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 2jgs_1_D DATA FIRST_RESID 4 DATA SEQUENCE ESPLHGTQNT INKRTQPTFG FTVNWKFSES TTVFTGQcFI DRNGKEVLKT DATA SEQUENCE MWLLRSSVND IGDDWKATRV GIMIFTRLXX XXXXXXXXXX XXcSLTGKWT DATA SEQUENCE NDLGSNMTIG AVNSRGEFTG TYITAVT 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.731 176.600 0.218 0.000 1.382 4 E CA 0.000 56.507 56.400 0.178 0.000 0.976 4 E CB 0.000 29.759 29.700 0.098 0.000 0.812 5 S N 2.503 118.348 115.700 0.241 0.000 2.537 5 S HA 0.624 5.093 4.470 -0.002 0.000 0.301 5 S C -2.508 172.107 174.600 0.025 0.000 1.092 5 S CA -1.373 56.907 58.200 0.133 0.000 1.048 5 S CB 1.403 64.670 63.200 0.112 0.000 1.053 5 S HN 0.296 nan 8.310 nan 0.000 0.501 6 P HA 0.324 nan 4.420 nan 0.000 0.271 6 P C -1.104 176.163 177.300 -0.055 0.000 1.218 6 P CA -0.508 62.577 63.100 -0.025 0.000 0.780 6 P CB 0.256 31.940 31.700 -0.026 0.000 0.901 7 L N 0.481 121.690 121.223 -0.024 0.000 2.354 7 L HA 0.894 5.233 4.340 -0.002 0.000 0.264 7 L C -0.784 176.140 176.870 0.089 0.000 1.008 7 L CA -0.820 54.023 54.840 0.005 0.000 0.819 7 L CB 2.130 44.136 42.059 -0.089 0.000 1.339 7 L HN 0.337 nan 8.230 nan 0.000 0.420 8 H N 0.263 119.321 119.070 -0.020 0.000 2.966 8 H HA 0.861 5.416 4.556 -0.002 0.000 0.347 8 H C -0.662 174.562 175.328 -0.173 0.000 1.048 8 H CA -0.002 55.979 56.048 -0.111 0.000 1.295 8 H CB 1.754 31.464 29.762 -0.086 0.000 1.744 8 H HN 1.131 nan 8.280 nan 0.000 0.513 9 G N 1.620 109.873 108.800 -0.912 0.000 2.650 9 G HA2 0.543 4.502 3.960 -0.002 0.000 0.310 9 G HA3 0.543 4.502 3.960 -0.002 0.000 0.310 9 G C -1.211 172.971 174.900 -1.196 0.000 1.270 9 G CA -0.254 44.298 45.100 -0.914 0.000 0.810 9 G HN 0.901 nan 8.290 nan 0.000 0.493 10 T N -2.230 111.952 114.554 -0.619 0.000 2.864 10 T HA 0.690 5.039 4.350 -0.002 0.000 0.299 10 T C -0.844 173.983 174.700 0.211 0.000 1.166 10 T CA -0.634 61.319 62.100 -0.244 0.000 1.007 10 T CB 1.977 70.766 68.868 -0.131 0.000 1.219 10 T HN 1.051 nan 8.240 nan 0.000 0.506 11 Q N 1.317 121.284 119.800 0.279 0.000 2.365 11 Q HA 0.466 4.805 4.340 -0.002 0.000 0.269 11 Q C -0.747 175.344 176.000 0.151 0.000 1.061 11 Q CA -1.011 54.968 55.803 0.294 0.000 0.816 11 Q CB 1.631 30.543 28.738 0.290 0.000 1.325 11 Q HN 0.658 nan 8.270 nan 0.000 0.446 12 N N 0.950 119.722 118.700 0.119 0.000 2.441 12 N HA -0.008 4.731 4.740 -0.002 0.000 0.251 12 N C -0.138 175.406 175.510 0.057 0.000 1.242 12 N CA 1.157 54.246 53.050 0.066 0.000 0.898 12 N CB 0.920 39.434 38.487 0.046 0.000 1.100 12 N HN 0.848 nan 8.380 nan 0.000 0.443 13 T N 0.076 114.654 114.554 0.040 0.000 3.145 13 T HA 0.211 4.560 4.350 -0.002 0.000 0.281 13 T C 1.806 176.520 174.700 0.024 0.000 1.003 13 T CA -0.467 61.654 62.100 0.033 0.000 0.901 13 T CB 0.176 69.063 68.868 0.031 0.000 1.112 13 T HN 0.311 nan 8.240 nan 0.000 0.535 14 I N 2.465 123.047 120.570 0.021 0.000 2.113 14 I HA 0.039 4.208 4.170 -0.002 0.000 0.238 14 I C 1.086 177.212 176.117 0.015 0.000 1.070 14 I CA 0.978 62.288 61.300 0.015 0.000 1.332 14 I CB -0.917 37.091 38.000 0.013 0.000 1.044 14 I HN 0.377 nan 8.210 nan 0.000 0.402 15 N N 0.730 119.440 118.700 0.015 0.000 2.525 15 N HA 0.272 5.011 4.740 -0.002 0.000 0.288 15 N C 0.323 175.843 175.510 0.016 0.000 1.242 15 N CA -0.453 52.606 53.050 0.015 0.000 0.905 15 N CB 1.689 40.184 38.487 0.014 0.000 1.258 15 N HN 0.091 nan 8.380 nan 0.000 0.551 16 K N 0.495 120.905 120.400 0.015 0.000 2.469 16 K HA 0.121 4.440 4.320 -0.002 0.000 0.204 16 K C 0.999 177.607 176.600 0.015 0.000 1.047 16 K CA 0.014 56.311 56.287 0.016 0.000 1.072 16 K CB 0.917 33.426 32.500 0.015 0.000 0.863 16 K HN 0.484 nan 8.250 nan 0.000 0.530 17 R N 0.182 120.691 120.500 0.015 0.000 2.297 17 R HA 0.082 4.421 4.340 -0.002 0.000 0.197 17 R C 0.143 176.454 176.300 0.019 0.000 0.943 17 R CA 0.534 56.645 56.100 0.017 0.000 1.038 17 R CB 0.056 30.367 30.300 0.017 0.000 0.957 17 R HN -0.183 nan 8.270 nan 0.000 0.484 18 T N -0.458 114.104 114.554 0.013 0.000 2.838 18 T HA 0.276 4.625 4.350 -0.002 0.000 0.292 18 T C -1.102 173.592 174.700 -0.010 0.000 1.113 18 T CA -1.010 61.093 62.100 0.006 0.000 1.008 18 T CB 1.779 70.649 68.868 0.004 0.000 1.259 18 T HN -0.138 nan 8.240 nan 0.000 0.520 19 Q N 2.412 122.186 119.800 -0.044 0.000 2.304 19 Q HA 0.303 4.642 4.340 -0.002 0.000 0.260 19 Q C -2.233 173.731 176.000 -0.060 0.000 0.965 19 Q CA -2.047 53.717 55.803 -0.065 0.000 0.898 19 Q CB 0.398 29.056 28.738 -0.134 0.000 1.196 19 Q HN 0.370 nan 8.270 nan 0.000 0.402 20 P HA -0.000 nan 4.420 nan 0.000 0.271 20 P C -0.147 177.192 177.300 0.064 0.000 1.218 20 P CA -0.117 63.005 63.100 0.037 0.000 0.780 20 P CB 0.434 32.179 31.700 0.076 0.000 0.901 21 T N -0.071 114.502 114.554 0.031 0.000 2.828 21 T HA 0.581 4.930 4.350 -0.002 0.000 0.290 21 T C 0.004 174.785 174.700 0.135 0.000 1.019 21 T CA -0.250 61.839 62.100 -0.019 0.000 1.031 21 T CB 0.037 68.858 68.868 -0.078 0.000 1.001 21 T HN 0.444 nan 8.240 nan 0.000 0.531 22 F N -2.290 117.693 119.950 0.055 0.000 2.686 22 F HA 0.851 5.377 4.527 -0.001 0.000 0.311 22 F C -0.422 175.457 175.800 0.131 0.000 1.128 22 F CA -1.215 56.868 58.000 0.140 0.000 0.946 22 F CB 1.258 40.386 39.000 0.213 0.000 1.336 22 F HN 0.960 nan 8.300 nan 0.000 0.457 23 G N 0.633 109.663 108.800 0.382 0.000 2.696 23 G HA2 0.718 4.677 3.960 -0.002 0.000 0.295 23 G HA3 0.718 4.677 3.960 -0.002 0.000 0.295 23 G C -2.205 172.899 174.900 0.340 0.000 1.398 23 G CA -0.877 44.337 45.100 0.190 0.000 0.920 23 G HN 1.191 nan 8.290 nan 0.000 0.492 24 F N -1.276 118.827 119.950 0.255 0.000 2.662 24 F HA 0.855 5.382 4.527 -0.001 0.000 0.312 24 F C -0.591 175.292 175.800 0.138 0.000 1.113 24 F CA -1.297 56.782 58.000 0.131 0.000 0.951 24 F CB 1.514 40.649 39.000 0.226 0.000 1.344 24 F HN 0.437 nan 8.300 nan 0.000 0.462 25 T N 1.923 116.658 114.554 0.302 0.000 2.829 25 T HA 0.627 4.976 4.350 -0.002 0.000 0.280 25 T C -0.962 173.831 174.700 0.156 0.000 0.999 25 T CA -0.633 61.563 62.100 0.160 0.000 0.983 25 T CB 1.761 70.663 68.868 0.057 0.000 0.968 25 T HN 0.580 nan 8.240 nan 0.000 0.446 26 V N 3.907 123.801 119.914 -0.033 0.000 2.370 26 V HA 0.401 4.520 4.120 -0.002 0.000 0.279 26 V C 0.210 175.922 176.094 -0.637 0.000 1.029 26 V CA -0.926 61.125 62.300 -0.414 0.000 0.870 26 V CB 1.312 32.589 31.823 -0.910 0.000 0.984 26 V HN 0.772 nan 8.190 nan 0.000 0.451 27 N N 5.026 123.462 118.700 -0.440 0.000 2.801 27 N HA 0.208 4.947 4.740 -0.002 0.000 0.235 27 N C -0.522 174.840 175.510 -0.247 0.000 1.069 27 N CA -0.628 52.255 53.050 -0.279 0.000 0.946 27 N CB 0.229 38.648 38.487 -0.113 0.000 1.212 27 N HN 0.599 nan 8.380 nan 0.000 0.509 28 W N 2.822 124.069 121.300 -0.088 0.000 2.343 28 W HA 0.045 4.704 4.660 -0.002 0.000 0.337 28 W C 1.411 177.821 176.519 -0.182 0.000 1.320 28 W CA -0.560 56.657 57.345 -0.213 0.000 1.290 28 W CB 0.677 29.848 29.460 -0.481 0.000 1.206 28 W HN 0.177 nan 8.180 nan 0.000 0.565 29 K N 3.151 123.658 120.400 0.178 0.000 2.358 29 K HA 0.088 4.407 4.320 -0.002 0.000 0.200 29 K C 0.646 177.371 176.600 0.208 0.000 1.030 29 K CA 0.089 56.473 56.287 0.161 0.000 1.097 29 K CB -0.026 32.581 32.500 0.178 0.000 0.862 29 K HN 0.623 nan 8.250 nan 0.000 0.534 30 F N -1.093 118.961 119.950 0.174 0.000 2.746 30 F HA 0.329 4.855 4.527 -0.001 0.000 0.320 30 F C 0.386 176.223 175.800 0.061 0.000 1.097 30 F CA -0.797 57.261 58.000 0.098 0.000 1.195 30 F CB 0.184 39.232 39.000 0.081 0.000 1.056 30 F HN -0.159 nan 8.300 nan 0.000 0.562 31 S N -0.687 114.836 115.700 -0.295 0.000 2.656 31 S HA 0.386 4.855 4.470 -0.002 0.000 0.273 31 S C -0.175 174.352 174.600 -0.120 0.000 1.168 31 S CA -0.750 57.324 58.200 -0.211 0.000 0.817 31 S CB 1.499 64.472 63.200 -0.379 0.000 1.146 31 S HN 0.198 nan 8.310 nan 0.000 0.475 32 E N 0.665 120.820 120.200 -0.076 0.000 2.476 32 E HA 0.237 4.586 4.350 -0.002 0.000 0.191 32 E C -0.146 176.448 176.600 -0.011 0.000 1.064 32 E CA -0.061 56.320 56.400 -0.031 0.000 0.866 32 E CB 0.343 30.030 29.700 -0.022 0.000 0.952 32 E HN 0.479 nan 8.360 nan 0.000 0.492 33 S N 0.697 116.385 115.700 -0.020 0.000 2.652 33 S HA 0.334 4.803 4.470 -0.002 0.000 0.270 33 S C 0.251 175.013 174.600 0.270 0.000 1.243 33 S CA -0.681 57.551 58.200 0.053 0.000 0.999 33 S CB 1.379 64.531 63.200 -0.081 0.000 0.973 33 S HN 0.210 nan 8.310 nan 0.000 0.544 34 T N -0.809 113.884 114.554 0.232 0.000 2.893 34 T HA 0.713 5.062 4.350 -0.002 0.000 0.291 34 T C -0.808 174.032 174.700 0.234 0.000 1.028 34 T CA -0.755 61.466 62.100 0.202 0.000 0.995 34 T CB 1.528 70.433 68.868 0.061 0.000 1.051 34 T HN 0.384 nan 8.240 nan 0.000 0.470 35 T N 1.891 116.562 114.554 0.195 0.000 2.861 35 T HA 0.663 5.012 4.350 -0.002 0.000 0.287 35 T C -0.078 174.619 174.700 -0.005 0.000 1.003 35 T CA -0.750 61.424 62.100 0.122 0.000 0.977 35 T CB 1.444 70.458 68.868 0.243 0.000 0.996 35 T HN 0.983 nan 8.240 nan 0.000 0.448 36 V N 0.624 120.488 119.914 -0.083 0.000 2.581 36 V HA 0.866 4.985 4.120 -0.002 0.000 0.303 36 V C -1.175 174.772 176.094 -0.244 0.000 1.041 36 V CA -1.006 61.242 62.300 -0.086 0.000 0.907 36 V CB 1.132 32.923 31.823 -0.052 0.000 0.994 36 V HN 0.773 nan 8.190 nan 0.000 0.442 37 F N 1.301 121.036 119.950 -0.358 0.000 2.532 37 F HA 0.791 5.317 4.527 -0.001 0.000 0.321 37 F C 0.372 175.946 175.800 -0.376 0.000 1.089 37 F CA -0.406 57.361 58.000 -0.389 0.000 0.926 37 F CB 2.573 41.076 39.000 -0.828 0.000 1.168 37 F HN 0.744 nan 8.300 nan 0.000 0.459 38 T N 1.139 115.644 114.554 -0.081 0.000 2.933 38 T HA 0.807 5.156 4.350 -0.002 0.000 0.305 38 T C -0.527 173.954 174.700 -0.364 0.000 1.092 38 T CA -0.241 61.713 62.100 -0.244 0.000 1.008 38 T CB 1.541 70.304 68.868 -0.174 0.000 1.102 38 T HN 1.025 nan 8.240 nan 0.000 0.469 39 G N 1.827 110.138 108.800 -0.815 0.000 2.428 39 G HA2 0.557 4.516 3.960 -0.002 0.000 0.305 39 G HA3 0.557 4.516 3.960 -0.002 0.000 0.305 39 G C -1.988 172.447 174.900 -0.774 0.000 1.260 39 G CA -0.481 44.227 45.100 -0.654 0.000 0.853 39 G HN 0.797 nan 8.290 nan 0.000 0.480 40 Q N -1.359 118.279 119.800 -0.270 0.000 2.377 40 Q HA 0.516 4.855 4.340 -0.002 0.000 0.279 40 Q C -1.385 174.577 176.000 -0.062 0.000 1.049 40 Q CA -0.735 54.970 55.803 -0.163 0.000 0.825 40 Q CB 2.633 31.191 28.738 -0.300 0.000 1.401 40 Q HN 0.882 nan 8.270 nan 0.000 0.404 41 c N 3.527 122.075 118.600 -0.086 0.000 2.388 41 c HA 0.740 5.309 4.570 -0.002 0.000 0.362 41 c C -1.084 172.770 174.090 -0.393 0.000 1.266 41 c CA -0.186 56.080 56.329 -0.104 0.000 2.028 41 c CB -0.684 41.796 42.510 -0.051 0.000 2.440 41 c HN 0.673 nan 8.230 nan 0.000 0.547 42 F N 5.317 125.336 119.950 0.115 0.000 2.563 42 F HA 0.570 5.096 4.527 -0.002 0.000 0.316 42 F C 0.265 176.127 175.800 0.103 0.000 1.076 42 F CA -0.987 57.071 58.000 0.097 0.000 0.921 42 F CB 1.172 40.223 39.000 0.085 0.000 1.209 42 F HN 0.278 nan 8.300 nan 0.000 0.462 43 I N 2.421 123.157 120.570 0.277 0.000 2.308 43 I HA 0.112 4.281 4.170 -0.002 0.000 0.293 43 I C 0.286 176.519 176.117 0.194 0.000 1.078 43 I CA -0.201 61.218 61.300 0.199 0.000 1.292 43 I CB 0.061 38.142 38.000 0.136 0.000 1.423 43 I HN 0.532 nan 8.210 nan 0.000 0.493 44 D N 5.734 126.234 120.400 0.167 0.000 2.352 44 D HA 0.056 4.695 4.640 -0.002 0.000 0.238 44 D C 1.465 177.810 176.300 0.075 0.000 1.286 44 D CA -0.128 53.935 54.000 0.106 0.000 0.923 44 D CB 1.056 41.914 40.800 0.096 0.000 1.146 44 D HN 0.367 nan 8.370 nan 0.000 0.471 45 R N 0.771 121.298 120.500 0.046 0.000 2.189 45 R HA -0.114 4.225 4.340 -0.002 0.000 0.223 45 R C 1.076 177.399 176.300 0.038 0.000 1.092 45 R CA 0.802 56.924 56.100 0.036 0.000 0.989 45 R CB -0.647 29.665 30.300 0.020 0.000 0.876 45 R HN 0.428 nan 8.270 nan 0.000 0.457 46 N N 0.172 118.897 118.700 0.042 0.000 2.398 46 N HA 0.022 4.761 4.740 -0.002 0.000 0.188 46 N C 1.071 176.607 175.510 0.044 0.000 1.122 46 N CA 0.804 53.878 53.050 0.039 0.000 0.866 46 N CB 0.462 38.971 38.487 0.037 0.000 0.970 46 N HN 0.329 nan 8.380 nan 0.000 0.462 47 G N -0.493 108.340 108.800 0.055 0.000 2.175 47 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.244 47 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.244 47 G C -0.143 174.798 174.900 0.069 0.000 0.982 47 G CA 0.099 45.234 45.100 0.057 0.000 0.641 47 G HN 0.459 nan 8.290 nan 0.000 0.527 48 K N 1.053 121.502 120.400 0.081 0.000 2.218 48 K HA 0.400 4.719 4.320 -0.002 0.000 0.276 48 K C 0.288 176.977 176.600 0.148 0.000 1.022 48 K CA -0.312 56.034 56.287 0.098 0.000 0.946 48 K CB 0.697 33.256 32.500 0.098 0.000 1.000 48 K HN 0.418 nan 8.250 nan 0.000 0.468 49 E N 1.302 121.609 120.200 0.178 0.000 2.338 49 E HA 0.178 4.527 4.350 -0.002 0.000 0.272 49 E C -0.889 175.927 176.600 0.360 0.000 1.029 49 E CA -0.376 56.188 56.400 0.273 0.000 0.872 49 E CB 1.200 31.103 29.700 0.337 0.000 1.015 49 E HN 0.097 nan 8.360 nan 0.000 0.417 50 V N 4.172 124.290 119.914 0.340 0.000 2.686 50 V HA 0.265 4.384 4.120 -0.002 0.000 0.306 50 V C -0.606 175.649 176.094 0.269 0.000 1.065 50 V CA -0.805 61.692 62.300 0.329 0.000 0.894 50 V CB 1.548 33.535 31.823 0.273 0.000 1.004 50 V HN 0.529 nan 8.190 nan 0.000 0.424 51 L N 4.852 126.184 121.223 0.183 0.000 2.262 51 L HA 0.531 4.870 4.340 -0.002 0.000 0.288 51 L C 0.052 177.144 176.870 0.371 0.000 1.035 51 L CA -0.488 54.470 54.840 0.196 0.000 0.820 51 L CB 0.939 42.969 42.059 -0.049 0.000 1.204 51 L HN 0.549 nan 8.230 nan 0.000 0.424 52 K N 3.105 123.736 120.400 0.385 0.000 2.234 52 K HA 0.498 4.817 4.320 -0.002 0.000 0.277 52 K C -0.027 176.734 176.600 0.270 0.000 1.038 52 K CA -0.411 56.064 56.287 0.312 0.000 0.888 52 K CB 1.710 34.380 32.500 0.283 0.000 1.091 52 K HN 0.624 nan 8.250 nan 0.000 0.467 53 T N 0.169 114.900 114.554 0.295 0.000 2.901 53 T HA 0.673 5.022 4.350 -0.002 0.000 0.293 53 T C -0.240 174.587 174.700 0.212 0.000 1.084 53 T CA -0.994 61.272 62.100 0.278 0.000 1.008 53 T CB 1.451 70.667 68.868 0.580 0.000 1.170 53 T HN 0.412 nan 8.240 nan 0.000 0.509 54 M N 1.745 121.407 119.600 0.104 0.000 2.619 54 M HA 0.649 5.128 4.480 -0.002 0.000 0.297 54 M C -1.406 174.860 176.300 -0.057 0.000 1.229 54 M CA -0.826 54.436 55.300 -0.064 0.000 0.860 54 M CB 2.739 35.243 32.600 -0.160 0.000 1.741 54 M HN 0.855 nan 8.290 nan 0.000 0.462 55 W N 1.401 122.571 121.300 -0.217 0.000 3.083 55 W HA 0.756 5.416 4.660 -0.001 0.000 0.333 55 W C -2.732 173.610 176.519 -0.294 0.000 1.217 55 W CA -0.968 56.103 57.345 -0.455 0.000 1.170 55 W CB 0.780 29.634 29.460 -1.010 0.000 1.437 55 W HN 0.506 nan 8.180 nan 0.000 0.557 56 L N 3.597 124.874 121.223 0.090 0.000 2.333 56 L HA 0.429 4.768 4.340 -0.002 0.000 0.280 56 L C -0.726 176.273 176.870 0.215 0.000 1.004 56 L CA -1.053 53.864 54.840 0.129 0.000 0.820 56 L CB 1.810 43.873 42.059 0.008 0.000 1.247 56 L HN 0.304 nan 8.230 nan 0.000 0.416 57 L N 4.276 125.685 121.223 0.309 0.000 2.276 57 L HA 0.512 4.851 4.340 -0.002 0.000 0.286 57 L C -0.267 176.658 176.870 0.092 0.000 1.024 57 L CA -0.362 54.574 54.840 0.159 0.000 0.826 57 L CB 1.030 43.146 42.059 0.096 0.000 1.211 57 L HN 0.515 nan 8.230 nan 0.000 0.422 58 R N 3.376 123.915 120.500 0.066 0.000 2.207 58 R HA 0.570 4.909 4.340 -0.002 0.000 0.334 58 R C -0.667 175.638 176.300 0.008 0.000 1.013 58 R CA 0.073 56.191 56.100 0.029 0.000 0.858 58 R CB 0.743 31.059 30.300 0.027 0.000 1.094 58 R HN 0.762 nan 8.270 nan 0.000 0.457 59 S N 1.945 117.631 115.700 -0.024 0.000 2.610 59 S HA 0.263 4.732 4.470 -0.002 0.000 0.273 59 S C -0.493 174.080 174.600 -0.044 0.000 1.274 59 S CA -0.551 57.621 58.200 -0.046 0.000 1.023 59 S CB 1.360 64.520 63.200 -0.067 0.000 0.962 59 S HN 0.692 nan 8.310 nan 0.000 0.523 60 S N 1.484 117.158 115.700 -0.043 0.000 2.548 60 S HA 0.491 4.961 4.470 -0.002 0.000 0.277 60 S C -0.282 174.287 174.600 -0.051 0.000 1.315 60 S CA -0.700 57.477 58.200 -0.038 0.000 1.050 60 S CB -0.103 63.080 63.200 -0.029 0.000 0.918 60 S HN 0.626 nan 8.310 nan 0.000 0.497 61 V N 3.166 123.050 119.914 -0.050 0.000 2.960 61 V HA 0.649 4.768 4.120 -0.002 0.000 0.315 61 V C 0.214 176.287 176.094 -0.035 0.000 1.087 61 V CA -0.880 61.386 62.300 -0.057 0.000 0.982 61 V CB 1.943 33.716 31.823 -0.084 0.000 1.039 61 V HN 0.813 nan 8.190 nan 0.000 0.437 62 N N 0.997 119.678 118.700 -0.031 0.000 2.373 62 N HA 0.156 4.896 4.740 -0.002 0.000 0.181 62 N C -0.394 175.110 175.510 -0.010 0.000 1.082 62 N CA 0.596 53.636 53.050 -0.017 0.000 0.885 62 N CB 0.276 38.755 38.487 -0.013 0.000 0.977 62 N HN 0.923 nan 8.380 nan 0.000 0.462 63 D N -0.177 120.216 120.400 -0.012 0.000 2.896 63 D HA 0.203 4.842 4.640 -0.002 0.000 0.241 63 D C 0.614 176.917 176.300 0.005 0.000 1.188 63 D CA -0.579 53.422 54.000 0.002 0.000 0.879 63 D CB 1.765 42.571 40.800 0.010 0.000 1.553 63 D HN -0.154 nan 8.370 nan 0.000 0.515 64 I N 2.618 123.198 120.570 0.017 0.000 2.567 64 I HA -0.026 4.143 4.170 -0.002 0.000 0.257 64 I C 1.803 177.953 176.117 0.055 0.000 1.184 64 I CA 1.313 62.629 61.300 0.026 0.000 1.451 64 I CB 0.218 38.234 38.000 0.026 0.000 1.089 64 I HN 0.574 nan 8.210 nan 0.000 0.441 65 G N -0.361 108.481 108.800 0.070 0.000 2.509 65 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.218 65 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.218 65 G C 1.040 176.056 174.900 0.192 0.000 1.124 65 G CA 0.582 45.761 45.100 0.131 0.000 0.776 65 G HN 0.368 nan 8.290 nan 0.000 0.547 66 D N 0.076 120.504 120.400 0.047 0.000 2.339 66 D HA 0.027 4.666 4.640 -0.002 0.000 0.217 66 D C 1.498 177.631 176.300 -0.277 0.000 1.050 66 D CA 0.101 54.011 54.000 -0.149 0.000 0.856 66 D CB 0.328 41.036 40.800 -0.152 0.000 0.922 66 D HN 0.298 nan 8.370 nan 0.000 0.518 67 D N 0.844 121.199 120.400 -0.074 0.000 2.149 67 D HA -0.185 4.454 4.640 -0.002 0.000 0.198 67 D C 2.103 178.357 176.300 -0.076 0.000 0.990 67 D CA 1.102 55.069 54.000 -0.055 0.000 0.839 67 D CB -0.082 40.736 40.800 0.029 0.000 0.948 67 D HN 0.358 nan 8.370 nan 0.000 0.460 68 W N 1.803 123.102 121.300 -0.001 0.000 2.364 68 W HA -0.166 4.493 4.660 -0.001 0.000 0.281 68 W C 0.883 177.401 176.519 -0.002 0.000 1.219 68 W CA 1.083 58.426 57.345 -0.003 0.000 1.220 68 W CB -0.734 28.724 29.460 -0.004 0.000 1.127 68 W HN 0.174 nan 8.180 nan 0.000 0.556 69 K N 0.356 120.202 120.400 -0.923 0.000 2.397 69 K HA 0.526 4.845 4.320 -0.002 0.000 0.202 69 K C 1.573 177.949 176.600 -0.373 0.000 1.022 69 K CA 0.574 56.373 56.287 -0.815 0.000 1.141 69 K CB 0.107 31.762 32.500 -1.410 0.000 0.857 69 K HN -0.027 nan 8.250 nan 0.000 0.514 70 A N 1.045 123.719 122.820 -0.242 0.000 2.218 70 A HA 0.101 4.420 4.320 -0.002 0.000 0.209 70 A C 0.224 177.768 177.584 -0.068 0.000 1.168 70 A CA 0.180 52.132 52.037 -0.142 0.000 0.804 70 A CB 0.091 19.024 19.000 -0.111 0.000 0.834 70 A HN 0.241 nan 8.150 nan 0.000 0.482 71 T N 0.816 115.343 114.554 -0.044 0.000 2.809 71 T HA 0.507 4.856 4.350 -0.002 0.000 0.284 71 T C -0.259 174.451 174.700 0.017 0.000 0.992 71 T CA -0.466 61.634 62.100 0.000 0.000 0.957 71 T CB 1.423 70.293 68.868 0.004 0.000 0.942 71 T HN 0.357 nan 8.240 nan 0.000 0.439 72 R N 1.262 121.804 120.500 0.071 0.000 2.643 72 R HA 0.843 5.182 4.340 -0.002 0.000 0.272 72 R C -0.847 175.484 176.300 0.052 0.000 0.995 72 R CA -0.855 55.306 56.100 0.101 0.000 1.032 72 R CB 1.879 32.318 30.300 0.231 0.000 1.126 72 R HN 0.410 nan 8.270 nan 0.000 0.505 73 V N 0.358 120.153 119.914 -0.199 0.000 3.078 73 V HA 0.938 5.057 4.120 -0.002 0.000 0.311 73 V C -0.732 174.684 176.094 -1.130 0.000 1.138 73 V CA -0.107 61.837 62.300 -0.593 0.000 1.007 73 V CB 2.083 33.705 31.823 -0.335 0.000 1.045 73 V HN 0.941 nan 8.190 nan 0.000 0.432 74 G N 3.706 111.466 108.800 -1.733 0.000 2.342 74 G HA2 0.509 4.468 3.960 -0.002 0.000 0.297 74 G HA3 0.509 4.468 3.960 -0.002 0.000 0.297 74 G C -1.535 172.631 174.900 -1.225 0.000 1.313 74 G CA -0.165 44.092 45.100 -1.405 0.000 0.830 74 G HN 1.531 nan 8.290 nan 0.000 0.506 75 I N -2.965 117.343 120.570 -0.436 0.000 2.863 75 I HA 0.986 5.155 4.170 -0.002 0.000 0.311 75 I C -0.508 175.795 176.117 0.310 0.000 1.026 75 I CA -1.393 59.849 61.300 -0.096 0.000 1.077 75 I CB 2.297 40.280 38.000 -0.028 0.000 1.262 75 I HN 0.564 nan 8.210 nan 0.000 0.461 76 M N 4.429 124.235 119.600 0.344 0.000 2.238 76 M HA 0.575 5.054 4.480 -0.002 0.000 0.278 76 M C -1.824 174.469 176.300 -0.012 0.000 1.040 76 M CA -0.056 55.369 55.300 0.207 0.000 0.969 76 M CB 1.876 34.703 32.600 0.379 0.000 1.694 76 M HN 0.556 nan 8.290 nan 0.000 0.472 77 I N 4.938 125.428 120.570 -0.134 0.000 2.354 77 I HA 0.467 4.636 4.170 -0.002 0.000 0.292 77 I C -1.221 174.796 176.117 -0.165 0.000 0.989 77 I CA -0.403 60.876 61.300 -0.036 0.000 1.188 77 I CB 1.072 39.105 38.000 0.054 0.000 1.342 77 I HN 0.536 nan 8.210 nan 0.000 0.457 78 F N 3.315 123.378 119.950 0.188 0.000 2.480 78 F HA 0.568 5.093 4.527 -0.002 0.000 0.329 78 F C 0.639 176.631 175.800 0.320 0.000 1.091 78 F CA -0.618 57.514 58.000 0.219 0.000 0.972 78 F CB 2.128 41.212 39.000 0.140 0.000 1.150 78 F HN 0.365 nan 8.300 nan 0.000 0.467 79 T N -0.408 114.471 114.554 0.542 0.000 2.908 79 T HA 0.536 4.885 4.350 -0.002 0.000 0.290 79 T C -0.213 174.727 174.700 0.400 0.000 1.034 79 T CA -1.225 61.149 62.100 0.456 0.000 1.010 79 T CB 1.487 70.497 68.868 0.236 0.000 1.068 79 T HN 0.495 nan 8.240 nan 0.000 0.481 80 R N 0.955 121.516 120.500 0.102 0.000 2.623 80 R HA 0.208 4.547 4.340 -0.002 0.000 0.271 80 R C 0.418 176.625 176.300 -0.154 0.000 1.043 80 R CA -0.609 55.292 56.100 -0.331 0.000 1.083 80 R CB 0.315 30.341 30.300 -0.456 0.000 0.974 80 R HN 0.557 nan 8.270 nan 0.000 0.436 97 S N 0.304 116.042 115.700 0.064 0.000 2.549 97 S HA 0.396 4.865 4.470 -0.002 0.000 0.283 97 S C 1.209 175.850 174.600 0.068 0.000 1.320 97 S CA -0.212 58.002 58.200 0.023 0.000 1.058 97 S CB 0.444 63.643 63.200 -0.002 0.000 0.882 97 S HN 0.560 nan 8.310 nan 0.000 0.498 98 L N 3.477 124.651 121.223 -0.081 0.000 2.291 98 L HA 0.004 4.343 4.340 -0.002 0.000 0.214 98 L C 1.308 178.173 176.870 -0.009 0.000 1.120 98 L CA 0.450 55.173 54.840 -0.194 0.000 0.799 98 L CB -0.795 40.854 42.059 -0.684 0.000 0.925 98 L HN 0.572 nan 8.230 nan 0.000 0.446 99 T N 0.756 115.261 114.554 -0.082 0.000 2.908 99 T HA 0.393 4.742 4.350 -0.002 0.000 0.301 99 T C 0.539 175.186 174.700 -0.088 0.000 1.019 99 T CA 0.829 62.877 62.100 -0.087 0.000 1.152 99 T CB 0.843 69.665 68.868 -0.078 0.000 0.966 99 T HN 0.616 nan 8.240 nan 0.000 0.540 100 G N 2.789 111.504 108.800 -0.141 0.000 2.293 100 G HA2 0.082 4.041 3.960 -0.002 0.000 0.282 100 G HA3 0.082 4.041 3.960 -0.002 0.000 0.282 100 G C -1.677 173.025 174.900 -0.329 0.000 1.299 100 G CA -1.026 43.909 45.100 -0.275 0.000 1.018 100 G HN 0.654 nan 8.290 nan 0.000 0.478 101 K N -0.688 119.431 120.400 -0.469 0.000 2.164 101 K HA 0.618 4.937 4.320 -0.002 0.000 0.258 101 K C -1.459 174.791 176.600 -0.584 0.000 0.951 101 K CA -0.403 55.663 56.287 -0.369 0.000 0.844 101 K CB 2.159 34.522 32.500 -0.229 0.000 1.099 101 K HN 0.472 nan 8.250 nan 0.000 0.435 102 W N 0.352 121.566 121.300 -0.144 0.000 2.915 102 W HA 0.339 4.998 4.660 -0.001 0.000 0.337 102 W C 0.030 176.567 176.519 0.030 0.000 1.102 102 W CA -0.571 56.731 57.345 -0.072 0.000 1.224 102 W CB 2.293 31.631 29.460 -0.203 0.000 1.416 102 W HN 0.389 nan 8.180 nan 0.000 0.503 103 T N 2.179 116.953 114.554 0.368 0.000 2.907 103 T HA 0.491 4.840 4.350 -0.002 0.000 0.290 103 T C -1.073 173.815 174.700 0.314 0.000 1.066 103 T CA -0.567 61.694 62.100 0.268 0.000 1.012 103 T CB 1.421 70.362 68.868 0.121 0.000 1.184 103 T HN 0.500 nan 8.240 nan 0.000 0.522 104 N N 0.574 119.374 118.700 0.166 0.000 2.571 104 N HA 0.249 4.988 4.740 -0.002 0.000 0.273 104 N C -0.162 175.374 175.510 0.044 0.000 1.340 104 N CA -0.459 52.617 53.050 0.043 0.000 0.789 104 N CB 2.210 40.622 38.487 -0.124 0.000 1.514 104 N HN 0.510 nan 8.380 nan 0.000 0.499 105 D N 1.053 121.469 120.400 0.026 0.000 2.178 105 D HA 0.004 4.643 4.640 -0.002 0.000 0.202 105 D C 1.812 178.136 176.300 0.040 0.000 0.974 105 D CA 0.735 54.756 54.000 0.035 0.000 0.841 105 D CB 0.171 40.991 40.800 0.033 0.000 0.953 105 D HN 0.464 nan 8.370 nan 0.000 0.478 106 L N -0.341 120.910 121.223 0.046 0.000 2.261 106 L HA -0.118 4.221 4.340 -0.002 0.000 0.216 106 L C 1.754 178.657 176.870 0.054 0.000 1.114 106 L CA 1.263 56.138 54.840 0.058 0.000 0.777 106 L CB -0.225 41.883 42.059 0.082 0.000 0.910 106 L HN 0.240 nan 8.230 nan 0.000 0.440 107 G N -1.615 107.218 108.800 0.054 0.000 2.179 107 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.220 107 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.220 107 G C 0.311 175.244 174.900 0.054 0.000 0.990 107 G CA 0.138 45.267 45.100 0.047 0.000 0.646 107 G HN 0.268 nan 8.290 nan 0.000 0.517 108 S N 0.533 116.281 115.700 0.080 0.000 2.576 108 S HA 0.548 5.017 4.470 -0.002 0.000 0.276 108 S C 0.314 174.930 174.600 0.026 0.000 1.339 108 S CA 0.560 58.806 58.200 0.078 0.000 1.039 108 S CB 1.094 64.418 63.200 0.208 0.000 0.902 108 S HN 1.154 nan 8.310 nan 0.000 0.516 109 N N -0.011 118.613 118.700 -0.127 0.000 2.610 109 N HA 0.720 5.459 4.740 -0.002 0.000 0.264 109 N C -1.096 174.197 175.510 -0.361 0.000 1.348 109 N CA -1.032 51.944 53.050 -0.123 0.000 0.819 109 N CB 1.126 39.589 38.487 -0.041 0.000 1.521 109 N HN 0.648 nan 8.380 nan 0.000 0.497 110 M N -1.876 117.572 119.600 -0.254 0.000 2.578 110 M HA 0.639 5.118 4.480 -0.002 0.000 0.276 110 M C -1.747 174.466 176.300 -0.145 0.000 1.245 110 M CA -0.499 54.627 55.300 -0.291 0.000 0.871 110 M CB 2.402 34.724 32.600 -0.463 0.000 1.722 110 M HN 0.377 nan 8.290 nan 0.000 0.473 111 T N 2.595 117.067 114.554 -0.135 0.000 2.812 111 T HA 0.715 5.064 4.350 -0.002 0.000 0.282 111 T C -0.692 173.934 174.700 -0.123 0.000 0.990 111 T CA -0.458 61.577 62.100 -0.107 0.000 0.960 111 T CB 1.083 69.898 68.868 -0.089 0.000 0.948 111 T HN 0.565 nan 8.240 nan 0.000 0.438 112 I N 2.265 122.763 120.570 -0.121 0.000 2.404 112 I HA 0.542 4.711 4.170 -0.002 0.000 0.293 112 I C 1.095 177.148 176.117 -0.106 0.000 0.992 112 I CA -0.739 60.459 61.300 -0.169 0.000 1.149 112 I CB 1.801 39.577 38.000 -0.374 0.000 1.315 112 I HN 0.723 nan 8.210 nan 0.000 0.446 113 G N 3.534 112.307 108.800 -0.044 0.000 2.494 113 G HA2 0.586 4.545 3.960 -0.002 0.000 0.270 113 G HA3 0.586 4.545 3.960 -0.002 0.000 0.270 113 G C -0.165 174.730 174.900 -0.007 0.000 1.423 113 G CA -0.465 44.626 45.100 -0.015 0.000 1.055 113 G HN 0.754 nan 8.290 nan 0.000 0.536 114 A N -1.472 121.356 122.820 0.013 0.000 2.445 114 A HA 0.471 4.790 4.320 -0.002 0.000 0.242 114 A C 0.012 177.638 177.584 0.069 0.000 1.075 114 A CA -0.165 51.883 52.037 0.019 0.000 0.777 114 A CB 0.428 19.437 19.000 0.015 0.000 1.013 114 A HN 0.739 nan 8.150 nan 0.000 0.493 115 V N 4.194 124.144 119.914 0.061 0.000 2.364 115 V HA 0.198 4.317 4.120 -0.002 0.000 0.272 115 V C 0.407 176.550 176.094 0.081 0.000 1.036 115 V CA -0.616 61.754 62.300 0.117 0.000 0.880 115 V CB 0.503 32.387 31.823 0.102 0.000 0.991 115 V HN 1.087 nan 8.190 nan 0.000 0.460 116 N N 3.545 122.296 118.700 0.085 0.000 2.418 116 N HA 0.114 4.853 4.740 -0.002 0.000 0.283 116 N C 1.446 176.984 175.510 0.047 0.000 1.267 116 N CA -0.015 53.067 53.050 0.054 0.000 0.975 116 N CB 0.284 38.798 38.487 0.046 0.000 1.167 116 N HN 0.460 nan 8.380 nan 0.000 0.581 117 S N -0.946 114.774 115.700 0.034 0.000 2.447 117 S HA -0.081 4.388 4.470 -0.002 0.000 0.233 117 S C 1.237 175.855 174.600 0.029 0.000 1.006 117 S CA 0.492 58.709 58.200 0.029 0.000 0.957 117 S CB -0.373 62.839 63.200 0.021 0.000 0.773 117 S HN 0.590 nan 8.310 nan 0.000 0.507 118 R N 0.529 121.047 120.500 0.030 0.000 2.317 118 R HA 0.321 4.660 4.340 -0.002 0.000 0.208 118 R C 1.432 177.750 176.300 0.031 0.000 0.914 118 R CA 0.407 56.521 56.100 0.025 0.000 1.060 118 R CB -0.138 30.173 30.300 0.018 0.000 1.015 118 R HN 0.550 nan 8.270 nan 0.000 0.498 119 G N 1.467 110.298 108.800 0.051 0.000 2.143 119 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.248 119 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.248 119 G C -0.401 174.552 174.900 0.088 0.000 0.991 119 G CA -0.060 45.091 45.100 0.084 0.000 0.689 119 G HN 0.406 nan 8.290 nan 0.000 0.522 120 E N -0.518 119.708 120.200 0.044 0.000 2.313 120 E HA 0.669 5.018 4.350 -0.002 0.000 0.272 120 E C 0.072 176.717 176.600 0.076 0.000 1.038 120 E CA -0.465 55.910 56.400 -0.041 0.000 0.863 120 E CB 0.788 30.481 29.700 -0.013 0.000 1.060 120 E HN 0.641 nan 8.360 nan 0.000 0.402 121 F N -1.485 118.480 119.950 0.025 0.000 2.645 121 F HA 0.668 5.193 4.527 -0.002 0.000 0.310 121 F C -0.556 175.285 175.800 0.068 0.000 1.102 121 F CA -1.059 56.950 58.000 0.015 0.000 0.952 121 F CB 1.217 40.189 39.000 -0.047 0.000 1.326 121 F HN 0.362 nan 8.300 nan 0.000 0.456 122 T N -1.174 113.547 114.554 0.278 0.000 2.926 122 T HA 0.995 5.344 4.350 -0.002 0.000 0.289 122 T C -0.387 174.401 174.700 0.147 0.000 1.054 122 T CA -0.364 61.851 62.100 0.192 0.000 1.015 122 T CB 1.622 70.541 68.868 0.085 0.000 1.167 122 T HN 1.692 nan 8.240 nan 0.000 0.526 123 G N -0.040 108.794 108.800 0.057 0.000 2.570 123 G HA2 0.651 4.610 3.960 -0.002 0.000 0.310 123 G HA3 0.651 4.610 3.960 -0.002 0.000 0.310 123 G C -0.973 173.909 174.900 -0.030 0.000 1.266 123 G CA -0.217 44.873 45.100 -0.017 0.000 0.825 123 G HN 1.367 nan 8.290 nan 0.000 0.483 124 T N -2.759 111.767 114.554 -0.047 0.000 2.909 124 T HA 0.685 5.034 4.350 -0.002 0.000 0.299 124 T C -1.707 173.001 174.700 0.013 0.000 1.073 124 T CA -0.608 61.488 62.100 -0.006 0.000 0.999 124 T CB 2.239 71.109 68.868 0.003 0.000 1.098 124 T HN 0.811 nan 8.240 nan 0.000 0.477 125 Y N 1.706 121.975 120.300 -0.052 0.000 2.361 125 Y HA 0.689 5.238 4.550 -0.001 0.000 0.337 125 Y C -1.096 174.888 175.900 0.141 0.000 0.965 125 Y CA -1.311 56.790 58.100 0.001 0.000 1.091 125 Y CB 1.338 39.766 38.460 -0.054 0.000 1.182 125 Y HN 0.725 nan 8.280 nan 0.000 0.450 126 I N 5.279 125.879 120.570 0.050 0.000 2.362 126 I HA 0.228 4.397 4.170 -0.002 0.000 0.289 126 I C -0.187 176.072 176.117 0.235 0.000 0.994 126 I CA -0.629 60.781 61.300 0.183 0.000 1.158 126 I CB 1.869 39.904 38.000 0.057 0.000 1.315 126 I HN 0.528 nan 8.210 nan 0.000 0.451 127 T N 4.444 119.270 114.554 0.454 0.000 2.799 127 T HA 0.473 4.822 4.350 -0.002 0.000 0.286 127 T C 0.859 175.649 174.700 0.151 0.000 0.973 127 T CA -0.290 62.052 62.100 0.403 0.000 1.035 127 T CB 1.388 70.531 68.868 0.458 0.000 0.932 127 T HN 0.724 nan 8.240 nan 0.000 0.469 128 A N 4.329 127.220 122.820 0.118 0.000 2.178 128 A HA 0.429 4.748 4.320 -0.002 0.000 0.211 128 A C 0.776 178.373 177.584 0.021 0.000 1.157 128 A CA 0.653 52.720 52.037 0.049 0.000 0.780 128 A CB -0.159 18.871 19.000 0.051 0.000 0.828 128 A HN 0.977 nan 8.150 nan 0.000 0.476 129 V N -4.886 115.047 119.914 0.031 0.000 2.962 129 V HA 0.882 5.001 4.120 -0.002 0.000 0.313 129 V C -0.506 175.566 176.094 -0.037 0.000 1.099 129 V CA -0.238 62.062 62.300 -0.001 0.000 0.971 129 V CB 1.464 33.299 31.823 0.019 0.000 1.028 129 V HN 0.062 nan 8.190 nan 0.000 0.430 130 T N 0.000 114.525 114.554 -0.048 0.000 3.816 130 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 130 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 130 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 130 T HN 0.000 nan 8.240 nan 0.000 0.658