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 3rla_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDNSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.680 176.600 0.134 0.000 0.988 6 K CA 0.000 56.330 56.287 0.071 0.000 0.838 6 K CB 0.000 32.584 32.500 0.140 0.000 1.064 7 P HA 0.547 nan 4.420 nan 0.000 0.284 7 P C -0.832 176.562 177.300 0.156 0.000 1.292 7 P CA -0.557 62.625 63.100 0.136 0.000 0.800 7 P CB 0.805 32.548 31.700 0.071 0.000 1.188 8 I N -0.851 119.756 120.570 0.062 0.000 2.608 8 I HA 0.437 4.601 4.170 -0.009 0.000 0.295 8 I C -0.098 175.995 176.117 -0.040 0.000 1.049 8 I CA -0.730 60.549 61.300 -0.035 0.000 1.063 8 I CB 2.468 40.284 38.000 -0.307 0.000 1.248 8 I HN 0.337 nan 8.210 nan 0.000 0.424 9 E N 5.034 125.219 120.200 -0.024 0.000 2.244 9 E HA 0.507 4.851 4.350 -0.009 0.000 0.260 9 E C -1.563 175.025 176.600 -0.019 0.000 0.884 9 E CA -0.692 55.702 56.400 -0.009 0.000 0.777 9 E CB 1.569 31.279 29.700 0.017 0.000 1.197 9 E HN 0.403 nan 8.360 nan 0.000 0.416 10 I N 5.263 125.825 120.570 -0.014 0.000 2.395 10 I HA 0.277 4.442 4.170 -0.009 0.000 0.289 10 I C -0.292 175.842 176.117 0.028 0.000 1.023 10 I CA -0.014 61.282 61.300 -0.006 0.000 1.350 10 I CB 1.013 39.004 38.000 -0.015 0.000 1.409 10 I HN 0.508 nan 8.210 nan 0.000 0.507 11 I N 5.391 125.970 120.570 0.016 0.000 2.447 11 I HA 0.476 4.641 4.170 -0.009 0.000 0.287 11 I C 0.505 176.654 176.117 0.053 0.000 1.023 11 I CA -0.522 60.791 61.300 0.021 0.000 1.083 11 I CB 1.757 39.724 38.000 -0.056 0.000 1.245 11 I HN 0.648 nan 8.210 nan 0.000 0.434 12 G N 4.113 112.957 108.800 0.073 0.000 2.415 12 G HA2 0.603 4.558 3.960 -0.009 0.000 0.269 12 G HA3 0.603 4.558 3.960 -0.009 0.000 0.269 12 G C -0.334 174.648 174.900 0.136 0.000 1.209 12 G CA -0.387 44.766 45.100 0.089 0.000 0.835 12 G HN 0.766 nan 8.290 nan 0.000 0.534 13 A N 3.786 126.727 122.820 0.202 0.000 3.159 13 A HA 0.611 4.925 4.320 -0.009 0.000 0.330 13 A C -2.199 175.626 177.584 0.401 0.000 1.032 13 A CA -1.186 51.070 52.037 0.365 0.000 0.841 13 A CB 1.258 20.426 19.000 0.279 0.000 1.093 13 A HN 0.466 nan 8.150 nan 0.000 0.478 14 P HA 0.188 nan 4.420 nan 0.000 0.230 14 P C -0.859 176.717 177.300 0.460 0.000 1.791 14 P CA 0.256 63.563 63.100 0.345 0.000 1.020 14 P CB -0.560 31.284 31.700 0.239 0.000 1.977 15 F N 1.797 121.819 119.950 0.120 0.000 2.522 15 F HA 0.470 4.991 4.527 -0.009 0.000 0.324 15 F C 0.645 176.411 175.800 -0.056 0.000 1.077 15 F CA -0.600 57.342 58.000 -0.098 0.000 0.944 15 F CB 2.213 40.926 39.000 -0.479 0.000 1.175 15 F HN 0.039 nan 8.300 nan 0.000 0.468 16 S N 2.085 117.366 115.700 -0.698 0.000 2.998 16 S HA 0.187 4.652 4.470 -0.009 0.000 0.256 16 S C 0.486 174.689 174.600 -0.663 0.000 0.970 16 S CA -0.523 57.370 58.200 -0.511 0.000 1.238 16 S CB -0.059 62.996 63.200 -0.242 0.000 1.170 16 S HN 0.528 nan 8.310 nan 0.000 0.663 17 K N 1.881 121.537 120.400 -1.240 0.000 2.525 17 K HA 0.211 4.526 4.320 -0.009 0.000 0.192 17 K C 1.507 177.905 176.600 -0.338 0.000 1.029 17 K CA 0.730 56.603 56.287 -0.691 0.000 1.029 17 K CB -0.573 31.570 32.500 -0.595 0.000 0.814 17 K HN 0.578 nan 8.250 nan 0.000 0.503 18 G N 1.385 110.012 108.800 -0.288 0.000 2.985 18 G HA2 -0.078 3.876 3.960 -0.009 0.000 0.209 18 G HA3 -0.078 3.876 3.960 -0.009 0.000 0.209 18 G C 0.234 175.042 174.900 -0.153 0.000 1.165 18 G CA 0.019 45.094 45.100 -0.042 0.000 0.776 18 G HN 0.408 nan 8.290 nan 0.000 0.541 19 Q N -1.698 117.939 119.800 -0.271 0.000 2.647 19 Q HA 0.276 4.611 4.340 -0.009 0.000 0.283 19 Q C -2.714 173.148 176.000 -0.230 0.000 0.943 19 Q CA -1.496 54.084 55.803 -0.372 0.000 0.813 19 Q CB 1.450 29.735 28.738 -0.754 0.000 1.477 19 Q HN -0.028 nan 8.270 nan 0.000 0.393 20 P HA -0.150 nan 4.420 nan 0.000 0.215 20 P C -0.316 176.921 177.300 -0.105 0.000 1.157 20 P CA 1.017 64.052 63.100 -0.109 0.000 0.863 20 P CB 0.120 31.778 31.700 -0.070 0.000 0.787 21 R N 1.291 121.725 120.500 -0.110 0.000 2.507 21 R HA 0.277 4.612 4.340 -0.009 0.000 0.341 21 R C 1.221 177.469 176.300 -0.087 0.000 0.960 21 R CA 0.005 56.056 56.100 -0.082 0.000 1.032 21 R CB -0.525 29.735 30.300 -0.068 0.000 0.933 21 R HN 0.175 nan 8.270 nan 0.000 0.418 22 G N 0.674 109.433 108.800 -0.069 0.000 2.651 22 G HA2 0.390 4.345 3.960 -0.009 0.000 0.260 22 G HA3 0.390 4.345 3.960 -0.009 0.000 0.260 22 G C 0.912 175.787 174.900 -0.042 0.000 1.216 22 G CA 0.062 45.123 45.100 -0.065 0.000 0.913 22 G HN 0.653 nan 8.290 nan 0.000 0.535 23 G N -2.071 106.711 108.800 -0.030 0.000 2.436 23 G HA2 -0.216 3.739 3.960 -0.009 0.000 0.204 23 G HA3 -0.216 3.739 3.960 -0.009 0.000 0.204 23 G C 1.474 176.374 174.900 0.001 0.000 1.026 23 G CA 0.838 45.932 45.100 -0.010 0.000 0.658 23 G HN 1.688 nan 8.290 nan 0.000 0.499 24 V N 1.151 121.060 119.914 -0.008 0.000 2.594 24 V HA -0.041 4.074 4.120 -0.009 0.000 0.253 24 V C 2.554 178.670 176.094 0.037 0.000 1.069 24 V CA 2.570 64.877 62.300 0.013 0.000 1.082 24 V CB -0.634 31.191 31.823 0.003 0.000 0.680 24 V HN 0.716 nan 8.190 nan 0.000 0.469 25 E N 1.992 122.210 120.200 0.029 0.000 2.401 25 E HA -0.246 4.098 4.350 -0.009 0.000 0.199 25 E C 1.627 178.274 176.600 0.077 0.000 1.023 25 E CA 1.323 57.769 56.400 0.076 0.000 0.859 25 E CB -0.359 29.383 29.700 0.070 0.000 0.780 25 E HN 0.701 nan 8.360 nan 0.000 0.523 26 K N 0.507 120.938 120.400 0.050 0.000 2.404 26 K HA 0.155 4.470 4.320 -0.009 0.000 0.194 26 K C 1.817 178.444 176.600 0.045 0.000 1.023 26 K CA 0.324 56.638 56.287 0.044 0.000 1.094 26 K CB 0.434 32.953 32.500 0.030 0.000 0.841 26 K HN 0.219 nan 8.250 nan 0.000 0.523 27 G N 3.226 112.057 108.800 0.053 0.000 2.480 27 G HA2 -0.196 3.758 3.960 -0.009 0.000 0.216 27 G HA3 -0.196 3.758 3.960 -0.009 0.000 0.216 27 G C -0.755 174.174 174.900 0.048 0.000 1.200 27 G CA 0.573 45.703 45.100 0.050 0.000 0.782 27 G HN 0.195 nan 8.290 nan 0.000 0.554 28 P HA -0.120 nan 4.420 nan 0.000 0.216 28 P C 2.014 179.336 177.300 0.037 0.000 1.150 28 P CA 2.145 65.276 63.100 0.050 0.000 0.843 28 P CB -0.173 31.567 31.700 0.068 0.000 0.787 29 A N 0.830 123.672 122.820 0.037 0.000 1.858 29 A HA -0.062 4.253 4.320 -0.009 0.000 0.216 29 A C 2.575 180.171 177.584 0.021 0.000 1.190 29 A CA 2.397 54.450 52.037 0.027 0.000 0.617 29 A CB -1.650 17.367 19.000 0.028 0.000 0.827 29 A HN 0.215 nan 8.150 nan 0.000 0.443 30 A N -0.110 122.724 122.820 0.023 0.000 1.884 30 A HA -0.181 4.134 4.320 -0.009 0.000 0.219 30 A C 2.203 179.796 177.584 0.016 0.000 1.197 30 A CA 1.854 53.903 52.037 0.019 0.000 0.637 30 A CB -0.861 18.152 19.000 0.023 0.000 0.827 30 A HN 0.507 nan 8.150 nan 0.000 0.450 31 L N -1.474 119.760 121.223 0.017 0.000 2.083 31 L HA -0.188 4.147 4.340 -0.009 0.000 0.209 31 L C 2.898 179.772 176.870 0.006 0.000 1.083 31 L CA 1.484 56.330 54.840 0.011 0.000 0.752 31 L CB -0.494 41.572 42.059 0.011 0.000 0.899 31 L HN 0.363 nan 8.230 nan 0.000 0.433 32 R N 0.161 120.666 120.500 0.008 0.000 2.075 32 R HA -0.165 4.170 4.340 -0.009 0.000 0.232 32 R C 2.325 178.626 176.300 0.001 0.000 1.126 32 R CA 1.191 57.292 56.100 0.003 0.000 0.963 32 R CB -0.205 30.098 30.300 0.005 0.000 0.858 32 R HN 0.219 nan 8.270 nan 0.000 0.435 33 K N 0.508 120.910 120.400 0.005 0.000 2.209 33 K HA -0.074 4.240 4.320 -0.009 0.000 0.204 33 K C 1.503 178.105 176.600 0.003 0.000 1.048 33 K CA 1.215 57.504 56.287 0.004 0.000 0.940 33 K CB 0.050 32.553 32.500 0.006 0.000 0.729 33 K HN 0.138 nan 8.250 nan 0.000 0.451 34 A N 0.088 122.910 122.820 0.004 0.000 2.259 34 A HA 0.197 4.512 4.320 -0.009 0.000 0.208 34 A C 1.015 178.600 177.584 0.001 0.000 1.201 34 A CA 0.653 52.693 52.037 0.004 0.000 0.824 34 A CB -0.414 18.590 19.000 0.007 0.000 0.838 34 A HN 0.456 nan 8.150 nan 0.000 0.485 35 G N -1.083 107.716 108.800 -0.002 0.000 2.182 35 G HA2 -0.236 3.719 3.960 -0.009 0.000 0.248 35 G HA3 -0.236 3.719 3.960 -0.009 0.000 0.248 35 G C 0.637 175.530 174.900 -0.012 0.000 1.042 35 G CA 0.482 45.579 45.100 -0.006 0.000 0.775 35 G HN 0.862 nan 8.290 nan 0.000 0.501 36 L N 0.201 121.415 121.223 -0.014 0.000 1.970 36 L HA 0.001 4.336 4.340 -0.009 0.000 0.212 36 L C 2.786 179.633 176.870 -0.039 0.000 1.071 36 L CA 2.950 57.776 54.840 -0.024 0.000 0.751 36 L CB -0.806 41.241 42.059 -0.021 0.000 0.889 36 L HN 0.321 nan 8.230 nan 0.000 0.432 37 V N -0.377 119.514 119.914 -0.038 0.000 2.358 37 V HA -0.251 3.864 4.120 -0.009 0.000 0.246 37 V C 2.576 178.644 176.094 -0.044 0.000 1.047 37 V CA 1.750 64.020 62.300 -0.051 0.000 1.035 37 V CB -0.692 31.108 31.823 -0.039 0.000 0.658 37 V HN 0.435 nan 8.190 nan 0.000 0.452 38 E N 0.388 120.570 120.200 -0.029 0.000 2.097 38 E HA -0.217 4.128 4.350 -0.009 0.000 0.196 38 E C 2.252 178.838 176.600 -0.023 0.000 1.000 38 E CA 1.402 57.789 56.400 -0.021 0.000 0.804 38 E CB -0.224 29.468 29.700 -0.013 0.000 0.740 38 E HN 0.546 nan 8.360 nan 0.000 0.454 39 K N -0.116 120.269 120.400 -0.025 0.000 2.228 39 K HA 0.011 4.326 4.320 -0.009 0.000 0.202 39 K C 2.134 178.712 176.600 -0.037 0.000 1.051 39 K CA 0.475 56.748 56.287 -0.023 0.000 0.960 39 K CB 0.008 32.497 32.500 -0.018 0.000 0.743 39 K HN 0.156 nan 8.250 nan 0.000 0.458 40 L N 1.278 122.463 121.223 -0.065 0.000 2.093 40 L HA -0.170 4.165 4.340 -0.009 0.000 0.208 40 L C 2.203 179.025 176.870 -0.079 0.000 1.085 40 L CA 1.303 56.076 54.840 -0.112 0.000 0.755 40 L CB -0.217 41.725 42.059 -0.194 0.000 0.904 40 L HN 0.132 nan 8.230 nan 0.000 0.435 41 K N 0.197 120.565 120.400 -0.053 0.000 2.063 41 K HA -0.221 4.094 4.320 -0.009 0.000 0.208 41 K C 1.617 178.215 176.600 -0.003 0.000 1.048 41 K CA 1.490 57.761 56.287 -0.026 0.000 0.928 41 K CB -0.152 32.336 32.500 -0.020 0.000 0.713 41 K HN 0.369 nan 8.250 nan 0.000 0.442 42 E N 0.795 120.993 120.200 -0.003 0.000 2.533 42 E HA -0.076 4.269 4.350 -0.009 0.000 0.201 42 E C 0.706 177.321 176.600 0.024 0.000 1.097 42 E CA 0.585 56.991 56.400 0.011 0.000 0.887 42 E CB -0.078 29.627 29.700 0.008 0.000 0.855 42 E HN 0.412 nan 8.360 nan 0.000 0.540 43 T N -1.909 112.667 114.554 0.037 0.000 2.893 43 T HA 0.113 4.457 4.350 -0.009 0.000 0.281 43 T C 1.052 175.815 174.700 0.106 0.000 1.027 43 T CA -0.676 61.471 62.100 0.078 0.000 0.953 43 T CB 0.919 69.856 68.868 0.115 0.000 1.434 43 T HN 0.106 nan 8.240 nan 0.000 0.597 44 E N -1.056 119.236 120.200 0.153 0.000 2.502 44 E HA 0.108 4.453 4.350 -0.009 0.000 0.194 44 E C -0.695 175.908 176.600 0.005 0.000 1.062 44 E CA -0.117 56.318 56.400 0.058 0.000 0.867 44 E CB -0.397 29.308 29.700 0.008 0.000 0.888 44 E HN 0.570 nan 8.360 nan 0.000 0.510 45 Y N 1.012 121.315 120.300 0.005 0.000 2.419 45 Y HA 0.325 4.869 4.550 -0.010 0.000 0.328 45 Y C 0.315 176.184 175.900 -0.052 0.000 1.162 45 Y CA -1.406 56.684 58.100 -0.016 0.000 1.174 45 Y CB 0.911 39.334 38.460 -0.062 0.000 1.228 45 Y HN -0.105 nan 8.280 nan 0.000 0.473 46 N N 0.752 119.524 118.700 0.120 0.000 2.455 46 N HA 0.435 5.170 4.740 -0.009 0.000 0.280 46 N C -1.375 174.150 175.510 0.026 0.000 1.055 46 N CA -0.251 52.827 53.050 0.047 0.000 0.961 46 N CB 1.448 39.953 38.487 0.031 0.000 1.121 46 N HN 0.262 nan 8.380 nan 0.000 0.476 47 V N 2.535 122.441 119.914 -0.014 0.000 2.540 47 V HA 0.497 4.612 4.120 -0.009 0.000 0.302 47 V C 0.071 176.146 176.094 -0.032 0.000 1.035 47 V CA -0.798 61.469 62.300 -0.055 0.000 0.873 47 V CB 1.878 33.646 31.823 -0.092 0.000 0.992 47 V HN 0.518 nan 8.190 nan 0.000 0.428 48 R N 2.213 122.697 120.500 -0.026 0.000 2.621 48 R HA 0.424 4.758 4.340 -0.009 0.000 0.292 48 R C -1.526 174.776 176.300 0.004 0.000 0.969 48 R CA -0.653 55.445 56.100 -0.004 0.000 0.887 48 R CB 1.757 32.067 30.300 0.017 0.000 1.180 48 R HN 0.738 nan 8.270 nan 0.000 0.450 49 D N 2.271 122.674 120.400 0.006 0.000 2.428 49 D HA 0.041 4.675 4.640 -0.009 0.000 0.221 49 D C 0.685 177.012 176.300 0.045 0.000 1.123 49 D CA 0.014 54.024 54.000 0.017 0.000 0.869 49 D CB 0.692 41.489 40.800 -0.005 0.000 1.032 49 D HN 0.608 nan 8.370 nan 0.000 0.506 50 H N 3.632 122.687 119.070 -0.025 0.000 2.491 50 H HA 0.050 4.600 4.556 -0.009 0.000 0.290 50 H C 0.889 176.199 175.328 -0.030 0.000 1.050 50 H CA 1.449 57.483 56.048 -0.024 0.000 1.309 50 H CB 0.437 30.187 29.762 -0.020 0.000 1.392 50 H HN 0.667 nan 8.280 nan 0.000 0.554 51 G N 0.643 109.478 108.800 0.058 0.000 2.582 51 G HA2 -0.211 3.743 3.960 -0.009 0.000 0.222 51 G HA3 -0.211 3.743 3.960 -0.009 0.000 0.222 51 G C -1.461 173.469 174.900 0.051 0.000 1.311 51 G CA -0.146 44.957 45.100 0.005 0.000 0.915 51 G HN 0.382 nan 8.290 nan 0.000 0.528 52 D N 0.253 120.654 120.400 0.003 0.000 2.193 52 D HA 0.595 5.229 4.640 -0.009 0.000 0.244 52 D C 0.814 177.063 176.300 -0.086 0.000 1.064 52 D CA -0.365 53.629 54.000 -0.010 0.000 0.845 52 D CB 1.239 42.036 40.800 -0.005 0.000 1.148 52 D HN 0.519 nan 8.370 nan 0.000 0.464 53 L N 1.569 122.690 121.223 -0.170 0.000 2.426 53 L HA 0.405 4.739 4.340 -0.009 0.000 0.271 53 L C 0.435 176.930 176.870 -0.624 0.000 1.169 53 L CA -0.647 53.946 54.840 -0.412 0.000 0.836 53 L CB 0.813 42.499 42.059 -0.622 0.000 1.112 53 L HN 0.392 nan 8.230 nan 0.000 0.465 54 A N 4.441 126.961 122.820 -0.501 0.000 2.294 54 A HA 0.595 4.910 4.320 -0.009 0.000 0.316 54 A C -0.689 176.652 177.584 -0.405 0.000 1.359 54 A CA -0.370 51.457 52.037 -0.351 0.000 0.956 54 A CB -0.184 18.716 19.000 -0.166 0.000 1.155 54 A HN 0.456 nan 8.150 nan 0.000 0.544 55 F N 1.312 121.284 119.950 0.035 0.000 2.408 55 F HA 0.665 5.186 4.527 -0.009 0.000 0.325 55 F C 0.454 176.285 175.800 0.052 0.000 1.082 55 F CA -0.791 57.231 58.000 0.037 0.000 1.032 55 F CB 1.769 40.833 39.000 0.106 0.000 1.259 55 F HN 0.338 nan 8.300 nan 0.000 0.503 56 V N 1.062 121.127 119.914 0.252 0.000 2.888 56 V HA 0.401 4.515 4.120 -0.009 0.000 0.309 56 V C -1.350 174.833 176.094 0.148 0.000 1.114 56 V CA -0.791 61.600 62.300 0.152 0.000 0.940 56 V CB 2.082 33.954 31.823 0.081 0.000 1.021 56 V HN 0.706 nan 8.190 nan 0.000 0.426 57 D N 3.460 123.930 120.400 0.117 0.000 2.414 57 D HA 0.316 4.950 4.640 -0.009 0.000 0.242 57 D C -0.293 176.050 176.300 0.073 0.000 1.129 57 D CA 0.325 54.384 54.000 0.098 0.000 0.885 57 D CB 1.401 42.244 40.800 0.071 0.000 1.198 57 D HN 0.356 nan 8.370 nan 0.000 0.437 58 V N 4.830 124.785 119.914 0.068 0.000 2.385 58 V HA 0.240 4.355 4.120 -0.009 0.000 0.269 58 V C -1.811 174.310 176.094 0.044 0.000 1.043 58 V CA -1.514 60.815 62.300 0.049 0.000 0.906 58 V CB 0.949 32.797 31.823 0.042 0.000 0.995 58 V HN 0.548 nan 8.190 nan 0.000 0.467 59 P HA -0.010 nan 4.420 nan 0.000 0.262 59 P C 0.201 177.522 177.300 0.035 0.000 1.182 59 P CA 0.286 63.406 63.100 0.033 0.000 0.761 59 P CB 0.165 31.882 31.700 0.028 0.000 0.795 60 N N 1.055 119.776 118.700 0.035 0.000 2.725 60 N HA -0.200 4.535 4.740 -0.009 0.000 0.251 60 N C -0.368 175.170 175.510 0.047 0.000 1.031 60 N CA 0.675 53.748 53.050 0.038 0.000 0.720 60 N CB -1.481 37.027 38.487 0.035 0.000 0.930 60 N HN 0.423 nan 8.380 nan 0.000 0.543 61 D N 0.192 120.622 120.400 0.051 0.000 2.597 61 D HA 0.071 4.705 4.640 -0.009 0.000 0.228 61 D C -0.533 175.812 176.300 0.075 0.000 1.120 61 D CA 0.186 54.224 54.000 0.063 0.000 1.083 61 D CB -0.446 40.392 40.800 0.064 0.000 1.116 61 D HN 0.292 nan 8.370 nan 0.000 0.487 62 S N 2.738 118.485 115.700 0.080 0.000 2.549 62 S HA 0.146 4.611 4.470 -0.009 0.000 0.286 62 S C -2.137 172.540 174.600 0.127 0.000 1.314 62 S CA -1.002 57.252 58.200 0.090 0.000 1.062 62 S CB 0.715 63.967 63.200 0.087 0.000 0.865 62 S HN 0.366 nan 8.310 nan 0.000 0.498 63 P HA 0.067 nan 4.420 nan 0.000 0.264 63 P C -0.695 176.727 177.300 0.203 0.000 1.193 63 P CA -0.104 63.081 63.100 0.142 0.000 0.763 63 P CB 0.141 31.892 31.700 0.085 0.000 0.810 64 F N 4.882 124.884 119.950 0.087 0.000 2.377 64 F HA 0.155 4.677 4.527 -0.009 0.000 0.360 64 F C 1.345 177.192 175.800 0.079 0.000 1.147 64 F CA 0.285 58.340 58.000 0.093 0.000 1.170 64 F CB -0.320 38.758 39.000 0.130 0.000 1.339 64 F HN 0.528 nan 8.300 nan 0.000 0.552 65 Q N 3.145 122.764 119.800 -0.303 0.000 2.027 65 Q HA -0.366 3.969 4.340 -0.009 0.000 0.183 65 Q C 0.970 176.893 176.000 -0.129 0.000 2.910 65 Q CA 2.479 58.095 55.803 -0.312 0.000 0.257 65 Q CB -1.464 26.948 28.738 -0.544 0.000 0.393 65 Q HN 0.776 nan 8.270 nan 0.000 0.385 66 I N -0.345 120.174 120.570 -0.085 0.000 4.916 66 I HA 0.132 4.297 4.170 -0.009 0.000 0.335 66 I C -0.110 176.033 176.117 0.044 0.000 1.274 66 I CA 0.112 61.403 61.300 -0.015 0.000 1.365 66 I CB 1.500 39.485 38.000 -0.024 0.000 1.395 66 I HN 0.048 nan 8.210 nan 0.000 0.485 67 V N 4.110 124.080 119.914 0.093 0.000 2.450 67 V HA 0.055 4.170 4.120 -0.009 0.000 0.281 67 V C 0.056 176.255 176.094 0.174 0.000 1.019 67 V CA 0.234 62.634 62.300 0.167 0.000 1.062 67 V CB 0.028 32.023 31.823 0.287 0.000 0.979 67 V HN 0.191 nan 8.190 nan 0.000 0.477 68 K N 4.424 124.903 120.400 0.132 0.000 2.118 68 K HA 0.364 4.678 4.320 -0.009 0.000 0.267 68 K C 0.555 177.230 176.600 0.124 0.000 0.991 68 K CA -0.640 55.713 56.287 0.109 0.000 0.916 68 K CB 0.386 32.923 32.500 0.062 0.000 1.041 68 K HN 0.650 nan 8.250 nan 0.000 0.455 69 N N 0.821 119.588 118.700 0.111 0.000 2.725 69 N HA -0.136 4.598 4.740 -0.009 0.000 0.251 69 N C -2.287 173.322 175.510 0.165 0.000 1.031 69 N CA 0.252 53.370 53.050 0.113 0.000 0.720 69 N CB -1.232 37.298 38.487 0.072 0.000 0.930 69 N HN 0.482 nan 8.380 nan 0.000 0.543 70 P HA -0.150 nan 4.420 nan 0.000 0.214 70 P C 1.425 178.781 177.300 0.094 0.000 1.163 70 P CA 1.479 64.734 63.100 0.259 0.000 0.883 70 P CB 0.153 32.012 31.700 0.266 0.000 0.788 71 R N -0.792 119.730 120.500 0.038 0.000 2.115 71 R HA 0.005 4.340 4.340 -0.009 0.000 0.230 71 R C 2.432 178.710 176.300 -0.037 0.000 1.111 71 R CA 1.351 57.424 56.100 -0.044 0.000 0.976 71 R CB -0.901 29.397 30.300 -0.004 0.000 0.870 71 R HN 0.160 nan 8.270 nan 0.000 0.445 72 S N 0.419 116.152 115.700 0.055 0.000 2.355 72 S HA -0.092 4.373 4.470 -0.009 0.000 0.222 72 S C 2.123 176.790 174.600 0.112 0.000 1.031 72 S CA 1.231 59.502 58.200 0.119 0.000 0.993 72 S CB -0.100 63.223 63.200 0.205 0.000 0.859 72 S HN 0.063 nan 8.310 nan 0.000 0.453 73 V N 1.619 121.652 119.914 0.198 0.000 2.295 73 V HA -0.123 3.991 4.120 -0.009 0.000 0.246 73 V C 2.634 178.640 176.094 -0.147 0.000 1.049 73 V CA 1.958 64.364 62.300 0.177 0.000 1.024 73 V CB -1.489 30.561 31.823 0.378 0.000 0.648 73 V HN 0.582 nan 8.190 nan 0.000 0.447 74 G N -0.449 108.085 108.800 -0.444 0.000 2.422 74 G HA2 -0.287 3.668 3.960 -0.009 0.000 0.218 74 G HA3 -0.287 3.668 3.960 -0.009 0.000 0.218 74 G C 1.639 176.420 174.900 -0.199 0.000 1.146 74 G CA 1.054 45.733 45.100 -0.702 0.000 0.769 74 G HN 0.510 nan 8.290 nan 0.000 0.547 75 K N 0.571 120.844 120.400 -0.213 0.000 2.001 75 K HA 0.087 4.402 4.320 -0.009 0.000 0.208 75 K C 2.808 179.277 176.600 -0.218 0.000 1.048 75 K CA 1.238 57.416 56.287 -0.182 0.000 0.932 75 K CB -0.376 32.064 32.500 -0.101 0.000 0.715 75 K HN 0.156 nan 8.250 nan 0.000 0.437 76 A N 1.830 124.463 122.820 -0.312 0.000 1.917 76 A HA -0.206 4.109 4.320 -0.009 0.000 0.219 76 A C 1.867 179.253 177.584 -0.330 0.000 1.182 76 A CA 1.891 53.638 52.037 -0.484 0.000 0.633 76 A CB -0.701 17.310 19.000 -1.649 0.000 0.819 76 A HN 0.447 nan 8.150 nan 0.000 0.448 77 N N -0.822 117.707 118.700 -0.285 0.000 2.331 77 N HA -0.113 4.622 4.740 -0.009 0.000 0.180 77 N C 1.754 177.102 175.510 -0.270 0.000 1.019 77 N CA 1.158 54.167 53.050 -0.067 0.000 0.881 77 N CB -0.160 38.468 38.487 0.235 0.000 0.972 77 N HN 0.747 nan 8.380 nan 0.000 0.435 78 E N 1.204 121.004 120.200 -0.667 0.000 2.046 78 E HA -0.183 4.162 4.350 -0.009 0.000 0.190 78 E C 1.901 178.108 176.600 -0.655 0.000 0.982 78 E CA 0.725 56.280 56.400 -1.408 0.000 0.800 78 E CB 0.097 28.959 29.700 -1.396 0.000 0.756 78 E HN 0.305 nan 8.360 nan 0.000 0.449 79 Q N 0.360 119.942 119.800 -0.363 0.000 2.096 79 Q HA -0.206 4.129 4.340 -0.009 0.000 0.204 79 Q C 2.338 178.269 176.000 -0.114 0.000 0.982 79 Q CA 1.383 57.078 55.803 -0.180 0.000 0.850 79 Q CB -0.095 28.607 28.738 -0.060 0.000 0.901 79 Q HN 0.281 nan 8.270 nan 0.000 0.422 80 L N 0.614 121.800 121.223 -0.061 0.000 2.017 80 L HA -0.075 4.259 4.340 -0.009 0.000 0.208 80 L C 2.279 179.125 176.870 -0.039 0.000 1.073 80 L CA 2.229 57.068 54.840 -0.001 0.000 0.745 80 L CB -0.933 41.160 42.059 0.057 0.000 0.894 80 L HN 0.267 nan 8.230 nan 0.000 0.432 81 A N -0.554 122.213 122.820 -0.089 0.000 1.978 81 A HA -0.168 4.147 4.320 -0.009 0.000 0.220 81 A C 2.419 179.972 177.584 -0.052 0.000 1.170 81 A CA 1.937 53.952 52.037 -0.037 0.000 0.636 81 A CB -1.118 17.841 19.000 -0.069 0.000 0.810 81 A HN 0.600 nan 8.150 nan 0.000 0.448 82 A N -0.752 121.995 122.820 -0.120 0.000 1.897 82 A HA 0.076 4.390 4.320 -0.009 0.000 0.215 82 A C 2.181 179.730 177.584 -0.058 0.000 1.181 82 A CA 1.611 53.594 52.037 -0.089 0.000 0.620 82 A CB -0.739 18.189 19.000 -0.121 0.000 0.821 82 A HN 0.395 nan 8.150 nan 0.000 0.443 83 V N -0.332 119.539 119.914 -0.072 0.000 2.453 83 V HA -0.179 3.936 4.120 -0.009 0.000 0.247 83 V C 2.530 178.563 176.094 -0.101 0.000 1.048 83 V CA 1.753 63.991 62.300 -0.102 0.000 1.049 83 V CB -0.646 31.087 31.823 -0.150 0.000 0.672 83 V HN 0.358 nan 8.190 nan 0.000 0.457 84 V N 0.568 120.454 119.914 -0.046 0.000 2.270 84 V HA -0.214 3.901 4.120 -0.009 0.000 0.245 84 V C 2.764 178.880 176.094 0.036 0.000 1.043 84 V CA 2.021 64.321 62.300 -0.001 0.000 1.014 84 V CB -1.212 30.645 31.823 0.057 0.000 0.645 84 V HN 0.533 nan 8.190 nan 0.000 0.447 85 A N -0.108 122.742 122.820 0.050 0.000 1.978 85 A HA -0.269 4.046 4.320 -0.009 0.000 0.220 85 A C 2.172 179.777 177.584 0.035 0.000 1.170 85 A CA 2.167 54.241 52.037 0.061 0.000 0.636 85 A CB -0.495 18.537 19.000 0.052 0.000 0.810 85 A HN 0.574 nan 8.150 nan 0.000 0.448 86 E N -0.166 120.040 120.200 0.011 0.000 2.028 86 E HA -0.110 4.235 4.350 -0.009 0.000 0.191 86 E C 2.042 178.652 176.600 0.017 0.000 0.988 86 E CA 2.092 58.498 56.400 0.009 0.000 0.799 86 E CB -0.804 28.896 29.700 -0.000 0.000 0.755 86 E HN 0.459 nan 8.360 nan 0.000 0.447 87 T N 1.209 115.763 114.554 -0.000 0.000 2.759 87 T HA -0.141 4.203 4.350 -0.009 0.000 0.269 87 T C 1.677 176.407 174.700 0.049 0.000 1.042 87 T CA 1.353 63.458 62.100 0.008 0.000 1.140 87 T CB -0.157 68.684 68.868 -0.045 0.000 0.864 87 T HN 0.187 nan 8.240 nan 0.000 0.455 88 Q N 0.642 120.486 119.800 0.073 0.000 2.119 88 Q HA -0.009 4.326 4.340 -0.009 0.000 0.201 88 Q C 2.363 178.423 176.000 0.099 0.000 0.972 88 Q CA 0.966 56.847 55.803 0.130 0.000 0.847 88 Q CB -0.224 28.635 28.738 0.201 0.000 0.903 88 Q HN 0.485 nan 8.270 nan 0.000 0.433 89 K N 0.883 121.316 120.400 0.056 0.000 2.103 89 K HA -0.139 4.175 4.320 -0.009 0.000 0.207 89 K C 0.874 177.497 176.600 0.038 0.000 1.048 89 K CA 1.172 57.476 56.287 0.029 0.000 0.930 89 K CB 0.096 32.607 32.500 0.018 0.000 0.716 89 K HN 0.099 nan 8.250 nan 0.000 0.444 90 N N -0.005 118.723 118.700 0.046 0.000 2.471 90 N HA 0.048 4.783 4.740 -0.009 0.000 0.205 90 N C 0.014 175.560 175.510 0.061 0.000 1.251 90 N CA 0.866 53.944 53.050 0.046 0.000 0.843 90 N CB 0.578 39.091 38.487 0.043 0.000 1.044 90 N HN 0.367 nan 8.380 nan 0.000 0.461 91 G N 0.534 109.382 108.800 0.080 0.000 2.295 91 G HA2 -0.276 3.679 3.960 -0.009 0.000 0.287 91 G HA3 -0.276 3.679 3.960 -0.009 0.000 0.287 91 G C 0.095 175.062 174.900 0.112 0.000 1.055 91 G CA 0.795 45.957 45.100 0.103 0.000 0.922 91 G HN 0.514 nan 8.290 nan 0.000 0.503 92 T N -2.202 112.424 114.554 0.119 0.000 2.887 92 T HA 0.724 5.068 4.350 -0.009 0.000 0.288 92 T C 0.231 175.012 174.700 0.135 0.000 1.021 92 T CA -1.082 61.087 62.100 0.116 0.000 1.000 92 T CB 2.145 71.062 68.868 0.082 0.000 1.034 92 T HN 0.488 nan 8.240 nan 0.000 0.467 93 I N 3.697 124.356 120.570 0.150 0.000 2.379 93 I HA 0.201 4.366 4.170 -0.009 0.000 0.290 93 I C 0.950 177.119 176.117 0.088 0.000 1.063 93 I CA -0.405 60.985 61.300 0.150 0.000 1.351 93 I CB 0.810 38.964 38.000 0.256 0.000 1.410 93 I HN 0.827 nan 8.210 nan 0.000 0.505 94 S N 6.081 121.793 115.700 0.019 0.000 2.545 94 S HA 0.523 4.988 4.470 -0.009 0.000 0.275 94 S C -0.341 174.251 174.600 -0.013 0.000 1.299 94 S CA -0.797 57.395 58.200 -0.013 0.000 1.048 94 S CB 1.605 64.782 63.200 -0.039 0.000 0.938 94 S HN 0.334 nan 8.310 nan 0.000 0.496 95 V N 3.491 123.406 119.914 0.003 0.000 2.409 95 V HA 0.354 4.469 4.120 -0.009 0.000 0.290 95 V C -0.536 175.566 176.094 0.013 0.000 1.017 95 V CA -0.733 61.579 62.300 0.020 0.000 0.841 95 V CB 1.420 33.264 31.823 0.035 0.000 1.003 95 V HN 0.849 nan 8.190 nan 0.000 0.426 96 V N 6.554 126.480 119.914 0.021 0.000 2.398 96 V HA 0.491 4.606 4.120 -0.009 0.000 0.286 96 V C -0.151 175.975 176.094 0.054 0.000 1.026 96 V CA -0.503 61.824 62.300 0.045 0.000 0.868 96 V CB 1.624 33.489 31.823 0.069 0.000 0.982 96 V HN 0.652 nan 8.190 nan 0.000 0.443 97 L N 4.954 126.215 121.223 0.064 0.000 2.280 97 L HA 0.695 5.030 4.340 -0.009 0.000 0.287 97 L C 0.918 177.846 176.870 0.097 0.000 1.023 97 L CA -0.184 54.696 54.840 0.066 0.000 0.819 97 L CB 1.239 43.331 42.059 0.054 0.000 1.212 97 L HN 0.753 nan 8.230 nan 0.000 0.420 98 G N 1.303 110.160 108.800 0.096 0.000 2.557 98 G HA2 0.662 4.617 3.960 -0.009 0.000 0.292 98 G HA3 0.662 4.617 3.960 -0.009 0.000 0.292 98 G C 0.036 175.001 174.900 0.109 0.000 1.237 98 G CA -0.034 45.137 45.100 0.119 0.000 0.978 98 G HN 0.941 nan 8.290 nan 0.000 0.498 99 G N -0.628 108.241 108.800 0.114 0.000 2.692 99 G HA2 0.146 4.101 3.960 -0.009 0.000 0.686 99 G HA3 0.146 4.101 3.960 -0.009 0.000 0.686 99 G C -0.352 174.618 174.900 0.117 0.000 1.243 99 G CA 0.057 45.242 45.100 0.141 0.000 0.782 99 G HN 1.113 nan 8.290 nan 0.000 0.625 100 D N -0.208 120.264 120.400 0.120 0.000 2.423 100 D HA 0.460 5.094 4.640 -0.009 0.000 0.255 100 D C 1.495 177.902 176.300 0.179 0.000 1.174 100 D CA 0.219 54.291 54.000 0.121 0.000 1.008 100 D CB 0.506 41.336 40.800 0.050 0.000 1.101 100 D HN 1.035 nan 8.370 nan 0.000 0.516 101 N N -0.238 118.590 118.700 0.212 0.000 2.417 101 N HA -0.215 4.520 4.740 -0.009 0.000 0.187 101 N C 1.918 177.577 175.510 0.250 0.000 1.027 101 N CA 1.998 55.181 53.050 0.223 0.000 0.891 101 N CB -0.877 nan 38.487 nan 0.000 0.956 101 N HN 0.551 nan 8.380 nan 0.000 0.442 102 S N -0.308 115.545 115.700 0.254 0.000 2.400 102 S HA -0.137 4.328 4.470 -0.009 0.000 0.232 102 S C 1.779 176.502 174.600 0.204 0.000 1.025 102 S CA 1.626 59.966 58.200 0.233 0.000 0.993 102 S CB -0.315 63.051 63.200 0.275 0.000 0.808 102 S HN 0.507 nan 8.310 nan 0.000 0.478 103 M N 1.772 121.488 119.600 0.194 0.000 2.629 103 M HA 0.204 4.679 4.480 -0.009 0.000 0.257 103 M C 2.328 178.731 176.300 0.171 0.000 1.071 103 M CA 0.653 56.038 55.300 0.141 0.000 1.077 103 M CB -2.020 30.656 32.600 0.127 0.000 1.423 103 M HN 0.554 nan 8.290 nan 0.000 0.508 104 A N 0.724 123.669 122.820 0.207 0.000 1.972 104 A HA -0.117 4.198 4.320 -0.009 0.000 0.219 104 A C 2.248 179.974 177.584 0.237 0.000 1.169 104 A CA 1.066 53.250 52.037 0.245 0.000 0.635 104 A CB -0.612 18.611 19.000 0.372 0.000 0.810 104 A HN 0.462 nan 8.150 nan 0.000 0.446 105 I N -0.314 120.390 120.570 0.224 0.000 2.058 105 I HA -0.240 3.925 4.170 -0.009 0.000 0.235 105 I C 2.752 179.040 176.117 0.286 0.000 1.053 105 I CA 1.457 62.890 61.300 0.222 0.000 1.313 105 I CB -0.986 37.127 38.000 0.189 0.000 1.039 105 I HN 0.373 nan 8.210 nan 0.000 0.396 106 G N -0.573 108.415 108.800 0.314 0.000 2.479 106 G HA2 -0.259 3.696 3.960 -0.009 0.000 0.220 106 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.220 106 G C 1.764 176.791 174.900 0.212 0.000 1.115 106 G CA 1.138 46.420 45.100 0.302 0.000 0.757 106 G HN 0.382 nan 8.290 nan 0.000 0.560 107 S N -0.125 115.690 115.700 0.193 0.000 2.348 107 S HA 0.053 4.518 4.470 -0.009 0.000 0.219 107 S C 2.341 177.050 174.600 0.182 0.000 1.033 107 S CA 0.581 58.897 58.200 0.193 0.000 0.974 107 S CB -0.204 63.133 63.200 0.229 0.000 0.868 107 S HN 0.342 nan 8.310 nan 0.000 0.459 108 I N 1.162 121.779 120.570 0.078 0.000 2.394 108 I HA -0.100 4.065 4.170 -0.009 0.000 0.251 108 I C 2.375 178.568 176.117 0.127 0.000 1.136 108 I CA 0.723 62.007 61.300 -0.027 0.000 1.425 108 I CB -0.278 37.668 38.000 -0.089 0.000 1.079 108 I HN 0.280 nan 8.210 nan 0.000 0.425 109 S N 0.852 116.663 115.700 0.186 0.000 2.345 109 S HA -0.102 4.363 4.470 -0.009 0.000 0.220 109 S C 2.155 176.887 174.600 0.219 0.000 1.031 109 S CA 1.428 59.766 58.200 0.229 0.000 0.996 109 S CB -0.770 62.660 63.200 0.383 0.000 0.882 109 S HN 0.597 nan 8.310 nan 0.000 0.445 110 G N 0.422 109.352 108.800 0.216 0.000 2.432 110 G HA2 -0.232 3.723 3.960 -0.009 0.000 0.219 110 G HA3 -0.232 3.723 3.960 -0.009 0.000 0.219 110 G C 1.156 176.189 174.900 0.222 0.000 1.135 110 G CA 0.839 46.044 45.100 0.176 0.000 0.767 110 G HN 0.636 nan 8.290 nan 0.000 0.550 111 H N 0.421 119.574 119.070 0.138 0.000 2.333 111 H HA 0.077 4.627 4.556 -0.009 0.000 0.302 111 H C 2.820 178.245 175.328 0.161 0.000 1.075 111 H CA 0.806 56.960 56.048 0.177 0.000 1.348 111 H CB 0.143 30.047 29.762 0.236 0.000 1.393 111 H HN 0.334 nan 8.280 nan 0.000 0.509 112 A N 1.116 124.016 122.820 0.133 0.000 2.070 112 A HA -0.149 4.166 4.320 -0.009 0.000 0.220 112 A C 2.358 179.964 177.584 0.037 0.000 1.159 112 A CA 1.021 53.081 52.037 0.038 0.000 0.656 112 A CB -0.440 18.591 19.000 0.052 0.000 0.800 112 A HN 0.437 nan 8.150 nan 0.000 0.453 113 R N -0.997 119.544 120.500 0.067 0.000 2.127 113 R HA -0.076 4.258 4.340 -0.009 0.000 0.238 113 R C 1.480 177.771 176.300 -0.015 0.000 1.134 113 R CA 1.573 57.699 56.100 0.043 0.000 0.975 113 R CB -0.197 30.144 30.300 0.068 0.000 0.865 113 R HN 0.419 nan 8.270 nan 0.000 0.447 114 V N -1.380 118.503 119.914 -0.051 0.000 3.565 114 V HA 0.025 4.139 4.120 -0.009 0.000 0.260 114 V C -0.224 175.580 176.094 -0.485 0.000 1.231 114 V CA 0.594 62.762 62.300 -0.220 0.000 1.100 114 V CB 0.010 31.722 31.823 -0.186 0.000 0.807 114 V HN 0.276 nan 8.190 nan 0.000 0.454 115 H N 0.314 119.350 119.070 -0.057 0.000 2.538 115 H HA 0.228 4.779 4.556 -0.009 0.000 0.239 115 H C -1.977 173.290 175.328 -0.102 0.000 1.401 115 H CA -1.090 54.895 56.048 -0.104 0.000 1.499 115 H CB 1.319 30.960 29.762 -0.202 0.000 1.624 115 H HN 0.055 nan 8.280 nan 0.000 0.524 116 P HA -0.163 nan 4.420 nan 0.000 0.225 116 P C 0.611 177.921 177.300 0.017 0.000 1.148 116 P CA 1.119 64.228 63.100 0.015 0.000 0.779 116 P CB 0.469 32.174 31.700 0.009 0.000 0.780 117 D N -0.208 120.211 120.400 0.031 0.000 2.325 117 D HA 0.028 4.663 4.640 -0.009 0.000 0.225 117 D C 0.884 177.187 176.300 0.005 0.000 1.096 117 D CA -0.324 53.687 54.000 0.018 0.000 0.844 117 D CB -0.832 39.981 40.800 0.022 0.000 0.925 117 D HN 0.139 nan 8.370 nan 0.000 0.513 118 L N 0.416 121.636 121.223 -0.006 0.000 2.472 118 L HA 0.422 4.756 4.340 -0.009 0.000 0.260 118 L C 0.131 177.021 176.870 0.032 0.000 1.209 118 L CA -1.369 53.463 54.840 -0.013 0.000 0.817 118 L CB 0.455 42.462 42.059 -0.086 0.000 1.106 118 L HN 0.180 nan 8.230 nan 0.000 0.479 119 C N -0.348 118.997 119.300 0.075 0.000 2.712 119 C HA 0.902 5.357 4.460 -0.009 0.000 0.308 119 C C -0.162 174.926 174.990 0.163 0.000 1.201 119 C CA -0.963 58.116 59.018 0.101 0.000 1.554 119 C CB 0.839 28.640 27.740 0.102 0.000 2.117 119 C HN 0.777 nan 8.230 nan 0.000 0.480 120 V N 2.744 122.750 119.914 0.154 0.000 2.417 120 V HA 0.493 4.607 4.120 -0.009 0.000 0.291 120 V C -0.170 176.034 176.094 0.184 0.000 1.024 120 V CA -0.257 62.167 62.300 0.206 0.000 0.861 120 V CB 1.512 33.442 31.823 0.178 0.000 0.985 120 V HN 0.824 nan 8.190 nan 0.000 0.436 121 I N 4.834 125.532 120.570 0.214 0.000 2.355 121 I HA 0.338 4.503 4.170 -0.009 0.000 0.288 121 I C -0.842 175.392 176.117 0.196 0.000 0.999 121 I CA -0.247 61.154 61.300 0.168 0.000 1.163 121 I CB 1.225 39.307 38.000 0.137 0.000 1.316 121 I HN 0.630 nan 8.210 nan 0.000 0.454 122 W N 8.244 129.514 121.300 -0.049 0.000 2.336 122 W HA 0.500 5.155 4.660 -0.008 0.000 0.315 122 W C -1.679 174.828 176.519 -0.019 0.000 1.016 122 W CA -0.614 56.712 57.345 -0.032 0.000 1.318 122 W CB 1.564 30.958 29.460 -0.110 0.000 1.247 122 W HN 0.075 nan 8.180 nan 0.000 0.414 123 V N 7.136 126.924 119.914 -0.211 0.000 2.364 123 V HA 0.329 4.443 4.120 -0.009 0.000 0.272 123 V C -0.143 175.748 176.094 -0.340 0.000 1.036 123 V CA 0.210 62.282 62.300 -0.381 0.000 0.880 123 V CB 1.093 32.271 31.823 -1.075 0.000 0.991 123 V HN 0.485 nan 8.190 nan 0.000 0.460 124 D N 3.060 123.450 120.400 -0.016 0.000 2.683 124 D HA 0.444 5.079 4.640 -0.009 0.000 0.246 124 D C 0.317 176.674 176.300 0.095 0.000 1.238 124 D CA 0.027 54.086 54.000 0.097 0.000 0.759 124 D CB 2.362 43.399 40.800 0.394 0.000 1.349 124 D HN 0.403 nan 8.370 nan 0.000 0.426 125 A N 0.992 123.815 122.820 0.004 0.000 2.132 125 A HA 0.159 4.474 4.320 -0.009 0.000 0.213 125 A C 0.240 177.615 177.584 -0.349 0.000 1.154 125 A CA 0.978 52.882 52.037 -0.222 0.000 0.753 125 A CB -0.269 18.491 19.000 -0.401 0.000 0.826 125 A HN 0.521 nan 8.150 nan 0.000 0.469 126 H N -2.446 116.678 119.070 0.090 0.000 2.679 126 H HA 0.409 4.960 4.556 -0.009 0.000 0.367 126 H C 1.235 176.588 175.328 0.042 0.000 1.162 126 H CA 0.046 56.115 56.048 0.035 0.000 1.181 126 H CB 1.544 31.339 29.762 0.055 0.000 1.693 126 H HN 0.129 nan 8.280 nan 0.000 0.538 127 T N -2.560 111.944 114.554 -0.083 0.000 3.009 127 T HA -0.035 4.310 4.350 -0.009 0.000 0.258 127 T C 0.210 174.799 174.700 -0.185 0.000 1.063 127 T CA 0.421 62.248 62.100 -0.455 0.000 1.139 127 T CB -0.097 68.370 68.868 -0.667 0.000 0.890 127 T HN 0.697 nan 8.240 nan 0.000 0.471 128 D N 0.404 120.778 120.400 -0.044 0.000 2.708 128 D HA -0.140 4.495 4.640 -0.009 0.000 0.236 128 D C -0.009 176.233 176.300 -0.097 0.000 1.146 128 D CA 0.350 54.338 54.000 -0.021 0.000 0.662 128 D CB -1.663 39.251 40.800 0.189 0.000 1.059 128 D HN 0.564 nan 8.370 nan 0.000 0.428 129 I N -0.498 119.994 120.570 -0.129 0.000 3.762 129 I HA 0.023 4.187 4.170 -0.009 0.000 0.333 129 I C 0.196 176.238 176.117 -0.125 0.000 1.566 129 I CA -0.282 60.939 61.300 -0.130 0.000 1.129 129 I CB 0.171 38.095 38.000 -0.126 0.000 1.218 129 I HN -0.132 nan 8.210 nan 0.000 0.456 130 N N 1.678 120.307 118.700 -0.117 0.000 2.520 130 N HA 0.162 4.897 4.740 -0.009 0.000 0.273 130 N C 0.059 175.459 175.510 -0.184 0.000 1.155 130 N CA 0.221 53.202 53.050 -0.116 0.000 0.967 130 N CB 1.091 39.524 38.487 -0.090 0.000 1.092 130 N HN 0.247 nan 8.380 nan 0.000 0.457 131 T N -0.416 114.010 114.554 -0.214 0.000 2.912 131 T HA 0.401 4.746 4.350 -0.009 0.000 0.280 131 T C -1.862 172.690 174.700 -0.246 0.000 0.989 131 T CA -1.725 60.136 62.100 -0.399 0.000 0.995 131 T CB 1.496 70.170 68.868 -0.323 0.000 1.077 131 T HN 0.151 nan 8.240 nan 0.000 0.531 132 P HA 0.062 nan 4.420 nan 0.000 0.226 132 P C 1.020 178.302 177.300 -0.030 0.000 1.146 132 P CA 0.833 63.897 63.100 -0.060 0.000 0.773 132 P CB -0.047 31.688 31.700 0.058 0.000 0.772 133 L N -2.288 118.916 121.223 -0.032 0.000 2.515 133 L HA 0.061 4.395 4.340 -0.009 0.000 0.223 133 L C 2.115 178.967 176.870 -0.029 0.000 1.079 133 L CA 1.239 56.070 54.840 -0.016 0.000 0.857 133 L CB -0.813 41.256 42.059 0.017 0.000 1.050 133 L HN 0.052 nan 8.230 nan 0.000 0.476 134 T N -4.094 110.434 114.554 -0.042 0.000 3.051 134 T HA 0.005 4.349 4.350 -0.009 0.000 0.255 134 T C 1.018 175.694 174.700 -0.040 0.000 1.085 134 T CA 0.191 62.268 62.100 -0.039 0.000 1.109 134 T CB -0.678 68.170 68.868 -0.034 0.000 0.921 134 T HN 0.222 nan 8.240 nan 0.000 0.488 135 T N 1.728 116.256 114.554 -0.044 0.000 2.928 135 T HA 0.259 4.604 4.350 -0.009 0.000 0.305 135 T C 0.955 175.642 174.700 -0.022 0.000 1.035 135 T CA -0.304 61.777 62.100 -0.032 0.000 1.145 135 T CB 1.084 69.939 68.868 -0.022 0.000 0.963 135 T HN 0.183 nan 8.240 nan 0.000 0.545 136 S N 1.315 117.005 115.700 -0.017 0.000 2.503 136 S HA 0.151 4.615 4.470 -0.009 0.000 0.217 136 S C 1.038 175.638 174.600 -0.001 0.000 0.999 136 S CA -0.303 57.889 58.200 -0.012 0.000 0.914 136 S CB 0.065 63.258 63.200 -0.012 0.000 0.782 136 S HN 0.941 nan 8.310 nan 0.000 0.520 137 S N 0.255 115.960 115.700 0.008 0.000 2.568 137 S HA 0.696 5.160 4.470 -0.009 0.000 0.302 137 S C 0.557 175.179 174.600 0.036 0.000 1.082 137 S CA -0.574 57.642 58.200 0.027 0.000 1.009 137 S CB 1.635 64.864 63.200 0.049 0.000 1.069 137 S HN 0.170 nan 8.310 nan 0.000 0.500 138 G N 0.793 109.620 108.800 0.045 0.000 3.371 138 G HA2 0.146 4.101 3.960 -0.009 0.000 0.248 138 G HA3 0.146 4.101 3.960 -0.009 0.000 0.248 138 G C -0.113 174.842 174.900 0.091 0.000 1.161 138 G CA -0.565 44.572 45.100 0.061 0.000 0.796 138 G HN 0.634 nan 8.290 nan 0.000 0.539 139 N N 0.966 119.732 118.700 0.110 0.000 2.430 139 N HA 0.161 4.895 4.740 -0.009 0.000 0.265 139 N C 1.063 176.708 175.510 0.226 0.000 1.100 139 N CA -0.229 52.923 53.050 0.170 0.000 0.961 139 N CB 2.032 40.659 38.487 0.233 0.000 1.075 139 N HN 0.027 nan 8.380 nan 0.000 0.478 140 L N 1.863 123.202 121.223 0.194 0.000 2.622 140 L HA -0.104 4.231 4.340 -0.009 0.000 0.233 140 L C 1.864 178.857 176.870 0.205 0.000 1.156 140 L CA 0.628 55.568 54.840 0.167 0.000 0.866 140 L CB -0.459 41.685 42.059 0.141 0.000 0.980 140 L HN 0.686 nan 8.230 nan 0.000 0.448 141 H N -3.004 116.104 119.070 0.064 0.000 2.524 141 H HA 0.049 4.599 4.556 -0.009 0.000 0.282 141 H C 1.837 177.221 175.328 0.092 0.000 1.016 141 H CA 0.647 56.746 56.048 0.085 0.000 1.270 141 H CB -0.026 29.770 29.762 0.057 0.000 1.394 141 H HN 0.143 nan 8.280 nan 0.000 0.568 142 G N 0.000 108.670 108.800 -0.218 0.000 3.189 142 G HA2 0.035 3.990 3.960 -0.009 0.000 0.225 142 G HA3 0.035 3.990 3.960 -0.009 0.000 0.225 142 G C 0.800 175.656 174.900 -0.072 0.000 1.159 142 G CA -0.255 44.700 45.100 -0.242 0.000 0.763 142 G HN 0.484 nan 8.290 nan 0.000 0.549 143 Q N -0.121 119.687 119.800 0.012 0.000 2.164 143 Q HA 0.092 4.426 4.340 -0.009 0.000 0.226 143 Q C -1.063 175.015 176.000 0.130 0.000 0.813 143 Q CA -0.770 55.054 55.803 0.036 0.000 0.978 143 Q CB 0.885 29.675 28.738 0.087 0.000 1.149 143 Q HN 0.278 nan 8.270 nan 0.000 0.489 144 P HA -0.187 nan 4.420 nan 0.000 0.216 144 P C 1.331 178.709 177.300 0.131 0.000 1.154 144 P CA 1.310 64.521 63.100 0.186 0.000 0.865 144 P CB 0.129 32.013 31.700 0.306 0.000 0.789 145 V N 0.176 120.074 119.914 -0.028 0.000 2.759 145 V HA -0.128 3.987 4.120 -0.009 0.000 0.256 145 V C 2.802 178.857 176.094 -0.064 0.000 1.080 145 V CA 1.691 63.918 62.300 -0.121 0.000 1.101 145 V CB -1.647 29.983 31.823 -0.322 0.000 0.698 145 V HN 0.116 nan 8.190 nan 0.000 0.477 146 A N -0.536 122.232 122.820 -0.086 0.000 1.968 146 A HA -0.069 4.246 4.320 -0.009 0.000 0.217 146 A C 1.851 179.290 177.584 -0.242 0.000 1.169 146 A CA 1.259 53.165 52.037 -0.219 0.000 0.638 146 A CB -0.553 18.180 19.000 -0.445 0.000 0.812 146 A HN 0.493 nan 8.150 nan 0.000 0.446 147 F N -0.566 119.286 119.950 -0.165 0.000 2.780 147 F HA 0.189 4.711 4.527 -0.009 0.000 0.299 147 F C 1.628 177.415 175.800 -0.021 0.000 1.146 147 F CA 0.553 58.504 58.000 -0.082 0.000 1.428 147 F CB 0.022 38.891 39.000 -0.219 0.000 1.115 147 F HN 0.097 nan 8.300 nan 0.000 0.583 148 L N -1.083 120.211 121.223 0.118 0.000 2.470 148 L HA 0.149 4.483 4.340 -0.009 0.000 0.219 148 L C 0.625 177.516 176.870 0.035 0.000 1.071 148 L CA 0.068 54.952 54.840 0.073 0.000 0.850 148 L CB 0.050 42.148 42.059 0.065 0.000 1.040 148 L HN -0.110 nan 8.230 nan 0.000 0.475 149 L N 0.975 122.209 121.223 0.019 0.000 2.410 149 L HA 0.039 4.374 4.340 -0.009 0.000 0.273 149 L C 1.209 178.081 176.870 0.003 0.000 1.152 149 L CA 0.163 55.005 54.840 0.004 0.000 0.855 149 L CB 0.980 43.034 42.059 -0.009 0.000 1.129 149 L HN 0.128 nan 8.230 nan 0.000 0.463 150 K N 1.707 122.103 120.400 -0.006 0.000 2.288 150 K HA -0.125 4.189 4.320 -0.009 0.000 0.201 150 K C 1.060 177.645 176.600 -0.024 0.000 1.048 150 K CA 1.073 57.351 56.287 -0.015 0.000 0.956 150 K CB 0.220 32.712 32.500 -0.013 0.000 0.746 150 K HN 0.531 nan 8.250 nan 0.000 0.461 151 E N -0.070 120.118 120.200 -0.020 0.000 2.478 151 E HA -0.019 4.326 4.350 -0.009 0.000 0.194 151 E C 0.600 177.186 176.600 -0.024 0.000 1.045 151 E CA 0.313 56.698 56.400 -0.025 0.000 0.868 151 E CB 0.348 30.033 29.700 -0.025 0.000 0.885 151 E HN -0.003 nan 8.360 nan 0.000 0.505 152 L N 0.114 121.330 121.223 -0.012 0.000 2.766 152 L HA 0.207 4.541 4.340 -0.009 0.000 0.242 152 L C 0.103 176.934 176.870 -0.065 0.000 1.136 152 L CA -0.021 54.829 54.840 0.017 0.000 0.933 152 L CB 0.274 42.387 42.059 0.089 0.000 1.241 152 L HN -0.199 nan 8.230 nan 0.000 0.522 153 K N 0.645 120.976 120.400 -0.115 0.000 2.436 153 K HA 0.393 4.708 4.320 -0.009 0.000 0.282 153 K C 1.216 177.648 176.600 -0.281 0.000 1.044 153 K CA 1.001 57.151 56.287 -0.227 0.000 1.028 153 K CB -0.217 32.203 32.500 -0.132 0.000 0.919 153 K HN 0.250 nan 8.250 nan 0.000 0.474 154 G N 4.111 112.630 108.800 -0.468 0.000 2.143 154 G HA2 -0.244 3.711 3.960 -0.009 0.000 0.249 154 G HA3 -0.244 3.711 3.960 -0.009 0.000 0.249 154 G C 0.590 175.306 174.900 -0.307 0.000 0.981 154 G CA 0.355 45.239 45.100 -0.359 0.000 0.665 154 G HN 0.602 nan 8.290 nan 0.000 0.528 155 K N -0.678 119.509 120.400 -0.355 0.000 2.367 155 K HA 0.323 4.637 4.320 -0.009 0.000 0.194 155 K C 0.512 177.094 176.600 -0.030 0.000 1.027 155 K CA 0.725 56.936 56.287 -0.127 0.000 1.075 155 K CB 0.193 32.688 32.500 -0.009 0.000 0.845 155 K HN 0.766 nan 8.250 nan 0.000 0.529 156 F N -0.243 119.658 119.950 -0.081 0.000 2.631 156 F HA 0.539 5.061 4.527 -0.009 0.000 0.308 156 F C -2.639 173.138 175.800 -0.038 0.000 1.097 156 F CA -2.772 55.186 58.000 -0.070 0.000 0.952 156 F CB 0.174 39.094 39.000 -0.134 0.000 1.307 156 F HN -0.244 nan 8.300 nan 0.000 0.450 157 P HA 0.044 nan 4.420 nan 0.000 0.295 157 P C -1.011 176.365 177.300 0.127 0.000 1.300 157 P CA 0.022 63.206 63.100 0.140 0.000 0.801 157 P CB 0.490 32.380 31.700 0.318 0.000 1.420 158 D N -0.441 120.038 120.400 0.132 0.000 2.441 158 D HA 0.288 4.923 4.640 -0.009 0.000 0.231 158 D C -0.421 175.824 176.300 -0.091 0.000 1.073 158 D CA -0.381 53.652 54.000 0.055 0.000 0.850 158 D CB 1.107 41.910 40.800 0.005 0.000 1.062 158 D HN -0.084 nan 8.370 nan 0.000 0.524 159 V N 4.146 124.091 119.914 0.052 0.000 2.572 159 V HA 0.130 4.244 4.120 -0.009 0.000 0.291 159 V C -1.941 174.127 176.094 -0.043 0.000 1.039 159 V CA -1.268 60.948 62.300 -0.139 0.000 1.055 159 V CB 0.925 32.983 31.823 0.391 0.000 0.969 159 V HN 0.322 nan 8.190 nan 0.000 0.482 160 P HA 0.272 nan 4.420 nan 0.000 0.264 160 P C 0.792 178.059 177.300 -0.056 0.000 1.236 160 P CA 1.098 64.122 63.100 -0.126 0.000 0.811 160 P CB 0.336 31.955 31.700 -0.135 0.000 0.840 161 G N 2.042 110.797 108.800 -0.075 0.000 2.336 161 G HA2 -0.227 3.728 3.960 -0.009 0.000 0.194 161 G HA3 -0.227 3.728 3.960 -0.009 0.000 0.194 161 G C 0.358 175.056 174.900 -0.336 0.000 0.999 161 G CA -0.505 44.458 45.100 -0.228 0.000 0.669 161 G HN 0.395 nan 8.290 nan 0.000 0.482 162 F N 2.695 122.657 119.950 0.020 0.000 2.684 162 F HA 0.291 4.812 4.527 -0.009 0.000 0.298 162 F C 2.224 177.853 175.800 -0.285 0.000 1.120 162 F CA 0.661 58.531 58.000 -0.216 0.000 1.332 162 F CB 0.764 39.719 39.000 -0.075 0.000 0.986 162 F HN 0.213 nan 8.300 nan 0.000 0.524 163 S N 0.434 116.145 115.700 0.018 0.000 2.419 163 S HA -0.201 4.264 4.470 -0.009 0.000 0.233 163 S C 1.880 176.499 174.600 0.032 0.000 1.016 163 S CA 0.939 59.163 58.200 0.039 0.000 0.974 163 S CB -0.902 62.346 63.200 0.080 0.000 0.786 163 S HN 0.708 nan 8.310 nan 0.000 0.492 164 W N 2.424 123.765 121.300 0.069 0.000 2.519 164 W HA 0.242 4.897 4.660 -0.009 0.000 0.266 164 W C -0.152 176.423 176.519 0.092 0.000 1.253 164 W CA -0.227 57.152 57.345 0.057 0.000 1.274 164 W CB -1.178 28.297 29.460 0.024 0.000 1.114 164 W HN -0.014 nan 8.180 nan 0.000 0.596 165 V N 3.319 122.796 119.914 -0.728 0.000 2.655 165 V HA 0.124 4.239 4.120 -0.009 0.000 0.300 165 V C 0.286 176.290 176.094 -0.150 0.000 1.044 165 V CA 0.718 62.658 62.300 -0.600 0.000 1.095 165 V CB 0.675 32.120 31.823 -0.630 0.000 0.952 165 V HN 0.001 nan 8.190 nan 0.000 0.485 166 T N 6.316 120.842 114.554 -0.047 0.000 2.906 166 T HA 0.351 4.695 4.350 -0.009 0.000 0.302 166 T C -2.569 172.140 174.700 0.015 0.000 1.002 166 T CA -1.093 61.010 62.100 0.004 0.000 0.988 166 T CB 1.505 70.399 68.868 0.043 0.000 0.972 166 T HN 0.473 nan 8.240 nan 0.000 0.447 167 P HA -0.004 nan 4.420 nan 0.000 0.251 167 P C 0.942 178.255 177.300 0.021 0.000 1.154 167 P CA -0.022 63.088 63.100 0.017 0.000 0.805 167 P CB -0.202 31.497 31.700 -0.001 0.000 0.759 168 C N 3.377 122.696 119.300 0.033 0.000 2.673 168 C HA 0.380 4.835 4.460 -0.009 0.000 0.264 168 C C 0.955 175.958 174.990 0.022 0.000 1.304 168 C CA -0.429 58.609 59.018 0.033 0.000 1.727 168 C CB -1.509 26.262 27.740 0.052 0.000 1.932 168 C HN 0.524 nan 8.230 nan 0.000 0.563 169 I N -0.491 120.089 120.570 0.017 0.000 2.865 169 I HA 0.709 4.873 4.170 -0.009 0.000 0.302 169 I C -0.417 175.702 176.117 0.002 0.000 1.140 169 I CA -0.545 60.761 61.300 0.010 0.000 1.021 169 I CB 2.129 40.135 38.000 0.011 0.000 1.233 169 I HN 0.070 nan 8.210 nan 0.000 0.427 170 S N 2.692 118.392 115.700 0.001 0.000 2.608 170 S HA 0.699 5.164 4.470 -0.009 0.000 0.291 170 S C 1.059 175.660 174.600 0.001 0.000 1.146 170 S CA -0.205 57.993 58.200 -0.003 0.000 1.043 170 S CB 1.796 64.992 63.200 -0.006 0.000 1.037 170 S HN 1.067 nan 8.310 nan 0.000 0.520 171 A N 1.310 124.129 122.820 -0.001 0.000 2.042 171 A HA -0.157 4.157 4.320 -0.009 0.000 0.222 171 A C 1.907 179.519 177.584 0.046 0.000 1.167 171 A CA 2.038 54.079 52.037 0.007 0.000 0.649 171 A CB -0.880 18.119 19.000 -0.001 0.000 0.809 171 A HN 0.776 nan 8.150 nan 0.000 0.457 172 K N -0.041 120.386 120.400 0.045 0.000 2.555 172 K HA -0.041 4.273 4.320 -0.009 0.000 0.193 172 K C 0.138 176.784 176.600 0.076 0.000 1.032 172 K CA 1.032 57.363 56.287 0.074 0.000 1.004 172 K CB -0.068 32.436 32.500 0.007 0.000 0.804 172 K HN 0.435 nan 8.250 nan 0.000 0.496 173 D N -0.587 119.855 120.400 0.070 0.000 2.433 173 D HA 0.124 4.759 4.640 -0.009 0.000 0.211 173 D C -0.314 176.045 176.300 0.098 0.000 1.114 173 D CA 0.001 54.043 54.000 0.070 0.000 0.837 173 D CB 0.664 41.483 40.800 0.031 0.000 0.984 173 D HN 0.211 nan 8.370 nan 0.000 0.505 174 I N 0.970 121.587 120.570 0.078 0.000 2.545 174 I HA 0.314 4.478 4.170 -0.009 0.000 0.292 174 I C -1.430 174.661 176.117 -0.042 0.000 1.040 174 I CA -0.727 60.563 61.300 -0.018 0.000 1.068 174 I CB 2.111 40.004 38.000 -0.179 0.000 1.251 174 I HN -0.419 nan 8.210 nan 0.000 0.424 175 V N 7.550 127.444 119.914 -0.034 0.000 2.540 175 V HA 0.413 4.528 4.120 -0.009 0.000 0.302 175 V C -1.165 174.941 176.094 0.019 0.000 1.035 175 V CA -0.475 61.829 62.300 0.006 0.000 0.873 175 V CB 1.766 33.661 31.823 0.120 0.000 0.992 175 V HN 0.516 nan 8.190 nan 0.000 0.428 176 Y N 4.798 125.204 120.300 0.176 0.000 2.330 176 Y HA 0.693 5.237 4.550 -0.009 0.000 0.336 176 Y C 0.079 176.141 175.900 0.270 0.000 1.036 176 Y CA -0.663 57.567 58.100 0.216 0.000 1.125 176 Y CB 1.627 40.172 38.460 0.141 0.000 1.194 176 Y HN 0.433 nan 8.280 nan 0.000 0.469 177 I N 1.854 122.649 120.570 0.375 0.000 2.499 177 I HA 0.533 4.698 4.170 -0.009 0.000 0.288 177 I C 0.458 176.669 176.117 0.157 0.000 1.048 177 I CA -0.470 60.976 61.300 0.243 0.000 1.062 177 I CB 2.084 40.135 38.000 0.085 0.000 1.238 177 I HN 0.787 nan 8.210 nan 0.000 0.426 178 G N 5.086 113.969 108.800 0.139 0.000 2.148 178 G HA2 -0.170 3.785 3.960 -0.009 0.000 0.203 178 G HA3 -0.170 3.785 3.960 -0.009 0.000 0.203 178 G C -0.029 174.896 174.900 0.042 0.000 0.993 178 G CA -0.737 44.406 45.100 0.072 0.000 0.661 178 G HN 0.453 nan 8.290 nan 0.000 0.518 179 L N 0.524 121.775 121.223 0.048 0.000 2.462 179 L HA 0.458 4.792 4.340 -0.009 0.000 0.272 179 L C 1.635 178.468 176.870 -0.062 0.000 1.166 179 L CA 0.802 55.613 54.840 -0.049 0.000 0.880 179 L CB 0.556 42.538 42.059 -0.129 0.000 1.142 179 L HN 0.512 nan 8.230 nan 0.000 0.473 180 R N 0.537 120.970 120.500 -0.112 0.000 2.468 180 R HA 0.194 4.529 4.340 -0.009 0.000 0.352 180 R C -0.738 175.496 176.300 -0.111 0.000 0.858 180 R CA -0.370 55.675 56.100 -0.091 0.000 1.108 180 R CB 0.310 30.570 30.300 -0.065 0.000 1.741 180 R HN 0.533 nan 8.270 nan 0.000 0.504 181 D N 1.114 121.430 120.400 -0.140 0.000 2.823 181 D HA 0.185 4.819 4.640 -0.009 0.000 0.255 181 D C -1.449 174.867 176.300 0.027 0.000 1.257 181 D CA -0.207 53.760 54.000 -0.054 0.000 0.803 181 D CB 1.542 42.301 40.800 -0.067 0.000 1.384 181 D HN 0.048 nan 8.370 nan 0.000 0.541 182 V N 2.011 121.905 119.914 -0.033 0.000 2.394 182 V HA 0.398 4.513 4.120 -0.009 0.000 0.282 182 V C 0.403 176.482 176.094 -0.025 0.000 1.031 182 V CA -0.836 61.439 62.300 -0.042 0.000 0.881 182 V CB 1.573 33.341 31.823 -0.092 0.000 0.982 182 V HN 0.316 nan 8.190 nan 0.000 0.451 183 D N 5.837 126.228 120.400 -0.015 0.000 2.357 183 D HA 0.206 4.841 4.640 -0.009 0.000 0.242 183 D C -1.474 174.829 176.300 0.005 0.000 1.153 183 D CA -1.632 52.361 54.000 -0.013 0.000 0.918 183 D CB 1.210 41.999 40.800 -0.018 0.000 1.181 183 D HN 0.235 nan 8.370 nan 0.000 0.435 184 P HA -0.088 nan 4.420 nan 0.000 0.215 184 P C 1.342 178.685 177.300 0.072 0.000 1.153 184 P CA 1.427 64.542 63.100 0.024 0.000 0.853 184 P CB 0.210 31.901 31.700 -0.014 0.000 0.788 185 G N -0.074 108.746 108.800 0.034 0.000 2.402 185 G HA2 -0.222 3.733 3.960 -0.009 0.000 0.216 185 G HA3 -0.222 3.733 3.960 -0.009 0.000 0.216 185 G C 1.385 176.333 174.900 0.080 0.000 1.162 185 G CA 0.554 45.686 45.100 0.053 0.000 0.777 185 G HN 0.292 nan 8.290 nan 0.000 0.539 186 E N -0.409 119.804 120.200 0.021 0.000 2.072 186 E HA -0.132 4.213 4.350 -0.009 0.000 0.191 186 E C 2.166 178.739 176.600 -0.045 0.000 0.985 186 E CA 0.665 57.045 56.400 -0.034 0.000 0.801 186 E CB -0.335 29.317 29.700 -0.081 0.000 0.750 186 E HN 0.519 nan 8.360 nan 0.000 0.452 187 H N 0.002 119.023 119.070 -0.081 0.000 2.421 187 H HA -0.173 4.377 4.556 -0.009 0.000 0.298 187 H C 1.913 177.221 175.328 -0.033 0.000 1.087 187 H CA 1.400 57.386 56.048 -0.105 0.000 1.330 187 H CB -0.004 29.705 29.762 -0.087 0.000 1.388 187 H HN 0.208 nan 8.280 nan 0.000 0.526 188 Y N 1.386 121.663 120.300 -0.038 0.000 2.089 188 Y HA -0.190 4.355 4.550 -0.009 0.000 0.282 188 Y C 2.678 178.518 175.900 -0.099 0.000 1.139 188 Y CA 1.811 59.880 58.100 -0.050 0.000 1.123 188 Y CB -0.704 37.749 38.460 -0.010 0.000 0.980 188 Y HN 0.102 nan 8.280 nan 0.000 0.493 189 I N 0.663 121.169 120.570 -0.107 0.000 2.194 189 I HA -0.336 3.829 4.170 -0.009 0.000 0.246 189 I C 2.423 178.412 176.117 -0.213 0.000 1.093 189 I CA 2.122 63.319 61.300 -0.172 0.000 1.355 189 I CB -0.655 37.308 38.000 -0.060 0.000 1.046 189 I HN 0.417 nan 8.210 nan 0.000 0.413 190 I N -2.001 118.436 120.570 -0.223 0.000 2.617 190 I HA -0.098 4.066 4.170 -0.009 0.000 0.256 190 I C 2.403 178.397 176.117 -0.204 0.000 1.167 190 I CA 1.121 62.308 61.300 -0.189 0.000 1.469 190 I CB -0.369 37.507 38.000 -0.206 0.000 1.098 190 I HN 0.001 nan 8.210 nan 0.000 0.436 191 K N 1.475 121.677 120.400 -0.330 0.000 2.031 191 K HA -0.014 4.301 4.320 -0.009 0.000 0.205 191 K C 2.182 178.637 176.600 -0.242 0.000 1.049 191 K CA 1.873 57.999 56.287 -0.269 0.000 0.939 191 K CB -0.637 31.682 32.500 -0.302 0.000 0.717 191 K HN 0.358 nan 8.250 nan 0.000 0.438 192 T N 1.983 116.308 114.554 -0.381 0.000 2.674 192 T HA -0.121 4.224 4.350 -0.009 0.000 0.265 192 T C 1.637 176.212 174.700 -0.208 0.000 1.039 192 T CA 1.088 62.968 62.100 -0.368 0.000 1.150 192 T CB -0.141 68.358 68.868 -0.615 0.000 0.864 192 T HN -0.022 nan 8.240 nan 0.000 0.427 193 L N 0.752 121.866 121.223 -0.182 0.000 2.610 193 L HA 0.299 4.634 4.340 -0.009 0.000 0.232 193 L C 1.812 178.644 176.870 -0.064 0.000 1.149 193 L CA 0.570 55.350 54.840 -0.101 0.000 0.872 193 L CB -1.269 40.741 42.059 -0.081 0.000 0.992 193 L HN 0.506 nan 8.230 nan 0.000 0.447 194 G N 0.433 109.188 108.800 -0.074 0.000 2.323 194 G HA2 -0.313 3.641 3.960 -0.009 0.000 0.292 194 G HA3 -0.313 3.641 3.960 -0.009 0.000 0.292 194 G C 0.420 175.315 174.900 -0.009 0.000 1.040 194 G CA 0.106 45.181 45.100 -0.042 0.000 0.942 194 G HN 0.340 nan 8.290 nan 0.000 0.506 195 I N -0.278 120.302 120.570 0.017 0.000 2.556 195 I HA 0.156 4.321 4.170 -0.009 0.000 0.284 195 I C 0.903 177.040 176.117 0.032 0.000 1.114 195 I CA -0.328 61.008 61.300 0.059 0.000 1.418 195 I CB 0.820 38.890 38.000 0.117 0.000 1.394 195 I HN 0.067 nan 8.210 nan 0.000 0.552 196 K N 7.448 127.773 120.400 -0.124 0.000 2.339 196 K HA 0.255 4.570 4.320 -0.009 0.000 0.286 196 K C -1.089 175.369 176.600 -0.237 0.000 1.050 196 K CA 0.136 56.157 56.287 -0.443 0.000 0.956 196 K CB 0.331 32.258 32.500 -0.954 0.000 0.990 196 K HN 0.415 nan 8.250 nan 0.000 0.475 197 Y N 1.128 121.184 120.300 -0.408 0.000 2.677 197 Y HA 0.704 5.248 4.550 -0.009 0.000 0.334 197 Y C -1.361 174.225 175.900 -0.523 0.000 1.154 197 Y CA -1.724 56.253 58.100 -0.205 0.000 1.070 197 Y CB 1.128 39.565 38.460 -0.038 0.000 1.294 197 Y HN 0.284 nan 8.280 nan 0.000 0.475 198 F N 1.519 121.646 119.950 0.295 0.000 3.090 198 F HA 0.465 4.988 4.527 -0.008 0.000 0.381 198 F C 0.004 175.919 175.800 0.191 0.000 1.231 198 F CA -0.726 57.371 58.000 0.161 0.000 1.177 198 F CB 1.533 40.555 39.000 0.037 0.000 1.598 198 F HN 0.746 nan 8.300 nan 0.000 0.589 199 S N 1.995 117.912 115.700 0.360 0.000 2.641 199 S HA 0.248 4.712 4.470 -0.009 0.000 0.261 199 S C 1.501 176.195 174.600 0.155 0.000 1.257 199 S CA -0.770 57.539 58.200 0.183 0.000 0.983 199 S CB 0.767 64.028 63.200 0.102 0.000 0.990 199 S HN 0.473 nan 8.310 nan 0.000 0.572 200 M N 1.313 120.965 119.600 0.087 0.000 2.195 200 M HA -0.104 4.371 4.480 -0.009 0.000 0.260 200 M C 2.521 178.863 176.300 0.070 0.000 1.066 200 M CA 2.227 57.567 55.300 0.067 0.000 1.089 200 M CB -2.404 30.220 32.600 0.039 0.000 1.377 200 M HN 1.051 nan 8.290 nan 0.000 0.411 201 T N -1.330 113.270 114.554 0.076 0.000 2.777 201 T HA -0.139 4.205 4.350 -0.009 0.000 0.266 201 T C 1.613 176.365 174.700 0.085 0.000 1.040 201 T CA 1.633 63.773 62.100 0.068 0.000 1.141 201 T CB -0.034 68.870 68.868 0.059 0.000 0.868 201 T HN 0.261 nan 8.240 nan 0.000 0.444 202 E N 0.676 120.955 120.200 0.132 0.000 2.150 202 E HA 0.022 4.367 4.350 -0.009 0.000 0.193 202 E C 2.292 178.972 176.600 0.133 0.000 0.985 202 E CA 0.747 57.246 56.400 0.166 0.000 0.814 202 E CB -0.516 29.356 29.700 0.287 0.000 0.752 202 E HN 0.433 nan 8.360 nan 0.000 0.466 203 V N 1.425 121.401 119.914 0.103 0.000 2.379 203 V HA -0.212 3.902 4.120 -0.009 0.000 0.245 203 V C 1.440 177.540 176.094 0.010 0.000 1.044 203 V CA 1.819 64.136 62.300 0.028 0.000 1.036 203 V CB -0.367 31.468 31.823 0.020 0.000 0.664 203 V HN 0.243 nan 8.190 nan 0.000 0.453 204 D N -0.072 120.344 120.400 0.027 0.000 2.144 204 D HA -0.170 4.465 4.640 -0.009 0.000 0.200 204 D C 2.134 178.441 176.300 0.012 0.000 0.978 204 D CA 1.214 55.223 54.000 0.016 0.000 0.833 204 D CB -0.082 40.732 40.800 0.023 0.000 0.961 204 D HN 0.397 nan 8.370 nan 0.000 0.470 205 K N 0.374 120.789 120.400 0.026 0.000 2.062 205 K HA -0.013 4.302 4.320 -0.009 0.000 0.205 205 K C 2.042 178.650 176.600 0.013 0.000 1.051 205 K CA 0.618 56.919 56.287 0.023 0.000 0.941 205 K CB 0.168 32.691 32.500 0.038 0.000 0.719 205 K HN 0.109 nan 8.250 nan 0.000 0.440 206 L N -0.762 120.467 121.223 0.010 0.000 2.425 206 L HA 0.260 4.594 4.340 -0.009 0.000 0.215 206 L C 0.713 177.551 176.870 -0.052 0.000 1.065 206 L CA 0.198 55.030 54.840 -0.013 0.000 0.842 206 L CB 0.301 42.357 42.059 -0.004 0.000 1.033 206 L HN 0.385 nan 8.230 nan 0.000 0.474 207 G N 0.486 109.245 108.800 -0.068 0.000 2.692 207 G HA2 -0.215 3.739 3.960 -0.009 0.000 0.686 207 G HA3 -0.215 3.739 3.960 -0.009 0.000 0.686 207 G C 0.020 174.823 174.900 -0.162 0.000 1.243 207 G CA -0.251 44.783 45.100 -0.110 0.000 0.782 207 G HN -0.029 nan 8.290 nan 0.000 0.625 208 I N 2.133 122.572 120.570 -0.218 0.000 2.264 208 I HA 0.040 4.204 4.170 -0.009 0.000 0.248 208 I C 2.718 178.698 176.117 -0.228 0.000 1.111 208 I CA 3.198 64.353 61.300 -0.242 0.000 1.382 208 I CB -0.690 37.148 38.000 -0.270 0.000 1.060 208 I HN 1.016 nan 8.210 nan 0.000 0.418 209 G N -0.128 108.482 108.800 -0.317 0.000 2.491 209 G HA2 -0.386 3.569 3.960 -0.009 0.000 0.218 209 G HA3 -0.386 3.569 3.960 -0.009 0.000 0.218 209 G C 1.776 176.645 174.900 -0.053 0.000 1.180 209 G CA 1.189 46.226 45.100 -0.106 0.000 0.774 209 G HN 0.300 nan 8.290 nan 0.000 0.562 210 K N 0.088 120.428 120.400 -0.100 0.000 2.147 210 K HA 0.004 4.319 4.320 -0.009 0.000 0.205 210 K C 2.555 179.040 176.600 -0.193 0.000 1.049 210 K CA 0.963 57.194 56.287 -0.094 0.000 0.936 210 K CB -0.513 31.945 32.500 -0.070 0.000 0.722 210 K HN 0.222 nan 8.250 nan 0.000 0.446 211 V N 0.444 120.168 119.914 -0.317 0.000 2.270 211 V HA -0.254 3.860 4.120 -0.009 0.000 0.245 211 V C 2.273 178.029 176.094 -0.562 0.000 1.043 211 V CA 1.649 63.550 62.300 -0.666 0.000 1.014 211 V CB -0.428 30.988 31.823 -0.679 0.000 0.645 211 V HN 0.307 nan 8.190 nan 0.000 0.447 212 M N -0.339 119.045 119.600 -0.360 0.000 2.175 212 M HA -0.138 4.337 4.480 -0.009 0.000 0.264 212 M C 2.167 178.225 176.300 -0.402 0.000 1.063 212 M CA 1.564 56.576 55.300 -0.481 0.000 1.119 212 M CB -1.307 31.103 32.600 -0.316 0.000 1.377 212 M HN 0.494 nan 8.290 nan 0.000 0.415 213 E N 0.392 120.511 120.200 -0.135 0.000 2.118 213 E HA -0.226 4.119 4.350 -0.009 0.000 0.195 213 E C 1.857 178.473 176.600 0.026 0.000 0.992 213 E CA 1.538 57.945 56.400 0.011 0.000 0.804 213 E CB 0.131 29.848 29.700 0.027 0.000 0.741 213 E HN 0.554 nan 8.360 nan 0.000 0.458 214 E N -0.978 119.197 120.200 -0.042 0.000 2.122 214 E HA -0.107 4.238 4.350 -0.009 0.000 0.190 214 E C 2.070 178.751 176.600 0.134 0.000 0.977 214 E CA 1.400 57.840 56.400 0.067 0.000 0.820 214 E CB 0.106 29.875 29.700 0.115 0.000 0.770 214 E HN 0.386 nan 8.360 nan 0.000 0.462 215 T N -1.205 113.337 114.554 -0.020 0.000 2.951 215 T HA -0.094 4.251 4.350 -0.009 0.000 0.268 215 T C 1.547 176.393 174.700 0.243 0.000 1.073 215 T CA 0.596 62.762 62.100 0.109 0.000 1.134 215 T CB -0.257 68.589 68.868 -0.038 0.000 0.884 215 T HN -0.039 nan 8.240 nan 0.000 0.479 216 F N 3.081 123.095 119.950 0.108 0.000 2.060 216 F HA 0.045 4.566 4.527 -0.010 0.000 0.295 216 F C 3.170 179.025 175.800 0.092 0.000 1.120 216 F CA 0.809 58.858 58.000 0.081 0.000 1.205 216 F CB -1.349 37.673 39.000 0.036 0.000 0.986 216 F HN 0.363 nan 8.300 nan 0.000 0.470 217 S N -0.458 115.421 115.700 0.297 0.000 2.383 217 S HA -0.336 4.129 4.470 -0.009 0.000 0.229 217 S C 1.992 176.697 174.600 0.176 0.000 1.030 217 S CA 1.359 59.669 58.200 0.184 0.000 1.002 217 S CB -1.780 61.509 63.200 0.149 0.000 0.829 217 S HN 0.481 nan 8.310 nan 0.000 0.467 218 Y N 2.033 122.401 120.300 0.114 0.000 2.315 218 Y HA -0.017 4.528 4.550 -0.009 0.000 0.288 218 Y C 1.761 177.708 175.900 0.078 0.000 1.154 218 Y CA 1.405 59.557 58.100 0.086 0.000 1.229 218 Y CB -0.152 38.366 38.460 0.097 0.000 0.980 218 Y HN 0.245 nan 8.280 nan 0.000 0.540 219 L N -1.465 119.833 121.223 0.125 0.000 2.433 219 L HA 0.077 4.411 4.340 -0.009 0.000 0.200 219 L C 1.226 178.100 176.870 0.008 0.000 1.059 219 L CA 0.232 55.095 54.840 0.038 0.000 0.835 219 L CB 0.011 42.185 42.059 0.191 0.000 1.076 219 L HN 0.016 nan 8.230 nan 0.000 0.481 220 L N -0.310 120.944 121.223 0.052 0.000 2.791 220 L HA 0.293 4.627 4.340 -0.009 0.000 0.239 220 L C 2.036 178.905 176.870 -0.002 0.000 1.203 220 L CA -0.080 54.761 54.840 0.002 0.000 1.002 220 L CB -0.371 41.667 42.059 -0.034 0.000 1.295 220 L HN 0.121 nan 8.230 nan 0.000 0.504 221 G N 2.058 110.859 108.800 0.002 0.000 2.587 221 G HA2 -0.263 3.692 3.960 -0.009 0.000 0.217 221 G HA3 -0.263 3.692 3.960 -0.009 0.000 0.217 221 G C 1.735 176.627 174.900 -0.013 0.000 1.240 221 G CA 1.179 46.280 45.100 0.002 0.000 0.794 221 G HN 0.553 nan 8.290 nan 0.000 0.580 222 R N -0.779 119.705 120.500 -0.027 0.000 2.250 222 R HA 0.328 4.663 4.340 -0.009 0.000 0.194 222 R C 0.856 177.139 176.300 -0.028 0.000 0.927 222 R CA 0.074 56.159 56.100 -0.025 0.000 1.052 222 R CB 0.216 30.500 30.300 -0.027 0.000 1.055 222 R HN 0.211 nan 8.270 nan 0.000 0.537 223 K N 2.193 122.572 120.400 -0.034 0.000 2.450 223 K HA 0.277 4.592 4.320 -0.009 0.000 0.257 223 K C -1.100 175.480 176.600 -0.035 0.000 0.953 223 K CA -0.497 55.770 56.287 -0.032 0.000 0.844 223 K CB 1.620 34.100 32.500 -0.033 0.000 1.103 223 K HN -0.049 nan 8.250 nan 0.000 0.429 224 K N 3.965 124.342 120.400 -0.038 0.000 2.185 224 K HA 0.278 4.593 4.320 -0.009 0.000 0.271 224 K C 0.077 176.651 176.600 -0.043 0.000 1.013 224 K CA -0.392 55.866 56.287 -0.049 0.000 0.943 224 K CB 0.945 33.408 32.500 -0.062 0.000 0.998 224 K HN 0.674 nan 8.250 nan 0.000 0.468 225 R N 0.881 121.353 120.500 -0.046 0.000 2.766 225 R HA 0.439 4.774 4.340 -0.009 0.000 0.270 225 R C -3.288 172.977 176.300 -0.058 0.000 1.035 225 R CA -2.137 53.938 56.100 -0.042 0.000 0.911 225 R CB 0.264 30.551 30.300 -0.023 0.000 1.243 225 R HN 0.258 nan 8.270 nan 0.000 0.460 226 P HA 0.221 nan 4.420 nan 0.000 0.269 226 P C -0.618 176.686 177.300 0.007 0.000 1.215 226 P CA -0.093 62.944 63.100 -0.105 0.000 0.780 226 P CB 0.465 31.999 31.700 -0.277 0.000 0.898 227 I N 1.730 122.335 120.570 0.058 0.000 2.433 227 I HA 0.291 4.456 4.170 -0.009 0.000 0.292 227 I C -0.010 176.237 176.117 0.216 0.000 1.001 227 I CA -0.590 60.785 61.300 0.125 0.000 1.119 227 I CB 1.437 39.486 38.000 0.082 0.000 1.289 227 I HN 0.418 nan 8.210 nan 0.000 0.438 228 H N 6.697 125.876 119.070 0.182 0.000 2.638 228 H HA 0.476 5.027 4.556 -0.008 0.000 0.317 228 H C -1.381 174.027 175.328 0.133 0.000 1.006 228 H CA -0.512 55.656 56.048 0.199 0.000 1.222 228 H CB 1.299 31.247 29.762 0.310 0.000 1.419 228 H HN 0.500 nan 8.280 nan 0.000 0.489 229 L N 4.859 126.045 121.223 -0.061 0.000 2.257 229 L HA 0.374 4.709 4.340 -0.009 0.000 0.290 229 L C -0.562 176.297 176.870 -0.019 0.000 1.044 229 L CA -0.381 54.472 54.840 0.022 0.000 0.810 229 L CB 0.883 42.944 42.059 0.002 0.000 1.193 229 L HN 0.534 nan 8.230 nan 0.000 0.425 230 S N 4.893 120.638 115.700 0.076 0.000 2.438 230 S HA 0.434 4.899 4.470 -0.009 0.000 0.316 230 S C -0.860 173.609 174.600 -0.219 0.000 1.084 230 S CA -0.460 57.711 58.200 -0.049 0.000 1.107 230 S CB 0.337 63.477 63.200 -0.101 0.000 0.981 230 S HN 0.449 nan 8.310 nan 0.000 0.466 231 F N 4.484 124.306 119.950 -0.214 0.000 2.388 231 F HA 0.403 4.925 4.527 -0.008 0.000 0.358 231 F C -0.029 175.661 175.800 -0.184 0.000 1.122 231 F CA -1.289 56.600 58.000 -0.185 0.000 1.056 231 F CB 1.104 40.042 39.000 -0.104 0.000 1.155 231 F HN 0.456 nan 8.300 nan 0.000 0.461 232 D N 4.995 125.374 120.400 -0.035 0.000 2.317 232 D HA 0.127 4.762 4.640 -0.009 0.000 0.234 232 D C 1.073 177.571 176.300 0.330 0.000 1.112 232 D CA 0.025 54.073 54.000 0.079 0.000 0.840 232 D CB 1.819 42.601 40.800 -0.029 0.000 1.078 232 D HN 0.429 nan 8.370 nan 0.000 0.486 233 V N 3.743 123.848 119.914 0.319 0.000 2.453 233 V HA -0.307 3.808 4.120 -0.009 0.000 0.252 233 V C 1.718 177.970 176.094 0.264 0.000 1.068 233 V CA 2.460 64.927 62.300 0.278 0.000 1.070 233 V CB -0.466 31.441 31.823 0.140 0.000 0.664 233 V HN 0.697 nan 8.190 nan 0.000 0.461 234 D N -0.310 120.221 120.400 0.219 0.000 2.378 234 D HA 0.000 4.635 4.640 -0.009 0.000 0.227 234 D C 1.879 178.276 176.300 0.162 0.000 1.012 234 D CA 1.011 55.127 54.000 0.195 0.000 0.905 234 D CB -0.432 40.498 40.800 0.218 0.000 0.895 234 D HN 0.354 nan 8.370 nan 0.000 0.532 235 G N 0.019 108.918 108.800 0.165 0.000 2.448 235 G HA2 0.024 3.978 3.960 -0.009 0.000 0.218 235 G HA3 0.024 3.978 3.960 -0.009 0.000 0.218 235 G C 0.801 175.781 174.900 0.132 0.000 1.135 235 G CA 0.067 45.218 45.100 0.086 0.000 0.784 235 G HN 0.278 nan 8.290 nan 0.000 0.543 236 L N 0.111 121.468 121.223 0.224 0.000 2.454 236 L HA 0.273 4.608 4.340 -0.009 0.000 0.256 236 L C 0.284 177.312 176.870 0.263 0.000 1.136 236 L CA -0.875 54.105 54.840 0.234 0.000 0.804 236 L CB 0.740 42.949 42.059 0.249 0.000 1.181 236 L HN 0.061 nan 8.230 nan 0.000 0.469 237 D N 0.888 121.518 120.400 0.382 0.000 2.382 237 D HA 0.053 4.687 4.640 -0.009 0.000 0.245 237 D C -1.815 174.628 176.300 0.238 0.000 1.120 237 D CA -1.344 52.842 54.000 0.309 0.000 0.890 237 D CB 1.959 42.957 40.800 0.330 0.000 1.201 237 D HN 0.205 nan 8.370 nan 0.000 0.433 238 P HA -0.146 nan 4.420 nan 0.000 0.220 238 P C 1.291 178.581 177.300 -0.016 0.000 1.144 238 P CA 0.411 63.547 63.100 0.060 0.000 0.800 238 P CB 0.270 31.993 31.700 0.037 0.000 0.772 239 V N -2.445 117.381 119.914 -0.147 0.000 3.380 239 V HA -0.107 4.008 4.120 -0.009 0.000 0.268 239 V C 1.245 177.072 176.094 -0.444 0.000 1.168 239 V CA 1.482 63.584 62.300 -0.330 0.000 1.156 239 V CB -0.930 30.607 31.823 -0.477 0.000 0.785 239 V HN -0.042 nan 8.190 nan 0.000 0.487 240 F N 0.215 120.190 119.950 0.041 0.000 2.514 240 F HA 0.202 4.724 4.527 -0.009 0.000 0.281 240 F C 1.516 177.349 175.800 0.054 0.000 1.060 240 F CA 0.889 58.917 58.000 0.047 0.000 1.397 240 F CB -0.159 38.913 39.000 0.119 0.000 1.129 240 F HN 0.165 nan 8.300 nan 0.000 0.620 241 T N -1.082 113.626 114.554 0.257 0.000 3.427 241 T HA 0.270 4.615 4.350 -0.009 0.000 0.306 241 T C -2.071 172.698 174.700 0.116 0.000 1.733 241 T CA -1.662 60.540 62.100 0.171 0.000 1.599 241 T CB 0.699 69.680 68.868 0.188 0.000 0.964 241 T HN -0.094 nan 8.240 nan 0.000 0.701 242 P HA 0.023 nan 4.420 nan 0.000 0.217 242 P C 0.821 178.153 177.300 0.054 0.000 1.151 242 P CA 0.526 63.658 63.100 0.052 0.000 0.828 242 P CB -0.076 31.637 31.700 0.022 0.000 0.788 243 A N 0.908 123.759 122.820 0.052 0.000 2.981 243 A HA 0.363 4.678 4.320 -0.009 0.000 0.280 243 A C 0.070 177.689 177.584 0.059 0.000 1.797 243 A CA 0.387 52.452 52.037 0.047 0.000 1.456 243 A CB -1.318 17.705 19.000 0.038 0.000 1.057 243 A HN 0.232 nan 8.150 nan 0.000 0.602 244 T N -1.220 113.374 114.554 0.066 0.000 2.868 244 T HA 0.526 4.870 4.350 -0.009 0.000 0.306 244 T C 1.259 176.004 174.700 0.075 0.000 1.224 244 T CA -0.088 62.061 62.100 0.081 0.000 1.012 244 T CB 1.560 70.495 68.868 0.112 0.000 1.221 244 T HN 0.382 nan 8.240 nan 0.000 0.499 245 G N 0.482 109.329 108.800 0.077 0.000 2.421 245 G HA2 0.146 4.101 3.960 -0.009 0.000 0.217 245 G HA3 0.146 4.101 3.960 -0.009 0.000 0.217 245 G C 0.403 175.357 174.900 0.089 0.000 1.143 245 G CA 0.451 45.590 45.100 0.064 0.000 0.784 245 G HN 0.735 nan 8.290 nan 0.000 0.541 246 T N 1.858 116.491 114.554 0.133 0.000 3.418 246 T HA 0.409 4.754 4.350 -0.009 0.000 0.315 246 T C -2.943 171.886 174.700 0.215 0.000 1.447 246 T CA -1.005 61.193 62.100 0.163 0.000 1.641 246 T CB 2.150 71.102 68.868 0.138 0.000 0.904 246 T HN -0.060 nan 8.240 nan 0.000 0.640 247 P HA 0.340 nan 4.420 nan 0.000 0.271 247 P C -0.760 176.602 177.300 0.104 0.000 1.220 247 P CA -0.350 62.821 63.100 0.119 0.000 0.768 247 P CB 0.775 32.524 31.700 0.082 0.000 0.848 248 V N 4.287 124.248 119.914 0.079 0.000 2.483 248 V HA 0.220 4.334 4.120 -0.009 0.000 0.297 248 V C 0.438 176.549 176.094 0.028 0.000 1.027 248 V CA -1.018 61.306 62.300 0.039 0.000 0.855 248 V CB 1.723 33.530 31.823 -0.026 0.000 0.995 248 V HN 0.440 nan 8.190 nan 0.000 0.424 249 V N 1.763 121.692 119.914 0.025 0.000 2.872 249 V HA 0.696 4.810 4.120 -0.009 0.000 0.307 249 V C 1.108 177.216 176.094 0.023 0.000 1.072 249 V CA 0.674 62.988 62.300 0.024 0.000 1.148 249 V CB 0.392 32.224 31.823 0.015 0.000 0.954 249 V HN 1.950 nan 8.190 nan 0.000 0.490 250 G N 1.970 110.792 108.800 0.036 0.000 2.325 250 G HA2 0.100 4.055 3.960 -0.009 0.000 0.248 250 G HA3 0.100 4.055 3.960 -0.009 0.000 0.248 250 G C 0.268 175.201 174.900 0.055 0.000 1.108 250 G CA 0.030 45.155 45.100 0.042 0.000 0.881 250 G HN 1.769 nan 8.290 nan 0.000 0.494 251 G N -1.224 107.629 108.800 0.089 0.000 2.671 251 G HA2 0.750 4.705 3.960 -0.009 0.000 0.275 251 G HA3 0.750 4.705 3.960 -0.009 0.000 0.275 251 G C 0.500 175.474 174.900 0.124 0.000 1.368 251 G CA -1.175 43.984 45.100 0.100 0.000 1.044 251 G HN 0.660 nan 8.290 nan 0.000 0.543 252 L N 0.624 121.912 121.223 0.109 0.000 2.467 252 L HA 0.274 4.609 4.340 -0.009 0.000 0.270 252 L C 1.215 178.142 176.870 0.095 0.000 1.205 252 L CA -0.394 54.495 54.840 0.081 0.000 0.828 252 L CB 0.989 43.084 42.059 0.060 0.000 1.101 252 L HN 0.635 nan 8.230 nan 0.000 0.479 253 S N 0.455 116.156 115.700 0.002 0.000 2.693 253 S HA 0.139 4.603 4.470 -0.009 0.000 0.276 253 S C 0.726 175.022 174.600 -0.506 0.000 1.192 253 S CA -0.577 57.495 58.200 -0.214 0.000 0.994 253 S CB 0.696 63.873 63.200 -0.039 0.000 1.012 253 S HN 0.551 nan 8.310 nan 0.000 0.550 254 Y N 1.340 120.870 120.300 -1.284 0.000 2.165 254 Y HA -0.103 4.440 4.550 -0.011 0.000 0.286 254 Y C 2.546 178.244 175.900 -0.336 0.000 1.155 254 Y CA 1.780 59.395 58.100 -0.808 0.000 1.164 254 Y CB -0.256 37.729 38.460 -0.792 0.000 0.978 254 Y HN 0.677 nan 8.280 nan 0.000 0.513 255 R N -0.113 120.283 120.500 -0.175 0.000 2.075 255 R HA -0.141 4.193 4.340 -0.009 0.000 0.232 255 R C 2.208 178.461 176.300 -0.078 0.000 1.126 255 R CA 1.728 57.772 56.100 -0.093 0.000 0.963 255 R CB -0.232 30.061 30.300 -0.011 0.000 0.858 255 R HN 0.448 nan 8.270 nan 0.000 0.435 256 E N -0.560 119.590 120.200 -0.083 0.000 2.072 256 E HA -0.097 4.247 4.350 -0.009 0.000 0.191 256 E C 2.055 178.663 176.600 0.014 0.000 0.985 256 E CA 1.007 57.391 56.400 -0.028 0.000 0.801 256 E CB -0.114 29.563 29.700 -0.037 0.000 0.750 256 E HN 0.463 nan 8.360 nan 0.000 0.452 257 G N 1.187 109.962 108.800 -0.042 0.000 2.418 257 G HA2 -0.246 3.709 3.960 -0.009 0.000 0.217 257 G HA3 -0.246 3.709 3.960 -0.009 0.000 0.217 257 G C 1.552 176.429 174.900 -0.038 0.000 1.158 257 G CA 0.478 45.596 45.100 0.030 0.000 0.771 257 G HN 0.098 nan 8.290 nan 0.000 0.545 258 L N -1.136 119.981 121.223 -0.175 0.000 2.083 258 L HA -0.059 4.275 4.340 -0.009 0.000 0.209 258 L C 2.580 179.423 176.870 -0.045 0.000 1.083 258 L CA 1.121 55.856 54.840 -0.174 0.000 0.752 258 L CB -0.434 41.464 42.059 -0.268 0.000 0.899 258 L HN 0.302 nan 8.230 nan 0.000 0.433 259 Y N 0.746 120.987 120.300 -0.098 0.000 2.181 259 Y HA -0.246 4.298 4.550 -0.010 0.000 0.288 259 Y C 2.397 178.275 175.900 -0.037 0.000 1.146 259 Y CA 1.423 59.488 58.100 -0.058 0.000 1.164 259 Y CB -0.055 38.368 38.460 -0.061 0.000 0.982 259 Y HN -0.012 nan 8.280 nan 0.000 0.515 260 I N -0.244 120.380 120.570 0.091 0.000 2.069 260 I HA -0.437 3.728 4.170 -0.009 0.000 0.237 260 I C 2.529 178.635 176.117 -0.019 0.000 1.053 260 I CA 2.360 63.673 61.300 0.023 0.000 1.311 260 I CB -0.946 37.090 38.000 0.061 0.000 1.030 260 I HN 0.351 nan 8.210 nan 0.000 0.398 261 T N -1.540 113.022 114.554 0.013 0.000 2.737 261 T HA -0.254 4.090 4.350 -0.009 0.000 0.269 261 T C 1.657 176.333 174.700 -0.040 0.000 1.040 261 T CA 1.697 63.790 62.100 -0.012 0.000 1.142 261 T CB -0.613 68.227 68.868 -0.046 0.000 0.861 261 T HN 0.409 nan 8.240 nan 0.000 0.456 262 E N 0.641 120.787 120.200 -0.091 0.000 2.077 262 E HA -0.130 4.215 4.350 -0.009 0.000 0.193 262 E C 2.571 179.133 176.600 -0.064 0.000 0.989 262 E CA 1.077 57.425 56.400 -0.087 0.000 0.800 262 E CB -0.024 29.581 29.700 -0.159 0.000 0.746 262 E HN 0.447 nan 8.360 nan 0.000 0.452 263 E N 0.388 120.489 120.200 -0.165 0.000 2.150 263 E HA -0.141 4.204 4.350 -0.009 0.000 0.193 263 E C 2.018 178.716 176.600 0.163 0.000 0.985 263 E CA 0.500 56.879 56.400 -0.035 0.000 0.814 263 E CB -0.012 29.645 29.700 -0.072 0.000 0.752 263 E HN 0.287 nan 8.360 nan 0.000 0.466 264 I N 0.357 121.024 120.570 0.162 0.000 2.286 264 I HA -0.265 3.900 4.170 -0.009 0.000 0.248 264 I C 2.313 178.444 176.117 0.023 0.000 1.115 264 I CA 1.006 62.404 61.300 0.163 0.000 1.392 264 I CB -1.187 36.873 38.000 0.100 0.000 1.065 264 I HN 0.117 nan 8.210 nan 0.000 0.418 265 Y N 2.350 122.604 120.300 -0.076 0.000 2.145 265 Y HA -0.236 4.309 4.550 -0.008 0.000 0.286 265 Y C 2.575 178.439 175.900 -0.060 0.000 1.145 265 Y CA 1.767 59.817 58.100 -0.084 0.000 1.148 265 Y CB -0.388 38.025 38.460 -0.077 0.000 0.981 265 Y HN 0.037 nan 8.280 nan 0.000 0.507 266 K N -0.661 119.631 120.400 -0.180 0.000 2.160 266 K HA -0.203 4.111 4.320 -0.009 0.000 0.206 266 K C 2.034 178.470 176.600 -0.275 0.000 1.047 266 K CA 2.040 58.188 56.287 -0.232 0.000 0.930 266 K CB -0.407 32.041 32.500 -0.087 0.000 0.720 266 K HN 0.607 nan 8.250 nan 0.000 0.450 267 T N -3.202 111.178 114.554 -0.289 0.000 2.951 267 T HA 0.017 4.362 4.350 -0.009 0.000 0.268 267 T C 1.583 176.121 174.700 -0.270 0.000 1.073 267 T CA 0.972 62.872 62.100 -0.334 0.000 1.134 267 T CB -0.138 68.431 68.868 -0.498 0.000 0.884 267 T HN 0.365 nan 8.240 nan 0.000 0.479 268 G N 0.840 109.474 108.800 -0.277 0.000 2.162 268 G HA2 -0.188 3.767 3.960 -0.009 0.000 0.260 268 G HA3 -0.188 3.767 3.960 -0.009 0.000 0.260 268 G C 0.433 175.257 174.900 -0.128 0.000 0.976 268 G CA 0.338 45.307 45.100 -0.218 0.000 0.655 268 G HN 0.521 nan 8.290 nan 0.000 0.533 269 L N -0.172 120.969 121.223 -0.135 0.000 2.640 269 L HA 0.481 4.816 4.340 -0.009 0.000 0.230 269 L C 1.242 178.082 176.870 -0.050 0.000 1.123 269 L CA -0.372 54.411 54.840 -0.094 0.000 0.900 269 L CB -0.023 41.966 42.059 -0.116 0.000 1.146 269 L HN 0.373 nan 8.230 nan 0.000 0.484 270 L N -0.511 120.682 121.223 -0.050 0.000 2.562 270 L HA 0.034 4.369 4.340 -0.009 0.000 0.271 270 L C 1.317 178.189 176.870 0.003 0.000 1.167 270 L CA 0.742 55.554 54.840 -0.046 0.000 0.917 270 L CB 0.622 42.599 42.059 -0.137 0.000 1.187 270 L HN 0.134 nan 8.230 nan 0.000 0.482 271 S N 2.574 118.303 115.700 0.049 0.000 2.524 271 S HA 0.482 4.947 4.470 -0.009 0.000 0.222 271 S C 0.429 175.023 174.600 -0.010 0.000 1.040 271 S CA 0.282 58.557 58.200 0.125 0.000 0.915 271 S CB 0.120 63.459 63.200 0.231 0.000 0.831 271 S HN 0.856 nan 8.310 nan 0.000 0.492 272 G N 0.977 109.660 108.800 -0.196 0.000 2.690 272 G HA2 0.624 4.579 3.960 -0.009 0.000 0.293 272 G HA3 0.624 4.579 3.960 -0.009 0.000 0.293 272 G C -2.123 172.449 174.900 -0.546 0.000 1.399 272 G CA -0.394 44.403 45.100 -0.506 0.000 0.890 272 G HN 0.287 nan 8.290 nan 0.000 0.485 273 L N 0.963 121.921 121.223 -0.441 0.000 2.549 273 L HA 0.551 4.885 4.340 -0.009 0.000 0.259 273 L C -1.866 174.911 176.870 -0.156 0.000 0.934 273 L CA -0.693 53.964 54.840 -0.306 0.000 0.865 273 L CB 2.423 44.399 42.059 -0.138 0.000 1.352 273 L HN 0.529 nan 8.230 nan 0.000 0.410 274 D N 5.280 125.631 120.400 -0.082 0.000 2.646 274 D HA 0.500 5.135 4.640 -0.009 0.000 0.245 274 D C -0.381 175.940 176.300 0.035 0.000 1.099 274 D CA -0.230 53.778 54.000 0.014 0.000 0.849 274 D CB 2.971 43.809 40.800 0.064 0.000 1.448 274 D HN 0.288 nan 8.370 nan 0.000 0.489 275 I N 2.857 123.451 120.570 0.040 0.000 2.502 275 I HA 0.218 4.383 4.170 -0.009 0.000 0.276 275 I C -0.063 176.086 176.117 0.054 0.000 1.057 275 I CA -0.349 60.974 61.300 0.038 0.000 1.163 275 I CB 0.435 38.433 38.000 -0.004 0.000 1.288 275 I HN 0.168 nan 8.210 nan 0.000 0.479 276 M N 4.097 123.736 119.600 0.066 0.000 2.573 276 M HA 0.394 4.869 4.480 -0.009 0.000 0.309 276 M C 0.859 177.213 176.300 0.090 0.000 1.202 276 M CA -0.178 55.166 55.300 0.073 0.000 0.975 276 M CB 0.890 33.519 32.600 0.049 0.000 1.600 276 M HN 0.322 nan 8.290 nan 0.000 0.479 277 E N -1.176 119.081 120.200 0.095 0.000 3.070 277 E HA -0.126 4.219 4.350 -0.009 0.000 0.285 277 E C -0.806 175.845 176.600 0.084 0.000 0.972 277 E CA 0.296 56.756 56.400 0.099 0.000 0.915 277 E CB -2.341 27.436 29.700 0.128 0.000 1.466 277 E HN 0.492 nan 8.360 nan 0.000 0.432 278 V N 2.299 122.255 119.914 0.070 0.000 2.370 278 V HA 0.110 4.225 4.120 -0.009 0.000 0.257 278 V C 0.655 176.778 176.094 0.049 0.000 1.064 278 V CA -0.259 62.076 62.300 0.058 0.000 0.975 278 V CB 0.709 32.559 31.823 0.046 0.000 1.067 278 V HN 0.137 nan 8.190 nan 0.000 0.485 279 N N 7.798 126.526 118.700 0.046 0.000 2.589 279 N HA 0.334 5.068 4.740 -0.009 0.000 0.232 279 N C -1.797 173.730 175.510 0.028 0.000 1.015 279 N CA -2.233 50.836 53.050 0.032 0.000 0.931 279 N CB 1.953 40.455 38.487 0.026 0.000 1.150 279 N HN 0.197 nan 8.380 nan 0.000 0.512 280 P HA -0.089 nan 4.420 nan 0.000 0.223 280 P C 0.993 178.303 177.300 0.016 0.000 1.144 280 P CA 1.239 64.352 63.100 0.022 0.000 0.783 280 P CB 0.191 31.904 31.700 0.021 0.000 0.771 281 T N -4.197 110.366 114.554 0.014 0.000 3.100 281 T HA 0.092 4.436 4.350 -0.009 0.000 0.253 281 T C 1.200 175.906 174.700 0.009 0.000 1.118 281 T CA 0.298 62.404 62.100 0.009 0.000 1.058 281 T CB -0.865 68.005 68.868 0.004 0.000 0.953 281 T HN 0.049 nan 8.240 nan 0.000 0.515 282 L N 1.286 122.517 121.223 0.013 0.000 2.653 282 L HA 0.412 4.747 4.340 -0.009 0.000 0.231 282 L C 1.369 178.248 176.870 0.016 0.000 1.153 282 L CA -0.598 54.251 54.840 0.014 0.000 0.933 282 L CB -0.170 41.900 42.059 0.019 0.000 1.175 282 L HN 0.344 nan 8.230 nan 0.000 0.473 283 G N 0.320 109.128 108.800 0.014 0.000 2.360 283 G HA2 0.045 4.000 3.960 -0.009 0.000 0.279 283 G HA3 0.045 4.000 3.960 -0.009 0.000 0.279 283 G C 0.811 175.715 174.900 0.007 0.000 1.189 283 G CA -0.318 44.789 45.100 0.012 0.000 0.941 283 G HN 0.137 nan 8.290 nan 0.000 0.445 284 K N 1.144 121.547 120.400 0.005 0.000 2.211 284 K HA -0.077 4.238 4.320 -0.009 0.000 0.204 284 K C 0.996 177.596 176.600 -0.001 0.000 1.047 284 K CA 1.539 57.827 56.287 0.001 0.000 0.935 284 K CB 0.022 32.522 32.500 -0.001 0.000 0.728 284 K HN 0.654 nan 8.250 nan 0.000 0.452 285 T N -4.610 109.944 114.554 -0.001 0.000 2.864 285 T HA 0.299 4.644 4.350 -0.009 0.000 0.299 285 T C -2.553 172.147 174.700 -0.000 0.000 1.166 285 T CA -1.659 60.440 62.100 -0.002 0.000 1.007 285 T CB 1.839 70.704 68.868 -0.006 0.000 1.219 285 T HN -0.282 nan 8.240 nan 0.000 0.506 286 P HA -0.024 nan 4.420 nan 0.000 0.222 286 P C 1.355 178.656 177.300 0.001 0.000 1.147 286 P CA 0.543 63.644 63.100 0.002 0.000 0.790 286 P CB 0.220 31.920 31.700 0.001 0.000 0.780 287 E N 0.347 120.546 120.200 -0.003 0.000 2.152 287 E HA -0.164 4.181 4.350 -0.009 0.000 0.192 287 E C 1.593 178.191 176.600 -0.004 0.000 0.983 287 E CA 1.008 57.404 56.400 -0.005 0.000 0.818 287 E CB -0.094 29.600 29.700 -0.011 0.000 0.758 287 E HN 0.351 nan 8.360 nan 0.000 0.467 288 E N -0.016 120.183 120.200 -0.002 0.000 2.204 288 E HA -0.092 4.253 4.350 -0.009 0.000 0.194 288 E C 2.153 178.761 176.600 0.014 0.000 0.989 288 E CA 0.672 57.073 56.400 0.002 0.000 0.824 288 E CB 0.284 29.985 29.700 0.001 0.000 0.756 288 E HN 0.096 nan 8.360 nan 0.000 0.477 289 V N 0.948 120.869 119.914 0.013 0.000 2.283 289 V HA -0.202 3.913 4.120 -0.009 0.000 0.243 289 V C 2.316 178.422 176.094 0.020 0.000 1.039 289 V CA 2.001 64.312 62.300 0.018 0.000 1.016 289 V CB -0.588 31.244 31.823 0.015 0.000 0.650 289 V HN 0.272 nan 8.190 nan 0.000 0.449 290 T N -0.349 114.213 114.554 0.013 0.000 2.759 290 T HA -0.255 4.089 4.350 -0.009 0.000 0.269 290 T C 2.033 176.744 174.700 0.018 0.000 1.042 290 T CA 1.795 63.903 62.100 0.013 0.000 1.140 290 T CB -0.277 68.594 68.868 0.006 0.000 0.864 290 T HN 0.331 nan 8.240 nan 0.000 0.455 291 R N 0.354 120.864 120.500 0.016 0.000 2.080 291 R HA -0.131 4.203 4.340 -0.009 0.000 0.236 291 R C 2.501 178.834 176.300 0.054 0.000 1.137 291 R CA 1.922 58.035 56.100 0.021 0.000 0.943 291 R CB -0.615 29.692 30.300 0.012 0.000 0.846 291 R HN 0.325 nan 8.270 nan 0.000 0.431 292 T N 0.695 115.284 114.554 0.058 0.000 2.622 292 T HA -0.134 4.211 4.350 -0.009 0.000 0.266 292 T C 1.925 176.658 174.700 0.055 0.000 1.047 292 T CA 1.624 63.768 62.100 0.073 0.000 1.159 292 T CB -0.384 68.522 68.868 0.063 0.000 0.863 292 T HN 0.038 nan 8.240 nan 0.000 0.422 293 V N 2.652 122.590 119.914 0.039 0.000 2.278 293 V HA -0.272 3.843 4.120 -0.009 0.000 0.251 293 V C 2.519 178.630 176.094 0.027 0.000 1.062 293 V CA 1.872 64.188 62.300 0.027 0.000 1.038 293 V CB -0.710 31.126 31.823 0.022 0.000 0.646 293 V HN 0.458 nan 8.190 nan 0.000 0.447 294 N N 0.068 118.791 118.700 0.038 0.000 2.166 294 N HA -0.150 4.584 4.740 -0.009 0.000 0.186 294 N C 2.081 177.645 175.510 0.090 0.000 1.019 294 N CA 2.091 55.171 53.050 0.050 0.000 0.856 294 N CB -0.549 37.965 38.487 0.044 0.000 0.993 294 N HN 0.754 nan 8.380 nan 0.000 0.426 295 T N -1.708 112.921 114.554 0.126 0.000 2.942 295 T HA 0.147 4.491 4.350 -0.009 0.000 0.265 295 T C 1.966 176.663 174.700 -0.006 0.000 1.062 295 T CA 1.061 63.279 62.100 0.198 0.000 1.139 295 T CB -0.180 68.885 68.868 0.328 0.000 0.883 295 T HN 0.120 nan 8.240 nan 0.000 0.468 296 A N 1.111 123.908 122.820 -0.038 0.000 1.902 296 A HA 0.096 4.411 4.320 -0.009 0.000 0.217 296 A C 2.628 180.152 177.584 -0.101 0.000 1.181 296 A CA 1.625 53.589 52.037 -0.121 0.000 0.623 296 A CB -1.144 17.814 19.000 -0.070 0.000 0.818 296 A HN 0.416 nan 8.150 nan 0.000 0.443 297 V N -0.149 119.740 119.914 -0.041 0.000 2.343 297 V HA -0.267 3.848 4.120 -0.009 0.000 0.247 297 V C 3.046 179.117 176.094 -0.038 0.000 1.051 297 V CA 2.023 64.305 62.300 -0.029 0.000 1.036 297 V CB -1.108 30.713 31.823 -0.004 0.000 0.654 297 V HN 0.623 nan 8.190 nan 0.000 0.451 298 A N -0.646 122.156 122.820 -0.029 0.000 1.930 298 A HA -0.120 4.195 4.320 -0.009 0.000 0.217 298 A C 2.197 179.702 177.584 -0.132 0.000 1.175 298 A CA 1.568 53.577 52.037 -0.047 0.000 0.627 298 A CB -0.460 18.554 19.000 0.024 0.000 0.815 298 A HN 0.499 nan 8.150 nan 0.000 0.443 299 L N -0.666 120.440 121.223 -0.196 0.000 2.046 299 L HA -0.158 4.177 4.340 -0.009 0.000 0.208 299 L C 2.815 179.572 176.870 -0.188 0.000 1.077 299 L CA 1.777 56.452 54.840 -0.274 0.000 0.747 299 L CB -0.737 41.031 42.059 -0.485 0.000 0.896 299 L HN 0.360 nan 8.230 nan 0.000 0.432 300 T N 0.113 114.592 114.554 -0.125 0.000 2.708 300 T HA -0.160 4.185 4.350 -0.009 0.000 0.266 300 T C 1.937 176.674 174.700 0.062 0.000 1.037 300 T CA 1.177 63.268 62.100 -0.015 0.000 1.146 300 T CB -0.268 68.607 68.868 0.012 0.000 0.865 300 T HN 0.189 nan 8.240 nan 0.000 0.435 301 L N 0.896 122.122 121.223 0.005 0.000 2.131 301 L HA -0.089 4.246 4.340 -0.009 0.000 0.210 301 L C 2.878 179.712 176.870 -0.059 0.000 1.092 301 L CA 0.938 55.779 54.840 0.000 0.000 0.759 301 L CB -0.642 41.400 42.059 -0.028 0.000 0.903 301 L HN 0.299 nan 8.230 nan 0.000 0.435 302 S N -0.689 114.948 115.700 -0.105 0.000 2.368 302 S HA -0.191 4.274 4.470 -0.009 0.000 0.224 302 S C 2.130 176.615 174.600 -0.191 0.000 1.029 302 S CA 1.352 59.463 58.200 -0.148 0.000 0.988 302 S CB -0.238 62.873 63.200 -0.147 0.000 0.838 302 S HN 0.520 nan 8.310 nan 0.000 0.462 303 C N 0.590 119.762 119.300 -0.212 0.000 2.419 303 C HA 0.070 4.524 4.460 -0.009 0.000 0.281 303 C C 1.385 176.045 174.990 -0.550 0.000 1.336 303 C CA 0.305 59.111 59.018 -0.354 0.000 1.770 303 C CB -1.672 25.763 27.740 -0.509 0.000 1.929 303 C HN 0.609 nan 8.230 nan 0.000 0.509 304 F N 0.224 120.009 119.950 -0.275 0.000 2.837 304 F HA 0.431 4.952 4.527 -0.010 0.000 0.298 304 F C 1.522 177.041 175.800 -0.468 0.000 1.161 304 F CA 0.600 58.345 58.000 -0.424 0.000 1.353 304 F CB -0.231 38.432 39.000 -0.563 0.000 0.951 304 F HN 0.288 nan 8.300 nan 0.000 0.508 305 G N -0.625 107.652 108.800 -0.872 0.000 2.307 305 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.210 305 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.210 305 G C 0.453 175.063 174.900 -0.483 0.000 1.005 305 G CA -0.275 44.209 45.100 -1.027 0.000 0.634 305 G HN 0.183 nan 8.290 nan 0.000 0.496 306 T N 3.002 117.393 114.554 -0.271 0.000 2.817 306 T HA 0.470 4.815 4.350 -0.009 0.000 0.295 306 T C 0.249 174.872 174.700 -0.129 0.000 0.958 306 T CA 0.634 62.648 62.100 -0.143 0.000 1.157 306 T CB 0.890 69.704 68.868 -0.089 0.000 0.898 306 T HN 0.482 nan 8.240 nan 0.000 0.536 307 K N 2.447 122.803 120.400 -0.072 0.000 2.267 307 K HA 0.450 4.765 4.320 -0.009 0.000 0.246 307 K C 1.014 177.605 176.600 -0.015 0.000 0.954 307 K CA -1.035 55.231 56.287 -0.035 0.000 0.824 307 K CB 1.896 34.396 32.500 0.001 0.000 1.167 307 K HN 0.319 nan 8.250 nan 0.000 0.431 308 R N 1.146 121.644 120.500 -0.003 0.000 2.193 308 R HA -0.109 4.225 4.340 -0.009 0.000 0.213 308 R C 1.518 177.827 176.300 0.015 0.000 1.055 308 R CA 1.253 57.359 56.100 0.009 0.000 0.995 308 R CB 0.101 30.413 30.300 0.020 0.000 0.893 308 R HN 0.731 nan 8.270 nan 0.000 0.459 309 E N -0.005 120.206 120.200 0.018 0.000 2.347 309 E HA 0.048 4.393 4.350 -0.009 0.000 0.196 309 E C 0.666 177.271 176.600 0.008 0.000 1.008 309 E CA 0.555 56.965 56.400 0.017 0.000 0.852 309 E CB 0.171 29.886 29.700 0.025 0.000 0.783 309 E HN 0.213 nan 8.360 nan 0.000 0.505 310 G N 0.110 108.917 108.800 0.011 0.000 2.423 310 G HA2 -0.054 3.900 3.960 -0.009 0.000 0.684 310 G HA3 -0.054 3.900 3.960 -0.009 0.000 0.684 310 G C -1.497 173.424 174.900 0.037 0.000 1.309 310 G CA -0.404 44.701 45.100 0.008 0.000 0.950 310 G HN 0.147 nan 8.290 nan 0.000 0.587 311 N N -0.053 118.676 118.700 0.049 0.000 2.610 311 N HA 0.717 5.451 4.740 -0.009 0.000 0.264 311 N C -1.207 174.393 175.510 0.150 0.000 1.348 311 N CA -0.197 52.914 53.050 0.102 0.000 0.819 311 N CB 2.035 40.547 38.487 0.041 0.000 1.521 311 N HN 1.121 nan 8.380 nan 0.000 0.497 312 H N -1.164 117.895 119.070 -0.017 0.000 3.094 312 H HA 0.347 4.903 4.556 0.001 0.000 0.346 312 H C -1.257 174.150 175.328 0.131 0.000 1.238 312 H CA -0.635 55.414 56.048 0.002 0.000 1.209 312 H CB 0.875 30.521 29.762 -0.194 0.000 1.911 312 H HN 0.139 nan 8.280 nan 0.000 0.540 313 K N 3.050 123.539 120.400 0.149 0.000 2.350 313 K HA 0.232 4.547 4.320 -0.009 0.000 0.279 313 K C -2.178 174.417 176.600 -0.009 0.000 1.027 313 K CA -1.433 54.876 56.287 0.035 0.000 0.969 313 K CB 0.915 33.468 32.500 0.088 0.000 0.954 313 K HN 0.538 nan 8.250 nan 0.000 0.474 314 P HA 0.147 nan 4.420 nan 0.000 0.276 314 P C -0.900 176.397 177.300 -0.005 0.000 1.252 314 P CA -0.087 62.985 63.100 -0.047 0.000 0.802 314 P CB 0.516 32.180 31.700 -0.060 0.000 1.035 315 E N -2.482 117.724 120.200 0.011 0.000 2.868 315 E HA -0.123 4.222 4.350 -0.009 0.000 0.278 315 E C -0.767 175.809 176.600 -0.040 0.000 1.009 315 E CA 0.771 57.167 56.400 -0.008 0.000 0.856 315 E CB -2.505 27.184 29.700 -0.017 0.000 1.428 315 E HN 0.452 nan 8.360 nan 0.000 0.423 316 T N 0.669 115.191 114.554 -0.052 0.000 3.078 316 T HA 0.161 4.506 4.350 -0.009 0.000 0.328 316 T C -1.031 173.517 174.700 -0.253 0.000 0.987 316 T CA -0.832 61.143 62.100 -0.208 0.000 1.049 316 T CB 1.126 69.781 68.868 -0.356 0.000 1.011 316 T HN 0.091 nan 8.240 nan 0.000 0.463 317 D N 1.603 121.910 120.400 -0.155 0.000 2.358 317 D HA 0.112 4.746 4.640 -0.009 0.000 0.258 317 D C 0.269 176.486 176.300 -0.138 0.000 1.223 317 D CA -0.083 53.883 54.000 -0.058 0.000 0.886 317 D CB 0.547 41.336 40.800 -0.019 0.000 1.120 317 D HN 0.498 nan 8.370 nan 0.000 0.482 318 Y N 2.516 122.835 120.300 0.033 0.000 2.475 318 Y HA 0.125 4.673 4.550 -0.003 0.000 0.289 318 Y C 1.088 176.993 175.900 0.008 0.000 1.121 318 Y CA 0.106 58.219 58.100 0.021 0.000 1.257 318 Y CB 0.156 38.625 38.460 0.014 0.000 1.026 318 Y HN 0.279 nan 8.280 nan 0.000 0.555 319 L N 0.000 121.303 121.223 0.134 0.000 2.949 319 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 319 L CA 0.000 54.885 54.840 0.075 0.000 0.813 319 L CB 0.000 42.093 42.059 0.057 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502