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_D 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 3.961 3.960 0.001 0.000 0.000 1 G C 0.000 174.958 174.900 0.096 0.000 0.000 1 G CA 0.000 45.153 45.100 0.089 0.000 0.000 2 A N 2.724 125.598 122.820 0.090 0.000 2.498 2 A HA 0.559 4.880 4.320 0.001 0.000 0.239 2 A C 1.020 178.580 177.584 -0.039 0.000 1.068 2 A CA 0.155 52.160 52.037 -0.053 0.000 0.766 2 A CB -0.016 18.888 19.000 -0.160 0.000 1.003 2 A HN 0.790 nan 8.150 nan 0.000 0.497 3 M N 2.857 122.414 119.600 -0.070 0.000 2.260 3 M HA -0.032 4.449 4.480 0.001 0.000 0.348 3 M C 0.853 177.147 176.300 -0.009 0.000 1.342 3 M CA 0.110 55.385 55.300 -0.042 0.000 1.040 3 M CB -0.055 32.498 32.600 -0.077 0.000 1.810 3 M HN 0.794 nan 8.290 nan 0.000 0.453 4 N N 2.418 121.132 118.700 0.024 0.000 2.447 4 N HA -0.070 4.671 4.740 0.001 0.000 0.263 4 N C 0.413 175.996 175.510 0.121 0.000 1.226 4 N CA 0.303 53.398 53.050 0.075 0.000 0.906 4 N CB 0.401 38.928 38.487 0.066 0.000 1.060 4 N HN 0.623 nan 8.380 nan 0.000 0.468 5 F N 3.979 123.933 119.950 0.007 0.000 2.184 5 F HA -0.185 4.342 4.527 0.000 0.000 0.301 5 F C 1.515 177.350 175.800 0.058 0.000 1.076 5 F CA 1.464 59.486 58.000 0.036 0.000 1.295 5 F CB 0.293 39.307 39.000 0.024 0.000 1.026 5 F HN 0.591 nan 8.300 nan 0.000 0.494 6 L N -0.448 120.874 121.223 0.165 0.000 2.607 6 L HA 0.269 4.610 4.340 0.001 0.000 0.228 6 L C 1.140 178.028 176.870 0.030 0.000 1.123 6 L CA 0.094 54.978 54.840 0.073 0.000 0.890 6 L CB -0.390 41.745 42.059 0.126 0.000 1.103 6 L HN 0.058 nan 8.230 nan 0.000 0.468 7 A N 0.330 123.170 122.820 0.033 0.000 3.091 7 A HA 0.147 4.468 4.320 0.001 0.000 0.264 7 A C 1.250 178.846 177.584 0.020 0.000 1.673 7 A CA -0.279 51.772 52.037 0.022 0.000 1.362 7 A CB -0.393 18.620 19.000 0.021 0.000 1.137 7 A HN 0.372 nan 8.150 nan 0.000 0.617 8 E N 0.206 120.406 120.200 0.000 0.000 2.114 8 E HA -0.200 4.151 4.350 0.001 0.000 0.199 8 E C 1.526 178.126 176.600 0.000 0.000 1.008 8 E CA 1.996 58.388 56.400 -0.013 0.000 0.810 8 E CB -0.187 29.485 29.700 -0.046 0.000 0.739 8 E HN 0.687 nan 8.360 nan 0.000 0.456 9 T N 0.785 115.337 114.554 -0.004 0.000 2.746 9 T HA -0.168 4.182 4.350 0.001 0.000 0.267 9 T C 2.005 176.702 174.700 -0.005 0.000 1.039 9 T CA 1.304 63.398 62.100 -0.010 0.000 1.142 9 T CB -0.239 68.622 68.868 -0.011 0.000 0.866 9 T HN 0.297 nan 8.240 nan 0.000 0.444 10 A N 1.179 124.000 122.820 0.003 0.000 1.898 10 A HA -0.177 4.144 4.320 0.001 0.000 0.216 10 A C 2.172 179.756 177.584 0.000 0.000 1.181 10 A CA 1.705 53.735 52.037 -0.012 0.000 0.620 10 A CB -0.853 18.137 19.000 -0.017 0.000 0.819 10 A HN 0.526 nan 8.150 nan 0.000 0.442 11 H N 0.441 119.462 119.070 -0.083 0.000 2.353 11 H HA -0.013 4.544 4.556 0.001 0.000 0.300 11 H C 1.819 177.077 175.328 -0.116 0.000 1.090 11 H CA 1.863 57.857 56.048 -0.090 0.000 1.327 11 H CB -0.135 29.590 29.762 -0.062 0.000 1.383 11 H HN 0.494 nan 8.280 nan 0.000 0.508 12 K N -0.316 120.105 120.400 0.036 0.000 2.097 12 K HA -0.066 4.255 4.320 0.001 0.000 0.206 12 K C 2.305 178.875 176.600 -0.051 0.000 1.049 12 K CA 1.192 57.453 56.287 -0.043 0.000 0.933 12 K CB 0.053 32.520 32.500 -0.055 0.000 0.717 12 K HN 0.082 nan 8.250 nan 0.000 0.442 13 V N 2.020 121.900 119.914 -0.056 0.000 2.343 13 V HA -0.239 3.882 4.120 0.001 0.000 0.247 13 V C 2.228 178.242 176.094 -0.135 0.000 1.051 13 V CA 1.595 63.848 62.300 -0.078 0.000 1.036 13 V CB -0.411 31.371 31.823 -0.069 0.000 0.654 13 V HN 0.275 nan 8.190 nan 0.000 0.451 14 L N -0.118 120.965 121.223 -0.232 0.000 2.056 14 L HA -0.099 4.242 4.340 0.001 0.000 0.207 14 L C 2.770 179.383 176.870 -0.427 0.000 1.078 14 L CA 1.440 55.990 54.840 -0.484 0.000 0.749 14 L CB -0.853 40.624 42.059 -0.969 0.000 0.901 14 L HN 0.352 nan 8.230 nan 0.000 0.433 15 A N 0.237 122.927 122.820 -0.216 0.000 1.908 15 A HA -0.238 4.083 4.320 0.001 0.000 0.218 15 A C 2.118 179.709 177.584 0.011 0.000 1.181 15 A CA 1.813 53.870 52.037 0.034 0.000 0.627 15 A CB -0.484 18.549 19.000 0.055 0.000 0.818 15 A HN 0.467 nan 8.150 nan 0.000 0.445 16 E N -0.165 120.015 120.200 -0.033 0.000 2.268 16 E HA -0.062 4.289 4.350 0.001 0.000 0.195 16 E C 1.882 178.471 176.600 -0.019 0.000 0.995 16 E CA 1.010 57.397 56.400 -0.022 0.000 0.836 16 E CB -0.062 29.619 29.700 -0.032 0.000 0.763 16 E HN 0.555 nan 8.360 nan 0.000 0.491 17 S N 0.638 116.315 115.700 -0.039 0.000 2.527 17 S HA 0.019 4.490 4.470 0.001 0.000 0.222 17 S C 0.563 175.169 174.600 0.009 0.000 0.985 17 S CA -0.273 57.910 58.200 -0.027 0.000 0.921 17 S CB 0.045 63.210 63.200 -0.057 0.000 0.772 17 S HN 0.111 nan 8.310 nan 0.000 0.529 18 L N 3.246 124.494 121.223 0.042 0.000 2.540 18 L HA 0.083 4.423 4.340 0.001 0.000 0.276 18 L C 0.398 177.302 176.870 0.057 0.000 1.212 18 L CA 0.845 55.741 54.840 0.094 0.000 0.893 18 L CB -0.763 41.391 42.059 0.159 0.000 1.138 18 L HN 0.357 nan 8.230 nan 0.000 0.491 19 N N 1.381 120.112 118.700 0.053 0.000 2.800 19 N HA -0.240 4.501 4.740 0.001 0.000 0.250 19 N C -0.723 174.801 175.510 0.023 0.000 1.078 19 N CA 0.651 53.721 53.050 0.035 0.000 0.804 19 N CB -0.926 37.580 38.487 0.031 0.000 1.135 19 N HN 0.674 nan 8.380 nan 0.000 0.565 20 N N 0.290 119.003 118.700 0.022 0.000 2.469 20 N HA 0.453 5.194 4.740 0.001 0.000 0.286 20 N C -0.903 174.613 175.510 0.011 0.000 1.275 20 N CA -0.652 52.406 53.050 0.012 0.000 0.790 20 N CB 1.437 39.928 38.487 0.006 0.000 1.446 20 N HN 0.001 nan 8.380 nan 0.000 0.501 21 L N 1.447 122.674 121.223 0.007 0.000 2.416 21 L HA 0.367 4.708 4.340 0.001 0.000 0.272 21 L C -0.366 176.506 176.870 0.002 0.000 1.161 21 L CA 0.008 54.851 54.840 0.006 0.000 0.845 21 L CB 0.533 42.594 42.059 0.004 0.000 1.119 21 L HN 0.376 nan 8.230 nan 0.000 0.464 22 V N 3.112 123.028 119.914 0.004 0.000 3.114 22 V HA 0.646 4.766 4.120 0.001 0.000 0.308 22 V C -1.369 174.726 176.094 0.002 0.000 1.168 22 V CA -1.085 61.215 62.300 -0.000 0.000 1.015 22 V CB 1.808 33.630 31.823 -0.002 0.000 1.050 22 V HN 0.776 nan 8.190 nan 0.000 0.433 23 L N 2.969 124.192 121.223 -0.001 0.000 2.313 23 L HA 0.852 5.193 4.340 0.001 0.000 0.283 23 L C -0.739 176.131 176.870 0.001 0.000 1.013 23 L CA -0.239 54.602 54.840 0.000 0.000 0.816 23 L CB 1.706 43.765 42.059 -0.001 0.000 1.236 23 L HN 0.683 nan 8.230 nan 0.000 0.419 24 V N 4.540 124.456 119.914 0.004 0.000 2.409 24 V HA 0.480 4.600 4.120 0.001 0.000 0.291 24 V C -0.264 175.833 176.094 0.005 0.000 1.020 24 V CA -0.831 61.472 62.300 0.005 0.000 0.848 24 V CB 1.370 33.199 31.823 0.010 0.000 0.990 24 V HN 0.718 nan 8.190 nan 0.000 0.430 25 K N 5.554 125.956 120.400 0.004 0.000 2.227 25 K HA 0.650 4.971 4.320 0.001 0.000 0.280 25 K C -0.981 175.623 176.600 0.005 0.000 1.041 25 K CA -0.013 56.276 56.287 0.004 0.000 0.905 25 K CB 0.583 33.084 32.500 0.002 0.000 1.068 25 K HN 0.620 nan 8.250 nan 0.000 0.470 26 L N 3.026 124.253 121.223 0.006 0.000 2.304 26 L HA 0.511 4.852 4.340 0.001 0.000 0.268 26 L C 0.431 177.304 176.870 0.005 0.000 1.010 26 L CA -1.354 53.490 54.840 0.007 0.000 0.813 26 L CB 1.360 43.423 42.059 0.007 0.000 1.315 26 L HN 0.551 nan 8.230 nan 0.000 0.445 27 K N 0.162 120.565 120.400 0.005 0.000 2.286 27 K HA 0.251 4.572 4.320 0.001 0.000 0.256 27 K C 0.845 177.447 176.600 0.003 0.000 0.999 27 K CA 0.700 56.990 56.287 0.004 0.000 0.908 27 K CB 0.133 32.636 32.500 0.004 0.000 0.981 27 K HN 0.883 nan 8.250 nan 0.000 0.500 28 G N 1.396 110.197 108.800 0.003 0.000 2.148 28 G HA2 -0.328 3.633 3.960 0.001 0.000 0.254 28 G HA3 -0.328 3.633 3.960 0.001 0.000 0.254 28 G C 0.262 175.163 174.900 0.002 0.000 0.981 28 G CA 0.275 45.376 45.100 0.002 0.000 0.670 28 G HN 0.788 nan 8.290 nan 0.000 0.528 29 N N -1.365 117.336 118.700 0.002 0.000 2.754 29 N HA -0.157 4.583 4.740 0.001 0.000 0.248 29 N C 0.016 175.527 175.510 0.002 0.000 1.093 29 N CA 1.767 54.819 53.050 0.002 0.000 0.699 29 N CB -0.465 38.023 38.487 0.002 0.000 1.016 29 N HN 0.675 nan 8.380 nan 0.000 0.552 30 K N 1.068 121.469 120.400 0.003 0.000 2.156 30 K HA 0.493 4.813 4.320 0.001 0.000 0.250 30 K C 0.086 176.688 176.600 0.004 0.000 0.955 30 K CA -0.262 56.027 56.287 0.003 0.000 0.855 30 K CB 1.337 33.840 32.500 0.004 0.000 1.101 30 K HN 0.237 nan 8.250 nan 0.000 0.434 31 E N 0.495 120.698 120.200 0.004 0.000 2.356 31 E HA 0.457 4.808 4.350 0.001 0.000 0.275 31 E C -1.158 175.445 176.600 0.005 0.000 0.904 31 E CA -1.055 55.347 56.400 0.004 0.000 0.757 31 E CB 2.426 32.128 29.700 0.003 0.000 1.232 31 E HN 0.346 nan 8.360 nan 0.000 0.442 32 V N -0.686 119.232 119.914 0.006 0.000 2.925 32 V HA 0.774 4.894 4.120 0.001 0.000 0.311 32 V C -0.880 175.218 176.094 0.007 0.000 1.104 32 V CA -1.101 61.203 62.300 0.007 0.000 0.954 32 V CB 1.860 33.688 31.823 0.008 0.000 1.022 32 V HN 0.807 nan 8.190 nan 0.000 0.427 33 R N 2.116 122.620 120.500 0.007 0.000 2.807 33 R HA 1.023 5.363 4.340 0.001 0.000 0.276 33 R C -0.147 176.158 176.300 0.009 0.000 0.979 33 R CA -0.192 55.912 56.100 0.007 0.000 0.928 33 R CB 2.293 32.596 30.300 0.005 0.000 1.191 33 R HN 1.744 nan 8.270 nan 0.000 0.471 34 G N 1.451 110.257 108.800 0.010 0.000 2.320 34 G HA2 0.254 4.214 3.960 0.001 0.000 0.296 34 G HA3 0.254 4.214 3.960 0.001 0.000 0.296 34 G C -1.326 173.583 174.900 0.015 0.000 1.306 34 G CA -1.081 44.026 45.100 0.012 0.000 0.836 34 G HN 0.345 nan 8.290 nan 0.000 0.517 35 M N 0.970 120.580 119.600 0.017 0.000 2.120 35 M HA 0.335 4.816 4.480 0.001 0.000 0.354 35 M C -0.054 176.264 176.300 0.030 0.000 1.287 35 M CA -0.775 54.537 55.300 0.020 0.000 1.103 35 M CB 0.714 33.325 32.600 0.019 0.000 1.623 35 M HN 0.468 nan 8.290 nan 0.000 0.471 36 L N 6.008 127.253 121.223 0.036 0.000 2.418 36 L HA 0.115 4.455 4.340 0.001 0.000 0.274 36 L C 0.959 177.871 176.870 0.071 0.000 1.135 36 L CA 0.855 55.730 54.840 0.058 0.000 0.870 36 L CB 0.130 42.226 42.059 0.062 0.000 1.154 36 L HN 0.547 nan 8.230 nan 0.000 0.462 37 R N 2.238 122.780 120.500 0.071 0.000 2.419 37 R HA 0.356 4.697 4.340 0.001 0.000 0.235 37 R C -0.124 176.213 176.300 0.061 0.000 0.899 37 R CA 0.114 56.249 56.100 0.059 0.000 1.048 37 R CB 0.232 30.553 30.300 0.035 0.000 1.182 37 R HN 0.640 nan 8.270 nan 0.000 0.544 38 S N -0.234 115.518 115.700 0.088 0.000 2.565 38 S HA 0.567 5.037 4.470 0.001 0.000 0.274 38 S C -2.031 172.641 174.600 0.120 0.000 1.144 38 S CA -0.740 57.483 58.200 0.038 0.000 0.849 38 S CB 0.991 64.184 63.200 -0.011 0.000 1.103 38 S HN 0.208 nan 8.310 nan 0.000 0.455 39 Y N 0.846 121.153 120.300 0.011 0.000 2.641 39 Y HA 0.784 5.335 4.550 0.001 0.000 0.333 39 Y C -1.312 174.580 175.900 -0.013 0.000 1.174 39 Y CA -0.917 57.183 58.100 -0.000 0.000 1.057 39 Y CB 0.558 39.015 38.460 -0.006 0.000 1.322 39 Y HN 0.701 nan 8.280 nan 0.000 0.457 40 D N -0.379 120.062 120.400 0.068 0.000 2.744 40 D HA 0.145 4.785 4.640 0.001 0.000 0.304 40 D C 0.687 177.004 176.300 0.028 0.000 1.179 40 D CA -0.527 53.454 54.000 -0.031 0.000 1.024 40 D CB 0.465 41.241 40.800 -0.041 0.000 1.453 40 D HN 0.636 nan 8.370 nan 0.000 0.529 41 Q N -0.358 119.375 119.800 -0.112 0.000 2.364 41 Q HA -0.193 4.148 4.340 0.001 0.000 0.209 41 Q C 0.159 176.018 176.000 -0.235 0.000 0.977 41 Q CA 1.481 57.161 55.803 -0.205 0.000 0.885 41 Q CB -0.518 28.042 28.738 -0.297 0.000 0.941 41 Q HN 0.583 nan 8.270 nan 0.000 0.464 42 H N 0.199 119.283 119.070 0.024 0.000 2.551 42 H HA 0.322 4.879 4.556 0.001 0.000 0.271 42 H C 0.462 175.805 175.328 0.026 0.000 0.984 42 H CA 0.404 56.464 56.048 0.020 0.000 1.164 42 H CB 0.281 30.052 29.762 0.014 0.000 1.437 42 H HN 0.252 nan 8.280 nan 0.000 0.550 43 M N 0.242 119.915 119.600 0.121 0.000 2.818 43 M HA -0.205 4.276 4.480 0.001 0.000 0.204 43 M C -0.686 175.675 176.300 0.102 0.000 0.552 43 M CA 0.253 55.614 55.300 0.102 0.000 0.687 43 M CB -1.352 31.288 32.600 0.066 0.000 2.512 43 M HN 0.164 nan 8.290 nan 0.000 0.563 44 N N 1.806 120.574 118.700 0.113 0.000 2.497 44 N HA 0.631 5.372 4.740 0.001 0.000 0.271 44 N C -0.418 175.141 175.510 0.083 0.000 1.142 44 N CA 0.355 53.454 53.050 0.082 0.000 0.965 44 N CB 0.871 39.403 38.487 0.075 0.000 1.077 44 N HN 0.380 nan 8.380 nan 0.000 0.462 45 L N 0.648 121.912 121.223 0.068 0.000 2.327 45 L HA 0.670 5.011 4.340 0.001 0.000 0.258 45 L C -0.447 176.453 176.870 0.051 0.000 1.024 45 L CA -1.147 53.738 54.840 0.075 0.000 0.825 45 L CB 1.948 44.052 42.059 0.075 0.000 1.386 45 L HN 0.018 nan 8.230 nan 0.000 0.417 46 V N 2.407 122.353 119.914 0.054 0.000 2.577 46 V HA 0.513 4.634 4.120 0.001 0.000 0.303 46 V C -0.475 175.644 176.094 0.041 0.000 1.042 46 V CA -0.347 61.975 62.300 0.037 0.000 0.872 46 V CB 2.121 33.960 31.823 0.028 0.000 0.998 46 V HN 0.454 nan 8.190 nan 0.000 0.423 47 L N 4.077 125.319 121.223 0.031 0.000 2.362 47 L HA 0.766 5.107 4.340 0.001 0.000 0.271 47 L C 0.091 176.974 176.870 0.021 0.000 1.002 47 L CA -0.395 54.462 54.840 0.028 0.000 0.818 47 L CB 2.470 44.544 42.059 0.024 0.000 1.298 47 L HN 0.766 nan 8.230 nan 0.000 0.420 48 S N -0.692 115.020 115.700 0.020 0.000 2.621 48 S HA 0.412 4.883 4.470 0.001 0.000 0.302 48 S C -0.086 174.522 174.600 0.013 0.000 1.093 48 S CA -0.569 57.640 58.200 0.016 0.000 1.017 48 S CB 1.846 65.055 63.200 0.015 0.000 1.077 48 S HN 0.764 nan 8.310 nan 0.000 0.517 49 D N 0.801 121.207 120.400 0.011 0.000 2.708 49 D HA -0.171 4.470 4.640 0.001 0.000 0.236 49 D C 0.165 176.470 176.300 0.009 0.000 1.146 49 D CA 1.118 55.123 54.000 0.009 0.000 0.662 49 D CB -1.471 39.334 40.800 0.009 0.000 1.059 49 D HN 0.844 nan 8.370 nan 0.000 0.428 50 S N -0.660 115.046 115.700 0.010 0.000 2.617 50 S HA 0.622 5.093 4.470 0.001 0.000 0.269 50 S C 0.111 174.715 174.600 0.007 0.000 1.292 50 S CA -0.548 57.657 58.200 0.009 0.000 1.010 50 S CB 2.684 65.890 63.200 0.011 0.000 0.944 50 S HN 0.362 nan 8.310 nan 0.000 0.536 51 E N -0.116 120.089 120.200 0.007 0.000 2.356 51 E HA 0.275 4.625 4.350 0.001 0.000 0.275 51 E C -1.373 175.230 176.600 0.005 0.000 0.904 51 E CA -0.578 55.825 56.400 0.006 0.000 0.757 51 E CB 1.736 31.439 29.700 0.005 0.000 1.232 51 E HN 0.796 nan 8.360 nan 0.000 0.442 52 E N 2.270 122.473 120.200 0.005 0.000 2.313 52 E HA 0.202 4.553 4.350 0.001 0.000 0.276 52 E C -0.527 176.075 176.600 0.004 0.000 1.031 52 E CA -0.520 55.882 56.400 0.004 0.000 0.857 52 E CB 1.005 30.707 29.700 0.004 0.000 1.040 52 E HN 0.278 nan 8.360 nan 0.000 0.408 53 I N 4.207 124.779 120.570 0.003 0.000 2.256 53 I HA -0.016 4.155 4.170 0.001 0.000 0.294 53 I C 0.097 176.216 176.117 0.002 0.000 1.127 53 I CA -0.024 61.277 61.300 0.003 0.000 1.247 53 I CB -0.009 37.993 38.000 0.003 0.000 1.460 53 I HN 0.190 nan 8.210 nan 0.000 0.511 54 Q N 3.314 123.116 119.800 0.002 0.000 2.327 54 Q HA 0.271 4.612 4.340 0.001 0.000 0.254 54 Q C 1.222 177.223 176.000 0.002 0.000 0.952 54 Q CA -0.030 55.774 55.803 0.002 0.000 0.884 54 Q CB 1.199 29.938 28.738 0.002 0.000 1.224 54 Q HN 0.526 nan 8.270 nan 0.000 0.422 55 S N 1.415 117.115 115.700 0.001 0.000 2.368 55 S HA -0.118 4.353 4.470 0.001 0.000 0.224 55 S C 0.762 175.362 174.600 0.001 0.000 1.029 55 S CA 1.271 59.472 58.200 0.001 0.000 0.988 55 S CB 0.027 63.228 63.200 0.001 0.000 0.838 55 S HN 0.696 nan 8.310 nan 0.000 0.462 56 D N 0.986 121.386 120.400 0.001 0.000 2.652 56 D HA 0.203 4.843 4.640 0.001 0.000 0.247 56 D C 1.313 177.614 176.300 0.001 0.000 1.232 56 D CA 0.669 54.670 54.000 0.001 0.000 0.863 56 D CB -0.562 40.239 40.800 0.001 0.000 1.023 56 D HN 0.371 nan 8.370 nan 0.000 0.474 57 G N 1.780 110.580 108.800 0.001 0.000 4.861 57 G HA2 -0.441 3.519 3.960 0.001 0.000 0.226 57 G HA3 -0.441 3.519 3.960 0.001 0.000 0.226 57 G C 0.539 175.440 174.900 0.001 0.000 1.350 57 G CA 1.193 46.294 45.100 0.001 0.000 1.018 57 G HN 1.075 nan 8.290 nan 0.000 0.712 58 S N 1.288 116.989 115.700 0.001 0.000 2.952 58 S HA 0.360 4.831 4.470 0.001 0.000 0.351 58 S C 0.703 175.304 174.600 0.002 0.000 1.211 58 S CA 0.807 59.008 58.200 0.002 0.000 1.002 58 S CB 0.545 63.745 63.200 0.001 0.000 0.702 58 S HN 2.070 nan 8.310 nan 0.000 0.495 59 G N 1.116 109.917 108.800 0.002 0.000 2.389 59 G HA2 0.543 4.504 3.960 0.001 0.000 0.328 59 G HA3 0.543 4.504 3.960 0.001 0.000 0.328 59 G C -0.680 174.221 174.900 0.003 0.000 1.133 59 G CA -1.027 44.075 45.100 0.002 0.000 0.891 59 G HN 0.789 nan 8.290 nan 0.000 0.485 60 K N 1.487 121.889 120.400 0.003 0.000 2.621 60 K HA 0.284 4.604 4.320 0.001 0.000 0.233 60 K C -0.024 176.578 176.600 0.004 0.000 0.972 60 K CA -0.492 55.797 56.287 0.003 0.000 0.988 60 K CB 0.367 32.869 32.500 0.003 0.000 1.187 60 K HN 0.387 nan 8.250 nan 0.000 0.471 61 K N 3.979 124.382 120.400 0.004 0.000 2.401 61 K HA 0.154 4.474 4.320 0.001 0.000 0.278 61 K C 0.305 176.908 176.600 0.005 0.000 1.018 61 K CA 0.027 56.316 56.287 0.004 0.000 0.981 61 K CB 0.793 33.295 32.500 0.004 0.000 0.933 61 K HN 0.551 nan 8.250 nan 0.000 0.477 62 L N 2.023 123.249 121.223 0.005 0.000 2.766 62 L HA 0.130 4.471 4.340 0.001 0.000 0.242 62 L C 1.164 178.038 176.870 0.006 0.000 1.136 62 L CA 0.067 54.910 54.840 0.006 0.000 0.933 62 L CB 0.039 42.102 42.059 0.006 0.000 1.241 62 L HN 1.127 nan 8.230 nan 0.000 0.522 63 G N 0.847 109.651 108.800 0.007 0.000 2.550 63 G HA2 -0.299 3.661 3.960 0.001 0.000 0.277 63 G HA3 -0.299 3.661 3.960 0.001 0.000 0.277 63 G C 0.069 174.974 174.900 0.009 0.000 1.190 63 G CA 0.063 45.168 45.100 0.007 0.000 0.971 63 G HN 0.127 nan 8.290 nan 0.000 0.559 64 T N 1.879 116.438 114.554 0.009 0.000 2.817 64 T HA 0.552 4.903 4.350 0.001 0.000 0.293 64 T C 0.478 175.184 174.700 0.010 0.000 0.964 64 T CA 0.810 62.916 62.100 0.010 0.000 1.085 64 T CB 0.441 69.315 68.868 0.010 0.000 0.921 64 T HN 1.128 nan 8.240 nan 0.000 0.502 65 I N -0.397 120.180 120.570 0.013 0.000 2.686 65 I HA 0.771 4.942 4.170 0.001 0.000 0.295 65 I C -1.118 175.008 176.117 0.016 0.000 1.114 65 I CA -1.408 59.899 61.300 0.013 0.000 1.038 65 I CB 2.072 40.080 38.000 0.012 0.000 1.238 65 I HN 0.195 nan 8.210 nan 0.000 0.420 66 V N 6.184 126.107 119.914 0.014 0.000 2.370 66 V HA 0.466 4.587 4.120 0.001 0.000 0.283 66 V C 0.092 176.196 176.094 0.017 0.000 1.023 66 V CA -0.321 61.989 62.300 0.017 0.000 0.857 66 V CB 1.426 33.257 31.823 0.013 0.000 0.985 66 V HN 0.521 nan 8.190 nan 0.000 0.443 67 I N 4.915 125.499 120.570 0.023 0.000 2.354 67 I HA 0.474 4.644 4.170 0.001 0.000 0.292 67 I C 0.498 176.630 176.117 0.025 0.000 0.989 67 I CA -0.536 60.777 61.300 0.022 0.000 1.188 67 I CB 1.321 39.336 38.000 0.026 0.000 1.342 67 I HN 0.508 nan 8.210 nan 0.000 0.457 68 R N 3.902 124.413 120.500 0.018 0.000 2.316 68 R HA 0.164 4.504 4.340 0.001 0.000 0.314 68 R C 1.347 177.661 176.300 0.023 0.000 1.069 68 R CA 0.142 56.252 56.100 0.016 0.000 0.959 68 R CB 0.994 31.297 30.300 0.004 0.000 0.987 68 R HN 0.913 nan 8.270 nan 0.000 0.446 69 G N 2.825 111.647 108.800 0.037 0.000 2.485 69 G HA2 -0.329 3.632 3.960 0.001 0.000 0.221 69 G HA3 -0.329 3.632 3.960 0.001 0.000 0.221 69 G C 0.947 175.867 174.900 0.034 0.000 1.115 69 G CA 1.014 46.143 45.100 0.049 0.000 0.751 69 G HN 0.826 nan 8.290 nan 0.000 0.567 70 D N 0.268 120.677 120.400 0.015 0.000 2.309 70 D HA -0.068 4.573 4.640 0.001 0.000 0.212 70 D C 2.011 178.316 176.300 0.009 0.000 0.968 70 D CA 0.841 54.845 54.000 0.006 0.000 0.882 70 D CB -0.042 40.752 40.800 -0.011 0.000 0.918 70 D HN 0.271 nan 8.370 nan 0.000 0.503 71 N N -0.389 118.318 118.700 0.011 0.000 2.353 71 N HA 0.009 4.750 4.740 0.001 0.000 0.185 71 N C -0.377 175.140 175.510 0.012 0.000 1.098 71 N CA 0.044 53.100 53.050 0.009 0.000 0.872 71 N CB 1.104 39.596 38.487 0.008 0.000 0.970 71 N HN 0.077 nan 8.380 nan 0.000 0.467 72 V N 1.985 121.910 119.914 0.017 0.000 2.530 72 V HA 0.168 4.289 4.120 0.001 0.000 0.282 72 V C 1.517 177.619 176.094 0.013 0.000 1.048 72 V CA -0.032 62.278 62.300 0.017 0.000 0.997 72 V CB 1.497 33.333 31.823 0.023 0.000 0.987 72 V HN 0.040 nan 8.190 nan 0.000 0.477 73 I N 4.100 124.676 120.570 0.009 0.000 2.899 73 I HA 0.237 4.408 4.170 0.001 0.000 0.257 73 I C 0.115 176.234 176.117 0.004 0.000 1.115 73 I CA 0.721 62.025 61.300 0.007 0.000 1.451 73 I CB 0.351 38.354 38.000 0.005 0.000 1.251 73 I HN 0.366 nan 8.210 nan 0.000 0.456 74 L N 0.895 122.119 121.223 0.002 0.000 2.393 74 L HA 0.563 4.903 4.340 0.001 0.000 0.260 74 L C -1.132 175.735 176.870 -0.004 0.000 1.002 74 L CA -0.579 54.260 54.840 -0.003 0.000 0.818 74 L CB 3.004 45.061 42.059 -0.003 0.000 1.369 74 L HN -0.063 nan 8.230 nan 0.000 0.412 75 I N 1.098 121.661 120.570 -0.011 0.000 2.466 75 I HA 0.442 4.613 4.170 0.001 0.000 0.289 75 I C -0.603 175.502 176.117 -0.021 0.000 1.026 75 I CA -0.305 60.986 61.300 -0.015 0.000 1.078 75 I CB 2.194 40.179 38.000 -0.025 0.000 1.249 75 I HN 0.483 nan 8.210 nan 0.000 0.429 76 S N 7.121 122.811 115.700 -0.017 0.000 2.672 76 S HA 0.576 5.047 4.470 0.001 0.000 0.291 76 S C -2.756 171.834 174.600 -0.017 0.000 1.145 76 S CA -1.378 56.811 58.200 -0.018 0.000 1.013 76 S CB 1.722 64.915 63.200 -0.012 0.000 1.017 76 S HN 0.185 nan 8.310 nan 0.000 0.487 77 P HA 0.254 nan 4.420 nan 0.000 0.271 77 P C -0.687 176.606 177.300 -0.012 0.000 1.216 77 P CA -0.141 62.948 63.100 -0.018 0.000 0.771 77 P CB 0.455 32.142 31.700 -0.023 0.000 0.864 78 L N 0.000 121.218 121.223 -0.008 0.000 2.949 78 L HA 0.000 4.341 4.340 0.001 0.000 0.249 78 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 78 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 78 L HN 0.000 nan 8.230 nan 0.000 0.502