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 3fnj_1_E DATA FIRST_RESID 2 DATA SEQUENCE NDKKIELLTT YLSLYIDHHT VLADXQNATG KYVVLDVRNA PAQVKKDQIK DATA SEQUENCE GAIAXPAKDL ATRIGELDPA KTYVVYDWTG GTTLGKTALL VLLSAGFEAY DATA SEQUENCE ELAGALEGWK GXQLPVETL 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.514 175.510 0.007 0.000 1.280 2 N CA 0.000 53.053 53.050 0.004 0.000 0.885 2 N CB 0.000 38.489 38.487 0.004 0.000 1.341 3 D N 1.176 121.581 120.400 0.009 0.000 2.137 3 D HA 0.102 4.740 4.640 -0.003 0.000 0.202 3 D C 1.655 177.964 176.300 0.015 0.000 0.970 3 D CA 1.009 55.016 54.000 0.012 0.000 0.837 3 D CB 0.304 41.111 40.800 0.012 0.000 0.981 3 D HN 0.162 nan 8.370 nan 0.000 0.475 4 K N 0.374 120.782 120.400 0.013 0.000 2.365 4 K HA -0.017 4.301 4.320 -0.003 0.000 0.199 4 K C 1.756 178.366 176.600 0.016 0.000 1.045 4 K CA 0.528 56.824 56.287 0.016 0.000 0.962 4 K CB 0.211 32.720 32.500 0.014 0.000 0.759 4 K HN 0.109 nan 8.250 nan 0.000 0.469 5 K N 0.854 121.260 120.400 0.010 0.000 2.031 5 K HA -0.002 4.316 4.320 -0.003 0.000 0.205 5 K C 2.062 178.670 176.600 0.012 0.000 1.049 5 K CA 0.984 57.274 56.287 0.005 0.000 0.939 5 K CB -0.019 32.480 32.500 -0.001 0.000 0.717 5 K HN 0.056 nan 8.250 nan 0.000 0.438 6 I N 1.038 121.618 120.570 0.017 0.000 2.394 6 I HA -0.214 3.955 4.170 -0.003 0.000 0.251 6 I C 2.503 178.642 176.117 0.037 0.000 1.136 6 I CA 1.042 62.357 61.300 0.024 0.000 1.425 6 I CB -0.148 37.865 38.000 0.021 0.000 1.079 6 I HN 0.278 nan 8.210 nan 0.000 0.425 7 E N 1.081 121.303 120.200 0.036 0.000 2.047 7 E HA -0.249 4.099 4.350 -0.003 0.000 0.191 7 E C 2.224 178.862 176.600 0.063 0.000 0.987 7 E CA 1.149 57.577 56.400 0.046 0.000 0.799 7 E CB 0.026 29.749 29.700 0.038 0.000 0.752 7 E HN 0.301 nan 8.360 nan 0.000 0.449 8 L N 1.076 122.334 121.223 0.058 0.000 2.046 8 L HA -0.155 4.183 4.340 -0.003 0.000 0.208 8 L C 2.137 179.074 176.870 0.113 0.000 1.077 8 L CA 1.516 56.404 54.840 0.080 0.000 0.747 8 L CB -0.447 41.641 42.059 0.048 0.000 0.896 8 L HN 0.170 nan 8.230 nan 0.000 0.432 9 L N -1.001 120.266 121.223 0.074 0.000 2.131 9 L HA -0.195 4.144 4.340 -0.003 0.000 0.210 9 L C 2.315 179.265 176.870 0.133 0.000 1.092 9 L CA 1.610 56.503 54.840 0.088 0.000 0.759 9 L CB -0.945 41.137 42.059 0.039 0.000 0.903 9 L HN 0.304 nan 8.230 nan 0.000 0.435 10 T N -1.303 113.315 114.554 0.107 0.000 2.812 10 T HA -0.136 4.212 4.350 -0.003 0.000 0.264 10 T C 1.899 176.680 174.700 0.135 0.000 1.042 10 T CA 1.828 63.992 62.100 0.107 0.000 1.140 10 T CB -0.140 68.774 68.868 0.078 0.000 0.870 10 T HN 0.369 nan 8.240 nan 0.000 0.445 11 T N 0.868 115.505 114.554 0.139 0.000 2.732 11 T HA -0.061 4.288 4.350 -0.003 0.000 0.261 11 T C 1.635 176.447 174.700 0.188 0.000 1.040 11 T CA 1.069 63.252 62.100 0.138 0.000 1.145 11 T CB -0.649 68.289 68.868 0.118 0.000 0.866 11 T HN 0.418 nan 8.240 nan 0.000 0.427 12 Y N 1.745 122.109 120.300 0.106 0.000 2.114 12 Y HA -0.138 4.410 4.550 -0.003 0.000 0.282 12 Y C 2.091 178.139 175.900 0.246 0.000 1.165 12 Y CA 1.285 59.478 58.100 0.154 0.000 1.148 12 Y CB -0.423 38.114 38.460 0.127 0.000 0.972 12 Y HN 0.099 nan 8.280 nan 0.000 0.504 13 L N -0.392 121.078 121.223 0.413 0.000 2.141 13 L HA -0.180 4.158 4.340 -0.003 0.000 0.209 13 L C 2.463 179.508 176.870 0.293 0.000 1.094 13 L CA 1.434 56.476 54.840 0.338 0.000 0.763 13 L CB -0.727 41.458 42.059 0.211 0.000 0.908 13 L HN 0.347 nan 8.230 nan 0.000 0.437 14 S N -0.600 115.231 115.700 0.219 0.000 2.603 14 S HA -0.009 4.460 4.470 -0.003 0.000 0.229 14 S C 1.575 176.315 174.600 0.232 0.000 0.972 14 S CA 0.360 58.685 58.200 0.209 0.000 0.935 14 S CB -0.373 62.926 63.200 0.166 0.000 0.769 14 S HN 0.405 nan 8.310 nan 0.000 0.536 15 L N -0.746 120.567 121.223 0.150 0.000 2.446 15 L HA 0.320 4.659 4.340 -0.003 0.000 0.219 15 L C 0.074 176.901 176.870 -0.072 0.000 1.116 15 L CA 0.126 54.936 54.840 -0.050 0.000 0.844 15 L CB -0.093 41.774 42.059 -0.321 0.000 0.970 15 L HN 0.312 nan 8.230 nan 0.000 0.457 16 Y N -0.731 119.641 120.300 0.120 0.000 2.534 16 Y HA 0.540 5.088 4.550 -0.003 0.000 0.329 16 Y C -0.104 175.806 175.900 0.017 0.000 1.154 16 Y CA -0.982 57.173 58.100 0.092 0.000 1.192 16 Y CB 1.816 40.301 38.460 0.042 0.000 1.275 16 Y HN -0.272 nan 8.280 nan 0.000 0.491 17 I N 1.113 121.745 120.570 0.103 0.000 2.533 17 I HA 0.263 4.432 4.170 -0.003 0.000 0.290 17 I C -1.134 174.953 176.117 -0.051 0.000 1.056 17 I CA -0.743 60.461 61.300 -0.161 0.000 1.057 17 I CB 1.530 39.272 38.000 -0.429 0.000 1.240 17 I HN 0.716 nan 8.210 nan 0.000 0.423 18 D N 4.096 124.444 120.400 -0.085 0.000 2.414 18 D HA -0.003 4.635 4.640 -0.003 0.000 0.242 18 D C 1.267 177.507 176.300 -0.099 0.000 1.129 18 D CA 0.342 54.296 54.000 -0.077 0.000 0.885 18 D CB 0.791 41.529 40.800 -0.102 0.000 1.198 18 D HN 0.635 nan 8.370 nan 0.000 0.437 19 H N 2.136 121.216 119.070 0.016 0.000 2.456 19 H HA -0.152 4.403 4.556 -0.003 0.000 0.296 19 H C 1.283 176.623 175.328 0.020 0.000 1.079 19 H CA 1.569 57.668 56.048 0.085 0.000 1.322 19 H CB -0.216 29.616 29.762 0.117 0.000 1.388 19 H HN 0.516 nan 8.280 nan 0.000 0.538 20 H N 0.357 119.106 119.070 -0.535 0.000 2.353 20 H HA -0.079 4.476 4.556 -0.002 0.000 0.300 20 H C 1.860 177.147 175.328 -0.068 0.000 1.090 20 H CA 1.975 57.880 56.048 -0.240 0.000 1.327 20 H CB -0.317 29.270 29.762 -0.291 0.000 1.383 20 H HN 0.530 nan 8.280 nan 0.000 0.508 21 T N 0.444 115.010 114.554 0.020 0.000 2.915 21 T HA -0.056 4.292 4.350 -0.003 0.000 0.269 21 T C 2.373 177.096 174.700 0.039 0.000 1.071 21 T CA 0.846 62.955 62.100 0.016 0.000 1.132 21 T CB -0.215 68.607 68.868 -0.077 0.000 0.878 21 T HN 0.082 nan 8.240 nan 0.000 0.479 22 V N 1.025 120.942 119.914 0.004 0.000 2.407 22 V HA 0.033 4.151 4.120 -0.003 0.000 0.245 22 V C 2.353 178.586 176.094 0.233 0.000 1.041 22 V CA 0.957 63.293 62.300 0.060 0.000 1.040 22 V CB -0.458 31.386 31.823 0.036 0.000 0.671 22 V HN 0.406 nan 8.190 nan 0.000 0.455 23 L N 0.246 121.637 121.223 0.281 0.000 1.994 23 L HA -0.168 4.171 4.340 -0.003 0.000 0.208 23 L C 2.615 179.590 176.870 0.174 0.000 1.071 23 L CA 1.944 56.938 54.840 0.256 0.000 0.745 23 L CB -0.574 41.576 42.059 0.152 0.000 0.892 23 L HN 0.377 nan 8.230 nan 0.000 0.431 24 A N -0.880 122.030 122.820 0.150 0.000 2.076 24 A HA -0.239 4.079 4.320 -0.003 0.000 0.220 24 A C 1.079 178.737 177.584 0.122 0.000 1.160 24 A CA 1.409 53.516 52.037 0.116 0.000 0.653 24 A CB -0.645 18.414 19.000 0.098 0.000 0.801 24 A HN 0.582 nan 8.150 nan 0.000 0.455 28 N N 0.685 119.417 118.700 0.053 0.000 2.204 28 N HA 0.287 5.025 4.740 -0.003 0.000 0.219 28 N C 0.197 175.724 175.510 0.029 0.000 1.151 28 N CA 0.850 53.921 53.050 0.037 0.000 0.867 28 N CB 1.412 39.920 38.487 0.034 0.000 1.043 28 N HN 0.285 nan 8.380 nan 0.000 0.516 29 A N 0.166 123.007 122.820 0.035 0.000 2.704 29 A HA -0.234 4.085 4.320 -0.003 0.000 0.299 29 A C 1.468 179.058 177.584 0.010 0.000 1.507 29 A CA 1.423 53.475 52.037 0.024 0.000 0.776 29 A CB -2.412 16.600 19.000 0.019 0.000 1.027 29 A HN 0.270 nan 8.150 nan 0.000 0.475 30 T N -0.611 113.948 114.554 0.008 0.000 3.023 30 T HA 0.292 4.640 4.350 -0.003 0.000 0.266 30 T C 1.921 176.593 174.700 -0.046 0.000 1.093 30 T CA 1.373 63.463 62.100 -0.017 0.000 1.129 30 T CB -0.231 68.626 68.868 -0.018 0.000 0.899 30 T HN 2.344 nan 8.240 nan 0.000 0.491 31 G N 1.975 110.752 108.800 -0.037 0.000 2.305 31 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.287 31 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.287 31 G C 0.703 175.521 174.900 -0.137 0.000 1.036 31 G CA 0.973 46.036 45.100 -0.061 0.000 0.887 31 G HN 0.508 nan 8.290 nan 0.000 0.505 32 K N -1.460 118.803 120.400 -0.229 0.000 2.211 32 K HA 0.214 4.532 4.320 -0.003 0.000 0.201 32 K C 0.167 176.391 176.600 -0.627 0.000 1.052 32 K CA 0.530 56.533 56.287 -0.474 0.000 0.973 32 K CB 0.156 32.250 32.500 -0.676 0.000 0.766 32 K HN 0.453 nan 8.250 nan 0.000 0.466 33 Y N -0.544 119.724 120.300 -0.053 0.000 2.485 33 Y HA 0.420 4.969 4.550 -0.003 0.000 0.345 33 Y C -0.662 175.159 175.900 -0.132 0.000 0.998 33 Y CA -1.288 56.761 58.100 -0.085 0.000 1.059 33 Y CB 2.003 40.448 38.460 -0.025 0.000 1.234 33 Y HN -0.405 nan 8.280 nan 0.000 0.461 34 V N 3.064 122.932 119.914 -0.077 0.000 2.444 34 V HA 0.368 4.486 4.120 -0.003 0.000 0.294 34 V C -0.683 175.409 176.094 -0.003 0.000 1.022 34 V CA -0.987 61.243 62.300 -0.116 0.000 0.850 34 V CB 1.606 33.226 31.823 -0.338 0.000 0.992 34 V HN 0.556 nan 8.190 nan 0.000 0.426 35 V N 6.760 126.691 119.914 0.029 0.000 2.389 35 V HA 0.342 4.461 4.120 -0.003 0.000 0.264 35 V C 0.036 176.146 176.094 0.027 0.000 1.049 35 V CA -0.182 62.142 62.300 0.039 0.000 0.932 35 V CB 1.076 32.895 31.823 -0.007 0.000 1.011 35 V HN 0.610 nan 8.190 nan 0.000 0.475 36 L N 4.592 125.811 121.223 -0.007 0.000 2.272 36 L HA 0.453 4.791 4.340 -0.003 0.000 0.289 36 L C 0.180 176.766 176.870 -0.473 0.000 1.032 36 L CA -0.418 54.335 54.840 -0.145 0.000 0.810 36 L CB 1.373 43.371 42.059 -0.101 0.000 1.205 36 L HN 0.539 nan 8.230 nan 0.000 0.422 37 D N 3.462 123.496 120.400 -0.610 0.000 2.365 37 D HA 0.095 4.733 4.640 -0.003 0.000 0.237 37 D C 0.609 176.541 176.300 -0.615 0.000 1.190 37 D CA -0.236 53.117 54.000 -1.080 0.000 0.867 37 D CB 1.680 42.099 40.800 -0.635 0.000 1.050 37 D HN 0.336 nan 8.370 nan 0.000 0.491 38 V N 2.175 121.742 119.914 -0.577 0.000 3.331 38 V HA 0.333 4.451 4.120 -0.003 0.000 0.332 38 V C 0.854 176.811 176.094 -0.228 0.000 1.341 38 V CA -0.565 61.545 62.300 -0.317 0.000 1.218 38 V CB -0.772 30.907 31.823 -0.240 0.000 1.152 38 V HN 0.243 nan 8.190 nan 0.000 0.445 39 R N 1.320 121.654 120.500 -0.277 0.000 2.643 39 R HA 0.257 4.596 4.340 -0.003 0.000 0.270 39 R C 0.770 177.036 176.300 -0.056 0.000 1.061 39 R CA 0.077 56.086 56.100 -0.152 0.000 1.107 39 R CB 0.399 30.514 30.300 -0.307 0.000 0.999 39 R HN 0.364 nan 8.270 nan 0.000 0.460 40 N N 1.431 120.157 118.700 0.044 0.000 2.278 40 N HA -0.027 4.711 4.740 -0.003 0.000 0.181 40 N C 0.228 175.779 175.510 0.068 0.000 1.023 40 N CA 0.667 53.740 53.050 0.039 0.000 0.862 40 N CB -0.398 38.116 38.487 0.046 0.000 1.003 40 N HN 0.651 nan 8.380 nan 0.000 0.431 41 A N 3.407 126.318 122.820 0.151 0.000 2.642 41 A HA 0.007 4.325 4.320 -0.003 0.000 0.228 41 A C -1.931 175.718 177.584 0.108 0.000 1.045 41 A CA -0.328 51.807 52.037 0.163 0.000 0.760 41 A CB -0.647 18.542 19.000 0.314 0.000 0.958 41 A HN 0.170 nan 8.150 nan 0.000 0.505 42 P HA 0.210 nan 4.420 nan 0.000 0.272 42 P C 0.765 178.103 177.300 0.062 0.000 1.230 42 P CA 0.467 63.599 63.100 0.053 0.000 0.788 42 P CB 0.910 32.636 31.700 0.043 0.000 0.949 43 A N 2.798 125.639 122.820 0.036 0.000 2.032 43 A HA -0.263 4.055 4.320 -0.003 0.000 0.221 43 A C 2.170 179.785 177.584 0.051 0.000 1.165 43 A CA 2.246 54.303 52.037 0.033 0.000 0.645 43 A CB -1.315 17.694 19.000 0.015 0.000 0.807 43 A HN 0.741 nan 8.150 nan 0.000 0.453 44 Q N -0.992 118.839 119.800 0.051 0.000 2.291 44 Q HA -0.020 4.318 4.340 -0.003 0.000 0.205 44 Q C 1.447 177.493 176.000 0.078 0.000 0.970 44 Q CA 1.744 57.579 55.803 0.054 0.000 0.876 44 Q CB -0.403 28.360 28.738 0.040 0.000 0.935 44 Q HN 0.349 nan 8.270 nan 0.000 0.455 45 V N 1.289 121.268 119.914 0.109 0.000 2.672 45 V HA -0.084 4.034 4.120 -0.003 0.000 0.242 45 V C 1.149 177.415 176.094 0.287 0.000 1.059 45 V CA 1.205 63.602 62.300 0.162 0.000 1.081 45 V CB -0.154 31.764 31.823 0.159 0.000 0.752 45 V HN 0.415 nan 8.190 nan 0.000 0.472 46 K N 0.607 121.171 120.400 0.274 0.000 3.006 46 K HA 0.185 4.503 4.320 -0.003 0.000 0.262 46 K C 0.896 177.566 176.600 0.118 0.000 1.289 46 K CA -0.306 56.125 56.287 0.240 0.000 1.245 46 K CB 0.210 32.705 32.500 -0.008 0.000 1.614 46 K HN 0.030 nan 8.250 nan 0.000 0.322 47 K N 1.374 121.869 120.400 0.158 0.000 2.162 47 K HA -0.260 4.059 4.320 -0.003 0.000 0.219 47 K C 0.626 177.261 176.600 0.059 0.000 1.038 47 K CA 2.356 58.702 56.287 0.098 0.000 0.946 47 K CB -0.401 32.164 32.500 0.109 0.000 0.783 47 K HN 0.866 nan 8.250 nan 0.000 0.470 48 D N -1.123 119.306 120.400 0.048 0.000 2.477 48 D HA 0.292 4.930 4.640 -0.003 0.000 0.234 48 D C -0.606 175.686 176.300 -0.013 0.000 1.048 48 D CA -0.878 53.136 54.000 0.024 0.000 0.959 48 D CB 1.372 42.197 40.800 0.042 0.000 1.408 48 D HN 0.266 nan 8.370 nan 0.000 0.496 49 Q N -0.347 119.452 119.800 -0.002 0.000 2.456 49 Q HA 0.525 4.864 4.340 -0.003 0.000 0.284 49 Q C -0.566 175.431 176.000 -0.005 0.000 1.061 49 Q CA -1.053 54.751 55.803 0.002 0.000 0.799 49 Q CB 1.605 30.351 28.738 0.013 0.000 1.445 49 Q HN 0.456 nan 8.270 nan 0.000 0.411 50 I N 1.960 122.484 120.570 -0.075 0.000 2.826 50 I HA -0.072 4.096 4.170 -0.003 0.000 0.295 50 I C 0.630 176.725 176.117 -0.037 0.000 1.213 50 I CA 0.172 61.355 61.300 -0.196 0.000 1.436 50 I CB 0.214 37.819 38.000 -0.658 0.000 1.348 50 I HN 0.656 nan 8.210 nan 0.000 0.570 51 K N 5.647 126.079 120.400 0.054 0.000 2.466 51 K HA 0.016 4.334 4.320 -0.003 0.000 0.278 51 K C 1.000 177.625 176.600 0.042 0.000 1.048 51 K CA 1.009 57.337 56.287 0.069 0.000 1.088 51 K CB 0.031 32.601 32.500 0.117 0.000 0.884 51 K HN 0.964 nan 8.250 nan 0.000 0.478 52 G N 2.047 110.865 108.800 0.031 0.000 2.175 52 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.244 52 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.244 52 G C 0.213 175.121 174.900 0.013 0.000 0.982 52 G CA 0.070 45.184 45.100 0.025 0.000 0.641 52 G HN 0.958 nan 8.290 nan 0.000 0.527 53 A N -0.266 122.559 122.820 0.008 0.000 2.386 53 A HA 0.679 4.997 4.320 -0.003 0.000 0.246 53 A C 0.384 177.962 177.584 -0.011 0.000 1.089 53 A CA 0.472 52.514 52.037 0.009 0.000 0.790 53 A CB 0.323 19.354 19.000 0.052 0.000 1.042 53 A HN 0.869 nan 8.150 nan 0.000 0.497 54 I N 0.806 121.355 120.570 -0.034 0.000 2.436 54 I HA 0.451 4.620 4.170 -0.003 0.000 0.289 54 I C 0.767 176.825 176.117 -0.097 0.000 1.010 54 I CA -0.448 60.826 61.300 -0.043 0.000 1.098 54 I CB 1.687 39.679 38.000 -0.013 0.000 1.266 54 I HN 0.818 nan 8.210 nan 0.000 0.434 58 A N 2.053 124.812 122.820 -0.103 0.000 1.986 58 A HA -0.220 4.099 4.320 -0.003 0.000 0.220 58 A C 1.619 179.159 177.584 -0.073 0.000 1.171 58 A CA 2.098 54.078 52.037 -0.094 0.000 0.640 58 A CB -0.473 18.482 19.000 -0.075 0.000 0.811 58 A HN 0.705 nan 8.150 nan 0.000 0.451 59 K N -1.488 118.879 120.400 -0.055 0.000 2.504 59 K HA -0.037 4.282 4.320 -0.003 0.000 0.195 59 K C -0.098 176.473 176.600 -0.049 0.000 1.036 59 K CA 1.398 57.659 56.287 -0.042 0.000 0.984 59 K CB 0.048 32.531 32.500 -0.027 0.000 0.788 59 K HN 0.307 nan 8.250 nan 0.000 0.488 60 D N 0.209 120.570 120.400 -0.064 0.000 2.500 60 D HA -0.002 4.636 4.640 -0.003 0.000 0.218 60 D C 1.406 177.654 176.300 -0.087 0.000 1.140 60 D CA -0.124 53.836 54.000 -0.066 0.000 0.830 60 D CB 0.297 41.061 40.800 -0.060 0.000 1.055 60 D HN 0.061 nan 8.370 nan 0.000 0.512 61 L N 2.018 123.176 121.223 -0.109 0.000 2.079 61 L HA -0.073 4.265 4.340 -0.003 0.000 0.210 61 L C 2.047 178.835 176.870 -0.136 0.000 1.081 61 L CA 1.735 56.486 54.840 -0.148 0.000 0.752 61 L CB -0.673 41.281 42.059 -0.174 0.000 0.896 61 L HN -0.028 nan 8.230 nan 0.000 0.433 62 A N -2.448 120.312 122.820 -0.101 0.000 2.172 62 A HA -0.099 4.219 4.320 -0.003 0.000 0.216 62 A C 2.117 179.664 177.584 -0.062 0.000 1.154 62 A CA 1.882 53.872 52.037 -0.078 0.000 0.701 62 A CB -0.699 18.266 19.000 -0.058 0.000 0.789 62 A HN 0.535 nan 8.150 nan 0.000 0.465 63 T N -1.166 113.349 114.554 -0.064 0.000 3.046 63 T HA 0.063 4.412 4.350 -0.003 0.000 0.242 63 T C 1.773 176.441 174.700 -0.053 0.000 1.018 63 T CA 0.522 62.593 62.100 -0.049 0.000 1.131 63 T CB -0.008 68.835 68.868 -0.042 0.000 0.904 63 T HN 0.477 nan 8.240 nan 0.000 0.459 64 R N 0.840 121.296 120.500 -0.073 0.000 2.310 64 R HA 0.354 4.693 4.340 -0.003 0.000 0.202 64 R C 2.024 178.263 176.300 -0.100 0.000 0.933 64 R CA -0.018 56.036 56.100 -0.076 0.000 1.054 64 R CB -0.327 29.922 30.300 -0.084 0.000 0.985 64 R HN 0.350 nan 8.270 nan 0.000 0.489 65 I N 0.755 121.255 120.570 -0.116 0.000 2.399 65 I HA -0.215 3.953 4.170 -0.003 0.000 0.254 65 I C 1.930 178.016 176.117 -0.051 0.000 1.146 65 I CA 1.401 62.608 61.300 -0.155 0.000 1.412 65 I CB -0.129 37.793 38.000 -0.130 0.000 1.076 65 I HN 0.248 nan 8.210 nan 0.000 0.432 66 G N 0.095 108.890 108.800 -0.009 0.000 2.498 66 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.219 66 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.219 66 G C 1.332 176.250 174.900 0.030 0.000 1.119 66 G CA 0.608 45.726 45.100 0.030 0.000 0.766 66 G HN 0.567 nan 8.290 nan 0.000 0.552 67 E N -0.330 119.867 120.200 -0.006 0.000 2.358 67 E HA 0.125 4.473 4.350 -0.003 0.000 0.195 67 E C 0.631 177.248 176.600 0.028 0.000 1.010 67 E CA -0.188 56.214 56.400 0.003 0.000 0.856 67 E CB 0.119 29.805 29.700 -0.023 0.000 0.795 67 E HN 0.368 nan 8.360 nan 0.000 0.504 68 L N 1.581 122.810 121.223 0.010 0.000 2.439 68 L HA 0.196 4.534 4.340 -0.003 0.000 0.261 68 L C 0.188 177.233 176.870 0.292 0.000 1.153 68 L CA -0.701 54.181 54.840 0.069 0.000 0.808 68 L CB 0.432 42.260 42.059 -0.386 0.000 1.126 68 L HN -0.098 nan 8.230 nan 0.000 0.460 69 D N 2.754 123.403 120.400 0.415 0.000 2.373 69 D HA 0.187 4.825 4.640 -0.003 0.000 0.227 69 D C -1.842 174.735 176.300 0.462 0.000 1.091 69 D CA -2.242 51.957 54.000 0.332 0.000 0.840 69 D CB 1.371 42.299 40.800 0.213 0.000 1.060 69 D HN 0.177 nan 8.370 nan 0.000 0.502 70 P HA 0.040 nan 4.420 nan 0.000 0.269 70 P C 0.237 177.522 177.300 -0.025 0.000 1.376 70 P CA 0.203 63.205 63.100 -0.164 0.000 0.775 70 P CB 0.202 31.565 31.700 -0.562 0.000 1.345 71 A N -0.838 122.031 122.820 0.082 0.000 2.259 71 A HA 0.155 4.473 4.320 -0.003 0.000 0.213 71 A C 0.947 178.549 177.584 0.030 0.000 1.209 71 A CA 0.199 52.255 52.037 0.031 0.000 0.910 71 A CB 0.164 19.171 19.000 0.011 0.000 0.946 71 A HN 0.031 nan 8.150 nan 0.000 0.497 72 K N 0.490 120.923 120.400 0.056 0.000 2.106 72 K HA 0.505 4.823 4.320 -0.003 0.000 0.246 72 K C -0.765 175.791 176.600 -0.074 0.000 0.987 72 K CA -0.198 56.036 56.287 -0.089 0.000 0.904 72 K CB 0.599 32.950 32.500 -0.248 0.000 1.071 72 K HN 0.031 nan 8.250 nan 0.000 0.453 73 T N 1.537 116.021 114.554 -0.117 0.000 2.837 73 T HA 0.351 4.700 4.350 -0.003 0.000 0.285 73 T C -0.676 173.992 174.700 -0.053 0.000 0.984 73 T CA -0.301 61.849 62.100 0.083 0.000 1.049 73 T CB 0.122 69.168 68.868 0.296 0.000 0.947 73 T HN 0.211 nan 8.240 nan 0.000 0.472 74 Y N 1.307 121.718 120.300 0.184 0.000 2.331 74 Y HA 0.491 5.040 4.550 -0.003 0.000 0.338 74 Y C -0.029 175.931 175.900 0.099 0.000 0.992 74 Y CA -0.866 57.292 58.100 0.096 0.000 1.121 74 Y CB 1.312 39.747 38.460 -0.041 0.000 1.184 74 Y HN 0.279 nan 8.280 nan 0.000 0.469 75 V N 5.771 125.801 119.914 0.193 0.000 2.313 75 V HA 0.355 4.473 4.120 -0.003 0.000 0.278 75 V C -0.290 175.852 176.094 0.080 0.000 1.017 75 V CA -0.838 61.535 62.300 0.121 0.000 0.823 75 V CB 0.952 32.799 31.823 0.039 0.000 1.010 75 V HN 0.606 nan 8.190 nan 0.000 0.443 76 V N 4.172 124.109 119.914 0.037 0.000 2.837 76 V HA 0.890 5.009 4.120 -0.003 0.000 0.310 76 V C -0.766 175.347 176.094 0.032 0.000 1.059 76 V CA -0.499 61.775 62.300 -0.043 0.000 1.004 76 V CB 1.487 33.250 31.823 -0.100 0.000 1.045 76 V HN 0.920 nan 8.190 nan 0.000 0.465 77 Y N 0.155 120.391 120.300 -0.108 0.000 2.592 77 Y HA 0.859 5.407 4.550 -0.003 0.000 0.334 77 Y C -1.241 174.589 175.900 -0.116 0.000 1.136 77 Y CA -1.167 56.871 58.100 -0.103 0.000 1.042 77 Y CB 1.286 39.660 38.460 -0.144 0.000 1.325 77 Y HN 0.785 nan 8.280 nan 0.000 0.457 78 D N 0.993 121.507 120.400 0.191 0.000 2.654 78 D HA 0.349 4.987 4.640 -0.003 0.000 0.255 78 D C 0.145 176.549 176.300 0.174 0.000 1.101 78 D CA -0.747 53.308 54.000 0.092 0.000 1.116 78 D CB 1.080 41.942 40.800 0.103 0.000 1.348 78 D HN 0.620 nan 8.370 nan 0.000 0.609 79 W N -0.185 121.197 121.300 0.136 0.000 2.301 79 W HA -0.088 4.572 4.660 0.001 0.000 0.325 79 W C 1.501 178.077 176.519 0.095 0.000 1.250 79 W CA 1.423 58.835 57.345 0.110 0.000 1.261 79 W CB -0.565 28.937 29.460 0.070 0.000 1.157 79 W HN 0.237 nan 8.180 nan 0.000 0.473 80 T N -2.279 112.472 114.554 0.328 0.000 2.858 80 T HA 0.528 4.877 4.350 -0.003 0.000 0.285 80 T C 0.900 175.712 174.700 0.186 0.000 1.052 80 T CA -0.177 62.052 62.100 0.216 0.000 1.009 80 T CB 1.291 70.266 68.868 0.177 0.000 1.241 80 T HN -0.010 nan 8.240 nan 0.000 0.542 81 G N -0.489 108.408 108.800 0.163 0.000 2.683 81 G HA2 0.235 4.194 3.960 -0.003 0.000 0.213 81 G HA3 0.235 4.194 3.960 -0.003 0.000 0.213 81 G C 0.953 175.958 174.900 0.175 0.000 1.142 81 G CA 0.339 45.550 45.100 0.184 0.000 0.793 81 G HN 0.904 nan 8.290 nan 0.000 0.534 82 G N 1.089 109.973 108.800 0.140 0.000 3.581 82 G HA2 0.432 4.391 3.960 -0.003 0.000 0.255 82 G HA3 0.432 4.391 3.960 -0.003 0.000 0.255 82 G C 0.295 175.263 174.900 0.113 0.000 1.121 82 G CA 0.528 45.701 45.100 0.122 0.000 1.739 82 G HN 0.543 nan 8.290 nan 0.000 0.646 83 T N -4.306 110.322 114.554 0.124 0.000 2.812 83 T HA 0.512 4.861 4.350 -0.003 0.000 0.294 83 T C 0.944 175.699 174.700 0.092 0.000 1.159 83 T CA 0.199 62.360 62.100 0.102 0.000 1.008 83 T CB 1.678 70.612 68.868 0.109 0.000 1.289 83 T HN 0.132 nan 8.240 nan 0.000 0.514 84 T N -1.014 113.580 114.554 0.067 0.000 3.086 84 T HA 0.196 4.544 4.350 -0.003 0.000 0.250 84 T C 1.680 176.393 174.700 0.021 0.000 1.074 84 T CA -0.135 61.993 62.100 0.047 0.000 0.988 84 T CB -0.320 68.572 68.868 0.040 0.000 0.988 84 T HN 0.311 nan 8.240 nan 0.000 0.530 85 L N 2.104 123.343 121.223 0.027 0.000 2.046 85 L HA 0.202 4.540 4.340 -0.003 0.000 0.208 85 L C 2.760 179.612 176.870 -0.029 0.000 1.077 85 L CA 2.040 56.882 54.840 0.003 0.000 0.747 85 L CB -1.011 41.061 42.059 0.021 0.000 0.896 85 L HN 0.478 nan 8.230 nan 0.000 0.432 86 G N -1.209 107.579 108.800 -0.020 0.000 2.418 86 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.217 86 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.217 86 G C 1.718 176.556 174.900 -0.102 0.000 1.158 86 G CA 0.754 45.817 45.100 -0.062 0.000 0.771 86 G HN 0.342 nan 8.290 nan 0.000 0.545 87 K N -0.173 120.175 120.400 -0.088 0.000 2.097 87 K HA -0.011 4.308 4.320 -0.003 0.000 0.205 87 K C 2.761 179.313 176.600 -0.081 0.000 1.050 87 K CA 1.342 57.566 56.287 -0.105 0.000 0.938 87 K CB -0.299 32.158 32.500 -0.072 0.000 0.718 87 K HN 0.166 nan 8.250 nan 0.000 0.442 88 T N 1.223 115.743 114.554 -0.057 0.000 2.622 88 T HA -0.221 4.128 4.350 -0.003 0.000 0.266 88 T C 2.010 176.665 174.700 -0.075 0.000 1.047 88 T CA 1.710 63.778 62.100 -0.053 0.000 1.159 88 T CB -0.357 68.487 68.868 -0.040 0.000 0.863 88 T HN 0.361 nan 8.240 nan 0.000 0.422 89 A N 1.027 123.791 122.820 -0.092 0.000 1.883 89 A HA -0.054 4.264 4.320 -0.003 0.000 0.217 89 A C 2.259 179.763 177.584 -0.133 0.000 1.186 89 A CA 1.459 53.423 52.037 -0.122 0.000 0.624 89 A CB -0.945 17.973 19.000 -0.137 0.000 0.822 89 A HN 0.396 nan 8.150 nan 0.000 0.444 90 L N -0.892 120.253 121.223 -0.130 0.000 2.042 90 L HA -0.143 4.196 4.340 -0.003 0.000 0.210 90 L C 2.271 179.073 176.870 -0.112 0.000 1.076 90 L CA 1.896 56.653 54.840 -0.138 0.000 0.749 90 L CB -0.595 41.362 42.059 -0.168 0.000 0.893 90 L HN 0.396 nan 8.230 nan 0.000 0.432 91 L N -1.572 119.595 121.223 -0.093 0.000 2.083 91 L HA -0.135 4.203 4.340 -0.003 0.000 0.209 91 L C 2.335 179.171 176.870 -0.056 0.000 1.083 91 L CA 1.593 56.393 54.840 -0.067 0.000 0.752 91 L CB -0.584 41.444 42.059 -0.052 0.000 0.899 91 L HN 0.095 nan 8.230 nan 0.000 0.433 92 V N -0.539 119.333 119.914 -0.070 0.000 2.270 92 V HA -0.296 3.822 4.120 -0.003 0.000 0.245 92 V C 2.540 178.601 176.094 -0.054 0.000 1.043 92 V CA 2.011 64.272 62.300 -0.065 0.000 1.014 92 V CB -0.559 31.209 31.823 -0.092 0.000 0.645 92 V HN 0.401 nan 8.190 nan 0.000 0.447 93 L N -0.665 120.495 121.223 -0.106 0.000 2.012 93 L HA -0.204 4.134 4.340 -0.003 0.000 0.210 93 L C 2.404 179.321 176.870 0.079 0.000 1.073 93 L CA 1.614 56.398 54.840 -0.092 0.000 0.748 93 L CB -0.532 41.397 42.059 -0.217 0.000 0.891 93 L HN 0.289 nan 8.230 nan 0.000 0.431 94 L N -1.355 119.871 121.223 0.004 0.000 2.093 94 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 94 L C 2.647 179.530 176.870 0.021 0.000 1.085 94 L CA 0.889 55.734 54.840 0.007 0.000 0.755 94 L CB -0.471 41.559 42.059 -0.048 0.000 0.904 94 L HN 0.204 nan 8.230 nan 0.000 0.435 95 S N 0.229 115.938 115.700 0.014 0.000 2.368 95 S HA -0.085 4.383 4.470 -0.003 0.000 0.224 95 S C 1.963 176.582 174.600 0.032 0.000 1.029 95 S CA 1.094 59.302 58.200 0.012 0.000 0.988 95 S CB -0.212 62.989 63.200 0.000 0.000 0.838 95 S HN 0.469 nan 8.310 nan 0.000 0.462 96 A N 0.405 123.276 122.820 0.084 0.000 2.255 96 A HA 0.441 4.759 4.320 -0.003 0.000 0.206 96 A C 1.636 179.243 177.584 0.037 0.000 1.193 96 A CA 0.860 52.966 52.037 0.115 0.000 0.794 96 A CB -1.032 18.129 19.000 0.269 0.000 0.794 96 A HN 0.878 nan 8.150 nan 0.000 0.481 97 G N -2.269 106.543 108.800 0.020 0.000 2.157 97 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.248 97 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.248 97 G C 0.033 174.878 174.900 -0.093 0.000 0.979 97 G CA 0.171 45.231 45.100 -0.067 0.000 0.650 97 G HN 0.342 nan 8.290 nan 0.000 0.529 98 F N 0.553 120.484 119.950 -0.031 0.000 2.406 98 F HA 0.583 5.109 4.527 -0.002 0.000 0.327 98 F C 0.889 176.679 175.800 -0.016 0.000 1.153 98 F CA -0.201 57.799 58.000 -0.001 0.000 1.218 98 F CB 0.948 39.935 39.000 -0.020 0.000 1.215 98 F HN 0.043 nan 8.300 nan 0.000 0.570 99 E N 1.461 121.809 120.200 0.246 0.000 2.109 99 E HA 0.633 4.981 4.350 -0.003 0.000 0.278 99 E C -1.236 175.406 176.600 0.071 0.000 0.954 99 E CA -0.270 56.177 56.400 0.079 0.000 0.779 99 E CB 0.769 30.532 29.700 0.105 0.000 1.093 99 E HN 0.663 nan 8.360 nan 0.000 0.401 100 A N 3.659 126.363 122.820 -0.194 0.000 2.564 100 A HA 0.843 5.161 4.320 -0.003 0.000 0.288 100 A C -1.695 175.522 177.584 -0.611 0.000 1.164 100 A CA -0.601 51.330 52.037 -0.177 0.000 0.712 100 A CB 0.907 19.882 19.000 -0.043 0.000 1.303 100 A HN 0.545 nan 8.150 nan 0.000 0.418 101 Y N -1.067 119.235 120.300 0.003 0.000 2.689 101 Y HA 0.549 5.097 4.550 -0.003 0.000 0.333 101 Y C -0.280 175.549 175.900 -0.119 0.000 1.208 101 Y CA -0.578 57.478 58.100 -0.073 0.000 1.055 101 Y CB 1.641 40.072 38.460 -0.048 0.000 1.304 101 Y HN 0.747 nan 8.280 nan 0.000 0.455 102 E N 1.239 121.418 120.200 -0.036 0.000 2.166 102 E HA 0.402 4.750 4.350 -0.003 0.000 0.275 102 E C -1.482 175.164 176.600 0.076 0.000 0.941 102 E CA -1.064 55.273 56.400 -0.105 0.000 0.784 102 E CB 1.405 30.831 29.700 -0.457 0.000 1.115 102 E HN 0.567 nan 8.360 nan 0.000 0.399 103 L N 4.318 125.607 121.223 0.111 0.000 2.565 103 L HA 0.215 4.553 4.340 -0.003 0.000 0.275 103 L C -0.271 176.735 176.870 0.226 0.000 1.137 103 L CA 0.289 55.203 54.840 0.123 0.000 0.915 103 L CB 0.010 42.085 42.059 0.027 0.000 1.232 103 L HN 0.583 nan 8.230 nan 0.000 0.473 104 A N 4.259 127.244 122.820 0.274 0.000 2.546 104 A HA 0.444 4.763 4.320 -0.003 0.000 0.243 104 A C 1.469 179.167 177.584 0.190 0.000 1.063 104 A CA 0.532 52.720 52.037 0.252 0.000 0.757 104 A CB -0.502 18.585 19.000 0.146 0.000 0.991 104 A HN 1.795 nan 8.150 nan 0.000 0.503 105 G N 1.218 110.105 108.800 0.144 0.000 2.284 105 G HA2 0.174 4.132 3.960 -0.003 0.000 0.230 105 G HA3 0.174 4.132 3.960 -0.003 0.000 0.230 105 G C 1.059 176.023 174.900 0.105 0.000 1.021 105 G CA 1.030 46.196 45.100 0.109 0.000 0.619 105 G HN 2.921 nan 8.290 nan 0.000 0.510 106 A N -1.540 121.349 122.820 0.116 0.000 6.219 106 A HA 0.023 4.342 4.320 -0.003 0.000 0.263 106 A C 1.370 178.929 177.584 -0.041 0.000 2.100 106 A CA 1.703 53.783 52.037 0.072 0.000 0.709 106 A CB -1.379 17.704 19.000 0.139 0.000 1.081 106 A HN 1.968 nan 8.150 nan 0.000 0.372 107 L N -0.721 120.439 121.223 -0.104 0.000 2.017 107 L HA -0.075 4.263 4.340 -0.003 0.000 0.208 107 L C 2.364 179.251 176.870 0.029 0.000 1.073 107 L CA 2.958 57.694 54.840 -0.173 0.000 0.745 107 L CB -0.700 41.250 42.059 -0.182 0.000 0.894 107 L HN 0.759 nan 8.230 nan 0.000 0.432 108 E N -0.542 119.714 120.200 0.093 0.000 2.086 108 E HA -0.258 4.090 4.350 -0.003 0.000 0.200 108 E C 1.980 178.614 176.600 0.057 0.000 1.012 108 E CA 1.338 57.798 56.400 0.101 0.000 0.812 108 E CB -0.519 29.250 29.700 0.116 0.000 0.743 108 E HN 0.717 nan 8.360 nan 0.000 0.453 109 G N 0.807 109.637 108.800 0.050 0.000 2.418 109 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.217 109 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.217 109 G C 1.257 176.129 174.900 -0.047 0.000 1.158 109 G CA 0.500 45.600 45.100 0.001 0.000 0.771 109 G HN 0.363 nan 8.290 nan 0.000 0.545 110 W N 1.559 122.728 121.300 -0.217 0.000 2.355 110 W HA -0.023 4.635 4.660 -0.003 0.000 0.309 110 W C 2.235 178.637 176.519 -0.195 0.000 1.206 110 W CA 1.552 58.741 57.345 -0.260 0.000 1.284 110 W CB -0.004 29.284 29.460 -0.286 0.000 1.145 110 W HN 0.170 nan 8.180 nan 0.000 0.502 111 K N -0.123 120.318 120.400 0.069 0.000 2.211 111 K HA -0.034 4.284 4.320 -0.003 0.000 0.203 111 K C 1.444 178.006 176.600 -0.062 0.000 1.050 111 K CA 0.851 57.141 56.287 0.006 0.000 0.945 111 K CB -0.627 31.911 32.500 0.062 0.000 0.732 111 K HN 0.030 nan 8.250 nan 0.000 0.451 115 L N 3.527 124.431 121.223 -0.532 0.000 2.473 115 L HA 0.213 4.552 4.340 -0.003 0.000 0.268 115 L C -1.670 174.984 176.870 -0.361 0.000 1.215 115 L CA -0.899 53.507 54.840 -0.723 0.000 0.823 115 L CB -0.493 40.512 42.059 -1.756 0.000 1.099 115 L HN -0.064 nan 8.230 nan 0.000 0.483 116 P HA -0.012 nan 4.420 nan 0.000 0.258 116 P C -0.733 176.755 177.300 0.313 0.000 1.187 116 P CA 0.361 63.533 63.100 0.120 0.000 0.767 116 P CB 0.648 32.425 31.700 0.129 0.000 0.770 117 V N 3.939 123.963 119.914 0.183 0.000 2.789 117 V HA 0.432 4.550 4.120 -0.003 0.000 0.311 117 V C -0.608 175.538 176.094 0.087 0.000 1.073 117 V CA -0.812 61.584 62.300 0.159 0.000 0.921 117 V CB 2.287 34.199 31.823 0.148 0.000 1.009 117 V HN 0.651 nan 8.190 nan 0.000 0.426 118 E N 3.260 123.499 120.200 0.065 0.000 2.187 118 E HA 0.454 4.802 4.350 -0.003 0.000 0.268 118 E C -0.587 176.034 176.600 0.035 0.000 0.896 118 E CA -0.573 55.854 56.400 0.046 0.000 0.766 118 E CB 1.955 31.680 29.700 0.041 0.000 1.142 118 E HN 0.659 nan 8.360 nan 0.000 0.408 119 T N 3.336 117.910 114.554 0.033 0.000 2.919 119 T HA 0.362 4.710 4.350 -0.003 0.000 0.302 119 T C 0.294 175.008 174.700 0.024 0.000 1.031 119 T CA -0.519 61.598 62.100 0.030 0.000 1.127 119 T CB 0.088 68.974 68.868 0.030 0.000 0.952 119 T HN 0.508 nan 8.240 nan 0.000 0.540 120 L N 0.000 121.236 121.223 0.022 0.000 2.949 120 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 120 L CA 0.000 54.850 54.840 0.017 0.000 0.813 120 L CB 0.000 42.065 42.059 0.010 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502