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 1yt9_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.123 63.100 0.038 0.000 0.800 1 P CB 0.000 31.728 31.700 0.046 0.000 0.726 2 Q N 0.822 120.638 119.800 0.027 0.000 2.333 2 Q HA 0.636 4.986 4.340 0.017 0.000 0.265 2 Q C -0.906 175.114 176.000 0.034 0.000 0.989 2 Q CA -0.676 55.143 55.803 0.026 0.000 0.842 2 Q CB 1.125 29.881 28.738 0.030 0.000 1.262 2 Q HN 0.376 nan 8.270 nan 0.000 0.451 3 I N 2.937 123.524 120.570 0.028 0.000 2.412 3 I HA 0.344 4.524 4.170 0.017 0.000 0.296 3 I C -0.008 176.129 176.117 0.035 0.000 0.987 3 I CA -0.806 60.514 61.300 0.034 0.000 1.180 3 I CB 2.022 40.034 38.000 0.021 0.000 1.340 3 I HN 0.585 nan 8.210 nan 0.000 0.455 4 T N 3.798 118.388 114.554 0.060 0.000 2.770 4 T HA 0.460 4.820 4.350 0.017 0.000 0.283 4 T C 0.516 175.220 174.700 0.006 0.000 0.988 4 T CA -0.780 61.352 62.100 0.054 0.000 0.957 4 T CB 1.096 70.080 68.868 0.193 0.000 0.930 4 T HN 0.438 nan 8.240 nan 0.000 0.443 5 L N 1.979 123.127 121.223 -0.126 0.000 2.821 5 L HA 0.123 4.473 4.340 0.017 0.000 0.254 5 L C 1.180 177.937 176.870 -0.189 0.000 1.151 5 L CA 0.027 54.777 54.840 -0.151 0.000 0.937 5 L CB -0.827 41.122 42.059 -0.183 0.000 1.141 5 L HN 0.761 nan 8.230 nan 0.000 0.425 6 W N 0.060 121.360 121.300 -0.000 0.000 2.465 6 W HA -0.048 4.622 4.660 0.017 0.000 0.268 6 W C 1.594 178.111 176.519 -0.003 0.000 1.242 6 W CA 0.378 57.722 57.345 -0.002 0.000 1.248 6 W CB 0.179 29.639 29.460 -0.000 0.000 1.118 6 W HN 0.263 nan 8.180 nan 0.000 0.587 7 Q N -0.665 119.239 119.800 0.175 0.000 2.552 7 Q HA 0.376 4.726 4.340 0.017 0.000 0.289 7 Q C -0.304 175.724 176.000 0.047 0.000 1.097 7 Q CA -1.119 54.747 55.803 0.105 0.000 0.812 7 Q CB 1.702 30.501 28.738 0.101 0.000 1.460 7 Q HN -0.164 nan 8.270 nan 0.000 0.452 8 R N 2.027 122.547 120.500 0.032 0.000 2.401 8 R HA 0.145 4.495 4.340 0.017 0.000 0.299 8 R C -1.919 174.389 176.300 0.013 0.000 1.064 8 R CA -1.244 54.863 56.100 0.012 0.000 1.000 8 R CB -0.026 30.279 30.300 0.009 0.000 0.973 8 R HN 0.255 nan 8.270 nan 0.000 0.438 9 P HA -0.034 nan 4.420 nan 0.000 0.246 9 P C -0.572 176.732 177.300 0.006 0.000 1.675 9 P CA 0.242 63.346 63.100 0.006 0.000 0.908 9 P CB 0.001 31.699 31.700 -0.004 0.000 1.890 10 L N 1.333 122.562 121.223 0.009 0.000 2.410 10 L HA 0.191 4.541 4.340 0.017 0.000 0.273 10 L C 1.015 177.892 176.870 0.011 0.000 1.144 10 L CA -0.136 54.709 54.840 0.008 0.000 0.863 10 L CB 0.768 42.832 42.059 0.008 0.000 1.140 10 L HN 0.069 nan 8.230 nan 0.000 0.463 11 V N -0.310 119.610 119.914 0.009 0.000 3.102 11 V HA 0.630 4.760 4.120 0.017 0.000 0.312 11 V C -0.031 176.069 176.094 0.011 0.000 1.135 11 V CA -0.682 61.626 62.300 0.014 0.000 1.022 11 V CB 2.035 33.868 31.823 0.018 0.000 1.056 11 V HN 0.605 nan 8.190 nan 0.000 0.436 12 T N 4.099 118.661 114.554 0.014 0.000 2.889 12 T HA 0.689 5.049 4.350 0.017 0.000 0.291 12 T C -0.034 174.674 174.700 0.013 0.000 0.995 12 T CA 0.191 62.297 62.100 0.010 0.000 1.092 12 T CB 0.694 69.568 68.868 0.010 0.000 0.954 12 T HN 1.093 nan 8.240 nan 0.000 0.506 13 I N -0.762 119.812 120.570 0.006 0.000 2.730 13 I HA 0.706 4.886 4.170 0.017 0.000 0.298 13 I C -0.862 175.255 176.117 0.000 0.000 1.089 13 I CA -1.160 60.144 61.300 0.007 0.000 1.041 13 I CB 2.269 40.270 38.000 0.002 0.000 1.235 13 I HN 0.359 nan 8.210 nan 0.000 0.423 14 K N 6.608 127.009 120.400 0.002 0.000 2.449 14 K HA 0.580 4.910 4.320 0.017 0.000 0.257 14 K C -1.588 175.007 176.600 -0.009 0.000 0.989 14 K CA -0.630 55.654 56.287 -0.004 0.000 0.916 14 K CB 1.535 34.034 32.500 -0.002 0.000 1.136 14 K HN 0.797 nan 8.250 nan 0.000 0.439 15 I N 3.363 123.922 120.570 -0.018 0.000 2.468 15 I HA 0.330 4.510 4.170 0.017 0.000 0.284 15 I C 0.432 176.529 176.117 -0.034 0.000 1.038 15 I CA 0.271 61.555 61.300 -0.027 0.000 1.083 15 I CB 1.052 39.029 38.000 -0.039 0.000 1.223 15 I HN 0.915 nan 8.210 nan 0.000 0.443 16 G N 4.315 113.098 108.800 -0.027 0.000 2.179 16 G HA2 -0.208 3.762 3.960 0.017 0.000 0.260 16 G HA3 -0.208 3.762 3.960 0.017 0.000 0.260 16 G C 0.955 175.843 174.900 -0.020 0.000 0.977 16 G CA 0.248 45.331 45.100 -0.027 0.000 0.641 16 G HN 1.789 nan 8.290 nan 0.000 0.533 17 G N -1.018 107.772 108.800 -0.017 0.000 2.491 17 G HA2 -0.021 3.949 3.960 0.017 0.000 0.203 17 G HA3 -0.021 3.949 3.960 0.017 0.000 0.203 17 G C 0.343 175.235 174.900 -0.014 0.000 1.052 17 G CA 0.932 46.024 45.100 -0.013 0.000 0.675 17 G HN 1.708 nan 8.290 nan 0.000 0.504 18 Q N 1.326 121.116 119.800 -0.018 0.000 2.340 18 Q HA 0.672 5.022 4.340 0.017 0.000 0.249 18 Q C 0.131 176.121 176.000 -0.016 0.000 0.957 18 Q CA -0.446 55.346 55.803 -0.017 0.000 0.882 18 Q CB 0.657 29.382 28.738 -0.022 0.000 1.235 18 Q HN 0.415 nan 8.270 nan 0.000 0.439 19 L N 3.711 124.927 121.223 -0.013 0.000 2.334 19 L HA 0.481 4.831 4.340 0.017 0.000 0.277 19 L C -0.346 176.517 176.870 -0.012 0.000 1.075 19 L CA -0.388 54.446 54.840 -0.010 0.000 0.804 19 L CB 1.162 43.217 42.059 -0.006 0.000 1.174 19 L HN 0.722 nan 8.230 nan 0.000 0.438 20 K N 2.492 122.886 120.400 -0.011 0.000 2.468 20 K HA 0.294 4.624 4.320 0.017 0.000 0.252 20 K C -1.144 175.451 176.600 -0.008 0.000 0.932 20 K CA -0.750 55.529 56.287 -0.013 0.000 0.794 20 K CB 2.759 35.247 32.500 -0.020 0.000 1.241 20 K HN 0.445 nan 8.250 nan 0.000 0.428 21 E N 2.218 122.414 120.200 -0.007 0.000 2.152 21 E HA 0.383 4.743 4.350 0.017 0.000 0.285 21 E C -1.087 175.510 176.600 -0.006 0.000 1.043 21 E CA -0.348 56.050 56.400 -0.003 0.000 0.839 21 E CB 0.895 30.594 29.700 -0.002 0.000 1.069 21 E HN 0.643 nan 8.360 nan 0.000 0.399 22 A N 4.145 126.962 122.820 -0.004 0.000 2.312 22 A HA 0.639 4.969 4.320 0.017 0.000 0.310 22 A C -1.359 176.223 177.584 -0.004 0.000 1.139 22 A CA -0.815 51.218 52.037 -0.006 0.000 0.886 22 A CB 1.054 20.050 19.000 -0.007 0.000 1.350 22 A HN 0.603 nan 8.150 nan 0.000 0.479 23 L N 0.388 121.606 121.223 -0.007 0.000 2.325 23 L HA 0.495 4.845 4.340 0.017 0.000 0.281 23 L C -0.999 175.866 176.870 -0.009 0.000 1.004 23 L CA -0.248 54.588 54.840 -0.007 0.000 0.823 23 L CB 1.153 43.206 42.059 -0.010 0.000 1.236 23 L HN 0.591 nan 8.230 nan 0.000 0.415 24 L N 4.732 125.950 121.223 -0.009 0.000 2.418 24 L HA 0.289 4.639 4.340 0.017 0.000 0.274 24 L C -0.411 176.451 176.870 -0.014 0.000 1.135 24 L CA 0.136 54.969 54.840 -0.012 0.000 0.870 24 L CB 0.365 42.416 42.059 -0.012 0.000 1.154 24 L HN 0.576 nan 8.230 nan 0.000 0.462 25 D N 1.946 122.337 120.400 -0.015 0.000 2.473 25 D HA 0.126 4.777 4.640 0.017 0.000 0.253 25 D C 0.940 177.231 176.300 -0.015 0.000 1.233 25 D CA -0.303 53.687 54.000 -0.017 0.000 0.908 25 D CB 1.722 42.512 40.800 -0.017 0.000 1.170 25 D HN 0.588 nan 8.370 nan 0.000 0.558 26 T N -0.114 114.430 114.554 -0.016 0.000 3.035 26 T HA 0.047 4.407 4.350 0.017 0.000 0.268 26 T C 1.802 176.494 174.700 -0.013 0.000 1.109 26 T CA 0.668 62.761 62.100 -0.011 0.000 1.119 26 T CB 0.209 69.073 68.868 -0.007 0.000 0.900 26 T HN 0.332 nan 8.240 nan 0.000 0.503 27 G N 1.752 110.541 108.800 -0.019 0.000 2.394 27 G HA2 0.305 4.275 3.960 0.017 0.000 0.215 27 G HA3 0.305 4.275 3.960 0.017 0.000 0.215 27 G C 0.739 175.628 174.900 -0.019 0.000 1.165 27 G CA 0.197 45.284 45.100 -0.021 0.000 0.784 27 G HN 0.817 nan 8.290 nan 0.000 0.535 28 A N 0.417 123.226 122.820 -0.018 0.000 2.401 28 A HA 0.465 4.795 4.320 0.017 0.000 0.259 28 A C 0.764 178.343 177.584 -0.007 0.000 1.103 28 A CA 0.030 52.058 52.037 -0.015 0.000 0.789 28 A CB 0.532 19.523 19.000 -0.015 0.000 1.035 28 A HN 0.178 nan 8.150 nan 0.000 0.491 29 D N 0.467 120.865 120.400 -0.003 0.000 2.103 29 D HA -0.013 4.637 4.640 0.017 0.000 0.199 29 D C 0.221 176.527 176.300 0.009 0.000 0.978 29 D CA 1.498 55.500 54.000 0.004 0.000 0.829 29 D CB 0.116 40.921 40.800 0.009 0.000 0.981 29 D HN 0.670 nan 8.370 nan 0.000 0.464 30 D N -0.514 119.893 120.400 0.012 0.000 2.494 30 D HA 0.261 4.911 4.640 0.017 0.000 0.259 30 D C -0.371 175.937 176.300 0.013 0.000 1.109 30 D CA -0.266 53.745 54.000 0.018 0.000 1.040 30 D CB 1.082 41.899 40.800 0.029 0.000 1.175 30 D HN -0.204 nan 8.370 nan 0.000 0.584 31 T N 0.680 115.245 114.554 0.017 0.000 2.770 31 T HA 0.361 4.721 4.350 0.017 0.000 0.297 31 T C -0.115 174.592 174.700 0.013 0.000 0.997 31 T CA -0.497 61.609 62.100 0.011 0.000 0.949 31 T CB 0.817 69.691 68.868 0.010 0.000 0.941 31 T HN 0.026 nan 8.240 nan 0.000 0.457 32 V N 5.737 125.653 119.914 0.004 0.000 2.427 32 V HA 0.526 4.656 4.120 0.017 0.000 0.286 32 V C -0.035 176.053 176.094 -0.010 0.000 1.034 32 V CA -0.717 61.585 62.300 0.003 0.000 0.893 32 V CB 1.465 33.288 31.823 0.000 0.000 0.982 32 V HN 0.723 nan 8.190 nan 0.000 0.452 33 L N 3.176 124.388 121.223 -0.019 0.000 2.323 33 L HA 0.582 4.932 4.340 0.017 0.000 0.265 33 L C 0.247 177.092 176.870 -0.042 0.000 1.012 33 L CA -0.825 53.995 54.840 -0.034 0.000 0.820 33 L CB 2.483 44.511 42.059 -0.051 0.000 1.334 33 L HN 0.613 nan 8.230 nan 0.000 0.427 34 E N 0.475 120.649 120.200 -0.044 0.000 2.392 34 E HA 0.020 4.381 4.350 0.017 0.000 0.259 34 E C -0.555 176.008 176.600 -0.062 0.000 1.108 34 E CA -0.434 55.939 56.400 -0.045 0.000 0.916 34 E CB 0.622 30.300 29.700 -0.037 0.000 0.989 34 E HN 0.297 nan 8.360 nan 0.000 0.432 35 E N 2.810 122.974 120.200 -0.060 0.000 2.868 35 E HA -0.092 4.269 4.350 0.017 0.000 0.246 35 E C -0.835 175.716 176.600 -0.082 0.000 0.962 35 E CA 0.953 57.309 56.400 -0.074 0.000 0.955 35 E CB -0.212 29.453 29.700 -0.059 0.000 0.903 35 E HN 0.452 nan 8.360 nan 0.000 0.524 36 M N 1.363 120.896 119.600 -0.112 0.000 2.833 36 M HA 0.441 4.931 4.480 0.017 0.000 0.270 36 M C -0.903 175.304 176.300 -0.154 0.000 1.209 36 M CA -0.937 54.293 55.300 -0.116 0.000 0.826 36 M CB 1.633 34.162 32.600 -0.118 0.000 1.657 36 M HN 0.118 nan 8.290 nan 0.000 0.492 37 S N 0.770 116.392 115.700 -0.130 0.000 2.508 37 S HA 0.889 5.369 4.470 0.017 0.000 0.284 37 S C -1.093 173.395 174.600 -0.186 0.000 1.192 37 S CA -0.601 57.523 58.200 -0.126 0.000 1.070 37 S CB 0.592 63.759 63.200 -0.056 0.000 1.004 37 S HN 0.574 nan 8.310 nan 0.000 0.493 38 L N 4.542 125.617 121.223 -0.248 0.000 2.424 38 L HA 0.561 4.911 4.340 0.017 0.000 0.258 38 L C -2.086 174.781 176.870 -0.005 0.000 0.995 38 L CA -1.992 52.689 54.840 -0.265 0.000 0.821 38 L CB 2.486 44.149 42.059 -0.659 0.000 1.383 38 L HN 0.520 nan 8.230 nan 0.000 0.410 39 P HA 0.257 nan 4.420 nan 0.000 0.271 39 P C 0.155 177.614 177.300 0.264 0.000 1.233 39 P CA 0.483 63.669 63.100 0.145 0.000 0.789 39 P CB 0.771 32.521 31.700 0.084 0.000 0.951 40 G N 1.226 110.142 108.800 0.193 0.000 2.693 40 G HA2 -0.185 3.785 3.960 0.017 0.000 0.226 40 G HA3 -0.185 3.785 3.960 0.017 0.000 0.226 40 G C -0.709 174.293 174.900 0.169 0.000 1.354 40 G CA -0.558 44.642 45.100 0.166 0.000 0.873 40 G HN 0.777 nan 8.290 nan 0.000 0.562 41 R N -0.338 120.204 120.500 0.071 0.000 2.643 41 R HA 0.622 4.973 4.340 0.017 0.000 0.272 41 R C 0.068 176.291 176.300 -0.128 0.000 0.995 41 R CA -0.344 55.749 56.100 -0.011 0.000 1.032 41 R CB 1.423 31.676 30.300 -0.078 0.000 1.126 41 R HN 0.763 nan 8.270 nan 0.000 0.505 42 W N 1.047 122.086 121.300 -0.436 0.000 2.781 42 W HA 0.565 5.229 4.660 0.007 0.000 0.345 42 W C -1.058 175.305 176.519 -0.259 0.000 1.085 42 W CA -1.042 55.974 57.345 -0.548 0.000 1.198 42 W CB 0.485 29.392 29.460 -0.922 0.000 1.423 42 W HN 0.318 nan 8.180 nan 0.000 0.532 43 K N 2.275 122.638 120.400 -0.061 0.000 2.168 43 K HA 0.499 4.829 4.320 0.017 0.000 0.239 43 K C -2.300 174.336 176.600 0.061 0.000 0.999 43 K CA -1.645 54.568 56.287 -0.124 0.000 0.900 43 K CB 1.649 34.120 32.500 -0.048 0.000 1.111 43 K HN 0.150 nan 8.250 nan 0.000 0.452 44 P HA 0.267 nan 4.420 nan 0.000 0.294 44 P C -1.480 175.891 177.300 0.120 0.000 1.294 44 P CA -0.523 62.657 63.100 0.133 0.000 0.827 44 P CB 1.460 33.180 31.700 0.033 0.000 0.992 45 K N 2.887 123.381 120.400 0.155 0.000 2.468 45 K HA 0.534 4.864 4.320 0.017 0.000 0.252 45 K C -0.856 175.820 176.600 0.126 0.000 0.932 45 K CA -0.483 55.876 56.287 0.120 0.000 0.794 45 K CB 1.422 33.993 32.500 0.118 0.000 1.241 45 K HN 0.320 nan 8.250 nan 0.000 0.428 46 M N 5.711 125.387 119.600 0.127 0.000 2.238 46 M HA 0.474 4.964 4.480 0.017 0.000 0.350 46 M C -0.523 175.915 176.300 0.229 0.000 1.138 46 M CA -0.772 54.636 55.300 0.181 0.000 1.040 46 M CB 0.935 33.627 32.600 0.154 0.000 1.639 46 M HN 0.716 nan 8.290 nan 0.000 0.451 47 I N -0.174 120.532 120.570 0.226 0.000 2.569 47 I HA 0.794 4.974 4.170 0.017 0.000 0.290 47 I C -0.321 175.762 176.117 -0.056 0.000 1.088 47 I CA -0.730 60.635 61.300 0.109 0.000 1.047 47 I CB 2.188 40.213 38.000 0.042 0.000 1.237 47 I HN 0.666 nan 8.210 nan 0.000 0.421 48 G N 4.080 112.615 108.800 -0.441 0.000 2.415 48 G HA2 0.618 4.588 3.960 0.017 0.000 0.317 48 G HA3 0.618 4.588 3.960 0.017 0.000 0.317 48 G C -0.019 174.577 174.900 -0.505 0.000 1.152 48 G CA -0.361 44.137 45.100 -1.004 0.000 0.956 48 G HN 1.014 nan 8.290 nan 0.000 0.458 49 G N 1.213 109.829 108.800 -0.307 0.000 2.714 49 G HA2 0.336 4.306 3.960 0.017 0.000 0.197 49 G HA3 0.336 4.306 3.960 0.017 0.000 0.197 49 G C 0.958 175.760 174.900 -0.163 0.000 1.449 49 G CA -0.496 44.494 45.100 -0.184 0.000 1.065 49 G HN 0.482 nan 8.290 nan 0.000 0.575 50 I N 0.380 120.889 120.570 -0.102 0.000 2.756 50 I HA 0.125 4.305 4.170 0.017 0.000 0.262 50 I C 2.105 178.182 176.117 -0.066 0.000 1.225 50 I CA 1.421 62.675 61.300 -0.076 0.000 1.472 50 I CB 0.092 38.060 38.000 -0.052 0.000 1.094 50 I HN 0.389 nan 8.210 nan 0.000 0.454 51 G N -0.823 107.935 108.800 -0.070 0.000 3.596 51 G HA2 0.561 4.531 3.960 0.017 0.000 0.274 51 G HA3 0.561 4.531 3.960 0.017 0.000 0.274 51 G C 0.476 175.351 174.900 -0.042 0.000 1.007 51 G CA 0.240 45.313 45.100 -0.044 0.000 0.825 51 G HN 0.699 nan 8.290 nan 0.000 0.508 52 G N -0.507 108.232 108.800 -0.101 0.000 2.381 52 G HA2 0.151 4.121 3.960 0.017 0.000 0.672 52 G HA3 0.151 4.121 3.960 0.017 0.000 0.672 52 G C -0.777 174.035 174.900 -0.145 0.000 1.324 52 G CA -1.216 43.834 45.100 -0.082 0.000 0.975 52 G HN 0.232 nan 8.290 nan 0.000 0.593 53 F N 0.415 120.371 119.950 0.010 0.000 2.418 53 F HA 0.715 5.250 4.527 0.014 0.000 0.341 53 F C 1.405 177.214 175.800 0.015 0.000 1.120 53 F CA 0.291 58.299 58.000 0.013 0.000 1.232 53 F CB 1.136 40.145 39.000 0.015 0.000 1.175 53 F HN 0.640 nan 8.300 nan 0.000 0.569 54 I N -1.153 119.530 120.570 0.189 0.000 3.074 54 I HA 0.624 4.804 4.170 0.017 0.000 0.310 54 I C -1.363 174.828 176.117 0.123 0.000 1.153 54 I CA -1.430 59.942 61.300 0.121 0.000 0.993 54 I CB 2.352 40.390 38.000 0.064 0.000 1.237 54 I HN 0.322 nan 8.210 nan 0.000 0.443 55 K N 2.726 123.184 120.400 0.097 0.000 2.211 55 K HA 0.646 4.976 4.320 0.017 0.000 0.275 55 K C -0.806 175.846 176.600 0.086 0.000 1.024 55 K CA -0.505 55.845 56.287 0.106 0.000 0.887 55 K CB 1.507 34.071 32.500 0.106 0.000 1.084 55 K HN 0.580 nan 8.250 nan 0.000 0.463 56 V N 0.486 120.462 119.914 0.103 0.000 3.001 56 V HA 0.627 4.757 4.120 0.017 0.000 0.314 56 V C -0.519 175.641 176.094 0.109 0.000 1.099 56 V CA -1.238 61.103 62.300 0.068 0.000 0.989 56 V CB 1.867 33.729 31.823 0.065 0.000 1.040 56 V HN 0.667 nan 8.190 nan 0.000 0.434 57 R N 1.389 121.901 120.500 0.020 0.000 2.532 57 R HA 0.593 4.944 4.340 0.017 0.000 0.272 57 R C -0.736 175.701 176.300 0.229 0.000 1.032 57 R CA -0.593 55.548 56.100 0.068 0.000 1.089 57 R CB 1.375 31.379 30.300 -0.492 0.000 1.098 57 R HN 0.896 nan 8.270 nan 0.000 0.526 58 Q N 2.123 122.092 119.800 0.281 0.000 2.290 58 Q HA 0.258 4.608 4.340 0.017 0.000 0.269 58 Q C -1.808 174.292 176.000 0.166 0.000 1.016 58 Q CA -0.575 55.373 55.803 0.241 0.000 0.754 58 Q CB 1.179 30.017 28.738 0.167 0.000 1.247 58 Q HN 0.524 nan 8.270 nan 0.000 0.451 59 Y N 2.311 122.686 120.300 0.125 0.000 2.356 59 Y HA 0.315 4.873 4.550 0.013 0.000 0.334 59 Y C -0.070 175.873 175.900 0.073 0.000 0.958 59 Y CA -0.960 57.208 58.100 0.112 0.000 1.196 59 Y CB 1.073 39.582 38.460 0.082 0.000 1.137 59 Y HN 0.519 nan 8.280 nan 0.000 0.485 60 D N 1.936 122.440 120.400 0.173 0.000 2.354 60 D HA 0.089 4.739 4.640 0.017 0.000 0.247 60 D C -0.015 176.349 176.300 0.107 0.000 1.138 60 D CA -0.309 53.761 54.000 0.116 0.000 0.958 60 D CB 0.740 41.584 40.800 0.073 0.000 1.144 60 D HN 0.576 nan 8.370 nan 0.000 0.458 61 Q N -0.270 119.577 119.800 0.077 0.000 2.453 61 Q HA -0.171 4.179 4.340 0.017 0.000 0.330 61 Q C -1.142 174.897 176.000 0.066 0.000 1.417 61 Q CA 0.286 56.126 55.803 0.062 0.000 0.902 61 Q CB -0.625 28.145 28.738 0.053 0.000 1.154 61 Q HN 0.310 nan 8.270 nan 0.000 0.395 62 I N 1.840 122.448 120.570 0.063 0.000 2.377 62 I HA 0.227 4.407 4.170 0.017 0.000 0.293 62 I C 0.108 176.241 176.117 0.027 0.000 0.987 62 I CA -0.866 60.462 61.300 0.047 0.000 1.185 62 I CB 1.382 39.405 38.000 0.039 0.000 1.341 62 I HN 0.288 nan 8.210 nan 0.000 0.455 63 L N 8.727 129.961 121.223 0.019 0.000 2.325 63 L HA 0.472 4.822 4.340 0.017 0.000 0.284 63 L C -0.505 176.369 176.870 0.007 0.000 1.089 63 L CA 0.466 55.315 54.840 0.015 0.000 0.836 63 L CB 0.218 42.285 42.059 0.014 0.000 1.184 63 L HN 0.530 nan 8.230 nan 0.000 0.444 64 I N 3.947 124.524 120.570 0.011 0.000 2.582 64 I HA 0.435 4.615 4.170 0.017 0.000 0.292 64 I C -0.938 175.190 176.117 0.018 0.000 1.066 64 I CA -0.656 60.649 61.300 0.007 0.000 1.053 64 I CB 1.913 39.914 38.000 0.002 0.000 1.241 64 I HN 0.764 nan 8.210 nan 0.000 0.421 65 E N 6.996 127.206 120.200 0.016 0.000 2.167 65 E HA 0.439 4.800 4.350 0.017 0.000 0.284 65 E C -1.545 175.077 176.600 0.037 0.000 1.016 65 E CA -0.469 55.948 56.400 0.028 0.000 0.817 65 E CB 1.043 30.752 29.700 0.015 0.000 1.080 65 E HN 0.531 nan 8.360 nan 0.000 0.397 66 I N 5.588 126.196 120.570 0.064 0.000 2.390 66 I HA 0.178 4.358 4.170 0.017 0.000 0.283 66 I C -0.213 175.971 176.117 0.113 0.000 1.016 66 I CA -0.442 60.896 61.300 0.063 0.000 1.151 66 I CB 1.344 39.367 38.000 0.040 0.000 1.293 66 I HN 0.826 nan 8.210 nan 0.000 0.458 67 C N 5.576 124.929 119.300 0.088 0.000 4.274 67 C HA -0.163 4.307 4.460 0.017 0.000 0.297 67 C C 1.490 176.587 174.990 0.179 0.000 1.446 67 C CA 0.761 59.847 59.018 0.113 0.000 2.016 67 C CB -2.242 25.561 27.740 0.104 0.000 1.273 67 C HN 1.578 nan 8.230 nan 0.000 0.782 68 G N -0.042 108.816 108.800 0.098 0.000 2.141 68 G HA2 -0.194 3.776 3.960 0.017 0.000 0.231 68 G HA3 -0.194 3.776 3.960 0.017 0.000 0.231 68 G C -0.406 174.382 174.900 -0.187 0.000 0.984 68 G CA 0.564 45.643 45.100 -0.035 0.000 0.660 68 G HN 1.256 nan 8.290 nan 0.000 0.525 69 H N 0.749 119.820 119.070 0.001 0.000 2.791 69 H HA 0.389 4.955 4.556 0.017 0.000 0.272 69 H C 0.286 175.615 175.328 0.002 0.000 1.188 69 H CA -0.850 55.199 56.048 0.002 0.000 1.436 69 H CB 0.672 30.435 29.762 0.002 0.000 1.467 69 H HN 0.137 nan 8.280 nan 0.000 0.500 70 K N 1.997 122.437 120.400 0.066 0.000 2.543 70 K HA 0.277 4.607 4.320 0.017 0.000 0.279 70 K C 0.002 176.636 176.600 0.057 0.000 1.001 70 K CA 0.397 56.712 56.287 0.046 0.000 1.088 70 K CB 0.393 32.906 32.500 0.021 0.000 0.863 70 K HN 0.626 nan 8.250 nan 0.000 0.488 71 A N 3.841 126.688 122.820 0.044 0.000 2.539 71 A HA 0.723 5.053 4.320 0.017 0.000 0.296 71 A C -0.895 176.706 177.584 0.029 0.000 1.073 71 A CA -0.865 51.195 52.037 0.038 0.000 0.700 71 A CB 1.173 20.195 19.000 0.037 0.000 1.296 71 A HN 0.615 nan 8.150 nan 0.000 0.405 72 I N 1.232 121.819 120.570 0.028 0.000 2.478 72 I HA 0.690 4.870 4.170 0.017 0.000 0.287 72 I C 0.492 176.627 176.117 0.031 0.000 1.042 72 I CA -0.043 61.274 61.300 0.028 0.000 1.067 72 I CB 2.175 40.192 38.000 0.028 0.000 1.233 72 I HN 1.016 nan 8.210 nan 0.000 0.431 73 G N 2.916 111.738 108.800 0.036 0.000 2.428 73 G HA2 0.275 4.245 3.960 0.017 0.000 0.304 73 G HA3 0.275 4.245 3.960 0.017 0.000 0.304 73 G C -1.128 173.805 174.900 0.056 0.000 1.303 73 G CA -0.627 44.499 45.100 0.042 0.000 0.825 73 G HN 0.305 nan 8.290 nan 0.000 0.484 74 T N 0.342 114.932 114.554 0.060 0.000 2.908 74 T HA 0.400 4.760 4.350 0.017 0.000 0.301 74 T C -0.072 174.672 174.700 0.073 0.000 1.019 74 T CA 0.420 62.568 62.100 0.079 0.000 1.152 74 T CB 0.747 69.657 68.868 0.069 0.000 0.966 74 T HN 0.719 nan 8.240 nan 0.000 0.540 75 V N 5.865 125.839 119.914 0.100 0.000 2.419 75 V HA 0.309 4.439 4.120 0.017 0.000 0.287 75 V C 0.004 176.160 176.094 0.103 0.000 1.017 75 V CA -0.807 61.533 62.300 0.067 0.000 0.844 75 V CB 1.245 33.079 31.823 0.018 0.000 1.011 75 V HN 0.727 nan 8.190 nan 0.000 0.429 76 L N 5.070 126.340 121.223 0.079 0.000 2.349 76 L HA 0.623 4.973 4.340 0.017 0.000 0.275 76 L C -0.373 176.525 176.870 0.047 0.000 1.115 76 L CA -0.420 54.474 54.840 0.091 0.000 0.820 76 L CB 1.498 43.599 42.059 0.071 0.000 1.135 76 L HN 0.328 nan 8.230 nan 0.000 0.445 77 V N 1.846 121.791 119.914 0.052 0.000 2.735 77 V HA 0.951 5.081 4.120 0.017 0.000 0.310 77 V C 0.343 176.422 176.094 -0.025 0.000 1.061 77 V CA -0.252 62.040 62.300 -0.014 0.000 0.913 77 V CB 1.678 33.463 31.823 -0.064 0.000 1.005 77 V HN 1.043 nan 8.190 nan 0.000 0.428 78 G N 4.024 112.802 108.800 -0.036 0.000 2.348 78 G HA2 0.436 4.406 3.960 0.017 0.000 0.296 78 G HA3 0.436 4.406 3.960 0.017 0.000 0.296 78 G C -3.262 171.621 174.900 -0.028 0.000 1.258 78 G CA -0.486 44.594 45.100 -0.033 0.000 0.868 78 G HN 0.479 nan 8.290 nan 0.000 0.488 79 P HA 0.301 nan 4.420 nan 0.000 0.266 79 P C -0.465 176.827 177.300 -0.013 0.000 1.586 79 P CA 0.409 63.500 63.100 -0.015 0.000 1.088 79 P CB 0.636 32.331 31.700 -0.007 0.000 1.584 80 T N 2.690 117.234 114.554 -0.017 0.000 2.863 80 T HA 0.483 4.844 4.350 0.017 0.000 0.285 80 T C -1.798 172.892 174.700 -0.016 0.000 1.009 80 T CA -2.238 59.853 62.100 -0.016 0.000 0.989 80 T CB 1.372 70.230 68.868 -0.017 0.000 1.004 80 T HN -0.102 nan 8.240 nan 0.000 0.455 81 P HA -0.032 nan 4.420 nan 0.000 0.208 81 P C 0.434 177.725 177.300 -0.014 0.000 1.180 81 P CA 1.187 64.279 63.100 -0.014 0.000 0.935 81 P CB -0.169 31.522 31.700 -0.014 0.000 0.785 82 V N -4.509 115.396 119.914 -0.015 0.000 3.103 82 V HA 0.512 4.643 4.120 0.017 0.000 0.318 82 V C -0.190 175.894 176.094 -0.016 0.000 1.114 82 V CA -1.302 60.990 62.300 -0.014 0.000 1.020 82 V CB 1.372 33.188 31.823 -0.012 0.000 1.085 82 V HN -0.108 nan 8.190 nan 0.000 0.446 83 N N 1.225 119.916 118.700 -0.016 0.000 2.508 83 N HA 0.511 5.261 4.740 0.017 0.000 0.264 83 N C -0.781 174.720 175.510 -0.014 0.000 1.216 83 N CA 0.221 53.261 53.050 -0.017 0.000 0.943 83 N CB 1.032 39.508 38.487 -0.018 0.000 1.113 83 N HN 0.699 nan 8.380 nan 0.000 0.447 84 I N 2.517 123.079 120.570 -0.013 0.000 2.512 84 I HA 0.250 4.430 4.170 0.017 0.000 0.287 84 I C -0.662 175.450 176.117 -0.008 0.000 1.069 84 I CA -0.643 60.651 61.300 -0.011 0.000 1.056 84 I CB 1.813 39.805 38.000 -0.013 0.000 1.229 84 I HN 0.146 nan 8.210 nan 0.000 0.429 85 I N 5.280 125.845 120.570 -0.008 0.000 2.297 85 I HA 0.395 4.575 4.170 0.017 0.000 0.291 85 I C 0.936 177.049 176.117 -0.006 0.000 1.033 85 I CA -0.030 61.267 61.300 -0.005 0.000 1.253 85 I CB 0.578 38.574 38.000 -0.005 0.000 1.396 85 I HN 0.624 nan 8.210 nan 0.000 0.476 86 G N 5.480 114.279 108.800 -0.002 0.000 2.557 86 G HA2 0.335 4.305 3.960 0.017 0.000 0.292 86 G HA3 0.335 4.305 3.960 0.017 0.000 0.292 86 G C 0.947 175.845 174.900 -0.002 0.000 1.237 86 G CA -0.529 44.569 45.100 -0.002 0.000 0.978 86 G HN 0.586 nan 8.290 nan 0.000 0.498 87 R N 0.153 120.652 120.500 -0.002 0.000 2.133 87 R HA -0.191 4.159 4.340 0.017 0.000 0.247 87 R C 2.526 178.827 176.300 0.001 0.000 1.151 87 R CA 1.750 57.849 56.100 -0.002 0.000 0.971 87 R CB -0.255 30.045 30.300 -0.000 0.000 0.866 87 R HN 0.741 nan 8.270 nan 0.000 0.447 88 N N 1.246 119.950 118.700 0.007 0.000 2.137 88 N HA -0.217 4.533 4.740 0.017 0.000 0.190 88 N C 1.533 177.048 175.510 0.009 0.000 1.017 88 N CA 1.641 54.697 53.050 0.011 0.000 0.859 88 N CB -0.363 38.135 38.487 0.018 0.000 1.002 88 N HN 0.320 nan 8.380 nan 0.000 0.428 89 L N -0.374 120.853 121.223 0.006 0.000 2.513 89 L HA 0.214 4.564 4.340 0.017 0.000 0.222 89 L C 2.339 179.205 176.870 -0.008 0.000 1.096 89 L CA -0.017 54.825 54.840 0.004 0.000 0.857 89 L CB -0.078 41.984 42.059 0.006 0.000 1.026 89 L HN 0.025 nan 8.230 nan 0.000 0.469 90 L N -0.077 121.138 121.223 -0.013 0.000 2.072 90 L HA -0.130 4.220 4.340 0.017 0.000 0.205 90 L C 2.788 179.640 176.870 -0.029 0.000 1.079 90 L CA 1.784 56.609 54.840 -0.026 0.000 0.752 90 L CB -0.690 41.356 42.059 -0.021 0.000 0.906 90 L HN 0.373 nan 8.230 nan 0.000 0.436 91 T N -3.527 111.017 114.554 -0.016 0.000 2.915 91 T HA -0.206 4.154 4.350 0.017 0.000 0.269 91 T C 1.740 176.432 174.700 -0.013 0.000 1.071 91 T CA 0.973 63.065 62.100 -0.014 0.000 1.132 91 T CB -0.153 68.711 68.868 -0.006 0.000 0.878 91 T HN 0.335 nan 8.240 nan 0.000 0.479 92 Q N 0.891 120.686 119.800 -0.009 0.000 2.020 92 Q HA 0.087 4.437 4.340 0.017 0.000 0.198 92 Q C 2.454 178.451 176.000 -0.006 0.000 0.974 92 Q CA 1.581 57.384 55.803 0.001 0.000 0.829 92 Q CB -0.341 28.404 28.738 0.012 0.000 0.894 92 Q HN 0.832 nan 8.270 nan 0.000 0.433 93 I N -2.797 117.753 120.570 -0.034 0.000 3.241 93 I HA 0.150 4.330 4.170 0.017 0.000 0.280 93 I C 0.782 176.805 176.117 -0.157 0.000 1.320 93 I CA 0.847 62.086 61.300 -0.102 0.000 1.413 93 I CB -0.655 37.235 38.000 -0.183 0.000 1.060 93 I HN 0.269 nan 8.210 nan 0.000 0.500 94 G N 1.364 110.115 108.800 -0.083 0.000 2.248 94 G HA2 -0.273 3.697 3.960 0.017 0.000 0.263 94 G HA3 -0.273 3.697 3.960 0.017 0.000 0.263 94 G C 0.081 174.931 174.900 -0.084 0.000 1.082 94 G CA 0.012 45.071 45.100 -0.069 0.000 0.863 94 G HN 0.581 nan 8.290 nan 0.000 0.495 95 C N 1.319 120.571 119.300 -0.079 0.000 2.539 95 C HA 0.902 5.372 4.460 0.017 0.000 0.392 95 C C 1.072 176.037 174.990 -0.042 0.000 1.269 95 C CA 0.858 59.835 59.018 -0.068 0.000 2.250 95 C CB 0.186 27.889 27.740 -0.061 0.000 2.584 95 C HN 1.223 nan 8.230 nan 0.000 0.589 96 T N 3.791 118.324 114.554 -0.035 0.000 2.868 96 T HA 0.536 4.896 4.350 0.017 0.000 0.306 96 T C -1.056 173.637 174.700 -0.012 0.000 1.224 96 T CA -0.748 61.337 62.100 -0.025 0.000 1.012 96 T CB 0.871 69.718 68.868 -0.035 0.000 1.221 96 T HN 0.591 nan 8.240 nan 0.000 0.499 97 L N 2.221 123.445 121.223 0.001 0.000 2.295 97 L HA 0.566 4.916 4.340 0.017 0.000 0.285 97 L C -0.268 176.599 176.870 -0.004 0.000 1.035 97 L CA -0.771 54.095 54.840 0.045 0.000 0.806 97 L CB 0.947 43.072 42.059 0.111 0.000 1.214 97 L HN 0.685 nan 8.230 nan 0.000 0.426 98 N N 4.658 123.372 118.700 0.024 0.000 2.430 98 N HA 0.542 5.292 4.740 0.017 0.000 0.290 98 N C -1.249 174.276 175.510 0.026 0.000 1.063 98 N CA -0.301 52.693 53.050 -0.094 0.000 0.883 98 N CB 2.473 40.918 38.487 -0.070 0.000 1.465 98 N HN 0.350 nan 8.380 nan 0.000 0.493 99 F N 0.000 119.938 119.950 -0.020 0.000 2.286 99 F HA 0.000 4.537 4.527 0.017 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 99 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574