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 2vlr_1_F DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.750 174.900 -0.250 0.000 0.946 1 G CA 0.000 45.034 45.100 -0.109 0.000 0.502 2 S N -0.322 115.206 115.700 -0.287 0.000 2.601 2 S HA 0.680 5.150 4.470 -0.000 0.000 0.271 2 S C -0.543 173.742 174.600 -0.525 0.000 1.305 2 S CA -0.026 58.010 58.200 -0.272 0.000 1.022 2 S CB 0.733 63.852 63.200 -0.134 0.000 0.940 2 S HN 0.559 nan 8.310 nan 0.000 0.525 3 H N -0.462 118.603 119.070 -0.008 0.000 2.977 3 H HA 0.685 5.241 4.556 -0.000 0.000 0.350 3 H C -0.622 174.691 175.328 -0.026 0.000 1.238 3 H CA -0.771 55.253 56.048 -0.041 0.000 1.124 3 H CB 1.861 31.543 29.762 -0.133 0.000 1.866 3 H HN 0.662 nan 8.280 nan 0.000 0.550 4 S N 1.105 116.890 115.700 0.142 0.000 2.550 4 S HA 0.539 5.009 4.470 -0.000 0.000 0.270 4 S C -1.265 173.416 174.600 0.134 0.000 1.145 4 S CA -0.974 57.295 58.200 0.114 0.000 0.852 4 S CB 1.835 65.087 63.200 0.088 0.000 1.119 4 S HN 0.627 nan 8.310 nan 0.000 0.465 5 M N 2.668 122.363 119.600 0.158 0.000 2.259 5 M HA 0.608 5.088 4.480 -0.000 0.000 0.304 5 M C -1.477 174.905 176.300 0.137 0.000 1.019 5 M CA -0.391 55.022 55.300 0.187 0.000 0.922 5 M CB 1.506 34.262 32.600 0.260 0.000 1.600 5 M HN 0.819 nan 8.290 nan 0.000 0.433 6 R N 3.493 124.005 120.500 0.020 0.000 2.744 6 R HA 0.485 4.825 4.340 -0.000 0.000 0.279 6 R C -2.031 173.942 176.300 -0.546 0.000 0.977 6 R CA -0.659 55.299 56.100 -0.237 0.000 0.906 6 R CB 2.026 32.064 30.300 -0.436 0.000 1.197 6 R HN 0.668 nan 8.270 nan 0.000 0.463 7 Y N 0.991 120.932 120.300 -0.599 0.000 2.364 7 Y HA 0.477 5.027 4.550 -0.000 0.000 0.340 7 Y C -0.404 174.759 175.900 -1.227 0.000 0.975 7 Y CA -0.587 57.025 58.100 -0.813 0.000 1.089 7 Y CB 1.584 39.541 38.460 -0.838 0.000 1.192 7 Y HN 0.379 nan 8.280 nan 0.000 0.454 8 F N 3.948 123.519 119.950 -0.631 0.000 2.477 8 F HA 0.544 5.071 4.527 -0.000 0.000 0.335 8 F C -1.205 174.182 175.800 -0.689 0.000 1.130 8 F CA -1.004 56.695 58.000 -0.502 0.000 0.948 8 F CB 0.934 39.791 39.000 -0.238 0.000 1.154 8 F HN 0.212 nan 8.300 nan 0.000 0.439 9 F N 0.986 120.970 119.950 0.056 0.000 2.449 9 F HA 0.562 5.089 4.527 -0.000 0.000 0.342 9 F C 0.012 175.798 175.800 -0.022 0.000 1.127 9 F CA -0.960 57.031 58.000 -0.014 0.000 0.975 9 F CB 1.928 41.002 39.000 0.124 0.000 1.146 9 F HN 0.220 nan 8.300 nan 0.000 0.444 10 T N 1.491 116.076 114.554 0.051 0.000 2.779 10 T HA 0.412 4.762 4.350 -0.000 0.000 0.280 10 T C -0.537 174.247 174.700 0.139 0.000 0.987 10 T CA -0.721 61.421 62.100 0.070 0.000 0.966 10 T CB 1.453 70.330 68.868 0.015 0.000 0.933 10 T HN 0.523 nan 8.240 nan 0.000 0.442 11 S N 2.941 118.776 115.700 0.224 0.000 2.596 11 S HA 0.644 5.114 4.470 -0.000 0.000 0.318 11 S C -0.741 173.985 174.600 0.209 0.000 1.097 11 S CA -0.569 57.816 58.200 0.308 0.000 1.080 11 S CB 0.308 63.740 63.200 0.387 0.000 0.991 11 S HN 0.489 nan 8.310 nan 0.000 0.471 12 V N 4.876 124.898 119.914 0.179 0.000 2.487 12 V HA 0.604 4.724 4.120 -0.000 0.000 0.298 12 V C 0.228 176.396 176.094 0.124 0.000 1.028 12 V CA -0.844 61.533 62.300 0.130 0.000 0.860 12 V CB 1.652 33.522 31.823 0.079 0.000 0.991 12 V HN 0.932 nan 8.190 nan 0.000 0.427 13 S N 5.880 121.657 115.700 0.127 0.000 2.654 13 S HA 0.817 5.287 4.470 -0.000 0.000 0.283 13 S C -0.396 174.250 174.600 0.076 0.000 1.180 13 S CA -0.928 57.341 58.200 0.115 0.000 1.021 13 S CB 1.729 65.019 63.200 0.150 0.000 1.018 13 S HN 0.806 nan 8.310 nan 0.000 0.532 14 R N -0.206 120.332 120.500 0.064 0.000 2.837 14 R HA 0.582 4.922 4.340 -0.000 0.000 0.271 14 R C -3.367 172.956 176.300 0.039 0.000 0.993 14 R CA -2.396 53.727 56.100 0.039 0.000 0.931 14 R CB -0.477 29.841 30.300 0.030 0.000 1.206 14 R HN 0.356 nan 8.270 nan 0.000 0.474 15 P HA -0.004 nan 4.420 nan 0.000 0.262 15 P C 0.278 177.595 177.300 0.028 0.000 1.182 15 P CA 0.604 63.720 63.100 0.027 0.000 0.761 15 P CB 0.215 31.923 31.700 0.014 0.000 0.795 16 G N 3.975 112.795 108.800 0.032 0.000 2.020 16 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.237 16 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.237 16 G C 0.503 175.417 174.900 0.025 0.000 0.652 16 G CA 0.807 45.924 45.100 0.029 0.000 1.014 16 G HN 0.825 nan 8.290 nan 0.000 0.383 17 R N -1.127 119.390 120.500 0.028 0.000 3.152 17 R HA -0.106 4.234 4.340 -0.000 0.000 0.252 17 R C 0.857 177.171 176.300 0.024 0.000 0.930 17 R CA 0.887 57.002 56.100 0.025 0.000 0.642 17 R CB -1.443 28.869 30.300 0.020 0.000 1.205 17 R HN 1.449 nan 8.270 nan 0.000 0.452 18 G N 1.762 110.578 108.800 0.027 0.000 2.390 18 G HA2 0.269 4.229 3.960 -0.000 0.000 0.270 18 G HA3 0.269 4.229 3.960 -0.000 0.000 0.270 18 G C -0.298 174.623 174.900 0.035 0.000 1.211 18 G CA -0.676 44.440 45.100 0.028 0.000 0.842 18 G HN 0.361 nan 8.290 nan 0.000 0.519 19 E N 2.213 122.433 120.200 0.035 0.000 2.392 19 E HA 0.095 4.445 4.350 -0.000 0.000 0.264 19 E C -1.874 174.760 176.600 0.057 0.000 1.024 19 E CA -0.965 55.460 56.400 0.043 0.000 0.903 19 E CB 1.273 30.997 29.700 0.039 0.000 0.963 19 E HN 0.314 nan 8.360 nan 0.000 0.432 20 P HA 0.209 nan 4.420 nan 0.000 0.276 20 P C -0.416 176.960 177.300 0.127 0.000 1.244 20 P CA -0.440 62.720 63.100 0.100 0.000 0.801 20 P CB 0.760 32.528 31.700 0.114 0.000 1.006 21 R N 1.152 121.738 120.500 0.144 0.000 2.532 21 R HA 0.649 4.989 4.340 -0.000 0.000 0.295 21 R C -1.710 174.751 176.300 0.268 0.000 0.968 21 R CA -0.612 55.581 56.100 0.156 0.000 0.916 21 R CB 0.287 30.640 30.300 0.088 0.000 1.124 21 R HN 0.448 nan 8.270 nan 0.000 0.463 22 F N 5.050 125.065 119.950 0.107 0.000 2.557 22 F HA 0.607 5.133 4.527 -0.000 0.000 0.316 22 F C -1.629 174.274 175.800 0.171 0.000 1.141 22 F CA -0.824 57.286 58.000 0.184 0.000 0.922 22 F CB 1.237 40.398 39.000 0.268 0.000 1.194 22 F HN 0.439 nan 8.300 nan 0.000 0.443 23 I N 5.293 125.511 120.570 -0.587 0.000 2.534 23 I HA 0.687 4.857 4.170 -0.000 0.000 0.288 23 I C -0.962 174.844 176.117 -0.518 0.000 1.077 23 I CA -0.761 60.283 61.300 -0.426 0.000 1.051 23 I CB 2.048 39.932 38.000 -0.194 0.000 1.234 23 I HN 0.772 nan 8.210 nan 0.000 0.425 24 A N 6.299 128.949 122.820 -0.283 0.000 2.355 24 A HA 0.900 5.220 4.320 -0.000 0.000 0.317 24 A C -0.809 176.703 177.584 -0.120 0.000 1.094 24 A CA -0.576 51.366 52.037 -0.159 0.000 0.764 24 A CB 1.601 20.664 19.000 0.105 0.000 1.230 24 A HN 0.641 nan 8.150 nan 0.000 0.448 25 V N -0.319 119.495 119.914 -0.167 0.000 2.962 25 V HA 1.023 5.143 4.120 -0.000 0.000 0.313 25 V C -0.049 175.959 176.094 -0.144 0.000 1.099 25 V CA -0.036 62.183 62.300 -0.134 0.000 0.971 25 V CB 1.625 33.399 31.823 -0.082 0.000 1.028 25 V HN 1.583 nan 8.190 nan 0.000 0.430 26 G N 1.477 110.047 108.800 -0.384 0.000 2.571 26 G HA2 0.732 4.692 3.960 -0.000 0.000 0.304 26 G HA3 0.732 4.692 3.960 -0.000 0.000 0.304 26 G C -2.200 172.419 174.900 -0.467 0.000 1.314 26 G CA -0.686 44.031 45.100 -0.640 0.000 0.975 26 G HN 0.742 nan 8.290 nan 0.000 0.485 27 Y N -0.218 120.063 120.300 -0.032 0.000 2.536 27 Y HA 0.582 5.131 4.550 -0.000 0.000 0.347 27 Y C -0.191 175.918 175.900 0.347 0.000 1.000 27 Y CA -0.837 57.426 58.100 0.271 0.000 1.051 27 Y CB 2.987 41.589 38.460 0.236 0.000 1.259 27 Y HN 0.365 nan 8.280 nan 0.000 0.468 28 V N 3.969 124.165 119.914 0.470 0.000 2.376 28 V HA 0.281 4.401 4.120 -0.000 0.000 0.287 28 V C -0.304 175.961 176.094 0.284 0.000 1.015 28 V CA -0.766 61.690 62.300 0.259 0.000 0.834 28 V CB 0.715 32.572 31.823 0.057 0.000 1.001 28 V HN 0.991 nan 8.190 nan 0.000 0.428 29 D N 3.255 123.798 120.400 0.239 0.000 3.996 29 D HA -0.233 4.407 4.640 -0.000 0.000 0.140 29 D C 0.487 176.947 176.300 0.267 0.000 0.829 29 D CA 1.922 56.050 54.000 0.214 0.000 1.111 29 D CB -0.287 40.650 40.800 0.229 0.000 0.516 29 D HN 0.700 nan 8.370 nan 0.000 0.517 30 D N 0.805 121.406 120.400 0.335 0.000 2.463 30 D HA 0.127 4.767 4.640 -0.000 0.000 0.224 30 D C -0.260 176.435 176.300 0.660 0.000 1.174 30 D CA 0.327 54.583 54.000 0.426 0.000 0.829 30 D CB 0.383 41.313 40.800 0.218 0.000 0.993 30 D HN 0.061 nan 8.370 nan 0.000 0.497 31 T N 1.174 116.075 114.554 0.579 0.000 2.756 31 T HA 0.150 4.500 4.350 -0.000 0.000 0.290 31 T C 0.143 174.987 174.700 0.240 0.000 0.985 31 T CA -0.485 61.864 62.100 0.416 0.000 0.955 31 T CB 2.345 71.436 68.868 0.372 0.000 0.930 31 T HN -0.022 nan 8.240 nan 0.000 0.451 32 Q N 2.458 122.181 119.800 -0.127 0.000 2.352 32 Q HA 0.294 4.634 4.340 -0.000 0.000 0.260 32 Q C -0.179 175.713 176.000 -0.179 0.000 0.976 32 Q CA -0.076 55.376 55.803 -0.584 0.000 0.881 32 Q CB 0.338 28.635 28.738 -0.735 0.000 1.235 32 Q HN 0.845 nan 8.270 nan 0.000 0.419 33 F N 2.110 121.840 119.950 -0.368 0.000 2.912 33 F HA 0.304 4.831 4.527 -0.000 0.000 0.357 33 F C -0.772 174.870 175.800 -0.263 0.000 1.003 33 F CA -0.369 57.402 58.000 -0.382 0.000 1.132 33 F CB 0.382 39.065 39.000 -0.528 0.000 1.055 33 F HN 0.197 nan 8.300 nan 0.000 0.572 34 V N 0.496 119.987 119.914 -0.705 0.000 3.159 34 V HA 0.863 4.983 4.120 -0.000 0.000 0.308 34 V C -0.901 175.041 176.094 -0.254 0.000 1.190 34 V CA -1.132 60.953 62.300 -0.359 0.000 1.037 34 V CB 1.902 33.528 31.823 -0.329 0.000 1.060 34 V HN 0.595 nan 8.190 nan 0.000 0.437 35 R N 1.341 121.788 120.500 -0.088 0.000 2.710 35 R HA 0.848 5.188 4.340 -0.000 0.000 0.270 35 R C -2.219 174.146 176.300 0.109 0.000 1.021 35 R CA -0.675 55.400 56.100 -0.041 0.000 0.889 35 R CB 2.134 32.380 30.300 -0.090 0.000 1.243 35 R HN 0.941 nan 8.270 nan 0.000 0.464 36 F N 1.392 121.311 119.950 -0.052 0.000 2.574 36 F HA 0.458 4.985 4.527 -0.000 0.000 0.313 36 F C -1.763 174.024 175.800 -0.022 0.000 1.130 36 F CA -0.642 57.361 58.000 0.004 0.000 0.936 36 F CB 2.399 41.455 39.000 0.094 0.000 1.219 36 F HN 0.706 nan 8.300 nan 0.000 0.445 37 D N 2.840 122.775 120.400 -0.776 0.000 2.620 37 D HA 0.184 4.824 4.640 -0.000 0.000 0.252 37 D C 0.532 176.382 176.300 -0.750 0.000 1.207 37 D CA -0.016 53.645 54.000 -0.566 0.000 0.884 37 D CB 2.139 42.759 40.800 -0.300 0.000 1.262 37 D HN 0.550 nan 8.370 nan 0.000 0.552 38 S N 2.539 117.993 115.700 -0.410 0.000 2.469 38 S HA -0.144 4.326 4.470 -0.000 0.000 0.238 38 S C 0.958 175.492 174.600 -0.111 0.000 0.998 38 S CA 0.842 58.937 58.200 -0.174 0.000 0.957 38 S CB 0.134 63.450 63.200 0.194 0.000 0.764 38 S HN 0.371 nan 8.310 nan 0.000 0.514 39 D N 2.010 122.339 120.400 -0.118 0.000 2.271 39 D HA 0.383 5.023 4.640 -0.000 0.000 0.206 39 D C 1.121 177.367 176.300 -0.090 0.000 0.967 39 D CA 0.767 54.724 54.000 -0.072 0.000 0.867 39 D CB -0.322 40.448 40.800 -0.050 0.000 0.960 39 D HN 0.593 nan 8.370 nan 0.000 0.509 40 A N 0.392 123.128 122.820 -0.141 0.000 2.429 40 A HA 0.428 4.748 4.320 -0.000 0.000 0.242 40 A C 1.460 178.991 177.584 -0.089 0.000 1.088 40 A CA 0.528 52.493 52.037 -0.120 0.000 0.784 40 A CB 0.363 19.272 19.000 -0.151 0.000 1.038 40 A HN 0.153 nan 8.150 nan 0.000 0.501 41 A N 0.170 122.952 122.820 -0.063 0.000 2.021 41 A HA 0.079 4.399 4.320 -0.000 0.000 0.216 41 A C 2.329 179.899 177.584 -0.023 0.000 1.163 41 A CA 1.701 53.716 52.037 -0.037 0.000 0.676 41 A CB -0.956 18.026 19.000 -0.031 0.000 0.818 41 A HN 1.560 nan 8.150 nan 0.000 0.453 42 S N -1.421 114.260 115.700 -0.032 0.000 2.368 42 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 42 S C 0.945 175.570 174.600 0.042 0.000 1.029 42 S CA 1.183 59.380 58.200 -0.005 0.000 0.988 42 S CB -0.319 62.870 63.200 -0.019 0.000 0.838 42 S HN 0.508 nan 8.310 nan 0.000 0.462 43 Q N 0.370 120.199 119.800 0.048 0.000 2.481 43 Q HA -0.146 4.194 4.340 -0.000 0.000 0.272 43 Q C -0.575 175.623 176.000 0.330 0.000 1.157 43 Q CA 1.057 56.975 55.803 0.192 0.000 0.935 43 Q CB -1.702 27.133 28.738 0.163 0.000 1.338 43 Q HN 0.766 nan 8.270 nan 0.000 0.494 44 R N -0.552 120.112 120.500 0.273 0.000 2.807 44 R HA 0.593 4.933 4.340 -0.000 0.000 0.276 44 R C 0.209 176.737 176.300 0.380 0.000 0.979 44 R CA -1.257 55.012 56.100 0.281 0.000 0.928 44 R CB 1.030 31.411 30.300 0.134 0.000 1.191 44 R HN 0.096 nan 8.270 nan 0.000 0.471 45 M N 1.788 121.596 119.600 0.346 0.000 2.248 45 M HA 0.026 4.506 4.480 -0.000 0.000 0.345 45 M C -0.687 175.754 176.300 0.234 0.000 1.243 45 M CA 1.357 56.847 55.300 0.316 0.000 1.090 45 M CB 0.352 33.096 32.600 0.242 0.000 1.683 45 M HN 0.436 nan 8.290 nan 0.000 0.450 46 E N 5.646 125.932 120.200 0.143 0.000 2.317 46 E HA 0.520 4.870 4.350 -0.000 0.000 0.270 46 E C -2.588 173.966 176.600 -0.078 0.000 0.885 46 E CA -2.145 54.210 56.400 -0.076 0.000 0.760 46 E CB 1.560 31.203 29.700 -0.095 0.000 1.227 46 E HN 0.461 nan 8.360 nan 0.000 0.434 47 P HA 0.171 nan 4.420 nan 0.000 0.276 47 P C -0.290 176.927 177.300 -0.138 0.000 1.230 47 P CA -0.329 62.700 63.100 -0.118 0.000 0.776 47 P CB 0.928 32.476 31.700 -0.252 0.000 0.888 48 R N 1.017 121.432 120.500 -0.141 0.000 2.572 48 R HA 0.537 4.877 4.340 -0.000 0.000 0.370 48 R C -0.006 176.181 176.300 -0.188 0.000 1.005 48 R CA -0.262 55.737 56.100 -0.169 0.000 1.146 48 R CB 0.820 31.008 30.300 -0.187 0.000 1.390 48 R HN 0.567 nan 8.270 nan 0.000 0.553 49 A N 0.937 123.602 122.820 -0.259 0.000 2.549 49 A HA 0.596 4.916 4.320 -0.000 0.000 0.297 49 A C -2.138 175.221 177.584 -0.374 0.000 1.061 49 A CA -1.169 50.666 52.037 -0.336 0.000 0.690 49 A CB 1.840 20.530 19.000 -0.516 0.000 1.287 49 A HN -0.186 nan 8.150 nan 0.000 0.402 50 P HA -0.184 nan 4.420 nan 0.000 0.215 50 P C 1.490 178.737 177.300 -0.088 0.000 1.163 50 P CA 2.076 65.114 63.100 -0.104 0.000 0.894 50 P CB -0.280 31.428 31.700 0.013 0.000 0.791 51 W N -0.132 121.175 121.300 0.012 0.000 2.465 51 W HA 0.013 4.673 4.660 -0.000 0.000 0.268 51 W C 1.544 178.073 176.519 0.017 0.000 1.242 51 W CA -0.047 57.302 57.345 0.007 0.000 1.248 51 W CB -1.554 27.893 29.460 -0.021 0.000 1.118 51 W HN -0.127 nan 8.180 nan 0.000 0.587 52 I N 1.901 122.184 120.570 -0.478 0.000 3.111 52 I HA -0.104 4.066 4.170 -0.000 0.000 0.272 52 I C 2.116 178.294 176.117 0.101 0.000 1.268 52 I CA 1.154 62.288 61.300 -0.276 0.000 1.467 52 I CB -0.320 37.394 38.000 -0.477 0.000 1.087 52 I HN -0.087 nan 8.210 nan 0.000 0.467 53 E N 0.175 120.429 120.200 0.090 0.000 2.347 53 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 53 E C 1.719 178.440 176.600 0.202 0.000 1.008 53 E CA 0.775 57.281 56.400 0.177 0.000 0.852 53 E CB -0.077 29.646 29.700 0.037 0.000 0.783 53 E HN 0.723 nan 8.360 nan 0.000 0.505 54 Q N 0.965 120.862 119.800 0.161 0.000 2.435 54 Q HA 0.002 4.342 4.340 -0.000 0.000 0.207 54 Q C 0.199 176.281 176.000 0.138 0.000 0.956 54 Q CA 0.427 56.316 55.803 0.144 0.000 0.917 54 Q CB 0.015 28.829 28.738 0.127 0.000 0.997 54 Q HN 0.059 nan 8.270 nan 0.000 0.497 55 E N 1.921 122.183 120.200 0.104 0.000 2.414 55 E HA 0.138 4.488 4.350 -0.000 0.000 0.263 55 E C 0.268 176.991 176.600 0.205 0.000 1.000 55 E CA 0.555 56.939 56.400 -0.027 0.000 0.914 55 E CB 0.758 30.089 29.700 -0.616 0.000 0.948 55 E HN 0.364 nan 8.360 nan 0.000 0.444 56 G N 2.645 111.551 108.800 0.176 0.000 2.588 56 G HA2 0.181 4.140 3.960 -0.000 0.000 0.281 56 G HA3 0.181 4.140 3.960 -0.000 0.000 0.281 56 G C -1.641 173.478 174.900 0.367 0.000 1.236 56 G CA -0.943 44.310 45.100 0.254 0.000 0.969 56 G HN 0.285 nan 8.290 nan 0.000 0.504 57 P HA -0.025 nan 4.420 nan 0.000 0.220 57 P C 1.374 178.839 177.300 0.275 0.000 1.148 57 P CA 1.031 64.338 63.100 0.344 0.000 0.803 57 P CB 0.328 32.154 31.700 0.212 0.000 0.782 58 E N -1.608 118.719 120.200 0.211 0.000 2.072 58 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 58 E C 1.902 178.591 176.600 0.150 0.000 0.985 58 E CA 0.731 57.227 56.400 0.161 0.000 0.801 58 E CB -0.554 29.232 29.700 0.143 0.000 0.750 58 E HN 0.206 nan 8.360 nan 0.000 0.452 59 Y N -0.728 119.576 120.300 0.007 0.000 2.145 59 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 59 Y C 1.478 177.248 175.900 -0.217 0.000 1.145 59 Y CA 1.982 59.996 58.100 -0.142 0.000 1.148 59 Y CB -0.328 37.948 38.460 -0.307 0.000 0.981 59 Y HN 0.131 nan 8.280 nan 0.000 0.507 60 W N 0.593 121.990 121.300 0.163 0.000 2.418 60 W HA -0.117 4.543 4.660 -0.000 0.000 0.292 60 W C 2.102 178.604 176.519 -0.027 0.000 1.213 60 W CA 0.913 58.286 57.345 0.047 0.000 1.283 60 W CB -0.334 29.205 29.460 0.132 0.000 1.119 60 W HN 0.023 nan 8.180 nan 0.000 0.542 61 D N -0.385 120.123 120.400 0.180 0.000 2.144 61 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 61 D C 2.360 178.671 176.300 0.017 0.000 0.978 61 D CA 1.723 55.782 54.000 0.098 0.000 0.833 61 D CB -0.930 39.927 40.800 0.095 0.000 0.961 61 D HN 0.216 nan 8.370 nan 0.000 0.470 62 G N 1.118 109.896 108.800 -0.037 0.000 2.414 62 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 62 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 62 G C 1.490 176.303 174.900 -0.145 0.000 1.188 62 G CA 0.386 45.438 45.100 -0.080 0.000 0.783 62 G HN 0.127 nan 8.290 nan 0.000 0.537 63 E N 0.621 120.658 120.200 -0.272 0.000 2.118 63 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 63 E C 2.698 179.206 176.600 -0.153 0.000 0.992 63 E CA 1.430 57.665 56.400 -0.275 0.000 0.804 63 E CB -0.878 28.567 29.700 -0.425 0.000 0.741 63 E HN 0.345 nan 8.360 nan 0.000 0.458 64 T N 1.219 115.733 114.554 -0.068 0.000 2.737 64 T HA -0.162 4.188 4.350 -0.000 0.000 0.265 64 T C 1.953 176.585 174.700 -0.113 0.000 1.038 64 T CA 1.543 63.609 62.100 -0.056 0.000 1.144 64 T CB -0.148 68.751 68.868 0.050 0.000 0.866 64 T HN 0.207 nan 8.240 nan 0.000 0.434 65 R N 1.283 121.740 120.500 -0.072 0.000 2.091 65 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 65 R C 2.165 178.413 176.300 -0.088 0.000 1.136 65 R CA 1.521 57.581 56.100 -0.068 0.000 0.959 65 R CB -0.079 30.200 30.300 -0.037 0.000 0.856 65 R HN 0.311 nan 8.270 nan 0.000 0.437 66 K N -0.181 120.163 120.400 -0.093 0.000 2.103 66 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 66 K C 1.981 178.551 176.600 -0.050 0.000 1.052 66 K CA 1.131 57.386 56.287 -0.054 0.000 0.945 66 K CB -0.059 32.407 32.500 -0.058 0.000 0.722 66 K HN 0.057 nan 8.250 nan 0.000 0.443 67 V N 1.811 121.593 119.914 -0.219 0.000 2.719 67 V HA -0.156 3.964 4.120 -0.000 0.000 0.252 67 V C 1.675 177.540 176.094 -0.382 0.000 1.065 67 V CA 1.550 63.654 62.300 -0.326 0.000 1.086 67 V CB -0.188 31.405 31.823 -0.384 0.000 0.700 67 V HN 0.232 nan 8.190 nan 0.000 0.467 68 K N -0.108 120.072 120.400 -0.366 0.000 2.155 68 K HA 0.011 4.331 4.320 -0.000 0.000 0.203 68 K C 2.191 178.660 176.600 -0.218 0.000 1.052 68 K CA 1.158 57.271 56.287 -0.290 0.000 0.948 68 K CB -0.225 32.169 32.500 -0.176 0.000 0.728 68 K HN 0.521 nan 8.250 nan 0.000 0.448 69 A N 1.162 123.888 122.820 -0.158 0.000 1.873 69 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 69 A C 1.678 179.111 177.584 -0.252 0.000 1.186 69 A CA 1.434 53.374 52.037 -0.162 0.000 0.616 69 A CB -0.742 18.187 19.000 -0.117 0.000 0.823 69 A HN 0.234 nan 8.150 nan 0.000 0.442 70 H N -0.273 118.566 119.070 -0.385 0.000 2.289 70 H HA -0.139 4.417 4.556 -0.000 0.000 0.296 70 H C 2.656 177.510 175.328 -0.790 0.000 1.091 70 H CA 1.916 57.629 56.048 -0.558 0.000 1.274 70 H CB -0.497 29.039 29.762 -0.377 0.000 1.364 70 H HN 0.509 nan 8.280 nan 0.000 0.490 71 S N -0.242 115.001 115.700 -0.763 0.000 2.359 71 S HA -0.229 4.241 4.470 -0.000 0.000 0.223 71 S C 2.036 176.311 174.600 -0.542 0.000 1.039 71 S CA 1.455 58.958 58.200 -1.162 0.000 1.042 71 S CB -0.095 62.573 63.200 -0.887 0.000 0.915 71 S HN 0.373 nan 8.310 nan 0.000 0.439 72 Q N 0.304 119.895 119.800 -0.348 0.000 2.291 72 Q HA -0.008 4.332 4.340 -0.000 0.000 0.205 72 Q C 2.252 178.131 176.000 -0.203 0.000 0.970 72 Q CA 1.377 57.054 55.803 -0.210 0.000 0.876 72 Q CB -1.116 27.531 28.738 -0.152 0.000 0.935 72 Q HN 0.598 nan 8.270 nan 0.000 0.455 73 T N -0.383 113.988 114.554 -0.305 0.000 2.809 73 T HA -0.078 4.272 4.350 -0.000 0.000 0.260 73 T C 1.402 176.012 174.700 -0.150 0.000 1.039 73 T CA 1.148 63.082 62.100 -0.276 0.000 1.141 73 T CB -0.237 68.379 68.868 -0.419 0.000 0.869 73 T HN 0.514 nan 8.240 nan 0.000 0.437 74 H N 0.271 119.299 119.070 -0.071 0.000 2.524 74 H HA 0.122 4.678 4.556 -0.000 0.000 0.282 74 H C 2.478 177.818 175.328 0.020 0.000 1.016 74 H CA 0.649 56.712 56.048 0.024 0.000 1.270 74 H CB 0.173 30.008 29.762 0.121 0.000 1.394 74 H HN 0.169 nan 8.280 nan 0.000 0.568 75 R N 0.902 121.435 120.500 0.056 0.000 2.066 75 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 75 R C 1.870 178.174 176.300 0.008 0.000 1.131 75 R CA 1.219 57.340 56.100 0.035 0.000 0.955 75 R CB -0.530 29.767 30.300 -0.006 0.000 0.851 75 R HN 0.074 nan 8.270 nan 0.000 0.432 76 V N 2.084 121.984 119.914 -0.024 0.000 2.324 76 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 76 V C 1.718 177.777 176.094 -0.059 0.000 1.060 76 V CA 2.292 64.566 62.300 -0.043 0.000 1.042 76 V CB -0.611 31.180 31.823 -0.053 0.000 0.650 76 V HN 0.444 nan 8.190 nan 0.000 0.450 77 D N -0.106 120.278 120.400 -0.027 0.000 2.123 77 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 77 D C 2.139 178.362 176.300 -0.128 0.000 0.992 77 D CA 1.224 55.184 54.000 -0.066 0.000 0.833 77 D CB -0.317 40.518 40.800 0.058 0.000 0.954 77 D HN 0.357 nan 8.370 nan 0.000 0.455 78 L N 0.589 121.792 121.223 -0.035 0.000 1.971 78 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 78 L C 2.664 179.489 176.870 -0.075 0.000 1.072 78 L CA 1.743 56.573 54.840 -0.017 0.000 0.758 78 L CB -0.934 41.173 42.059 0.081 0.000 0.889 78 L HN 0.105 nan 8.230 nan 0.000 0.433 79 G N -1.062 107.700 108.800 -0.064 0.000 2.446 79 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.217 79 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.217 79 G C 1.531 176.333 174.900 -0.164 0.000 1.168 79 G CA 1.375 46.426 45.100 -0.081 0.000 0.771 79 G HN 0.325 nan 8.290 nan 0.000 0.551 80 T N 1.502 115.911 114.554 -0.241 0.000 2.624 80 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 80 T C 2.413 176.735 174.700 -0.630 0.000 1.041 80 T CA 1.385 63.218 62.100 -0.445 0.000 1.159 80 T CB -0.327 68.247 68.868 -0.490 0.000 0.863 80 T HN 0.174 nan 8.240 nan 0.000 0.434 81 L N 0.072 120.978 121.223 -0.528 0.000 2.046 81 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 81 L C 2.907 179.704 176.870 -0.122 0.000 1.077 81 L CA 1.303 55.878 54.840 -0.442 0.000 0.747 81 L CB -0.486 41.081 42.059 -0.820 0.000 0.896 81 L HN 0.148 nan 8.230 nan 0.000 0.432 82 R N -0.102 120.323 120.500 -0.126 0.000 2.119 82 R HA -0.202 4.138 4.340 -0.000 0.000 0.246 82 R C 2.280 178.584 176.300 0.006 0.000 1.146 82 R CA 1.668 57.744 56.100 -0.040 0.000 0.962 82 R CB -0.665 29.607 30.300 -0.046 0.000 0.863 82 R HN 0.497 nan 8.270 nan 0.000 0.442 83 G N -0.717 108.043 108.800 -0.066 0.000 2.404 83 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.215 83 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.215 83 G C 0.900 175.833 174.900 0.056 0.000 1.174 83 G CA 0.465 45.547 45.100 -0.029 0.000 0.780 83 G HN 0.241 nan 8.290 nan 0.000 0.537 84 Y N -0.025 120.208 120.300 -0.113 0.000 2.207 84 Y HA -0.068 4.482 4.550 -0.000 0.000 0.287 84 Y C 2.005 177.733 175.900 -0.286 0.000 1.156 84 Y CA 0.181 58.133 58.100 -0.247 0.000 1.182 84 Y CB -0.760 37.457 38.460 -0.406 0.000 0.979 84 Y HN 0.317 nan 8.280 nan 0.000 0.521 85 Y N -0.405 119.982 120.300 0.144 0.000 2.524 85 Y HA 0.155 4.705 4.550 -0.000 0.000 0.266 85 Y C 0.417 176.364 175.900 0.078 0.000 1.180 85 Y CA -0.683 57.487 58.100 0.116 0.000 1.244 85 Y CB -0.853 37.699 38.460 0.153 0.000 1.125 85 Y HN 0.073 nan 8.280 nan 0.000 0.524 86 N N 1.331 120.127 118.700 0.159 0.000 2.705 86 N HA -0.246 4.494 4.740 -0.000 0.000 0.255 86 N C -0.658 174.920 175.510 0.112 0.000 1.008 86 N CA 0.575 53.689 53.050 0.108 0.000 0.742 86 N CB -0.685 37.852 38.487 0.085 0.000 0.906 86 N HN 0.505 nan 8.380 nan 0.000 0.541 87 Q N -0.226 119.641 119.800 0.111 0.000 2.226 87 Q HA 0.551 4.890 4.340 -0.000 0.000 0.256 87 Q C 0.172 176.223 176.000 0.086 0.000 0.962 87 Q CA -0.815 55.050 55.803 0.103 0.000 0.887 87 Q CB 1.386 30.167 28.738 0.071 0.000 1.282 87 Q HN 0.414 nan 8.270 nan 0.000 0.449 88 S N -0.089 115.672 115.700 0.102 0.000 2.652 88 S HA 0.121 4.591 4.470 -0.000 0.000 0.270 88 S C 0.712 175.373 174.600 0.102 0.000 1.243 88 S CA -0.557 57.695 58.200 0.086 0.000 0.999 88 S CB 1.337 64.581 63.200 0.073 0.000 0.973 88 S HN 0.740 nan 8.310 nan 0.000 0.544 89 E N 0.896 121.140 120.200 0.074 0.000 2.347 89 E HA 0.081 4.431 4.350 -0.000 0.000 0.196 89 E C 1.696 178.341 176.600 0.075 0.000 1.008 89 E CA 1.130 57.573 56.400 0.073 0.000 0.852 89 E CB -0.607 29.122 29.700 0.048 0.000 0.783 89 E HN 0.789 nan 8.360 nan 0.000 0.505 90 A N -0.321 122.539 122.820 0.066 0.000 2.208 90 A HA 0.323 4.643 4.320 -0.000 0.000 0.209 90 A C 1.328 178.933 177.584 0.034 0.000 1.161 90 A CA 0.678 52.742 52.037 0.045 0.000 0.782 90 A CB -0.315 18.704 19.000 0.033 0.000 0.816 90 A HN 0.289 nan 8.150 nan 0.000 0.477 91 G N -1.184 107.647 108.800 0.051 0.000 2.641 91 G HA2 0.465 4.424 3.960 -0.000 0.000 0.239 91 G HA3 0.465 4.424 3.960 -0.000 0.000 0.239 91 G C -0.337 174.522 174.900 -0.067 0.000 1.402 91 G CA 0.230 45.312 45.100 -0.030 0.000 1.046 91 G HN 0.351 nan 8.290 nan 0.000 0.565 92 S N -1.460 114.096 115.700 -0.240 0.000 2.557 92 S HA 0.650 5.120 4.470 -0.000 0.000 0.291 92 S C -1.399 172.944 174.600 -0.428 0.000 1.116 92 S CA -0.642 57.439 58.200 -0.198 0.000 0.992 92 S CB 0.904 64.036 63.200 -0.113 0.000 1.028 92 S HN 0.603 nan 8.310 nan 0.000 0.484 93 H N 0.717 119.789 119.070 0.004 0.000 2.895 93 H HA 0.590 5.146 4.556 -0.000 0.000 0.373 93 H C -0.838 174.502 175.328 0.019 0.000 1.174 93 H CA -0.628 55.404 56.048 -0.027 0.000 1.144 93 H CB 2.238 32.031 29.762 0.053 0.000 1.793 93 H HN 0.485 nan 8.280 nan 0.000 0.551 94 T N 2.152 116.761 114.554 0.092 0.000 2.841 94 T HA 0.423 4.773 4.350 -0.000 0.000 0.285 94 T C -0.843 173.973 174.700 0.195 0.000 0.991 94 T CA -0.738 61.423 62.100 0.103 0.000 0.966 94 T CB 0.957 69.840 68.868 0.024 0.000 0.962 94 T HN 0.236 nan 8.240 nan 0.000 0.438 95 V N 3.812 123.867 119.914 0.235 0.000 2.459 95 V HA 0.519 4.638 4.120 -0.000 0.000 0.295 95 V C -0.270 175.912 176.094 0.147 0.000 1.029 95 V CA -0.891 61.547 62.300 0.230 0.000 0.874 95 V CB 1.596 33.534 31.823 0.191 0.000 0.985 95 V HN 0.816 nan 8.190 nan 0.000 0.438 96 Q N 3.122 123.001 119.800 0.131 0.000 2.345 96 Q HA 0.730 5.070 4.340 -0.000 0.000 0.268 96 Q C -0.670 175.327 176.000 -0.005 0.000 1.054 96 Q CA -0.754 55.100 55.803 0.086 0.000 0.835 96 Q CB 3.098 31.896 28.738 0.100 0.000 1.339 96 Q HN 0.679 nan 8.270 nan 0.000 0.447 97 R N 2.201 122.679 120.500 -0.038 0.000 2.564 97 R HA 0.522 4.862 4.340 -0.000 0.000 0.284 97 R C -1.746 174.586 176.300 0.054 0.000 1.031 97 R CA -0.518 55.455 56.100 -0.212 0.000 0.904 97 R CB 1.562 31.586 30.300 -0.460 0.000 1.199 97 R HN 0.614 nan 8.270 nan 0.000 0.443 98 M N 5.440 125.035 119.600 -0.010 0.000 2.395 98 M HA 0.373 4.853 4.480 -0.000 0.000 0.307 98 M C -2.006 174.346 176.300 0.086 0.000 1.091 98 M CA -0.660 54.591 55.300 -0.082 0.000 0.919 98 M CB 1.773 34.316 32.600 -0.095 0.000 1.662 98 M HN 0.726 nan 8.290 nan 0.000 0.440 99 Y N 1.655 122.011 120.300 0.092 0.000 2.588 99 Y HA 0.948 5.497 4.550 -0.000 0.000 0.343 99 Y C -0.587 175.484 175.900 0.284 0.000 1.065 99 Y CA -0.583 57.681 58.100 0.274 0.000 1.038 99 Y CB 1.308 40.035 38.460 0.445 0.000 1.297 99 Y HN 0.921 nan 8.280 nan 0.000 0.467 100 G N -0.533 108.656 108.800 0.648 0.000 2.315 100 G HA2 0.491 4.451 3.960 -0.000 0.000 0.294 100 G HA3 0.491 4.451 3.960 -0.000 0.000 0.294 100 G C -1.747 173.463 174.900 0.517 0.000 1.300 100 G CA -0.448 44.953 45.100 0.503 0.000 0.843 100 G HN 1.635 nan 8.290 nan 0.000 0.527 101 c N -0.800 118.037 118.600 0.394 0.000 2.888 101 c HA 0.875 5.445 4.570 -0.000 0.000 0.308 101 c C -1.271 172.951 174.090 0.220 0.000 1.213 101 c CA -1.232 55.295 56.329 0.331 0.000 1.461 101 c CB 1.599 44.296 42.510 0.312 0.000 1.934 101 c HN 0.716 nan 8.230 nan 0.000 0.474 102 D N 0.853 121.319 120.400 0.109 0.000 2.198 102 D HA 0.726 5.366 4.640 -0.000 0.000 0.247 102 D C -0.051 176.209 176.300 -0.066 0.000 1.010 102 D CA -0.068 53.950 54.000 0.030 0.000 0.880 102 D CB 2.134 42.946 40.800 0.020 0.000 1.209 102 D HN 0.983 nan 8.370 nan 0.000 0.451 103 V N -1.678 118.227 119.914 -0.014 0.000 3.102 103 V HA 0.984 5.104 4.120 -0.000 0.000 0.312 103 V C 0.371 176.481 176.094 0.027 0.000 1.135 103 V CA -0.765 61.538 62.300 0.005 0.000 1.022 103 V CB 1.534 33.391 31.823 0.056 0.000 1.056 103 V HN 0.502 nan 8.190 nan 0.000 0.436 104 G N 0.282 109.124 108.800 0.071 0.000 2.532 104 G HA2 0.437 4.397 3.960 -0.000 0.000 0.291 104 G HA3 0.437 4.397 3.960 -0.000 0.000 0.291 104 G C 0.731 175.734 174.900 0.171 0.000 1.349 104 G CA 0.164 45.308 45.100 0.073 0.000 1.038 104 G HN 0.964 nan 8.290 nan 0.000 0.518 105 S N 0.251 116.015 115.700 0.106 0.000 2.400 105 S HA -0.150 4.320 4.470 -0.000 0.000 0.232 105 S C 1.925 176.595 174.600 0.117 0.000 1.025 105 S CA 1.881 60.149 58.200 0.112 0.000 0.993 105 S CB -0.226 62.991 63.200 0.029 0.000 0.808 105 S HN 0.757 nan 8.310 nan 0.000 0.478 106 D N -1.494 118.970 120.400 0.107 0.000 2.355 106 D HA -0.097 4.543 4.640 -0.000 0.000 0.218 106 D C -0.077 176.343 176.300 0.199 0.000 1.004 106 D CA 0.078 54.113 54.000 0.059 0.000 0.880 106 D CB -0.416 40.411 40.800 0.046 0.000 0.911 106 D HN 0.413 nan 8.370 nan 0.000 0.528 107 W N 0.704 122.033 121.300 0.047 0.000 3.105 107 W HA -0.222 4.438 4.660 -0.000 0.000 0.308 107 W C -0.312 176.243 176.519 0.059 0.000 1.182 107 W CA -0.620 56.764 57.345 0.065 0.000 0.612 107 W CB -2.532 26.962 29.460 0.056 0.000 2.238 107 W HN 0.073 nan 8.180 nan 0.000 1.307 108 R N 0.257 120.903 120.500 0.243 0.000 2.486 108 R HA 0.448 4.788 4.340 -0.000 0.000 0.286 108 R C 0.328 176.731 176.300 0.171 0.000 0.999 108 R CA -1.139 55.072 56.100 0.184 0.000 0.993 108 R CB 0.614 30.999 30.300 0.142 0.000 1.084 108 R HN -0.114 nan 8.270 nan 0.000 0.487 109 F N 2.482 122.462 119.950 0.050 0.000 2.612 109 F HA -0.140 4.387 4.527 -0.000 0.000 0.389 109 F C 0.393 176.212 175.800 0.032 0.000 1.055 109 F CA 0.314 58.335 58.000 0.035 0.000 1.232 109 F CB 0.447 39.456 39.000 0.016 0.000 1.044 109 F HN 0.378 nan 8.300 nan 0.000 0.560 110 L N 5.271 126.032 121.223 -0.770 0.000 2.515 110 L HA 0.416 4.756 4.340 -0.000 0.000 0.202 110 L C 0.132 176.423 176.870 -0.964 0.000 1.056 110 L CA 0.710 55.177 54.840 -0.622 0.000 0.847 110 L CB -0.204 41.682 42.059 -0.289 0.000 1.131 110 L HN 0.752 nan 8.230 nan 0.000 0.484 111 R N -1.585 118.219 120.500 -1.159 0.000 2.629 111 R HA 0.553 4.893 4.340 -0.000 0.000 0.266 111 R C -1.187 174.881 176.300 -0.388 0.000 1.051 111 R CA -0.203 55.481 56.100 -0.693 0.000 0.895 111 R CB 1.306 31.386 30.300 -0.366 0.000 1.246 111 R HN 0.117 nan 8.270 nan 0.000 0.459 112 G N 1.817 110.537 108.800 -0.133 0.000 2.481 112 G HA2 0.650 4.610 3.960 -0.000 0.000 0.315 112 G HA3 0.650 4.610 3.960 -0.000 0.000 0.315 112 G C -1.848 172.912 174.900 -0.233 0.000 1.231 112 G CA -0.376 44.767 45.100 0.073 0.000 0.968 112 G HN 0.352 nan 8.290 nan 0.000 0.482 113 Y N -0.288 120.166 120.300 0.256 0.000 2.545 113 Y HA 0.636 5.186 4.550 -0.000 0.000 0.348 113 Y C -0.133 176.003 175.900 0.394 0.000 1.002 113 Y CA -0.969 57.289 58.100 0.262 0.000 1.039 113 Y CB 2.727 41.311 38.460 0.206 0.000 1.271 113 Y HN 0.625 nan 8.280 nan 0.000 0.467 114 H N 2.823 122.154 119.070 0.434 0.000 3.288 114 H HA 0.220 4.776 4.556 -0.000 0.000 0.337 114 H C -1.918 173.729 175.328 0.532 0.000 1.363 114 H CA -0.442 55.885 56.048 0.464 0.000 1.641 114 H CB 1.033 31.029 29.762 0.390 0.000 2.077 114 H HN 0.950 nan 8.280 nan 0.000 0.522 115 Q N 3.887 123.832 119.800 0.241 0.000 2.416 115 Q HA 0.412 4.752 4.340 -0.000 0.000 0.281 115 Q C -1.754 174.403 176.000 0.261 0.000 1.067 115 Q CA -1.112 54.918 55.803 0.379 0.000 0.809 115 Q CB 2.707 31.661 28.738 0.361 0.000 1.418 115 Q HN 0.362 nan 8.270 nan 0.000 0.411 116 Y N -0.239 120.223 120.300 0.270 0.000 2.485 116 Y HA 0.785 5.335 4.550 -0.000 0.000 0.345 116 Y C -0.380 175.675 175.900 0.259 0.000 0.998 116 Y CA -0.984 57.260 58.100 0.241 0.000 1.059 116 Y CB 2.729 41.347 38.460 0.263 0.000 1.234 116 Y HN 0.865 nan 8.280 nan 0.000 0.461 117 A N 1.969 125.001 122.820 0.353 0.000 2.374 117 A HA 0.689 5.009 4.320 -0.000 0.000 0.317 117 A C -2.355 175.411 177.584 0.303 0.000 1.094 117 A CA -0.629 51.592 52.037 0.307 0.000 0.765 117 A CB 1.071 20.192 19.000 0.202 0.000 1.268 117 A HN 0.652 nan 8.150 nan 0.000 0.438 118 Y N 1.084 121.462 120.300 0.131 0.000 2.361 118 Y HA 0.414 4.964 4.550 -0.000 0.000 0.337 118 Y C -0.301 175.617 175.900 0.030 0.000 0.965 118 Y CA -1.022 57.101 58.100 0.038 0.000 1.091 118 Y CB 1.226 39.664 38.460 -0.035 0.000 1.182 118 Y HN 0.890 nan 8.280 nan 0.000 0.450 119 D N 4.538 124.720 120.400 -0.362 0.000 2.701 119 D HA -0.194 4.446 4.640 -0.000 0.000 0.235 119 D C 1.191 177.414 176.300 -0.129 0.000 1.155 119 D CA 2.054 55.859 54.000 -0.325 0.000 0.649 119 D CB -1.058 39.440 40.800 -0.504 0.000 1.050 119 D HN 1.209 nan 8.370 nan 0.000 0.425 120 G N -1.056 107.721 108.800 -0.038 0.000 2.308 120 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.221 120 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.221 120 G C 0.396 175.325 174.900 0.047 0.000 1.032 120 G CA 0.326 45.427 45.100 0.002 0.000 0.623 120 G HN 0.468 nan 8.290 nan 0.000 0.506 121 K N 1.385 121.829 120.400 0.074 0.000 2.159 121 K HA 0.438 4.758 4.320 -0.000 0.000 0.266 121 K C -0.682 176.028 176.600 0.185 0.000 0.975 121 K CA -0.866 55.489 56.287 0.114 0.000 0.865 121 K CB 0.894 33.462 32.500 0.112 0.000 1.087 121 K HN 0.123 nan 8.250 nan 0.000 0.446 122 D N 1.964 122.468 120.400 0.173 0.000 2.752 122 D HA -0.184 4.456 4.640 -0.000 0.000 0.225 122 D C 0.024 176.490 176.300 0.275 0.000 1.104 122 D CA 0.978 55.106 54.000 0.213 0.000 0.832 122 D CB 0.268 41.166 40.800 0.162 0.000 1.161 122 D HN 0.487 nan 8.370 nan 0.000 0.505 123 Y N 2.941 123.358 120.300 0.195 0.000 2.583 123 Y HA 0.383 4.933 4.550 -0.000 0.000 0.270 123 Y C 0.354 176.324 175.900 0.116 0.000 1.113 123 Y CA 0.065 58.266 58.100 0.169 0.000 1.307 123 Y CB 0.669 39.245 38.460 0.193 0.000 1.369 123 Y HN 0.432 nan 8.280 nan 0.000 0.506 124 I N 0.892 121.636 120.570 0.290 0.000 2.692 124 I HA 0.641 4.811 4.170 -0.000 0.000 0.293 124 I C -1.826 174.580 176.117 0.481 0.000 1.200 124 I CA -0.982 60.447 61.300 0.216 0.000 1.036 124 I CB 1.972 39.947 38.000 -0.042 0.000 1.258 124 I HN 0.165 nan 8.210 nan 0.000 0.421 125 A N 6.694 129.824 122.820 0.516 0.000 2.398 125 A HA 0.647 4.967 4.320 -0.000 0.000 0.301 125 A C -1.514 176.417 177.584 0.578 0.000 1.041 125 A CA -0.530 51.841 52.037 0.557 0.000 0.711 125 A CB 1.604 20.817 19.000 0.356 0.000 1.240 125 A HN 0.635 nan 8.150 nan 0.000 0.420 126 L N 2.085 123.592 121.223 0.473 0.000 2.410 126 L HA 0.273 4.613 4.340 -0.000 0.000 0.273 126 L C 0.505 177.371 176.870 -0.006 0.000 1.152 126 L CA 0.653 55.441 54.840 -0.087 0.000 0.855 126 L CB 0.130 42.065 42.059 -0.206 0.000 1.129 126 L HN 0.725 nan 8.230 nan 0.000 0.463 127 K N 3.217 123.559 120.400 -0.096 0.000 2.120 127 K HA 0.071 4.391 4.320 -0.000 0.000 0.245 127 K C 0.832 177.393 176.600 -0.065 0.000 1.024 127 K CA -0.278 55.985 56.287 -0.039 0.000 0.906 127 K CB 0.570 33.047 32.500 -0.037 0.000 1.051 127 K HN 0.676 nan 8.250 nan 0.000 0.491 128 E N 1.179 121.351 120.200 -0.048 0.000 2.204 128 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 128 E C 0.990 177.568 176.600 -0.037 0.000 0.990 128 E CA 1.544 57.906 56.400 -0.063 0.000 0.821 128 E CB 0.090 29.757 29.700 -0.055 0.000 0.750 128 E HN 0.586 nan 8.360 nan 0.000 0.477 129 D N 0.442 120.818 120.400 -0.039 0.000 2.351 129 D HA -0.210 4.429 4.640 -0.000 0.000 0.216 129 D C 1.140 177.409 176.300 -0.052 0.000 0.968 129 D CA 0.539 54.519 54.000 -0.033 0.000 0.899 129 D CB -0.464 40.315 40.800 -0.035 0.000 0.907 129 D HN 0.382 nan 8.370 nan 0.000 0.514 130 L N -1.560 119.612 121.223 -0.085 0.000 4.001 130 L HA -0.300 4.040 4.340 -0.000 0.000 0.413 130 L C 1.001 177.766 176.870 -0.175 0.000 1.185 130 L CA 0.696 55.460 54.840 -0.127 0.000 0.963 130 L CB -1.586 40.434 42.059 -0.064 0.000 1.976 130 L HN 0.205 nan 8.230 nan 0.000 0.939 131 R N -1.300 119.091 120.500 -0.183 0.000 2.517 131 R HA 0.235 4.574 4.340 -0.000 0.000 0.265 131 R C 0.666 176.832 176.300 -0.224 0.000 0.921 131 R CA 0.731 56.732 56.100 -0.165 0.000 1.054 131 R CB 1.002 31.256 30.300 -0.076 0.000 1.340 131 R HN 0.450 nan 8.270 nan 0.000 0.551 132 S N -0.872 114.653 115.700 -0.291 0.000 2.661 132 S HA 0.564 5.033 4.470 -0.000 0.000 0.285 132 S C -1.440 172.951 174.600 -0.349 0.000 1.138 132 S CA -0.997 57.044 58.200 -0.265 0.000 0.855 132 S CB 1.299 64.465 63.200 -0.057 0.000 1.136 132 S HN 0.199 nan 8.310 nan 0.000 0.484 133 W N 0.450 121.789 121.300 0.064 0.000 2.606 133 W HA 0.566 5.226 4.660 -0.000 0.000 0.332 133 W C -0.443 176.097 176.519 0.035 0.000 1.052 133 W CA -0.600 56.793 57.345 0.080 0.000 1.223 133 W CB 1.948 31.459 29.460 0.085 0.000 1.383 133 W HN 0.567 nan 8.180 nan 0.000 0.524 134 T N 2.802 117.533 114.554 0.295 0.000 2.853 134 T HA 0.525 4.875 4.350 -0.000 0.000 0.317 134 T C -0.057 174.714 174.700 0.119 0.000 1.059 134 T CA -0.469 61.728 62.100 0.162 0.000 0.954 134 T CB 0.346 69.296 68.868 0.137 0.000 0.994 134 T HN 0.487 nan 8.240 nan 0.000 0.479 135 A N 2.408 125.235 122.820 0.012 0.000 2.302 135 A HA 0.681 5.001 4.320 -0.000 0.000 0.295 135 A C 1.455 178.972 177.584 -0.111 0.000 1.235 135 A CA -0.615 51.344 52.037 -0.130 0.000 0.876 135 A CB 0.178 19.035 19.000 -0.237 0.000 1.133 135 A HN 0.928 nan 8.150 nan 0.000 0.533 136 A N 2.494 125.246 122.820 -0.113 0.000 2.119 136 A HA 0.267 4.587 4.320 -0.000 0.000 0.217 136 A C 0.762 178.314 177.584 -0.053 0.000 1.153 136 A CA 1.663 53.675 52.037 -0.043 0.000 0.692 136 A CB -0.372 18.641 19.000 0.022 0.000 0.799 136 A HN 0.940 nan 8.150 nan 0.000 0.458 137 D N -4.423 115.902 120.400 -0.124 0.000 2.946 137 D HA 0.259 4.899 4.640 -0.000 0.000 0.337 137 D C 0.489 176.690 176.300 -0.165 0.000 1.332 137 D CA -0.601 53.345 54.000 -0.090 0.000 0.935 137 D CB -0.252 40.553 40.800 0.007 0.000 1.440 137 D HN -0.104 nan 8.370 nan 0.000 0.540 138 M N -0.179 119.339 119.600 -0.137 0.000 2.254 138 M HA 0.095 4.575 4.480 -0.000 0.000 0.265 138 M C 1.882 178.001 176.300 -0.301 0.000 1.066 138 M CA 1.589 56.780 55.300 -0.182 0.000 1.123 138 M CB -0.233 32.287 32.600 -0.133 0.000 1.388 138 M HN 0.597 nan 8.290 nan 0.000 0.425 139 A N 0.310 122.912 122.820 -0.364 0.000 1.898 139 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 139 A C 2.275 179.542 177.584 -0.528 0.000 1.181 139 A CA 1.717 53.428 52.037 -0.544 0.000 0.620 139 A CB -0.827 17.805 19.000 -0.613 0.000 0.819 139 A HN 0.474 nan 8.150 nan 0.000 0.442 140 A N -1.239 121.217 122.820 -0.608 0.000 2.121 140 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 140 A C 2.032 179.260 177.584 -0.593 0.000 1.154 140 A CA 1.324 52.822 52.037 -0.899 0.000 0.679 140 A CB -0.373 17.910 19.000 -1.195 0.000 0.795 140 A HN 0.528 nan 8.150 nan 0.000 0.458 141 Q N -0.558 118.974 119.800 -0.447 0.000 2.167 141 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 141 Q C 2.047 177.840 176.000 -0.346 0.000 0.970 141 Q CA 1.859 57.428 55.803 -0.389 0.000 0.855 141 Q CB -0.596 28.003 28.738 -0.233 0.000 0.911 141 Q HN 0.685 nan 8.270 nan 0.000 0.438 142 T N 0.653 114.989 114.554 -0.363 0.000 2.746 142 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 142 T C 1.881 176.380 174.700 -0.335 0.000 1.039 142 T CA 1.819 63.717 62.100 -0.336 0.000 1.142 142 T CB -0.283 68.199 68.868 -0.643 0.000 0.866 142 T HN 0.321 nan 8.240 nan 0.000 0.444 143 T N 1.491 115.763 114.554 -0.471 0.000 2.821 143 T HA -0.042 4.308 4.350 -0.000 0.000 0.267 143 T C 1.953 176.109 174.700 -0.906 0.000 1.046 143 T CA 1.059 62.718 62.100 -0.735 0.000 1.139 143 T CB -0.110 68.252 68.868 -0.843 0.000 0.871 143 T HN 0.381 nan 8.240 nan 0.000 0.454 144 K N 0.170 120.145 120.400 -0.708 0.000 2.025 144 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 144 K C 2.127 178.507 176.600 -0.367 0.000 1.049 144 K CA 1.427 57.365 56.287 -0.582 0.000 0.933 144 K CB -0.150 32.049 32.500 -0.502 0.000 0.714 144 K HN 0.521 nan 8.250 nan 0.000 0.438 145 H N -0.156 118.790 119.070 -0.206 0.000 2.353 145 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 145 H C 2.110 177.382 175.328 -0.093 0.000 1.090 145 H CA 1.896 57.869 56.048 -0.124 0.000 1.327 145 H CB 0.105 29.791 29.762 -0.126 0.000 1.383 145 H HN 0.138 nan 8.280 nan 0.000 0.508 146 K N 0.007 120.401 120.400 -0.011 0.000 2.057 146 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 146 K C 1.392 178.085 176.600 0.155 0.000 1.049 146 K CA 1.442 57.746 56.287 0.029 0.000 0.931 146 K CB -0.010 32.473 32.500 -0.028 0.000 0.714 146 K HN 0.273 nan 8.250 nan 0.000 0.440 147 W N 1.665 122.853 121.300 -0.186 0.000 2.436 147 W HA 0.014 4.674 4.660 -0.000 0.000 0.284 147 W C 1.691 178.144 176.519 -0.110 0.000 1.225 147 W CA 0.547 57.766 57.345 -0.210 0.000 1.271 147 W CB -0.495 28.676 29.460 -0.482 0.000 1.114 147 W HN 0.252 nan 8.180 nan 0.000 0.559 148 E N 0.232 120.493 120.200 0.102 0.000 2.028 148 E HA -0.125 4.224 4.350 -0.000 0.000 0.191 148 E C 2.388 178.857 176.600 -0.219 0.000 0.988 148 E CA 1.447 57.844 56.400 -0.005 0.000 0.799 148 E CB -0.641 29.084 29.700 0.042 0.000 0.755 148 E HN 0.060 nan 8.360 nan 0.000 0.447 149 A N 1.489 124.257 122.820 -0.086 0.000 1.927 149 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 149 A C 2.246 179.805 177.584 -0.042 0.000 1.185 149 A CA 2.001 53.998 52.037 -0.068 0.000 0.639 149 A CB -0.596 18.411 19.000 0.013 0.000 0.820 149 A HN 0.291 nan 8.150 nan 0.000 0.451 150 A N -2.172 120.646 122.820 -0.003 0.000 2.379 150 A HA 0.301 4.621 4.320 -0.000 0.000 0.236 150 A C 0.462 178.112 177.584 0.110 0.000 1.272 150 A CA 0.196 52.276 52.037 0.072 0.000 0.886 150 A CB -0.576 18.460 19.000 0.060 0.000 0.962 150 A HN 0.605 nan 8.150 nan 0.000 0.504 151 H N -1.094 118.021 119.070 0.076 0.000 2.527 151 H HA -0.138 4.418 4.556 -0.000 0.000 0.321 151 H C 1.145 176.497 175.328 0.042 0.000 1.092 151 H CA 0.555 56.646 56.048 0.073 0.000 1.118 151 H CB -1.795 27.993 29.762 0.043 0.000 1.536 151 H HN 0.296 nan 8.280 nan 0.000 0.407 152 V N -0.098 119.868 119.914 0.088 0.000 2.427 152 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 152 V C 2.518 178.656 176.094 0.072 0.000 1.051 152 V CA 2.115 64.408 62.300 -0.013 0.000 1.048 152 V CB -0.424 31.256 31.823 -0.239 0.000 0.666 152 V HN 0.732 nan 8.190 nan 0.000 0.456 153 A N -0.238 122.706 122.820 0.206 0.000 1.970 153 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 153 A C 2.082 179.661 177.584 -0.009 0.000 1.170 153 A CA 1.312 53.395 52.037 0.077 0.000 0.645 153 A CB -0.319 18.658 19.000 -0.038 0.000 0.816 153 A HN 0.538 nan 8.150 nan 0.000 0.447 154 E N -0.211 120.016 120.200 0.044 0.000 2.051 154 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 154 E C 2.141 178.737 176.600 -0.008 0.000 0.991 154 E CA 1.629 58.040 56.400 0.018 0.000 0.799 154 E CB -0.255 29.474 29.700 0.049 0.000 0.748 154 E HN 0.761 nan 8.360 nan 0.000 0.449 155 Q N 0.108 119.902 119.800 -0.010 0.000 2.079 155 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 155 Q C 2.146 178.126 176.000 -0.033 0.000 0.974 155 Q CA 0.982 56.768 55.803 -0.028 0.000 0.840 155 Q CB -0.052 28.657 28.738 -0.049 0.000 0.898 155 Q HN 0.277 nan 8.270 nan 0.000 0.430 156 L N 0.080 121.257 121.223 -0.077 0.000 2.013 156 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 156 L C 2.747 179.627 176.870 0.017 0.000 1.073 156 L CA 1.590 56.380 54.840 -0.084 0.000 0.753 156 L CB -0.506 41.431 42.059 -0.203 0.000 0.890 156 L HN 0.251 nan 8.230 nan 0.000 0.432 157 R N 0.089 120.571 120.500 -0.029 0.000 2.096 157 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 157 R C 2.323 178.590 176.300 -0.054 0.000 1.127 157 R CA 1.430 57.503 56.100 -0.045 0.000 0.968 157 R CB -0.221 30.033 30.300 -0.076 0.000 0.861 157 R HN 0.373 nan 8.270 nan 0.000 0.440 158 A N 0.122 122.926 122.820 -0.027 0.000 1.902 158 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 158 A C 1.984 179.573 177.584 0.009 0.000 1.181 158 A CA 1.419 53.438 52.037 -0.030 0.000 0.623 158 A CB -0.938 18.054 19.000 -0.013 0.000 0.818 158 A HN 0.608 nan 8.150 nan 0.000 0.443 159 Y N 0.518 120.793 120.300 -0.042 0.000 2.053 159 Y HA -0.244 4.306 4.550 -0.000 0.000 0.277 159 Y C 2.026 177.955 175.900 0.049 0.000 1.159 159 Y CA 2.210 60.315 58.100 0.009 0.000 1.125 159 Y CB -0.434 38.022 38.460 -0.007 0.000 0.969 159 Y HN 0.218 nan 8.280 nan 0.000 0.492 160 L N -0.017 121.244 121.223 0.063 0.000 2.046 160 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 160 L C 2.363 179.208 176.870 -0.042 0.000 1.077 160 L CA 1.872 56.748 54.840 0.061 0.000 0.747 160 L CB -0.515 41.671 42.059 0.212 0.000 0.896 160 L HN 0.300 nan 8.230 nan 0.000 0.432 161 E N -0.682 119.360 120.200 -0.265 0.000 2.285 161 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 161 E C 1.720 178.145 176.600 -0.291 0.000 0.997 161 E CA 0.694 56.739 56.400 -0.591 0.000 0.845 161 E CB 0.113 29.381 29.700 -0.720 0.000 0.782 161 E HN 0.567 nan 8.360 nan 0.000 0.491 162 G N 0.331 109.016 108.800 -0.190 0.000 2.495 162 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.219 162 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.219 162 G C 1.390 176.201 174.900 -0.148 0.000 1.875 162 G CA 0.424 45.440 45.100 -0.141 0.000 0.757 162 G HN 0.046 nan 8.290 nan 0.000 0.682 163 T N 0.746 115.204 114.554 -0.161 0.000 2.649 163 T HA -0.299 4.050 4.350 -0.000 0.000 0.268 163 T C 2.294 176.903 174.700 -0.152 0.000 1.036 163 T CA 1.704 63.707 62.100 -0.162 0.000 1.157 163 T CB -0.852 68.017 68.868 0.003 0.000 0.861 163 T HN 0.369 nan 8.240 nan 0.000 0.445 164 c N 1.124 119.511 118.600 -0.355 0.000 2.413 164 c HA -0.080 4.490 4.570 -0.000 0.000 0.277 164 c C 2.813 176.938 174.090 0.058 0.000 1.228 164 c CA 0.831 57.068 56.329 -0.154 0.000 1.731 164 c CB -1.277 41.079 42.510 -0.258 0.000 2.042 164 c HN 0.434 nan 8.230 nan 0.000 0.468 165 V N 0.581 120.506 119.914 0.018 0.000 2.515 165 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 165 V C 2.357 178.435 176.094 -0.025 0.000 1.058 165 V CA 2.254 64.584 62.300 0.049 0.000 1.064 165 V CB -0.758 31.128 31.823 0.105 0.000 0.675 165 V HN 0.619 nan 8.190 nan 0.000 0.461 166 E N -1.134 119.008 120.200 -0.096 0.000 2.072 166 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 166 E C 2.063 178.507 176.600 -0.260 0.000 0.985 166 E CA 1.482 57.763 56.400 -0.199 0.000 0.801 166 E CB -0.190 29.334 29.700 -0.294 0.000 0.750 166 E HN 0.718 nan 8.360 nan 0.000 0.452 167 W N 0.725 121.899 121.300 -0.209 0.000 2.358 167 W HA -0.166 4.494 4.660 -0.000 0.000 0.303 167 W C 2.216 178.369 176.519 -0.610 0.000 1.208 167 W CA -0.034 57.048 57.345 -0.438 0.000 1.274 167 W CB -0.308 29.013 29.460 -0.232 0.000 1.138 167 W HN 0.134 nan 8.180 nan 0.000 0.515 168 L N 1.136 122.338 121.223 -0.035 0.000 2.012 168 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 168 L C 2.346 179.056 176.870 -0.267 0.000 1.073 168 L CA 1.898 56.694 54.840 -0.073 0.000 0.748 168 L CB -0.852 41.195 42.059 -0.019 0.000 0.891 168 L HN -0.062 nan 8.230 nan 0.000 0.431 169 R N -0.912 119.426 120.500 -0.271 0.000 2.096 169 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 169 R C 2.423 178.594 176.300 -0.215 0.000 1.127 169 R CA 1.477 57.386 56.100 -0.317 0.000 0.968 169 R CB -0.467 29.785 30.300 -0.081 0.000 0.861 169 R HN 0.414 nan 8.270 nan 0.000 0.440 170 R N 0.219 120.602 120.500 -0.195 0.000 2.073 170 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 170 R C 1.834 178.094 176.300 -0.067 0.000 1.134 170 R CA 1.618 57.636 56.100 -0.138 0.000 0.952 170 R CB -0.203 29.978 30.300 -0.198 0.000 0.850 170 R HN 0.180 nan 8.270 nan 0.000 0.433 171 Y N 0.843 121.069 120.300 -0.124 0.000 2.242 171 Y HA -0.104 4.446 4.550 -0.000 0.000 0.291 171 Y C 2.144 177.710 175.900 -0.557 0.000 1.137 171 Y CA 0.709 58.632 58.100 -0.295 0.000 1.181 171 Y CB -0.545 37.736 38.460 -0.298 0.000 0.989 171 Y HN 0.059 nan 8.280 nan 0.000 0.527 172 L N -0.548 120.462 121.223 -0.354 0.000 2.141 172 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 172 L C 2.343 179.085 176.870 -0.214 0.000 1.094 172 L CA 1.035 55.600 54.840 -0.459 0.000 0.763 172 L CB -0.349 41.216 42.059 -0.822 0.000 0.908 172 L HN 0.078 nan 8.230 nan 0.000 0.437 173 E N 0.312 120.462 120.200 -0.083 0.000 2.007 173 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 173 E C 1.970 178.548 176.600 -0.037 0.000 0.999 173 E CA 1.188 57.603 56.400 0.025 0.000 0.811 173 E CB -0.614 29.120 29.700 0.058 0.000 0.762 173 E HN 0.387 nan 8.360 nan 0.000 0.450 174 N N 0.293 118.969 118.700 -0.041 0.000 2.094 174 N HA -0.115 4.625 4.740 -0.000 0.000 0.191 174 N C 1.541 177.008 175.510 -0.071 0.000 1.023 174 N CA 1.532 54.587 53.050 0.009 0.000 0.857 174 N CB -0.571 37.998 38.487 0.138 0.000 1.013 174 N HN 0.261 nan 8.380 nan 0.000 0.426 175 G N 0.345 108.910 108.800 -0.390 0.000 3.448 175 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.261 175 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.261 175 G C 1.165 175.839 174.900 -0.376 0.000 1.173 175 G CA -0.350 44.359 45.100 -0.652 0.000 0.835 175 G HN 0.184 nan 8.290 nan 0.000 0.534 176 K N 0.849 121.137 120.400 -0.186 0.000 2.052 176 K HA -0.201 4.119 4.320 -0.000 0.000 0.215 176 K C 1.901 178.468 176.600 -0.056 0.000 1.053 176 K CA 1.622 57.858 56.287 -0.084 0.000 0.934 176 K CB 0.028 32.520 32.500 -0.012 0.000 0.717 176 K HN 0.235 nan 8.250 nan 0.000 0.450 177 E N -0.363 119.813 120.200 -0.039 0.000 2.204 177 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 177 E C 1.951 178.536 176.600 -0.026 0.000 0.989 177 E CA 1.069 57.461 56.400 -0.013 0.000 0.824 177 E CB -0.050 29.653 29.700 0.006 0.000 0.756 177 E HN 0.404 nan 8.360 nan 0.000 0.477 178 T N 1.052 115.565 114.554 -0.068 0.000 2.866 178 T HA 0.075 4.425 4.350 -0.000 0.000 0.250 178 T C 2.083 176.717 174.700 -0.109 0.000 1.033 178 T CA 0.436 62.486 62.100 -0.083 0.000 1.145 178 T CB 0.009 68.859 68.868 -0.031 0.000 0.866 178 T HN 0.036 nan 8.240 nan 0.000 0.434 179 L N 0.654 121.779 121.223 -0.163 0.000 2.209 179 L HA 0.118 4.458 4.340 -0.000 0.000 0.207 179 L C 2.532 179.423 176.870 0.034 0.000 1.094 179 L CA 0.921 55.698 54.840 -0.106 0.000 0.790 179 L CB -0.349 41.511 42.059 -0.331 0.000 0.932 179 L HN 0.213 nan 8.230 nan 0.000 0.447 180 Q N 0.374 120.188 119.800 0.024 0.000 2.424 180 Q HA 0.002 4.342 4.340 -0.000 0.000 0.204 180 Q C 0.646 176.750 176.000 0.174 0.000 0.933 180 Q CA -0.144 55.736 55.803 0.128 0.000 0.929 180 Q CB 0.170 28.979 28.738 0.118 0.000 1.037 180 Q HN 0.447 nan 8.270 nan 0.000 0.511 181 R N 1.652 122.242 120.500 0.150 0.000 2.811 181 R HA 0.078 4.418 4.340 -0.000 0.000 0.265 181 R C -0.528 175.936 176.300 0.274 0.000 1.026 181 R CA 0.792 56.995 56.100 0.171 0.000 1.142 181 R CB 0.223 30.592 30.300 0.115 0.000 1.027 181 R HN -0.160 nan 8.270 nan 0.000 0.465 182 T N -0.273 114.425 114.554 0.240 0.000 2.949 182 T HA 0.258 4.608 4.350 -0.000 0.000 0.300 182 T C -1.320 173.544 174.700 0.275 0.000 0.988 182 T CA -1.126 61.145 62.100 0.285 0.000 0.993 182 T CB 1.544 70.530 68.868 0.197 0.000 0.984 182 T HN 0.545 nan 8.240 nan 0.000 0.442 183 D N 2.852 123.462 120.400 0.350 0.000 2.373 183 D HA 0.558 5.198 4.640 -0.000 0.000 0.227 183 D C 0.399 176.860 176.300 0.267 0.000 1.091 183 D CA -0.187 53.975 54.000 0.270 0.000 0.840 183 D CB 1.444 42.391 40.800 0.246 0.000 1.060 183 D HN 0.916 nan 8.370 nan 0.000 0.502 184 A N 4.087 127.026 122.820 0.198 0.000 2.445 184 A HA 0.412 4.732 4.320 -0.000 0.000 0.242 184 A C -2.029 175.601 177.584 0.077 0.000 1.075 184 A CA -0.903 51.219 52.037 0.142 0.000 0.777 184 A CB -0.169 18.907 19.000 0.126 0.000 1.013 184 A HN 0.346 nan 8.150 nan 0.000 0.493 185 P HA 0.178 nan 4.420 nan 0.000 0.271 185 P C -0.889 176.460 177.300 0.081 0.000 1.216 185 P CA 0.037 63.176 63.100 0.065 0.000 0.771 185 P CB 0.505 32.150 31.700 -0.092 0.000 0.864 186 K N 1.512 121.981 120.400 0.115 0.000 2.227 186 K HA 0.383 4.703 4.320 -0.000 0.000 0.280 186 K C 0.181 176.830 176.600 0.081 0.000 1.041 186 K CA -0.311 56.030 56.287 0.089 0.000 0.905 186 K CB 0.649 33.199 32.500 0.084 0.000 1.068 186 K HN 0.462 nan 8.250 nan 0.000 0.470 187 T N 0.753 115.349 114.554 0.070 0.000 2.833 187 T HA 0.357 4.707 4.350 -0.000 0.000 0.297 187 T C -0.561 174.203 174.700 0.108 0.000 1.015 187 T CA -1.021 61.109 62.100 0.050 0.000 0.963 187 T CB 0.388 69.260 68.868 0.007 0.000 0.955 187 T HN 0.715 nan 8.240 nan 0.000 0.449 188 H N 1.997 121.164 119.070 0.161 0.000 2.754 188 H HA 0.814 5.370 4.556 -0.000 0.000 0.352 188 H C -0.649 174.822 175.328 0.239 0.000 1.213 188 H CA -1.835 54.317 56.048 0.174 0.000 1.244 188 H CB 1.103 30.941 29.762 0.126 0.000 1.843 188 H HN 0.422 nan 8.280 nan 0.000 0.587 189 M N 2.384 122.296 119.600 0.519 0.000 2.134 189 M HA 0.291 4.771 4.480 -0.000 0.000 0.310 189 M C -0.941 175.486 176.300 0.211 0.000 0.966 189 M CA -0.543 54.984 55.300 0.377 0.000 0.922 189 M CB 1.368 34.297 32.600 0.550 0.000 1.537 189 M HN 0.947 nan 8.290 nan 0.000 0.424 190 T N -1.118 113.488 114.554 0.087 0.000 2.856 190 T HA 0.532 4.882 4.350 -0.000 0.000 0.283 190 T C -0.671 173.860 174.700 -0.282 0.000 1.008 190 T CA -0.607 61.457 62.100 -0.060 0.000 0.997 190 T CB 2.185 71.156 68.868 0.173 0.000 0.992 190 T HN 0.662 nan 8.240 nan 0.000 0.454 191 H N 2.387 121.117 119.070 -0.567 0.000 2.860 191 H HA 0.318 4.874 4.556 -0.000 0.000 0.312 191 H C -1.212 173.776 175.328 -0.567 0.000 0.995 191 H CA -0.491 55.188 56.048 -0.616 0.000 1.311 191 H CB 0.613 29.859 29.762 -0.860 0.000 1.478 191 H HN 0.687 nan 8.280 nan 0.000 0.508 192 H N 2.402 121.223 119.070 -0.414 0.000 2.966 192 H HA 0.278 4.834 4.556 -0.000 0.000 0.347 192 H C -0.474 174.665 175.328 -0.315 0.000 1.048 192 H CA -0.311 55.569 56.048 -0.280 0.000 1.295 192 H CB 1.912 31.569 29.762 -0.175 0.000 1.744 192 H HN 0.760 nan 8.280 nan 0.000 0.513 193 A N 1.892 124.641 122.820 -0.119 0.000 2.310 193 A HA 0.377 4.697 4.320 -0.000 0.000 0.260 193 A C 1.211 178.723 177.584 -0.120 0.000 1.112 193 A CA 0.440 52.388 52.037 -0.149 0.000 0.804 193 A CB 0.226 19.162 19.000 -0.108 0.000 1.081 193 A HN 0.552 nan 8.150 nan 0.000 0.499 194 V N -3.265 116.568 119.914 -0.135 0.000 3.431 194 V HA 0.316 4.436 4.120 -0.000 0.000 0.255 194 V C 0.605 176.620 176.094 -0.133 0.000 1.403 194 V CA 1.105 63.332 62.300 -0.123 0.000 1.101 194 V CB -0.893 30.858 31.823 -0.120 0.000 0.891 194 V HN 1.340 nan 8.190 nan 0.000 0.446 195 S N -0.177 115.416 115.700 -0.178 0.000 2.998 195 S HA 0.522 4.992 4.470 -0.000 0.000 0.321 195 S C -0.525 173.891 174.600 -0.306 0.000 1.171 195 S CA 0.146 58.190 58.200 -0.259 0.000 0.882 195 S CB 1.377 64.360 63.200 -0.362 0.000 1.301 195 S HN 0.085 nan 8.310 nan 0.000 0.629 196 D N 0.714 120.836 120.400 -0.464 0.000 2.325 196 D HA 0.241 4.881 4.640 -0.000 0.000 0.225 196 D C 0.625 176.797 176.300 -0.213 0.000 1.096 196 D CA 0.340 54.172 54.000 -0.280 0.000 0.844 196 D CB -0.229 40.486 40.800 -0.142 0.000 0.925 196 D HN 0.729 nan 8.370 nan 0.000 0.513 197 H N -2.525 116.536 119.070 -0.015 0.000 3.664 197 H HA 0.311 4.867 4.556 -0.000 0.000 0.265 197 H C -0.238 175.077 175.328 -0.022 0.000 1.147 197 H CA -0.281 55.762 56.048 -0.010 0.000 1.142 197 H CB 0.511 30.269 29.762 -0.006 0.000 1.870 197 H HN -0.013 nan 8.280 nan 0.000 0.820 198 E N 1.402 121.574 120.200 -0.047 0.000 2.244 198 E HA 0.768 5.118 4.350 -0.000 0.000 0.266 198 E C -1.022 175.510 176.600 -0.112 0.000 0.914 198 E CA -1.103 55.267 56.400 -0.048 0.000 0.794 198 E CB 2.846 32.506 29.700 -0.066 0.000 1.210 198 E HN 0.379 nan 8.360 nan 0.000 0.414 199 A N 1.538 124.264 122.820 -0.157 0.000 2.429 199 A HA 0.429 4.749 4.320 -0.000 0.000 0.289 199 A C -0.820 176.524 177.584 -0.401 0.000 1.043 199 A CA -0.690 51.170 52.037 -0.294 0.000 0.722 199 A CB 1.411 20.277 19.000 -0.223 0.000 1.243 199 A HN 0.422 nan 8.150 nan 0.000 0.415 200 T N 3.475 117.758 114.554 -0.451 0.000 2.733 200 T HA 0.543 4.893 4.350 -0.000 0.000 0.294 200 T C -0.112 174.342 174.700 -0.409 0.000 0.956 200 T CA 0.087 61.959 62.100 -0.380 0.000 0.987 200 T CB 0.131 68.835 68.868 -0.274 0.000 0.920 200 T HN 0.451 nan 8.240 nan 0.000 0.470 201 L N 3.793 124.809 121.223 -0.344 0.000 2.331 201 L HA 0.750 5.089 4.340 -0.000 0.000 0.275 201 L C 0.263 177.087 176.870 -0.076 0.000 1.022 201 L CA -1.059 53.669 54.840 -0.186 0.000 0.812 201 L CB 1.350 43.362 42.059 -0.078 0.000 1.257 201 L HN 0.594 nan 8.230 nan 0.000 0.435 202 R N 1.544 122.059 120.500 0.024 0.000 2.561 202 R HA 0.436 4.776 4.340 -0.000 0.000 0.297 202 R C -1.252 175.100 176.300 0.087 0.000 0.969 202 R CA -0.460 55.640 56.100 -0.000 0.000 0.879 202 R CB 1.129 31.233 30.300 -0.327 0.000 1.178 202 R HN 0.561 nan 8.270 nan 0.000 0.445 203 c N 5.770 124.499 118.600 0.216 0.000 2.252 203 c HA 0.447 5.017 4.570 -0.000 0.000 0.342 203 c C -0.555 173.534 174.090 -0.002 0.000 1.110 203 c CA -0.555 55.763 56.329 -0.018 0.000 1.581 203 c CB -1.473 40.809 42.510 -0.380 0.000 2.087 203 c HN 0.871 nan 8.230 nan 0.000 0.500 204 W N 4.444 125.723 121.300 -0.035 0.000 2.315 204 W HA 0.517 5.177 4.660 -0.000 0.000 0.316 204 W C 0.262 176.769 176.519 -0.020 0.000 1.211 204 W CA -0.571 56.758 57.345 -0.028 0.000 1.201 204 W CB 0.980 30.281 29.460 -0.265 0.000 1.184 204 W HN 0.788 nan 8.180 nan 0.000 0.544 205 A N 5.508 128.598 122.820 0.449 0.000 2.311 205 A HA 0.804 5.124 4.320 -0.000 0.000 0.306 205 A C -1.280 176.638 177.584 0.557 0.000 1.189 205 A CA -0.522 51.727 52.037 0.355 0.000 0.791 205 A CB 0.442 19.542 19.000 0.166 0.000 1.172 205 A HN 0.674 nan 8.150 nan 0.000 0.481 206 L N 1.022 122.465 121.223 0.367 0.000 2.327 206 L HA 0.668 5.008 4.340 -0.000 0.000 0.258 206 L C 0.976 177.927 176.870 0.135 0.000 1.024 206 L CA -0.746 54.196 54.840 0.170 0.000 0.825 206 L CB 1.982 44.019 42.059 -0.036 0.000 1.386 206 L HN 0.761 nan 8.230 nan 0.000 0.417 207 S N 0.165 115.813 115.700 -0.086 0.000 3.482 207 S HA -0.185 4.285 4.470 -0.000 0.000 0.294 207 S C -0.244 174.372 174.600 0.027 0.000 1.244 207 S CA 0.945 59.114 58.200 -0.052 0.000 0.911 207 S CB -1.444 61.765 63.200 0.014 0.000 1.070 207 S HN 0.545 nan 8.310 nan 0.000 0.614 208 F N -0.289 119.699 119.950 0.064 0.000 2.399 208 F HA 0.828 5.355 4.527 -0.000 0.000 0.328 208 F C -0.378 175.608 175.800 0.310 0.000 1.084 208 F CA -1.254 56.772 58.000 0.042 0.000 1.053 208 F CB 0.554 39.364 39.000 -0.317 0.000 1.209 208 F HN 0.093 nan 8.300 nan 0.000 0.502 209 Y N 2.852 123.410 120.300 0.429 0.000 2.442 209 Y HA 0.480 5.030 4.550 -0.000 0.000 0.330 209 Y C -2.858 173.330 175.900 0.480 0.000 1.100 209 Y CA -2.440 55.933 58.100 0.455 0.000 1.034 209 Y CB 2.345 40.990 38.460 0.308 0.000 1.285 209 Y HN 0.505 nan 8.280 nan 0.000 0.440 210 P HA 0.225 nan 4.420 nan 0.000 0.289 210 P C -0.117 177.145 177.300 -0.064 0.000 1.299 210 P CA 0.298 62.923 63.100 -0.792 0.000 0.766 210 P CB 0.909 32.185 31.700 -0.707 0.000 1.226 211 A N -1.058 121.558 122.820 -0.340 0.000 2.067 211 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 211 A C 1.126 178.705 177.584 -0.008 0.000 1.158 211 A CA 1.045 52.880 52.037 -0.336 0.000 0.661 211 A CB -1.087 17.296 19.000 -1.028 0.000 0.801 211 A HN 0.579 nan 8.150 nan 0.000 0.452 212 E N 0.037 120.189 120.200 -0.081 0.000 2.366 212 E HA 0.448 4.798 4.350 -0.000 0.000 0.266 212 E C -0.604 175.979 176.600 -0.028 0.000 1.015 212 E CA 0.360 56.710 56.400 -0.084 0.000 0.906 212 E CB 0.033 29.648 29.700 -0.143 0.000 0.979 212 E HN 0.401 nan 8.360 nan 0.000 0.443 213 I N 2.901 123.434 120.570 -0.061 0.000 2.882 213 I HA 0.315 4.485 4.170 -0.000 0.000 0.298 213 I C -1.341 174.716 176.117 -0.100 0.000 1.462 213 I CA -0.387 60.859 61.300 -0.090 0.000 1.000 213 I CB 2.292 40.056 38.000 -0.394 0.000 1.340 213 I HN 0.460 nan 8.210 nan 0.000 0.462 214 T N 6.387 120.889 114.554 -0.088 0.000 2.824 214 T HA 0.585 4.935 4.350 -0.000 0.000 0.282 214 T C -0.819 173.843 174.700 -0.064 0.000 0.993 214 T CA -0.423 61.639 62.100 -0.064 0.000 0.967 214 T CB 1.429 70.272 68.868 -0.042 0.000 0.960 214 T HN 0.275 nan 8.240 nan 0.000 0.441 215 L N 2.636 123.831 121.223 -0.047 0.000 2.341 215 L HA 0.726 5.066 4.340 -0.000 0.000 0.278 215 L C -0.263 176.610 176.870 0.004 0.000 1.005 215 L CA -0.521 54.295 54.840 -0.039 0.000 0.818 215 L CB 2.080 44.117 42.059 -0.038 0.000 1.259 215 L HN 0.641 nan 8.230 nan 0.000 0.418 216 T N 0.990 115.546 114.554 0.003 0.000 3.395 216 T HA 0.218 4.568 4.350 -0.000 0.000 0.330 216 T C -0.865 173.889 174.700 0.090 0.000 1.076 216 T CA -0.611 61.535 62.100 0.076 0.000 1.070 216 T CB 0.764 69.682 68.868 0.083 0.000 1.119 216 T HN 0.345 nan 8.240 nan 0.000 0.462 217 W N 2.359 123.706 121.300 0.078 0.000 1.924 217 W HA 0.461 5.121 4.660 -0.000 0.000 0.363 217 W C 0.693 177.291 176.519 0.131 0.000 1.435 217 W CA -0.006 57.396 57.345 0.095 0.000 1.497 217 W CB 0.545 30.056 29.460 0.085 0.000 1.263 217 W HN 0.382 nan 8.180 nan 0.000 0.667 218 Q N 1.148 121.298 119.800 0.583 0.000 2.501 218 Q HA 0.484 4.824 4.340 -0.000 0.000 0.288 218 Q C -1.345 174.870 176.000 0.358 0.000 1.051 218 Q CA -1.253 54.780 55.803 0.383 0.000 0.788 218 Q CB 2.570 31.504 28.738 0.326 0.000 1.469 218 Q HN 0.578 nan 8.270 nan 0.000 0.416 219 R N 1.302 121.909 120.500 0.179 0.000 2.983 219 R HA 0.154 4.494 4.340 -0.000 0.000 0.290 219 R C -0.979 175.319 176.300 -0.004 0.000 1.327 219 R CA 0.166 56.270 56.100 0.006 0.000 1.062 219 R CB 0.329 30.566 30.300 -0.104 0.000 1.307 219 R HN 0.633 nan 8.270 nan 0.000 0.389 220 D N 1.613 122.008 120.400 -0.008 0.000 4.539 220 D HA -0.316 4.324 4.640 -0.000 0.000 0.229 220 D C 1.175 177.488 176.300 0.022 0.000 0.808 220 D CA 2.664 56.664 54.000 -0.000 0.000 1.904 220 D CB -1.309 39.477 40.800 -0.023 0.000 1.096 220 D HN 0.647 nan 8.370 nan 0.000 0.404 221 G N 0.013 108.828 108.800 0.024 0.000 2.733 221 G HA2 0.111 4.071 3.960 -0.000 0.000 0.213 221 G HA3 0.111 4.071 3.960 -0.000 0.000 0.213 221 G C 1.025 175.957 174.900 0.054 0.000 1.351 221 G CA 2.012 47.132 45.100 0.033 0.000 0.853 221 G HN 0.536 nan 8.290 nan 0.000 0.590 222 E N -2.669 117.574 120.200 0.072 0.000 3.016 222 E HA 0.066 4.416 4.350 -0.000 0.000 0.275 222 E C 0.243 176.921 176.600 0.130 0.000 1.124 222 E CA 0.423 56.889 56.400 0.108 0.000 1.928 222 E CB 0.169 29.925 29.700 0.092 0.000 2.292 222 E HN 0.416 nan 8.360 nan 0.000 1.055 223 D N -1.583 118.881 120.400 0.105 0.000 2.245 223 D HA 0.108 4.748 4.640 -0.000 0.000 0.083 223 D C 0.497 176.835 176.300 0.064 0.000 1.462 223 D CA 0.095 54.153 54.000 0.097 0.000 1.234 223 D CB 1.296 42.180 40.800 0.140 0.000 2.638 223 D HN 0.163 nan 8.370 nan 0.000 0.203 224 Q N -0.638 119.200 119.800 0.065 0.000 1.085 224 Q HA -0.043 4.297 4.340 -0.000 0.000 0.244 224 Q C -0.801 175.227 176.000 0.046 0.000 1.057 224 Q CA 1.880 57.710 55.803 0.046 0.000 0.901 224 Q CB -1.759 27.066 28.738 0.145 0.000 3.059 224 Q HN 0.561 nan 8.270 nan 0.000 0.346 225 T N 0.144 114.718 114.554 0.033 0.000 3.884 225 T HA 0.358 4.708 4.350 -0.000 0.000 0.284 225 T C 0.316 175.026 174.700 0.017 0.000 0.961 225 T CA 0.004 62.122 62.100 0.029 0.000 1.071 225 T CB 0.582 69.464 68.868 0.024 0.000 1.121 225 T HN 0.230 nan 8.240 nan 0.000 0.496 226 Q N 1.919 121.725 119.800 0.010 0.000 1.157 226 Q HA 0.119 4.459 4.340 -0.000 0.000 0.800 226 Q C 0.586 176.578 176.000 -0.014 0.000 0.884 226 Q CA 0.635 56.436 55.803 -0.003 0.000 0.870 226 Q CB 0.026 28.759 28.738 -0.008 0.000 1.616 226 Q HN 0.424 nan 8.270 nan 0.000 0.235 227 D N 1.057 121.435 120.400 -0.037 0.000 2.713 227 D HA 0.098 4.738 4.640 -0.000 0.000 0.229 227 D C -0.773 175.478 176.300 -0.082 0.000 1.136 227 D CA 0.077 54.043 54.000 -0.057 0.000 1.010 227 D CB -0.121 40.633 40.800 -0.077 0.000 1.084 227 D HN 0.078 nan 8.370 nan 0.000 0.495 228 T N 0.798 115.334 114.554 -0.030 0.000 3.078 228 T HA 0.168 4.518 4.350 -0.000 0.000 0.328 228 T C 0.199 174.944 174.700 0.074 0.000 0.987 228 T CA -0.917 61.186 62.100 0.005 0.000 1.049 228 T CB 1.483 70.371 68.868 0.034 0.000 1.011 228 T HN 0.277 nan 8.240 nan 0.000 0.463 229 E N 3.241 123.514 120.200 0.122 0.000 2.376 229 E HA 0.702 5.052 4.350 -0.000 0.000 0.254 229 E C -0.538 176.162 176.600 0.166 0.000 1.213 229 E CA -0.978 55.534 56.400 0.187 0.000 0.945 229 E CB 1.394 31.293 29.700 0.331 0.000 1.057 229 E HN 0.437 nan 8.360 nan 0.000 0.479 230 L N 0.375 121.605 121.223 0.013 0.000 2.513 230 L HA 0.488 4.828 4.340 -0.000 0.000 0.261 230 L C -1.554 175.032 176.870 -0.474 0.000 0.945 230 L CA -0.865 53.848 54.840 -0.213 0.000 0.848 230 L CB 2.065 44.064 42.059 -0.100 0.000 1.334 230 L HN 0.661 nan 8.230 nan 0.000 0.407 231 V N 0.164 119.641 119.914 -0.727 0.000 3.078 231 V HA 0.569 4.689 4.120 -0.000 0.000 0.311 231 V C -0.220 175.650 176.094 -0.374 0.000 1.138 231 V CA -0.906 61.024 62.300 -0.617 0.000 1.007 231 V CB 1.746 33.026 31.823 -0.905 0.000 1.045 231 V HN 0.902 nan 8.190 nan 0.000 0.432 232 E N 1.044 121.109 120.200 -0.225 0.000 2.508 232 E HA 0.094 4.444 4.350 -0.000 0.000 0.266 232 E C -0.138 176.417 176.600 -0.074 0.000 1.010 232 E CA 0.313 56.641 56.400 -0.121 0.000 0.955 232 E CB 0.504 30.157 29.700 -0.079 0.000 0.946 232 E HN 0.881 nan 8.360 nan 0.000 0.454 233 T N 4.839 119.389 114.554 -0.006 0.000 2.870 233 T HA 0.155 4.504 4.350 -0.000 0.000 0.300 233 T C -0.033 174.744 174.700 0.128 0.000 0.989 233 T CA -0.078 62.081 62.100 0.099 0.000 1.139 233 T CB 0.234 69.169 68.868 0.112 0.000 0.920 233 T HN 0.397 nan 8.240 nan 0.000 0.537 234 R N 3.201 123.819 120.500 0.197 0.000 2.686 234 R HA 0.522 4.862 4.340 -0.000 0.000 0.286 234 R C -3.215 173.221 176.300 0.228 0.000 0.969 234 R CA -2.479 53.731 56.100 0.183 0.000 0.898 234 R CB 1.337 31.706 30.300 0.116 0.000 1.183 234 R HN 0.277 nan 8.270 nan 0.000 0.456 235 P HA 0.046 nan 4.420 nan 0.000 0.271 235 P C 0.081 177.282 177.300 -0.164 0.000 1.220 235 P CA 0.002 63.016 63.100 -0.144 0.000 0.768 235 P CB 1.507 33.163 31.700 -0.072 0.000 0.848 236 A N 3.478 126.130 122.820 -0.280 0.000 2.067 236 A HA 0.268 4.587 4.320 -0.000 0.000 0.217 236 A C 1.663 179.148 177.584 -0.164 0.000 1.156 236 A CA 1.222 53.146 52.037 -0.188 0.000 0.683 236 A CB -1.171 17.706 19.000 -0.206 0.000 0.808 236 A HN 0.697 nan 8.150 nan 0.000 0.455 237 G N -0.149 108.526 108.800 -0.208 0.000 2.159 237 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.227 237 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.227 237 G C 0.064 174.879 174.900 -0.142 0.000 0.986 237 G CA 0.704 45.715 45.100 -0.149 0.000 0.651 237 G HN 0.881 nan 8.290 nan 0.000 0.523 238 D N -0.978 119.317 120.400 -0.175 0.000 2.599 238 D HA 0.449 5.089 4.640 -0.000 0.000 0.249 238 D C 1.558 177.761 176.300 -0.162 0.000 1.313 238 D CA 0.352 54.267 54.000 -0.142 0.000 0.815 238 D CB -0.264 40.464 40.800 -0.119 0.000 1.077 238 D HN 1.474 nan 8.370 nan 0.000 0.492 239 G N 0.219 108.889 108.800 -0.216 0.000 2.217 239 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 239 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 239 G C 0.523 175.251 174.900 -0.286 0.000 0.990 239 G CA 0.564 45.534 45.100 -0.218 0.000 0.627 239 G HN 0.855 nan 8.290 nan 0.000 0.522 240 T N -1.691 112.633 114.554 -0.382 0.000 2.919 240 T HA 0.824 5.174 4.350 -0.000 0.000 0.282 240 T C -0.356 173.889 174.700 -0.759 0.000 1.020 240 T CA -0.851 61.047 62.100 -0.338 0.000 0.994 240 T CB 2.335 71.103 68.868 -0.167 0.000 1.180 240 T HN 0.461 nan 8.240 nan 0.000 0.566 241 F N -0.227 119.476 119.950 -0.412 0.000 2.603 241 F HA 0.592 5.119 4.527 -0.000 0.000 0.317 241 F C 0.069 175.276 175.800 -0.988 0.000 1.066 241 F CA -0.994 56.653 58.000 -0.589 0.000 0.941 241 F CB 2.522 41.254 39.000 -0.447 0.000 1.291 241 F HN 0.578 nan 8.300 nan 0.000 0.472 242 Q N 1.496 121.164 119.800 -0.219 0.000 2.397 242 Q HA 0.650 4.990 4.340 -0.000 0.000 0.275 242 Q C -1.399 174.834 176.000 0.389 0.000 1.090 242 Q CA -1.299 54.545 55.803 0.069 0.000 0.809 242 Q CB 3.760 32.588 28.738 0.150 0.000 1.362 242 Q HN 0.501 nan 8.270 nan 0.000 0.431 243 K N 1.565 122.301 120.400 0.560 0.000 2.551 243 K HA 0.546 4.866 4.320 -0.000 0.000 0.269 243 K C -1.874 174.954 176.600 0.379 0.000 0.949 243 K CA -0.637 55.857 56.287 0.344 0.000 0.849 243 K CB 2.126 34.794 32.500 0.280 0.000 1.411 243 K HN 0.776 nan 8.250 nan 0.000 0.432 244 W N 0.362 121.725 121.300 0.104 0.000 3.083 244 W HA 0.812 5.472 4.660 -0.000 0.000 0.333 244 W C -1.939 174.546 176.519 -0.056 0.000 1.217 244 W CA -1.107 56.202 57.345 -0.061 0.000 1.170 244 W CB 1.325 30.539 29.460 -0.411 0.000 1.437 244 W HN 0.685 nan 8.180 nan 0.000 0.557 245 A N 1.279 124.319 122.820 0.368 0.000 2.459 245 A HA 0.812 5.132 4.320 -0.000 0.000 0.296 245 A C -1.567 176.253 177.584 0.394 0.000 1.039 245 A CA -0.422 51.834 52.037 0.365 0.000 0.698 245 A CB 1.174 20.320 19.000 0.242 0.000 1.261 245 A HN 1.352 nan 8.150 nan 0.000 0.405 246 A N 1.244 124.243 122.820 0.297 0.000 2.365 246 A HA 0.786 5.106 4.320 -0.000 0.000 0.318 246 A C -0.181 177.361 177.584 -0.071 0.000 1.091 246 A CA -0.231 51.880 52.037 0.122 0.000 0.763 246 A CB 1.305 20.230 19.000 -0.126 0.000 1.248 246 A HN 2.114 nan 8.150 nan 0.000 0.442 247 V N 0.596 120.301 119.914 -0.349 0.000 2.383 247 V HA 0.649 4.769 4.120 -0.000 0.000 0.275 247 V C -0.344 175.507 176.094 -0.405 0.000 1.036 247 V CA -0.473 61.494 62.300 -0.555 0.000 0.889 247 V CB 0.861 32.032 31.823 -1.086 0.000 0.985 247 V HN 0.612 nan 8.190 nan 0.000 0.459 248 V N 6.285 126.028 119.914 -0.285 0.000 2.205 248 V HA 0.362 4.482 4.120 -0.000 0.000 0.263 248 V C 0.407 176.381 176.094 -0.199 0.000 1.138 248 V CA -0.024 62.136 62.300 -0.232 0.000 1.059 248 V CB 0.385 32.109 31.823 -0.165 0.000 1.232 248 V HN 0.950 nan 8.190 nan 0.000 0.469 249 V N 1.203 120.967 119.914 -0.249 0.000 3.211 249 V HA 0.774 4.894 4.120 -0.000 0.000 0.319 249 V C -2.401 173.627 176.094 -0.110 0.000 1.096 249 V CA -2.689 59.509 62.300 -0.170 0.000 1.029 249 V CB 1.272 32.983 31.823 -0.186 0.000 1.137 249 V HN 0.445 nan 8.190 nan 0.000 0.453 250 P HA 0.251 nan 4.420 nan 0.000 0.268 250 P C -0.401 176.917 177.300 0.030 0.000 1.208 250 P CA 0.340 63.447 63.100 0.012 0.000 0.777 250 P CB 0.556 32.272 31.700 0.027 0.000 0.875 251 S N -0.008 115.723 115.700 0.053 0.000 2.747 251 S HA 0.661 5.131 4.470 -0.000 0.000 0.300 251 S C 0.741 175.400 174.600 0.098 0.000 1.121 251 S CA 0.209 58.456 58.200 0.077 0.000 0.995 251 S CB 0.469 63.708 63.200 0.065 0.000 1.113 251 S HN 0.808 nan 8.310 nan 0.000 0.547 252 G N 0.908 109.777 108.800 0.116 0.000 2.154 252 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.186 252 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.186 252 G C -0.176 174.788 174.900 0.106 0.000 1.000 252 G CA 0.225 45.383 45.100 0.098 0.000 0.664 252 G HN 0.639 nan 8.290 nan 0.000 0.513 253 Q N -0.733 119.163 119.800 0.160 0.000 2.147 253 Q HA 0.368 4.708 4.340 -0.000 0.000 0.287 253 Q C 0.975 177.122 176.000 0.244 0.000 0.863 253 Q CA -0.052 55.838 55.803 0.144 0.000 1.073 253 Q CB 0.947 29.740 28.738 0.091 0.000 1.298 253 Q HN 0.249 nan 8.270 nan 0.000 0.411 254 E N 1.484 121.842 120.200 0.263 0.000 2.038 254 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 254 E C 1.342 178.162 176.600 0.366 0.000 1.000 254 E CA 1.978 58.588 56.400 0.350 0.000 0.803 254 E CB 0.308 30.168 29.700 0.267 0.000 0.750 254 E HN 0.438 nan 8.360 nan 0.000 0.448 255 Q N -0.491 119.439 119.800 0.217 0.000 2.541 255 Q HA -0.007 4.333 4.340 -0.000 0.000 0.215 255 Q C 1.428 177.516 176.000 0.147 0.000 0.977 255 Q CA 0.949 56.853 55.803 0.167 0.000 0.934 255 Q CB -0.045 28.743 28.738 0.082 0.000 0.988 255 Q HN 0.128 nan 8.270 nan 0.000 0.521 256 R N -0.960 119.605 120.500 0.108 0.000 2.290 256 R HA 0.169 4.509 4.340 -0.000 0.000 0.197 256 R C -0.387 175.909 176.300 -0.006 0.000 0.913 256 R CA -0.068 56.021 56.100 -0.018 0.000 1.040 256 R CB 0.371 30.574 30.300 -0.161 0.000 0.992 256 R HN 0.218 nan 8.270 nan 0.000 0.500 257 Y N 0.975 121.389 120.300 0.190 0.000 2.309 257 Y HA 0.190 4.740 4.550 -0.000 0.000 0.327 257 Y C 0.845 176.947 175.900 0.338 0.000 1.172 257 Y CA -0.085 58.189 58.100 0.290 0.000 1.280 257 Y CB 1.202 39.846 38.460 0.306 0.000 1.234 257 Y HN -0.073 nan 8.280 nan 0.000 0.512 258 T N -0.744 114.098 114.554 0.480 0.000 2.916 258 T HA 0.486 4.836 4.350 -0.000 0.000 0.305 258 T C -1.422 173.200 174.700 -0.129 0.000 1.119 258 T CA -0.904 61.258 62.100 0.103 0.000 1.008 258 T CB 1.186 70.036 68.868 -0.029 0.000 1.129 258 T HN 0.770 nan 8.240 nan 0.000 0.480 259 c N 3.186 121.445 118.600 -0.568 0.000 2.322 259 c HA 0.684 5.254 4.570 -0.000 0.000 0.324 259 c C -0.733 173.028 174.090 -0.548 0.000 1.249 259 c CA -0.371 55.517 56.329 -0.735 0.000 1.453 259 c CB -1.136 40.602 42.510 -1.286 0.000 2.145 259 c HN 1.068 nan 8.230 nan 0.000 0.466 260 H N 3.337 122.313 119.070 -0.156 0.000 2.488 260 H HA 0.554 5.110 4.556 -0.000 0.000 0.322 260 H C -0.031 175.241 175.328 -0.092 0.000 1.078 260 H CA -0.303 55.692 56.048 -0.089 0.000 1.260 260 H CB 1.268 31.008 29.762 -0.035 0.000 1.425 260 H HN 0.531 nan 8.280 nan 0.000 0.471 261 V N 3.207 123.136 119.914 0.024 0.000 2.612 261 V HA 0.279 4.399 4.120 -0.000 0.000 0.301 261 V C -0.088 176.012 176.094 0.010 0.000 1.046 261 V CA -0.930 61.356 62.300 -0.022 0.000 0.946 261 V CB 1.600 33.387 31.823 -0.061 0.000 1.003 261 V HN 0.787 nan 8.190 nan 0.000 0.459 262 Q N 3.081 122.875 119.800 -0.010 0.000 2.401 262 Q HA 0.477 4.817 4.340 -0.000 0.000 0.260 262 Q C -0.930 175.083 176.000 0.021 0.000 1.034 262 Q CA -0.232 55.572 55.803 0.001 0.000 0.737 262 Q CB 1.627 30.356 28.738 -0.016 0.000 1.227 262 Q HN 0.810 nan 8.270 nan 0.000 0.488 263 H N 1.417 120.436 119.070 -0.084 0.000 2.821 263 H HA 0.144 4.700 4.556 -0.000 0.000 0.373 263 H C 0.297 175.598 175.328 -0.045 0.000 1.165 263 H CA -0.429 55.563 56.048 -0.093 0.000 1.154 263 H CB 1.719 31.414 29.762 -0.112 0.000 1.765 263 H HN 0.725 nan 8.280 nan 0.000 0.549 264 E N 1.690 121.569 120.200 -0.535 0.000 2.267 264 E HA -0.104 4.246 4.350 -0.000 0.000 0.197 264 E C 1.446 177.994 176.600 -0.087 0.000 0.998 264 E CA 0.966 57.184 56.400 -0.303 0.000 0.830 264 E CB 0.031 29.525 29.700 -0.344 0.000 0.751 264 E HN 0.688 nan 8.360 nan 0.000 0.491 265 G N 1.141 110.001 108.800 0.101 0.000 2.920 265 G HA2 0.109 4.069 3.960 -0.000 0.000 0.208 265 G HA3 0.109 4.069 3.960 -0.000 0.000 0.208 265 G C 0.549 175.542 174.900 0.155 0.000 1.159 265 G CA -0.209 45.029 45.100 0.229 0.000 0.784 265 G HN 0.025 nan 8.290 nan 0.000 0.535 266 L N 0.687 121.981 121.223 0.119 0.000 2.298 266 L HA 0.304 4.644 4.340 -0.000 0.000 0.284 266 L C -1.436 175.459 176.870 0.043 0.000 1.013 266 L CA -1.856 53.031 54.840 0.078 0.000 0.824 266 L CB 2.306 44.411 42.059 0.078 0.000 1.221 266 L HN -0.098 nan 8.230 nan 0.000 0.418 267 P HA -0.138 nan 4.420 nan 0.000 0.215 267 P C -0.449 176.860 177.300 0.015 0.000 1.157 267 P CA 1.312 64.425 63.100 0.022 0.000 0.868 267 P CB 0.143 31.857 31.700 0.024 0.000 0.788 268 K N -1.738 118.674 120.400 0.021 0.000 2.375 268 K HA 0.518 4.838 4.320 -0.000 0.000 0.249 268 K C -3.128 173.489 176.600 0.028 0.000 0.942 268 K CA -2.623 53.673 56.287 0.015 0.000 0.806 268 K CB 1.251 33.758 32.500 0.012 0.000 1.227 268 K HN -0.294 nan 8.250 nan 0.000 0.430 269 P HA -0.061 nan 4.420 nan 0.000 0.262 269 P C -0.620 176.744 177.300 0.107 0.000 1.182 269 P CA -0.150 62.980 63.100 0.050 0.000 0.761 269 P CB 0.244 31.953 31.700 0.014 0.000 0.795 270 L N 3.471 124.767 121.223 0.121 0.000 2.387 270 L HA 0.452 4.792 4.340 -0.000 0.000 0.266 270 L C 0.489 177.437 176.870 0.130 0.000 1.059 270 L CA 0.173 55.084 54.840 0.119 0.000 0.801 270 L CB 1.213 43.307 42.059 0.059 0.000 1.223 270 L HN 0.290 nan 8.230 nan 0.000 0.456 271 T N 3.125 117.717 114.554 0.063 0.000 2.864 271 T HA 0.612 4.962 4.350 -0.000 0.000 0.299 271 T C -0.432 174.230 174.700 -0.064 0.000 1.011 271 T CA -0.303 61.777 62.100 -0.033 0.000 0.975 271 T CB 1.204 70.146 68.868 0.123 0.000 0.962 271 T HN 0.251 nan 8.240 nan 0.000 0.448 272 L N 3.935 125.072 121.223 -0.144 0.000 2.408 272 L HA 0.745 5.085 4.340 -0.000 0.000 0.268 272 L C -0.093 176.770 176.870 -0.012 0.000 0.986 272 L CA -0.710 54.099 54.840 -0.052 0.000 0.820 272 L CB 1.609 43.646 42.059 -0.037 0.000 1.303 272 L HN 0.563 nan 8.230 nan 0.000 0.411 273 R N 2.760 123.308 120.500 0.081 0.000 2.922 273 R HA 0.474 4.814 4.340 -0.000 0.000 0.256 273 R C -1.687 174.777 176.300 0.274 0.000 1.138 273 R CA -0.701 55.509 56.100 0.183 0.000 0.995 273 R CB 1.384 31.779 30.300 0.159 0.000 1.226 273 R HN 0.690 nan 8.270 nan 0.000 0.481 274 W N 1.597 122.968 121.300 0.119 0.000 2.671 274 W HA 0.347 5.007 4.660 -0.000 0.000 0.360 274 W C -1.012 175.533 176.519 0.044 0.000 1.128 274 W CA -0.598 56.798 57.345 0.084 0.000 1.184 274 W CB 1.890 31.413 29.460 0.104 0.000 1.415 274 W HN 0.679 nan 8.180 nan 0.000 0.604 275 E N 3.160 122.686 120.200 -1.122 0.000 2.129 275 E HA 0.402 4.751 4.350 -0.000 0.000 0.268 275 E C -2.641 173.479 176.600 -0.800 0.000 0.900 275 E CA -1.883 54.029 56.400 -0.814 0.000 0.755 275 E CB 1.747 31.051 29.700 -0.659 0.000 1.117 275 E HN 0.101 nan 8.360 nan 0.000 0.410 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 276 P CB 0.000 31.741 31.700 0.069 0.000 0.726