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 3cza_1_A DATA FIRST_RESID 3 DATA SEQUENCE SKRALVILAK GAEEMDTVIP VDVMRRAGIK VTVAGLAGKD PVQCSRDVVI DATA SEQUENCE CPDASLEDAK KEGPYDVVVL PGGNLGAQNL SESAAVKEIL KEQENRKGLI DATA SEQUENCE AAICAGPTAL LAHEIGFGSK VTTHPLAKDK MMNGGHYTYS ENRVEKDGLI DATA SEQUENCE LTSRGPGTSF EFALAIVEAL NGKEVAAQVK APLVLK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.599 174.600 -0.002 0.000 1.055 3 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 3 S CB 0.000 63.201 63.200 0.002 0.000 0.593 4 K N 1.578 121.979 120.400 0.003 0.000 2.168 4 K HA 0.484 4.803 4.320 -0.002 0.000 0.258 4 K C -0.138 176.478 176.600 0.027 0.000 1.010 4 K CA -0.267 56.026 56.287 0.009 0.000 0.929 4 K CB 0.508 33.013 32.500 0.008 0.000 0.998 4 K HN 0.528 nan 8.250 nan 0.000 0.479 5 R N -0.043 120.488 120.500 0.051 0.000 2.621 5 R HA 0.561 4.900 4.340 -0.002 0.000 0.292 5 R C -1.005 175.413 176.300 0.196 0.000 0.969 5 R CA -0.748 55.423 56.100 0.119 0.000 0.887 5 R CB 2.112 32.463 30.300 0.086 0.000 1.180 5 R HN 0.655 nan 8.270 nan 0.000 0.450 6 A N 2.663 125.592 122.820 0.182 0.000 2.355 6 A HA 0.578 4.897 4.320 -0.002 0.000 0.317 6 A C -1.482 176.065 177.584 -0.062 0.000 1.094 6 A CA -0.643 51.442 52.037 0.079 0.000 0.764 6 A CB 1.289 20.292 19.000 0.005 0.000 1.230 6 A HN 0.525 nan 8.150 nan 0.000 0.448 7 L N 3.423 124.454 121.223 -0.321 0.000 2.280 7 L HA 0.636 4.975 4.340 -0.002 0.000 0.287 7 L C -0.991 175.729 176.870 -0.251 0.000 1.023 7 L CA -0.178 54.325 54.840 -0.562 0.000 0.819 7 L CB 1.472 42.920 42.059 -1.018 0.000 1.212 7 L HN 0.391 nan 8.230 nan 0.000 0.420 8 V N 6.964 126.778 119.914 -0.167 0.000 2.347 8 V HA 0.415 4.534 4.120 -0.002 0.000 0.280 8 V C 0.239 176.285 176.094 -0.080 0.000 1.021 8 V CA -0.470 61.779 62.300 -0.086 0.000 0.847 8 V CB 1.345 33.141 31.823 -0.045 0.000 0.990 8 V HN 0.575 nan 8.190 nan 0.000 0.444 9 I N 6.087 126.621 120.570 -0.060 0.000 2.312 9 I HA 0.315 4.484 4.170 -0.002 0.000 0.291 9 I C -0.510 175.592 176.117 -0.025 0.000 1.031 9 I CA -0.417 60.854 61.300 -0.048 0.000 1.293 9 I CB 1.295 39.270 38.000 -0.042 0.000 1.403 9 I HN 0.385 nan 8.210 nan 0.000 0.484 10 L N 7.796 129.005 121.223 -0.024 0.000 2.294 10 L HA 0.747 5.086 4.340 -0.002 0.000 0.283 10 L C -0.166 176.697 176.870 -0.012 0.000 1.015 10 L CA -0.102 54.728 54.840 -0.016 0.000 0.831 10 L CB 1.005 43.054 42.059 -0.017 0.000 1.217 10 L HN 0.662 nan 8.230 nan 0.000 0.420 11 A N 4.574 127.388 122.820 -0.009 0.000 2.330 11 A HA 0.544 4.864 4.320 -0.002 0.000 0.329 11 A C -0.498 177.082 177.584 -0.008 0.000 1.135 11 A CA -0.853 51.181 52.037 -0.005 0.000 0.817 11 A CB 0.758 19.758 19.000 0.000 0.000 1.269 11 A HN 0.694 nan 8.150 nan 0.000 0.469 12 K N 0.280 120.676 120.400 -0.006 0.000 2.511 12 K HA 0.289 4.608 4.320 -0.002 0.000 0.280 12 K C 1.136 177.729 176.600 -0.011 0.000 1.008 12 K CA 1.528 57.810 56.287 -0.008 0.000 1.050 12 K CB -0.099 32.397 32.500 -0.006 0.000 0.889 12 K HN 1.798 nan 8.250 nan 0.000 0.484 13 G N 1.834 110.625 108.800 -0.014 0.000 2.176 13 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.253 13 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.253 13 G C 0.169 175.055 174.900 -0.024 0.000 0.979 13 G CA 0.100 45.189 45.100 -0.019 0.000 0.641 13 G HN 0.952 nan 8.290 nan 0.000 0.530 14 A N -0.012 122.795 122.820 -0.022 0.000 2.483 14 A HA 0.487 4.806 4.320 -0.002 0.000 0.238 14 A C 0.724 178.289 177.584 -0.031 0.000 1.070 14 A CA 0.313 52.334 52.037 -0.026 0.000 0.770 14 A CB 0.335 19.322 19.000 -0.020 0.000 1.008 14 A HN 0.321 nan 8.150 nan 0.000 0.497 15 E N 1.354 121.530 120.200 -0.040 0.000 2.217 15 E HA 0.009 4.358 4.350 -0.002 0.000 0.279 15 E C 1.141 177.718 176.600 -0.037 0.000 1.068 15 E CA -0.083 56.291 56.400 -0.043 0.000 0.882 15 E CB 0.568 30.234 29.700 -0.057 0.000 1.039 15 E HN 0.732 nan 8.360 nan 0.000 0.418 16 E N 4.934 125.115 120.200 -0.030 0.000 2.153 16 E HA -0.206 4.143 4.350 -0.002 0.000 0.194 16 E C 1.413 177.994 176.600 -0.033 0.000 0.988 16 E CA 0.980 57.364 56.400 -0.026 0.000 0.811 16 E CB -0.196 29.493 29.700 -0.019 0.000 0.746 16 E HN 0.542 nan 8.360 nan 0.000 0.466 17 M N 1.246 120.822 119.600 -0.039 0.000 2.132 17 M HA -0.091 4.388 4.480 -0.002 0.000 0.263 17 M C 1.322 177.575 176.300 -0.079 0.000 1.065 17 M CA 1.559 56.824 55.300 -0.057 0.000 1.122 17 M CB -0.173 32.398 32.600 -0.050 0.000 1.365 17 M HN -0.081 nan 8.290 nan 0.000 0.411 18 D N -0.190 120.169 120.400 -0.068 0.000 2.348 18 D HA -0.051 4.588 4.640 -0.002 0.000 0.216 18 D C 1.704 177.986 176.300 -0.031 0.000 0.970 18 D CA 1.021 54.977 54.000 -0.073 0.000 0.889 18 D CB -0.155 40.586 40.800 -0.098 0.000 0.912 18 D HN 0.343 nan 8.370 nan 0.000 0.524 19 T N -0.264 114.273 114.554 -0.027 0.000 2.925 19 T HA 0.005 4.354 4.350 -0.002 0.000 0.245 19 T C 2.258 176.949 174.700 -0.015 0.000 1.025 19 T CA 0.213 62.307 62.100 -0.010 0.000 1.149 19 T CB -0.069 68.790 68.868 -0.015 0.000 0.866 19 T HN -0.062 nan 8.240 nan 0.000 0.437 20 V N 1.448 121.343 119.914 -0.031 0.000 2.453 20 V HA -0.047 4.072 4.120 -0.002 0.000 0.247 20 V C 2.361 178.424 176.094 -0.053 0.000 1.048 20 V CA 1.231 63.513 62.300 -0.031 0.000 1.049 20 V CB -0.594 31.214 31.823 -0.025 0.000 0.672 20 V HN 0.412 nan 8.190 nan 0.000 0.457 21 I N 0.060 120.564 120.570 -0.110 0.000 2.142 21 I HA -0.163 4.007 4.170 -0.002 0.000 0.240 21 I C -0.169 175.881 176.117 -0.111 0.000 1.078 21 I CA 1.855 63.030 61.300 -0.208 0.000 1.343 21 I CB -1.270 36.428 38.000 -0.502 0.000 1.046 21 I HN 0.351 nan 8.210 nan 0.000 0.405 22 P HA -0.112 nan 4.420 nan 0.000 0.217 22 P C 1.964 179.254 177.300 -0.017 0.000 1.150 22 P CA 1.131 64.227 63.100 -0.006 0.000 0.832 22 P CB 0.057 31.805 31.700 0.080 0.000 0.787 23 V N 0.609 120.517 119.914 -0.010 0.000 2.287 23 V HA -0.262 3.858 4.120 -0.002 0.000 0.248 23 V C 2.296 178.389 176.094 -0.001 0.000 1.053 23 V CA 2.354 64.650 62.300 -0.008 0.000 1.027 23 V CB -1.160 30.659 31.823 -0.006 0.000 0.646 23 V HN 0.196 nan 8.190 nan 0.000 0.447 24 D N 0.089 120.490 120.400 0.002 0.000 2.097 24 D HA -0.128 4.512 4.640 -0.002 0.000 0.197 24 D C 2.110 178.429 176.300 0.032 0.000 0.984 24 D CA 1.564 55.576 54.000 0.020 0.000 0.826 24 D CB -0.067 40.751 40.800 0.029 0.000 0.973 24 D HN 0.259 nan 8.370 nan 0.000 0.460 25 V N 1.005 120.940 119.914 0.036 0.000 2.343 25 V HA -0.238 3.881 4.120 -0.002 0.000 0.247 25 V C 2.779 178.886 176.094 0.022 0.000 1.051 25 V CA 1.529 63.860 62.300 0.052 0.000 1.036 25 V CB -0.462 31.407 31.823 0.077 0.000 0.654 25 V HN 0.265 nan 8.190 nan 0.000 0.451 26 M N -0.851 118.748 119.600 -0.001 0.000 2.117 26 M HA -0.180 4.299 4.480 -0.002 0.000 0.262 26 M C 2.451 178.753 176.300 0.003 0.000 1.065 26 M CA 1.810 57.103 55.300 -0.010 0.000 1.114 26 M CB -0.465 32.120 32.600 -0.025 0.000 1.361 26 M HN 0.210 nan 8.290 nan 0.000 0.408 27 R N -0.236 120.269 120.500 0.009 0.000 2.092 27 R HA -0.079 4.260 4.340 -0.002 0.000 0.231 27 R C 2.204 178.514 176.300 0.016 0.000 1.119 27 R CA 1.129 57.237 56.100 0.013 0.000 0.970 27 R CB -0.252 30.057 30.300 0.014 0.000 0.864 27 R HN 0.378 nan 8.270 nan 0.000 0.440 28 R N 0.196 120.709 120.500 0.021 0.000 2.120 28 R HA -0.072 4.267 4.340 -0.002 0.000 0.234 28 R C 1.921 178.231 176.300 0.017 0.000 1.123 28 R CA 1.332 57.446 56.100 0.023 0.000 0.975 28 R CB -0.165 30.156 30.300 0.035 0.000 0.866 28 R HN 0.166 nan 8.270 nan 0.000 0.446 29 A N -0.046 122.782 122.820 0.013 0.000 2.238 29 A HA 0.207 4.526 4.320 -0.002 0.000 0.208 29 A C 1.361 178.948 177.584 0.006 0.000 1.177 29 A CA 0.695 52.736 52.037 0.007 0.000 0.804 29 A CB -0.140 18.861 19.000 0.002 0.000 0.823 29 A HN 0.440 nan 8.150 nan 0.000 0.482 30 G N -0.753 108.052 108.800 0.008 0.000 2.143 30 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.248 30 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.248 30 G C 0.107 175.012 174.900 0.008 0.000 0.991 30 G CA 0.324 45.428 45.100 0.008 0.000 0.689 30 G HN 0.489 nan 8.290 nan 0.000 0.522 31 I N 0.359 120.933 120.570 0.008 0.000 2.575 31 I HA 0.228 4.397 4.170 -0.002 0.000 0.285 31 I C 0.791 176.920 176.117 0.020 0.000 1.085 31 I CA -0.194 61.114 61.300 0.013 0.000 1.403 31 I CB 0.876 38.880 38.000 0.006 0.000 1.409 31 I HN -0.030 nan 8.210 nan 0.000 0.557 32 K N 5.370 125.788 120.400 0.031 0.000 2.292 32 K HA 0.368 4.687 4.320 -0.002 0.000 0.290 32 K C -1.017 175.621 176.600 0.063 0.000 1.083 32 K CA -0.301 56.012 56.287 0.042 0.000 0.918 32 K CB 0.808 33.333 32.500 0.042 0.000 1.089 32 K HN 0.305 nan 8.250 nan 0.000 0.473 33 V N 3.028 122.969 119.914 0.045 0.000 2.435 33 V HA 0.204 4.323 4.120 -0.002 0.000 0.290 33 V C 0.028 176.143 176.094 0.034 0.000 1.030 33 V CA -0.687 61.633 62.300 0.033 0.000 0.881 33 V CB 1.746 33.574 31.823 0.009 0.000 0.983 33 V HN 0.679 nan 8.190 nan 0.000 0.445 34 T N 4.411 118.978 114.554 0.021 0.000 2.756 34 T HA 0.378 4.727 4.350 -0.002 0.000 0.290 34 T C -0.168 174.503 174.700 -0.049 0.000 0.985 34 T CA -0.293 61.810 62.100 0.004 0.000 0.955 34 T CB 1.245 70.138 68.868 0.043 0.000 0.930 34 T HN 0.349 nan 8.240 nan 0.000 0.451 35 V N 3.665 123.562 119.914 -0.027 0.000 2.372 35 V HA 0.542 4.662 4.120 -0.002 0.000 0.261 35 V C 0.510 176.584 176.094 -0.034 0.000 1.055 35 V CA -0.649 61.631 62.300 -0.034 0.000 0.930 35 V CB 0.170 31.982 31.823 -0.018 0.000 1.031 35 V HN 1.019 nan 8.190 nan 0.000 0.479 36 A N 4.305 127.093 122.820 -0.052 0.000 2.288 36 A HA 0.748 5.067 4.320 -0.002 0.000 0.320 36 A C 0.578 178.143 177.584 -0.032 0.000 1.217 36 A CA -0.225 51.786 52.037 -0.044 0.000 0.840 36 A CB 0.994 19.951 19.000 -0.072 0.000 1.179 36 A HN 0.915 nan 8.150 nan 0.000 0.504 37 G N 1.468 110.257 108.800 -0.019 0.000 2.360 37 G HA2 0.395 4.354 3.960 -0.002 0.000 0.279 37 G HA3 0.395 4.354 3.960 -0.002 0.000 0.279 37 G C 0.750 175.642 174.900 -0.013 0.000 1.189 37 G CA -0.275 44.817 45.100 -0.014 0.000 0.941 37 G HN 0.901 nan 8.290 nan 0.000 0.445 38 L N 3.548 124.764 121.223 -0.012 0.000 2.021 38 L HA -0.140 4.199 4.340 -0.002 0.000 0.215 38 L C 2.630 179.498 176.870 -0.004 0.000 1.074 38 L CA 2.869 57.704 54.840 -0.008 0.000 0.760 38 L CB -0.232 41.826 42.059 -0.002 0.000 0.889 38 L HN 0.529 nan 8.230 nan 0.000 0.433 39 A N -1.738 121.081 122.820 -0.002 0.000 2.251 39 A HA 0.564 4.883 4.320 -0.002 0.000 0.209 39 A C 1.024 178.607 177.584 -0.001 0.000 1.187 39 A CA 0.588 52.624 52.037 -0.001 0.000 0.823 39 A CB -0.738 18.262 19.000 0.000 0.000 0.846 39 A HN 0.760 nan 8.150 nan 0.000 0.486 40 G N -1.023 107.776 108.800 -0.002 0.000 2.334 40 G HA2 0.044 4.003 3.960 -0.002 0.000 0.315 40 G HA3 0.044 4.003 3.960 -0.002 0.000 0.315 40 G C 0.116 175.015 174.900 -0.001 0.000 1.284 40 G CA -0.077 45.023 45.100 -0.001 0.000 0.985 40 G HN 0.105 nan 8.290 nan 0.000 0.504 41 K N -0.168 120.232 120.400 0.000 0.000 2.444 41 K HA 0.149 4.468 4.320 -0.002 0.000 0.193 41 K C 0.110 176.710 176.600 -0.000 0.000 1.024 41 K CA 0.127 56.415 56.287 0.001 0.000 1.077 41 K CB -0.041 32.460 32.500 0.003 0.000 0.833 41 K HN 0.427 nan 8.250 nan 0.000 0.517 42 D N 2.077 122.477 120.400 -0.000 0.000 2.357 42 D HA 0.079 4.718 4.640 -0.002 0.000 0.242 42 D C -2.368 173.931 176.300 -0.002 0.000 1.153 42 D CA -1.658 52.341 54.000 -0.001 0.000 0.918 42 D CB 0.671 41.471 40.800 -0.001 0.000 1.181 42 D HN 0.011 nan 8.370 nan 0.000 0.435 43 P HA 0.016 nan 4.420 nan 0.000 0.267 43 P C -0.637 176.661 177.300 -0.003 0.000 1.200 43 P CA -0.085 63.013 63.100 -0.002 0.000 0.772 43 P CB 0.568 32.267 31.700 -0.002 0.000 0.855 44 V N 3.394 123.306 119.914 -0.005 0.000 2.417 44 V HA 0.246 4.365 4.120 -0.002 0.000 0.291 44 V C 0.267 176.357 176.094 -0.007 0.000 1.024 44 V CA -0.473 61.824 62.300 -0.006 0.000 0.861 44 V CB 1.292 33.111 31.823 -0.007 0.000 0.985 44 V HN 0.478 nan 8.190 nan 0.000 0.436 45 Q N 3.526 123.322 119.800 -0.007 0.000 2.361 45 Q HA 0.275 4.614 4.340 -0.002 0.000 0.250 45 Q C -0.406 175.588 176.000 -0.010 0.000 1.023 45 Q CA -0.410 55.388 55.803 -0.008 0.000 0.915 45 Q CB 0.695 29.429 28.738 -0.007 0.000 1.238 45 Q HN 0.887 nan 8.270 nan 0.000 0.451 46 C N 1.522 120.815 119.300 -0.011 0.000 2.553 46 C HA 0.094 4.553 4.460 -0.002 0.000 0.345 46 C C 2.137 177.117 174.990 -0.017 0.000 1.369 46 C CA -0.337 58.672 59.018 -0.015 0.000 2.447 46 C CB 0.932 28.662 27.740 -0.016 0.000 2.358 46 C HN 1.028 nan 8.230 nan 0.000 0.676 47 S N -0.347 115.340 115.700 -0.022 0.000 2.447 47 S HA -0.065 4.404 4.470 -0.002 0.000 0.233 47 S C 1.336 175.923 174.600 -0.022 0.000 1.006 47 S CA 1.419 59.604 58.200 -0.025 0.000 0.957 47 S CB -0.211 62.969 63.200 -0.035 0.000 0.773 47 S HN 0.690 nan 8.310 nan 0.000 0.507 48 R N 0.734 121.222 120.500 -0.019 0.000 2.652 48 R HA 0.330 4.669 4.340 -0.002 0.000 0.372 48 R C -0.314 175.980 176.300 -0.011 0.000 1.104 48 R CA 0.291 56.382 56.100 -0.015 0.000 1.072 48 R CB 0.119 30.410 30.300 -0.014 0.000 1.367 48 R HN 0.144 nan 8.270 nan 0.000 0.577 49 D N -1.739 118.655 120.400 -0.011 0.000 2.946 49 D HA -0.152 4.487 4.640 -0.002 0.000 0.202 49 D C -0.509 175.787 176.300 -0.006 0.000 1.068 49 D CA 0.856 54.852 54.000 -0.008 0.000 1.011 49 D CB -1.132 39.664 40.800 -0.007 0.000 1.105 49 D HN 0.053 nan 8.370 nan 0.000 0.425 50 V N 0.945 120.854 119.914 -0.007 0.000 2.655 50 V HA 0.156 4.275 4.120 -0.002 0.000 0.300 50 V C 0.989 177.080 176.094 -0.006 0.000 1.044 50 V CA -0.083 62.214 62.300 -0.005 0.000 1.095 50 V CB 1.630 33.450 31.823 -0.006 0.000 0.952 50 V HN -0.032 nan 8.190 nan 0.000 0.485 51 V N 7.033 126.945 119.914 -0.004 0.000 2.347 51 V HA 0.462 4.582 4.120 -0.002 0.000 0.280 51 V C -0.050 176.042 176.094 -0.003 0.000 1.021 51 V CA -0.306 61.992 62.300 -0.004 0.000 0.847 51 V CB 1.362 33.184 31.823 -0.003 0.000 0.990 51 V HN 0.629 nan 8.190 nan 0.000 0.444 52 I N 4.251 124.818 120.570 -0.004 0.000 2.404 52 I HA 0.360 4.529 4.170 -0.002 0.000 0.293 52 I C -0.033 176.082 176.117 -0.003 0.000 0.992 52 I CA -0.321 60.977 61.300 -0.004 0.000 1.149 52 I CB 1.694 39.690 38.000 -0.006 0.000 1.315 52 I HN 0.600 nan 8.210 nan 0.000 0.446 53 C N 9.314 128.613 119.300 -0.002 0.000 2.303 53 C HA 0.481 4.940 4.460 -0.002 0.000 0.341 53 C C -1.801 173.188 174.990 -0.002 0.000 1.244 53 C CA -1.600 57.417 59.018 -0.001 0.000 1.765 53 C CB -0.198 27.542 27.740 0.000 0.000 2.379 53 C HN 0.517 nan 8.230 nan 0.000 0.530 54 P HA 0.179 nan 4.420 nan 0.000 0.270 54 P C 0.319 177.618 177.300 -0.001 0.000 1.223 54 P CA 0.203 63.300 63.100 -0.004 0.000 0.785 54 P CB 0.711 32.407 31.700 -0.007 0.000 0.923 55 D N -0.425 119.975 120.400 -0.000 0.000 2.219 55 D HA 0.093 4.732 4.640 -0.002 0.000 0.205 55 D C 0.732 177.038 176.300 0.009 0.000 0.970 55 D CA 1.311 55.314 54.000 0.006 0.000 0.851 55 D CB 0.168 40.974 40.800 0.010 0.000 0.943 55 D HN 0.508 nan 8.370 nan 0.000 0.488 56 A N -0.223 122.601 122.820 0.006 0.000 2.601 56 A HA 0.483 4.802 4.320 -0.002 0.000 0.291 56 A C -0.434 177.152 177.584 0.003 0.000 1.075 56 A CA -0.543 51.500 52.037 0.009 0.000 0.671 56 A CB 0.939 19.951 19.000 0.021 0.000 1.277 56 A HN 0.016 nan 8.150 nan 0.000 0.417 57 S N 0.001 115.704 115.700 0.005 0.000 2.593 57 S HA 0.343 4.812 4.470 -0.002 0.000 0.269 57 S C 1.022 175.622 174.600 0.000 0.000 1.334 57 S CA 0.128 58.328 58.200 0.001 0.000 1.015 57 S CB 0.691 63.893 63.200 0.004 0.000 0.912 57 S HN 1.655 nan 8.310 nan 0.000 0.541 58 L N 1.234 122.453 121.223 -0.007 0.000 2.083 58 L HA -0.024 4.315 4.340 -0.002 0.000 0.209 58 L C 2.557 179.429 176.870 0.002 0.000 1.083 58 L CA 2.176 57.008 54.840 -0.012 0.000 0.752 58 L CB -1.094 40.953 42.059 -0.020 0.000 0.899 58 L HN 1.025 nan 8.230 nan 0.000 0.433 59 E N -0.747 119.455 120.200 0.004 0.000 2.097 59 E HA -0.271 4.078 4.350 -0.002 0.000 0.196 59 E C 1.612 178.222 176.600 0.018 0.000 1.000 59 E CA 1.831 58.236 56.400 0.008 0.000 0.804 59 E CB -0.002 29.701 29.700 0.006 0.000 0.740 59 E HN 0.559 nan 8.360 nan 0.000 0.454 60 D N -0.395 120.017 120.400 0.020 0.000 2.137 60 D HA -0.053 4.586 4.640 -0.002 0.000 0.202 60 D C 1.786 178.117 176.300 0.051 0.000 0.970 60 D CA 1.269 55.286 54.000 0.029 0.000 0.837 60 D CB -0.333 40.481 40.800 0.024 0.000 0.981 60 D HN 0.289 nan 8.370 nan 0.000 0.475 61 A N 1.609 124.464 122.820 0.058 0.000 2.015 61 A HA -0.182 4.138 4.320 -0.002 0.000 0.219 61 A C 1.966 179.657 177.584 0.177 0.000 1.163 61 A CA 1.535 53.642 52.037 0.116 0.000 0.646 61 A CB -0.502 18.530 19.000 0.054 0.000 0.806 61 A HN 0.354 nan 8.150 nan 0.000 0.448 62 K N -0.168 120.294 120.400 0.104 0.000 2.365 62 K HA -0.042 4.277 4.320 -0.002 0.000 0.199 62 K C 1.258 177.919 176.600 0.103 0.000 1.045 62 K CA 1.427 57.788 56.287 0.123 0.000 0.962 62 K CB -0.161 32.372 32.500 0.056 0.000 0.759 62 K HN 0.292 nan 8.250 nan 0.000 0.469 63 K N 0.722 121.164 120.400 0.069 0.000 2.486 63 K HA 0.032 4.351 4.320 -0.002 0.000 0.194 63 K C 0.740 177.352 176.600 0.019 0.000 1.033 63 K CA 0.530 56.838 56.287 0.035 0.000 1.004 63 K CB 0.384 32.898 32.500 0.023 0.000 0.798 63 K HN 0.121 nan 8.250 nan 0.000 0.495 64 E N 0.177 120.398 120.200 0.035 0.000 2.499 64 E HA 0.118 4.467 4.350 -0.002 0.000 0.199 64 E C 0.713 177.176 176.600 -0.228 0.000 1.016 64 E CA -0.051 56.326 56.400 -0.039 0.000 0.933 64 E CB 0.563 30.276 29.700 0.021 0.000 1.050 64 E HN 0.290 nan 8.360 nan 0.000 0.462 65 G N 2.303 110.988 108.800 -0.192 0.000 2.494 65 G HA2 0.323 4.282 3.960 -0.002 0.000 0.270 65 G HA3 0.323 4.282 3.960 -0.002 0.000 0.270 65 G C -1.984 172.739 174.900 -0.295 0.000 1.423 65 G CA -0.634 44.190 45.100 -0.460 0.000 1.055 65 G HN 0.026 nan 8.290 nan 0.000 0.536 66 P HA 0.356 nan 4.420 nan 0.000 0.278 66 P C -1.555 175.544 177.300 -0.336 0.000 1.258 66 P CA -0.362 62.636 63.100 -0.169 0.000 0.811 66 P CB 0.740 32.411 31.700 -0.049 0.000 1.063 67 Y N -0.808 119.486 120.300 -0.009 0.000 2.420 67 Y HA 0.186 4.735 4.550 -0.001 0.000 0.334 67 Y C 1.690 177.584 175.900 -0.010 0.000 1.094 67 Y CA -0.220 57.875 58.100 -0.009 0.000 1.126 67 Y CB 1.052 39.506 38.460 -0.009 0.000 1.217 67 Y HN 0.310 nan 8.280 nan 0.000 0.462 68 D N 0.739 121.216 120.400 0.129 0.000 2.269 68 D HA -0.033 4.606 4.640 -0.002 0.000 0.208 68 D C -0.290 176.049 176.300 0.064 0.000 0.963 68 D CA 1.163 55.203 54.000 0.067 0.000 0.864 68 D CB 0.733 41.555 40.800 0.037 0.000 0.936 68 D HN 0.191 nan 8.370 nan 0.000 0.505 69 V N 0.675 120.639 119.914 0.082 0.000 2.932 69 V HA 0.279 4.398 4.120 -0.002 0.000 0.307 69 V C -1.391 174.719 176.094 0.026 0.000 1.147 69 V CA -0.713 61.609 62.300 0.036 0.000 0.951 69 V CB 2.599 34.416 31.823 -0.011 0.000 1.031 69 V HN -0.263 nan 8.190 nan 0.000 0.426 70 V N 6.633 126.552 119.914 0.009 0.000 2.398 70 V HA 0.562 4.681 4.120 -0.002 0.000 0.286 70 V C -0.279 175.813 176.094 -0.004 0.000 1.026 70 V CA -0.500 61.782 62.300 -0.029 0.000 0.868 70 V CB 1.675 33.487 31.823 -0.018 0.000 0.982 70 V HN 0.661 nan 8.190 nan 0.000 0.443 71 V N 6.572 126.478 119.914 -0.014 0.000 2.417 71 V HA 0.476 4.595 4.120 -0.002 0.000 0.291 71 V C -0.222 175.904 176.094 0.054 0.000 1.024 71 V CA -0.520 61.810 62.300 0.050 0.000 0.861 71 V CB 1.726 33.573 31.823 0.040 0.000 0.985 71 V HN 0.650 nan 8.190 nan 0.000 0.436 72 L N 7.230 128.509 121.223 0.093 0.000 2.301 72 L HA 0.447 4.786 4.340 -0.002 0.000 0.278 72 L C -2.436 174.459 176.870 0.043 0.000 1.022 72 L CA -1.669 53.205 54.840 0.057 0.000 0.854 72 L CB 1.504 43.594 42.059 0.052 0.000 1.226 72 L HN 0.409 nan 8.230 nan 0.000 0.429 73 P HA 0.094 nan 4.420 nan 0.000 0.271 73 P C 0.278 177.551 177.300 -0.046 0.000 1.244 73 P CA -0.142 62.949 63.100 -0.015 0.000 0.793 73 P CB 0.750 32.445 31.700 -0.010 0.000 0.984 74 G N -1.182 107.573 108.800 -0.074 0.000 2.630 74 G HA2 0.548 4.507 3.960 -0.002 0.000 0.223 74 G HA3 0.548 4.507 3.960 -0.002 0.000 0.223 74 G C -0.168 174.696 174.900 -0.061 0.000 1.434 74 G CA -0.520 44.535 45.100 -0.074 0.000 1.057 74 G HN 0.830 nan 8.290 nan 0.000 0.570 75 G N -0.997 107.759 108.800 -0.073 0.000 3.409 75 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.686 75 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.686 75 G C 0.401 175.263 174.900 -0.063 0.000 1.017 75 G CA 0.553 45.612 45.100 -0.069 0.000 0.854 75 G HN 0.935 nan 8.290 nan 0.000 0.508 76 N N 1.015 119.670 118.700 -0.075 0.000 2.149 76 N HA -0.100 4.639 4.740 -0.002 0.000 0.188 76 N C 2.135 177.621 175.510 -0.041 0.000 1.019 76 N CA 2.035 55.049 53.050 -0.061 0.000 0.857 76 N CB -0.062 38.383 38.487 -0.070 0.000 0.997 76 N HN 0.458 nan 8.380 nan 0.000 0.426 77 L N -0.517 120.684 121.223 -0.037 0.000 2.307 77 L HA 0.320 4.659 4.340 -0.002 0.000 0.211 77 L C 2.258 179.116 176.870 -0.019 0.000 1.099 77 L CA 1.057 55.882 54.840 -0.025 0.000 0.816 77 L CB -1.417 40.628 42.059 -0.023 0.000 0.952 77 L HN 0.257 nan 8.230 nan 0.000 0.455 78 G N -0.447 108.340 108.800 -0.022 0.000 2.421 78 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.216 78 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.216 78 G C 1.698 176.592 174.900 -0.010 0.000 1.171 78 G CA 0.900 45.991 45.100 -0.016 0.000 0.775 78 G HN 0.442 nan 8.290 nan 0.000 0.543 79 A N 0.155 122.965 122.820 -0.017 0.000 1.933 79 A HA -0.091 4.229 4.320 -0.002 0.000 0.218 79 A C 2.304 179.884 177.584 -0.007 0.000 1.175 79 A CA 2.263 54.294 52.037 -0.011 0.000 0.628 79 A CB -0.457 18.530 19.000 -0.021 0.000 0.814 79 A HN 0.424 nan 8.150 nan 0.000 0.444 80 Q N 0.485 120.278 119.800 -0.012 0.000 2.061 80 Q HA -0.175 4.164 4.340 -0.002 0.000 0.204 80 Q C 1.850 177.851 176.000 0.002 0.000 0.984 80 Q CA 2.163 57.960 55.803 -0.011 0.000 0.846 80 Q CB -0.319 28.412 28.738 -0.012 0.000 0.902 80 Q HN 0.657 nan 8.270 nan 0.000 0.421 81 N N -0.257 118.447 118.700 0.007 0.000 2.120 81 N HA -0.123 4.616 4.740 -0.002 0.000 0.188 81 N C 1.734 177.268 175.510 0.041 0.000 1.024 81 N CA 1.307 54.367 53.050 0.018 0.000 0.852 81 N CB -0.272 38.222 38.487 0.011 0.000 1.003 81 N HN 0.305 nan 8.380 nan 0.000 0.424 82 L N 0.537 121.787 121.223 0.046 0.000 2.042 82 L HA -0.127 4.212 4.340 -0.002 0.000 0.210 82 L C 2.200 179.178 176.870 0.181 0.000 1.076 82 L CA 0.915 55.810 54.840 0.093 0.000 0.749 82 L CB -0.420 41.683 42.059 0.074 0.000 0.893 82 L HN 0.072 nan 8.230 nan 0.000 0.432 83 S N -0.617 115.118 115.700 0.059 0.000 2.423 83 S HA -0.151 4.318 4.470 -0.002 0.000 0.231 83 S C 1.649 176.218 174.600 -0.051 0.000 1.014 83 S CA 1.068 59.206 58.200 -0.102 0.000 0.965 83 S CB -0.139 62.992 63.200 -0.115 0.000 0.785 83 S HN 0.468 nan 8.310 nan 0.000 0.495 84 E N 0.715 120.949 120.200 0.056 0.000 2.479 84 E HA 0.125 4.474 4.350 -0.002 0.000 0.193 84 E C 0.275 176.946 176.600 0.119 0.000 1.049 84 E CA -0.165 56.276 56.400 0.069 0.000 0.870 84 E CB 0.357 30.078 29.700 0.035 0.000 0.944 84 E HN 0.158 nan 8.360 nan 0.000 0.492 85 S N 0.064 115.863 115.700 0.166 0.000 2.452 85 S HA 0.377 4.847 4.470 -0.002 0.000 0.284 85 S C 0.939 175.574 174.600 0.057 0.000 1.171 85 S CA -0.220 58.036 58.200 0.094 0.000 1.064 85 S CB 1.337 64.573 63.200 0.060 0.000 0.967 85 S HN 0.220 nan 8.310 nan 0.000 0.484 86 A N 5.242 128.076 122.820 0.024 0.000 1.969 86 A HA 0.148 4.467 4.320 -0.002 0.000 0.218 86 A C 2.300 179.837 177.584 -0.078 0.000 1.169 86 A CA 1.636 53.660 52.037 -0.021 0.000 0.635 86 A CB -1.150 17.849 19.000 -0.001 0.000 0.810 86 A HN 1.158 nan 8.150 nan 0.000 0.445 87 A N -0.448 122.339 122.820 -0.056 0.000 1.902 87 A HA 0.004 4.323 4.320 -0.002 0.000 0.217 87 A C 2.204 179.724 177.584 -0.106 0.000 1.181 87 A CA 1.744 53.744 52.037 -0.061 0.000 0.623 87 A CB -0.905 18.075 19.000 -0.034 0.000 0.818 87 A HN 0.381 nan 8.150 nan 0.000 0.443 88 V N 0.367 120.202 119.914 -0.131 0.000 2.343 88 V HA -0.287 3.832 4.120 -0.002 0.000 0.247 88 V C 2.518 178.363 176.094 -0.416 0.000 1.051 88 V CA 2.376 64.561 62.300 -0.193 0.000 1.036 88 V CB -0.706 31.064 31.823 -0.087 0.000 0.654 88 V HN 0.679 nan 8.190 nan 0.000 0.451 89 K N 0.159 120.129 120.400 -0.718 0.000 2.044 89 K HA -0.262 4.057 4.320 -0.002 0.000 0.210 89 K C 2.148 178.578 176.600 -0.283 0.000 1.049 89 K CA 2.195 58.042 56.287 -0.734 0.000 0.927 89 K CB -0.154 32.063 32.500 -0.471 0.000 0.713 89 K HN 0.593 nan 8.250 nan 0.000 0.443 90 E N 0.284 120.378 120.200 -0.178 0.000 2.106 90 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 90 E C 2.120 178.677 176.600 -0.072 0.000 0.984 90 E CA 1.212 57.555 56.400 -0.095 0.000 0.806 90 E CB -0.080 29.583 29.700 -0.063 0.000 0.750 90 E HN 0.354 nan 8.360 nan 0.000 0.458 91 I N 1.049 121.573 120.570 -0.077 0.000 2.179 91 I HA -0.292 3.877 4.170 -0.002 0.000 0.242 91 I C 2.306 178.404 176.117 -0.031 0.000 1.088 91 I CA 1.084 62.362 61.300 -0.037 0.000 1.357 91 I CB -0.175 37.801 38.000 -0.038 0.000 1.051 91 I HN 0.109 nan 8.210 nan 0.000 0.409 92 L N 0.139 121.325 121.223 -0.062 0.000 2.093 92 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 92 L C 2.638 179.498 176.870 -0.018 0.000 1.085 92 L CA 1.122 55.947 54.840 -0.026 0.000 0.755 92 L CB -0.617 41.433 42.059 -0.015 0.000 0.904 92 L HN 0.166 nan 8.230 nan 0.000 0.435 93 K N 0.474 120.850 120.400 -0.041 0.000 2.026 93 K HA -0.181 4.138 4.320 -0.002 0.000 0.208 93 K C 1.948 178.536 176.600 -0.019 0.000 1.048 93 K CA 1.493 57.759 56.287 -0.034 0.000 0.929 93 K CB -0.212 32.259 32.500 -0.047 0.000 0.713 93 K HN 0.442 nan 8.250 nan 0.000 0.439 94 E N 0.647 120.837 120.200 -0.017 0.000 2.106 94 E HA -0.217 4.132 4.350 -0.002 0.000 0.192 94 E C 2.167 178.771 176.600 0.008 0.000 0.984 94 E CA 0.930 57.328 56.400 -0.004 0.000 0.806 94 E CB -0.017 29.683 29.700 -0.001 0.000 0.750 94 E HN 0.185 nan 8.360 nan 0.000 0.458 95 Q N 1.346 121.155 119.800 0.016 0.000 2.084 95 Q HA -0.221 4.118 4.340 -0.002 0.000 0.202 95 Q C 1.931 177.945 176.000 0.022 0.000 0.978 95 Q CA 1.816 57.636 55.803 0.028 0.000 0.844 95 Q CB -0.037 28.723 28.738 0.037 0.000 0.898 95 Q HN 0.292 nan 8.270 nan 0.000 0.426 96 E N -0.703 119.507 120.200 0.017 0.000 2.077 96 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 96 E C 1.475 178.081 176.600 0.010 0.000 0.989 96 E CA 1.280 57.691 56.400 0.017 0.000 0.800 96 E CB -0.096 29.612 29.700 0.013 0.000 0.746 96 E HN 0.385 nan 8.360 nan 0.000 0.452 97 N N 0.662 119.364 118.700 0.002 0.000 2.244 97 N HA -0.156 4.583 4.740 -0.002 0.000 0.183 97 N C 1.640 177.152 175.510 0.003 0.000 1.016 97 N CA 1.296 54.346 53.050 -0.001 0.000 0.866 97 N CB -0.241 38.242 38.487 -0.007 0.000 0.980 97 N HN 0.357 nan 8.380 nan 0.000 0.430 98 R N 0.901 121.405 120.500 0.006 0.000 2.334 98 R HA 0.199 4.538 4.340 -0.002 0.000 0.220 98 R C -0.265 176.041 176.300 0.010 0.000 0.917 98 R CA -0.023 56.081 56.100 0.007 0.000 1.073 98 R CB -0.061 30.243 30.300 0.006 0.000 1.056 98 R HN -0.132 nan 8.270 nan 0.000 0.506 99 K N 0.242 120.650 120.400 0.014 0.000 3.125 99 K HA -0.129 4.190 4.320 -0.002 0.000 0.268 99 K C -0.107 176.504 176.600 0.019 0.000 1.078 99 K CA 0.561 56.858 56.287 0.017 0.000 0.775 99 K CB -1.628 30.880 32.500 0.013 0.000 1.253 99 K HN 0.628 nan 8.250 nan 0.000 0.486 100 G N 0.487 109.301 108.800 0.023 0.000 2.412 100 G HA2 0.534 4.493 3.960 -0.002 0.000 0.318 100 G HA3 0.534 4.493 3.960 -0.002 0.000 0.318 100 G C -0.444 174.474 174.900 0.030 0.000 1.146 100 G CA -0.874 44.243 45.100 0.028 0.000 0.882 100 G HN 0.132 nan 8.290 nan 0.000 0.501 101 L N 0.918 122.157 121.223 0.027 0.000 2.456 101 L HA 0.465 4.804 4.340 -0.002 0.000 0.272 101 L C -0.141 176.746 176.870 0.030 0.000 1.189 101 L CA 0.158 55.011 54.840 0.023 0.000 0.846 101 L CB 0.435 42.498 42.059 0.006 0.000 1.111 101 L HN 0.343 nan 8.230 nan 0.000 0.475 102 I N 4.891 125.485 120.570 0.039 0.000 2.466 102 I HA 0.596 4.765 4.170 -0.002 0.000 0.289 102 I C -0.490 175.670 176.117 0.070 0.000 1.026 102 I CA -0.581 60.750 61.300 0.052 0.000 1.078 102 I CB 1.732 39.769 38.000 0.063 0.000 1.249 102 I HN 0.741 nan 8.210 nan 0.000 0.429 103 A N 5.215 128.089 122.820 0.090 0.000 2.343 103 A HA 0.957 5.276 4.320 -0.002 0.000 0.316 103 A C -0.840 176.941 177.584 0.329 0.000 1.104 103 A CA -0.475 51.674 52.037 0.186 0.000 0.768 103 A CB 1.520 20.515 19.000 -0.009 0.000 1.213 103 A HN 0.813 nan 8.150 nan 0.000 0.456 104 A N 2.130 125.158 122.820 0.347 0.000 2.486 104 A HA 0.775 5.094 4.320 -0.002 0.000 0.300 104 A C -1.119 176.354 177.584 -0.185 0.000 1.048 104 A CA -0.310 51.796 52.037 0.114 0.000 0.696 104 A CB 1.011 20.037 19.000 0.042 0.000 1.278 104 A HN 1.432 nan 8.150 nan 0.000 0.405 105 I N 1.914 122.253 120.570 -0.384 0.000 2.608 105 I HA 0.559 4.728 4.170 -0.002 0.000 0.295 105 I C 0.650 176.606 176.117 -0.268 0.000 1.049 105 I CA 0.334 61.281 61.300 -0.589 0.000 1.063 105 I CB 1.551 38.886 38.000 -1.108 0.000 1.248 105 I HN 1.736 nan 8.210 nan 0.000 0.424 106 C N 4.488 123.679 119.300 -0.183 0.000 1.224 106 C HA -0.300 4.159 4.460 -0.002 0.000 0.070 106 C C 2.105 177.089 174.990 -0.011 0.000 0.528 106 C CA 1.083 60.077 59.018 -0.041 0.000 0.666 106 C CB -1.758 25.946 27.740 -0.060 0.000 3.213 106 C HN 1.154 nan 8.230 nan 0.000 1.095 107 A N 1.310 124.108 122.820 -0.037 0.000 2.132 107 A HA 0.427 4.746 4.320 -0.002 0.000 0.213 107 A C 2.400 179.962 177.584 -0.036 0.000 1.154 107 A CA 2.005 54.023 52.037 -0.030 0.000 0.753 107 A CB -1.159 17.811 19.000 -0.049 0.000 0.826 107 A HN 2.257 nan 8.150 nan 0.000 0.469 108 G N 1.222 109.990 108.800 -0.053 0.000 2.505 108 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.220 108 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.220 108 G C -0.340 174.544 174.900 -0.026 0.000 1.145 108 G CA 1.376 46.453 45.100 -0.038 0.000 0.761 108 G HN 0.504 nan 8.290 nan 0.000 0.571 109 P HA -0.061 nan 4.420 nan 0.000 0.222 109 P C 2.169 179.436 177.300 -0.056 0.000 1.147 109 P CA 1.830 64.892 63.100 -0.063 0.000 0.790 109 P CB -0.291 31.343 31.700 -0.109 0.000 0.780 110 T N -3.200 111.336 114.554 -0.029 0.000 2.929 110 T HA -0.078 4.271 4.350 -0.002 0.000 0.271 110 T C 1.837 176.536 174.700 -0.000 0.000 1.085 110 T CA 1.095 63.191 62.100 -0.007 0.000 1.125 110 T CB -0.996 67.870 68.868 -0.002 0.000 0.874 110 T HN 0.010 nan 8.240 nan 0.000 0.494 111 A N 1.605 124.425 122.820 -0.000 0.000 2.015 111 A HA 0.208 4.527 4.320 -0.002 0.000 0.219 111 A C 2.377 179.997 177.584 0.060 0.000 1.163 111 A CA 1.045 53.081 52.037 -0.002 0.000 0.646 111 A CB -0.776 18.266 19.000 0.069 0.000 0.806 111 A HN 0.578 nan 8.150 nan 0.000 0.448 112 L N -1.033 120.249 121.223 0.098 0.000 2.046 112 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 112 L C 2.544 179.594 176.870 0.300 0.000 1.077 112 L CA 1.228 56.178 54.840 0.183 0.000 0.747 112 L CB -0.691 41.456 42.059 0.146 0.000 0.896 112 L HN 0.474 nan 8.230 nan 0.000 0.432 113 L N 0.570 121.975 121.223 0.303 0.000 2.017 113 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 113 L C 2.674 179.684 176.870 0.234 0.000 1.073 113 L CA 2.044 57.161 54.840 0.461 0.000 0.745 113 L CB -0.786 41.492 42.059 0.365 0.000 0.894 113 L HN 0.135 nan 8.230 nan 0.000 0.432 114 A N -1.409 121.418 122.820 0.012 0.000 1.940 114 A HA -0.232 4.087 4.320 -0.002 0.000 0.219 114 A C 1.879 179.329 177.584 -0.224 0.000 1.176 114 A CA 1.869 53.798 52.037 -0.180 0.000 0.631 114 A CB -0.902 17.844 19.000 -0.424 0.000 0.814 114 A HN 0.724 nan 8.150 nan 0.000 0.446 115 H N -0.684 118.417 119.070 0.052 0.000 2.529 115 H HA 0.206 4.762 4.556 -0.001 0.000 0.277 115 H C -0.235 175.037 175.328 -0.093 0.000 1.004 115 H CA 0.471 56.514 56.048 -0.008 0.000 1.167 115 H CB -0.097 29.666 29.762 0.003 0.000 1.445 115 H HN 0.659 nan 8.280 nan 0.000 0.554 116 E N 0.632 120.789 120.200 -0.072 0.000 2.389 116 E HA -0.155 4.194 4.350 -0.002 0.000 0.243 116 E C -0.546 175.717 176.600 -0.562 0.000 1.154 116 E CA 0.133 56.173 56.400 -0.599 0.000 0.723 116 E CB -1.157 28.197 29.700 -0.576 0.000 1.261 116 E HN 0.302 nan 8.360 nan 0.000 0.390 117 I N 0.359 120.856 120.570 -0.122 0.000 2.359 117 I HA 0.267 4.436 4.170 -0.002 0.000 0.294 117 I C 1.599 177.845 176.117 0.215 0.000 0.987 117 I CA 0.800 62.112 61.300 0.021 0.000 1.225 117 I CB 0.904 38.973 38.000 0.114 0.000 1.366 117 I HN 0.358 nan 8.210 nan 0.000 0.466 118 G N 5.308 114.198 108.800 0.150 0.000 2.198 118 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.260 118 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.260 118 G C 0.158 175.288 174.900 0.384 0.000 1.025 118 G CA -0.426 44.832 45.100 0.264 0.000 0.769 118 G HN 0.386 nan 8.290 nan 0.000 0.507 119 F N 0.303 120.225 119.950 -0.045 0.000 2.602 119 F HA 0.390 4.916 4.527 -0.001 0.000 0.367 119 F C 1.796 177.527 175.800 -0.114 0.000 1.126 119 F CA 1.083 58.911 58.000 -0.286 0.000 1.321 119 F CB 0.596 39.438 39.000 -0.263 0.000 1.094 119 F HN 0.976 nan 8.300 nan 0.000 0.594 120 G N 1.783 110.579 108.800 -0.007 0.000 2.195 120 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.246 120 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.246 120 G C 0.300 175.269 174.900 0.116 0.000 0.984 120 G CA 0.106 45.236 45.100 0.050 0.000 0.633 120 G HN 0.695 nan 8.290 nan 0.000 0.525 121 S N 0.250 116.081 115.700 0.218 0.000 2.592 121 S HA 0.474 4.943 4.470 -0.002 0.000 0.271 121 S C 0.398 175.131 174.600 0.222 0.000 1.326 121 S CA -0.171 58.164 58.200 0.226 0.000 1.024 121 S CB 1.648 65.012 63.200 0.273 0.000 0.921 121 S HN 0.530 nan 8.310 nan 0.000 0.527 122 K N 1.939 122.415 120.400 0.126 0.000 2.339 122 K HA 0.404 4.723 4.320 -0.002 0.000 0.286 122 K C -0.572 176.046 176.600 0.029 0.000 1.050 122 K CA -0.372 55.959 56.287 0.072 0.000 0.956 122 K CB 0.186 32.705 32.500 0.032 0.000 0.990 122 K HN 0.476 nan 8.250 nan 0.000 0.475 123 V N -0.178 119.714 119.914 -0.038 0.000 3.078 123 V HA 0.637 4.756 4.120 -0.002 0.000 0.311 123 V C -0.683 175.207 176.094 -0.339 0.000 1.138 123 V CA -0.797 61.421 62.300 -0.135 0.000 1.007 123 V CB 1.731 33.447 31.823 -0.179 0.000 1.045 123 V HN 0.770 nan 8.190 nan 0.000 0.432 124 T N 1.395 115.751 114.554 -0.330 0.000 2.926 124 T HA 0.924 5.273 4.350 -0.002 0.000 0.289 124 T C -0.256 174.311 174.700 -0.222 0.000 1.054 124 T CA 0.495 62.297 62.100 -0.496 0.000 1.015 124 T CB 1.820 70.469 68.868 -0.365 0.000 1.167 124 T HN 1.744 nan 8.240 nan 0.000 0.526 125 T N -0.676 113.828 114.554 -0.084 0.000 2.754 125 T HA 0.422 4.771 4.350 -0.002 0.000 0.296 125 T C -0.645 174.106 174.700 0.085 0.000 1.205 125 T CA -0.806 61.326 62.100 0.053 0.000 1.009 125 T CB 0.716 69.683 68.868 0.164 0.000 1.368 125 T HN 0.713 nan 8.240 nan 0.000 0.509 126 H N 1.474 120.547 119.070 0.006 0.000 2.972 126 H HA 0.146 4.701 4.556 -0.002 0.000 0.343 126 H C -1.763 173.602 175.328 0.061 0.000 1.054 126 H CA -0.738 55.318 56.048 0.013 0.000 1.412 126 H CB 1.237 30.988 29.762 -0.018 0.000 1.385 126 H HN 0.313 nan 8.280 nan 0.000 0.600 127 P HA -0.174 nan 4.420 nan 0.000 0.217 127 P C 1.684 179.056 177.300 0.120 0.000 1.151 127 P CA 1.304 64.397 63.100 -0.012 0.000 0.849 127 P CB 0.135 31.759 31.700 -0.128 0.000 0.787 128 L N -2.030 119.413 121.223 0.366 0.000 2.465 128 L HA 0.001 4.340 4.340 -0.002 0.000 0.224 128 L C 2.060 178.982 176.870 0.087 0.000 1.145 128 L CA 0.787 55.737 54.840 0.184 0.000 0.834 128 L CB -0.617 41.532 42.059 0.150 0.000 0.944 128 L HN -0.041 nan 8.230 nan 0.000 0.451 129 A N -0.685 122.203 122.820 0.113 0.000 2.308 129 A HA -0.026 4.293 4.320 -0.002 0.000 0.217 129 A C 2.218 179.814 177.584 0.021 0.000 1.216 129 A CA 0.068 52.138 52.037 0.054 0.000 0.864 129 A CB -0.070 18.971 19.000 0.069 0.000 0.902 129 A HN 0.232 nan 8.150 nan 0.000 0.499 130 K N 0.580 120.959 120.400 -0.035 0.000 2.009 130 K HA -0.229 4.090 4.320 -0.002 0.000 0.210 130 K C 1.035 177.516 176.600 -0.198 0.000 1.049 130 K CA 2.003 58.141 56.287 -0.250 0.000 0.929 130 K CB -0.189 31.961 32.500 -0.582 0.000 0.714 130 K HN 0.313 nan 8.250 nan 0.000 0.440 131 D N 0.564 120.883 120.400 -0.136 0.000 2.123 131 D HA -0.177 4.462 4.640 -0.002 0.000 0.196 131 D C 1.813 178.084 176.300 -0.049 0.000 0.992 131 D CA 1.198 55.140 54.000 -0.095 0.000 0.833 131 D CB -0.090 40.669 40.800 -0.068 0.000 0.954 131 D HN 0.303 nan 8.370 nan 0.000 0.455 132 K N -0.130 120.255 120.400 -0.026 0.000 2.026 132 K HA -0.151 4.168 4.320 -0.002 0.000 0.208 132 K C 2.056 178.673 176.600 0.028 0.000 1.048 132 K CA 1.023 57.312 56.287 0.002 0.000 0.929 132 K CB -0.122 32.380 32.500 0.003 0.000 0.713 132 K HN -0.059 nan 8.250 nan 0.000 0.439 133 M N 0.259 119.877 119.600 0.030 0.000 2.159 133 M HA -0.082 4.397 4.480 -0.002 0.000 0.263 133 M C 1.419 177.798 176.300 0.131 0.000 1.063 133 M CA 1.497 56.839 55.300 0.069 0.000 1.110 133 M CB 0.078 32.715 32.600 0.062 0.000 1.374 133 M HN 0.156 nan 8.290 nan 0.000 0.411 134 M N -0.034 119.598 119.600 0.054 0.000 2.495 134 M HA 0.135 4.614 4.480 -0.002 0.000 0.237 134 M C 0.318 176.616 176.300 -0.004 0.000 1.131 134 M CA 0.032 55.356 55.300 0.039 0.000 1.032 134 M CB -1.603 30.968 32.600 -0.049 0.000 1.513 134 M HN 0.202 nan 8.290 nan 0.000 0.488 135 N N 1.758 120.468 118.700 0.018 0.000 2.434 135 N HA 0.101 4.840 4.740 -0.002 0.000 0.268 135 N C 1.132 176.629 175.510 -0.023 0.000 1.256 135 N CA 1.552 54.602 53.050 -0.000 0.000 0.914 135 N CB 0.334 38.839 38.487 0.030 0.000 1.088 135 N HN 0.570 nan 8.380 nan 0.000 0.478 136 G N 2.395 111.117 108.800 -0.130 0.000 2.194 136 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.236 136 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.236 136 G C 0.756 175.263 174.900 -0.654 0.000 0.987 136 G CA 0.275 45.175 45.100 -0.334 0.000 0.635 136 G HN 1.534 nan 8.290 nan 0.000 0.520 137 G N -0.526 108.030 108.800 -0.406 0.000 2.221 137 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.265 137 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.265 137 G C 0.568 175.193 174.900 -0.458 0.000 1.041 137 G CA 1.202 46.099 45.100 -0.339 0.000 0.807 137 G HN 1.003 nan 8.290 nan 0.000 0.502 138 H N -1.701 117.137 119.070 -0.387 0.000 2.548 138 H HA 0.241 4.797 4.556 -0.001 0.000 0.265 138 H C 0.574 175.374 175.328 -0.880 0.000 0.969 138 H CA 0.900 56.437 56.048 -0.851 0.000 1.155 138 H CB 0.381 29.076 29.762 -1.778 0.000 1.394 138 H HN 0.632 nan 8.280 nan 0.000 0.570 139 Y N -0.592 119.655 120.300 -0.089 0.000 2.605 139 Y HA 0.328 4.877 4.550 -0.002 0.000 0.343 139 Y C 0.327 176.240 175.900 0.022 0.000 1.036 139 Y CA -1.012 57.089 58.100 0.003 0.000 1.065 139 Y CB 1.440 39.932 38.460 0.053 0.000 1.288 139 Y HN -0.305 nan 8.280 nan 0.000 0.481 140 T N 1.246 115.929 114.554 0.215 0.000 2.771 140 T HA 0.254 4.603 4.350 -0.002 0.000 0.281 140 T C -1.342 173.459 174.700 0.168 0.000 0.982 140 T CA -0.482 61.708 62.100 0.150 0.000 0.978 140 T CB 0.191 69.113 68.868 0.091 0.000 0.930 140 T HN 0.389 nan 8.240 nan 0.000 0.447 141 Y N 2.172 122.497 120.300 0.041 0.000 2.301 141 Y HA 0.520 5.069 4.550 -0.002 0.000 0.325 141 Y C 0.490 176.397 175.900 0.012 0.000 1.203 141 Y CA -0.034 58.079 58.100 0.022 0.000 1.255 141 Y CB 1.141 39.606 38.460 0.008 0.000 1.232 141 Y HN 0.593 nan 8.280 nan 0.000 0.501 142 S N 2.850 118.242 115.700 -0.513 0.000 2.548 142 S HA 0.368 4.837 4.470 -0.002 0.000 0.286 142 S C -0.425 173.926 174.600 -0.416 0.000 1.098 142 S CA -0.667 57.342 58.200 -0.319 0.000 0.930 142 S CB 1.198 64.258 63.200 -0.232 0.000 1.070 142 S HN 0.819 nan 8.310 nan 0.000 0.480 143 E N 1.652 121.770 120.200 -0.137 0.000 2.465 143 E HA 0.184 4.533 4.350 -0.002 0.000 0.195 143 E C -0.304 176.253 176.600 -0.072 0.000 1.028 143 E CA -0.305 56.054 56.400 -0.069 0.000 0.899 143 E CB 0.234 29.947 29.700 0.022 0.000 1.032 143 E HN 0.473 nan 8.360 nan 0.000 0.468 144 N N 1.211 119.858 118.700 -0.089 0.000 2.453 144 N HA 0.044 4.783 4.740 -0.002 0.000 0.253 144 N C 0.925 176.400 175.510 -0.059 0.000 1.252 144 N CA 0.233 53.249 53.050 -0.057 0.000 0.917 144 N CB 0.722 39.181 38.487 -0.047 0.000 1.117 144 N HN 0.109 nan 8.380 nan 0.000 0.442 145 R N 0.182 120.665 120.500 -0.029 0.000 2.092 145 R HA 0.040 4.379 4.340 -0.002 0.000 0.231 145 R C 0.008 176.306 176.300 -0.003 0.000 1.119 145 R CA 0.825 56.914 56.100 -0.018 0.000 0.970 145 R CB 0.188 30.492 30.300 0.006 0.000 0.864 145 R HN 0.267 nan 8.270 nan 0.000 0.440 146 V N 0.728 120.651 119.914 0.014 0.000 2.638 146 V HA 0.251 4.370 4.120 -0.002 0.000 0.306 146 V C -1.021 175.082 176.094 0.016 0.000 1.052 146 V CA -0.916 61.413 62.300 0.047 0.000 0.885 146 V CB 2.121 34.000 31.823 0.093 0.000 0.999 146 V HN -0.012 nan 8.190 nan 0.000 0.424 147 E N 3.273 123.480 120.200 0.012 0.000 2.222 147 E HA 0.610 4.959 4.350 -0.002 0.000 0.267 147 E C -1.053 175.561 176.600 0.023 0.000 0.884 147 E CA -0.662 55.734 56.400 -0.007 0.000 0.764 147 E CB 1.930 31.595 29.700 -0.059 0.000 1.169 147 E HN 0.613 nan 8.360 nan 0.000 0.413 148 K N 3.232 123.645 120.400 0.021 0.000 2.541 148 K HA 0.353 4.672 4.320 -0.002 0.000 0.250 148 K C -1.726 174.891 176.600 0.029 0.000 0.950 148 K CA -0.657 55.648 56.287 0.030 0.000 0.805 148 K CB 1.122 33.638 32.500 0.026 0.000 1.166 148 K HN 0.416 nan 8.250 nan 0.000 0.430 149 D N 3.642 124.066 120.400 0.040 0.000 2.440 149 D HA 0.353 4.992 4.640 -0.002 0.000 0.252 149 D C 0.665 176.995 176.300 0.051 0.000 1.180 149 D CA 0.880 54.908 54.000 0.046 0.000 0.894 149 D CB 1.143 41.978 40.800 0.059 0.000 1.111 149 D HN 0.829 nan 8.370 nan 0.000 0.544 150 G N 3.265 112.089 108.800 0.039 0.000 2.629 150 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.313 150 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.313 150 G C 0.855 175.777 174.900 0.037 0.000 1.217 150 G CA 0.552 45.674 45.100 0.037 0.000 0.994 150 G HN 0.549 nan 8.290 nan 0.000 0.549 151 L N 1.073 122.321 121.223 0.042 0.000 2.611 151 L HA 0.367 4.707 4.340 -0.002 0.000 0.229 151 L C 0.283 177.185 176.870 0.053 0.000 1.137 151 L CA -0.233 54.631 54.840 0.040 0.000 0.901 151 L CB 0.031 42.111 42.059 0.036 0.000 1.098 151 L HN 0.225 nan 8.230 nan 0.000 0.456 152 I N 1.609 122.218 120.570 0.066 0.000 2.328 152 I HA 0.268 4.437 4.170 -0.002 0.000 0.287 152 I C -0.430 175.728 176.117 0.069 0.000 1.012 152 I CA -0.205 61.142 61.300 0.078 0.000 1.195 152 I CB 1.698 39.762 38.000 0.107 0.000 1.350 152 I HN 0.008 nan 8.210 nan 0.000 0.464 153 L N 7.828 129.100 121.223 0.081 0.000 2.325 153 L HA 0.608 4.947 4.340 -0.002 0.000 0.281 153 L C -0.029 176.951 176.870 0.184 0.000 1.004 153 L CA -0.039 54.864 54.840 0.104 0.000 0.823 153 L CB 1.584 43.682 42.059 0.065 0.000 1.236 153 L HN 0.773 nan 8.230 nan 0.000 0.415 154 T N 0.403 115.043 114.554 0.143 0.000 2.901 154 T HA 0.759 5.108 4.350 -0.002 0.000 0.293 154 T C -0.632 174.096 174.700 0.045 0.000 1.084 154 T CA -0.729 61.419 62.100 0.080 0.000 1.008 154 T CB 1.997 70.843 68.868 -0.037 0.000 1.170 154 T HN 0.510 nan 8.240 nan 0.000 0.509 155 S N -1.291 114.332 115.700 -0.129 0.000 2.643 155 S HA 0.489 4.958 4.470 -0.002 0.000 0.270 155 S C 0.208 174.685 174.600 -0.204 0.000 1.166 155 S CA -0.869 57.235 58.200 -0.159 0.000 0.815 155 S CB 1.715 64.816 63.200 -0.166 0.000 1.139 155 S HN 0.792 nan 8.310 nan 0.000 0.472 156 R N 0.382 120.796 120.500 -0.142 0.000 2.123 156 R HA 0.378 4.717 4.340 -0.002 0.000 0.209 156 R C 1.008 177.277 176.300 -0.051 0.000 1.078 156 R CA 0.616 56.655 56.100 -0.101 0.000 1.028 156 R CB 0.076 30.312 30.300 -0.107 0.000 0.939 156 R HN 0.660 nan 8.270 nan 0.000 0.463 157 G N -0.513 108.255 108.800 -0.053 0.000 2.488 157 G HA2 0.192 4.151 3.960 -0.002 0.000 0.301 157 G HA3 0.192 4.151 3.960 -0.002 0.000 0.301 157 G C -2.596 172.294 174.900 -0.017 0.000 1.339 157 G CA -0.865 44.255 45.100 0.033 0.000 0.803 157 G HN -0.318 nan 8.290 nan 0.000 0.482 158 P HA -0.030 nan 4.420 nan 0.000 0.216 158 P C 1.974 179.276 177.300 0.003 0.000 1.153 158 P CA 2.005 65.094 63.100 -0.019 0.000 0.858 158 P CB 0.091 31.791 31.700 -0.000 0.000 0.789 159 G N -1.225 107.597 108.800 0.037 0.000 2.559 159 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.216 159 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.216 159 G C 1.106 176.055 174.900 0.083 0.000 1.126 159 G CA 1.355 46.497 45.100 0.070 0.000 0.778 159 G HN 0.403 nan 8.290 nan 0.000 0.543 160 T N -2.090 112.491 114.554 0.045 0.000 3.085 160 T HA 0.173 4.522 4.350 -0.002 0.000 0.264 160 T C 2.225 176.974 174.700 0.082 0.000 1.019 160 T CA 0.815 62.952 62.100 0.061 0.000 0.910 160 T CB 0.287 69.166 68.868 0.019 0.000 1.059 160 T HN 0.230 nan 8.240 nan 0.000 0.542 161 S N 0.642 116.355 115.700 0.022 0.000 2.406 161 S HA 0.022 4.491 4.470 -0.002 0.000 0.228 161 S C 1.530 176.134 174.600 0.008 0.000 1.020 161 S CA 0.185 58.381 58.200 -0.007 0.000 0.965 161 S CB -0.996 62.116 63.200 -0.147 0.000 0.798 161 S HN 0.456 nan 8.310 nan 0.000 0.488 162 F N 2.253 122.263 119.950 0.100 0.000 2.113 162 F HA 0.032 4.558 4.527 -0.001 0.000 0.297 162 F C 2.729 178.577 175.800 0.080 0.000 1.103 162 F CA 1.522 59.567 58.000 0.076 0.000 1.248 162 F CB -0.447 38.581 39.000 0.046 0.000 0.999 162 F HN 0.223 nan 8.300 nan 0.000 0.475 163 E N -0.222 120.136 120.200 0.264 0.000 2.085 163 E HA -0.250 4.099 4.350 -0.002 0.000 0.194 163 E C 1.961 178.667 176.600 0.177 0.000 0.994 163 E CA 1.552 58.058 56.400 0.177 0.000 0.801 163 E CB -0.449 29.334 29.700 0.139 0.000 0.743 163 E HN 0.381 nan 8.360 nan 0.000 0.453 164 F N 1.581 121.547 119.950 0.027 0.000 2.069 164 F HA -0.229 4.297 4.527 -0.002 0.000 0.298 164 F C 2.199 178.002 175.800 0.005 0.000 1.113 164 F CA 1.659 59.660 58.000 0.003 0.000 1.214 164 F CB -0.574 38.415 39.000 -0.018 0.000 0.978 164 F HN -0.030 nan 8.300 nan 0.000 0.474 165 A N 0.590 123.401 122.820 -0.015 0.000 1.902 165 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 165 A C 2.314 179.841 177.584 -0.095 0.000 1.181 165 A CA 1.834 53.785 52.037 -0.144 0.000 0.623 165 A CB -1.243 17.746 19.000 -0.018 0.000 0.818 165 A HN 0.518 nan 8.150 nan 0.000 0.443 166 L N -0.897 120.330 121.223 0.006 0.000 2.141 166 L HA -0.140 4.200 4.340 -0.002 0.000 0.209 166 L C 3.017 179.871 176.870 -0.026 0.000 1.094 166 L CA 0.796 55.642 54.840 0.011 0.000 0.763 166 L CB -0.455 41.638 42.059 0.056 0.000 0.908 166 L HN 0.437 nan 8.230 nan 0.000 0.437 167 A N 0.430 123.224 122.820 -0.043 0.000 1.930 167 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 167 A C 2.206 179.727 177.584 -0.105 0.000 1.175 167 A CA 1.365 53.370 52.037 -0.054 0.000 0.627 167 A CB -0.552 18.431 19.000 -0.029 0.000 0.815 167 A HN 0.341 nan 8.150 nan 0.000 0.443 168 I N -0.517 119.934 120.570 -0.198 0.000 2.179 168 I HA -0.217 3.953 4.170 -0.002 0.000 0.242 168 I C 2.353 178.405 176.117 -0.108 0.000 1.088 168 I CA 1.141 62.322 61.300 -0.199 0.000 1.357 168 I CB -0.441 37.372 38.000 -0.311 0.000 1.051 168 I HN 0.144 nan 8.210 nan 0.000 0.409 169 V N 0.875 120.737 119.914 -0.087 0.000 2.287 169 V HA -0.340 3.779 4.120 -0.002 0.000 0.248 169 V C 2.530 178.605 176.094 -0.032 0.000 1.053 169 V CA 2.362 64.635 62.300 -0.046 0.000 1.027 169 V CB -0.696 31.111 31.823 -0.026 0.000 0.646 169 V HN 0.517 nan 8.190 nan 0.000 0.447 170 E N 0.148 120.330 120.200 -0.030 0.000 2.077 170 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 170 E C 2.217 178.805 176.600 -0.020 0.000 0.989 170 E CA 1.390 57.779 56.400 -0.019 0.000 0.800 170 E CB -0.262 29.430 29.700 -0.013 0.000 0.746 170 E HN 0.565 nan 8.360 nan 0.000 0.452 171 A N 0.344 123.147 122.820 -0.029 0.000 1.933 171 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 171 A C 2.000 179.573 177.584 -0.019 0.000 1.175 171 A CA 1.138 53.161 52.037 -0.023 0.000 0.628 171 A CB -0.318 18.663 19.000 -0.032 0.000 0.814 171 A HN 0.278 nan 8.150 nan 0.000 0.444 172 L N -0.874 120.335 121.223 -0.023 0.000 2.145 172 L HA 0.111 4.450 4.340 -0.002 0.000 0.201 172 L C 1.356 178.219 176.870 -0.011 0.000 1.075 172 L CA 1.483 56.313 54.840 -0.015 0.000 0.773 172 L CB -0.484 41.564 42.059 -0.017 0.000 0.936 172 L HN 0.283 nan 8.230 nan 0.000 0.451 173 N N -0.968 117.725 118.700 -0.012 0.000 2.171 173 N HA 0.363 5.102 4.740 -0.002 0.000 0.212 173 N C 0.362 175.868 175.510 -0.006 0.000 1.184 173 N CA 0.799 53.844 53.050 -0.007 0.000 0.888 173 N CB 1.253 39.736 38.487 -0.006 0.000 1.038 173 N HN 0.246 nan 8.380 nan 0.000 0.517 174 G N 0.798 109.594 108.800 -0.007 0.000 2.663 174 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.686 174 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.686 174 G C 0.307 175.205 174.900 -0.004 0.000 1.288 174 G CA -0.418 44.679 45.100 -0.005 0.000 0.836 174 G HN 0.090 nan 8.290 nan 0.000 0.584 175 K N -0.117 120.281 120.400 -0.002 0.000 2.057 175 K HA -0.077 4.242 4.320 -0.002 0.000 0.207 175 K C 2.344 178.944 176.600 -0.000 0.000 1.049 175 K CA 1.885 58.171 56.287 -0.001 0.000 0.931 175 K CB -0.043 32.457 32.500 0.000 0.000 0.714 175 K HN 0.570 nan 8.250 nan 0.000 0.440 176 E N 0.746 120.945 120.200 -0.000 0.000 2.072 176 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 176 E C 1.772 178.372 176.600 0.000 0.000 0.985 176 E CA 1.024 57.424 56.400 -0.000 0.000 0.801 176 E CB 0.035 29.735 29.700 -0.000 0.000 0.750 176 E HN -0.019 nan 8.360 nan 0.000 0.452 177 V N 1.003 120.917 119.914 0.000 0.000 2.343 177 V HA -0.266 3.853 4.120 -0.002 0.000 0.247 177 V C 2.402 178.497 176.094 0.003 0.000 1.051 177 V CA 1.781 64.082 62.300 0.001 0.000 1.036 177 V CB -0.908 30.915 31.823 -0.000 0.000 0.654 177 V HN 0.500 nan 8.190 nan 0.000 0.451 178 A N 0.034 122.855 122.820 0.002 0.000 1.908 178 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 178 A C 2.431 180.020 177.584 0.007 0.000 1.181 178 A CA 2.229 54.269 52.037 0.005 0.000 0.627 178 A CB -0.801 18.200 19.000 0.003 0.000 0.818 178 A HN 0.583 nan 8.150 nan 0.000 0.445 179 A N -0.802 122.021 122.820 0.004 0.000 1.902 179 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 179 A C 2.119 179.703 177.584 0.001 0.000 1.181 179 A CA 1.704 53.743 52.037 0.002 0.000 0.623 179 A CB -0.561 18.439 19.000 0.000 0.000 0.818 179 A HN 0.661 nan 8.150 nan 0.000 0.443 180 Q N -0.613 119.188 119.800 0.002 0.000 2.084 180 Q HA -0.098 4.241 4.340 -0.002 0.000 0.202 180 Q C 2.094 178.096 176.000 0.004 0.000 0.978 180 Q CA 1.626 57.431 55.803 0.002 0.000 0.844 180 Q CB -0.312 28.427 28.738 0.002 0.000 0.898 180 Q HN 0.480 nan 8.270 nan 0.000 0.426 181 V N 1.217 121.136 119.914 0.009 0.000 2.427 181 V HA -0.248 3.871 4.120 -0.002 0.000 0.248 181 V C 2.233 178.336 176.094 0.016 0.000 1.051 181 V CA 1.764 64.074 62.300 0.016 0.000 1.048 181 V CB -0.459 31.377 31.823 0.023 0.000 0.666 181 V HN 0.316 nan 8.190 nan 0.000 0.456 182 K N 0.467 120.873 120.400 0.011 0.000 2.057 182 K HA -0.170 4.149 4.320 -0.002 0.000 0.207 182 K C 2.203 178.789 176.600 -0.023 0.000 1.049 182 K CA 1.509 57.795 56.287 -0.001 0.000 0.931 182 K CB -0.321 32.179 32.500 0.000 0.000 0.714 182 K HN 0.407 nan 8.250 nan 0.000 0.440 183 A N 1.653 124.463 122.820 -0.017 0.000 1.883 183 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 183 A C -0.522 177.044 177.584 -0.030 0.000 1.186 183 A CA 1.287 53.310 52.037 -0.024 0.000 0.624 183 A CB -1.508 17.483 19.000 -0.015 0.000 0.822 183 A HN 0.386 nan 8.150 nan 0.000 0.444 184 P HA 0.032 nan 4.420 nan 0.000 0.237 184 P C 0.936 178.214 177.300 -0.037 0.000 1.178 184 P CA 0.450 63.537 63.100 -0.022 0.000 0.766 184 P CB -0.039 31.657 31.700 -0.007 0.000 0.876 185 L N -1.528 119.659 121.223 -0.060 0.000 2.395 185 L HA -0.017 4.322 4.340 -0.002 0.000 0.218 185 L C 0.376 177.145 176.870 -0.167 0.000 1.130 185 L CA 0.116 54.885 54.840 -0.119 0.000 0.826 185 L CB -0.527 41.425 42.059 -0.178 0.000 0.941 185 L HN -0.245 nan 8.230 nan 0.000 0.451 186 V N 0.011 119.852 119.914 -0.122 0.000 6.110 186 V HA -0.262 3.857 4.120 -0.002 0.000 0.322 186 V C 0.184 176.183 176.094 -0.159 0.000 0.518 186 V CA 0.348 62.580 62.300 -0.112 0.000 0.655 186 V CB -2.464 29.309 31.823 -0.084 0.000 0.283 186 V HN 0.225 nan 8.190 nan 0.000 0.990 187 L N 0.301 121.420 121.223 -0.173 0.000 2.399 187 L HA 0.574 4.913 4.340 -0.002 0.000 0.266 187 L C 0.648 177.459 176.870 -0.099 0.000 1.114 187 L CA -0.236 54.495 54.840 -0.182 0.000 0.804 187 L CB 0.982 42.928 42.059 -0.189 0.000 1.146 187 L HN 0.221 nan 8.230 nan 0.000 0.451 188 K N 0.000 120.354 120.400 -0.077 0.000 2.780 188 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 188 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 188 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543