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 3mml_1_D DATA FIRST_RESID 1 DATA SEQUENCE STLGTVHNYG DQALLLEFDS TAEVLAWTET LREAELLGVV DIVPAARTVL DATA SEQUENCE VKLAGPRYQA PTRQRLGKLR VRPEAITHQP PGDRVDVTID VVYDGADLHE DATA SEQUENCE VASLTGXTPA QVIAAHTGTP WRVGFCGFAP GFAYLVDGDA RLQVPRRAEP DATA SEQUENCE RTSVPAGAVA LAGEFSGVYP RQSPGGWQLI GHTDAVXFDV NRDKPALLTP DATA SEQUENCE GXWVQFRAV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.816 174.600 0.360 0.000 1.055 1 S CA 0.000 58.315 58.200 0.192 0.000 1.107 1 S CB 0.000 63.335 63.200 0.224 0.000 0.593 2 T N 0.032 114.791 114.554 0.342 0.000 2.937 2 T HA 0.747 5.097 4.350 -0.000 0.000 0.283 2 T C 0.285 175.115 174.700 0.218 0.000 1.012 2 T CA -1.091 61.215 62.100 0.343 0.000 0.997 2 T CB 0.429 69.394 68.868 0.162 0.000 1.136 2 T HN 0.711 nan 8.240 nan 0.000 0.551 3 L N 0.849 122.023 121.223 -0.083 0.000 2.452 3 L HA 0.487 4.826 4.340 -0.000 0.000 0.267 3 L C 1.482 178.222 176.870 -0.218 0.000 1.188 3 L CA -0.277 54.343 54.840 -0.368 0.000 0.821 3 L CB 0.269 42.055 42.059 -0.455 0.000 1.102 3 L HN 1.042 nan 8.230 nan 0.000 0.470 4 G N 0.507 109.121 108.800 -0.309 0.000 3.286 4 G HA2 0.152 4.112 3.960 -0.000 0.000 0.173 4 G HA3 0.152 4.112 3.960 -0.000 0.000 0.173 4 G C -0.294 174.431 174.900 -0.292 0.000 1.704 4 G CA -0.260 44.691 45.100 -0.247 0.000 1.041 4 G HN 0.507 nan 8.290 nan 0.000 0.561 5 T N 0.517 114.874 114.554 -0.329 0.000 2.888 5 T HA 0.396 4.746 4.350 -0.000 0.000 0.301 5 T C -0.385 174.048 174.700 -0.445 0.000 1.001 5 T CA 0.139 62.008 62.100 -0.385 0.000 1.147 5 T CB 1.308 69.924 68.868 -0.421 0.000 0.931 5 T HN 0.207 nan 8.240 nan 0.000 0.541 6 V N 5.458 125.139 119.914 -0.389 0.000 2.357 6 V HA 0.227 4.347 4.120 -0.000 0.000 0.281 6 V C -0.052 175.903 176.094 -0.232 0.000 1.015 6 V CA -0.957 61.178 62.300 -0.275 0.000 0.827 6 V CB 0.550 32.264 31.823 -0.182 0.000 1.018 6 V HN 0.862 nan 8.190 nan 0.000 0.432 7 H N 2.694 121.728 119.070 -0.060 0.000 2.562 7 H HA 0.336 4.892 4.556 -0.000 0.000 0.352 7 H C -0.050 175.291 175.328 0.022 0.000 1.125 7 H CA -0.401 55.638 56.048 -0.014 0.000 1.379 7 H CB 1.190 30.960 29.762 0.014 0.000 1.464 7 H HN 0.450 nan 8.280 nan 0.000 0.563 8 N N 1.643 120.437 118.700 0.156 0.000 2.497 8 N HA -0.032 4.708 4.740 -0.000 0.000 0.271 8 N C -0.681 174.920 175.510 0.151 0.000 1.142 8 N CA 0.111 53.232 53.050 0.118 0.000 0.965 8 N CB 0.303 38.828 38.487 0.063 0.000 1.077 8 N HN 0.522 nan 8.380 nan 0.000 0.462 9 Y N 2.451 122.767 120.300 0.027 0.000 2.854 9 Y HA 0.411 4.961 4.550 -0.000 0.000 0.330 9 Y C 0.943 176.845 175.900 0.004 0.000 1.037 9 Y CA 0.263 58.366 58.100 0.005 0.000 1.263 9 Y CB -0.145 38.316 38.460 0.002 0.000 1.120 9 Y HN 0.831 nan 8.280 nan 0.000 0.532 10 G N 4.017 112.775 108.800 -0.070 0.000 2.562 10 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.250 10 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.250 10 G C 0.197 175.115 174.900 0.030 0.000 1.269 10 G CA 0.298 45.381 45.100 -0.029 0.000 0.919 10 G HN 0.701 nan 8.290 nan 0.000 0.574 11 D N -0.489 119.934 120.400 0.038 0.000 2.398 11 D HA 0.143 4.783 4.640 -0.000 0.000 0.210 11 D C 1.448 177.787 176.300 0.065 0.000 1.094 11 D CA 1.088 55.113 54.000 0.042 0.000 0.839 11 D CB -0.002 40.812 40.800 0.024 0.000 0.963 11 D HN 0.966 nan 8.370 nan 0.000 0.506 12 Q N -0.486 119.367 119.800 0.088 0.000 2.088 12 Q HA 0.654 4.994 4.340 -0.000 0.000 0.270 12 Q C -0.518 175.547 176.000 0.109 0.000 0.854 12 Q CA -0.774 55.091 55.803 0.103 0.000 1.104 12 Q CB 1.018 29.817 28.738 0.101 0.000 1.251 12 Q HN 0.119 nan 8.270 nan 0.000 0.436 13 A N 0.904 123.799 122.820 0.125 0.000 2.610 13 A HA 0.810 5.130 4.320 -0.000 0.000 0.291 13 A C -1.895 175.766 177.584 0.129 0.000 1.086 13 A CA -0.743 51.363 52.037 0.115 0.000 0.677 13 A CB 1.411 20.488 19.000 0.128 0.000 1.278 13 A HN 0.268 nan 8.150 nan 0.000 0.414 14 L N 0.623 121.891 121.223 0.074 0.000 2.408 14 L HA 0.616 4.956 4.340 -0.000 0.000 0.268 14 L C -1.309 175.578 176.870 0.028 0.000 0.986 14 L CA -0.671 54.213 54.840 0.073 0.000 0.820 14 L CB 2.093 44.175 42.059 0.038 0.000 1.303 14 L HN 0.636 nan 8.230 nan 0.000 0.411 15 L N 3.919 125.188 121.223 0.078 0.000 2.294 15 L HA 0.536 4.876 4.340 -0.000 0.000 0.283 15 L C -1.116 175.756 176.870 0.003 0.000 1.015 15 L CA -0.223 54.640 54.840 0.038 0.000 0.831 15 L CB 1.177 43.308 42.059 0.120 0.000 1.217 15 L HN 0.364 nan 8.230 nan 0.000 0.420 16 L N 4.363 125.526 121.223 -0.100 0.000 2.276 16 L HA 0.462 4.802 4.340 -0.000 0.000 0.286 16 L C 0.108 176.668 176.870 -0.517 0.000 1.061 16 L CA -0.018 54.626 54.840 -0.327 0.000 0.807 16 L CB 1.223 43.131 42.059 -0.252 0.000 1.177 16 L HN 0.537 nan 8.230 nan 0.000 0.429 17 E N 2.219 122.014 120.200 -0.675 0.000 2.216 17 E HA 0.656 5.006 4.350 -0.000 0.000 0.279 17 E C -1.426 174.578 176.600 -0.994 0.000 0.997 17 E CA -0.074 55.991 56.400 -0.558 0.000 0.817 17 E CB 0.711 30.238 29.700 -0.288 0.000 1.096 17 E HN 0.233 nan 8.360 nan 0.000 0.393 18 F N 1.108 121.034 119.950 -0.039 0.000 2.613 18 F HA 0.293 4.820 4.527 -0.000 0.000 0.314 18 F C 0.724 176.540 175.800 0.028 0.000 1.075 18 F CA -0.860 57.135 58.000 -0.008 0.000 0.945 18 F CB 1.690 40.705 39.000 0.024 0.000 1.310 18 F HN 0.383 nan 8.300 nan 0.000 0.467 19 D N 0.037 120.587 120.400 0.250 0.000 2.348 19 D HA 0.067 4.707 4.640 -0.000 0.000 0.211 19 D C 0.193 176.597 176.300 0.173 0.000 0.998 19 D CA 0.777 54.876 54.000 0.164 0.000 0.873 19 D CB 0.361 41.242 40.800 0.136 0.000 0.925 19 D HN 0.399 nan 8.370 nan 0.000 0.524 20 S N -2.186 113.644 115.700 0.217 0.000 2.570 20 S HA 0.282 4.752 4.470 -0.000 0.000 0.270 20 S C 0.737 175.452 174.600 0.191 0.000 1.149 20 S CA -0.658 57.664 58.200 0.203 0.000 0.837 20 S CB 1.770 65.112 63.200 0.237 0.000 1.124 20 S HN -0.171 nan 8.310 nan 0.000 0.465 21 T N 1.552 116.222 114.554 0.193 0.000 2.821 21 T HA 0.025 4.374 4.350 -0.000 0.000 0.267 21 T C 2.164 176.917 174.700 0.088 0.000 1.046 21 T CA 1.567 63.772 62.100 0.176 0.000 1.139 21 T CB -0.784 68.241 68.868 0.263 0.000 0.871 21 T HN 0.913 nan 8.240 nan 0.000 0.454 22 A N 1.765 124.619 122.820 0.056 0.000 1.940 22 A HA -0.165 4.154 4.320 -0.000 0.000 0.219 22 A C 2.209 179.742 177.584 -0.085 0.000 1.176 22 A CA 1.637 53.614 52.037 -0.100 0.000 0.631 22 A CB -0.510 18.239 19.000 -0.419 0.000 0.814 22 A HN 0.562 nan 8.150 nan 0.000 0.446 23 E N -0.597 119.586 120.200 -0.028 0.000 2.107 23 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 23 E C 1.973 178.404 176.600 -0.282 0.000 0.982 23 E CA 0.985 57.343 56.400 -0.070 0.000 0.809 23 E CB -0.182 29.559 29.700 0.068 0.000 0.756 23 E HN 0.392 nan 8.360 nan 0.000 0.459 24 V N 1.502 121.280 119.914 -0.226 0.000 2.295 24 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 24 V C 2.262 178.285 176.094 -0.118 0.000 1.049 24 V CA 1.562 63.728 62.300 -0.223 0.000 1.024 24 V CB -0.404 31.439 31.823 0.034 0.000 0.648 24 V HN 0.272 nan 8.190 nan 0.000 0.447 25 L N -0.010 121.174 121.223 -0.064 0.000 2.093 25 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 25 L C 2.667 179.489 176.870 -0.079 0.000 1.085 25 L CA 1.471 56.282 54.840 -0.049 0.000 0.755 25 L CB -0.808 41.223 42.059 -0.047 0.000 0.904 25 L HN 0.351 nan 8.230 nan 0.000 0.435 26 A N -0.700 122.041 122.820 -0.132 0.000 1.897 26 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 26 A C 1.911 179.335 177.584 -0.266 0.000 1.181 26 A CA 1.068 52.981 52.037 -0.206 0.000 0.620 26 A CB -0.835 18.005 19.000 -0.267 0.000 0.821 26 A HN 0.494 nan 8.150 nan 0.000 0.443 27 W N 0.334 121.471 121.300 -0.271 0.000 2.467 27 W HA -0.039 4.621 4.660 -0.000 0.000 0.275 27 W C 2.487 178.938 176.519 -0.113 0.000 1.239 27 W CA 1.532 58.743 57.345 -0.222 0.000 1.266 27 W CB -0.384 28.818 29.460 -0.431 0.000 1.112 27 W HN 0.238 nan 8.180 nan 0.000 0.576 28 T N -0.086 114.515 114.554 0.078 0.000 2.708 28 T HA -0.236 4.114 4.350 -0.000 0.000 0.266 28 T C 1.472 176.194 174.700 0.035 0.000 1.037 28 T CA 1.632 63.770 62.100 0.063 0.000 1.146 28 T CB -0.317 68.572 68.868 0.035 0.000 0.865 28 T HN 0.208 nan 8.240 nan 0.000 0.435 29 E N 0.281 120.474 120.200 -0.011 0.000 2.085 29 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 29 E C 2.455 179.037 176.600 -0.030 0.000 0.994 29 E CA 1.372 57.755 56.400 -0.028 0.000 0.801 29 E CB -0.141 29.524 29.700 -0.057 0.000 0.743 29 E HN 0.394 nan 8.360 nan 0.000 0.453 30 T N 1.355 115.874 114.554 -0.058 0.000 2.746 30 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 30 T C 1.948 176.679 174.700 0.051 0.000 1.039 30 T CA 0.875 62.943 62.100 -0.054 0.000 1.142 30 T CB -0.146 68.604 68.868 -0.196 0.000 0.866 30 T HN 0.086 nan 8.240 nan 0.000 0.444 31 L N 0.001 121.292 121.223 0.113 0.000 2.056 31 L HA -0.002 4.337 4.340 -0.000 0.000 0.207 31 L C 2.852 179.759 176.870 0.062 0.000 1.078 31 L CA 1.198 56.109 54.840 0.118 0.000 0.749 31 L CB -0.365 41.782 42.059 0.147 0.000 0.901 31 L HN 0.093 nan 8.230 nan 0.000 0.433 32 R N 0.195 120.721 120.500 0.042 0.000 2.080 32 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 32 R C 2.217 178.526 176.300 0.015 0.000 1.137 32 R CA 1.659 57.772 56.100 0.023 0.000 0.943 32 R CB -0.105 30.204 30.300 0.015 0.000 0.846 32 R HN 0.351 nan 8.270 nan 0.000 0.431 33 E N -0.628 119.577 120.200 0.009 0.000 2.204 33 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 33 E C 1.734 178.340 176.600 0.010 0.000 0.990 33 E CA 0.899 57.300 56.400 0.003 0.000 0.821 33 E CB -0.003 29.690 29.700 -0.011 0.000 0.750 33 E HN 0.419 nan 8.360 nan 0.000 0.477 34 A N 0.987 123.821 122.820 0.024 0.000 2.066 34 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 34 A C 0.627 178.226 177.584 0.024 0.000 1.157 34 A CA 0.486 52.542 52.037 0.032 0.000 0.670 34 A CB -0.185 18.848 19.000 0.056 0.000 0.804 34 A HN 0.251 nan 8.150 nan 0.000 0.453 35 E N -0.849 119.361 120.200 0.017 0.000 2.228 35 E HA -0.195 4.155 4.350 -0.000 0.000 0.213 35 E C -0.969 175.632 176.600 0.003 0.000 1.282 35 E CA 0.112 56.516 56.400 0.006 0.000 0.707 35 E CB -1.626 28.077 29.700 0.004 0.000 1.150 35 E HN 0.653 nan 8.360 nan 0.000 0.362 36 L N 0.797 122.023 121.223 0.005 0.000 2.490 36 L HA 0.055 4.395 4.340 -0.000 0.000 0.274 36 L C 0.782 177.629 176.870 -0.039 0.000 1.201 36 L CA -0.263 54.577 54.840 0.002 0.000 0.869 36 L CB 0.084 42.152 42.059 0.015 0.000 1.123 36 L HN 0.229 nan 8.230 nan 0.000 0.484 37 L N 3.592 124.798 121.223 -0.028 0.000 2.455 37 L HA 0.311 4.651 4.340 -0.000 0.000 0.272 37 L C 1.074 177.753 176.870 -0.319 0.000 1.174 37 L CA 1.377 56.170 54.840 -0.079 0.000 0.869 37 L CB 0.573 42.665 42.059 0.055 0.000 1.130 37 L HN 0.811 nan 8.230 nan 0.000 0.474 38 G N 3.048 111.488 108.800 -0.600 0.000 2.179 38 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 38 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 38 G C 0.155 174.741 174.900 -0.523 0.000 0.977 38 G CA 0.036 44.446 45.100 -1.150 0.000 0.641 38 G HN 0.656 nan 8.290 nan 0.000 0.533 39 V N 1.048 120.802 119.914 -0.266 0.000 2.470 39 V HA 0.300 4.420 4.120 -0.000 0.000 0.276 39 V C 1.654 177.686 176.094 -0.104 0.000 1.040 39 V CA 0.412 62.632 62.300 -0.132 0.000 1.008 39 V CB 1.483 33.266 31.823 -0.067 0.000 0.990 39 V HN 0.132 nan 8.190 nan 0.000 0.477 40 V N 3.075 122.945 119.914 -0.073 0.000 2.795 40 V HA 0.192 4.312 4.120 -0.000 0.000 0.243 40 V C 0.412 176.491 176.094 -0.024 0.000 1.069 40 V CA 1.131 63.404 62.300 -0.045 0.000 1.089 40 V CB 0.190 31.995 31.823 -0.030 0.000 0.756 40 V HN 0.968 nan 8.190 nan 0.000 0.471 41 D N -1.829 118.559 120.400 -0.020 0.000 2.663 41 D HA 0.432 5.072 4.640 -0.000 0.000 0.233 41 D C -1.547 174.748 176.300 -0.008 0.000 1.240 41 D CA -0.346 53.648 54.000 -0.010 0.000 0.774 41 D CB 2.064 42.861 40.800 -0.006 0.000 1.443 41 D HN 0.015 nan 8.370 nan 0.000 0.441 42 I N 1.745 122.317 120.570 0.003 0.000 2.411 42 I HA 0.310 4.480 4.170 -0.000 0.000 0.284 42 I C -0.403 175.723 176.117 0.014 0.000 1.012 42 I CA -0.829 60.478 61.300 0.013 0.000 1.119 42 I CB 1.931 39.949 38.000 0.029 0.000 1.261 42 I HN 0.052 nan 8.210 nan 0.000 0.448 43 V N 8.337 128.250 119.914 -0.001 0.000 2.259 43 V HA 0.297 4.417 4.120 -0.000 0.000 0.267 43 V C -2.033 174.063 176.094 0.003 0.000 1.051 43 V CA -1.615 60.682 62.300 -0.005 0.000 0.830 43 V CB 0.394 32.193 31.823 -0.039 0.000 1.080 43 V HN 0.531 nan 8.190 nan 0.000 0.467 44 P HA 0.549 nan 4.420 nan 0.000 0.274 44 P C -0.358 176.941 177.300 -0.002 0.000 1.231 44 P CA 0.155 63.281 63.100 0.043 0.000 0.790 44 P CB 2.098 33.842 31.700 0.074 0.000 0.951 45 A N 1.337 124.080 122.820 -0.128 0.000 2.583 45 A HA 0.650 4.970 4.320 -0.000 0.000 0.299 45 A C 1.256 178.427 177.584 -0.689 0.000 1.258 45 A CA 0.041 51.737 52.037 -0.568 0.000 0.682 45 A CB 0.085 18.794 19.000 -0.484 0.000 1.332 45 A HN 0.349 nan 8.150 nan 0.000 0.485 46 A N -0.654 121.481 122.820 -1.142 0.000 1.892 46 A HA -0.063 4.256 4.320 -0.000 0.000 0.218 46 A C 1.553 179.109 177.584 -0.046 0.000 1.188 46 A CA 1.986 53.776 52.037 -0.411 0.000 0.631 46 A CB -0.315 18.572 19.000 -0.188 0.000 0.822 46 A HN 0.502 nan 8.150 nan 0.000 0.447 47 R N -0.864 119.606 120.500 -0.051 0.000 2.590 47 R HA 0.176 4.516 4.340 -0.000 0.000 0.410 47 R C -0.502 175.862 176.300 0.106 0.000 1.010 47 R CA 0.869 57.013 56.100 0.074 0.000 1.155 47 R CB 0.059 30.396 30.300 0.061 0.000 1.455 47 R HN 0.684 nan 8.270 nan 0.000 0.567 48 T N -3.400 111.203 114.554 0.081 0.000 2.816 48 T HA 0.619 4.969 4.350 -0.000 0.000 0.299 48 T C -0.740 174.048 174.700 0.146 0.000 1.230 48 T CA -0.691 61.466 62.100 0.095 0.000 1.007 48 T CB 2.536 71.389 68.868 -0.026 0.000 1.289 48 T HN -0.212 nan 8.240 nan 0.000 0.508 49 V N 1.673 121.685 119.914 0.163 0.000 2.525 49 V HA 0.494 4.613 4.120 -0.000 0.000 0.299 49 V C -0.638 175.468 176.094 0.020 0.000 1.034 49 V CA -0.895 61.483 62.300 0.130 0.000 0.863 49 V CB 1.676 33.650 31.823 0.253 0.000 0.999 49 V HN 0.912 nan 8.190 nan 0.000 0.423 50 L N 5.829 127.021 121.223 -0.051 0.000 2.257 50 L HA 0.577 4.917 4.340 -0.000 0.000 0.290 50 L C -0.764 176.065 176.870 -0.069 0.000 1.044 50 L CA -0.377 54.384 54.840 -0.131 0.000 0.810 50 L CB 1.662 43.572 42.059 -0.248 0.000 1.193 50 L HN 0.472 nan 8.230 nan 0.000 0.425 51 V N 6.007 125.895 119.914 -0.045 0.000 2.318 51 V HA 0.279 4.399 4.120 -0.000 0.000 0.271 51 V C 0.190 176.273 176.094 -0.019 0.000 1.030 51 V CA -0.764 61.528 62.300 -0.013 0.000 0.844 51 V CB 1.142 32.974 31.823 0.016 0.000 1.015 51 V HN 0.663 nan 8.190 nan 0.000 0.460 52 K N 5.766 126.152 120.400 -0.024 0.000 2.201 52 K HA 0.644 4.964 4.320 -0.000 0.000 0.278 52 K C -0.863 175.733 176.600 -0.006 0.000 1.027 52 K CA -0.383 55.898 56.287 -0.011 0.000 0.909 52 K CB 1.558 34.048 32.500 -0.017 0.000 1.062 52 K HN 0.485 nan 8.250 nan 0.000 0.465 53 L N 1.135 122.370 121.223 0.019 0.000 2.322 53 L HA 0.369 4.709 4.340 -0.000 0.000 0.269 53 L C 1.225 178.117 176.870 0.037 0.000 1.012 53 L CA -0.578 54.268 54.840 0.011 0.000 0.815 53 L CB 1.594 43.704 42.059 0.084 0.000 1.295 53 L HN 0.712 nan 8.230 nan 0.000 0.438 54 A N 1.188 124.007 122.820 -0.001 0.000 2.067 54 A HA 0.389 4.708 4.320 -0.000 0.000 0.219 54 A C 0.876 178.580 177.584 0.200 0.000 1.158 54 A CA 1.269 53.348 52.037 0.069 0.000 0.661 54 A CB -0.405 18.588 19.000 -0.011 0.000 0.801 54 A HN 0.880 nan 8.150 nan 0.000 0.452 55 G N -3.228 105.757 108.800 0.308 0.000 2.489 55 G HA2 0.425 4.385 3.960 -0.000 0.000 0.291 55 G HA3 0.425 4.385 3.960 -0.000 0.000 0.291 55 G C -2.693 172.306 174.900 0.165 0.000 1.487 55 G CA -0.245 44.979 45.100 0.208 0.000 0.795 55 G HN -0.169 nan 8.290 nan 0.000 0.513 56 P HA -0.118 nan 4.420 nan 0.000 0.218 56 P C 1.954 179.252 177.300 -0.003 0.000 1.148 56 P CA 1.199 64.323 63.100 0.041 0.000 0.822 56 P CB 0.078 31.788 31.700 0.017 0.000 0.784 57 R N -1.053 119.389 120.500 -0.097 0.000 2.159 57 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 57 R C 1.359 177.511 176.300 -0.246 0.000 1.131 57 R CA 1.641 57.608 56.100 -0.221 0.000 0.982 57 R CB -1.540 28.548 30.300 -0.354 0.000 0.868 57 R HN 0.198 nan 8.270 nan 0.000 0.453 58 Y N 1.168 121.478 120.300 0.017 0.000 2.544 58 Y HA 0.037 4.587 4.550 -0.000 0.000 0.286 58 Y C 2.586 178.498 175.900 0.020 0.000 1.141 58 Y CA 0.602 58.713 58.100 0.018 0.000 1.299 58 Y CB -0.284 38.188 38.460 0.020 0.000 1.030 58 Y HN 0.211 nan 8.280 nan 0.000 0.543 59 Q N 0.509 120.387 119.800 0.131 0.000 1.975 59 Q HA -0.233 4.107 4.340 -0.000 0.000 0.205 59 Q C 2.492 178.531 176.000 0.066 0.000 0.990 59 Q CA 1.927 57.785 55.803 0.092 0.000 0.845 59 Q CB -0.230 28.550 28.738 0.069 0.000 0.913 59 Q HN 0.471 nan 8.270 nan 0.000 0.420 60 A N 0.871 123.715 122.820 0.041 0.000 1.877 60 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 60 A C -0.488 177.119 177.584 0.038 0.000 1.186 60 A CA 1.464 53.518 52.037 0.029 0.000 0.620 60 A CB -1.639 17.369 19.000 0.012 0.000 0.822 60 A HN 0.407 nan 8.150 nan 0.000 0.443 61 P HA -0.094 nan 4.420 nan 0.000 0.216 61 P C 1.397 178.742 177.300 0.076 0.000 1.150 61 P CA 1.795 64.933 63.100 0.063 0.000 0.837 61 P CB -0.258 31.491 31.700 0.082 0.000 0.786 62 T N -0.723 113.887 114.554 0.093 0.000 2.737 62 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 62 T C 1.811 176.543 174.700 0.053 0.000 1.038 62 T CA 1.080 63.227 62.100 0.079 0.000 1.144 62 T CB -0.493 68.427 68.868 0.086 0.000 0.866 62 T HN 0.138 nan 8.240 nan 0.000 0.434 63 R N 0.998 121.524 120.500 0.042 0.000 2.091 63 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 63 R C 2.751 179.063 176.300 0.020 0.000 1.136 63 R CA 1.548 57.661 56.100 0.021 0.000 0.959 63 R CB -0.293 30.014 30.300 0.013 0.000 0.856 63 R HN 0.554 nan 8.270 nan 0.000 0.437 64 Q N 0.027 119.843 119.800 0.028 0.000 2.020 64 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 64 Q C 2.213 178.235 176.000 0.037 0.000 0.982 64 Q CA 1.502 57.322 55.803 0.028 0.000 0.838 64 Q CB -0.137 28.619 28.738 0.029 0.000 0.899 64 Q HN 0.280 nan 8.270 nan 0.000 0.423 65 R N 0.104 120.633 120.500 0.047 0.000 2.091 65 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 65 R C 2.174 178.515 176.300 0.067 0.000 1.136 65 R CA 1.061 57.194 56.100 0.056 0.000 0.959 65 R CB -0.359 29.978 30.300 0.061 0.000 0.856 65 R HN 0.124 nan 8.270 nan 0.000 0.437 66 L N -0.086 121.174 121.223 0.061 0.000 2.079 66 L HA -0.104 4.235 4.340 -0.000 0.000 0.210 66 L C 2.336 179.243 176.870 0.062 0.000 1.081 66 L CA 2.036 56.914 54.840 0.064 0.000 0.752 66 L CB -1.144 40.928 42.059 0.023 0.000 0.896 66 L HN 0.320 nan 8.230 nan 0.000 0.433 67 G N -1.454 107.370 108.800 0.041 0.000 2.471 67 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 67 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 67 G C 1.686 176.626 174.900 0.067 0.000 1.125 67 G CA 0.500 45.623 45.100 0.038 0.000 0.775 67 G HN 0.367 nan 8.290 nan 0.000 0.548 68 K N -0.957 119.489 120.400 0.077 0.000 2.393 68 K HA 0.251 4.571 4.320 -0.000 0.000 0.193 68 K C -0.042 176.624 176.600 0.109 0.000 1.026 68 K CA -0.526 55.809 56.287 0.079 0.000 1.064 68 K CB 0.296 32.832 32.500 0.060 0.000 0.833 68 K HN 0.110 nan 8.250 nan 0.000 0.521 69 L N 1.319 122.640 121.223 0.162 0.000 2.397 69 L HA 0.180 4.520 4.340 -0.000 0.000 0.271 69 L C -0.232 176.811 176.870 0.290 0.000 1.148 69 L CA 0.471 55.447 54.840 0.226 0.000 0.825 69 L CB 0.715 42.977 42.059 0.337 0.000 1.117 69 L HN -0.078 nan 8.230 nan 0.000 0.456 70 R N 1.141 121.722 120.500 0.134 0.000 2.628 70 R HA 0.691 5.031 4.340 -0.000 0.000 0.288 70 R C -1.429 174.698 176.300 -0.288 0.000 0.980 70 R CA -0.574 55.542 56.100 0.026 0.000 0.891 70 R CB 2.230 32.549 30.300 0.032 0.000 1.188 70 R HN 0.358 nan 8.270 nan 0.000 0.450 71 V N 3.300 122.882 119.914 -0.552 0.000 2.547 71 V HA 0.521 4.641 4.120 -0.000 0.000 0.299 71 V C -0.324 175.566 176.094 -0.341 0.000 1.040 71 V CA -0.754 61.119 62.300 -0.712 0.000 0.913 71 V CB 1.609 32.576 31.823 -1.427 0.000 0.992 71 V HN 0.644 nan 8.190 nan 0.000 0.449 72 R N 5.811 126.154 120.500 -0.261 0.000 2.441 72 R HA 0.303 4.643 4.340 -0.000 0.000 0.284 72 R C -1.742 174.480 176.300 -0.130 0.000 1.070 72 R CA -1.385 54.626 56.100 -0.148 0.000 1.047 72 R CB 0.618 30.851 30.300 -0.112 0.000 1.016 72 R HN 0.509 nan 8.270 nan 0.000 0.477 73 P HA -0.182 nan 4.420 nan 0.000 0.216 73 P C 0.336 177.608 177.300 -0.047 0.000 1.150 73 P CA 1.238 64.312 63.100 -0.043 0.000 0.843 73 P CB 0.307 32.000 31.700 -0.012 0.000 0.787 74 E N -0.127 120.043 120.200 -0.050 0.000 2.118 74 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 74 E C 2.124 178.689 176.600 -0.057 0.000 0.992 74 E CA 1.558 57.932 56.400 -0.045 0.000 0.804 74 E CB -1.130 28.544 29.700 -0.043 0.000 0.741 74 E HN 0.186 nan 8.360 nan 0.000 0.458 75 A N 0.611 123.378 122.820 -0.089 0.000 2.070 75 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 75 A C 1.129 178.650 177.584 -0.105 0.000 1.159 75 A CA 0.570 52.544 52.037 -0.105 0.000 0.656 75 A CB -0.492 18.409 19.000 -0.165 0.000 0.800 75 A HN 0.175 nan 8.150 nan 0.000 0.453 76 I N 1.044 121.550 120.570 -0.106 0.000 2.311 76 I HA 0.129 4.299 4.170 -0.000 0.000 0.297 76 I C 0.316 176.361 176.117 -0.120 0.000 1.131 76 I CA 0.095 61.326 61.300 -0.114 0.000 1.289 76 I CB 0.519 38.478 38.000 -0.068 0.000 1.446 76 I HN 0.020 nan 8.210 nan 0.000 0.524 77 T N 3.372 117.843 114.554 -0.138 0.000 2.885 77 T HA 0.407 4.757 4.350 -0.000 0.000 0.285 77 T C 0.373 174.987 174.700 -0.142 0.000 1.019 77 T CA -0.310 61.748 62.100 -0.069 0.000 1.010 77 T CB 0.910 69.806 68.868 0.046 0.000 1.022 77 T HN 0.586 nan 8.240 nan 0.000 0.466 78 H N 1.142 120.316 119.070 0.174 0.000 3.046 78 H HA 0.316 4.871 4.556 -0.000 0.000 0.262 78 H C 0.564 176.031 175.328 0.231 0.000 1.044 78 H CA -0.335 55.845 56.048 0.220 0.000 1.209 78 H CB 0.745 30.571 29.762 0.107 0.000 1.507 78 H HN 0.561 nan 8.280 nan 0.000 0.507 79 Q N 0.317 120.160 119.800 0.071 0.000 2.413 79 Q HA 0.486 4.825 4.340 -0.000 0.000 0.276 79 Q C -3.112 172.394 176.000 -0.824 0.000 1.099 79 Q CA -2.647 52.941 55.803 -0.358 0.000 0.814 79 Q CB 2.462 31.072 28.738 -0.212 0.000 1.379 79 Q HN -0.153 nan 8.270 nan 0.000 0.436 80 P HA 0.174 nan 4.420 nan 0.000 0.271 80 P C -2.493 174.467 177.300 -0.566 0.000 1.220 80 P CA -1.131 61.132 63.100 -1.396 0.000 0.768 80 P CB -0.162 30.780 31.700 -1.263 0.000 0.848 81 P HA 0.144 nan 4.420 nan 0.000 0.269 81 P C 0.916 178.124 177.300 -0.152 0.000 1.252 81 P CA 0.754 63.751 63.100 -0.172 0.000 0.780 81 P CB -0.000 31.649 31.700 -0.084 0.000 0.829 82 G N 3.432 112.149 108.800 -0.139 0.000 2.141 82 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.242 82 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.242 82 G C 0.446 175.267 174.900 -0.130 0.000 0.982 82 G CA 0.099 45.133 45.100 -0.111 0.000 0.662 82 G HN 0.464 nan 8.290 nan 0.000 0.527 83 D N -1.344 118.941 120.400 -0.191 0.000 3.006 83 D HA -0.211 4.429 4.640 -0.000 0.000 0.208 83 D C 1.171 177.357 176.300 -0.189 0.000 1.116 83 D CA 1.888 55.761 54.000 -0.211 0.000 0.998 83 D CB -0.914 39.797 40.800 -0.149 0.000 1.124 83 D HN 1.149 nan 8.370 nan 0.000 0.413 84 R N 0.208 120.615 120.500 -0.156 0.000 2.401 84 R HA 0.455 4.795 4.340 -0.000 0.000 0.299 84 R C 0.091 176.339 176.300 -0.086 0.000 1.064 84 R CA -0.403 55.639 56.100 -0.097 0.000 1.000 84 R CB 1.260 31.523 30.300 -0.061 0.000 0.973 84 R HN -0.047 nan 8.270 nan 0.000 0.438 85 V N 2.555 122.455 119.914 -0.023 0.000 2.837 85 V HA 0.025 4.145 4.120 -0.000 0.000 0.310 85 V C 0.607 176.744 176.094 0.072 0.000 1.059 85 V CA -0.323 62.014 62.300 0.063 0.000 1.004 85 V CB 1.816 33.672 31.823 0.056 0.000 1.045 85 V HN 0.893 nan 8.190 nan 0.000 0.465 86 D N 1.392 121.860 120.400 0.113 0.000 2.216 86 D HA 0.092 4.732 4.640 -0.000 0.000 0.208 86 D C 0.063 176.378 176.300 0.025 0.000 0.960 86 D CA 1.202 55.243 54.000 0.068 0.000 0.861 86 D CB 1.182 42.030 40.800 0.080 0.000 0.985 86 D HN 0.240 nan 8.370 nan 0.000 0.493 87 V N 0.164 120.082 119.914 0.008 0.000 3.012 87 V HA 0.315 4.435 4.120 -0.000 0.000 0.307 87 V C -1.430 174.629 176.094 -0.060 0.000 1.166 87 V CA -0.409 61.873 62.300 -0.030 0.000 0.974 87 V CB 2.499 34.294 31.823 -0.047 0.000 1.040 87 V HN -0.091 nan 8.190 nan 0.000 0.428 88 T N 6.935 121.455 114.554 -0.057 0.000 2.786 88 T HA 0.621 4.971 4.350 -0.000 0.000 0.283 88 T C -0.481 174.176 174.700 -0.071 0.000 0.992 88 T CA -0.062 61.999 62.100 -0.065 0.000 0.954 88 T CB 0.935 69.793 68.868 -0.017 0.000 0.934 88 T HN 0.484 nan 8.240 nan 0.000 0.440 89 I N 3.156 123.656 120.570 -0.117 0.000 2.339 89 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 89 I C -0.419 175.748 176.117 0.083 0.000 0.994 89 I CA -0.892 60.384 61.300 -0.040 0.000 1.191 89 I CB 1.310 39.257 38.000 -0.088 0.000 1.343 89 I HN 0.472 nan 8.210 nan 0.000 0.458 90 D N 6.697 127.130 120.400 0.054 0.000 2.295 90 D HA 0.337 4.976 4.640 -0.000 0.000 0.248 90 D C -0.415 175.879 176.300 -0.009 0.000 1.154 90 D CA 0.013 54.042 54.000 0.049 0.000 0.857 90 D CB 1.950 42.762 40.800 0.020 0.000 1.117 90 D HN 0.032 nan 8.370 nan 0.000 0.468 91 V N 2.404 122.289 119.914 -0.047 0.000 2.604 91 V HA 0.297 4.417 4.120 -0.000 0.000 0.305 91 V C 0.150 176.005 176.094 -0.399 0.000 1.043 91 V CA -0.967 61.140 62.300 -0.323 0.000 0.888 91 V CB 2.280 33.761 31.823 -0.569 0.000 0.995 91 V HN 0.225 nan 8.190 nan 0.000 0.429 92 V N 4.777 124.384 119.914 -0.511 0.000 2.348 92 V HA 0.265 4.385 4.120 -0.000 0.000 0.270 92 V C -0.543 175.358 176.094 -0.322 0.000 1.037 92 V CA -0.436 61.664 62.300 -0.332 0.000 0.872 92 V CB 0.605 32.212 31.823 -0.360 0.000 1.002 92 V HN 0.788 nan 8.190 nan 0.000 0.464 93 Y N 3.893 124.171 120.300 -0.037 0.000 2.724 93 Y HA 0.179 4.729 4.550 -0.000 0.000 0.354 93 Y C 0.991 176.899 175.900 0.013 0.000 1.270 93 Y CA -0.699 57.386 58.100 -0.025 0.000 1.902 93 Y CB -0.217 38.222 38.460 -0.035 0.000 1.981 93 Y HN 0.813 nan 8.280 nan 0.000 0.428 94 D N -1.221 119.248 120.400 0.116 0.000 2.538 94 D HA 0.146 4.786 4.640 -0.000 0.000 0.231 94 D C 0.882 177.247 176.300 0.108 0.000 1.229 94 D CA -0.324 53.753 54.000 0.128 0.000 0.828 94 D CB -0.105 40.782 40.800 0.144 0.000 1.035 94 D HN 0.338 nan 8.370 nan 0.000 0.495 95 G N 0.092 108.946 108.800 0.090 0.000 2.491 95 G HA2 0.330 4.290 3.960 -0.000 0.000 0.238 95 G HA3 0.330 4.290 3.960 -0.000 0.000 0.238 95 G C 1.163 176.104 174.900 0.067 0.000 1.277 95 G CA -0.111 45.026 45.100 0.062 0.000 0.851 95 G HN 0.241 nan 8.290 nan 0.000 0.573 96 A N 1.187 124.034 122.820 0.045 0.000 1.972 96 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 96 A C 1.644 179.264 177.584 0.059 0.000 1.169 96 A CA 1.844 53.906 52.037 0.043 0.000 0.635 96 A CB -0.011 18.999 19.000 0.017 0.000 0.810 96 A HN 0.542 nan 8.150 nan 0.000 0.446 97 D N -0.990 119.443 120.400 0.056 0.000 2.363 97 D HA 0.110 4.750 4.640 -0.000 0.000 0.214 97 D C 1.436 177.769 176.300 0.056 0.000 1.093 97 D CA -0.171 53.862 54.000 0.056 0.000 0.837 97 D CB 0.247 41.073 40.800 0.044 0.000 0.948 97 D HN 0.324 nan 8.370 nan 0.000 0.507 98 L N 1.162 122.422 121.223 0.061 0.000 1.990 98 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 98 L C 2.048 178.890 176.870 -0.048 0.000 1.072 98 L CA 1.998 56.842 54.840 0.006 0.000 0.755 98 L CB -0.538 41.525 42.059 0.007 0.000 0.889 98 L HN 0.152 nan 8.230 nan 0.000 0.432 99 H N -0.960 118.118 119.070 0.013 0.000 2.423 99 H HA -0.142 4.413 4.556 -0.000 0.000 0.297 99 H C 2.112 177.444 175.328 0.007 0.000 1.075 99 H CA 1.604 57.657 56.048 0.009 0.000 1.342 99 H CB 0.216 29.985 29.762 0.010 0.000 1.395 99 H HN 0.584 nan 8.280 nan 0.000 0.530 100 E N 0.621 120.888 120.200 0.110 0.000 2.072 100 E HA -0.103 4.246 4.350 -0.000 0.000 0.191 100 E C 2.329 178.948 176.600 0.031 0.000 0.985 100 E CA 0.731 57.168 56.400 0.062 0.000 0.801 100 E CB 0.273 30.003 29.700 0.051 0.000 0.750 100 E HN 0.078 nan 8.360 nan 0.000 0.452 101 V N 1.287 121.210 119.914 0.015 0.000 2.343 101 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 101 V C 2.417 178.504 176.094 -0.012 0.000 1.051 101 V CA 1.816 64.114 62.300 -0.004 0.000 1.036 101 V CB -0.834 30.979 31.823 -0.016 0.000 0.654 101 V HN 0.425 nan 8.190 nan 0.000 0.451 102 A N 0.010 122.813 122.820 -0.028 0.000 1.865 102 A HA -0.247 4.072 4.320 -0.000 0.000 0.217 102 A C 2.494 180.073 177.584 -0.008 0.000 1.191 102 A CA 2.539 54.553 52.037 -0.037 0.000 0.623 102 A CB -0.892 18.060 19.000 -0.079 0.000 0.826 102 A HN 0.534 nan 8.150 nan 0.000 0.444 103 S N -0.054 115.654 115.700 0.013 0.000 2.359 103 S HA -0.134 4.335 4.470 -0.000 0.000 0.224 103 S C 1.838 176.445 174.600 0.011 0.000 1.035 103 S CA 1.645 59.857 58.200 0.020 0.000 1.018 103 S CB -0.518 62.701 63.200 0.033 0.000 0.876 103 S HN 0.464 nan 8.310 nan 0.000 0.448 104 L N 1.260 122.489 121.223 0.010 0.000 2.093 104 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 104 L C 2.778 179.649 176.870 0.001 0.000 1.085 104 L CA 1.494 56.337 54.840 0.006 0.000 0.755 104 L CB -0.903 41.159 42.059 0.005 0.000 0.904 104 L HN 0.473 nan 8.230 nan 0.000 0.435 105 T N -3.215 111.338 114.554 -0.001 0.000 3.100 105 T HA 0.360 4.710 4.350 -0.000 0.000 0.253 105 T C 1.059 175.757 174.700 -0.003 0.000 1.118 105 T CA 0.252 62.351 62.100 -0.002 0.000 1.058 105 T CB -0.108 68.760 68.868 -0.000 0.000 0.953 105 T HN 0.472 nan 8.240 nan 0.000 0.515 109 P HA 0.011 nan 4.420 nan 0.000 0.218 109 P C 1.735 178.948 177.300 -0.146 0.000 1.148 109 P CA 1.757 64.733 63.100 -0.208 0.000 0.822 109 P CB -0.295 31.189 31.700 -0.360 0.000 0.784 110 A N -0.247 122.511 122.820 -0.102 0.000 1.902 110 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 110 A C 2.267 179.801 177.584 -0.084 0.000 1.181 110 A CA 1.479 53.467 52.037 -0.082 0.000 0.623 110 A CB -1.191 17.780 19.000 -0.048 0.000 0.818 110 A HN 0.127 nan 8.150 nan 0.000 0.443 111 Q N -0.368 119.392 119.800 -0.067 0.000 2.167 111 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 111 Q C 2.333 178.299 176.000 -0.057 0.000 0.970 111 Q CA 1.437 57.209 55.803 -0.052 0.000 0.855 111 Q CB -0.547 28.170 28.738 -0.036 0.000 0.911 111 Q HN 0.518 nan 8.270 nan 0.000 0.438 112 V N 1.287 121.154 119.914 -0.080 0.000 2.261 112 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 112 V C 2.336 178.355 176.094 -0.125 0.000 1.047 112 V CA 1.572 63.826 62.300 -0.078 0.000 1.015 112 V CB -0.564 31.202 31.823 -0.095 0.000 0.642 112 V HN 0.247 nan 8.190 nan 0.000 0.446 113 I N 0.575 120.991 120.570 -0.257 0.000 2.179 113 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 113 I C 2.671 178.637 176.117 -0.252 0.000 1.088 113 I CA 1.606 62.602 61.300 -0.506 0.000 1.357 113 I CB -0.654 37.000 38.000 -0.577 0.000 1.051 113 I HN 0.275 nan 8.210 nan 0.000 0.409 114 A N 0.673 123.417 122.820 -0.127 0.000 1.902 114 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 114 A C 2.529 180.116 177.584 0.005 0.000 1.181 114 A CA 1.907 53.916 52.037 -0.046 0.000 0.623 114 A CB -0.836 18.142 19.000 -0.037 0.000 0.818 114 A HN 0.438 nan 8.150 nan 0.000 0.443 115 A N -1.618 121.213 122.820 0.018 0.000 1.898 115 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 115 A C 2.136 179.813 177.584 0.156 0.000 1.181 115 A CA 1.569 53.642 52.037 0.060 0.000 0.620 115 A CB -0.939 18.094 19.000 0.056 0.000 0.819 115 A HN 0.727 nan 8.150 nan 0.000 0.442 116 H N 0.244 119.378 119.070 0.106 0.000 2.387 116 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 116 H C 2.194 177.760 175.328 0.397 0.000 1.090 116 H CA 2.113 58.330 56.048 0.282 0.000 1.332 116 H CB 0.164 29.991 29.762 0.108 0.000 1.386 116 H HN 0.612 nan 8.280 nan 0.000 0.516 117 T N -3.069 111.634 114.554 0.249 0.000 3.067 117 T HA 0.079 4.429 4.350 -0.000 0.000 0.257 117 T C 2.154 176.947 174.700 0.156 0.000 1.105 117 T CA 0.595 62.844 62.100 0.247 0.000 1.104 117 T CB -0.165 68.822 68.868 0.199 0.000 0.925 117 T HN 0.295 nan 8.240 nan 0.000 0.498 118 G N 1.094 109.953 108.800 0.098 0.000 2.464 118 G HA2 0.167 4.127 3.960 -0.000 0.000 0.217 118 G HA3 0.167 4.127 3.960 -0.000 0.000 0.217 118 G C 0.502 175.408 174.900 0.011 0.000 1.138 118 G CA 0.349 45.474 45.100 0.042 0.000 0.793 118 G HN 0.532 nan 8.290 nan 0.000 0.539 119 T N 2.301 116.850 114.554 -0.009 0.000 2.792 119 T HA 0.509 4.859 4.350 -0.000 0.000 0.280 119 T C -2.762 171.884 174.700 -0.090 0.000 0.990 119 T CA -1.094 60.949 62.100 -0.095 0.000 0.960 119 T CB 2.640 71.392 68.868 -0.192 0.000 0.939 119 T HN -0.124 nan 8.240 nan 0.000 0.439 120 P HA 0.280 nan 4.420 nan 0.000 0.272 120 P C -1.051 176.382 177.300 0.223 0.000 1.223 120 P CA -0.476 62.728 63.100 0.173 0.000 0.784 120 P CB 0.539 32.341 31.700 0.170 0.000 0.923 121 W N 1.183 122.656 121.300 0.289 0.000 2.627 121 W HA 0.569 5.229 4.660 -0.000 0.000 0.339 121 W C 0.576 177.075 176.519 -0.033 0.000 1.058 121 W CA -0.484 56.977 57.345 0.193 0.000 1.223 121 W CB 1.169 30.724 29.460 0.157 0.000 1.389 121 W HN 0.177 nan 8.180 nan 0.000 0.541 122 R N 1.550 121.940 120.500 -0.183 0.000 2.460 122 R HA 0.555 4.895 4.340 -0.000 0.000 0.303 122 R C -0.895 175.260 176.300 -0.241 0.000 0.968 122 R CA -0.762 54.888 56.100 -0.750 0.000 0.889 122 R CB 1.582 31.071 30.300 -1.351 0.000 1.123 122 R HN 0.484 nan 8.270 nan 0.000 0.455 123 V N 5.975 125.748 119.914 -0.235 0.000 2.415 123 V HA 0.299 4.419 4.120 -0.000 0.000 0.267 123 V C 0.770 176.830 176.094 -0.058 0.000 1.042 123 V CA 0.663 62.901 62.300 -0.104 0.000 1.000 123 V CB 0.586 32.351 31.823 -0.097 0.000 1.015 123 V HN 0.990 nan 8.190 nan 0.000 0.478 124 G N 6.429 115.256 108.800 0.044 0.000 2.425 124 G HA2 0.159 4.118 3.960 -0.000 0.000 0.213 124 G HA3 0.159 4.118 3.960 -0.000 0.000 0.213 124 G C 0.202 175.294 174.900 0.320 0.000 1.201 124 G CA 1.045 46.272 45.100 0.212 0.000 0.799 124 G HN 1.048 nan 8.290 nan 0.000 0.534 125 F N -2.308 117.693 119.950 0.085 0.000 2.693 125 F HA 0.692 5.218 4.527 -0.000 0.000 0.309 125 F C -1.035 174.847 175.800 0.137 0.000 1.129 125 F CA -2.422 55.612 58.000 0.057 0.000 0.948 125 F CB 0.432 39.423 39.000 -0.015 0.000 1.315 125 F HN -0.060 nan 8.300 nan 0.000 0.447 126 C N 1.214 120.655 119.300 0.236 0.000 2.366 126 C HA 1.025 5.484 4.460 -0.000 0.000 0.345 126 C C 0.624 175.800 174.990 0.311 0.000 1.209 126 C CA 0.364 59.512 59.018 0.217 0.000 2.050 126 C CB 0.549 28.367 27.740 0.131 0.000 2.359 126 C HN 1.298 nan 8.230 nan 0.000 0.527 127 G N 0.261 109.293 108.800 0.387 0.000 2.430 127 G HA2 0.509 4.469 3.960 -0.000 0.000 0.300 127 G HA3 0.509 4.469 3.960 -0.000 0.000 0.300 127 G C -0.402 174.715 174.900 0.361 0.000 1.330 127 G CA 0.316 45.627 45.100 0.350 0.000 0.813 127 G HN 1.102 nan 8.290 nan 0.000 0.487 128 F N -1.260 118.691 119.950 0.002 0.000 2.559 128 F HA -0.128 4.399 4.527 -0.000 0.000 0.681 128 F C 0.394 176.074 175.800 -0.200 0.000 0.488 128 F CA 3.085 60.953 58.000 -0.220 0.000 0.759 128 F CB -1.046 37.525 39.000 -0.715 0.000 1.634 128 F HN 2.173 nan 8.300 nan 0.000 0.264 129 A N -0.893 121.849 122.820 -0.130 0.000 2.608 129 A HA 0.682 5.002 4.320 -0.000 0.000 0.292 129 A C -2.913 174.587 177.584 -0.141 0.000 1.066 129 A CA -0.734 51.181 52.037 -0.204 0.000 0.676 129 A CB 0.908 19.798 19.000 -0.184 0.000 1.277 129 A HN -0.022 nan 8.150 nan 0.000 0.413 130 P HA 0.352 nan 4.420 nan 0.000 0.263 130 P C 1.041 177.980 177.300 -0.602 0.000 1.195 130 P CA 2.132 64.832 63.100 -0.667 0.000 0.762 130 P CB 0.649 31.585 31.700 -1.272 0.000 0.799 131 G N 2.455 111.116 108.800 -0.231 0.000 2.176 131 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.253 131 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.253 131 G C -0.051 174.864 174.900 0.025 0.000 0.979 131 G CA -0.497 44.651 45.100 0.080 0.000 0.641 131 G HN 0.528 nan 8.290 nan 0.000 0.530 132 F N 2.473 122.361 119.950 -0.103 0.000 2.438 132 F HA 0.637 5.164 4.527 -0.000 0.000 0.360 132 F C 0.492 176.180 175.800 -0.186 0.000 1.118 132 F CA -0.239 57.650 58.000 -0.185 0.000 1.164 132 F CB 0.599 39.489 39.000 -0.182 0.000 1.131 132 F HN 0.426 nan 8.300 nan 0.000 0.527 133 A N 6.177 128.611 122.820 -0.644 0.000 2.304 133 A HA 0.481 4.801 4.320 -0.000 0.000 0.323 133 A C -1.704 175.510 177.584 -0.617 0.000 1.195 133 A CA -0.487 51.308 52.037 -0.403 0.000 0.826 133 A CB 0.164 19.010 19.000 -0.257 0.000 1.184 133 A HN 0.687 nan 8.150 nan 0.000 0.496 134 Y N 2.570 122.549 120.300 -0.535 0.000 2.452 134 Y HA 0.367 4.917 4.550 -0.000 0.000 0.348 134 Y C 0.219 175.969 175.900 -0.250 0.000 0.985 134 Y CA 0.191 57.968 58.100 -0.539 0.000 1.214 134 Y CB 0.624 38.249 38.460 -1.391 0.000 1.136 134 Y HN 0.484 nan 8.280 nan 0.000 0.523 135 L N 5.542 126.822 121.223 0.095 0.000 2.312 135 L HA 0.696 5.036 4.340 -0.000 0.000 0.281 135 L C -0.016 177.207 176.870 0.587 0.000 1.070 135 L CA -1.016 53.969 54.840 0.243 0.000 0.805 135 L CB 0.749 42.877 42.059 0.116 0.000 1.174 135 L HN 0.396 nan 8.230 nan 0.000 0.434 136 V N -1.921 118.318 119.914 0.542 0.000 3.126 136 V HA 0.611 4.731 4.120 -0.000 0.000 0.314 136 V C -0.462 175.805 176.094 0.287 0.000 1.138 136 V CA -0.752 61.834 62.300 0.477 0.000 1.034 136 V CB 1.895 33.935 31.823 0.361 0.000 1.075 136 V HN 0.817 nan 8.190 nan 0.000 0.442 137 D N -0.268 120.203 120.400 0.118 0.000 3.041 137 D HA -0.117 4.522 4.640 -0.000 0.000 0.220 137 D C 0.549 176.693 176.300 -0.259 0.000 1.157 137 D CA 1.545 55.565 54.000 0.033 0.000 0.876 137 D CB -1.432 39.521 40.800 0.255 0.000 1.107 137 D HN 1.317 nan 8.370 nan 0.000 0.422 138 G N -0.337 107.925 108.800 -0.898 0.000 2.510 138 G HA2 0.293 4.253 3.960 -0.000 0.000 0.280 138 G HA3 0.293 4.253 3.960 -0.000 0.000 0.280 138 G C -0.276 174.104 174.900 -0.867 0.000 1.386 138 G CA -0.329 43.708 45.100 -1.772 0.000 1.047 138 G HN 0.080 nan 8.290 nan 0.000 0.527 139 D N 0.334 120.365 120.400 -0.615 0.000 2.389 139 D HA 0.204 4.844 4.640 -0.000 0.000 0.263 139 D C 1.510 177.735 176.300 -0.125 0.000 1.255 139 D CA 0.375 54.240 54.000 -0.225 0.000 0.914 139 D CB 1.248 42.003 40.800 -0.074 0.000 1.116 139 D HN 0.298 nan 8.370 nan 0.000 0.502 140 A N 5.015 127.770 122.820 -0.107 0.000 2.070 140 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 140 A C 2.103 179.675 177.584 -0.020 0.000 1.159 140 A CA 1.044 53.045 52.037 -0.060 0.000 0.656 140 A CB -0.064 18.896 19.000 -0.067 0.000 0.800 140 A HN 0.582 nan 8.150 nan 0.000 0.453 141 R N -0.571 119.921 120.500 -0.013 0.000 2.152 141 R HA 0.014 4.354 4.340 -0.000 0.000 0.232 141 R C 1.586 177.900 176.300 0.024 0.000 1.117 141 R CA 0.996 57.097 56.100 0.001 0.000 0.981 141 R CB -0.441 29.858 30.300 -0.002 0.000 0.870 141 R HN 0.561 nan 8.270 nan 0.000 0.451 142 L N 0.662 121.923 121.223 0.063 0.000 2.465 142 L HA -0.049 4.291 4.340 -0.000 0.000 0.224 142 L C 0.380 177.293 176.870 0.073 0.000 1.145 142 L CA 0.294 55.196 54.840 0.103 0.000 0.834 142 L CB -0.262 41.941 42.059 0.240 0.000 0.944 142 L HN 0.189 nan 8.230 nan 0.000 0.451 143 Q N 0.962 120.788 119.800 0.043 0.000 2.275 143 Q HA 0.060 4.400 4.340 -0.000 0.000 0.293 143 Q C -0.613 175.379 176.000 -0.012 0.000 1.129 143 Q CA 0.262 56.068 55.803 0.004 0.000 0.971 143 Q CB 0.919 29.646 28.738 -0.019 0.000 1.098 143 Q HN 0.042 nan 8.270 nan 0.000 0.386 144 V N 5.741 125.637 119.914 -0.031 0.000 2.789 144 V HA 0.533 4.653 4.120 -0.000 0.000 0.311 144 V C -2.251 173.810 176.094 -0.056 0.000 1.073 144 V CA -2.179 60.100 62.300 -0.034 0.000 0.921 144 V CB 2.470 34.277 31.823 -0.027 0.000 1.009 144 V HN 0.664 nan 8.190 nan 0.000 0.426 145 P HA 0.313 nan 4.420 nan 0.000 0.276 145 P C -0.539 176.737 177.300 -0.040 0.000 1.252 145 P CA -0.482 62.598 63.100 -0.033 0.000 0.802 145 P CB 0.801 32.497 31.700 -0.007 0.000 1.035 146 R N 0.410 120.892 120.500 -0.031 0.000 2.827 146 R HA 0.140 4.480 4.340 -0.000 0.000 0.269 146 R C 0.939 177.262 176.300 0.038 0.000 1.048 146 R CA -0.169 55.933 56.100 0.002 0.000 1.173 146 R CB 0.280 30.614 30.300 0.057 0.000 1.070 146 R HN 0.459 nan 8.270 nan 0.000 0.498 147 R N 0.647 121.189 120.500 0.070 0.000 2.643 147 R HA 0.026 4.366 4.340 -0.000 0.000 0.270 147 R C 1.125 177.460 176.300 0.058 0.000 1.061 147 R CA 0.204 56.340 56.100 0.061 0.000 1.107 147 R CB 0.561 30.903 30.300 0.070 0.000 0.999 147 R HN 0.743 nan 8.270 nan 0.000 0.460 148 A N 2.703 125.549 122.820 0.044 0.000 1.873 148 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 148 A C 0.644 178.255 177.584 0.044 0.000 1.193 148 A CA 1.415 53.475 52.037 0.039 0.000 0.629 148 A CB -0.104 18.914 19.000 0.030 0.000 0.826 148 A HN 0.756 nan 8.150 nan 0.000 0.447 149 E N -0.594 119.631 120.200 0.043 0.000 2.248 149 E HA 0.457 4.807 4.350 -0.000 0.000 0.267 149 E C -2.791 173.838 176.600 0.049 0.000 0.877 149 E CA -2.429 53.997 56.400 0.043 0.000 0.759 149 E CB 1.715 31.433 29.700 0.031 0.000 1.182 149 E HN 0.145 nan 8.360 nan 0.000 0.418 150 P HA 0.121 nan 4.420 nan 0.000 0.272 150 P C -0.730 176.588 177.300 0.029 0.000 1.223 150 P CA -0.158 62.977 63.100 0.058 0.000 0.784 150 P CB 0.598 32.341 31.700 0.072 0.000 0.923 151 R N 0.433 120.940 120.500 0.011 0.000 2.539 151 R HA 0.169 4.509 4.340 -0.000 0.000 0.275 151 R C 1.407 177.695 176.300 -0.020 0.000 1.077 151 R CA -0.062 56.028 56.100 -0.016 0.000 1.097 151 R CB 0.215 30.487 30.300 -0.048 0.000 1.018 151 R HN 0.458 nan 8.270 nan 0.000 0.483 152 T N 0.018 114.559 114.554 -0.022 0.000 2.857 152 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 152 T C 0.545 175.225 174.700 -0.034 0.000 1.048 152 T CA 1.329 63.417 62.100 -0.020 0.000 1.139 152 T CB 0.092 68.951 68.868 -0.016 0.000 0.874 152 T HN 0.514 nan 8.240 nan 0.000 0.455 153 S N 0.883 116.551 115.700 -0.053 0.000 2.677 153 S HA 0.556 5.026 4.470 -0.000 0.000 0.283 153 S C -0.997 173.534 174.600 -0.114 0.000 1.159 153 S CA -0.889 57.267 58.200 -0.072 0.000 1.001 153 S CB 1.355 64.523 63.200 -0.053 0.000 1.032 153 S HN 0.263 nan 8.310 nan 0.000 0.487 154 V N 3.326 123.132 119.914 -0.181 0.000 2.513 154 V HA 0.863 4.983 4.120 -0.000 0.000 0.299 154 V C -2.631 173.346 176.094 -0.195 0.000 1.035 154 V CA -2.395 59.746 62.300 -0.265 0.000 0.889 154 V CB 1.364 32.855 31.823 -0.554 0.000 0.988 154 V HN 0.731 nan 8.190 nan 0.000 0.440 155 P HA 0.266 nan 4.420 nan 0.000 0.272 155 P C -0.217 177.065 177.300 -0.029 0.000 1.240 155 P CA -0.058 62.995 63.100 -0.079 0.000 0.791 155 P CB 0.901 32.548 31.700 -0.089 0.000 0.978 156 A N 1.074 123.899 122.820 0.009 0.000 2.438 156 A HA 0.481 4.801 4.320 -0.000 0.000 0.280 156 A C 1.270 178.900 177.584 0.077 0.000 1.160 156 A CA 0.540 52.613 52.037 0.061 0.000 0.821 156 A CB -1.568 17.465 19.000 0.054 0.000 1.101 156 A HN 0.861 nan 8.150 nan 0.000 0.515 157 G N 1.070 109.937 108.800 0.112 0.000 2.154 157 G HA2 0.219 4.179 3.960 -0.000 0.000 0.186 157 G HA3 0.219 4.179 3.960 -0.000 0.000 0.186 157 G C 0.385 175.359 174.900 0.123 0.000 1.000 157 G CA -0.026 45.143 45.100 0.114 0.000 0.664 157 G HN 2.013 nan 8.290 nan 0.000 0.513 158 A N 0.341 123.242 122.820 0.135 0.000 2.491 158 A HA 0.614 4.934 4.320 -0.000 0.000 0.261 158 A C 0.599 178.269 177.584 0.143 0.000 1.101 158 A CA 0.306 52.417 52.037 0.124 0.000 0.772 158 A CB 0.673 19.708 19.000 0.058 0.000 1.043 158 A HN 1.146 nan 8.150 nan 0.000 0.501 159 V N 2.716 122.642 119.914 0.021 0.000 2.383 159 V HA 0.600 4.720 4.120 -0.000 0.000 0.275 159 V C 0.650 176.704 176.094 -0.067 0.000 1.036 159 V CA 0.457 62.699 62.300 -0.097 0.000 0.889 159 V CB 0.476 32.136 31.823 -0.273 0.000 0.985 159 V HN 1.184 nan 8.190 nan 0.000 0.459 160 A N 5.693 128.516 122.820 0.005 0.000 2.532 160 A HA 0.998 5.318 4.320 -0.000 0.000 0.290 160 A C -1.298 176.358 177.584 0.120 0.000 1.143 160 A CA -0.707 51.421 52.037 0.152 0.000 0.728 160 A CB 1.709 20.995 19.000 0.477 0.000 1.317 160 A HN 0.685 nan 8.150 nan 0.000 0.414 161 L N -0.410 120.860 121.223 0.078 0.000 2.388 161 L HA 0.844 5.184 4.340 -0.000 0.000 0.264 161 L C -0.260 176.386 176.870 -0.373 0.000 0.998 161 L CA -0.586 54.175 54.840 -0.130 0.000 0.817 161 L CB 2.379 44.387 42.059 -0.085 0.000 1.338 161 L HN 1.084 nan 8.230 nan 0.000 0.414 162 A N 1.560 123.971 122.820 -0.681 0.000 2.518 162 A HA 0.662 4.982 4.320 -0.000 0.000 0.295 162 A C 0.036 177.376 177.584 -0.408 0.000 1.052 162 A CA 0.147 51.741 52.037 -0.738 0.000 0.824 162 A CB 0.997 19.036 19.000 -1.603 0.000 1.325 162 A HN 1.144 nan 8.150 nan 0.000 0.394 163 G N 2.477 111.151 108.800 -0.210 0.000 2.622 163 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.307 163 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.307 163 G C 0.830 175.622 174.900 -0.179 0.000 1.226 163 G CA 1.337 46.352 45.100 -0.142 0.000 0.997 163 G HN 1.962 nan 8.290 nan 0.000 0.551 164 E N 0.280 120.268 120.200 -0.353 0.000 2.489 164 E HA 0.346 4.696 4.350 -0.000 0.000 0.193 164 E C 0.170 176.619 176.600 -0.252 0.000 1.057 164 E CA -0.005 56.190 56.400 -0.341 0.000 0.866 164 E CB -0.026 29.409 29.700 -0.442 0.000 0.916 164 E HN 0.373 nan 8.360 nan 0.000 0.500 165 F N 0.769 120.768 119.950 0.081 0.000 2.483 165 F HA 0.511 5.038 4.527 -0.000 0.000 0.329 165 F C 0.349 176.060 175.800 -0.148 0.000 1.064 165 F CA -1.263 56.783 58.000 0.077 0.000 0.986 165 F CB 1.905 40.967 39.000 0.103 0.000 1.218 165 F HN -0.187 nan 8.300 nan 0.000 0.484 166 S N -0.313 115.367 115.700 -0.032 0.000 2.568 166 S HA 0.924 5.394 4.470 -0.000 0.000 0.293 166 S C -0.607 173.973 174.600 -0.033 0.000 1.089 166 S CA -0.299 57.712 58.200 -0.315 0.000 0.945 166 S CB 1.667 64.105 63.200 -1.271 0.000 1.077 166 S HN 1.125 nan 8.310 nan 0.000 0.485 167 G N 0.804 109.589 108.800 -0.026 0.000 2.632 167 G HA2 0.534 4.493 3.960 -0.000 0.000 0.292 167 G HA3 0.534 4.493 3.960 -0.000 0.000 0.292 167 G C -2.047 172.591 174.900 -0.437 0.000 1.465 167 G CA -0.420 44.429 45.100 -0.418 0.000 0.824 167 G HN 0.832 nan 8.290 nan 0.000 0.509 168 V N 1.172 120.730 119.914 -0.593 0.000 2.409 168 V HA 0.336 4.455 4.120 -0.000 0.000 0.291 168 V C -0.809 175.083 176.094 -0.336 0.000 1.020 168 V CA -0.861 61.267 62.300 -0.288 0.000 0.848 168 V CB 1.000 32.769 31.823 -0.091 0.000 0.990 168 V HN 0.632 nan 8.190 nan 0.000 0.430 169 Y N 7.643 127.904 120.300 -0.065 0.000 2.605 169 Y HA 0.132 4.682 4.550 -0.000 0.000 0.336 169 Y C -0.942 175.009 175.900 0.086 0.000 1.111 169 Y CA -1.265 56.899 58.100 0.108 0.000 1.422 169 Y CB 0.729 39.220 38.460 0.051 0.000 1.193 169 Y HN 0.512 nan 8.280 nan 0.000 0.526 170 P HA -0.128 nan 4.420 nan 0.000 0.217 170 P C -0.101 177.299 177.300 0.167 0.000 1.151 170 P CA 1.370 64.575 63.100 0.175 0.000 0.828 170 P CB 0.418 32.216 31.700 0.163 0.000 0.788 171 R N -0.974 119.632 120.500 0.177 0.000 2.950 171 R HA 0.444 4.784 4.340 -0.000 0.000 0.253 171 R C -0.261 176.102 176.300 0.105 0.000 1.168 171 R CA -0.953 55.219 56.100 0.120 0.000 1.014 171 R CB 0.417 30.770 30.300 0.087 0.000 1.228 171 R HN -0.180 nan 8.270 nan 0.000 0.487 172 Q N 1.547 121.377 119.800 0.050 0.000 2.297 172 Q HA 0.229 4.569 4.340 -0.000 0.000 0.267 172 Q C -1.080 174.928 176.000 0.013 0.000 1.006 172 Q CA 0.213 56.021 55.803 0.010 0.000 0.896 172 Q CB 0.683 29.416 28.738 -0.008 0.000 1.186 172 Q HN 0.730 nan 8.270 nan 0.000 0.392 173 S N 3.712 119.409 115.700 -0.005 0.000 2.611 173 S HA 0.625 5.095 4.470 -0.000 0.000 0.268 173 S C -3.038 171.555 174.600 -0.012 0.000 1.156 173 S CA -1.249 56.963 58.200 0.020 0.000 0.817 173 S CB 1.759 65.025 63.200 0.109 0.000 1.122 173 S HN 0.503 nan 8.310 nan 0.000 0.466 174 P HA 0.525 nan 4.420 nan 0.000 0.271 174 P C -0.141 177.201 177.300 0.071 0.000 1.218 174 P CA 0.150 63.261 63.100 0.019 0.000 0.780 174 P CB 0.678 32.401 31.700 0.037 0.000 0.901 175 G N -0.033 108.747 108.800 -0.035 0.000 2.768 175 G HA2 0.478 4.438 3.960 -0.000 0.000 0.297 175 G HA3 0.478 4.438 3.960 -0.000 0.000 0.297 175 G C 0.141 175.063 174.900 0.037 0.000 1.430 175 G CA -0.492 44.582 45.100 -0.043 0.000 1.030 175 G HN 0.480 nan 8.290 nan 0.000 0.553 176 G N -0.249 108.646 108.800 0.159 0.000 3.126 176 G HA2 0.300 4.260 3.960 -0.000 0.000 0.224 176 G HA3 0.300 4.260 3.960 -0.000 0.000 0.224 176 G C 0.012 175.128 174.900 0.359 0.000 1.142 176 G CA -0.373 44.859 45.100 0.221 0.000 0.759 176 G HN 0.385 nan 8.290 nan 0.000 0.550 177 W N 0.244 121.591 121.300 0.079 0.000 2.215 177 W HA 0.584 5.244 4.660 -0.000 0.000 0.342 177 W C 0.255 176.811 176.519 0.062 0.000 1.237 177 W CA -1.277 56.121 57.345 0.088 0.000 1.283 177 W CB 0.575 30.114 29.460 0.133 0.000 1.131 177 W HN -0.126 nan 8.180 nan 0.000 0.606 178 Q N 1.498 121.422 119.800 0.208 0.000 2.323 178 Q HA 0.301 4.641 4.340 -0.000 0.000 0.257 178 Q C -0.688 175.379 176.000 0.112 0.000 1.022 178 Q CA 0.147 56.013 55.803 0.105 0.000 0.919 178 Q CB 0.051 28.806 28.738 0.028 0.000 1.220 178 Q HN 0.267 nan 8.270 nan 0.000 0.427 179 L N 5.867 127.142 121.223 0.087 0.000 2.315 179 L HA 0.249 4.589 4.340 -0.000 0.000 0.283 179 L C 1.061 177.946 176.870 0.025 0.000 1.089 179 L CA -0.134 54.741 54.840 0.060 0.000 0.833 179 L CB 0.178 42.256 42.059 0.032 0.000 1.170 179 L HN 0.747 nan 8.230 nan 0.000 0.442 180 I N -0.921 119.641 120.570 -0.013 0.000 4.035 180 I HA 0.570 4.739 4.170 -0.000 0.000 0.321 180 I C 0.781 176.914 176.117 0.026 0.000 1.289 180 I CA 0.059 61.360 61.300 0.000 0.000 1.236 180 I CB 0.591 38.561 38.000 -0.051 0.000 1.076 180 I HN 0.617 nan 8.210 nan 0.000 0.418 181 G N 1.023 109.777 108.800 -0.077 0.000 2.348 181 G HA2 0.364 4.324 3.960 -0.000 0.000 0.296 181 G HA3 0.364 4.324 3.960 -0.000 0.000 0.296 181 G C -1.773 173.084 174.900 -0.071 0.000 1.258 181 G CA -0.228 44.783 45.100 -0.148 0.000 0.868 181 G HN 0.528 nan 8.290 nan 0.000 0.488 182 H N -1.406 117.542 119.070 -0.204 0.000 3.012 182 H HA 0.802 5.358 4.556 -0.000 0.000 0.367 182 H C -1.752 173.510 175.328 -0.109 0.000 1.211 182 H CA -0.200 55.778 56.048 -0.117 0.000 1.139 182 H CB 1.787 31.510 29.762 -0.065 0.000 1.838 182 H HN 0.723 nan 8.280 nan 0.000 0.550 183 T N 0.244 114.767 114.554 -0.052 0.000 2.924 183 T HA 0.212 4.561 4.350 -0.000 0.000 0.291 183 T C -0.066 174.668 174.700 0.057 0.000 1.045 183 T CA -0.512 61.549 62.100 -0.066 0.000 1.015 183 T CB 1.238 70.103 68.868 -0.005 0.000 1.103 183 T HN 0.647 nan 8.240 nan 0.000 0.496 184 D N 1.587 122.004 120.400 0.028 0.000 2.349 184 D HA 0.266 4.906 4.640 -0.000 0.000 0.214 184 D C 0.731 177.054 176.300 0.037 0.000 1.063 184 D CA 0.038 54.072 54.000 0.057 0.000 0.847 184 D CB 0.368 41.197 40.800 0.048 0.000 0.933 184 D HN 0.663 nan 8.370 nan 0.000 0.513 185 A N 0.936 123.772 122.820 0.027 0.000 2.462 185 A HA 0.316 4.636 4.320 -0.000 0.000 0.243 185 A C 0.760 178.361 177.584 0.029 0.000 1.076 185 A CA -0.171 51.878 52.037 0.019 0.000 0.773 185 A CB 0.609 19.616 19.000 0.012 0.000 1.010 185 A HN -0.050 nan 8.150 nan 0.000 0.493 189 D N 4.866 124.910 120.400 -0.594 0.000 2.616 189 D HA 0.262 4.902 4.640 -0.000 0.000 0.238 189 D C -0.031 175.934 176.300 -0.558 0.000 1.354 189 D CA -0.259 53.507 54.000 -0.389 0.000 0.970 189 D CB 2.271 42.961 40.800 -0.184 0.000 1.369 189 D HN 0.350 nan 8.370 nan 0.000 0.585 190 V N 4.136 123.799 119.914 -0.419 0.000 2.720 190 V HA -0.166 3.954 4.120 -0.000 0.000 0.256 190 V C 1.384 177.379 176.094 -0.165 0.000 1.082 190 V CA 1.806 63.941 62.300 -0.275 0.000 1.101 190 V CB -0.412 31.385 31.823 -0.044 0.000 0.693 190 V HN 0.528 nan 8.190 nan 0.000 0.479 191 N N -1.099 117.521 118.700 -0.134 0.000 2.353 191 N HA 0.079 4.819 4.740 -0.000 0.000 0.185 191 N C 0.909 176.365 175.510 -0.090 0.000 1.098 191 N CA -0.186 52.812 53.050 -0.086 0.000 0.872 191 N CB 0.208 38.661 38.487 -0.057 0.000 0.970 191 N HN 0.346 nan 8.380 nan 0.000 0.467 192 R N 1.167 121.591 120.500 -0.127 0.000 2.539 192 R HA 0.043 4.383 4.340 -0.000 0.000 0.275 192 R C 0.265 176.506 176.300 -0.098 0.000 1.077 192 R CA -0.206 55.829 56.100 -0.109 0.000 1.097 192 R CB 0.578 30.796 30.300 -0.135 0.000 1.018 192 R HN 0.081 nan 8.270 nan 0.000 0.483 193 D N 2.542 122.902 120.400 -0.067 0.000 2.133 193 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 193 D C -0.185 176.084 176.300 -0.052 0.000 0.997 193 D CA 1.707 55.677 54.000 -0.050 0.000 0.840 193 D CB 0.256 41.035 40.800 -0.035 0.000 0.947 193 D HN 0.386 nan 8.370 nan 0.000 0.452 194 K N 0.682 121.045 120.400 -0.061 0.000 2.414 194 K HA 0.191 4.511 4.320 -0.000 0.000 0.251 194 K C -1.908 174.630 176.600 -0.105 0.000 1.037 194 K CA -1.591 54.662 56.287 -0.056 0.000 0.980 194 K CB 2.434 34.915 32.500 -0.032 0.000 1.280 194 K HN -0.186 nan 8.250 nan 0.000 0.451 195 P HA -0.216 nan 4.420 nan 0.000 0.214 195 P C -0.074 177.001 177.300 -0.376 0.000 1.163 195 P CA 1.046 63.912 63.100 -0.391 0.000 0.889 195 P CB 0.264 31.710 31.700 -0.424 0.000 0.790 196 A N -0.977 121.832 122.820 -0.019 0.000 2.289 196 A HA 0.250 4.570 4.320 -0.000 0.000 0.298 196 A C 1.015 178.630 177.584 0.051 0.000 1.208 196 A CA -0.421 51.721 52.037 0.176 0.000 0.845 196 A CB -0.111 19.056 19.000 0.279 0.000 1.125 196 A HN 0.082 nan 8.150 nan 0.000 0.517 197 L N 3.180 124.425 121.223 0.036 0.000 2.093 197 L HA 0.088 4.428 4.340 -0.000 0.000 0.208 197 L C 0.425 177.290 176.870 -0.010 0.000 1.085 197 L CA 1.714 56.553 54.840 -0.002 0.000 0.755 197 L CB -0.303 41.750 42.059 -0.010 0.000 0.904 197 L HN 0.636 nan 8.230 nan 0.000 0.435 198 L N 0.366 121.584 121.223 -0.009 0.000 2.287 198 L HA 0.382 4.722 4.340 -0.000 0.000 0.287 198 L C -0.400 176.464 176.870 -0.010 0.000 1.022 198 L CA -0.401 54.419 54.840 -0.033 0.000 0.814 198 L CB 1.221 43.231 42.059 -0.080 0.000 1.217 198 L HN -0.104 nan 8.230 nan 0.000 0.420 199 T N 3.001 117.548 114.554 -0.012 0.000 2.823 199 T HA 0.398 4.748 4.350 -0.000 0.000 0.279 199 T C -2.447 172.246 174.700 -0.012 0.000 0.998 199 T CA -1.450 60.653 62.100 0.004 0.000 0.994 199 T CB 1.758 70.631 68.868 0.008 0.000 0.960 199 T HN 0.286 nan 8.240 nan 0.000 0.448 200 P HA 0.359 nan 4.420 nan 0.000 0.262 200 P C 0.525 177.806 177.300 -0.032 0.000 1.182 200 P CA 1.001 64.103 63.100 0.002 0.000 0.761 200 P CB 0.075 31.806 31.700 0.051 0.000 0.795 204 V N 2.509 122.532 119.914 0.180 0.000 2.555 204 V HA 0.603 4.722 4.120 -0.000 0.000 0.302 204 V C -0.504 175.580 176.094 -0.016 0.000 1.038 204 V CA -0.954 61.325 62.300 -0.033 0.000 0.887 204 V CB 1.716 33.387 31.823 -0.254 0.000 0.991 204 V HN 0.425 nan 8.190 nan 0.000 0.434 205 Q N 2.439 122.168 119.800 -0.118 0.000 2.333 205 Q HA 0.630 4.969 4.340 -0.000 0.000 0.267 205 Q C -1.602 174.293 176.000 -0.175 0.000 1.012 205 Q CA -0.263 55.515 55.803 -0.042 0.000 0.824 205 Q CB 1.546 30.297 28.738 0.021 0.000 1.290 205 Q HN 0.565 nan 8.270 nan 0.000 0.449 206 F N 1.999 122.032 119.950 0.140 0.000 2.399 206 F HA 0.557 5.084 4.527 -0.000 0.000 0.334 206 F C 0.289 176.193 175.800 0.173 0.000 1.097 206 F CA -0.490 57.600 58.000 0.149 0.000 1.076 206 F CB 1.426 40.540 39.000 0.191 0.000 1.162 206 F HN 0.396 nan 8.300 nan 0.000 0.495 207 R N 1.896 122.607 120.500 0.351 0.000 2.532 207 R HA 0.754 5.094 4.340 -0.000 0.000 0.297 207 R C -1.181 175.292 176.300 0.288 0.000 0.984 207 R CA -0.777 55.474 56.100 0.252 0.000 0.884 207 R CB 1.363 31.747 30.300 0.139 0.000 1.182 207 R HN 0.791 nan 8.270 nan 0.000 0.442 208 A N 3.532 126.540 122.820 0.313 0.000 2.401 208 A HA 0.536 4.856 4.320 -0.000 0.000 0.259 208 A C -0.509 177.179 177.584 0.172 0.000 1.103 208 A CA -0.251 51.991 52.037 0.342 0.000 0.789 208 A CB 0.817 19.991 19.000 0.291 0.000 1.035 208 A HN 0.477 nan 8.150 nan 0.000 0.491 209 V N 0.000 119.986 119.914 0.120 0.000 2.409 209 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 209 V CA 0.000 62.336 62.300 0.060 0.000 1.235 209 V CB 0.000 31.838 31.823 0.026 0.000 1.184 209 V HN 0.000 nan 8.190 nan 0.000 0.556