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 1jdi_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLEDLKRQVL EANLALPKHN LVTLTWGNVS AVDRERGVFV IKPSGVDYSI DATA SEQUENCE MTADDMVVVS IETGEVVEGA KKPSSDTPTH RLLYQAFPSI GGIVHTHSRH DATA SEQUENCE ATIWAQAGQS IPATGTTHAD YFYGTIPCTR KMTDAEINGE YEWETGNVIV DATA SEQUENCE ETFEKQGIDA AQMPGVLVHS HGPFAWGKNA EDAVHNAIVL EEVAYMGIFC DATA SEQUENCE RQLAPQLPDM QQTLLNKHYL RKH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 2 L N 1.339 122.552 121.223 -0.017 0.000 2.928 2 L HA 0.366 4.706 4.340 -0.000 0.000 0.318 2 L C 0.412 177.276 176.870 -0.009 0.000 1.305 2 L CA -0.363 54.468 54.840 -0.014 0.000 0.756 2 L CB 0.862 42.909 42.059 -0.020 0.000 1.155 2 L HN 0.017 nan 8.230 nan 0.000 0.561 3 E N 0.276 120.472 120.200 -0.007 0.000 2.136 3 E HA -0.315 4.035 4.350 -0.000 0.000 0.208 3 E C 1.673 178.273 176.600 0.001 0.000 1.035 3 E CA 2.133 58.532 56.400 -0.003 0.000 0.838 3 E CB -0.011 29.688 29.700 -0.002 0.000 0.748 3 E HN 0.497 nan 8.360 nan 0.000 0.459 4 D N 0.063 120.464 120.400 0.002 0.000 2.097 4 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 4 D C 2.065 178.369 176.300 0.007 0.000 0.989 4 D CA 0.799 54.802 54.000 0.005 0.000 0.827 4 D CB -0.118 40.684 40.800 0.004 0.000 0.966 4 D HN 0.205 nan 8.370 nan 0.000 0.456 5 L N 0.609 121.835 121.223 0.005 0.000 2.046 5 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 5 L C 2.564 179.442 176.870 0.013 0.000 1.077 5 L CA 1.268 56.114 54.840 0.010 0.000 0.747 5 L CB -0.147 41.914 42.059 0.003 0.000 0.896 5 L HN -0.031 nan 8.230 nan 0.000 0.432 6 K N -0.941 119.462 120.400 0.005 0.000 2.097 6 K HA -0.194 4.125 4.320 -0.000 0.000 0.206 6 K C 2.251 178.861 176.600 0.017 0.000 1.049 6 K CA 0.814 57.105 56.287 0.007 0.000 0.933 6 K CB -0.140 32.359 32.500 -0.002 0.000 0.717 6 K HN 0.166 nan 8.250 nan 0.000 0.442 7 R N 1.639 122.148 120.500 0.015 0.000 2.073 7 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 7 R C 2.122 178.437 176.300 0.025 0.000 1.134 7 R CA 1.602 57.713 56.100 0.019 0.000 0.952 7 R CB -0.340 29.969 30.300 0.015 0.000 0.850 7 R HN 0.376 nan 8.270 nan 0.000 0.433 8 Q N -0.333 119.481 119.800 0.023 0.000 2.030 8 Q HA -0.121 4.218 4.340 -0.000 0.000 0.204 8 Q C 2.132 178.154 176.000 0.037 0.000 0.986 8 Q CA 1.832 57.651 55.803 0.026 0.000 0.843 8 Q CB -0.182 28.570 28.738 0.025 0.000 0.904 8 Q HN 0.121 nan 8.270 nan 0.000 0.420 9 V N 1.637 121.577 119.914 0.044 0.000 2.407 9 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 9 V C 2.186 178.319 176.094 0.065 0.000 1.055 9 V CA 1.238 63.575 62.300 0.061 0.000 1.049 9 V CB -0.704 31.155 31.823 0.060 0.000 0.662 9 V HN 0.429 nan 8.190 nan 0.000 0.455 10 L N 0.558 121.813 121.223 0.054 0.000 2.017 10 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 10 L C 2.462 179.372 176.870 0.067 0.000 1.073 10 L CA 2.195 57.073 54.840 0.063 0.000 0.745 10 L CB -0.876 41.211 42.059 0.047 0.000 0.894 10 L HN 0.430 nan 8.230 nan 0.000 0.432 11 E N -0.053 120.175 120.200 0.047 0.000 2.077 11 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 11 E C 2.199 178.815 176.600 0.026 0.000 0.989 11 E CA 1.212 57.633 56.400 0.036 0.000 0.800 11 E CB -0.095 29.622 29.700 0.028 0.000 0.746 11 E HN 0.654 nan 8.360 nan 0.000 0.452 12 A N 1.981 124.819 122.820 0.030 0.000 1.865 12 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 12 A C 1.930 179.528 177.584 0.024 0.000 1.191 12 A CA 1.516 53.564 52.037 0.018 0.000 0.623 12 A CB -0.577 18.448 19.000 0.042 0.000 0.826 12 A HN 0.173 nan 8.150 nan 0.000 0.444 13 N N -0.329 118.421 118.700 0.082 0.000 2.104 13 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 13 N C 1.467 176.996 175.510 0.032 0.000 1.024 13 N CA 1.389 54.530 53.050 0.152 0.000 0.853 13 N CB -0.337 38.314 38.487 0.272 0.000 1.008 13 N HN 0.290 nan 8.380 nan 0.000 0.424 14 L N 1.213 122.461 121.223 0.041 0.000 2.275 14 L HA -0.017 4.322 4.340 -0.000 0.000 0.215 14 L C 2.271 179.069 176.870 -0.120 0.000 1.119 14 L CA 0.823 55.644 54.840 -0.032 0.000 0.790 14 L CB -0.877 41.207 42.059 0.041 0.000 0.919 14 L HN 0.080 nan 8.230 nan 0.000 0.443 15 A N -1.449 121.312 122.820 -0.098 0.000 2.014 15 A HA -0.091 4.228 4.320 -0.000 0.000 0.218 15 A C 2.101 179.585 177.584 -0.166 0.000 1.163 15 A CA 0.794 52.758 52.037 -0.122 0.000 0.652 15 A CB -0.414 18.475 19.000 -0.185 0.000 0.808 15 A HN 0.254 nan 8.150 nan 0.000 0.449 16 L N 0.409 121.504 121.223 -0.214 0.000 1.990 16 L HA -0.126 4.214 4.340 -0.000 0.000 0.213 16 L C -0.180 176.578 176.870 -0.188 0.000 1.072 16 L CA 2.590 57.310 54.840 -0.200 0.000 0.755 16 L CB -1.606 40.320 42.059 -0.220 0.000 0.889 16 L HN 0.286 nan 8.230 nan 0.000 0.432 17 P HA -0.164 nan 4.420 nan 0.000 0.219 17 P C 1.310 178.567 177.300 -0.071 0.000 1.150 17 P CA 1.324 64.294 63.100 -0.215 0.000 0.814 17 P CB -0.016 31.493 31.700 -0.319 0.000 0.787 18 K N -0.649 119.737 120.400 -0.022 0.000 2.147 18 K HA -0.134 4.185 4.320 -0.000 0.000 0.205 18 K C 1.294 177.961 176.600 0.111 0.000 1.049 18 K CA 1.204 57.532 56.287 0.069 0.000 0.936 18 K CB -0.537 32.045 32.500 0.136 0.000 0.722 18 K HN 0.375 nan 8.250 nan 0.000 0.446 19 H N 0.660 119.692 119.070 -0.063 0.000 2.519 19 H HA 0.173 4.729 4.556 -0.000 0.000 0.289 19 H C -0.321 174.984 175.328 -0.038 0.000 1.040 19 H CA -0.463 55.557 56.048 -0.047 0.000 1.165 19 H CB -0.259 29.480 29.762 -0.038 0.000 1.462 19 H HN 0.149 nan 8.280 nan 0.000 0.555 20 N N 0.623 119.354 118.700 0.053 0.000 2.721 20 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 20 N C 0.353 175.900 175.510 0.061 0.000 1.072 20 N CA 0.483 53.553 53.050 0.034 0.000 0.710 20 N CB -1.276 37.222 38.487 0.020 0.000 0.993 20 N HN 0.481 nan 8.380 nan 0.000 0.547 21 L N -1.038 120.218 121.223 0.056 0.000 2.585 21 L HA 0.254 4.593 4.340 -0.000 0.000 0.226 21 L C 0.888 177.805 176.870 0.078 0.000 1.113 21 L CA 0.171 55.048 54.840 0.063 0.000 0.876 21 L CB 0.498 42.579 42.059 0.036 0.000 1.072 21 L HN 0.140 nan 8.230 nan 0.000 0.468 22 V N -1.799 118.153 119.914 0.064 0.000 3.258 22 V HA 0.562 4.682 4.120 -0.000 0.000 0.299 22 V C -1.172 174.945 176.094 0.038 0.000 1.376 22 V CA -0.260 62.110 62.300 0.117 0.000 1.063 22 V CB 2.690 34.582 31.823 0.116 0.000 1.103 22 V HN 0.015 nan 8.190 nan 0.000 0.451 23 T N 3.039 117.569 114.554 -0.041 0.000 2.883 23 T HA 0.730 5.079 4.350 -0.000 0.000 0.296 23 T C -0.080 174.291 174.700 -0.549 0.000 1.117 23 T CA 0.141 62.072 62.100 -0.281 0.000 1.006 23 T CB 1.599 70.241 68.868 -0.377 0.000 1.191 23 T HN 1.016 nan 8.240 nan 0.000 0.508 24 L N -0.124 120.833 121.223 -0.443 0.000 6.032 24 L HA -0.317 4.023 4.340 -0.000 0.000 0.053 24 L C 1.691 178.421 176.870 -0.233 0.000 2.286 24 L CA 1.822 56.408 54.840 -0.424 0.000 1.682 24 L CB -1.662 39.945 42.059 -0.753 0.000 2.737 24 L HN 0.946 nan 8.230 nan 0.000 0.986 25 T N -3.911 110.475 114.554 -0.279 0.000 3.129 25 T HA 0.216 4.565 4.350 -0.000 0.000 0.267 25 T C 0.047 174.803 174.700 0.094 0.000 1.018 25 T CA -0.560 61.472 62.100 -0.113 0.000 0.903 25 T CB -0.131 68.668 68.868 -0.114 0.000 1.067 25 T HN 0.291 nan 8.240 nan 0.000 0.549 26 W N 2.124 123.453 121.300 0.049 0.000 2.034 26 W HA 0.524 5.184 4.660 -0.000 0.000 0.357 26 W C 1.240 177.787 176.519 0.047 0.000 1.326 26 W CA 0.563 57.885 57.345 -0.039 0.000 1.318 26 W CB -0.808 28.556 29.460 -0.159 0.000 1.193 26 W HN 0.711 nan 8.180 nan 0.000 0.620 27 G N 1.773 110.683 108.800 0.183 0.000 2.733 27 G HA2 0.068 4.028 3.960 -0.000 0.000 0.686 27 G HA3 0.068 4.028 3.960 -0.000 0.000 0.686 27 G C -1.017 174.045 174.900 0.270 0.000 1.373 27 G CA -0.464 44.728 45.100 0.152 0.000 0.838 27 G HN 1.353 nan 8.290 nan 0.000 0.588 28 N N -2.278 116.590 118.700 0.280 0.000 2.928 28 N HA 0.566 5.305 4.740 -0.000 0.000 0.247 28 N C -1.148 174.548 175.510 0.310 0.000 1.141 28 N CA -0.444 52.789 53.050 0.304 0.000 0.977 28 N CB 1.628 40.312 38.487 0.328 0.000 1.663 28 N HN 1.023 nan 8.380 nan 0.000 0.509 29 V N 0.144 120.192 119.914 0.223 0.000 2.769 29 V HA 0.932 5.052 4.120 -0.000 0.000 0.312 29 V C -0.381 175.788 176.094 0.125 0.000 1.061 29 V CA -0.540 61.883 62.300 0.206 0.000 0.931 29 V CB 1.688 33.610 31.823 0.164 0.000 1.010 29 V HN 1.069 nan 8.190 nan 0.000 0.433 30 S N 1.903 117.701 115.700 0.163 0.000 2.564 30 S HA 0.963 5.433 4.470 -0.000 0.000 0.274 30 S C -0.819 173.980 174.600 0.331 0.000 1.124 30 S CA -0.308 58.015 58.200 0.205 0.000 0.869 30 S CB 2.210 65.522 63.200 0.187 0.000 1.105 30 S HN 1.619 nan 8.310 nan 0.000 0.472 31 A N 1.070 124.066 122.820 0.293 0.000 2.435 31 A HA 0.874 5.194 4.320 -0.000 0.000 0.304 31 A C -0.725 176.921 177.584 0.103 0.000 1.064 31 A CA -0.858 51.317 52.037 0.229 0.000 0.727 31 A CB 1.694 20.772 19.000 0.130 0.000 1.284 31 A HN 1.397 nan 8.150 nan 0.000 0.415 32 V N 0.560 120.439 119.914 -0.058 0.000 2.966 32 V HA 0.703 4.823 4.120 -0.000 0.000 0.317 32 V C -1.132 174.898 176.094 -0.107 0.000 1.070 32 V CA -0.335 61.801 62.300 -0.273 0.000 1.008 32 V CB 1.930 33.328 31.823 -0.708 0.000 1.070 32 V HN 0.948 nan 8.190 nan 0.000 0.457 33 D N 2.206 122.546 120.400 -0.100 0.000 2.363 33 D HA 0.374 5.014 4.640 -0.000 0.000 0.258 33 D C 0.781 177.050 176.300 -0.052 0.000 1.259 33 D CA -0.479 53.492 54.000 -0.050 0.000 0.921 33 D CB 1.182 41.964 40.800 -0.030 0.000 1.201 33 D HN 0.400 nan 8.370 nan 0.000 0.524 34 R N 1.147 121.615 120.500 -0.052 0.000 2.094 34 R HA -0.143 4.196 4.340 -0.000 0.000 0.239 34 R C 1.605 177.893 176.300 -0.021 0.000 1.137 34 R CA 1.769 57.845 56.100 -0.039 0.000 0.943 34 R CB -0.064 30.221 30.300 -0.024 0.000 0.850 34 R HN 0.509 nan 8.270 nan 0.000 0.433 35 E N -0.453 119.738 120.200 -0.015 0.000 2.070 35 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 35 E C 1.820 178.416 176.600 -0.008 0.000 1.004 35 E CA 1.063 57.457 56.400 -0.009 0.000 0.805 35 E CB -0.087 29.609 29.700 -0.007 0.000 0.744 35 E HN 0.091 nan 8.360 nan 0.000 0.451 36 R N -0.243 120.251 120.500 -0.011 0.000 2.313 36 R HA 0.031 4.371 4.340 -0.000 0.000 0.199 36 R C 0.823 177.121 176.300 -0.003 0.000 0.958 36 R CA 0.676 56.771 56.100 -0.008 0.000 1.047 36 R CB -0.233 30.059 30.300 -0.012 0.000 0.955 36 R HN 0.323 nan 8.270 nan 0.000 0.481 37 G N 1.143 109.941 108.800 -0.004 0.000 2.338 37 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.296 37 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.296 37 G C -0.202 174.717 174.900 0.033 0.000 1.040 37 G CA 0.746 45.852 45.100 0.010 0.000 1.004 37 G HN 0.295 nan 8.290 nan 0.000 0.509 38 V N -0.134 119.796 119.914 0.027 0.000 3.216 38 V HA 0.905 5.025 4.120 -0.000 0.000 0.302 38 V C -1.125 175.014 176.094 0.076 0.000 1.286 38 V CA -0.687 61.646 62.300 0.055 0.000 1.048 38 V CB 2.161 33.973 31.823 -0.018 0.000 1.081 38 V HN 1.323 nan 8.190 nan 0.000 0.442 39 F N 2.979 122.849 119.950 -0.133 0.000 2.588 39 F HA 0.908 5.435 4.527 -0.001 0.000 0.310 39 F C -1.206 174.556 175.800 -0.063 0.000 1.082 39 F CA -1.198 56.697 58.000 -0.175 0.000 0.929 39 F CB 1.454 40.254 39.000 -0.335 0.000 1.254 39 F HN 0.267 nan 8.300 nan 0.000 0.455 40 V N 4.584 124.466 119.914 -0.052 0.000 2.427 40 V HA 0.568 4.688 4.120 -0.000 0.000 0.286 40 V C -0.188 175.902 176.094 -0.007 0.000 1.034 40 V CA -0.660 61.577 62.300 -0.106 0.000 0.893 40 V CB 1.322 33.124 31.823 -0.035 0.000 0.982 40 V HN 0.925 nan 8.190 nan 0.000 0.452 41 I N 2.854 123.378 120.570 -0.077 0.000 2.969 41 I HA 0.486 4.655 4.170 -0.000 0.000 0.307 41 I C 0.031 176.146 176.117 -0.003 0.000 1.149 41 I CA -0.999 60.296 61.300 -0.007 0.000 1.008 41 I CB 2.045 40.049 38.000 0.006 0.000 1.232 41 I HN 0.681 nan 8.210 nan 0.000 0.435 42 K N 6.531 126.952 120.400 0.033 0.000 2.469 42 K HA 0.220 4.539 4.320 -0.000 0.000 0.274 42 K C -2.423 174.193 176.600 0.027 0.000 0.983 42 K CA -0.820 55.495 56.287 0.046 0.000 0.974 42 K CB 0.495 33.050 32.500 0.092 0.000 0.913 42 K HN 0.291 nan 8.250 nan 0.000 0.493 43 P HA 0.034 nan 4.420 nan 0.000 0.279 43 P C -1.053 176.248 177.300 0.002 0.000 1.252 43 P CA -0.526 62.574 63.100 0.000 0.000 0.811 43 P CB 1.494 33.186 31.700 -0.014 0.000 1.035 44 S N 0.278 115.989 115.700 0.018 0.000 2.525 44 S HA 0.515 4.985 4.470 -0.000 0.000 0.278 44 S C 0.949 175.552 174.600 0.005 0.000 1.234 44 S CA 0.547 58.764 58.200 0.027 0.000 1.058 44 S CB -0.936 62.298 63.200 0.057 0.000 0.983 44 S HN 0.881 nan 8.310 nan 0.000 0.495 45 G N 2.477 111.274 108.800 -0.006 0.000 2.182 45 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.248 45 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.248 45 G C -0.329 174.545 174.900 -0.043 0.000 1.042 45 G CA 0.096 45.186 45.100 -0.016 0.000 0.775 45 G HN 1.135 nan 8.290 nan 0.000 0.501 46 V N 0.488 120.351 119.914 -0.085 0.000 2.569 46 V HA 0.378 4.498 4.120 -0.000 0.000 0.301 46 V C -0.180 175.807 176.094 -0.179 0.000 1.044 46 V CA -1.442 60.798 62.300 -0.100 0.000 0.874 46 V CB 1.854 33.629 31.823 -0.081 0.000 1.002 46 V HN 0.270 nan 8.190 nan 0.000 0.424 47 D N 2.310 122.631 120.400 -0.131 0.000 2.423 47 D HA 0.074 4.714 4.640 -0.000 0.000 0.238 47 D C 0.614 176.837 176.300 -0.130 0.000 1.142 47 D CA 0.228 54.142 54.000 -0.143 0.000 0.884 47 D CB 1.127 41.895 40.800 -0.053 0.000 1.199 47 D HN 0.538 nan 8.370 nan 0.000 0.438 48 Y N 0.676 120.971 120.300 -0.008 0.000 2.274 48 Y HA -0.203 4.347 4.550 -0.000 0.000 0.290 48 Y C 2.574 178.474 175.900 0.000 0.000 1.145 48 Y CA 1.228 59.328 58.100 -0.000 0.000 1.203 48 Y CB -0.358 38.100 38.460 -0.003 0.000 0.984 48 Y HN 0.333 nan 8.280 nan 0.000 0.533 49 S N -1.251 114.530 115.700 0.134 0.000 2.607 49 S HA 0.000 4.470 4.470 -0.000 0.000 0.224 49 S C 1.276 175.904 174.600 0.046 0.000 0.969 49 S CA 0.700 58.946 58.200 0.078 0.000 0.927 49 S CB -0.275 62.956 63.200 0.052 0.000 0.772 49 S HN 0.294 nan 8.310 nan 0.000 0.533 50 I N -0.102 120.488 120.570 0.034 0.000 4.456 50 I HA 0.365 4.534 4.170 -0.000 0.000 0.329 50 I C 0.735 176.861 176.117 0.016 0.000 1.313 50 I CA -0.168 61.142 61.300 0.017 0.000 1.205 50 I CB -0.912 37.089 38.000 0.001 0.000 1.179 50 I HN 0.370 nan 8.210 nan 0.000 0.419 51 M N 3.024 122.638 119.600 0.023 0.000 2.261 51 M HA 0.028 4.507 4.480 -0.000 0.000 0.350 51 M C 0.269 176.589 176.300 0.034 0.000 1.343 51 M CA 0.911 56.226 55.300 0.024 0.000 1.003 51 M CB 0.230 32.858 32.600 0.046 0.000 1.848 51 M HN 0.371 nan 8.290 nan 0.000 0.456 52 T N 1.737 116.304 114.554 0.022 0.000 2.916 52 T HA 0.679 5.028 4.350 -0.000 0.000 0.292 52 T C 0.741 175.452 174.700 0.019 0.000 1.055 52 T CA -0.515 61.598 62.100 0.021 0.000 1.009 52 T CB 1.624 70.500 68.868 0.013 0.000 1.118 52 T HN 0.676 nan 8.240 nan 0.000 0.497 53 A N 0.742 123.573 122.820 0.018 0.000 2.032 53 A HA -0.096 4.223 4.320 -0.000 0.000 0.221 53 A C 1.604 179.191 177.584 0.005 0.000 1.165 53 A CA 2.148 54.193 52.037 0.014 0.000 0.645 53 A CB -1.226 17.782 19.000 0.013 0.000 0.807 53 A HN 0.927 nan 8.150 nan 0.000 0.453 54 D N 0.086 120.488 120.400 0.003 0.000 2.219 54 D HA -0.073 4.566 4.640 -0.000 0.000 0.205 54 D C 1.041 177.337 176.300 -0.007 0.000 0.970 54 D CA 1.147 55.145 54.000 -0.003 0.000 0.851 54 D CB -0.187 40.611 40.800 -0.002 0.000 0.943 54 D HN 0.385 nan 8.370 nan 0.000 0.488 55 D N -0.065 120.333 120.400 -0.004 0.000 2.264 55 D HA -0.054 4.586 4.640 -0.000 0.000 0.208 55 D C 0.654 176.947 176.300 -0.011 0.000 0.966 55 D CA 0.463 54.459 54.000 -0.007 0.000 0.864 55 D CB -0.058 40.738 40.800 -0.006 0.000 0.933 55 D HN 0.165 nan 8.370 nan 0.000 0.499 56 M N 0.699 120.294 119.600 -0.008 0.000 2.252 56 M HA 0.067 4.547 4.480 -0.000 0.000 0.333 56 M C 0.213 176.490 176.300 -0.038 0.000 1.111 56 M CA -0.174 55.117 55.300 -0.016 0.000 1.140 56 M CB 0.513 33.108 32.600 -0.009 0.000 1.538 56 M HN -0.328 nan 8.290 nan 0.000 0.448 57 V N 3.147 123.025 119.914 -0.061 0.000 2.513 57 V HA 0.482 4.602 4.120 -0.000 0.000 0.299 57 V C -0.209 175.785 176.094 -0.167 0.000 1.035 57 V CA -0.919 61.324 62.300 -0.094 0.000 0.889 57 V CB 2.166 33.937 31.823 -0.086 0.000 0.988 57 V HN 0.633 nan 8.190 nan 0.000 0.440 58 V N 5.240 125.055 119.914 -0.165 0.000 2.394 58 V HA 0.532 4.652 4.120 -0.000 0.000 0.282 58 V C -0.167 175.759 176.094 -0.279 0.000 1.031 58 V CA -0.401 61.768 62.300 -0.218 0.000 0.881 58 V CB 1.471 33.217 31.823 -0.128 0.000 0.982 58 V HN 0.599 nan 8.190 nan 0.000 0.451 59 V N 3.224 122.838 119.914 -0.500 0.000 2.735 59 V HA 0.451 4.571 4.120 -0.000 0.000 0.310 59 V C 0.250 176.219 176.094 -0.207 0.000 1.061 59 V CA -0.601 61.438 62.300 -0.436 0.000 0.913 59 V CB 2.241 33.649 31.823 -0.692 0.000 1.005 59 V HN 0.875 nan 8.190 nan 0.000 0.428 60 S N 3.275 118.975 115.700 0.001 0.000 2.510 60 S HA 0.291 4.760 4.470 -0.000 0.000 0.279 60 S C 1.145 175.901 174.600 0.260 0.000 1.284 60 S CA -0.380 57.882 58.200 0.102 0.000 1.059 60 S CB 0.123 63.364 63.200 0.069 0.000 0.901 60 S HN 0.537 nan 8.310 nan 0.000 0.491 61 I N 4.000 124.727 120.570 0.261 0.000 2.252 61 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 61 I C 2.603 178.827 176.117 0.179 0.000 1.102 61 I CA 1.486 62.932 61.300 0.243 0.000 1.385 61 I CB -0.287 37.781 38.000 0.112 0.000 1.064 61 I HN 0.840 nan 8.210 nan 0.000 0.414 62 E N 1.137 121.413 120.200 0.128 0.000 2.046 62 E HA -0.226 4.123 4.350 -0.000 0.000 0.190 62 E C 1.927 178.589 176.600 0.104 0.000 0.982 62 E CA 2.163 58.623 56.400 0.100 0.000 0.800 62 E CB -0.009 29.728 29.700 0.061 0.000 0.756 62 E HN 0.507 nan 8.360 nan 0.000 0.449 63 T N -3.866 110.747 114.554 0.099 0.000 3.022 63 T HA 0.322 4.672 4.350 -0.000 0.000 0.250 63 T C 1.456 176.219 174.700 0.105 0.000 1.060 63 T CA 0.534 62.678 62.100 0.074 0.000 1.013 63 T CB 0.531 69.425 68.868 0.043 0.000 0.982 63 T HN 0.388 nan 8.240 nan 0.000 0.508 64 G N 1.195 110.103 108.800 0.180 0.000 2.166 64 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 64 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 64 G C -0.135 174.846 174.900 0.136 0.000 0.986 64 G CA 0.435 45.673 45.100 0.230 0.000 0.683 64 G HN 0.776 nan 8.290 nan 0.000 0.527 65 E N -0.412 119.838 120.200 0.083 0.000 2.313 65 E HA 0.543 4.893 4.350 -0.000 0.000 0.272 65 E C 0.526 177.130 176.600 0.008 0.000 1.038 65 E CA -0.499 55.925 56.400 0.039 0.000 0.863 65 E CB 1.524 31.239 29.700 0.025 0.000 1.060 65 E HN 0.590 nan 8.360 nan 0.000 0.402 66 V N 6.092 126.001 119.914 -0.008 0.000 2.446 66 V HA 0.037 4.156 4.120 -0.000 0.000 0.276 66 V C 0.586 176.657 176.094 -0.039 0.000 1.030 66 V CA 0.198 62.473 62.300 -0.041 0.000 1.033 66 V CB 0.736 32.540 31.823 -0.032 0.000 0.993 66 V HN 0.720 nan 8.190 nan 0.000 0.477 67 V N 5.596 125.475 119.914 -0.058 0.000 2.649 67 V HA 0.208 4.328 4.120 -0.000 0.000 0.248 67 V C 0.886 176.955 176.094 -0.042 0.000 1.054 67 V CA 1.351 63.625 62.300 -0.044 0.000 1.073 67 V CB -0.325 31.469 31.823 -0.049 0.000 0.699 67 V HN 0.961 nan 8.190 nan 0.000 0.463 68 E N -1.211 118.957 120.200 -0.054 0.000 2.378 68 E HA 0.506 4.855 4.350 -0.000 0.000 0.283 68 E C -0.805 175.766 176.600 -0.048 0.000 0.979 68 E CA 0.185 56.558 56.400 -0.044 0.000 0.795 68 E CB 2.058 31.734 29.700 -0.041 0.000 1.221 68 E HN 0.292 nan 8.360 nan 0.000 0.428 69 G N 1.105 109.884 108.800 -0.034 0.000 2.397 69 G HA2 0.304 4.264 3.960 -0.000 0.000 0.453 69 G HA3 0.304 4.264 3.960 -0.000 0.000 0.453 69 G C -0.088 174.799 174.900 -0.022 0.000 1.579 69 G CA -0.097 44.985 45.100 -0.031 0.000 0.906 69 G HN 0.620 nan 8.290 nan 0.000 0.675 70 A N 1.202 124.012 122.820 -0.017 0.000 2.072 70 A HA 0.420 4.739 4.320 -0.000 0.000 0.216 70 A C 1.269 178.848 177.584 -0.009 0.000 1.156 70 A CA 1.331 53.361 52.037 -0.011 0.000 0.701 70 A CB 0.038 19.032 19.000 -0.009 0.000 0.816 70 A HN 0.574 nan 8.150 nan 0.000 0.458 71 K N 0.127 120.521 120.400 -0.011 0.000 2.139 71 K HA 0.322 4.641 4.320 -0.000 0.000 0.243 71 K C -0.121 176.476 176.600 -0.005 0.000 0.983 71 K CA -0.751 55.532 56.287 -0.007 0.000 0.890 71 K CB 1.229 33.723 32.500 -0.009 0.000 1.090 71 K HN 0.140 nan 8.250 nan 0.000 0.445 72 K N 3.216 123.619 120.400 0.005 0.000 2.298 72 K HA 0.160 4.480 4.320 -0.000 0.000 0.280 72 K C -2.271 174.341 176.600 0.019 0.000 1.032 72 K CA -1.439 54.857 56.287 0.015 0.000 0.958 72 K CB 0.679 33.194 32.500 0.026 0.000 0.978 72 K HN 0.308 nan 8.250 nan 0.000 0.472 73 P HA -0.036 nan 4.420 nan 0.000 0.274 73 P C -0.453 176.893 177.300 0.077 0.000 1.246 73 P CA -0.353 62.767 63.100 0.033 0.000 0.795 73 P CB 0.779 32.493 31.700 0.023 0.000 1.006 74 S N 0.365 116.125 115.700 0.100 0.000 2.558 74 S HA -0.017 4.452 4.470 -0.000 0.000 0.291 74 S C 1.670 176.381 174.600 0.185 0.000 1.306 74 S CA 0.236 58.525 58.200 0.148 0.000 1.056 74 S CB -0.356 62.959 63.200 0.191 0.000 0.836 74 S HN 0.528 nan 8.310 nan 0.000 0.504 75 S N 2.497 118.307 115.700 0.183 0.000 2.500 75 S HA -0.066 4.403 4.470 -0.000 0.000 0.239 75 S C 0.703 175.440 174.600 0.228 0.000 0.989 75 S CA 0.981 59.295 58.200 0.190 0.000 0.951 75 S CB -0.203 63.104 63.200 0.179 0.000 0.759 75 S HN 0.758 nan 8.310 nan 0.000 0.523 76 D N 1.086 121.653 120.400 0.278 0.000 2.339 76 D HA 0.160 4.800 4.640 -0.000 0.000 0.217 76 D C 1.459 178.000 176.300 0.401 0.000 1.050 76 D CA 0.349 54.531 54.000 0.303 0.000 0.856 76 D CB -0.219 40.791 40.800 0.350 0.000 0.922 76 D HN 0.369 nan 8.370 nan 0.000 0.518 77 T N 1.226 116.018 114.554 0.398 0.000 2.653 77 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 77 T C -0.788 174.143 174.700 0.384 0.000 1.035 77 T CA 1.235 63.613 62.100 0.463 0.000 1.154 77 T CB -1.003 68.087 68.868 0.369 0.000 0.862 77 T HN 0.233 nan 8.240 nan 0.000 0.441 78 P HA -0.061 nan 4.420 nan 0.000 0.216 78 P C 1.619 178.896 177.300 -0.039 0.000 1.150 78 P CA 1.238 64.492 63.100 0.257 0.000 0.837 78 P CB -0.268 31.628 31.700 0.326 0.000 0.786 79 T N -1.757 112.725 114.554 -0.119 0.000 2.746 79 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 79 T C 1.608 176.006 174.700 -0.504 0.000 1.039 79 T CA 1.231 63.084 62.100 -0.411 0.000 1.142 79 T CB -0.981 67.595 68.868 -0.486 0.000 0.866 79 T HN 0.260 nan 8.240 nan 0.000 0.444 80 H N 0.987 119.894 119.070 -0.271 0.000 2.290 80 H HA -0.023 4.533 4.556 -0.000 0.000 0.298 80 H C 2.669 177.622 175.328 -0.625 0.000 1.087 80 H CA 1.730 57.535 56.048 -0.404 0.000 1.291 80 H CB -0.233 29.457 29.762 -0.120 0.000 1.369 80 H HN 0.251 nan 8.280 nan 0.000 0.492 81 R N 0.825 121.121 120.500 -0.340 0.000 2.094 81 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 81 R C 2.433 178.473 176.300 -0.432 0.000 1.137 81 R CA 1.347 57.234 56.100 -0.355 0.000 0.943 81 R CB -0.407 29.903 30.300 0.017 0.000 0.850 81 R HN 0.196 nan 8.270 nan 0.000 0.433 82 L N 1.371 122.167 121.223 -0.713 0.000 2.012 82 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 82 L C 2.159 178.552 176.870 -0.794 0.000 1.073 82 L CA 1.787 56.028 54.840 -0.998 0.000 0.748 82 L CB -0.913 40.318 42.059 -1.381 0.000 0.891 82 L HN 0.393 nan 8.230 nan 0.000 0.431 83 L N -1.494 119.256 121.223 -0.788 0.000 2.046 83 L HA -0.285 4.054 4.340 -0.000 0.000 0.208 83 L C 2.626 179.068 176.870 -0.714 0.000 1.077 83 L CA 1.249 55.573 54.840 -0.860 0.000 0.747 83 L CB -0.811 40.801 42.059 -0.745 0.000 0.896 83 L HN 0.205 nan 8.230 nan 0.000 0.432 84 Y N 0.462 120.478 120.300 -0.472 0.000 2.224 84 Y HA -0.255 4.295 4.550 -0.000 0.000 0.289 84 Y C 2.794 178.499 175.900 -0.325 0.000 1.146 84 Y CA 1.146 59.037 58.100 -0.347 0.000 1.182 84 Y CB -0.578 37.676 38.460 -0.344 0.000 0.983 84 Y HN 0.258 nan 8.280 nan 0.000 0.524 85 Q N -0.855 118.815 119.800 -0.216 0.000 2.079 85 Q HA -0.108 4.231 4.340 -0.000 0.000 0.200 85 Q C 2.554 178.371 176.000 -0.306 0.000 0.974 85 Q CA 1.291 56.972 55.803 -0.205 0.000 0.840 85 Q CB -0.353 28.277 28.738 -0.180 0.000 0.898 85 Q HN 0.477 nan 8.270 nan 0.000 0.430 86 A N 0.571 123.047 122.820 -0.574 0.000 1.929 86 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 86 A C 0.303 177.476 177.584 -0.686 0.000 1.176 86 A CA 0.734 52.312 52.037 -0.766 0.000 0.628 86 A CB 0.060 18.305 19.000 -1.258 0.000 0.816 86 A HN 0.227 nan 8.150 nan 0.000 0.444 87 F N -0.848 118.914 119.950 -0.314 0.000 2.359 87 F HA 0.417 4.944 4.527 -0.000 0.000 0.369 87 F C -2.073 173.613 175.800 -0.190 0.000 1.084 87 F CA -3.039 54.778 58.000 -0.306 0.000 1.096 87 F CB 0.984 39.655 39.000 -0.547 0.000 1.335 87 F HN -0.022 nan 8.300 nan 0.000 0.457 88 P HA -0.177 nan 4.420 nan 0.000 0.216 88 P C 1.676 179.005 177.300 0.047 0.000 1.150 88 P CA 1.808 64.924 63.100 0.028 0.000 0.837 88 P CB 0.191 31.904 31.700 0.022 0.000 0.786 89 S N 0.102 115.835 115.700 0.054 0.000 2.399 89 S HA -0.112 4.357 4.470 -0.000 0.000 0.231 89 S C 1.186 175.834 174.600 0.080 0.000 1.022 89 S CA 0.370 58.607 58.200 0.062 0.000 0.983 89 S CB -1.612 61.628 63.200 0.066 0.000 0.803 89 S HN 0.274 nan 8.310 nan 0.000 0.480 90 I N -0.494 120.114 120.570 0.065 0.000 2.634 90 I HA 0.621 4.791 4.170 -0.000 0.000 0.284 90 I C 1.031 177.270 176.117 0.204 0.000 1.124 90 I CA -0.070 61.297 61.300 0.111 0.000 1.417 90 I CB 0.778 38.755 38.000 -0.038 0.000 1.396 90 I HN 0.107 nan 8.210 nan 0.000 0.571 91 G N 3.855 112.793 108.800 0.230 0.000 3.104 91 G HA2 0.546 4.506 3.960 -0.000 0.000 0.237 91 G HA3 0.546 4.506 3.960 -0.000 0.000 0.237 91 G C 0.280 175.366 174.900 0.310 0.000 1.035 91 G CA 0.215 45.450 45.100 0.225 0.000 0.844 91 G HN 1.042 nan 8.290 nan 0.000 0.531 92 G N -0.062 108.946 108.800 0.347 0.000 2.733 92 G HA2 0.578 4.538 3.960 -0.000 0.000 0.297 92 G HA3 0.578 4.538 3.960 -0.000 0.000 0.297 92 G C -1.633 173.471 174.900 0.339 0.000 1.422 92 G CA -0.601 44.704 45.100 0.341 0.000 0.942 92 G HN 0.120 nan 8.290 nan 0.000 0.510 93 I N 0.835 121.612 120.570 0.345 0.000 2.582 93 I HA 0.530 4.700 4.170 -0.000 0.000 0.292 93 I C -0.735 175.635 176.117 0.422 0.000 1.066 93 I CA -1.197 60.325 61.300 0.370 0.000 1.053 93 I CB 2.582 40.765 38.000 0.306 0.000 1.241 93 I HN 0.169 nan 8.210 nan 0.000 0.421 94 V N 4.238 124.381 119.914 0.382 0.000 2.588 94 V HA 0.390 4.509 4.120 -0.000 0.000 0.304 94 V C -1.153 175.121 176.094 0.300 0.000 1.042 94 V CA -0.625 61.864 62.300 0.315 0.000 0.877 94 V CB 1.954 33.885 31.823 0.179 0.000 0.996 94 V HN 0.694 nan 8.190 nan 0.000 0.425 95 H N 2.883 122.041 119.070 0.147 0.000 2.609 95 H HA 0.824 5.380 4.556 -0.000 0.000 0.344 95 H C -0.305 174.979 175.328 -0.072 0.000 1.040 95 H CA 0.169 56.132 56.048 -0.142 0.000 1.216 95 H CB 1.881 31.514 29.762 -0.215 0.000 1.529 95 H HN 0.855 nan 8.280 nan 0.000 0.519 96 T N 0.877 115.035 114.554 -0.661 0.000 2.787 96 T HA 0.308 4.657 4.350 -0.000 0.000 0.297 96 T C -0.413 174.100 174.700 -0.311 0.000 1.221 96 T CA -0.917 60.947 62.100 -0.393 0.000 1.006 96 T CB 1.325 70.125 68.868 -0.114 0.000 1.328 96 T HN 0.815 nan 8.240 nan 0.000 0.509 97 H N 0.784 119.690 119.070 -0.274 0.000 2.528 97 H HA 0.352 4.907 4.556 -0.000 0.000 0.256 97 H C 0.368 175.664 175.328 -0.053 0.000 1.204 97 H CA -0.724 55.197 56.048 -0.212 0.000 0.955 97 H CB 0.294 29.905 29.762 -0.252 0.000 1.817 97 H HN 0.759 nan 8.280 nan 0.000 0.579 98 S N 0.511 116.250 115.700 0.065 0.000 2.596 98 S HA -0.054 4.416 4.470 -0.000 0.000 0.298 98 S C 1.352 176.003 174.600 0.086 0.000 1.255 98 S CA -0.414 57.843 58.200 0.094 0.000 1.083 98 S CB 1.215 64.460 63.200 0.075 0.000 0.837 98 S HN 0.507 nan 8.310 nan 0.000 0.499 99 R N 2.365 122.918 120.500 0.088 0.000 2.259 99 R HA -0.285 4.055 4.340 -0.000 0.000 0.247 99 R C 1.798 178.022 176.300 -0.126 0.000 1.114 99 R CA 2.873 58.950 56.100 -0.039 0.000 0.926 99 R CB -0.882 29.353 30.300 -0.109 0.000 0.937 99 R HN 0.876 nan 8.270 nan 0.000 0.434 100 H N -1.235 117.927 119.070 0.153 0.000 2.428 100 H HA 0.131 4.687 4.556 -0.000 0.000 0.296 100 H C 1.880 177.343 175.328 0.225 0.000 1.062 100 H CA 1.117 57.282 56.048 0.195 0.000 1.350 100 H CB -0.151 29.788 29.762 0.295 0.000 1.403 100 H HN 0.390 nan 8.280 nan 0.000 0.533 101 A N 0.137 123.089 122.820 0.221 0.000 1.930 101 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 101 A C 2.271 179.905 177.584 0.084 0.000 1.175 101 A CA 1.898 54.002 52.037 0.112 0.000 0.627 101 A CB -0.836 18.162 19.000 -0.004 0.000 0.815 101 A HN 0.399 nan 8.150 nan 0.000 0.443 102 T N 0.292 114.857 114.554 0.018 0.000 2.867 102 T HA -0.039 4.310 4.350 -0.000 0.000 0.268 102 T C 1.727 176.404 174.700 -0.038 0.000 1.057 102 T CA 1.285 63.349 62.100 -0.060 0.000 1.136 102 T CB -0.377 68.421 68.868 -0.116 0.000 0.874 102 T HN 0.428 nan 8.240 nan 0.000 0.466 103 I N -0.606 119.955 120.570 -0.014 0.000 2.226 103 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 103 I C 2.139 178.201 176.117 -0.093 0.000 1.100 103 I CA 1.412 62.658 61.300 -0.090 0.000 1.374 103 I CB -0.263 37.648 38.000 -0.147 0.000 1.057 103 I HN 0.332 nan 8.210 nan 0.000 0.413 104 W N 0.612 121.843 121.300 -0.115 0.000 2.388 104 W HA -0.105 4.555 4.660 -0.001 0.000 0.294 104 W C 2.742 179.169 176.519 -0.154 0.000 1.212 104 W CA 1.315 58.584 57.345 -0.127 0.000 1.271 104 W CB -0.595 28.796 29.460 -0.115 0.000 1.126 104 W HN 0.065 nan 8.180 nan 0.000 0.535 105 A N -0.035 122.828 122.820 0.071 0.000 1.877 105 A HA -0.270 4.049 4.320 -0.000 0.000 0.216 105 A C 1.871 179.371 177.584 -0.139 0.000 1.186 105 A CA 1.847 53.862 52.037 -0.037 0.000 0.620 105 A CB -0.856 18.121 19.000 -0.037 0.000 0.822 105 A HN 0.409 nan 8.150 nan 0.000 0.443 106 Q N -0.955 118.777 119.800 -0.113 0.000 2.167 106 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 106 Q C 2.153 178.050 176.000 -0.172 0.000 0.970 106 Q CA 1.136 56.866 55.803 -0.122 0.000 0.855 106 Q CB -0.292 28.391 28.738 -0.092 0.000 0.911 106 Q HN 0.684 nan 8.270 nan 0.000 0.438 107 A N 0.099 122.810 122.820 -0.181 0.000 2.206 107 A HA 0.197 4.516 4.320 -0.000 0.000 0.211 107 A C 1.446 178.902 177.584 -0.213 0.000 1.158 107 A CA 0.727 52.653 52.037 -0.184 0.000 0.761 107 A CB -0.484 18.377 19.000 -0.231 0.000 0.801 107 A HN 0.436 nan 8.150 nan 0.000 0.473 108 G N -0.765 107.810 108.800 -0.375 0.000 2.273 108 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.280 108 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.280 108 G C -0.117 174.712 174.900 -0.118 0.000 1.047 108 G CA 0.646 45.416 45.100 -0.550 0.000 0.869 108 G HN 0.676 nan 8.290 nan 0.000 0.502 109 Q N -0.594 119.206 119.800 0.000 0.000 2.387 109 Q HA 0.639 4.979 4.340 -0.000 0.000 0.273 109 Q C -0.219 175.903 176.000 0.203 0.000 1.089 109 Q CA -0.687 55.195 55.803 0.131 0.000 0.824 109 Q CB 1.901 30.744 28.738 0.174 0.000 1.367 109 Q HN 0.221 nan 8.270 nan 0.000 0.443 110 S N 1.195 116.965 115.700 0.116 0.000 2.586 110 S HA 0.409 4.878 4.470 -0.000 0.000 0.274 110 S C -0.029 174.477 174.600 -0.158 0.000 1.281 110 S CA -0.549 57.635 58.200 -0.027 0.000 1.035 110 S CB 0.389 63.552 63.200 -0.062 0.000 0.962 110 S HN 0.366 nan 8.310 nan 0.000 0.512 111 I N 5.201 125.488 120.570 -0.473 0.000 2.322 111 I HA 0.232 4.401 4.170 -0.000 0.000 0.292 111 I C -1.942 173.955 176.117 -0.367 0.000 1.060 111 I CA -2.013 58.768 61.300 -0.865 0.000 1.309 111 I CB 0.604 37.968 38.000 -1.059 0.000 1.415 111 I HN 0.312 nan 8.210 nan 0.000 0.492 112 P HA 0.144 nan 4.420 nan 0.000 0.277 112 P C -0.660 176.542 177.300 -0.162 0.000 1.240 112 P CA -0.481 62.533 63.100 -0.143 0.000 0.798 112 P CB 1.213 32.864 31.700 -0.082 0.000 0.979 113 A N 2.295 124.899 122.820 -0.361 0.000 2.350 113 A HA 0.387 4.707 4.320 -0.000 0.000 0.293 113 A C 1.103 178.501 177.584 -0.309 0.000 1.231 113 A CA 0.066 51.664 52.037 -0.731 0.000 0.883 113 A CB -0.782 17.703 19.000 -0.859 0.000 1.133 113 A HN 0.611 nan 8.150 nan 0.000 0.533 114 T N -0.377 114.078 114.554 -0.164 0.000 3.091 114 T HA 0.521 4.871 4.350 -0.000 0.000 0.277 114 T C 0.542 175.223 174.700 -0.032 0.000 0.996 114 T CA 0.322 62.381 62.100 -0.068 0.000 0.897 114 T CB 0.242 69.104 68.868 -0.011 0.000 1.109 114 T HN 1.238 nan 8.240 nan 0.000 0.534 115 G N 0.541 109.322 108.800 -0.033 0.000 2.704 115 G HA2 0.450 4.410 3.960 -0.000 0.000 0.293 115 G HA3 0.450 4.410 3.960 -0.000 0.000 0.293 115 G C 0.578 175.457 174.900 -0.036 0.000 1.421 115 G CA -0.046 45.049 45.100 -0.008 0.000 0.870 115 G HN 0.080 nan 8.290 nan 0.000 0.492 116 T N -2.296 112.187 114.554 -0.119 0.000 2.962 116 T HA -0.093 4.256 4.350 -0.000 0.000 0.270 116 T C 2.145 176.739 174.700 -0.176 0.000 1.088 116 T CA 2.268 64.154 62.100 -0.358 0.000 1.127 116 T CB -0.388 68.042 68.868 -0.730 0.000 0.883 116 T HN 0.348 nan 8.240 nan 0.000 0.493 117 T N 1.023 115.568 114.554 -0.015 0.000 2.684 117 T HA -0.145 4.204 4.350 -0.000 0.000 0.267 117 T C 1.615 176.451 174.700 0.226 0.000 1.036 117 T CA 1.837 63.993 62.100 0.092 0.000 1.148 117 T CB -0.578 68.333 68.868 0.073 0.000 0.863 117 T HN 0.791 nan 8.240 nan 0.000 0.436 118 H N 0.565 119.698 119.070 0.105 0.000 2.326 118 H HA 0.089 4.645 4.556 -0.001 0.000 0.301 118 H C 2.395 177.869 175.328 0.243 0.000 1.081 118 H CA 0.945 57.114 56.048 0.202 0.000 1.334 118 H CB -0.170 29.655 29.762 0.106 0.000 1.385 118 H HN 0.335 nan 8.280 nan 0.000 0.504 119 A N 0.659 123.658 122.820 0.298 0.000 2.024 119 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 119 A C 1.768 179.545 177.584 0.321 0.000 1.164 119 A CA 1.882 54.071 52.037 0.254 0.000 0.643 119 A CB -0.311 18.761 19.000 0.120 0.000 0.806 119 A HN 0.552 nan 8.150 nan 0.000 0.451 120 D N -2.254 118.294 120.400 0.248 0.000 2.312 120 D HA -0.035 4.605 4.640 -0.000 0.000 0.211 120 D C 0.810 177.047 176.300 -0.106 0.000 0.964 120 D CA 1.118 55.185 54.000 0.112 0.000 0.877 120 D CB -0.078 40.787 40.800 0.108 0.000 0.924 120 D HN 0.679 nan 8.370 nan 0.000 0.515 121 Y N -1.872 118.449 120.300 0.036 0.000 2.494 121 Y HA 0.252 4.801 4.550 -0.001 0.000 0.271 121 Y C -0.027 175.647 175.900 -0.376 0.000 1.113 121 Y CA -0.317 57.642 58.100 -0.236 0.000 1.240 121 Y CB 0.671 38.786 38.460 -0.574 0.000 1.268 121 Y HN -0.252 nan 8.280 nan 0.000 0.510 122 F N -0.801 119.422 119.950 0.454 0.000 2.507 122 F HA 0.293 4.820 4.527 -0.001 0.000 0.328 122 F C -0.691 175.260 175.800 0.252 0.000 1.136 122 F CA -1.690 56.496 58.000 0.310 0.000 0.930 122 F CB 0.657 39.745 39.000 0.147 0.000 1.166 122 F HN -0.185 nan 8.300 nan 0.000 0.436 123 Y N 3.476 123.699 120.300 -0.129 0.000 2.603 123 Y HA 0.498 5.048 4.550 -0.001 0.000 0.341 123 Y C 0.610 176.395 175.900 -0.191 0.000 1.272 123 Y CA 0.388 58.207 58.100 -0.468 0.000 1.891 123 Y CB -0.461 37.284 38.460 -1.192 0.000 1.910 123 Y HN 0.804 nan 8.280 nan 0.000 0.432 124 G N 1.377 110.033 108.800 -0.241 0.000 2.396 124 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.254 124 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.254 124 G C -0.633 174.197 174.900 -0.117 0.000 1.248 124 G CA -0.677 44.251 45.100 -0.286 0.000 1.033 124 G HN 0.334 nan 8.290 nan 0.000 0.502 125 T N 1.131 115.590 114.554 -0.159 0.000 2.867 125 T HA 0.401 4.751 4.350 -0.000 0.000 0.297 125 T C 0.987 175.603 174.700 -0.140 0.000 0.989 125 T CA 0.372 62.395 62.100 -0.127 0.000 1.159 125 T CB 0.266 69.046 68.868 -0.147 0.000 0.928 125 T HN 0.533 nan 8.240 nan 0.000 0.538 126 I N 7.413 127.871 120.570 -0.187 0.000 2.363 126 I HA 0.168 4.338 4.170 -0.000 0.000 0.292 126 I C -1.581 174.376 176.117 -0.267 0.000 1.075 126 I CA -2.158 58.939 61.300 -0.338 0.000 1.333 126 I CB 0.552 38.175 38.000 -0.629 0.000 1.415 126 I HN 0.348 nan 8.210 nan 0.000 0.502 127 P HA -0.013 nan 4.420 nan 0.000 0.271 127 P C -0.754 176.503 177.300 -0.072 0.000 1.218 127 P CA -0.336 62.664 63.100 -0.167 0.000 0.780 127 P CB 1.349 32.891 31.700 -0.263 0.000 0.901 128 C N 3.895 123.182 119.300 -0.021 0.000 2.379 128 C HA 0.527 4.987 4.460 -0.000 0.000 0.323 128 C C 0.929 175.974 174.990 0.093 0.000 1.262 128 C CA 0.013 59.056 59.018 0.041 0.000 1.581 128 C CB 0.191 27.951 27.740 0.033 0.000 2.221 128 C HN 0.786 nan 8.230 nan 0.000 0.497 129 T N 3.890 118.531 114.554 0.145 0.000 2.766 129 T HA 0.301 4.651 4.350 -0.000 0.000 0.295 129 T C 0.499 175.313 174.700 0.190 0.000 1.024 129 T CA -0.422 61.773 62.100 0.158 0.000 1.018 129 T CB 0.432 69.400 68.868 0.167 0.000 1.002 129 T HN 1.015 nan 8.240 nan 0.000 0.532 130 R N 0.786 121.360 120.500 0.124 0.000 2.652 130 R HA 0.295 4.634 4.340 -0.000 0.000 0.271 130 R C -0.288 176.005 176.300 -0.013 0.000 1.129 130 R CA -0.699 55.443 56.100 0.071 0.000 1.200 130 R CB 0.408 30.725 30.300 0.029 0.000 1.146 130 R HN 0.663 nan 8.270 nan 0.000 0.581 131 K N 0.783 121.053 120.400 -0.217 0.000 2.319 131 K HA 0.107 4.427 4.320 -0.000 0.000 0.265 131 K C 0.183 176.741 176.600 -0.070 0.000 1.000 131 K CA 0.068 56.193 56.287 -0.271 0.000 0.943 131 K CB 0.578 32.863 32.500 -0.359 0.000 0.950 131 K HN 0.443 nan 8.250 nan 0.000 0.485 132 M N 1.411 121.005 119.600 -0.009 0.000 2.255 132 M HA 0.064 4.544 4.480 -0.000 0.000 0.336 132 M C 0.688 177.002 176.300 0.023 0.000 1.135 132 M CA -0.329 54.992 55.300 0.036 0.000 1.145 132 M CB 1.173 33.830 32.600 0.096 0.000 1.473 132 M HN 0.698 nan 8.290 nan 0.000 0.462 133 T N -2.623 111.949 114.554 0.030 0.000 2.849 133 T HA 0.132 4.482 4.350 -0.000 0.000 0.284 133 T C 0.669 175.388 174.700 0.031 0.000 1.004 133 T CA -0.852 61.261 62.100 0.021 0.000 1.021 133 T CB 0.756 69.636 68.868 0.021 0.000 1.013 133 T HN 0.605 nan 8.240 nan 0.000 0.527 134 D N 1.039 121.449 120.400 0.017 0.000 2.149 134 D HA -0.111 4.528 4.640 -0.000 0.000 0.198 134 D C 2.333 178.647 176.300 0.024 0.000 0.990 134 D CA 1.567 55.575 54.000 0.015 0.000 0.839 134 D CB -0.506 40.296 40.800 0.003 0.000 0.948 134 D HN 0.758 nan 8.370 nan 0.000 0.460 135 A N 1.360 124.196 122.820 0.026 0.000 1.883 135 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 135 A C 2.113 179.729 177.584 0.053 0.000 1.186 135 A CA 1.500 53.556 52.037 0.031 0.000 0.624 135 A CB -0.521 18.495 19.000 0.026 0.000 0.822 135 A HN 0.196 nan 8.150 nan 0.000 0.444 136 E N -0.389 119.851 120.200 0.067 0.000 2.047 136 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 136 E C 1.927 178.627 176.600 0.166 0.000 0.987 136 E CA 1.248 57.710 56.400 0.103 0.000 0.799 136 E CB -0.285 29.470 29.700 0.092 0.000 0.752 136 E HN 0.704 nan 8.360 nan 0.000 0.449 137 I N 1.612 122.274 120.570 0.154 0.000 2.226 137 I HA -0.236 3.933 4.170 -0.000 0.000 0.245 137 I C 1.736 177.886 176.117 0.055 0.000 1.100 137 I CA 0.812 62.214 61.300 0.169 0.000 1.374 137 I CB -0.245 37.783 38.000 0.047 0.000 1.057 137 I HN 0.072 nan 8.210 nan 0.000 0.413 138 N N 0.844 119.564 118.700 0.033 0.000 2.467 138 N HA 0.026 4.765 4.740 -0.000 0.000 0.184 138 N C 1.072 176.604 175.510 0.036 0.000 1.106 138 N CA 0.581 53.635 53.050 0.008 0.000 0.892 138 N CB 0.213 38.699 38.487 -0.002 0.000 0.969 138 N HN 0.369 nan 8.380 nan 0.000 0.454 139 G N 0.693 109.536 108.800 0.071 0.000 3.137 139 G HA2 0.045 4.005 3.960 -0.000 0.000 0.163 139 G HA3 0.045 4.005 3.960 -0.000 0.000 0.163 139 G C 0.096 175.057 174.900 0.102 0.000 1.602 139 G CA -0.193 44.947 45.100 0.068 0.000 1.067 139 G HN 0.002 nan 8.290 nan 0.000 0.568 140 E N 0.847 121.112 120.200 0.109 0.000 1.892 140 E HA 0.129 4.479 4.350 -0.000 0.000 0.271 140 E C 0.477 177.216 176.600 0.232 0.000 1.146 140 E CA -0.573 55.912 56.400 0.142 0.000 1.096 140 E CB 0.320 30.065 29.700 0.075 0.000 1.155 140 E HN 0.451 nan 8.360 nan 0.000 0.458 141 Y N 3.107 123.458 120.300 0.085 0.000 1.967 141 Y HA -0.398 4.152 4.550 -0.000 0.000 0.260 141 Y C 1.675 177.631 175.900 0.094 0.000 1.181 141 Y CA 2.610 60.755 58.100 0.075 0.000 1.097 141 Y CB 0.024 38.514 38.460 0.050 0.000 0.934 141 Y HN 0.299 nan 8.280 nan 0.000 0.492 142 E N -0.514 119.701 120.200 0.025 0.000 2.097 142 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 142 E C 2.088 178.657 176.600 -0.052 0.000 1.000 142 E CA 1.623 57.971 56.400 -0.087 0.000 0.804 142 E CB -0.900 28.848 29.700 0.081 0.000 0.740 142 E HN 0.735 nan 8.360 nan 0.000 0.454 143 W N 1.313 122.563 121.300 -0.084 0.000 2.381 143 W HA -0.159 4.501 4.660 -0.000 0.000 0.301 143 W C 1.708 178.154 176.519 -0.121 0.000 1.205 143 W CA 1.565 58.853 57.345 -0.095 0.000 1.285 143 W CB -0.093 29.340 29.460 -0.045 0.000 1.133 143 W HN 0.093 nan 8.180 nan 0.000 0.521 144 E N -0.085 120.214 120.200 0.165 0.000 2.153 144 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 144 E C 2.171 178.718 176.600 -0.089 0.000 0.988 144 E CA 2.191 58.637 56.400 0.076 0.000 0.811 144 E CB -0.526 29.246 29.700 0.120 0.000 0.746 144 E HN 0.010 nan 8.360 nan 0.000 0.466 145 T N -0.820 113.616 114.554 -0.197 0.000 2.720 145 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 145 T C 1.726 176.242 174.700 -0.305 0.000 1.037 145 T CA 1.317 63.264 62.100 -0.254 0.000 1.144 145 T CB -0.636 68.022 68.868 -0.350 0.000 0.864 145 T HN 0.403 nan 8.240 nan 0.000 0.444 146 G N 1.899 110.448 108.800 -0.418 0.000 2.418 146 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 146 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 146 G C 1.678 176.327 174.900 -0.418 0.000 1.158 146 G CA 0.531 45.310 45.100 -0.535 0.000 0.771 146 G HN 0.394 nan 8.290 nan 0.000 0.545 147 N N 0.464 118.963 118.700 -0.336 0.000 2.120 147 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 147 N C 2.382 177.831 175.510 -0.101 0.000 1.024 147 N CA 1.265 54.194 53.050 -0.202 0.000 0.852 147 N CB -0.425 38.013 38.487 -0.081 0.000 1.003 147 N HN 0.185 nan 8.380 nan 0.000 0.424 148 V N 1.948 121.820 119.914 -0.070 0.000 2.407 148 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 148 V C 2.281 178.401 176.094 0.043 0.000 1.055 148 V CA 1.146 63.445 62.300 -0.001 0.000 1.049 148 V CB -0.406 31.425 31.823 0.014 0.000 0.662 148 V HN 0.230 nan 8.190 nan 0.000 0.455 149 I N -0.340 120.230 120.570 -0.001 0.000 2.202 149 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 149 I C 2.384 178.618 176.117 0.194 0.000 1.091 149 I CA 1.244 62.605 61.300 0.102 0.000 1.368 149 I CB -0.482 37.497 38.000 -0.035 0.000 1.058 149 I HN 0.146 nan 8.210 nan 0.000 0.410 150 V N 0.895 120.835 119.914 0.044 0.000 2.295 150 V HA -0.313 3.806 4.120 -0.000 0.000 0.246 150 V C 2.514 178.714 176.094 0.177 0.000 1.049 150 V CA 2.249 64.613 62.300 0.106 0.000 1.024 150 V CB -0.790 30.920 31.823 -0.188 0.000 0.648 150 V HN 0.521 nan 8.190 nan 0.000 0.447 151 E N 0.189 120.449 120.200 0.100 0.000 2.085 151 E HA -0.246 4.103 4.350 -0.000 0.000 0.194 151 E C 2.179 178.870 176.600 0.151 0.000 0.994 151 E CA 1.965 58.426 56.400 0.101 0.000 0.801 151 E CB -0.180 29.556 29.700 0.060 0.000 0.743 151 E HN 0.642 nan 8.360 nan 0.000 0.453 152 T N 0.390 115.065 114.554 0.202 0.000 2.684 152 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 152 T C 1.411 176.225 174.700 0.190 0.000 1.036 152 T CA 1.569 63.784 62.100 0.192 0.000 1.148 152 T CB -0.416 68.595 68.868 0.239 0.000 0.863 152 T HN 0.173 nan 8.240 nan 0.000 0.436 153 F N 1.544 121.541 119.950 0.079 0.000 2.186 153 F HA 0.028 4.555 4.527 -0.001 0.000 0.299 153 F C 2.404 178.238 175.800 0.056 0.000 1.090 153 F CA 0.634 58.671 58.000 0.062 0.000 1.307 153 F CB -0.532 38.497 39.000 0.049 0.000 1.019 153 F HN 0.272 nan 8.300 nan 0.000 0.489 154 E N 0.260 120.611 120.200 0.253 0.000 2.015 154 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 154 E C 2.096 178.749 176.600 0.089 0.000 0.991 154 E CA 1.098 57.588 56.400 0.150 0.000 0.802 154 E CB -0.237 29.536 29.700 0.121 0.000 0.759 154 E HN 0.293 nan 8.360 nan 0.000 0.447 155 K N 0.661 121.106 120.400 0.075 0.000 2.281 155 K HA -0.171 4.149 4.320 -0.000 0.000 0.203 155 K C 1.822 178.434 176.600 0.021 0.000 1.046 155 K CA 1.067 57.380 56.287 0.043 0.000 0.938 155 K CB -0.069 32.455 32.500 0.039 0.000 0.737 155 K HN 0.229 nan 8.250 nan 0.000 0.458 156 Q N -0.547 119.258 119.800 0.009 0.000 2.282 156 Q HA 0.103 4.443 4.340 -0.000 0.000 0.206 156 Q C 0.410 176.390 176.000 -0.033 0.000 0.878 156 Q CA 0.127 55.911 55.803 -0.032 0.000 0.944 156 Q CB 0.938 29.626 28.738 -0.084 0.000 1.100 156 Q HN 0.421 nan 8.270 nan 0.000 0.509 157 G N 2.307 111.109 108.800 0.004 0.000 2.323 157 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.292 157 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.292 157 G C -0.197 174.705 174.900 0.004 0.000 1.040 157 G CA 0.265 45.375 45.100 0.016 0.000 0.942 157 G HN 0.453 nan 8.290 nan 0.000 0.506 158 I N -0.128 120.436 120.570 -0.011 0.000 2.404 158 I HA 0.437 4.607 4.170 -0.000 0.000 0.293 158 I C -0.452 175.739 176.117 0.123 0.000 0.992 158 I CA -1.132 60.146 61.300 -0.037 0.000 1.149 158 I CB 1.201 39.033 38.000 -0.281 0.000 1.315 158 I HN 0.058 nan 8.210 nan 0.000 0.446 159 D N 5.958 126.431 120.400 0.122 0.000 2.325 159 D HA 0.239 4.878 4.640 -0.000 0.000 0.251 159 D C 0.947 177.381 176.300 0.224 0.000 1.196 159 D CA 0.134 54.223 54.000 0.149 0.000 0.866 159 D CB 1.893 42.749 40.800 0.092 0.000 1.101 159 D HN 0.653 nan 8.370 nan 0.000 0.476 160 A N 3.938 126.837 122.820 0.131 0.000 2.076 160 A HA -0.088 4.231 4.320 -0.000 0.000 0.220 160 A C 1.979 179.704 177.584 0.235 0.000 1.160 160 A CA 1.782 53.824 52.037 0.008 0.000 0.653 160 A CB -0.414 17.956 19.000 -1.049 0.000 0.801 160 A HN 0.637 nan 8.150 nan 0.000 0.455 161 A N -1.307 121.609 122.820 0.161 0.000 2.119 161 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 161 A C 1.888 179.636 177.584 0.273 0.000 1.152 161 A CA 1.144 53.306 52.037 0.209 0.000 0.708 161 A CB -0.176 18.907 19.000 0.139 0.000 0.805 161 A HN 0.650 nan 8.150 nan 0.000 0.460 162 Q N -2.416 117.521 119.800 0.229 0.000 2.246 162 Q HA 0.312 4.652 4.340 -0.000 0.000 0.222 162 Q C -0.296 175.806 176.000 0.171 0.000 0.851 162 Q CA 0.073 55.961 55.803 0.141 0.000 0.945 162 Q CB 0.659 29.328 28.738 -0.114 0.000 1.122 162 Q HN 0.465 nan 8.270 nan 0.000 0.508 163 M N 1.968 121.759 119.600 0.319 0.000 2.126 163 M HA 0.241 4.721 4.480 -0.000 0.000 0.217 163 M C -2.459 174.077 176.300 0.394 0.000 0.873 163 M CA -2.312 53.214 55.300 0.377 0.000 0.707 163 M CB 1.394 34.154 32.600 0.267 0.000 1.515 163 M HN -0.266 nan 8.290 nan 0.000 0.369 164 P HA 0.232 nan 4.420 nan 0.000 0.269 164 P C 0.062 176.899 177.300 -0.771 0.000 1.601 164 P CA 0.493 63.362 63.100 -0.385 0.000 0.831 164 P CB -0.259 31.408 31.700 -0.055 0.000 1.688 165 G N -1.658 106.754 108.800 -0.647 0.000 2.673 165 G HA2 0.500 4.460 3.960 -0.000 0.000 0.292 165 G HA3 0.500 4.460 3.960 -0.000 0.000 0.292 165 G C -2.208 172.499 174.900 -0.322 0.000 1.450 165 G CA -0.434 44.312 45.100 -0.590 0.000 0.837 165 G HN 0.080 nan 8.290 nan 0.000 0.505 166 V N 0.323 120.134 119.914 -0.172 0.000 3.167 166 V HA 0.706 4.826 4.120 -0.000 0.000 0.293 166 V C -1.589 174.550 176.094 0.075 0.000 1.379 166 V CA -0.875 61.474 62.300 0.083 0.000 1.019 166 V CB 2.030 34.108 31.823 0.425 0.000 1.115 166 V HN 0.801 nan 8.190 nan 0.000 0.442 167 L N 5.205 126.466 121.223 0.064 0.000 2.313 167 L HA 0.641 4.981 4.340 -0.000 0.000 0.283 167 L C -0.622 176.333 176.870 0.142 0.000 1.013 167 L CA -0.962 53.914 54.840 0.060 0.000 0.816 167 L CB 1.865 43.921 42.059 -0.005 0.000 1.236 167 L HN 0.422 nan 8.230 nan 0.000 0.419 168 V N 2.997 123.024 119.914 0.189 0.000 2.348 168 V HA 0.124 4.244 4.120 -0.000 0.000 0.270 168 V C 0.498 176.731 176.094 0.232 0.000 1.037 168 V CA -0.560 61.890 62.300 0.251 0.000 0.872 168 V CB 0.625 32.673 31.823 0.374 0.000 1.002 168 V HN 0.609 nan 8.190 nan 0.000 0.464 169 H N 4.364 123.510 119.070 0.127 0.000 3.209 169 H HA -0.108 4.448 4.556 -0.000 0.000 0.297 169 H C 1.332 176.723 175.328 0.106 0.000 0.936 169 H CA 1.586 57.692 56.048 0.097 0.000 1.392 169 H CB 0.460 30.269 29.762 0.079 0.000 1.349 169 H HN 0.997 nan 8.280 nan 0.000 0.568 170 S N 1.549 117.332 115.700 0.139 0.000 3.146 170 S HA -0.295 4.175 4.470 -0.000 0.000 0.285 170 S C 0.992 175.670 174.600 0.130 0.000 1.293 170 S CA 1.633 59.921 58.200 0.146 0.000 1.137 170 S CB -1.482 61.866 63.200 0.246 0.000 1.357 170 S HN 0.960 nan 8.310 nan 0.000 0.678 171 H N -0.289 118.780 119.070 -0.002 0.000 2.772 171 H HA 0.531 5.086 4.556 -0.000 0.000 0.222 171 H C 0.945 176.103 175.328 -0.284 0.000 1.135 171 H CA 0.491 56.494 56.048 -0.075 0.000 1.513 171 H CB 0.964 30.770 29.762 0.075 0.000 1.377 171 H HN 0.467 nan 8.280 nan 0.000 0.524 172 G N 0.119 108.781 108.800 -0.230 0.000 2.342 172 G HA2 0.213 4.173 3.960 -0.000 0.000 0.297 172 G HA3 0.213 4.173 3.960 -0.000 0.000 0.297 172 G C -3.068 171.681 174.900 -0.252 0.000 1.313 172 G CA -0.846 44.031 45.100 -0.371 0.000 0.830 172 G HN 0.236 nan 8.290 nan 0.000 0.506 173 P HA 0.644 nan 4.420 nan 0.000 0.281 173 P C -1.518 175.645 177.300 -0.229 0.000 1.249 173 P CA -0.274 62.731 63.100 -0.158 0.000 0.810 173 P CB 1.344 32.962 31.700 -0.137 0.000 1.008 174 F N 0.688 120.654 119.950 0.026 0.000 2.557 174 F HA 0.593 5.120 4.527 -0.000 0.000 0.316 174 F C 0.210 175.956 175.800 -0.090 0.000 1.141 174 F CA -0.288 57.760 58.000 0.080 0.000 0.922 174 F CB 2.021 41.093 39.000 0.121 0.000 1.194 174 F HN 0.378 nan 8.300 nan 0.000 0.443 175 A N 2.906 125.803 122.820 0.129 0.000 2.435 175 A HA 0.967 5.286 4.320 -0.000 0.000 0.296 175 A C -1.932 175.729 177.584 0.128 0.000 1.147 175 A CA -0.658 51.305 52.037 -0.124 0.000 0.775 175 A CB 1.434 20.418 19.000 -0.026 0.000 1.340 175 A HN 0.865 nan 8.150 nan 0.000 0.427 176 W N -1.324 120.069 121.300 0.155 0.000 3.005 176 W HA 0.794 5.454 4.660 -0.000 0.000 0.343 176 W C -0.172 176.415 176.519 0.115 0.000 1.243 176 W CA -0.504 56.909 57.345 0.113 0.000 1.186 176 W CB 0.525 30.016 29.460 0.053 0.000 1.453 176 W HN 1.436 nan 8.180 nan 0.000 0.575 177 G N -0.256 108.787 108.800 0.404 0.000 2.554 177 G HA2 0.266 4.226 3.960 -0.000 0.000 0.306 177 G HA3 0.266 4.226 3.960 -0.000 0.000 0.306 177 G C -0.294 174.735 174.900 0.216 0.000 1.320 177 G CA -0.826 44.434 45.100 0.268 0.000 0.800 177 G HN 0.489 nan 8.290 nan 0.000 0.481 178 K N -0.295 120.188 120.400 0.138 0.000 2.147 178 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 178 K C 0.728 177.385 176.600 0.096 0.000 1.049 178 K CA 1.862 58.210 56.287 0.101 0.000 0.936 178 K CB -0.180 32.351 32.500 0.051 0.000 0.722 178 K HN 0.584 nan 8.250 nan 0.000 0.446 179 N N -3.050 115.702 118.700 0.087 0.000 3.277 179 N HA 0.285 5.024 4.740 -0.000 0.000 0.278 179 N C 0.160 175.718 175.510 0.081 0.000 1.544 179 N CA -0.153 52.945 53.050 0.080 0.000 0.869 179 N CB 0.451 38.959 38.487 0.034 0.000 1.584 179 N HN -0.187 nan 8.380 nan 0.000 0.564 180 A N -0.096 122.769 122.820 0.075 0.000 1.873 180 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 180 A C 1.856 179.443 177.584 0.004 0.000 1.193 180 A CA 2.216 54.296 52.037 0.072 0.000 0.629 180 A CB -1.303 17.736 19.000 0.066 0.000 0.826 180 A HN 0.857 nan 8.150 nan 0.000 0.447 181 E N -0.574 119.589 120.200 -0.061 0.000 2.058 181 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 181 E C 1.727 178.103 176.600 -0.373 0.000 0.997 181 E CA 1.553 57.834 56.400 -0.199 0.000 0.801 181 E CB -0.238 29.339 29.700 -0.204 0.000 0.746 181 E HN 0.596 nan 8.360 nan 0.000 0.450 182 D N -0.451 119.805 120.400 -0.239 0.000 2.144 182 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 182 D C 1.792 178.075 176.300 -0.028 0.000 0.984 182 D CA 1.558 55.457 54.000 -0.170 0.000 0.834 182 D CB -0.105 40.671 40.800 -0.039 0.000 0.955 182 D HN 0.303 nan 8.370 nan 0.000 0.465 183 A N -0.328 122.512 122.820 0.033 0.000 1.930 183 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 183 A C 2.437 180.066 177.584 0.075 0.000 1.175 183 A CA 1.343 53.441 52.037 0.103 0.000 0.627 183 A CB -0.719 18.384 19.000 0.172 0.000 0.815 183 A HN 0.204 nan 8.150 nan 0.000 0.443 184 V N -0.212 119.721 119.914 0.031 0.000 2.407 184 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 184 V C 2.264 178.419 176.094 0.102 0.000 1.055 184 V CA 2.221 64.540 62.300 0.031 0.000 1.049 184 V CB -1.204 30.606 31.823 -0.022 0.000 0.662 184 V HN 0.726 nan 8.190 nan 0.000 0.455 185 H N -0.063 118.998 119.070 -0.016 0.000 2.353 185 H HA -0.122 4.433 4.556 -0.000 0.000 0.300 185 H C 2.296 177.585 175.328 -0.066 0.000 1.090 185 H CA 1.319 57.355 56.048 -0.021 0.000 1.327 185 H CB 0.056 29.849 29.762 0.051 0.000 1.383 185 H HN 0.411 nan 8.280 nan 0.000 0.508 186 N N 0.753 119.524 118.700 0.117 0.000 2.188 186 N HA -0.093 4.646 4.740 -0.000 0.000 0.184 186 N C 2.046 177.601 175.510 0.074 0.000 1.018 186 N CA 0.972 54.038 53.050 0.025 0.000 0.858 186 N CB -0.232 38.273 38.487 0.029 0.000 0.989 186 N HN 0.326 nan 8.380 nan 0.000 0.426 187 A N 1.397 124.255 122.820 0.064 0.000 1.930 187 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 187 A C 2.211 179.810 177.584 0.025 0.000 1.175 187 A CA 1.215 53.280 52.037 0.046 0.000 0.627 187 A CB -0.536 18.484 19.000 0.034 0.000 0.815 187 A HN 0.379 nan 8.150 nan 0.000 0.443 188 I N -2.234 118.342 120.570 0.009 0.000 2.439 188 I HA -0.057 4.113 4.170 -0.000 0.000 0.251 188 I C 1.850 177.938 176.117 -0.049 0.000 1.139 188 I CA 1.360 62.662 61.300 0.002 0.000 1.438 188 I CB -0.689 37.337 38.000 0.043 0.000 1.085 188 I HN -0.014 nan 8.210 nan 0.000 0.427 189 V N 0.819 120.657 119.914 -0.126 0.000 2.358 189 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 189 V C 2.562 178.652 176.094 -0.006 0.000 1.047 189 V CA 1.780 63.959 62.300 -0.202 0.000 1.035 189 V CB -0.817 30.645 31.823 -0.602 0.000 0.658 189 V HN 0.553 nan 8.190 nan 0.000 0.452 190 L N 0.954 122.247 121.223 0.116 0.000 2.012 190 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 190 L C 2.435 179.258 176.870 -0.078 0.000 1.073 190 L CA 2.556 57.400 54.840 0.006 0.000 0.748 190 L CB -0.894 41.152 42.059 -0.022 0.000 0.891 190 L HN 0.438 nan 8.230 nan 0.000 0.431 191 E N -0.265 119.927 120.200 -0.012 0.000 2.077 191 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 191 E C 2.097 178.730 176.600 0.056 0.000 0.989 191 E CA 1.564 57.990 56.400 0.044 0.000 0.800 191 E CB -0.239 29.500 29.700 0.065 0.000 0.746 191 E HN 0.556 nan 8.360 nan 0.000 0.452 192 E N -0.358 119.846 120.200 0.006 0.000 2.038 192 E HA -0.142 4.207 4.350 -0.000 0.000 0.195 192 E C 2.125 178.756 176.600 0.052 0.000 1.000 192 E CA 1.857 58.259 56.400 0.003 0.000 0.803 192 E CB -0.307 29.365 29.700 -0.047 0.000 0.750 192 E HN 0.316 nan 8.360 nan 0.000 0.448 193 V N -1.544 118.366 119.914 -0.008 0.000 2.667 193 V HA -0.024 4.095 4.120 -0.000 0.000 0.252 193 V C 2.124 178.182 176.094 -0.061 0.000 1.065 193 V CA 1.517 63.802 62.300 -0.026 0.000 1.083 193 V CB -0.842 30.901 31.823 -0.133 0.000 0.692 193 V HN 0.263 nan 8.190 nan 0.000 0.468 194 A N -0.151 122.619 122.820 -0.082 0.000 1.898 194 A HA -0.144 4.175 4.320 -0.000 0.000 0.216 194 A C 2.170 179.957 177.584 0.339 0.000 1.181 194 A CA 1.881 53.888 52.037 -0.050 0.000 0.620 194 A CB -0.928 18.093 19.000 0.035 0.000 0.819 194 A HN 0.731 nan 8.150 nan 0.000 0.442 195 Y N 0.415 120.789 120.300 0.123 0.000 2.089 195 Y HA -0.228 4.321 4.550 -0.000 0.000 0.282 195 Y C 2.392 178.395 175.900 0.172 0.000 1.139 195 Y CA 2.366 60.481 58.100 0.026 0.000 1.123 195 Y CB -0.343 37.940 38.460 -0.295 0.000 0.980 195 Y HN 0.265 nan 8.280 nan 0.000 0.493 196 M N -0.413 119.382 119.600 0.324 0.000 2.213 196 M HA -0.137 4.342 4.480 -0.000 0.000 0.263 196 M C 2.367 178.768 176.300 0.169 0.000 1.062 196 M CA 1.493 56.945 55.300 0.254 0.000 1.105 196 M CB -0.887 31.847 32.600 0.223 0.000 1.385 196 M HN 0.490 nan 8.290 nan 0.000 0.417 197 G N 0.902 109.817 108.800 0.190 0.000 2.422 197 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.218 197 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.218 197 G C 1.502 176.619 174.900 0.362 0.000 1.146 197 G CA 0.595 45.863 45.100 0.281 0.000 0.769 197 G HN 0.400 nan 8.290 nan 0.000 0.547 198 I N -0.404 120.264 120.570 0.164 0.000 2.202 198 I HA -0.096 4.074 4.170 -0.000 0.000 0.242 198 I C 2.262 178.061 176.117 -0.530 0.000 1.091 198 I CA 1.008 62.088 61.300 -0.367 0.000 1.368 198 I CB -0.223 37.306 38.000 -0.785 0.000 1.058 198 I HN 0.082 nan 8.210 nan 0.000 0.410 199 F N -0.090 119.796 119.950 -0.107 0.000 2.512 199 F HA -0.081 4.446 4.527 -0.000 0.000 0.296 199 F C 2.581 178.363 175.800 -0.030 0.000 1.110 199 F CA 0.539 58.481 58.000 -0.096 0.000 1.446 199 F CB -0.882 38.026 39.000 -0.154 0.000 1.092 199 F HN 0.242 nan 8.300 nan 0.000 0.554 200 C N 1.017 120.391 119.300 0.123 0.000 2.450 200 C HA -0.041 4.418 4.460 -0.000 0.000 0.279 200 C C 2.946 177.972 174.990 0.061 0.000 1.335 200 C CA 0.651 59.727 59.018 0.098 0.000 1.749 200 C CB -1.043 26.756 27.740 0.097 0.000 1.963 200 C HN 0.533 nan 8.230 nan 0.000 0.501 201 R N 0.466 120.989 120.500 0.039 0.000 2.075 201 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 201 R C 2.497 178.788 176.300 -0.015 0.000 1.126 201 R CA 1.830 57.937 56.100 0.011 0.000 0.963 201 R CB -0.712 29.581 30.300 -0.012 0.000 0.858 201 R HN 0.762 nan 8.270 nan 0.000 0.435 202 Q N 0.559 120.341 119.800 -0.031 0.000 2.096 202 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 202 Q C 2.156 178.171 176.000 0.025 0.000 0.982 202 Q CA 1.681 57.478 55.803 -0.010 0.000 0.850 202 Q CB -0.048 28.707 28.738 0.029 0.000 0.901 202 Q HN 0.447 nan 8.270 nan 0.000 0.422 203 L N -0.394 120.859 121.223 0.049 0.000 2.093 203 L HA -0.015 4.324 4.340 -0.000 0.000 0.208 203 L C 0.828 177.714 176.870 0.027 0.000 1.085 203 L CA 0.744 55.610 54.840 0.043 0.000 0.755 203 L CB 0.001 42.093 42.059 0.055 0.000 0.904 203 L HN 0.153 nan 8.230 nan 0.000 0.435 204 A N -0.705 122.129 122.820 0.024 0.000 3.082 204 A HA 0.385 4.705 4.320 -0.000 0.000 0.328 204 A C -1.819 175.771 177.584 0.010 0.000 1.089 204 A CA -0.955 51.092 52.037 0.016 0.000 0.802 204 A CB 0.145 19.157 19.000 0.020 0.000 1.138 204 A HN -0.073 nan 8.150 nan 0.000 0.474 205 P HA -0.174 nan 4.420 nan 0.000 0.219 205 P C 0.519 177.817 177.300 -0.002 0.000 1.146 205 P CA 1.367 64.463 63.100 -0.007 0.000 0.808 205 P CB 0.383 32.074 31.700 -0.015 0.000 0.779 206 Q N -0.846 118.954 119.800 -0.000 0.000 2.204 206 Q HA 0.257 4.597 4.340 -0.000 0.000 0.209 206 Q C 0.557 176.557 176.000 0.001 0.000 0.861 206 Q CA -0.319 55.484 55.803 -0.001 0.000 0.971 206 Q CB -0.392 28.344 28.738 -0.002 0.000 1.095 206 Q HN 0.257 nan 8.270 nan 0.000 0.486 207 L N 3.348 124.575 121.223 0.006 0.000 2.513 207 L HA 0.140 4.480 4.340 -0.000 0.000 0.272 207 L C -1.822 175.047 176.870 -0.000 0.000 1.187 207 L CA -1.254 53.589 54.840 0.006 0.000 0.895 207 L CB 0.593 42.660 42.059 0.014 0.000 1.147 207 L HN 0.147 nan 8.230 nan 0.000 0.483 208 P HA 0.196 nan 4.420 nan 0.000 0.279 208 P C -1.165 176.119 177.300 -0.028 0.000 1.252 208 P CA -0.682 62.408 63.100 -0.017 0.000 0.811 208 P CB 0.782 32.472 31.700 -0.017 0.000 1.035 209 D N 1.064 121.437 120.400 -0.044 0.000 2.419 209 D HA 0.067 4.706 4.640 -0.000 0.000 0.236 209 D C 0.897 177.155 176.300 -0.069 0.000 1.165 209 D CA 0.265 54.222 54.000 -0.071 0.000 0.882 209 D CB 0.108 40.849 40.800 -0.097 0.000 1.201 209 D HN 0.397 nan 8.370 nan 0.000 0.443 210 M N -0.222 119.326 119.600 -0.086 0.000 2.245 210 M HA 0.047 4.527 4.480 -0.000 0.000 0.312 210 M C -0.211 176.054 176.300 -0.058 0.000 1.070 210 M CA -0.057 55.204 55.300 -0.064 0.000 1.162 210 M CB 0.053 32.609 32.600 -0.073 0.000 1.448 210 M HN 0.143 nan 8.290 nan 0.000 0.446 211 Q N 1.795 121.577 119.800 -0.030 0.000 2.286 211 Q HA -0.093 4.247 4.340 -0.000 0.000 0.290 211 Q C 0.695 176.679 176.000 -0.027 0.000 1.049 211 Q CA 0.108 55.899 55.803 -0.020 0.000 0.923 211 Q CB 0.645 29.384 28.738 0.001 0.000 1.183 211 Q HN 0.728 nan 8.270 nan 0.000 0.383 212 Q N 2.004 121.782 119.800 -0.038 0.000 2.135 212 Q HA -0.190 4.149 4.340 -0.000 0.000 0.204 212 Q C 1.322 177.321 176.000 -0.002 0.000 0.981 212 Q CA 2.440 58.214 55.803 -0.048 0.000 0.856 212 Q CB -0.092 28.617 28.738 -0.048 0.000 0.902 212 Q HN 0.829 nan 8.270 nan 0.000 0.425 213 T N 0.586 115.149 114.554 0.014 0.000 2.746 213 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 213 T C 1.511 176.246 174.700 0.058 0.000 1.039 213 T CA 1.237 63.358 62.100 0.035 0.000 1.142 213 T CB -0.323 68.560 68.868 0.025 0.000 0.866 213 T HN 0.223 nan 8.240 nan 0.000 0.444 214 L N 1.201 122.462 121.223 0.063 0.000 2.056 214 L HA 0.109 4.448 4.340 -0.000 0.000 0.207 214 L C 2.133 179.110 176.870 0.178 0.000 1.078 214 L CA 1.275 56.188 54.840 0.122 0.000 0.749 214 L CB -0.782 41.344 42.059 0.111 0.000 0.901 214 L HN 0.205 nan 8.230 nan 0.000 0.433 215 L N -0.387 120.895 121.223 0.099 0.000 2.012 215 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 215 L C 2.162 179.170 176.870 0.230 0.000 1.073 215 L CA 1.943 56.840 54.840 0.096 0.000 0.748 215 L CB -1.010 41.002 42.059 -0.078 0.000 0.891 215 L HN 0.428 nan 8.230 nan 0.000 0.431 216 N N 0.363 119.187 118.700 0.207 0.000 2.084 216 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 216 N C 1.801 177.435 175.510 0.206 0.000 1.030 216 N CA 0.931 54.158 53.050 0.296 0.000 0.849 216 N CB -0.388 38.216 38.487 0.196 0.000 1.012 216 N HN 0.233 nan 8.380 nan 0.000 0.423 217 K N 1.192 121.663 120.400 0.119 0.000 2.020 217 K HA -0.170 4.150 4.320 -0.000 0.000 0.212 217 K C 1.821 178.410 176.600 -0.018 0.000 1.050 217 K CA 1.493 57.788 56.287 0.015 0.000 0.929 217 K CB -0.509 31.960 32.500 -0.052 0.000 0.714 217 K HN 0.416 nan 8.250 nan 0.000 0.443 218 H N -1.657 117.474 119.070 0.101 0.000 2.333 218 H HA -0.128 4.427 4.556 -0.001 0.000 0.302 218 H C 2.068 177.451 175.328 0.093 0.000 1.075 218 H CA 1.760 57.862 56.048 0.091 0.000 1.348 218 H CB -0.333 29.491 29.762 0.102 0.000 1.393 218 H HN 0.266 nan 8.280 nan 0.000 0.509 219 Y N 1.073 121.484 120.300 0.185 0.000 2.184 219 Y HA -0.151 4.399 4.550 -0.000 0.000 0.290 219 Y C 2.191 178.060 175.900 -0.051 0.000 1.129 219 Y CA 0.756 58.876 58.100 0.034 0.000 1.144 219 Y CB -0.279 38.273 38.460 0.155 0.000 0.995 219 Y HN -0.030 nan 8.280 nan 0.000 0.513 220 L N 0.402 121.721 121.223 0.160 0.000 2.141 220 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 220 L C 2.532 179.400 176.870 -0.004 0.000 1.094 220 L CA 1.485 56.356 54.840 0.051 0.000 0.763 220 L CB -1.123 40.970 42.059 0.057 0.000 0.908 220 L HN 0.161 nan 8.230 nan 0.000 0.437 221 R N -0.096 120.400 120.500 -0.006 0.000 2.080 221 R HA -0.117 4.223 4.340 -0.000 0.000 0.236 221 R C 1.015 177.287 176.300 -0.047 0.000 1.137 221 R CA 1.306 57.385 56.100 -0.034 0.000 0.943 221 R CB 0.113 30.378 30.300 -0.058 0.000 0.846 221 R HN 0.271 nan 8.270 nan 0.000 0.431 222 K N -0.542 119.833 120.400 -0.042 0.000 2.488 222 K HA 0.173 4.493 4.320 -0.000 0.000 0.255 222 K C -0.185 176.387 176.600 -0.047 0.000 1.036 222 K CA -0.361 55.867 56.287 -0.098 0.000 0.990 222 K CB 0.120 32.511 32.500 -0.183 0.000 1.304 222 K HN 0.217 nan 8.250 nan 0.000 0.505 223 H N 0.000 118.884 119.070 -0.309 0.000 2.539 223 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 223 H CA 0.000 55.885 56.048 -0.271 0.000 1.023 223 H CB 0.000 29.465 29.762 -0.495 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496