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 3izb_1_U DATA FIRST_RESID 1 DATA SEQUENCE MSDAVTIRTR KVISNPLLAR KQFVVDVLHP NRANVSKDEL REKLAEVYKA DATA SEQUENCE EKDAVSVFGF RTQFGGGKSV GFGLVYNSVA EAKKFEPTYR LVRYGL 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 0.000 176.241 176.300 -0.098 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.096 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.068 0.000 1.302 2 S N 0.056 115.698 115.700 -0.097 0.000 2.423 2 S HA 0.135 4.605 4.470 0.000 0.000 0.244 2 S C -0.245 174.298 174.600 -0.095 0.000 1.267 2 S CA 0.309 58.447 58.200 -0.102 0.000 0.988 2 S CB 0.291 63.435 63.200 -0.092 0.000 0.978 2 S HN 0.615 nan 8.310 nan 0.000 0.506 3 D N -1.370 118.974 120.400 -0.093 0.000 2.874 3 D HA 0.453 5.094 4.640 0.000 0.000 0.165 3 D C -0.322 175.940 176.300 -0.063 0.000 1.410 3 D CA 0.056 54.010 54.000 -0.076 0.000 1.561 3 D CB 0.305 41.063 40.800 -0.070 0.000 1.417 3 D HN 0.527 nan 8.370 nan 0.000 0.196 4 A N 0.296 123.086 122.820 -0.049 0.000 2.282 4 A HA 0.824 5.144 4.320 0.000 0.000 0.324 4 A C 0.259 177.837 177.584 -0.010 0.000 1.119 4 A CA 0.365 52.385 52.037 -0.029 0.000 0.880 4 A CB 1.574 20.562 19.000 -0.020 0.000 1.294 4 A HN 0.690 nan 8.150 nan 0.000 0.493 5 V N -3.595 116.322 119.914 0.005 0.000 4.300 5 V HA 0.509 4.629 4.120 0.000 0.000 0.351 5 V C -0.397 175.715 176.094 0.030 0.000 2.071 5 V CA 0.606 62.925 62.300 0.031 0.000 1.048 5 V CB -0.165 31.697 31.823 0.066 0.000 0.693 5 V HN 2.422 nan 8.190 nan 0.000 0.440 6 T N 0.270 114.849 114.554 0.042 0.000 3.874 6 T HA 0.407 4.757 4.350 0.000 0.000 0.430 6 T C -1.175 173.565 174.700 0.067 0.000 1.090 6 T CA 0.189 62.319 62.100 0.049 0.000 1.046 6 T CB -0.136 68.757 68.868 0.041 0.000 1.313 6 T HN 1.667 nan 8.240 nan 0.000 0.431 7 I N 4.179 124.802 120.570 0.089 0.000 3.153 7 I HA 0.017 4.187 4.170 0.000 0.000 0.330 7 I C 1.138 177.321 176.117 0.110 0.000 1.198 7 I CA 1.336 62.711 61.300 0.125 0.000 1.475 7 I CB 0.201 38.306 38.000 0.176 0.000 1.295 7 I HN 0.452 nan 8.210 nan 0.000 0.540 8 R N 3.719 124.287 120.500 0.114 0.000 2.534 8 R HA 0.399 4.739 4.340 0.000 0.000 0.301 8 R C -0.701 175.689 176.300 0.149 0.000 0.961 8 R CA -0.742 55.422 56.100 0.106 0.000 0.871 8 R CB 1.646 31.990 30.300 0.073 0.000 1.170 8 R HN 0.488 nan 8.270 nan 0.000 0.446 9 T N 3.706 118.369 114.554 0.183 0.000 2.992 9 T HA 0.117 4.468 4.350 0.000 0.000 0.299 9 T C 1.194 176.045 174.700 0.252 0.000 1.027 9 T CA -0.007 62.261 62.100 0.279 0.000 1.001 9 T CB 0.320 69.305 68.868 0.196 0.000 1.005 9 T HN 0.379 nan 8.240 nan 0.000 0.599 10 R N 2.339 122.973 120.500 0.223 0.000 2.055 10 R HA 0.080 4.420 4.340 0.000 0.000 0.228 10 R C 0.115 176.597 176.300 0.303 0.000 1.143 10 R CA 0.988 57.196 56.100 0.181 0.000 0.945 10 R CB 0.258 30.593 30.300 0.058 0.000 0.841 10 R HN 0.247 nan 8.270 nan 0.000 0.429 11 K N -0.607 120.003 120.400 0.350 0.000 2.598 11 K HA 0.294 4.614 4.320 0.000 0.000 0.271 11 K C -1.765 175.093 176.600 0.430 0.000 0.947 11 K CA -0.554 55.947 56.287 0.358 0.000 0.854 11 K CB 2.458 35.013 32.500 0.092 0.000 1.401 11 K HN -0.057 nan 8.250 nan 0.000 0.415 12 V N 3.128 123.291 119.914 0.415 0.000 2.760 12 V HA 0.601 4.721 4.120 0.000 0.000 0.309 12 V C -0.478 175.751 176.094 0.224 0.000 1.077 12 V CA -0.806 61.693 62.300 0.332 0.000 0.910 12 V CB 2.285 34.270 31.823 0.270 0.000 1.008 12 V HN 0.621 nan 8.190 nan 0.000 0.424 13 I N 2.347 123.021 120.570 0.174 0.000 2.582 13 I HA 0.472 4.642 4.170 0.000 0.000 0.292 13 I C 0.024 176.216 176.117 0.125 0.000 1.066 13 I CA -0.261 61.114 61.300 0.125 0.000 1.053 13 I CB 2.612 40.668 38.000 0.094 0.000 1.241 13 I HN 0.567 nan 8.210 nan 0.000 0.421 14 S N 4.736 120.521 115.700 0.141 0.000 2.610 14 S HA 0.341 4.811 4.470 0.000 0.000 0.273 14 S C -0.326 174.361 174.600 0.146 0.000 1.274 14 S CA -0.705 57.592 58.200 0.161 0.000 1.023 14 S CB 1.033 64.404 63.200 0.284 0.000 0.962 14 S HN 0.578 nan 8.310 nan 0.000 0.523 15 N N 1.622 120.371 118.700 0.081 0.000 2.448 15 N HA 0.292 5.032 4.740 0.000 0.000 0.279 15 N C -2.281 173.245 175.510 0.027 0.000 1.025 15 N CA -1.927 51.162 53.050 0.064 0.000 0.898 15 N CB 2.112 40.613 38.487 0.023 0.000 1.303 15 N HN 0.239 nan 8.380 nan 0.000 0.495 16 P HA 0.029 nan 4.420 nan 0.000 0.215 16 P C 1.116 178.423 177.300 0.012 0.000 1.160 16 P CA 0.674 63.842 63.100 0.114 0.000 0.869 16 P CB 0.478 32.325 31.700 0.245 0.000 0.782 17 L N -0.633 120.609 121.223 0.032 0.000 2.869 17 L HA 0.009 4.349 4.340 0.000 0.000 0.259 17 L C 1.478 178.343 176.870 -0.009 0.000 1.162 17 L CA 0.453 55.304 54.840 0.018 0.000 0.975 17 L CB -0.702 41.372 42.059 0.024 0.000 1.217 17 L HN 0.039 nan 8.230 nan 0.000 0.418 18 L N -1.245 119.953 121.223 -0.042 0.000 3.727 18 L HA 0.276 4.616 4.340 0.000 0.000 0.408 18 L C 0.493 177.313 176.870 -0.083 0.000 0.948 18 L CA 0.997 55.811 54.840 -0.044 0.000 1.783 18 L CB -0.033 42.008 42.059 -0.030 0.000 2.507 18 L HN 0.054 nan 8.230 nan 0.000 0.572 19 A N 0.507 123.242 122.820 -0.140 0.000 4.307 19 A HA 0.065 4.385 4.320 0.000 0.000 0.183 19 A C 0.272 177.737 177.584 -0.198 0.000 1.222 19 A CA 0.800 52.703 52.037 -0.224 0.000 0.957 19 A CB -2.199 16.672 19.000 -0.216 0.000 0.929 19 A HN 0.720 nan 8.150 nan 0.000 0.572 20 R N -0.822 119.581 120.500 -0.162 0.000 2.808 20 R HA 0.869 5.209 4.340 0.000 0.000 0.272 20 R C -0.716 175.525 176.300 -0.098 0.000 0.995 20 R CA -0.893 55.136 56.100 -0.119 0.000 0.917 20 R CB 1.157 31.407 30.300 -0.083 0.000 1.217 20 R HN 0.212 nan 8.270 nan 0.000 0.471 21 K N 1.351 121.707 120.400 -0.072 0.000 2.207 21 K HA 0.295 4.616 4.320 0.000 0.000 0.255 21 K C -0.921 175.655 176.600 -0.040 0.000 0.941 21 K CA -0.902 55.369 56.287 -0.028 0.000 0.825 21 K CB 2.286 34.784 32.500 -0.003 0.000 1.119 21 K HN 0.514 nan 8.250 nan 0.000 0.430 22 Q N 2.307 122.094 119.800 -0.022 0.000 2.325 22 Q HA 0.390 4.730 4.340 0.000 0.000 0.262 22 Q C -1.249 174.811 176.000 0.100 0.000 0.968 22 Q CA -0.693 55.033 55.803 -0.128 0.000 0.877 22 Q CB 1.227 29.897 28.738 -0.114 0.000 1.253 22 Q HN 0.459 nan 8.270 nan 0.000 0.448 23 F N 2.213 122.097 119.950 -0.109 0.000 2.547 23 F HA 0.564 5.091 4.527 0.000 0.000 0.316 23 F C -1.692 174.206 175.800 0.164 0.000 1.121 23 F CA -1.100 56.931 58.000 0.051 0.000 0.911 23 F CB 1.213 40.221 39.000 0.015 0.000 1.179 23 F HN 0.249 nan 8.300 nan 0.000 0.443 24 V N 6.495 126.464 119.914 0.091 0.000 2.483 24 V HA 0.776 4.896 4.120 0.000 0.000 0.295 24 V C -0.693 175.137 176.094 -0.441 0.000 1.035 24 V CA -0.791 61.429 62.300 -0.134 0.000 0.896 24 V CB 1.276 33.096 31.823 -0.004 0.000 0.986 24 V HN 0.794 nan 8.190 nan 0.000 0.447 25 V N 2.670 122.284 119.914 -0.501 0.000 3.114 25 V HA 0.577 4.697 4.120 0.000 0.000 0.308 25 V C -1.477 174.525 176.094 -0.153 0.000 1.168 25 V CA -0.574 61.515 62.300 -0.351 0.000 1.015 25 V CB 2.737 34.230 31.823 -0.551 0.000 1.050 25 V HN 0.965 nan 8.190 nan 0.000 0.433 26 D N 1.797 122.184 120.400 -0.023 0.000 2.252 26 D HA 0.569 5.210 4.640 0.000 0.000 0.245 26 D C -0.996 175.361 176.300 0.094 0.000 1.009 26 D CA -0.016 54.002 54.000 0.029 0.000 0.870 26 D CB 2.495 43.310 40.800 0.024 0.000 1.251 26 D HN 0.378 nan 8.370 nan 0.000 0.460 27 V N 2.035 122.036 119.914 0.146 0.000 2.864 27 V HA 0.746 4.866 4.120 0.000 0.000 0.314 27 V C -1.607 174.550 176.094 0.106 0.000 1.073 27 V CA -0.646 61.734 62.300 0.135 0.000 0.956 27 V CB 2.019 33.931 31.823 0.150 0.000 1.023 27 V HN 0.409 nan 8.190 nan 0.000 0.435 28 L N 6.098 127.370 121.223 0.083 0.000 2.752 28 L HA 0.522 4.862 4.340 0.000 0.000 0.257 28 L C 0.153 177.050 176.870 0.045 0.000 0.968 28 L CA -0.080 54.772 54.840 0.020 0.000 0.953 28 L CB 1.442 43.500 42.059 -0.001 0.000 1.286 28 L HN 0.869 nan 8.230 nan 0.000 0.443 29 H N 1.441 120.522 119.070 0.018 0.000 2.551 29 H HA 0.406 4.962 4.556 0.000 0.000 0.271 29 H C -1.902 173.432 175.328 0.011 0.000 0.984 29 H CA -1.226 54.828 56.048 0.011 0.000 1.164 29 H CB -0.514 29.252 29.762 0.006 0.000 1.437 29 H HN 0.400 nan 8.280 nan 0.000 0.550 30 P HA -0.021 nan 4.420 nan 0.000 0.266 30 P C -0.292 177.012 177.300 0.007 0.000 1.193 30 P CA 0.871 63.873 63.100 -0.163 0.000 0.770 30 P CB 0.214 31.806 31.700 -0.179 0.000 0.836 31 N N -0.053 118.674 118.700 0.046 0.000 3.113 31 N HA -0.107 4.633 4.740 0.000 0.000 0.246 31 N C 0.181 175.738 175.510 0.079 0.000 1.134 31 N CA 0.258 53.337 53.050 0.049 0.000 0.704 31 N CB -0.716 37.787 38.487 0.026 0.000 1.084 31 N HN 0.435 nan 8.380 nan 0.000 0.558 32 R N -1.663 118.917 120.500 0.133 0.000 4.851 32 R HA 0.283 4.623 4.340 0.000 0.000 0.242 32 R C -0.687 175.672 176.300 0.099 0.000 0.896 32 R CA 0.186 56.349 56.100 0.104 0.000 0.598 32 R CB -1.055 29.281 30.300 0.061 0.000 2.092 32 R HN 0.075 nan 8.270 nan 0.000 0.362 33 A N 0.648 123.456 122.820 -0.019 0.000 2.288 33 A HA 0.420 4.740 4.320 0.000 0.000 0.216 33 A C 0.012 177.366 177.584 -0.384 0.000 1.199 33 A CA 0.485 52.426 52.037 -0.159 0.000 0.891 33 A CB 0.270 19.213 19.000 -0.094 0.000 0.923 33 A HN 0.458 nan 8.150 nan 0.000 0.500 34 N N -2.499 115.898 118.700 -0.505 0.000 5.010 34 N HA 0.160 4.901 4.740 0.000 0.000 0.197 34 N C -1.802 173.633 175.510 -0.125 0.000 1.155 34 N CA -0.236 52.615 53.050 -0.332 0.000 0.848 34 N CB 0.941 39.329 38.487 -0.165 0.000 1.548 34 N HN -0.057 nan 8.380 nan 0.000 0.529 35 V N 0.526 120.405 119.914 -0.058 0.000 3.113 35 V HA 0.695 4.815 4.120 0.000 0.000 0.316 35 V C 0.874 176.936 176.094 -0.053 0.000 1.125 35 V CA -0.171 62.136 62.300 0.011 0.000 1.026 35 V CB 2.004 33.864 31.823 0.061 0.000 1.080 35 V HN 0.954 nan 8.190 nan 0.000 0.444 36 S N 1.558 117.209 115.700 -0.081 0.000 3.651 36 S HA 0.410 4.880 4.470 0.000 0.000 0.201 36 S C 0.785 175.329 174.600 -0.093 0.000 1.028 36 S CA 0.134 58.291 58.200 -0.072 0.000 1.564 36 S CB 0.608 63.784 63.200 -0.040 0.000 0.787 36 S HN 0.622 nan 8.310 nan 0.000 0.627 37 K N -0.494 119.860 120.400 -0.078 0.000 2.556 37 K HA 0.204 4.525 4.320 0.000 0.000 0.201 37 K C 1.389 177.964 176.600 -0.041 0.000 1.423 37 K CA 0.286 56.530 56.287 -0.073 0.000 1.010 37 K CB 0.173 32.633 32.500 -0.067 0.000 1.409 37 K HN 0.458 nan 8.250 nan 0.000 0.538 38 D N 1.675 122.059 120.400 -0.027 0.000 2.117 38 D HA -0.157 4.483 4.640 0.000 0.000 0.197 38 D C 1.439 177.736 176.300 -0.005 0.000 0.987 38 D CA 1.140 55.131 54.000 -0.014 0.000 0.829 38 D CB 0.281 41.074 40.800 -0.011 0.000 0.961 38 D HN 0.184 nan 8.370 nan 0.000 0.460 39 E N 0.797 120.998 120.200 0.001 0.000 2.072 39 E HA -0.127 4.223 4.350 0.000 0.000 0.191 39 E C 2.264 178.879 176.600 0.025 0.000 0.985 39 E CA 0.201 56.609 56.400 0.014 0.000 0.801 39 E CB -0.399 29.314 29.700 0.021 0.000 0.750 39 E HN 0.201 nan 8.360 nan 0.000 0.452 40 L N 1.505 122.738 121.223 0.016 0.000 2.046 40 L HA -0.130 4.210 4.340 0.000 0.000 0.208 40 L C 2.227 179.115 176.870 0.030 0.000 1.077 40 L CA 1.668 56.527 54.840 0.031 0.000 0.747 40 L CB -0.386 41.664 42.059 -0.015 0.000 0.896 40 L HN -0.048 nan 8.230 nan 0.000 0.432 41 R N -0.568 119.936 120.500 0.008 0.000 2.096 41 R HA -0.135 4.205 4.340 0.000 0.000 0.235 41 R C 2.103 178.410 176.300 0.012 0.000 1.127 41 R CA 1.547 57.651 56.100 0.008 0.000 0.968 41 R CB -0.290 30.009 30.300 -0.003 0.000 0.861 41 R HN 0.532 nan 8.270 nan 0.000 0.440 42 E N 0.755 120.961 120.200 0.010 0.000 2.051 42 E HA -0.189 4.161 4.350 0.000 0.000 0.192 42 E C 1.889 178.495 176.600 0.010 0.000 0.991 42 E CA 1.193 57.598 56.400 0.008 0.000 0.799 42 E CB 0.026 29.730 29.700 0.006 0.000 0.748 42 E HN 0.326 nan 8.360 nan 0.000 0.449 43 K N 0.829 121.242 120.400 0.022 0.000 2.097 43 K HA -0.089 4.231 4.320 0.000 0.000 0.205 43 K C 2.299 178.905 176.600 0.011 0.000 1.050 43 K CA 0.629 56.928 56.287 0.020 0.000 0.938 43 K CB -0.138 32.391 32.500 0.049 0.000 0.718 43 K HN 0.080 nan 8.250 nan 0.000 0.442 44 L N 0.705 121.946 121.223 0.030 0.000 2.083 44 L HA -0.175 4.165 4.340 0.000 0.000 0.209 44 L C 2.349 179.223 176.870 0.007 0.000 1.083 44 L CA 1.254 56.111 54.840 0.028 0.000 0.752 44 L CB -0.287 41.801 42.059 0.050 0.000 0.899 44 L HN 0.172 nan 8.230 nan 0.000 0.433 45 A N -0.287 122.535 122.820 0.004 0.000 1.902 45 A HA -0.244 4.077 4.320 0.000 0.000 0.217 45 A C 2.050 179.628 177.584 -0.010 0.000 1.181 45 A CA 1.872 53.908 52.037 -0.002 0.000 0.623 45 A CB -0.530 18.469 19.000 -0.001 0.000 0.818 45 A HN 0.601 nan 8.150 nan 0.000 0.443 46 E N -0.489 119.703 120.200 -0.014 0.000 2.150 46 E HA -0.083 4.267 4.350 0.000 0.000 0.193 46 E C 1.835 178.415 176.600 -0.033 0.000 0.985 46 E CA 0.914 57.300 56.400 -0.023 0.000 0.814 46 E CB -0.245 29.438 29.700 -0.028 0.000 0.752 46 E HN 0.340 nan 8.360 nan 0.000 0.466 47 V N 0.314 120.203 119.914 -0.042 0.000 2.453 47 V HA -0.257 3.863 4.120 0.000 0.000 0.252 47 V C 1.337 177.409 176.094 -0.037 0.000 1.068 47 V CA 2.197 64.464 62.300 -0.055 0.000 1.070 47 V CB -0.856 30.930 31.823 -0.061 0.000 0.664 47 V HN 0.411 nan 8.190 nan 0.000 0.461 48 Y N -2.087 118.199 120.300 -0.023 0.000 2.968 48 Y HA 0.822 5.373 4.550 0.000 0.000 0.316 48 Y C 0.445 176.336 175.900 -0.015 0.000 1.359 48 Y CA -0.456 57.633 58.100 -0.018 0.000 1.107 48 Y CB 1.082 nan 38.460 nan 0.000 1.374 48 Y HN 0.095 nan 8.280 nan 0.000 0.621 49 K N -0.325 120.068 120.400 -0.011 0.000 2.265 49 K HA 0.730 5.050 4.320 0.000 0.000 0.320 49 K C -0.827 175.768 176.600 -0.008 0.000 1.661 49 K CA 0.527 56.809 56.287 -0.009 0.000 0.952 49 K CB 0.080 nan 32.500 nan 0.000 1.415 49 K HN 2.772 nan 8.250 nan 0.000 0.449 50 A N -0.554 122.262 122.820 -0.006 0.000 4.642 50 A HA 0.994 5.314 4.320 0.000 0.000 0.248 50 A C 0.042 177.624 177.584 -0.003 0.000 0.987 50 A CA 0.719 52.753 52.037 -0.005 0.000 0.622 50 A CB -0.534 nan 19.000 nan 0.000 1.769 50 A HN 1.820 nan 8.150 nan 0.000 0.864 51 E N -1.335 118.864 120.200 -0.002 0.000 2.469 51 E HA 0.636 4.987 4.350 0.000 0.000 0.246 51 E C 0.302 176.903 176.600 0.002 0.000 0.969 51 E CA -0.083 56.316 56.400 -0.000 0.000 0.881 51 E CB -0.134 nan 29.700 nan 0.000 1.320 51 E HN 1.978 nan 8.360 nan 0.000 0.421 52 K N 0.587 120.989 120.400 0.003 0.000 2.591 52 K HA 0.420 4.740 4.320 0.000 0.000 0.222 52 K C 0.388 176.992 176.600 0.008 0.000 1.070 52 K CA 0.979 57.270 56.287 0.006 0.000 1.187 52 K CB -2.155 nan 32.500 nan 0.000 1.124 52 K HN 0.960 nan 8.250 nan 0.000 0.243 53 D N -0.050 120.355 120.400 0.009 0.000 2.360 53 D HA 0.566 5.206 4.640 0.000 0.000 0.242 53 D C 1.647 177.954 176.300 0.011 0.000 1.184 53 D CA 0.019 54.023 54.000 0.008 0.000 0.930 53 D CB 0.509 nan 40.800 nan 0.000 1.161 53 D HN 0.816 nan 8.370 nan 0.000 0.447 54 A N -0.422 122.401 122.820 0.005 0.000 2.214 54 A HA 0.281 4.602 4.320 0.000 0.000 0.221 54 A C 1.791 179.383 177.584 0.013 0.000 1.167 54 A CA 1.808 53.847 52.037 0.003 0.000 0.670 54 A CB -1.565 nan 19.000 nan 0.000 0.797 54 A HN 1.862 nan 8.150 nan 0.000 0.477 55 V N -0.080 119.848 119.914 0.023 0.000 2.529 55 V HA 0.484 4.604 4.120 0.000 0.000 0.292 55 V C 0.456 176.587 176.094 0.062 0.000 1.028 55 V CA 0.875 63.203 62.300 0.046 0.000 1.074 55 V CB 0.600 nan 31.823 nan 0.000 0.958 55 V HN 0.342 nan 8.190 nan 0.000 0.481 56 S N 3.963 119.711 115.700 0.079 0.000 2.647 56 S HA 0.697 5.167 4.470 0.000 0.000 0.300 56 S C -0.755 173.930 174.600 0.141 0.000 1.129 56 S CA -0.032 58.225 58.200 0.094 0.000 1.029 56 S CB 1.293 64.537 63.200 0.072 0.000 1.007 56 S HN 1.974 nan 8.310 nan 0.000 0.484 57 V N 4.962 124.984 119.914 0.180 0.000 2.364 57 V HA 0.570 4.690 4.120 0.000 0.000 0.272 57 V C 0.812 177.063 176.094 0.263 0.000 1.036 57 V CA -0.493 61.963 62.300 0.260 0.000 0.880 57 V CB 0.352 32.407 31.823 0.387 0.000 0.991 57 V HN 0.915 nan 8.190 nan 0.000 0.460 58 F N 4.571 124.538 119.950 0.029 0.000 2.098 58 F HA 0.515 5.042 4.527 0.000 0.000 0.294 58 F C 1.192 177.009 175.800 0.028 0.000 1.107 58 F CA 1.494 59.492 58.000 -0.004 0.000 1.234 58 F CB 0.061 39.015 39.000 -0.077 0.000 1.002 58 F HN 0.828 nan 8.300 nan 0.000 0.472 59 G N -1.103 107.907 108.800 0.350 0.000 2.702 59 G HA2 0.427 4.387 3.960 0.000 0.000 0.296 59 G HA3 0.427 4.387 3.960 0.000 0.000 0.296 59 G C -2.159 172.799 174.900 0.096 0.000 1.463 59 G CA -0.618 44.592 45.100 0.183 0.000 0.890 59 G HN 0.029 nan 8.290 nan 0.000 0.534 60 F N 0.250 120.265 119.950 0.109 0.000 2.551 60 F HA 0.807 5.334 4.527 0.000 0.000 0.316 60 F C 0.251 176.080 175.800 0.048 0.000 1.089 60 F CA -0.862 57.180 58.000 0.071 0.000 0.915 60 F CB 2.841 41.867 39.000 0.044 0.000 1.186 60 F HN 0.433 nan 8.300 nan 0.000 0.456 61 R N 1.790 122.412 120.500 0.203 0.000 2.534 61 R HA 0.657 4.998 4.340 0.000 0.000 0.301 61 R C -0.496 175.909 176.300 0.174 0.000 0.961 61 R CA -0.160 56.023 56.100 0.138 0.000 0.871 61 R CB 1.972 32.312 30.300 0.068 0.000 1.170 61 R HN 0.800 nan 8.270 nan 0.000 0.446 62 T N 0.836 115.449 114.554 0.098 0.000 2.605 62 T HA 0.537 4.887 4.350 0.000 0.000 0.216 62 T C -1.910 172.767 174.700 -0.039 0.000 0.812 62 T CA 0.101 62.227 62.100 0.043 0.000 1.352 62 T CB 0.499 69.397 68.868 0.049 0.000 1.694 62 T HN 0.588 nan 8.240 nan 0.000 0.440 63 Q N -0.310 119.392 119.800 -0.164 0.000 2.987 63 Q HA 0.083 4.423 4.340 0.000 0.000 0.236 63 Q C -0.827 174.988 176.000 -0.308 0.000 0.975 63 Q CA -0.391 55.279 55.803 -0.222 0.000 0.892 63 Q CB -1.226 27.501 28.738 -0.017 0.000 2.138 63 Q HN 0.553 nan 8.270 nan 0.000 0.580 64 F N 1.252 121.217 119.950 0.025 0.000 2.134 64 F HA 0.286 4.814 4.527 0.000 0.000 0.299 64 F C 1.759 177.573 175.800 0.024 0.000 1.097 64 F CA 2.009 60.020 58.000 0.020 0.000 1.264 64 F CB 0.072 39.081 39.000 0.016 0.000 1.001 64 F HN 0.683 nan 8.300 nan 0.000 0.479 65 G N -0.958 107.960 108.800 0.197 0.000 2.730 65 G HA2 0.544 4.504 3.960 0.000 0.000 0.291 65 G HA3 0.544 4.504 3.960 0.000 0.000 0.291 65 G C -0.703 174.254 174.900 0.095 0.000 1.456 65 G CA -0.213 44.965 45.100 0.130 0.000 0.996 65 G HN 0.448 nan 8.290 nan 0.000 0.528 66 G N -0.045 108.808 108.800 0.088 0.000 1.950 66 G HA2 0.503 4.464 3.960 0.000 0.000 0.231 66 G HA3 0.503 4.464 3.960 0.000 0.000 0.231 66 G C 0.473 175.462 174.900 0.149 0.000 1.685 66 G CA 0.277 45.435 45.100 0.097 0.000 0.922 66 G HN 1.105 nan 8.290 nan 0.000 0.717 67 G N 0.874 109.753 108.800 0.132 0.000 2.441 67 G HA2 0.115 4.075 3.960 0.000 0.000 0.212 67 G HA3 0.115 4.075 3.960 0.000 0.000 0.212 67 G C 0.747 175.696 174.900 0.082 0.000 1.164 67 G CA 0.227 45.407 45.100 0.133 0.000 0.811 67 G HN 0.609 nan 8.290 nan 0.000 0.535 68 K N 1.504 121.929 120.400 0.042 0.000 2.416 68 K HA 0.392 4.712 4.320 0.000 0.000 0.283 68 K C -0.758 175.887 176.600 0.074 0.000 1.037 68 K CA 0.204 56.510 56.287 0.031 0.000 0.995 68 K CB 0.973 33.483 32.500 0.016 0.000 0.938 68 K HN 0.066 nan 8.250 nan 0.000 0.475 69 S N 1.940 117.690 115.700 0.083 0.000 2.605 69 S HA 0.376 4.847 4.470 0.000 0.000 0.308 69 S C -0.726 173.930 174.600 0.093 0.000 1.113 69 S CA -0.887 57.387 58.200 0.123 0.000 1.049 69 S CB 1.483 64.795 63.200 0.187 0.000 1.001 69 S HN 0.233 nan 8.310 nan 0.000 0.480 70 V N 1.927 121.867 119.914 0.045 0.000 2.715 70 V HA 0.959 5.079 4.120 0.000 0.000 0.310 70 V C 0.395 176.364 176.094 -0.207 0.000 1.054 70 V CA -0.529 61.732 62.300 -0.065 0.000 0.928 70 V CB 2.187 33.959 31.823 -0.085 0.000 1.007 70 V HN 0.978 nan 8.190 nan 0.000 0.437 71 G N 1.244 109.752 108.800 -0.487 0.000 2.731 71 G HA2 0.504 4.464 3.960 0.000 0.000 0.298 71 G HA3 0.504 4.464 3.960 0.000 0.000 0.298 71 G C -0.965 173.534 174.900 -0.668 0.000 1.424 71 G CA -0.414 44.027 45.100 -1.098 0.000 1.029 71 G HN 0.373 nan 8.290 nan 0.000 0.518 72 F N 2.793 122.356 119.950 -0.645 0.000 2.665 72 F HA 0.328 4.855 4.527 0.000 0.000 0.360 72 F C 1.216 176.732 175.800 -0.474 0.000 1.168 72 F CA -0.857 56.815 58.000 -0.547 0.000 1.366 72 F CB -0.094 38.502 39.000 -0.675 0.000 1.592 72 F HN 0.406 nan 8.300 nan 0.000 0.610 73 G N 1.781 110.411 108.800 -0.282 0.000 2.332 73 G HA2 0.541 4.501 3.960 0.000 0.000 0.310 73 G HA3 0.541 4.501 3.960 0.000 0.000 0.310 73 G C -1.065 173.897 174.900 0.104 0.000 1.123 73 G CA -0.490 44.624 45.100 0.022 0.000 0.873 73 G HN 0.236 nan 8.290 nan 0.000 0.460 74 L N 1.784 123.030 121.223 0.038 0.000 2.356 74 L HA 0.772 5.112 4.340 0.000 0.000 0.277 74 L C -0.135 176.736 176.870 0.002 0.000 0.996 74 L CA -0.929 53.878 54.840 -0.055 0.000 0.822 74 L CB 1.681 43.669 42.059 -0.119 0.000 1.256 74 L HN 0.491 nan 8.230 nan 0.000 0.413 75 V N 1.425 121.326 119.914 -0.021 0.000 2.686 75 V HA 0.698 4.818 4.120 0.000 0.000 0.306 75 V C -0.649 175.417 176.094 -0.047 0.000 1.065 75 V CA -0.530 61.755 62.300 -0.024 0.000 0.894 75 V CB 1.609 nan 31.823 nan 0.000 1.004 75 V HN 0.664 nan 8.190 nan 0.000 0.424 76 Y N 2.184 122.458 120.300 -0.042 0.000 2.907 76 Y HA 0.739 5.289 4.550 0.000 0.000 0.332 76 Y C 0.869 176.734 175.900 -0.058 0.000 1.211 76 Y CA -0.025 58.042 58.100 -0.055 0.000 1.387 76 Y CB -0.258 nan 38.460 nan 0.000 1.396 76 Y HN 2.684 nan 8.280 nan 0.000 0.519 77 N N 0.152 118.808 118.700 -0.073 0.000 3.779 77 N HA 0.301 5.041 4.740 0.000 0.000 0.279 77 N C -0.422 175.057 175.510 -0.053 0.000 2.052 77 N CA 0.886 53.893 53.050 -0.071 0.000 2.429 77 N CB -1.408 nan 38.487 nan 0.000 0.554 77 N HN 2.262 nan 8.380 nan 0.000 0.551 78 S N 0.602 116.271 115.700 -0.053 0.000 2.543 78 S HA 0.686 5.156 4.470 0.000 0.000 0.273 78 S C 0.885 175.454 174.600 -0.051 0.000 1.152 78 S CA 0.346 58.513 58.200 -0.055 0.000 0.910 78 S CB 1.622 64.778 63.200 -0.073 0.000 1.105 78 S HN 1.674 nan 8.310 nan 0.000 0.465 79 V N 4.238 124.125 119.914 -0.045 0.000 2.323 79 V HA 0.022 4.142 4.120 0.000 0.000 0.244 79 V C 2.905 178.961 176.094 -0.063 0.000 1.041 79 V CA 2.170 64.446 62.300 -0.039 0.000 1.025 79 V CB -1.438 30.366 31.823 -0.032 0.000 0.656 79 V HN 0.956 nan 8.190 nan 0.000 0.451 80 A N 0.212 122.983 122.820 -0.081 0.000 1.902 80 A HA -0.276 4.044 4.320 0.000 0.000 0.217 80 A C 2.212 179.696 177.584 -0.166 0.000 1.181 80 A CA 2.172 54.142 52.037 -0.111 0.000 0.623 80 A CB -0.535 18.400 19.000 -0.109 0.000 0.818 80 A HN 0.569 nan 8.150 nan 0.000 0.443 81 E N 0.015 120.101 120.200 -0.191 0.000 2.110 81 E HA -0.058 4.292 4.350 0.000 0.000 0.193 81 E C 2.024 178.541 176.600 -0.138 0.000 0.988 81 E CA 1.405 57.652 56.400 -0.256 0.000 0.804 81 E CB -0.382 29.186 29.700 -0.220 0.000 0.745 81 E HN 0.501 nan 8.360 nan 0.000 0.458 82 A N 0.919 123.699 122.820 -0.067 0.000 1.902 82 A HA -0.220 4.101 4.320 0.000 0.000 0.217 82 A C 2.009 179.575 177.584 -0.030 0.000 1.181 82 A CA 1.734 53.767 52.037 -0.007 0.000 0.623 82 A CB -0.420 18.595 19.000 0.024 0.000 0.818 82 A HN 0.162 nan 8.150 nan 0.000 0.443 83 K N -0.067 120.286 120.400 -0.079 0.000 2.097 83 K HA -0.144 4.176 4.320 0.000 0.000 0.206 83 K C 1.997 178.483 176.600 -0.191 0.000 1.049 83 K CA 1.492 57.711 56.287 -0.114 0.000 0.933 83 K CB -0.187 32.249 32.500 -0.106 0.000 0.717 83 K HN 0.487 nan 8.250 nan 0.000 0.442 84 K N -0.002 120.286 120.400 -0.187 0.000 1.978 84 K HA -0.099 4.221 4.320 0.000 0.000 0.214 84 K C 0.446 176.833 176.600 -0.355 0.000 1.049 84 K CA 1.256 57.408 56.287 -0.225 0.000 0.939 84 K CB -0.051 32.358 32.500 -0.151 0.000 0.721 84 K HN -0.038 nan 8.250 nan 0.000 0.441 85 F N 0.957 120.919 119.950 0.020 0.000 2.539 85 F HA 0.101 4.628 4.527 0.000 0.000 0.318 85 F C 0.290 176.106 175.800 0.027 0.000 1.135 85 F CA -1.360 56.659 58.000 0.031 0.000 0.915 85 F CB 1.502 40.532 39.000 0.049 0.000 1.176 85 F HN 0.026 nan 8.300 nan 0.000 0.440 86 E N 3.662 124.003 120.200 0.236 0.000 2.451 86 E HA 0.076 4.426 4.350 0.000 0.000 0.256 86 E C -2.577 174.100 176.600 0.129 0.000 1.294 86 E CA -1.482 54.996 56.400 0.130 0.000 1.005 86 E CB -0.484 29.270 29.700 0.089 0.000 0.990 86 E HN 0.178 nan 8.360 nan 0.000 0.505 87 P HA -0.025 nan 4.420 nan 0.000 0.256 87 P C 0.306 177.586 177.300 -0.032 0.000 1.189 87 P CA 0.824 63.939 63.100 0.025 0.000 0.808 87 P CB 0.135 31.723 31.700 -0.186 0.000 0.793 88 T N 0.162 114.746 114.554 0.050 0.000 3.034 88 T HA -0.088 4.262 4.350 0.000 0.000 0.248 88 T C 1.649 176.398 174.700 0.082 0.000 1.040 88 T CA 0.273 62.402 62.100 0.048 0.000 1.107 88 T CB -0.943 67.955 68.868 0.051 0.000 0.932 88 T HN 0.281 nan 8.240 nan 0.000 0.474 89 Y N 2.437 122.753 120.300 0.027 0.000 2.114 89 Y HA 0.026 4.576 4.550 0.000 0.000 0.282 89 Y C 2.567 178.488 175.900 0.035 0.000 1.165 89 Y CA 1.248 59.365 58.100 0.029 0.000 1.148 89 Y CB -0.912 37.562 38.460 0.022 0.000 0.972 89 Y HN 0.093 nan 8.280 nan 0.000 0.504 90 R N 0.931 121.346 120.500 -0.142 0.000 2.096 90 R HA -0.045 4.295 4.340 0.000 0.000 0.235 90 R C 2.103 178.402 176.300 -0.002 0.000 1.127 90 R CA 1.698 57.710 56.100 -0.147 0.000 0.968 90 R CB -0.716 29.313 30.300 -0.451 0.000 0.861 90 R HN 0.600 nan 8.270 nan 0.000 0.440 91 L N -0.902 120.300 121.223 -0.034 0.000 2.017 91 L HA -0.150 4.190 4.340 0.000 0.000 0.208 91 L C 2.336 179.267 176.870 0.100 0.000 1.073 91 L CA 1.299 56.142 54.840 0.005 0.000 0.745 91 L CB -0.756 41.295 42.059 -0.014 0.000 0.894 91 L HN 0.117 nan 8.230 nan 0.000 0.432 92 V N 0.013 119.986 119.914 0.098 0.000 2.343 92 V HA -0.272 3.848 4.120 0.000 0.000 0.247 92 V C 2.788 178.949 176.094 0.112 0.000 1.051 92 V CA 1.742 64.102 62.300 0.099 0.000 1.036 92 V CB -0.401 31.474 31.823 0.087 0.000 0.654 92 V HN 0.418 nan 8.190 nan 0.000 0.451 93 R N -1.713 118.869 120.500 0.136 0.000 2.096 93 R HA -0.168 4.172 4.340 0.000 0.000 0.235 93 R C 2.084 178.461 176.300 0.130 0.000 1.127 93 R CA 2.027 58.205 56.100 0.130 0.000 0.968 93 R CB -0.526 29.870 30.300 0.160 0.000 0.861 93 R HN 0.684 nan 8.270 nan 0.000 0.440 94 Y N -1.040 119.274 120.300 0.024 0.000 2.385 94 Y HA -0.174 4.376 4.550 0.000 0.000 0.214 94 Y C 1.728 177.634 175.900 0.010 0.000 0.957 94 Y CA 2.131 60.236 58.100 0.009 0.000 0.957 94 Y CB -0.541 37.915 38.460 -0.007 0.000 0.991 94 Y HN 0.088 nan 8.280 nan 0.000 0.522 95 G N -1.009 107.875 108.800 0.140 0.000 2.683 95 G HA2 0.294 4.254 3.960 0.000 0.000 0.149 95 G HA3 0.294 4.254 3.960 0.000 0.000 0.149 95 G C -1.238 173.709 174.900 0.078 0.000 1.467 95 G CA 0.425 45.538 45.100 0.021 0.000 0.806 95 G HN 0.429 nan 8.290 nan 0.000 0.709 96 L N 0.000 121.280 121.223 0.095 0.000 2.949 96 L HA 0.000 4.340 4.340 0.000 0.000 0.249 96 L CA 0.000 54.877 54.840 0.062 0.000 0.813 96 L CB 0.000 42.079 42.059 0.034 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502