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 1mo1_1_D DATA FIRST_RESID 2 DATA SEQUENCE VQQKVEVRLK TGLQARPAAL FVQEANRFTS DVFLEKDGKK VNAKSIXGLX DATA SEQUENCE SLAVSTGTEV TLIAQGEDEQ EALEKLAAYV QEEVLQ 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.095 176.094 0.002 0.000 1.182 2 V CA 0.000 62.301 62.300 0.001 0.000 1.235 2 V CB 0.000 31.824 31.823 0.001 0.000 1.184 3 Q N 1.878 121.679 119.800 0.002 0.000 2.421 3 Q HA 0.766 5.106 4.340 -0.000 0.000 0.280 3 Q C -1.457 174.544 176.000 0.002 0.000 1.085 3 Q CA -0.696 55.108 55.803 0.002 0.000 0.807 3 Q CB 3.381 32.120 28.738 0.002 0.000 1.405 3 Q HN 0.890 nan 8.270 nan 0.000 0.419 4 Q N 1.267 121.068 119.800 0.002 0.000 2.295 4 Q HA 0.290 4.630 4.340 -0.000 0.000 0.268 4 Q C -1.830 174.171 176.000 0.002 0.000 1.010 4 Q CA -0.543 55.261 55.803 0.002 0.000 0.856 4 Q CB 2.264 31.003 28.738 0.002 0.000 1.349 4 Q HN 0.473 nan 8.270 nan 0.000 0.412 5 K N 3.051 123.452 120.400 0.002 0.000 2.297 5 K HA 0.438 4.758 4.320 -0.000 0.000 0.286 5 K C -0.671 175.930 176.600 0.002 0.000 1.053 5 K CA -0.313 55.975 56.287 0.002 0.000 0.940 5 K CB 0.696 33.197 32.500 0.002 0.000 1.019 5 K HN 0.455 nan 8.250 nan 0.000 0.475 6 V N 0.462 120.377 119.914 0.002 0.000 3.040 6 V HA 0.476 4.596 4.120 -0.000 0.000 0.312 6 V C -0.746 175.349 176.094 0.003 0.000 1.115 6 V CA -1.106 61.195 62.300 0.002 0.000 0.998 6 V CB 1.696 33.520 31.823 0.002 0.000 1.042 6 V HN 0.879 nan 8.190 nan 0.000 0.433 7 E N 1.536 121.737 120.200 0.003 0.000 2.227 7 E HA 0.510 4.860 4.350 -0.000 0.000 0.282 7 E C -1.081 175.521 176.600 0.003 0.000 1.015 7 E CA -0.702 55.700 56.400 0.003 0.000 0.823 7 E CB 1.882 31.583 29.700 0.002 0.000 1.081 7 E HN 0.704 nan 8.360 nan 0.000 0.396 8 V N 6.673 126.589 119.914 0.004 0.000 2.405 8 V HA 0.132 4.252 4.120 -0.000 0.000 0.264 8 V C 1.141 177.238 176.094 0.004 0.000 1.048 8 V CA 0.165 62.468 62.300 0.004 0.000 0.966 8 V CB 0.585 32.411 31.823 0.005 0.000 1.015 8 V HN 0.745 nan 8.190 nan 0.000 0.477 9 R N 3.321 123.823 120.500 0.004 0.000 2.362 9 R HA 0.321 4.661 4.340 -0.000 0.000 0.227 9 R C 0.220 176.523 176.300 0.005 0.000 0.905 9 R CA -0.186 55.916 56.100 0.004 0.000 1.067 9 R CB 0.308 30.610 30.300 0.003 0.000 1.078 9 R HN 0.526 nan 8.270 nan 0.000 0.516 10 L N 1.648 122.874 121.223 0.005 0.000 2.464 10 L HA 0.100 4.440 4.340 -0.000 0.000 0.264 10 L C 0.478 177.352 176.870 0.007 0.000 1.199 10 L CA 0.046 54.889 54.840 0.006 0.000 0.818 10 L CB 0.335 42.398 42.059 0.006 0.000 1.102 10 L HN -0.116 nan 8.230 nan 0.000 0.473 11 K N 0.782 121.186 120.400 0.007 0.000 2.326 11 K HA 0.226 4.546 4.320 -0.000 0.000 0.275 11 K C -0.038 176.568 176.600 0.010 0.000 1.018 11 K CA -0.186 56.106 56.287 0.009 0.000 0.962 11 K CB 0.753 33.258 32.500 0.008 0.000 0.953 11 K HN 0.690 nan 8.250 nan 0.000 0.475 12 T N -1.342 113.219 114.554 0.012 0.000 2.942 12 T HA 0.804 5.154 4.350 -0.000 0.000 0.289 12 T C 0.160 174.871 174.700 0.019 0.000 1.044 12 T CA -0.884 61.224 62.100 0.015 0.000 1.023 12 T CB 2.105 70.982 68.868 0.015 0.000 1.123 12 T HN 0.664 nan 8.240 nan 0.000 0.512 13 G N 0.023 108.837 108.800 0.023 0.000 2.606 13 G HA2 0.532 4.492 3.960 -0.000 0.000 0.300 13 G HA3 0.532 4.492 3.960 -0.000 0.000 0.300 13 G C -1.270 173.653 174.900 0.038 0.000 1.360 13 G CA -1.256 43.862 45.100 0.029 0.000 0.783 13 G HN 0.918 nan 8.290 nan 0.000 0.484 14 L N 1.110 122.364 121.223 0.051 0.000 2.514 14 L HA 0.116 4.456 4.340 -0.000 0.000 0.280 14 L C 1.036 177.942 176.870 0.059 0.000 1.223 14 L CA 0.012 54.894 54.840 0.070 0.000 0.864 14 L CB 0.379 42.502 42.059 0.107 0.000 1.118 14 L HN 0.486 nan 8.230 nan 0.000 0.494 15 Q N 1.274 121.110 119.800 0.060 0.000 2.382 15 Q HA 0.146 4.486 4.340 -0.000 0.000 0.229 15 Q C 1.031 177.068 176.000 0.062 0.000 1.006 15 Q CA 0.056 55.890 55.803 0.051 0.000 0.916 15 Q CB 1.008 29.773 28.738 0.044 0.000 1.235 15 Q HN 0.828 nan 8.270 nan 0.000 0.512 16 A N 1.750 124.599 122.820 0.049 0.000 1.883 16 A HA -0.260 4.059 4.320 -0.000 0.000 0.217 16 A C 2.011 179.633 177.584 0.064 0.000 1.186 16 A CA 2.053 54.120 52.037 0.049 0.000 0.624 16 A CB -0.494 18.526 19.000 0.034 0.000 0.822 16 A HN 0.867 nan 8.150 nan 0.000 0.444 17 R N -0.107 120.432 120.500 0.065 0.000 2.070 17 R HA -0.107 4.233 4.340 -0.000 0.000 0.233 17 R C -0.753 175.619 176.300 0.120 0.000 1.137 17 R CA 1.864 58.008 56.100 0.075 0.000 0.945 17 R CB -1.227 29.110 30.300 0.062 0.000 0.845 17 R HN 0.437 nan 8.270 nan 0.000 0.430 18 P HA -0.040 nan 4.420 nan 0.000 0.219 18 P C 0.906 178.407 177.300 0.335 0.000 1.150 18 P CA 1.730 64.978 63.100 0.247 0.000 0.814 18 P CB -0.044 31.759 31.700 0.171 0.000 0.787 19 A N 0.716 123.671 122.820 0.225 0.000 1.897 19 A HA 0.033 4.353 4.320 -0.000 0.000 0.215 19 A C 2.483 180.157 177.584 0.148 0.000 1.181 19 A CA 1.835 53.992 52.037 0.200 0.000 0.620 19 A CB -1.463 17.592 19.000 0.092 0.000 0.821 19 A HN 0.203 nan 8.150 nan 0.000 0.443 20 A N -0.193 122.688 122.820 0.102 0.000 1.933 20 A HA -0.034 4.285 4.320 -0.000 0.000 0.218 20 A C 2.136 179.746 177.584 0.044 0.000 1.175 20 A CA 1.498 53.569 52.037 0.057 0.000 0.628 20 A CB -0.571 18.454 19.000 0.042 0.000 0.814 20 A HN 0.467 nan 8.150 nan 0.000 0.444 21 L N -2.207 119.053 121.223 0.062 0.000 2.156 21 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 21 L C 2.427 179.138 176.870 -0.266 0.000 1.095 21 L CA 0.908 55.718 54.840 -0.052 0.000 0.770 21 L CB -0.483 41.596 42.059 0.034 0.000 0.914 21 L HN 0.419 nan 8.230 nan 0.000 0.439 22 F N 0.509 120.234 119.950 -0.374 0.000 2.102 22 F HA -0.199 4.328 4.527 0.000 0.000 0.298 22 F C 2.319 177.984 175.800 -0.225 0.000 1.105 22 F CA 1.430 59.169 58.000 -0.436 0.000 1.239 22 F CB -0.507 38.506 39.000 0.021 0.000 0.991 22 F HN -0.248 nan 8.300 nan 0.000 0.474 23 V N 0.265 120.264 119.914 0.140 0.000 2.407 23 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 23 V C 2.438 178.539 176.094 0.011 0.000 1.055 23 V CA 2.142 64.463 62.300 0.035 0.000 1.049 23 V CB -0.821 30.992 31.823 -0.016 0.000 0.662 23 V HN 0.435 nan 8.190 nan 0.000 0.455 24 Q N -0.235 119.552 119.800 -0.022 0.000 2.135 24 Q HA -0.294 4.046 4.340 -0.000 0.000 0.204 24 Q C 2.248 178.213 176.000 -0.058 0.000 0.981 24 Q CA 2.196 57.971 55.803 -0.047 0.000 0.856 24 Q CB -0.017 28.686 28.738 -0.059 0.000 0.902 24 Q HN 0.668 nan 8.270 nan 0.000 0.425 25 E N 0.034 120.193 120.200 -0.069 0.000 2.046 25 E HA -0.073 4.276 4.350 -0.000 0.000 0.190 25 E C 1.702 178.366 176.600 0.107 0.000 0.982 25 E CA 1.426 57.809 56.400 -0.029 0.000 0.800 25 E CB -0.371 29.278 29.700 -0.086 0.000 0.756 25 E HN 0.419 nan 8.360 nan 0.000 0.449 26 A N 0.870 123.804 122.820 0.190 0.000 1.940 26 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 26 A C 1.979 179.670 177.584 0.178 0.000 1.176 26 A CA 1.720 53.930 52.037 0.288 0.000 0.631 26 A CB -0.790 18.337 19.000 0.212 0.000 0.814 26 A HN 0.260 nan 8.150 nan 0.000 0.446 27 N N -0.159 118.566 118.700 0.041 0.000 2.443 27 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 27 N C 1.608 177.068 175.510 -0.082 0.000 1.037 27 N CA 0.824 53.863 53.050 -0.018 0.000 0.896 27 N CB -0.366 38.098 38.487 -0.038 0.000 0.959 27 N HN 0.553 nan 8.380 nan 0.000 0.442 28 R N -0.763 119.619 120.500 -0.197 0.000 2.235 28 R HA 0.028 4.368 4.340 -0.000 0.000 0.213 28 R C -0.040 175.957 176.300 -0.505 0.000 1.059 28 R CA 0.446 56.303 56.100 -0.404 0.000 0.997 28 R CB -0.019 29.917 30.300 -0.606 0.000 0.884 28 R HN 0.081 nan 8.270 nan 0.000 0.462 29 F N -0.436 119.500 119.950 -0.022 0.000 2.397 29 F HA 0.106 4.633 4.527 -0.000 0.000 0.331 29 F C 1.853 177.638 175.800 -0.025 0.000 1.090 29 F CA -0.662 57.326 58.000 -0.020 0.000 1.065 29 F CB 1.304 40.295 39.000 -0.015 0.000 1.184 29 F HN -0.120 nan 8.300 nan 0.000 0.499 30 T N -2.776 111.875 114.554 0.162 0.000 3.067 30 T HA 0.031 4.381 4.350 -0.000 0.000 0.261 30 T C 0.831 175.575 174.700 0.074 0.000 1.110 30 T CA 0.127 62.276 62.100 0.082 0.000 1.113 30 T CB -0.293 68.609 68.868 0.057 0.000 0.917 30 T HN 0.332 nan 8.240 nan 0.000 0.499 31 S N 2.230 117.991 115.700 0.101 0.000 2.573 31 S HA 0.216 4.686 4.470 -0.000 0.000 0.277 31 S C -0.073 174.524 174.600 -0.006 0.000 1.346 31 S CA -0.484 57.742 58.200 0.044 0.000 1.034 31 S CB 0.295 63.504 63.200 0.016 0.000 0.879 31 S HN 0.416 nan 8.310 nan 0.000 0.528 32 D N 1.183 121.562 120.400 -0.035 0.000 2.345 32 D HA 0.430 5.070 4.640 -0.000 0.000 0.247 32 D C -0.594 175.544 176.300 -0.270 0.000 1.108 32 D CA 0.031 53.927 54.000 -0.174 0.000 0.894 32 D CB 1.018 41.788 40.800 -0.050 0.000 1.203 32 D HN 0.117 nan 8.370 nan 0.000 0.430 33 V N 3.019 122.620 119.914 -0.521 0.000 2.638 33 V HA 0.518 4.638 4.120 -0.000 0.000 0.306 33 V C -0.728 174.977 176.094 -0.647 0.000 1.052 33 V CA -0.739 61.344 62.300 -0.361 0.000 0.885 33 V CB 1.304 33.044 31.823 -0.138 0.000 0.999 33 V HN 0.351 nan 8.190 nan 0.000 0.424 34 F N 3.322 123.274 119.950 0.003 0.000 2.613 34 F HA 0.687 5.214 4.527 -0.000 0.000 0.314 34 F C -0.311 175.490 175.800 0.002 0.000 1.075 34 F CA -0.816 57.174 58.000 -0.017 0.000 0.945 34 F CB 1.891 40.885 39.000 -0.011 0.000 1.310 34 F HN 0.153 nan 8.300 nan 0.000 0.467 35 L N 1.450 122.787 121.223 0.190 0.000 2.346 35 L HA 0.579 4.919 4.340 -0.000 0.000 0.276 35 L C -0.874 176.064 176.870 0.114 0.000 1.006 35 L CA -0.528 54.390 54.840 0.131 0.000 0.817 35 L CB 2.194 44.298 42.059 0.075 0.000 1.272 35 L HN 0.693 nan 8.230 nan 0.000 0.421 36 E N 3.212 123.462 120.200 0.084 0.000 2.314 36 E HA 0.520 4.870 4.350 -0.000 0.000 0.272 36 E C -1.566 175.054 176.600 0.035 0.000 0.884 36 E CA -0.806 55.621 56.400 0.045 0.000 0.753 36 E CB 2.484 32.199 29.700 0.025 0.000 1.213 36 E HN 0.324 nan 8.360 nan 0.000 0.432 37 K N 2.957 123.370 120.400 0.021 0.000 2.561 37 K HA 0.242 4.562 4.320 -0.000 0.000 0.254 37 K C -1.601 175.003 176.600 0.008 0.000 0.942 37 K CA -0.340 55.958 56.287 0.018 0.000 0.818 37 K CB 1.081 33.596 32.500 0.024 0.000 1.306 37 K HN 0.517 nan 8.250 nan 0.000 0.435 38 D N 3.638 124.041 120.400 0.005 0.000 2.708 38 D HA -0.185 4.455 4.640 -0.000 0.000 0.236 38 D C 0.681 176.978 176.300 -0.005 0.000 1.146 38 D CA 2.276 56.276 54.000 0.000 0.000 0.662 38 D CB -1.179 39.622 40.800 0.002 0.000 1.059 38 D HN 1.108 nan 8.370 nan 0.000 0.428 39 G N -1.337 107.456 108.800 -0.010 0.000 2.184 39 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.264 39 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.264 39 G C 0.214 175.100 174.900 -0.024 0.000 0.975 39 G CA 0.597 45.685 45.100 -0.019 0.000 0.642 39 G HN 0.353 nan 8.290 nan 0.000 0.536 40 K N 0.337 120.728 120.400 -0.016 0.000 2.182 40 K HA 0.608 4.927 4.320 -0.000 0.000 0.262 40 K C -0.155 176.436 176.600 -0.015 0.000 0.957 40 K CA -0.661 55.617 56.287 -0.015 0.000 0.842 40 K CB 2.107 34.605 32.500 -0.003 0.000 1.099 40 K HN 0.335 nan 8.250 nan 0.000 0.438 41 K N 1.735 122.119 120.400 -0.027 0.000 2.426 41 K HA 0.390 4.710 4.320 -0.000 0.000 0.254 41 K C -0.755 175.872 176.600 0.045 0.000 0.936 41 K CA -0.717 55.555 56.287 -0.024 0.000 0.801 41 K CB 1.353 33.757 32.500 -0.160 0.000 1.139 41 K HN 0.431 nan 8.250 nan 0.000 0.424 42 V N 0.657 120.646 119.914 0.125 0.000 2.864 42 V HA 0.538 4.657 4.120 -0.000 0.000 0.314 42 V C -0.625 175.613 176.094 0.240 0.000 1.073 42 V CA -1.125 61.258 62.300 0.138 0.000 0.956 42 V CB 1.723 33.571 31.823 0.041 0.000 1.023 42 V HN 0.805 nan 8.190 nan 0.000 0.435 43 N N 2.241 121.027 118.700 0.144 0.000 2.442 43 N HA 0.371 5.111 4.740 -0.000 0.000 0.265 43 N C 0.860 176.258 175.510 -0.188 0.000 1.138 43 N CA 0.422 53.441 53.050 -0.052 0.000 0.956 43 N CB 1.765 40.223 38.487 -0.048 0.000 1.067 43 N HN 1.032 nan 8.380 nan 0.000 0.474 44 A N 4.162 126.801 122.820 -0.301 0.000 2.206 44 A HA -0.006 4.313 4.320 -0.000 0.000 0.211 44 A C 1.355 178.749 177.584 -0.316 0.000 1.158 44 A CA 0.867 52.654 52.037 -0.415 0.000 0.761 44 A CB -0.047 18.721 19.000 -0.387 0.000 0.801 44 A HN 0.735 nan 8.150 nan 0.000 0.473 45 K N -0.114 120.159 120.400 -0.212 0.000 2.410 45 K HA 0.147 4.467 4.320 -0.000 0.000 0.200 45 K C 0.083 176.620 176.600 -0.105 0.000 1.023 45 K CA 0.105 56.317 56.287 -0.126 0.000 1.149 45 K CB 0.323 32.763 32.500 -0.100 0.000 0.859 45 K HN 0.247 nan 8.250 nan 0.000 0.514 46 S N 1.088 116.712 115.700 -0.125 0.000 2.552 46 S HA 0.418 4.888 4.470 -0.000 0.000 0.314 46 S C 0.110 174.659 174.600 -0.086 0.000 1.099 46 S CA -0.835 57.316 58.200 -0.083 0.000 1.070 46 S CB 0.562 63.724 63.200 -0.062 0.000 0.998 46 S HN 0.091 nan 8.310 nan 0.000 0.474 53 L N 3.817 125.046 121.223 0.010 0.000 2.349 53 L HA 0.831 5.171 4.340 -0.000 0.000 0.275 53 L C 0.345 177.226 176.870 0.019 0.000 1.115 53 L CA 0.124 54.973 54.840 0.015 0.000 0.820 53 L CB 1.031 43.102 42.059 0.020 0.000 1.135 53 L HN 0.412 nan 8.230 nan 0.000 0.445 54 A N 6.019 128.849 122.820 0.017 0.000 2.395 54 A HA 0.572 4.892 4.320 -0.000 0.000 0.286 54 A C -0.523 177.073 177.584 0.021 0.000 1.193 54 A CA 0.135 52.182 52.037 0.017 0.000 0.852 54 A CB -0.446 18.561 19.000 0.012 0.000 1.118 54 A HN 1.017 nan 8.150 nan 0.000 0.524 55 V N 0.038 119.967 119.914 0.025 0.000 3.147 55 V HA 0.915 5.035 4.120 -0.000 0.000 0.306 55 V C -0.289 175.820 176.094 0.025 0.000 1.209 55 V CA -0.571 61.746 62.300 0.028 0.000 1.023 55 V CB 1.767 33.614 31.823 0.041 0.000 1.059 55 V HN 0.686 nan 8.190 nan 0.000 0.435 56 S N 0.395 116.108 115.700 0.022 0.000 2.599 56 S HA 0.667 5.137 4.470 -0.000 0.000 0.294 56 S C -0.201 174.408 174.600 0.015 0.000 1.094 56 S CA -0.576 57.634 58.200 0.017 0.000 0.931 56 S CB 1.941 65.148 63.200 0.012 0.000 1.093 56 S HN 1.013 nan 8.310 nan 0.000 0.488 57 T N 2.015 116.576 114.554 0.010 0.000 2.902 57 T HA 0.431 4.781 4.350 -0.000 0.000 0.301 57 T C 1.374 176.074 174.700 0.001 0.000 1.012 57 T CA 1.196 63.298 62.100 0.003 0.000 1.151 57 T CB 0.228 69.094 68.868 -0.002 0.000 0.946 57 T HN 1.145 nan 8.240 nan 0.000 0.542 58 G N 3.115 111.914 108.800 -0.002 0.000 2.232 58 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.226 58 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.226 58 G C 0.413 175.315 174.900 0.003 0.000 0.996 58 G CA -0.063 45.035 45.100 -0.002 0.000 0.626 58 G HN 0.818 nan 8.290 nan 0.000 0.509 59 T N 1.185 115.744 114.554 0.009 0.000 2.930 59 T HA 0.452 4.802 4.350 -0.000 0.000 0.306 59 T C 0.183 174.893 174.700 0.016 0.000 1.045 59 T CA 0.573 62.681 62.100 0.013 0.000 1.134 59 T CB 1.714 70.594 68.868 0.019 0.000 0.961 59 T HN 0.409 nan 8.240 nan 0.000 0.545 60 E N 1.921 122.130 120.200 0.015 0.000 2.227 60 E HA 0.483 4.833 4.350 -0.000 0.000 0.282 60 E C -0.440 176.175 176.600 0.026 0.000 1.015 60 E CA -0.618 55.792 56.400 0.018 0.000 0.823 60 E CB 0.653 30.360 29.700 0.012 0.000 1.081 60 E HN 0.476 nan 8.360 nan 0.000 0.396 61 V N 0.560 120.495 119.914 0.036 0.000 3.158 61 V HA 0.712 4.832 4.120 -0.000 0.000 0.311 61 V C -0.392 175.731 176.094 0.049 0.000 1.181 61 V CA -0.877 61.450 62.300 0.046 0.000 1.054 61 V CB 2.080 33.942 31.823 0.065 0.000 1.085 61 V HN 0.575 nan 8.190 nan 0.000 0.446 62 T N 3.206 117.792 114.554 0.054 0.000 2.758 62 T HA 0.637 4.987 4.350 -0.000 0.000 0.285 62 T C -0.659 174.091 174.700 0.083 0.000 0.981 62 T CA -0.050 62.083 62.100 0.055 0.000 0.965 62 T CB 1.011 69.903 68.868 0.040 0.000 0.927 62 T HN 0.827 nan 8.240 nan 0.000 0.448 63 L N 5.303 126.579 121.223 0.087 0.000 2.289 63 L HA 0.690 5.030 4.340 -0.000 0.000 0.285 63 L C -1.103 175.825 176.870 0.098 0.000 1.049 63 L CA -0.306 54.604 54.840 0.116 0.000 0.804 63 L CB 0.389 42.516 42.059 0.113 0.000 1.195 63 L HN 0.608 nan 8.230 nan 0.000 0.428 64 I N 4.735 125.384 120.570 0.133 0.000 2.545 64 I HA 0.775 4.945 4.170 -0.000 0.000 0.292 64 I C -0.562 175.632 176.117 0.128 0.000 1.040 64 I CA -0.597 60.785 61.300 0.137 0.000 1.068 64 I CB 2.006 40.126 38.000 0.200 0.000 1.251 64 I HN 0.777 nan 8.210 nan 0.000 0.424 65 A N 5.382 128.247 122.820 0.076 0.000 2.422 65 A HA 0.756 5.076 4.320 -0.000 0.000 0.302 65 A C -1.197 176.415 177.584 0.047 0.000 1.041 65 A CA -0.500 51.553 52.037 0.028 0.000 0.708 65 A CB 2.018 20.986 19.000 -0.053 0.000 1.257 65 A HN 0.688 nan 8.150 nan 0.000 0.414 66 Q N 1.578 121.411 119.800 0.056 0.000 2.269 66 Q HA 0.572 4.912 4.340 -0.000 0.000 0.263 66 Q C -0.396 175.631 176.000 0.045 0.000 0.983 66 Q CA 0.052 55.892 55.803 0.062 0.000 0.777 66 Q CB 1.849 30.649 28.738 0.104 0.000 1.273 66 Q HN 1.985 nan 8.270 nan 0.000 0.440 67 G N 2.051 110.871 108.800 0.034 0.000 2.341 67 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.293 67 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.293 67 G C -0.252 174.667 174.900 0.032 0.000 1.298 67 G CA -0.235 44.886 45.100 0.035 0.000 0.868 67 G HN 0.467 nan 8.290 nan 0.000 0.540 68 E N -0.275 119.949 120.200 0.039 0.000 2.110 68 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 68 E C 1.218 177.845 176.600 0.046 0.000 0.988 68 E CA 2.023 58.447 56.400 0.039 0.000 0.804 68 E CB -0.011 29.712 29.700 0.040 0.000 0.745 68 E HN 0.518 nan 8.360 nan 0.000 0.458 69 D N -0.559 119.882 120.400 0.068 0.000 2.525 69 D HA -0.043 4.597 4.640 -0.000 0.000 0.229 69 D C 1.158 177.460 176.300 0.004 0.000 1.202 69 D CA 0.023 54.074 54.000 0.086 0.000 0.828 69 D 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0.216 73 A C 2.194 179.436 177.584 -0.570 0.000 1.186 73 A CA 1.490 52.703 52.037 -1.373 0.000 0.620 73 A CB -0.871 17.515 19.000 -1.023 0.000 0.822 73 A HN 0.380 nan 8.150 nan 0.000 0.443 74 L N 0.060 121.099 121.223 -0.307 0.000 2.042 74 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 74 L C 2.289 179.091 176.870 -0.114 0.000 1.076 74 L CA 2.478 57.229 54.840 -0.148 0.000 0.749 74 L CB -0.560 41.447 42.059 -0.086 0.000 0.893 74 L HN 0.542 nan 8.230 nan 0.000 0.432 75 E N -0.995 119.136 120.200 -0.116 0.000 2.051 75 E HA -0.211 4.138 4.350 -0.000 0.000 0.192 75 E C 2.066 178.640 176.600 -0.045 0.000 0.991 75 E CA 1.074 57.437 56.400 -0.062 0.000 0.799 75 E CB -0.044 29.631 29.700 -0.040 0.000 0.748 75 E HN 0.234 nan 8.360 nan 0.000 0.449 76 K N 0.673 121.039 120.400 -0.056 0.000 2.057 76 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 76 K C 2.149 178.753 176.600 0.006 0.000 1.050 76 K CA 0.954 57.254 56.287 0.021 0.000 0.935 76 K CB -0.432 32.157 32.500 0.149 0.000 0.715 76 K HN 0.180 nan 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