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 2wwr_1_B DATA FIRST_RESID 6 DATA SEQUENCE LMKVFVTRRI PAEGRVALAR AADCEVEQWD SDEPIPAKEL ERGVAGAHGL DATA SEQUENCE LCLLSDHVDK RILDAAGANL KVISTMSVGI DHLALDEIKK RGIRVGYTPD DATA SEQUENCE VLTDTTAELA VSLLLTTCRR LPEAIEEVKN GGWTSWKPLW LCGYGLTQST DATA SEQUENCE VGIIGLGRIG QAIARRLKPF GVQRFLYTGR QPRPEEAAEF QAEFVSTPEL DATA SEQUENCE AAQSDFIVVA CXXXXXXXGL CNKDFFQKMK ETAVFINISR GDVVNQDDLY DATA SEQUENCE QALASGKIAA AGLDVTSPEP LPTNHPLLTL KNCVILPHIG SATHRTRNTM DATA SEQUENCE SLLAANNLLA GLRGEPMPSE LK 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.822 176.870 -0.080 0.000 1.165 6 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 6 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 7 M N 2.597 122.128 119.600 -0.114 0.000 2.472 7 M HA 0.518 4.998 4.480 -0.001 0.000 0.331 7 M C -0.369 175.983 176.300 0.087 0.000 1.170 7 M CA -0.822 54.360 55.300 -0.197 0.000 1.009 7 M CB 1.959 34.341 32.600 -0.362 0.000 1.672 7 M HN 0.283 nan 8.290 nan 0.000 0.453 8 K N 2.261 122.875 120.400 0.357 0.000 2.211 8 K HA 0.568 4.888 4.320 -0.001 0.000 0.275 8 K C -1.647 175.078 176.600 0.209 0.000 1.024 8 K CA -0.282 56.153 56.287 0.247 0.000 0.887 8 K CB 1.161 33.791 32.500 0.216 0.000 1.084 8 K HN 0.511 nan 8.250 nan 0.000 0.463 9 V N 5.537 125.550 119.914 0.165 0.000 2.540 9 V HA 0.426 4.545 4.120 -0.001 0.000 0.302 9 V C -0.695 175.526 176.094 0.211 0.000 1.035 9 V CA -0.976 61.418 62.300 0.157 0.000 0.873 9 V CB 1.474 33.354 31.823 0.096 0.000 0.992 9 V HN 0.629 nan 8.190 nan 0.000 0.428 10 F N 4.643 124.628 119.950 0.058 0.000 2.458 10 F HA 0.761 5.288 4.527 -0.001 0.000 0.336 10 F C -0.367 175.472 175.800 0.064 0.000 1.114 10 F CA -0.532 57.504 58.000 0.061 0.000 0.987 10 F CB 1.743 40.773 39.000 0.050 0.000 1.130 10 F HN 0.285 nan 8.300 nan 0.000 0.458 11 V N 4.240 123.784 119.914 -0.616 0.000 2.459 11 V HA 0.197 4.316 4.120 -0.001 0.000 0.295 11 V C 0.664 176.408 176.094 -0.584 0.000 1.029 11 V CA -0.243 61.820 62.300 -0.394 0.000 0.874 11 V CB 1.369 33.058 31.823 -0.225 0.000 0.985 11 V HN 0.887 nan 8.190 nan 0.000 0.438 12 T N 1.041 115.479 114.554 -0.194 0.000 3.148 12 T HA 0.239 4.589 4.350 -0.001 0.000 0.253 12 T C 0.561 175.323 174.700 0.103 0.000 1.134 12 T CA 0.263 62.341 62.100 -0.036 0.000 1.051 12 T CB 0.102 69.002 68.868 0.054 0.000 0.959 12 T HN 0.499 nan 8.240 nan 0.000 0.525 13 R N 0.181 120.738 120.500 0.095 0.000 2.712 13 R HA 0.423 4.762 4.340 -0.001 0.000 0.272 13 R C -1.536 174.798 176.300 0.056 0.000 1.032 13 R CA -0.859 55.347 56.100 0.176 0.000 0.874 13 R CB 1.039 31.410 30.300 0.118 0.000 1.256 13 R HN 0.115 nan 8.270 nan 0.000 0.468 14 R N 3.905 124.425 120.500 0.034 0.000 2.387 14 R HA 0.221 4.560 4.340 -0.001 0.000 0.321 14 R C -0.050 176.248 176.300 -0.003 0.000 1.174 14 R CA -0.113 55.979 56.100 -0.012 0.000 1.002 14 R CB -0.700 29.579 30.300 -0.035 0.000 1.028 14 R HN 0.560 nan 8.270 nan 0.000 0.482 15 I N 1.790 122.355 120.570 -0.009 0.000 2.886 15 I HA 0.508 4.677 4.170 -0.001 0.000 0.299 15 I C -2.189 173.924 176.117 -0.007 0.000 1.044 15 I CA -3.017 58.279 61.300 -0.007 0.000 1.310 15 I CB 0.524 38.518 38.000 -0.009 0.000 1.441 15 I HN 0.352 nan 8.210 nan 0.000 0.578 16 P HA 0.028 nan 4.420 nan 0.000 0.270 16 P C 0.301 177.601 177.300 0.000 0.000 1.227 16 P CA 0.087 63.190 63.100 0.004 0.000 0.788 16 P CB 0.612 32.316 31.700 0.008 0.000 0.926 17 A N 1.619 124.441 122.820 0.003 0.000 1.859 17 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 17 A C 1.993 179.575 177.584 -0.004 0.000 1.198 17 A CA 1.964 54.000 52.037 -0.002 0.000 0.629 17 A CB -1.519 17.480 19.000 -0.002 0.000 0.830 17 A HN 0.657 nan 8.150 nan 0.000 0.446 18 E N -1.045 119.154 120.200 -0.001 0.000 2.171 18 E HA -0.169 4.181 4.350 -0.001 0.000 0.197 18 E C 2.062 178.660 176.600 -0.004 0.000 0.997 18 E CA 0.824 57.222 56.400 -0.003 0.000 0.810 18 E CB -0.338 29.361 29.700 -0.002 0.000 0.738 18 E HN 0.653 nan 8.360 nan 0.000 0.467 19 G N 0.689 109.486 108.800 -0.005 0.000 2.394 19 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.214 19 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.214 19 G C 1.499 176.395 174.900 -0.007 0.000 1.176 19 G CA 0.342 45.439 45.100 -0.005 0.000 0.786 19 G HN 0.098 nan 8.290 nan 0.000 0.533 20 R N -0.254 120.241 120.500 -0.009 0.000 2.091 20 R HA -0.056 4.284 4.340 -0.001 0.000 0.238 20 R C 2.681 178.975 176.300 -0.009 0.000 1.136 20 R CA 1.267 57.360 56.100 -0.012 0.000 0.959 20 R CB -0.608 29.683 30.300 -0.015 0.000 0.856 20 R HN 0.283 nan 8.270 nan 0.000 0.437 21 V N 0.922 120.832 119.914 -0.008 0.000 2.343 21 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 21 V C 2.446 178.537 176.094 -0.005 0.000 1.051 21 V CA 1.996 64.292 62.300 -0.006 0.000 1.036 21 V CB -0.706 31.113 31.823 -0.006 0.000 0.654 21 V HN 0.438 nan 8.190 nan 0.000 0.451 22 A N -0.284 122.533 122.820 -0.004 0.000 1.908 22 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 22 A C 2.175 179.758 177.584 -0.001 0.000 1.181 22 A CA 1.876 53.912 52.037 -0.003 0.000 0.627 22 A CB -0.539 18.459 19.000 -0.003 0.000 0.818 22 A HN 0.522 nan 8.150 nan 0.000 0.445 23 L N -1.121 120.102 121.223 -0.001 0.000 2.217 23 L HA -0.102 4.237 4.340 -0.001 0.000 0.211 23 L C 2.964 179.835 176.870 0.001 0.000 1.107 23 L CA 0.774 55.615 54.840 0.001 0.000 0.783 23 L CB -0.471 41.588 42.059 0.000 0.000 0.919 23 L HN 0.448 nan 8.230 nan 0.000 0.442 24 A N 0.184 123.003 122.820 -0.002 0.000 1.898 24 A HA -0.117 4.202 4.320 -0.001 0.000 0.214 24 A C 2.312 179.895 177.584 -0.001 0.000 1.183 24 A CA 0.882 52.918 52.037 -0.001 0.000 0.622 24 A CB -0.317 18.680 19.000 -0.004 0.000 0.824 24 A HN 0.271 nan 8.150 nan 0.000 0.444 25 R N -0.521 119.978 120.500 -0.002 0.000 2.316 25 R HA 0.127 4.467 4.340 -0.001 0.000 0.202 25 R C 0.248 176.548 176.300 -0.001 0.000 1.029 25 R CA 0.615 56.714 56.100 -0.002 0.000 1.018 25 R CB -0.158 30.140 30.300 -0.003 0.000 0.888 25 R HN 0.401 nan 8.270 nan 0.000 0.471 26 A N 0.863 123.683 122.820 -0.001 0.000 2.431 26 A HA 0.685 5.004 4.320 -0.001 0.000 0.318 26 A C -0.924 176.659 177.584 -0.000 0.000 1.330 26 A CA -0.453 51.583 52.037 -0.001 0.000 0.804 26 A CB 1.065 20.065 19.000 -0.001 0.000 1.135 26 A HN 0.131 nan 8.150 nan 0.000 0.483 27 A N 2.799 125.618 122.820 -0.001 0.000 2.547 27 A HA 0.646 4.965 4.320 -0.001 0.000 0.279 27 A C 0.097 177.678 177.584 -0.004 0.000 1.088 27 A CA 0.448 52.485 52.037 -0.001 0.000 0.796 27 A CB 0.562 19.564 19.000 0.004 0.000 1.308 27 A HN 1.108 nan 8.150 nan 0.000 0.415 28 D N -0.197 120.197 120.400 -0.009 0.000 3.164 28 D HA -0.197 4.442 4.640 -0.001 0.000 0.194 28 D C 0.058 176.346 176.300 -0.019 0.000 1.437 28 D CA 2.363 56.352 54.000 -0.017 0.000 2.125 28 D CB -1.408 39.384 40.800 -0.014 0.000 1.321 28 D HN 0.927 nan 8.370 nan 0.000 0.465 29 C N 0.639 119.937 119.300 -0.004 0.000 2.712 29 C HA 0.680 5.139 4.460 -0.001 0.000 0.308 29 C C -0.443 174.562 174.990 0.024 0.000 1.201 29 C CA -0.890 58.133 59.018 0.009 0.000 1.554 29 C CB 1.734 29.484 27.740 0.016 0.000 2.117 29 C HN 0.313 nan 8.230 nan 0.000 0.480 30 E N 1.315 121.541 120.200 0.044 0.000 2.073 30 E HA 0.504 4.853 4.350 -0.001 0.000 0.269 30 E C -1.275 175.366 176.600 0.070 0.000 0.917 30 E CA -0.130 56.303 56.400 0.054 0.000 0.757 30 E CB 0.894 30.632 29.700 0.063 0.000 1.111 30 E HN 0.511 nan 8.360 nan 0.000 0.410 31 V N 5.169 125.115 119.914 0.053 0.000 2.364 31 V HA 0.186 4.305 4.120 -0.001 0.000 0.272 31 V C 0.022 176.147 176.094 0.052 0.000 1.036 31 V CA -0.320 62.008 62.300 0.048 0.000 0.880 31 V CB 1.232 33.066 31.823 0.020 0.000 0.991 31 V HN 0.672 nan 8.190 nan 0.000 0.460 32 E N 4.620 124.870 120.200 0.084 0.000 2.166 32 E HA 0.494 4.843 4.350 -0.001 0.000 0.275 32 E C -0.879 175.666 176.600 -0.091 0.000 0.941 32 E CA -0.582 55.878 56.400 0.099 0.000 0.784 32 E CB 1.706 31.576 29.700 0.284 0.000 1.115 32 E HN 0.729 nan 8.360 nan 0.000 0.399 33 Q N 4.495 124.231 119.800 -0.106 0.000 2.356 33 Q HA 0.170 4.509 4.340 -0.001 0.000 0.270 33 Q C -1.430 174.511 176.000 -0.098 0.000 1.058 33 Q CA -0.854 54.819 55.803 -0.216 0.000 0.802 33 Q CB 1.221 29.890 28.738 -0.115 0.000 1.303 33 Q HN 0.687 nan 8.270 nan 0.000 0.444 34 W N 5.854 126.949 121.300 -0.341 0.000 2.659 34 W HA 0.110 4.769 4.660 -0.001 0.000 0.342 34 W C -1.074 175.404 176.519 -0.068 0.000 1.287 34 W CA -0.041 57.241 57.345 -0.105 0.000 1.460 34 W CB 0.605 30.034 29.460 -0.051 0.000 1.503 34 W HN 0.795 nan 8.180 nan 0.000 0.483 35 D N 4.018 124.169 120.400 -0.416 0.000 2.494 35 D HA -0.025 4.614 4.640 -0.001 0.000 0.249 35 D C 0.468 176.512 176.300 -0.426 0.000 1.223 35 D CA 0.732 54.530 54.000 -0.337 0.000 0.865 35 D CB 0.356 41.010 40.800 -0.243 0.000 0.974 35 D HN 0.104 nan 8.370 nan 0.000 0.491 36 S N -0.804 114.556 115.700 -0.566 0.000 2.648 36 S HA 0.245 4.714 4.470 -0.001 0.000 0.305 36 S C 0.451 174.998 174.600 -0.089 0.000 1.094 36 S CA -0.796 57.172 58.200 -0.387 0.000 0.983 36 S CB 1.454 64.317 63.200 -0.562 0.000 1.101 36 S HN -0.143 nan 8.310 nan 0.000 0.514 37 D N 0.832 121.217 120.400 -0.025 0.000 2.333 37 D HA 0.168 4.808 4.640 -0.001 0.000 0.208 37 D C -0.017 176.341 176.300 0.098 0.000 0.984 37 D CA 0.677 54.697 54.000 0.033 0.000 0.873 37 D CB 0.171 40.978 40.800 0.012 0.000 0.935 37 D HN 0.491 nan 8.370 nan 0.000 0.521 38 E N 1.748 122.041 120.200 0.154 0.000 2.313 38 E HA 0.222 4.571 4.350 -0.001 0.000 0.272 38 E C -2.219 174.584 176.600 0.339 0.000 1.038 38 E CA -2.152 54.373 56.400 0.209 0.000 0.863 38 E CB 0.767 30.586 29.700 0.198 0.000 1.060 38 E HN 0.071 nan 8.360 nan 0.000 0.402 39 P HA 0.056 nan 4.420 nan 0.000 0.268 39 P C 0.188 177.484 177.300 -0.008 0.000 1.205 39 P CA -0.008 63.155 63.100 0.104 0.000 0.771 39 P CB 0.677 32.407 31.700 0.050 0.000 0.858 40 I N 4.584 124.967 120.570 -0.312 0.000 2.533 40 I HA 0.125 4.295 4.170 -0.001 0.000 0.284 40 I C -1.959 173.908 176.117 -0.416 0.000 1.109 40 I CA -2.263 58.539 61.300 -0.830 0.000 1.412 40 I CB 0.460 37.830 38.000 -1.050 0.000 1.396 40 I HN 0.235 nan 8.210 nan 0.000 0.543 41 P HA 0.057 nan 4.420 nan 0.000 0.269 41 P C 0.140 177.328 177.300 -0.186 0.000 1.209 41 P CA -0.108 62.876 63.100 -0.193 0.000 0.776 41 P CB 0.890 32.511 31.700 -0.130 0.000 0.876 42 A N 4.219 126.970 122.820 -0.115 0.000 1.917 42 A HA -0.250 4.069 4.320 -0.001 0.000 0.219 42 A C 1.794 179.320 177.584 -0.098 0.000 1.182 42 A CA 1.980 53.962 52.037 -0.093 0.000 0.633 42 A CB -0.970 17.987 19.000 -0.072 0.000 0.819 42 A HN 0.712 nan 8.150 nan 0.000 0.448 43 K N -1.367 118.979 120.400 -0.090 0.000 2.288 43 K HA -0.027 4.293 4.320 -0.001 0.000 0.201 43 K C 1.321 177.864 176.600 -0.095 0.000 1.048 43 K CA 1.179 57.419 56.287 -0.077 0.000 0.956 43 K CB -0.055 32.414 32.500 -0.051 0.000 0.746 43 K HN 0.255 nan 8.250 nan 0.000 0.461 44 E N 1.375 121.497 120.200 -0.130 0.000 2.076 44 E HA -0.088 4.261 4.350 -0.001 0.000 0.190 44 E C 1.975 178.459 176.600 -0.193 0.000 0.979 44 E CA 0.537 56.851 56.400 -0.143 0.000 0.807 44 E CB -0.268 29.304 29.700 -0.213 0.000 0.761 44 E HN 0.234 nan 8.360 nan 0.000 0.454 45 L N 1.846 122.940 121.223 -0.216 0.000 2.042 45 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 45 L C 2.143 178.872 176.870 -0.234 0.000 1.076 45 L CA 1.928 56.648 54.840 -0.200 0.000 0.749 45 L CB -0.420 41.572 42.059 -0.111 0.000 0.893 45 L HN 0.082 nan 8.230 nan 0.000 0.432 46 E N -0.430 119.671 120.200 -0.163 0.000 2.160 46 E HA -0.287 4.062 4.350 -0.001 0.000 0.195 46 E C 2.209 178.711 176.600 -0.163 0.000 0.991 46 E CA 1.518 57.835 56.400 -0.137 0.000 0.810 46 E CB -0.020 29.623 29.700 -0.094 0.000 0.742 46 E HN 0.689 nan 8.360 nan 0.000 0.466 47 R N -1.286 119.105 120.500 -0.182 0.000 2.223 47 R HA 0.137 4.476 4.340 -0.001 0.000 0.198 47 R C 2.225 178.344 176.300 -0.302 0.000 0.984 47 R CA 0.820 56.814 56.100 -0.178 0.000 1.018 47 R CB -0.262 29.977 30.300 -0.103 0.000 0.945 47 R HN 0.054 nan 8.270 nan 0.000 0.479 48 G N 1.648 110.120 108.800 -0.548 0.000 2.404 48 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.215 48 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.215 48 G C 1.502 175.759 174.900 -1.071 0.000 1.174 48 G CA 1.159 45.485 45.100 -1.290 0.000 0.780 48 G HN 0.240 nan 8.290 nan 0.000 0.537 49 V N -1.117 118.410 119.914 -0.646 0.000 2.970 49 V HA 0.489 4.608 4.120 -0.001 0.000 0.260 49 V C 1.629 177.622 176.094 -0.168 0.000 1.100 49 V CA 0.134 62.269 62.300 -0.275 0.000 1.122 49 V CB -1.201 30.541 31.823 -0.134 0.000 0.721 49 V HN 0.443 nan 8.190 nan 0.000 0.483 50 A N 1.212 123.922 122.820 -0.184 0.000 2.545 50 A HA 0.457 4.776 4.320 -0.001 0.000 0.253 50 A C 1.655 179.183 177.584 -0.094 0.000 1.074 50 A CA 0.738 52.703 52.037 -0.120 0.000 0.760 50 A CB -1.034 17.901 19.000 -0.108 0.000 1.005 50 A HN 1.997 nan 8.150 nan 0.000 0.506 51 G N 1.028 109.772 108.800 -0.094 0.000 2.155 51 G HA2 0.128 4.088 3.960 -0.001 0.000 0.257 51 G HA3 0.128 4.088 3.960 -0.001 0.000 0.257 51 G C 0.493 175.311 174.900 -0.137 0.000 0.983 51 G CA 0.507 45.543 45.100 -0.108 0.000 0.676 51 G HN 2.172 nan 8.290 nan 0.000 0.528 52 A N -0.871 121.888 122.820 -0.101 0.000 2.327 52 A HA 0.739 5.058 4.320 -0.001 0.000 0.283 52 A C 0.776 178.298 177.584 -0.102 0.000 1.127 52 A CA 0.550 52.564 52.037 -0.037 0.000 0.810 52 A CB 0.449 19.479 19.000 0.050 0.000 1.066 52 A HN 0.493 nan 8.150 nan 0.000 0.492 53 H N 1.450 120.545 119.070 0.041 0.000 2.448 53 H HA 0.280 4.835 4.556 -0.001 0.000 0.292 53 H C 1.235 176.587 175.328 0.039 0.000 1.035 53 H CA 1.386 57.454 56.048 0.033 0.000 1.349 53 H CB 0.481 30.261 29.762 0.030 0.000 1.425 53 H HN 0.729 nan 8.280 nan 0.000 0.539 54 G N -0.107 108.796 108.800 0.172 0.000 2.591 54 G HA2 0.486 4.445 3.960 -0.001 0.000 0.306 54 G HA3 0.486 4.445 3.960 -0.001 0.000 0.306 54 G C -1.867 173.108 174.900 0.125 0.000 1.334 54 G CA -0.598 44.576 45.100 0.123 0.000 0.981 54 G HN 0.093 nan 8.290 nan 0.000 0.491 55 L N 1.741 123.028 121.223 0.107 0.000 2.356 55 L HA 0.703 5.043 4.340 -0.001 0.000 0.277 55 L C -0.998 175.931 176.870 0.098 0.000 0.996 55 L CA -0.913 54.004 54.840 0.128 0.000 0.822 55 L CB 1.697 43.825 42.059 0.116 0.000 1.256 55 L HN 0.464 nan 8.230 nan 0.000 0.413 56 L N 6.328 127.603 121.223 0.086 0.000 2.276 56 L HA 0.609 4.948 4.340 -0.001 0.000 0.286 56 L C -0.422 176.483 176.870 0.060 0.000 1.024 56 L CA -0.358 54.517 54.840 0.058 0.000 0.826 56 L CB 0.657 42.732 42.059 0.026 0.000 1.211 56 L HN 0.988 nan 8.230 nan 0.000 0.422 57 C N 2.945 122.295 119.300 0.083 0.000 3.028 57 C HA 0.834 5.293 4.460 -0.001 0.000 0.338 57 C C -0.563 174.477 174.990 0.083 0.000 1.366 57 C CA -1.033 58.044 59.018 0.097 0.000 1.610 57 C CB 1.303 29.127 27.740 0.141 0.000 2.063 57 C HN 0.670 nan 8.230 nan 0.000 0.463 58 L N 0.411 121.664 121.223 0.050 0.000 2.309 58 L HA 0.543 4.882 4.340 -0.001 0.000 0.261 58 L C 1.079 177.807 176.870 -0.237 0.000 1.021 58 L CA -0.544 54.266 54.840 -0.051 0.000 0.823 58 L CB 1.775 43.807 42.059 -0.045 0.000 1.366 58 L HN 0.908 nan 8.230 nan 0.000 0.423 59 L N -0.682 120.274 121.223 -0.446 0.000 2.447 59 L HA -0.051 4.289 4.340 -0.001 0.000 0.225 59 L C 1.888 178.501 176.870 -0.428 0.000 1.148 59 L CA 1.790 56.142 54.840 -0.813 0.000 0.808 59 L CB -1.266 40.503 42.059 -0.484 0.000 0.928 59 L HN 0.704 nan 8.230 nan 0.000 0.448 60 S N -1.455 114.129 115.700 -0.193 0.000 2.414 60 S HA -0.024 4.445 4.470 -0.001 0.000 0.227 60 S C 0.582 175.213 174.600 0.052 0.000 1.022 60 S CA 0.177 58.351 58.200 -0.043 0.000 0.958 60 S CB -0.742 62.452 63.200 -0.010 0.000 0.797 60 S HN 0.539 nan 8.310 nan 0.000 0.493 61 D N 2.177 122.605 120.400 0.047 0.000 2.312 61 D HA 0.183 4.823 4.640 -0.001 0.000 0.252 61 D C -0.457 175.959 176.300 0.193 0.000 1.150 61 D CA -0.027 54.053 54.000 0.134 0.000 0.870 61 D CB 0.296 41.161 40.800 0.107 0.000 1.153 61 D HN 0.440 nan 8.370 nan 0.000 0.457 62 H N 0.966 120.082 119.070 0.077 0.000 2.705 62 H HA 0.227 4.782 4.556 -0.001 0.000 0.291 62 H C -0.313 175.035 175.328 0.033 0.000 1.085 62 H CA -0.459 55.632 56.048 0.071 0.000 1.357 62 H CB 1.202 30.985 29.762 0.036 0.000 1.419 62 H HN 0.048 nan 8.280 nan 0.000 0.462 63 V N 6.099 126.051 119.914 0.064 0.000 2.288 63 V HA 0.023 4.142 4.120 -0.001 0.000 0.266 63 V C 0.065 176.158 176.094 -0.003 0.000 1.048 63 V CA -0.527 61.780 62.300 0.013 0.000 0.842 63 V CB 0.366 32.166 31.823 -0.037 0.000 1.064 63 V HN 0.771 nan 8.190 nan 0.000 0.472 64 D N 2.871 123.282 120.400 0.019 0.000 2.525 64 D HA 0.257 4.897 4.640 -0.001 0.000 0.249 64 D C 1.045 177.342 176.300 -0.006 0.000 1.072 64 D CA -1.067 52.939 54.000 0.011 0.000 1.067 64 D CB 1.177 41.996 40.800 0.031 0.000 1.282 64 D HN 0.086 nan 8.370 nan 0.000 0.587 65 K N -0.497 119.898 120.400 -0.008 0.000 2.127 65 K HA -0.210 4.110 4.320 -0.001 0.000 0.208 65 K C 1.823 178.413 176.600 -0.017 0.000 1.047 65 K CA 1.389 57.667 56.287 -0.014 0.000 0.927 65 K CB 0.018 32.511 32.500 -0.013 0.000 0.716 65 K HN 0.325 nan 8.250 nan 0.000 0.450 66 R N 0.252 120.744 120.500 -0.015 0.000 2.115 66 R HA -0.090 4.249 4.340 -0.001 0.000 0.230 66 R C 2.346 178.630 176.300 -0.028 0.000 1.111 66 R CA 1.637 57.725 56.100 -0.021 0.000 0.976 66 R CB -0.386 29.902 30.300 -0.020 0.000 0.870 66 R HN 0.458 nan 8.270 nan 0.000 0.445 67 I N -2.874 117.682 120.570 -0.024 0.000 3.645 67 I HA 0.053 4.222 4.170 -0.001 0.000 0.300 67 I C 1.542 177.638 176.117 -0.035 0.000 1.260 67 I CA 0.544 61.823 61.300 -0.034 0.000 1.365 67 I CB 0.042 38.025 38.000 -0.028 0.000 1.077 67 I HN -0.054 nan 8.210 nan 0.000 0.439 68 L N 1.119 122.326 121.223 -0.028 0.000 2.109 68 L HA -0.076 4.264 4.340 -0.001 0.000 0.207 68 L C 1.977 178.827 176.870 -0.033 0.000 1.086 68 L CA 1.079 55.902 54.840 -0.029 0.000 0.760 68 L CB -0.736 41.309 42.059 -0.024 0.000 0.910 68 L HN 0.223 nan 8.230 nan 0.000 0.437 69 D N 0.352 120.733 120.400 -0.032 0.000 2.178 69 D HA -0.125 4.515 4.640 -0.001 0.000 0.202 69 D C 2.214 178.489 176.300 -0.042 0.000 0.974 69 D CA 1.369 55.349 54.000 -0.034 0.000 0.841 69 D CB 0.094 40.877 40.800 -0.029 0.000 0.953 69 D HN 0.302 nan 8.370 nan 0.000 0.478 70 A N 0.972 123.763 122.820 -0.049 0.000 1.873 70 A HA 0.012 4.331 4.320 -0.001 0.000 0.215 70 A C 2.310 179.852 177.584 -0.070 0.000 1.186 70 A CA 1.960 53.959 52.037 -0.062 0.000 0.616 70 A CB -0.651 18.303 19.000 -0.076 0.000 0.823 70 A HN 0.220 nan 8.150 nan 0.000 0.442 71 A N -1.225 121.554 122.820 -0.068 0.000 1.933 71 A HA 0.388 4.707 4.320 -0.001 0.000 0.218 71 A C 1.783 179.323 177.584 -0.073 0.000 1.175 71 A CA 1.795 53.789 52.037 -0.072 0.000 0.628 71 A CB -1.243 17.724 19.000 -0.055 0.000 0.814 71 A HN 2.230 nan 8.150 nan 0.000 0.444 72 G N -2.832 105.933 108.800 -0.058 0.000 2.796 72 G HA2 0.244 4.203 3.960 -0.001 0.000 0.571 72 G HA3 0.244 4.203 3.960 -0.001 0.000 0.571 72 G C 0.516 175.385 174.900 -0.051 0.000 1.370 72 G CA -0.095 44.973 45.100 -0.054 0.000 0.856 72 G HN 1.582 nan 8.290 nan 0.000 0.538 73 A N -0.094 122.701 122.820 -0.043 0.000 2.223 73 A HA 0.242 4.561 4.320 -0.001 0.000 0.222 73 A C 1.759 179.317 177.584 -0.043 0.000 1.317 73 A CA 1.611 53.628 52.037 -0.033 0.000 0.985 73 A CB -0.515 18.472 19.000 -0.021 0.000 0.858 73 A HN 0.782 nan 8.150 nan 0.000 0.496 74 N N -0.655 117.997 118.700 -0.081 0.000 2.415 74 N HA 0.060 4.800 4.740 -0.001 0.000 0.174 74 N C 0.283 175.700 175.510 -0.155 0.000 1.048 74 N CA 0.013 52.969 53.050 -0.156 0.000 0.895 74 N CB -0.124 38.219 38.487 -0.240 0.000 1.036 74 N HN 0.452 nan 8.380 nan 0.000 0.449 75 L N 1.829 123.003 121.223 -0.081 0.000 2.331 75 L HA 0.229 4.568 4.340 -0.001 0.000 0.278 75 L C 1.076 177.956 176.870 0.018 0.000 1.106 75 L CA 0.341 55.167 54.840 -0.024 0.000 0.824 75 L CB 0.723 42.772 42.059 -0.018 0.000 1.142 75 L HN 0.164 nan 8.230 nan 0.000 0.443 76 K N 3.508 123.941 120.400 0.056 0.000 2.491 76 K HA 0.311 4.630 4.320 -0.001 0.000 0.211 76 K C -0.545 176.083 176.600 0.047 0.000 1.210 76 K CA -0.209 56.111 56.287 0.055 0.000 1.003 76 K CB 0.867 33.413 32.500 0.077 0.000 1.009 76 K HN 0.337 nan 8.250 nan 0.000 0.577 77 V N 2.312 122.259 119.914 0.054 0.000 2.711 77 V HA 0.463 4.583 4.120 -0.001 0.000 0.304 77 V C -1.850 174.273 176.094 0.048 0.000 1.097 77 V CA -0.818 61.510 62.300 0.047 0.000 0.906 77 V CB 1.723 33.576 31.823 0.050 0.000 1.015 77 V HN 0.234 nan 8.190 nan 0.000 0.427 78 I N 5.509 126.101 120.570 0.036 0.000 2.339 78 I HA 0.491 4.660 4.170 -0.001 0.000 0.290 78 I C 0.029 176.175 176.117 0.048 0.000 0.994 78 I CA -0.170 61.153 61.300 0.039 0.000 1.191 78 I CB 1.914 39.922 38.000 0.013 0.000 1.343 78 I HN 0.607 nan 8.210 nan 0.000 0.458 79 S N 4.594 120.332 115.700 0.063 0.000 2.566 79 S HA 0.389 4.858 4.470 -0.001 0.000 0.324 79 S C -0.409 174.244 174.600 0.088 0.000 1.081 79 S CA -0.386 57.858 58.200 0.073 0.000 1.105 79 S CB 1.074 64.310 63.200 0.060 0.000 0.981 79 S HN 0.646 nan 8.310 nan 0.000 0.464 80 T N 4.491 119.116 114.554 0.118 0.000 2.867 80 T HA 0.428 4.777 4.350 -0.001 0.000 0.282 80 T C 0.149 174.916 174.700 0.111 0.000 1.000 80 T CA -0.557 61.635 62.100 0.152 0.000 1.042 80 T CB 0.681 69.709 68.868 0.265 0.000 0.973 80 T HN 0.747 nan 8.240 nan 0.000 0.465 81 M N 5.075 124.716 119.600 0.068 0.000 3.561 81 M HA 0.313 4.792 4.480 -0.001 0.000 0.230 81 M C -0.741 175.560 176.300 0.001 0.000 1.387 81 M CA -0.150 55.164 55.300 0.023 0.000 1.570 81 M CB -0.876 31.724 32.600 0.000 0.000 1.057 81 M HN 0.769 nan 8.290 nan 0.000 0.607 82 S N -0.698 115.025 115.700 0.038 0.000 2.580 82 S HA 0.151 4.621 4.470 -0.001 0.000 0.281 82 S C -0.210 174.458 174.600 0.113 0.000 1.129 82 S CA -0.936 57.283 58.200 0.031 0.000 0.862 82 S CB 1.364 64.556 63.200 -0.012 0.000 1.090 82 S HN 0.139 nan 8.310 nan 0.000 0.451 83 V N 1.938 121.905 119.914 0.089 0.000 2.591 83 V HA 0.263 4.382 4.120 -0.001 0.000 0.249 83 V C 1.374 177.614 176.094 0.243 0.000 1.053 83 V CA 2.014 64.417 62.300 0.171 0.000 1.068 83 V CB -0.780 31.092 31.823 0.082 0.000 0.689 83 V HN 1.206 nan 8.190 nan 0.000 0.462 84 G N -0.717 108.173 108.800 0.150 0.000 2.483 84 G HA2 0.350 4.309 3.960 -0.001 0.000 0.248 84 G HA3 0.350 4.309 3.960 -0.001 0.000 0.248 84 G C 0.056 175.071 174.900 0.192 0.000 1.248 84 G CA 0.022 45.203 45.100 0.135 0.000 0.838 84 G HN 0.282 nan 8.290 nan 0.000 0.566 85 I N -0.561 120.089 120.570 0.134 0.000 4.592 85 I HA 0.138 4.307 4.170 -0.001 0.000 0.329 85 I C 0.966 177.088 176.117 0.008 0.000 1.309 85 I CA -0.036 61.296 61.300 0.052 0.000 1.243 85 I CB 0.495 38.441 38.000 -0.091 0.000 1.241 85 I HN 0.513 nan 8.210 nan 0.000 0.434 86 D N 0.556 120.996 120.400 0.067 0.000 2.494 86 D HA -0.098 4.541 4.640 -0.001 0.000 0.249 86 D C 1.127 177.437 176.300 0.017 0.000 1.223 86 D CA 0.323 54.332 54.000 0.014 0.000 0.865 86 D CB -0.597 40.213 40.800 0.017 0.000 0.974 86 D HN 0.552 nan 8.370 nan 0.000 0.491 87 H N -1.054 117.935 119.070 -0.136 0.000 2.874 87 H HA 0.249 4.804 4.556 -0.001 0.000 0.264 87 H C 0.113 175.352 175.328 -0.149 0.000 1.007 87 H CA -0.424 55.477 56.048 -0.245 0.000 1.207 87 H CB 0.221 29.815 29.762 -0.279 0.000 1.487 87 H HN 0.057 nan 8.280 nan 0.000 0.505 88 L N 1.882 122.819 121.223 -0.477 0.000 2.296 88 L HA 0.550 4.889 4.340 -0.001 0.000 0.286 88 L C 0.378 177.144 176.870 -0.173 0.000 1.023 88 L CA -1.120 53.512 54.840 -0.345 0.000 0.812 88 L CB 1.878 43.690 42.059 -0.412 0.000 1.223 88 L HN 0.089 nan 8.230 nan 0.000 0.421 89 A N 3.334 126.091 122.820 -0.104 0.000 2.897 89 A HA 0.094 4.414 4.320 -0.001 0.000 0.287 89 A C 1.110 178.653 177.584 -0.069 0.000 1.748 89 A CA -0.189 51.810 52.037 -0.063 0.000 1.397 89 A CB -0.342 18.637 19.000 -0.036 0.000 1.049 89 A HN 0.750 nan 8.150 nan 0.000 0.592 90 L N 1.532 122.709 121.223 -0.077 0.000 2.093 90 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 90 L C 1.922 178.759 176.870 -0.055 0.000 1.085 90 L CA 2.274 57.068 54.840 -0.077 0.000 0.755 90 L CB -0.472 41.534 42.059 -0.088 0.000 0.904 90 L HN 0.765 nan 8.230 nan 0.000 0.435 91 D N -1.069 119.305 120.400 -0.044 0.000 2.092 91 D HA -0.263 4.376 4.640 -0.001 0.000 0.193 91 D C 2.107 178.390 176.300 -0.030 0.000 0.994 91 D CA 1.273 55.253 54.000 -0.032 0.000 0.828 91 D CB 0.139 40.923 40.800 -0.025 0.000 0.963 91 D HN 0.287 nan 8.370 nan 0.000 0.450 92 E N -0.318 119.864 120.200 -0.030 0.000 2.150 92 E HA -0.052 4.298 4.350 -0.001 0.000 0.193 92 E C 2.020 178.603 176.600 -0.029 0.000 0.985 92 E CA 0.653 57.037 56.400 -0.026 0.000 0.814 92 E CB -0.182 29.503 29.700 -0.024 0.000 0.752 92 E HN 0.428 nan 8.360 nan 0.000 0.466 93 I N 0.279 120.827 120.570 -0.037 0.000 2.252 93 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 93 I C 2.464 178.564 176.117 -0.030 0.000 1.102 93 I CA 1.079 62.358 61.300 -0.036 0.000 1.385 93 I CB -0.201 37.769 38.000 -0.050 0.000 1.064 93 I HN 0.083 nan 8.210 nan 0.000 0.414 94 K N 1.368 121.749 120.400 -0.032 0.000 2.097 94 K HA -0.213 4.106 4.320 -0.001 0.000 0.206 94 K C 2.026 178.615 176.600 -0.019 0.000 1.049 94 K CA 1.510 57.781 56.287 -0.026 0.000 0.933 94 K CB 0.042 32.525 32.500 -0.029 0.000 0.717 94 K HN 0.157 nan 8.250 nan 0.000 0.442 95 K N -0.072 120.316 120.400 -0.019 0.000 2.280 95 K HA -0.083 4.236 4.320 -0.001 0.000 0.202 95 K C 1.796 178.388 176.600 -0.013 0.000 1.047 95 K CA 0.953 57.231 56.287 -0.015 0.000 0.942 95 K CB 0.090 32.580 32.500 -0.015 0.000 0.739 95 K HN 0.087 nan 8.250 nan 0.000 0.457 96 R N -0.568 119.923 120.500 -0.015 0.000 2.317 96 R HA 0.051 4.391 4.340 -0.001 0.000 0.208 96 R C 0.547 176.842 176.300 -0.008 0.000 0.914 96 R CA 0.443 56.535 56.100 -0.012 0.000 1.060 96 R CB 0.609 30.900 30.300 -0.014 0.000 1.015 96 R HN 0.275 nan 8.270 nan 0.000 0.498 97 G N 1.932 110.727 108.800 -0.008 0.000 2.249 97 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.273 97 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.273 97 G C 0.083 174.983 174.900 -0.001 0.000 1.036 97 G CA 0.151 45.248 45.100 -0.005 0.000 0.824 97 G HN 0.251 nan 8.290 nan 0.000 0.504 98 I N -0.207 120.361 120.570 -0.005 0.000 2.440 98 I HA 0.380 4.549 4.170 -0.001 0.000 0.294 98 I C 1.080 177.196 176.117 -0.001 0.000 0.995 98 I CA -0.782 60.518 61.300 0.000 0.000 1.306 98 I CB 0.966 38.963 38.000 -0.004 0.000 1.407 98 I HN 0.056 nan 8.210 nan 0.000 0.501 99 R N 4.305 124.810 120.500 0.009 0.000 2.404 99 R HA 0.595 4.934 4.340 -0.001 0.000 0.291 99 R C -1.095 175.213 176.300 0.013 0.000 1.025 99 R CA -0.685 55.422 56.100 0.011 0.000 0.991 99 R CB 1.572 31.885 30.300 0.021 0.000 1.053 99 R HN 0.336 nan 8.270 nan 0.000 0.479 100 V N 1.768 121.687 119.914 0.008 0.000 2.495 100 V HA 0.521 4.641 4.120 -0.001 0.000 0.298 100 V C 0.390 176.523 176.094 0.065 0.000 1.031 100 V CA -0.714 61.592 62.300 0.010 0.000 0.871 100 V CB 1.873 33.669 31.823 -0.045 0.000 0.988 100 V HN 0.960 nan 8.190 nan 0.000 0.432 101 G N 3.587 112.446 108.800 0.098 0.000 2.416 101 G HA2 0.732 4.691 3.960 -0.001 0.000 0.329 101 G HA3 0.732 4.691 3.960 -0.001 0.000 0.329 101 G C -1.426 173.627 174.900 0.254 0.000 1.173 101 G CA -0.398 44.802 45.100 0.166 0.000 0.929 101 G HN 0.853 nan 8.290 nan 0.000 0.475 102 Y N -1.256 119.053 120.300 0.015 0.000 2.670 102 Y HA 0.731 5.280 4.550 -0.001 0.000 0.334 102 Y C -0.276 175.633 175.900 0.014 0.000 1.185 102 Y CA -1.581 56.532 58.100 0.022 0.000 1.053 102 Y CB 1.244 39.719 38.460 0.025 0.000 1.298 102 Y HN 0.637 nan 8.280 nan 0.000 0.459 103 T N 1.421 115.842 114.554 -0.222 0.000 3.375 103 T HA 0.529 4.879 4.350 -0.001 0.000 0.363 103 T C -2.875 171.626 174.700 -0.330 0.000 1.837 103 T CA -1.749 60.186 62.100 -0.275 0.000 1.445 103 T CB 0.157 68.962 68.868 -0.106 0.000 1.089 103 T HN 0.571 nan 8.240 nan 0.000 0.722 104 P HA 0.379 nan 4.420 nan 0.000 0.279 104 P C 0.115 177.305 177.300 -0.183 0.000 1.276 104 P CA 0.160 63.074 63.100 -0.310 0.000 0.801 104 P CB 0.960 32.447 31.700 -0.354 0.000 1.127 105 D N -2.114 118.226 120.400 -0.101 0.000 3.587 105 D HA -0.180 4.460 4.640 -0.001 0.000 0.199 105 D C 1.612 177.877 176.300 -0.058 0.000 1.393 105 D CA 1.580 55.539 54.000 -0.069 0.000 2.278 105 D CB -1.603 39.153 40.800 -0.073 0.000 1.271 105 D HN 0.132 nan 8.370 nan 0.000 0.427 106 V N 1.265 121.136 119.914 -0.072 0.000 2.407 106 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 106 V C 2.133 178.201 176.094 -0.043 0.000 1.055 106 V CA 2.307 64.574 62.300 -0.055 0.000 1.049 106 V CB -0.339 31.446 31.823 -0.064 0.000 0.662 106 V HN 0.316 nan 8.190 nan 0.000 0.455 107 L N -3.152 118.043 121.223 -0.046 0.000 2.667 107 L HA 0.304 4.643 4.340 -0.001 0.000 0.232 107 L C 1.644 178.497 176.870 -0.027 0.000 1.138 107 L CA 0.727 55.546 54.840 -0.035 0.000 0.921 107 L CB -1.398 40.639 42.059 -0.037 0.000 1.180 107 L HN -0.033 nan 8.230 nan 0.000 0.487 108 T N 0.040 114.577 114.554 -0.028 0.000 2.612 108 T HA -0.130 4.220 4.350 -0.001 0.000 0.259 108 T C 1.325 176.012 174.700 -0.021 0.000 1.065 108 T CA 1.927 64.013 62.100 -0.022 0.000 1.167 108 T CB -0.216 68.639 68.868 -0.022 0.000 0.863 108 T HN 0.367 nan 8.240 nan 0.000 0.407 109 D N 0.980 121.370 120.400 -0.018 0.000 2.133 109 D HA -0.092 4.547 4.640 -0.001 0.000 0.195 109 D C 2.261 178.552 176.300 -0.015 0.000 0.997 109 D CA 1.326 55.317 54.000 -0.014 0.000 0.840 109 D CB -0.670 40.126 40.800 -0.008 0.000 0.947 109 D HN 0.336 nan 8.370 nan 0.000 0.452 110 T N -0.060 114.485 114.554 -0.016 0.000 2.821 110 T HA -0.076 4.273 4.350 -0.001 0.000 0.267 110 T C 1.998 176.687 174.700 -0.019 0.000 1.046 110 T CA 1.469 63.559 62.100 -0.017 0.000 1.139 110 T CB -0.243 68.613 68.868 -0.020 0.000 0.871 110 T HN 0.165 nan 8.240 nan 0.000 0.454 111 T N 1.820 116.363 114.554 -0.018 0.000 2.809 111 T HA 0.118 4.467 4.350 -0.001 0.000 0.260 111 T C 2.464 177.150 174.700 -0.024 0.000 1.039 111 T CA 0.939 63.031 62.100 -0.014 0.000 1.141 111 T CB -0.527 68.338 68.868 -0.006 0.000 0.869 111 T HN 0.380 nan 8.240 nan 0.000 0.437 112 A N 1.654 124.455 122.820 -0.031 0.000 1.917 112 A HA -0.221 4.099 4.320 -0.001 0.000 0.219 112 A C 2.188 179.743 177.584 -0.047 0.000 1.182 112 A CA 2.173 54.182 52.037 -0.047 0.000 0.633 112 A CB -0.776 18.193 19.000 -0.051 0.000 0.819 112 A HN 0.630 nan 8.150 nan 0.000 0.448 113 E N -0.677 119.504 120.200 -0.031 0.000 2.097 113 E HA -0.243 4.107 4.350 -0.001 0.000 0.196 113 E C 1.912 178.493 176.600 -0.032 0.000 1.000 113 E CA 1.543 57.928 56.400 -0.024 0.000 0.804 113 E CB -0.221 29.472 29.700 -0.012 0.000 0.740 113 E HN 0.541 nan 8.360 nan 0.000 0.454 114 L N 0.258 121.463 121.223 -0.030 0.000 2.093 114 L HA -0.060 4.280 4.340 -0.001 0.000 0.208 114 L C 2.276 179.119 176.870 -0.045 0.000 1.085 114 L CA 1.636 56.458 54.840 -0.030 0.000 0.755 114 L CB -0.308 41.741 42.059 -0.018 0.000 0.904 114 L HN 0.186 nan 8.230 nan 0.000 0.435 115 A N -1.025 121.762 122.820 -0.055 0.000 1.877 115 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 115 A C 2.193 179.715 177.584 -0.103 0.000 1.186 115 A CA 2.088 54.079 52.037 -0.077 0.000 0.620 115 A CB -1.034 17.917 19.000 -0.081 0.000 0.822 115 A HN 0.277 nan 8.150 nan 0.000 0.443 116 V N -0.476 119.369 119.914 -0.113 0.000 2.548 116 V HA -0.160 3.959 4.120 -0.001 0.000 0.249 116 V C 2.704 178.711 176.094 -0.144 0.000 1.055 116 V CA 2.006 64.204 62.300 -0.169 0.000 1.065 116 V CB -0.620 31.096 31.823 -0.178 0.000 0.681 116 V HN 0.538 nan 8.190 nan 0.000 0.462 117 S N 0.156 115.805 115.700 -0.085 0.000 2.356 117 S HA -0.162 4.307 4.470 -0.001 0.000 0.223 117 S C 1.885 176.449 174.600 -0.060 0.000 1.032 117 S CA 1.740 59.905 58.200 -0.057 0.000 1.005 117 S CB -0.335 62.845 63.200 -0.034 0.000 0.867 117 S HN 0.450 nan 8.310 nan 0.000 0.449 118 L N 1.641 122.827 121.223 -0.061 0.000 2.056 118 L HA 0.061 4.400 4.340 -0.001 0.000 0.207 118 L C 1.990 178.825 176.870 -0.057 0.000 1.078 118 L CA 1.351 56.161 54.840 -0.050 0.000 0.749 118 L CB -0.882 41.148 42.059 -0.048 0.000 0.901 118 L HN 0.281 nan 8.230 nan 0.000 0.433 119 L N -0.619 120.548 121.223 -0.093 0.000 1.989 119 L HA -0.206 4.134 4.340 -0.001 0.000 0.211 119 L C 2.323 179.129 176.870 -0.107 0.000 1.071 119 L CA 1.981 56.754 54.840 -0.112 0.000 0.749 119 L CB -0.991 40.944 42.059 -0.208 0.000 0.890 119 L HN 0.304 nan 8.230 nan 0.000 0.431 120 L N -1.191 119.945 121.223 -0.144 0.000 2.027 120 L HA -0.209 4.131 4.340 -0.001 0.000 0.206 120 L C 2.423 179.269 176.870 -0.040 0.000 1.074 120 L CA 1.767 56.542 54.840 -0.109 0.000 0.745 120 L CB -1.059 40.932 42.059 -0.113 0.000 0.898 120 L HN 0.265 nan 8.230 nan 0.000 0.433 121 T N -0.705 113.827 114.554 -0.037 0.000 2.685 121 T HA -0.227 4.122 4.350 -0.001 0.000 0.268 121 T C 1.810 176.504 174.700 -0.010 0.000 1.034 121 T CA 2.173 64.259 62.100 -0.023 0.000 1.149 121 T CB -0.228 68.626 68.868 -0.022 0.000 0.860 121 T HN 0.439 nan 8.240 nan 0.000 0.449 122 T N 1.373 115.929 114.554 0.004 0.000 2.698 122 T HA -0.103 4.246 4.350 -0.001 0.000 0.260 122 T C 2.414 177.156 174.700 0.069 0.000 1.044 122 T CA 1.430 63.547 62.100 0.029 0.000 1.149 122 T CB -0.824 68.066 68.868 0.035 0.000 0.864 122 T HN 0.760 nan 8.240 nan 0.000 0.419 123 C N 1.687 121.056 119.300 0.114 0.000 2.419 123 C HA 0.161 4.621 4.460 -0.001 0.000 0.283 123 C C 2.134 177.227 174.990 0.171 0.000 1.373 123 C CA 0.075 59.230 59.018 0.228 0.000 1.781 123 C CB -1.081 26.878 27.740 0.365 0.000 1.886 123 C HN 0.181 nan 8.230 nan 0.000 0.520 124 R N 0.526 121.066 120.500 0.065 0.000 2.393 124 R HA 0.212 4.551 4.340 -0.001 0.000 0.244 124 R C 0.748 177.015 176.300 -0.054 0.000 0.920 124 R CA -0.133 55.968 56.100 0.003 0.000 1.076 124 R CB -0.688 29.608 30.300 -0.007 0.000 1.119 124 R HN 0.678 nan 8.270 nan 0.000 0.524 125 R N 0.108 120.586 120.500 -0.036 0.000 3.641 125 R HA -0.185 4.155 4.340 -0.001 0.000 0.286 125 R C 0.680 176.914 176.300 -0.111 0.000 1.153 125 R CA 0.184 56.238 56.100 -0.077 0.000 0.775 125 R CB -2.023 28.201 30.300 -0.126 0.000 1.215 125 R HN 0.025 nan 8.270 nan 0.000 0.474 126 L N 0.333 121.507 121.223 -0.082 0.000 2.012 126 L HA -0.105 4.234 4.340 -0.001 0.000 0.210 126 L C -0.501 176.322 176.870 -0.078 0.000 1.073 126 L CA 2.177 56.964 54.840 -0.088 0.000 0.748 126 L CB -0.977 41.047 42.059 -0.058 0.000 0.891 126 L HN 0.147 nan 8.230 nan 0.000 0.431 127 P HA -0.160 nan 4.420 nan 0.000 0.216 127 P C 1.501 178.774 177.300 -0.046 0.000 1.153 127 P CA 1.199 64.277 63.100 -0.037 0.000 0.848 127 P CB 0.056 31.744 31.700 -0.020 0.000 0.787 128 E N -0.462 119.699 120.200 -0.066 0.000 2.058 128 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 128 E C 2.076 178.606 176.600 -0.116 0.000 0.997 128 E CA 1.337 57.689 56.400 -0.080 0.000 0.801 128 E CB -0.512 29.120 29.700 -0.112 0.000 0.746 128 E HN 0.123 nan 8.360 nan 0.000 0.450 129 A N 1.227 123.937 122.820 -0.184 0.000 1.877 129 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 129 A C 2.170 179.669 177.584 -0.142 0.000 1.186 129 A CA 1.180 53.064 52.037 -0.254 0.000 0.620 129 A CB -0.696 18.117 19.000 -0.311 0.000 0.822 129 A HN 0.165 nan 8.150 nan 0.000 0.443 130 I N -0.438 120.077 120.570 -0.092 0.000 2.151 130 I HA -0.293 3.876 4.170 -0.001 0.000 0.243 130 I C 2.617 178.739 176.117 0.009 0.000 1.080 130 I CA 1.660 62.940 61.300 -0.035 0.000 1.339 130 I CB -0.352 37.635 38.000 -0.021 0.000 1.039 130 I HN 0.339 nan 8.210 nan 0.000 0.409 131 E N 0.509 120.714 120.200 0.009 0.000 2.110 131 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 131 E C 2.071 178.721 176.600 0.083 0.000 0.988 131 E CA 0.993 57.418 56.400 0.042 0.000 0.804 131 E CB -0.108 29.611 29.700 0.032 0.000 0.745 131 E HN 0.426 nan 8.360 nan 0.000 0.458 132 E N 0.323 120.580 120.200 0.095 0.000 2.204 132 E HA -0.125 4.225 4.350 -0.001 0.000 0.195 132 E C 2.184 178.950 176.600 0.277 0.000 0.990 132 E CA 0.809 57.337 56.400 0.213 0.000 0.821 132 E CB -0.280 29.611 29.700 0.318 0.000 0.750 132 E HN 0.276 nan 8.360 nan 0.000 0.477 133 V N -0.632 119.417 119.914 0.224 0.000 2.649 133 V HA -0.046 4.073 4.120 -0.001 0.000 0.248 133 V C 1.812 178.042 176.094 0.227 0.000 1.054 133 V CA 1.221 63.716 62.300 0.324 0.000 1.073 133 V CB -0.151 31.866 31.823 0.323 0.000 0.699 133 V HN 0.017 nan 8.190 nan 0.000 0.463 134 K N 1.760 122.251 120.400 0.151 0.000 2.243 134 K HA 0.017 4.336 4.320 -0.001 0.000 0.201 134 K C 1.564 178.224 176.600 0.100 0.000 1.051 134 K CA 1.328 57.682 56.287 0.111 0.000 0.970 134 K CB -0.196 32.353 32.500 0.081 0.000 0.755 134 K HN 0.756 nan 8.250 nan 0.000 0.465 135 N N -0.640 118.127 118.700 0.112 0.000 2.236 135 N HA 0.033 4.772 4.740 -0.001 0.000 0.196 135 N C 0.750 176.317 175.510 0.096 0.000 1.114 135 N CA 0.677 53.782 53.050 0.093 0.000 0.859 135 N CB 0.869 39.407 38.487 0.086 0.000 0.982 135 N HN 0.134 nan 8.380 nan 0.000 0.493 136 G N -1.313 107.559 108.800 0.120 0.000 2.143 136 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.249 136 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.249 136 G C 0.943 175.908 174.900 0.108 0.000 0.981 136 G CA 0.232 45.392 45.100 0.100 0.000 0.665 136 G HN 0.663 nan 8.290 nan 0.000 0.528 137 G N -0.490 108.412 108.800 0.170 0.000 2.408 137 G HA2 0.021 3.981 3.960 -0.001 0.000 0.217 137 G HA3 0.021 3.981 3.960 -0.001 0.000 0.217 137 G C 0.786 175.757 174.900 0.119 0.000 1.150 137 G CA 0.838 46.043 45.100 0.175 0.000 0.776 137 G HN 0.559 nan 8.290 nan 0.000 0.542 138 W N 3.292 124.613 121.300 0.034 0.000 2.605 138 W HA 0.400 5.059 4.660 -0.001 0.000 0.327 138 W C 1.288 177.734 176.519 -0.121 0.000 1.332 138 W CA -0.184 57.128 57.345 -0.055 0.000 1.403 138 W CB 0.479 30.043 29.460 0.173 0.000 1.452 138 W HN 0.054 nan 8.180 nan 0.000 0.503 139 T N 0.690 115.202 114.554 -0.070 0.000 2.978 139 T HA 0.308 4.658 4.350 -0.001 0.000 0.248 139 T C 0.526 175.120 174.700 -0.176 0.000 1.018 139 T CA 0.553 62.555 62.100 -0.164 0.000 1.026 139 T CB 0.306 69.083 68.868 -0.152 0.000 1.032 139 T HN 0.267 nan 8.240 nan 0.000 0.485 140 S N -1.448 114.219 115.700 -0.056 0.000 2.655 140 S HA 0.434 4.904 4.470 -0.001 0.000 0.266 140 S C -2.464 172.349 174.600 0.356 0.000 1.149 140 S CA -1.047 57.203 58.200 0.082 0.000 0.818 140 S CB 0.298 63.529 63.200 0.052 0.000 1.130 140 S HN 0.449 nan 8.310 nan 0.000 0.476 141 W N 2.847 124.295 121.300 0.246 0.000 2.303 141 W HA 0.482 5.142 4.660 -0.000 0.000 0.318 141 W C -0.211 176.405 176.519 0.162 0.000 1.362 141 W CA 0.370 57.876 57.345 0.269 0.000 1.234 141 W CB 0.312 29.896 29.460 0.208 0.000 1.248 141 W HN 0.473 nan 8.180 nan 0.000 0.546 142 K N 7.279 127.538 120.400 -0.236 0.000 2.426 142 K HA 0.212 4.531 4.320 -0.001 0.000 0.254 142 K C -1.810 174.451 176.600 -0.565 0.000 0.936 142 K CA -1.594 54.563 56.287 -0.217 0.000 0.801 142 K CB 2.097 34.523 32.500 -0.122 0.000 1.139 142 K HN 0.167 nan 8.250 nan 0.000 0.424 143 P HA -0.141 nan 4.420 nan 0.000 0.217 143 P C 0.267 177.447 177.300 -0.200 0.000 1.148 143 P CA 1.183 64.120 63.100 -0.273 0.000 0.828 143 P CB 0.309 32.043 31.700 0.055 0.000 0.783 144 L N -3.536 117.623 121.223 -0.106 0.000 3.218 144 L HA 0.314 4.654 4.340 -0.001 0.000 0.279 144 L C -0.525 176.355 176.870 0.017 0.000 1.287 144 L CA -0.647 54.164 54.840 -0.048 0.000 1.024 144 L CB 0.267 42.316 42.059 -0.016 0.000 1.409 144 L HN 0.021 nan 8.230 nan 0.000 0.580 145 W N 0.966 122.126 121.300 -0.233 0.000 2.532 145 W HA 0.521 5.180 4.660 -0.001 0.000 0.321 145 W C 0.143 176.541 176.519 -0.203 0.000 1.037 145 W CA -0.990 56.240 57.345 -0.192 0.000 1.220 145 W CB 0.901 30.253 29.460 -0.180 0.000 1.361 145 W HN 0.029 nan 8.180 nan 0.000 0.468 146 L N 5.580 126.421 121.223 -0.637 0.000 3.608 146 L HA -0.286 4.054 4.340 -0.001 0.000 0.422 146 L C -0.088 176.544 176.870 -0.395 0.000 1.260 146 L CA -0.125 54.321 54.840 -0.656 0.000 0.889 146 L CB -2.235 39.203 42.059 -1.036 0.000 1.821 146 L HN 0.464 nan 8.230 nan 0.000 0.884 147 C N 0.871 119.998 119.300 -0.289 0.000 2.576 147 C HA 0.570 5.030 4.460 -0.001 0.000 0.401 147 C C 1.540 176.353 174.990 -0.294 0.000 1.314 147 C CA 0.264 59.132 59.018 -0.250 0.000 1.855 147 C CB -0.071 27.541 27.740 -0.213 0.000 2.537 147 C HN 0.639 nan 8.230 nan 0.000 0.578 148 G N 1.692 110.341 108.800 -0.252 0.000 2.828 148 G HA2 0.586 4.545 3.960 -0.001 0.000 0.244 148 G HA3 0.586 4.545 3.960 -0.001 0.000 0.244 148 G C -1.571 173.132 174.900 -0.329 0.000 1.365 148 G CA -0.306 44.652 45.100 -0.237 0.000 1.041 148 G HN 0.664 nan 8.290 nan 0.000 0.560 149 Y N -0.169 120.154 120.300 0.039 0.000 2.334 149 Y HA 0.535 5.084 4.550 -0.001 0.000 0.336 149 Y C 0.938 176.965 175.900 0.211 0.000 0.960 149 Y CA -0.460 57.693 58.100 0.087 0.000 1.164 149 Y CB 1.685 40.164 38.460 0.032 0.000 1.155 149 Y HN 0.654 nan 8.280 nan 0.000 0.478 150 G N 2.018 110.988 108.800 0.285 0.000 2.547 150 G HA2 0.313 4.272 3.960 -0.001 0.000 0.291 150 G HA3 0.313 4.272 3.960 -0.001 0.000 0.291 150 G C 0.399 175.488 174.900 0.314 0.000 1.211 150 G CA -0.612 44.630 45.100 0.238 0.000 0.950 150 G HN 0.574 nan 8.290 nan 0.000 0.504 151 L N 0.054 121.366 121.223 0.149 0.000 2.446 151 L HA 0.097 4.436 4.340 -0.001 0.000 0.219 151 L C 1.590 178.535 176.870 0.124 0.000 1.116 151 L CA 0.819 55.706 54.840 0.078 0.000 0.844 151 L CB -1.335 40.661 42.059 -0.105 0.000 0.970 151 L HN 0.409 nan 8.230 nan 0.000 0.457 152 T N 1.929 116.558 114.554 0.126 0.000 2.792 152 T HA 0.083 4.432 4.350 -0.001 0.000 0.286 152 T C 0.745 175.494 174.700 0.082 0.000 0.970 152 T CA 0.048 62.204 62.100 0.093 0.000 1.187 152 T CB 0.045 68.961 68.868 0.079 0.000 0.915 152 T HN 0.283 nan 8.240 nan 0.000 0.529 153 Q N 0.126 119.961 119.800 0.058 0.000 2.493 153 Q HA -0.175 4.165 4.340 -0.001 0.000 0.278 153 Q C 0.377 176.406 176.000 0.048 0.000 1.216 153 Q CA 0.769 56.597 55.803 0.042 0.000 0.875 153 Q CB -2.099 26.663 28.738 0.041 0.000 1.262 153 Q HN 0.950 nan 8.270 nan 0.000 0.468 154 S N -1.847 113.890 115.700 0.062 0.000 2.713 154 S HA 0.738 5.207 4.470 -0.001 0.000 0.283 154 S C 0.189 174.797 174.600 0.013 0.000 1.161 154 S CA -0.582 57.677 58.200 0.097 0.000 0.999 154 S CB 2.154 65.542 63.200 0.312 0.000 1.039 154 S HN 0.100 nan 8.310 nan 0.000 0.548 155 T N 1.670 116.240 114.554 0.026 0.000 2.791 155 T HA 0.536 4.885 4.350 -0.001 0.000 0.288 155 T C -0.390 174.331 174.700 0.034 0.000 0.999 155 T CA -0.589 61.499 62.100 -0.020 0.000 0.952 155 T CB 0.795 69.658 68.868 -0.009 0.000 0.938 155 T HN 0.972 nan 8.240 nan 0.000 0.444 156 V N 1.754 121.637 119.914 -0.053 0.000 2.435 156 V HA 0.979 5.099 4.120 -0.001 0.000 0.290 156 V C 0.158 176.334 176.094 0.136 0.000 1.030 156 V CA -0.522 61.818 62.300 0.066 0.000 0.881 156 V CB 1.249 33.078 31.823 0.010 0.000 0.983 156 V HN 0.865 nan 8.190 nan 0.000 0.445 157 G N 5.460 114.360 108.800 0.168 0.000 2.368 157 G HA2 0.687 4.646 3.960 -0.001 0.000 0.320 157 G HA3 0.687 4.646 3.960 -0.001 0.000 0.320 157 G C -0.889 174.127 174.900 0.192 0.000 1.158 157 G CA -0.747 44.469 45.100 0.193 0.000 0.912 157 G HN 0.856 nan 8.290 nan 0.000 0.456 158 I N 2.290 122.991 120.570 0.218 0.000 2.354 158 I HA 0.316 4.485 4.170 -0.001 0.000 0.292 158 I C -0.099 176.129 176.117 0.185 0.000 0.989 158 I CA -0.593 60.803 61.300 0.160 0.000 1.188 158 I CB 2.142 40.211 38.000 0.114 0.000 1.342 158 I HN 0.269 nan 8.210 nan 0.000 0.457 159 I N 6.284 126.929 120.570 0.125 0.000 2.276 159 I HA 0.419 4.589 4.170 -0.001 0.000 0.290 159 I C 0.470 176.644 176.117 0.094 0.000 1.109 159 I CA -0.167 61.205 61.300 0.120 0.000 1.229 159 I CB 0.543 38.586 38.000 0.073 0.000 1.452 159 I HN 0.897 nan 8.210 nan 0.000 0.497 160 G N 5.386 114.270 108.800 0.140 0.000 2.740 160 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.267 160 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.267 160 G C -0.576 174.365 174.900 0.068 0.000 0.971 160 G CA -0.912 44.248 45.100 0.101 0.000 1.288 160 G HN 0.478 nan 8.290 nan 0.000 0.615 161 L N 2.413 123.685 121.223 0.081 0.000 2.919 161 L HA 0.532 4.871 4.340 -0.001 0.000 0.242 161 L C 1.479 178.314 176.870 -0.058 0.000 1.366 161 L CA 0.870 55.679 54.840 -0.052 0.000 1.212 161 L CB -0.566 41.324 42.059 -0.282 0.000 1.604 161 L HN 0.627 nan 8.230 nan 0.000 0.433 162 G N -0.779 108.011 108.800 -0.017 0.000 2.485 162 G HA2 0.069 4.029 3.960 -0.001 0.000 0.260 162 G HA3 0.069 4.029 3.960 -0.001 0.000 0.260 162 G C 0.991 175.880 174.900 -0.019 0.000 1.459 162 G CA -0.408 44.684 45.100 -0.012 0.000 1.060 162 G HN 0.241 nan 8.290 nan 0.000 0.546 163 R N -1.128 119.367 120.500 -0.008 0.000 2.091 163 R HA -0.038 4.301 4.340 -0.001 0.000 0.238 163 R C 2.548 178.837 176.300 -0.018 0.000 1.136 163 R CA 0.988 57.083 56.100 -0.009 0.000 0.959 163 R CB -0.599 29.699 30.300 -0.004 0.000 0.856 163 R HN 0.536 nan 8.270 nan 0.000 0.437 164 I N -0.545 120.014 120.570 -0.019 0.000 2.233 164 I HA -0.144 4.025 4.170 -0.001 0.000 0.243 164 I C 2.500 178.582 176.117 -0.059 0.000 1.093 164 I CA 1.368 62.649 61.300 -0.031 0.000 1.380 164 I CB -0.613 37.376 38.000 -0.018 0.000 1.067 164 I HN 0.242 nan 8.210 nan 0.000 0.413 165 G N -0.153 108.610 108.800 -0.061 0.000 2.442 165 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.219 165 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.219 165 G C 1.556 176.341 174.900 -0.190 0.000 1.141 165 G CA 0.550 45.590 45.100 -0.099 0.000 0.763 165 G HN 0.374 nan 8.290 nan 0.000 0.554 166 Q N 0.118 119.831 119.800 -0.144 0.000 2.096 166 Q HA 0.006 4.345 4.340 -0.001 0.000 0.204 166 Q C 2.976 178.852 176.000 -0.206 0.000 0.982 166 Q CA 1.506 57.223 55.803 -0.144 0.000 0.850 166 Q CB -0.287 28.498 28.738 0.078 0.000 0.901 166 Q HN 0.480 nan 8.270 nan 0.000 0.422 167 A N 0.312 123.069 122.820 -0.106 0.000 2.019 167 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 167 A C 1.965 179.466 177.584 -0.138 0.000 1.164 167 A CA 1.015 53.003 52.037 -0.081 0.000 0.644 167 A CB -0.525 18.449 19.000 -0.043 0.000 0.805 167 A HN 0.329 nan 8.150 nan 0.000 0.449 168 I N -0.458 120.003 120.570 -0.183 0.000 2.202 168 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 168 I C 2.979 178.931 176.117 -0.274 0.000 1.091 168 I CA 0.992 62.182 61.300 -0.184 0.000 1.368 168 I CB -0.337 37.574 38.000 -0.149 0.000 1.058 168 I HN 0.338 nan 8.210 nan 0.000 0.410 169 A N 0.753 123.235 122.820 -0.563 0.000 1.877 169 A HA -0.258 4.061 4.320 -0.001 0.000 0.216 169 A C 2.417 179.519 177.584 -0.804 0.000 1.186 169 A CA 1.842 53.245 52.037 -1.056 0.000 0.620 169 A CB -0.724 16.970 19.000 -2.177 0.000 0.822 169 A HN 0.317 nan 8.150 nan 0.000 0.443 170 R N -0.509 119.602 120.500 -0.649 0.000 2.113 170 R HA -0.204 4.136 4.340 -0.001 0.000 0.244 170 R C 2.397 178.711 176.300 0.023 0.000 1.142 170 R CA 2.117 58.182 56.100 -0.059 0.000 0.953 170 R CB -0.238 30.118 30.300 0.094 0.000 0.860 170 R HN 0.538 nan 8.270 nan 0.000 0.438 171 R N -0.216 120.281 120.500 -0.005 0.000 2.115 171 R HA -0.009 4.330 4.340 -0.001 0.000 0.226 171 R C 2.242 178.672 176.300 0.217 0.000 1.100 171 R CA 1.010 57.169 56.100 0.098 0.000 0.980 171 R CB -0.077 30.250 30.300 0.044 0.000 0.875 171 R HN 0.287 nan 8.270 nan 0.000 0.445 172 L N 0.453 121.748 121.223 0.121 0.000 2.313 172 L HA -0.057 4.282 4.340 -0.001 0.000 0.214 172 L C 2.391 179.512 176.870 0.418 0.000 1.119 172 L CA 0.764 55.708 54.840 0.173 0.000 0.809 172 L CB -0.256 41.853 42.059 0.083 0.000 0.933 172 L HN 0.157 nan 8.230 nan 0.000 0.449 173 K N 1.126 121.774 120.400 0.412 0.000 2.020 173 K HA -0.169 4.151 4.320 -0.001 0.000 0.212 173 K C -0.710 176.060 176.600 0.283 0.000 1.050 173 K CA 1.647 58.185 56.287 0.418 0.000 0.929 173 K CB -0.668 32.044 32.500 0.353 0.000 0.714 173 K HN 0.203 nan 8.250 nan 0.000 0.443 174 P HA -0.058 nan 4.420 nan 0.000 0.249 174 P C 0.121 177.395 177.300 -0.044 0.000 1.241 174 P CA 0.606 63.740 63.100 0.058 0.000 0.781 174 P CB -0.073 31.609 31.700 -0.030 0.000 1.088 175 F N 0.388 120.351 119.950 0.022 0.000 2.797 175 F HA 0.323 4.849 4.527 -0.001 0.000 0.302 175 F C 1.818 177.612 175.800 -0.010 0.000 1.130 175 F CA 0.904 58.899 58.000 -0.009 0.000 1.387 175 F CB -0.518 38.454 39.000 -0.047 0.000 1.107 175 F HN 0.080 nan 8.300 nan 0.000 0.577 176 G N 0.502 109.385 108.800 0.139 0.000 2.132 176 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.228 176 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.228 176 G C 0.025 174.957 174.900 0.053 0.000 1.000 176 G CA -0.079 45.071 45.100 0.083 0.000 0.693 176 G HN 0.101 nan 8.290 nan 0.000 0.515 177 V N 1.081 121.007 119.914 0.020 0.000 2.655 177 V HA 0.258 4.378 4.120 -0.001 0.000 0.300 177 V C 1.580 177.615 176.094 -0.099 0.000 1.044 177 V CA 1.357 63.579 62.300 -0.131 0.000 1.095 177 V CB 1.532 33.093 31.823 -0.437 0.000 0.952 177 V HN 0.723 nan 8.190 nan 0.000 0.485 178 Q N 4.033 123.777 119.800 -0.094 0.000 2.350 178 Q HA 0.276 4.616 4.340 -0.001 0.000 0.225 178 Q C 0.477 176.465 176.000 -0.020 0.000 0.878 178 Q CA 0.014 55.802 55.803 -0.024 0.000 0.935 178 Q CB 0.803 29.545 28.738 0.008 0.000 1.099 178 Q HN 0.696 nan 8.270 nan 0.000 0.527 179 R N 0.295 120.737 120.500 -0.097 0.000 2.533 179 R HA 0.432 4.772 4.340 -0.001 0.000 0.288 179 R C -1.821 174.407 176.300 -0.119 0.000 1.039 179 R CA -0.432 55.653 56.100 -0.025 0.000 0.909 179 R CB 1.650 31.960 30.300 0.017 0.000 1.195 179 R HN 0.004 nan 8.270 nan 0.000 0.438 180 F N 3.704 123.732 119.950 0.129 0.000 2.420 180 F HA 0.491 5.017 4.527 -0.001 0.000 0.342 180 F C 0.066 175.977 175.800 0.185 0.000 1.113 180 F CA -0.613 57.472 58.000 0.141 0.000 1.059 180 F CB 1.196 40.287 39.000 0.152 0.000 1.128 180 F HN 0.112 nan 8.300 nan 0.000 0.475 181 L N 4.206 125.652 121.223 0.371 0.000 2.341 181 L HA 0.612 4.951 4.340 -0.001 0.000 0.267 181 L C -1.189 175.921 176.870 0.401 0.000 1.009 181 L CA -1.280 53.747 54.840 0.312 0.000 0.819 181 L CB 2.185 44.340 42.059 0.161 0.000 1.323 181 L HN 0.596 nan 8.230 nan 0.000 0.425 182 Y N -0.720 119.700 120.300 0.199 0.000 2.625 182 Y HA 0.810 5.359 4.550 -0.001 0.000 0.338 182 Y C -0.920 175.129 175.900 0.247 0.000 1.123 182 Y CA -0.960 57.267 58.100 0.211 0.000 1.046 182 Y CB 2.042 40.631 38.460 0.215 0.000 1.299 182 Y HN 0.486 nan 8.280 nan 0.000 0.464 183 T N 0.490 115.196 114.554 0.254 0.000 2.883 183 T HA 0.855 5.204 4.350 -0.001 0.000 0.301 183 T C -0.652 174.272 174.700 0.374 0.000 1.158 183 T CA 0.058 62.270 62.100 0.187 0.000 1.007 183 T CB 1.438 70.327 68.868 0.036 0.000 1.186 183 T HN 1.845 nan 8.240 nan 0.000 0.499 184 G N 1.479 110.541 108.800 0.437 0.000 2.315 184 G HA2 0.274 4.234 3.960 -0.001 0.000 0.294 184 G HA3 0.274 4.234 3.960 -0.001 0.000 0.294 184 G C 0.021 175.097 174.900 0.295 0.000 1.300 184 G CA -0.545 44.739 45.100 0.307 0.000 0.843 184 G HN 0.698 nan 8.290 nan 0.000 0.527 185 R N -0.561 120.034 120.500 0.160 0.000 2.062 185 R HA 0.114 4.454 4.340 -0.001 0.000 0.229 185 R C 0.832 177.182 176.300 0.083 0.000 1.128 185 R CA 1.045 57.217 56.100 0.120 0.000 0.960 185 R CB -0.012 30.326 30.300 0.065 0.000 0.855 185 R HN 0.452 nan 8.270 nan 0.000 0.432 186 Q N 0.235 120.022 119.800 -0.022 0.000 2.413 186 Q HA 0.381 4.720 4.340 -0.001 0.000 0.276 186 Q C -2.410 173.345 176.000 -0.408 0.000 1.099 186 Q CA -2.122 53.580 55.803 -0.169 0.000 0.814 186 Q CB 2.455 31.142 28.738 -0.086 0.000 1.379 186 Q HN 0.007 nan 8.270 nan 0.000 0.436 187 P HA 0.254 nan 4.420 nan 0.000 0.274 187 P C -0.910 176.307 177.300 -0.138 0.000 1.256 187 P CA -0.356 62.384 63.100 -0.599 0.000 0.795 187 P CB 0.899 32.230 31.700 -0.615 0.000 1.038 188 R N 1.069 121.577 120.500 0.015 0.000 2.585 188 R HA 0.227 4.566 4.340 -0.001 0.000 0.278 188 R C -1.685 174.592 176.300 -0.037 0.000 1.663 188 R CA -1.465 54.605 56.100 -0.051 0.000 1.592 188 R CB 1.168 31.401 30.300 -0.111 0.000 1.200 188 R HN 0.401 nan 8.270 nan 0.000 0.611 189 P HA -0.278 nan 4.420 nan 0.000 0.213 189 P C 1.013 178.295 177.300 -0.031 0.000 1.176 189 P CA 1.361 64.466 63.100 0.007 0.000 0.919 189 P CB 0.357 32.058 31.700 0.002 0.000 0.791 190 E N -0.145 120.026 120.200 -0.049 0.000 2.110 190 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 190 E C 1.857 178.387 176.600 -0.115 0.000 0.988 190 E CA 1.238 57.596 56.400 -0.070 0.000 0.804 190 E CB -0.065 29.599 29.700 -0.059 0.000 0.745 190 E HN 0.232 nan 8.360 nan 0.000 0.458 191 E N 0.058 120.185 120.200 -0.122 0.000 2.158 191 E HA -0.048 4.302 4.350 -0.001 0.000 0.191 191 E C 1.727 178.184 176.600 -0.239 0.000 0.982 191 E CA 0.951 57.253 56.400 -0.163 0.000 0.823 191 E CB -0.077 29.557 29.700 -0.110 0.000 0.766 191 E HN 0.306 nan 8.360 nan 0.000 0.468 192 A N 0.949 123.657 122.820 -0.186 0.000 2.066 192 A HA 0.070 4.389 4.320 -0.001 0.000 0.218 192 A C 2.260 179.754 177.584 -0.151 0.000 1.157 192 A CA 1.252 53.200 52.037 -0.148 0.000 0.670 192 A CB -0.490 18.448 19.000 -0.103 0.000 0.804 192 A HN 0.261 nan 8.150 nan 0.000 0.453 193 A N -0.309 122.405 122.820 -0.177 0.000 2.067 193 A HA -0.107 4.213 4.320 -0.001 0.000 0.219 193 A C 1.877 179.300 177.584 -0.267 0.000 1.158 193 A CA 1.412 53.362 52.037 -0.146 0.000 0.661 193 A CB -0.406 18.535 19.000 -0.099 0.000 0.801 193 A HN 0.646 nan 8.150 nan 0.000 0.452 194 E N -1.034 118.826 120.200 -0.567 0.000 2.268 194 E HA -0.134 4.215 4.350 -0.001 0.000 0.195 194 E C 0.319 176.496 176.600 -0.705 0.000 0.995 194 E CA 1.001 56.952 56.400 -0.749 0.000 0.836 194 E CB -0.062 28.993 29.700 -1.076 0.000 0.763 194 E HN 0.768 nan 8.360 nan 0.000 0.491 195 F N -0.532 119.372 119.950 -0.076 0.000 2.772 195 F HA 0.294 4.820 4.527 -0.001 0.000 0.316 195 F C 0.017 175.885 175.800 0.113 0.000 1.114 195 F CA -0.591 57.377 58.000 -0.054 0.000 1.191 195 F CB 0.311 39.048 39.000 -0.438 0.000 1.065 195 F HN -0.218 nan 8.300 nan 0.000 0.534 196 Q N 0.678 120.567 119.800 0.149 0.000 2.434 196 Q HA -0.221 4.119 4.340 -0.001 0.000 0.299 196 Q C 0.304 176.468 176.000 0.273 0.000 1.286 196 Q CA 0.360 56.268 55.803 0.175 0.000 0.872 196 Q CB -1.603 27.235 28.738 0.168 0.000 1.193 196 Q HN 0.511 nan 8.270 nan 0.000 0.466 197 A N 1.184 124.189 122.820 0.308 0.000 2.450 197 A HA 0.269 4.589 4.320 -0.001 0.000 0.255 197 A C 0.235 178.120 177.584 0.501 0.000 1.096 197 A CA -0.039 52.256 52.037 0.430 0.000 0.778 197 A CB 0.482 19.691 19.000 0.349 0.000 1.031 197 A HN 0.355 nan 8.150 nan 0.000 0.494 198 E N 2.605 123.074 120.200 0.448 0.000 2.156 198 E HA 0.332 4.682 4.350 -0.001 0.000 0.279 198 E C -1.239 175.443 176.600 0.137 0.000 0.965 198 E CA -0.482 56.096 56.400 0.296 0.000 0.789 198 E CB 0.686 30.488 29.700 0.171 0.000 1.098 198 E HN 0.585 nan 8.360 nan 0.000 0.397 199 F N 5.922 125.732 119.950 -0.234 0.000 2.506 199 F HA 0.219 4.746 4.527 -0.001 0.000 0.371 199 F C -0.328 175.298 175.800 -0.290 0.000 1.078 199 F CA -0.327 57.274 58.000 -0.664 0.000 1.195 199 F CB 0.438 39.127 39.000 -0.518 0.000 1.099 199 F HN 0.247 nan 8.300 nan 0.000 0.548 200 V N 2.153 121.617 119.914 -0.748 0.000 3.160 200 V HA 0.620 4.739 4.120 -0.001 0.000 0.310 200 V C -0.350 175.397 176.094 -0.578 0.000 1.181 200 V CA -0.673 61.315 62.300 -0.521 0.000 1.047 200 V CB 1.066 32.755 31.823 -0.224 0.000 1.068 200 V HN 0.799 nan 8.190 nan 0.000 0.441 201 S N 0.019 115.510 115.700 -0.349 0.000 2.585 201 S HA 0.211 4.680 4.470 -0.001 0.000 0.273 201 S C 1.033 175.555 174.600 -0.131 0.000 1.339 201 S CA 0.543 58.600 58.200 -0.239 0.000 1.028 201 S CB 0.915 64.023 63.200 -0.154 0.000 0.906 201 S HN 0.983 nan 8.310 nan 0.000 0.528 202 T N 3.284 117.801 114.554 -0.061 0.000 2.684 202 T HA -0.031 4.319 4.350 -0.001 0.000 0.267 202 T C -0.921 173.812 174.700 0.056 0.000 1.036 202 T CA 1.822 63.955 62.100 0.054 0.000 1.148 202 T CB -1.650 67.274 68.868 0.093 0.000 0.863 202 T HN 0.597 nan 8.240 nan 0.000 0.436 203 P HA -0.094 nan 4.420 nan 0.000 0.213 203 P C 1.461 178.721 177.300 -0.067 0.000 1.170 203 P CA 1.225 64.300 63.100 -0.043 0.000 0.902 203 P CB -0.079 31.594 31.700 -0.044 0.000 0.789 204 E N -0.724 119.436 120.200 -0.066 0.000 2.114 204 E HA -0.224 4.126 4.350 -0.001 0.000 0.199 204 E C 2.027 178.594 176.600 -0.056 0.000 1.008 204 E CA 1.040 57.399 56.400 -0.068 0.000 0.810 204 E CB -0.760 28.891 29.700 -0.082 0.000 0.739 204 E HN 0.180 nan 8.360 nan 0.000 0.456 205 L N 0.307 121.509 121.223 -0.036 0.000 2.056 205 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 205 L C 2.328 179.181 176.870 -0.028 0.000 1.078 205 L CA 1.457 56.300 54.840 0.005 0.000 0.749 205 L CB -0.213 41.887 42.059 0.068 0.000 0.901 205 L HN 0.079 nan 8.230 nan 0.000 0.433 206 A N -0.203 122.552 122.820 -0.109 0.000 1.933 206 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 206 A C 2.391 179.843 177.584 -0.221 0.000 1.175 206 A CA 1.666 53.511 52.037 -0.320 0.000 0.628 206 A CB -0.948 17.676 19.000 -0.627 0.000 0.814 206 A HN 0.583 nan 8.150 nan 0.000 0.444 207 A N -1.753 120.976 122.820 -0.151 0.000 1.968 207 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 207 A C 2.086 179.617 177.584 -0.088 0.000 1.169 207 A CA 1.486 53.454 52.037 -0.116 0.000 0.638 207 A CB -0.206 18.739 19.000 -0.091 0.000 0.812 207 A HN 0.438 nan 8.150 nan 0.000 0.446 208 Q N 0.070 119.829 119.800 -0.068 0.000 2.373 208 Q HA 0.187 4.527 4.340 -0.001 0.000 0.210 208 Q C 0.605 176.578 176.000 -0.046 0.000 0.913 208 Q CA 0.293 56.067 55.803 -0.048 0.000 0.911 208 Q CB -0.195 28.527 28.738 -0.027 0.000 1.040 208 Q HN 0.509 nan 8.270 nan 0.000 0.521 209 S N 1.706 117.380 115.700 -0.043 0.000 2.593 209 S HA 0.073 4.542 4.470 -0.001 0.000 0.269 209 S C 0.541 175.081 174.600 -0.100 0.000 1.334 209 S CA -0.174 58.008 58.200 -0.029 0.000 1.015 209 S CB 0.655 63.868 63.200 0.023 0.000 0.912 209 S HN 0.175 nan 8.310 nan 0.000 0.541 210 D N -0.241 120.078 120.400 -0.135 0.000 2.388 210 D HA 0.196 4.835 4.640 -0.001 0.000 0.208 210 D C -0.571 175.294 176.300 -0.725 0.000 1.035 210 D CA 0.822 54.574 54.000 -0.415 0.000 0.875 210 D CB 0.348 40.899 40.800 -0.414 0.000 0.984 210 D HN 0.359 nan 8.370 nan 0.000 0.508 211 F N 0.673 120.595 119.950 -0.046 0.000 2.574 211 F HA 0.459 4.986 4.527 -0.000 0.000 0.313 211 F C -0.279 175.524 175.800 0.004 0.000 1.130 211 F CA -0.843 57.135 58.000 -0.036 0.000 0.936 211 F CB 2.084 41.046 39.000 -0.063 0.000 1.219 211 F HN -0.367 nan 8.300 nan 0.000 0.445 212 I N 3.845 124.531 120.570 0.193 0.000 2.436 212 I HA 0.564 4.734 4.170 -0.001 0.000 0.289 212 I C -1.152 174.953 176.117 -0.021 0.000 1.010 212 I CA -1.086 60.307 61.300 0.155 0.000 1.098 212 I CB 2.003 40.198 38.000 0.325 0.000 1.266 212 I HN 0.223 nan 8.210 nan 0.000 0.434 213 V N 6.727 126.628 119.914 -0.021 0.000 2.407 213 V HA 0.319 4.438 4.120 -0.001 0.000 0.291 213 V C -0.053 175.981 176.094 -0.099 0.000 1.018 213 V CA -0.779 61.453 62.300 -0.114 0.000 0.842 213 V CB 1.685 33.470 31.823 -0.064 0.000 0.996 213 V HN 0.394 nan 8.190 nan 0.000 0.426 214 V N 4.176 123.976 119.914 -0.189 0.000 2.368 214 V HA 0.575 4.695 4.120 -0.001 0.000 0.266 214 V C 0.895 176.944 176.094 -0.075 0.000 1.045 214 V CA 0.330 62.568 62.300 -0.104 0.000 0.899 214 V CB 1.053 32.811 31.823 -0.108 0.000 1.006 214 V HN 1.028 nan 8.190 nan 0.000 0.470 215 A N 3.839 126.639 122.820 -0.033 0.000 2.616 215 A HA 0.333 4.653 4.320 -0.001 0.000 0.294 215 A C 0.839 178.422 177.584 -0.001 0.000 1.091 215 A CA 0.029 52.052 52.037 -0.024 0.000 0.971 215 A CB -0.282 18.699 19.000 -0.031 0.000 1.222 215 A HN 0.951 nan 8.150 nan 0.000 0.521 225 L N 1.619 122.773 121.223 -0.116 0.000 1.956 225 L HA -0.023 4.317 4.340 -0.001 0.000 0.216 225 L C 1.903 178.580 176.870 -0.323 0.000 1.073 225 L CA 1.942 56.668 54.840 -0.191 0.000 0.762 225 L CB -0.164 41.766 42.059 -0.216 0.000 0.889 225 L HN 0.508 nan 8.230 nan 0.000 0.433 226 C N 2.021 121.059 119.300 -0.437 0.000 2.551 226 C HA 0.220 4.679 4.460 -0.001 0.000 0.378 226 C C 0.479 175.108 174.990 -0.601 0.000 1.101 226 C CA -0.659 57.913 59.018 -0.744 0.000 1.360 226 C CB -2.764 24.608 27.740 -0.615 0.000 1.895 226 C HN 0.655 nan 8.230 nan 0.000 0.540 227 N N 1.242 119.630 118.700 -0.521 0.000 3.294 227 N HA 0.284 5.024 4.740 -0.001 0.000 0.355 227 N C 0.894 176.308 175.510 -0.159 0.000 1.497 227 N CA -1.020 51.899 53.050 -0.218 0.000 0.707 227 N CB 0.260 38.697 38.487 -0.083 0.000 1.732 227 N HN 0.194 nan 8.380 nan 0.000 0.640 228 K N -0.384 120.050 120.400 0.057 0.000 2.034 228 K HA -0.239 4.080 4.320 -0.001 0.000 0.214 228 K C 0.445 177.065 176.600 0.033 0.000 1.051 228 K CA 2.282 58.632 56.287 0.104 0.000 0.931 228 K CB -0.555 31.987 32.500 0.069 0.000 0.715 228 K HN 0.502 nan 8.250 nan 0.000 0.446 229 D N -0.067 120.329 120.400 -0.006 0.000 2.116 229 D HA -0.203 4.436 4.640 -0.001 0.000 0.193 229 D C 1.810 178.091 176.300 -0.032 0.000 0.998 229 D CA 1.237 55.229 54.000 -0.013 0.000 0.836 229 D CB -0.436 40.360 40.800 -0.007 0.000 0.951 229 D HN 0.268 nan 8.370 nan 0.000 0.449 230 F N 0.644 120.431 119.950 -0.272 0.000 2.060 230 F HA -0.212 4.314 4.527 -0.002 0.000 0.295 230 F C 2.178 177.802 175.800 -0.294 0.000 1.120 230 F CA 1.282 59.067 58.000 -0.358 0.000 1.205 230 F CB -0.248 38.392 39.000 -0.601 0.000 0.986 230 F HN -0.204 nan 8.300 nan 0.000 0.470 231 F N 0.536 120.467 119.950 -0.032 0.000 2.250 231 F HA -0.203 4.323 4.527 -0.002 0.000 0.301 231 F C 2.460 178.164 175.800 -0.161 0.000 1.077 231 F CA 1.342 59.253 58.000 -0.148 0.000 1.348 231 F CB -1.423 37.511 39.000 -0.111 0.000 1.040 231 F HN 0.112 nan 8.300 nan 0.000 0.509 232 Q N 0.836 120.654 119.800 0.029 0.000 2.167 232 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 232 Q C 1.906 177.859 176.000 -0.079 0.000 0.970 232 Q CA 1.648 57.439 55.803 -0.020 0.000 0.855 232 Q CB -0.174 28.556 28.738 -0.014 0.000 0.911 232 Q HN 0.309 nan 8.270 nan 0.000 0.438 233 K N -0.787 119.526 120.400 -0.145 0.000 2.167 233 K HA 0.048 4.368 4.320 -0.001 0.000 0.203 233 K C 0.424 176.904 176.600 -0.200 0.000 1.052 233 K CA 0.239 56.421 56.287 -0.175 0.000 0.956 233 K CB 0.028 32.398 32.500 -0.216 0.000 0.735 233 K HN 0.264 nan 8.250 nan 0.000 0.451 234 M N 1.739 121.190 119.600 -0.249 0.000 2.250 234 M HA -0.006 4.474 4.480 -0.001 0.000 0.325 234 M C 0.065 176.282 176.300 -0.139 0.000 1.084 234 M CA 0.496 55.669 55.300 -0.212 0.000 1.161 234 M CB 0.369 32.863 32.600 -0.177 0.000 1.481 234 M HN -0.069 nan 8.290 nan 0.000 0.449 235 K N 1.786 122.103 120.400 -0.137 0.000 2.436 235 K HA -0.037 4.282 4.320 -0.001 0.000 0.275 235 K C 0.591 177.114 176.600 -0.129 0.000 0.999 235 K CA 0.098 56.309 56.287 -0.126 0.000 0.980 235 K CB 0.459 32.873 32.500 -0.143 0.000 0.919 235 K HN 0.610 nan 8.250 nan 0.000 0.484 236 E N 0.566 120.702 120.200 -0.106 0.000 2.338 236 E HA -0.123 4.227 4.350 -0.001 0.000 0.197 236 E C 1.305 177.825 176.600 -0.134 0.000 1.007 236 E CA 1.330 57.670 56.400 -0.099 0.000 0.849 236 E CB 0.060 29.721 29.700 -0.065 0.000 0.774 236 E HN 0.687 nan 8.360 nan 0.000 0.506 237 T N -1.894 112.556 114.554 -0.173 0.000 3.081 237 T HA 0.342 4.691 4.350 -0.001 0.000 0.250 237 T C 0.768 175.106 174.700 -0.602 0.000 1.100 237 T CA -0.032 61.883 62.100 -0.308 0.000 1.038 237 T CB 0.314 69.105 68.868 -0.127 0.000 0.962 237 T HN 0.059 nan 8.240 nan 0.000 0.516 238 A N 1.271 123.849 122.820 -0.403 0.000 2.386 238 A HA 0.621 4.940 4.320 -0.001 0.000 0.248 238 A C -0.050 177.323 177.584 -0.351 0.000 1.082 238 A CA -0.499 51.291 52.037 -0.412 0.000 0.789 238 A CB 0.466 19.326 19.000 -0.233 0.000 1.025 238 A HN 0.342 nan 8.150 nan 0.000 0.490 239 V N 1.514 121.240 119.914 -0.313 0.000 2.459 239 V HA 0.451 4.571 4.120 -0.001 0.000 0.295 239 V C -0.733 175.440 176.094 0.132 0.000 1.029 239 V CA -0.263 61.989 62.300 -0.081 0.000 0.874 239 V CB 1.222 33.040 31.823 -0.009 0.000 0.985 239 V HN 0.749 nan 8.190 nan 0.000 0.438 240 F N 6.091 126.062 119.950 0.035 0.000 2.426 240 F HA 0.725 5.253 4.527 0.001 0.000 0.348 240 F C -0.667 175.194 175.800 0.101 0.000 1.124 240 F CA -0.649 57.425 58.000 0.123 0.000 1.008 240 F CB 0.927 40.053 39.000 0.209 0.000 1.139 240 F HN 0.245 nan 8.300 nan 0.000 0.452 241 I N 5.279 125.516 120.570 -0.555 0.000 2.466 241 I HA 0.293 4.463 4.170 -0.001 0.000 0.289 241 I C -1.165 174.611 176.117 -0.567 0.000 1.026 241 I CA -0.705 60.365 61.300 -0.384 0.000 1.078 241 I CB 1.591 39.483 38.000 -0.182 0.000 1.249 241 I HN 0.593 nan 8.210 nan 0.000 0.429 242 N N 6.385 124.883 118.700 -0.337 0.000 2.399 242 N HA 0.541 5.281 4.740 -0.001 0.000 0.284 242 N C -0.115 175.322 175.510 -0.121 0.000 1.025 242 N CA -0.577 52.340 53.050 -0.220 0.000 0.885 242 N CB 1.487 39.938 38.487 -0.060 0.000 1.339 242 N HN 0.608 nan 8.380 nan 0.000 0.487 243 I N 0.419 120.924 120.570 -0.109 0.000 4.102 243 I HA 0.379 4.548 4.170 -0.001 0.000 0.325 243 I C 0.703 176.774 176.117 -0.076 0.000 1.471 243 I CA -0.297 60.948 61.300 -0.091 0.000 1.133 243 I CB 0.348 38.310 38.000 -0.064 0.000 1.184 243 I HN 0.360 nan 8.210 nan 0.000 0.451 244 S N 1.723 117.384 115.700 -0.065 0.000 2.460 244 S HA 0.423 4.892 4.470 -0.001 0.000 0.185 244 S C 0.827 175.403 174.600 -0.039 0.000 0.908 244 S CA -0.175 58.007 58.200 -0.031 0.000 0.894 244 S CB -0.121 63.069 63.200 -0.015 0.000 0.855 244 S HN 0.403 nan 8.310 nan 0.000 0.574 245 R N -0.336 120.146 120.500 -0.031 0.000 2.744 245 R HA 0.598 4.938 4.340 -0.001 0.000 0.279 245 R C 1.132 177.419 176.300 -0.023 0.000 0.977 245 R CA -0.242 55.842 56.100 -0.027 0.000 0.906 245 R CB 1.354 31.656 30.300 0.004 0.000 1.197 245 R HN 0.429 nan 8.270 nan 0.000 0.463 246 G N 0.538 109.320 108.800 -0.029 0.000 2.432 246 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.219 246 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.219 246 G C 0.454 175.367 174.900 0.021 0.000 1.135 246 G CA 0.673 45.770 45.100 -0.005 0.000 0.767 246 G HN 0.562 nan 8.290 nan 0.000 0.550 247 D N 0.038 120.448 120.400 0.017 0.000 2.384 247 D HA -0.068 4.571 4.640 -0.001 0.000 0.222 247 D C 2.658 178.966 176.300 0.014 0.000 0.976 247 D CA 0.915 54.927 54.000 0.020 0.000 0.915 247 D CB 0.071 40.882 40.800 0.019 0.000 0.896 247 D HN 0.394 nan 8.370 nan 0.000 0.523 248 V N -2.675 117.250 119.914 0.017 0.000 3.406 248 V HA 0.095 4.215 4.120 -0.001 0.000 0.263 248 V C 0.771 176.872 176.094 0.012 0.000 1.172 248 V CA 0.040 62.342 62.300 0.002 0.000 1.140 248 V CB -0.161 31.660 31.823 -0.002 0.000 0.784 248 V HN -0.162 nan 8.190 nan 0.000 0.467 249 V N 2.564 122.518 119.914 0.068 0.000 2.398 249 V HA 0.368 4.488 4.120 -0.001 0.000 0.286 249 V C 0.083 176.236 176.094 0.098 0.000 1.026 249 V CA -0.563 61.806 62.300 0.115 0.000 0.868 249 V CB 1.224 33.179 31.823 0.220 0.000 0.982 249 V HN 0.506 nan 8.190 nan 0.000 0.443 250 N N 4.338 123.100 118.700 0.104 0.000 2.402 250 N HA 0.100 4.839 4.740 -0.001 0.000 0.259 250 N C 1.083 176.689 175.510 0.160 0.000 1.167 250 N CA -0.071 53.046 53.050 0.111 0.000 0.949 250 N CB 1.071 39.613 38.487 0.092 0.000 1.212 250 N HN 0.698 nan 8.380 nan 0.000 0.493 251 Q N 1.881 121.762 119.800 0.134 0.000 2.167 251 Q HA -0.138 4.202 4.340 -0.001 0.000 0.202 251 Q C 0.395 176.494 176.000 0.165 0.000 0.970 251 Q CA 1.077 56.972 55.803 0.153 0.000 0.855 251 Q CB 0.208 29.043 28.738 0.162 0.000 0.911 251 Q HN 0.586 nan 8.270 nan 0.000 0.438 252 D N 1.217 121.698 120.400 0.134 0.000 2.117 252 D HA -0.129 4.511 4.640 -0.001 0.000 0.198 252 D C 1.438 177.832 176.300 0.157 0.000 0.982 252 D CA 1.037 55.116 54.000 0.130 0.000 0.828 252 D CB -0.159 40.688 40.800 0.079 0.000 0.967 252 D HN 0.155 nan 8.370 nan 0.000 0.464 253 D N 0.174 120.664 120.400 0.150 0.000 2.117 253 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 253 D C 2.146 178.508 176.300 0.102 0.000 0.987 253 D CA 0.288 54.393 54.000 0.175 0.000 0.829 253 D CB -0.337 40.610 40.800 0.245 0.000 0.961 253 D HN 0.127 nan 8.370 nan 0.000 0.460 254 L N -0.030 121.214 121.223 0.035 0.000 2.017 254 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 254 L C 2.263 178.989 176.870 -0.240 0.000 1.073 254 L CA 1.593 56.185 54.840 -0.414 0.000 0.745 254 L CB -0.923 40.984 42.059 -0.254 0.000 0.894 254 L HN 0.065 nan 8.230 nan 0.000 0.432 255 Y N -0.332 119.894 120.300 -0.123 0.000 2.128 255 Y HA -0.286 4.263 4.550 -0.002 0.000 0.284 255 Y C 2.732 178.578 175.900 -0.089 0.000 1.154 255 Y CA 2.246 60.298 58.100 -0.081 0.000 1.149 255 Y CB -0.394 38.049 38.460 -0.029 0.000 0.976 255 Y HN 0.351 nan 8.280 nan 0.000 0.505 256 Q N 0.570 120.312 119.800 -0.098 0.000 2.084 256 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 256 Q C 2.382 178.256 176.000 -0.209 0.000 0.978 256 Q CA 1.691 57.401 55.803 -0.155 0.000 0.844 256 Q CB -0.491 28.245 28.738 -0.003 0.000 0.898 256 Q HN 0.636 nan 8.270 nan 0.000 0.426 257 A N 0.483 123.176 122.820 -0.210 0.000 1.898 257 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 257 A C 2.258 179.686 177.584 -0.259 0.000 1.181 257 A CA 1.135 53.033 52.037 -0.231 0.000 0.620 257 A CB -0.680 18.104 19.000 -0.360 0.000 0.819 257 A HN 0.392 nan 8.150 nan 0.000 0.442 258 L N -0.871 120.164 121.223 -0.312 0.000 2.093 258 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 258 L C 3.056 179.770 176.870 -0.260 0.000 1.085 258 L CA 0.919 55.604 54.840 -0.258 0.000 0.755 258 L CB -0.409 41.515 42.059 -0.225 0.000 0.904 258 L HN 0.434 nan 8.230 nan 0.000 0.435 259 A N -0.037 122.553 122.820 -0.383 0.000 1.873 259 A HA -0.194 4.125 4.320 -0.001 0.000 0.215 259 A C 2.505 179.965 177.584 -0.206 0.000 1.186 259 A CA 1.990 53.815 52.037 -0.353 0.000 0.616 259 A CB -0.674 17.996 19.000 -0.550 0.000 0.823 259 A HN 0.488 nan 8.150 nan 0.000 0.442 260 S N -2.090 113.500 115.700 -0.183 0.000 2.414 260 S HA 0.351 4.821 4.470 -0.001 0.000 0.227 260 S C 1.451 175.995 174.600 -0.094 0.000 1.022 260 S CA 1.170 59.301 58.200 -0.116 0.000 0.958 260 S CB -0.229 62.914 63.200 -0.095 0.000 0.797 260 S HN 1.935 nan 8.310 nan 0.000 0.493 261 G N 1.123 109.859 108.800 -0.107 0.000 2.143 261 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.175 261 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.175 261 G C 0.539 175.389 174.900 -0.082 0.000 1.004 261 G CA 0.140 45.189 45.100 -0.086 0.000 0.671 261 G HN 0.452 nan 8.290 nan 0.000 0.512 262 K N -0.344 120.002 120.400 -0.091 0.000 2.283 262 K HA 0.226 4.546 4.320 -0.001 0.000 0.202 262 K C 1.339 177.888 176.600 -0.086 0.000 1.048 262 K CA 1.491 57.733 56.287 -0.074 0.000 0.948 262 K CB 0.057 32.525 32.500 -0.053 0.000 0.742 262 K HN 0.852 nan 8.250 nan 0.000 0.458 263 I N -6.401 114.099 120.570 -0.117 0.000 3.095 263 I HA 0.423 4.593 4.170 -0.001 0.000 0.310 263 I C 0.365 176.398 176.117 -0.140 0.000 1.196 263 I CA -0.913 60.309 61.300 -0.130 0.000 0.985 263 I CB 1.886 39.815 38.000 -0.117 0.000 1.250 263 I HN -0.294 nan 8.210 nan 0.000 0.446 264 A N 2.599 125.313 122.820 -0.176 0.000 1.855 264 A HA 0.771 5.090 4.320 -0.001 0.000 0.213 264 A C 1.083 178.608 177.584 -0.099 0.000 1.195 264 A CA 1.224 53.164 52.037 -0.161 0.000 0.610 264 A CB -0.408 18.366 19.000 -0.378 0.000 0.837 264 A HN 1.438 nan 8.150 nan 0.000 0.444 265 A N -2.538 120.222 122.820 -0.100 0.000 2.605 265 A HA 0.697 5.016 4.320 -0.001 0.000 0.294 265 A C -0.720 176.870 177.584 0.010 0.000 1.062 265 A CA 0.069 52.084 52.037 -0.035 0.000 0.682 265 A CB 0.336 19.337 19.000 0.001 0.000 1.278 265 A HN 1.688 nan 8.150 nan 0.000 0.410 266 A N -0.162 122.679 122.820 0.036 0.000 2.454 266 A HA 0.941 5.260 4.320 -0.001 0.000 0.302 266 A C -0.051 177.579 177.584 0.077 0.000 1.079 266 A CA -0.191 51.910 52.037 0.107 0.000 0.731 266 A CB 1.794 20.872 19.000 0.128 0.000 1.299 266 A HN 2.319 nan 8.150 nan 0.000 0.413 267 G N 0.528 109.373 108.800 0.075 0.000 2.666 267 G HA2 0.587 4.547 3.960 -0.001 0.000 0.303 267 G HA3 0.587 4.547 3.960 -0.001 0.000 0.303 267 G C -1.249 173.659 174.900 0.013 0.000 1.412 267 G CA -0.389 44.727 45.100 0.028 0.000 0.979 267 G HN 0.642 nan 8.290 nan 0.000 0.507 268 L N 2.045 123.274 121.223 0.011 0.000 2.376 268 L HA 0.381 4.720 4.340 -0.001 0.000 0.275 268 L C 0.015 176.862 176.870 -0.037 0.000 0.987 268 L CA -0.763 54.074 54.840 -0.006 0.000 0.828 268 L CB 2.471 44.542 42.059 0.021 0.000 1.249 268 L HN 0.569 nan 8.230 nan 0.000 0.409 269 D N 1.540 121.898 120.400 -0.069 0.000 2.360 269 D HA 0.095 4.735 4.640 -0.001 0.000 0.210 269 D C -0.082 176.093 176.300 -0.207 0.000 1.047 269 D CA 0.410 54.357 54.000 -0.089 0.000 0.854 269 D CB 0.770 41.534 40.800 -0.060 0.000 0.936 269 D HN 0.246 nan 8.370 nan 0.000 0.514 270 V N -1.423 118.361 119.914 -0.218 0.000 2.841 270 V HA 0.840 4.960 4.120 -0.001 0.000 0.310 270 V C -0.275 175.735 176.094 -0.139 0.000 1.090 270 V CA -0.510 61.610 62.300 -0.299 0.000 0.930 270 V CB 1.397 32.998 31.823 -0.371 0.000 1.014 270 V HN 0.087 nan 8.190 nan 0.000 0.425 271 T N 0.117 114.602 114.554 -0.115 0.000 2.865 271 T HA 0.737 5.087 4.350 -0.001 0.000 0.294 271 T C -0.431 174.234 174.700 -0.058 0.000 1.119 271 T CA -0.704 61.347 62.100 -0.081 0.000 1.007 271 T CB 1.943 70.745 68.868 -0.109 0.000 1.225 271 T HN 0.854 nan 8.240 nan 0.000 0.515 272 S N 3.006 118.673 115.700 -0.056 0.000 2.640 272 S HA 0.627 5.096 4.470 -0.001 0.000 0.320 272 S C -2.329 172.246 174.600 -0.041 0.000 1.097 272 S CA -0.861 57.324 58.200 -0.024 0.000 1.092 272 S CB 1.160 64.364 63.200 0.006 0.000 0.988 272 S HN 0.748 nan 8.310 nan 0.000 0.470 273 P HA 0.426 nan 4.420 nan 0.000 0.306 273 P C -0.998 176.294 177.300 -0.014 0.000 1.309 273 P CA -0.657 62.441 63.100 -0.003 0.000 0.759 273 P CB 0.873 32.582 31.700 0.015 0.000 1.314 274 E N 0.286 120.495 120.200 0.015 0.000 2.155 274 E HA 0.381 4.731 4.350 -0.001 0.000 0.264 274 E C -1.893 174.727 176.600 0.034 0.000 0.886 274 E CA -1.576 54.839 56.400 0.025 0.000 0.752 274 E CB 0.819 30.553 29.700 0.058 0.000 1.133 274 E HN 0.412 nan 8.360 nan 0.000 0.414 275 P HA 0.230 nan 4.420 nan 0.000 0.284 275 P C -0.325 176.969 177.300 -0.010 0.000 1.258 275 P CA -0.640 62.467 63.100 0.011 0.000 0.824 275 P CB 0.974 32.685 31.700 0.018 0.000 1.038 276 L N 2.896 124.095 121.223 -0.039 0.000 2.525 276 L HA 0.094 4.434 4.340 -0.001 0.000 0.278 276 L C -1.767 175.096 176.870 -0.011 0.000 1.218 276 L CA -1.299 53.497 54.840 -0.074 0.000 0.878 276 L CB -0.009 41.970 42.059 -0.133 0.000 1.127 276 L HN 0.308 nan 8.230 nan 0.000 0.492 277 P HA 0.014 nan 4.420 nan 0.000 0.268 277 P C 0.764 178.101 177.300 0.062 0.000 1.205 277 P CA -0.232 62.898 63.100 0.050 0.000 0.771 277 P CB 0.592 32.336 31.700 0.073 0.000 0.858 278 T N -1.472 113.108 114.554 0.043 0.000 2.946 278 T HA -0.176 4.174 4.350 -0.001 0.000 0.271 278 T C 0.963 175.692 174.700 0.048 0.000 1.104 278 T CA 1.219 63.344 62.100 0.041 0.000 1.114 278 T CB -0.774 68.112 68.868 0.029 0.000 0.867 278 T HN 0.487 nan 8.240 nan 0.000 0.513 279 N N 0.493 119.222 118.700 0.048 0.000 2.273 279 N HA -0.005 4.734 4.740 -0.001 0.000 0.231 279 N C -0.019 175.503 175.510 0.021 0.000 1.134 279 N CA -0.523 52.543 53.050 0.027 0.000 0.856 279 N CB -0.781 37.709 38.487 0.006 0.000 1.068 279 N HN 0.550 nan 8.380 nan 0.000 0.510 280 H N 1.770 120.819 119.070 -0.036 0.000 2.732 280 H HA 0.129 4.685 4.556 -0.000 0.000 0.351 280 H C -1.442 173.831 175.328 -0.091 0.000 1.090 280 H CA -0.812 55.200 56.048 -0.060 0.000 1.431 280 H CB 1.592 31.330 29.762 -0.040 0.000 1.447 280 H HN -0.084 nan 8.280 nan 0.000 0.582 281 P HA -0.210 nan 4.420 nan 0.000 0.217 281 P C 1.858 179.095 177.300 -0.105 0.000 1.158 281 P CA 1.337 64.138 63.100 -0.499 0.000 0.887 281 P CB 0.135 31.238 31.700 -0.995 0.000 0.792 282 L N -1.831 119.522 121.223 0.218 0.000 2.187 282 L HA -0.152 4.188 4.340 -0.001 0.000 0.213 282 L C 2.212 179.195 176.870 0.188 0.000 1.100 282 L CA 0.985 55.996 54.840 0.286 0.000 0.765 282 L CB -0.722 41.502 42.059 0.274 0.000 0.904 282 L HN -0.002 nan 8.230 nan 0.000 0.437 283 L N -0.646 120.673 121.223 0.160 0.000 2.552 283 L HA -0.065 4.275 4.340 -0.001 0.000 0.227 283 L C 2.288 179.208 176.870 0.083 0.000 1.146 283 L CA 0.953 55.852 54.840 0.098 0.000 0.858 283 L CB -0.549 41.558 42.059 0.081 0.000 0.969 283 L HN 0.383 nan 8.230 nan 0.000 0.451 284 T N -2.982 111.630 114.554 0.096 0.000 3.107 284 T HA 0.190 4.539 4.350 -0.001 0.000 0.249 284 T C 0.571 175.337 174.700 0.109 0.000 1.096 284 T CA -0.071 62.084 62.100 0.091 0.000 1.012 284 T CB -0.133 68.784 68.868 0.083 0.000 0.977 284 T HN 0.049 nan 8.240 nan 0.000 0.527 285 L N 1.895 123.190 121.223 0.120 0.000 2.295 285 L HA 0.469 4.809 4.340 -0.001 0.000 0.285 285 L C 1.358 178.256 176.870 0.046 0.000 1.035 285 L CA -1.031 53.859 54.840 0.083 0.000 0.806 285 L CB 1.881 43.994 42.059 0.090 0.000 1.214 285 L HN 0.163 nan 8.230 nan 0.000 0.426 286 K N 0.789 121.204 120.400 0.024 0.000 2.228 286 K HA -0.062 4.257 4.320 -0.001 0.000 0.202 286 K C 0.897 177.501 176.600 0.007 0.000 1.051 286 K CA 0.898 57.194 56.287 0.015 0.000 0.960 286 K CB -0.103 32.403 32.500 0.010 0.000 0.743 286 K HN 0.582 nan 8.250 nan 0.000 0.458 287 N N 0.775 119.475 118.700 0.000 0.000 2.346 287 N HA 0.005 4.744 4.740 -0.001 0.000 0.225 287 N C -1.023 174.489 175.510 0.002 0.000 1.144 287 N CA -0.450 52.598 53.050 -0.003 0.000 0.837 287 N CB -0.052 38.425 38.487 -0.016 0.000 1.069 287 N HN 0.203 nan 8.380 nan 0.000 0.487 288 C N 0.914 120.225 119.300 0.017 0.000 2.381 288 C HA 0.549 5.009 4.460 -0.001 0.000 0.328 288 C C -0.642 174.367 174.990 0.031 0.000 1.190 288 C CA -0.542 58.494 59.018 0.030 0.000 1.369 288 C CB 0.102 27.870 27.740 0.047 0.000 2.029 288 C HN 0.180 nan 8.230 nan 0.000 0.448 289 V N 7.829 127.759 119.914 0.027 0.000 2.407 289 V HA 0.515 4.634 4.120 -0.001 0.000 0.278 289 V C -0.032 176.072 176.094 0.017 0.000 1.037 289 V CA -0.296 62.015 62.300 0.018 0.000 0.900 289 V CB 1.251 33.080 31.823 0.010 0.000 0.983 289 V HN 0.672 nan 8.190 nan 0.000 0.459 290 I N 6.334 126.911 120.570 0.012 0.000 2.382 290 I HA 0.466 4.635 4.170 -0.001 0.000 0.286 290 I C -0.326 175.790 176.117 -0.001 0.000 1.002 290 I CA -0.284 61.017 61.300 0.003 0.000 1.135 290 I CB 1.641 39.641 38.000 -0.001 0.000 1.288 290 I HN 0.404 nan 8.210 nan 0.000 0.448 291 L N 7.536 128.755 121.223 -0.006 0.000 2.344 291 L HA 0.470 4.810 4.340 -0.001 0.000 0.272 291 L C -1.843 175.030 176.870 0.006 0.000 1.035 291 L CA -1.576 53.264 54.840 0.000 0.000 0.807 291 L CB 1.597 43.656 42.059 -0.001 0.000 1.237 291 L HN 0.348 nan 8.230 nan 0.000 0.442 292 P HA 0.036 nan 4.420 nan 0.000 0.220 292 P C -0.197 177.170 177.300 0.112 0.000 1.793 292 P CA -0.071 63.056 63.100 0.045 0.000 0.917 292 P CB -0.427 31.293 31.700 0.032 0.000 1.755 293 H N 1.095 120.153 119.070 -0.020 0.000 2.765 293 H HA -0.122 4.433 4.556 -0.001 0.000 0.332 293 H C 0.347 175.658 175.328 -0.028 0.000 1.180 293 H CA -0.211 55.823 56.048 -0.023 0.000 1.142 293 H CB -0.916 28.832 29.762 -0.023 0.000 1.576 293 H HN 0.379 nan 8.280 nan 0.000 0.420 294 I N -1.881 118.761 120.570 0.120 0.000 3.927 294 I HA 0.347 4.516 4.170 -0.001 0.000 0.332 294 I C 1.863 177.996 176.117 0.025 0.000 1.485 294 I CA 0.165 61.487 61.300 0.036 0.000 1.131 294 I CB 0.436 38.441 38.000 0.008 0.000 1.092 294 I HN 0.338 nan 8.210 nan 0.000 0.410 295 G N 2.346 111.190 108.800 0.073 0.000 2.556 295 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.220 295 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.220 295 G C 1.384 176.284 174.900 0.000 0.000 1.156 295 G CA 1.414 46.540 45.100 0.043 0.000 0.766 295 G HN 0.630 nan 8.290 nan 0.000 0.583 296 S N -0.628 115.060 115.700 -0.021 0.000 2.561 296 S HA 0.658 5.127 4.470 -0.001 0.000 0.245 296 S C 0.676 175.242 174.600 -0.057 0.000 1.001 296 S CA 0.329 58.505 58.200 -0.040 0.000 1.002 296 S CB 0.822 63.993 63.200 -0.047 0.000 0.805 296 S HN 0.634 nan 8.310 nan 0.000 0.458 297 A N 2.313 125.097 122.820 -0.060 0.000 3.015 297 A HA 0.588 4.907 4.320 -0.001 0.000 0.293 297 A C 0.579 178.090 177.584 -0.122 0.000 1.572 297 A CA -0.351 51.632 52.037 -0.090 0.000 1.274 297 A CB -0.782 18.170 19.000 -0.080 0.000 1.156 297 A HN 0.632 nan 8.150 nan 0.000 0.562 298 T N -2.766 111.713 114.554 -0.125 0.000 2.906 298 T HA 0.476 4.825 4.350 -0.001 0.000 0.295 298 T C 0.748 175.355 174.700 -0.155 0.000 1.075 298 T CA -0.612 61.394 62.100 -0.156 0.000 1.005 298 T CB 0.848 69.684 68.868 -0.054 0.000 1.136 298 T HN 0.430 nan 8.240 nan 0.000 0.498 299 H N 0.839 119.904 119.070 -0.009 0.000 2.293 299 H HA -0.003 4.552 4.556 -0.001 0.000 0.300 299 H C 2.342 177.663 175.328 -0.012 0.000 1.082 299 H CA 1.785 57.827 56.048 -0.010 0.000 1.308 299 H CB 0.006 29.763 29.762 -0.008 0.000 1.375 299 H HN 0.574 nan 8.280 nan 0.000 0.495 300 R N -0.017 120.554 120.500 0.118 0.000 2.083 300 R HA -0.109 4.231 4.340 -0.001 0.000 0.237 300 R C 2.476 178.790 176.300 0.022 0.000 1.137 300 R CA 1.916 58.049 56.100 0.056 0.000 0.951 300 R CB -0.258 30.067 30.300 0.040 0.000 0.851 300 R HN 0.280 nan 8.270 nan 0.000 0.434 301 T N 0.623 115.180 114.554 0.005 0.000 2.701 301 T HA -0.072 4.277 4.350 -0.001 0.000 0.263 301 T C 1.817 176.506 174.700 -0.018 0.000 1.040 301 T CA 0.837 62.928 62.100 -0.014 0.000 1.147 301 T CB -0.083 68.771 68.868 -0.025 0.000 0.865 301 T HN 0.145 nan 8.240 nan 0.000 0.426 302 R N 1.557 122.044 120.500 -0.022 0.000 2.105 302 R HA 0.022 4.362 4.340 -0.001 0.000 0.239 302 R C 2.204 178.500 176.300 -0.008 0.000 1.135 302 R CA 0.899 56.984 56.100 -0.024 0.000 0.967 302 R CB -0.770 29.509 30.300 -0.035 0.000 0.861 302 R HN 0.452 nan 8.270 nan 0.000 0.442 303 N N -0.194 118.511 118.700 0.009 0.000 2.216 303 N HA -0.076 4.664 4.740 -0.001 0.000 0.183 303 N C 1.521 177.030 175.510 -0.001 0.000 1.017 303 N CA 1.474 54.530 53.050 0.010 0.000 0.861 303 N CB -0.090 38.411 38.487 0.023 0.000 0.986 303 N HN 0.189 nan 8.380 nan 0.000 0.428 304 T N 1.862 116.413 114.554 -0.005 0.000 2.708 304 T HA -0.089 4.261 4.350 -0.001 0.000 0.266 304 T C 2.144 176.831 174.700 -0.021 0.000 1.037 304 T CA 1.107 63.199 62.100 -0.014 0.000 1.146 304 T CB -0.155 68.703 68.868 -0.017 0.000 0.865 304 T HN 0.197 nan 8.240 nan 0.000 0.435 305 M N 1.052 120.637 119.600 -0.025 0.000 2.106 305 M HA -0.144 4.336 4.480 -0.001 0.000 0.259 305 M C 2.737 179.025 176.300 -0.020 0.000 1.068 305 M CA 1.309 56.591 55.300 -0.030 0.000 1.100 305 M CB -0.530 32.050 32.600 -0.033 0.000 1.351 305 M HN 0.204 nan 8.290 nan 0.000 0.404 306 S N 0.687 116.378 115.700 -0.014 0.000 2.353 306 S HA -0.172 4.298 4.470 -0.001 0.000 0.222 306 S C 1.725 176.320 174.600 -0.008 0.000 1.035 306 S CA 1.580 59.774 58.200 -0.009 0.000 1.025 306 S CB -0.314 62.882 63.200 -0.006 0.000 0.902 306 S HN 0.405 nan 8.310 nan 0.000 0.440 307 L N 1.113 122.331 121.223 -0.009 0.000 2.201 307 L HA 0.143 4.483 4.340 -0.001 0.000 0.212 307 L C 1.943 178.807 176.870 -0.010 0.000 1.105 307 L CA 1.341 56.176 54.840 -0.008 0.000 0.775 307 L CB -0.618 41.436 42.059 -0.009 0.000 0.913 307 L HN 0.408 nan 8.230 nan 0.000 0.440 308 L N -0.303 120.910 121.223 -0.016 0.000 2.131 308 L HA 0.110 4.450 4.340 -0.001 0.000 0.206 308 L C 2.463 179.326 176.870 -0.011 0.000 1.087 308 L CA 1.874 56.701 54.840 -0.022 0.000 0.767 308 L CB -1.110 40.924 42.059 -0.041 0.000 0.917 308 L HN 0.230 nan 8.230 nan 0.000 0.441 309 A N -0.346 122.472 122.820 -0.005 0.000 1.898 309 A HA -0.056 4.264 4.320 -0.001 0.000 0.216 309 A C 2.445 180.038 177.584 0.015 0.000 1.181 309 A CA 1.713 53.757 52.037 0.012 0.000 0.620 309 A CB -1.102 17.907 19.000 0.015 0.000 0.819 309 A HN 0.544 nan 8.150 nan 0.000 0.442 310 A N 0.360 123.185 122.820 0.007 0.000 1.877 310 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 310 A C 1.936 179.525 177.584 0.009 0.000 1.186 310 A CA 1.805 53.847 52.037 0.008 0.000 0.620 310 A CB -0.654 18.348 19.000 0.002 0.000 0.822 310 A HN 0.526 nan 8.150 nan 0.000 0.443 311 N N 0.612 119.315 118.700 0.004 0.000 2.166 311 N HA -0.127 4.613 4.740 -0.001 0.000 0.186 311 N C 1.418 176.934 175.510 0.010 0.000 1.019 311 N CA 1.260 54.312 53.050 0.004 0.000 0.856 311 N CB -0.551 37.935 38.487 -0.002 0.000 0.993 311 N HN 0.458 nan 8.380 nan 0.000 0.426 312 N N 1.064 119.772 118.700 0.014 0.000 2.084 312 N HA -0.112 4.628 4.740 -0.001 0.000 0.190 312 N C 1.806 177.334 175.510 0.031 0.000 1.030 312 N CA 0.458 53.523 53.050 0.025 0.000 0.849 312 N CB -0.583 37.926 38.487 0.036 0.000 1.012 312 N HN 0.163 nan 8.380 nan 0.000 0.423 313 L N 1.341 122.583 121.223 0.032 0.000 1.989 313 L HA -0.076 4.263 4.340 -0.001 0.000 0.211 313 L C 2.125 179.013 176.870 0.030 0.000 1.071 313 L CA 1.358 56.220 54.840 0.037 0.000 0.749 313 L CB -0.747 41.334 42.059 0.038 0.000 0.890 313 L HN 0.137 nan 8.230 nan 0.000 0.431 314 L N -0.771 120.465 121.223 0.021 0.000 2.013 314 L HA -0.263 4.076 4.340 -0.001 0.000 0.212 314 L C 2.672 179.549 176.870 0.012 0.000 1.073 314 L CA 1.430 56.279 54.840 0.014 0.000 0.753 314 L CB -1.002 41.062 42.059 0.008 0.000 0.890 314 L HN 0.421 nan 8.230 nan 0.000 0.432 315 A N 0.202 123.030 122.820 0.014 0.000 1.902 315 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 315 A C 2.405 179.999 177.584 0.016 0.000 1.181 315 A CA 1.791 53.835 52.037 0.013 0.000 0.623 315 A CB -1.286 17.722 19.000 0.013 0.000 0.818 315 A HN 0.463 nan 8.150 nan 0.000 0.443 316 G N -0.166 108.648 108.800 0.023 0.000 2.421 316 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.216 316 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.216 316 G C 1.572 176.488 174.900 0.027 0.000 1.171 316 G CA 1.074 46.190 45.100 0.028 0.000 0.775 316 G HN 0.432 nan 8.290 nan 0.000 0.543 317 L N -0.359 120.879 121.223 0.025 0.000 2.017 317 L HA -0.033 4.307 4.340 -0.001 0.000 0.208 317 L C 3.016 179.884 176.870 -0.003 0.000 1.073 317 L CA 1.144 55.993 54.840 0.015 0.000 0.745 317 L CB -0.264 41.800 42.059 0.008 0.000 0.894 317 L HN 0.116 nan 8.230 nan 0.000 0.432 318 R N -0.010 120.488 120.500 -0.003 0.000 2.307 318 R HA 0.066 4.405 4.340 -0.001 0.000 0.199 318 R C 1.063 177.362 176.300 -0.002 0.000 1.000 318 R CA 0.577 56.672 56.100 -0.008 0.000 1.023 318 R CB -0.079 30.217 30.300 -0.006 0.000 0.908 318 R HN 0.475 nan 8.270 nan 0.000 0.473 319 G N 1.658 110.461 108.800 0.005 0.000 2.225 319 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.264 319 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.264 319 G C -0.438 174.467 174.900 0.007 0.000 1.060 319 G CA 0.091 45.196 45.100 0.008 0.000 0.833 319 G HN 0.412 nan 8.290 nan 0.000 0.498 320 E N 0.286 120.490 120.200 0.008 0.000 2.264 320 E HA 0.548 4.897 4.350 -0.001 0.000 0.260 320 E C -2.407 174.199 176.600 0.010 0.000 0.961 320 E CA -2.289 54.115 56.400 0.007 0.000 0.834 320 E CB 1.592 31.294 29.700 0.005 0.000 1.230 320 E HN 0.164 nan 8.360 nan 0.000 0.412 321 P HA 0.026 nan 4.420 nan 0.000 0.271 321 P C -0.769 176.538 177.300 0.013 0.000 1.220 321 P CA 0.399 63.506 63.100 0.012 0.000 0.768 321 P CB 0.501 32.207 31.700 0.009 0.000 0.848 322 M N 4.826 124.437 119.600 0.019 0.000 2.274 322 M HA 0.183 4.662 4.480 -0.001 0.000 0.344 322 M C -1.036 175.272 176.300 0.014 0.000 1.161 322 M CA -1.760 53.553 55.300 0.021 0.000 1.126 322 M CB 0.578 33.199 32.600 0.035 0.000 1.522 322 M HN 0.238 nan 8.290 nan 0.000 0.461 323 P HA -0.110 nan 4.420 nan 0.000 0.215 323 P C -0.353 176.938 177.300 -0.015 0.000 1.157 323 P CA 1.118 64.213 63.100 -0.008 0.000 0.874 323 P CB 0.180 31.870 31.700 -0.016 0.000 0.790 324 S N -1.515 114.177 115.700 -0.014 0.000 2.381 324 S HA 0.338 4.807 4.470 -0.001 0.000 0.193 324 S C -0.708 173.943 174.600 0.085 0.000 1.287 324 S CA -0.880 57.309 58.200 -0.020 0.000 1.199 324 S CB 0.446 63.551 63.200 -0.158 0.000 1.214 324 S HN -0.006 nan 8.310 nan 0.000 0.444 325 E N 1.950 122.227 120.200 0.128 0.000 2.349 325 E HA 0.533 4.882 4.350 -0.001 0.000 0.265 325 E C -0.850 175.908 176.600 0.262 0.000 1.064 325 E CA -0.846 55.654 56.400 0.167 0.000 0.886 325 E CB 0.821 30.572 29.700 0.086 0.000 1.036 325 E HN 0.637 nan 8.360 nan 0.000 0.413 326 L N 3.120 124.434 121.223 0.151 0.000 2.322 326 L HA 0.356 4.695 4.340 -0.001 0.000 0.279 326 L C -0.359 176.480 176.870 -0.052 0.000 1.036 326 L CA -0.427 54.373 54.840 -0.066 0.000 0.807 326 L CB 1.056 42.867 42.059 -0.415 0.000 1.226 326 L HN 0.410 nan 8.230 nan 0.000 0.433 327 K N 0.000 120.363 120.400 -0.062 0.000 2.780 327 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 327 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 327 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543