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 2hql_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLNRVFLEGE IESSCWSVKK TGFLVTIKQM RFFGERLFTD YYVIYANGQL DATA SEQUENCE AYELEKHTKK YKTISIEGIL RTYXXXXXXX XKTTIEIVKI FNPKNEIVID DATA SEQUENCE YKEI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 L N 3.437 124.661 121.223 0.003 0.000 2.584 2 L HA 0.498 4.838 4.340 0.000 0.000 0.272 2 L C -0.290 176.581 176.870 0.000 0.000 1.195 2 L CA 1.428 56.270 54.840 0.003 0.000 0.920 2 L CB -0.029 42.028 42.059 -0.004 0.000 1.173 2 L HN 0.733 nan 8.230 nan 0.000 0.489 3 N N 4.959 123.659 118.700 -0.000 0.000 3.321 3 N HA 0.275 5.015 4.740 0.000 0.000 0.217 3 N C -1.566 173.922 175.510 -0.037 0.000 1.405 3 N CA -0.477 52.566 53.050 -0.012 0.000 0.799 3 N CB 0.649 39.129 38.487 -0.013 0.000 1.619 3 N HN 0.683 nan 8.380 nan 0.000 0.648 4 R N 1.043 121.520 120.500 -0.038 0.000 2.673 4 R HA 0.692 5.032 4.340 0.000 0.000 0.281 4 R C -1.138 175.051 176.300 -0.186 0.000 0.991 4 R CA -0.958 55.054 56.100 -0.147 0.000 0.896 4 R CB 2.557 32.825 30.300 -0.054 0.000 1.201 4 R HN 0.037 nan 8.270 nan 0.000 0.457 5 V N 3.636 123.312 119.914 -0.395 0.000 2.482 5 V HA 0.439 4.559 4.120 0.000 0.000 0.295 5 V C -1.226 174.596 176.094 -0.452 0.000 1.026 5 V CA -0.694 61.444 62.300 -0.269 0.000 0.856 5 V CB 1.426 33.153 31.823 -0.160 0.000 1.001 5 V HN 0.560 nan 8.190 nan 0.000 0.424 6 F N 6.157 126.104 119.950 -0.004 0.000 2.361 6 F HA 0.760 5.287 4.527 0.000 0.000 0.364 6 F C -0.249 175.526 175.800 -0.042 0.000 1.117 6 F CA -0.602 57.410 58.000 0.020 0.000 1.071 6 F CB 1.582 40.575 39.000 -0.012 0.000 1.188 6 F HN 0.323 nan 8.300 nan 0.000 0.464 7 L N 3.387 124.650 121.223 0.067 0.000 2.445 7 L HA 0.561 4.901 4.340 0.000 0.000 0.262 7 L C -1.218 175.640 176.870 -0.019 0.000 0.974 7 L CA -0.463 54.348 54.840 -0.048 0.000 0.822 7 L CB 2.231 44.182 42.059 -0.180 0.000 1.339 7 L HN 0.643 nan 8.230 nan 0.000 0.409 8 E N 2.866 123.041 120.200 -0.042 0.000 2.256 8 E HA 0.754 5.104 4.350 0.000 0.000 0.268 8 E C -1.279 175.320 176.600 -0.001 0.000 0.877 8 E CA -0.569 55.828 56.400 -0.005 0.000 0.757 8 E CB 1.975 31.677 29.700 0.003 0.000 1.183 8 E HN 0.909 nan 8.360 nan 0.000 0.418 9 G N 2.611 111.429 108.800 0.031 0.000 2.623 9 G HA2 0.157 4.117 3.960 0.000 0.000 0.290 9 G HA3 0.157 4.117 3.960 0.000 0.000 0.290 9 G C -1.493 173.455 174.900 0.081 0.000 1.437 9 G CA -0.784 44.352 45.100 0.060 0.000 0.798 9 G HN 0.516 nan 8.290 nan 0.000 0.488 10 E N 0.438 120.687 120.200 0.081 0.000 2.290 10 E HA 0.249 4.599 4.350 0.000 0.000 0.277 10 E C 0.165 176.825 176.600 0.101 0.000 1.035 10 E CA -0.453 56.001 56.400 0.090 0.000 0.873 10 E CB 0.534 30.277 29.700 0.073 0.000 1.029 10 E HN 0.313 nan 8.360 nan 0.000 0.419 11 I N 5.346 125.984 120.570 0.113 0.000 2.662 11 I HA -0.100 4.070 4.170 0.000 0.000 0.285 11 I C 1.481 177.654 176.117 0.092 0.000 1.161 11 I CA 0.095 61.459 61.300 0.106 0.000 1.415 11 I CB 0.463 38.539 38.000 0.127 0.000 1.385 11 I HN 0.658 nan 8.210 nan 0.000 0.552 12 E N 4.042 124.295 120.200 0.088 0.000 2.045 12 E HA 0.025 4.375 4.350 0.000 0.000 0.190 12 E C 0.531 177.156 176.600 0.041 0.000 0.968 12 E CA 0.861 57.310 56.400 0.082 0.000 0.813 12 E CB 0.365 30.136 29.700 0.118 0.000 0.780 12 E HN 0.783 nan 8.360 nan 0.000 0.455 13 S N -0.752 114.954 115.700 0.011 0.000 2.671 13 S HA 0.635 5.105 4.470 0.000 0.000 0.277 13 S C -0.522 174.027 174.600 -0.086 0.000 1.165 13 S CA -0.607 57.580 58.200 -0.022 0.000 0.822 13 S CB 2.168 65.345 63.200 -0.037 0.000 1.150 13 S HN 0.131 nan 8.310 nan 0.000 0.479 14 S N -1.009 114.613 115.700 -0.131 0.000 2.596 14 S HA 0.921 5.391 4.470 0.000 0.000 0.270 14 S C -0.606 173.793 174.600 -0.335 0.000 1.155 14 S CA -0.381 57.600 58.200 -0.365 0.000 0.827 14 S CB 0.690 63.706 63.200 -0.307 0.000 1.130 14 S HN 2.532 nan 8.310 nan 0.000 0.467 15 C N -2.080 116.827 119.300 -0.655 0.000 3.068 15 C HA 0.711 5.171 4.460 0.000 0.000 0.344 15 C C -1.892 172.912 174.990 -0.311 0.000 1.223 15 C CA -1.142 57.730 59.018 -0.243 0.000 1.153 15 C CB -0.977 26.708 27.740 -0.092 0.000 1.396 15 C HN 1.043 nan 8.230 nan 0.000 0.485 16 W N 1.997 123.350 121.300 0.089 0.000 2.359 16 W HA 0.624 5.284 4.660 0.000 0.000 0.344 16 W C 0.846 177.370 176.519 0.008 0.000 1.170 16 W CA 0.272 57.683 57.345 0.110 0.000 1.296 16 W CB 1.252 30.787 29.460 0.125 0.000 1.197 16 W HN 0.921 nan 8.180 nan 0.000 0.618 17 S N 0.204 116.057 115.700 0.256 0.000 2.634 17 S HA 0.016 4.486 4.470 0.000 0.000 0.254 17 S C 1.250 175.921 174.600 0.118 0.000 1.299 17 S CA -0.759 57.505 58.200 0.108 0.000 0.974 17 S CB 0.149 63.387 63.200 0.064 0.000 1.001 17 S HN 0.363 nan 8.310 nan 0.000 0.584 18 V N 1.862 121.810 119.914 0.056 0.000 2.235 18 V HA -0.236 3.884 4.120 0.000 0.000 0.244 18 V C 1.789 177.915 176.094 0.054 0.000 1.036 18 V CA 1.812 64.139 62.300 0.046 0.000 1.001 18 V CB -0.747 31.090 31.823 0.022 0.000 0.643 18 V HN 0.734 nan 8.190 nan 0.000 0.463 19 K N 0.188 120.615 120.400 0.044 0.000 2.630 19 K HA 0.048 4.368 4.320 0.000 0.000 0.204 19 K C 0.828 177.451 176.600 0.039 0.000 1.024 19 K CA 0.256 56.563 56.287 0.033 0.000 1.157 19 K CB -0.263 32.252 32.500 0.025 0.000 0.899 19 K HN 0.446 nan 8.250 nan 0.000 0.501 20 K N 0.661 121.115 120.400 0.090 0.000 3.339 20 K HA -0.136 4.184 4.320 0.000 0.000 0.299 20 K C -0.287 176.457 176.600 0.239 0.000 1.270 20 K CA 1.084 57.449 56.287 0.130 0.000 0.875 20 K CB -1.954 30.451 32.500 -0.158 0.000 1.298 20 K HN 0.374 nan 8.250 nan 0.000 0.485 21 T N -0.842 113.827 114.554 0.191 0.000 3.820 21 T HA 0.486 4.836 4.350 0.000 0.000 0.224 21 T C 0.512 175.327 174.700 0.191 0.000 0.869 21 T CA 0.164 62.364 62.100 0.166 0.000 0.932 21 T CB 0.708 69.624 68.868 0.080 0.000 1.259 21 T HN 0.718 nan 8.240 nan 0.000 0.676 22 G N 0.769 109.774 108.800 0.341 0.000 2.435 22 G HA2 0.239 4.199 3.960 0.000 0.000 0.603 22 G HA3 0.239 4.199 3.960 0.000 0.000 0.603 22 G C -1.371 173.553 174.900 0.040 0.000 1.496 22 G CA -1.286 43.936 45.100 0.205 0.000 0.896 22 G HN 0.323 nan 8.290 nan 0.000 0.657 23 F N 2.200 121.866 119.950 -0.473 0.000 2.404 23 F HA 0.767 5.295 4.527 0.000 0.000 0.354 23 F C -0.310 175.274 175.800 -0.360 0.000 1.122 23 F CA -1.563 55.940 58.000 -0.829 0.000 1.080 23 F CB 1.282 39.521 39.000 -1.267 0.000 1.131 23 F HN 0.340 nan 8.300 nan 0.000 0.471 24 L N 7.245 128.015 121.223 -0.755 0.000 2.276 24 L HA 0.516 4.857 4.340 0.000 0.000 0.286 24 L C -0.669 175.820 176.870 -0.635 0.000 1.024 24 L CA -0.688 53.860 54.840 -0.487 0.000 0.826 24 L CB 1.189 43.070 42.059 -0.297 0.000 1.211 24 L HN 0.273 nan 8.230 nan 0.000 0.422 25 V N 1.730 121.391 119.914 -0.422 0.000 2.417 25 V HA 0.484 4.604 4.120 0.000 0.000 0.291 25 V C 0.271 176.299 176.094 -0.111 0.000 1.024 25 V CA -0.497 61.625 62.300 -0.296 0.000 0.861 25 V CB 1.782 33.500 31.823 -0.175 0.000 0.985 25 V HN 0.752 nan 8.190 nan 0.000 0.436 26 T N 6.595 121.108 114.554 -0.069 0.000 2.743 26 T HA 0.536 4.886 4.350 0.000 0.000 0.293 26 T C -0.027 174.724 174.700 0.084 0.000 0.945 26 T CA -0.132 61.979 62.100 0.019 0.000 1.030 26 T CB 0.418 69.289 68.868 0.006 0.000 0.912 26 T HN 0.268 nan 8.240 nan 0.000 0.483 27 I N 2.912 123.567 120.570 0.141 0.000 3.205 27 I HA 0.663 4.833 4.170 0.000 0.000 0.310 27 I C 0.188 176.429 176.117 0.207 0.000 1.089 27 I CA -1.145 60.256 61.300 0.167 0.000 1.023 27 I CB 1.625 39.723 38.000 0.163 0.000 1.269 27 I HN 0.692 nan 8.210 nan 0.000 0.512 28 K N 1.063 121.554 120.400 0.152 0.000 2.572 28 K HA 0.513 4.833 4.320 0.000 0.000 0.263 28 K C -1.688 174.920 176.600 0.014 0.000 0.932 28 K CA -0.914 55.359 56.287 -0.023 0.000 0.838 28 K CB 1.711 34.106 32.500 -0.174 0.000 1.366 28 K HN 0.473 nan 8.250 nan 0.000 0.425 29 Q N 2.943 122.732 119.800 -0.017 0.000 2.325 29 Q HA 0.398 4.738 4.340 0.000 0.000 0.270 29 Q C -0.958 175.010 176.000 -0.052 0.000 1.020 29 Q CA -1.013 54.813 55.803 0.039 0.000 0.785 29 Q CB 2.090 30.941 28.738 0.188 0.000 1.259 29 Q HN 0.486 nan 8.270 nan 0.000 0.452 30 M N 2.889 122.467 119.600 -0.035 0.000 2.088 30 M HA 0.460 4.940 4.480 0.000 0.000 0.346 30 M C -0.512 175.786 176.300 -0.004 0.000 1.111 30 M CA 0.037 55.319 55.300 -0.029 0.000 1.017 30 M CB 0.776 33.371 32.600 -0.008 0.000 1.568 30 M HN 0.520 nan 8.290 nan 0.000 0.445 31 R N 3.466 123.945 120.500 -0.034 0.000 2.566 31 R HA 0.497 4.837 4.340 0.000 0.000 0.271 31 R C -1.606 174.491 176.300 -0.339 0.000 1.071 31 R CA -0.584 55.360 56.100 -0.261 0.000 0.915 31 R CB 1.753 31.754 30.300 -0.498 0.000 1.228 31 R HN 0.514 nan 8.270 nan 0.000 0.449 32 F N 2.737 122.461 119.950 -0.378 0.000 2.404 32 F HA 0.457 4.984 4.527 0.000 0.000 0.359 32 F C -0.959 174.613 175.800 -0.381 0.000 1.134 32 F CA -1.145 56.705 58.000 -0.250 0.000 1.160 32 F CB 0.070 38.995 39.000 -0.125 0.000 1.186 32 F HN 0.211 nan 8.300 nan 0.000 0.526 33 F N 4.155 124.133 119.950 0.047 0.000 2.499 33 F HA 0.562 5.089 4.527 -0.000 0.000 0.353 33 F C 1.119 176.955 175.800 0.060 0.000 1.196 33 F CA 0.124 58.124 58.000 -0.000 0.000 1.244 33 F CB 0.474 39.482 39.000 0.013 0.000 1.577 33 F HN 0.981 nan 8.300 nan 0.000 0.614 34 G N 2.443 111.336 108.800 0.154 0.000 3.299 34 G HA2 -0.265 3.696 3.960 0.000 0.000 0.251 34 G HA3 -0.265 3.696 3.960 0.000 0.000 0.251 34 G C 0.785 175.804 174.900 0.197 0.000 1.741 34 G CA 0.146 45.340 45.100 0.157 0.000 1.151 34 G HN 0.420 nan 8.290 nan 0.000 0.561 35 E N 0.453 120.751 120.200 0.163 0.000 2.453 35 E HA 0.263 4.613 4.350 0.000 0.000 0.211 35 E C 1.327 178.015 176.600 0.147 0.000 0.897 35 E CA -0.485 55.995 56.400 0.134 0.000 1.063 35 E CB 0.464 30.212 29.700 0.079 0.000 1.080 35 E HN 0.363 nan 8.360 nan 0.000 0.512 36 R N 0.692 121.294 120.500 0.169 0.000 2.861 36 R HA 0.113 4.453 4.340 0.000 0.000 0.268 36 R C 0.603 177.042 176.300 0.232 0.000 1.027 36 R CA 0.639 56.851 56.100 0.187 0.000 1.163 36 R CB 0.440 30.865 30.300 0.207 0.000 1.060 36 R HN 0.131 nan 8.270 nan 0.000 0.483 37 L N 0.922 122.289 121.223 0.240 0.000 3.519 37 L HA 0.210 4.550 4.340 0.000 0.000 0.323 37 L C -0.215 176.805 176.870 0.249 0.000 1.289 37 L CA -0.432 54.542 54.840 0.224 0.000 1.039 37 L CB 0.319 42.468 42.059 0.150 0.000 1.438 37 L HN 0.381 nan 8.230 nan 0.000 0.619 38 F N 1.840 121.879 119.950 0.148 0.000 2.623 38 F HA 0.074 4.601 4.527 0.000 0.000 0.383 38 F C 1.140 177.006 175.800 0.111 0.000 1.077 38 F CA 0.774 58.844 58.000 0.116 0.000 1.268 38 F CB 0.669 39.733 39.000 0.106 0.000 1.053 38 F HN -0.139 nan 8.300 nan 0.000 0.571 39 T N 4.527 118.756 114.554 -0.542 0.000 2.912 39 T HA 0.290 4.640 4.350 0.000 0.000 0.280 39 T C -0.849 173.425 174.700 -0.710 0.000 0.989 39 T CA -0.809 60.991 62.100 -0.500 0.000 0.995 39 T CB 0.533 69.097 68.868 -0.507 0.000 1.077 39 T HN 0.544 nan 8.240 nan 0.000 0.531 40 D N 0.931 120.989 120.400 -0.570 0.000 2.350 40 D HA 0.343 4.984 4.640 0.000 0.000 0.245 40 D C -1.312 174.421 176.300 -0.945 0.000 1.036 40 D CA -0.068 53.544 54.000 -0.647 0.000 0.848 40 D CB 1.415 41.969 40.800 -0.410 0.000 1.307 40 D HN 0.463 nan 8.370 nan 0.000 0.469 41 Y N 1.147 121.063 120.300 -0.640 0.000 2.341 41 Y HA 0.350 4.900 4.550 0.000 0.000 0.338 41 Y C -0.577 174.962 175.900 -0.601 0.000 0.965 41 Y CA -0.687 57.141 58.100 -0.453 0.000 1.108 41 Y CB 1.144 39.456 38.460 -0.245 0.000 1.180 41 Y HN 0.205 nan 8.280 nan 0.000 0.458 42 Y N 1.250 121.624 120.300 0.123 0.000 2.446 42 Y HA 0.654 5.204 4.550 -0.000 0.000 0.345 42 Y C -0.691 175.245 175.900 0.061 0.000 0.984 42 Y CA -1.444 56.701 58.100 0.075 0.000 1.058 42 Y CB 1.683 40.166 38.460 0.037 0.000 1.220 42 Y HN 0.204 nan 8.280 nan 0.000 0.455 43 V N 5.406 125.438 119.914 0.196 0.000 2.334 43 V HA 0.431 4.551 4.120 0.000 0.000 0.281 43 V C -0.090 176.070 176.094 0.109 0.000 1.016 43 V CA -0.714 61.651 62.300 0.108 0.000 0.832 43 V CB 0.657 32.521 31.823 0.068 0.000 0.999 43 V HN 0.655 nan 8.190 nan 0.000 0.439 44 I N 3.803 124.405 120.570 0.054 0.000 2.525 44 I HA 0.907 5.077 4.170 0.000 0.000 0.301 44 I C -0.725 175.400 176.117 0.013 0.000 0.992 44 I CA -0.755 60.552 61.300 0.012 0.000 1.162 44 I CB 1.951 39.921 38.000 -0.049 0.000 1.332 44 I HN 0.690 nan 8.210 nan 0.000 0.458 45 Y N 3.269 123.496 120.300 -0.122 0.000 2.625 45 Y HA 0.924 5.474 4.550 0.000 0.000 0.338 45 Y C -1.359 174.475 175.900 -0.110 0.000 1.123 45 Y CA -1.055 56.955 58.100 -0.151 0.000 1.046 45 Y CB 1.240 39.599 38.460 -0.168 0.000 1.299 45 Y HN 0.951 nan 8.280 nan 0.000 0.464 46 A N 2.218 124.989 122.820 -0.083 0.000 2.572 46 A HA 0.680 5.000 4.320 0.000 0.000 0.295 46 A C -1.826 175.807 177.584 0.083 0.000 1.072 46 A CA -1.065 50.895 52.037 -0.129 0.000 0.691 46 A CB 1.582 20.510 19.000 -0.120 0.000 1.291 46 A HN 0.764 nan 8.150 nan 0.000 0.404 47 N N -0.030 118.720 118.700 0.082 0.000 2.404 47 N HA 0.646 5.386 4.740 0.000 0.000 0.297 47 N C 0.855 176.445 175.510 0.134 0.000 1.163 47 N CA 0.729 53.864 53.050 0.142 0.000 0.864 47 N CB 1.824 40.402 38.487 0.152 0.000 1.247 47 N HN 1.558 nan 8.380 nan 0.000 0.510 48 G N 1.518 110.432 108.800 0.190 0.000 2.622 48 G HA2 -0.409 3.551 3.960 0.000 0.000 0.307 48 G HA3 -0.409 3.551 3.960 0.000 0.000 0.307 48 G C 0.889 175.984 174.900 0.325 0.000 1.226 48 G CA 1.062 46.301 45.100 0.231 0.000 0.997 48 G HN 0.680 nan 8.290 nan 0.000 0.551 49 Q N -0.415 119.534 119.800 0.248 0.000 2.061 49 Q HA -0.017 4.323 4.340 0.000 0.000 0.204 49 Q C 2.766 178.901 176.000 0.225 0.000 0.984 49 Q CA 1.845 57.795 55.803 0.246 0.000 0.846 49 Q CB -0.215 28.595 28.738 0.120 0.000 0.902 49 Q HN 0.501 nan 8.270 nan 0.000 0.421 50 L N 0.933 122.230 121.223 0.123 0.000 2.141 50 L HA -0.051 4.289 4.340 0.000 0.000 0.209 50 L C 2.254 179.141 176.870 0.029 0.000 1.094 50 L CA 1.691 56.562 54.840 0.051 0.000 0.763 50 L CB -0.747 41.306 42.059 -0.011 0.000 0.908 50 L HN 0.251 nan 8.230 nan 0.000 0.437 51 A N -1.556 121.284 122.820 0.032 0.000 1.933 51 A HA -0.234 4.086 4.320 0.000 0.000 0.218 51 A C 2.066 179.472 177.584 -0.296 0.000 1.175 51 A CA 1.706 53.661 52.037 -0.136 0.000 0.628 51 A CB -0.906 18.020 19.000 -0.123 0.000 0.814 51 A HN 0.504 nan 8.150 nan 0.000 0.444 52 Y N -0.004 120.377 120.300 0.136 0.000 2.242 52 Y HA -0.105 4.446 4.550 0.000 0.000 0.291 52 Y C 2.451 178.336 175.900 -0.025 0.000 1.137 52 Y CA 1.548 59.719 58.100 0.119 0.000 1.181 52 Y CB -0.229 38.319 38.460 0.146 0.000 0.989 52 Y HN 0.413 nan 8.280 nan 0.000 0.527 53 E N -0.406 119.865 120.200 0.119 0.000 2.106 53 E HA -0.183 4.167 4.350 0.000 0.000 0.192 53 E C 2.003 178.631 176.600 0.047 0.000 0.984 53 E CA 0.864 57.312 56.400 0.080 0.000 0.806 53 E CB -0.251 29.489 29.700 0.067 0.000 0.750 53 E HN 0.288 nan 8.360 nan 0.000 0.458 54 L N 1.663 122.877 121.223 -0.014 0.000 2.017 54 L HA -0.204 4.136 4.340 0.000 0.000 0.208 54 L C 2.321 179.221 176.870 0.051 0.000 1.073 54 L CA 1.914 56.783 54.840 0.048 0.000 0.745 54 L CB -0.344 41.787 42.059 0.119 0.000 0.894 54 L HN 0.078 nan 8.230 nan 0.000 0.432 55 E N -0.363 119.560 120.200 -0.462 0.000 2.097 55 E HA -0.305 4.045 4.350 0.000 0.000 0.196 55 E C 1.998 178.530 176.600 -0.113 0.000 1.000 55 E CA 1.798 57.734 56.400 -0.774 0.000 0.804 55 E CB -0.041 28.928 29.700 -1.217 0.000 0.740 55 E HN 0.579 nan 8.360 nan 0.000 0.454 56 K N -0.977 119.412 120.400 -0.017 0.000 2.103 56 K HA -0.134 4.186 4.320 0.000 0.000 0.204 56 K C 2.202 178.876 176.600 0.124 0.000 1.052 56 K CA 1.314 57.637 56.287 0.059 0.000 0.945 56 K CB -0.314 32.229 32.500 0.071 0.000 0.722 56 K HN 0.251 nan 8.250 nan 0.000 0.443 57 H N 0.880 120.026 119.070 0.127 0.000 2.387 57 H HA -0.059 4.497 4.556 0.000 0.000 0.299 57 H C 1.640 177.102 175.328 0.224 0.000 1.090 57 H CA 1.860 58.071 56.048 0.271 0.000 1.332 57 H CB 0.082 29.979 29.762 0.225 0.000 1.386 57 H HN 0.013 nan 8.280 nan 0.000 0.516 58 T N 0.222 114.967 114.554 0.317 0.000 2.881 58 T HA -0.095 4.255 4.350 0.000 0.000 0.270 58 T C 1.410 176.193 174.700 0.140 0.000 1.068 58 T CA 1.425 63.679 62.100 0.256 0.000 1.131 58 T CB -0.033 69.038 68.868 0.337 0.000 0.871 58 T HN 0.384 nan 8.240 nan 0.000 0.479 59 K N -0.054 120.392 120.400 0.077 0.000 2.372 59 K HA 0.222 4.542 4.320 0.000 0.000 0.200 59 K C 1.618 178.165 176.600 -0.088 0.000 1.022 59 K CA 0.156 56.451 56.287 0.014 0.000 1.125 59 K CB 0.494 33.008 32.500 0.023 0.000 0.855 59 K HN 0.179 nan 8.250 nan 0.000 0.524 60 K N -0.587 119.697 120.400 -0.194 0.000 2.424 60 K HA 0.141 4.461 4.320 0.000 0.000 0.200 60 K C -0.238 175.944 176.600 -0.697 0.000 1.279 60 K CA 0.348 56.324 56.287 -0.518 0.000 0.918 60 K CB 0.644 32.649 32.500 -0.825 0.000 1.287 60 K HN -0.088 nan 8.250 nan 0.000 0.502 61 Y N 0.867 121.074 120.300 -0.155 0.000 2.509 61 Y HA 0.292 4.842 4.550 0.000 0.000 0.341 61 Y C 0.873 176.771 175.900 -0.003 0.000 1.038 61 Y CA -0.877 57.148 58.100 -0.126 0.000 1.089 61 Y CB 1.428 39.701 38.460 -0.312 0.000 1.241 61 Y HN -0.256 nan 8.280 nan 0.000 0.468 62 K N -0.004 120.500 120.400 0.175 0.000 2.314 62 K HA 0.081 4.401 4.320 0.000 0.000 0.198 62 K C 0.188 176.885 176.600 0.161 0.000 1.045 62 K CA 0.853 57.221 56.287 0.135 0.000 0.988 62 K CB 0.274 32.831 32.500 0.095 0.000 0.783 62 K HN 0.776 nan 8.250 nan 0.000 0.484 63 T N -1.831 112.843 114.554 0.200 0.000 2.916 63 T HA 0.667 5.017 4.350 0.000 0.000 0.292 63 T C -0.746 174.116 174.700 0.271 0.000 1.064 63 T CA -0.890 61.319 62.100 0.182 0.000 1.011 63 T CB 1.939 70.881 68.868 0.123 0.000 1.152 63 T HN 0.043 nan 8.240 nan 0.000 0.510 64 I N 0.471 121.150 120.570 0.181 0.000 2.752 64 I HA 0.634 4.804 4.170 0.000 0.000 0.295 64 I C -1.273 174.860 176.117 0.027 0.000 1.219 64 I CA -0.547 60.812 61.300 0.099 0.000 1.030 64 I CB 2.253 40.218 38.000 -0.058 0.000 1.259 64 I HN 0.845 nan 8.210 nan 0.000 0.423 65 S N 6.769 122.479 115.700 0.017 0.000 2.500 65 S HA 0.839 5.309 4.470 0.000 0.000 0.301 65 S C -0.752 173.966 174.600 0.197 0.000 1.092 65 S CA -0.483 57.785 58.200 0.113 0.000 1.030 65 S CB 1.152 64.433 63.200 0.135 0.000 1.031 65 S HN 0.519 nan 8.310 nan 0.000 0.483 66 I N 0.996 121.695 120.570 0.216 0.000 3.343 66 I HA 0.767 4.937 4.170 0.000 0.000 0.315 66 I C -1.012 175.250 176.117 0.241 0.000 1.153 66 I CA -0.794 60.556 61.300 0.083 0.000 0.952 66 I CB 2.010 39.942 38.000 -0.113 0.000 1.287 66 I HN 0.606 nan 8.210 nan 0.000 0.472 67 E N 0.571 120.725 120.200 -0.076 0.000 2.263 67 E HA 0.702 5.052 4.350 0.000 0.000 0.268 67 E C -1.193 175.225 176.600 -0.303 0.000 0.884 67 E CA -0.653 55.634 56.400 -0.188 0.000 0.766 67 E CB 2.016 31.647 29.700 -0.115 0.000 1.196 67 E HN 1.089 nan 8.360 nan 0.000 0.416 68 G N 3.080 111.679 108.800 -0.335 0.000 2.731 68 G HA2 0.564 4.524 3.960 0.000 0.000 0.309 68 G HA3 0.564 4.524 3.960 0.000 0.000 0.309 68 G C -1.227 173.536 174.900 -0.228 0.000 1.273 68 G CA -0.718 44.223 45.100 -0.265 0.000 0.798 68 G HN 0.462 nan 8.290 nan 0.000 0.509 69 I N 0.202 120.672 120.570 -0.166 0.000 2.569 69 I HA 0.428 4.598 4.170 0.000 0.000 0.296 69 I C -0.489 175.600 176.117 -0.046 0.000 1.028 69 I CA -0.762 60.478 61.300 -0.100 0.000 1.082 69 I CB 2.290 40.247 38.000 -0.070 0.000 1.264 69 I HN 0.161 nan 8.210 nan 0.000 0.429 70 L N 5.913 127.126 121.223 -0.016 0.000 2.367 70 L HA 0.403 4.743 4.340 0.000 0.000 0.275 70 L C -0.067 176.840 176.870 0.063 0.000 1.129 70 L CA -0.225 54.633 54.840 0.029 0.000 0.839 70 L CB 0.128 42.202 42.059 0.024 0.000 1.133 70 L HN 0.531 nan 8.230 nan 0.000 0.453 71 R N 1.350 121.919 120.500 0.115 0.000 2.837 71 R HA 0.697 5.037 4.340 0.000 0.000 0.271 71 R C -0.536 175.873 176.300 0.182 0.000 0.993 71 R CA -0.846 55.341 56.100 0.146 0.000 0.931 71 R CB 1.981 32.400 30.300 0.199 0.000 1.206 71 R HN 0.670 nan 8.270 nan 0.000 0.474 72 T N -1.730 112.932 114.554 0.179 0.000 2.896 72 T HA 0.805 5.155 4.350 0.000 0.000 0.297 72 T C -0.930 173.912 174.700 0.236 0.000 1.108 72 T CA -0.654 61.544 62.100 0.163 0.000 1.004 72 T CB 1.642 70.526 68.868 0.026 0.000 1.159 72 T HN 0.529 nan 8.240 nan 0.000 0.499 83 T N 1.539 116.141 114.554 0.079 0.000 2.829 83 T HA 0.648 4.998 4.350 0.000 0.000 0.280 83 T C -0.512 174.324 174.700 0.226 0.000 0.999 83 T CA -0.614 61.583 62.100 0.162 0.000 0.983 83 T CB 1.497 70.423 68.868 0.097 0.000 0.968 83 T HN 0.715 nan 8.240 nan 0.000 0.446 84 T N -0.421 114.279 114.554 0.242 0.000 2.838 84 T HA 0.783 5.133 4.350 0.000 0.000 0.292 84 T C -0.975 173.845 174.700 0.200 0.000 1.113 84 T CA -0.908 61.326 62.100 0.223 0.000 1.008 84 T CB 1.000 69.996 68.868 0.214 0.000 1.259 84 T HN 0.450 nan 8.240 nan 0.000 0.520 85 I N 1.102 121.771 120.570 0.165 0.000 2.410 85 I HA 0.349 4.519 4.170 0.000 0.000 0.286 85 I C 0.078 176.099 176.117 -0.160 0.000 1.009 85 I CA -0.673 60.641 61.300 0.023 0.000 1.111 85 I CB 1.754 39.734 38.000 -0.033 0.000 1.262 85 I HN 0.761 nan 8.210 nan 0.000 0.443 86 E N 7.005 127.044 120.200 -0.268 0.000 2.070 86 E HA 0.252 4.602 4.350 0.000 0.000 0.282 86 E C -0.380 175.927 176.600 -0.488 0.000 1.104 86 E CA -0.760 55.176 56.400 -0.772 0.000 0.876 86 E CB 0.674 30.127 29.700 -0.412 0.000 1.055 86 E HN 0.406 nan 8.360 nan 0.000 0.401 87 I N 3.998 124.263 120.570 -0.508 0.000 2.872 87 I HA -0.170 4.000 4.170 0.000 0.000 0.291 87 I C 1.075 177.022 176.117 -0.284 0.000 1.216 87 I CA 0.505 61.605 61.300 -0.334 0.000 1.424 87 I CB 0.923 38.749 38.000 -0.290 0.000 1.351 87 I HN 0.469 nan 8.210 nan 0.000 0.592 88 V N 3.316 123.077 119.914 -0.255 0.000 3.137 88 V HA 0.211 4.331 4.120 0.000 0.000 0.236 88 V C 0.328 176.283 176.094 -0.232 0.000 1.260 88 V CA 0.283 62.456 62.300 -0.210 0.000 1.244 88 V CB 0.148 31.859 31.823 -0.188 0.000 1.016 88 V HN 0.732 nan 8.190 nan 0.000 0.477 89 K N 0.343 120.546 120.400 -0.328 0.000 2.502 89 K HA 0.591 4.911 4.320 0.000 0.000 0.257 89 K C -1.835 174.416 176.600 -0.581 0.000 0.938 89 K CA -0.628 55.397 56.287 -0.437 0.000 0.819 89 K CB 2.462 34.640 32.500 -0.537 0.000 1.333 89 K HN 0.125 nan 8.250 nan 0.000 0.434 90 I N 4.480 124.764 120.570 -0.476 0.000 2.354 90 I HA 0.271 4.441 4.170 0.000 0.000 0.286 90 I C -0.657 175.231 176.117 -0.381 0.000 1.007 90 I CA -0.823 60.234 61.300 -0.405 0.000 1.167 90 I CB 0.633 38.478 38.000 -0.258 0.000 1.320 90 I HN 0.436 nan 8.210 nan 0.000 0.458 91 F N 3.994 123.891 119.950 -0.088 0.000 2.471 91 F HA 0.116 4.643 4.527 0.000 0.000 0.353 91 F C 1.084 176.856 175.800 -0.046 0.000 1.113 91 F CA -0.337 57.634 58.000 -0.047 0.000 1.262 91 F CB 0.111 39.094 39.000 -0.028 0.000 1.146 91 F HN 0.469 nan 8.300 nan 0.000 0.578 92 N N 5.062 123.864 118.700 0.171 0.000 2.411 92 N HA 0.013 4.753 4.740 0.000 0.000 0.261 92 N C -1.682 173.847 175.510 0.032 0.000 1.248 92 N CA -1.373 51.720 53.050 0.072 0.000 0.885 92 N CB 0.541 39.067 38.487 0.065 0.000 1.062 92 N HN 0.214 nan 8.380 nan 0.000 0.471 93 P HA -0.067 nan 4.420 nan 0.000 0.239 93 P C -0.144 177.116 177.300 -0.066 0.000 1.184 93 P CA 1.109 64.127 63.100 -0.136 0.000 0.760 93 P CB 0.243 31.638 31.700 -0.508 0.000 0.884 94 K N -1.411 118.973 120.400 -0.026 0.000 2.391 94 K HA 0.129 4.449 4.320 0.000 0.000 0.197 94 K C 0.245 176.847 176.600 0.004 0.000 1.087 94 K CA -0.146 56.141 56.287 -0.000 0.000 1.012 94 K CB 0.301 32.811 32.500 0.016 0.000 0.925 94 K HN 0.059 nan 8.250 nan 0.000 0.547 95 N N 2.306 121.011 118.700 0.009 0.000 2.479 95 N HA 0.054 4.794 4.740 0.000 0.000 0.285 95 N C -0.632 174.864 175.510 -0.023 0.000 1.075 95 N CA -0.134 52.918 53.050 0.004 0.000 0.967 95 N CB 1.319 39.824 38.487 0.029 0.000 1.137 95 N HN 0.146 nan 8.380 nan 0.000 0.472 96 E N 1.771 121.947 120.200 -0.041 0.000 2.342 96 E HA 0.406 4.756 4.350 0.000 0.000 0.257 96 E C -0.681 175.847 176.600 -0.120 0.000 1.150 96 E CA -0.335 56.022 56.400 -0.071 0.000 0.926 96 E CB 0.734 30.398 29.700 -0.060 0.000 1.074 96 E HN 0.437 nan 8.360 nan 0.000 0.449 97 I N 1.409 121.875 120.570 -0.174 0.000 2.647 97 I HA 0.270 4.440 4.170 0.000 0.000 0.295 97 I C -1.139 174.849 176.117 -0.216 0.000 1.078 97 I CA -0.985 60.157 61.300 -0.263 0.000 1.048 97 I CB 2.325 40.032 38.000 -0.488 0.000 1.239 97 I HN 0.243 nan 8.210 nan 0.000 0.421 98 V N 6.048 125.835 119.914 -0.211 0.000 2.670 98 V HA 0.247 4.367 4.120 0.000 0.000 0.258 98 V C -0.097 175.868 176.094 -0.214 0.000 0.906 98 V CA -0.483 61.706 62.300 -0.185 0.000 0.887 98 V CB 0.821 32.565 31.823 -0.131 0.000 1.059 98 V HN 0.629 nan 8.190 nan 0.000 0.484 99 I N -1.044 119.338 120.570 -0.313 0.000 2.556 99 I HA 0.667 4.837 4.170 0.000 0.000 0.284 99 I C -0.415 175.556 176.117 -0.243 0.000 1.114 99 I CA 0.944 62.009 61.300 -0.392 0.000 1.418 99 I CB 0.866 38.343 38.000 -0.871 0.000 1.394 99 I HN 0.375 nan 8.210 nan 0.000 0.552 100 D N 4.065 124.369 120.400 -0.161 0.000 2.652 100 D HA 0.538 5.178 4.640 0.000 0.000 0.285 100 D C -1.310 174.992 176.300 0.002 0.000 1.173 100 D CA -0.152 53.782 54.000 -0.109 0.000 0.981 100 D CB 2.283 42.972 40.800 -0.184 0.000 1.440 100 D HN 0.642 nan 8.370 nan 0.000 0.485 101 Y N -1.026 119.230 120.300 -0.073 0.000 2.889 101 Y HA 0.720 5.270 4.550 -0.000 0.000 0.317 101 Y C -1.264 174.618 175.900 -0.030 0.000 1.414 101 Y CA -1.085 56.988 58.100 -0.045 0.000 1.091 101 Y CB 1.259 39.699 38.460 -0.033 0.000 1.358 101 Y HN 0.221 nan 8.280 nan 0.000 0.487 102 K N 0.143 120.664 120.400 0.203 0.000 2.589 102 K HA 0.277 4.597 4.320 0.000 0.000 0.253 102 K C -0.625 176.084 176.600 0.182 0.000 0.974 102 K CA -0.349 56.003 56.287 0.109 0.000 0.835 102 K CB 1.697 34.215 32.500 0.030 0.000 1.272 102 K HN 0.820 nan 8.250 nan 0.000 0.444 103 E N 3.408 123.717 120.200 0.182 0.000 2.333 103 E HA -0.064 4.286 4.350 0.000 0.000 0.198 103 E C 0.333 176.975 176.600 0.069 0.000 1.007 103 E CA 0.891 57.365 56.400 0.124 0.000 0.845 103 E CB -0.417 29.347 29.700 0.106 0.000 0.766 103 E HN 0.536 nan 8.360 nan 0.000 0.507 104 I N 0.000 120.604 120.570 0.057 0.000 2.984 104 I HA 0.000 4.170 4.170 0.000 0.000 0.288 104 I CA 0.000 61.322 61.300 0.036 0.000 1.566 104 I CB 0.000 38.022 38.000 0.036 0.000 1.214 104 I HN 0.000 nan 8.210 nan 0.000 0.494