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_L 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 3.960 3.960 0.000 0.000 0.000 1 G C 0.000 174.959 174.900 0.098 0.000 0.000 1 G CA 0.000 45.152 45.100 0.087 0.000 0.000 2 A N 2.770 125.647 122.820 0.096 0.000 2.498 2 A HA 0.547 4.867 4.320 0.000 0.000 0.239 2 A C 1.027 178.592 177.584 -0.031 0.000 1.068 2 A CA 0.191 52.206 52.037 -0.038 0.000 0.766 2 A CB -0.027 18.894 19.000 -0.131 0.000 1.003 2 A HN 0.792 nan 8.150 nan 0.000 0.497 3 M N 2.880 122.443 119.600 -0.062 0.000 2.260 3 M HA -0.033 4.447 4.480 0.000 0.000 0.348 3 M C 0.888 177.185 176.300 -0.004 0.000 1.342 3 M CA 0.131 55.411 55.300 -0.034 0.000 1.040 3 M CB -0.043 32.517 32.600 -0.066 0.000 1.810 3 M HN 0.800 nan 8.290 nan 0.000 0.453 4 N N 2.217 120.933 118.700 0.027 0.000 2.454 4 N HA -0.081 4.659 4.740 0.000 0.000 0.260 4 N C 0.434 176.018 175.510 0.125 0.000 1.218 4 N CA 0.259 53.355 53.050 0.076 0.000 0.904 4 N CB 0.439 38.964 38.487 0.064 0.000 1.065 4 N HN 0.589 nan 8.380 nan 0.000 0.462 5 F N 4.214 124.167 119.950 0.005 0.000 2.115 5 F HA -0.172 4.355 4.527 0.000 0.000 0.300 5 F C 1.648 177.481 175.800 0.055 0.000 1.092 5 F CA 1.539 59.558 58.000 0.033 0.000 1.245 5 F CB 0.136 39.150 39.000 0.022 0.000 0.995 5 F HN 0.605 nan 8.300 nan 0.000 0.481 6 L N -0.342 120.947 121.223 0.110 0.000 2.592 6 L HA 0.212 4.552 4.340 0.000 0.000 0.227 6 L C 1.235 178.101 176.870 -0.007 0.000 1.127 6 L CA 0.244 55.087 54.840 0.006 0.000 0.884 6 L CB -0.714 41.394 42.059 0.081 0.000 1.065 6 L HN 0.106 nan 8.230 nan 0.000 0.457 7 A N 0.293 123.120 122.820 0.012 0.000 3.091 7 A HA 0.134 4.454 4.320 0.000 0.000 0.264 7 A C 1.278 178.868 177.584 0.011 0.000 1.673 7 A CA -0.273 51.771 52.037 0.011 0.000 1.362 7 A CB -0.409 18.601 19.000 0.017 0.000 1.137 7 A HN 0.361 nan 8.150 nan 0.000 0.617 8 E N 0.117 120.308 120.200 -0.015 0.000 2.130 8 E HA -0.176 4.174 4.350 0.000 0.000 0.196 8 E C 1.480 178.078 176.600 -0.004 0.000 0.998 8 E CA 1.847 58.233 56.400 -0.023 0.000 0.806 8 E CB -0.122 29.539 29.700 -0.065 0.000 0.738 8 E HN 0.692 nan 8.360 nan 0.000 0.459 9 T N 0.833 115.383 114.554 -0.008 0.000 2.746 9 T HA -0.165 4.185 4.350 0.000 0.000 0.267 9 T C 2.011 176.709 174.700 -0.003 0.000 1.039 9 T CA 1.291 63.385 62.100 -0.010 0.000 1.142 9 T CB -0.214 68.647 68.868 -0.012 0.000 0.866 9 T HN 0.282 nan 8.240 nan 0.000 0.444 10 A N 1.243 124.066 122.820 0.006 0.000 1.898 10 A HA -0.180 4.140 4.320 0.000 0.000 0.216 10 A C 2.177 179.770 177.584 0.015 0.000 1.181 10 A CA 1.741 53.775 52.037 -0.005 0.000 0.620 10 A CB -0.902 18.091 19.000 -0.011 0.000 0.819 10 A HN 0.526 nan 8.150 nan 0.000 0.442 11 H N 0.284 119.313 119.070 -0.068 0.000 2.353 11 H HA -0.090 4.466 4.556 0.000 0.000 0.300 11 H C 1.957 177.230 175.328 -0.091 0.000 1.090 11 H CA 1.942 57.951 56.048 -0.066 0.000 1.327 11 H CB -0.208 29.532 29.762 -0.037 0.000 1.383 11 H HN 0.569 nan 8.280 nan 0.000 0.508 12 K N 0.025 120.452 120.400 0.046 0.000 2.097 12 K HA -0.090 4.231 4.320 0.000 0.000 0.206 12 K C 2.158 178.733 176.600 -0.041 0.000 1.049 12 K CA 1.347 57.613 56.287 -0.035 0.000 0.933 12 K CB -0.005 32.467 32.500 -0.047 0.000 0.717 12 K HN 0.106 nan 8.250 nan 0.000 0.442 13 V N 1.806 121.692 119.914 -0.047 0.000 2.295 13 V HA -0.268 3.852 4.120 0.000 0.000 0.246 13 V C 2.328 178.346 176.094 -0.127 0.000 1.049 13 V CA 1.667 63.924 62.300 -0.072 0.000 1.024 13 V CB -0.357 31.425 31.823 -0.068 0.000 0.648 13 V HN 0.333 nan 8.190 nan 0.000 0.447 14 L N -0.100 120.991 121.223 -0.221 0.000 2.056 14 L HA -0.102 4.238 4.340 0.000 0.000 0.207 14 L C 2.750 179.386 176.870 -0.390 0.000 1.078 14 L CA 1.421 55.971 54.840 -0.485 0.000 0.749 14 L CB -0.836 40.612 42.059 -1.019 0.000 0.901 14 L HN 0.356 nan 8.230 nan 0.000 0.433 15 A N 0.051 122.785 122.820 -0.145 0.000 1.902 15 A HA -0.223 4.098 4.320 0.000 0.000 0.217 15 A C 2.136 179.737 177.584 0.028 0.000 1.181 15 A CA 1.689 53.768 52.037 0.071 0.000 0.623 15 A CB -0.411 18.621 19.000 0.053 0.000 0.818 15 A HN 0.455 nan 8.150 nan 0.000 0.443 16 E N -0.273 119.914 120.200 -0.022 0.000 2.285 16 E HA -0.036 4.314 4.350 0.000 0.000 0.194 16 E C 1.832 178.424 176.600 -0.014 0.000 0.997 16 E CA 0.868 57.259 56.400 -0.015 0.000 0.845 16 E CB -0.005 29.679 29.700 -0.026 0.000 0.782 16 E HN 0.556 nan 8.360 nan 0.000 0.491 17 S N 0.723 116.402 115.700 -0.034 0.000 2.496 17 S HA 0.011 4.482 4.470 0.000 0.000 0.224 17 S C 0.591 175.198 174.600 0.011 0.000 0.996 17 S CA -0.251 57.934 58.200 -0.026 0.000 0.927 17 S CB 0.050 63.214 63.200 -0.060 0.000 0.774 17 S HN 0.113 nan 8.310 nan 0.000 0.524 18 L N 3.262 124.514 121.223 0.048 0.000 2.540 18 L HA 0.060 4.400 4.340 0.000 0.000 0.276 18 L C 0.366 177.274 176.870 0.063 0.000 1.212 18 L CA 0.833 55.735 54.840 0.104 0.000 0.893 18 L CB -0.812 41.351 42.059 0.174 0.000 1.138 18 L HN 0.354 nan 8.230 nan 0.000 0.491 19 N N 1.397 120.132 118.700 0.059 0.000 2.800 19 N HA -0.238 4.502 4.740 0.000 0.000 0.250 19 N C -0.798 174.728 175.510 0.026 0.000 1.078 19 N CA 0.738 53.811 53.050 0.039 0.000 0.804 19 N CB -0.935 37.573 38.487 0.035 0.000 1.135 19 N HN 0.678 nan 8.380 nan 0.000 0.565 20 N N 0.182 118.897 118.700 0.024 0.000 2.405 20 N HA 0.463 5.203 4.740 0.000 0.000 0.285 20 N C -0.497 175.021 175.510 0.012 0.000 1.262 20 N CA -0.608 52.450 53.050 0.014 0.000 0.773 20 N CB 1.208 39.700 38.487 0.008 0.000 1.490 20 N HN -0.023 nan 8.380 nan 0.000 0.486 21 L N 1.147 122.375 121.223 0.007 0.000 2.416 21 L HA 0.312 4.652 4.340 0.000 0.000 0.272 21 L C 0.256 177.128 176.870 0.002 0.000 1.161 21 L CA -0.261 54.583 54.840 0.006 0.000 0.845 21 L CB 0.453 42.515 42.059 0.004 0.000 1.119 21 L HN 0.312 nan 8.230 nan 0.000 0.464 22 V N 2.249 122.165 119.914 0.003 0.000 3.114 22 V HA 0.564 4.684 4.120 0.000 0.000 0.308 22 V C -1.096 174.999 176.094 0.001 0.000 1.168 22 V CA -0.971 61.329 62.300 -0.001 0.000 1.015 22 V CB 2.358 34.179 31.823 -0.003 0.000 1.050 22 V HN 0.574 nan 8.190 nan 0.000 0.433 23 L N 3.112 124.334 121.223 -0.002 0.000 2.322 23 L HA 0.820 5.160 4.340 0.000 0.000 0.281 23 L C -1.107 175.763 176.870 -0.000 0.000 1.014 23 L CA -0.405 54.435 54.840 -0.000 0.000 0.815 23 L CB 1.741 43.799 42.059 -0.002 0.000 1.247 23 L HN 0.734 nan 8.230 nan 0.000 0.421 24 V N 5.455 125.371 119.914 0.003 0.000 2.444 24 V HA 0.417 4.537 4.120 0.000 0.000 0.294 24 V C -0.024 176.073 176.094 0.005 0.000 1.022 24 V CA -0.884 61.419 62.300 0.005 0.000 0.850 24 V CB 1.882 33.711 31.823 0.010 0.000 0.992 24 V HN 0.696 nan 8.190 nan 0.000 0.426 25 K N 5.227 125.629 120.400 0.004 0.000 2.201 25 K HA 0.707 5.027 4.320 0.000 0.000 0.278 25 K C -1.028 175.575 176.600 0.006 0.000 1.027 25 K CA -0.347 55.942 56.287 0.004 0.000 0.909 25 K CB 1.381 33.883 32.500 0.002 0.000 1.062 25 K HN 0.491 nan 8.250 nan 0.000 0.465 26 L N 2.734 123.961 121.223 0.006 0.000 2.323 26 L HA 0.451 4.791 4.340 0.000 0.000 0.265 26 L C -0.286 176.587 176.870 0.006 0.000 1.012 26 L CA -1.112 53.733 54.840 0.007 0.000 0.820 26 L CB 1.784 43.848 42.059 0.008 0.000 1.334 26 L HN 0.547 nan 8.230 nan 0.000 0.427 27 K N 0.326 120.729 120.400 0.006 0.000 2.263 27 K HA 0.652 4.972 4.320 0.000 0.000 0.272 27 K C 0.449 177.051 176.600 0.004 0.000 1.033 27 K CA -0.111 56.178 56.287 0.004 0.000 0.884 27 K CB 1.360 33.863 32.500 0.004 0.000 1.107 27 K HN 0.784 nan 8.250 nan 0.000 0.460 28 G N 1.710 110.512 108.800 0.003 0.000 2.159 28 G HA2 -0.232 3.728 3.960 0.000 0.000 0.227 28 G HA3 -0.232 3.728 3.960 0.000 0.000 0.227 28 G C -0.584 174.318 174.900 0.003 0.000 0.986 28 G CA -0.067 45.035 45.100 0.003 0.000 0.651 28 G HN 0.796 nan 8.290 nan 0.000 0.523 29 N N -0.329 118.373 118.700 0.004 0.000 2.745 29 N HA 0.240 4.980 4.740 0.000 0.000 0.256 29 N C -0.474 175.038 175.510 0.004 0.000 1.268 29 N CA -0.620 52.432 53.050 0.004 0.000 0.887 29 N CB 1.129 39.619 38.487 0.005 0.000 1.575 29 N HN 0.191 nan 8.380 nan 0.000 0.496 30 K N 1.018 121.421 120.400 0.004 0.000 2.380 30 K HA 0.022 4.343 4.320 0.000 0.000 0.267 30 K C 0.329 176.931 176.600 0.004 0.000 0.990 30 K CA -0.150 56.139 56.287 0.003 0.000 0.946 30 K CB 0.486 32.987 32.500 0.003 0.000 0.937 30 K HN 0.528 nan 8.250 nan 0.000 0.491 31 E N 0.535 120.738 120.200 0.004 0.000 2.415 31 E HA 0.128 4.478 4.350 0.000 0.000 0.262 31 E C -0.273 176.330 176.600 0.005 0.000 1.038 31 E CA -0.700 55.703 56.400 0.004 0.000 0.921 31 E CB 0.506 30.208 29.700 0.003 0.000 0.950 31 E HN 0.279 nan 8.360 nan 0.000 0.438 32 V N -0.054 119.864 119.914 0.006 0.000 2.864 32 V HA 0.711 4.831 4.120 0.000 0.000 0.314 32 V C -0.528 175.570 176.094 0.007 0.000 1.073 32 V CA -1.250 61.054 62.300 0.007 0.000 0.956 32 V CB 1.713 33.542 31.823 0.009 0.000 1.023 32 V HN 0.733 nan 8.190 nan 0.000 0.435 33 R N 1.267 121.771 120.500 0.007 0.000 2.686 33 R HA 0.899 5.240 4.340 0.000 0.000 0.283 33 R C -0.099 176.206 176.300 0.009 0.000 0.978 33 R CA -0.097 56.007 56.100 0.007 0.000 0.897 33 R CB 2.326 32.629 30.300 0.005 0.000 1.192 33 R HN 1.400 nan 8.270 nan 0.000 0.457 34 G N 1.297 110.103 108.800 0.010 0.000 2.320 34 G HA2 0.218 4.178 3.960 0.000 0.000 0.296 34 G HA3 0.218 4.178 3.960 0.000 0.000 0.296 34 G C -1.485 173.424 174.900 0.015 0.000 1.306 34 G CA -0.952 44.155 45.100 0.012 0.000 0.836 34 G HN 0.183 nan 8.290 nan 0.000 0.517 35 M N 0.944 120.554 119.600 0.017 0.000 2.146 35 M HA 0.316 4.796 4.480 0.000 0.000 0.352 35 M C -0.039 176.279 176.300 0.031 0.000 1.343 35 M CA -0.703 54.610 55.300 0.021 0.000 1.115 35 M CB 0.730 33.342 32.600 0.020 0.000 1.657 35 M HN 0.474 nan 8.290 nan 0.000 0.471 36 L N 6.030 127.276 121.223 0.037 0.000 2.418 36 L HA 0.129 4.470 4.340 0.000 0.000 0.274 36 L C 0.978 177.892 176.870 0.073 0.000 1.135 36 L CA 0.803 55.678 54.840 0.059 0.000 0.870 36 L CB 0.153 42.249 42.059 0.062 0.000 1.154 36 L HN 0.549 nan 8.230 nan 0.000 0.462 37 R N 2.208 122.751 120.500 0.073 0.000 2.344 37 R HA 0.348 4.688 4.340 0.000 0.000 0.209 37 R C -0.101 176.239 176.300 0.066 0.000 0.886 37 R CA 0.155 56.292 56.100 0.062 0.000 1.040 37 R CB 0.239 30.562 30.300 0.038 0.000 1.114 37 R HN 0.644 nan 8.270 nan 0.000 0.547 38 S N -0.226 115.529 115.700 0.091 0.000 2.543 38 S HA 0.573 5.044 4.470 0.000 0.000 0.274 38 S C -1.971 172.706 174.600 0.127 0.000 1.149 38 S CA -0.736 57.493 58.200 0.048 0.000 0.866 38 S CB 1.018 64.217 63.200 -0.001 0.000 1.111 38 S HN 0.204 nan 8.310 nan 0.000 0.457 39 Y N 0.964 121.273 120.300 0.016 0.000 2.624 39 Y HA 0.802 5.352 4.550 0.000 0.000 0.334 39 Y C -1.251 174.645 175.900 -0.007 0.000 1.155 39 Y CA -0.919 57.185 58.100 0.006 0.000 1.046 39 Y CB 0.622 39.083 38.460 0.001 0.000 1.316 39 Y HN 0.694 nan 8.280 nan 0.000 0.457 40 D N -0.488 119.957 120.400 0.075 0.000 2.744 40 D HA 0.140 4.780 4.640 0.000 0.000 0.304 40 D C 0.647 176.967 176.300 0.033 0.000 1.179 40 D CA -0.524 53.458 54.000 -0.031 0.000 1.024 40 D CB 0.426 41.200 40.800 -0.043 0.000 1.453 40 D HN 0.630 nan 8.370 nan 0.000 0.529 41 Q N -0.392 119.340 119.800 -0.113 0.000 2.364 41 Q HA -0.180 4.160 4.340 0.000 0.000 0.209 41 Q C 0.123 175.984 176.000 -0.233 0.000 0.977 41 Q CA 1.454 57.136 55.803 -0.203 0.000 0.885 41 Q CB -0.487 28.071 28.738 -0.299 0.000 0.941 41 Q HN 0.580 nan 8.270 nan 0.000 0.464 42 H N 0.241 119.327 119.070 0.026 0.000 2.586 42 H HA 0.326 4.882 4.556 0.000 0.000 0.273 42 H C 0.449 175.794 175.328 0.028 0.000 0.997 42 H CA 0.381 56.441 56.048 0.021 0.000 1.177 42 H CB 0.298 30.069 29.762 0.014 0.000 1.471 42 H HN 0.244 nan 8.280 nan 0.000 0.538 43 M N 0.250 119.925 119.600 0.125 0.000 2.818 43 M HA -0.205 4.275 4.480 0.000 0.000 0.204 43 M C -0.690 175.674 176.300 0.105 0.000 0.552 43 M CA 0.271 55.635 55.300 0.107 0.000 0.687 43 M CB -1.384 31.258 32.600 0.069 0.000 2.512 43 M HN 0.172 nan 8.290 nan 0.000 0.563 44 N N 1.888 120.657 118.700 0.115 0.000 2.497 44 N HA 0.610 5.350 4.740 0.000 0.000 0.268 44 N C -0.391 175.170 175.510 0.085 0.000 1.171 44 N CA 0.382 53.483 53.050 0.084 0.000 0.948 44 N CB 0.869 39.401 38.487 0.076 0.000 1.069 44 N HN 0.386 nan 8.380 nan 0.000 0.460 45 L N 0.674 121.939 121.223 0.071 0.000 2.283 45 L HA 0.688 5.028 4.340 0.000 0.000 0.259 45 L C -0.403 176.500 176.870 0.054 0.000 1.027 45 L CA -1.152 53.735 54.840 0.079 0.000 0.828 45 L CB 1.873 43.979 42.059 0.078 0.000 1.380 45 L HN 0.018 nan 8.230 nan 0.000 0.425 46 V N 2.235 122.183 119.914 0.057 0.000 2.577 46 V HA 0.501 4.622 4.120 0.000 0.000 0.303 46 V C -0.533 175.587 176.094 0.043 0.000 1.042 46 V CA -0.338 61.986 62.300 0.040 0.000 0.872 46 V CB 2.166 34.008 31.823 0.032 0.000 0.998 46 V HN 0.451 nan 8.190 nan 0.000 0.423 47 L N 4.102 125.344 121.223 0.033 0.000 2.362 47 L HA 0.757 5.098 4.340 0.000 0.000 0.271 47 L C 0.122 177.006 176.870 0.023 0.000 1.002 47 L CA -0.379 54.479 54.840 0.029 0.000 0.818 47 L CB 2.445 44.519 42.059 0.025 0.000 1.298 47 L HN 0.771 nan 8.230 nan 0.000 0.420 48 S N -0.763 114.950 115.700 0.021 0.000 2.621 48 S HA 0.387 4.857 4.470 0.000 0.000 0.302 48 S C -0.062 174.547 174.600 0.014 0.000 1.093 48 S CA -0.560 57.650 58.200 0.017 0.000 1.017 48 S CB 1.798 65.008 63.200 0.017 0.000 1.077 48 S HN 0.780 nan 8.310 nan 0.000 0.517 49 D N 0.634 121.040 120.400 0.011 0.000 2.737 49 D HA -0.184 4.456 4.640 0.000 0.000 0.233 49 D C 0.251 176.557 176.300 0.009 0.000 1.155 49 D CA 1.143 55.149 54.000 0.010 0.000 0.667 49 D CB -1.387 39.418 40.800 0.009 0.000 1.060 49 D HN 0.845 nan 8.370 nan 0.000 0.427 50 S N -0.362 115.344 115.700 0.010 0.000 2.645 50 S HA 0.610 5.081 4.470 0.000 0.000 0.266 50 S C 0.098 174.703 174.600 0.008 0.000 1.258 50 S CA -0.185 58.021 58.200 0.010 0.000 0.990 50 S CB 1.793 65.000 63.200 0.012 0.000 0.967 50 S HN 0.437 nan 8.310 nan 0.000 0.556 51 E N -0.650 119.555 120.200 0.007 0.000 2.352 51 E HA 0.378 4.728 4.350 0.000 0.000 0.280 51 E C -1.514 175.089 176.600 0.006 0.000 0.930 51 E CA -0.857 55.547 56.400 0.006 0.000 0.765 51 E CB 1.293 30.996 29.700 0.005 0.000 1.219 51 E HN 0.726 nan 8.360 nan 0.000 0.434 52 E N 3.441 123.644 120.200 0.005 0.000 2.167 52 E HA 0.199 4.549 4.350 0.000 0.000 0.284 52 E C -0.356 176.246 176.600 0.004 0.000 1.016 52 E CA -0.794 55.609 56.400 0.005 0.000 0.817 52 E CB 0.762 30.464 29.700 0.005 0.000 1.080 52 E HN 0.388 nan 8.360 nan 0.000 0.397 53 I N 4.717 125.289 120.570 0.004 0.000 2.416 53 I HA 0.044 4.214 4.170 0.000 0.000 0.288 53 I C 0.702 176.820 176.117 0.003 0.000 1.051 53 I CA -0.158 61.144 61.300 0.003 0.000 1.375 53 I CB 0.641 38.642 38.000 0.003 0.000 1.407 53 I HN 0.561 nan 8.210 nan 0.000 0.516 54 Q N 3.789 123.590 119.800 0.002 0.000 2.237 54 Q HA 0.242 4.583 4.340 0.000 0.000 0.219 54 Q C 1.329 177.329 176.000 0.002 0.000 0.999 54 Q CA -0.251 55.553 55.803 0.002 0.000 0.959 54 Q CB 0.587 29.326 28.738 0.002 0.000 1.173 54 Q HN 0.713 nan 8.270 nan 0.000 0.527 55 S N -0.320 115.381 115.700 0.001 0.000 2.447 55 S HA -0.137 4.333 4.470 0.000 0.000 0.233 55 S C 0.836 175.437 174.600 0.001 0.000 1.006 55 S CA 1.379 59.579 58.200 0.001 0.000 0.957 55 S CB -0.102 63.098 63.200 0.001 0.000 0.773 55 S HN 0.701 nan 8.310 nan 0.000 0.507 56 D N 0.106 120.506 120.400 0.001 0.000 2.339 56 D HA 0.220 4.860 4.640 0.000 0.000 0.217 56 D C 1.430 177.730 176.300 0.001 0.000 1.050 56 D CA 0.664 54.665 54.000 0.001 0.000 0.856 56 D CB -0.243 40.558 40.800 0.001 0.000 0.922 56 D HN 0.571 nan 8.370 nan 0.000 0.518 57 G N 0.898 109.699 108.800 0.001 0.000 2.241 57 G HA2 -0.323 3.637 3.960 0.000 0.000 0.244 57 G HA3 -0.323 3.637 3.960 0.000 0.000 0.244 57 G C 0.527 175.428 174.900 0.001 0.000 0.998 57 G CA 0.406 45.507 45.100 0.001 0.000 0.621 57 G HN 0.773 nan 8.290 nan 0.000 0.519 58 S N 0.050 115.750 115.700 0.001 0.000 2.580 58 S HA 0.560 5.030 4.470 0.000 0.000 0.266 58 S C 0.494 175.096 174.600 0.002 0.000 1.354 58 S CA 0.607 58.808 58.200 0.002 0.000 1.008 58 S CB 1.788 64.989 63.200 0.002 0.000 0.898 58 S HN 1.876 nan 8.310 nan 0.000 0.555 59 G N 0.850 109.651 108.800 0.002 0.000 2.666 59 G HA2 0.537 4.497 3.960 0.000 0.000 0.303 59 G HA3 0.537 4.497 3.960 0.000 0.000 0.303 59 G C -1.111 173.791 174.900 0.003 0.000 1.412 59 G CA -0.920 44.181 45.100 0.003 0.000 0.979 59 G HN 0.508 nan 8.290 nan 0.000 0.507 60 K N 2.629 123.031 120.400 0.003 0.000 2.248 60 K HA 0.281 4.601 4.320 0.000 0.000 0.281 60 K C 0.070 176.673 176.600 0.004 0.000 1.054 60 K CA -0.728 55.561 56.287 0.003 0.000 0.903 60 K CB 1.727 34.229 32.500 0.003 0.000 1.077 60 K HN 0.326 nan 8.250 nan 0.000 0.474 61 K N 3.362 123.764 120.400 0.004 0.000 2.401 61 K HA 0.082 4.402 4.320 0.000 0.000 0.278 61 K C 1.044 177.647 176.600 0.005 0.000 1.018 61 K CA 0.101 56.391 56.287 0.005 0.000 0.981 61 K CB 0.510 33.012 32.500 0.004 0.000 0.933 61 K HN 0.523 nan 8.250 nan 0.000 0.477 62 L N 0.832 122.058 121.223 0.006 0.000 2.840 62 L HA 0.129 4.469 4.340 0.000 0.000 0.249 62 L C 1.231 178.105 176.870 0.007 0.000 1.119 62 L CA 0.259 55.103 54.840 0.006 0.000 0.930 62 L CB 0.206 42.269 42.059 0.007 0.000 1.295 62 L HN 0.993 nan 8.230 nan 0.000 0.534 63 G N 0.948 109.752 108.800 0.007 0.000 2.514 63 G HA2 -0.282 3.678 3.960 0.000 0.000 0.265 63 G HA3 -0.282 3.678 3.960 0.000 0.000 0.265 63 G C 0.008 174.913 174.900 0.009 0.000 1.150 63 G CA 0.019 45.123 45.100 0.008 0.000 0.959 63 G HN 0.082 nan 8.290 nan 0.000 0.556 64 T N 1.851 116.411 114.554 0.009 0.000 2.817 64 T HA 0.576 4.926 4.350 0.000 0.000 0.293 64 T C 0.435 175.141 174.700 0.011 0.000 0.964 64 T CA 0.754 62.861 62.100 0.011 0.000 1.085 64 T CB 0.540 69.414 68.868 0.011 0.000 0.921 64 T HN 1.151 nan 8.240 nan 0.000 0.502 65 I N -0.437 120.141 120.570 0.014 0.000 2.686 65 I HA 0.761 4.931 4.170 0.000 0.000 0.295 65 I C -1.114 175.014 176.117 0.017 0.000 1.114 65 I CA -1.401 59.908 61.300 0.014 0.000 1.038 65 I CB 2.057 40.065 38.000 0.013 0.000 1.238 65 I HN 0.197 nan 8.210 nan 0.000 0.420 66 V N 6.220 126.143 119.914 0.015 0.000 2.347 66 V HA 0.466 4.586 4.120 0.000 0.000 0.280 66 V C 0.095 176.200 176.094 0.018 0.000 1.021 66 V CA -0.301 62.010 62.300 0.018 0.000 0.847 66 V CB 1.382 33.213 31.823 0.014 0.000 0.990 66 V HN 0.518 nan 8.190 nan 0.000 0.444 67 I N 4.947 125.531 120.570 0.024 0.000 2.354 67 I HA 0.476 4.647 4.170 0.000 0.000 0.292 67 I C 0.496 176.628 176.117 0.026 0.000 0.989 67 I CA -0.552 60.763 61.300 0.024 0.000 1.188 67 I CB 1.362 39.378 38.000 0.027 0.000 1.342 67 I HN 0.491 nan 8.210 nan 0.000 0.457 68 R N 3.814 124.326 120.500 0.019 0.000 2.316 68 R HA 0.161 4.501 4.340 0.000 0.000 0.314 68 R C 1.352 177.666 176.300 0.024 0.000 1.069 68 R CA 0.142 56.252 56.100 0.018 0.000 0.959 68 R CB 0.999 31.303 30.300 0.006 0.000 0.987 68 R HN 0.923 nan 8.270 nan 0.000 0.446 69 G N 2.746 111.569 108.800 0.038 0.000 2.485 69 G HA2 -0.321 3.639 3.960 0.000 0.000 0.221 69 G HA3 -0.321 3.639 3.960 0.000 0.000 0.221 69 G C 0.968 175.890 174.900 0.036 0.000 1.115 69 G CA 0.896 46.027 45.100 0.052 0.000 0.751 69 G HN 0.754 nan 8.290 nan 0.000 0.567 70 D N 0.345 120.754 120.400 0.016 0.000 2.351 70 D HA -0.056 4.584 4.640 0.000 0.000 0.216 70 D C 1.829 178.135 176.300 0.009 0.000 0.968 70 D CA 0.707 54.710 54.000 0.006 0.000 0.899 70 D CB -0.067 40.725 40.800 -0.013 0.000 0.907 70 D HN 0.277 nan 8.370 nan 0.000 0.514 71 N N -0.585 118.121 118.700 0.011 0.000 2.205 71 N HA 0.037 4.777 4.740 0.000 0.000 0.201 71 N C -0.447 175.071 175.510 0.013 0.000 1.128 71 N CA -0.032 53.024 53.050 0.010 0.000 0.867 71 N CB 1.319 39.811 38.487 0.008 0.000 0.996 71 N HN 0.035 nan 8.380 nan 0.000 0.503 72 V N 2.040 121.965 119.914 0.018 0.000 2.555 72 V HA 0.152 4.272 4.120 0.000 0.000 0.286 72 V C 1.626 177.729 176.094 0.014 0.000 1.044 72 V CA 0.050 62.361 62.300 0.018 0.000 1.026 72 V CB 1.298 33.137 31.823 0.025 0.000 0.981 72 V HN 0.054 nan 8.190 nan 0.000 0.480 73 I N 4.592 125.168 120.570 0.010 0.000 2.681 73 I HA 0.175 4.346 4.170 0.000 0.000 0.247 73 I C 0.118 176.238 176.117 0.004 0.000 1.091 73 I CA 0.788 62.092 61.300 0.007 0.000 1.442 73 I CB 0.368 38.371 38.000 0.005 0.000 1.219 73 I HN 0.560 nan 8.210 nan 0.000 0.451 74 L N -1.345 119.879 121.223 0.002 0.000 2.540 74 L HA 0.648 4.988 4.340 0.000 0.000 0.256 74 L C -1.203 175.663 176.870 -0.005 0.000 1.001 74 L CA -0.754 54.084 54.840 -0.003 0.000 0.843 74 L CB 1.709 43.765 42.059 -0.005 0.000 1.436 74 L HN -0.112 nan 8.230 nan 0.000 0.410 75 I N 1.006 121.567 120.570 -0.014 0.000 2.498 75 I HA 0.688 4.858 4.170 0.000 0.000 0.290 75 I C -0.547 175.556 176.117 -0.023 0.000 1.032 75 I CA -0.511 60.778 61.300 -0.018 0.000 1.073 75 I CB 2.137 40.119 38.000 -0.030 0.000 1.251 75 I HN 0.737 nan 8.210 nan 0.000 0.426 76 S N 7.005 122.694 115.700 -0.019 0.000 2.707 76 S HA 0.561 5.031 4.470 0.000 0.000 0.303 76 S C -2.730 171.859 174.600 -0.018 0.000 1.132 76 S CA -1.423 56.766 58.200 -0.019 0.000 1.046 76 S CB 1.506 64.699 63.200 -0.013 0.000 1.004 76 S HN 0.189 nan 8.310 nan 0.000 0.483 77 P HA 0.216 nan 4.420 nan 0.000 0.267 77 P C -0.602 176.690 177.300 -0.013 0.000 1.205 77 P CA -0.100 62.989 63.100 -0.019 0.000 0.765 77 P CB 0.442 32.127 31.700 -0.025 0.000 0.828 78 L N 0.000 121.218 121.223 -0.008 0.000 2.949 78 L HA 0.000 4.340 4.340 0.000 0.000 0.249 78 L CA 0.000 54.837 54.840 -0.006 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