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 1t13_1_B DATA FIRST_RESID 12 DATA SEQUENCE SFKIAFIQAR WHADIVDEAR KSFVAELAAK TGGSVEVEIF DVPGAYEIPL DATA SEQUENCE HAKTLARTGR YAAIVGAAFV IDGGIYRHDF VATAVINGMM QVQLETEVPV DATA SEQUENCE LSVVLTPHHS KEHHDFFHAH FKVKGVEAAH AALQIVSERS RIAA 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.611 174.600 0.018 0.000 1.055 12 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 12 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 13 F N 1.055 121.022 119.950 0.029 0.000 2.692 13 F HA 0.773 5.300 4.527 -0.000 0.000 0.320 13 F C -0.713 175.132 175.800 0.075 0.000 1.123 13 F CA -1.263 56.761 58.000 0.041 0.000 0.961 13 F CB 0.743 39.772 39.000 0.048 0.000 1.383 13 F HN 0.206 nan 8.300 nan 0.000 0.483 14 K N 1.451 122.074 120.400 0.372 0.000 2.130 14 K HA 0.695 5.015 4.320 -0.000 0.000 0.268 14 K C -1.208 175.751 176.600 0.599 0.000 0.983 14 K CA -0.522 55.974 56.287 0.347 0.000 0.893 14 K CB 1.897 34.479 32.500 0.135 0.000 1.066 14 K HN 0.586 nan 8.250 nan 0.000 0.450 15 I N 1.957 122.885 120.570 0.596 0.000 2.466 15 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 15 I C -0.593 175.795 176.117 0.453 0.000 1.026 15 I CA -0.895 60.744 61.300 0.565 0.000 1.078 15 I CB 2.038 40.387 38.000 0.581 0.000 1.249 15 I HN 0.623 nan 8.210 nan 0.000 0.429 16 A N 6.605 129.474 122.820 0.081 0.000 2.252 16 A HA 0.478 4.798 4.320 -0.000 0.000 0.309 16 A C -1.019 176.607 177.584 0.069 0.000 1.285 16 A CA -0.164 51.764 52.037 -0.182 0.000 0.900 16 A CB 0.047 18.377 19.000 -1.117 0.000 1.157 16 A HN 0.594 nan 8.150 nan 0.000 0.536 17 F N 4.353 124.384 119.950 0.136 0.000 2.334 17 F HA 0.510 5.037 4.527 -0.000 0.000 0.367 17 F C -0.191 175.683 175.800 0.125 0.000 1.115 17 F CA -0.650 57.363 58.000 0.022 0.000 1.116 17 F CB 0.581 39.569 39.000 -0.021 0.000 1.230 17 F HN 0.457 nan 8.300 nan 0.000 0.484 18 I N 6.278 126.789 120.570 -0.099 0.000 2.325 18 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 18 I C -0.540 175.556 176.117 -0.036 0.000 1.019 18 I CA -0.422 60.899 61.300 0.036 0.000 1.302 18 I CB 1.026 38.997 38.000 -0.048 0.000 1.401 18 I HN 0.535 nan 8.210 nan 0.000 0.485 19 Q N 6.113 126.006 119.800 0.154 0.000 2.333 19 Q HA 0.764 5.104 4.340 -0.000 0.000 0.268 19 Q C -0.937 175.149 176.000 0.142 0.000 1.007 19 Q CA -0.936 54.973 55.803 0.178 0.000 0.810 19 Q CB 2.155 31.091 28.738 0.330 0.000 1.264 19 Q HN 0.688 nan 8.270 nan 0.000 0.452 20 A N 2.857 125.761 122.820 0.140 0.000 2.366 20 A HA 0.272 4.592 4.320 -0.000 0.000 0.249 20 A C 0.586 178.296 177.584 0.210 0.000 1.084 20 A CA -0.528 51.605 52.037 0.161 0.000 0.794 20 A CB 0.422 19.527 19.000 0.174 0.000 1.034 20 A HN 0.828 nan 8.150 nan 0.000 0.491 21 R N -0.233 120.405 120.500 0.230 0.000 2.290 21 R HA 0.010 4.349 4.340 -0.000 0.000 0.197 21 R C -0.739 175.684 176.300 0.204 0.000 0.913 21 R CA -0.101 56.112 56.100 0.188 0.000 1.040 21 R CB -0.159 30.212 30.300 0.119 0.000 0.992 21 R HN 0.756 nan 8.270 nan 0.000 0.500 22 W N 3.208 124.528 121.300 0.033 0.000 2.322 22 W HA 0.035 4.695 4.660 -0.000 0.000 0.328 22 W C 0.701 177.236 176.519 0.026 0.000 1.395 22 W CA 0.919 58.225 57.345 -0.065 0.000 1.267 22 W CB 0.004 29.449 29.460 -0.025 0.000 1.259 22 W HN 0.305 nan 8.180 nan 0.000 0.560 23 H N 1.026 120.242 119.070 0.243 0.000 2.839 23 H HA -0.236 4.320 4.556 -0.000 0.000 0.298 23 H C 1.417 176.818 175.328 0.122 0.000 1.224 23 H CA 0.727 56.896 56.048 0.202 0.000 1.144 23 H CB -1.619 28.344 29.762 0.335 0.000 1.372 23 H HN 0.614 nan 8.280 nan 0.000 0.408 24 A N 1.075 123.997 122.820 0.171 0.000 1.903 24 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 24 A C 2.250 179.904 177.584 0.116 0.000 1.191 24 A CA 2.447 54.567 52.037 0.139 0.000 0.638 24 A CB -0.516 18.544 19.000 0.101 0.000 0.823 24 A HN 0.699 nan 8.150 nan 0.000 0.451 25 D N -0.034 120.453 120.400 0.145 0.000 2.191 25 D HA -0.230 4.410 4.640 -0.000 0.000 0.195 25 D C 1.489 177.854 176.300 0.108 0.000 1.003 25 D CA 2.029 56.147 54.000 0.197 0.000 0.867 25 D CB -0.438 40.568 40.800 0.344 0.000 0.926 25 D HN 0.576 nan 8.370 nan 0.000 0.450 26 I N -0.266 120.259 120.570 -0.075 0.000 2.628 26 I HA -0.098 4.072 4.170 -0.000 0.000 0.255 26 I C 2.296 178.169 176.117 -0.405 0.000 1.119 26 I CA 0.135 61.164 61.300 -0.451 0.000 1.448 26 I CB 0.003 37.452 38.000 -0.918 0.000 1.133 26 I HN -0.036 nan 8.210 nan 0.000 0.438 27 V N 1.112 120.953 119.914 -0.120 0.000 2.255 27 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 27 V C 2.119 178.350 176.094 0.227 0.000 1.051 27 V CA 2.167 64.598 62.300 0.218 0.000 1.018 27 V CB -0.675 31.305 31.823 0.262 0.000 0.641 27 V HN 0.381 nan 8.190 nan 0.000 0.445 28 D N -0.365 120.111 120.400 0.128 0.000 2.157 28 D HA -0.229 4.411 4.640 -0.000 0.000 0.191 28 D C 2.197 178.524 176.300 0.046 0.000 1.004 28 D CA 1.598 55.651 54.000 0.087 0.000 0.854 28 D CB -0.273 40.566 40.800 0.065 0.000 0.936 28 D HN 0.397 nan 8.370 nan 0.000 0.446 29 E N 0.142 120.333 120.200 -0.014 0.000 2.097 29 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 29 E C 1.910 178.534 176.600 0.039 0.000 1.000 29 E CA 1.352 57.698 56.400 -0.090 0.000 0.804 29 E CB -0.430 29.071 29.700 -0.332 0.000 0.740 29 E HN 0.281 nan 8.360 nan 0.000 0.454 30 A N 0.406 123.351 122.820 0.208 0.000 1.968 30 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 30 A C 2.173 179.833 177.584 0.127 0.000 1.169 30 A CA 1.376 53.519 52.037 0.177 0.000 0.638 30 A CB -0.370 18.736 19.000 0.177 0.000 0.812 30 A HN 0.090 nan 8.150 nan 0.000 0.446 31 R N 0.438 120.974 120.500 0.060 0.000 2.073 31 R HA -0.071 4.269 4.340 -0.000 0.000 0.229 31 R C 1.772 177.919 176.300 -0.255 0.000 1.120 31 R CA 1.637 57.501 56.100 -0.394 0.000 0.967 31 R CB -0.341 29.752 30.300 -0.345 0.000 0.862 31 R HN 0.535 nan 8.270 nan 0.000 0.436 32 K N 0.533 120.874 120.400 -0.098 0.000 2.026 32 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 32 K C 2.105 178.682 176.600 -0.039 0.000 1.048 32 K CA 1.959 58.207 56.287 -0.065 0.000 0.929 32 K CB -0.181 32.297 32.500 -0.037 0.000 0.713 32 K HN 0.295 nan 8.250 nan 0.000 0.439 33 S N 0.834 116.526 115.700 -0.013 0.000 2.419 33 S HA -0.162 4.308 4.470 -0.000 0.000 0.233 33 S C 1.873 176.493 174.600 0.032 0.000 1.016 33 S CA 0.717 58.916 58.200 -0.002 0.000 0.974 33 S CB -0.530 62.664 63.200 -0.010 0.000 0.786 33 S HN 0.278 nan 8.310 nan 0.000 0.492 34 F N 2.753 122.635 119.950 -0.113 0.000 2.039 34 F HA -0.039 4.488 4.527 -0.000 0.000 0.294 34 F C 2.369 178.112 175.800 -0.094 0.000 1.130 34 F CA 1.441 59.391 58.000 -0.083 0.000 1.189 34 F CB -0.759 38.153 39.000 -0.148 0.000 0.983 34 F HN 0.032 nan 8.300 nan 0.000 0.471 35 V N 0.900 120.823 119.914 0.015 0.000 2.278 35 V HA -0.398 3.722 4.120 -0.000 0.000 0.251 35 V C 2.727 178.762 176.094 -0.099 0.000 1.062 35 V CA 2.076 64.338 62.300 -0.063 0.000 1.038 35 V CB -1.733 30.058 31.823 -0.054 0.000 0.646 35 V HN 0.545 nan 8.190 nan 0.000 0.447 36 A N -0.788 121.990 122.820 -0.070 0.000 1.865 36 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 36 A C 2.259 179.796 177.584 -0.078 0.000 1.191 36 A CA 1.977 53.977 52.037 -0.062 0.000 0.623 36 A CB -0.559 18.416 19.000 -0.042 0.000 0.826 36 A HN 0.529 nan 8.150 nan 0.000 0.444 37 E N -0.105 120.040 120.200 -0.090 0.000 2.038 37 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 37 E C 2.147 178.673 176.600 -0.125 0.000 1.000 37 E CA 1.225 57.577 56.400 -0.079 0.000 0.803 37 E CB -0.457 29.213 29.700 -0.051 0.000 0.750 37 E HN 0.658 nan 8.360 nan 0.000 0.448 38 L N 0.326 121.407 121.223 -0.237 0.000 2.042 38 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 38 L C 2.610 179.383 176.870 -0.162 0.000 1.076 38 L CA 1.235 55.930 54.840 -0.242 0.000 0.749 38 L CB -0.611 41.233 42.059 -0.358 0.000 0.893 38 L HN 0.087 nan 8.230 nan 0.000 0.432 39 A N -0.011 122.729 122.820 -0.134 0.000 1.908 39 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 39 A C 2.509 180.044 177.584 -0.080 0.000 1.181 39 A CA 1.973 53.953 52.037 -0.095 0.000 0.627 39 A CB -0.662 18.294 19.000 -0.073 0.000 0.818 39 A HN 0.441 nan 8.150 nan 0.000 0.445 40 A N -0.552 122.224 122.820 -0.074 0.000 1.841 40 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 40 A C 2.096 179.643 177.584 -0.062 0.000 1.195 40 A CA 1.658 53.662 52.037 -0.056 0.000 0.611 40 A CB -0.350 18.626 19.000 -0.040 0.000 0.835 40 A HN 0.322 nan 8.150 nan 0.000 0.443 41 K N -0.218 120.138 120.400 -0.074 0.000 2.148 41 K HA -0.069 4.250 4.320 -0.000 0.000 0.204 41 K C 1.710 178.256 176.600 -0.090 0.000 1.050 41 K CA 1.747 57.983 56.287 -0.084 0.000 0.942 41 K CB -0.611 31.825 32.500 -0.107 0.000 0.724 41 K HN 0.693 nan 8.250 nan 0.000 0.446 42 T N -2.991 111.498 114.554 -0.107 0.000 3.134 42 T HA 0.233 4.583 4.350 -0.000 0.000 0.260 42 T C 1.081 175.721 174.700 -0.100 0.000 1.027 42 T CA 0.369 62.399 62.100 -0.117 0.000 0.913 42 T CB 0.206 68.967 68.868 -0.178 0.000 1.046 42 T HN 0.251 nan 8.240 nan 0.000 0.553 43 G N 0.992 109.744 108.800 -0.081 0.000 2.402 43 G HA2 0.038 3.998 3.960 -0.000 0.000 0.300 43 G HA3 0.038 3.998 3.960 -0.000 0.000 0.300 43 G C 1.193 176.052 174.900 -0.068 0.000 0.987 43 G CA 0.576 45.637 45.100 -0.065 0.000 0.881 43 G HN 1.829 nan 8.290 nan 0.000 0.512 44 G N -1.664 107.086 108.800 -0.084 0.000 2.217 44 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.246 44 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.246 44 G C 1.644 176.485 174.900 -0.097 0.000 0.990 44 G CA 1.596 46.649 45.100 -0.079 0.000 0.627 44 G HN 2.034 nan 8.290 nan 0.000 0.522 45 S N -0.535 115.095 115.700 -0.116 0.000 2.359 45 S HA 0.018 4.488 4.470 -0.000 0.000 0.223 45 S C 1.348 175.819 174.600 -0.215 0.000 1.039 45 S CA 1.858 59.975 58.200 -0.139 0.000 1.042 45 S CB -0.216 62.900 63.200 -0.141 0.000 0.915 45 S HN 1.010 nan 8.310 nan 0.000 0.439 46 V N 3.087 122.816 119.914 -0.309 0.000 2.432 46 V HA 0.329 4.449 4.120 -0.000 0.000 0.271 46 V C 0.006 175.974 176.094 -0.210 0.000 1.046 46 V CA -0.325 61.703 62.300 -0.454 0.000 0.945 46 V CB 1.070 32.495 31.823 -0.663 0.000 0.992 46 V HN 0.448 nan 8.190 nan 0.000 0.471 47 E N 3.579 123.713 120.200 -0.111 0.000 2.216 47 E HA 0.502 4.852 4.350 -0.000 0.000 0.279 47 E C -1.176 175.501 176.600 0.128 0.000 0.997 47 E CA -0.567 55.840 56.400 0.013 0.000 0.817 47 E CB 2.354 32.079 29.700 0.042 0.000 1.096 47 E HN 0.416 nan 8.360 nan 0.000 0.393 48 V N 3.268 123.272 119.914 0.150 0.000 2.378 48 V HA 0.161 4.281 4.120 -0.000 0.000 0.288 48 V C -0.297 175.934 176.094 0.228 0.000 1.016 48 V CA -0.631 61.828 62.300 0.264 0.000 0.840 48 V CB 1.362 33.351 31.823 0.276 0.000 0.994 48 V HN 0.628 nan 8.190 nan 0.000 0.431 49 E N 4.171 124.560 120.200 0.315 0.000 2.146 49 E HA 0.433 4.783 4.350 -0.000 0.000 0.282 49 E C -0.956 175.734 176.600 0.151 0.000 0.989 49 E CA -0.754 55.764 56.400 0.198 0.000 0.799 49 E CB 1.813 31.728 29.700 0.358 0.000 1.088 49 E HN 0.440 nan 8.360 nan 0.000 0.397 50 I N 3.593 124.141 120.570 -0.038 0.000 2.395 50 I HA 0.148 4.318 4.170 -0.000 0.000 0.289 50 I C -0.593 175.404 176.117 -0.199 0.000 1.023 50 I CA 0.090 61.414 61.300 0.040 0.000 1.350 50 I CB 0.097 38.109 38.000 0.020 0.000 1.409 50 I HN 0.370 nan 8.210 nan 0.000 0.507 51 F N 4.215 124.262 119.950 0.162 0.000 2.460 51 F HA 0.364 4.891 4.527 -0.000 0.000 0.341 51 F C 0.258 176.124 175.800 0.110 0.000 1.130 51 F CA -1.021 57.072 58.000 0.154 0.000 0.962 51 F CB 0.976 40.104 39.000 0.215 0.000 1.171 51 F HN 0.339 nan 8.300 nan 0.000 0.436 52 D N 2.027 122.547 120.400 0.199 0.000 2.341 52 D HA 0.534 5.174 4.640 -0.000 0.000 0.245 52 D C -0.743 175.582 176.300 0.041 0.000 1.106 52 D CA 0.366 54.437 54.000 0.119 0.000 0.905 52 D CB 1.639 42.490 40.800 0.084 0.000 1.202 52 D HN 0.198 nan 8.370 nan 0.000 0.426 53 V N 3.637 123.559 119.914 0.013 0.000 2.891 53 V HA 0.157 4.277 4.120 -0.000 0.000 0.304 53 V C -1.803 174.317 176.094 0.042 0.000 1.171 53 V CA -1.367 60.892 62.300 -0.068 0.000 0.943 53 V CB 2.369 34.091 31.823 -0.169 0.000 1.037 53 V HN 0.388 nan 8.190 nan 0.000 0.427 54 P HA -0.042 nan 4.420 nan 0.000 0.211 54 P C 0.462 177.924 177.300 0.270 0.000 1.181 54 P CA 1.797 64.989 63.100 0.154 0.000 0.929 54 P CB 0.210 31.990 31.700 0.133 0.000 0.789 55 G N -3.772 105.131 108.800 0.170 0.000 2.680 55 G HA2 0.476 4.436 3.960 -0.000 0.000 0.290 55 G HA3 0.476 4.436 3.960 -0.000 0.000 0.290 55 G C 0.573 175.486 174.900 0.022 0.000 1.355 55 G CA 0.009 45.158 45.100 0.081 0.000 0.903 55 G HN 0.146 nan 8.290 nan 0.000 0.474 56 A N -0.602 122.202 122.820 -0.028 0.000 1.997 56 A HA -0.162 4.158 4.320 -0.000 0.000 0.221 56 A C 1.954 179.559 177.584 0.035 0.000 1.172 56 A CA 2.220 54.258 52.037 0.002 0.000 0.645 56 A CB -0.741 18.251 19.000 -0.012 0.000 0.813 56 A HN 0.802 nan 8.150 nan 0.000 0.454 57 Y N 0.531 120.765 120.300 -0.110 0.000 2.274 57 Y HA -0.126 4.424 4.550 -0.000 0.000 0.290 57 Y C 1.898 177.763 175.900 -0.059 0.000 1.145 57 Y CA 1.956 60.005 58.100 -0.085 0.000 1.203 57 Y CB -0.113 38.290 38.460 -0.095 0.000 0.984 57 Y HN 0.384 nan 8.280 nan 0.000 0.533 58 E N -0.354 119.858 120.200 0.020 0.000 2.482 58 E HA -0.019 4.331 4.350 -0.000 0.000 0.196 58 E C 2.016 178.565 176.600 -0.086 0.000 1.047 58 E CA 0.455 56.825 56.400 -0.049 0.000 0.869 58 E CB -0.256 29.424 29.700 -0.033 0.000 0.836 58 E HN 0.529 nan 8.360 nan 0.000 0.520 59 I N 0.830 121.352 120.570 -0.080 0.000 2.163 59 I HA -0.159 4.011 4.170 -0.000 0.000 0.240 59 I C -0.832 175.241 176.117 -0.073 0.000 1.081 59 I CA 0.836 62.093 61.300 -0.072 0.000 1.353 59 I CB -1.168 36.786 38.000 -0.076 0.000 1.054 59 I HN 0.089 nan 8.210 nan 0.000 0.407 60 P HA -0.251 nan 4.420 nan 0.000 0.214 60 P C 1.831 179.074 177.300 -0.095 0.000 1.172 60 P CA 1.457 64.487 63.100 -0.118 0.000 0.925 60 P CB -0.074 31.528 31.700 -0.164 0.000 0.793 61 L N -1.421 119.743 121.223 -0.098 0.000 2.013 61 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 61 L C 2.307 179.163 176.870 -0.024 0.000 1.073 61 L CA 2.102 56.905 54.840 -0.062 0.000 0.753 61 L CB -1.692 40.335 42.059 -0.054 0.000 0.890 61 L HN -0.003 nan 8.230 nan 0.000 0.432 62 H N -0.482 118.514 119.070 -0.124 0.000 2.319 62 H HA -0.115 4.441 4.556 0.000 0.000 0.299 62 H C 2.160 177.365 175.328 -0.205 0.000 1.092 62 H CA 1.909 57.867 56.048 -0.150 0.000 1.302 62 H CB -0.408 29.272 29.762 -0.138 0.000 1.373 62 H HN 0.504 nan 8.280 nan 0.000 0.497 63 A N 0.780 123.553 122.820 -0.079 0.000 1.873 63 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 63 A C 2.299 179.792 177.584 -0.153 0.000 1.193 63 A CA 2.218 54.163 52.037 -0.154 0.000 0.629 63 A CB -0.754 18.172 19.000 -0.123 0.000 0.826 63 A HN 0.501 nan 8.150 nan 0.000 0.447 64 K N -1.277 119.055 120.400 -0.113 0.000 2.001 64 K HA -0.180 4.140 4.320 -0.000 0.000 0.214 64 K C 2.149 178.687 176.600 -0.103 0.000 1.050 64 K CA 2.122 58.354 56.287 -0.092 0.000 0.934 64 K CB -0.590 31.865 32.500 -0.075 0.000 0.718 64 K HN 0.450 nan 8.250 nan 0.000 0.443 65 T N 2.043 116.521 114.554 -0.126 0.000 2.624 65 T HA -0.210 4.139 4.350 -0.000 0.000 0.268 65 T C 1.843 176.454 174.700 -0.147 0.000 1.041 65 T CA 1.988 64.005 62.100 -0.137 0.000 1.159 65 T CB -0.289 68.466 68.868 -0.187 0.000 0.863 65 T HN 0.186 nan 8.240 nan 0.000 0.434 66 L N 0.583 121.656 121.223 -0.251 0.000 2.017 66 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 66 L C 3.065 179.933 176.870 -0.004 0.000 1.073 66 L CA 1.247 55.958 54.840 -0.215 0.000 0.745 66 L CB -0.726 40.977 42.059 -0.592 0.000 0.894 66 L HN 0.245 nan 8.230 nan 0.000 0.432 67 A N 0.029 122.816 122.820 -0.055 0.000 1.908 67 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 67 A C 2.336 179.939 177.584 0.032 0.000 1.181 67 A CA 1.471 53.520 52.037 0.020 0.000 0.627 67 A CB -0.507 18.476 19.000 -0.028 0.000 0.818 67 A HN 0.324 nan 8.150 nan 0.000 0.445 68 R N -0.305 120.192 120.500 -0.004 0.000 2.285 68 R HA -0.070 4.270 4.340 -0.000 0.000 0.213 68 R C 2.006 178.311 176.300 0.008 0.000 1.068 68 R CA 1.440 57.537 56.100 -0.005 0.000 1.004 68 R CB -0.648 29.639 30.300 -0.022 0.000 0.873 68 R HN 0.798 nan 8.270 nan 0.000 0.467 69 T N -3.136 111.438 114.554 0.033 0.000 3.085 69 T HA 0.043 4.393 4.350 -0.000 0.000 0.263 69 T C 1.587 176.290 174.700 0.005 0.000 1.127 69 T CA 0.845 62.964 62.100 0.030 0.000 1.103 69 T CB 0.156 69.069 68.868 0.075 0.000 0.921 69 T HN 0.382 nan 8.240 nan 0.000 0.510 70 G N 1.867 110.679 108.800 0.019 0.000 2.189 70 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.267 70 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.267 70 G C 1.102 175.966 174.900 -0.061 0.000 0.975 70 G CA 0.564 45.661 45.100 -0.006 0.000 0.644 70 G HN 0.584 nan 8.290 nan 0.000 0.537 71 R N -1.081 119.323 120.500 -0.161 0.000 2.148 71 R HA 0.119 4.459 4.340 -0.000 0.000 0.227 71 R C 0.355 176.301 176.300 -0.590 0.000 1.103 71 R CA 1.079 56.903 56.100 -0.461 0.000 0.983 71 R CB -0.030 29.781 30.300 -0.814 0.000 0.874 71 R HN 0.538 nan 8.270 nan 0.000 0.451 72 Y N -1.506 118.831 120.300 0.061 0.000 2.409 72 Y HA 0.404 4.954 4.550 -0.000 0.000 0.339 72 Y C 0.891 176.824 175.900 0.055 0.000 1.033 72 Y CA -0.834 57.321 58.100 0.092 0.000 1.094 72 Y CB 1.467 39.980 38.460 0.090 0.000 1.210 72 Y HN -0.180 nan 8.280 nan 0.000 0.456 73 A N 1.993 124.943 122.820 0.218 0.000 1.970 73 A HA 0.505 4.825 4.320 -0.000 0.000 0.216 73 A C 0.863 178.443 177.584 -0.007 0.000 1.170 73 A CA 1.279 53.312 52.037 -0.008 0.000 0.645 73 A CB -0.229 18.571 19.000 -0.332 0.000 0.816 73 A HN 0.815 nan 8.150 nan 0.000 0.447 74 A N -1.429 121.467 122.820 0.126 0.000 2.610 74 A HA 0.700 5.020 4.320 -0.000 0.000 0.291 74 A C -1.211 176.442 177.584 0.115 0.000 1.086 74 A CA -0.474 51.619 52.037 0.095 0.000 0.677 74 A CB 0.721 19.779 19.000 0.098 0.000 1.278 74 A HN 0.240 nan 8.150 nan 0.000 0.414 75 I N 0.467 121.047 120.570 0.017 0.000 2.647 75 I HA 0.562 4.732 4.170 -0.000 0.000 0.295 75 I C -1.057 174.978 176.117 -0.136 0.000 1.078 75 I CA -1.115 60.137 61.300 -0.080 0.000 1.048 75 I CB 2.301 40.211 38.000 -0.150 0.000 1.239 75 I HN 0.341 nan 8.210 nan 0.000 0.421 76 V N 3.359 123.109 119.914 -0.273 0.000 2.487 76 V HA 0.596 4.716 4.120 -0.000 0.000 0.298 76 V C 0.323 176.046 176.094 -0.618 0.000 1.028 76 V CA -0.559 61.442 62.300 -0.499 0.000 0.860 76 V CB 1.699 32.997 31.823 -0.875 0.000 0.991 76 V HN 0.909 nan 8.190 nan 0.000 0.427 77 G N 3.073 111.608 108.800 -0.441 0.000 2.335 77 G HA2 0.669 4.629 3.960 -0.000 0.000 0.314 77 G HA3 0.669 4.629 3.960 -0.000 0.000 0.314 77 G C -0.376 174.308 174.900 -0.360 0.000 1.129 77 G CA -0.203 44.693 45.100 -0.340 0.000 0.912 77 G HN 1.107 nan 8.290 nan 0.000 0.443 78 A N 1.410 124.032 122.820 -0.329 0.000 2.319 78 A HA 0.972 5.292 4.320 -0.000 0.000 0.310 78 A C -0.045 177.579 177.584 0.067 0.000 1.152 78 A CA -0.086 51.862 52.037 -0.149 0.000 0.783 78 A CB 1.467 20.388 19.000 -0.131 0.000 1.184 78 A HN 2.099 nan 8.150 nan 0.000 0.474 79 A N 1.557 124.482 122.820 0.176 0.000 2.605 79 A HA 0.681 5.001 4.320 -0.000 0.000 0.294 79 A C -1.611 176.251 177.584 0.464 0.000 1.062 79 A CA -0.373 51.831 52.037 0.278 0.000 0.682 79 A CB 0.689 19.780 19.000 0.152 0.000 1.278 79 A HN 1.335 nan 8.150 nan 0.000 0.410 80 F N 2.396 122.503 119.950 0.261 0.000 2.311 80 F HA 0.527 5.054 4.527 -0.000 0.000 0.371 80 F C -0.696 175.178 175.800 0.124 0.000 1.083 80 F CA -0.695 57.420 58.000 0.191 0.000 1.113 80 F CB 1.085 40.078 39.000 -0.012 0.000 1.349 80 F HN 0.346 nan 8.300 nan 0.000 0.470 81 V N 7.913 127.834 119.914 0.012 0.000 2.318 81 V HA 0.306 4.426 4.120 -0.000 0.000 0.271 81 V C 0.200 176.152 176.094 -0.236 0.000 1.030 81 V CA -0.424 61.823 62.300 -0.087 0.000 0.844 81 V CB 0.703 32.504 31.823 -0.036 0.000 1.015 81 V HN 0.608 nan 8.190 nan 0.000 0.460 82 I N 0.412 120.764 120.570 -0.363 0.000 2.957 82 I HA 0.703 4.873 4.170 -0.000 0.000 0.310 82 I C -0.520 175.283 176.117 -0.523 0.000 1.063 82 I CA -0.832 60.137 61.300 -0.552 0.000 1.033 82 I CB 2.199 39.696 38.000 -0.838 0.000 1.230 82 I HN 0.328 nan 8.210 nan 0.000 0.447 83 D N 3.209 123.063 120.400 -0.909 0.000 2.365 83 D HA 0.274 4.914 4.640 -0.000 0.000 0.237 83 D C 0.909 177.005 176.300 -0.340 0.000 1.190 83 D CA -0.157 53.322 54.000 -0.869 0.000 0.867 83 D CB 1.496 41.682 40.800 -1.023 0.000 1.050 83 D HN 0.822 nan 8.370 nan 0.000 0.491 84 G N 2.100 110.818 108.800 -0.138 0.000 3.026 84 G HA2 0.264 4.224 3.960 -0.000 0.000 0.208 84 G HA3 0.264 4.224 3.960 -0.000 0.000 0.208 84 G C 1.160 176.045 174.900 -0.026 0.000 1.169 84 G CA 0.201 45.291 45.100 -0.017 0.000 0.788 84 G HN 0.846 nan 8.290 nan 0.000 0.533 85 G N -0.289 108.472 108.800 -0.066 0.000 2.199 85 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.254 85 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.254 85 G C 1.126 175.972 174.900 -0.090 0.000 0.982 85 G CA 0.621 45.687 45.100 -0.058 0.000 0.632 85 G HN 0.439 nan 8.290 nan 0.000 0.529 86 I N -1.407 119.082 120.570 -0.136 0.000 3.196 86 I HA 0.306 4.476 4.170 -0.000 0.000 0.248 86 I C 1.202 177.076 176.117 -0.406 0.000 1.105 86 I CA 0.127 61.224 61.300 -0.338 0.000 1.482 86 I CB 0.063 37.755 38.000 -0.513 0.000 1.400 86 I HN 0.116 nan 8.210 nan 0.000 0.464 87 Y N 0.569 120.897 120.300 0.046 0.000 2.568 87 Y HA 0.478 5.028 4.550 0.000 0.000 0.327 87 Y C 0.205 176.153 175.900 0.081 0.000 1.163 87 Y CA -0.940 57.197 58.100 0.062 0.000 1.219 87 Y CB 0.547 39.042 38.460 0.058 0.000 1.308 87 Y HN -0.169 nan 8.280 nan 0.000 0.503 88 R N 1.806 122.492 120.500 0.312 0.000 2.234 88 R HA 0.085 4.425 4.340 -0.000 0.000 0.324 88 R C 0.554 176.993 176.300 0.232 0.000 1.054 88 R CA -0.339 55.905 56.100 0.241 0.000 0.912 88 R CB 0.344 30.754 30.300 0.183 0.000 1.030 88 R HN 0.809 nan 8.270 nan 0.000 0.455 89 H N 3.032 122.071 119.070 -0.051 0.000 2.448 89 H HA -0.093 4.463 4.556 -0.000 0.000 0.292 89 H C 0.934 176.183 175.328 -0.132 0.000 1.035 89 H CA 1.133 57.125 56.048 -0.093 0.000 1.349 89 H CB -0.135 29.547 29.762 -0.134 0.000 1.425 89 H HN 0.674 nan 8.280 nan 0.000 0.539 90 D N 1.211 121.086 120.400 -0.875 0.000 2.172 90 D HA -0.252 4.388 4.640 -0.000 0.000 0.196 90 D C 1.814 177.862 176.300 -0.421 0.000 0.999 90 D CA 0.957 54.507 54.000 -0.750 0.000 0.856 90 D CB -0.979 39.368 40.800 -0.756 0.000 0.934 90 D HN 0.391 nan 8.370 nan 0.000 0.453 91 F N 0.959 120.809 119.950 -0.167 0.000 2.095 91 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 91 F C 2.907 178.653 175.800 -0.090 0.000 1.104 91 F CA 0.884 58.819 58.000 -0.108 0.000 1.232 91 F CB -0.473 38.471 39.000 -0.094 0.000 0.987 91 F HN -0.143 nan 8.300 nan 0.000 0.475 92 V N -0.037 119.920 119.914 0.071 0.000 2.270 92 V HA -0.298 3.822 4.120 -0.000 0.000 0.245 92 V C 2.575 178.686 176.094 0.029 0.000 1.043 92 V CA 1.695 64.016 62.300 0.035 0.000 1.014 92 V CB -1.223 30.548 31.823 -0.086 0.000 0.645 92 V HN 0.377 nan 8.190 nan 0.000 0.447 93 A N -0.392 122.389 122.820 -0.065 0.000 1.896 93 A HA -0.348 3.972 4.320 -0.000 0.000 0.220 93 A C 2.378 179.929 177.584 -0.056 0.000 1.206 93 A CA 3.075 55.062 52.037 -0.084 0.000 0.647 93 A CB -1.309 17.584 19.000 -0.178 0.000 0.828 93 A HN 0.509 nan 8.150 nan 0.000 0.455 94 T N -0.011 114.504 114.554 -0.065 0.000 2.622 94 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 94 T C 2.227 176.931 174.700 0.006 0.000 1.047 94 T CA 2.112 64.191 62.100 -0.035 0.000 1.159 94 T CB -0.643 68.208 68.868 -0.028 0.000 0.863 94 T HN 0.713 nan 8.240 nan 0.000 0.422 95 A N 0.512 123.368 122.820 0.059 0.000 1.997 95 A HA -0.106 4.214 4.320 -0.000 0.000 0.221 95 A C 2.517 180.109 177.584 0.013 0.000 1.172 95 A CA 1.678 53.763 52.037 0.080 0.000 0.645 95 A CB -0.895 18.249 19.000 0.240 0.000 0.813 95 A HN 0.399 nan 8.150 nan 0.000 0.454 96 V N 0.058 119.982 119.914 0.017 0.000 2.374 96 V HA -0.120 4.000 4.120 -0.000 0.000 0.241 96 V C 2.342 178.410 176.094 -0.044 0.000 1.034 96 V CA 1.268 63.552 62.300 -0.027 0.000 1.037 96 V CB -0.487 31.332 31.823 -0.007 0.000 0.682 96 V HN 0.493 nan 8.190 nan 0.000 0.463 97 I N 1.022 121.569 120.570 -0.037 0.000 2.335 97 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 97 I C 2.067 178.159 176.117 -0.043 0.000 1.129 97 I CA 1.751 63.025 61.300 -0.044 0.000 1.402 97 I CB -1.711 36.263 38.000 -0.043 0.000 1.069 97 I HN 0.467 nan 8.210 nan 0.000 0.424 98 N N 0.455 119.133 118.700 -0.037 0.000 2.207 98 N HA -0.067 4.673 4.740 -0.000 0.000 0.182 98 N C 2.072 177.555 175.510 -0.045 0.000 1.020 98 N CA 0.912 53.942 53.050 -0.034 0.000 0.858 98 N CB -0.251 38.222 38.487 -0.023 0.000 0.991 98 N HN 0.366 nan 8.380 nan 0.000 0.427 99 G N 1.354 110.120 108.800 -0.057 0.000 2.440 99 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 99 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 99 G C 1.477 176.330 174.900 -0.078 0.000 1.154 99 G CA 0.663 45.715 45.100 -0.079 0.000 0.767 99 G HN 0.154 nan 8.290 nan 0.000 0.552 100 M N -0.620 118.935 119.600 -0.076 0.000 2.099 100 M HA 0.019 4.498 4.480 -0.000 0.000 0.262 100 M C 2.574 178.836 176.300 -0.064 0.000 1.067 100 M CA 1.603 56.856 55.300 -0.077 0.000 1.124 100 M CB -0.335 32.216 32.600 -0.082 0.000 1.353 100 M HN 0.314 nan 8.290 nan 0.000 0.410 101 M N 0.799 120.366 119.600 -0.054 0.000 2.144 101 M HA -0.248 4.232 4.480 -0.000 0.000 0.260 101 M C 2.066 178.341 176.300 -0.042 0.000 1.067 101 M CA 1.922 57.196 55.300 -0.044 0.000 1.095 101 M CB -0.688 31.889 32.600 -0.037 0.000 1.365 101 M HN 0.275 nan 8.290 nan 0.000 0.406 102 Q N -0.882 118.891 119.800 -0.045 0.000 2.119 102 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 102 Q C 1.835 177.808 176.000 -0.045 0.000 0.972 102 Q CA 1.792 57.570 55.803 -0.042 0.000 0.847 102 Q CB -0.021 28.690 28.738 -0.044 0.000 0.903 102 Q HN 0.473 nan 8.270 nan 0.000 0.433 103 V N 1.835 121.717 119.914 -0.054 0.000 2.358 103 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 103 V C 2.486 178.551 176.094 -0.048 0.000 1.047 103 V CA 2.165 64.432 62.300 -0.056 0.000 1.035 103 V CB -0.620 31.161 31.823 -0.069 0.000 0.658 103 V HN 0.574 nan 8.190 nan 0.000 0.452 104 Q N -0.338 119.434 119.800 -0.048 0.000 2.224 104 Q HA -0.123 4.217 4.340 -0.000 0.000 0.203 104 Q C 2.105 178.086 176.000 -0.033 0.000 0.970 104 Q CA 1.656 57.435 55.803 -0.040 0.000 0.865 104 Q CB -0.314 28.399 28.738 -0.040 0.000 0.922 104 Q HN 0.535 nan 8.270 nan 0.000 0.445 105 L N 0.309 121.512 121.223 -0.032 0.000 2.217 105 L HA -0.057 4.283 4.340 -0.000 0.000 0.211 105 L C 2.256 179.110 176.870 -0.026 0.000 1.107 105 L CA 0.941 55.765 54.840 -0.027 0.000 0.783 105 L CB -0.131 41.913 42.059 -0.025 0.000 0.919 105 L HN 0.363 nan 8.230 nan 0.000 0.442 106 E N -0.229 119.954 120.200 -0.029 0.000 2.011 106 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 106 E C 2.015 178.600 176.600 -0.026 0.000 0.980 106 E CA 1.703 58.087 56.400 -0.028 0.000 0.814 106 E CB -0.035 29.646 29.700 -0.032 0.000 0.775 106 E HN 0.403 nan 8.360 nan 0.000 0.454 107 T N -1.131 113.406 114.554 -0.029 0.000 3.051 107 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 107 T C 0.523 175.210 174.700 -0.021 0.000 1.127 107 T CA 0.864 62.949 62.100 -0.025 0.000 1.107 107 T CB -0.225 68.626 68.868 -0.028 0.000 0.898 107 T HN 0.248 nan 8.240 nan 0.000 0.517 108 E N -0.370 119.817 120.200 -0.023 0.000 2.586 108 E HA -0.133 4.217 4.350 -0.000 0.000 0.259 108 E C -0.991 175.596 176.600 -0.022 0.000 1.107 108 E CA 0.231 56.618 56.400 -0.022 0.000 0.754 108 E CB -1.710 27.978 29.700 -0.020 0.000 1.335 108 E HN 0.481 nan 8.360 nan 0.000 0.411 109 V N 1.653 121.554 119.914 -0.021 0.000 2.334 109 V HA 0.257 4.377 4.120 -0.000 0.000 0.281 109 V C -1.696 174.384 176.094 -0.023 0.000 1.016 109 V CA -1.540 60.751 62.300 -0.015 0.000 0.832 109 V CB 1.410 33.233 31.823 -0.000 0.000 0.999 109 V HN 0.021 nan 8.190 nan 0.000 0.439 110 P HA -0.014 nan 4.420 nan 0.000 0.260 110 P C -0.608 176.677 177.300 -0.024 0.000 1.172 110 P CA 0.429 63.515 63.100 -0.023 0.000 0.760 110 P CB 0.910 32.597 31.700 -0.022 0.000 0.773 111 V N 5.880 125.772 119.914 -0.038 0.000 2.350 111 V HA 0.230 4.350 4.120 -0.000 0.000 0.285 111 V C 0.626 176.683 176.094 -0.062 0.000 1.014 111 V CA -0.637 61.626 62.300 -0.061 0.000 0.831 111 V CB 1.132 32.908 31.823 -0.078 0.000 1.000 111 V HN 0.386 nan 8.190 nan 0.000 0.433 112 L N 3.489 124.672 121.223 -0.068 0.000 2.350 112 L HA 0.496 4.836 4.340 -0.000 0.000 0.275 112 L C 0.619 177.414 176.870 -0.125 0.000 1.099 112 L CA 0.290 55.092 54.840 -0.064 0.000 0.808 112 L CB 1.507 43.557 42.059 -0.014 0.000 1.149 112 L HN 0.611 nan 8.230 nan 0.000 0.442 113 S N 1.730 117.371 115.700 -0.098 0.000 2.433 113 S HA 0.510 4.980 4.470 -0.000 0.000 0.310 113 S C -0.150 174.376 174.600 -0.124 0.000 1.097 113 S CA -0.577 57.554 58.200 -0.115 0.000 1.103 113 S CB 0.933 64.087 63.200 -0.077 0.000 0.992 113 S HN 0.355 nan 8.310 nan 0.000 0.469 114 V N 5.990 125.802 119.914 -0.170 0.000 2.778 114 V HA 0.259 4.379 4.120 -0.000 0.000 0.356 114 V C -0.445 175.579 176.094 -0.117 0.000 1.283 114 V CA -0.326 61.864 62.300 -0.184 0.000 1.247 114 V CB 0.900 32.589 31.823 -0.224 0.000 1.408 114 V HN 0.712 nan 8.190 nan 0.000 0.620 115 V N 3.626 123.505 119.914 -0.059 0.000 2.217 115 V HA 0.341 4.461 4.120 -0.000 0.000 0.264 115 V C 0.037 176.166 176.094 0.058 0.000 1.107 115 V CA -0.253 62.062 62.300 0.024 0.000 0.913 115 V CB 0.861 32.677 31.823 -0.011 0.000 1.153 115 V HN 0.278 nan 8.190 nan 0.000 0.469 116 L N 2.880 124.192 121.223 0.150 0.000 2.375 116 L HA 0.536 4.876 4.340 -0.000 0.000 0.271 116 L C 0.561 177.558 176.870 0.211 0.000 1.107 116 L CA 0.526 55.481 54.840 0.192 0.000 0.806 116 L CB 1.263 43.479 42.059 0.261 0.000 1.146 116 L HN 0.402 nan 8.230 nan 0.000 0.447 117 T N 3.769 118.366 114.554 0.071 0.000 2.892 117 T HA 0.391 4.741 4.350 -0.000 0.000 0.311 117 T C -2.266 172.370 174.700 -0.107 0.000 1.033 117 T CA -0.885 61.184 62.100 -0.052 0.000 0.991 117 T CB 1.686 70.525 68.868 -0.050 0.000 0.981 117 T HN 0.413 nan 8.240 nan 0.000 0.457 118 P HA 0.249 nan 4.420 nan 0.000 0.275 118 P C 0.657 177.840 177.300 -0.196 0.000 1.228 118 P CA -0.341 62.646 63.100 -0.189 0.000 0.786 118 P CB 1.047 32.460 31.700 -0.477 0.000 0.927 119 H N 1.093 120.135 119.070 -0.046 0.000 2.352 119 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 119 H C 0.484 175.552 175.328 -0.434 0.000 1.097 119 H CA 1.670 57.632 56.048 -0.143 0.000 1.311 119 H CB 0.086 29.874 29.762 0.044 0.000 1.377 119 H HN 0.617 nan 8.280 nan 0.000 0.504 120 H N -2.140 116.914 119.070 -0.027 0.000 3.038 120 H HA 0.412 4.968 4.556 -0.000 0.000 0.289 120 H C -0.094 174.988 175.328 -0.410 0.000 1.510 120 H CA -0.173 55.782 56.048 -0.154 0.000 1.227 120 H CB 1.575 31.310 29.762 -0.044 0.000 1.880 120 H HN 0.236 nan 8.280 nan 0.000 0.594 121 S N -1.057 114.757 115.700 0.191 0.000 3.634 121 S HA -0.201 4.269 4.470 -0.000 0.000 0.749 121 S C 0.821 175.501 174.600 0.133 0.000 1.019 121 S CA 0.257 58.508 58.200 0.084 0.000 1.133 121 S CB -0.470 62.697 63.200 -0.055 0.000 0.657 121 S HN 1.001 nan 8.310 nan 0.000 0.411 122 K N 1.121 121.565 120.400 0.074 0.000 2.032 122 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 122 K C 1.881 178.570 176.600 0.149 0.000 1.048 122 K CA 2.295 58.638 56.287 0.094 0.000 0.927 122 K CB -0.502 32.020 32.500 0.037 0.000 0.712 122 K HN 0.636 nan 8.250 nan 0.000 0.441 123 E N -0.221 120.029 120.200 0.083 0.000 2.070 123 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 123 E C 1.900 178.672 176.600 0.286 0.000 1.004 123 E CA 2.047 58.514 56.400 0.112 0.000 0.805 123 E CB -0.274 29.419 29.700 -0.012 0.000 0.744 123 E HN 0.539 nan 8.360 nan 0.000 0.451 124 H N -1.359 117.866 119.070 0.259 0.000 2.276 124 H HA -0.084 4.472 4.556 -0.000 0.000 0.301 124 H C 2.264 177.901 175.328 0.515 0.000 1.073 124 H CA 1.060 57.354 56.048 0.411 0.000 1.311 124 H CB -0.058 29.919 29.762 0.358 0.000 1.379 124 H HN 0.211 nan 8.280 nan 0.000 0.494 125 H N 1.269 120.605 119.070 0.443 0.000 2.353 125 H HA -0.146 4.410 4.556 -0.000 0.000 0.298 125 H C 1.198 176.698 175.328 0.287 0.000 1.103 125 H CA 1.991 58.238 56.048 0.331 0.000 1.293 125 H CB -0.092 29.793 29.762 0.205 0.000 1.372 125 H HN 0.418 nan 8.280 nan 0.000 0.501 126 D N -0.366 120.290 120.400 0.427 0.000 2.117 126 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 126 D C 2.097 178.541 176.300 0.239 0.000 0.982 126 D CA 0.789 54.965 54.000 0.293 0.000 0.828 126 D CB -0.755 40.163 40.800 0.197 0.000 0.967 126 D HN 0.310 nan 8.370 nan 0.000 0.464 127 F N 0.193 120.212 119.950 0.115 0.000 2.069 127 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 127 F C 1.853 177.547 175.800 -0.177 0.000 1.113 127 F CA 1.483 59.438 58.000 -0.075 0.000 1.214 127 F CB -0.342 38.518 39.000 -0.233 0.000 0.978 127 F HN -0.101 nan 8.300 nan 0.000 0.474 128 F N -0.952 119.139 119.950 0.234 0.000 2.325 128 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 128 F C 2.464 178.156 175.800 -0.181 0.000 1.090 128 F CA 1.459 59.462 58.000 0.006 0.000 1.392 128 F CB -1.051 37.846 39.000 -0.172 0.000 1.053 128 F HN 0.107 nan 8.300 nan 0.000 0.521 129 H N 0.051 119.061 119.070 -0.100 0.000 2.387 129 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 129 H C 2.132 177.432 175.328 -0.047 0.000 1.090 129 H CA 1.496 57.475 56.048 -0.115 0.000 1.332 129 H CB 0.018 29.781 29.762 0.003 0.000 1.386 129 H HN 0.154 nan 8.280 nan 0.000 0.516 130 A N -0.270 122.566 122.820 0.027 0.000 1.855 130 A HA -0.157 4.163 4.320 -0.000 0.000 0.213 130 A C 2.291 179.786 177.584 -0.148 0.000 1.195 130 A CA 1.359 53.352 52.037 -0.072 0.000 0.610 130 A CB -0.940 17.981 19.000 -0.132 0.000 0.837 130 A HN 0.654 nan 8.150 nan 0.000 0.444 131 H N -1.912 116.955 119.070 -0.339 0.000 2.456 131 H HA -0.114 4.442 4.556 -0.000 0.000 0.296 131 H C 1.653 176.986 175.328 0.009 0.000 1.079 131 H CA 1.555 57.447 56.048 -0.260 0.000 1.322 131 H CB -0.100 29.401 29.762 -0.435 0.000 1.388 131 H HN 0.452 nan 8.280 nan 0.000 0.538 132 F N 1.486 121.360 119.950 -0.127 0.000 2.269 132 F HA -0.123 4.404 4.527 -0.000 0.000 0.301 132 F C 2.635 178.350 175.800 -0.143 0.000 1.082 132 F CA 1.133 59.064 58.000 -0.115 0.000 1.360 132 F CB -0.253 38.658 39.000 -0.149 0.000 1.041 132 F HN 0.124 nan 8.300 nan 0.000 0.512 133 K N 0.191 120.576 120.400 -0.026 0.000 2.057 133 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 133 K C 2.042 178.567 176.600 -0.125 0.000 1.049 133 K CA 1.595 57.838 56.287 -0.074 0.000 0.931 133 K CB -0.336 32.109 32.500 -0.091 0.000 0.714 133 K HN 0.108 nan 8.250 nan 0.000 0.440 134 V N 2.097 121.876 119.914 -0.224 0.000 2.295 134 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 134 V C 2.342 178.285 176.094 -0.252 0.000 1.049 134 V CA 1.761 63.888 62.300 -0.287 0.000 1.024 134 V CB -0.416 31.110 31.823 -0.495 0.000 0.648 134 V HN 0.327 nan 8.190 nan 0.000 0.447 135 K N 0.660 120.890 120.400 -0.284 0.000 2.063 135 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 135 K C 2.263 178.799 176.600 -0.107 0.000 1.048 135 K CA 1.653 57.812 56.287 -0.214 0.000 0.928 135 K CB -1.297 31.009 32.500 -0.324 0.000 0.713 135 K HN 0.541 nan 8.250 nan 0.000 0.442 136 G N 1.140 109.904 108.800 -0.059 0.000 2.469 136 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 136 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 136 G C 1.724 176.719 174.900 0.158 0.000 1.136 136 G CA 0.917 46.084 45.100 0.112 0.000 0.759 136 G HN 0.159 nan 8.290 nan 0.000 0.562 137 V N 0.565 120.472 119.914 -0.011 0.000 2.427 137 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 137 V C 2.665 178.634 176.094 -0.208 0.000 1.051 137 V CA 2.060 64.294 62.300 -0.109 0.000 1.048 137 V CB -0.365 31.345 31.823 -0.190 0.000 0.666 137 V HN 0.486 nan 8.190 nan 0.000 0.456 138 E N 0.323 120.427 120.200 -0.159 0.000 2.110 138 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 138 E C 2.333 178.957 176.600 0.040 0.000 0.988 138 E CA 1.265 57.588 56.400 -0.128 0.000 0.804 138 E CB -0.303 29.346 29.700 -0.084 0.000 0.745 138 E HN 0.612 nan 8.360 nan 0.000 0.458 139 A N 1.844 124.754 122.820 0.150 0.000 1.858 139 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 139 A C 2.457 180.349 177.584 0.515 0.000 1.190 139 A CA 1.810 54.041 52.037 0.324 0.000 0.617 139 A CB -0.904 18.318 19.000 0.370 0.000 0.827 139 A HN 0.296 nan 8.150 nan 0.000 0.443 140 A N -0.327 122.763 122.820 0.450 0.000 1.870 140 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 140 A C 1.983 179.686 177.584 0.198 0.000 1.224 140 A CA 2.055 54.088 52.037 -0.006 0.000 0.650 140 A CB -1.479 17.434 19.000 -0.144 0.000 0.836 140 A HN 0.784 nan 8.150 nan 0.000 0.454 141 H N -0.953 118.138 119.070 0.035 0.000 2.267 141 H HA -0.108 4.448 4.556 -0.000 0.000 0.297 141 H C 2.623 177.996 175.328 0.075 0.000 1.080 141 H CA 0.885 56.956 56.048 0.039 0.000 1.278 141 H CB -0.220 29.558 29.762 0.027 0.000 1.365 141 H HN 0.582 nan 8.280 nan 0.000 0.489 142 A N 1.571 124.531 122.820 0.233 0.000 1.927 142 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 142 A C 2.616 180.298 177.584 0.164 0.000 1.185 142 A CA 1.901 54.034 52.037 0.160 0.000 0.639 142 A CB -1.080 17.997 19.000 0.129 0.000 0.820 142 A HN 0.517 nan 8.150 nan 0.000 0.451 143 A N -0.217 122.747 122.820 0.240 0.000 1.834 143 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 143 A C 2.171 179.876 177.584 0.202 0.000 1.203 143 A CA 1.648 53.843 52.037 0.263 0.000 0.621 143 A CB -0.959 18.309 19.000 0.446 0.000 0.841 143 A HN 0.510 nan 8.150 nan 0.000 0.446 144 L N -0.973 120.383 121.223 0.222 0.000 2.010 144 L HA -0.377 3.963 4.340 -0.000 0.000 0.219 144 L C 2.985 179.926 176.870 0.118 0.000 1.077 144 L CA 2.279 57.250 54.840 0.220 0.000 0.773 144 L CB -0.917 41.214 42.059 0.121 0.000 0.892 144 L HN 0.528 nan 8.230 nan 0.000 0.436 145 Q N -0.573 119.279 119.800 0.086 0.000 1.985 145 Q HA -0.282 4.058 4.340 -0.000 0.000 0.207 145 Q C 2.224 178.240 176.000 0.028 0.000 0.996 145 Q CA 2.178 58.011 55.803 0.051 0.000 0.851 145 Q CB -0.346 28.426 28.738 0.058 0.000 0.921 145 Q HN 0.353 nan 8.270 nan 0.000 0.418 146 I N -0.082 120.507 120.570 0.031 0.000 2.151 146 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 146 I C 1.999 178.089 176.117 -0.046 0.000 1.080 146 I CA 1.234 62.535 61.300 0.000 0.000 1.339 146 I CB -0.420 37.586 38.000 0.010 0.000 1.039 146 I HN 0.031 nan 8.210 nan 0.000 0.409 147 V N -0.322 119.538 119.914 -0.091 0.000 2.287 147 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 147 V C 2.677 178.670 176.094 -0.167 0.000 1.053 147 V CA 2.182 64.340 62.300 -0.238 0.000 1.027 147 V CB -1.144 30.318 31.823 -0.602 0.000 0.646 147 V HN 0.598 nan 8.190 nan 0.000 0.447 148 S N -0.845 114.808 115.700 -0.078 0.000 2.359 148 S HA -0.281 4.189 4.470 -0.000 0.000 0.222 148 S C 2.103 176.686 174.600 -0.028 0.000 1.038 148 S CA 1.938 60.124 58.200 -0.024 0.000 1.051 148 S CB -0.396 62.816 63.200 0.020 0.000 0.944 148 S HN 0.617 nan 8.310 nan 0.000 0.433 149 E N 0.975 121.162 120.200 -0.021 0.000 2.086 149 E HA -0.179 4.171 4.350 -0.000 0.000 0.200 149 E C 2.319 178.903 176.600 -0.027 0.000 1.012 149 E CA 1.199 57.588 56.400 -0.017 0.000 0.812 149 E CB -0.386 29.308 29.700 -0.011 0.000 0.743 149 E HN 0.557 nan 8.360 nan 0.000 0.453 150 R N 0.133 120.608 120.500 -0.042 0.000 2.170 150 R HA -0.087 4.253 4.340 -0.000 0.000 0.242 150 R C 2.478 178.753 176.300 -0.041 0.000 1.145 150 R CA 1.259 57.332 56.100 -0.045 0.000 0.984 150 R CB -0.211 30.051 30.300 -0.063 0.000 0.869 150 R HN 0.043 nan 8.270 nan 0.000 0.455 151 S N 0.426 116.100 115.700 -0.044 0.000 2.348 151 S HA -0.040 4.429 4.470 -0.000 0.000 0.219 151 S C 1.843 176.432 174.600 -0.017 0.000 1.033 151 S CA 0.292 58.473 58.200 -0.031 0.000 0.974 151 S CB -0.163 63.020 63.200 -0.028 0.000 0.868 151 S HN 0.245 nan 8.310 nan 0.000 0.459 152 R N 1.228 121.720 120.500 -0.014 0.000 2.154 152 R HA -0.113 4.227 4.340 -0.000 0.000 0.248 152 R C 1.745 178.040 176.300 -0.009 0.000 1.155 152 R CA 1.268 57.363 56.100 -0.008 0.000 0.979 152 R CB -0.577 29.720 30.300 -0.005 0.000 0.869 152 R HN 0.342 nan 8.270 nan 0.000 0.452 153 I N 0.080 120.643 120.570 -0.012 0.000 2.584 153 I HA -0.060 4.110 4.170 -0.000 0.000 0.255 153 I C 2.294 178.404 176.117 -0.012 0.000 1.145 153 I CA 0.954 62.247 61.300 -0.012 0.000 1.462 153 I CB -1.449 36.543 38.000 -0.014 0.000 1.102 153 I HN 0.064 nan 8.210 nan 0.000 0.433 154 A N 0.733 123.544 122.820 -0.015 0.000 2.168 154 A HA 0.345 4.665 4.320 -0.000 0.000 0.215 154 A C 1.444 179.022 177.584 -0.010 0.000 1.152 154 A CA 0.920 52.949 52.037 -0.014 0.000 0.716 154 A CB -0.401 18.588 19.000 -0.018 0.000 0.794 154 A HN 0.353 nan 8.150 nan 0.000 0.465 155 A N 0.000 122.815 122.820 -0.008 0.000 2.254 155 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 155 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 155 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 155 A HN 0.000 nan 8.150 nan 0.000 0.486