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 1th7_1_E DATA FIRST_RESID 1 DATA SEQUENCE GAMNFLAETA HKVLAESLNN LVLVKLKGNK EVRGMLRSYD QHMNLVLSDS DATA SEQUENCE EEIQSDGSGK KLGTIVIRGD NVILISPL 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 0.000 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 1 G C 0.000 174.958 174.900 0.096 0.000 0.000 1 G CA 0.000 45.151 45.100 0.085 0.000 0.000 2 A N 1.603 124.480 122.820 0.095 0.000 2.498 2 A HA 0.554 4.873 4.320 -0.002 0.000 0.239 2 A C 1.002 178.564 177.584 -0.036 0.000 1.068 2 A CA 0.164 52.178 52.037 -0.039 0.000 0.766 2 A CB -0.071 18.839 19.000 -0.150 0.000 1.003 2 A HN 0.766 nan 8.150 nan 0.000 0.497 3 M N 2.780 122.339 119.600 -0.069 0.000 2.252 3 M HA -0.026 4.452 4.480 -0.002 0.000 0.348 3 M C 0.866 177.156 176.300 -0.016 0.000 1.334 3 M CA 0.093 55.367 55.300 -0.043 0.000 1.071 3 M CB -0.058 32.496 32.600 -0.077 0.000 1.763 3 M HN 0.797 nan 8.290 nan 0.000 0.452 4 N N 2.189 120.900 118.700 0.017 0.000 2.454 4 N HA -0.082 4.657 4.740 -0.002 0.000 0.260 4 N C 0.406 175.980 175.510 0.108 0.000 1.218 4 N CA 0.266 53.355 53.050 0.066 0.000 0.904 4 N CB 0.440 38.961 38.487 0.057 0.000 1.065 4 N HN 0.599 nan 8.380 nan 0.000 0.462 5 F N 4.215 124.162 119.950 -0.006 0.000 2.147 5 F HA -0.164 4.362 4.527 -0.001 0.000 0.301 5 F C 1.622 177.452 175.800 0.049 0.000 1.084 5 F CA 1.517 59.529 58.000 0.020 0.000 1.268 5 F CB 0.173 39.182 39.000 0.015 0.000 1.009 5 F HN 0.603 nan 8.300 nan 0.000 0.486 6 L N -0.340 120.953 121.223 0.116 0.000 2.592 6 L HA 0.231 4.570 4.340 -0.002 0.000 0.227 6 L C 1.280 178.150 176.870 -0.000 0.000 1.127 6 L CA 0.218 55.069 54.840 0.019 0.000 0.884 6 L CB -0.693 41.422 42.059 0.092 0.000 1.065 6 L HN 0.089 nan 8.230 nan 0.000 0.457 7 A N 0.499 123.327 122.820 0.014 0.000 3.037 7 A HA 0.031 4.349 4.320 -0.002 0.000 0.272 7 A C 1.506 179.095 177.584 0.010 0.000 1.723 7 A CA -0.110 51.933 52.037 0.010 0.000 1.413 7 A CB -0.387 18.621 19.000 0.013 0.000 1.112 7 A HN 0.383 nan 8.150 nan 0.000 0.606 8 E N 0.804 120.997 120.200 -0.010 0.000 2.097 8 E HA -0.201 4.148 4.350 -0.002 0.000 0.196 8 E C 1.573 178.171 176.600 -0.004 0.000 1.000 8 E CA 2.084 58.473 56.400 -0.019 0.000 0.804 8 E CB 0.036 29.707 29.700 -0.049 0.000 0.740 8 E HN 0.665 nan 8.360 nan 0.000 0.454 9 T N 0.216 114.766 114.554 -0.007 0.000 2.746 9 T HA -0.171 4.178 4.350 -0.002 0.000 0.267 9 T C 1.799 176.496 174.700 -0.005 0.000 1.039 9 T CA 1.318 63.411 62.100 -0.011 0.000 1.142 9 T CB -0.280 68.581 68.868 -0.013 0.000 0.866 9 T HN 0.337 nan 8.240 nan 0.000 0.444 10 A N 0.564 123.386 122.820 0.003 0.000 1.898 10 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 10 A C 2.023 179.615 177.584 0.013 0.000 1.181 10 A CA 1.876 53.908 52.037 -0.008 0.000 0.620 10 A CB -0.968 18.023 19.000 -0.015 0.000 0.819 10 A HN 0.736 nan 8.150 nan 0.000 0.442 11 H N -0.730 118.295 119.070 -0.074 0.000 2.387 11 H HA -0.101 4.453 4.556 -0.003 0.000 0.299 11 H C 2.204 177.477 175.328 -0.091 0.000 1.090 11 H CA 1.502 57.507 56.048 -0.073 0.000 1.332 11 H CB 0.043 29.779 29.762 -0.045 0.000 1.386 11 H HN 0.484 nan 8.280 nan 0.000 0.516 12 K N 0.158 120.574 120.400 0.027 0.000 2.057 12 K HA -0.113 4.205 4.320 -0.002 0.000 0.207 12 K C 2.059 178.630 176.600 -0.049 0.000 1.049 12 K CA 1.275 57.534 56.287 -0.047 0.000 0.931 12 K CB 0.065 32.534 32.500 -0.051 0.000 0.714 12 K HN 0.124 nan 8.250 nan 0.000 0.440 13 V N 1.738 121.621 119.914 -0.052 0.000 2.287 13 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 13 V C 2.286 178.306 176.094 -0.124 0.000 1.053 13 V CA 1.669 63.926 62.300 -0.072 0.000 1.027 13 V CB -0.352 31.430 31.823 -0.067 0.000 0.646 13 V HN 0.336 nan 8.190 nan 0.000 0.447 14 L N -0.116 120.978 121.223 -0.214 0.000 2.093 14 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 14 L C 2.735 179.379 176.870 -0.377 0.000 1.085 14 L CA 1.410 55.971 54.840 -0.466 0.000 0.755 14 L CB -0.827 40.653 42.059 -0.965 0.000 0.904 14 L HN 0.360 nan 8.230 nan 0.000 0.435 15 A N 0.116 122.855 122.820 -0.135 0.000 1.933 15 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 15 A C 2.111 179.716 177.584 0.035 0.000 1.175 15 A CA 1.606 53.692 52.037 0.082 0.000 0.628 15 A CB -0.378 18.648 19.000 0.043 0.000 0.814 15 A HN 0.467 nan 8.150 nan 0.000 0.444 16 E N -0.222 119.966 120.200 -0.020 0.000 2.358 16 E HA -0.024 4.324 4.350 -0.002 0.000 0.195 16 E C 1.767 178.360 176.600 -0.011 0.000 1.010 16 E CA 0.838 57.230 56.400 -0.014 0.000 0.856 16 E CB 0.007 29.691 29.700 -0.027 0.000 0.795 16 E HN 0.548 nan 8.360 nan 0.000 0.504 17 S N 0.656 116.338 115.700 -0.030 0.000 2.501 17 S HA 0.033 4.501 4.470 -0.002 0.000 0.220 17 S C 0.723 175.334 174.600 0.018 0.000 0.997 17 S CA -0.190 57.997 58.200 -0.021 0.000 0.919 17 S CB 0.157 63.325 63.200 -0.055 0.000 0.778 17 S HN 0.178 nan 8.310 nan 0.000 0.523 18 L N 3.377 124.634 121.223 0.057 0.000 2.540 18 L HA 0.047 4.386 4.340 -0.002 0.000 0.276 18 L C 0.312 177.221 176.870 0.065 0.000 1.212 18 L CA 1.156 56.062 54.840 0.110 0.000 0.893 18 L CB -0.973 41.194 42.059 0.179 0.000 1.138 18 L HN 0.452 nan 8.230 nan 0.000 0.491 19 N N 2.610 121.345 118.700 0.058 0.000 2.782 19 N HA -0.244 4.495 4.740 -0.002 0.000 0.251 19 N C -0.724 174.802 175.510 0.026 0.000 1.101 19 N CA 0.904 53.977 53.050 0.038 0.000 0.764 19 N CB -0.898 37.609 38.487 0.033 0.000 1.122 19 N HN 0.749 nan 8.380 nan 0.000 0.561 20 N N -0.338 118.377 118.700 0.025 0.000 2.405 20 N HA 0.532 5.271 4.740 -0.002 0.000 0.285 20 N C -0.940 174.578 175.510 0.013 0.000 1.262 20 N CA -0.828 52.231 53.050 0.015 0.000 0.773 20 N CB 1.643 40.136 38.487 0.009 0.000 1.490 20 N HN -0.059 nan 8.380 nan 0.000 0.486 21 L N 1.794 123.022 121.223 0.008 0.000 2.410 21 L HA 0.353 4.692 4.340 -0.002 0.000 0.273 21 L C -0.168 176.704 176.870 0.003 0.000 1.152 21 L CA -0.188 54.656 54.840 0.007 0.000 0.855 21 L CB 0.227 42.288 42.059 0.005 0.000 1.129 21 L HN 0.337 nan 8.230 nan 0.000 0.463 22 V N 2.073 121.989 119.914 0.004 0.000 3.078 22 V HA 0.634 4.753 4.120 -0.002 0.000 0.311 22 V C -1.051 175.044 176.094 0.002 0.000 1.138 22 V CA -1.060 61.240 62.300 -0.000 0.000 1.007 22 V CB 2.193 34.015 31.823 -0.002 0.000 1.045 22 V HN 0.532 nan 8.190 nan 0.000 0.432 23 L N 3.012 124.234 121.223 -0.001 0.000 2.322 23 L HA 0.873 5.212 4.340 -0.002 0.000 0.281 23 L C -0.785 176.085 176.870 0.000 0.000 1.014 23 L CA -0.214 54.626 54.840 0.000 0.000 0.815 23 L CB 1.751 43.809 42.059 -0.002 0.000 1.247 23 L HN 0.676 nan 8.230 nan 0.000 0.421 24 V N 5.024 124.940 119.914 0.004 0.000 2.444 24 V HA 0.464 4.582 4.120 -0.002 0.000 0.294 24 V C -0.207 175.890 176.094 0.005 0.000 1.022 24 V CA -0.853 61.450 62.300 0.005 0.000 0.850 24 V CB 1.493 33.322 31.823 0.010 0.000 0.992 24 V HN 0.671 nan 8.190 nan 0.000 0.426 25 K N 5.235 125.638 120.400 0.004 0.000 2.201 25 K HA 0.707 5.026 4.320 -0.002 0.000 0.278 25 K C -1.045 175.558 176.600 0.006 0.000 1.027 25 K CA -0.373 55.917 56.287 0.004 0.000 0.909 25 K CB 1.463 33.964 32.500 0.002 0.000 1.062 25 K HN 0.488 nan 8.250 nan 0.000 0.465 26 L N 2.090 123.317 121.223 0.006 0.000 2.319 26 L HA 0.460 4.798 4.340 -0.002 0.000 0.267 26 L C -0.235 176.639 176.870 0.006 0.000 1.011 26 L CA -1.041 53.804 54.840 0.007 0.000 0.818 26 L CB 1.777 43.841 42.059 0.008 0.000 1.316 26 L HN 0.467 nan 8.230 nan 0.000 0.432 27 K N 0.737 121.140 120.400 0.006 0.000 2.248 27 K HA 0.448 4.767 4.320 -0.002 0.000 0.281 27 K C 0.656 177.258 176.600 0.004 0.000 1.054 27 K CA 0.459 56.748 56.287 0.005 0.000 0.903 27 K CB 0.888 33.391 32.500 0.005 0.000 1.077 27 K HN 0.788 nan 8.250 nan 0.000 0.474 28 G N 2.741 111.543 108.800 0.003 0.000 2.147 28 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.244 28 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.244 28 G C -0.378 174.524 174.900 0.003 0.000 1.005 28 G CA 0.436 45.537 45.100 0.003 0.000 0.713 28 G HN 0.772 nan 8.290 nan 0.000 0.515 29 N N -1.332 117.370 118.700 0.004 0.000 2.745 29 N HA 0.457 5.195 4.740 -0.002 0.000 0.256 29 N C -0.379 175.134 175.510 0.004 0.000 1.268 29 N CA -0.942 52.110 53.050 0.004 0.000 0.887 29 N CB 0.841 39.331 38.487 0.005 0.000 1.575 29 N HN 0.001 nan 8.380 nan 0.000 0.496 30 K N 1.334 121.737 120.400 0.004 0.000 2.319 30 K HA 0.151 4.469 4.320 -0.002 0.000 0.265 30 K C -0.368 176.235 176.600 0.004 0.000 1.000 30 K CA -0.047 56.242 56.287 0.004 0.000 0.943 30 K CB 0.125 32.627 32.500 0.003 0.000 0.950 30 K HN 0.549 nan 8.250 nan 0.000 0.485 31 E N 0.293 120.496 120.200 0.004 0.000 2.436 31 E HA 0.095 4.443 4.350 -0.002 0.000 0.262 31 E C -0.051 176.552 176.600 0.005 0.000 1.063 31 E CA -0.172 56.230 56.400 0.004 0.000 0.944 31 E CB 0.346 30.047 29.700 0.003 0.000 0.950 31 E HN 0.353 nan 8.360 nan 0.000 0.444 32 V N -0.656 119.261 119.914 0.006 0.000 2.823 32 V HA 0.714 4.833 4.120 -0.002 0.000 0.312 32 V C -0.404 175.694 176.094 0.007 0.000 1.072 32 V CA -1.126 61.178 62.300 0.007 0.000 0.937 32 V CB 2.071 33.899 31.823 0.009 0.000 1.013 32 V HN 0.565 nan 8.190 nan 0.000 0.430 33 R N 1.656 122.160 120.500 0.007 0.000 2.750 33 R HA 0.921 5.260 4.340 -0.002 0.000 0.281 33 R C -0.082 176.223 176.300 0.009 0.000 0.972 33 R CA -0.252 55.852 56.100 0.007 0.000 0.912 33 R CB 2.358 32.661 30.300 0.005 0.000 1.187 33 R HN 1.371 nan 8.270 nan 0.000 0.464 34 G N 1.233 110.039 108.800 0.011 0.000 2.320 34 G HA2 0.217 4.176 3.960 -0.002 0.000 0.296 34 G HA3 0.217 4.176 3.960 -0.002 0.000 0.296 34 G C -1.440 173.469 174.900 0.016 0.000 1.306 34 G CA -0.953 44.155 45.100 0.013 0.000 0.836 34 G HN 0.179 nan 8.290 nan 0.000 0.517 35 M N 0.946 120.556 119.600 0.018 0.000 2.146 35 M HA 0.310 4.789 4.480 -0.002 0.000 0.352 35 M C -0.019 176.300 176.300 0.031 0.000 1.343 35 M CA -0.744 54.569 55.300 0.022 0.000 1.115 35 M CB 0.656 33.268 32.600 0.020 0.000 1.657 35 M HN 0.468 nan 8.290 nan 0.000 0.471 36 L N 6.167 127.413 121.223 0.039 0.000 2.418 36 L HA 0.132 4.471 4.340 -0.002 0.000 0.274 36 L C 0.957 177.872 176.870 0.074 0.000 1.135 36 L CA 0.827 55.703 54.840 0.061 0.000 0.870 36 L CB 0.135 42.234 42.059 0.066 0.000 1.154 36 L HN 0.546 nan 8.230 nan 0.000 0.462 37 R N 2.259 122.803 120.500 0.072 0.000 2.419 37 R HA 0.351 4.690 4.340 -0.002 0.000 0.235 37 R C -0.138 176.198 176.300 0.060 0.000 0.899 37 R CA 0.103 56.239 56.100 0.059 0.000 1.048 37 R CB 0.249 30.571 30.300 0.036 0.000 1.182 37 R HN 0.635 nan 8.270 nan 0.000 0.544 38 S N -0.139 115.614 115.700 0.088 0.000 2.558 38 S HA 0.557 5.026 4.470 -0.002 0.000 0.277 38 S C -2.018 172.659 174.600 0.127 0.000 1.143 38 S CA -0.741 57.484 58.200 0.042 0.000 0.865 38 S CB 0.978 64.177 63.200 -0.001 0.000 1.102 38 S HN 0.212 nan 8.310 nan 0.000 0.454 39 Y N 1.084 121.395 120.300 0.019 0.000 2.624 39 Y HA 0.795 5.345 4.550 0.000 0.000 0.334 39 Y C -1.266 174.634 175.900 -0.000 0.000 1.155 39 Y CA -0.923 57.184 58.100 0.011 0.000 1.046 39 Y CB 0.642 39.107 38.460 0.009 0.000 1.316 39 Y HN 0.687 nan 8.280 nan 0.000 0.457 40 D N -0.122 120.347 120.400 0.115 0.000 2.744 40 D HA 0.145 4.783 4.640 -0.002 0.000 0.304 40 D C 0.696 177.025 176.300 0.049 0.000 1.179 40 D CA -0.525 53.478 54.000 0.005 0.000 1.024 40 D CB 0.495 41.282 40.800 -0.022 0.000 1.453 40 D HN 0.635 nan 8.370 nan 0.000 0.529 41 Q N -0.352 119.386 119.800 -0.102 0.000 2.364 41 Q HA -0.186 4.152 4.340 -0.002 0.000 0.209 41 Q C 0.168 176.026 176.000 -0.237 0.000 0.977 41 Q CA 1.477 57.159 55.803 -0.202 0.000 0.885 41 Q CB -0.518 28.041 28.738 -0.298 0.000 0.941 41 Q HN 0.585 nan 8.270 nan 0.000 0.464 42 H N 0.205 119.292 119.070 0.028 0.000 2.551 42 H HA 0.324 4.879 4.556 -0.002 0.000 0.271 42 H C 0.448 175.794 175.328 0.030 0.000 0.984 42 H CA 0.384 56.446 56.048 0.023 0.000 1.164 42 H CB 0.269 30.041 29.762 0.017 0.000 1.437 42 H HN 0.249 nan 8.280 nan 0.000 0.550 43 M N 0.325 120.000 119.600 0.126 0.000 2.732 43 M HA -0.204 4.275 4.480 -0.002 0.000 0.207 43 M C -0.699 175.666 176.300 0.107 0.000 0.513 43 M CA 0.246 55.610 55.300 0.107 0.000 0.652 43 M CB -1.307 31.334 32.600 0.068 0.000 2.410 43 M HN 0.169 nan 8.290 nan 0.000 0.660 44 N N 1.842 120.614 118.700 0.119 0.000 2.497 44 N HA 0.608 5.347 4.740 -0.002 0.000 0.271 44 N C -0.413 175.150 175.510 0.089 0.000 1.142 44 N CA 0.380 53.483 53.050 0.088 0.000 0.965 44 N CB 0.842 39.378 38.487 0.081 0.000 1.077 44 N HN 0.388 nan 8.380 nan 0.000 0.462 45 L N 0.727 121.993 121.223 0.073 0.000 2.283 45 L HA 0.693 5.031 4.340 -0.002 0.000 0.259 45 L C -0.393 176.510 176.870 0.055 0.000 1.027 45 L CA -1.149 53.739 54.840 0.080 0.000 0.828 45 L CB 1.869 43.975 42.059 0.078 0.000 1.380 45 L HN 0.016 nan 8.230 nan 0.000 0.425 46 V N 2.176 122.124 119.914 0.057 0.000 2.623 46 V HA 0.498 4.617 4.120 -0.002 0.000 0.304 46 V C -0.553 175.566 176.094 0.043 0.000 1.054 46 V CA -0.332 61.992 62.300 0.040 0.000 0.882 46 V CB 2.203 34.045 31.823 0.031 0.000 1.002 46 V HN 0.453 nan 8.190 nan 0.000 0.424 47 L N 4.054 125.297 121.223 0.033 0.000 2.362 47 L HA 0.763 5.102 4.340 -0.002 0.000 0.271 47 L C 0.098 176.981 176.870 0.023 0.000 1.002 47 L CA -0.365 54.493 54.840 0.030 0.000 0.818 47 L CB 2.497 44.571 42.059 0.025 0.000 1.298 47 L HN 0.781 nan 8.230 nan 0.000 0.420 48 S N -0.710 115.003 115.700 0.021 0.000 2.621 48 S HA 0.454 4.922 4.470 -0.002 0.000 0.302 48 S C -0.337 174.271 174.600 0.014 0.000 1.093 48 S CA -0.664 57.546 58.200 0.017 0.000 1.017 48 S CB 1.870 65.079 63.200 0.016 0.000 1.077 48 S HN 0.699 nan 8.310 nan 0.000 0.517 49 D N 0.783 121.190 120.400 0.011 0.000 2.701 49 D HA -0.139 4.500 4.640 -0.002 0.000 0.235 49 D C 0.246 176.552 176.300 0.010 0.000 1.155 49 D CA 1.399 55.405 54.000 0.010 0.000 0.649 49 D CB -1.754 39.051 40.800 0.009 0.000 1.050 49 D HN 0.797 nan 8.370 nan 0.000 0.425 50 S N -0.199 115.508 115.700 0.010 0.000 2.652 50 S HA 0.599 5.068 4.470 -0.002 0.000 0.270 50 S C 0.137 174.742 174.600 0.008 0.000 1.243 50 S CA -0.633 57.573 58.200 0.010 0.000 0.999 50 S CB 2.475 65.683 63.200 0.012 0.000 0.973 50 S HN 0.309 nan 8.310 nan 0.000 0.544 51 E N -0.243 119.961 120.200 0.007 0.000 2.343 51 E HA 0.360 4.708 4.350 -0.002 0.000 0.278 51 E C -1.414 175.189 176.600 0.006 0.000 0.910 51 E CA -0.841 55.563 56.400 0.006 0.000 0.757 51 E CB 1.358 31.062 29.700 0.005 0.000 1.218 51 E HN 0.745 nan 8.360 nan 0.000 0.435 52 E N 4.126 124.329 120.200 0.005 0.000 2.194 52 E HA 0.163 4.512 4.350 -0.002 0.000 0.284 52 E C -0.294 176.308 176.600 0.004 0.000 1.035 52 E CA -0.769 55.634 56.400 0.005 0.000 0.836 52 E CB 0.683 30.386 29.700 0.005 0.000 1.070 52 E HN 0.410 nan 8.360 nan 0.000 0.401 53 I N 4.929 125.501 120.570 0.004 0.000 2.517 53 I HA 0.006 4.175 4.170 -0.002 0.000 0.285 53 I C 0.683 176.802 176.117 0.003 0.000 1.106 53 I CA 0.010 61.312 61.300 0.003 0.000 1.402 53 I CB 0.405 38.406 38.000 0.003 0.000 1.399 53 I HN 0.577 nan 8.210 nan 0.000 0.535 54 Q N 3.986 123.787 119.800 0.002 0.000 2.249 54 Q HA 0.224 4.562 4.340 -0.002 0.000 0.226 54 Q C 1.430 177.431 176.000 0.002 0.000 0.983 54 Q CA -0.220 55.584 55.803 0.002 0.000 0.930 54 Q CB 0.677 29.416 28.738 0.002 0.000 1.193 54 Q HN 0.735 nan 8.270 nan 0.000 0.508 55 S N 0.149 115.850 115.700 0.002 0.000 2.370 55 S HA -0.226 4.242 4.470 -0.002 0.000 0.226 55 S C 0.972 175.573 174.600 0.001 0.000 1.033 55 S CA 1.870 60.071 58.200 0.001 0.000 1.011 55 S CB -0.417 62.784 63.200 0.001 0.000 0.852 55 S HN 0.737 nan 8.310 nan 0.000 0.457 56 D N 0.433 120.833 120.400 0.001 0.000 2.378 56 D HA 0.296 4.935 4.640 -0.002 0.000 0.227 56 D C 1.469 177.770 176.300 0.001 0.000 1.012 56 D CA 0.711 54.712 54.000 0.001 0.000 0.905 56 D CB -0.657 40.144 40.800 0.001 0.000 0.895 56 D HN 0.646 nan 8.370 nan 0.000 0.532 57 G N -0.091 108.710 108.800 0.001 0.000 2.217 57 G HA2 -0.321 3.637 3.960 -0.002 0.000 0.246 57 G HA3 -0.321 3.637 3.960 -0.002 0.000 0.246 57 G C 0.568 175.469 174.900 0.001 0.000 0.990 57 G CA 0.305 45.405 45.100 0.001 0.000 0.627 57 G HN 0.865 nan 8.290 nan 0.000 0.522 58 S N 0.092 115.793 115.700 0.002 0.000 2.589 58 S HA 0.558 5.027 4.470 -0.002 0.000 0.265 58 S C 0.608 175.209 174.600 0.002 0.000 1.342 58 S CA 0.488 58.689 58.200 0.002 0.000 1.005 58 S CB 1.780 64.981 63.200 0.002 0.000 0.909 58 S HN 1.772 nan 8.310 nan 0.000 0.555 59 G N 0.461 109.262 108.800 0.002 0.000 2.417 59 G HA2 0.481 4.440 3.960 -0.002 0.000 0.320 59 G HA3 0.481 4.440 3.960 -0.002 0.000 0.320 59 G C -0.917 173.985 174.900 0.003 0.000 1.204 59 G CA -0.936 44.166 45.100 0.003 0.000 0.923 59 G HN 0.816 nan 8.290 nan 0.000 0.466 60 K N 2.995 123.397 120.400 0.003 0.000 2.263 60 K HA 0.259 4.578 4.320 -0.002 0.000 0.272 60 K C 0.045 176.648 176.600 0.004 0.000 1.033 60 K CA -0.595 55.694 56.287 0.003 0.000 0.884 60 K CB 0.609 33.111 32.500 0.003 0.000 1.107 60 K HN 0.339 nan 8.250 nan 0.000 0.460 61 K N 4.441 124.843 120.400 0.004 0.000 2.451 61 K HA 0.039 4.358 4.320 -0.002 0.000 0.280 61 K C 0.513 177.116 176.600 0.005 0.000 1.020 61 K CA 0.173 56.463 56.287 0.005 0.000 1.008 61 K CB 0.655 33.158 32.500 0.004 0.000 0.917 61 K HN 0.616 nan 8.250 nan 0.000 0.478 62 L N 1.698 122.924 121.223 0.006 0.000 2.840 62 L HA 0.153 4.491 4.340 -0.002 0.000 0.249 62 L C 1.184 178.058 176.870 0.007 0.000 1.119 62 L CA 0.117 54.961 54.840 0.006 0.000 0.930 62 L CB 0.204 42.267 42.059 0.007 0.000 1.295 62 L HN 1.101 nan 8.230 nan 0.000 0.534 63 G N 1.012 109.817 108.800 0.007 0.000 2.531 63 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.274 63 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.274 63 G C 0.046 174.952 174.900 0.009 0.000 1.159 63 G CA 0.080 45.184 45.100 0.008 0.000 0.969 63 G HN 0.102 nan 8.290 nan 0.000 0.554 64 T N 1.981 116.541 114.554 0.009 0.000 2.806 64 T HA 0.572 4.920 4.350 -0.002 0.000 0.290 64 T C 0.437 175.144 174.700 0.011 0.000 0.966 64 T CA 0.735 62.841 62.100 0.011 0.000 1.060 64 T CB 0.530 69.404 68.868 0.010 0.000 0.927 64 T HN 1.143 nan 8.240 nan 0.000 0.485 65 I N -0.359 120.219 120.570 0.014 0.000 2.686 65 I HA 0.768 4.937 4.170 -0.002 0.000 0.295 65 I C -1.108 175.019 176.117 0.017 0.000 1.114 65 I CA -1.400 59.908 61.300 0.014 0.000 1.038 65 I CB 2.028 40.036 38.000 0.014 0.000 1.238 65 I HN 0.195 nan 8.210 nan 0.000 0.420 66 V N 6.189 126.112 119.914 0.016 0.000 2.370 66 V HA 0.465 4.584 4.120 -0.002 0.000 0.279 66 V C 0.115 176.221 176.094 0.019 0.000 1.029 66 V CA -0.313 61.998 62.300 0.019 0.000 0.870 66 V CB 1.450 33.282 31.823 0.015 0.000 0.984 66 V HN 0.513 nan 8.190 nan 0.000 0.451 67 I N 4.996 125.581 120.570 0.025 0.000 2.354 67 I HA 0.483 4.651 4.170 -0.002 0.000 0.292 67 I C 0.402 176.536 176.117 0.028 0.000 0.989 67 I CA -0.596 60.719 61.300 0.025 0.000 1.188 67 I CB 1.443 39.460 38.000 0.028 0.000 1.342 67 I HN 0.528 nan 8.210 nan 0.000 0.457 68 R N 3.930 124.442 120.500 0.020 0.000 2.316 68 R HA 0.188 4.527 4.340 -0.002 0.000 0.314 68 R C 1.325 177.640 176.300 0.025 0.000 1.069 68 R CA 0.172 56.283 56.100 0.019 0.000 0.959 68 R CB 1.027 31.331 30.300 0.007 0.000 0.987 68 R HN 0.892 nan 8.270 nan 0.000 0.446 69 G N 3.118 111.941 108.800 0.040 0.000 2.462 69 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.220 69 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.220 69 G C 0.999 175.921 174.900 0.037 0.000 1.121 69 G CA 0.674 45.805 45.100 0.052 0.000 0.758 69 G HN 0.810 nan 8.290 nan 0.000 0.559 70 D N 0.684 121.094 120.400 0.017 0.000 2.311 70 D HA -0.083 4.556 4.640 -0.002 0.000 0.212 70 D C 1.367 177.673 176.300 0.009 0.000 0.972 70 D CA 0.655 54.659 54.000 0.007 0.000 0.887 70 D CB -0.076 40.717 40.800 -0.012 0.000 0.915 70 D HN 0.276 nan 8.370 nan 0.000 0.497 71 N N -0.252 118.455 118.700 0.012 0.000 2.205 71 N HA 0.020 4.758 4.740 -0.002 0.000 0.201 71 N C -0.060 175.458 175.510 0.013 0.000 1.128 71 N CA -0.046 53.010 53.050 0.010 0.000 0.867 71 N CB 1.581 40.073 38.487 0.008 0.000 0.996 71 N HN 0.000 nan 8.380 nan 0.000 0.503 72 V N 1.985 121.910 119.914 0.018 0.000 2.555 72 V HA 0.162 4.280 4.120 -0.002 0.000 0.286 72 V C 1.612 177.714 176.094 0.014 0.000 1.044 72 V CA 0.005 62.316 62.300 0.018 0.000 1.026 72 V CB 1.331 33.168 31.823 0.025 0.000 0.981 72 V HN 0.044 nan 8.190 nan 0.000 0.480 73 I N 4.663 125.239 120.570 0.010 0.000 2.681 73 I HA 0.172 4.340 4.170 -0.002 0.000 0.247 73 I C 0.098 176.218 176.117 0.004 0.000 1.091 73 I CA 0.801 62.105 61.300 0.007 0.000 1.442 73 I CB 0.349 38.352 38.000 0.005 0.000 1.219 73 I HN 0.562 nan 8.210 nan 0.000 0.451 74 L N -1.389 119.835 121.223 0.002 0.000 2.540 74 L HA 0.640 4.979 4.340 -0.002 0.000 0.256 74 L C -1.220 175.646 176.870 -0.006 0.000 1.001 74 L CA -0.772 54.066 54.840 -0.004 0.000 0.843 74 L CB 1.624 43.680 42.059 -0.005 0.000 1.436 74 L HN -0.113 nan 8.230 nan 0.000 0.410 75 I N 1.011 121.572 120.570 -0.014 0.000 2.498 75 I HA 0.691 4.860 4.170 -0.002 0.000 0.290 75 I C -0.482 175.621 176.117 -0.023 0.000 1.032 75 I CA -0.521 60.768 61.300 -0.018 0.000 1.073 75 I CB 2.114 40.096 38.000 -0.030 0.000 1.251 75 I HN 0.731 nan 8.210 nan 0.000 0.426 76 S N 6.960 122.649 115.700 -0.018 0.000 2.707 76 S HA 0.563 5.032 4.470 -0.002 0.000 0.303 76 S C -2.710 171.879 174.600 -0.017 0.000 1.132 76 S CA -1.446 56.743 58.200 -0.018 0.000 1.046 76 S CB 1.480 64.672 63.200 -0.012 0.000 1.004 76 S HN 0.191 nan 8.310 nan 0.000 0.483 77 P HA 0.229 nan 4.420 nan 0.000 0.268 77 P C -0.626 176.667 177.300 -0.012 0.000 1.204 77 P CA -0.136 62.953 63.100 -0.018 0.000 0.768 77 P CB 0.462 32.148 31.700 -0.023 0.000 0.842 78 L N 0.000 121.218 121.223 -0.008 0.000 2.949 78 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 78 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 78 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 78 L HN 0.000 nan 8.230 nan 0.000 0.502