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 3lui_1_C DATA FIRST_RESID -1 DATA SEQUENCE NAMHFSIPET ESRSXXSGGS AYVAYNIHVN GVLHCRVRYS QLLGLHEQLR DATA SEQUENCE KEYGANVLPA FPPKKLFSLT PAEVEQRREQ LEKYMQAVRQ DPLLGSSETF DATA SEQUENCE NSFLRRAQQE T 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.552 175.510 0.071 0.000 1.280 -1 N CA 0.000 53.099 53.050 0.081 0.000 0.885 -1 N CB 0.000 38.562 38.487 0.125 0.000 1.341 0 A N 2.544 125.399 122.820 0.057 0.000 2.019 0 A HA 0.048 4.368 4.320 -0.000 0.000 0.219 0 A C 0.842 178.443 177.584 0.027 0.000 1.164 0 A CA 1.200 53.260 52.037 0.040 0.000 0.644 0 A CB -0.110 18.913 19.000 0.038 0.000 0.805 0 A HN 0.604 nan 8.150 nan 0.000 0.449 1 M N 0.016 119.641 119.600 0.041 0.000 2.006 1 M HA 0.204 4.684 4.480 -0.000 0.000 0.314 1 M C -0.894 175.394 176.300 -0.019 0.000 0.926 1 M CA -0.434 54.831 55.300 -0.058 0.000 0.906 1 M CB 1.397 33.939 32.600 -0.097 0.000 1.422 1 M HN 0.402 nan 8.290 nan 0.000 0.397 2 H N 2.902 121.903 119.070 -0.114 0.000 2.782 2 H HA 0.396 4.952 4.556 -0.000 0.000 0.285 2 H C -1.553 173.720 175.328 -0.093 0.000 1.093 2 H CA 0.010 56.042 56.048 -0.025 0.000 1.410 2 H CB 0.370 30.133 29.762 0.001 0.000 1.439 2 H HN 0.393 nan 8.280 nan 0.000 0.469 3 F N 3.516 123.238 119.950 -0.380 0.000 2.396 3 F HA 0.329 4.856 4.527 -0.000 0.000 0.343 3 F C 0.517 176.094 175.800 -0.371 0.000 1.104 3 F CA 0.054 57.900 58.000 -0.255 0.000 1.161 3 F CB 1.262 40.201 39.000 -0.100 0.000 1.146 3 F HN 0.632 nan 8.300 nan 0.000 0.522 4 S N 2.947 118.667 115.700 0.034 0.000 2.579 4 S HA 0.758 5.227 4.470 -0.000 0.000 0.272 4 S C -1.046 173.622 174.600 0.114 0.000 1.141 4 S CA -0.898 57.326 58.200 0.041 0.000 0.843 4 S CB 1.677 64.900 63.200 0.038 0.000 1.122 4 S HN 0.485 nan 8.310 nan 0.000 0.468 5 I N 2.244 122.865 120.570 0.084 0.000 2.750 5 I HA 0.309 4.479 4.170 -0.000 0.000 0.279 5 I C -1.885 174.250 176.117 0.030 0.000 1.206 5 I CA -2.173 59.188 61.300 0.103 0.000 1.101 5 I CB 1.779 39.888 38.000 0.182 0.000 1.431 5 I HN 0.505 nan 8.210 nan 0.000 0.551 6 P HA -0.070 nan 4.420 nan 0.000 0.217 6 P C 0.046 177.318 177.300 -0.047 0.000 1.150 6 P CA 1.446 64.480 63.100 -0.109 0.000 0.832 6 P CB 0.427 31.962 31.700 -0.275 0.000 0.787 7 E N -1.145 119.036 120.200 -0.031 0.000 2.343 7 E HA 0.447 4.797 4.350 -0.000 0.000 0.270 7 E C -0.356 176.251 176.600 0.011 0.000 0.895 7 E CA -0.777 55.621 56.400 -0.003 0.000 0.767 7 E CB 1.594 31.292 29.700 -0.004 0.000 1.248 7 E HN -0.057 nan 8.360 nan 0.000 0.440 8 T N -1.307 113.222 114.554 -0.041 0.000 2.950 8 T HA 0.756 5.106 4.350 -0.000 0.000 0.288 8 T C -0.597 174.033 174.700 -0.115 0.000 1.035 8 T CA -0.949 61.062 62.100 -0.148 0.000 1.028 8 T CB 1.472 70.166 68.868 -0.288 0.000 1.109 8 T HN 0.626 nan 8.240 nan 0.000 0.514 9 E N -0.262 119.850 120.200 -0.145 0.000 2.407 9 E HA 0.488 4.838 4.350 -0.000 0.000 0.279 9 E C -1.479 175.034 176.600 -0.145 0.000 1.012 9 E CA -1.078 55.255 56.400 -0.110 0.000 0.800 9 E CB 1.293 30.953 29.700 -0.067 0.000 1.276 9 E HN 0.406 nan 8.360 nan 0.000 0.452 10 S N 0.701 116.319 115.700 -0.136 0.000 2.474 10 S HA 0.365 4.835 4.470 -0.000 0.000 0.276 10 S C -0.309 174.148 174.600 -0.239 0.000 1.227 10 S CA -0.425 57.666 58.200 -0.181 0.000 1.050 10 S CB 0.432 63.557 63.200 -0.126 0.000 0.939 10 S HN 0.446 nan 8.310 nan 0.000 0.490 11 R N 1.813 122.046 120.500 -0.444 0.000 2.912 11 R HA 0.710 5.050 4.340 -0.000 0.000 0.262 11 R C -0.717 175.208 176.300 -0.626 0.000 1.057 11 R CA -0.463 55.350 56.100 -0.479 0.000 0.981 11 R CB 1.442 31.480 30.300 -0.438 0.000 1.201 11 R HN 0.625 nan 8.270 nan 0.000 0.484 16 G N 1.273 110.097 108.800 0.040 0.000 2.610 16 G HA2 0.526 4.486 3.960 -0.000 0.000 0.215 16 G HA3 0.526 4.486 3.960 -0.000 0.000 0.215 16 G C 1.050 175.993 174.900 0.072 0.000 1.243 16 G CA 0.585 45.717 45.100 0.052 0.000 0.847 16 G HN 1.564 nan 8.290 nan 0.000 0.560 17 G N -0.978 107.858 108.800 0.059 0.000 2.728 17 G HA2 0.183 4.142 3.960 -0.000 0.000 0.294 17 G HA3 0.183 4.142 3.960 -0.000 0.000 0.294 17 G C 0.192 175.141 174.900 0.082 0.000 1.342 17 G CA 0.231 45.373 45.100 0.069 0.000 0.866 17 G HN 1.609 nan 8.290 nan 0.000 0.534 18 S N -0.099 115.656 115.700 0.092 0.000 2.585 18 S HA 0.690 5.159 4.470 -0.000 0.000 0.273 18 S C 0.847 175.528 174.600 0.135 0.000 1.339 18 S CA 0.584 58.839 58.200 0.092 0.000 1.028 18 S CB 1.477 64.727 63.200 0.083 0.000 0.906 18 S HN 2.348 nan 8.310 nan 0.000 0.528 19 A N 1.794 124.655 122.820 0.069 0.000 2.407 19 A HA 0.580 4.900 4.320 -0.000 0.000 0.248 19 A C -0.247 177.384 177.584 0.078 0.000 1.082 19 A CA -0.550 51.485 52.037 -0.004 0.000 0.785 19 A CB -0.391 18.569 19.000 -0.067 0.000 1.020 19 A HN 1.151 nan 8.150 nan 0.000 0.489 20 Y N -1.240 119.074 120.300 0.023 0.000 2.638 20 Y HA 0.640 5.190 4.550 -0.000 0.000 0.339 20 Y C -0.639 175.268 175.900 0.011 0.000 1.084 20 Y CA -1.704 56.416 58.100 0.034 0.000 1.068 20 Y CB 0.660 39.157 38.460 0.061 0.000 1.294 20 Y HN 0.331 nan 8.280 nan 0.000 0.480 21 V N 2.438 122.473 119.914 0.202 0.000 2.455 21 V HA 0.609 4.728 4.120 -0.000 0.000 0.273 21 V C 0.295 176.457 176.094 0.114 0.000 1.045 21 V CA -0.116 62.199 62.300 0.024 0.000 0.976 21 V CB 0.109 31.905 31.823 -0.045 0.000 0.993 21 V HN 0.945 nan 8.190 nan 0.000 0.475 22 A N 5.365 128.164 122.820 -0.036 0.000 2.305 22 A HA 0.770 5.090 4.320 -0.000 0.000 0.322 22 A C -1.084 176.414 177.584 -0.143 0.000 1.187 22 A CA -0.461 51.633 52.037 0.096 0.000 0.825 22 A CB 0.484 19.562 19.000 0.129 0.000 1.164 22 A HN 0.728 nan 8.150 nan 0.000 0.498 23 Y N 1.939 122.353 120.300 0.191 0.000 2.335 23 Y HA 0.249 4.799 4.550 -0.001 0.000 0.339 23 Y C 0.213 176.221 175.900 0.180 0.000 0.987 23 Y CA -0.661 57.538 58.100 0.165 0.000 1.140 23 Y CB 1.221 39.785 38.460 0.173 0.000 1.173 23 Y HN 0.609 nan 8.280 nan 0.000 0.486 24 N N 4.847 123.699 118.700 0.253 0.000 2.448 24 N HA 0.216 4.956 4.740 -0.000 0.000 0.250 24 N C -0.613 175.104 175.510 0.344 0.000 1.136 24 N CA 0.040 53.252 53.050 0.270 0.000 0.953 24 N CB 0.374 38.998 38.487 0.227 0.000 1.251 24 N HN 0.587 nan 8.380 nan 0.000 0.502 25 I N 2.638 123.430 120.570 0.370 0.000 2.337 25 I HA 0.081 4.250 4.170 -0.000 0.000 0.291 25 I C 0.710 177.084 176.117 0.428 0.000 1.046 25 I CA -0.216 61.317 61.300 0.387 0.000 1.324 25 I CB 0.367 38.610 38.000 0.404 0.000 1.409 25 I HN 0.268 nan 8.210 nan 0.000 0.494 26 H N 5.187 124.347 119.070 0.151 0.000 2.463 26 H HA 0.481 5.036 4.556 -0.000 0.000 0.332 26 H C -0.768 174.534 175.328 -0.044 0.000 1.127 26 H CA -0.914 55.186 56.048 0.086 0.000 1.238 26 H CB 2.499 32.307 29.762 0.078 0.000 1.478 26 H HN 0.249 nan 8.280 nan 0.000 0.499 27 V N 3.790 123.687 119.914 -0.029 0.000 2.448 27 V HA 0.015 4.135 4.120 -0.000 0.000 0.295 27 V C 0.127 176.176 176.094 -0.074 0.000 1.025 27 V CA -0.938 61.202 62.300 -0.267 0.000 0.859 27 V CB 1.276 32.808 31.823 -0.485 0.000 0.988 27 V HN 0.946 nan 8.190 nan 0.000 0.431 28 N N 3.932 122.623 118.700 -0.015 0.000 2.721 28 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 28 N C 1.121 176.685 175.510 0.090 0.000 1.072 28 N CA 1.505 54.594 53.050 0.065 0.000 0.710 28 N CB -1.128 37.366 38.487 0.012 0.000 0.993 28 N HN 1.556 nan 8.380 nan 0.000 0.547 29 G N -2.708 106.191 108.800 0.165 0.000 2.159 29 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.256 29 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.256 29 G C 0.084 175.098 174.900 0.191 0.000 0.977 29 G CA 0.989 46.211 45.100 0.202 0.000 0.652 29 G HN 1.428 nan 8.290 nan 0.000 0.531 30 V N -2.458 117.479 119.914 0.039 0.000 2.914 30 V HA 0.876 4.996 4.120 -0.000 0.000 0.314 30 V C 0.442 176.209 176.094 -0.546 0.000 1.084 30 V CA -1.395 60.791 62.300 -0.190 0.000 0.963 30 V CB 1.983 33.749 31.823 -0.096 0.000 1.025 30 V HN 1.059 nan 8.190 nan 0.000 0.432 31 L N 3.454 124.178 121.223 -0.831 0.000 2.584 31 L HA 0.254 4.594 4.340 -0.000 0.000 0.272 31 L C 1.121 177.882 176.870 -0.180 0.000 1.195 31 L CA 0.935 55.388 54.840 -0.646 0.000 0.920 31 L CB -0.274 41.591 42.059 -0.324 0.000 1.173 31 L HN 0.999 nan 8.230 nan 0.000 0.489 32 H N 5.146 124.146 119.070 -0.117 0.000 2.393 32 H HA 0.228 4.783 4.556 -0.000 0.000 0.307 32 H C -0.121 175.211 175.328 0.006 0.000 1.038 32 H CA 0.893 56.913 56.048 -0.047 0.000 1.351 32 H CB 0.852 30.597 29.762 -0.029 0.000 1.464 32 H HN 0.731 nan 8.280 nan 0.000 0.575 33 C N 0.351 119.777 119.300 0.211 0.000 3.239 33 C HA 0.643 5.103 4.460 -0.000 0.000 0.329 33 C C -0.558 174.554 174.990 0.204 0.000 1.252 33 C CA -1.227 57.881 59.018 0.151 0.000 1.323 33 C CB 2.141 30.002 27.740 0.200 0.000 1.663 33 C HN 0.537 nan 8.230 nan 0.000 0.487 34 R N 1.472 122.069 120.500 0.161 0.000 2.387 34 R HA 0.837 5.177 4.340 -0.000 0.000 0.314 34 R C -0.682 175.748 176.300 0.218 0.000 0.958 34 R CA -0.271 55.949 56.100 0.201 0.000 0.846 34 R CB 1.577 31.973 30.300 0.160 0.000 1.147 34 R HN 1.370 nan 8.270 nan 0.000 0.447 35 V N 1.321 121.410 119.914 0.291 0.000 3.114 35 V HA 0.644 4.763 4.120 -0.000 0.000 0.308 35 V C -0.643 175.678 176.094 0.378 0.000 1.168 35 V CA -1.322 61.151 62.300 0.288 0.000 1.015 35 V CB 1.806 33.819 31.823 0.316 0.000 1.050 35 V HN 0.925 nan 8.190 nan 0.000 0.433 36 R N 1.257 121.928 120.500 0.286 0.000 2.607 36 R HA 0.448 4.788 4.340 -0.000 0.000 0.261 36 R C 0.773 177.275 176.300 0.336 0.000 1.051 36 R CA -0.376 55.934 56.100 0.351 0.000 1.110 36 R CB 0.698 31.060 30.300 0.103 0.000 1.158 36 R HN 0.887 nan 8.270 nan 0.000 0.543 37 Y N 1.393 121.854 120.300 0.268 0.000 2.151 37 Y HA -0.289 4.261 4.550 -0.001 0.000 0.284 37 Y C 2.381 178.369 175.900 0.147 0.000 1.166 37 Y CA 2.648 60.833 58.100 0.141 0.000 1.163 37 Y CB -0.124 38.408 38.460 0.119 0.000 0.974 37 Y HN 0.794 nan 8.280 nan 0.000 0.511 38 S N -0.518 115.271 115.700 0.148 0.000 2.423 38 S HA -0.232 4.237 4.470 -0.000 0.000 0.231 38 S C 1.777 176.359 174.600 -0.031 0.000 1.014 38 S CA 1.300 59.515 58.200 0.025 0.000 0.965 38 S CB -0.557 62.696 63.200 0.087 0.000 0.785 38 S HN 0.687 nan 8.310 nan 0.000 0.495 39 Q N 0.907 120.738 119.800 0.052 0.000 2.046 39 Q HA 0.108 4.448 4.340 -0.000 0.000 0.200 39 Q C 2.269 178.349 176.000 0.133 0.000 0.975 39 Q CA 1.460 57.358 55.803 0.159 0.000 0.836 39 Q CB -0.436 28.450 28.738 0.247 0.000 0.896 39 Q HN 0.539 nan 8.270 nan 0.000 0.428 40 L N 0.227 121.472 121.223 0.037 0.000 2.093 40 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 40 L C 2.339 178.930 176.870 -0.464 0.000 1.085 40 L CA 0.373 55.138 54.840 -0.125 0.000 0.755 40 L CB -0.403 41.696 42.059 0.068 0.000 0.904 40 L HN 0.269 nan 8.230 nan 0.000 0.435 41 L N 0.410 121.306 121.223 -0.545 0.000 2.042 41 L HA -0.094 4.245 4.340 -0.000 0.000 0.210 41 L C 2.359 178.934 176.870 -0.491 0.000 1.076 41 L CA 2.205 56.565 54.840 -0.800 0.000 0.749 41 L CB -1.189 40.560 42.059 -0.515 0.000 0.893 41 L HN 0.132 nan 8.230 nan 0.000 0.432 42 G N -0.418 108.227 108.800 -0.259 0.000 2.440 42 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.218 42 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.218 42 G C 1.591 176.395 174.900 -0.161 0.000 1.154 42 G CA 0.978 45.995 45.100 -0.138 0.000 0.767 42 G HN 0.441 nan 8.290 nan 0.000 0.552 43 L N 0.329 121.401 121.223 -0.252 0.000 2.012 43 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 43 L C 2.534 179.258 176.870 -0.244 0.000 1.073 43 L CA 2.807 57.444 54.840 -0.337 0.000 0.748 43 L CB -1.048 40.546 42.059 -0.775 0.000 0.891 43 L HN 0.440 nan 8.230 nan 0.000 0.431 44 H N -0.488 118.298 119.070 -0.474 0.000 2.319 44 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 44 H C 2.108 177.268 175.328 -0.280 0.000 1.092 44 H CA 2.304 58.092 56.048 -0.435 0.000 1.302 44 H CB 0.005 29.137 29.762 -1.049 0.000 1.373 44 H HN 0.552 nan 8.280 nan 0.000 0.497 45 E N -0.045 119.986 120.200 -0.283 0.000 2.110 45 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 45 E C 2.357 178.853 176.600 -0.173 0.000 0.988 45 E CA 1.144 57.418 56.400 -0.210 0.000 0.804 45 E CB -0.008 29.615 29.700 -0.129 0.000 0.745 45 E HN 0.658 nan 8.360 nan 0.000 0.458 46 Q N 0.074 119.792 119.800 -0.137 0.000 2.061 46 Q HA -0.193 4.146 4.340 -0.000 0.000 0.204 46 Q C 2.117 178.068 176.000 -0.082 0.000 0.984 46 Q CA 1.040 56.793 55.803 -0.084 0.000 0.846 46 Q CB -0.044 28.675 28.738 -0.030 0.000 0.902 46 Q HN 0.188 nan 8.270 nan 0.000 0.421 47 L N 0.310 121.481 121.223 -0.088 0.000 2.056 47 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 47 L C 2.358 179.208 176.870 -0.033 0.000 1.078 47 L CA 1.567 56.415 54.840 0.013 0.000 0.749 47 L CB -0.737 41.304 42.059 -0.030 0.000 0.901 47 L HN 0.101 nan 8.230 nan 0.000 0.433 48 R N 0.488 120.863 120.500 -0.210 0.000 2.096 48 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 48 R C 2.238 178.470 176.300 -0.113 0.000 1.127 48 R CA 1.680 57.668 56.100 -0.186 0.000 0.968 48 R CB -0.388 29.742 30.300 -0.282 0.000 0.861 48 R HN 0.352 nan 8.270 nan 0.000 0.440 49 K N -0.105 120.221 120.400 -0.123 0.000 2.026 49 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 49 K C 1.920 178.429 176.600 -0.151 0.000 1.048 49 K CA 1.858 58.078 56.287 -0.112 0.000 0.929 49 K CB -0.165 32.275 32.500 -0.100 0.000 0.713 49 K HN 0.198 nan 8.250 nan 0.000 0.439 50 E N -0.550 119.518 120.200 -0.220 0.000 2.072 50 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 50 E C 1.070 177.320 176.600 -0.584 0.000 0.982 50 E CA 1.511 57.640 56.400 -0.451 0.000 0.803 50 E CB -0.024 29.290 29.700 -0.643 0.000 0.755 50 E HN 0.464 nan 8.360 nan 0.000 0.453 51 Y N -0.816 119.441 120.300 -0.071 0.000 2.444 51 Y HA 0.413 4.963 4.550 0.000 0.000 0.249 51 Y C 1.124 176.987 175.900 -0.062 0.000 1.134 51 Y CA 0.306 58.367 58.100 -0.065 0.000 1.261 51 Y CB 0.942 39.357 38.460 -0.076 0.000 1.143 51 Y HN 0.216 nan 8.280 nan 0.000 0.523 52 G N 0.984 109.796 108.800 0.021 0.000 2.642 52 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.231 52 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.231 52 G C -0.210 174.694 174.900 0.006 0.000 1.338 52 G CA -0.691 44.408 45.100 -0.002 0.000 0.883 52 G HN 0.593 nan 8.290 nan 0.000 0.570 53 A N -0.495 122.327 122.820 0.004 0.000 2.354 53 A HA 0.662 4.982 4.320 -0.000 0.000 0.269 53 A C 1.082 178.674 177.584 0.014 0.000 1.109 53 A CA 1.316 53.358 52.037 0.009 0.000 0.800 53 A CB 0.345 19.350 19.000 0.007 0.000 1.045 53 A HN 2.490 nan 8.150 nan 0.000 0.489 54 N N 0.222 118.934 118.700 0.020 0.000 2.815 54 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 54 N C 0.205 175.720 175.510 0.008 0.000 1.114 54 N CA 1.303 54.364 53.050 0.017 0.000 0.717 54 N CB -1.215 37.279 38.487 0.012 0.000 1.074 54 N HN 0.447 nan 8.380 nan 0.000 0.555 55 V N -1.400 118.518 119.914 0.006 0.000 3.250 55 V HA 0.257 4.376 4.120 -0.000 0.000 0.240 55 V C 0.969 177.042 176.094 -0.035 0.000 1.275 55 V CA 0.034 62.322 62.300 -0.020 0.000 1.206 55 V CB 0.144 31.956 31.823 -0.018 0.000 0.976 55 V HN 0.137 nan 8.190 nan 0.000 0.467 56 L N 1.813 123.038 121.223 0.003 0.000 2.417 56 L HA 0.384 4.724 4.340 -0.000 0.000 0.268 56 L C -2.002 174.932 176.870 0.106 0.000 1.158 56 L CA -1.140 53.726 54.840 0.044 0.000 0.819 56 L CB -0.285 41.845 42.059 0.119 0.000 1.112 56 L HN 0.163 nan 8.230 nan 0.000 0.458 57 P HA 0.163 nan 4.420 nan 0.000 0.272 57 P C -0.767 176.710 177.300 0.295 0.000 1.240 57 P CA -0.518 62.661 63.100 0.132 0.000 0.791 57 P CB 0.458 32.171 31.700 0.022 0.000 0.978 58 A N 1.712 124.644 122.820 0.186 0.000 2.492 58 A HA 0.225 4.545 4.320 -0.000 0.000 0.254 58 A C -0.399 177.237 177.584 0.085 0.000 1.091 58 A CA 0.055 52.166 52.037 0.124 0.000 0.768 58 A CB -0.976 18.054 19.000 0.050 0.000 1.028 58 A HN 0.469 nan 8.150 nan 0.000 0.498 59 F N 4.362 124.118 119.950 -0.324 0.000 2.394 59 F HA 0.550 5.077 4.527 -0.000 0.000 0.340 59 F C -1.932 173.652 175.800 -0.360 0.000 1.105 59 F CA -2.265 55.326 58.000 -0.682 0.000 1.124 59 F CB 1.019 39.189 39.000 -1.382 0.000 1.145 59 F HN 0.392 nan 8.300 nan 0.000 0.505 60 P HA 0.112 nan 4.420 nan 0.000 0.266 60 P C -2.580 174.595 177.300 -0.208 0.000 1.195 60 P CA -0.671 62.133 63.100 -0.493 0.000 0.768 60 P CB -0.174 31.193 31.700 -0.555 0.000 0.838 61 P HA 0.131 nan 4.420 nan 0.000 0.274 61 P C -0.545 176.746 177.300 -0.014 0.000 1.231 61 P CA -0.209 62.886 63.100 -0.007 0.000 0.790 61 P CB 0.811 32.491 31.700 -0.033 0.000 0.951 62 K N 1.814 122.257 120.400 0.072 0.000 2.355 62 K HA 0.211 4.531 4.320 -0.000 0.000 0.270 62 K C 0.458 177.015 176.600 -0.073 0.000 1.003 62 K CA -0.128 56.169 56.287 0.018 0.000 0.957 62 K CB 0.341 32.902 32.500 0.102 0.000 0.939 62 K HN 0.287 nan 8.250 nan 0.000 0.482 63 K N 2.629 122.950 120.400 -0.131 0.000 2.259 63 K HA 0.264 4.583 4.320 -0.000 0.000 0.252 63 K C 0.512 177.040 176.600 -0.120 0.000 0.936 63 K CA -0.474 55.763 56.287 -0.083 0.000 0.810 63 K CB 1.568 34.024 32.500 -0.073 0.000 1.143 63 K HN 0.471 nan 8.250 nan 0.000 0.427 64 L N 1.092 122.192 121.223 -0.206 0.000 2.567 64 L HA 0.235 4.575 4.340 -0.000 0.000 0.225 64 L C -0.245 176.150 176.870 -0.791 0.000 1.119 64 L CA 0.392 54.919 54.840 -0.522 0.000 0.871 64 L CB 0.023 41.654 42.059 -0.714 0.000 1.036 64 L HN 0.370 nan 8.230 nan 0.000 0.459 65 F N -1.010 118.929 119.950 -0.018 0.000 2.577 65 F HA 0.320 4.847 4.527 0.000 0.000 0.318 65 F C 0.770 176.560 175.800 -0.017 0.000 1.065 65 F CA -1.333 56.660 58.000 -0.013 0.000 0.929 65 F CB 1.359 40.351 39.000 -0.013 0.000 1.237 65 F HN -0.223 nan 8.300 nan 0.000 0.468 66 S N 1.808 117.613 115.700 0.175 0.000 2.552 66 S HA 0.304 4.774 4.470 -0.000 0.000 0.289 66 S C -0.538 174.112 174.600 0.082 0.000 1.304 66 S CA -0.663 57.594 58.200 0.096 0.000 1.063 66 S CB 0.153 63.401 63.200 0.080 0.000 0.848 66 S HN 0.441 nan 8.310 nan 0.000 0.499 67 L N 3.643 124.895 121.223 0.048 0.000 2.349 67 L HA 0.325 4.665 4.340 -0.000 0.000 0.275 67 L C 1.373 178.258 176.870 0.024 0.000 1.115 67 L CA 0.218 55.077 54.840 0.031 0.000 0.820 67 L CB 0.783 42.853 42.059 0.018 0.000 1.135 67 L HN 1.006 nan 8.230 nan 0.000 0.445 68 T N 0.577 115.140 114.554 0.015 0.000 2.802 68 T HA 0.167 4.517 4.350 -0.000 0.000 0.305 68 T C -1.741 172.962 174.700 0.005 0.000 1.053 68 T CA -1.237 60.867 62.100 0.006 0.000 1.058 68 T CB 0.506 69.373 68.868 -0.002 0.000 0.988 68 T HN 0.452 nan 8.240 nan 0.000 0.539 69 P HA -0.070 nan 4.420 nan 0.000 0.217 69 P C 1.556 178.859 177.300 0.004 0.000 1.148 69 P CA 1.536 64.636 63.100 -0.001 0.000 0.828 69 P CB -0.302 31.395 31.700 -0.005 0.000 0.783 70 A N -0.297 122.525 122.820 0.002 0.000 1.929 70 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 70 A C 2.129 179.717 177.584 0.006 0.000 1.176 70 A CA 1.425 53.464 52.037 0.003 0.000 0.628 70 A CB -0.992 18.007 19.000 -0.002 0.000 0.816 70 A HN 0.173 nan 8.150 nan 0.000 0.444 71 E N -0.377 119.826 120.200 0.005 0.000 2.106 71 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 71 E C 1.945 178.559 176.600 0.022 0.000 0.984 71 E CA 1.090 57.492 56.400 0.003 0.000 0.806 71 E CB -0.200 29.498 29.700 -0.003 0.000 0.750 71 E HN 0.375 nan 8.360 nan 0.000 0.458 72 V N 1.459 121.396 119.914 0.038 0.000 2.343 72 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 72 V C 2.394 178.553 176.094 0.109 0.000 1.051 72 V CA 2.112 64.461 62.300 0.083 0.000 1.036 72 V CB -0.399 31.443 31.823 0.032 0.000 0.654 72 V HN 0.238 nan 8.190 nan 0.000 0.451 73 E N 0.513 120.749 120.200 0.059 0.000 2.077 73 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 73 E C 2.133 178.765 176.600 0.055 0.000 0.989 73 E CA 1.883 58.319 56.400 0.058 0.000 0.800 73 E CB -0.399 29.319 29.700 0.030 0.000 0.746 73 E HN 0.603 nan 8.360 nan 0.000 0.452 74 Q N 0.696 120.514 119.800 0.030 0.000 2.084 74 Q HA -0.141 4.198 4.340 -0.000 0.000 0.202 74 Q C 2.289 178.287 176.000 -0.004 0.000 0.978 74 Q CA 2.243 58.050 55.803 0.007 0.000 0.844 74 Q CB -0.330 28.402 28.738 -0.010 0.000 0.898 74 Q HN 0.314 nan 8.270 nan 0.000 0.426 75 R N -0.238 120.267 120.500 0.008 0.000 2.096 75 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 75 R C 2.437 178.723 176.300 -0.023 0.000 1.127 75 R CA 1.464 57.542 56.100 -0.037 0.000 0.968 75 R CB -0.253 30.041 30.300 -0.010 0.000 0.861 75 R HN 0.274 nan 8.270 nan 0.000 0.440 76 R N 0.789 121.379 120.500 0.151 0.000 2.073 76 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 76 R C 1.788 178.128 176.300 0.068 0.000 1.134 76 R CA 2.103 58.325 56.100 0.205 0.000 0.952 76 R CB -0.187 30.287 30.300 0.291 0.000 0.850 76 R HN 0.387 nan 8.270 nan 0.000 0.433 77 E N 0.235 120.462 120.200 0.046 0.000 2.058 77 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 77 E C 2.239 178.833 176.600 -0.010 0.000 0.997 77 E CA 1.713 58.125 56.400 0.020 0.000 0.801 77 E CB -0.072 29.636 29.700 0.014 0.000 0.746 77 E HN 0.539 nan 8.360 nan 0.000 0.450 78 Q N 0.310 120.081 119.800 -0.049 0.000 2.123 78 Q HA -0.072 4.268 4.340 -0.000 0.000 0.199 78 Q C 2.358 178.293 176.000 -0.109 0.000 0.966 78 Q CA 0.792 56.542 55.803 -0.087 0.000 0.845 78 Q CB -0.001 28.652 28.738 -0.141 0.000 0.907 78 Q HN 0.291 nan 8.270 nan 0.000 0.439 79 L N 0.596 121.724 121.223 -0.159 0.000 2.093 79 L HA -0.191 4.148 4.340 -0.000 0.000 0.208 79 L C 2.473 179.341 176.870 -0.004 0.000 1.085 79 L CA 1.142 55.890 54.840 -0.152 0.000 0.755 79 L CB -0.358 41.529 42.059 -0.286 0.000 0.904 79 L HN 0.338 nan 8.230 nan 0.000 0.435 80 E N 0.692 120.896 120.200 0.007 0.000 2.051 80 E HA -0.286 4.064 4.350 -0.000 0.000 0.192 80 E C 2.237 178.848 176.600 0.019 0.000 0.991 80 E CA 1.316 57.740 56.400 0.040 0.000 0.799 80 E CB 0.095 29.825 29.700 0.050 0.000 0.748 80 E HN 0.286 nan 8.360 nan 0.000 0.449 81 K N -0.447 119.961 120.400 0.014 0.000 2.148 81 K HA -0.196 4.124 4.320 -0.000 0.000 0.204 81 K C 2.143 178.738 176.600 -0.007 0.000 1.050 81 K CA 1.146 57.435 56.287 0.003 0.000 0.942 81 K CB -0.253 32.250 32.500 0.005 0.000 0.724 81 K HN 0.184 nan 8.250 nan 0.000 0.446 82 Y N 1.096 121.334 120.300 -0.103 0.000 2.114 82 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 82 Y C 2.069 177.881 175.900 -0.145 0.000 1.143 82 Y CA 1.779 59.818 58.100 -0.102 0.000 1.135 82 Y CB -0.070 38.337 38.460 -0.088 0.000 0.980 82 Y HN 0.009 nan 8.280 nan 0.000 0.499 83 M N 0.345 119.851 119.600 -0.157 0.000 2.159 83 M HA -0.245 4.234 4.480 -0.000 0.000 0.263 83 M C 2.053 178.051 176.300 -0.503 0.000 1.063 83 M CA 1.685 56.737 55.300 -0.413 0.000 1.110 83 M CB -1.288 31.078 32.600 -0.390 0.000 1.374 83 M HN 0.461 nan 8.290 nan 0.000 0.411 84 Q N -0.278 119.373 119.800 -0.247 0.000 2.084 84 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 84 Q C 2.232 178.130 176.000 -0.169 0.000 0.978 84 Q CA 1.712 57.446 55.803 -0.114 0.000 0.844 84 Q CB -0.274 28.449 28.738 -0.024 0.000 0.898 84 Q HN 0.582 nan 8.270 nan 0.000 0.426 85 A N 0.256 122.937 122.820 -0.232 0.000 1.930 85 A HA -0.106 4.213 4.320 -0.000 0.000 0.217 85 A C 2.318 179.680 177.584 -0.370 0.000 1.175 85 A CA 1.078 52.970 52.037 -0.242 0.000 0.627 85 A CB -0.557 18.321 19.000 -0.202 0.000 0.815 85 A HN 0.196 nan 8.150 nan 0.000 0.443 86 V N 0.282 119.831 119.914 -0.608 0.000 2.295 86 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 86 V C 2.687 178.352 176.094 -0.714 0.000 1.049 86 V CA 2.363 64.186 62.300 -0.795 0.000 1.024 86 V CB -0.803 30.294 31.823 -1.209 0.000 0.648 86 V HN 0.673 nan 8.190 nan 0.000 0.447 87 R N 0.717 120.866 120.500 -0.584 0.000 2.091 87 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 87 R C 2.194 178.436 176.300 -0.096 0.000 1.136 87 R CA 1.958 57.954 56.100 -0.173 0.000 0.959 87 R CB -0.738 29.671 30.300 0.183 0.000 0.856 87 R HN 0.610 nan 8.270 nan 0.000 0.437 88 Q N 0.380 120.113 119.800 -0.111 0.000 2.170 88 Q HA -0.089 4.251 4.340 -0.000 0.000 0.203 88 Q C 0.046 175.985 176.000 -0.102 0.000 0.976 88 Q CA 1.013 56.774 55.803 -0.070 0.000 0.858 88 Q CB -0.221 28.483 28.738 -0.057 0.000 0.907 88 Q HN 0.413 nan 8.270 nan 0.000 0.433 89 D N 0.174 120.471 120.400 -0.173 0.000 2.434 89 D HA -0.031 4.609 4.640 -0.000 0.000 0.252 89 D C -1.873 174.333 176.300 -0.157 0.000 1.185 89 D CA -1.502 52.392 54.000 -0.176 0.000 0.886 89 D CB 1.256 41.909 40.800 -0.245 0.000 1.148 89 D HN -0.067 nan 8.370 nan 0.000 0.483 90 P HA -0.178 nan 4.420 nan 0.000 0.213 90 P C 1.609 178.844 177.300 -0.109 0.000 1.170 90 P CA 0.600 63.650 63.100 -0.083 0.000 0.902 90 P CB 0.152 31.814 31.700 -0.064 0.000 0.789 91 L N -1.027 120.102 121.223 -0.156 0.000 1.976 91 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 91 L C 2.327 178.996 176.870 -0.336 0.000 1.071 91 L CA 1.886 56.592 54.840 -0.223 0.000 0.746 91 L CB -1.411 40.484 42.059 -0.274 0.000 0.890 91 L HN -0.155 nan 8.230 nan 0.000 0.432 92 L N -0.582 120.384 121.223 -0.427 0.000 2.017 92 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 92 L C 2.548 179.204 176.870 -0.356 0.000 1.073 92 L CA 1.297 55.839 54.840 -0.496 0.000 0.745 92 L CB -1.506 40.239 42.059 -0.524 0.000 0.894 92 L HN 0.492 nan 8.230 nan 0.000 0.432 93 G N -1.177 107.444 108.800 -0.297 0.000 2.470 93 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.220 93 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.220 93 G C 1.499 176.475 174.900 0.127 0.000 1.121 93 G CA 0.915 45.945 45.100 -0.116 0.000 0.766 93 G HN 0.382 nan 8.290 nan 0.000 0.553 94 S N -0.031 115.690 115.700 0.035 0.000 2.540 94 S HA 0.206 4.676 4.470 -0.000 0.000 0.218 94 S C 1.138 175.794 174.600 0.093 0.000 0.977 94 S CA 0.049 58.294 58.200 0.075 0.000 0.918 94 S CB 0.363 63.582 63.200 0.031 0.000 0.806 94 S HN 0.521 nan 8.310 nan 0.000 0.496 95 S N 1.334 117.094 115.700 0.099 0.000 2.585 95 S HA 0.230 4.700 4.470 -0.000 0.000 0.273 95 S C 0.921 175.635 174.600 0.190 0.000 1.339 95 S CA -0.586 57.705 58.200 0.153 0.000 1.028 95 S CB 1.139 64.437 63.200 0.162 0.000 0.906 95 S HN 0.436 nan 8.310 nan 0.000 0.528 96 E N 1.972 122.275 120.200 0.171 0.000 2.118 96 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 96 E C 1.473 178.168 176.600 0.160 0.000 0.992 96 E CA 1.761 58.243 56.400 0.137 0.000 0.804 96 E CB -0.555 29.205 29.700 0.100 0.000 0.741 96 E HN 0.861 nan 8.360 nan 0.000 0.458 97 T N 0.736 115.408 114.554 0.197 0.000 2.622 97 T HA -0.197 4.153 4.350 -0.000 0.000 0.266 97 T C 1.419 176.274 174.700 0.258 0.000 1.047 97 T CA 1.486 63.707 62.100 0.202 0.000 1.159 97 T CB -0.611 68.383 68.868 0.210 0.000 0.863 97 T HN 0.238 nan 8.240 nan 0.000 0.422 98 F N 2.914 122.918 119.950 0.089 0.000 2.069 98 F HA -0.120 4.406 4.527 -0.001 0.000 0.298 98 F C 2.192 178.086 175.800 0.157 0.000 1.113 98 F CA 1.174 59.213 58.000 0.064 0.000 1.214 98 F CB -0.666 38.327 39.000 -0.011 0.000 0.978 98 F HN 0.097 nan 8.300 nan 0.000 0.474 99 N N -0.233 118.536 118.700 0.115 0.000 2.244 99 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 99 N C 1.957 177.497 175.510 0.051 0.000 1.016 99 N CA 1.449 54.507 53.050 0.015 0.000 0.866 99 N CB -0.319 38.214 38.487 0.078 0.000 0.980 99 N HN 0.264 nan 8.380 nan 0.000 0.430 100 S N 0.915 116.674 115.700 0.098 0.000 2.383 100 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 100 S C 1.665 176.321 174.600 0.095 0.000 1.026 100 S CA 0.425 58.675 58.200 0.084 0.000 0.981 100 S CB -0.379 62.873 63.200 0.087 0.000 0.818 100 S HN 0.351 nan 8.310 nan 0.000 0.472 101 F N 2.535 122.484 119.950 -0.001 0.000 2.095 101 F HA -0.141 4.386 4.527 -0.001 0.000 0.298 101 F C 1.825 177.622 175.800 -0.004 0.000 1.104 101 F CA 1.393 59.394 58.000 0.001 0.000 1.232 101 F CB -0.341 38.669 39.000 0.017 0.000 0.987 101 F HN 0.084 nan 8.300 nan 0.000 0.475 102 L N -0.022 121.318 121.223 0.195 0.000 2.046 102 L HA -0.212 4.127 4.340 -0.000 0.000 0.208 102 L C 2.696 179.649 176.870 0.139 0.000 1.077 102 L CA 1.459 56.406 54.840 0.180 0.000 0.747 102 L CB -0.717 41.368 42.059 0.044 0.000 0.896 102 L HN 0.070 nan 8.230 nan 0.000 0.432 103 R N -0.315 120.219 120.500 0.057 0.000 2.081 103 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 103 R C 2.448 178.710 176.300 -0.064 0.000 1.131 103 R CA 1.421 57.524 56.100 0.006 0.000 0.960 103 R CB -0.313 29.991 30.300 0.006 0.000 0.856 103 R HN 0.147 nan 8.270 nan 0.000 0.436 104 R N 1.009 121.451 120.500 -0.097 0.000 2.092 104 R HA -0.007 4.332 4.340 -0.000 0.000 0.231 104 R C 1.977 178.165 176.300 -0.186 0.000 1.119 104 R CA 1.668 57.685 56.100 -0.138 0.000 0.970 104 R CB -0.594 29.615 30.300 -0.152 0.000 0.864 104 R HN 0.212 nan 8.270 nan 0.000 0.440 105 A N 0.352 123.013 122.820 -0.265 0.000 1.902 105 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 105 A C 2.162 179.668 177.584 -0.129 0.000 1.181 105 A CA 1.687 53.582 52.037 -0.237 0.000 0.623 105 A CB -0.703 18.137 19.000 -0.266 0.000 0.818 105 A HN 0.587 nan 8.150 nan 0.000 0.443 106 Q N -0.674 119.029 119.800 -0.162 0.000 2.050 106 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 106 Q C 2.250 178.149 176.000 -0.168 0.000 0.980 106 Q CA 1.897 57.539 55.803 -0.269 0.000 0.840 106 Q CB -0.203 28.229 28.738 -0.511 0.000 0.898 106 Q HN 0.789 nan 8.270 nan 0.000 0.424 107 Q N -0.231 119.489 119.800 -0.134 0.000 2.152 107 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 107 Q C 1.799 177.753 176.000 -0.076 0.000 0.985 107 Q CA 1.345 57.092 55.803 -0.094 0.000 0.863 107 Q CB 0.071 28.762 28.738 -0.077 0.000 0.904 107 Q HN 0.367 nan 8.270 nan 0.000 0.422 108 E N 0.047 120.199 120.200 -0.080 0.000 2.358 108 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 108 E C 0.548 177.129 176.600 -0.032 0.000 1.010 108 E CA 0.484 56.851 56.400 -0.055 0.000 0.856 108 E CB 0.180 29.842 29.700 -0.064 0.000 0.795 108 E HN 0.261 nan 8.360 nan 0.000 0.504 109 T N 0.000 114.529 114.554 -0.042 0.000 3.816 109 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 109 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 109 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 109 T HN 0.000 nan 8.240 nan 0.000 0.658