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 2ow8_1_u 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 0.000 176.303 176.300 0.006 0.000 0.893 8 R CA 0.000 56.104 56.100 0.006 0.000 0.921 8 R CB 0.000 30.304 30.300 0.006 0.000 0.687 9 N N -1.814 116.889 118.700 0.006 0.000 2.599 9 N HA -0.126 4.614 4.740 0.000 0.000 0.195 9 N C -0.410 175.104 175.510 0.006 0.000 1.424 9 N CA 1.475 54.528 53.050 0.005 0.000 2.559 9 N CB -0.873 37.616 38.487 0.004 0.000 0.894 9 N HN 0.421 nan 8.380 nan 0.000 0.496 10 L N 3.124 124.352 121.223 0.007 0.000 2.505 10 L HA 0.083 4.423 4.340 0.000 0.000 0.275 10 L C 1.806 178.682 176.870 0.010 0.000 1.264 10 L CA 0.915 55.760 54.840 0.008 0.000 1.148 10 L CB -0.567 41.497 42.059 0.008 0.000 1.377 10 L HN 0.255 nan 8.230 nan 0.000 0.442 11 S N 2.307 118.012 115.700 0.009 0.000 2.584 11 S HA -0.094 4.376 4.470 0.000 0.000 0.240 11 S C 1.996 176.603 174.600 0.012 0.000 0.975 11 S CA 0.903 59.108 58.200 0.010 0.000 0.949 11 S CB 0.193 63.397 63.200 0.007 0.000 0.761 11 S HN 0.728 nan 8.310 nan 0.000 0.536 12 A N 1.129 123.957 122.820 0.013 0.000 2.076 12 A HA -0.019 4.301 4.320 0.000 0.000 0.220 12 A C 2.010 179.608 177.584 0.023 0.000 1.160 12 A CA 1.251 53.297 52.037 0.015 0.000 0.653 12 A CB -0.678 18.330 19.000 0.013 0.000 0.801 12 A HN 0.672 nan 8.150 nan 0.000 0.455 13 L N -0.564 120.674 121.223 0.026 0.000 2.265 13 L HA -0.149 4.191 4.340 0.000 0.000 0.215 13 L C 2.241 179.138 176.870 0.046 0.000 1.117 13 L CA 1.889 56.753 54.840 0.040 0.000 0.782 13 L CB -0.292 41.790 42.059 0.038 0.000 0.914 13 L HN 0.462 nan 8.230 nan 0.000 0.441 14 K N -0.323 120.093 120.400 0.027 0.000 2.442 14 K HA -0.227 4.093 4.320 0.000 0.000 0.200 14 K C 2.021 178.631 176.600 0.017 0.000 1.045 14 K CA 0.651 56.946 56.287 0.014 0.000 0.937 14 K CB 0.014 32.518 32.500 0.006 0.000 0.757 14 K HN 0.270 nan 8.250 nan 0.000 0.474 15 R N 0.232 120.754 120.500 0.037 0.000 2.096 15 R HA -0.188 4.152 4.340 0.000 0.000 0.229 15 R C 2.216 178.556 176.300 0.066 0.000 1.134 15 R CA 2.217 58.344 56.100 0.046 0.000 0.917 15 R CB -1.234 29.098 30.300 0.054 0.000 0.832 15 R HN 0.469 nan 8.270 nan 0.000 0.430 16 H N 0.654 119.726 119.070 0.004 0.000 2.456 16 H HA -0.024 4.532 4.556 0.000 0.000 0.296 16 H C 1.905 177.235 175.328 0.004 0.000 1.079 16 H CA 1.815 57.865 56.048 0.004 0.000 1.322 16 H CB -0.143 29.621 29.762 0.004 0.000 1.388 16 H HN 0.078 nan 8.280 nan 0.000 0.538 17 R N 0.079 120.528 120.500 -0.086 0.000 2.303 17 R HA -0.118 4.222 4.340 0.000 0.000 0.225 17 R C 1.424 177.647 176.300 -0.129 0.000 1.114 17 R CA 1.516 57.539 56.100 -0.128 0.000 1.007 17 R CB 0.092 30.369 30.300 -0.039 0.000 0.861 17 R HN 0.591 nan 8.270 nan 0.000 0.471 18 Q N -1.576 118.164 119.800 -0.100 0.000 2.391 18 Q HA 0.104 4.444 4.340 0.000 0.000 0.211 18 Q C 1.529 177.480 176.000 -0.082 0.000 0.908 18 Q CA 0.551 56.315 55.803 -0.065 0.000 0.920 18 Q CB 0.773 29.498 28.738 -0.022 0.000 1.056 18 Q HN 0.184 nan 8.270 nan 0.000 0.523 19 S N 1.531 117.152 115.700 -0.132 0.000 2.547 19 S HA -0.090 4.380 4.470 0.000 0.000 0.235 19 S C 1.814 176.329 174.600 -0.140 0.000 0.980 19 S CA 0.732 58.875 58.200 -0.095 0.000 0.941 19 S CB -0.138 63.071 63.200 0.016 0.000 0.763 19 S HN 0.329 nan 8.310 nan 0.000 0.532 20 L N 1.488 122.592 121.223 -0.199 0.000 2.049 20 L HA 0.100 4.440 4.340 0.000 0.000 0.203 20 L C 2.082 178.910 176.870 -0.070 0.000 1.074 20 L CA 1.368 56.125 54.840 -0.140 0.000 0.749 20 L CB -1.242 40.729 42.059 -0.147 0.000 0.907 20 L HN 0.018 nan 8.230 nan 0.000 0.439 21 K N 1.019 121.384 120.400 -0.060 0.000 2.147 21 K HA -0.148 4.172 4.320 0.000 0.000 0.205 21 K C 2.057 178.643 176.600 -0.024 0.000 1.049 21 K CA 1.420 57.686 56.287 -0.035 0.000 0.936 21 K CB -0.700 31.783 32.500 -0.028 0.000 0.722 21 K HN 0.444 nan 8.250 nan 0.000 0.446 22 R N 0.784 121.270 120.500 -0.023 0.000 2.152 22 R HA -0.022 4.318 4.340 0.000 0.000 0.232 22 R C 2.617 178.915 176.300 -0.004 0.000 1.117 22 R CA 1.113 57.209 56.100 -0.006 0.000 0.981 22 R CB -0.255 30.048 30.300 0.005 0.000 0.870 22 R HN 0.299 nan 8.270 nan 0.000 0.451 23 R N 0.834 121.327 120.500 -0.011 0.000 2.065 23 R HA -0.112 4.228 4.340 0.000 0.000 0.224 23 R C 2.147 178.442 176.300 -0.008 0.000 1.161 23 R CA 1.249 57.346 56.100 -0.005 0.000 0.923 23 R CB -0.431 29.864 30.300 -0.009 0.000 0.822 23 R HN 0.115 nan 8.270 nan 0.000 0.437 24 L N 1.530 122.745 121.223 -0.012 0.000 2.187 24 L HA -0.136 4.204 4.340 0.000 0.000 0.213 24 L C 2.337 179.200 176.870 -0.011 0.000 1.100 24 L CA 1.592 56.426 54.840 -0.011 0.000 0.765 24 L CB -0.604 41.448 42.059 -0.013 0.000 0.904 24 L HN 0.154 nan 8.230 nan 0.000 0.437 25 R N 0.412 120.906 120.500 -0.011 0.000 2.109 25 R HA -0.167 4.173 4.340 0.000 0.000 0.227 25 R C 2.104 178.397 176.300 -0.012 0.000 1.132 25 R CA 2.235 58.329 56.100 -0.010 0.000 0.907 25 R CB -0.846 29.450 30.300 -0.007 0.000 0.825 25 R HN 0.476 nan 8.270 nan 0.000 0.432 26 N N 0.664 119.356 118.700 -0.013 0.000 2.149 26 N HA -0.205 4.535 4.740 0.000 0.000 0.188 26 N C 1.505 177.004 175.510 -0.019 0.000 1.019 26 N CA 1.393 54.430 53.050 -0.021 0.000 0.857 26 N CB -0.334 38.140 38.487 -0.021 0.000 0.997 26 N HN 0.156 nan 8.380 nan 0.000 0.426 27 K N 1.769 122.161 120.400 -0.013 0.000 1.988 27 K HA -0.124 4.196 4.320 0.000 0.000 0.221 27 K C 1.942 178.535 176.600 -0.012 0.000 1.053 27 K CA 1.965 58.246 56.287 -0.011 0.000 0.959 27 K CB -0.968 31.527 32.500 -0.008 0.000 0.728 27 K HN 0.074 nan 8.250 nan 0.000 0.447 28 A N 1.153 123.967 122.820 -0.011 0.000 1.915 28 A HA -0.286 4.034 4.320 0.000 0.000 0.220 28 A C 2.002 179.578 177.584 -0.013 0.000 1.198 28 A CA 2.547 54.577 52.037 -0.011 0.000 0.647 28 A CB -0.713 18.281 19.000 -0.010 0.000 0.825 28 A HN 0.398 nan 8.150 nan 0.000 0.456 29 K N 0.189 120.579 120.400 -0.016 0.000 2.032 29 K HA -0.147 4.173 4.320 0.000 0.000 0.209 29 K C 1.872 178.460 176.600 -0.021 0.000 1.048 29 K CA 1.774 58.048 56.287 -0.020 0.000 0.927 29 K CB -0.538 31.946 32.500 -0.028 0.000 0.712 29 K HN 0.659 nan 8.250 nan 0.000 0.441 30 K N 1.119 121.506 120.400 -0.021 0.000 1.971 30 K HA -0.173 4.147 4.320 0.000 0.000 0.221 30 K C 2.361 178.952 176.600 -0.015 0.000 1.050 30 K CA 2.129 58.404 56.287 -0.019 0.000 0.967 30 K CB -0.641 31.849 32.500 -0.017 0.000 0.733 30 K HN 0.255 nan 8.250 nan 0.000 0.445 31 S N 1.526 117.220 115.700 -0.012 0.000 2.406 31 S HA -0.350 4.120 4.470 0.000 0.000 0.242 31 S C 2.239 176.833 174.600 -0.009 0.000 1.079 31 S CA 1.700 59.894 58.200 -0.009 0.000 1.133 31 S CB -1.038 62.157 63.200 -0.008 0.000 1.005 31 S HN 0.441 nan 8.310 nan 0.000 0.443 32 A N 3.530 126.344 122.820 -0.010 0.000 1.837 32 A HA -0.026 4.294 4.320 0.000 0.000 0.216 32 A C 2.354 179.932 177.584 -0.010 0.000 1.210 32 A CA 2.065 54.096 52.037 -0.010 0.000 0.632 32 A CB -1.365 17.629 19.000 -0.011 0.000 0.843 32 A HN 0.980 nan 8.150 nan 0.000 0.448 33 I N -0.678 119.885 120.570 -0.013 0.000 2.044 33 I HA -0.410 3.760 4.170 0.000 0.000 0.234 33 I C 2.265 178.376 176.117 -0.011 0.000 1.031 33 I CA 2.910 64.203 61.300 -0.013 0.000 1.305 33 I CB -0.987 37.002 38.000 -0.017 0.000 1.026 33 I HN 0.371 nan 8.210 nan 0.000 0.392 34 K N 1.364 121.758 120.400 -0.011 0.000 2.144 34 K HA -0.190 4.130 4.320 0.000 0.000 0.209 34 K C 1.657 178.253 176.600 -0.007 0.000 1.047 34 K CA 2.573 58.855 56.287 -0.009 0.000 0.927 34 K CB -1.912 30.583 32.500 -0.009 0.000 0.716 34 K HN 0.565 nan 8.250 nan 0.000 0.454 35 T N 1.618 116.168 114.554 -0.007 0.000 2.588 35 T HA -0.041 4.309 4.350 0.000 0.000 0.261 35 T C 1.606 176.303 174.700 -0.005 0.000 1.069 35 T CA 1.449 63.546 62.100 -0.006 0.000 1.172 35 T CB -0.257 68.608 68.868 -0.006 0.000 0.863 35 T HN 0.041 nan 8.240 nan 0.000 0.408 36 L N 1.457 122.677 121.223 -0.005 0.000 2.089 36 L HA -0.137 4.203 4.340 0.000 0.000 0.213 36 L C 2.785 179.653 176.870 -0.005 0.000 1.079 36 L CA 1.586 56.423 54.840 -0.005 0.000 0.758 36 L CB -1.830 40.226 42.059 -0.005 0.000 0.891 36 L HN 0.335 nan 8.230 nan 0.000 0.433 37 S N -0.190 115.506 115.700 -0.005 0.000 2.365 37 S HA -0.242 4.228 4.470 0.000 0.000 0.225 37 S C 1.993 176.591 174.600 -0.004 0.000 1.039 37 S CA 1.611 59.808 58.200 -0.005 0.000 1.033 37 S CB 0.046 63.243 63.200 -0.005 0.000 0.887 37 S HN 0.433 nan 8.310 nan 0.000 0.447 38 K N 0.762 121.160 120.400 -0.004 0.000 2.015 38 K HA -0.150 4.170 4.320 0.000 0.000 0.216 38 K C 2.405 179.004 176.600 -0.003 0.000 1.052 38 K CA 1.605 57.890 56.287 -0.003 0.000 0.937 38 K CB -0.228 32.270 32.500 -0.003 0.000 0.719 38 K HN 0.219 nan 8.250 nan 0.000 0.446 39 K N 0.692 121.091 120.400 -0.003 0.000 1.991 39 K HA -0.123 4.197 4.320 0.000 0.000 0.212 39 K C 2.337 178.936 176.600 -0.002 0.000 1.049 39 K CA 1.580 57.865 56.287 -0.002 0.000 0.932 39 K CB -0.778 31.721 32.500 -0.003 0.000 0.717 39 K HN 0.229 nan 8.250 nan 0.000 0.441 40 A N 1.483 124.302 122.820 -0.003 0.000 1.971 40 A HA -0.206 4.114 4.320 0.000 0.000 0.222 40 A C 2.551 180.133 177.584 -0.002 0.000 1.182 40 A CA 2.253 54.289 52.037 -0.002 0.000 0.649 40 A CB -0.911 18.087 19.000 -0.003 0.000 0.818 40 A HN 0.092 nan 8.150 nan 0.000 0.458 41 V N 0.928 120.841 119.914 -0.002 0.000 2.216 41 V HA -0.387 3.733 4.120 0.000 0.000 0.242 41 V C 2.812 178.905 176.094 -0.001 0.000 1.042 41 V CA 2.409 64.708 62.300 -0.002 0.000 0.991 41 V CB -1.288 30.534 31.823 -0.002 0.000 0.633 41 V HN 0.915 nan 8.190 nan 0.000 0.449 42 Q N 0.275 120.074 119.800 -0.001 0.000 2.197 42 Q HA -0.237 4.103 4.340 0.000 0.000 0.211 42 Q C 2.062 178.061 176.000 -0.001 0.000 0.993 42 Q CA 2.303 58.105 55.803 -0.001 0.000 0.883 42 Q CB -0.714 28.023 28.738 -0.001 0.000 0.916 42 Q HN 0.611 nan 8.270 nan 0.000 0.418 43 L N 1.004 122.226 121.223 -0.001 0.000 1.913 43 L HA -0.162 4.178 4.340 0.000 0.000 0.217 43 L C 2.769 179.638 176.870 -0.001 0.000 1.086 43 L CA 1.166 56.005 54.840 -0.001 0.000 0.772 43 L CB -1.073 40.986 42.059 -0.001 0.000 0.887 43 L HN 0.379 nan 8.230 nan 0.000 0.432 44 A N -0.894 121.925 122.820 -0.001 0.000 2.084 44 A HA -0.253 4.067 4.320 0.000 0.000 0.221 44 A C 2.211 179.794 177.584 -0.001 0.000 1.161 44 A CA 1.643 53.680 52.037 -0.001 0.000 0.653 44 A CB -0.599 18.400 19.000 -0.001 0.000 0.802 44 A HN 0.588 nan 8.150 nan 0.000 0.457 45 Q N 0.341 120.140 119.800 -0.001 0.000 1.889 45 Q HA -0.209 4.131 4.340 0.000 0.000 0.211 45 Q C 1.839 177.839 176.000 -0.001 0.000 0.988 45 Q CA 2.254 58.057 55.803 -0.001 0.000 0.861 45 Q CB -0.507 28.231 28.738 -0.001 0.000 0.922 45 Q HN 0.774 nan 8.270 nan 0.000 0.425 46 E N -1.276 118.924 120.200 -0.001 0.000 2.013 46 E HA -0.169 4.181 4.350 0.000 0.000 0.202 46 E C 1.498 178.098 176.600 -0.000 0.000 1.018 46 E CA 1.264 57.664 56.400 -0.001 0.000 0.834 46 E CB -0.123 29.576 29.700 -0.001 0.000 0.770 46 E HN 0.661 nan 8.360 nan 0.000 0.459 47 G N -0.692 108.108 108.800 -0.001 0.000 4.109 47 G HA2 -0.054 3.906 3.960 0.000 0.000 0.191 47 G HA3 -0.054 3.906 3.960 0.000 0.000 0.191 47 G C -0.592 174.307 174.900 -0.001 0.000 1.163 47 G CA -0.497 44.603 45.100 -0.000 0.000 0.953 47 G HN -0.033 nan 8.290 nan 0.000 0.502 48 K N 2.019 122.419 120.400 -0.001 0.000 2.257 48 K HA -0.045 4.275 4.320 0.000 0.000 0.239 48 K C 1.635 178.235 176.600 -0.001 0.000 1.372 48 K CA 0.093 56.379 56.287 -0.001 0.000 1.332 48 K CB 0.132 32.631 32.500 -0.001 0.000 0.739 48 K HN 0.429 nan 8.250 nan 0.000 0.534 49 A N 3.270 126.090 122.820 -0.001 0.000 1.832 49 A HA -0.244 4.076 4.320 0.000 0.000 0.214 49 A C 2.001 179.584 177.584 -0.001 0.000 1.200 49 A CA 1.618 53.654 52.037 -0.001 0.000 0.610 49 A CB -0.363 18.637 19.000 -0.001 0.000 0.842 49 A HN 0.843 nan 8.150 nan 0.000 0.444 50 E N 0.078 120.277 120.200 -0.001 0.000 2.144 50 E HA -0.375 3.975 4.350 0.000 0.000 0.243 50 E C 2.023 178.622 176.600 -0.001 0.000 1.043 50 E CA 2.348 58.748 56.400 -0.001 0.000 0.952 50 E CB -0.386 29.314 29.700 -0.001 0.000 0.849 50 E HN 0.678 nan 8.360 nan 0.000 0.522 51 E N 1.015 121.214 120.200 -0.001 0.000 2.065 51 E HA -0.297 4.053 4.350 0.000 0.000 0.201 51 E C 2.104 178.703 176.600 -0.001 0.000 1.016 51 E CA 1.423 57.822 56.400 -0.001 0.000 0.818 51 E CB -1.132 28.567 29.700 -0.001 0.000 0.749 51 E HN 0.430 nan 8.360 nan 0.000 0.453 52 A N 2.499 125.319 122.820 -0.001 0.000 1.900 52 A HA -0.269 4.051 4.320 0.000 0.000 0.225 52 A C 2.450 180.034 177.584 -0.001 0.000 1.414 52 A CA 2.737 54.774 52.037 -0.001 0.000 0.702 52 A CB -0.864 18.135 19.000 -0.001 0.000 0.845 52 A HN 0.277 nan 8.150 nan 0.000 0.478 53 L N -0.639 120.583 121.223 -0.001 0.000 1.961 53 L HA -0.146 4.194 4.340 0.000 0.000 0.209 53 L C 2.497 179.366 176.870 -0.001 0.000 1.075 53 L CA 2.364 57.203 54.840 -0.001 0.000 0.749 53 L CB -1.704 40.355 42.059 -0.001 0.000 0.890 53 L HN 0.652 nan 8.230 nan 0.000 0.433 54 K N 0.208 120.607 120.400 -0.001 0.000 2.097 54 K HA -0.290 4.030 4.320 0.000 0.000 0.214 54 K C 2.130 178.729 176.600 -0.002 0.000 1.052 54 K CA 2.189 58.475 56.287 -0.001 0.000 0.932 54 K CB -0.332 32.167 32.500 -0.001 0.000 0.716 54 K HN 0.118 nan 8.250 nan 0.000 0.455 55 I N 0.776 121.345 120.570 -0.002 0.000 2.286 55 I HA -0.224 3.946 4.170 0.000 0.000 0.248 55 I C 2.174 178.290 176.117 -0.003 0.000 1.115 55 I CA 1.389 62.687 61.300 -0.002 0.000 1.392 55 I CB -0.187 37.812 38.000 -0.002 0.000 1.065 55 I HN 0.374 nan 8.210 nan 0.000 0.418 56 M N 0.176 119.775 119.600 -0.002 0.000 2.236 56 M HA -0.032 4.448 4.480 0.000 0.000 0.266 56 M C 2.224 178.522 176.300 -0.002 0.000 1.070 56 M CA 1.423 56.721 55.300 -0.002 0.000 1.137 56 M CB -0.489 32.110 32.600 -0.002 0.000 1.378 56 M HN 0.102 nan 8.290 nan 0.000 0.426 57 R N -0.005 120.493 120.500 -0.002 0.000 2.096 57 R HA -0.144 4.196 4.340 0.000 0.000 0.229 57 R C 2.170 178.468 176.300 -0.002 0.000 1.134 57 R CA 1.541 57.640 56.100 -0.002 0.000 0.917 57 R CB -0.777 29.522 30.300 -0.001 0.000 0.832 57 R HN 0.205 nan 8.270 nan 0.000 0.430 58 K N 0.571 120.970 120.400 -0.002 0.000 2.113 58 K HA -0.129 4.191 4.320 0.000 0.000 0.208 58 K C 2.075 178.673 176.600 -0.004 0.000 1.047 58 K CA 1.512 57.797 56.287 -0.003 0.000 0.928 58 K CB -0.430 32.068 32.500 -0.003 0.000 0.716 58 K HN 0.253 nan 8.250 nan 0.000 0.446 59 A N 1.549 124.366 122.820 -0.004 0.000 1.845 59 A HA -0.202 4.118 4.320 0.000 0.000 0.215 59 A C 2.130 179.711 177.584 -0.005 0.000 1.195 59 A CA 1.609 53.643 52.037 -0.005 0.000 0.616 59 A CB -0.531 18.466 19.000 -0.005 0.000 0.832 59 A HN 0.247 nan 8.150 nan 0.000 0.443 60 E N 0.522 120.720 120.200 -0.004 0.000 2.136 60 E HA -0.201 4.149 4.350 0.000 0.000 0.202 60 E C 2.315 178.913 176.600 -0.004 0.000 1.019 60 E CA 1.660 58.058 56.400 -0.003 0.000 0.819 60 E CB -0.402 29.297 29.700 -0.002 0.000 0.739 60 E HN 0.565 nan 8.360 nan 0.000 0.458 61 S N 0.716 116.414 115.700 -0.003 0.000 2.363 61 S HA -0.225 4.245 4.470 0.000 0.000 0.218 61 S C 2.091 176.688 174.600 -0.005 0.000 1.035 61 S CA 1.853 60.052 58.200 -0.003 0.000 1.043 61 S CB -0.606 62.593 63.200 -0.003 0.000 0.986 61 S HN 0.369 nan 8.310 nan 0.000 0.423 62 L N 1.204 122.423 121.223 -0.006 0.000 2.083 62 L HA 0.042 4.382 4.340 0.000 0.000 0.209 62 L C 1.972 178.834 176.870 -0.013 0.000 1.083 62 L CA 1.370 56.204 54.840 -0.009 0.000 0.752 62 L CB -1.196 40.857 42.059 -0.010 0.000 0.899 62 L HN 0.229 nan 8.230 nan 0.000 0.433 63 I N 0.733 121.296 120.570 -0.012 0.000 2.151 63 I HA -0.310 3.860 4.170 0.000 0.000 0.243 63 I C 2.277 178.383 176.117 -0.017 0.000 1.080 63 I CA 1.814 63.104 61.300 -0.015 0.000 1.339 63 I CB -0.710 37.283 38.000 -0.011 0.000 1.039 63 I HN 0.383 nan 8.210 nan 0.000 0.409 64 D N 0.866 121.260 120.400 -0.010 0.000 2.144 64 D HA -0.144 4.496 4.640 0.000 0.000 0.199 64 D C 2.133 178.428 176.300 -0.008 0.000 0.984 64 D CA 0.979 54.976 54.000 -0.005 0.000 0.834 64 D CB -0.199 40.602 40.800 0.001 0.000 0.955 64 D HN 0.284 nan 8.370 nan 0.000 0.465 65 K N 1.451 121.845 120.400 -0.010 0.000 1.987 65 K HA -0.135 4.185 4.320 0.000 0.000 0.216 65 K C 2.255 178.841 176.600 -0.025 0.000 1.051 65 K CA 1.188 57.469 56.287 -0.010 0.000 0.942 65 K CB -1.007 31.486 32.500 -0.010 0.000 0.722 65 K HN 0.081 nan 8.250 nan 0.000 0.444 66 A N 1.759 124.556 122.820 -0.039 0.000 1.884 66 A HA -0.245 4.075 4.320 0.000 0.000 0.219 66 A C 2.490 180.002 177.584 -0.120 0.000 1.197 66 A CA 3.160 55.155 52.037 -0.070 0.000 0.637 66 A CB -1.054 17.906 19.000 -0.066 0.000 0.827 66 A HN 0.397 nan 8.150 nan 0.000 0.450 67 A N -0.276 122.488 122.820 -0.093 0.000 1.909 67 A HA -0.249 4.071 4.320 0.000 0.000 0.221 67 A C 1.654 179.181 177.584 -0.096 0.000 1.223 67 A CA 2.071 54.047 52.037 -0.102 0.000 0.658 67 A CB -0.507 18.484 19.000 -0.015 0.000 0.831 67 A HN 0.552 nan 8.150 nan 0.000 0.462 68 K N 0.034 120.439 120.400 0.009 0.000 2.171 68 K HA 0.374 4.694 4.320 0.000 0.000 0.274 68 K C 0.476 177.115 176.600 0.064 0.000 1.110 68 K CA 0.409 56.759 56.287 0.106 0.000 0.952 68 K CB -0.360 32.182 32.500 0.071 0.000 1.309 68 K HN 0.419 nan 8.250 nan 0.000 0.414 69 G N 0.899 109.772 108.800 0.122 0.000 3.504 69 G HA2 0.011 3.971 3.960 0.000 0.000 0.162 69 G HA3 0.011 3.971 3.960 0.000 0.000 0.162 69 G C -0.088 174.997 174.900 0.308 0.000 1.311 69 G CA 0.186 45.346 45.100 0.099 0.000 1.322 69 G HN 0.509 nan 8.290 nan 0.000 0.738 70 S N -0.487 115.341 115.700 0.214 0.000 2.752 70 S HA 0.145 4.615 4.470 0.000 0.000 0.242 70 S C 1.325 176.108 174.600 0.304 0.000 0.914 70 S CA 1.154 59.544 58.200 0.317 0.000 1.427 70 S CB -0.315 62.965 63.200 0.133 0.000 1.244 70 S HN 1.090 nan 8.310 nan 0.000 0.655 71 T N 2.007 116.589 114.554 0.048 0.000 3.407 71 T HA 0.330 4.680 4.350 0.000 0.000 0.204 71 T C 1.378 176.176 174.700 0.163 0.000 0.879 71 T CA 0.842 62.940 62.100 -0.003 0.000 2.438 71 T CB -0.603 68.174 68.868 -0.152 0.000 1.594 71 T HN 0.256 nan 8.240 nan 0.000 0.353 72 L N -1.094 120.194 121.223 0.109 0.000 2.624 72 L HA 0.364 4.704 4.340 0.000 0.000 0.222 72 L C 0.075 177.221 176.870 0.459 0.000 1.046 72 L CA -0.264 54.731 54.840 0.258 0.000 0.872 72 L CB -0.291 41.823 42.059 0.091 0.000 1.190 72 L HN 0.650 nan 8.230 nan 0.000 0.487 73 H N 0.268 119.340 119.070 0.003 0.000 4.716 73 H HA -0.111 4.445 4.556 0.000 0.000 0.254 73 H C -0.421 174.909 175.328 0.002 0.000 0.526 73 H CA -0.201 55.848 56.048 0.003 0.000 0.674 73 H CB -0.698 29.066 29.762 0.003 0.000 0.898 73 H HN 0.151 nan 8.280 nan 0.000 0.304 74 K N 0.328 120.808 120.400 0.133 0.000 8.802 74 K HA -0.141 4.179 4.320 0.000 0.000 0.670 74 K C 0.418 177.043 176.600 0.041 0.000 2.556 74 K CA 0.270 56.600 56.287 0.072 0.000 1.923 74 K CB -0.439 32.099 32.500 0.063 0.000 2.053 74 K HN 1.245 nan 8.250 nan 0.000 0.368 75 N N -1.582 117.135 118.700 0.028 0.000 2.588 75 N HA -0.371 4.369 4.740 0.000 0.000 0.245 75 N C 0.828 176.345 175.510 0.012 0.000 1.211 75 N CA 1.860 54.921 53.050 0.018 0.000 0.760 75 N CB -1.271 37.226 38.487 0.016 0.000 1.160 75 N HN 0.669 nan 8.380 nan 0.000 0.569 76 A N 1.120 123.946 122.820 0.011 0.000 1.841 76 A HA 0.196 4.516 4.320 0.000 0.000 0.216 76 A C 2.504 180.088 177.584 0.001 0.000 1.199 76 A CA 2.797 54.835 52.037 0.001 0.000 0.621 76 A CB -1.134 17.861 19.000 -0.008 0.000 0.835 76 A HN 0.872 nan 8.150 nan 0.000 0.445 77 A N -0.837 121.985 122.820 0.003 0.000 2.248 77 A HA 0.390 4.710 4.320 0.000 0.000 0.210 77 A C 2.047 179.633 177.584 0.003 0.000 1.174 77 A CA 1.442 53.480 52.037 0.002 0.000 0.750 77 A CB -0.781 18.221 19.000 0.003 0.000 0.780 77 A HN 0.901 nan 8.150 nan 0.000 0.478 78 A N 0.367 123.190 122.820 0.005 0.000 1.835 78 A HA 0.029 4.349 4.320 0.000 0.000 0.213 78 A C 2.184 179.770 177.584 0.003 0.000 1.210 78 A CA 1.421 53.461 52.037 0.005 0.000 0.605 78 A CB -0.338 18.666 19.000 0.007 0.000 0.860 78 A HN 0.401 nan 8.150 nan 0.000 0.447 79 R N -0.560 119.942 120.500 0.003 0.000 2.062 79 R HA 0.099 4.439 4.340 0.000 0.000 0.226 79 R C 1.889 178.189 176.300 0.001 0.000 1.125 79 R CA 0.870 56.971 56.100 0.002 0.000 0.966 79 R CB -0.343 29.958 30.300 0.002 0.000 0.861 79 R HN 0.264 nan 8.270 nan 0.000 0.433 80 R N 1.273 121.773 120.500 -0.000 0.000 2.417 80 R HA -0.102 4.238 4.340 0.000 0.000 0.220 80 R C 0.748 177.047 176.300 -0.001 0.000 1.128 80 R CA 1.127 57.227 56.100 -0.002 0.000 1.048 80 R CB -0.257 30.041 30.300 -0.003 0.000 0.835 80 R HN 0.372 nan 8.270 nan 0.000 0.483 81 K N -2.258 118.142 120.400 0.000 0.000 2.567 81 K HA 0.203 4.523 4.320 0.000 0.000 0.199 81 K C 1.822 178.423 176.600 0.001 0.000 1.412 81 K CA 0.155 56.443 56.287 0.000 0.000 1.020 81 K CB 0.309 32.809 32.500 0.001 0.000 1.487 81 K HN -0.119 nan 8.250 nan 0.000 0.531 82 S N 1.681 117.382 115.700 0.001 0.000 2.338 82 S HA -0.065 4.405 4.470 0.000 0.000 0.218 82 S C 1.913 176.514 174.600 0.001 0.000 1.032 82 S CA 1.280 59.481 58.200 0.002 0.000 0.999 82 S CB -0.090 63.111 63.200 0.002 0.000 0.905 82 S HN 0.212 nan 8.310 nan 0.000 0.439 83 R N 0.383 120.884 120.500 0.001 0.000 2.064 83 R HA 0.250 4.590 4.340 0.000 0.000 0.221 83 R C 2.477 178.777 176.300 0.000 0.000 1.136 83 R CA 0.520 56.621 56.100 0.001 0.000 0.980 83 R CB -0.658 29.643 30.300 0.001 0.000 0.876 83 R HN 0.265 nan 8.270 nan 0.000 0.437 84 L N 1.012 122.235 121.223 -0.000 0.000 1.932 84 L HA -0.195 4.145 4.340 0.000 0.000 0.217 84 L C 2.530 179.400 176.870 -0.001 0.000 1.077 84 L CA 1.637 56.476 54.840 -0.001 0.000 0.765 84 L CB -0.243 41.815 42.059 -0.001 0.000 0.888 84 L HN 0.239 nan 8.230 nan 0.000 0.433 85 M N -0.610 118.990 119.600 -0.000 0.000 2.195 85 M HA -0.312 4.168 4.480 0.000 0.000 0.260 85 M C 2.263 178.563 176.300 0.000 0.000 1.066 85 M CA 1.789 57.089 55.300 -0.000 0.000 1.089 85 M CB -0.129 32.471 32.600 0.000 0.000 1.377 85 M HN 0.235 nan 8.290 nan 0.000 0.411 86 R N 0.746 121.246 120.500 0.000 0.000 2.088 86 R HA -0.149 4.191 4.340 0.000 0.000 0.232 86 R C 1.892 178.192 176.300 0.000 0.000 1.136 86 R CA 2.304 58.404 56.100 0.000 0.000 0.926 86 R CB -0.376 29.924 30.300 0.001 0.000 0.837 86 R HN 0.394 nan 8.270 nan 0.000 0.429 87 K N -0.466 119.934 120.400 -0.000 0.000 2.032 87 K HA -0.135 4.185 4.320 0.000 0.000 0.209 87 K C 2.034 178.634 176.600 -0.000 0.000 1.048 87 K CA 1.773 58.060 56.287 -0.000 0.000 0.927 87 K CB -0.484 32.016 32.500 -0.000 0.000 0.712 87 K HN -0.001 nan 8.250 nan 0.000 0.441 88 V N 2.604 122.517 119.914 -0.000 0.000 2.233 88 V HA -0.379 3.741 4.120 0.000 0.000 0.256 88 V C 2.550 178.644 176.094 -0.000 0.000 1.069 88 V CA 2.565 64.865 62.300 -0.001 0.000 1.054 88 V CB -0.825 30.997 31.823 -0.001 0.000 0.664 88 V HN 0.475 nan 8.190 nan 0.000 0.453 89 R N 0.156 120.655 120.500 -0.000 0.000 2.119 89 R HA -0.134 4.206 4.340 0.000 0.000 0.222 89 R C 2.218 178.518 176.300 -0.000 0.000 1.088 89 R CA 1.577 57.677 56.100 -0.000 0.000 0.984 89 R CB -0.496 29.804 30.300 0.000 0.000 0.884 89 R HN 0.665 nan 8.270 nan 0.000 0.447 90 Q N 1.647 121.447 119.800 0.000 0.000 1.990 90 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 90 Q C 2.307 178.307 176.000 -0.000 0.000 0.980 90 Q CA 1.410 57.213 55.803 0.000 0.000 0.832 90 Q CB -0.103 28.635 28.738 0.000 0.000 0.897 90 Q HN 0.407 nan 8.270 nan 0.000 0.427 91 L N 0.670 121.893 121.223 -0.000 0.000 2.137 91 L HA -0.269 4.071 4.340 0.000 0.000 0.213 91 L C 2.420 179.290 176.870 -0.000 0.000 1.085 91 L CA 1.085 55.925 54.840 -0.000 0.000 0.760 91 L CB -0.501 41.558 42.059 -0.000 0.000 0.893 91 L HN 0.345 nan 8.230 nan 0.000 0.434 92 L N -1.177 120.046 121.223 -0.000 0.000 2.071 92 L HA -0.099 4.241 4.340 0.000 0.000 0.201 92 L C 2.399 179.269 176.870 -0.000 0.000 1.076 92 L CA 0.668 55.508 54.840 -0.000 0.000 0.755 92 L CB -0.618 41.441 42.059 -0.000 0.000 0.915 92 L HN 0.244 nan 8.230 nan 0.000 0.445 93 E N 1.092 121.292 120.200 -0.000 0.000 2.223 93 E HA -0.333 4.017 4.350 0.000 0.000 0.249 93 E C 0.883 177.483 176.600 0.000 0.000 1.008 93 E CA 2.073 58.473 56.400 0.000 0.000 0.975 93 E CB -0.139 29.561 29.700 0.000 0.000 0.901 93 E HN 0.397 nan 8.360 nan 0.000 0.537 94 A N -1.098 121.722 122.820 0.000 0.000 3.219 94 A HA 0.629 4.949 4.320 0.000 0.000 0.314 94 A C 0.236 177.820 177.584 -0.000 0.000 1.081 94 A CA 0.412 52.449 52.037 0.000 0.000 0.995 94 A CB 0.682 19.683 19.000 0.000 0.000 1.067 94 A HN 0.431 nan 8.150 nan 0.000 0.533 95 A N -1.056 121.764 122.820 -0.000 0.000 1.998 95 A HA 0.545 4.865 4.320 0.000 0.000 0.180 95 A C 1.138 178.722 177.584 -0.000 0.000 1.858 95 A CA 0.870 52.907 52.037 -0.000 0.000 1.403 95 A CB 0.024 19.024 19.000 -0.000 0.000 1.550 95 A HN 1.394 nan 8.150 nan 0.000 0.385 96 G N -0.601 108.199 108.800 -0.000 0.000 5.284 96 G HA2 0.612 4.572 3.960 0.000 0.000 0.236 96 G HA3 0.612 4.572 3.960 0.000 0.000 0.236 96 G C 0.299 175.199 174.900 -0.000 0.000 0.870 96 G CA 0.991 46.091 45.100 -0.000 0.000 0.724 96 G HN 1.917 nan 8.290 nan 0.000 0.336 97 A N 0.511 123.331 122.820 -0.000 0.000 2.416 97 A HA 0.051 4.371 4.320 0.000 0.000 0.679 97 A C -0.867 176.717 177.584 -0.000 0.000 0.152 97 A CA 0.383 52.420 52.037 -0.000 0.000 0.074 97 A CB -0.507 18.493 19.000 -0.000 0.000 3.935 97 A HN 0.238 nan 8.150 nan 0.000 0.542 98 P HA 0.066 nan 4.420 nan 0.000 0.208 98 P C 1.478 178.778 177.300 -0.000 0.000 1.200 98 P CA 1.852 64.952 63.100 -0.000 0.000 0.924 98 P CB -0.115 31.585 31.700 -0.000 0.000 0.774 99 L N -3.841 117.382 121.223 -0.000 0.000 5.756 99 L HA -0.190 4.150 4.340 0.000 0.000 0.053 99 L C 0.976 177.846 176.870 -0.000 0.000 3.175 99 L CA 0.327 55.167 54.840 -0.000 0.000 1.258 99 L CB -2.373 39.685 42.059 -0.000 0.000 3.132 99 L HN -0.051 nan 8.230 nan 0.000 1.086 100 I N 1.156 121.726 120.570 -0.000 0.000 3.245 100 I HA 0.165 4.335 4.170 0.000 0.000 0.290 100 I C 1.102 177.219 176.117 -0.000 0.000 1.269 100 I CA 1.665 62.965 61.300 -0.000 0.000 1.383 100 I CB -0.368 37.632 38.000 -0.000 0.000 1.337 100 I HN 0.608 nan 8.210 nan 0.000 0.599 101 G N 2.337 111.137 108.800 -0.000 0.000 3.881 101 G HA2 0.490 4.450 3.960 0.000 0.000 0.319 101 G HA3 0.490 4.450 3.960 0.000 0.000 0.319 101 G C 0.401 175.301 174.900 -0.000 0.000 1.472 101 G CA 0.110 45.210 45.100 -0.000 0.000 0.851 101 G HN 0.882 nan 8.290 nan 0.000 0.495 102 G N 1.092 109.892 108.800 -0.000 0.000 2.664 102 G HA2 0.306 4.266 3.960 0.000 0.000 0.216 102 G HA3 0.306 4.266 3.960 0.000 0.000 0.216 102 G C 1.413 176.313 174.900 0.000 0.000 1.243 102 G CA 0.643 45.743 45.100 -0.000 0.000 0.859 102 G HN 0.824 nan 8.290 nan 0.000 0.574 103 G N 1.024 109.824 108.800 -0.000 0.000 3.352 103 G HA2 0.372 4.332 3.960 0.000 0.000 0.236 103 G HA3 0.372 4.332 3.960 0.000 0.000 0.236 103 G C 0.676 175.576 174.900 0.000 0.000 1.324 103 G CA 0.371 45.471 45.100 0.000 0.000 1.404 103 G HN 0.407 nan 8.290 nan 0.000 0.542 104 L N -2.304 118.920 121.223 0.000 0.000 2.945 104 L HA 0.859 5.199 4.340 0.000 0.000 0.171 104 L C 0.265 177.136 176.870 0.001 0.000 1.669 104 L CA -1.157 53.684 54.840 0.000 0.000 1.963 104 L CB -0.251 41.808 42.059 0.000 0.000 2.719 104 L HN -0.186 nan 8.230 nan 0.000 0.570 105 S N -0.532 115.168 115.700 0.001 0.000 2.680 105 S HA 0.785 5.255 4.470 0.000 0.000 0.262 105 S C -0.412 174.189 174.600 0.001 0.000 1.138 105 S CA -0.362 57.839 58.200 0.001 0.000 1.072 105 S CB 1.045 64.245 63.200 0.001 0.000 1.097 105 S HN 0.980 nan 8.310 nan 0.000 0.468 106 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