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 3c0d_1_H DATA FIRST_RESID 4 DATA SEQUENCE LTKVKLCQLD DLXPFIGATV LIEGERVALF YIPDSGVYAV QDWDPIGKAY DATA SEQUENCE VXSRGIVGDI NGEXCVASPL YKQHFSLKSG QCLEDEAHCL KTWRVTVDDN DATA SEQUENCE QVCYLA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.858 176.870 -0.020 0.000 1.165 4 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 4 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 5 T N -0.470 114.061 114.554 -0.040 0.000 3.193 5 T HA 0.303 4.653 4.350 0.000 0.000 0.332 5 T C -0.609 174.020 174.700 -0.119 0.000 1.208 5 T CA -0.805 61.255 62.100 -0.068 0.000 1.080 5 T CB 2.847 71.671 68.868 -0.073 0.000 1.180 5 T HN 0.054 nan 8.240 nan 0.000 0.469 6 K N 1.483 121.819 120.400 -0.107 0.000 2.154 6 K HA 0.702 5.022 4.320 0.000 0.000 0.264 6 K C -0.776 175.699 176.600 -0.208 0.000 1.008 6 K CA -0.734 55.471 56.287 -0.137 0.000 0.937 6 K CB 1.151 33.609 32.500 -0.071 0.000 1.002 6 K HN 0.273 nan 8.250 nan 0.000 0.469 7 V N 3.760 123.491 119.914 -0.305 0.000 2.524 7 V HA 0.110 4.230 4.120 0.000 0.000 0.297 7 V C -0.560 175.473 176.094 -0.101 0.000 1.035 7 V CA -1.273 60.848 62.300 -0.299 0.000 0.867 7 V CB 1.579 32.997 31.823 -0.676 0.000 1.004 7 V HN 0.666 nan 8.190 nan 0.000 0.426 8 K N 3.486 123.867 120.400 -0.032 0.000 2.543 8 K HA 0.019 4.340 4.320 0.000 0.000 0.279 8 K C 0.280 176.926 176.600 0.077 0.000 1.001 8 K CA 0.258 56.553 56.287 0.014 0.000 1.088 8 K CB 0.858 33.359 32.500 0.001 0.000 0.863 8 K HN 0.545 nan 8.250 nan 0.000 0.488 9 L N 2.468 123.735 121.223 0.075 0.000 2.663 9 L HA 0.121 4.461 4.340 0.000 0.000 0.218 9 L C 0.310 177.181 176.870 0.002 0.000 1.043 9 L CA 0.794 55.682 54.840 0.080 0.000 0.876 9 L CB 0.458 42.593 42.059 0.127 0.000 1.263 9 L HN 0.975 nan 8.230 nan 0.000 0.486 10 C N -2.974 116.317 119.300 -0.015 0.000 3.271 10 C HA 0.577 5.038 4.460 0.000 0.000 0.362 10 C C -1.510 173.447 174.990 -0.055 0.000 1.567 10 C CA -0.883 58.108 59.018 -0.045 0.000 1.144 10 C CB 0.759 28.459 27.740 -0.066 0.000 1.807 10 C HN 0.185 nan 8.230 nan 0.000 0.423 11 Q N 0.999 120.755 119.800 -0.074 0.000 2.333 11 Q HA 0.406 4.746 4.340 0.000 0.000 0.265 11 Q C 0.404 176.325 176.000 -0.132 0.000 0.989 11 Q CA -0.541 55.211 55.803 -0.086 0.000 0.842 11 Q CB 1.812 30.505 28.738 -0.074 0.000 1.262 11 Q HN 0.804 nan 8.270 nan 0.000 0.451 12 L N 3.348 124.475 121.223 -0.160 0.000 2.263 12 L HA -0.206 4.134 4.340 0.000 0.000 0.216 12 L C 0.730 177.402 176.870 -0.330 0.000 1.111 12 L CA 2.185 56.858 54.840 -0.278 0.000 0.773 12 L CB -0.212 41.685 42.059 -0.269 0.000 0.906 12 L HN 0.616 nan 8.230 nan 0.000 0.439 13 D N -3.027 117.252 120.400 -0.202 0.000 2.340 13 D HA -0.053 4.587 4.640 0.000 0.000 0.220 13 D C 0.846 177.070 176.300 -0.127 0.000 1.039 13 D CA 0.274 54.178 54.000 -0.160 0.000 0.866 13 D CB -0.288 40.452 40.800 -0.100 0.000 0.913 13 D HN 0.302 nan 8.370 nan 0.000 0.523 14 D N 0.216 120.533 120.400 -0.138 0.000 2.463 14 D HA 0.228 4.868 4.640 0.000 0.000 0.224 14 D C 0.117 176.353 176.300 -0.108 0.000 1.174 14 D CA 0.045 53.983 54.000 -0.102 0.000 0.829 14 D CB 0.800 41.546 40.800 -0.090 0.000 0.993 14 D HN 0.268 nan 8.370 nan 0.000 0.497 18 F N -1.313 118.732 119.950 0.157 0.000 2.558 18 F HA -0.211 4.316 4.527 0.000 0.000 0.554 18 F C 0.481 176.419 175.800 0.229 0.000 0.517 18 F CA 0.534 58.639 58.000 0.176 0.000 1.084 18 F CB -1.265 37.801 39.000 0.111 0.000 1.821 18 F HN 0.271 nan 8.300 nan 0.000 0.262 19 I N 1.286 122.058 120.570 0.336 0.000 2.306 19 I HA 0.513 4.683 4.170 0.000 0.000 0.288 19 I C 1.017 177.139 176.117 0.008 0.000 1.036 19 I CA -0.405 61.009 61.300 0.190 0.000 1.221 19 I CB 0.422 38.498 38.000 0.127 0.000 1.385 19 I HN 0.159 nan 8.210 nan 0.000 0.472 20 G N 4.838 113.510 108.800 -0.214 0.000 2.353 20 G HA2 0.592 4.552 3.960 0.000 0.000 0.284 20 G HA3 0.592 4.552 3.960 0.000 0.000 0.284 20 G C -0.212 174.405 174.900 -0.472 0.000 1.172 20 G CA -0.247 44.336 45.100 -0.862 0.000 0.854 20 G HN 0.755 nan 8.290 nan 0.000 0.485 21 A N 2.082 124.678 122.820 -0.374 0.000 2.311 21 A HA 0.905 5.225 4.320 0.000 0.000 0.334 21 A C 0.567 178.011 177.584 -0.234 0.000 1.139 21 A CA -0.397 51.504 52.037 -0.227 0.000 0.830 21 A CB 1.225 20.131 19.000 -0.156 0.000 1.234 21 A HN 1.144 nan 8.150 nan 0.000 0.483 22 T N -1.052 113.399 114.554 -0.172 0.000 2.902 22 T HA 0.690 5.041 4.350 0.000 0.000 0.283 22 T C 0.090 174.691 174.700 -0.166 0.000 1.009 22 T CA -0.007 61.994 62.100 -0.165 0.000 1.051 22 T CB 0.912 69.701 68.868 -0.132 0.000 0.999 22 T HN 1.813 nan 8.240 nan 0.000 0.474 23 V N -0.261 119.535 119.914 -0.197 0.000 3.167 23 V HA 0.892 5.012 4.120 0.000 0.000 0.310 23 V C -1.503 174.443 176.094 -0.247 0.000 1.207 23 V CA -1.374 60.804 62.300 -0.203 0.000 1.059 23 V CB 1.710 33.408 31.823 -0.209 0.000 1.079 23 V HN 0.850 nan 8.190 nan 0.000 0.446 24 L N 1.375 122.458 121.223 -0.234 0.000 2.356 24 L HA 0.668 5.008 4.340 0.000 0.000 0.277 24 L C -0.721 175.982 176.870 -0.279 0.000 0.996 24 L CA -0.209 54.486 54.840 -0.241 0.000 0.822 24 L CB 1.463 43.420 42.059 -0.170 0.000 1.256 24 L HN 0.669 nan 8.230 nan 0.000 0.413 25 I N 4.581 124.934 120.570 -0.361 0.000 2.460 25 I HA 0.267 4.437 4.170 0.000 0.000 0.277 25 I C 0.001 176.012 176.117 -0.177 0.000 1.057 25 I CA -0.390 60.660 61.300 -0.415 0.000 1.179 25 I CB 0.434 37.958 38.000 -0.794 0.000 1.329 25 I HN 0.664 nan 8.210 nan 0.000 0.478 26 E N 4.475 124.628 120.200 -0.078 0.000 2.271 26 E HA -0.222 4.128 4.350 0.000 0.000 0.223 26 E C 0.857 177.455 176.600 -0.003 0.000 1.223 26 E CA 0.665 57.067 56.400 0.004 0.000 0.704 26 E CB -0.787 28.957 29.700 0.074 0.000 1.194 26 E HN 1.160 nan 8.360 nan 0.000 0.375 27 G N 0.741 109.516 108.800 -0.041 0.000 2.198 27 G HA2 -0.320 3.641 3.960 0.000 0.000 0.257 27 G HA3 -0.320 3.641 3.960 0.000 0.000 0.257 27 G C -0.148 174.731 174.900 -0.035 0.000 1.042 27 G CA 0.765 45.840 45.100 -0.041 0.000 0.791 27 G HN 0.384 nan 8.290 nan 0.000 0.502 28 E N -1.148 119.013 120.200 -0.066 0.000 2.292 28 E HA 0.593 4.943 4.350 0.000 0.000 0.272 28 E C -0.016 176.491 176.600 -0.155 0.000 0.881 28 E CA -1.229 55.151 56.400 -0.033 0.000 0.754 28 E CB 1.064 30.828 29.700 0.107 0.000 1.201 28 E HN 0.103 nan 8.360 nan 0.000 0.425 29 R N 2.078 122.529 120.500 -0.081 0.000 2.296 29 R HA 0.301 4.641 4.340 0.000 0.000 0.323 29 R C -1.318 174.881 176.300 -0.168 0.000 1.067 29 R CA -0.021 56.007 56.100 -0.120 0.000 0.946 29 R CB 0.341 30.648 30.300 0.011 0.000 0.991 29 R HN 0.199 nan 8.270 nan 0.000 0.448 30 V N 2.869 122.595 119.914 -0.314 0.000 2.735 30 V HA 0.723 4.844 4.120 0.000 0.000 0.310 30 V C -0.367 175.601 176.094 -0.211 0.000 1.061 30 V CA -1.191 60.867 62.300 -0.404 0.000 0.913 30 V CB 2.042 33.383 31.823 -0.804 0.000 1.005 30 V HN 0.822 nan 8.190 nan 0.000 0.428 31 A N 5.252 128.024 122.820 -0.081 0.000 2.288 31 A HA 0.834 5.154 4.320 0.000 0.000 0.320 31 A C -0.784 176.757 177.584 -0.072 0.000 1.217 31 A CA -0.453 51.537 52.037 -0.079 0.000 0.840 31 A CB 0.479 19.540 19.000 0.102 0.000 1.179 31 A HN 0.800 nan 8.150 nan 0.000 0.504 32 L N 2.489 123.576 121.223 -0.228 0.000 2.282 32 L HA 0.541 4.882 4.340 0.000 0.000 0.288 32 L C -1.195 175.516 176.870 -0.265 0.000 1.033 32 L CA -0.198 54.572 54.840 -0.117 0.000 0.807 32 L CB 1.103 43.097 42.059 -0.107 0.000 1.209 32 L HN 0.669 nan 8.230 nan 0.000 0.423 33 F N 2.348 122.365 119.950 0.112 0.000 2.520 33 F HA 0.366 4.893 4.527 0.000 0.000 0.322 33 F C -0.375 175.506 175.800 0.136 0.000 1.103 33 F CA -0.656 57.427 58.000 0.138 0.000 0.926 33 F CB 1.659 40.769 39.000 0.182 0.000 1.154 33 F HN 0.243 nan 8.300 nan 0.000 0.453 34 Y N 4.976 125.346 120.300 0.118 0.000 2.335 34 Y HA 0.689 5.239 4.550 0.000 0.000 0.338 34 Y C -1.450 174.424 175.900 -0.043 0.000 0.977 34 Y CA -1.517 56.578 58.100 -0.007 0.000 1.114 34 Y CB 0.782 39.213 38.460 -0.048 0.000 1.182 34 Y HN 0.340 nan 8.280 nan 0.000 0.463 35 I N 8.930 129.133 120.570 -0.612 0.000 2.418 35 I HA 0.289 4.459 4.170 0.000 0.000 0.287 35 I C -2.265 173.361 176.117 -0.818 0.000 1.008 35 I CA -2.654 58.279 61.300 -0.612 0.000 1.104 35 I CB 1.749 39.627 38.000 -0.203 0.000 1.264 35 I HN 0.540 nan 8.210 nan 0.000 0.438 36 P HA -0.003 nan 4.420 nan 0.000 0.269 36 P C 0.091 177.260 177.300 -0.218 0.000 1.376 36 P CA 0.925 63.733 63.100 -0.488 0.000 0.775 36 P CB 0.178 31.682 31.700 -0.327 0.000 1.345 37 D N -5.025 115.258 120.400 -0.194 0.000 1.847 37 D HA 0.005 4.645 4.640 0.000 0.000 0.433 37 D C 1.258 177.531 176.300 -0.045 0.000 1.046 37 D CA 0.104 54.054 54.000 -0.084 0.000 1.009 37 D CB -0.545 40.219 40.800 -0.059 0.000 1.834 37 D HN -0.125 nan 8.370 nan 0.000 0.542 38 S N 0.293 115.969 115.700 -0.040 0.000 2.362 38 S HA 0.459 4.929 4.470 0.000 0.000 0.221 38 S C 1.310 175.881 174.600 -0.050 0.000 1.032 38 S CA 1.287 59.527 58.200 0.067 0.000 0.973 38 S CB 0.246 63.607 63.200 0.267 0.000 0.849 38 S HN 0.851 nan 8.310 nan 0.000 0.465 39 G N 0.024 108.680 108.800 -0.239 0.000 2.343 39 G HA2 0.033 3.993 3.960 0.000 0.000 0.465 39 G HA3 0.033 3.993 3.960 0.000 0.000 0.465 39 G C -1.206 173.349 174.900 -0.575 0.000 1.282 39 G CA -0.769 44.138 45.100 -0.322 0.000 0.996 39 G HN 0.268 nan 8.290 nan 0.000 0.521 40 V N 0.767 120.458 119.914 -0.371 0.000 2.461 40 V HA 0.550 4.670 4.120 0.000 0.000 0.275 40 V C -0.576 175.291 176.094 -0.377 0.000 1.047 40 V CA -0.312 61.848 62.300 -0.233 0.000 0.955 40 V CB 0.683 32.506 31.823 -0.000 0.000 0.988 40 V HN 0.563 nan 8.190 nan 0.000 0.471 41 Y N 2.538 122.966 120.300 0.213 0.000 2.335 41 Y HA 0.695 5.245 4.550 0.000 0.000 0.338 41 Y C 0.394 176.458 175.900 0.273 0.000 0.977 41 Y CA -1.047 57.183 58.100 0.218 0.000 1.114 41 Y CB 1.790 40.358 38.460 0.180 0.000 1.182 41 Y HN 0.674 nan 8.280 nan 0.000 0.463 42 A N 3.740 126.808 122.820 0.415 0.000 2.256 42 A HA 0.737 5.057 4.320 0.000 0.000 0.317 42 A C -0.676 177.179 177.584 0.453 0.000 1.318 42 A CA -0.593 51.653 52.037 0.349 0.000 0.894 42 A CB -0.097 19.071 19.000 0.279 0.000 1.165 42 A HN 0.708 nan 8.150 nan 0.000 0.525 43 V N 1.332 121.487 119.914 0.401 0.000 2.960 43 V HA 0.696 4.816 4.120 0.000 0.000 0.315 43 V C -0.104 176.210 176.094 0.367 0.000 1.087 43 V CA -1.035 61.508 62.300 0.405 0.000 0.982 43 V CB 1.525 33.519 31.823 0.284 0.000 1.039 43 V HN 1.033 nan 8.190 nan 0.000 0.437 44 Q N 0.417 120.492 119.800 0.458 0.000 2.361 44 Q HA 0.109 4.449 4.340 0.000 0.000 0.276 44 Q C -0.018 176.119 176.000 0.228 0.000 1.022 44 Q CA 0.587 56.619 55.803 0.381 0.000 0.898 44 Q CB 0.683 29.669 28.738 0.414 0.000 1.246 44 Q HN 0.878 nan 8.270 nan 0.000 0.410 45 D N 2.300 122.835 120.400 0.225 0.000 2.349 45 D HA -0.024 4.617 4.640 0.000 0.000 0.215 45 D C -0.774 175.700 176.300 0.291 0.000 1.016 45 D CA -0.096 54.040 54.000 0.226 0.000 0.870 45 D CB 0.303 41.221 40.800 0.197 0.000 0.917 45 D HN 0.615 nan 8.370 nan 0.000 0.524 46 W N 2.012 123.366 121.300 0.091 0.000 2.342 46 W HA 0.236 4.896 4.660 0.001 0.000 0.310 46 W C -0.525 175.905 176.519 -0.149 0.000 1.128 46 W CA -0.814 56.470 57.345 -0.103 0.000 1.322 46 W CB 0.431 29.791 29.460 -0.166 0.000 1.251 46 W HN -0.118 nan 8.180 nan 0.000 0.439 47 D N 9.119 129.165 120.400 -0.589 0.000 2.349 47 D HA 0.001 4.641 4.640 0.000 0.000 0.266 47 D C -1.040 174.870 176.300 -0.651 0.000 1.293 47 D CA -1.863 51.798 54.000 -0.564 0.000 0.926 47 D CB 1.283 41.814 40.800 -0.449 0.000 1.090 47 D HN 0.226 nan 8.370 nan 0.000 0.502 48 P HA -0.067 nan 4.420 nan 0.000 0.231 48 P C -0.021 177.081 177.300 -0.331 0.000 1.158 48 P CA 0.696 63.682 63.100 -0.189 0.000 0.763 48 P CB 0.065 31.766 31.700 0.000 0.000 0.805 49 I N -1.733 118.666 120.570 -0.285 0.000 2.468 49 I HA 0.531 4.701 4.170 0.000 0.000 0.285 49 I C 1.015 177.100 176.117 -0.052 0.000 1.039 49 I CA -0.453 60.738 61.300 -0.181 0.000 1.074 49 I CB 1.863 39.807 38.000 -0.093 0.000 1.228 49 I HN -0.042 nan 8.210 nan 0.000 0.436 50 G N 3.999 112.804 108.800 0.010 0.000 2.491 50 G HA2 -0.197 3.763 3.960 0.000 0.000 0.203 50 G HA3 -0.197 3.763 3.960 0.000 0.000 0.203 50 G C 0.058 174.819 174.900 -0.232 0.000 1.052 50 G CA -0.425 44.691 45.100 0.026 0.000 0.675 50 G HN 0.472 nan 8.290 nan 0.000 0.504 51 K N -0.346 119.735 120.400 -0.533 0.000 4.326 51 K HA 0.205 4.526 4.320 0.000 0.000 0.299 51 K C -0.075 175.890 176.600 -1.057 0.000 1.005 51 K CA 1.569 57.323 56.287 -0.888 0.000 0.935 51 K CB -2.170 30.215 32.500 -0.192 0.000 1.551 51 K HN 2.375 nan 8.250 nan 0.000 0.438 52 A N 1.552 123.460 122.820 -1.519 0.000 2.590 52 A HA 0.526 4.846 4.320 0.000 0.000 0.296 52 A C -1.479 175.768 177.584 -0.563 0.000 1.050 52 A CA -0.998 50.585 52.037 -0.757 0.000 0.697 52 A CB 0.654 19.448 19.000 -0.343 0.000 1.277 52 A HN 0.217 nan 8.150 nan 0.000 0.411 53 Y N 1.114 121.441 120.300 0.044 0.000 2.640 53 Y HA 0.461 5.011 4.550 0.000 0.000 0.355 53 Y C 0.666 176.562 175.900 -0.006 0.000 1.088 53 Y CA 0.571 58.738 58.100 0.111 0.000 1.443 53 Y CB 0.555 39.120 38.460 0.174 0.000 1.224 53 Y HN 0.641 nan 8.280 nan 0.000 0.516 57 R N 2.142 122.707 120.500 0.107 0.000 2.362 57 R HA 0.419 4.760 4.340 0.000 0.000 0.227 57 R C 1.030 177.400 176.300 0.116 0.000 0.905 57 R CA 0.536 56.686 56.100 0.083 0.000 1.067 57 R CB 0.187 30.508 30.300 0.034 0.000 1.078 57 R HN 0.505 nan 8.270 nan 0.000 0.516 58 G N 0.789 109.704 108.800 0.192 0.000 2.537 58 G HA2 0.388 4.348 3.960 0.000 0.000 0.273 58 G HA3 0.388 4.348 3.960 0.000 0.000 0.273 58 G C -0.076 174.925 174.900 0.170 0.000 1.189 58 G CA -0.597 44.586 45.100 0.138 0.000 0.881 58 G HN 0.069 nan 8.290 nan 0.000 0.535 59 I N 0.919 121.543 120.570 0.090 0.000 2.312 59 I HA 0.097 4.267 4.170 0.000 0.000 0.291 59 I C -0.051 176.128 176.117 0.103 0.000 1.031 59 I CA -0.543 60.816 61.300 0.098 0.000 1.293 59 I CB 1.562 39.590 38.000 0.046 0.000 1.403 59 I HN -0.032 nan 8.210 nan 0.000 0.484 60 V N 6.371 126.384 119.914 0.165 0.000 2.397 60 V HA 0.382 4.502 4.120 0.000 0.000 0.262 60 V C 0.811 177.007 176.094 0.171 0.000 1.047 60 V CA -0.194 62.196 62.300 0.149 0.000 1.003 60 V CB 0.263 32.241 31.823 0.257 0.000 1.037 60 V HN 0.918 nan 8.190 nan 0.000 0.480 61 G N 2.886 111.762 108.800 0.127 0.000 2.617 61 G HA2 0.443 4.403 3.960 0.000 0.000 0.306 61 G HA3 0.443 4.403 3.960 0.000 0.000 0.306 61 G C -1.261 173.684 174.900 0.074 0.000 1.360 61 G CA -0.464 44.698 45.100 0.104 0.000 0.983 61 G HN 0.555 nan 8.290 nan 0.000 0.496 62 D N 2.645 123.082 120.400 0.062 0.000 2.380 62 D HA 0.224 4.864 4.640 0.000 0.000 0.230 62 D C 0.999 177.292 176.300 -0.013 0.000 1.154 62 D CA -0.318 53.699 54.000 0.028 0.000 0.859 62 D CB 0.922 41.750 40.800 0.047 0.000 1.045 62 D HN 0.238 nan 8.370 nan 0.000 0.495 63 I N 2.893 123.432 120.570 -0.052 0.000 3.527 63 I HA -0.091 4.079 4.170 0.000 0.000 0.210 63 I C 0.464 176.545 176.117 -0.060 0.000 1.029 63 I CA 0.081 61.326 61.300 -0.091 0.000 1.433 63 I CB -0.160 37.743 38.000 -0.161 0.000 1.300 63 I HN 0.239 nan 8.210 nan 0.000 0.418 64 N N 0.507 119.170 118.700 -0.062 0.000 2.527 64 N HA 0.355 5.096 4.740 0.000 0.000 0.236 64 N C 0.399 175.889 175.510 -0.033 0.000 0.999 64 N CA 0.704 53.728 53.050 -0.043 0.000 0.935 64 N CB 1.331 39.790 38.487 -0.046 0.000 1.132 64 N HN 0.703 nan 8.380 nan 0.000 0.511 65 G N 1.841 110.628 108.800 -0.021 0.000 5.218 65 G HA2 -0.436 3.524 3.960 0.000 0.000 0.342 65 G HA3 -0.436 3.524 3.960 0.000 0.000 0.342 65 G C 0.491 175.381 174.900 -0.017 0.000 1.391 65 G CA 0.803 45.894 45.100 -0.014 0.000 1.096 65 G HN 0.631 nan 8.290 nan 0.000 0.831 69 V N 2.762 122.661 119.914 -0.026 0.000 2.435 69 V HA 0.833 4.953 4.120 0.000 0.000 0.290 69 V C 0.321 176.428 176.094 0.023 0.000 1.030 69 V CA 0.146 62.386 62.300 -0.100 0.000 0.881 69 V CB 1.482 33.064 31.823 -0.402 0.000 0.983 69 V HN 1.340 nan 8.190 nan 0.000 0.445 70 A N 5.152 127.951 122.820 -0.036 0.000 2.279 70 A HA 0.581 4.901 4.320 0.000 0.000 0.306 70 A C 0.462 177.988 177.584 -0.096 0.000 1.300 70 A CA 0.136 52.025 52.037 -0.247 0.000 0.925 70 A CB 0.433 19.219 19.000 -0.357 0.000 1.152 70 A HN 1.294 nan 8.150 nan 0.000 0.544 71 S N 3.935 119.624 115.700 -0.019 0.000 2.552 71 S HA 0.198 4.669 4.470 0.000 0.000 0.289 71 S C -0.845 173.726 174.600 -0.048 0.000 1.304 71 S CA -0.565 57.648 58.200 0.022 0.000 1.063 71 S CB 0.534 63.819 63.200 0.141 0.000 0.848 71 S HN 0.609 nan 8.310 nan 0.000 0.499 72 P HA 0.031 nan 4.420 nan 0.000 0.231 72 P C 1.315 178.523 177.300 -0.153 0.000 1.168 72 P CA 0.510 63.559 63.100 -0.085 0.000 0.779 72 P CB 0.139 31.804 31.700 -0.060 0.000 0.844 73 L N -1.464 119.623 121.223 -0.228 0.000 2.022 73 L HA -0.054 4.286 4.340 0.000 0.000 0.204 73 L C 1.606 178.109 176.870 -0.611 0.000 1.076 73 L CA 1.526 56.078 54.840 -0.479 0.000 0.749 73 L CB -0.798 40.903 42.059 -0.596 0.000 0.903 73 L HN -0.102 nan 8.230 nan 0.000 0.439 74 Y N -0.486 119.787 120.300 -0.045 0.000 2.720 74 Y HA 0.203 4.753 4.550 0.000 0.000 0.268 74 Y C 0.307 176.184 175.900 -0.038 0.000 1.142 74 Y CA -1.166 56.912 58.100 -0.037 0.000 1.193 74 Y CB 0.058 38.496 38.460 -0.035 0.000 1.176 74 Y HN 0.020 nan 8.280 nan 0.000 0.542 75 K N -1.428 118.988 120.400 0.027 0.000 3.193 75 K HA -0.272 4.048 4.320 0.000 0.000 0.294 75 K C 0.106 176.653 176.600 -0.088 0.000 1.185 75 K CA 0.568 56.834 56.287 -0.034 0.000 0.866 75 K CB -1.585 30.917 32.500 0.003 0.000 1.227 75 K HN 0.483 nan 8.250 nan 0.000 0.467 76 Q N 0.149 119.924 119.800 -0.041 0.000 2.677 76 Q HA 0.256 4.596 4.340 0.000 0.000 0.187 76 Q C 0.314 176.137 176.000 -0.294 0.000 1.146 76 Q CA 0.409 56.152 55.803 -0.099 0.000 1.224 76 Q CB 0.350 29.023 28.738 -0.109 0.000 1.268 76 Q HN 0.256 nan 8.270 nan 0.000 0.674 77 H N -0.783 118.150 119.070 -0.228 0.000 2.966 77 H HA 0.366 4.922 4.556 0.000 0.000 0.347 77 H C -1.320 173.789 175.328 -0.365 0.000 1.048 77 H CA -0.321 55.636 56.048 -0.152 0.000 1.295 77 H CB 0.660 30.357 29.762 -0.109 0.000 1.744 77 H HN 0.378 nan 8.280 nan 0.000 0.513 78 F N 0.493 120.481 119.950 0.063 0.000 2.561 78 F HA 0.284 4.811 4.527 0.000 0.000 0.321 78 F C 0.719 176.512 175.800 -0.011 0.000 1.065 78 F CA -0.816 57.200 58.000 0.026 0.000 0.934 78 F CB 2.102 41.109 39.000 0.011 0.000 1.215 78 F HN 0.272 nan 8.300 nan 0.000 0.471 79 S N 2.960 118.750 115.700 0.150 0.000 2.475 79 S HA 0.571 5.042 4.470 0.000 0.000 0.281 79 S C -0.573 174.009 174.600 -0.030 0.000 1.198 79 S CA -0.703 57.510 58.200 0.022 0.000 1.063 79 S CB 0.062 63.256 63.200 -0.011 0.000 0.972 79 S HN 0.536 nan 8.310 nan 0.000 0.486 80 L N 4.740 125.875 121.223 -0.147 0.000 2.439 80 L HA 0.322 4.663 4.340 0.000 0.000 0.269 80 L C 1.161 177.802 176.870 -0.382 0.000 1.179 80 L CA -0.466 54.226 54.840 -0.246 0.000 0.828 80 L CB 0.178 42.016 42.059 -0.368 0.000 1.106 80 L HN 0.787 nan 8.230 nan 0.000 0.467 81 K N 1.158 121.422 120.400 -0.227 0.000 3.077 81 K HA -0.226 4.094 4.320 0.000 0.000 0.264 81 K C 0.290 176.847 176.600 -0.071 0.000 1.008 81 K CA 0.962 57.178 56.287 -0.118 0.000 0.740 81 K CB -0.973 31.355 32.500 -0.287 0.000 1.273 81 K HN 0.964 nan 8.250 nan 0.000 0.477 82 S N -3.481 112.205 115.700 -0.023 0.000 4.026 82 S HA 0.183 4.654 4.470 0.000 0.000 0.198 82 S C 1.167 175.795 174.600 0.045 0.000 1.069 82 S CA 1.169 59.370 58.200 0.001 0.000 1.200 82 S CB -0.310 62.877 63.200 -0.021 0.000 1.385 82 S HN 1.092 nan 8.310 nan 0.000 0.449 83 G N 1.364 110.210 108.800 0.076 0.000 2.284 83 G HA2 -0.291 3.669 3.960 0.000 0.000 0.247 83 G HA3 -0.291 3.669 3.960 0.000 0.000 0.247 83 G C 0.016 175.050 174.900 0.223 0.000 1.012 83 G CA 0.824 46.013 45.100 0.148 0.000 0.618 83 G HN 0.994 nan 8.290 nan 0.000 0.521 84 Q N 1.583 121.460 119.800 0.129 0.000 2.269 84 Q HA 0.367 4.707 4.340 0.000 0.000 0.300 84 Q C 1.035 177.083 176.000 0.079 0.000 1.070 84 Q CA 0.456 56.320 55.803 0.101 0.000 0.957 84 Q CB -0.079 28.680 28.738 0.034 0.000 1.131 84 Q HN 0.705 nan 8.270 nan 0.000 0.377 85 C N 4.200 123.511 119.300 0.018 0.000 2.640 85 C HA 0.427 4.888 4.460 0.000 0.000 0.330 85 C C 0.581 175.425 174.990 -0.244 0.000 1.416 85 C CA -0.711 58.117 59.018 -0.315 0.000 2.396 85 C CB -0.405 27.142 27.740 -0.322 0.000 2.330 85 C HN 0.967 nan 8.230 nan 0.000 0.704 86 L N 1.997 123.020 121.223 -0.333 0.000 2.439 86 L HA 0.360 4.701 4.340 0.000 0.000 0.261 86 L C 0.286 177.080 176.870 -0.126 0.000 1.153 86 L CA -0.314 54.426 54.840 -0.166 0.000 0.808 86 L CB 0.366 42.359 42.059 -0.110 0.000 1.126 86 L HN 0.614 nan 8.230 nan 0.000 0.460 87 E N 3.607 123.759 120.200 -0.081 0.000 3.355 87 E HA -0.173 4.177 4.350 0.000 0.000 0.234 87 E C -0.839 175.727 176.600 -0.055 0.000 0.952 87 E CA 0.982 57.346 56.400 -0.060 0.000 0.928 87 E CB -0.953 28.719 29.700 -0.046 0.000 0.873 87 E HN 0.617 nan 8.360 nan 0.000 0.525 88 D N 1.865 122.231 120.400 -0.055 0.000 3.018 88 D HA -0.025 4.615 4.640 0.000 0.000 0.188 88 D C 0.692 176.963 176.300 -0.047 0.000 1.300 88 D CA -0.177 53.799 54.000 -0.040 0.000 1.411 88 D CB -0.276 40.520 40.800 -0.006 0.000 1.234 88 D HN 0.122 nan 8.370 nan 0.000 0.695 89 E N 1.297 121.466 120.200 -0.052 0.000 2.095 89 E HA -0.291 4.059 4.350 0.000 0.000 0.212 89 E C 2.097 178.656 176.600 -0.069 0.000 1.044 89 E CA 2.745 59.116 56.400 -0.049 0.000 0.857 89 E CB -0.024 29.647 29.700 -0.047 0.000 0.764 89 E HN 0.580 nan 8.360 nan 0.000 0.462 90 A N 1.019 123.754 122.820 -0.141 0.000 1.886 90 A HA -0.274 4.047 4.320 0.000 0.000 0.240 90 A C 0.802 178.201 177.584 -0.308 0.000 1.875 90 A CA 2.331 54.194 52.037 -0.291 0.000 0.760 90 A CB -1.222 17.477 19.000 -0.502 0.000 0.849 90 A HN 0.450 nan 8.150 nan 0.000 0.505 91 H N -2.401 116.719 119.070 0.082 0.000 2.472 91 H HA 0.528 5.084 4.556 0.000 0.000 0.335 91 H C -0.479 174.973 175.328 0.207 0.000 1.136 91 H CA -0.052 56.092 56.048 0.160 0.000 1.264 91 H CB 1.043 30.948 29.762 0.239 0.000 1.486 91 H HN 0.570 nan 8.280 nan 0.000 0.517 92 C N 4.365 123.872 119.300 0.346 0.000 3.006 92 C HA 0.368 4.829 4.460 0.000 0.000 0.359 92 C C -0.943 174.183 174.990 0.227 0.000 1.103 92 C CA -0.767 58.425 59.018 0.289 0.000 1.286 92 C CB 0.014 27.848 27.740 0.156 0.000 1.694 92 C HN 0.744 nan 8.230 nan 0.000 0.511 93 L N 4.593 125.936 121.223 0.200 0.000 2.349 93 L HA 0.400 4.740 4.340 0.000 0.000 0.275 93 L C 0.472 177.405 176.870 0.105 0.000 1.115 93 L CA -0.170 54.730 54.840 0.100 0.000 0.820 93 L CB 0.632 42.702 42.059 0.018 0.000 1.135 93 L HN 0.706 nan 8.230 nan 0.000 0.445 94 K N 2.019 122.478 120.400 0.098 0.000 2.382 94 K HA 0.183 4.503 4.320 0.000 0.000 0.275 94 K C -0.187 176.421 176.600 0.013 0.000 1.009 94 K CA -0.197 56.068 56.287 -0.036 0.000 0.970 94 K CB 0.743 33.163 32.500 -0.133 0.000 0.934 94 K HN 0.769 nan 8.250 nan 0.000 0.479 95 T N 0.571 115.048 114.554 -0.129 0.000 2.893 95 T HA 0.436 4.786 4.350 0.000 0.000 0.291 95 T C -0.759 173.900 174.700 -0.069 0.000 1.028 95 T CA -0.975 61.180 62.100 0.092 0.000 0.995 95 T CB 0.667 69.606 68.868 0.120 0.000 1.051 95 T HN 0.565 nan 8.240 nan 0.000 0.470 96 W N 1.019 122.378 121.300 0.100 0.000 2.639 96 W HA 0.517 5.177 4.660 0.000 0.000 0.347 96 W C 0.187 176.785 176.519 0.131 0.000 1.067 96 W CA -0.957 56.448 57.345 0.099 0.000 1.218 96 W CB 2.211 31.705 29.460 0.057 0.000 1.393 96 W HN 0.549 nan 8.180 nan 0.000 0.557 97 R N 1.534 122.229 120.500 0.325 0.000 2.296 97 R HA 0.264 4.605 4.340 0.000 0.000 0.323 97 R C -0.589 175.882 176.300 0.286 0.000 1.067 97 R CA 0.017 56.266 56.100 0.247 0.000 0.946 97 R CB 0.176 30.583 30.300 0.179 0.000 0.991 97 R HN 0.230 nan 8.270 nan 0.000 0.448 98 V N 0.928 120.979 119.914 0.228 0.000 2.483 98 V HA 0.676 4.797 4.120 0.000 0.000 0.297 98 V C 0.134 176.297 176.094 0.115 0.000 1.027 98 V CA -0.881 61.533 62.300 0.190 0.000 0.855 98 V CB 1.472 33.400 31.823 0.175 0.000 0.995 98 V HN 0.824 nan 8.190 nan 0.000 0.424 99 T N 1.617 116.226 114.554 0.091 0.000 2.937 99 T HA 0.905 5.255 4.350 0.000 0.000 0.283 99 T C -0.397 174.323 174.700 0.034 0.000 1.012 99 T CA -0.755 61.376 62.100 0.052 0.000 0.997 99 T CB 2.003 70.893 68.868 0.038 0.000 1.136 99 T HN 0.862 nan 8.240 nan 0.000 0.551 100 V N 0.553 120.478 119.914 0.019 0.000 3.114 100 V HA 0.558 4.678 4.120 0.000 0.000 0.308 100 V C -0.793 175.302 176.094 0.002 0.000 1.168 100 V CA -0.788 61.517 62.300 0.007 0.000 1.015 100 V CB 2.249 34.077 31.823 0.008 0.000 1.050 100 V HN 1.098 nan 8.190 nan 0.000 0.433 101 D N -0.175 120.221 120.400 -0.007 0.000 3.577 101 D HA 0.142 4.782 4.640 0.000 0.000 0.195 101 D C 0.818 177.111 176.300 -0.012 0.000 1.366 101 D CA -0.273 53.722 54.000 -0.008 0.000 1.184 101 D CB 0.199 40.992 40.800 -0.012 0.000 1.206 101 D HN 0.581 nan 8.370 nan 0.000 0.525 102 D N 0.486 120.877 120.400 -0.015 0.000 2.088 102 D HA -0.136 4.504 4.640 0.000 0.000 0.191 102 D C 0.670 176.954 176.300 -0.027 0.000 0.992 102 D CA 1.512 55.501 54.000 -0.018 0.000 0.831 102 D CB 0.147 40.935 40.800 -0.019 0.000 0.973 102 D HN 0.447 nan 8.370 nan 0.000 0.447 103 N N -0.418 118.259 118.700 -0.038 0.000 2.228 103 N HA -0.047 4.693 4.740 0.000 0.000 0.237 103 N C -0.866 174.606 175.510 -0.063 0.000 1.382 103 N CA -0.225 52.788 53.050 -0.061 0.000 0.787 103 N CB -0.191 38.256 38.487 -0.067 0.000 1.320 103 N HN -0.024 nan 8.380 nan 0.000 0.507 104 Q N 1.640 121.414 119.800 -0.043 0.000 2.430 104 Q HA 0.377 4.717 4.340 0.000 0.000 0.245 104 Q C -1.027 174.957 176.000 -0.026 0.000 1.021 104 Q CA -0.437 55.345 55.803 -0.035 0.000 0.867 104 Q CB 1.077 29.801 28.738 -0.025 0.000 1.210 104 Q HN 0.143 nan 8.270 nan 0.000 0.487 105 V N 4.476 124.372 119.914 -0.029 0.000 2.508 105 V HA 0.282 4.402 4.120 0.000 0.000 0.281 105 V C 0.175 176.287 176.094 0.030 0.000 1.041 105 V CA -0.378 61.917 62.300 -0.007 0.000 1.016 105 V CB 0.341 32.149 31.823 -0.024 0.000 0.984 105 V HN 0.900 nan 8.190 nan 0.000 0.478 106 C N 4.076 123.408 119.300 0.054 0.000 3.119 106 C HA 0.898 5.358 4.460 0.000 0.000 0.359 106 C C -0.562 174.540 174.990 0.187 0.000 1.486 106 C CA -0.944 58.123 59.018 0.082 0.000 1.556 106 C CB 1.846 29.590 27.740 0.006 0.000 2.063 106 C HN 0.913 nan 8.230 nan 0.000 0.454 107 Y N -0.963 119.364 120.300 0.045 0.000 2.482 107 Y HA 0.760 5.310 4.550 0.000 0.000 0.334 107 Y C -1.483 174.471 175.900 0.090 0.000 1.091 107 Y CA -1.185 56.969 58.100 0.090 0.000 1.027 107 Y CB 0.105 38.630 38.460 0.109 0.000 1.306 107 Y HN 0.570 nan 8.280 nan 0.000 0.446 108 L N 4.412 125.697 121.223 0.103 0.000 2.395 108 L HA 0.880 5.220 4.340 0.000 0.000 0.269 108 L C 0.310 177.210 176.870 0.050 0.000 1.133 108 L CA -0.219 54.618 54.840 -0.004 0.000 0.812 108 L CB 1.129 43.224 42.059 0.059 0.000 1.125 108 L HN 0.998 nan 8.230 nan 0.000 0.452 109 A N 0.000 122.801 122.820 -0.032 0.000 2.254 109 A HA 0.000 4.320 4.320 0.000 0.000 0.244 109 A CA 0.000 52.068 52.037 0.051 0.000 0.836 109 A CB 0.000 19.048 19.000 0.080 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486