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_C DATA FIRST_RESID 4 DATA SEQUENCE ESPLHGTQNT INKRTQPTFG FTVNWKFSES TTVFTGQcFI DRNGKEVLKT DATA SEQUENCE MWLLRSSVND IGDDWKATRV GIMIFTRXXX 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 0.000 176.697 176.600 0.161 0.000 1.382 4 E CA 0.000 56.507 56.400 0.178 0.000 0.976 4 E CB 0.000 29.770 29.700 0.117 0.000 0.812 5 S N 4.115 119.918 115.700 0.172 0.000 2.542 5 S HA 0.641 5.111 4.470 -0.000 0.000 0.293 5 S C -2.677 171.923 174.600 0.001 0.000 1.089 5 S CA -1.199 57.048 58.200 0.078 0.000 0.961 5 S CB 2.066 65.328 63.200 0.103 0.000 1.062 5 S HN 0.378 nan 8.310 nan 0.000 0.483 6 P HA 0.378 nan 4.420 nan 0.000 0.275 6 P C -1.180 176.087 177.300 -0.055 0.000 1.227 6 P CA -0.509 62.567 63.100 -0.040 0.000 0.781 6 P CB 0.355 32.030 31.700 -0.042 0.000 0.906 7 L N 1.159 122.373 121.223 -0.016 0.000 2.371 7 L HA 0.897 5.237 4.340 -0.000 0.000 0.262 7 L C -0.476 176.460 176.870 0.109 0.000 1.006 7 L CA -0.905 53.945 54.840 0.018 0.000 0.818 7 L CB 2.124 44.129 42.059 -0.090 0.000 1.354 7 L HN 0.643 nan 8.230 nan 0.000 0.415 8 H N -0.681 118.351 119.070 -0.064 0.000 3.042 8 H HA 0.977 5.532 4.556 -0.000 0.000 0.346 8 H C -0.579 174.591 175.328 -0.263 0.000 1.294 8 H CA -0.505 55.425 56.048 -0.197 0.000 1.141 8 H CB 1.773 31.427 29.762 -0.180 0.000 1.872 8 H HN 1.070 nan 8.280 nan 0.000 0.541 9 G N -0.226 108.099 108.800 -0.793 0.000 2.510 9 G HA2 0.525 4.484 3.960 -0.000 0.000 0.277 9 G HA3 0.525 4.484 3.960 -0.000 0.000 0.277 9 G C -1.208 173.177 174.900 -0.858 0.000 1.223 9 G CA -0.364 44.326 45.100 -0.683 0.000 0.887 9 G HN 1.265 nan 8.290 nan 0.000 0.485 10 T N -2.102 112.226 114.554 -0.377 0.000 2.923 10 T HA 0.644 4.994 4.350 -0.000 0.000 0.311 10 T C -0.824 174.072 174.700 0.326 0.000 1.183 10 T CA -0.483 61.586 62.100 -0.052 0.000 1.020 10 T CB 1.865 70.725 68.868 -0.013 0.000 1.165 10 T HN 1.122 nan 8.240 nan 0.000 0.482 11 Q N 1.872 121.897 119.800 0.375 0.000 2.309 11 Q HA 0.522 4.862 4.340 -0.000 0.000 0.264 11 Q C -0.757 175.354 176.000 0.185 0.000 1.008 11 Q CA -1.023 54.982 55.803 0.338 0.000 0.853 11 Q CB 1.470 30.378 28.738 0.284 0.000 1.314 11 Q HN 0.631 nan 8.270 nan 0.000 0.448 12 N N 1.578 120.367 118.700 0.148 0.000 2.444 12 N HA 0.148 4.888 4.740 -0.000 0.000 0.271 12 N C -0.925 174.626 175.510 0.069 0.000 1.069 12 N CA 0.008 53.109 53.050 0.086 0.000 0.965 12 N CB 1.247 39.769 38.487 0.058 0.000 1.092 12 N HN 0.753 nan 8.380 nan 0.000 0.476 13 T N 4.298 118.885 114.554 0.055 0.000 3.415 13 T HA 0.203 4.552 4.350 -0.000 0.000 0.282 13 T C 1.479 176.197 174.700 0.030 0.000 1.007 13 T CA -0.309 61.816 62.100 0.042 0.000 0.958 13 T CB -0.049 68.846 68.868 0.043 0.000 1.171 13 T HN 0.386 nan 8.240 nan 0.000 0.500 14 I N 2.085 122.671 120.570 0.027 0.000 2.454 14 I HA -0.027 4.142 4.170 -0.000 0.000 0.254 14 I C 1.393 177.520 176.117 0.017 0.000 1.156 14 I CA 1.421 62.733 61.300 0.020 0.000 1.433 14 I CB -0.181 37.829 38.000 0.017 0.000 1.082 14 I HN 0.300 nan 8.210 nan 0.000 0.432 15 N N -0.069 118.642 118.700 0.017 0.000 2.200 15 N HA 0.090 4.830 4.740 -0.000 0.000 0.224 15 N C -0.381 175.139 175.510 0.016 0.000 1.179 15 N CA -0.107 52.952 53.050 0.015 0.000 0.877 15 N CB 0.431 38.927 38.487 0.014 0.000 1.072 15 N HN -0.084 nan 8.380 nan 0.000 0.519 16 K N 1.037 121.448 120.400 0.018 0.000 3.096 16 K HA -0.199 4.120 4.320 -0.000 0.000 0.266 16 K C -0.788 175.823 176.600 0.017 0.000 1.043 16 K CA 0.565 56.863 56.287 0.018 0.000 0.758 16 K CB -1.244 31.266 32.500 0.016 0.000 1.260 16 K HN 0.444 nan 8.250 nan 0.000 0.481 17 R N 0.184 120.693 120.500 0.016 0.000 2.537 17 R HA 0.029 4.369 4.340 -0.000 0.000 0.280 17 R C 1.872 178.178 176.300 0.010 0.000 1.058 17 R CA 0.720 56.826 56.100 0.011 0.000 1.057 17 R CB 0.291 30.593 30.300 0.002 0.000 0.973 17 R HN 0.306 nan 8.270 nan 0.000 0.438 18 T N -0.673 113.889 114.554 0.013 0.000 3.118 18 T HA -0.058 4.291 4.350 -0.000 0.000 0.260 18 T C 0.641 175.346 174.700 0.009 0.000 1.139 18 T CA 0.672 62.782 62.100 0.017 0.000 1.085 18 T CB 0.189 69.073 68.868 0.028 0.000 0.934 18 T HN 0.555 nan 8.240 nan 0.000 0.518 19 Q N 1.974 121.763 119.800 -0.019 0.000 3.230 19 Q HA 0.291 4.630 4.340 -0.000 0.000 0.303 19 Q C -2.862 173.065 176.000 -0.123 0.000 0.884 19 Q CA -1.888 53.861 55.803 -0.090 0.000 0.859 19 Q CB 1.870 30.535 28.738 -0.123 0.000 1.432 19 Q HN 0.399 nan 8.270 nan 0.000 0.403 20 P HA 0.007 nan 4.420 nan 0.000 0.274 20 P C 0.138 177.465 177.300 0.045 0.000 1.231 20 P CA 0.067 63.173 63.100 0.010 0.000 0.790 20 P CB 1.105 32.840 31.700 0.059 0.000 0.951 21 T N -0.074 114.491 114.554 0.018 0.000 2.849 21 T HA 0.649 4.999 4.350 -0.000 0.000 0.284 21 T C -0.113 174.666 174.700 0.132 0.000 1.004 21 T CA -0.260 61.818 62.100 -0.036 0.000 1.021 21 T CB 0.082 68.893 68.868 -0.095 0.000 1.013 21 T HN 0.464 nan 8.240 nan 0.000 0.527 22 F N -2.248 117.729 119.950 0.046 0.000 2.741 22 F HA 0.824 5.350 4.527 -0.000 0.000 0.313 22 F C -0.546 175.334 175.800 0.134 0.000 1.153 22 F CA -1.152 56.926 58.000 0.130 0.000 0.931 22 F CB 1.108 40.222 39.000 0.190 0.000 1.335 22 F HN 0.968 nan 8.300 nan 0.000 0.460 23 G N 0.498 109.539 108.800 0.401 0.000 2.696 23 G HA2 0.712 4.671 3.960 -0.000 0.000 0.295 23 G HA3 0.712 4.671 3.960 -0.000 0.000 0.295 23 G C -2.244 172.879 174.900 0.372 0.000 1.398 23 G CA -0.849 44.395 45.100 0.240 0.000 0.920 23 G HN 1.240 nan 8.290 nan 0.000 0.492 24 F N -1.168 118.924 119.950 0.236 0.000 2.645 24 F HA 0.847 5.374 4.527 -0.000 0.000 0.310 24 F C -0.537 175.294 175.800 0.052 0.000 1.102 24 F CA -1.274 56.767 58.000 0.069 0.000 0.952 24 F CB 1.606 40.697 39.000 0.152 0.000 1.326 24 F HN 0.412 nan 8.300 nan 0.000 0.456 25 T N 2.259 116.888 114.554 0.125 0.000 2.794 25 T HA 0.613 4.963 4.350 -0.000 0.000 0.280 25 T C -0.825 173.910 174.700 0.060 0.000 0.987 25 T CA -0.589 61.525 62.100 0.022 0.000 0.993 25 T CB 1.541 70.342 68.868 -0.112 0.000 0.939 25 T HN 0.567 nan 8.240 nan 0.000 0.449 26 V N 4.257 124.124 119.914 -0.079 0.000 2.370 26 V HA 0.390 4.510 4.120 -0.000 0.000 0.283 26 V C 0.426 176.123 176.094 -0.661 0.000 1.023 26 V CA -0.966 61.073 62.300 -0.435 0.000 0.857 26 V CB 1.351 32.639 31.823 -0.892 0.000 0.985 26 V HN 0.867 nan 8.190 nan 0.000 0.443 27 N N 4.782 123.206 118.700 -0.459 0.000 2.678 27 N HA 0.220 4.960 4.740 -0.000 0.000 0.231 27 N C -0.870 174.505 175.510 -0.226 0.000 1.038 27 N CA -0.583 52.307 53.050 -0.266 0.000 0.932 27 N CB 0.484 38.905 38.487 -0.110 0.000 1.176 27 N HN 0.675 nan 8.380 nan 0.000 0.511 28 W N 3.146 124.443 121.300 -0.005 0.000 2.308 28 W HA 0.100 4.759 4.660 -0.000 0.000 0.324 28 W C 1.541 178.019 176.519 -0.069 0.000 1.387 28 W CA -0.798 56.538 57.345 -0.016 0.000 1.250 28 W CB 0.867 30.323 29.460 -0.007 0.000 1.257 28 W HN 0.438 nan 8.180 nan 0.000 0.554 29 K N 1.984 122.441 120.400 0.095 0.000 2.296 29 K HA 0.029 4.349 4.320 -0.000 0.000 0.200 29 K C 0.426 176.719 176.600 -0.510 0.000 1.048 29 K CA 1.120 57.246 56.287 -0.269 0.000 0.966 29 K CB -0.048 32.192 32.500 -0.434 0.000 0.754 29 K HN 0.410 nan 8.250 nan 0.000 0.466 30 F N 0.361 120.393 119.950 0.137 0.000 2.881 30 F HA 0.350 4.876 4.527 -0.001 0.000 0.343 30 F C -0.223 175.614 175.800 0.061 0.000 1.233 30 F CA -0.439 57.609 58.000 0.080 0.000 1.262 30 F CB 0.516 39.552 39.000 0.060 0.000 0.980 30 F HN -0.022 nan 8.300 nan 0.000 0.506 31 S N -1.917 113.885 115.700 0.170 0.000 2.661 31 S HA 0.445 4.915 4.470 -0.000 0.000 0.268 31 S C -0.207 174.459 174.600 0.110 0.000 1.162 31 S CA -0.794 57.476 58.200 0.117 0.000 0.817 31 S CB 1.648 64.887 63.200 0.065 0.000 1.141 31 S HN 0.157 nan 8.310 nan 0.000 0.477 32 E N 0.513 120.764 120.200 0.085 0.000 2.558 32 E HA 0.332 4.682 4.350 -0.000 0.000 0.205 32 E C -0.382 176.276 176.600 0.095 0.000 1.006 32 E CA -0.234 56.212 56.400 0.077 0.000 0.961 32 E CB 0.979 30.708 29.700 0.048 0.000 1.044 32 E HN 0.477 nan 8.360 nan 0.000 0.465 33 S N 0.372 116.158 115.700 0.144 0.000 2.652 33 S HA 0.418 4.888 4.470 -0.000 0.000 0.270 33 S C 0.087 174.892 174.600 0.340 0.000 1.243 33 S CA -0.220 58.091 58.200 0.184 0.000 0.999 33 S CB 1.609 64.870 63.200 0.102 0.000 0.973 33 S HN -0.022 nan 8.310 nan 0.000 0.544 34 T N 1.856 116.573 114.554 0.272 0.000 2.916 34 T HA 0.517 4.867 4.350 -0.000 0.000 0.298 34 T C -0.849 173.977 174.700 0.210 0.000 1.031 34 T CA -0.503 61.706 62.100 0.182 0.000 0.993 34 T CB 1.721 70.625 68.868 0.060 0.000 1.045 34 T HN 0.499 nan 8.240 nan 0.000 0.454 35 T N 2.457 117.110 114.554 0.165 0.000 2.829 35 T HA 0.676 5.025 4.350 -0.000 0.000 0.280 35 T C -0.099 174.589 174.700 -0.019 0.000 0.999 35 T CA -0.693 61.476 62.100 0.116 0.000 0.983 35 T CB 1.258 70.268 68.868 0.237 0.000 0.968 35 T HN 0.589 nan 8.240 nan 0.000 0.446 36 V N 0.669 120.539 119.914 -0.073 0.000 2.628 36 V HA 0.852 4.972 4.120 -0.000 0.000 0.306 36 V C -1.191 174.779 176.094 -0.207 0.000 1.045 36 V CA -1.050 61.198 62.300 -0.087 0.000 0.905 36 V CB 1.117 32.903 31.823 -0.061 0.000 0.997 36 V HN 0.783 nan 8.190 nan 0.000 0.436 37 F N 1.370 121.108 119.950 -0.353 0.000 2.551 37 F HA 0.793 5.320 4.527 -0.000 0.000 0.316 37 F C 0.341 175.941 175.800 -0.335 0.000 1.089 37 F CA -0.467 57.322 58.000 -0.353 0.000 0.915 37 F CB 2.597 41.152 39.000 -0.742 0.000 1.186 37 F HN 0.736 nan 8.300 nan 0.000 0.456 38 T N 1.174 115.698 114.554 -0.050 0.000 2.933 38 T HA 0.798 5.148 4.350 -0.000 0.000 0.305 38 T C -0.509 173.987 174.700 -0.340 0.000 1.092 38 T CA -0.233 61.733 62.100 -0.223 0.000 1.008 38 T CB 1.527 70.296 68.868 -0.165 0.000 1.102 38 T HN 1.017 nan 8.240 nan 0.000 0.469 39 G N 2.001 110.311 108.800 -0.817 0.000 2.500 39 G HA2 0.563 4.523 3.960 -0.000 0.000 0.299 39 G HA3 0.563 4.523 3.960 -0.000 0.000 0.299 39 G C -1.919 172.478 174.900 -0.838 0.000 1.242 39 G CA -0.480 44.222 45.100 -0.664 0.000 0.859 39 G HN 0.784 nan 8.290 nan 0.000 0.481 40 Q N -1.340 118.247 119.800 -0.354 0.000 2.379 40 Q HA 0.513 4.853 4.340 -0.000 0.000 0.278 40 Q C -1.454 174.526 176.000 -0.034 0.000 1.068 40 Q CA -0.653 55.014 55.803 -0.227 0.000 0.816 40 Q CB 2.776 31.225 28.738 -0.482 0.000 1.387 40 Q HN 0.704 nan 8.270 nan 0.000 0.413 41 c N 3.863 122.446 118.600 -0.027 0.000 2.394 41 c HA 0.578 5.148 4.570 -0.000 0.000 0.362 41 c C -0.966 172.990 174.090 -0.224 0.000 1.268 41 c CA -0.186 56.126 56.329 -0.029 0.000 1.828 41 c CB -1.102 41.406 42.510 -0.005 0.000 2.442 41 c HN 0.625 nan 8.230 nan 0.000 0.549 42 F N 5.534 125.557 119.950 0.123 0.000 2.522 42 F HA 0.556 5.083 4.527 -0.000 0.000 0.324 42 F C 0.340 176.205 175.800 0.108 0.000 1.077 42 F CA -0.988 57.074 58.000 0.102 0.000 0.944 42 F CB 0.996 40.050 39.000 0.089 0.000 1.175 42 F HN 0.232 nan 8.300 nan 0.000 0.468 43 I N 2.702 123.448 120.570 0.293 0.000 2.308 43 I HA 0.095 4.264 4.170 -0.000 0.000 0.293 43 I C 0.370 176.601 176.117 0.190 0.000 1.078 43 I CA -0.289 61.132 61.300 0.202 0.000 1.292 43 I CB -0.252 37.831 38.000 0.139 0.000 1.423 43 I HN 0.531 nan 8.210 nan 0.000 0.493 44 D N 4.905 125.402 120.400 0.160 0.000 2.352 44 D HA 0.055 4.695 4.640 -0.000 0.000 0.238 44 D C 1.381 177.719 176.300 0.064 0.000 1.286 44 D CA -0.050 54.006 54.000 0.094 0.000 0.923 44 D CB 1.031 41.882 40.800 0.084 0.000 1.146 44 D HN 0.355 nan 8.370 nan 0.000 0.471 45 R N -0.079 120.441 120.500 0.033 0.000 2.193 45 R HA -0.141 4.199 4.340 -0.000 0.000 0.229 45 R C 1.081 177.400 176.300 0.031 0.000 1.110 45 R CA 1.107 57.223 56.100 0.027 0.000 0.988 45 R CB -0.139 30.167 30.300 0.010 0.000 0.871 45 R HN 0.410 nan 8.270 nan 0.000 0.458 46 N N -1.037 117.685 118.700 0.037 0.000 2.270 46 N HA 0.058 4.798 4.740 -0.000 0.000 0.198 46 N C 0.849 176.383 175.510 0.041 0.000 1.117 46 N CA 0.724 53.795 53.050 0.035 0.000 0.845 46 N CB 0.927 39.433 38.487 0.032 0.000 0.980 46 N HN 0.178 nan 8.380 nan 0.000 0.486 47 G N -0.153 108.678 108.800 0.052 0.000 2.176 47 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.253 47 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.253 47 G C -0.168 174.773 174.900 0.068 0.000 0.979 47 G CA 0.100 45.233 45.100 0.055 0.000 0.641 47 G HN 0.434 nan 8.290 nan 0.000 0.530 48 K N 1.087 121.535 120.400 0.080 0.000 2.270 48 K HA 0.359 4.679 4.320 -0.000 0.000 0.276 48 K C 0.316 177.006 176.600 0.149 0.000 1.023 48 K CA -0.296 56.050 56.287 0.099 0.000 0.955 48 K CB 0.838 33.398 32.500 0.100 0.000 0.975 48 K HN 0.431 nan 8.250 nan 0.000 0.471 49 E N 1.189 121.495 120.200 0.177 0.000 2.360 49 E HA 0.152 4.502 4.350 -0.000 0.000 0.269 49 E C -0.954 175.880 176.600 0.390 0.000 1.022 49 E CA -0.241 56.330 56.400 0.285 0.000 0.887 49 E CB 1.407 31.308 29.700 0.336 0.000 0.990 49 E HN 0.102 nan 8.360 nan 0.000 0.426 50 V N 5.323 125.458 119.914 0.368 0.000 2.668 50 V HA 0.274 4.394 4.120 -0.000 0.000 0.304 50 V C -1.432 174.820 176.094 0.264 0.000 1.071 50 V CA -0.680 61.822 62.300 0.337 0.000 0.894 50 V CB 1.229 33.216 31.823 0.274 0.000 1.008 50 V HN 0.540 nan 8.190 nan 0.000 0.425 51 L N 7.163 128.464 121.223 0.130 0.000 2.261 51 L HA 0.535 4.875 4.340 -0.000 0.000 0.289 51 L C 0.251 177.335 176.870 0.357 0.000 1.059 51 L CA -0.374 54.569 54.840 0.173 0.000 0.816 51 L CB 0.870 42.885 42.059 -0.073 0.000 1.191 51 L HN 0.510 nan 8.230 nan 0.000 0.431 52 K N 3.451 124.082 120.400 0.386 0.000 2.253 52 K HA 0.397 4.717 4.320 -0.000 0.000 0.277 52 K C 0.058 176.819 176.600 0.268 0.000 1.053 52 K CA -0.266 56.213 56.287 0.321 0.000 0.892 52 K CB 1.563 34.270 32.500 0.344 0.000 1.102 52 K HN 0.662 nan 8.250 nan 0.000 0.469 53 T N 0.135 114.864 114.554 0.291 0.000 2.901 53 T HA 0.673 5.023 4.350 -0.000 0.000 0.293 53 T C -0.166 174.647 174.700 0.190 0.000 1.084 53 T CA -0.992 61.264 62.100 0.261 0.000 1.008 53 T CB 1.522 70.721 68.868 0.552 0.000 1.170 53 T HN 0.365 nan 8.240 nan 0.000 0.509 54 M N 1.793 121.443 119.600 0.084 0.000 2.591 54 M HA 0.616 5.096 4.480 -0.000 0.000 0.306 54 M C -1.281 174.969 176.300 -0.084 0.000 1.190 54 M CA -0.823 54.423 55.300 -0.091 0.000 0.889 54 M CB 2.628 35.124 32.600 -0.173 0.000 1.728 54 M HN 0.833 nan 8.290 nan 0.000 0.458 55 W N 1.607 122.773 121.300 -0.224 0.000 2.975 55 W HA 0.814 5.474 4.660 -0.001 0.000 0.342 55 W C -2.626 173.718 176.519 -0.291 0.000 1.168 55 W CA -1.001 56.071 57.345 -0.454 0.000 1.141 55 W CB 0.932 29.803 29.460 -0.982 0.000 1.445 55 W HN 0.521 nan 8.180 nan 0.000 0.560 56 L N 3.227 124.508 121.223 0.097 0.000 2.409 56 L HA 0.406 4.746 4.340 -0.000 0.000 0.272 56 L C -0.993 175.994 176.870 0.196 0.000 0.980 56 L CA -1.012 53.898 54.840 0.117 0.000 0.826 56 L CB 2.080 44.140 42.059 0.002 0.000 1.268 56 L HN 0.313 nan 8.230 nan 0.000 0.407 57 L N 4.214 125.605 121.223 0.280 0.000 2.276 57 L HA 0.547 4.887 4.340 -0.000 0.000 0.286 57 L C -0.320 176.611 176.870 0.101 0.000 1.024 57 L CA -0.294 54.647 54.840 0.170 0.000 0.826 57 L CB 1.137 43.267 42.059 0.117 0.000 1.211 57 L HN 0.550 nan 8.230 nan 0.000 0.422 58 R N 3.342 123.891 120.500 0.082 0.000 2.255 58 R HA 0.630 4.970 4.340 -0.000 0.000 0.326 58 R C -0.827 175.493 176.300 0.034 0.000 0.986 58 R CA -0.042 56.084 56.100 0.044 0.000 0.847 58 R CB 0.930 31.251 30.300 0.035 0.000 1.111 58 R HN 0.759 nan 8.270 nan 0.000 0.452 59 S N 2.047 117.745 115.700 -0.002 0.000 2.616 59 S HA 0.247 4.717 4.470 -0.000 0.000 0.277 59 S C -0.476 174.114 174.600 -0.016 0.000 1.234 59 S CA -0.662 57.529 58.200 -0.016 0.000 1.028 59 S CB 1.507 64.678 63.200 -0.048 0.000 0.988 59 S HN 0.673 nan 8.310 nan 0.000 0.522 60 S N 1.811 117.507 115.700 -0.007 0.000 2.505 60 S HA 0.425 4.895 4.470 -0.000 0.000 0.276 60 S C -0.118 174.467 174.600 -0.026 0.000 1.274 60 S CA -0.758 57.438 58.200 -0.007 0.000 1.053 60 S CB -0.431 62.773 63.200 0.006 0.000 0.919 60 S HN 0.608 nan 8.310 nan 0.000 0.490 61 V N 3.624 123.519 119.914 -0.031 0.000 2.881 61 V HA 0.635 4.755 4.120 -0.000 0.000 0.316 61 V C 0.536 176.618 176.094 -0.020 0.000 1.070 61 V CA -0.902 61.374 62.300 -0.041 0.000 0.976 61 V CB 1.656 33.437 31.823 -0.071 0.000 1.038 61 V HN 0.760 nan 8.190 nan 0.000 0.446 62 N N 1.044 119.734 118.700 -0.016 0.000 2.463 62 N HA 0.132 4.872 4.740 -0.000 0.000 0.181 62 N C -0.282 175.230 175.510 0.004 0.000 1.078 62 N CA 0.978 54.026 53.050 -0.003 0.000 0.902 62 N CB -0.073 38.414 38.487 -0.001 0.000 0.970 62 N HN 0.980 nan 8.380 nan 0.000 0.451 63 D N -0.972 119.431 120.400 0.005 0.000 2.977 63 D HA 0.118 4.758 4.640 -0.000 0.000 0.220 63 D C 0.565 176.879 176.300 0.024 0.000 1.267 63 D CA -0.589 53.422 54.000 0.018 0.000 0.884 63 D CB 0.946 41.762 40.800 0.025 0.000 1.667 63 D HN -0.114 nan 8.370 nan 0.000 0.536 64 I N 2.683 123.271 120.570 0.031 0.000 2.399 64 I HA -0.106 4.064 4.170 -0.000 0.000 0.254 64 I C 1.662 177.822 176.117 0.072 0.000 1.146 64 I CA 1.869 63.193 61.300 0.041 0.000 1.412 64 I CB 0.098 38.121 38.000 0.037 0.000 1.076 64 I HN 0.580 nan 8.210 nan 0.000 0.432 65 G N -0.331 108.520 108.800 0.085 0.000 2.471 65 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 65 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 65 G C 1.024 176.067 174.900 0.239 0.000 1.125 65 G CA 0.678 45.864 45.100 0.144 0.000 0.775 65 G HN 0.387 nan 8.290 nan 0.000 0.548 66 D N -0.112 120.354 120.400 0.110 0.000 2.339 66 D HA 0.044 4.684 4.640 -0.000 0.000 0.217 66 D C 1.539 177.725 176.300 -0.190 0.000 1.050 66 D CA 0.059 54.031 54.000 -0.046 0.000 0.856 66 D CB 0.302 41.050 40.800 -0.086 0.000 0.922 66 D HN 0.284 nan 8.370 nan 0.000 0.518 67 D N 0.617 121.007 120.400 -0.018 0.000 2.182 67 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 67 D C 2.040 178.316 176.300 -0.040 0.000 0.986 67 D CA 1.037 55.023 54.000 -0.023 0.000 0.847 67 D CB -0.059 40.769 40.800 0.046 0.000 0.942 67 D HN 0.366 nan 8.370 nan 0.000 0.467 68 W N 1.745 123.046 121.300 0.002 0.000 2.392 68 W HA -0.143 4.517 4.660 -0.000 0.000 0.279 68 W C 0.954 177.473 176.519 0.000 0.000 1.225 68 W CA 1.085 58.429 57.345 -0.001 0.000 1.233 68 W CB -0.705 28.753 29.460 -0.002 0.000 1.122 68 W HN 0.169 nan 8.180 nan 0.000 0.561 69 K N 0.338 120.129 120.400 -1.014 0.000 2.397 69 K HA 0.540 4.860 4.320 -0.000 0.000 0.202 69 K C 1.467 177.793 176.600 -0.456 0.000 1.022 69 K CA 0.569 56.249 56.287 -1.011 0.000 1.141 69 K CB 0.184 31.664 32.500 -1.700 0.000 0.857 69 K HN -0.044 nan 8.250 nan 0.000 0.514 70 A N 0.852 123.503 122.820 -0.283 0.000 2.275 70 A HA 0.129 4.449 4.320 -0.000 0.000 0.212 70 A C 0.143 177.677 177.584 -0.083 0.000 1.201 70 A CA 0.075 52.014 52.037 -0.163 0.000 0.843 70 A CB 0.154 19.083 19.000 -0.119 0.000 0.873 70 A HN 0.241 nan 8.150 nan 0.000 0.492 71 T N 1.173 115.688 114.554 -0.066 0.000 2.815 71 T HA 0.462 4.811 4.350 -0.000 0.000 0.289 71 T C -0.271 174.429 174.700 0.001 0.000 1.000 71 T CA -0.487 61.604 62.100 -0.015 0.000 0.958 71 T CB 1.208 70.072 68.868 -0.008 0.000 0.944 71 T HN 0.341 nan 8.240 nan 0.000 0.442 72 R N 1.461 121.994 120.500 0.054 0.000 2.536 72 R HA 0.801 5.140 4.340 -0.000 0.000 0.279 72 R C -0.792 175.535 176.300 0.046 0.000 1.001 72 R CA -0.842 55.310 56.100 0.088 0.000 1.027 72 R CB 1.973 32.388 30.300 0.192 0.000 1.096 72 R HN 0.396 nan 8.270 nan 0.000 0.502 73 V N 0.783 120.577 119.914 -0.200 0.000 2.962 73 V HA 0.919 5.038 4.120 -0.000 0.000 0.313 73 V C -0.463 174.981 176.094 -1.082 0.000 1.099 73 V CA -0.109 61.845 62.300 -0.576 0.000 0.971 73 V CB 2.013 33.630 31.823 -0.344 0.000 1.028 73 V HN 0.971 nan 8.190 nan 0.000 0.430 74 G N 4.132 111.876 108.800 -1.760 0.000 2.427 74 G HA2 0.506 4.466 3.960 -0.000 0.000 0.306 74 G HA3 0.506 4.466 3.960 -0.000 0.000 0.306 74 G C -1.505 172.661 174.900 -1.224 0.000 1.280 74 G CA -0.160 44.130 45.100 -1.350 0.000 0.837 74 G HN 1.463 nan 8.290 nan 0.000 0.482 75 I N -3.107 117.188 120.570 -0.458 0.000 2.910 75 I HA 0.975 5.145 4.170 -0.000 0.000 0.310 75 I C -0.666 175.627 176.117 0.293 0.000 1.043 75 I CA -1.414 59.821 61.300 -0.109 0.000 1.053 75 I CB 2.393 40.373 38.000 -0.032 0.000 1.242 75 I HN 0.560 nan 8.210 nan 0.000 0.452 76 M N 4.877 124.682 119.600 0.341 0.000 2.206 76 M HA 0.563 5.043 4.480 -0.000 0.000 0.272 76 M C -1.851 174.470 176.300 0.035 0.000 1.012 76 M CA -0.075 55.362 55.300 0.227 0.000 0.986 76 M CB 1.787 34.639 32.600 0.419 0.000 1.740 76 M HN 0.557 nan 8.290 nan 0.000 0.472 77 I N 5.221 125.748 120.570 -0.072 0.000 2.321 77 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 77 I C -1.140 174.903 176.117 -0.123 0.000 0.998 77 I CA -0.315 60.983 61.300 -0.003 0.000 1.227 77 I CB 0.780 38.817 38.000 0.062 0.000 1.368 77 I HN 0.542 nan 8.210 nan 0.000 0.466 78 F N 3.703 123.747 119.950 0.157 0.000 2.450 78 F HA 0.579 5.106 4.527 -0.000 0.000 0.332 78 F C 0.680 176.651 175.800 0.284 0.000 1.093 78 F CA -0.535 57.569 58.000 0.174 0.000 1.003 78 F CB 2.074 41.091 39.000 0.028 0.000 1.151 78 F HN 0.386 nan 8.300 nan 0.000 0.474 79 T N -0.288 114.594 114.554 0.547 0.000 2.916 79 T HA 0.586 4.935 4.350 -0.000 0.000 0.292 79 T C -0.021 174.949 174.700 0.451 0.000 1.055 79 T CA -1.255 61.162 62.100 0.529 0.000 1.009 79 T CB 1.687 70.721 68.868 0.275 0.000 1.118 79 T HN 0.483 nan 8.240 nan 0.000 0.497 97 S N 2.846 118.593 115.700 0.078 0.000 2.565 97 S HA 0.683 5.153 4.470 -0.000 0.000 0.290 97 S C 0.760 175.410 174.600 0.085 0.000 1.150 97 S CA -0.561 57.656 58.200 0.029 0.000 1.058 97 S CB 1.060 64.257 63.200 -0.004 0.000 1.032 97 S HN 0.660 nan 8.310 nan 0.000 0.510 98 L N 3.356 124.524 121.223 -0.091 0.000 2.240 98 L HA 0.135 4.474 4.340 -0.000 0.000 0.211 98 L C 1.382 178.240 176.870 -0.020 0.000 1.106 98 L CA 1.242 55.951 54.840 -0.218 0.000 0.793 98 L CB -1.067 40.555 42.059 -0.729 0.000 0.927 98 L HN 0.624 nan 8.230 nan 0.000 0.446 99 T N 0.536 115.032 114.554 -0.096 0.000 2.867 99 T HA 0.458 4.808 4.350 -0.000 0.000 0.297 99 T C 0.588 175.217 174.700 -0.118 0.000 0.989 99 T CA 0.697 62.736 62.100 -0.103 0.000 1.159 99 T CB 0.281 69.092 68.868 -0.095 0.000 0.928 99 T HN 0.581 nan 8.240 nan 0.000 0.538 100 G N 2.855 111.558 108.800 -0.161 0.000 2.270 100 G HA2 0.086 4.045 3.960 -0.000 0.000 0.268 100 G HA3 0.086 4.045 3.960 -0.000 0.000 0.268 100 G C -1.663 173.027 174.900 -0.350 0.000 1.312 100 G CA -1.091 43.834 45.100 -0.292 0.000 1.050 100 G HN 0.649 nan 8.290 nan 0.000 0.474 101 K N -0.578 119.541 120.400 -0.469 0.000 2.182 101 K HA 0.638 4.957 4.320 -0.000 0.000 0.262 101 K C -1.337 174.957 176.600 -0.511 0.000 0.957 101 K CA -0.336 55.739 56.287 -0.354 0.000 0.842 101 K CB 1.734 34.107 32.500 -0.212 0.000 1.099 101 K HN 0.479 nan 8.250 nan 0.000 0.438 102 W N 0.293 121.523 121.300 -0.117 0.000 3.032 102 W HA 0.440 5.100 4.660 -0.000 0.000 0.335 102 W C -0.136 176.416 176.519 0.055 0.000 1.154 102 W CA -0.629 56.694 57.345 -0.037 0.000 1.204 102 W CB 2.344 31.722 29.460 -0.137 0.000 1.416 102 W HN 0.363 nan 8.180 nan 0.000 0.521 103 T N 1.583 116.389 114.554 0.420 0.000 2.883 103 T HA 0.579 4.928 4.350 -0.000 0.000 0.296 103 T C -0.924 173.939 174.700 0.272 0.000 1.117 103 T CA -0.558 61.711 62.100 0.282 0.000 1.006 103 T CB 1.061 70.012 68.868 0.138 0.000 1.191 103 T HN 0.549 nan 8.240 nan 0.000 0.508 104 N N 0.673 119.449 118.700 0.127 0.000 3.038 104 N HA 0.462 5.202 4.740 -0.000 0.000 0.307 104 N C 0.114 175.642 175.510 0.029 0.000 1.441 104 N CA -0.730 52.321 53.050 0.002 0.000 0.772 104 N CB 0.353 38.714 38.487 -0.209 0.000 1.651 104 N HN 0.337 nan 8.380 nan 0.000 0.593 105 D N -0.317 120.092 120.400 0.015 0.000 2.178 105 D HA -0.027 4.613 4.640 -0.000 0.000 0.202 105 D C 1.524 177.848 176.300 0.039 0.000 0.974 105 D CA 0.933 54.952 54.000 0.032 0.000 0.841 105 D CB -0.042 40.777 40.800 0.032 0.000 0.953 105 D HN 0.425 nan 8.370 nan 0.000 0.478 106 L N -0.374 120.875 121.223 0.044 0.000 2.291 106 L HA 0.024 4.364 4.340 -0.000 0.000 0.214 106 L C 1.762 178.665 176.870 0.055 0.000 1.120 106 L CA 0.922 55.794 54.840 0.054 0.000 0.799 106 L CB -0.176 41.924 42.059 0.069 0.000 0.925 106 L HN 0.184 nan 8.230 nan 0.000 0.446 107 G N -1.230 107.605 108.800 0.057 0.000 2.179 107 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 107 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 107 G C 0.315 175.256 174.900 0.068 0.000 0.990 107 G CA 0.113 45.246 45.100 0.056 0.000 0.646 107 G HN 0.267 nan 8.290 nan 0.000 0.517 108 S N 0.661 116.416 115.700 0.092 0.000 2.593 108 S HA 0.589 5.059 4.470 -0.000 0.000 0.269 108 S C 0.121 174.744 174.600 0.038 0.000 1.334 108 S CA -0.122 58.138 58.200 0.100 0.000 1.015 108 S CB 0.981 64.310 63.200 0.216 0.000 0.912 108 S HN 0.439 nan 8.310 nan 0.000 0.541 109 N N 1.251 119.903 118.700 -0.080 0.000 2.310 109 N HA 0.449 5.189 4.740 -0.000 0.000 0.292 109 N C -1.172 174.156 175.510 -0.304 0.000 1.049 109 N CA -0.397 52.595 53.050 -0.097 0.000 0.849 109 N CB 1.909 40.374 38.487 -0.036 0.000 1.532 109 N HN 0.654 nan 8.380 nan 0.000 0.479 110 M N 1.090 120.541 119.600 -0.248 0.000 2.457 110 M HA 0.522 5.001 4.480 -0.000 0.000 0.300 110 M C -1.148 175.068 176.300 -0.140 0.000 1.141 110 M CA -0.433 54.666 55.300 -0.335 0.000 0.901 110 M CB 2.182 34.438 32.600 -0.575 0.000 1.687 110 M HN 0.504 nan 8.290 nan 0.000 0.449 111 T N 3.143 117.612 114.554 -0.141 0.000 2.848 111 T HA 0.660 5.010 4.350 -0.000 0.000 0.285 111 T C -0.855 173.768 174.700 -0.128 0.000 0.995 111 T CA -0.667 61.371 62.100 -0.103 0.000 0.970 111 T CB 0.891 69.704 68.868 -0.092 0.000 0.976 111 T HN 0.670 nan 8.240 nan 0.000 0.441 112 I N 3.208 123.702 120.570 -0.125 0.000 2.412 112 I HA 0.553 4.723 4.170 -0.000 0.000 0.296 112 I C 1.338 177.390 176.117 -0.108 0.000 0.987 112 I CA -1.047 60.148 61.300 -0.175 0.000 1.180 112 I CB 1.789 39.562 38.000 -0.379 0.000 1.340 112 I HN 0.936 nan 8.210 nan 0.000 0.455 113 G N 3.514 112.288 108.800 -0.044 0.000 2.516 113 G HA2 0.495 4.455 3.960 -0.000 0.000 0.276 113 G HA3 0.495 4.455 3.960 -0.000 0.000 0.276 113 G C -0.056 174.834 174.900 -0.015 0.000 1.390 113 G CA -0.395 44.695 45.100 -0.017 0.000 1.050 113 G HN 0.766 nan 8.290 nan 0.000 0.519 114 A N -1.550 121.272 122.820 0.003 0.000 2.445 114 A HA 0.469 4.788 4.320 -0.000 0.000 0.242 114 A C 0.038 177.654 177.584 0.055 0.000 1.075 114 A CA -0.176 51.865 52.037 0.007 0.000 0.777 114 A CB 0.412 19.415 19.000 0.005 0.000 1.013 114 A HN 0.777 nan 8.150 nan 0.000 0.493 115 V N 4.145 124.086 119.914 0.045 0.000 2.383 115 V HA 0.203 4.323 4.120 -0.000 0.000 0.275 115 V C 0.411 176.548 176.094 0.072 0.000 1.036 115 V CA -0.729 61.632 62.300 0.102 0.000 0.889 115 V CB 0.585 32.454 31.823 0.076 0.000 0.985 115 V HN 1.077 nan 8.190 nan 0.000 0.459 116 N N 3.616 122.363 118.700 0.079 0.000 2.327 116 N HA 0.084 4.824 4.740 -0.000 0.000 0.257 116 N C 1.377 176.914 175.510 0.045 0.000 1.281 116 N CA 0.040 53.119 53.050 0.048 0.000 0.942 116 N CB 0.250 38.759 38.487 0.036 0.000 1.199 116 N HN 0.495 nan 8.380 nan 0.000 0.532 117 S N -0.742 114.976 115.700 0.031 0.000 2.419 117 S HA -0.169 4.300 4.470 -0.000 0.000 0.235 117 S C 1.335 175.954 174.600 0.032 0.000 1.019 117 S CA 0.863 59.080 58.200 0.027 0.000 0.982 117 S CB -0.436 62.775 63.200 0.019 0.000 0.789 117 S HN 0.639 nan 8.310 nan 0.000 0.490 118 R N 0.722 121.242 120.500 0.034 0.000 2.359 118 R HA 0.323 4.663 4.340 -0.000 0.000 0.231 118 R C 1.500 177.828 176.300 0.047 0.000 0.913 118 R CA 0.394 56.514 56.100 0.033 0.000 1.075 118 R CB 0.025 30.338 30.300 0.023 0.000 1.087 118 R HN 0.581 nan 8.270 nan 0.000 0.515 119 G N 1.135 109.977 108.800 0.070 0.000 2.176 119 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.253 119 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.253 119 G C -0.221 174.766 174.900 0.146 0.000 0.979 119 G CA -0.184 44.984 45.100 0.113 0.000 0.641 119 G HN 0.401 nan 8.290 nan 0.000 0.530 120 E N 0.031 120.279 120.200 0.079 0.000 2.338 120 E HA 0.576 4.926 4.350 -0.000 0.000 0.272 120 E C 0.076 176.730 176.600 0.090 0.000 1.029 120 E CA -0.124 56.279 56.400 0.005 0.000 0.872 120 E CB 0.530 30.226 29.700 -0.007 0.000 1.015 120 E HN 0.634 nan 8.360 nan 0.000 0.417 121 F N -1.097 118.872 119.950 0.031 0.000 2.643 121 F HA 0.679 5.206 4.527 -0.000 0.000 0.314 121 F C -0.546 175.265 175.800 0.018 0.000 1.096 121 F CA -1.064 56.934 58.000 -0.004 0.000 0.953 121 F CB 1.283 40.252 39.000 -0.052 0.000 1.345 121 F HN 0.312 nan 8.300 nan 0.000 0.468 122 T N -1.382 113.293 114.554 0.200 0.000 2.916 122 T HA 0.968 5.318 4.350 -0.000 0.000 0.292 122 T C -0.481 174.293 174.700 0.124 0.000 1.064 122 T CA -0.309 61.864 62.100 0.122 0.000 1.011 122 T CB 1.588 70.469 68.868 0.022 0.000 1.152 122 T HN 1.647 nan 8.240 nan 0.000 0.510 123 G N 0.148 108.971 108.800 0.038 0.000 2.650 123 G HA2 0.690 4.650 3.960 -0.000 0.000 0.310 123 G HA3 0.690 4.650 3.960 -0.000 0.000 0.310 123 G C -0.878 173.997 174.900 -0.042 0.000 1.270 123 G CA -0.213 44.868 45.100 -0.032 0.000 0.810 123 G HN 1.325 nan 8.290 nan 0.000 0.493 124 T N -2.805 111.716 114.554 -0.055 0.000 2.893 124 T HA 0.683 5.032 4.350 -0.000 0.000 0.291 124 T C -1.703 173.003 174.700 0.009 0.000 1.028 124 T CA -0.622 61.471 62.100 -0.011 0.000 0.995 124 T CB 2.252 71.121 68.868 0.002 0.000 1.051 124 T HN 0.694 nan 8.240 nan 0.000 0.470 125 Y N 1.847 122.120 120.300 -0.045 0.000 2.326 125 Y HA 0.596 5.146 4.550 -0.000 0.000 0.329 125 Y C -0.762 175.228 175.900 0.149 0.000 0.973 125 Y CA -1.298 56.816 58.100 0.024 0.000 1.162 125 Y CB 1.126 39.575 38.460 -0.018 0.000 1.147 125 Y HN 0.680 nan 8.280 nan 0.000 0.456 126 I N 5.692 126.355 120.570 0.155 0.000 2.291 126 I HA 0.151 4.321 4.170 -0.000 0.000 0.290 126 I C 0.344 176.651 176.117 0.316 0.000 1.050 126 I CA -0.345 61.091 61.300 0.227 0.000 1.245 126 I CB 1.139 39.199 38.000 0.100 0.000 1.405 126 I HN 0.528 nan 8.210 nan 0.000 0.478 127 T N 4.450 119.302 114.554 0.496 0.000 2.869 127 T HA 0.425 4.775 4.350 -0.000 0.000 0.295 127 T C 0.879 175.690 174.700 0.185 0.000 0.987 127 T CA -0.204 62.140 62.100 0.406 0.000 1.109 127 T CB 1.265 70.289 68.868 0.259 0.000 0.932 127 T HN 0.736 nan 8.240 nan 0.000 0.518 128 A N 4.230 127.133 122.820 0.139 0.000 2.252 128 A HA 0.489 4.809 4.320 -0.000 0.000 0.213 128 A C 0.582 178.187 177.584 0.036 0.000 1.188 128 A CA 0.346 52.430 52.037 0.078 0.000 0.863 128 A CB 0.100 19.144 19.000 0.074 0.000 0.893 128 A HN 0.862 nan 8.150 nan 0.000 0.495 129 V N -4.304 115.617 119.914 0.012 0.000 3.102 129 V HA 0.905 5.025 4.120 -0.000 0.000 0.312 129 V C -0.381 175.642 176.094 -0.119 0.000 1.135 129 V CA -0.029 62.248 62.300 -0.039 0.000 1.022 129 V CB 1.273 33.080 31.823 -0.028 0.000 1.056 129 V HN 0.185 nan 8.190 nan 0.000 0.436 130 T N 0.000 114.479 114.554 -0.125 0.000 3.816 130 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 130 T CA 0.000 61.990 62.100 -0.183 0.000 1.349 130 T CB 0.000 68.776 68.868 -0.152 0.000 0.612 130 T HN 0.000 nan 8.240 nan 0.000 0.658