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 2bk8_1_A DATA FIRST_RESID 0 DATA SEQUENCE GAMVSGQIMH AVGEEGGHVK YVCKIENYDQ STQVTWYFGV RQLENSEKYE DATA SEQUENCE ITYEDGVAIL YVKDITKLDD GTYRCKVVND YGEDSSYAEL FVKGVRE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.838 174.900 -0.103 0.000 0.946 0 G CA 0.000 45.038 45.100 -0.104 0.000 0.502 1 A N -0.452 122.330 122.820 -0.063 0.000 6.495 1 A HA 0.337 4.657 4.320 -0.000 0.000 0.228 1 A C 0.653 178.241 177.584 0.007 0.000 2.309 1 A CA 1.052 53.075 52.037 -0.022 0.000 0.692 1 A CB -1.643 17.349 19.000 -0.012 0.000 0.890 1 A HN 2.408 nan 8.150 nan 0.000 0.359 2 M N -0.232 119.393 119.600 0.042 0.000 2.198 2 M HA 0.605 5.085 4.480 -0.000 0.000 0.315 2 M C -0.416 175.898 176.300 0.024 0.000 1.134 2 M CA 0.201 55.526 55.300 0.042 0.000 1.171 2 M CB 0.515 33.153 32.600 0.063 0.000 1.413 2 M HN 1.069 nan 8.290 nan 0.000 0.467 3 V N 2.735 122.667 119.914 0.030 0.000 2.588 3 V HA 0.368 4.488 4.120 -0.000 0.000 0.304 3 V C -0.151 175.955 176.094 0.021 0.000 1.042 3 V CA -0.725 61.586 62.300 0.019 0.000 0.877 3 V CB 1.860 33.695 31.823 0.020 0.000 0.996 3 V HN 1.030 nan 8.190 nan 0.000 0.425 4 S N 3.434 119.129 115.700 -0.008 0.000 2.489 4 S HA 0.644 5.113 4.470 -0.000 0.000 0.277 4 S C 0.461 175.055 174.600 -0.009 0.000 1.230 4 S CA -0.157 58.027 58.200 -0.026 0.000 1.053 4 S CB 1.326 64.469 63.200 -0.096 0.000 0.955 4 S HN 1.109 nan 8.310 nan 0.000 0.488 5 G N 2.221 111.028 108.800 0.012 0.000 2.651 5 G HA2 0.329 4.289 3.960 -0.000 0.000 0.260 5 G HA3 0.329 4.289 3.960 -0.000 0.000 0.260 5 G C -0.350 174.564 174.900 0.023 0.000 1.216 5 G CA -0.856 44.260 45.100 0.027 0.000 0.913 5 G HN 0.831 nan 8.290 nan 0.000 0.535 6 Q N -1.003 118.816 119.800 0.032 0.000 2.352 6 Q HA 0.358 4.698 4.340 -0.000 0.000 0.260 6 Q C -0.282 175.746 176.000 0.047 0.000 0.976 6 Q CA 0.463 56.286 55.803 0.032 0.000 0.881 6 Q CB 1.391 30.144 28.738 0.025 0.000 1.235 6 Q HN 0.364 nan 8.270 nan 0.000 0.419 7 I N 2.327 122.930 120.570 0.055 0.000 2.433 7 I HA 0.288 4.457 4.170 -0.000 0.000 0.292 7 I C -0.401 175.749 176.117 0.056 0.000 1.001 7 I CA -0.947 60.419 61.300 0.109 0.000 1.119 7 I CB 1.383 39.486 38.000 0.172 0.000 1.289 7 I HN 0.415 nan 8.210 nan 0.000 0.438 8 M N 4.404 124.049 119.600 0.075 0.000 2.250 8 M HA 0.331 4.811 4.480 -0.000 0.000 0.344 8 M C 0.166 176.525 176.300 0.099 0.000 1.150 8 M CA -0.468 54.829 55.300 -0.005 0.000 1.147 8 M CB 0.097 32.706 32.600 0.014 0.000 1.498 8 M HN 0.394 nan 8.290 nan 0.000 0.461 9 H N 0.640 119.831 119.070 0.201 0.000 2.745 9 H HA 0.580 5.135 4.556 -0.001 0.000 0.373 9 H C -0.299 175.109 175.328 0.134 0.000 1.226 9 H CA -0.152 56.019 56.048 0.206 0.000 1.435 9 H CB 0.457 30.384 29.762 0.275 0.000 1.461 9 H HN 0.721 nan 8.280 nan 0.000 0.616 10 A N 1.017 123.956 122.820 0.199 0.000 2.549 10 A HA 0.484 4.803 4.320 -0.000 0.000 0.297 10 A C -0.944 176.700 177.584 0.101 0.000 1.061 10 A CA -0.659 51.399 52.037 0.035 0.000 0.690 10 A CB 1.347 20.185 19.000 -0.269 0.000 1.287 10 A HN 0.375 nan 8.150 nan 0.000 0.402 11 V N 1.310 121.294 119.914 0.117 0.000 2.407 11 V HA 0.636 4.755 4.120 -0.000 0.000 0.278 11 V C 0.859 176.958 176.094 0.009 0.000 1.037 11 V CA 0.199 62.581 62.300 0.136 0.000 0.900 11 V CB 1.458 33.361 31.823 0.134 0.000 0.983 11 V HN 1.182 nan 8.190 nan 0.000 0.459 12 G N 3.541 112.348 108.800 0.012 0.000 2.372 12 G HA2 0.627 4.586 3.960 -0.000 0.000 0.323 12 G HA3 0.627 4.586 3.960 -0.000 0.000 0.323 12 G C -0.691 174.202 174.900 -0.011 0.000 1.152 12 G CA -0.444 44.632 45.100 -0.039 0.000 0.906 12 G HN 0.680 nan 8.290 nan 0.000 0.460 13 E N 1.278 121.457 120.200 -0.035 0.000 2.231 13 E HA 0.151 4.500 4.350 -0.000 0.000 0.277 13 E C -0.298 176.295 176.600 -0.012 0.000 0.999 13 E CA -0.410 55.980 56.400 -0.017 0.000 0.827 13 E CB 1.973 31.657 29.700 -0.027 0.000 1.101 13 E HN 0.526 nan 8.360 nan 0.000 0.393 14 E N 0.436 120.638 120.200 0.002 0.000 2.529 14 E HA -0.000 4.349 4.350 -0.000 0.000 0.259 14 E C 0.832 177.432 176.600 0.000 0.000 0.966 14 E CA 0.951 57.355 56.400 0.005 0.000 0.937 14 E CB 0.287 29.994 29.700 0.012 0.000 0.923 14 E HN 0.850 nan 8.360 nan 0.000 0.468 15 G N 2.446 111.246 108.800 0.001 0.000 2.205 15 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.261 15 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.261 15 G C 0.590 175.497 174.900 0.011 0.000 0.980 15 G CA 0.012 45.114 45.100 0.003 0.000 0.632 15 G HN 0.799 nan 8.290 nan 0.000 0.533 16 G N -0.467 108.333 108.800 0.000 0.000 2.574 16 G HA2 0.678 4.638 3.960 -0.000 0.000 0.248 16 G HA3 0.678 4.638 3.960 -0.000 0.000 0.248 16 G C -0.076 174.850 174.900 0.043 0.000 1.422 16 G CA 0.096 45.197 45.100 0.001 0.000 1.051 16 G HN 1.232 nan 8.290 nan 0.000 0.560 17 H N -2.378 116.667 119.070 -0.042 0.000 2.949 17 H HA 0.703 5.258 4.556 -0.001 0.000 0.356 17 H C -1.057 174.195 175.328 -0.126 0.000 1.212 17 H CA -0.662 55.350 56.048 -0.059 0.000 1.136 17 H CB 1.532 31.298 29.762 0.006 0.000 1.869 17 H HN 0.825 nan 8.280 nan 0.000 0.556 18 V N -0.900 118.934 119.914 -0.134 0.000 3.160 18 V HA 0.704 4.824 4.120 -0.000 0.000 0.310 18 V C -0.849 174.916 176.094 -0.547 0.000 1.181 18 V CA -1.080 61.001 62.300 -0.365 0.000 1.047 18 V CB 2.107 33.660 31.823 -0.450 0.000 1.068 18 V HN 1.174 nan 8.190 nan 0.000 0.441 19 K N 0.888 120.794 120.400 -0.824 0.000 2.385 19 K HA 0.735 5.055 4.320 -0.000 0.000 0.248 19 K C -2.184 173.814 176.600 -1.003 0.000 0.955 19 K CA -0.792 54.859 56.287 -1.060 0.000 0.816 19 K CB 2.316 33.957 32.500 -1.431 0.000 1.250 19 K HN 0.718 nan 8.250 nan 0.000 0.434 20 Y N 0.577 120.626 120.300 -0.419 0.000 2.391 20 Y HA 0.473 5.023 4.550 -0.000 0.000 0.341 20 Y C -0.900 174.982 175.900 -0.030 0.000 0.965 20 Y CA -0.968 57.021 58.100 -0.186 0.000 1.067 20 Y CB 2.584 40.964 38.460 -0.133 0.000 1.199 20 Y HN 0.279 nan 8.280 nan 0.000 0.450 21 V N 2.826 122.874 119.914 0.223 0.000 2.444 21 V HA 0.398 4.517 4.120 -0.000 0.000 0.294 21 V C -0.923 175.327 176.094 0.261 0.000 1.022 21 V CA -0.869 61.565 62.300 0.223 0.000 0.850 21 V CB 1.708 33.597 31.823 0.110 0.000 0.992 21 V HN 0.923 nan 8.190 nan 0.000 0.426 22 C N 6.330 125.805 119.300 0.293 0.000 2.322 22 C HA 0.571 5.031 4.460 -0.000 0.000 0.324 22 C C -0.120 174.949 174.990 0.132 0.000 1.249 22 C CA -0.910 58.211 59.018 0.172 0.000 1.453 22 C CB 0.398 28.179 27.740 0.069 0.000 2.145 22 C HN 0.980 nan 8.230 nan 0.000 0.466 23 K N 5.490 125.948 120.400 0.097 0.000 2.211 23 K HA 0.622 4.941 4.320 -0.000 0.000 0.275 23 K C -0.868 175.789 176.600 0.095 0.000 1.024 23 K CA -0.353 55.989 56.287 0.092 0.000 0.887 23 K CB 0.618 33.167 32.500 0.081 0.000 1.084 23 K HN 0.742 nan 8.250 nan 0.000 0.463 24 I N 4.077 124.723 120.570 0.128 0.000 2.353 24 I HA 0.128 4.298 4.170 -0.000 0.000 0.293 24 I C 0.109 176.389 176.117 0.271 0.000 0.992 24 I CA -0.552 60.848 61.300 0.167 0.000 1.268 24 I CB 1.434 39.537 38.000 0.171 0.000 1.387 24 I HN 0.450 nan 8.210 nan 0.000 0.478 25 E N 6.101 126.409 120.200 0.180 0.000 2.266 25 E HA 0.233 4.583 4.350 -0.000 0.000 0.277 25 E C -0.086 176.579 176.600 0.109 0.000 1.018 25 E CA -0.288 56.199 56.400 0.145 0.000 0.840 25 E CB 0.711 30.454 29.700 0.072 0.000 1.082 25 E HN 0.516 nan 8.360 nan 0.000 0.395 26 N N 1.383 120.082 118.700 -0.001 0.000 2.735 26 N HA -0.237 4.502 4.740 -0.000 0.000 0.248 26 N C -0.258 175.229 175.510 -0.038 0.000 1.083 26 N CA 0.641 53.632 53.050 -0.099 0.000 0.703 26 N CB -2.102 36.351 38.487 -0.057 0.000 1.005 26 N HN 0.503 nan 8.380 nan 0.000 0.550 27 Y N 0.998 121.344 120.300 0.076 0.000 2.550 27 Y HA 0.349 4.899 4.550 -0.000 0.000 0.343 27 Y C 0.801 176.764 175.900 0.105 0.000 1.245 27 Y CA -0.396 57.768 58.100 0.107 0.000 1.462 27 Y CB 0.554 39.121 38.460 0.179 0.000 1.340 27 Y HN 0.233 nan 8.280 nan 0.000 0.604 28 D N 0.468 121.018 120.400 0.249 0.000 2.895 28 D HA 0.128 4.768 4.640 -0.000 0.000 0.320 28 D C 0.443 176.866 176.300 0.205 0.000 1.249 28 D CA -0.348 53.756 54.000 0.173 0.000 0.997 28 D CB 0.124 40.989 40.800 0.108 0.000 1.430 28 D HN 0.538 nan 8.370 nan 0.000 0.558 29 Q N -0.275 119.608 119.800 0.137 0.000 2.364 29 Q HA -0.030 4.310 4.340 -0.000 0.000 0.207 29 Q C 1.311 177.364 176.000 0.088 0.000 0.970 29 Q CA 2.201 58.072 55.803 0.114 0.000 0.888 29 Q CB -0.434 28.351 28.738 0.077 0.000 0.951 29 Q HN 0.366 nan 8.270 nan 0.000 0.469 30 S N -1.498 114.244 115.700 0.069 0.000 2.535 30 S HA 0.122 4.592 4.470 -0.000 0.000 0.214 30 S C 0.359 174.974 174.600 0.025 0.000 0.980 30 S CA -0.333 57.882 58.200 0.025 0.000 0.907 30 S CB -0.310 62.871 63.200 -0.032 0.000 0.790 30 S HN 0.248 nan 8.310 nan 0.000 0.510 31 T N 3.141 117.733 114.554 0.065 0.000 2.867 31 T HA 0.187 4.537 4.350 -0.000 0.000 0.297 31 T C -0.411 174.239 174.700 -0.084 0.000 0.989 31 T CA 0.191 62.294 62.100 0.005 0.000 1.159 31 T CB 0.605 69.516 68.868 0.071 0.000 0.928 31 T HN 0.547 nan 8.240 nan 0.000 0.538 32 Q N 2.673 122.386 119.800 -0.145 0.000 2.356 32 Q HA 0.590 4.930 4.340 -0.000 0.000 0.270 32 Q C -1.743 174.107 176.000 -0.249 0.000 1.058 32 Q CA -0.757 54.946 55.803 -0.166 0.000 0.802 32 Q CB 1.556 30.248 28.738 -0.077 0.000 1.303 32 Q HN 0.466 nan 8.270 nan 0.000 0.444 33 V N 2.808 122.551 119.914 -0.286 0.000 2.495 33 V HA 0.576 4.695 4.120 -0.000 0.000 0.298 33 V C -0.605 175.395 176.094 -0.156 0.000 1.031 33 V CA -0.436 61.689 62.300 -0.293 0.000 0.871 33 V CB 2.023 33.622 31.823 -0.373 0.000 0.988 33 V HN 0.885 nan 8.190 nan 0.000 0.432 34 T N 3.351 117.792 114.554 -0.189 0.000 2.881 34 T HA 0.497 4.847 4.350 -0.000 0.000 0.290 34 T C -1.094 173.470 174.700 -0.227 0.000 1.000 34 T CA -0.398 61.613 62.100 -0.149 0.000 0.978 34 T CB 1.109 69.888 68.868 -0.148 0.000 0.997 34 T HN 0.540 nan 8.240 nan 0.000 0.443 35 W N 1.879 123.034 121.300 -0.242 0.000 2.516 35 W HA 0.677 5.338 4.660 0.001 0.000 0.343 35 W C -0.697 175.593 176.519 -0.382 0.000 1.094 35 W CA -0.578 56.661 57.345 -0.176 0.000 1.250 35 W CB 0.775 30.168 29.460 -0.112 0.000 1.308 35 W HN 0.594 nan 8.180 nan 0.000 0.588 36 Y N 1.620 122.019 120.300 0.165 0.000 2.477 36 Y HA 0.429 4.979 4.550 -0.000 0.000 0.347 36 Y C -0.836 175.101 175.900 0.062 0.000 0.981 36 Y CA -1.383 56.756 58.100 0.065 0.000 1.033 36 Y CB 1.634 40.094 38.460 -0.000 0.000 1.245 36 Y HN 0.163 nan 8.280 nan 0.000 0.455 37 F N 2.793 122.692 119.950 -0.086 0.000 2.375 37 F HA 0.644 5.171 4.527 -0.001 0.000 0.361 37 F C 0.718 176.399 175.800 -0.199 0.000 1.117 37 F CA -0.435 57.327 58.000 -0.397 0.000 1.037 37 F CB 0.347 39.095 39.000 -0.420 0.000 1.192 37 F HN 0.756 nan 8.300 nan 0.000 0.452 38 G N 4.550 113.088 108.800 -0.437 0.000 2.685 38 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.329 38 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.329 38 G C 0.909 175.704 174.900 -0.174 0.000 1.271 38 G CA 1.334 46.204 45.100 -0.384 0.000 1.003 38 G HN 1.556 nan 8.290 nan 0.000 0.549 39 V N -1.115 118.698 119.914 -0.169 0.000 3.461 39 V HA 0.390 4.510 4.120 -0.000 0.000 0.267 39 V C 1.250 177.374 176.094 0.049 0.000 1.186 39 V CA 1.707 63.970 62.300 -0.061 0.000 1.154 39 V CB -0.448 31.334 31.823 -0.068 0.000 0.802 39 V HN 0.530 nan 8.190 nan 0.000 0.474 40 R N 1.711 122.241 120.500 0.050 0.000 2.254 40 R HA 0.413 4.753 4.340 -0.000 0.000 0.318 40 R C -0.049 176.340 176.300 0.148 0.000 1.031 40 R CA -0.274 55.887 56.100 0.101 0.000 0.905 40 R CB 1.227 31.574 30.300 0.078 0.000 1.050 40 R HN 0.537 nan 8.270 nan 0.000 0.456 41 Q N 3.799 123.645 119.800 0.077 0.000 2.304 41 Q HA 0.204 4.543 4.340 -0.000 0.000 0.260 41 Q C -0.828 175.070 176.000 -0.170 0.000 0.965 41 Q CA -0.221 55.445 55.803 -0.228 0.000 0.898 41 Q CB 0.732 29.365 28.738 -0.175 0.000 1.196 41 Q HN 0.478 nan 8.270 nan 0.000 0.402 42 L N 3.564 124.629 121.223 -0.262 0.000 2.343 42 L HA 0.519 4.859 4.340 -0.000 0.000 0.275 42 L C -0.036 176.773 176.870 -0.101 0.000 1.056 42 L CA -0.530 54.185 54.840 -0.208 0.000 0.804 42 L CB 1.323 43.133 42.059 -0.415 0.000 1.203 42 L HN 0.779 nan 8.230 nan 0.000 0.440 43 E N 0.797 121.000 120.200 0.005 0.000 2.429 43 E HA 0.326 4.676 4.350 -0.000 0.000 0.276 43 E C -1.284 175.388 176.600 0.120 0.000 0.953 43 E CA -1.028 55.401 56.400 0.049 0.000 0.787 43 E CB 1.250 30.976 29.700 0.042 0.000 1.307 43 E HN 0.389 nan 8.360 nan 0.000 0.458 44 N N 0.902 119.655 118.700 0.089 0.000 2.357 44 N HA 0.051 4.791 4.740 -0.000 0.000 0.257 44 N C -0.639 174.920 175.510 0.082 0.000 1.250 44 N CA 1.200 54.303 53.050 0.089 0.000 0.862 44 N CB 0.664 39.182 38.487 0.052 0.000 1.066 44 N HN 0.651 nan 8.380 nan 0.000 0.468 45 S N 0.388 116.131 115.700 0.071 0.000 2.694 45 S HA 0.189 4.659 4.470 -0.000 0.000 0.273 45 S C 0.487 175.079 174.600 -0.013 0.000 1.180 45 S CA -0.854 57.368 58.200 0.036 0.000 0.864 45 S CB 1.065 64.302 63.200 0.063 0.000 1.198 45 S HN 0.494 nan 8.310 nan 0.000 0.499 46 E N 0.303 120.481 120.200 -0.037 0.000 2.265 46 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 46 E C 1.413 177.942 176.600 -0.119 0.000 0.996 46 E CA 1.194 57.556 56.400 -0.064 0.000 0.832 46 E CB -0.130 29.538 29.700 -0.053 0.000 0.756 46 E HN 0.475 nan 8.360 nan 0.000 0.491 47 K N -0.267 120.014 120.400 -0.197 0.000 2.202 47 K HA 0.024 4.344 4.320 -0.000 0.000 0.201 47 K C -0.411 175.875 176.600 -0.523 0.000 1.051 47 K CA 0.673 56.703 56.287 -0.428 0.000 0.977 47 K CB 0.377 32.479 32.500 -0.663 0.000 0.792 47 K HN -0.066 nan 8.250 nan 0.000 0.469 48 Y N 0.784 121.078 120.300 -0.010 0.000 2.409 48 Y HA 0.416 4.967 4.550 0.000 0.000 0.343 48 Y C -0.839 175.041 175.900 -0.033 0.000 0.973 48 Y CA -1.283 56.802 58.100 -0.025 0.000 1.064 48 Y CB 1.820 40.266 38.460 -0.024 0.000 1.207 48 Y HN -0.061 nan 8.280 nan 0.000 0.452 49 E N 4.345 124.616 120.200 0.118 0.000 2.145 49 E HA 0.552 4.901 4.350 -0.000 0.000 0.262 49 E C -1.540 175.078 176.600 0.031 0.000 0.883 49 E CA -0.297 56.125 56.400 0.038 0.000 0.748 49 E CB 0.688 30.363 29.700 -0.041 0.000 1.140 49 E HN 0.672 nan 8.360 nan 0.000 0.417 50 I N 3.696 124.279 120.570 0.021 0.000 2.436 50 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 50 I C -0.280 175.876 176.117 0.065 0.000 1.010 50 I CA -0.604 60.701 61.300 0.008 0.000 1.098 50 I CB 2.156 40.162 38.000 0.011 0.000 1.266 50 I HN 0.458 nan 8.210 nan 0.000 0.434 51 T N 1.958 116.576 114.554 0.106 0.000 2.903 51 T HA 0.610 4.959 4.350 -0.000 0.000 0.299 51 T C -1.272 173.566 174.700 0.230 0.000 1.093 51 T CA -0.886 61.287 62.100 0.121 0.000 1.002 51 T CB 2.154 71.051 68.868 0.049 0.000 1.127 51 T HN 0.446 nan 8.240 nan 0.000 0.488 52 Y N 0.628 120.969 120.300 0.068 0.000 2.396 52 Y HA 0.589 5.139 4.550 -0.000 0.000 0.332 52 Y C -1.384 174.517 175.900 0.001 0.000 1.034 52 Y CA -0.754 57.376 58.100 0.051 0.000 1.057 52 Y CB 1.655 40.151 38.460 0.061 0.000 1.220 52 Y HN 0.945 nan 8.280 nan 0.000 0.440 53 E N 4.386 124.015 120.200 -0.952 0.000 2.354 53 E HA 0.223 4.572 4.350 -0.000 0.000 0.283 53 E C -1.456 174.651 176.600 -0.823 0.000 0.938 53 E CA -0.968 54.966 56.400 -0.776 0.000 0.777 53 E CB 1.954 31.457 29.700 -0.328 0.000 1.222 53 E HN 0.625 nan 8.360 nan 0.000 0.423 54 D N 1.484 121.458 120.400 -0.710 0.000 2.689 54 D HA -0.208 4.432 4.640 -0.000 0.000 0.237 54 D C 0.797 176.543 176.300 -0.924 0.000 1.148 54 D CA 2.166 55.823 54.000 -0.572 0.000 0.656 54 D CB -1.135 39.516 40.800 -0.249 0.000 1.050 54 D HN 0.993 nan 8.370 nan 0.000 0.426 55 G N -1.810 106.250 108.800 -1.234 0.000 2.162 55 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 55 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 55 G C 0.325 175.128 174.900 -0.163 0.000 0.976 55 G CA 0.325 44.945 45.100 -0.801 0.000 0.655 55 G HN 1.043 nan 8.290 nan 0.000 0.533 56 V N 0.774 120.563 119.914 -0.207 0.000 2.350 56 V HA 0.778 4.898 4.120 -0.000 0.000 0.285 56 V C 0.526 176.713 176.094 0.155 0.000 1.014 56 V CA -0.418 61.883 62.300 0.000 0.000 0.831 56 V CB 1.354 33.156 31.823 -0.036 0.000 1.000 56 V HN 1.064 nan 8.190 nan 0.000 0.433 57 A N 6.847 129.869 122.820 0.336 0.000 2.290 57 A HA 0.888 5.207 4.320 -0.000 0.000 0.310 57 A C -0.542 177.330 177.584 0.480 0.000 1.202 57 A CA -0.380 51.949 52.037 0.487 0.000 0.837 57 A CB 0.373 19.647 19.000 0.457 0.000 1.139 57 A HN 0.795 nan 8.150 nan 0.000 0.509 58 I N 2.932 123.731 120.570 0.383 0.000 2.478 58 I HA 0.301 4.471 4.170 -0.000 0.000 0.287 58 I C -1.094 174.990 176.117 -0.055 0.000 1.042 58 I CA -0.652 60.767 61.300 0.199 0.000 1.067 58 I CB 1.929 40.045 38.000 0.192 0.000 1.233 58 I HN 0.571 nan 8.210 nan 0.000 0.431 59 L N 7.511 128.465 121.223 -0.450 0.000 2.305 59 L HA 0.517 4.857 4.340 -0.000 0.000 0.284 59 L C -1.665 175.016 176.870 -0.314 0.000 1.013 59 L CA -0.125 54.308 54.840 -0.679 0.000 0.819 59 L CB 0.823 41.928 42.059 -1.592 0.000 1.227 59 L HN 0.318 nan 8.230 nan 0.000 0.417 60 Y N 4.151 124.320 120.300 -0.217 0.000 2.331 60 Y HA 0.565 5.115 4.550 -0.001 0.000 0.338 60 Y C -0.250 175.619 175.900 -0.053 0.000 0.976 60 Y CA -0.501 57.519 58.100 -0.132 0.000 1.137 60 Y CB 1.943 40.327 38.460 -0.127 0.000 1.172 60 Y HN 0.339 nan 8.280 nan 0.000 0.478 61 V N 5.393 125.321 119.914 0.024 0.000 2.370 61 V HA 0.393 4.513 4.120 -0.000 0.000 0.279 61 V C -0.271 175.835 176.094 0.019 0.000 1.029 61 V CA -0.989 61.340 62.300 0.048 0.000 0.870 61 V CB 1.104 32.920 31.823 -0.013 0.000 0.984 61 V HN 0.563 nan 8.190 nan 0.000 0.451 62 K N 1.903 122.275 120.400 -0.045 0.000 2.139 62 K HA 0.459 4.778 4.320 -0.000 0.000 0.243 62 K C 0.101 176.666 176.600 -0.057 0.000 0.983 62 K CA -0.645 55.624 56.287 -0.030 0.000 0.890 62 K CB 0.429 32.887 32.500 -0.069 0.000 1.090 62 K HN 0.667 nan 8.250 nan 0.000 0.445 63 D N 1.129 121.516 120.400 -0.022 0.000 2.740 63 D HA -0.203 4.437 4.640 -0.000 0.000 0.231 63 D C -0.361 175.922 176.300 -0.028 0.000 1.194 63 D CA 0.549 54.533 54.000 -0.026 0.000 0.673 63 D CB -0.628 40.145 40.800 -0.045 0.000 0.995 63 D HN 0.281 nan 8.370 nan 0.000 0.411 64 I N 0.986 121.546 120.570 -0.016 0.000 2.775 64 I HA -0.045 4.125 4.170 -0.000 0.000 0.290 64 I C 1.707 177.825 176.117 0.001 0.000 1.203 64 I CA 1.012 62.302 61.300 -0.015 0.000 1.433 64 I CB 0.594 38.583 38.000 -0.019 0.000 1.354 64 I HN 0.214 nan 8.210 nan 0.000 0.579 65 T N 2.747 117.309 114.554 0.014 0.000 2.864 65 T HA 0.394 4.744 4.350 -0.000 0.000 0.289 65 T C 0.866 175.601 174.700 0.057 0.000 1.082 65 T CA -0.917 61.203 62.100 0.033 0.000 1.009 65 T CB 1.925 70.815 68.868 0.037 0.000 1.234 65 T HN 0.512 nan 8.240 nan 0.000 0.526 66 K N -0.089 120.350 120.400 0.065 0.000 2.160 66 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 66 K C 2.027 178.700 176.600 0.122 0.000 1.047 66 K CA 1.253 57.592 56.287 0.086 0.000 0.930 66 K CB -0.626 31.917 32.500 0.072 0.000 0.720 66 K HN 0.488 nan 8.250 nan 0.000 0.450 67 L N 1.059 122.359 121.223 0.127 0.000 2.187 67 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 67 L C 1.380 178.436 176.870 0.309 0.000 1.100 67 L CA 0.935 55.890 54.840 0.192 0.000 0.765 67 L CB -0.358 41.806 42.059 0.175 0.000 0.904 67 L HN 0.182 nan 8.230 nan 0.000 0.437 68 D N -0.759 119.755 120.400 0.190 0.000 2.355 68 D HA -0.076 4.564 4.640 -0.000 0.000 0.218 68 D C 0.700 177.106 176.300 0.177 0.000 1.004 68 D CA 0.447 54.481 54.000 0.057 0.000 0.880 68 D CB -0.112 40.672 40.800 -0.026 0.000 0.911 68 D HN 0.258 nan 8.370 nan 0.000 0.528 69 D N 0.536 121.101 120.400 0.275 0.000 2.401 69 D HA 0.280 4.920 4.640 -0.000 0.000 0.254 69 D C 0.645 177.185 176.300 0.401 0.000 1.192 69 D CA 0.593 54.759 54.000 0.277 0.000 0.885 69 D CB 0.853 41.778 40.800 0.209 0.000 1.147 69 D HN 0.201 nan 8.370 nan 0.000 0.478 70 G N 2.430 111.467 108.800 0.396 0.000 2.455 70 G HA2 0.097 4.057 3.960 -0.000 0.000 0.223 70 G HA3 0.097 4.057 3.960 -0.000 0.000 0.223 70 G C -1.185 173.885 174.900 0.284 0.000 1.226 70 G CA -0.523 44.774 45.100 0.328 0.000 0.948 70 G HN 0.403 nan 8.290 nan 0.000 0.478 71 T N 0.839 115.492 114.554 0.164 0.000 2.794 71 T HA 0.650 4.999 4.350 -0.000 0.000 0.280 71 T C -1.371 173.372 174.700 0.072 0.000 0.987 71 T CA 0.087 62.275 62.100 0.148 0.000 0.993 71 T CB 1.094 70.013 68.868 0.085 0.000 0.939 71 T HN 0.361 nan 8.240 nan 0.000 0.449 72 Y N 1.696 122.076 120.300 0.133 0.000 2.377 72 Y HA 0.580 5.130 4.550 -0.001 0.000 0.339 72 Y C 0.570 176.528 175.900 0.097 0.000 1.011 72 Y CA -1.078 57.087 58.100 0.109 0.000 1.093 72 Y CB 1.595 39.941 38.460 -0.191 0.000 1.201 72 Y HN 0.402 nan 8.280 nan 0.000 0.455 73 R N 2.520 123.134 120.500 0.191 0.000 2.534 73 R HA 0.636 4.976 4.340 -0.000 0.000 0.301 73 R C -1.695 174.460 176.300 -0.242 0.000 0.961 73 R CA -0.569 55.424 56.100 -0.179 0.000 0.871 73 R CB 1.285 31.442 30.300 -0.238 0.000 1.170 73 R HN 0.852 nan 8.270 nan 0.000 0.446 74 C N 5.380 124.284 119.300 -0.660 0.000 2.251 74 C HA 0.417 4.877 4.460 -0.000 0.000 0.323 74 C C -0.288 174.316 174.990 -0.643 0.000 1.241 74 C CA -0.591 57.767 59.018 -1.099 0.000 1.601 74 C CB -0.169 26.679 27.740 -1.486 0.000 2.251 74 C HN 0.865 nan 8.230 nan 0.000 0.488 75 K N 5.340 125.475 120.400 -0.440 0.000 2.240 75 K HA 0.664 4.984 4.320 -0.000 0.000 0.271 75 K C -1.136 175.316 176.600 -0.246 0.000 1.018 75 K CA -0.393 55.743 56.287 -0.252 0.000 0.874 75 K CB 1.049 33.522 32.500 -0.045 0.000 1.098 75 K HN 0.629 nan 8.250 nan 0.000 0.458 76 V N 4.545 124.332 119.914 -0.211 0.000 2.448 76 V HA 0.443 4.562 4.120 -0.000 0.000 0.295 76 V C -0.656 175.369 176.094 -0.115 0.000 1.025 76 V CA -0.935 61.251 62.300 -0.190 0.000 0.859 76 V CB 1.589 33.300 31.823 -0.186 0.000 0.988 76 V HN 0.499 nan 8.190 nan 0.000 0.431 77 V N 5.048 124.900 119.914 -0.105 0.000 2.638 77 V HA 0.637 4.757 4.120 -0.000 0.000 0.306 77 V C -0.423 175.642 176.094 -0.048 0.000 1.052 77 V CA -0.547 61.717 62.300 -0.060 0.000 0.885 77 V CB 1.996 33.788 31.823 -0.051 0.000 0.999 77 V HN 1.070 nan 8.190 nan 0.000 0.424 78 N N 1.739 120.427 118.700 -0.020 0.000 3.379 78 N HA 0.349 5.089 4.740 -0.000 0.000 0.350 78 N C 0.157 175.625 175.510 -0.070 0.000 1.553 78 N CA -0.708 52.328 53.050 -0.023 0.000 0.712 78 N CB 0.621 39.127 38.487 0.031 0.000 1.880 78 N HN 0.284 nan 8.380 nan 0.000 0.648 79 D N -1.454 118.841 120.400 -0.176 0.000 2.371 79 D HA 0.032 4.671 4.640 -0.000 0.000 0.221 79 D C 0.229 176.260 176.300 -0.448 0.000 0.986 79 D CA 1.015 54.803 54.000 -0.352 0.000 0.899 79 D CB -0.072 40.413 40.800 -0.526 0.000 0.902 79 D HN 0.437 nan 8.370 nan 0.000 0.530 80 Y N -0.934 119.362 120.300 -0.006 0.000 2.526 80 Y HA 0.409 4.958 4.550 -0.002 0.000 0.265 80 Y C 1.551 177.445 175.900 -0.010 0.000 1.092 80 Y CA 0.197 58.292 58.100 -0.008 0.000 1.277 80 Y CB 0.945 39.401 38.460 -0.007 0.000 1.228 80 Y HN -0.065 nan 8.280 nan 0.000 0.507 81 G N -0.044 108.827 108.800 0.117 0.000 2.392 81 G HA2 0.434 4.393 3.960 -0.000 0.000 0.260 81 G HA3 0.434 4.393 3.960 -0.000 0.000 0.260 81 G C -1.587 173.329 174.900 0.026 0.000 1.226 81 G CA -0.456 44.679 45.100 0.058 0.000 0.913 81 G HN 0.051 nan 8.290 nan 0.000 0.483 82 E N -0.757 119.449 120.200 0.010 0.000 2.430 82 E HA 0.666 5.016 4.350 -0.000 0.000 0.279 82 E C -2.147 174.440 176.600 -0.021 0.000 1.003 82 E CA -0.841 55.550 56.400 -0.015 0.000 0.801 82 E CB 2.967 32.650 29.700 -0.028 0.000 1.313 82 E HN 0.446 nan 8.360 nan 0.000 0.459 83 D N -0.450 119.922 120.400 -0.047 0.000 2.609 83 D HA 0.538 5.178 4.640 -0.000 0.000 0.239 83 D C -1.643 174.592 176.300 -0.109 0.000 1.229 83 D CA -0.347 53.621 54.000 -0.052 0.000 0.808 83 D CB 2.626 43.404 40.800 -0.037 0.000 1.448 83 D HN 0.412 nan 8.370 nan 0.000 0.433 84 S N 0.097 115.726 115.700 -0.119 0.000 2.595 84 S HA 0.835 5.305 4.470 -0.000 0.000 0.281 84 S C -1.255 173.183 174.600 -0.269 0.000 1.117 84 S CA -0.653 57.386 58.200 -0.269 0.000 0.873 84 S CB 1.811 64.806 63.200 -0.341 0.000 1.108 84 S HN 0.343 nan 8.310 nan 0.000 0.477 85 S N 0.617 116.050 115.700 -0.446 0.000 2.569 85 S HA 0.763 5.233 4.470 -0.000 0.000 0.280 85 S C -1.856 172.476 174.600 -0.446 0.000 1.111 85 S CA -0.562 57.478 58.200 -0.266 0.000 0.887 85 S CB 0.907 64.021 63.200 -0.142 0.000 1.095 85 S HN 0.591 nan 8.310 nan 0.000 0.476 86 Y N 0.315 120.610 120.300 -0.008 0.000 2.545 86 Y HA 0.799 5.348 4.550 -0.001 0.000 0.348 86 Y C 0.144 176.082 175.900 0.064 0.000 1.002 86 Y CA -0.735 57.382 58.100 0.028 0.000 1.039 86 Y CB 2.053 40.532 38.460 0.032 0.000 1.271 86 Y HN 0.875 nan 8.280 nan 0.000 0.467 87 A N 1.050 124.009 122.820 0.232 0.000 2.610 87 A HA 0.736 5.056 4.320 -0.000 0.000 0.291 87 A C -1.585 176.144 177.584 0.241 0.000 1.086 87 A CA -0.984 51.209 52.037 0.260 0.000 0.677 87 A CB 1.714 20.811 19.000 0.162 0.000 1.278 87 A HN 0.545 nan 8.150 nan 0.000 0.414 88 E N 0.039 120.434 120.200 0.324 0.000 2.222 88 E HA 0.531 4.881 4.350 -0.000 0.000 0.272 88 E C -1.299 175.166 176.600 -0.226 0.000 0.982 88 E CA -0.525 55.804 56.400 -0.117 0.000 0.842 88 E CB 2.320 31.625 29.700 -0.659 0.000 1.144 88 E HN 0.557 nan 8.360 nan 0.000 0.397 89 L N 2.623 123.723 121.223 -0.205 0.000 2.349 89 L HA 0.414 4.753 4.340 -0.000 0.000 0.278 89 L C -1.446 175.259 176.870 -0.274 0.000 0.996 89 L CA -0.670 54.073 54.840 -0.161 0.000 0.825 89 L CB 0.393 42.494 42.059 0.070 0.000 1.243 89 L HN 0.318 nan 8.230 nan 0.000 0.412 90 F N 4.734 124.755 119.950 0.118 0.000 2.427 90 F HA 0.530 5.057 4.527 -0.001 0.000 0.346 90 F C 0.024 175.859 175.800 0.057 0.000 1.120 90 F CA -0.855 57.191 58.000 0.077 0.000 1.033 90 F CB 1.524 40.550 39.000 0.043 0.000 1.126 90 F HN -0.006 nan 8.300 nan 0.000 0.462 91 V N 2.975 123.020 119.914 0.218 0.000 2.459 91 V HA 0.298 4.417 4.120 -0.000 0.000 0.295 91 V C 0.085 176.249 176.094 0.116 0.000 1.029 91 V CA -1.497 60.884 62.300 0.135 0.000 0.874 91 V CB 1.651 33.536 31.823 0.104 0.000 0.985 91 V HN 0.669 nan 8.190 nan 0.000 0.438 92 K N 2.812 123.260 120.400 0.080 0.000 2.484 92 K HA 0.336 4.656 4.320 -0.000 0.000 0.280 92 K C 1.160 177.791 176.600 0.051 0.000 1.013 92 K CA 1.332 57.652 56.287 0.055 0.000 1.029 92 K CB 0.007 32.529 32.500 0.035 0.000 0.902 92 K HN 1.128 nan 8.250 nan 0.000 0.481 93 G N 1.857 110.684 108.800 0.045 0.000 2.195 93 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.224 93 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.224 93 G C 0.500 175.430 174.900 0.050 0.000 0.990 93 G CA 0.131 45.256 45.100 0.041 0.000 0.639 93 G HN 0.442 nan 8.290 nan 0.000 0.514 94 V N 0.979 120.934 119.914 0.068 0.000 2.423 94 V HA 0.300 4.419 4.120 -0.000 0.000 0.233 94 V C 1.698 177.835 176.094 0.072 0.000 1.067 94 V CA 1.471 63.818 62.300 0.079 0.000 1.073 94 V CB -0.325 31.564 31.823 0.111 0.000 0.715 94 V HN 0.374 nan 8.190 nan 0.000 0.485 95 R N 0.972 121.523 120.500 0.085 0.000 2.531 95 R HA 0.334 4.674 4.340 -0.000 0.000 0.273 95 R C 0.194 176.514 176.300 0.033 0.000 1.070 95 R CA -0.303 55.838 56.100 0.067 0.000 1.112 95 R CB 1.081 31.437 30.300 0.093 0.000 1.049 95 R HN 0.486 nan 8.270 nan 0.000 0.508 96 E N 0.000 120.212 120.200 0.020 0.000 2.725 96 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 96 E CA 0.000 56.402 56.400 0.004 0.000 0.976 96 E CB 0.000 29.702 29.700 0.003 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440