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 2pk5_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK 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 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.123 63.100 0.038 0.000 0.800 1 P CB 0.000 31.724 31.700 0.040 0.000 0.726 2 Q N 0.810 120.627 119.800 0.028 0.000 2.322 2 Q HA 0.672 5.012 4.340 0.001 0.000 0.265 2 Q C -1.130 174.891 176.000 0.034 0.000 0.985 2 Q CA -0.662 55.158 55.803 0.028 0.000 0.849 2 Q CB 1.058 29.817 28.738 0.036 0.000 1.274 2 Q HN 0.396 nan 8.270 nan 0.000 0.449 3 I N 4.163 124.749 120.570 0.026 0.000 2.382 3 I HA 0.262 4.432 4.170 0.001 0.000 0.286 3 I C 0.432 176.565 176.117 0.026 0.000 1.002 3 I CA -0.695 60.623 61.300 0.029 0.000 1.135 3 I CB 1.769 39.776 38.000 0.012 0.000 1.288 3 I HN 0.717 nan 8.210 nan 0.000 0.448 4 T N 3.507 118.097 114.554 0.060 0.000 2.788 4 T HA 0.476 4.827 4.350 0.001 0.000 0.280 4 T C 0.460 175.133 174.700 -0.046 0.000 0.984 4 T CA -0.525 61.597 62.100 0.037 0.000 0.972 4 T CB 1.304 70.310 68.868 0.229 0.000 1.039 4 T HN 0.486 nan 8.240 nan 0.000 0.530 5 L N -0.596 120.470 121.223 -0.261 0.000 3.122 5 L HA 0.333 4.674 4.340 0.001 0.000 0.274 5 L C 1.016 177.706 176.870 -0.299 0.000 1.222 5 L CA -0.551 54.134 54.840 -0.258 0.000 1.028 5 L CB -0.102 41.791 42.059 -0.277 0.000 1.386 5 L HN 0.752 nan 8.230 nan 0.000 0.578 6 W N 1.083 122.377 121.300 -0.009 0.000 2.425 6 W HA -0.038 4.619 4.660 -0.004 0.000 0.277 6 W C 1.042 177.556 176.519 -0.009 0.000 1.231 6 W CA 0.415 57.754 57.345 -0.009 0.000 1.248 6 W CB 0.047 29.503 29.460 -0.007 0.000 1.117 6 W HN -0.017 nan 8.180 nan 0.000 0.568 7 K N -0.116 120.386 120.400 0.170 0.000 2.295 7 K HA 0.422 4.742 4.320 0.001 0.000 0.239 7 K C -0.124 176.496 176.600 0.034 0.000 0.991 7 K CA -1.180 55.162 56.287 0.092 0.000 0.845 7 K CB 1.401 33.956 32.500 0.092 0.000 1.197 7 K HN -0.343 nan 8.250 nan 0.000 0.441 8 R N 2.224 122.735 120.500 0.019 0.000 2.537 8 R HA 0.003 4.344 4.340 0.001 0.000 0.281 8 R C -1.935 174.367 176.300 0.004 0.000 0.988 8 R CA -0.852 55.248 56.100 0.001 0.000 1.077 8 R CB -0.162 30.138 30.300 0.000 0.000 0.932 8 R HN 0.310 nan 8.270 nan 0.000 0.409 9 P HA 0.038 nan 4.420 nan 0.000 0.237 9 P C -0.751 176.547 177.300 -0.002 0.000 1.788 9 P CA 0.238 63.335 63.100 -0.004 0.000 1.061 9 P CB 0.117 31.807 31.700 -0.016 0.000 1.967 10 L N 2.901 124.127 121.223 0.004 0.000 2.312 10 L HA 0.475 4.815 4.340 0.001 0.000 0.281 10 L C 0.890 177.764 176.870 0.007 0.000 1.070 10 L CA -0.822 54.020 54.840 0.004 0.000 0.805 10 L CB 1.564 43.626 42.059 0.005 0.000 1.174 10 L HN 0.107 nan 8.230 nan 0.000 0.434 11 V N -0.804 119.114 119.914 0.006 0.000 3.102 11 V HA 0.613 4.734 4.120 0.001 0.000 0.312 11 V C -0.088 176.012 176.094 0.010 0.000 1.135 11 V CA -0.670 61.636 62.300 0.011 0.000 1.022 11 V CB 1.865 33.695 31.823 0.012 0.000 1.056 11 V HN 0.635 nan 8.190 nan 0.000 0.436 12 T N 3.797 118.360 114.554 0.014 0.000 2.856 12 T HA 0.684 5.034 4.350 0.001 0.000 0.292 12 T C -0.005 174.703 174.700 0.013 0.000 0.980 12 T CA 0.101 62.207 62.100 0.011 0.000 1.091 12 T CB 0.602 69.477 68.868 0.011 0.000 0.936 12 T HN 0.920 nan 8.240 nan 0.000 0.503 13 I N -0.317 120.258 120.570 0.008 0.000 2.957 13 I HA 0.799 4.969 4.170 0.001 0.000 0.310 13 I C -0.639 175.479 176.117 0.003 0.000 1.063 13 I CA -1.302 60.003 61.300 0.008 0.000 1.033 13 I CB 2.158 40.160 38.000 0.004 0.000 1.230 13 I HN 0.365 nan 8.210 nan 0.000 0.447 14 K N 4.517 124.920 120.400 0.004 0.000 2.426 14 K HA 0.715 5.036 4.320 0.001 0.000 0.254 14 K C -1.831 174.764 176.600 -0.007 0.000 0.936 14 K CA -0.665 55.620 56.287 -0.003 0.000 0.801 14 K CB 2.174 34.674 32.500 -0.001 0.000 1.139 14 K HN 0.824 nan 8.250 nan 0.000 0.424 15 I N 2.671 123.231 120.570 -0.017 0.000 2.644 15 I HA 0.376 4.547 4.170 0.001 0.000 0.291 15 I C 0.263 176.359 176.117 -0.035 0.000 1.180 15 I CA 0.040 61.324 61.300 -0.026 0.000 1.040 15 I CB 1.847 39.827 38.000 -0.033 0.000 1.255 15 I HN 0.866 nan 8.210 nan 0.000 0.422 16 G N 4.608 113.385 108.800 -0.038 0.000 2.283 16 G HA2 -0.141 3.819 3.960 0.001 0.000 0.280 16 G HA3 -0.141 3.819 3.960 0.001 0.000 0.280 16 G C 1.059 175.943 174.900 -0.028 0.000 1.029 16 G CA 0.540 45.616 45.100 -0.040 0.000 0.840 16 G HN 2.132 nan 8.290 nan 0.000 0.505 17 G N -1.675 107.112 108.800 -0.020 0.000 2.168 17 G HA2 -0.155 3.805 3.960 0.001 0.000 0.263 17 G HA3 -0.155 3.805 3.960 0.001 0.000 0.263 17 G C 0.364 175.255 174.900 -0.015 0.000 0.977 17 G CA 1.600 46.691 45.100 -0.015 0.000 0.659 17 G HN 1.956 nan 8.290 nan 0.000 0.533 18 Q N -0.271 119.518 119.800 -0.018 0.000 2.345 18 Q HA 0.785 5.125 4.340 0.001 0.000 0.268 18 Q C -0.282 175.709 176.000 -0.014 0.000 1.054 18 Q CA -1.200 54.592 55.803 -0.017 0.000 0.835 18 Q CB 1.943 30.669 28.738 -0.021 0.000 1.339 18 Q HN 0.289 nan 8.270 nan 0.000 0.447 19 L N 1.895 123.112 121.223 -0.011 0.000 2.326 19 L HA 0.507 4.848 4.340 0.001 0.000 0.278 19 L C -0.139 176.725 176.870 -0.009 0.000 1.092 19 L CA -0.344 54.492 54.840 -0.008 0.000 0.810 19 L CB 0.851 42.907 42.059 -0.005 0.000 1.153 19 L HN 0.623 nan 8.230 nan 0.000 0.439 20 K N 1.937 122.332 120.400 -0.009 0.000 2.482 20 K HA 0.389 4.710 4.320 0.001 0.000 0.257 20 K C -1.151 175.446 176.600 -0.006 0.000 0.969 20 K CA -0.881 55.401 56.287 -0.010 0.000 0.842 20 K CB 2.760 35.251 32.500 -0.015 0.000 1.359 20 K HN 0.464 nan 8.250 nan 0.000 0.441 21 E N 0.966 121.162 120.200 -0.006 0.000 2.266 21 E HA 0.557 4.907 4.350 0.001 0.000 0.277 21 E C -1.452 175.145 176.600 -0.005 0.000 1.018 21 E CA -0.527 55.871 56.400 -0.003 0.000 0.840 21 E CB 1.264 30.963 29.700 -0.003 0.000 1.082 21 E HN 0.617 nan 8.360 nan 0.000 0.395 22 A N 3.703 126.520 122.820 -0.004 0.000 2.566 22 A HA 0.551 4.872 4.320 0.001 0.000 0.292 22 A C -1.877 175.703 177.584 -0.006 0.000 1.112 22 A CA -0.789 51.244 52.037 -0.006 0.000 0.707 22 A CB 1.409 20.405 19.000 -0.006 0.000 1.302 22 A HN 0.540 nan 8.150 nan 0.000 0.409 23 L N 1.115 122.332 121.223 -0.010 0.000 2.296 23 L HA 0.579 4.919 4.340 0.001 0.000 0.286 23 L C -0.850 176.011 176.870 -0.014 0.000 1.023 23 L CA -0.350 54.483 54.840 -0.012 0.000 0.812 23 L CB 0.952 43.002 42.059 -0.015 0.000 1.223 23 L HN 0.594 nan 8.230 nan 0.000 0.421 24 L N 4.979 126.193 121.223 -0.015 0.000 2.456 24 L HA 0.250 4.590 4.340 0.001 0.000 0.277 24 L C -0.372 176.485 176.870 -0.023 0.000 1.124 24 L CA 0.126 54.954 54.840 -0.019 0.000 0.880 24 L CB 0.155 42.200 42.059 -0.022 0.000 1.192 24 L HN 0.594 nan 8.230 nan 0.000 0.463 25 D N 2.057 122.444 120.400 -0.022 0.000 2.408 25 D HA 0.092 4.732 4.640 0.001 0.000 0.261 25 D C 1.161 177.447 176.300 -0.022 0.000 1.190 25 D CA -0.377 53.609 54.000 -0.024 0.000 0.910 25 D CB 1.340 42.126 40.800 -0.024 0.000 1.097 25 D HN 0.582 nan 8.370 nan 0.000 0.522 26 T N -0.466 114.074 114.554 -0.024 0.000 3.007 26 T HA 0.010 4.360 4.350 0.001 0.000 0.270 26 T C 1.717 176.406 174.700 -0.019 0.000 1.107 26 T CA 0.775 62.864 62.100 -0.018 0.000 1.118 26 T CB 0.063 68.922 68.868 -0.015 0.000 0.889 26 T HN 0.280 nan 8.240 nan 0.000 0.506 27 G N 0.659 109.444 108.800 -0.025 0.000 2.920 27 G HA2 0.477 4.438 3.960 0.001 0.000 0.208 27 G HA3 0.477 4.438 3.960 0.001 0.000 0.208 27 G C 0.466 175.350 174.900 -0.027 0.000 1.159 27 G CA 0.040 45.123 45.100 -0.027 0.000 0.784 27 G HN 0.819 nan 8.290 nan 0.000 0.535 28 A N 0.547 123.353 122.820 -0.023 0.000 2.260 28 A HA 0.517 4.837 4.320 0.001 0.000 0.314 28 A C 0.750 178.327 177.584 -0.012 0.000 1.257 28 A CA -0.488 51.536 52.037 -0.021 0.000 0.871 28 A CB 0.806 19.794 19.000 -0.021 0.000 1.166 28 A HN 0.060 nan 8.150 nan 0.000 0.522 29 D N 1.081 121.476 120.400 -0.008 0.000 2.144 29 D HA -0.069 4.572 4.640 0.001 0.000 0.199 29 D C 0.082 176.386 176.300 0.006 0.000 0.984 29 D CA 1.565 55.566 54.000 0.002 0.000 0.834 29 D CB 0.237 41.042 40.800 0.008 0.000 0.955 29 D HN 0.635 nan 8.370 nan 0.000 0.465 30 D N -0.643 119.761 120.400 0.006 0.000 2.497 30 D HA 0.284 4.925 4.640 0.001 0.000 0.243 30 D C -0.367 175.939 176.300 0.009 0.000 1.039 30 D CA -0.372 53.637 54.000 0.014 0.000 1.052 30 D CB 1.491 42.305 40.800 0.023 0.000 1.344 30 D HN -0.271 nan 8.370 nan 0.000 0.553 31 T N 0.493 115.057 114.554 0.016 0.000 2.771 31 T HA 0.438 4.788 4.350 0.001 0.000 0.281 31 T C -0.599 174.110 174.700 0.016 0.000 0.982 31 T CA -0.502 61.605 62.100 0.012 0.000 0.978 31 T CB 1.229 70.106 68.868 0.015 0.000 0.930 31 T HN 0.091 nan 8.240 nan 0.000 0.447 32 V N 5.943 125.860 119.914 0.006 0.000 2.577 32 V HA 0.624 4.744 4.120 0.001 0.000 0.303 32 V C -1.426 174.664 176.094 -0.005 0.000 1.042 32 V CA -0.824 61.478 62.300 0.004 0.000 0.872 32 V CB 1.266 33.088 31.823 -0.000 0.000 0.998 32 V HN 0.711 nan 8.190 nan 0.000 0.423 33 I N 4.409 124.974 120.570 -0.008 0.000 2.646 33 I HA 0.513 4.683 4.170 0.001 0.000 0.299 33 I C 0.431 176.532 176.117 -0.028 0.000 1.036 33 I CA -0.693 60.595 61.300 -0.020 0.000 1.074 33 I CB 2.151 40.134 38.000 -0.028 0.000 1.258 33 I HN 0.662 nan 8.210 nan 0.000 0.430 34 E N 1.702 121.884 120.200 -0.030 0.000 2.422 34 E HA -0.030 4.320 4.350 0.001 0.000 0.260 34 E C -0.180 176.393 176.600 -0.045 0.000 1.108 34 E CA -0.197 56.184 56.400 -0.033 0.000 0.943 34 E CB 0.491 30.174 29.700 -0.028 0.000 0.961 34 E HN 0.342 nan 8.360 nan 0.000 0.443 35 E N 2.548 122.720 120.200 -0.047 0.000 2.966 35 E HA -0.116 4.234 4.350 0.001 0.000 0.254 35 E C -0.714 175.848 176.600 -0.063 0.000 0.923 35 E CA 1.060 57.425 56.400 -0.058 0.000 0.960 35 E CB -0.091 29.579 29.700 -0.049 0.000 0.901 35 E HN 0.432 nan 8.360 nan 0.000 0.525 36 M N 1.413 120.962 119.600 -0.085 0.000 2.880 36 M HA 0.391 4.872 4.480 0.001 0.000 0.269 36 M C -0.943 175.280 176.300 -0.128 0.000 1.248 36 M CA -0.977 54.268 55.300 -0.092 0.000 0.821 36 M CB 1.609 34.153 32.600 -0.093 0.000 1.650 36 M HN 0.176 nan 8.290 nan 0.000 0.479 37 S N 1.209 116.840 115.700 -0.115 0.000 2.452 37 S HA 0.735 5.206 4.470 0.001 0.000 0.284 37 S C -1.010 173.469 174.600 -0.203 0.000 1.171 37 S CA -0.607 57.518 58.200 -0.125 0.000 1.064 37 S CB 0.013 63.174 63.200 -0.064 0.000 0.967 37 S HN 0.587 nan 8.310 nan 0.000 0.484 38 L N 5.810 126.823 121.223 -0.350 0.000 2.341 38 L HA 0.633 4.974 4.340 0.001 0.000 0.267 38 L C -1.986 174.752 176.870 -0.220 0.000 1.009 38 L CA -2.273 52.304 54.840 -0.438 0.000 0.819 38 L CB 2.167 43.652 42.059 -0.957 0.000 1.323 38 L HN 0.529 nan 8.230 nan 0.000 0.425 39 P HA 0.436 nan 4.420 nan 0.000 0.276 39 P C -0.051 177.370 177.300 0.202 0.000 1.244 39 P CA 0.169 63.307 63.100 0.064 0.000 0.801 39 P CB 1.312 33.035 31.700 0.038 0.000 1.006 40 G N 0.994 109.917 108.800 0.205 0.000 2.685 40 G HA2 -0.135 3.825 3.960 0.001 0.000 0.387 40 G HA3 -0.135 3.825 3.960 0.001 0.000 0.387 40 G C -0.790 174.268 174.900 0.264 0.000 1.324 40 G CA -0.851 44.374 45.100 0.209 0.000 0.878 40 G HN 0.709 nan 8.290 nan 0.000 0.527 41 R N -0.280 120.307 120.500 0.144 0.000 2.528 41 R HA 0.586 4.926 4.340 0.001 0.000 0.271 41 R C 0.412 176.706 176.300 -0.011 0.000 1.056 41 R CA 0.057 56.181 56.100 0.039 0.000 1.117 41 R CB 0.878 31.143 30.300 -0.058 0.000 1.085 41 R HN 0.730 nan 8.270 nan 0.000 0.530 42 W N 0.863 121.986 121.300 -0.295 0.000 2.902 42 W HA 0.546 5.206 4.660 0.001 0.000 0.346 42 W C -1.185 175.178 176.519 -0.259 0.000 1.139 42 W CA -1.103 55.940 57.345 -0.504 0.000 1.139 42 W CB 0.690 29.582 29.460 -0.947 0.000 1.439 42 W HN 0.523 nan 8.180 nan 0.000 0.558 43 K N 1.108 121.528 120.400 0.033 0.000 2.400 43 K HA 0.674 4.995 4.320 0.001 0.000 0.246 43 K C -2.853 173.867 176.600 0.199 0.000 0.995 43 K CA -1.893 54.367 56.287 -0.044 0.000 0.840 43 K CB 2.269 34.738 32.500 -0.051 0.000 1.293 43 K HN 0.030 nan 8.250 nan 0.000 0.445 44 P HA 0.253 nan 4.420 nan 0.000 0.282 44 P C -1.443 175.939 177.300 0.137 0.000 1.249 44 P CA -0.441 62.792 63.100 0.221 0.000 0.806 44 P CB 1.196 32.971 31.700 0.125 0.000 0.984 45 K N 1.920 122.403 120.400 0.137 0.000 2.543 45 K HA 0.523 4.844 4.320 0.001 0.000 0.255 45 K C -1.169 175.493 176.600 0.103 0.000 0.934 45 K CA -0.378 55.969 56.287 0.100 0.000 0.810 45 K CB 1.459 34.013 32.500 0.090 0.000 1.315 45 K HN 0.307 nan 8.250 nan 0.000 0.433 46 M N 5.774 125.441 119.600 0.110 0.000 2.268 46 M HA 0.477 4.958 4.480 0.001 0.000 0.344 46 M C -0.551 175.885 176.300 0.226 0.000 1.106 46 M CA -0.814 54.583 55.300 0.161 0.000 1.010 46 M CB 1.072 33.747 32.600 0.124 0.000 1.649 46 M HN 0.693 nan 8.290 nan 0.000 0.443 47 I N -0.148 120.556 120.570 0.224 0.000 2.608 47 I HA 0.961 5.132 4.170 0.001 0.000 0.295 47 I C -0.149 175.941 176.117 -0.044 0.000 1.049 47 I CA -0.778 60.597 61.300 0.126 0.000 1.063 47 I CB 2.199 40.222 38.000 0.039 0.000 1.248 47 I HN 0.632 nan 8.210 nan 0.000 0.424 48 G N 2.360 110.941 108.800 -0.366 0.000 2.453 48 G HA2 0.826 4.786 3.960 0.001 0.000 0.323 48 G HA3 0.826 4.786 3.960 0.001 0.000 0.323 48 G C -0.697 173.873 174.900 -0.548 0.000 1.198 48 G CA -0.586 43.840 45.100 -1.123 0.000 0.959 48 G HN 1.123 nan 8.290 nan 0.000 0.482 49 G N -0.732 107.775 108.800 -0.489 0.000 2.664 49 G HA2 0.461 4.422 3.960 0.001 0.000 0.303 49 G HA3 0.461 4.422 3.960 0.001 0.000 0.303 49 G C -0.734 174.040 174.900 -0.209 0.000 1.243 49 G CA -0.987 43.953 45.100 -0.267 0.000 0.826 49 G HN 0.713 nan 8.290 nan 0.000 0.498 50 I N 1.605 122.099 120.570 -0.127 0.000 2.752 50 I HA 0.248 4.419 4.170 0.001 0.000 0.289 50 I C 1.650 177.718 176.117 -0.081 0.000 1.197 50 I CA 2.196 63.444 61.300 -0.086 0.000 1.432 50 I CB 0.669 38.633 38.000 -0.060 0.000 1.359 50 I HN 1.267 nan 8.210 nan 0.000 0.571 51 G N 3.549 112.314 108.800 -0.057 0.000 2.268 51 G HA2 -0.077 3.883 3.960 0.001 0.000 0.240 51 G HA3 -0.077 3.883 3.960 0.001 0.000 0.240 51 G C 0.542 175.423 174.900 -0.031 0.000 1.010 51 G CA -0.164 44.914 45.100 -0.037 0.000 0.618 51 G HN 1.579 nan 8.290 nan 0.000 0.516 52 G N -1.218 107.528 108.800 -0.089 0.000 2.295 52 G HA2 0.414 4.374 3.960 0.001 0.000 0.195 52 G HA3 0.414 4.374 3.960 0.001 0.000 0.195 52 G C -0.724 174.051 174.900 -0.209 0.000 1.269 52 G CA -0.112 44.960 45.100 -0.046 0.000 1.170 52 G HN 1.113 nan 8.290 nan 0.000 0.511 53 F N 1.015 120.966 119.950 0.003 0.000 2.522 53 F HA 0.815 5.343 4.527 0.001 0.000 0.324 53 F C 0.869 176.672 175.800 0.004 0.000 1.077 53 F CA -0.482 57.521 58.000 0.004 0.000 0.944 53 F CB 1.959 40.963 39.000 0.007 0.000 1.175 53 F HN 0.649 nan 8.300 nan 0.000 0.468 54 I N -0.958 119.709 120.570 0.163 0.000 2.892 54 I HA 0.595 4.765 4.170 0.001 0.000 0.306 54 I C -1.253 174.929 176.117 0.109 0.000 1.078 54 I CA -1.148 60.213 61.300 0.103 0.000 1.032 54 I CB 2.287 40.312 38.000 0.042 0.000 1.229 54 I HN 0.380 nan 8.210 nan 0.000 0.435 55 K N 3.313 123.759 120.400 0.076 0.000 2.205 55 K HA 0.650 4.970 4.320 0.001 0.000 0.279 55 K C -0.624 175.995 176.600 0.030 0.000 1.027 55 K CA -0.635 55.693 56.287 0.067 0.000 0.932 55 K CB 2.071 34.610 32.500 0.064 0.000 1.032 55 K HN 0.608 nan 8.250 nan 0.000 0.466 56 V N -0.480 119.451 119.914 0.030 0.000 3.160 56 V HA 0.570 4.690 4.120 0.001 0.000 0.310 56 V C -0.890 175.175 176.094 -0.050 0.000 1.181 56 V CA -1.373 60.915 62.300 -0.021 0.000 1.047 56 V CB 1.942 33.770 31.823 0.009 0.000 1.068 56 V HN 0.684 nan 8.190 nan 0.000 0.441 57 R N 1.446 121.847 120.500 -0.166 0.000 2.294 57 R HA 0.491 4.831 4.340 0.001 0.000 0.319 57 R C -0.706 175.570 176.300 -0.040 0.000 0.984 57 R CA -0.446 55.490 56.100 -0.273 0.000 0.861 57 R CB 1.840 31.605 30.300 -0.893 0.000 1.104 57 R HN 0.894 nan 8.270 nan 0.000 0.451 58 Q N 3.515 123.345 119.800 0.049 0.000 2.331 58 Q HA 0.195 4.535 4.340 0.001 0.000 0.257 58 Q C -1.424 174.546 176.000 -0.050 0.000 0.957 58 Q CA -0.428 55.409 55.803 0.056 0.000 0.923 58 Q CB 0.677 29.462 28.738 0.078 0.000 1.212 58 Q HN 0.501 nan 8.270 nan 0.000 0.443 59 Y N 2.428 122.794 120.300 0.110 0.000 2.341 59 Y HA 0.310 4.860 4.550 0.000 0.000 0.337 59 Y C -0.130 175.812 175.900 0.071 0.000 1.014 59 Y CA -0.718 57.445 58.100 0.105 0.000 1.111 59 Y CB 1.412 39.917 38.460 0.074 0.000 1.194 59 Y HN 0.586 nan 8.280 nan 0.000 0.462 60 D N 1.690 122.200 120.400 0.183 0.000 2.268 60 D HA 0.153 4.793 4.640 0.001 0.000 0.249 60 D C -0.245 176.121 176.300 0.110 0.000 1.008 60 D CA -0.495 53.576 54.000 0.119 0.000 0.939 60 D CB 1.435 42.280 40.800 0.076 0.000 1.170 60 D HN 0.611 nan 8.370 nan 0.000 0.468 61 Q N 0.140 119.987 119.800 0.078 0.000 2.463 61 Q HA -0.171 4.170 4.340 0.001 0.000 0.299 61 Q C -0.976 175.060 176.000 0.061 0.000 1.353 61 Q CA 0.248 56.087 55.803 0.061 0.000 0.828 61 Q CB -0.636 28.134 28.738 0.053 0.000 1.157 61 Q HN 0.331 nan 8.270 nan 0.000 0.436 62 I N 1.490 122.098 120.570 0.062 0.000 2.385 62 I HA 0.299 4.469 4.170 0.001 0.000 0.294 62 I C 0.887 177.020 176.117 0.027 0.000 0.988 62 I CA -0.513 60.813 61.300 0.043 0.000 1.265 62 I CB 1.146 39.169 38.000 0.038 0.000 1.388 62 I HN 0.215 nan 8.210 nan 0.000 0.480 63 I N 6.957 127.537 120.570 0.016 0.000 2.416 63 I HA 0.344 4.514 4.170 0.001 0.000 0.288 63 I C 0.047 176.168 176.117 0.007 0.000 1.051 63 I CA 0.005 61.313 61.300 0.013 0.000 1.375 63 I CB 0.956 38.962 38.000 0.010 0.000 1.407 63 I HN 0.435 nan 8.210 nan 0.000 0.516 64 I N 5.996 126.574 120.570 0.012 0.000 2.656 64 I HA 0.357 4.527 4.170 0.001 0.000 0.292 64 I C -1.034 175.095 176.117 0.020 0.000 1.144 64 I CA -0.387 60.919 61.300 0.010 0.000 1.038 64 I CB 2.192 40.197 38.000 0.009 0.000 1.244 64 I HN 0.605 nan 8.210 nan 0.000 0.420 65 E N 7.227 127.439 120.200 0.019 0.000 2.166 65 E HA 0.560 4.911 4.350 0.001 0.000 0.275 65 E C -1.458 175.166 176.600 0.039 0.000 0.941 65 E CA -0.730 55.689 56.400 0.032 0.000 0.784 65 E CB 1.618 31.330 29.700 0.021 0.000 1.115 65 E HN 0.529 nan 8.360 nan 0.000 0.399 66 I N 4.155 124.765 120.570 0.066 0.000 2.411 66 I HA 0.162 4.333 4.170 0.001 0.000 0.284 66 I C -0.150 176.025 176.117 0.097 0.000 1.012 66 I CA -0.719 60.615 61.300 0.058 0.000 1.119 66 I CB 1.551 39.572 38.000 0.036 0.000 1.261 66 I HN 0.736 nan 8.210 nan 0.000 0.448 67 C N 5.896 125.241 119.300 0.075 0.000 4.028 67 C HA -0.187 4.274 4.460 0.001 0.000 0.300 67 C C 1.639 176.727 174.990 0.163 0.000 1.399 67 C CA 0.853 59.928 59.018 0.096 0.000 2.051 67 C CB -2.272 25.517 27.740 0.081 0.000 1.318 67 C HN 1.370 nan 8.230 nan 0.000 0.696 68 G N -0.203 108.656 108.800 0.099 0.000 2.179 68 G HA2 -0.224 3.736 3.960 0.001 0.000 0.260 68 G HA3 -0.224 3.736 3.960 0.001 0.000 0.260 68 G C -0.077 174.797 174.900 -0.044 0.000 0.977 68 G CA 0.601 45.718 45.100 0.027 0.000 0.641 68 G HN 1.009 nan 8.290 nan 0.000 0.533 69 H N 0.398 119.469 119.070 0.003 0.000 2.476 69 H HA 0.380 4.936 4.556 0.001 0.000 0.328 69 H C 0.238 175.568 175.328 0.003 0.000 1.073 69 H CA -0.501 55.549 56.048 0.003 0.000 1.229 69 H CB 1.542 31.306 29.762 0.004 0.000 1.432 69 H HN 0.226 nan 8.280 nan 0.000 0.477 70 K N 2.252 122.699 120.400 0.077 0.000 2.322 70 K HA 0.454 4.775 4.320 0.001 0.000 0.283 70 K C -0.842 175.794 176.600 0.060 0.000 1.042 70 K CA -0.372 55.946 56.287 0.051 0.000 0.958 70 K CB 0.495 33.009 32.500 0.023 0.000 0.984 70 K HN 0.694 nan 8.250 nan 0.000 0.473 71 A N 4.613 127.461 122.820 0.046 0.000 2.469 71 A HA 0.735 5.055 4.320 0.001 0.000 0.299 71 A C -1.108 176.494 177.584 0.030 0.000 1.098 71 A CA -0.903 51.157 52.037 0.038 0.000 0.737 71 A CB 0.981 20.002 19.000 0.035 0.000 1.312 71 A HN 0.716 nan 8.150 nan 0.000 0.414 72 I N 1.062 121.649 120.570 0.029 0.000 2.529 72 I HA 0.615 4.785 4.170 0.001 0.000 0.284 72 I C 0.305 176.442 176.117 0.032 0.000 1.088 72 I CA -0.125 61.193 61.300 0.029 0.000 1.062 72 I CB 1.946 39.962 38.000 0.027 0.000 1.218 72 I HN 0.978 nan 8.210 nan 0.000 0.442 73 G N 3.167 111.989 108.800 0.037 0.000 2.490 73 G HA2 0.363 4.324 3.960 0.001 0.000 0.308 73 G HA3 0.363 4.324 3.960 0.001 0.000 0.308 73 G C -1.248 173.685 174.900 0.054 0.000 1.286 73 G CA -0.454 44.670 45.100 0.041 0.000 0.825 73 G HN 0.258 nan 8.290 nan 0.000 0.479 74 T N 0.395 114.982 114.554 0.056 0.000 2.851 74 T HA 0.496 4.847 4.350 0.001 0.000 0.298 74 T C -0.232 174.512 174.700 0.074 0.000 0.977 74 T CA 0.117 62.261 62.100 0.074 0.000 1.126 74 T CB 1.161 70.067 68.868 0.064 0.000 0.916 74 T HN 0.533 nan 8.240 nan 0.000 0.529 75 V N 5.340 125.318 119.914 0.106 0.000 2.531 75 V HA 0.410 4.530 4.120 0.001 0.000 0.301 75 V C -0.153 176.026 176.094 0.142 0.000 1.034 75 V CA -0.898 61.458 62.300 0.093 0.000 0.865 75 V CB 1.612 33.472 31.823 0.061 0.000 0.995 75 V HN 0.719 nan 8.190 nan 0.000 0.424 76 L N 4.996 126.276 121.223 0.096 0.000 2.334 76 L HA 0.693 5.033 4.340 0.001 0.000 0.277 76 L C -0.569 176.344 176.870 0.071 0.000 1.075 76 L CA -0.723 54.174 54.840 0.095 0.000 0.804 76 L CB 1.674 43.767 42.059 0.057 0.000 1.174 76 L HN 0.330 nan 8.230 nan 0.000 0.438 77 V N 1.769 121.727 119.914 0.073 0.000 2.487 77 V HA 0.943 5.063 4.120 0.001 0.000 0.298 77 V C 0.315 176.386 176.094 -0.039 0.000 1.028 77 V CA -0.203 62.104 62.300 0.013 0.000 0.860 77 V CB 1.369 33.203 31.823 0.019 0.000 0.991 77 V HN 1.038 nan 8.190 nan 0.000 0.427 78 G N 5.074 113.849 108.800 -0.041 0.000 2.325 78 G HA2 0.368 4.328 3.960 0.001 0.000 0.295 78 G HA3 0.368 4.328 3.960 0.001 0.000 0.295 78 G C -3.122 171.758 174.900 -0.033 0.000 1.274 78 G CA -0.462 44.609 45.100 -0.049 0.000 0.857 78 G HN 0.403 nan 8.290 nan 0.000 0.499 79 P HA 0.193 nan 4.420 nan 0.000 0.232 79 P C 0.226 177.516 177.300 -0.017 0.000 1.738 79 P CA 0.398 63.487 63.100 -0.020 0.000 0.948 79 P CB -0.223 31.469 31.700 -0.013 0.000 1.943 80 T N 2.047 116.590 114.554 -0.019 0.000 2.897 80 T HA 0.265 4.615 4.350 0.001 0.000 0.294 80 T C -1.087 173.601 174.700 -0.019 0.000 1.004 80 T CA -1.913 60.175 62.100 -0.020 0.000 1.106 80 T CB 0.651 69.507 68.868 -0.020 0.000 0.949 80 T HN 0.060 nan 8.240 nan 0.000 0.520 81 P HA 0.104 nan 4.420 nan 0.000 0.223 81 P C -0.189 177.101 177.300 -0.017 0.000 1.151 81 P CA 0.441 63.531 63.100 -0.017 0.000 0.787 81 P CB 0.239 31.928 31.700 -0.018 0.000 0.788 82 V N 0.457 120.360 119.914 -0.018 0.000 2.851 82 V HA 0.218 4.338 4.120 0.001 0.000 0.307 82 V C -0.445 175.639 176.094 -0.017 0.000 1.129 82 V CA -1.035 61.255 62.300 -0.017 0.000 0.932 82 V CB 2.105 33.917 31.823 -0.017 0.000 1.024 82 V HN -0.112 nan 8.190 nan 0.000 0.426 83 N N 5.011 123.702 118.700 -0.016 0.000 2.468 83 N HA 0.322 5.062 4.740 0.001 0.000 0.265 83 N C -0.662 174.839 175.510 -0.014 0.000 1.199 83 N CA 0.075 53.116 53.050 -0.015 0.000 0.928 83 N CB 0.668 39.146 38.487 -0.015 0.000 1.059 83 N HN 0.514 nan 8.380 nan 0.000 0.467 84 I N 1.961 122.523 120.570 -0.013 0.000 2.465 84 I HA 0.391 4.562 4.170 0.001 0.000 0.291 84 I C -0.218 175.894 176.117 -0.009 0.000 1.014 84 I CA -0.794 60.498 61.300 -0.013 0.000 1.093 84 I CB 1.668 39.658 38.000 -0.017 0.000 1.267 84 I HN 0.129 nan 8.210 nan 0.000 0.431 85 I N 4.902 125.467 120.570 -0.010 0.000 2.297 85 I HA 0.437 4.607 4.170 0.001 0.000 0.291 85 I C 0.921 177.033 176.117 -0.009 0.000 1.033 85 I CA 0.097 61.393 61.300 -0.007 0.000 1.253 85 I CB 0.681 38.676 38.000 -0.008 0.000 1.396 85 I HN 0.743 nan 8.210 nan 0.000 0.476 86 G N 5.764 114.561 108.800 -0.005 0.000 2.557 86 G HA2 0.391 4.352 3.960 0.001 0.000 0.302 86 G HA3 0.391 4.352 3.960 0.001 0.000 0.302 86 G C 0.872 175.770 174.900 -0.004 0.000 1.311 86 G CA -0.533 44.563 45.100 -0.006 0.000 1.030 86 G HN 0.559 nan 8.290 nan 0.000 0.509 87 R N 0.149 120.647 120.500 -0.003 0.000 2.152 87 R HA -0.132 4.209 4.340 0.001 0.000 0.232 87 R C 2.423 178.724 176.300 0.001 0.000 1.117 87 R CA 1.380 57.478 56.100 -0.003 0.000 0.981 87 R CB -0.197 30.102 30.300 -0.001 0.000 0.870 87 R HN 0.706 nan 8.270 nan 0.000 0.451 88 N N 1.438 120.142 118.700 0.007 0.000 2.137 88 N HA -0.208 4.532 4.740 0.001 0.000 0.190 88 N C 1.547 177.064 175.510 0.011 0.000 1.017 88 N CA 1.595 54.651 53.050 0.011 0.000 0.859 88 N CB -0.315 38.183 38.487 0.018 0.000 1.002 88 N HN 0.304 nan 8.380 nan 0.000 0.428 89 L N -0.209 121.018 121.223 0.008 0.000 2.357 89 L HA 0.204 4.545 4.340 0.001 0.000 0.211 89 L C 2.514 179.382 176.870 -0.004 0.000 1.075 89 L CA -0.006 54.838 54.840 0.007 0.000 0.830 89 L CB -0.232 41.833 42.059 0.010 0.000 0.996 89 L HN -0.015 nan 8.230 nan 0.000 0.467 90 L N 0.389 121.606 121.223 -0.011 0.000 2.043 90 L HA -0.230 4.111 4.340 0.001 0.000 0.212 90 L C 2.863 179.718 176.870 -0.024 0.000 1.075 90 L CA 2.122 56.947 54.840 -0.024 0.000 0.752 90 L CB -1.160 40.886 42.059 -0.023 0.000 0.891 90 L HN 0.469 nan 8.230 nan 0.000 0.432 91 T N -3.484 111.063 114.554 -0.012 0.000 2.821 91 T HA -0.229 4.122 4.350 0.001 0.000 0.267 91 T C 1.782 176.479 174.700 -0.005 0.000 1.046 91 T CA 1.006 63.101 62.100 -0.008 0.000 1.139 91 T CB -0.327 68.540 68.868 -0.001 0.000 0.871 91 T HN 0.372 nan 8.240 nan 0.000 0.454 92 Q N 0.941 120.742 119.800 0.001 0.000 2.170 92 Q HA 0.013 4.354 4.340 0.001 0.000 0.203 92 Q C 2.371 178.379 176.000 0.013 0.000 0.976 92 Q CA 1.530 57.340 55.803 0.012 0.000 0.858 92 Q CB -0.466 28.284 28.738 0.019 0.000 0.907 92 Q HN 0.865 nan 8.270 nan 0.000 0.433 93 I N -4.105 116.457 120.570 -0.013 0.000 3.793 93 I HA 0.320 4.490 4.170 0.001 0.000 0.315 93 I C 0.827 176.889 176.117 -0.091 0.000 1.275 93 I CA 0.598 61.868 61.300 -0.050 0.000 1.214 93 I CB 0.012 37.937 38.000 -0.124 0.000 1.018 93 I HN 0.148 nan 8.210 nan 0.000 0.439 94 G N 1.410 110.182 108.800 -0.047 0.000 2.160 94 G HA2 -0.292 3.668 3.960 0.001 0.000 0.244 94 G HA3 -0.292 3.668 3.960 0.001 0.000 0.244 94 G C 0.189 175.055 174.900 -0.056 0.000 1.022 94 G CA 0.053 45.130 45.100 -0.038 0.000 0.741 94 G HN 0.577 nan 8.290 nan 0.000 0.508 95 C N 1.955 121.217 119.300 -0.064 0.000 2.585 95 C HA 0.807 5.267 4.460 0.001 0.000 0.406 95 C C 1.178 176.148 174.990 -0.033 0.000 1.312 95 C CA 0.824 59.807 59.018 -0.060 0.000 1.924 95 C CB -0.341 27.360 27.740 -0.065 0.000 2.578 95 C HN 1.084 nan 8.230 nan 0.000 0.580 96 T N 4.501 119.039 114.554 -0.026 0.000 2.901 96 T HA 0.612 4.962 4.350 0.001 0.000 0.293 96 T C -0.858 173.841 174.700 -0.001 0.000 1.084 96 T CA -0.816 61.276 62.100 -0.013 0.000 1.008 96 T CB 0.972 69.830 68.868 -0.017 0.000 1.170 96 T HN 0.592 nan 8.240 nan 0.000 0.509 97 L N 1.776 123.009 121.223 0.017 0.000 2.307 97 L HA 0.599 4.940 4.340 0.001 0.000 0.282 97 L C -0.498 176.406 176.870 0.056 0.000 1.051 97 L CA -0.824 54.049 54.840 0.055 0.000 0.804 97 L CB 1.163 43.278 42.059 0.094 0.000 1.197 97 L HN 0.742 nan 8.230 nan 0.000 0.431 98 N N 2.778 121.532 118.700 0.090 0.000 2.260 98 N HA 0.720 5.460 4.740 0.001 0.000 0.293 98 N C -1.216 174.397 175.510 0.172 0.000 1.058 98 N CA -0.503 52.567 53.050 0.034 0.000 0.824 98 N CB 2.068 40.557 38.487 0.003 0.000 1.551 98 N HN 0.410 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574