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 3kis_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 0.000 176.303 176.300 0.005 0.000 0.893 8 R CA 0.000 56.102 56.100 0.004 0.000 0.921 8 R CB 0.000 30.303 30.300 0.004 0.000 0.687 9 N N 2.721 121.425 118.700 0.006 0.000 2.305 9 N HA 0.087 4.827 4.740 0.000 0.000 0.232 9 N C -0.577 174.938 175.510 0.007 0.000 1.274 9 N CA 0.792 53.846 53.050 0.008 0.000 0.870 9 N CB 0.643 39.134 38.487 0.008 0.000 1.105 9 N HN 0.107 nan 8.380 nan 0.000 0.436 10 L N 0.249 121.478 121.223 0.009 0.000 2.811 10 L HA 0.117 4.457 4.340 0.000 0.000 0.251 10 L C -0.594 176.284 176.870 0.012 0.000 0.971 10 L CA -0.304 54.541 54.840 0.009 0.000 0.990 10 L CB 0.429 42.492 42.059 0.006 0.000 1.320 10 L HN 0.376 nan 8.230 nan 0.000 0.473 11 S N 3.378 119.085 115.700 0.012 0.000 3.800 11 S HA 0.252 4.723 4.470 0.000 0.000 0.174 11 S C 1.322 175.933 174.600 0.018 0.000 1.061 11 S CA 0.641 58.850 58.200 0.015 0.000 0.993 11 S CB -0.343 62.864 63.200 0.012 0.000 1.535 11 S HN 0.788 nan 8.310 nan 0.000 0.457 12 A N 0.677 123.510 122.820 0.021 0.000 2.324 12 A HA 0.324 4.644 4.320 0.000 0.000 0.220 12 A C 1.484 179.094 177.584 0.042 0.000 1.209 12 A CA -0.102 51.949 52.037 0.023 0.000 0.918 12 A CB -0.001 19.007 19.000 0.013 0.000 0.959 12 A HN 0.526 nan 8.150 nan 0.000 0.507 13 L N 0.570 121.822 121.223 0.049 0.000 2.131 13 L HA -0.097 4.243 4.340 0.000 0.000 0.210 13 L C 2.255 179.169 176.870 0.074 0.000 1.092 13 L CA 2.063 56.951 54.840 0.080 0.000 0.759 13 L CB -0.658 41.437 42.059 0.060 0.000 0.903 13 L HN 0.483 nan 8.230 nan 0.000 0.435 14 K N -0.335 120.091 120.400 0.044 0.000 2.059 14 K HA -0.242 4.078 4.320 0.000 0.000 0.212 14 K C 2.395 179.021 176.600 0.043 0.000 1.050 14 K CA 1.371 57.676 56.287 0.031 0.000 0.927 14 K CB 0.003 32.516 32.500 0.022 0.000 0.714 14 K HN 0.104 nan 8.250 nan 0.000 0.447 15 R N -0.060 120.473 120.500 0.055 0.000 2.091 15 R HA -0.160 4.180 4.340 0.000 0.000 0.238 15 R C 2.322 178.690 176.300 0.113 0.000 1.136 15 R CA 1.783 57.922 56.100 0.064 0.000 0.959 15 R CB -1.028 29.301 30.300 0.049 0.000 0.856 15 R HN 0.601 nan 8.270 nan 0.000 0.437 16 H N 0.497 119.568 119.070 0.002 0.000 2.293 16 H HA -0.044 4.512 4.556 0.000 0.000 0.300 16 H C 2.106 177.436 175.328 0.003 0.000 1.082 16 H CA 1.485 57.535 56.048 0.002 0.000 1.308 16 H CB 0.273 30.036 29.762 0.002 0.000 1.375 16 H HN 0.078 nan 8.280 nan 0.000 0.495 17 R N 0.332 120.794 120.500 -0.063 0.000 2.103 17 R HA -0.195 4.145 4.340 0.000 0.000 0.242 17 R C 2.625 178.886 176.300 -0.065 0.000 1.142 17 R CA 1.780 57.800 56.100 -0.134 0.000 0.960 17 R CB -0.300 29.958 30.300 -0.071 0.000 0.858 17 R HN 0.523 nan 8.270 nan 0.000 0.439 18 Q N 0.204 119.998 119.800 -0.010 0.000 2.050 18 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 18 Q C 2.229 178.238 176.000 0.014 0.000 0.980 18 Q CA 1.875 57.681 55.803 0.005 0.000 0.840 18 Q CB -0.081 28.669 28.738 0.020 0.000 0.898 18 Q HN 0.244 nan 8.270 nan 0.000 0.424 19 S N 0.004 115.732 115.700 0.046 0.000 2.368 19 S HA -0.212 4.258 4.470 0.000 0.000 0.226 19 S C 1.887 176.512 174.600 0.040 0.000 1.044 19 S CA 1.516 59.760 58.200 0.072 0.000 1.062 19 S CB -0.412 62.891 63.200 0.172 0.000 0.931 19 S HN 0.414 nan 8.310 nan 0.000 0.440 20 L N 0.907 122.128 121.223 -0.005 0.000 1.970 20 L HA -0.161 4.179 4.340 0.000 0.000 0.212 20 L C 2.744 179.602 176.870 -0.020 0.000 1.071 20 L CA 1.934 56.754 54.840 -0.034 0.000 0.751 20 L CB -0.604 41.384 42.059 -0.117 0.000 0.889 20 L HN 0.303 nan 8.230 nan 0.000 0.432 21 K N -0.219 120.165 120.400 -0.026 0.000 2.127 21 K HA -0.229 4.091 4.320 0.000 0.000 0.208 21 K C 2.199 178.797 176.600 -0.004 0.000 1.047 21 K CA 1.569 57.846 56.287 -0.016 0.000 0.927 21 K CB -0.228 32.263 32.500 -0.015 0.000 0.716 21 K HN 0.328 nan 8.250 nan 0.000 0.450 22 R N 0.429 120.931 120.500 0.003 0.000 2.061 22 R HA -0.085 4.255 4.340 0.000 0.000 0.230 22 R C 2.494 178.800 176.300 0.011 0.000 1.140 22 R CA 1.286 57.392 56.100 0.010 0.000 0.940 22 R CB -0.425 29.886 30.300 0.018 0.000 0.839 22 R HN 0.186 nan 8.270 nan 0.000 0.429 23 R N 1.091 121.601 120.500 0.016 0.000 2.136 23 R HA -0.215 4.125 4.340 0.000 0.000 0.242 23 R C 2.233 178.539 176.300 0.009 0.000 1.131 23 R CA 1.828 57.938 56.100 0.017 0.000 0.937 23 R CB -0.569 29.744 30.300 0.023 0.000 0.863 23 R HN 0.183 nan 8.270 nan 0.000 0.435 24 L N 1.580 122.805 121.223 0.004 0.000 2.043 24 L HA -0.240 4.100 4.340 0.000 0.000 0.212 24 L C 2.528 179.398 176.870 0.000 0.000 1.075 24 L CA 2.088 56.928 54.840 -0.000 0.000 0.752 24 L CB -1.154 40.901 42.059 -0.006 0.000 0.891 24 L HN 0.383 nan 8.230 nan 0.000 0.432 25 R N 0.544 121.044 120.500 0.000 0.000 2.109 25 R HA -0.210 4.130 4.340 0.000 0.000 0.227 25 R C 1.970 178.270 176.300 0.000 0.000 1.132 25 R CA 2.339 58.439 56.100 -0.000 0.000 0.907 25 R CB -0.459 29.842 30.300 0.001 0.000 0.825 25 R HN 0.741 nan 8.270 nan 0.000 0.432 26 N N 0.085 118.787 118.700 0.003 0.000 2.381 26 N HA -0.159 4.581 4.740 0.000 0.000 0.182 26 N C 1.692 177.204 175.510 0.002 0.000 1.025 26 N CA 0.282 53.333 53.050 0.002 0.000 0.888 26 N CB -0.133 38.358 38.487 0.005 0.000 0.965 26 N HN 0.108 nan 8.380 nan 0.000 0.438 27 K N 1.729 122.132 120.400 0.004 0.000 2.103 27 K HA -0.075 4.245 4.320 0.000 0.000 0.207 27 K C 1.874 178.475 176.600 0.002 0.000 1.048 27 K CA 1.409 57.698 56.287 0.004 0.000 0.930 27 K CB -0.364 32.139 32.500 0.005 0.000 0.716 27 K HN 0.300 nan 8.250 nan 0.000 0.444 28 A N 2.263 125.083 122.820 -0.000 0.000 1.824 28 A HA -0.183 4.137 4.320 0.000 0.000 0.215 28 A C 2.028 179.610 177.584 -0.003 0.000 1.244 28 A CA 2.201 54.237 52.037 -0.002 0.000 0.604 28 A CB -0.740 18.258 19.000 -0.003 0.000 0.900 28 A HN 0.474 nan 8.150 nan 0.000 0.455 29 K N -0.615 119.782 120.400 -0.005 0.000 2.189 29 K HA -0.288 4.032 4.320 0.000 0.000 0.207 29 K C 1.804 178.399 176.600 -0.008 0.000 1.046 29 K CA 2.003 58.286 56.287 -0.007 0.000 0.928 29 K CB -0.251 32.242 32.500 -0.011 0.000 0.720 29 K HN 0.238 nan 8.250 nan 0.000 0.458 30 K N 1.961 122.358 120.400 -0.006 0.000 2.057 30 K HA -0.090 4.230 4.320 0.000 0.000 0.206 30 K C 2.152 178.750 176.600 -0.003 0.000 1.050 30 K CA 2.039 58.323 56.287 -0.005 0.000 0.935 30 K CB -0.475 32.024 32.500 -0.001 0.000 0.715 30 K HN 0.405 nan 8.250 nan 0.000 0.439 31 S N -0.521 115.178 115.700 -0.002 0.000 2.428 31 S HA 0.031 4.501 4.470 0.000 0.000 0.230 31 S C 2.139 176.738 174.600 -0.002 0.000 1.014 31 S CA 0.736 58.936 58.200 -0.001 0.000 0.957 31 S CB -0.312 62.888 63.200 -0.000 0.000 0.784 31 S HN 0.307 nan 8.310 nan 0.000 0.499 32 A N 1.960 124.778 122.820 -0.004 0.000 1.968 32 A HA 0.186 4.507 4.320 0.000 0.000 0.217 32 A C 2.127 179.708 177.584 -0.005 0.000 1.169 32 A CA 1.047 53.081 52.037 -0.004 0.000 0.638 32 A CB -0.717 18.280 19.000 -0.005 0.000 0.812 32 A HN 0.568 nan 8.150 nan 0.000 0.446 33 I N -0.303 120.264 120.570 -0.006 0.000 2.142 33 I HA -0.313 3.857 4.170 0.000 0.000 0.240 33 I C 2.470 178.585 176.117 -0.004 0.000 1.078 33 I CA 1.760 63.056 61.300 -0.006 0.000 1.343 33 I CB -0.416 37.580 38.000 -0.007 0.000 1.046 33 I HN 0.302 nan 8.210 nan 0.000 0.405 34 K N 0.649 121.047 120.400 -0.003 0.000 1.988 34 K HA -0.238 4.082 4.320 0.000 0.000 0.221 34 K C 2.108 178.707 176.600 -0.002 0.000 1.053 34 K CA 2.660 58.946 56.287 -0.002 0.000 0.959 34 K CB -0.852 31.647 32.500 -0.001 0.000 0.728 34 K HN 0.493 nan 8.250 nan 0.000 0.447 35 T N 1.043 115.596 114.554 -0.002 0.000 2.737 35 T HA -0.181 4.169 4.350 0.000 0.000 0.269 35 T C 1.838 176.536 174.700 -0.002 0.000 1.040 35 T CA 1.047 63.146 62.100 -0.002 0.000 1.142 35 T CB -0.303 68.564 68.868 -0.002 0.000 0.861 35 T HN -0.009 nan 8.240 nan 0.000 0.456 36 L N 1.380 122.601 121.223 -0.003 0.000 2.005 36 L HA -0.006 4.334 4.340 0.000 0.000 0.207 36 L C 2.816 179.684 176.870 -0.003 0.000 1.072 36 L CA 1.792 56.630 54.840 -0.003 0.000 0.744 36 L CB -1.494 40.563 42.059 -0.004 0.000 0.895 36 L HN 0.360 nan 8.230 nan 0.000 0.433 37 S N 0.059 115.757 115.700 -0.003 0.000 2.365 37 S HA -0.244 4.226 4.470 0.000 0.000 0.221 37 S C 1.816 176.415 174.600 -0.002 0.000 1.037 37 S CA 1.502 59.700 58.200 -0.002 0.000 1.060 37 S CB -0.274 62.925 63.200 -0.002 0.000 0.974 37 S HN 0.367 nan 8.310 nan 0.000 0.427 38 K N 1.168 121.568 120.400 -0.001 0.000 2.077 38 K HA -0.228 4.092 4.320 0.000 0.000 0.213 38 K C 2.266 178.865 176.600 -0.001 0.000 1.051 38 K CA 1.609 57.895 56.287 -0.001 0.000 0.929 38 K CB -0.263 32.236 32.500 -0.001 0.000 0.715 38 K HN 0.256 nan 8.250 nan 0.000 0.451 39 K N 0.473 120.872 120.400 -0.001 0.000 2.074 39 K HA -0.226 4.095 4.320 0.000 0.000 0.209 39 K C 2.080 178.679 176.600 -0.001 0.000 1.048 39 K CA 1.494 57.780 56.287 -0.001 0.000 0.926 39 K CB -0.111 32.388 32.500 -0.002 0.000 0.713 39 K HN 0.218 nan 8.250 nan 0.000 0.444 40 A N 1.345 124.164 122.820 -0.002 0.000 1.832 40 A HA -0.110 4.210 4.320 0.000 0.000 0.214 40 A C 2.023 179.606 177.584 -0.001 0.000 1.200 40 A CA 1.613 53.649 52.037 -0.002 0.000 0.610 40 A CB -0.697 18.302 19.000 -0.002 0.000 0.842 40 A HN 0.361 nan 8.150 nan 0.000 0.444 41 I N -0.110 120.460 120.570 -0.001 0.000 2.623 41 I HA -0.299 3.871 4.170 0.000 0.000 0.261 41 I C 2.518 178.635 176.117 -0.001 0.000 1.204 41 I CA 1.700 62.999 61.300 -0.001 0.000 1.444 41 I CB -0.508 37.492 38.000 -0.001 0.000 1.094 41 I HN 0.441 nan 8.210 nan 0.000 0.451 42 Q N 2.059 121.858 119.800 -0.001 0.000 1.990 42 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 42 Q C 2.158 178.157 176.000 -0.001 0.000 0.980 42 Q CA 1.819 57.622 55.803 -0.001 0.000 0.832 42 Q CB -0.370 28.368 28.738 -0.001 0.000 0.897 42 Q HN 0.557 nan 8.270 nan 0.000 0.427 43 L N 0.042 121.265 121.223 -0.001 0.000 2.141 43 L HA -0.041 4.299 4.340 0.000 0.000 0.209 43 L C 2.458 179.327 176.870 -0.001 0.000 1.094 43 L CA 0.785 55.625 54.840 -0.001 0.000 0.763 43 L CB -0.993 41.066 42.059 -0.001 0.000 0.908 43 L HN 0.309 nan 8.230 nan 0.000 0.437 44 A N -0.079 122.740 122.820 -0.001 0.000 1.892 44 A HA -0.297 4.023 4.320 0.000 0.000 0.218 44 A C 2.330 179.914 177.584 -0.000 0.000 1.188 44 A CA 2.097 54.134 52.037 -0.001 0.000 0.631 44 A CB -0.581 18.419 19.000 -0.001 0.000 0.822 44 A HN 0.499 nan 8.150 nan 0.000 0.447 45 Q N -0.788 119.012 119.800 -0.000 0.000 2.331 45 Q HA -0.077 4.263 4.340 0.000 0.000 0.203 45 Q C 1.700 177.700 176.000 -0.000 0.000 0.944 45 Q CA 1.114 56.916 55.803 -0.000 0.000 0.892 45 Q CB -0.012 28.726 28.738 -0.000 0.000 0.983 45 Q HN 0.824 nan 8.270 nan 0.000 0.482 46 E N -1.180 119.020 120.200 -0.000 0.000 2.511 46 E HA -0.033 4.317 4.350 0.000 0.000 0.196 46 E C 0.849 177.449 176.600 -0.000 0.000 1.066 46 E CA 0.570 56.970 56.400 -0.000 0.000 0.871 46 E CB 0.006 29.706 29.700 -0.000 0.000 0.863 46 E HN 0.561 nan 8.360 nan 0.000 0.520 47 G N 1.358 110.158 108.800 -0.000 0.000 2.579 47 G HA2 -0.283 3.677 3.960 0.000 0.000 0.222 47 G HA3 -0.283 3.677 3.960 0.000 0.000 0.222 47 G C 0.016 174.916 174.900 -0.000 0.000 1.201 47 G CA 0.107 45.207 45.100 -0.000 0.000 0.710 47 G HN 0.193 nan 8.290 nan 0.000 0.516 48 K N 2.109 122.509 120.400 -0.001 0.000 2.321 48 K HA 0.303 4.623 4.320 0.000 0.000 0.266 48 K C 1.477 178.077 176.600 -0.001 0.000 1.215 48 K CA 0.826 57.112 56.287 -0.001 0.000 1.225 48 K CB 0.338 32.837 32.500 -0.001 0.000 0.827 48 K HN 0.719 nan 8.250 nan 0.000 0.478 49 A N 3.720 126.539 122.820 -0.001 0.000 1.878 49 A HA -0.136 4.184 4.320 0.000 0.000 0.213 49 A C 2.092 179.676 177.584 -0.001 0.000 1.192 49 A CA 1.100 53.137 52.037 -0.001 0.000 0.619 49 A CB -0.212 18.788 19.000 -0.001 0.000 0.837 49 A HN 0.803 nan 8.150 nan 0.000 0.446 50 E N 0.588 120.787 120.200 -0.001 0.000 1.995 50 E HA -0.288 4.062 4.350 0.000 0.000 0.207 50 E C 1.906 178.505 176.600 -0.001 0.000 1.016 50 E CA 1.717 58.116 56.400 -0.001 0.000 0.865 50 E CB -0.368 29.331 29.700 -0.001 0.000 0.797 50 E HN 0.736 nan 8.360 nan 0.000 0.491 51 E N 0.219 120.418 120.200 -0.001 0.000 2.273 51 E HA -0.222 4.128 4.350 0.000 0.000 0.198 51 E C 1.873 178.472 176.600 -0.001 0.000 1.002 51 E CA 0.959 57.358 56.400 -0.001 0.000 0.828 51 E CB -0.277 29.422 29.700 -0.001 0.000 0.747 51 E HN 0.336 nan 8.360 nan 0.000 0.491 52 A N 1.706 124.525 122.820 -0.001 0.000 1.902 52 A HA -0.088 4.232 4.320 0.000 0.000 0.217 52 A C 2.242 179.825 177.584 -0.001 0.000 1.181 52 A CA 1.176 53.213 52.037 -0.001 0.000 0.623 52 A CB -0.519 18.480 19.000 -0.001 0.000 0.818 52 A HN 0.269 nan 8.150 nan 0.000 0.443 53 L N -0.825 120.397 121.223 -0.001 0.000 2.179 53 L HA -0.067 4.273 4.340 0.000 0.000 0.208 53 L C 2.486 179.355 176.870 -0.002 0.000 1.096 53 L CA 1.261 56.100 54.840 -0.002 0.000 0.779 53 L CB -0.324 41.734 42.059 -0.001 0.000 0.922 53 L HN 0.430 nan 8.230 nan 0.000 0.443 54 K N 0.726 121.125 120.400 -0.002 0.000 2.113 54 K HA -0.233 4.087 4.320 0.000 0.000 0.208 54 K C 2.018 178.617 176.600 -0.003 0.000 1.047 54 K CA 1.493 57.778 56.287 -0.002 0.000 0.928 54 K CB 0.093 32.592 32.500 -0.002 0.000 0.716 54 K HN 0.170 nan 8.250 nan 0.000 0.446 55 I N 1.263 121.832 120.570 -0.002 0.000 2.206 55 I HA -0.236 3.934 4.170 0.000 0.000 0.239 55 I C 2.564 178.679 176.117 -0.003 0.000 1.078 55 I CA 1.103 62.401 61.300 -0.003 0.000 1.367 55 I CB -1.126 36.872 38.000 -0.002 0.000 1.078 55 I HN 0.371 nan 8.210 nan 0.000 0.413 56 M N 0.411 120.009 119.600 -0.003 0.000 2.192 56 M HA -0.307 4.173 4.480 0.000 0.000 0.259 56 M C 2.416 178.714 176.300 -0.003 0.000 1.071 56 M CA 1.871 57.169 55.300 -0.003 0.000 1.082 56 M CB -0.113 32.486 32.600 -0.002 0.000 1.373 56 M HN 0.085 nan 8.290 nan 0.000 0.408 57 R N 0.323 120.821 120.500 -0.003 0.000 2.057 57 R HA -0.171 4.169 4.340 0.000 0.000 0.229 57 R C 2.104 178.401 176.300 -0.005 0.000 1.136 57 R CA 1.824 57.921 56.100 -0.004 0.000 0.952 57 R CB -0.184 30.114 30.300 -0.003 0.000 0.848 57 R HN 0.168 nan 8.270 nan 0.000 0.430 58 K N 0.194 120.591 120.400 -0.005 0.000 2.442 58 K HA 0.045 4.365 4.320 0.000 0.000 0.198 58 K C 1.302 177.899 176.600 -0.006 0.000 1.042 58 K CA 1.337 57.621 56.287 -0.005 0.000 0.958 58 K CB -0.006 32.491 32.500 -0.005 0.000 0.766 58 K HN 0.295 nan 8.250 nan 0.000 0.474 59 A N 0.437 123.253 122.820 -0.006 0.000 1.871 59 A HA -0.034 4.286 4.320 0.000 0.000 0.211 59 A C 2.105 179.685 177.584 -0.008 0.000 1.207 59 A CA 1.097 53.130 52.037 -0.006 0.000 0.620 59 A CB -0.642 18.355 19.000 -0.005 0.000 0.860 59 A HN 0.510 nan 8.150 nan 0.000 0.450 60 E N 0.232 120.427 120.200 -0.007 0.000 2.086 60 E HA -0.241 4.109 4.350 0.000 0.000 0.200 60 E C 2.109 178.702 176.600 -0.011 0.000 1.012 60 E CA 1.710 58.105 56.400 -0.008 0.000 0.812 60 E CB -0.200 29.496 29.700 -0.006 0.000 0.743 60 E HN 0.545 nan 8.360 nan 0.000 0.453 61 S N 0.173 115.866 115.700 -0.010 0.000 2.398 61 S HA -0.223 4.247 4.470 0.000 0.000 0.220 61 S C 2.073 176.663 174.600 -0.016 0.000 1.038 61 S CA 1.794 59.986 58.200 -0.012 0.000 1.080 61 S CB -0.674 62.520 63.200 -0.010 0.000 1.039 61 S HN 0.412 nan 8.310 nan 0.000 0.419 62 L N 1.127 122.342 121.223 -0.014 0.000 2.113 62 L HA -0.243 4.097 4.340 0.000 0.000 0.221 62 L C 2.452 179.308 176.870 -0.022 0.000 1.084 62 L CA 1.932 56.762 54.840 -0.017 0.000 0.787 62 L CB -0.741 41.310 42.059 -0.013 0.000 0.893 62 L HN 0.470 nan 8.230 nan 0.000 0.440 63 I N -0.219 120.339 120.570 -0.020 0.000 2.058 63 I HA -0.347 3.823 4.170 0.000 0.000 0.235 63 I C 2.095 178.190 176.117 -0.037 0.000 1.053 63 I CA 2.053 63.338 61.300 -0.025 0.000 1.313 63 I CB -0.557 37.432 38.000 -0.018 0.000 1.039 63 I HN 0.266 nan 8.210 nan 0.000 0.396 64 D N 0.831 121.211 120.400 -0.033 0.000 2.133 64 D HA -0.206 4.434 4.640 0.000 0.000 0.195 64 D C 2.074 178.342 176.300 -0.053 0.000 0.997 64 D CA 1.256 55.231 54.000 -0.042 0.000 0.840 64 D CB -0.127 40.656 40.800 -0.028 0.000 0.947 64 D HN 0.247 nan 8.370 nan 0.000 0.452 65 K N -0.046 120.330 120.400 -0.041 0.000 2.360 65 K HA -0.046 4.274 4.320 0.000 0.000 0.201 65 K C 1.822 178.390 176.600 -0.053 0.000 1.046 65 K CA 0.911 57.174 56.287 -0.040 0.000 0.940 65 K CB 0.042 32.526 32.500 -0.027 0.000 0.748 65 K HN 0.132 nan 8.250 nan 0.000 0.465 66 A N 0.624 123.406 122.820 -0.062 0.000 2.044 66 A HA 0.166 4.486 4.320 0.000 0.000 0.213 66 A C 2.166 179.669 177.584 -0.136 0.000 1.169 66 A CA 0.876 52.869 52.037 -0.073 0.000 0.724 66 A CB -0.089 18.880 19.000 -0.053 0.000 0.840 66 A HN 0.247 nan 8.150 nan 0.000 0.463 67 A N 0.524 123.243 122.820 -0.168 0.000 2.015 67 A HA -0.080 4.240 4.320 0.000 0.000 0.219 67 A C 2.006 179.322 177.584 -0.446 0.000 1.163 67 A CA 1.467 53.312 52.037 -0.320 0.000 0.646 67 A CB -0.319 18.561 19.000 -0.200 0.000 0.806 67 A HN 0.509 nan 8.150 nan 0.000 0.448 68 K N -0.062 120.208 120.400 -0.216 0.000 2.002 68 K HA -0.063 4.257 4.320 0.000 0.000 0.209 68 K C 1.652 178.185 176.600 -0.111 0.000 1.048 68 K CA 0.973 57.182 56.287 -0.130 0.000 0.930 68 K CB -0.492 31.971 32.500 -0.060 0.000 0.714 68 K HN 0.439 nan 8.250 nan 0.000 0.438 69 G N 0.323 109.063 108.800 -0.101 0.000 2.529 69 G HA2 -0.029 3.931 3.960 0.000 0.000 0.234 69 G HA3 -0.029 3.931 3.960 0.000 0.000 0.234 69 G C 0.409 175.316 174.900 0.012 0.000 1.527 69 G CA -0.294 44.790 45.100 -0.027 0.000 1.062 69 G HN 0.153 nan 8.290 nan 0.000 0.558 70 S N -0.660 115.081 115.700 0.068 0.000 2.575 70 S HA 0.176 4.646 4.470 0.000 0.000 0.237 70 S C 1.599 176.258 174.600 0.098 0.000 0.975 70 S CA 0.012 58.307 58.200 0.158 0.000 0.960 70 S CB 0.365 63.632 63.200 0.111 0.000 0.822 70 S HN 0.527 nan 8.310 nan 0.000 0.472 71 T N 2.783 117.353 114.554 0.027 0.000 3.374 71 T HA 0.148 4.498 4.350 0.000 0.000 0.212 71 T C 0.792 175.506 174.700 0.022 0.000 0.981 71 T CA 0.522 62.629 62.100 0.012 0.000 2.269 71 T CB -0.271 68.586 68.868 -0.017 0.000 1.403 71 T HN 0.201 nan 8.240 nan 0.000 0.350 72 L N 0.590 121.804 121.223 -0.015 0.000 2.439 72 L HA 0.399 4.739 4.340 0.000 0.000 0.261 72 L C 0.625 177.487 176.870 -0.013 0.000 1.153 72 L CA -0.426 54.415 54.840 0.003 0.000 0.808 72 L CB 0.523 42.571 42.059 -0.018 0.000 1.126 72 L HN 0.501 nan 8.230 nan 0.000 0.460 73 H N 0.363 119.435 119.070 0.002 0.000 4.096 73 H HA 0.301 4.857 4.556 0.000 0.000 0.389 73 H C -0.225 175.104 175.328 0.002 0.000 1.525 73 H CA -0.523 55.526 56.048 0.002 0.000 1.038 73 H CB 0.939 30.702 29.762 0.002 0.000 1.365 73 H HN 0.385 nan 8.280 nan 0.000 0.780 74 K N 0.269 120.861 120.400 0.320 0.000 2.308 74 K HA -0.311 4.009 4.320 0.000 0.000 0.107 74 K C 0.697 177.353 176.600 0.095 0.000 1.310 74 K CA 1.874 58.247 56.287 0.142 0.000 0.644 74 K CB -1.478 31.062 32.500 0.066 0.000 0.481 74 K HN 0.760 nan 8.250 nan 0.000 1.032 75 N N 1.601 120.334 118.700 0.055 0.000 2.370 75 N HA 0.177 4.917 4.740 0.000 0.000 0.198 75 N C 1.332 176.860 175.510 0.030 0.000 1.156 75 N CA 0.203 53.275 53.050 0.036 0.000 0.839 75 N CB 0.114 38.616 38.487 0.024 0.000 0.989 75 N HN 0.500 nan 8.380 nan 0.000 0.468 76 A N 1.675 124.518 122.820 0.038 0.000 1.832 76 A HA 0.014 4.334 4.320 0.000 0.000 0.214 76 A C 2.462 180.054 177.584 0.014 0.000 1.200 76 A CA 1.466 53.519 52.037 0.027 0.000 0.610 76 A CB -0.964 18.058 19.000 0.036 0.000 0.842 76 A HN 0.311 nan 8.150 nan 0.000 0.444 77 A N -0.156 122.668 122.820 0.006 0.000 1.958 77 A HA 0.028 4.348 4.320 0.000 0.000 0.221 77 A C 2.481 180.064 177.584 -0.002 0.000 1.178 77 A CA 2.615 54.647 52.037 -0.008 0.000 0.642 77 A CB -1.110 17.874 19.000 -0.026 0.000 0.816 77 A HN 1.115 nan 8.150 nan 0.000 0.453 78 A N -0.625 122.198 122.820 0.005 0.000 1.835 78 A HA -0.166 4.154 4.320 0.000 0.000 0.215 78 A C 2.238 179.825 177.584 0.006 0.000 1.199 78 A CA 1.741 53.782 52.037 0.006 0.000 0.615 78 A CB -0.655 18.352 19.000 0.011 0.000 0.838 78 A HN 0.519 nan 8.150 nan 0.000 0.444 79 R N -0.781 119.724 120.500 0.008 0.000 2.119 79 R HA -0.213 4.127 4.340 0.000 0.000 0.246 79 R C 2.428 178.731 176.300 0.005 0.000 1.146 79 R CA 1.777 57.881 56.100 0.007 0.000 0.962 79 R CB -0.221 30.085 30.300 0.009 0.000 0.863 79 R HN 0.421 nan 8.270 nan 0.000 0.442 80 R N 0.639 121.141 120.500 0.004 0.000 2.070 80 R HA -0.125 4.215 4.340 0.000 0.000 0.233 80 R C 2.211 178.511 176.300 0.000 0.000 1.137 80 R CA 1.666 57.767 56.100 0.001 0.000 0.945 80 R CB -0.458 29.842 30.300 -0.001 0.000 0.845 80 R HN 0.313 nan 8.270 nan 0.000 0.430 81 K N 1.011 121.410 120.400 -0.001 0.000 2.026 81 K HA -0.083 4.237 4.320 0.000 0.000 0.208 81 K C 1.952 178.552 176.600 0.000 0.000 1.048 81 K CA 1.768 58.054 56.287 -0.001 0.000 0.929 81 K CB -0.263 32.236 32.500 -0.002 0.000 0.713 81 K HN 0.209 nan 8.250 nan 0.000 0.439 82 S N 0.547 116.248 115.700 0.001 0.000 2.641 82 S HA -0.037 4.433 4.470 0.000 0.000 0.239 82 S C 1.495 176.096 174.600 0.002 0.000 0.972 82 S CA 0.652 58.853 58.200 0.002 0.000 0.954 82 S CB -0.086 63.116 63.200 0.003 0.000 0.767 82 S HN 0.230 nan 8.310 nan 0.000 0.539 83 R N -1.012 119.489 120.500 0.001 0.000 2.342 83 R HA 0.364 4.704 4.340 0.000 0.000 0.179 83 R C 2.056 178.356 176.300 0.000 0.000 0.989 83 R CA 0.097 56.198 56.100 0.001 0.000 1.125 83 R CB -0.686 29.615 30.300 0.002 0.000 1.211 83 R HN 0.231 nan 8.270 nan 0.000 0.568 84 L N 2.421 123.644 121.223 -0.000 0.000 1.991 84 L HA -0.247 4.093 4.340 0.000 0.000 0.221 84 L C 2.143 179.013 176.870 -0.001 0.000 1.079 84 L CA 2.368 57.207 54.840 -0.001 0.000 0.778 84 L CB -0.633 41.425 42.059 -0.002 0.000 0.893 84 L HN 0.346 nan 8.230 nan 0.000 0.437 85 M N -1.908 117.692 119.600 -0.001 0.000 2.334 85 M HA -0.084 4.396 4.480 0.000 0.000 0.266 85 M C 2.232 178.532 176.300 -0.000 0.000 1.082 85 M CA 1.260 56.559 55.300 -0.001 0.000 1.141 85 M CB -0.805 31.795 32.600 -0.001 0.000 1.380 85 M HN 0.088 nan 8.290 nan 0.000 0.440 86 R N 1.182 121.682 120.500 0.000 0.000 2.200 86 R HA -0.160 4.180 4.340 0.000 0.000 0.234 86 R C 1.909 178.210 176.300 0.000 0.000 1.127 86 R CA 1.635 57.735 56.100 0.001 0.000 0.989 86 R CB 0.041 30.342 30.300 0.001 0.000 0.869 86 R HN 0.291 nan 8.270 nan 0.000 0.459 87 K N -0.378 120.022 120.400 0.000 0.000 2.108 87 K HA 0.048 4.368 4.320 0.000 0.000 0.204 87 K C 1.818 178.418 176.600 0.000 0.000 1.036 87 K CA 1.065 57.352 56.287 0.000 0.000 0.965 87 K CB -0.299 32.201 32.500 0.000 0.000 0.804 87 K HN -0.035 nan 8.250 nan 0.000 0.454 88 V N 1.858 121.771 119.914 -0.000 0.000 2.311 88 V HA -0.361 3.759 4.120 0.000 0.000 0.256 88 V C 2.541 178.635 176.094 -0.000 0.000 1.077 88 V CA 2.493 64.792 62.300 -0.000 0.000 1.067 88 V CB -0.560 31.263 31.823 -0.001 0.000 0.659 88 V HN 0.385 nan 8.190 nan 0.000 0.451 89 R N -0.276 120.224 120.500 -0.000 0.000 2.073 89 R HA -0.208 4.132 4.340 0.000 0.000 0.234 89 R C 2.396 178.696 176.300 0.000 0.000 1.134 89 R CA 1.953 58.053 56.100 -0.000 0.000 0.952 89 R CB -0.250 30.050 30.300 0.000 0.000 0.850 89 R HN 0.647 nan 8.270 nan 0.000 0.433 90 Q N -0.135 119.665 119.800 0.000 0.000 2.291 90 Q HA -0.105 4.235 4.340 0.000 0.000 0.205 90 Q C 1.976 177.976 176.000 0.000 0.000 0.970 90 Q CA 0.993 56.796 55.803 0.000 0.000 0.876 90 Q CB 0.128 28.866 28.738 0.000 0.000 0.935 90 Q HN 0.423 nan 8.270 nan 0.000 0.455 91 L N -0.414 120.809 121.223 0.000 0.000 2.298 91 L HA -0.013 4.327 4.340 0.000 0.000 0.209 91 L C 2.001 178.871 176.870 -0.000 0.000 1.084 91 L CA 0.277 55.117 54.840 -0.000 0.000 0.816 91 L CB -0.020 42.039 42.059 -0.000 0.000 0.967 91 L HN 0.204 nan 8.230 nan 0.000 0.460 92 L N 0.293 121.516 121.223 -0.000 0.000 2.217 92 L HA -0.140 4.200 4.340 0.000 0.000 0.211 92 L C 2.626 179.496 176.870 -0.000 0.000 1.107 92 L CA 0.687 55.527 54.840 -0.000 0.000 0.783 92 L CB -0.404 41.655 42.059 -0.000 0.000 0.919 92 L HN 0.357 nan 8.230 nan 0.000 0.442 93 E N 1.778 121.978 120.200 -0.000 0.000 2.396 93 E HA -0.202 4.148 4.350 0.000 0.000 0.200 93 E C 1.141 177.741 176.600 -0.000 0.000 1.023 93 E CA 0.931 57.331 56.400 -0.000 0.000 0.857 93 E CB 0.034 29.734 29.700 0.000 0.000 0.775 93 E HN 0.360 nan 8.360 nan 0.000 0.525 94 A N 0.975 123.795 122.820 -0.000 0.000 2.900 94 A HA 0.413 4.733 4.320 0.000 0.000 0.246 94 A C 0.871 178.455 177.584 -0.000 0.000 1.725 94 A CA 0.722 52.759 52.037 -0.000 0.000 1.400 94 A CB -1.333 17.667 19.000 -0.000 0.000 0.973 94 A HN 0.683 nan 8.150 nan 0.000 0.635 95 A N -1.282 121.538 122.820 -0.000 0.000 2.578 95 A HA -0.005 4.315 4.320 0.000 0.000 0.298 95 A C 1.271 178.855 177.584 -0.000 0.000 1.472 95 A CA 1.192 53.229 52.037 -0.000 0.000 0.734 95 A CB -1.525 17.475 19.000 -0.000 0.000 1.091 95 A HN 1.814 nan 8.150 nan 0.000 0.426 96 G N -0.816 107.984 108.800 -0.000 0.000 2.945 96 G HA2 0.622 4.582 3.960 0.000 0.000 0.225 96 G HA3 0.622 4.582 3.960 0.000 0.000 0.225 96 G C 0.892 175.792 174.900 -0.000 0.000 1.046 96 G CA 1.472 46.572 45.100 -0.000 0.000 0.842 96 G HN 2.536 nan 8.290 nan 0.000 0.543 97 A N 1.306 124.126 122.820 -0.000 0.000 1.495 97 A HA -0.006 4.314 4.320 0.000 0.000 0.189 97 A C -1.641 175.943 177.584 -0.000 0.000 1.244 97 A CA 0.257 52.294 52.037 -0.000 0.000 0.636 97 A CB -1.136 17.864 19.000 -0.000 0.000 1.124 97 A HN 0.306 nan 8.150 nan 0.000 0.176 98 P HA 0.053 nan 4.420 nan 0.000 0.243 98 P C 0.918 178.217 177.300 -0.000 0.000 1.134 98 P CA 0.534 63.634 63.100 -0.000 0.000 1.109 98 P CB -0.017 31.683 31.700 -0.000 0.000 1.140 99 L N 4.040 125.263 121.223 -0.001 0.000 2.155 99 L HA 0.034 4.374 4.340 0.000 0.000 0.229 99 L C 1.544 178.413 176.870 -0.001 0.000 1.132 99 L CA -0.564 54.276 54.840 -0.001 0.000 2.343 99 L CB -0.880 41.179 42.059 -0.001 0.000 2.063 99 L HN 0.140 nan 8.230 nan 0.000 0.980 100 I N 1.717 122.287 120.570 -0.001 0.000 3.475 100 I HA -0.182 3.988 4.170 0.000 0.000 0.350 100 I C 1.159 177.275 176.117 -0.001 0.000 1.223 100 I CA 0.303 61.602 61.300 -0.001 0.000 1.517 100 I CB -0.017 37.982 38.000 -0.001 0.000 1.308 100 I HN 0.428 nan 8.210 nan 0.000 0.465 101 G N 7.078 115.878 108.800 -0.001 0.000 3.327 101 G HA2 0.244 4.204 3.960 0.000 0.000 0.218 101 G HA3 0.244 4.204 3.960 0.000 0.000 0.218 101 G C 0.747 175.646 174.900 -0.001 0.000 1.261 101 G CA 0.095 45.195 45.100 -0.001 0.000 1.438 101 G HN 1.039 nan 8.290 nan 0.000 0.530 102 G N -1.143 107.656 108.800 -0.001 0.000 2.616 102 G HA2 0.463 4.423 3.960 0.000 0.000 0.268 102 G HA3 0.463 4.423 3.960 0.000 0.000 0.268 102 G C 1.327 176.226 174.900 -0.001 0.000 1.213 102 G CA 0.148 45.247 45.100 -0.001 0.000 0.926 102 G HN 0.761 nan 8.290 nan 0.000 0.523 103 G N -0.053 108.746 108.800 -0.002 0.000 3.268 103 G HA2 -0.369 3.591 3.960 0.000 0.000 0.287 103 G HA3 -0.369 3.591 3.960 0.000 0.000 0.287 103 G C 1.007 175.906 174.900 -0.001 0.000 1.044 103 G CA 1.062 46.161 45.100 -0.002 0.000 0.970 103 G HN 1.101 nan 8.290 nan 0.000 1.131 104 L N 1.929 123.151 121.223 -0.001 0.000 2.615 104 L HA 0.293 4.633 4.340 0.000 0.000 0.284 104 L C 1.022 177.892 176.870 -0.001 0.000 1.237 104 L CA 0.359 55.199 54.840 -0.001 0.000 0.905 104 L CB 0.321 42.379 42.059 -0.001 0.000 1.149 104 L HN 0.667 nan 8.230 nan 0.000 0.499 105 S N 4.609 120.309 115.700 -0.000 0.000 2.525 105 S HA 0.692 5.162 4.470 0.000 0.000 0.278 105 S C 0.181 174.781 174.600 -0.000 0.000 1.234 105 S CA -0.586 57.613 58.200 -0.000 0.000 1.058 105 S CB 1.691 64.891 63.200 -0.000 0.000 0.983 105 S HN 0.867 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