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 1xtg_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFVNKQFNYK DPVNGVDIAY IKIPNAGQMQ PVKAFKIHNK IWVIPERDTF DATA SEQUENCE TNPEEGDLNP PPEAKQVPVS YYDSTYLSTD NEKDNYLKGV TKLFERIYST DATA SEQUENCE DLGRMLLTSI VRGIPFWGGS TIDTELKVID TNCINVIQPD GSYRSEELNL DATA SEQUENCE VIIGPSADII QFECKSFGHE VLNLTRNGYG STQYIRFSPD FTFGFEESLE DATA SEQUENCE VDTNPLLGAG KFATDPAVTL AHQLIHAGHR LYGIAINPNR VFKVNTNAYY DATA SEQUENCE EMSGLEVSFE ELRTFGGHDA KFIDSLQENE FRLYYYNKFK DIASTLNKAK DATA SEQUENCE SIVGTTASLQ YMKNVFKEKY LLSEDTSGKF SVDKLKFDKL YKMLTEIYTE DATA SEQUENCE DNFVKFFKVL NRKTFLNFDK AVFKINIVPK VNYTIYDGFN LRNTNLAANF DATA SEQUENCE NGQNTEINNM NFTKLKNFTP LVPR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.045 177.300 -0.425 0.000 1.155 2 P CA 0.000 62.812 63.100 -0.481 0.000 0.800 2 P CB 0.000 31.262 31.700 -0.730 0.000 0.726 3 F N 1.614 120.994 119.950 -0.950 0.000 2.629 3 F HA 0.290 4.817 4.527 -0.000 0.000 0.377 3 F C -0.084 175.583 175.800 -0.222 0.000 1.101 3 F CA -0.183 57.412 58.000 -0.674 0.000 1.301 3 F CB 0.215 38.761 39.000 -0.756 0.000 1.062 3 F HN -0.067 nan 8.300 nan 0.000 0.583 4 V N 7.156 127.318 119.914 0.412 0.000 2.293 4 V HA 0.189 4.309 4.120 -0.000 0.000 0.275 4 V C 0.212 176.405 176.094 0.165 0.000 1.021 4 V CA -0.845 61.564 62.300 0.182 0.000 0.815 4 V CB 0.904 32.782 31.823 0.091 0.000 1.025 4 V HN 0.616 nan 8.190 nan 0.000 0.448 5 N N 3.954 122.601 118.700 -0.088 0.000 2.597 5 N HA 0.192 4.932 4.740 -0.000 0.000 0.269 5 N C -0.129 175.239 175.510 -0.237 0.000 1.204 5 N CA -0.055 52.854 53.050 -0.235 0.000 0.947 5 N CB 0.431 38.690 38.487 -0.380 0.000 1.258 5 N HN 0.507 nan 8.380 nan 0.000 0.508 6 K N 0.204 120.441 120.400 -0.273 0.000 2.498 6 K HA 0.243 4.563 4.320 -0.000 0.000 0.254 6 K C -1.030 175.276 176.600 -0.491 0.000 0.933 6 K CA -0.472 55.498 56.287 -0.527 0.000 0.806 6 K CB 1.591 33.471 32.500 -1.034 0.000 1.301 6 K HN -0.058 nan 8.250 nan 0.000 0.432 7 Q N 3.372 122.931 119.800 -0.403 0.000 2.571 7 Q HA 0.306 4.645 4.340 -0.000 0.000 0.222 7 Q C -0.922 174.977 176.000 -0.169 0.000 1.167 7 Q CA -0.367 55.315 55.803 -0.201 0.000 0.966 7 Q CB 0.185 28.861 28.738 -0.103 0.000 1.274 7 Q HN 0.261 nan 8.270 nan 0.000 0.552 8 F N 1.700 121.654 119.950 0.007 0.000 2.410 8 F HA 0.285 4.812 4.527 -0.000 0.000 0.348 8 F C 0.593 176.377 175.800 -0.027 0.000 1.106 8 F CA -0.745 57.260 58.000 0.009 0.000 1.163 8 F CB 0.836 39.820 39.000 -0.027 0.000 1.129 8 F HN 0.311 nan 8.300 nan 0.000 0.516 9 N N 2.701 121.557 118.700 0.260 0.000 2.314 9 N HA 0.053 4.793 4.740 -0.000 0.000 0.294 9 N C 0.527 176.142 175.510 0.175 0.000 1.029 9 N CA -0.579 52.565 53.050 0.157 0.000 0.845 9 N CB 1.391 39.962 38.487 0.140 0.000 1.321 9 N HN 0.600 nan 8.380 nan 0.000 0.481 10 Y N 3.270 123.563 120.300 -0.010 0.000 2.151 10 Y HA -0.292 4.258 4.550 -0.000 0.000 0.284 10 Y C 1.996 178.038 175.900 0.237 0.000 1.166 10 Y CA 2.154 60.294 58.100 0.066 0.000 1.163 10 Y CB 0.179 38.653 38.460 0.024 0.000 0.974 10 Y HN 0.516 nan 8.280 nan 0.000 0.511 11 K N 0.044 120.522 120.400 0.129 0.000 2.504 11 K HA -0.025 4.295 4.320 -0.000 0.000 0.195 11 K C -0.279 176.343 176.600 0.036 0.000 1.036 11 K CA 0.766 57.081 56.287 0.048 0.000 0.984 11 K CB -0.695 31.866 32.500 0.103 0.000 0.788 11 K HN 0.099 nan 8.250 nan 0.000 0.488 12 D N 3.052 123.511 120.400 0.098 0.000 2.533 12 D HA 0.045 4.685 4.640 -0.000 0.000 0.236 12 D C -2.240 174.071 176.300 0.018 0.000 1.137 12 D CA -1.286 52.776 54.000 0.104 0.000 0.867 12 D CB 0.311 41.245 40.800 0.223 0.000 1.170 12 D HN 0.137 nan 8.370 nan 0.000 0.474 13 P HA -0.019 nan 4.420 nan 0.000 0.269 13 P C -0.298 176.974 177.300 -0.047 0.000 1.209 13 P CA -0.467 62.626 63.100 -0.012 0.000 0.776 13 P CB 0.499 32.208 31.700 0.014 0.000 0.876 14 V N 0.134 120.003 119.914 -0.075 0.000 2.963 14 V HA 0.209 4.329 4.120 -0.000 0.000 0.306 14 V C 0.791 176.865 176.094 -0.033 0.000 1.077 14 V CA 0.160 62.395 62.300 -0.108 0.000 1.124 14 V CB 0.452 32.228 31.823 -0.079 0.000 0.987 14 V HN 0.719 nan 8.190 nan 0.000 0.487 15 N N 0.659 119.342 118.700 -0.028 0.000 2.143 15 N HA 0.311 5.051 4.740 -0.000 0.000 0.229 15 N C 1.097 176.619 175.510 0.020 0.000 1.294 15 N CA 0.311 53.364 53.050 0.005 0.000 0.883 15 N CB 0.751 39.246 38.487 0.014 0.000 1.148 15 N HN 1.633 nan 8.380 nan 0.000 0.511 16 G N -0.444 108.371 108.800 0.025 0.000 2.196 16 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.268 16 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.268 16 G C 0.565 175.518 174.900 0.088 0.000 0.975 16 G CA 1.011 46.145 45.100 0.056 0.000 0.648 16 G HN 0.285 nan 8.290 nan 0.000 0.538 17 V N 0.494 120.455 119.914 0.077 0.000 2.939 17 V HA 0.209 4.329 4.120 -0.000 0.000 0.228 17 V C 1.851 177.986 176.094 0.069 0.000 1.162 17 V CA 1.875 64.224 62.300 0.081 0.000 1.222 17 V CB 0.168 32.011 31.823 0.034 0.000 1.053 17 V HN 0.458 nan 8.190 nan 0.000 0.504 18 D N -0.799 119.592 120.400 -0.015 0.000 2.469 18 D HA 0.224 4.863 4.640 -0.000 0.000 0.213 18 D C 0.100 176.237 176.300 -0.271 0.000 1.135 18 D CA 0.189 54.077 54.000 -0.187 0.000 0.834 18 D CB 0.441 41.229 40.800 -0.019 0.000 1.009 18 D HN 0.431 nan 8.370 nan 0.000 0.507 19 I N 0.847 121.316 120.570 -0.169 0.000 2.529 19 I HA 0.675 4.845 4.170 -0.000 0.000 0.284 19 I C -0.905 175.046 176.117 -0.276 0.000 1.088 19 I CA -0.723 60.332 61.300 -0.409 0.000 1.062 19 I CB 1.861 39.657 38.000 -0.341 0.000 1.218 19 I HN 0.086 nan 8.210 nan 0.000 0.442 20 A N 4.559 127.195 122.820 -0.306 0.000 2.601 20 A HA 0.731 5.051 4.320 -0.000 0.000 0.291 20 A C -2.056 175.313 177.584 -0.357 0.000 1.075 20 A CA -0.514 51.385 52.037 -0.229 0.000 0.671 20 A CB 1.056 20.051 19.000 -0.009 0.000 1.277 20 A HN 0.449 nan 8.150 nan 0.000 0.417 21 Y N 0.623 120.840 120.300 -0.137 0.000 2.316 21 Y HA 0.565 5.115 4.550 -0.000 0.000 0.331 21 Y C 0.781 176.579 175.900 -0.169 0.000 1.083 21 Y CA 0.480 58.491 58.100 -0.148 0.000 1.206 21 Y CB 1.038 39.425 38.460 -0.122 0.000 1.195 21 Y HN 0.686 nan 8.280 nan 0.000 0.497 22 I N -0.397 120.120 120.570 -0.087 0.000 3.145 22 I HA 0.738 4.908 4.170 -0.000 0.000 0.313 22 I C -1.441 174.570 176.117 -0.177 0.000 1.122 22 I CA -1.326 59.864 61.300 -0.182 0.000 0.987 22 I CB 2.859 40.651 38.000 -0.348 0.000 1.236 22 I HN 0.351 nan 8.210 nan 0.000 0.453 23 K N 3.249 123.534 120.400 -0.191 0.000 2.464 23 K HA 0.563 4.883 4.320 -0.000 0.000 0.253 23 K C -1.172 175.326 176.600 -0.169 0.000 0.933 23 K CA -0.747 55.430 56.287 -0.184 0.000 0.801 23 K CB 2.960 35.341 32.500 -0.197 0.000 1.271 23 K HN 0.712 nan 8.250 nan 0.000 0.430 24 I N 0.412 120.890 120.570 -0.154 0.000 2.310 24 I HA 0.294 4.464 4.170 -0.000 0.000 0.287 24 I C -2.177 173.788 176.117 -0.253 0.000 1.073 24 I CA -2.577 58.619 61.300 -0.173 0.000 1.216 24 I CB 0.896 38.818 38.000 -0.129 0.000 1.415 24 I HN 0.252 nan 8.210 nan 0.000 0.480 25 P HA -0.238 nan 4.420 nan 0.000 0.219 25 P C 1.009 178.151 177.300 -0.263 0.000 1.151 25 P CA 1.725 64.704 63.100 -0.202 0.000 0.850 25 P CB -0.041 31.570 31.700 -0.150 0.000 0.784 26 N N 0.190 118.617 118.700 -0.456 0.000 2.080 26 N HA -0.095 4.645 4.740 -0.000 0.000 0.189 26 N C 0.998 176.231 175.510 -0.463 0.000 1.036 26 N CA 1.052 53.720 53.050 -0.637 0.000 0.846 26 N CB -1.005 36.580 38.487 -1.504 0.000 1.015 26 N HN 0.047 nan 8.380 nan 0.000 0.423 27 A N 1.622 124.156 122.820 -0.477 0.000 2.981 27 A HA 0.475 4.795 4.320 -0.000 0.000 0.280 27 A C 1.304 178.865 177.584 -0.039 0.000 1.797 27 A CA 0.268 52.272 52.037 -0.055 0.000 1.456 27 A CB -1.328 17.739 19.000 0.112 0.000 1.057 27 A HN 0.506 nan 8.150 nan 0.000 0.602 28 G N 1.229 110.007 108.800 -0.037 0.000 2.568 28 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.334 28 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.334 28 G C 0.208 175.075 174.900 -0.054 0.000 1.348 28 G CA 0.575 45.655 45.100 -0.033 0.000 0.949 28 G HN 0.797 nan 8.290 nan 0.000 0.532 29 Q N 0.346 120.123 119.800 -0.039 0.000 2.553 29 Q HA 0.352 4.691 4.340 -0.000 0.000 0.395 29 Q C 0.898 176.876 176.000 -0.037 0.000 0.971 29 Q CA -0.110 55.659 55.803 -0.056 0.000 1.090 29 Q CB 0.221 28.925 28.738 -0.057 0.000 1.328 29 Q HN 0.663 nan 8.270 nan 0.000 0.413 30 M N -0.958 118.633 119.600 -0.015 0.000 1.876 30 M HA 0.147 4.627 4.480 -0.000 0.000 0.216 30 M C 0.452 176.738 176.300 -0.023 0.000 1.334 30 M CA 0.069 55.384 55.300 0.025 0.000 0.951 30 M CB 0.011 32.677 32.600 0.109 0.000 1.271 30 M HN -0.077 nan 8.290 nan 0.000 0.414 31 Q N 1.616 121.418 119.800 0.002 0.000 2.293 31 Q HA 0.447 4.787 4.340 -0.000 0.000 0.251 31 Q C -2.432 173.502 176.000 -0.110 0.000 0.930 31 Q CA -1.701 54.079 55.803 -0.039 0.000 0.893 31 Q CB 0.655 29.402 28.738 0.014 0.000 1.215 31 Q HN 0.483 nan 8.270 nan 0.000 0.425 32 P HA 0.005 nan 4.420 nan 0.000 0.268 32 P C -1.012 176.277 177.300 -0.018 0.000 1.204 32 P CA -0.054 62.989 63.100 -0.096 0.000 0.768 32 P CB 0.573 32.221 31.700 -0.086 0.000 0.842 33 V N 0.346 120.221 119.914 -0.064 0.000 2.628 33 V HA 0.496 4.616 4.120 -0.000 0.000 0.306 33 V C 0.120 176.214 176.094 0.001 0.000 1.045 33 V CA -1.360 60.926 62.300 -0.024 0.000 0.905 33 V CB 1.762 33.390 31.823 -0.324 0.000 0.997 33 V HN 0.398 nan 8.190 nan 0.000 0.436 34 K N 2.483 122.846 120.400 -0.062 0.000 2.379 34 K HA 0.668 4.987 4.320 -0.000 0.000 0.284 34 K C -0.088 176.382 176.600 -0.216 0.000 1.044 34 K CA 0.377 56.357 56.287 -0.511 0.000 0.974 34 K CB 0.773 32.868 32.500 -0.676 0.000 0.962 34 K HN 1.176 nan 8.250 nan 0.000 0.474 35 A N 3.780 126.395 122.820 -0.341 0.000 2.485 35 A HA 0.785 5.105 4.320 -0.000 0.000 0.292 35 A C -1.626 175.760 177.584 -0.331 0.000 1.147 35 A CA -0.781 51.241 52.037 -0.026 0.000 0.750 35 A CB 0.803 19.901 19.000 0.163 0.000 1.331 35 A HN 0.571 nan 8.150 nan 0.000 0.419 36 F N 0.196 120.175 119.950 0.049 0.000 2.539 36 F HA 0.476 5.003 4.527 -0.000 0.000 0.318 36 F C 0.201 175.675 175.800 -0.543 0.000 1.135 36 F CA -0.556 57.194 58.000 -0.417 0.000 0.915 36 F CB 2.365 40.945 39.000 -0.700 0.000 1.176 36 F HN 0.538 nan 8.300 nan 0.000 0.440 37 K N 4.709 124.554 120.400 -0.925 0.000 2.250 37 K HA 0.362 4.682 4.320 -0.000 0.000 0.280 37 K C 0.892 177.259 176.600 -0.387 0.000 1.098 37 K CA -0.172 55.406 56.287 -1.181 0.000 0.916 37 K CB 0.313 31.781 32.500 -1.721 0.000 1.209 37 K HN 0.861 nan 8.250 nan 0.000 0.461 38 I N 0.350 120.787 120.570 -0.221 0.000 3.419 38 I HA 0.169 4.339 4.170 -0.000 0.000 0.286 38 I C 0.388 176.491 176.117 -0.024 0.000 1.268 38 I CA 0.042 61.344 61.300 0.003 0.000 1.414 38 I CB -0.035 37.915 38.000 -0.083 0.000 1.074 38 I HN 0.518 nan 8.210 nan 0.000 0.457 39 H N 1.043 119.967 119.070 -0.243 0.000 3.024 39 H HA 0.286 4.842 4.556 -0.000 0.000 0.324 39 H C -1.019 174.199 175.328 -0.182 0.000 1.347 39 H CA -0.768 55.161 56.048 -0.199 0.000 1.182 39 H CB 1.406 31.038 29.762 -0.217 0.000 1.889 39 H HN -0.004 nan 8.280 nan 0.000 0.528 40 N N 2.919 121.453 118.700 -0.277 0.000 2.357 40 N HA -0.040 4.700 4.740 -0.000 0.000 0.257 40 N C 0.527 176.081 175.510 0.073 0.000 1.250 40 N CA 0.728 53.721 53.050 -0.094 0.000 0.862 40 N CB 0.368 38.789 38.487 -0.111 0.000 1.066 40 N HN 0.515 nan 8.380 nan 0.000 0.468 41 K N -0.489 119.963 120.400 0.087 0.000 3.547 41 K HA -0.190 4.130 4.320 -0.000 0.000 0.309 41 K C -0.392 176.306 176.600 0.163 0.000 1.324 41 K CA 0.955 57.331 56.287 0.148 0.000 0.988 41 K CB -1.691 30.883 32.500 0.124 0.000 1.261 41 K HN 0.612 nan 8.250 nan 0.000 0.444 42 I N 0.128 120.749 120.570 0.085 0.000 2.439 42 I HA 0.353 4.523 4.170 -0.000 0.000 0.285 42 I C -0.393 175.706 176.117 -0.030 0.000 1.021 42 I CA -0.734 60.596 61.300 0.049 0.000 1.091 42 I CB 1.083 39.036 38.000 -0.079 0.000 1.242 42 I HN -0.086 nan 8.210 nan 0.000 0.439 43 W N 5.112 126.395 121.300 -0.028 0.000 2.719 43 W HA 0.704 5.364 4.660 -0.000 0.000 0.352 43 W C -0.783 175.759 176.519 0.039 0.000 1.085 43 W CA -0.707 56.636 57.345 -0.005 0.000 1.187 43 W CB 1.727 31.181 29.460 -0.010 0.000 1.417 43 W HN -0.020 nan 8.180 nan 0.000 0.557 44 V N 3.908 124.023 119.914 0.335 0.000 2.531 44 V HA 0.437 4.557 4.120 -0.000 0.000 0.301 44 V C -0.478 175.850 176.094 0.390 0.000 1.034 44 V CA -0.957 61.539 62.300 0.327 0.000 0.865 44 V CB 1.482 33.462 31.823 0.262 0.000 0.995 44 V HN 0.345 nan 8.190 nan 0.000 0.424 45 I N 7.101 127.877 120.570 0.342 0.000 2.405 45 I HA 0.322 4.492 4.170 -0.000 0.000 0.280 45 I C -2.083 174.140 176.117 0.177 0.000 1.027 45 I CA -1.718 59.750 61.300 0.280 0.000 1.161 45 I CB 2.274 40.411 38.000 0.229 0.000 1.300 45 I HN 0.438 nan 8.210 nan 0.000 0.463 46 P HA 0.137 nan 4.420 nan 0.000 0.226 46 P C -0.563 176.548 177.300 -0.315 0.000 1.783 46 P CA 0.265 63.178 63.100 -0.312 0.000 0.980 46 P CB 0.156 31.773 31.700 -0.138 0.000 1.967 47 E N 1.068 121.168 120.200 -0.166 0.000 2.367 47 E HA 0.349 4.699 4.350 -0.000 0.000 0.273 47 E C 0.109 176.682 176.600 -0.046 0.000 0.903 47 E CA -1.056 55.330 56.400 -0.023 0.000 0.764 47 E CB 1.872 31.761 29.700 0.315 0.000 1.252 47 E HN 0.117 nan 8.360 nan 0.000 0.446 48 R N 1.274 121.712 120.500 -0.103 0.000 2.537 48 R HA 0.055 4.395 4.340 -0.000 0.000 0.280 48 R C -0.110 176.077 176.300 -0.188 0.000 1.058 48 R CA -0.160 55.866 56.100 -0.124 0.000 1.057 48 R CB -0.038 30.180 30.300 -0.138 0.000 0.973 48 R HN 0.418 nan 8.270 nan 0.000 0.438 49 D N 1.697 122.021 120.400 -0.128 0.000 2.383 49 D HA 0.010 4.650 4.640 -0.000 0.000 0.245 49 D C 0.224 176.290 176.300 -0.389 0.000 1.263 49 D CA 0.129 54.004 54.000 -0.208 0.000 0.936 49 D CB 0.365 41.175 40.800 0.015 0.000 1.053 49 D HN 0.525 nan 8.370 nan 0.000 0.507 50 T N 0.307 114.333 114.554 -0.881 0.000 3.231 50 T HA 0.180 4.530 4.350 -0.000 0.000 0.292 50 T C 0.811 175.170 174.700 -0.569 0.000 1.001 50 T CA -0.411 61.320 62.100 -0.616 0.000 0.920 50 T CB -0.506 68.043 68.868 -0.532 0.000 1.140 50 T HN 0.165 nan 8.240 nan 0.000 0.525 51 F N 1.489 121.459 119.950 0.034 0.000 2.537 51 F HA 0.193 4.720 4.527 -0.000 0.000 0.277 51 F C 2.759 178.592 175.800 0.056 0.000 1.013 51 F CA 0.541 58.565 58.000 0.041 0.000 1.332 51 F CB -0.986 38.047 39.000 0.054 0.000 1.108 51 F HN 0.239 nan 8.300 nan 0.000 0.679 52 T N -1.468 113.209 114.554 0.206 0.000 2.833 52 T HA -0.181 4.168 4.350 -0.000 0.000 0.269 52 T C 0.706 175.421 174.700 0.026 0.000 1.054 52 T CA 1.254 63.411 62.100 0.095 0.000 1.135 52 T CB -0.621 68.182 68.868 -0.108 0.000 0.869 52 T HN 0.311 nan 8.240 nan 0.000 0.466 53 N N 0.816 119.518 118.700 0.004 0.000 2.549 53 N HA 0.308 5.048 4.740 -0.000 0.000 0.281 53 N C -2.679 172.827 175.510 -0.006 0.000 1.084 53 N CA -1.870 51.174 53.050 -0.010 0.000 0.862 53 N CB 2.090 40.551 38.487 -0.044 0.000 1.333 53 N HN -0.149 nan 8.380 nan 0.000 0.523 54 P HA -0.157 nan 4.420 nan 0.000 0.219 54 P C 0.854 178.147 177.300 -0.011 0.000 1.146 54 P CA 0.973 64.077 63.100 0.006 0.000 0.808 54 P CB 0.328 32.039 31.700 0.019 0.000 0.779 55 E N 0.707 120.900 120.200 -0.012 0.000 2.265 55 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 55 E C 0.307 176.893 176.600 -0.025 0.000 0.996 55 E CA 1.026 57.416 56.400 -0.016 0.000 0.832 55 E CB -0.592 29.099 29.700 -0.014 0.000 0.756 55 E HN 0.322 nan 8.360 nan 0.000 0.491 56 E N -0.995 119.184 120.200 -0.034 0.000 2.989 56 E HA 0.269 4.619 4.350 -0.000 0.000 0.224 56 E C 0.444 177.003 176.600 -0.069 0.000 1.175 56 E CA 0.094 56.468 56.400 -0.044 0.000 1.300 56 E CB 0.996 30.669 29.700 -0.044 0.000 1.422 56 E HN 0.292 nan 8.360 nan 0.000 0.439 57 G N 1.721 110.485 108.800 -0.059 0.000 2.545 57 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.212 57 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.212 57 G C 0.505 175.363 174.900 -0.070 0.000 1.144 57 G CA -0.014 45.041 45.100 -0.074 0.000 0.813 57 G HN 0.434 nan 8.290 nan 0.000 0.531 58 D N -0.465 119.905 120.400 -0.050 0.000 2.344 58 D HA 0.334 4.974 4.640 -0.000 0.000 0.244 58 D C 0.673 176.950 176.300 -0.039 0.000 1.134 58 D CA -0.486 53.489 54.000 -0.043 0.000 0.930 58 D CB 1.286 42.064 40.800 -0.037 0.000 1.175 58 D HN 0.071 nan 8.370 nan 0.000 0.437 59 L N 0.300 121.504 121.223 -0.032 0.000 3.014 59 L HA 0.264 4.603 4.340 -0.000 0.000 0.263 59 L C 0.223 177.097 176.870 0.007 0.000 1.207 59 L CA -0.466 54.365 54.840 -0.015 0.000 1.017 59 L CB -0.388 41.654 42.059 -0.028 0.000 1.360 59 L HN 0.363 nan 8.230 nan 0.000 0.560 60 N N 1.338 120.021 118.700 -0.028 0.000 2.482 60 N HA 0.357 5.097 4.740 -0.000 0.000 0.279 60 N C -2.436 172.944 175.510 -0.217 0.000 1.182 60 N CA -1.304 51.693 53.050 -0.088 0.000 0.969 60 N CB 1.068 39.503 38.487 -0.087 0.000 1.201 60 N HN -0.149 nan 8.380 nan 0.000 0.523 61 P HA 0.078 nan 4.420 nan 0.000 0.265 61 P C -2.353 174.681 177.300 -0.442 0.000 1.193 61 P CA -0.548 61.966 63.100 -0.977 0.000 0.765 61 P CB -0.387 30.780 31.700 -0.889 0.000 0.823 62 P HA 0.157 nan 4.420 nan 0.000 0.272 62 P C -1.930 175.291 177.300 -0.133 0.000 1.230 62 P CA -1.324 61.681 63.100 -0.158 0.000 0.788 62 P CB -0.394 31.256 31.700 -0.084 0.000 0.949 63 P HA -0.102 nan 4.420 nan 0.000 0.215 63 P C 0.089 177.355 177.300 -0.057 0.000 1.153 63 P CA 1.624 64.685 63.100 -0.065 0.000 0.853 63 P CB 0.101 31.773 31.700 -0.047 0.000 0.788 64 E N -0.038 120.133 120.200 -0.049 0.000 2.073 64 E HA 0.426 4.776 4.350 -0.000 0.000 0.269 64 E C -0.195 176.383 176.600 -0.036 0.000 0.917 64 E CA -0.650 55.728 56.400 -0.037 0.000 0.757 64 E CB 0.902 30.587 29.700 -0.026 0.000 1.111 64 E HN 0.036 nan 8.360 nan 0.000 0.410 65 A N 4.343 127.142 122.820 -0.035 0.000 2.565 65 A HA -0.016 4.304 4.320 -0.000 0.000 0.237 65 A C 0.459 178.045 177.584 0.004 0.000 1.053 65 A CA 0.093 52.120 52.037 -0.018 0.000 0.755 65 A CB 0.083 19.083 19.000 -0.000 0.000 0.980 65 A HN 0.418 nan 8.150 nan 0.000 0.506 66 K N 2.310 122.731 120.400 0.035 0.000 2.448 66 K HA 0.061 4.381 4.320 -0.000 0.000 0.278 66 K C -0.229 176.367 176.600 -0.007 0.000 1.009 66 K CA -0.084 56.218 56.287 0.024 0.000 0.995 66 K CB 0.475 33.005 32.500 0.051 0.000 0.917 66 K HN 0.614 nan 8.250 nan 0.000 0.481 67 Q N 2.487 122.264 119.800 -0.038 0.000 3.184 67 Q HA 0.090 4.429 4.340 -0.000 0.000 0.288 67 Q C -0.065 175.854 176.000 -0.136 0.000 1.412 67 Q CA -0.059 55.690 55.803 -0.090 0.000 0.991 67 Q CB -0.526 28.160 28.738 -0.087 0.000 1.688 67 Q HN 0.433 nan 8.270 nan 0.000 0.554 68 V N -2.455 117.387 119.914 -0.121 0.000 2.914 68 V HA 0.490 4.610 4.120 -0.000 0.000 0.314 68 V C -2.278 173.714 176.094 -0.170 0.000 1.084 68 V CA -2.412 59.808 62.300 -0.133 0.000 0.963 68 V CB 1.861 33.659 31.823 -0.041 0.000 1.025 68 V HN 0.009 nan 8.190 nan 0.000 0.432 69 P HA -0.049 nan 4.420 nan 0.000 0.216 69 P C 0.088 177.408 177.300 0.033 0.000 1.153 69 P CA 1.382 64.422 63.100 -0.099 0.000 0.858 69 P CB 0.081 31.822 31.700 0.068 0.000 0.789 70 V N -1.875 118.084 119.914 0.074 0.000 2.808 70 V HA 0.513 4.633 4.120 -0.000 0.000 0.308 70 V C -0.435 175.718 176.094 0.099 0.000 1.099 70 V CA -0.648 61.722 62.300 0.117 0.000 0.920 70 V CB 2.129 34.063 31.823 0.185 0.000 1.014 70 V HN 0.056 nan 8.190 nan 0.000 0.425 71 S N 3.146 118.913 115.700 0.112 0.000 2.579 71 S HA 0.875 5.345 4.470 -0.000 0.000 0.272 71 S C -1.612 173.037 174.600 0.080 0.000 1.141 71 S CA -0.801 57.415 58.200 0.026 0.000 0.843 71 S CB 2.475 65.731 63.200 0.093 0.000 1.122 71 S HN 1.054 nan 8.310 nan 0.000 0.468 72 Y N 0.661 120.698 120.300 -0.438 0.000 2.479 72 Y HA 0.671 5.221 4.550 -0.000 0.000 0.338 72 Y C -2.376 172.965 175.900 -0.931 0.000 1.055 72 Y CA -0.938 56.873 58.100 -0.481 0.000 1.023 72 Y CB 1.356 39.584 38.460 -0.386 0.000 1.287 72 Y HN 0.846 nan 8.280 nan 0.000 0.447 73 Y N 3.423 122.708 120.300 -1.690 0.000 2.499 73 Y HA 0.571 5.121 4.550 -0.000 0.000 0.347 73 Y C -0.913 174.343 175.900 -1.074 0.000 0.987 73 Y CA -1.135 56.239 58.100 -1.210 0.000 1.044 73 Y CB 2.218 40.021 38.460 -1.095 0.000 1.245 73 Y HN 0.556 nan 8.280 nan 0.000 0.461 74 D N -0.054 120.103 120.400 -0.404 0.000 2.229 74 D HA 0.038 4.678 4.640 -0.000 0.000 0.209 74 D C 0.156 176.448 176.300 -0.014 0.000 1.295 74 D CA -0.000 53.899 54.000 -0.167 0.000 0.913 74 D CB 0.467 41.218 40.800 -0.081 0.000 1.581 74 D HN 0.445 nan 8.370 nan 0.000 0.502 75 S N 0.984 116.679 115.700 -0.008 0.000 2.493 75 S HA -0.176 4.294 4.470 -0.000 0.000 0.243 75 S C 1.647 176.269 174.600 0.037 0.000 0.991 75 S CA 1.646 59.852 58.200 0.010 0.000 0.957 75 S CB -0.507 62.691 63.200 -0.003 0.000 0.756 75 S HN 0.551 nan 8.310 nan 0.000 0.521 76 T N -2.712 111.886 114.554 0.073 0.000 3.057 76 T HA 0.138 4.488 4.350 -0.000 0.000 0.254 76 T C 0.478 175.253 174.700 0.125 0.000 1.094 76 T CA -0.414 61.736 62.100 0.082 0.000 1.088 76 T CB -0.715 68.207 68.868 0.090 0.000 0.934 76 T HN 0.430 nan 8.240 nan 0.000 0.497 77 Y N 2.955 123.294 120.300 0.066 0.000 2.620 77 Y HA 0.297 4.847 4.550 -0.000 0.000 0.330 77 Y C 0.846 176.783 175.900 0.063 0.000 1.186 77 Y CA -1.638 56.530 58.100 0.112 0.000 1.467 77 Y CB -0.135 38.441 38.460 0.193 0.000 1.262 77 Y HN 0.259 nan 8.280 nan 0.000 0.550 78 L N 4.391 125.249 121.223 -0.607 0.000 3.938 78 L HA -0.299 4.041 4.340 -0.000 0.000 0.405 78 L C 0.740 177.427 176.870 -0.304 0.000 1.202 78 L CA 0.994 55.451 54.840 -0.639 0.000 0.920 78 L CB -1.628 39.861 42.059 -0.948 0.000 2.054 78 L HN 0.849 nan 8.230 nan 0.000 0.815 79 S N -3.592 112.014 115.700 -0.158 0.000 2.540 79 S HA 0.149 4.619 4.470 -0.000 0.000 0.222 79 S C 0.710 175.280 174.600 -0.050 0.000 1.008 79 S CA 0.340 58.492 58.200 -0.080 0.000 0.939 79 S CB 0.648 63.831 63.200 -0.028 0.000 0.865 79 S HN 0.551 nan 8.310 nan 0.000 0.499 80 T N -0.709 113.806 114.554 -0.064 0.000 2.940 80 T HA 0.494 4.843 4.350 -0.000 0.000 0.288 80 T C 0.035 174.687 174.700 -0.081 0.000 1.033 80 T CA -0.577 61.505 62.100 -0.032 0.000 1.033 80 T CB 1.376 70.243 68.868 -0.001 0.000 1.079 80 T HN -0.189 nan 8.240 nan 0.000 0.496 81 D N 0.824 121.216 120.400 -0.014 0.000 2.144 81 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 81 D C 1.802 178.073 176.300 -0.047 0.000 0.984 81 D CA 1.018 55.015 54.000 -0.005 0.000 0.834 81 D CB -0.139 40.781 40.800 0.199 0.000 0.955 81 D HN 0.504 nan 8.370 nan 0.000 0.465 82 N N 0.894 119.593 118.700 -0.002 0.000 2.166 82 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 82 N C 1.661 177.156 175.510 -0.024 0.000 1.019 82 N CA 0.668 53.722 53.050 0.007 0.000 0.856 82 N CB -0.089 38.413 38.487 0.024 0.000 0.993 82 N HN 0.435 nan 8.380 nan 0.000 0.426 83 E N 0.981 121.152 120.200 -0.049 0.000 2.047 83 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 83 E C 1.771 178.314 176.600 -0.094 0.000 0.987 83 E CA 0.857 57.235 56.400 -0.038 0.000 0.799 83 E CB 0.058 29.727 29.700 -0.052 0.000 0.752 83 E HN 0.337 nan 8.360 nan 0.000 0.449 84 K N 0.665 120.904 120.400 -0.269 0.000 2.147 84 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 84 K C 1.831 178.263 176.600 -0.279 0.000 1.049 84 K CA 1.501 57.520 56.287 -0.447 0.000 0.936 84 K CB -0.087 31.771 32.500 -1.070 0.000 0.722 84 K HN 0.063 nan 8.250 nan 0.000 0.446 85 D N 0.906 121.200 120.400 -0.176 0.000 2.123 85 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 85 D C 1.738 178.042 176.300 0.006 0.000 0.976 85 D CA 0.964 54.956 54.000 -0.014 0.000 0.831 85 D CB -0.045 40.791 40.800 0.060 0.000 0.974 85 D HN 0.109 nan 8.370 nan 0.000 0.469 86 N N -1.240 117.467 118.700 0.013 0.000 2.244 86 N HA -0.214 4.526 4.740 -0.000 0.000 0.183 86 N C 1.750 177.288 175.510 0.046 0.000 1.016 86 N CA 0.628 53.691 53.050 0.023 0.000 0.866 86 N CB -0.127 38.373 38.487 0.022 0.000 0.980 86 N HN 0.286 nan 8.380 nan 0.000 0.430 87 Y N 1.469 121.739 120.300 -0.049 0.000 2.163 87 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 87 Y C 2.303 178.195 175.900 -0.014 0.000 1.136 87 Y CA 1.089 59.179 58.100 -0.017 0.000 1.147 87 Y CB -0.613 37.827 38.460 -0.033 0.000 0.987 87 Y HN 0.026 nan 8.280 nan 0.000 0.509 88 L N 1.071 122.402 121.223 0.180 0.000 2.042 88 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 88 L C 2.142 179.004 176.870 -0.013 0.000 1.076 88 L CA 1.992 56.863 54.840 0.052 0.000 0.749 88 L CB -0.722 41.255 42.059 -0.136 0.000 0.893 88 L HN 0.156 nan 8.230 nan 0.000 0.432 89 K N -0.964 119.428 120.400 -0.014 0.000 2.148 89 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 89 K C 1.975 178.549 176.600 -0.043 0.000 1.050 89 K CA 0.979 57.259 56.287 -0.012 0.000 0.942 89 K CB -0.514 31.983 32.500 -0.006 0.000 0.724 89 K HN 0.552 nan 8.250 nan 0.000 0.446 90 G N 0.807 109.552 108.800 -0.090 0.000 2.394 90 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.214 90 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.214 90 G C 1.546 176.371 174.900 -0.125 0.000 1.176 90 G CA 0.389 45.404 45.100 -0.143 0.000 0.786 90 G HN 0.066 nan 8.290 nan 0.000 0.533 91 V N 1.089 120.913 119.914 -0.150 0.000 2.407 91 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 91 V C 3.160 179.341 176.094 0.146 0.000 1.055 91 V CA 2.318 64.602 62.300 -0.028 0.000 1.049 91 V CB -0.772 31.020 31.823 -0.051 0.000 0.662 91 V HN 0.377 nan 8.190 nan 0.000 0.455 92 T N -0.638 113.975 114.554 0.099 0.000 2.746 92 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 92 T C 1.970 176.725 174.700 0.091 0.000 1.039 92 T CA 1.804 63.978 62.100 0.124 0.000 1.142 92 T CB -0.182 68.729 68.868 0.071 0.000 0.866 92 T HN 0.431 nan 8.240 nan 0.000 0.444 93 K N 0.619 121.032 120.400 0.022 0.000 2.097 93 K HA 0.017 4.337 4.320 -0.000 0.000 0.206 93 K C 2.157 178.747 176.600 -0.016 0.000 1.049 93 K CA 0.970 57.253 56.287 -0.008 0.000 0.933 93 K CB -0.222 32.259 32.500 -0.031 0.000 0.717 93 K HN 0.290 nan 8.250 nan 0.000 0.442 94 L N -0.306 120.888 121.223 -0.048 0.000 2.109 94 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 94 L C 2.140 178.922 176.870 -0.148 0.000 1.086 94 L CA 0.873 55.639 54.840 -0.123 0.000 0.760 94 L CB -0.374 41.568 42.059 -0.196 0.000 0.910 94 L HN 0.133 nan 8.230 nan 0.000 0.437 95 F N 0.644 120.524 119.950 -0.118 0.000 2.171 95 F HA -0.194 4.333 4.527 -0.000 0.000 0.300 95 F C 2.689 178.439 175.800 -0.083 0.000 1.090 95 F CA 1.273 59.205 58.000 -0.112 0.000 1.293 95 F CB -0.140 38.790 39.000 -0.117 0.000 1.013 95 F HN 0.057 nan 8.300 nan 0.000 0.486 96 E N -0.143 120.097 120.200 0.068 0.000 2.106 96 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 96 E C 2.252 178.824 176.600 -0.046 0.000 0.984 96 E CA 0.836 57.206 56.400 -0.050 0.000 0.806 96 E CB -0.498 29.107 29.700 -0.158 0.000 0.750 96 E HN 0.378 nan 8.360 nan 0.000 0.458 97 R N 0.763 121.224 120.500 -0.064 0.000 2.081 97 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 97 R C 2.439 178.808 176.300 0.115 0.000 1.131 97 R CA 1.028 57.076 56.100 -0.088 0.000 0.960 97 R CB -0.256 29.955 30.300 -0.147 0.000 0.856 97 R HN 0.103 nan 8.270 nan 0.000 0.436 98 I N -0.317 120.330 120.570 0.130 0.000 2.226 98 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 98 I C 1.872 178.112 176.117 0.205 0.000 1.100 98 I CA 1.119 62.568 61.300 0.248 0.000 1.374 98 I CB -0.268 37.728 38.000 -0.007 0.000 1.057 98 I HN 0.261 nan 8.210 nan 0.000 0.413 99 Y N 1.505 121.812 120.300 0.012 0.000 2.574 99 Y HA -0.188 4.362 4.550 -0.000 0.000 0.294 99 Y C 2.616 178.497 175.900 -0.031 0.000 1.142 99 Y CA 1.006 59.098 58.100 -0.013 0.000 1.314 99 Y CB -0.222 38.211 38.460 -0.044 0.000 0.991 99 Y HN 0.223 nan 8.280 nan 0.000 0.555 100 S N -1.481 114.200 115.700 -0.032 0.000 2.561 100 S HA 0.021 4.491 4.470 -0.000 0.000 0.225 100 S C 0.811 175.412 174.600 0.001 0.000 0.977 100 S CA 0.314 58.432 58.200 -0.137 0.000 0.926 100 S CB -0.874 62.061 63.200 -0.442 0.000 0.769 100 S HN 0.420 nan 8.310 nan 0.000 0.533 101 T N -2.302 112.246 114.554 -0.010 0.000 2.916 101 T HA 0.460 4.810 4.350 -0.000 0.000 0.292 101 T C -0.054 174.583 174.700 -0.104 0.000 1.055 101 T CA -0.714 61.398 62.100 0.020 0.000 1.009 101 T CB 1.569 70.471 68.868 0.057 0.000 1.118 101 T HN -0.147 nan 8.240 nan 0.000 0.497 102 D N 0.175 120.548 120.400 -0.046 0.000 2.144 102 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 102 D C 1.921 178.058 176.300 -0.271 0.000 0.984 102 D CA 0.878 54.816 54.000 -0.104 0.000 0.834 102 D CB -0.076 40.736 40.800 0.020 0.000 0.955 102 D HN 0.386 nan 8.370 nan 0.000 0.465 103 L N 1.048 121.880 121.223 -0.651 0.000 2.012 103 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 103 L C 2.264 178.826 176.870 -0.514 0.000 1.073 103 L CA 2.191 56.499 54.840 -0.887 0.000 0.748 103 L CB -0.970 39.936 42.059 -1.921 0.000 0.891 103 L HN 0.040 nan 8.230 nan 0.000 0.431 104 G N -1.168 107.451 108.800 -0.302 0.000 2.402 104 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 104 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 104 G C 1.758 176.644 174.900 -0.022 0.000 1.162 104 G CA 0.609 45.743 45.100 0.057 0.000 0.777 104 G HN 0.357 nan 8.290 nan 0.000 0.539 105 R N -1.089 119.358 120.500 -0.087 0.000 2.081 105 R HA -0.012 4.328 4.340 -0.000 0.000 0.235 105 R C 2.518 178.813 176.300 -0.009 0.000 1.131 105 R CA 1.463 57.531 56.100 -0.053 0.000 0.960 105 R CB -0.310 29.854 30.300 -0.227 0.000 0.856 105 R HN 0.301 nan 8.270 nan 0.000 0.436 106 M N 0.378 119.945 119.600 -0.054 0.000 2.132 106 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 106 M C 1.982 178.245 176.300 -0.062 0.000 1.065 106 M CA 1.274 56.583 55.300 0.015 0.000 1.122 106 M CB -0.392 32.263 32.600 0.091 0.000 1.365 106 M HN 0.098 nan 8.290 nan 0.000 0.411 107 L N -0.263 120.731 121.223 -0.381 0.000 2.012 107 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 107 L C 2.005 178.725 176.870 -0.249 0.000 1.073 107 L CA 1.928 56.330 54.840 -0.730 0.000 0.748 107 L CB -0.875 40.761 42.059 -0.705 0.000 0.891 107 L HN 0.362 nan 8.230 nan 0.000 0.431 108 L N -1.059 120.105 121.223 -0.098 0.000 2.083 108 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 108 L C 2.329 179.211 176.870 0.020 0.000 1.083 108 L CA 1.704 56.539 54.840 -0.009 0.000 0.752 108 L CB -1.004 41.087 42.059 0.054 0.000 0.899 108 L HN 0.300 nan 8.230 nan 0.000 0.433 109 T N -1.340 113.245 114.554 0.050 0.000 2.821 109 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 109 T C 2.165 176.933 174.700 0.114 0.000 1.046 109 T CA 1.472 63.627 62.100 0.092 0.000 1.139 109 T CB -0.038 68.892 68.868 0.104 0.000 0.871 109 T HN 0.237 nan 8.240 nan 0.000 0.454 110 S N 1.022 116.795 115.700 0.120 0.000 2.382 110 S HA 0.028 4.498 4.470 -0.000 0.000 0.228 110 S C 2.012 176.781 174.600 0.283 0.000 1.027 110 S CA 0.789 59.118 58.200 0.214 0.000 0.991 110 S CB -0.358 62.977 63.200 0.224 0.000 0.823 110 S HN 0.410 nan 8.310 nan 0.000 0.469 111 I N 0.985 121.654 120.570 0.166 0.000 2.252 111 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 111 I C 2.049 178.240 176.117 0.123 0.000 1.102 111 I CA 0.906 62.300 61.300 0.156 0.000 1.385 111 I CB -0.307 37.741 38.000 0.079 0.000 1.064 111 I HN 0.144 nan 8.210 nan 0.000 0.414 112 V N 0.642 120.618 119.914 0.103 0.000 2.515 112 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 112 V C 2.369 178.508 176.094 0.075 0.000 1.058 112 V CA 1.638 63.998 62.300 0.100 0.000 1.064 112 V CB -0.772 31.130 31.823 0.131 0.000 0.675 112 V HN 0.373 nan 8.190 nan 0.000 0.461 113 R N 0.359 120.912 120.500 0.087 0.000 2.193 113 R HA 0.050 4.390 4.340 -0.000 0.000 0.213 113 R C 1.816 178.079 176.300 -0.062 0.000 1.055 113 R CA 0.730 56.854 56.100 0.040 0.000 0.995 113 R CB -0.309 30.056 30.300 0.107 0.000 0.893 113 R HN 0.526 nan 8.270 nan 0.000 0.459 114 G N 1.745 110.503 108.800 -0.070 0.000 3.263 114 G HA2 0.074 4.034 3.960 -0.000 0.000 0.246 114 G HA3 0.074 4.034 3.960 -0.000 0.000 0.246 114 G C 0.152 174.931 174.900 -0.202 0.000 0.982 114 G CA -0.292 44.565 45.100 -0.404 0.000 1.897 114 G HN 0.130 nan 8.290 nan 0.000 0.624 115 I N 1.151 121.659 120.570 -0.103 0.000 2.668 115 I HA 0.056 4.226 4.170 -0.000 0.000 0.285 115 I C -1.814 174.445 176.117 0.237 0.000 1.168 115 I CA -1.491 59.853 61.300 0.074 0.000 1.424 115 I CB 0.958 38.982 38.000 0.040 0.000 1.377 115 I HN 0.056 nan 8.210 nan 0.000 0.560 116 P HA -0.089 nan 4.420 nan 0.000 0.264 116 P C -0.318 177.216 177.300 0.390 0.000 1.193 116 P CA -0.042 63.227 63.100 0.282 0.000 0.763 116 P CB 0.260 32.102 31.700 0.235 0.000 0.810 117 F N 3.636 123.594 119.950 0.013 0.000 2.595 117 F HA 0.088 4.615 4.527 -0.000 0.000 0.359 117 F C -0.053 175.619 175.800 -0.214 0.000 1.147 117 F CA -0.144 57.559 58.000 -0.496 0.000 1.341 117 F CB 0.215 38.732 39.000 -0.804 0.000 1.104 117 F HN 0.347 nan 8.300 nan 0.000 0.603 118 W N 5.494 125.877 121.300 -1.528 0.000 1.864 118 W HA 0.427 5.087 4.660 -0.000 0.000 0.425 118 W C 0.597 176.403 176.519 -1.188 0.000 0.791 118 W CA -0.814 55.980 57.345 -0.919 0.000 1.650 118 W CB 0.676 29.859 29.460 -0.461 0.000 1.791 118 W HN 0.655 nan 8.180 nan 0.000 0.266 119 G N 0.348 108.755 108.800 -0.656 0.000 4.637 119 G HA2 0.313 4.273 3.960 -0.000 0.000 0.294 119 G HA3 0.313 4.273 3.960 -0.000 0.000 0.294 119 G C 0.804 175.678 174.900 -0.044 0.000 1.215 119 G CA -0.253 44.681 45.100 -0.277 0.000 0.943 119 G HN 0.439 nan 8.290 nan 0.000 0.572 120 G N 0.015 108.745 108.800 -0.117 0.000 3.434 120 G HA2 0.336 4.296 3.960 -0.000 0.000 0.258 120 G HA3 0.336 4.296 3.960 -0.000 0.000 0.258 120 G C 0.499 175.401 174.900 0.005 0.000 1.128 120 G CA 0.234 45.317 45.100 -0.028 0.000 0.792 120 G HN 0.497 nan 8.290 nan 0.000 0.539 121 S N -0.430 115.271 115.700 0.001 0.000 2.617 121 S HA 0.401 4.870 4.470 -0.000 0.000 0.283 121 S C 1.770 176.400 174.600 0.050 0.000 1.189 121 S CA 0.276 58.489 58.200 0.021 0.000 1.036 121 S CB 1.307 64.518 63.200 0.018 0.000 1.014 121 S HN 0.258 nan 8.310 nan 0.000 0.522 122 T N 1.555 116.136 114.554 0.046 0.000 3.088 122 T HA 0.273 4.623 4.350 -0.000 0.000 0.259 122 T C 0.624 175.351 174.700 0.045 0.000 1.122 122 T CA 0.353 62.483 62.100 0.051 0.000 1.095 122 T CB -0.505 68.388 68.868 0.041 0.000 0.930 122 T HN 0.552 nan 8.240 nan 0.000 0.508 123 I N 4.210 124.805 120.570 0.042 0.000 2.287 123 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 123 I C 1.324 177.471 176.117 0.050 0.000 1.069 123 I CA -0.666 60.658 61.300 0.041 0.000 1.237 123 I CB 1.060 39.082 38.000 0.037 0.000 1.418 123 I HN 0.173 nan 8.210 nan 0.000 0.481 124 D N 3.727 124.159 120.400 0.052 0.000 2.280 124 D HA -0.255 4.385 4.640 -0.000 0.000 0.206 124 D C 1.359 177.698 176.300 0.065 0.000 0.988 124 D CA 1.964 56.002 54.000 0.062 0.000 0.886 124 D CB -0.143 40.690 40.800 0.054 0.000 0.914 124 D HN 0.598 nan 8.370 nan 0.000 0.473 125 T N -3.152 111.434 114.554 0.054 0.000 3.122 125 T HA 0.125 4.475 4.350 -0.000 0.000 0.250 125 T C 0.507 175.243 174.700 0.061 0.000 1.067 125 T CA -0.526 61.607 62.100 0.055 0.000 0.966 125 T CB 0.231 69.124 68.868 0.042 0.000 1.002 125 T HN 0.226 nan 8.240 nan 0.000 0.542 126 E N 1.315 121.552 120.200 0.062 0.000 2.158 126 E HA 0.443 4.793 4.350 -0.000 0.000 0.271 126 E C -0.952 175.693 176.600 0.074 0.000 0.911 126 E CA -0.776 55.664 56.400 0.067 0.000 0.767 126 E CB 1.099 30.833 29.700 0.056 0.000 1.120 126 E HN 0.360 nan 8.360 nan 0.000 0.405 127 L N 4.668 125.956 121.223 0.109 0.000 2.290 127 L HA 0.407 4.746 4.340 -0.000 0.000 0.284 127 L C 0.128 177.150 176.870 0.253 0.000 1.078 127 L CA -0.049 54.878 54.840 0.144 0.000 0.815 127 L CB 0.744 42.913 42.059 0.183 0.000 1.162 127 L HN 0.444 nan 8.230 nan 0.000 0.435 128 K N 2.510 122.967 120.400 0.095 0.000 2.498 128 K HA 0.426 4.746 4.320 -0.000 0.000 0.254 128 K C -1.205 175.012 176.600 -0.639 0.000 0.933 128 K CA -0.663 55.530 56.287 -0.156 0.000 0.806 128 K CB 2.891 35.318 32.500 -0.121 0.000 1.301 128 K HN 0.270 nan 8.250 nan 0.000 0.432 129 V N 4.520 123.622 119.914 -1.353 0.000 3.096 129 V HA 0.268 4.388 4.120 -0.000 0.000 0.306 129 V C -0.166 175.573 176.094 -0.593 0.000 1.088 129 V CA -0.054 61.378 62.300 -1.447 0.000 1.129 129 V CB 0.679 31.685 31.823 -1.361 0.000 1.014 129 V HN 0.631 nan 8.190 nan 0.000 0.486 130 I N 4.341 124.683 120.570 -0.381 0.000 2.328 130 I HA 0.281 4.451 4.170 -0.000 0.000 0.287 130 I C 0.628 176.690 176.117 -0.090 0.000 1.012 130 I CA -0.540 60.684 61.300 -0.127 0.000 1.195 130 I CB 1.316 39.320 38.000 0.007 0.000 1.350 130 I HN 0.628 nan 8.210 nan 0.000 0.464 131 D N 2.634 122.985 120.400 -0.081 0.000 2.239 131 D HA -0.186 4.454 4.640 -0.000 0.000 0.202 131 D C 1.869 178.139 176.300 -0.051 0.000 0.993 131 D CA 1.551 55.507 54.000 -0.073 0.000 0.874 131 D CB 0.066 40.823 40.800 -0.072 0.000 0.922 131 D HN 0.453 nan 8.370 nan 0.000 0.464 132 T N -0.534 114.017 114.554 -0.006 0.000 3.098 132 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 132 T C 0.753 175.524 174.700 0.119 0.000 1.145 132 T CA 0.562 62.676 62.100 0.024 0.000 1.092 132 T CB -0.300 68.648 68.868 0.134 0.000 0.908 132 T HN 0.232 nan 8.240 nan 0.000 0.526 133 N N -0.277 118.479 118.700 0.094 0.000 2.273 133 N HA 0.252 4.992 4.740 -0.000 0.000 0.231 133 N C -0.772 174.796 175.510 0.096 0.000 1.134 133 N CA -0.516 52.615 53.050 0.136 0.000 0.856 133 N CB 0.514 39.080 38.487 0.132 0.000 1.068 133 N HN 0.250 nan 8.380 nan 0.000 0.510 134 C N 0.332 119.662 119.300 0.051 0.000 3.213 134 C HA 0.704 5.164 4.460 -0.000 0.000 0.319 134 C C -0.421 174.557 174.990 -0.020 0.000 1.386 134 C CA -1.194 57.836 59.018 0.019 0.000 1.494 134 C CB 1.064 28.803 27.740 -0.002 0.000 1.905 134 C HN 0.277 nan 8.230 nan 0.000 0.456 135 I N -0.584 119.944 120.570 -0.070 0.000 2.969 135 I HA 0.615 4.785 4.170 -0.000 0.000 0.307 135 I C -1.434 174.618 176.117 -0.109 0.000 1.149 135 I CA -0.495 60.726 61.300 -0.132 0.000 1.008 135 I CB 1.873 39.709 38.000 -0.273 0.000 1.232 135 I HN 0.429 nan 8.210 nan 0.000 0.435 136 N N 2.762 121.403 118.700 -0.099 0.000 2.419 136 N HA 0.467 5.207 4.740 -0.000 0.000 0.277 136 N C -0.952 174.526 175.510 -0.053 0.000 1.006 136 N CA -0.383 52.679 53.050 0.020 0.000 0.923 136 N CB 2.410 40.905 38.487 0.013 0.000 1.140 136 N HN 0.445 nan 8.380 nan 0.000 0.488 137 V N 3.990 123.908 119.914 0.008 0.000 2.350 137 V HA 0.382 4.502 4.120 -0.000 0.000 0.276 137 V C 0.808 176.949 176.094 0.078 0.000 1.028 137 V CA -0.734 61.542 62.300 -0.040 0.000 0.860 137 V CB 0.541 32.346 31.823 -0.031 0.000 0.990 137 V HN 0.486 nan 8.190 nan 0.000 0.453 138 I N 4.906 125.507 120.570 0.052 0.000 2.529 138 I HA 0.199 4.369 4.170 -0.000 0.000 0.284 138 I C 0.437 176.605 176.117 0.085 0.000 1.082 138 I CA -0.097 61.258 61.300 0.092 0.000 1.406 138 I CB 0.711 38.744 38.000 0.056 0.000 1.405 138 I HN 0.551 nan 8.210 nan 0.000 0.548 139 Q N 6.918 126.770 119.800 0.086 0.000 2.193 139 Q HA 0.308 4.648 4.340 -0.000 0.000 0.246 139 Q C -1.771 174.260 176.000 0.052 0.000 0.959 139 Q CA -1.962 53.878 55.803 0.061 0.000 0.904 139 Q CB 0.565 29.332 28.738 0.047 0.000 1.238 139 Q HN 0.300 nan 8.270 nan 0.000 0.469 140 P HA -0.143 nan 4.420 nan 0.000 0.220 140 P C 0.247 177.561 177.300 0.024 0.000 1.148 140 P CA 1.295 64.415 63.100 0.035 0.000 0.803 140 P CB 0.226 31.943 31.700 0.027 0.000 0.782 141 D N -2.245 118.168 120.400 0.022 0.000 2.363 141 D HA 0.065 4.704 4.640 -0.000 0.000 0.220 141 D C 1.507 177.818 176.300 0.018 0.000 0.994 141 D CA 0.933 54.942 54.000 0.016 0.000 0.890 141 D CB -0.775 40.033 40.800 0.012 0.000 0.906 141 D HN 0.220 nan 8.370 nan 0.000 0.530 142 G N -0.273 108.544 108.800 0.027 0.000 2.254 142 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.225 142 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.225 142 G C 0.645 175.582 174.900 0.062 0.000 1.003 142 G CA 0.303 45.419 45.100 0.028 0.000 0.622 142 G HN 0.805 nan 8.290 nan 0.000 0.507 143 S N 0.097 115.840 115.700 0.071 0.000 2.625 143 S HA 0.762 5.232 4.470 -0.000 0.000 0.262 143 S C -0.084 174.632 174.600 0.193 0.000 1.223 143 S CA 0.585 58.853 58.200 0.114 0.000 0.993 143 S CB 1.247 64.467 63.200 0.033 0.000 1.051 143 S HN 1.995 nan 8.310 nan 0.000 0.562 144 Y N -1.891 118.397 120.300 -0.021 0.000 2.638 144 Y HA 0.765 5.315 4.550 -0.000 0.000 0.335 144 Y C -0.983 174.903 175.900 -0.023 0.000 1.155 144 Y CA -1.446 56.639 58.100 -0.025 0.000 1.046 144 Y CB 0.878 39.315 38.460 -0.039 0.000 1.303 144 Y HN 1.052 nan 8.280 nan 0.000 0.460 145 R N 0.940 121.369 120.500 -0.117 0.000 2.725 145 R HA 0.864 5.204 4.340 -0.000 0.000 0.277 145 R C -1.500 174.782 176.300 -0.031 0.000 0.987 145 R CA -0.979 55.005 56.100 -0.193 0.000 0.901 145 R CB 2.113 32.359 30.300 -0.090 0.000 1.207 145 R HN 0.633 nan 8.270 nan 0.000 0.463 146 S N 0.603 116.275 115.700 -0.047 0.000 2.616 146 S HA 0.296 4.766 4.470 -0.000 0.000 0.277 146 S C -0.753 173.861 174.600 0.023 0.000 1.234 146 S CA -0.684 57.528 58.200 0.021 0.000 1.028 146 S CB 1.190 64.402 63.200 0.020 0.000 0.988 146 S HN 0.627 nan 8.310 nan 0.000 0.522 147 E N 0.972 121.188 120.200 0.026 0.000 2.321 147 E HA 0.234 4.583 4.350 -0.000 0.000 0.278 147 E C -1.368 175.276 176.600 0.073 0.000 0.902 147 E CA -0.483 55.956 56.400 0.066 0.000 0.758 147 E CB 1.395 31.149 29.700 0.090 0.000 1.213 147 E HN 0.614 nan 8.360 nan 0.000 0.426 148 E N 3.065 123.340 120.200 0.126 0.000 2.343 148 E HA 0.479 4.829 4.350 -0.000 0.000 0.269 148 E C -0.376 176.318 176.600 0.156 0.000 1.047 148 E CA -0.353 56.134 56.400 0.145 0.000 0.874 148 E CB 1.232 31.060 29.700 0.214 0.000 1.033 148 E HN 0.393 nan 8.360 nan 0.000 0.409 149 L N -0.529 120.781 121.223 0.146 0.000 2.568 149 L HA 0.533 4.873 4.340 -0.000 0.000 0.257 149 L C -0.630 176.320 176.870 0.133 0.000 1.024 149 L CA -1.001 53.939 54.840 0.167 0.000 0.854 149 L CB 1.700 43.876 42.059 0.195 0.000 1.460 149 L HN 0.226 nan 8.230 nan 0.000 0.409 150 N N 0.523 119.297 118.700 0.125 0.000 2.454 150 N HA 0.340 5.080 4.740 -0.000 0.000 0.177 150 N C -0.477 175.072 175.510 0.066 0.000 1.049 150 N CA 0.509 53.619 53.050 0.100 0.000 0.887 150 N CB 0.679 39.224 38.487 0.095 0.000 1.095 150 N HN 0.554 nan 8.380 nan 0.000 0.446 151 L N 0.270 121.526 121.223 0.055 0.000 2.445 151 L HA 0.612 4.952 4.340 -0.000 0.000 0.262 151 L C -1.679 175.184 176.870 -0.011 0.000 0.974 151 L CA -0.767 54.080 54.840 0.013 0.000 0.822 151 L CB 2.319 44.422 42.059 0.074 0.000 1.339 151 L HN -0.267 nan 8.230 nan 0.000 0.409 152 V N 5.467 125.303 119.914 -0.131 0.000 2.577 152 V HA 0.536 4.656 4.120 -0.000 0.000 0.303 152 V C -0.600 175.545 176.094 0.085 0.000 1.042 152 V CA -0.547 61.710 62.300 -0.070 0.000 0.872 152 V CB 1.876 33.462 31.823 -0.395 0.000 0.998 152 V HN 0.509 nan 8.190 nan 0.000 0.423 153 I N 5.783 126.480 120.570 0.212 0.000 2.321 153 I HA 0.535 4.705 4.170 -0.000 0.000 0.291 153 I C -0.148 176.186 176.117 0.361 0.000 0.998 153 I CA -0.127 61.348 61.300 0.291 0.000 1.227 153 I CB 1.396 39.602 38.000 0.344 0.000 1.368 153 I HN 0.558 nan 8.210 nan 0.000 0.466 154 I N 3.515 124.310 120.570 0.374 0.000 2.934 154 I HA 0.674 4.844 4.170 -0.000 0.000 0.306 154 I C 0.584 176.900 176.117 0.333 0.000 1.110 154 I CA -0.570 60.938 61.300 0.347 0.000 1.019 154 I CB 2.322 40.535 38.000 0.355 0.000 1.227 154 I HN 0.616 nan 8.210 nan 0.000 0.434 155 G N 4.151 113.035 108.800 0.141 0.000 2.636 155 G HA2 0.335 4.295 3.960 -0.000 0.000 0.246 155 G HA3 0.335 4.295 3.960 -0.000 0.000 0.246 155 G C -2.637 172.367 174.900 0.173 0.000 1.216 155 G CA -0.765 44.388 45.100 0.089 0.000 0.854 155 G HN 0.443 nan 8.290 nan 0.000 0.572 156 P HA 0.136 nan 4.420 nan 0.000 0.274 156 P C 0.281 177.622 177.300 0.068 0.000 1.256 156 P CA -0.261 62.953 63.100 0.190 0.000 0.795 156 P CB 1.526 33.369 31.700 0.238 0.000 1.038 157 S N -0.430 115.286 115.700 0.027 0.000 2.337 157 S HA 0.415 4.885 4.470 -0.000 0.000 0.258 157 S C 1.831 176.399 174.600 -0.055 0.000 1.178 157 S CA 0.280 58.462 58.200 -0.030 0.000 1.023 157 S CB -0.492 62.692 63.200 -0.027 0.000 1.136 157 S HN 0.461 nan 8.310 nan 0.000 0.458 158 A N 0.988 123.782 122.820 -0.042 0.000 1.869 158 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 158 A C 1.010 178.436 177.584 -0.264 0.000 1.203 158 A CA 2.086 54.119 52.037 -0.007 0.000 0.638 158 A CB -1.132 17.955 19.000 0.145 0.000 0.831 158 A HN 0.759 nan 8.150 nan 0.000 0.450 159 D N -0.217 119.931 120.400 -0.421 0.000 2.359 159 D HA 0.271 4.911 4.640 -0.000 0.000 0.250 159 D C 1.015 177.003 176.300 -0.520 0.000 1.264 159 D CA -0.159 53.305 54.000 -0.892 0.000 0.911 159 D CB 0.001 40.454 40.800 -0.577 0.000 1.056 159 D HN 0.359 nan 8.370 nan 0.000 0.499 160 I N 3.713 123.942 120.570 -0.569 0.000 2.315 160 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 160 I C 1.878 177.767 176.117 -0.380 0.000 1.125 160 I CA 0.967 62.033 61.300 -0.390 0.000 1.392 160 I CB -0.187 37.464 38.000 -0.581 0.000 1.065 160 I HN 0.580 nan 8.210 nan 0.000 0.424 161 I N -1.820 118.423 120.570 -0.545 0.000 3.904 161 I HA 0.117 4.287 4.170 -0.000 0.000 0.333 161 I C 0.993 176.603 176.117 -0.845 0.000 1.361 161 I CA -0.119 60.659 61.300 -0.870 0.000 1.116 161 I CB -0.191 37.373 38.000 -0.727 0.000 1.028 161 I HN 0.133 nan 8.210 nan 0.000 0.398 162 Q N 2.559 122.097 119.800 -0.436 0.000 2.472 162 Q HA 0.246 4.586 4.340 -0.000 0.000 0.227 162 Q C -1.411 174.614 176.000 0.041 0.000 1.156 162 Q CA -0.549 55.141 55.803 -0.189 0.000 0.924 162 Q CB 0.331 29.007 28.738 -0.104 0.000 1.354 162 Q HN 0.284 nan 8.270 nan 0.000 0.525 163 F N 2.918 122.969 119.950 0.169 0.000 2.404 163 F HA 0.395 4.922 4.527 -0.000 0.000 0.339 163 F C 0.494 176.395 175.800 0.168 0.000 1.105 163 F CA -0.971 57.157 58.000 0.214 0.000 1.087 163 F CB 1.022 40.227 39.000 0.342 0.000 1.143 163 F HN 0.516 nan 8.300 nan 0.000 0.491 164 E N 0.312 120.722 120.200 0.350 0.000 2.454 164 E HA 0.574 4.924 4.350 -0.000 0.000 0.279 164 E C -1.954 174.745 176.600 0.165 0.000 1.029 164 E CA -1.096 55.420 56.400 0.195 0.000 0.831 164 E CB 1.949 31.716 29.700 0.113 0.000 1.405 164 E HN 0.517 nan 8.360 nan 0.000 0.463 165 C N 1.711 121.060 119.300 0.080 0.000 2.356 165 C HA 0.596 5.056 4.460 -0.000 0.000 0.324 165 C C -0.909 174.117 174.990 0.060 0.000 1.167 165 C CA -0.258 58.814 59.018 0.090 0.000 1.420 165 C CB -0.613 27.179 27.740 0.086 0.000 2.036 165 C HN 0.712 nan 8.230 nan 0.000 0.435 166 K N 3.865 124.320 120.400 0.092 0.000 2.346 166 K HA 0.954 5.274 4.320 -0.000 0.000 0.238 166 K C -0.742 175.903 176.600 0.075 0.000 1.039 166 K CA -0.346 55.962 56.287 0.036 0.000 0.861 166 K CB 1.912 34.390 32.500 -0.037 0.000 1.278 166 K HN 0.671 nan 8.250 nan 0.000 0.460 167 S N -0.364 115.320 115.700 -0.025 0.000 2.615 167 S HA 0.522 4.992 4.470 -0.000 0.000 0.269 167 S C -1.132 173.368 174.600 -0.167 0.000 1.161 167 S CA -1.045 57.168 58.200 0.020 0.000 0.817 167 S CB 0.327 63.644 63.200 0.194 0.000 1.131 167 S HN 0.419 nan 8.310 nan 0.000 0.467 168 F N 1.462 121.467 119.950 0.091 0.000 2.427 168 F HA 0.617 5.144 4.527 -0.000 0.000 0.352 168 F C 1.384 177.238 175.800 0.089 0.000 1.100 168 F CA 0.553 58.582 58.000 0.049 0.000 1.191 168 F CB 0.963 39.975 39.000 0.020 0.000 1.128 168 F HN 0.958 nan 8.300 nan 0.000 0.533 169 G N 0.959 109.888 108.800 0.215 0.000 2.502 169 G HA2 0.309 4.269 3.960 -0.000 0.000 0.305 169 G HA3 0.309 4.269 3.960 -0.000 0.000 0.305 169 G C -1.664 173.358 174.900 0.203 0.000 1.190 169 G CA -0.406 44.806 45.100 0.187 0.000 0.933 169 G HN 0.677 nan 8.290 nan 0.000 0.503 170 H N -1.145 117.983 119.070 0.097 0.000 2.483 170 H HA 0.309 4.865 4.556 -0.000 0.000 0.338 170 H C 1.349 176.711 175.328 0.056 0.000 1.152 170 H CA -0.288 55.806 56.048 0.076 0.000 1.264 170 H CB 1.580 31.385 29.762 0.073 0.000 1.510 170 H HN 0.556 nan 8.280 nan 0.000 0.530 171 E N 1.750 121.753 120.200 -0.327 0.000 2.204 171 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 171 E C 0.879 177.486 176.600 0.011 0.000 0.990 171 E CA 1.405 57.722 56.400 -0.137 0.000 0.821 171 E CB 0.378 29.963 29.700 -0.192 0.000 0.750 171 E HN 0.388 nan 8.360 nan 0.000 0.477 172 V N 0.074 120.087 119.914 0.165 0.000 3.137 172 V HA 0.073 4.193 4.120 -0.000 0.000 0.236 172 V C 0.774 176.978 176.094 0.182 0.000 1.260 172 V CA -0.036 62.374 62.300 0.183 0.000 1.244 172 V CB 0.280 32.206 31.823 0.173 0.000 1.016 172 V HN 0.060 nan 8.190 nan 0.000 0.477 173 L N 1.590 122.972 121.223 0.265 0.000 2.439 173 L HA 0.237 4.577 4.340 -0.000 0.000 0.269 173 L C -0.011 176.891 176.870 0.053 0.000 1.179 173 L CA 0.400 55.248 54.840 0.013 0.000 0.828 173 L CB 0.038 41.941 42.059 -0.261 0.000 1.106 173 L HN 0.302 nan 8.230 nan 0.000 0.467 174 N N 2.258 120.957 118.700 -0.001 0.000 3.091 174 N HA 0.233 4.973 4.740 -0.000 0.000 0.255 174 N C 0.956 176.497 175.510 0.051 0.000 1.204 174 N CA -0.273 52.812 53.050 0.058 0.000 0.990 174 N CB 0.683 39.217 38.487 0.079 0.000 1.260 174 N HN 0.542 nan 8.380 nan 0.000 0.502 175 L N -0.028 121.241 121.223 0.076 0.000 2.081 175 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 175 L C 2.481 179.462 176.870 0.185 0.000 1.080 175 L CA 1.377 56.292 54.840 0.124 0.000 0.754 175 L CB -0.817 41.356 42.059 0.190 0.000 0.893 175 L HN 0.586 nan 8.230 nan 0.000 0.433 176 T N -3.001 111.661 114.554 0.180 0.000 3.118 176 T HA -0.043 4.307 4.350 -0.000 0.000 0.260 176 T C 1.463 176.301 174.700 0.231 0.000 1.139 176 T CA 0.408 62.628 62.100 0.201 0.000 1.085 176 T CB -0.078 68.891 68.868 0.169 0.000 0.934 176 T HN 0.427 nan 8.240 nan 0.000 0.518 177 R N 0.835 121.486 120.500 0.253 0.000 2.566 177 R HA 0.247 4.587 4.340 -0.000 0.000 0.388 177 R C 0.578 177.136 176.300 0.430 0.000 0.989 177 R CA 0.021 56.360 56.100 0.398 0.000 1.164 177 R CB 0.135 30.663 30.300 0.380 0.000 1.459 177 R HN 0.386 nan 8.270 nan 0.000 0.553 178 N N 0.055 118.900 118.700 0.242 0.000 2.235 178 N HA 0.091 4.831 4.740 -0.000 0.000 0.231 178 N C 0.962 176.581 175.510 0.182 0.000 1.177 178 N CA 0.432 53.543 53.050 0.102 0.000 0.874 178 N CB 1.051 39.420 38.487 -0.198 0.000 1.097 178 N HN 0.212 nan 8.380 nan 0.000 0.518 179 G N 0.218 109.238 108.800 0.366 0.000 2.234 179 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.260 179 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.260 179 G C 0.586 175.699 174.900 0.354 0.000 0.987 179 G CA 0.603 45.946 45.100 0.406 0.000 0.625 179 G HN 0.309 nan 8.290 nan 0.000 0.532 180 Y N 0.955 121.306 120.300 0.085 0.000 2.133 180 Y HA 0.328 4.878 4.550 -0.000 0.000 0.287 180 Y C 2.290 178.315 175.900 0.209 0.000 1.134 180 Y CA 1.742 59.919 58.100 0.129 0.000 1.133 180 Y CB -0.798 37.748 38.460 0.142 0.000 0.987 180 Y HN 1.483 nan 8.280 nan 0.000 0.502 181 G N -0.469 108.553 108.800 0.371 0.000 2.730 181 G HA2 0.149 4.109 3.960 -0.000 0.000 0.686 181 G HA3 0.149 4.109 3.960 -0.000 0.000 0.686 181 G C -0.567 174.490 174.900 0.262 0.000 1.343 181 G CA -0.338 44.925 45.100 0.271 0.000 0.826 181 G HN 0.864 nan 8.290 nan 0.000 0.582 182 S N -1.357 114.479 115.700 0.227 0.000 2.565 182 S HA 0.760 5.229 4.470 -0.000 0.000 0.269 182 S C -0.304 174.431 174.600 0.224 0.000 1.153 182 S CA 0.086 58.426 58.200 0.234 0.000 0.835 182 S CB 1.619 64.967 63.200 0.248 0.000 1.122 182 S HN 1.656 nan 8.310 nan 0.000 0.462 183 T N 3.420 118.121 114.554 0.244 0.000 2.871 183 T HA 0.188 4.538 4.350 -0.000 0.000 0.296 183 T C -0.302 174.555 174.700 0.262 0.000 0.998 183 T CA 0.150 62.381 62.100 0.218 0.000 1.162 183 T CB -0.012 68.998 68.868 0.237 0.000 0.947 183 T HN 0.479 nan 8.240 nan 0.000 0.536 184 Q N 2.309 122.194 119.800 0.141 0.000 2.256 184 Q HA 0.346 4.686 4.340 -0.000 0.000 0.257 184 Q C -1.063 174.958 176.000 0.035 0.000 0.936 184 Q CA -0.366 55.536 55.803 0.165 0.000 0.903 184 Q CB 1.401 30.217 28.738 0.130 0.000 1.263 184 Q HN 0.639 nan 8.270 nan 0.000 0.440 185 Y N 1.554 121.929 120.300 0.126 0.000 2.328 185 Y HA 0.450 4.999 4.550 -0.000 0.000 0.333 185 Y C 0.108 176.085 175.900 0.127 0.000 0.958 185 Y CA -0.488 57.697 58.100 0.141 0.000 1.167 185 Y CB 1.191 39.727 38.460 0.127 0.000 1.151 185 Y HN 0.414 nan 8.280 nan 0.000 0.470 186 I N 4.709 125.420 120.570 0.234 0.000 2.339 186 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 186 I C -0.164 176.116 176.117 0.272 0.000 0.994 186 I CA -0.803 60.625 61.300 0.213 0.000 1.191 186 I CB 1.142 39.220 38.000 0.130 0.000 1.343 186 I HN 0.451 nan 8.210 nan 0.000 0.458 187 R N 5.910 126.581 120.500 0.286 0.000 2.234 187 R HA 0.525 4.864 4.340 -0.000 0.000 0.324 187 R C -1.126 175.404 176.300 0.384 0.000 1.054 187 R CA -0.138 56.155 56.100 0.322 0.000 0.912 187 R CB 0.871 31.341 30.300 0.285 0.000 1.030 187 R HN 0.437 nan 8.270 nan 0.000 0.455 188 F N 0.619 120.631 119.950 0.103 0.000 2.693 188 F HA 0.401 4.928 4.527 -0.000 0.000 0.309 188 F C -1.332 174.420 175.800 -0.081 0.000 1.129 188 F CA -0.584 57.221 58.000 -0.324 0.000 0.948 188 F CB 2.262 41.067 39.000 -0.326 0.000 1.315 188 F HN 0.356 nan 8.300 nan 0.000 0.447 189 S N 4.245 119.093 115.700 -1.420 0.000 2.619 189 S HA 0.545 5.015 4.470 -0.000 0.000 0.280 189 S C -2.662 171.303 174.600 -1.060 0.000 1.150 189 S CA -1.211 56.647 58.200 -0.570 0.000 0.978 189 S CB 2.200 65.519 63.200 0.199 0.000 1.041 189 S HN 0.499 nan 8.310 nan 0.000 0.485 190 P HA 0.266 nan 4.420 nan 0.000 0.261 190 P C -0.109 177.055 177.300 -0.227 0.000 1.268 190 P CA 0.137 63.008 63.100 -0.381 0.000 0.833 190 P CB 0.222 31.768 31.700 -0.256 0.000 1.231 191 D N -0.587 119.734 120.400 -0.131 0.000 2.339 191 D HA 0.146 4.786 4.640 -0.000 0.000 0.217 191 D C 0.189 176.122 176.300 -0.612 0.000 1.050 191 D CA 0.604 54.426 54.000 -0.297 0.000 0.856 191 D CB 0.124 40.772 40.800 -0.254 0.000 0.922 191 D HN 0.208 nan 8.370 nan 0.000 0.518 192 F N -0.742 119.109 119.950 -0.165 0.000 2.643 192 F HA 0.479 5.006 4.527 -0.000 0.000 0.314 192 F C 0.322 176.058 175.800 -0.106 0.000 1.096 192 F CA -0.848 57.053 58.000 -0.164 0.000 0.953 192 F CB 2.255 41.085 39.000 -0.283 0.000 1.345 192 F HN -0.454 nan 8.300 nan 0.000 0.468 193 T N 0.222 114.834 114.554 0.095 0.000 2.769 193 T HA 0.632 4.981 4.350 -0.000 0.000 0.306 193 T C -1.688 172.976 174.700 -0.061 0.000 1.400 193 T CA -0.640 61.486 62.100 0.045 0.000 1.007 193 T CB 0.650 69.728 68.868 0.350 0.000 1.392 193 T HN 0.254 nan 8.240 nan 0.000 0.500 194 F N 0.671 120.817 119.950 0.327 0.000 2.378 194 F HA 0.690 5.217 4.527 -0.000 0.000 0.325 194 F C 1.245 177.286 175.800 0.403 0.000 1.097 194 F CA -0.524 57.639 58.000 0.272 0.000 1.079 194 F CB 1.057 40.194 39.000 0.228 0.000 1.240 194 F HN 0.637 nan 8.300 nan 0.000 0.519 195 G N 1.010 110.098 108.800 0.480 0.000 2.461 195 G HA2 0.635 4.595 3.960 -0.000 0.000 0.323 195 G HA3 0.635 4.595 3.960 -0.000 0.000 0.323 195 G C -1.721 173.431 174.900 0.420 0.000 1.229 195 G CA -0.540 44.837 45.100 0.462 0.000 0.941 195 G HN 0.568 nan 8.290 nan 0.000 0.477 196 F N -0.478 119.624 119.950 0.253 0.000 2.664 196 F HA 0.809 5.336 4.527 -0.000 0.000 0.317 196 F C -0.645 175.292 175.800 0.229 0.000 1.108 196 F CA -1.564 56.555 58.000 0.199 0.000 0.957 196 F CB 1.502 40.597 39.000 0.157 0.000 1.365 196 F HN 0.269 nan 8.300 nan 0.000 0.475 197 E N 0.589 120.960 120.200 0.284 0.000 2.221 197 E HA 0.280 4.629 4.350 -0.000 0.000 0.268 197 E C -1.099 175.679 176.600 0.297 0.000 0.933 197 E CA -0.799 55.730 56.400 0.214 0.000 0.809 197 E CB 2.140 31.930 29.700 0.151 0.000 1.190 197 E HN 0.727 nan 8.360 nan 0.000 0.406 198 E N 0.604 120.932 120.200 0.213 0.000 2.383 198 E HA 0.060 4.409 4.350 -0.000 0.000 0.264 198 E C -0.070 176.583 176.600 0.089 0.000 1.050 198 E CA -0.027 56.449 56.400 0.126 0.000 0.896 198 E CB 0.847 30.559 29.700 0.019 0.000 0.982 198 E HN 0.251 nan 8.360 nan 0.000 0.424 199 S N 2.412 118.137 115.700 0.042 0.000 2.593 199 S HA -0.064 4.406 4.470 -0.000 0.000 0.300 199 S C 0.251 174.854 174.600 0.005 0.000 1.267 199 S CA -0.447 57.754 58.200 0.001 0.000 1.065 199 S CB 0.001 63.179 63.200 -0.037 0.000 0.807 199 S HN 0.289 nan 8.310 nan 0.000 0.499 200 L N 4.946 126.168 121.223 -0.002 0.000 2.525 200 L HA 0.036 4.376 4.340 -0.000 0.000 0.278 200 L C 1.575 178.441 176.870 -0.007 0.000 1.218 200 L CA 0.265 55.105 54.840 0.000 0.000 0.878 200 L CB 0.129 42.183 42.059 -0.009 0.000 1.127 200 L HN 0.781 nan 8.230 nan 0.000 0.492 201 E N 1.965 122.166 120.200 0.001 0.000 2.512 201 E HA -0.006 4.344 4.350 -0.000 0.000 0.195 201 E C 0.866 177.461 176.600 -0.008 0.000 1.083 201 E CA 0.031 56.429 56.400 -0.003 0.000 0.873 201 E CB 0.157 29.859 29.700 0.004 0.000 0.897 201 E HN 0.620 nan 8.360 nan 0.000 0.514 202 V N 0.680 120.588 119.914 -0.010 0.000 2.471 202 V HA -0.280 3.840 4.120 -0.000 0.000 0.132 202 V C -0.531 175.558 176.094 -0.008 0.000 0.451 202 V CA 1.798 64.090 62.300 -0.012 0.000 1.274 202 V CB -1.602 30.211 31.823 -0.017 0.000 1.494 202 V HN 0.391 nan 8.190 nan 0.000 1.012 203 D N -0.502 119.895 120.400 -0.004 0.000 2.764 203 D HA 0.423 5.063 4.640 -0.000 0.000 0.227 203 D C 0.049 176.349 176.300 0.001 0.000 1.347 203 D CA 0.412 54.411 54.000 -0.002 0.000 0.953 203 D CB 1.793 42.592 40.800 -0.002 0.000 1.476 203 D HN 0.255 nan 8.370 nan 0.000 0.585 204 T N 2.239 116.794 114.554 0.001 0.000 2.481 204 T HA -0.204 4.145 4.350 -0.000 0.000 0.509 204 T C -0.249 174.455 174.700 0.006 0.000 0.816 204 T CA 0.577 62.679 62.100 0.003 0.000 2.695 204 T CB -0.902 67.968 68.868 0.004 0.000 1.693 204 T HN 0.542 nan 8.240 nan 0.000 0.491 205 N N 2.723 121.426 118.700 0.006 0.000 2.969 205 N HA 0.215 4.955 4.740 -0.000 0.000 0.230 205 N C -3.111 172.404 175.510 0.008 0.000 1.397 205 N CA -1.117 51.938 53.050 0.009 0.000 0.762 205 N CB 1.204 39.697 38.487 0.011 0.000 1.495 205 N HN 0.131 nan 8.380 nan 0.000 0.583 206 P HA 0.103 nan 4.420 nan 0.000 0.256 206 P C 1.310 178.615 177.300 0.009 0.000 1.189 206 P CA -0.068 63.036 63.100 0.007 0.000 0.808 206 P CB 0.492 32.196 31.700 0.007 0.000 0.793 207 L N 2.256 123.483 121.223 0.006 0.000 2.563 207 L HA -0.167 4.173 4.340 -0.000 0.000 0.230 207 L C 1.088 177.966 176.870 0.013 0.000 1.162 207 L CA 0.624 55.468 54.840 0.006 0.000 0.812 207 L CB -0.510 41.545 42.059 -0.007 0.000 0.935 207 L HN 0.447 nan 8.230 nan 0.000 0.451 208 L N 0.869 122.100 121.223 0.013 0.000 2.436 208 L HA 0.081 4.421 4.340 -0.000 0.000 0.244 208 L C 1.041 177.920 176.870 0.014 0.000 1.396 208 L CA -0.438 54.412 54.840 0.016 0.000 1.217 208 L CB -0.809 41.259 42.059 0.015 0.000 1.420 208 L HN 0.092 nan 8.230 nan 0.000 0.434 209 G N 0.070 108.881 108.800 0.018 0.000 2.990 209 G HA2 0.726 4.686 3.960 -0.000 0.000 0.208 209 G HA3 0.726 4.686 3.960 -0.000 0.000 0.208 209 G C -0.135 174.776 174.900 0.018 0.000 1.334 209 G CA 0.208 45.317 45.100 0.014 0.000 1.024 209 G HN 0.288 nan 8.290 nan 0.000 0.574 210 A N -1.889 120.940 122.820 0.016 0.000 2.536 210 A HA 0.576 4.896 4.320 -0.000 0.000 0.220 210 A C 0.780 178.381 177.584 0.029 0.000 0.949 210 A CA 1.003 53.053 52.037 0.021 0.000 1.224 210 A CB -0.403 18.601 19.000 0.008 0.000 1.202 210 A HN 2.526 nan 8.150 nan 0.000 0.448 211 G N 0.929 109.753 108.800 0.040 0.000 2.473 211 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.289 211 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.289 211 G C 0.550 175.450 174.900 0.001 0.000 1.084 211 G CA 0.731 45.864 45.100 0.055 0.000 1.215 211 G HN 0.774 nan 8.290 nan 0.000 0.527 212 K N -0.566 119.732 120.400 -0.171 0.000 2.148 212 K HA 0.106 4.426 4.320 -0.000 0.000 0.204 212 K C 0.627 176.805 176.600 -0.704 0.000 1.050 212 K CA 0.653 56.680 56.287 -0.433 0.000 0.942 212 K CB -0.018 32.108 32.500 -0.622 0.000 0.724 212 K HN 0.371 nan 8.250 nan 0.000 0.446 213 F N 0.726 120.383 119.950 -0.489 0.000 2.385 213 F HA 0.378 4.905 4.527 -0.000 0.000 0.336 213 F C 0.293 175.740 175.800 -0.590 0.000 1.100 213 F CA -1.082 56.516 58.000 -0.669 0.000 1.116 213 F CB 1.342 39.778 39.000 -0.940 0.000 1.166 213 F HN -0.074 nan 8.300 nan 0.000 0.511 214 A N 2.020 124.698 122.820 -0.237 0.000 2.301 214 A HA 0.583 4.903 4.320 -0.000 0.000 0.312 214 A C -0.069 177.776 177.584 0.434 0.000 1.182 214 A CA -0.543 51.504 52.037 0.017 0.000 0.826 214 A CB 0.275 19.030 19.000 -0.409 0.000 1.134 214 A HN 0.706 nan 8.150 nan 0.000 0.501 215 T N 1.843 116.787 114.554 0.649 0.000 2.919 215 T HA 0.123 4.473 4.350 -0.000 0.000 0.302 215 T C 0.050 175.090 174.700 0.567 0.000 1.031 215 T CA 0.233 62.709 62.100 0.627 0.000 1.127 215 T CB 0.361 69.574 68.868 0.576 0.000 0.952 215 T HN 0.668 nan 8.240 nan 0.000 0.540 216 D N 3.359 124.047 120.400 0.480 0.000 2.343 216 D HA 0.135 4.775 4.640 -0.000 0.000 0.255 216 D C -1.514 174.984 176.300 0.329 0.000 1.187 216 D CA -2.222 52.048 54.000 0.450 0.000 0.875 216 D CB 1.568 42.535 40.800 0.278 0.000 1.136 216 D HN 0.126 nan 8.370 nan 0.000 0.469 217 P HA -0.156 nan 4.420 nan 0.000 0.217 217 P C 0.925 178.312 177.300 0.145 0.000 1.148 217 P CA 1.448 64.686 63.100 0.230 0.000 0.828 217 P CB 0.195 31.921 31.700 0.042 0.000 0.783 218 A N -0.857 121.969 122.820 0.009 0.000 1.972 218 A HA -0.143 4.176 4.320 -0.000 0.000 0.219 218 A C 2.282 179.822 177.584 -0.074 0.000 1.169 218 A CA 1.653 53.597 52.037 -0.155 0.000 0.635 218 A CB -1.571 17.154 19.000 -0.458 0.000 0.810 218 A HN 0.070 nan 8.150 nan 0.000 0.446 219 V N -0.581 119.373 119.914 0.067 0.000 2.379 219 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 219 V C 2.697 178.859 176.094 0.114 0.000 1.044 219 V CA 2.306 64.702 62.300 0.160 0.000 1.036 219 V CB -1.105 30.865 31.823 0.244 0.000 0.664 219 V HN 0.585 nan 8.190 nan 0.000 0.453 220 T N 0.722 115.392 114.554 0.193 0.000 2.746 220 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 220 T C 1.881 176.648 174.700 0.112 0.000 1.039 220 T CA 1.799 64.070 62.100 0.286 0.000 1.142 220 T CB -0.301 68.909 68.868 0.570 0.000 0.866 220 T HN 0.290 nan 8.240 nan 0.000 0.444 221 L N 1.443 122.562 121.223 -0.174 0.000 2.056 221 L HA 0.210 4.550 4.340 -0.000 0.000 0.207 221 L C 2.606 179.185 176.870 -0.486 0.000 1.078 221 L CA 1.729 56.167 54.840 -0.671 0.000 0.749 221 L CB -1.122 40.318 42.059 -1.032 0.000 0.901 221 L HN 0.204 nan 8.230 nan 0.000 0.433 222 A N -1.212 121.340 122.820 -0.447 0.000 1.908 222 A HA -0.330 3.989 4.320 -0.000 0.000 0.218 222 A C 2.271 179.604 177.584 -0.417 0.000 1.181 222 A CA 1.925 53.575 52.037 -0.646 0.000 0.627 222 A CB -1.137 17.201 19.000 -1.103 0.000 0.818 222 A HN 0.743 nan 8.150 nan 0.000 0.445 223 H N -0.574 118.328 119.070 -0.279 0.000 2.290 223 H HA -0.158 4.397 4.556 -0.000 0.000 0.298 223 H C 2.215 177.434 175.328 -0.181 0.000 1.087 223 H CA 2.245 58.182 56.048 -0.185 0.000 1.291 223 H CB 0.044 29.779 29.762 -0.045 0.000 1.369 223 H HN 0.388 nan 8.280 nan 0.000 0.492 224 Q N 0.216 120.040 119.800 0.041 0.000 2.119 224 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 224 Q C 2.703 178.652 176.000 -0.086 0.000 0.972 224 Q CA 1.055 56.902 55.803 0.072 0.000 0.847 224 Q CB -0.234 28.546 28.738 0.070 0.000 0.903 224 Q HN 0.551 nan 8.270 nan 0.000 0.433 225 L N 0.025 121.115 121.223 -0.222 0.000 2.131 225 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 225 L C 2.312 179.032 176.870 -0.250 0.000 1.092 225 L CA 0.709 55.415 54.840 -0.223 0.000 0.759 225 L CB -0.405 41.470 42.059 -0.307 0.000 0.903 225 L HN 0.162 nan 8.230 nan 0.000 0.435 226 I N -1.184 119.168 120.570 -0.362 0.000 2.252 226 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 226 I C 2.645 178.347 176.117 -0.691 0.000 1.102 226 I CA 0.958 61.963 61.300 -0.492 0.000 1.385 226 I CB -0.467 37.225 38.000 -0.514 0.000 1.064 226 I HN 0.309 nan 8.210 nan 0.000 0.414 227 H N 0.726 119.533 119.070 -0.437 0.000 2.321 227 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 227 H C 2.372 177.612 175.328 -0.146 0.000 1.087 227 H CA 1.656 57.533 56.048 -0.285 0.000 1.319 227 H CB -0.337 29.346 29.762 -0.132 0.000 1.379 227 H HN 0.349 nan 8.280 nan 0.000 0.501 228 A N 0.777 123.613 122.820 0.027 0.000 1.908 228 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 228 A C 2.851 180.486 177.584 0.085 0.000 1.181 228 A CA 1.801 53.877 52.037 0.065 0.000 0.627 228 A CB -1.214 17.811 19.000 0.042 0.000 0.818 228 A HN 0.487 nan 8.150 nan 0.000 0.445 229 G N -0.958 107.842 108.800 0.000 0.000 2.446 229 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 229 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 229 G C 1.370 176.424 174.900 0.256 0.000 1.168 229 G CA 1.229 46.397 45.100 0.113 0.000 0.771 229 G HN 0.801 nan 8.290 nan 0.000 0.551 230 H N 0.115 119.256 119.070 0.118 0.000 2.352 230 H HA 0.000 4.556 4.556 -0.000 0.000 0.299 230 H C 2.970 178.398 175.328 0.167 0.000 1.097 230 H CA 1.027 57.129 56.048 0.090 0.000 1.311 230 H CB 0.083 29.854 29.762 0.015 0.000 1.377 230 H HN 0.248 nan 8.280 nan 0.000 0.504 231 R N 0.379 121.053 120.500 0.289 0.000 2.148 231 R HA -0.032 4.308 4.340 -0.000 0.000 0.223 231 R C 2.147 178.596 176.300 0.248 0.000 1.088 231 R CA 0.628 56.873 56.100 0.241 0.000 0.985 231 R CB -0.000 30.415 30.300 0.193 0.000 0.880 231 R HN 0.284 nan 8.270 nan 0.000 0.451 232 L N -0.881 120.497 121.223 0.257 0.000 2.217 232 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 232 L C 1.142 178.078 176.870 0.110 0.000 1.107 232 L CA 0.965 55.910 54.840 0.175 0.000 0.783 232 L CB 0.005 42.143 42.059 0.132 0.000 0.919 232 L HN 0.171 nan 8.230 nan 0.000 0.442 233 Y N -0.273 120.165 120.300 0.229 0.000 2.468 233 Y HA 0.248 4.798 4.550 -0.000 0.000 0.268 233 Y C 1.693 177.829 175.900 0.393 0.000 1.177 233 Y CA 0.152 58.437 58.100 0.309 0.000 1.265 233 Y CB -0.020 38.641 38.460 0.335 0.000 1.103 233 Y HN 0.186 nan 8.280 nan 0.000 0.522 234 G N 1.830 110.873 108.800 0.404 0.000 2.249 234 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.273 234 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.273 234 G C 0.625 175.700 174.900 0.292 0.000 1.036 234 G CA 0.812 46.125 45.100 0.356 0.000 0.824 234 G HN 0.672 nan 8.290 nan 0.000 0.504 235 I N -2.933 117.698 120.570 0.102 0.000 3.856 235 I HA 0.754 4.923 4.170 -0.000 0.000 0.330 235 I C 1.023 176.829 176.117 -0.519 0.000 1.546 235 I CA -0.220 60.748 61.300 -0.553 0.000 1.132 235 I CB 0.428 38.182 38.000 -0.410 0.000 1.157 235 I HN 0.313 nan 8.210 nan 0.000 0.440 236 A N 1.909 124.683 122.820 -0.076 0.000 2.477 236 A HA 0.499 4.818 4.320 -0.000 0.000 0.246 236 A C 0.175 177.791 177.584 0.053 0.000 1.078 236 A CA -0.192 51.853 52.037 0.014 0.000 0.770 236 A CB 0.074 19.154 19.000 0.132 0.000 1.011 236 A HN 0.476 nan 8.150 nan 0.000 0.494 237 I N 2.174 122.728 120.570 -0.026 0.000 2.556 237 I HA -0.039 4.131 4.170 -0.000 0.000 0.284 237 I C 1.034 177.162 176.117 0.018 0.000 1.114 237 I CA 0.010 61.272 61.300 -0.062 0.000 1.418 237 I CB 0.352 38.179 38.000 -0.289 0.000 1.394 237 I HN 0.838 nan 8.210 nan 0.000 0.552 238 N N 8.293 127.019 118.700 0.043 0.000 2.294 238 N HA -0.036 4.704 4.740 -0.000 0.000 0.263 238 N C -1.451 174.060 175.510 0.003 0.000 1.281 238 N CA -0.901 52.171 53.050 0.038 0.000 0.846 238 N CB 0.762 39.260 38.487 0.018 0.000 1.061 238 N HN 0.394 nan 8.380 nan 0.000 0.478 239 P HA -0.161 nan 4.420 nan 0.000 0.231 239 P C 0.297 177.587 177.300 -0.016 0.000 1.158 239 P CA 0.873 63.976 63.100 0.006 0.000 0.763 239 P CB -0.019 31.689 31.700 0.013 0.000 0.805 240 N N 0.078 118.761 118.700 -0.029 0.000 2.409 240 N HA -0.087 4.653 4.740 -0.000 0.000 0.179 240 N C 0.591 176.040 175.510 -0.103 0.000 1.032 240 N CA 0.526 53.549 53.050 -0.046 0.000 0.898 240 N CB -0.444 38.021 38.487 -0.037 0.000 0.971 240 N HN -0.065 nan 8.380 nan 0.000 0.441 241 R N 1.824 122.226 120.500 -0.163 0.000 2.248 241 R HA 0.236 4.576 4.340 -0.000 0.000 0.337 241 R C -0.098 175.947 176.300 -0.424 0.000 1.085 241 R CA -0.337 55.514 56.100 -0.415 0.000 0.934 241 R CB 0.425 30.431 30.300 -0.490 0.000 1.034 241 R HN 0.206 nan 8.270 nan 0.000 0.465 242 V N 0.001 119.734 119.914 -0.302 0.000 3.102 242 V HA 0.646 4.765 4.120 -0.000 0.000 0.312 242 V C -0.951 175.352 176.094 0.348 0.000 1.135 242 V CA -1.294 61.049 62.300 0.070 0.000 1.022 242 V CB 2.514 34.377 31.823 0.067 0.000 1.056 242 V HN 0.427 nan 8.190 nan 0.000 0.436 243 F N 1.930 122.064 119.950 0.307 0.000 2.449 243 F HA 0.811 5.338 4.527 -0.000 0.000 0.342 243 F C -0.074 175.795 175.800 0.115 0.000 1.127 243 F CA -1.119 57.043 58.000 0.270 0.000 0.975 243 F CB 1.547 40.676 39.000 0.214 0.000 1.146 243 F HN 0.568 nan 8.300 nan 0.000 0.444 244 K N 4.389 124.584 120.400 -0.342 0.000 2.234 244 K HA 0.624 4.944 4.320 -0.000 0.000 0.282 244 K C -1.207 175.002 176.600 -0.651 0.000 1.039 244 K CA -0.264 55.815 56.287 -0.346 0.000 0.928 244 K CB 1.421 33.814 32.500 -0.178 0.000 1.039 244 K HN 0.429 nan 8.250 nan 0.000 0.470 245 V N 3.141 122.839 119.914 -0.362 0.000 2.638 245 V HA 0.303 4.423 4.120 -0.000 0.000 0.306 245 V C -0.352 175.686 176.094 -0.094 0.000 1.052 245 V CA -1.218 60.909 62.300 -0.288 0.000 0.885 245 V CB 1.807 33.573 31.823 -0.095 0.000 0.999 245 V HN 0.772 nan 8.190 nan 0.000 0.424 246 N N 2.116 120.767 118.700 -0.081 0.000 2.514 246 N HA 0.300 5.040 4.740 -0.000 0.000 0.277 246 N C -0.774 174.746 175.510 0.017 0.000 1.126 246 N CA 0.198 53.234 53.050 -0.023 0.000 0.978 246 N CB 1.695 40.166 38.487 -0.026 0.000 1.106 246 N HN 0.790 nan 8.380 nan 0.000 0.461 247 T N 1.873 116.454 114.554 0.045 0.000 2.909 247 T HA 0.376 4.726 4.350 -0.000 0.000 0.299 247 T C -0.216 174.501 174.700 0.028 0.000 1.073 247 T CA -0.698 61.446 62.100 0.073 0.000 0.999 247 T CB 0.681 69.659 68.868 0.183 0.000 1.098 247 T HN 0.565 nan 8.240 nan 0.000 0.477 248 N N 2.195 120.891 118.700 -0.006 0.000 2.177 248 N HA 0.208 4.948 4.740 -0.000 0.000 0.218 248 N C 1.475 176.896 175.510 -0.148 0.000 1.182 248 N CA 0.173 53.185 53.050 -0.063 0.000 0.882 248 N CB 0.774 39.225 38.487 -0.061 0.000 1.052 248 N HN 0.659 nan 8.380 nan 0.000 0.519 249 A N 0.074 122.794 122.820 -0.167 0.000 2.015 249 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 249 A C 0.026 177.155 177.584 -0.760 0.000 1.163 249 A CA 1.166 52.941 52.037 -0.435 0.000 0.646 249 A CB -0.138 18.605 19.000 -0.428 0.000 0.806 249 A HN 0.207 nan 8.150 nan 0.000 0.448 250 Y N -3.279 116.923 120.300 -0.164 0.000 2.545 250 Y HA 0.550 5.100 4.550 -0.000 0.000 0.348 250 Y C -0.542 175.257 175.900 -0.169 0.000 1.002 250 Y CA -1.564 56.432 58.100 -0.172 0.000 1.039 250 Y CB 0.746 39.132 38.460 -0.123 0.000 1.271 250 Y HN 0.132 nan 8.280 nan 0.000 0.467 251 Y N 1.175 121.560 120.300 0.142 0.000 2.497 251 Y HA 0.161 4.711 4.550 -0.000 0.000 0.334 251 Y C 0.934 176.874 175.900 0.065 0.000 1.199 251 Y CA 0.327 58.471 58.100 0.074 0.000 1.425 251 Y CB 0.467 38.959 38.460 0.053 0.000 1.291 251 Y HN 0.707 nan 8.280 nan 0.000 0.562 252 E N -0.765 119.559 120.200 0.207 0.000 3.673 252 E HA -0.218 4.132 4.350 -0.000 0.000 0.309 252 E C -0.943 175.702 176.600 0.076 0.000 0.819 252 E CA 0.873 57.343 56.400 0.116 0.000 1.111 252 E CB -0.853 28.905 29.700 0.097 0.000 1.561 252 E HN 0.402 nan 8.360 nan 0.000 0.450 253 M N -1.119 118.530 119.600 0.082 0.000 2.535 253 M HA 0.487 4.967 4.480 -0.000 0.000 0.314 253 M C 1.095 177.425 176.300 0.050 0.000 1.153 253 M CA -0.034 55.301 55.300 0.058 0.000 0.924 253 M CB 1.818 34.463 32.600 0.075 0.000 1.710 253 M HN 0.009 nan 8.290 nan 0.000 0.451 254 S N -0.898 114.824 115.700 0.037 0.000 2.684 254 S HA 0.521 4.991 4.470 -0.000 0.000 0.268 254 S C 0.425 175.041 174.600 0.027 0.000 1.075 254 S CA 0.128 58.345 58.200 0.027 0.000 1.184 254 S CB 0.790 64.001 63.200 0.019 0.000 1.129 254 S HN 0.905 nan 8.310 nan 0.000 0.630 255 G N 0.743 109.563 108.800 0.034 0.000 2.687 255 G HA2 0.687 4.646 3.960 -0.000 0.000 0.291 255 G HA3 0.687 4.646 3.960 -0.000 0.000 0.291 255 G C -2.374 172.563 174.900 0.061 0.000 1.420 255 G CA -0.691 44.430 45.100 0.034 0.000 0.796 255 G HN 0.504 nan 8.290 nan 0.000 0.485 256 L N -0.572 120.694 121.223 0.071 0.000 2.472 256 L HA 0.783 5.123 4.340 -0.000 0.000 0.260 256 L C -0.993 175.924 176.870 0.078 0.000 0.963 256 L CA -0.705 54.211 54.840 0.126 0.000 0.829 256 L CB 2.388 44.616 42.059 0.283 0.000 1.348 256 L HN 0.679 nan 8.230 nan 0.000 0.408 257 E N 3.189 123.438 120.200 0.082 0.000 2.191 257 E HA 0.656 5.006 4.350 -0.000 0.000 0.263 257 E C -1.639 175.008 176.600 0.079 0.000 0.881 257 E CA -0.778 55.656 56.400 0.057 0.000 0.757 257 E CB 1.720 31.443 29.700 0.040 0.000 1.147 257 E HN 0.560 nan 8.360 nan 0.000 0.414 258 V N 1.953 121.918 119.914 0.085 0.000 2.487 258 V HA 0.561 4.681 4.120 -0.000 0.000 0.298 258 V C 0.113 176.303 176.094 0.160 0.000 1.028 258 V CA -0.900 61.426 62.300 0.043 0.000 0.860 258 V CB 1.133 32.813 31.823 -0.239 0.000 0.991 258 V HN 0.678 nan 8.190 nan 0.000 0.427 259 S N 3.732 119.515 115.700 0.137 0.000 2.579 259 S HA 0.343 4.812 4.470 -0.000 0.000 0.275 259 S C 0.615 175.407 174.600 0.321 0.000 1.345 259 S CA -0.163 58.153 58.200 0.194 0.000 1.031 259 S CB 0.406 63.670 63.200 0.106 0.000 0.892 259 S HN 0.591 nan 8.310 nan 0.000 0.529 260 F N 0.948 120.926 119.950 0.046 0.000 2.216 260 F HA 0.027 4.554 4.527 -0.000 0.000 0.300 260 F C 2.546 178.331 175.800 -0.025 0.000 1.085 260 F CA 1.031 59.045 58.000 0.025 0.000 1.326 260 F CB -0.980 38.035 39.000 0.025 0.000 1.027 260 F HN 0.656 nan 8.300 nan 0.000 0.497 261 E N 0.437 120.737 120.200 0.166 0.000 2.058 261 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 261 E C 2.246 178.923 176.600 0.129 0.000 0.997 261 E CA 1.067 57.531 56.400 0.107 0.000 0.801 261 E CB -0.161 29.619 29.700 0.132 0.000 0.746 261 E HN 0.294 nan 8.360 nan 0.000 0.450 262 E N 0.506 120.782 120.200 0.126 0.000 2.051 262 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 262 E C 2.431 179.016 176.600 -0.024 0.000 0.991 262 E CA 0.576 56.987 56.400 0.019 0.000 0.799 262 E CB -0.362 29.354 29.700 0.027 0.000 0.748 262 E HN 0.290 nan 8.360 nan 0.000 0.449 263 L N 0.443 121.724 121.223 0.096 0.000 2.042 263 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 263 L C 2.872 179.794 176.870 0.087 0.000 1.076 263 L CA 1.333 56.266 54.840 0.155 0.000 0.749 263 L CB -0.506 41.554 42.059 0.002 0.000 0.893 263 L HN 0.100 nan 8.230 nan 0.000 0.432 264 R N 0.015 120.517 120.500 0.002 0.000 2.073 264 R HA -0.155 4.184 4.340 -0.000 0.000 0.234 264 R C 2.133 178.424 176.300 -0.016 0.000 1.134 264 R CA 2.077 58.155 56.100 -0.038 0.000 0.952 264 R CB -0.377 29.856 30.300 -0.111 0.000 0.850 264 R HN 0.241 nan 8.270 nan 0.000 0.433 265 T N 0.851 115.362 114.554 -0.073 0.000 2.833 265 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 265 T C 1.400 176.008 174.700 -0.153 0.000 1.054 265 T CA 1.287 63.242 62.100 -0.243 0.000 1.135 265 T CB -0.249 68.174 68.868 -0.741 0.000 0.869 265 T HN 0.139 nan 8.240 nan 0.000 0.466 266 F N 1.530 121.500 119.950 0.033 0.000 2.146 266 F HA 0.202 4.729 4.527 -0.000 0.000 0.298 266 F C 2.103 177.942 175.800 0.064 0.000 1.096 266 F CA 0.736 58.802 58.000 0.110 0.000 1.275 266 F CB -1.107 37.982 39.000 0.149 0.000 1.008 266 F HN 0.395 nan 8.300 nan 0.000 0.480 267 G N -0.796 108.135 108.800 0.217 0.000 2.593 267 G HA2 0.156 4.116 3.960 -0.000 0.000 0.237 267 G HA3 0.156 4.116 3.960 -0.000 0.000 0.237 267 G C 0.736 175.690 174.900 0.090 0.000 1.312 267 G CA -0.129 45.034 45.100 0.106 0.000 0.896 267 G HN 1.219 nan 8.290 nan 0.000 0.574 268 G N -1.015 107.815 108.800 0.050 0.000 2.652 268 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.318 268 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.318 268 G C 0.972 175.876 174.900 0.006 0.000 1.295 268 G CA 2.552 47.673 45.100 0.036 0.000 0.999 268 G HN 2.563 nan 8.290 nan 0.000 0.548 269 H N 1.030 120.043 119.070 -0.093 0.000 2.321 269 H HA -0.016 4.540 4.556 -0.000 0.000 0.300 269 H C 2.350 177.507 175.328 -0.286 0.000 1.087 269 H CA 2.503 58.437 56.048 -0.190 0.000 1.319 269 H CB -0.446 29.208 29.762 -0.180 0.000 1.379 269 H HN 0.470 nan 8.280 nan 0.000 0.501 270 D N 0.352 120.566 120.400 -0.309 0.000 2.149 270 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 270 D C 2.154 178.374 176.300 -0.134 0.000 0.990 270 D CA 1.434 55.348 54.000 -0.144 0.000 0.839 270 D CB -0.714 40.252 40.800 0.276 0.000 0.948 270 D HN 0.580 nan 8.370 nan 0.000 0.460 271 A N 0.667 123.424 122.820 -0.104 0.000 2.070 271 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 271 A C 1.890 179.345 177.584 -0.215 0.000 1.159 271 A CA 1.090 53.064 52.037 -0.105 0.000 0.656 271 A CB -0.346 18.624 19.000 -0.049 0.000 0.800 271 A HN 0.177 nan 8.150 nan 0.000 0.453 272 K N -1.160 119.035 120.400 -0.343 0.000 2.439 272 K HA 0.002 4.322 4.320 -0.000 0.000 0.197 272 K C 0.750 177.111 176.600 -0.398 0.000 1.041 272 K CA 0.636 56.714 56.287 -0.348 0.000 0.970 272 K CB -0.215 32.070 32.500 -0.358 0.000 0.773 272 K HN 0.468 nan 8.250 nan 0.000 0.479 273 F N 1.203 120.916 119.950 -0.396 0.000 2.604 273 F HA 0.037 4.564 4.527 -0.000 0.000 0.298 273 F C 0.943 176.371 175.800 -0.620 0.000 1.131 273 F CA 0.213 57.859 58.000 -0.590 0.000 1.457 273 F CB -0.197 38.234 39.000 -0.948 0.000 1.095 273 F HN -0.113 nan 8.300 nan 0.000 0.574 274 I N 0.557 120.910 120.570 -0.362 0.000 2.352 274 I HA 0.036 4.206 4.170 -0.000 0.000 0.290 274 I C 0.246 176.280 176.117 -0.138 0.000 1.036 274 I CA -0.644 60.418 61.300 -0.397 0.000 1.336 274 I CB 0.478 38.260 38.000 -0.363 0.000 1.407 274 I HN -0.141 nan 8.210 nan 0.000 0.497 275 D N 4.037 124.411 120.400 -0.045 0.000 2.400 275 D HA 0.004 4.644 4.640 -0.000 0.000 0.238 275 D C 1.086 177.397 176.300 0.019 0.000 1.157 275 D CA 0.381 54.387 54.000 0.011 0.000 0.889 275 D CB 1.149 41.983 40.800 0.057 0.000 1.199 275 D HN 0.447 nan 8.370 nan 0.000 0.436 276 S N 1.405 117.110 115.700 0.009 0.000 2.368 276 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 276 S C 1.950 176.552 174.600 0.003 0.000 1.030 276 S CA 0.574 58.781 58.200 0.010 0.000 0.999 276 S CB -0.257 62.945 63.200 0.003 0.000 0.844 276 S HN 0.483 nan 8.310 nan 0.000 0.459 277 L N 1.256 122.476 121.223 -0.006 0.000 2.012 277 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 277 L C 2.757 179.579 176.870 -0.080 0.000 1.073 277 L CA 1.388 56.208 54.840 -0.032 0.000 0.748 277 L CB -0.562 41.482 42.059 -0.025 0.000 0.891 277 L HN 0.377 nan 8.230 nan 0.000 0.431 278 Q N -0.483 119.274 119.800 -0.071 0.000 2.084 278 Q HA -0.275 4.065 4.340 -0.000 0.000 0.202 278 Q C 2.108 177.952 176.000 -0.259 0.000 0.978 278 Q CA 1.748 57.423 55.803 -0.213 0.000 0.844 278 Q CB -0.129 28.638 28.738 0.048 0.000 0.898 278 Q HN 0.471 nan 8.270 nan 0.000 0.426 279 E N 0.762 120.994 120.200 0.054 0.000 2.058 279 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 279 E C 1.678 178.370 176.600 0.154 0.000 0.997 279 E CA 1.216 57.753 56.400 0.229 0.000 0.801 279 E CB 0.124 29.925 29.700 0.167 0.000 0.746 279 E HN 0.300 nan 8.360 nan 0.000 0.450 280 N N 0.712 119.433 118.700 0.036 0.000 2.188 280 N HA -0.189 4.551 4.740 -0.000 0.000 0.184 280 N C 1.700 177.191 175.510 -0.032 0.000 1.018 280 N CA 1.051 54.105 53.050 0.008 0.000 0.858 280 N CB -0.305 38.171 38.487 -0.019 0.000 0.989 280 N HN 0.370 nan 8.380 nan 0.000 0.426 281 E N 0.243 120.363 120.200 -0.132 0.000 2.085 281 E HA -0.171 4.178 4.350 -0.000 0.000 0.194 281 E C 1.343 177.870 176.600 -0.123 0.000 0.994 281 E CA 1.006 57.283 56.400 -0.205 0.000 0.801 281 E CB -0.048 29.408 29.700 -0.406 0.000 0.743 281 E HN 0.169 nan 8.360 nan 0.000 0.453 282 F N 0.917 120.915 119.950 0.080 0.000 2.113 282 F HA -0.043 4.484 4.527 -0.000 0.000 0.297 282 F C 2.732 178.620 175.800 0.146 0.000 1.103 282 F CA 1.303 59.393 58.000 0.151 0.000 1.248 282 F CB -0.878 38.325 39.000 0.339 0.000 0.999 282 F HN -0.002 nan 8.300 nan 0.000 0.475 283 R N 0.295 120.918 120.500 0.205 0.000 2.091 283 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 283 R C 2.255 178.522 176.300 -0.055 0.000 1.136 283 R CA 1.144 57.121 56.100 -0.205 0.000 0.959 283 R CB -0.513 29.680 30.300 -0.178 0.000 0.856 283 R HN 0.238 nan 8.270 nan 0.000 0.437 284 L N 0.221 121.437 121.223 -0.011 0.000 2.093 284 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 284 L C 1.908 178.787 176.870 0.014 0.000 1.085 284 L CA 1.689 56.522 54.840 -0.011 0.000 0.755 284 L CB -0.960 41.090 42.059 -0.015 0.000 0.904 284 L HN 0.251 nan 8.230 nan 0.000 0.435 285 Y N 0.035 120.256 120.300 -0.132 0.000 2.097 285 Y HA -0.325 4.225 4.550 -0.000 0.000 0.282 285 Y C 2.491 178.223 175.900 -0.279 0.000 1.152 285 Y CA 2.187 60.142 58.100 -0.241 0.000 1.136 285 Y CB -0.655 37.589 38.460 -0.359 0.000 0.975 285 Y HN 0.188 nan 8.280 nan 0.000 0.498 286 Y N -1.615 118.751 120.300 0.110 0.000 2.352 286 Y HA -0.202 4.348 4.550 -0.000 0.000 0.292 286 Y C 2.311 178.052 175.900 -0.265 0.000 1.136 286 Y CA 1.241 59.362 58.100 0.034 0.000 1.227 286 Y CB -1.290 37.331 38.460 0.270 0.000 0.991 286 Y HN 0.361 nan 8.280 nan 0.000 0.545 287 Y N 1.078 121.030 120.300 -0.581 0.000 2.181 287 Y HA -0.248 4.301 4.550 -0.000 0.000 0.288 287 Y C 1.716 177.271 175.900 -0.574 0.000 1.146 287 Y CA 1.786 59.127 58.100 -1.266 0.000 1.164 287 Y CB -0.869 36.938 38.460 -1.088 0.000 0.982 287 Y HN 0.154 nan 8.280 nan 0.000 0.515 288 N N -0.418 117.991 118.700 -0.486 0.000 2.188 288 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 288 N C 1.694 176.995 175.510 -0.349 0.000 1.018 288 N CA 0.806 53.585 53.050 -0.451 0.000 0.858 288 N CB -0.028 38.273 38.487 -0.311 0.000 0.989 288 N HN 0.136 nan 8.380 nan 0.000 0.426 289 K N 0.570 120.811 120.400 -0.264 0.000 2.097 289 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 289 K C 1.516 178.124 176.600 0.013 0.000 1.049 289 K CA 0.968 57.196 56.287 -0.098 0.000 0.933 289 K CB -0.435 32.103 32.500 0.065 0.000 0.717 289 K HN 0.176 nan 8.250 nan 0.000 0.442 290 F N 1.735 121.523 119.950 -0.269 0.000 2.234 290 F HA -0.084 4.442 4.527 -0.000 0.000 0.299 290 F C 2.095 177.675 175.800 -0.366 0.000 1.087 290 F CA 1.015 58.831 58.000 -0.306 0.000 1.340 290 F CB -0.287 38.642 39.000 -0.119 0.000 1.031 290 F HN 0.007 nan 8.300 nan 0.000 0.500 291 K N -0.134 120.118 120.400 -0.246 0.000 2.097 291 K HA -0.138 4.181 4.320 -0.000 0.000 0.205 291 K C 1.611 178.093 176.600 -0.197 0.000 1.050 291 K CA 1.422 57.546 56.287 -0.271 0.000 0.938 291 K CB -0.232 32.025 32.500 -0.404 0.000 0.718 291 K HN 0.124 nan 8.250 nan 0.000 0.442 292 D N 1.098 121.381 120.400 -0.195 0.000 2.144 292 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 292 D C 1.878 178.076 176.300 -0.169 0.000 0.984 292 D CA 0.985 54.897 54.000 -0.146 0.000 0.834 292 D CB -0.137 40.589 40.800 -0.124 0.000 0.955 292 D HN 0.178 nan 8.370 nan 0.000 0.465 293 I N 1.181 121.572 120.570 -0.298 0.000 2.202 293 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 293 I C 2.474 178.391 176.117 -0.333 0.000 1.091 293 I CA 1.000 61.985 61.300 -0.525 0.000 1.368 293 I CB -0.213 37.200 38.000 -0.979 0.000 1.058 293 I HN -0.076 nan 8.210 nan 0.000 0.410 294 A N -0.254 122.429 122.820 -0.229 0.000 1.978 294 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 294 A C 2.478 180.091 177.584 0.048 0.000 1.170 294 A CA 2.259 54.280 52.037 -0.026 0.000 0.636 294 A CB -0.761 18.244 19.000 0.008 0.000 0.810 294 A HN 0.435 nan 8.150 nan 0.000 0.448 295 S N -1.039 114.648 115.700 -0.022 0.000 2.368 295 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 295 S C 2.054 176.671 174.600 0.028 0.000 1.029 295 S CA 2.164 60.364 58.200 -0.000 0.000 0.988 295 S CB -0.624 62.557 63.200 -0.031 0.000 0.838 295 S HN 0.591 nan 8.310 nan 0.000 0.462 296 T N 2.737 117.301 114.554 0.018 0.000 2.746 296 T HA 0.039 4.389 4.350 -0.000 0.000 0.267 296 T C 1.707 176.492 174.700 0.142 0.000 1.039 296 T CA 1.403 63.551 62.100 0.080 0.000 1.142 296 T CB -0.370 68.557 68.868 0.098 0.000 0.866 296 T HN 0.324 nan 8.240 nan 0.000 0.444 297 L N 1.091 122.419 121.223 0.175 0.000 2.141 297 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 297 L C 2.429 179.413 176.870 0.190 0.000 1.094 297 L CA 0.824 55.834 54.840 0.284 0.000 0.763 297 L CB -0.494 41.842 42.059 0.463 0.000 0.908 297 L HN 0.214 nan 8.230 nan 0.000 0.437 298 N N 0.343 119.114 118.700 0.117 0.000 2.331 298 N HA -0.119 4.621 4.740 -0.000 0.000 0.180 298 N C 1.449 176.965 175.510 0.009 0.000 1.019 298 N CA 1.035 54.089 53.050 0.006 0.000 0.881 298 N CB 0.028 38.513 38.487 -0.003 0.000 0.972 298 N HN 0.396 nan 8.380 nan 0.000 0.435 299 K N 0.345 120.770 120.400 0.041 0.000 2.393 299 K HA 0.249 4.569 4.320 -0.000 0.000 0.193 299 K C 0.341 176.970 176.600 0.048 0.000 1.026 299 K CA -0.197 56.112 56.287 0.036 0.000 1.064 299 K CB 0.575 33.099 32.500 0.039 0.000 0.833 299 K HN 0.008 nan 8.250 nan 0.000 0.521 300 A N 1.967 124.829 122.820 0.070 0.000 2.491 300 A HA 0.054 4.374 4.320 -0.000 0.000 0.261 300 A C 0.644 178.260 177.584 0.054 0.000 1.101 300 A CA 0.064 52.148 52.037 0.078 0.000 0.772 300 A CB 0.301 19.370 19.000 0.116 0.000 1.043 300 A HN 0.050 nan 8.150 nan 0.000 0.501 301 K N 1.155 121.584 120.400 0.048 0.000 2.399 301 K HA 0.137 4.457 4.320 -0.000 0.000 0.196 301 K C 0.566 177.190 176.600 0.040 0.000 1.103 301 K CA 1.073 57.381 56.287 0.035 0.000 0.986 301 K CB 0.186 32.703 32.500 0.028 0.000 0.952 301 K HN 0.822 nan 8.250 nan 0.000 0.541 302 S N -0.153 115.579 115.700 0.052 0.000 2.685 302 S HA 0.728 5.197 4.470 -0.000 0.000 0.282 302 S C -0.866 173.782 174.600 0.081 0.000 1.159 302 S CA -0.857 57.377 58.200 0.057 0.000 0.833 302 S CB 2.025 65.254 63.200 0.049 0.000 1.151 302 S HN 0.114 nan 8.310 nan 0.000 0.485 303 I N 1.133 121.758 120.570 0.090 0.000 2.752 303 I HA 0.719 4.889 4.170 -0.000 0.000 0.295 303 I C -1.672 174.533 176.117 0.146 0.000 1.219 303 I CA -1.031 60.355 61.300 0.143 0.000 1.030 303 I CB 2.009 40.085 38.000 0.128 0.000 1.259 303 I HN 0.912 nan 8.210 nan 0.000 0.423 304 V N 2.925 122.956 119.914 0.195 0.000 2.876 304 V HA 0.971 5.091 4.120 -0.000 0.000 0.312 304 V C 0.336 176.549 176.094 0.198 0.000 1.085 304 V CA 0.301 62.688 62.300 0.145 0.000 0.945 304 V CB 1.133 33.002 31.823 0.077 0.000 1.017 304 V HN 1.298 nan 8.190 nan 0.000 0.428 305 G N 1.261 110.147 108.800 0.143 0.000 2.157 305 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.239 305 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.239 305 G C 0.244 175.284 174.900 0.235 0.000 0.982 305 G CA 0.510 45.694 45.100 0.139 0.000 0.650 305 G HN 1.682 nan 8.290 nan 0.000 0.527 306 T N -1.247 113.450 114.554 0.238 0.000 2.894 306 T HA 0.579 4.929 4.350 -0.000 0.000 0.309 306 T C 1.576 176.312 174.700 0.060 0.000 1.208 306 T CA 1.138 63.347 62.100 0.182 0.000 1.016 306 T CB 1.198 70.200 68.868 0.223 0.000 1.192 306 T HN 0.828 nan 8.240 nan 0.000 0.491 307 T N 0.815 115.376 114.554 0.011 0.000 2.995 307 T HA 0.329 4.679 4.350 -0.000 0.000 0.269 307 T C 1.042 175.696 174.700 -0.078 0.000 1.091 307 T CA 0.537 62.617 62.100 -0.032 0.000 1.128 307 T CB -0.268 68.570 68.868 -0.048 0.000 0.891 307 T HN 0.799 nan 8.240 nan 0.000 0.492 308 A N 2.191 124.942 122.820 -0.115 0.000 2.351 308 A HA 0.587 4.907 4.320 -0.000 0.000 0.257 308 A C 0.831 178.354 177.584 -0.101 0.000 1.087 308 A CA -0.279 51.639 52.037 -0.198 0.000 0.798 308 A CB 0.231 19.044 19.000 -0.312 0.000 1.033 308 A HN 0.669 nan 8.150 nan 0.000 0.488 309 S N 1.004 116.656 115.700 -0.080 0.000 2.603 309 S HA 0.244 4.714 4.470 -0.000 0.000 0.268 309 S C 1.017 175.637 174.600 0.034 0.000 1.317 309 S CA -0.052 58.144 58.200 -0.006 0.000 1.012 309 S CB 0.605 63.812 63.200 0.012 0.000 0.926 309 S HN 1.193 nan 8.310 nan 0.000 0.539 310 L N 1.324 122.567 121.223 0.034 0.000 2.012 310 L HA -0.092 4.247 4.340 -0.000 0.000 0.210 310 L C 2.754 179.665 176.870 0.068 0.000 1.073 310 L CA 2.144 57.011 54.840 0.045 0.000 0.748 310 L CB -1.309 40.778 42.059 0.047 0.000 0.891 310 L HN 1.008 nan 8.230 nan 0.000 0.431 311 Q N -1.871 117.974 119.800 0.074 0.000 2.096 311 Q HA -0.300 4.040 4.340 -0.000 0.000 0.204 311 Q C 2.304 178.366 176.000 0.103 0.000 0.982 311 Q CA 2.248 58.103 55.803 0.088 0.000 0.850 311 Q CB -0.442 28.340 28.738 0.073 0.000 0.901 311 Q HN 0.686 nan 8.270 nan 0.000 0.422 312 Y N 0.045 120.325 120.300 -0.034 0.000 2.145 312 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 312 Y C 1.970 177.789 175.900 -0.135 0.000 1.145 312 Y CA 1.617 59.673 58.100 -0.074 0.000 1.148 312 Y CB -0.056 38.347 38.460 -0.095 0.000 0.981 312 Y HN 0.144 nan 8.280 nan 0.000 0.507 313 M N 0.427 120.032 119.600 0.008 0.000 2.229 313 M HA -0.163 4.317 4.480 -0.000 0.000 0.264 313 M C 1.904 178.119 176.300 -0.142 0.000 1.063 313 M CA 1.547 56.717 55.300 -0.216 0.000 1.114 313 M CB -0.877 31.555 32.600 -0.282 0.000 1.387 313 M HN 0.285 nan 8.290 nan 0.000 0.420 314 K N -0.136 120.293 120.400 0.048 0.000 2.155 314 K HA -0.093 4.226 4.320 -0.000 0.000 0.203 314 K C 1.837 178.503 176.600 0.111 0.000 1.052 314 K CA 0.873 57.308 56.287 0.248 0.000 0.948 314 K CB -0.212 32.520 32.500 0.387 0.000 0.728 314 K HN 0.401 nan 8.250 nan 0.000 0.448 315 N N 0.985 119.666 118.700 -0.030 0.000 2.244 315 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 315 N C 1.700 177.009 175.510 -0.335 0.000 1.016 315 N CA 0.710 53.675 53.050 -0.142 0.000 0.866 315 N CB 0.223 38.618 38.487 -0.153 0.000 0.980 315 N HN -0.076 nan 8.380 nan 0.000 0.430 316 V N 0.839 120.425 119.914 -0.546 0.000 2.287 316 V HA -0.216 3.903 4.120 -0.000 0.000 0.248 316 V C 1.769 177.501 176.094 -0.603 0.000 1.053 316 V CA 1.604 63.486 62.300 -0.696 0.000 1.027 316 V CB -0.705 30.523 31.823 -0.992 0.000 0.646 316 V HN 0.225 nan 8.190 nan 0.000 0.447 317 F N 0.288 120.144 119.950 -0.157 0.000 2.367 317 F HA -0.004 4.523 4.527 -0.000 0.000 0.298 317 F C 2.284 178.012 175.800 -0.120 0.000 1.094 317 F CA 1.262 59.224 58.000 -0.062 0.000 1.409 317 F CB -0.585 38.532 39.000 0.195 0.000 1.064 317 F HN 0.083 nan 8.300 nan 0.000 0.528 318 K N 1.050 121.329 120.400 -0.201 0.000 2.057 318 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 318 K C 1.681 178.183 176.600 -0.163 0.000 1.049 318 K CA 1.813 57.855 56.287 -0.407 0.000 0.931 318 K CB -0.147 31.968 32.500 -0.642 0.000 0.714 318 K HN 0.307 nan 8.250 nan 0.000 0.440 319 E N 0.520 120.624 120.200 -0.160 0.000 2.107 319 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 319 E C 2.072 178.622 176.600 -0.083 0.000 0.982 319 E CA 0.841 57.177 56.400 -0.106 0.000 0.809 319 E CB 0.029 29.646 29.700 -0.138 0.000 0.756 319 E HN 0.299 nan 8.360 nan 0.000 0.459 320 K N 0.643 120.941 120.400 -0.170 0.000 2.026 320 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 320 K C 1.162 177.638 176.600 -0.207 0.000 1.048 320 K CA 1.334 57.462 56.287 -0.265 0.000 0.929 320 K CB -0.051 32.126 32.500 -0.539 0.000 0.713 320 K HN 0.124 nan 8.250 nan 0.000 0.439 321 Y N 0.793 121.129 120.300 0.060 0.000 2.461 321 Y HA 0.274 4.824 4.550 -0.000 0.000 0.277 321 Y C 0.088 176.104 175.900 0.192 0.000 1.182 321 Y CA -0.053 58.102 58.100 0.092 0.000 1.276 321 Y CB 0.022 38.359 38.460 -0.205 0.000 1.087 321 Y HN 0.017 nan 8.280 nan 0.000 0.519 322 L N 0.336 121.681 121.223 0.203 0.000 3.660 322 L HA -0.293 4.047 4.340 -0.000 0.000 0.440 322 L C -0.518 176.457 176.870 0.175 0.000 1.262 322 L CA 0.127 55.066 54.840 0.165 0.000 0.837 322 L CB -1.718 40.453 42.059 0.186 0.000 1.689 322 L HN 0.243 nan 8.230 nan 0.000 0.890 323 L N -0.697 120.592 121.223 0.111 0.000 2.453 323 L HA 0.308 4.648 4.340 -0.000 0.000 0.261 323 L C 1.049 177.973 176.870 0.091 0.000 1.179 323 L CA 0.005 54.898 54.840 0.089 0.000 0.813 323 L CB 1.200 43.227 42.059 -0.053 0.000 1.110 323 L HN 0.109 nan 8.230 nan 0.000 0.466 324 S N 0.706 116.493 115.700 0.145 0.000 2.554 324 S HA 0.281 4.751 4.470 -0.000 0.000 0.278 324 S C -0.386 174.358 174.600 0.240 0.000 1.242 324 S CA -0.592 57.702 58.200 0.158 0.000 1.051 324 S CB 1.334 64.617 63.200 0.138 0.000 0.986 324 S HN 0.555 nan 8.310 nan 0.000 0.502 325 E N 2.311 122.649 120.200 0.229 0.000 2.216 325 E HA 0.285 4.635 4.350 -0.000 0.000 0.260 325 E C -1.145 175.534 176.600 0.132 0.000 0.880 325 E CA -0.815 55.745 56.400 0.266 0.000 0.765 325 E CB 0.696 30.610 29.700 0.357 0.000 1.174 325 E HN 0.657 nan 8.360 nan 0.000 0.417 326 D N 2.111 122.562 120.400 0.085 0.000 2.398 326 D HA -0.025 4.615 4.640 -0.000 0.000 0.247 326 D C 1.261 177.577 176.300 0.027 0.000 1.227 326 D CA 0.033 54.063 54.000 0.049 0.000 0.980 326 D CB 0.560 41.380 40.800 0.033 0.000 1.106 326 D HN 0.430 nan 8.370 nan 0.000 0.493 327 T N -3.314 111.253 114.554 0.021 0.000 2.946 327 T HA -0.171 4.179 4.350 -0.000 0.000 0.271 327 T C 1.454 176.152 174.700 -0.003 0.000 1.104 327 T CA 1.112 63.219 62.100 0.012 0.000 1.114 327 T CB -0.706 68.169 68.868 0.012 0.000 0.867 327 T HN 0.453 nan 8.240 nan 0.000 0.513 328 S N -0.010 115.682 115.700 -0.014 0.000 2.556 328 S HA 0.494 4.964 4.470 -0.000 0.000 0.216 328 S C 1.751 176.312 174.600 -0.065 0.000 0.970 328 S CA 0.113 58.295 58.200 -0.031 0.000 0.912 328 S CB -0.341 62.842 63.200 -0.029 0.000 0.790 328 S HN 1.140 nan 8.310 nan 0.000 0.504 329 G N 1.395 110.150 108.800 -0.075 0.000 2.143 329 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.248 329 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.248 329 G C -0.124 174.576 174.900 -0.333 0.000 0.991 329 G CA 0.369 45.374 45.100 -0.159 0.000 0.689 329 G HN 0.727 nan 8.290 nan 0.000 0.522 330 K N -0.124 120.146 120.400 -0.217 0.000 2.143 330 K HA 0.649 4.969 4.320 -0.000 0.000 0.272 330 K C -0.330 176.196 176.600 -0.122 0.000 1.001 330 K CA -0.808 55.338 56.287 -0.235 0.000 0.915 330 K CB 0.310 32.757 32.500 -0.088 0.000 1.047 330 K HN -0.075 nan 8.250 nan 0.000 0.458 331 F N 1.233 121.200 119.950 0.028 0.000 2.397 331 F HA 0.356 4.883 4.527 -0.000 0.000 0.331 331 F C 0.500 176.315 175.800 0.025 0.000 1.090 331 F CA -0.599 57.422 58.000 0.035 0.000 1.065 331 F CB 1.753 40.778 39.000 0.041 0.000 1.184 331 F HN 0.560 nan 8.300 nan 0.000 0.499 332 S N 0.081 115.932 115.700 0.252 0.000 2.579 332 S HA 0.751 5.221 4.470 -0.000 0.000 0.272 332 S C -1.508 173.174 174.600 0.137 0.000 1.141 332 S CA -0.971 57.314 58.200 0.142 0.000 0.843 332 S CB 1.408 64.676 63.200 0.112 0.000 1.122 332 S HN 0.299 nan 8.310 nan 0.000 0.468 333 V N 2.483 122.459 119.914 0.103 0.000 2.406 333 V HA 0.356 4.476 4.120 -0.000 0.000 0.272 333 V C -0.014 176.214 176.094 0.224 0.000 1.043 333 V CA -0.414 61.986 62.300 0.167 0.000 0.915 333 V CB 1.094 32.958 31.823 0.067 0.000 0.988 333 V HN 0.973 nan 8.190 nan 0.000 0.466 334 D N 4.503 125.051 120.400 0.247 0.000 2.316 334 D HA 0.159 4.799 4.640 -0.000 0.000 0.245 334 D C 1.029 177.484 176.300 0.259 0.000 1.171 334 D CA -0.266 53.862 54.000 0.213 0.000 0.856 334 D CB 1.233 42.135 40.800 0.170 0.000 1.090 334 D HN 0.474 nan 8.370 nan 0.000 0.476 335 K N 2.712 123.232 120.400 0.199 0.000 2.074 335 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 335 K C 1.955 178.624 176.600 0.115 0.000 1.048 335 K CA 1.222 57.569 56.287 0.100 0.000 0.926 335 K CB 0.111 32.581 32.500 -0.050 0.000 0.713 335 K HN 0.495 nan 8.250 nan 0.000 0.444 336 L N 0.874 122.154 121.223 0.095 0.000 2.027 336 L HA -0.187 4.153 4.340 -0.000 0.000 0.206 336 L C 2.407 179.335 176.870 0.097 0.000 1.074 336 L CA 1.075 55.959 54.840 0.074 0.000 0.745 336 L CB -0.375 41.716 42.059 0.053 0.000 0.898 336 L HN 0.067 nan 8.230 nan 0.000 0.433 337 K N -0.193 120.288 120.400 0.135 0.000 2.057 337 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 337 K C 2.079 178.778 176.600 0.164 0.000 1.049 337 K CA 1.496 57.866 56.287 0.139 0.000 0.931 337 K CB -0.639 31.961 32.500 0.168 0.000 0.714 337 K HN 0.156 nan 8.250 nan 0.000 0.440 338 F N 2.964 122.991 119.950 0.129 0.000 2.095 338 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 338 F C 1.705 177.549 175.800 0.074 0.000 1.104 338 F CA 1.672 59.752 58.000 0.134 0.000 1.232 338 F CB -0.142 38.962 39.000 0.172 0.000 0.987 338 F HN 0.027 nan 8.300 nan 0.000 0.475 339 D N 0.460 120.911 120.400 0.084 0.000 2.123 339 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 339 D C 2.186 178.446 176.300 -0.067 0.000 0.992 339 D CA 1.413 55.412 54.000 -0.002 0.000 0.833 339 D CB -0.295 40.535 40.800 0.048 0.000 0.954 339 D HN 0.382 nan 8.370 nan 0.000 0.455 340 K N -0.076 120.293 120.400 -0.052 0.000 2.097 340 K HA -0.089 4.230 4.320 -0.000 0.000 0.205 340 K C 2.030 178.546 176.600 -0.140 0.000 1.050 340 K CA 0.320 56.561 56.287 -0.076 0.000 0.938 340 K CB -0.081 32.395 32.500 -0.040 0.000 0.718 340 K HN 0.052 nan 8.250 nan 0.000 0.442 341 L N 0.199 121.329 121.223 -0.154 0.000 2.044 341 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 341 L C 2.171 178.859 176.870 -0.304 0.000 1.075 341 L CA 1.592 56.313 54.840 -0.197 0.000 0.747 341 L CB -0.684 41.319 42.059 -0.093 0.000 0.903 341 L HN 0.116 nan 8.230 nan 0.000 0.435 342 Y N 0.590 120.551 120.300 -0.565 0.000 2.181 342 Y HA -0.280 4.270 4.550 -0.000 0.000 0.288 342 Y C 2.709 178.403 175.900 -0.343 0.000 1.146 342 Y CA 2.413 60.179 58.100 -0.557 0.000 1.164 342 Y CB -0.160 37.838 38.460 -0.770 0.000 0.982 342 Y HN 0.277 nan 8.280 nan 0.000 0.515 343 K N -0.097 120.181 120.400 -0.204 0.000 2.057 343 K HA -0.241 4.079 4.320 -0.000 0.000 0.207 343 K C 2.320 178.723 176.600 -0.328 0.000 1.049 343 K CA 1.699 57.859 56.287 -0.211 0.000 0.931 343 K CB -0.297 32.135 32.500 -0.112 0.000 0.714 343 K HN 0.453 nan 8.250 nan 0.000 0.440 344 M N 0.673 120.042 119.600 -0.384 0.000 2.132 344 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 344 M C 1.756 177.563 176.300 -0.822 0.000 1.065 344 M CA 1.437 56.387 55.300 -0.582 0.000 1.122 344 M CB 0.048 32.312 32.600 -0.561 0.000 1.365 344 M HN 0.169 nan 8.290 nan 0.000 0.411 345 L N -0.552 120.306 121.223 -0.609 0.000 2.217 345 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 345 L C 2.347 179.104 176.870 -0.188 0.000 1.107 345 L CA 1.644 56.259 54.840 -0.375 0.000 0.783 345 L CB -0.662 41.215 42.059 -0.303 0.000 0.919 345 L HN 0.520 nan 8.230 nan 0.000 0.442 346 T N -5.624 108.690 114.554 -0.400 0.000 2.990 346 T HA 0.113 4.463 4.350 -0.000 0.000 0.249 346 T C 1.409 175.980 174.700 -0.215 0.000 1.039 346 T CA -0.064 61.824 62.100 -0.353 0.000 1.036 346 T CB 0.333 68.787 68.868 -0.690 0.000 0.994 346 T HN 0.265 nan 8.240 nan 0.000 0.489 347 E N 0.318 120.382 120.200 -0.227 0.000 2.399 347 E HA 0.372 4.722 4.350 -0.000 0.000 0.205 347 E C 1.703 178.221 176.600 -0.136 0.000 0.906 347 E CA 0.045 56.356 56.400 -0.147 0.000 0.998 347 E CB 0.483 30.105 29.700 -0.130 0.000 1.002 347 E HN 0.414 nan 8.360 nan 0.000 0.501 348 I N 0.462 120.900 120.570 -0.219 0.000 2.429 348 I HA -0.080 4.090 4.170 -0.000 0.000 0.247 348 I C 0.278 176.330 176.117 -0.108 0.000 1.099 348 I CA 0.441 61.617 61.300 -0.207 0.000 1.422 348 I CB 0.204 38.009 38.000 -0.324 0.000 1.112 348 I HN 0.002 nan 8.210 nan 0.000 0.430 349 Y N 3.252 123.456 120.300 -0.159 0.000 2.594 349 Y HA 0.244 4.794 4.550 -0.000 0.000 0.344 349 Y C 0.728 176.596 175.900 -0.053 0.000 1.185 349 Y CA -1.065 56.961 58.100 -0.124 0.000 1.565 349 Y CB -0.972 37.433 38.460 -0.091 0.000 1.415 349 Y HN 0.077 nan 8.280 nan 0.000 0.488 350 T N -2.481 112.147 114.554 0.124 0.000 2.883 350 T HA 0.293 4.643 4.350 -0.000 0.000 0.301 350 T C 0.860 175.693 174.700 0.223 0.000 1.158 350 T CA -0.936 61.231 62.100 0.112 0.000 1.007 350 T CB 2.188 71.097 68.868 0.069 0.000 1.186 350 T HN 0.459 nan 8.240 nan 0.000 0.499 351 E N 0.524 120.854 120.200 0.217 0.000 2.058 351 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 351 E C 1.339 178.110 176.600 0.284 0.000 0.997 351 E CA 1.995 58.581 56.400 0.310 0.000 0.801 351 E CB -0.193 29.752 29.700 0.408 0.000 0.746 351 E HN 0.814 nan 8.360 nan 0.000 0.450 352 D N -0.030 120.500 120.400 0.216 0.000 2.123 352 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 352 D C 1.718 178.096 176.300 0.130 0.000 0.992 352 D CA 1.429 55.519 54.000 0.151 0.000 0.833 352 D CB -0.114 40.751 40.800 0.108 0.000 0.954 352 D HN 0.135 nan 8.370 nan 0.000 0.455 353 N N -0.790 117.967 118.700 0.096 0.000 2.244 353 N HA -0.107 4.632 4.740 -0.000 0.000 0.183 353 N C 1.467 176.991 175.510 0.023 0.000 1.016 353 N CA 0.479 53.559 53.050 0.050 0.000 0.866 353 N CB -0.343 38.112 38.487 -0.053 0.000 0.980 353 N HN 0.271 nan 8.380 nan 0.000 0.430 354 F N 0.599 120.547 119.950 -0.004 0.000 2.259 354 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 354 F C 2.259 178.070 175.800 0.017 0.000 1.088 354 F CA 0.401 58.314 58.000 -0.144 0.000 1.358 354 F CB -0.359 38.576 39.000 -0.108 0.000 1.040 354 F HN -0.182 nan 8.300 nan 0.000 0.505 355 V N 0.031 120.122 119.914 0.296 0.000 2.343 355 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 355 V C 2.220 178.442 176.094 0.213 0.000 1.051 355 V CA 1.826 64.286 62.300 0.266 0.000 1.036 355 V CB -0.529 31.394 31.823 0.167 0.000 0.654 355 V HN 0.267 nan 8.190 nan 0.000 0.451 356 K N -0.858 119.637 120.400 0.158 0.000 2.057 356 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 356 K C 2.064 178.697 176.600 0.056 0.000 1.050 356 K CA 1.529 57.870 56.287 0.090 0.000 0.935 356 K CB -0.299 32.222 32.500 0.036 0.000 0.715 356 K HN 0.345 nan 8.250 nan 0.000 0.439 357 F N -0.119 119.766 119.950 -0.108 0.000 2.186 357 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 357 F C 1.842 177.617 175.800 -0.041 0.000 1.090 357 F CA 1.160 59.058 58.000 -0.169 0.000 1.307 357 F CB -0.145 38.615 39.000 -0.399 0.000 1.019 357 F HN -0.070 nan 8.300 nan 0.000 0.489 358 F N 0.010 120.129 119.950 0.282 0.000 2.512 358 F HA 0.049 4.575 4.527 -0.000 0.000 0.296 358 F C 1.291 177.199 175.800 0.179 0.000 1.110 358 F CA 0.389 58.513 58.000 0.207 0.000 1.446 358 F CB -0.743 38.375 39.000 0.197 0.000 1.092 358 F HN -0.175 nan 8.300 nan 0.000 0.554 359 K N 1.104 121.714 120.400 0.350 0.000 3.372 359 K HA -0.134 4.185 4.320 -0.000 0.000 0.272 359 K C -1.074 175.795 176.600 0.448 0.000 1.037 359 K CA 0.420 56.907 56.287 0.333 0.000 0.777 359 K CB -1.253 31.403 32.500 0.261 0.000 1.347 359 K HN 0.166 nan 8.250 nan 0.000 0.460 360 V N -1.309 118.777 119.914 0.287 0.000 3.126 360 V HA 0.749 4.869 4.120 -0.000 0.000 0.314 360 V C -0.176 175.635 176.094 -0.471 0.000 1.138 360 V CA -1.371 60.978 62.300 0.083 0.000 1.034 360 V CB 1.781 33.710 31.823 0.177 0.000 1.075 360 V HN 0.231 nan 8.190 nan 0.000 0.442 361 L N 2.687 123.428 121.223 -0.803 0.000 2.371 361 L HA 0.699 5.039 4.340 -0.000 0.000 0.272 361 L C -0.298 176.502 176.870 -0.117 0.000 1.124 361 L CA 0.730 55.115 54.840 -0.758 0.000 0.816 361 L CB 0.706 42.324 42.059 -0.736 0.000 1.129 361 L HN 1.116 nan 8.230 nan 0.000 0.448 362 N N 0.746 119.358 118.700 -0.146 0.000 2.859 362 N HA 0.438 5.178 4.740 -0.000 0.000 0.250 362 N C -1.476 173.752 175.510 -0.471 0.000 1.341 362 N CA -0.888 51.977 53.050 -0.308 0.000 0.881 362 N CB 1.331 39.745 38.487 -0.122 0.000 1.516 362 N HN 0.600 nan 8.380 nan 0.000 0.503 363 R N 0.850 120.905 120.500 -0.742 0.000 2.698 363 R HA 0.215 4.555 4.340 -0.000 0.000 0.266 363 R C 0.086 176.228 176.300 -0.263 0.000 1.026 363 R CA -0.030 55.774 56.100 -0.493 0.000 1.102 363 R CB 0.499 30.517 30.300 -0.470 0.000 0.978 363 R HN 0.430 nan 8.270 nan 0.000 0.436 364 K N -0.129 120.154 120.400 -0.195 0.000 2.284 364 K HA 0.087 4.407 4.320 -0.000 0.000 0.198 364 K C 0.056 176.576 176.600 -0.133 0.000 1.048 364 K CA 1.032 57.239 56.287 -0.133 0.000 0.987 364 K CB 0.697 33.131 32.500 -0.111 0.000 0.800 364 K HN 0.753 nan 8.250 nan 0.000 0.486 365 T N -1.735 112.694 114.554 -0.207 0.000 2.853 365 T HA 0.225 4.575 4.350 -0.000 0.000 0.311 365 T C 0.103 174.566 174.700 -0.395 0.000 1.307 365 T CA -0.828 61.130 62.100 -0.236 0.000 1.019 365 T CB 0.348 69.128 68.868 -0.146 0.000 1.264 365 T HN 0.045 nan 8.240 nan 0.000 0.497 366 F N 2.312 121.973 119.950 -0.481 0.000 2.546 366 F HA 0.264 4.791 4.527 -0.000 0.000 0.298 366 F C 1.456 176.992 175.800 -0.441 0.000 1.120 366 F CA 0.627 58.361 58.000 -0.443 0.000 1.456 366 F CB -0.798 38.036 39.000 -0.277 0.000 1.088 366 F HN 0.402 nan 8.300 nan 0.000 0.572 367 L N 0.478 121.053 121.223 -1.079 0.000 2.551 367 L HA -0.052 4.287 4.340 -0.000 0.000 0.228 367 L C 0.648 176.873 176.870 -1.075 0.000 1.153 367 L CA 0.454 54.629 54.840 -1.108 0.000 0.851 367 L CB -0.696 40.906 42.059 -0.763 0.000 0.959 367 L HN 0.187 nan 8.230 nan 0.000 0.451 368 N N 0.495 118.771 118.700 -0.707 0.000 2.645 368 N HA 0.106 4.846 4.740 -0.000 0.000 0.233 368 N C -0.675 174.642 175.510 -0.321 0.000 1.058 368 N CA -0.441 52.360 53.050 -0.416 0.000 0.942 368 N CB 0.080 38.434 38.487 -0.221 0.000 1.210 368 N HN -0.167 nan 8.380 nan 0.000 0.512 369 F N 0.901 120.878 119.950 0.045 0.000 2.471 369 F HA 0.161 4.688 4.527 -0.000 0.000 0.353 369 F C 1.360 177.244 175.800 0.140 0.000 1.113 369 F CA -0.265 57.800 58.000 0.108 0.000 1.262 369 F CB 0.332 39.452 39.000 0.200 0.000 1.146 369 F HN 0.241 nan 8.300 nan 0.000 0.578 370 D N 1.972 122.571 120.400 0.331 0.000 2.400 370 D HA 0.049 4.689 4.640 -0.000 0.000 0.238 370 D C 0.571 177.048 176.300 0.295 0.000 1.157 370 D CA 0.340 54.520 54.000 0.301 0.000 0.889 370 D CB 0.847 41.798 40.800 0.251 0.000 1.199 370 D HN 0.601 nan 8.370 nan 0.000 0.436 371 K N -0.279 120.271 120.400 0.250 0.000 2.491 371 K HA 0.406 4.726 4.320 -0.000 0.000 0.211 371 K C -0.011 176.636 176.600 0.079 0.000 1.210 371 K CA -0.188 56.204 56.287 0.174 0.000 1.003 371 K CB 1.352 33.943 32.500 0.152 0.000 1.009 371 K HN 0.389 nan 8.250 nan 0.000 0.577 372 A N 0.625 123.466 122.820 0.035 0.000 2.602 372 A HA 0.670 4.990 4.320 -0.000 0.000 0.290 372 A C -1.827 175.598 177.584 -0.266 0.000 1.114 372 A CA -0.627 51.297 52.037 -0.189 0.000 0.683 372 A CB 1.909 20.658 19.000 -0.419 0.000 1.281 372 A HN -0.087 nan 8.150 nan 0.000 0.416 373 V N 0.441 120.072 119.914 -0.472 0.000 2.709 373 V HA 0.871 4.991 4.120 -0.000 0.000 0.308 373 V C -1.934 173.807 176.094 -0.588 0.000 1.062 373 V CA -0.714 61.339 62.300 -0.411 0.000 0.901 373 V CB 1.296 32.960 31.823 -0.266 0.000 1.003 373 V HN 0.759 nan 8.190 nan 0.000 0.425 374 F N 4.265 124.191 119.950 -0.040 0.000 2.563 374 F HA 0.693 5.220 4.527 -0.000 0.000 0.316 374 F C -0.019 175.763 175.800 -0.031 0.000 1.076 374 F CA -0.887 57.115 58.000 0.003 0.000 0.921 374 F CB 2.027 41.099 39.000 0.121 0.000 1.209 374 F HN 0.415 nan 8.300 nan 0.000 0.462 375 K N 3.538 123.993 120.400 0.092 0.000 2.201 375 K HA 0.714 5.034 4.320 -0.000 0.000 0.278 375 K C -0.953 175.561 176.600 -0.144 0.000 1.027 375 K CA -0.247 55.890 56.287 -0.250 0.000 0.909 375 K CB 0.507 32.844 32.500 -0.272 0.000 1.062 375 K HN 0.641 nan 8.250 nan 0.000 0.465 376 I N -0.393 120.024 120.570 -0.256 0.000 3.239 376 I HA 0.658 4.828 4.170 -0.000 0.000 0.314 376 I C -1.094 174.888 176.117 -0.225 0.000 1.126 376 I CA -1.138 60.047 61.300 -0.192 0.000 0.973 376 I CB 2.388 40.367 38.000 -0.036 0.000 1.252 376 I HN 0.517 nan 8.210 nan 0.000 0.463 377 N N 1.868 120.460 118.700 -0.179 0.000 2.701 377 N HA 0.355 5.095 4.740 -0.000 0.000 0.258 377 N C -0.279 175.142 175.510 -0.149 0.000 1.262 377 N CA -0.691 52.263 53.050 -0.160 0.000 0.780 377 N CB 1.048 39.459 38.487 -0.127 0.000 1.380 377 N HN 0.846 nan 8.380 nan 0.000 0.548 378 I N -0.185 120.245 120.570 -0.234 0.000 3.578 378 I HA 0.147 4.317 4.170 -0.000 0.000 0.295 378 I C 0.547 176.559 176.117 -0.176 0.000 1.280 378 I CA 0.003 61.106 61.300 -0.328 0.000 1.347 378 I CB 0.198 37.695 38.000 -0.839 0.000 1.051 378 I HN 0.064 nan 8.210 nan 0.000 0.460 379 V N 1.884 121.725 119.914 -0.123 0.000 2.295 379 V HA -0.037 4.083 4.120 -0.000 0.000 0.246 379 V C -1.129 174.952 176.094 -0.022 0.000 1.049 379 V CA 1.294 63.556 62.300 -0.064 0.000 1.024 379 V CB -1.746 30.047 31.823 -0.050 0.000 0.648 379 V HN 0.400 nan 8.190 nan 0.000 0.447 380 P HA 0.078 nan 4.420 nan 0.000 0.267 380 P C 0.430 177.743 177.300 0.022 0.000 1.205 380 P CA 0.353 63.453 63.100 0.001 0.000 0.765 380 P CB 0.347 32.043 31.700 -0.006 0.000 0.828 381 K N 1.902 122.317 120.400 0.026 0.000 2.280 381 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 381 K C 1.486 178.106 176.600 0.034 0.000 1.047 381 K CA 1.284 57.591 56.287 0.034 0.000 0.942 381 K CB -0.387 32.130 32.500 0.030 0.000 0.739 381 K HN 0.375 nan 8.250 nan 0.000 0.457 382 V N -1.817 118.114 119.914 0.028 0.000 2.970 382 V HA -0.137 3.983 4.120 -0.000 0.000 0.260 382 V C 1.220 177.340 176.094 0.043 0.000 1.100 382 V CA 1.461 63.778 62.300 0.029 0.000 1.122 382 V CB -0.599 31.235 31.823 0.018 0.000 0.721 382 V HN 0.261 nan 8.190 nan 0.000 0.483 383 N N -1.569 117.164 118.700 0.055 0.000 2.428 383 N HA 0.182 4.922 4.740 -0.000 0.000 0.181 383 N C -0.204 175.415 175.510 0.181 0.000 1.028 383 N CA 0.561 53.668 53.050 0.095 0.000 0.877 383 N CB 0.457 38.975 38.487 0.052 0.000 1.064 383 N HN 0.574 nan 8.380 nan 0.000 0.434 384 Y N 0.868 121.124 120.300 -0.074 0.000 2.519 384 Y HA 0.244 4.793 4.550 -0.000 0.000 0.336 384 Y C -1.282 174.538 175.900 -0.134 0.000 1.089 384 Y CA -0.950 57.040 58.100 -0.183 0.000 1.025 384 Y CB 1.478 39.699 38.460 -0.400 0.000 1.318 384 Y HN -0.120 nan 8.280 nan 0.000 0.452 385 T N 2.615 116.998 114.554 -0.285 0.000 2.907 385 T HA 0.441 4.791 4.350 -0.000 0.000 0.292 385 T C 0.942 175.499 174.700 -0.239 0.000 1.043 385 T CA -0.727 61.293 62.100 -0.133 0.000 1.003 385 T CB 1.418 70.254 68.868 -0.053 0.000 1.084 385 T HN 0.670 nan 8.240 nan 0.000 0.483 386 I N -0.096 120.415 120.570 -0.097 0.000 2.194 386 I HA -0.199 3.971 4.170 -0.000 0.000 0.246 386 I C 1.826 177.755 176.117 -0.313 0.000 1.093 386 I CA 1.809 62.995 61.300 -0.190 0.000 1.355 386 I CB -0.335 37.537 38.000 -0.213 0.000 1.046 386 I HN 0.680 nan 8.210 nan 0.000 0.413 387 Y N -0.027 120.227 120.300 -0.077 0.000 2.420 387 Y HA -0.105 4.445 4.550 -0.000 0.000 0.292 387 Y C 1.825 177.688 175.900 -0.062 0.000 1.119 387 Y CA 0.915 58.994 58.100 -0.036 0.000 1.229 387 Y CB 0.052 38.506 38.460 -0.010 0.000 1.026 387 Y HN 0.176 nan 8.280 nan 0.000 0.554 388 D N -1.998 118.381 120.400 -0.035 0.000 2.500 388 D HA 0.223 4.863 4.640 -0.000 0.000 0.218 388 D C 1.585 177.718 176.300 -0.278 0.000 1.140 388 D CA 0.943 54.899 54.000 -0.074 0.000 0.830 388 D CB 0.544 41.333 40.800 -0.019 0.000 1.055 388 D HN 0.290 nan 8.370 nan 0.000 0.512 389 G N 1.547 109.933 108.800 -0.690 0.000 2.561 389 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.289 389 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.289 389 G C 0.704 175.018 174.900 -0.978 0.000 1.169 389 G CA 0.304 44.543 45.100 -1.434 0.000 0.980 389 G HN 0.204 nan 8.290 nan 0.000 0.550 390 F N 2.044 121.839 119.950 -0.259 0.000 2.473 390 F HA 0.236 4.763 4.527 -0.000 0.000 0.294 390 F C 1.873 177.692 175.800 0.032 0.000 1.103 390 F CA 0.849 58.862 58.000 0.021 0.000 1.442 390 F CB -0.017 39.112 39.000 0.215 0.000 1.097 390 F HN 0.150 nan 8.300 nan 0.000 0.547 391 N N 2.440 121.266 118.700 0.209 0.000 3.178 391 N HA 0.099 4.839 4.740 -0.000 0.000 0.300 391 N C -0.344 175.215 175.510 0.081 0.000 1.242 391 N CA 0.136 53.283 53.050 0.163 0.000 1.192 391 N CB -0.249 38.356 38.487 0.197 0.000 1.463 391 N HN 0.189 nan 8.380 nan 0.000 0.539 392 L N 1.502 122.766 121.223 0.068 0.000 2.601 392 L HA -0.043 4.296 4.340 -0.000 0.000 0.277 392 L C 1.474 178.363 176.870 0.031 0.000 1.219 392 L CA 0.030 54.892 54.840 0.037 0.000 0.915 392 L CB 0.066 42.149 42.059 0.040 0.000 1.160 392 L HN 0.274 nan 8.230 nan 0.000 0.494 393 R N 3.643 124.156 120.500 0.021 0.000 2.694 393 R HA 0.087 4.427 4.340 -0.000 0.000 0.268 393 R C 0.177 176.482 176.300 0.009 0.000 1.061 393 R CA -0.498 55.610 56.100 0.013 0.000 1.133 393 R CB 0.131 30.436 30.300 0.007 0.000 1.020 393 R HN 0.734 nan 8.270 nan 0.000 0.475 394 N N -1.140 117.562 118.700 0.003 0.000 2.741 394 N HA -0.191 4.549 4.740 -0.000 0.000 0.251 394 N C -0.618 174.895 175.510 0.006 0.000 1.112 394 N CA 1.873 54.924 53.050 0.001 0.000 0.750 394 N CB -1.515 36.972 38.487 -0.000 0.000 1.119 394 N HN 0.964 nan 8.380 nan 0.000 0.561 395 T N -3.596 110.964 114.554 0.010 0.000 2.804 395 T HA 0.418 4.768 4.350 -0.000 0.000 0.290 395 T C 1.245 175.953 174.700 0.014 0.000 1.099 395 T CA -0.239 61.869 62.100 0.014 0.000 1.011 395 T CB 1.171 70.053 68.868 0.023 0.000 1.291 395 T HN 0.001 nan 8.240 nan 0.000 0.523 396 N N 0.284 118.994 118.700 0.017 0.000 2.381 396 N HA -0.076 4.664 4.740 -0.000 0.000 0.182 396 N C 1.314 176.840 175.510 0.028 0.000 1.025 396 N CA 0.677 53.737 53.050 0.017 0.000 0.888 396 N CB -0.614 37.882 38.487 0.016 0.000 0.965 396 N HN 0.396 nan 8.380 nan 0.000 0.438 397 L N 0.657 121.905 121.223 0.042 0.000 2.478 397 L HA 0.204 4.544 4.340 -0.000 0.000 0.223 397 L C 2.454 179.364 176.870 0.066 0.000 1.140 397 L CA 0.335 55.217 54.840 0.069 0.000 0.842 397 L CB -1.000 41.114 42.059 0.091 0.000 0.953 397 L HN 0.257 nan 8.230 nan 0.000 0.452 398 A N -0.598 122.242 122.820 0.034 0.000 2.016 398 A HA 0.323 4.643 4.320 -0.000 0.000 0.217 398 A C 1.447 179.011 177.584 -0.032 0.000 1.162 398 A CA 0.800 52.846 52.037 0.015 0.000 0.662 398 A CB -0.382 18.620 19.000 0.004 0.000 0.812 398 A HN 0.275 nan 8.150 nan 0.000 0.450 399 A N -0.504 122.291 122.820 -0.041 0.000 2.304 399 A HA 0.490 4.810 4.320 -0.000 0.000 0.301 399 A C 0.415 177.924 177.584 -0.126 0.000 1.132 399 A CA -0.336 51.642 52.037 -0.097 0.000 0.819 399 A CB 0.042 19.004 19.000 -0.063 0.000 1.094 399 A HN 0.476 nan 8.150 nan 0.000 0.492 400 N N 0.394 118.935 118.700 -0.264 0.000 2.710 400 N HA -0.233 4.507 4.740 -0.000 0.000 0.249 400 N C -0.511 174.925 175.510 -0.123 0.000 1.059 400 N CA 1.483 54.365 53.050 -0.280 0.000 0.720 400 N CB -1.497 36.957 38.487 -0.055 0.000 0.983 400 N HN 0.957 nan 8.380 nan 0.000 0.544 401 F N -2.207 117.790 119.950 0.078 0.000 3.093 401 F HA -0.278 4.249 4.527 -0.000 0.000 0.287 401 F C 1.317 177.212 175.800 0.158 0.000 0.882 401 F CA 0.406 58.474 58.000 0.113 0.000 1.063 401 F CB -2.236 36.810 39.000 0.078 0.000 1.097 401 F HN 0.186 nan 8.300 nan 0.000 0.604 402 N N 0.680 119.511 118.700 0.219 0.000 2.272 402 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 402 N C 2.182 177.792 175.510 0.166 0.000 1.014 402 N CA 1.361 54.515 53.050 0.174 0.000 0.870 402 N CB -0.485 38.058 38.487 0.092 0.000 0.975 402 N HN 0.632 nan 8.380 nan 0.000 0.433 403 G N 0.471 109.394 108.800 0.205 0.000 2.448 403 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 403 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 403 G C 1.336 176.361 174.900 0.207 0.000 1.127 403 G CA 0.356 45.592 45.100 0.226 0.000 0.766 403 G HN 0.405 nan 8.290 nan 0.000 0.552 404 Q N -0.233 119.710 119.800 0.238 0.000 2.360 404 Q HA 0.076 4.416 4.340 -0.000 0.000 0.202 404 Q C 0.472 176.442 176.000 -0.049 0.000 0.915 404 Q CA -0.389 55.492 55.803 0.131 0.000 0.943 404 Q CB 0.257 29.170 28.738 0.293 0.000 1.064 404 Q HN 0.269 nan 8.270 nan 0.000 0.511 405 N N 1.547 120.239 118.700 -0.013 0.000 2.402 405 N HA -0.028 4.712 4.740 -0.000 0.000 0.252 405 N C 0.743 175.983 175.510 -0.450 0.000 1.118 405 N CA 0.298 53.154 53.050 -0.324 0.000 0.945 405 N CB 1.168 39.560 38.487 -0.159 0.000 1.147 405 N HN 0.138 nan 8.380 nan 0.000 0.495 406 T N 0.507 114.592 114.554 -0.782 0.000 3.025 406 T HA -0.058 4.292 4.350 -0.000 0.000 0.270 406 T C 0.994 175.447 174.700 -0.411 0.000 1.126 406 T CA 1.057 62.624 62.100 -0.887 0.000 1.105 406 T CB 0.005 68.026 68.868 -1.411 0.000 0.884 406 T HN 0.550 nan 8.240 nan 0.000 0.522 407 E N 0.285 120.276 120.200 -0.349 0.000 2.318 407 E HA 0.200 4.550 4.350 -0.000 0.000 0.193 407 E C 1.856 178.379 176.600 -0.128 0.000 0.998 407 E CA 0.407 56.684 56.400 -0.207 0.000 0.859 407 E CB 0.041 29.617 29.700 -0.208 0.000 0.812 407 E HN 0.564 nan 8.360 nan 0.000 0.492 408 I N 0.828 121.325 120.570 -0.122 0.000 2.556 408 I HA -0.074 4.096 4.170 -0.000 0.000 0.251 408 I C 1.360 177.468 176.117 -0.016 0.000 1.105 408 I CA 0.385 61.653 61.300 -0.053 0.000 1.436 408 I CB 0.208 38.190 38.000 -0.029 0.000 1.139 408 I HN -0.058 nan 8.210 nan 0.000 0.438 409 N N 1.964 120.667 118.700 0.005 0.000 2.920 409 N HA -0.010 4.730 4.740 -0.000 0.000 0.310 409 N C 0.844 176.422 175.510 0.113 0.000 1.384 409 N CA -0.106 52.984 53.050 0.066 0.000 1.083 409 N CB -0.436 38.123 38.487 0.121 0.000 1.389 409 N HN 0.257 nan 8.380 nan 0.000 0.521 410 N N 0.709 119.439 118.700 0.050 0.000 2.443 410 N HA -0.208 4.532 4.740 -0.000 0.000 0.184 410 N C 1.487 177.024 175.510 0.045 0.000 1.037 410 N CA 0.777 53.869 53.050 0.070 0.000 0.896 410 N CB -0.360 38.130 38.487 0.006 0.000 0.959 410 N HN 0.615 nan 8.380 nan 0.000 0.442 411 M N -1.189 118.407 119.600 -0.006 0.000 2.549 411 M HA 0.118 4.598 4.480 -0.000 0.000 0.260 411 M C 0.626 176.846 176.300 -0.134 0.000 1.076 411 M CA 1.173 56.447 55.300 -0.045 0.000 1.090 411 M CB -0.142 32.438 32.600 -0.034 0.000 1.418 411 M HN -0.113 nan 8.290 nan 0.000 0.486 412 N N 0.092 118.628 118.700 -0.274 0.000 2.336 412 N HA 0.212 4.952 4.740 -0.000 0.000 0.189 412 N C -1.065 173.792 175.510 -1.089 0.000 1.113 412 N CA 0.346 52.985 53.050 -0.685 0.000 0.858 412 N CB 0.468 38.386 38.487 -0.949 0.000 0.970 412 N HN 0.303 nan 8.380 nan 0.000 0.471 413 F N -0.905 118.940 119.950 -0.176 0.000 2.601 413 F HA 0.339 4.866 4.527 -0.000 0.000 0.309 413 F C -0.053 175.711 175.800 -0.060 0.000 1.089 413 F CA -0.825 57.065 58.000 -0.183 0.000 0.940 413 F CB 1.821 40.527 39.000 -0.489 0.000 1.273 413 F HN -0.420 nan 8.300 nan 0.000 0.450 414 T N 1.595 116.289 114.554 0.233 0.000 2.890 414 T HA 0.249 4.599 4.350 -0.000 0.000 0.295 414 T C -0.720 174.155 174.700 0.292 0.000 0.993 414 T CA -0.843 61.366 62.100 0.182 0.000 0.979 414 T CB 1.218 70.129 68.868 0.071 0.000 0.967 414 T HN 0.517 nan 8.240 nan 0.000 0.441 415 K N 4.474 125.050 120.400 0.294 0.000 2.368 415 K HA 0.410 4.730 4.320 -0.000 0.000 0.282 415 K C -0.526 176.081 176.600 0.012 0.000 1.035 415 K CA -0.224 56.158 56.287 0.158 0.000 0.973 415 K CB 0.353 32.931 32.500 0.131 0.000 0.957 415 K HN 0.500 nan 8.250 nan 0.000 0.474 416 L N 3.089 124.250 121.223 -0.103 0.000 2.331 416 L HA 0.416 4.756 4.340 -0.000 0.000 0.268 416 L C 0.086 176.964 176.870 0.014 0.000 1.015 416 L CA -1.072 53.736 54.840 -0.053 0.000 0.807 416 L CB 1.167 43.064 42.059 -0.270 0.000 1.293 416 L HN 0.596 nan 8.230 nan 0.000 0.451 417 K N 1.572 122.069 120.400 0.162 0.000 2.368 417 K HA 0.054 4.374 4.320 -0.000 0.000 0.282 417 K C -0.487 176.258 176.600 0.241 0.000 1.035 417 K CA -0.337 56.020 56.287 0.117 0.000 0.973 417 K CB 0.574 33.088 32.500 0.023 0.000 0.957 417 K HN 0.467 nan 8.250 nan 0.000 0.474 418 N N 4.294 123.060 118.700 0.111 0.000 2.422 418 N HA 0.115 4.855 4.740 -0.000 0.000 0.266 418 N C -0.515 175.101 175.510 0.176 0.000 1.007 418 N CA -0.470 52.695 53.050 0.191 0.000 0.941 418 N CB 0.340 38.877 38.487 0.084 0.000 1.115 418 N HN 0.504 nan 8.380 nan 0.000 0.492 419 F N 0.743 120.759 119.950 0.111 0.000 2.804 419 F HA 0.099 4.626 4.527 -0.000 0.000 0.303 419 F C 1.709 177.544 175.800 0.058 0.000 1.154 419 F CA 0.053 58.109 58.000 0.094 0.000 1.401 419 F CB -0.544 38.562 39.000 0.176 0.000 1.106 419 F HN 0.334 nan 8.300 nan 0.000 0.568 420 T N 2.761 117.426 114.554 0.185 0.000 2.946 420 T HA 0.015 4.365 4.350 -0.000 0.000 0.311 420 T C -0.930 173.792 174.700 0.036 0.000 1.063 420 T CA -0.966 61.185 62.100 0.084 0.000 1.139 420 T CB 0.866 69.753 68.868 0.032 0.000 0.994 420 T HN 0.055 nan 8.240 nan 0.000 0.547 421 P HA 0.227 nan 4.420 nan 0.000 0.259 421 P C 0.249 177.539 177.300 -0.018 0.000 1.233 421 P CA 0.003 63.099 63.100 -0.007 0.000 0.827 421 P CB 0.263 31.956 31.700 -0.012 0.000 1.154 422 L N 0.504 121.689 121.223 -0.063 0.000 2.439 422 L HA 0.215 4.555 4.340 -0.000 0.000 0.269 422 L C 0.258 177.174 176.870 0.077 0.000 1.179 422 L CA -0.401 54.390 54.840 -0.082 0.000 0.828 422 L CB 0.827 42.633 42.059 -0.420 0.000 1.106 422 L HN -0.284 nan 8.230 nan 0.000 0.467 423 V N 3.288 123.330 119.914 0.214 0.000 2.376 423 V HA 0.276 4.396 4.120 -0.000 0.000 0.287 423 V C -2.195 174.143 176.094 0.407 0.000 1.015 423 V CA -1.760 60.720 62.300 0.299 0.000 0.834 423 V CB 1.512 33.513 31.823 0.297 0.000 1.001 423 V HN 0.610 nan 8.190 nan 0.000 0.428 424 P HA 0.177 nan 4.420 nan 0.000 0.264 424 P C -0.239 177.015 177.300 -0.077 0.000 1.193 424 P CA 0.070 63.200 63.100 0.050 0.000 0.763 424 P CB 0.665 32.391 31.700 0.044 0.000 0.810 425 R N 0.000 120.260 120.500 -0.400 0.000 2.786 425 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 425 R CA 0.000 55.725 56.100 -0.625 0.000 0.921 425 R CB 0.000 29.732 30.300 -0.947 0.000 0.687 425 R HN 0.000 nan 8.270 nan 0.000 0.535