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 1vqp_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 2 S N -1.096 114.601 115.700 -0.005 0.000 2.461 2 S HA 0.229 4.699 4.470 -0.000 0.000 0.228 2 S C 0.773 175.371 174.600 -0.005 0.000 1.005 2 S CA 1.033 59.231 58.200 -0.005 0.000 0.942 2 S CB -0.274 62.923 63.200 -0.005 0.000 0.776 2 S HN 0.760 nan 8.310 nan 0.000 0.514 3 S N 0.246 115.942 115.700 -0.005 0.000 2.697 3 S HA 0.640 5.110 4.470 -0.000 0.000 0.289 3 S C -0.609 173.989 174.600 -0.003 0.000 1.149 3 S CA -0.863 57.334 58.200 -0.005 0.000 0.850 3 S CB 1.367 64.563 63.200 -0.007 0.000 1.151 3 S HN 0.139 nan 8.310 nan 0.000 0.491 4 N N -0.410 118.289 118.700 -0.001 0.000 2.365 4 N HA 0.316 5.056 4.740 -0.000 0.000 0.257 4 N C 0.316 175.831 175.510 0.009 0.000 1.287 4 N CA 0.050 53.102 53.050 0.004 0.000 0.882 4 N CB 0.526 39.016 38.487 0.005 0.000 1.250 4 N HN 0.907 nan 8.380 nan 0.000 0.507 5 G N 0.475 109.274 108.800 -0.002 0.000 2.667 5 G HA2 0.135 4.095 3.960 -0.000 0.000 0.250 5 G HA3 0.135 4.095 3.960 -0.000 0.000 0.250 5 G C -1.317 173.575 174.900 -0.014 0.000 1.212 5 G CA -0.784 44.312 45.100 -0.007 0.000 0.874 5 G HN 0.097 nan 8.290 nan 0.000 0.561 6 P HA -0.037 nan 4.420 nan 0.000 0.218 6 P C 1.411 178.576 177.300 -0.224 0.000 1.148 6 P CA 0.860 63.870 63.100 -0.151 0.000 0.822 6 P CB 0.134 31.712 31.700 -0.204 0.000 0.784 7 L N -1.156 119.982 121.223 -0.141 0.000 2.653 7 L HA 0.136 4.476 4.340 -0.000 0.000 0.231 7 L C 1.050 177.873 176.870 -0.079 0.000 1.153 7 L CA -0.229 54.535 54.840 -0.127 0.000 0.933 7 L CB -0.549 41.446 42.059 -0.106 0.000 1.175 7 L HN 0.018 nan 8.230 nan 0.000 0.473 8 E N 1.961 122.127 120.200 -0.057 0.000 2.415 8 E HA 0.009 4.359 4.350 -0.000 0.000 0.260 8 E C 0.999 177.581 176.600 -0.030 0.000 1.016 8 E CA 0.920 57.301 56.400 -0.033 0.000 0.924 8 E CB 0.779 30.469 29.700 -0.016 0.000 0.961 8 E HN 0.414 nan 8.360 nan 0.000 0.459 9 G N 3.909 112.693 108.800 -0.026 0.000 2.160 9 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.251 9 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.251 9 G C 0.638 175.522 174.900 -0.026 0.000 1.008 9 G CA 0.900 45.987 45.100 -0.021 0.000 0.724 9 G HN 0.694 nan 8.290 nan 0.000 0.514 10 T N -2.642 111.888 114.554 -0.039 0.000 3.186 10 T HA 0.367 4.717 4.350 -0.000 0.000 0.257 10 T C 1.727 176.404 174.700 -0.038 0.000 1.029 10 T CA 0.654 62.726 62.100 -0.046 0.000 0.916 10 T CB 0.423 69.245 68.868 -0.077 0.000 1.041 10 T HN 0.424 nan 8.240 nan 0.000 0.562 11 R N 1.311 121.794 120.500 -0.029 0.000 2.115 11 R HA -0.119 4.221 4.340 -0.000 0.000 0.239 11 R C 2.433 178.721 176.300 -0.019 0.000 1.133 11 R CA 2.335 58.422 56.100 -0.023 0.000 0.935 11 R CB -1.159 29.131 30.300 -0.017 0.000 0.853 11 R HN 0.538 nan 8.270 nan 0.000 0.433 12 G N 1.513 110.305 108.800 -0.014 0.000 2.434 12 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.214 12 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.214 12 G C 1.338 176.233 174.900 -0.007 0.000 1.202 12 G CA 1.183 46.278 45.100 -0.008 0.000 0.788 12 G HN 0.546 nan 8.290 nan 0.000 0.539 13 K N 0.207 120.602 120.400 -0.008 0.000 2.281 13 K HA 0.074 4.394 4.320 -0.000 0.000 0.203 13 K C 1.660 178.250 176.600 -0.016 0.000 1.046 13 K CA 1.061 57.346 56.287 -0.004 0.000 0.938 13 K CB -0.254 32.247 32.500 0.001 0.000 0.737 13 K HN 0.376 nan 8.250 nan 0.000 0.458 14 L N 0.470 121.674 121.223 -0.031 0.000 2.857 14 L HA 0.265 4.605 4.340 -0.000 0.000 0.249 14 L C 0.231 177.086 176.870 -0.026 0.000 1.172 14 L CA -0.416 54.398 54.840 -0.043 0.000 0.980 14 L CB 0.298 42.314 42.059 -0.073 0.000 1.299 14 L HN 0.125 nan 8.230 nan 0.000 0.535 15 K N 0.986 121.378 120.400 -0.015 0.000 2.164 15 K HA 0.314 4.634 4.320 -0.000 0.000 0.258 15 K C -0.440 176.160 176.600 0.001 0.000 0.951 15 K CA -0.520 55.762 56.287 -0.008 0.000 0.844 15 K CB 1.611 34.106 32.500 -0.008 0.000 1.099 15 K HN 0.008 nan 8.250 nan 0.000 0.435 16 N N 2.014 120.716 118.700 0.003 0.000 2.524 16 N HA 0.100 4.840 4.740 -0.000 0.000 0.283 16 N C -1.072 174.442 175.510 0.007 0.000 1.142 16 N CA -0.534 52.521 53.050 0.008 0.000 0.984 16 N CB 0.875 39.368 38.487 0.010 0.000 1.155 16 N HN 0.246 nan 8.380 nan 0.000 0.467 17 K N 2.504 122.909 120.400 0.009 0.000 2.350 17 K HA 0.116 4.436 4.320 -0.000 0.000 0.279 17 K C -1.690 174.914 176.600 0.007 0.000 1.027 17 K CA -1.546 54.745 56.287 0.007 0.000 0.969 17 K CB 0.753 33.258 32.500 0.009 0.000 0.954 17 K HN 0.296 nan 8.250 nan 0.000 0.474 18 P HA -0.274 nan 4.420 nan 0.000 0.222 18 P C 0.370 177.674 177.300 0.005 0.000 1.155 18 P CA 1.668 64.770 63.100 0.004 0.000 0.890 18 P CB 0.201 31.903 31.700 0.003 0.000 0.790 19 R N -1.115 119.388 120.500 0.006 0.000 2.235 19 R HA -0.037 4.303 4.340 -0.000 0.000 0.213 19 R C 0.863 177.168 176.300 0.008 0.000 1.059 19 R CA 0.896 57.000 56.100 0.007 0.000 0.997 19 R CB -0.323 29.981 30.300 0.007 0.000 0.884 19 R HN 0.315 nan 8.270 nan 0.000 0.462 20 D N 0.320 120.726 120.400 0.010 0.000 2.368 20 D HA -0.021 4.619 4.640 -0.000 0.000 0.218 20 D C 0.302 176.609 176.300 0.012 0.000 1.112 20 D CA -0.011 53.996 54.000 0.012 0.000 0.834 20 D CB 0.307 41.117 40.800 0.016 0.000 0.953 20 D HN 0.047 nan 8.370 nan 0.000 0.505 21 R N 1.292 121.798 120.500 0.009 0.000 2.643 21 R HA 0.343 4.683 4.340 -0.000 0.000 0.270 21 R C 0.374 176.678 176.300 0.008 0.000 1.061 21 R CA 0.759 56.864 56.100 0.008 0.000 1.107 21 R CB 0.470 30.773 30.300 0.005 0.000 0.999 21 R HN 0.180 nan 8.270 nan 0.000 0.460 22 G N 1.502 110.307 108.800 0.007 0.000 2.619 22 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.686 22 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.686 22 G C -0.785 174.120 174.900 0.008 0.000 1.256 22 G CA -0.447 44.657 45.100 0.007 0.000 0.826 22 G HN 0.655 nan 8.290 nan 0.000 0.619 23 T N 1.816 116.374 114.554 0.007 0.000 2.867 23 T HA 0.348 4.698 4.350 -0.000 0.000 0.290 23 T C 1.136 175.839 174.700 0.006 0.000 1.025 23 T CA 1.065 63.169 62.100 0.006 0.000 1.146 23 T CB 0.332 69.203 68.868 0.005 0.000 1.024 23 T HN 0.944 nan 8.240 nan 0.000 0.519 24 S N 4.203 119.906 115.700 0.005 0.000 2.601 24 S HA 0.353 4.823 4.470 -0.000 0.000 0.271 24 S C -1.970 172.632 174.600 0.002 0.000 1.305 24 S CA -1.186 57.016 58.200 0.004 0.000 1.022 24 S CB 0.469 63.670 63.200 0.001 0.000 0.940 24 S HN 0.506 nan 8.310 nan 0.000 0.525 25 P HA 0.169 nan 4.420 nan 0.000 0.264 25 P C -2.002 175.299 177.300 0.001 0.000 1.193 25 P CA -0.930 62.172 63.100 0.003 0.000 0.763 25 P CB -0.016 31.687 31.700 0.006 0.000 0.810 26 P HA -0.164 nan 4.420 nan 0.000 0.222 26 P C 1.527 178.827 177.300 0.000 0.000 1.147 26 P CA 0.820 63.920 63.100 -0.000 0.000 0.790 26 P CB 0.154 31.854 31.700 -0.000 0.000 0.780 27 Q N 1.185 120.984 119.800 -0.001 0.000 2.045 27 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 27 Q C 2.262 178.259 176.000 -0.004 0.000 0.991 27 Q CA 2.108 57.907 55.803 -0.006 0.000 0.851 27 Q CB -0.477 28.257 28.738 -0.007 0.000 0.911 27 Q HN 0.243 nan 8.270 nan 0.000 0.418 28 R N -0.746 119.759 120.500 0.008 0.000 2.280 28 R HA 0.093 4.433 4.340 -0.000 0.000 0.207 28 R C 1.638 177.965 176.300 0.046 0.000 1.043 28 R CA 0.997 57.115 56.100 0.030 0.000 1.006 28 R CB -0.263 30.066 30.300 0.047 0.000 0.885 28 R HN 0.218 nan 8.270 nan 0.000 0.467 29 A N 0.983 123.817 122.820 0.023 0.000 2.208 29 A HA 0.160 4.480 4.320 -0.000 0.000 0.209 29 A C 1.629 179.244 177.584 0.052 0.000 1.161 29 A CA 0.310 52.364 52.037 0.027 0.000 0.782 29 A CB 0.402 19.402 19.000 -0.001 0.000 0.816 29 A HN 0.178 nan 8.150 nan 0.000 0.477 30 V N -0.519 119.416 119.914 0.035 0.000 3.556 30 V HA 0.078 4.198 4.120 -0.000 0.000 0.287 30 V C 0.552 176.649 176.094 0.005 0.000 1.422 30 V CA 0.081 62.397 62.300 0.027 0.000 1.038 30 V CB -0.050 31.775 31.823 0.004 0.000 0.850 30 V HN 0.501 nan 8.190 nan 0.000 0.437 31 E N 2.204 122.384 120.200 -0.033 0.000 2.481 31 E HA -0.033 4.317 4.350 -0.000 0.000 0.263 31 E C -0.019 176.437 176.600 -0.241 0.000 0.992 31 E CA 0.645 56.924 56.400 -0.202 0.000 0.938 31 E CB 0.327 29.837 29.700 -0.317 0.000 0.933 31 E HN 0.332 nan 8.360 nan 0.000 0.453 32 E N 3.154 123.154 120.200 -0.334 0.000 2.179 32 E HA 0.325 4.675 4.350 -0.000 0.000 0.275 32 E C -0.771 175.567 176.600 -0.436 0.000 0.945 32 E CA -0.501 55.816 56.400 -0.138 0.000 0.792 32 E CB 0.889 30.573 29.700 -0.026 0.000 1.125 32 E HN 0.359 nan 8.360 nan 0.000 0.397 33 F N 0.881 120.860 119.950 0.050 0.000 2.561 33 F HA 0.311 4.838 4.527 -0.000 0.000 0.321 33 F C 0.601 176.411 175.800 0.017 0.000 1.065 33 F CA -0.910 57.009 58.000 -0.135 0.000 0.934 33 F CB 1.597 40.291 39.000 -0.510 0.000 1.215 33 F HN 0.127 nan 8.300 nan 0.000 0.471 34 D N 0.529 121.031 120.400 0.171 0.000 2.268 34 D HA 0.196 4.836 4.640 -0.000 0.000 0.249 34 D C -0.913 175.447 176.300 0.099 0.000 1.008 34 D CA -0.473 53.602 54.000 0.126 0.000 0.939 34 D CB 1.145 41.987 40.800 0.070 0.000 1.170 34 D HN 0.367 nan 8.370 nan 0.000 0.468 35 D N -0.369 120.084 120.400 0.088 0.000 2.506 35 D HA 0.303 4.943 4.640 -0.000 0.000 0.234 35 D C 1.582 177.897 176.300 0.026 0.000 1.143 35 D CA 1.048 55.083 54.000 0.057 0.000 0.871 35 D CB 0.482 41.311 40.800 0.048 0.000 1.190 35 D HN 0.654 nan 8.370 nan 0.000 0.459 36 G N 1.465 110.267 108.800 0.003 0.000 2.253 36 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.251 36 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.251 36 G C 0.286 175.168 174.900 -0.029 0.000 0.998 36 G CA 0.098 45.190 45.100 -0.013 0.000 0.621 36 G HN 0.560 nan 8.290 nan 0.000 0.524 37 E N 1.223 121.408 120.200 -0.025 0.000 2.392 37 E HA 0.302 4.652 4.350 -0.000 0.000 0.264 37 E C 0.100 176.633 176.600 -0.112 0.000 1.024 37 E CA -0.137 56.239 56.400 -0.041 0.000 0.903 37 E CB 0.477 30.187 29.700 0.017 0.000 0.963 37 E HN 0.050 nan 8.360 nan 0.000 0.432 38 K N 2.208 122.532 120.400 -0.126 0.000 2.258 38 K HA 0.230 4.550 4.320 -0.000 0.000 0.284 38 K C -0.416 176.005 176.600 -0.298 0.000 1.051 38 K CA -0.352 55.822 56.287 -0.189 0.000 0.923 38 K CB 1.017 33.420 32.500 -0.162 0.000 1.046 38 K HN 0.357 nan 8.250 nan 0.000 0.474 39 V N 0.099 119.794 119.914 -0.364 0.000 2.638 39 V HA 0.419 4.539 4.120 -0.000 0.000 0.306 39 V C -0.469 175.418 176.094 -0.345 0.000 1.052 39 V CA -1.065 60.957 62.300 -0.463 0.000 0.885 39 V CB 1.269 32.688 31.823 -0.673 0.000 0.999 39 V HN 0.749 nan 8.190 nan 0.000 0.424 40 H N 4.026 123.005 119.070 -0.152 0.000 2.610 40 H HA 0.613 5.169 4.556 0.000 0.000 0.336 40 H C -0.782 174.484 175.328 -0.104 0.000 1.087 40 H CA -0.392 55.596 56.048 -0.100 0.000 1.405 40 H CB 1.511 31.250 29.762 -0.037 0.000 1.460 40 H HN 0.528 nan 8.280 nan 0.000 0.538 41 L N 3.493 124.722 121.223 0.011 0.000 2.282 41 L HA 0.345 4.684 4.340 -0.000 0.000 0.288 41 L C -0.245 176.753 176.870 0.214 0.000 1.033 41 L CA -0.279 54.526 54.840 -0.057 0.000 0.807 41 L CB 0.980 42.699 42.059 -0.567 0.000 1.209 41 L HN 0.531 nan 8.230 nan 0.000 0.423 42 K N 3.917 124.575 120.400 0.431 0.000 2.651 42 K HA 0.476 4.796 4.320 -0.000 0.000 0.259 42 K C -1.160 175.675 176.600 0.392 0.000 1.017 42 K CA -0.262 56.263 56.287 0.397 0.000 0.897 42 K CB 0.784 33.413 32.500 0.215 0.000 1.262 42 K HN 0.442 nan 8.250 nan 0.000 0.460 43 I N 2.581 123.277 120.570 0.210 0.000 2.692 43 I HA 0.041 4.211 4.170 -0.000 0.000 0.284 43 I C 0.233 176.466 176.117 0.194 0.000 1.159 43 I CA 0.166 61.464 61.300 -0.003 0.000 1.423 43 I CB 0.579 38.323 38.000 -0.427 0.000 1.380 43 I HN 0.629 nan 8.210 nan 0.000 0.580 44 D N 8.635 129.292 120.400 0.428 0.000 2.396 44 D HA 0.218 4.858 4.640 -0.000 0.000 0.225 44 D C -1.723 174.663 176.300 0.142 0.000 1.121 44 D CA -2.280 51.843 54.000 0.205 0.000 0.853 44 D CB 1.722 42.587 40.800 0.109 0.000 1.043 44 D HN 0.145 nan 8.370 nan 0.000 0.500 45 P HA -0.164 nan 4.420 nan 0.000 0.218 45 P C 1.091 178.412 177.300 0.035 0.000 1.154 45 P CA 1.214 64.330 63.100 0.027 0.000 0.872 45 P CB 0.335 32.044 31.700 0.015 0.000 0.790 46 S N -1.572 114.154 115.700 0.042 0.000 2.481 46 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 46 S C 0.847 175.473 174.600 0.044 0.000 0.996 46 S CA 0.473 58.692 58.200 0.032 0.000 0.942 46 S CB -0.348 62.866 63.200 0.022 0.000 0.768 46 S HN -0.057 nan 8.310 nan 0.000 0.520 47 V N 3.447 123.412 119.914 0.084 0.000 2.348 47 V HA 0.199 4.319 4.120 -0.000 0.000 0.270 47 V C -1.721 174.465 176.094 0.153 0.000 1.037 47 V CA -1.612 60.751 62.300 0.105 0.000 0.872 47 V CB 1.060 32.907 31.823 0.040 0.000 1.002 47 V HN 0.111 nan 8.190 nan 0.000 0.464 48 P HA -0.058 nan 4.420 nan 0.000 0.213 48 P C 0.387 177.717 177.300 0.049 0.000 1.170 48 P CA 1.120 64.245 63.100 0.042 0.000 0.893 48 P CB 0.219 31.934 31.700 0.025 0.000 0.784 49 N N -1.448 117.302 118.700 0.084 0.000 2.447 49 N HA 0.303 5.043 4.740 -0.000 0.000 0.271 49 N C 1.222 176.839 175.510 0.178 0.000 1.226 49 N CA 0.590 53.692 53.050 0.087 0.000 0.980 49 N CB 0.054 38.580 38.487 0.064 0.000 1.206 49 N HN 0.192 nan 8.380 nan 0.000 0.558 50 G N -0.112 108.767 108.800 0.132 0.000 2.162 50 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 50 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 50 G C 0.124 175.132 174.900 0.180 0.000 0.976 50 G CA 0.140 45.359 45.100 0.199 0.000 0.655 50 G HN 0.543 nan 8.290 nan 0.000 0.533 51 R N -0.605 119.844 120.500 -0.084 0.000 2.637 51 R HA 0.616 4.956 4.340 -0.000 0.000 0.269 51 R C 0.729 176.939 176.300 -0.151 0.000 1.089 51 R CA 0.206 56.046 56.100 -0.433 0.000 1.177 51 R CB 0.287 30.233 30.300 -0.591 0.000 1.091 51 R HN 0.409 nan 8.270 nan 0.000 0.540 52 F N -2.339 117.585 119.950 -0.043 0.000 2.585 52 F HA 0.345 4.872 4.527 -0.000 0.000 0.350 52 F C 0.436 176.290 175.800 0.091 0.000 1.074 52 F CA -1.399 56.663 58.000 0.102 0.000 1.032 52 F CB 0.188 39.302 39.000 0.190 0.000 1.330 52 F HN 0.288 nan 8.300 nan 0.000 0.495 53 H N 2.099 121.379 119.070 0.350 0.000 2.975 53 H HA 0.170 4.726 4.556 -0.000 0.000 0.303 53 H C -1.947 173.387 175.328 0.010 0.000 1.023 53 H CA -1.687 54.382 56.048 0.034 0.000 1.473 53 H CB 1.447 31.121 29.762 -0.147 0.000 1.498 53 H HN 0.278 nan 8.280 nan 0.000 0.549 54 P HA -0.203 nan 4.420 nan 0.000 0.218 54 P C 1.512 178.860 177.300 0.079 0.000 1.147 54 P CA 1.441 64.477 63.100 -0.106 0.000 0.827 54 P CB -0.017 31.539 31.700 -0.239 0.000 0.778 55 R N -1.197 119.395 120.500 0.153 0.000 2.193 55 R HA -0.095 4.245 4.340 -0.000 0.000 0.229 55 R C 1.121 177.401 176.300 -0.033 0.000 1.110 55 R CA 1.115 57.195 56.100 -0.033 0.000 0.988 55 R CB -0.436 29.694 30.300 -0.283 0.000 0.871 55 R HN 0.136 nan 8.270 nan 0.000 0.458 56 F N 0.562 120.687 119.950 0.291 0.000 2.765 56 F HA 0.179 4.706 4.527 0.000 0.000 0.302 56 F C 0.238 176.132 175.800 0.158 0.000 1.111 56 F CA -0.847 57.248 58.000 0.158 0.000 1.359 56 F CB -0.426 38.609 39.000 0.059 0.000 1.097 56 F HN -0.169 nan 8.300 nan 0.000 0.577 57 D N 0.188 120.878 120.400 0.484 0.000 2.533 57 D HA 0.329 4.969 4.640 -0.000 0.000 0.236 57 D C 1.373 177.791 176.300 0.197 0.000 1.137 57 D CA 1.690 55.929 54.000 0.398 0.000 0.867 57 D CB 0.542 41.501 40.800 0.264 0.000 1.170 57 D HN 0.426 nan 8.370 nan 0.000 0.474 58 G N 2.169 111.052 108.800 0.139 0.000 2.176 58 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.232 58 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.232 58 G C 0.373 175.294 174.900 0.036 0.000 0.986 58 G CA -0.295 44.844 45.100 0.065 0.000 0.643 58 G HN 0.490 nan 8.290 nan 0.000 0.522 59 Q N 0.587 120.397 119.800 0.017 0.000 2.354 59 Q HA 0.524 4.864 4.340 -0.000 0.000 0.244 59 Q C -0.216 175.774 176.000 -0.017 0.000 0.969 59 Q CA 0.590 56.378 55.803 -0.025 0.000 0.885 59 Q CB 1.062 29.735 28.738 -0.108 0.000 1.241 59 Q HN 0.228 nan 8.270 nan 0.000 0.461 60 T N 1.543 116.093 114.554 -0.006 0.000 2.977 60 T HA 0.497 4.847 4.350 -0.000 0.000 0.346 60 T C 0.091 174.740 174.700 -0.086 0.000 1.140 60 T CA -0.553 61.557 62.100 0.017 0.000 1.040 60 T CB 0.921 69.860 68.868 0.119 0.000 1.046 60 T HN 0.634 nan 8.240 nan 0.000 0.494 61 G N 1.503 110.211 108.800 -0.153 0.000 2.583 61 G HA2 0.659 4.619 3.960 -0.000 0.000 0.280 61 G HA3 0.659 4.619 3.960 -0.000 0.000 0.280 61 G C -0.737 174.063 174.900 -0.167 0.000 1.376 61 G CA -0.571 44.428 45.100 -0.167 0.000 1.043 61 G HN 0.501 nan 8.290 nan 0.000 0.538 62 T N 0.057 114.523 114.554 -0.147 0.000 2.841 62 T HA 0.413 4.763 4.350 -0.000 0.000 0.285 62 T C -0.158 174.474 174.700 -0.112 0.000 0.991 62 T CA -0.269 61.757 62.100 -0.125 0.000 0.966 62 T CB 1.710 70.526 68.868 -0.086 0.000 0.962 62 T HN 0.329 nan 8.240 nan 0.000 0.438 63 V N 3.868 123.711 119.914 -0.118 0.000 2.585 63 V HA 0.154 4.274 4.120 -0.000 0.000 0.296 63 V C 0.876 176.968 176.094 -0.004 0.000 1.035 63 V CA 0.317 62.579 62.300 -0.062 0.000 1.084 63 V CB 0.673 32.455 31.823 -0.068 0.000 0.953 63 V HN 0.876 nan 8.190 nan 0.000 0.483 64 E N 2.890 123.106 120.200 0.026 0.000 2.759 64 E HA 0.380 4.730 4.350 -0.000 0.000 0.220 64 E C 0.514 177.142 176.600 0.048 0.000 0.974 64 E CA 0.616 57.031 56.400 0.024 0.000 1.148 64 E CB 1.438 31.138 29.700 0.000 0.000 1.059 64 E HN 0.945 nan 8.360 nan 0.000 0.493 65 G N 1.531 110.386 108.800 0.092 0.000 2.362 65 G HA2 0.163 4.123 3.960 -0.000 0.000 0.288 65 G HA3 0.163 4.123 3.960 -0.000 0.000 0.288 65 G C -1.534 173.430 174.900 0.107 0.000 1.305 65 G CA -0.604 44.549 45.100 0.087 0.000 0.910 65 G HN 0.036 nan 8.290 nan 0.000 0.518 66 K N -1.328 119.090 120.400 0.030 0.000 2.533 66 K HA 0.788 5.108 4.320 -0.000 0.000 0.272 66 K C -1.048 175.525 176.600 -0.044 0.000 0.985 66 K CA -1.032 55.228 56.287 -0.045 0.000 0.876 66 K CB 2.447 34.816 32.500 -0.217 0.000 1.452 66 K HN 0.603 nan 8.250 nan 0.000 0.439 67 Q N 0.703 120.469 119.800 -0.057 0.000 2.397 67 Q HA 0.386 4.726 4.340 -0.000 0.000 0.260 67 Q C 0.002 175.973 176.000 -0.048 0.000 1.002 67 Q CA 0.382 56.165 55.803 -0.032 0.000 0.716 67 Q CB 1.234 29.970 28.738 -0.004 0.000 1.258 67 Q HN 0.978 nan 8.270 nan 0.000 0.477 68 G N 3.259 112.029 108.800 -0.051 0.000 2.531 68 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.274 68 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.274 68 G C 0.174 175.018 174.900 -0.094 0.000 1.159 68 G CA 0.294 45.364 45.100 -0.051 0.000 0.969 68 G HN 0.685 nan 8.290 nan 0.000 0.554 69 D N 1.813 122.162 120.400 -0.086 0.000 2.350 69 D HA 0.430 5.070 4.640 -0.000 0.000 0.213 69 D C 1.502 177.687 176.300 -0.192 0.000 1.031 69 D CA 0.958 54.881 54.000 -0.129 0.000 0.861 69 D CB 0.181 40.946 40.800 -0.058 0.000 0.926 69 D HN 0.782 nan 8.370 nan 0.000 0.520 70 A N 0.121 122.869 122.820 -0.120 0.000 2.272 70 A HA 0.455 4.775 4.320 -0.000 0.000 0.275 70 A C -0.706 176.775 177.584 -0.172 0.000 1.096 70 A CA -0.220 51.786 52.037 -0.052 0.000 0.822 70 A CB 0.389 19.418 19.000 0.048 0.000 1.088 70 A HN -0.007 nan 8.150 nan 0.000 0.495 71 Y N -0.177 120.168 120.300 0.074 0.000 2.487 71 Y HA 0.422 4.972 4.550 -0.000 0.000 0.337 71 Y C 0.431 176.343 175.900 0.019 0.000 1.076 71 Y CA -0.379 57.750 58.100 0.047 0.000 1.115 71 Y CB 1.864 40.346 38.460 0.036 0.000 1.235 71 Y HN 0.488 nan 8.280 nan 0.000 0.468 72 K N 2.426 122.928 120.400 0.170 0.000 2.281 72 K HA 0.529 4.849 4.320 -0.000 0.000 0.272 72 K C -1.436 175.190 176.600 0.043 0.000 1.048 72 K CA -0.526 55.807 56.287 0.076 0.000 0.898 72 K CB 1.368 33.895 32.500 0.045 0.000 1.128 72 K HN 0.318 nan 8.250 nan 0.000 0.460 73 V N 3.125 123.029 119.914 -0.018 0.000 2.448 73 V HA 0.152 4.272 4.120 -0.000 0.000 0.295 73 V C -0.493 175.526 176.094 -0.125 0.000 1.025 73 V CA -1.012 61.234 62.300 -0.090 0.000 0.859 73 V CB 1.729 33.459 31.823 -0.155 0.000 0.988 73 V HN 0.644 nan 8.190 nan 0.000 0.431 74 D N 4.782 125.112 120.400 -0.116 0.000 2.256 74 D HA 0.650 5.290 4.640 -0.000 0.000 0.250 74 D C -0.033 176.173 176.300 -0.157 0.000 1.093 74 D CA 0.170 54.096 54.000 -0.123 0.000 0.882 74 D CB 1.489 42.237 40.800 -0.086 0.000 1.185 74 D HN 0.621 nan 8.370 nan 0.000 0.437 75 I N -2.392 118.065 120.570 -0.187 0.000 3.264 75 I HA 0.662 4.832 4.170 -0.000 0.000 0.315 75 I C -1.245 174.774 176.117 -0.162 0.000 1.154 75 I CA -1.202 59.979 61.300 -0.198 0.000 0.962 75 I CB 2.142 39.960 38.000 -0.304 0.000 1.265 75 I HN -0.036 nan 8.210 nan 0.000 0.463 76 V N 2.185 122.024 119.914 -0.126 0.000 2.340 76 V HA 0.248 4.368 4.120 -0.000 0.000 0.277 76 V C -0.889 175.168 176.094 -0.061 0.000 1.017 76 V CA -0.162 62.088 62.300 -0.084 0.000 0.820 76 V CB 0.849 32.640 31.823 -0.054 0.000 1.028 76 V HN 0.735 nan 8.190 nan 0.000 0.436 77 D N 4.061 124.427 120.400 -0.056 0.000 2.359 77 D HA 0.452 5.092 4.640 -0.000 0.000 0.250 77 D C 1.163 177.482 176.300 0.033 0.000 1.264 77 D CA 1.805 55.822 54.000 0.029 0.000 0.911 77 D CB 0.832 41.700 40.800 0.112 0.000 1.056 77 D HN 0.752 nan 8.370 nan 0.000 0.499 78 G N 3.890 112.708 108.800 0.030 0.000 2.846 78 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.317 78 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.317 78 G C 0.965 175.869 174.900 0.006 0.000 1.210 78 G CA 0.465 45.577 45.100 0.020 0.000 0.972 78 G HN 0.905 nan 8.290 nan 0.000 0.567 79 G N 0.336 109.138 108.800 0.004 0.000 3.079 79 G HA2 0.487 4.447 3.960 -0.000 0.000 0.233 79 G HA3 0.487 4.447 3.960 -0.000 0.000 0.233 79 G C 0.451 175.346 174.900 -0.008 0.000 1.062 79 G CA 1.176 46.274 45.100 -0.003 0.000 0.809 79 G HN 0.737 nan 8.290 nan 0.000 0.535 80 K N 1.498 121.894 120.400 -0.006 0.000 2.185 80 K HA 0.381 4.701 4.320 -0.000 0.000 0.269 80 K C -0.433 176.148 176.600 -0.032 0.000 0.987 80 K CA -0.454 55.825 56.287 -0.012 0.000 0.865 80 K CB 1.042 33.542 32.500 -0.001 0.000 1.090 80 K HN 0.052 nan 8.250 nan 0.000 0.450 81 E N 3.471 123.648 120.200 -0.038 0.000 2.289 81 E HA 0.139 4.489 4.350 -0.000 0.000 0.278 81 E C -0.854 175.703 176.600 -0.071 0.000 1.032 81 E CA -0.017 56.347 56.400 -0.059 0.000 0.854 81 E CB 1.219 30.890 29.700 -0.047 0.000 1.046 81 E HN 0.370 nan 8.360 nan 0.000 0.409 82 K N 1.461 121.790 120.400 -0.118 0.000 2.477 82 K HA 0.394 4.714 4.320 -0.000 0.000 0.255 82 K C -1.024 175.483 176.600 -0.156 0.000 0.952 82 K CA -0.764 55.442 56.287 -0.136 0.000 0.826 82 K CB 2.327 34.706 32.500 -0.203 0.000 1.331 82 K HN 0.285 nan 8.250 nan 0.000 0.437 83 T N 2.171 116.658 114.554 -0.111 0.000 2.771 83 T HA 0.484 4.834 4.350 -0.000 0.000 0.281 83 T C -0.139 174.508 174.700 -0.089 0.000 0.982 83 T CA -0.521 61.525 62.100 -0.091 0.000 0.978 83 T CB 0.407 69.250 68.868 -0.041 0.000 0.930 83 T HN 0.306 nan 8.240 nan 0.000 0.447 84 I N 3.915 124.421 120.570 -0.107 0.000 2.404 84 I HA 0.394 4.564 4.170 -0.000 0.000 0.293 84 I C -0.383 175.750 176.117 0.026 0.000 0.992 84 I CA -1.078 60.188 61.300 -0.056 0.000 1.149 84 I CB 1.593 39.493 38.000 -0.167 0.000 1.315 84 I HN 0.339 nan 8.210 nan 0.000 0.446 85 I N 7.037 127.663 120.570 0.093 0.000 2.312 85 I HA 0.382 4.552 4.170 -0.000 0.000 0.291 85 I C -0.151 176.078 176.117 0.186 0.000 1.031 85 I CA -0.269 61.101 61.300 0.117 0.000 1.293 85 I CB 1.167 39.227 38.000 0.101 0.000 1.403 85 I HN 0.229 nan 8.210 nan 0.000 0.484 86 V N 6.630 126.671 119.914 0.211 0.000 2.891 86 V HA 0.509 4.629 4.120 -0.000 0.000 0.304 86 V C -0.036 176.255 176.094 0.329 0.000 1.171 86 V CA -0.401 62.082 62.300 0.306 0.000 0.943 86 V CB 2.532 34.569 31.823 0.357 0.000 1.037 86 V HN 0.912 nan 8.190 nan 0.000 0.427 87 T N 3.637 118.399 114.554 0.347 0.000 2.882 87 T HA 0.604 4.954 4.350 -0.000 0.000 0.287 87 T C 1.439 176.340 174.700 0.335 0.000 1.014 87 T CA 0.203 62.492 62.100 0.315 0.000 1.049 87 T CB 1.598 70.596 68.868 0.217 0.000 1.001 87 T HN 1.590 nan 8.240 nan 0.000 0.525 88 A N 1.873 124.931 122.820 0.398 0.000 1.958 88 A HA 0.007 4.327 4.320 -0.000 0.000 0.221 88 A C 2.646 180.349 177.584 0.199 0.000 1.178 88 A CA 2.135 54.415 52.037 0.405 0.000 0.642 88 A CB -1.604 17.674 19.000 0.463 0.000 0.816 88 A HN 1.377 nan 8.150 nan 0.000 0.453 89 A N -1.433 121.404 122.820 0.028 0.000 2.032 89 A HA -0.206 4.114 4.320 -0.000 0.000 0.221 89 A C 1.684 179.097 177.584 -0.285 0.000 1.165 89 A CA 1.641 53.568 52.037 -0.185 0.000 0.645 89 A CB -0.725 18.055 19.000 -0.367 0.000 0.807 89 A HN 0.713 nan 8.150 nan 0.000 0.453 90 H N -1.723 117.453 119.070 0.177 0.000 2.542 90 H HA 0.456 5.012 4.556 -0.000 0.000 0.283 90 H C -0.203 175.256 175.328 0.218 0.000 1.059 90 H CA -0.083 56.091 56.048 0.210 0.000 1.162 90 H CB -0.026 29.895 29.762 0.266 0.000 1.539 90 H HN 0.325 nan 8.280 nan 0.000 0.543 91 L N 0.961 122.294 121.223 0.184 0.000 2.319 91 L HA 0.581 4.921 4.340 -0.000 0.000 0.267 91 L C -0.017 176.903 176.870 0.083 0.000 1.011 91 L CA -0.990 53.864 54.840 0.023 0.000 0.818 91 L CB 1.932 43.819 42.059 -0.286 0.000 1.316 91 L HN -0.111 nan 8.230 nan 0.000 0.432 92 R N 1.350 121.854 120.500 0.007 0.000 2.535 92 R HA 0.395 4.735 4.340 -0.000 0.000 0.274 92 R C -1.089 175.218 176.300 0.012 0.000 1.090 92 R CA -0.914 55.262 56.100 0.127 0.000 0.930 92 R CB 2.326 32.733 30.300 0.178 0.000 1.223 92 R HN 0.613 nan 8.270 nan 0.000 0.441 93 R N 1.337 121.933 120.500 0.160 0.000 2.679 93 R HA -0.001 4.339 4.340 -0.000 0.000 0.268 93 R C 0.385 176.609 176.300 -0.127 0.000 1.044 93 R CA 0.208 56.339 56.100 0.051 0.000 1.105 93 R CB 0.675 31.063 30.300 0.147 0.000 0.989 93 R HN 0.480 nan 8.270 nan 0.000 0.447 94 Q N 2.444 122.071 119.800 -0.289 0.000 2.259 94 Q HA 0.080 4.420 4.340 -0.000 0.000 0.249 94 Q C -0.762 175.205 176.000 -0.054 0.000 0.914 94 Q CA -0.166 55.432 55.803 -0.342 0.000 0.904 94 Q CB 0.855 29.331 28.738 -0.436 0.000 1.213 94 Q HN 0.551 nan 8.270 nan 0.000 0.428 95 E N 0.000 120.237 120.200 0.061 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.433 56.400 0.056 0.000 0.976 95 E CB 0.000 29.715 29.700 0.025 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440