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 1r75_1_A DATA FIRST_RESID 12 DATA SEQUENCE VTFKNGKPTV KGTKTYPMFS NILYRIADTE ARRWAFYNDS KELIIHVAVL DATA SEQUENCE FDYDSQIVPL GDTTAFRIXX XXXXXXXXXG KYLCEVDVRP LETQMFVEGS DATA SEQUENCE VTGWRVDTLE ARTAEDERGY R 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 175.730 176.094 -0.606 0.000 1.182 12 V CA 0.000 62.080 62.300 -0.367 0.000 1.235 12 V CB 0.000 31.729 31.823 -0.157 0.000 1.184 13 T N 2.767 117.045 114.554 -0.461 0.000 2.779 13 T HA 0.696 5.056 4.350 0.016 0.000 0.280 13 T C -1.123 173.344 174.700 -0.388 0.000 0.987 13 T CA 0.083 61.933 62.100 -0.417 0.000 0.966 13 T CB 0.736 69.507 68.868 -0.163 0.000 0.933 13 T HN 0.098 nan 8.240 nan 0.000 0.442 14 F N 2.456 122.362 119.950 -0.073 0.000 2.404 14 F HA 0.428 4.964 4.527 0.016 0.000 0.345 14 F C 1.615 177.435 175.800 0.033 0.000 1.110 14 F CA -1.212 56.774 58.000 -0.024 0.000 1.130 14 F CB 1.073 40.031 39.000 -0.070 0.000 1.129 14 F HN 0.457 nan 8.300 nan 0.000 0.500 15 K N 1.347 121.906 120.400 0.266 0.000 2.098 15 K HA 0.027 4.356 4.320 0.016 0.000 0.203 15 K C 0.579 177.272 176.600 0.156 0.000 1.051 15 K CA 0.952 57.340 56.287 0.168 0.000 0.957 15 K CB 0.142 32.727 32.500 0.142 0.000 0.738 15 K HN 0.477 nan 8.250 nan 0.000 0.447 16 N N -0.229 118.583 118.700 0.187 0.000 2.171 16 N HA 0.122 4.872 4.740 0.016 0.000 0.212 16 N C 0.288 175.882 175.510 0.140 0.000 1.184 16 N CA 0.302 53.435 53.050 0.139 0.000 0.888 16 N CB 1.953 40.510 38.487 0.116 0.000 1.038 16 N HN 0.212 nan 8.380 nan 0.000 0.517 17 G N 0.356 109.258 108.800 0.170 0.000 2.321 17 G HA2 0.354 4.323 3.960 0.016 0.000 0.296 17 G HA3 0.354 4.323 3.960 0.016 0.000 0.296 17 G C -1.946 172.915 174.900 -0.065 0.000 1.287 17 G CA -0.773 44.392 45.100 0.109 0.000 0.846 17 G HN 0.117 nan 8.290 nan 0.000 0.508 18 K N -0.556 119.658 120.400 -0.310 0.000 2.508 18 K HA 0.708 5.037 4.320 0.016 0.000 0.260 18 K C -3.156 172.833 176.600 -1.019 0.000 0.949 18 K CA -1.810 53.997 56.287 -0.801 0.000 0.834 18 K CB 2.566 34.855 32.500 -0.352 0.000 1.365 18 K HN 0.319 nan 8.250 nan 0.000 0.437 19 P HA -0.015 nan 4.420 nan 0.000 0.269 19 P C 0.401 177.504 177.300 -0.328 0.000 1.217 19 P CA -0.262 62.382 63.100 -0.759 0.000 0.783 19 P CB 0.473 31.806 31.700 -0.612 0.000 0.898 20 T N -2.861 111.601 114.554 -0.152 0.000 3.100 20 T HA 0.214 4.574 4.350 0.016 0.000 0.253 20 T C 0.601 175.263 174.700 -0.065 0.000 1.118 20 T CA 0.050 62.099 62.100 -0.084 0.000 1.058 20 T CB -0.593 68.257 68.868 -0.030 0.000 0.953 20 T HN 0.329 nan 8.240 nan 0.000 0.515 21 V N -1.931 117.941 119.914 -0.070 0.000 2.876 21 V HA 0.785 4.914 4.120 0.016 0.000 0.312 21 V C -1.466 174.599 176.094 -0.047 0.000 1.085 21 V CA -1.693 60.582 62.300 -0.041 0.000 0.945 21 V CB 2.141 33.957 31.823 -0.012 0.000 1.017 21 V HN 0.028 nan 8.190 nan 0.000 0.428 22 K N 2.648 123.032 120.400 -0.027 0.000 2.235 22 K HA 0.758 5.087 4.320 0.016 0.000 0.266 22 K C 0.473 177.072 176.600 -0.001 0.000 0.980 22 K CA 0.242 56.520 56.287 -0.015 0.000 0.849 22 K CB 1.855 34.346 32.500 -0.014 0.000 1.098 22 K HN 1.071 nan 8.250 nan 0.000 0.445 23 G N 0.022 108.827 108.800 0.008 0.000 2.773 23 G HA2 0.106 4.075 3.960 0.016 0.000 0.186 23 G HA3 0.106 4.075 3.960 0.016 0.000 0.186 23 G C 0.647 175.554 174.900 0.013 0.000 1.411 23 G CA -0.141 44.972 45.100 0.021 0.000 1.054 23 G HN 0.595 nan 8.290 nan 0.000 0.579 24 T N -3.092 111.475 114.554 0.021 0.000 3.023 24 T HA 0.314 4.673 4.350 0.016 0.000 0.249 24 T C 0.635 175.321 174.700 -0.023 0.000 1.050 24 T CA 0.485 62.589 62.100 0.008 0.000 1.088 24 T CB 0.247 69.131 68.868 0.027 0.000 0.946 24 T HN 0.297 nan 8.240 nan 0.000 0.480 25 K N 0.793 121.176 120.400 -0.028 0.000 2.498 25 K HA 0.607 4.937 4.320 0.016 0.000 0.254 25 K C -1.649 174.848 176.600 -0.171 0.000 0.933 25 K CA -0.327 55.863 56.287 -0.161 0.000 0.806 25 K CB 2.439 34.802 32.500 -0.228 0.000 1.301 25 K HN -0.015 nan 8.250 nan 0.000 0.432 26 T N 2.959 117.351 114.554 -0.269 0.000 2.824 26 T HA 0.475 4.834 4.350 0.016 0.000 0.282 26 T C -1.441 173.149 174.700 -0.183 0.000 0.993 26 T CA -0.416 61.643 62.100 -0.068 0.000 0.967 26 T CB 0.342 69.246 68.868 0.060 0.000 0.960 26 T HN 0.332 nan 8.240 nan 0.000 0.441 27 Y N 3.739 124.124 120.300 0.143 0.000 2.326 27 Y HA 0.391 4.951 4.550 0.016 0.000 0.329 27 Y C -2.210 173.779 175.900 0.148 0.000 0.973 27 Y CA -2.615 55.554 58.100 0.115 0.000 1.162 27 Y CB 1.674 40.152 38.460 0.031 0.000 1.147 27 Y HN 0.413 nan 8.280 nan 0.000 0.456 28 P HA 0.222 nan 4.420 nan 0.000 0.274 28 P C -0.276 177.003 177.300 -0.035 0.000 1.231 28 P CA -0.023 63.016 63.100 -0.103 0.000 0.790 28 P CB 1.663 33.314 31.700 -0.082 0.000 0.951 29 M N 0.407 119.939 119.600 -0.112 0.000 2.086 29 M HA 0.202 4.691 4.480 0.016 0.000 0.301 29 M C -0.099 176.252 176.300 0.085 0.000 1.034 29 M CA 0.353 55.667 55.300 0.023 0.000 1.122 29 M CB 0.926 33.567 32.600 0.068 0.000 1.969 29 M HN 0.179 nan 8.290 nan 0.000 0.670 30 F N 1.219 121.082 119.950 -0.144 0.000 2.710 30 F HA 0.464 5.001 4.527 0.016 0.000 0.345 30 F C 0.433 176.174 175.800 -0.097 0.000 1.362 30 F CA -0.490 57.444 58.000 -0.110 0.000 1.175 30 F CB 0.642 39.566 39.000 -0.126 0.000 1.561 30 F HN 0.005 nan 8.300 nan 0.000 0.593 31 S N 3.635 119.207 115.700 -0.215 0.000 3.706 31 S HA -0.274 4.205 4.470 0.016 0.000 0.363 31 S C 0.473 175.005 174.600 -0.113 0.000 0.999 31 S CA 0.995 59.081 58.200 -0.189 0.000 1.143 31 S CB -1.562 61.471 63.200 -0.279 0.000 0.902 31 S HN 0.910 nan 8.310 nan 0.000 0.476 32 N N -1.463 117.167 118.700 -0.117 0.000 2.708 32 N HA -0.232 4.517 4.740 0.016 0.000 0.249 32 N C 0.564 176.028 175.510 -0.076 0.000 1.097 32 N CA 1.539 54.498 53.050 -0.153 0.000 0.710 32 N CB -1.526 36.958 38.487 -0.006 0.000 1.032 32 N HN 0.694 nan 8.380 nan 0.000 0.551 33 I N -0.979 119.565 120.570 -0.043 0.000 3.172 33 I HA 0.064 4.244 4.170 0.016 0.000 0.278 33 I C 0.834 176.962 176.117 0.019 0.000 1.174 33 I CA 0.192 61.535 61.300 0.072 0.000 1.445 33 I CB 0.243 38.346 38.000 0.171 0.000 1.175 33 I HN 0.037 nan 8.210 nan 0.000 0.447 34 L N 0.513 121.699 121.223 -0.062 0.000 2.307 34 L HA 0.415 4.764 4.340 0.016 0.000 0.284 34 L C -1.439 175.330 176.870 -0.167 0.000 1.023 34 L CA -0.319 54.485 54.840 -0.060 0.000 0.810 34 L CB 0.668 42.661 42.059 -0.109 0.000 1.231 34 L HN -0.054 nan 8.230 nan 0.000 0.423 35 Y N 3.860 124.302 120.300 0.236 0.000 2.364 35 Y HA 0.531 5.083 4.550 0.004 0.000 0.340 35 Y C 0.056 176.143 175.900 0.311 0.000 0.975 35 Y CA -0.600 57.682 58.100 0.305 0.000 1.089 35 Y CB 1.484 40.195 38.460 0.418 0.000 1.192 35 Y HN 0.498 nan 8.280 nan 0.000 0.454 36 R N 3.887 124.583 120.500 0.328 0.000 2.265 36 R HA 0.563 4.912 4.340 0.016 0.000 0.314 36 R C -1.499 174.817 176.300 0.028 0.000 1.053 36 R CA -0.263 55.828 56.100 -0.016 0.000 0.931 36 R CB 0.253 30.404 30.300 -0.248 0.000 1.024 36 R HN 0.748 nan 8.270 nan 0.000 0.457 37 I N 4.255 124.775 120.570 -0.084 0.000 2.354 37 I HA 0.353 4.532 4.170 0.016 0.000 0.286 37 I C -0.179 175.899 176.117 -0.064 0.000 1.007 37 I CA -0.459 60.843 61.300 0.003 0.000 1.167 37 I CB 1.891 39.909 38.000 0.031 0.000 1.320 37 I HN 0.655 nan 8.210 nan 0.000 0.458 38 A N 4.856 127.672 122.820 -0.007 0.000 2.317 38 A HA 0.567 4.897 4.320 0.016 0.000 0.327 38 A C -0.872 176.777 177.584 0.109 0.000 1.178 38 A CA -0.454 51.605 52.037 0.037 0.000 0.817 38 A CB 0.907 19.928 19.000 0.036 0.000 1.189 38 A HN 0.652 nan 8.150 nan 0.000 0.489 39 D N 2.260 122.747 120.400 0.144 0.000 2.462 39 D HA 0.247 4.897 4.640 0.016 0.000 0.245 39 D C 1.308 177.670 176.300 0.103 0.000 1.122 39 D CA 0.334 54.392 54.000 0.096 0.000 0.864 39 D CB 1.520 42.360 40.800 0.066 0.000 1.098 39 D HN 0.538 nan 8.370 nan 0.000 0.541 40 T N 0.991 115.600 114.554 0.092 0.000 2.857 40 T HA -0.165 4.194 4.350 0.016 0.000 0.266 40 T C 1.495 176.225 174.700 0.050 0.000 1.048 40 T CA 1.187 63.337 62.100 0.084 0.000 1.139 40 T CB 0.036 68.953 68.868 0.081 0.000 0.874 40 T HN 0.397 nan 8.240 nan 0.000 0.455 41 E N 1.971 122.193 120.200 0.037 0.000 2.072 41 E HA 0.046 4.405 4.350 0.016 0.000 0.191 41 E C 2.118 178.725 176.600 0.012 0.000 0.985 41 E CA 1.211 57.623 56.400 0.020 0.000 0.801 41 E CB -0.661 29.047 29.700 0.015 0.000 0.750 41 E HN 0.646 nan 8.360 nan 0.000 0.452 42 A N 0.137 122.967 122.820 0.017 0.000 2.218 42 A HA 0.179 4.508 4.320 0.016 0.000 0.209 42 A C 0.476 178.055 177.584 -0.007 0.000 1.168 42 A CA 0.410 52.449 52.037 0.003 0.000 0.804 42 A CB -0.202 18.804 19.000 0.009 0.000 0.834 42 A HN 0.271 nan 8.150 nan 0.000 0.482 43 R N -1.233 119.272 120.500 0.008 0.000 3.264 43 R HA -0.168 4.181 4.340 0.016 0.000 0.251 43 R C -0.085 176.191 176.300 -0.039 0.000 0.971 43 R CA 1.074 57.168 56.100 -0.010 0.000 0.658 43 R CB -1.626 28.643 30.300 -0.052 0.000 1.095 43 R HN 0.680 nan 8.270 nan 0.000 0.443 44 R N 0.371 120.900 120.500 0.048 0.000 2.673 44 R HA 0.446 4.796 4.340 0.016 0.000 0.281 44 R C -1.352 175.116 176.300 0.281 0.000 0.991 44 R CA -0.696 55.439 56.100 0.058 0.000 0.896 44 R CB 1.200 31.524 30.300 0.040 0.000 1.201 44 R HN 0.066 nan 8.270 nan 0.000 0.457 45 W N 1.882 123.135 121.300 -0.079 0.000 2.666 45 W HA 0.758 5.430 4.660 0.020 0.000 0.334 45 W C -0.627 175.824 176.519 -0.112 0.000 1.051 45 W CA -0.763 56.512 57.345 -0.116 0.000 1.224 45 W CB 2.023 31.405 29.460 -0.130 0.000 1.405 45 W HN 0.698 nan 8.180 nan 0.000 0.513 46 A N 2.224 125.046 122.820 0.004 0.000 2.515 46 A HA 0.907 5.236 4.320 0.016 0.000 0.296 46 A C -2.078 175.307 177.584 -0.331 0.000 1.094 46 A CA -0.594 51.406 52.037 -0.060 0.000 0.718 46 A CB 1.191 20.217 19.000 0.043 0.000 1.307 46 A HN 0.320 nan 8.150 nan 0.000 0.408 47 F N 0.180 120.182 119.950 0.086 0.000 2.508 47 F HA 0.583 5.117 4.527 0.013 0.000 0.325 47 F C -0.555 175.315 175.800 0.118 0.000 1.090 47 F CA -0.371 57.653 58.000 0.041 0.000 0.945 47 F CB 1.947 40.889 39.000 -0.096 0.000 1.156 47 F HN 0.576 nan 8.300 nan 0.000 0.463 48 Y N 3.316 123.760 120.300 0.240 0.000 2.376 48 Y HA 0.468 5.023 4.550 0.009 0.000 0.340 48 Y C -0.997 175.005 175.900 0.171 0.000 0.965 48 Y CA -1.313 56.856 58.100 0.115 0.000 1.078 48 Y CB 1.246 39.677 38.460 -0.048 0.000 1.193 48 Y HN 0.577 nan 8.280 nan 0.000 0.452 49 N N 4.502 122.809 118.700 -0.654 0.000 2.501 49 N HA 0.115 4.864 4.740 0.016 0.000 0.245 49 N C -0.514 174.486 175.510 -0.851 0.000 0.974 49 N CA -0.188 52.564 53.050 -0.496 0.000 0.941 49 N CB 1.032 39.374 38.487 -0.242 0.000 1.122 49 N HN 0.866 nan 8.380 nan 0.000 0.507 50 D N 1.198 121.272 120.400 -0.542 0.000 2.328 50 D HA 0.033 4.682 4.640 0.016 0.000 0.226 50 D C -0.103 176.193 176.300 -0.007 0.000 1.066 50 D CA 0.237 54.115 54.000 -0.203 0.000 0.861 50 D CB 0.254 41.227 40.800 0.287 0.000 0.912 50 D HN 0.373 nan 8.370 nan 0.000 0.521 51 S N -0.380 115.297 115.700 -0.039 0.000 2.584 51 S HA 0.157 4.636 4.470 0.016 0.000 0.273 51 S C 1.166 175.766 174.600 -0.000 0.000 1.311 51 S CA -0.439 57.766 58.200 0.008 0.000 1.034 51 S CB 0.915 64.125 63.200 0.017 0.000 0.939 51 S HN 0.083 nan 8.310 nan 0.000 0.513 52 K N 1.968 122.381 120.400 0.022 0.000 2.305 52 K HA 0.070 4.399 4.320 0.016 0.000 0.199 52 K C 0.988 177.598 176.600 0.017 0.000 1.047 52 K CA 0.743 57.044 56.287 0.022 0.000 0.976 52 K CB 0.181 32.699 32.500 0.030 0.000 0.765 52 K HN 0.702 nan 8.250 nan 0.000 0.474 53 E N 0.093 120.304 120.200 0.018 0.000 2.514 53 E HA 0.159 4.519 4.350 0.016 0.000 0.215 53 E C 0.057 176.667 176.600 0.018 0.000 0.946 53 E CA -0.056 56.355 56.400 0.018 0.000 1.038 53 E CB 0.631 30.342 29.700 0.019 0.000 1.069 53 E HN 0.076 nan 8.360 nan 0.000 0.503 54 L N 2.006 123.239 121.223 0.017 0.000 2.334 54 L HA 0.540 4.889 4.340 0.016 0.000 0.276 54 L C -0.339 176.529 176.870 -0.003 0.000 1.014 54 L CA -1.002 53.851 54.840 0.020 0.000 0.815 54 L CB 2.363 44.452 42.059 0.049 0.000 1.268 54 L HN 0.054 nan 8.230 nan 0.000 0.428 55 I N 3.415 123.982 120.570 -0.006 0.000 2.359 55 I HA 0.439 4.618 4.170 0.016 0.000 0.294 55 I C -0.766 175.319 176.117 -0.054 0.000 0.987 55 I CA -0.392 60.894 61.300 -0.024 0.000 1.225 55 I CB 1.075 39.071 38.000 -0.007 0.000 1.366 55 I HN 0.494 nan 8.210 nan 0.000 0.466 56 I N 7.397 127.903 120.570 -0.106 0.000 2.404 56 I HA 0.312 4.491 4.170 0.016 0.000 0.293 56 I C -0.370 175.645 176.117 -0.171 0.000 0.992 56 I CA -0.617 60.547 61.300 -0.227 0.000 1.149 56 I CB 1.400 39.182 38.000 -0.364 0.000 1.315 56 I HN 0.553 nan 8.210 nan 0.000 0.446 57 H N 6.587 125.496 119.070 -0.267 0.000 2.476 57 H HA 0.571 5.136 4.556 0.015 0.000 0.328 57 H C -1.734 173.432 175.328 -0.270 0.000 1.073 57 H CA -0.569 55.361 56.048 -0.198 0.000 1.229 57 H CB 2.168 31.864 29.762 -0.110 0.000 1.432 57 H HN 0.406 nan 8.280 nan 0.000 0.477 58 V N 4.664 124.133 119.914 -0.742 0.000 2.588 58 V HA 0.739 4.868 4.120 0.016 0.000 0.304 58 V C -1.215 174.549 176.094 -0.551 0.000 1.042 58 V CA -0.215 61.669 62.300 -0.694 0.000 0.877 58 V CB 1.199 32.469 31.823 -0.921 0.000 0.996 58 V HN 0.933 nan 8.190 nan 0.000 0.425 59 A N 5.793 128.417 122.820 -0.327 0.000 2.371 59 A HA 0.909 5.238 4.320 0.016 0.000 0.311 59 A C -1.378 176.262 177.584 0.094 0.000 1.068 59 A CA -0.553 51.472 52.037 -0.020 0.000 0.744 59 A CB 2.101 21.115 19.000 0.024 0.000 1.239 59 A HN 1.060 nan 8.150 nan 0.000 0.435 60 V N 2.725 122.797 119.914 0.263 0.000 2.656 60 V HA 0.457 4.586 4.120 0.016 0.000 0.307 60 V C -0.589 175.549 176.094 0.073 0.000 1.051 60 V CA -0.370 62.030 62.300 0.166 0.000 0.893 60 V CB 1.707 33.661 31.823 0.218 0.000 0.999 60 V HN 0.789 nan 8.190 nan 0.000 0.426 61 L N 4.691 125.916 121.223 0.003 0.000 2.287 61 L HA 0.596 4.946 4.340 0.016 0.000 0.287 61 L C -1.079 175.804 176.870 0.021 0.000 1.022 61 L CA -0.096 54.795 54.840 0.086 0.000 0.814 61 L CB 1.196 43.314 42.059 0.099 0.000 1.217 61 L HN 0.473 nan 8.230 nan 0.000 0.420 62 F N 0.992 121.104 119.950 0.270 0.000 2.443 62 F HA 0.329 4.865 4.527 0.015 0.000 0.335 62 F C 0.558 176.508 175.800 0.250 0.000 1.104 62 F CA -0.906 57.260 58.000 0.277 0.000 1.013 62 F CB 1.213 40.345 39.000 0.220 0.000 1.136 62 F HN 0.404 nan 8.300 nan 0.000 0.470 63 D N 1.075 121.711 120.400 0.395 0.000 2.368 63 D HA -0.073 4.576 4.640 0.016 0.000 0.240 63 D C 1.022 177.466 176.300 0.241 0.000 1.169 63 D CA 0.093 54.257 54.000 0.274 0.000 0.906 63 D CB 0.382 41.311 40.800 0.216 0.000 1.187 63 D HN 0.648 nan 8.370 nan 0.000 0.435 64 Y N 0.106 120.465 120.300 0.098 0.000 2.333 64 Y HA -0.152 4.408 4.550 0.016 0.000 0.290 64 Y C 1.239 177.267 175.900 0.213 0.000 1.144 64 Y CA 1.296 59.418 58.100 0.037 0.000 1.228 64 Y CB -0.313 38.132 38.460 -0.025 0.000 0.985 64 Y HN 0.215 nan 8.280 nan 0.000 0.542 65 D N -0.247 119.671 120.400 -0.803 0.000 2.340 65 D HA 0.041 4.690 4.640 0.016 0.000 0.220 65 D C 0.178 176.359 176.300 -0.199 0.000 1.039 65 D CA 0.103 53.745 54.000 -0.596 0.000 0.866 65 D CB -0.395 39.899 40.800 -0.842 0.000 0.913 65 D HN 0.229 nan 8.370 nan 0.000 0.523 66 S N 0.357 116.027 115.700 -0.050 0.000 2.560 66 S HA 0.118 4.598 4.470 0.016 0.000 0.284 66 S C 0.178 174.652 174.600 -0.209 0.000 1.327 66 S CA -0.226 57.921 58.200 -0.088 0.000 1.055 66 S CB 0.768 63.947 63.200 -0.036 0.000 0.868 66 S HN 0.220 nan 8.310 nan 0.000 0.506 67 Q N 2.134 121.769 119.800 -0.275 0.000 2.674 67 Q HA 0.475 4.824 4.340 0.016 0.000 0.249 67 Q C -0.638 175.129 176.000 -0.388 0.000 1.011 67 Q CA -0.134 55.485 55.803 -0.308 0.000 0.734 67 Q CB 0.432 29.053 28.738 -0.195 0.000 1.201 67 Q HN 0.676 nan 8.270 nan 0.000 0.498 68 I N -1.589 118.658 120.570 -0.539 0.000 2.785 68 I HA 0.836 5.015 4.170 0.016 0.000 0.302 68 I C -0.202 175.606 176.117 -0.515 0.000 1.069 68 I CA -1.533 59.421 61.300 -0.576 0.000 1.045 68 I CB 1.832 39.329 38.000 -0.839 0.000 1.236 68 I HN 0.078 nan 8.210 nan 0.000 0.429 69 V N 0.673 120.329 119.914 -0.429 0.000 2.715 69 V HA 0.748 4.877 4.120 0.016 0.000 0.310 69 V C -2.669 173.202 176.094 -0.371 0.000 1.054 69 V CA -2.029 60.058 62.300 -0.354 0.000 0.928 69 V CB 1.415 33.090 31.823 -0.248 0.000 1.007 69 V HN 0.755 nan 8.190 nan 0.000 0.437 70 P HA 0.380 nan 4.420 nan 0.000 0.275 70 P C -0.897 176.280 177.300 -0.205 0.000 1.228 70 P CA -0.246 62.669 63.100 -0.309 0.000 0.786 70 P CB 1.337 32.883 31.700 -0.257 0.000 0.927 71 L N 1.373 122.502 121.223 -0.157 0.000 2.334 71 L HA 0.556 4.905 4.340 0.016 0.000 0.272 71 L C 1.468 178.328 176.870 -0.017 0.000 1.020 71 L CA -0.109 54.688 54.840 -0.073 0.000 0.812 71 L CB 1.165 43.201 42.059 -0.039 0.000 1.264 71 L HN 0.753 nan 8.230 nan 0.000 0.439 72 G N 1.699 110.495 108.800 -0.006 0.000 2.556 72 G HA2 -0.290 3.679 3.960 0.016 0.000 0.283 72 G HA3 -0.290 3.679 3.960 0.016 0.000 0.283 72 G C 0.237 175.153 174.900 0.026 0.000 1.177 72 G CA 0.325 45.439 45.100 0.024 0.000 0.978 72 G HN 0.690 nan 8.290 nan 0.000 0.554 73 D N 1.600 122.034 120.400 0.057 0.000 2.328 73 D HA 0.223 4.873 4.640 0.016 0.000 0.221 73 D C 1.131 177.478 176.300 0.079 0.000 1.072 73 D CA 0.873 54.909 54.000 0.060 0.000 0.850 73 D CB -0.084 40.760 40.800 0.074 0.000 0.922 73 D HN 0.379 nan 8.370 nan 0.000 0.516 74 T N 1.209 115.814 114.554 0.085 0.000 2.916 74 T HA 0.200 4.560 4.350 0.016 0.000 0.303 74 T C 0.750 175.451 174.700 0.001 0.000 1.025 74 T CA 0.060 62.218 62.100 0.098 0.000 1.142 74 T CB 0.919 69.818 68.868 0.051 0.000 0.947 74 T HN 0.115 nan 8.240 nan 0.000 0.544 75 T N -0.143 114.424 114.554 0.021 0.000 2.859 75 T HA 0.763 5.122 4.350 0.016 0.000 0.281 75 T C -0.483 174.089 174.700 -0.214 0.000 1.005 75 T CA -1.040 60.980 62.100 -0.132 0.000 1.025 75 T CB 1.664 70.492 68.868 -0.066 0.000 0.977 75 T HN 0.721 nan 8.240 nan 0.000 0.458 76 A N 2.306 124.852 122.820 -0.456 0.000 2.414 76 A HA 0.865 5.195 4.320 0.016 0.000 0.306 76 A C -1.385 175.854 177.584 -0.574 0.000 1.054 76 A CA -0.969 50.874 52.037 -0.323 0.000 0.724 76 A CB 1.083 19.958 19.000 -0.208 0.000 1.267 76 A HN 0.764 nan 8.150 nan 0.000 0.418 77 F N 0.219 120.232 119.950 0.105 0.000 2.588 77 F HA 0.581 5.117 4.527 0.015 0.000 0.310 77 F C 0.397 176.282 175.800 0.143 0.000 1.082 77 F CA -0.615 57.446 58.000 0.102 0.000 0.929 77 F CB 2.205 41.257 39.000 0.086 0.000 1.254 77 F HN 0.563 nan 8.300 nan 0.000 0.455 78 R N 1.933 122.613 120.500 0.300 0.000 2.390 78 R HA 0.617 4.966 4.340 0.016 0.000 0.291 78 R C -0.956 175.422 176.300 0.129 0.000 1.070 78 R CA -0.469 55.741 56.100 0.183 0.000 1.014 78 R CB 0.751 31.128 30.300 0.128 0.000 1.007 78 R HN 0.375 nan 8.270 nan 0.000 0.466 92 K N -0.912 119.378 120.400 -0.183 0.000 2.495 92 K HA 0.526 4.856 4.320 0.016 0.000 0.268 92 K C -1.741 174.676 176.600 -0.305 0.000 1.008 92 K CA -0.870 55.299 56.287 -0.197 0.000 0.882 92 K CB 2.420 34.931 32.500 0.017 0.000 1.443 92 K HN 0.466 nan 8.250 nan 0.000 0.447 93 Y N 0.908 121.331 120.300 0.206 0.000 2.328 93 Y HA 0.392 4.951 4.550 0.015 0.000 0.337 93 Y C -0.411 175.664 175.900 0.292 0.000 0.966 93 Y CA -0.932 57.291 58.100 0.204 0.000 1.136 93 Y CB 1.166 39.707 38.460 0.134 0.000 1.170 93 Y HN 0.272 nan 8.280 nan 0.000 0.470 94 L N 4.265 125.735 121.223 0.412 0.000 2.272 94 L HA 0.676 5.025 4.340 0.016 0.000 0.289 94 L C -1.124 175.989 176.870 0.405 0.000 1.032 94 L CA -0.375 54.701 54.840 0.394 0.000 0.810 94 L CB 0.389 42.649 42.059 0.335 0.000 1.205 94 L HN 0.783 nan 8.230 nan 0.000 0.422 95 C N 4.598 124.135 119.300 0.395 0.000 2.455 95 C HA 0.816 5.286 4.460 0.016 0.000 0.320 95 C C -0.497 174.766 174.990 0.455 0.000 1.226 95 C CA -0.711 58.472 59.018 0.276 0.000 1.569 95 C CB 1.077 28.799 27.740 -0.029 0.000 2.200 95 C HN 0.888 nan 8.230 nan 0.000 0.491 96 E N 1.196 121.642 120.200 0.410 0.000 2.366 96 E HA 0.842 5.202 4.350 0.016 0.000 0.278 96 E C -2.010 174.815 176.600 0.374 0.000 0.923 96 E CA -0.657 55.978 56.400 0.392 0.000 0.761 96 E CB 2.166 32.055 29.700 0.315 0.000 1.231 96 E HN 0.396 nan 8.360 nan 0.000 0.443 97 V N 1.203 121.268 119.914 0.251 0.000 3.120 97 V HA 0.326 4.455 4.120 0.016 0.000 0.303 97 V C -1.843 174.325 176.094 0.122 0.000 1.238 97 V CA -0.699 61.740 62.300 0.232 0.000 1.008 97 V CB 2.345 34.370 31.823 0.337 0.000 1.064 97 V HN 0.846 nan 8.190 nan 0.000 0.434 98 D N 2.802 123.293 120.400 0.152 0.000 2.163 98 D HA 0.580 5.229 4.640 0.016 0.000 0.248 98 D C -0.826 175.495 176.300 0.036 0.000 1.035 98 D CA -0.004 54.051 54.000 0.091 0.000 0.872 98 D CB 2.180 43.044 40.800 0.105 0.000 1.183 98 D HN 0.321 nan 8.370 nan 0.000 0.445 99 V N 2.819 122.719 119.914 -0.023 0.000 2.409 99 V HA 0.322 4.451 4.120 0.016 0.000 0.290 99 V C 0.509 176.583 176.094 -0.033 0.000 1.017 99 V CA -0.841 61.446 62.300 -0.021 0.000 0.841 99 V CB 1.383 33.169 31.823 -0.063 0.000 1.003 99 V HN 0.315 nan 8.190 nan 0.000 0.426 100 R N 4.036 124.532 120.500 -0.006 0.000 2.649 100 R HA 0.352 4.701 4.340 0.016 0.000 0.270 100 R C -2.469 173.815 176.300 -0.027 0.000 1.105 100 R CA -1.647 54.448 56.100 -0.007 0.000 1.193 100 R CB 0.287 30.595 30.300 0.012 0.000 1.120 100 R HN 0.385 nan 8.270 nan 0.000 0.561 101 P HA -0.072 nan 4.420 nan 0.000 0.261 101 P C -0.070 177.215 177.300 -0.026 0.000 1.183 101 P CA 0.801 63.882 63.100 -0.032 0.000 0.761 101 P CB 0.241 31.938 31.700 -0.005 0.000 0.785 102 L N -0.744 120.435 121.223 -0.073 0.000 4.625 102 L HA -0.274 4.075 4.340 0.016 0.000 0.428 102 L C 0.728 177.667 176.870 0.115 0.000 1.129 102 L CA 0.704 55.547 54.840 0.005 0.000 0.978 102 L CB -1.566 40.542 42.059 0.080 0.000 2.043 102 L HN 0.463 nan 8.230 nan 0.000 0.847 103 E N 0.262 120.482 120.200 0.034 0.000 2.319 103 E HA 0.374 4.733 4.350 0.016 0.000 0.268 103 E C -0.098 176.604 176.600 0.169 0.000 1.050 103 E CA -0.297 56.159 56.400 0.093 0.000 0.878 103 E CB 1.108 30.838 29.700 0.051 0.000 1.066 103 E HN 0.048 nan 8.360 nan 0.000 0.406 104 T N 4.085 118.751 114.554 0.187 0.000 2.758 104 T HA 0.237 4.596 4.350 0.016 0.000 0.285 104 T C -0.703 174.083 174.700 0.144 0.000 0.981 104 T CA -0.732 61.483 62.100 0.192 0.000 0.965 104 T CB 1.074 70.020 68.868 0.129 0.000 0.927 104 T HN 0.309 nan 8.240 nan 0.000 0.448 105 Q N 3.226 123.132 119.800 0.176 0.000 2.333 105 Q HA 0.360 4.709 4.340 0.016 0.000 0.265 105 Q C -0.215 175.910 176.000 0.210 0.000 0.989 105 Q CA -0.739 55.175 55.803 0.186 0.000 0.842 105 Q CB 1.721 30.585 28.738 0.210 0.000 1.262 105 Q HN 0.527 nan 8.270 nan 0.000 0.451 106 M N 2.344 122.042 119.600 0.164 0.000 2.248 106 M HA 0.006 4.496 4.480 0.016 0.000 0.345 106 M C 0.553 177.018 176.300 0.275 0.000 1.243 106 M CA 0.486 55.885 55.300 0.164 0.000 1.090 106 M CB -0.130 32.523 32.600 0.089 0.000 1.683 106 M HN 0.656 nan 8.290 nan 0.000 0.450 107 F N 3.421 123.411 119.950 0.066 0.000 2.444 107 F HA 0.369 4.907 4.527 0.018 0.000 0.263 107 F C 0.197 176.003 175.800 0.010 0.000 0.912 107 F CA 0.244 58.308 58.000 0.107 0.000 1.122 107 F CB 0.311 39.413 39.000 0.171 0.000 1.246 107 F HN 0.364 nan 8.300 nan 0.000 0.752 108 V N -0.612 119.192 119.914 -0.183 0.000 3.114 108 V HA 0.640 4.769 4.120 0.016 0.000 0.308 108 V C -1.340 174.546 176.094 -0.347 0.000 1.168 108 V CA -0.747 61.278 62.300 -0.458 0.000 1.015 108 V CB 1.637 32.962 31.823 -0.830 0.000 1.050 108 V HN 0.355 nan 8.190 nan 0.000 0.433 109 E N 0.518 120.493 120.200 -0.376 0.000 2.292 109 E HA 0.744 5.104 4.350 0.016 0.000 0.272 109 E C -0.173 176.223 176.600 -0.340 0.000 0.881 109 E CA 0.305 56.529 56.400 -0.293 0.000 0.754 109 E CB 1.971 31.560 29.700 -0.185 0.000 1.201 109 E HN 1.837 nan 8.360 nan 0.000 0.425 110 G N 1.730 110.348 108.800 -0.304 0.000 2.247 110 G HA2 0.021 3.990 3.960 0.016 0.000 0.229 110 G HA3 0.021 3.990 3.960 0.016 0.000 0.229 110 G C -1.136 173.603 174.900 -0.269 0.000 1.345 110 G CA -0.318 44.618 45.100 -0.273 0.000 1.100 110 G HN 0.920 nan 8.290 nan 0.000 0.473 111 S N -0.305 115.244 115.700 -0.252 0.000 2.438 111 S HA 0.700 5.179 4.470 0.016 0.000 0.316 111 S C -0.314 174.161 174.600 -0.208 0.000 1.084 111 S CA -0.531 57.561 58.200 -0.181 0.000 1.107 111 S CB 1.554 64.683 63.200 -0.118 0.000 0.981 111 S HN 1.294 nan 8.310 nan 0.000 0.466 112 V N 4.080 123.898 119.914 -0.160 0.000 2.472 112 V HA 0.547 4.676 4.120 0.016 0.000 0.290 112 V C 1.150 177.301 176.094 0.096 0.000 1.037 112 V CA -0.138 62.107 62.300 -0.091 0.000 0.908 112 V CB 1.285 33.018 31.823 -0.150 0.000 0.985 112 V HN 1.161 nan 8.190 nan 0.000 0.454 113 T N 1.844 116.498 114.554 0.168 0.000 1.938 113 T HA 0.447 4.807 4.350 0.016 0.000 0.190 113 T C 0.830 175.717 174.700 0.311 0.000 0.738 113 T CA 0.230 62.436 62.100 0.177 0.000 1.390 113 T CB -0.085 68.825 68.868 0.069 0.000 3.294 113 T HN 0.857 nan 8.240 nan 0.000 0.416 114 G N 1.392 110.338 108.800 0.244 0.000 2.442 114 G HA2 0.480 4.449 3.960 0.016 0.000 0.249 114 G HA3 0.480 4.449 3.960 0.016 0.000 0.249 114 G C -0.466 174.659 174.900 0.373 0.000 1.263 114 G CA -0.750 44.486 45.100 0.227 0.000 0.846 114 G HN 0.758 nan 8.290 nan 0.000 0.555 115 W N 1.714 123.069 121.300 0.091 0.000 3.137 115 W HA 0.744 5.411 4.660 0.013 0.000 0.324 115 W C -0.850 175.654 176.519 -0.025 0.000 1.253 115 W CA -1.314 56.014 57.345 -0.029 0.000 1.183 115 W CB 1.109 30.507 29.460 -0.102 0.000 1.424 115 W HN 0.804 nan 8.180 nan 0.000 0.566 116 R N 0.424 120.987 120.500 0.105 0.000 2.643 116 R HA 0.570 4.919 4.340 0.016 0.000 0.269 116 R C -1.619 174.765 176.300 0.139 0.000 1.037 116 R CA -0.936 55.148 56.100 -0.026 0.000 0.894 116 R CB 1.780 32.032 30.300 -0.080 0.000 1.238 116 R HN 0.217 nan 8.270 nan 0.000 0.459 117 V N 2.555 122.548 119.914 0.132 0.000 2.540 117 V HA -0.073 4.057 4.120 0.016 0.000 0.297 117 V C 0.753 176.881 176.094 0.058 0.000 1.024 117 V CA 0.903 63.275 62.300 0.119 0.000 1.105 117 V CB 0.833 32.714 31.823 0.096 0.000 0.938 117 V HN 0.966 nan 8.190 nan 0.000 0.482 118 D N 3.074 123.507 120.400 0.055 0.000 2.269 118 D HA 0.030 4.679 4.640 0.016 0.000 0.220 118 D C 0.528 176.847 176.300 0.031 0.000 0.962 118 D CA 0.806 54.834 54.000 0.046 0.000 0.884 118 D CB 0.507 41.347 40.800 0.068 0.000 1.023 118 D HN 0.621 nan 8.370 nan 0.000 0.484 119 T N 0.193 114.750 114.554 0.005 0.000 2.952 119 T HA 0.517 4.876 4.350 0.016 0.000 0.305 119 T C -1.656 172.990 174.700 -0.090 0.000 1.064 119 T CA -0.590 61.507 62.100 -0.005 0.000 1.008 119 T CB 2.045 70.942 68.868 0.047 0.000 1.078 119 T HN -0.003 nan 8.240 nan 0.000 0.459 120 L N 3.217 124.400 121.223 -0.067 0.000 2.504 120 L HA 0.687 5.037 4.340 0.016 0.000 0.265 120 L C -0.884 175.906 176.870 -0.133 0.000 0.975 120 L CA -0.386 54.336 54.840 -0.197 0.000 0.864 120 L CB 1.477 43.459 42.059 -0.129 0.000 1.212 120 L HN 0.743 nan 8.230 nan 0.000 0.416 121 E N 2.903 122.964 120.200 -0.231 0.000 2.340 121 E HA 0.913 5.272 4.350 0.016 0.000 0.273 121 E C -1.625 174.884 176.600 -0.152 0.000 0.891 121 E CA -0.577 55.786 56.400 -0.061 0.000 0.757 121 E CB 2.215 31.942 29.700 0.044 0.000 1.231 121 E HN 0.726 nan 8.360 nan 0.000 0.439 122 A N 3.226 126.067 122.820 0.036 0.000 2.454 122 A HA 0.891 5.220 4.320 0.016 0.000 0.302 122 A C -1.211 176.414 177.584 0.068 0.000 1.079 122 A CA -0.802 51.254 52.037 0.031 0.000 0.731 122 A CB 1.323 20.426 19.000 0.171 0.000 1.299 122 A HN 0.681 nan 8.150 nan 0.000 0.413 123 R N -0.254 120.268 120.500 0.037 0.000 2.774 123 R HA 0.707 5.057 4.340 0.016 0.000 0.272 123 R C -0.623 175.694 176.300 0.027 0.000 1.000 123 R CA -0.127 55.992 56.100 0.032 0.000 0.906 123 R CB 0.876 31.187 30.300 0.017 0.000 1.227 123 R HN 0.762 nan 8.270 nan 0.000 0.468 124 T N -0.740 113.828 114.554 0.023 0.000 2.940 124 T HA 0.281 4.641 4.350 0.016 0.000 0.309 124 T C 0.771 175.480 174.700 0.016 0.000 1.056 124 T CA -0.204 61.907 62.100 0.019 0.000 1.137 124 T CB 0.905 69.781 68.868 0.012 0.000 0.976 124 T HN 0.685 nan 8.240 nan 0.000 0.547 125 A N 3.223 126.053 122.820 0.016 0.000 3.037 125 A HA 0.442 4.772 4.320 0.016 0.000 0.272 125 A C 0.570 178.169 177.584 0.025 0.000 1.723 125 A CA -0.687 51.361 52.037 0.018 0.000 1.413 125 A CB -0.910 18.100 19.000 0.016 0.000 1.112 125 A HN 0.934 nan 8.150 nan 0.000 0.606 126 E N 1.097 121.313 120.200 0.027 0.000 2.366 126 E HA 0.449 4.808 4.350 0.016 0.000 0.278 126 E C -1.317 175.311 176.600 0.045 0.000 0.923 126 E CA -0.933 55.490 56.400 0.039 0.000 0.761 126 E CB 1.168 30.880 29.700 0.020 0.000 1.231 126 E HN 0.335 nan 8.360 nan 0.000 0.443 127 D N 1.077 121.521 120.400 0.073 0.000 2.380 127 D HA -0.061 4.589 4.640 0.016 0.000 0.254 127 D C 0.908 177.247 176.300 0.065 0.000 1.288 127 D CA 0.104 54.146 54.000 0.069 0.000 1.008 127 D CB 0.418 41.269 40.800 0.086 0.000 1.099 127 D HN 0.692 nan 8.370 nan 0.000 0.537 128 E N -0.976 119.259 120.200 0.057 0.000 2.274 128 E HA -0.116 4.244 4.350 0.016 0.000 0.194 128 E C 1.568 178.201 176.600 0.056 0.000 0.996 128 E CA 0.518 56.945 56.400 0.044 0.000 0.840 128 E CB -0.236 29.484 29.700 0.033 0.000 0.772 128 E HN 0.328 nan 8.360 nan 0.000 0.491 129 R N 0.068 120.628 120.500 0.101 0.000 2.317 129 R HA 0.150 4.500 4.340 0.016 0.000 0.208 129 R C 0.784 177.127 176.300 0.073 0.000 0.914 129 R CA 0.470 56.648 56.100 0.130 0.000 1.060 129 R CB 0.558 30.994 30.300 0.228 0.000 1.015 129 R HN 0.372 nan 8.270 nan 0.000 0.498 130 G N 0.139 108.962 108.800 0.038 0.000 2.141 130 G HA2 -0.286 3.684 3.960 0.016 0.000 0.231 130 G HA3 -0.286 3.684 3.960 0.016 0.000 0.231 130 G C -0.405 174.375 174.900 -0.199 0.000 0.984 130 G CA -0.408 44.640 45.100 -0.088 0.000 0.660 130 G HN 0.256 nan 8.290 nan 0.000 0.525 131 Y N 0.074 120.377 120.300 0.005 0.000 2.308 131 Y HA 0.782 5.342 4.550 0.016 0.000 0.329 131 Y C 0.938 176.841 175.900 0.006 0.000 1.111 131 Y CA 0.276 58.379 58.100 0.006 0.000 1.179 131 Y CB 1.289 39.753 38.460 0.005 0.000 1.201 131 Y HN 0.590 nan 8.280 nan 0.000 0.483 132 R N 0.000 120.577 120.500 0.128 0.000 2.786 132 R HA 0.000 4.349 4.340 0.016 0.000 0.208 132 R CA 0.000 56.157 56.100 0.095 0.000 0.921 132 R CB 0.000 30.348 30.300 0.079 0.000 0.687 132 R HN 0.000 nan 8.270 nan 0.000 0.535