C 1.259 178.585 177.584 -0.430 0.000 1.175 62 A CA 1.700 53.490 52.037 -0.412 0.000 0.651 62 A CB -0.265 18.638 19.000 -0.163 0.000 0.815 62 A HN 0.218 nan 8.150 nan 0.000 0.459 63 K N -0.310 119.914 120.400 -0.293 0.000 2.901 63 K HA 0.408 4.728 4.320 0.000 0.000 0.199 63 K C 0.824 177.396 176.600 -0.047 0.000 1.140 63 K CA 0.474 56.694 56.287 -0.113 0.000 1.030 63 K CB -0.254 32.220 32.500 -0.043 0.000 1.437 63 K HN 0.633 nan 8.250 nan 0.000 0.552 64 G N 1.247 110.064 108.800 0.028 0.000 2.550 64 G HA2 -0.388 3.572 3.960 0.000 0.000 0.277 64 G HA3 -0.388 3.572 3.960 0.000 0.000 0.277 64 G C 0.492 175.439 174.900 0.079 0.000 1.190 64 G CA 0.210 45.426 45.100 0.193 0.000 0.971 64 G HN 0.471 nan 8.290 nan 0.000 0.559 65 L N -2.409 118.859 121.223 0.075 0.000 3.640 65 L HA -0.299 4.041 4.340 0.000 0.000 0.053 65 L C 1.907 178.810 176.870 0.055 0.000 4.284 65 L CA 4.070 58.942 54.840 0.053 0.000 0.728 65 L CB -1.731 40.347 42.059 0.032 0.000 3.467 65 L HN 1.412 nan 8.230 nan 0.000 0.808 66 I N -1.362 119.235 120.570 0.044 0.000 2.726 66 I HA 0.196 4.366 4.170 0.000 0.000 0.243 66 I C 1.484 177.668 176.117 0.112 0.000 1.082 66 I CA 1.428 62.758 61.300 0.050 0.000 1.447 66 I CB -0.276 37.741 38.000 0.028 0.000 1.250 66 I HN 0.648 nan 8.210 nan 0.000 0.453 67 H N 1.583 120.655 119.070 0.004 0.000 1.458 67 H HA -0.237 4.319 4.556 0.000 0.000 0.093 67 H C 0.386 175.712 175.328 -0.003 0.000 2.098 67 H CA 1.123 57.172 56.048 0.002 0.000 1.898 67 H CB -0.264 29.499 29.762 0.002 0.000 2.253 67 H HN 0.149 nan 8.280 nan 0.000 0.960 68 K N -1.615 118.941 120.400 0.260 0.000 1.394 68 K HA -0.226 4.094 4.320 0.000 0.000 0.710 68 K C 1.235 177.881 176.600 0.077 0.000 1.860 68 K CA 1.026 57.372 56.287 0.098 0.000 1.178 68 K CB -1.202 31.322 32.500 0.040 0.000 2.111 68 K HN 0.776 nan 8.250 nan 0.000 0.526 69 N N 1.300 120.024 118.700 0.039 0.000 2.364 69 N HA -0.166 4.574 4.740 0.000 0.000 0.183 69 N C 1.633 177.155 175.510 0.020 0.000 1.022 69 N CA 1.405 54.473 53.050 0.031 0.000 0.883 69 N CB -0.113 38.385 38.487 0.018 0.000 0.965 69 N HN 0.362 nan 8.380 nan 0.000 0.438 70 K N 1.873 122.271 120.400 -0.002 0.000 2.031 70 K HA -0.273 4.047 4.320 0.000 0.000 0.228 70 K C 1.912 178.497 176.600 -0.025 0.000 1.050 70 K CA 2.229 58.481 56.287 -0.059 0.000 0.980 70 K CB -0.874 31.591 32.500 -0.057 0.000 0.738 70 K HN 0.156 nan 8.250 nan 0.000 0.451 71 A N 0.062 122.905 122.820 0.039 0.000 1.865 71 A HA -0.100 4.220 4.320 0.000 0.000 0.217 71 A C 2.401 180.050 177.584 0.109 0.000 1.191 71 A CA 2.843 54.939 52.037 0.098 0.000 0.623 71 A CB -1.409 17.620 19.000 0.049 0.000 0.826 71 A HN 0.584 nan 8.150 nan 0.000 0.444 72 A N 0.932 123.797 122.820 0.074 0.000 1.859 72 A HA -0.276 4.044 4.320 0.000 0.000 0.218 72 A C 2.245 179.891 177.584 0.103 0.000 1.209 72 A CA 2.668 54.752 52.037 0.078 0.000 0.639 72 A CB -0.775 18.259 19.000 0.058 0.000 0.835 72 A HN 0.751 nan 8.150 nan 0.000 0.450 73 R N -1.395 119.156 120.500 0.085 0.000 2.120 73 R HA -0.163 4.177 4.340 0.000 0.000 0.234 73 R C 2.028 178.425 176.300 0.161 0.000 1.123 73 R CA 1.869 58.025 56.100 0.092 0.000 0.975 73 R CB -0.979 29.351 30.300 0.049 0.000 0.866 73 R HN 0.769 nan 8.270 nan 0.000 0.446 74 H N 0.333 119.436 119.070 0.055 0.000 2.457 74 H HA -0.069 4.487 4.556 0.000 0.000 0.297 74 H C 1.327 176.716 175.328 0.102 0.000 1.092 74 H CA 1.468 57.553 56.048 0.061 0.000 1.309 74 H CB 0.295 30.079 29.762 0.037 0.000 1.382 74 H HN 0.317 nan 8.280 nan 0.000 0.535 75 K N -0.048 120.492 120.400 0.235 0.000 2.056 75 K HA 0.072 4.393 4.320 0.000 0.000 0.205 75 K C 2.400 179.165 176.600 0.274 0.000 1.035 75 K CA 0.609 57.071 56.287 0.290 0.000 0.955 75 K CB -0.093 32.557 32.500 0.250 0.000 0.769 75 K HN 0.119 nan 8.250 nan 0.000 0.447 76 A N 3.081 126.008 122.820 0.178 0.000 1.883 76 A HA -0.397 3.923 4.320 0.000 0.000 0.222 76 A C 1.888 179.523 177.584 0.085 0.000 1.339 76 A CA 2.994 55.096 52.037 0.109 0.000 0.692 76 A CB -1.619 17.430 19.000 0.082 0.000 0.845 76 A HN 0.581 nan 8.150 nan 0.000 0.467 77 N N 0.779 119.537 118.700 0.096 0.000 2.060 77 N HA -0.199 4.541 4.740 0.000 0.000 0.195 77 N C 1.468 177.019 175.510 0.069 0.000 1.028 77 N CA 2.261 55.358 53.050 0.078 0.000 0.861 77 N CB -1.051 37.493 38.487 0.094 0.000 1.029 77 N HN 0.576 nan 8.380 nan 0.000 0.428 78 L N -0.072 121.220 121.223 0.114 0.000 1.970 78 L HA -0.190 4.150 4.340 0.000 0.000 0.212 78 L C 2.395 179.242 176.870 -0.039 0.000 1.071 78 L CA 2.046 56.949 54.840 0.105 0.000 0.751 78 L CB -1.241 40.992 42.059 0.290 0.000 0.889 78 L HN 0.271 nan 8.230 nan 0.000 0.432 79 T N 0.097 114.558 114.554 -0.154 0.000 2.635 79 T HA -0.268 4.082 4.350 0.000 0.000 0.267 79 T C 1.928 176.539 174.700 -0.148 0.000 1.040 79 T CA 1.597 63.510 62.100 -0.313 0.000 1.156 79 T CB -0.448 68.233 68.868 -0.312 0.000 0.863 79 T HN 0.478 nan 8.240 nan 0.000 0.430 80 A N 0.924 123.701 122.820 -0.071 0.000 2.076 80 A HA -0.177 4.143 4.320 0.000 0.000 0.220 80 A C 2.230 179.796 177.584 -0.031 0.000 1.160 80 A CA 1.517 53.530 52.037 -0.039 0.000 0.653 80 A CB -0.510 18.484 19.000 -0.010 0.000 0.801 80 A HN 0.599 nan 8.150 nan 0.000 0.455 81 Q N -0.931 118.852 119.800 -0.028 0.000 2.259 81 Q HA 0.108 4.448 4.340 0.000 0.000 0.201 81 Q C 1.801 177.784 176.000 -0.028 0.000 0.938 81 Q CA 0.900 56.695 55.803 -0.013 0.000 0.872 81 Q CB -0.145 28.601 28.738 0.014 0.000 0.971 81 Q HN 0.938 nan 8.270 nan 0.000 0.494 82 I N -1.265 119.269 120.570 -0.059 0.000 3.528 82 I HA -0.023 4.147 4.170 0.000 0.000 0.298 82 I C 0.669 176.744 176.117 -0.070 0.000 1.281 82 I CA 0.405 61.664 61.300 -0.068 0.000 1.269 82 I CB -0.059 37.872 38.000 -0.115 0.000 1.013 82 I HN -0.004 nan 8.210 nan 0.000 0.512 83 N N 1.750 120.414 118.700 -0.060 0.000 2.684 83 N HA 0.062 4.802 4.740 0.000 0.000 0.220 83 N C 0.554 176.045 175.510 -0.031 0.000 1.037 83 N CA 0.448 53.468 53.050 -0.051 0.000 0.975 83 N CB -0.076 38.378 38.487 -0.055 0.000 1.426 83 N HN 0.130 nan 8.380 nan 0.000 0.450 84 K N 2.355 122.740 120.400 -0.024 0.000 3.233 84 K HA 0.162 4.482 4.320 0.000 0.000 0.283 84 K C 1.077 177.671 176.600 -0.010 0.000 1.209 84 K CA 0.009 56.287 56.287 -0.015 0.000 1.197 84 K CB -0.700 31.794 32.500 -0.010 0.000 1.431 84 K HN 0.395 nan 8.250 nan 0.000 0.326 85 L N -4.747 116.468 121.223 -0.013 0.000 2.718 85 L HA 0.655 4.995 4.340 0.000 0.000 0.247 85 L C 0.325 177.189 176.870 -0.010 0.000 1.028 85 L CA -0.370 54.465 54.840 -0.009 0.000 1.031 85 L CB 0.476 42.529 42.059 -0.009 0.000 1.910 85 L HN 0.009 nan 8.230 nan 0.000 0.526 86 A N 0.000 122.812 122.820 -0.014 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 86 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486