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 2wvw_1_W DATA FIRST_RESID 1 DATA SEQUENCE MNLKQIAKDT AKTLQSYLTY QALRTVLAQL GETNPPLALW LHNFSAGKVQ DATA SEQUENCE DGEKYIEELF LEKPDLALRI MTVREHIAEE IAEFLPEMVV TGIQQANMEK DATA SEQUENCE RRQHL 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 N N 2.868 121.567 118.700 -0.001 0.000 2.605 2 N HA 0.234 4.974 4.740 -0.000 0.000 0.258 2 N C 0.623 176.133 175.510 0.000 0.000 1.156 2 N CA 0.051 53.101 53.050 -0.000 0.000 1.008 2 N CB 0.351 38.838 38.487 0.000 0.000 1.354 2 N HN 0.698 nan 8.380 nan 0.000 0.509 3 L N 2.421 123.644 121.223 0.000 0.000 2.046 3 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 3 L C 2.111 178.981 176.870 0.002 0.000 1.077 3 L CA 1.108 55.949 54.840 0.001 0.000 0.747 3 L CB -0.226 41.833 42.059 0.001 0.000 0.896 3 L HN 0.452 nan 8.230 nan 0.000 0.432 4 K N -0.340 120.061 120.400 0.002 0.000 2.063 4 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 4 K C 2.219 178.821 176.600 0.004 0.000 1.048 4 K CA 1.486 57.775 56.287 0.003 0.000 0.928 4 K CB -0.108 32.394 32.500 0.003 0.000 0.713 4 K HN 0.103 nan 8.250 nan 0.000 0.442 5 Q N 1.120 120.922 119.800 0.003 0.000 2.083 5 Q HA -0.021 4.319 4.340 -0.000 0.000 0.198 5 Q C 1.788 177.789 176.000 0.003 0.000 0.969 5 Q CA 1.326 57.131 55.803 0.003 0.000 0.838 5 Q CB -0.059 28.680 28.738 0.002 0.000 0.900 5 Q HN 0.288 nan 8.270 nan 0.000 0.436 6 I N 0.046 120.617 120.570 0.002 0.000 2.179 6 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 6 I C 2.175 178.293 176.117 0.002 0.000 1.088 6 I CA 1.077 62.377 61.300 0.001 0.000 1.357 6 I CB -0.506 37.493 38.000 -0.001 0.000 1.051 6 I HN 0.254 nan 8.210 nan 0.000 0.409 7 A N 0.602 123.424 122.820 0.003 0.000 1.858 7 A HA -0.261 4.058 4.320 -0.000 0.000 0.216 7 A C 2.339 179.928 177.584 0.008 0.000 1.190 7 A CA 1.862 53.902 52.037 0.005 0.000 0.617 7 A CB -0.568 18.435 19.000 0.005 0.000 0.827 7 A HN 0.273 nan 8.150 nan 0.000 0.443 8 K N -0.587 119.819 120.400 0.009 0.000 2.044 8 K HA -0.215 4.104 4.320 -0.000 0.000 0.210 8 K C 1.577 178.185 176.600 0.013 0.000 1.049 8 K CA 1.933 58.227 56.287 0.012 0.000 0.927 8 K CB -0.209 32.297 32.500 0.010 0.000 0.713 8 K HN 0.435 nan 8.250 nan 0.000 0.443 9 D N -0.717 119.689 120.400 0.010 0.000 2.144 9 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 9 D C 1.779 178.085 176.300 0.010 0.000 0.978 9 D CA 1.174 55.180 54.000 0.009 0.000 0.833 9 D CB -0.283 40.520 40.800 0.005 0.000 0.961 9 D HN 0.189 nan 8.370 nan 0.000 0.470 10 T N 0.469 115.028 114.554 0.007 0.000 2.821 10 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 10 T C 1.987 176.697 174.700 0.016 0.000 1.046 10 T CA 1.248 63.351 62.100 0.006 0.000 1.139 10 T CB -0.143 68.726 68.868 0.001 0.000 0.871 10 T HN 0.171 nan 8.240 nan 0.000 0.454 11 A N 1.695 124.528 122.820 0.021 0.000 1.873 11 A HA 0.017 4.337 4.320 -0.000 0.000 0.215 11 A C 2.589 180.197 177.584 0.040 0.000 1.186 11 A CA 2.286 54.341 52.037 0.030 0.000 0.616 11 A CB -1.099 17.917 19.000 0.026 0.000 0.823 11 A HN 0.530 nan 8.150 nan 0.000 0.442 12 K N -0.915 119.507 120.400 0.036 0.000 2.063 12 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 12 K C 2.066 178.697 176.600 0.051 0.000 1.048 12 K CA 2.374 58.687 56.287 0.043 0.000 0.928 12 K CB -1.898 30.622 32.500 0.034 0.000 0.713 12 K HN 0.514 nan 8.250 nan 0.000 0.442 13 T N 0.933 115.512 114.554 0.041 0.000 2.788 13 T HA -0.089 4.261 4.350 -0.000 0.000 0.268 13 T C 1.906 176.654 174.700 0.081 0.000 1.044 13 T CA 1.276 63.402 62.100 0.045 0.000 1.139 13 T CB -0.236 68.640 68.868 0.013 0.000 0.867 13 T HN 0.293 nan 8.240 nan 0.000 0.454 14 L N 1.292 122.559 121.223 0.074 0.000 1.988 14 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 14 L C 2.640 179.597 176.870 0.145 0.000 1.071 14 L CA 1.941 56.846 54.840 0.109 0.000 0.744 14 L CB -1.151 40.953 42.059 0.074 0.000 0.893 14 L HN 0.231 nan 8.230 nan 0.000 0.433 15 Q N -0.807 119.056 119.800 0.105 0.000 2.118 15 Q HA -0.269 4.070 4.340 -0.000 0.000 0.211 15 Q C 2.069 178.137 176.000 0.114 0.000 0.998 15 Q CA 2.980 58.843 55.803 0.100 0.000 0.872 15 Q CB -0.279 28.506 28.738 0.079 0.000 0.925 15 Q HN 0.594 nan 8.270 nan 0.000 0.414 16 S N -0.838 114.932 115.700 0.117 0.000 2.383 16 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 16 S C 1.482 176.173 174.600 0.152 0.000 1.026 16 S CA 0.966 59.235 58.200 0.116 0.000 0.981 16 S CB -0.515 62.740 63.200 0.090 0.000 0.818 16 S HN 0.532 nan 8.310 nan 0.000 0.472 17 Y N 2.340 122.677 120.300 0.062 0.000 2.224 17 Y HA -0.015 4.535 4.550 -0.000 0.000 0.289 17 Y C 1.829 177.816 175.900 0.145 0.000 1.146 17 Y CA 1.060 59.222 58.100 0.104 0.000 1.182 17 Y CB -0.373 38.132 38.460 0.074 0.000 0.983 17 Y HN 0.148 nan 8.280 nan 0.000 0.524 18 L N -1.214 120.089 121.223 0.134 0.000 2.141 18 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 18 L C 2.204 179.072 176.870 -0.003 0.000 1.094 18 L CA 1.630 56.497 54.840 0.045 0.000 0.763 18 L CB -0.848 41.269 42.059 0.096 0.000 0.908 18 L HN 0.194 nan 8.230 nan 0.000 0.437 19 T N -1.139 113.438 114.554 0.037 0.000 2.737 19 T HA -0.241 4.109 4.350 -0.000 0.000 0.265 19 T C 1.709 176.393 174.700 -0.028 0.000 1.038 19 T CA 1.369 63.495 62.100 0.043 0.000 1.144 19 T CB -0.351 68.576 68.868 0.098 0.000 0.866 19 T HN 0.347 nan 8.240 nan 0.000 0.434 20 Y N 1.659 121.832 120.300 -0.211 0.000 2.224 20 Y HA -0.132 4.418 4.550 -0.000 0.000 0.289 20 Y C 2.515 178.234 175.900 -0.301 0.000 1.146 20 Y CA 1.393 59.312 58.100 -0.303 0.000 1.182 20 Y CB -0.315 37.946 38.460 -0.332 0.000 0.983 20 Y HN 0.112 nan 8.280 nan 0.000 0.524 21 Q N 0.015 119.533 119.800 -0.471 0.000 2.187 21 Q HA 0.029 4.369 4.340 -0.000 0.000 0.199 21 Q C 2.350 178.179 176.000 -0.285 0.000 0.957 21 Q CA 1.259 56.767 55.803 -0.491 0.000 0.857 21 Q CB -0.322 28.191 28.738 -0.375 0.000 0.929 21 Q HN 0.561 nan 8.270 nan 0.000 0.453 22 A N 0.253 122.972 122.820 -0.168 0.000 1.902 22 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 22 A C 1.926 179.460 177.584 -0.083 0.000 1.181 22 A CA 1.381 53.369 52.037 -0.082 0.000 0.623 22 A CB -0.822 18.172 19.000 -0.011 0.000 0.818 22 A HN 0.475 nan 8.150 nan 0.000 0.443 23 L N 0.205 121.359 121.223 -0.114 0.000 2.013 23 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 23 L C 2.423 179.211 176.870 -0.137 0.000 1.073 23 L CA 2.226 57.011 54.840 -0.092 0.000 0.753 23 L CB -0.636 41.327 42.059 -0.161 0.000 0.890 23 L HN 0.387 nan 8.230 nan 0.000 0.432 24 R N -1.347 118.986 120.500 -0.279 0.000 2.081 24 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 24 R C 2.111 178.333 176.300 -0.130 0.000 1.131 24 R CA 1.760 57.714 56.100 -0.243 0.000 0.960 24 R CB -0.938 29.142 30.300 -0.367 0.000 0.856 24 R HN 0.426 nan 8.270 nan 0.000 0.436 25 T N 0.992 115.474 114.554 -0.120 0.000 2.652 25 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 25 T C 2.009 176.688 174.700 -0.036 0.000 1.039 25 T CA 1.793 63.850 62.100 -0.071 0.000 1.153 25 T CB -0.283 68.545 68.868 -0.067 0.000 0.863 25 T HN 0.281 nan 8.240 nan 0.000 0.428 26 V N 0.608 120.510 119.914 -0.020 0.000 2.548 26 V HA -0.017 4.103 4.120 -0.000 0.000 0.249 26 V C 2.262 178.368 176.094 0.020 0.000 1.055 26 V CA 1.148 63.452 62.300 0.006 0.000 1.065 26 V CB -0.833 31.002 31.823 0.021 0.000 0.681 26 V HN 0.243 nan 8.190 nan 0.000 0.462 27 L N 1.423 122.660 121.223 0.023 0.000 2.013 27 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 27 L C 2.821 179.704 176.870 0.022 0.000 1.073 27 L CA 2.571 57.437 54.840 0.043 0.000 0.753 27 L CB -1.595 40.489 42.059 0.042 0.000 0.890 27 L HN 0.458 nan 8.230 nan 0.000 0.432 28 A N -1.845 120.974 122.820 -0.003 0.000 1.930 28 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 28 A C 2.135 179.717 177.584 -0.003 0.000 1.175 28 A CA 1.237 53.269 52.037 -0.008 0.000 0.627 28 A CB -0.355 18.631 19.000 -0.023 0.000 0.815 28 A HN 0.527 nan 8.150 nan 0.000 0.443 29 Q N -0.308 119.491 119.800 -0.002 0.000 2.079 29 Q HA -0.035 4.305 4.340 -0.000 0.000 0.200 29 Q C 2.186 178.189 176.000 0.006 0.000 0.974 29 Q CA 1.079 56.882 55.803 0.000 0.000 0.840 29 Q CB -0.375 28.363 28.738 0.001 0.000 0.898 29 Q HN 0.717 nan 8.270 nan 0.000 0.430 30 L N -0.174 121.057 121.223 0.014 0.000 2.083 30 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 30 L C 2.362 179.244 176.870 0.020 0.000 1.083 30 L CA 1.118 55.971 54.840 0.021 0.000 0.752 30 L CB -0.918 41.165 42.059 0.041 0.000 0.899 30 L HN 0.283 nan 8.230 nan 0.000 0.433 31 G N -0.282 108.528 108.800 0.017 0.000 2.469 31 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 31 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 31 G C 1.457 176.359 174.900 0.003 0.000 1.136 31 G CA 0.760 45.865 45.100 0.009 0.000 0.759 31 G HN 0.445 nan 8.290 nan 0.000 0.562 32 E N -0.469 119.732 120.200 0.002 0.000 2.051 32 E HA -0.063 4.287 4.350 -0.000 0.000 0.189 32 E C 2.887 179.487 176.600 0.000 0.000 0.979 32 E CA 1.445 57.845 56.400 -0.000 0.000 0.803 32 E CB -0.095 29.604 29.700 -0.002 0.000 0.761 32 E HN 0.582 nan 8.360 nan 0.000 0.451 33 T N -1.616 112.939 114.554 0.001 0.000 3.031 33 T HA 0.020 4.370 4.350 -0.000 0.000 0.254 33 T C 0.973 175.673 174.700 -0.001 0.000 1.060 33 T CA 0.295 62.394 62.100 -0.001 0.000 1.135 33 T CB 0.265 69.131 68.868 -0.003 0.000 0.896 33 T HN -0.136 nan 8.240 nan 0.000 0.472 34 N N 1.314 120.017 118.700 0.004 0.000 2.716 34 N HA 0.349 5.089 4.740 -0.000 0.000 0.245 34 N C -2.695 172.827 175.510 0.019 0.000 1.495 34 N CA -1.811 51.242 53.050 0.006 0.000 0.759 34 N CB 1.560 40.045 38.487 -0.003 0.000 1.261 34 N HN -0.042 nan 8.380 nan 0.000 0.515 35 P HA -0.101 nan 4.420 nan 0.000 0.216 35 P C -1.435 175.891 177.300 0.042 0.000 1.157 35 P CA 1.521 64.635 63.100 0.023 0.000 0.880 35 P CB -0.368 31.340 31.700 0.013 0.000 0.791 36 P HA -0.114 nan 4.420 nan 0.000 0.217 36 P C 1.600 178.969 177.300 0.116 0.000 1.150 36 P CA 0.830 63.972 63.100 0.069 0.000 0.832 36 P CB -0.381 31.347 31.700 0.047 0.000 0.787 37 L N -0.512 120.763 121.223 0.086 0.000 2.156 37 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 37 L C 2.224 179.208 176.870 0.189 0.000 1.095 37 L CA 1.519 56.427 54.840 0.114 0.000 0.770 37 L CB -1.483 40.585 42.059 0.014 0.000 0.914 37 L HN -0.138 nan 8.230 nan 0.000 0.439 38 A N -0.554 122.344 122.820 0.129 0.000 1.883 38 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 38 A C 2.225 179.915 177.584 0.177 0.000 1.186 38 A CA 2.092 54.210 52.037 0.134 0.000 0.624 38 A CB -1.027 18.016 19.000 0.072 0.000 0.822 38 A HN 0.438 nan 8.150 nan 0.000 0.444 39 L N -1.724 119.590 121.223 0.152 0.000 2.046 39 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 39 L C 2.151 179.153 176.870 0.220 0.000 1.077 39 L CA 2.228 57.155 54.840 0.145 0.000 0.747 39 L CB -0.961 41.155 42.059 0.096 0.000 0.896 39 L HN 0.643 nan 8.230 nan 0.000 0.432 40 W N -0.346 121.009 121.300 0.092 0.000 2.335 40 W HA -0.297 4.363 4.660 -0.000 0.000 0.311 40 W C 2.397 179.010 176.519 0.156 0.000 1.213 40 W CA 2.139 59.544 57.345 0.100 0.000 1.274 40 W CB -0.363 29.122 29.460 0.042 0.000 1.148 40 W HN 0.256 nan 8.180 nan 0.000 0.498 41 L N 0.272 121.781 121.223 0.476 0.000 2.046 41 L HA -0.238 4.101 4.340 -0.000 0.000 0.208 41 L C 2.795 179.802 176.870 0.228 0.000 1.077 41 L CA 2.607 57.677 54.840 0.382 0.000 0.747 41 L CB -1.505 40.781 42.059 0.378 0.000 0.896 41 L HN 0.255 nan 8.230 nan 0.000 0.432 42 H N -0.551 118.580 119.070 0.103 0.000 2.293 42 H HA -0.136 4.420 4.556 -0.000 0.000 0.300 42 H C 1.798 177.122 175.328 -0.005 0.000 1.082 42 H CA 1.969 58.049 56.048 0.053 0.000 1.308 42 H CB 0.088 29.874 29.762 0.040 0.000 1.375 42 H HN 0.360 nan 8.280 nan 0.000 0.495 43 N N 0.499 119.232 118.700 0.056 0.000 2.166 43 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 43 N C 1.917 177.300 175.510 -0.212 0.000 1.019 43 N CA 1.149 54.153 53.050 -0.075 0.000 0.856 43 N CB -0.909 37.552 38.487 -0.043 0.000 0.993 43 N HN 0.361 nan 8.380 nan 0.000 0.426 44 F N 1.390 121.056 119.950 -0.474 0.000 2.146 44 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 44 F C 2.068 177.741 175.800 -0.212 0.000 1.096 44 F CA 1.076 58.762 58.000 -0.522 0.000 1.275 44 F CB -0.214 38.190 39.000 -0.994 0.000 1.008 44 F HN -0.098 nan 8.300 nan 0.000 0.480 45 S N 0.498 116.126 115.700 -0.120 0.000 2.489 45 S HA 0.201 4.671 4.470 -0.000 0.000 0.228 45 S C 1.096 175.589 174.600 -0.179 0.000 0.995 45 S CA 0.326 58.505 58.200 -0.034 0.000 0.934 45 S CB -0.736 62.565 63.200 0.168 0.000 0.771 45 S HN 0.468 nan 8.310 nan 0.000 0.522 46 A N 1.385 124.053 122.820 -0.254 0.000 2.513 46 A HA 0.445 4.764 4.320 -0.000 0.000 0.274 46 A C 1.346 178.821 177.584 -0.182 0.000 1.115 46 A CA 0.464 52.361 52.037 -0.232 0.000 0.792 46 A CB -1.125 17.725 19.000 -0.251 0.000 1.053 46 A HN 0.933 nan 8.150 nan 0.000 0.515 47 G N 2.338 111.052 108.800 -0.144 0.000 2.182 47 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 47 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 47 G C 0.484 175.315 174.900 -0.114 0.000 1.042 47 G CA 0.679 45.708 45.100 -0.119 0.000 0.775 47 G HN 0.798 nan 8.290 nan 0.000 0.501 48 K N -0.896 119.439 120.400 -0.109 0.000 2.440 48 K HA 0.262 4.582 4.320 -0.000 0.000 0.207 48 K C 1.863 178.466 176.600 0.005 0.000 1.112 48 K CA 0.677 56.943 56.287 -0.036 0.000 1.036 48 K CB 0.845 33.336 32.500 -0.015 0.000 0.935 48 K HN 0.490 nan 8.250 nan 0.000 0.564 49 V N -1.587 118.258 119.914 -0.115 0.000 3.577 49 V HA 0.047 4.167 4.120 -0.000 0.000 0.294 49 V C 2.107 178.132 176.094 -0.114 0.000 1.317 49 V CA 1.015 63.205 62.300 -0.183 0.000 1.169 49 V CB -0.704 30.991 31.823 -0.214 0.000 1.011 49 V HN 0.183 nan 8.190 nan 0.000 0.426 50 Q N 1.120 120.879 119.800 -0.068 0.000 2.046 50 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 50 Q C 1.243 177.241 176.000 -0.002 0.000 0.975 50 Q CA 1.955 57.729 55.803 -0.047 0.000 0.836 50 Q CB -0.276 28.439 28.738 -0.037 0.000 0.896 50 Q HN 0.730 nan 8.270 nan 0.000 0.428 51 D N -1.570 118.850 120.400 0.033 0.000 2.440 51 D HA 0.470 5.110 4.640 -0.000 0.000 0.239 51 D C 1.094 177.465 176.300 0.118 0.000 1.084 51 D CA -0.056 53.983 54.000 0.065 0.000 0.843 51 D CB 0.984 41.821 40.800 0.061 0.000 1.097 51 D HN 0.115 nan 8.370 nan 0.000 0.531 52 G N 3.126 111.996 108.800 0.118 0.000 2.432 52 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 52 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 52 G C 1.124 176.152 174.900 0.213 0.000 1.135 52 G CA 0.508 45.710 45.100 0.170 0.000 0.767 52 G HN 0.453 nan 8.290 nan 0.000 0.550 53 E N 0.620 120.914 120.200 0.156 0.000 2.076 53 E HA 0.018 4.367 4.350 -0.000 0.000 0.190 53 E C 2.858 179.547 176.600 0.147 0.000 0.979 53 E CA 1.328 57.814 56.400 0.143 0.000 0.807 53 E CB -0.570 29.191 29.700 0.102 0.000 0.761 53 E HN 0.495 nan 8.360 nan 0.000 0.454 54 K N 1.115 121.597 120.400 0.138 0.000 2.063 54 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 54 K C 2.053 178.751 176.600 0.164 0.000 1.048 54 K CA 1.621 57.984 56.287 0.127 0.000 0.928 54 K CB -1.405 31.156 32.500 0.102 0.000 0.713 54 K HN 0.229 nan 8.250 nan 0.000 0.442 55 Y N 0.715 121.072 120.300 0.095 0.000 2.089 55 Y HA -0.134 4.416 4.550 -0.000 0.000 0.282 55 Y C 2.160 178.173 175.900 0.189 0.000 1.139 55 Y CA 1.894 60.069 58.100 0.126 0.000 1.123 55 Y CB -0.276 38.247 38.460 0.104 0.000 0.980 55 Y HN 0.175 nan 8.280 nan 0.000 0.493 56 I N 0.225 120.860 120.570 0.108 0.000 2.194 56 I HA -0.316 3.853 4.170 -0.000 0.000 0.246 56 I C 2.394 178.578 176.117 0.111 0.000 1.093 56 I CA 1.894 63.221 61.300 0.046 0.000 1.355 56 I CB -0.390 37.718 38.000 0.179 0.000 1.046 56 I HN 0.275 nan 8.210 nan 0.000 0.413 57 E N 1.060 121.356 120.200 0.161 0.000 2.110 57 E HA -0.215 4.134 4.350 -0.000 0.000 0.193 57 E C 2.014 178.711 176.600 0.161 0.000 0.988 57 E CA 1.364 57.876 56.400 0.186 0.000 0.804 57 E CB -0.066 29.706 29.700 0.120 0.000 0.745 57 E HN 0.408 nan 8.360 nan 0.000 0.458 58 E N -0.343 119.931 120.200 0.123 0.000 2.110 58 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 58 E C 1.999 178.726 176.600 0.212 0.000 0.988 58 E CA 0.900 57.413 56.400 0.189 0.000 0.804 58 E CB -0.163 29.665 29.700 0.212 0.000 0.745 58 E HN 0.214 nan 8.360 nan 0.000 0.458 59 L N 0.126 121.369 121.223 0.033 0.000 2.109 59 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 59 L C 1.987 178.760 176.870 -0.163 0.000 1.086 59 L CA 1.255 55.963 54.840 -0.220 0.000 0.760 59 L CB -0.531 41.298 42.059 -0.382 0.000 0.910 59 L HN 0.002 nan 8.230 nan 0.000 0.437 60 F N -0.516 119.385 119.950 -0.081 0.000 2.154 60 F HA -0.308 4.219 4.527 -0.000 0.000 0.301 60 F C 2.137 177.906 175.800 -0.051 0.000 1.087 60 F CA 1.640 59.606 58.000 -0.058 0.000 1.274 60 F CB -0.164 38.819 39.000 -0.029 0.000 1.009 60 F HN 0.081 nan 8.300 nan 0.000 0.485 61 L N -0.880 120.451 121.223 0.179 0.000 2.093 61 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 61 L C 2.221 179.120 176.870 0.047 0.000 1.085 61 L CA 1.083 55.989 54.840 0.110 0.000 0.755 61 L CB -0.631 41.493 42.059 0.108 0.000 0.904 61 L HN 0.099 nan 8.230 nan 0.000 0.435 62 E N 0.331 120.528 120.200 -0.005 0.000 2.079 62 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 62 E C 0.559 177.031 176.600 -0.214 0.000 0.961 62 E CA 0.714 57.078 56.400 -0.060 0.000 0.823 62 E CB 0.195 29.916 29.700 0.035 0.000 0.789 62 E HN 0.133 nan 8.360 nan 0.000 0.459 63 K N 1.076 121.314 120.400 -0.271 0.000 2.827 63 K HA 0.181 4.501 4.320 -0.000 0.000 0.186 63 K C -2.150 174.267 176.600 -0.305 0.000 1.093 63 K CA -1.497 54.587 56.287 -0.338 0.000 0.993 63 K CB 1.817 34.027 32.500 -0.484 0.000 1.199 63 K HN -0.167 nan 8.250 nan 0.000 0.598 64 P HA -0.221 nan 4.420 nan 0.000 0.219 64 P C 0.238 177.317 177.300 -0.369 0.000 1.146 64 P CA 1.303 64.202 63.100 -0.335 0.000 0.808 64 P CB 0.327 32.059 31.700 0.053 0.000 0.779 65 D N 0.192 120.455 120.400 -0.228 0.000 2.092 65 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 65 D C 1.996 178.183 176.300 -0.189 0.000 0.994 65 D CA 0.940 54.835 54.000 -0.175 0.000 0.828 65 D CB -0.954 39.760 40.800 -0.143 0.000 0.963 65 D HN 0.086 nan 8.370 nan 0.000 0.450 66 L N 1.352 122.449 121.223 -0.210 0.000 2.056 66 L HA 0.012 4.351 4.340 -0.000 0.000 0.207 66 L C 2.817 179.573 176.870 -0.189 0.000 1.078 66 L CA 1.242 55.988 54.840 -0.156 0.000 0.749 66 L CB -1.445 40.540 42.059 -0.123 0.000 0.901 66 L HN 0.083 nan 8.230 nan 0.000 0.433 67 A N -0.517 122.090 122.820 -0.354 0.000 1.892 67 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 67 A C 2.351 179.732 177.584 -0.338 0.000 1.188 67 A CA 2.051 53.814 52.037 -0.457 0.000 0.631 67 A CB -0.899 17.486 19.000 -1.026 0.000 0.822 67 A HN 0.406 nan 8.150 nan 0.000 0.447 68 L N -1.432 119.575 121.223 -0.361 0.000 2.093 68 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 68 L C 2.872 179.704 176.870 -0.064 0.000 1.085 68 L CA 1.341 56.092 54.840 -0.148 0.000 0.755 68 L CB -0.433 41.570 42.059 -0.093 0.000 0.904 68 L HN 0.356 nan 8.230 nan 0.000 0.435 69 R N 0.081 120.537 120.500 -0.074 0.000 2.080 69 R HA -0.156 4.184 4.340 -0.000 0.000 0.236 69 R C 2.324 178.626 176.300 0.003 0.000 1.137 69 R CA 1.581 57.665 56.100 -0.027 0.000 0.943 69 R CB -0.442 29.840 30.300 -0.030 0.000 0.846 69 R HN 0.287 nan 8.270 nan 0.000 0.431 70 I N 0.567 121.142 120.570 0.008 0.000 2.208 70 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 70 I C 2.463 178.615 176.117 0.059 0.000 1.097 70 I CA 1.403 62.734 61.300 0.051 0.000 1.363 70 I CB -0.119 37.948 38.000 0.111 0.000 1.051 70 I HN 0.241 nan 8.210 nan 0.000 0.413 71 M N -0.318 119.310 119.600 0.047 0.000 2.108 71 M HA -0.222 4.258 4.480 -0.000 0.000 0.261 71 M C 2.253 178.591 176.300 0.063 0.000 1.066 71 M CA 2.075 57.416 55.300 0.068 0.000 1.107 71 M CB -0.537 32.108 32.600 0.074 0.000 1.356 71 M HN 0.250 nan 8.290 nan 0.000 0.406 72 T N -0.140 114.443 114.554 0.049 0.000 2.777 72 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 72 T C 1.825 176.576 174.700 0.084 0.000 1.040 72 T CA 1.234 63.364 62.100 0.050 0.000 1.141 72 T CB -0.266 68.621 68.868 0.032 0.000 0.868 72 T HN 0.149 nan 8.240 nan 0.000 0.444 73 V N 2.846 122.808 119.914 0.080 0.000 2.307 73 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 73 V C 2.790 178.937 176.094 0.087 0.000 1.045 73 V CA 1.791 64.147 62.300 0.092 0.000 1.024 73 V CB -0.719 31.132 31.823 0.047 0.000 0.651 73 V HN 0.508 nan 8.190 nan 0.000 0.449 74 R N 0.949 121.490 120.500 0.069 0.000 2.105 74 R HA -0.247 4.093 4.340 -0.000 0.000 0.239 74 R C 2.089 178.440 176.300 0.086 0.000 1.135 74 R CA 2.326 58.465 56.100 0.066 0.000 0.967 74 R CB -0.582 29.760 30.300 0.070 0.000 0.861 74 R HN 0.632 nan 8.270 nan 0.000 0.442 75 E N 0.134 120.390 120.200 0.094 0.000 2.047 75 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 75 E C 2.028 178.709 176.600 0.136 0.000 0.987 75 E CA 1.324 57.779 56.400 0.092 0.000 0.799 75 E CB -0.199 29.542 29.700 0.069 0.000 0.752 75 E HN 0.641 nan 8.360 nan 0.000 0.449 76 H N -0.180 118.908 119.070 0.029 0.000 2.326 76 H HA -0.079 4.477 4.556 -0.000 0.000 0.301 76 H C 2.293 177.643 175.328 0.036 0.000 1.081 76 H CA 1.328 57.394 56.048 0.029 0.000 1.334 76 H CB 0.106 29.881 29.762 0.022 0.000 1.385 76 H HN 0.163 nan 8.280 nan 0.000 0.504 77 I N 0.707 121.340 120.570 0.106 0.000 2.151 77 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 77 I C 2.865 179.026 176.117 0.073 0.000 1.080 77 I CA 1.130 62.445 61.300 0.025 0.000 1.339 77 I CB -0.406 37.601 38.000 0.012 0.000 1.039 77 I HN 0.386 nan 8.210 nan 0.000 0.409 78 A N 0.370 123.244 122.820 0.090 0.000 1.902 78 A HA -0.243 4.076 4.320 -0.000 0.000 0.217 78 A C 2.175 179.810 177.584 0.085 0.000 1.181 78 A CA 1.846 53.934 52.037 0.086 0.000 0.623 78 A CB -0.657 18.389 19.000 0.077 0.000 0.818 78 A HN 0.473 nan 8.150 nan 0.000 0.443 79 E N -0.435 119.828 120.200 0.105 0.000 2.204 79 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 79 E C 1.891 178.559 176.600 0.114 0.000 0.990 79 E CA 1.135 57.595 56.400 0.100 0.000 0.821 79 E CB -0.028 29.744 29.700 0.120 0.000 0.750 79 E HN 0.609 nan 8.360 nan 0.000 0.477 80 E N 0.223 120.508 120.200 0.141 0.000 2.086 80 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 80 E C 2.275 179.014 176.600 0.233 0.000 0.975 80 E CA 0.853 57.348 56.400 0.158 0.000 0.813 80 E CB 0.146 29.898 29.700 0.087 0.000 0.768 80 E HN 0.452 nan 8.360 nan 0.000 0.457 81 I N -2.896 117.789 120.570 0.192 0.000 4.035 81 I HA 0.343 4.513 4.170 -0.000 0.000 0.321 81 I C 2.202 178.444 176.117 0.208 0.000 1.289 81 I CA 0.385 61.857 61.300 0.287 0.000 1.236 81 I CB 0.163 38.276 38.000 0.188 0.000 1.076 81 I HN -0.168 nan 8.210 nan 0.000 0.418 82 A N 2.871 125.743 122.820 0.086 0.000 1.908 82 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 82 A C 2.327 179.891 177.584 -0.034 0.000 1.181 82 A CA 2.200 54.260 52.037 0.038 0.000 0.627 82 A CB -0.908 18.106 19.000 0.023 0.000 0.818 82 A HN 0.768 nan 8.150 nan 0.000 0.445 83 E N -1.466 118.627 120.200 -0.177 0.000 2.333 83 E HA -0.147 4.203 4.350 -0.000 0.000 0.198 83 E C 1.111 177.484 176.600 -0.379 0.000 1.007 83 E CA 1.179 57.377 56.400 -0.337 0.000 0.845 83 E CB -0.390 29.000 29.700 -0.517 0.000 0.766 83 E HN 0.624 nan 8.360 nan 0.000 0.507 84 F N 0.512 120.473 119.950 0.019 0.000 2.746 84 F HA 0.278 4.805 4.527 0.000 0.000 0.297 84 F C 1.726 177.535 175.800 0.015 0.000 1.113 84 F CA -0.080 57.929 58.000 0.015 0.000 1.367 84 F CB 0.073 39.082 39.000 0.015 0.000 1.111 84 F HN -0.064 nan 8.300 nan 0.000 0.590 85 L N 0.514 121.829 121.223 0.153 0.000 2.056 85 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 85 L C -0.314 176.594 176.870 0.063 0.000 1.078 85 L CA 1.091 55.991 54.840 0.101 0.000 0.749 85 L CB -1.988 40.117 42.059 0.077 0.000 0.901 85 L HN 0.044 nan 8.230 nan 0.000 0.433 86 P HA -0.205 nan 4.420 nan 0.000 0.213 86 P C 1.407 178.728 177.300 0.035 0.000 1.170 86 P CA 1.392 64.508 63.100 0.027 0.000 0.902 86 P CB 0.010 31.716 31.700 0.010 0.000 0.789 87 E N -0.885 119.345 120.200 0.050 0.000 2.070 87 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 87 E C 2.049 178.680 176.600 0.050 0.000 1.004 87 E CA 1.436 57.869 56.400 0.054 0.000 0.805 87 E CB -0.476 29.272 29.700 0.079 0.000 0.744 87 E HN 0.236 nan 8.360 nan 0.000 0.451 88 M N -0.040 119.598 119.600 0.064 0.000 2.213 88 M HA -0.155 4.324 4.480 -0.000 0.000 0.263 88 M C 2.306 178.623 176.300 0.028 0.000 1.062 88 M CA 1.005 56.334 55.300 0.048 0.000 1.105 88 M CB 0.054 32.691 32.600 0.060 0.000 1.385 88 M HN 0.017 nan 8.290 nan 0.000 0.417 89 V N -0.906 119.023 119.914 0.026 0.000 2.446 89 V HA -0.138 3.982 4.120 -0.000 0.000 0.244 89 V C 2.194 178.293 176.094 0.008 0.000 1.039 89 V CA 1.028 63.335 62.300 0.011 0.000 1.045 89 V CB -0.161 31.666 31.823 0.008 0.000 0.681 89 V HN 0.218 nan 8.190 nan 0.000 0.459 90 V N 0.919 120.841 119.914 0.013 0.000 2.244 90 V HA -0.233 3.886 4.120 -0.000 0.000 0.244 90 V C 2.881 178.980 176.094 0.009 0.000 1.042 90 V CA 2.649 64.955 62.300 0.010 0.000 1.006 90 V CB -1.056 30.774 31.823 0.012 0.000 0.641 90 V HN 0.789 nan 8.190 nan 0.000 0.446 91 T N -1.401 113.161 114.554 0.014 0.000 2.915 91 T HA -0.041 4.309 4.350 -0.000 0.000 0.269 91 T C 1.910 176.614 174.700 0.008 0.000 1.071 91 T CA 1.451 63.558 62.100 0.012 0.000 1.132 91 T CB -0.526 68.352 68.868 0.015 0.000 0.878 91 T HN 0.463 nan 8.240 nan 0.000 0.479 92 G N 1.500 110.304 108.800 0.008 0.000 2.421 92 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.216 92 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.216 92 G C 1.550 176.449 174.900 -0.001 0.000 1.171 92 G CA 0.718 45.819 45.100 0.003 0.000 0.775 92 G HN 0.550 nan 8.290 nan 0.000 0.543 93 I N 0.425 120.994 120.570 -0.002 0.000 2.179 93 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 93 I C 3.080 179.196 176.117 -0.002 0.000 1.088 93 I CA 1.277 62.575 61.300 -0.004 0.000 1.357 93 I CB -0.255 37.742 38.000 -0.005 0.000 1.051 93 I HN 0.289 nan 8.210 nan 0.000 0.409 94 Q N 0.136 119.936 119.800 0.000 0.000 2.124 94 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 94 Q C 2.482 178.482 176.000 0.000 0.000 0.977 94 Q CA 2.003 57.806 55.803 0.001 0.000 0.850 94 Q CB -0.386 28.354 28.738 0.003 0.000 0.901 94 Q HN 0.681 nan 8.270 nan 0.000 0.429 95 Q N 0.632 120.432 119.800 0.001 0.000 2.123 95 Q HA 0.059 4.399 4.340 -0.000 0.000 0.199 95 Q C 2.098 178.097 176.000 -0.002 0.000 0.966 95 Q CA 1.376 57.179 55.803 0.000 0.000 0.845 95 Q CB -0.668 28.070 28.738 0.001 0.000 0.907 95 Q HN 0.503 nan 8.270 nan 0.000 0.439 96 A N 1.404 124.223 122.820 -0.003 0.000 1.873 96 A HA -0.180 4.139 4.320 -0.000 0.000 0.215 96 A C 2.097 179.678 177.584 -0.004 0.000 1.186 96 A CA 1.562 53.597 52.037 -0.004 0.000 0.616 96 A CB -0.439 18.557 19.000 -0.006 0.000 0.823 96 A HN 0.608 nan 8.150 nan 0.000 0.442 97 N N 0.219 118.916 118.700 -0.004 0.000 2.021 97 N HA -0.250 4.490 4.740 -0.000 0.000 0.198 97 N C 1.789 177.297 175.510 -0.003 0.000 1.041 97 N CA 2.353 55.401 53.050 -0.004 0.000 0.862 97 N CB -0.583 37.902 38.487 -0.003 0.000 1.048 97 N HN 0.728 nan 8.380 nan 0.000 0.427 98 M N -0.386 119.213 119.600 -0.002 0.000 2.394 98 M HA 0.138 4.618 4.480 -0.000 0.000 0.264 98 M C 1.746 178.045 176.300 -0.002 0.000 1.073 98 M CA 1.923 57.222 55.300 -0.002 0.000 1.111 98 M CB -0.575 32.025 32.600 -0.001 0.000 1.401 98 M HN 0.110 nan 8.290 nan 0.000 0.448 99 E N 1.350 121.549 120.200 -0.002 0.000 2.208 99 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 99 E C 1.920 178.518 176.600 -0.003 0.000 0.988 99 E CA 1.445 57.843 56.400 -0.002 0.000 0.828 99 E CB -0.574 29.124 29.700 -0.003 0.000 0.763 99 E HN 0.642 nan 8.360 nan 0.000 0.478 100 K N -0.270 120.128 120.400 -0.003 0.000 2.167 100 K HA 0.117 4.437 4.320 -0.000 0.000 0.203 100 K C 2.249 178.847 176.600 -0.003 0.000 1.052 100 K CA 0.784 57.069 56.287 -0.004 0.000 0.956 100 K CB 0.103 32.601 32.500 -0.005 0.000 0.735 100 K HN 0.303 nan 8.250 nan 0.000 0.451 101 R N -0.642 119.857 120.500 -0.003 0.000 2.115 101 R HA -0.025 4.315 4.340 -0.000 0.000 0.226 101 R C 2.540 178.839 176.300 -0.002 0.000 1.100 101 R CA 1.321 57.420 56.100 -0.002 0.000 0.980 101 R CB -0.199 30.100 30.300 -0.002 0.000 0.875 101 R HN 0.106 nan 8.270 nan 0.000 0.445 102 R N 0.864 121.363 120.500 -0.002 0.000 2.090 102 R HA -0.071 4.269 4.340 -0.000 0.000 0.228 102 R C 2.248 178.547 176.300 -0.002 0.000 1.110 102 R CA 1.692 57.791 56.100 -0.002 0.000 0.973 102 R CB -1.667 28.632 30.300 -0.001 0.000 0.869 102 R HN 0.492 nan 8.270 nan 0.000 0.440 103 Q N -0.904 118.895 119.800 -0.002 0.000 2.079 103 Q HA -0.069 4.271 4.340 -0.000 0.000 0.200 103 Q C 2.336 178.335 176.000 -0.002 0.000 0.974 103 Q CA 2.737 58.539 55.803 -0.002 0.000 0.840 103 Q CB -1.134 27.603 28.738 -0.003 0.000 0.898 103 Q HN 1.059 nan 8.270 nan 0.000 0.430 104 H N -1.677 117.392 119.070 -0.002 0.000 2.320 104 H HA 0.689 5.245 4.556 -0.000 0.000 0.318 104 H C 1.834 177.161 175.328 -0.002 0.000 1.098 104 H CA 1.412 57.459 56.048 -0.002 0.000 1.569 104 H CB -0.812 28.948 29.762 -0.003 0.000 1.506 104 H HN 0.961 nan 8.280 nan 0.000 0.632 105 L N 0.000 121.222 121.223 -0.002 0.000 2.949 105 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 105 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 105 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 105 L HN 0.000 nan 8.230 nan 0.000 0.502