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 1qpl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.543 174.900 -0.596 0.000 0.946 1 G CA 0.000 44.769 45.100 -0.552 0.000 0.502 2 V N -0.135 119.521 119.914 -0.430 0.000 2.733 2 V HA 0.719 4.839 4.120 -0.000 0.000 0.306 2 V C -1.386 174.630 176.094 -0.129 0.000 1.084 2 V CA -0.525 61.623 62.300 -0.252 0.000 0.905 2 V CB 1.839 33.518 31.823 -0.241 0.000 1.010 2 V HN 0.842 nan 8.190 nan 0.000 0.424 3 Q N 3.904 123.660 119.800 -0.073 0.000 2.282 3 Q HA 0.721 5.061 4.340 -0.000 0.000 0.260 3 Q C -1.092 174.893 176.000 -0.024 0.000 0.964 3 Q CA -0.423 55.355 55.803 -0.042 0.000 0.880 3 Q CB 2.395 31.117 28.738 -0.027 0.000 1.286 3 Q HN 0.652 nan 8.270 nan 0.000 0.445 4 V N 2.671 122.574 119.914 -0.019 0.000 2.350 4 V HA 0.287 4.407 4.120 -0.000 0.000 0.285 4 V C -0.641 175.453 176.094 0.000 0.000 1.014 4 V CA -0.721 61.574 62.300 -0.009 0.000 0.831 4 V CB 1.334 33.154 31.823 -0.006 0.000 1.000 4 V HN 0.743 nan 8.190 nan 0.000 0.433 5 E N 2.760 122.962 120.200 0.004 0.000 2.063 5 E HA 0.288 4.637 4.350 -0.000 0.000 0.265 5 E C -0.325 176.282 176.600 0.011 0.000 0.919 5 E CA -0.510 55.894 56.400 0.008 0.000 0.756 5 E CB 1.093 30.798 29.700 0.008 0.000 1.120 5 E HN 0.638 nan 8.360 nan 0.000 0.414 6 T N 4.022 118.584 114.554 0.014 0.000 2.751 6 T HA 0.039 4.389 4.350 -0.000 0.000 0.279 6 T C 1.296 176.004 174.700 0.013 0.000 0.941 6 T CA 0.317 62.426 62.100 0.016 0.000 1.192 6 T CB 0.067 68.948 68.868 0.022 0.000 0.883 6 T HN 0.422 nan 8.240 nan 0.000 0.534 7 I N 1.455 122.032 120.570 0.012 0.000 2.270 7 I HA 0.015 4.184 4.170 -0.000 0.000 0.239 7 I C 1.605 177.728 176.117 0.010 0.000 1.080 7 I CA 0.601 61.907 61.300 0.011 0.000 1.383 7 I CB 0.119 38.128 38.000 0.014 0.000 1.097 7 I HN 0.449 nan 8.210 nan 0.000 0.420 8 S N 0.506 116.212 115.700 0.009 0.000 2.472 8 S HA 0.417 4.887 4.470 -0.000 0.000 0.303 8 S C -2.488 172.113 174.600 0.001 0.000 1.099 8 S CA -1.652 56.551 58.200 0.005 0.000 1.077 8 S CB 1.287 64.491 63.200 0.007 0.000 1.031 8 S HN -0.194 nan 8.310 nan 0.000 0.487 9 P HA 0.237 nan 4.420 nan 0.000 0.271 9 P C 0.156 177.445 177.300 -0.019 0.000 1.226 9 P CA 0.019 63.117 63.100 -0.005 0.000 0.765 9 P CB 0.601 32.299 31.700 -0.002 0.000 0.835 10 G N 1.975 110.754 108.800 -0.034 0.000 2.509 10 G HA2 0.017 3.977 3.960 -0.000 0.000 0.269 10 G HA3 0.017 3.977 3.960 -0.000 0.000 0.269 10 G C 0.731 175.580 174.900 -0.085 0.000 1.416 10 G CA -0.182 44.875 45.100 -0.072 0.000 1.052 10 G HN 0.380 nan 8.290 nan 0.000 0.542 11 D N -1.476 118.843 120.400 -0.136 0.000 2.144 11 D HA 0.068 4.708 4.640 -0.000 0.000 0.199 11 D C 2.111 178.343 176.300 -0.113 0.000 0.984 11 D CA 2.485 56.408 54.000 -0.128 0.000 0.834 11 D CB -0.252 40.444 40.800 -0.174 0.000 0.955 11 D HN 0.873 nan 8.370 nan 0.000 0.465 12 G N -0.571 108.133 108.800 -0.161 0.000 2.234 12 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.260 12 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.260 12 G C 1.402 176.317 174.900 0.025 0.000 0.987 12 G CA 0.626 45.701 45.100 -0.041 0.000 0.625 12 G HN 0.428 nan 8.290 nan 0.000 0.532 13 R N -0.771 119.673 120.500 -0.093 0.000 2.437 13 R HA 0.150 4.489 4.340 -0.000 0.000 0.184 13 R C 0.229 176.517 176.300 -0.020 0.000 0.850 13 R CA 0.765 56.885 56.100 0.032 0.000 1.073 13 R CB 0.165 30.477 30.300 0.020 0.000 1.336 13 R HN 0.305 nan 8.270 nan 0.000 0.640 14 T N 2.415 116.843 114.554 -0.209 0.000 2.727 14 T HA 0.338 4.688 4.350 -0.000 0.000 0.295 14 T C -0.613 173.858 174.700 -0.382 0.000 0.915 14 T CA 0.337 62.333 62.100 -0.174 0.000 1.066 14 T CB 0.104 68.889 68.868 -0.138 0.000 0.891 14 T HN -0.108 nan 8.240 nan 0.000 0.516 15 F N 2.845 122.789 119.950 -0.010 0.000 2.546 15 F HA 0.465 4.992 4.527 -0.001 0.000 0.320 15 F C -2.085 173.706 175.800 -0.014 0.000 1.076 15 F CA -2.819 55.176 58.000 -0.009 0.000 0.928 15 F CB 1.122 40.119 39.000 -0.004 0.000 1.189 15 F HN 0.324 nan 8.300 nan 0.000 0.465 16 P HA 0.044 nan 4.420 nan 0.000 0.264 16 P C -1.003 176.340 177.300 0.073 0.000 1.193 16 P CA -0.207 62.935 63.100 0.070 0.000 0.763 16 P CB 0.541 32.275 31.700 0.057 0.000 0.810 17 K N 2.739 123.158 120.400 0.032 0.000 2.110 17 K HA 0.256 4.576 4.320 -0.000 0.000 0.263 17 K C 0.131 176.739 176.600 0.013 0.000 0.975 17 K CA -0.934 55.369 56.287 0.026 0.000 0.895 17 K CB 0.816 33.326 32.500 0.016 0.000 1.060 17 K HN 0.263 nan 8.250 nan 0.000 0.448 18 R N 2.193 122.705 120.500 0.020 0.000 2.498 18 R HA -0.015 4.325 4.340 -0.000 0.000 0.334 18 R C 0.166 176.470 176.300 0.007 0.000 1.106 18 R CA 1.394 57.506 56.100 0.020 0.000 0.995 18 R CB -0.721 29.593 30.300 0.023 0.000 0.989 18 R HN 1.005 nan 8.270 nan 0.000 0.455 19 G N 2.497 111.295 108.800 -0.005 0.000 2.485 19 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.181 19 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.181 19 G C -0.009 174.866 174.900 -0.041 0.000 0.999 19 G CA -0.583 44.508 45.100 -0.016 0.000 0.721 19 G HN 0.545 nan 8.290 nan 0.000 0.486 20 Q N 0.522 120.288 119.800 -0.055 0.000 2.318 20 Q HA 0.572 4.911 4.340 -0.000 0.000 0.222 20 Q C -0.486 175.422 176.000 -0.154 0.000 1.003 20 Q CA 0.139 55.891 55.803 -0.085 0.000 0.936 20 Q CB 0.919 29.613 28.738 -0.073 0.000 1.204 20 Q HN 0.132 nan 8.270 nan 0.000 0.524 21 T N 1.037 115.487 114.554 -0.173 0.000 2.749 21 T HA 0.285 4.635 4.350 -0.000 0.000 0.287 21 T C -0.670 173.844 174.700 -0.310 0.000 0.970 21 T CA -0.460 61.483 62.100 -0.261 0.000 0.980 21 T CB 0.163 68.919 68.868 -0.186 0.000 0.924 21 T HN 0.526 nan 8.240 nan 0.000 0.456 22 C N 4.110 123.082 119.300 -0.546 0.000 2.307 22 C HA 0.551 5.010 4.460 -0.000 0.000 0.340 22 C C 0.508 175.341 174.990 -0.263 0.000 1.275 22 C CA -1.022 57.738 59.018 -0.431 0.000 1.811 22 C CB -0.333 27.044 27.740 -0.606 0.000 2.372 22 C HN 0.635 nan 8.230 nan 0.000 0.531 23 V N 5.490 125.347 119.914 -0.094 0.000 2.328 23 V HA 0.567 4.687 4.120 -0.000 0.000 0.278 23 V C 0.239 176.384 176.094 0.085 0.000 1.021 23 V CA -0.074 62.216 62.300 -0.016 0.000 0.838 23 V CB 0.806 32.597 31.823 -0.053 0.000 0.999 23 V HN 0.815 nan 8.190 nan 0.000 0.447 24 V N 1.805 121.866 119.914 0.245 0.000 3.126 24 V HA 0.752 4.872 4.120 -0.000 0.000 0.314 24 V C -1.080 175.257 176.094 0.405 0.000 1.138 24 V CA -0.717 61.778 62.300 0.326 0.000 1.034 24 V CB 2.549 34.646 31.823 0.456 0.000 1.075 24 V HN 0.723 nan 8.190 nan 0.000 0.442 25 H N 1.275 120.545 119.070 0.333 0.000 2.637 25 H HA 0.835 5.391 4.556 -0.000 0.000 0.363 25 H C -1.285 174.251 175.328 0.347 0.000 1.131 25 H CA -0.384 55.826 56.048 0.271 0.000 1.183 25 H CB 1.784 31.626 29.762 0.133 0.000 1.637 25 H HN 0.954 nan 8.280 nan 0.000 0.531 26 Y N -0.743 119.744 120.300 0.313 0.000 2.689 26 Y HA 0.591 5.141 4.550 -0.001 0.000 0.333 26 Y C -1.284 174.704 175.900 0.147 0.000 1.208 26 Y CA -0.987 57.259 58.100 0.243 0.000 1.055 26 Y CB 0.913 39.617 38.460 0.405 0.000 1.304 26 Y HN 0.587 nan 8.280 nan 0.000 0.455 27 T N -0.829 113.873 114.554 0.246 0.000 2.906 27 T HA 0.841 5.191 4.350 -0.000 0.000 0.295 27 T C -0.522 174.271 174.700 0.155 0.000 1.061 27 T CA -0.400 61.713 62.100 0.023 0.000 1.000 27 T CB 1.583 70.410 68.868 -0.069 0.000 1.103 27 T HN 1.501 nan 8.240 nan 0.000 0.486 28 G N 2.634 111.273 108.800 -0.269 0.000 2.590 28 G HA2 0.659 4.619 3.960 -0.000 0.000 0.310 28 G HA3 0.659 4.619 3.960 -0.000 0.000 0.310 28 G C -0.581 173.817 174.900 -0.836 0.000 1.347 28 G CA -1.109 43.510 45.100 -0.802 0.000 0.963 28 G HN 1.050 nan 8.290 nan 0.000 0.494 29 M N 1.554 120.963 119.600 -0.318 0.000 2.664 29 M HA 0.675 5.155 4.480 -0.000 0.000 0.279 29 M C -1.622 174.745 176.300 0.112 0.000 1.275 29 M CA -0.940 54.354 55.300 -0.010 0.000 0.829 29 M CB 1.751 34.320 32.600 -0.052 0.000 1.727 29 M HN 0.271 nan 8.290 nan 0.000 0.459 30 L N 0.656 121.947 121.223 0.114 0.000 2.365 30 L HA 0.429 4.769 4.340 -0.000 0.000 0.267 30 L C 1.432 178.320 176.870 0.030 0.000 1.033 30 L CA -0.570 54.305 54.840 0.059 0.000 0.802 30 L CB 0.887 42.969 42.059 0.039 0.000 1.267 30 L HN 0.821 nan 8.230 nan 0.000 0.457 31 E N 0.638 120.851 120.200 0.023 0.000 2.130 31 E HA -0.243 4.106 4.350 -0.000 0.000 0.196 31 E C 0.377 176.986 176.600 0.015 0.000 0.998 31 E CA 1.870 58.281 56.400 0.018 0.000 0.806 31 E CB -0.178 29.534 29.700 0.019 0.000 0.738 31 E HN 0.756 nan 8.360 nan 0.000 0.459 32 D N -0.764 119.645 120.400 0.015 0.000 2.652 32 D HA 0.134 4.774 4.640 -0.000 0.000 0.247 32 D C 1.100 177.408 176.300 0.013 0.000 1.232 32 D CA 0.502 54.510 54.000 0.012 0.000 0.863 32 D CB 0.160 40.966 40.800 0.011 0.000 1.023 32 D HN 0.219 nan 8.370 nan 0.000 0.474 33 G N 0.995 109.803 108.800 0.013 0.000 3.163 33 G HA2 -0.446 3.513 3.960 -0.000 0.000 0.227 33 G HA3 -0.446 3.513 3.960 -0.000 0.000 0.227 33 G C 0.446 175.355 174.900 0.015 0.000 1.300 33 G CA 0.203 45.309 45.100 0.009 0.000 0.867 33 G HN 0.493 nan 8.290 nan 0.000 0.533 34 K N 2.125 122.539 120.400 0.023 0.000 2.434 34 K HA 0.072 4.392 4.320 -0.000 0.000 0.266 34 K C 0.502 177.141 176.600 0.066 0.000 1.096 34 K CA 0.893 57.202 56.287 0.037 0.000 1.182 34 K CB 0.172 32.696 32.500 0.041 0.000 0.813 34 K HN 0.533 nan 8.250 nan 0.000 0.490 35 K N 2.582 123.000 120.400 0.031 0.000 2.118 35 K HA 0.189 4.509 4.320 -0.000 0.000 0.264 35 K C 0.529 177.166 176.600 0.061 0.000 1.000 35 K CA -0.402 55.874 56.287 -0.018 0.000 0.929 35 K CB 0.482 32.930 32.500 -0.087 0.000 1.021 35 K HN 0.589 nan 8.250 nan 0.000 0.463 36 F N -1.980 117.941 119.950 -0.048 0.000 2.871 36 F HA 0.419 4.946 4.527 -0.000 0.000 0.344 36 F C -0.522 175.264 175.800 -0.023 0.000 1.078 36 F CA -0.618 57.357 58.000 -0.043 0.000 1.149 36 F CB 0.889 39.851 39.000 -0.062 0.000 1.087 36 F HN 0.383 nan 8.300 nan 0.000 0.557 37 D N 0.065 120.172 120.400 -0.489 0.000 2.685 37 D HA 0.453 5.093 4.640 -0.000 0.000 0.236 37 D C -1.631 174.475 176.300 -0.323 0.000 1.233 37 D CA -0.128 53.696 54.000 -0.292 0.000 0.760 37 D CB 2.202 42.907 40.800 -0.158 0.000 1.410 37 D HN 0.026 nan 8.370 nan 0.000 0.439 38 S N 0.665 116.192 115.700 -0.289 0.000 2.599 38 S HA 0.347 4.817 4.470 -0.000 0.000 0.269 38 S C 0.583 174.967 174.600 -0.360 0.000 1.135 38 S CA 0.184 58.170 58.200 -0.357 0.000 1.027 38 S CB 0.499 63.558 63.200 -0.235 0.000 1.129 38 S HN 0.480 nan 8.310 nan 0.000 0.458 39 S N 4.786 120.165 115.700 -0.536 0.000 2.428 39 S HA -0.016 4.453 4.470 -0.000 0.000 0.230 39 S C 1.688 176.184 174.600 -0.174 0.000 1.014 39 S CA 0.200 58.250 58.200 -0.250 0.000 0.957 39 S CB -0.294 62.848 63.200 -0.097 0.000 0.784 39 S HN 0.768 nan 8.310 nan 0.000 0.499 40 R N 1.459 121.708 120.500 -0.420 0.000 2.096 40 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 40 R C 1.618 177.790 176.300 -0.213 0.000 1.127 40 R CA 1.767 57.557 56.100 -0.517 0.000 0.968 40 R CB -0.539 29.464 30.300 -0.495 0.000 0.861 40 R HN 0.436 nan 8.270 nan 0.000 0.440 41 D N 0.058 120.359 120.400 -0.165 0.000 2.178 41 D HA -0.124 4.516 4.640 -0.000 0.000 0.202 41 D C 1.469 177.738 176.300 -0.053 0.000 0.974 41 D CA 1.047 54.990 54.000 -0.096 0.000 0.841 41 D CB 0.040 40.784 40.800 -0.092 0.000 0.953 41 D HN 0.325 nan 8.370 nan 0.000 0.478 42 R N 0.015 120.490 120.500 -0.041 0.000 2.388 42 R HA 0.204 4.544 4.340 -0.000 0.000 0.247 42 R C 0.123 176.448 176.300 0.042 0.000 0.931 42 R CA -0.104 55.997 56.100 0.002 0.000 1.082 42 R CB -0.306 29.998 30.300 0.008 0.000 1.135 42 R HN -0.102 nan 8.270 nan 0.000 0.525 43 N N 1.060 119.793 118.700 0.056 0.000 2.690 43 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 43 N C -0.701 174.901 175.510 0.154 0.000 1.125 43 N CA 1.573 54.691 53.050 0.113 0.000 0.794 43 N CB -0.493 38.034 38.487 0.066 0.000 1.152 43 N HN 0.528 nan 8.380 nan 0.000 0.571 44 K N 1.143 121.646 120.400 0.171 0.000 2.425 44 K HA 0.372 4.692 4.320 -0.000 0.000 0.259 44 K C -2.821 173.890 176.600 0.185 0.000 0.978 44 K CA -1.633 54.736 56.287 0.136 0.000 0.883 44 K CB 1.620 34.183 32.500 0.104 0.000 1.110 44 K HN -0.249 nan 8.250 nan 0.000 0.436 45 P HA -0.007 nan 4.420 nan 0.000 0.271 45 P C -1.032 176.396 177.300 0.213 0.000 1.216 45 P CA -0.249 62.828 63.100 -0.037 0.000 0.776 45 P CB 0.282 31.805 31.700 -0.295 0.000 0.881 46 F N 3.884 123.988 119.950 0.256 0.000 2.445 46 F HA 0.259 4.786 4.527 -0.000 0.000 0.359 46 F C 0.244 176.234 175.800 0.316 0.000 1.101 46 F CA -0.129 58.062 58.000 0.319 0.000 1.177 46 F CB 0.391 39.688 39.000 0.495 0.000 1.110 46 F HN 0.095 nan 8.300 nan 0.000 0.522 47 K N 7.664 127.783 120.400 -0.470 0.000 2.244 47 K HA 0.571 4.890 4.320 -0.000 0.000 0.260 47 K C -1.473 174.779 176.600 -0.580 0.000 0.951 47 K CA -0.687 55.367 56.287 -0.387 0.000 0.826 47 K CB 1.947 34.323 32.500 -0.207 0.000 1.108 47 K HN 0.589 nan 8.250 nan 0.000 0.433 48 F N -0.765 118.890 119.950 -0.493 0.000 2.688 48 F HA 0.464 4.991 4.527 -0.000 0.000 0.308 48 F C -1.284 174.451 175.800 -0.108 0.000 1.117 48 F CA -1.322 56.485 58.000 -0.321 0.000 0.976 48 F CB 0.953 39.789 39.000 -0.274 0.000 1.291 48 F HN 0.260 nan 8.300 nan 0.000 0.439 49 M N 3.371 122.904 119.600 -0.111 0.000 2.314 49 M HA 0.429 4.909 4.480 -0.000 0.000 0.342 49 M C -0.916 175.385 176.300 0.002 0.000 1.171 49 M CA -0.972 54.239 55.300 -0.148 0.000 1.098 49 M CB 1.591 34.161 32.600 -0.050 0.000 1.559 49 M HN 0.710 nan 8.290 nan 0.000 0.459 50 L N 2.116 123.308 121.223 -0.052 0.000 2.349 50 L HA 0.451 4.791 4.340 -0.000 0.000 0.275 50 L C 0.978 177.904 176.870 0.093 0.000 1.115 50 L CA 1.247 56.145 54.840 0.097 0.000 0.820 50 L CB 0.961 43.050 42.059 0.050 0.000 1.135 50 L HN 0.955 nan 8.230 nan 0.000 0.445 51 G N 2.715 111.592 108.800 0.128 0.000 2.184 51 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 51 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 51 G C 0.910 175.850 174.900 0.067 0.000 0.975 51 G CA 0.436 45.586 45.100 0.083 0.000 0.642 51 G HN 0.544 nan 8.290 nan 0.000 0.536 52 K N 0.234 120.684 120.400 0.082 0.000 2.410 52 K HA 0.247 4.567 4.320 -0.000 0.000 0.200 52 K C 1.212 177.850 176.600 0.064 0.000 1.023 52 K CA 0.461 56.785 56.287 0.061 0.000 1.149 52 K CB 0.334 32.867 32.500 0.054 0.000 0.859 52 K HN 0.752 nan 8.250 nan 0.000 0.514 53 Q N 0.881 120.724 119.800 0.071 0.000 2.475 53 Q HA -0.220 4.120 4.340 -0.000 0.000 0.280 53 Q C -0.304 175.729 176.000 0.055 0.000 1.234 53 Q CA 0.729 56.562 55.803 0.050 0.000 0.873 53 Q CB -0.874 27.880 28.738 0.027 0.000 1.256 53 Q HN 0.385 nan 8.270 nan 0.000 0.475 54 E N -0.852 119.407 120.200 0.097 0.000 2.447 54 E HA 0.075 4.425 4.350 -0.000 0.000 0.195 54 E C 0.489 177.122 176.600 0.055 0.000 1.028 54 E CA 0.883 57.347 56.400 0.106 0.000 0.876 54 E CB 0.725 30.531 29.700 0.177 0.000 0.885 54 E HN 0.417 nan 8.360 nan 0.000 0.500 55 V N -1.384 118.527 119.914 -0.005 0.000 3.181 55 V HA 0.419 4.538 4.120 -0.000 0.000 0.308 55 V C 0.062 176.068 176.094 -0.146 0.000 1.214 55 V CA -1.537 60.656 62.300 -0.178 0.000 1.053 55 V CB 1.464 33.063 31.823 -0.373 0.000 1.069 55 V HN 0.085 nan 8.190 nan 0.000 0.441 56 I N -0.717 119.703 120.570 -0.250 0.000 2.836 56 I HA 0.357 4.527 4.170 -0.000 0.000 0.285 56 I C 1.668 177.762 176.117 -0.038 0.000 1.174 56 I CA -0.292 60.889 61.300 -0.199 0.000 1.405 56 I CB 0.321 38.112 38.000 -0.348 0.000 1.385 56 I HN 0.683 nan 8.210 nan 0.000 0.594 57 R N 3.493 123.980 120.500 -0.022 0.000 2.112 57 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 57 R C 2.139 178.573 176.300 0.223 0.000 1.137 57 R CA 2.305 58.443 56.100 0.063 0.000 0.944 57 R CB -1.097 29.163 30.300 -0.068 0.000 0.857 57 R HN 1.035 nan 8.270 nan 0.000 0.435 58 G N 0.016 108.987 108.800 0.285 0.000 2.476 58 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 58 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 58 G C 1.020 176.034 174.900 0.189 0.000 1.164 58 G CA 0.916 46.176 45.100 0.267 0.000 0.768 58 G HN 0.372 nan 8.290 nan 0.000 0.560 59 W N 1.054 122.299 121.300 -0.091 0.000 2.355 59 W HA 0.051 4.711 4.660 -0.000 0.000 0.309 59 W C 2.746 179.244 176.519 -0.035 0.000 1.206 59 W CA 1.144 58.388 57.345 -0.168 0.000 1.284 59 W CB -0.231 28.985 29.460 -0.406 0.000 1.145 59 W HN 0.169 nan 8.180 nan 0.000 0.502 60 E N 0.027 120.362 120.200 0.225 0.000 2.048 60 E HA -0.282 4.068 4.350 -0.000 0.000 0.202 60 E C 1.860 178.559 176.600 0.166 0.000 1.021 60 E CA 2.143 58.665 56.400 0.203 0.000 0.825 60 E CB -0.487 29.301 29.700 0.147 0.000 0.756 60 E HN 0.277 nan 8.360 nan 0.000 0.454 61 E N -0.121 120.167 120.200 0.146 0.000 2.051 61 E HA -0.047 4.303 4.350 -0.000 0.000 0.189 61 E C 2.088 178.730 176.600 0.070 0.000 0.979 61 E CA 1.363 57.831 56.400 0.113 0.000 0.803 61 E CB -0.720 29.066 29.700 0.143 0.000 0.761 61 E HN 0.213 nan 8.360 nan 0.000 0.451 62 G N 0.304 109.129 108.800 0.041 0.000 2.440 62 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 62 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 62 G C 1.662 176.546 174.900 -0.026 0.000 1.154 62 G CA 1.269 46.356 45.100 -0.021 0.000 0.767 62 G HN 0.263 nan 8.290 nan 0.000 0.552 63 V N 1.304 121.204 119.914 -0.023 0.000 2.591 63 V HA 0.022 4.141 4.120 -0.000 0.000 0.249 63 V C 3.226 179.389 176.094 0.116 0.000 1.053 63 V CA 1.517 63.831 62.300 0.023 0.000 1.068 63 V CB -0.546 31.340 31.823 0.106 0.000 0.689 63 V HN 0.460 nan 8.190 nan 0.000 0.462 64 A N 0.801 123.697 122.820 0.127 0.000 2.076 64 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 64 A C 1.940 179.608 177.584 0.141 0.000 1.160 64 A CA 1.709 53.823 52.037 0.130 0.000 0.653 64 A CB -0.378 18.681 19.000 0.099 0.000 0.801 64 A HN 0.789 nan 8.150 nan 0.000 0.455 65 Q N -1.773 118.101 119.800 0.122 0.000 2.186 65 Q HA 0.575 4.914 4.340 -0.000 0.000 0.241 65 Q C -0.161 176.035 176.000 0.326 0.000 0.849 65 Q CA -0.232 55.636 55.803 0.109 0.000 1.053 65 Q CB -0.068 28.661 28.738 -0.015 0.000 1.146 65 Q HN 0.530 nan 8.270 nan 0.000 0.475 66 M N 2.391 122.207 119.600 0.360 0.000 2.181 66 M HA 0.347 4.827 4.480 -0.000 0.000 0.323 66 M C -0.822 175.505 176.300 0.045 0.000 1.004 66 M CA -0.496 54.935 55.300 0.219 0.000 0.941 66 M CB 1.878 34.520 32.600 0.069 0.000 1.579 66 M HN 0.314 nan 8.290 nan 0.000 0.427 67 S N 3.234 118.744 115.700 -0.317 0.000 2.617 67 S HA 0.397 4.866 4.470 -0.000 0.000 0.269 67 S C 0.014 174.396 174.600 -0.364 0.000 1.292 67 S CA -1.022 56.658 58.200 -0.867 0.000 1.010 67 S CB 1.492 64.023 63.200 -1.114 0.000 0.944 67 S HN 0.697 nan 8.310 nan 0.000 0.536 68 V N 2.504 122.226 119.914 -0.319 0.000 2.788 68 V HA 0.441 4.561 4.120 -0.000 0.000 0.307 68 V C 1.489 177.507 176.094 -0.126 0.000 1.069 68 V CA 1.762 63.962 62.300 -0.167 0.000 1.173 68 V CB 0.020 31.762 31.823 -0.135 0.000 0.925 68 V HN 1.720 nan 8.190 nan 0.000 0.492 69 G N 3.450 112.206 108.800 -0.073 0.000 2.253 69 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.251 69 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.251 69 G C 0.451 175.329 174.900 -0.036 0.000 0.998 69 G CA 0.607 45.678 45.100 -0.047 0.000 0.621 69 G HN 1.132 nan 8.290 nan 0.000 0.524 70 Q N 0.500 120.268 119.800 -0.053 0.000 2.332 70 Q HA 0.500 4.840 4.340 -0.000 0.000 0.263 70 Q C 0.285 176.280 176.000 -0.008 0.000 0.979 70 Q CA -0.418 55.365 55.803 -0.033 0.000 0.885 70 Q CB 0.395 29.106 28.738 -0.046 0.000 1.218 70 Q HN 0.471 nan 8.270 nan 0.000 0.405 71 R N 2.104 122.606 120.500 0.003 0.000 2.393 71 R HA 0.677 5.016 4.340 -0.000 0.000 0.315 71 R C -1.808 174.499 176.300 0.011 0.000 0.952 71 R CA -0.183 55.926 56.100 0.016 0.000 0.842 71 R CB 1.353 31.667 30.300 0.024 0.000 1.163 71 R HN 0.644 nan 8.270 nan 0.000 0.450 72 A N 3.831 126.654 122.820 0.005 0.000 2.469 72 A HA 0.463 4.783 4.320 -0.000 0.000 0.299 72 A C -1.409 176.180 177.584 0.008 0.000 1.098 72 A CA -0.864 51.174 52.037 0.002 0.000 0.737 72 A CB 1.673 20.668 19.000 -0.008 0.000 1.312 72 A HN 0.680 nan 8.150 nan 0.000 0.414 73 K N 1.705 122.114 120.400 0.015 0.000 2.263 73 K HA 0.599 4.919 4.320 -0.000 0.000 0.272 73 K C -1.376 175.241 176.600 0.028 0.000 1.033 73 K CA -0.261 56.045 56.287 0.032 0.000 0.884 73 K CB 0.436 32.952 32.500 0.026 0.000 1.107 73 K HN 0.640 nan 8.250 nan 0.000 0.460 74 L N 4.050 125.306 121.223 0.055 0.000 2.282 74 L HA 0.343 4.683 4.340 -0.000 0.000 0.288 74 L C -0.228 176.701 176.870 0.099 0.000 1.033 74 L CA -0.706 54.167 54.840 0.056 0.000 0.807 74 L CB 1.743 43.819 42.059 0.029 0.000 1.209 74 L HN 0.650 nan 8.230 nan 0.000 0.423 75 T N 3.712 118.299 114.554 0.056 0.000 3.254 75 T HA 0.464 4.814 4.350 -0.000 0.000 0.385 75 T C 0.195 174.922 174.700 0.046 0.000 1.528 75 T CA -0.341 61.791 62.100 0.053 0.000 1.212 75 T CB -0.207 68.674 68.868 0.021 0.000 1.145 75 T HN 0.274 nan 8.240 nan 0.000 0.631 76 I N 2.957 123.596 120.570 0.116 0.000 2.496 76 I HA 0.180 4.349 4.170 -0.000 0.000 0.285 76 I C 1.132 177.308 176.117 0.099 0.000 1.080 76 I CA -0.460 60.908 61.300 0.114 0.000 1.404 76 I CB 0.674 38.829 38.000 0.258 0.000 1.403 76 I HN 0.510 nan 8.210 nan 0.000 0.539 77 S N 5.809 121.534 115.700 0.042 0.000 2.584 77 S HA 0.281 4.751 4.470 -0.000 0.000 0.273 77 S C -1.863 172.842 174.600 0.174 0.000 1.311 77 S CA -1.206 57.044 58.200 0.084 0.000 1.034 77 S CB 1.274 64.498 63.200 0.040 0.000 0.939 77 S HN 0.383 nan 8.310 nan 0.000 0.513 78 P HA -0.230 nan 4.420 nan 0.000 0.218 78 P C 1.149 178.554 177.300 0.174 0.000 1.154 78 P CA 1.752 64.958 63.100 0.176 0.000 0.872 78 P CB -0.126 31.678 31.700 0.173 0.000 0.790 79 D N -2.227 118.287 120.400 0.190 0.000 2.309 79 D HA -0.193 4.447 4.640 -0.000 0.000 0.212 79 D C 1.221 177.582 176.300 0.101 0.000 0.968 79 D CA 1.258 55.345 54.000 0.145 0.000 0.882 79 D CB -0.920 39.967 40.800 0.145 0.000 0.918 79 D HN 0.268 nan 8.370 nan 0.000 0.503 80 Y N 0.531 120.842 120.300 0.019 0.000 2.458 80 Y HA 0.441 4.990 4.550 -0.001 0.000 0.254 80 Y C 1.955 177.828 175.900 -0.044 0.000 1.120 80 Y CA 0.085 58.186 58.100 0.002 0.000 1.282 80 Y CB 0.538 39.016 38.460 0.030 0.000 1.109 80 Y HN 0.139 nan 8.280 nan 0.000 0.526 81 A N -1.141 121.730 122.820 0.086 0.000 3.245 81 A HA 0.380 4.700 4.320 -0.000 0.000 0.202 81 A C -0.948 176.469 177.584 -0.278 0.000 1.796 81 A CA -0.142 51.823 52.037 -0.121 0.000 1.861 81 A CB -0.355 18.720 19.000 0.125 0.000 1.445 81 A HN 0.106 nan 8.150 nan 0.000 0.438 82 Y N 0.750 121.093 120.300 0.073 0.000 2.635 82 Y HA 0.414 4.964 4.550 -0.000 0.000 0.373 82 Y C 1.587 177.507 175.900 0.032 0.000 1.000 82 Y CA -0.540 57.582 58.100 0.038 0.000 1.219 82 Y CB -0.038 38.436 38.460 0.025 0.000 1.294 82 Y HN 0.513 nan 8.280 nan 0.000 0.612 83 G N 0.838 109.733 108.800 0.159 0.000 2.480 83 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 83 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 83 G C 1.793 176.776 174.900 0.139 0.000 1.200 83 G CA 1.187 46.388 45.100 0.168 0.000 0.782 83 G HN 0.578 nan 8.290 nan 0.000 0.554 84 A N -0.255 122.622 122.820 0.095 0.000 1.845 84 A HA 0.035 4.354 4.320 -0.000 0.000 0.215 84 A C 2.411 179.974 177.584 -0.035 0.000 1.195 84 A CA 2.772 54.839 52.037 0.050 0.000 0.616 84 A CB -0.627 18.399 19.000 0.043 0.000 0.832 84 A HN 0.349 nan 8.150 nan 0.000 0.443 85 T N -2.418 112.128 114.554 -0.013 0.000 2.969 85 T HA 0.472 4.821 4.350 -0.000 0.000 0.250 85 T C 1.193 175.852 174.700 -0.068 0.000 1.021 85 T CA 1.020 63.086 62.100 -0.057 0.000 1.003 85 T CB 0.426 69.268 68.868 -0.043 0.000 1.040 85 T HN 1.547 nan 8.240 nan 0.000 0.492 86 G N 1.468 110.273 108.800 0.008 0.000 2.512 86 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.254 86 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.254 86 G C -0.449 174.365 174.900 -0.142 0.000 1.199 86 G CA 0.020 45.090 45.100 -0.049 0.000 0.941 86 G HN 0.763 nan 8.290 nan 0.000 0.569 87 H N 0.690 119.553 119.070 -0.346 0.000 3.224 87 H HA 0.530 5.085 4.556 -0.000 0.000 0.331 87 H C -2.655 172.534 175.328 -0.231 0.000 1.002 87 H CA -1.192 54.653 56.048 -0.339 0.000 1.473 87 H CB 2.048 31.458 29.762 -0.586 0.000 1.830 87 H HN 0.445 nan 8.280 nan 0.000 0.485 88 P HA -0.073 nan 4.420 nan 0.000 0.257 88 P C 0.932 178.230 177.300 -0.002 0.000 1.153 88 P CA 2.416 65.465 63.100 -0.085 0.000 0.762 88 P CB 0.387 32.011 31.700 -0.128 0.000 0.743 89 G N 2.873 111.657 108.800 -0.027 0.000 2.347 89 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.247 89 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.247 89 G C 0.852 175.733 174.900 -0.031 0.000 1.037 89 G CA 0.456 45.546 45.100 -0.017 0.000 0.622 89 G HN 0.501 nan 8.290 nan 0.000 0.521 90 I N -0.401 120.138 120.570 -0.052 0.000 3.132 90 I HA 0.368 4.538 4.170 -0.000 0.000 0.255 90 I C 0.602 176.574 176.117 -0.242 0.000 1.118 90 I CA 0.256 61.481 61.300 -0.125 0.000 1.463 90 I CB 0.158 38.061 38.000 -0.162 0.000 1.356 90 I HN 0.045 nan 8.210 nan 0.000 0.463 91 I N 2.867 123.258 120.570 -0.299 0.000 2.378 91 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 91 I C -2.361 173.627 176.117 -0.214 0.000 0.992 91 I CA -2.176 58.911 61.300 -0.354 0.000 1.154 91 I CB 1.253 38.924 38.000 -0.550 0.000 1.315 91 I HN -0.095 nan 8.210 nan 0.000 0.448 92 P HA 0.356 nan 4.420 nan 0.000 0.276 92 P C -2.772 174.453 177.300 -0.124 0.000 1.252 92 P CA -1.840 61.188 63.100 -0.120 0.000 0.802 92 P CB 0.090 31.739 31.700 -0.085 0.000 1.035 93 P HA 0.091 nan 4.420 nan 0.000 0.274 93 P C -0.096 177.059 177.300 -0.241 0.000 1.231 93 P CA 0.533 63.461 63.100 -0.287 0.000 0.790 93 P CB -0.153 31.261 31.700 -0.477 0.000 0.951 94 H N -2.124 116.965 119.070 0.033 0.000 3.211 94 H HA -0.191 4.364 4.556 -0.001 0.000 0.240 94 H C 0.308 175.657 175.328 0.035 0.000 1.148 94 H CA 0.747 56.816 56.048 0.036 0.000 1.160 94 H CB -2.254 27.522 29.762 0.023 0.000 1.232 94 H HN 0.550 nan 8.280 nan 0.000 0.321 95 A N 1.280 124.165 122.820 0.108 0.000 2.363 95 A HA 0.504 4.824 4.320 -0.000 0.000 0.270 95 A C 0.721 178.358 177.584 0.087 0.000 1.121 95 A CA 0.276 52.353 52.037 0.067 0.000 0.800 95 A CB 0.526 19.524 19.000 -0.004 0.000 1.052 95 A HN 0.225 nan 8.150 nan 0.000 0.493 96 T N 2.964 117.562 114.554 0.073 0.000 2.882 96 T HA 0.544 4.894 4.350 -0.000 0.000 0.287 96 T C -0.106 174.636 174.700 0.070 0.000 0.992 96 T CA -0.044 62.105 62.100 0.082 0.000 1.076 96 T CB 0.444 69.349 68.868 0.061 0.000 0.961 96 T HN 0.437 nan 8.240 nan 0.000 0.490 97 L N 2.200 123.484 121.223 0.101 0.000 2.342 97 L HA 0.727 5.067 4.340 -0.000 0.000 0.271 97 L C -0.716 176.178 176.870 0.040 0.000 1.008 97 L CA -1.288 53.591 54.840 0.064 0.000 0.818 97 L CB 1.884 44.020 42.059 0.128 0.000 1.296 97 L HN 0.315 nan 8.230 nan 0.000 0.427 98 V N 2.233 122.106 119.914 -0.069 0.000 2.378 98 V HA 0.432 4.552 4.120 -0.000 0.000 0.288 98 V C -0.805 175.203 176.094 -0.143 0.000 1.016 98 V CA -0.337 61.944 62.300 -0.032 0.000 0.840 98 V CB 1.357 33.174 31.823 -0.011 0.000 0.994 98 V HN 0.377 nan 8.190 nan 0.000 0.431 99 F N 2.485 122.507 119.950 0.121 0.000 2.444 99 F HA 0.415 4.941 4.527 -0.000 0.000 0.342 99 F C 0.434 176.268 175.800 0.058 0.000 1.121 99 F CA -0.722 57.357 58.000 0.132 0.000 0.997 99 F CB 1.662 40.764 39.000 0.170 0.000 1.130 99 F HN 0.445 nan 8.300 nan 0.000 0.454 100 D N 4.136 124.705 120.400 0.283 0.000 2.479 100 D HA 0.178 4.818 4.640 -0.000 0.000 0.218 100 D C -1.176 175.252 176.300 0.213 0.000 1.131 100 D CA 0.185 54.286 54.000 0.168 0.000 0.916 100 D CB 1.077 41.939 40.800 0.105 0.000 1.022 100 D HN 0.355 nan 8.370 nan 0.000 0.515 101 V N 3.624 123.606 119.914 0.113 0.000 2.459 101 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 101 V C -0.687 175.441 176.094 0.057 0.000 1.029 101 V CA -0.696 61.647 62.300 0.072 0.000 0.874 101 V CB 1.817 33.480 31.823 -0.265 0.000 0.985 101 V HN 0.484 nan 8.190 nan 0.000 0.438 102 E N 5.943 126.221 120.200 0.129 0.000 2.155 102 E HA 0.303 4.652 4.350 -0.000 0.000 0.264 102 E C -1.145 175.515 176.600 0.100 0.000 0.886 102 E CA -0.824 55.637 56.400 0.102 0.000 0.752 102 E CB 1.566 31.344 29.700 0.130 0.000 1.133 102 E HN 0.667 nan 8.360 nan 0.000 0.414 103 L N 7.668 128.918 121.223 0.046 0.000 2.454 103 L HA 0.108 4.448 4.340 -0.000 0.000 0.284 103 L C 0.620 177.500 176.870 0.016 0.000 1.139 103 L CA 0.662 55.522 54.840 0.032 0.000 0.911 103 L CB -0.205 41.848 42.059 -0.009 0.000 1.262 103 L HN 0.944 nan 8.230 nan 0.000 0.453 104 L N 4.635 125.876 121.223 0.030 0.000 1.988 104 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 104 L C 1.069 177.926 176.870 -0.022 0.000 1.071 104 L CA 1.379 56.222 54.840 0.004 0.000 0.744 104 L CB -0.244 41.810 42.059 -0.009 0.000 0.893 104 L HN 0.660 nan 8.230 nan 0.000 0.433 105 K N -1.602 118.778 120.400 -0.033 0.000 2.580 105 K HA 0.526 4.846 4.320 -0.000 0.000 0.288 105 K C -1.514 175.048 176.600 -0.064 0.000 1.041 105 K CA -0.846 55.412 56.287 -0.049 0.000 0.855 105 K CB 1.265 33.738 32.500 -0.045 0.000 1.543 105 K HN -0.134 nan 8.250 nan 0.000 0.388 106 L N 0.260 121.442 121.223 -0.067 0.000 2.323 106 L HA 0.618 4.958 4.340 -0.000 0.000 0.265 106 L C -0.510 176.316 176.870 -0.073 0.000 1.012 106 L CA -0.750 54.042 54.840 -0.080 0.000 0.820 106 L CB 2.166 44.182 42.059 -0.072 0.000 1.334 106 L HN 0.788 nan 8.230 nan 0.000 0.427 107 E N 0.000 120.149 120.200 -0.085 0.000 2.725 107 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 107 E CA 0.000 56.356 56.400 -0.073 0.000 0.976 107 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440