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 2b9o_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 0.000 176.296 176.300 -0.007 0.000 0.893 8 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 8 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 9 N N 2.106 120.802 118.700 -0.006 0.000 3.063 9 N HA 0.197 4.937 4.740 0.000 0.000 0.242 9 N C -2.094 173.414 175.510 -0.005 0.000 1.146 9 N CA -0.451 52.595 53.050 -0.007 0.000 0.974 9 N CB 1.892 40.376 38.487 -0.006 0.000 1.584 9 N HN 0.258 nan 8.380 nan 0.000 0.636 10 L N 1.780 123.000 121.223 -0.005 0.000 2.388 10 L HA 0.565 4.905 4.340 0.000 0.000 0.264 10 L C 0.485 177.355 176.870 -0.001 0.000 0.998 10 L CA -0.200 54.639 54.840 -0.002 0.000 0.817 10 L CB 2.027 44.086 42.059 0.000 0.000 1.338 10 L HN 0.453 nan 8.230 nan 0.000 0.414 11 S N 2.916 118.617 115.700 0.002 0.000 2.768 11 S HA 0.281 4.751 4.470 0.000 0.000 0.246 11 S C 0.783 175.389 174.600 0.009 0.000 1.006 11 S CA 0.343 58.545 58.200 0.004 0.000 1.075 11 S CB -0.115 63.087 63.200 0.004 0.000 0.786 11 S HN 0.644 nan 8.310 nan 0.000 0.468 12 A N 0.624 123.450 122.820 0.012 0.000 2.610 12 A HA 0.478 4.798 4.320 0.000 0.000 0.286 12 A C 0.780 178.385 177.584 0.035 0.000 1.306 12 A CA -0.132 51.918 52.037 0.021 0.000 0.942 12 A CB -0.196 18.815 19.000 0.019 0.000 1.112 12 A HN 0.407 nan 8.150 nan 0.000 0.527 13 L N -1.151 120.090 121.223 0.030 0.000 2.693 13 L HA 0.261 4.601 4.340 0.000 0.000 0.235 13 L C 1.934 178.842 176.870 0.064 0.000 1.127 13 L CA 0.695 55.561 54.840 0.044 0.000 0.914 13 L CB 0.046 42.103 42.059 -0.004 0.000 1.193 13 L HN 0.346 nan 8.230 nan 0.000 0.502 14 K N -0.011 120.415 120.400 0.044 0.000 2.365 14 K HA -0.004 4.316 4.320 0.000 0.000 0.199 14 K C 1.302 177.927 176.600 0.042 0.000 1.045 14 K CA 0.509 56.818 56.287 0.037 0.000 0.962 14 K CB 0.297 32.810 32.500 0.021 0.000 0.759 14 K HN 0.145 nan 8.250 nan 0.000 0.469 15 R N -0.685 119.845 120.500 0.051 0.000 2.310 15 R HA 0.006 4.346 4.340 0.000 0.000 0.202 15 R C 1.481 177.804 176.300 0.038 0.000 0.933 15 R CA 0.392 56.512 56.100 0.033 0.000 1.054 15 R CB -0.071 30.243 30.300 0.023 0.000 0.985 15 R HN 0.323 nan 8.270 nan 0.000 0.489 16 H N 0.639 119.706 119.070 -0.005 0.000 2.422 16 H HA 0.195 4.751 4.556 0.000 0.000 0.303 16 H C 1.454 176.778 175.328 -0.005 0.000 1.033 16 H CA 0.597 56.642 56.048 -0.005 0.000 1.335 16 H CB 0.717 30.476 29.762 -0.004 0.000 1.458 16 H HN 0.006 nan 8.280 nan 0.000 0.556 17 R N 0.571 121.166 120.500 0.158 0.000 2.096 17 R HA -0.109 4.231 4.340 0.000 0.000 0.235 17 R C 2.473 178.797 176.300 0.040 0.000 1.127 17 R CA 1.563 57.718 56.100 0.091 0.000 0.968 17 R CB -0.085 30.251 30.300 0.059 0.000 0.861 17 R HN 0.427 nan 8.270 nan 0.000 0.440 18 Q N -0.157 119.656 119.800 0.021 0.000 2.083 18 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 18 Q C 2.271 178.256 176.000 -0.025 0.000 0.969 18 Q CA 1.493 57.295 55.803 -0.002 0.000 0.838 18 Q CB -0.072 28.663 28.738 -0.005 0.000 0.900 18 Q HN 0.251 nan 8.270 nan 0.000 0.436 19 S N 0.600 116.269 115.700 -0.053 0.000 2.374 19 S HA -0.177 4.293 4.470 0.000 0.000 0.227 19 S C 1.887 176.437 174.600 -0.084 0.000 1.037 19 S CA 1.106 59.248 58.200 -0.097 0.000 1.024 19 S CB -0.206 62.878 63.200 -0.193 0.000 0.861 19 S HN 0.270 nan 8.310 nan 0.000 0.456 20 L N 0.962 122.147 121.223 -0.063 0.000 1.988 20 L HA -0.065 4.275 4.340 0.000 0.000 0.207 20 L C 2.786 179.646 176.870 -0.017 0.000 1.071 20 L CA 1.593 56.417 54.840 -0.028 0.000 0.744 20 L CB -0.562 41.507 42.059 0.016 0.000 0.893 20 L HN 0.211 nan 8.230 nan 0.000 0.433 21 K N -0.059 120.336 120.400 -0.008 0.000 2.089 21 K HA -0.217 4.103 4.320 0.000 0.000 0.210 21 K C 2.310 178.901 176.600 -0.014 0.000 1.048 21 K CA 1.588 57.871 56.287 -0.007 0.000 0.926 21 K CB -0.201 32.297 32.500 -0.002 0.000 0.714 21 K HN 0.301 nan 8.250 nan 0.000 0.448 22 R N 0.171 120.658 120.500 -0.023 0.000 2.075 22 R HA -0.015 4.325 4.340 0.000 0.000 0.226 22 R C 2.462 178.744 176.300 -0.029 0.000 1.114 22 R CA 0.501 56.585 56.100 -0.027 0.000 0.972 22 R CB -0.215 30.064 30.300 -0.035 0.000 0.869 22 R HN 0.124 nan 8.270 nan 0.000 0.437 23 R N 1.228 121.707 120.500 -0.034 0.000 2.096 23 R HA -0.158 4.182 4.340 0.000 0.000 0.240 23 R C 1.944 178.231 176.300 -0.021 0.000 1.139 23 R CA 1.459 57.540 56.100 -0.032 0.000 0.952 23 R CB -0.431 29.846 30.300 -0.038 0.000 0.854 23 R HN 0.165 nan 8.270 nan 0.000 0.436 24 L N 0.669 121.882 121.223 -0.016 0.000 2.261 24 L HA -0.144 4.196 4.340 0.000 0.000 0.216 24 L C 2.398 179.262 176.870 -0.010 0.000 1.114 24 L CA 1.618 56.452 54.840 -0.010 0.000 0.777 24 L CB -0.781 41.274 42.059 -0.006 0.000 0.910 24 L HN 0.293 nan 8.230 nan 0.000 0.440 25 R N -0.600 119.892 120.500 -0.013 0.000 2.221 25 R HA 0.040 4.380 4.340 0.000 0.000 0.195 25 R C 1.940 178.233 176.300 -0.013 0.000 0.956 25 R CA 0.490 56.583 56.100 -0.011 0.000 1.064 25 R CB 0.291 30.584 30.300 -0.012 0.000 1.049 25 R HN 0.546 nan 8.270 nan 0.000 0.534 26 N N 0.235 118.925 118.700 -0.018 0.000 2.333 26 N HA -0.152 4.588 4.740 0.000 0.000 0.178 26 N C 1.520 177.022 175.510 -0.014 0.000 1.018 26 N CA 0.468 53.507 53.050 -0.018 0.000 0.882 26 N CB -0.050 38.420 38.487 -0.028 0.000 0.984 26 N HN 0.003 nan 8.380 nan 0.000 0.434 27 K N 1.771 122.163 120.400 -0.013 0.000 2.228 27 K HA 0.090 4.410 4.320 0.000 0.000 0.202 27 K C 1.884 178.480 176.600 -0.006 0.000 1.051 27 K CA 0.848 57.129 56.287 -0.010 0.000 0.960 27 K CB -0.084 32.410 32.500 -0.011 0.000 0.743 27 K HN 0.163 nan 8.250 nan 0.000 0.458 28 A N 1.548 124.364 122.820 -0.006 0.000 1.930 28 A HA -0.079 4.241 4.320 0.000 0.000 0.217 28 A C 1.932 179.514 177.584 -0.003 0.000 1.175 28 A CA 1.238 53.273 52.037 -0.004 0.000 0.627 28 A CB -0.132 18.866 19.000 -0.004 0.000 0.815 28 A HN 0.282 nan 8.150 nan 0.000 0.443 29 K N -0.868 119.530 120.400 -0.003 0.000 2.323 29 K HA 0.063 4.383 4.320 0.000 0.000 0.197 29 K C 1.933 178.534 176.600 0.000 0.000 1.043 29 K CA 0.436 56.722 56.287 -0.001 0.000 0.997 29 K CB 0.071 32.570 32.500 -0.001 0.000 0.807 29 K HN 0.348 nan 8.250 nan 0.000 0.497 30 K N 1.370 121.770 120.400 -0.001 0.000 2.148 30 K HA -0.104 4.216 4.320 0.000 0.000 0.204 30 K C 2.085 178.686 176.600 0.001 0.000 1.050 30 K CA 1.576 57.864 56.287 0.001 0.000 0.942 30 K CB 0.133 32.633 32.500 -0.001 0.000 0.724 30 K HN 0.103 nan 8.250 nan 0.000 0.446 31 S N 0.295 115.995 115.700 -0.000 0.000 2.371 31 S HA -0.050 4.420 4.470 0.000 0.000 0.224 31 S C 2.246 176.847 174.600 0.001 0.000 1.029 31 S CA 0.826 59.026 58.200 0.000 0.000 0.978 31 S CB -0.278 62.921 63.200 -0.001 0.000 0.833 31 S HN 0.322 nan 8.310 nan 0.000 0.466 32 A N 1.824 124.645 122.820 0.001 0.000 1.972 32 A HA 0.075 4.395 4.320 0.000 0.000 0.219 32 A C 2.151 179.736 177.584 0.002 0.000 1.169 32 A CA 1.323 53.360 52.037 0.001 0.000 0.635 32 A CB -0.872 18.129 19.000 0.001 0.000 0.810 32 A HN 0.580 nan 8.150 nan 0.000 0.446 33 I N -0.639 119.932 120.570 0.003 0.000 2.099 33 I HA -0.301 3.869 4.170 0.000 0.000 0.239 33 I C 2.480 178.599 176.117 0.003 0.000 1.066 33 I CA 1.913 63.215 61.300 0.004 0.000 1.324 33 I CB -0.254 37.749 38.000 0.005 0.000 1.037 33 I HN 0.227 nan 8.210 nan 0.000 0.401 34 K N 0.049 120.450 120.400 0.003 0.000 2.147 34 K HA -0.138 4.182 4.320 0.000 0.000 0.205 34 K C 2.024 178.625 176.600 0.002 0.000 1.049 34 K CA 1.823 58.112 56.287 0.002 0.000 0.936 34 K CB -0.299 32.203 32.500 0.002 0.000 0.722 34 K HN 0.331 nan 8.250 nan 0.000 0.446 35 T N 1.352 115.907 114.554 0.002 0.000 2.708 35 T HA -0.076 4.274 4.350 0.000 0.000 0.266 35 T C 1.626 176.326 174.700 0.001 0.000 1.037 35 T CA 1.054 63.155 62.100 0.001 0.000 1.146 35 T CB -0.098 68.770 68.868 0.001 0.000 0.865 35 T HN 0.118 nan 8.240 nan 0.000 0.435 36 L N 1.528 122.752 121.223 0.002 0.000 2.492 36 L HA 0.049 4.389 4.340 0.000 0.000 0.223 36 L C 2.801 179.672 176.870 0.002 0.000 1.132 36 L CA 0.723 55.564 54.840 0.002 0.000 0.850 36 L CB -0.595 41.465 42.059 0.002 0.000 0.966 36 L HN 0.377 nan 8.230 nan 0.000 0.454 37 S N 0.006 115.707 115.700 0.002 0.000 2.362 37 S HA -0.133 4.337 4.470 0.000 0.000 0.221 37 S C 1.934 176.535 174.600 0.002 0.000 1.032 37 S CA 0.495 58.696 58.200 0.002 0.000 0.973 37 S CB -0.103 63.098 63.200 0.002 0.000 0.849 37 S HN 0.313 nan 8.310 nan 0.000 0.465 38 K N 1.383 121.784 120.400 0.001 0.000 2.057 38 K HA -0.053 4.267 4.320 0.000 0.000 0.207 38 K C 2.410 179.010 176.600 0.001 0.000 1.049 38 K CA 1.429 57.717 56.287 0.001 0.000 0.931 38 K CB -0.217 32.284 32.500 0.001 0.000 0.714 38 K HN 0.404 nan 8.250 nan 0.000 0.440 39 K N 0.761 121.161 120.400 0.001 0.000 2.097 39 K HA -0.122 4.198 4.320 0.000 0.000 0.206 39 K C 2.062 178.663 176.600 0.001 0.000 1.049 39 K CA 1.288 57.576 56.287 0.001 0.000 0.933 39 K CB -0.047 32.453 32.500 0.001 0.000 0.717 39 K HN 0.142 nan 8.250 nan 0.000 0.442 40 A N 0.409 123.229 122.820 0.001 0.000 1.968 40 A HA -0.032 4.288 4.320 0.000 0.000 0.217 40 A C 2.033 179.617 177.584 0.001 0.000 1.169 40 A CA 0.919 52.956 52.037 0.001 0.000 0.638 40 A CB -0.167 18.834 19.000 0.001 0.000 0.812 40 A HN 0.161 nan 8.150 nan 0.000 0.446 41 V N -0.126 119.788 119.914 0.001 0.000 2.970 41 V HA -0.142 3.978 4.120 0.000 0.000 0.260 41 V C 2.522 178.617 176.094 0.001 0.000 1.100 41 V CA 1.558 63.858 62.300 0.001 0.000 1.122 41 V CB -0.331 31.492 31.823 0.001 0.000 0.721 41 V HN 0.512 nan 8.190 nan 0.000 0.483 42 Q N -0.470 119.330 119.800 0.001 0.000 2.134 42 Q HA 0.122 4.462 4.340 0.000 0.000 0.195 42 Q C 2.217 178.217 176.000 0.001 0.000 0.958 42 Q CA 1.127 56.931 55.803 0.001 0.000 0.840 42 Q CB -0.017 28.721 28.738 0.001 0.000 0.918 42 Q HN 0.501 nan 8.270 nan 0.000 0.467 43 L N 0.187 121.410 121.223 0.001 0.000 2.217 43 L HA -0.070 4.270 4.340 0.000 0.000 0.211 43 L C 2.213 179.084 176.870 0.000 0.000 1.107 43 L CA 0.900 55.741 54.840 0.000 0.000 0.783 43 L CB -0.386 41.673 42.059 0.001 0.000 0.919 43 L HN 0.089 nan 8.230 nan 0.000 0.442 44 A N -1.175 121.645 122.820 0.000 0.000 1.975 44 A HA -0.145 4.175 4.320 0.000 0.000 0.215 44 A C 2.246 179.830 177.584 0.000 0.000 1.170 44 A CA 0.665 52.702 52.037 0.000 0.000 0.656 44 A CB -0.238 18.762 19.000 0.000 0.000 0.821 44 A HN 0.273 nan 8.150 nan 0.000 0.449 45 Q N 0.293 120.093 119.800 0.000 0.000 2.084 45 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 45 Q C 1.754 177.754 176.000 0.000 0.000 0.978 45 Q CA 1.971 57.774 55.803 0.000 0.000 0.844 45 Q CB -0.215 28.524 28.738 0.000 0.000 0.898 45 Q HN 0.818 nan 8.270 nan 0.000 0.426 46 E N -1.367 118.833 120.200 0.000 0.000 2.106 46 E HA -0.066 4.284 4.350 0.000 0.000 0.192 46 E C 0.724 177.324 176.600 0.000 0.000 0.984 46 E CA 0.737 57.137 56.400 0.000 0.000 0.806 46 E CB 0.088 29.788 29.700 0.000 0.000 0.750 46 E HN 0.530 nan 8.360 nan 0.000 0.458 47 G N 1.196 109.997 108.800 0.000 0.000 2.189 47 G HA2 -0.157 3.803 3.960 0.000 0.000 0.113 47 G HA3 -0.157 3.803 3.960 0.000 0.000 0.113 47 G C -0.519 174.381 174.900 0.000 0.000 1.038 47 G CA -0.565 44.535 45.100 0.000 0.000 0.704 47 G HN -0.024 nan 8.290 nan 0.000 0.490 48 K N 1.122 121.522 120.400 0.000 0.000 2.296 48 K HA 0.730 5.050 4.320 0.000 0.000 0.257 48 K C 1.412 178.012 176.600 0.000 0.000 1.088 48 K CA 0.383 56.670 56.287 0.000 0.000 0.980 48 K CB 1.045 33.545 32.500 0.000 0.000 1.430 48 K HN 0.358 nan 8.250 nan 0.000 0.441 49 A N 2.327 125.147 122.820 0.000 0.000 1.828 49 A HA -0.221 4.099 4.320 0.000 0.000 0.215 49 A C 2.070 179.654 177.584 0.000 0.000 1.203 49 A CA 1.641 53.678 52.037 0.000 0.000 0.614 49 A CB -0.499 18.501 19.000 0.000 0.000 0.844 49 A HN 0.814 nan 8.150 nan 0.000 0.445 50 E N 0.181 120.382 120.200 0.000 0.000 2.086 50 E HA -0.312 4.038 4.350 0.000 0.000 0.205 50 E C 1.991 178.592 176.600 0.000 0.000 1.027 50 E CA 2.085 58.486 56.400 0.000 0.000 0.830 50 E CB -0.227 29.473 29.700 0.000 0.000 0.751 50 E HN 0.839 nan 8.360 nan 0.000 0.456 51 E N -0.521 119.679 120.200 0.000 0.000 2.170 51 E HA -0.030 4.320 4.350 0.000 0.000 0.191 51 E C 1.940 178.540 176.600 0.000 0.000 0.981 51 E CA 0.720 57.120 56.400 0.000 0.000 0.830 51 E CB -0.049 29.652 29.700 0.000 0.000 0.775 51 E HN 0.286 nan 8.360 nan 0.000 0.470 52 A N 1.385 124.205 122.820 0.000 0.000 2.119 52 A HA 0.106 4.426 4.320 0.000 0.000 0.216 52 A C 2.115 179.700 177.584 0.001 0.000 1.152 52 A CA 0.298 52.335 52.037 0.001 0.000 0.708 52 A CB -0.369 18.631 19.000 0.000 0.000 0.805 52 A HN 0.186 nan 8.150 nan 0.000 0.460 53 L N -1.245 119.978 121.223 0.000 0.000 2.446 53 L HA 0.037 4.377 4.340 0.000 0.000 0.219 53 L C 2.153 179.023 176.870 0.001 0.000 1.116 53 L CA 0.613 55.453 54.840 0.000 0.000 0.844 53 L CB -0.090 41.969 42.059 0.000 0.000 0.970 53 L HN 0.259 nan 8.230 nan 0.000 0.457 54 K N 0.175 120.575 120.400 0.001 0.000 2.305 54 K HA 0.066 4.386 4.320 0.000 0.000 0.199 54 K C 1.848 178.449 176.600 0.001 0.000 1.047 54 K CA 0.836 57.123 56.287 0.001 0.000 0.976 54 K CB 0.217 32.717 32.500 0.001 0.000 0.765 54 K HN 0.307 nan 8.250 nan 0.000 0.474 55 I N 0.194 120.765 120.570 0.001 0.000 2.703 55 I HA -0.135 4.035 4.170 0.000 0.000 0.259 55 I C 2.297 178.415 176.117 0.001 0.000 1.151 55 I CA 0.358 61.658 61.300 0.001 0.000 1.470 55 I CB -0.122 37.879 38.000 0.001 0.000 1.112 55 I HN 0.072 nan 8.210 nan 0.000 0.437 56 M N 0.955 120.556 119.600 0.001 0.000 2.082 56 M HA -0.238 4.242 4.480 0.000 0.000 0.258 56 M C 2.540 178.840 176.300 0.001 0.000 1.069 56 M CA 2.096 57.397 55.300 0.001 0.000 1.102 56 M CB -0.750 31.850 32.600 0.001 0.000 1.336 56 M HN 0.214 nan 8.290 nan 0.000 0.404 57 R N -0.149 120.351 120.500 0.001 0.000 2.073 57 R HA -0.128 4.212 4.340 0.000 0.000 0.234 57 R C 2.064 178.365 176.300 0.002 0.000 1.134 57 R CA 1.311 57.412 56.100 0.001 0.000 0.952 57 R CB -0.251 30.049 30.300 0.001 0.000 0.850 57 R HN 0.387 nan 8.270 nan 0.000 0.433 58 K N 0.028 120.429 120.400 0.002 0.000 2.366 58 K HA 0.074 4.394 4.320 0.000 0.000 0.198 58 K C 1.873 178.474 176.600 0.002 0.000 1.044 58 K CA 0.793 57.081 56.287 0.002 0.000 0.973 58 K CB 0.234 32.735 32.500 0.002 0.000 0.767 58 K HN 0.155 nan 8.250 nan 0.000 0.475 59 A N 1.453 124.275 122.820 0.002 0.000 1.878 59 A HA -0.133 4.187 4.320 0.000 0.000 0.213 59 A C 2.042 179.628 177.584 0.003 0.000 1.192 59 A CA 0.965 53.004 52.037 0.003 0.000 0.619 59 A CB -0.283 18.718 19.000 0.002 0.000 0.837 59 A HN 0.292 nan 8.150 nan 0.000 0.446 60 E N 0.173 120.375 120.200 0.003 0.000 2.130 60 E HA -0.180 4.170 4.350 0.000 0.000 0.196 60 E C 2.112 178.714 176.600 0.004 0.000 0.998 60 E CA 1.409 57.811 56.400 0.003 0.000 0.806 60 E CB -0.090 29.611 29.700 0.002 0.000 0.738 60 E HN 0.535 nan 8.360 nan 0.000 0.459 61 S N 0.560 116.262 115.700 0.004 0.000 2.351 61 S HA -0.171 4.299 4.470 0.000 0.000 0.220 61 S C 1.940 176.543 174.600 0.006 0.000 1.035 61 S CA 1.226 59.429 58.200 0.004 0.000 1.031 61 S CB -0.309 62.893 63.200 0.004 0.000 0.928 61 S HN 0.296 nan 8.310 nan 0.000 0.433 62 L N 0.800 122.026 121.223 0.006 0.000 2.131 62 L HA -0.122 4.218 4.340 0.000 0.000 0.210 62 L C 2.112 178.988 176.870 0.009 0.000 1.092 62 L CA 0.897 55.741 54.840 0.007 0.000 0.759 62 L CB -0.579 41.483 42.059 0.005 0.000 0.903 62 L HN 0.326 nan 8.230 nan 0.000 0.435 63 I N -0.175 120.401 120.570 0.009 0.000 2.179 63 I HA -0.288 3.882 4.170 0.000 0.000 0.242 63 I C 1.564 177.691 176.117 0.015 0.000 1.088 63 I CA 1.366 62.672 61.300 0.012 0.000 1.357 63 I CB -0.265 37.740 38.000 0.008 0.000 1.051 63 I HN 0.178 nan 8.210 nan 0.000 0.409 64 D N 0.248 120.655 120.400 0.012 0.000 2.349 64 D HA -0.052 4.588 4.640 0.000 0.000 0.224 64 D C 1.836 178.145 176.300 0.016 0.000 1.029 64 D CA 0.482 54.490 54.000 0.013 0.000 0.879 64 D CB 0.106 40.910 40.800 0.007 0.000 0.906 64 D HN 0.145 nan 8.370 nan 0.000 0.528 65 K N -0.189 120.220 120.400 0.016 0.000 2.308 65 K HA 0.253 4.573 4.320 0.000 0.000 0.197 65 K C 1.710 178.322 176.600 0.021 0.000 1.049 65 K CA 0.321 56.617 56.287 0.016 0.000 0.991 65 K CB 0.073 32.579 32.500 0.010 0.000 0.836 65 K HN 0.042 nan 8.250 nan 0.000 0.500 66 A N 1.339 124.173 122.820 0.024 0.000 1.903 66 A HA 0.147 4.467 4.320 0.000 0.000 0.213 66 A C 2.276 179.895 177.584 0.058 0.000 1.185 66 A CA 1.281 53.336 52.037 0.028 0.000 0.628 66 A CB -0.475 18.538 19.000 0.022 0.000 0.830 66 A HN 0.189 nan 8.150 nan 0.000 0.446 67 A N 0.007 122.868 122.820 0.068 0.000 2.139 67 A HA -0.155 4.165 4.320 0.000 0.000 0.221 67 A C 1.973 179.657 177.584 0.167 0.000 1.159 67 A CA 1.687 53.792 52.037 0.114 0.000 0.662 67 A CB -0.322 18.707 19.000 0.050 0.000 0.796 67 A HN 0.396 nan 8.150 nan 0.000 0.463 68 K N -0.523 119.939 120.400 0.103 0.000 1.993 68 K HA -0.023 4.297 4.320 0.000 0.000 0.220 68 K C 2.174 178.839 176.600 0.108 0.000 1.028 68 K CA 1.078 57.420 56.287 0.092 0.000 0.994 68 K CB -1.417 31.111 32.500 0.046 0.000 0.788 68 K HN 0.304 nan 8.250 nan 0.000 0.445 69 G N 0.826 109.648 108.800 0.036 0.000 2.806 69 G HA2 -0.255 3.705 3.960 0.000 0.000 0.214 69 G HA3 -0.255 3.705 3.960 0.000 0.000 0.214 69 G C 1.044 175.878 174.900 -0.111 0.000 1.331 69 G CA 2.588 47.680 45.100 -0.014 0.000 0.807 69 G HN 0.493 nan 8.290 nan 0.000 0.644 70 S N -2.536 113.057 115.700 -0.179 0.000 2.857 70 S HA 0.154 4.624 4.470 0.000 0.000 0.238 70 S C 1.051 175.514 174.600 -0.227 0.000 0.875 70 S CA 0.747 58.719 58.200 -0.380 0.000 1.368 70 S CB -0.022 63.009 63.200 -0.282 0.000 1.238 70 S HN 0.384 nan 8.310 nan 0.000 0.635 71 T N 3.194 117.686 114.554 -0.102 0.000 2.845 71 T HA 0.241 4.591 4.350 0.000 0.000 0.224 71 T C 0.798 175.498 174.700 -0.001 0.000 1.102 71 T CA 0.285 62.361 62.100 -0.040 0.000 1.937 71 T CB -0.455 68.406 68.868 -0.012 0.000 1.225 71 T HN 0.300 nan 8.240 nan 0.000 0.383 72 L N 1.501 122.750 121.223 0.044 0.000 2.426 72 L HA 0.360 4.700 4.340 0.000 0.000 0.271 72 L C -0.023 176.969 176.870 0.204 0.000 1.169 72 L CA 0.085 54.976 54.840 0.084 0.000 0.836 72 L CB 0.312 42.407 42.059 0.059 0.000 1.112 72 L HN 0.526 nan 8.230 nan 0.000 0.465 73 H N 1.895 120.963 119.070 -0.004 0.000 2.967 73 H HA 0.301 4.857 4.556 0.000 0.000 0.318 73 H C -0.301 175.025 175.328 -0.003 0.000 1.375 73 H CA -0.561 55.485 56.048 -0.003 0.000 1.132 73 H CB 1.168 30.928 29.762 -0.004 0.000 1.848 73 H HN 0.473 nan 8.280 nan 0.000 0.524 74 K N 0.048 120.338 120.400 -0.183 0.000 6.395 74 K HA -0.295 4.025 4.320 0.000 0.000 0.314 74 K C 0.193 176.751 176.600 -0.071 0.000 0.630 74 K CA 1.990 58.208 56.287 -0.115 0.000 1.058 74 K CB -1.379 31.109 32.500 -0.019 0.000 0.792 74 K HN 0.773 nan 8.250 nan 0.000 0.909 75 N N 1.294 119.978 118.700 -0.026 0.000 2.166 75 N HA 0.291 5.031 4.740 0.000 0.000 0.213 75 N C 1.554 177.062 175.510 -0.004 0.000 1.222 75 N CA 0.574 53.613 53.050 -0.018 0.000 0.900 75 N CB 0.848 39.327 38.487 -0.014 0.000 1.055 75 N HN 0.468 nan 8.380 nan 0.000 0.515 76 A N 1.812 124.638 122.820 0.009 0.000 1.883 76 A HA 0.004 4.324 4.320 0.000 0.000 0.217 76 A C 2.384 179.976 177.584 0.014 0.000 1.186 76 A CA 1.932 53.979 52.037 0.017 0.000 0.624 76 A CB -0.661 18.358 19.000 0.031 0.000 0.822 76 A HN 0.287 nan 8.150 nan 0.000 0.444 77 A N -0.768 122.062 122.820 0.016 0.000 2.121 77 A HA 0.290 4.610 4.320 0.000 0.000 0.218 77 A C 2.267 179.852 177.584 0.002 0.000 1.154 77 A CA 1.721 53.765 52.037 0.012 0.000 0.679 77 A CB -0.608 18.402 19.000 0.017 0.000 0.795 77 A HN 0.959 nan 8.150 nan 0.000 0.458 78 A N -0.275 122.542 122.820 -0.004 0.000 1.943 78 A HA 0.048 4.368 4.320 0.000 0.000 0.213 78 A C 2.188 179.769 177.584 -0.004 0.000 1.181 78 A CA 0.876 52.909 52.037 -0.007 0.000 0.653 78 A CB -0.210 18.782 19.000 -0.014 0.000 0.833 78 A HN 0.489 nan 8.150 nan 0.000 0.451 79 R N -0.751 119.748 120.500 -0.001 0.000 2.161 79 R HA 0.101 4.441 4.340 0.000 0.000 0.213 79 R C 2.185 178.486 176.300 0.002 0.000 1.055 79 R CA 0.336 56.436 56.100 0.000 0.000 0.996 79 R CB -0.161 30.140 30.300 0.001 0.000 0.901 79 R HN 0.326 nan 8.270 nan 0.000 0.456 80 R N 1.352 121.854 120.500 0.003 0.000 2.083 80 R HA -0.126 4.214 4.340 0.000 0.000 0.237 80 R C 1.956 178.258 176.300 0.003 0.000 1.137 80 R CA 1.444 57.547 56.100 0.004 0.000 0.951 80 R CB -0.191 30.113 30.300 0.007 0.000 0.851 80 R HN 0.222 nan 8.270 nan 0.000 0.434 81 K N 0.492 120.893 120.400 0.002 0.000 2.097 81 K HA -0.097 4.223 4.320 0.000 0.000 0.205 81 K C 2.302 178.902 176.600 -0.000 0.000 1.050 81 K CA 1.619 57.906 56.287 0.001 0.000 0.938 81 K CB -0.154 32.346 32.500 -0.001 0.000 0.718 81 K HN 0.197 nan 8.250 nan 0.000 0.442 82 S N 1.412 117.112 115.700 -0.001 0.000 2.359 82 S HA -0.214 4.256 4.470 0.000 0.000 0.224 82 S C 1.999 176.599 174.600 -0.000 0.000 1.035 82 S CA 1.197 59.396 58.200 -0.001 0.000 1.018 82 S CB -0.269 62.930 63.200 -0.001 0.000 0.876 82 S HN 0.270 nan 8.310 nan 0.000 0.448 83 R N 0.680 121.180 120.500 0.000 0.000 2.093 83 R HA 0.266 4.606 4.340 0.000 0.000 0.224 83 R C 2.531 178.832 176.300 0.001 0.000 1.101 83 R CA 0.858 56.958 56.100 0.001 0.000 0.979 83 R CB -0.608 29.692 30.300 0.001 0.000 0.877 83 R HN 0.344 nan 8.270 nan 0.000 0.441 84 L N 1.877 123.101 121.223 0.001 0.000 2.043 84 L HA -0.152 4.188 4.340 0.000 0.000 0.212 84 L C 1.859 178.730 176.870 0.001 0.000 1.075 84 L CA 2.151 56.992 54.840 0.001 0.000 0.752 84 L CB -0.266 41.794 42.059 0.001 0.000 0.891 84 L HN 0.354 nan 8.230 nan 0.000 0.432 85 M N -1.814 117.786 119.600 0.000 0.000 2.337 85 M HA 0.118 4.598 4.480 0.000 0.000 0.256 85 M C 1.960 178.260 176.300 -0.000 0.000 1.075 85 M CA 0.123 55.423 55.300 -0.000 0.000 1.024 85 M CB -0.189 32.411 32.600 -0.000 0.000 1.429 85 M HN 0.097 nan 8.290 nan 0.000 0.497 86 R N 1.672 122.171 120.500 -0.000 0.000 2.075 86 R HA 0.054 4.394 4.340 0.000 0.000 0.226 86 R C 1.514 177.814 176.300 -0.000 0.000 1.114 86 R CA 1.235 57.335 56.100 -0.000 0.000 0.972 86 R CB -0.369 29.931 30.300 -0.000 0.000 0.869 86 R HN 0.357 nan 8.270 nan 0.000 0.437 87 K N 0.715 121.115 120.400 0.000 0.000 2.076 87 K HA 0.029 4.349 4.320 0.000 0.000 0.204 87 K C 2.153 178.753 176.600 0.000 0.000 1.051 87 K CA 1.086 57.373 56.287 0.000 0.000 0.949 87 K CB 0.005 32.505 32.500 0.000 0.000 0.726 87 K HN -0.041 nan 8.250 nan 0.000 0.443 88 V N 1.794 121.708 119.914 0.000 0.000 2.252 88 V HA -0.309 3.811 4.120 0.000 0.000 0.249 88 V C 2.446 178.540 176.094 0.000 0.000 1.056 88 V CA 1.893 64.193 62.300 0.000 0.000 1.022 88 V CB -0.505 31.318 31.823 0.000 0.000 0.641 88 V HN 0.344 nan 8.190 nan 0.000 0.445 89 R N -0.426 120.074 120.500 -0.000 0.000 2.091 89 R HA -0.264 4.076 4.340 0.000 0.000 0.238 89 R C 2.372 178.672 176.300 -0.000 0.000 1.136 89 R CA 2.196 58.296 56.100 -0.000 0.000 0.959 89 R CB -0.227 30.072 30.300 -0.000 0.000 0.856 89 R HN 0.486 nan 8.270 nan 0.000 0.437 90 Q N 0.161 119.960 119.800 -0.000 0.000 2.226 90 Q HA -0.044 4.296 4.340 0.000 0.000 0.204 90 Q C 1.890 177.890 176.000 -0.000 0.000 0.975 90 Q CA 1.236 57.039 55.803 -0.000 0.000 0.866 90 Q CB 0.107 28.845 28.738 -0.000 0.000 0.915 90 Q HN 0.411 nan 8.270 nan 0.000 0.440 91 L N -0.918 120.305 121.223 0.000 0.000 2.375 91 L HA 0.028 4.368 4.340 0.000 0.000 0.215 91 L C 1.551 178.421 176.870 0.000 0.000 1.108 91 L CA 0.239 55.079 54.840 0.000 0.000 0.830 91 L CB -0.077 41.982 42.059 0.000 0.000 0.959 91 L HN 0.195 nan 8.230 nan 0.000 0.457 92 L N -0.412 120.811 121.223 0.000 0.000 2.395 92 L HA -0.039 4.301 4.340 0.000 0.000 0.218 92 L C 0.886 177.756 176.870 -0.000 0.000 1.130 92 L CA 0.453 55.292 54.840 0.000 0.000 0.826 92 L CB -0.276 41.783 42.059 -0.000 0.000 0.941 92 L HN 0.218 nan 8.230 nan 0.000 0.451 93 E N 1.332 121.532 120.200 -0.000 0.000 2.860 93 E HA 0.137 4.487 4.350 0.000 0.000 0.318 93 E C 0.463 177.063 176.600 -0.000 0.000 1.481 93 E CA -0.187 56.213 56.400 -0.000 0.000 1.613 93 E CB 0.112 29.812 29.700 -0.000 0.000 1.279 93 E HN 0.306 nan 8.360 nan 0.000 0.489 94 A N 1.351 124.171 122.820 -0.000 0.000 2.992 94 A HA 0.540 4.860 4.320 0.000 0.000 0.263 94 A C 0.338 177.922 177.584 -0.000 0.000 0.928 94 A CA 0.003 52.040 52.037 -0.000 0.000 1.061 94 A CB 0.200 19.200 19.000 0.000 0.000 1.173 94 A HN 0.320 nan 8.150 nan 0.000 0.482 95 A N -0.999 121.821 122.820 -0.000 0.000 2.060 95 A HA 0.088 4.408 4.320 0.000 0.000 0.267 95 A C 1.231 178.815 177.584 -0.000 0.000 1.378 95 A CA 1.532 53.569 52.037 -0.000 0.000 0.733 95 A CB -1.310 17.690 19.000 -0.000 0.000 1.188 95 A HN 1.999 nan 8.150 nan 0.000 0.311 96 G N -0.112 108.688 108.800 -0.000 0.000 2.754 96 G HA2 0.709 4.669 3.960 0.000 0.000 0.205 96 G HA3 0.709 4.669 3.960 0.000 0.000 0.205 96 G C 0.855 175.755 174.900 -0.000 0.000 1.213 96 G CA 1.561 46.661 45.100 -0.000 0.000 0.616 96 G HN 2.716 nan 8.290 nan 0.000 0.900 97 A N 0.520 123.340 122.820 -0.000 0.000 2.109 97 A HA 0.109 4.429 4.320 0.000 0.000 0.556 97 A C -2.283 175.301 177.584 -0.000 0.000 0.434 97 A CA 0.123 52.160 52.037 -0.000 0.000 0.334 97 A CB -1.608 17.392 19.000 -0.000 0.000 3.228 97 A HN 0.392 nan 8.150 nan 0.000 0.445 98 P HA 0.073 nan 4.420 nan 0.000 0.247 98 P C 1.180 178.480 177.300 -0.000 0.000 1.147 98 P CA 0.487 63.587 63.100 -0.000 0.000 0.964 98 P CB -0.007 31.693 31.700 -0.000 0.000 0.944 99 L N 3.284 124.507 121.223 -0.000 0.000 2.017 99 L HA -0.086 4.254 4.340 0.000 0.000 0.208 99 L C 1.350 178.220 176.870 -0.000 0.000 1.073 99 L CA 1.441 56.281 54.840 -0.000 0.000 0.745 99 L CB -0.398 41.661 42.059 0.000 0.000 0.894 99 L HN 0.286 nan 8.230 nan 0.000 0.432 100 I N -0.005 120.565 120.570 -0.000 0.000 2.460 100 I HA 0.247 4.417 4.170 0.000 0.000 0.277 100 I C 0.600 176.717 176.117 -0.000 0.000 1.057 100 I CA -0.466 60.834 61.300 -0.000 0.000 1.179 100 I CB 0.899 38.899 38.000 0.000 0.000 1.329 100 I HN -0.080 nan 8.210 nan 0.000 0.478 101 G N 4.040 112.840 108.800 -0.000 0.000 2.924 101 G HA2 0.286 4.246 3.960 0.000 0.000 0.273 101 G HA3 0.286 4.246 3.960 0.000 0.000 0.273 101 G C 0.852 175.751 174.900 -0.000 0.000 0.734 101 G CA 0.155 45.255 45.100 -0.000 0.000 2.065 101 G HN 0.780 nan 8.290 nan 0.000 0.580 102 G N 1.743 110.543 108.800 -0.000 0.000 2.670 102 G HA2 0.138 4.098 3.960 0.000 0.000 0.215 102 G HA3 0.138 4.098 3.960 0.000 0.000 0.215 102 G C 1.794 176.694 174.900 -0.000 0.000 1.359 102 G CA 0.695 45.795 45.100 -0.000 0.000 0.897 102 G HN 0.606 nan 8.290 nan 0.000 0.552 103 G N -0.242 108.558 108.800 -0.000 0.000 2.537 103 G HA2 0.048 4.008 3.960 0.000 0.000 0.220 103 G HA3 0.048 4.008 3.960 0.000 0.000 0.220 103 G C 0.509 175.409 174.900 -0.001 0.000 1.111 103 G CA 0.280 45.379 45.100 -0.000 0.000 0.748 103 G HN 0.303 nan 8.290 nan 0.000 0.564 104 L N 0.658 121.881 121.223 -0.001 0.000 2.333 104 L HA 0.371 4.711 4.340 0.000 0.000 0.280 104 L C 0.179 177.048 176.870 -0.001 0.000 1.004 104 L CA -0.654 54.185 54.840 -0.001 0.000 0.820 104 L CB 2.294 44.352 42.059 -0.001 0.000 1.247 104 L HN 0.000 nan 8.230 nan 0.000 0.416 105 S N 3.255 118.954 115.700 -0.001 0.000 2.422 105 S HA 0.555 5.025 4.470 0.000 0.000 0.283 105 S C 0.515 175.114 174.600 -0.001 0.000 1.163 105 S CA -0.635 57.564 58.200 -0.001 0.000 1.054 105 S CB 0.595 63.794 63.200 -0.001 0.000 0.967 105 S HN 0.664 nan 8.310 nan 0.000 0.499 106 A N 0.000 122.819 122.820 -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 52.036 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