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 2q73_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKLSELQSHI KEFDYAPEQS EHYFFKLIEE VGELSESIRK GKSGQPTLDE DATA SEQUENCE LKGSVAEELY DVLYYVCALA NIHGVNLEKT HELKEVLNKV K 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 K N 2.287 122.647 120.400 -0.066 0.000 2.319 2 K HA 0.202 4.522 4.320 -0.001 0.000 0.265 2 K C 0.882 177.436 176.600 -0.076 0.000 1.000 2 K CA -0.387 55.864 56.287 -0.061 0.000 0.943 2 K CB 0.700 33.166 32.500 -0.056 0.000 0.950 2 K HN 0.717 nan 8.250 nan 0.000 0.485 3 L N 2.905 124.088 121.223 -0.066 0.000 2.046 3 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 3 L C 2.175 179.001 176.870 -0.074 0.000 1.077 3 L CA 2.117 56.913 54.840 -0.073 0.000 0.747 3 L CB -0.707 41.304 42.059 -0.080 0.000 0.896 3 L HN 0.848 nan 8.230 nan 0.000 0.432 4 S N -1.392 114.271 115.700 -0.062 0.000 2.368 4 S HA -0.212 4.258 4.470 -0.001 0.000 0.225 4 S C 1.812 176.360 174.600 -0.087 0.000 1.030 4 S CA 1.245 59.410 58.200 -0.059 0.000 0.999 4 S CB -0.740 62.437 63.200 -0.038 0.000 0.844 4 S HN 0.629 nan 8.310 nan 0.000 0.459 5 E N 0.942 121.066 120.200 -0.127 0.000 2.072 5 E HA -0.052 4.297 4.350 -0.001 0.000 0.191 5 E C 2.046 178.444 176.600 -0.336 0.000 0.985 5 E CA 1.103 57.354 56.400 -0.249 0.000 0.801 5 E CB -0.325 29.199 29.700 -0.294 0.000 0.750 5 E HN 0.427 nan 8.360 nan 0.000 0.452 6 L N 1.285 122.383 121.223 -0.208 0.000 2.017 6 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 6 L C 2.337 179.164 176.870 -0.072 0.000 1.073 6 L CA 1.862 56.629 54.840 -0.121 0.000 0.745 6 L CB -0.392 41.627 42.059 -0.067 0.000 0.894 6 L HN 0.088 nan 8.230 nan 0.000 0.432 7 Q N -0.898 118.851 119.800 -0.086 0.000 2.084 7 Q HA -0.204 4.136 4.340 -0.001 0.000 0.202 7 Q C 2.268 178.238 176.000 -0.050 0.000 0.978 7 Q CA 2.152 57.905 55.803 -0.083 0.000 0.844 7 Q CB -0.080 28.611 28.738 -0.079 0.000 0.898 7 Q HN 0.787 nan 8.270 nan 0.000 0.426 8 S N -1.274 114.411 115.700 -0.024 0.000 2.406 8 S HA -0.143 4.326 4.470 -0.001 0.000 0.228 8 S C 1.566 176.253 174.600 0.145 0.000 1.020 8 S CA 0.925 59.141 58.200 0.027 0.000 0.965 8 S CB -0.599 62.620 63.200 0.031 0.000 0.798 8 S HN 0.517 nan 8.310 nan 0.000 0.488 9 H N 0.902 119.969 119.070 -0.006 0.000 2.389 9 H HA 0.093 4.649 4.556 -0.001 0.000 0.299 9 H C 2.023 177.394 175.328 0.072 0.000 1.081 9 H CA 1.469 57.535 56.048 0.029 0.000 1.345 9 H CB -0.118 29.658 29.762 0.023 0.000 1.393 9 H HN 0.389 nan 8.280 nan 0.000 0.520 10 I N 0.876 121.539 120.570 0.155 0.000 2.252 10 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 10 I C 2.612 178.810 176.117 0.135 0.000 1.102 10 I CA 1.099 62.465 61.300 0.109 0.000 1.385 10 I CB -0.167 37.730 38.000 -0.172 0.000 1.064 10 I HN 0.152 nan 8.210 nan 0.000 0.414 11 K N 1.274 121.701 120.400 0.045 0.000 2.063 11 K HA -0.238 4.081 4.320 -0.001 0.000 0.208 11 K C 1.939 178.583 176.600 0.073 0.000 1.048 11 K CA 1.697 57.987 56.287 0.006 0.000 0.928 11 K CB -0.022 32.380 32.500 -0.163 0.000 0.713 11 K HN 0.321 nan 8.250 nan 0.000 0.442 12 E N -0.733 119.524 120.200 0.094 0.000 2.118 12 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 12 E C 1.736 178.448 176.600 0.186 0.000 0.992 12 E CA 1.251 57.715 56.400 0.106 0.000 0.804 12 E CB -0.107 29.636 29.700 0.070 0.000 0.741 12 E HN 0.340 nan 8.360 nan 0.000 0.458 13 F N 0.717 120.718 119.950 0.084 0.000 2.387 13 F HA 0.064 4.589 4.527 -0.002 0.000 0.294 13 F C 0.209 176.109 175.800 0.166 0.000 1.093 13 F CA 0.625 58.696 58.000 0.117 0.000 1.420 13 F CB 0.881 39.970 39.000 0.148 0.000 1.086 13 F HN -0.249 nan 8.300 nan 0.000 0.531 14 D N -0.219 120.265 120.400 0.141 0.000 2.445 14 D HA 0.110 4.749 4.640 -0.001 0.000 0.236 14 D C -2.130 174.344 176.300 0.290 0.000 1.315 14 D CA -0.104 53.972 54.000 0.126 0.000 0.924 14 D CB -0.194 40.786 40.800 0.301 0.000 1.447 14 D HN 0.064 nan 8.370 nan 0.000 0.532 15 Y N 2.151 122.504 120.300 0.087 0.000 2.344 15 Y HA 0.622 5.171 4.550 -0.001 0.000 0.328 15 Y C -1.564 174.392 175.900 0.092 0.000 1.067 15 Y CA -0.867 57.270 58.100 0.062 0.000 1.247 15 Y CB 1.365 39.828 38.460 0.005 0.000 1.113 15 Y HN 0.339 nan 8.280 nan 0.000 0.465 16 A N 8.570 131.294 122.820 -0.160 0.000 2.842 16 A HA 0.466 4.785 4.320 -0.001 0.000 0.339 16 A C -2.272 175.179 177.584 -0.222 0.000 1.177 16 A CA -1.401 50.547 52.037 -0.149 0.000 0.797 16 A CB 0.416 19.426 19.000 0.016 0.000 1.094 16 A HN 0.539 nan 8.150 nan 0.000 0.474 17 P HA -0.170 nan 4.420 nan 0.000 0.222 17 P C 0.651 177.852 177.300 -0.166 0.000 1.147 17 P CA 1.211 64.062 63.100 -0.414 0.000 0.790 17 P CB 0.317 31.761 31.700 -0.427 0.000 0.780 18 E N -0.401 119.731 120.200 -0.113 0.000 2.502 18 E HA -0.016 4.334 4.350 -0.001 0.000 0.194 18 E C 0.753 177.351 176.600 -0.004 0.000 1.062 18 E CA 0.224 56.593 56.400 -0.051 0.000 0.867 18 E CB -0.100 29.573 29.700 -0.046 0.000 0.888 18 E HN 0.492 nan 8.360 nan 0.000 0.510 19 Q N 0.202 120.027 119.800 0.042 0.000 2.263 19 Q HA 0.100 4.440 4.340 -0.001 0.000 0.337 19 Q C 1.128 177.276 176.000 0.248 0.000 0.906 19 Q CA -0.143 55.721 55.803 0.102 0.000 1.124 19 Q CB 0.963 29.708 28.738 0.012 0.000 1.255 19 Q HN 0.149 nan 8.270 nan 0.000 0.435 20 S N 0.001 115.804 115.700 0.170 0.000 2.370 20 S HA -0.218 4.251 4.470 -0.001 0.000 0.226 20 S C 1.626 176.357 174.600 0.219 0.000 1.033 20 S CA 0.986 59.303 58.200 0.196 0.000 1.011 20 S CB 0.034 63.242 63.200 0.013 0.000 0.852 20 S HN 0.317 nan 8.310 nan 0.000 0.457 21 E N 1.157 121.416 120.200 0.099 0.000 2.110 21 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 21 E C 1.886 178.488 176.600 0.004 0.000 0.988 21 E CA 1.492 57.856 56.400 -0.061 0.000 0.804 21 E CB -0.702 28.936 29.700 -0.104 0.000 0.745 21 E HN 0.916 nan 8.360 nan 0.000 0.458 22 H N -0.223 118.898 119.070 0.085 0.000 2.321 22 H HA -0.208 4.347 4.556 -0.001 0.000 0.295 22 H C 1.791 177.111 175.328 -0.014 0.000 1.102 22 H CA 2.265 58.339 56.048 0.045 0.000 1.266 22 H CB -0.474 29.176 29.762 -0.186 0.000 1.363 22 H HN 0.198 nan 8.280 nan 0.000 0.492 23 Y N -1.479 118.854 120.300 0.054 0.000 2.293 23 Y HA -0.120 4.430 4.550 -0.000 0.000 0.291 23 Y C 2.368 178.254 175.900 -0.024 0.000 1.137 23 Y CA 0.985 59.105 58.100 0.033 0.000 1.202 23 Y CB -0.401 38.226 38.460 0.278 0.000 0.990 23 Y HN 0.283 nan 8.280 nan 0.000 0.537 24 F N -0.436 119.520 119.950 0.010 0.000 2.128 24 F HA -0.168 4.359 4.527 -0.001 0.000 0.295 24 F C 1.784 177.499 175.800 -0.142 0.000 1.100 24 F CA 1.003 58.947 58.000 -0.093 0.000 1.260 24 F CB -0.717 38.172 39.000 -0.184 0.000 1.009 24 F HN -0.070 nan 8.300 nan 0.000 0.476 25 F N 1.073 120.939 119.950 -0.139 0.000 2.091 25 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 25 F C 2.360 177.919 175.800 -0.402 0.000 1.103 25 F CA 1.443 59.285 58.000 -0.263 0.000 1.228 25 F CB -1.150 37.762 39.000 -0.148 0.000 0.984 25 F HN -0.120 nan 8.300 nan 0.000 0.477 26 K N 0.078 120.267 120.400 -0.351 0.000 2.057 26 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 26 K C 2.175 178.391 176.600 -0.640 0.000 1.049 26 K CA 0.849 56.727 56.287 -0.682 0.000 0.931 26 K CB -1.190 30.486 32.500 -1.374 0.000 0.714 26 K HN 0.257 nan 8.250 nan 0.000 0.440 27 L N 1.537 122.465 121.223 -0.491 0.000 1.990 27 L HA -0.181 4.158 4.340 -0.001 0.000 0.213 27 L C 1.978 178.704 176.870 -0.240 0.000 1.072 27 L CA 1.624 56.324 54.840 -0.233 0.000 0.755 27 L CB -0.465 41.516 42.059 -0.131 0.000 0.889 27 L HN 0.023 nan 8.230 nan 0.000 0.432 28 I N -0.230 120.123 120.570 -0.362 0.000 2.286 28 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 28 I C 2.537 178.560 176.117 -0.158 0.000 1.115 28 I CA 1.512 62.647 61.300 -0.274 0.000 1.392 28 I CB -1.480 36.317 38.000 -0.338 0.000 1.065 28 I HN 0.546 nan 8.210 nan 0.000 0.418 29 E N 1.064 121.166 120.200 -0.163 0.000 2.077 29 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 29 E C 1.912 178.466 176.600 -0.077 0.000 0.989 29 E CA 1.223 57.555 56.400 -0.114 0.000 0.800 29 E CB 0.219 29.840 29.700 -0.131 0.000 0.746 29 E HN 0.375 nan 8.360 nan 0.000 0.452 30 E N 0.170 120.323 120.200 -0.078 0.000 2.152 30 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 30 E C 2.274 178.876 176.600 0.003 0.000 0.983 30 E CA 0.598 56.998 56.400 0.001 0.000 0.818 30 E CB -0.141 29.610 29.700 0.085 0.000 0.758 30 E HN 0.205 nan 8.360 nan 0.000 0.467 31 V N 1.089 120.988 119.914 -0.024 0.000 2.343 31 V HA -0.185 3.934 4.120 -0.001 0.000 0.247 31 V C 2.376 178.460 176.094 -0.015 0.000 1.051 31 V CA 2.023 64.312 62.300 -0.017 0.000 1.036 31 V CB -0.991 30.810 31.823 -0.037 0.000 0.654 31 V HN 0.332 nan 8.190 nan 0.000 0.451 32 G N -0.719 108.064 108.800 -0.028 0.000 2.418 32 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.217 32 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.217 32 G C 1.462 176.356 174.900 -0.009 0.000 1.158 32 G CA 0.742 45.830 45.100 -0.020 0.000 0.771 32 G HN 0.566 nan 8.290 nan 0.000 0.545 33 E N -0.296 119.901 120.200 -0.006 0.000 2.106 33 E HA -0.082 4.267 4.350 -0.001 0.000 0.192 33 E C 2.382 178.990 176.600 0.014 0.000 0.984 33 E CA 0.570 56.973 56.400 0.006 0.000 0.806 33 E CB -0.156 29.552 29.700 0.013 0.000 0.750 33 E HN 0.339 nan 8.360 nan 0.000 0.458 34 L N 1.016 122.250 121.223 0.018 0.000 2.012 34 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 34 L C 2.399 179.277 176.870 0.014 0.000 1.073 34 L CA 1.867 56.720 54.840 0.021 0.000 0.748 34 L CB -0.805 41.269 42.059 0.024 0.000 0.891 34 L HN -0.032 nan 8.230 nan 0.000 0.431 35 S N -0.905 114.799 115.700 0.008 0.000 2.365 35 S HA -0.307 4.162 4.470 -0.001 0.000 0.225 35 S C 2.075 176.679 174.600 0.006 0.000 1.039 35 S CA 1.775 59.978 58.200 0.005 0.000 1.033 35 S CB -0.430 62.770 63.200 0.001 0.000 0.887 35 S HN 0.664 nan 8.310 nan 0.000 0.447 36 E N 0.271 120.474 120.200 0.005 0.000 2.051 36 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 36 E C 2.207 178.811 176.600 0.008 0.000 0.991 36 E CA 1.569 57.972 56.400 0.005 0.000 0.799 36 E CB -0.307 29.395 29.700 0.003 0.000 0.748 36 E HN 0.723 nan 8.360 nan 0.000 0.449 37 S N 0.426 116.133 115.700 0.011 0.000 2.383 37 S HA -0.173 4.296 4.470 -0.001 0.000 0.229 37 S C 2.069 176.676 174.600 0.012 0.000 1.030 37 S CA 1.236 59.444 58.200 0.013 0.000 1.002 37 S CB -0.574 62.638 63.200 0.019 0.000 0.829 37 S HN 0.334 nan 8.310 nan 0.000 0.467 38 I N 1.575 122.152 120.570 0.012 0.000 2.252 38 I HA -0.100 4.069 4.170 -0.001 0.000 0.245 38 I C 3.063 179.185 176.117 0.008 0.000 1.102 38 I CA 1.393 62.700 61.300 0.011 0.000 1.385 38 I CB -0.357 37.650 38.000 0.011 0.000 1.064 38 I HN 0.314 nan 8.210 nan 0.000 0.414 39 R N 1.710 122.214 120.500 0.007 0.000 2.105 39 R HA -0.178 4.162 4.340 -0.001 0.000 0.239 39 R C 1.904 178.207 176.300 0.005 0.000 1.135 39 R CA 1.542 57.646 56.100 0.005 0.000 0.967 39 R CB -0.014 30.288 30.300 0.004 0.000 0.861 39 R HN 0.264 nan 8.270 nan 0.000 0.442 40 K N -0.796 119.607 120.400 0.006 0.000 2.487 40 K HA 0.077 4.396 4.320 -0.001 0.000 0.192 40 K C 0.558 177.161 176.600 0.005 0.000 1.027 40 K CA 0.540 56.830 56.287 0.005 0.000 1.054 40 K CB 0.477 32.980 32.500 0.005 0.000 0.824 40 K HN 0.487 nan 8.250 nan 0.000 0.510 41 G N 2.567 111.371 108.800 0.007 0.000 2.221 41 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.265 41 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.265 41 G C -0.188 174.716 174.900 0.007 0.000 1.041 41 G CA 0.130 45.234 45.100 0.007 0.000 0.807 41 G HN 0.312 nan 8.290 nan 0.000 0.502 42 K N 1.050 121.455 120.400 0.009 0.000 3.006 42 K HA 0.328 4.647 4.320 -0.001 0.000 0.262 42 K C 0.798 177.404 176.600 0.011 0.000 1.289 42 K CA -0.011 56.281 56.287 0.009 0.000 1.245 42 K CB 0.171 32.677 32.500 0.010 0.000 1.614 42 K HN 0.344 nan 8.250 nan 0.000 0.322 43 S N 0.069 115.775 115.700 0.009 0.000 2.694 43 S HA 0.687 5.157 4.470 -0.001 0.000 0.278 43 S C 0.596 175.201 174.600 0.009 0.000 1.152 43 S CA -0.158 58.048 58.200 0.011 0.000 1.010 43 S CB 1.221 64.427 63.200 0.010 0.000 1.104 43 S HN 0.721 nan 8.310 nan 0.000 0.547 44 G N 0.522 109.328 108.800 0.009 0.000 2.728 44 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.294 44 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.294 44 G C -0.985 173.919 174.900 0.007 0.000 1.342 44 G CA -0.497 44.607 45.100 0.007 0.000 0.866 44 G HN 0.674 nan 8.290 nan 0.000 0.534 45 Q N 1.214 121.016 119.800 0.004 0.000 2.398 45 Q HA 0.601 4.940 4.340 -0.001 0.000 0.251 45 Q C -1.553 174.445 176.000 -0.003 0.000 0.999 45 Q CA -1.607 54.197 55.803 0.001 0.000 0.874 45 Q CB 0.996 29.734 28.738 -0.001 0.000 1.215 45 Q HN 0.668 nan 8.270 nan 0.000 0.470 46 P HA 0.181 nan 4.420 nan 0.000 0.274 46 P C -0.401 176.891 177.300 -0.014 0.000 1.231 46 P CA -0.361 62.734 63.100 -0.008 0.000 0.790 46 P CB 0.898 32.594 31.700 -0.007 0.000 0.951 47 T N -0.887 113.659 114.554 -0.013 0.000 2.732 47 T HA 0.074 4.423 4.350 -0.001 0.000 0.287 47 T C 1.351 176.039 174.700 -0.020 0.000 0.993 47 T CA -0.607 61.483 62.100 -0.017 0.000 0.966 47 T CB 0.190 69.050 68.868 -0.013 0.000 1.047 47 T HN 0.230 nan 8.240 nan 0.000 0.527 48 L N 1.059 122.268 121.223 -0.023 0.000 2.043 48 L HA -0.079 4.261 4.340 -0.001 0.000 0.212 48 L C 2.178 179.036 176.870 -0.020 0.000 1.075 48 L CA 2.657 57.482 54.840 -0.026 0.000 0.752 48 L CB -0.907 41.136 42.059 -0.026 0.000 0.891 48 L HN 0.960 nan 8.230 nan 0.000 0.432 49 D N -2.348 118.043 120.400 -0.015 0.000 2.371 49 D HA -0.168 4.471 4.640 -0.001 0.000 0.221 49 D C 1.545 177.839 176.300 -0.009 0.000 0.986 49 D CA 0.821 54.814 54.000 -0.011 0.000 0.899 49 D CB -0.131 40.663 40.800 -0.009 0.000 0.902 49 D HN 0.474 nan 8.370 nan 0.000 0.530 50 E N -0.745 119.450 120.200 -0.010 0.000 2.476 50 E HA 0.109 4.459 4.350 -0.001 0.000 0.199 50 E C 1.365 177.962 176.600 -0.006 0.000 1.021 50 E CA -0.281 56.115 56.400 -0.006 0.000 0.907 50 E CB 0.266 29.963 29.700 -0.006 0.000 0.974 50 E HN 0.154 nan 8.360 nan 0.000 0.489 51 L N 1.596 122.813 121.223 -0.011 0.000 2.046 51 L HA -0.049 4.291 4.340 -0.001 0.000 0.208 51 L C 0.931 177.799 176.870 -0.003 0.000 1.077 51 L CA 1.584 56.417 54.840 -0.012 0.000 0.747 51 L CB -0.129 41.914 42.059 -0.026 0.000 0.896 51 L HN -0.175 nan 8.230 nan 0.000 0.432 52 K N -0.202 120.196 120.400 -0.003 0.000 2.447 52 K HA 0.213 4.533 4.320 -0.001 0.000 0.281 52 K C 0.966 177.570 176.600 0.008 0.000 1.031 52 K CA 0.778 57.067 56.287 0.003 0.000 1.019 52 K CB -0.169 32.332 32.500 0.002 0.000 0.918 52 K HN 0.508 nan 8.250 nan 0.000 0.476 53 G N 2.545 111.354 108.800 0.014 0.000 2.184 53 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.264 53 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.264 53 G C 0.084 174.994 174.900 0.016 0.000 0.975 53 G CA 0.608 45.717 45.100 0.015 0.000 0.642 53 G HN 0.851 nan 8.290 nan 0.000 0.536 54 S N -0.610 115.100 115.700 0.017 0.000 2.584 54 S HA 0.511 4.981 4.470 -0.001 0.000 0.270 54 S C 1.609 176.226 174.600 0.027 0.000 1.346 54 S CA 0.053 58.264 58.200 0.018 0.000 1.018 54 S CB 1.985 65.193 63.200 0.013 0.000 0.899 54 S HN 0.801 nan 8.310 nan 0.000 0.542 55 V N 2.471 122.400 119.914 0.025 0.000 2.332 55 V HA -0.215 3.904 4.120 -0.001 0.000 0.248 55 V C 2.972 179.093 176.094 0.045 0.000 1.055 55 V CA 2.389 64.708 62.300 0.032 0.000 1.038 55 V CB -1.853 29.985 31.823 0.025 0.000 0.651 55 V HN 1.039 nan 8.190 nan 0.000 0.450 56 A N 0.017 122.862 122.820 0.041 0.000 1.892 56 A HA -0.337 3.982 4.320 -0.001 0.000 0.218 56 A C 2.289 179.925 177.584 0.086 0.000 1.188 56 A CA 2.352 54.422 52.037 0.054 0.000 0.631 56 A CB -0.615 18.403 19.000 0.030 0.000 0.822 56 A HN 0.696 nan 8.150 nan 0.000 0.447 57 E N -0.501 119.739 120.200 0.066 0.000 2.051 57 E HA -0.238 4.112 4.350 -0.001 0.000 0.192 57 E C 1.773 178.453 176.600 0.133 0.000 0.991 57 E CA 1.500 57.953 56.400 0.089 0.000 0.799 57 E CB -0.135 29.594 29.700 0.049 0.000 0.748 57 E HN 0.553 nan 8.360 nan 0.000 0.449 58 E N 0.698 120.955 120.200 0.094 0.000 2.106 58 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 58 E C 2.360 179.019 176.600 0.100 0.000 0.984 58 E CA 0.667 57.122 56.400 0.090 0.000 0.806 58 E CB -0.293 29.442 29.700 0.058 0.000 0.750 58 E HN 0.415 nan 8.360 nan 0.000 0.458 59 L N -0.070 121.211 121.223 0.095 0.000 2.017 59 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 59 L C 2.592 179.522 176.870 0.100 0.000 1.073 59 L CA 1.400 56.291 54.840 0.084 0.000 0.745 59 L CB -0.543 41.560 42.059 0.073 0.000 0.894 59 L HN 0.111 nan 8.230 nan 0.000 0.432 60 Y N 1.184 121.513 120.300 0.048 0.000 2.165 60 Y HA -0.310 4.240 4.550 -0.001 0.000 0.286 60 Y C 2.290 178.249 175.900 0.099 0.000 1.155 60 Y CA 1.898 60.033 58.100 0.059 0.000 1.164 60 Y CB -0.170 38.313 38.460 0.038 0.000 0.978 60 Y HN 0.241 nan 8.280 nan 0.000 0.513 61 D N -0.670 119.834 120.400 0.175 0.000 2.144 61 D HA -0.171 4.469 4.640 -0.001 0.000 0.199 61 D C 2.410 178.823 176.300 0.187 0.000 0.984 61 D CA 1.502 55.602 54.000 0.166 0.000 0.834 61 D CB -0.467 40.454 40.800 0.201 0.000 0.955 61 D HN 0.311 nan 8.370 nan 0.000 0.465 62 V N 1.116 121.106 119.914 0.127 0.000 2.295 62 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 62 V C 2.482 178.617 176.094 0.068 0.000 1.049 62 V CA 1.118 63.492 62.300 0.123 0.000 1.024 62 V CB -0.500 31.364 31.823 0.068 0.000 0.648 62 V HN 0.150 nan 8.190 nan 0.000 0.447 63 L N -0.361 120.834 121.223 -0.047 0.000 2.043 63 L HA -0.243 4.096 4.340 -0.001 0.000 0.212 63 L C 2.290 179.044 176.870 -0.194 0.000 1.075 63 L CA 2.272 57.029 54.840 -0.138 0.000 0.752 63 L CB -0.930 40.995 42.059 -0.224 0.000 0.891 63 L HN 0.481 nan 8.230 nan 0.000 0.432 64 Y N -1.040 119.008 120.300 -0.421 0.000 2.128 64 Y HA -0.336 4.214 4.550 -0.000 0.000 0.284 64 Y C 2.223 177.921 175.900 -0.337 0.000 1.154 64 Y CA 2.233 60.069 58.100 -0.440 0.000 1.149 64 Y CB -0.500 37.659 38.460 -0.501 0.000 0.976 64 Y HN 0.288 nan 8.280 nan 0.000 0.505 65 Y N -1.482 118.926 120.300 0.180 0.000 2.373 65 Y HA -0.174 4.375 4.550 -0.002 0.000 0.293 65 Y C 2.447 178.371 175.900 0.040 0.000 1.129 65 Y CA 1.123 59.317 58.100 0.155 0.000 1.226 65 Y CB -0.427 38.154 38.460 0.202 0.000 1.000 65 Y HN -0.030 nan 8.280 nan 0.000 0.549 66 V N -1.257 118.718 119.914 0.102 0.000 2.287 66 V HA -0.365 3.754 4.120 -0.001 0.000 0.248 66 V C 2.274 178.351 176.094 -0.030 0.000 1.053 66 V CA 1.799 64.123 62.300 0.040 0.000 1.027 66 V CB -0.833 30.997 31.823 0.010 0.000 0.646 66 V HN 0.541 nan 8.190 nan 0.000 0.447 67 C N 0.026 119.253 119.300 -0.121 0.000 2.429 67 C HA -0.060 4.399 4.460 -0.001 0.000 0.277 67 C C 3.075 177.951 174.990 -0.189 0.000 1.262 67 C CA 0.683 59.602 59.018 -0.165 0.000 1.733 67 C CB -1.359 26.241 27.740 -0.232 0.000 2.010 67 C HN 0.640 nan 8.230 nan 0.000 0.483 68 A N 0.302 122.957 122.820 -0.274 0.000 1.902 68 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 68 A C 2.104 179.540 177.584 -0.247 0.000 1.181 68 A CA 1.424 53.284 52.037 -0.295 0.000 0.623 68 A CB -0.614 18.233 19.000 -0.255 0.000 0.818 68 A HN 0.601 nan 8.150 nan 0.000 0.443 69 L N -0.758 120.434 121.223 -0.052 0.000 2.083 69 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 69 L C 3.080 180.024 176.870 0.124 0.000 1.083 69 L CA 0.967 55.863 54.840 0.093 0.000 0.752 69 L CB -0.462 41.727 42.059 0.216 0.000 0.899 69 L HN 0.444 nan 8.230 nan 0.000 0.433 70 A N 0.188 123.032 122.820 0.040 0.000 1.902 70 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 70 A C 2.070 179.670 177.584 0.028 0.000 1.181 70 A CA 1.912 53.973 52.037 0.039 0.000 0.623 70 A CB -0.557 18.439 19.000 -0.006 0.000 0.818 70 A HN 0.444 nan 8.150 nan 0.000 0.443 71 N N 0.326 119.013 118.700 -0.021 0.000 2.084 71 N HA -0.134 4.605 4.740 -0.001 0.000 0.190 71 N C 1.600 177.178 175.510 0.113 0.000 1.030 71 N CA 1.546 54.591 53.050 -0.008 0.000 0.849 71 N CB -0.466 37.999 38.487 -0.036 0.000 1.012 71 N HN 0.348 nan 8.380 nan 0.000 0.423 72 I N 1.162 121.747 120.570 0.025 0.000 2.194 72 I HA -0.233 3.937 4.170 -0.001 0.000 0.246 72 I C 1.398 177.386 176.117 -0.216 0.000 1.093 72 I CA 1.497 62.716 61.300 -0.135 0.000 1.355 72 I CB -1.138 36.642 38.000 -0.367 0.000 1.046 72 I HN 0.291 nan 8.210 nan 0.000 0.413 73 H N 0.177 119.255 119.070 0.014 0.000 2.520 73 H HA 0.271 4.826 4.556 -0.001 0.000 0.284 73 H C 1.329 176.662 175.328 0.009 0.000 1.037 73 H CA 0.702 56.755 56.048 0.007 0.000 1.168 73 H CB 0.217 29.976 29.762 -0.005 0.000 1.497 73 H HN 0.414 nan 8.280 nan 0.000 0.547 74 G N 1.509 110.359 108.800 0.083 0.000 2.221 74 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.265 74 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.265 74 G C 0.121 175.044 174.900 0.039 0.000 1.041 74 G CA 0.440 45.569 45.100 0.048 0.000 0.807 74 G HN 0.220 nan 8.290 nan 0.000 0.502 75 V N 0.604 120.545 119.914 0.045 0.000 2.439 75 V HA 0.481 4.600 4.120 -0.001 0.000 0.282 75 V C 0.394 176.491 176.094 0.004 0.000 1.039 75 V CA -1.098 61.218 62.300 0.027 0.000 0.913 75 V CB 1.826 33.669 31.823 0.034 0.000 0.983 75 V HN 0.402 nan 8.190 nan 0.000 0.460 76 N N 4.120 122.820 118.700 0.001 0.000 2.485 76 N HA 0.323 5.063 4.740 -0.001 0.000 0.243 76 N C 0.593 176.105 175.510 0.004 0.000 0.987 76 N CA -0.237 52.810 53.050 -0.005 0.000 0.940 76 N CB 1.353 39.837 38.487 -0.005 0.000 1.122 76 N HN 0.631 nan 8.380 nan 0.000 0.509 77 L N 2.184 123.405 121.223 -0.002 0.000 2.093 77 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 77 L C 2.094 178.986 176.870 0.038 0.000 1.085 77 L CA 0.967 55.811 54.840 0.007 0.000 0.755 77 L CB -0.140 41.908 42.059 -0.019 0.000 0.904 77 L HN 0.534 nan 8.230 nan 0.000 0.435 78 E N 0.807 121.025 120.200 0.031 0.000 2.051 78 E HA -0.267 4.083 4.350 -0.001 0.000 0.192 78 E C 2.062 178.711 176.600 0.083 0.000 0.991 78 E CA 1.462 57.905 56.400 0.071 0.000 0.799 78 E CB 0.025 29.747 29.700 0.036 0.000 0.748 78 E HN 0.078 nan 8.360 nan 0.000 0.449 79 K N -0.380 120.043 120.400 0.038 0.000 2.057 79 K HA -0.051 4.269 4.320 -0.001 0.000 0.207 79 K C 2.041 178.653 176.600 0.021 0.000 1.049 79 K CA 1.992 58.291 56.287 0.020 0.000 0.931 79 K CB -0.746 31.758 32.500 0.006 0.000 0.714 79 K HN 0.180 nan 8.250 nan 0.000 0.440 80 T N 0.009 114.585 114.554 0.036 0.000 2.708 80 T HA -0.187 4.162 4.350 -0.001 0.000 0.266 80 T C 1.597 176.335 174.700 0.063 0.000 1.037 80 T CA 1.575 63.697 62.100 0.037 0.000 1.146 80 T CB -0.540 68.349 68.868 0.034 0.000 0.865 80 T HN 0.456 nan 8.240 nan 0.000 0.435 81 H N 1.272 120.335 119.070 -0.012 0.000 2.319 81 H HA -0.126 4.430 4.556 -0.001 0.000 0.297 81 H C 2.162 177.484 175.328 -0.009 0.000 1.097 81 H CA 1.889 57.931 56.048 -0.010 0.000 1.285 81 H CB -0.003 29.752 29.762 -0.012 0.000 1.368 81 H HN 0.485 nan 8.280 nan 0.000 0.495 82 E N 0.348 120.455 120.200 -0.154 0.000 2.085 82 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 82 E C 2.651 179.171 176.600 -0.134 0.000 0.994 82 E CA 1.111 57.392 56.400 -0.199 0.000 0.801 82 E CB 0.029 29.675 29.700 -0.091 0.000 0.743 82 E HN 0.472 nan 8.360 nan 0.000 0.453 83 L N 0.866 122.047 121.223 -0.070 0.000 2.046 83 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 83 L C 2.461 179.302 176.870 -0.047 0.000 1.077 83 L CA 0.977 55.789 54.840 -0.046 0.000 0.747 83 L CB -0.278 41.767 42.059 -0.022 0.000 0.896 83 L HN 0.007 nan 8.230 nan 0.000 0.432 84 K N -0.022 120.353 120.400 -0.042 0.000 2.057 84 K HA -0.152 4.168 4.320 -0.001 0.000 0.207 84 K C 1.967 178.535 176.600 -0.054 0.000 1.049 84 K CA 1.111 57.383 56.287 -0.026 0.000 0.931 84 K CB -0.295 32.216 32.500 0.017 0.000 0.714 84 K HN 0.330 nan 8.250 nan 0.000 0.440 85 E N 0.765 120.887 120.200 -0.129 0.000 2.130 85 E HA -0.161 4.188 4.350 -0.001 0.000 0.196 85 E C 2.176 178.724 176.600 -0.087 0.000 0.998 85 E CA 0.948 57.260 56.400 -0.145 0.000 0.806 85 E CB -0.304 29.228 29.700 -0.279 0.000 0.738 85 E HN 0.030 nan 8.360 nan 0.000 0.459 86 V N 1.562 121.428 119.914 -0.079 0.000 2.261 86 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 86 V C 2.563 178.636 176.094 -0.035 0.000 1.047 86 V CA 1.509 63.779 62.300 -0.051 0.000 1.015 86 V CB -0.521 31.275 31.823 -0.045 0.000 0.642 86 V HN 0.196 nan 8.190 nan 0.000 0.446 87 L N -0.010 121.195 121.223 -0.030 0.000 2.046 87 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 87 L C 2.271 179.131 176.870 -0.015 0.000 1.077 87 L CA 2.044 56.872 54.840 -0.019 0.000 0.747 87 L CB -0.836 41.214 42.059 -0.014 0.000 0.896 87 L HN 0.456 nan 8.230 nan 0.000 0.432 88 N N -0.084 118.606 118.700 -0.017 0.000 2.104 88 N HA -0.207 4.532 4.740 -0.001 0.000 0.190 88 N C 1.699 177.203 175.510 -0.011 0.000 1.024 88 N CA 1.096 54.140 53.050 -0.010 0.000 0.853 88 N CB -0.034 38.449 38.487 -0.007 0.000 1.008 88 N HN 0.346 nan 8.380 nan 0.000 0.424 89 K N 0.527 120.917 120.400 -0.017 0.000 2.217 89 K HA -0.015 4.304 4.320 -0.001 0.000 0.202 89 K C 1.965 178.558 176.600 -0.012 0.000 1.051 89 K CA 0.545 56.823 56.287 -0.014 0.000 0.952 89 K CB 0.105 32.593 32.500 -0.019 0.000 0.736 89 K HN 0.009 nan 8.250 nan 0.000 0.453 90 V N 1.683 121.590 119.914 -0.013 0.000 2.270 90 V HA -0.186 3.933 4.120 -0.001 0.000 0.245 90 V C 1.224 177.314 176.094 -0.007 0.000 1.043 90 V CA 1.524 63.818 62.300 -0.010 0.000 1.014 90 V CB -0.237 31.580 31.823 -0.011 0.000 0.645 90 V HN 0.255 nan 8.190 nan 0.000 0.447 91 K N 0.000 120.396 120.400 -0.006 0.000 2.780 91 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 91 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 91 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543