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 1jsi_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKICIGYQST NSTETVDTLT ETNVPVTHAK ELLHTSHNGM LcATNLGHPL DATA SEQUENCE ILDTcTIEGL IYGNPScDLL LGGREWSYIV ERPSAVNGMc YPGNVENLEE DATA SEQUENCE LRSLFSSASS YQRIQIFPDT IWNVSYSGTS SAcSDSFYRS MRWLTQKNNA DATA SEQUENCE YPIQDAQYTN NRGKSILFMW GINHPPTDTV QTNLYTRTDT TTSVTTEDIN DATA SEQUENCE RTFKPVIGPR PLVNGLHGRI DYYWSVLKPG QTLRVRSNGN LIAPWYGHIL DATA SEQUENCE SGESHGRILK TDLNSGNcVV QcQTERGGLN TTLPFHNVSK YAFGNcPKYV DATA SEQUENCE GVKSLKLAVG LRNVPAR 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 0.000 176.299 176.300 -0.001 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 2 K N -0.535 119.864 120.400 -0.002 0.000 2.575 2 K HA 0.810 5.130 4.320 0.000 0.000 0.279 2 K C -1.564 175.035 176.600 -0.001 0.000 0.969 2 K CA -0.979 55.308 56.287 -0.001 0.000 0.868 2 K CB 2.424 34.923 32.500 -0.002 0.000 1.457 2 K HN 0.428 nan 8.250 nan 0.000 0.426 3 I N 1.444 122.014 120.570 -0.000 0.000 2.533 3 I HA 0.511 4.682 4.170 0.000 0.000 0.290 3 I C -1.500 174.618 176.117 0.001 0.000 1.056 3 I CA -0.509 60.791 61.300 0.000 0.000 1.057 3 I CB 1.482 39.484 38.000 0.002 0.000 1.240 3 I HN 0.902 nan 8.210 nan 0.000 0.423 4 C N 6.677 125.977 119.300 -0.001 0.000 2.614 4 C HA 0.652 5.112 4.460 0.000 0.000 0.320 4 C C -0.344 174.649 174.990 0.004 0.000 1.200 4 C CA -0.711 58.308 59.018 0.000 0.000 1.700 4 C CB 1.228 28.963 27.740 -0.009 0.000 2.275 4 C HN 0.507 nan 8.230 nan 0.000 0.492 5 I N 1.965 122.544 120.570 0.015 0.000 2.437 5 I HA 0.771 4.941 4.170 0.000 0.000 0.298 5 I C 0.757 176.893 176.117 0.033 0.000 0.984 5 I CA 0.697 62.015 61.300 0.030 0.000 1.214 5 I CB 1.243 39.270 38.000 0.045 0.000 1.365 5 I HN 0.955 nan 8.210 nan 0.000 0.469 6 G N 4.122 112.943 108.800 0.035 0.000 2.721 6 G HA2 0.692 4.652 3.960 0.000 0.000 0.296 6 G HA3 0.692 4.652 3.960 0.000 0.000 0.296 6 G C -1.969 172.977 174.900 0.076 0.000 1.383 6 G CA -0.529 44.560 45.100 -0.018 0.000 0.788 6 G HN 0.474 nan 8.290 nan 0.000 0.500 7 Y N -1.896 118.410 120.300 0.010 0.000 2.581 7 Y HA 0.753 5.303 4.550 -0.000 0.000 0.345 7 Y C -0.070 175.840 175.900 0.017 0.000 1.036 7 Y CA -1.399 56.710 58.100 0.015 0.000 1.042 7 Y CB 1.402 39.871 38.460 0.016 0.000 1.289 7 Y HN 0.657 nan 8.280 nan 0.000 0.471 8 Q N 1.712 121.612 119.800 0.166 0.000 2.364 8 Q HA 0.409 4.749 4.340 0.000 0.000 0.267 8 Q C -0.755 175.315 176.000 0.117 0.000 0.999 8 Q CA -0.012 55.849 55.803 0.098 0.000 0.886 8 Q CB 0.895 29.704 28.738 0.119 0.000 1.243 8 Q HN 0.815 nan 8.270 nan 0.000 0.415 9 S N 2.092 117.816 115.700 0.039 0.000 2.538 9 S HA 0.701 5.171 4.470 0.000 0.000 0.288 9 S C -0.906 173.696 174.600 0.002 0.000 1.108 9 S CA -0.087 58.131 58.200 0.030 0.000 0.971 9 S CB 1.670 64.866 63.200 -0.006 0.000 1.041 9 S HN 0.803 nan 8.310 nan 0.000 0.483 10 T N 1.340 115.883 114.554 -0.019 0.000 2.716 10 T HA 0.517 4.867 4.350 0.000 0.000 0.286 10 T C -0.173 174.503 174.700 -0.041 0.000 1.052 10 T CA -0.780 61.297 62.100 -0.039 0.000 1.024 10 T CB 0.936 69.753 68.868 -0.086 0.000 1.349 10 T HN 0.415 nan 8.240 nan 0.000 0.525 11 N N 0.835 119.510 118.700 -0.041 0.000 2.314 11 N HA 0.175 4.915 4.740 0.000 0.000 0.200 11 N C 0.416 175.900 175.510 -0.043 0.000 1.135 11 N CA 0.020 53.050 53.050 -0.033 0.000 0.835 11 N CB 0.226 38.699 38.487 -0.023 0.000 0.989 11 N HN 0.661 nan 8.380 nan 0.000 0.478 12 S N 0.330 115.989 115.700 -0.068 0.000 2.552 12 S HA 0.025 4.495 4.470 0.000 0.000 0.289 12 S C 1.379 175.949 174.600 -0.050 0.000 1.304 12 S CA 0.065 58.219 58.200 -0.076 0.000 1.063 12 S CB 0.476 63.594 63.200 -0.137 0.000 0.848 12 S HN 0.441 nan 8.310 nan 0.000 0.499 13 T N 1.154 115.686 114.554 -0.037 0.000 3.092 13 T HA 0.275 4.625 4.350 0.000 0.000 0.258 13 T C 0.116 174.802 174.700 -0.024 0.000 1.031 13 T CA -0.469 61.615 62.100 -0.026 0.000 0.925 13 T CB -0.036 68.820 68.868 -0.019 0.000 1.036 13 T HN 0.567 nan 8.240 nan 0.000 0.544 14 E N 3.388 123.570 120.200 -0.029 0.000 2.414 14 E HA 0.279 4.629 4.350 0.000 0.000 0.263 14 E C 0.376 176.966 176.600 -0.017 0.000 1.000 14 E CA 0.421 56.808 56.400 -0.020 0.000 0.914 14 E CB 1.040 30.728 29.700 -0.020 0.000 0.948 14 E HN 0.676 nan 8.360 nan 0.000 0.444 15 T N -1.645 112.902 114.554 -0.011 0.000 2.896 15 T HA 0.725 5.075 4.350 0.000 0.000 0.297 15 T C -0.095 174.602 174.700 -0.006 0.000 1.108 15 T CA -0.851 61.243 62.100 -0.009 0.000 1.004 15 T CB 1.509 70.371 68.868 -0.010 0.000 1.159 15 T HN 0.278 nan 8.240 nan 0.000 0.499 16 V N -1.702 118.209 119.914 -0.006 0.000 3.159 16 V HA 0.830 4.950 4.120 0.000 0.000 0.308 16 V C -1.713 174.375 176.094 -0.010 0.000 1.190 16 V CA -1.076 61.220 62.300 -0.006 0.000 1.037 16 V CB 2.131 33.954 31.823 0.000 0.000 1.060 16 V HN 0.974 nan 8.190 nan 0.000 0.437 17 D N 1.144 121.535 120.400 -0.013 0.000 2.299 17 D HA 0.810 5.450 4.640 0.000 0.000 0.243 17 D C 0.010 176.301 176.300 -0.016 0.000 0.982 17 D CA 0.131 54.121 54.000 -0.016 0.000 0.924 17 D CB 2.200 42.987 40.800 -0.022 0.000 1.238 17 D HN 1.140 nan 8.370 nan 0.000 0.484 18 T N -2.404 112.141 114.554 -0.016 0.000 2.716 18 T HA 0.299 4.649 4.350 0.000 0.000 0.286 18 T C 0.571 175.261 174.700 -0.017 0.000 1.052 18 T CA -0.653 61.438 62.100 -0.015 0.000 1.024 18 T CB 0.834 69.694 68.868 -0.013 0.000 1.349 18 T HN 0.069 nan 8.240 nan 0.000 0.525 19 L N 1.126 122.339 121.223 -0.016 0.000 2.179 19 L HA 0.179 4.519 4.340 0.000 0.000 0.208 19 L C 2.402 179.263 176.870 -0.014 0.000 1.096 19 L CA 2.397 57.227 54.840 -0.016 0.000 0.779 19 L CB -0.621 41.429 42.059 -0.015 0.000 0.922 19 L HN 1.055 nan 8.230 nan 0.000 0.443 20 T N -4.026 110.520 114.554 -0.013 0.000 3.145 20 T HA 0.260 4.610 4.350 0.000 0.000 0.255 20 T C 0.385 175.078 174.700 -0.012 0.000 1.039 20 T CA -0.316 61.776 62.100 -0.012 0.000 0.928 20 T CB -0.008 68.853 68.868 -0.011 0.000 1.029 20 T HN 0.318 nan 8.240 nan 0.000 0.554 21 E N 0.207 120.399 120.200 -0.013 0.000 2.431 21 E HA 0.383 4.733 4.350 0.000 0.000 0.287 21 E C -1.577 175.015 176.600 -0.013 0.000 1.032 21 E CA -0.545 55.847 56.400 -0.012 0.000 0.839 21 E CB 1.653 31.346 29.700 -0.012 0.000 1.218 21 E HN 0.209 nan 8.360 nan 0.000 0.424 22 T N 1.921 116.468 114.554 -0.012 0.000 2.907 22 T HA 0.430 4.780 4.350 0.000 0.000 0.292 22 T C -0.291 174.402 174.700 -0.012 0.000 1.043 22 T CA -0.161 61.931 62.100 -0.014 0.000 1.003 22 T CB 0.922 69.781 68.868 -0.015 0.000 1.084 22 T HN 0.589 nan 8.240 nan 0.000 0.483 23 N N 0.893 119.586 118.700 -0.012 0.000 2.758 23 N HA -0.115 4.625 4.740 0.000 0.000 0.248 23 N C -0.341 175.164 175.510 -0.009 0.000 1.076 23 N CA 0.532 53.576 53.050 -0.011 0.000 0.696 23 N CB -1.540 36.940 38.487 -0.011 0.000 0.979 23 N HN 0.581 nan 8.380 nan 0.000 0.550 24 V N 1.220 121.129 119.914 -0.009 0.000 2.521 24 V HA 0.158 4.278 4.120 0.000 0.000 0.286 24 V C -1.686 174.404 176.094 -0.007 0.000 1.034 24 V CA -0.729 61.566 62.300 -0.008 0.000 1.045 24 V CB 1.009 32.827 31.823 -0.009 0.000 0.974 24 V HN 0.046 nan 8.190 nan 0.000 0.480 25 P HA 0.316 nan 4.420 nan 0.000 0.276 25 P C -0.866 176.430 177.300 -0.006 0.000 1.235 25 P CA 0.018 63.114 63.100 -0.007 0.000 0.772 25 P CB 0.957 32.655 31.700 -0.003 0.000 0.871 26 V N -0.207 119.699 119.914 -0.014 0.000 2.962 26 V HA 0.525 4.645 4.120 0.000 0.000 0.313 26 V C 1.252 177.314 176.094 -0.053 0.000 1.099 26 V CA -0.401 61.892 62.300 -0.012 0.000 0.971 26 V CB 1.247 33.074 31.823 0.007 0.000 1.028 26 V HN 0.577 nan 8.190 nan 0.000 0.430 27 T N -0.640 113.874 114.554 -0.068 0.000 2.904 27 T HA 0.081 4.431 4.350 0.000 0.000 0.267 27 T C 0.488 174.822 174.700 -0.610 0.000 1.059 27 T CA 1.563 63.494 62.100 -0.280 0.000 1.137 27 T CB -0.527 68.235 68.868 -0.177 0.000 0.879 27 T HN 0.939 nan 8.240 nan 0.000 0.467 28 H N -0.064 119.014 119.070 0.014 0.000 2.974 28 H HA 0.784 5.340 4.556 0.000 0.000 0.366 28 H C -0.592 174.742 175.328 0.010 0.000 1.155 28 H CA -0.427 55.628 56.048 0.012 0.000 1.186 28 H CB 1.904 31.674 29.762 0.012 0.000 1.799 28 H HN 0.483 nan 8.280 nan 0.000 0.541 29 A N 1.753 124.643 122.820 0.116 0.000 2.594 29 A HA 0.737 5.057 4.320 0.000 0.000 0.291 29 A C -1.417 176.205 177.584 0.063 0.000 1.105 29 A CA -0.907 51.173 52.037 0.071 0.000 0.694 29 A CB 2.048 21.071 19.000 0.039 0.000 1.291 29 A HN 0.579 nan 8.150 nan 0.000 0.410 30 K N 1.007 121.437 120.400 0.051 0.000 2.507 30 K HA 0.443 4.763 4.320 0.000 0.000 0.252 30 K C -1.110 175.520 176.600 0.050 0.000 0.943 30 K CA -0.342 55.974 56.287 0.048 0.000 0.808 30 K CB 1.547 34.075 32.500 0.045 0.000 1.142 30 K HN 0.678 nan 8.250 nan 0.000 0.426 31 E N 4.582 124.810 120.200 0.046 0.000 2.299 31 E HA 0.058 4.408 4.350 0.000 0.000 0.272 31 E C -0.107 176.542 176.600 0.082 0.000 1.043 31 E CA 0.164 56.595 56.400 0.052 0.000 0.895 31 E CB 0.635 30.355 29.700 0.035 0.000 1.011 31 E HN 0.676 nan 8.360 nan 0.000 0.432 32 L N 3.987 125.283 121.223 0.122 0.000 2.585 32 L HA 0.211 4.551 4.340 0.000 0.000 0.226 32 L C 0.377 177.414 176.870 0.279 0.000 1.113 32 L CA -0.269 54.688 54.840 0.194 0.000 0.876 32 L CB 0.032 42.269 42.059 0.296 0.000 1.072 32 L HN 0.435 nan 8.230 nan 0.000 0.468 33 L N -0.046 121.299 121.223 0.204 0.000 2.265 33 L HA 0.323 4.663 4.340 0.000 0.000 0.289 33 L C -0.159 176.809 176.870 0.164 0.000 1.033 33 L CA -0.322 54.639 54.840 0.202 0.000 0.814 33 L CB 0.695 42.803 42.059 0.081 0.000 1.203 33 L HN -0.004 nan 8.230 nan 0.000 0.423 34 H N 2.180 121.334 119.070 0.140 0.000 2.580 34 H HA 0.364 4.920 4.556 0.000 0.000 0.322 34 H C 0.628 176.035 175.328 0.131 0.000 1.082 34 H CA 0.586 56.702 56.048 0.114 0.000 1.383 34 H CB 1.093 30.921 29.762 0.110 0.000 1.450 34 H HN 0.761 nan 8.280 nan 0.000 0.505 35 T N 0.546 114.942 114.554 -0.263 0.000 3.043 35 T HA 0.283 4.633 4.350 0.000 0.000 0.272 35 T C 0.007 174.665 174.700 -0.071 0.000 0.990 35 T CA -0.441 61.628 62.100 -0.051 0.000 0.897 35 T CB 0.138 68.985 68.868 -0.035 0.000 1.111 35 T HN 0.332 nan 8.240 nan 0.000 0.529 36 S N 2.051 117.568 115.700 -0.305 0.000 2.608 36 S HA 0.705 5.175 4.470 0.000 0.000 0.291 36 S C -0.697 174.022 174.600 0.200 0.000 1.146 36 S CA -0.734 57.403 58.200 -0.106 0.000 1.043 36 S CB 0.811 63.908 63.200 -0.171 0.000 1.037 36 S HN 0.884 nan 8.310 nan 0.000 0.520 37 H N -0.745 118.383 119.070 0.096 0.000 3.016 37 H HA 0.501 5.056 4.556 -0.000 0.000 0.362 37 H C -0.165 175.190 175.328 0.045 0.000 1.233 37 H CA -1.095 54.999 56.048 0.078 0.000 1.124 37 H CB 0.217 30.008 29.762 0.049 0.000 1.850 37 H HN 0.409 nan 8.280 nan 0.000 0.549 38 N N 0.661 119.464 118.700 0.172 0.000 2.461 38 N HA 0.093 4.833 4.740 0.000 0.000 0.188 38 N C 1.295 176.900 175.510 0.158 0.000 1.134 38 N CA 0.365 53.476 53.050 0.102 0.000 0.878 38 N CB -0.063 38.468 38.487 0.074 0.000 0.972 38 N HN 1.205 nan 8.380 nan 0.000 0.456 39 G N -0.623 108.416 108.800 0.397 0.000 2.187 39 G HA2 -0.319 3.641 3.960 0.000 0.000 0.261 39 G HA3 -0.319 3.641 3.960 0.000 0.000 0.261 39 G C -0.200 174.787 174.900 0.145 0.000 1.000 39 G CA 0.987 46.267 45.100 0.300 0.000 0.718 39 G HN 0.435 nan 8.290 nan 0.000 0.519 40 M N -1.015 118.655 119.600 0.116 0.000 2.691 40 M HA 0.607 5.087 4.480 0.000 0.000 0.293 40 M C -0.097 176.253 176.300 0.083 0.000 1.259 40 M CA -0.906 54.446 55.300 0.087 0.000 0.827 40 M CB 2.089 34.737 32.600 0.081 0.000 1.753 40 M HN -0.068 nan 8.290 nan 0.000 0.465 41 L N 1.232 122.523 121.223 0.112 0.000 2.264 41 L HA 0.508 4.848 4.340 0.000 0.000 0.289 41 L C -0.939 176.048 176.870 0.196 0.000 1.044 41 L CA -0.510 54.441 54.840 0.185 0.000 0.807 41 L CB 0.933 43.125 42.059 0.222 0.000 1.192 41 L HN 0.773 nan 8.230 nan 0.000 0.425 42 c N 1.502 120.235 118.600 0.221 0.000 3.119 42 c HA 0.853 5.423 4.570 0.000 0.000 0.359 42 c C 0.591 174.830 174.090 0.249 0.000 1.486 42 c CA -0.822 55.617 56.329 0.183 0.000 1.556 42 c CB 1.713 44.280 42.510 0.094 0.000 2.063 42 c HN 0.844 nan 8.230 nan 0.000 0.454 43 A N 0.655 123.541 122.820 0.111 0.000 2.302 43 A HA 0.724 5.044 4.320 0.000 0.000 0.285 43 A C 0.291 177.920 177.584 0.075 0.000 1.105 43 A CA 0.190 52.236 52.037 0.015 0.000 0.816 43 A CB 0.230 18.950 19.000 -0.466 0.000 1.067 43 A HN 1.055 nan 8.150 nan 0.000 0.489 44 T N -1.714 112.934 114.554 0.156 0.000 2.844 44 T HA 0.248 4.598 4.350 0.000 0.000 0.274 44 T C 1.054 175.814 174.700 0.099 0.000 0.991 44 T CA -0.103 62.089 62.100 0.153 0.000 0.983 44 T CB 0.684 69.763 68.868 0.352 0.000 1.310 44 T HN 0.632 nan 8.240 nan 0.000 0.596 45 N N -0.469 118.294 118.700 0.106 0.000 2.585 45 N HA -0.046 4.694 4.740 0.000 0.000 0.188 45 N C 1.117 176.651 175.510 0.041 0.000 1.102 45 N CA 0.566 53.650 53.050 0.056 0.000 0.920 45 N CB -0.234 38.286 38.487 0.055 0.000 0.963 45 N HN 0.603 nan 8.380 nan 0.000 0.447 46 L N -0.191 121.076 121.223 0.072 0.000 2.640 46 L HA 0.289 4.629 4.340 0.000 0.000 0.230 46 L C 1.061 177.912 176.870 -0.031 0.000 1.123 46 L CA 0.158 54.976 54.840 -0.037 0.000 0.900 46 L CB 0.057 41.977 42.059 -0.232 0.000 1.146 46 L HN 0.255 nan 8.230 nan 0.000 0.484 47 G N -0.870 107.925 108.800 -0.008 0.000 2.409 47 G HA2 -0.127 3.833 3.960 0.000 0.000 0.421 47 G HA3 -0.127 3.833 3.960 0.000 0.000 0.421 47 G C -0.819 174.037 174.900 -0.074 0.000 1.259 47 G CA -0.902 44.164 45.100 -0.058 0.000 1.011 47 G HN 0.086 nan 8.290 nan 0.000 0.497 48 H N 1.253 120.367 119.070 0.073 0.000 2.511 48 H HA 0.446 5.002 4.556 -0.000 0.000 0.346 48 H C -1.797 173.527 175.328 -0.006 0.000 1.128 48 H CA -0.376 55.702 56.048 0.050 0.000 1.342 48 H CB 1.594 31.373 29.762 0.030 0.000 1.470 48 H HN 0.446 nan 8.280 nan 0.000 0.546 49 P HA 0.030 nan 4.420 nan 0.000 0.276 49 P C -0.340 176.884 177.300 -0.127 0.000 1.244 49 P CA -0.633 62.218 63.100 -0.416 0.000 0.801 49 P CB 1.206 32.193 31.700 -1.189 0.000 1.006 50 L N 3.231 124.386 121.223 -0.113 0.000 2.261 50 L HA 0.352 4.692 4.340 0.000 0.000 0.289 50 L C -0.343 176.433 176.870 -0.156 0.000 1.059 50 L CA -0.212 54.570 54.840 -0.096 0.000 0.816 50 L CB -0.610 41.307 42.059 -0.237 0.000 1.191 50 L HN 0.192 nan 8.230 nan 0.000 0.431 51 I N 6.751 127.263 120.570 -0.097 0.000 2.297 51 I HA 0.209 4.379 4.170 0.000 0.000 0.291 51 I C -0.509 175.562 176.117 -0.076 0.000 1.033 51 I CA -0.321 60.931 61.300 -0.081 0.000 1.253 51 I CB 0.679 38.651 38.000 -0.047 0.000 1.396 51 I HN 0.480 nan 8.210 nan 0.000 0.476 52 L N 6.773 127.939 121.223 -0.094 0.000 2.259 52 L HA 0.235 4.575 4.340 0.000 0.000 0.288 52 L C 0.368 177.194 176.870 -0.074 0.000 1.051 52 L CA -0.342 54.440 54.840 -0.097 0.000 0.824 52 L CB 0.709 42.685 42.059 -0.138 0.000 1.206 52 L HN 0.627 nan 8.230 nan 0.000 0.429 53 D N -1.422 118.944 120.400 -0.058 0.000 2.389 53 D HA -0.066 4.574 4.640 0.000 0.000 0.206 53 D C 1.392 177.663 176.300 -0.048 0.000 1.055 53 D CA 0.605 54.577 54.000 -0.046 0.000 0.856 53 D CB 0.431 41.212 40.800 -0.033 0.000 0.957 53 D HN 0.520 nan 8.370 nan 0.000 0.509 54 T N -3.662 110.858 114.554 -0.056 0.000 2.992 54 T HA 0.274 4.624 4.350 0.000 0.000 0.255 54 T C 0.361 175.019 174.700 -0.070 0.000 0.938 54 T CA -0.206 61.861 62.100 -0.055 0.000 0.895 54 T CB -0.319 68.523 68.868 -0.044 0.000 1.221 54 T HN 0.112 nan 8.240 nan 0.000 0.512 55 c N 3.851 122.400 118.600 -0.086 0.000 2.382 55 c HA 0.816 5.386 4.570 0.000 0.000 0.327 55 c C 0.929 174.932 174.090 -0.145 0.000 1.250 55 c CA -0.754 55.509 56.329 -0.110 0.000 1.707 55 c CB 0.988 43.432 42.510 -0.110 0.000 2.272 55 c HN 0.712 nan 8.230 nan 0.000 0.506 56 T N 0.103 114.561 114.554 -0.159 0.000 2.849 56 T HA 0.393 4.743 4.350 0.000 0.000 0.284 56 T C 1.334 175.872 174.700 -0.271 0.000 1.004 56 T CA -0.493 61.492 62.100 -0.191 0.000 1.021 56 T CB 0.513 69.276 68.868 -0.175 0.000 1.013 56 T HN 0.511 nan 8.240 nan 0.000 0.527 57 I N 1.311 121.687 120.570 -0.324 0.000 2.194 57 I HA -0.218 3.952 4.170 0.000 0.000 0.246 57 I C 2.867 178.655 176.117 -0.547 0.000 1.093 57 I CA 1.905 62.899 61.300 -0.509 0.000 1.355 57 I CB -0.447 37.266 38.000 -0.478 0.000 1.046 57 I HN 0.839 nan 8.210 nan 0.000 0.413 58 E N 1.251 121.226 120.200 -0.375 0.000 2.208 58 E HA -0.127 4.223 4.350 0.000 0.000 0.193 58 E C 2.150 178.634 176.600 -0.193 0.000 0.988 58 E CA 1.386 57.618 56.400 -0.281 0.000 0.828 58 E CB -0.710 28.833 29.700 -0.262 0.000 0.763 58 E HN 0.495 nan 8.360 nan 0.000 0.478 59 G N 2.329 111.000 108.800 -0.215 0.000 2.402 59 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 59 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 59 G C 1.627 176.450 174.900 -0.129 0.000 1.162 59 G CA 0.816 45.836 45.100 -0.134 0.000 0.777 59 G HN 0.292 nan 8.290 nan 0.000 0.539 60 L N 0.122 121.190 121.223 -0.259 0.000 2.005 60 L HA 0.016 4.356 4.340 0.000 0.000 0.207 60 L C 2.821 179.493 176.870 -0.329 0.000 1.072 60 L CA 1.224 55.874 54.840 -0.316 0.000 0.744 60 L CB -0.259 41.491 42.059 -0.514 0.000 0.895 60 L HN 0.206 nan 8.230 nan 0.000 0.433 61 I N -0.785 119.485 120.570 -0.500 0.000 2.151 61 I HA -0.367 3.803 4.170 0.000 0.000 0.243 61 I C 2.005 178.035 176.117 -0.145 0.000 1.080 61 I CA 1.674 62.716 61.300 -0.430 0.000 1.339 61 I CB -0.417 37.246 38.000 -0.562 0.000 1.039 61 I HN 0.285 nan 8.210 nan 0.000 0.409 62 Y N 0.852 121.049 120.300 -0.173 0.000 2.546 62 Y HA 0.166 4.716 4.550 0.000 0.000 0.287 62 Y C 1.683 177.601 175.900 0.031 0.000 1.158 62 Y CA 0.522 58.535 58.100 -0.145 0.000 1.307 62 Y CB -0.288 37.908 38.460 -0.440 0.000 1.036 62 Y HN 0.302 nan 8.280 nan 0.000 0.532 63 G N 1.548 110.433 108.800 0.141 0.000 2.289 63 G HA2 -0.325 3.635 3.960 0.000 0.000 0.280 63 G HA3 -0.325 3.635 3.960 0.000 0.000 0.280 63 G C -0.117 174.887 174.900 0.174 0.000 1.089 63 G CA 0.092 45.269 45.100 0.129 0.000 0.939 63 G HN 0.429 nan 8.290 nan 0.000 0.499 64 N N 0.822 119.614 118.700 0.153 0.000 2.357 64 N HA 0.057 4.797 4.740 0.000 0.000 0.257 64 N C -0.042 175.448 175.510 -0.033 0.000 1.250 64 N CA -0.628 52.440 53.050 0.030 0.000 0.862 64 N CB 1.065 39.549 38.487 -0.004 0.000 1.066 64 N HN 0.201 nan 8.380 nan 0.000 0.468 65 P HA -0.086 nan 4.420 nan 0.000 0.224 65 P C 0.396 177.684 177.300 -0.020 0.000 1.142 65 P CA 0.980 64.063 63.100 -0.029 0.000 0.778 65 P CB 0.239 31.923 31.700 -0.026 0.000 0.764 66 S N -1.427 114.251 115.700 -0.036 0.000 2.575 66 S HA 0.063 4.533 4.470 0.000 0.000 0.215 66 S C 1.122 175.706 174.600 -0.028 0.000 0.966 66 S CA 0.010 58.192 58.200 -0.029 0.000 0.911 66 S CB -0.373 62.804 63.200 -0.039 0.000 0.780 66 S HN 0.277 nan 8.310 nan 0.000 0.514 67 c N 1.678 120.263 118.600 -0.025 0.000 2.742 67 c HA 0.293 4.863 4.570 0.000 0.000 0.283 67 c C 1.329 175.414 174.090 -0.008 0.000 1.451 67 c CA -1.068 55.246 56.329 -0.025 0.000 1.785 67 c CB -1.085 41.399 42.510 -0.043 0.000 2.664 67 c HN 0.391 nan 8.230 nan 0.000 0.544 68 D N 1.786 122.184 120.400 -0.004 0.000 2.190 68 D HA -0.128 4.513 4.640 0.000 0.000 0.200 68 D C 1.925 178.228 176.300 0.005 0.000 0.992 68 D CA 1.200 55.199 54.000 -0.001 0.000 0.854 68 D CB -0.131 40.669 40.800 0.000 0.000 0.936 68 D HN 0.485 nan 8.370 nan 0.000 0.462 69 L N -0.228 120.998 121.223 0.005 0.000 2.261 69 L HA -0.147 4.193 4.340 0.000 0.000 0.216 69 L C 1.908 178.796 176.870 0.031 0.000 1.114 69 L CA 0.616 55.462 54.840 0.010 0.000 0.777 69 L CB -0.211 41.850 42.059 0.003 0.000 0.910 69 L HN 0.100 nan 8.230 nan 0.000 0.440 70 L N -1.291 119.962 121.223 0.050 0.000 2.585 70 L HA 0.002 4.342 4.340 0.000 0.000 0.226 70 L C 2.096 179.077 176.870 0.186 0.000 1.113 70 L CA -0.126 54.790 54.840 0.126 0.000 0.876 70 L CB -0.053 42.074 42.059 0.112 0.000 1.072 70 L HN 0.191 nan 8.230 nan 0.000 0.468 71 L N 0.155 121.435 121.223 0.095 0.000 2.187 71 L HA -0.150 4.190 4.340 0.000 0.000 0.213 71 L C 2.400 179.306 176.870 0.061 0.000 1.100 71 L CA 1.368 56.250 54.840 0.069 0.000 0.765 71 L CB -0.808 41.229 42.059 -0.037 0.000 0.904 71 L HN 0.391 nan 8.230 nan 0.000 0.437 72 G N -0.682 108.136 108.800 0.031 0.000 2.744 72 G HA2 0.313 4.273 3.960 0.000 0.000 0.211 72 G HA3 0.313 4.273 3.960 0.000 0.000 0.211 72 G C 0.801 175.657 174.900 -0.074 0.000 1.143 72 G CA 0.471 45.562 45.100 -0.014 0.000 0.788 72 G HN 0.548 nan 8.290 nan 0.000 0.534 73 G N -0.686 108.034 108.800 -0.132 0.000 2.692 73 G HA2 0.056 4.016 3.960 0.000 0.000 0.686 73 G HA3 0.056 4.016 3.960 0.000 0.000 0.686 73 G C -0.730 173.896 174.900 -0.456 0.000 1.243 73 G CA -0.746 43.981 45.100 -0.621 0.000 0.782 73 G HN 0.479 nan 8.290 nan 0.000 0.625 74 R N 0.097 120.227 120.500 -0.618 0.000 2.846 74 R HA 0.758 5.098 4.340 0.000 0.000 0.263 74 R C -0.327 176.017 176.300 0.074 0.000 1.080 74 R CA -0.358 55.711 56.100 -0.051 0.000 0.961 74 R CB 1.595 32.044 30.300 0.248 0.000 1.231 74 R HN 1.037 nan 8.270 nan 0.000 0.465 75 E N -0.037 120.263 120.200 0.166 0.000 2.331 75 E HA 0.636 4.986 4.350 0.000 0.000 0.275 75 E C -1.258 175.429 176.600 0.145 0.000 0.895 75 E CA -0.964 55.401 56.400 -0.059 0.000 0.753 75 E CB 2.244 31.846 29.700 -0.164 0.000 1.216 75 E HN 0.546 nan 8.360 nan 0.000 0.434 76 W N 0.859 122.131 121.300 -0.047 0.000 3.042 76 W HA 0.524 5.184 4.660 0.000 0.000 0.342 76 W C 0.191 176.684 176.519 -0.044 0.000 1.240 76 W CA -0.349 56.973 57.345 -0.039 0.000 1.166 76 W CB 0.682 30.113 29.460 -0.047 0.000 1.469 76 W HN 0.461 nan 8.180 nan 0.000 0.579 77 S N -0.046 115.766 115.700 0.186 0.000 2.427 77 S HA 0.266 4.736 4.470 0.000 0.000 0.224 77 S C 0.035 174.912 174.600 0.462 0.000 1.047 77 S CA 1.083 59.382 58.200 0.166 0.000 0.953 77 S CB -0.542 62.879 63.200 0.369 0.000 0.824 77 S HN 0.880 nan 8.310 nan 0.000 0.502 78 Y N -0.949 119.614 120.300 0.438 0.000 2.670 78 Y HA 0.795 5.345 4.550 -0.000 0.000 0.334 78 Y C -1.323 174.702 175.900 0.208 0.000 1.185 78 Y CA -1.860 56.434 58.100 0.324 0.000 1.053 78 Y CB 0.825 39.366 38.460 0.135 0.000 1.298 78 Y HN -0.021 nan 8.280 nan 0.000 0.459 79 I N 2.114 122.748 120.570 0.105 0.000 2.562 79 I HA 0.615 4.785 4.170 0.000 0.000 0.301 79 I C -1.106 175.009 176.117 -0.003 0.000 1.003 79 I CA -1.404 59.811 61.300 -0.142 0.000 1.127 79 I CB 2.099 39.942 38.000 -0.261 0.000 1.304 79 I HN 0.453 nan 8.210 nan 0.000 0.446 80 V N 4.658 124.530 119.914 -0.070 0.000 2.483 80 V HA 0.290 4.410 4.120 0.000 0.000 0.297 80 V C -0.428 175.633 176.094 -0.055 0.000 1.027 80 V CA -0.624 61.675 62.300 -0.002 0.000 0.855 80 V CB 1.737 33.579 31.823 0.031 0.000 0.995 80 V HN 0.680 nan 8.190 nan 0.000 0.424 81 E N 3.688 123.857 120.200 -0.051 0.000 2.063 81 E HA 0.441 4.792 4.350 0.000 0.000 0.265 81 E C -0.410 176.160 176.600 -0.050 0.000 0.919 81 E CA -0.843 55.513 56.400 -0.073 0.000 0.756 81 E CB 1.266 30.912 29.700 -0.090 0.000 1.120 81 E HN 0.442 nan 8.360 nan 0.000 0.414 82 R N 2.898 123.370 120.500 -0.046 0.000 2.694 82 R HA 0.040 4.380 4.340 0.000 0.000 0.268 82 R C -1.358 174.919 176.300 -0.039 0.000 1.061 82 R CA -1.155 54.925 56.100 -0.033 0.000 1.133 82 R CB 0.157 30.440 30.300 -0.029 0.000 1.020 82 R HN 0.372 nan 8.270 nan 0.000 0.475 83 P HA -0.107 nan 4.420 nan 0.000 0.230 83 P C 0.120 177.398 177.300 -0.036 0.000 1.158 83 P CA 1.010 64.090 63.100 -0.034 0.000 0.769 83 P CB 0.261 31.946 31.700 -0.026 0.000 0.807 84 S N -0.802 114.878 115.700 -0.034 0.000 2.527 84 S HA 0.203 4.673 4.470 0.000 0.000 0.222 84 S C 1.326 175.900 174.600 -0.045 0.000 0.985 84 S CA -0.060 58.119 58.200 -0.035 0.000 0.921 84 S CB -0.789 62.394 63.200 -0.029 0.000 0.772 84 S HN 0.160 nan 8.310 nan 0.000 0.529 85 A N 1.992 124.780 122.820 -0.054 0.000 2.473 85 A HA 0.505 4.825 4.320 0.000 0.000 0.282 85 A C 0.900 178.441 177.584 -0.071 0.000 1.163 85 A CA -0.056 51.940 52.037 -0.068 0.000 0.827 85 A CB -0.223 18.727 19.000 -0.084 0.000 1.098 85 A HN 1.118 nan 8.150 nan 0.000 0.515 86 V N -0.022 119.852 119.914 -0.068 0.000 3.398 86 V HA 0.239 4.359 4.120 0.000 0.000 0.298 86 V C 0.156 176.206 176.094 -0.074 0.000 1.496 86 V CA 0.001 62.260 62.300 -0.068 0.000 1.044 86 V CB -1.004 30.787 31.823 -0.055 0.000 0.880 86 V HN 0.647 nan 8.190 nan 0.000 0.443 87 N N 1.824 120.478 118.700 -0.077 0.000 2.521 87 N HA 0.617 5.357 4.740 0.000 0.000 0.236 87 N C 0.695 176.147 175.510 -0.097 0.000 1.067 87 N CA 0.476 53.479 53.050 -0.079 0.000 0.939 87 N CB 1.434 39.879 38.487 -0.069 0.000 1.201 87 N HN 0.524 nan 8.380 nan 0.000 0.511 88 G N 1.416 110.152 108.800 -0.105 0.000 2.667 88 G HA2 0.157 4.117 3.960 0.000 0.000 0.209 88 G HA3 0.157 4.117 3.960 0.000 0.000 0.209 88 G C -0.181 174.638 174.900 -0.136 0.000 1.963 88 G CA -0.194 44.821 45.100 -0.142 0.000 0.728 88 G HN 0.271 nan 8.290 nan 0.000 0.807 89 M N 2.748 122.235 119.600 -0.188 0.000 2.261 89 M HA 0.218 4.698 4.480 0.000 0.000 0.349 89 M C 1.447 177.739 176.300 -0.013 0.000 1.305 89 M CA -1.215 53.967 55.300 -0.196 0.000 1.240 89 M CB -0.259 32.071 32.600 -0.450 0.000 1.394 89 M HN 0.612 nan 8.290 nan 0.000 0.438 90 c N 1.551 120.171 118.600 0.033 0.000 2.429 90 c HA -0.079 4.491 4.570 0.000 0.000 0.277 90 c C 1.313 175.448 174.090 0.074 0.000 1.262 90 c CA -0.001 56.320 56.329 -0.012 0.000 1.733 90 c CB -1.182 41.255 42.510 -0.123 0.000 2.010 90 c HN 0.657 nan 8.230 nan 0.000 0.483 91 Y N 3.590 123.971 120.300 0.135 0.000 2.359 91 Y HA 0.418 4.968 4.550 0.000 0.000 0.334 91 Y C -2.237 173.801 175.900 0.230 0.000 1.058 91 Y CA -2.423 55.808 58.100 0.217 0.000 1.244 91 Y CB 0.295 38.958 38.460 0.338 0.000 1.187 91 Y HN 0.124 nan 8.280 nan 0.000 0.510 92 P HA 0.115 nan 4.420 nan 0.000 0.259 92 P C -0.362 177.072 177.300 0.223 0.000 1.163 92 P CA 1.098 64.228 63.100 0.050 0.000 0.760 92 P CB 0.269 31.912 31.700 -0.095 0.000 0.762 93 G N 2.002 110.919 108.800 0.196 0.000 2.339 93 G HA2 0.252 4.212 3.960 0.000 0.000 0.302 93 G HA3 0.252 4.212 3.960 0.000 0.000 0.302 93 G C -1.809 173.202 174.900 0.185 0.000 1.425 93 G CA -0.809 44.385 45.100 0.156 0.000 0.899 93 G HN 0.418 nan 8.290 nan 0.000 0.619 94 N N -1.558 117.190 118.700 0.081 0.000 2.292 94 N HA 0.661 5.401 4.740 0.000 0.000 0.303 94 N C -0.501 174.998 175.510 -0.019 0.000 1.140 94 N CA -0.553 52.509 53.050 0.020 0.000 0.788 94 N CB 2.535 40.999 38.487 -0.039 0.000 1.361 94 N HN 0.432 nan 8.380 nan 0.000 0.489 95 V N 0.811 120.670 119.914 -0.092 0.000 2.406 95 V HA 0.185 4.305 4.120 0.000 0.000 0.272 95 V C 0.410 176.466 176.094 -0.064 0.000 1.043 95 V CA -0.619 61.612 62.300 -0.115 0.000 0.915 95 V CB 0.862 32.588 31.823 -0.162 0.000 0.988 95 V HN 0.652 nan 8.190 nan 0.000 0.466 96 E N 5.513 125.640 120.200 -0.120 0.000 2.360 96 E HA 0.043 4.393 4.350 0.000 0.000 0.269 96 E C 0.196 176.894 176.600 0.164 0.000 1.022 96 E CA -0.242 56.125 56.400 -0.055 0.000 0.887 96 E CB 0.193 29.799 29.700 -0.156 0.000 0.990 96 E HN 0.726 nan 8.360 nan 0.000 0.426 97 N N 3.103 121.891 118.700 0.147 0.000 2.725 97 N HA -0.237 4.503 4.740 0.000 0.000 0.251 97 N C 0.542 176.247 175.510 0.324 0.000 1.031 97 N CA 0.654 53.854 53.050 0.249 0.000 0.720 97 N CB -1.081 37.577 38.487 0.286 0.000 0.930 97 N HN 0.562 nan 8.380 nan 0.000 0.543 98 L N 0.800 122.109 121.223 0.143 0.000 2.012 98 L HA -0.161 4.179 4.340 0.000 0.000 0.210 98 L C 2.022 178.884 176.870 -0.013 0.000 1.073 98 L CA 2.120 56.974 54.840 0.024 0.000 0.748 98 L CB -0.252 41.784 42.059 -0.039 0.000 0.891 98 L HN 0.171 nan 8.230 nan 0.000 0.431 99 E N -0.257 119.956 120.200 0.021 0.000 2.058 99 E HA -0.200 4.150 4.350 0.000 0.000 0.194 99 E C 2.192 178.809 176.600 0.027 0.000 0.997 99 E CA 1.436 57.842 56.400 0.009 0.000 0.801 99 E CB -0.265 29.449 29.700 0.024 0.000 0.746 99 E HN 0.471 nan 8.360 nan 0.000 0.450 100 E N 0.089 120.354 120.200 0.109 0.000 2.077 100 E HA -0.158 4.192 4.350 0.000 0.000 0.193 100 E C 2.140 178.754 176.600 0.023 0.000 0.989 100 E CA 0.540 57.036 56.400 0.161 0.000 0.800 100 E CB -0.288 29.617 29.700 0.342 0.000 0.746 100 E HN 0.180 nan 8.360 nan 0.000 0.452 101 L N 1.383 122.502 121.223 -0.173 0.000 1.994 101 L HA -0.165 4.175 4.340 0.000 0.000 0.208 101 L C 2.298 178.943 176.870 -0.374 0.000 1.071 101 L CA 1.794 56.181 54.840 -0.754 0.000 0.745 101 L CB -0.300 41.107 42.059 -1.086 0.000 0.892 101 L HN -0.082 nan 8.230 nan 0.000 0.431 102 R N -1.013 119.345 120.500 -0.236 0.000 2.120 102 R HA -0.144 4.196 4.340 0.000 0.000 0.234 102 R C 2.562 178.839 176.300 -0.039 0.000 1.123 102 R CA 1.365 57.376 56.100 -0.149 0.000 0.975 102 R CB -0.580 29.637 30.300 -0.140 0.000 0.866 102 R HN 0.518 nan 8.270 nan 0.000 0.446 103 S N 0.742 116.424 115.700 -0.030 0.000 2.357 103 S HA -0.089 4.381 4.470 0.000 0.000 0.221 103 S C 1.878 176.499 174.600 0.035 0.000 1.031 103 S CA 0.817 59.025 58.200 0.014 0.000 0.982 103 S CB -0.135 63.080 63.200 0.026 0.000 0.853 103 S HN 0.240 nan 8.310 nan 0.000 0.458 104 L N 0.779 122.010 121.223 0.013 0.000 2.012 104 L HA 0.028 4.368 4.340 0.000 0.000 0.210 104 L C 1.988 178.890 176.870 0.053 0.000 1.073 104 L CA 2.096 56.954 54.840 0.029 0.000 0.748 104 L CB -1.017 41.040 42.059 -0.004 0.000 0.891 104 L HN 0.473 nan 8.230 nan 0.000 0.431 105 F N 0.277 120.162 119.950 -0.108 0.000 2.075 105 F HA -0.248 4.279 4.527 -0.000 0.000 0.297 105 F C 2.787 178.648 175.800 0.101 0.000 1.113 105 F CA 1.990 59.953 58.000 -0.062 0.000 1.218 105 F CB -0.639 38.230 39.000 -0.219 0.000 0.984 105 F HN 0.312 nan 8.300 nan 0.000 0.472 106 S N -1.118 114.712 115.700 0.215 0.000 2.442 106 S HA -0.164 4.306 4.470 0.000 0.000 0.236 106 S C 1.988 176.720 174.600 0.220 0.000 1.007 106 S CA 1.302 59.625 58.200 0.206 0.000 0.965 106 S CB -0.839 62.432 63.200 0.118 0.000 0.773 106 S HN 0.365 nan 8.310 nan 0.000 0.504 107 S N 1.861 117.624 115.700 0.106 0.000 2.428 107 S HA 0.391 4.861 4.470 0.000 0.000 0.230 107 S C 1.217 175.811 174.600 -0.011 0.000 1.014 107 S CA 0.495 58.726 58.200 0.051 0.000 0.957 107 S CB -0.487 62.732 63.200 0.030 0.000 0.784 107 S HN 0.845 nan 8.310 nan 0.000 0.499 108 A N 1.459 124.257 122.820 -0.038 0.000 2.310 108 A HA 0.448 4.768 4.320 0.000 0.000 0.260 108 A C 1.131 178.426 177.584 -0.481 0.000 1.112 108 A CA 0.135 52.055 52.037 -0.195 0.000 0.804 108 A CB 0.225 19.107 19.000 -0.198 0.000 1.081 108 A HN 0.389 nan 8.150 nan 0.000 0.499 109 S N -1.425 113.816 115.700 -0.765 0.000 2.603 109 S HA 0.448 4.918 4.470 0.000 0.000 0.232 109 S C 0.146 173.792 174.600 -1.590 0.000 1.016 109 S CA 0.517 57.942 58.200 -1.292 0.000 0.976 109 S CB -0.685 62.094 63.200 -0.701 0.000 0.921 109 S HN 2.090 nan 8.310 nan 0.000 0.516 110 S N 0.206 115.183 115.700 -1.206 0.000 2.597 110 S HA 0.629 5.099 4.470 0.000 0.000 0.274 110 S C -1.487 173.061 174.600 -0.088 0.000 1.132 110 S CA -1.023 56.804 58.200 -0.622 0.000 0.835 110 S CB 0.471 63.443 63.200 -0.380 0.000 1.092 110 S HN 0.956 nan 8.310 nan 0.000 0.457 111 Y N -0.503 119.825 120.300 0.046 0.000 2.562 111 Y HA 0.834 5.384 4.550 0.000 0.000 0.345 111 Y C -0.978 175.016 175.900 0.157 0.000 1.045 111 Y CA -0.823 57.349 58.100 0.120 0.000 1.028 111 Y CB 1.546 40.119 38.460 0.189 0.000 1.297 111 Y HN 0.960 nan 8.280 nan 0.000 0.463 112 Q N 3.512 123.442 119.800 0.217 0.000 2.263 112 Q HA 0.423 4.763 4.340 0.000 0.000 0.266 112 Q C -1.221 174.931 176.000 0.253 0.000 1.002 112 Q CA -0.829 55.045 55.803 0.118 0.000 0.790 112 Q CB 1.876 30.637 28.738 0.038 0.000 1.272 112 Q HN 0.981 nan 8.270 nan 0.000 0.435 113 R N 2.373 123.018 120.500 0.241 0.000 2.694 113 R HA 0.441 4.781 4.340 0.000 0.000 0.268 113 R C -0.092 176.287 176.300 0.131 0.000 1.061 113 R CA 0.087 56.275 56.100 0.145 0.000 1.133 113 R CB 0.659 30.991 30.300 0.053 0.000 1.020 113 R HN 0.615 nan 8.270 nan 0.000 0.475 114 I N 0.687 121.320 120.570 0.104 0.000 2.644 114 I HA 0.083 4.253 4.170 0.000 0.000 0.291 114 I C -0.884 175.095 176.117 -0.230 0.000 1.180 114 I CA -0.645 60.662 61.300 0.010 0.000 1.040 114 I CB 2.149 40.147 38.000 -0.003 0.000 1.255 114 I HN 0.578 nan 8.210 nan 0.000 0.422 115 Q N 5.989 125.502 119.800 -0.478 0.000 2.313 115 Q HA 0.291 4.631 4.340 0.000 0.000 0.266 115 Q C -0.368 175.193 176.000 -0.731 0.000 0.989 115 Q CA 0.126 55.323 55.803 -1.010 0.000 0.890 115 Q CB 1.338 29.525 28.738 -0.918 0.000 1.200 115 Q HN 0.815 nan 8.270 nan 0.000 0.396 116 I N 2.916 123.008 120.570 -0.797 0.000 2.899 116 I HA 0.078 4.248 4.170 0.000 0.000 0.257 116 I C -0.017 175.555 176.117 -0.909 0.000 1.115 116 I CA 0.206 60.773 61.300 -1.222 0.000 1.451 116 I CB 0.430 37.727 38.000 -1.171 0.000 1.251 116 I HN 0.520 nan 8.210 nan 0.000 0.456 117 F N 3.244 123.107 119.950 -0.145 0.000 2.445 117 F HA 0.369 4.896 4.527 0.000 0.000 0.348 117 F C -2.277 173.532 175.800 0.015 0.000 1.125 117 F CA -2.468 55.498 58.000 -0.057 0.000 0.983 117 F CB 1.227 40.291 39.000 0.107 0.000 1.198 117 F HN -0.180 nan 8.300 nan 0.000 0.436 118 P HA 0.018 nan 4.420 nan 0.000 0.271 118 P C -0.091 177.150 177.300 -0.097 0.000 1.216 118 P CA -0.080 63.044 63.100 0.041 0.000 0.776 118 P CB 1.324 33.014 31.700 -0.016 0.000 0.881 119 D N 1.447 121.765 120.400 -0.135 0.000 2.190 119 D HA -0.153 4.487 4.640 0.000 0.000 0.200 119 D C 1.900 177.987 176.300 -0.356 0.000 0.992 119 D CA 2.153 55.872 54.000 -0.468 0.000 0.854 119 D CB -0.808 39.446 40.800 -0.911 0.000 0.936 119 D HN 0.520 nan 8.370 nan 0.000 0.462 120 T N -0.589 113.840 114.554 -0.208 0.000 2.803 120 T HA -0.192 4.158 4.350 0.000 0.000 0.269 120 T C 2.027 176.622 174.700 -0.174 0.000 1.052 120 T CA 0.544 62.574 62.100 -0.116 0.000 1.136 120 T CB -0.420 68.408 68.868 -0.067 0.000 0.864 120 T HN 0.058 nan 8.240 nan 0.000 0.467 121 I N 0.472 120.825 120.570 -0.362 0.000 2.423 121 I HA 0.123 4.293 4.170 0.000 0.000 0.254 121 I C 0.381 176.199 176.117 -0.499 0.000 1.151 121 I CA -0.668 60.338 61.300 -0.489 0.000 1.421 121 I CB -0.551 37.025 38.000 -0.707 0.000 1.079 121 I HN 0.372 nan 8.210 nan 0.000 0.431 122 W N 1.114 122.363 121.300 -0.085 0.000 2.184 122 W HA 0.212 4.872 4.660 0.000 0.000 0.338 122 W C 1.264 177.759 176.519 -0.040 0.000 1.257 122 W CA -0.624 56.679 57.345 -0.071 0.000 1.243 122 W CB 0.026 29.463 29.460 -0.037 0.000 1.122 122 W HN -0.083 nan 8.180 nan 0.000 0.585 123 N N 1.457 120.271 118.700 0.191 0.000 2.275 123 N HA 0.104 4.845 4.740 0.000 0.000 0.236 123 N C -0.714 174.793 175.510 -0.004 0.000 1.154 123 N CA 0.168 53.257 53.050 0.066 0.000 0.866 123 N CB 0.605 39.108 38.487 0.027 0.000 1.093 123 N HN 0.258 nan 8.380 nan 0.000 0.515 124 V N -3.614 116.300 119.914 -0.001 0.000 3.167 124 V HA 0.546 4.666 4.120 0.000 0.000 0.310 124 V C 0.439 176.466 176.094 -0.112 0.000 1.207 124 V CA -1.073 61.126 62.300 -0.170 0.000 1.059 124 V CB 1.397 32.919 31.823 -0.502 0.000 1.079 124 V HN -0.076 nan 8.190 nan 0.000 0.446 125 S N 0.109 115.679 115.700 -0.217 0.000 2.572 125 S HA 0.386 4.856 4.470 0.000 0.000 0.279 125 S C 0.001 174.436 174.600 -0.275 0.000 1.341 125 S CA 0.658 58.676 58.200 -0.304 0.000 1.043 125 S CB 0.121 63.132 63.200 -0.314 0.000 0.887 125 S HN 1.416 nan 8.310 nan 0.000 0.516 126 Y N 0.661 120.845 120.300 -0.194 0.000 2.610 126 Y HA 0.387 4.937 4.550 -0.000 0.000 0.254 126 Y C 1.073 176.838 175.900 -0.225 0.000 1.110 126 Y CA -0.017 57.932 58.100 -0.251 0.000 1.238 126 Y CB -0.662 37.653 38.460 -0.242 0.000 1.322 126 Y HN 0.526 nan 8.280 nan 0.000 0.547 127 S N 0.016 115.497 115.700 -0.366 0.000 2.583 127 S HA 0.443 4.913 4.470 0.000 0.000 0.239 127 S C 1.054 175.534 174.600 -0.201 0.000 0.966 127 S CA -0.023 58.070 58.200 -0.179 0.000 0.973 127 S CB -0.491 62.579 63.200 -0.217 0.000 0.794 127 S HN 0.541 nan 8.310 nan 0.000 0.463 128 G N 1.906 110.519 108.800 -0.311 0.000 2.474 128 G HA2 0.391 4.351 3.960 0.000 0.000 0.233 128 G HA3 0.391 4.351 3.960 0.000 0.000 0.233 128 G C 0.135 174.825 174.900 -0.349 0.000 1.278 128 G CA 0.538 45.355 45.100 -0.470 0.000 0.861 128 G HN 0.648 nan 8.290 nan 0.000 0.567 129 T N -2.345 112.050 114.554 -0.265 0.000 2.696 129 T HA 0.771 5.121 4.350 0.000 0.000 0.291 129 T C -0.375 174.404 174.700 0.132 0.000 1.095 129 T CA -0.276 61.847 62.100 0.038 0.000 1.026 129 T CB 1.984 70.900 68.868 0.082 0.000 1.390 129 T HN 1.280 nan 8.240 nan 0.000 0.513 130 S N -1.051 114.835 115.700 0.310 0.000 2.547 130 S HA 0.494 4.964 4.470 0.000 0.000 0.270 130 S C 0.944 175.676 174.600 0.220 0.000 1.150 130 S CA 0.059 58.461 58.200 0.338 0.000 0.850 130 S CB 1.412 65.029 63.200 0.694 0.000 1.118 130 S HN 1.303 nan 8.310 nan 0.000 0.461 131 S N 2.402 118.191 115.700 0.149 0.000 2.453 131 S HA 0.061 4.531 4.470 0.000 0.000 0.231 131 S C 1.824 176.464 174.600 0.067 0.000 1.005 131 S CA 0.774 59.024 58.200 0.082 0.000 0.949 131 S CB -0.553 62.676 63.200 0.048 0.000 0.774 131 S HN 1.086 nan 8.310 nan 0.000 0.510 132 A N 0.026 122.898 122.820 0.087 0.000 2.119 132 A HA 0.151 4.471 4.320 0.000 0.000 0.217 132 A C 1.394 179.000 177.584 0.036 0.000 1.153 132 A CA 0.668 52.720 52.037 0.026 0.000 0.692 132 A CB -0.757 18.210 19.000 -0.054 0.000 0.799 132 A HN 0.643 nan 8.150 nan 0.000 0.458 133 c N 0.302 118.953 118.600 0.085 0.000 2.641 133 c HA 0.490 5.060 4.570 0.000 0.000 0.294 133 c C 0.998 175.102 174.090 0.022 0.000 1.496 133 c CA -0.122 56.210 56.329 0.005 0.000 1.672 133 c CB -1.694 40.793 42.510 -0.038 0.000 2.763 133 c HN 0.550 nan 8.230 nan 0.000 0.545 134 S N 2.340 118.051 115.700 0.019 0.000 3.641 134 S HA -0.179 4.291 4.470 0.000 0.000 0.346 134 S C 0.216 174.844 174.600 0.047 0.000 1.074 134 S CA 1.125 59.338 58.200 0.022 0.000 1.026 134 S CB -1.055 62.150 63.200 0.008 0.000 0.908 134 S HN 0.865 nan 8.310 nan 0.000 0.479 135 D N -1.058 119.382 120.400 0.066 0.000 2.882 135 D HA -0.164 4.476 4.640 0.000 0.000 0.229 135 D C 0.204 176.562 176.300 0.097 0.000 1.167 135 D CA 1.677 55.722 54.000 0.074 0.000 0.759 135 D CB -1.245 39.582 40.800 0.045 0.000 1.088 135 D HN 0.642 nan 8.370 nan 0.000 0.425 136 S N -1.963 113.818 115.700 0.135 0.000 3.605 136 S HA 0.835 5.305 4.470 0.000 0.000 0.301 136 S C -1.440 173.356 174.600 0.327 0.000 1.083 136 S CA -0.601 57.708 58.200 0.182 0.000 1.109 136 S CB 1.682 64.962 63.200 0.133 0.000 1.364 136 S HN 0.086 nan 8.310 nan 0.000 0.758 137 F N -0.323 119.677 119.950 0.083 0.000 2.817 137 F HA 0.553 5.080 4.527 0.000 0.000 0.317 137 F C -1.739 174.112 175.800 0.084 0.000 1.168 137 F CA -1.135 56.910 58.000 0.075 0.000 0.911 137 F CB 0.508 39.657 39.000 0.248 0.000 1.337 137 F HN 0.619 nan 8.300 nan 0.000 0.464 138 Y N 3.061 123.148 120.300 -0.356 0.000 2.597 138 Y HA 0.199 4.749 4.550 -0.000 0.000 0.336 138 Y C 1.432 177.488 175.900 0.259 0.000 1.216 138 Y CA -0.019 58.016 58.100 -0.109 0.000 1.463 138 Y CB 0.367 38.677 38.460 -0.250 0.000 1.303 138 Y HN 0.255 nan 8.280 nan 0.000 0.576 139 R N 0.331 121.026 120.500 0.324 0.000 2.297 139 R HA 0.043 4.383 4.340 0.000 0.000 0.197 139 R C 1.192 177.578 176.300 0.144 0.000 0.943 139 R CA 0.334 56.550 56.100 0.195 0.000 1.038 139 R CB -0.402 29.855 30.300 -0.073 0.000 0.957 139 R HN 0.517 nan 8.270 nan 0.000 0.484 140 S N 0.158 116.028 115.700 0.284 0.000 2.503 140 S HA 0.266 4.736 4.470 0.000 0.000 0.217 140 S C 0.760 175.647 174.600 0.480 0.000 0.999 140 S CA 0.454 58.802 58.200 0.247 0.000 0.914 140 S CB 0.266 63.512 63.200 0.076 0.000 0.782 140 S HN 0.161 nan 8.310 nan 0.000 0.520 141 M N 0.338 120.331 119.600 0.656 0.000 2.664 141 M HA 0.527 5.007 4.480 0.000 0.000 0.279 141 M C -1.148 175.613 176.300 0.768 0.000 1.275 141 M CA -0.830 54.882 55.300 0.687 0.000 0.829 141 M CB 1.541 34.461 32.600 0.534 0.000 1.727 141 M HN -0.284 nan 8.290 nan 0.000 0.459 142 R N 0.875 121.669 120.500 0.490 0.000 2.480 142 R HA 0.294 4.634 4.340 0.000 0.000 0.306 142 R C -1.608 174.803 176.300 0.185 0.000 0.958 142 R CA -0.367 55.876 56.100 0.239 0.000 0.861 142 R CB 1.617 31.845 30.300 -0.120 0.000 1.171 142 R HN 0.757 nan 8.270 nan 0.000 0.445 143 W N 6.824 128.012 121.300 -0.187 0.000 2.430 143 W HA 0.186 4.846 4.660 -0.000 0.000 0.380 143 W C -0.664 175.705 176.519 -0.249 0.000 1.045 143 W CA -1.061 56.086 57.345 -0.330 0.000 1.547 143 W CB -0.233 28.718 29.460 -0.849 0.000 1.554 143 W HN 0.440 nan 8.180 nan 0.000 0.378 144 L N 6.856 128.182 121.223 0.172 0.000 2.410 144 L HA 0.240 4.580 4.340 0.000 0.000 0.273 144 L C 1.077 178.080 176.870 0.221 0.000 1.144 144 L CA 0.331 55.174 54.840 0.005 0.000 0.863 144 L CB 0.232 42.183 42.059 -0.180 0.000 1.140 144 L HN 0.323 nan 8.230 nan 0.000 0.463 145 T N -0.881 113.656 114.554 -0.029 0.000 2.841 145 T HA 0.284 4.634 4.350 0.000 0.000 0.296 145 T C -0.582 174.047 174.700 -0.118 0.000 1.166 145 T CA -1.039 61.028 62.100 -0.054 0.000 1.007 145 T CB 1.847 70.505 68.868 -0.349 0.000 1.253 145 T HN 0.523 nan 8.240 nan 0.000 0.511 146 Q N 1.299 121.091 119.800 -0.013 0.000 2.395 146 Q HA 0.182 4.522 4.340 0.000 0.000 0.271 146 Q C -0.923 175.003 176.000 -0.123 0.000 1.026 146 Q CA 0.195 55.981 55.803 -0.028 0.000 0.900 146 Q CB 0.651 29.432 28.738 0.072 0.000 1.266 146 Q HN 0.843 nan 8.270 nan 0.000 0.430 147 K N 3.267 123.598 120.400 -0.115 0.000 2.502 147 K HA 0.224 4.544 4.320 0.000 0.000 0.254 147 K C -0.926 175.634 176.600 -0.068 0.000 0.947 147 K CA -0.415 55.805 56.287 -0.110 0.000 0.834 147 K CB 0.547 32.974 32.500 -0.121 0.000 1.112 147 K HN 0.781 nan 8.250 nan 0.000 0.427 148 N N 3.792 122.455 118.700 -0.062 0.000 2.816 148 N HA -0.182 4.558 4.740 0.000 0.000 0.247 148 N C -1.011 174.484 175.510 -0.025 0.000 1.100 148 N CA 0.955 53.980 53.050 -0.041 0.000 0.687 148 N CB -1.445 37.023 38.487 -0.032 0.000 1.003 148 N HN 0.956 nan 8.380 nan 0.000 0.554 149 N N -2.594 116.090 118.700 -0.027 0.000 2.714 149 N HA -0.221 4.519 4.740 0.000 0.000 0.250 149 N C -0.149 175.372 175.510 0.018 0.000 1.117 149 N CA 1.501 54.546 53.050 -0.009 0.000 0.719 149 N CB -1.124 37.356 38.487 -0.011 0.000 1.081 149 N HN 0.780 nan 8.380 nan 0.000 0.557 150 A N -0.052 122.784 122.820 0.026 0.000 2.449 150 A HA 0.680 5.000 4.320 0.000 0.000 0.302 150 A C -1.255 176.391 177.584 0.103 0.000 1.048 150 A CA -0.561 51.511 52.037 0.059 0.000 0.708 150 A CB 1.605 20.623 19.000 0.029 0.000 1.274 150 A HN 0.280 nan 8.150 nan 0.000 0.410 151 Y N 3.045 123.358 120.300 0.021 0.000 2.544 151 Y HA 0.410 4.960 4.550 -0.000 0.000 0.347 151 Y C -2.698 173.229 175.900 0.045 0.000 1.089 151 Y CA -1.835 56.289 58.100 0.040 0.000 1.230 151 Y CB 1.162 39.662 38.460 0.067 0.000 1.101 151 Y HN 0.571 nan 8.280 nan 0.000 0.641 152 P HA 0.062 nan 4.420 nan 0.000 0.271 152 P C -0.611 176.839 177.300 0.249 0.000 1.244 152 P CA -0.135 63.065 63.100 0.167 0.000 0.793 152 P CB 0.902 32.648 31.700 0.076 0.000 0.984 153 I N 1.276 121.951 120.570 0.174 0.000 2.598 153 I HA -0.004 4.166 4.170 0.000 0.000 0.284 153 I C 0.808 177.020 176.117 0.158 0.000 1.140 153 I CA 0.692 62.095 61.300 0.171 0.000 1.420 153 I CB -0.357 37.700 38.000 0.095 0.000 1.387 153 I HN 0.130 nan 8.210 nan 0.000 0.553 154 Q N 5.471 125.395 119.800 0.207 0.000 2.257 154 Q HA 0.388 4.728 4.340 0.000 0.000 0.255 154 Q C -0.727 175.355 176.000 0.136 0.000 0.920 154 Q CA -0.346 55.575 55.803 0.197 0.000 0.927 154 Q CB 2.092 31.009 28.738 0.299 0.000 1.229 154 Q HN 0.500 nan 8.270 nan 0.000 0.433 155 D N 1.337 121.775 120.400 0.063 0.000 2.375 155 D HA 0.480 5.120 4.640 0.000 0.000 0.241 155 D C -1.556 174.685 176.300 -0.098 0.000 1.361 155 D CA -0.184 53.816 54.000 -0.001 0.000 0.995 155 D CB 1.050 41.851 40.800 0.001 0.000 1.312 155 D HN 0.529 nan 8.370 nan 0.000 0.576 156 A N 3.170 125.872 122.820 -0.198 0.000 2.322 156 A HA 0.819 5.139 4.320 0.000 0.000 0.327 156 A C -0.479 177.048 177.584 -0.096 0.000 1.134 156 A CA -0.553 51.267 52.037 -0.362 0.000 0.831 156 A CB 1.708 20.080 19.000 -1.046 0.000 1.288 156 A HN 0.506 nan 8.150 nan 0.000 0.472 157 Q N -0.842 119.026 119.800 0.113 0.000 2.421 157 Q HA 0.583 4.923 4.340 0.000 0.000 0.280 157 Q C -2.231 174.007 176.000 0.397 0.000 1.085 157 Q CA -0.551 55.400 55.803 0.247 0.000 0.807 157 Q CB 2.856 31.640 28.738 0.076 0.000 1.405 157 Q HN 0.716 nan 8.270 nan 0.000 0.419 158 Y N -0.140 120.207 120.300 0.079 0.000 2.436 158 Y HA 0.375 4.925 4.550 0.000 0.000 0.327 158 Y C -1.599 174.233 175.900 -0.114 0.000 1.138 158 Y CA -0.289 57.754 58.100 -0.096 0.000 1.042 158 Y CB 2.086 40.311 38.460 -0.392 0.000 1.302 158 Y HN 0.507 nan 8.280 nan 0.000 0.439 159 T N 5.670 119.704 114.554 -0.866 0.000 2.792 159 T HA 0.186 4.536 4.350 0.000 0.000 0.280 159 T C -0.789 173.430 174.700 -0.801 0.000 0.990 159 T CA -0.762 60.970 62.100 -0.612 0.000 0.960 159 T CB 0.521 69.190 68.868 -0.332 0.000 0.939 159 T HN 0.568 nan 8.240 nan 0.000 0.439 160 N N 3.428 121.869 118.700 -0.432 0.000 2.416 160 N HA 0.049 4.789 4.740 0.000 0.000 0.271 160 N C 0.144 175.562 175.510 -0.153 0.000 1.245 160 N CA 0.096 53.020 53.050 -0.211 0.000 0.940 160 N CB 0.126 38.604 38.487 -0.014 0.000 1.175 160 N HN 0.448 nan 8.380 nan 0.000 0.483 161 N N 2.742 121.353 118.700 -0.149 0.000 2.200 161 N HA 0.120 4.860 4.740 0.000 0.000 0.224 161 N C 0.516 176.005 175.510 -0.034 0.000 1.179 161 N CA -0.196 52.801 53.050 -0.089 0.000 0.877 161 N CB 0.517 38.939 38.487 -0.108 0.000 1.072 161 N HN 0.382 nan 8.380 nan 0.000 0.519 162 R N 0.273 120.770 120.500 -0.004 0.000 2.313 162 R HA 0.099 4.439 4.340 0.000 0.000 0.199 162 R C 0.944 177.256 176.300 0.019 0.000 0.958 162 R CA 0.247 56.360 56.100 0.022 0.000 1.047 162 R CB -0.386 29.947 30.300 0.055 0.000 0.955 162 R HN 0.276 nan 8.270 nan 0.000 0.481 163 G N 1.460 110.267 108.800 0.012 0.000 2.168 163 G HA2 -0.320 3.640 3.960 0.000 0.000 0.257 163 G HA3 -0.320 3.640 3.960 0.000 0.000 0.257 163 G C 0.019 174.934 174.900 0.025 0.000 0.997 163 G CA 0.756 45.863 45.100 0.013 0.000 0.708 163 G HN 0.324 nan 8.290 nan 0.000 0.520 164 K N -0.431 119.993 120.400 0.040 0.000 2.527 164 K HA 0.484 4.804 4.320 0.000 0.000 0.260 164 K C -0.266 176.384 176.600 0.083 0.000 0.937 164 K CA -0.673 55.647 56.287 0.054 0.000 0.826 164 K CB 1.710 34.239 32.500 0.049 0.000 1.359 164 K HN 0.080 nan 8.250 nan 0.000 0.434 165 S N 1.683 117.440 115.700 0.095 0.000 2.560 165 S HA 0.225 4.695 4.470 0.000 0.000 0.284 165 S C 0.106 174.807 174.600 0.168 0.000 1.327 165 S CA -0.101 58.179 58.200 0.134 0.000 1.055 165 S CB 0.074 63.354 63.200 0.134 0.000 0.868 165 S HN 0.297 nan 8.310 nan 0.000 0.506 166 I N 3.348 124.051 120.570 0.222 0.000 2.389 166 I HA 0.269 4.439 4.170 0.000 0.000 0.288 166 I C -0.599 175.735 176.117 0.361 0.000 0.999 166 I CA -0.821 60.634 61.300 0.259 0.000 1.129 166 I CB 1.503 39.647 38.000 0.240 0.000 1.288 166 I HN 0.391 nan 8.210 nan 0.000 0.444 167 L N 9.027 130.441 121.223 0.319 0.000 2.313 167 L HA 0.478 4.818 4.340 0.000 0.000 0.282 167 L C -0.760 176.320 176.870 0.349 0.000 1.092 167 L CA 0.323 55.348 54.840 0.309 0.000 0.831 167 L CB 0.074 42.280 42.059 0.246 0.000 1.159 167 L HN 0.430 nan 8.230 nan 0.000 0.442 168 F N 3.655 123.755 119.950 0.251 0.000 2.593 168 F HA 0.911 5.438 4.527 0.000 0.000 0.320 168 F C -0.846 175.137 175.800 0.306 0.000 1.060 168 F CA -1.224 56.905 58.000 0.215 0.000 0.940 168 F CB 1.405 40.520 39.000 0.192 0.000 1.268 168 F HN 0.334 nan 8.300 nan 0.000 0.475 169 M N 1.922 121.758 119.600 0.393 0.000 2.690 169 M HA 0.641 5.121 4.480 0.000 0.000 0.302 169 M C -1.363 175.310 176.300 0.622 0.000 1.234 169 M CA -0.661 54.795 55.300 0.260 0.000 0.853 169 M CB 2.100 34.501 32.600 -0.331 0.000 1.748 169 M HN 0.953 nan 8.290 nan 0.000 0.469 170 W N -0.920 120.577 121.300 0.328 0.000 2.982 170 W HA 0.842 5.502 4.660 0.000 0.000 0.344 170 W C -1.434 175.239 176.519 0.257 0.000 1.215 170 W CA -1.040 56.475 57.345 0.284 0.000 1.182 170 W CB 0.433 30.041 29.460 0.246 0.000 1.437 170 W HN 0.896 nan 8.180 nan 0.000 0.570 171 G N 1.027 109.998 108.800 0.285 0.000 2.695 171 G HA2 0.718 4.678 3.960 0.000 0.000 0.290 171 G HA3 0.718 4.678 3.960 0.000 0.000 0.290 171 G C -2.319 172.544 174.900 -0.061 0.000 1.410 171 G CA -1.098 43.989 45.100 -0.021 0.000 0.844 171 G HN 0.557 nan 8.290 nan 0.000 0.478 172 I N 1.490 121.938 120.570 -0.204 0.000 2.439 172 I HA 0.269 4.439 4.170 0.000 0.000 0.285 172 I C -0.482 175.373 176.117 -0.437 0.000 1.021 172 I CA -1.109 60.017 61.300 -0.290 0.000 1.091 172 I CB 1.295 39.144 38.000 -0.253 0.000 1.242 172 I HN 0.533 nan 8.210 nan 0.000 0.439 173 N N 5.766 124.204 118.700 -0.437 0.000 2.514 173 N HA 0.162 4.902 4.740 0.000 0.000 0.277 173 N C -0.683 174.586 175.510 -0.400 0.000 1.126 173 N CA 0.216 53.049 53.050 -0.363 0.000 0.978 173 N CB 0.602 38.978 38.487 -0.185 0.000 1.106 173 N HN 0.340 nan 8.380 nan 0.000 0.461 174 H N 3.571 122.652 119.070 0.018 0.000 2.645 174 H HA 0.328 4.884 4.556 0.000 0.000 0.257 174 H C -2.252 173.158 175.328 0.136 0.000 1.269 174 H CA -1.596 54.490 56.048 0.064 0.000 1.409 174 H CB 0.760 30.550 29.762 0.047 0.000 1.434 174 H HN 0.530 nan 8.280 nan 0.000 0.505 175 P HA -0.030 nan 4.420 nan 0.000 0.268 175 P C -1.624 175.801 177.300 0.209 0.000 1.208 175 P CA -0.922 62.334 63.100 0.259 0.000 0.777 175 P CB 0.925 32.779 31.700 0.257 0.000 0.875 176 P HA -0.019 nan 4.420 nan 0.000 0.236 176 P C -0.007 177.350 177.300 0.096 0.000 1.177 176 P CA 1.060 64.248 63.100 0.147 0.000 0.773 176 P CB 0.285 32.091 31.700 0.177 0.000 0.878 177 T N -4.938 109.677 114.554 0.101 0.000 2.843 177 T HA 0.295 4.645 4.350 0.000 0.000 0.302 177 T C 0.410 175.156 174.700 0.078 0.000 1.232 177 T CA -0.630 61.512 62.100 0.071 0.000 1.009 177 T CB 1.456 70.356 68.868 0.053 0.000 1.254 177 T HN -0.310 nan 8.240 nan 0.000 0.504 178 D N 1.014 121.449 120.400 0.058 0.000 2.178 178 D HA -0.086 4.554 4.640 0.000 0.000 0.202 178 D C 2.264 178.595 176.300 0.053 0.000 0.974 178 D CA 2.090 56.124 54.000 0.057 0.000 0.841 178 D CB -0.118 40.706 40.800 0.041 0.000 0.953 178 D HN 0.851 nan 8.370 nan 0.000 0.478 179 T N -0.929 113.649 114.554 0.041 0.000 2.737 179 T HA -0.089 4.261 4.350 0.000 0.000 0.265 179 T C 2.287 177.004 174.700 0.028 0.000 1.038 179 T CA 0.760 62.877 62.100 0.028 0.000 1.144 179 T CB -0.748 68.132 68.868 0.019 0.000 0.866 179 T HN -0.075 nan 8.240 nan 0.000 0.434 180 V N 2.155 122.096 119.914 0.045 0.000 2.407 180 V HA -0.181 3.939 4.120 0.000 0.000 0.248 180 V C 2.944 179.070 176.094 0.053 0.000 1.055 180 V CA 2.148 64.474 62.300 0.043 0.000 1.049 180 V CB -1.013 30.863 31.823 0.088 0.000 0.662 180 V HN 0.488 nan 8.190 nan 0.000 0.455 181 Q N 1.270 121.138 119.800 0.114 0.000 2.002 181 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 181 Q C 2.327 178.415 176.000 0.147 0.000 0.988 181 Q CA 3.120 59.043 55.803 0.201 0.000 0.843 181 Q CB -0.837 28.006 28.738 0.176 0.000 0.908 181 Q HN 0.756 nan 8.270 nan 0.000 0.420 182 T N -1.095 113.506 114.554 0.077 0.000 2.788 182 T HA -0.151 4.199 4.350 0.000 0.000 0.268 182 T C 1.799 176.494 174.700 -0.008 0.000 1.044 182 T CA 1.294 63.421 62.100 0.044 0.000 1.139 182 T CB -0.662 68.224 68.868 0.029 0.000 0.867 182 T HN 0.320 nan 8.240 nan 0.000 0.454 183 N N 1.304 119.983 118.700 -0.035 0.000 2.149 183 N HA -0.038 4.702 4.740 0.000 0.000 0.188 183 N C 1.752 177.157 175.510 -0.175 0.000 1.019 183 N CA 1.242 54.243 53.050 -0.083 0.000 0.857 183 N CB -0.273 38.171 38.487 -0.072 0.000 0.997 183 N HN 0.505 nan 8.380 nan 0.000 0.426 184 L N -1.570 119.469 121.223 -0.308 0.000 2.357 184 L HA 0.031 4.371 4.340 0.000 0.000 0.211 184 L C 0.888 177.335 176.870 -0.705 0.000 1.075 184 L CA 0.459 54.911 54.840 -0.647 0.000 0.830 184 L CB -0.063 41.349 42.059 -1.077 0.000 0.996 184 L HN 0.096 nan 8.230 nan 0.000 0.467 185 Y N -1.943 118.369 120.300 0.020 0.000 2.500 185 Y HA 0.196 4.746 4.550 -0.000 0.000 0.246 185 Y C 1.271 177.136 175.900 -0.058 0.000 1.146 185 Y CA 0.073 58.133 58.100 -0.067 0.000 1.230 185 Y CB 0.612 38.912 38.460 -0.267 0.000 1.214 185 Y HN -0.008 nan 8.280 nan 0.000 0.526 186 T N -0.031 114.567 114.554 0.074 0.000 8.650 186 T HA -0.250 4.100 4.350 0.000 0.000 0.321 186 T C 0.226 174.954 174.700 0.047 0.000 2.013 186 T CA 1.681 63.817 62.100 0.059 0.000 3.192 186 T CB -1.043 67.879 68.868 0.090 0.000 2.061 186 T HN 0.629 nan 8.240 nan 0.000 1.035 187 R N 0.125 120.655 120.500 0.050 0.000 2.740 187 R HA 0.707 5.047 4.340 0.000 0.000 0.273 187 R C 0.800 177.123 176.300 0.039 0.000 0.998 187 R CA -0.271 55.846 56.100 0.028 0.000 0.900 187 R CB 0.890 31.189 30.300 -0.002 0.000 1.223 187 R HN 0.164 nan 8.270 nan 0.000 0.466 188 T N -3.627 110.944 114.554 0.028 0.000 3.057 188 T HA 0.019 4.370 4.350 0.000 0.000 0.254 188 T C 0.110 174.814 174.700 0.008 0.000 1.094 188 T CA 0.521 62.641 62.100 0.032 0.000 1.088 188 T CB -0.054 68.834 68.868 0.034 0.000 0.934 188 T HN 0.594 nan 8.240 nan 0.000 0.497 189 D N 2.516 122.911 120.400 -0.008 0.000 2.462 189 D HA 0.371 5.011 4.640 0.000 0.000 0.249 189 D C -0.055 176.218 176.300 -0.045 0.000 1.117 189 D CA -0.318 53.671 54.000 -0.018 0.000 0.900 189 D CB 0.975 41.770 40.800 -0.007 0.000 1.039 189 D HN 0.431 nan 8.370 nan 0.000 0.516 190 T N -0.275 114.234 114.554 -0.075 0.000 2.949 190 T HA 0.780 5.130 4.350 0.000 0.000 0.287 190 T C -0.169 174.484 174.700 -0.078 0.000 1.034 190 T CA -0.639 61.392 62.100 -0.115 0.000 1.018 190 T CB 1.881 70.610 68.868 -0.231 0.000 1.135 190 T HN 0.087 nan 8.240 nan 0.000 0.532 191 T N 1.647 116.158 114.554 -0.072 0.000 3.011 191 T HA 0.544 4.894 4.350 0.000 0.000 0.303 191 T C -0.869 173.821 174.700 -0.016 0.000 0.997 191 T CA -0.547 61.535 62.100 -0.030 0.000 1.007 191 T CB 1.609 70.465 68.868 -0.021 0.000 1.017 191 T HN 0.814 nan 8.240 nan 0.000 0.443 192 T N 2.255 116.828 114.554 0.032 0.000 2.856 192 T HA 0.721 5.071 4.350 0.000 0.000 0.283 192 T C -0.524 174.255 174.700 0.132 0.000 1.008 192 T CA -0.646 61.493 62.100 0.065 0.000 0.997 192 T CB 1.673 70.576 68.868 0.059 0.000 0.992 192 T HN 0.497 nan 8.240 nan 0.000 0.454 193 S N 1.806 117.549 115.700 0.071 0.000 2.571 193 S HA 0.683 5.153 4.470 0.000 0.000 0.284 193 S C -1.279 173.311 174.600 -0.017 0.000 1.128 193 S CA -0.566 57.661 58.200 0.045 0.000 0.970 193 S CB 0.891 64.091 63.200 0.001 0.000 1.039 193 S HN 0.459 nan 8.310 nan 0.000 0.485 194 V N 4.609 124.494 119.914 -0.048 0.000 2.407 194 V HA 0.750 4.870 4.120 0.000 0.000 0.291 194 V C 0.046 176.078 176.094 -0.104 0.000 1.018 194 V CA -0.376 61.794 62.300 -0.218 0.000 0.842 194 V CB 1.314 32.700 31.823 -0.728 0.000 0.996 194 V HN 1.039 nan 8.190 nan 0.000 0.426 195 T N 0.906 115.425 114.554 -0.058 0.000 2.883 195 T HA 0.901 5.251 4.350 0.000 0.000 0.301 195 T C -0.329 174.380 174.700 0.015 0.000 1.158 195 T CA -0.022 62.074 62.100 -0.007 0.000 1.007 195 T CB 2.502 71.365 68.868 -0.008 0.000 1.186 195 T HN 0.825 nan 8.240 nan 0.000 0.499 196 T N -0.913 113.664 114.554 0.038 0.000 2.598 196 T HA 0.545 4.895 4.350 0.000 0.000 0.289 196 T C 0.367 175.087 174.700 0.034 0.000 1.056 196 T CA -0.557 61.569 62.100 0.042 0.000 1.088 196 T CB 0.882 69.803 68.868 0.090 0.000 1.519 196 T HN 0.459 nan 8.240 nan 0.000 0.488 197 E N 0.557 120.778 120.200 0.035 0.000 2.274 197 E HA 0.061 4.411 4.350 0.000 0.000 0.194 197 E C 1.102 177.722 176.600 0.032 0.000 0.996 197 E CA 1.142 57.558 56.400 0.026 0.000 0.840 197 E CB -0.043 29.670 29.700 0.022 0.000 0.772 197 E HN 0.521 nan 8.360 nan 0.000 0.491 198 D N -0.283 120.147 120.400 0.049 0.000 2.652 198 D HA 0.102 4.742 4.640 0.000 0.000 0.261 198 D C 1.102 177.431 176.300 0.048 0.000 1.024 198 D CA 0.120 54.150 54.000 0.049 0.000 0.958 198 D CB 0.061 40.899 40.800 0.063 0.000 1.113 198 D HN 0.219 nan 8.370 nan 0.000 0.471 199 I N -0.626 119.985 120.570 0.069 0.000 2.713 199 I HA 0.472 4.642 4.170 0.000 0.000 0.300 199 I C -0.355 175.786 176.117 0.040 0.000 1.009 199 I CA -0.570 60.769 61.300 0.065 0.000 1.305 199 I CB 0.937 39.005 38.000 0.113 0.000 1.430 199 I HN -0.239 nan 8.210 nan 0.000 0.546 200 N N 3.540 122.250 118.700 0.017 0.000 2.751 200 N HA 0.307 5.047 4.740 0.000 0.000 0.234 200 N C -1.513 173.964 175.510 -0.054 0.000 1.403 200 N CA -0.574 52.467 53.050 -0.014 0.000 0.747 200 N CB 0.858 39.334 38.487 -0.020 0.000 1.326 200 N HN 0.603 nan 8.380 nan 0.000 0.532 201 R N 0.624 121.090 120.500 -0.056 0.000 2.532 201 R HA 0.622 4.962 4.340 0.000 0.000 0.295 201 R C -0.361 175.755 176.300 -0.307 0.000 0.968 201 R CA -0.563 55.422 56.100 -0.192 0.000 0.916 201 R CB 1.676 31.959 30.300 -0.028 0.000 1.124 201 R HN 0.546 nan 8.270 nan 0.000 0.463 202 T N -0.704 113.472 114.554 -0.631 0.000 2.906 202 T HA 0.746 5.096 4.350 0.000 0.000 0.295 202 T C -0.708 173.471 174.700 -0.867 0.000 1.061 202 T CA -0.683 61.137 62.100 -0.466 0.000 1.000 202 T CB 1.160 69.894 68.868 -0.223 0.000 1.103 202 T HN 0.328 nan 8.240 nan 0.000 0.486 203 F N -0.014 119.912 119.950 -0.039 0.000 2.613 203 F HA 0.723 5.250 4.527 0.000 0.000 0.310 203 F C -0.067 175.716 175.800 -0.029 0.000 1.085 203 F CA -1.049 56.939 58.000 -0.021 0.000 0.945 203 F CB 2.494 41.481 39.000 -0.021 0.000 1.298 203 F HN 0.530 nan 8.300 nan 0.000 0.455 204 K N 2.336 122.838 120.400 0.171 0.000 2.468 204 K HA 0.475 4.795 4.320 0.000 0.000 0.252 204 K C -2.965 173.710 176.600 0.125 0.000 0.932 204 K CA -1.814 54.524 56.287 0.084 0.000 0.794 204 K CB 2.706 35.235 32.500 0.049 0.000 1.241 204 K HN 0.283 nan 8.250 nan 0.000 0.428 205 P HA 0.189 nan 4.420 nan 0.000 0.274 205 P C -0.627 176.797 177.300 0.207 0.000 1.246 205 P CA -0.468 62.694 63.100 0.105 0.000 0.795 205 P CB 0.888 32.558 31.700 -0.050 0.000 1.006 206 V N 2.732 122.857 119.914 0.351 0.000 2.516 206 V HA 0.123 4.243 4.120 0.000 0.000 0.271 206 V C 0.279 176.467 176.094 0.156 0.000 0.992 206 V CA -0.607 61.792 62.300 0.166 0.000 0.857 206 V CB 0.755 32.611 31.823 0.055 0.000 1.047 206 V HN 0.372 nan 8.190 nan 0.000 0.455 207 I N 3.574 124.221 120.570 0.127 0.000 2.752 207 I HA 0.601 4.771 4.170 0.000 0.000 0.287 207 I C 1.050 177.214 176.117 0.078 0.000 1.188 207 I CA 1.118 62.487 61.300 0.115 0.000 1.427 207 I CB 0.599 38.656 38.000 0.096 0.000 1.365 207 I HN 0.761 nan 8.210 nan 0.000 0.585 208 G N 6.169 115.017 108.800 0.080 0.000 2.368 208 G HA2 0.315 4.275 3.960 0.000 0.000 0.301 208 G HA3 0.315 4.275 3.960 0.000 0.000 0.301 208 G C -3.271 171.661 174.900 0.054 0.000 1.640 208 G CA -0.963 44.166 45.100 0.047 0.000 0.941 208 G HN 0.427 nan 8.290 nan 0.000 0.695 209 P HA 0.499 nan 4.420 nan 0.000 0.287 209 P C -0.380 176.946 177.300 0.044 0.000 1.294 209 P CA -0.225 62.879 63.100 0.006 0.000 0.776 209 P CB 1.506 33.105 31.700 -0.168 0.000 0.889 210 R N 4.384 124.962 120.500 0.131 0.000 2.596 210 R HA 0.557 4.897 4.340 0.000 0.000 0.267 210 R C -2.073 174.353 176.300 0.210 0.000 1.026 210 R CA -2.197 53.974 56.100 0.118 0.000 1.087 210 R CB -0.956 29.395 30.300 0.085 0.000 1.132 210 R HN 0.320 nan 8.270 nan 0.000 0.531 211 P HA -0.050 nan 4.420 nan 0.000 0.267 211 P C -0.397 176.950 177.300 0.078 0.000 1.201 211 P CA 0.182 63.360 63.100 0.129 0.000 0.775 211 P CB 0.417 32.151 31.700 0.056 0.000 0.854 212 L N 2.300 123.519 121.223 -0.008 0.000 2.490 212 L HA 0.157 4.497 4.340 0.000 0.000 0.274 212 L C -0.091 176.704 176.870 -0.124 0.000 1.201 212 L CA 0.472 55.183 54.840 -0.216 0.000 0.869 212 L CB 0.181 42.090 42.059 -0.249 0.000 1.123 212 L HN 0.129 nan 8.230 nan 0.000 0.484 213 V N 3.016 122.839 119.914 -0.150 0.000 2.817 213 V HA 0.221 4.341 4.120 0.000 0.000 0.303 213 V C -0.161 175.848 176.094 -0.141 0.000 1.151 213 V CA -1.029 61.205 62.300 -0.111 0.000 0.929 213 V CB 1.830 33.604 31.823 -0.083 0.000 1.030 213 V HN 0.877 nan 8.190 nan 0.000 0.427 214 N N 3.017 121.649 118.700 -0.114 0.000 2.716 214 N HA -0.220 4.520 4.740 0.000 0.000 0.250 214 N C 1.190 176.624 175.510 -0.127 0.000 1.033 214 N CA 1.546 54.528 53.050 -0.114 0.000 0.727 214 N CB -0.784 37.624 38.487 -0.133 0.000 0.950 214 N HN 1.773 nan 8.380 nan 0.000 0.541 215 G N -1.253 107.470 108.800 -0.130 0.000 2.203 215 G HA2 -0.310 3.650 3.960 0.000 0.000 0.263 215 G HA3 -0.310 3.650 3.960 0.000 0.000 0.263 215 G C -0.007 174.788 174.900 -0.175 0.000 1.012 215 G CA 0.902 45.921 45.100 -0.135 0.000 0.749 215 G HN 0.487 nan 8.290 nan 0.000 0.512 216 L N -1.779 119.308 121.223 -0.226 0.000 2.354 216 L HA 0.612 4.952 4.340 0.000 0.000 0.264 216 L C 0.911 177.630 176.870 -0.251 0.000 1.008 216 L CA -1.376 53.341 54.840 -0.204 0.000 0.819 216 L CB 1.765 43.700 42.059 -0.207 0.000 1.339 216 L HN 0.039 nan 8.230 nan 0.000 0.420 217 H N 0.621 119.705 119.070 0.022 0.000 2.740 217 H HA 0.203 4.759 4.556 0.000 0.000 0.265 217 H C 0.716 176.089 175.328 0.074 0.000 0.978 217 H CA 0.327 56.398 56.048 0.038 0.000 1.198 217 H CB 1.151 30.939 29.762 0.043 0.000 1.467 217 H HN 0.724 nan 8.280 nan 0.000 0.511 218 G N 0.644 109.574 108.800 0.217 0.000 2.588 218 G HA2 0.482 4.442 3.960 0.000 0.000 0.281 218 G HA3 0.482 4.442 3.960 0.000 0.000 0.281 218 G C 0.025 175.085 174.900 0.267 0.000 1.236 218 G CA -0.391 44.870 45.100 0.269 0.000 0.969 218 G HN 0.039 nan 8.290 nan 0.000 0.504 219 R N -1.498 119.202 120.500 0.333 0.000 2.734 219 R HA 0.475 4.815 4.340 0.000 0.000 0.271 219 R C -1.500 174.922 176.300 0.203 0.000 1.021 219 R CA -0.724 55.552 56.100 0.293 0.000 0.893 219 R CB 1.823 32.222 30.300 0.166 0.000 1.244 219 R HN 0.448 nan 8.270 nan 0.000 0.464 220 I N 1.447 122.030 120.570 0.022 0.000 2.500 220 I HA 0.187 4.357 4.170 0.000 0.000 0.286 220 I C -0.937 174.778 176.117 -0.670 0.000 1.063 220 I CA -0.769 60.298 61.300 -0.389 0.000 1.062 220 I CB 2.351 39.957 38.000 -0.657 0.000 1.223 220 I HN 0.248 nan 8.210 nan 0.000 0.435 221 D N 6.164 126.304 120.400 -0.432 0.000 2.277 221 D HA 0.277 4.918 4.640 0.000 0.000 0.249 221 D C -0.862 174.991 176.300 -0.745 0.000 1.134 221 D CA 0.326 54.056 54.000 -0.450 0.000 0.863 221 D CB 0.795 41.551 40.800 -0.075 0.000 1.143 221 D HN 0.182 nan 8.370 nan 0.000 0.458 222 Y N 1.604 121.571 120.300 -0.556 0.000 2.334 222 Y HA 0.437 4.987 4.550 0.000 0.000 0.328 222 Y C -0.099 175.294 175.900 -0.846 0.000 1.130 222 Y CA -0.609 57.152 58.100 -0.564 0.000 1.163 222 Y CB 0.923 39.020 38.460 -0.606 0.000 1.207 222 Y HN 0.291 nan 8.280 nan 0.000 0.471 223 Y N 0.739 120.823 120.300 -0.359 0.000 2.669 223 Y HA 0.543 5.093 4.550 0.000 0.000 0.335 223 Y C -0.703 174.859 175.900 -0.563 0.000 1.116 223 Y CA -1.742 55.939 58.100 -0.698 0.000 1.081 223 Y CB 2.059 39.573 38.460 -1.577 0.000 1.297 223 Y HN 0.693 nan 8.280 nan 0.000 0.484 224 W N -0.613 120.347 121.300 -0.567 0.000 2.989 224 W HA 0.762 5.422 4.660 0.000 0.000 0.344 224 W C -1.687 174.663 176.519 -0.282 0.000 1.233 224 W CA -1.002 56.108 57.345 -0.392 0.000 1.187 224 W CB 1.403 30.732 29.460 -0.218 0.000 1.443 224 W HN 0.653 nan 8.180 nan 0.000 0.573 225 S N -0.220 115.351 115.700 -0.215 0.000 2.643 225 S HA 0.616 5.086 4.470 0.000 0.000 0.266 225 S C -2.312 172.162 174.600 -0.210 0.000 1.130 225 S CA -0.467 57.543 58.200 -0.317 0.000 0.817 225 S CB 1.335 64.377 63.200 -0.263 0.000 1.107 225 S HN 0.621 nan 8.310 nan 0.000 0.471 226 V N 2.812 122.788 119.914 0.103 0.000 2.376 226 V HA 0.517 4.637 4.120 0.000 0.000 0.287 226 V C -0.567 175.781 176.094 0.424 0.000 1.015 226 V CA -0.572 61.908 62.300 0.299 0.000 0.834 226 V CB 1.106 33.088 31.823 0.265 0.000 1.001 226 V HN 0.723 nan 8.190 nan 0.000 0.428 227 L N 6.693 128.274 121.223 0.596 0.000 2.325 227 L HA 0.371 4.711 4.340 0.000 0.000 0.284 227 L C 0.487 177.499 176.870 0.236 0.000 1.089 227 L CA 0.487 55.564 54.840 0.395 0.000 0.836 227 L CB 0.103 42.316 42.059 0.257 0.000 1.184 227 L HN 0.540 nan 8.230 nan 0.000 0.444 228 K N 5.832 126.335 120.400 0.172 0.000 2.168 228 K HA 0.319 4.639 4.320 0.000 0.000 0.258 228 K C -2.287 174.360 176.600 0.077 0.000 1.010 228 K CA -1.626 54.731 56.287 0.118 0.000 0.929 228 K CB 0.107 32.665 32.500 0.097 0.000 0.998 228 K HN 0.408 nan 8.250 nan 0.000 0.479 229 P HA -0.127 nan 4.420 nan 0.000 0.262 229 P C 0.589 177.894 177.300 0.009 0.000 1.182 229 P CA 1.180 64.298 63.100 0.029 0.000 0.761 229 P CB 0.397 32.113 31.700 0.026 0.000 0.795 230 G N 1.766 110.555 108.800 -0.020 0.000 2.320 230 G HA2 -0.273 3.687 3.960 0.000 0.000 0.242 230 G HA3 -0.273 3.687 3.960 0.000 0.000 0.242 230 G C 0.265 175.143 174.900 -0.037 0.000 1.033 230 G CA -0.210 44.871 45.100 -0.033 0.000 0.620 230 G HN 0.576 nan 8.290 nan 0.000 0.517 231 Q N 0.610 120.402 119.800 -0.014 0.000 2.454 231 Q HA 0.511 4.851 4.340 0.000 0.000 0.247 231 Q C -0.350 175.623 176.000 -0.046 0.000 1.028 231 Q CA 0.756 56.555 55.803 -0.008 0.000 0.910 231 Q CB 0.631 29.391 28.738 0.037 0.000 1.276 231 Q HN 0.246 nan 8.270 nan 0.000 0.489 232 T N 1.817 116.348 114.554 -0.038 0.000 2.812 232 T HA 0.405 4.755 4.350 0.000 0.000 0.282 232 T C -1.045 173.636 174.700 -0.031 0.000 0.990 232 T CA -0.638 61.426 62.100 -0.060 0.000 0.960 232 T CB 0.837 69.674 68.868 -0.052 0.000 0.948 232 T HN 0.306 nan 8.240 nan 0.000 0.438 233 L N 3.476 124.674 121.223 -0.042 0.000 2.343 233 L HA 0.804 5.144 4.340 0.000 0.000 0.275 233 L C -0.161 176.739 176.870 0.050 0.000 1.056 233 L CA -0.387 54.413 54.840 -0.066 0.000 0.804 233 L CB 1.001 42.896 42.059 -0.273 0.000 1.203 233 L HN 0.660 nan 8.230 nan 0.000 0.440 234 R N 3.444 123.971 120.500 0.046 0.000 2.548 234 R HA 0.745 5.085 4.340 0.000 0.000 0.280 234 R C -1.940 174.385 176.300 0.041 0.000 1.061 234 R CA -0.648 55.498 56.100 0.076 0.000 0.915 234 R CB 1.831 32.149 30.300 0.030 0.000 1.210 234 R HN 0.656 nan 8.270 nan 0.000 0.442 235 V N 0.797 120.734 119.914 0.039 0.000 2.588 235 V HA 0.720 4.840 4.120 0.000 0.000 0.304 235 V C -0.736 175.360 176.094 0.004 0.000 1.042 235 V CA -0.911 61.388 62.300 -0.001 0.000 0.877 235 V CB 1.871 33.706 31.823 0.021 0.000 0.996 235 V HN 0.760 nan 8.190 nan 0.000 0.425 236 R N 2.518 123.025 120.500 0.012 0.000 2.621 236 R HA 0.861 5.201 4.340 0.000 0.000 0.292 236 R C -0.848 175.478 176.300 0.042 0.000 0.969 236 R CA -0.400 55.721 56.100 0.034 0.000 0.887 236 R CB 2.174 32.486 30.300 0.021 0.000 1.180 236 R HN 0.978 nan 8.270 nan 0.000 0.450 237 S N 0.920 116.666 115.700 0.077 0.000 2.552 237 S HA 0.223 4.693 4.470 0.000 0.000 0.272 237 S C -1.232 173.434 174.600 0.111 0.000 1.150 237 S CA -0.827 57.408 58.200 0.059 0.000 0.849 237 S CB 1.079 64.307 63.200 0.047 0.000 1.113 237 S HN 0.819 nan 8.310 nan 0.000 0.458 238 N N 1.658 120.337 118.700 -0.036 0.000 2.299 238 N HA 0.408 5.149 4.740 0.000 0.000 0.246 238 N C 0.165 175.293 175.510 -0.637 0.000 1.254 238 N CA 0.303 53.281 53.050 -0.120 0.000 0.879 238 N CB 0.861 39.314 38.487 -0.057 0.000 1.214 238 N HN 1.137 nan 8.380 nan 0.000 0.510 239 G N 0.199 108.588 108.800 -0.685 0.000 2.321 239 G HA2 0.087 4.047 3.960 0.000 0.000 0.339 239 G HA3 0.087 4.047 3.960 0.000 0.000 0.339 239 G C -0.354 174.084 174.900 -0.771 0.000 1.518 239 G CA -0.417 44.146 45.100 -0.894 0.000 0.994 239 G HN 0.013 nan 8.290 nan 0.000 0.668 240 N N -2.470 115.368 118.700 -1.436 0.000 2.955 240 N HA -0.198 4.542 4.740 0.000 0.000 0.230 240 N C 0.641 175.923 175.510 -0.381 0.000 0.891 240 N CA 1.528 53.983 53.050 -0.991 0.000 1.002 240 N CB -0.677 37.385 38.487 -0.709 0.000 1.063 240 N HN 1.187 nan 8.380 nan 0.000 0.601 241 L N 2.370 123.475 121.223 -0.197 0.000 2.380 241 L HA 0.349 4.689 4.340 0.000 0.000 0.273 241 L C 0.154 177.014 176.870 -0.017 0.000 1.138 241 L CA 0.114 54.908 54.840 -0.076 0.000 0.832 241 L CB 0.479 42.519 42.059 -0.033 0.000 1.124 241 L HN 0.012 nan 8.230 nan 0.000 0.454 242 I N 6.225 126.802 120.570 0.010 0.000 2.442 242 I HA 0.328 4.498 4.170 0.000 0.000 0.279 242 I C 0.537 176.775 176.117 0.202 0.000 1.081 242 I CA -0.430 60.910 61.300 0.066 0.000 1.197 242 I CB 0.175 38.190 38.000 0.025 0.000 1.394 242 I HN 0.789 nan 8.210 nan 0.000 0.488 243 A N 8.579 131.466 122.820 0.111 0.000 2.498 243 A HA 0.411 4.731 4.320 0.000 0.000 0.239 243 A C -2.282 175.560 177.584 0.430 0.000 1.068 243 A CA -0.658 51.492 52.037 0.188 0.000 0.766 243 A CB -0.450 18.458 19.000 -0.153 0.000 1.003 243 A HN 0.380 nan 8.150 nan 0.000 0.497 244 P HA 0.051 nan 4.420 nan 0.000 0.271 244 P C -0.163 177.523 177.300 0.643 0.000 1.216 244 P CA 0.042 63.489 63.100 0.578 0.000 0.771 244 P CB 0.528 32.537 31.700 0.515 0.000 0.864 245 W N 4.569 126.048 121.300 0.298 0.000 3.412 245 W HA 0.277 4.937 4.660 -0.000 0.000 0.236 245 W C -0.742 175.765 176.519 -0.021 0.000 1.030 245 W CA 0.861 58.355 57.345 0.248 0.000 1.850 245 W CB -0.182 29.509 29.460 0.384 0.000 0.979 245 W HN 0.211 nan 8.180 nan 0.000 0.716 246 Y N 0.220 120.521 120.300 0.002 0.000 2.462 246 Y HA 0.626 5.176 4.550 0.000 0.000 0.346 246 Y C 0.800 176.573 175.900 -0.212 0.000 0.976 246 Y CA -0.487 57.466 58.100 -0.245 0.000 1.044 246 Y CB 1.723 39.928 38.460 -0.424 0.000 1.230 246 Y HN -0.035 nan 8.280 nan 0.000 0.455 247 G N 0.886 109.618 108.800 -0.114 0.000 2.735 247 G HA2 0.499 4.459 3.960 0.000 0.000 0.301 247 G HA3 0.499 4.459 3.960 0.000 0.000 0.301 247 G C -1.531 173.249 174.900 -0.199 0.000 1.279 247 G CA -0.625 44.421 45.100 -0.089 0.000 1.019 247 G HN 0.582 nan 8.290 nan 0.000 0.497 248 H N -0.654 118.512 119.070 0.159 0.000 2.572 248 H HA 0.416 4.972 4.556 0.000 0.000 0.359 248 H C -0.640 174.798 175.328 0.182 0.000 1.134 248 H CA -0.273 55.893 56.048 0.196 0.000 1.187 248 H CB 2.359 32.256 29.762 0.224 0.000 1.597 248 H HN 0.165 nan 8.280 nan 0.000 0.524 249 I N 4.189 124.937 120.570 0.296 0.000 2.330 249 I HA 0.159 4.329 4.170 0.000 0.000 0.289 249 I C -0.049 176.178 176.117 0.183 0.000 1.001 249 I CA -0.365 61.052 61.300 0.195 0.000 1.193 249 I CB 0.999 39.077 38.000 0.130 0.000 1.345 249 I HN 0.170 nan 8.210 nan 0.000 0.461 250 L N 5.696 127.001 121.223 0.138 0.000 2.325 250 L HA 0.567 4.907 4.340 0.000 0.000 0.279 250 L C 0.055 176.923 176.870 -0.004 0.000 1.054 250 L CA -0.190 54.688 54.840 0.063 0.000 0.804 250 L CB 1.542 43.627 42.059 0.043 0.000 1.200 250 L HN 0.547 nan 8.230 nan 0.000 0.436 251 S N 0.008 115.657 115.700 -0.084 0.000 2.618 251 S HA 0.812 5.282 4.470 0.000 0.000 0.277 251 S C -0.028 174.463 174.600 -0.182 0.000 1.138 251 S CA 0.041 58.176 58.200 -0.108 0.000 0.844 251 S CB 1.957 65.097 63.200 -0.101 0.000 1.127 251 S HN 1.100 nan 8.310 nan 0.000 0.474 252 G N 1.513 110.225 108.800 -0.147 0.000 2.740 252 G HA2 -0.157 3.803 3.960 0.000 0.000 0.250 252 G HA3 -0.157 3.803 3.960 0.000 0.000 0.250 252 G C -1.147 173.646 174.900 -0.178 0.000 1.358 252 G CA -0.158 44.840 45.100 -0.170 0.000 0.897 252 G HN 0.723 nan 8.290 nan 0.000 0.567 253 E N -0.273 119.815 120.200 -0.185 0.000 2.263 253 E HA 0.538 4.888 4.350 0.000 0.000 0.268 253 E C 0.303 176.776 176.600 -0.212 0.000 0.884 253 E CA -0.179 56.126 56.400 -0.159 0.000 0.766 253 E CB 1.874 31.520 29.700 -0.090 0.000 1.196 253 E HN 0.810 nan 8.360 nan 0.000 0.416 254 S N 1.518 117.087 115.700 -0.218 0.000 2.590 254 S HA 0.267 4.737 4.470 0.000 0.000 0.282 254 S C 0.858 175.373 174.600 -0.142 0.000 1.136 254 S CA -0.604 57.444 58.200 -0.254 0.000 1.030 254 S CB 0.394 63.462 63.200 -0.219 0.000 1.195 254 S HN 0.572 nan 8.310 nan 0.000 0.506 255 H N 0.382 119.459 119.070 0.012 0.000 2.546 255 H HA 0.178 4.734 4.556 0.000 0.000 0.277 255 H C 1.617 176.879 175.328 -0.109 0.000 1.004 255 H CA 0.813 56.830 56.048 -0.052 0.000 1.231 255 H CB -0.848 28.821 29.762 -0.154 0.000 1.382 255 H HN 1.017 nan 8.280 nan 0.000 0.580 256 G N 1.336 110.171 108.800 0.059 0.000 2.273 256 G HA2 -0.316 3.644 3.960 0.000 0.000 0.280 256 G HA3 -0.316 3.644 3.960 0.000 0.000 0.280 256 G C 0.038 174.923 174.900 -0.026 0.000 1.047 256 G CA 0.255 45.379 45.100 0.041 0.000 0.869 256 G HN 0.267 nan 8.290 nan 0.000 0.502 257 R N -1.015 119.429 120.500 -0.093 0.000 2.732 257 R HA 0.828 5.168 4.340 0.000 0.000 0.278 257 R C 0.313 176.584 176.300 -0.047 0.000 0.976 257 R CA -0.802 55.191 56.100 -0.180 0.000 0.963 257 R CB 1.177 31.134 30.300 -0.572 0.000 1.150 257 R HN 0.207 nan 8.270 nan 0.000 0.478 258 I N 3.923 124.462 120.570 -0.052 0.000 2.521 258 I HA 0.267 4.438 4.170 0.000 0.000 0.277 258 I C -0.830 175.270 176.117 -0.029 0.000 1.054 258 I CA -0.367 60.915 61.300 -0.030 0.000 1.117 258 I CB 0.898 38.866 38.000 -0.052 0.000 1.217 258 I HN 0.240 nan 8.210 nan 0.000 0.469 259 L N 6.217 127.463 121.223 0.038 0.000 2.276 259 L HA 0.406 4.746 4.340 0.000 0.000 0.286 259 L C 0.127 177.001 176.870 0.005 0.000 1.061 259 L CA -0.545 54.315 54.840 0.034 0.000 0.807 259 L CB 0.665 42.809 42.059 0.141 0.000 1.177 259 L HN 0.475 nan 8.230 nan 0.000 0.429 260 K N 2.782 123.161 120.400 -0.034 0.000 2.356 260 K HA 0.404 4.724 4.320 0.000 0.000 0.243 260 K C -0.348 176.235 176.600 -0.028 0.000 1.072 260 K CA -0.170 56.093 56.287 -0.039 0.000 1.014 260 K CB 1.287 33.751 32.500 -0.059 0.000 1.523 260 K HN 0.554 nan 8.250 nan 0.000 0.455 261 T N -0.014 114.536 114.554 -0.007 0.000 2.821 261 T HA 0.141 4.491 4.350 0.000 0.000 0.306 261 T C -1.035 173.670 174.700 0.009 0.000 1.313 261 T CA -0.720 61.381 62.100 0.001 0.000 1.012 261 T CB 1.266 70.141 68.868 0.012 0.000 1.298 261 T HN 0.551 nan 8.240 nan 0.000 0.502 262 D N 1.985 122.391 120.400 0.009 0.000 2.462 262 D HA 0.188 4.828 4.640 0.000 0.000 0.221 262 D C 0.618 176.931 176.300 0.023 0.000 1.173 262 D CA -0.412 53.595 54.000 0.011 0.000 0.831 262 D CB -0.351 40.451 40.800 0.005 0.000 1.001 262 D HN 0.324 nan 8.370 nan 0.000 0.499 263 L N 1.367 122.609 121.223 0.031 0.000 2.506 263 L HA 0.088 4.428 4.340 0.000 0.000 0.281 263 L C 0.263 177.162 176.870 0.048 0.000 1.228 263 L CA 0.155 55.020 54.840 0.041 0.000 0.850 263 L CB 0.235 42.321 42.059 0.045 0.000 1.110 263 L HN -0.055 nan 8.230 nan 0.000 0.496 264 N N 1.727 120.456 118.700 0.049 0.000 2.479 264 N HA 0.127 4.867 4.740 0.000 0.000 0.257 264 N C -0.497 175.051 175.510 0.063 0.000 1.232 264 N CA 0.184 53.263 53.050 0.049 0.000 0.920 264 N CB 0.761 39.275 38.487 0.044 0.000 1.105 264 N HN 0.716 nan 8.380 nan 0.000 0.444 265 S N -0.480 115.256 115.700 0.060 0.000 2.593 265 S HA 0.872 5.342 4.470 0.000 0.000 0.297 265 S C 0.189 174.829 174.600 0.067 0.000 1.112 265 S CA -0.747 57.498 58.200 0.075 0.000 1.043 265 S CB 2.002 65.242 63.200 0.066 0.000 1.054 265 S HN 0.596 nan 8.310 nan 0.000 0.516 266 G N 0.370 109.220 108.800 0.082 0.000 2.725 266 G HA2 0.429 4.389 3.960 0.000 0.000 0.288 266 G HA3 0.429 4.389 3.960 0.000 0.000 0.288 266 G C -1.294 173.661 174.900 0.091 0.000 1.399 266 G CA -0.968 44.175 45.100 0.072 0.000 0.859 266 G HN 0.687 nan 8.290 nan 0.000 0.479 267 N N -0.195 118.552 118.700 0.078 0.000 3.124 267 N HA 0.342 5.082 4.740 0.000 0.000 0.284 267 N C -0.180 175.386 175.510 0.094 0.000 1.209 267 N CA -0.451 52.657 53.050 0.096 0.000 1.149 267 N CB -0.832 37.694 38.487 0.064 0.000 1.434 267 N HN 0.729 nan 8.380 nan 0.000 0.529 268 c N -0.603 118.060 118.600 0.105 0.000 3.171 268 c HA 0.854 5.424 4.570 0.000 0.000 0.308 268 c C -0.475 173.649 174.090 0.056 0.000 1.334 268 c CA -1.041 55.331 56.329 0.072 0.000 1.473 268 c CB 0.991 43.537 42.510 0.060 0.000 1.866 268 c HN 0.144 nan 8.230 nan 0.000 0.465 269 V N 1.509 121.439 119.914 0.026 0.000 2.686 269 V HA 0.828 4.948 4.120 0.000 0.000 0.306 269 V C -0.082 176.008 176.094 -0.008 0.000 1.065 269 V CA -0.222 62.078 62.300 -0.001 0.000 0.894 269 V CB 1.439 33.253 31.823 -0.015 0.000 1.004 269 V HN 1.269 nan 8.190 nan 0.000 0.424 270 V N 2.309 122.211 119.914 -0.021 0.000 3.141 270 V HA 0.577 4.697 4.120 0.000 0.000 0.312 270 V C 0.398 176.450 176.094 -0.070 0.000 1.157 270 V CA -0.558 61.711 62.300 -0.052 0.000 1.041 270 V CB 2.034 33.812 31.823 -0.076 0.000 1.071 270 V HN 0.755 nan 8.190 nan 0.000 0.441 271 Q N 0.424 120.166 119.800 -0.097 0.000 2.204 271 Q HA 0.226 4.566 4.340 0.000 0.000 0.198 271 Q C 0.731 176.634 176.000 -0.162 0.000 0.946 271 Q CA 1.085 56.829 55.803 -0.098 0.000 0.859 271 Q CB 0.509 29.189 28.738 -0.097 0.000 0.946 271 Q HN 0.729 nan 8.270 nan 0.000 0.474 272 c N 1.443 119.905 118.600 -0.230 0.000 2.364 272 c HA 0.483 5.053 4.570 0.000 0.000 0.324 272 c C -1.027 172.796 174.090 -0.446 0.000 1.234 272 c CA -0.528 55.593 56.329 -0.347 0.000 1.417 272 c CB 0.912 43.219 42.510 -0.339 0.000 2.101 272 c HN 0.300 nan 8.230 nan 0.000 0.466 273 Q N 3.146 122.502 119.800 -0.741 0.000 2.309 273 Q HA 0.789 5.129 4.340 0.000 0.000 0.264 273 Q C -0.009 175.417 176.000 -0.955 0.000 1.008 273 Q CA 0.043 55.330 55.803 -0.861 0.000 0.853 273 Q CB 1.801 29.863 28.738 -1.127 0.000 1.314 273 Q HN 0.898 nan 8.270 nan 0.000 0.448 274 T N -0.717 113.523 114.554 -0.522 0.000 2.865 274 T HA 0.351 4.701 4.350 0.000 0.000 0.294 274 T C 0.537 175.142 174.700 -0.158 0.000 1.119 274 T CA -0.437 61.490 62.100 -0.288 0.000 1.007 274 T CB 0.964 69.721 68.868 -0.185 0.000 1.225 274 T HN 0.663 nan 8.240 nan 0.000 0.515 275 E N 0.890 121.064 120.200 -0.043 0.000 2.409 275 E HA -0.088 4.262 4.350 0.000 0.000 0.198 275 E C 1.337 177.903 176.600 -0.057 0.000 1.024 275 E CA 0.694 57.084 56.400 -0.017 0.000 0.861 275 E CB -0.192 29.502 29.700 -0.009 0.000 0.788 275 E HN 0.763 nan 8.360 nan 0.000 0.521 276 R N 0.062 120.479 120.500 -0.139 0.000 2.265 276 R HA 0.333 4.673 4.340 0.000 0.000 0.194 276 R C 0.716 176.807 176.300 -0.349 0.000 0.931 276 R CA 0.592 56.550 56.100 -0.237 0.000 1.032 276 R CB 0.859 30.949 30.300 -0.350 0.000 0.980 276 R HN 0.252 nan 8.270 nan 0.000 0.497 277 G N -0.808 107.826 108.800 -0.277 0.000 2.352 277 G HA2 0.292 4.252 3.960 0.000 0.000 0.302 277 G HA3 0.292 4.252 3.960 0.000 0.000 0.302 277 G C -1.182 173.647 174.900 -0.119 0.000 1.370 277 G CA -0.635 44.393 45.100 -0.121 0.000 0.918 277 G HN 0.176 nan 8.290 nan 0.000 0.610 278 G N -1.383 107.400 108.800 -0.029 0.000 2.552 278 G HA2 1.029 4.989 3.960 0.000 0.000 0.324 278 G HA3 1.029 4.989 3.960 0.000 0.000 0.324 278 G C -0.649 174.237 174.900 -0.023 0.000 1.217 278 G CA 0.013 45.057 45.100 -0.092 0.000 0.989 278 G HN 1.881 nan 8.290 nan 0.000 0.490 279 L N -2.769 118.392 121.223 -0.103 0.000 2.671 279 L HA 0.765 5.106 4.340 0.000 0.000 0.259 279 L C -1.505 175.255 176.870 -0.183 0.000 1.021 279 L CA -1.220 53.560 54.840 -0.100 0.000 0.871 279 L CB 1.918 43.906 42.059 -0.119 0.000 1.472 279 L HN 0.321 nan 8.230 nan 0.000 0.410 280 N N -0.521 118.063 118.700 -0.193 0.000 2.295 280 N HA 0.862 5.602 4.740 0.000 0.000 0.293 280 N C -1.327 174.032 175.510 -0.251 0.000 1.040 280 N CA -0.278 52.667 53.050 -0.175 0.000 0.840 280 N CB 2.402 40.841 38.487 -0.081 0.000 1.468 280 N HN 0.972 nan 8.380 nan 0.000 0.478 281 T N -1.440 112.974 114.554 -0.233 0.000 2.770 281 T HA 0.378 4.728 4.350 0.000 0.000 0.323 281 T C -0.155 174.481 174.700 -0.106 0.000 1.683 281 T CA -0.347 61.639 62.100 -0.190 0.000 1.024 281 T CB 0.517 69.143 68.868 -0.404 0.000 1.557 281 T HN 0.527 nan 8.240 nan 0.000 0.494 282 T N 0.540 115.065 114.554 -0.048 0.000 3.010 282 T HA 0.427 4.777 4.350 0.000 0.000 0.257 282 T C 0.899 175.575 174.700 -0.041 0.000 1.020 282 T CA -0.230 61.844 62.100 -0.042 0.000 0.938 282 T CB -0.216 68.637 68.868 -0.025 0.000 1.049 282 T HN 0.443 nan 8.240 nan 0.000 0.522 283 L N 2.917 124.133 121.223 -0.011 0.000 2.461 283 L HA 0.234 4.574 4.340 0.000 0.000 0.272 283 L C -0.703 176.112 176.870 -0.091 0.000 1.197 283 L CA -1.715 53.121 54.840 -0.007 0.000 0.836 283 L CB 0.503 42.619 42.059 0.095 0.000 1.105 283 L HN 0.004 nan 8.230 nan 0.000 0.477 284 P HA -0.097 nan 4.420 nan 0.000 0.221 284 P C -0.091 176.828 177.300 -0.635 0.000 1.150 284 P CA 1.339 64.108 63.100 -0.552 0.000 0.800 284 P CB 0.219 31.381 31.700 -0.896 0.000 0.787 285 F N -0.668 119.314 119.950 0.053 0.000 2.631 285 F HA 0.563 5.090 4.527 0.000 0.000 0.328 285 F C 0.635 176.519 175.800 0.141 0.000 1.067 285 F CA -1.042 56.981 58.000 0.039 0.000 0.969 285 F CB 1.209 40.180 39.000 -0.048 0.000 1.332 285 F HN -0.084 nan 8.300 nan 0.000 0.490 286 H N -1.479 117.739 119.070 0.245 0.000 3.042 286 H HA 0.414 4.970 4.556 -0.000 0.000 0.346 286 H C -1.294 174.094 175.328 0.099 0.000 1.294 286 H CA -1.169 54.999 56.048 0.200 0.000 1.141 286 H CB 1.218 31.110 29.762 0.218 0.000 1.872 286 H HN 0.425 nan 8.280 nan 0.000 0.541 287 N N 1.841 120.639 118.700 0.163 0.000 2.291 287 N HA 0.059 4.799 4.740 0.000 0.000 0.244 287 N C -0.052 175.718 175.510 0.433 0.000 1.216 287 N CA -0.009 53.077 53.050 0.060 0.000 0.879 287 N CB 0.139 38.605 38.487 -0.037 0.000 1.167 287 N HN 0.371 nan 8.380 nan 0.000 0.515 288 V N -0.386 119.898 119.914 0.617 0.000 2.323 288 V HA 0.059 4.179 4.120 0.000 0.000 0.244 288 V C 0.936 177.197 176.094 0.277 0.000 1.041 288 V CA 1.547 64.096 62.300 0.414 0.000 1.025 288 V CB -0.447 31.564 31.823 0.313 0.000 0.656 288 V HN 0.589 nan 8.190 nan 0.000 0.451 289 S N -1.381 114.472 115.700 0.255 0.000 2.578 289 S HA 0.236 4.706 4.470 0.000 0.000 0.285 289 S C 0.242 174.435 174.600 -0.677 0.000 1.126 289 S CA -0.263 57.810 58.200 -0.211 0.000 0.878 289 S CB 1.419 64.601 63.200 -0.029 0.000 1.091 289 S HN 0.470 nan 8.310 nan 0.000 0.450 290 K N 2.238 121.882 120.400 -1.260 0.000 2.439 290 K HA 0.043 4.363 4.320 0.000 0.000 0.197 290 K C 0.501 176.760 176.600 -0.568 0.000 1.041 290 K CA 1.163 56.794 56.287 -1.094 0.000 0.970 290 K CB -0.372 31.530 32.500 -0.996 0.000 0.773 290 K HN 0.673 nan 8.250 nan 0.000 0.479 291 Y N 1.470 121.663 120.300 -0.178 0.000 2.490 291 Y HA 0.287 4.837 4.550 -0.000 0.000 0.281 291 Y C 0.979 176.909 175.900 0.051 0.000 1.174 291 Y CA -0.549 57.531 58.100 -0.033 0.000 1.295 291 Y CB 0.067 38.518 38.460 -0.016 0.000 1.062 291 Y HN 0.109 nan 8.280 nan 0.000 0.522 292 A N 1.467 124.336 122.820 0.082 0.000 2.561 292 A HA 0.311 4.631 4.320 0.000 0.000 0.234 292 A C -0.376 177.225 177.584 0.028 0.000 1.055 292 A CA 0.226 52.240 52.037 -0.039 0.000 0.756 292 A CB -0.545 18.426 19.000 -0.047 0.000 0.986 292 A HN 0.426 nan 8.150 nan 0.000 0.505 293 F N -0.870 118.971 119.950 -0.181 0.000 2.626 293 F HA 0.829 5.356 4.527 -0.000 0.000 0.311 293 F C 0.443 176.012 175.800 -0.384 0.000 1.088 293 F CA -0.232 57.617 58.000 -0.252 0.000 0.949 293 F CB 0.867 39.696 39.000 -0.285 0.000 1.322 293 F HN 1.632 nan 8.300 nan 0.000 0.461 294 G N 1.992 110.671 108.800 -0.203 0.000 2.460 294 G HA2 -0.068 3.892 3.960 0.000 0.000 0.207 294 G HA3 -0.068 3.892 3.960 0.000 0.000 0.207 294 G C -1.642 173.223 174.900 -0.058 0.000 1.170 294 G CA -0.322 44.646 45.100 -0.220 0.000 1.151 294 G HN 1.156 nan 8.290 nan 0.000 0.575 295 N N 0.844 119.502 118.700 -0.070 0.000 2.801 295 N HA 0.563 5.303 4.740 0.000 0.000 0.235 295 N C -0.315 175.144 175.510 -0.086 0.000 1.069 295 N CA 0.027 53.050 53.050 -0.044 0.000 0.946 295 N CB -0.184 38.285 38.487 -0.031 0.000 1.212 295 N HN 0.786 nan 8.380 nan 0.000 0.509 296 c N 2.423 120.983 118.600 -0.067 0.000 2.595 296 c HA 0.699 5.269 4.570 0.000 0.000 0.338 296 c C -1.719 172.371 174.090 -0.001 0.000 1.219 296 c CA -0.987 55.298 56.329 -0.073 0.000 1.811 296 c CB 1.213 43.683 42.510 -0.066 0.000 2.313 296 c HN 0.578 nan 8.230 nan 0.000 0.499 297 P HA 0.330 nan 4.420 nan 0.000 0.293 297 P C -1.102 176.331 177.300 0.222 0.000 1.304 297 P CA -0.698 62.459 63.100 0.094 0.000 0.767 297 P CB 0.453 32.228 31.700 0.125 0.000 1.247 298 K N 0.628 121.117 120.400 0.148 0.000 2.234 298 K HA 0.154 4.474 4.320 0.000 0.000 0.282 298 K C -0.818 175.858 176.600 0.126 0.000 1.039 298 K CA -0.484 55.910 56.287 0.178 0.000 0.928 298 K CB 0.072 32.680 32.500 0.181 0.000 1.039 298 K HN 0.386 nan 8.250 nan 0.000 0.470 299 Y N 3.795 124.003 120.300 -0.154 0.000 2.411 299 Y HA 0.267 4.817 4.550 -0.000 0.000 0.333 299 Y C -0.997 174.779 175.900 -0.207 0.000 1.186 299 Y CA 0.115 57.928 58.100 -0.479 0.000 1.381 299 Y CB 0.816 39.052 38.460 -0.373 0.000 1.273 299 Y HN 0.225 nan 8.280 nan 0.000 0.546 300 V N 5.114 124.341 119.914 -1.145 0.000 2.711 300 V HA 0.348 4.468 4.120 0.000 0.000 0.304 300 V C 0.062 175.538 176.094 -1.029 0.000 1.097 300 V CA -0.584 61.211 62.300 -0.843 0.000 0.906 300 V CB 1.963 33.440 31.823 -0.576 0.000 1.015 300 V HN 1.001 nan 8.190 nan 0.000 0.427 301 G N 3.938 112.316 108.800 -0.704 0.000 3.101 301 G HA2 0.517 4.477 3.960 0.000 0.000 0.272 301 G HA3 0.517 4.477 3.960 0.000 0.000 0.272 301 G C -0.241 174.520 174.900 -0.233 0.000 0.801 301 G CA 0.246 45.114 45.100 -0.386 0.000 1.978 301 G HN 0.971 nan 8.290 nan 0.000 0.591 302 V N -1.702 118.069 119.914 -0.238 0.000 3.202 302 V HA 0.619 4.739 4.120 0.000 0.000 0.306 302 V C 0.227 176.254 176.094 -0.112 0.000 1.283 302 V CA -1.191 61.014 62.300 -0.158 0.000 1.065 302 V CB 2.028 33.738 31.823 -0.187 0.000 1.079 302 V HN 0.056 nan 8.190 nan 0.000 0.448 303 K N 0.445 120.799 120.400 -0.077 0.000 2.356 303 K HA 0.452 4.772 4.320 0.000 0.000 0.195 303 K C 0.552 177.125 176.600 -0.046 0.000 1.037 303 K CA 1.069 57.328 56.287 -0.048 0.000 1.014 303 K CB 0.664 33.145 32.500 -0.033 0.000 0.815 303 K HN 0.848 nan 8.250 nan 0.000 0.507 304 S N -0.187 115.475 115.700 -0.063 0.000 2.558 304 S HA 0.496 4.966 4.470 0.000 0.000 0.277 304 S C -1.841 172.719 174.600 -0.067 0.000 1.143 304 S CA -0.745 57.427 58.200 -0.048 0.000 0.865 304 S CB 0.704 63.885 63.200 -0.032 0.000 1.102 304 S HN 0.080 nan 8.310 nan 0.000 0.454 305 L N 3.126 124.324 121.223 -0.042 0.000 2.502 305 L HA 0.435 4.775 4.340 0.000 0.000 0.249 305 L C -0.730 176.147 176.870 0.013 0.000 1.446 305 L CA -0.622 54.188 54.840 -0.050 0.000 0.887 305 L CB 1.250 43.244 42.059 -0.109 0.000 1.126 305 L HN 0.496 nan 8.230 nan 0.000 0.509 306 K N 2.264 122.665 120.400 0.002 0.000 2.310 306 K HA 0.343 4.663 4.320 0.000 0.000 0.290 306 K C -0.778 175.835 176.600 0.022 0.000 1.077 306 K CA -0.171 56.126 56.287 0.017 0.000 0.922 306 K CB 0.679 33.183 32.500 0.006 0.000 1.057 306 K HN 0.257 nan 8.250 nan 0.000 0.479 307 L N 4.195 125.442 121.223 0.039 0.000 2.289 307 L HA 0.519 4.860 4.340 0.000 0.000 0.285 307 L C -0.496 176.395 176.870 0.035 0.000 1.049 307 L CA -0.053 54.810 54.840 0.039 0.000 0.804 307 L CB 1.106 43.198 42.059 0.054 0.000 1.195 307 L HN 0.786 nan 8.230 nan 0.000 0.428 308 A N 4.504 127.341 122.820 0.029 0.000 2.477 308 A HA 0.461 4.781 4.320 0.000 0.000 0.246 308 A C 0.531 178.139 177.584 0.039 0.000 1.078 308 A CA -0.071 51.986 52.037 0.032 0.000 0.770 308 A CB 0.556 19.569 19.000 0.021 0.000 1.011 308 A HN 0.758 nan 8.150 nan 0.000 0.494 309 V N 2.653 122.602 119.914 0.058 0.000 3.054 309 V HA 0.219 4.339 4.120 0.000 0.000 0.227 309 V C 1.694 177.826 176.094 0.064 0.000 1.252 309 V CA 1.131 63.462 62.300 0.052 0.000 1.279 309 V CB -0.780 31.078 31.823 0.057 0.000 1.118 309 V HN 1.014 nan 8.190 nan 0.000 0.504 310 G N 0.749 109.634 108.800 0.142 0.000 2.508 310 G HA2 0.521 4.481 3.960 0.000 0.000 0.278 310 G HA3 0.521 4.481 3.960 0.000 0.000 0.278 310 G C -0.270 174.694 174.900 0.107 0.000 1.389 310 G CA -0.204 45.015 45.100 0.199 0.000 1.050 310 G HN 0.443 nan 8.290 nan 0.000 0.522 311 L N -2.335 118.949 121.223 0.103 0.000 2.440 311 L HA 0.699 5.040 4.340 0.000 0.000 0.262 311 L C 0.729 177.611 176.870 0.019 0.000 1.072 311 L CA -1.228 53.632 54.840 0.032 0.000 0.798 311 L CB 0.959 43.020 42.059 0.003 0.000 1.307 311 L HN 0.438 nan 8.230 nan 0.000 0.475 312 R N 1.653 122.140 120.500 -0.022 0.000 2.484 312 R HA -0.007 4.333 4.340 0.000 0.000 0.293 312 R C -0.437 175.879 176.300 0.027 0.000 1.023 312 R CA -0.108 55.984 56.100 -0.013 0.000 1.037 312 R CB 0.119 30.394 30.300 -0.042 0.000 0.951 312 R HN 0.715 nan 8.270 nan 0.000 0.418 313 N N 4.162 122.879 118.700 0.030 0.000 2.415 313 N HA 0.088 4.828 4.740 0.000 0.000 0.250 313 N C -1.428 174.119 175.510 0.062 0.000 1.127 313 N CA -0.214 52.863 53.050 0.046 0.000 0.945 313 N CB 0.915 39.404 38.487 0.002 0.000 1.196 313 N HN 0.289 nan 8.380 nan 0.000 0.499 314 V N 6.156 126.144 119.914 0.123 0.000 2.311 314 V HA 0.376 4.496 4.120 0.000 0.000 0.275 314 V C -1.792 174.345 176.094 0.072 0.000 1.022 314 V CA -1.501 60.869 62.300 0.117 0.000 0.830 314 V CB 1.026 32.976 31.823 0.211 0.000 1.012 314 V HN 0.571 nan 8.190 nan 0.000 0.452 315 P HA 0.244 nan 4.420 nan 0.000 0.276 315 P C 0.564 177.866 177.300 0.003 0.000 1.235 315 P CA -0.120 62.986 63.100 0.010 0.000 0.772 315 P CB 1.908 33.612 31.700 0.006 0.000 0.871 316 A N 3.907 126.716 122.820 -0.017 0.000 1.855 316 A HA 0.019 4.339 4.320 0.000 0.000 0.215 316 A C 1.683 179.259 177.584 -0.014 0.000 1.191 316 A CA 1.649 53.670 52.037 -0.025 0.000 0.613 316 A CB -1.352 17.622 19.000 -0.043 0.000 0.829 316 A HN 0.799 nan 8.150 nan 0.000 0.442 317 R N 0.000 120.492 120.500 -0.013 0.000 2.786 317 R HA 0.000 4.340 4.340 0.000 0.000 0.208 317 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 317 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 317 R HN 0.000 nan 8.270 nan 0.000 0.535