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 2e5l_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.299 176.300 -0.002 0.000 0.893 8 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 8 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 9 N N 2.051 120.751 118.700 0.000 0.000 2.503 9 N HA 0.348 5.088 4.740 -0.000 0.000 0.267 9 N C -0.759 174.752 175.510 0.002 0.000 1.214 9 N CA 0.007 53.058 53.050 0.002 0.000 0.959 9 N CB 0.940 39.429 38.487 0.004 0.000 1.142 9 N HN 0.258 nan 8.380 nan 0.000 0.455 10 L N 0.989 122.214 121.223 0.003 0.000 2.438 10 L HA 0.222 4.562 4.340 -0.000 0.000 0.270 10 L C 0.338 177.213 176.870 0.008 0.000 0.972 10 L CA -0.256 54.587 54.840 0.004 0.000 0.831 10 L CB 1.898 43.958 42.059 0.002 0.000 1.273 10 L HN 0.478 nan 8.230 nan 0.000 0.405 11 S N 2.454 118.159 115.700 0.009 0.000 2.786 11 S HA 0.118 4.588 4.470 -0.000 0.000 0.223 11 S C 0.968 175.576 174.600 0.013 0.000 0.956 11 S CA 0.304 58.510 58.200 0.011 0.000 0.961 11 S CB -0.103 63.102 63.200 0.008 0.000 0.784 11 S HN 0.609 nan 8.310 nan 0.000 0.519 12 A N 1.288 124.116 122.820 0.014 0.000 3.106 12 A HA 0.553 4.873 4.320 -0.000 0.000 0.306 12 A C 0.659 178.257 177.584 0.023 0.000 1.192 12 A CA -0.520 51.527 52.037 0.016 0.000 0.994 12 A CB -0.412 18.594 19.000 0.010 0.000 1.107 12 A HN 0.451 nan 8.150 nan 0.000 0.585 13 L N -3.889 117.354 121.223 0.033 0.000 3.327 13 L HA 0.466 4.806 4.340 -0.000 0.000 0.299 13 L C 1.305 178.222 176.870 0.079 0.000 1.201 13 L CA 0.611 55.485 54.840 0.057 0.000 1.059 13 L CB -0.428 41.656 42.059 0.041 0.000 1.488 13 L HN 0.116 nan 8.230 nan 0.000 0.609 14 K N 0.521 120.950 120.400 0.047 0.000 2.147 14 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 14 K C 2.042 178.663 176.600 0.034 0.000 1.049 14 K CA 1.073 57.380 56.287 0.034 0.000 0.936 14 K CB 0.057 32.568 32.500 0.019 0.000 0.722 14 K HN 0.214 nan 8.250 nan 0.000 0.446 15 R N 0.066 120.593 120.500 0.045 0.000 2.091 15 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 15 R C 2.291 178.628 176.300 0.062 0.000 1.136 15 R CA 1.585 57.711 56.100 0.043 0.000 0.959 15 R CB -0.913 29.415 30.300 0.046 0.000 0.856 15 R HN 0.547 nan 8.270 nan 0.000 0.437 16 H N 0.393 119.462 119.070 -0.002 0.000 2.363 16 H HA -0.031 4.525 4.556 -0.000 0.000 0.301 16 H C 2.115 177.442 175.328 -0.002 0.000 1.074 16 H CA 1.418 57.465 56.048 -0.001 0.000 1.354 16 H CB 0.135 29.897 29.762 -0.001 0.000 1.397 16 H HN 0.076 nan 8.280 nan 0.000 0.516 17 R N 0.591 121.096 120.500 0.009 0.000 2.170 17 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 17 R C 1.956 178.205 176.300 -0.085 0.000 1.145 17 R CA 1.958 58.032 56.100 -0.043 0.000 0.984 17 R CB 0.070 30.377 30.300 0.011 0.000 0.869 17 R HN 0.540 nan 8.270 nan 0.000 0.455 18 Q N -0.834 118.925 119.800 -0.068 0.000 2.324 18 Q HA -0.016 4.324 4.340 -0.000 0.000 0.207 18 Q C 2.139 178.089 176.000 -0.083 0.000 0.928 18 Q CA 0.979 56.746 55.803 -0.061 0.000 0.890 18 Q CB 0.448 29.168 28.738 -0.029 0.000 1.001 18 Q HN 0.425 nan 8.270 nan 0.000 0.517 19 S N 1.518 117.156 115.700 -0.103 0.000 2.392 19 S HA -0.200 4.270 4.470 -0.000 0.000 0.232 19 S C 1.988 176.513 174.600 -0.124 0.000 1.041 19 S CA 1.049 59.191 58.200 -0.097 0.000 1.026 19 S CB -0.724 62.431 63.200 -0.075 0.000 0.845 19 S HN 0.271 nan 8.310 nan 0.000 0.465 20 L N 1.117 122.222 121.223 -0.197 0.000 1.989 20 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 20 L C 2.890 179.706 176.870 -0.090 0.000 1.071 20 L CA 1.881 56.627 54.840 -0.157 0.000 0.749 20 L CB -0.692 41.257 42.059 -0.183 0.000 0.890 20 L HN 0.317 nan 8.230 nan 0.000 0.431 21 K N -0.052 120.301 120.400 -0.079 0.000 2.113 21 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 21 K C 2.279 178.852 176.600 -0.043 0.000 1.047 21 K CA 1.456 57.712 56.287 -0.052 0.000 0.928 21 K CB -0.131 32.343 32.500 -0.043 0.000 0.716 21 K HN 0.330 nan 8.250 nan 0.000 0.446 22 R N 0.075 120.547 120.500 -0.047 0.000 2.093 22 R HA -0.015 4.325 4.340 -0.000 0.000 0.224 22 R C 2.381 178.659 176.300 -0.036 0.000 1.101 22 R CA 0.644 56.721 56.100 -0.039 0.000 0.979 22 R CB -0.135 30.143 30.300 -0.037 0.000 0.877 22 R HN 0.127 nan 8.270 nan 0.000 0.441 23 R N 0.988 121.463 120.500 -0.041 0.000 2.097 23 R HA -0.194 4.146 4.340 -0.000 0.000 0.236 23 R C 2.146 178.430 176.300 -0.027 0.000 1.135 23 R CA 1.595 57.676 56.100 -0.032 0.000 0.934 23 R CB -0.419 29.859 30.300 -0.037 0.000 0.846 23 R HN 0.087 nan 8.270 nan 0.000 0.431 24 L N 1.039 122.244 121.223 -0.030 0.000 1.989 24 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 24 L C 2.524 179.381 176.870 -0.021 0.000 1.071 24 L CA 1.968 56.794 54.840 -0.023 0.000 0.749 24 L CB -0.690 41.355 42.059 -0.024 0.000 0.890 24 L HN 0.145 nan 8.230 nan 0.000 0.431 25 R N 0.031 120.517 120.500 -0.024 0.000 2.143 25 R HA -0.239 4.101 4.340 -0.000 0.000 0.239 25 R C 2.119 178.406 176.300 -0.022 0.000 1.126 25 R CA 2.297 58.383 56.100 -0.023 0.000 0.927 25 R CB -0.765 29.520 30.300 -0.026 0.000 0.860 25 R HN 0.469 nan 8.270 nan 0.000 0.433 26 N N 0.482 119.167 118.700 -0.026 0.000 2.069 26 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 26 N C 1.497 176.996 175.510 -0.018 0.000 1.031 26 N CA 1.553 54.587 53.050 -0.027 0.000 0.852 26 N CB -0.400 38.066 38.487 -0.035 0.000 1.018 26 N HN 0.326 nan 8.380 nan 0.000 0.423 27 K N 0.874 121.265 120.400 -0.015 0.000 2.059 27 K HA -0.124 4.196 4.320 -0.000 0.000 0.212 27 K C 1.726 178.321 176.600 -0.007 0.000 1.050 27 K CA 1.678 57.960 56.287 -0.009 0.000 0.927 27 K CB -0.186 32.309 32.500 -0.008 0.000 0.714 27 K HN 0.150 nan 8.250 nan 0.000 0.447 28 A N 0.633 123.448 122.820 -0.009 0.000 2.172 28 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 28 A C 1.644 179.224 177.584 -0.007 0.000 1.154 28 A CA 1.358 53.391 52.037 -0.008 0.000 0.701 28 A CB -0.151 18.843 19.000 -0.009 0.000 0.789 28 A HN 0.375 nan 8.150 nan 0.000 0.465 29 K N -0.484 119.911 120.400 -0.009 0.000 2.141 29 K HA 0.076 4.396 4.320 -0.000 0.000 0.202 29 K C 1.895 178.493 176.600 -0.004 0.000 1.045 29 K CA 0.862 57.145 56.287 -0.008 0.000 0.971 29 K CB -0.051 32.441 32.500 -0.012 0.000 0.795 29 K HN 0.284 nan 8.250 nan 0.000 0.459 30 K N 1.194 121.592 120.400 -0.003 0.000 2.002 30 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 30 K C 2.351 178.954 176.600 0.004 0.000 1.048 30 K CA 1.998 58.287 56.287 0.003 0.000 0.930 30 K CB -0.255 32.249 32.500 0.006 0.000 0.714 30 K HN 0.146 nan 8.250 nan 0.000 0.438 31 S N 1.138 116.840 115.700 0.002 0.000 2.420 31 S HA -0.185 4.285 4.470 -0.000 0.000 0.237 31 S C 2.201 176.803 174.600 0.002 0.000 1.023 31 S CA 1.078 59.280 58.200 0.003 0.000 0.991 31 S CB -0.420 62.780 63.200 0.001 0.000 0.792 31 S HN 0.333 nan 8.310 nan 0.000 0.488 32 A N 2.550 125.371 122.820 0.001 0.000 1.851 32 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 32 A C 2.225 179.810 177.584 0.002 0.000 1.195 32 A CA 1.562 53.599 52.037 0.000 0.000 0.622 32 A CB -0.955 18.044 19.000 -0.001 0.000 0.831 32 A HN 0.547 nan 8.150 nan 0.000 0.444 33 I N -0.386 120.185 120.570 0.003 0.000 2.052 33 I HA -0.371 3.799 4.170 -0.000 0.000 0.235 33 I C 2.520 178.640 176.117 0.005 0.000 1.046 33 I CA 2.189 63.492 61.300 0.004 0.000 1.308 33 I CB -0.632 37.373 38.000 0.007 0.000 1.031 33 I HN 0.371 nan 8.210 nan 0.000 0.395 34 K N 0.222 120.625 120.400 0.006 0.000 2.066 34 K HA -0.277 4.043 4.320 -0.000 0.000 0.221 34 K C 1.996 178.598 176.600 0.004 0.000 1.056 34 K CA 2.691 58.981 56.287 0.006 0.000 0.950 34 K CB -0.739 31.765 32.500 0.007 0.000 0.726 34 K HN 0.414 nan 8.250 nan 0.000 0.456 35 T N 2.002 116.559 114.554 0.003 0.000 2.622 35 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 35 T C 1.910 176.611 174.700 0.002 0.000 1.047 35 T CA 1.339 63.440 62.100 0.003 0.000 1.159 35 T CB -0.305 68.564 68.868 0.002 0.000 0.863 35 T HN 0.135 nan 8.240 nan 0.000 0.422 36 L N 1.036 122.261 121.223 0.002 0.000 2.079 36 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 36 L C 2.868 179.739 176.870 0.002 0.000 1.081 36 L CA 1.236 56.077 54.840 0.002 0.000 0.752 36 L CB -0.769 41.291 42.059 0.002 0.000 0.896 36 L HN 0.315 nan 8.230 nan 0.000 0.433 37 S N -0.108 115.594 115.700 0.003 0.000 2.345 37 S HA -0.178 4.292 4.470 -0.000 0.000 0.220 37 S C 1.801 176.403 174.600 0.003 0.000 1.031 37 S CA 1.138 59.340 58.200 0.003 0.000 0.996 37 S CB -0.222 62.980 63.200 0.005 0.000 0.882 37 S HN 0.363 nan 8.310 nan 0.000 0.445 38 K N 0.770 121.172 120.400 0.003 0.000 2.442 38 K HA 0.012 4.332 4.320 -0.000 0.000 0.198 38 K C 1.981 178.583 176.600 0.002 0.000 1.044 38 K CA 0.553 56.841 56.287 0.003 0.000 0.948 38 K CB 0.034 32.536 32.500 0.003 0.000 0.762 38 K HN 0.046 nan 8.250 nan 0.000 0.472 39 K N 0.687 121.088 120.400 0.002 0.000 2.141 39 K HA 0.098 4.418 4.320 -0.000 0.000 0.202 39 K C 1.918 178.519 176.600 0.001 0.000 1.045 39 K CA 0.947 57.235 56.287 0.002 0.000 0.971 39 K CB -0.021 32.480 32.500 0.001 0.000 0.795 39 K HN 0.035 nan 8.250 nan 0.000 0.459 40 A N 0.993 123.814 122.820 0.002 0.000 1.972 40 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 40 A C 2.345 179.930 177.584 0.002 0.000 1.169 40 A CA 1.626 53.664 52.037 0.002 0.000 0.635 40 A CB -0.581 18.420 19.000 0.002 0.000 0.810 40 A HN 0.091 nan 8.150 nan 0.000 0.446 41 V N 0.030 119.945 119.914 0.002 0.000 2.261 41 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 41 V C 2.565 178.660 176.094 0.001 0.000 1.047 41 V CA 2.171 64.472 62.300 0.002 0.000 1.015 41 V CB -0.943 30.881 31.823 0.002 0.000 0.642 41 V HN 0.637 nan 8.190 nan 0.000 0.446 42 Q N -0.522 119.279 119.800 0.001 0.000 2.297 42 Q HA -0.158 4.182 4.340 -0.000 0.000 0.208 42 Q C 2.226 178.227 176.000 0.001 0.000 0.981 42 Q CA 1.263 57.067 55.803 0.001 0.000 0.876 42 Q CB -0.240 28.498 28.738 0.001 0.000 0.921 42 Q HN 0.586 nan 8.270 nan 0.000 0.446 43 L N -0.233 120.990 121.223 0.001 0.000 2.072 43 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 43 L C 2.472 179.343 176.870 0.001 0.000 1.079 43 L CA 0.884 55.725 54.840 0.001 0.000 0.752 43 L CB -0.562 41.498 42.059 0.001 0.000 0.906 43 L HN 0.166 nan 8.230 nan 0.000 0.436 44 A N -0.984 121.837 122.820 0.001 0.000 2.015 44 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 44 A C 2.258 179.843 177.584 0.001 0.000 1.163 44 A CA 1.114 53.152 52.037 0.001 0.000 0.646 44 A CB -0.331 18.669 19.000 0.001 0.000 0.806 44 A HN 0.383 nan 8.150 nan 0.000 0.448 45 Q N -0.132 119.669 119.800 0.001 0.000 2.002 45 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 45 Q C 1.874 177.874 176.000 0.001 0.000 0.988 45 Q CA 1.911 57.715 55.803 0.001 0.000 0.843 45 Q CB -0.315 28.423 28.738 0.001 0.000 0.908 45 Q HN 0.778 nan 8.270 nan 0.000 0.420 46 E N -1.018 119.182 120.200 0.001 0.000 2.265 46 E HA -0.074 4.276 4.350 -0.000 0.000 0.196 46 E C 0.521 177.122 176.600 0.001 0.000 0.996 46 E CA 0.592 56.992 56.400 0.001 0.000 0.832 46 E CB 0.045 29.745 29.700 0.001 0.000 0.756 46 E HN 0.575 nan 8.360 nan 0.000 0.491 47 G N 2.006 110.806 108.800 0.001 0.000 2.356 47 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.233 47 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.233 47 G C -0.076 174.824 174.900 0.001 0.000 1.105 47 G CA -0.318 44.782 45.100 0.001 0.000 0.861 47 G HN -0.048 nan 8.290 nan 0.000 0.493 48 K N 0.588 120.988 120.400 0.001 0.000 2.997 48 K HA 0.566 4.886 4.320 -0.000 0.000 0.249 48 K C 1.768 178.368 176.600 0.001 0.000 1.284 48 K CA 0.173 56.461 56.287 0.001 0.000 1.245 48 K CB 0.317 32.817 32.500 0.001 0.000 1.670 48 K HN 0.707 nan 8.250 nan 0.000 0.385 49 A N 0.587 123.408 122.820 0.001 0.000 2.214 49 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 49 A C 2.073 179.657 177.584 0.001 0.000 1.167 49 A CA 1.820 53.857 52.037 0.001 0.000 0.670 49 A CB -0.195 18.805 19.000 0.001 0.000 0.797 49 A HN 0.609 nan 8.150 nan 0.000 0.477 50 E N -0.417 119.783 120.200 0.001 0.000 2.052 50 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 50 E C 1.991 178.591 176.600 0.001 0.000 0.958 50 E CA 0.582 56.983 56.400 0.000 0.000 0.835 50 E CB -0.091 29.610 29.700 0.000 0.000 0.811 50 E HN 0.793 nan 8.360 nan 0.000 0.462 51 E N 0.607 120.807 120.200 0.000 0.000 2.268 51 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 51 E C 1.868 178.468 176.600 0.001 0.000 0.995 51 E CA 0.762 57.162 56.400 0.001 0.000 0.836 51 E CB -0.108 29.593 29.700 0.000 0.000 0.763 51 E HN 0.228 nan 8.360 nan 0.000 0.491 52 A N 2.219 125.039 122.820 0.001 0.000 1.883 52 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 52 A C 2.293 179.877 177.584 0.001 0.000 1.186 52 A CA 1.316 53.353 52.037 0.001 0.000 0.624 52 A CB -0.681 18.320 19.000 0.001 0.000 0.822 52 A HN 0.267 nan 8.150 nan 0.000 0.444 53 L N -1.219 120.004 121.223 0.001 0.000 2.240 53 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 53 L C 2.427 179.297 176.870 0.001 0.000 1.106 53 L CA 1.073 55.914 54.840 0.001 0.000 0.793 53 L CB -0.392 41.668 42.059 0.001 0.000 0.927 53 L HN 0.324 nan 8.230 nan 0.000 0.446 54 K N 0.416 120.817 120.400 0.001 0.000 2.097 54 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 54 K C 2.054 178.654 176.600 0.001 0.000 1.050 54 K CA 1.174 57.462 56.287 0.001 0.000 0.938 54 K CB 0.033 32.533 32.500 0.000 0.000 0.718 54 K HN 0.287 nan 8.250 nan 0.000 0.442 55 I N 0.670 121.240 120.570 0.001 0.000 2.400 55 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 55 I C 2.553 178.671 176.117 0.001 0.000 1.109 55 I CA 0.576 61.877 61.300 0.001 0.000 1.425 55 I CB -0.178 37.822 38.000 0.001 0.000 1.094 55 I HN 0.237 nan 8.210 nan 0.000 0.425 56 M N 1.229 120.830 119.600 0.001 0.000 2.089 56 M HA -0.301 4.179 4.480 -0.000 0.000 0.257 56 M C 2.465 178.767 176.300 0.002 0.000 1.071 56 M CA 2.042 57.343 55.300 0.002 0.000 1.096 56 M CB -0.238 32.363 32.600 0.002 0.000 1.330 56 M HN 0.086 nan 8.290 nan 0.000 0.403 57 R N 0.234 120.734 120.500 0.001 0.000 2.096 57 R HA -0.173 4.167 4.340 -0.000 0.000 0.240 57 R C 2.172 178.473 176.300 0.001 0.000 1.139 57 R CA 2.172 58.273 56.100 0.001 0.000 0.952 57 R CB -0.416 29.885 30.300 0.001 0.000 0.854 57 R HN 0.476 nan 8.270 nan 0.000 0.436 58 K N -0.010 120.391 120.400 0.001 0.000 2.209 58 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 58 K C 2.041 178.642 176.600 0.001 0.000 1.048 58 K CA 1.152 57.439 56.287 0.001 0.000 0.940 58 K CB -0.050 32.450 32.500 0.001 0.000 0.729 58 K HN 0.193 nan 8.250 nan 0.000 0.451 59 A N 1.608 124.429 122.820 0.002 0.000 1.826 59 A HA -0.209 4.111 4.320 -0.000 0.000 0.214 59 A C 2.038 179.624 177.584 0.003 0.000 1.212 59 A CA 1.428 53.466 52.037 0.003 0.000 0.605 59 A CB -0.661 18.341 19.000 0.003 0.000 0.861 59 A HN 0.360 nan 8.150 nan 0.000 0.447 60 E N -0.208 119.994 120.200 0.003 0.000 2.208 60 E HA -0.256 4.094 4.350 -0.000 0.000 0.202 60 E C 2.064 178.666 176.600 0.003 0.000 1.014 60 E CA 1.578 57.980 56.400 0.003 0.000 0.819 60 E CB -0.134 29.568 29.700 0.003 0.000 0.735 60 E HN 0.572 nan 8.360 nan 0.000 0.469 61 S N -0.468 115.233 115.700 0.002 0.000 2.345 61 S HA -0.056 4.414 4.470 -0.000 0.000 0.219 61 S C 1.973 176.573 174.600 0.001 0.000 1.031 61 S CA 0.757 58.958 58.200 0.001 0.000 0.984 61 S CB -0.211 62.989 63.200 0.000 0.000 0.874 61 S HN 0.352 nan 8.310 nan 0.000 0.451 62 L N 1.060 122.283 121.223 0.001 0.000 2.012 62 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 62 L C 2.381 179.252 176.870 0.001 0.000 1.073 62 L CA 1.379 56.219 54.840 0.000 0.000 0.748 62 L CB -0.646 41.414 42.059 0.001 0.000 0.891 62 L HN 0.386 nan 8.230 nan 0.000 0.431 63 I N -0.297 120.275 120.570 0.003 0.000 2.039 63 I HA -0.389 3.781 4.170 -0.000 0.000 0.233 63 I C 2.327 178.447 176.117 0.005 0.000 1.040 63 I CA 1.750 63.053 61.300 0.006 0.000 1.308 63 I CB -0.579 37.425 38.000 0.008 0.000 1.035 63 I HN 0.320 nan 8.210 nan 0.000 0.392 64 D N 0.732 121.135 120.400 0.005 0.000 2.280 64 D HA -0.212 4.428 4.640 -0.000 0.000 0.206 64 D C 2.055 178.356 176.300 0.001 0.000 0.988 64 D CA 1.283 55.285 54.000 0.004 0.000 0.886 64 D CB 0.043 40.845 40.800 0.004 0.000 0.914 64 D HN 0.340 nan 8.370 nan 0.000 0.473 65 K N -0.175 120.224 120.400 -0.001 0.000 2.217 65 K HA -0.016 4.304 4.320 -0.000 0.000 0.202 65 K C 1.957 178.553 176.600 -0.007 0.000 1.051 65 K CA 0.673 56.958 56.287 -0.004 0.000 0.952 65 K CB 0.141 32.638 32.500 -0.004 0.000 0.736 65 K HN 0.007 nan 8.250 nan 0.000 0.453 66 A N 0.815 123.631 122.820 -0.007 0.000 2.016 66 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 66 A C 2.149 179.723 177.584 -0.016 0.000 1.162 66 A CA 1.249 53.278 52.037 -0.013 0.000 0.662 66 A CB -0.191 18.803 19.000 -0.010 0.000 0.812 66 A HN 0.277 nan 8.150 nan 0.000 0.450 67 A N -0.178 122.638 122.820 -0.006 0.000 2.016 67 A HA 0.008 4.327 4.320 -0.000 0.000 0.217 67 A C 1.973 179.553 177.584 -0.007 0.000 1.162 67 A CA 1.867 53.903 52.037 -0.003 0.000 0.662 67 A CB -0.276 18.729 19.000 0.009 0.000 0.812 67 A HN 0.353 nan 8.150 nan 0.000 0.450 68 K N 0.300 120.696 120.400 -0.007 0.000 2.103 68 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 68 K C 1.313 177.905 176.600 -0.013 0.000 1.048 68 K CA 1.385 57.667 56.287 -0.007 0.000 0.930 68 K CB -0.667 31.829 32.500 -0.007 0.000 0.716 68 K HN 0.418 nan 8.250 nan 0.000 0.444 69 G N -1.779 107.009 108.800 -0.019 0.000 2.714 69 G HA2 0.147 4.107 3.960 -0.000 0.000 0.197 69 G HA3 0.147 4.107 3.960 -0.000 0.000 0.197 69 G C 0.328 175.204 174.900 -0.039 0.000 1.449 69 G CA 0.018 45.102 45.100 -0.026 0.000 1.065 69 G HN 0.166 nan 8.290 nan 0.000 0.575 70 S N -0.750 114.919 115.700 -0.052 0.000 2.524 70 S HA 0.069 4.539 4.470 -0.000 0.000 0.215 70 S C 2.276 176.798 174.600 -0.130 0.000 0.986 70 S CA 0.640 58.792 58.200 -0.080 0.000 0.911 70 S CB 0.247 63.407 63.200 -0.066 0.000 0.805 70 S HN 0.551 nan 8.310 nan 0.000 0.501 71 T N 2.388 116.881 114.554 -0.102 0.000 2.643 71 T HA 0.030 4.380 4.350 -0.000 0.000 0.264 71 T C 0.659 175.262 174.700 -0.161 0.000 1.045 71 T CA 0.856 62.890 62.100 -0.111 0.000 1.155 71 T CB -0.187 68.645 68.868 -0.059 0.000 0.863 71 T HN 0.250 nan 8.240 nan 0.000 0.420 72 L N 2.312 123.474 121.223 -0.102 0.000 2.272 72 L HA 0.287 4.627 4.340 -0.000 0.000 0.284 72 L C 1.339 178.193 176.870 -0.027 0.000 1.045 72 L CA -0.529 54.282 54.840 -0.047 0.000 0.842 72 L CB 0.640 42.709 42.059 0.016 0.000 1.224 72 L HN 0.392 nan 8.230 nan 0.000 0.430 73 H N 2.744 121.814 119.070 0.000 0.000 2.330 73 H HA -0.350 4.206 4.556 0.000 0.000 0.278 73 H C 1.535 176.863 175.328 0.000 0.000 1.141 73 H CA 2.474 58.522 56.048 0.001 0.000 1.145 73 H CB 0.125 29.887 29.762 0.001 0.000 1.363 73 H HN 0.579 nan 8.280 nan 0.000 0.468 74 K N -2.455 118.021 120.400 0.128 0.000 2.368 74 K HA -0.015 4.305 4.320 -0.000 0.000 0.217 74 K C 0.974 177.606 176.600 0.052 0.000 2.774 74 K CA 0.770 57.096 56.287 0.065 0.000 1.374 74 K CB -0.854 31.680 32.500 0.056 0.000 3.019 74 K HN 0.106 nan 8.250 nan 0.000 0.325 75 N N 1.382 120.112 118.700 0.050 0.000 2.409 75 N HA -0.006 4.734 4.740 -0.000 0.000 0.179 75 N C 1.519 177.049 175.510 0.032 0.000 1.032 75 N CA 1.004 54.071 53.050 0.029 0.000 0.898 75 N CB 0.098 38.594 38.487 0.015 0.000 0.971 75 N HN 0.396 nan 8.380 nan 0.000 0.441 76 A N 2.080 124.935 122.820 0.059 0.000 1.869 76 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 76 A C 2.508 180.124 177.584 0.053 0.000 1.203 76 A CA 2.225 54.303 52.037 0.070 0.000 0.638 76 A CB -1.053 18.058 19.000 0.185 0.000 0.831 76 A HN 0.324 nan 8.150 nan 0.000 0.450 77 A N -0.363 122.489 122.820 0.053 0.000 1.903 77 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 77 A C 2.570 180.168 177.584 0.023 0.000 1.191 77 A CA 2.893 54.950 52.037 0.033 0.000 0.638 77 A CB -1.283 17.733 19.000 0.026 0.000 0.823 77 A HN 1.341 nan 8.150 nan 0.000 0.451 78 A N -0.402 122.431 122.820 0.021 0.000 1.873 78 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 78 A C 2.238 179.828 177.584 0.011 0.000 1.193 78 A CA 1.891 53.936 52.037 0.013 0.000 0.629 78 A CB -0.616 18.391 19.000 0.011 0.000 0.826 78 A HN 0.586 nan 8.150 nan 0.000 0.447 79 R N -1.115 119.391 120.500 0.010 0.000 2.122 79 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 79 R C 2.478 178.782 176.300 0.008 0.000 1.129 79 R CA 1.708 57.812 56.100 0.006 0.000 0.925 79 R CB -0.460 29.842 30.300 0.003 0.000 0.850 79 R HN 0.417 nan 8.270 nan 0.000 0.431 80 R N 1.234 121.742 120.500 0.013 0.000 2.159 80 R HA -0.222 4.118 4.340 -0.000 0.000 0.249 80 R C 2.090 178.396 176.300 0.009 0.000 1.136 80 R CA 1.851 57.959 56.100 0.013 0.000 0.951 80 R CB -0.711 29.600 30.300 0.018 0.000 0.876 80 R HN 0.401 nan 8.270 nan 0.000 0.440 81 K N 0.176 120.582 120.400 0.009 0.000 2.002 81 K HA -0.047 4.273 4.320 -0.000 0.000 0.209 81 K C 2.401 179.004 176.600 0.005 0.000 1.048 81 K CA 1.707 57.998 56.287 0.007 0.000 0.930 81 K CB -0.218 32.286 32.500 0.007 0.000 0.714 81 K HN 0.048 nan 8.250 nan 0.000 0.438 82 S N 0.820 116.523 115.700 0.005 0.000 2.383 82 S HA -0.114 4.356 4.470 -0.000 0.000 0.229 82 S C 1.837 176.439 174.600 0.003 0.000 1.030 82 S CA 1.200 59.402 58.200 0.003 0.000 1.002 82 S CB -0.141 63.061 63.200 0.002 0.000 0.829 82 S HN 0.256 nan 8.310 nan 0.000 0.467 83 R N 0.134 120.636 120.500 0.003 0.000 2.189 83 R HA 0.109 4.449 4.340 -0.000 0.000 0.218 83 R C 2.184 178.486 176.300 0.003 0.000 1.074 83 R CA 0.602 56.703 56.100 0.003 0.000 0.991 83 R CB -0.191 30.110 30.300 0.003 0.000 0.883 83 R HN 0.361 nan 8.270 nan 0.000 0.457 84 L N -0.076 121.149 121.223 0.004 0.000 2.130 84 L HA 0.008 4.348 4.340 -0.000 0.000 0.200 84 L C 2.139 179.011 176.870 0.003 0.000 1.075 84 L CA 0.903 55.745 54.840 0.003 0.000 0.768 84 L CB 0.005 42.066 42.059 0.004 0.000 0.933 84 L HN 0.067 nan 8.230 nan 0.000 0.451 85 M N -0.664 118.937 119.600 0.003 0.000 2.080 85 M HA -0.241 4.239 4.480 -0.000 0.000 0.260 85 M C 2.404 178.705 176.300 0.002 0.000 1.068 85 M CA 1.875 57.177 55.300 0.002 0.000 1.109 85 M CB -0.475 32.126 32.600 0.002 0.000 1.342 85 M HN 0.145 nan 8.290 nan 0.000 0.405 86 R N 0.249 120.750 120.500 0.002 0.000 2.081 86 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 86 R C 2.159 178.460 176.300 0.001 0.000 1.131 86 R CA 1.296 57.396 56.100 0.001 0.000 0.960 86 R CB -0.233 30.067 30.300 0.001 0.000 0.856 86 R HN 0.373 nan 8.270 nan 0.000 0.436 87 K N 0.035 120.436 120.400 0.001 0.000 2.211 87 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 87 K C 1.940 178.541 176.600 0.001 0.000 1.050 87 K CA 0.938 57.226 56.287 0.001 0.000 0.945 87 K CB 0.116 32.617 32.500 0.002 0.000 0.732 87 K HN 0.015 nan 8.250 nan 0.000 0.451 88 V N 0.815 120.730 119.914 0.001 0.000 2.251 88 V HA -0.199 3.921 4.120 -0.000 0.000 0.237 88 V C 2.278 178.373 176.094 0.001 0.000 1.040 88 V CA 1.403 63.704 62.300 0.001 0.000 1.005 88 V CB -0.487 31.337 31.823 0.001 0.000 0.645 88 V HN 0.301 nan 8.190 nan 0.000 0.458 89 R N -0.127 120.374 120.500 0.001 0.000 2.189 89 R HA -0.337 4.003 4.340 -0.000 0.000 0.252 89 R C 2.353 178.654 176.300 0.001 0.000 1.134 89 R CA 2.754 58.854 56.100 0.001 0.000 0.954 89 R CB -0.465 29.836 30.300 0.001 0.000 0.890 89 R HN 0.628 nan 8.270 nan 0.000 0.443 90 Q N -0.061 119.740 119.800 0.001 0.000 2.112 90 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 90 Q C 2.338 178.338 176.000 0.001 0.000 0.987 90 Q CA 1.905 57.709 55.803 0.001 0.000 0.858 90 Q CB -0.158 28.580 28.738 0.001 0.000 0.905 90 Q HN 0.487 nan 8.270 nan 0.000 0.420 91 L N 0.299 121.523 121.223 0.001 0.000 2.027 91 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 91 L C 1.919 178.789 176.870 0.001 0.000 1.074 91 L CA 0.785 55.626 54.840 0.001 0.000 0.745 91 L CB -0.388 41.672 42.059 0.001 0.000 0.898 91 L HN 0.269 nan 8.230 nan 0.000 0.433 92 L N 0.205 121.428 121.223 0.001 0.000 2.885 92 L HA -0.098 4.242 4.340 -0.000 0.000 0.258 92 L C 1.917 178.787 176.870 0.001 0.000 1.146 92 L CA 0.113 54.953 54.840 0.001 0.000 0.922 92 L CB -0.456 41.603 42.059 0.001 0.000 1.138 92 L HN 0.295 nan 8.230 nan 0.000 0.431 93 E N 0.359 120.560 120.200 0.000 0.000 2.340 93 E HA 0.033 4.383 4.350 -0.000 0.000 0.194 93 E C 2.153 178.753 176.600 0.000 0.000 0.996 93 E CA 0.736 57.136 56.400 0.000 0.000 0.869 93 E CB 0.412 30.112 29.700 0.000 0.000 0.835 93 E HN 0.454 nan 8.360 nan 0.000 0.493 94 A N 0.845 123.665 122.820 0.000 0.000 2.067 94 A HA 0.136 4.456 4.320 -0.000 0.000 0.219 94 A C 1.268 178.852 177.584 0.000 0.000 1.158 94 A CA 1.313 53.350 52.037 0.000 0.000 0.661 94 A CB 0.114 19.114 19.000 0.000 0.000 0.801 94 A HN 0.098 nan 8.150 nan 0.000 0.452 95 A N -0.532 122.289 122.820 0.000 0.000 3.005 95 A HA 0.558 4.878 4.320 -0.000 0.000 0.308 95 A C 0.566 178.150 177.584 0.000 0.000 1.173 95 A CA 0.035 52.072 52.037 0.000 0.000 0.796 95 A CB -0.371 18.629 19.000 0.000 0.000 1.325 95 A HN 0.977 nan 8.150 nan 0.000 0.467 96 G N 0.791 109.592 108.800 0.000 0.000 2.785 96 G HA2 0.549 4.509 3.960 -0.000 0.000 0.256 96 G HA3 0.549 4.509 3.960 -0.000 0.000 0.256 96 G C 0.773 175.673 174.900 0.000 0.000 1.248 96 G CA 0.541 45.641 45.100 0.000 0.000 0.914 96 G HN 2.551 nan 8.290 nan 0.000 0.580 97 A N -0.732 122.088 122.820 0.000 0.000 1.740 97 A HA 0.005 4.325 4.320 -0.000 0.000 0.325 97 A C -1.974 175.611 177.584 0.000 0.000 1.042 97 A CA 0.211 52.248 52.037 0.000 0.000 0.567 97 A CB -1.475 17.525 19.000 0.000 0.000 1.864 97 A HN 0.921 nan 8.150 nan 0.000 0.275 98 P HA 0.445 nan 4.420 nan 0.000 0.287 98 P C 1.101 178.402 177.300 0.000 0.000 1.294 98 P CA -0.483 62.618 63.100 0.001 0.000 0.776 98 P CB 0.932 32.633 31.700 0.001 0.000 0.889 99 L N 3.260 124.483 121.223 0.000 0.000 1.976 99 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 99 L C 2.442 179.312 176.870 0.000 0.000 1.071 99 L CA 1.480 56.320 54.840 0.000 0.000 0.746 99 L CB -0.586 41.473 42.059 0.000 0.000 0.890 99 L HN 0.307 nan 8.230 nan 0.000 0.432 100 I N -0.501 120.070 120.570 0.000 0.000 2.130 100 I HA -0.084 4.086 4.170 -0.000 0.000 0.234 100 I C 1.488 177.606 176.117 0.001 0.000 1.067 100 I CA 1.224 62.524 61.300 0.000 0.000 1.339 100 I CB -0.705 37.296 38.000 0.001 0.000 1.073 100 I HN 0.485 nan 8.210 nan 0.000 0.405 101 G N 0.360 109.161 108.800 0.001 0.000 2.167 101 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.194 101 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.194 101 G C 0.612 175.512 174.900 0.001 0.000 1.027 101 G CA 0.086 45.186 45.100 0.001 0.000 0.717 101 G HN 0.582 nan 8.290 nan 0.000 0.501 102 G N 0.649 109.450 108.800 0.001 0.000 2.733 102 G HA2 0.316 4.276 3.960 -0.000 0.000 0.213 102 G HA3 0.316 4.276 3.960 -0.000 0.000 0.213 102 G C 1.596 176.496 174.900 0.001 0.000 1.351 102 G CA 0.898 45.999 45.100 0.001 0.000 0.853 102 G HN 1.492 nan 8.290 nan 0.000 0.590 103 G N -0.160 108.641 108.800 0.001 0.000 3.352 103 G HA2 0.405 4.365 3.960 -0.000 0.000 0.236 103 G HA3 0.405 4.365 3.960 -0.000 0.000 0.236 103 G C -0.190 174.711 174.900 0.001 0.000 1.324 103 G CA -0.150 44.950 45.100 0.001 0.000 1.404 103 G HN 0.275 nan 8.290 nan 0.000 0.542 104 L N 0.125 121.348 121.223 0.001 0.000 2.482 104 L HA 0.307 4.647 4.340 -0.000 0.000 0.269 104 L C -0.335 176.535 176.870 0.001 0.000 0.967 104 L CA -0.564 54.277 54.840 0.001 0.000 0.851 104 L CB 2.262 44.322 42.059 0.001 0.000 1.242 104 L HN -0.062 nan 8.230 nan 0.000 0.404 105 S N 1.704 117.404 115.700 0.001 0.000 2.562 105 S HA 0.876 5.346 4.470 -0.000 0.000 0.275 105 S C -0.036 174.565 174.600 0.001 0.000 1.281 105 S CA -0.134 58.067 58.200 0.001 0.000 1.045 105 S CB 1.609 64.810 63.200 0.001 0.000 0.962 105 S HN 0.733 nan 8.310 nan 0.000 0.503 106 A N 0.000 122.820 122.820 0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486