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 3f72_1_C DATA FIRST_RESID 11 DATA SEQUENCE GYDEEKVNRI QGDLQTVDIS GVSQILKAIA DENRAKITYA LCQDEELCVC DATA SEQUENCE DIANILGVTI ANASHHLRTL YKQGVVNFRK XXXLALYSLG GEAIRQIMMI DATA SEQUENCE ALAHKK 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 11 G C 0.000 174.992 174.900 0.153 0.000 0.946 11 G CA 0.000 45.150 45.100 0.084 0.000 0.502 12 Y N 0.671 120.971 120.300 -0.001 0.000 2.421 12 Y HA 0.468 5.018 4.550 -0.000 0.000 0.339 12 Y C -0.346 175.554 175.900 -0.001 0.000 0.996 12 Y CA -0.363 57.737 58.100 -0.001 0.000 1.046 12 Y CB 1.961 40.421 38.460 -0.001 0.000 1.226 12 Y HN 0.612 nan 8.280 nan 0.000 0.445 13 D N 4.214 124.247 120.400 -0.611 0.000 2.720 13 D HA -0.201 4.439 4.640 0.000 0.000 0.229 13 D C 0.719 176.904 176.300 -0.192 0.000 1.198 13 D CA 1.113 54.842 54.000 -0.451 0.000 0.639 13 D CB -0.043 40.423 40.800 -0.556 0.000 1.003 13 D HN 0.731 nan 8.370 nan 0.000 0.411 14 E N -0.066 120.067 120.200 -0.113 0.000 2.208 14 E HA -0.111 4.239 4.350 0.000 0.000 0.193 14 E C 1.747 178.320 176.600 -0.046 0.000 0.988 14 E CA 0.694 57.064 56.400 -0.050 0.000 0.828 14 E CB 0.216 29.902 29.700 -0.024 0.000 0.763 14 E HN 0.643 nan 8.360 nan 0.000 0.478 15 E N 0.702 120.866 120.200 -0.059 0.000 2.060 15 E HA -0.064 4.286 4.350 0.000 0.000 0.189 15 E C 2.076 178.648 176.600 -0.046 0.000 0.974 15 E CA 0.471 56.844 56.400 -0.045 0.000 0.808 15 E CB -0.011 29.664 29.700 -0.043 0.000 0.768 15 E HN 0.031 nan 8.360 nan 0.000 0.453 16 K N 1.406 121.767 120.400 -0.064 0.000 2.044 16 K HA -0.186 4.134 4.320 0.000 0.000 0.210 16 K C 2.134 178.709 176.600 -0.042 0.000 1.049 16 K CA 1.477 57.730 56.287 -0.056 0.000 0.927 16 K CB -0.138 32.317 32.500 -0.075 0.000 0.713 16 K HN -0.042 nan 8.250 nan 0.000 0.443 17 V N 1.775 121.661 119.914 -0.047 0.000 2.233 17 V HA -0.297 3.823 4.120 0.000 0.000 0.247 17 V C 2.261 178.347 176.094 -0.014 0.000 1.050 17 V CA 2.350 64.636 62.300 -0.022 0.000 1.010 17 V CB -0.927 30.890 31.823 -0.010 0.000 0.637 17 V HN 0.524 nan 8.190 nan 0.000 0.444 18 N N -0.094 118.596 118.700 -0.016 0.000 2.137 18 N HA -0.236 4.504 4.740 0.000 0.000 0.190 18 N C 1.947 177.450 175.510 -0.012 0.000 1.017 18 N CA 1.852 54.895 53.050 -0.012 0.000 0.859 18 N CB -0.262 38.218 38.487 -0.012 0.000 1.002 18 N HN 0.440 nan 8.380 nan 0.000 0.428 19 R N 0.052 120.542 120.500 -0.016 0.000 2.070 19 R HA -0.077 4.263 4.340 0.000 0.000 0.232 19 R C 1.591 177.884 176.300 -0.012 0.000 1.138 19 R CA 1.611 57.702 56.100 -0.015 0.000 0.936 19 R CB -0.323 29.965 30.300 -0.018 0.000 0.839 19 R HN 0.179 nan 8.270 nan 0.000 0.429 20 I N 1.594 122.157 120.570 -0.012 0.000 2.530 20 I HA -0.226 3.944 4.170 0.000 0.000 0.257 20 I C 2.021 178.135 176.117 -0.005 0.000 1.179 20 I CA 1.370 62.665 61.300 -0.008 0.000 1.440 20 I CB -1.248 36.748 38.000 -0.007 0.000 1.087 20 I HN 0.373 nan 8.210 nan 0.000 0.440 21 Q N 0.098 119.895 119.800 -0.005 0.000 2.269 21 Q HA 0.034 4.374 4.340 0.000 0.000 0.201 21 Q C 2.362 178.360 176.000 -0.004 0.000 0.946 21 Q CA 1.020 56.821 55.803 -0.003 0.000 0.877 21 Q CB -0.241 28.496 28.738 -0.001 0.000 0.963 21 Q HN 0.577 nan 8.270 nan 0.000 0.472 22 G N 1.288 110.085 108.800 -0.005 0.000 2.402 22 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 22 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 22 G C 0.704 175.600 174.900 -0.006 0.000 1.162 22 G CA 0.966 46.063 45.100 -0.006 0.000 0.777 22 G HN 0.234 nan 8.290 nan 0.000 0.539 23 D N 0.720 121.116 120.400 -0.007 0.000 2.133 23 D HA -0.110 4.531 4.640 0.000 0.000 0.195 23 D C 2.441 178.737 176.300 -0.007 0.000 0.997 23 D CA 0.571 54.567 54.000 -0.007 0.000 0.840 23 D CB -0.339 40.456 40.800 -0.007 0.000 0.947 23 D HN 0.316 nan 8.370 nan 0.000 0.452 24 L N 0.106 121.326 121.223 -0.006 0.000 2.217 24 L HA -0.110 4.231 4.340 0.000 0.000 0.211 24 L C 2.276 179.142 176.870 -0.005 0.000 1.107 24 L CA 0.867 55.704 54.840 -0.005 0.000 0.783 24 L CB -0.249 41.807 42.059 -0.004 0.000 0.919 24 L HN 0.021 nan 8.230 nan 0.000 0.442 25 Q N -0.785 119.012 119.800 -0.005 0.000 2.378 25 Q HA -0.111 4.229 4.340 0.000 0.000 0.205 25 Q C 1.837 177.834 176.000 -0.006 0.000 0.954 25 Q CA 1.657 57.457 55.803 -0.005 0.000 0.901 25 Q CB 0.102 28.837 28.738 -0.004 0.000 0.981 25 Q HN 0.571 nan 8.270 nan 0.000 0.483 26 T N -3.100 111.450 114.554 -0.006 0.000 3.069 26 T HA 0.222 4.572 4.350 0.000 0.000 0.252 26 T C 0.385 175.081 174.700 -0.008 0.000 1.053 26 T CA -0.213 61.883 62.100 -0.007 0.000 0.964 26 T CB 0.094 68.958 68.868 -0.007 0.000 1.005 26 T HN 0.046 nan 8.240 nan 0.000 0.532 27 V N -1.419 118.490 119.914 -0.008 0.000 2.680 27 V HA 0.646 4.766 4.120 0.000 0.000 0.309 27 V C -0.825 175.263 176.094 -0.010 0.000 1.052 27 V CA -1.039 61.255 62.300 -0.010 0.000 0.908 27 V CB 1.932 33.749 31.823 -0.010 0.000 1.001 27 V HN 0.054 nan 8.190 nan 0.000 0.431 28 D N 3.710 124.104 120.400 -0.012 0.000 2.845 28 D HA 0.208 4.848 4.640 0.000 0.000 0.235 28 D C 1.334 177.627 176.300 -0.012 0.000 1.158 28 D CA -0.298 53.695 54.000 -0.012 0.000 0.990 28 D CB -0.010 40.782 40.800 -0.014 0.000 1.094 28 D HN 0.484 nan 8.370 nan 0.000 0.486 29 I N 0.340 120.903 120.570 -0.011 0.000 2.181 29 I HA -0.311 3.859 4.170 0.000 0.000 0.247 29 I C 2.179 178.290 176.117 -0.010 0.000 1.081 29 I CA 1.123 62.417 61.300 -0.011 0.000 1.340 29 I CB -1.097 36.898 38.000 -0.008 0.000 1.036 29 I HN 0.260 nan 8.210 nan 0.000 0.417 30 S N 0.192 115.887 115.700 -0.009 0.000 2.382 30 S HA -0.107 4.363 4.470 0.000 0.000 0.228 30 S C 1.987 176.581 174.600 -0.011 0.000 1.027 30 S CA 1.518 59.712 58.200 -0.009 0.000 0.991 30 S CB -0.390 62.806 63.200 -0.007 0.000 0.823 30 S HN 0.594 nan 8.310 nan 0.000 0.469 31 G N -0.060 108.732 108.800 -0.013 0.000 2.683 31 G HA2 0.024 3.984 3.960 0.000 0.000 0.213 31 G HA3 0.024 3.984 3.960 0.000 0.000 0.213 31 G C 1.340 176.229 174.900 -0.018 0.000 1.142 31 G CA 0.571 45.661 45.100 -0.017 0.000 0.793 31 G HN 0.440 nan 8.290 nan 0.000 0.534 32 V N 1.361 121.265 119.914 -0.017 0.000 2.358 32 V HA -0.154 3.966 4.120 0.000 0.000 0.246 32 V C 3.001 179.085 176.094 -0.016 0.000 1.047 32 V CA 2.153 64.442 62.300 -0.017 0.000 1.035 32 V CB -0.429 31.383 31.823 -0.017 0.000 0.658 32 V HN 0.341 nan 8.190 nan 0.000 0.452 33 S N -0.708 114.984 115.700 -0.013 0.000 2.419 33 S HA -0.256 4.214 4.470 0.000 0.000 0.233 33 S C 1.922 176.516 174.600 -0.010 0.000 1.016 33 S CA 1.338 59.532 58.200 -0.011 0.000 0.974 33 S CB -0.246 62.950 63.200 -0.008 0.000 0.786 33 S HN 0.641 nan 8.310 nan 0.000 0.492 34 Q N 0.544 120.338 119.800 -0.011 0.000 1.990 34 Q HA 0.030 4.370 4.340 0.000 0.000 0.200 34 Q C 2.255 178.247 176.000 -0.013 0.000 0.980 34 Q CA 1.277 57.073 55.803 -0.011 0.000 0.832 34 Q CB -0.290 28.440 28.738 -0.013 0.000 0.897 34 Q HN 0.490 nan 8.270 nan 0.000 0.427 35 I N 0.447 121.006 120.570 -0.017 0.000 2.194 35 I HA -0.304 3.866 4.170 0.000 0.000 0.246 35 I C 1.710 177.818 176.117 -0.015 0.000 1.093 35 I CA 1.318 62.606 61.300 -0.019 0.000 1.355 35 I CB 0.100 38.086 38.000 -0.024 0.000 1.046 35 I HN 0.186 nan 8.210 nan 0.000 0.413 36 L N 0.071 121.286 121.223 -0.014 0.000 2.240 36 L HA -0.117 4.223 4.340 0.000 0.000 0.211 36 L C 2.478 179.341 176.870 -0.011 0.000 1.106 36 L CA 0.732 55.564 54.840 -0.013 0.000 0.793 36 L CB -0.670 41.380 42.059 -0.015 0.000 0.927 36 L HN 0.211 nan 8.230 nan 0.000 0.446 37 K N 0.819 121.214 120.400 -0.009 0.000 2.103 37 K HA -0.123 4.197 4.320 0.000 0.000 0.204 37 K C 2.127 178.723 176.600 -0.006 0.000 1.052 37 K CA 1.152 57.436 56.287 -0.006 0.000 0.945 37 K CB 0.063 32.561 32.500 -0.003 0.000 0.722 37 K HN 0.241 nan 8.250 nan 0.000 0.443 38 A N 1.755 124.570 122.820 -0.008 0.000 1.845 38 A HA -0.168 4.152 4.320 0.000 0.000 0.215 38 A C 2.134 179.710 177.584 -0.014 0.000 1.195 38 A CA 1.586 53.618 52.037 -0.008 0.000 0.616 38 A CB -0.728 18.267 19.000 -0.008 0.000 0.832 38 A HN 0.298 nan 8.150 nan 0.000 0.443 39 I N -0.050 120.513 120.570 -0.012 0.000 2.194 39 I HA -0.346 3.824 4.170 0.000 0.000 0.246 39 I C 2.982 179.088 176.117 -0.018 0.000 1.093 39 I CA 1.190 62.482 61.300 -0.012 0.000 1.355 39 I CB -0.356 37.642 38.000 -0.005 0.000 1.046 39 I HN 0.388 nan 8.210 nan 0.000 0.413 40 A N 0.086 122.898 122.820 -0.015 0.000 1.892 40 A HA -0.278 4.042 4.320 0.000 0.000 0.218 40 A C 1.152 178.723 177.584 -0.021 0.000 1.188 40 A CA 1.427 53.455 52.037 -0.015 0.000 0.631 40 A CB -0.900 18.094 19.000 -0.010 0.000 0.822 40 A HN 0.507 nan 8.150 nan 0.000 0.447 41 D N 0.041 120.427 120.400 -0.023 0.000 2.730 41 D HA -0.059 4.581 4.640 0.000 0.000 0.225 41 D C 1.383 177.650 176.300 -0.055 0.000 1.107 41 D CA 0.919 54.901 54.000 -0.030 0.000 0.837 41 D CB 0.352 41.132 40.800 -0.032 0.000 1.171 41 D HN 0.641 nan 8.370 nan 0.000 0.498 42 E N 2.888 123.063 120.200 -0.041 0.000 2.108 42 E HA -0.403 3.947 4.350 0.000 0.000 0.203 42 E C 0.978 177.528 176.600 -0.082 0.000 1.022 42 E CA 1.556 57.927 56.400 -0.048 0.000 0.823 42 E CB -0.265 29.418 29.700 -0.028 0.000 0.744 42 E HN 0.446 nan 8.360 nan 0.000 0.456 43 N N 0.237 118.852 118.700 -0.141 0.000 2.376 43 N HA 0.019 4.759 4.740 0.000 0.000 0.177 43 N C 1.735 177.063 175.510 -0.304 0.000 1.024 43 N CA 0.706 53.623 53.050 -0.222 0.000 0.893 43 N CB -0.100 38.168 38.487 -0.366 0.000 0.980 43 N HN 0.239 nan 8.380 nan 0.000 0.439 44 R N 0.757 121.049 120.500 -0.346 0.000 2.115 44 R HA 0.081 4.421 4.340 0.000 0.000 0.230 44 R C 2.008 178.254 176.300 -0.091 0.000 1.111 44 R CA 0.992 56.959 56.100 -0.221 0.000 0.976 44 R CB -0.204 30.000 30.300 -0.161 0.000 0.870 44 R HN 0.139 nan 8.270 nan 0.000 0.445 45 A N 1.854 124.632 122.820 -0.069 0.000 1.902 45 A HA -0.174 4.146 4.320 0.000 0.000 0.217 45 A C 1.931 179.528 177.584 0.022 0.000 1.181 45 A CA 1.273 53.300 52.037 -0.018 0.000 0.623 45 A CB -0.243 18.743 19.000 -0.023 0.000 0.818 45 A HN 0.177 nan 8.150 nan 0.000 0.443 46 K N -0.509 119.889 120.400 -0.004 0.000 2.103 46 K HA -0.079 4.241 4.320 0.000 0.000 0.207 46 K C 1.783 178.425 176.600 0.069 0.000 1.048 46 K CA 1.509 57.822 56.287 0.044 0.000 0.930 46 K CB -0.337 32.162 32.500 -0.000 0.000 0.716 46 K HN 0.563 nan 8.250 nan 0.000 0.444 47 I N 0.506 121.080 120.570 0.008 0.000 2.406 47 I HA -0.183 3.987 4.170 0.000 0.000 0.249 47 I C 2.091 178.219 176.117 0.019 0.000 1.122 47 I CA 0.995 62.294 61.300 -0.001 0.000 1.431 47 I CB -0.368 37.608 38.000 -0.041 0.000 1.087 47 I HN 0.131 nan 8.210 nan 0.000 0.424 48 T N 0.239 114.809 114.554 0.028 0.000 2.708 48 T HA -0.240 4.110 4.350 0.000 0.000 0.266 48 T C 1.816 176.553 174.700 0.060 0.000 1.037 48 T CA 1.457 63.581 62.100 0.040 0.000 1.146 48 T CB -0.463 68.427 68.868 0.036 0.000 0.865 48 T HN 0.295 nan 8.240 nan 0.000 0.435 49 Y N 2.164 122.457 120.300 -0.012 0.000 2.128 49 Y HA -0.118 4.432 4.550 -0.000 0.000 0.284 49 Y C 2.527 178.427 175.900 -0.001 0.000 1.154 49 Y CA 1.026 59.122 58.100 -0.006 0.000 1.149 49 Y CB -0.758 37.696 38.460 -0.009 0.000 0.976 49 Y HN 0.186 nan 8.280 nan 0.000 0.505 50 A N -0.185 122.630 122.820 -0.008 0.000 2.019 50 A HA -0.129 4.191 4.320 0.000 0.000 0.219 50 A C 2.121 179.633 177.584 -0.120 0.000 1.164 50 A CA 1.705 53.697 52.037 -0.075 0.000 0.644 50 A CB -0.956 18.055 19.000 0.018 0.000 0.805 50 A HN 0.552 nan 8.150 nan 0.000 0.449 51 L N -1.254 119.921 121.223 -0.081 0.000 2.567 51 L HA -0.026 4.314 4.340 0.000 0.000 0.225 51 L C 1.554 178.375 176.870 -0.082 0.000 1.119 51 L CA -0.058 54.754 54.840 -0.047 0.000 0.871 51 L CB -0.120 41.944 42.059 0.008 0.000 1.036 51 L HN 0.426 nan 8.230 nan 0.000 0.459 52 C N -0.392 118.811 119.300 -0.162 0.000 2.539 52 C HA 0.011 4.471 4.460 0.000 0.000 0.268 52 C C 2.432 177.295 174.990 -0.211 0.000 1.395 52 C CA 0.093 59.004 59.018 -0.179 0.000 1.757 52 C CB -0.289 27.316 27.740 -0.225 0.000 1.851 52 C HN 0.537 nan 8.230 nan 0.000 0.545 53 Q N 0.304 119.961 119.800 -0.239 0.000 2.481 53 Q HA 0.184 4.524 4.340 0.000 0.000 0.219 53 Q C -0.239 175.699 176.000 -0.104 0.000 0.920 53 Q CA 1.010 56.691 55.803 -0.204 0.000 0.915 53 Q CB -0.077 28.517 28.738 -0.241 0.000 1.057 53 Q HN 0.513 nan 8.270 nan 0.000 0.581 54 D N 0.388 120.741 120.400 -0.079 0.000 2.192 54 D HA 0.130 4.770 4.640 0.000 0.000 0.246 54 D C 0.583 176.871 176.300 -0.021 0.000 1.042 54 D CA -0.231 53.747 54.000 -0.037 0.000 0.847 54 D CB 1.853 42.642 40.800 -0.019 0.000 1.186 54 D HN -0.027 nan 8.370 nan 0.000 0.461 55 E N 1.186 121.381 120.200 -0.009 0.000 2.038 55 E HA -0.146 4.204 4.350 0.000 0.000 0.195 55 E C -0.302 176.311 176.600 0.022 0.000 1.000 55 E CA 1.195 57.596 56.400 0.002 0.000 0.803 55 E CB 0.376 30.078 29.700 0.003 0.000 0.750 55 E HN 0.467 nan 8.360 nan 0.000 0.448 56 E N -0.512 119.707 120.200 0.031 0.000 2.288 56 E HA 0.562 4.912 4.350 0.000 0.000 0.268 56 E C -1.195 175.445 176.600 0.067 0.000 0.885 56 E CA -0.462 55.972 56.400 0.058 0.000 0.767 56 E CB 2.246 31.974 29.700 0.047 0.000 1.220 56 E HN 0.033 nan 8.360 nan 0.000 0.427 57 L N 1.063 122.353 121.223 0.111 0.000 2.469 57 L HA 0.557 4.897 4.340 0.000 0.000 0.256 57 L C -0.673 176.304 176.870 0.177 0.000 1.006 57 L CA -1.162 53.742 54.840 0.106 0.000 0.832 57 L CB 1.750 43.857 42.059 0.080 0.000 1.421 57 L HN 0.762 nan 8.230 nan 0.000 0.410 58 C N -0.775 118.605 119.300 0.134 0.000 2.349 58 C HA 0.511 4.971 4.460 0.000 0.000 0.361 58 C C 1.686 176.739 174.990 0.106 0.000 1.189 58 C CA -0.539 58.581 59.018 0.169 0.000 2.155 58 C CB 1.377 29.181 27.740 0.107 0.000 2.336 58 C HN 0.743 nan 8.230 nan 0.000 0.540 59 V N 1.184 121.155 119.914 0.094 0.000 2.594 59 V HA -0.147 3.973 4.120 0.000 0.000 0.253 59 V C 2.241 178.334 176.094 -0.002 0.000 1.069 59 V CA 2.706 64.990 62.300 -0.027 0.000 1.082 59 V CB -0.842 30.965 31.823 -0.028 0.000 0.680 59 V HN 1.116 nan 8.190 nan 0.000 0.469 60 C N 0.126 119.442 119.300 0.028 0.000 2.432 60 C HA -0.125 4.335 4.460 0.000 0.000 0.277 60 C C 2.366 177.368 174.990 0.019 0.000 1.249 60 C CA 1.000 60.032 59.018 0.022 0.000 1.725 60 C CB -1.302 26.453 27.740 0.026 0.000 2.028 60 C HN 0.640 nan 8.230 nan 0.000 0.477 61 D N 1.269 121.684 120.400 0.025 0.000 2.127 61 D HA -0.141 4.499 4.640 0.000 0.000 0.190 61 D C 2.009 178.318 176.300 0.016 0.000 1.000 61 D CA 1.382 55.396 54.000 0.023 0.000 0.839 61 D CB -0.443 40.376 40.800 0.032 0.000 0.955 61 D HN 0.355 nan 8.370 nan 0.000 0.446 62 I N 1.018 121.590 120.570 0.004 0.000 2.208 62 I HA -0.245 3.925 4.170 0.000 0.000 0.245 62 I C 2.520 178.640 176.117 0.006 0.000 1.097 62 I CA 1.033 62.330 61.300 -0.007 0.000 1.363 62 I CB -1.217 36.755 38.000 -0.048 0.000 1.051 62 I HN -0.091 nan 8.210 nan 0.000 0.413 63 A N 1.064 123.889 122.820 0.008 0.000 1.873 63 A HA -0.231 4.089 4.320 0.000 0.000 0.215 63 A C 2.183 179.780 177.584 0.021 0.000 1.186 63 A CA 1.992 54.042 52.037 0.021 0.000 0.616 63 A CB -0.832 18.179 19.000 0.018 0.000 0.823 63 A HN 0.399 nan 8.150 nan 0.000 0.442 64 N N 0.243 118.954 118.700 0.018 0.000 2.104 64 N HA -0.124 4.617 4.740 0.000 0.000 0.190 64 N C 1.514 177.035 175.510 0.020 0.000 1.024 64 N CA 1.755 54.815 53.050 0.018 0.000 0.853 64 N CB -0.429 38.068 38.487 0.017 0.000 1.008 64 N HN 0.544 nan 8.380 nan 0.000 0.424 65 I N -0.321 120.262 120.570 0.020 0.000 2.226 65 I HA -0.240 3.930 4.170 0.000 0.000 0.245 65 I C 1.509 177.640 176.117 0.024 0.000 1.100 65 I CA 0.703 62.018 61.300 0.024 0.000 1.374 65 I CB -0.088 37.928 38.000 0.027 0.000 1.057 65 I HN 0.098 nan 8.210 nan 0.000 0.413 66 L N 0.366 121.603 121.223 0.023 0.000 2.395 66 L HA 0.148 4.488 4.340 0.000 0.000 0.218 66 L C 1.418 178.303 176.870 0.025 0.000 1.130 66 L CA 0.990 55.843 54.840 0.022 0.000 0.826 66 L CB -0.953 41.121 42.059 0.025 0.000 0.941 66 L HN 0.400 nan 8.230 nan 0.000 0.451 67 G N 0.099 108.914 108.800 0.025 0.000 2.291 67 G HA2 -0.091 3.869 3.960 0.000 0.000 0.271 67 G HA3 -0.091 3.869 3.960 0.000 0.000 0.271 67 G C 0.026 174.943 174.900 0.029 0.000 1.099 67 G CA 0.327 45.441 45.100 0.023 0.000 0.919 67 G HN 0.503 nan 8.290 nan 0.000 0.496 68 V N -3.713 116.222 119.914 0.034 0.000 3.165 68 V HA 0.964 5.085 4.120 0.000 0.000 0.309 68 V C 0.585 176.698 176.094 0.031 0.000 1.267 68 V CA -0.122 62.203 62.300 0.041 0.000 1.067 68 V CB 1.464 33.331 31.823 0.073 0.000 1.082 68 V HN 1.433 nan 8.190 nan 0.000 0.451 69 T N -1.367 113.202 114.554 0.026 0.000 2.868 69 T HA 0.473 4.823 4.350 0.000 0.000 0.292 69 T C 1.095 175.804 174.700 0.015 0.000 1.028 69 T CA 0.160 62.268 62.100 0.014 0.000 1.059 69 T CB 0.724 69.594 68.868 0.002 0.000 0.991 69 T HN 0.640 nan 8.240 nan 0.000 0.531 70 I N 1.583 122.158 120.570 0.009 0.000 2.264 70 I HA -0.161 4.009 4.170 0.000 0.000 0.248 70 I C 2.928 179.048 176.117 0.004 0.000 1.111 70 I CA 1.554 62.859 61.300 0.008 0.000 1.382 70 I CB -0.869 37.135 38.000 0.008 0.000 1.060 70 I HN 0.930 nan 8.210 nan 0.000 0.418 71 A N 1.481 124.299 122.820 -0.004 0.000 1.848 71 A HA -0.376 3.944 4.320 0.000 0.000 0.217 71 A C 2.105 179.680 177.584 -0.015 0.000 1.220 71 A CA 2.693 54.721 52.037 -0.015 0.000 0.645 71 A CB -1.209 17.770 19.000 -0.035 0.000 0.842 71 A HN 0.532 nan 8.150 nan 0.000 0.451 72 N N 0.518 119.200 118.700 -0.030 0.000 2.060 72 N HA -0.198 4.542 4.740 0.000 0.000 0.195 72 N C 1.724 177.240 175.510 0.010 0.000 1.028 72 N CA 2.856 55.883 53.050 -0.039 0.000 0.861 72 N CB -0.783 37.694 38.487 -0.018 0.000 1.029 72 N HN 0.513 nan 8.380 nan 0.000 0.428 73 A N 0.149 123.003 122.820 0.056 0.000 1.859 73 A HA -0.232 4.088 4.320 0.000 0.000 0.218 73 A C 2.496 180.101 177.584 0.034 0.000 1.242 73 A CA 2.864 54.945 52.037 0.073 0.000 0.661 73 A CB -1.607 17.403 19.000 0.017 0.000 0.842 73 A HN 0.448 nan 8.150 nan 0.000 0.455 74 S N -1.632 114.065 115.700 -0.005 0.000 2.399 74 S HA -0.308 4.162 4.470 0.000 0.000 0.235 74 S C 1.828 176.454 174.600 0.043 0.000 1.063 74 S CA 1.706 59.904 58.200 -0.003 0.000 1.070 74 S CB -0.717 62.492 63.200 0.014 0.000 0.904 74 S HN 0.751 nan 8.310 nan 0.000 0.456 75 H N 0.121 119.135 119.070 -0.094 0.000 2.280 75 H HA -0.194 4.362 4.556 0.000 0.000 0.294 75 H C 2.075 177.360 175.328 -0.073 0.000 1.064 75 H CA 2.417 58.389 56.048 -0.127 0.000 1.208 75 H CB -0.498 29.106 29.762 -0.264 0.000 1.365 75 H HN 0.598 nan 8.280 nan 0.000 0.511 76 H N 0.179 119.154 119.070 -0.159 0.000 2.357 76 H HA -0.158 4.399 4.556 0.000 0.000 0.296 76 H C 2.658 177.923 175.328 -0.104 0.000 1.108 76 H CA 1.252 57.191 56.048 -0.181 0.000 1.273 76 H CB -0.105 29.600 29.762 -0.094 0.000 1.367 76 H HN 0.298 nan 8.280 nan 0.000 0.498 77 L N 0.078 121.328 121.223 0.044 0.000 2.447 77 L HA -0.161 4.179 4.340 0.000 0.000 0.225 77 L C 2.284 179.205 176.870 0.086 0.000 1.148 77 L CA 0.950 55.769 54.840 -0.035 0.000 0.808 77 L CB -0.099 41.780 42.059 -0.301 0.000 0.928 77 L HN 0.261 nan 8.230 nan 0.000 0.448 78 R N -1.675 118.867 120.500 0.070 0.000 2.191 78 R HA 0.027 4.367 4.340 0.000 0.000 0.196 78 R C 2.187 178.549 176.300 0.102 0.000 0.991 78 R CA 0.819 56.995 56.100 0.127 0.000 1.075 78 R CB 0.003 30.372 30.300 0.115 0.000 1.040 78 R HN 0.210 nan 8.270 nan 0.000 0.526 79 T N 2.210 116.767 114.554 0.005 0.000 2.592 79 T HA -0.228 4.122 4.350 0.000 0.000 0.267 79 T C 1.787 176.524 174.700 0.061 0.000 1.060 79 T CA 1.593 63.696 62.100 0.006 0.000 1.167 79 T CB -0.305 68.535 68.868 -0.048 0.000 0.863 79 T HN 0.125 nan 8.240 nan 0.000 0.431 80 L N -0.721 120.551 121.223 0.082 0.000 2.156 80 L HA -0.013 4.327 4.340 0.000 0.000 0.208 80 L C 2.380 179.319 176.870 0.116 0.000 1.095 80 L CA 1.116 56.004 54.840 0.079 0.000 0.770 80 L CB -0.557 41.548 42.059 0.076 0.000 0.914 80 L HN 0.261 nan 8.230 nan 0.000 0.439 81 Y N 0.901 121.240 120.300 0.064 0.000 2.333 81 Y HA -0.261 4.289 4.550 -0.000 0.000 0.290 81 Y C 2.578 178.490 175.900 0.020 0.000 1.144 81 Y CA 1.549 59.687 58.100 0.062 0.000 1.228 81 Y CB -0.047 38.491 38.460 0.130 0.000 0.985 81 Y HN 0.013 nan 8.280 nan 0.000 0.542 82 K N -0.416 120.014 120.400 0.049 0.000 2.116 82 K HA -0.078 4.242 4.320 0.000 0.000 0.203 82 K C 1.042 177.596 176.600 -0.077 0.000 1.052 82 K CA 1.055 57.343 56.287 0.002 0.000 0.952 82 K CB 0.095 32.636 32.500 0.068 0.000 0.729 82 K HN 0.345 nan 8.250 nan 0.000 0.446 83 Q N -0.168 119.601 119.800 -0.051 0.000 2.212 83 Q HA 0.097 4.437 4.340 0.000 0.000 0.213 83 Q C 0.446 176.395 176.000 -0.085 0.000 0.874 83 Q CA 0.466 56.234 55.803 -0.057 0.000 0.965 83 Q CB 0.942 29.664 28.738 -0.028 0.000 1.074 83 Q HN 0.568 nan 8.270 nan 0.000 0.473 84 G N 0.780 109.490 108.800 -0.150 0.000 2.233 84 G HA2 -0.309 3.651 3.960 0.000 0.000 0.270 84 G HA3 -0.309 3.651 3.960 0.000 0.000 0.270 84 G C 0.897 175.737 174.900 -0.100 0.000 1.011 84 G CA 0.684 45.679 45.100 -0.174 0.000 0.762 84 G HN 0.357 nan 8.290 nan 0.000 0.511 85 V N -0.603 119.282 119.914 -0.048 0.000 2.446 85 V HA 0.144 4.264 4.120 0.000 0.000 0.244 85 V C 1.841 177.950 176.094 0.025 0.000 1.039 85 V CA 1.743 64.037 62.300 -0.009 0.000 1.045 85 V CB 0.010 31.834 31.823 0.002 0.000 0.681 85 V HN 1.037 nan 8.190 nan 0.000 0.459 86 V N -1.903 118.058 119.914 0.078 0.000 3.096 86 V HA 0.710 4.830 4.120 0.000 0.000 0.319 86 V C -0.635 175.555 176.094 0.160 0.000 1.103 86 V CA -0.783 61.608 62.300 0.153 0.000 1.016 86 V CB 2.043 34.039 31.823 0.288 0.000 1.090 86 V HN 0.281 nan 8.190 nan 0.000 0.449 87 N N 0.135 118.928 118.700 0.155 0.000 2.701 87 N HA 0.741 5.481 4.740 0.000 0.000 0.290 87 N C -1.303 174.239 175.510 0.053 0.000 1.338 87 N CA -0.262 52.823 53.050 0.058 0.000 0.799 87 N CB 1.859 40.311 38.487 -0.057 0.000 1.491 87 N HN 0.854 nan 8.380 nan 0.000 0.540 88 F N -0.798 119.144 119.950 -0.012 0.000 2.565 88 F HA 0.733 5.260 4.527 0.000 0.000 0.313 88 F C -0.092 175.596 175.800 -0.186 0.000 1.091 88 F CA -1.337 56.480 58.000 -0.305 0.000 0.915 88 F CB 0.781 39.548 39.000 -0.388 0.000 1.208 88 F HN 0.470 nan 8.300 nan 0.000 0.453 89 R N 1.828 122.386 120.500 0.097 0.000 2.888 89 R HA 0.736 5.076 4.340 0.000 0.000 0.264 89 R C -1.079 175.168 176.300 -0.089 0.000 1.045 89 R CA -1.024 55.120 56.100 0.074 0.000 0.962 89 R CB 1.806 32.143 30.300 0.062 0.000 1.210 89 R HN 0.525 nan 8.270 nan 0.000 0.479 95 A N 2.080 124.890 122.820 -0.017 0.000 2.316 95 A HA 0.786 5.106 4.320 0.000 0.000 0.311 95 A C -0.280 177.313 177.584 0.015 0.000 1.339 95 A CA -0.108 51.905 52.037 -0.040 0.000 0.960 95 A CB 0.451 19.451 19.000 0.000 0.000 1.152 95 A HN 0.544 nan 8.150 nan 0.000 0.547 96 L N 3.556 124.721 121.223 -0.096 0.000 2.294 96 L HA 0.368 4.708 4.340 0.000 0.000 0.283 96 L C -0.982 175.806 176.870 -0.136 0.000 1.015 96 L CA -0.556 54.279 54.840 -0.007 0.000 0.831 96 L CB 0.942 43.006 42.059 0.007 0.000 1.217 96 L HN 0.695 nan 8.230 nan 0.000 0.420 97 Y N 1.454 121.791 120.300 0.061 0.000 2.309 97 Y HA 0.384 4.934 4.550 -0.000 0.000 0.327 97 Y C 0.949 176.880 175.900 0.052 0.000 1.172 97 Y CA -0.143 57.999 58.100 0.071 0.000 1.280 97 Y CB 1.535 40.034 38.460 0.066 0.000 1.234 97 Y HN 0.614 nan 8.280 nan 0.000 0.512 98 S N 1.764 117.563 115.700 0.165 0.000 2.740 98 S HA 0.597 5.067 4.470 0.000 0.000 0.300 98 S C -1.306 173.346 174.600 0.087 0.000 1.147 98 S CA -1.027 57.231 58.200 0.097 0.000 0.871 98 S CB 1.319 64.548 63.200 0.049 0.000 1.173 98 S HN 0.414 nan 8.310 nan 0.000 0.510 99 L N 1.914 123.163 121.223 0.043 0.000 2.426 99 L HA 0.452 4.792 4.340 0.000 0.000 0.271 99 L C 1.696 178.571 176.870 0.008 0.000 1.169 99 L CA 0.779 55.634 54.840 0.025 0.000 0.836 99 L CB 0.308 42.370 42.059 0.005 0.000 1.112 99 L HN 1.082 nan 8.230 nan 0.000 0.465 100 G N 2.349 111.147 108.800 -0.003 0.000 2.432 100 G HA2 0.271 4.231 3.960 0.000 0.000 0.219 100 G HA3 0.271 4.231 3.960 0.000 0.000 0.219 100 G C 0.550 175.425 174.900 -0.042 0.000 1.135 100 G CA 0.805 45.883 45.100 -0.037 0.000 0.767 100 G HN 1.009 nan 8.290 nan 0.000 0.550 101 G N -2.032 106.751 108.800 -0.028 0.000 2.430 101 G HA2 0.364 4.324 3.960 0.000 0.000 0.300 101 G HA3 0.364 4.324 3.960 0.000 0.000 0.300 101 G C 0.071 174.961 174.900 -0.018 0.000 1.330 101 G CA 0.055 45.139 45.100 -0.026 0.000 0.813 101 G HN -0.139 nan 8.290 nan 0.000 0.487 102 E N -0.180 120.010 120.200 -0.016 0.000 2.051 102 E HA -0.140 4.210 4.350 0.000 0.000 0.192 102 E C 2.901 179.496 176.600 -0.010 0.000 0.991 102 E CA 1.703 58.096 56.400 -0.012 0.000 0.799 102 E CB -0.552 29.142 29.700 -0.011 0.000 0.748 102 E HN 0.631 nan 8.360 nan 0.000 0.449 103 A N 1.364 124.177 122.820 -0.013 0.000 1.929 103 A HA -0.266 4.054 4.320 0.000 0.000 0.221 103 A C 2.360 179.939 177.584 -0.009 0.000 1.211 103 A CA 2.094 54.124 52.037 -0.012 0.000 0.657 103 A CB -0.985 18.005 19.000 -0.017 0.000 0.827 103 A HN 0.286 nan 8.150 nan 0.000 0.462 104 I N -1.399 119.166 120.570 -0.010 0.000 2.163 104 I HA -0.282 3.888 4.170 0.000 0.000 0.243 104 I C 2.721 178.841 176.117 0.006 0.000 1.085 104 I CA 1.876 63.174 61.300 -0.003 0.000 1.347 104 I CB -0.401 37.595 38.000 -0.006 0.000 1.044 104 I HN 0.375 nan 8.210 nan 0.000 0.408 105 R N 0.682 121.183 120.500 0.002 0.000 2.091 105 R HA -0.211 4.129 4.340 0.000 0.000 0.238 105 R C 2.422 178.732 176.300 0.016 0.000 1.136 105 R CA 1.536 57.640 56.100 0.007 0.000 0.959 105 R CB -0.073 30.224 30.300 -0.005 0.000 0.856 105 R HN 0.405 nan 8.270 nan 0.000 0.437 106 Q N 0.354 120.160 119.800 0.009 0.000 2.061 106 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 106 Q C 2.280 178.289 176.000 0.016 0.000 0.984 106 Q CA 1.522 57.332 55.803 0.012 0.000 0.846 106 Q CB -0.335 28.405 28.738 0.004 0.000 0.902 106 Q HN 0.465 nan 8.270 nan 0.000 0.421 107 I N 0.354 120.930 120.570 0.011 0.000 2.179 107 I HA -0.285 3.885 4.170 0.000 0.000 0.242 107 I C 2.522 178.653 176.117 0.023 0.000 1.088 107 I CA 1.181 62.486 61.300 0.008 0.000 1.357 107 I CB -0.233 37.767 38.000 0.000 0.000 1.051 107 I HN 0.168 nan 8.210 nan 0.000 0.409 108 M N 0.229 119.852 119.600 0.038 0.000 2.086 108 M HA -0.209 4.271 4.480 0.000 0.000 0.261 108 M C 2.149 178.498 176.300 0.082 0.000 1.067 108 M CA 1.933 57.273 55.300 0.066 0.000 1.116 108 M CB -0.130 32.527 32.600 0.095 0.000 1.348 108 M HN 0.055 nan 8.290 nan 0.000 0.407 109 M N -0.734 118.913 119.600 0.078 0.000 2.254 109 M HA -0.025 4.455 4.480 0.000 0.000 0.265 109 M C 2.162 178.501 176.300 0.064 0.000 1.066 109 M CA 1.312 56.661 55.300 0.082 0.000 1.123 109 M CB -1.228 31.412 32.600 0.067 0.000 1.388 109 M HN 0.287 nan 8.290 nan 0.000 0.425 110 I N 0.912 121.511 120.570 0.050 0.000 2.179 110 I HA -0.218 3.952 4.170 0.000 0.000 0.242 110 I C 2.670 178.832 176.117 0.075 0.000 1.088 110 I CA 1.558 62.888 61.300 0.051 0.000 1.357 110 I CB -0.877 37.139 38.000 0.026 0.000 1.051 110 I HN 0.218 nan 8.210 nan 0.000 0.409 111 A N 0.381 123.233 122.820 0.054 0.000 1.873 111 A HA -0.217 4.103 4.320 0.000 0.000 0.218 111 A C 2.339 179.977 177.584 0.090 0.000 1.193 111 A CA 1.864 53.942 52.037 0.069 0.000 0.629 111 A CB -1.174 17.846 19.000 0.033 0.000 0.826 111 A HN 0.410 nan 8.150 nan 0.000 0.447 112 L N -0.986 120.271 121.223 0.057 0.000 2.079 112 L HA -0.227 4.113 4.340 0.000 0.000 0.210 112 L C 3.064 179.955 176.870 0.035 0.000 1.081 112 L CA 1.077 55.935 54.840 0.030 0.000 0.752 112 L CB -0.504 41.568 42.059 0.020 0.000 0.896 112 L HN 0.486 nan 8.230 nan 0.000 0.433 113 A N -0.655 122.199 122.820 0.056 0.000 1.897 113 A HA -0.261 4.059 4.320 0.000 0.000 0.215 113 A C 2.098 179.709 177.584 0.045 0.000 1.181 113 A CA 1.644 53.707 52.037 0.043 0.000 0.620 113 A CB -0.786 18.244 19.000 0.049 0.000 0.821 113 A HN 0.544 nan 8.150 nan 0.000 0.443 114 H N -0.304 118.766 119.070 -0.000 0.000 2.290 114 H HA -0.159 4.397 4.556 0.000 0.000 0.298 114 H C 2.056 177.379 175.328 -0.007 0.000 1.087 114 H CA 2.256 58.303 56.048 -0.003 0.000 1.291 114 H CB -0.046 29.715 29.762 -0.002 0.000 1.369 114 H HN 0.294 nan 8.280 nan 0.000 0.492 115 K N 1.022 121.447 120.400 0.041 0.000 2.160 115 K HA -0.089 4.231 4.320 0.000 0.000 0.206 115 K C 0.899 177.446 176.600 -0.088 0.000 1.047 115 K CA 0.999 57.270 56.287 -0.027 0.000 0.930 115 K CB -0.094 32.423 32.500 0.029 0.000 0.720 115 K HN 0.228 nan 8.250 nan 0.000 0.450 116 K N 0.000 120.358 120.400 -0.070 0.000 2.780 116 K HA 0.000 4.320 4.320 0.000 0.000 0.191 116 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 116 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543