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 2wv6_1_G DATA FIRST_RESID 1 DATA SEQUENCE APQNITELcS EYHNTQIYEL NKEIKTYTES LAGYREMVII SFANGATFQV DATA SEQUENCE EVPGSQHXES QKRPLERMKD TLRAAYFTGI KVSKLcVWNN KTPNSIAAIE DATA SEQUENCE LSN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.031 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 P HA 0.365 nan 4.420 nan 0.000 0.272 2 P C 0.209 177.491 177.300 -0.030 0.000 1.230 2 P CA -0.261 62.815 63.100 -0.040 0.000 0.788 2 P CB 0.455 32.120 31.700 -0.058 0.000 0.949 3 Q N 0.482 120.267 119.800 -0.025 0.000 2.219 3 Q HA 0.127 4.467 4.340 0.000 0.000 0.209 3 Q C -0.555 175.434 176.000 -0.017 0.000 0.854 3 Q CA -0.373 55.419 55.803 -0.018 0.000 0.960 3 Q CB -0.219 28.511 28.738 -0.014 0.000 1.116 3 Q HN 0.598 nan 8.270 nan 0.000 0.500 4 N N -1.073 117.614 118.700 -0.023 0.000 2.416 4 N HA 0.244 4.985 4.740 0.000 0.000 0.276 4 N C -0.035 175.459 175.510 -0.027 0.000 1.261 4 N CA -0.857 52.179 53.050 -0.022 0.000 0.790 4 N CB 1.022 39.495 38.487 -0.023 0.000 1.554 4 N HN -0.000 nan 8.380 nan 0.000 0.481 5 I N -0.014 120.542 120.570 -0.024 0.000 2.335 5 I HA -0.255 3.915 4.170 0.000 0.000 0.251 5 I C 1.159 177.253 176.117 -0.039 0.000 1.129 5 I CA 1.547 62.832 61.300 -0.026 0.000 1.402 5 I CB -0.046 37.938 38.000 -0.027 0.000 1.069 5 I HN 0.742 nan 8.210 nan 0.000 0.424 6 T N 0.424 114.952 114.554 -0.043 0.000 2.708 6 T HA -0.184 4.166 4.350 0.000 0.000 0.266 6 T C 1.686 176.351 174.700 -0.059 0.000 1.037 6 T CA 1.635 63.703 62.100 -0.052 0.000 1.146 6 T CB -0.184 68.656 68.868 -0.047 0.000 0.865 6 T HN 0.478 nan 8.240 nan 0.000 0.435 7 E N 0.632 120.798 120.200 -0.057 0.000 2.072 7 E HA 0.003 4.353 4.350 0.000 0.000 0.190 7 E C 2.299 178.838 176.600 -0.102 0.000 0.982 7 E CA 0.630 56.988 56.400 -0.069 0.000 0.803 7 E CB -0.252 29.414 29.700 -0.058 0.000 0.755 7 E HN 0.405 nan 8.360 nan 0.000 0.453 8 L N 0.552 121.716 121.223 -0.097 0.000 2.043 8 L HA -0.271 4.069 4.340 0.000 0.000 0.212 8 L C 2.782 179.517 176.870 -0.224 0.000 1.075 8 L CA 0.906 55.656 54.840 -0.150 0.000 0.752 8 L CB -0.504 41.518 42.059 -0.062 0.000 0.891 8 L HN 0.336 nan 8.230 nan 0.000 0.432 9 c N -0.174 118.380 118.600 -0.077 0.000 2.425 9 c HA -0.142 4.428 4.570 0.000 0.000 0.277 9 c C 3.309 177.368 174.090 -0.052 0.000 1.280 9 c CA 1.202 57.541 56.329 0.017 0.000 1.744 9 c CB -0.762 41.727 42.510 -0.034 0.000 1.989 9 c HN 0.714 nan 8.230 nan 0.000 0.491 10 S N -0.026 115.613 115.700 -0.101 0.000 2.507 10 S HA -0.090 4.380 4.470 0.000 0.000 0.235 10 S C 1.434 175.964 174.600 -0.115 0.000 0.988 10 S CA 1.340 59.488 58.200 -0.086 0.000 0.944 10 S CB -0.713 62.443 63.200 -0.072 0.000 0.762 10 S HN 0.793 nan 8.310 nan 0.000 0.526 11 E N -0.151 119.901 120.200 -0.246 0.000 2.285 11 E HA 0.056 4.407 4.350 0.000 0.000 0.194 11 E C -0.288 176.162 176.600 -0.250 0.000 0.997 11 E CA 0.343 56.570 56.400 -0.288 0.000 0.845 11 E CB -0.001 29.451 29.700 -0.414 0.000 0.782 11 E HN 0.716 nan 8.360 nan 0.000 0.491 12 Y N -0.437 119.855 120.300 -0.013 0.000 2.334 12 Y HA 0.237 4.787 4.550 0.000 0.000 0.325 12 Y C 0.525 176.496 175.900 0.119 0.000 1.308 12 Y CA -0.853 57.278 58.100 0.051 0.000 1.389 12 Y CB 0.464 38.857 38.460 -0.112 0.000 1.328 12 Y HN -0.047 nan 8.280 nan 0.000 0.532 13 H N 1.339 120.610 119.070 0.335 0.000 2.473 13 H HA 0.276 4.832 4.556 0.000 0.000 0.327 13 H C -0.422 175.069 175.328 0.270 0.000 1.105 13 H CA -0.880 55.309 56.048 0.235 0.000 1.280 13 H CB 0.358 30.245 29.762 0.208 0.000 1.450 13 H HN 0.577 nan 8.280 nan 0.000 0.492 14 N N 2.015 120.510 118.700 -0.341 0.000 2.740 14 N HA -0.185 4.556 4.740 0.000 0.000 0.248 14 N C -0.951 174.553 175.510 -0.010 0.000 1.062 14 N CA 1.418 54.344 53.050 -0.207 0.000 0.704 14 N CB -1.346 37.039 38.487 -0.169 0.000 0.968 14 N HN 0.813 nan 8.380 nan 0.000 0.547 15 T N -2.774 111.722 114.554 -0.098 0.000 2.942 15 T HA 0.748 5.098 4.350 0.000 0.000 0.289 15 T C -0.038 174.563 174.700 -0.166 0.000 1.044 15 T CA -0.845 61.137 62.100 -0.197 0.000 1.023 15 T CB 3.077 71.730 68.868 -0.358 0.000 1.123 15 T HN 0.351 nan 8.240 nan 0.000 0.512 16 Q N 0.308 119.981 119.800 -0.211 0.000 2.534 16 Q HA 0.566 4.906 4.340 0.000 0.000 0.290 16 Q C -1.770 174.045 176.000 -0.309 0.000 0.991 16 Q CA -1.166 54.483 55.803 -0.256 0.000 0.783 16 Q CB 1.670 30.223 28.738 -0.309 0.000 1.470 16 Q HN 0.588 nan 8.270 nan 0.000 0.406 17 I N 2.249 122.642 120.570 -0.295 0.000 2.396 17 I HA 0.330 4.500 4.170 0.000 0.000 0.292 17 I C -0.856 175.059 176.117 -0.336 0.000 0.999 17 I CA -0.468 60.686 61.300 -0.243 0.000 1.310 17 I CB 0.660 38.572 38.000 -0.147 0.000 1.404 17 I HN 0.679 nan 8.210 nan 0.000 0.496 18 Y N 3.634 123.874 120.300 -0.100 0.000 2.341 18 Y HA 0.276 4.826 4.550 0.000 0.000 0.338 18 Y C 0.442 176.271 175.900 -0.119 0.000 0.965 18 Y CA -0.731 57.318 58.100 -0.084 0.000 1.108 18 Y CB 1.811 40.236 38.460 -0.058 0.000 1.180 18 Y HN 0.504 nan 8.280 nan 0.000 0.458 19 E N 3.854 124.100 120.200 0.077 0.000 2.167 19 E HA 0.289 4.639 4.350 0.000 0.000 0.284 19 E C -0.676 175.902 176.600 -0.037 0.000 1.016 19 E CA 0.009 56.407 56.400 -0.002 0.000 0.817 19 E CB 0.771 30.469 29.700 -0.002 0.000 1.080 19 E HN 0.779 nan 8.360 nan 0.000 0.397 20 L N 3.162 124.320 121.223 -0.108 0.000 2.519 20 L HA 0.168 4.509 4.340 0.000 0.000 0.194 20 L C 0.346 177.156 176.870 -0.099 0.000 1.072 20 L CA -0.231 54.498 54.840 -0.185 0.000 0.845 20 L CB 0.110 41.891 42.059 -0.463 0.000 1.138 20 L HN 0.568 nan 8.230 nan 0.000 0.487 21 N N 1.729 120.392 118.700 -0.061 0.000 2.725 21 N HA -0.188 4.552 4.740 0.000 0.000 0.251 21 N C -0.671 174.853 175.510 0.023 0.000 1.031 21 N CA 1.013 54.058 53.050 -0.009 0.000 0.720 21 N CB -1.011 37.473 38.487 -0.005 0.000 0.930 21 N HN 0.464 nan 8.380 nan 0.000 0.543 22 K N 0.237 120.671 120.400 0.058 0.000 2.508 22 K HA 0.254 4.574 4.320 0.000 0.000 0.260 22 K C -0.020 176.744 176.600 0.273 0.000 0.949 22 K CA -0.871 55.505 56.287 0.148 0.000 0.834 22 K CB 2.143 34.747 32.500 0.174 0.000 1.365 22 K HN 0.194 nan 8.250 nan 0.000 0.437 23 E N 1.822 122.154 120.200 0.221 0.000 2.349 23 E HA 0.259 4.609 4.350 0.000 0.000 0.262 23 E C -0.363 176.361 176.600 0.207 0.000 1.088 23 E CA -0.573 55.941 56.400 0.190 0.000 0.899 23 E CB 0.746 30.483 29.700 0.063 0.000 1.044 23 E HN 0.338 nan 8.360 nan 0.000 0.420 24 I N 1.911 122.515 120.570 0.056 0.000 2.496 24 I HA -0.025 4.146 4.170 0.000 0.000 0.285 24 I C 1.500 177.619 176.117 0.004 0.000 1.080 24 I CA 0.152 61.328 61.300 -0.206 0.000 1.404 24 I CB 0.685 38.655 38.000 -0.050 0.000 1.403 24 I HN 0.702 nan 8.210 nan 0.000 0.539 25 K N 3.724 124.083 120.400 -0.069 0.000 2.166 25 K HA 0.026 4.346 4.320 0.000 0.000 0.201 25 K C 0.422 177.087 176.600 0.109 0.000 1.052 25 K CA 0.876 57.194 56.287 0.052 0.000 0.969 25 K CB 0.388 32.900 32.500 0.019 0.000 0.761 25 K HN 0.818 nan 8.250 nan 0.000 0.459 26 T N -2.283 112.256 114.554 -0.024 0.000 2.912 26 T HA 0.320 4.670 4.350 0.000 0.000 0.299 26 T C -1.524 173.048 174.700 -0.213 0.000 1.052 26 T CA -0.841 61.184 62.100 -0.126 0.000 0.996 26 T CB 1.319 70.117 68.868 -0.117 0.000 1.070 26 T HN 0.156 nan 8.240 nan 0.000 0.465 27 Y N 1.416 121.379 120.300 -0.562 0.000 2.361 27 Y HA 0.627 5.177 4.550 0.000 0.000 0.337 27 Y C -0.981 174.733 175.900 -0.311 0.000 0.965 27 Y CA -0.354 57.467 58.100 -0.466 0.000 1.091 27 Y CB 2.103 40.134 38.460 -0.715 0.000 1.182 27 Y HN 0.935 nan 8.280 nan 0.000 0.450 28 T N 6.508 120.602 114.554 -0.767 0.000 2.886 28 T HA 0.422 4.772 4.350 0.000 0.000 0.292 28 T C -1.461 172.868 174.700 -0.619 0.000 1.012 28 T CA -0.897 60.895 62.100 -0.512 0.000 0.982 28 T CB 1.405 70.100 68.868 -0.288 0.000 1.018 28 T HN 0.707 nan 8.240 nan 0.000 0.451 29 E N 0.636 120.621 120.200 -0.357 0.000 2.314 29 E HA 0.749 5.099 4.350 0.000 0.000 0.272 29 E C -1.219 175.323 176.600 -0.097 0.000 0.884 29 E CA -1.085 55.188 56.400 -0.211 0.000 0.753 29 E CB 1.888 31.525 29.700 -0.105 0.000 1.213 29 E HN 0.536 nan 8.360 nan 0.000 0.432 30 S N 2.283 117.941 115.700 -0.069 0.000 2.546 30 S HA 0.482 4.952 4.470 0.000 0.000 0.274 30 S C -0.375 174.210 174.600 -0.026 0.000 1.121 30 S CA -1.037 57.137 58.200 -0.043 0.000 0.887 30 S CB 0.865 64.036 63.200 -0.048 0.000 1.094 30 S HN 0.533 nan 8.310 nan 0.000 0.474 31 L N 2.051 123.263 121.223 -0.020 0.000 2.416 31 L HA 0.642 4.982 4.340 0.000 0.000 0.272 31 L C 0.524 177.384 176.870 -0.017 0.000 1.161 31 L CA -0.000 54.830 54.840 -0.017 0.000 0.845 31 L CB 0.694 42.742 42.059 -0.019 0.000 1.119 31 L HN 1.035 nan 8.230 nan 0.000 0.464 32 A N 2.090 124.902 122.820 -0.013 0.000 2.593 32 A HA 0.728 5.048 4.320 0.000 0.000 0.290 32 A C -0.204 177.374 177.584 -0.009 0.000 1.126 32 A CA -0.248 51.786 52.037 -0.006 0.000 0.695 32 A CB 1.093 20.097 19.000 0.006 0.000 1.290 32 A HN 0.697 nan 8.150 nan 0.000 0.414 33 G N -0.978 107.825 108.800 0.004 0.000 2.340 33 G HA2 0.400 4.361 3.960 0.000 0.000 0.245 33 G HA3 0.400 4.361 3.960 0.000 0.000 0.245 33 G C 0.216 175.176 174.900 0.100 0.000 1.294 33 G CA 1.103 46.198 45.100 -0.007 0.000 0.896 33 G HN 1.201 nan 8.290 nan 0.000 0.522 34 Y N -0.810 119.488 120.300 -0.005 0.000 3.299 34 Y HA -0.296 4.254 4.550 0.000 0.000 0.448 34 Y C 1.458 177.360 175.900 0.004 0.000 1.224 34 Y CA 2.361 60.460 58.100 -0.001 0.000 2.431 34 Y CB -1.103 37.355 38.460 -0.004 0.000 0.866 34 Y HN 0.902 nan 8.280 nan 0.000 0.499 35 R N 0.295 120.870 120.500 0.125 0.000 2.629 35 R HA 0.505 4.846 4.340 0.000 0.000 0.266 35 R C -1.063 175.264 176.300 0.045 0.000 1.051 35 R CA -0.964 55.182 56.100 0.076 0.000 0.895 35 R CB 1.484 31.833 30.300 0.081 0.000 1.246 35 R HN 0.144 nan 8.270 nan 0.000 0.459 36 E N 2.375 122.595 120.200 0.034 0.000 2.383 36 E HA 0.150 4.500 4.350 0.000 0.000 0.264 36 E C -0.100 176.507 176.600 0.011 0.000 1.050 36 E CA -0.174 56.236 56.400 0.017 0.000 0.896 36 E CB 0.858 30.570 29.700 0.020 0.000 0.982 36 E HN 0.335 nan 8.360 nan 0.000 0.424 37 M N 1.851 121.446 119.600 -0.010 0.000 2.217 37 M HA 0.164 4.644 4.480 0.000 0.000 0.354 37 M C -0.613 175.652 176.300 -0.058 0.000 1.225 37 M CA -0.101 55.186 55.300 -0.023 0.000 1.137 37 M CB 0.799 33.380 32.600 -0.030 0.000 1.576 37 M HN 0.127 nan 8.290 nan 0.000 0.461 38 V N 5.460 125.339 119.914 -0.058 0.000 2.525 38 V HA 0.553 4.673 4.120 0.000 0.000 0.299 38 V C -0.529 175.499 176.094 -0.111 0.000 1.034 38 V CA -0.538 61.684 62.300 -0.130 0.000 0.863 38 V CB 1.820 33.622 31.823 -0.034 0.000 0.999 38 V HN 0.710 nan 8.190 nan 0.000 0.423 39 I N 6.176 126.620 120.570 -0.211 0.000 2.498 39 I HA 0.619 4.789 4.170 0.000 0.000 0.290 39 I C -0.526 175.495 176.117 -0.160 0.000 1.032 39 I CA -0.692 60.535 61.300 -0.122 0.000 1.073 39 I CB 2.123 40.056 38.000 -0.112 0.000 1.251 39 I HN 0.621 nan 8.210 nan 0.000 0.426 40 I N 2.504 123.056 120.570 -0.031 0.000 2.740 40 I HA 0.851 5.021 4.170 0.000 0.000 0.303 40 I C -0.326 175.747 176.117 -0.073 0.000 1.044 40 I CA -0.398 60.869 61.300 -0.056 0.000 1.064 40 I CB 2.277 40.283 38.000 0.010 0.000 1.249 40 I HN 0.608 nan 8.210 nan 0.000 0.433 41 S N 3.105 118.684 115.700 -0.202 0.000 2.569 41 S HA 0.749 5.220 4.470 0.000 0.000 0.280 41 S C -1.095 173.290 174.600 -0.358 0.000 1.111 41 S CA -0.644 57.452 58.200 -0.172 0.000 0.887 41 S CB 1.591 64.733 63.200 -0.097 0.000 1.095 41 S HN 0.551 nan 8.310 nan 0.000 0.476 42 F N 0.347 120.328 119.950 0.051 0.000 2.509 42 F HA 0.753 5.280 4.527 0.000 0.000 0.334 42 F C 1.615 177.429 175.800 0.023 0.000 1.060 42 F CA -0.751 57.288 58.000 0.064 0.000 0.997 42 F CB 1.171 40.225 39.000 0.090 0.000 1.271 42 F HN 0.822 nan 8.300 nan 0.000 0.488 43 A N 0.775 123.724 122.820 0.214 0.000 2.125 43 A HA -0.177 4.143 4.320 0.000 0.000 0.219 43 A C 1.599 179.232 177.584 0.081 0.000 1.156 43 A CA 1.668 53.771 52.037 0.110 0.000 0.671 43 A CB -1.050 18.006 19.000 0.094 0.000 0.794 43 A HN 0.734 nan 8.150 nan 0.000 0.459 44 N N -0.970 117.789 118.700 0.098 0.000 2.434 44 N HA 0.221 4.961 4.740 0.000 0.000 0.196 44 N C 1.025 176.541 175.510 0.009 0.000 1.183 44 N CA 1.092 54.166 53.050 0.039 0.000 0.849 44 N CB -0.359 38.139 38.487 0.018 0.000 0.992 44 N HN 0.682 nan 8.380 nan 0.000 0.460 45 G N -0.996 107.814 108.800 0.017 0.000 2.253 45 G HA2 -0.259 3.701 3.960 0.000 0.000 0.251 45 G HA3 -0.259 3.701 3.960 0.000 0.000 0.251 45 G C 0.285 175.136 174.900 -0.083 0.000 0.998 45 G CA 0.161 45.242 45.100 -0.031 0.000 0.621 45 G HN 0.852 nan 8.290 nan 0.000 0.524 46 A N 0.633 123.404 122.820 -0.081 0.000 2.524 46 A HA 0.585 4.905 4.320 0.000 0.000 0.250 46 A C 0.556 177.916 177.584 -0.373 0.000 1.078 46 A CA 1.582 53.445 52.037 -0.290 0.000 0.761 46 A CB 0.202 19.058 19.000 -0.240 0.000 1.012 46 A HN 0.886 nan 8.150 nan 0.000 0.500 47 T N 2.686 116.825 114.554 -0.691 0.000 2.848 47 T HA 0.677 5.027 4.350 0.000 0.000 0.285 47 T C -0.988 173.324 174.700 -0.646 0.000 0.995 47 T CA 0.002 61.820 62.100 -0.470 0.000 0.970 47 T CB 0.578 69.309 68.868 -0.229 0.000 0.976 47 T HN 0.394 nan 8.240 nan 0.000 0.441 48 F N 1.453 121.454 119.950 0.085 0.000 2.613 48 F HA 0.576 5.103 4.527 0.000 0.000 0.310 48 F C -0.062 175.779 175.800 0.067 0.000 1.085 48 F CA -1.099 56.963 58.000 0.103 0.000 0.945 48 F CB 2.084 41.184 39.000 0.167 0.000 1.298 48 F HN 0.497 nan 8.300 nan 0.000 0.455 49 Q N 0.177 120.136 119.800 0.266 0.000 2.413 49 Q HA 0.796 5.136 4.340 0.000 0.000 0.276 49 Q C -1.903 174.193 176.000 0.159 0.000 1.099 49 Q CA -1.142 54.753 55.803 0.152 0.000 0.814 49 Q CB 2.535 31.325 28.738 0.085 0.000 1.379 49 Q HN 0.444 nan 8.270 nan 0.000 0.436 50 V N 1.827 121.809 119.914 0.114 0.000 2.339 50 V HA 0.397 4.517 4.120 0.000 0.000 0.261 50 V C -0.349 175.795 176.094 0.084 0.000 1.058 50 V CA -0.019 62.348 62.300 0.113 0.000 0.897 50 V CB 0.081 31.967 31.823 0.105 0.000 1.052 50 V HN 0.836 nan 8.190 nan 0.000 0.480 51 E N 3.508 123.761 120.200 0.089 0.000 2.381 51 E HA 0.426 4.776 4.350 0.000 0.000 0.286 51 E C -1.785 174.808 176.600 -0.011 0.000 0.960 51 E CA -0.568 55.851 56.400 0.032 0.000 0.793 51 E CB 2.776 32.481 29.700 0.008 0.000 1.225 51 E HN 0.357 nan 8.360 nan 0.000 0.420 52 V N 4.434 124.311 119.914 -0.062 0.000 2.546 52 V HA 0.290 4.410 4.120 0.000 0.000 0.284 52 V C -2.128 173.776 176.094 -0.317 0.000 1.050 52 V CA -1.541 60.641 62.300 -0.197 0.000 0.981 52 V CB 1.011 32.784 31.823 -0.083 0.000 0.990 52 V HN 0.625 nan 8.190 nan 0.000 0.474 53 P HA 0.203 nan 4.420 nan 0.000 0.266 53 P C 0.723 177.874 177.300 -0.249 0.000 1.195 53 P CA 0.984 63.801 63.100 -0.471 0.000 0.768 53 P CB 0.484 31.740 31.700 -0.739 0.000 0.838 54 G N 2.045 110.767 108.800 -0.130 0.000 2.198 54 G HA2 -0.301 3.660 3.960 0.000 0.000 0.257 54 G HA3 -0.301 3.660 3.960 0.000 0.000 0.257 54 G C 1.267 176.181 174.900 0.022 0.000 1.042 54 G CA 0.402 45.493 45.100 -0.015 0.000 0.791 54 G HN 0.542 nan 8.290 nan 0.000 0.502 55 S N -1.061 114.625 115.700 -0.023 0.000 2.383 55 S HA -0.117 4.353 4.470 0.000 0.000 0.229 55 S C 2.739 177.333 174.600 -0.011 0.000 1.030 55 S CA 2.536 60.723 58.200 -0.022 0.000 1.002 55 S CB -0.146 63.035 63.200 -0.030 0.000 0.829 55 S HN 1.583 nan 8.310 nan 0.000 0.467 56 Q N 0.172 119.958 119.800 -0.023 0.000 2.224 56 Q HA 0.025 4.366 4.340 0.000 0.000 0.203 56 Q C 0.953 176.863 176.000 -0.150 0.000 0.970 56 Q CA 1.573 57.316 55.803 -0.100 0.000 0.865 56 Q CB -0.839 27.803 28.738 -0.160 0.000 0.922 56 Q HN 0.894 nan 8.270 nan 0.000 0.445 60 S N 2.745 118.275 115.700 -0.284 0.000 2.400 60 S HA -0.168 4.302 4.470 0.000 0.000 0.232 60 S C 1.072 175.454 174.600 -0.363 0.000 1.025 60 S CA 1.658 59.553 58.200 -0.510 0.000 0.993 60 S CB -0.074 62.388 63.200 -1.229 0.000 0.808 60 S HN 0.621 nan 8.310 nan 0.000 0.478 61 Q N 0.132 119.799 119.800 -0.221 0.000 2.360 61 Q HA 0.175 4.515 4.340 0.000 0.000 0.202 61 Q C -0.119 175.874 176.000 -0.012 0.000 0.915 61 Q CA 0.298 56.070 55.803 -0.051 0.000 0.943 61 Q CB 0.215 28.941 28.738 -0.019 0.000 1.064 61 Q HN 0.369 nan 8.270 nan 0.000 0.511 62 K N 1.530 121.912 120.400 -0.031 0.000 2.248 62 K HA 0.302 4.622 4.320 0.000 0.000 0.281 62 K C -0.197 176.410 176.600 0.012 0.000 1.054 62 K CA -0.064 56.221 56.287 -0.003 0.000 0.903 62 K CB 0.915 33.411 32.500 -0.006 0.000 1.077 62 K HN -0.086 nan 8.250 nan 0.000 0.474 63 R N 3.949 124.467 120.500 0.030 0.000 2.629 63 R HA 0.146 4.486 4.340 0.000 0.000 0.277 63 R C -2.050 174.278 176.300 0.047 0.000 1.637 63 R CA -1.519 54.606 56.100 0.042 0.000 1.663 63 R CB 0.816 31.147 30.300 0.053 0.000 1.228 63 R HN 0.423 nan 8.270 nan 0.000 0.632 64 P HA -0.132 nan 4.420 nan 0.000 0.218 64 P C 0.506 177.847 177.300 0.070 0.000 1.148 64 P CA 1.151 64.288 63.100 0.060 0.000 0.822 64 P CB 0.356 32.097 31.700 0.068 0.000 0.784 65 L N -0.528 120.739 121.223 0.072 0.000 2.872 65 L HA 0.166 4.506 4.340 0.000 0.000 0.245 65 L C 1.948 178.863 176.870 0.074 0.000 1.211 65 L CA -0.109 54.779 54.840 0.079 0.000 1.013 65 L CB -0.537 41.578 42.059 0.093 0.000 1.326 65 L HN 0.053 nan 8.230 nan 0.000 0.525 66 E N 0.624 120.863 120.200 0.065 0.000 2.110 66 E HA -0.283 4.067 4.350 0.000 0.000 0.193 66 E C 2.126 178.764 176.600 0.062 0.000 0.988 66 E CA 0.970 57.408 56.400 0.063 0.000 0.804 66 E CB -0.102 29.632 29.700 0.055 0.000 0.745 66 E HN 0.411 nan 8.360 nan 0.000 0.458 67 R N 0.523 121.057 120.500 0.058 0.000 2.083 67 R HA -0.158 4.182 4.340 0.000 0.000 0.237 67 R C 2.463 178.801 176.300 0.063 0.000 1.137 67 R CA 1.990 58.122 56.100 0.054 0.000 0.951 67 R CB -0.299 30.030 30.300 0.049 0.000 0.851 67 R HN 0.351 nan 8.270 nan 0.000 0.434 68 M N 0.541 120.185 119.600 0.073 0.000 2.159 68 M HA -0.196 4.284 4.480 0.000 0.000 0.263 68 M C 1.753 178.117 176.300 0.106 0.000 1.063 68 M CA 1.800 57.151 55.300 0.085 0.000 1.110 68 M CB 0.025 32.678 32.600 0.087 0.000 1.374 68 M HN 0.105 nan 8.290 nan 0.000 0.411 69 K N 0.083 120.549 120.400 0.109 0.000 2.057 69 K HA -0.176 4.144 4.320 0.000 0.000 0.207 69 K C 1.500 178.184 176.600 0.141 0.000 1.049 69 K CA 1.719 58.090 56.287 0.141 0.000 0.931 69 K CB -0.266 32.308 32.500 0.124 0.000 0.714 69 K HN 0.389 nan 8.250 nan 0.000 0.440 70 D N 0.118 120.573 120.400 0.090 0.000 2.117 70 D HA -0.113 4.527 4.640 0.000 0.000 0.197 70 D C 1.897 178.228 176.300 0.052 0.000 0.987 70 D CA 1.326 55.359 54.000 0.054 0.000 0.829 70 D CB -0.433 40.386 40.800 0.030 0.000 0.961 70 D HN 0.142 nan 8.370 nan 0.000 0.460 71 T N 1.128 115.722 114.554 0.067 0.000 2.708 71 T HA -0.075 4.275 4.350 0.000 0.000 0.266 71 T C 2.231 176.989 174.700 0.097 0.000 1.037 71 T CA 0.628 62.770 62.100 0.069 0.000 1.146 71 T CB -0.281 68.628 68.868 0.067 0.000 0.865 71 T HN 0.115 nan 8.240 nan 0.000 0.435 72 L N 0.326 121.631 121.223 0.137 0.000 2.093 72 L HA -0.010 4.330 4.340 0.000 0.000 0.208 72 L C 2.873 179.858 176.870 0.191 0.000 1.085 72 L CA 1.129 56.081 54.840 0.188 0.000 0.755 72 L CB -0.462 41.735 42.059 0.230 0.000 0.904 72 L HN 0.158 nan 8.230 nan 0.000 0.435 73 R N 0.450 121.029 120.500 0.132 0.000 2.083 73 R HA -0.211 4.129 4.340 0.000 0.000 0.237 73 R C 2.322 178.667 176.300 0.076 0.000 1.137 73 R CA 1.676 57.709 56.100 -0.110 0.000 0.951 73 R CB -0.273 29.924 30.300 -0.173 0.000 0.851 73 R HN 0.339 nan 8.270 nan 0.000 0.434 74 A N 0.560 123.405 122.820 0.042 0.000 1.933 74 A HA -0.095 4.225 4.320 0.000 0.000 0.218 74 A C 2.341 179.986 177.584 0.101 0.000 1.175 74 A CA 1.660 53.721 52.037 0.040 0.000 0.628 74 A CB -0.723 18.274 19.000 -0.005 0.000 0.814 74 A HN 0.565 nan 8.150 nan 0.000 0.444 75 A N -1.322 121.560 122.820 0.104 0.000 1.902 75 A HA -0.111 4.209 4.320 0.000 0.000 0.217 75 A C 2.132 179.762 177.584 0.076 0.000 1.181 75 A CA 1.686 53.779 52.037 0.093 0.000 0.623 75 A CB -0.873 18.198 19.000 0.118 0.000 0.818 75 A HN 0.741 nan 8.150 nan 0.000 0.443 76 Y N -0.581 119.744 120.300 0.041 0.000 2.097 76 Y HA -0.259 4.291 4.550 0.000 0.000 0.282 76 Y C 1.996 177.879 175.900 -0.028 0.000 1.152 76 Y CA 2.091 60.180 58.100 -0.018 0.000 1.136 76 Y CB -0.644 37.766 38.460 -0.083 0.000 0.975 76 Y HN 0.280 nan 8.280 nan 0.000 0.498 77 F N 0.008 119.846 119.950 -0.185 0.000 2.216 77 F HA -0.210 4.317 4.527 0.000 0.000 0.300 77 F C 2.518 178.190 175.800 -0.213 0.000 1.085 77 F CA 1.956 59.836 58.000 -0.200 0.000 1.326 77 F CB -0.477 38.481 39.000 -0.070 0.000 1.027 77 F HN 0.235 nan 8.300 nan 0.000 0.497 78 T N -3.928 110.636 114.554 0.017 0.000 3.044 78 T HA 0.325 4.675 4.350 0.000 0.000 0.250 78 T C 1.701 176.364 174.700 -0.061 0.000 1.081 78 T CA 0.466 62.561 62.100 -0.009 0.000 1.040 78 T CB 0.149 69.029 68.868 0.019 0.000 0.962 78 T HN 0.394 nan 8.240 nan 0.000 0.506 79 G N 1.335 110.063 108.800 -0.122 0.000 2.168 79 G HA2 -0.217 3.743 3.960 0.000 0.000 0.257 79 G HA3 -0.217 3.743 3.960 0.000 0.000 0.257 79 G C -0.049 174.836 174.900 -0.025 0.000 0.997 79 G CA 0.028 45.069 45.100 -0.099 0.000 0.708 79 G HN 0.564 nan 8.290 nan 0.000 0.520 80 I N 0.903 121.473 120.570 0.000 0.000 2.648 80 I HA 0.200 4.370 4.170 0.000 0.000 0.284 80 I C 1.127 177.278 176.117 0.058 0.000 1.153 80 I CA -0.260 61.057 61.300 0.028 0.000 1.426 80 I CB 0.648 38.668 38.000 0.034 0.000 1.381 80 I HN 0.114 nan 8.210 nan 0.000 0.571 81 K N 4.884 125.319 120.400 0.059 0.000 2.322 81 K HA 0.307 4.627 4.320 0.000 0.000 0.283 81 K C -0.879 175.781 176.600 0.100 0.000 1.042 81 K CA -0.514 55.824 56.287 0.084 0.000 0.958 81 K CB 0.834 33.369 32.500 0.058 0.000 0.984 81 K HN 0.292 nan 8.250 nan 0.000 0.473 82 V N 2.764 122.771 119.914 0.154 0.000 2.432 82 V HA -0.017 4.103 4.120 0.000 0.000 0.271 82 V C 1.245 177.362 176.094 0.039 0.000 1.046 82 V CA 0.118 62.494 62.300 0.127 0.000 0.945 82 V CB 1.245 33.214 31.823 0.243 0.000 0.992 82 V HN 0.899 nan 8.190 nan 0.000 0.471 83 S N 4.448 120.156 115.700 0.014 0.000 2.336 83 S HA 0.155 4.625 4.470 0.000 0.000 0.216 83 S C 0.706 175.279 174.600 -0.045 0.000 1.032 83 S CA 0.892 59.084 58.200 -0.013 0.000 0.973 83 S CB 0.148 63.345 63.200 -0.005 0.000 0.888 83 S HN 0.755 nan 8.310 nan 0.000 0.455 84 K N 0.107 120.479 120.400 -0.047 0.000 2.477 84 K HA 0.591 4.912 4.320 0.000 0.000 0.255 84 K C -1.660 174.886 176.600 -0.091 0.000 0.952 84 K CA -0.499 55.747 56.287 -0.068 0.000 0.826 84 K CB 2.108 34.577 32.500 -0.052 0.000 1.331 84 K HN 0.168 nan 8.250 nan 0.000 0.437 85 L N 1.218 122.361 121.223 -0.134 0.000 2.386 85 L HA 0.485 4.825 4.340 0.000 0.000 0.271 85 L C -0.805 175.962 176.870 -0.171 0.000 0.993 85 L CA -1.103 53.626 54.840 -0.184 0.000 0.819 85 L CB 2.044 43.881 42.059 -0.369 0.000 1.294 85 L HN 0.704 nan 8.230 nan 0.000 0.414 86 c N 4.821 123.316 118.600 -0.175 0.000 2.285 86 c HA 0.757 5.327 4.570 0.000 0.000 0.335 86 c C 0.084 174.002 174.090 -0.287 0.000 1.267 86 c CA -0.419 55.782 56.329 -0.213 0.000 1.762 86 c CB -0.039 42.364 42.510 -0.178 0.000 2.365 86 c HN 0.593 nan 8.230 nan 0.000 0.527 87 V N 4.695 124.462 119.914 -0.244 0.000 2.914 87 V HA 0.683 4.804 4.120 0.000 0.000 0.314 87 V C -0.667 175.360 176.094 -0.112 0.000 1.084 87 V CA -0.925 61.303 62.300 -0.121 0.000 0.963 87 V CB 1.612 33.514 31.823 0.131 0.000 1.025 87 V HN 0.924 nan 8.190 nan 0.000 0.432 88 W N 2.222 123.521 121.300 -0.002 0.000 2.272 88 W HA 0.415 5.075 4.660 0.000 0.000 0.318 88 W C 0.300 176.847 176.519 0.046 0.000 1.255 88 W CA 0.015 57.360 57.345 0.000 0.000 1.200 88 W CB 0.901 30.354 29.460 -0.011 0.000 1.170 88 W HN 0.794 nan 8.180 nan 0.000 0.549 89 N N 2.674 121.518 118.700 0.240 0.000 2.445 89 N HA 0.060 4.800 4.740 0.000 0.000 0.264 89 N C 0.388 175.988 175.510 0.150 0.000 1.227 89 N CA -0.113 53.036 53.050 0.165 0.000 0.963 89 N CB 0.323 38.861 38.487 0.086 0.000 1.188 89 N HN 0.344 nan 8.380 nan 0.000 0.491 90 N N -1.038 117.730 118.700 0.114 0.000 2.984 90 N HA -0.185 4.556 4.740 0.000 0.000 0.227 90 N C -0.934 174.618 175.510 0.069 0.000 0.903 90 N CA 0.992 54.091 53.050 0.081 0.000 0.995 90 N CB -0.966 37.562 38.487 0.068 0.000 1.065 90 N HN 0.647 nan 8.380 nan 0.000 0.585 91 K N 0.958 121.408 120.400 0.084 0.000 2.501 91 K HA 0.469 4.789 4.320 0.000 0.000 0.252 91 K C -0.850 175.794 176.600 0.073 0.000 0.934 91 K CA -0.275 56.048 56.287 0.060 0.000 0.797 91 K CB 1.584 34.109 32.500 0.041 0.000 1.270 91 K HN 0.078 nan 8.250 nan 0.000 0.431 92 T N 0.775 115.355 114.554 0.045 0.000 2.885 92 T HA 0.564 4.914 4.350 0.000 0.000 0.285 92 T C -2.330 172.379 174.700 0.015 0.000 1.019 92 T CA -1.701 60.418 62.100 0.032 0.000 1.010 92 T CB 1.263 70.133 68.868 0.004 0.000 1.022 92 T HN 0.462 nan 8.240 nan 0.000 0.466 93 P HA 0.238 nan 4.420 nan 0.000 0.271 93 P C -0.702 176.656 177.300 0.097 0.000 1.216 93 P CA -0.492 62.611 63.100 0.005 0.000 0.776 93 P CB 0.237 31.927 31.700 -0.017 0.000 0.881 94 N N 0.362 119.164 118.700 0.169 0.000 2.492 94 N HA 0.102 4.842 4.740 0.000 0.000 0.262 94 N C -0.075 175.648 175.510 0.356 0.000 1.202 94 N CA 0.165 53.396 53.050 0.301 0.000 0.926 94 N CB 0.004 38.749 38.487 0.430 0.000 1.078 94 N HN 0.277 nan 8.380 nan 0.000 0.454 95 S N 1.424 117.315 115.700 0.320 0.000 2.549 95 S HA 0.226 4.696 4.470 0.000 0.000 0.279 95 S C 0.491 175.340 174.600 0.415 0.000 1.321 95 S CA -0.463 57.944 58.200 0.346 0.000 1.054 95 S CB 0.118 63.498 63.200 0.299 0.000 0.899 95 S HN 0.333 nan 8.310 nan 0.000 0.497 96 I N 2.544 123.283 120.570 0.282 0.000 2.342 96 I HA 0.256 4.426 4.170 0.000 0.000 0.291 96 I C 1.046 177.211 176.117 0.080 0.000 1.010 96 I CA -0.359 61.005 61.300 0.108 0.000 1.308 96 I CB 1.263 39.303 38.000 0.066 0.000 1.400 96 I HN 0.804 nan 8.210 nan 0.000 0.488 97 A N 5.291 127.934 122.820 -0.294 0.000 2.014 97 A HA 0.683 5.003 4.320 0.000 0.000 0.210 97 A C 0.871 178.305 177.584 -0.250 0.000 1.188 97 A CA 0.720 52.410 52.037 -0.578 0.000 0.731 97 A CB 0.232 18.245 19.000 -1.644 0.000 0.858 97 A HN 0.755 nan 8.150 nan 0.000 0.464 98 A N -0.529 122.188 122.820 -0.171 0.000 2.604 98 A HA 0.634 4.954 4.320 0.000 0.000 0.295 98 A C -0.942 176.609 177.584 -0.055 0.000 1.067 98 A CA -0.267 51.736 52.037 -0.055 0.000 0.683 98 A CB 0.637 19.638 19.000 0.002 0.000 1.281 98 A HN 0.922 nan 8.150 nan 0.000 0.407 99 I N -1.587 118.973 120.570 -0.016 0.000 2.647 99 I HA 0.822 4.992 4.170 0.000 0.000 0.295 99 I C -0.642 175.475 176.117 0.000 0.000 1.078 99 I CA -0.522 60.771 61.300 -0.011 0.000 1.048 99 I CB 2.218 40.232 38.000 0.023 0.000 1.239 99 I HN 0.775 nan 8.210 nan 0.000 0.421 100 E N 6.329 126.526 120.200 -0.005 0.000 2.210 100 E HA 0.582 4.933 4.350 0.000 0.000 0.266 100 E C -1.860 174.749 176.600 0.014 0.000 0.883 100 E CA -0.807 55.594 56.400 0.002 0.000 0.761 100 E CB 2.150 31.844 29.700 -0.010 0.000 1.156 100 E HN 0.727 nan 8.360 nan 0.000 0.412 101 L N 3.134 124.370 121.223 0.022 0.000 2.307 101 L HA 0.613 4.953 4.340 0.000 0.000 0.284 101 L C -0.112 176.770 176.870 0.020 0.000 1.023 101 L CA -0.618 54.240 54.840 0.030 0.000 0.810 101 L CB 1.744 43.825 42.059 0.037 0.000 1.231 101 L HN 0.474 nan 8.230 nan 0.000 0.423 102 S N 2.316 118.028 115.700 0.020 0.000 2.611 102 S HA 0.541 5.011 4.470 0.000 0.000 0.270 102 S C -1.704 172.905 174.600 0.016 0.000 1.131 102 S CA -0.749 57.460 58.200 0.014 0.000 0.826 102 S CB 1.975 65.179 63.200 0.007 0.000 1.095 102 S HN 0.966 nan 8.310 nan 0.000 0.461 103 N N 0.000 118.708 118.700 0.013 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.058 53.050 0.013 0.000 0.885 103 N CB 0.000 38.498 38.487 0.018 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667