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 3hkz_1_F DATA FIRST_RESID 1 DATA SEQUENCE MSSVYIVEEH YIPYSVAKKL LTDVIRSGGS SNLLQRTYDY LNSVEKCDAE DATA SEQUENCE SAQKVIEELS NIVSREDVRA ILASICPTTS DEVRSILVM 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 S N -1.244 114.450 115.700 -0.010 0.000 2.769 2 S HA 0.222 4.692 4.470 -0.000 0.000 0.258 2 S C 1.215 175.819 174.600 0.008 0.000 1.080 2 S CA 0.549 58.748 58.200 -0.001 0.000 0.943 2 S CB -0.300 62.897 63.200 -0.005 0.000 0.893 2 S HN 0.945 nan 8.310 nan 0.000 0.490 3 S N 2.401 118.107 115.700 0.010 0.000 2.317 3 S HA 0.152 4.622 4.470 -0.000 0.000 0.182 3 S C 1.400 176.023 174.600 0.038 0.000 1.327 3 S CA 1.173 59.386 58.200 0.022 0.000 2.118 3 S CB -0.852 62.362 63.200 0.024 0.000 0.645 3 S HN 0.526 nan 8.310 nan 0.000 0.358 4 V N -2.008 117.946 119.914 0.067 0.000 3.245 4 V HA 0.458 4.578 4.120 -0.000 0.000 0.246 4 V C -0.620 175.600 176.094 0.209 0.000 1.487 4 V CA -0.098 62.263 62.300 0.101 0.000 1.154 4 V CB 0.024 31.892 31.823 0.076 0.000 0.971 4 V HN 0.661 nan 8.190 nan 0.000 0.443 5 Y N -0.232 120.063 120.300 -0.008 0.000 2.604 5 Y HA 0.636 5.186 4.550 0.000 0.000 0.331 5 Y C -1.549 174.343 175.900 -0.013 0.000 1.158 5 Y CA -1.332 56.763 58.100 -0.009 0.000 1.056 5 Y CB 1.815 40.271 38.460 -0.007 0.000 1.330 5 Y HN -0.098 nan 8.280 nan 0.000 0.457 6 I N 5.150 125.510 120.570 -0.349 0.000 2.378 6 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 6 I C 0.332 176.326 176.117 -0.205 0.000 0.992 6 I CA -0.488 60.679 61.300 -0.222 0.000 1.154 6 I CB 1.207 39.061 38.000 -0.243 0.000 1.315 6 I HN 0.523 nan 8.210 nan 0.000 0.448 7 V N 5.451 125.367 119.914 0.003 0.000 2.300 7 V HA 0.040 4.160 4.120 -0.000 0.000 0.233 7 V C 0.601 176.692 176.094 -0.005 0.000 1.052 7 V CA 1.055 63.396 62.300 0.069 0.000 1.026 7 V CB -0.184 31.700 31.823 0.101 0.000 0.661 7 V HN 0.731 nan 8.190 nan 0.000 0.470 8 E N -0.891 119.302 120.200 -0.011 0.000 2.292 8 E HA 0.556 4.906 4.350 -0.000 0.000 0.272 8 E C -0.955 175.580 176.600 -0.107 0.000 0.881 8 E CA -0.329 56.046 56.400 -0.042 0.000 0.754 8 E CB 2.694 32.428 29.700 0.057 0.000 1.201 8 E HN 0.389 nan 8.360 nan 0.000 0.425 9 E N 2.026 122.027 120.200 -0.332 0.000 2.246 9 E HA 0.333 4.683 4.350 -0.000 0.000 0.266 9 E C -1.496 174.707 176.600 -0.662 0.000 0.880 9 E CA -0.681 55.504 56.400 -0.359 0.000 0.762 9 E CB 1.000 30.545 29.700 -0.259 0.000 1.180 9 E HN 0.459 nan 8.360 nan 0.000 0.416 10 H N 2.381 121.399 119.070 -0.086 0.000 2.974 10 H HA 0.219 4.775 4.556 -0.000 0.000 0.366 10 H C -1.285 173.993 175.328 -0.083 0.000 1.155 10 H CA -0.569 55.475 56.048 -0.005 0.000 1.186 10 H CB 1.012 30.793 29.762 0.032 0.000 1.799 10 H HN 0.464 nan 8.280 nan 0.000 0.541 11 Y N 1.916 122.299 120.300 0.138 0.000 2.334 11 Y HA 0.368 4.918 4.550 -0.000 0.000 0.328 11 Y C 0.945 176.906 175.900 0.102 0.000 1.130 11 Y CA -0.736 57.422 58.100 0.096 0.000 1.163 11 Y CB 1.040 39.546 38.460 0.076 0.000 1.207 11 Y HN 0.421 nan 8.280 nan 0.000 0.471 12 I N 1.834 122.537 120.570 0.223 0.000 2.689 12 I HA 0.721 4.891 4.170 -0.000 0.000 0.299 12 I C -2.763 173.479 176.117 0.208 0.000 1.059 12 I CA -2.622 58.781 61.300 0.172 0.000 1.055 12 I CB 2.078 40.146 38.000 0.112 0.000 1.243 12 I HN 0.285 nan 8.210 nan 0.000 0.425 13 P HA 0.151 nan 4.420 nan 0.000 0.274 13 P C -0.158 177.343 177.300 0.335 0.000 1.246 13 P CA -0.089 63.169 63.100 0.264 0.000 0.795 13 P CB 0.474 32.241 31.700 0.112 0.000 1.006 14 Y N -0.124 120.193 120.300 0.028 0.000 2.274 14 Y HA -0.192 4.358 4.550 -0.000 0.000 0.290 14 Y C 2.679 178.572 175.900 -0.012 0.000 1.145 14 Y CA 1.320 59.424 58.100 0.006 0.000 1.203 14 Y CB -2.044 36.392 38.460 -0.040 0.000 0.984 14 Y HN 0.345 nan 8.280 nan 0.000 0.533 15 S N -0.246 115.540 115.700 0.144 0.000 2.343 15 S HA -0.174 4.296 4.470 -0.000 0.000 0.219 15 S C 2.229 176.866 174.600 0.062 0.000 1.033 15 S CA 1.315 59.555 58.200 0.066 0.000 1.014 15 S CB -1.263 61.954 63.200 0.028 0.000 0.915 15 S HN 0.190 nan 8.310 nan 0.000 0.435 16 V N 3.370 123.325 119.914 0.068 0.000 2.250 16 V HA -0.326 3.794 4.120 -0.000 0.000 0.253 16 V C 3.097 179.224 176.094 0.055 0.000 1.065 16 V CA 2.104 64.437 62.300 0.056 0.000 1.039 16 V CB -1.712 30.150 31.823 0.064 0.000 0.647 16 V HN 0.677 nan 8.190 nan 0.000 0.446 17 A N -0.407 122.456 122.820 0.073 0.000 1.903 17 A HA -0.370 3.950 4.320 -0.000 0.000 0.219 17 A C 2.180 179.796 177.584 0.053 0.000 1.191 17 A CA 2.674 54.749 52.037 0.063 0.000 0.638 17 A CB -0.608 18.434 19.000 0.069 0.000 0.823 17 A HN 0.626 nan 8.150 nan 0.000 0.451 18 K N -0.009 120.422 120.400 0.050 0.000 2.000 18 K HA -0.198 4.122 4.320 -0.000 0.000 0.218 18 K C 1.918 178.530 176.600 0.021 0.000 1.053 18 K CA 1.843 58.153 56.287 0.037 0.000 0.946 18 K CB -0.213 32.304 32.500 0.028 0.000 0.723 18 K HN 0.371 nan 8.250 nan 0.000 0.446 19 K N 0.857 121.268 120.400 0.018 0.000 2.280 19 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 19 K C 1.872 178.476 176.600 0.006 0.000 1.047 19 K CA 1.174 57.466 56.287 0.008 0.000 0.942 19 K CB -0.198 32.307 32.500 0.008 0.000 0.739 19 K HN 0.290 nan 8.250 nan 0.000 0.457 20 L N -0.204 121.028 121.223 0.015 0.000 2.554 20 L HA 0.145 4.485 4.340 -0.000 0.000 0.225 20 L C 1.965 178.842 176.870 0.012 0.000 1.104 20 L CA 0.170 55.019 54.840 0.014 0.000 0.866 20 L CB -0.117 41.956 42.059 0.022 0.000 1.047 20 L HN 0.011 nan 8.230 nan 0.000 0.468 21 L N -1.239 119.993 121.223 0.015 0.000 2.500 21 L HA 0.054 4.394 4.340 -0.000 0.000 0.219 21 L C 2.385 179.225 176.870 -0.050 0.000 1.057 21 L CA 0.306 55.151 54.840 0.009 0.000 0.854 21 L CB -0.132 41.966 42.059 0.066 0.000 1.078 21 L HN 0.069 nan 8.230 nan 0.000 0.480 22 T N -0.163 114.365 114.554 -0.043 0.000 2.737 22 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 22 T C 1.223 175.878 174.700 -0.075 0.000 1.040 22 T CA 1.773 63.831 62.100 -0.070 0.000 1.142 22 T CB -0.296 68.549 68.868 -0.038 0.000 0.861 22 T HN 0.299 nan 8.240 nan 0.000 0.456 23 D N 0.898 121.269 120.400 -0.049 0.000 2.190 23 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 23 D C 1.887 178.154 176.300 -0.055 0.000 0.992 23 D CA 0.777 54.752 54.000 -0.041 0.000 0.854 23 D CB -0.392 40.394 40.800 -0.023 0.000 0.936 23 D HN 0.345 nan 8.370 nan 0.000 0.462 24 V N 0.506 120.376 119.914 -0.073 0.000 3.650 24 V HA 0.063 4.183 4.120 -0.000 0.000 0.271 24 V C 1.909 177.917 176.094 -0.143 0.000 1.281 24 V CA 0.248 62.501 62.300 -0.079 0.000 1.120 24 V CB -0.431 31.366 31.823 -0.043 0.000 0.856 24 V HN 0.187 nan 8.190 nan 0.000 0.443 25 I N -0.375 120.072 120.570 -0.205 0.000 3.564 25 I HA 0.050 4.220 4.170 -0.000 0.000 0.294 25 I C 2.245 178.290 176.117 -0.121 0.000 1.289 25 I CA 0.728 61.891 61.300 -0.228 0.000 1.325 25 I CB -0.428 37.401 38.000 -0.284 0.000 1.039 25 I HN 0.170 nan 8.210 nan 0.000 0.474 26 R N 0.630 121.078 120.500 -0.088 0.000 2.280 26 R HA 0.039 4.379 4.340 -0.000 0.000 0.195 26 R C 2.250 178.525 176.300 -0.042 0.000 0.935 26 R CA 0.924 56.991 56.100 -0.055 0.000 1.033 26 R CB 0.050 30.324 30.300 -0.043 0.000 0.964 26 R HN 0.418 nan 8.270 nan 0.000 0.489 27 S N -0.910 114.763 115.700 -0.045 0.000 2.503 27 S HA 0.268 4.738 4.470 -0.000 0.000 0.215 27 S C 0.824 175.407 174.600 -0.028 0.000 1.003 27 S CA 0.255 58.437 58.200 -0.029 0.000 0.910 27 S CB 0.831 64.019 63.200 -0.020 0.000 0.790 27 S HN 0.375 nan 8.310 nan 0.000 0.514 28 G N -0.540 108.232 108.800 -0.046 0.000 2.353 28 G HA2 0.377 4.337 3.960 -0.000 0.000 0.424 28 G HA3 0.377 4.337 3.960 -0.000 0.000 0.424 28 G C 0.055 174.925 174.900 -0.051 0.000 1.320 28 G CA -0.454 44.624 45.100 -0.036 0.000 0.995 28 G HN 0.721 nan 8.290 nan 0.000 0.580 29 G N -0.686 108.110 108.800 -0.007 0.000 2.529 29 G HA2 0.722 4.682 3.960 -0.000 0.000 0.234 29 G HA3 0.722 4.682 3.960 -0.000 0.000 0.234 29 G C 1.100 176.094 174.900 0.157 0.000 1.527 29 G CA 1.892 47.029 45.100 0.061 0.000 1.062 29 G HN 2.190 nan 8.290 nan 0.000 0.558 30 S N -3.055 112.786 115.700 0.235 0.000 4.135 30 S HA 0.605 5.075 4.470 -0.000 0.000 0.190 30 S C 0.487 175.141 174.600 0.090 0.000 1.236 30 S CA 0.825 59.130 58.200 0.174 0.000 1.194 30 S CB 0.611 63.951 63.200 0.234 0.000 1.975 30 S HN 1.465 nan 8.310 nan 0.000 0.727 31 S N 0.746 116.473 115.700 0.045 0.000 4.226 31 S HA 0.448 4.918 4.470 -0.000 0.000 0.268 31 S C 0.487 175.071 174.600 -0.027 0.000 1.036 31 S CA -0.354 57.852 58.200 0.011 0.000 1.278 31 S CB -0.516 62.687 63.200 0.005 0.000 1.727 31 S HN 0.434 nan 8.310 nan 0.000 0.608 32 N N 1.001 119.680 118.700 -0.034 0.000 2.047 32 N HA 0.095 4.835 4.740 -0.000 0.000 0.193 32 N C 0.345 175.810 175.510 -0.075 0.000 1.055 32 N CA 1.208 54.231 53.050 -0.044 0.000 0.847 32 N CB -0.502 37.964 38.487 -0.034 0.000 1.038 32 N HN 0.351 nan 8.380 nan 0.000 0.427 33 L N 1.641 122.813 121.223 -0.084 0.000 2.783 33 L HA 0.293 4.633 4.340 -0.000 0.000 0.235 33 L C 0.877 177.656 176.870 -0.151 0.000 1.260 33 L CA 0.086 54.860 54.840 -0.110 0.000 1.184 33 L CB 0.379 42.387 42.059 -0.085 0.000 1.472 33 L HN 0.184 nan 8.230 nan 0.000 0.426 34 L N -1.382 119.700 121.223 -0.235 0.000 2.598 34 L HA 0.033 4.373 4.340 -0.000 0.000 0.284 34 L C 1.626 177.957 176.870 -0.899 0.000 1.073 34 L CA 0.327 54.934 54.840 -0.388 0.000 1.361 34 L CB 0.341 42.263 42.059 -0.229 0.000 2.544 34 L HN 0.351 nan 8.230 nan 0.000 0.561 35 Q N 0.555 119.978 119.800 -0.629 0.000 2.230 35 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 35 Q C 1.672 177.469 176.000 -0.338 0.000 0.963 35 Q CA 1.124 56.583 55.803 -0.574 0.000 0.866 35 Q CB 0.180 28.890 28.738 -0.048 0.000 0.931 35 Q HN 0.303 nan 8.270 nan 0.000 0.452 36 R N -0.362 119.991 120.500 -0.245 0.000 2.328 36 R HA -0.035 4.305 4.340 -0.000 0.000 0.207 36 R C 1.329 177.578 176.300 -0.084 0.000 1.056 36 R CA 1.042 57.072 56.100 -0.116 0.000 1.016 36 R CB 0.189 30.427 30.300 -0.104 0.000 0.872 36 R HN 0.191 nan 8.270 nan 0.000 0.471 37 T N -1.058 113.377 114.554 -0.198 0.000 3.044 37 T HA 0.022 4.372 4.350 -0.000 0.000 0.255 37 T C 1.278 176.047 174.700 0.115 0.000 1.073 37 T CA 0.482 62.558 62.100 -0.041 0.000 1.125 37 T CB -0.022 68.777 68.868 -0.114 0.000 0.908 37 T HN 0.330 nan 8.240 nan 0.000 0.480 38 Y N 1.599 121.935 120.300 0.059 0.000 2.293 38 Y HA -0.080 4.470 4.550 -0.000 0.000 0.291 38 Y C 2.374 178.301 175.900 0.046 0.000 1.137 38 Y CA 0.151 58.276 58.100 0.042 0.000 1.202 38 Y CB -0.014 38.463 38.460 0.028 0.000 0.990 38 Y HN 0.168 nan 8.280 nan 0.000 0.537 39 D N -1.012 119.508 120.400 0.199 0.000 2.259 39 D HA -0.129 4.511 4.640 -0.000 0.000 0.216 39 D C 1.744 178.118 176.300 0.124 0.000 0.961 39 D CA 0.641 54.722 54.000 0.136 0.000 0.878 39 D CB -0.526 40.341 40.800 0.112 0.000 1.009 39 D HN 0.323 nan 8.370 nan 0.000 0.490 40 Y N 2.049 122.369 120.300 0.033 0.000 2.256 40 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 40 Y C 1.971 177.901 175.900 0.051 0.000 1.155 40 Y CA 1.232 59.349 58.100 0.027 0.000 1.203 40 Y CB -0.405 38.053 38.460 -0.003 0.000 0.980 40 Y HN -0.110 nan 8.280 nan 0.000 0.530 41 L N 0.191 121.311 121.223 -0.171 0.000 2.027 41 L HA -0.196 4.144 4.340 -0.000 0.000 0.206 41 L C 0.792 177.583 176.870 -0.133 0.000 1.074 41 L CA 1.128 55.836 54.840 -0.220 0.000 0.745 41 L CB -0.644 41.401 42.059 -0.023 0.000 0.898 41 L HN 0.073 nan 8.230 nan 0.000 0.433 42 N N 0.147 118.821 118.700 -0.043 0.000 3.127 42 N HA -0.022 4.718 4.740 -0.000 0.000 0.317 42 N C 0.585 176.076 175.510 -0.032 0.000 1.242 42 N CA 0.629 53.666 53.050 -0.022 0.000 1.203 42 N CB 0.090 38.585 38.487 0.013 0.000 1.462 42 N HN 0.324 nan 8.380 nan 0.000 0.546 43 S N -2.928 112.723 115.700 -0.081 0.000 2.184 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.253 43 S C 0.123 174.671 174.600 -0.086 0.000 0.950 43 S CA -0.360 57.804 58.200 -0.060 0.000 1.541 43 S CB 0.077 63.263 63.200 -0.022 0.000 1.172 43 S HN -0.047 nan 8.310 nan 0.000 0.577 44 V N 2.748 122.570 119.914 -0.153 0.000 2.854 44 V HA 0.443 4.563 4.120 -0.000 0.000 0.366 44 V C -0.249 175.802 176.094 -0.071 0.000 1.322 44 V CA -0.419 61.816 62.300 -0.107 0.000 1.243 44 V CB 0.218 31.974 31.823 -0.112 0.000 1.337 44 V HN 0.358 nan 8.190 nan 0.000 0.585 45 E N 1.326 121.493 120.200 -0.055 0.000 2.257 45 E HA 0.298 4.648 4.350 -0.000 0.000 0.278 45 E C 0.093 176.671 176.600 -0.037 0.000 1.049 45 E CA -0.010 56.369 56.400 -0.035 0.000 0.876 45 E CB 1.806 31.492 29.700 -0.023 0.000 1.035 45 E HN 0.383 nan 8.360 nan 0.000 0.419 46 K N 0.685 121.061 120.400 -0.040 0.000 2.511 46 K HA 0.171 4.491 4.320 -0.000 0.000 0.206 46 K C 0.061 176.643 176.600 -0.030 0.000 1.333 46 K CA 0.243 56.506 56.287 -0.041 0.000 0.957 46 K CB 0.737 33.200 32.500 -0.061 0.000 1.172 46 K HN 0.486 nan 8.250 nan 0.000 0.547 47 C N 0.074 119.359 119.300 -0.026 0.000 3.295 47 C HA 0.524 4.984 4.460 -0.000 0.000 0.370 47 C C -1.133 173.853 174.990 -0.008 0.000 1.974 47 C CA -1.030 57.978 59.018 -0.017 0.000 1.282 47 C CB 1.080 28.809 27.740 -0.018 0.000 2.380 47 C HN 0.488 nan 8.230 nan 0.000 0.443 48 D N -0.434 119.964 120.400 -0.003 0.000 2.801 48 D HA 0.504 5.144 4.640 -0.000 0.000 0.277 48 D C 0.818 177.122 176.300 0.007 0.000 1.125 48 D CA 0.229 54.231 54.000 0.003 0.000 1.102 48 D CB 1.064 41.864 40.800 0.001 0.000 1.400 48 D HN 0.594 nan 8.370 nan 0.000 0.601 49 A N 0.293 123.119 122.820 0.009 0.000 1.849 49 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 49 A C 1.999 179.586 177.584 0.005 0.000 1.202 49 A CA 2.495 54.538 52.037 0.010 0.000 0.629 49 A CB -1.246 17.759 19.000 0.008 0.000 0.834 49 A HN 0.747 nan 8.150 nan 0.000 0.447 50 E N -0.173 120.028 120.200 0.001 0.000 2.333 50 E HA -0.123 4.227 4.350 -0.000 0.000 0.198 50 E C 1.986 178.585 176.600 -0.002 0.000 1.007 50 E CA 1.312 57.712 56.400 -0.001 0.000 0.845 50 E CB -0.035 29.664 29.700 -0.002 0.000 0.766 50 E HN 0.796 nan 8.360 nan 0.000 0.507 51 S N -0.522 115.177 115.700 -0.002 0.000 2.438 51 S HA 0.161 4.631 4.470 -0.000 0.000 0.220 51 S C 2.231 176.829 174.600 -0.003 0.000 1.045 51 S CA 0.244 58.441 58.200 -0.004 0.000 0.940 51 S CB -0.202 62.994 63.200 -0.006 0.000 0.863 51 S HN 0.256 nan 8.310 nan 0.000 0.539 52 A N 1.274 124.093 122.820 -0.001 0.000 2.015 52 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 52 A C 2.228 179.817 177.584 0.008 0.000 1.163 52 A CA 1.317 53.355 52.037 0.001 0.000 0.646 52 A CB -0.714 18.290 19.000 0.005 0.000 0.806 52 A HN 0.588 nan 8.150 nan 0.000 0.448 53 Q N -0.590 119.216 119.800 0.009 0.000 2.137 53 Q HA -0.027 4.313 4.340 -0.000 0.000 0.198 53 Q C 1.955 177.956 176.000 0.003 0.000 0.960 53 Q CA 1.192 57.000 55.803 0.009 0.000 0.847 53 Q CB -0.043 28.698 28.738 0.004 0.000 0.915 53 Q HN 0.592 nan 8.270 nan 0.000 0.448 54 K N -0.263 120.137 120.400 -0.000 0.000 2.209 54 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 54 K C 1.890 178.488 176.600 -0.002 0.000 1.048 54 K CA 0.820 57.106 56.287 -0.002 0.000 0.940 54 K CB 0.066 32.564 32.500 -0.003 0.000 0.729 54 K HN 0.056 nan 8.250 nan 0.000 0.451 55 V N 1.835 121.748 119.914 -0.002 0.000 2.214 55 V HA -0.295 3.825 4.120 -0.000 0.000 0.245 55 V C 2.154 178.248 176.094 -0.000 0.000 1.047 55 V CA 1.930 64.227 62.300 -0.004 0.000 0.998 55 V CB -0.360 31.459 31.823 -0.008 0.000 0.633 55 V HN 0.267 nan 8.190 nan 0.000 0.446 56 I N -0.509 120.065 120.570 0.005 0.000 2.423 56 I HA -0.239 3.931 4.170 -0.000 0.000 0.254 56 I C 2.428 178.550 176.117 0.009 0.000 1.151 56 I CA 1.350 62.656 61.300 0.011 0.000 1.421 56 I CB -0.427 37.588 38.000 0.024 0.000 1.079 56 I HN 0.429 nan 8.210 nan 0.000 0.431 57 E N 1.051 121.253 120.200 0.005 0.000 1.997 57 E HA -0.257 4.093 4.350 -0.000 0.000 0.201 57 E C 1.569 178.170 176.600 0.002 0.000 1.011 57 E CA 1.494 57.895 56.400 0.002 0.000 0.847 57 E CB -0.122 29.577 29.700 -0.002 0.000 0.787 57 E HN 0.474 nan 8.360 nan 0.000 0.472 58 E N 0.226 120.426 120.200 -0.000 0.000 2.461 58 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 58 E C 1.360 177.959 176.600 -0.001 0.000 1.129 58 E CA -0.158 56.241 56.400 -0.001 0.000 0.902 58 E CB 0.155 29.854 29.700 -0.003 0.000 0.963 58 E HN 0.207 nan 8.360 nan 0.000 0.503 59 L N -0.297 120.926 121.223 -0.000 0.000 2.537 59 L HA 0.005 4.345 4.340 -0.000 0.000 0.224 59 L C 1.899 178.770 176.870 0.002 0.000 1.065 59 L CA 0.333 55.172 54.840 -0.001 0.000 0.860 59 L CB 0.250 42.308 42.059 -0.001 0.000 1.086 59 L HN 0.117 nan 8.230 nan 0.000 0.482 60 S N -1.340 114.363 115.700 0.005 0.000 2.653 60 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 60 S C 1.148 175.752 174.600 0.006 0.000 0.970 60 S CA 0.850 59.054 58.200 0.008 0.000 0.947 60 S CB -0.849 62.359 63.200 0.012 0.000 0.771 60 S HN 0.480 nan 8.310 nan 0.000 0.538 61 N N 1.713 120.415 118.700 0.003 0.000 2.058 61 N HA -0.057 4.683 4.740 -0.000 0.000 0.191 61 N C 1.586 177.097 175.510 0.002 0.000 1.037 61 N CA 1.785 54.836 53.050 0.002 0.000 0.848 61 N CB -0.315 38.173 38.487 0.000 0.000 1.021 61 N HN 0.334 nan 8.380 nan 0.000 0.422 62 I N 0.800 121.371 120.570 0.000 0.000 2.185 62 I HA -0.188 3.982 4.170 -0.000 0.000 0.246 62 I C 0.686 176.804 176.117 0.001 0.000 1.088 62 I CA 1.010 62.309 61.300 -0.000 0.000 1.347 62 I CB -1.554 36.444 38.000 -0.002 0.000 1.041 62 I HN -0.030 nan 8.210 nan 0.000 0.415 63 V N 1.303 121.219 119.914 0.003 0.000 6.104 63 V HA -0.239 3.881 4.120 -0.000 0.000 0.260 63 V C 1.304 177.400 176.094 0.003 0.000 0.610 63 V CA 0.577 62.880 62.300 0.005 0.000 0.645 63 V CB -2.640 29.187 31.823 0.007 0.000 0.494 63 V HN 0.614 nan 8.190 nan 0.000 0.545 64 S N 1.019 116.719 115.700 0.000 0.000 2.790 64 S HA 0.648 5.118 4.470 -0.000 0.000 0.162 64 S C 0.488 175.084 174.600 -0.006 0.000 0.792 64 S CA -0.287 57.910 58.200 -0.005 0.000 1.089 64 S CB 0.789 63.984 63.200 -0.008 0.000 0.666 64 S HN 0.616 nan 8.310 nan 0.000 0.521 65 R N 0.515 121.007 120.500 -0.013 0.000 2.707 65 R HA 0.415 4.755 4.340 -0.000 0.000 0.272 65 R C 0.525 176.812 176.300 -0.021 0.000 1.011 65 R CA -0.445 55.643 56.100 -0.019 0.000 0.893 65 R CB 1.285 31.561 30.300 -0.040 0.000 1.233 65 R HN 0.734 nan 8.270 nan 0.000 0.464 66 E N 1.434 121.628 120.200 -0.010 0.000 2.158 66 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 66 E C 0.475 177.054 176.600 -0.035 0.000 0.982 66 E CA 1.530 57.940 56.400 0.016 0.000 0.823 66 E CB 0.280 30.037 29.700 0.095 0.000 0.766 66 E HN 0.602 nan 8.360 nan 0.000 0.468 67 D N 0.863 121.157 120.400 -0.177 0.000 2.077 67 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 67 D C 2.063 178.253 176.300 -0.183 0.000 0.986 67 D CA 1.431 55.203 54.000 -0.380 0.000 0.829 67 D CB -0.544 39.797 40.800 -0.765 0.000 0.983 67 D HN 0.227 nan 8.370 nan 0.000 0.453 68 V N 0.746 120.579 119.914 -0.135 0.000 2.867 68 V HA -0.125 3.995 4.120 -0.000 0.000 0.260 68 V C 2.617 178.687 176.094 -0.040 0.000 1.099 68 V CA 1.197 63.454 62.300 -0.072 0.000 1.122 68 V CB -0.854 30.933 31.823 -0.060 0.000 0.708 68 V HN 0.129 nan 8.190 nan 0.000 0.490 69 R N 0.407 120.887 120.500 -0.033 0.000 2.119 69 R HA 0.078 4.418 4.340 -0.000 0.000 0.222 69 R C 2.458 178.758 176.300 0.001 0.000 1.088 69 R CA 1.156 57.248 56.100 -0.013 0.000 0.984 69 R CB -0.405 29.893 30.300 -0.003 0.000 0.884 69 R HN 0.521 nan 8.270 nan 0.000 0.447 70 A N 1.327 124.161 122.820 0.023 0.000 1.969 70 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 70 A C 2.042 179.651 177.584 0.042 0.000 1.169 70 A CA 1.037 53.113 52.037 0.065 0.000 0.635 70 A CB -0.448 18.636 19.000 0.139 0.000 0.810 70 A HN 0.184 nan 8.150 nan 0.000 0.445 71 I N -0.526 120.059 120.570 0.025 0.000 2.454 71 I HA -0.241 3.929 4.170 -0.000 0.000 0.254 71 I C 1.902 177.958 176.117 -0.103 0.000 1.156 71 I CA 0.969 62.258 61.300 -0.019 0.000 1.433 71 I CB -0.284 37.721 38.000 0.008 0.000 1.082 71 I HN 0.266 nan 8.210 nan 0.000 0.432 72 L N 0.292 121.474 121.223 -0.068 0.000 2.375 72 L HA 0.150 4.490 4.340 -0.000 0.000 0.215 72 L C 1.996 178.817 176.870 -0.083 0.000 1.108 72 L CA 0.222 55.019 54.840 -0.071 0.000 0.830 72 L CB -0.261 41.773 42.059 -0.042 0.000 0.959 72 L HN 0.118 nan 8.230 nan 0.000 0.457 73 A N -0.707 122.066 122.820 -0.078 0.000 2.640 73 A HA 0.339 4.659 4.320 -0.000 0.000 0.282 73 A C 1.254 178.767 177.584 -0.118 0.000 1.357 73 A CA 0.611 52.607 52.037 -0.069 0.000 0.946 73 A CB -0.338 18.647 19.000 -0.025 0.000 1.065 73 A HN 0.404 nan 8.150 nan 0.000 0.541 74 S N -1.833 113.730 115.700 -0.227 0.000 3.352 74 S HA 0.120 4.590 4.470 -0.000 0.000 0.242 74 S C 1.169 175.491 174.600 -0.463 0.000 1.075 74 S CA 0.417 58.349 58.200 -0.446 0.000 1.026 74 S CB -0.308 62.349 63.200 -0.905 0.000 1.009 74 S HN 0.135 nan 8.310 nan 0.000 0.429 75 I N 2.583 122.928 120.570 -0.376 0.000 2.400 75 I HA 0.175 4.345 4.170 -0.000 0.000 0.248 75 I C 0.630 176.667 176.117 -0.132 0.000 1.109 75 I CA 0.395 61.562 61.300 -0.222 0.000 1.425 75 I CB -1.519 36.389 38.000 -0.153 0.000 1.094 75 I HN 0.542 nan 8.210 nan 0.000 0.425 76 C N 3.006 122.236 119.300 -0.116 0.000 2.877 76 C HA -0.079 4.381 4.460 -0.000 0.000 0.269 76 C C -1.196 173.762 174.990 -0.053 0.000 1.132 76 C CA -1.506 57.466 59.018 -0.076 0.000 2.588 76 C CB -2.710 24.986 27.740 -0.074 0.000 1.574 76 C HN 0.394 nan 8.230 nan 0.000 0.439 77 P HA 0.332 nan 4.420 nan 0.000 0.282 77 P C 0.671 177.956 177.300 -0.024 0.000 1.286 77 P CA 0.451 63.532 63.100 -0.031 0.000 0.777 77 P CB 0.586 32.270 31.700 -0.027 0.000 1.184 78 T N -2.700 111.843 114.554 -0.018 0.000 3.041 78 T HA 0.187 4.537 4.350 -0.000 0.000 0.276 78 T C -0.117 174.576 174.700 -0.012 0.000 0.948 78 T CA 0.259 62.350 62.100 -0.015 0.000 0.885 78 T CB 0.199 69.059 68.868 -0.013 0.000 1.175 78 T HN 0.486 nan 8.240 nan 0.000 0.529 79 T N 0.714 115.261 114.554 -0.012 0.000 2.885 79 T HA 0.257 4.607 4.350 -0.000 0.000 0.322 79 T C 0.718 175.411 174.700 -0.010 0.000 1.387 79 T CA -0.519 61.575 62.100 -0.010 0.000 1.041 79 T CB 1.713 70.576 68.868 -0.008 0.000 1.287 79 T HN -0.039 nan 8.240 nan 0.000 0.491 80 S N 0.007 115.701 115.700 -0.009 0.000 2.723 80 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 80 S C 0.549 175.144 174.600 -0.008 0.000 0.967 80 S CA 0.714 58.909 58.200 -0.009 0.000 0.958 80 S CB -0.340 62.855 63.200 -0.008 0.000 0.778 80 S HN 0.582 nan 8.310 nan 0.000 0.537 81 D N 1.790 122.185 120.400 -0.007 0.000 2.262 81 D HA 0.043 4.683 4.640 -0.000 0.000 0.212 81 D C 1.686 177.981 176.300 -0.007 0.000 0.964 81 D CA 0.721 54.717 54.000 -0.006 0.000 0.875 81 D CB -0.227 40.570 40.800 -0.005 0.000 0.996 81 D HN 0.597 nan 8.370 nan 0.000 0.497 82 E N 0.305 120.500 120.200 -0.009 0.000 2.418 82 E HA -0.048 4.302 4.350 -0.000 0.000 0.197 82 E C 1.862 178.454 176.600 -0.015 0.000 1.026 82 E CA 0.158 56.551 56.400 -0.011 0.000 0.862 82 E CB 0.502 30.194 29.700 -0.013 0.000 0.799 82 E HN 0.068 nan 8.360 nan 0.000 0.518 83 V N 1.065 120.970 119.914 -0.014 0.000 2.685 83 V HA -0.144 3.976 4.120 -0.000 0.000 0.244 83 V C 2.281 178.367 176.094 -0.013 0.000 1.054 83 V CA 1.343 63.633 62.300 -0.016 0.000 1.076 83 V CB -0.431 31.383 31.823 -0.015 0.000 0.725 83 V HN 0.255 nan 8.190 nan 0.000 0.467 84 R N 2.628 123.122 120.500 -0.010 0.000 2.113 84 R HA -0.228 4.112 4.340 -0.000 0.000 0.244 84 R C 2.246 178.542 176.300 -0.007 0.000 1.142 84 R CA 2.411 58.507 56.100 -0.008 0.000 0.953 84 R CB -1.330 28.966 30.300 -0.006 0.000 0.860 84 R HN 0.565 nan 8.270 nan 0.000 0.438 85 S N 1.017 116.714 115.700 -0.006 0.000 2.461 85 S HA -0.128 4.342 4.470 -0.000 0.000 0.246 85 S C 1.741 176.339 174.600 -0.004 0.000 1.007 85 S CA 1.557 59.755 58.200 -0.003 0.000 0.976 85 S CB -0.575 62.624 63.200 -0.001 0.000 0.763 85 S HN 0.595 nan 8.310 nan 0.000 0.508 86 I N -0.275 120.290 120.570 -0.007 0.000 4.025 86 I HA 0.361 4.531 4.170 -0.000 0.000 0.336 86 I C 0.486 176.596 176.117 -0.012 0.000 1.390 86 I CA -0.302 60.993 61.300 -0.009 0.000 1.099 86 I CB 0.022 38.016 38.000 -0.011 0.000 1.049 86 I HN 0.124 nan 8.210 nan 0.000 0.394 87 L N 3.503 124.719 121.223 -0.011 0.000 2.400 87 L HA 0.165 4.505 4.340 -0.000 0.000 0.262 87 L C 0.079 176.943 176.870 -0.011 0.000 1.309 87 L CA -0.109 54.724 54.840 -0.011 0.000 1.186 87 L CB -0.015 42.038 42.059 -0.010 0.000 1.375 87 L HN -0.002 nan 8.230 nan 0.000 0.433 88 V N 5.035 124.941 119.914 -0.013 0.000 2.585 88 V HA -0.033 4.087 4.120 -0.000 0.000 0.296 88 V C 1.294 177.381 176.094 -0.012 0.000 1.035 88 V CA -0.260 62.033 62.300 -0.012 0.000 1.084 88 V CB 0.647 32.460 31.823 -0.016 0.000 0.953 88 V HN 0.726 nan 8.190 nan 0.000 0.483 89 M N 0.000 119.595 119.600 -0.009 0.000 2.572 89 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 89 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 89 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 89 M HN 0.000 nan 8.290 nan 0.000 0.411