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 3oge_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG 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 0.000 176.300 176.300 0.000 0.000 0.893 8 R CA 0.000 56.100 56.100 0.000 0.000 0.921 8 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 9 N N 3.226 121.927 118.700 0.002 0.000 2.178 9 N HA -0.018 4.723 4.740 0.000 0.000 0.220 9 N C -0.360 175.152 175.510 0.003 0.000 1.292 9 N CA 0.615 53.667 53.050 0.003 0.000 0.871 9 N CB 0.897 39.388 38.487 0.007 0.000 1.085 9 N HN 0.179 nan 8.380 nan 0.000 0.438 10 L N 0.202 121.428 121.223 0.004 0.000 2.363 10 L HA 0.080 4.420 4.340 0.000 0.000 0.266 10 L C -0.050 176.824 176.870 0.007 0.000 1.494 10 L CA -0.038 54.805 54.840 0.004 0.000 0.704 10 L CB -0.208 41.852 42.059 0.001 0.000 0.916 10 L HN 0.625 nan 8.230 nan 0.000 0.527 11 S N 0.499 116.205 115.700 0.011 0.000 3.138 11 S HA -0.299 4.171 4.470 0.000 0.000 0.352 11 S C 1.655 176.265 174.600 0.017 0.000 0.665 11 S CA 1.137 59.346 58.200 0.015 0.000 1.267 11 S CB -0.666 62.541 63.200 0.012 0.000 0.742 11 S HN 0.733 nan 8.310 nan 0.000 0.361 12 A N -0.284 122.546 122.820 0.016 0.000 2.195 12 A HA 0.332 4.652 4.320 0.000 0.000 0.210 12 A C 1.677 179.284 177.584 0.038 0.000 1.165 12 A CA 0.177 52.227 52.037 0.020 0.000 0.806 12 A CB -0.131 18.874 19.000 0.009 0.000 0.847 12 A HN 0.439 nan 8.150 nan 0.000 0.482 13 L N 0.457 121.706 121.223 0.044 0.000 2.127 13 L HA -0.195 4.145 4.340 0.000 0.000 0.211 13 L C 2.277 179.201 176.870 0.091 0.000 1.089 13 L CA 2.194 57.083 54.840 0.082 0.000 0.757 13 L CB -0.773 41.326 42.059 0.067 0.000 0.899 13 L HN 0.533 nan 8.230 nan 0.000 0.434 14 K N -0.421 120.011 120.400 0.053 0.000 2.152 14 K HA -0.195 4.125 4.320 0.000 0.000 0.206 14 K C 2.337 178.965 176.600 0.046 0.000 1.048 14 K CA 1.138 57.448 56.287 0.039 0.000 0.933 14 K CB -0.043 32.471 32.500 0.024 0.000 0.721 14 K HN 0.042 nan 8.250 nan 0.000 0.447 15 R N 0.025 120.560 120.500 0.059 0.000 2.115 15 R HA -0.104 4.236 4.340 0.000 0.000 0.230 15 R C 2.228 178.591 176.300 0.104 0.000 1.111 15 R CA 1.581 57.718 56.100 0.062 0.000 0.976 15 R CB -0.770 29.560 30.300 0.050 0.000 0.870 15 R HN 0.590 nan 8.270 nan 0.000 0.445 16 H N 0.385 119.457 119.070 0.003 0.000 2.276 16 H HA -0.040 4.516 4.556 0.000 0.000 0.301 16 H C 1.998 177.327 175.328 0.002 0.000 1.073 16 H CA 1.450 57.500 56.048 0.002 0.000 1.311 16 H CB 0.263 30.026 29.762 0.002 0.000 1.379 16 H HN 0.034 nan 8.280 nan 0.000 0.494 17 R N 0.234 120.708 120.500 -0.045 0.000 2.159 17 R HA -0.249 4.091 4.340 0.000 0.000 0.249 17 R C 2.689 178.942 176.300 -0.078 0.000 1.136 17 R CA 2.458 58.497 56.100 -0.101 0.000 0.951 17 R CB -0.216 30.064 30.300 -0.033 0.000 0.876 17 R HN 0.602 nan 8.270 nan 0.000 0.440 18 Q N -0.549 119.235 119.800 -0.027 0.000 2.020 18 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 18 Q C 2.225 178.213 176.000 -0.021 0.000 0.982 18 Q CA 1.739 57.533 55.803 -0.015 0.000 0.838 18 Q CB -0.290 28.451 28.738 0.006 0.000 0.899 18 Q HN 0.289 nan 8.270 nan 0.000 0.423 19 S N 0.765 116.460 115.700 -0.007 0.000 2.393 19 S HA -0.223 4.247 4.470 0.000 0.000 0.234 19 S C 1.917 176.496 174.600 -0.034 0.000 1.064 19 S CA 1.420 59.622 58.200 0.003 0.000 1.088 19 S CB -0.352 62.886 63.200 0.063 0.000 0.939 19 S HN 0.328 nan 8.310 nan 0.000 0.448 20 L N 0.758 121.923 121.223 -0.098 0.000 2.005 20 L HA -0.092 4.248 4.340 0.000 0.000 0.207 20 L C 2.831 179.666 176.870 -0.059 0.000 1.072 20 L CA 1.656 56.436 54.840 -0.100 0.000 0.744 20 L CB -0.727 41.231 42.059 -0.168 0.000 0.895 20 L HN 0.297 nan 8.230 nan 0.000 0.433 21 K N 0.319 120.686 120.400 -0.054 0.000 2.034 21 K HA -0.238 4.082 4.320 0.000 0.000 0.214 21 K C 2.251 178.837 176.600 -0.023 0.000 1.051 21 K CA 1.801 58.068 56.287 -0.033 0.000 0.931 21 K CB -0.286 32.198 32.500 -0.027 0.000 0.715 21 K HN 0.347 nan 8.250 nan 0.000 0.446 22 R N 0.457 120.946 120.500 -0.018 0.000 2.070 22 R HA -0.133 4.207 4.340 0.000 0.000 0.232 22 R C 2.560 178.855 176.300 -0.008 0.000 1.138 22 R CA 1.444 57.539 56.100 -0.008 0.000 0.936 22 R CB -0.514 29.785 30.300 -0.000 0.000 0.839 22 R HN 0.240 nan 8.270 nan 0.000 0.429 23 R N 1.326 121.821 120.500 -0.009 0.000 2.113 23 R HA -0.181 4.159 4.340 0.000 0.000 0.244 23 R C 2.345 178.639 176.300 -0.009 0.000 1.142 23 R CA 1.578 57.675 56.100 -0.006 0.000 0.953 23 R CB -0.504 29.792 30.300 -0.006 0.000 0.860 23 R HN 0.231 nan 8.270 nan 0.000 0.438 24 L N 1.333 122.547 121.223 -0.015 0.000 1.963 24 L HA -0.280 4.060 4.340 0.000 0.000 0.220 24 L C 2.404 179.267 176.870 -0.012 0.000 1.076 24 L CA 2.168 56.999 54.840 -0.014 0.000 0.772 24 L CB -1.020 41.028 42.059 -0.018 0.000 0.892 24 L HN 0.379 nan 8.230 nan 0.000 0.435 25 R N 0.178 120.671 120.500 -0.012 0.000 2.122 25 R HA -0.240 4.100 4.340 0.000 0.000 0.236 25 R C 2.067 178.360 176.300 -0.011 0.000 1.129 25 R CA 2.541 58.635 56.100 -0.011 0.000 0.925 25 R CB -0.458 29.836 30.300 -0.010 0.000 0.850 25 R HN 0.771 nan 8.270 nan 0.000 0.431 26 N N -0.021 118.673 118.700 -0.010 0.000 2.309 26 N HA -0.170 4.570 4.740 0.000 0.000 0.182 26 N C 1.656 177.160 175.510 -0.010 0.000 1.018 26 N CA 0.472 53.515 53.050 -0.011 0.000 0.876 26 N CB -0.170 38.312 38.487 -0.009 0.000 0.972 26 N HN 0.035 nan 8.380 nan 0.000 0.434 27 K N 1.896 122.292 120.400 -0.007 0.000 2.001 27 K HA -0.091 4.229 4.320 0.000 0.000 0.214 27 K C 2.159 178.754 176.600 -0.008 0.000 1.050 27 K CA 1.844 58.127 56.287 -0.006 0.000 0.934 27 K CB -0.838 31.659 32.500 -0.006 0.000 0.718 27 K HN 0.264 nan 8.250 nan 0.000 0.443 28 A N 2.094 124.908 122.820 -0.009 0.000 1.865 28 A HA -0.235 4.085 4.320 0.000 0.000 0.217 28 A C 2.063 179.640 177.584 -0.010 0.000 1.191 28 A CA 2.767 54.799 52.037 -0.009 0.000 0.623 28 A CB -0.607 18.387 19.000 -0.010 0.000 0.826 28 A HN 0.580 nan 8.150 nan 0.000 0.444 29 K N -0.494 119.899 120.400 -0.013 0.000 2.211 29 K HA -0.139 4.181 4.320 0.000 0.000 0.203 29 K C 1.893 178.483 176.600 -0.016 0.000 1.050 29 K CA 1.558 57.835 56.287 -0.015 0.000 0.945 29 K CB -0.183 32.305 32.500 -0.020 0.000 0.732 29 K HN 0.286 nan 8.250 nan 0.000 0.451 30 K N 2.128 122.519 120.400 -0.015 0.000 1.985 30 K HA -0.147 4.173 4.320 0.000 0.000 0.210 30 K C 2.285 178.879 176.600 -0.010 0.000 1.047 30 K CA 2.251 58.530 56.287 -0.013 0.000 0.932 30 K CB -0.386 32.108 32.500 -0.010 0.000 0.716 30 K HN 0.324 nan 8.250 nan 0.000 0.439 31 S N 0.059 115.754 115.700 -0.008 0.000 2.399 31 S HA -0.112 4.359 4.470 0.000 0.000 0.231 31 S C 2.190 176.786 174.600 -0.007 0.000 1.022 31 S CA 0.964 59.160 58.200 -0.007 0.000 0.983 31 S CB -0.628 62.568 63.200 -0.005 0.000 0.803 31 S HN 0.383 nan 8.310 nan 0.000 0.480 32 A N 2.648 125.463 122.820 -0.008 0.000 1.908 32 A HA 0.000 4.320 4.320 0.000 0.000 0.218 32 A C 2.181 179.760 177.584 -0.009 0.000 1.181 32 A CA 1.584 53.616 52.037 -0.008 0.000 0.627 32 A CB -0.768 18.226 19.000 -0.010 0.000 0.818 32 A HN 0.501 nan 8.150 nan 0.000 0.445 33 I N 0.246 120.810 120.570 -0.010 0.000 2.151 33 I HA -0.282 3.888 4.170 0.000 0.000 0.243 33 I C 2.213 178.325 176.117 -0.008 0.000 1.080 33 I CA 1.854 63.148 61.300 -0.010 0.000 1.339 33 I CB -1.506 36.487 38.000 -0.012 0.000 1.039 33 I HN 0.383 nan 8.210 nan 0.000 0.409 34 K N 0.663 121.059 120.400 -0.007 0.000 1.985 34 K HA -0.159 4.162 4.320 0.000 0.000 0.210 34 K C 2.138 178.736 176.600 -0.004 0.000 1.047 34 K CA 2.347 58.631 56.287 -0.005 0.000 0.932 34 K CB -0.658 31.840 32.500 -0.004 0.000 0.716 34 K HN 0.497 nan 8.250 nan 0.000 0.439 35 T N 1.523 116.074 114.554 -0.005 0.000 2.635 35 T HA -0.186 4.164 4.350 0.000 0.000 0.267 35 T C 1.917 176.615 174.700 -0.004 0.000 1.040 35 T CA 1.067 63.164 62.100 -0.004 0.000 1.156 35 T CB -0.471 68.394 68.868 -0.004 0.000 0.863 35 T HN -0.053 nan 8.240 nan 0.000 0.430 36 L N 1.462 122.682 121.223 -0.005 0.000 1.970 36 L HA -0.082 4.258 4.340 0.000 0.000 0.212 36 L C 3.067 179.934 176.870 -0.004 0.000 1.071 36 L CA 1.937 56.774 54.840 -0.005 0.000 0.751 36 L CB -1.769 40.286 42.059 -0.006 0.000 0.889 36 L HN 0.369 nan 8.230 nan 0.000 0.432 37 S N -0.307 115.391 115.700 -0.005 0.000 2.381 37 S HA -0.286 4.184 4.470 0.000 0.000 0.230 37 S C 1.938 176.537 174.600 -0.003 0.000 1.052 37 S CA 1.713 59.911 58.200 -0.004 0.000 1.068 37 S CB -0.192 63.005 63.200 -0.004 0.000 0.918 37 S HN 0.371 nan 8.310 nan 0.000 0.448 38 K N 0.797 121.196 120.400 -0.003 0.000 1.985 38 K HA -0.075 4.245 4.320 0.000 0.000 0.210 38 K C 2.316 178.915 176.600 -0.002 0.000 1.047 38 K CA 1.185 57.471 56.287 -0.002 0.000 0.932 38 K CB -0.243 32.256 32.500 -0.002 0.000 0.716 38 K HN 0.173 nan 8.250 nan 0.000 0.439 39 K N 0.464 120.862 120.400 -0.003 0.000 2.144 39 K HA -0.263 4.057 4.320 0.000 0.000 0.209 39 K C 1.956 178.554 176.600 -0.002 0.000 1.047 39 K CA 1.508 57.794 56.287 -0.002 0.000 0.927 39 K CB -0.134 32.364 32.500 -0.003 0.000 0.716 39 K HN 0.210 nan 8.250 nan 0.000 0.454 40 A N 1.254 124.072 122.820 -0.002 0.000 1.824 40 A HA -0.179 4.141 4.320 0.000 0.000 0.215 40 A C 2.046 179.629 177.584 -0.002 0.000 1.209 40 A CA 1.896 53.932 52.037 -0.002 0.000 0.614 40 A CB -0.818 18.181 19.000 -0.002 0.000 0.852 40 A HN 0.293 nan 8.150 nan 0.000 0.447 41 I N -0.387 120.182 120.570 -0.002 0.000 2.185 41 I HA -0.361 3.809 4.170 0.000 0.000 0.246 41 I C 2.668 178.784 176.117 -0.001 0.000 1.088 41 I CA 2.077 63.376 61.300 -0.001 0.000 1.347 41 I CB -0.644 37.355 38.000 -0.001 0.000 1.041 41 I HN 0.464 nan 8.210 nan 0.000 0.415 42 Q N 1.445 121.244 119.800 -0.001 0.000 2.112 42 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 42 Q C 2.105 178.105 176.000 -0.001 0.000 0.987 42 Q CA 1.978 57.780 55.803 -0.001 0.000 0.858 42 Q CB -0.494 28.244 28.738 -0.001 0.000 0.905 42 Q HN 0.579 nan 8.270 nan 0.000 0.420 43 L N -0.581 120.641 121.223 -0.001 0.000 2.093 43 L HA -0.100 4.240 4.340 0.000 0.000 0.208 43 L C 2.370 179.239 176.870 -0.001 0.000 1.085 43 L CA 0.832 55.672 54.840 -0.001 0.000 0.755 43 L CB -0.752 41.306 42.059 -0.001 0.000 0.904 43 L HN 0.338 nan 8.230 nan 0.000 0.435 44 A N -0.420 122.400 122.820 -0.001 0.000 1.865 44 A HA -0.291 4.029 4.320 0.000 0.000 0.217 44 A C 2.267 179.850 177.584 -0.001 0.000 1.191 44 A CA 1.900 53.937 52.037 -0.001 0.000 0.623 44 A CB -0.710 18.290 19.000 -0.001 0.000 0.826 44 A HN 0.447 nan 8.150 nan 0.000 0.444 45 Q N -0.191 119.609 119.800 -0.001 0.000 2.170 45 Q HA -0.205 4.135 4.340 0.000 0.000 0.203 45 Q C 1.742 177.741 176.000 -0.001 0.000 0.976 45 Q CA 1.841 57.643 55.803 -0.001 0.000 0.858 45 Q CB -0.200 28.538 28.738 -0.000 0.000 0.907 45 Q HN 0.809 nan 8.270 nan 0.000 0.433 46 E N -0.950 119.250 120.200 -0.001 0.000 2.515 46 E HA -0.068 4.282 4.350 0.000 0.000 0.201 46 E C 0.675 177.275 176.600 -0.001 0.000 1.071 46 E CA 0.553 56.953 56.400 -0.001 0.000 0.880 46 E CB -0.246 29.453 29.700 -0.001 0.000 0.828 46 E HN 0.628 nan 8.360 nan 0.000 0.540 47 G N 1.198 109.998 108.800 -0.001 0.000 2.162 47 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 47 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 47 G C 0.302 175.202 174.900 -0.001 0.000 0.976 47 G CA 0.615 45.715 45.100 -0.001 0.000 0.655 47 G HN 0.150 nan 8.290 nan 0.000 0.533 48 K N -0.246 120.154 120.400 -0.001 0.000 2.462 48 K HA 0.765 5.085 4.320 0.000 0.000 0.257 48 K C 1.224 177.824 176.600 -0.001 0.000 1.062 48 K CA 0.354 56.641 56.287 -0.001 0.000 0.923 48 K CB 0.363 32.863 32.500 -0.001 0.000 1.210 48 K HN 0.733 nan 8.250 nan 0.000 0.502 49 A N 0.079 122.899 122.820 -0.001 0.000 1.826 49 A HA -0.014 4.306 4.320 0.000 0.000 0.178 49 A C 1.840 179.423 177.584 -0.001 0.000 1.903 49 A CA 0.520 52.556 52.037 -0.001 0.000 1.555 49 A CB -0.566 18.433 19.000 -0.001 0.000 1.241 49 A HN 0.719 nan 8.150 nan 0.000 0.769 50 E N 1.028 121.228 120.200 -0.001 0.000 2.097 50 E HA -0.267 4.083 4.350 0.000 0.000 0.196 50 E C 1.431 178.030 176.600 -0.001 0.000 1.000 50 E CA 1.701 58.100 56.400 -0.001 0.000 0.804 50 E CB -0.571 29.129 29.700 -0.001 0.000 0.740 50 E HN 0.728 nan 8.360 nan 0.000 0.454 51 E N 1.462 121.661 120.200 -0.001 0.000 2.023 51 E HA -0.220 4.130 4.350 0.000 0.000 0.196 51 E C 2.372 178.971 176.600 -0.002 0.000 1.003 51 E CA 1.128 57.527 56.400 -0.001 0.000 0.809 51 E CB -0.371 29.328 29.700 -0.001 0.000 0.755 51 E HN 0.424 nan 8.360 nan 0.000 0.449 52 A N 1.362 124.181 122.820 -0.001 0.000 1.940 52 A HA -0.231 4.089 4.320 0.000 0.000 0.221 52 A C 2.258 179.841 177.584 -0.002 0.000 1.190 52 A CA 1.676 53.712 52.037 -0.001 0.000 0.647 52 A CB -0.758 18.241 19.000 -0.001 0.000 0.821 52 A HN 0.155 nan 8.150 nan 0.000 0.457 53 L N -1.495 119.727 121.223 -0.001 0.000 2.102 53 L HA -0.045 4.295 4.340 0.000 0.000 0.202 53 L C 2.450 179.319 176.870 -0.002 0.000 1.076 53 L CA 1.360 56.199 54.840 -0.002 0.000 0.761 53 L CB -0.527 41.532 42.059 -0.001 0.000 0.921 53 L HN 0.368 nan 8.230 nan 0.000 0.444 54 K N 0.694 121.093 120.400 -0.002 0.000 2.071 54 K HA -0.271 4.049 4.320 0.000 0.000 0.217 54 K C 2.096 178.694 176.600 -0.003 0.000 1.054 54 K CA 1.904 58.190 56.287 -0.002 0.000 0.937 54 K CB -0.065 32.434 32.500 -0.002 0.000 0.719 54 K HN 0.120 nan 8.250 nan 0.000 0.454 55 I N 1.073 121.642 120.570 -0.003 0.000 2.090 55 I HA -0.328 3.842 4.170 0.000 0.000 0.236 55 I C 2.577 178.692 176.117 -0.003 0.000 1.064 55 I CA 1.379 62.677 61.300 -0.003 0.000 1.324 55 I CB -1.278 36.720 38.000 -0.003 0.000 1.044 55 I HN 0.430 nan 8.210 nan 0.000 0.399 56 M N 0.037 119.635 119.600 -0.003 0.000 2.240 56 M HA -0.367 4.113 4.480 0.000 0.000 0.250 56 M C 2.500 178.798 176.300 -0.003 0.000 1.075 56 M CA 2.220 57.519 55.300 -0.003 0.000 1.072 56 M CB -0.622 31.977 32.600 -0.002 0.000 1.305 56 M HN 0.201 nan 8.290 nan 0.000 0.414 57 R N 0.065 120.563 120.500 -0.003 0.000 2.088 57 R HA -0.223 4.117 4.340 0.000 0.000 0.232 57 R C 2.069 178.367 176.300 -0.004 0.000 1.136 57 R CA 2.396 58.495 56.100 -0.003 0.000 0.926 57 R CB -0.404 29.895 30.300 -0.003 0.000 0.837 57 R HN 0.129 nan 8.270 nan 0.000 0.429 58 K N 0.299 120.696 120.400 -0.004 0.000 2.362 58 K HA -0.097 4.223 4.320 0.000 0.000 0.202 58 K C 1.393 177.989 176.600 -0.006 0.000 1.045 58 K CA 1.608 57.892 56.287 -0.005 0.000 0.936 58 K CB -0.253 32.244 32.500 -0.005 0.000 0.747 58 K HN 0.336 nan 8.250 nan 0.000 0.467 59 A N 0.685 123.502 122.820 -0.006 0.000 1.835 59 A HA -0.121 4.199 4.320 0.000 0.000 0.213 59 A C 2.151 179.731 177.584 -0.008 0.000 1.210 59 A CA 1.409 53.442 52.037 -0.007 0.000 0.605 59 A CB -0.872 18.124 19.000 -0.006 0.000 0.860 59 A HN 0.548 nan 8.150 nan 0.000 0.447 60 E N -0.043 120.153 120.200 -0.007 0.000 2.086 60 E HA -0.271 4.079 4.350 0.000 0.000 0.205 60 E C 2.195 178.789 176.600 -0.009 0.000 1.027 60 E CA 1.893 58.288 56.400 -0.007 0.000 0.830 60 E CB -0.282 29.416 29.700 -0.005 0.000 0.751 60 E HN 0.513 nan 8.360 nan 0.000 0.456 61 S N 0.041 115.736 115.700 -0.008 0.000 2.359 61 S HA -0.198 4.272 4.470 0.000 0.000 0.223 61 S C 2.101 176.693 174.600 -0.013 0.000 1.039 61 S CA 1.484 59.679 58.200 -0.009 0.000 1.042 61 S CB -0.449 62.746 63.200 -0.008 0.000 0.915 61 S HN 0.428 nan 8.310 nan 0.000 0.439 62 L N 0.728 121.944 121.223 -0.013 0.000 2.012 62 L HA -0.128 4.212 4.340 0.000 0.000 0.210 62 L C 2.365 179.223 176.870 -0.021 0.000 1.073 62 L CA 1.601 56.432 54.840 -0.015 0.000 0.748 62 L CB -0.456 41.595 42.059 -0.013 0.000 0.891 62 L HN 0.443 nan 8.230 nan 0.000 0.431 63 I N -0.301 120.258 120.570 -0.019 0.000 2.052 63 I HA -0.397 3.773 4.170 0.000 0.000 0.235 63 I C 2.136 178.233 176.117 -0.033 0.000 1.046 63 I CA 1.760 63.046 61.300 -0.024 0.000 1.308 63 I CB -0.598 37.391 38.000 -0.018 0.000 1.031 63 I HN 0.321 nan 8.210 nan 0.000 0.395 64 D N 0.920 121.304 120.400 -0.027 0.000 2.228 64 D HA -0.187 4.453 4.640 0.000 0.000 0.203 64 D C 2.087 178.362 176.300 -0.042 0.000 0.988 64 D CA 1.241 55.223 54.000 -0.030 0.000 0.864 64 D CB -0.124 40.666 40.800 -0.016 0.000 0.928 64 D HN 0.455 nan 8.370 nan 0.000 0.469 65 K N 0.428 120.806 120.400 -0.038 0.000 2.155 65 K HA 0.007 4.327 4.320 0.000 0.000 0.203 65 K C 2.111 178.673 176.600 -0.063 0.000 1.052 65 K CA 0.815 57.077 56.287 -0.041 0.000 0.948 65 K CB 0.087 32.570 32.500 -0.028 0.000 0.728 65 K HN 0.002 nan 8.250 nan 0.000 0.448 66 A N 1.685 124.463 122.820 -0.071 0.000 1.968 66 A HA 0.014 4.334 4.320 0.000 0.000 0.217 66 A C 2.360 179.839 177.584 -0.174 0.000 1.169 66 A CA 1.383 53.364 52.037 -0.093 0.000 0.638 66 A CB -0.450 18.508 19.000 -0.070 0.000 0.812 66 A HN 0.288 nan 8.150 nan 0.000 0.446 67 A N 0.087 122.798 122.820 -0.180 0.000 2.070 67 A HA -0.128 4.192 4.320 0.000 0.000 0.220 67 A C 2.028 179.342 177.584 -0.450 0.000 1.159 67 A CA 1.615 53.470 52.037 -0.303 0.000 0.656 67 A CB -0.346 18.575 19.000 -0.133 0.000 0.800 67 A HN 0.567 nan 8.150 nan 0.000 0.453 68 K N -0.303 119.966 120.400 -0.219 0.000 2.062 68 K HA 0.011 4.331 4.320 0.000 0.000 0.205 68 K C 1.513 178.053 176.600 -0.099 0.000 1.051 68 K CA 0.751 56.976 56.287 -0.104 0.000 0.941 68 K CB -0.267 32.208 32.500 -0.041 0.000 0.719 68 K HN 0.438 nan 8.250 nan 0.000 0.440 69 G N 0.209 108.922 108.800 -0.144 0.000 2.504 69 G HA2 0.010 3.970 3.960 0.000 0.000 0.257 69 G HA3 0.010 3.970 3.960 0.000 0.000 0.257 69 G C 0.184 175.067 174.900 -0.028 0.000 1.451 69 G CA -0.503 44.565 45.100 -0.054 0.000 1.059 69 G HN 0.039 nan 8.290 nan 0.000 0.550 70 S N -0.792 114.929 115.700 0.034 0.000 2.679 70 S HA 0.154 4.624 4.470 0.000 0.000 0.233 70 S C 1.584 176.213 174.600 0.048 0.000 0.951 70 S CA 0.075 58.332 58.200 0.095 0.000 0.973 70 S CB 0.081 63.325 63.200 0.072 0.000 0.778 70 S HN 0.505 nan 8.310 nan 0.000 0.477 71 T N 1.952 116.487 114.554 -0.032 0.000 3.065 71 T HA 0.333 4.683 4.350 0.000 0.000 0.234 71 T C 0.691 175.374 174.700 -0.030 0.000 1.017 71 T CA 0.466 62.546 62.100 -0.033 0.000 1.292 71 T CB 0.051 68.887 68.868 -0.053 0.000 1.005 71 T HN 0.177 nan 8.240 nan 0.000 0.423 72 L N -0.383 120.784 121.223 -0.094 0.000 2.492 72 L HA 0.561 4.901 4.340 0.000 0.000 0.263 72 L C 0.398 177.197 176.870 -0.118 0.000 1.062 72 L CA -0.946 53.857 54.840 -0.062 0.000 0.817 72 L CB 0.998 43.018 42.059 -0.065 0.000 1.441 72 L HN 0.389 nan 8.230 nan 0.000 0.493 73 H N -1.434 117.637 119.070 0.001 0.000 3.786 73 H HA 0.147 4.703 4.556 0.000 0.000 0.330 73 H C -0.488 174.841 175.328 0.001 0.000 1.504 73 H CA -0.476 55.573 56.048 0.001 0.000 1.188 73 H CB 0.406 30.169 29.762 0.001 0.000 1.647 73 H HN 0.419 nan 8.280 nan 0.000 0.861 74 K N 0.683 121.209 120.400 0.211 0.000 2.363 74 K HA -0.283 4.037 4.320 0.000 0.000 0.105 74 K C 0.726 177.364 176.600 0.064 0.000 1.284 74 K CA 1.668 58.009 56.287 0.091 0.000 0.668 74 K CB -1.332 31.203 32.500 0.058 0.000 0.473 74 K HN 0.672 nan 8.250 nan 0.000 1.047 75 N N 1.902 120.627 118.700 0.041 0.000 2.571 75 N HA 0.019 4.759 4.740 0.000 0.000 0.189 75 N C 1.560 177.086 175.510 0.026 0.000 1.154 75 N CA 0.626 53.693 53.050 0.028 0.000 0.907 75 N CB -0.072 38.426 38.487 0.020 0.000 0.977 75 N HN 0.517 nan 8.380 nan 0.000 0.449 76 A N 2.187 125.029 122.820 0.035 0.000 1.830 76 A HA -0.052 4.268 4.320 0.000 0.000 0.214 76 A C 2.470 180.060 177.584 0.010 0.000 1.218 76 A CA 1.790 53.841 52.037 0.024 0.000 0.628 76 A CB -1.239 17.780 19.000 0.031 0.000 0.860 76 A HN 0.265 nan 8.150 nan 0.000 0.454 77 A N -0.453 122.369 122.820 0.002 0.000 1.909 77 A HA -0.093 4.227 4.320 0.000 0.000 0.221 77 A C 2.583 180.168 177.584 0.001 0.000 1.223 77 A CA 3.596 55.628 52.037 -0.008 0.000 0.658 77 A CB -1.525 17.464 19.000 -0.018 0.000 0.831 77 A HN 1.566 nan 8.150 nan 0.000 0.462 78 A N -0.658 122.167 122.820 0.008 0.000 1.870 78 A HA -0.331 3.989 4.320 0.000 0.000 0.219 78 A C 2.262 179.850 177.584 0.006 0.000 1.224 78 A CA 2.644 54.687 52.037 0.009 0.000 0.650 78 A CB -0.759 18.249 19.000 0.014 0.000 0.836 78 A HN 0.610 nan 8.150 nan 0.000 0.454 79 R N -0.964 119.541 120.500 0.008 0.000 2.103 79 R HA -0.180 4.160 4.340 0.000 0.000 0.242 79 R C 2.454 178.756 176.300 0.003 0.000 1.142 79 R CA 1.615 57.718 56.100 0.006 0.000 0.960 79 R CB -0.215 30.090 30.300 0.008 0.000 0.858 79 R HN 0.502 nan 8.270 nan 0.000 0.439 80 R N 0.638 121.139 120.500 0.002 0.000 2.105 80 R HA -0.158 4.182 4.340 0.000 0.000 0.239 80 R C 2.101 178.400 176.300 -0.001 0.000 1.135 80 R CA 1.682 57.781 56.100 -0.001 0.000 0.967 80 R CB -0.293 30.004 30.300 -0.004 0.000 0.861 80 R HN 0.303 nan 8.270 nan 0.000 0.442 81 K N 0.674 121.074 120.400 -0.001 0.000 1.991 81 K HA -0.056 4.264 4.320 0.000 0.000 0.207 81 K C 2.198 178.799 176.600 0.001 0.000 1.045 81 K CA 1.607 57.894 56.287 -0.000 0.000 0.937 81 K CB -0.281 32.219 32.500 -0.000 0.000 0.720 81 K HN 0.179 nan 8.250 nan 0.000 0.438 82 S N 1.106 116.807 115.700 0.002 0.000 2.462 82 S HA -0.176 4.294 4.470 0.000 0.000 0.243 82 S C 1.737 176.338 174.600 0.002 0.000 1.003 82 S CA 1.120 59.322 58.200 0.002 0.000 0.970 82 S CB -0.288 62.914 63.200 0.004 0.000 0.762 82 S HN 0.240 nan 8.310 nan 0.000 0.510 83 R N -0.728 119.773 120.500 0.001 0.000 2.279 83 R HA 0.375 4.715 4.340 0.000 0.000 0.195 83 R C 1.959 178.259 176.300 0.000 0.000 0.905 83 R CA -0.090 56.011 56.100 0.001 0.000 1.044 83 R CB -0.176 30.125 30.300 0.001 0.000 1.056 83 R HN 0.289 nan 8.270 nan 0.000 0.535 84 L N 1.908 123.131 121.223 -0.000 0.000 1.995 84 L HA -0.053 4.287 4.340 0.000 0.000 0.206 84 L C 2.260 179.130 176.870 -0.001 0.000 1.098 84 L CA 1.912 56.751 54.840 -0.001 0.000 0.762 84 L CB -0.797 41.261 42.059 -0.002 0.000 0.900 84 L HN 0.141 nan 8.230 nan 0.000 0.441 85 M N -0.754 118.846 119.600 -0.001 0.000 2.149 85 M HA -0.230 4.250 4.480 0.000 0.000 0.261 85 M C 2.228 178.528 176.300 -0.000 0.000 1.064 85 M CA 1.932 57.232 55.300 -0.000 0.000 1.102 85 M CB -1.092 31.507 32.600 -0.000 0.000 1.369 85 M HN 0.233 nan 8.290 nan 0.000 0.408 86 R N 1.171 121.671 120.500 0.000 0.000 2.170 86 R HA -0.208 4.132 4.340 0.000 0.000 0.242 86 R C 1.999 178.299 176.300 0.000 0.000 1.145 86 R CA 2.134 58.235 56.100 0.001 0.000 0.984 86 R CB -0.097 30.204 30.300 0.001 0.000 0.869 86 R HN 0.395 nan 8.270 nan 0.000 0.455 87 K N -0.406 119.994 120.400 0.000 0.000 2.168 87 K HA 0.039 4.359 4.320 0.000 0.000 0.201 87 K C 1.841 178.441 176.600 -0.000 0.000 1.049 87 K CA 0.958 57.245 56.287 0.000 0.000 0.974 87 K CB -0.024 32.476 32.500 -0.000 0.000 0.792 87 K HN 0.004 nan 8.250 nan 0.000 0.463 88 V N 1.670 121.584 119.914 -0.000 0.000 2.252 88 V HA -0.306 3.814 4.120 0.000 0.000 0.249 88 V C 2.541 178.635 176.094 -0.000 0.000 1.056 88 V CA 2.434 64.734 62.300 -0.001 0.000 1.022 88 V CB -0.619 31.204 31.823 -0.001 0.000 0.641 88 V HN 0.397 nan 8.190 nan 0.000 0.445 89 R N -0.184 120.316 120.500 -0.000 0.000 2.096 89 R HA -0.221 4.119 4.340 0.000 0.000 0.240 89 R C 2.354 178.654 176.300 0.000 0.000 1.139 89 R CA 1.954 58.054 56.100 -0.000 0.000 0.952 89 R CB -0.304 29.996 30.300 0.000 0.000 0.854 89 R HN 0.597 nan 8.270 nan 0.000 0.436 90 Q N -0.306 119.494 119.800 0.000 0.000 2.500 90 Q HA -0.111 4.229 4.340 0.000 0.000 0.213 90 Q C 1.683 177.683 176.000 0.000 0.000 0.974 90 Q CA 0.841 56.644 55.803 0.000 0.000 0.918 90 Q CB 0.229 28.968 28.738 0.000 0.000 0.980 90 Q HN 0.439 nan 8.270 nan 0.000 0.505 91 L N -1.107 120.116 121.223 -0.000 0.000 2.467 91 L HA 0.043 4.383 4.340 0.000 0.000 0.213 91 L C 1.684 178.554 176.870 -0.000 0.000 1.053 91 L CA 0.107 54.947 54.840 -0.000 0.000 0.847 91 L CB 0.219 42.278 42.059 -0.000 0.000 1.075 91 L HN 0.126 nan 8.230 nan 0.000 0.479 92 L N 0.923 122.146 121.223 -0.000 0.000 2.622 92 L HA -0.090 4.250 4.340 0.000 0.000 0.233 92 L C 2.272 179.142 176.870 -0.000 0.000 1.156 92 L CA 0.380 55.220 54.840 -0.000 0.000 0.866 92 L CB -0.406 41.652 42.059 -0.000 0.000 0.980 92 L HN 0.378 nan 8.230 nan 0.000 0.448 93 E N 1.685 121.885 120.200 -0.000 0.000 2.516 93 E HA -0.127 4.223 4.350 0.000 0.000 0.199 93 E C 0.946 177.546 176.600 -0.000 0.000 1.069 93 E CA 0.595 56.995 56.400 -0.000 0.000 0.876 93 E CB 0.106 29.806 29.700 0.000 0.000 0.843 93 E HN 0.299 nan 8.360 nan 0.000 0.530 94 A N 0.717 123.536 122.820 -0.000 0.000 3.074 94 A HA 0.588 4.908 4.320 0.000 0.000 0.251 94 A C 1.239 178.823 177.584 -0.000 0.000 1.695 94 A CA 0.713 52.750 52.037 -0.000 0.000 1.343 94 A CB -0.947 18.053 19.000 -0.000 0.000 1.078 94 A HN 0.610 nan 8.150 nan 0.000 0.644 95 A N -0.308 122.512 122.820 -0.000 0.000 1.282 95 A HA -0.213 4.107 4.320 0.000 0.000 0.220 95 A C 2.721 180.305 177.584 -0.000 0.000 0.471 95 A CA 1.965 54.002 52.037 -0.000 0.000 1.097 95 A CB -2.140 16.860 19.000 -0.000 0.000 1.470 95 A HN 2.280 nan 8.150 nan 0.000 0.723 96 G N 0.374 109.174 108.800 -0.000 0.000 2.985 96 G HA2 0.182 4.143 3.960 0.000 0.000 0.304 96 G HA3 0.182 4.143 3.960 0.000 0.000 0.304 96 G C 1.222 176.121 174.900 -0.000 0.000 1.164 96 G CA 3.252 48.352 45.100 -0.000 0.000 0.988 96 G HN 3.070 nan 8.290 nan 0.000 0.737 97 A N -1.797 121.023 122.820 -0.000 0.000 2.434 97 A HA 0.173 4.493 4.320 0.000 0.000 0.686 97 A C -1.405 176.179 177.584 -0.000 0.000 0.139 97 A CA 0.621 52.657 52.037 -0.000 0.000 0.029 97 A CB -1.114 17.886 19.000 -0.000 0.000 3.971 97 A HN 0.601 nan 8.150 nan 0.000 0.548 98 P HA 0.124 nan 4.420 nan 0.000 0.271 98 P C 1.197 178.497 177.300 -0.000 0.000 1.601 98 P CA 0.165 63.264 63.100 -0.000 0.000 0.856 98 P CB -0.249 31.451 31.700 -0.000 0.000 1.820 99 L N -1.322 119.901 121.223 -0.000 0.000 2.189 99 L HA -0.156 4.184 4.340 0.000 0.000 0.214 99 L C 0.863 177.732 176.870 -0.000 0.000 1.097 99 L CA 1.145 55.985 54.840 -0.000 0.000 0.764 99 L CB -0.384 41.674 42.059 -0.000 0.000 0.900 99 L HN 0.133 nan 8.230 nan 0.000 0.436 100 I N 0.090 120.660 120.570 -0.001 0.000 2.359 100 I HA 0.202 4.372 4.170 0.000 0.000 0.284 100 I C 0.963 177.079 176.117 -0.001 0.000 1.018 100 I CA -0.265 61.035 61.300 -0.001 0.000 1.173 100 I CB 1.108 39.107 38.000 -0.001 0.000 1.326 100 I HN -0.128 nan 8.210 nan 0.000 0.462 101 G N 5.385 114.185 108.800 -0.001 0.000 2.317 101 G HA2 0.249 4.209 3.960 0.000 0.000 0.286 101 G HA3 0.249 4.209 3.960 0.000 0.000 0.286 101 G C 0.520 175.419 174.900 -0.001 0.000 0.839 101 G CA 0.366 45.465 45.100 -0.001 0.000 1.389 101 G HN 0.799 nan 8.290 nan 0.000 0.344 102 G N 0.968 109.767 108.800 -0.001 0.000 2.887 102 G HA2 0.557 4.518 3.960 0.000 0.000 0.277 102 G HA3 0.557 4.518 3.960 0.000 0.000 0.277 102 G C 1.277 176.176 174.900 -0.001 0.000 1.346 102 G CA 0.103 45.203 45.100 -0.001 0.000 1.058 102 G HN 0.729 nan 8.290 nan 0.000 0.535 103 G N -0.716 108.084 108.800 -0.001 0.000 2.547 103 G HA2 -0.179 3.781 3.960 0.000 0.000 0.221 103 G HA3 -0.179 3.781 3.960 0.000 0.000 0.221 103 G C 0.961 175.860 174.900 -0.001 0.000 1.140 103 G CA 0.602 45.702 45.100 -0.001 0.000 0.760 103 G HN 0.485 nan 8.290 nan 0.000 0.583 104 L N 1.792 123.015 121.223 -0.000 0.000 2.426 104 L HA 0.357 4.697 4.340 0.000 0.000 0.271 104 L C 0.696 177.566 176.870 -0.000 0.000 1.169 104 L CA -0.424 54.416 54.840 -0.000 0.000 0.836 104 L CB 0.962 43.021 42.059 -0.000 0.000 1.112 104 L HN 0.225 nan 8.230 nan 0.000 0.465 105 S N 4.066 119.766 115.700 0.000 0.000 2.525 105 S HA 0.741 5.211 4.470 0.000 0.000 0.278 105 S C 0.005 174.605 174.600 0.000 0.000 1.234 105 S CA -0.622 57.578 58.200 0.000 0.000 1.058 105 S CB 1.607 64.807 63.200 0.001 0.000 0.983 105 S HN 0.834 nan 8.310 nan 0.000 0.495 106 A N 0.000 122.820 122.820 0.000 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 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486