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 3kwq_1_F DATA FIRST_RESID 20 DATA SEQUENCE KVLRDNIQGI TKPAIRRLAR RGGVKRISGL IYEETRGVLK VFLENVIRDA DATA SEQUENCE VTYTEHAKRK TVTAMDVVYA LKRQGRTLYG FGG 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.603 176.600 0.006 0.000 0.988 20 K CA 0.000 56.290 56.287 0.006 0.000 0.838 20 K CB 0.000 32.503 32.500 0.005 0.000 1.064 21 V N 0.182 120.100 119.914 0.006 0.000 4.247 21 V HA 0.613 4.733 4.120 0.000 0.000 0.311 21 V C -1.335 174.764 176.094 0.007 0.000 1.570 21 V CA -0.660 61.644 62.300 0.006 0.000 0.886 21 V CB 1.275 33.102 31.823 0.006 0.000 1.146 21 V HN 0.170 nan 8.190 nan 0.000 0.470 22 L N 0.606 121.833 121.223 0.007 0.000 2.778 22 L HA 0.827 5.167 4.340 0.000 0.000 0.246 22 L C -0.815 176.060 176.870 0.009 0.000 1.820 22 L CA -0.563 54.281 54.840 0.008 0.000 1.986 22 L CB 1.042 43.105 42.059 0.007 0.000 2.298 22 L HN 0.583 nan 8.230 nan 0.000 0.580 23 R N 1.046 121.551 120.500 0.009 0.000 2.585 23 R HA 0.346 4.686 4.340 0.000 0.000 0.288 23 R C -1.769 174.537 176.300 0.011 0.000 1.194 23 R CA -0.514 55.593 56.100 0.011 0.000 1.006 23 R CB 1.263 31.570 30.300 0.011 0.000 1.229 23 R HN 0.517 nan 8.270 nan 0.000 0.412 24 D N 1.658 122.065 120.400 0.011 0.000 2.752 24 D HA 0.168 4.808 4.640 0.000 0.000 0.242 24 D C -0.101 176.206 176.300 0.013 0.000 1.295 24 D CA -0.155 53.852 54.000 0.012 0.000 0.846 24 D CB 0.381 41.187 40.800 0.010 0.000 1.454 24 D HN 0.291 nan 8.370 nan 0.000 0.535 25 N N 1.344 120.053 118.700 0.015 0.000 2.376 25 N HA 0.031 4.771 4.740 0.000 0.000 0.177 25 N C 0.902 176.424 175.510 0.018 0.000 1.024 25 N CA 0.297 53.357 53.050 0.017 0.000 0.893 25 N CB 0.621 39.119 38.487 0.019 0.000 0.980 25 N HN 0.485 nan 8.380 nan 0.000 0.439 26 I N 1.969 122.551 120.570 0.021 0.000 2.293 26 I HA 0.004 4.174 4.170 0.000 0.000 0.280 26 I C 0.186 176.315 176.117 0.021 0.000 1.075 26 I CA 0.262 61.576 61.300 0.023 0.000 1.702 26 I CB -0.079 37.938 38.000 0.028 0.000 1.477 26 I HN -0.076 nan 8.210 nan 0.000 0.733 27 Q N 2.316 122.125 119.800 0.015 0.000 2.046 27 Q HA 0.217 4.557 4.340 0.000 0.000 0.226 27 Q C 1.626 177.629 176.000 0.005 0.000 0.755 27 Q CA 0.463 56.272 55.803 0.010 0.000 0.924 27 Q CB 1.021 29.762 28.738 0.006 0.000 1.188 27 Q HN 0.660 nan 8.270 nan 0.000 0.450 28 G N 0.726 109.531 108.800 0.009 0.000 2.598 28 G HA2 -0.026 3.934 3.960 0.000 0.000 0.215 28 G HA3 -0.026 3.934 3.960 0.000 0.000 0.215 28 G C 0.796 175.701 174.900 0.008 0.000 1.131 28 G CA 0.070 45.174 45.100 0.007 0.000 0.785 28 G HN 0.221 nan 8.290 nan 0.000 0.539 29 I N 3.335 123.913 120.570 0.014 0.000 2.268 29 I HA 0.098 4.268 4.170 0.000 0.000 0.298 29 I C 1.160 177.286 176.117 0.015 0.000 1.185 29 I CA -0.458 60.853 61.300 0.019 0.000 1.548 29 I CB -0.396 37.621 38.000 0.028 0.000 1.492 29 I HN 0.017 nan 8.210 nan 0.000 0.711 30 T N 0.529 115.082 114.554 -0.001 0.000 2.903 30 T HA 0.002 4.352 4.350 0.000 0.000 0.314 30 T C 1.260 175.935 174.700 -0.043 0.000 1.078 30 T CA -0.348 61.736 62.100 -0.028 0.000 1.114 30 T CB 1.360 70.209 68.868 -0.032 0.000 0.987 30 T HN 0.607 nan 8.240 nan 0.000 0.548 31 K N 1.838 122.151 120.400 -0.145 0.000 2.032 31 K HA -0.083 4.237 4.320 0.000 0.000 0.209 31 K C -0.823 175.695 176.600 -0.137 0.000 1.048 31 K CA 1.435 57.521 56.287 -0.335 0.000 0.927 31 K CB -1.225 30.911 32.500 -0.608 0.000 0.712 31 K HN 0.464 nan 8.250 nan 0.000 0.441 32 P HA -0.158 nan 4.420 nan 0.000 0.215 32 P C 0.898 178.204 177.300 0.010 0.000 1.153 32 P CA 2.012 65.093 63.100 -0.031 0.000 0.853 32 P CB -0.045 31.634 31.700 -0.035 0.000 0.788 33 A N -0.688 122.138 122.820 0.010 0.000 1.898 33 A HA -0.158 4.162 4.320 0.000 0.000 0.216 33 A C 2.160 179.773 177.584 0.048 0.000 1.181 33 A CA 1.390 53.441 52.037 0.023 0.000 0.620 33 A CB -1.630 17.380 19.000 0.016 0.000 0.819 33 A HN 0.109 nan 8.150 nan 0.000 0.442 34 I N -0.643 119.979 120.570 0.086 0.000 2.454 34 I HA -0.262 3.908 4.170 0.000 0.000 0.254 34 I C 2.645 178.843 176.117 0.134 0.000 1.156 34 I CA 0.808 62.184 61.300 0.126 0.000 1.433 34 I CB -0.358 37.789 38.000 0.245 0.000 1.082 34 I HN 0.256 nan 8.210 nan 0.000 0.432 35 R N 1.155 121.752 120.500 0.163 0.000 2.070 35 R HA -0.102 4.238 4.340 0.000 0.000 0.232 35 R C 2.326 178.662 176.300 0.061 0.000 1.138 35 R CA 1.327 57.506 56.100 0.132 0.000 0.936 35 R CB -0.822 29.544 30.300 0.109 0.000 0.839 35 R HN 0.401 nan 8.270 nan 0.000 0.429 36 R N 0.777 121.304 120.500 0.045 0.000 2.133 36 R HA -0.137 4.203 4.340 0.000 0.000 0.247 36 R C 2.431 178.740 176.300 0.014 0.000 1.151 36 R CA 1.392 57.506 56.100 0.024 0.000 0.971 36 R CB -0.564 29.747 30.300 0.018 0.000 0.866 36 R HN 0.242 nan 8.270 nan 0.000 0.447 37 L N -0.174 121.057 121.223 0.013 0.000 2.179 37 L HA -0.032 4.309 4.340 0.000 0.000 0.208 37 L C 2.644 179.509 176.870 -0.009 0.000 1.096 37 L CA 0.753 55.590 54.840 -0.004 0.000 0.779 37 L CB -0.454 41.597 42.059 -0.012 0.000 0.922 37 L HN 0.213 nan 8.230 nan 0.000 0.443 38 A N -0.092 122.726 122.820 -0.002 0.000 1.969 38 A HA -0.135 4.185 4.320 0.000 0.000 0.218 38 A C 2.347 179.925 177.584 -0.009 0.000 1.169 38 A CA 0.980 53.008 52.037 -0.013 0.000 0.635 38 A CB -0.250 18.741 19.000 -0.014 0.000 0.810 38 A HN 0.219 nan 8.150 nan 0.000 0.445 39 R N -0.391 120.110 120.500 0.001 0.000 2.066 39 R HA -0.062 4.278 4.340 0.000 0.000 0.232 39 R C 2.179 178.476 176.300 -0.004 0.000 1.131 39 R CA 1.545 57.645 56.100 0.001 0.000 0.955 39 R CB -0.847 29.457 30.300 0.007 0.000 0.851 39 R HN 0.598 nan 8.270 nan 0.000 0.432 40 R N 0.332 120.829 120.500 -0.005 0.000 2.249 40 R HA -0.081 4.259 4.340 0.000 0.000 0.230 40 R C 1.784 178.077 176.300 -0.012 0.000 1.121 40 R CA 1.360 57.456 56.100 -0.008 0.000 0.997 40 R CB -0.336 29.959 30.300 -0.008 0.000 0.867 40 R HN 0.331 nan 8.270 nan 0.000 0.465 41 G N -1.512 107.278 108.800 -0.016 0.000 2.985 41 G HA2 0.139 4.099 3.960 0.000 0.000 0.209 41 G HA3 0.139 4.099 3.960 0.000 0.000 0.209 41 G C 0.717 175.607 174.900 -0.017 0.000 1.165 41 G CA 0.302 45.391 45.100 -0.020 0.000 0.776 41 G HN 0.470 nan 8.290 nan 0.000 0.541 42 G N -0.922 107.871 108.800 -0.012 0.000 2.137 42 G HA2 -0.213 3.747 3.960 0.000 0.000 0.237 42 G HA3 -0.213 3.747 3.960 0.000 0.000 0.237 42 G C 0.117 175.010 174.900 -0.012 0.000 1.002 42 G CA 0.041 45.135 45.100 -0.011 0.000 0.702 42 G HN 0.683 nan 8.290 nan 0.000 0.515 43 V N 0.181 120.087 119.914 -0.013 0.000 2.546 43 V HA 0.487 4.607 4.120 0.000 0.000 0.284 43 V C 1.413 177.501 176.094 -0.009 0.000 1.050 43 V CA 0.713 63.003 62.300 -0.016 0.000 0.981 43 V CB 1.681 33.490 31.823 -0.023 0.000 0.990 43 V HN 0.402 nan 8.190 nan 0.000 0.474 44 K N 3.129 123.523 120.400 -0.009 0.000 2.240 44 K HA 0.258 4.578 4.320 0.000 0.000 0.202 44 K C 0.605 177.204 176.600 -0.002 0.000 1.053 44 K CA 0.113 56.397 56.287 -0.004 0.000 0.973 44 K CB 0.480 32.977 32.500 -0.004 0.000 0.924 44 K HN 0.455 nan 8.250 nan 0.000 0.477 45 R N 1.305 121.800 120.500 -0.008 0.000 2.534 45 R HA 0.411 4.751 4.340 0.000 0.000 0.301 45 R C -0.984 175.302 176.300 -0.023 0.000 0.961 45 R CA -0.552 55.544 56.100 -0.007 0.000 0.871 45 R CB 1.593 31.889 30.300 -0.006 0.000 1.170 45 R HN 0.163 nan 8.270 nan 0.000 0.446 46 I N 1.055 121.613 120.570 -0.021 0.000 2.377 46 I HA 0.182 4.352 4.170 0.000 0.000 0.293 46 I C 0.989 177.064 176.117 -0.071 0.000 0.987 46 I CA -0.447 60.810 61.300 -0.071 0.000 1.185 46 I CB 2.001 39.950 38.000 -0.085 0.000 1.341 46 I HN 0.442 nan 8.210 nan 0.000 0.455 47 S N 3.409 119.042 115.700 -0.112 0.000 2.608 47 S HA 0.246 4.717 4.470 0.000 0.000 0.261 47 S C 1.251 175.794 174.600 -0.096 0.000 1.314 47 S CA 0.156 58.308 58.200 -0.079 0.000 0.992 47 S CB 1.233 64.386 63.200 -0.079 0.000 0.935 47 S HN 0.823 nan 8.310 nan 0.000 0.564 48 G N 1.040 109.836 108.800 -0.005 0.000 2.551 48 G HA2 0.082 4.042 3.960 0.000 0.000 0.216 48 G HA3 0.082 4.042 3.960 0.000 0.000 0.216 48 G C 0.980 175.923 174.900 0.071 0.000 1.137 48 G CA 0.082 45.240 45.100 0.096 0.000 0.798 48 G HN 0.638 nan 8.290 nan 0.000 0.536 49 L N 0.956 122.168 121.223 -0.017 0.000 2.591 49 L HA 0.201 4.541 4.340 0.000 0.000 0.228 49 L C 2.109 178.928 176.870 -0.084 0.000 1.133 49 L CA -0.402 54.429 54.840 -0.014 0.000 0.880 49 L CB -0.031 42.020 42.059 -0.013 0.000 1.033 49 L HN 0.079 nan 8.230 nan 0.000 0.450 50 I N -0.422 120.001 120.570 -0.245 0.000 2.252 50 I HA -0.270 3.900 4.170 0.000 0.000 0.245 50 I C 2.410 178.358 176.117 -0.282 0.000 1.102 50 I CA 1.788 62.893 61.300 -0.325 0.000 1.385 50 I CB -0.885 36.809 38.000 -0.511 0.000 1.064 50 I HN 0.246 nan 8.210 nan 0.000 0.414 51 Y N 1.318 121.614 120.300 -0.006 0.000 2.081 51 Y HA -0.257 4.293 4.550 0.000 0.000 0.280 51 Y C 2.676 178.574 175.900 -0.004 0.000 1.163 51 Y CA 1.349 59.445 58.100 -0.006 0.000 1.135 51 Y CB -0.586 37.871 38.460 -0.005 0.000 0.970 51 Y HN 0.146 nan 8.280 nan 0.000 0.498 52 E N 0.154 120.428 120.200 0.124 0.000 2.150 52 E HA -0.186 4.164 4.350 0.000 0.000 0.193 52 E C 2.025 178.644 176.600 0.033 0.000 0.985 52 E CA 1.034 57.477 56.400 0.071 0.000 0.814 52 E CB -0.146 29.588 29.700 0.057 0.000 0.752 52 E HN 0.503 nan 8.360 nan 0.000 0.466 53 E N 0.245 120.448 120.200 0.005 0.000 2.047 53 E HA -0.107 4.243 4.350 0.000 0.000 0.191 53 E C 1.916 178.511 176.600 -0.008 0.000 0.987 53 E CA 1.723 58.118 56.400 -0.009 0.000 0.799 53 E CB -0.135 29.546 29.700 -0.032 0.000 0.752 53 E HN 0.080 nan 8.360 nan 0.000 0.449 54 T N 0.720 115.263 114.554 -0.017 0.000 2.622 54 T HA -0.198 4.152 4.350 0.000 0.000 0.266 54 T C 1.797 176.502 174.700 0.008 0.000 1.047 54 T CA 1.750 63.841 62.100 -0.014 0.000 1.159 54 T CB -0.353 68.507 68.868 -0.014 0.000 0.863 54 T HN 0.201 nan 8.240 nan 0.000 0.422 55 R N 0.604 121.123 120.500 0.031 0.000 2.134 55 R HA -0.148 4.192 4.340 0.000 0.000 0.248 55 R C 2.842 179.160 176.300 0.031 0.000 1.143 55 R CA 1.608 57.729 56.100 0.035 0.000 0.957 55 R CB -1.083 29.244 30.300 0.045 0.000 0.867 55 R HN 0.503 nan 8.270 nan 0.000 0.441 56 G N 0.652 109.468 108.800 0.028 0.000 2.446 56 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 56 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 56 G C 1.516 176.437 174.900 0.034 0.000 1.168 56 G CA 1.126 46.243 45.100 0.028 0.000 0.771 56 G HN 0.173 nan 8.290 nan 0.000 0.551 57 V N 0.994 120.923 119.914 0.026 0.000 2.295 57 V HA -0.161 3.959 4.120 0.000 0.000 0.246 57 V C 2.685 178.813 176.094 0.057 0.000 1.049 57 V CA 1.709 64.029 62.300 0.033 0.000 1.024 57 V CB -0.703 31.123 31.823 0.005 0.000 0.648 57 V HN 0.367 nan 8.190 nan 0.000 0.447 58 L N 0.655 121.894 121.223 0.027 0.000 2.013 58 L HA -0.226 4.114 4.340 0.000 0.000 0.212 58 L C 2.449 179.390 176.870 0.118 0.000 1.073 58 L CA 2.553 57.413 54.840 0.034 0.000 0.753 58 L CB -0.861 41.199 42.059 0.001 0.000 0.890 58 L HN 0.321 nan 8.230 nan 0.000 0.432 59 K N -0.962 119.488 120.400 0.084 0.000 2.020 59 K HA -0.190 4.130 4.320 0.000 0.000 0.212 59 K C 1.942 178.601 176.600 0.099 0.000 1.050 59 K CA 2.352 58.689 56.287 0.083 0.000 0.929 59 K CB -0.426 32.106 32.500 0.054 0.000 0.714 59 K HN 0.272 nan 8.250 nan 0.000 0.443 60 V N 1.020 120.990 119.914 0.094 0.000 2.252 60 V HA -0.279 3.841 4.120 0.000 0.000 0.249 60 V C 2.080 178.246 176.094 0.120 0.000 1.056 60 V CA 2.273 64.624 62.300 0.085 0.000 1.022 60 V CB -0.609 31.260 31.823 0.078 0.000 0.641 60 V HN 0.404 nan 8.190 nan 0.000 0.445 61 F N 0.012 119.964 119.950 0.003 0.000 2.065 61 F HA -0.251 4.276 4.527 0.000 0.000 0.298 61 F C 2.142 177.944 175.800 0.002 0.000 1.112 61 F CA 1.974 59.975 58.000 0.001 0.000 1.212 61 F CB -0.263 38.736 39.000 -0.001 0.000 0.975 61 F HN 0.028 nan 8.300 nan 0.000 0.476 62 L N 0.123 121.522 121.223 0.292 0.000 2.042 62 L HA -0.255 4.085 4.340 0.000 0.000 0.210 62 L C 2.416 179.295 176.870 0.016 0.000 1.076 62 L CA 1.859 56.787 54.840 0.147 0.000 0.749 62 L CB -0.789 41.358 42.059 0.145 0.000 0.893 62 L HN 0.225 nan 8.230 nan 0.000 0.432 63 E N -0.128 120.085 120.200 0.022 0.000 2.058 63 E HA -0.231 4.119 4.350 0.000 0.000 0.194 63 E C 1.967 178.541 176.600 -0.044 0.000 0.997 63 E CA 1.396 57.793 56.400 -0.004 0.000 0.801 63 E CB -0.140 29.564 29.700 0.008 0.000 0.746 63 E HN 0.490 nan 8.360 nan 0.000 0.450 64 N N 0.365 119.014 118.700 -0.085 0.000 2.084 64 N HA -0.131 4.609 4.740 0.000 0.000 0.190 64 N C 2.016 177.442 175.510 -0.140 0.000 1.030 64 N CA 1.065 54.044 53.050 -0.117 0.000 0.849 64 N CB -0.425 37.969 38.487 -0.155 0.000 1.012 64 N HN 0.025 nan 8.380 nan 0.000 0.423 65 V N 2.160 121.938 119.914 -0.226 0.000 2.270 65 V HA -0.150 3.970 4.120 0.000 0.000 0.245 65 V C 2.334 178.386 176.094 -0.071 0.000 1.043 65 V CA 1.231 63.420 62.300 -0.185 0.000 1.014 65 V CB -0.520 31.139 31.823 -0.274 0.000 0.645 65 V HN 0.204 nan 8.190 nan 0.000 0.447 66 I N -0.057 120.483 120.570 -0.050 0.000 2.335 66 I HA -0.275 3.895 4.170 0.000 0.000 0.251 66 I C 2.725 178.843 176.117 0.002 0.000 1.129 66 I CA 1.803 63.098 61.300 -0.008 0.000 1.402 66 I CB -0.538 37.464 38.000 0.003 0.000 1.069 66 I HN 0.275 nan 8.210 nan 0.000 0.424 67 R N 1.322 121.813 120.500 -0.014 0.000 2.070 67 R HA -0.204 4.136 4.340 0.000 0.000 0.233 67 R C 1.819 178.117 176.300 -0.002 0.000 1.137 67 R CA 2.301 58.394 56.100 -0.011 0.000 0.945 67 R CB -0.163 30.123 30.300 -0.024 0.000 0.845 67 R HN 0.242 nan 8.270 nan 0.000 0.430 68 D N 0.287 120.688 120.400 0.002 0.000 2.144 68 D HA -0.064 4.576 4.640 0.000 0.000 0.200 68 D C 1.755 178.143 176.300 0.146 0.000 0.978 68 D CA 1.363 55.385 54.000 0.036 0.000 0.833 68 D CB -0.285 40.551 40.800 0.060 0.000 0.961 68 D HN 0.405 nan 8.370 nan 0.000 0.470 69 A N 0.551 123.445 122.820 0.124 0.000 1.859 69 A HA -0.197 4.123 4.320 0.000 0.000 0.217 69 A C 2.427 180.108 177.584 0.161 0.000 1.198 69 A CA 1.695 53.825 52.037 0.155 0.000 0.629 69 A CB -0.959 18.077 19.000 0.061 0.000 0.830 69 A HN 0.160 nan 8.150 nan 0.000 0.446 70 V N -0.155 119.812 119.914 0.088 0.000 2.594 70 V HA -0.205 3.915 4.120 0.000 0.000 0.253 70 V C 2.630 178.766 176.094 0.070 0.000 1.069 70 V CA 2.270 64.613 62.300 0.072 0.000 1.082 70 V CB -1.285 30.562 31.823 0.040 0.000 0.680 70 V HN 0.633 nan 8.190 nan 0.000 0.469 71 T N -0.852 113.724 114.554 0.037 0.000 2.708 71 T HA -0.201 4.149 4.350 0.000 0.000 0.266 71 T C 1.740 176.432 174.700 -0.014 0.000 1.037 71 T CA 1.791 63.868 62.100 -0.039 0.000 1.146 71 T CB -0.371 68.402 68.868 -0.158 0.000 0.865 71 T HN 0.508 nan 8.240 nan 0.000 0.435 72 Y N 1.529 121.871 120.300 0.070 0.000 2.274 72 Y HA -0.157 4.393 4.550 0.000 0.000 0.290 72 Y C 2.914 178.893 175.900 0.132 0.000 1.145 72 Y CA 1.051 59.220 58.100 0.115 0.000 1.203 72 Y CB -0.651 37.893 38.460 0.140 0.000 0.984 72 Y HN 0.202 nan 8.280 nan 0.000 0.533 73 T N -0.451 114.247 114.554 0.239 0.000 2.639 73 T HA -0.165 4.185 4.350 0.000 0.000 0.261 73 T C 1.638 176.408 174.700 0.117 0.000 1.053 73 T CA 1.523 63.715 62.100 0.154 0.000 1.158 73 T CB -0.290 68.641 68.868 0.105 0.000 0.863 73 T HN 0.358 nan 8.240 nan 0.000 0.413 74 E N 0.421 120.677 120.200 0.093 0.000 2.065 74 E HA -0.276 4.074 4.350 0.000 0.000 0.201 74 E C 2.106 178.751 176.600 0.075 0.000 1.016 74 E CA 1.785 58.225 56.400 0.066 0.000 0.818 74 E CB -0.365 29.365 29.700 0.050 0.000 0.749 74 E HN 0.568 nan 8.360 nan 0.000 0.453 75 H N -0.031 119.047 119.070 0.013 0.000 2.518 75 H HA -0.070 4.486 4.556 0.000 0.000 0.294 75 H C 1.277 176.627 175.328 0.036 0.000 1.083 75 H CA 1.422 57.475 56.048 0.009 0.000 1.264 75 H CB 0.068 29.818 29.762 -0.019 0.000 1.370 75 H HN 0.154 nan 8.280 nan 0.000 0.560 76 A N -0.122 122.697 122.820 -0.002 0.000 2.387 76 A HA 0.213 4.534 4.320 0.000 0.000 0.234 76 A C 0.565 178.126 177.584 -0.040 0.000 1.253 76 A CA 0.080 52.093 52.037 -0.041 0.000 0.894 76 A CB -0.013 19.032 19.000 0.075 0.000 0.963 76 A HN 0.446 nan 8.150 nan 0.000 0.508 77 K N -0.089 120.289 120.400 -0.037 0.000 3.150 77 K HA -0.179 4.141 4.320 0.000 0.000 0.267 77 K C -0.284 176.316 176.600 0.000 0.000 1.028 77 K CA 0.844 57.117 56.287 -0.022 0.000 0.753 77 K CB -1.250 31.225 32.500 -0.041 0.000 1.288 77 K HN 0.654 nan 8.250 nan 0.000 0.473 78 R N 0.207 120.719 120.500 0.019 0.000 2.902 78 R HA 0.399 4.739 4.340 0.000 0.000 0.258 78 R C 0.354 176.670 176.300 0.027 0.000 1.071 78 R CA -0.953 55.162 56.100 0.025 0.000 1.024 78 R CB 1.018 31.341 30.300 0.038 0.000 1.184 78 R HN 0.016 nan 8.270 nan 0.000 0.492 79 K N 0.425 120.839 120.400 0.024 0.000 2.646 79 K HA 0.203 4.523 4.320 0.000 0.000 0.206 79 K C -0.917 175.698 176.600 0.024 0.000 1.069 79 K CA 0.139 56.439 56.287 0.023 0.000 1.067 79 K CB 1.402 33.912 32.500 0.016 0.000 0.807 79 K HN 0.407 nan 8.250 nan 0.000 0.482 80 T N 0.887 115.458 114.554 0.029 0.000 3.078 80 T HA 0.154 4.504 4.350 0.000 0.000 0.328 80 T C -0.392 174.328 174.700 0.034 0.000 0.987 80 T CA -0.494 61.622 62.100 0.028 0.000 1.049 80 T CB 1.512 70.394 68.868 0.023 0.000 1.011 80 T HN -0.187 nan 8.240 nan 0.000 0.463 81 V N 4.985 124.920 119.914 0.035 0.000 2.458 81 V HA 0.200 4.320 4.120 0.000 0.000 0.287 81 V C 1.407 177.517 176.094 0.026 0.000 1.009 81 V CA -0.017 62.306 62.300 0.037 0.000 1.091 81 V CB -0.232 31.611 31.823 0.034 0.000 0.960 81 V HN 1.003 nan 8.190 nan 0.000 0.476 82 T N 2.612 117.177 114.554 0.019 0.000 2.897 82 T HA 0.639 4.989 4.350 0.000 0.000 0.278 82 T C 1.297 175.981 174.700 -0.026 0.000 0.981 82 T CA -0.103 61.998 62.100 0.001 0.000 0.973 82 T CB 1.753 70.619 68.868 -0.004 0.000 1.092 82 T HN 0.627 nan 8.240 nan 0.000 0.543 83 A N 0.814 123.621 122.820 -0.022 0.000 1.858 83 A HA 0.001 4.321 4.320 0.000 0.000 0.216 83 A C 2.425 179.921 177.584 -0.146 0.000 1.190 83 A CA 1.412 53.434 52.037 -0.025 0.000 0.617 83 A CB -0.966 18.069 19.000 0.058 0.000 0.827 83 A HN 0.777 nan 8.150 nan 0.000 0.443 84 M N 0.306 119.779 119.600 -0.212 0.000 2.267 84 M HA -0.140 4.340 4.480 0.000 0.000 0.263 84 M C 1.310 177.232 176.300 -0.631 0.000 1.063 84 M CA 1.221 56.219 55.300 -0.502 0.000 1.090 84 M CB -1.475 30.846 32.600 -0.464 0.000 1.392 84 M HN 0.396 nan 8.290 nan 0.000 0.422 85 D N -0.107 120.130 120.400 -0.272 0.000 2.097 85 D HA -0.089 4.552 4.640 0.000 0.000 0.197 85 D C 2.271 178.486 176.300 -0.142 0.000 0.984 85 D CA 1.043 54.961 54.000 -0.137 0.000 0.826 85 D CB -0.142 40.674 40.800 0.027 0.000 0.973 85 D HN 0.163 nan 8.370 nan 0.000 0.460 86 V N 1.046 120.880 119.914 -0.133 0.000 2.343 86 V HA -0.209 3.911 4.120 0.000 0.000 0.247 86 V C 2.684 178.680 176.094 -0.165 0.000 1.051 86 V CA 1.018 63.248 62.300 -0.116 0.000 1.036 86 V CB -0.293 31.457 31.823 -0.122 0.000 0.654 86 V HN 0.031 nan 8.190 nan 0.000 0.451 87 V N -0.887 118.872 119.914 -0.259 0.000 2.255 87 V HA -0.333 3.787 4.120 0.000 0.000 0.247 87 V C 2.119 178.112 176.094 -0.169 0.000 1.051 87 V CA 2.387 64.538 62.300 -0.247 0.000 1.018 87 V CB -0.946 30.684 31.823 -0.322 0.000 0.641 87 V HN 0.575 nan 8.190 nan 0.000 0.445 88 Y N 0.262 120.433 120.300 -0.216 0.000 2.256 88 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 88 Y C 2.537 178.315 175.900 -0.203 0.000 1.155 88 Y CA 0.683 58.594 58.100 -0.315 0.000 1.203 88 Y CB -0.373 37.644 38.460 -0.738 0.000 0.980 88 Y HN 0.264 nan 8.280 nan 0.000 0.530 89 A N 0.185 123.010 122.820 0.008 0.000 1.897 89 A HA -0.098 4.222 4.320 0.000 0.000 0.215 89 A C 2.119 179.718 177.584 0.026 0.000 1.181 89 A CA 0.990 53.090 52.037 0.105 0.000 0.620 89 A CB -0.873 18.184 19.000 0.096 0.000 0.821 89 A HN 0.450 nan 8.150 nan 0.000 0.443 90 L N -0.638 120.571 121.223 -0.023 0.000 2.191 90 L HA -0.158 4.182 4.340 0.000 0.000 0.212 90 L C 2.586 179.459 176.870 0.005 0.000 1.103 90 L CA 1.664 56.484 54.840 -0.033 0.000 0.769 90 L CB -0.359 41.673 42.059 -0.046 0.000 0.908 90 L HN 0.500 nan 8.230 nan 0.000 0.438 91 K N 0.384 120.805 120.400 0.034 0.000 2.062 91 K HA -0.119 4.201 4.320 0.000 0.000 0.205 91 K C 2.234 178.864 176.600 0.050 0.000 1.051 91 K CA 0.743 57.064 56.287 0.055 0.000 0.941 91 K CB 0.097 32.648 32.500 0.086 0.000 0.719 91 K HN 0.166 nan 8.250 nan 0.000 0.440 92 R N 0.507 121.046 120.500 0.066 0.000 2.139 92 R HA -0.140 4.200 4.340 0.000 0.000 0.243 92 R C 1.362 177.679 176.300 0.027 0.000 1.145 92 R CA 1.457 57.594 56.100 0.062 0.000 0.976 92 R CB -0.077 30.285 30.300 0.103 0.000 0.866 92 R HN 0.392 nan 8.270 nan 0.000 0.449 93 Q N -0.487 119.317 119.800 0.008 0.000 2.217 93 Q HA 0.140 4.480 4.340 0.000 0.000 0.226 93 Q C 0.461 176.462 176.000 0.001 0.000 0.875 93 Q CA 0.246 56.041 55.803 -0.014 0.000 0.974 93 Q CB 1.075 29.773 28.738 -0.067 0.000 1.079 93 Q HN 0.495 nan 8.270 nan 0.000 0.463 94 G N 2.056 110.865 108.800 0.015 0.000 2.168 94 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 94 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 94 G C 0.140 175.055 174.900 0.025 0.000 0.997 94 G CA 0.012 45.124 45.100 0.021 0.000 0.708 94 G HN 0.278 nan 8.290 nan 0.000 0.520 95 R N 1.117 121.634 120.500 0.028 0.000 2.860 95 R HA 0.270 4.610 4.340 0.000 0.000 0.282 95 R C -0.104 176.215 176.300 0.032 0.000 1.408 95 R CA -0.265 55.857 56.100 0.037 0.000 1.636 95 R CB 0.256 30.600 30.300 0.072 0.000 1.187 95 R HN 0.230 nan 8.270 nan 0.000 0.611 96 T N 2.589 117.164 114.554 0.035 0.000 2.902 96 T HA 0.083 4.433 4.350 0.000 0.000 0.301 96 T C 0.255 174.998 174.700 0.072 0.000 1.012 96 T CA 0.006 62.150 62.100 0.073 0.000 1.151 96 T CB 0.608 69.546 68.868 0.116 0.000 0.946 96 T HN 0.230 nan 8.240 nan 0.000 0.542 97 L N 4.324 125.609 121.223 0.102 0.000 2.307 97 L HA 0.505 4.845 4.340 0.000 0.000 0.284 97 L C -1.348 175.698 176.870 0.293 0.000 1.023 97 L CA -0.803 54.098 54.840 0.102 0.000 0.810 97 L CB 0.677 42.717 42.059 -0.032 0.000 1.231 97 L HN 0.471 nan 8.230 nan 0.000 0.423 98 Y N 4.476 124.798 120.300 0.037 0.000 2.350 98 Y HA 0.532 5.082 4.550 0.000 0.000 0.340 98 Y C 1.197 177.179 175.900 0.137 0.000 1.006 98 Y CA -0.542 57.598 58.100 0.067 0.000 1.166 98 Y CB 1.320 39.813 38.460 0.056 0.000 1.168 98 Y HN 0.823 nan 8.280 nan 0.000 0.502 99 G N 2.958 111.895 108.800 0.229 0.000 2.140 99 G HA2 -0.261 3.699 3.960 0.000 0.000 0.211 99 G HA3 -0.261 3.699 3.960 0.000 0.000 0.211 99 G C -0.214 174.889 174.900 0.338 0.000 1.013 99 G CA -0.444 44.785 45.100 0.215 0.000 0.705 99 G HN 0.409 nan 8.290 nan 0.000 0.508 100 F N 1.339 121.275 119.950 -0.023 0.000 2.925 100 F HA 0.546 5.073 4.527 0.000 0.000 0.302 100 F C 1.238 176.999 175.800 -0.065 0.000 1.189 100 F CA -0.604 57.374 58.000 -0.037 0.000 1.346 100 F CB 0.702 39.680 39.000 -0.036 0.000 0.954 100 F HN 1.032 nan 8.300 nan 0.000 0.506 101 G N 0.335 109.194 108.800 0.099 0.000 3.224 101 G HA2 0.173 4.133 3.960 0.000 0.000 0.684 101 G HA3 0.173 4.133 3.960 0.000 0.000 0.684 101 G C 0.406 175.287 174.900 -0.032 0.000 1.180 101 G CA -0.697 44.409 45.100 0.010 0.000 1.099 101 G HN 0.732 nan 8.290 nan 0.000 0.476 102 G N 0.000 108.770 108.800 -0.050 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925