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 3lwq_1_A DATA FIRST_RESID 12 DATA SEQUENCE ILPADIKREV LIKDENAETN PDWGFPPEKR PIEMHIQFGV INLDKPPGPT DATA SEQUENCE SHEVVAWIKK ILNLEKAGHG GTLDPKVSGV LPVALEKATR VVQALLPAGK DATA SEQUENCE EYVALMHLHG DVPEDKIIQV MKEFEGEIIQ RXXXXXXXXX XLRTRKVYYI DATA SEQUENCE EVLEIEGRDV LFRVGVEAGT YIRSLIHHIG LALGVGAHMS ELRRTRSGPF DATA SEQUENCE KEDETLITLH DLVDYYYFWK EDGIEEYFRK AIQPMEKAVE HLPKVWIKDS DATA SEQUENCE AVAAVTHGAD LAVPGIAKLH AGIKRGDLVA IMTLKDELVA LGKAMMTSQE DATA SEQUENCE MLEKTKGIAV DVEKVFMPRD WYPKLW 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.111 176.117 -0.010 0.000 1.063 12 I CA 0.000 61.232 61.300 -0.113 0.000 1.566 12 I CB 0.000 37.946 38.000 -0.090 0.000 1.214 13 L N 7.418 128.597 121.223 -0.073 0.000 2.332 13 L HA 0.558 4.897 4.340 -0.000 0.000 0.269 13 L C -1.479 175.246 176.870 -0.243 0.000 1.016 13 L CA -2.027 52.647 54.840 -0.277 0.000 0.809 13 L CB 0.535 42.440 42.059 -0.256 0.000 1.280 13 L HN 0.229 nan 8.230 nan 0.000 0.447 14 P HA -0.146 nan 4.420 nan 0.000 0.217 14 P C 1.227 178.482 177.300 -0.075 0.000 1.151 14 P CA 1.737 64.747 63.100 -0.149 0.000 0.849 14 P CB 0.335 31.964 31.700 -0.118 0.000 0.787 15 A N -0.651 122.131 122.820 -0.064 0.000 2.172 15 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 15 A C 1.760 179.335 177.584 -0.016 0.000 1.154 15 A CA 1.406 53.444 52.037 0.001 0.000 0.701 15 A CB -0.985 18.043 19.000 0.046 0.000 0.789 15 A HN 0.103 nan 8.150 nan 0.000 0.465 16 D N 0.134 120.509 120.400 -0.043 0.000 2.355 16 D HA 0.056 4.696 4.640 -0.000 0.000 0.218 16 D C 0.909 177.187 176.300 -0.038 0.000 1.004 16 D CA 0.112 54.089 54.000 -0.039 0.000 0.880 16 D CB -0.234 40.537 40.800 -0.049 0.000 0.911 16 D HN 0.732 nan 8.370 nan 0.000 0.528 17 I N -0.660 119.886 120.570 -0.040 0.000 2.710 17 I HA 0.022 4.192 4.170 -0.000 0.000 0.286 17 I C -0.026 176.062 176.117 -0.048 0.000 1.181 17 I CA -0.320 60.957 61.300 -0.039 0.000 1.430 17 I CB 0.400 38.379 38.000 -0.036 0.000 1.367 17 I HN -0.384 nan 8.210 nan 0.000 0.577 18 K N 6.402 126.779 120.400 -0.038 0.000 2.298 18 K HA 0.420 4.739 4.320 -0.000 0.000 0.280 18 K C -0.574 175.992 176.600 -0.057 0.000 1.032 18 K CA -0.347 55.917 56.287 -0.039 0.000 0.958 18 K CB 0.713 33.202 32.500 -0.018 0.000 0.978 18 K HN 0.588 nan 8.250 nan 0.000 0.472 19 R N 2.217 122.661 120.500 -0.092 0.000 2.445 19 R HA 0.175 4.515 4.340 -0.000 0.000 0.308 19 R C -0.609 175.706 176.300 0.026 0.000 0.961 19 R CA -0.933 55.095 56.100 -0.119 0.000 0.862 19 R CB 1.290 31.302 30.300 -0.481 0.000 1.144 19 R HN 0.526 nan 8.270 nan 0.000 0.447 20 E N 1.291 121.531 120.200 0.067 0.000 2.392 20 E HA 0.082 4.431 4.350 -0.000 0.000 0.264 20 E C -0.709 176.021 176.600 0.216 0.000 1.024 20 E CA 0.073 56.537 56.400 0.106 0.000 0.903 20 E CB 1.013 30.756 29.700 0.071 0.000 0.963 20 E HN 0.199 nan 8.360 nan 0.000 0.432 21 V N 5.370 125.382 119.914 0.164 0.000 2.333 21 V HA 0.214 4.334 4.120 -0.000 0.000 0.274 21 V C -0.108 176.014 176.094 0.047 0.000 1.028 21 V CA -0.604 61.772 62.300 0.127 0.000 0.851 21 V CB 0.253 32.063 31.823 -0.023 0.000 1.000 21 V HN 0.487 nan 8.190 nan 0.000 0.456 22 L N 5.828 127.092 121.223 0.069 0.000 2.326 22 L HA 0.542 4.882 4.340 -0.000 0.000 0.278 22 L C -0.171 176.705 176.870 0.009 0.000 1.092 22 L CA -0.300 54.562 54.840 0.038 0.000 0.810 22 L CB 1.131 43.222 42.059 0.054 0.000 1.153 22 L HN 0.441 nan 8.230 nan 0.000 0.439 23 I N 3.229 123.793 120.570 -0.011 0.000 2.331 23 I HA 0.162 4.332 4.170 -0.000 0.000 0.292 23 I C 0.823 176.939 176.117 -0.001 0.000 0.998 23 I CA -0.141 61.144 61.300 -0.024 0.000 1.267 23 I CB 1.976 39.950 38.000 -0.044 0.000 1.386 23 I HN 0.748 nan 8.210 nan 0.000 0.476 24 K N 3.381 123.787 120.400 0.009 0.000 2.240 24 K HA 0.046 4.366 4.320 -0.000 0.000 0.202 24 K C 0.250 176.858 176.600 0.014 0.000 1.053 24 K CA 0.471 56.769 56.287 0.018 0.000 0.973 24 K CB 0.501 33.020 32.500 0.032 0.000 0.924 24 K HN 0.530 nan 8.250 nan 0.000 0.477 25 D N 1.167 121.574 120.400 0.013 0.000 2.461 25 D HA 0.074 4.714 4.640 -0.000 0.000 0.240 25 D C -0.333 175.967 176.300 -0.000 0.000 1.094 25 D CA -0.014 53.993 54.000 0.012 0.000 0.868 25 D CB 1.653 42.468 40.800 0.024 0.000 1.062 25 D HN 0.057 nan 8.370 nan 0.000 0.530 26 E N 1.593 121.790 120.200 -0.006 0.000 2.274 26 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 26 E C 1.043 177.635 176.600 -0.014 0.000 0.996 26 E CA 0.703 57.093 56.400 -0.016 0.000 0.840 26 E CB 0.178 29.869 29.700 -0.015 0.000 0.772 26 E HN 0.367 nan 8.360 nan 0.000 0.491 27 N N 0.544 119.242 118.700 -0.003 0.000 2.373 27 N HA 0.091 4.831 4.740 -0.000 0.000 0.181 27 N C 0.096 175.610 175.510 0.007 0.000 1.082 27 N CA 0.458 53.508 53.050 0.000 0.000 0.885 27 N CB 0.208 38.698 38.487 0.005 0.000 0.977 27 N HN 0.076 nan 8.380 nan 0.000 0.462 28 A N 1.403 124.231 122.820 0.014 0.000 2.492 28 A HA 0.261 4.581 4.320 -0.000 0.000 0.254 28 A C 0.095 177.691 177.584 0.021 0.000 1.091 28 A CA 0.109 52.164 52.037 0.029 0.000 0.768 28 A CB 0.120 19.146 19.000 0.043 0.000 1.028 28 A HN 0.198 nan 8.150 nan 0.000 0.498 29 E N 0.581 120.798 120.200 0.030 0.000 2.404 29 E HA 0.708 5.058 4.350 -0.000 0.000 0.264 29 E C -0.488 176.143 176.600 0.051 0.000 0.946 29 E CA -0.775 55.637 56.400 0.021 0.000 0.806 29 E CB 1.281 30.979 29.700 -0.003 0.000 1.334 29 E HN 0.458 nan 8.360 nan 0.000 0.429 30 T N 0.434 115.011 114.554 0.039 0.000 2.863 30 T HA 0.318 4.668 4.350 -0.000 0.000 0.285 30 T C -0.964 173.722 174.700 -0.024 0.000 1.009 30 T CA -0.856 61.289 62.100 0.075 0.000 0.989 30 T CB 0.646 69.585 68.868 0.119 0.000 1.004 30 T HN 0.382 nan 8.240 nan 0.000 0.455 31 N N 4.468 123.122 118.700 -0.076 0.000 2.420 31 N HA 0.256 4.995 4.740 -0.000 0.000 0.262 31 N C -1.837 173.449 175.510 -0.374 0.000 1.144 31 N CA -1.930 50.895 53.050 -0.375 0.000 0.952 31 N CB 1.645 39.564 38.487 -0.948 0.000 1.081 31 N HN 0.341 nan 8.380 nan 0.000 0.480 32 P HA 0.009 nan 4.420 nan 0.000 0.226 32 P C 0.037 177.122 177.300 -0.358 0.000 1.153 32 P CA 0.851 63.789 63.100 -0.270 0.000 0.777 32 P CB 0.428 32.001 31.700 -0.211 0.000 0.794 33 D N -2.448 117.641 120.400 -0.518 0.000 2.349 33 D HA -0.012 4.628 4.640 -0.000 0.000 0.215 33 D C 0.116 176.141 176.300 -0.459 0.000 1.016 33 D CA 0.475 54.180 54.000 -0.492 0.000 0.870 33 D CB -0.017 40.498 40.800 -0.475 0.000 0.917 33 D HN 0.182 nan 8.370 nan 0.000 0.524 34 W N 1.248 122.271 121.300 -0.462 0.000 2.520 34 W HA 0.533 5.193 4.660 -0.000 0.000 0.323 34 W C 1.089 177.090 176.519 -0.863 0.000 1.062 34 W CA -0.973 55.934 57.345 -0.729 0.000 1.215 34 W CB 0.576 29.450 29.460 -0.978 0.000 1.340 34 W HN -0.003 nan 8.180 nan 0.000 0.516 35 G N 1.660 110.122 108.800 -0.563 0.000 2.828 35 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.463 35 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.463 35 G C -1.674 172.735 174.900 -0.818 0.000 1.394 35 G CA -0.955 43.982 45.100 -0.272 0.000 0.862 35 G HN 0.331 nan 8.290 nan 0.000 0.540 36 F N 0.309 120.019 119.950 -0.399 0.000 2.716 36 F HA 0.492 5.019 4.527 -0.001 0.000 0.354 36 F C -2.056 173.650 175.800 -0.156 0.000 1.168 36 F CA -1.716 56.053 58.000 -0.385 0.000 1.045 36 F CB 2.201 40.797 39.000 -0.673 0.000 1.311 36 F HN 0.267 nan 8.300 nan 0.000 0.477 37 P HA 0.069 nan 4.420 nan 0.000 0.267 37 P C -1.938 175.415 177.300 0.089 0.000 1.200 37 P CA -0.808 62.346 63.100 0.090 0.000 0.772 37 P CB 0.507 32.235 31.700 0.046 0.000 0.855 38 P HA -0.218 nan 4.420 nan 0.000 0.216 38 P C 0.371 177.695 177.300 0.040 0.000 1.167 38 P CA 1.649 64.819 63.100 0.116 0.000 0.914 38 P CB -0.210 31.560 31.700 0.115 0.000 0.793 39 E N -0.952 119.248 120.200 -0.000 0.000 2.515 39 E HA 0.012 4.362 4.350 -0.000 0.000 0.315 39 E C 0.762 177.333 176.600 -0.049 0.000 1.523 39 E CA 0.191 56.554 56.400 -0.062 0.000 1.704 39 E CB -0.155 29.513 29.700 -0.055 0.000 1.395 39 E HN 0.035 nan 8.360 nan 0.000 0.490 40 K N 0.098 120.480 120.400 -0.030 0.000 2.570 40 K HA 0.092 4.412 4.320 -0.000 0.000 0.201 40 K C -0.275 176.345 176.600 0.033 0.000 1.730 40 K CA -0.068 56.218 56.287 -0.002 0.000 1.034 40 K CB 0.604 33.110 32.500 0.010 0.000 1.471 40 K HN -0.032 nan 8.250 nan 0.000 0.608 41 R N 2.312 122.820 120.500 0.012 0.000 2.370 41 R HA 0.199 4.538 4.340 -0.000 0.000 0.309 41 R C -2.345 173.946 176.300 -0.016 0.000 1.059 41 R CA -1.694 54.406 56.100 -0.000 0.000 0.981 41 R CB 0.109 30.453 30.300 0.075 0.000 0.972 41 R HN 0.003 nan 8.270 nan 0.000 0.437 42 P HA -0.079 nan 4.420 nan 0.000 0.265 42 P C 0.733 178.055 177.300 0.037 0.000 1.187 42 P CA 0.156 63.258 63.100 0.003 0.000 0.766 42 P CB 0.531 32.237 31.700 0.010 0.000 0.820 43 I N 1.998 122.572 120.570 0.007 0.000 2.315 43 I HA -0.338 3.831 4.170 -0.000 0.000 0.251 43 I C 1.486 177.653 176.117 0.082 0.000 1.125 43 I CA 1.811 63.106 61.300 -0.009 0.000 1.392 43 I CB 0.059 37.910 38.000 -0.248 0.000 1.065 43 I HN 0.358 nan 8.210 nan 0.000 0.424 44 E N 0.082 120.360 120.200 0.129 0.000 2.106 44 E HA -0.268 4.081 4.350 -0.000 0.000 0.192 44 E C 2.066 178.773 176.600 0.179 0.000 0.984 44 E CA 1.656 58.171 56.400 0.191 0.000 0.806 44 E CB -0.418 29.398 29.700 0.192 0.000 0.750 44 E HN 0.556 nan 8.360 nan 0.000 0.458 45 M N -0.124 119.578 119.600 0.169 0.000 2.349 45 M HA -0.106 4.374 4.480 -0.000 0.000 0.266 45 M C 2.143 178.650 176.300 0.345 0.000 1.076 45 M CA 1.433 56.876 55.300 0.238 0.000 1.126 45 M CB -0.028 32.632 32.600 0.098 0.000 1.392 45 M HN 0.222 nan 8.290 nan 0.000 0.440 46 H N 0.384 119.537 119.070 0.138 0.000 2.456 46 H HA -0.095 4.461 4.556 -0.000 0.000 0.296 46 H C 1.692 177.099 175.328 0.133 0.000 1.079 46 H CA 1.640 57.763 56.048 0.124 0.000 1.322 46 H CB 0.147 29.925 29.762 0.026 0.000 1.388 46 H HN 0.472 nan 8.280 nan 0.000 0.538 47 I N 0.453 121.076 120.570 0.088 0.000 2.400 47 I HA -0.192 3.977 4.170 -0.000 0.000 0.248 47 I C 2.331 178.444 176.117 -0.007 0.000 1.109 47 I CA 0.362 61.681 61.300 0.031 0.000 1.425 47 I CB -0.146 37.954 38.000 0.167 0.000 1.094 47 I HN 0.169 nan 8.210 nan 0.000 0.425 48 Q N 0.396 120.190 119.800 -0.010 0.000 2.297 48 Q HA -0.108 4.232 4.340 -0.000 0.000 0.208 48 Q C 0.679 176.324 176.000 -0.593 0.000 0.981 48 Q CA 1.493 57.123 55.803 -0.289 0.000 0.876 48 Q CB -0.067 28.457 28.738 -0.357 0.000 0.921 48 Q HN 0.493 nan 8.270 nan 0.000 0.446 49 F N -0.818 119.161 119.950 0.048 0.000 2.835 49 F HA 0.392 4.919 4.527 -0.001 0.000 0.342 49 F C 0.883 176.663 175.800 -0.032 0.000 1.202 49 F CA -0.598 57.427 58.000 0.042 0.000 1.240 49 F CB 0.727 39.800 39.000 0.123 0.000 1.005 49 F HN -0.215 nan 8.300 nan 0.000 0.507 50 G N 0.316 109.113 108.800 -0.004 0.000 2.412 50 G HA2 0.594 4.553 3.960 -0.000 0.000 0.318 50 G HA3 0.594 4.553 3.960 -0.000 0.000 0.318 50 G C -1.328 173.542 174.900 -0.050 0.000 1.146 50 G CA -0.571 44.464 45.100 -0.108 0.000 0.882 50 G HN -0.046 nan 8.290 nan 0.000 0.501 51 V N 2.302 122.197 119.914 -0.031 0.000 2.577 51 V HA 0.361 4.481 4.120 -0.000 0.000 0.303 51 V C -0.284 175.844 176.094 0.056 0.000 1.042 51 V CA -0.557 61.770 62.300 0.044 0.000 0.872 51 V CB 1.594 33.517 31.823 0.167 0.000 0.998 51 V HN 0.626 nan 8.190 nan 0.000 0.423 52 I N 4.286 124.872 120.570 0.026 0.000 2.353 52 I HA 0.358 4.528 4.170 -0.000 0.000 0.293 52 I C 0.572 176.736 176.117 0.079 0.000 0.992 52 I CA -0.122 61.195 61.300 0.028 0.000 1.268 52 I CB 1.022 39.014 38.000 -0.013 0.000 1.387 52 I HN 0.612 nan 8.210 nan 0.000 0.478 53 N N 7.013 125.805 118.700 0.153 0.000 2.719 53 N HA 0.225 4.965 4.740 -0.000 0.000 0.243 53 N C -1.026 174.534 175.510 0.084 0.000 1.104 53 N CA -0.616 52.561 53.050 0.211 0.000 0.981 53 N CB 0.571 39.261 38.487 0.339 0.000 1.290 53 N HN 0.399 nan 8.380 nan 0.000 0.513 54 L N 2.827 124.056 121.223 0.011 0.000 2.312 54 L HA 0.278 4.617 4.340 -0.000 0.000 0.281 54 L C -0.247 176.619 176.870 -0.006 0.000 1.070 54 L CA -0.244 54.596 54.840 -0.001 0.000 0.805 54 L CB 1.204 43.251 42.059 -0.021 0.000 1.174 54 L HN 0.333 nan 8.230 nan 0.000 0.434 55 D N 4.845 125.252 120.400 0.011 0.000 2.468 55 D HA 0.087 4.726 4.640 -0.000 0.000 0.218 55 D C -0.208 176.100 176.300 0.013 0.000 1.155 55 D CA -0.207 53.801 54.000 0.013 0.000 0.924 55 D CB 0.272 41.090 40.800 0.030 0.000 1.029 55 D HN 0.441 nan 8.370 nan 0.000 0.515 56 K N 4.046 124.440 120.400 -0.011 0.000 2.451 56 K HA 0.140 4.460 4.320 -0.000 0.000 0.280 56 K C -2.365 174.245 176.600 0.016 0.000 1.020 56 K CA -1.058 55.220 56.287 -0.014 0.000 1.008 56 K CB 0.566 33.031 32.500 -0.058 0.000 0.917 56 K HN 0.212 nan 8.250 nan 0.000 0.478 57 P HA 0.232 nan 4.420 nan 0.000 0.277 57 P C -2.623 174.706 177.300 0.047 0.000 1.240 57 P CA -1.807 61.334 63.100 0.069 0.000 0.798 57 P CB 0.279 32.051 31.700 0.121 0.000 0.979 58 P HA 0.133 nan 4.420 nan 0.000 0.264 58 P C 0.926 178.257 177.300 0.051 0.000 1.193 58 P CA 1.239 64.361 63.100 0.037 0.000 0.763 58 P CB 0.053 31.776 31.700 0.038 0.000 0.810 59 G N 3.661 112.482 108.800 0.035 0.000 3.151 59 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.197 59 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.197 59 G C -2.485 172.436 174.900 0.035 0.000 1.682 59 G CA -0.544 44.586 45.100 0.050 0.000 1.205 59 G HN 0.469 nan 8.290 nan 0.000 0.510 60 P HA 0.465 nan 4.420 nan 0.000 0.276 60 P C 0.326 177.544 177.300 -0.137 0.000 1.244 60 P CA 0.422 63.481 63.100 -0.067 0.000 0.801 60 P CB 0.911 32.492 31.700 -0.197 0.000 1.006 61 T N -2.370 112.075 114.554 -0.181 0.000 2.849 61 T HA 0.156 4.505 4.350 -0.000 0.000 0.284 61 T C 1.196 175.761 174.700 -0.225 0.000 1.004 61 T CA -0.377 61.607 62.100 -0.192 0.000 1.021 61 T CB 0.148 68.895 68.868 -0.201 0.000 1.013 61 T HN 0.167 nan 8.240 nan 0.000 0.527 62 S N 0.111 115.682 115.700 -0.215 0.000 2.382 62 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 62 S C 1.760 176.360 174.600 -0.001 0.000 1.027 62 S CA 1.126 59.172 58.200 -0.257 0.000 0.991 62 S CB -0.727 62.099 63.200 -0.624 0.000 0.823 62 S HN 0.817 nan 8.310 nan 0.000 0.469 63 H N 0.659 119.690 119.070 -0.064 0.000 2.389 63 H HA -0.014 4.542 4.556 -0.001 0.000 0.299 63 H C 2.302 177.505 175.328 -0.208 0.000 1.081 63 H CA 1.145 57.184 56.048 -0.015 0.000 1.345 63 H CB 0.042 29.799 29.762 -0.009 0.000 1.393 63 H HN 0.450 nan 8.280 nan 0.000 0.520 64 E N 0.526 120.583 120.200 -0.239 0.000 2.028 64 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 64 E C 2.440 178.359 176.600 -1.135 0.000 0.988 64 E CA 0.877 56.904 56.400 -0.622 0.000 0.799 64 E CB 0.042 29.347 29.700 -0.657 0.000 0.755 64 E HN 0.079 nan 8.360 nan 0.000 0.447 65 V N 0.757 120.053 119.914 -1.030 0.000 2.313 65 V HA -0.316 3.804 4.120 -0.000 0.000 0.253 65 V C 2.236 178.154 176.094 -0.293 0.000 1.070 65 V CA 1.750 63.638 62.300 -0.687 0.000 1.057 65 V CB -0.376 31.242 31.823 -0.341 0.000 0.653 65 V HN 0.185 nan 8.190 nan 0.000 0.450 66 V N -0.458 119.343 119.914 -0.189 0.000 2.548 66 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 66 V C 2.512 178.564 176.094 -0.070 0.000 1.055 66 V CA 1.602 63.858 62.300 -0.072 0.000 1.065 66 V CB -0.794 31.021 31.823 -0.014 0.000 0.681 66 V HN 0.582 nan 8.190 nan 0.000 0.462 67 A N -0.431 122.315 122.820 -0.125 0.000 1.898 67 A HA -0.172 4.147 4.320 -0.000 0.000 0.216 67 A C 1.920 179.588 177.584 0.140 0.000 1.181 67 A CA 1.560 53.586 52.037 -0.018 0.000 0.620 67 A CB -0.645 18.345 19.000 -0.017 0.000 0.819 67 A HN 0.595 nan 8.150 nan 0.000 0.442 68 W N 0.106 121.395 121.300 -0.019 0.000 2.315 68 W HA -0.193 4.468 4.660 0.001 0.000 0.323 68 W C 2.155 178.638 176.519 -0.060 0.000 1.233 68 W CA 0.729 58.052 57.345 -0.036 0.000 1.267 68 W CB -1.627 27.810 29.460 -0.039 0.000 1.160 68 W HN 0.288 nan 8.180 nan 0.000 0.474 69 I N 0.425 121.108 120.570 0.188 0.000 2.145 69 I HA -0.384 3.786 4.170 -0.000 0.000 0.244 69 I C 2.440 178.557 176.117 0.000 0.000 1.075 69 I CA 1.815 63.147 61.300 0.054 0.000 1.332 69 I CB -0.606 37.413 38.000 0.033 0.000 1.033 69 I HN -0.009 nan 8.210 nan 0.000 0.410 70 K N 0.185 120.595 120.400 0.017 0.000 2.103 70 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 70 K C 2.195 178.791 176.600 -0.006 0.000 1.048 70 K CA 1.091 57.377 56.287 -0.003 0.000 0.930 70 K CB -0.028 32.470 32.500 -0.003 0.000 0.716 70 K HN 0.120 nan 8.250 nan 0.000 0.444 71 K N 0.694 121.108 120.400 0.024 0.000 2.031 71 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 71 K C 2.103 178.678 176.600 -0.042 0.000 1.049 71 K CA 1.076 57.371 56.287 0.014 0.000 0.939 71 K CB -0.209 32.324 32.500 0.055 0.000 0.717 71 K HN 0.039 nan 8.250 nan 0.000 0.438 72 I N 1.096 121.617 120.570 -0.083 0.000 2.202 72 I HA -0.196 3.973 4.170 -0.000 0.000 0.242 72 I C 1.816 177.647 176.117 -0.478 0.000 1.091 72 I CA 1.115 62.295 61.300 -0.201 0.000 1.368 72 I CB -0.191 37.687 38.000 -0.203 0.000 1.058 72 I HN -0.016 nan 8.210 nan 0.000 0.410 73 L N 0.575 121.497 121.223 -0.502 0.000 2.612 73 L HA 0.157 4.497 4.340 -0.000 0.000 0.230 73 L C 0.012 176.771 176.870 -0.184 0.000 1.140 73 L CA -0.064 54.373 54.840 -0.671 0.000 0.896 73 L CB -0.864 40.985 42.059 -0.349 0.000 1.065 73 L HN 0.308 nan 8.230 nan 0.000 0.447 74 N N 1.622 120.259 118.700 -0.106 0.000 2.688 74 N HA -0.168 4.572 4.740 -0.000 0.000 0.258 74 N C -0.332 175.187 175.510 0.016 0.000 1.016 74 N CA 0.829 53.874 53.050 -0.010 0.000 0.747 74 N CB -1.223 37.284 38.487 0.034 0.000 0.895 74 N HN 0.392 nan 8.380 nan 0.000 0.543 75 L N -0.192 121.031 121.223 0.000 0.000 2.397 75 L HA 0.357 4.697 4.340 -0.000 0.000 0.266 75 L C 1.354 178.222 176.870 -0.003 0.000 1.040 75 L CA -0.573 54.273 54.840 0.009 0.000 0.800 75 L CB 0.644 42.705 42.059 0.004 0.000 1.324 75 L HN 0.015 nan 8.230 nan 0.000 0.469 76 E N -1.148 119.045 120.200 -0.011 0.000 2.603 76 E HA 0.198 4.547 4.350 -0.000 0.000 0.224 76 E C -0.536 176.044 176.600 -0.033 0.000 0.896 76 E CA -0.014 56.375 56.400 -0.019 0.000 1.224 76 E CB 1.064 30.755 29.700 -0.015 0.000 1.206 76 E HN 0.162 nan 8.360 nan 0.000 0.576 77 K N 0.722 121.098 120.400 -0.041 0.000 2.469 77 K HA 0.831 5.151 4.320 -0.000 0.000 0.254 77 K C -1.611 174.953 176.600 -0.060 0.000 0.939 77 K CA -0.882 55.371 56.287 -0.056 0.000 0.812 77 K CB 2.258 34.722 32.500 -0.059 0.000 1.301 77 K HN 0.003 nan 8.250 nan 0.000 0.433 78 A N 0.970 123.744 122.820 -0.078 0.000 2.319 78 A HA 0.482 4.802 4.320 -0.000 0.000 0.298 78 A C -0.950 176.555 177.584 -0.131 0.000 1.003 78 A CA -0.292 51.694 52.037 -0.084 0.000 0.901 78 A CB 0.409 19.372 19.000 -0.062 0.000 1.042 78 A HN 0.655 nan 8.150 nan 0.000 0.352 79 G N 1.568 110.280 108.800 -0.147 0.000 2.571 79 G HA2 0.716 4.676 3.960 -0.000 0.000 0.304 79 G HA3 0.716 4.676 3.960 -0.000 0.000 0.304 79 G C -0.670 174.103 174.900 -0.211 0.000 1.314 79 G CA -0.299 44.649 45.100 -0.254 0.000 0.975 79 G HN 1.668 nan 8.290 nan 0.000 0.485 80 H N -0.360 118.635 119.070 -0.124 0.000 2.499 80 H HA 0.786 5.342 4.556 -0.001 0.000 0.352 80 H C 0.927 176.182 175.328 -0.121 0.000 1.237 80 H CA -0.313 55.658 56.048 -0.127 0.000 1.343 80 H CB 0.675 30.370 29.762 -0.113 0.000 1.578 80 H HN 0.648 nan 8.280 nan 0.000 0.577 81 G N -0.700 108.152 108.800 0.087 0.000 2.735 81 G HA2 0.353 4.313 3.960 -0.000 0.000 0.192 81 G HA3 0.353 4.313 3.960 -0.000 0.000 0.192 81 G C 0.302 175.258 174.900 0.092 0.000 1.547 81 G CA -0.708 44.400 45.100 0.012 0.000 1.080 81 G HN 0.893 nan 8.290 nan 0.000 0.569 82 G N -0.132 108.664 108.800 -0.006 0.000 2.150 82 G HA2 0.343 4.303 3.960 -0.000 0.000 0.250 82 G HA3 0.343 4.303 3.960 -0.000 0.000 0.250 82 G C 0.362 175.233 174.900 -0.049 0.000 1.179 82 G CA 0.223 45.317 45.100 -0.010 0.000 0.934 82 G HN 0.467 nan 8.290 nan 0.000 0.453 83 T N 3.337 117.874 114.554 -0.028 0.000 2.902 83 T HA 0.176 4.525 4.350 -0.000 0.000 0.301 83 T C 0.771 175.391 174.700 -0.134 0.000 1.012 83 T CA 0.278 62.302 62.100 -0.127 0.000 1.151 83 T CB 0.468 69.327 68.868 -0.016 0.000 0.946 83 T HN 0.256 nan 8.240 nan 0.000 0.542 84 L N 3.247 124.359 121.223 -0.184 0.000 2.322 84 L HA 0.401 4.741 4.340 -0.000 0.000 0.279 84 L C 0.286 177.082 176.870 -0.123 0.000 1.036 84 L CA -1.121 53.650 54.840 -0.115 0.000 0.807 84 L CB 1.175 43.173 42.059 -0.102 0.000 1.226 84 L HN 0.535 nan 8.230 nan 0.000 0.433 85 D N 3.121 123.470 120.400 -0.085 0.000 2.339 85 D HA 0.128 4.768 4.640 -0.000 0.000 0.245 85 D C -1.469 174.789 176.300 -0.069 0.000 1.115 85 D CA -1.564 52.389 54.000 -0.078 0.000 0.917 85 D CB 0.939 41.708 40.800 -0.051 0.000 1.192 85 D HN 0.207 nan 8.370 nan 0.000 0.428 86 P HA -0.237 nan 4.420 nan 0.000 0.220 86 P C 1.152 178.436 177.300 -0.027 0.000 1.155 86 P CA 1.756 64.824 63.100 -0.054 0.000 0.880 86 P CB 0.326 31.999 31.700 -0.044 0.000 0.790 87 K N -0.773 119.616 120.400 -0.018 0.000 2.167 87 K HA 0.011 4.331 4.320 -0.000 0.000 0.203 87 K C 0.292 176.892 176.600 -0.001 0.000 1.052 87 K CA 0.329 56.614 56.287 -0.002 0.000 0.956 87 K CB -0.039 32.463 32.500 0.003 0.000 0.735 87 K HN -0.054 nan 8.250 nan 0.000 0.451 88 V N 1.813 121.722 119.914 -0.010 0.000 2.775 88 V HA 0.040 4.160 4.120 -0.000 0.000 0.299 88 V C 0.432 176.526 176.094 -0.000 0.000 1.062 88 V CA -0.354 61.946 62.300 -0.001 0.000 1.063 88 V CB 1.347 33.170 31.823 0.001 0.000 0.994 88 V HN 0.327 nan 8.190 nan 0.000 0.483 89 S N 2.239 117.947 115.700 0.012 0.000 2.786 89 S HA 1.000 5.470 4.470 -0.000 0.000 0.307 89 S C 0.125 174.728 174.600 0.004 0.000 1.121 89 S CA 0.038 58.243 58.200 0.008 0.000 0.975 89 S CB 1.758 64.969 63.200 0.017 0.000 1.220 89 S HN 2.223 nan 8.310 nan 0.000 0.550 90 G N -0.760 108.038 108.800 -0.004 0.000 2.526 90 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.250 90 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.250 90 G C -0.573 174.306 174.900 -0.035 0.000 1.289 90 G CA -0.565 44.527 45.100 -0.014 0.000 0.947 90 G HN 1.673 nan 8.290 nan 0.000 0.517 91 V N 0.432 120.319 119.914 -0.046 0.000 2.628 91 V HA 0.194 4.313 4.120 -0.000 0.000 0.282 91 V C 0.729 176.761 176.094 -0.104 0.000 0.968 91 V CA 1.409 63.676 62.300 -0.055 0.000 1.171 91 V CB 0.045 31.838 31.823 -0.049 0.000 0.899 91 V HN 1.071 nan 8.190 nan 0.000 0.462 92 L N 9.744 130.899 121.223 -0.113 0.000 2.366 92 L HA 0.596 4.936 4.340 -0.000 0.000 0.266 92 L C -2.441 174.305 176.870 -0.207 0.000 1.010 92 L CA -1.881 52.863 54.840 -0.160 0.000 0.879 92 L CB 1.734 43.704 42.059 -0.148 0.000 1.228 92 L HN 0.300 nan 8.230 nan 0.000 0.439 93 P HA 0.168 nan 4.420 nan 0.000 0.271 93 P C -1.120 176.007 177.300 -0.289 0.000 1.220 93 P CA 0.011 62.764 63.100 -0.577 0.000 0.768 93 P CB 1.061 32.083 31.700 -1.130 0.000 0.848 94 V N 3.287 123.088 119.914 -0.188 0.000 2.407 94 V HA 0.585 4.705 4.120 -0.000 0.000 0.291 94 V C 0.171 176.220 176.094 -0.075 0.000 1.018 94 V CA -0.862 61.385 62.300 -0.089 0.000 0.842 94 V CB 1.516 33.312 31.823 -0.045 0.000 0.996 94 V HN 0.598 nan 8.190 nan 0.000 0.426 95 A N 6.731 129.508 122.820 -0.072 0.000 2.252 95 A HA 0.790 5.109 4.320 -0.000 0.000 0.309 95 A C -0.389 177.167 177.584 -0.048 0.000 1.285 95 A CA -0.404 51.603 52.037 -0.050 0.000 0.900 95 A CB 0.194 19.167 19.000 -0.045 0.000 1.157 95 A HN 0.829 nan 8.150 nan 0.000 0.536 96 L N 2.884 124.081 121.223 -0.044 0.000 2.350 96 L HA 0.333 4.672 4.340 -0.000 0.000 0.275 96 L C 0.782 177.608 176.870 -0.073 0.000 1.099 96 L CA -0.782 54.029 54.840 -0.048 0.000 0.808 96 L CB 0.332 42.369 42.059 -0.036 0.000 1.149 96 L HN 0.872 nan 8.230 nan 0.000 0.442 97 E N 1.988 122.142 120.200 -0.076 0.000 3.439 97 E HA -0.358 3.992 4.350 -0.000 0.000 0.385 97 E C 0.971 177.491 176.600 -0.132 0.000 1.557 97 E CA 1.700 58.035 56.400 -0.109 0.000 1.684 97 E CB -0.639 28.975 29.700 -0.143 0.000 1.677 97 E HN 0.625 nan 8.360 nan 0.000 0.455 98 K N 1.091 121.340 120.400 -0.253 0.000 2.442 98 K HA 0.010 4.329 4.320 -0.000 0.000 0.198 98 K C 1.828 178.412 176.600 -0.027 0.000 1.044 98 K CA 0.938 57.087 56.287 -0.231 0.000 0.948 98 K CB -0.154 32.044 32.500 -0.504 0.000 0.762 98 K HN 0.440 nan 8.250 nan 0.000 0.472 99 A N 0.533 123.326 122.820 -0.044 0.000 2.169 99 A HA -0.031 4.288 4.320 -0.000 0.000 0.212 99 A C 1.918 179.551 177.584 0.081 0.000 1.153 99 A CA 0.826 52.904 52.037 0.068 0.000 0.756 99 A CB -0.374 18.639 19.000 0.022 0.000 0.813 99 A HN 0.140 nan 8.150 nan 0.000 0.471 100 T N 0.566 115.151 114.554 0.051 0.000 2.624 100 T HA -0.273 4.077 4.350 -0.000 0.000 0.266 100 T C 1.979 176.726 174.700 0.079 0.000 1.050 100 T CA 2.240 64.356 62.100 0.027 0.000 1.163 100 T CB -0.303 68.557 68.868 -0.013 0.000 0.861 100 T HN 0.620 nan 8.240 nan 0.000 0.443 101 R N 0.754 121.378 120.500 0.206 0.000 2.189 101 R HA -0.026 4.314 4.340 -0.000 0.000 0.223 101 R C 2.547 179.021 176.300 0.290 0.000 1.092 101 R CA 1.136 57.383 56.100 0.245 0.000 0.989 101 R CB -0.663 29.767 30.300 0.216 0.000 0.876 101 R HN 0.508 nan 8.270 nan 0.000 0.457 102 V N -2.075 117.946 119.914 0.179 0.000 2.688 102 V HA -0.179 3.941 4.120 -0.000 0.000 0.256 102 V C 2.050 178.161 176.094 0.029 0.000 1.084 102 V CA 1.457 63.723 62.300 -0.057 0.000 1.103 102 V CB -0.720 30.939 31.823 -0.274 0.000 0.688 102 V HN 0.045 nan 8.190 nan 0.000 0.480 103 V N 1.933 121.865 119.914 0.029 0.000 2.453 103 V HA -0.349 3.771 4.120 -0.000 0.000 0.252 103 V C 2.990 179.104 176.094 0.032 0.000 1.068 103 V CA 2.730 65.032 62.300 0.005 0.000 1.070 103 V CB -0.712 31.093 31.823 -0.030 0.000 0.664 103 V HN 0.939 nan 8.190 nan 0.000 0.461 104 Q N 0.246 120.081 119.800 0.057 0.000 2.368 104 Q HA -0.166 4.174 4.340 -0.000 0.000 0.210 104 Q C 1.793 177.838 176.000 0.076 0.000 0.982 104 Q CA 1.953 57.792 55.803 0.061 0.000 0.884 104 Q CB -0.300 28.480 28.738 0.070 0.000 0.933 104 Q HN 0.594 nan 8.270 nan 0.000 0.460 105 A N -0.076 122.800 122.820 0.095 0.000 2.195 105 A HA 0.148 4.468 4.320 -0.000 0.000 0.210 105 A C 1.645 179.355 177.584 0.209 0.000 1.165 105 A CA 0.016 52.131 52.037 0.130 0.000 0.806 105 A CB 0.209 19.273 19.000 0.107 0.000 0.847 105 A HN 0.310 nan 8.150 nan 0.000 0.482 106 L N -0.550 120.745 121.223 0.120 0.000 2.202 106 L HA 0.156 4.496 4.340 -0.000 0.000 0.205 106 L C 2.238 179.124 176.870 0.027 0.000 1.083 106 L CA 1.054 55.925 54.840 0.052 0.000 0.790 106 L CB -0.790 41.252 42.059 -0.029 0.000 0.942 106 L HN 0.331 nan 8.230 nan 0.000 0.452 107 L N 0.634 121.877 121.223 0.033 0.000 2.043 107 L HA -0.202 4.137 4.340 -0.000 0.000 0.212 107 L C -0.113 176.781 176.870 0.040 0.000 1.075 107 L CA 1.544 56.400 54.840 0.027 0.000 0.752 107 L CB -1.887 40.190 42.059 0.030 0.000 0.891 107 L HN 0.319 nan 8.230 nan 0.000 0.432 108 P HA -0.013 nan 4.420 nan 0.000 0.221 108 P C 0.607 177.956 177.300 0.081 0.000 1.155 108 P CA 0.836 63.980 63.100 0.073 0.000 0.812 108 P CB 0.057 31.808 31.700 0.084 0.000 0.801 109 A N 0.817 123.682 122.820 0.075 0.000 2.386 109 A HA 0.468 4.788 4.320 -0.000 0.000 0.246 109 A C 0.965 178.569 177.584 0.032 0.000 1.089 109 A CA 0.176 52.244 52.037 0.052 0.000 0.790 109 A CB -0.574 18.398 19.000 -0.046 0.000 1.042 109 A HN 0.207 nan 8.150 nan 0.000 0.497 110 G N -0.003 108.817 108.800 0.033 0.000 2.569 110 G HA2 0.489 4.448 3.960 -0.000 0.000 0.249 110 G HA3 0.489 4.448 3.960 -0.000 0.000 0.249 110 G C -0.359 174.544 174.900 0.005 0.000 1.216 110 G CA -0.280 44.864 45.100 0.074 0.000 0.845 110 G HN 0.660 nan 8.290 nan 0.000 0.568 111 K N -0.366 120.047 120.400 0.020 0.000 2.281 111 K HA 0.521 4.841 4.320 -0.000 0.000 0.242 111 K C -0.424 176.085 176.600 -0.152 0.000 0.971 111 K CA -0.631 55.581 56.287 -0.124 0.000 0.834 111 K CB 2.446 34.833 32.500 -0.189 0.000 1.181 111 K HN 0.581 nan 8.250 nan 0.000 0.435 112 E N 1.437 121.454 120.200 -0.306 0.000 2.248 112 E HA 0.382 4.732 4.350 -0.000 0.000 0.267 112 E C -1.272 175.054 176.600 -0.457 0.000 0.877 112 E CA -0.656 55.607 56.400 -0.229 0.000 0.759 112 E CB 0.935 30.610 29.700 -0.040 0.000 1.182 112 E HN 0.445 nan 8.360 nan 0.000 0.418 113 Y N 0.949 121.199 120.300 -0.084 0.000 2.570 113 Y HA 0.505 5.054 4.550 -0.001 0.000 0.345 113 Y C -0.398 175.398 175.900 -0.172 0.000 1.014 113 Y CA -0.950 57.077 58.100 -0.121 0.000 1.063 113 Y CB 1.968 40.339 38.460 -0.148 0.000 1.272 113 Y HN 0.200 nan 8.280 nan 0.000 0.477 114 V N 2.146 122.052 119.914 -0.014 0.000 2.409 114 V HA 0.828 4.948 4.120 -0.000 0.000 0.291 114 V C -0.471 175.487 176.094 -0.226 0.000 1.020 114 V CA -0.589 61.622 62.300 -0.148 0.000 0.848 114 V CB 1.066 32.844 31.823 -0.075 0.000 0.990 114 V HN 0.869 nan 8.190 nan 0.000 0.430 115 A N 4.957 127.460 122.820 -0.528 0.000 2.380 115 A HA 0.910 5.230 4.320 -0.000 0.000 0.315 115 A C -1.352 176.080 177.584 -0.253 0.000 1.101 115 A CA -0.633 51.127 52.037 -0.461 0.000 0.771 115 A CB 1.646 20.241 19.000 -0.675 0.000 1.287 115 A HN 0.743 nan 8.150 nan 0.000 0.436 116 L N 2.365 123.568 121.223 -0.034 0.000 2.324 116 L HA 0.512 4.852 4.340 -0.000 0.000 0.274 116 L C -0.248 176.691 176.870 0.116 0.000 1.012 116 L CA -0.181 54.702 54.840 0.070 0.000 0.859 116 L CB 0.811 42.891 42.059 0.036 0.000 1.224 116 L HN 0.807 nan 8.230 nan 0.000 0.429 117 M N 3.864 123.586 119.600 0.204 0.000 2.144 117 M HA 0.280 4.760 4.480 -0.000 0.000 0.356 117 M C -1.341 174.938 176.300 -0.035 0.000 1.217 117 M CA -0.397 54.947 55.300 0.073 0.000 1.087 117 M CB 0.604 33.231 32.600 0.046 0.000 1.609 117 M HN 0.777 nan 8.290 nan 0.000 0.467 118 H N 5.261 124.149 119.070 -0.304 0.000 2.595 118 H HA 0.467 5.023 4.556 -0.000 0.000 0.313 118 H C -1.300 173.801 175.328 -0.378 0.000 1.023 118 H CA -0.450 55.396 56.048 -0.336 0.000 1.218 118 H CB 0.759 30.254 29.762 -0.444 0.000 1.403 118 H HN 0.757 nan 8.280 nan 0.000 0.477 119 L N 4.625 125.452 121.223 -0.660 0.000 2.473 119 L HA 0.089 4.429 4.340 -0.000 0.000 0.268 119 L C 0.912 177.483 176.870 -0.499 0.000 1.215 119 L CA 0.189 54.706 54.840 -0.539 0.000 0.823 119 L CB 0.624 42.480 42.059 -0.338 0.000 1.099 119 L HN 0.872 nan 8.230 nan 0.000 0.483 120 H N -0.222 118.737 119.070 -0.184 0.000 2.622 120 H HA 0.227 4.783 4.556 -0.000 0.000 0.269 120 H C 0.732 176.020 175.328 -0.067 0.000 0.977 120 H CA -0.046 55.957 56.048 -0.075 0.000 1.179 120 H CB 0.831 30.597 29.762 0.007 0.000 1.458 120 H HN 0.724 nan 8.280 nan 0.000 0.531 121 G N -0.555 108.246 108.800 0.001 0.000 2.949 121 G HA2 0.225 4.185 3.960 -0.000 0.000 0.285 121 G HA3 0.225 4.185 3.960 -0.000 0.000 0.285 121 G C -1.455 173.417 174.900 -0.048 0.000 1.395 121 G CA -0.635 44.459 45.100 -0.010 0.000 0.901 121 G HN -0.029 nan 8.290 nan 0.000 0.519 122 D N 0.165 120.546 120.400 -0.032 0.000 2.274 122 D HA 0.521 5.161 4.640 -0.000 0.000 0.239 122 D C -0.449 175.827 176.300 -0.039 0.000 1.104 122 D CA 0.105 54.083 54.000 -0.036 0.000 0.840 122 D CB 1.855 42.644 40.800 -0.018 0.000 1.100 122 D HN 0.099 nan 8.370 nan 0.000 0.477 123 V N 4.048 123.933 119.914 -0.049 0.000 2.709 123 V HA 0.357 4.477 4.120 -0.000 0.000 0.308 123 V C -2.161 173.910 176.094 -0.038 0.000 1.062 123 V CA -1.724 60.548 62.300 -0.046 0.000 0.901 123 V CB 2.133 33.918 31.823 -0.064 0.000 1.003 123 V HN 0.391 nan 8.190 nan 0.000 0.425 124 P HA 0.160 nan 4.420 nan 0.000 0.266 124 P C 0.787 178.072 177.300 -0.024 0.000 1.195 124 P CA 0.001 63.088 63.100 -0.021 0.000 0.768 124 P CB 0.658 32.349 31.700 -0.016 0.000 0.838 125 E N 1.440 121.629 120.200 -0.019 0.000 2.118 125 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 125 E C 1.228 177.818 176.600 -0.017 0.000 0.992 125 E CA 1.423 57.812 56.400 -0.018 0.000 0.804 125 E CB -0.157 29.538 29.700 -0.009 0.000 0.741 125 E HN 0.621 nan 8.360 nan 0.000 0.458 126 D N 1.317 121.710 120.400 -0.011 0.000 2.117 126 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 126 D C 1.875 178.169 176.300 -0.010 0.000 0.982 126 D CA 0.988 54.984 54.000 -0.007 0.000 0.828 126 D CB -0.273 40.525 40.800 -0.003 0.000 0.967 126 D HN -0.032 nan 8.370 nan 0.000 0.464 127 K N 1.200 121.591 120.400 -0.015 0.000 1.991 127 K HA -0.098 4.222 4.320 -0.000 0.000 0.212 127 K C 2.356 178.940 176.600 -0.026 0.000 1.049 127 K CA 1.006 57.283 56.287 -0.016 0.000 0.932 127 K CB -0.621 31.867 32.500 -0.020 0.000 0.717 127 K HN 0.170 nan 8.250 nan 0.000 0.441 128 I N 0.368 120.911 120.570 -0.045 0.000 2.094 128 I HA -0.411 3.759 4.170 -0.000 0.000 0.236 128 I C 2.311 178.390 176.117 -0.064 0.000 1.016 128 I CA 2.089 63.345 61.300 -0.073 0.000 1.294 128 I CB -0.556 37.394 38.000 -0.083 0.000 1.006 128 I HN 0.183 nan 8.210 nan 0.000 0.397 129 I N 0.046 120.592 120.570 -0.041 0.000 2.099 129 I HA -0.361 3.809 4.170 -0.000 0.000 0.239 129 I C 2.829 178.944 176.117 -0.003 0.000 1.066 129 I CA 1.770 63.056 61.300 -0.023 0.000 1.324 129 I CB -0.598 37.400 38.000 -0.003 0.000 1.037 129 I HN 0.398 nan 8.210 nan 0.000 0.401 130 Q N 0.818 120.621 119.800 0.005 0.000 2.156 130 Q HA -0.260 4.080 4.340 -0.000 0.000 0.211 130 Q C 2.183 178.204 176.000 0.035 0.000 0.995 130 Q CA 2.685 58.499 55.803 0.018 0.000 0.877 130 Q CB -0.088 28.657 28.738 0.013 0.000 0.920 130 Q HN 0.425 nan 8.270 nan 0.000 0.416 131 V N 0.723 120.655 119.914 0.030 0.000 2.535 131 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 131 V C 2.444 178.623 176.094 0.142 0.000 1.045 131 V CA 1.472 63.820 62.300 0.080 0.000 1.058 131 V CB -0.463 31.395 31.823 0.058 0.000 0.689 131 V HN 0.433 nan 8.190 nan 0.000 0.461 132 M N 0.330 119.932 119.600 0.002 0.000 2.144 132 M HA -0.200 4.280 4.480 -0.000 0.000 0.260 132 M C 1.835 178.195 176.300 0.100 0.000 1.067 132 M CA 1.775 57.026 55.300 -0.081 0.000 1.095 132 M CB -1.006 31.484 32.600 -0.183 0.000 1.365 132 M HN 0.342 nan 8.290 nan 0.000 0.406 133 K N 0.323 120.782 120.400 0.099 0.000 2.487 133 K HA 0.035 4.354 4.320 -0.000 0.000 0.192 133 K C 1.427 178.103 176.600 0.127 0.000 1.027 133 K CA 0.286 56.641 56.287 0.113 0.000 1.054 133 K CB -0.001 32.546 32.500 0.079 0.000 0.824 133 K HN 0.517 nan 8.250 nan 0.000 0.510 134 E N 0.421 120.719 120.200 0.164 0.000 2.152 134 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 134 E C 1.304 177.936 176.600 0.054 0.000 0.983 134 E CA 0.897 57.348 56.400 0.084 0.000 0.818 134 E CB -0.117 29.601 29.700 0.030 0.000 0.758 134 E HN 0.289 nan 8.360 nan 0.000 0.467 135 F N 1.829 121.770 119.950 -0.016 0.000 2.502 135 F HA -0.029 4.498 4.527 0.000 0.000 0.298 135 F C 0.951 176.742 175.800 -0.016 0.000 1.111 135 F CA 0.196 58.182 58.000 -0.023 0.000 1.445 135 F CB 0.036 39.018 39.000 -0.031 0.000 1.081 135 F HN -0.185 nan 8.300 nan 0.000 0.558 136 E N 0.834 121.134 120.200 0.167 0.000 2.480 136 E HA 0.303 4.653 4.350 -0.000 0.000 0.258 136 E C 0.746 177.376 176.600 0.049 0.000 0.984 136 E CA 0.692 57.156 56.400 0.108 0.000 0.930 136 E CB 0.229 30.004 29.700 0.124 0.000 0.936 136 E HN 0.394 nan 8.360 nan 0.000 0.466 137 G N 3.135 111.943 108.800 0.013 0.000 2.255 137 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 137 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 137 G C -0.939 173.923 174.900 -0.063 0.000 1.307 137 G CA -0.678 44.409 45.100 -0.023 0.000 1.162 137 G HN 0.521 nan 8.290 nan 0.000 0.494 138 E N 0.033 120.192 120.200 -0.069 0.000 2.313 138 E HA 0.679 5.029 4.350 -0.000 0.000 0.272 138 E C 0.449 176.993 176.600 -0.093 0.000 1.038 138 E CA -0.129 56.224 56.400 -0.080 0.000 0.863 138 E CB 0.985 30.645 29.700 -0.067 0.000 1.060 138 E HN 0.987 nan 8.360 nan 0.000 0.402 139 I N -0.496 120.022 120.570 -0.086 0.000 3.191 139 I HA 0.604 4.774 4.170 -0.000 0.000 0.313 139 I C -1.225 174.833 176.117 -0.097 0.000 1.193 139 I CA -1.156 60.080 61.300 -0.106 0.000 0.968 139 I CB 1.923 39.886 38.000 -0.062 0.000 1.262 139 I HN 0.382 nan 8.210 nan 0.000 0.456 140 I N 2.214 122.703 120.570 -0.135 0.000 2.512 140 I HA 0.401 4.571 4.170 -0.000 0.000 0.287 140 I C -1.221 174.816 176.117 -0.133 0.000 1.069 140 I CA -0.331 60.908 61.300 -0.101 0.000 1.056 140 I CB 2.036 39.990 38.000 -0.076 0.000 1.229 140 I HN 0.677 nan 8.210 nan 0.000 0.429 141 Q N 5.392 125.147 119.800 -0.075 0.000 2.323 141 Q HA 0.657 4.997 4.340 -0.000 0.000 0.271 141 Q C -0.926 175.042 176.000 -0.053 0.000 1.048 141 Q CA -1.043 54.723 55.803 -0.063 0.000 0.792 141 Q CB 2.887 31.598 28.738 -0.046 0.000 1.280 141 Q HN 0.547 nan 8.270 nan 0.000 0.441 154 R N 0.254 120.746 120.500 -0.013 0.000 2.799 154 R HA 0.902 5.242 4.340 -0.000 0.000 0.270 154 R C -1.034 175.261 176.300 -0.008 0.000 1.010 154 R CA -0.888 55.211 56.100 -0.002 0.000 0.916 154 R CB 2.063 32.373 30.300 0.017 0.000 1.228 154 R HN 0.226 nan 8.270 nan 0.000 0.469 155 T N 0.727 115.278 114.554 -0.005 0.000 2.864 155 T HA 0.502 4.852 4.350 -0.000 0.000 0.310 155 T C -0.939 173.752 174.700 -0.015 0.000 1.040 155 T CA -0.624 61.465 62.100 -0.018 0.000 0.977 155 T CB 0.463 69.317 68.868 -0.023 0.000 0.976 155 T HN 0.508 nan 8.240 nan 0.000 0.459 156 R N 2.598 123.086 120.500 -0.020 0.000 2.810 156 R HA 0.710 5.049 4.340 -0.000 0.000 0.245 156 R C -0.657 175.595 176.300 -0.080 0.000 1.168 156 R CA -0.853 55.230 56.100 -0.028 0.000 1.096 156 R CB 0.821 31.125 30.300 0.006 0.000 1.259 156 R HN 0.525 nan 8.270 nan 0.000 0.518 157 K N -0.028 120.284 120.400 -0.146 0.000 2.324 157 K HA 0.499 4.819 4.320 -0.000 0.000 0.253 157 K C -1.380 175.015 176.600 -0.341 0.000 0.932 157 K CA -0.658 55.467 56.287 -0.270 0.000 0.799 157 K CB 1.776 34.031 32.500 -0.408 0.000 1.154 157 K HN 0.236 nan 8.250 nan 0.000 0.425 158 V N 5.822 125.591 119.914 -0.242 0.000 2.328 158 V HA 0.169 4.288 4.120 -0.000 0.000 0.278 158 V C 0.147 176.150 176.094 -0.151 0.000 1.021 158 V CA -0.373 61.831 62.300 -0.161 0.000 0.838 158 V CB 0.749 32.568 31.823 -0.006 0.000 0.999 158 V HN 0.843 nan 8.190 nan 0.000 0.447 159 Y N 4.741 125.040 120.300 -0.003 0.000 2.220 159 Y HA 0.032 4.582 4.550 -0.000 0.000 0.291 159 Y C 0.738 176.755 175.900 0.196 0.000 1.129 159 Y CA 1.123 59.275 58.100 0.086 0.000 1.161 159 Y CB 0.212 38.746 38.460 0.123 0.000 0.997 159 Y HN 0.738 nan 8.280 nan 0.000 0.522 160 Y N -3.050 117.388 120.300 0.229 0.000 2.604 160 Y HA 0.624 5.174 4.550 -0.000 0.000 0.331 160 Y C -1.695 174.303 175.900 0.163 0.000 1.158 160 Y CA -2.442 55.757 58.100 0.164 0.000 1.056 160 Y CB 0.692 39.235 38.460 0.139 0.000 1.330 160 Y HN -0.284 nan 8.280 nan 0.000 0.457 161 I N 2.461 123.204 120.570 0.289 0.000 2.466 161 I HA 0.425 4.595 4.170 -0.000 0.000 0.289 161 I C -1.062 175.232 176.117 0.295 0.000 1.026 161 I CA -0.671 60.784 61.300 0.258 0.000 1.078 161 I CB 2.184 40.281 38.000 0.162 0.000 1.249 161 I HN 0.819 nan 8.210 nan 0.000 0.429 162 E N 5.690 126.085 120.200 0.326 0.000 2.224 162 E HA 0.439 4.789 4.350 -0.000 0.000 0.265 162 E C -1.656 175.087 176.600 0.239 0.000 0.878 162 E CA -0.613 55.933 56.400 0.243 0.000 0.759 162 E CB 2.500 32.335 29.700 0.225 0.000 1.164 162 E HN 0.352 nan 8.360 nan 0.000 0.414 163 V N 6.983 126.996 119.914 0.166 0.000 2.368 163 V HA 0.095 4.215 4.120 -0.000 0.000 0.266 163 V C 1.334 177.499 176.094 0.119 0.000 1.045 163 V CA -0.045 62.348 62.300 0.154 0.000 0.899 163 V CB 0.786 32.652 31.823 0.071 0.000 1.006 163 V HN 0.859 nan 8.190 nan 0.000 0.470 164 L N 3.681 124.982 121.223 0.130 0.000 2.007 164 L HA 0.100 4.439 4.340 -0.000 0.000 0.205 164 L C 1.000 177.910 176.870 0.067 0.000 1.073 164 L CA 1.331 56.223 54.840 0.087 0.000 0.744 164 L CB 0.061 42.167 42.059 0.077 0.000 0.898 164 L HN 0.859 nan 8.230 nan 0.000 0.435 165 E N -0.855 119.388 120.200 0.072 0.000 2.388 165 E HA 0.490 4.840 4.350 -0.000 0.000 0.280 165 E C -1.258 175.372 176.600 0.051 0.000 1.019 165 E CA -0.674 55.757 56.400 0.052 0.000 0.806 165 E CB 1.863 31.589 29.700 0.042 0.000 1.246 165 E HN 0.015 nan 8.360 nan 0.000 0.443 166 I N 1.485 122.075 120.570 0.034 0.000 2.468 166 I HA 0.213 4.383 4.170 -0.000 0.000 0.284 166 I C -0.892 175.238 176.117 0.020 0.000 1.038 166 I CA -0.448 60.865 61.300 0.023 0.000 1.083 166 I CB 1.888 39.892 38.000 0.006 0.000 1.223 166 I HN 0.482 nan 8.210 nan 0.000 0.443 167 E N 5.539 125.755 120.200 0.026 0.000 2.103 167 E HA 0.426 4.775 4.350 -0.000 0.000 0.254 167 E C 0.828 177.443 176.600 0.026 0.000 0.940 167 E CA -0.157 56.260 56.400 0.027 0.000 0.771 167 E CB 1.367 31.088 29.700 0.034 0.000 1.153 167 E HN 0.879 nan 8.360 nan 0.000 0.428 168 G N 3.684 112.493 108.800 0.014 0.000 3.099 168 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.331 168 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.331 168 G C 1.033 175.924 174.900 -0.015 0.000 1.216 168 G CA 0.596 45.700 45.100 0.006 0.000 0.977 168 G HN 0.550 nan 8.290 nan 0.000 0.600 169 R N 1.276 121.771 120.500 -0.010 0.000 2.312 169 R HA 0.212 4.552 4.340 -0.000 0.000 0.205 169 R C -0.428 175.823 176.300 -0.082 0.000 0.904 169 R CA 0.247 56.288 56.100 -0.098 0.000 1.052 169 R CB 0.196 30.391 30.300 -0.174 0.000 1.014 169 R HN 0.405 nan 8.270 nan 0.000 0.503 170 D N 0.329 120.752 120.400 0.038 0.000 2.225 170 D HA 0.181 4.820 4.640 -0.000 0.000 0.248 170 D C -0.865 175.454 176.300 0.032 0.000 1.096 170 D CA -0.005 54.039 54.000 0.072 0.000 0.863 170 D CB 2.152 43.015 40.800 0.106 0.000 1.156 170 D HN -0.246 nan 8.370 nan 0.000 0.450 171 V N 3.495 123.433 119.914 0.039 0.000 2.409 171 V HA 0.224 4.343 4.120 -0.000 0.000 0.290 171 V C -0.470 175.737 176.094 0.188 0.000 1.017 171 V CA -0.878 61.459 62.300 0.062 0.000 0.841 171 V CB 1.554 33.360 31.823 -0.027 0.000 1.003 171 V HN 0.336 nan 8.190 nan 0.000 0.426 172 L N 7.487 128.812 121.223 0.171 0.000 2.292 172 L HA 0.804 5.144 4.340 -0.000 0.000 0.284 172 L C -0.663 176.379 176.870 0.287 0.000 1.065 172 L CA 0.251 55.201 54.840 0.184 0.000 0.806 172 L CB 0.677 42.786 42.059 0.083 0.000 1.175 172 L HN 0.608 nan 8.230 nan 0.000 0.431 173 F N 2.305 122.263 119.950 0.012 0.000 2.631 173 F HA 0.698 5.224 4.527 -0.001 0.000 0.308 173 F C -0.837 174.993 175.800 0.050 0.000 1.097 173 F CA -1.199 56.816 58.000 0.025 0.000 0.952 173 F CB 1.266 40.267 39.000 0.002 0.000 1.307 173 F HN 0.285 nan 8.300 nan 0.000 0.450 174 R N 1.698 122.235 120.500 0.062 0.000 2.474 174 R HA 0.801 5.140 4.340 -0.000 0.000 0.295 174 R C -1.543 174.827 176.300 0.117 0.000 0.980 174 R CA -1.240 54.873 56.100 0.021 0.000 0.934 174 R CB 2.291 32.685 30.300 0.157 0.000 1.101 174 R HN 0.701 nan 8.270 nan 0.000 0.469 175 V N 1.050 120.960 119.914 -0.007 0.000 2.888 175 V HA 0.748 4.868 4.120 -0.000 0.000 0.309 175 V C -0.956 174.947 176.094 -0.317 0.000 1.114 175 V CA -0.443 61.804 62.300 -0.088 0.000 0.940 175 V CB 2.227 34.110 31.823 0.100 0.000 1.021 175 V HN 0.874 nan 8.190 nan 0.000 0.426 176 G N 4.639 112.972 108.800 -0.778 0.000 2.557 176 G HA2 0.671 4.631 3.960 -0.000 0.000 0.310 176 G HA3 0.671 4.631 3.960 -0.000 0.000 0.310 176 G C -0.984 173.881 174.900 -0.058 0.000 1.328 176 G CA -0.091 44.652 45.100 -0.595 0.000 0.945 176 G HN 1.437 nan 8.290 nan 0.000 0.494 177 V N -0.162 119.846 119.914 0.157 0.000 3.040 177 V HA 0.686 4.806 4.120 -0.000 0.000 0.312 177 V C 0.041 176.313 176.094 0.297 0.000 1.115 177 V CA -1.404 60.990 62.300 0.157 0.000 0.998 177 V CB 1.749 33.633 31.823 0.102 0.000 1.042 177 V HN 0.799 nan 8.190 nan 0.000 0.433 178 E N 1.448 121.692 120.200 0.073 0.000 2.418 178 E HA 0.470 4.820 4.350 -0.000 0.000 0.261 178 E C 0.400 177.073 176.600 0.122 0.000 1.070 178 E CA 0.167 56.662 56.400 0.158 0.000 0.931 178 E CB 1.093 30.780 29.700 -0.022 0.000 0.954 178 E HN 1.225 nan 8.360 nan 0.000 0.439 179 A N 2.208 125.096 122.820 0.114 0.000 2.445 179 A HA 0.458 4.778 4.320 -0.000 0.000 0.242 179 A C 1.066 178.676 177.584 0.043 0.000 1.075 179 A CA 0.419 52.496 52.037 0.068 0.000 0.777 179 A CB -0.013 19.020 19.000 0.054 0.000 1.013 179 A HN 1.023 nan 8.150 nan 0.000 0.493 180 G N 1.009 109.809 108.800 0.000 0.000 2.157 180 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.239 180 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.239 180 G C 0.315 175.208 174.900 -0.012 0.000 0.982 180 G CA 0.390 45.476 45.100 -0.023 0.000 0.650 180 G HN 1.190 nan 8.290 nan 0.000 0.527 181 T N 1.135 115.682 114.554 -0.012 0.000 2.780 181 T HA 0.504 4.854 4.350 -0.000 0.000 0.294 181 T C -0.361 174.311 174.700 -0.048 0.000 0.949 181 T CA 0.006 62.136 62.100 0.049 0.000 1.074 181 T CB 0.838 69.734 68.868 0.047 0.000 0.910 181 T HN 0.196 nan 8.240 nan 0.000 0.501 182 Y N 3.530 123.812 120.300 -0.031 0.000 2.425 182 Y HA 0.232 4.782 4.550 -0.001 0.000 0.347 182 Y C 1.357 177.207 175.900 -0.084 0.000 0.976 182 Y CA -1.322 56.740 58.100 -0.062 0.000 1.190 182 Y CB 0.137 38.577 38.460 -0.034 0.000 1.136 182 Y HN 0.516 nan 8.280 nan 0.000 0.517 183 I N 1.838 122.345 120.570 -0.105 0.000 2.252 183 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 183 I C 2.426 178.549 176.117 0.009 0.000 1.102 183 I CA 1.242 62.472 61.300 -0.116 0.000 1.385 183 I CB -0.693 37.088 38.000 -0.366 0.000 1.064 183 I HN 0.684 nan 8.210 nan 0.000 0.414 184 R N 0.554 121.068 120.500 0.022 0.000 2.113 184 R HA -0.221 4.119 4.340 -0.000 0.000 0.244 184 R C 2.662 179.030 176.300 0.113 0.000 1.142 184 R CA 2.237 58.379 56.100 0.070 0.000 0.953 184 R CB -0.279 30.062 30.300 0.068 0.000 0.860 184 R HN 0.279 nan 8.270 nan 0.000 0.438 185 S N -0.062 115.716 115.700 0.130 0.000 2.368 185 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 185 S C 1.842 176.585 174.600 0.238 0.000 1.029 185 S CA 1.089 59.385 58.200 0.160 0.000 0.988 185 S CB -0.268 62.997 63.200 0.108 0.000 0.838 185 S HN 0.306 nan 8.310 nan 0.000 0.462 186 L N 1.946 123.265 121.223 0.160 0.000 2.012 186 L HA -0.005 4.335 4.340 -0.000 0.000 0.210 186 L C 2.101 179.011 176.870 0.067 0.000 1.073 186 L CA 1.792 56.706 54.840 0.124 0.000 0.748 186 L CB -0.785 41.316 42.059 0.070 0.000 0.891 186 L HN 0.426 nan 8.230 nan 0.000 0.431 187 I N -1.258 119.349 120.570 0.063 0.000 2.151 187 I HA -0.398 3.771 4.170 -0.000 0.000 0.243 187 I C 2.504 178.627 176.117 0.011 0.000 1.080 187 I CA 1.680 62.980 61.300 -0.001 0.000 1.339 187 I CB -0.570 37.471 38.000 0.069 0.000 1.039 187 I HN 0.432 nan 8.210 nan 0.000 0.409 188 H N 0.433 119.512 119.070 0.015 0.000 2.289 188 H HA -0.281 4.274 4.556 -0.001 0.000 0.294 188 H C 2.302 177.623 175.328 -0.012 0.000 1.095 188 H CA 2.450 58.502 56.048 0.007 0.000 1.256 188 H CB -0.285 29.499 29.762 0.036 0.000 1.359 188 H HN 0.347 nan 8.280 nan 0.000 0.487 189 H N -0.859 118.269 119.070 0.098 0.000 2.387 189 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 189 H C 2.397 177.773 175.328 0.080 0.000 1.099 189 H CA 1.692 57.818 56.048 0.130 0.000 1.315 189 H CB -0.169 29.781 29.762 0.312 0.000 1.380 189 H HN 0.382 nan 8.280 nan 0.000 0.513 190 I N -0.591 119.918 120.570 -0.100 0.000 2.252 190 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 190 I C 2.769 178.777 176.117 -0.180 0.000 1.102 190 I CA 1.110 62.219 61.300 -0.318 0.000 1.385 190 I CB -0.566 37.083 38.000 -0.586 0.000 1.064 190 I HN 0.352 nan 8.210 nan 0.000 0.414 191 G N 1.371 110.046 108.800 -0.208 0.000 2.476 191 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 191 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 191 G C 1.697 176.486 174.900 -0.185 0.000 1.164 191 G CA 0.702 45.663 45.100 -0.231 0.000 0.768 191 G HN 0.284 nan 8.290 nan 0.000 0.560 192 L N 0.433 121.537 121.223 -0.198 0.000 2.141 192 L HA 0.016 4.356 4.340 -0.000 0.000 0.209 192 L C 3.339 180.182 176.870 -0.044 0.000 1.094 192 L CA 0.825 55.579 54.840 -0.144 0.000 0.763 192 L CB -0.353 41.588 42.059 -0.197 0.000 0.908 192 L HN 0.344 nan 8.230 nan 0.000 0.437 193 A N 0.023 122.861 122.820 0.030 0.000 1.968 193 A HA -0.069 4.250 4.320 -0.000 0.000 0.217 193 A C 2.155 179.755 177.584 0.026 0.000 1.169 193 A CA 0.995 53.082 52.037 0.085 0.000 0.638 193 A CB -0.383 18.771 19.000 0.256 0.000 0.812 193 A HN 0.368 nan 8.150 nan 0.000 0.446 194 L N -1.809 119.404 121.223 -0.016 0.000 2.418 194 L HA 0.144 4.483 4.340 -0.000 0.000 0.218 194 L C 2.099 178.942 176.870 -0.044 0.000 1.125 194 L CA 0.701 55.517 54.840 -0.041 0.000 0.835 194 L CB -0.250 41.761 42.059 -0.080 0.000 0.953 194 L HN 0.593 nan 8.230 nan 0.000 0.454 195 G N 0.165 108.935 108.800 -0.051 0.000 2.454 195 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.225 195 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.225 195 G C 1.020 175.894 174.900 -0.045 0.000 1.138 195 G CA 0.598 45.671 45.100 -0.044 0.000 0.667 195 G HN 0.233 nan 8.290 nan 0.000 0.512 196 V N 0.208 120.093 119.914 -0.048 0.000 3.141 196 V HA 0.485 4.604 4.120 -0.000 0.000 0.265 196 V C 1.642 177.731 176.094 -0.007 0.000 1.126 196 V CA 1.377 63.662 62.300 -0.025 0.000 1.141 196 V CB -0.909 30.893 31.823 -0.035 0.000 0.743 196 V HN 2.530 nan 8.190 nan 0.000 0.492 197 G N -0.693 108.058 108.800 -0.081 0.000 2.733 197 G HA2 0.439 4.398 3.960 -0.000 0.000 0.686 197 G HA3 0.439 4.398 3.960 -0.000 0.000 0.686 197 G C -0.455 174.232 174.900 -0.355 0.000 1.373 197 G CA -0.356 44.673 45.100 -0.118 0.000 0.838 197 G HN 2.068 nan 8.290 nan 0.000 0.588 198 A N 1.800 124.340 122.820 -0.465 0.000 2.610 198 A HA 1.014 5.334 4.320 -0.000 0.000 0.291 198 A C -0.553 176.873 177.584 -0.262 0.000 1.086 198 A CA 0.361 52.069 52.037 -0.548 0.000 0.677 198 A CB 1.750 20.555 19.000 -0.324 0.000 1.278 198 A HN 2.579 nan 8.150 nan 0.000 0.414 199 H N 0.027 118.982 119.070 -0.192 0.000 3.046 199 H HA 0.593 5.149 4.556 -0.001 0.000 0.361 199 H C -1.504 173.871 175.328 0.079 0.000 1.235 199 H CA -0.855 55.218 56.048 0.043 0.000 1.146 199 H CB 1.319 31.190 29.762 0.182 0.000 1.859 199 H HN 0.790 nan 8.280 nan 0.000 0.548 200 M N 3.151 122.875 119.600 0.207 0.000 2.146 200 M HA 0.139 4.618 4.480 -0.000 0.000 0.352 200 M C 0.095 176.519 176.300 0.207 0.000 1.343 200 M CA -0.039 55.341 55.300 0.134 0.000 1.115 200 M CB 0.738 33.402 32.600 0.106 0.000 1.657 200 M HN 0.700 nan 8.290 nan 0.000 0.471 201 S N 2.649 118.416 115.700 0.112 0.000 2.511 201 S HA 0.303 4.773 4.470 -0.000 0.000 0.214 201 S C 0.121 174.765 174.600 0.073 0.000 0.997 201 S CA -0.334 57.946 58.200 0.133 0.000 0.908 201 S CB 0.231 63.473 63.200 0.071 0.000 0.803 201 S HN 0.829 nan 8.310 nan 0.000 0.504 202 E N -0.192 120.036 120.200 0.047 0.000 2.481 202 E HA 0.506 4.856 4.350 -0.000 0.000 0.301 202 E C -2.489 174.108 176.600 -0.005 0.000 0.948 202 E CA -0.498 55.914 56.400 0.021 0.000 0.804 202 E CB 1.570 31.280 29.700 0.017 0.000 1.265 202 E HN 0.174 nan 8.360 nan 0.000 0.406 203 L N 3.550 124.769 121.223 -0.007 0.000 2.408 203 L HA 0.640 4.980 4.340 -0.000 0.000 0.268 203 L C -1.484 175.399 176.870 0.023 0.000 0.986 203 L CA -0.336 54.493 54.840 -0.019 0.000 0.820 203 L CB 1.819 43.848 42.059 -0.050 0.000 1.303 203 L HN 0.565 nan 8.230 nan 0.000 0.411 204 R N 3.734 124.267 120.500 0.054 0.000 2.533 204 R HA 0.497 4.836 4.340 -0.000 0.000 0.288 204 R C -1.171 175.196 176.300 0.112 0.000 1.039 204 R CA -0.722 55.418 56.100 0.066 0.000 0.909 204 R CB 1.351 31.663 30.300 0.020 0.000 1.195 204 R HN 0.727 nan 8.270 nan 0.000 0.438 205 R N 2.512 123.058 120.500 0.077 0.000 2.298 205 R HA 0.130 4.470 4.340 -0.000 0.000 0.310 205 R C 0.050 176.264 176.300 -0.144 0.000 1.068 205 R CA 0.403 56.410 56.100 -0.155 0.000 0.957 205 R CB 0.943 31.098 30.300 -0.240 0.000 1.003 205 R HN 0.868 nan 8.270 nan 0.000 0.454 206 T N 1.163 115.610 114.554 -0.178 0.000 3.001 206 T HA 0.171 4.521 4.350 -0.000 0.000 0.251 206 T C 0.615 175.265 174.700 -0.083 0.000 1.040 206 T CA -0.300 61.746 62.100 -0.090 0.000 0.985 206 T CB 0.162 68.998 68.868 -0.054 0.000 1.011 206 T HN 0.626 nan 8.240 nan 0.000 0.509 207 R N 0.182 120.596 120.500 -0.143 0.000 2.633 207 R HA 0.508 4.848 4.340 -0.000 0.000 0.256 207 R C -2.195 174.022 176.300 -0.138 0.000 1.131 207 R CA -0.291 55.754 56.100 -0.092 0.000 0.994 207 R CB 1.511 31.777 30.300 -0.057 0.000 1.261 207 R HN 0.017 nan 8.270 nan 0.000 0.446 208 S N 3.112 118.774 115.700 -0.063 0.000 2.789 208 S HA 0.579 5.049 4.470 -0.000 0.000 0.286 208 S C 0.530 175.118 174.600 -0.020 0.000 1.153 208 S CA 0.581 58.731 58.200 -0.083 0.000 1.084 208 S CB 0.943 64.067 63.200 -0.127 0.000 1.036 208 S HN 1.227 nan 8.310 nan 0.000 0.484 209 G N 6.901 115.646 108.800 -0.091 0.000 2.634 209 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.318 209 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.318 209 G C -1.902 172.912 174.900 -0.144 0.000 1.207 209 G CA 0.504 45.477 45.100 -0.211 0.000 0.987 209 G HN 0.610 nan 8.290 nan 0.000 0.547 210 P HA 0.271 nan 4.420 nan 0.000 0.245 210 P C 0.301 177.465 177.300 -0.227 0.000 1.206 210 P CA 0.354 63.359 63.100 -0.158 0.000 0.781 210 P CB 0.049 31.635 31.700 -0.190 0.000 0.994 211 F N 1.144 121.029 119.950 -0.108 0.000 2.421 211 F HA 0.292 4.819 4.527 -0.001 0.000 0.358 211 F C 1.301 177.056 175.800 -0.075 0.000 1.115 211 F CA -0.326 57.628 58.000 -0.076 0.000 1.160 211 F CB 0.851 39.806 39.000 -0.077 0.000 1.123 211 F HN -0.339 nan 8.300 nan 0.000 0.508 212 K N 1.632 122.058 120.400 0.043 0.000 2.316 212 K HA 0.372 4.692 4.320 -0.000 0.000 0.234 212 K C -0.707 175.910 176.600 0.028 0.000 1.054 212 K CA -1.146 55.151 56.287 0.016 0.000 0.879 212 K CB 1.301 33.793 32.500 -0.014 0.000 1.252 212 K HN 0.468 nan 8.250 nan 0.000 0.471 213 E N 2.446 122.654 120.200 0.013 0.000 1.932 213 E HA 0.010 4.360 4.350 -0.000 0.000 0.275 213 E C -1.032 175.577 176.600 0.016 0.000 1.159 213 E CA 0.026 56.436 56.400 0.018 0.000 0.905 213 E CB 0.303 30.010 29.700 0.011 0.000 1.059 213 E HN 0.414 nan 8.360 nan 0.000 0.400 214 D N 0.505 120.918 120.400 0.022 0.000 2.837 214 D HA 0.063 4.703 4.640 -0.000 0.000 0.294 214 D C 0.515 176.836 176.300 0.034 0.000 1.158 214 D CA -0.698 53.313 54.000 0.019 0.000 1.073 214 D CB 0.175 40.976 40.800 0.003 0.000 1.419 214 D HN 0.063 nan 8.370 nan 0.000 0.584 215 E N -1.076 119.144 120.200 0.035 0.000 2.338 215 E HA -0.100 4.250 4.350 -0.000 0.000 0.197 215 E C 1.422 178.063 176.600 0.067 0.000 1.007 215 E CA 1.484 57.917 56.400 0.054 0.000 0.849 215 E CB -0.155 29.576 29.700 0.051 0.000 0.774 215 E HN 0.611 nan 8.360 nan 0.000 0.506 216 T N -0.854 113.730 114.554 0.050 0.000 3.043 216 T HA -0.046 4.304 4.350 -0.000 0.000 0.263 216 T C 0.811 175.556 174.700 0.076 0.000 1.094 216 T CA -0.186 61.950 62.100 0.059 0.000 1.127 216 T CB -0.040 68.845 68.868 0.028 0.000 0.905 216 T HN -0.024 nan 8.240 nan 0.000 0.490 217 L N 1.960 123.225 121.223 0.070 0.000 2.456 217 L HA 0.491 4.831 4.340 -0.000 0.000 0.277 217 L C -0.469 176.440 176.870 0.066 0.000 1.124 217 L CA -0.130 54.752 54.840 0.071 0.000 0.880 217 L CB 0.009 42.103 42.059 0.057 0.000 1.192 217 L HN 0.367 nan 8.230 nan 0.000 0.463 218 I N 4.395 125.000 120.570 0.058 0.000 2.509 218 I HA 0.389 4.558 4.170 -0.000 0.000 0.293 218 I C 0.264 176.395 176.117 0.023 0.000 1.020 218 I CA -0.499 60.825 61.300 0.040 0.000 1.088 218 I CB 2.070 40.094 38.000 0.041 0.000 1.267 218 I HN 0.754 nan 8.210 nan 0.000 0.430 219 T N 3.891 118.457 114.554 0.020 0.000 2.788 219 T HA 0.263 4.613 4.350 -0.000 0.000 0.287 219 T C 1.289 176.000 174.700 0.018 0.000 1.007 219 T CA -0.565 61.565 62.100 0.049 0.000 1.005 219 T CB 1.134 70.070 68.868 0.113 0.000 1.012 219 T HN 0.595 nan 8.240 nan 0.000 0.530 220 L N 0.344 121.578 121.223 0.019 0.000 2.093 220 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 220 L C 3.012 179.811 176.870 -0.118 0.000 1.085 220 L CA 1.321 56.125 54.840 -0.061 0.000 0.755 220 L CB -0.679 41.325 42.059 -0.092 0.000 0.904 220 L HN 0.784 nan 8.230 nan 0.000 0.435 221 H N -0.434 118.616 119.070 -0.033 0.000 2.321 221 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 221 H C 1.749 176.989 175.328 -0.148 0.000 1.087 221 H CA 1.552 57.567 56.048 -0.054 0.000 1.319 221 H CB -0.165 29.577 29.762 -0.033 0.000 1.379 221 H HN 0.378 nan 8.280 nan 0.000 0.501 222 D N 0.999 121.332 120.400 -0.113 0.000 2.092 222 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 222 D C 2.432 178.320 176.300 -0.686 0.000 0.994 222 D CA 0.608 54.267 54.000 -0.568 0.000 0.828 222 D CB -0.602 39.839 40.800 -0.598 0.000 0.963 222 D HN 0.153 nan 8.370 nan 0.000 0.450 223 L N 1.061 122.108 121.223 -0.295 0.000 1.990 223 L HA -0.204 4.135 4.340 -0.000 0.000 0.213 223 L C 2.488 179.411 176.870 0.088 0.000 1.072 223 L CA 1.716 56.528 54.840 -0.046 0.000 0.755 223 L CB -0.567 41.498 42.059 0.010 0.000 0.889 223 L HN 0.082 nan 8.230 nan 0.000 0.432 224 V N -3.649 116.272 119.914 0.012 0.000 2.515 224 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 224 V C 2.067 178.220 176.094 0.098 0.000 1.058 224 V CA 1.787 64.109 62.300 0.036 0.000 1.064 224 V CB -1.009 30.839 31.823 0.043 0.000 0.675 224 V HN 0.405 nan 8.190 nan 0.000 0.461 225 D N -0.170 120.221 120.400 -0.015 0.000 2.084 225 D HA -0.116 4.524 4.640 -0.000 0.000 0.196 225 D C 2.185 178.201 176.300 -0.473 0.000 0.985 225 D CA 1.658 55.512 54.000 -0.243 0.000 0.826 225 D CB -0.472 40.149 40.800 -0.298 0.000 0.978 225 D HN 0.496 nan 8.370 nan 0.000 0.456 226 Y N 0.169 120.313 120.300 -0.261 0.000 2.193 226 Y HA -0.243 4.307 4.550 -0.000 0.000 0.285 226 Y C 2.373 178.429 175.900 0.259 0.000 1.166 226 Y CA 0.262 58.415 58.100 0.089 0.000 1.181 226 Y CB -1.330 37.355 38.460 0.375 0.000 0.976 226 Y HN 0.138 nan 8.280 nan 0.000 0.520 227 Y N -0.729 119.708 120.300 0.228 0.000 2.145 227 Y HA -0.292 4.258 4.550 -0.000 0.000 0.286 227 Y C 2.148 177.925 175.900 -0.204 0.000 1.145 227 Y CA 1.594 59.587 58.100 -0.180 0.000 1.148 227 Y CB -0.908 37.342 38.460 -0.350 0.000 0.981 227 Y HN 0.109 nan 8.280 nan 0.000 0.507 228 Y N -1.454 118.823 120.300 -0.039 0.000 2.337 228 Y HA -0.144 4.406 4.550 -0.000 0.000 0.293 228 Y C 2.194 178.141 175.900 0.078 0.000 1.123 228 Y CA 1.072 59.116 58.100 -0.093 0.000 1.201 228 Y CB -0.500 37.955 38.460 -0.008 0.000 1.011 228 Y HN 0.084 nan 8.280 nan 0.000 0.545 229 F N -1.847 118.252 119.950 0.249 0.000 2.161 229 F HA -0.315 4.212 4.527 -0.000 0.000 0.300 229 F C 2.221 178.133 175.800 0.187 0.000 1.089 229 F CA 0.708 58.828 58.000 0.200 0.000 1.282 229 F CB -0.520 38.617 39.000 0.228 0.000 1.010 229 F HN 0.273 nan 8.300 nan 0.000 0.485 230 W N 1.872 123.256 121.300 0.140 0.000 2.413 230 W HA -0.085 4.574 4.660 -0.000 0.000 0.315 230 W C 2.221 178.661 176.519 -0.131 0.000 1.186 230 W CA 1.066 58.405 57.345 -0.010 0.000 1.326 230 W CB -0.605 28.786 29.460 -0.114 0.000 1.153 230 W HN -0.330 nan 8.180 nan 0.000 0.489 231 K N 0.433 120.346 120.400 -0.811 0.000 2.057 231 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 231 K C 1.835 178.183 176.600 -0.420 0.000 1.050 231 K CA 1.918 57.618 56.287 -0.979 0.000 0.935 231 K CB -0.291 31.533 32.500 -1.127 0.000 0.715 231 K HN 0.393 nan 8.250 nan 0.000 0.439 232 E N -0.459 119.647 120.200 -0.158 0.000 2.389 232 E HA -0.034 4.316 4.350 -0.000 0.000 0.199 232 E C 0.718 177.325 176.600 0.013 0.000 0.978 232 E CA 0.361 56.741 56.400 -0.034 0.000 0.912 232 E CB 0.382 30.116 29.700 0.056 0.000 0.907 232 E HN 0.219 nan 8.360 nan 0.000 0.494 233 D N -0.922 119.518 120.400 0.067 0.000 2.380 233 D HA 0.103 4.743 4.640 -0.000 0.000 0.212 233 D C 1.110 177.453 176.300 0.071 0.000 1.021 233 D CA 0.908 54.957 54.000 0.082 0.000 0.884 233 D CB 0.918 41.796 40.800 0.131 0.000 1.001 233 D HN 0.225 nan 8.370 nan 0.000 0.506 234 G N 0.458 109.306 108.800 0.081 0.000 2.176 234 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.232 234 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.232 234 G C 0.135 175.161 174.900 0.210 0.000 0.986 234 G CA -0.292 44.873 45.100 0.107 0.000 0.643 234 G HN 0.299 nan 8.290 nan 0.000 0.522 235 I N 2.081 122.808 120.570 0.261 0.000 2.282 235 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 235 I C 1.494 177.836 176.117 0.375 0.000 1.090 235 I CA 0.003 61.470 61.300 0.277 0.000 1.231 235 I CB 0.980 39.144 38.000 0.273 0.000 1.434 235 I HN 0.432 nan 8.210 nan 0.000 0.487 236 E N 4.981 125.344 120.200 0.272 0.000 2.502 236 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 236 E C 1.392 177.992 176.600 0.000 0.000 1.062 236 E CA 0.305 56.736 56.400 0.053 0.000 0.867 236 E CB 0.216 29.791 29.700 -0.209 0.000 0.888 236 E HN 0.773 nan 8.360 nan 0.000 0.510 237 E N 0.881 121.079 120.200 -0.003 0.000 2.017 237 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 237 E C 1.322 177.787 176.600 -0.224 0.000 0.997 237 E CA 1.456 57.739 56.400 -0.195 0.000 0.804 237 E CB -0.260 29.202 29.700 -0.397 0.000 0.757 237 E HN 0.463 nan 8.360 nan 0.000 0.448 238 Y N -0.685 119.587 120.300 -0.047 0.000 2.242 238 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 238 Y C 2.148 178.019 175.900 -0.048 0.000 1.137 238 Y CA 1.103 59.049 58.100 -0.257 0.000 1.181 238 Y CB -0.441 37.595 38.460 -0.706 0.000 0.989 238 Y HN 0.190 nan 8.280 nan 0.000 0.527 239 F N 0.856 120.900 119.950 0.157 0.000 2.234 239 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 239 F C 2.500 178.362 175.800 0.103 0.000 1.087 239 F CA 1.235 59.365 58.000 0.216 0.000 1.340 239 F CB -0.254 38.867 39.000 0.202 0.000 1.031 239 F HN -0.145 nan 8.300 nan 0.000 0.500 240 R N 0.586 121.095 120.500 0.014 0.000 2.115 240 R HA -0.113 4.227 4.340 -0.000 0.000 0.230 240 R C 1.967 178.265 176.300 -0.004 0.000 1.111 240 R CA 1.256 57.331 56.100 -0.042 0.000 0.976 240 R CB -0.060 30.166 30.300 -0.123 0.000 0.870 240 R HN 0.296 nan 8.270 nan 0.000 0.445 241 K N -0.607 119.788 120.400 -0.008 0.000 2.228 241 K HA 0.046 4.366 4.320 -0.000 0.000 0.202 241 K C 1.919 178.564 176.600 0.073 0.000 1.051 241 K CA 0.852 57.158 56.287 0.033 0.000 0.960 241 K CB 0.113 32.633 32.500 0.033 0.000 0.743 241 K HN 0.090 nan 8.250 nan 0.000 0.458 242 A N 1.856 124.716 122.820 0.068 0.000 1.969 242 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 242 A C 1.168 178.693 177.584 -0.099 0.000 1.169 242 A CA 0.750 52.811 52.037 0.040 0.000 0.635 242 A CB -0.202 18.825 19.000 0.045 0.000 0.810 242 A HN 0.085 nan 8.150 nan 0.000 0.445 243 I N 0.572 121.028 120.570 -0.189 0.000 2.392 243 I HA 0.339 4.509 4.170 -0.000 0.000 0.295 243 I C -0.714 175.371 176.117 -0.053 0.000 0.985 243 I CA -0.495 60.684 61.300 -0.203 0.000 1.221 243 I CB 1.256 39.000 38.000 -0.426 0.000 1.366 243 I HN 0.227 nan 8.210 nan 0.000 0.467 244 Q N 5.748 125.514 119.800 -0.056 0.000 2.248 244 Q HA 0.546 4.886 4.340 -0.000 0.000 0.263 244 Q C -2.454 173.538 176.000 -0.014 0.000 1.007 244 Q CA -2.271 53.549 55.803 0.028 0.000 0.877 244 Q CB 1.243 29.999 28.738 0.029 0.000 1.315 244 Q HN 0.297 nan 8.270 nan 0.000 0.454 245 P HA 0.121 nan 4.420 nan 0.000 0.275 245 P C 0.566 177.906 177.300 0.067 0.000 1.228 245 P CA -0.116 63.048 63.100 0.106 0.000 0.786 245 P CB 0.396 32.194 31.700 0.164 0.000 0.927 246 M N 0.157 119.804 119.600 0.078 0.000 2.358 246 M HA -0.126 4.353 4.480 -0.000 0.000 0.264 246 M C 1.024 177.325 176.300 0.003 0.000 1.064 246 M CA 1.800 57.124 55.300 0.039 0.000 1.093 246 M CB -0.996 31.618 32.600 0.023 0.000 1.401 246 M HN 0.091 nan 8.290 nan 0.000 0.440 247 E N 1.796 122.008 120.200 0.020 0.000 2.130 247 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 247 E C 1.873 178.471 176.600 -0.003 0.000 0.998 247 E CA 1.801 58.204 56.400 0.004 0.000 0.806 247 E CB -0.327 29.397 29.700 0.040 0.000 0.738 247 E HN 0.580 nan 8.360 nan 0.000 0.459 248 K N 0.867 121.261 120.400 -0.011 0.000 2.034 248 K HA -0.192 4.128 4.320 -0.000 0.000 0.214 248 K C 1.799 178.355 176.600 -0.072 0.000 1.051 248 K CA 1.843 58.077 56.287 -0.088 0.000 0.931 248 K CB -0.662 31.748 32.500 -0.150 0.000 0.715 248 K HN 0.129 nan 8.250 nan 0.000 0.446 249 A N -0.278 122.587 122.820 0.075 0.000 2.234 249 A HA -0.060 4.259 4.320 -0.000 0.000 0.216 249 A C 1.867 179.600 177.584 0.249 0.000 1.167 249 A CA 1.580 53.773 52.037 0.259 0.000 0.698 249 A CB -0.212 18.924 19.000 0.225 0.000 0.779 249 A HN 0.225 nan 8.150 nan 0.000 0.475 250 V N -1.423 118.565 119.914 0.122 0.000 3.398 250 V HA 0.076 4.196 4.120 -0.000 0.000 0.298 250 V C 1.457 177.548 176.094 -0.005 0.000 1.496 250 V CA 0.229 62.548 62.300 0.032 0.000 1.044 250 V CB -0.100 31.675 31.823 -0.079 0.000 0.880 250 V HN 0.601 nan 8.190 nan 0.000 0.443 251 E N 0.603 120.862 120.200 0.099 0.000 2.219 251 E HA -0.249 4.100 4.350 -0.000 0.000 0.198 251 E C 1.582 178.238 176.600 0.094 0.000 0.998 251 E CA 1.651 58.096 56.400 0.076 0.000 0.818 251 E CB -0.048 29.676 29.700 0.040 0.000 0.741 251 E HN 0.877 nan 8.360 nan 0.000 0.477 252 H N -0.705 118.354 119.070 -0.019 0.000 2.539 252 H HA 0.166 4.721 4.556 -0.001 0.000 0.267 252 H C 0.727 176.043 175.328 -0.020 0.000 0.982 252 H CA 0.002 56.037 56.048 -0.022 0.000 1.146 252 H CB -0.323 29.432 29.762 -0.012 0.000 1.382 252 H HN 0.041 nan 8.280 nan 0.000 0.577 253 L N 2.222 123.163 121.223 -0.470 0.000 2.379 253 L HA 0.333 4.673 4.340 -0.000 0.000 0.269 253 L C -2.181 174.610 176.870 -0.131 0.000 1.084 253 L CA -2.046 52.577 54.840 -0.361 0.000 0.802 253 L CB 1.248 43.078 42.059 -0.382 0.000 1.175 253 L HN -0.004 nan 8.230 nan 0.000 0.448 254 P HA 0.164 nan 4.420 nan 0.000 0.271 254 P C -1.222 176.098 177.300 0.034 0.000 1.216 254 P CA -0.088 63.063 63.100 0.084 0.000 0.776 254 P CB 0.597 32.316 31.700 0.031 0.000 0.881 255 K N 0.923 121.368 120.400 0.076 0.000 2.375 255 K HA 0.668 4.988 4.320 -0.000 0.000 0.249 255 K C -1.383 174.875 176.600 -0.570 0.000 0.942 255 K CA -1.104 54.861 56.287 -0.537 0.000 0.806 255 K CB 2.612 34.409 32.500 -1.172 0.000 1.227 255 K HN 0.198 nan 8.250 nan 0.000 0.430 256 V N 2.561 122.159 119.914 -0.527 0.000 2.577 256 V HA 0.512 4.632 4.120 -0.000 0.000 0.303 256 V C -1.607 174.330 176.094 -0.261 0.000 1.042 256 V CA -0.546 61.615 62.300 -0.231 0.000 0.872 256 V CB 0.957 32.730 31.823 -0.083 0.000 0.998 256 V HN 0.708 nan 8.190 nan 0.000 0.423 257 W N 7.121 128.378 121.300 -0.072 0.000 2.469 257 W HA 0.632 5.292 4.660 0.000 0.000 0.320 257 W C -0.066 176.436 176.519 -0.027 0.000 1.086 257 W CA -0.528 56.788 57.345 -0.048 0.000 1.211 257 W CB 1.863 31.292 29.460 -0.052 0.000 1.298 257 W HN 0.743 nan 8.180 nan 0.000 0.525 258 I N -0.248 120.422 120.570 0.167 0.000 2.693 258 I HA 0.522 4.692 4.170 -0.000 0.000 0.303 258 I C -0.221 175.961 176.117 0.108 0.000 1.025 258 I CA -1.305 60.053 61.300 0.098 0.000 1.086 258 I CB 1.867 39.884 38.000 0.028 0.000 1.268 258 I HN 0.216 nan 8.210 nan 0.000 0.440 259 K N 2.781 123.239 120.400 0.097 0.000 2.258 259 K HA 0.116 4.436 4.320 -0.000 0.000 0.264 259 K C 0.037 176.715 176.600 0.130 0.000 1.007 259 K CA -0.471 55.888 56.287 0.119 0.000 0.941 259 K CB 0.604 33.168 32.500 0.106 0.000 0.966 259 K HN 0.551 nan 8.250 nan 0.000 0.480 260 D N 0.831 121.362 120.400 0.218 0.000 2.158 260 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 260 D C 1.661 178.078 176.300 0.194 0.000 0.995 260 D CA 1.704 55.891 54.000 0.312 0.000 0.846 260 D CB -0.265 40.885 40.800 0.584 0.000 0.941 260 D HN 0.548 nan 8.370 nan 0.000 0.456 261 S N 0.043 115.842 115.700 0.165 0.000 2.469 261 S HA -0.013 4.457 4.470 -0.000 0.000 0.238 261 S C 1.904 176.571 174.600 0.112 0.000 0.998 261 S CA 0.886 59.160 58.200 0.124 0.000 0.957 261 S CB -0.051 63.220 63.200 0.120 0.000 0.764 261 S HN 0.329 nan 8.310 nan 0.000 0.514 262 A N 0.928 123.797 122.820 0.081 0.000 2.115 262 A HA 0.414 4.734 4.320 -0.000 0.000 0.211 262 A C 2.119 179.720 177.584 0.028 0.000 1.169 262 A CA 0.349 52.416 52.037 0.051 0.000 0.787 262 A CB -0.425 18.591 19.000 0.027 0.000 0.858 262 A HN 0.349 nan 8.150 nan 0.000 0.474 263 V N 0.213 120.115 119.914 -0.020 0.000 2.343 263 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 263 V C 2.981 179.066 176.094 -0.014 0.000 1.051 263 V CA 2.077 64.300 62.300 -0.128 0.000 1.036 263 V CB -1.025 30.508 31.823 -0.483 0.000 0.654 263 V HN 0.569 nan 8.190 nan 0.000 0.451 264 A N -0.411 122.487 122.820 0.129 0.000 2.014 264 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 264 A C 2.373 180.260 177.584 0.506 0.000 1.163 264 A CA 1.577 53.815 52.037 0.334 0.000 0.652 264 A CB -0.526 18.679 19.000 0.341 0.000 0.808 264 A HN 0.531 nan 8.150 nan 0.000 0.449 265 A N 0.044 123.052 122.820 0.312 0.000 1.873 265 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 265 A C 2.333 179.906 177.584 -0.019 0.000 1.186 265 A CA 2.009 54.033 52.037 -0.023 0.000 0.616 265 A CB -1.191 17.715 19.000 -0.157 0.000 0.823 265 A HN 1.173 nan 8.150 nan 0.000 0.442 266 V N -0.831 119.081 119.914 -0.004 0.000 2.667 266 V HA -0.137 3.983 4.120 -0.000 0.000 0.252 266 V C 2.289 178.368 176.094 -0.026 0.000 1.065 266 V CA 2.623 64.904 62.300 -0.033 0.000 1.083 266 V CB -1.777 30.019 31.823 -0.046 0.000 0.692 266 V HN 0.698 nan 8.190 nan 0.000 0.468 267 T N -3.079 111.474 114.554 -0.001 0.000 3.051 267 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 267 T C 1.569 176.190 174.700 -0.133 0.000 1.127 267 T CA 1.540 63.597 62.100 -0.072 0.000 1.107 267 T CB -0.866 67.945 68.868 -0.094 0.000 0.898 267 T HN 0.723 nan 8.240 nan 0.000 0.517 268 H N 0.484 119.539 119.070 -0.024 0.000 2.517 268 H HA 0.343 4.898 4.556 -0.001 0.000 0.282 268 H C 1.912 177.192 175.328 -0.079 0.000 1.023 268 H CA 0.266 56.299 56.048 -0.025 0.000 1.169 268 H CB 0.225 29.992 29.762 0.008 0.000 1.454 268 H HN 0.620 nan 8.280 nan 0.000 0.556 269 G N 0.972 109.761 108.800 -0.019 0.000 2.179 269 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.260 269 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.260 269 G C 0.605 175.463 174.900 -0.071 0.000 0.977 269 G CA 0.179 45.249 45.100 -0.050 0.000 0.641 269 G HN 0.620 nan 8.290 nan 0.000 0.533 270 A N 0.263 123.026 122.820 -0.095 0.000 2.520 270 A HA 0.500 4.820 4.320 -0.000 0.000 0.245 270 A C 0.374 177.898 177.584 -0.099 0.000 1.072 270 A CA 0.466 52.420 52.037 -0.139 0.000 0.761 270 A CB 0.266 19.130 19.000 -0.226 0.000 1.004 270 A HN 0.288 nan 8.150 nan 0.000 0.499 271 D N 0.547 120.894 120.400 -0.088 0.000 2.339 271 D HA 0.343 4.983 4.640 -0.000 0.000 0.245 271 D C -0.134 176.128 176.300 -0.063 0.000 1.115 271 D CA 0.014 53.974 54.000 -0.067 0.000 0.917 271 D CB 1.015 41.781 40.800 -0.056 0.000 1.192 271 D HN 0.408 nan 8.370 nan 0.000 0.428 272 L N 1.722 122.916 121.223 -0.049 0.000 2.283 272 L HA 0.492 4.832 4.340 -0.000 0.000 0.287 272 L C -0.252 176.600 176.870 -0.030 0.000 1.073 272 L CA -0.276 54.540 54.840 -0.039 0.000 0.822 272 L CB 0.161 42.200 42.059 -0.033 0.000 1.186 272 L HN 0.350 nan 8.230 nan 0.000 0.436 273 A N 4.388 127.191 122.820 -0.028 0.000 2.287 273 A HA 0.447 4.766 4.320 -0.000 0.000 0.273 273 A C 1.270 178.851 177.584 -0.006 0.000 1.091 273 A CA -0.151 51.875 52.037 -0.019 0.000 0.817 273 A CB 0.648 19.635 19.000 -0.023 0.000 1.069 273 A HN 0.703 nan 8.150 nan 0.000 0.492 274 V N 1.132 121.045 119.914 -0.001 0.000 2.282 274 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 274 V C -0.601 175.501 176.094 0.015 0.000 1.057 274 V CA 2.710 65.015 62.300 0.008 0.000 1.032 274 V CB -1.683 30.146 31.823 0.009 0.000 0.645 274 V HN 0.807 nan 8.190 nan 0.000 0.447 275 P HA -0.090 nan 4.420 nan 0.000 0.226 275 P C 1.321 178.638 177.300 0.029 0.000 1.146 275 P CA 1.613 64.726 63.100 0.021 0.000 0.773 275 P CB -0.326 31.385 31.700 0.018 0.000 0.772 276 G N -1.476 107.340 108.800 0.026 0.000 2.939 276 G HA2 0.040 4.000 3.960 -0.000 0.000 0.210 276 G HA3 0.040 4.000 3.960 -0.000 0.000 0.210 276 G C 0.476 175.403 174.900 0.046 0.000 1.160 276 G CA -0.031 45.090 45.100 0.034 0.000 0.770 276 G HN 0.114 nan 8.290 nan 0.000 0.543 277 I N 1.118 121.715 120.570 0.045 0.000 2.519 277 I HA 0.404 4.573 4.170 -0.000 0.000 0.287 277 I C 1.105 177.264 176.117 0.071 0.000 1.047 277 I CA -0.740 60.597 61.300 0.062 0.000 1.381 277 I CB 1.213 39.245 38.000 0.054 0.000 1.417 277 I HN 0.048 nan 8.210 nan 0.000 0.540 278 A N 5.738 128.618 122.820 0.099 0.000 2.127 278 A HA 0.294 4.614 4.320 -0.000 0.000 0.204 278 A C 0.672 178.291 177.584 0.058 0.000 1.243 278 A CA 0.333 52.415 52.037 0.076 0.000 0.887 278 A CB 0.552 19.604 19.000 0.086 0.000 0.933 278 A HN 0.682 nan 8.150 nan 0.000 0.479 279 K N -0.162 120.311 120.400 0.121 0.000 2.609 279 K HA 0.443 4.763 4.320 -0.000 0.000 0.261 279 K C -1.892 174.904 176.600 0.326 0.000 0.945 279 K CA -0.276 56.076 56.287 0.108 0.000 0.898 279 K CB 1.709 34.154 32.500 -0.092 0.000 1.349 279 K HN 0.406 nan 8.250 nan 0.000 0.420 280 L N -1.417 119.948 121.223 0.238 0.000 2.341 280 L HA 0.635 4.974 4.340 -0.000 0.000 0.254 280 L C -0.732 176.280 176.870 0.236 0.000 1.040 280 L CA -1.110 53.882 54.840 0.254 0.000 0.837 280 L CB 1.666 43.804 42.059 0.132 0.000 1.425 280 L HN 0.540 nan 8.230 nan 0.000 0.414 281 H N 0.331 119.558 119.070 0.262 0.000 2.582 281 H HA 0.629 5.185 4.556 -0.001 0.000 0.345 281 H C 0.127 175.516 175.328 0.100 0.000 1.104 281 H CA 0.024 56.182 56.048 0.182 0.000 1.390 281 H CB 1.631 31.469 29.762 0.127 0.000 1.461 281 H HN 0.907 nan 8.280 nan 0.000 0.551 282 A N 1.855 124.812 122.820 0.228 0.000 2.332 282 A HA 0.454 4.774 4.320 -0.000 0.000 0.258 282 A C 1.391 179.032 177.584 0.095 0.000 1.087 282 A CA 0.331 52.443 52.037 0.124 0.000 0.802 282 A CB -0.381 18.673 19.000 0.090 0.000 1.042 282 A HN 1.061 nan 8.150 nan 0.000 0.489 283 G N -0.055 108.783 108.800 0.063 0.000 2.176 283 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.232 283 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.232 283 G C 0.171 175.094 174.900 0.038 0.000 0.986 283 G CA 0.078 45.203 45.100 0.041 0.000 0.643 283 G HN 0.775 nan 8.290 nan 0.000 0.522 284 I N 1.450 122.051 120.570 0.050 0.000 2.598 284 I HA 0.210 4.379 4.170 -0.000 0.000 0.284 284 I C 0.762 176.895 176.117 0.027 0.000 1.140 284 I CA 0.597 61.920 61.300 0.038 0.000 1.420 284 I CB 0.635 38.661 38.000 0.043 0.000 1.387 284 I HN 0.031 nan 8.210 nan 0.000 0.553 285 K N 6.391 126.803 120.400 0.019 0.000 2.208 285 K HA 0.495 4.815 4.320 -0.000 0.000 0.247 285 K C -0.407 176.200 176.600 0.012 0.000 0.953 285 K CA -0.959 55.337 56.287 0.016 0.000 0.837 285 K CB 1.467 33.977 32.500 0.016 0.000 1.131 285 K HN 0.450 nan 8.250 nan 0.000 0.431 286 R N 0.434 120.940 120.500 0.010 0.000 2.537 286 R HA -0.049 4.291 4.340 -0.000 0.000 0.281 286 R C 0.937 177.240 176.300 0.006 0.000 0.988 286 R CA 1.323 57.426 56.100 0.006 0.000 1.077 286 R CB -0.116 30.188 30.300 0.006 0.000 0.932 286 R HN 1.037 nan 8.270 nan 0.000 0.409 287 G N 2.077 110.878 108.800 0.003 0.000 2.268 287 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.240 287 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.240 287 G C -0.092 174.810 174.900 0.003 0.000 1.010 287 G CA 0.140 45.242 45.100 0.003 0.000 0.618 287 G HN 0.630 nan 8.290 nan 0.000 0.516 288 D N 0.289 120.691 120.400 0.004 0.000 2.443 288 D HA 0.369 5.009 4.640 -0.000 0.000 0.234 288 D C 0.638 176.935 176.300 -0.006 0.000 1.172 288 D CA -0.025 53.976 54.000 0.002 0.000 0.878 288 D CB 0.870 41.672 40.800 0.002 0.000 1.204 288 D HN 0.454 nan 8.370 nan 0.000 0.453 289 L N 2.768 123.985 121.223 -0.010 0.000 2.265 289 L HA 0.375 4.715 4.340 -0.000 0.000 0.288 289 L C -0.693 176.152 176.870 -0.042 0.000 1.058 289 L CA -0.454 54.375 54.840 -0.018 0.000 0.809 289 L CB 0.919 42.972 42.059 -0.010 0.000 1.179 289 L HN 0.196 nan 8.230 nan 0.000 0.429 290 V N 3.034 122.919 119.914 -0.047 0.000 2.680 290 V HA 0.946 5.066 4.120 -0.000 0.000 0.309 290 V C 0.160 176.196 176.094 -0.097 0.000 1.052 290 V CA -0.466 61.789 62.300 -0.075 0.000 0.908 290 V CB 1.192 32.975 31.823 -0.067 0.000 1.001 290 V HN 1.057 nan 8.190 nan 0.000 0.431 291 A N 5.113 127.844 122.820 -0.147 0.000 2.401 291 A HA 0.766 5.086 4.320 -0.000 0.000 0.259 291 A C -0.177 177.272 177.584 -0.223 0.000 1.103 291 A CA -0.448 51.488 52.037 -0.168 0.000 0.789 291 A CB 0.018 18.894 19.000 -0.207 0.000 1.035 291 A HN 0.926 nan 8.150 nan 0.000 0.491 292 I N 3.832 124.302 120.570 -0.167 0.000 2.330 292 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 292 I C -0.353 175.647 176.117 -0.196 0.000 1.001 292 I CA -0.181 61.009 61.300 -0.183 0.000 1.193 292 I CB 1.166 39.106 38.000 -0.101 0.000 1.345 292 I HN 0.550 nan 8.210 nan 0.000 0.461 293 M N 4.629 124.047 119.600 -0.303 0.000 2.578 293 M HA 0.429 4.909 4.480 -0.000 0.000 0.321 293 M C 0.260 176.536 176.300 -0.040 0.000 1.182 293 M CA -0.749 54.415 55.300 -0.226 0.000 0.965 293 M CB 1.541 33.861 32.600 -0.468 0.000 1.694 293 M HN 0.535 nan 8.290 nan 0.000 0.461 294 T N -1.325 113.265 114.554 0.059 0.000 2.754 294 T HA 0.500 4.850 4.350 -0.000 0.000 0.286 294 T C 1.217 176.099 174.700 0.303 0.000 0.997 294 T CA -0.694 61.491 62.100 0.143 0.000 0.982 294 T CB 0.780 69.725 68.868 0.129 0.000 1.027 294 T HN 0.585 nan 8.240 nan 0.000 0.529 295 L N -0.027 121.357 121.223 0.268 0.000 2.478 295 L HA 0.102 4.442 4.340 -0.000 0.000 0.223 295 L C 2.451 179.428 176.870 0.179 0.000 1.140 295 L CA 0.879 55.852 54.840 0.222 0.000 0.842 295 L CB -0.384 41.758 42.059 0.138 0.000 0.953 295 L HN 0.695 nan 8.230 nan 0.000 0.452 296 K N -0.411 120.113 120.400 0.207 0.000 2.487 296 K HA -0.011 4.308 4.320 -0.000 0.000 0.192 296 K C -0.279 176.427 176.600 0.177 0.000 1.027 296 K CA 0.112 56.498 56.287 0.166 0.000 1.054 296 K CB 0.072 32.678 32.500 0.177 0.000 0.824 296 K HN 0.174 nan 8.250 nan 0.000 0.510 297 D N 1.704 122.245 120.400 0.234 0.000 2.835 297 D HA -0.136 4.503 4.640 -0.000 0.000 0.230 297 D C -0.870 175.531 176.300 0.168 0.000 1.130 297 D CA 1.044 55.188 54.000 0.239 0.000 0.738 297 D CB -0.995 39.936 40.800 0.218 0.000 1.090 297 D HN 0.466 nan 8.370 nan 0.000 0.433 298 E N 0.154 120.460 120.200 0.176 0.000 2.301 298 E HA 0.416 4.765 4.350 -0.000 0.000 0.275 298 E C 0.279 176.928 176.600 0.082 0.000 1.030 298 E CA -0.846 55.654 56.400 0.167 0.000 0.852 298 E CB 1.419 31.285 29.700 0.277 0.000 1.060 298 E HN 0.059 nan 8.360 nan 0.000 0.401 299 L N 3.952 125.202 121.223 0.045 0.000 2.315 299 L HA 0.053 4.393 4.340 -0.000 0.000 0.283 299 L C 0.079 176.955 176.870 0.009 0.000 1.089 299 L CA 0.368 55.200 54.840 -0.014 0.000 0.833 299 L CB 0.847 42.868 42.059 -0.064 0.000 1.170 299 L HN 0.547 nan 8.230 nan 0.000 0.442 300 V N 4.706 124.616 119.914 -0.006 0.000 2.403 300 V HA 0.496 4.616 4.120 -0.000 0.000 0.239 300 V C 0.852 176.981 176.094 0.057 0.000 1.041 300 V CA 0.935 63.226 62.300 -0.014 0.000 1.051 300 V CB -0.413 31.372 31.823 -0.065 0.000 0.704 300 V HN 0.896 nan 8.190 nan 0.000 0.472 301 A N -0.655 122.203 122.820 0.063 0.000 2.593 301 A HA 0.777 5.097 4.320 -0.000 0.000 0.290 301 A C -2.028 175.629 177.584 0.122 0.000 1.126 301 A CA -0.382 51.722 52.037 0.111 0.000 0.695 301 A CB 1.756 20.757 19.000 0.001 0.000 1.290 301 A HN 0.106 nan 8.150 nan 0.000 0.414 302 L N 0.166 121.484 121.223 0.159 0.000 2.346 302 L HA 0.901 5.241 4.340 -0.000 0.000 0.274 302 L C 0.515 177.406 176.870 0.034 0.000 1.007 302 L CA 0.757 55.663 54.840 0.110 0.000 0.818 302 L CB 1.812 44.009 42.059 0.230 0.000 1.284 302 L HN 1.317 nan 8.230 nan 0.000 0.424 303 G N 2.314 111.116 108.800 0.003 0.000 2.634 303 G HA2 0.438 4.397 3.960 -0.000 0.000 0.309 303 G HA3 0.438 4.397 3.960 -0.000 0.000 0.309 303 G C -1.921 172.970 174.900 -0.016 0.000 1.299 303 G CA -0.614 44.478 45.100 -0.013 0.000 0.798 303 G HN 0.548 nan 8.290 nan 0.000 0.490 304 K N -0.175 120.215 120.400 -0.018 0.000 2.443 304 K HA 0.688 5.008 4.320 -0.000 0.000 0.252 304 K C -0.162 176.428 176.600 -0.015 0.000 0.933 304 K CA -0.518 55.761 56.287 -0.014 0.000 0.792 304 K CB 2.019 34.513 32.500 -0.010 0.000 1.185 304 K HN 0.863 nan 8.250 nan 0.000 0.425 305 A N 4.081 126.894 122.820 -0.012 0.000 2.445 305 A HA 0.244 4.564 4.320 -0.000 0.000 0.242 305 A C 0.561 178.141 177.584 -0.007 0.000 1.075 305 A CA -0.126 51.906 52.037 -0.009 0.000 0.777 305 A CB 0.187 19.185 19.000 -0.003 0.000 1.013 305 A HN 0.848 nan 8.150 nan 0.000 0.493 306 M N 0.954 120.550 119.600 -0.007 0.000 2.306 306 M HA 0.319 4.799 4.480 -0.000 0.000 0.292 306 M C -0.243 176.056 176.300 -0.002 0.000 1.018 306 M CA 0.854 56.150 55.300 -0.006 0.000 1.007 306 M CB -0.551 32.043 32.600 -0.010 0.000 1.510 306 M HN 0.714 nan 8.290 nan 0.000 0.537 307 M N -0.060 119.541 119.600 0.001 0.000 2.531 307 M HA 0.332 4.812 4.480 -0.000 0.000 0.286 307 M C 0.349 176.655 176.300 0.010 0.000 1.232 307 M CA -0.556 54.748 55.300 0.006 0.000 0.877 307 M CB 2.515 35.119 32.600 0.007 0.000 1.726 307 M HN 0.077 nan 8.290 nan 0.000 0.463 308 T N -1.633 112.929 114.554 0.013 0.000 2.715 308 T HA 0.222 4.572 4.350 -0.000 0.000 0.320 308 T C 0.958 175.672 174.700 0.025 0.000 1.046 308 T CA -0.293 61.819 62.100 0.019 0.000 0.983 308 T CB 0.490 69.369 68.868 0.019 0.000 1.183 308 T HN 0.590 nan 8.240 nan 0.000 0.522 309 S N -0.003 115.717 115.700 0.033 0.000 2.377 309 S HA -0.064 4.406 4.470 -0.000 0.000 0.223 309 S C 2.292 176.915 174.600 0.037 0.000 1.030 309 S CA 0.372 58.598 58.200 0.043 0.000 0.970 309 S CB -0.363 62.872 63.200 0.059 0.000 0.830 309 S HN 0.583 nan 8.310 nan 0.000 0.473 310 Q N 1.265 121.083 119.800 0.031 0.000 2.167 310 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 310 Q C 1.915 177.928 176.000 0.021 0.000 0.970 310 Q CA 1.124 56.943 55.803 0.026 0.000 0.855 310 Q CB -0.300 28.451 28.738 0.022 0.000 0.911 310 Q HN 0.656 nan 8.270 nan 0.000 0.438 311 E N 0.103 120.315 120.200 0.019 0.000 2.028 311 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 311 E C 2.100 178.710 176.600 0.017 0.000 0.988 311 E CA 0.901 57.311 56.400 0.015 0.000 0.799 311 E CB -0.170 29.538 29.700 0.012 0.000 0.755 311 E HN 0.314 nan 8.360 nan 0.000 0.447 312 M N 0.340 119.952 119.600 0.020 0.000 2.195 312 M HA -0.203 4.277 4.480 -0.000 0.000 0.260 312 M C 2.306 178.620 176.300 0.024 0.000 1.066 312 M CA 1.026 56.339 55.300 0.021 0.000 1.089 312 M CB -0.199 32.416 32.600 0.026 0.000 1.377 312 M HN 0.118 nan 8.290 nan 0.000 0.411 313 L N 0.410 121.648 121.223 0.026 0.000 2.022 313 L HA -0.104 4.236 4.340 -0.000 0.000 0.204 313 L C 2.130 179.012 176.870 0.020 0.000 1.076 313 L CA 1.921 56.777 54.840 0.026 0.000 0.749 313 L CB -0.588 41.488 42.059 0.028 0.000 0.903 313 L HN 0.208 nan 8.230 nan 0.000 0.439 314 E N -0.457 119.753 120.200 0.017 0.000 2.077 314 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 314 E C 0.744 177.352 176.600 0.012 0.000 0.989 314 E CA 0.807 57.215 56.400 0.014 0.000 0.800 314 E CB -0.168 29.539 29.700 0.012 0.000 0.746 314 E HN 0.363 nan 8.360 nan 0.000 0.452 315 K N 0.126 120.533 120.400 0.012 0.000 2.344 315 K HA -0.011 4.309 4.320 -0.000 0.000 0.260 315 K C 0.992 177.599 176.600 0.011 0.000 0.988 315 K CA 1.090 57.383 56.287 0.010 0.000 0.909 315 K CB 0.569 33.075 32.500 0.009 0.000 0.968 315 K HN 0.166 nan 8.250 nan 0.000 0.505 316 T N -2.224 112.335 114.554 0.009 0.000 3.009 316 T HA 0.184 4.534 4.350 -0.000 0.000 0.267 316 T C -0.098 174.607 174.700 0.008 0.000 0.942 316 T CA -0.407 61.699 62.100 0.010 0.000 0.883 316 T CB 0.398 69.272 68.868 0.010 0.000 1.192 316 T HN 0.390 nan 8.240 nan 0.000 0.524 317 K N 0.668 121.071 120.400 0.005 0.000 2.508 317 K HA 0.678 4.998 4.320 -0.000 0.000 0.260 317 K C -0.563 176.036 176.600 -0.002 0.000 0.949 317 K CA -0.813 55.475 56.287 0.001 0.000 0.834 317 K CB 2.441 34.941 32.500 0.000 0.000 1.365 317 K HN 0.387 nan 8.250 nan 0.000 0.437 318 G N 1.086 109.883 108.800 -0.006 0.000 2.362 318 G HA2 0.023 3.983 3.960 -0.000 0.000 0.656 318 G HA3 0.023 3.983 3.960 -0.000 0.000 0.656 318 G C -1.338 173.555 174.900 -0.012 0.000 1.376 318 G CA -1.166 43.928 45.100 -0.009 0.000 0.971 318 G HN 0.300 nan 8.290 nan 0.000 0.636 319 I N 1.653 122.214 120.570 -0.015 0.000 2.505 319 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 319 I C 1.583 177.692 176.117 -0.014 0.000 1.104 319 I CA 0.694 61.983 61.300 -0.019 0.000 1.387 319 I CB 0.517 38.503 38.000 -0.023 0.000 1.404 319 I HN 0.917 nan 8.210 nan 0.000 0.528 320 A N 6.650 129.462 122.820 -0.013 0.000 2.063 320 A HA 0.302 4.622 4.320 -0.000 0.000 0.211 320 A C 0.631 178.207 177.584 -0.013 0.000 1.177 320 A CA 0.399 52.431 52.037 -0.008 0.000 0.759 320 A CB 0.492 19.491 19.000 -0.003 0.000 0.857 320 A HN 0.436 nan 8.150 nan 0.000 0.468 321 V N 1.128 121.030 119.914 -0.020 0.000 2.655 321 V HA 0.225 4.344 4.120 -0.000 0.000 0.301 321 V C -1.700 174.376 176.094 -0.029 0.000 1.082 321 V CA -1.015 61.270 62.300 -0.025 0.000 0.899 321 V CB 1.774 33.579 31.823 -0.031 0.000 1.014 321 V HN 0.363 nan 8.190 nan 0.000 0.429 322 D N 3.992 124.376 120.400 -0.027 0.000 2.346 322 D HA 0.179 4.818 4.640 -0.000 0.000 0.260 322 D C -0.042 176.237 176.300 -0.034 0.000 1.252 322 D CA 0.260 54.241 54.000 -0.031 0.000 0.895 322 D CB 1.362 42.146 40.800 -0.027 0.000 1.097 322 D HN 0.263 nan 8.370 nan 0.000 0.489 323 V N 5.045 124.934 119.914 -0.042 0.000 2.479 323 V HA 0.067 4.187 4.120 -0.000 0.000 0.281 323 V C 1.278 177.341 176.094 -0.051 0.000 1.031 323 V CA 0.428 62.700 62.300 -0.046 0.000 1.038 323 V CB 1.013 32.803 31.823 -0.055 0.000 0.981 323 V HN 0.612 nan 8.190 nan 0.000 0.478 324 E N 2.781 122.952 120.200 -0.049 0.000 2.391 324 E HA 0.209 4.559 4.350 -0.000 0.000 0.206 324 E C -0.122 176.424 176.600 -0.090 0.000 0.851 324 E CA 0.026 56.393 56.400 -0.056 0.000 1.059 324 E CB 0.657 30.337 29.700 -0.035 0.000 1.065 324 E HN 0.419 nan 8.360 nan 0.000 0.512 325 K N 1.506 121.844 120.400 -0.104 0.000 2.545 325 K HA 0.384 4.704 4.320 -0.000 0.000 0.252 325 K C -1.165 175.245 176.600 -0.317 0.000 0.948 325 K CA -0.519 55.624 56.287 -0.240 0.000 0.827 325 K CB 2.572 34.935 32.500 -0.227 0.000 1.128 325 K HN -0.155 nan 8.250 nan 0.000 0.429 326 V N 4.901 124.581 119.914 -0.391 0.000 2.347 326 V HA 0.307 4.427 4.120 -0.000 0.000 0.280 326 V C 0.619 176.450 176.094 -0.438 0.000 1.021 326 V CA -0.373 61.749 62.300 -0.297 0.000 0.847 326 V CB 0.450 32.158 31.823 -0.192 0.000 0.990 326 V HN 0.638 nan 8.190 nan 0.000 0.444 327 F N 1.969 121.881 119.950 -0.063 0.000 2.317 327 F HA 0.262 4.789 4.527 -0.001 0.000 0.290 327 F C 1.391 177.130 175.800 -0.100 0.000 1.075 327 F CA 0.142 58.127 58.000 -0.026 0.000 1.380 327 F CB 0.168 39.180 39.000 0.019 0.000 1.093 327 F HN 0.342 nan 8.300 nan 0.000 0.524 328 M N 2.819 122.386 119.600 -0.054 0.000 2.269 328 M HA 0.151 4.631 4.480 -0.000 0.000 0.350 328 M C -2.339 173.705 176.300 -0.426 0.000 1.429 328 M CA -1.743 53.319 55.300 -0.396 0.000 1.063 328 M CB 0.485 32.904 32.600 -0.302 0.000 1.841 328 M HN -0.260 nan 8.290 nan 0.000 0.455 329 P HA 0.045 nan 4.420 nan 0.000 0.268 329 P C -0.503 176.612 177.300 -0.309 0.000 1.208 329 P CA 0.160 62.986 63.100 -0.457 0.000 0.777 329 P CB 0.441 31.798 31.700 -0.572 0.000 0.875 330 R N 1.470 121.879 120.500 -0.153 0.000 2.276 330 R HA -0.040 4.300 4.340 -0.000 0.000 0.203 330 R C 0.990 177.345 176.300 0.092 0.000 1.017 330 R CA 0.992 57.036 56.100 -0.093 0.000 1.010 330 R CB -0.152 30.002 30.300 -0.244 0.000 0.900 330 R HN 0.632 nan 8.270 nan 0.000 0.469 331 D N -1.210 119.286 120.400 0.160 0.000 2.369 331 D HA -0.078 4.561 4.640 -0.000 0.000 0.211 331 D C 0.975 177.543 176.300 0.447 0.000 1.077 331 D CA -0.103 54.055 54.000 0.263 0.000 0.842 331 D CB -0.046 40.900 40.800 0.243 0.000 0.947 331 D HN 0.081 nan 8.370 nan 0.000 0.509 332 W N 0.843 122.282 121.300 0.231 0.000 2.402 332 W HA 0.078 4.738 4.660 0.000 0.000 0.286 332 W C 0.257 176.888 176.519 0.188 0.000 1.221 332 W CA 0.173 57.705 57.345 0.312 0.000 1.257 332 W CB -0.610 29.115 29.460 0.442 0.000 1.120 332 W HN -0.081 nan 8.180 nan 0.000 0.551 333 Y N -0.287 120.126 120.300 0.189 0.000 2.485 333 Y HA 0.394 4.944 4.550 0.000 0.000 0.345 333 Y C -1.773 173.958 175.900 -0.282 0.000 0.998 333 Y CA -3.523 54.499 58.100 -0.130 0.000 1.059 333 Y CB 0.505 38.931 38.460 -0.057 0.000 1.234 333 Y HN -0.407 nan 8.280 nan 0.000 0.461 334 P HA 0.066 nan 4.420 nan 0.000 0.269 334 P C -0.957 176.154 177.300 -0.315 0.000 1.215 334 P CA -0.388 62.442 63.100 -0.450 0.000 0.780 334 P CB 0.556 31.830 31.700 -0.711 0.000 0.898 335 K N 2.766 122.944 120.400 -0.370 0.000 2.307 335 K HA 0.132 4.452 4.320 -0.000 0.000 0.240 335 K C 0.273 176.529 176.600 -0.573 0.000 1.214 335 K CA -0.399 55.498 56.287 -0.649 0.000 1.149 335 K CB -0.231 31.598 32.500 -1.118 0.000 1.668 335 K HN 0.290 nan 8.250 nan 0.000 0.314 336 L N 0.664 121.738 121.223 -0.249 0.000 2.749 336 L HA -0.046 4.293 4.340 -0.000 0.000 0.245 336 L C 0.640 177.516 176.870 0.010 0.000 1.156 336 L CA 0.785 55.555 54.840 -0.118 0.000 0.890 336 L CB -2.173 39.863 42.059 -0.039 0.000 1.036 336 L HN 0.553 nan 8.230 nan 0.000 0.441 337 W N 0.000 121.264 121.300 -0.060 0.000 2.388 337 W HA 0.000 4.660 4.660 0.001 0.000 0.303 337 W CA 0.000 57.315 57.345 -0.049 0.000 1.226 337 W CB 0.000 29.424 29.460 -0.060 0.000 1.126 337 W HN 0.000 nan 8.180 nan 0.000 0.535