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 1lnm_1_A DATA FIRST_RESID 5 DATA SEQUENCE DGAcPEVKPV DNFDWSQYHG KWWQVAAYPD HITKYGKcGW AEYTPEGKSV DATA SEQUENCE KVSRYSVIHG KEYFSEGTAY PVGDSKIGKI YHSYTIGGVT QEGVFNVLST DATA SEQUENCE DNKNYIIGYF cSYXXXXKGH MDLVWVLSRS MVLTGEAKTA VENYLIGSPV DATA SEQUENCE VDSQKLVYSD FSXXXcK 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.098 176.300 -0.337 0.000 2.045 5 D CA 0.000 53.882 54.000 -0.197 0.000 0.868 5 D CB 0.000 40.741 40.800 -0.098 0.000 0.688 6 G N 0.812 109.436 108.800 -0.294 0.000 2.479 6 G HA2 0.543 4.503 3.960 0.000 0.000 0.686 6 G HA3 0.543 4.503 3.960 0.000 0.000 0.686 6 G C -0.673 173.990 174.900 -0.395 0.000 1.295 6 G CA -0.002 44.905 45.100 -0.321 0.000 0.922 6 G HN 0.944 nan 8.290 nan 0.000 0.582 7 A N -0.931 121.677 122.820 -0.353 0.000 2.242 7 A HA 0.729 5.049 4.320 0.000 0.000 0.304 7 A C 0.854 178.452 177.584 0.024 0.000 1.100 7 A CA 0.329 51.983 52.037 -0.638 0.000 0.860 7 A CB 0.620 19.111 19.000 -0.848 0.000 1.168 7 A HN 1.898 nan 8.150 nan 0.000 0.503 8 c N 2.158 120.715 118.600 -0.071 0.000 2.637 8 c HA 0.451 5.021 4.570 0.000 0.000 0.418 8 c C -1.477 172.588 174.090 -0.041 0.000 1.319 8 c CA -0.592 55.694 56.329 -0.072 0.000 1.949 8 c CB -0.510 41.949 42.510 -0.086 0.000 2.639 8 c HN 0.708 nan 8.230 nan 0.000 0.594 9 P HA 0.115 nan 4.420 nan 0.000 0.272 9 P C -0.544 176.747 177.300 -0.015 0.000 1.240 9 P CA -0.002 63.088 63.100 -0.017 0.000 0.791 9 P CB 0.422 32.100 31.700 -0.036 0.000 0.978 10 E N 0.887 121.077 120.200 -0.017 0.000 2.081 10 E HA 0.162 4.512 4.350 0.000 0.000 0.270 10 E C -0.181 176.403 176.600 -0.026 0.000 1.180 10 E CA -0.318 56.075 56.400 -0.012 0.000 0.926 10 E CB -0.429 29.266 29.700 -0.009 0.000 1.035 10 E HN 0.104 nan 8.360 nan 0.000 0.418 11 V N 4.145 124.050 119.914 -0.015 0.000 2.546 11 V HA 0.148 4.268 4.120 0.000 0.000 0.284 11 V C 0.647 176.731 176.094 -0.015 0.000 1.050 11 V CA -0.689 61.590 62.300 -0.036 0.000 0.981 11 V CB 0.739 32.571 31.823 0.015 0.000 0.990 11 V HN 0.522 nan 8.190 nan 0.000 0.474 12 K N 4.769 125.155 120.400 -0.023 0.000 2.473 12 K HA 0.495 4.815 4.320 0.000 0.000 0.246 12 K C -2.842 173.748 176.600 -0.017 0.000 1.011 12 K CA -1.583 54.698 56.287 -0.010 0.000 0.984 12 K CB 1.405 33.904 32.500 -0.002 0.000 1.250 12 K HN 0.407 nan 8.250 nan 0.000 0.454 13 P HA 0.021 nan 4.420 nan 0.000 0.274 13 P C 0.521 177.797 177.300 -0.039 0.000 1.260 13 P CA -0.535 62.533 63.100 -0.053 0.000 0.793 13 P CB 0.397 32.051 31.700 -0.077 0.000 1.048 14 V N -2.138 117.744 119.914 -0.055 0.000 3.376 14 V HA 0.185 4.305 4.120 0.000 0.000 0.303 14 V C 0.858 176.967 176.094 0.026 0.000 1.100 14 V CA 0.248 62.545 62.300 -0.005 0.000 1.126 14 V CB -0.106 31.728 31.823 0.018 0.000 1.085 14 V HN 0.714 nan 8.190 nan 0.000 0.480 15 D N -0.079 120.352 120.400 0.052 0.000 2.571 15 D HA 0.065 4.705 4.640 0.000 0.000 0.239 15 D C 0.386 176.737 176.300 0.086 0.000 1.267 15 D CA 0.173 54.210 54.000 0.063 0.000 0.823 15 D CB -0.705 40.122 40.800 0.044 0.000 1.056 15 D HN 0.836 nan 8.370 nan 0.000 0.494 16 N N 0.059 118.829 118.700 0.116 0.000 2.390 16 N HA 0.044 4.784 4.740 0.000 0.000 0.259 16 N C -0.764 174.832 175.510 0.142 0.000 1.395 16 N CA -0.522 52.590 53.050 0.103 0.000 0.852 16 N CB -0.218 38.306 38.487 0.063 0.000 1.371 16 N HN -0.081 nan 8.380 nan 0.000 0.491 17 F N 2.783 122.750 119.950 0.029 0.000 2.456 17 F HA 0.242 4.768 4.527 -0.000 0.000 0.358 17 F C 0.066 175.913 175.800 0.077 0.000 1.095 17 F CA -0.366 57.649 58.000 0.026 0.000 1.216 17 F CB 0.899 39.913 39.000 0.024 0.000 1.125 17 F HN -0.009 nan 8.300 nan 0.000 0.549 18 D N 5.223 125.237 120.400 -0.644 0.000 2.441 18 D HA 0.105 4.745 4.640 0.000 0.000 0.231 18 D C 0.140 176.081 176.300 -0.599 0.000 1.073 18 D CA -0.373 53.384 54.000 -0.404 0.000 0.850 18 D CB 0.331 40.972 40.800 -0.266 0.000 1.062 18 D HN 0.573 nan 8.370 nan 0.000 0.524 19 W N 2.193 123.310 121.300 -0.306 0.000 2.519 19 W HA -0.078 4.582 4.660 0.000 0.000 0.266 19 W C 2.417 178.890 176.519 -0.075 0.000 1.253 19 W CA 1.038 58.339 57.345 -0.072 0.000 1.274 19 W CB 0.045 29.554 29.460 0.081 0.000 1.114 19 W HN 0.540 nan 8.180 nan 0.000 0.596 20 S N -0.965 114.768 115.700 0.055 0.000 2.555 20 S HA -0.153 4.317 4.470 0.000 0.000 0.230 20 S C 1.513 176.050 174.600 -0.105 0.000 0.978 20 S CA 0.903 59.106 58.200 0.004 0.000 0.934 20 S CB -0.171 63.012 63.200 -0.028 0.000 0.766 20 S HN 0.249 nan 8.310 nan 0.000 0.533 21 Q N 0.246 119.827 119.800 -0.365 0.000 2.378 21 Q HA 0.203 4.543 4.340 0.000 0.000 0.205 21 Q C -0.573 175.167 176.000 -0.433 0.000 0.954 21 Q CA 0.616 56.138 55.803 -0.470 0.000 0.901 21 Q CB -0.158 28.227 28.738 -0.587 0.000 0.981 21 Q HN 0.800 nan 8.270 nan 0.000 0.483 22 Y N 1.902 122.232 120.300 0.050 0.000 2.650 22 Y HA 0.255 4.805 4.550 -0.000 0.000 0.343 22 Y C 0.094 176.141 175.900 0.244 0.000 1.078 22 Y CA -0.714 57.327 58.100 -0.098 0.000 1.356 22 Y CB -0.037 37.998 38.460 -0.709 0.000 1.204 22 Y HN 0.071 nan 8.280 nan 0.000 0.508 23 H N 0.361 119.676 119.070 0.409 0.000 3.042 23 H HA 0.676 5.232 4.556 -0.000 0.000 0.346 23 H C 0.189 175.809 175.328 0.487 0.000 1.294 23 H CA -1.049 55.239 56.048 0.399 0.000 1.141 23 H CB 1.269 31.168 29.762 0.228 0.000 1.872 23 H HN 0.725 nan 8.280 nan 0.000 0.541 24 G N 1.092 110.040 108.800 0.246 0.000 2.693 24 G HA2 -0.224 3.736 3.960 0.000 0.000 0.226 24 G HA3 -0.224 3.736 3.960 0.000 0.000 0.226 24 G C -0.759 174.286 174.900 0.240 0.000 1.354 24 G CA -0.123 45.041 45.100 0.106 0.000 0.873 24 G HN 0.903 nan 8.290 nan 0.000 0.562 25 K N -0.636 119.785 120.400 0.035 0.000 2.234 25 K HA 0.501 4.821 4.320 0.000 0.000 0.282 25 K C -0.978 175.585 176.600 -0.063 0.000 1.039 25 K CA -0.504 55.753 56.287 -0.050 0.000 0.928 25 K CB 0.503 32.805 32.500 -0.330 0.000 1.039 25 K HN 0.427 nan 8.250 nan 0.000 0.470 26 W N 3.732 124.970 121.300 -0.104 0.000 2.785 26 W HA 0.357 5.017 4.660 -0.000 0.000 0.333 26 W C -1.281 175.186 176.519 -0.086 0.000 1.062 26 W CA -0.321 57.060 57.345 0.060 0.000 1.233 26 W CB 0.858 30.540 29.460 0.370 0.000 1.413 26 W HN 0.501 nan 8.180 nan 0.000 0.489 27 W N 2.028 123.531 121.300 0.339 0.000 2.469 27 W HA 0.422 5.082 4.660 0.001 0.000 0.320 27 W C 0.266 177.035 176.519 0.416 0.000 1.086 27 W CA -0.965 56.535 57.345 0.257 0.000 1.211 27 W CB 0.930 30.354 29.460 -0.060 0.000 1.298 27 W HN 0.157 nan 8.180 nan 0.000 0.525 28 Q N 2.489 122.694 119.800 0.675 0.000 2.452 28 Q HA 0.108 4.448 4.340 0.000 0.000 0.230 28 Q C 0.952 177.322 176.000 0.617 0.000 1.180 28 Q CA -0.131 56.011 55.803 0.565 0.000 0.914 28 Q CB 0.708 29.697 28.738 0.417 0.000 1.408 28 Q HN 0.718 nan 8.270 nan 0.000 0.520 29 V N 0.498 120.724 119.914 0.520 0.000 3.235 29 V HA 0.439 4.559 4.120 0.000 0.000 0.259 29 V C 0.408 176.619 176.094 0.194 0.000 1.133 29 V CA 0.761 63.323 62.300 0.436 0.000 1.128 29 V CB -0.146 31.932 31.823 0.426 0.000 0.757 29 V HN 0.528 nan 8.190 nan 0.000 0.469 30 A N -0.880 121.988 122.820 0.080 0.000 2.604 30 A HA 0.976 5.297 4.320 0.000 0.000 0.295 30 A C -0.652 176.896 177.584 -0.060 0.000 1.067 30 A CA -0.011 51.928 52.037 -0.162 0.000 0.683 30 A CB 1.474 20.094 19.000 -0.634 0.000 1.281 30 A HN 1.694 nan 8.150 nan 0.000 0.407 31 A N 0.087 122.875 122.820 -0.053 0.000 2.564 31 A HA 0.697 5.017 4.320 0.000 0.000 0.291 31 A C -1.630 176.049 177.584 0.158 0.000 1.102 31 A CA -0.653 51.389 52.037 0.009 0.000 0.660 31 A CB 0.234 19.271 19.000 0.063 0.000 1.283 31 A HN 1.127 nan 8.150 nan 0.000 0.430 32 Y N 0.742 121.072 120.300 0.049 0.000 2.597 32 Y HA 0.200 4.750 4.550 0.000 0.000 0.336 32 Y C -1.281 174.677 175.900 0.096 0.000 1.216 32 Y CA -1.085 57.060 58.100 0.076 0.000 1.463 32 Y CB -0.173 38.354 38.460 0.112 0.000 1.303 32 Y HN 0.446 nan 8.280 nan 0.000 0.576 33 P HA -0.149 nan 4.420 nan 0.000 0.216 33 P C 0.971 178.332 177.300 0.102 0.000 1.150 33 P CA 1.537 64.702 63.100 0.108 0.000 0.837 33 P CB 0.438 32.169 31.700 0.051 0.000 0.786 34 D N -1.413 119.063 120.400 0.126 0.000 2.123 34 D HA -0.210 4.430 4.640 0.000 0.000 0.196 34 D C 1.966 178.322 176.300 0.093 0.000 0.992 34 D CA 1.121 55.178 54.000 0.095 0.000 0.833 34 D CB -0.835 40.041 40.800 0.126 0.000 0.954 34 D HN 0.324 nan 8.370 nan 0.000 0.455 35 H N 0.588 119.727 119.070 0.116 0.000 2.353 35 H HA -0.047 4.509 4.556 0.000 0.000 0.300 35 H C 2.337 177.679 175.328 0.024 0.000 1.090 35 H CA 0.908 57.029 56.048 0.121 0.000 1.327 35 H CB -0.034 29.833 29.762 0.174 0.000 1.383 35 H HN 0.131 nan 8.280 nan 0.000 0.508 36 I N 0.761 121.412 120.570 0.136 0.000 2.394 36 I HA -0.223 3.947 4.170 0.000 0.000 0.251 36 I C 2.650 178.699 176.117 -0.113 0.000 1.136 36 I CA 1.615 62.933 61.300 0.029 0.000 1.425 36 I CB -0.197 37.838 38.000 0.059 0.000 1.079 36 I HN 0.357 nan 8.210 nan 0.000 0.425 37 T N -2.112 112.361 114.554 -0.135 0.000 2.978 37 T HA -0.017 4.333 4.350 0.000 0.000 0.262 37 T C 1.849 176.313 174.700 -0.394 0.000 1.063 37 T CA 0.562 62.535 62.100 -0.212 0.000 1.140 37 T CB -0.112 68.705 68.868 -0.085 0.000 0.886 37 T HN 0.249 nan 8.240 nan 0.000 0.470 38 K N 0.067 120.181 120.400 -0.476 0.000 2.098 38 K HA 0.108 4.428 4.320 0.000 0.000 0.203 38 K C 1.351 177.306 176.600 -1.074 0.000 1.051 38 K CA 1.039 56.834 56.287 -0.820 0.000 0.957 38 K CB -0.010 31.837 32.500 -1.088 0.000 0.738 38 K HN 0.508 nan 8.250 nan 0.000 0.447 39 Y N -0.166 119.864 120.300 -0.450 0.000 2.467 39 Y HA 0.260 4.810 4.550 0.000 0.000 0.250 39 Y C 0.643 176.346 175.900 -0.329 0.000 1.155 39 Y CA -0.228 57.595 58.100 -0.463 0.000 1.249 39 Y CB 1.481 39.432 38.460 -0.848 0.000 1.146 39 Y HN 0.099 nan 8.280 nan 0.000 0.524 40 G N 1.546 110.219 108.800 -0.211 0.000 2.617 40 G HA2 -0.107 3.854 3.960 0.000 0.000 0.686 40 G HA3 -0.107 3.854 3.960 0.000 0.000 0.686 40 G C -0.922 173.936 174.900 -0.070 0.000 1.214 40 G CA -0.977 44.026 45.100 -0.162 0.000 0.796 40 G HN 0.238 nan 8.290 nan 0.000 0.654 41 K N -1.135 119.235 120.400 -0.049 0.000 2.127 41 K HA 0.687 5.007 4.320 0.000 0.000 0.240 41 K C 0.899 177.553 176.600 0.088 0.000 1.024 41 K CA -0.209 56.090 56.287 0.020 0.000 0.918 41 K CB 0.860 33.364 32.500 0.008 0.000 1.108 41 K HN 1.625 nan 8.250 nan 0.000 0.485 42 c N 0.192 118.890 118.600 0.163 0.000 4.365 42 c HA -0.089 4.481 4.570 0.000 0.000 0.299 42 c C 0.783 175.238 174.090 0.607 0.000 1.409 42 c CA 0.517 57.093 56.329 0.412 0.000 2.007 42 c CB -2.502 40.258 42.510 0.417 0.000 1.264 42 c HN 0.957 nan 8.230 nan 0.000 0.777 43 G N 0.874 109.980 108.800 0.510 0.000 2.339 43 G HA2 0.569 4.529 3.960 0.000 0.000 0.287 43 G HA3 0.569 4.529 3.960 0.000 0.000 0.287 43 G C -0.106 175.046 174.900 0.420 0.000 1.163 43 G CA 0.047 45.323 45.100 0.294 0.000 0.872 43 G HN 1.007 nan 8.290 nan 0.000 0.464 44 W N 0.629 122.032 121.300 0.173 0.000 3.083 44 W HA 0.775 5.435 4.660 -0.000 0.000 0.333 44 W C -0.994 175.453 176.519 -0.120 0.000 1.217 44 W CA -1.699 55.586 57.345 -0.100 0.000 1.170 44 W CB 1.601 30.681 29.460 -0.634 0.000 1.437 44 W HN 0.843 nan 8.180 nan 0.000 0.557 45 A N 1.359 124.264 122.820 0.142 0.000 2.449 45 A HA 0.600 4.920 4.320 0.000 0.000 0.302 45 A C -1.641 175.893 177.584 -0.084 0.000 1.048 45 A CA -0.676 51.310 52.037 -0.086 0.000 0.708 45 A CB 2.308 21.127 19.000 -0.301 0.000 1.274 45 A HN 0.638 nan 8.150 nan 0.000 0.410 46 E N 0.803 120.965 120.200 -0.063 0.000 2.145 46 E HA 0.556 4.907 4.350 0.000 0.000 0.270 46 E C -1.750 174.761 176.600 -0.148 0.000 0.906 46 E CA -0.197 56.198 56.400 -0.007 0.000 0.761 46 E CB 0.937 30.727 29.700 0.150 0.000 1.116 46 E HN 0.587 nan 8.360 nan 0.000 0.408 47 Y N 1.721 122.150 120.300 0.215 0.000 2.361 47 Y HA 0.429 4.979 4.550 -0.000 0.000 0.332 47 Y C 0.115 176.131 175.900 0.193 0.000 1.101 47 Y CA -0.701 57.512 58.100 0.188 0.000 1.137 47 Y CB 2.214 40.799 38.460 0.208 0.000 1.207 47 Y HN 0.295 nan 8.280 nan 0.000 0.463 48 T N 5.166 119.914 114.554 0.323 0.000 2.965 48 T HA 0.297 4.647 4.350 0.000 0.000 0.306 48 T C -2.848 171.969 174.700 0.194 0.000 0.991 48 T CA -1.628 60.607 62.100 0.225 0.000 1.001 48 T CB 1.269 70.223 68.868 0.142 0.000 0.984 48 T HN 0.213 nan 8.240 nan 0.000 0.446 49 P HA 0.325 nan 4.420 nan 0.000 0.271 49 P C -0.385 176.970 177.300 0.091 0.000 1.216 49 P CA -0.150 63.039 63.100 0.148 0.000 0.776 49 P CB 0.663 32.441 31.700 0.130 0.000 0.881 50 E N 1.785 122.021 120.200 0.059 0.000 3.074 50 E HA 0.414 4.764 4.350 0.000 0.000 0.287 50 E C 0.481 177.098 176.600 0.028 0.000 1.194 50 E CA -0.198 56.225 56.400 0.037 0.000 0.836 50 E CB -0.231 29.483 29.700 0.024 0.000 1.468 50 E HN 0.663 nan 8.360 nan 0.000 0.383 51 G N 2.964 111.782 108.800 0.030 0.000 2.536 51 G HA2 -0.422 3.539 3.960 0.000 0.000 0.280 51 G HA3 -0.422 3.539 3.960 0.000 0.000 0.280 51 G C 0.767 175.674 174.900 0.011 0.000 1.152 51 G CA 0.421 45.535 45.100 0.023 0.000 0.970 51 G HN 0.468 nan 8.290 nan 0.000 0.549 52 K N 1.287 121.695 120.400 0.014 0.000 2.365 52 K HA 0.235 4.555 4.320 0.000 0.000 0.199 52 K C 1.662 178.222 176.600 -0.066 0.000 1.045 52 K CA 1.057 57.329 56.287 -0.026 0.000 0.962 52 K CB -0.025 32.482 32.500 0.013 0.000 0.759 52 K HN 0.663 nan 8.250 nan 0.000 0.469 53 S N -0.436 115.223 115.700 -0.068 0.000 2.745 53 S HA 0.513 4.983 4.470 0.000 0.000 0.292 53 S C -0.191 174.374 174.600 -0.058 0.000 1.133 53 S CA -0.965 57.062 58.200 -0.287 0.000 0.998 53 S CB 1.946 64.746 63.200 -0.668 0.000 1.087 53 S HN -0.156 nan 8.310 nan 0.000 0.551 54 V N 1.608 121.523 119.914 0.003 0.000 2.483 54 V HA 0.508 4.628 4.120 0.000 0.000 0.297 54 V C -0.304 175.832 176.094 0.070 0.000 1.027 54 V CA -0.794 61.594 62.300 0.146 0.000 0.855 54 V CB 1.537 33.541 31.823 0.302 0.000 0.995 54 V HN 1.023 nan 8.190 nan 0.000 0.424 55 K N 4.444 124.894 120.400 0.083 0.000 2.234 55 K HA 0.649 4.970 4.320 0.000 0.000 0.282 55 K C -1.077 175.596 176.600 0.122 0.000 1.039 55 K CA -0.222 56.096 56.287 0.053 0.000 0.928 55 K CB 1.448 33.968 32.500 0.032 0.000 1.039 55 K HN 0.445 nan 8.250 nan 0.000 0.470 56 V N 3.142 123.098 119.914 0.071 0.000 2.495 56 V HA 0.450 4.571 4.120 0.000 0.000 0.298 56 V C -0.837 175.260 176.094 0.006 0.000 1.031 56 V CA -0.892 61.441 62.300 0.055 0.000 0.871 56 V CB 1.700 33.600 31.823 0.128 0.000 0.988 56 V HN 0.847 nan 8.190 nan 0.000 0.432 57 S N 4.705 120.391 115.700 -0.022 0.000 2.659 57 S HA 0.674 5.144 4.470 0.000 0.000 0.312 57 S C -0.504 174.101 174.600 0.009 0.000 1.114 57 S CA -0.754 57.462 58.200 0.026 0.000 1.063 57 S CB 1.527 64.754 63.200 0.045 0.000 0.996 57 S HN 0.785 nan 8.310 nan 0.000 0.478 58 R N 2.085 122.583 120.500 -0.003 0.000 2.621 58 R HA 0.488 4.828 4.340 0.000 0.000 0.292 58 R C -1.955 174.131 176.300 -0.357 0.000 0.969 58 R CA -0.703 55.280 56.100 -0.195 0.000 0.887 58 R CB 1.327 31.554 30.300 -0.122 0.000 1.180 58 R HN 0.684 nan 8.270 nan 0.000 0.450 59 Y N 3.024 122.741 120.300 -0.972 0.000 2.341 59 Y HA 0.515 5.065 4.550 -0.000 0.000 0.337 59 Y C -1.089 174.375 175.900 -0.727 0.000 1.014 59 Y CA 0.087 57.458 58.100 -1.215 0.000 1.111 59 Y CB 1.479 38.752 38.460 -1.978 0.000 1.194 59 Y HN 0.771 nan 8.280 nan 0.000 0.462 60 S N 3.407 118.399 115.700 -1.180 0.000 2.615 60 S HA 0.682 5.152 4.470 0.000 0.000 0.269 60 S C -2.115 172.058 174.600 -0.711 0.000 1.161 60 S CA -1.046 56.746 58.200 -0.679 0.000 0.817 60 S CB 1.249 64.268 63.200 -0.301 0.000 1.131 60 S HN 0.486 nan 8.310 nan 0.000 0.467 61 V N 1.913 121.622 119.914 -0.342 0.000 2.328 61 V HA 0.503 4.623 4.120 0.000 0.000 0.278 61 V C -0.739 175.280 176.094 -0.124 0.000 1.021 61 V CA -0.452 61.729 62.300 -0.198 0.000 0.838 61 V CB 0.651 32.427 31.823 -0.079 0.000 0.999 61 V HN 0.774 nan 8.190 nan 0.000 0.447 62 I N 5.031 125.566 120.570 -0.058 0.000 2.382 62 I HA 0.482 4.652 4.170 0.000 0.000 0.286 62 I C 0.065 176.166 176.117 -0.026 0.000 1.002 62 I CA -0.700 60.507 61.300 -0.154 0.000 1.135 62 I CB 1.142 39.051 38.000 -0.152 0.000 1.288 62 I HN 0.690 nan 8.210 nan 0.000 0.448 63 H N 4.608 123.680 119.070 0.002 0.000 2.692 63 H HA -0.179 4.377 4.556 -0.000 0.000 0.316 63 H C 1.396 176.730 175.328 0.009 0.000 1.176 63 H CA 0.918 56.967 56.048 0.002 0.000 1.142 63 H CB -1.324 28.440 29.762 0.004 0.000 1.475 63 H HN 1.146 nan 8.280 nan 0.000 0.423 64 G N -0.490 108.351 108.800 0.068 0.000 2.196 64 G HA2 -0.379 3.581 3.960 0.000 0.000 0.268 64 G HA3 -0.379 3.581 3.960 0.000 0.000 0.268 64 G C 0.433 175.332 174.900 -0.002 0.000 0.975 64 G CA 1.144 46.264 45.100 0.033 0.000 0.648 64 G HN 0.688 nan 8.290 nan 0.000 0.538 65 K N 1.571 121.964 120.400 -0.013 0.000 2.206 65 K HA 0.513 4.833 4.320 0.000 0.000 0.264 65 K C 0.724 177.149 176.600 -0.291 0.000 0.967 65 K CA -0.693 55.503 56.287 -0.152 0.000 0.844 65 K CB 0.641 33.023 32.500 -0.197 0.000 1.099 65 K HN 0.427 nan 8.250 nan 0.000 0.441 66 E N 3.384 123.381 120.200 -0.338 0.000 2.360 66 E HA 0.090 4.440 4.350 0.000 0.000 0.269 66 E C -0.999 175.215 176.600 -0.644 0.000 1.022 66 E CA -0.161 55.984 56.400 -0.426 0.000 0.887 66 E CB 0.529 30.110 29.700 -0.197 0.000 0.990 66 E HN 0.428 nan 8.360 nan 0.000 0.426 67 Y N 1.199 121.230 120.300 -0.449 0.000 2.492 67 Y HA 0.371 4.921 4.550 -0.000 0.000 0.346 67 Y C -0.814 174.767 175.900 -0.532 0.000 0.997 67 Y CA -1.069 56.827 58.100 -0.339 0.000 1.025 67 Y CB 1.752 40.059 38.460 -0.255 0.000 1.263 67 Y HN 0.457 nan 8.280 nan 0.000 0.454 68 F N 1.909 121.862 119.950 0.004 0.000 2.404 68 F HA 0.530 5.058 4.527 0.001 0.000 0.339 68 F C 0.486 176.231 175.800 -0.091 0.000 1.105 68 F CA -0.303 57.660 58.000 -0.061 0.000 1.087 68 F CB 1.543 40.530 39.000 -0.022 0.000 1.143 68 F HN 0.466 nan 8.300 nan 0.000 0.491 69 S N 2.239 117.951 115.700 0.020 0.000 2.689 69 S HA 0.781 5.251 4.470 0.000 0.000 0.306 69 S C -1.028 173.542 174.600 -0.051 0.000 1.104 69 S CA -0.859 57.268 58.200 -0.120 0.000 0.973 69 S CB 2.139 65.121 63.200 -0.365 0.000 1.121 69 S HN 0.679 nan 8.310 nan 0.000 0.523 70 E N -0.324 119.811 120.200 -0.109 0.000 2.367 70 E HA 0.737 5.087 4.350 0.000 0.000 0.273 70 E C -0.510 176.052 176.600 -0.062 0.000 0.903 70 E CA -1.488 54.880 56.400 -0.054 0.000 0.764 70 E CB 1.801 31.476 29.700 -0.043 0.000 1.252 70 E HN 0.938 nan 8.360 nan 0.000 0.446 71 G N 0.519 109.302 108.800 -0.028 0.000 2.677 71 G HA2 0.540 4.500 3.960 0.000 0.000 0.291 71 G HA3 0.540 4.500 3.960 0.000 0.000 0.291 71 G C -1.289 173.544 174.900 -0.111 0.000 1.435 71 G CA -0.609 44.459 45.100 -0.052 0.000 0.826 71 G HN 0.405 nan 8.290 nan 0.000 0.491 72 T N 0.054 114.509 114.554 -0.165 0.000 2.856 72 T HA 0.746 5.096 4.350 0.000 0.000 0.283 72 T C -0.124 174.384 174.700 -0.319 0.000 1.008 72 T CA -0.079 61.905 62.100 -0.194 0.000 0.997 72 T CB 1.728 70.541 68.868 -0.091 0.000 0.992 72 T HN 1.144 nan 8.240 nan 0.000 0.454 73 A N 2.625 125.286 122.820 -0.266 0.000 2.342 73 A HA 0.836 5.156 4.320 0.000 0.000 0.323 73 A C -1.636 175.961 177.584 0.021 0.000 1.125 73 A CA -0.632 51.389 52.037 -0.026 0.000 0.785 73 A CB 0.771 19.875 19.000 0.174 0.000 1.221 73 A HN 0.845 nan 8.150 nan 0.000 0.463 74 Y N 1.511 122.012 120.300 0.335 0.000 2.545 74 Y HA 0.550 5.100 4.550 -0.001 0.000 0.348 74 Y C -2.294 173.626 175.900 0.034 0.000 1.002 74 Y CA -2.258 55.870 58.100 0.047 0.000 1.039 74 Y CB 2.711 41.167 38.460 -0.007 0.000 1.271 74 Y HN 0.489 nan 8.280 nan 0.000 0.467 75 P HA 0.184 nan 4.420 nan 0.000 0.278 75 P C -1.060 176.252 177.300 0.020 0.000 1.238 75 P CA -0.280 62.816 63.100 -0.006 0.000 0.794 75 P CB 1.269 32.769 31.700 -0.332 0.000 0.955 76 V N 2.639 122.586 119.914 0.055 0.000 2.370 76 V HA 0.601 4.721 4.120 0.000 0.000 0.283 76 V C 1.002 177.097 176.094 0.003 0.000 1.023 76 V CA 0.754 63.062 62.300 0.013 0.000 0.857 76 V CB 0.186 32.030 31.823 0.036 0.000 0.985 76 V HN 1.075 nan 8.190 nan 0.000 0.443 77 G N 5.117 113.904 108.800 -0.022 0.000 2.562 77 G HA2 -0.248 3.712 3.960 0.000 0.000 0.250 77 G HA3 -0.248 3.712 3.960 0.000 0.000 0.250 77 G C -0.147 174.749 174.900 -0.007 0.000 1.269 77 G CA 0.204 45.295 45.100 -0.015 0.000 0.919 77 G HN 0.928 nan 8.290 nan 0.000 0.574 78 D N 0.735 121.142 120.400 0.012 0.000 2.389 78 D HA 0.378 5.018 4.640 0.000 0.000 0.263 78 D C 2.054 178.400 176.300 0.077 0.000 1.255 78 D CA 1.161 55.180 54.000 0.031 0.000 0.914 78 D CB 0.502 41.325 40.800 0.037 0.000 1.116 78 D HN 0.975 nan 8.370 nan 0.000 0.502 79 S N 3.573 119.324 115.700 0.085 0.000 2.441 79 S HA -0.276 4.194 4.470 0.000 0.000 0.242 79 S C 1.577 176.423 174.600 0.411 0.000 1.018 79 S CA 0.977 59.314 58.200 0.227 0.000 0.988 79 S CB -0.221 63.039 63.200 0.100 0.000 0.778 79 S HN 0.554 nan 8.310 nan 0.000 0.498 80 K N 0.558 121.112 120.400 0.256 0.000 2.362 80 K HA 0.218 4.538 4.320 0.000 0.000 0.200 80 K C 1.823 178.557 176.600 0.224 0.000 1.046 80 K CA 1.067 57.505 56.287 0.252 0.000 0.952 80 K CB -0.240 32.346 32.500 0.144 0.000 0.753 80 K HN 0.517 nan 8.250 nan 0.000 0.466 81 I N -0.548 120.110 120.570 0.147 0.000 3.226 81 I HA 0.011 4.181 4.170 0.000 0.000 0.277 81 I C 0.521 176.612 176.117 -0.042 0.000 1.243 81 I CA 0.530 61.864 61.300 0.056 0.000 1.459 81 I CB 0.330 38.347 38.000 0.029 0.000 1.093 81 I HN 0.336 nan 8.210 nan 0.000 0.453 82 G N 2.350 111.072 108.800 -0.130 0.000 2.171 82 G HA2 -0.316 3.644 3.960 0.000 0.000 0.238 82 G HA3 -0.316 3.644 3.960 0.000 0.000 0.238 82 G C 0.153 174.797 174.900 -0.426 0.000 1.039 82 G CA 0.242 45.014 45.100 -0.547 0.000 0.759 82 G HN 0.459 nan 8.290 nan 0.000 0.501 83 K N 0.161 120.415 120.400 -0.243 0.000 2.235 83 K HA 0.756 5.076 4.320 0.000 0.000 0.266 83 K C 0.027 176.516 176.600 -0.186 0.000 0.980 83 K CA -0.857 55.308 56.287 -0.203 0.000 0.849 83 K CB 0.644 33.102 32.500 -0.069 0.000 1.098 83 K HN 0.205 nan 8.250 nan 0.000 0.445 84 I N 4.704 125.053 120.570 -0.369 0.000 2.498 84 I HA 0.222 4.392 4.170 0.000 0.000 0.290 84 I C -0.917 175.146 176.117 -0.090 0.000 1.032 84 I CA -1.241 59.902 61.300 -0.263 0.000 1.073 84 I CB 1.504 39.044 38.000 -0.768 0.000 1.251 84 I HN 0.638 nan 8.210 nan 0.000 0.426 85 Y N 6.202 126.547 120.300 0.073 0.000 2.320 85 Y HA 0.464 5.014 4.550 -0.000 0.000 0.324 85 Y C -0.743 175.335 175.900 0.296 0.000 1.190 85 Y CA 0.025 58.223 58.100 0.163 0.000 1.215 85 Y CB 0.849 39.415 38.460 0.176 0.000 1.221 85 Y HN 0.497 nan 8.280 nan 0.000 0.486 86 H N 3.117 121.781 119.070 -0.677 0.000 3.026 86 H HA 0.295 4.852 4.556 0.001 0.000 0.352 86 H C -1.306 173.622 175.328 -0.667 0.000 1.090 86 H CA -0.385 55.396 56.048 -0.445 0.000 1.268 86 H CB 1.944 31.689 29.762 -0.029 0.000 1.816 86 H HN 0.834 nan 8.280 nan 0.000 0.518 87 S N 3.432 118.919 115.700 -0.355 0.000 2.654 87 S HA 0.464 4.934 4.470 0.000 0.000 0.283 87 S C -0.963 173.693 174.600 0.093 0.000 1.180 87 S CA -0.643 57.494 58.200 -0.105 0.000 1.021 87 S CB 2.154 65.373 63.200 0.032 0.000 1.018 87 S HN 0.543 nan 8.310 nan 0.000 0.532 88 Y N 0.531 120.792 120.300 -0.064 0.000 2.307 88 Y HA 0.433 4.984 4.550 0.001 0.000 0.323 88 Y C -1.183 174.677 175.900 -0.066 0.000 1.100 88 Y CA -0.334 57.724 58.100 -0.070 0.000 1.140 88 Y CB 1.494 39.866 38.460 -0.147 0.000 1.159 88 Y HN 0.855 nan 8.280 nan 0.000 0.436 89 T N 7.944 122.267 114.554 -0.385 0.000 2.786 89 T HA 0.635 4.985 4.350 0.000 0.000 0.283 89 T C -1.174 173.231 174.700 -0.492 0.000 0.992 89 T CA -0.414 61.486 62.100 -0.334 0.000 0.954 89 T CB 0.880 69.653 68.868 -0.157 0.000 0.934 89 T HN 0.634 nan 8.240 nan 0.000 0.440 90 I N 1.104 121.393 120.570 -0.469 0.000 2.722 90 I HA 0.557 4.727 4.170 0.000 0.000 0.295 90 I C 0.591 176.551 176.117 -0.261 0.000 1.161 90 I CA -0.265 60.794 61.300 -0.402 0.000 1.032 90 I CB 1.469 39.117 38.000 -0.586 0.000 1.244 90 I HN 0.802 nan 8.210 nan 0.000 0.421 91 G N 4.834 113.528 108.800 -0.177 0.000 2.421 91 G HA2 -0.071 3.889 3.960 0.000 0.000 0.300 91 G HA3 -0.071 3.889 3.960 0.000 0.000 0.300 91 G C 1.019 175.875 174.900 -0.073 0.000 0.974 91 G CA 0.724 45.768 45.100 -0.093 0.000 1.062 91 G HN 2.117 nan 8.290 nan 0.000 0.514 92 G N -3.357 105.401 108.800 -0.069 0.000 2.159 92 G HA2 -0.033 3.927 3.960 0.000 0.000 0.256 92 G HA3 -0.033 3.927 3.960 0.000 0.000 0.256 92 G C 0.317 175.188 174.900 -0.048 0.000 0.977 92 G CA 0.572 45.644 45.100 -0.047 0.000 0.652 92 G HN 1.651 nan 8.290 nan 0.000 0.531 93 V N 0.868 120.740 119.914 -0.070 0.000 2.495 93 V HA 0.715 4.835 4.120 0.000 0.000 0.298 93 V C 0.312 176.369 176.094 -0.063 0.000 1.031 93 V CA -0.210 62.058 62.300 -0.053 0.000 0.871 93 V CB 1.941 33.734 31.823 -0.049 0.000 0.988 93 V HN 0.244 nan 8.190 nan 0.000 0.432 94 T N 5.098 119.637 114.554 -0.025 0.000 2.823 94 T HA 0.599 4.949 4.350 0.000 0.000 0.279 94 T C -0.567 174.152 174.700 0.031 0.000 0.998 94 T CA -0.421 61.673 62.100 -0.009 0.000 0.994 94 T CB 1.476 70.348 68.868 0.006 0.000 0.960 94 T HN 0.707 nan 8.240 nan 0.000 0.448 95 Q N 1.289 121.127 119.800 0.064 0.000 2.451 95 Q HA 0.610 4.950 4.340 0.000 0.000 0.281 95 Q C -0.936 175.093 176.000 0.048 0.000 1.099 95 Q CA -1.015 54.830 55.803 0.070 0.000 0.806 95 Q CB 2.623 31.419 28.738 0.096 0.000 1.419 95 Q HN 0.791 nan 8.270 nan 0.000 0.427 96 E N -0.354 119.856 120.200 0.017 0.000 2.413 96 E HA 0.837 5.188 4.350 0.000 0.000 0.277 96 E C -1.089 175.488 176.600 -0.039 0.000 0.958 96 E CA -1.062 55.313 56.400 -0.042 0.000 0.779 96 E CB 2.146 31.888 29.700 0.070 0.000 1.278 96 E HN 0.675 nan 8.360 nan 0.000 0.456 97 G N 0.065 108.793 108.800 -0.120 0.000 2.441 97 G HA2 0.435 4.395 3.960 0.000 0.000 0.294 97 G HA3 0.435 4.395 3.960 0.000 0.000 0.294 97 G C -1.654 173.292 174.900 0.078 0.000 1.393 97 G CA -0.431 44.682 45.100 0.022 0.000 0.796 97 G HN 0.441 nan 8.290 nan 0.000 0.494 98 V N 0.545 120.598 119.914 0.231 0.000 2.555 98 V HA 0.825 4.945 4.120 0.000 0.000 0.302 98 V C -0.391 175.922 176.094 0.364 0.000 1.038 98 V CA -0.580 61.857 62.300 0.229 0.000 0.887 98 V CB 0.969 32.913 31.823 0.202 0.000 0.991 98 V HN 0.979 nan 8.190 nan 0.000 0.434 99 F N 2.024 122.080 119.950 0.176 0.000 2.664 99 F HA 0.729 5.255 4.527 -0.000 0.000 0.329 99 F C -0.613 175.220 175.800 0.055 0.000 1.090 99 F CA -1.034 57.078 58.000 0.185 0.000 0.978 99 F CB 1.805 40.953 39.000 0.248 0.000 1.378 99 F HN 0.320 nan 8.300 nan 0.000 0.495 100 N N 0.698 119.521 118.700 0.205 0.000 2.284 100 N HA 0.437 5.177 4.740 0.000 0.000 0.300 100 N C -1.650 173.869 175.510 0.014 0.000 1.047 100 N CA -0.559 52.490 53.050 -0.003 0.000 0.821 100 N CB 2.813 41.339 38.487 0.064 0.000 1.337 100 N HN 0.470 nan 8.380 nan 0.000 0.482 101 V N 3.445 123.247 119.914 -0.187 0.000 2.408 101 V HA 0.147 4.267 4.120 0.000 0.000 0.267 101 V C 1.715 177.704 176.094 -0.175 0.000 1.047 101 V CA -0.176 61.995 62.300 -0.215 0.000 0.937 101 V CB 0.668 32.247 31.823 -0.408 0.000 0.999 101 V HN 0.597 nan 8.190 nan 0.000 0.472 102 L N 3.190 124.298 121.223 -0.192 0.000 2.179 102 L HA 0.142 4.482 4.340 0.000 0.000 0.208 102 L C 1.024 177.665 176.870 -0.383 0.000 1.096 102 L CA 1.070 55.767 54.840 -0.239 0.000 0.779 102 L CB 0.136 42.040 42.059 -0.257 0.000 0.922 102 L HN 0.709 nan 8.230 nan 0.000 0.443 103 S N -1.683 113.800 115.700 -0.361 0.000 2.556 103 S HA 0.500 4.970 4.470 0.000 0.000 0.280 103 S C -0.879 173.636 174.600 -0.143 0.000 1.141 103 S CA -0.435 57.575 58.200 -0.317 0.000 0.883 103 S CB 1.921 64.698 63.200 -0.706 0.000 1.103 103 S HN 0.062 nan 8.310 nan 0.000 0.453 104 T N 1.347 115.777 114.554 -0.207 0.000 2.830 104 T HA 0.441 4.791 4.350 0.000 0.000 0.322 104 T C -1.413 173.020 174.700 -0.445 0.000 1.501 104 T CA -0.229 61.543 62.100 -0.547 0.000 1.036 104 T CB 1.317 70.081 68.868 -0.173 0.000 1.379 104 T HN 0.728 nan 8.240 nan 0.000 0.493 105 D N 1.701 121.745 120.400 -0.594 0.000 2.395 105 D HA 0.174 4.815 4.640 0.000 0.000 0.213 105 D C 0.465 176.689 176.300 -0.125 0.000 1.110 105 D CA -0.279 53.605 54.000 -0.192 0.000 0.835 105 D CB -0.210 40.579 40.800 -0.019 0.000 0.965 105 D HN 0.561 nan 8.370 nan 0.000 0.505 106 N N 0.585 119.190 118.700 -0.158 0.000 2.708 106 N HA -0.215 4.525 4.740 0.000 0.000 0.249 106 N C 0.272 175.723 175.510 -0.100 0.000 1.097 106 N CA 1.461 54.421 53.050 -0.150 0.000 0.710 106 N CB -0.792 37.610 38.487 -0.142 0.000 1.032 106 N HN 0.646 nan 8.380 nan 0.000 0.551 107 K N -2.679 117.698 120.400 -0.039 0.000 3.010 107 K HA 0.244 4.564 4.320 0.000 0.000 0.205 107 K C 0.951 177.574 176.600 0.040 0.000 1.704 107 K CA -0.427 55.860 56.287 -0.000 0.000 1.297 107 K CB 0.224 32.725 32.500 0.002 0.000 2.032 107 K HN -0.118 nan 8.250 nan 0.000 0.573 108 N N -0.203 118.551 118.700 0.090 0.000 2.382 108 N HA 0.130 4.870 4.740 0.000 0.000 0.200 108 N C -0.508 175.184 175.510 0.304 0.000 1.122 108 N CA 0.452 53.569 53.050 0.111 0.000 0.870 108 N CB 0.831 39.432 38.487 0.190 0.000 1.176 108 N HN 0.249 nan 8.380 nan 0.000 0.474 109 Y N -0.685 119.822 120.300 0.346 0.000 2.638 109 Y HA 0.725 5.275 4.550 0.000 0.000 0.335 109 Y C -1.786 174.327 175.900 0.355 0.000 1.155 109 Y CA -1.283 57.054 58.100 0.395 0.000 1.046 109 Y CB 1.059 39.652 38.460 0.221 0.000 1.303 109 Y HN -0.248 nan 8.280 nan 0.000 0.460 110 I N 3.369 124.163 120.570 0.374 0.000 2.644 110 I HA 0.394 4.564 4.170 0.000 0.000 0.291 110 I C -1.328 174.867 176.117 0.131 0.000 1.180 110 I CA -0.767 60.605 61.300 0.120 0.000 1.040 110 I CB 2.405 40.408 38.000 0.006 0.000 1.255 110 I HN 0.594 nan 8.210 nan 0.000 0.422 111 I N 4.509 125.083 120.570 0.005 0.000 2.330 111 I HA 0.480 4.650 4.170 0.000 0.000 0.289 111 I C 0.644 176.511 176.117 -0.418 0.000 1.001 111 I CA -0.169 61.019 61.300 -0.187 0.000 1.193 111 I CB 1.662 39.570 38.000 -0.153 0.000 1.345 111 I HN 0.679 nan 8.210 nan 0.000 0.461 112 G N 5.007 113.272 108.800 -0.892 0.000 2.434 112 G HA2 0.527 4.488 3.960 0.000 0.000 0.330 112 G HA3 0.527 4.488 3.960 0.000 0.000 0.330 112 G C -1.924 172.213 174.900 -1.271 0.000 1.155 112 G CA -0.280 44.097 45.100 -1.204 0.000 0.917 112 G HN 0.483 nan 8.290 nan 0.000 0.493 113 Y N 0.531 120.329 120.300 -0.837 0.000 2.441 113 Y HA 0.634 5.184 4.550 0.000 0.000 0.334 113 Y C -1.990 173.937 175.900 0.045 0.000 1.061 113 Y CA -1.668 56.200 58.100 -0.388 0.000 1.032 113 Y CB 2.015 40.340 38.460 -0.224 0.000 1.266 113 Y HN 0.590 nan 8.280 nan 0.000 0.441 114 F N 6.042 125.645 119.950 -0.579 0.000 2.578 114 F HA 0.722 5.250 4.527 0.000 0.000 0.311 114 F C -1.684 173.739 175.800 -0.628 0.000 1.094 114 F CA -0.903 56.881 58.000 -0.360 0.000 0.923 114 F CB 1.476 40.497 39.000 0.035 0.000 1.230 114 F HN 0.792 nan 8.300 nan 0.000 0.450 115 c N 4.330 122.236 118.600 -1.157 0.000 2.686 115 c HA 0.828 5.398 4.570 0.000 0.000 0.318 115 c C -1.272 172.333 174.090 -0.808 0.000 1.160 115 c CA -0.215 55.639 56.329 -0.792 0.000 1.396 115 c CB 0.775 43.000 42.510 -0.476 0.000 1.924 115 c HN 0.957 nan 8.230 nan 0.000 0.471 116 S N 4.818 120.253 115.700 -0.443 0.000 2.482 116 S HA 0.748 5.218 4.470 0.000 0.000 0.303 116 S C -1.060 173.592 174.600 0.086 0.000 1.091 116 S CA -0.510 57.589 58.200 -0.169 0.000 1.057 116 S CB 1.680 64.868 63.200 -0.019 0.000 1.031 116 S HN 0.964 nan 8.310 nan 0.000 0.485 123 G N -0.558 108.333 108.800 0.151 0.000 2.818 123 G HA2 0.633 4.593 3.960 0.000 0.000 0.286 123 G HA3 0.633 4.593 3.960 0.000 0.000 0.286 123 G C -1.626 173.372 174.900 0.164 0.000 1.364 123 G CA -0.626 44.510 45.100 0.060 0.000 0.938 123 G HN 0.279 nan 8.290 nan 0.000 0.490 124 H N -1.947 117.183 119.070 0.101 0.000 2.996 124 H HA 0.659 5.215 4.556 0.000 0.000 0.368 124 H C -1.520 173.850 175.328 0.070 0.000 1.185 124 H CA -1.139 54.965 56.048 0.092 0.000 1.160 124 H CB 1.991 31.783 29.762 0.049 0.000 1.820 124 H HN 0.457 nan 8.280 nan 0.000 0.547 125 M N 2.456 122.201 119.600 0.242 0.000 2.456 125 M HA 0.265 4.745 4.480 0.000 0.000 0.324 125 M C -1.627 174.718 176.300 0.076 0.000 1.124 125 M CA -0.491 54.912 55.300 0.171 0.000 0.959 125 M CB 1.981 34.670 32.600 0.148 0.000 1.692 125 M HN 0.711 nan 8.290 nan 0.000 0.444 126 D N 3.376 123.850 120.400 0.124 0.000 2.619 126 D HA 0.689 5.330 4.640 0.000 0.000 0.241 126 D C -1.385 175.072 176.300 0.262 0.000 1.087 126 D CA -0.109 53.933 54.000 0.071 0.000 0.851 126 D CB 2.264 43.225 40.800 0.269 0.000 1.474 126 D HN 0.465 nan 8.370 nan 0.000 0.478 127 L N 1.413 122.717 121.223 0.136 0.000 2.436 127 L HA 0.658 4.998 4.340 0.000 0.000 0.268 127 L C -1.123 175.759 176.870 0.020 0.000 0.974 127 L CA -0.915 54.090 54.840 0.276 0.000 0.826 127 L CB 2.378 44.708 42.059 0.451 0.000 1.291 127 L HN 0.035 nan 8.230 nan 0.000 0.406 128 V N 1.962 121.709 119.914 -0.278 0.000 2.760 128 V HA 0.562 4.682 4.120 0.000 0.000 0.309 128 V C -1.485 174.410 176.094 -0.331 0.000 1.077 128 V CA -0.436 61.561 62.300 -0.506 0.000 0.910 128 V CB 2.156 33.377 31.823 -1.004 0.000 1.008 128 V HN 0.816 nan 8.190 nan 0.000 0.424 129 W N 3.773 124.751 121.300 -0.537 0.000 3.033 129 W HA 0.886 5.546 4.660 0.000 0.000 0.336 129 W C -1.937 174.435 176.519 -0.245 0.000 1.173 129 W CA -1.177 55.875 57.345 -0.489 0.000 1.185 129 W CB 1.488 30.468 29.460 -0.800 0.000 1.425 129 W HN 0.306 nan 8.180 nan 0.000 0.536 130 V N 3.854 123.785 119.914 0.028 0.000 2.444 130 V HA 0.460 4.580 4.120 0.000 0.000 0.294 130 V C -0.189 176.063 176.094 0.264 0.000 1.022 130 V CA -0.902 61.441 62.300 0.072 0.000 0.850 130 V CB 1.006 32.858 31.823 0.050 0.000 0.992 130 V HN 0.606 nan 8.190 nan 0.000 0.426 131 L N 3.962 125.386 121.223 0.335 0.000 2.325 131 L HA 0.824 5.164 4.340 0.000 0.000 0.278 131 L C 0.199 177.461 176.870 0.655 0.000 1.023 131 L CA -0.111 55.042 54.840 0.522 0.000 0.811 131 L CB 1.994 44.372 42.059 0.533 0.000 1.249 131 L HN 0.741 nan 8.230 nan 0.000 0.431 132 S N 1.651 117.743 115.700 0.653 0.000 2.569 132 S HA 0.452 4.922 4.470 0.000 0.000 0.280 132 S C 0.598 175.307 174.600 0.182 0.000 1.111 132 S CA -0.842 57.639 58.200 0.467 0.000 0.887 132 S CB 2.036 65.441 63.200 0.341 0.000 1.095 132 S HN 0.668 nan 8.310 nan 0.000 0.476 133 R N 1.042 121.328 120.500 -0.357 0.000 2.193 133 R HA -0.001 4.339 4.340 0.000 0.000 0.229 133 R C 0.951 177.229 176.300 -0.036 0.000 1.110 133 R CA 1.210 57.007 56.100 -0.506 0.000 0.988 133 R CB -0.355 29.571 30.300 -0.624 0.000 0.871 133 R HN 0.758 nan 8.270 nan 0.000 0.458 134 S N -1.163 114.545 115.700 0.013 0.000 2.638 134 S HA 0.249 4.719 4.470 0.000 0.000 0.298 134 S C 0.953 175.442 174.600 -0.185 0.000 1.111 134 S CA -0.789 57.372 58.200 -0.064 0.000 1.027 134 S CB 1.960 65.118 63.200 -0.070 0.000 1.064 134 S HN -0.020 nan 8.310 nan 0.000 0.525 135 M N 1.221 120.496 119.600 -0.541 0.000 2.374 135 M HA 0.077 4.557 4.480 0.000 0.000 0.264 135 M C -0.414 175.828 176.300 -0.097 0.000 1.067 135 M CA 0.698 55.550 55.300 -0.746 0.000 1.103 135 M CB -0.009 32.001 32.600 -0.984 0.000 1.402 135 M HN 0.579 nan 8.290 nan 0.000 0.444 136 V N 0.510 120.391 119.914 -0.054 0.000 2.709 136 V HA 0.344 4.464 4.120 0.000 0.000 0.308 136 V C -0.254 175.870 176.094 0.049 0.000 1.062 136 V CA -1.071 61.254 62.300 0.042 0.000 0.901 136 V CB 1.977 33.798 31.823 -0.003 0.000 1.003 136 V HN 0.072 nan 8.190 nan 0.000 0.425 137 L N 4.713 125.991 121.223 0.092 0.000 2.433 137 L HA 0.404 4.744 4.340 0.000 0.000 0.275 137 L C 0.797 177.680 176.870 0.021 0.000 1.128 137 L CA 0.445 55.327 54.840 0.070 0.000 0.875 137 L CB 0.673 42.783 42.059 0.086 0.000 1.171 137 L HN 1.004 nan 8.230 nan 0.000 0.463 138 T N -0.385 114.177 114.554 0.014 0.000 2.926 138 T HA 0.736 5.086 4.350 0.000 0.000 0.289 138 T C 0.822 175.527 174.700 0.008 0.000 1.054 138 T CA -0.018 62.082 62.100 -0.001 0.000 1.015 138 T CB 2.116 70.978 68.868 -0.010 0.000 1.167 138 T HN 0.780 nan 8.240 nan 0.000 0.526 139 G N 1.257 110.057 108.800 0.001 0.000 2.672 139 G HA2 -0.422 3.538 3.960 0.000 0.000 0.332 139 G HA3 -0.422 3.538 3.960 0.000 0.000 0.332 139 G C 0.840 175.751 174.900 0.018 0.000 1.213 139 G CA 1.165 46.269 45.100 0.007 0.000 0.980 139 G HN 1.045 nan 8.290 nan 0.000 0.548 140 E N 0.562 120.780 120.200 0.031 0.000 2.049 140 E HA -0.065 4.286 4.350 0.000 0.000 0.198 140 E C 3.102 179.745 176.600 0.071 0.000 1.007 140 E CA 1.984 58.416 56.400 0.052 0.000 0.809 140 E CB -0.415 29.321 29.700 0.060 0.000 0.749 140 E HN 0.750 nan 8.360 nan 0.000 0.450 141 A N 0.909 123.779 122.820 0.082 0.000 1.902 141 A HA -0.226 4.094 4.320 0.000 0.000 0.217 141 A C 2.045 179.603 177.584 -0.043 0.000 1.181 141 A CA 1.717 53.810 52.037 0.095 0.000 0.623 141 A CB -0.406 18.676 19.000 0.136 0.000 0.818 141 A HN 0.113 nan 8.150 nan 0.000 0.443 142 K N -1.083 119.307 120.400 -0.017 0.000 2.057 142 K HA -0.120 4.200 4.320 0.000 0.000 0.207 142 K C 2.012 178.592 176.600 -0.034 0.000 1.049 142 K CA 1.825 58.092 56.287 -0.034 0.000 0.931 142 K CB -0.254 32.234 32.500 -0.019 0.000 0.714 142 K HN 0.479 nan 8.250 nan 0.000 0.440 143 T N 0.432 114.981 114.554 -0.009 0.000 2.867 143 T HA -0.068 4.282 4.350 0.000 0.000 0.268 143 T C 1.697 176.406 174.700 0.015 0.000 1.057 143 T CA 1.066 63.170 62.100 0.006 0.000 1.136 143 T CB -0.086 68.793 68.868 0.018 0.000 0.874 143 T HN 0.337 nan 8.240 nan 0.000 0.466 144 A N 0.947 123.774 122.820 0.012 0.000 1.854 144 A HA 0.015 4.335 4.320 0.000 0.000 0.214 144 A C 2.546 180.112 177.584 -0.031 0.000 1.192 144 A CA 1.041 53.107 52.037 0.047 0.000 0.611 144 A CB -0.980 18.111 19.000 0.152 0.000 0.832 144 A HN 0.319 nan 8.150 nan 0.000 0.442 145 V N 0.370 120.146 119.914 -0.231 0.000 2.343 145 V HA -0.283 3.838 4.120 0.000 0.000 0.247 145 V C 2.433 178.532 176.094 0.008 0.000 1.051 145 V CA 2.403 64.566 62.300 -0.227 0.000 1.036 145 V CB -0.848 30.782 31.823 -0.322 0.000 0.654 145 V HN 0.645 nan 8.190 nan 0.000 0.451 146 E N 0.100 120.305 120.200 0.008 0.000 2.106 146 E HA -0.187 4.163 4.350 0.000 0.000 0.192 146 E C 2.064 178.685 176.600 0.035 0.000 0.984 146 E CA 1.267 57.686 56.400 0.032 0.000 0.806 146 E CB -0.212 29.497 29.700 0.015 0.000 0.750 146 E HN 0.582 nan 8.360 nan 0.000 0.458 147 N N 0.353 119.080 118.700 0.045 0.000 2.244 147 N HA -0.178 4.562 4.740 0.000 0.000 0.183 147 N C 1.560 177.097 175.510 0.044 0.000 1.016 147 N CA 0.840 53.915 53.050 0.041 0.000 0.866 147 N CB -0.427 38.093 38.487 0.054 0.000 0.980 147 N HN 0.253 nan 8.380 nan 0.000 0.430 148 Y N 1.518 121.821 120.300 0.006 0.000 2.181 148 Y HA -0.049 4.501 4.550 0.000 0.000 0.288 148 Y C 2.054 177.952 175.900 -0.003 0.000 1.146 148 Y CA 1.325 59.431 58.100 0.010 0.000 1.164 148 Y CB -0.344 38.131 38.460 0.026 0.000 0.982 148 Y HN -0.030 nan 8.280 nan 0.000 0.515 149 L N -0.590 120.567 121.223 -0.109 0.000 2.156 149 L HA -0.184 4.157 4.340 0.000 0.000 0.208 149 L C 2.304 179.069 176.870 -0.174 0.000 1.095 149 L CA 1.110 55.870 54.840 -0.134 0.000 0.770 149 L CB -0.442 41.634 42.059 0.029 0.000 0.914 149 L HN 0.262 nan 8.230 nan 0.000 0.439 150 I N -0.226 120.271 120.570 -0.122 0.000 2.252 150 I HA -0.170 4.000 4.170 0.000 0.000 0.245 150 I C 2.279 178.313 176.117 -0.139 0.000 1.102 150 I CA 1.490 62.733 61.300 -0.095 0.000 1.385 150 I CB -0.545 37.425 38.000 -0.049 0.000 1.064 150 I HN 0.233 nan 8.210 nan 0.000 0.414 151 G N -0.529 108.150 108.800 -0.202 0.000 3.042 151 G HA2 -0.031 3.929 3.960 0.000 0.000 0.212 151 G HA3 -0.031 3.929 3.960 0.000 0.000 0.212 151 G C 0.638 175.365 174.900 -0.288 0.000 1.166 151 G CA -0.076 44.907 45.100 -0.195 0.000 0.767 151 G HN 0.250 nan 8.290 nan 0.000 0.546 152 S N 1.180 116.616 115.700 -0.439 0.000 2.528 152 S HA 0.365 4.835 4.470 0.000 0.000 0.277 152 S C -0.410 174.048 174.600 -0.238 0.000 1.297 152 S CA -1.137 56.761 58.200 -0.503 0.000 1.052 152 S CB 1.591 64.396 63.200 -0.659 0.000 0.917 152 S HN 0.095 nan 8.310 nan 0.000 0.492 153 P HA 0.032 nan 4.420 nan 0.000 0.227 153 P C 1.036 178.276 177.300 -0.099 0.000 1.161 153 P CA 0.750 63.784 63.100 -0.109 0.000 0.788 153 P CB -0.121 31.526 31.700 -0.088 0.000 0.822 154 V N -4.261 115.569 119.914 -0.141 0.000 3.645 154 V HA 0.234 4.354 4.120 0.000 0.000 0.275 154 V C 0.597 176.657 176.094 -0.056 0.000 1.356 154 V CA -0.125 62.084 62.300 -0.152 0.000 1.051 154 V CB 0.035 31.615 31.823 -0.405 0.000 0.828 154 V HN -0.247 nan 8.190 nan 0.000 0.441 155 V N 2.015 121.912 119.914 -0.029 0.000 2.435 155 V HA 0.515 4.635 4.120 0.000 0.000 0.290 155 V C -0.723 175.445 176.094 0.122 0.000 1.030 155 V CA -0.274 62.086 62.300 0.099 0.000 0.881 155 V CB 1.564 33.434 31.823 0.079 0.000 0.983 155 V HN 0.362 nan 8.190 nan 0.000 0.445 156 D N 2.900 123.443 120.400 0.240 0.000 2.467 156 D HA 0.174 4.814 4.640 0.000 0.000 0.220 156 D C 1.358 177.759 176.300 0.168 0.000 1.103 156 D CA 0.131 54.217 54.000 0.144 0.000 0.886 156 D CB 1.615 42.463 40.800 0.081 0.000 1.025 156 D HN 0.623 nan 8.370 nan 0.000 0.514 157 S N 3.239 119.010 115.700 0.117 0.000 2.387 157 S HA -0.297 4.173 4.470 0.000 0.000 0.230 157 S C 1.646 176.326 174.600 0.133 0.000 1.035 157 S CA 1.039 59.316 58.200 0.130 0.000 1.014 157 S CB -0.258 63.001 63.200 0.097 0.000 0.836 157 S HN 0.573 nan 8.310 nan 0.000 0.466 158 Q N 1.019 120.873 119.800 0.090 0.000 2.152 158 Q HA -0.074 4.266 4.340 0.000 0.000 0.206 158 Q C 2.193 178.229 176.000 0.061 0.000 0.985 158 Q CA 1.569 57.413 55.803 0.068 0.000 0.863 158 Q CB -0.230 28.529 28.738 0.034 0.000 0.904 158 Q HN 0.597 nan 8.270 nan 0.000 0.422 159 K N 0.015 120.441 120.400 0.044 0.000 2.366 159 K HA 0.064 4.384 4.320 0.000 0.000 0.198 159 K C -0.000 176.658 176.600 0.098 0.000 1.044 159 K CA -0.061 56.210 56.287 -0.027 0.000 0.973 159 K CB 0.221 32.535 32.500 -0.310 0.000 0.767 159 K HN 0.126 nan 8.250 nan 0.000 0.475 160 L N 2.131 123.467 121.223 0.188 0.000 2.462 160 L HA 0.052 4.392 4.340 0.000 0.000 0.272 160 L C -0.388 176.483 176.870 0.002 0.000 1.166 160 L CA -0.373 54.526 54.840 0.098 0.000 0.880 160 L CB 0.961 42.992 42.059 -0.047 0.000 1.142 160 L HN -0.172 nan 8.230 nan 0.000 0.473 161 V N 4.512 124.408 119.914 -0.031 0.000 2.394 161 V HA 0.235 4.355 4.120 0.000 0.000 0.282 161 V C -0.395 175.632 176.094 -0.112 0.000 1.031 161 V CA -0.556 61.746 62.300 0.002 0.000 0.881 161 V CB 1.084 32.932 31.823 0.042 0.000 0.982 161 V HN 0.354 nan 8.190 nan 0.000 0.451 162 Y N 2.025 122.349 120.300 0.038 0.000 2.308 162 Y HA 0.360 4.911 4.550 0.000 0.000 0.329 162 Y C 1.127 177.002 175.900 -0.042 0.000 1.111 162 Y CA -0.080 58.032 58.100 0.021 0.000 1.179 162 Y CB 1.387 39.860 38.460 0.022 0.000 1.201 162 Y HN 0.614 nan 8.280 nan 0.000 0.483 163 S N 1.859 117.567 115.700 0.014 0.000 2.576 163 S HA 0.071 4.541 4.470 0.000 0.000 0.276 163 S C -0.539 173.881 174.600 -0.301 0.000 1.339 163 S CA -0.458 57.579 58.200 -0.272 0.000 1.039 163 S CB 0.377 63.163 63.200 -0.690 0.000 0.902 163 S HN 0.572 nan 8.310 nan 0.000 0.516 164 D N 0.899 121.096 120.400 -0.337 0.000 2.420 164 D HA 0.293 4.934 4.640 0.000 0.000 0.255 164 D C -0.587 175.596 176.300 -0.195 0.000 1.185 164 D CA -0.694 53.198 54.000 -0.179 0.000 0.904 164 D CB -0.070 40.691 40.800 -0.065 0.000 1.102 164 D HN 0.314 nan 8.370 nan 0.000 0.534 165 F N 1.196 121.179 119.950 0.055 0.000 2.733 165 F HA 0.123 4.650 4.527 0.000 0.000 0.301 165 F C 1.554 177.378 175.800 0.040 0.000 1.240 165 F CA -0.014 58.027 58.000 0.068 0.000 1.432 165 F CB -0.476 38.522 39.000 -0.004 0.000 1.089 165 F HN 0.120 nan 8.300 nan 0.000 0.533 171 K N 0.000 120.468 120.400 0.114 0.000 2.780 171 K HA 0.000 4.320 4.320 0.000 0.000 0.191 171 K CA 0.000 56.343 56.287 0.093 0.000 0.838 171 K CB 0.000 32.558 32.500 0.096 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543