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 1cr9_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LSVTIGQPAS IScKSSSDGK TYLIWVFQRP GQSPKRLIFL DATA SEQUENCE VSKRDSGVPD RFTGSGSGTD FTLKISRVEA EDVGVYYcWQ GTHFHTVXGG DATA SEQUENCE GTKLEAXRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.278 176.300 -0.037 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.012 0.000 0.868 1 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 2 V N 1.797 121.676 119.914 -0.059 0.000 2.479 2 V HA 0.214 4.334 4.120 -0.000 0.000 0.281 2 V C 0.422 176.482 176.094 -0.057 0.000 1.031 2 V CA -0.296 61.949 62.300 -0.091 0.000 1.038 2 V CB 1.044 32.778 31.823 -0.148 0.000 0.981 2 V HN 0.347 nan 8.190 nan 0.000 0.478 3 V N 6.814 126.703 119.914 -0.041 0.000 2.465 3 V HA 0.402 4.522 4.120 -0.000 0.000 0.279 3 V C 0.226 176.314 176.094 -0.010 0.000 1.045 3 V CA -0.579 61.707 62.300 -0.025 0.000 0.938 3 V CB 1.408 33.224 31.823 -0.013 0.000 0.986 3 V HN 0.702 nan 8.190 nan 0.000 0.467 4 M N 3.746 123.341 119.600 -0.008 0.000 2.114 4 M HA 0.391 4.871 4.480 -0.000 0.000 0.332 4 M C -0.232 176.086 176.300 0.031 0.000 1.014 4 M CA -0.148 55.158 55.300 0.010 0.000 0.956 4 M CB 1.085 33.676 32.600 -0.014 0.000 1.551 4 M HN 0.586 nan 8.290 nan 0.000 0.427 5 T N 3.809 118.393 114.554 0.051 0.000 2.770 5 T HA 0.474 4.824 4.350 -0.000 0.000 0.283 5 T C 0.001 174.756 174.700 0.091 0.000 0.988 5 T CA -0.524 61.613 62.100 0.061 0.000 0.957 5 T CB 1.391 70.290 68.868 0.052 0.000 0.930 5 T HN 0.491 nan 8.240 nan 0.000 0.443 6 Q N 1.736 121.595 119.800 0.100 0.000 2.274 6 Q HA 0.628 4.968 4.340 -0.000 0.000 0.260 6 Q C -0.666 175.402 176.000 0.113 0.000 0.974 6 Q CA -0.698 55.188 55.803 0.139 0.000 0.876 6 Q CB 1.873 30.708 28.738 0.161 0.000 1.297 6 Q HN 0.536 nan 8.270 nan 0.000 0.446 7 T N 3.286 117.913 114.554 0.122 0.000 2.952 7 T HA 0.446 4.796 4.350 -0.000 0.000 0.305 7 T C -2.563 172.186 174.700 0.081 0.000 1.064 7 T CA -1.129 61.022 62.100 0.085 0.000 1.008 7 T CB 1.785 70.694 68.868 0.068 0.000 1.078 7 T HN 0.412 nan 8.240 nan 0.000 0.459 8 P HA 0.372 nan 4.420 nan 0.000 0.277 8 P C 0.450 177.786 177.300 0.059 0.000 1.271 8 P CA -0.593 62.536 63.100 0.049 0.000 0.795 8 P CB 1.329 33.050 31.700 0.035 0.000 1.101 9 L N -0.901 120.352 121.223 0.049 0.000 2.209 9 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 9 L C 1.191 178.089 176.870 0.047 0.000 1.094 9 L CA 1.209 56.078 54.840 0.048 0.000 0.790 9 L CB -0.169 41.912 42.059 0.038 0.000 0.932 9 L HN 0.331 nan 8.230 nan 0.000 0.447 10 S N 0.312 116.038 115.700 0.044 0.000 2.519 10 S HA 0.512 4.982 4.470 -0.000 0.000 0.309 10 S C -1.001 173.628 174.600 0.049 0.000 1.100 10 S CA -0.372 57.857 58.200 0.048 0.000 1.059 10 S CB 2.097 65.320 63.200 0.039 0.000 1.008 10 S HN -0.026 nan 8.310 nan 0.000 0.478 11 L N 3.903 125.162 121.223 0.060 0.000 2.342 11 L HA 0.594 4.934 4.340 -0.000 0.000 0.276 11 L C -0.330 176.575 176.870 0.057 0.000 0.997 11 L CA 0.020 54.887 54.840 0.046 0.000 0.838 11 L CB 1.506 43.582 42.059 0.029 0.000 1.224 11 L HN 0.570 nan 8.230 nan 0.000 0.416 12 S N 3.940 119.671 115.700 0.051 0.000 2.429 12 S HA 0.850 5.320 4.470 -0.000 0.000 0.302 12 S C -0.737 173.887 174.600 0.040 0.000 1.115 12 S CA -0.415 57.824 58.200 0.065 0.000 1.095 12 S CB 0.638 63.884 63.200 0.077 0.000 0.987 12 S HN 0.418 nan 8.310 nan 0.000 0.474 13 V N 3.881 123.816 119.914 0.036 0.000 2.914 13 V HA 0.535 4.655 4.120 -0.000 0.000 0.314 13 V C 0.098 176.193 176.094 0.002 0.000 1.084 13 V CA -0.913 61.390 62.300 0.005 0.000 0.963 13 V CB 2.300 34.111 31.823 -0.021 0.000 1.025 13 V HN 0.806 nan 8.190 nan 0.000 0.432 14 T N 4.319 118.865 114.554 -0.014 0.000 2.845 14 T HA 0.469 4.818 4.350 -0.000 0.000 0.288 14 T C 0.187 174.863 174.700 -0.039 0.000 0.980 14 T CA -0.295 61.791 62.100 -0.023 0.000 1.071 14 T CB 0.677 69.533 68.868 -0.020 0.000 0.941 14 T HN 0.336 nan 8.240 nan 0.000 0.487 15 I N 2.680 123.221 120.570 -0.047 0.000 2.845 15 I HA 0.050 4.220 4.170 -0.000 0.000 0.296 15 I C 1.724 177.809 176.117 -0.053 0.000 1.216 15 I CA 1.342 62.611 61.300 -0.052 0.000 1.438 15 I CB -0.383 37.585 38.000 -0.054 0.000 1.342 15 I HN 1.074 nan 8.210 nan 0.000 0.577 16 G N 5.053 113.815 108.800 -0.063 0.000 2.241 16 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 16 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 16 G C 0.401 175.258 174.900 -0.071 0.000 0.998 16 G CA -0.357 44.704 45.100 -0.065 0.000 0.621 16 G HN 0.545 nan 8.290 nan 0.000 0.519 17 Q N 1.447 121.205 119.800 -0.070 0.000 2.306 17 Q HA 0.443 4.783 4.340 -0.000 0.000 0.241 17 Q C -2.002 173.940 176.000 -0.097 0.000 0.948 17 Q CA -1.466 54.294 55.803 -0.071 0.000 0.886 17 Q CB 1.476 30.181 28.738 -0.055 0.000 1.227 17 Q HN 0.394 nan 8.270 nan 0.000 0.457 18 P HA 0.391 nan 4.420 nan 0.000 0.276 18 P C -1.409 175.817 177.300 -0.123 0.000 1.261 18 P CA -0.291 62.735 63.100 -0.124 0.000 0.800 18 P CB 1.042 32.679 31.700 -0.106 0.000 1.066 19 A N 0.074 122.800 122.820 -0.157 0.000 2.587 19 A HA 0.641 4.961 4.320 -0.000 0.000 0.293 19 A C -1.100 176.382 177.584 -0.170 0.000 1.087 19 A CA -0.550 51.397 52.037 -0.151 0.000 0.692 19 A CB 1.374 20.270 19.000 -0.173 0.000 1.291 19 A HN 0.454 nan 8.150 nan 0.000 0.407 20 S N 0.464 116.080 115.700 -0.140 0.000 2.614 20 S HA 0.666 5.136 4.470 -0.000 0.000 0.275 20 S C -1.393 173.143 174.600 -0.107 0.000 1.161 20 S CA -0.397 57.722 58.200 -0.134 0.000 0.969 20 S CB 0.437 63.586 63.200 -0.085 0.000 1.059 20 S HN 0.576 nan 8.310 nan 0.000 0.482 21 I N 3.534 124.019 120.570 -0.141 0.000 2.362 21 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 21 I C 0.070 176.248 176.117 0.102 0.000 0.994 21 I CA -0.427 60.848 61.300 -0.041 0.000 1.158 21 I CB 2.058 39.994 38.000 -0.107 0.000 1.315 21 I HN 0.447 nan 8.210 nan 0.000 0.451 22 S N 4.727 120.531 115.700 0.175 0.000 2.541 22 S HA 0.394 4.864 4.470 -0.000 0.000 0.283 22 S C -0.748 174.053 174.600 0.336 0.000 1.196 22 S CA -0.503 57.839 58.200 0.237 0.000 1.062 22 S CB 1.467 64.748 63.200 0.135 0.000 1.009 22 S HN 0.730 nan 8.310 nan 0.000 0.502 23 c N 4.928 123.761 118.600 0.388 0.000 2.381 23 c HA 0.573 5.143 4.570 -0.000 0.000 0.328 23 c C -0.819 173.431 174.090 0.267 0.000 1.190 23 c CA -0.772 55.739 56.329 0.302 0.000 1.369 23 c CB -0.313 42.326 42.510 0.215 0.000 2.029 23 c HN 0.869 nan 8.230 nan 0.000 0.448 24 K N 3.904 124.408 120.400 0.173 0.000 2.244 24 K HA 0.592 4.912 4.320 -0.000 0.000 0.260 24 K C -0.226 176.449 176.600 0.125 0.000 0.951 24 K CA -0.052 56.318 56.287 0.138 0.000 0.826 24 K CB 2.054 34.602 32.500 0.079 0.000 1.108 24 K HN 0.834 nan 8.250 nan 0.000 0.433 25 S N -0.036 115.752 115.700 0.146 0.000 2.549 25 S HA 0.119 4.589 4.470 -0.000 0.000 0.297 25 S C 1.074 175.702 174.600 0.046 0.000 1.115 25 S CA -0.733 57.524 58.200 0.095 0.000 1.059 25 S CB 1.690 64.970 63.200 0.133 0.000 1.046 25 S HN 0.634 nan 8.310 nan 0.000 0.506 26 S N 1.409 117.112 115.700 0.006 0.000 2.447 26 S HA -0.084 4.386 4.470 -0.000 0.000 0.233 26 S C 1.300 175.884 174.600 -0.026 0.000 1.006 26 S CA 1.028 59.222 58.200 -0.011 0.000 0.957 26 S CB -0.678 62.508 63.200 -0.023 0.000 0.773 26 S HN 1.140 nan 8.310 nan 0.000 0.507 27 S N 1.042 116.774 115.700 0.053 0.000 2.917 27 S HA 0.067 4.537 4.470 -0.000 0.000 0.269 27 S C 0.808 175.440 174.600 0.052 0.000 1.072 27 S CA 0.286 58.513 58.200 0.045 0.000 0.967 27 S CB -0.710 62.511 63.200 0.034 0.000 0.906 27 S HN 0.527 nan 8.310 nan 0.000 0.463 28 D N 2.477 122.923 120.400 0.077 0.000 2.368 28 D HA 0.315 4.955 4.640 -0.000 0.000 0.250 28 D C 1.492 177.823 176.300 0.051 0.000 1.142 28 D CA 0.860 54.906 54.000 0.077 0.000 0.925 28 D CB -0.864 40.008 40.800 0.118 0.000 0.896 28 D HN 0.769 nan 8.370 nan 0.000 0.525 29 G N -0.312 108.509 108.800 0.034 0.000 2.302 29 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.263 29 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.263 29 G C 0.347 175.231 174.900 -0.027 0.000 0.995 29 G CA 0.660 45.767 45.100 0.011 0.000 0.622 29 G HN 0.555 nan 8.290 nan 0.000 0.538 30 K N 0.391 120.747 120.400 -0.075 0.000 2.090 30 K HA 0.593 4.913 4.320 -0.000 0.000 0.249 30 K C -0.525 175.860 176.600 -0.359 0.000 0.995 30 K CA -0.157 55.982 56.287 -0.247 0.000 0.914 30 K CB 1.109 33.380 32.500 -0.381 0.000 1.057 30 K HN 0.070 nan 8.250 nan 0.000 0.462 31 T N 1.961 116.264 114.554 -0.419 0.000 2.791 31 T HA 0.239 4.589 4.350 -0.000 0.000 0.288 31 T C -0.941 173.483 174.700 -0.461 0.000 0.999 31 T CA -0.577 61.352 62.100 -0.285 0.000 0.952 31 T CB 0.052 68.902 68.868 -0.030 0.000 0.938 31 T HN 0.311 nan 8.240 nan 0.000 0.444 32 Y N 3.957 124.226 120.300 -0.050 0.000 2.714 32 Y HA 0.418 4.968 4.550 -0.000 0.000 0.333 32 Y C 0.193 175.986 175.900 -0.178 0.000 1.220 32 Y CA -0.818 57.225 58.100 -0.095 0.000 1.513 32 Y CB 0.272 38.672 38.460 -0.100 0.000 1.435 32 Y HN 0.294 nan 8.280 nan 0.000 0.489 33 L N 6.320 127.438 121.223 -0.174 0.000 2.381 33 L HA 0.638 4.978 4.340 -0.000 0.000 0.274 33 L C -0.847 175.885 176.870 -0.231 0.000 0.988 33 L CA -0.852 53.783 54.840 -0.341 0.000 0.824 33 L CB 1.403 42.993 42.059 -0.781 0.000 1.263 33 L HN 0.590 nan 8.230 nan 0.000 0.410 34 I N 0.505 120.930 120.570 -0.242 0.000 2.892 34 I HA 0.607 4.777 4.170 -0.000 0.000 0.306 34 I C -1.755 174.244 176.117 -0.197 0.000 1.078 34 I CA -0.778 60.444 61.300 -0.131 0.000 1.032 34 I CB 2.514 40.423 38.000 -0.152 0.000 1.229 34 I HN 0.618 nan 8.210 nan 0.000 0.435 35 W N 3.720 125.060 121.300 0.066 0.000 2.532 35 W HA 0.708 5.368 4.660 -0.000 0.000 0.321 35 W C -0.895 175.716 176.519 0.154 0.000 1.037 35 W CA -0.711 56.726 57.345 0.154 0.000 1.220 35 W CB 2.045 31.600 29.460 0.160 0.000 1.361 35 W HN 0.195 nan 8.180 nan 0.000 0.468 36 V N 4.474 124.666 119.914 0.464 0.000 2.628 36 V HA 0.498 4.618 4.120 -0.000 0.000 0.306 36 V C -1.035 175.326 176.094 0.445 0.000 1.045 36 V CA -1.027 61.492 62.300 0.365 0.000 0.905 36 V CB 1.783 33.797 31.823 0.318 0.000 0.997 36 V HN 0.301 nan 8.190 nan 0.000 0.436 37 F N 3.630 123.639 119.950 0.099 0.000 2.532 37 F HA 0.698 5.225 4.527 -0.000 0.000 0.321 37 F C -0.377 175.406 175.800 -0.027 0.000 1.089 37 F CA -0.323 57.612 58.000 -0.109 0.000 0.926 37 F CB 1.794 40.633 39.000 -0.268 0.000 1.168 37 F HN 0.494 nan 8.300 nan 0.000 0.459 38 Q N 5.726 124.976 119.800 -0.917 0.000 2.271 38 Q HA 0.367 4.707 4.340 -0.000 0.000 0.268 38 Q C -1.469 173.995 176.000 -0.893 0.000 1.021 38 Q CA -0.901 54.499 55.803 -0.673 0.000 0.802 38 Q CB 1.929 30.586 28.738 -0.135 0.000 1.282 38 Q HN 0.893 nan 8.270 nan 0.000 0.431 39 R N 3.517 123.606 120.500 -0.684 0.000 2.404 39 R HA 0.462 4.802 4.340 -0.000 0.000 0.291 39 R C -2.361 173.822 176.300 -0.195 0.000 1.025 39 R CA -1.714 54.152 56.100 -0.391 0.000 0.991 39 R CB 0.902 31.092 30.300 -0.184 0.000 1.053 39 R HN 0.395 nan 8.270 nan 0.000 0.479 40 P HA 0.045 nan 4.420 nan 0.000 0.264 40 P C -0.260 177.019 177.300 -0.035 0.000 1.193 40 P CA 0.682 63.751 63.100 -0.051 0.000 0.763 40 P CB 0.779 32.472 31.700 -0.012 0.000 0.810 41 G N 1.329 110.114 108.800 -0.025 0.000 2.225 41 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.264 41 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.264 41 G C -0.213 174.672 174.900 -0.024 0.000 1.060 41 G CA -0.235 44.855 45.100 -0.016 0.000 0.833 41 G HN 0.588 nan 8.290 nan 0.000 0.498 42 Q N -1.099 118.678 119.800 -0.038 0.000 2.590 42 Q HA 0.573 4.913 4.340 -0.000 0.000 0.295 42 Q C -0.363 175.613 176.000 -0.039 0.000 0.973 42 Q CA -0.715 55.066 55.803 -0.036 0.000 0.768 42 Q CB 1.488 30.198 28.738 -0.046 0.000 1.479 42 Q HN 0.254 nan 8.270 nan 0.000 0.419 43 S N 2.085 117.769 115.700 -0.025 0.000 2.564 43 S HA 0.286 4.756 4.470 -0.000 0.000 0.278 43 S C -2.262 172.324 174.600 -0.023 0.000 1.333 43 S CA -0.804 57.385 58.200 -0.017 0.000 1.048 43 S CB 0.074 63.270 63.200 -0.006 0.000 0.900 43 S HN 0.285 nan 8.310 nan 0.000 0.505 44 P HA 0.207 nan 4.420 nan 0.000 0.271 44 P C -0.510 176.805 177.300 0.025 0.000 1.233 44 P CA -0.309 62.794 63.100 0.005 0.000 0.789 44 P CB 0.440 32.169 31.700 0.049 0.000 0.951 45 K N 0.986 121.423 120.400 0.061 0.000 2.464 45 K HA 0.412 4.732 4.320 -0.000 0.000 0.253 45 K C -0.863 175.789 176.600 0.087 0.000 0.933 45 K CA -0.909 55.421 56.287 0.072 0.000 0.801 45 K CB 1.916 34.485 32.500 0.116 0.000 1.271 45 K HN 0.284 nan 8.250 nan 0.000 0.430 46 R N 4.131 124.654 120.500 0.039 0.000 2.404 46 R HA 0.299 4.639 4.340 -0.000 0.000 0.291 46 R C 0.161 176.505 176.300 0.073 0.000 1.025 46 R CA -0.166 55.962 56.100 0.046 0.000 0.991 46 R CB 0.650 30.937 30.300 -0.022 0.000 1.053 46 R HN 0.764 nan 8.270 nan 0.000 0.479 47 L N 3.397 124.682 121.223 0.104 0.000 2.515 47 L HA 0.339 4.679 4.340 -0.000 0.000 0.202 47 L C 0.207 177.122 176.870 0.075 0.000 1.056 47 L CA 0.096 54.950 54.840 0.025 0.000 0.847 47 L CB 0.351 42.377 42.059 -0.055 0.000 1.131 47 L HN 0.483 nan 8.230 nan 0.000 0.484 48 I N 0.193 120.866 120.570 0.172 0.000 2.647 48 I HA 0.349 4.519 4.170 -0.000 0.000 0.295 48 I C -1.006 175.233 176.117 0.203 0.000 1.078 48 I CA -0.503 60.882 61.300 0.141 0.000 1.048 48 I CB 1.965 40.104 38.000 0.231 0.000 1.239 48 I HN -0.061 nan 8.210 nan 0.000 0.421 49 F N 3.062 123.040 119.950 0.046 0.000 2.603 49 F HA 0.735 5.261 4.527 -0.000 0.000 0.317 49 F C 0.340 176.139 175.800 -0.003 0.000 1.066 49 F CA -1.361 56.636 58.000 -0.004 0.000 0.941 49 F CB 1.219 40.202 39.000 -0.028 0.000 1.291 49 F HN 0.285 nan 8.300 nan 0.000 0.472 50 L N 2.021 123.329 121.223 0.141 0.000 3.660 50 L HA -0.341 3.999 4.340 -0.000 0.000 0.440 50 L C 0.713 177.542 176.870 -0.070 0.000 1.262 50 L CA 0.496 55.327 54.840 -0.015 0.000 0.837 50 L CB -1.649 40.425 42.059 0.025 0.000 1.689 50 L HN 0.920 nan 8.230 nan 0.000 0.890 51 V N -3.147 116.744 119.914 -0.038 0.000 0.456 51 V HA -0.476 3.644 4.120 -0.000 0.000 0.092 51 V C 1.389 177.545 176.094 0.103 0.000 2.503 51 V CA 2.587 64.920 62.300 0.056 0.000 3.694 51 V CB -1.301 30.590 31.823 0.115 0.000 0.970 51 V HN 0.910 nan 8.190 nan 0.000 1.019 52 S N -1.827 113.865 115.700 -0.013 0.000 2.787 52 S HA 0.311 4.781 4.470 -0.000 0.000 0.255 52 S C 0.114 174.616 174.600 -0.164 0.000 1.051 52 S CA -0.262 57.914 58.200 -0.040 0.000 1.124 52 S CB 0.329 63.520 63.200 -0.014 0.000 1.104 52 S HN 0.722 nan 8.310 nan 0.000 0.623 53 K N 2.162 122.342 120.400 -0.367 0.000 2.316 53 K HA 0.328 4.648 4.320 -0.000 0.000 0.289 53 K C -0.240 175.996 176.600 -0.608 0.000 1.070 53 K CA -0.288 55.636 56.287 -0.604 0.000 0.928 53 K CB 1.024 32.900 32.500 -1.040 0.000 1.039 53 K HN 0.196 nan 8.250 nan 0.000 0.480 54 R N 2.292 122.619 120.500 -0.287 0.000 2.438 54 R HA 0.039 4.379 4.340 -0.000 0.000 0.287 54 R C 0.039 176.327 176.300 -0.020 0.000 1.077 54 R CA -0.134 55.895 56.100 -0.118 0.000 1.034 54 R CB 0.584 30.858 30.300 -0.044 0.000 0.993 54 R HN 0.603 nan 8.270 nan 0.000 0.459 55 D N 0.762 121.219 120.400 0.094 0.000 2.360 55 D HA 0.026 4.666 4.640 -0.000 0.000 0.242 55 D C -0.224 176.135 176.300 0.099 0.000 1.184 55 D CA 0.288 54.410 54.000 0.203 0.000 0.930 55 D CB 0.999 41.901 40.800 0.171 0.000 1.161 55 D HN 0.456 nan 8.370 nan 0.000 0.447 56 S N -0.383 115.374 115.700 0.095 0.000 2.549 56 S HA 0.343 4.812 4.470 -0.000 0.000 0.286 56 S C 1.309 175.927 174.600 0.031 0.000 1.314 56 S CA 0.208 58.440 58.200 0.054 0.000 1.062 56 S CB 1.106 64.334 63.200 0.045 0.000 0.865 56 S HN 0.735 nan 8.310 nan 0.000 0.498 57 G N 1.557 110.370 108.800 0.022 0.000 2.253 57 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.251 57 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.251 57 G C 0.158 175.059 174.900 0.001 0.000 0.998 57 G CA -0.009 45.098 45.100 0.012 0.000 0.621 57 G HN 0.753 nan 8.290 nan 0.000 0.524 58 V N 3.390 123.298 119.914 -0.009 0.000 2.470 58 V HA 0.358 4.478 4.120 -0.000 0.000 0.276 58 V C -1.161 174.952 176.094 0.031 0.000 1.040 58 V CA -0.931 61.340 62.300 -0.047 0.000 1.008 58 V CB 0.959 32.725 31.823 -0.095 0.000 0.990 58 V HN 0.201 nan 8.190 nan 0.000 0.477 59 P HA 0.026 nan 4.420 nan 0.000 0.266 59 P C 0.304 177.707 177.300 0.172 0.000 1.193 59 P CA -0.110 63.078 63.100 0.147 0.000 0.770 59 P CB 0.382 32.206 31.700 0.208 0.000 0.836 60 D N 2.556 123.004 120.400 0.080 0.000 2.332 60 D HA -0.084 4.556 4.640 -0.000 0.000 0.244 60 D C 0.880 177.186 176.300 0.010 0.000 1.136 60 D CA 0.410 54.440 54.000 0.051 0.000 0.884 60 D CB -0.293 40.516 40.800 0.015 0.000 0.906 60 D HN 0.313 nan 8.370 nan 0.000 0.520 61 R N -0.731 119.762 120.500 -0.012 0.000 2.240 61 R HA 0.116 4.456 4.340 -0.000 0.000 0.203 61 R C 0.042 176.154 176.300 -0.313 0.000 1.011 61 R CA 0.220 56.203 56.100 -0.197 0.000 1.007 61 R CB 0.054 30.159 30.300 -0.324 0.000 0.911 61 R HN 0.136 nan 8.270 nan 0.000 0.468 62 F N 0.537 120.424 119.950 -0.105 0.000 2.411 62 F HA 0.229 4.756 4.527 -0.000 0.000 0.350 62 F C 0.281 176.005 175.800 -0.127 0.000 1.114 62 F CA -0.119 57.800 58.000 -0.135 0.000 1.135 62 F CB 1.741 40.668 39.000 -0.121 0.000 1.120 62 F HN -0.291 nan 8.300 nan 0.000 0.495 63 T N 2.395 116.948 114.554 -0.003 0.000 2.841 63 T HA 0.592 4.942 4.350 -0.000 0.000 0.285 63 T C 0.027 174.685 174.700 -0.069 0.000 0.991 63 T CA -0.881 61.198 62.100 -0.034 0.000 0.966 63 T CB 1.508 70.343 68.868 -0.055 0.000 0.962 63 T HN 0.790 nan 8.240 nan 0.000 0.438 64 G N 1.674 110.458 108.800 -0.026 0.000 2.388 64 G HA2 0.702 4.662 3.960 -0.000 0.000 0.330 64 G HA3 0.702 4.662 3.960 -0.000 0.000 0.330 64 G C -0.585 174.372 174.900 0.095 0.000 1.142 64 G CA -0.615 44.502 45.100 0.028 0.000 0.908 64 G HN 0.910 nan 8.290 nan 0.000 0.473 65 S N -0.428 115.376 115.700 0.173 0.000 2.643 65 S HA 0.952 5.421 4.470 -0.000 0.000 0.270 65 S C -0.143 174.606 174.600 0.248 0.000 1.166 65 S CA -0.093 58.204 58.200 0.161 0.000 0.815 65 S CB 1.643 64.885 63.200 0.069 0.000 1.139 65 S HN 2.517 nan 8.310 nan 0.000 0.472 66 G N -0.067 108.826 108.800 0.155 0.000 2.354 66 G HA2 0.493 4.453 3.960 -0.000 0.000 0.582 66 G HA3 0.493 4.453 3.960 -0.000 0.000 0.582 66 G C -0.754 174.129 174.900 -0.028 0.000 1.316 66 G CA 0.131 45.231 45.100 0.001 0.000 0.995 66 G HN 2.366 nan 8.290 nan 0.000 0.573 67 S N -1.637 113.839 115.700 -0.374 0.000 2.578 67 S HA 0.886 5.356 4.470 -0.000 0.000 0.272 67 S C 1.054 175.451 174.600 -0.340 0.000 1.145 67 S CA 0.703 58.805 58.200 -0.163 0.000 0.835 67 S CB 1.256 64.438 63.200 -0.030 0.000 1.104 67 S HN 3.024 nan 8.310 nan 0.000 0.458 68 G N 1.836 110.614 108.800 -0.037 0.000 3.181 68 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.322 68 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.322 68 G C 0.906 175.818 174.900 0.020 0.000 1.246 68 G CA 1.746 46.849 45.100 0.005 0.000 0.989 68 G HN 2.297 nan 8.290 nan 0.000 0.607 69 T N -2.410 112.058 114.554 -0.142 0.000 3.043 69 T HA 0.440 4.789 4.350 -0.000 0.000 0.272 69 T C -0.018 174.555 174.700 -0.212 0.000 0.990 69 T CA 0.902 62.976 62.100 -0.043 0.000 0.897 69 T CB 0.708 69.579 68.868 0.006 0.000 1.111 69 T HN 0.465 nan 8.240 nan 0.000 0.529 70 D N 1.152 121.183 120.400 -0.615 0.000 2.481 70 D HA 0.495 5.134 4.640 -0.000 0.000 0.246 70 D C -1.349 174.476 176.300 -0.792 0.000 1.109 70 D CA -0.268 53.437 54.000 -0.491 0.000 0.845 70 D CB 1.478 42.133 40.800 -0.242 0.000 1.160 70 D HN 0.240 nan 8.370 nan 0.000 0.534 71 F N 0.219 120.251 119.950 0.137 0.000 2.577 71 F HA 0.477 5.004 4.527 0.000 0.000 0.318 71 F C 0.578 176.564 175.800 0.310 0.000 1.065 71 F CA -0.612 57.521 58.000 0.221 0.000 0.929 71 F CB 2.324 41.472 39.000 0.247 0.000 1.237 71 F HN -0.097 nan 8.300 nan 0.000 0.468 72 T N 2.766 117.590 114.554 0.450 0.000 2.912 72 T HA 0.562 4.912 4.350 -0.000 0.000 0.299 72 T C -1.798 172.910 174.700 0.014 0.000 1.052 72 T CA -0.499 61.741 62.100 0.233 0.000 0.996 72 T CB 1.963 70.879 68.868 0.080 0.000 1.070 72 T HN 0.446 nan 8.240 nan 0.000 0.465 73 L N 3.252 124.249 121.223 -0.377 0.000 2.325 73 L HA 0.604 4.944 4.340 -0.000 0.000 0.281 73 L C -0.817 175.812 176.870 -0.402 0.000 1.004 73 L CA -0.270 54.152 54.840 -0.697 0.000 0.823 73 L CB 0.770 41.890 42.059 -1.565 0.000 1.236 73 L HN 0.456 nan 8.230 nan 0.000 0.415 74 K N 6.284 126.520 120.400 -0.274 0.000 2.207 74 K HA 0.586 4.906 4.320 -0.000 0.000 0.255 74 K C -1.177 175.247 176.600 -0.293 0.000 0.941 74 K CA -0.662 55.483 56.287 -0.237 0.000 0.825 74 K CB 2.391 34.794 32.500 -0.163 0.000 1.119 74 K HN 0.544 nan 8.250 nan 0.000 0.430 75 I N 2.287 122.644 120.570 -0.355 0.000 2.382 75 I HA -0.001 4.169 4.170 -0.000 0.000 0.285 75 I C 1.402 177.314 176.117 -0.342 0.000 1.007 75 I CA -0.258 60.733 61.300 -0.515 0.000 1.142 75 I CB 1.730 39.370 38.000 -0.599 0.000 1.289 75 I HN 0.726 nan 8.210 nan 0.000 0.453 76 S N 5.370 120.889 115.700 -0.300 0.000 2.399 76 S HA -0.123 4.346 4.470 -0.000 0.000 0.231 76 S C 0.962 175.453 174.600 -0.182 0.000 1.022 76 S CA 0.635 58.715 58.200 -0.200 0.000 0.983 76 S CB -0.009 63.094 63.200 -0.162 0.000 0.803 76 S HN 0.762 nan 8.310 nan 0.000 0.480 77 R N 0.178 120.545 120.500 -0.222 0.000 2.585 77 R HA 0.442 4.782 4.340 -0.000 0.000 0.288 77 R C -2.032 174.143 176.300 -0.207 0.000 1.194 77 R CA -0.476 55.519 56.100 -0.175 0.000 1.006 77 R CB 1.390 31.611 30.300 -0.131 0.000 1.229 77 R HN 0.091 nan 8.270 nan 0.000 0.412 78 V N 4.046 123.854 119.914 -0.176 0.000 2.555 78 V HA 0.207 4.326 4.120 -0.000 0.000 0.286 78 V C 0.353 176.386 176.094 -0.101 0.000 1.044 78 V CA 0.240 62.446 62.300 -0.157 0.000 1.026 78 V CB 1.260 33.013 31.823 -0.118 0.000 0.981 78 V HN 0.782 nan 8.190 nan 0.000 0.480 79 E N 2.272 122.426 120.200 -0.078 0.000 2.281 79 E HA 0.597 4.947 4.350 -0.000 0.000 0.262 79 E C 0.972 177.565 176.600 -0.013 0.000 0.933 79 E CA -0.351 56.023 56.400 -0.043 0.000 0.809 79 E CB 1.880 31.559 29.700 -0.034 0.000 1.242 79 E HN 0.616 nan 8.360 nan 0.000 0.418 80 A N 1.377 124.190 122.820 -0.012 0.000 1.917 80 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 80 A C 1.601 179.201 177.584 0.027 0.000 1.182 80 A CA 2.011 54.045 52.037 -0.004 0.000 0.633 80 A CB -0.668 18.321 19.000 -0.019 0.000 0.819 80 A HN 0.629 nan 8.150 nan 0.000 0.448 81 E N 0.827 121.048 120.200 0.035 0.000 2.472 81 E HA -0.079 4.271 4.350 -0.000 0.000 0.200 81 E C 0.697 177.356 176.600 0.098 0.000 1.046 81 E CA 0.948 57.386 56.400 0.064 0.000 0.871 81 E CB -0.285 29.444 29.700 0.048 0.000 0.806 81 E HN 0.574 nan 8.360 nan 0.000 0.533 82 D N 0.534 120.998 120.400 0.105 0.000 2.363 82 D HA -0.053 4.587 4.640 -0.000 0.000 0.220 82 D C 0.381 176.876 176.300 0.325 0.000 0.994 82 D CA 0.297 54.401 54.000 0.172 0.000 0.890 82 D CB -0.185 40.718 40.800 0.172 0.000 0.906 82 D HN 0.187 nan 8.370 nan 0.000 0.530 83 V N -1.262 118.813 119.914 0.267 0.000 2.599 83 V HA 0.589 4.709 4.120 -0.000 0.000 0.300 83 V C 0.810 177.124 176.094 0.366 0.000 1.034 83 V CA 0.215 62.682 62.300 0.280 0.000 1.115 83 V CB 0.516 32.424 31.823 0.142 0.000 0.934 83 V HN 0.251 nan 8.190 nan 0.000 0.485 84 G N 2.850 111.834 108.800 0.307 0.000 2.352 84 G HA2 0.382 4.342 3.960 -0.000 0.000 0.283 84 G HA3 0.382 4.342 3.960 -0.000 0.000 0.283 84 G C -1.296 173.615 174.900 0.018 0.000 1.308 84 G CA -0.250 44.883 45.100 0.054 0.000 0.892 84 G HN 1.237 nan 8.290 nan 0.000 0.504 85 V N 0.426 120.185 119.914 -0.258 0.000 2.483 85 V HA 0.656 4.776 4.120 -0.000 0.000 0.295 85 V C -1.017 174.889 176.094 -0.312 0.000 1.035 85 V CA -0.604 61.570 62.300 -0.211 0.000 0.896 85 V CB 1.209 32.872 31.823 -0.265 0.000 0.986 85 V HN 0.589 nan 8.190 nan 0.000 0.447 86 Y N 3.595 123.881 120.300 -0.023 0.000 2.352 86 Y HA 0.685 5.235 4.550 0.000 0.000 0.339 86 Y C -0.550 175.379 175.900 0.048 0.000 0.992 86 Y CA -0.635 57.582 58.100 0.195 0.000 1.100 86 Y CB 1.597 40.237 38.460 0.300 0.000 1.192 86 Y HN 0.534 nan 8.280 nan 0.000 0.458 87 Y N 1.406 121.991 120.300 0.475 0.000 2.462 87 Y HA 0.555 5.105 4.550 -0.000 0.000 0.346 87 Y C -0.143 175.872 175.900 0.192 0.000 0.976 87 Y CA -1.469 56.816 58.100 0.308 0.000 1.044 87 Y CB 1.488 40.078 38.460 0.218 0.000 1.230 87 Y HN 0.720 nan 8.280 nan 0.000 0.455 88 c N 1.059 119.661 118.600 0.002 0.000 2.366 88 c HA 0.739 5.309 4.570 -0.000 0.000 0.345 88 c C -1.002 173.039 174.090 -0.082 0.000 1.209 88 c CA -0.799 55.185 56.329 -0.576 0.000 2.050 88 c CB 0.836 42.639 42.510 -1.178 0.000 2.359 88 c HN 0.916 nan 8.230 nan 0.000 0.527 89 W N 4.579 125.676 121.300 -0.338 0.000 3.097 89 W HA 0.552 5.211 4.660 -0.000 0.000 0.335 89 W C -1.446 174.935 176.519 -0.231 0.000 1.114 89 W CA -0.856 56.367 57.345 -0.202 0.000 1.231 89 W CB 1.644 31.028 29.460 -0.127 0.000 1.388 89 W HN 0.996 nan 8.180 nan 0.000 0.485 90 Q N 3.126 123.055 119.800 0.214 0.000 2.282 90 Q HA 0.728 5.068 4.340 -0.000 0.000 0.260 90 Q C 0.059 176.066 176.000 0.012 0.000 0.964 90 Q CA -0.350 55.494 55.803 0.069 0.000 0.880 90 Q CB 2.108 30.846 28.738 -0.000 0.000 1.286 90 Q HN 0.585 nan 8.270 nan 0.000 0.445 91 G N 1.209 109.913 108.800 -0.159 0.000 3.377 91 G HA2 0.064 4.024 3.960 -0.000 0.000 0.257 91 G HA3 0.064 4.024 3.960 -0.000 0.000 0.257 91 G C 0.430 175.089 174.900 -0.401 0.000 1.038 91 G CA 0.110 44.769 45.100 -0.735 0.000 0.809 91 G HN 0.650 nan 8.290 nan 0.000 0.526 92 T N 0.522 115.074 114.554 -0.003 0.000 2.812 92 T HA 0.052 4.401 4.350 -0.000 0.000 0.264 92 T C 0.713 175.398 174.700 -0.025 0.000 1.042 92 T CA 0.648 62.802 62.100 0.091 0.000 1.140 92 T CB -0.125 68.869 68.868 0.210 0.000 0.870 92 T HN 0.350 nan 8.240 nan 0.000 0.445 93 H N -1.018 118.106 119.070 0.089 0.000 2.533 93 H HA 0.346 4.902 4.556 -0.000 0.000 0.343 93 H C -1.285 174.179 175.328 0.228 0.000 1.160 93 H CA -0.917 55.221 56.048 0.150 0.000 1.218 93 H CB 1.379 31.207 29.762 0.110 0.000 1.566 93 H HN 0.118 nan 8.280 nan 0.000 0.522 94 F N 3.216 123.307 119.950 0.234 0.000 2.350 94 F HA 0.145 4.672 4.527 -0.000 0.000 0.365 94 F C -0.285 175.586 175.800 0.119 0.000 1.122 94 F CA -0.498 57.602 58.000 0.165 0.000 1.139 94 F CB 0.038 39.082 39.000 0.072 0.000 1.220 94 F HN 0.482 nan 8.300 nan 0.000 0.499 95 H N 2.597 121.421 119.070 -0.410 0.000 2.458 95 H HA 0.443 4.999 4.556 -0.000 0.000 0.330 95 H C 0.036 175.209 175.328 -0.259 0.000 1.111 95 H CA -0.893 55.052 56.048 -0.172 0.000 1.245 95 H CB 1.354 31.099 29.762 -0.029 0.000 1.456 95 H HN 0.575 nan 8.280 nan 0.000 0.488 96 T N 0.024 114.510 114.554 -0.114 0.000 2.930 96 T HA 0.788 5.138 4.350 -0.000 0.000 0.290 96 T C -0.097 174.417 174.700 -0.311 0.000 1.052 96 T CA -0.764 61.203 62.100 -0.222 0.000 1.017 96 T CB 1.431 70.224 68.868 -0.125 0.000 1.137 96 T HN 0.247 nan 8.240 nan 0.000 0.511 100 G N -0.927 107.953 108.800 0.134 0.000 2.559 100 G HA2 0.498 4.458 3.960 -0.000 0.000 0.216 100 G HA3 0.498 4.458 3.960 -0.000 0.000 0.216 100 G C 1.197 176.185 174.900 0.146 0.000 1.126 100 G CA 1.410 46.595 45.100 0.141 0.000 0.778 100 G HN 2.346 nan 8.290 nan 0.000 0.543 101 G N -2.103 106.734 108.800 0.063 0.000 2.712 101 G HA2 0.150 4.110 3.960 -0.000 0.000 0.686 101 G HA3 0.150 4.110 3.960 -0.000 0.000 0.686 101 G C -0.588 174.256 174.900 -0.093 0.000 1.181 101 G CA -0.351 44.570 45.100 -0.299 0.000 0.762 101 G HN 0.593 nan 8.290 nan 0.000 0.641 102 T N 2.206 116.731 114.554 -0.047 0.000 2.815 102 T HA 0.496 4.846 4.350 -0.000 0.000 0.289 102 T C 0.262 175.025 174.700 0.105 0.000 1.000 102 T CA -0.570 61.575 62.100 0.074 0.000 0.958 102 T CB 1.423 70.385 68.868 0.155 0.000 0.944 102 T HN 0.710 nan 8.240 nan 0.000 0.442 103 K N 4.569 125.016 120.400 0.078 0.000 2.276 103 K HA 0.437 4.757 4.320 -0.000 0.000 0.285 103 K C -0.710 175.985 176.600 0.159 0.000 1.062 103 K CA -0.578 55.773 56.287 0.107 0.000 0.918 103 K CB 0.627 33.166 32.500 0.065 0.000 1.055 103 K HN 0.526 nan 8.250 nan 0.000 0.477 104 L N 5.330 126.701 121.223 0.247 0.000 2.275 104 L HA 0.277 4.617 4.340 -0.000 0.000 0.288 104 L C 0.030 177.015 176.870 0.190 0.000 1.046 104 L CA 0.051 55.023 54.840 0.221 0.000 0.805 104 L CB 0.689 42.932 42.059 0.306 0.000 1.193 104 L HN 0.896 nan 8.230 nan 0.000 0.426 105 E N 4.843 125.133 120.200 0.150 0.000 2.580 105 E HA 0.895 5.245 4.350 -0.000 0.000 0.178 105 E C -1.324 175.356 176.600 0.135 0.000 0.738 105 E CA -0.965 55.532 56.400 0.161 0.000 0.967 105 E CB 1.496 31.318 29.700 0.203 0.000 1.942 105 E HN 0.573 nan 8.360 nan 0.000 0.376 109 A N 1.216 123.934 122.820 -0.169 0.000 2.388 109 A HA 0.284 4.604 4.320 -0.000 0.000 0.257 109 A C -0.556 177.081 177.584 0.089 0.000 1.095 109 A CA -0.222 51.809 52.037 -0.010 0.000 0.791 109 A CB 0.174 19.174 19.000 -0.000 0.000 1.029 109 A HN 0.508 nan 8.150 nan 0.000 0.489 110 D N 0.564 121.088 120.400 0.206 0.000 2.472 110 D HA 0.387 5.027 4.640 -0.000 0.000 0.237 110 D C 0.116 176.581 176.300 0.274 0.000 1.141 110 D CA 1.463 55.657 54.000 0.324 0.000 0.875 110 D CB 0.793 41.736 40.800 0.238 0.000 1.192 110 D HN 0.732 nan 8.370 nan 0.000 0.450 111 A N 0.926 123.967 122.820 0.367 0.000 2.408 111 A HA 0.643 4.963 4.320 -0.000 0.000 0.295 111 A C -0.386 177.370 177.584 0.288 0.000 1.040 111 A CA -0.684 51.515 52.037 0.270 0.000 0.707 111 A CB 1.441 20.578 19.000 0.228 0.000 1.235 111 A HN 0.552 nan 8.150 nan 0.000 0.418 112 A N 3.979 126.918 122.820 0.199 0.000 2.371 112 A HA 0.740 5.060 4.320 -0.000 0.000 0.257 112 A C -2.139 175.490 177.584 0.074 0.000 1.089 112 A CA -1.230 50.884 52.037 0.128 0.000 0.794 112 A CB -0.256 18.810 19.000 0.109 0.000 1.029 112 A HN 0.618 nan 8.150 nan 0.000 0.488 113 P HA 0.260 nan 4.420 nan 0.000 0.276 113 P C -0.614 176.704 177.300 0.031 0.000 1.244 113 P CA -0.030 63.092 63.100 0.037 0.000 0.801 113 P CB 0.816 32.390 31.700 -0.210 0.000 1.006 114 T N 1.031 115.629 114.554 0.073 0.000 2.772 114 T HA 0.309 4.659 4.350 -0.000 0.000 0.288 114 T C 0.033 174.761 174.700 0.046 0.000 0.994 114 T CA -0.415 61.714 62.100 0.049 0.000 0.951 114 T CB 0.612 69.518 68.868 0.063 0.000 0.933 114 T HN 0.080 nan 8.240 nan 0.000 0.447 115 V N 3.548 123.464 119.914 0.004 0.000 2.465 115 V HA 0.491 4.611 4.120 -0.000 0.000 0.279 115 V C 0.302 176.389 176.094 -0.013 0.000 1.045 115 V CA -0.440 61.851 62.300 -0.014 0.000 0.938 115 V CB 1.453 33.229 31.823 -0.078 0.000 0.986 115 V HN 0.929 nan 8.190 nan 0.000 0.467 116 S N 4.781 120.489 115.700 0.014 0.000 2.513 116 S HA 0.745 5.215 4.470 -0.000 0.000 0.299 116 S C -0.634 173.839 174.600 -0.213 0.000 1.087 116 S CA -0.438 57.712 58.200 -0.083 0.000 1.012 116 S CB 1.843 65.120 63.200 0.128 0.000 1.044 116 S HN 0.656 nan 8.310 nan 0.000 0.485 117 I N 2.351 122.640 120.570 -0.468 0.000 2.647 117 I HA 0.608 4.778 4.170 -0.000 0.000 0.295 117 I C -1.994 173.685 176.117 -0.731 0.000 1.078 117 I CA -1.032 60.046 61.300 -0.369 0.000 1.048 117 I CB 1.266 39.182 38.000 -0.139 0.000 1.239 117 I HN 0.587 nan 8.210 nan 0.000 0.421 118 F N 7.748 127.583 119.950 -0.191 0.000 2.577 118 F HA 0.461 4.988 4.527 -0.000 0.000 0.344 118 F C -2.147 173.459 175.800 -0.324 0.000 1.145 118 F CA -1.985 55.864 58.000 -0.251 0.000 0.996 118 F CB 1.206 40.077 39.000 -0.215 0.000 1.248 118 F HN 0.215 nan 8.300 nan 0.000 0.447 119 P HA 0.056 nan 4.420 nan 0.000 0.269 119 P C -2.490 174.635 177.300 -0.292 0.000 1.217 119 P CA -0.953 61.889 63.100 -0.429 0.000 0.783 119 P CB -0.057 31.236 31.700 -0.678 0.000 0.898 120 P HA -0.032 nan 4.420 nan 0.000 0.266 120 P C 0.196 177.370 177.300 -0.209 0.000 1.195 120 P CA 0.334 63.222 63.100 -0.354 0.000 0.768 120 P CB 0.143 31.505 31.700 -0.564 0.000 0.838 121 S N 1.059 116.668 115.700 -0.151 0.000 2.593 121 S HA 0.064 4.533 4.470 -0.000 0.000 0.269 121 S C 1.554 176.109 174.600 -0.076 0.000 1.334 121 S CA -0.051 58.094 58.200 -0.090 0.000 1.015 121 S CB 0.070 63.225 63.200 -0.075 0.000 0.912 121 S HN 0.539 nan 8.310 nan 0.000 0.541 122 S N 0.929 116.605 115.700 -0.039 0.000 2.419 122 S HA -0.173 4.297 4.470 -0.000 0.000 0.233 122 S C 1.352 175.935 174.600 -0.028 0.000 1.016 122 S CA 1.018 59.205 58.200 -0.021 0.000 0.974 122 S CB -0.746 62.454 63.200 0.000 0.000 0.786 122 S HN 0.848 nan 8.310 nan 0.000 0.492 123 E N 1.607 121.786 120.200 -0.035 0.000 2.047 123 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 123 E C 2.314 178.887 176.600 -0.045 0.000 0.987 123 E CA 1.250 57.630 56.400 -0.034 0.000 0.799 123 E CB -0.323 29.356 29.700 -0.034 0.000 0.752 123 E HN 0.711 nan 8.360 nan 0.000 0.449 124 Q N 1.098 120.859 119.800 -0.066 0.000 2.084 124 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 124 Q C 2.337 178.294 176.000 -0.072 0.000 0.978 124 Q CA 0.913 56.670 55.803 -0.077 0.000 0.844 124 Q CB -0.031 28.640 28.738 -0.111 0.000 0.898 124 Q HN 0.277 nan 8.270 nan 0.000 0.426 125 L N 0.495 121.672 121.223 -0.076 0.000 2.042 125 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 125 L C 2.752 179.609 176.870 -0.021 0.000 1.076 125 L CA 1.849 56.658 54.840 -0.052 0.000 0.749 125 L CB -0.822 41.217 42.059 -0.034 0.000 0.893 125 L HN 0.480 nan 8.230 nan 0.000 0.432 126 T N -5.088 109.455 114.554 -0.018 0.000 2.962 126 T HA -0.154 4.196 4.350 -0.000 0.000 0.270 126 T C 1.790 176.483 174.700 -0.012 0.000 1.088 126 T CA 1.207 63.302 62.100 -0.008 0.000 1.127 126 T CB -0.197 68.668 68.868 -0.007 0.000 0.883 126 T HN 0.172 nan 8.240 nan 0.000 0.493 127 S N -0.114 115.573 115.700 -0.021 0.000 2.671 127 S HA 0.417 4.887 4.470 -0.000 0.000 0.220 127 S C 1.758 176.346 174.600 -0.021 0.000 0.951 127 S CA 0.528 58.716 58.200 -0.021 0.000 0.932 127 S CB -1.137 62.046 63.200 -0.028 0.000 0.777 127 S HN 1.050 nan 8.310 nan 0.000 0.508 128 G N -0.079 108.710 108.800 -0.017 0.000 2.234 128 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.260 128 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.260 128 G C 0.404 175.291 174.900 -0.022 0.000 0.987 128 G CA 0.034 45.126 45.100 -0.012 0.000 0.625 128 G HN 0.964 nan 8.290 nan 0.000 0.532 129 G N -0.747 108.026 108.800 -0.045 0.000 2.491 129 G HA2 0.820 4.780 3.960 -0.000 0.000 0.327 129 G HA3 0.820 4.780 3.960 -0.000 0.000 0.327 129 G C -0.303 174.526 174.900 -0.119 0.000 1.189 129 G CA 0.014 45.074 45.100 -0.067 0.000 0.956 129 G HN 1.660 nan 8.290 nan 0.000 0.491 130 A N 0.388 123.112 122.820 -0.159 0.000 2.599 130 A HA 0.659 4.978 4.320 -0.000 0.000 0.281 130 A C -0.345 177.046 177.584 -0.322 0.000 1.137 130 A CA -0.430 51.424 52.037 -0.304 0.000 0.767 130 A CB 1.019 19.801 19.000 -0.364 0.000 1.266 130 A HN 0.654 nan 8.150 nan 0.000 0.420 131 S N 1.048 116.557 115.700 -0.317 0.000 2.437 131 S HA 0.557 5.027 4.470 -0.000 0.000 0.305 131 S C -0.113 174.282 174.600 -0.342 0.000 1.109 131 S CA -0.471 57.552 58.200 -0.295 0.000 1.099 131 S CB 1.408 64.482 63.200 -0.210 0.000 1.004 131 S HN 0.610 nan 8.310 nan 0.000 0.475 132 V N 4.315 123.996 119.914 -0.388 0.000 2.370 132 V HA 0.425 4.545 4.120 -0.000 0.000 0.279 132 V C -0.123 175.864 176.094 -0.177 0.000 1.029 132 V CA -0.634 61.476 62.300 -0.317 0.000 0.870 132 V CB 1.340 32.936 31.823 -0.378 0.000 0.984 132 V HN 0.656 nan 8.190 nan 0.000 0.451 133 V N 3.973 123.867 119.914 -0.034 0.000 2.483 133 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 133 V C -0.110 176.025 176.094 0.067 0.000 1.035 133 V CA -0.490 61.789 62.300 -0.034 0.000 0.896 133 V CB 1.761 33.410 31.823 -0.289 0.000 0.986 133 V HN 1.003 nan 8.190 nan 0.000 0.447 134 c N 6.390 125.031 118.600 0.068 0.000 2.364 134 c HA 0.739 5.309 4.570 -0.000 0.000 0.324 134 c C -0.890 173.167 174.090 -0.056 0.000 1.234 134 c CA -0.621 55.694 56.329 -0.024 0.000 1.417 134 c CB -0.330 42.108 42.510 -0.120 0.000 2.101 134 c HN 0.660 nan 8.230 nan 0.000 0.466 135 F N 5.773 125.802 119.950 0.132 0.000 2.436 135 F HA 0.664 5.191 4.527 -0.000 0.000 0.340 135 F C -0.035 175.789 175.800 0.041 0.000 1.113 135 F CA -1.072 56.989 58.000 0.100 0.000 1.022 135 F CB 1.453 40.558 39.000 0.174 0.000 1.128 135 F HN 0.315 nan 8.300 nan 0.000 0.466 136 L N 4.111 125.480 121.223 0.243 0.000 2.337 136 L HA 0.376 4.716 4.340 -0.000 0.000 0.269 136 L C -0.495 176.569 176.870 0.324 0.000 1.018 136 L CA -0.120 54.808 54.840 0.146 0.000 0.876 136 L CB 0.558 42.576 42.059 -0.068 0.000 1.236 136 L HN 0.506 nan 8.230 nan 0.000 0.436 137 N N 1.764 120.613 118.700 0.247 0.000 2.487 137 N HA 0.354 5.094 4.740 -0.000 0.000 0.292 137 N C -0.350 175.284 175.510 0.206 0.000 1.108 137 N CA -0.842 52.326 53.050 0.197 0.000 0.956 137 N CB 0.573 39.117 38.487 0.096 0.000 1.176 137 N HN 0.438 nan 8.380 nan 0.000 0.484 138 N N 0.399 119.143 118.700 0.073 0.000 2.686 138 N HA -0.211 4.529 4.740 -0.000 0.000 0.261 138 N C -1.484 174.088 175.510 0.104 0.000 1.001 138 N CA 0.755 53.817 53.050 0.020 0.000 0.764 138 N CB -1.298 37.209 38.487 0.033 0.000 0.898 138 N HN 0.411 nan 8.380 nan 0.000 0.544 139 F N -1.982 118.027 119.950 0.098 0.000 2.572 139 F HA 0.860 5.386 4.527 -0.000 0.000 0.342 139 F C -0.228 175.750 175.800 0.297 0.000 1.064 139 F CA -1.468 56.575 58.000 0.072 0.000 1.008 139 F CB 1.320 40.195 39.000 -0.208 0.000 1.303 139 F HN 0.026 nan 8.300 nan 0.000 0.492 140 Y N 1.287 121.856 120.300 0.447 0.000 2.409 140 Y HA 0.394 4.944 4.550 -0.000 0.000 0.321 140 Y C -2.982 173.242 175.900 0.539 0.000 1.209 140 Y CA -1.947 56.423 58.100 0.451 0.000 1.086 140 Y CB 2.117 40.746 38.460 0.280 0.000 1.320 140 Y HN 0.534 nan 8.280 nan 0.000 0.440 141 P HA 0.109 nan 4.420 nan 0.000 0.277 141 P C -0.083 177.143 177.300 -0.122 0.000 1.276 141 P CA -0.120 62.517 63.100 -0.770 0.000 0.788 141 P CB 1.338 32.703 31.700 -0.558 0.000 1.114 142 K N -0.179 119.918 120.400 -0.506 0.000 2.097 142 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 142 K C 0.430 177.123 176.600 0.155 0.000 1.049 142 K CA 1.022 57.066 56.287 -0.405 0.000 0.933 142 K CB -0.629 31.189 32.500 -1.136 0.000 0.717 142 K HN 0.414 nan 8.250 nan 0.000 0.442 143 D N 0.935 121.340 120.400 0.008 0.000 2.412 143 D HA 0.077 4.717 4.640 -0.000 0.000 0.257 143 D C -0.746 175.685 176.300 0.219 0.000 1.217 143 D CA 0.431 54.471 54.000 0.067 0.000 0.897 143 D CB 0.261 41.033 40.800 -0.046 0.000 1.132 143 D HN 0.243 nan 8.370 nan 0.000 0.493 144 I N 3.111 123.842 120.570 0.267 0.000 2.918 144 I HA 0.355 4.525 4.170 -0.000 0.000 0.301 144 I C -1.760 174.449 176.117 0.153 0.000 1.312 144 I CA -0.854 60.541 61.300 0.160 0.000 1.007 144 I CB 1.913 39.836 38.000 -0.129 0.000 1.281 144 I HN 0.278 nan 8.210 nan 0.000 0.440 145 N N 4.557 123.286 118.700 0.048 0.000 2.314 145 N HA 0.581 5.321 4.740 -0.000 0.000 0.294 145 N C -1.655 173.837 175.510 -0.031 0.000 1.029 145 N CA -0.264 52.813 53.050 0.047 0.000 0.845 145 N CB 2.730 41.238 38.487 0.036 0.000 1.321 145 N HN 0.283 nan 8.380 nan 0.000 0.481 146 V N 2.752 122.647 119.914 -0.031 0.000 2.555 146 V HA 0.476 4.596 4.120 -0.000 0.000 0.302 146 V C -0.148 175.909 176.094 -0.062 0.000 1.038 146 V CA -0.657 61.577 62.300 -0.111 0.000 0.887 146 V CB 2.019 33.738 31.823 -0.173 0.000 0.991 146 V HN 0.446 nan 8.190 nan 0.000 0.434 147 K N 3.140 123.470 120.400 -0.116 0.000 2.397 147 K HA 0.452 4.772 4.320 -0.000 0.000 0.253 147 K C -1.679 174.869 176.600 -0.087 0.000 0.932 147 K CA -0.520 55.749 56.287 -0.029 0.000 0.795 147 K CB 2.452 34.945 32.500 -0.012 0.000 1.159 147 K HN 0.591 nan 8.250 nan 0.000 0.424 148 W N 2.293 123.596 121.300 0.006 0.000 2.496 148 W HA 0.371 5.031 4.660 -0.000 0.000 0.327 148 W C 0.036 176.557 176.519 0.004 0.000 1.086 148 W CA -0.391 56.965 57.345 0.018 0.000 1.222 148 W CB 1.326 30.806 29.460 0.033 0.000 1.304 148 W HN 0.170 nan 8.180 nan 0.000 0.547 149 K N 3.828 124.383 120.400 0.259 0.000 2.427 149 K HA 0.579 4.898 4.320 -0.000 0.000 0.252 149 K C -1.161 175.482 176.600 0.072 0.000 0.931 149 K CA -0.873 55.482 56.287 0.114 0.000 0.793 149 K CB 2.261 34.784 32.500 0.039 0.000 1.211 149 K HN 0.343 nan 8.250 nan 0.000 0.426 150 I N 2.836 123.370 120.570 -0.059 0.000 2.420 150 I HA 0.118 4.288 4.170 -0.000 0.000 0.282 150 I C -0.693 175.289 176.117 -0.225 0.000 1.019 150 I CA -0.445 60.691 61.300 -0.274 0.000 1.130 150 I CB 1.488 39.253 38.000 -0.391 0.000 1.262 150 I HN 0.666 nan 8.210 nan 0.000 0.454 151 D N 5.478 125.753 120.400 -0.208 0.000 2.723 151 D HA -0.193 4.447 4.640 -0.000 0.000 0.236 151 D C 1.124 177.388 176.300 -0.060 0.000 1.138 151 D CA 1.677 55.615 54.000 -0.104 0.000 0.676 151 D CB -0.818 39.966 40.800 -0.026 0.000 1.069 151 D HN 1.126 nan 8.370 nan 0.000 0.430 152 G N -1.338 107.429 108.800 -0.056 0.000 2.383 152 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.229 152 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.229 152 G C 0.373 175.261 174.900 -0.021 0.000 1.089 152 G CA 0.507 45.588 45.100 -0.031 0.000 0.640 152 G HN 1.064 nan 8.290 nan 0.000 0.510 153 S N 1.125 116.809 115.700 -0.027 0.000 2.523 153 S HA 0.550 5.020 4.470 -0.000 0.000 0.275 153 S C 0.060 174.659 174.600 -0.002 0.000 1.281 153 S CA 0.125 58.316 58.200 -0.015 0.000 1.050 153 S CB 2.323 65.513 63.200 -0.017 0.000 0.937 153 S HN 0.743 nan 8.310 nan 0.000 0.492 154 E N 1.207 121.418 120.200 0.017 0.000 2.415 154 E HA 0.172 4.522 4.350 -0.000 0.000 0.262 154 E C -0.171 176.457 176.600 0.046 0.000 1.038 154 E CA -0.425 56.001 56.400 0.044 0.000 0.921 154 E CB 0.500 30.225 29.700 0.041 0.000 0.950 154 E HN 0.568 nan 8.360 nan 0.000 0.438 155 R N 2.355 122.905 120.500 0.083 0.000 2.483 155 R HA 0.155 4.495 4.340 -0.000 0.000 0.303 155 R C -0.736 175.616 176.300 0.087 0.000 0.987 155 R CA -0.209 55.928 56.100 0.061 0.000 0.881 155 R CB 1.075 31.400 30.300 0.042 0.000 1.177 155 R HN 0.573 nan 8.270 nan 0.000 0.451 156 Q N 1.330 121.165 119.800 0.060 0.000 2.392 156 Q HA 0.337 4.676 4.340 -0.000 0.000 0.219 156 Q C -0.236 175.790 176.000 0.044 0.000 0.895 156 Q CA 0.149 55.993 55.803 0.068 0.000 0.929 156 Q CB 0.429 29.203 28.738 0.060 0.000 1.077 156 Q HN 0.469 nan 8.270 nan 0.000 0.532 157 N N 0.750 119.462 118.700 0.020 0.000 2.514 157 N HA 0.342 5.082 4.740 -0.000 0.000 0.277 157 N C 0.525 176.020 175.510 -0.025 0.000 1.126 157 N CA 0.933 53.986 53.050 0.004 0.000 0.978 157 N CB 1.379 39.868 38.487 0.003 0.000 1.106 157 N HN 0.388 nan 8.380 nan 0.000 0.461 158 G N 0.321 109.105 108.800 -0.027 0.000 2.131 158 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.223 158 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.223 158 G C -0.326 174.520 174.900 -0.091 0.000 0.990 158 G CA -0.230 44.834 45.100 -0.060 0.000 0.671 158 G HN 0.449 nan 8.290 nan 0.000 0.521 159 V N 1.865 121.751 119.914 -0.046 0.000 2.370 159 V HA 0.579 4.699 4.120 -0.000 0.000 0.279 159 V C 0.607 176.722 176.094 0.034 0.000 1.029 159 V CA -0.571 61.714 62.300 -0.024 0.000 0.870 159 V CB 1.650 33.516 31.823 0.072 0.000 0.984 159 V HN 0.283 nan 8.190 nan 0.000 0.451 160 L N 5.600 126.842 121.223 0.031 0.000 2.305 160 L HA 0.577 4.917 4.340 -0.000 0.000 0.284 160 L C -0.490 176.432 176.870 0.086 0.000 1.013 160 L CA -0.399 54.477 54.840 0.060 0.000 0.819 160 L CB 1.734 43.814 42.059 0.036 0.000 1.227 160 L HN 0.622 nan 8.230 nan 0.000 0.417 161 N N 1.765 120.534 118.700 0.115 0.000 2.370 161 N HA 0.507 5.247 4.740 -0.000 0.000 0.303 161 N C -0.946 174.655 175.510 0.151 0.000 1.103 161 N CA -0.347 52.747 53.050 0.074 0.000 0.848 161 N CB 2.372 40.888 38.487 0.048 0.000 1.235 161 N HN 0.402 nan 8.380 nan 0.000 0.496 162 S N 0.744 116.483 115.700 0.065 0.000 2.566 162 S HA 0.498 4.968 4.470 -0.000 0.000 0.273 162 S C -1.775 172.942 174.600 0.196 0.000 1.157 162 S CA -0.756 57.585 58.200 0.236 0.000 0.938 162 S CB 0.661 63.963 63.200 0.171 0.000 1.087 162 S HN 0.432 nan 8.310 nan 0.000 0.474 163 W N 3.073 124.455 121.300 0.137 0.000 2.639 163 W HA 0.402 5.062 4.660 -0.000 0.000 0.347 163 W C 0.678 177.274 176.519 0.127 0.000 1.067 163 W CA -0.793 56.648 57.345 0.161 0.000 1.218 163 W CB 1.998 31.559 29.460 0.169 0.000 1.393 163 W HN 0.794 nan 8.180 nan 0.000 0.557 164 T N -1.410 113.352 114.554 0.346 0.000 2.824 164 T HA 0.235 4.585 4.350 -0.000 0.000 0.277 164 T C 0.018 174.865 174.700 0.246 0.000 0.975 164 T CA -0.688 61.532 62.100 0.199 0.000 0.966 164 T CB 1.484 70.397 68.868 0.076 0.000 1.054 164 T HN 0.216 nan 8.240 nan 0.000 0.533 165 D N 0.168 120.643 120.400 0.124 0.000 2.423 165 D HA 0.142 4.782 4.640 -0.000 0.000 0.255 165 D C 0.180 176.417 176.300 -0.106 0.000 1.174 165 D CA -0.394 53.665 54.000 0.098 0.000 1.008 165 D CB 0.694 41.523 40.800 0.049 0.000 1.101 165 D HN 0.673 nan 8.370 nan 0.000 0.516 166 Q N 0.866 120.504 119.800 -0.270 0.000 2.300 166 Q HA -0.023 4.317 4.340 -0.000 0.000 0.280 166 Q C -0.724 175.106 176.000 -0.282 0.000 1.033 166 Q CA -0.012 55.427 55.803 -0.606 0.000 0.903 166 Q CB 0.492 28.971 28.738 -0.432 0.000 1.195 166 Q HN 0.258 nan 8.270 nan 0.000 0.386 167 D N 1.339 121.566 120.400 -0.288 0.000 2.458 167 D HA -0.049 4.591 4.640 -0.000 0.000 0.243 167 D C 0.660 176.904 176.300 -0.093 0.000 1.146 167 D CA 0.523 54.433 54.000 -0.150 0.000 0.877 167 D CB 0.816 41.531 40.800 -0.141 0.000 1.176 167 D HN 0.616 nan 8.370 nan 0.000 0.461 168 S N 2.633 118.309 115.700 -0.041 0.000 2.607 168 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 168 S C 1.145 175.740 174.600 -0.009 0.000 0.969 168 S CA 0.397 58.596 58.200 -0.002 0.000 0.927 168 S CB 0.125 63.347 63.200 0.037 0.000 0.772 168 S HN 0.461 nan 8.310 nan 0.000 0.533 169 K N 1.205 121.589 120.400 -0.028 0.000 2.225 169 K HA 0.090 4.410 4.320 -0.000 0.000 0.204 169 K C 1.104 177.681 176.600 -0.038 0.000 1.047 169 K CA 1.017 57.289 56.287 -0.025 0.000 0.970 169 K CB -0.022 32.465 32.500 -0.022 0.000 0.939 169 K HN 0.464 nan 8.250 nan 0.000 0.472 170 D N -0.691 119.678 120.400 -0.051 0.000 2.398 170 D HA 0.064 4.704 4.640 -0.000 0.000 0.210 170 D C -0.147 176.103 176.300 -0.084 0.000 1.094 170 D CA 0.043 54.009 54.000 -0.057 0.000 0.839 170 D CB 0.580 41.355 40.800 -0.042 0.000 0.963 170 D HN -0.056 nan 8.370 nan 0.000 0.506 171 S N -1.035 114.603 115.700 -0.103 0.000 3.490 171 S HA -0.185 4.285 4.470 -0.000 0.000 0.301 171 S C 0.610 175.123 174.600 -0.146 0.000 1.233 171 S CA 1.067 59.185 58.200 -0.137 0.000 0.914 171 S CB -2.728 60.389 63.200 -0.138 0.000 1.047 171 S HN 0.848 nan 8.310 nan 0.000 0.602 172 T N -1.484 112.984 114.554 -0.143 0.000 2.910 172 T HA 0.775 5.125 4.350 -0.000 0.000 0.279 172 T C -0.256 174.226 174.700 -0.363 0.000 0.989 172 T CA -0.631 61.425 62.100 -0.074 0.000 0.968 172 T CB 0.975 69.824 68.868 -0.031 0.000 1.135 172 T HN 0.160 nan 8.240 nan 0.000 0.562 173 Y N -0.982 119.139 120.300 -0.299 0.000 2.598 173 Y HA 0.708 5.258 4.550 -0.000 0.000 0.340 173 Y C 0.472 175.934 175.900 -0.730 0.000 1.038 173 Y CA -0.889 56.959 58.100 -0.421 0.000 1.100 173 Y CB 2.542 40.756 38.460 -0.410 0.000 1.281 173 Y HN 0.786 nan 8.280 nan 0.000 0.488 174 S N 1.683 117.259 115.700 -0.207 0.000 2.588 174 S HA 0.710 5.180 4.470 -0.000 0.000 0.275 174 S C -1.442 173.231 174.600 0.122 0.000 1.130 174 S CA -0.889 57.285 58.200 -0.044 0.000 0.855 174 S CB 2.041 65.222 63.200 -0.031 0.000 1.116 174 S HN 0.635 nan 8.310 nan 0.000 0.472 175 M N 1.776 121.484 119.600 0.181 0.000 2.484 175 M HA 0.647 5.127 4.480 -0.000 0.000 0.289 175 M C -1.627 174.698 176.300 0.042 0.000 1.206 175 M CA -0.341 54.895 55.300 -0.106 0.000 0.892 175 M CB 2.132 34.448 32.600 -0.473 0.000 1.712 175 M HN 0.610 nan 8.290 nan 0.000 0.462 176 S N 1.816 117.532 115.700 0.026 0.000 2.532 176 S HA 0.667 5.137 4.470 -0.000 0.000 0.299 176 S C -1.509 173.134 174.600 0.071 0.000 1.105 176 S CA -0.441 57.898 58.200 0.232 0.000 1.018 176 S CB 1.661 65.080 63.200 0.365 0.000 1.021 176 S HN 0.711 nan 8.310 nan 0.000 0.483 177 S N 3.450 119.210 115.700 0.100 0.000 2.659 177 S HA 0.649 5.119 4.470 -0.000 0.000 0.312 177 S C -0.965 173.788 174.600 0.256 0.000 1.114 177 S CA -0.403 57.901 58.200 0.174 0.000 1.063 177 S CB 1.017 64.348 63.200 0.219 0.000 0.996 177 S HN 0.731 nan 8.310 nan 0.000 0.478 178 T N 5.229 119.854 114.554 0.118 0.000 2.779 178 T HA 0.486 4.836 4.350 -0.000 0.000 0.280 178 T C -0.825 173.744 174.700 -0.219 0.000 0.987 178 T CA -0.450 61.626 62.100 -0.040 0.000 0.966 178 T CB 1.101 69.931 68.868 -0.064 0.000 0.933 178 T HN 0.557 nan 8.240 nan 0.000 0.442 179 L N 3.751 124.645 121.223 -0.549 0.000 2.280 179 L HA 0.606 4.946 4.340 -0.000 0.000 0.287 179 L C -0.338 176.271 176.870 -0.435 0.000 1.023 179 L CA 0.125 54.537 54.840 -0.713 0.000 0.819 179 L CB 1.116 42.297 42.059 -1.465 0.000 1.212 179 L HN 0.562 nan 8.230 nan 0.000 0.420 180 T N 6.574 120.965 114.554 -0.272 0.000 2.794 180 T HA 0.716 5.066 4.350 -0.000 0.000 0.280 180 T C -0.252 174.365 174.700 -0.138 0.000 0.987 180 T CA -0.277 61.708 62.100 -0.191 0.000 0.993 180 T CB 0.901 69.690 68.868 -0.132 0.000 0.939 180 T HN 0.511 nan 8.240 nan 0.000 0.449 181 L N 1.592 122.747 121.223 -0.113 0.000 2.277 181 L HA 0.694 5.034 4.340 -0.000 0.000 0.254 181 L C 0.678 177.535 176.870 -0.021 0.000 1.044 181 L CA -1.383 53.435 54.840 -0.037 0.000 0.842 181 L CB 1.965 44.043 42.059 0.032 0.000 1.422 181 L HN 0.627 nan 8.230 nan 0.000 0.422 182 T N -3.394 111.176 114.554 0.025 0.000 2.899 182 T HA 0.212 4.562 4.350 -0.000 0.000 0.284 182 T C 0.734 175.474 174.700 0.066 0.000 1.004 182 T CA -0.589 61.528 62.100 0.027 0.000 1.043 182 T CB 1.644 70.533 68.868 0.035 0.000 1.013 182 T HN 0.719 nan 8.240 nan 0.000 0.518 183 K N 0.921 121.351 120.400 0.051 0.000 2.063 183 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 183 K C 1.368 178.059 176.600 0.151 0.000 1.048 183 K CA 2.280 58.625 56.287 0.097 0.000 0.928 183 K CB -0.512 32.023 32.500 0.058 0.000 0.713 183 K HN 0.751 nan 8.250 nan 0.000 0.442 184 D N 0.444 120.905 120.400 0.102 0.000 2.104 184 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 184 D C 1.691 178.064 176.300 0.123 0.000 0.994 184 D CA 1.772 55.826 54.000 0.091 0.000 0.830 184 D CB -0.005 40.830 40.800 0.059 0.000 0.959 184 D HN 0.405 nan 8.370 nan 0.000 0.452 185 E N -0.534 119.760 120.200 0.157 0.000 2.077 185 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 185 E C 1.828 178.651 176.600 0.371 0.000 0.989 185 E CA 0.646 57.188 56.400 0.237 0.000 0.800 185 E CB -0.191 29.631 29.700 0.204 0.000 0.746 185 E HN 0.389 nan 8.360 nan 0.000 0.452 186 Y N 2.251 122.668 120.300 0.195 0.000 2.097 186 Y HA -0.211 4.339 4.550 -0.000 0.000 0.282 186 Y C 1.772 177.833 175.900 0.268 0.000 1.152 186 Y CA 1.744 59.983 58.100 0.231 0.000 1.136 186 Y CB 0.007 38.495 38.460 0.046 0.000 0.975 186 Y HN -0.036 nan 8.280 nan 0.000 0.498 187 E N -0.284 119.962 120.200 0.075 0.000 2.478 187 E HA -0.120 4.229 4.350 -0.000 0.000 0.198 187 E C 1.911 178.465 176.600 -0.076 0.000 1.046 187 E CA 0.366 56.742 56.400 -0.040 0.000 0.870 187 E CB -0.090 29.644 29.700 0.057 0.000 0.818 187 E HN 0.520 nan 8.360 nan 0.000 0.527 188 R N -0.071 120.375 120.500 -0.090 0.000 2.297 188 R HA 0.081 4.421 4.340 -0.000 0.000 0.197 188 R C 0.129 176.092 176.300 -0.561 0.000 0.943 188 R CA 0.302 56.227 56.100 -0.292 0.000 1.038 188 R CB 0.258 30.345 30.300 -0.355 0.000 0.957 188 R HN 0.194 nan 8.270 nan 0.000 0.484 189 H N -1.862 117.170 119.070 -0.063 0.000 2.812 189 H HA 0.361 4.917 4.556 -0.000 0.000 0.355 189 H C 0.405 175.648 175.328 -0.142 0.000 1.207 189 H CA -0.849 55.126 56.048 -0.122 0.000 1.217 189 H CB 1.239 30.889 29.762 -0.188 0.000 1.874 189 H HN -0.172 nan 8.280 nan 0.000 0.581 190 N N -0.602 118.055 118.700 -0.072 0.000 2.529 190 N HA 0.079 4.819 4.740 -0.000 0.000 0.231 190 N C -0.500 174.934 175.510 -0.127 0.000 1.072 190 N CA 0.259 53.255 53.050 -0.090 0.000 0.854 190 N CB 0.794 39.223 38.487 -0.096 0.000 1.465 190 N HN 0.263 nan 8.380 nan 0.000 0.452 191 S N 0.632 116.189 115.700 -0.238 0.000 2.454 191 S HA 0.525 4.994 4.470 -0.000 0.000 0.306 191 S C -1.213 173.167 174.600 -0.367 0.000 1.100 191 S CA -0.434 57.657 58.200 -0.182 0.000 1.087 191 S CB 1.086 64.215 63.200 -0.118 0.000 1.019 191 S HN 0.131 nan 8.310 nan 0.000 0.480 192 Y N 0.964 121.371 120.300 0.179 0.000 2.338 192 Y HA 0.440 4.990 4.550 0.000 0.000 0.333 192 Y C 0.359 176.420 175.900 0.268 0.000 0.968 192 Y CA -0.630 57.655 58.100 0.308 0.000 1.123 192 Y CB 1.906 40.649 38.460 0.471 0.000 1.165 192 Y HN 0.466 nan 8.280 nan 0.000 0.452 193 T N 2.657 117.383 114.554 0.286 0.000 2.812 193 T HA 0.292 4.642 4.350 -0.000 0.000 0.282 193 T C -1.185 173.423 174.700 -0.153 0.000 0.990 193 T CA -0.523 61.622 62.100 0.074 0.000 0.960 193 T CB 0.989 69.866 68.868 0.015 0.000 0.948 193 T HN 0.721 nan 8.240 nan 0.000 0.438 194 c N 4.854 123.216 118.600 -0.396 0.000 2.271 194 c HA 0.526 5.096 4.570 -0.000 0.000 0.323 194 c C -0.117 173.732 174.090 -0.403 0.000 1.245 194 c CA -0.488 55.384 56.329 -0.762 0.000 1.548 194 c CB -1.087 40.877 42.510 -0.909 0.000 2.214 194 c HN 0.898 nan 8.230 nan 0.000 0.477 195 E N 3.634 123.632 120.200 -0.338 0.000 2.195 195 E HA 0.671 5.021 4.350 -0.000 0.000 0.271 195 E C -0.652 175.828 176.600 -0.200 0.000 0.923 195 E CA -0.401 55.877 56.400 -0.204 0.000 0.790 195 E CB 2.004 31.626 29.700 -0.130 0.000 1.155 195 E HN 0.797 nan 8.360 nan 0.000 0.402 196 A N 2.187 124.911 122.820 -0.160 0.000 2.356 196 A HA 0.521 4.841 4.320 -0.000 0.000 0.310 196 A C -0.561 176.971 177.584 -0.087 0.000 1.075 196 A CA -0.645 51.301 52.037 -0.153 0.000 0.746 196 A CB 1.522 20.396 19.000 -0.210 0.000 1.221 196 A HN 0.469 nan 8.150 nan 0.000 0.443 197 T N 3.058 117.578 114.554 -0.056 0.000 2.758 197 T HA 0.514 4.863 4.350 -0.000 0.000 0.285 197 T C -0.632 174.089 174.700 0.034 0.000 0.981 197 T CA 0.055 62.146 62.100 -0.014 0.000 0.965 197 T CB 0.042 68.902 68.868 -0.014 0.000 0.927 197 T HN 0.673 nan 8.240 nan 0.000 0.448 198 H N 2.105 121.129 119.070 -0.077 0.000 2.961 198 H HA 0.254 4.810 4.556 -0.000 0.000 0.371 198 H C 0.789 176.101 175.328 -0.027 0.000 1.190 198 H CA -0.763 55.243 56.048 -0.070 0.000 1.138 198 H CB 1.832 31.531 29.762 -0.106 0.000 1.816 198 H HN 0.634 nan 8.280 nan 0.000 0.551 199 K N 0.640 120.730 120.400 -0.518 0.000 2.360 199 K HA -0.093 4.227 4.320 -0.000 0.000 0.201 199 K C 1.024 177.542 176.600 -0.136 0.000 1.046 199 K CA 1.934 58.051 56.287 -0.284 0.000 0.945 199 K CB -0.119 32.205 32.500 -0.292 0.000 0.750 199 K HN 0.481 nan 8.250 nan 0.000 0.464 200 T N -2.050 112.474 114.554 -0.050 0.000 3.113 200 T HA -0.015 4.335 4.350 -0.000 0.000 0.263 200 T C 0.753 175.502 174.700 0.081 0.000 1.143 200 T CA 0.257 62.423 62.100 0.110 0.000 1.090 200 T CB 0.070 69.111 68.868 0.287 0.000 0.922 200 T HN 0.193 nan 8.240 nan 0.000 0.521 201 S N -0.662 115.071 115.700 0.054 0.000 2.540 201 S HA 0.433 4.903 4.470 -0.000 0.000 0.275 201 S C 0.912 175.520 174.600 0.012 0.000 1.123 201 S CA -0.521 57.700 58.200 0.036 0.000 0.907 201 S CB 1.708 64.933 63.200 0.042 0.000 1.081 201 S HN 0.159 nan 8.310 nan 0.000 0.476 202 T N 2.511 117.070 114.554 0.008 0.000 2.746 202 T HA 0.015 4.365 4.350 -0.000 0.000 0.267 202 T C 1.028 175.727 174.700 -0.002 0.000 1.039 202 T CA 1.570 63.671 62.100 0.001 0.000 1.142 202 T CB -0.386 68.483 68.868 0.002 0.000 0.866 202 T HN 0.862 nan 8.240 nan 0.000 0.444 203 S N 1.165 116.864 115.700 -0.001 0.000 2.689 203 S HA 0.600 5.070 4.470 -0.000 0.000 0.306 203 S C -3.112 171.483 174.600 -0.009 0.000 1.104 203 S CA -1.846 56.349 58.200 -0.007 0.000 0.973 203 S CB 1.803 64.999 63.200 -0.008 0.000 1.121 203 S HN -0.014 nan 8.310 nan 0.000 0.523 204 P HA 0.301 nan 4.420 nan 0.000 0.271 204 P C -0.822 176.458 177.300 -0.034 0.000 1.218 204 P CA -0.282 62.800 63.100 -0.030 0.000 0.780 204 P CB 0.272 31.948 31.700 -0.041 0.000 0.901 205 I N 2.363 122.905 120.570 -0.046 0.000 2.325 205 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 205 I C 0.737 176.809 176.117 -0.076 0.000 1.019 205 I CA -0.605 60.665 61.300 -0.050 0.000 1.302 205 I CB 1.315 39.283 38.000 -0.054 0.000 1.401 205 I HN 0.112 nan 8.210 nan 0.000 0.485 206 V N 6.456 126.331 119.914 -0.065 0.000 2.680 206 V HA 0.675 4.795 4.120 -0.000 0.000 0.309 206 V C -0.870 175.181 176.094 -0.070 0.000 1.052 206 V CA -0.569 61.683 62.300 -0.081 0.000 0.908 206 V CB 2.019 33.801 31.823 -0.068 0.000 1.001 206 V HN 0.750 nan 8.190 nan 0.000 0.431 207 K N 3.765 124.110 120.400 -0.091 0.000 2.507 207 K HA 0.728 5.048 4.320 -0.000 0.000 0.252 207 K C -0.929 175.653 176.600 -0.029 0.000 0.943 207 K CA -0.079 56.171 56.287 -0.062 0.000 0.808 207 K CB 1.910 34.358 32.500 -0.087 0.000 1.142 207 K HN 0.896 nan 8.250 nan 0.000 0.426 208 S N 2.910 118.627 115.700 0.028 0.000 2.689 208 S HA 0.703 5.172 4.470 -0.000 0.000 0.306 208 S C -1.568 173.150 174.600 0.196 0.000 1.104 208 S CA -0.670 57.587 58.200 0.095 0.000 0.973 208 S CB 0.809 64.036 63.200 0.045 0.000 1.121 208 S HN 0.521 nan 8.310 nan 0.000 0.523 209 F N 1.773 121.783 119.950 0.100 0.000 2.588 209 F HA 0.527 5.054 4.527 -0.000 0.000 0.318 209 F C -1.645 174.251 175.800 0.160 0.000 1.155 209 F CA -0.672 57.400 58.000 0.119 0.000 0.967 209 F CB 1.251 40.341 39.000 0.150 0.000 1.236 209 F HN 0.407 nan 8.300 nan 0.000 0.455 210 N N 5.356 123.579 118.700 -0.796 0.000 2.400 210 N HA 0.410 5.150 4.740 -0.000 0.000 0.288 210 N C -0.651 174.277 175.510 -0.969 0.000 1.024 210 N CA -0.679 51.999 53.050 -0.620 0.000 0.894 210 N CB 2.038 40.343 38.487 -0.304 0.000 1.173 210 N HN 0.614 nan 8.380 nan 0.000 0.487 211 R N 1.278 121.448 120.500 -0.551 0.000 2.641 211 R HA 0.155 4.494 4.340 -0.000 0.000 0.269 211 R C 0.196 176.403 176.300 -0.155 0.000 1.074 211 R CA -0.320 55.622 56.100 -0.264 0.000 1.133 211 R CB 0.249 30.526 30.300 -0.039 0.000 1.029 211 R HN 0.563 nan 8.270 nan 0.000 0.488 212 N N 1.062 119.741 118.700 -0.036 0.000 2.740 212 N HA -0.223 4.517 4.740 -0.000 0.000 0.248 212 N C 0.220 175.704 175.510 -0.043 0.000 1.062 212 N CA 1.518 54.559 53.050 -0.016 0.000 0.704 212 N CB -0.733 37.741 38.487 -0.022 0.000 0.968 212 N HN 0.783 nan 8.380 nan 0.000 0.547 213 E N -1.383 118.782 120.200 -0.059 0.000 2.406 213 E HA 0.126 4.476 4.350 -0.000 0.000 0.204 213 E C 0.185 176.786 176.600 0.002 0.000 0.820 213 E CA 0.303 56.670 56.400 -0.056 0.000 1.136 213 E CB 0.493 30.118 29.700 -0.125 0.000 1.129 213 E HN 0.359 nan 8.360 nan 0.000 0.530 214 C N 0.000 119.331 119.300 0.052 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.069 59.018 0.085 0.000 1.963 214 C CB 0.000 27.821 27.740 0.134 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568