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 3dqb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNGTEGPNFY VPFSNKTGVV RSPFEAPQYY LAEPWQFSML AAYMFLLIML DATA SEQUENCE GFPINFLTLY VTVQHKKLRT PLNYILLNLA VADLFMVFGG FTTTLYTSLH DATA SEQUENCE GYFVFGPTGc NLEGFFATLG GEIALWSLVV LAIERYVVVC KPMSNFRFGE DATA SEQUENCE NHAIMGVAFT WVMALACAAP PLVGWSRYIP EGMQCScGID YYTPHEETNN DATA SEQUENCE ESFVIYMFVV HFIIPLIVIF FCYGQLVFTV KEAAAQQQES ATTQKAEKEV DATA SEQUENCE TRMVIIMVIA FLICWLPYAG VAFYIFTHQG SDFGPIFMTI PAFFAKTSAV DATA SEQUENCE YNPVIYIMMN KQFRNCMVTT LCCGKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 N N -0.330 118.373 118.700 0.005 0.000 2.382 2 N HA 0.240 4.979 4.740 -0.002 0.000 0.200 2 N C 0.834 176.337 175.510 -0.011 0.000 1.122 2 N CA 0.492 53.535 53.050 -0.012 0.000 0.870 2 N CB 1.560 40.067 38.487 0.033 0.000 1.176 2 N HN 0.656 nan 8.380 nan 0.000 0.474 3 G N -0.369 108.446 108.800 0.025 0.000 2.552 3 G HA2 0.516 4.475 3.960 -0.002 0.000 0.318 3 G HA3 0.516 4.475 3.960 -0.002 0.000 0.318 3 G C -0.911 173.829 174.900 -0.266 0.000 1.240 3 G CA -0.006 44.936 45.100 -0.263 0.000 1.002 3 G HN -0.090 nan 8.290 nan 0.000 0.493 4 T N 1.129 115.452 114.554 -0.386 0.000 2.864 4 T HA 0.377 4.726 4.350 -0.002 0.000 0.299 4 T C -0.300 174.278 174.700 -0.203 0.000 1.011 4 T CA -0.299 61.704 62.100 -0.162 0.000 0.975 4 T CB 1.359 70.226 68.868 -0.001 0.000 0.962 4 T HN 0.517 nan 8.240 nan 0.000 0.448 5 E N 1.307 121.420 120.200 -0.144 0.000 2.345 5 E HA 0.655 5.004 4.350 -0.002 0.000 0.259 5 E C 0.331 176.661 176.600 -0.450 0.000 1.117 5 E CA -0.734 55.549 56.400 -0.194 0.000 0.913 5 E CB 1.156 30.838 29.700 -0.030 0.000 1.057 5 E HN 0.698 nan 8.360 nan 0.000 0.432 6 G N 0.681 108.930 108.800 -0.918 0.000 2.692 6 G HA2 0.266 4.225 3.960 -0.002 0.000 0.291 6 G HA3 0.266 4.225 3.960 -0.002 0.000 0.291 6 G C -2.238 172.274 174.900 -0.647 0.000 1.423 6 G CA -1.052 43.313 45.100 -1.225 0.000 0.843 6 G HN 0.266 nan 8.290 nan 0.000 0.486 7 P HA -0.131 nan 4.420 nan 0.000 0.216 7 P C 0.639 177.925 177.300 -0.024 0.000 1.154 7 P CA 1.263 64.339 63.100 -0.041 0.000 0.865 7 P CB 0.355 32.104 31.700 0.081 0.000 0.789 8 N N -1.591 117.168 118.700 0.098 0.000 2.291 8 N HA 0.235 4.974 4.740 -0.002 0.000 0.244 8 N C -0.415 175.309 175.510 0.357 0.000 1.216 8 N CA -0.280 52.928 53.050 0.263 0.000 0.879 8 N CB 0.382 39.155 38.487 0.477 0.000 1.167 8 N HN 0.196 nan 8.380 nan 0.000 0.515 9 F N -2.334 117.673 119.950 0.095 0.000 2.773 9 F HA 0.474 5.000 4.527 -0.002 0.000 0.314 9 F C -1.939 173.946 175.800 0.142 0.000 1.160 9 F CA -1.514 56.519 58.000 0.056 0.000 0.920 9 F CB 1.170 40.108 39.000 -0.105 0.000 1.323 9 F HN -0.168 nan 8.300 nan 0.000 0.457 10 Y N 2.072 122.549 120.300 0.294 0.000 2.373 10 Y HA 0.659 5.208 4.550 -0.002 0.000 0.327 10 Y C -1.636 174.481 175.900 0.361 0.000 1.036 10 Y CA -1.073 57.182 58.100 0.258 0.000 1.265 10 Y CB 1.519 40.116 38.460 0.229 0.000 1.108 10 Y HN 0.682 nan 8.280 nan 0.000 0.471 11 V N 8.986 128.959 119.914 0.098 0.000 2.427 11 V HA 0.222 4.341 4.120 -0.002 0.000 0.268 11 V C -1.777 174.262 176.094 -0.092 0.000 1.046 11 V CA -1.453 60.913 62.300 0.110 0.000 0.970 11 V CB 1.047 33.002 31.823 0.220 0.000 1.001 11 V HN 0.648 nan 8.190 nan 0.000 0.476 12 P HA 0.135 nan 4.420 nan 0.000 0.237 12 P C -0.702 176.757 177.300 0.264 0.000 1.723 12 P CA 0.311 63.538 63.100 0.211 0.000 0.882 12 P CB -0.360 31.516 31.700 0.292 0.000 1.810 13 F N -0.135 119.835 119.950 0.034 0.000 2.631 13 F HA 0.474 5.000 4.527 -0.002 0.000 0.308 13 F C -0.859 174.936 175.800 -0.008 0.000 1.097 13 F CA -0.969 57.072 58.000 0.068 0.000 0.952 13 F CB 2.095 41.217 39.000 0.204 0.000 1.307 13 F HN -0.290 nan 8.300 nan 0.000 0.450 14 S N 3.148 118.391 115.700 -0.762 0.000 2.452 14 S HA 0.215 4.684 4.470 -0.002 0.000 0.284 14 S C 0.111 174.482 174.600 -0.381 0.000 1.171 14 S CA -0.491 57.437 58.200 -0.454 0.000 1.064 14 S CB 0.386 63.347 63.200 -0.399 0.000 0.967 14 S HN 0.689 nan 8.310 nan 0.000 0.484 15 N N 3.817 122.406 118.700 -0.184 0.000 2.416 15 N HA 0.037 4.776 4.740 -0.002 0.000 0.215 15 N C 1.528 176.971 175.510 -0.112 0.000 1.208 15 N CA 0.038 53.012 53.050 -0.127 0.000 0.834 15 N CB -0.057 38.385 38.487 -0.075 0.000 1.072 15 N HN 0.830 nan 8.380 nan 0.000 0.472 16 K N -1.511 118.804 120.400 -0.141 0.000 2.217 16 K HA -0.057 4.262 4.320 -0.002 0.000 0.202 16 K C 1.008 177.563 176.600 -0.074 0.000 1.051 16 K CA 1.477 57.704 56.287 -0.100 0.000 0.952 16 K CB -0.313 32.122 32.500 -0.109 0.000 0.736 16 K HN 0.148 nan 8.250 nan 0.000 0.453 17 T N -2.790 111.719 114.554 -0.075 0.000 3.113 17 T HA 0.194 4.543 4.350 -0.002 0.000 0.256 17 T C 1.315 175.996 174.700 -0.032 0.000 1.131 17 T CA 0.255 62.336 62.100 -0.031 0.000 1.074 17 T CB -0.063 68.813 68.868 0.014 0.000 0.944 17 T HN 0.446 nan 8.240 nan 0.000 0.516 18 G N 1.120 109.887 108.800 -0.055 0.000 2.221 18 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.265 18 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.265 18 G C 0.700 175.555 174.900 -0.075 0.000 1.041 18 G CA 0.556 45.623 45.100 -0.056 0.000 0.807 18 G HN 1.345 nan 8.290 nan 0.000 0.502 19 V N -3.494 116.342 119.914 -0.130 0.000 3.621 19 V HA 0.466 4.585 4.120 -0.002 0.000 0.263 19 V C 1.361 177.169 176.094 -0.477 0.000 1.272 19 V CA 0.613 62.793 62.300 -0.199 0.000 1.080 19 V CB 0.470 32.213 31.823 -0.133 0.000 0.816 19 V HN 0.496 nan 8.190 nan 0.000 0.451 20 V N 4.278 123.855 119.914 -0.562 0.000 2.540 20 V HA 0.300 4.419 4.120 -0.002 0.000 0.297 20 V C 0.502 176.501 176.094 -0.157 0.000 1.024 20 V CA 0.275 62.191 62.300 -0.640 0.000 1.105 20 V CB -0.207 31.481 31.823 -0.225 0.000 0.938 20 V HN 0.529 nan 8.190 nan 0.000 0.482 21 R N 2.850 123.371 120.500 0.036 0.000 2.832 21 R HA 0.467 4.806 4.340 -0.002 0.000 0.271 21 R C 0.125 176.341 176.300 -0.139 0.000 0.996 21 R CA -0.696 55.397 56.100 -0.012 0.000 0.977 21 R CB 1.630 31.913 30.300 -0.028 0.000 1.168 21 R HN 0.684 nan 8.270 nan 0.000 0.482 22 S N 2.440 117.982 115.700 -0.264 0.000 2.563 22 S HA 0.010 4.479 4.470 -0.002 0.000 0.294 22 S C -1.270 172.988 174.600 -0.570 0.000 1.279 22 S CA -0.841 56.931 58.200 -0.713 0.000 1.069 22 S CB 0.356 63.362 63.200 -0.324 0.000 0.828 22 S HN 0.383 nan 8.310 nan 0.000 0.497 23 P HA 0.050 nan 4.420 nan 0.000 0.242 23 P C 0.330 177.542 177.300 -0.146 0.000 1.197 23 P CA 0.558 63.413 63.100 -0.408 0.000 0.765 23 P CB -0.112 31.320 31.700 -0.447 0.000 0.936 24 F N -0.055 119.906 119.950 0.017 0.000 2.727 24 F HA 0.191 4.717 4.527 -0.002 0.000 0.302 24 F C 1.949 177.886 175.800 0.227 0.000 1.097 24 F CA 0.359 58.478 58.000 0.199 0.000 1.330 24 F CB -0.053 39.023 39.000 0.126 0.000 1.084 24 F HN -0.137 nan 8.300 nan 0.000 0.578 25 E N -0.188 120.090 120.200 0.130 0.000 2.391 25 E HA 0.476 4.825 4.350 -0.002 0.000 0.206 25 E C 0.492 176.754 176.600 -0.563 0.000 0.851 25 E CA 0.470 56.840 56.400 -0.049 0.000 1.059 25 E CB 0.517 30.194 29.700 -0.037 0.000 1.065 25 E HN 0.054 nan 8.360 nan 0.000 0.512 26 A N 1.215 123.434 122.820 -1.002 0.000 2.606 26 A HA 0.623 4.942 4.320 -0.002 0.000 0.293 26 A C -2.872 174.015 177.584 -1.161 0.000 1.082 26 A CA -1.511 49.850 52.037 -1.127 0.000 0.685 26 A CB 1.265 19.999 19.000 -0.443 0.000 1.284 26 A HN -0.210 nan 8.150 nan 0.000 0.408 27 P HA 0.129 nan 4.420 nan 0.000 0.264 27 P C -0.473 176.375 177.300 -0.754 0.000 1.193 27 P CA 0.250 62.927 63.100 -0.705 0.000 0.763 27 P CB 0.455 31.771 31.700 -0.640 0.000 0.810 28 Q N 2.370 121.650 119.800 -0.866 0.000 2.414 28 Q HA 0.051 4.390 4.340 -0.002 0.000 0.286 28 Q C 0.190 175.647 176.000 -0.905 0.000 0.941 28 Q CA 0.093 55.333 55.803 -0.938 0.000 0.951 28 Q CB -0.373 28.076 28.738 -0.482 0.000 1.188 28 Q HN 0.562 nan 8.270 nan 0.000 0.418 29 Y N -0.499 119.471 120.300 -0.549 0.000 2.639 29 Y HA -0.185 4.364 4.550 -0.002 0.000 0.297 29 Y C 1.596 177.336 175.900 -0.267 0.000 1.151 29 Y CA 0.442 58.366 58.100 -0.294 0.000 1.335 29 Y CB -0.444 37.890 38.460 -0.209 0.000 0.994 29 Y HN 0.388 nan 8.280 nan 0.000 0.548 30 Y N -1.295 118.939 120.300 -0.111 0.000 2.511 30 Y HA 0.229 4.778 4.550 -0.002 0.000 0.279 30 Y C 0.964 176.397 175.900 -0.779 0.000 1.157 30 Y CA -0.544 57.349 58.100 -0.344 0.000 1.300 30 Y CB -0.817 37.442 38.460 -0.334 0.000 1.052 30 Y HN 0.116 nan 8.280 nan 0.000 0.529 31 L N -1.097 119.739 121.223 -0.645 0.000 3.141 31 L HA 0.957 5.296 4.340 -0.002 0.000 0.267 31 L C -0.140 176.590 176.870 -0.233 0.000 1.281 31 L CA -0.208 54.346 54.840 -0.476 0.000 1.037 31 L CB 0.407 42.312 42.059 -0.257 0.000 1.407 31 L HN 0.106 nan 8.230 nan 0.000 0.566 32 A N -0.644 122.072 122.820 -0.173 0.000 2.020 32 A HA 0.260 4.579 4.320 -0.002 0.000 0.257 32 A C -0.654 176.915 177.584 -0.024 0.000 0.898 32 A CA -0.823 51.114 52.037 -0.167 0.000 0.676 32 A CB 0.014 18.804 19.000 -0.350 0.000 0.812 32 A HN 0.190 nan 8.150 nan 0.000 0.333 33 E N 3.606 123.720 120.200 -0.144 0.000 2.467 33 E HA 0.071 4.420 4.350 -0.002 0.000 0.264 33 E C -1.310 175.348 176.600 0.098 0.000 1.020 33 E CA -0.560 55.795 56.400 -0.074 0.000 0.945 33 E CB 0.313 29.845 29.700 -0.279 0.000 0.942 33 E HN 0.464 nan 8.360 nan 0.000 0.449 34 P HA -0.201 nan 4.420 nan 0.000 0.216 34 P C 1.650 179.082 177.300 0.220 0.000 1.150 34 P CA 1.654 64.862 63.100 0.180 0.000 0.843 34 P CB -0.284 31.262 31.700 -0.257 0.000 0.787 35 W N 1.408 122.767 121.300 0.099 0.000 2.355 35 W HA -0.146 4.513 4.660 -0.002 0.000 0.309 35 W C 1.595 178.162 176.519 0.080 0.000 1.206 35 W CA 0.772 58.156 57.345 0.065 0.000 1.284 35 W CB -1.654 27.818 29.460 0.020 0.000 1.145 35 W HN 0.041 nan 8.180 nan 0.000 0.502 36 Q N 0.221 119.437 119.800 -0.973 0.000 2.181 36 Q HA -0.174 4.165 4.340 -0.002 0.000 0.205 36 Q C 2.120 177.877 176.000 -0.406 0.000 0.980 36 Q CA 2.009 57.211 55.803 -1.002 0.000 0.862 36 Q CB -0.675 27.328 28.738 -1.225 0.000 0.905 36 Q HN 0.245 nan 8.270 nan 0.000 0.429 37 F N 0.704 120.537 119.950 -0.194 0.000 2.095 37 F HA -0.241 4.285 4.527 -0.002 0.000 0.298 37 F C 2.552 178.350 175.800 -0.003 0.000 1.104 37 F CA 1.449 59.413 58.000 -0.062 0.000 1.232 37 F CB -0.296 38.721 39.000 0.028 0.000 0.987 37 F HN -0.048 nan 8.300 nan 0.000 0.475 38 S N -0.373 115.457 115.700 0.217 0.000 2.368 38 S HA -0.201 4.268 4.470 -0.002 0.000 0.225 38 S C 2.062 176.753 174.600 0.152 0.000 1.030 38 S CA 1.157 59.457 58.200 0.167 0.000 0.999 38 S CB -0.280 63.023 63.200 0.172 0.000 0.844 38 S HN 0.184 nan 8.310 nan 0.000 0.459 39 M N 1.029 120.731 119.600 0.171 0.000 2.108 39 M HA -0.030 4.449 4.480 -0.002 0.000 0.261 39 M C 2.133 178.503 176.300 0.117 0.000 1.066 39 M CA 1.069 56.472 55.300 0.171 0.000 1.107 39 M CB -1.536 31.190 32.600 0.210 0.000 1.356 39 M HN 0.348 nan 8.290 nan 0.000 0.406 40 L N 0.746 121.992 121.223 0.038 0.000 1.989 40 L HA -0.096 4.243 4.340 -0.002 0.000 0.211 40 L C 2.435 179.381 176.870 0.126 0.000 1.071 40 L CA 2.483 57.350 54.840 0.045 0.000 0.749 40 L CB -1.354 40.679 42.059 -0.045 0.000 0.890 40 L HN 0.246 nan 8.230 nan 0.000 0.431 41 A N -0.101 122.793 122.820 0.124 0.000 1.903 41 A HA -0.250 4.069 4.320 -0.002 0.000 0.219 41 A C 2.506 180.181 177.584 0.151 0.000 1.191 41 A CA 2.773 54.885 52.037 0.124 0.000 0.638 41 A CB -1.497 17.556 19.000 0.088 0.000 0.823 41 A HN 0.717 nan 8.150 nan 0.000 0.451 42 A N -1.720 121.194 122.820 0.157 0.000 1.873 42 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 42 A C 2.199 179.912 177.584 0.215 0.000 1.193 42 A CA 1.916 54.070 52.037 0.195 0.000 0.629 42 A CB -0.953 18.155 19.000 0.180 0.000 0.826 42 A HN 0.758 nan 8.150 nan 0.000 0.447 43 Y N -0.528 119.809 120.300 0.062 0.000 2.224 43 Y HA -0.199 4.350 4.550 -0.002 0.000 0.289 43 Y C 2.379 178.230 175.900 -0.081 0.000 1.146 43 Y CA 1.942 60.036 58.100 -0.009 0.000 1.182 43 Y CB -0.152 38.298 38.460 -0.017 0.000 0.983 43 Y HN 0.212 nan 8.280 nan 0.000 0.524 44 M N -1.293 118.326 119.600 0.032 0.000 2.117 44 M HA -0.198 4.281 4.480 -0.002 0.000 0.262 44 M C 2.106 178.378 176.300 -0.045 0.000 1.065 44 M CA 1.292 56.547 55.300 -0.075 0.000 1.114 44 M CB -1.659 30.990 32.600 0.082 0.000 1.361 44 M HN 0.397 nan 8.290 nan 0.000 0.408 45 F N 1.024 120.923 119.950 -0.086 0.000 2.095 45 F HA -0.237 4.289 4.527 -0.002 0.000 0.298 45 F C 2.141 177.864 175.800 -0.128 0.000 1.104 45 F CA 1.348 59.307 58.000 -0.069 0.000 1.232 45 F CB -0.725 38.259 39.000 -0.027 0.000 0.987 45 F HN 0.079 nan 8.300 nan 0.000 0.475 46 L N -0.054 121.001 121.223 -0.279 0.000 1.989 46 L HA -0.219 4.120 4.340 -0.002 0.000 0.211 46 L C 2.170 178.764 176.870 -0.460 0.000 1.071 46 L CA 1.693 56.286 54.840 -0.410 0.000 0.749 46 L CB -1.135 40.681 42.059 -0.403 0.000 0.890 46 L HN 0.143 nan 8.230 nan 0.000 0.431 47 L N -0.522 120.347 121.223 -0.590 0.000 2.042 47 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 47 L C 2.411 179.180 176.870 -0.168 0.000 1.076 47 L CA 1.861 56.382 54.840 -0.531 0.000 0.749 47 L CB -0.857 40.543 42.059 -1.099 0.000 0.893 47 L HN 0.292 nan 8.230 nan 0.000 0.432 48 I N -2.125 118.367 120.570 -0.131 0.000 2.163 48 I HA -0.316 3.853 4.170 -0.002 0.000 0.240 48 I C 2.430 178.465 176.117 -0.138 0.000 1.081 48 I CA 0.800 62.071 61.300 -0.049 0.000 1.353 48 I CB -0.411 37.555 38.000 -0.056 0.000 1.054 48 I HN 0.207 nan 8.210 nan 0.000 0.407 49 M N 0.845 120.238 119.600 -0.345 0.000 2.110 49 M HA -0.217 4.262 4.480 -0.002 0.000 0.257 49 M C 2.392 178.615 176.300 -0.129 0.000 1.071 49 M CA 2.081 57.194 55.300 -0.312 0.000 1.096 49 M CB -1.290 31.004 32.600 -0.510 0.000 1.300 49 M HN 0.223 nan 8.290 nan 0.000 0.411 50 L N -1.721 119.415 121.223 -0.146 0.000 2.007 50 L HA -0.027 4.312 4.340 -0.002 0.000 0.205 50 L C 2.652 179.509 176.870 -0.022 0.000 1.073 50 L CA 1.225 56.019 54.840 -0.077 0.000 0.744 50 L CB -1.723 40.274 42.059 -0.104 0.000 0.898 50 L HN 0.378 nan 8.230 nan 0.000 0.435 51 G N 0.381 109.174 108.800 -0.012 0.000 2.574 51 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.220 51 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.220 51 G C 1.470 176.394 174.900 0.039 0.000 1.173 51 G CA 1.318 46.442 45.100 0.040 0.000 0.772 51 G HN 0.267 nan 8.290 nan 0.000 0.585 52 F N 2.781 122.679 119.950 -0.087 0.000 2.010 52 F HA -0.010 4.516 4.527 -0.002 0.000 0.296 52 F C 0.357 176.195 175.800 0.062 0.000 1.146 52 F CA 1.770 59.727 58.000 -0.071 0.000 1.181 52 F CB -1.138 37.788 39.000 -0.124 0.000 0.965 52 F HN 0.117 nan 8.300 nan 0.000 0.480 53 P HA -0.268 nan 4.420 nan 0.000 0.214 53 P C 2.120 179.399 177.300 -0.036 0.000 1.172 53 P CA 2.813 65.918 63.100 0.008 0.000 0.925 53 P CB -0.343 31.415 31.700 0.097 0.000 0.793 54 I N -1.105 119.455 120.570 -0.017 0.000 2.113 54 I HA -0.304 3.864 4.170 -0.002 0.000 0.242 54 I C 1.764 177.855 176.117 -0.044 0.000 1.064 54 I CA 2.256 63.543 61.300 -0.021 0.000 1.320 54 I CB -2.055 35.936 38.000 -0.015 0.000 1.028 54 I HN 0.043 nan 8.210 nan 0.000 0.406 55 N N 0.535 119.198 118.700 -0.060 0.000 2.171 55 N HA -0.148 4.591 4.740 -0.002 0.000 0.184 55 N C 1.794 177.263 175.510 -0.069 0.000 1.021 55 N CA 0.999 54.014 53.050 -0.058 0.000 0.854 55 N CB -0.365 38.096 38.487 -0.042 0.000 0.994 55 N HN 0.310 nan 8.380 nan 0.000 0.426 56 F N 1.349 121.101 119.950 -0.330 0.000 2.084 56 F HA -0.053 4.473 4.527 -0.001 0.000 0.296 56 F C 1.952 177.677 175.800 -0.125 0.000 1.111 56 F CA 0.768 58.558 58.000 -0.349 0.000 1.224 56 F CB -0.617 37.858 39.000 -0.874 0.000 0.991 56 F HN -0.026 nan 8.300 nan 0.000 0.471 57 L N 0.545 121.640 121.223 -0.214 0.000 2.129 57 L HA -0.219 4.120 4.340 -0.002 0.000 0.212 57 L C 2.236 179.058 176.870 -0.080 0.000 1.087 57 L CA 2.457 57.194 54.840 -0.171 0.000 0.757 57 L CB -1.465 40.578 42.059 -0.026 0.000 0.896 57 L HN 0.286 nan 8.230 nan 0.000 0.434 58 T N -0.234 114.283 114.554 -0.062 0.000 2.622 58 T HA -0.191 4.158 4.350 -0.002 0.000 0.266 58 T C 1.929 176.654 174.700 0.043 0.000 1.047 58 T CA 1.933 64.042 62.100 0.014 0.000 1.159 58 T CB -0.305 68.528 68.868 -0.058 0.000 0.863 58 T HN 0.345 nan 8.240 nan 0.000 0.422 59 L N -0.428 120.764 121.223 -0.052 0.000 2.013 59 L HA -0.158 4.181 4.340 -0.002 0.000 0.212 59 L C 2.383 179.197 176.870 -0.094 0.000 1.073 59 L CA 1.958 56.769 54.840 -0.049 0.000 0.753 59 L CB -0.820 41.189 42.059 -0.083 0.000 0.890 59 L HN 0.295 nan 8.230 nan 0.000 0.432 60 Y N 0.780 120.844 120.300 -0.393 0.000 2.097 60 Y HA -0.275 4.274 4.550 -0.001 0.000 0.282 60 Y C 2.527 178.360 175.900 -0.112 0.000 1.152 60 Y CA 1.957 59.835 58.100 -0.370 0.000 1.136 60 Y CB -0.341 37.735 38.460 -0.640 0.000 0.975 60 Y HN -0.167 nan 8.280 nan 0.000 0.498 61 V N -0.125 119.879 119.914 0.150 0.000 2.324 61 V HA -0.400 3.719 4.120 -0.002 0.000 0.250 61 V C 2.213 178.408 176.094 0.167 0.000 1.060 61 V CA 2.558 65.001 62.300 0.238 0.000 1.042 61 V CB -1.326 30.643 31.823 0.244 0.000 0.650 61 V HN 0.568 nan 8.190 nan 0.000 0.450 62 T N -0.606 114.014 114.554 0.110 0.000 2.833 62 T HA -0.140 4.209 4.350 -0.002 0.000 0.269 62 T C 1.862 176.557 174.700 -0.009 0.000 1.054 62 T CA 1.349 63.500 62.100 0.085 0.000 1.135 62 T CB -0.281 68.672 68.868 0.142 0.000 0.869 62 T HN 0.303 nan 8.240 nan 0.000 0.466 63 V N 1.251 121.103 119.914 -0.103 0.000 2.759 63 V HA -0.078 4.041 4.120 -0.002 0.000 0.256 63 V C 2.139 178.106 176.094 -0.210 0.000 1.080 63 V CA 1.537 63.737 62.300 -0.165 0.000 1.101 63 V CB -0.453 31.222 31.823 -0.247 0.000 0.698 63 V HN 0.545 nan 8.190 nan 0.000 0.477 64 Q N -1.675 117.977 119.800 -0.245 0.000 2.217 64 Q HA 0.193 4.532 4.340 -0.002 0.000 0.217 64 Q C -0.302 175.397 176.000 -0.502 0.000 0.844 64 Q CA 0.022 55.611 55.803 -0.356 0.000 0.957 64 Q CB 0.700 29.172 28.738 -0.444 0.000 1.127 64 Q HN 0.646 nan 8.270 nan 0.000 0.503 65 H N 0.024 119.041 119.070 -0.088 0.000 2.991 65 H HA 0.117 4.672 4.556 -0.002 0.000 0.304 65 H C 0.304 175.588 175.328 -0.074 0.000 1.040 65 H CA -0.342 55.660 56.048 -0.077 0.000 1.410 65 H CB 1.793 31.501 29.762 -0.090 0.000 1.529 65 H HN -0.070 nan 8.280 nan 0.000 0.509 66 K N 2.584 122.989 120.400 0.007 0.000 2.052 66 K HA -0.206 4.113 4.320 -0.002 0.000 0.215 66 K C 1.633 178.237 176.600 0.006 0.000 1.053 66 K CA 1.581 57.869 56.287 0.001 0.000 0.934 66 K CB 0.235 32.730 32.500 -0.007 0.000 0.717 66 K HN 0.252 nan 8.250 nan 0.000 0.450 67 K N 0.377 120.779 120.400 0.003 0.000 2.211 67 K HA -0.110 4.209 4.320 -0.002 0.000 0.204 67 K C 2.090 178.644 176.600 -0.075 0.000 1.047 67 K CA 1.251 57.519 56.287 -0.031 0.000 0.935 67 K CB -0.330 32.146 32.500 -0.040 0.000 0.728 67 K HN 0.308 nan 8.250 nan 0.000 0.452 68 L N 0.245 121.403 121.223 -0.108 0.000 2.313 68 L HA -0.030 4.309 4.340 -0.002 0.000 0.214 68 L C 1.532 178.377 176.870 -0.042 0.000 1.119 68 L CA 0.569 55.272 54.840 -0.228 0.000 0.809 68 L CB -0.176 41.675 42.059 -0.346 0.000 0.933 68 L HN 0.018 nan 8.230 nan 0.000 0.449 69 R N 0.842 121.362 120.500 0.034 0.000 3.907 69 R HA 0.036 4.375 4.340 -0.002 0.000 0.241 69 R C 0.439 176.836 176.300 0.161 0.000 1.784 69 R CA -0.090 56.092 56.100 0.136 0.000 1.509 69 R CB -0.609 29.755 30.300 0.107 0.000 1.275 69 R HN 0.310 nan 8.270 nan 0.000 0.642 70 T N -2.395 112.217 114.554 0.097 0.000 2.849 70 T HA 0.210 4.559 4.350 -0.002 0.000 0.284 70 T C -1.450 173.213 174.700 -0.062 0.000 1.004 70 T CA -1.662 60.458 62.100 0.033 0.000 1.021 70 T CB 1.532 70.403 68.868 0.006 0.000 1.013 70 T HN -0.033 nan 8.240 nan 0.000 0.527 71 P HA 0.082 nan 4.420 nan 0.000 0.227 71 P C 1.361 178.477 177.300 -0.308 0.000 1.161 71 P CA 0.068 62.659 63.100 -0.849 0.000 0.788 71 P CB 0.037 31.429 31.700 -0.513 0.000 0.822 72 L N -0.091 121.136 121.223 0.008 0.000 2.633 72 L HA 0.059 4.398 4.340 -0.002 0.000 0.235 72 L C 1.264 178.186 176.870 0.088 0.000 1.163 72 L CA 1.230 56.098 54.840 0.046 0.000 0.859 72 L CB -1.166 40.887 42.059 -0.010 0.000 0.973 72 L HN -0.124 nan 8.230 nan 0.000 0.451 73 N N -3.166 115.623 118.700 0.148 0.000 2.210 73 N HA -0.014 4.725 4.740 -0.002 0.000 0.203 73 N C 1.362 177.111 175.510 0.398 0.000 1.175 73 N CA 0.096 53.332 53.050 0.309 0.000 0.894 73 N CB 0.187 38.897 38.487 0.372 0.000 1.041 73 N HN 0.097 nan 8.380 nan 0.000 0.506 74 Y N 1.159 121.564 120.300 0.175 0.000 2.102 74 Y HA -0.157 4.392 4.550 -0.002 0.000 0.280 74 Y C 2.208 178.171 175.900 0.106 0.000 1.178 74 Y CA 0.494 58.673 58.100 0.132 0.000 1.146 74 Y CB -0.786 37.739 38.460 0.109 0.000 0.968 74 Y HN 0.017 nan 8.280 nan 0.000 0.504 75 I N -0.252 120.485 120.570 0.277 0.000 2.361 75 I HA -0.260 3.909 4.170 -0.002 0.000 0.251 75 I C 2.157 178.346 176.117 0.121 0.000 1.133 75 I CA 1.139 62.540 61.300 0.169 0.000 1.413 75 I CB -0.696 37.390 38.000 0.143 0.000 1.073 75 I HN 0.110 nan 8.210 nan 0.000 0.424 76 L N -1.150 120.147 121.223 0.124 0.000 1.994 76 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 76 L C 2.463 179.347 176.870 0.022 0.000 1.071 76 L CA 0.841 55.699 54.840 0.030 0.000 0.745 76 L CB -0.798 41.231 42.059 -0.050 0.000 0.892 76 L HN 0.195 nan 8.230 nan 0.000 0.431 77 L N 0.159 121.446 121.223 0.107 0.000 1.997 77 L HA -0.308 4.031 4.340 -0.002 0.000 0.216 77 L C 2.403 179.341 176.870 0.114 0.000 1.074 77 L CA 2.229 57.135 54.840 0.110 0.000 0.763 77 L CB -1.523 40.623 42.059 0.145 0.000 0.890 77 L HN 0.426 nan 8.230 nan 0.000 0.434 78 N N 0.160 118.939 118.700 0.132 0.000 2.049 78 N HA -0.265 4.474 4.740 -0.002 0.000 0.198 78 N C 1.793 177.404 175.510 0.169 0.000 1.030 78 N CA 1.753 54.902 53.050 0.165 0.000 0.870 78 N CB -0.304 38.247 38.487 0.107 0.000 1.045 78 N HN 0.193 nan 8.380 nan 0.000 0.434 79 L N 0.486 121.770 121.223 0.102 0.000 1.990 79 L HA -0.134 4.205 4.340 -0.002 0.000 0.213 79 L C 2.176 179.091 176.870 0.074 0.000 1.072 79 L CA 2.402 57.282 54.840 0.067 0.000 0.755 79 L CB -1.349 40.701 42.059 -0.015 0.000 0.889 79 L HN 0.278 nan 8.230 nan 0.000 0.432 80 A N -1.200 121.649 122.820 0.049 0.000 1.908 80 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 80 A C 2.279 179.925 177.584 0.102 0.000 1.181 80 A CA 2.187 54.249 52.037 0.042 0.000 0.627 80 A CB -1.234 17.768 19.000 0.004 0.000 0.818 80 A HN 0.362 nan 8.150 nan 0.000 0.445 81 V N -0.099 119.913 119.914 0.164 0.000 2.287 81 V HA -0.295 3.824 4.120 -0.002 0.000 0.248 81 V C 3.065 179.381 176.094 0.369 0.000 1.053 81 V CA 2.074 64.524 62.300 0.250 0.000 1.027 81 V CB -1.372 30.651 31.823 0.333 0.000 0.646 81 V HN 0.647 nan 8.190 nan 0.000 0.447 82 A N 0.016 123.036 122.820 0.333 0.000 1.865 82 A HA -0.291 4.028 4.320 -0.002 0.000 0.217 82 A C 2.013 179.726 177.584 0.214 0.000 1.191 82 A CA 2.122 54.341 52.037 0.304 0.000 0.623 82 A CB -0.799 18.323 19.000 0.203 0.000 0.826 82 A HN 0.552 nan 8.150 nan 0.000 0.444 83 D N -0.065 120.402 120.400 0.112 0.000 2.190 83 D HA -0.151 4.488 4.640 -0.002 0.000 0.200 83 D C 1.868 178.146 176.300 -0.037 0.000 0.992 83 D CA 1.157 55.165 54.000 0.014 0.000 0.854 83 D CB -0.292 40.502 40.800 -0.009 0.000 0.936 83 D HN 0.495 nan 8.370 nan 0.000 0.462 84 L N -0.648 120.603 121.223 0.047 0.000 2.109 84 L HA -0.083 4.256 4.340 -0.002 0.000 0.207 84 L C 2.339 179.202 176.870 -0.013 0.000 1.086 84 L CA 0.430 55.278 54.840 0.013 0.000 0.760 84 L CB -0.334 41.786 42.059 0.102 0.000 0.910 84 L HN -0.072 nan 8.230 nan 0.000 0.437 85 F N 0.004 119.960 119.950 0.009 0.000 2.091 85 F HA -0.305 4.221 4.527 -0.002 0.000 0.299 85 F C 2.614 178.348 175.800 -0.110 0.000 1.103 85 F CA 1.670 59.664 58.000 -0.010 0.000 1.228 85 F CB -0.424 38.594 39.000 0.030 0.000 0.984 85 F HN -0.010 nan 8.300 nan 0.000 0.477 86 M N -0.792 118.795 119.600 -0.022 0.000 2.149 86 M HA -0.208 4.271 4.480 -0.002 0.000 0.261 86 M C 2.025 177.749 176.300 -0.961 0.000 1.064 86 M CA 1.172 56.260 55.300 -0.353 0.000 1.102 86 M CB -0.580 31.820 32.600 -0.333 0.000 1.369 86 M HN 0.029 nan 8.290 nan 0.000 0.408 87 V N -0.299 119.100 119.914 -0.858 0.000 2.239 87 V HA -0.214 3.905 4.120 -0.002 0.000 0.242 87 V C 2.001 177.740 176.094 -0.592 0.000 1.038 87 V CA 1.884 63.594 62.300 -0.984 0.000 1.002 87 V CB -0.715 30.673 31.823 -0.726 0.000 0.641 87 V HN 0.240 nan 8.190 nan 0.000 0.449 88 F N 1.385 121.234 119.950 -0.167 0.000 2.206 88 F HA 0.080 4.606 4.527 -0.002 0.000 0.298 88 F C 2.360 178.112 175.800 -0.081 0.000 1.090 88 F CA 1.273 59.203 58.000 -0.115 0.000 1.323 88 F CB -1.309 37.596 39.000 -0.158 0.000 1.028 88 F HN 0.188 nan 8.300 nan 0.000 0.492 89 G N -0.542 108.307 108.800 0.082 0.000 2.394 89 G HA2 0.024 3.983 3.960 -0.002 0.000 0.215 89 G HA3 0.024 3.983 3.960 -0.002 0.000 0.215 89 G C 1.885 176.884 174.900 0.166 0.000 1.165 89 G CA 0.837 46.028 45.100 0.150 0.000 0.784 89 G HN 0.498 nan 8.290 nan 0.000 0.535 90 G N 0.291 109.138 108.800 0.078 0.000 2.695 90 G HA2 0.197 4.156 3.960 -0.002 0.000 0.219 90 G HA3 0.197 4.156 3.960 -0.002 0.000 0.219 90 G C 1.483 176.577 174.900 0.323 0.000 1.295 90 G CA 0.486 45.704 45.100 0.196 0.000 0.882 90 G HN 0.125 nan 8.290 nan 0.000 0.570 91 F N 2.404 122.395 119.950 0.067 0.000 2.043 91 F HA -0.184 4.342 4.527 -0.002 0.000 0.297 91 F C 3.227 179.072 175.800 0.074 0.000 1.118 91 F CA 1.709 59.734 58.000 0.043 0.000 1.202 91 F CB -1.745 37.227 39.000 -0.047 0.000 0.965 91 F HN 0.315 nan 8.300 nan 0.000 0.482 92 T N -2.340 112.360 114.554 0.244 0.000 2.635 92 T HA -0.242 4.107 4.350 -0.002 0.000 0.267 92 T C 1.928 176.777 174.700 0.248 0.000 1.040 92 T CA 2.391 64.615 62.100 0.205 0.000 1.156 92 T CB -1.331 67.643 68.868 0.176 0.000 0.863 92 T HN 0.244 nan 8.240 nan 0.000 0.430 93 T N 1.929 116.632 114.554 0.248 0.000 2.592 93 T HA -0.199 4.150 4.350 -0.002 0.000 0.267 93 T C 2.219 177.085 174.700 0.276 0.000 1.060 93 T CA 2.444 64.725 62.100 0.303 0.000 1.167 93 T CB -1.353 67.687 68.868 0.287 0.000 0.863 93 T HN 0.605 nan 8.240 nan 0.000 0.431 94 T N 2.431 117.133 114.554 0.247 0.000 2.635 94 T HA -0.119 4.230 4.350 -0.002 0.000 0.267 94 T C 1.896 176.698 174.700 0.170 0.000 1.040 94 T CA 1.353 63.571 62.100 0.197 0.000 1.156 94 T CB -0.693 68.311 68.868 0.227 0.000 0.863 94 T HN 0.160 nan 8.240 nan 0.000 0.430 95 L N 0.339 121.682 121.223 0.200 0.000 2.064 95 L HA -0.191 4.148 4.340 -0.002 0.000 0.216 95 L C 2.092 179.059 176.870 0.162 0.000 1.077 95 L CA 1.900 56.847 54.840 0.177 0.000 0.766 95 L CB -1.003 41.180 42.059 0.207 0.000 0.890 95 L HN 0.351 nan 8.230 nan 0.000 0.435 96 Y N 0.115 120.463 120.300 0.080 0.000 2.184 96 Y HA -0.188 4.361 4.550 -0.002 0.000 0.290 96 Y C 2.777 178.690 175.900 0.022 0.000 1.129 96 Y CA 2.345 60.481 58.100 0.061 0.000 1.144 96 Y CB -0.691 37.839 38.460 0.117 0.000 0.995 96 Y HN 0.460 nan 8.280 nan 0.000 0.513 97 T N -2.331 112.163 114.554 -0.100 0.000 2.821 97 T HA -0.165 4.184 4.350 -0.002 0.000 0.267 97 T C 2.142 176.734 174.700 -0.179 0.000 1.046 97 T CA 1.452 63.350 62.100 -0.336 0.000 1.139 97 T CB -1.118 67.491 68.868 -0.432 0.000 0.871 97 T HN 0.437 nan 8.240 nan 0.000 0.454 98 S N 2.006 117.695 115.700 -0.019 0.000 2.400 98 S HA 0.032 4.501 4.470 -0.002 0.000 0.232 98 S C 2.028 176.654 174.600 0.043 0.000 1.025 98 S CA 0.861 59.133 58.200 0.119 0.000 0.993 98 S CB -0.968 62.332 63.200 0.167 0.000 0.808 98 S HN 0.526 nan 8.310 nan 0.000 0.478 99 L N 0.093 121.264 121.223 -0.087 0.000 2.478 99 L HA 0.092 4.431 4.340 -0.002 0.000 0.223 99 L C 2.130 178.805 176.870 -0.324 0.000 1.140 99 L CA 0.922 55.655 54.840 -0.178 0.000 0.842 99 L CB -0.381 41.534 42.059 -0.239 0.000 0.953 99 L HN 0.388 nan 8.230 nan 0.000 0.452 100 H N -0.773 118.086 119.070 -0.351 0.000 2.520 100 H HA 0.127 4.682 4.556 -0.002 0.000 0.279 100 H C 1.661 176.828 175.328 -0.270 0.000 0.990 100 H CA 0.768 56.615 56.048 -0.334 0.000 1.288 100 H CB 0.416 29.805 29.762 -0.622 0.000 1.446 100 H HN 0.297 nan 8.280 nan 0.000 0.538 101 G N -0.682 107.896 108.800 -0.370 0.000 2.157 101 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.239 101 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.239 101 G C -0.126 174.406 174.900 -0.612 0.000 0.982 101 G CA 0.386 44.844 45.100 -1.069 0.000 0.650 101 G HN 0.652 nan 8.290 nan 0.000 0.527 102 Y N -4.011 116.047 120.300 -0.404 0.000 2.818 102 Y HA 0.650 5.199 4.550 -0.002 0.000 0.341 102 Y C -0.751 175.084 175.900 -0.109 0.000 1.283 102 Y CA -2.293 55.672 58.100 -0.226 0.000 1.075 102 Y CB 0.468 38.765 38.460 -0.271 0.000 1.370 102 Y HN 0.283 nan 8.280 nan 0.000 0.448 103 F N 3.352 123.228 119.950 -0.123 0.000 2.619 103 F HA 0.312 4.838 4.527 -0.002 0.000 0.350 103 F C 1.199 176.867 175.800 -0.220 0.000 1.259 103 F CA -0.419 57.529 58.000 -0.087 0.000 1.204 103 F CB 0.598 39.718 39.000 0.200 0.000 1.556 103 F HN 0.553 nan 8.300 nan 0.000 0.650 104 V N 1.388 120.778 119.914 -0.873 0.000 3.186 104 V HA -0.233 3.886 4.120 -0.002 0.000 0.270 104 V C 1.415 177.273 176.094 -0.393 0.000 1.149 104 V CA 1.358 63.133 62.300 -0.876 0.000 1.160 104 V CB -1.374 29.607 31.823 -1.404 0.000 0.758 104 V HN 0.528 nan 8.190 nan 0.000 0.516 105 F N 1.922 121.924 119.950 0.087 0.000 2.765 105 F HA 0.634 5.160 4.527 -0.002 0.000 0.302 105 F C 1.748 177.715 175.800 0.277 0.000 1.111 105 F CA -0.173 57.959 58.000 0.221 0.000 1.359 105 F CB -0.617 38.536 39.000 0.256 0.000 1.097 105 F HN 0.431 nan 8.300 nan 0.000 0.577 106 G N 0.960 110.030 108.800 0.450 0.000 2.877 106 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.279 106 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.279 106 G C -1.836 172.685 174.900 -0.632 0.000 1.431 106 G CA -0.626 44.364 45.100 -0.184 0.000 0.883 106 G HN 0.097 nan 8.290 nan 0.000 0.547 107 P HA -0.199 nan 4.420 nan 0.000 0.216 107 P C 2.340 179.493 177.300 -0.246 0.000 1.167 107 P CA 3.548 66.218 63.100 -0.717 0.000 0.914 107 P CB -0.330 31.115 31.700 -0.424 0.000 0.793 108 T N -3.738 110.736 114.554 -0.133 0.000 2.788 108 T HA -0.075 4.274 4.350 -0.002 0.000 0.268 108 T C 2.129 176.848 174.700 0.032 0.000 1.044 108 T CA 1.516 63.597 62.100 -0.032 0.000 1.139 108 T CB -1.739 67.118 68.868 -0.018 0.000 0.867 108 T HN 0.131 nan 8.240 nan 0.000 0.454 109 G N 0.373 109.234 108.800 0.102 0.000 2.459 109 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.217 109 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.217 109 G C 1.960 177.039 174.900 0.298 0.000 1.183 109 G CA 0.938 46.211 45.100 0.288 0.000 0.776 109 G HN 0.624 nan 8.290 nan 0.000 0.552 110 c N 0.793 119.390 118.600 -0.006 0.000 2.363 110 c HA -0.179 4.390 4.570 -0.002 0.000 0.274 110 c C 2.828 176.911 174.090 -0.012 0.000 1.183 110 c CA 1.632 57.784 56.329 -0.296 0.000 1.771 110 c CB -1.269 41.104 42.510 -0.228 0.000 2.059 110 c HN 0.479 nan 8.230 nan 0.000 0.455 111 N N 0.392 119.122 118.700 0.051 0.000 2.069 111 N HA -0.097 4.642 4.740 -0.002 0.000 0.191 111 N C 1.702 177.238 175.510 0.044 0.000 1.031 111 N CA 1.634 54.758 53.050 0.125 0.000 0.852 111 N CB -0.659 37.899 38.487 0.119 0.000 1.018 111 N HN 0.561 nan 8.380 nan 0.000 0.423 112 L N 1.388 122.651 121.223 0.067 0.000 1.970 112 L HA -0.180 4.159 4.340 -0.002 0.000 0.212 112 L C 2.596 179.580 176.870 0.190 0.000 1.071 112 L CA 1.389 56.294 54.840 0.110 0.000 0.751 112 L CB -0.471 41.691 42.059 0.173 0.000 0.889 112 L HN 0.226 nan 8.230 nan 0.000 0.432 113 E N 0.261 120.597 120.200 0.227 0.000 2.023 113 E HA -0.229 4.120 4.350 -0.002 0.000 0.196 113 E C 2.058 178.702 176.600 0.072 0.000 1.003 113 E CA 1.690 58.255 56.400 0.275 0.000 0.809 113 E CB -0.359 29.627 29.700 0.476 0.000 0.755 113 E HN 0.492 nan 8.360 nan 0.000 0.449 114 G N 0.697 109.393 108.800 -0.173 0.000 2.513 114 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.219 114 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.219 114 G C 1.530 175.896 174.900 -0.891 0.000 1.160 114 G CA 1.036 45.724 45.100 -0.688 0.000 0.767 114 G HN 0.391 nan 8.290 nan 0.000 0.571 115 F N 0.747 120.179 119.950 -0.863 0.000 2.051 115 F HA 0.023 4.549 4.527 -0.002 0.000 0.296 115 F C 2.361 177.994 175.800 -0.279 0.000 1.122 115 F CA 1.482 59.204 58.000 -0.463 0.000 1.201 115 F CB -0.327 38.447 39.000 -0.377 0.000 0.978 115 F HN 0.099 nan 8.300 nan 0.000 0.472 116 F N 0.854 120.807 119.950 0.005 0.000 2.134 116 F HA -0.076 4.450 4.527 -0.002 0.000 0.299 116 F C 2.637 178.397 175.800 -0.067 0.000 1.097 116 F CA 1.136 59.121 58.000 -0.026 0.000 1.264 116 F CB -1.645 37.508 39.000 0.255 0.000 1.001 116 F HN 0.117 nan 8.300 nan 0.000 0.479 117 A N 0.172 123.080 122.820 0.148 0.000 1.859 117 A HA -0.290 4.029 4.320 -0.002 0.000 0.217 117 A C 2.326 179.929 177.584 0.031 0.000 1.198 117 A CA 3.064 55.160 52.037 0.098 0.000 0.629 117 A CB -1.559 17.512 19.000 0.118 0.000 0.830 117 A HN 0.440 nan 8.150 nan 0.000 0.446 118 T N -2.489 112.031 114.554 -0.058 0.000 2.951 118 T HA -0.027 4.322 4.350 -0.002 0.000 0.268 118 T C 1.737 176.367 174.700 -0.116 0.000 1.073 118 T CA 1.275 63.360 62.100 -0.025 0.000 1.134 118 T CB -0.377 68.527 68.868 0.060 0.000 0.884 118 T HN 0.217 nan 8.240 nan 0.000 0.479 119 L N 2.181 123.219 121.223 -0.308 0.000 1.994 119 L HA 0.228 4.567 4.340 -0.002 0.000 0.208 119 L C 2.696 179.430 176.870 -0.226 0.000 1.071 119 L CA 2.240 56.825 54.840 -0.425 0.000 0.745 119 L CB -1.280 40.286 42.059 -0.823 0.000 0.892 119 L HN 0.347 nan 8.230 nan 0.000 0.431 120 G N -1.036 107.677 108.800 -0.146 0.000 2.480 120 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.216 120 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.216 120 G C 1.543 176.491 174.900 0.080 0.000 1.200 120 G CA 0.722 45.817 45.100 -0.007 0.000 0.782 120 G HN 0.629 nan 8.290 nan 0.000 0.554 121 G N 0.584 109.456 108.800 0.120 0.000 2.513 121 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.219 121 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.219 121 G C 1.686 176.739 174.900 0.255 0.000 1.160 121 G CA 1.378 46.631 45.100 0.256 0.000 0.767 121 G HN 0.399 nan 8.290 nan 0.000 0.571 122 E N 0.374 120.633 120.200 0.098 0.000 2.051 122 E HA -0.073 4.276 4.350 -0.002 0.000 0.192 122 E C 2.656 179.377 176.600 0.202 0.000 0.991 122 E CA 0.546 56.979 56.400 0.056 0.000 0.799 122 E CB -0.330 29.361 29.700 -0.016 0.000 0.748 122 E HN 0.527 nan 8.360 nan 0.000 0.449 123 I N 1.297 121.967 120.570 0.166 0.000 2.118 123 I HA -0.334 3.835 4.170 -0.002 0.000 0.241 123 I C 2.521 178.782 176.117 0.239 0.000 1.070 123 I CA 1.426 62.864 61.300 0.231 0.000 1.327 123 I CB -0.374 37.743 38.000 0.196 0.000 1.034 123 I HN 0.026 nan 8.210 nan 0.000 0.405 124 A N 0.593 123.531 122.820 0.198 0.000 1.873 124 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 124 A C 2.239 179.942 177.584 0.199 0.000 1.193 124 A CA 2.092 54.233 52.037 0.174 0.000 0.629 124 A CB -1.074 18.020 19.000 0.157 0.000 0.826 124 A HN 0.421 nan 8.150 nan 0.000 0.447 125 L N -1.157 120.223 121.223 0.262 0.000 1.963 125 L HA -0.191 4.148 4.340 -0.002 0.000 0.220 125 L C 2.226 179.145 176.870 0.082 0.000 1.076 125 L CA 2.294 57.268 54.840 0.223 0.000 0.772 125 L CB -1.331 40.671 42.059 -0.095 0.000 0.892 125 L HN 0.588 nan 8.230 nan 0.000 0.435 126 W N -0.164 121.208 121.300 0.120 0.000 2.364 126 W HA -0.180 4.480 4.660 -0.001 0.000 0.281 126 W C 2.708 179.304 176.519 0.128 0.000 1.219 126 W CA 1.252 58.669 57.345 0.120 0.000 1.220 126 W CB -0.406 29.105 29.460 0.084 0.000 1.127 126 W HN 0.199 nan 8.180 nan 0.000 0.556 127 S N 0.696 116.572 115.700 0.293 0.000 2.343 127 S HA -0.206 4.263 4.470 -0.002 0.000 0.219 127 S C 1.814 176.469 174.600 0.091 0.000 1.033 127 S CA 1.349 59.655 58.200 0.176 0.000 1.014 127 S CB -0.935 62.327 63.200 0.104 0.000 0.915 127 S HN 0.194 nan 8.310 nan 0.000 0.435 128 L N 1.309 122.534 121.223 0.004 0.000 2.103 128 L HA -0.185 4.154 4.340 -0.002 0.000 0.215 128 L C 2.345 179.230 176.870 0.024 0.000 1.080 128 L CA 1.080 55.875 54.840 -0.075 0.000 0.764 128 L CB -0.980 41.069 42.059 -0.017 0.000 0.890 128 L HN 0.221 nan 8.230 nan 0.000 0.435 129 V N -0.915 119.024 119.914 0.042 0.000 2.255 129 V HA -0.220 3.899 4.120 -0.002 0.000 0.243 129 V C 2.426 178.599 176.094 0.131 0.000 1.038 129 V CA 1.449 63.780 62.300 0.052 0.000 1.008 129 V CB -0.205 31.680 31.823 0.103 0.000 0.645 129 V HN 0.142 nan 8.190 nan 0.000 0.449 130 V N 0.037 120.089 119.914 0.231 0.000 2.278 130 V HA -0.304 3.815 4.120 -0.002 0.000 0.251 130 V C 2.460 178.605 176.094 0.084 0.000 1.062 130 V CA 2.362 64.763 62.300 0.169 0.000 1.038 130 V CB -0.696 31.265 31.823 0.230 0.000 0.646 130 V HN 0.519 nan 8.190 nan 0.000 0.447 131 L N 0.811 122.088 121.223 0.090 0.000 1.990 131 L HA -0.170 4.169 4.340 -0.002 0.000 0.213 131 L C 2.496 179.385 176.870 0.032 0.000 1.072 131 L CA 2.573 57.457 54.840 0.074 0.000 0.755 131 L CB -1.317 40.815 42.059 0.121 0.000 0.889 131 L HN 0.254 nan 8.230 nan 0.000 0.432 132 A N 0.007 122.856 122.820 0.048 0.000 1.869 132 A HA -0.275 4.044 4.320 -0.002 0.000 0.218 132 A C 2.294 179.742 177.584 -0.227 0.000 1.203 132 A CA 2.566 54.462 52.037 -0.235 0.000 0.638 132 A CB -1.098 17.818 19.000 -0.140 0.000 0.831 132 A HN 0.567 nan 8.150 nan 0.000 0.450 133 I N -0.777 119.742 120.570 -0.085 0.000 2.151 133 I HA -0.333 3.836 4.170 -0.002 0.000 0.243 133 I C 2.583 178.690 176.117 -0.017 0.000 1.080 133 I CA 2.108 63.398 61.300 -0.018 0.000 1.339 133 I CB -0.728 37.266 38.000 -0.010 0.000 1.039 133 I HN 0.467 nan 8.210 nan 0.000 0.409 134 E N 0.731 120.876 120.200 -0.093 0.000 2.038 134 E HA -0.232 4.117 4.350 -0.002 0.000 0.195 134 E C 2.351 178.797 176.600 -0.257 0.000 1.000 134 E CA 1.342 57.595 56.400 -0.246 0.000 0.803 134 E CB -0.083 29.378 29.700 -0.399 0.000 0.750 134 E HN 0.405 nan 8.360 nan 0.000 0.448 135 R N -0.309 120.074 120.500 -0.195 0.000 2.105 135 R HA -0.210 4.129 4.340 -0.002 0.000 0.239 135 R C 2.401 178.616 176.300 -0.142 0.000 1.135 135 R CA 1.591 57.592 56.100 -0.165 0.000 0.967 135 R CB -0.568 29.655 30.300 -0.128 0.000 0.861 135 R HN 0.298 nan 8.270 nan 0.000 0.442 136 Y N 1.660 121.802 120.300 -0.262 0.000 2.097 136 Y HA -0.246 4.303 4.550 -0.001 0.000 0.282 136 Y C 2.133 177.943 175.900 -0.151 0.000 1.152 136 Y CA 1.341 59.310 58.100 -0.219 0.000 1.136 136 Y CB -0.595 37.741 38.460 -0.206 0.000 0.975 136 Y HN -0.237 nan 8.280 nan 0.000 0.498 137 V N -0.501 119.224 119.914 -0.314 0.000 2.233 137 V HA -0.346 3.773 4.120 -0.002 0.000 0.247 137 V C 2.475 178.416 176.094 -0.255 0.000 1.050 137 V CA 2.031 64.101 62.300 -0.383 0.000 1.010 137 V CB -1.066 30.605 31.823 -0.254 0.000 0.637 137 V HN 0.385 nan 8.190 nan 0.000 0.444 138 V N -0.564 119.241 119.914 -0.181 0.000 2.287 138 V HA -0.214 3.905 4.120 -0.002 0.000 0.248 138 V C 2.269 178.295 176.094 -0.113 0.000 1.053 138 V CA 2.173 64.408 62.300 -0.109 0.000 1.027 138 V CB -0.277 31.452 31.823 -0.157 0.000 0.646 138 V HN 0.408 nan 8.190 nan 0.000 0.447 139 V N -1.790 118.038 119.914 -0.143 0.000 2.599 139 V HA -0.109 4.010 4.120 -0.002 0.000 0.245 139 V C 2.085 178.099 176.094 -0.132 0.000 1.046 139 V CA 1.551 63.784 62.300 -0.112 0.000 1.065 139 V CB -0.014 31.758 31.823 -0.084 0.000 0.703 139 V HN 0.615 nan 8.190 nan 0.000 0.464 140 C N -0.329 118.843 119.300 -0.214 0.000 2.626 140 C HA 0.198 4.657 4.460 -0.002 0.000 0.266 140 C C 1.292 176.131 174.990 -0.251 0.000 1.317 140 C CA -0.853 58.030 59.018 -0.225 0.000 1.716 140 C CB -1.507 26.070 27.740 -0.272 0.000 1.819 140 C HN 0.585 nan 8.230 nan 0.000 0.578 141 K N 0.456 120.711 120.400 -0.242 0.000 3.356 141 K HA -0.201 4.118 4.320 -0.002 0.000 0.270 141 K C -1.731 174.766 176.600 -0.170 0.000 0.901 141 K CA 0.499 56.690 56.287 -0.161 0.000 0.688 141 K CB -0.779 31.677 32.500 -0.074 0.000 1.460 141 K HN 0.491 nan 8.250 nan 0.000 0.458 142 P HA -0.107 nan 4.420 nan 0.000 0.233 142 P C 0.146 177.394 177.300 -0.087 0.000 1.167 142 P CA 0.976 63.965 63.100 -0.185 0.000 0.770 142 P CB 0.355 31.890 31.700 -0.275 0.000 0.837 143 M N -0.193 119.349 119.600 -0.097 0.000 2.268 143 M HA 0.218 4.697 4.480 -0.002 0.000 0.344 143 M C 0.386 176.709 176.300 0.039 0.000 1.106 143 M CA -0.686 54.597 55.300 -0.027 0.000 1.010 143 M CB 1.843 34.401 32.600 -0.070 0.000 1.649 143 M HN -0.266 nan 8.290 nan 0.000 0.443 144 S N 3.591 119.317 115.700 0.043 0.000 2.629 144 S HA -0.041 4.428 4.470 -0.002 0.000 0.302 144 S C 0.630 175.277 174.600 0.079 0.000 1.244 144 S CA 0.261 58.489 58.200 0.048 0.000 1.098 144 S CB -0.365 62.857 63.200 0.038 0.000 0.858 144 S HN 0.849 nan 8.310 nan 0.000 0.502 145 N N 1.871 120.608 118.700 0.062 0.000 2.693 145 N HA -0.235 4.504 4.740 -0.002 0.000 0.249 145 N C -0.478 175.077 175.510 0.075 0.000 1.119 145 N CA 1.156 54.236 53.050 0.050 0.000 0.717 145 N CB -1.959 36.543 38.487 0.025 0.000 1.071 145 N HN 0.660 nan 8.380 nan 0.000 0.555 146 F N 0.944 120.878 119.950 -0.026 0.000 2.389 146 F HA 0.406 4.932 4.527 -0.001 0.000 0.337 146 F C 0.750 176.519 175.800 -0.052 0.000 1.112 146 F CA -0.431 57.552 58.000 -0.028 0.000 1.192 146 F CB 0.776 39.764 39.000 -0.019 0.000 1.185 146 F HN -0.067 nan 8.300 nan 0.000 0.552 147 R N 6.204 126.039 120.500 -1.109 0.000 2.514 147 R HA 0.253 4.592 4.340 -0.002 0.000 0.296 147 R C -1.741 173.891 176.300 -1.112 0.000 1.012 147 R CA -0.873 54.778 56.100 -0.749 0.000 0.897 147 R CB 1.199 31.275 30.300 -0.374 0.000 1.184 147 R HN 0.753 nan 8.270 nan 0.000 0.440 148 F N 2.738 122.271 119.950 -0.695 0.000 2.495 148 F HA 0.471 4.998 4.527 -0.001 0.000 0.365 148 F C 0.364 175.932 175.800 -0.387 0.000 1.090 148 F CA 0.980 58.660 58.000 -0.534 0.000 1.235 148 F CB 1.036 39.989 39.000 -0.078 0.000 1.119 148 F HN 0.601 nan 8.300 nan 0.000 0.562 149 G N 4.194 112.472 108.800 -0.871 0.000 2.866 149 G HA2 0.164 4.123 3.960 -0.002 0.000 0.289 149 G HA3 0.164 4.123 3.960 -0.002 0.000 0.289 149 G C 0.083 174.745 174.900 -0.397 0.000 1.396 149 G CA -0.430 44.423 45.100 -0.412 0.000 0.848 149 G HN 0.613 nan 8.290 nan 0.000 0.515 150 E N -0.482 119.592 120.200 -0.210 0.000 2.108 150 E HA -0.267 4.082 4.350 -0.002 0.000 0.203 150 E C 2.121 178.678 176.600 -0.071 0.000 1.022 150 E CA 2.035 58.353 56.400 -0.137 0.000 0.823 150 E CB -0.004 29.696 29.700 0.000 0.000 0.744 150 E HN 0.404 nan 8.360 nan 0.000 0.456 151 N N -0.305 118.355 118.700 -0.067 0.000 2.069 151 N HA -0.160 4.579 4.740 -0.002 0.000 0.191 151 N C 1.556 176.968 175.510 -0.164 0.000 1.031 151 N CA 1.620 54.610 53.050 -0.100 0.000 0.852 151 N CB -0.692 37.702 38.487 -0.155 0.000 1.018 151 N HN 0.356 nan 8.380 nan 0.000 0.423 152 H N 0.829 119.708 119.070 -0.318 0.000 2.253 152 H HA 0.022 4.577 4.556 -0.002 0.000 0.296 152 H C 2.052 177.272 175.328 -0.180 0.000 1.067 152 H CA 1.708 57.564 56.048 -0.319 0.000 1.245 152 H CB -0.898 28.453 29.762 -0.686 0.000 1.364 152 H HN 0.244 nan 8.280 nan 0.000 0.494 153 A N 1.639 124.364 122.820 -0.160 0.000 1.944 153 A HA -0.290 4.029 4.320 -0.002 0.000 0.222 153 A C 2.392 180.112 177.584 0.227 0.000 1.237 153 A CA 2.393 54.541 52.037 0.185 0.000 0.668 153 A CB -0.985 17.952 19.000 -0.105 0.000 0.830 153 A HN 0.373 nan 8.150 nan 0.000 0.471 154 I N -1.299 119.376 120.570 0.175 0.000 2.099 154 I HA -0.299 3.869 4.170 -0.002 0.000 0.239 154 I C 2.745 178.875 176.117 0.022 0.000 1.066 154 I CA 2.135 63.502 61.300 0.112 0.000 1.324 154 I CB -1.212 36.835 38.000 0.078 0.000 1.037 154 I HN 0.414 nan 8.210 nan 0.000 0.401 155 M N 0.704 120.314 119.600 0.016 0.000 2.115 155 M HA -0.186 4.293 4.480 -0.002 0.000 0.258 155 M C 2.435 178.773 176.300 0.064 0.000 1.071 155 M CA 2.434 57.745 55.300 0.020 0.000 1.100 155 M CB -1.191 31.401 32.600 -0.013 0.000 1.292 155 M HN 0.368 nan 8.290 nan 0.000 0.415 156 G N -0.167 108.694 108.800 0.101 0.000 2.663 156 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.222 156 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.222 156 G C 1.451 176.425 174.900 0.123 0.000 1.146 156 G CA 1.695 46.880 45.100 0.141 0.000 0.764 156 G HN 0.361 nan 8.290 nan 0.000 0.608 157 V N 1.376 121.299 119.914 0.014 0.000 2.270 157 V HA -0.062 4.057 4.120 -0.002 0.000 0.245 157 V C 3.354 179.210 176.094 -0.397 0.000 1.043 157 V CA 2.136 64.308 62.300 -0.213 0.000 1.014 157 V CB -1.019 30.597 31.823 -0.346 0.000 0.645 157 V HN 0.547 nan 8.190 nan 0.000 0.447 158 A N -0.273 122.361 122.820 -0.311 0.000 1.927 158 A HA -0.334 3.985 4.320 -0.002 0.000 0.220 158 A C 2.125 179.721 177.584 0.020 0.000 1.185 158 A CA 2.556 54.501 52.037 -0.153 0.000 0.639 158 A CB -0.888 18.109 19.000 -0.004 0.000 0.820 158 A HN 0.582 nan 8.150 nan 0.000 0.451 159 F N 0.905 120.802 119.950 -0.088 0.000 2.069 159 F HA -0.180 4.346 4.527 -0.001 0.000 0.298 159 F C 2.504 178.238 175.800 -0.110 0.000 1.113 159 F CA 2.469 60.416 58.000 -0.089 0.000 1.214 159 F CB -0.944 38.002 39.000 -0.090 0.000 0.978 159 F HN 0.211 nan 8.300 nan 0.000 0.474 160 T N 0.258 114.822 114.554 0.016 0.000 2.620 160 T HA -0.296 4.053 4.350 -0.002 0.000 0.267 160 T C 1.603 176.318 174.700 0.027 0.000 1.044 160 T CA 2.294 64.398 62.100 0.007 0.000 1.161 160 T CB -0.666 68.275 68.868 0.122 0.000 0.862 160 T HN 0.434 nan 8.240 nan 0.000 0.438 161 W N 0.769 122.034 121.300 -0.059 0.000 2.335 161 W HA -0.064 4.596 4.660 -0.001 0.000 0.311 161 W C 2.484 178.925 176.519 -0.130 0.000 1.213 161 W CA -0.089 57.216 57.345 -0.066 0.000 1.274 161 W CB -1.604 27.849 29.460 -0.011 0.000 1.148 161 W HN 0.098 nan 8.180 nan 0.000 0.498 162 V N 0.594 120.541 119.914 0.055 0.000 2.233 162 V HA -0.383 3.735 4.120 -0.002 0.000 0.247 162 V C 2.500 178.468 176.094 -0.211 0.000 1.050 162 V CA 2.201 64.452 62.300 -0.083 0.000 1.010 162 V CB -0.972 30.764 31.823 -0.144 0.000 0.637 162 V HN 0.034 nan 8.190 nan 0.000 0.444 163 M N -0.428 118.842 119.600 -0.551 0.000 2.108 163 M HA -0.234 4.245 4.480 -0.002 0.000 0.257 163 M C 2.330 178.543 176.300 -0.145 0.000 1.071 163 M CA 2.431 57.349 55.300 -0.638 0.000 1.093 163 M CB -1.675 29.853 32.600 -1.787 0.000 1.345 163 M HN 0.452 nan 8.290 nan 0.000 0.403 164 A N 0.432 123.208 122.820 -0.073 0.000 1.835 164 A HA -0.152 4.167 4.320 -0.002 0.000 0.215 164 A C 2.077 179.649 177.584 -0.021 0.000 1.199 164 A CA 1.347 53.390 52.037 0.009 0.000 0.615 164 A CB -0.896 18.116 19.000 0.021 0.000 0.838 164 A HN 0.378 nan 8.150 nan 0.000 0.444 165 L N -0.290 120.933 121.223 -0.000 0.000 2.137 165 L HA -0.219 4.120 4.340 -0.002 0.000 0.213 165 L C 2.863 179.807 176.870 0.122 0.000 1.085 165 L CA 1.952 56.833 54.840 0.069 0.000 0.760 165 L CB -1.764 40.347 42.059 0.087 0.000 0.893 165 L HN 0.480 nan 8.230 nan 0.000 0.434 166 A N -2.027 120.863 122.820 0.116 0.000 2.225 166 A HA -0.200 4.119 4.320 -0.002 0.000 0.215 166 A C 2.397 180.199 177.584 0.363 0.000 1.164 166 A CA 1.506 53.679 52.037 0.226 0.000 0.710 166 A CB -0.667 18.464 19.000 0.218 0.000 0.780 166 A HN 0.640 nan 8.150 nan 0.000 0.473 167 C N -3.756 115.670 119.300 0.210 0.000 2.854 167 C HA 0.610 5.069 4.460 -0.002 0.000 0.524 167 C C 2.612 177.739 174.990 0.228 0.000 1.332 167 C CA 1.015 60.137 59.018 0.174 0.000 2.553 167 C CB -0.394 27.089 27.740 -0.428 0.000 3.360 167 C HN 0.590 nan 8.230 nan 0.000 0.541 168 A N 0.891 123.787 122.820 0.125 0.000 2.021 168 A HA 0.470 4.789 4.320 -0.002 0.000 0.216 168 A C 2.322 180.117 177.584 0.352 0.000 1.163 168 A CA 1.696 53.843 52.037 0.183 0.000 0.676 168 A CB -0.726 18.184 19.000 -0.150 0.000 0.818 168 A HN 0.957 nan 8.150 nan 0.000 0.453 169 A N 0.437 123.446 122.820 0.315 0.000 1.874 169 A HA 0.154 4.473 4.320 -0.002 0.000 0.214 169 A C 0.145 177.825 177.584 0.160 0.000 1.189 169 A CA 1.210 53.426 52.037 0.298 0.000 0.615 169 A CB -1.402 17.742 19.000 0.240 0.000 0.830 169 A HN 0.381 nan 8.150 nan 0.000 0.443 170 P HA -0.188 nan 4.420 nan 0.000 0.217 170 P C -1.432 175.835 177.300 -0.054 0.000 1.162 170 P CA 2.392 65.595 63.100 0.170 0.000 0.901 170 P CB -1.030 30.911 31.700 0.402 0.000 0.793 171 P HA -0.171 nan 4.420 nan 0.000 0.215 171 P C 1.615 178.744 177.300 -0.283 0.000 1.163 171 P CA 1.364 64.142 63.100 -0.537 0.000 0.894 171 P CB -0.673 30.344 31.700 -1.138 0.000 0.791 172 L N -1.235 119.905 121.223 -0.138 0.000 2.197 172 L HA -0.134 4.205 4.340 -0.002 0.000 0.215 172 L C 1.554 178.403 176.870 -0.035 0.000 1.095 172 L CA 1.424 56.249 54.840 -0.026 0.000 0.764 172 L CB -0.819 41.239 42.059 -0.003 0.000 0.897 172 L HN 0.012 nan 8.230 nan 0.000 0.436 173 V N -4.394 115.505 119.914 -0.025 0.000 2.988 173 V HA 0.626 4.745 4.120 -0.002 0.000 0.356 173 V C 0.904 177.009 176.094 0.017 0.000 1.380 173 V CA 0.133 62.432 62.300 -0.001 0.000 1.184 173 V CB 0.074 31.904 31.823 0.011 0.000 1.204 173 V HN 0.392 nan 8.190 nan 0.000 0.530 174 G N -0.871 107.930 108.800 0.002 0.000 2.179 174 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.220 174 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.220 174 G C -0.408 174.561 174.900 0.116 0.000 0.990 174 G CA 0.022 45.144 45.100 0.036 0.000 0.646 174 G HN 0.810 nan 8.290 nan 0.000 0.517 175 W N 2.017 123.229 121.300 -0.148 0.000 2.283 175 W HA 0.675 5.334 4.660 -0.002 0.000 0.317 175 W C 0.765 176.988 176.519 -0.494 0.000 1.042 175 W CA -0.148 57.097 57.345 -0.166 0.000 1.348 175 W CB 0.419 29.864 29.460 -0.024 0.000 1.216 175 W HN 0.910 nan 8.180 nan 0.000 0.404 176 S N 2.942 118.434 115.700 -0.346 0.000 3.251 176 S HA -0.235 4.234 4.470 -0.002 0.000 0.633 176 S C -0.270 174.084 174.600 -0.411 0.000 2.788 176 S CA 1.795 59.682 58.200 -0.521 0.000 3.086 176 S CB -0.577 61.926 63.200 -1.161 0.000 0.327 176 S HN 1.015 nan 8.310 nan 0.000 1.718 177 R N -1.118 119.096 120.500 -0.478 0.000 3.033 177 R HA 0.489 4.828 4.340 -0.002 0.000 0.284 177 R C -2.197 173.894 176.300 -0.348 0.000 0.997 177 R CA -0.994 54.870 56.100 -0.394 0.000 0.851 177 R CB -0.177 29.997 30.300 -0.210 0.000 1.297 177 R HN 0.448 nan 8.270 nan 0.000 0.518 178 Y N 2.143 122.418 120.300 -0.040 0.000 2.341 178 Y HA 0.545 5.094 4.550 -0.002 0.000 0.340 178 Y C 0.671 176.598 175.900 0.046 0.000 0.997 178 Y CA -0.864 57.247 58.100 0.018 0.000 1.149 178 Y CB 1.082 39.569 38.460 0.046 0.000 1.171 178 Y HN 0.529 nan 8.280 nan 0.000 0.494 179 I N 1.062 121.773 120.570 0.235 0.000 2.892 179 I HA 0.685 4.854 4.170 -0.002 0.000 0.306 179 I C -2.990 173.257 176.117 0.216 0.000 1.078 179 I CA -3.288 58.140 61.300 0.214 0.000 1.032 179 I CB 2.593 40.691 38.000 0.163 0.000 1.229 179 I HN 0.202 nan 8.210 nan 0.000 0.435 180 P HA 0.037 nan 4.420 nan 0.000 0.260 180 P C -0.983 176.468 177.300 0.253 0.000 1.185 180 P CA 0.407 63.584 63.100 0.129 0.000 0.763 180 P CB 0.290 31.968 31.700 -0.038 0.000 0.776 181 E N 2.501 122.880 120.200 0.299 0.000 2.302 181 E HA 0.548 4.897 4.350 -0.002 0.000 0.255 181 E C 0.949 177.672 176.600 0.206 0.000 1.099 181 E CA -0.781 55.812 56.400 0.322 0.000 0.929 181 E CB 0.111 30.048 29.700 0.394 0.000 1.203 181 E HN 0.406 nan 8.360 nan 0.000 0.459 182 G N 1.074 109.951 108.800 0.128 0.000 2.685 182 G HA2 -0.396 3.563 3.960 -0.002 0.000 0.329 182 G HA3 -0.396 3.563 3.960 -0.002 0.000 0.329 182 G C 0.709 175.639 174.900 0.050 0.000 1.271 182 G CA 1.006 46.147 45.100 0.068 0.000 1.003 182 G HN 0.623 nan 8.290 nan 0.000 0.549 183 M N 1.316 120.908 119.600 -0.013 0.000 2.639 183 M HA 0.133 4.612 4.480 -0.002 0.000 0.220 183 M C 0.918 177.271 176.300 0.088 0.000 1.155 183 M CA 1.064 56.316 55.300 -0.080 0.000 1.003 183 M CB 0.072 32.427 32.600 -0.409 0.000 1.725 183 M HN 0.493 nan 8.290 nan 0.000 0.489 184 Q N -2.657 117.220 119.800 0.129 0.000 2.489 184 Q HA -0.230 4.109 4.340 -0.002 0.000 0.259 184 Q C 0.771 176.923 176.000 0.253 0.000 0.934 184 Q CA 0.868 56.766 55.803 0.157 0.000 1.131 184 Q CB -2.919 25.859 28.738 0.067 0.000 1.472 184 Q HN 0.644 nan 8.270 nan 0.000 0.560 185 C N -0.598 118.868 119.300 0.277 0.000 2.689 185 C HA 0.201 4.660 4.460 -0.002 0.000 0.336 185 C C 1.494 176.731 174.990 0.412 0.000 1.304 185 C CA 0.642 59.835 59.018 0.291 0.000 1.860 185 C CB 0.250 28.125 27.740 0.225 0.000 2.405 185 C HN 0.663 nan 8.230 nan 0.000 0.557 186 S N -0.745 115.196 115.700 0.401 0.000 2.638 186 S HA 0.642 5.111 4.470 -0.002 0.000 0.298 186 S C -0.793 174.073 174.600 0.443 0.000 1.111 186 S CA -0.460 58.024 58.200 0.474 0.000 1.027 186 S CB 0.969 64.379 63.200 0.349 0.000 1.064 186 S HN 0.402 nan 8.310 nan 0.000 0.525 187 c N 1.450 120.292 118.600 0.403 0.000 2.376 187 c HA 0.962 5.531 4.570 -0.002 0.000 0.335 187 c C 0.961 175.197 174.090 0.242 0.000 1.229 187 c CA 0.051 56.518 56.329 0.230 0.000 1.867 187 c CB 0.481 43.018 42.510 0.045 0.000 2.319 187 c HN 1.156 nan 8.230 nan 0.000 0.515 188 G N 1.585 110.579 108.800 0.324 0.000 2.766 188 G HA2 0.632 4.591 3.960 -0.002 0.000 0.288 188 G HA3 0.632 4.591 3.960 -0.002 0.000 0.288 188 G C -1.086 174.123 174.900 0.514 0.000 1.408 188 G CA -0.597 44.743 45.100 0.401 0.000 0.852 188 G HN 0.686 nan 8.290 nan 0.000 0.487 189 I N 1.222 122.071 120.570 0.465 0.000 2.556 189 I HA 0.045 4.214 4.170 -0.002 0.000 0.284 189 I C -0.232 176.060 176.117 0.291 0.000 1.114 189 I CA -0.204 61.276 61.300 0.300 0.000 1.418 189 I CB 1.261 39.409 38.000 0.247 0.000 1.394 189 I HN 0.355 nan 8.210 nan 0.000 0.552 190 D N 7.370 127.770 120.400 0.000 0.000 2.348 190 D HA -0.051 4.588 4.640 -0.002 0.000 0.259 190 D C 0.210 176.403 176.300 -0.179 0.000 1.296 190 D CA 0.077 53.910 54.000 -0.279 0.000 0.931 190 D CB 0.177 40.765 40.800 -0.353 0.000 1.067 190 D HN 0.421 nan 8.370 nan 0.000 0.503 191 Y N 2.499 122.663 120.300 -0.227 0.000 2.584 191 Y HA 0.230 4.779 4.550 -0.002 0.000 0.254 191 Y C -0.014 175.962 175.900 0.127 0.000 1.177 191 Y CA -0.593 57.541 58.100 0.056 0.000 1.216 191 Y CB -0.478 38.112 38.460 0.216 0.000 1.172 191 Y HN 0.292 nan 8.280 nan 0.000 0.529 192 Y N -2.811 117.356 120.300 -0.221 0.000 2.459 192 Y HA 0.485 5.034 4.550 -0.002 0.000 0.271 192 Y C -0.122 175.650 175.900 -0.214 0.000 1.063 192 Y CA -0.659 57.300 58.100 -0.235 0.000 1.216 192 Y CB -0.136 38.078 38.460 -0.409 0.000 1.335 192 Y HN -0.145 nan 8.280 nan 0.000 0.550 193 T N 4.945 119.253 114.554 -0.410 0.000 2.767 193 T HA 0.275 4.624 4.350 -0.002 0.000 0.288 193 T C -2.390 172.249 174.700 -0.101 0.000 0.963 193 T CA -1.439 60.498 62.100 -0.270 0.000 1.019 193 T CB 1.462 70.144 68.868 -0.311 0.000 0.923 193 T HN -0.052 nan 8.240 nan 0.000 0.468 194 P HA -0.018 nan 4.420 nan 0.000 0.258 194 P C 0.293 177.607 177.300 0.023 0.000 1.319 194 P CA -0.113 62.984 63.100 -0.006 0.000 0.785 194 P CB -0.471 31.210 31.700 -0.031 0.000 1.252 195 H N 1.682 120.715 119.070 -0.061 0.000 3.237 195 H HA -0.098 4.457 4.556 -0.002 0.000 0.263 195 H C 0.646 175.966 175.328 -0.013 0.000 0.854 195 H CA 1.142 57.165 56.048 -0.041 0.000 1.416 195 H CB 0.348 30.072 29.762 -0.064 0.000 1.432 195 H HN 0.282 nan 8.280 nan 0.000 0.529 196 E N 3.472 123.462 120.200 -0.349 0.000 2.307 196 E HA -0.083 4.266 4.350 -0.002 0.000 0.195 196 E C 1.425 177.915 176.600 -0.183 0.000 0.975 196 E CA 0.111 56.404 56.400 -0.179 0.000 0.878 196 E CB 0.320 29.950 29.700 -0.117 0.000 0.845 196 E HN 0.649 nan 8.360 nan 0.000 0.488 197 E N 0.107 120.100 120.200 -0.346 0.000 2.393 197 E HA -0.149 4.200 4.350 -0.002 0.000 0.201 197 E C 1.607 178.188 176.600 -0.031 0.000 1.025 197 E CA 1.672 57.970 56.400 -0.169 0.000 0.856 197 E CB -0.045 29.560 29.700 -0.158 0.000 0.771 197 E HN 0.334 nan 8.360 nan 0.000 0.526 198 T N -4.956 109.609 114.554 0.019 0.000 2.955 198 T HA 0.176 4.525 4.350 -0.002 0.000 0.251 198 T C 0.346 175.181 174.700 0.225 0.000 1.002 198 T CA 0.133 62.318 62.100 0.142 0.000 0.970 198 T CB 0.116 69.097 68.868 0.188 0.000 1.091 198 T HN 0.086 nan 8.240 nan 0.000 0.495 199 N N 1.673 120.480 118.700 0.179 0.000 2.862 199 N HA -0.155 4.584 4.740 -0.002 0.000 0.248 199 N C 0.248 175.947 175.510 0.314 0.000 1.116 199 N CA 0.476 53.687 53.050 0.267 0.000 0.727 199 N CB -1.527 37.201 38.487 0.402 0.000 1.083 199 N HN 0.269 nan 8.380 nan 0.000 0.555 200 N N 1.043 119.852 118.700 0.182 0.000 2.069 200 N HA -0.261 4.478 4.740 -0.002 0.000 0.196 200 N C 1.602 177.267 175.510 0.259 0.000 1.024 200 N CA 1.881 55.021 53.050 0.151 0.000 0.869 200 N CB -0.263 38.268 38.487 0.074 0.000 1.035 200 N HN 0.658 nan 8.380 nan 0.000 0.434 201 E N 0.509 120.861 120.200 0.253 0.000 2.048 201 E HA -0.248 4.101 4.350 -0.002 0.000 0.202 201 E C 1.982 178.823 176.600 0.402 0.000 1.021 201 E CA 2.147 58.748 56.400 0.335 0.000 0.825 201 E CB -0.094 29.747 29.700 0.234 0.000 0.756 201 E HN 0.475 nan 8.360 nan 0.000 0.454 202 S N -0.058 115.884 115.700 0.403 0.000 2.343 202 S HA -0.220 4.249 4.470 -0.002 0.000 0.219 202 S C 1.994 176.881 174.600 0.477 0.000 1.033 202 S CA 1.152 59.624 58.200 0.454 0.000 1.014 202 S CB -0.986 62.526 63.200 0.519 0.000 0.915 202 S HN 0.465 nan 8.310 nan 0.000 0.435 203 F N 2.717 122.832 119.950 0.276 0.000 2.085 203 F HA -0.193 4.333 4.527 -0.002 0.000 0.299 203 F C 2.252 178.001 175.800 -0.084 0.000 1.096 203 F CA 2.073 59.830 58.000 -0.404 0.000 1.227 203 F CB -0.703 37.674 39.000 -1.039 0.000 0.983 203 F HN 0.112 nan 8.300 nan 0.000 0.482 204 V N 0.504 120.530 119.914 0.186 0.000 2.392 204 V HA -0.331 3.788 4.120 -0.002 0.000 0.249 204 V C 2.368 178.470 176.094 0.014 0.000 1.059 204 V CA 2.174 64.545 62.300 0.119 0.000 1.051 204 V CB -0.677 31.290 31.823 0.240 0.000 0.658 204 V HN 0.407 nan 8.190 nan 0.000 0.455 205 I N -1.013 119.576 120.570 0.031 0.000 2.179 205 I HA -0.275 3.894 4.170 -0.002 0.000 0.242 205 I C 2.411 178.584 176.117 0.094 0.000 1.088 205 I CA 2.003 63.313 61.300 0.017 0.000 1.357 205 I CB -0.447 37.580 38.000 0.045 0.000 1.051 205 I HN 0.439 nan 8.210 nan 0.000 0.409 206 Y N 0.858 121.142 120.300 -0.027 0.000 2.128 206 Y HA -0.315 4.234 4.550 -0.002 0.000 0.284 206 Y C 2.490 178.300 175.900 -0.149 0.000 1.154 206 Y CA 1.708 59.772 58.100 -0.059 0.000 1.149 206 Y CB -0.240 38.188 38.460 -0.053 0.000 0.976 206 Y HN 0.011 nan 8.280 nan 0.000 0.505 207 M N -0.625 118.650 119.600 -0.542 0.000 2.065 207 M HA -0.237 4.242 4.480 -0.002 0.000 0.259 207 M C 2.291 178.469 176.300 -0.202 0.000 1.069 207 M CA 1.921 56.943 55.300 -0.464 0.000 1.110 207 M CB -1.575 30.802 32.600 -0.372 0.000 1.328 207 M HN 0.492 nan 8.290 nan 0.000 0.405 208 F N 0.617 120.451 119.950 -0.194 0.000 2.095 208 F HA -0.202 4.324 4.527 -0.001 0.000 0.298 208 F C 2.240 178.037 175.800 -0.005 0.000 1.104 208 F CA 1.519 59.478 58.000 -0.069 0.000 1.232 208 F CB -0.326 38.636 39.000 -0.062 0.000 0.987 208 F HN -0.153 nan 8.300 nan 0.000 0.475 209 V N -0.861 119.085 119.914 0.054 0.000 2.255 209 V HA -0.240 3.879 4.120 -0.002 0.000 0.243 209 V C 2.269 178.259 176.094 -0.173 0.000 1.038 209 V CA 1.693 63.973 62.300 -0.034 0.000 1.008 209 V CB -0.473 31.386 31.823 0.060 0.000 0.645 209 V HN 0.219 nan 8.190 nan 0.000 0.449 210 V N -0.626 119.110 119.914 -0.298 0.000 2.488 210 V HA -0.135 3.984 4.120 -0.002 0.000 0.246 210 V C 1.942 177.766 176.094 -0.451 0.000 1.046 210 V CA 1.590 63.643 62.300 -0.413 0.000 1.053 210 V CB -0.637 30.750 31.823 -0.726 0.000 0.679 210 V HN 0.638 nan 8.190 nan 0.000 0.458 211 H N -3.046 115.853 119.070 -0.285 0.000 2.594 211 H HA 0.215 4.770 4.556 -0.002 0.000 0.279 211 H C 1.262 176.366 175.328 -0.373 0.000 1.042 211 H CA 0.302 56.168 56.048 -0.303 0.000 1.177 211 H CB 0.957 30.521 29.762 -0.330 0.000 1.524 211 H HN 0.511 nan 8.280 nan 0.000 0.537 212 F N -0.006 119.700 119.950 -0.408 0.000 2.455 212 F HA 0.124 4.651 4.527 -0.001 0.000 0.278 212 F C 1.534 177.126 175.800 -0.347 0.000 0.887 212 F CA -0.023 57.725 58.000 -0.418 0.000 1.104 212 F CB 0.016 38.708 39.000 -0.513 0.000 0.949 212 F HN -0.162 nan 8.300 nan 0.000 0.750 213 I N 1.318 121.602 120.570 -0.476 0.000 2.286 213 I HA -0.170 3.999 4.170 -0.002 0.000 0.245 213 I C 2.316 178.252 176.117 -0.302 0.000 1.104 213 I CA 0.876 61.912 61.300 -0.439 0.000 1.397 213 I CB -1.060 36.776 38.000 -0.273 0.000 1.072 213 I HN 0.133 nan 8.210 nan 0.000 0.417 214 I N 1.715 122.153 120.570 -0.219 0.000 2.076 214 I HA -0.180 3.989 4.170 -0.002 0.000 0.237 214 I C 0.104 176.117 176.117 -0.173 0.000 1.059 214 I CA 1.927 63.155 61.300 -0.119 0.000 1.317 214 I CB -2.954 35.061 38.000 0.025 0.000 1.037 214 I HN 0.084 nan 8.210 nan 0.000 0.398 215 P HA -0.197 nan 4.420 nan 0.000 0.215 215 P C 2.364 179.448 177.300 -0.361 0.000 1.163 215 P CA 1.506 64.343 63.100 -0.438 0.000 0.894 215 P CB -0.060 31.294 31.700 -0.577 0.000 0.791 216 L N -1.274 119.747 121.223 -0.337 0.000 1.989 216 L HA -0.202 4.137 4.340 -0.002 0.000 0.211 216 L C 2.387 179.228 176.870 -0.048 0.000 1.071 216 L CA 1.719 56.438 54.840 -0.201 0.000 0.749 216 L CB -0.753 41.075 42.059 -0.385 0.000 0.890 216 L HN -0.127 nan 8.230 nan 0.000 0.431 217 I N -1.748 118.748 120.570 -0.124 0.000 2.163 217 I HA -0.314 3.855 4.170 -0.002 0.000 0.243 217 I C 2.326 178.454 176.117 0.018 0.000 1.085 217 I CA 1.177 62.447 61.300 -0.050 0.000 1.347 217 I CB -0.344 37.596 38.000 -0.100 0.000 1.044 217 I HN 0.066 nan 8.210 nan 0.000 0.408 218 V N 1.133 121.022 119.914 -0.043 0.000 2.237 218 V HA -0.287 3.832 4.120 -0.002 0.000 0.245 218 V C 2.322 178.414 176.094 -0.003 0.000 1.046 218 V CA 1.992 64.278 62.300 -0.023 0.000 1.007 218 V CB -0.395 31.414 31.823 -0.024 0.000 0.638 218 V HN 0.322 nan 8.190 nan 0.000 0.445 219 I N -1.165 119.356 120.570 -0.081 0.000 2.248 219 I HA -0.292 3.877 4.170 -0.002 0.000 0.248 219 I C 2.310 178.435 176.117 0.012 0.000 1.107 219 I CA 1.890 63.145 61.300 -0.075 0.000 1.373 219 I CB -0.402 37.399 38.000 -0.332 0.000 1.055 219 I HN 0.245 nan 8.210 nan 0.000 0.418 220 F N 0.113 120.039 119.950 -0.040 0.000 2.128 220 F HA -0.204 4.322 4.527 -0.002 0.000 0.295 220 F C 2.308 178.117 175.800 0.015 0.000 1.100 220 F CA 1.617 59.619 58.000 0.004 0.000 1.260 220 F CB -0.508 38.478 39.000 -0.023 0.000 1.009 220 F HN -0.038 nan 8.300 nan 0.000 0.476 221 F N -0.083 119.890 119.950 0.038 0.000 2.075 221 F HA -0.259 4.266 4.527 -0.002 0.000 0.297 221 F C 2.445 178.123 175.800 -0.204 0.000 1.113 221 F CA 1.502 59.447 58.000 -0.092 0.000 1.218 221 F CB -1.051 37.848 39.000 -0.168 0.000 0.984 221 F HN -0.022 nan 8.300 nan 0.000 0.472 222 C N 0.126 119.276 119.300 -0.250 0.000 2.388 222 C HA -0.255 4.204 4.460 -0.002 0.000 0.277 222 C C 2.657 177.381 174.990 -0.443 0.000 1.210 222 C CA 1.612 60.324 59.018 -0.509 0.000 1.743 222 C CB -1.630 25.871 27.740 -0.399 0.000 2.047 222 C HN 0.619 nan 8.230 nan 0.000 0.458 223 Y N 0.735 120.926 120.300 -0.183 0.000 2.352 223 Y HA -0.002 4.548 4.550 -0.001 0.000 0.292 223 Y C 2.558 178.373 175.900 -0.142 0.000 1.136 223 Y CA 1.212 59.222 58.100 -0.150 0.000 1.227 223 Y CB -0.807 37.539 38.460 -0.189 0.000 0.991 223 Y HN 0.415 nan 8.280 nan 0.000 0.545 224 G N -0.251 108.516 108.800 -0.056 0.000 2.459 224 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.217 224 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.217 224 G C 1.524 176.372 174.900 -0.086 0.000 1.183 224 G CA 0.834 45.897 45.100 -0.062 0.000 0.776 224 G HN 0.229 nan 8.290 nan 0.000 0.552 225 Q N -0.151 119.486 119.800 -0.272 0.000 2.096 225 Q HA -0.070 4.269 4.340 -0.002 0.000 0.204 225 Q C 2.618 178.647 176.000 0.048 0.000 0.982 225 Q CA 1.001 56.716 55.803 -0.148 0.000 0.850 225 Q CB -0.625 27.940 28.738 -0.289 0.000 0.901 225 Q HN 0.489 nan 8.270 nan 0.000 0.422 226 L N -0.057 121.169 121.223 0.005 0.000 2.017 226 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 226 L C 2.206 179.106 176.870 0.049 0.000 1.073 226 L CA 1.088 55.944 54.840 0.026 0.000 0.745 226 L CB -0.248 41.816 42.059 0.009 0.000 0.894 226 L HN -0.049 nan 8.230 nan 0.000 0.432 227 V N -0.763 119.196 119.914 0.074 0.000 2.809 227 V HA -0.235 3.884 4.120 -0.002 0.000 0.256 227 V C 2.060 178.213 176.094 0.098 0.000 1.080 227 V CA 1.455 63.797 62.300 0.070 0.000 1.102 227 V CB -0.655 31.208 31.823 0.066 0.000 0.705 227 V HN 0.480 nan 8.190 nan 0.000 0.475 228 F N 1.337 121.267 119.950 -0.033 0.000 2.118 228 F HA -0.107 4.419 4.527 -0.002 0.000 0.293 228 F C 2.471 178.254 175.800 -0.027 0.000 1.102 228 F CA 2.070 60.051 58.000 -0.031 0.000 1.247 228 F CB -0.693 38.281 39.000 -0.042 0.000 1.017 228 F HN 0.063 nan 8.300 nan 0.000 0.475 229 T N 0.209 114.731 114.554 -0.054 0.000 2.737 229 T HA -0.182 4.167 4.350 -0.002 0.000 0.269 229 T C 2.107 176.703 174.700 -0.173 0.000 1.040 229 T CA 1.814 63.825 62.100 -0.148 0.000 1.142 229 T CB -0.559 68.280 68.868 -0.048 0.000 0.861 229 T HN 0.123 nan 8.240 nan 0.000 0.456 230 V N 0.852 120.699 119.914 -0.110 0.000 2.446 230 V HA -0.038 4.081 4.120 -0.002 0.000 0.244 230 V C 2.563 178.589 176.094 -0.113 0.000 1.039 230 V CA 1.072 63.318 62.300 -0.091 0.000 1.045 230 V CB -0.331 31.465 31.823 -0.045 0.000 0.681 230 V HN 0.299 nan 8.190 nan 0.000 0.459 231 K N 0.290 120.618 120.400 -0.119 0.000 2.044 231 K HA -0.269 4.050 4.320 -0.002 0.000 0.210 231 K C 2.136 178.625 176.600 -0.184 0.000 1.049 231 K CA 2.047 58.264 56.287 -0.117 0.000 0.927 231 K CB -0.255 32.202 32.500 -0.072 0.000 0.713 231 K HN 0.613 nan 8.250 nan 0.000 0.443 232 E N 0.288 120.287 120.200 -0.336 0.000 2.031 232 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 232 E C 1.939 178.415 176.600 -0.206 0.000 0.994 232 E CA 1.117 57.304 56.400 -0.355 0.000 0.800 232 E CB -0.075 29.264 29.700 -0.602 0.000 0.752 232 E HN 0.273 nan 8.360 nan 0.000 0.447 233 A N 1.099 123.811 122.820 -0.180 0.000 1.948 233 A HA -0.208 4.111 4.320 -0.002 0.000 0.220 233 A C 2.363 179.895 177.584 -0.088 0.000 1.177 233 A CA 2.101 54.069 52.037 -0.116 0.000 0.636 233 A CB -0.858 18.083 19.000 -0.098 0.000 0.815 233 A HN 0.439 nan 8.150 nan 0.000 0.449 234 A N -0.309 122.459 122.820 -0.086 0.000 1.873 234 A HA 0.232 4.551 4.320 -0.002 0.000 0.215 234 A C 2.497 180.047 177.584 -0.057 0.000 1.186 234 A CA 1.855 53.855 52.037 -0.062 0.000 0.616 234 A CB -1.061 17.907 19.000 -0.054 0.000 0.823 234 A HN 1.156 nan 8.150 nan 0.000 0.442 235 A N -1.452 121.327 122.820 -0.068 0.000 2.024 235 A HA -0.177 4.142 4.320 -0.002 0.000 0.220 235 A C 1.981 179.536 177.584 -0.049 0.000 1.164 235 A CA 1.646 53.650 52.037 -0.055 0.000 0.643 235 A CB -0.312 18.651 19.000 -0.062 0.000 0.806 235 A HN 0.477 nan 8.150 nan 0.000 0.451 236 Q N -0.992 118.773 119.800 -0.058 0.000 2.319 236 Q HA 0.102 4.441 4.340 -0.002 0.000 0.202 236 Q C 0.199 176.175 176.000 -0.039 0.000 0.896 236 Q CA 0.423 56.198 55.803 -0.048 0.000 0.942 236 Q CB 0.576 29.281 28.738 -0.056 0.000 1.083 236 Q HN 0.758 nan 8.270 nan 0.000 0.510 237 Q N -0.091 119.685 119.800 -0.040 0.000 2.227 237 Q HA 0.175 4.514 4.340 -0.002 0.000 0.332 237 Q C 0.394 176.377 176.000 -0.028 0.000 0.878 237 Q CA -0.071 55.713 55.803 -0.033 0.000 1.120 237 Q CB 0.927 29.644 28.738 -0.036 0.000 1.315 237 Q HN 0.303 nan 8.270 nan 0.000 0.414 238 Q N 0.621 120.405 119.800 -0.026 0.000 2.437 238 Q HA -0.159 4.180 4.340 -0.002 0.000 0.210 238 Q C 1.582 177.571 176.000 -0.018 0.000 0.972 238 Q CA 0.922 56.712 55.803 -0.022 0.000 0.903 238 Q CB 0.271 28.997 28.738 -0.020 0.000 0.967 238 Q HN 0.469 nan 8.270 nan 0.000 0.486 239 E N 0.690 120.879 120.200 -0.018 0.000 2.285 239 E HA -0.072 4.277 4.350 -0.002 0.000 0.194 239 E C 0.638 177.228 176.600 -0.016 0.000 0.997 239 E CA 0.478 56.869 56.400 -0.016 0.000 0.845 239 E CB 0.100 29.791 29.700 -0.015 0.000 0.782 239 E HN 0.005 nan 8.360 nan 0.000 0.491 240 S N 0.320 116.009 115.700 -0.018 0.000 2.592 240 S HA 0.519 4.988 4.470 -0.002 0.000 0.305 240 S C 1.002 175.592 174.600 -0.018 0.000 1.118 240 S CA 0.090 58.279 58.200 -0.018 0.000 1.075 240 S CB 0.848 64.036 63.200 -0.021 0.000 1.107 240 S HN 0.323 nan 8.310 nan 0.000 0.503 241 A N 4.733 127.544 122.820 -0.016 0.000 1.940 241 A HA -0.129 4.189 4.320 -0.002 0.000 0.221 241 A C 2.213 179.787 177.584 -0.016 0.000 1.190 241 A CA 2.688 54.715 52.037 -0.015 0.000 0.647 241 A CB -1.654 17.338 19.000 -0.013 0.000 0.821 241 A HN 0.776 nan 8.150 nan 0.000 0.457 242 T N -0.313 114.231 114.554 -0.017 0.000 2.643 242 T HA -0.139 4.210 4.350 -0.002 0.000 0.264 242 T C 2.031 176.719 174.700 -0.020 0.000 1.045 242 T CA 1.986 64.076 62.100 -0.017 0.000 1.155 242 T CB -0.870 67.988 68.868 -0.017 0.000 0.863 242 T HN 0.578 nan 8.240 nan 0.000 0.420 243 T N 2.474 117.014 114.554 -0.023 0.000 2.685 243 T HA -0.198 4.151 4.350 -0.002 0.000 0.268 243 T C 2.153 176.835 174.700 -0.028 0.000 1.034 243 T CA 1.234 63.317 62.100 -0.028 0.000 1.149 243 T CB -0.387 68.462 68.868 -0.032 0.000 0.860 243 T HN 0.274 nan 8.240 nan 0.000 0.449 244 Q N 1.256 121.041 119.800 -0.025 0.000 1.985 244 Q HA -0.072 4.267 4.340 -0.002 0.000 0.207 244 Q C 2.403 178.390 176.000 -0.021 0.000 0.996 244 Q CA 1.655 57.444 55.803 -0.023 0.000 0.851 244 Q CB -0.613 28.113 28.738 -0.020 0.000 0.921 244 Q HN 0.493 nan 8.270 nan 0.000 0.418 245 K N 0.430 120.819 120.400 -0.019 0.000 2.032 245 K HA -0.218 4.101 4.320 -0.002 0.000 0.218 245 K C 2.079 178.668 176.600 -0.019 0.000 1.054 245 K CA 1.825 58.101 56.287 -0.017 0.000 0.941 245 K CB -0.476 32.015 32.500 -0.015 0.000 0.720 245 K HN 0.273 nan 8.250 nan 0.000 0.449 246 A N 1.499 124.307 122.820 -0.020 0.000 1.903 246 A HA -0.311 4.008 4.320 -0.002 0.000 0.219 246 A C 2.176 179.747 177.584 -0.021 0.000 1.191 246 A CA 2.105 54.130 52.037 -0.020 0.000 0.638 246 A CB -0.682 18.305 19.000 -0.022 0.000 0.823 246 A HN 0.472 nan 8.150 nan 0.000 0.451 247 E N 0.288 120.473 120.200 -0.025 0.000 2.023 247 E HA -0.296 4.053 4.350 -0.002 0.000 0.196 247 E C 2.057 178.644 176.600 -0.020 0.000 1.003 247 E CA 2.097 58.481 56.400 -0.026 0.000 0.809 247 E CB -0.357 29.323 29.700 -0.033 0.000 0.755 247 E HN 0.539 nan 8.360 nan 0.000 0.449 248 K N 0.697 121.085 120.400 -0.019 0.000 2.034 248 K HA -0.253 4.066 4.320 -0.002 0.000 0.214 248 K C 2.200 178.788 176.600 -0.020 0.000 1.051 248 K CA 2.223 58.499 56.287 -0.018 0.000 0.931 248 K CB -0.308 32.182 32.500 -0.016 0.000 0.715 248 K HN 0.020 nan 8.250 nan 0.000 0.446 249 E N -0.158 120.030 120.200 -0.021 0.000 2.072 249 E HA -0.111 4.238 4.350 -0.002 0.000 0.191 249 E C 1.739 178.322 176.600 -0.028 0.000 0.985 249 E CA 1.521 57.907 56.400 -0.024 0.000 0.801 249 E CB -0.117 29.570 29.700 -0.021 0.000 0.750 249 E HN 0.192 nan 8.360 nan 0.000 0.452 250 V N 0.320 120.222 119.914 -0.020 0.000 2.343 250 V HA -0.264 3.855 4.120 -0.002 0.000 0.247 250 V C 2.343 178.424 176.094 -0.021 0.000 1.051 250 V CA 2.117 64.409 62.300 -0.014 0.000 1.036 250 V CB -1.092 30.731 31.823 0.001 0.000 0.654 250 V HN 0.316 nan 8.190 nan 0.000 0.451 251 T N -0.183 114.360 114.554 -0.019 0.000 2.622 251 T HA -0.266 4.083 4.350 -0.002 0.000 0.266 251 T C 2.066 176.738 174.700 -0.046 0.000 1.047 251 T CA 2.083 64.169 62.100 -0.023 0.000 1.159 251 T CB -0.316 68.544 68.868 -0.013 0.000 0.863 251 T HN 0.406 nan 8.240 nan 0.000 0.422 252 R N 0.162 120.636 120.500 -0.044 0.000 2.113 252 R HA -0.140 4.199 4.340 -0.002 0.000 0.244 252 R C 2.455 178.704 176.300 -0.084 0.000 1.142 252 R CA 1.675 57.742 56.100 -0.055 0.000 0.953 252 R CB -0.299 29.975 30.300 -0.044 0.000 0.860 252 R HN 0.250 nan 8.270 nan 0.000 0.438 253 M N 0.091 119.636 119.600 -0.092 0.000 2.080 253 M HA -0.150 4.329 4.480 -0.002 0.000 0.260 253 M C 2.331 178.504 176.300 -0.211 0.000 1.068 253 M CA 1.316 56.532 55.300 -0.139 0.000 1.109 253 M CB -0.707 31.823 32.600 -0.116 0.000 1.342 253 M HN 0.097 nan 8.290 nan 0.000 0.405 254 V N 0.462 120.259 119.914 -0.195 0.000 2.287 254 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 254 V C 2.398 178.328 176.094 -0.273 0.000 1.053 254 V CA 1.713 63.829 62.300 -0.305 0.000 1.027 254 V CB -0.620 31.107 31.823 -0.161 0.000 0.646 254 V HN 0.378 nan 8.190 nan 0.000 0.447 255 I N -0.464 120.008 120.570 -0.164 0.000 2.163 255 I HA -0.289 3.880 4.170 -0.002 0.000 0.243 255 I C 2.306 178.346 176.117 -0.129 0.000 1.085 255 I CA 1.832 63.056 61.300 -0.125 0.000 1.347 255 I CB -0.381 37.577 38.000 -0.071 0.000 1.044 255 I HN 0.239 nan 8.210 nan 0.000 0.408 256 I N 0.118 120.606 120.570 -0.136 0.000 2.099 256 I HA -0.369 3.800 4.170 -0.002 0.000 0.239 256 I C 2.674 178.706 176.117 -0.142 0.000 1.066 256 I CA 1.841 63.063 61.300 -0.128 0.000 1.324 256 I CB -0.285 37.633 38.000 -0.138 0.000 1.037 256 I HN 0.195 nan 8.210 nan 0.000 0.401 257 M N -0.323 119.138 119.600 -0.233 0.000 2.082 257 M HA -0.227 4.252 4.480 -0.002 0.000 0.258 257 M C 2.313 178.566 176.300 -0.078 0.000 1.069 257 M CA 1.712 56.883 55.300 -0.214 0.000 1.102 257 M CB -0.404 31.935 32.600 -0.434 0.000 1.336 257 M HN 0.119 nan 8.290 nan 0.000 0.404 258 V N 0.537 120.329 119.914 -0.204 0.000 2.229 258 V HA -0.274 3.845 4.120 -0.002 0.000 0.243 258 V C 2.171 178.289 176.094 0.041 0.000 1.042 258 V CA 1.967 64.173 62.300 -0.158 0.000 1.000 258 V CB -0.501 31.085 31.823 -0.395 0.000 0.637 258 V HN 0.423 nan 8.190 nan 0.000 0.446 259 I N 0.367 120.935 120.570 -0.003 0.000 2.300 259 I HA -0.340 3.829 4.170 -0.002 0.000 0.252 259 I C 2.519 178.658 176.117 0.036 0.000 1.119 259 I CA 1.650 62.968 61.300 0.030 0.000 1.384 259 I CB -0.467 37.525 38.000 -0.013 0.000 1.062 259 I HN 0.345 nan 8.210 nan 0.000 0.426 260 A N 0.168 123.014 122.820 0.044 0.000 1.897 260 A HA -0.216 4.103 4.320 -0.002 0.000 0.215 260 A C 2.183 179.884 177.584 0.195 0.000 1.181 260 A CA 1.083 53.154 52.037 0.058 0.000 0.620 260 A CB -0.875 18.189 19.000 0.107 0.000 0.821 260 A HN 0.448 nan 8.150 nan 0.000 0.443 261 F N 0.536 120.570 119.950 0.139 0.000 2.171 261 F HA -0.124 4.402 4.527 -0.001 0.000 0.300 261 F C 1.807 177.751 175.800 0.240 0.000 1.090 261 F CA 1.498 59.629 58.000 0.217 0.000 1.293 261 F CB -0.155 38.951 39.000 0.177 0.000 1.013 261 F HN 0.141 nan 8.300 nan 0.000 0.486 262 L N -0.178 121.168 121.223 0.204 0.000 2.023 262 L HA -0.203 4.136 4.340 -0.002 0.000 0.205 262 L C 2.482 179.349 176.870 -0.005 0.000 1.073 262 L CA 1.197 56.119 54.840 0.137 0.000 0.745 262 L CB -0.647 41.530 42.059 0.197 0.000 0.900 262 L HN 0.101 nan 8.230 nan 0.000 0.435 263 I N -0.655 119.893 120.570 -0.037 0.000 2.315 263 I HA -0.421 3.748 4.170 -0.002 0.000 0.251 263 I C 2.749 178.801 176.117 -0.108 0.000 1.125 263 I CA 1.286 62.513 61.300 -0.121 0.000 1.392 263 I CB -0.423 37.518 38.000 -0.100 0.000 1.065 263 I HN 0.526 nan 8.210 nan 0.000 0.424 264 C N -0.234 119.001 119.300 -0.108 0.000 2.505 264 C HA -0.087 4.371 4.460 -0.002 0.000 0.279 264 C C 2.299 176.969 174.990 -0.534 0.000 1.316 264 C CA 0.097 58.946 59.018 -0.282 0.000 1.720 264 C CB -0.960 26.534 27.740 -0.411 0.000 2.050 264 C HN 0.658 nan 8.230 nan 0.000 0.493 265 W N -0.791 120.430 121.300 -0.132 0.000 2.940 265 W HA 0.305 4.964 4.660 -0.002 0.000 0.297 265 W C 1.957 178.408 176.519 -0.113 0.000 1.149 265 W CA -0.513 56.778 57.345 -0.091 0.000 1.564 265 W CB -0.263 29.098 29.460 -0.165 0.000 1.010 265 W HN 0.102 nan 8.180 nan 0.000 0.578 266 L N 2.093 123.382 121.223 0.111 0.000 1.989 266 L HA -0.070 4.269 4.340 -0.002 0.000 0.211 266 L C -0.590 176.211 176.870 -0.115 0.000 1.071 266 L CA 2.293 57.143 54.840 0.018 0.000 0.749 266 L CB -1.895 40.187 42.059 0.039 0.000 0.890 266 L HN -0.259 nan 8.230 nan 0.000 0.431 267 P HA -0.273 nan 4.420 nan 0.000 0.214 267 P C 1.476 178.681 177.300 -0.158 0.000 1.172 267 P CA 1.932 64.887 63.100 -0.241 0.000 0.925 267 P CB -0.261 31.230 31.700 -0.349 0.000 0.793 268 Y N -0.606 119.639 120.300 -0.091 0.000 2.040 268 Y HA -0.319 4.230 4.550 -0.002 0.000 0.275 268 Y C 2.583 178.402 175.900 -0.135 0.000 1.171 268 Y CA 1.480 59.526 58.100 -0.090 0.000 1.123 268 Y CB -1.085 37.379 38.460 0.006 0.000 0.963 268 Y HN -0.092 nan 8.280 nan 0.000 0.493 269 A N 0.230 123.001 122.820 -0.082 0.000 1.849 269 A HA -0.252 4.067 4.320 -0.002 0.000 0.217 269 A C 2.510 180.134 177.584 0.067 0.000 1.202 269 A CA 2.215 54.126 52.037 -0.210 0.000 0.629 269 A CB -1.763 16.520 19.000 -1.195 0.000 0.834 269 A HN 0.559 nan 8.150 nan 0.000 0.447 270 G N -0.791 108.008 108.800 -0.000 0.000 2.529 270 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.219 270 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.219 270 G C 1.575 176.606 174.900 0.218 0.000 1.177 270 G CA 1.577 46.736 45.100 0.099 0.000 0.773 270 G HN 0.383 nan 8.290 nan 0.000 0.573 271 V N 1.608 121.599 119.914 0.129 0.000 2.233 271 V HA -0.165 3.954 4.120 -0.002 0.000 0.247 271 V C 3.383 179.684 176.094 0.346 0.000 1.050 271 V CA 2.353 64.757 62.300 0.173 0.000 1.010 271 V CB -1.085 30.755 31.823 0.028 0.000 0.637 271 V HN 0.548 nan 8.190 nan 0.000 0.444 272 A N -0.390 122.671 122.820 0.402 0.000 1.896 272 A HA -0.351 3.968 4.320 -0.002 0.000 0.220 272 A C 2.147 179.951 177.584 0.366 0.000 1.206 272 A CA 2.637 54.964 52.037 0.482 0.000 0.647 272 A CB -1.011 18.186 19.000 0.328 0.000 0.828 272 A HN 0.609 nan 8.150 nan 0.000 0.455 273 F N -1.137 118.875 119.950 0.102 0.000 2.126 273 F HA -0.213 4.313 4.527 -0.002 0.000 0.299 273 F C 2.120 178.049 175.800 0.215 0.000 1.096 273 F CA 2.138 60.128 58.000 -0.018 0.000 1.255 273 F CB -0.452 38.455 39.000 -0.154 0.000 0.997 273 F HN 0.395 nan 8.300 nan 0.000 0.479 274 Y N 0.991 121.481 120.300 0.317 0.000 2.070 274 Y HA -0.238 4.310 4.550 -0.002 0.000 0.279 274 Y C 2.291 178.343 175.900 0.253 0.000 1.134 274 Y CA 2.299 60.553 58.100 0.256 0.000 1.113 274 Y CB -0.753 37.834 38.460 0.212 0.000 0.981 274 Y HN 0.079 nan 8.280 nan 0.000 0.487 275 I N -0.386 120.435 120.570 0.418 0.000 2.300 275 I HA -0.368 3.801 4.170 -0.002 0.000 0.252 275 I C 2.144 178.368 176.117 0.179 0.000 1.119 275 I CA 1.856 63.344 61.300 0.314 0.000 1.384 275 I CB -0.494 37.689 38.000 0.304 0.000 1.062 275 I HN 0.324 nan 8.210 nan 0.000 0.426 276 F N 0.670 120.618 119.950 -0.002 0.000 2.802 276 F HA -0.072 4.454 4.527 -0.001 0.000 0.300 276 F C 1.767 177.438 175.800 -0.215 0.000 1.168 276 F CA 0.957 58.900 58.000 -0.095 0.000 1.433 276 F CB 0.052 38.983 39.000 -0.114 0.000 1.115 276 F HN -0.085 nan 8.300 nan 0.000 0.582 277 T N -2.407 112.062 114.554 -0.142 0.000 2.958 277 T HA 0.143 4.492 4.350 -0.002 0.000 0.256 277 T C -0.628 173.801 174.700 -0.452 0.000 0.983 277 T CA 0.099 62.014 62.100 -0.309 0.000 0.924 277 T CB -0.009 68.651 68.868 -0.348 0.000 1.136 277 T HN 0.054 nan 8.240 nan 0.000 0.506 278 H N 2.024 120.874 119.070 -0.366 0.000 2.736 278 H HA 0.522 5.077 4.556 -0.002 0.000 0.271 278 H C -0.339 174.890 175.328 -0.165 0.000 1.184 278 H CA -0.684 55.166 56.048 -0.330 0.000 1.378 278 H CB 0.461 29.850 29.762 -0.622 0.000 1.428 278 H HN -0.051 nan 8.280 nan 0.000 0.500 279 Q N 0.499 120.244 119.800 -0.092 0.000 2.312 279 Q HA 0.316 4.655 4.340 -0.002 0.000 0.236 279 Q C 1.538 177.526 176.000 -0.021 0.000 0.965 279 Q CA 0.537 56.302 55.803 -0.063 0.000 0.894 279 Q CB 1.287 29.955 28.738 -0.116 0.000 1.225 279 Q HN 0.959 nan 8.270 nan 0.000 0.478 280 G N 1.194 109.994 108.800 -0.001 0.000 2.343 280 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.264 280 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.264 280 G C 0.274 175.187 174.900 0.022 0.000 0.989 280 G CA 0.831 45.939 45.100 0.014 0.000 0.627 280 G HN 0.515 nan 8.290 nan 0.000 0.549 281 S N 2.437 118.150 115.700 0.022 0.000 2.515 281 S HA 0.385 4.854 4.470 -0.002 0.000 0.285 281 S C 0.425 175.010 174.600 -0.025 0.000 1.265 281 S CA 0.357 58.547 58.200 -0.016 0.000 1.079 281 S CB 0.681 63.886 63.200 0.009 0.000 0.877 281 S HN 0.663 nan 8.310 nan 0.000 0.493 282 D N 1.830 122.170 120.400 -0.101 0.000 2.304 282 D HA 0.247 4.886 4.640 -0.002 0.000 0.247 282 D C -0.773 175.369 176.300 -0.264 0.000 1.089 282 D CA -0.291 53.680 54.000 -0.049 0.000 0.910 282 D CB 0.413 41.202 40.800 -0.019 0.000 1.199 282 D HN 0.305 nan 8.370 nan 0.000 0.426 283 F N 0.100 120.026 119.950 -0.041 0.000 2.518 283 F HA 0.437 4.963 4.527 -0.002 0.000 0.323 283 F C 1.228 177.027 175.800 -0.002 0.000 1.129 283 F CA -0.733 57.167 58.000 -0.166 0.000 0.920 283 F CB 2.232 41.107 39.000 -0.209 0.000 1.160 283 F HN 0.509 nan 8.300 nan 0.000 0.440 284 G N 3.994 112.890 108.800 0.160 0.000 2.647 284 G HA2 0.106 4.065 3.960 -0.002 0.000 0.234 284 G HA3 0.106 4.065 3.960 -0.002 0.000 0.234 284 G C -1.630 173.403 174.900 0.222 0.000 1.252 284 G CA -0.829 44.384 45.100 0.189 0.000 0.846 284 G HN 0.472 nan 8.290 nan 0.000 0.589 285 P HA -0.078 nan 4.420 nan 0.000 0.219 285 P C 1.782 179.105 177.300 0.039 0.000 1.150 285 P CA 0.842 63.995 63.100 0.089 0.000 0.814 285 P CB 0.233 31.953 31.700 0.034 0.000 0.787 286 I N -1.004 119.585 120.570 0.031 0.000 2.235 286 I HA -0.152 4.017 4.170 -0.002 0.000 0.241 286 I C 2.568 178.705 176.117 0.034 0.000 1.085 286 I CA 1.076 62.361 61.300 -0.026 0.000 1.378 286 I CB -1.507 36.452 38.000 -0.069 0.000 1.076 286 I HN -0.128 nan 8.210 nan 0.000 0.415 287 F N 2.039 121.985 119.950 -0.006 0.000 2.184 287 F HA -0.258 4.268 4.527 -0.002 0.000 0.301 287 F C 2.439 178.224 175.800 -0.025 0.000 1.076 287 F CA 1.621 59.636 58.000 0.025 0.000 1.295 287 F CB -0.103 39.005 39.000 0.180 0.000 1.026 287 F HN -0.055 nan 8.300 nan 0.000 0.494 288 M N 0.162 119.837 119.600 0.125 0.000 2.557 288 M HA -0.060 4.419 4.480 -0.002 0.000 0.259 288 M C 1.671 177.911 176.300 -0.100 0.000 1.086 288 M CA 1.162 56.441 55.300 -0.034 0.000 1.096 288 M CB -1.363 31.236 32.600 -0.001 0.000 1.424 288 M HN 0.146 nan 8.290 nan 0.000 0.488 289 T N -0.207 114.278 114.554 -0.114 0.000 3.031 289 T HA 0.173 4.522 4.350 -0.002 0.000 0.254 289 T C 1.933 176.543 174.700 -0.150 0.000 1.060 289 T CA 0.176 62.220 62.100 -0.094 0.000 1.135 289 T CB 0.233 69.050 68.868 -0.085 0.000 0.896 289 T HN 0.236 nan 8.240 nan 0.000 0.472 290 I N 2.404 122.826 120.570 -0.246 0.000 2.113 290 I HA -0.219 3.950 4.170 -0.002 0.000 0.242 290 I C -0.367 175.709 176.117 -0.068 0.000 1.057 290 I CA 1.765 62.932 61.300 -0.222 0.000 1.314 290 I CB -1.390 36.427 38.000 -0.306 0.000 1.022 290 I HN 0.221 nan 8.210 nan 0.000 0.408 291 P HA -0.191 nan 4.420 nan 0.000 0.215 291 P C 1.469 178.419 177.300 -0.583 0.000 1.157 291 P CA 2.286 65.077 63.100 -0.515 0.000 0.863 291 P CB -0.107 31.074 31.700 -0.865 0.000 0.787 292 A N -0.192 122.371 122.820 -0.428 0.000 1.940 292 A HA -0.208 4.111 4.320 -0.002 0.000 0.219 292 A C 2.219 179.820 177.584 0.029 0.000 1.176 292 A CA 1.714 53.729 52.037 -0.036 0.000 0.631 292 A CB -1.950 17.135 19.000 0.142 0.000 0.814 292 A HN 0.230 nan 8.150 nan 0.000 0.446 293 F N -0.447 119.397 119.950 -0.177 0.000 2.069 293 F HA -0.198 4.328 4.527 -0.002 0.000 0.298 293 F C 1.902 177.564 175.800 -0.230 0.000 1.113 293 F CA 2.020 59.855 58.000 -0.275 0.000 1.214 293 F CB -0.371 38.332 39.000 -0.495 0.000 0.978 293 F HN 0.189 nan 8.300 nan 0.000 0.474 294 F N 0.776 120.791 119.950 0.109 0.000 2.134 294 F HA -0.101 4.425 4.527 -0.002 0.000 0.299 294 F C 2.592 178.306 175.800 -0.144 0.000 1.097 294 F CA 1.403 59.395 58.000 -0.014 0.000 1.264 294 F CB -1.232 37.785 39.000 0.029 0.000 1.001 294 F HN 0.129 nan 8.300 nan 0.000 0.479 295 A N 0.015 122.823 122.820 -0.020 0.000 1.854 295 A HA -0.144 4.175 4.320 -0.002 0.000 0.214 295 A C 2.245 179.744 177.584 -0.142 0.000 1.192 295 A CA 1.348 53.256 52.037 -0.216 0.000 0.611 295 A CB -0.533 18.399 19.000 -0.113 0.000 0.832 295 A HN 0.245 nan 8.150 nan 0.000 0.442 296 K N -1.044 119.349 120.400 -0.011 0.000 2.063 296 K HA -0.139 4.180 4.320 -0.002 0.000 0.208 296 K C 2.098 178.679 176.600 -0.032 0.000 1.048 296 K CA 1.683 58.030 56.287 0.099 0.000 0.928 296 K CB -0.505 32.068 32.500 0.123 0.000 0.713 296 K HN 0.475 nan 8.250 nan 0.000 0.442 297 T N 0.999 115.427 114.554 -0.209 0.000 3.007 297 T HA -0.094 4.255 4.350 -0.002 0.000 0.270 297 T C 1.944 176.423 174.700 -0.370 0.000 1.107 297 T CA 1.419 63.365 62.100 -0.258 0.000 1.118 297 T CB -0.232 68.445 68.868 -0.317 0.000 0.889 297 T HN 0.376 nan 8.240 nan 0.000 0.506 298 S N 1.028 116.378 115.700 -0.583 0.000 2.400 298 S HA -0.071 4.398 4.470 -0.002 0.000 0.232 298 S C 2.371 176.485 174.600 -0.810 0.000 1.025 298 S CA 1.251 58.561 58.200 -1.484 0.000 0.993 298 S CB -0.831 61.916 63.200 -0.754 0.000 0.808 298 S HN 0.605 nan 8.310 nan 0.000 0.478 299 A N 0.504 123.143 122.820 -0.301 0.000 2.194 299 A HA 0.074 4.393 4.320 -0.002 0.000 0.220 299 A C 2.166 179.687 177.584 -0.106 0.000 1.162 299 A CA 1.629 53.605 52.037 -0.102 0.000 0.674 299 A CB -0.688 18.361 19.000 0.083 0.000 0.789 299 A HN 0.552 nan 8.150 nan 0.000 0.470 300 V N -1.550 118.254 119.914 -0.184 0.000 2.690 300 V HA -0.092 4.026 4.120 -0.002 0.000 0.240 300 V C 2.237 178.300 176.094 -0.053 0.000 1.078 300 V CA 1.335 63.578 62.300 -0.095 0.000 1.102 300 V CB -0.897 30.882 31.823 -0.074 0.000 0.800 300 V HN 0.792 nan 8.190 nan 0.000 0.479 301 Y N 0.304 120.607 120.300 0.005 0.000 2.395 301 Y HA 0.110 4.659 4.550 -0.002 0.000 0.293 301 Y C 2.114 178.058 175.900 0.074 0.000 1.123 301 Y CA 0.660 58.774 58.100 0.022 0.000 1.227 301 Y CB -1.173 37.294 38.460 0.011 0.000 1.012 301 Y HN 0.144 nan 8.280 nan 0.000 0.552 302 N N 1.857 120.557 118.700 0.000 0.000 2.043 302 N HA -0.100 4.639 4.740 -0.002 0.000 0.193 302 N C -0.770 174.874 175.510 0.223 0.000 1.037 302 N CA 1.874 55.050 53.050 0.211 0.000 0.851 302 N CB -1.703 36.804 38.487 0.033 0.000 1.027 302 N HN 0.310 nan 8.380 nan 0.000 0.422 303 P HA -0.051 nan 4.420 nan 0.000 0.218 303 P C 1.713 179.042 177.300 0.048 0.000 1.148 303 P CA 0.662 63.785 63.100 0.039 0.000 0.822 303 P CB 0.075 31.769 31.700 -0.010 0.000 0.784 304 V N -0.411 119.544 119.914 0.068 0.000 2.295 304 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 304 V C 2.387 178.506 176.094 0.041 0.000 1.049 304 V CA 1.639 63.973 62.300 0.057 0.000 1.024 304 V CB -0.924 30.944 31.823 0.075 0.000 0.648 304 V HN 0.043 nan 8.190 nan 0.000 0.447 305 I N -1.369 119.240 120.570 0.066 0.000 2.162 305 I HA -0.210 3.959 4.170 -0.002 0.000 0.238 305 I C 2.350 178.364 176.117 -0.171 0.000 1.076 305 I CA 1.831 63.089 61.300 -0.070 0.000 1.353 305 I CB -0.346 37.591 38.000 -0.106 0.000 1.063 305 I HN 0.264 nan 8.210 nan 0.000 0.408 306 Y N -0.012 120.289 120.300 0.003 0.000 2.475 306 Y HA -0.030 4.519 4.550 -0.002 0.000 0.289 306 Y C 2.113 177.960 175.900 -0.090 0.000 1.121 306 Y CA 0.567 58.653 58.100 -0.023 0.000 1.257 306 Y CB 0.013 38.467 38.460 -0.010 0.000 1.026 306 Y HN 0.085 nan 8.280 nan 0.000 0.555 307 I N -1.298 119.271 120.570 -0.000 0.000 3.132 307 I HA -0.055 4.114 4.170 -0.002 0.000 0.255 307 I C 1.934 178.042 176.117 -0.015 0.000 1.118 307 I CA 0.875 62.083 61.300 -0.154 0.000 1.463 307 I CB -1.198 36.652 38.000 -0.250 0.000 1.356 307 I HN 0.171 nan 8.210 nan 0.000 0.463 308 M N -0.116 119.487 119.600 0.005 0.000 2.374 308 M HA -0.107 4.372 4.480 -0.002 0.000 0.264 308 M C 2.063 178.382 176.300 0.033 0.000 1.067 308 M CA 1.747 57.066 55.300 0.032 0.000 1.103 308 M CB -0.189 32.425 32.600 0.023 0.000 1.402 308 M HN 0.156 nan 8.290 nan 0.000 0.444 309 M N -1.062 118.545 119.600 0.013 0.000 2.501 309 M HA 0.026 4.505 4.480 -0.002 0.000 0.261 309 M C 0.627 176.940 176.300 0.022 0.000 1.129 309 M CA 0.102 55.403 55.300 0.001 0.000 1.126 309 M CB -0.157 32.422 32.600 -0.036 0.000 1.359 309 M HN 0.207 nan 8.290 nan 0.000 0.471 310 N N 2.117 120.849 118.700 0.053 0.000 2.414 310 N HA -0.113 4.626 4.740 -0.002 0.000 0.268 310 N C 0.929 176.516 175.510 0.129 0.000 1.286 310 N CA 0.057 53.177 53.050 0.118 0.000 0.896 310 N CB 0.650 39.271 38.487 0.224 0.000 1.093 310 N HN 0.159 nan 8.380 nan 0.000 0.480 311 K N 2.881 123.327 120.400 0.075 0.000 2.032 311 K HA -0.285 4.034 4.320 -0.002 0.000 0.209 311 K C 1.378 177.995 176.600 0.029 0.000 1.048 311 K CA 1.733 58.044 56.287 0.041 0.000 0.927 311 K CB 0.108 32.617 32.500 0.016 0.000 0.712 311 K HN 0.633 nan 8.250 nan 0.000 0.441 312 Q N 0.125 119.933 119.800 0.013 0.000 1.967 312 Q HA -0.107 4.232 4.340 -0.002 0.000 0.202 312 Q C 1.937 177.873 176.000 -0.108 0.000 0.985 312 Q CA 2.256 58.004 55.803 -0.091 0.000 0.839 312 Q CB -0.568 28.058 28.738 -0.187 0.000 0.906 312 Q HN 0.269 nan 8.270 nan 0.000 0.423 313 F N 0.779 120.707 119.950 -0.037 0.000 2.085 313 F HA -0.318 4.208 4.527 -0.002 0.000 0.299 313 F C 2.511 178.273 175.800 -0.064 0.000 1.096 313 F CA 1.806 59.779 58.000 -0.045 0.000 1.227 313 F CB -0.289 38.709 39.000 -0.003 0.000 0.983 313 F HN 0.059 nan 8.300 nan 0.000 0.482 314 R N 0.539 121.125 120.500 0.144 0.000 2.082 314 R HA -0.206 4.133 4.340 -0.002 0.000 0.234 314 R C 2.131 178.432 176.300 0.002 0.000 1.136 314 R CA 1.953 58.091 56.100 0.064 0.000 0.935 314 R CB -0.424 29.905 30.300 0.049 0.000 0.842 314 R HN 0.229 nan 8.270 nan 0.000 0.430 315 N N 0.411 119.093 118.700 -0.030 0.000 2.094 315 N HA -0.190 4.549 4.740 -0.002 0.000 0.191 315 N C 1.895 177.329 175.510 -0.125 0.000 1.023 315 N CA 1.576 54.589 53.050 -0.061 0.000 0.857 315 N CB -0.763 37.685 38.487 -0.065 0.000 1.013 315 N HN 0.331 nan 8.380 nan 0.000 0.426 316 C N 0.910 120.063 119.300 -0.244 0.000 2.432 316 C HA -0.014 4.445 4.460 -0.002 0.000 0.277 316 C C 2.821 177.676 174.990 -0.224 0.000 1.249 316 C CA 0.468 59.165 59.018 -0.535 0.000 1.725 316 C CB -0.943 26.292 27.740 -0.841 0.000 2.028 316 C HN 0.468 nan 8.230 nan 0.000 0.477 317 M N 0.152 119.713 119.600 -0.065 0.000 2.073 317 M HA -0.178 4.301 4.480 -0.002 0.000 0.258 317 M C 2.198 178.519 176.300 0.035 0.000 1.070 317 M CA 1.728 57.048 55.300 0.032 0.000 1.103 317 M CB -0.716 31.915 32.600 0.052 0.000 1.321 317 M HN 0.250 nan 8.290 nan 0.000 0.405 318 V N 0.059 119.982 119.914 0.014 0.000 2.282 318 V HA -0.309 3.810 4.120 -0.002 0.000 0.249 318 V C 2.372 178.488 176.094 0.037 0.000 1.057 318 V CA 2.451 64.764 62.300 0.022 0.000 1.032 318 V CB -1.067 30.763 31.823 0.011 0.000 0.645 318 V HN 0.532 nan 8.190 nan 0.000 0.447 319 T N -0.610 113.964 114.554 0.034 0.000 2.652 319 T HA -0.234 4.115 4.350 -0.002 0.000 0.267 319 T C 1.959 176.730 174.700 0.119 0.000 1.039 319 T CA 2.318 64.464 62.100 0.077 0.000 1.153 319 T CB -0.409 68.525 68.868 0.110 0.000 0.863 319 T HN 0.577 nan 8.240 nan 0.000 0.428 320 T N 2.380 117.036 114.554 0.170 0.000 2.652 320 T HA 0.008 4.357 4.350 -0.002 0.000 0.267 320 T C 1.976 176.747 174.700 0.117 0.000 1.039 320 T CA 1.004 63.224 62.100 0.199 0.000 1.153 320 T CB -0.527 68.512 68.868 0.285 0.000 0.863 320 T HN 0.249 nan 8.240 nan 0.000 0.428 321 L N 0.450 121.724 121.223 0.085 0.000 2.187 321 L HA -0.083 4.256 4.340 -0.002 0.000 0.213 321 L C 1.688 178.586 176.870 0.047 0.000 1.100 321 L CA 0.725 55.597 54.840 0.053 0.000 0.765 321 L CB -0.512 41.572 42.059 0.041 0.000 0.904 321 L HN 0.385 nan 8.230 nan 0.000 0.437 322 C N -1.416 117.915 119.300 0.051 0.000 2.492 322 C HA 0.271 4.730 4.460 -0.002 0.000 0.317 322 C C 1.820 176.838 174.990 0.046 0.000 1.347 322 C CA -0.876 58.167 59.018 0.042 0.000 1.759 322 C CB -1.729 26.032 27.740 0.035 0.000 2.127 322 C HN 0.811 nan 8.230 nan 0.000 0.579 323 C N 0.502 119.836 119.300 0.056 0.000 5.885 323 C HA -0.257 4.202 4.460 -0.002 0.000 0.328 323 C C 2.319 177.341 174.990 0.055 0.000 2.433 323 C CA 1.089 60.140 59.018 0.055 0.000 2.197 323 C CB -2.086 25.679 27.740 0.042 0.000 3.236 323 C HN 0.669 nan 8.230 nan 0.000 0.260 324 G N 2.164 110.990 108.800 0.043 0.000 2.519 324 G HA2 0.338 4.297 3.960 -0.002 0.000 0.161 324 G HA3 0.338 4.297 3.960 -0.002 0.000 0.161 324 G C 0.367 175.296 174.900 0.047 0.000 1.671 324 G CA 1.293 46.416 45.100 0.039 0.000 1.028 324 G HN 1.079 nan 8.290 nan 0.000 0.486 325 K N -0.901 119.523 120.400 0.039 0.000 2.750 325 K HA 0.385 4.704 4.320 -0.002 0.000 0.272 325 K C -0.091 176.527 176.600 0.031 0.000 0.975 325 K CA -0.724 55.587 56.287 0.040 0.000 1.410 325 K CB -0.062 32.458 32.500 0.032 0.000 3.286 325 K HN 0.361 nan 8.250 nan 0.000 1.039 326 N N 0.000 118.714 118.700 0.023 0.000 1.763 326 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 326 N CA 0.000 53.060 53.050 0.017 0.000 0.885 326 N CB 0.000 38.494 38.487 0.011 0.000 1.341 326 N HN 0.000 nan 8.380 nan 0.000 0.667