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 3dll_1_T DATA FIRST_RESID 2 DATA SEQUENCE AHKKGVGSSK NGRDSNPKYL GVKKFGGEVV KAGNILVRQR GTKFKAGQGV DATA SEQUENCE GMGRDHTLFA LSDGKVVFIN KGKGARFISI EAAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.730 177.584 0.244 0.000 1.274 2 A CA 0.000 52.119 52.037 0.137 0.000 0.836 2 A CB 0.000 19.144 19.000 0.240 0.000 0.831 3 H N -1.250 117.820 119.070 -0.001 0.000 5.234 3 H HA 0.125 4.681 4.556 0.000 0.000 0.087 3 H C 0.283 175.610 175.328 -0.001 0.000 1.319 3 H CA 1.297 57.345 56.048 -0.001 0.000 0.456 3 H CB -0.661 29.100 29.762 -0.001 0.000 1.593 3 H HN 1.268 nan 8.280 nan 0.000 0.095 4 K N -0.013 119.882 120.400 -0.842 0.000 2.319 4 K HA 0.048 4.368 4.320 0.000 0.000 0.119 4 K C -0.609 175.631 176.600 -0.601 0.000 1.477 4 K CA 0.010 55.936 56.287 -0.600 0.000 0.670 4 K CB -0.832 31.535 32.500 -0.220 0.000 2.900 4 K HN 0.196 nan 8.250 nan 0.000 0.679 5 K N 2.148 122.109 120.400 -0.731 0.000 2.386 5 K HA 0.437 4.757 4.320 0.000 0.000 0.249 5 K C 0.831 177.407 176.600 -0.039 0.000 1.055 5 K CA 0.348 56.547 56.287 -0.147 0.000 0.930 5 K CB 0.091 32.697 32.500 0.177 0.000 1.230 5 K HN 0.303 nan 8.250 nan 0.000 0.507 6 G N -0.357 108.485 108.800 0.069 0.000 2.442 6 G HA2 0.227 4.187 3.960 0.000 0.000 0.249 6 G HA3 0.227 4.187 3.960 0.000 0.000 0.249 6 G C 0.877 175.863 174.900 0.142 0.000 1.263 6 G CA -0.649 44.498 45.100 0.078 0.000 0.846 6 G HN 0.246 nan 8.290 nan 0.000 0.555 7 V N 2.978 122.956 119.914 0.106 0.000 2.288 7 V HA -0.105 4.015 4.120 0.000 0.000 0.229 7 V C 1.960 178.086 176.094 0.054 0.000 0.983 7 V CA 1.952 64.305 62.300 0.090 0.000 1.006 7 V CB -1.247 30.606 31.823 0.050 0.000 0.660 7 V HN 0.880 nan 8.190 nan 0.000 0.490 8 G N -0.046 108.772 108.800 0.031 0.000 2.504 8 G HA2 0.434 4.394 3.960 0.000 0.000 0.326 8 G HA3 0.434 4.394 3.960 0.000 0.000 0.326 8 G C -0.131 174.779 174.900 0.017 0.000 1.073 8 G CA -0.045 45.064 45.100 0.015 0.000 1.030 8 G HN 0.427 nan 8.290 nan 0.000 0.448 9 S N 1.277 116.987 115.700 0.018 0.000 3.508 9 S HA -0.121 4.349 4.470 0.000 0.000 0.422 9 S C 1.254 175.862 174.600 0.013 0.000 1.146 9 S CA 0.374 58.584 58.200 0.017 0.000 0.893 9 S CB 0.043 63.249 63.200 0.011 0.000 0.629 9 S HN 0.788 nan 8.310 nan 0.000 0.468 10 S N 3.995 119.703 115.700 0.014 0.000 2.584 10 S HA 0.365 4.835 4.470 0.000 0.000 0.270 10 S C -0.041 174.563 174.600 0.006 0.000 1.346 10 S CA -0.806 57.400 58.200 0.010 0.000 1.018 10 S CB 0.296 63.502 63.200 0.010 0.000 0.899 10 S HN 0.647 nan 8.310 nan 0.000 0.542 11 K N 1.311 121.713 120.400 0.004 0.000 6.399 11 K HA -0.118 4.202 4.320 0.000 0.000 0.786 11 K C -0.637 175.964 176.600 0.001 0.000 1.948 11 K CA 0.279 56.567 56.287 0.002 0.000 1.668 11 K CB -1.244 31.258 32.500 0.002 0.000 2.091 11 K HN 0.684 nan 8.250 nan 0.000 0.304 12 N N 0.297 118.997 118.700 0.000 0.000 3.512 12 N HA 0.668 5.408 4.740 0.000 0.000 0.360 12 N C 0.445 175.953 175.510 -0.002 0.000 1.593 12 N CA -0.335 52.715 53.050 -0.001 0.000 0.672 12 N CB 1.776 40.263 38.487 -0.001 0.000 2.105 12 N HN 0.552 nan 8.380 nan 0.000 0.645 13 G N 0.323 109.121 108.800 -0.003 0.000 4.882 13 G HA2 0.020 3.980 3.960 0.000 0.000 0.210 13 G HA3 0.020 3.980 3.960 0.000 0.000 0.210 13 G C -0.389 174.507 174.900 -0.005 0.000 0.811 13 G CA -0.404 44.694 45.100 -0.004 0.000 0.832 13 G HN 0.423 nan 8.290 nan 0.000 0.467 14 R N 1.358 121.855 120.500 -0.005 0.000 2.490 14 R HA 0.503 4.843 4.340 0.000 0.000 0.280 14 R C 0.031 176.326 176.300 -0.007 0.000 1.077 14 R CA 0.254 56.351 56.100 -0.006 0.000 1.065 14 R CB 0.161 30.458 30.300 -0.005 0.000 1.003 14 R HN 0.102 nan 8.270 nan 0.000 0.470 15 D N 0.873 121.268 120.400 -0.009 0.000 10.804 15 D HA -0.204 4.436 4.640 0.000 0.000 0.364 15 D C -0.711 175.581 176.300 -0.013 0.000 3.053 15 D CA 1.225 55.218 54.000 -0.011 0.000 2.493 15 D CB -0.425 40.370 40.800 -0.010 0.000 1.114 15 D HN 0.604 nan 8.370 nan 0.000 0.990 16 S N -0.473 115.217 115.700 -0.017 0.000 4.205 16 S HA 0.539 5.009 4.470 0.000 0.000 0.268 16 S C -1.038 173.549 174.600 -0.022 0.000 1.082 16 S CA -0.602 57.586 58.200 -0.020 0.000 1.431 16 S CB 1.131 64.316 63.200 -0.025 0.000 1.370 16 S HN 0.519 nan 8.310 nan 0.000 0.740 17 N N 0.787 119.469 118.700 -0.030 0.000 2.264 17 N HA 0.310 5.050 4.740 0.000 0.000 0.288 17 N C -2.497 172.980 175.510 -0.054 0.000 1.094 17 N CA -1.141 51.890 53.050 -0.032 0.000 0.817 17 N CB 1.966 40.438 38.487 -0.024 0.000 1.604 17 N HN 0.150 nan 8.380 nan 0.000 0.473 18 P HA -0.227 nan 4.420 nan 0.000 0.219 18 P C -0.204 176.986 177.300 -0.183 0.000 1.144 18 P CA 1.258 64.305 63.100 -0.089 0.000 0.806 18 P CB 0.100 31.786 31.700 -0.024 0.000 0.771 19 K N -2.971 117.363 120.400 -0.110 0.000 1.737 19 K HA -0.273 4.047 4.320 0.000 0.000 0.650 19 K C -0.977 175.539 176.600 -0.140 0.000 1.663 19 K CA 0.662 56.885 56.287 -0.106 0.000 1.222 19 K CB -1.519 30.909 32.500 -0.121 0.000 2.057 19 K HN 0.030 nan 8.250 nan 0.000 0.640 20 Y N -1.115 119.184 120.300 -0.003 0.000 1.953 20 Y HA 0.285 4.835 4.550 -0.000 0.000 0.310 20 Y C -0.778 175.119 175.900 -0.004 0.000 1.281 20 Y CA -0.263 57.836 58.100 -0.001 0.000 1.725 20 Y CB -0.166 38.293 38.460 -0.001 0.000 1.240 20 Y HN 0.643 nan 8.280 nan 0.000 0.383 21 L N 1.112 122.454 121.223 0.200 0.000 2.786 21 L HA 0.909 5.249 4.340 0.000 0.000 0.259 21 L C 0.609 177.528 176.870 0.082 0.000 1.099 21 L CA -0.448 54.451 54.840 0.098 0.000 0.995 21 L CB 2.205 44.295 42.059 0.053 0.000 1.580 21 L HN 0.866 nan 8.230 nan 0.000 0.373 22 G N -0.158 108.660 108.800 0.030 0.000 2.418 22 G HA2 -0.065 3.895 3.960 0.000 0.000 0.206 22 G HA3 -0.065 3.895 3.960 0.000 0.000 0.206 22 G C -1.192 173.675 174.900 -0.055 0.000 1.202 22 G CA -0.298 44.810 45.100 0.014 0.000 1.061 22 G HN 0.600 nan 8.290 nan 0.000 0.563 23 V N 0.908 120.822 119.914 -0.001 0.000 2.975 23 V HA 0.831 4.951 4.120 0.000 0.000 0.318 23 V C 0.679 176.756 176.094 -0.028 0.000 1.077 23 V CA -0.039 62.197 62.300 -0.108 0.000 1.000 23 V CB 1.688 33.485 31.823 -0.043 0.000 1.066 23 V HN 0.895 nan 8.190 nan 0.000 0.452 24 K N -0.062 120.176 120.400 -0.271 0.000 2.735 24 K HA 0.275 4.595 4.320 0.000 0.000 0.197 24 K C -0.297 176.206 176.600 -0.162 0.000 1.468 24 K CA 0.047 56.293 56.287 -0.069 0.000 1.109 24 K CB 0.367 32.839 32.500 -0.046 0.000 1.732 24 K HN 0.463 nan 8.250 nan 0.000 0.541 25 K N 1.699 121.866 120.400 -0.389 0.000 2.235 25 K HA 0.439 4.759 4.320 0.000 0.000 0.266 25 K C -0.484 175.838 176.600 -0.464 0.000 0.980 25 K CA -0.385 55.769 56.287 -0.222 0.000 0.849 25 K CB 0.656 33.118 32.500 -0.063 0.000 1.098 25 K HN -0.140 nan 8.250 nan 0.000 0.445 26 F N -0.370 119.624 119.950 0.073 0.000 2.458 26 F HA 0.324 4.851 4.527 0.000 0.000 0.330 26 F C 1.522 177.258 175.800 -0.106 0.000 1.082 26 F CA -1.110 56.854 58.000 -0.061 0.000 0.995 26 F CB 1.161 40.072 39.000 -0.149 0.000 1.170 26 F HN 0.664 nan 8.300 nan 0.000 0.478 27 G N 1.040 109.715 108.800 -0.208 0.000 2.424 27 G HA2 0.312 4.272 3.960 0.000 0.000 0.291 27 G HA3 0.312 4.272 3.960 0.000 0.000 0.291 27 G C 0.815 175.716 174.900 0.001 0.000 0.712 27 G CA 0.828 45.886 45.100 -0.070 0.000 1.874 27 G HN 1.242 nan 8.290 nan 0.000 0.434 28 G N 1.209 110.038 108.800 0.048 0.000 3.743 28 G HA2 -0.097 3.863 3.960 0.000 0.000 0.220 28 G HA3 -0.097 3.863 3.960 0.000 0.000 0.220 28 G C 0.224 175.155 174.900 0.051 0.000 0.914 28 G CA -0.143 44.981 45.100 0.040 0.000 0.851 28 G HN 0.573 nan 8.290 nan 0.000 0.573 29 E N -0.218 120.024 120.200 0.071 0.000 2.385 29 E HA 0.542 4.892 4.350 0.000 0.000 0.254 29 E C -0.498 176.135 176.600 0.057 0.000 1.228 29 E CA -0.356 56.086 56.400 0.070 0.000 0.956 29 E CB 1.922 31.677 29.700 0.091 0.000 1.116 29 E HN 0.029 nan 8.360 nan 0.000 0.507 30 V N 2.770 122.712 119.914 0.047 0.000 2.340 30 V HA 0.072 4.192 4.120 0.000 0.000 0.277 30 V C 0.705 176.819 176.094 0.034 0.000 1.017 30 V CA -0.520 61.803 62.300 0.037 0.000 0.820 30 V CB 0.491 32.331 31.823 0.029 0.000 1.028 30 V HN 0.588 nan 8.190 nan 0.000 0.436 31 V N 2.666 122.599 119.914 0.032 0.000 3.947 31 V HA 0.379 4.499 4.120 0.000 0.000 0.232 31 V C 0.551 176.658 176.094 0.023 0.000 0.792 31 V CA 0.980 63.295 62.300 0.027 0.000 0.959 31 V CB -0.055 31.780 31.823 0.019 0.000 1.043 31 V HN 0.878 nan 8.190 nan 0.000 0.360 32 K N -2.637 117.775 120.400 0.020 0.000 3.537 32 K HA 0.515 4.835 4.320 0.000 0.000 0.472 32 K C -0.456 176.159 176.600 0.025 0.000 0.784 32 K CA -0.271 56.029 56.287 0.021 0.000 0.726 32 K CB 0.082 32.597 32.500 0.025 0.000 1.445 32 K HN 1.026 nan 8.250 nan 0.000 0.585 33 A N 1.030 123.870 122.820 0.033 0.000 3.076 33 A HA 0.424 4.744 4.320 0.000 0.000 0.269 33 A C 0.786 178.423 177.584 0.088 0.000 1.916 33 A CA 1.219 53.284 52.037 0.047 0.000 1.492 33 A CB -1.813 17.211 19.000 0.040 0.000 1.000 33 A HN 1.251 nan 8.150 nan 0.000 0.615 34 G N 0.705 109.574 108.800 0.114 0.000 2.165 34 G HA2 -0.217 3.743 3.960 0.000 0.000 0.226 34 G HA3 -0.217 3.743 3.960 0.000 0.000 0.226 34 G C -0.188 174.831 174.900 0.197 0.000 1.035 34 G CA -0.100 45.157 45.100 0.262 0.000 0.744 34 G HN 0.746 nan 8.290 nan 0.000 0.501 35 N N 0.270 119.035 118.700 0.108 0.000 2.431 35 N HA 0.250 4.990 4.740 0.000 0.000 0.265 35 N C 0.804 176.364 175.510 0.083 0.000 1.184 35 N CA -0.312 52.782 53.050 0.074 0.000 0.943 35 N CB 0.746 39.259 38.487 0.042 0.000 1.080 35 N HN 0.286 nan 8.380 nan 0.000 0.477 36 I N 4.042 124.655 120.570 0.071 0.000 2.680 36 I HA -0.154 4.016 4.170 0.000 0.000 0.286 36 I C 1.111 177.222 176.117 -0.009 0.000 1.144 36 I CA -0.034 61.298 61.300 0.052 0.000 1.370 36 I CB 0.340 38.346 38.000 0.010 0.000 1.420 36 I HN 0.468 nan 8.210 nan 0.000 0.540 37 L N 7.585 128.790 121.223 -0.030 0.000 2.202 37 L HA 0.119 4.459 4.340 0.000 0.000 0.205 37 L C 0.364 177.110 176.870 -0.206 0.000 1.083 37 L CA 0.824 55.596 54.840 -0.113 0.000 0.790 37 L CB -0.298 41.701 42.059 -0.100 0.000 0.942 37 L HN 0.338 nan 8.230 nan 0.000 0.452 38 V N -0.697 119.108 119.914 -0.182 0.000 2.851 38 V HA 0.431 4.551 4.120 0.000 0.000 0.307 38 V C -0.617 175.383 176.094 -0.157 0.000 1.129 38 V CA -0.869 61.277 62.300 -0.257 0.000 0.932 38 V CB 2.383 33.919 31.823 -0.477 0.000 1.024 38 V HN 0.061 nan 8.190 nan 0.000 0.426 39 R N 2.951 123.371 120.500 -0.133 0.000 2.514 39 R HA 0.813 5.153 4.340 0.000 0.000 0.301 39 R C -0.768 175.493 176.300 -0.066 0.000 0.962 39 R CA -0.547 55.514 56.100 -0.064 0.000 0.882 39 R CB 2.107 32.388 30.300 -0.032 0.000 1.143 39 R HN 0.920 nan 8.270 nan 0.000 0.452 40 Q N 1.163 120.948 119.800 -0.026 0.000 2.685 40 Q HA 0.437 4.777 4.340 0.000 0.000 0.301 40 Q C -0.109 175.881 176.000 -0.016 0.000 0.924 40 Q CA -1.170 54.625 55.803 -0.013 0.000 0.755 40 Q CB 1.201 29.944 28.738 0.009 0.000 1.470 40 Q HN 0.157 nan 8.270 nan 0.000 0.434 41 R N 0.180 120.656 120.500 -0.041 0.000 2.048 41 R HA 0.146 4.486 4.340 0.000 0.000 0.224 41 R C 1.349 177.475 176.300 -0.289 0.000 1.163 41 R CA 1.727 57.756 56.100 -0.119 0.000 0.956 41 R CB -0.813 29.435 30.300 -0.086 0.000 0.849 41 R HN 0.792 nan 8.270 nan 0.000 0.435 42 G N -0.437 108.254 108.800 -0.181 0.000 3.387 42 G HA2 0.081 4.041 3.960 0.000 0.000 0.195 42 G HA3 0.081 4.041 3.960 0.000 0.000 0.195 42 G C -0.497 174.534 174.900 0.218 0.000 1.853 42 G CA 0.100 45.097 45.100 -0.170 0.000 0.879 42 G HN 0.249 nan 8.290 nan 0.000 0.651 43 T N 0.607 115.273 114.554 0.187 0.000 3.542 43 T HA 0.252 4.602 4.350 0.000 0.000 0.276 43 T C 0.850 175.598 174.700 0.080 0.000 1.412 43 T CA -0.514 61.679 62.100 0.155 0.000 1.664 43 T CB 1.473 70.405 68.868 0.108 0.000 0.863 43 T HN 0.312 nan 8.240 nan 0.000 0.661 44 K N 1.545 122.027 120.400 0.137 0.000 2.057 44 K HA 0.098 4.418 4.320 0.000 0.000 0.206 44 K C -0.108 176.493 176.600 0.001 0.000 1.050 44 K CA 0.956 57.312 56.287 0.115 0.000 0.935 44 K CB -0.184 32.486 32.500 0.283 0.000 0.715 44 K HN 0.376 nan 8.250 nan 0.000 0.439 45 F N 2.219 122.081 119.950 -0.146 0.000 2.350 45 F HA 0.301 4.828 4.527 -0.000 0.000 0.365 45 F C 0.052 175.690 175.800 -0.271 0.000 1.122 45 F CA -0.922 56.932 58.000 -0.242 0.000 1.139 45 F CB 0.832 39.692 39.000 -0.234 0.000 1.220 45 F HN -0.290 nan 8.300 nan 0.000 0.499 46 K N 2.774 122.959 120.400 -0.358 0.000 2.383 46 K HA 0.459 4.779 4.320 0.000 0.000 0.286 46 K C 0.244 176.708 176.600 -0.226 0.000 1.051 46 K CA -0.113 55.974 56.287 -0.333 0.000 0.974 46 K CB 0.455 32.627 32.500 -0.546 0.000 0.968 46 K HN 0.652 nan 8.250 nan 0.000 0.475 47 A N 2.479 125.261 122.820 -0.064 0.000 2.475 47 A HA 0.463 4.783 4.320 0.000 0.000 0.239 47 A C 0.788 178.428 177.584 0.094 0.000 1.087 47 A CA 0.774 52.809 52.037 -0.003 0.000 0.779 47 A CB 0.022 19.012 19.000 -0.017 0.000 1.036 47 A HN 0.751 nan 8.150 nan 0.000 0.506 48 G N -1.145 107.704 108.800 0.083 0.000 3.214 48 G HA2 0.471 4.431 3.960 0.000 0.000 0.188 48 G HA3 0.471 4.431 3.960 0.000 0.000 0.188 48 G C -0.570 174.342 174.900 0.020 0.000 1.126 48 G CA -0.144 45.025 45.100 0.114 0.000 0.796 48 G HN 0.865 nan 8.290 nan 0.000 0.631 49 Q N 0.404 120.208 119.800 0.006 0.000 2.295 49 Q HA 0.442 4.782 4.340 0.000 0.000 0.259 49 Q C 0.908 176.885 176.000 -0.038 0.000 0.976 49 Q CA 0.745 56.534 55.803 -0.023 0.000 0.923 49 Q CB 0.552 29.275 28.738 -0.024 0.000 1.185 49 Q HN 1.458 nan 8.270 nan 0.000 0.410 50 G N 2.614 111.374 108.800 -0.065 0.000 2.308 50 G HA2 -0.232 3.728 3.960 0.000 0.000 0.221 50 G HA3 -0.232 3.728 3.960 0.000 0.000 0.221 50 G C -0.330 174.481 174.900 -0.150 0.000 1.032 50 G CA 0.005 45.054 45.100 -0.085 0.000 0.623 50 G HN 0.579 nan 8.290 nan 0.000 0.506 51 V N 1.704 121.526 119.914 -0.153 0.000 2.448 51 V HA 0.765 4.885 4.120 0.000 0.000 0.295 51 V C 0.990 176.926 176.094 -0.264 0.000 1.025 51 V CA 0.235 62.389 62.300 -0.243 0.000 0.859 51 V CB 1.329 33.062 31.823 -0.150 0.000 0.988 51 V HN 0.814 nan 8.190 nan 0.000 0.431 52 G N 3.625 112.128 108.800 -0.495 0.000 2.702 52 G HA2 0.697 4.657 3.960 0.000 0.000 0.254 52 G HA3 0.697 4.657 3.960 0.000 0.000 0.254 52 G C -0.852 174.004 174.900 -0.073 0.000 1.380 52 G CA -0.671 44.246 45.100 -0.305 0.000 1.042 52 G HN 0.582 nan 8.290 nan 0.000 0.557 53 M N 0.011 119.721 119.600 0.183 0.000 2.327 53 M HA 0.558 5.038 4.480 0.000 0.000 0.298 53 M C 0.139 176.611 176.300 0.286 0.000 1.065 53 M CA -0.525 54.918 55.300 0.237 0.000 0.916 53 M CB 1.913 34.531 32.600 0.030 0.000 1.630 53 M HN 0.691 nan 8.290 nan 0.000 0.442 54 G N 2.326 111.233 108.800 0.178 0.000 2.507 54 G HA2 0.236 4.196 3.960 0.000 0.000 0.271 54 G HA3 0.236 4.196 3.960 0.000 0.000 0.271 54 G C 0.424 175.321 174.900 -0.004 0.000 1.189 54 G CA -0.465 44.611 45.100 -0.041 0.000 0.859 54 G HN 1.038 nan 8.290 nan 0.000 0.542 55 R N 0.167 120.653 120.500 -0.024 0.000 2.189 55 R HA -0.240 4.100 4.340 0.000 0.000 0.252 55 R C 1.359 177.729 176.300 0.116 0.000 1.134 55 R CA 2.392 58.502 56.100 0.018 0.000 0.954 55 R CB -0.313 29.987 30.300 0.001 0.000 0.890 55 R HN 0.718 nan 8.270 nan 0.000 0.443 56 D N -1.131 119.346 120.400 0.127 0.000 2.676 56 D HA 0.018 4.658 4.640 0.000 0.000 0.239 56 D C -0.638 175.877 176.300 0.359 0.000 1.213 56 D CA -0.082 54.053 54.000 0.224 0.000 0.835 56 D CB -0.249 40.591 40.800 0.067 0.000 1.009 56 D HN 0.435 nan 8.370 nan 0.000 0.479 57 H N -2.678 116.395 119.070 0.005 0.000 2.958 57 H HA -0.173 4.383 4.556 -0.000 0.000 0.274 57 H C -0.120 175.213 175.328 0.010 0.000 1.184 57 H CA 0.865 56.920 56.048 0.013 0.000 1.143 57 H CB -2.686 27.081 29.762 0.007 0.000 1.297 57 H HN 0.264 nan 8.280 nan 0.000 0.356 58 T N 1.490 116.110 114.554 0.109 0.000 2.828 58 T HA 0.449 4.799 4.350 0.000 0.000 0.290 58 T C 0.664 175.435 174.700 0.118 0.000 1.019 58 T CA -0.509 61.630 62.100 0.066 0.000 1.031 58 T CB 1.129 70.011 68.868 0.023 0.000 1.001 58 T HN 0.057 nan 8.240 nan 0.000 0.531 59 L N 3.265 124.553 121.223 0.107 0.000 2.406 59 L HA 0.498 4.838 4.340 0.000 0.000 0.270 59 L C -0.783 176.205 176.870 0.196 0.000 0.982 59 L CA -0.705 54.215 54.840 0.133 0.000 0.843 59 L CB 0.754 42.809 42.059 -0.008 0.000 1.225 59 L HN 0.639 nan 8.230 nan 0.000 0.412 60 F N 0.955 120.877 119.950 -0.047 0.000 2.507 60 F HA 0.914 5.441 4.527 0.000 0.000 0.327 60 F C 0.285 176.067 175.800 -0.030 0.000 1.068 60 F CA -1.968 56.008 58.000 -0.040 0.000 0.965 60 F CB 1.019 40.001 39.000 -0.031 0.000 1.192 60 F HN 0.474 nan 8.300 nan 0.000 0.476 61 A N 3.634 126.408 122.820 -0.076 0.000 2.362 61 A HA 0.492 4.812 4.320 0.000 0.000 0.276 61 A C 0.732 178.209 177.584 -0.179 0.000 1.153 61 A CA -0.522 51.427 52.037 -0.146 0.000 0.813 61 A CB 0.151 19.124 19.000 -0.045 0.000 1.081 61 A HN 0.884 nan 8.150 nan 0.000 0.507 62 L N 2.427 123.503 121.223 -0.245 0.000 2.049 62 L HA -0.033 4.307 4.340 0.000 0.000 0.203 62 L C 2.301 179.125 176.870 -0.076 0.000 1.074 62 L CA 2.163 56.895 54.840 -0.179 0.000 0.749 62 L CB -1.929 40.012 42.059 -0.195 0.000 0.907 62 L HN 0.887 nan 8.230 nan 0.000 0.439 63 S N -0.655 115.004 115.700 -0.068 0.000 2.078 63 S HA 0.191 4.661 4.470 0.000 0.000 0.194 63 S C -0.205 174.385 174.600 -0.017 0.000 1.346 63 S CA -0.322 57.858 58.200 -0.034 0.000 1.309 63 S CB 0.370 63.551 63.200 -0.031 0.000 0.721 63 S HN 0.272 nan 8.310 nan 0.000 0.396 64 D N -2.872 117.523 120.400 -0.008 0.000 2.692 64 D HA 0.697 5.337 4.640 0.000 0.000 0.303 64 D C 0.141 176.444 176.300 0.006 0.000 1.278 64 D CA 0.377 54.378 54.000 0.003 0.000 0.852 64 D CB 1.317 42.121 40.800 0.006 0.000 1.375 64 D HN 0.930 nan 8.370 nan 0.000 0.453 65 G N 0.113 108.921 108.800 0.013 0.000 2.254 65 G HA2 0.042 4.002 3.960 0.000 0.000 0.193 65 G HA3 0.042 4.002 3.960 0.000 0.000 0.193 65 G C -1.316 173.600 174.900 0.027 0.000 1.233 65 G CA -0.419 44.691 45.100 0.017 0.000 1.290 65 G HN 0.537 nan 8.290 nan 0.000 0.517 66 K N 0.481 120.901 120.400 0.034 0.000 2.640 66 K HA 0.584 4.904 4.320 0.000 0.000 0.245 66 K C -0.063 176.581 176.600 0.073 0.000 0.962 66 K CA -0.618 55.698 56.287 0.049 0.000 0.896 66 K CB 1.706 34.232 32.500 0.043 0.000 1.147 66 K HN 0.542 nan 8.250 nan 0.000 0.445 67 V N 4.172 124.142 119.914 0.093 0.000 2.625 67 V HA -0.035 4.085 4.120 0.000 0.000 0.305 67 V C -0.152 176.073 176.094 0.218 0.000 1.055 67 V CA 0.331 62.725 62.300 0.156 0.000 1.209 67 V CB 0.563 32.501 31.823 0.190 0.000 0.877 67 V HN 0.409 nan 8.190 nan 0.000 0.489 68 V N 6.412 126.483 119.914 0.261 0.000 2.525 68 V HA 0.460 4.580 4.120 0.000 0.000 0.299 68 V C -0.479 175.870 176.094 0.425 0.000 1.034 68 V CA -0.718 61.760 62.300 0.296 0.000 0.863 68 V CB 1.533 33.453 31.823 0.160 0.000 0.999 68 V HN 0.561 nan 8.190 nan 0.000 0.423 69 F N 4.723 124.736 119.950 0.105 0.000 2.384 69 F HA 0.658 5.185 4.527 0.000 0.000 0.338 69 F C 0.345 176.213 175.800 0.114 0.000 1.103 69 F CA -1.365 56.718 58.000 0.137 0.000 1.157 69 F CB 1.171 40.270 39.000 0.165 0.000 1.167 69 F HN 0.262 nan 8.300 nan 0.000 0.529 70 I N 2.909 123.639 120.570 0.267 0.000 2.468 70 I HA 0.218 4.388 4.170 0.000 0.000 0.285 70 I C -0.367 175.855 176.117 0.175 0.000 1.039 70 I CA -0.732 60.689 61.300 0.202 0.000 1.074 70 I CB 1.570 39.679 38.000 0.180 0.000 1.228 70 I HN 0.400 nan 8.210 nan 0.000 0.436 71 N N 6.497 125.271 118.700 0.125 0.000 2.482 71 N HA 0.104 4.844 4.740 0.000 0.000 0.242 71 N C -0.360 175.194 175.510 0.074 0.000 1.100 71 N CA -0.164 52.926 53.050 0.066 0.000 0.946 71 N CB 0.792 39.314 38.487 0.058 0.000 1.227 71 N HN 0.403 nan 8.380 nan 0.000 0.508 72 K N 2.127 122.589 120.400 0.104 0.000 2.518 72 K HA 0.124 4.444 4.320 0.000 0.000 0.244 72 K C 0.613 177.238 176.600 0.042 0.000 1.232 72 K CA -0.287 56.075 56.287 0.124 0.000 1.189 72 K CB -0.388 32.300 32.500 0.314 0.000 1.737 72 K HN 0.761 nan 8.250 nan 0.000 0.333 73 G N 3.278 112.091 108.800 0.021 0.000 2.468 73 G HA2 -0.364 3.596 3.960 0.000 0.000 0.311 73 G HA3 -0.364 3.596 3.960 0.000 0.000 0.311 73 G C 0.149 175.039 174.900 -0.018 0.000 0.942 73 G CA 1.214 46.316 45.100 0.004 0.000 0.893 73 G HN 0.583 nan 8.290 nan 0.000 0.513 74 K N -3.183 117.186 120.400 -0.053 0.000 5.203 74 K HA -0.199 4.121 4.320 0.000 0.000 0.375 74 K C 2.064 178.613 176.600 -0.086 0.000 1.724 74 K CA 1.962 58.197 56.287 -0.086 0.000 0.812 74 K CB -1.764 30.708 32.500 -0.048 0.000 1.079 74 K HN 1.961 nan 8.250 nan 0.000 0.516 75 G N 0.469 109.231 108.800 -0.063 0.000 5.218 75 G HA2 -0.243 3.717 3.960 0.000 0.000 0.342 75 G HA3 -0.243 3.717 3.960 0.000 0.000 0.342 75 G C 0.306 175.145 174.900 -0.101 0.000 1.391 75 G CA 2.277 47.346 45.100 -0.052 0.000 1.096 75 G HN 1.772 nan 8.290 nan 0.000 0.831 76 A N 0.096 122.823 122.820 -0.155 0.000 2.435 76 A HA 0.850 5.170 4.320 0.000 0.000 0.304 76 A C -0.018 177.236 177.584 -0.549 0.000 1.064 76 A CA -0.303 51.541 52.037 -0.322 0.000 0.727 76 A CB 1.646 20.471 19.000 -0.292 0.000 1.284 76 A HN 0.584 nan 8.150 nan 0.000 0.415 77 R N -0.140 119.891 120.500 -0.783 0.000 2.782 77 R HA 0.753 5.093 4.340 0.000 0.000 0.258 77 R C -1.699 173.923 176.300 -1.129 0.000 1.055 77 R CA -0.447 55.126 56.100 -0.879 0.000 1.065 77 R CB 1.003 30.518 30.300 -1.308 0.000 1.172 77 R HN 0.625 nan 8.270 nan 0.000 0.510 78 F N 0.745 120.554 119.950 -0.234 0.000 2.557 78 F HA 0.516 5.043 4.527 0.000 0.000 0.316 78 F C -0.015 175.710 175.800 -0.124 0.000 1.141 78 F CA -0.578 57.347 58.000 -0.124 0.000 0.922 78 F CB 1.721 40.676 39.000 -0.075 0.000 1.194 78 F HN 0.096 nan 8.300 nan 0.000 0.443 79 I N 2.721 123.327 120.570 0.060 0.000 2.468 79 I HA 0.361 4.531 4.170 0.000 0.000 0.284 79 I C -0.532 175.605 176.117 0.033 0.000 1.038 79 I CA -0.128 61.143 61.300 -0.048 0.000 1.083 79 I CB 1.745 39.601 38.000 -0.240 0.000 1.223 79 I HN 0.501 nan 8.210 nan 0.000 0.443 80 S N 5.975 121.713 115.700 0.063 0.000 2.759 80 S HA 0.652 5.122 4.470 0.000 0.000 0.310 80 S C -0.389 174.233 174.600 0.036 0.000 1.123 80 S CA -0.554 57.670 58.200 0.040 0.000 0.959 80 S CB 1.955 65.176 63.200 0.035 0.000 1.172 80 S HN 0.341 nan 8.310 nan 0.000 0.539 81 I N 2.287 122.865 120.570 0.014 0.000 2.595 81 I HA 0.333 4.503 4.170 0.000 0.000 0.275 81 I C 0.389 176.514 176.117 0.013 0.000 1.092 81 I CA -0.319 60.989 61.300 0.014 0.000 1.145 81 I CB 0.051 38.045 38.000 -0.011 0.000 1.276 81 I HN 0.634 nan 8.210 nan 0.000 0.497 82 E N 2.517 122.733 120.200 0.026 0.000 2.447 82 E HA 0.375 4.725 4.350 0.000 0.000 0.259 82 E C 0.238 176.846 176.600 0.014 0.000 1.196 82 E CA 0.052 56.463 56.400 0.019 0.000 0.995 82 E CB 1.194 30.910 29.700 0.026 0.000 0.974 82 E HN 0.705 nan 8.360 nan 0.000 0.465 83 A N 0.561 123.386 122.820 0.009 0.000 2.452 83 A HA 0.749 5.069 4.320 0.000 0.000 0.285 83 A C -0.191 177.398 177.584 0.009 0.000 1.209 83 A CA 0.216 52.257 52.037 0.007 0.000 0.940 83 A CB 1.146 20.147 19.000 0.002 0.000 1.440 83 A HN 0.654 nan 8.150 nan 0.000 0.480 84 A N -2.113 120.712 122.820 0.007 0.000 3.245 84 A HA 0.601 4.921 4.320 0.000 0.000 0.202 84 A C 0.081 177.669 177.584 0.006 0.000 1.796 84 A CA 0.269 52.310 52.037 0.008 0.000 1.861 84 A CB -0.756 18.249 19.000 0.009 0.000 1.445 84 A HN 0.881 nan 8.150 nan 0.000 0.438 85 Q N 0.000 119.803 119.800 0.005 0.000 2.315 85 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 85 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 85 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481