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 1wrv_1_B DATA FIRST_RESID 2 DATA SEQUENCE QIKAGLIWMN GAFVPQEEAK TSVLSHALHY GTSVFEGIRA YETAKGPAIF DATA SEQUENCE RLKEHVKRFY NSAKVLRMEI PFAPEELEEA IKEVVRRNGY RSCYIRPLAW DATA SEQUENCE MGAKALGVNP LPNNPAEVMV AAWEWGAYLG EEAVRKGARL ITSSWARFPA DATA SEQUENCE NVMPGKAKVG GNYVNSALAK MEAVAAGADE ALLLDEEGYV AEGSGENLFF DATA SEQUENCE VRDGVIYALE HSVNLEGITR DSVIRIAKDL GYEVQVVRAT RDQLYMADEV DATA SEQUENCE FMTGTAAEVT PVSMIDWRPI GKGTAGPVAL RLREVYLEAV TGRRPEYEGW DATA SEQUENCE LTYVN 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.870 176.000 -0.216 0.000 1.003 2 Q CA 0.000 55.702 55.803 -0.169 0.000 1.022 2 Q CB 0.000 28.628 28.738 -0.184 0.000 1.108 3 I N 2.889 123.266 120.570 -0.323 0.000 2.634 3 I HA 0.081 4.250 4.170 -0.000 0.000 0.284 3 I C 0.179 176.111 176.117 -0.308 0.000 1.124 3 I CA -0.377 60.642 61.300 -0.469 0.000 1.417 3 I CB 0.578 38.056 38.000 -0.870 0.000 1.396 3 I HN 0.399 nan 8.210 nan 0.000 0.571 4 K N 6.795 127.066 120.400 -0.216 0.000 2.222 4 K HA 0.370 4.690 4.320 -0.000 0.000 0.243 4 K C 0.146 176.793 176.600 0.078 0.000 1.160 4 K CA -0.302 55.957 56.287 -0.046 0.000 1.090 4 K CB 0.760 33.264 32.500 0.007 0.000 1.694 4 K HN 0.682 nan 8.250 nan 0.000 0.361 5 A N 1.760 124.617 122.820 0.061 0.000 1.943 5 A HA 0.330 4.650 4.320 -0.000 0.000 0.213 5 A C 1.262 179.008 177.584 0.271 0.000 1.181 5 A CA 1.049 53.230 52.037 0.240 0.000 0.653 5 A CB -0.572 18.517 19.000 0.148 0.000 0.833 5 A HN 0.927 nan 8.150 nan 0.000 0.451 6 G N -0.678 108.211 108.800 0.148 0.000 2.509 6 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.256 6 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.256 6 G C -0.045 174.923 174.900 0.113 0.000 1.152 6 G CA -0.081 45.083 45.100 0.106 0.000 0.951 6 G HN 0.742 nan 8.290 nan 0.000 0.559 7 L N 1.153 122.439 121.223 0.105 0.000 2.418 7 L HA 0.490 4.829 4.340 -0.000 0.000 0.274 7 L C 0.487 177.567 176.870 0.350 0.000 1.135 7 L CA 0.005 54.962 54.840 0.195 0.000 0.870 7 L CB 0.394 42.531 42.059 0.131 0.000 1.154 7 L HN 0.364 nan 8.230 nan 0.000 0.462 8 I N 2.099 122.858 120.570 0.316 0.000 2.474 8 I HA 0.189 4.359 4.170 -0.000 0.000 0.294 8 I C -0.622 175.556 176.117 0.102 0.000 1.005 8 I CA -0.560 60.895 61.300 0.258 0.000 1.113 8 I CB 1.921 40.013 38.000 0.153 0.000 1.289 8 I HN 0.600 nan 8.210 nan 0.000 0.436 9 W N 8.357 129.427 121.300 -0.382 0.000 2.356 9 W HA 0.330 4.990 4.660 -0.000 0.000 0.311 9 W C -0.791 175.526 176.519 -0.336 0.000 1.328 9 W CA -0.328 56.522 57.345 -0.825 0.000 1.251 9 W CB 0.639 29.469 29.460 -1.050 0.000 1.280 9 W HN 0.240 nan 8.180 nan 0.000 0.524 10 M N 7.369 126.594 119.600 -0.625 0.000 2.046 10 M HA 0.101 4.580 4.480 -0.000 0.000 0.309 10 M C 0.142 175.976 176.300 -0.778 0.000 0.935 10 M CA -0.334 54.697 55.300 -0.449 0.000 0.915 10 M CB 0.940 33.434 32.600 -0.177 0.000 1.474 10 M HN 0.547 nan 8.290 nan 0.000 0.415 11 N N 2.664 120.829 118.700 -0.892 0.000 2.707 11 N HA -0.222 4.517 4.740 -0.000 0.000 0.253 11 N C 0.832 175.898 175.510 -0.739 0.000 0.998 11 N CA 1.299 53.946 53.050 -0.672 0.000 0.751 11 N CB -0.565 37.837 38.487 -0.142 0.000 0.920 11 N HN 1.187 nan 8.380 nan 0.000 0.539 12 G N -2.296 105.427 108.800 -1.794 0.000 2.231 12 G HA2 0.075 4.035 3.960 -0.000 0.000 0.206 12 G HA3 0.075 4.035 3.960 -0.000 0.000 0.206 12 G C -0.116 174.467 174.900 -0.528 0.000 0.996 12 G CA 0.254 44.941 45.100 -0.688 0.000 0.645 12 G HN 1.142 nan 8.290 nan 0.000 0.498 13 A N -0.557 121.768 122.820 -0.825 0.000 2.547 13 A HA 0.767 5.087 4.320 -0.000 0.000 0.297 13 A C -0.838 176.532 177.584 -0.356 0.000 1.056 13 A CA -0.693 51.142 52.037 -0.336 0.000 0.688 13 A CB 0.879 19.807 19.000 -0.121 0.000 1.282 13 A HN 0.730 nan 8.150 nan 0.000 0.400 14 F N 1.118 121.062 119.950 -0.010 0.000 2.443 14 F HA 0.470 4.997 4.527 -0.000 0.000 0.353 14 F C 0.871 176.674 175.800 0.005 0.000 1.101 14 F CA 0.485 58.511 58.000 0.044 0.000 1.226 14 F CB 1.597 40.659 39.000 0.103 0.000 1.140 14 F HN 0.567 nan 8.300 nan 0.000 0.557 15 V N 1.084 121.095 119.914 0.162 0.000 3.130 15 V HA 0.697 4.816 4.120 -0.000 0.000 0.310 15 V C -2.970 173.187 176.094 0.105 0.000 1.158 15 V CA -3.133 59.224 62.300 0.095 0.000 1.029 15 V CB 1.934 33.775 31.823 0.030 0.000 1.057 15 V HN 0.403 nan 8.190 nan 0.000 0.436 16 P HA 0.173 nan 4.420 nan 0.000 0.269 16 P C 0.566 177.895 177.300 0.048 0.000 1.215 16 P CA 0.118 63.252 63.100 0.057 0.000 0.780 16 P CB 0.541 32.262 31.700 0.035 0.000 0.898 17 Q N 1.443 121.269 119.800 0.044 0.000 2.112 17 Q HA -0.277 4.063 4.340 -0.000 0.000 0.206 17 Q C 1.459 177.460 176.000 0.002 0.000 0.987 17 Q CA 1.559 57.377 55.803 0.025 0.000 0.858 17 Q CB -0.161 28.584 28.738 0.011 0.000 0.905 17 Q HN 0.368 nan 8.270 nan 0.000 0.420 18 E N 0.364 120.564 120.200 -0.001 0.000 2.333 18 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 18 E C 1.103 177.701 176.600 -0.004 0.000 1.007 18 E CA 0.981 57.375 56.400 -0.009 0.000 0.845 18 E CB 0.108 29.803 29.700 -0.008 0.000 0.766 18 E HN 0.529 nan 8.360 nan 0.000 0.507 19 E N -0.578 119.626 120.200 0.007 0.000 2.472 19 E HA 0.135 4.485 4.350 -0.000 0.000 0.196 19 E C 0.400 177.009 176.600 0.015 0.000 1.033 19 E CA 0.025 56.431 56.400 0.011 0.000 0.886 19 E CB 0.541 30.250 29.700 0.015 0.000 0.944 19 E HN 0.011 nan 8.360 nan 0.000 0.492 20 A N 2.298 125.126 122.820 0.013 0.000 3.056 20 A HA 0.153 4.472 4.320 -0.000 0.000 0.274 20 A C -0.150 177.431 177.584 -0.005 0.000 1.661 20 A CA 0.083 52.132 52.037 0.018 0.000 1.363 20 A CB -0.314 18.698 19.000 0.021 0.000 1.139 20 A HN -0.041 nan 8.150 nan 0.000 0.598 21 K N -0.197 120.211 120.400 0.014 0.000 2.444 21 K HA 0.710 5.030 4.320 -0.000 0.000 0.252 21 K C -0.745 175.889 176.600 0.058 0.000 0.993 21 K CA -0.624 55.661 56.287 -0.003 0.000 0.847 21 K CB 2.309 34.803 32.500 -0.010 0.000 1.340 21 K HN 0.321 nan 8.250 nan 0.000 0.446 22 T N -0.584 113.998 114.554 0.047 0.000 2.896 22 T HA 0.223 4.572 4.350 -0.000 0.000 0.297 22 T C -0.789 173.973 174.700 0.102 0.000 1.108 22 T CA -0.481 61.711 62.100 0.153 0.000 1.004 22 T CB 1.611 70.649 68.868 0.284 0.000 1.159 22 T HN 0.529 nan 8.240 nan 0.000 0.499 23 S N 1.232 117.013 115.700 0.134 0.000 2.558 23 S HA 0.038 4.508 4.470 -0.000 0.000 0.288 23 S C 1.696 176.353 174.600 0.095 0.000 1.318 23 S CA 0.067 58.325 58.200 0.097 0.000 1.056 23 S CB 0.183 63.442 63.200 0.100 0.000 0.853 23 S HN 0.920 nan 8.310 nan 0.000 0.505 24 V N 4.323 124.277 119.914 0.067 0.000 3.444 24 V HA 0.151 4.270 4.120 -0.000 0.000 0.271 24 V C 1.152 177.357 176.094 0.184 0.000 1.188 24 V CA 1.105 63.445 62.300 0.068 0.000 1.168 24 V CB -0.972 30.866 31.823 0.025 0.000 0.810 24 V HN 0.798 nan 8.190 nan 0.000 0.500 25 L N 0.340 121.656 121.223 0.155 0.000 2.667 25 L HA 0.313 4.652 4.340 -0.000 0.000 0.232 25 L C 0.945 177.863 176.870 0.081 0.000 1.138 25 L CA -0.122 54.783 54.840 0.108 0.000 0.921 25 L CB 0.049 42.125 42.059 0.028 0.000 1.180 25 L HN 0.205 nan 8.230 nan 0.000 0.487 26 S N -0.362 115.452 115.700 0.189 0.000 2.537 26 S HA -0.035 4.435 4.470 -0.000 0.000 0.286 26 S C 1.309 176.070 174.600 0.268 0.000 1.299 26 S CA -0.238 58.114 58.200 0.253 0.000 1.067 26 S CB 0.477 63.889 63.200 0.353 0.000 0.864 26 S HN 0.293 nan 8.310 nan 0.000 0.494 27 H N 3.417 122.579 119.070 0.153 0.000 2.321 27 H HA -0.232 4.324 4.556 -0.000 0.000 0.295 27 H C 2.116 177.566 175.328 0.203 0.000 1.102 27 H CA 2.107 58.254 56.048 0.166 0.000 1.266 27 H CB -0.192 29.695 29.762 0.208 0.000 1.363 27 H HN 0.748 nan 8.280 nan 0.000 0.492 28 A N 0.550 123.614 122.820 0.407 0.000 2.019 28 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 28 A C 2.481 180.153 177.584 0.147 0.000 1.164 28 A CA 1.153 53.379 52.037 0.316 0.000 0.644 28 A CB -0.590 18.643 19.000 0.388 0.000 0.805 28 A HN 0.392 nan 8.150 nan 0.000 0.449 29 L N -1.596 119.690 121.223 0.105 0.000 2.313 29 L HA 0.017 4.357 4.340 -0.000 0.000 0.214 29 L C 1.855 178.602 176.870 -0.206 0.000 1.119 29 L CA 1.714 56.525 54.840 -0.048 0.000 0.809 29 L CB -0.382 41.640 42.059 -0.061 0.000 0.933 29 L HN 0.505 nan 8.230 nan 0.000 0.449 30 H N -3.172 115.714 119.070 -0.308 0.000 2.557 30 H HA 0.179 4.735 4.556 -0.000 0.000 0.281 30 H C 0.414 175.398 175.328 -0.573 0.000 0.990 30 H CA 1.205 56.898 56.048 -0.591 0.000 1.278 30 H CB 0.156 29.243 29.762 -1.125 0.000 1.451 30 H HN 0.319 nan 8.280 nan 0.000 0.516 31 Y N -1.238 119.082 120.300 0.032 0.000 2.641 31 Y HA 0.322 4.872 4.550 -0.000 0.000 0.248 31 Y C 1.376 177.317 175.900 0.068 0.000 1.170 31 Y CA -0.141 57.958 58.100 -0.002 0.000 1.201 31 Y CB 1.157 39.532 38.460 -0.142 0.000 1.232 31 Y HN 0.240 nan 8.280 nan 0.000 0.537 32 G N 1.486 110.401 108.800 0.191 0.000 2.203 32 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.263 32 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.263 32 G C 0.372 175.404 174.900 0.221 0.000 1.012 32 G CA 0.805 46.014 45.100 0.182 0.000 0.749 32 G HN 0.414 nan 8.290 nan 0.000 0.512 33 T N -0.731 113.996 114.554 0.288 0.000 4.313 33 T HA 0.592 4.942 4.350 -0.000 0.000 0.272 33 T C 0.478 175.332 174.700 0.257 0.000 1.298 33 T CA 0.442 62.709 62.100 0.278 0.000 1.124 33 T CB 0.322 69.425 68.868 0.391 0.000 1.352 33 T HN 1.473 nan 8.240 nan 0.000 1.013 34 S N 0.396 116.240 115.700 0.240 0.000 2.618 34 S HA 0.849 5.319 4.470 -0.000 0.000 0.277 34 S C -0.582 174.152 174.600 0.223 0.000 1.138 34 S CA -0.739 57.624 58.200 0.272 0.000 0.844 34 S CB 1.883 65.281 63.200 0.330 0.000 1.127 34 S HN 1.037 nan 8.310 nan 0.000 0.474 35 V N -0.578 119.453 119.914 0.195 0.000 2.925 35 V HA 1.001 5.121 4.120 -0.000 0.000 0.311 35 V C -0.900 175.384 176.094 0.318 0.000 1.104 35 V CA -1.051 61.301 62.300 0.086 0.000 0.954 35 V CB 0.806 32.512 31.823 -0.195 0.000 1.022 35 V HN 1.392 nan 8.190 nan 0.000 0.427 36 F N -0.022 120.076 119.950 0.247 0.000 2.715 36 F HA 0.993 5.520 4.527 -0.000 0.000 0.318 36 F C -0.829 175.153 175.800 0.304 0.000 1.141 36 F CA -0.761 57.445 58.000 0.343 0.000 0.950 36 F CB 1.619 40.715 39.000 0.159 0.000 1.374 36 F HN 0.566 nan 8.300 nan 0.000 0.477 37 E N -0.225 120.225 120.200 0.416 0.000 2.408 37 E HA 0.563 4.912 4.350 -0.000 0.000 0.275 37 E C -1.314 175.385 176.600 0.164 0.000 0.935 37 E CA -0.940 55.590 56.400 0.216 0.000 0.775 37 E CB 2.171 31.921 29.700 0.084 0.000 1.277 37 E HN 1.037 nan 8.360 nan 0.000 0.455 38 G N 1.506 110.347 108.800 0.068 0.000 2.605 38 G HA2 0.650 4.610 3.960 -0.000 0.000 0.304 38 G HA3 0.650 4.610 3.960 -0.000 0.000 0.304 38 G C -0.560 174.073 174.900 -0.444 0.000 1.333 38 G CA -0.286 44.737 45.100 -0.129 0.000 0.973 38 G HN 0.252 nan 8.290 nan 0.000 0.507 39 I N 1.303 121.441 120.570 -0.721 0.000 2.689 39 I HA 0.573 4.743 4.170 -0.000 0.000 0.299 39 I C -0.131 175.703 176.117 -0.471 0.000 1.059 39 I CA -1.003 59.906 61.300 -0.652 0.000 1.055 39 I CB 2.800 40.467 38.000 -0.555 0.000 1.243 39 I HN 0.258 nan 8.210 nan 0.000 0.425 40 R N 3.036 123.414 120.500 -0.202 0.000 2.686 40 R HA 0.821 5.161 4.340 -0.000 0.000 0.286 40 R C -1.114 175.127 176.300 -0.100 0.000 0.969 40 R CA -0.867 55.148 56.100 -0.142 0.000 0.898 40 R CB 2.370 32.605 30.300 -0.108 0.000 1.183 40 R HN 0.722 nan 8.270 nan 0.000 0.456 41 A N 2.703 125.428 122.820 -0.158 0.000 2.303 41 A HA 0.590 4.910 4.320 -0.000 0.000 0.320 41 A C -1.478 176.017 177.584 -0.148 0.000 1.192 41 A CA -0.446 51.552 52.037 -0.066 0.000 0.821 41 A CB 0.554 19.536 19.000 -0.030 0.000 1.188 41 A HN 0.657 nan 8.150 nan 0.000 0.492 42 Y N 0.684 120.969 120.300 -0.025 0.000 2.364 42 Y HA 0.452 5.001 4.550 -0.000 0.000 0.340 42 Y C 0.494 176.370 175.900 -0.040 0.000 0.975 42 Y CA -0.496 57.572 58.100 -0.054 0.000 1.089 42 Y CB 1.741 40.129 38.460 -0.121 0.000 1.192 42 Y HN 0.840 nan 8.280 nan 0.000 0.454 43 E N 1.952 122.231 120.200 0.131 0.000 2.392 43 E HA 0.315 4.665 4.350 -0.000 0.000 0.264 43 E C -0.336 176.318 176.600 0.090 0.000 1.024 43 E CA 0.028 56.487 56.400 0.098 0.000 0.903 43 E CB 0.623 30.373 29.700 0.084 0.000 0.963 43 E HN 0.664 nan 8.360 nan 0.000 0.432 44 T N 0.273 114.890 114.554 0.105 0.000 2.838 44 T HA 0.655 5.005 4.350 -0.000 0.000 0.292 44 T C 0.552 175.320 174.700 0.114 0.000 1.113 44 T CA -0.392 61.778 62.100 0.118 0.000 1.008 44 T CB 1.233 70.227 68.868 0.210 0.000 1.259 44 T HN 0.367 nan 8.240 nan 0.000 0.520 45 A N -0.140 122.737 122.820 0.095 0.000 2.239 45 A HA 0.212 4.531 4.320 -0.000 0.000 0.209 45 A C 1.399 179.028 177.584 0.074 0.000 1.171 45 A CA 0.447 52.525 52.037 0.068 0.000 0.768 45 A CB -0.697 18.328 19.000 0.042 0.000 0.790 45 A HN 0.781 nan 8.150 nan 0.000 0.478 46 K N -0.586 119.890 120.400 0.127 0.000 2.438 46 K HA 0.429 4.749 4.320 -0.000 0.000 0.205 46 K C 0.618 177.337 176.600 0.199 0.000 1.033 46 K CA 0.359 56.714 56.287 0.112 0.000 1.089 46 K CB 0.629 33.145 32.500 0.027 0.000 0.857 46 K HN 0.543 nan 8.250 nan 0.000 0.522 47 G N 1.987 110.893 108.800 0.177 0.000 2.631 47 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.504 47 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.504 47 G C -3.010 171.991 174.900 0.168 0.000 1.306 47 G CA -1.341 43.855 45.100 0.160 0.000 0.897 47 G HN -0.122 nan 8.290 nan 0.000 0.520 48 P HA 0.471 nan 4.420 nan 0.000 0.268 48 P C -0.220 177.072 177.300 -0.013 0.000 1.204 48 P CA 0.923 64.064 63.100 0.067 0.000 0.768 48 P CB 1.177 32.919 31.700 0.070 0.000 0.842 49 A N 4.300 127.058 122.820 -0.103 0.000 2.335 49 A HA 0.564 4.884 4.320 -0.000 0.000 0.304 49 A C -0.385 177.157 177.584 -0.070 0.000 1.118 49 A CA -0.747 51.103 52.037 -0.310 0.000 0.757 49 A CB 0.393 18.991 19.000 -0.669 0.000 1.188 49 A HN 0.447 nan 8.150 nan 0.000 0.460 50 I N 2.260 122.800 120.570 -0.050 0.000 2.395 50 I HA 0.172 4.342 4.170 -0.000 0.000 0.289 50 I C -0.433 175.751 176.117 0.113 0.000 1.023 50 I CA -0.199 61.119 61.300 0.031 0.000 1.350 50 I CB 0.857 38.848 38.000 -0.014 0.000 1.409 50 I HN 0.671 nan 8.210 nan 0.000 0.507 51 F N 6.650 126.625 119.950 0.041 0.000 2.421 51 F HA 0.325 4.851 4.527 -0.000 0.000 0.358 51 F C 0.912 176.770 175.800 0.096 0.000 1.115 51 F CA -0.705 57.337 58.000 0.070 0.000 1.160 51 F CB -0.031 39.036 39.000 0.112 0.000 1.123 51 F HN 0.434 nan 8.300 nan 0.000 0.508 52 R N 5.544 125.711 120.500 -0.555 0.000 3.251 52 R HA -0.256 4.084 4.340 -0.000 0.000 0.249 52 R C 1.263 177.534 176.300 -0.048 0.000 0.949 52 R CA 0.611 56.460 56.100 -0.417 0.000 0.645 52 R CB -1.716 28.110 30.300 -0.791 0.000 1.065 52 R HN 0.818 nan 8.270 nan 0.000 0.452 53 L N 0.762 121.978 121.223 -0.012 0.000 1.989 53 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 53 L C 2.186 179.081 176.870 0.040 0.000 1.071 53 L CA 1.937 56.793 54.840 0.026 0.000 0.749 53 L CB -0.136 41.920 42.059 -0.005 0.000 0.890 53 L HN 0.409 nan 8.230 nan 0.000 0.431 54 K N -0.633 119.776 120.400 0.015 0.000 2.097 54 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 54 K C 1.929 178.539 176.600 0.017 0.000 1.049 54 K CA 1.471 57.770 56.287 0.020 0.000 0.933 54 K CB -0.042 32.467 32.500 0.014 0.000 0.717 54 K HN 0.202 nan 8.250 nan 0.000 0.442 55 E N 0.429 120.612 120.200 -0.028 0.000 2.106 55 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 55 E C 1.581 178.130 176.600 -0.084 0.000 0.984 55 E CA 1.501 57.852 56.400 -0.082 0.000 0.806 55 E CB -0.002 29.587 29.700 -0.184 0.000 0.750 55 E HN 0.372 nan 8.360 nan 0.000 0.458 56 H N -1.423 117.635 119.070 -0.020 0.000 2.389 56 H HA -0.010 4.546 4.556 -0.000 0.000 0.299 56 H C 1.939 177.306 175.328 0.066 0.000 1.081 56 H CA 1.469 57.522 56.048 0.008 0.000 1.345 56 H CB 0.204 29.948 29.762 -0.030 0.000 1.393 56 H HN 0.019 nan 8.280 nan 0.000 0.520 57 V N 0.686 120.710 119.914 0.183 0.000 2.427 57 V HA -0.218 3.901 4.120 -0.000 0.000 0.248 57 V C 2.306 178.612 176.094 0.352 0.000 1.051 57 V CA 1.730 64.175 62.300 0.242 0.000 1.048 57 V CB -0.326 31.597 31.823 0.167 0.000 0.666 57 V HN 0.359 nan 8.190 nan 0.000 0.456 58 K N 0.367 120.883 120.400 0.194 0.000 2.057 58 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 58 K C 2.380 179.091 176.600 0.185 0.000 1.049 58 K CA 1.772 58.154 56.287 0.158 0.000 0.931 58 K CB -0.157 32.380 32.500 0.061 0.000 0.714 58 K HN 0.291 nan 8.250 nan 0.000 0.440 59 R N -0.494 120.092 120.500 0.143 0.000 2.115 59 R HA -0.134 4.206 4.340 -0.000 0.000 0.230 59 R C 2.156 178.557 176.300 0.168 0.000 1.111 59 R CA 1.279 57.445 56.100 0.109 0.000 0.976 59 R CB -0.315 30.014 30.300 0.049 0.000 0.870 59 R HN 0.220 nan 8.270 nan 0.000 0.445 60 F N 0.195 120.187 119.950 0.069 0.000 2.095 60 F HA -0.234 4.292 4.527 -0.000 0.000 0.298 60 F C 1.401 177.180 175.800 -0.035 0.000 1.104 60 F CA 1.628 59.632 58.000 0.006 0.000 1.232 60 F CB -0.479 38.524 39.000 0.005 0.000 0.987 60 F HN 0.014 nan 8.300 nan 0.000 0.475 61 Y N 0.239 120.597 120.300 0.096 0.000 2.293 61 Y HA -0.137 4.413 4.550 -0.000 0.000 0.291 61 Y C 2.311 178.181 175.900 -0.050 0.000 1.137 61 Y CA 1.790 59.881 58.100 -0.015 0.000 1.202 61 Y CB -1.028 37.471 38.460 0.065 0.000 0.990 61 Y HN 0.178 nan 8.280 nan 0.000 0.537 62 N N -0.913 117.856 118.700 0.115 0.000 2.188 62 N HA -0.157 4.583 4.740 -0.000 0.000 0.184 62 N C 1.869 177.366 175.510 -0.021 0.000 1.018 62 N CA 1.122 54.198 53.050 0.043 0.000 0.858 62 N CB -0.124 38.386 38.487 0.038 0.000 0.989 62 N HN 0.136 nan 8.380 nan 0.000 0.426 63 S N 0.638 116.301 115.700 -0.062 0.000 2.368 63 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 63 S C 2.116 176.636 174.600 -0.134 0.000 1.030 63 S CA 1.026 59.165 58.200 -0.101 0.000 0.999 63 S CB -0.220 62.899 63.200 -0.135 0.000 0.844 63 S HN 0.445 nan 8.310 nan 0.000 0.459 64 A N 1.774 124.467 122.820 -0.212 0.000 1.902 64 A HA -0.141 4.178 4.320 -0.000 0.000 0.217 64 A C 2.010 179.534 177.584 -0.100 0.000 1.181 64 A CA 1.814 53.728 52.037 -0.205 0.000 0.623 64 A CB -0.533 18.278 19.000 -0.314 0.000 0.818 64 A HN 0.489 nan 8.150 nan 0.000 0.443 65 K N -0.069 120.297 120.400 -0.057 0.000 2.103 65 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 65 K C 1.712 178.293 176.600 -0.032 0.000 1.048 65 K CA 1.615 57.888 56.287 -0.024 0.000 0.930 65 K CB -0.279 32.222 32.500 0.003 0.000 0.716 65 K HN 0.241 nan 8.250 nan 0.000 0.444 66 V N 1.600 121.491 119.914 -0.039 0.000 2.407 66 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 66 V C 2.096 178.167 176.094 -0.038 0.000 1.055 66 V CA 1.498 63.776 62.300 -0.037 0.000 1.049 66 V CB -0.289 31.509 31.823 -0.042 0.000 0.662 66 V HN 0.348 nan 8.190 nan 0.000 0.455 67 L N -0.851 120.345 121.223 -0.045 0.000 2.591 67 L HA 0.215 4.555 4.340 -0.000 0.000 0.228 67 L C 1.147 177.992 176.870 -0.041 0.000 1.133 67 L CA 0.164 54.982 54.840 -0.037 0.000 0.880 67 L CB -0.180 41.861 42.059 -0.031 0.000 1.033 67 L HN 0.309 nan 8.230 nan 0.000 0.450 68 R N -0.201 120.274 120.500 -0.042 0.000 3.651 68 R HA -0.191 4.149 4.340 -0.000 0.000 0.292 68 R C 0.290 176.559 176.300 -0.051 0.000 1.161 68 R CA 0.550 56.626 56.100 -0.040 0.000 0.787 68 R CB -1.784 28.494 30.300 -0.037 0.000 1.249 68 R HN 0.358 nan 8.270 nan 0.000 0.476 69 M N 1.444 121.007 119.600 -0.062 0.000 2.180 69 M HA 0.138 4.618 4.480 -0.000 0.000 0.358 69 M C -0.114 176.142 176.300 -0.072 0.000 1.233 69 M CA 0.094 55.348 55.300 -0.077 0.000 1.114 69 M CB 0.846 33.389 32.600 -0.095 0.000 1.594 69 M HN -0.077 nan 8.290 nan 0.000 0.467 70 E N 6.350 126.511 120.200 -0.065 0.000 2.115 70 E HA 0.344 4.694 4.350 -0.000 0.000 0.282 70 E C -0.859 175.717 176.600 -0.040 0.000 0.987 70 E CA -0.217 56.158 56.400 -0.041 0.000 0.797 70 E CB 1.165 30.840 29.700 -0.042 0.000 1.086 70 E HN 0.723 nan 8.360 nan 0.000 0.397 71 I N 5.749 126.318 120.570 -0.001 0.000 2.291 71 I HA 0.109 4.279 4.170 -0.000 0.000 0.292 71 I C -1.432 174.758 176.117 0.123 0.000 1.064 71 I CA -1.688 59.645 61.300 0.056 0.000 1.269 71 I CB 0.990 38.954 38.000 -0.060 0.000 1.418 71 I HN 0.114 nan 8.210 nan 0.000 0.485 72 P HA 0.119 nan 4.420 nan 0.000 0.269 72 P C -0.787 176.120 177.300 -0.655 0.000 1.601 72 P CA 0.409 63.323 63.100 -0.311 0.000 0.831 72 P CB -0.460 30.974 31.700 -0.443 0.000 1.688 73 F N -0.202 119.871 119.950 0.205 0.000 2.608 73 F HA 0.536 5.063 4.527 -0.000 0.000 0.309 73 F C 0.251 176.214 175.800 0.270 0.000 1.103 73 F CA -1.340 56.806 58.000 0.243 0.000 0.954 73 F CB 1.284 40.478 39.000 0.324 0.000 1.267 73 F HN -0.160 nan 8.300 nan 0.000 0.444 74 A N 2.913 125.932 122.820 0.332 0.000 2.407 74 A HA 0.471 4.791 4.320 -0.000 0.000 0.248 74 A C -1.923 175.751 177.584 0.150 0.000 1.082 74 A CA -1.196 50.936 52.037 0.159 0.000 0.785 74 A CB 0.169 19.223 19.000 0.090 0.000 1.020 74 A HN 0.608 nan 8.150 nan 0.000 0.489 75 P HA -0.217 nan 4.420 nan 0.000 0.216 75 P C 1.094 178.403 177.300 0.015 0.000 1.150 75 P CA 1.686 64.715 63.100 -0.118 0.000 0.843 75 P CB 0.158 31.633 31.700 -0.374 0.000 0.787 76 E N 0.343 120.544 120.200 0.002 0.000 2.110 76 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 76 E C 1.742 178.354 176.600 0.020 0.000 0.988 76 E CA 1.340 57.747 56.400 0.011 0.000 0.804 76 E CB -1.074 28.636 29.700 0.017 0.000 0.745 76 E HN 0.449 nan 8.360 nan 0.000 0.458 77 E N 0.609 120.850 120.200 0.068 0.000 2.072 77 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 77 E C 2.179 178.700 176.600 -0.131 0.000 0.985 77 E CA 0.367 56.804 56.400 0.062 0.000 0.801 77 E CB -0.014 29.832 29.700 0.244 0.000 0.750 77 E HN 0.093 nan 8.360 nan 0.000 0.452 78 L N 1.235 122.397 121.223 -0.103 0.000 2.093 78 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 78 L C 2.067 178.762 176.870 -0.291 0.000 1.085 78 L CA 1.708 56.365 54.840 -0.305 0.000 0.755 78 L CB -0.713 41.323 42.059 -0.038 0.000 0.904 78 L HN 0.173 nan 8.230 nan 0.000 0.435 79 E N -0.485 119.635 120.200 -0.133 0.000 2.077 79 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 79 E C 1.958 178.484 176.600 -0.124 0.000 0.989 79 E CA 1.249 57.585 56.400 -0.108 0.000 0.800 79 E CB 0.080 29.754 29.700 -0.043 0.000 0.746 79 E HN 0.309 nan 8.360 nan 0.000 0.452 80 E N 0.948 121.079 120.200 -0.115 0.000 2.077 80 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 80 E C 1.813 178.333 176.600 -0.133 0.000 0.989 80 E CA 1.389 57.740 56.400 -0.081 0.000 0.800 80 E CB -0.238 29.445 29.700 -0.029 0.000 0.746 80 E HN 0.224 nan 8.360 nan 0.000 0.452 81 A N 0.460 123.068 122.820 -0.354 0.000 1.933 81 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 81 A C 2.350 179.771 177.584 -0.272 0.000 1.175 81 A CA 1.462 53.157 52.037 -0.569 0.000 0.628 81 A CB -0.668 17.298 19.000 -1.724 0.000 0.814 81 A HN 0.367 nan 8.150 nan 0.000 0.444 82 I N -0.673 119.732 120.570 -0.276 0.000 2.394 82 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 82 I C 2.372 178.448 176.117 -0.069 0.000 1.136 82 I CA 1.405 62.603 61.300 -0.169 0.000 1.425 82 I CB -0.162 37.721 38.000 -0.195 0.000 1.079 82 I HN 0.296 nan 8.210 nan 0.000 0.425 83 K N 0.604 120.972 120.400 -0.053 0.000 2.076 83 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 83 K C 1.944 178.543 176.600 -0.001 0.000 1.051 83 K CA 1.120 57.397 56.287 -0.017 0.000 0.949 83 K CB -0.091 32.404 32.500 -0.009 0.000 0.726 83 K HN 0.308 nan 8.250 nan 0.000 0.443 84 E N 0.731 120.945 120.200 0.023 0.000 2.150 84 E HA -0.149 4.200 4.350 -0.000 0.000 0.193 84 E C 1.967 178.517 176.600 -0.083 0.000 0.985 84 E CA 0.778 57.171 56.400 -0.013 0.000 0.814 84 E CB -0.028 29.731 29.700 0.099 0.000 0.752 84 E HN 0.022 nan 8.360 nan 0.000 0.466 85 V N 0.636 120.650 119.914 0.167 0.000 2.594 85 V HA -0.193 3.927 4.120 -0.000 0.000 0.253 85 V C 1.958 178.067 176.094 0.026 0.000 1.069 85 V CA 1.201 63.624 62.300 0.206 0.000 1.082 85 V CB 0.061 32.086 31.823 0.336 0.000 0.680 85 V HN 0.099 nan 8.190 nan 0.000 0.469 86 V N 0.158 120.088 119.914 0.028 0.000 2.302 86 V HA -0.159 3.961 4.120 -0.000 0.000 0.243 86 V C 2.550 178.609 176.094 -0.058 0.000 1.036 86 V CA 2.226 64.558 62.300 0.053 0.000 1.020 86 V CB -0.755 31.110 31.823 0.070 0.000 0.657 86 V HN 0.477 nan 8.190 nan 0.000 0.453 87 R N 0.232 120.685 120.500 -0.079 0.000 2.070 87 R HA -0.123 4.217 4.340 -0.000 0.000 0.233 87 R C 2.495 178.686 176.300 -0.182 0.000 1.137 87 R CA 1.621 57.659 56.100 -0.102 0.000 0.945 87 R CB -0.440 29.808 30.300 -0.087 0.000 0.845 87 R HN 0.424 nan 8.270 nan 0.000 0.430 88 R N 0.375 120.708 120.500 -0.279 0.000 2.159 88 R HA -0.046 4.294 4.340 -0.000 0.000 0.237 88 R C 1.349 177.459 176.300 -0.316 0.000 1.131 88 R CA 1.001 56.898 56.100 -0.339 0.000 0.982 88 R CB -0.158 29.786 30.300 -0.593 0.000 0.868 88 R HN 0.295 nan 8.270 nan 0.000 0.453 89 N N -0.445 118.005 118.700 -0.417 0.000 2.280 89 N HA 0.026 4.766 4.740 -0.000 0.000 0.192 89 N C 0.636 175.823 175.510 -0.539 0.000 1.109 89 N CA 0.820 53.499 53.050 -0.618 0.000 0.855 89 N CB 1.289 39.039 38.487 -1.229 0.000 0.974 89 N HN 0.331 nan 8.380 nan 0.000 0.482 90 G N 1.097 109.722 108.800 -0.291 0.000 2.225 90 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.267 90 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.267 90 G C -0.145 174.781 174.900 0.043 0.000 1.024 90 G CA 0.110 45.150 45.100 -0.100 0.000 0.784 90 G HN 0.454 nan 8.290 nan 0.000 0.507 91 Y N -0.726 119.587 120.300 0.023 0.000 2.326 91 Y HA 0.441 4.991 4.550 -0.000 0.000 0.333 91 Y C 1.842 177.765 175.900 0.039 0.000 1.240 91 Y CA -0.720 57.402 58.100 0.038 0.000 1.365 91 Y CB 0.654 39.136 38.460 0.036 0.000 1.289 91 Y HN 0.108 nan 8.280 nan 0.000 0.548 92 R N 0.294 120.929 120.500 0.225 0.000 1.747 92 R HA 0.215 4.555 4.340 -0.000 0.000 0.136 92 R C -0.131 176.238 176.300 0.115 0.000 2.116 92 R CA -0.329 55.856 56.100 0.141 0.000 1.739 92 R CB -0.362 30.009 30.300 0.119 0.000 1.333 92 R HN 0.443 nan 8.270 nan 0.000 0.480 93 S N 0.654 116.412 115.700 0.095 0.000 2.565 93 S HA 0.329 4.799 4.470 -0.000 0.000 0.276 93 S C -0.035 174.605 174.600 0.066 0.000 1.326 93 S CA -0.573 57.661 58.200 0.056 0.000 1.045 93 S CB 0.720 63.956 63.200 0.060 0.000 0.918 93 S HN 0.582 nan 8.310 nan 0.000 0.505 94 C N 1.870 121.188 119.300 0.030 0.000 3.292 94 C HA 0.631 5.091 4.460 -0.000 0.000 0.338 94 C C -1.451 173.498 174.990 -0.068 0.000 1.323 94 C CA -1.271 57.713 59.018 -0.057 0.000 1.232 94 C CB 0.033 27.626 27.740 -0.245 0.000 1.517 94 C HN 0.797 nan 8.230 nan 0.000 0.470 95 Y N 1.264 121.253 120.300 -0.518 0.000 2.330 95 Y HA 0.818 5.368 4.550 -0.000 0.000 0.336 95 Y C -0.252 175.220 175.900 -0.713 0.000 1.036 95 Y CA -0.996 56.710 58.100 -0.656 0.000 1.125 95 Y CB 0.817 38.569 38.460 -1.180 0.000 1.194 95 Y HN 0.716 nan 8.280 nan 0.000 0.469 96 I N 6.682 126.659 120.570 -0.988 0.000 2.406 96 I HA 0.414 4.584 4.170 -0.000 0.000 0.290 96 I C -0.774 174.872 176.117 -0.785 0.000 0.999 96 I CA -0.995 59.896 61.300 -0.682 0.000 1.124 96 I CB 1.703 39.459 38.000 -0.407 0.000 1.289 96 I HN 0.434 nan 8.210 nan 0.000 0.441 97 R N 8.180 128.428 120.500 -0.420 0.000 2.363 97 R HA 0.518 4.858 4.340 -0.000 0.000 0.297 97 R C -2.930 173.346 176.300 -0.041 0.000 1.208 97 R CA -2.114 53.878 56.100 -0.180 0.000 1.121 97 R CB 0.824 31.185 30.300 0.102 0.000 1.124 97 R HN 0.173 nan 8.270 nan 0.000 0.561 98 P HA 0.292 nan 4.420 nan 0.000 0.282 98 P C -1.428 175.941 177.300 0.114 0.000 1.249 98 P CA -0.591 62.392 63.100 -0.195 0.000 0.806 98 P CB 1.199 32.475 31.700 -0.707 0.000 0.984 99 L N 2.197 123.615 121.223 0.325 0.000 2.493 99 L HA 0.782 5.122 4.340 -0.000 0.000 0.265 99 L C -1.546 175.771 176.870 0.745 0.000 0.954 99 L CA -0.598 54.583 54.840 0.569 0.000 0.844 99 L CB 1.770 44.050 42.059 0.369 0.000 1.302 99 L HN 0.417 nan 8.230 nan 0.000 0.405 100 A N 4.091 127.304 122.820 0.655 0.000 2.330 100 A HA 0.848 5.168 4.320 -0.000 0.000 0.313 100 A C -1.733 176.107 177.584 0.427 0.000 1.124 100 A CA -0.340 51.943 52.037 0.410 0.000 0.774 100 A CB 0.623 19.636 19.000 0.022 0.000 1.198 100 A HN 0.927 nan 8.150 nan 0.000 0.465 101 W N 2.084 123.446 121.300 0.104 0.000 3.107 101 W HA 0.730 5.390 4.660 -0.000 0.000 0.331 101 W C -1.117 175.448 176.519 0.077 0.000 1.204 101 W CA -1.276 56.126 57.345 0.095 0.000 1.184 101 W CB 1.032 30.558 29.460 0.110 0.000 1.421 101 W HN 0.354 nan 8.180 nan 0.000 0.544 102 M N 3.671 123.387 119.600 0.194 0.000 2.200 102 M HA 0.305 4.785 4.480 -0.000 0.000 0.355 102 M C 0.699 177.087 176.300 0.146 0.000 1.283 102 M CA -0.162 55.171 55.300 0.056 0.000 1.124 102 M CB 0.132 32.754 32.600 0.036 0.000 1.625 102 M HN 0.869 nan 8.290 nan 0.000 0.463 103 G N 2.121 110.913 108.800 -0.013 0.000 2.489 103 G HA2 0.460 4.420 3.960 -0.000 0.000 0.271 103 G HA3 0.460 4.420 3.960 -0.000 0.000 0.271 103 G C 0.149 175.130 174.900 0.135 0.000 1.427 103 G CA -0.090 45.048 45.100 0.064 0.000 1.057 103 G HN 0.817 nan 8.290 nan 0.000 0.532 104 A N -1.052 121.831 122.820 0.106 0.000 2.640 104 A HA 0.322 4.642 4.320 -0.000 0.000 0.282 104 A C 1.686 179.301 177.584 0.051 0.000 1.357 104 A CA -0.066 52.024 52.037 0.088 0.000 0.946 104 A CB -0.161 18.888 19.000 0.083 0.000 1.065 104 A HN 0.561 nan 8.150 nan 0.000 0.541 105 K N -0.037 120.387 120.400 0.040 0.000 2.217 105 K HA 0.216 4.536 4.320 -0.000 0.000 0.202 105 K C 0.625 177.244 176.600 0.031 0.000 1.051 105 K CA 1.134 57.433 56.287 0.020 0.000 0.952 105 K CB -0.000 32.498 32.500 -0.003 0.000 0.736 105 K HN 0.572 nan 8.250 nan 0.000 0.453 106 A N 0.039 122.897 122.820 0.064 0.000 2.597 106 A HA 0.455 4.775 4.320 -0.000 0.000 0.292 106 A C -0.962 176.717 177.584 0.157 0.000 1.057 106 A CA -0.700 51.384 52.037 0.078 0.000 0.674 106 A CB 0.767 19.804 19.000 0.062 0.000 1.278 106 A HN 0.092 nan 8.150 nan 0.000 0.416 107 L N 1.540 122.839 121.223 0.126 0.000 3.110 107 L HA 0.338 4.678 4.340 -0.000 0.000 0.266 107 L C 1.117 178.120 176.870 0.222 0.000 1.257 107 L CA -0.019 54.927 54.840 0.178 0.000 1.038 107 L CB 0.533 42.569 42.059 -0.038 0.000 1.395 107 L HN 0.909 nan 8.230 nan 0.000 0.566 108 G N -0.569 108.331 108.800 0.167 0.000 2.503 108 G HA2 0.225 4.185 3.960 -0.000 0.000 0.257 108 G HA3 0.225 4.185 3.960 -0.000 0.000 0.257 108 G C 0.884 175.805 174.900 0.035 0.000 1.214 108 G CA -0.347 44.793 45.100 0.068 0.000 0.839 108 G HN -0.075 nan 8.290 nan 0.000 0.559 109 V N 1.437 121.233 119.914 -0.197 0.000 2.594 109 V HA -0.094 4.026 4.120 -0.000 0.000 0.253 109 V C 1.393 177.482 176.094 -0.008 0.000 1.069 109 V CA 1.306 63.358 62.300 -0.413 0.000 1.082 109 V CB -0.556 30.998 31.823 -0.448 0.000 0.680 109 V HN 0.692 nan 8.190 nan 0.000 0.469 110 N N 1.103 119.811 118.700 0.013 0.000 2.438 110 N HA 0.066 4.806 4.740 -0.000 0.000 0.267 110 N C -1.454 174.037 175.510 -0.032 0.000 1.222 110 N CA -1.546 51.503 53.050 -0.002 0.000 0.930 110 N CB 1.449 39.923 38.487 -0.021 0.000 1.083 110 N HN 0.262 nan 8.380 nan 0.000 0.476 111 P HA -0.002 nan 4.420 nan 0.000 0.245 111 P C 1.484 178.637 177.300 -0.245 0.000 1.206 111 P CA 0.345 63.173 63.100 -0.452 0.000 0.781 111 P CB 0.486 31.938 31.700 -0.414 0.000 0.994 112 L N 1.413 122.556 121.223 -0.134 0.000 2.043 112 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 112 L C -0.120 176.697 176.870 -0.087 0.000 1.075 112 L CA 2.025 56.808 54.840 -0.095 0.000 0.752 112 L CB -2.438 39.583 42.059 -0.063 0.000 0.891 112 L HN 0.100 nan 8.230 nan 0.000 0.432 113 P HA -0.100 nan 4.420 nan 0.000 0.230 113 P C 0.421 177.682 177.300 -0.065 0.000 1.158 113 P CA 1.179 64.245 63.100 -0.056 0.000 0.769 113 P CB -0.151 31.530 31.700 -0.033 0.000 0.807 114 N N -0.839 117.800 118.700 -0.102 0.000 2.412 114 N HA -0.006 4.734 4.740 -0.000 0.000 0.184 114 N C 0.691 176.139 175.510 -0.104 0.000 1.101 114 N CA 0.125 53.115 53.050 -0.100 0.000 0.881 114 N CB -0.517 37.882 38.487 -0.147 0.000 0.969 114 N HN 0.080 nan 8.380 nan 0.000 0.459 115 N N 1.897 120.536 118.700 -0.102 0.000 2.416 115 N HA 0.086 4.826 4.740 -0.000 0.000 0.246 115 N C -2.253 173.204 175.510 -0.089 0.000 1.260 115 N CA -0.544 52.448 53.050 -0.096 0.000 0.897 115 N CB 0.389 38.827 38.487 -0.082 0.000 1.110 115 N HN 0.159 nan 8.380 nan 0.000 0.439 116 P HA 0.220 nan 4.420 nan 0.000 0.278 116 P C -1.021 176.200 177.300 -0.133 0.000 1.258 116 P CA -0.510 62.527 63.100 -0.106 0.000 0.811 116 P CB 0.672 32.305 31.700 -0.112 0.000 1.063 117 A N 1.463 124.204 122.820 -0.131 0.000 2.386 117 A HA 0.168 4.488 4.320 -0.000 0.000 0.248 117 A C 0.398 177.825 177.584 -0.263 0.000 1.082 117 A CA -0.282 51.640 52.037 -0.191 0.000 0.789 117 A CB -0.303 18.614 19.000 -0.138 0.000 1.025 117 A HN 0.562 nan 8.150 nan 0.000 0.490 118 E N -0.301 119.551 120.200 -0.580 0.000 2.319 118 E HA 0.510 4.859 4.350 -0.000 0.000 0.268 118 E C -1.001 175.176 176.600 -0.705 0.000 1.050 118 E CA -0.475 55.437 56.400 -0.813 0.000 0.878 118 E CB 1.472 30.254 29.700 -1.530 0.000 1.066 118 E HN 0.362 nan 8.360 nan 0.000 0.406 119 V N 2.300 122.041 119.914 -0.288 0.000 2.925 119 V HA 0.506 4.626 4.120 -0.000 0.000 0.311 119 V C -0.582 175.692 176.094 0.301 0.000 1.104 119 V CA -0.940 61.452 62.300 0.154 0.000 0.954 119 V CB 1.578 33.598 31.823 0.329 0.000 1.022 119 V HN 0.757 nan 8.190 nan 0.000 0.427 120 M N 3.391 123.307 119.600 0.527 0.000 2.569 120 M HA 0.937 5.417 4.480 -0.000 0.000 0.279 120 M C -2.032 174.472 176.300 0.340 0.000 1.253 120 M CA -0.581 54.991 55.300 0.454 0.000 0.867 120 M CB 2.335 35.198 32.600 0.440 0.000 1.727 120 M HN 0.183 nan 8.290 nan 0.000 0.467 121 V N 1.844 121.926 119.914 0.280 0.000 2.525 121 V HA 0.977 5.097 4.120 -0.000 0.000 0.299 121 V C -0.604 175.587 176.094 0.163 0.000 1.034 121 V CA -0.232 62.129 62.300 0.102 0.000 0.863 121 V CB 1.173 32.939 31.823 -0.094 0.000 0.999 121 V HN 1.198 nan 8.190 nan 0.000 0.423 122 A N 3.772 126.700 122.820 0.179 0.000 2.423 122 A HA 1.072 5.392 4.320 -0.000 0.000 0.304 122 A C -0.434 177.321 177.584 0.286 0.000 1.104 122 A CA -0.240 51.972 52.037 0.291 0.000 0.757 122 A CB 2.080 21.290 19.000 0.351 0.000 1.313 122 A HN 1.661 nan 8.150 nan 0.000 0.423 123 A N -0.013 123.052 122.820 0.409 0.000 2.549 123 A HA 0.850 5.170 4.320 -0.000 0.000 0.297 123 A C -1.271 176.608 177.584 0.492 0.000 1.061 123 A CA -0.277 51.907 52.037 0.245 0.000 0.690 123 A CB 0.716 19.849 19.000 0.221 0.000 1.287 123 A HN 2.046 nan 8.150 nan 0.000 0.402 124 W N 0.416 121.648 121.300 -0.113 0.000 3.074 124 W HA 0.750 5.410 4.660 -0.000 0.000 0.332 124 W C -0.735 175.464 176.519 -0.534 0.000 1.253 124 W CA -0.670 56.475 57.345 -0.334 0.000 1.180 124 W CB 0.563 29.920 29.460 -0.172 0.000 1.445 124 W HN 0.684 nan 8.180 nan 0.000 0.573 125 E N 0.606 120.583 120.200 -0.371 0.000 2.318 125 E HA 0.210 4.560 4.350 -0.000 0.000 0.265 125 E C -0.941 175.549 176.600 -0.184 0.000 1.069 125 E CA -0.770 55.452 56.400 -0.296 0.000 0.893 125 E CB 1.007 30.574 29.700 -0.221 0.000 1.076 125 E HN 0.365 nan 8.360 nan 0.000 0.414 126 W N 0.344 121.525 121.300 -0.198 0.000 2.238 126 W HA 0.233 4.893 4.660 -0.000 0.000 0.321 126 W C 1.372 177.720 176.519 -0.286 0.000 1.293 126 W CA -0.116 57.058 57.345 -0.285 0.000 1.204 126 W CB 0.638 29.765 29.460 -0.555 0.000 1.167 126 W HN 0.740 nan 8.180 nan 0.000 0.553 127 G N 1.275 110.045 108.800 -0.049 0.000 2.453 127 G HA2 0.359 4.318 3.960 -0.000 0.000 0.215 127 G HA3 0.359 4.318 3.960 -0.000 0.000 0.215 127 G C 0.027 174.865 174.900 -0.103 0.000 1.147 127 G CA 0.842 45.905 45.100 -0.061 0.000 0.802 127 G HN 0.665 nan 8.290 nan 0.000 0.535 128 A N -1.801 120.918 122.820 -0.169 0.000 2.586 128 A HA 0.724 5.044 4.320 -0.000 0.000 0.290 128 A C -2.108 175.287 177.584 -0.315 0.000 1.086 128 A CA -0.722 51.197 52.037 -0.195 0.000 0.665 128 A CB 0.865 19.838 19.000 -0.045 0.000 1.279 128 A HN 0.094 nan 8.150 nan 0.000 0.423 129 Y N -0.459 119.863 120.300 0.038 0.000 2.545 129 Y HA 0.610 5.160 4.550 -0.000 0.000 0.348 129 Y C 0.048 175.940 175.900 -0.014 0.000 1.002 129 Y CA -0.802 57.281 58.100 -0.027 0.000 1.039 129 Y CB 1.736 40.139 38.460 -0.096 0.000 1.271 129 Y HN 0.632 nan 8.280 nan 0.000 0.467 130 L N 2.231 123.547 121.223 0.154 0.000 2.397 130 L HA 0.489 4.829 4.340 -0.000 0.000 0.271 130 L C 0.909 177.815 176.870 0.060 0.000 1.148 130 L CA -0.188 54.702 54.840 0.082 0.000 0.825 130 L CB 0.454 42.547 42.059 0.056 0.000 1.117 130 L HN 0.871 nan 8.230 nan 0.000 0.456 131 G N 1.120 109.945 108.800 0.043 0.000 2.522 131 G HA2 0.261 4.221 3.960 -0.000 0.000 0.304 131 G HA3 0.261 4.221 3.960 -0.000 0.000 0.304 131 G C 0.408 175.312 174.900 0.006 0.000 1.210 131 G CA -0.372 44.742 45.100 0.023 0.000 0.960 131 G HN 0.725 nan 8.290 nan 0.000 0.497 132 E N -0.520 119.677 120.200 -0.005 0.000 2.209 132 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 132 E C 2.037 178.636 176.600 -0.003 0.000 0.993 132 E CA 1.324 57.717 56.400 -0.011 0.000 0.819 132 E CB 0.070 29.761 29.700 -0.016 0.000 0.745 132 E HN 0.761 nan 8.360 nan 0.000 0.477 133 E N 0.262 120.465 120.200 0.004 0.000 2.077 133 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 133 E C 1.952 178.558 176.600 0.011 0.000 0.989 133 E CA 1.118 57.523 56.400 0.008 0.000 0.800 133 E CB -0.092 29.616 29.700 0.012 0.000 0.746 133 E HN 0.272 nan 8.360 nan 0.000 0.452 134 A N 0.584 123.412 122.820 0.014 0.000 1.898 134 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 134 A C 2.406 179.997 177.584 0.012 0.000 1.181 134 A CA 1.269 53.316 52.037 0.017 0.000 0.620 134 A CB -0.603 18.411 19.000 0.023 0.000 0.819 134 A HN 0.220 nan 8.150 nan 0.000 0.442 135 V N 0.046 119.963 119.914 0.006 0.000 2.332 135 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 135 V C 2.647 178.740 176.094 -0.003 0.000 1.055 135 V CA 2.357 64.656 62.300 -0.002 0.000 1.038 135 V CB -0.796 31.017 31.823 -0.017 0.000 0.651 135 V HN 0.638 nan 8.190 nan 0.000 0.450 136 R N 0.026 120.524 120.500 -0.002 0.000 2.092 136 R HA -0.146 4.194 4.340 -0.000 0.000 0.231 136 R C 2.403 178.708 176.300 0.009 0.000 1.119 136 R CA 1.428 57.528 56.100 0.000 0.000 0.970 136 R CB -0.135 30.165 30.300 0.001 0.000 0.864 136 R HN 0.466 nan 8.270 nan 0.000 0.440 137 K N -0.489 119.917 120.400 0.011 0.000 2.103 137 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 137 K C 0.626 177.235 176.600 0.015 0.000 1.048 137 K CA 0.838 57.134 56.287 0.015 0.000 0.930 137 K CB -0.156 32.354 32.500 0.017 0.000 0.716 137 K HN 0.442 nan 8.250 nan 0.000 0.444 138 G N 0.337 109.145 108.800 0.013 0.000 2.716 138 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 138 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 138 G C -0.580 174.326 174.900 0.009 0.000 1.337 138 G CA -0.576 44.533 45.100 0.016 0.000 0.829 138 G HN 0.382 nan 8.290 nan 0.000 0.599 139 A N 1.576 124.404 122.820 0.013 0.000 2.371 139 A HA 0.766 5.086 4.320 -0.000 0.000 0.257 139 A C 0.842 178.409 177.584 -0.028 0.000 1.089 139 A CA 0.090 52.127 52.037 -0.000 0.000 0.794 139 A CB 0.466 19.477 19.000 0.018 0.000 1.029 139 A HN 0.856 nan 8.150 nan 0.000 0.488 140 R N 1.413 121.872 120.500 -0.068 0.000 2.338 140 R HA 0.587 4.927 4.340 -0.000 0.000 0.317 140 R C -1.088 175.127 176.300 -0.142 0.000 0.968 140 R CA -0.302 55.712 56.100 -0.143 0.000 0.849 140 R CB 1.187 31.342 30.300 -0.242 0.000 1.128 140 R HN 0.657 nan 8.270 nan 0.000 0.448 141 L N 3.849 124.991 121.223 -0.134 0.000 2.322 141 L HA 0.665 5.005 4.340 -0.000 0.000 0.269 141 L C -0.220 176.569 176.870 -0.135 0.000 1.012 141 L CA -1.041 53.742 54.840 -0.096 0.000 0.815 141 L CB 1.662 43.700 42.059 -0.034 0.000 1.295 141 L HN 0.481 nan 8.230 nan 0.000 0.438 142 I N 0.188 120.707 120.570 -0.084 0.000 2.569 142 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 142 I C -0.279 175.840 176.117 0.003 0.000 1.088 142 I CA -0.422 60.843 61.300 -0.059 0.000 1.047 142 I CB 2.602 40.566 38.000 -0.060 0.000 1.237 142 I HN 0.544 nan 8.210 nan 0.000 0.421 143 T N 3.801 118.372 114.554 0.028 0.000 2.888 143 T HA 0.059 4.409 4.350 -0.000 0.000 0.301 143 T C 0.262 174.984 174.700 0.037 0.000 1.001 143 T CA 0.170 62.287 62.100 0.029 0.000 1.147 143 T CB 0.828 69.716 68.868 0.033 0.000 0.931 143 T HN 0.564 nan 8.240 nan 0.000 0.541 144 S N 1.518 117.245 115.700 0.044 0.000 2.603 144 S HA 0.209 4.679 4.470 -0.000 0.000 0.268 144 S C 1.451 176.074 174.600 0.038 0.000 1.317 144 S CA -0.500 57.746 58.200 0.078 0.000 1.012 144 S CB 0.481 63.759 63.200 0.130 0.000 0.926 144 S HN 0.793 nan 8.310 nan 0.000 0.539 145 S N 2.106 117.813 115.700 0.011 0.000 2.575 145 S HA 0.186 4.656 4.470 -0.000 0.000 0.215 145 S C -0.346 174.076 174.600 -0.298 0.000 0.966 145 S CA -0.584 57.525 58.200 -0.153 0.000 0.911 145 S CB -0.240 62.826 63.200 -0.223 0.000 0.780 145 S HN 0.655 nan 8.310 nan 0.000 0.514 146 W N 1.775 123.063 121.300 -0.020 0.000 2.429 146 W HA 0.738 5.398 4.660 -0.000 0.000 0.314 146 W C 0.123 176.608 176.519 -0.057 0.000 1.062 146 W CA -0.826 56.501 57.345 -0.029 0.000 1.211 146 W CB 1.202 30.647 29.460 -0.026 0.000 1.305 146 W HN 0.170 nan 8.180 nan 0.000 0.476 147 A N 3.993 126.890 122.820 0.129 0.000 2.310 147 A HA 0.607 4.927 4.320 -0.000 0.000 0.299 147 A C -0.012 177.549 177.584 -0.039 0.000 1.147 147 A CA -0.851 51.205 52.037 0.030 0.000 0.818 147 A CB 0.509 19.515 19.000 0.010 0.000 1.096 147 A HN 0.740 nan 8.150 nan 0.000 0.495 148 R N 1.492 121.902 120.500 -0.151 0.000 2.537 148 R HA 0.290 4.630 4.340 -0.000 0.000 0.280 148 R C -0.658 175.446 176.300 -0.327 0.000 1.058 148 R CA -0.303 55.538 56.100 -0.432 0.000 1.057 148 R CB -0.027 30.039 30.300 -0.391 0.000 0.973 148 R HN 0.609 nan 8.270 nan 0.000 0.438 149 F N 3.578 123.547 119.950 0.031 0.000 2.607 149 F HA 0.246 4.773 4.527 -0.000 0.000 0.374 149 F C -2.019 173.795 175.800 0.022 0.000 1.104 149 F CA -2.593 55.424 58.000 0.029 0.000 1.296 149 F CB -0.744 38.263 39.000 0.013 0.000 1.085 149 F HN 0.410 nan 8.300 nan 0.000 0.584 150 P HA 0.111 nan 4.420 nan 0.000 0.270 150 P C 0.274 177.671 177.300 0.162 0.000 1.223 150 P CA 0.266 63.457 63.100 0.152 0.000 0.785 150 P CB 0.733 32.497 31.700 0.106 0.000 0.923 151 A N 2.225 125.110 122.820 0.109 0.000 2.216 151 A HA -0.135 4.185 4.320 -0.000 0.000 0.214 151 A C 1.125 178.735 177.584 0.043 0.000 1.160 151 A CA 1.305 53.390 52.037 0.080 0.000 0.725 151 A CB -1.067 17.967 19.000 0.057 0.000 0.784 151 A HN 0.690 nan 8.150 nan 0.000 0.472 152 N N -1.028 117.697 118.700 0.043 0.000 2.282 152 N HA 0.154 4.894 4.740 -0.000 0.000 0.240 152 N C 0.382 175.901 175.510 0.015 0.000 1.182 152 N CA 0.517 53.579 53.050 0.020 0.000 0.874 152 N CB 0.298 38.797 38.487 0.021 0.000 1.126 152 N HN 0.130 nan 8.380 nan 0.000 0.516 153 V N -0.578 119.348 119.914 0.020 0.000 2.996 153 V HA 0.395 4.514 4.120 -0.000 0.000 0.235 153 V C 0.311 176.354 176.094 -0.085 0.000 1.205 153 V CA 0.761 63.067 62.300 0.010 0.000 1.225 153 V CB 0.200 32.074 31.823 0.084 0.000 0.995 153 V HN 0.185 nan 8.190 nan 0.000 0.484 154 M N 1.317 120.803 119.600 -0.190 0.000 2.433 154 M HA 0.427 4.907 4.480 -0.000 0.000 0.290 154 M C -3.033 173.052 176.300 -0.359 0.000 1.173 154 M CA -1.907 53.114 55.300 -0.465 0.000 0.905 154 M CB 2.071 33.945 32.600 -1.210 0.000 1.692 154 M HN -0.061 nan 8.290 nan 0.000 0.462 155 P HA 0.136 nan 4.420 nan 0.000 0.263 155 P C 0.796 178.041 177.300 -0.093 0.000 1.601 155 P CA 0.162 63.184 63.100 -0.131 0.000 1.161 155 P CB -0.329 31.312 31.700 -0.098 0.000 1.730 156 G N 3.624 112.439 108.800 0.026 0.000 2.625 156 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.214 156 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.214 156 G C 1.263 176.228 174.900 0.108 0.000 1.132 156 G CA 0.217 45.436 45.100 0.198 0.000 0.782 156 G HN 0.317 nan 8.290 nan 0.000 0.538 157 K N 0.176 120.598 120.400 0.035 0.000 2.374 157 K HA 0.353 4.673 4.320 -0.000 0.000 0.196 157 K C 0.779 177.377 176.600 -0.004 0.000 1.023 157 K CA 0.155 56.442 56.287 -0.001 0.000 1.103 157 K CB 0.844 33.324 32.500 -0.033 0.000 0.848 157 K HN 0.268 nan 8.250 nan 0.000 0.528 158 A N 1.072 123.893 122.820 0.002 0.000 2.337 158 A HA 0.452 4.772 4.320 -0.000 0.000 0.331 158 A C -0.525 177.065 177.584 0.009 0.000 1.137 158 A CA -0.569 51.458 52.037 -0.015 0.000 0.807 158 A CB 0.973 19.951 19.000 -0.037 0.000 1.250 158 A HN 0.008 nan 8.150 nan 0.000 0.468 159 K N 1.586 121.946 120.400 -0.067 0.000 2.333 159 K HA 0.386 4.705 4.320 -0.000 0.000 0.241 159 K C -1.016 175.480 176.600 -0.173 0.000 1.193 159 K CA -0.031 56.140 56.287 -0.195 0.000 1.142 159 K CB 0.188 32.322 32.500 -0.609 0.000 1.731 159 K HN 0.443 nan 8.250 nan 0.000 0.344 160 V N 1.670 121.649 119.914 0.109 0.000 2.432 160 V HA 0.090 4.210 4.120 -0.000 0.000 0.275 160 V C 1.672 178.006 176.094 0.400 0.000 1.043 160 V CA -0.120 62.274 62.300 0.156 0.000 0.925 160 V CB 1.288 33.144 31.823 0.055 0.000 0.985 160 V HN 0.858 nan 8.190 nan 0.000 0.466 161 G N 4.446 113.502 108.800 0.428 0.000 2.574 161 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 161 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 161 G C 1.577 176.729 174.900 0.419 0.000 1.173 161 G CA 1.213 46.611 45.100 0.498 0.000 0.772 161 G HN 0.969 nan 8.290 nan 0.000 0.585 162 G N 0.884 109.830 108.800 0.245 0.000 2.475 162 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.220 162 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.220 162 G C 1.728 176.686 174.900 0.097 0.000 1.125 162 G CA 1.259 46.447 45.100 0.147 0.000 0.755 162 G HN 0.448 nan 8.290 nan 0.000 0.565 163 N N 0.217 118.943 118.700 0.044 0.000 2.137 163 N HA -0.119 4.621 4.740 -0.000 0.000 0.190 163 N C 1.489 176.927 175.510 -0.121 0.000 1.017 163 N CA 0.877 53.838 53.050 -0.148 0.000 0.859 163 N CB -0.481 37.828 38.487 -0.298 0.000 1.002 163 N HN 0.498 nan 8.380 nan 0.000 0.428 164 Y N -0.109 120.328 120.300 0.228 0.000 2.632 164 Y HA 0.060 4.610 4.550 -0.000 0.000 0.301 164 Y C 1.975 177.926 175.900 0.085 0.000 1.172 164 Y CA -0.079 58.132 58.100 0.186 0.000 1.328 164 Y CB -0.237 38.345 38.460 0.203 0.000 1.016 164 Y HN -0.130 nan 8.280 nan 0.000 0.529 165 V N 0.377 120.344 119.914 0.088 0.000 2.453 165 V HA -0.279 3.840 4.120 -0.000 0.000 0.247 165 V C 2.431 178.458 176.094 -0.113 0.000 1.048 165 V CA 1.935 64.229 62.300 -0.011 0.000 1.049 165 V CB -0.432 31.381 31.823 -0.016 0.000 0.672 165 V HN 0.586 nan 8.190 nan 0.000 0.457 166 N N 0.121 118.793 118.700 -0.046 0.000 2.120 166 N HA -0.159 4.580 4.740 -0.000 0.000 0.188 166 N C 1.923 177.339 175.510 -0.157 0.000 1.024 166 N CA 1.900 54.880 53.050 -0.116 0.000 0.852 166 N CB 0.054 38.562 38.487 0.036 0.000 1.003 166 N HN 0.428 nan 8.380 nan 0.000 0.424 167 S N 0.604 116.256 115.700 -0.080 0.000 2.368 167 S HA -0.015 4.455 4.470 -0.000 0.000 0.224 167 S C 2.129 176.722 174.600 -0.011 0.000 1.029 167 S CA 1.040 59.231 58.200 -0.015 0.000 0.988 167 S CB -0.320 62.956 63.200 0.127 0.000 0.838 167 S HN 0.576 nan 8.310 nan 0.000 0.462 168 A N 1.517 124.327 122.820 -0.017 0.000 1.877 168 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 168 A C 2.121 179.627 177.584 -0.130 0.000 1.186 168 A CA 1.201 53.211 52.037 -0.044 0.000 0.620 168 A CB -0.780 18.197 19.000 -0.039 0.000 0.822 168 A HN 0.443 nan 8.150 nan 0.000 0.443 169 L N -0.819 120.231 121.223 -0.288 0.000 2.046 169 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 169 L C 3.090 179.790 176.870 -0.284 0.000 1.077 169 L CA 1.134 55.687 54.840 -0.479 0.000 0.747 169 L CB -0.492 40.829 42.059 -1.229 0.000 0.896 169 L HN 0.446 nan 8.230 nan 0.000 0.432 170 A N -0.178 122.531 122.820 -0.185 0.000 1.898 170 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 170 A C 2.294 179.901 177.584 0.039 0.000 1.181 170 A CA 1.793 53.849 52.037 0.032 0.000 0.620 170 A CB -0.355 18.672 19.000 0.045 0.000 0.819 170 A HN 0.202 nan 8.150 nan 0.000 0.442 171 K N -0.079 120.326 120.400 0.008 0.000 2.057 171 K HA -0.007 4.313 4.320 -0.000 0.000 0.207 171 K C 1.939 178.553 176.600 0.023 0.000 1.049 171 K CA 1.876 58.176 56.287 0.022 0.000 0.931 171 K CB -0.473 32.041 32.500 0.023 0.000 0.714 171 K HN 0.493 nan 8.250 nan 0.000 0.440 172 M N 0.254 119.859 119.600 0.008 0.000 2.117 172 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 172 M C 2.226 178.556 176.300 0.050 0.000 1.065 172 M CA 1.956 57.267 55.300 0.018 0.000 1.114 172 M CB -0.382 32.219 32.600 0.001 0.000 1.361 172 M HN 0.325 nan 8.290 nan 0.000 0.408 173 E N 0.613 120.861 120.200 0.080 0.000 2.051 173 E HA -0.193 4.156 4.350 -0.000 0.000 0.192 173 E C 1.949 178.603 176.600 0.090 0.000 0.991 173 E CA 1.377 57.848 56.400 0.118 0.000 0.799 173 E CB 0.018 29.838 29.700 0.201 0.000 0.748 173 E HN 0.458 nan 8.360 nan 0.000 0.449 174 A N 0.633 123.496 122.820 0.072 0.000 1.877 174 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 174 A C 2.425 180.033 177.584 0.039 0.000 1.186 174 A CA 1.562 53.628 52.037 0.047 0.000 0.620 174 A CB -0.722 18.296 19.000 0.031 0.000 0.822 174 A HN 0.238 nan 8.150 nan 0.000 0.443 175 V N -0.163 119.774 119.914 0.038 0.000 2.358 175 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 175 V C 3.020 179.144 176.094 0.050 0.000 1.047 175 V CA 1.822 64.144 62.300 0.035 0.000 1.035 175 V CB -1.174 30.666 31.823 0.028 0.000 0.658 175 V HN 0.611 nan 8.190 nan 0.000 0.452 176 A N -0.055 122.799 122.820 0.056 0.000 2.019 176 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 176 A C 2.226 179.860 177.584 0.083 0.000 1.164 176 A CA 1.775 53.850 52.037 0.063 0.000 0.644 176 A CB -0.510 18.528 19.000 0.064 0.000 0.805 176 A HN 0.587 nan 8.150 nan 0.000 0.449 177 A N -2.010 120.867 122.820 0.095 0.000 2.238 177 A HA 0.418 4.738 4.320 -0.000 0.000 0.208 177 A C 1.728 179.424 177.584 0.187 0.000 1.177 177 A CA 1.180 53.300 52.037 0.139 0.000 0.804 177 A CB -0.767 18.314 19.000 0.135 0.000 0.823 177 A HN 1.838 nan 8.150 nan 0.000 0.482 178 G N -2.325 106.552 108.800 0.129 0.000 2.157 178 G HA2 0.127 4.087 3.960 -0.000 0.000 0.239 178 G HA3 0.127 4.087 3.960 -0.000 0.000 0.239 178 G C 0.392 175.313 174.900 0.035 0.000 0.982 178 G CA 0.314 45.498 45.100 0.140 0.000 0.650 178 G HN 1.488 nan 8.290 nan 0.000 0.527 179 A N -0.475 122.330 122.820 -0.024 0.000 2.248 179 A HA 0.729 5.049 4.320 -0.000 0.000 0.316 179 A C 0.996 178.553 177.584 -0.046 0.000 1.101 179 A CA 0.441 52.414 52.037 -0.106 0.000 0.875 179 A CB 0.671 19.593 19.000 -0.130 0.000 1.207 179 A HN 0.048 nan 8.150 nan 0.000 0.504 180 D N -0.959 119.410 120.400 -0.052 0.000 2.277 180 D HA 0.139 4.779 4.640 -0.000 0.000 0.209 180 D C 0.097 176.397 176.300 0.000 0.000 0.970 180 D CA 1.061 55.052 54.000 -0.015 0.000 0.874 180 D CB 0.584 41.377 40.800 -0.011 0.000 0.982 180 D HN 0.560 nan 8.370 nan 0.000 0.504 181 E N -0.471 119.724 120.200 -0.008 0.000 2.430 181 E HA 0.564 4.914 4.350 -0.000 0.000 0.279 181 E C -1.766 174.838 176.600 0.006 0.000 1.003 181 E CA -0.863 55.544 56.400 0.012 0.000 0.801 181 E CB 1.825 31.540 29.700 0.025 0.000 1.313 181 E HN -0.070 nan 8.360 nan 0.000 0.459 182 A N 1.811 124.644 122.820 0.022 0.000 2.303 182 A HA 0.696 5.016 4.320 -0.000 0.000 0.317 182 A C -1.263 176.333 177.584 0.021 0.000 1.149 182 A CA -0.567 51.485 52.037 0.025 0.000 0.822 182 A CB 0.652 19.678 19.000 0.044 0.000 1.131 182 A HN 0.451 nan 8.150 nan 0.000 0.493 183 L N 3.215 124.447 121.223 0.015 0.000 2.294 183 L HA 0.459 4.798 4.340 -0.000 0.000 0.283 183 L C -0.917 175.955 176.870 0.003 0.000 1.015 183 L CA -0.255 54.588 54.840 0.005 0.000 0.831 183 L CB 0.842 42.898 42.059 -0.005 0.000 1.217 183 L HN 0.574 nan 8.230 nan 0.000 0.420 184 L N 5.800 127.020 121.223 -0.005 0.000 2.334 184 L HA 0.446 4.786 4.340 -0.000 0.000 0.277 184 L C -0.060 176.794 176.870 -0.026 0.000 1.075 184 L CA -0.474 54.359 54.840 -0.012 0.000 0.804 184 L CB 1.374 43.407 42.059 -0.043 0.000 1.174 184 L HN 0.572 nan 8.230 nan 0.000 0.438 185 L N 1.194 122.403 121.223 -0.024 0.000 2.332 185 L HA 0.386 4.726 4.340 -0.000 0.000 0.269 185 L C -0.101 176.759 176.870 -0.018 0.000 1.016 185 L CA -0.999 53.827 54.840 -0.024 0.000 0.809 185 L CB 1.684 43.720 42.059 -0.040 0.000 1.280 185 L HN 0.601 nan 8.230 nan 0.000 0.447 186 D N -1.018 119.389 120.400 0.011 0.000 2.423 186 D HA 0.038 4.678 4.640 -0.000 0.000 0.255 186 D C 0.575 176.887 176.300 0.020 0.000 1.174 186 D CA -0.529 53.482 54.000 0.019 0.000 1.008 186 D CB 0.687 41.520 40.800 0.056 0.000 1.101 186 D HN 0.469 nan 8.370 nan 0.000 0.516 187 E N -0.815 119.402 120.200 0.029 0.000 2.209 187 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 187 E C 1.130 177.740 176.600 0.016 0.000 0.993 187 E CA 1.212 57.625 56.400 0.021 0.000 0.819 187 E CB -0.055 29.666 29.700 0.036 0.000 0.745 187 E HN 0.478 nan 8.360 nan 0.000 0.477 188 E N -1.596 118.634 120.200 0.050 0.000 2.435 188 E HA 0.185 4.535 4.350 -0.000 0.000 0.195 188 E C 1.176 177.738 176.600 -0.064 0.000 1.029 188 E CA 0.756 57.186 56.400 0.050 0.000 0.865 188 E CB 0.333 30.141 29.700 0.181 0.000 0.833 188 E HN 0.329 nan 8.360 nan 0.000 0.510 189 G N -0.939 107.816 108.800 -0.076 0.000 2.184 189 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.206 189 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.206 189 G C -0.175 174.569 174.900 -0.260 0.000 0.995 189 G CA -0.310 44.674 45.100 -0.193 0.000 0.651 189 G HN 0.220 nan 8.290 nan 0.000 0.511 190 Y N 0.238 120.502 120.300 -0.060 0.000 2.316 190 Y HA 0.514 5.064 4.550 -0.000 0.000 0.324 190 Y C 1.327 177.179 175.900 -0.081 0.000 1.267 190 Y CA -0.662 57.393 58.100 -0.075 0.000 1.311 190 Y CB 1.118 39.542 38.460 -0.060 0.000 1.267 190 Y HN 0.041 nan 8.280 nan 0.000 0.516 191 V N 2.494 122.453 119.914 0.075 0.000 2.655 191 V HA 0.118 4.238 4.120 -0.000 0.000 0.300 191 V C 0.522 176.625 176.094 0.015 0.000 1.044 191 V CA 0.809 63.107 62.300 -0.003 0.000 1.095 191 V CB 0.435 32.225 31.823 -0.055 0.000 0.952 191 V HN 1.044 nan 8.190 nan 0.000 0.485 192 A N 4.372 127.187 122.820 -0.008 0.000 2.284 192 A HA 0.596 4.916 4.320 -0.000 0.000 0.219 192 A C 0.462 178.034 177.584 -0.021 0.000 2.353 192 A CA 0.664 52.692 52.037 -0.015 0.000 1.164 192 A CB 0.299 19.277 19.000 -0.037 0.000 1.293 192 A HN 0.930 nan 8.150 nan 0.000 0.586 193 E N -2.713 117.474 120.200 -0.023 0.000 2.402 193 E HA 0.499 4.849 4.350 -0.000 0.000 0.270 193 E C 0.093 176.694 176.600 0.003 0.000 1.131 193 E CA -0.610 55.787 56.400 -0.005 0.000 0.884 193 E CB 0.213 29.919 29.700 0.011 0.000 1.564 193 E HN 0.591 nan 8.360 nan 0.000 0.456 194 G N -0.168 108.650 108.800 0.029 0.000 2.588 194 G HA2 0.258 4.218 3.960 -0.000 0.000 0.278 194 G HA3 0.258 4.218 3.960 -0.000 0.000 0.278 194 G C 0.861 175.788 174.900 0.045 0.000 1.307 194 G CA -0.012 45.112 45.100 0.039 0.000 1.016 194 G HN 0.660 nan 8.290 nan 0.000 0.503 195 S N -1.876 113.858 115.700 0.057 0.000 2.442 195 S HA 0.119 4.589 4.470 -0.000 0.000 0.236 195 S C 1.467 176.154 174.600 0.146 0.000 1.007 195 S CA 1.251 59.495 58.200 0.073 0.000 0.965 195 S CB 0.067 63.312 63.200 0.076 0.000 0.773 195 S HN 1.563 nan 8.310 nan 0.000 0.504 196 G N -0.075 108.819 108.800 0.155 0.000 5.542 196 G HA2 0.475 4.435 3.960 -0.000 0.000 0.207 196 G HA3 0.475 4.435 3.960 -0.000 0.000 0.207 196 G C -0.855 174.152 174.900 0.179 0.000 0.764 196 G CA -0.587 44.645 45.100 0.219 0.000 0.692 196 G HN 0.376 nan 8.290 nan 0.000 0.330 197 E N 0.029 120.311 120.200 0.137 0.000 2.331 197 E HA 0.387 4.737 4.350 -0.000 0.000 0.275 197 E C -0.710 175.955 176.600 0.109 0.000 0.895 197 E CA -0.710 55.768 56.400 0.129 0.000 0.753 197 E CB 1.629 31.399 29.700 0.116 0.000 1.216 197 E HN 0.234 nan 8.360 nan 0.000 0.434 198 N N 1.323 120.098 118.700 0.125 0.000 2.513 198 N HA 0.357 5.097 4.740 -0.000 0.000 0.274 198 N C -0.885 174.683 175.510 0.097 0.000 1.189 198 N CA -0.497 52.605 53.050 0.087 0.000 0.975 198 N CB 0.737 39.279 38.487 0.092 0.000 1.157 198 N HN 0.146 nan 8.380 nan 0.000 0.465 199 L N 1.868 123.084 121.223 -0.011 0.000 2.330 199 L HA 0.582 4.922 4.340 -0.000 0.000 0.271 199 L C -0.873 175.892 176.870 -0.175 0.000 1.013 199 L CA -0.312 54.523 54.840 -0.009 0.000 0.816 199 L CB 0.831 42.884 42.059 -0.010 0.000 1.287 199 L HN 0.546 nan 8.230 nan 0.000 0.435 200 F N 1.746 121.467 119.950 -0.381 0.000 2.626 200 F HA 0.627 5.154 4.527 -0.000 0.000 0.311 200 F C -0.177 175.423 175.800 -0.332 0.000 1.088 200 F CA -0.783 56.881 58.000 -0.561 0.000 0.949 200 F CB 2.041 40.164 39.000 -1.461 0.000 1.322 200 F HN 0.321 nan 8.300 nan 0.000 0.461 201 F N -0.757 119.158 119.950 -0.060 0.000 2.645 201 F HA 0.900 5.427 4.527 -0.000 0.000 0.310 201 F C -2.087 173.838 175.800 0.208 0.000 1.102 201 F CA -1.394 56.630 58.000 0.040 0.000 0.952 201 F CB 1.171 40.179 39.000 0.013 0.000 1.326 201 F HN 0.194 nan 8.300 nan 0.000 0.456 202 V N 2.252 122.369 119.914 0.340 0.000 2.540 202 V HA 0.793 4.913 4.120 -0.000 0.000 0.302 202 V C -0.926 175.371 176.094 0.339 0.000 1.035 202 V CA -0.584 61.873 62.300 0.261 0.000 0.873 202 V CB 1.625 33.568 31.823 0.201 0.000 0.992 202 V HN 0.856 nan 8.190 nan 0.000 0.428 203 R N 2.803 123.523 120.500 0.367 0.000 2.533 203 R HA 0.497 4.837 4.340 -0.000 0.000 0.288 203 R C -0.907 175.555 176.300 0.271 0.000 1.039 203 R CA -0.369 55.929 56.100 0.328 0.000 0.909 203 R CB 0.894 31.404 30.300 0.351 0.000 1.195 203 R HN 0.715 nan 8.270 nan 0.000 0.438 204 D N 3.787 124.298 120.400 0.185 0.000 2.697 204 D HA -0.182 4.457 4.640 -0.000 0.000 0.235 204 D C 0.793 177.173 176.300 0.132 0.000 1.167 204 D CA 2.251 56.337 54.000 0.143 0.000 0.656 204 D CB -1.057 39.824 40.800 0.136 0.000 1.025 204 D HN 1.031 nan 8.370 nan 0.000 0.419 205 G N -2.528 106.352 108.800 0.132 0.000 2.245 205 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.264 205 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.264 205 G C 0.430 175.396 174.900 0.110 0.000 0.985 205 G CA 0.363 45.540 45.100 0.128 0.000 0.625 205 G HN 0.659 nan 8.290 nan 0.000 0.536 206 V N 1.806 121.755 119.914 0.059 0.000 2.472 206 V HA 0.601 4.721 4.120 -0.000 0.000 0.290 206 V C 0.765 176.716 176.094 -0.238 0.000 1.037 206 V CA -0.733 61.492 62.300 -0.125 0.000 0.908 206 V CB 1.816 33.460 31.823 -0.298 0.000 0.985 206 V HN 0.296 nan 8.190 nan 0.000 0.454 207 I N 4.453 124.853 120.570 -0.283 0.000 2.342 207 I HA 0.335 4.504 4.170 -0.000 0.000 0.291 207 I C -1.054 174.782 176.117 -0.469 0.000 1.010 207 I CA -0.289 60.881 61.300 -0.217 0.000 1.308 207 I CB 0.776 38.740 38.000 -0.061 0.000 1.400 207 I HN 0.527 nan 8.210 nan 0.000 0.488 208 Y N 5.222 125.286 120.300 -0.393 0.000 2.334 208 Y HA 0.579 5.129 4.550 -0.000 0.000 0.336 208 Y C 0.468 176.073 175.900 -0.491 0.000 0.960 208 Y CA -0.697 57.042 58.100 -0.602 0.000 1.164 208 Y CB 1.515 39.127 38.460 -1.413 0.000 1.155 208 Y HN 0.581 nan 8.280 nan 0.000 0.478 209 A N 4.617 127.261 122.820 -0.294 0.000 2.310 209 A HA 0.655 4.974 4.320 -0.000 0.000 0.299 209 A C -0.480 176.856 177.584 -0.413 0.000 1.147 209 A CA -0.705 50.937 52.037 -0.658 0.000 0.818 209 A CB 0.507 19.142 19.000 -0.607 0.000 1.096 209 A HN 0.802 nan 8.150 nan 0.000 0.495 210 L N 1.960 122.925 121.223 -0.430 0.000 2.417 210 L HA 0.189 4.529 4.340 -0.000 0.000 0.268 210 L C 0.765 177.487 176.870 -0.247 0.000 1.158 210 L CA -0.227 54.486 54.840 -0.212 0.000 0.819 210 L CB 0.516 42.490 42.059 -0.140 0.000 1.112 210 L HN 0.811 nan 8.230 nan 0.000 0.458 211 E N 0.644 120.737 120.200 -0.178 0.000 2.425 211 E HA -0.050 4.300 4.350 -0.000 0.000 0.258 211 E C 0.603 177.111 176.600 -0.154 0.000 1.151 211 E CA -0.023 56.253 56.400 -0.207 0.000 0.958 211 E CB 0.555 30.177 29.700 -0.131 0.000 0.968 211 E HN 0.516 nan 8.360 nan 0.000 0.451 212 H N 0.698 119.732 119.070 -0.061 0.000 2.423 212 H HA -0.169 4.387 4.556 -0.000 0.000 0.297 212 H C 1.894 177.204 175.328 -0.030 0.000 1.075 212 H CA 0.815 56.837 56.048 -0.043 0.000 1.342 212 H CB 0.083 29.830 29.762 -0.026 0.000 1.395 212 H HN 0.705 nan 8.280 nan 0.000 0.530 213 S N 0.290 116.037 115.700 0.078 0.000 4.135 213 S HA -0.357 4.113 4.470 -0.000 0.000 0.538 213 S C 1.687 176.322 174.600 0.057 0.000 1.522 213 S CA 2.492 60.713 58.200 0.035 0.000 3.869 213 S CB -1.400 61.797 63.200 -0.004 0.000 1.628 213 S HN 0.475 nan 8.310 nan 0.000 0.492 214 V N -0.246 119.698 119.914 0.051 0.000 3.542 214 V HA 0.439 4.559 4.120 -0.000 0.000 0.296 214 V C 0.546 176.686 176.094 0.077 0.000 1.364 214 V CA -0.059 62.286 62.300 0.074 0.000 1.118 214 V CB -1.160 30.709 31.823 0.077 0.000 0.972 214 V HN 0.598 nan 8.190 nan 0.000 0.430 215 N N 1.121 119.858 118.700 0.063 0.000 2.408 215 N HA 0.451 5.191 4.740 -0.000 0.000 0.260 215 N C -0.571 174.981 175.510 0.071 0.000 1.242 215 N CA -0.438 52.650 53.050 0.063 0.000 0.959 215 N CB 1.829 40.351 38.487 0.059 0.000 1.201 215 N HN 0.318 nan 8.380 nan 0.000 0.511 216 L N 0.494 121.765 121.223 0.079 0.000 2.395 216 L HA 0.128 4.468 4.340 -0.000 0.000 0.269 216 L C 0.238 177.126 176.870 0.029 0.000 1.133 216 L CA -0.094 54.781 54.840 0.058 0.000 0.812 216 L CB 0.449 42.572 42.059 0.106 0.000 1.125 216 L HN 0.421 nan 8.230 nan 0.000 0.452 217 E N 3.890 124.049 120.200 -0.069 0.000 1.865 217 E HA 0.206 4.556 4.350 -0.000 0.000 0.269 217 E C 0.100 176.703 176.600 0.005 0.000 1.177 217 E CA -0.261 56.071 56.400 -0.112 0.000 0.932 217 E CB 0.254 29.743 29.700 -0.352 0.000 1.066 217 E HN 0.807 nan 8.360 nan 0.000 0.405 218 G N 2.323 111.171 108.800 0.079 0.000 2.380 218 G HA2 0.009 3.968 3.960 -0.000 0.000 0.242 218 G HA3 0.009 3.968 3.960 -0.000 0.000 0.242 218 G C 0.779 175.713 174.900 0.057 0.000 1.298 218 G CA -0.353 44.798 45.100 0.085 0.000 0.878 218 G HN 0.570 nan 8.290 nan 0.000 0.542 219 I N 1.302 121.876 120.570 0.006 0.000 2.617 219 I HA -0.114 4.055 4.170 -0.000 0.000 0.256 219 I C 2.719 178.852 176.117 0.026 0.000 1.167 219 I CA 0.989 62.251 61.300 -0.062 0.000 1.469 219 I CB -0.003 37.844 38.000 -0.256 0.000 1.098 219 I HN 0.496 nan 8.210 nan 0.000 0.436 220 T N 0.305 114.918 114.554 0.099 0.000 2.812 220 T HA -0.161 4.189 4.350 -0.000 0.000 0.264 220 T C 1.987 176.715 174.700 0.047 0.000 1.042 220 T CA 0.978 63.111 62.100 0.055 0.000 1.140 220 T CB -0.244 68.618 68.868 -0.009 0.000 0.870 220 T HN 0.312 nan 8.240 nan 0.000 0.445 221 R N 1.262 121.856 120.500 0.157 0.000 2.083 221 R HA -0.183 4.156 4.340 -0.000 0.000 0.237 221 R C 2.181 178.650 176.300 0.280 0.000 1.137 221 R CA 2.259 58.561 56.100 0.336 0.000 0.951 221 R CB -0.505 29.955 30.300 0.268 0.000 0.851 221 R HN 0.403 nan 8.270 nan 0.000 0.434 222 D N -0.408 120.087 120.400 0.158 0.000 2.123 222 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 222 D C 1.682 178.055 176.300 0.122 0.000 0.992 222 D CA 1.883 55.962 54.000 0.132 0.000 0.833 222 D CB 0.061 40.902 40.800 0.068 0.000 0.954 222 D HN 0.192 nan 8.370 nan 0.000 0.455 223 S N -0.806 114.907 115.700 0.020 0.000 2.368 223 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 223 S C 2.169 176.845 174.600 0.126 0.000 1.030 223 S CA 1.047 59.219 58.200 -0.047 0.000 0.999 223 S CB -0.270 62.858 63.200 -0.120 0.000 0.844 223 S HN 0.198 nan 8.310 nan 0.000 0.459 224 V N 2.004 121.954 119.914 0.060 0.000 2.407 224 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 224 V C 2.032 178.178 176.094 0.086 0.000 1.055 224 V CA 1.379 63.672 62.300 -0.010 0.000 1.049 224 V CB -0.743 30.950 31.823 -0.217 0.000 0.662 224 V HN 0.439 nan 8.190 nan 0.000 0.455 225 I N 0.030 120.722 120.570 0.205 0.000 2.252 225 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 225 I C 2.761 179.000 176.117 0.204 0.000 1.102 225 I CA 1.543 62.984 61.300 0.234 0.000 1.385 225 I CB -0.339 37.807 38.000 0.244 0.000 1.064 225 I HN 0.254 nan 8.210 nan 0.000 0.414 226 R N 1.779 122.424 120.500 0.243 0.000 2.073 226 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 226 R C 2.030 178.493 176.300 0.272 0.000 1.134 226 R CA 1.774 58.044 56.100 0.283 0.000 0.952 226 R CB -0.767 29.793 30.300 0.433 0.000 0.850 226 R HN 0.289 nan 8.270 nan 0.000 0.433 227 I N 0.488 121.206 120.570 0.247 0.000 2.179 227 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 227 I C 2.351 178.597 176.117 0.214 0.000 1.088 227 I CA 1.429 62.857 61.300 0.214 0.000 1.357 227 I CB -0.491 37.577 38.000 0.114 0.000 1.051 227 I HN 0.354 nan 8.210 nan 0.000 0.409 228 A N 0.805 123.729 122.820 0.175 0.000 1.883 228 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 228 A C 2.317 180.069 177.584 0.279 0.000 1.186 228 A CA 1.766 53.940 52.037 0.228 0.000 0.624 228 A CB -0.485 18.581 19.000 0.109 0.000 0.822 228 A HN 0.333 nan 8.150 nan 0.000 0.444 229 K N -0.543 119.977 120.400 0.199 0.000 2.097 229 K HA -0.132 4.187 4.320 -0.000 0.000 0.206 229 K C 1.422 178.099 176.600 0.127 0.000 1.049 229 K CA 1.361 57.739 56.287 0.152 0.000 0.933 229 K CB -0.235 32.342 32.500 0.127 0.000 0.717 229 K HN 0.386 nan 8.250 nan 0.000 0.442 230 D N 0.992 121.487 120.400 0.157 0.000 2.178 230 D HA -0.107 4.533 4.640 -0.000 0.000 0.202 230 D C 1.677 178.026 176.300 0.083 0.000 0.974 230 D CA 0.928 55.003 54.000 0.125 0.000 0.841 230 D CB -0.000 40.918 40.800 0.196 0.000 0.953 230 D HN 0.159 nan 8.370 nan 0.000 0.478 231 L N -0.755 120.535 121.223 0.112 0.000 2.552 231 L HA 0.130 4.470 4.340 -0.000 0.000 0.227 231 L C 1.550 178.340 176.870 -0.133 0.000 1.146 231 L CA 0.586 55.443 54.840 0.027 0.000 0.858 231 L CB -0.017 42.120 42.059 0.129 0.000 0.969 231 L HN 0.152 nan 8.230 nan 0.000 0.451 232 G N -1.742 107.013 108.800 -0.076 0.000 2.179 232 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 232 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 232 G C -0.060 174.747 174.900 -0.155 0.000 0.990 232 G CA -0.614 44.405 45.100 -0.135 0.000 0.646 232 G HN 0.171 nan 8.290 nan 0.000 0.517 233 Y N 1.043 121.347 120.300 0.007 0.000 2.304 233 Y HA 0.504 5.054 4.550 -0.000 0.000 0.327 233 Y C 0.928 176.818 175.900 -0.017 0.000 1.209 233 Y CA -0.201 57.897 58.100 -0.004 0.000 1.299 233 Y CB 0.740 39.200 38.460 0.001 0.000 1.249 233 Y HN 0.261 nan 8.280 nan 0.000 0.519 234 E N 1.754 122.037 120.200 0.138 0.000 2.259 234 E HA 0.470 4.820 4.350 -0.000 0.000 0.281 234 E C -1.642 174.942 176.600 -0.027 0.000 1.027 234 E CA -0.416 56.001 56.400 0.028 0.000 0.838 234 E CB 0.750 30.439 29.700 -0.018 0.000 1.066 234 E HN 0.428 nan 8.360 nan 0.000 0.401 235 V N 5.202 125.089 119.914 -0.045 0.000 2.487 235 V HA 0.282 4.402 4.120 -0.000 0.000 0.298 235 V C -0.391 175.617 176.094 -0.143 0.000 1.028 235 V CA -0.856 61.389 62.300 -0.091 0.000 0.860 235 V CB 1.611 33.443 31.823 0.015 0.000 0.991 235 V HN 0.705 nan 8.190 nan 0.000 0.427 236 Q N 2.782 122.421 119.800 -0.268 0.000 2.377 236 Q HA 0.669 5.009 4.340 -0.000 0.000 0.271 236 Q C -1.223 174.694 176.000 -0.137 0.000 1.077 236 Q CA -0.693 54.991 55.803 -0.199 0.000 0.820 236 Q CB 3.124 31.705 28.738 -0.261 0.000 1.347 236 Q HN 0.514 nan 8.270 nan 0.000 0.444 237 V N 2.324 122.190 119.914 -0.079 0.000 2.384 237 V HA 0.601 4.721 4.120 -0.000 0.000 0.287 237 V C 0.023 176.094 176.094 -0.039 0.000 1.020 237 V CA -0.580 61.660 62.300 -0.100 0.000 0.850 237 V CB 1.492 33.230 31.823 -0.142 0.000 0.987 237 V HN 0.621 nan 8.190 nan 0.000 0.436 238 V N 2.569 122.475 119.914 -0.013 0.000 3.181 238 V HA 0.720 4.840 4.120 -0.000 0.000 0.308 238 V C -0.596 175.491 176.094 -0.010 0.000 1.214 238 V CA -1.321 60.990 62.300 0.019 0.000 1.053 238 V CB 2.137 34.029 31.823 0.113 0.000 1.069 238 V HN 0.817 nan 8.190 nan 0.000 0.441 239 R N 1.080 121.553 120.500 -0.045 0.000 2.404 239 R HA 0.849 5.188 4.340 -0.000 0.000 0.291 239 R C -0.339 175.953 176.300 -0.013 0.000 1.025 239 R CA 0.392 56.431 56.100 -0.101 0.000 0.991 239 R CB 1.384 31.514 30.300 -0.283 0.000 1.053 239 R HN 1.419 nan 8.270 nan 0.000 0.479 240 A N 1.935 124.771 122.820 0.027 0.000 2.469 240 A HA 0.552 4.872 4.320 -0.000 0.000 0.299 240 A C -0.744 176.868 177.584 0.045 0.000 1.098 240 A CA -0.719 51.324 52.037 0.010 0.000 0.737 240 A CB 1.727 20.687 19.000 -0.067 0.000 1.312 240 A HN 0.825 nan 8.150 nan 0.000 0.414 241 T N -1.801 112.706 114.554 -0.079 0.000 2.952 241 T HA 0.456 4.806 4.350 -0.000 0.000 0.286 241 T C 1.204 175.713 174.700 -0.317 0.000 1.024 241 T CA -0.223 61.788 62.100 -0.150 0.000 1.029 241 T CB 1.254 70.021 68.868 -0.169 0.000 1.094 241 T HN 0.874 nan 8.240 nan 0.000 0.515 242 R N 1.008 121.284 120.500 -0.373 0.000 2.105 242 R HA -0.123 4.217 4.340 -0.000 0.000 0.239 242 R C 0.968 176.649 176.300 -1.031 0.000 1.135 242 R CA 1.977 57.711 56.100 -0.610 0.000 0.967 242 R CB -0.956 29.028 30.300 -0.528 0.000 0.861 242 R HN 0.756 nan 8.270 nan 0.000 0.442 243 D N 0.493 120.459 120.400 -0.723 0.000 2.347 243 D HA -0.120 4.520 4.640 -0.000 0.000 0.215 243 D C 1.575 177.678 176.300 -0.328 0.000 0.976 243 D CA 0.568 54.251 54.000 -0.529 0.000 0.884 243 D CB -0.207 40.509 40.800 -0.141 0.000 0.915 243 D HN 0.449 nan 8.370 nan 0.000 0.526 244 Q N -0.068 119.492 119.800 -0.399 0.000 2.187 244 Q HA 0.099 4.439 4.340 -0.000 0.000 0.199 244 Q C 2.321 177.985 176.000 -0.559 0.000 0.957 244 Q CA 0.494 56.040 55.803 -0.429 0.000 0.857 244 Q CB 0.140 28.572 28.738 -0.510 0.000 0.929 244 Q HN 0.333 nan 8.270 nan 0.000 0.453 245 L N -0.728 120.142 121.223 -0.589 0.000 2.072 245 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 245 L C 2.031 178.830 176.870 -0.118 0.000 1.079 245 L CA 1.138 55.717 54.840 -0.435 0.000 0.752 245 L CB -0.595 41.254 42.059 -0.349 0.000 0.906 245 L HN 0.324 nan 8.230 nan 0.000 0.436 246 Y N 0.611 120.825 120.300 -0.144 0.000 2.193 246 Y HA -0.282 4.268 4.550 -0.000 0.000 0.285 246 Y C 2.472 178.339 175.900 -0.055 0.000 1.166 246 Y CA 0.983 59.037 58.100 -0.078 0.000 1.181 246 Y CB -0.215 38.207 38.460 -0.063 0.000 0.976 246 Y HN 0.335 nan 8.280 nan 0.000 0.520 247 M N -0.648 119.001 119.600 0.083 0.000 2.419 247 M HA 0.494 4.974 4.480 -0.000 0.000 0.252 247 M C 0.452 176.781 176.300 0.048 0.000 1.143 247 M CA -0.209 55.123 55.300 0.054 0.000 0.985 247 M CB 0.121 32.741 32.600 0.033 0.000 1.489 247 M HN -0.054 nan 8.290 nan 0.000 0.484 248 A N 1.154 123.999 122.820 0.042 0.000 2.366 248 A HA 0.215 4.535 4.320 -0.000 0.000 0.249 248 A C 0.476 178.147 177.584 0.145 0.000 1.084 248 A CA -0.301 51.814 52.037 0.129 0.000 0.794 248 A CB 0.344 19.448 19.000 0.173 0.000 1.034 248 A HN 0.454 nan 8.150 nan 0.000 0.491 249 D N 0.066 120.573 120.400 0.178 0.000 2.194 249 D HA 0.041 4.681 4.640 -0.000 0.000 0.204 249 D C 0.229 176.617 176.300 0.146 0.000 0.964 249 D CA 1.334 55.420 54.000 0.143 0.000 0.846 249 D CB 0.324 41.209 40.800 0.141 0.000 0.962 249 D HN 0.712 nan 8.370 nan 0.000 0.490 250 E N -0.744 119.572 120.200 0.194 0.000 2.412 250 E HA 0.497 4.847 4.350 -0.000 0.000 0.279 250 E C -1.384 175.375 176.600 0.266 0.000 0.984 250 E CA -0.642 55.881 56.400 0.205 0.000 0.788 250 E CB 3.296 33.119 29.700 0.204 0.000 1.277 250 E HN -0.289 nan 8.360 nan 0.000 0.455 251 V N 2.151 122.215 119.914 0.250 0.000 2.888 251 V HA 0.648 4.768 4.120 -0.000 0.000 0.309 251 V C -1.288 174.977 176.094 0.284 0.000 1.114 251 V CA -0.816 61.617 62.300 0.222 0.000 0.940 251 V CB 1.428 33.334 31.823 0.138 0.000 1.021 251 V HN 0.659 nan 8.190 nan 0.000 0.426 252 F N 2.473 122.497 119.950 0.123 0.000 2.668 252 F HA 0.906 5.433 4.527 -0.000 0.000 0.309 252 F C -0.816 175.054 175.800 0.116 0.000 1.117 252 F CA -1.297 56.736 58.000 0.055 0.000 0.951 252 F CB 1.939 40.909 39.000 -0.050 0.000 1.323 252 F HN 0.538 nan 8.300 nan 0.000 0.451 253 M N 1.454 121.214 119.600 0.267 0.000 2.591 253 M HA 0.878 5.358 4.480 -0.000 0.000 0.306 253 M C -1.240 175.183 176.300 0.206 0.000 1.190 253 M CA -0.599 54.821 55.300 0.200 0.000 0.889 253 M CB 2.419 35.097 32.600 0.131 0.000 1.728 253 M HN 0.826 nan 8.290 nan 0.000 0.458 254 T N -1.138 113.534 114.554 0.197 0.000 2.907 254 T HA 0.980 5.330 4.350 -0.000 0.000 0.292 254 T C -0.243 174.523 174.700 0.111 0.000 1.043 254 T CA -0.365 61.800 62.100 0.107 0.000 1.003 254 T CB 1.976 70.916 68.868 0.121 0.000 1.084 254 T HN 1.292 nan 8.240 nan 0.000 0.483 255 G N 0.107 108.950 108.800 0.072 0.000 2.387 255 G HA2 0.441 4.401 3.960 -0.000 0.000 0.294 255 G HA3 0.441 4.401 3.960 -0.000 0.000 0.294 255 G C 0.259 175.258 174.900 0.165 0.000 1.509 255 G CA -0.178 45.006 45.100 0.140 0.000 0.806 255 G HN 0.629 nan 8.290 nan 0.000 0.546 256 T N 0.910 115.617 114.554 0.255 0.000 2.720 256 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 256 T C 2.711 177.614 174.700 0.337 0.000 1.037 256 T CA 2.802 65.097 62.100 0.325 0.000 1.144 256 T CB -0.262 68.822 68.868 0.360 0.000 0.864 256 T HN 0.924 nan 8.240 nan 0.000 0.444 257 A N 1.026 124.046 122.820 0.332 0.000 1.898 257 A HA 0.385 4.705 4.320 -0.000 0.000 0.214 257 A C 2.482 180.207 177.584 0.236 0.000 1.183 257 A CA 1.399 53.658 52.037 0.369 0.000 0.622 257 A CB -0.792 18.375 19.000 0.278 0.000 0.824 257 A HN 0.480 nan 8.150 nan 0.000 0.444 258 A N -1.269 121.650 122.820 0.166 0.000 2.167 258 A HA 0.241 4.561 4.320 -0.000 0.000 0.214 258 A C 0.910 178.516 177.584 0.037 0.000 1.151 258 A CA 1.165 53.261 52.037 0.099 0.000 0.735 258 A CB -0.340 18.717 19.000 0.094 0.000 0.802 258 A HN 0.609 nan 8.150 nan 0.000 0.467 259 E N -2.202 118.014 120.200 0.026 0.000 3.289 259 E HA -0.254 4.096 4.350 -0.000 0.000 0.386 259 E C -0.467 175.970 176.600 -0.272 0.000 1.526 259 E CA 1.586 57.915 56.400 -0.118 0.000 1.519 259 E CB -1.113 28.604 29.700 0.028 0.000 1.657 259 E HN 0.265 nan 8.360 nan 0.000 0.479 260 V N 1.380 121.140 119.914 -0.257 0.000 2.326 260 V HA 0.324 4.444 4.120 -0.000 0.000 0.281 260 V C -0.397 175.633 176.094 -0.106 0.000 1.015 260 V CA -0.202 61.962 62.300 -0.227 0.000 0.823 260 V CB 1.528 33.131 31.823 -0.367 0.000 1.009 260 V HN 0.411 nan 8.190 nan 0.000 0.436 261 T N 8.256 122.809 114.554 -0.001 0.000 2.788 261 T HA 0.394 4.744 4.350 -0.000 0.000 0.296 261 T C -2.554 172.197 174.700 0.085 0.000 1.009 261 T CA -1.154 60.963 62.100 0.029 0.000 0.949 261 T CB 1.692 70.589 68.868 0.048 0.000 0.946 261 T HN 0.415 nan 8.240 nan 0.000 0.453 262 P HA 0.234 nan 4.420 nan 0.000 0.271 262 P C -0.799 176.555 177.300 0.091 0.000 1.218 262 P CA -0.339 62.817 63.100 0.093 0.000 0.780 262 P CB 0.827 32.542 31.700 0.025 0.000 0.901 263 V N 2.802 122.786 119.914 0.116 0.000 2.384 263 V HA 0.141 4.261 4.120 -0.000 0.000 0.287 263 V C 1.430 177.562 176.094 0.063 0.000 1.020 263 V CA 0.082 62.427 62.300 0.075 0.000 0.850 263 V CB 1.134 33.004 31.823 0.079 0.000 0.987 263 V HN 0.705 nan 8.190 nan 0.000 0.436 264 S N 3.557 119.277 115.700 0.033 0.000 2.524 264 S HA 0.396 4.866 4.470 -0.000 0.000 0.215 264 S C 0.201 174.809 174.600 0.013 0.000 0.986 264 S CA -0.125 58.092 58.200 0.029 0.000 0.911 264 S CB 0.251 63.464 63.200 0.021 0.000 0.805 264 S HN 0.664 nan 8.310 nan 0.000 0.501 265 M N 0.900 120.491 119.600 -0.014 0.000 2.365 265 M HA 0.535 5.015 4.480 -0.000 0.000 0.288 265 M C -2.566 173.689 176.300 -0.074 0.000 1.152 265 M CA -0.583 54.688 55.300 -0.047 0.000 0.948 265 M CB 1.783 34.327 32.600 -0.094 0.000 1.729 265 M HN 0.127 nan 8.290 nan 0.000 0.487 266 I N 4.169 124.714 120.570 -0.043 0.000 2.499 266 I HA 0.334 4.503 4.170 -0.000 0.000 0.288 266 I C -0.725 175.366 176.117 -0.042 0.000 1.048 266 I CA -0.499 60.798 61.300 -0.005 0.000 1.062 266 I CB 2.027 40.122 38.000 0.157 0.000 1.238 266 I HN 0.789 nan 8.210 nan 0.000 0.426 267 D N 5.334 125.670 120.400 -0.108 0.000 2.689 267 D HA -0.242 4.398 4.640 -0.000 0.000 0.237 267 D C -0.058 176.236 176.300 -0.009 0.000 1.148 267 D CA 1.122 55.081 54.000 -0.068 0.000 0.656 267 D CB -0.887 39.948 40.800 0.058 0.000 1.050 267 D HN 0.808 nan 8.370 nan 0.000 0.426 268 W N -1.898 119.372 121.300 -0.050 0.000 3.904 268 W HA -0.322 4.338 4.660 -0.000 0.000 0.312 268 W C 0.764 177.223 176.519 -0.099 0.000 1.159 268 W CA 0.476 57.785 57.345 -0.060 0.000 0.704 268 W CB -1.852 27.576 29.460 -0.053 0.000 2.209 268 W HN 0.150 nan 8.180 nan 0.000 1.468 269 R N 1.357 121.842 120.500 -0.025 0.000 2.310 269 R HA 0.299 4.639 4.340 -0.000 0.000 0.324 269 R C -1.965 174.307 176.300 -0.046 0.000 0.955 269 R CA -1.843 54.197 56.100 -0.100 0.000 0.830 269 R CB 0.840 30.919 30.300 -0.369 0.000 1.154 269 R HN -0.251 nan 8.270 nan 0.000 0.458 270 P HA 0.028 nan 4.420 nan 0.000 0.268 270 P C -0.430 176.887 177.300 0.028 0.000 1.205 270 P CA -0.019 63.092 63.100 0.018 0.000 0.771 270 P CB 0.879 32.598 31.700 0.030 0.000 0.858 271 I N 2.229 122.825 120.570 0.043 0.000 2.315 271 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 271 I C 1.692 177.848 176.117 0.065 0.000 1.006 271 I CA 0.456 61.795 61.300 0.066 0.000 1.265 271 I CB -0.280 37.767 38.000 0.080 0.000 1.387 271 I HN 0.764 nan 8.210 nan 0.000 0.475 272 G N 7.795 116.636 108.800 0.068 0.000 2.622 272 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.307 272 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.307 272 G C 0.970 175.901 174.900 0.051 0.000 1.226 272 G CA 0.707 45.846 45.100 0.065 0.000 0.997 272 G HN 0.789 nan 8.290 nan 0.000 0.551 273 K N 2.031 122.461 120.400 0.049 0.000 2.504 273 K HA 0.328 4.647 4.320 -0.000 0.000 0.195 273 K C 1.786 178.408 176.600 0.037 0.000 1.036 273 K CA 1.426 57.737 56.287 0.040 0.000 0.984 273 K CB -0.165 32.358 32.500 0.038 0.000 0.788 273 K HN 2.417 nan 8.250 nan 0.000 0.488 274 G N 0.978 109.802 108.800 0.040 0.000 2.175 274 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 274 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 274 G C 0.212 175.132 174.900 0.033 0.000 0.982 274 G CA 0.573 45.694 45.100 0.036 0.000 0.641 274 G HN 0.721 nan 8.290 nan 0.000 0.527 275 T N -2.850 111.724 114.554 0.033 0.000 2.778 275 T HA 0.870 5.220 4.350 -0.000 0.000 0.293 275 T C 0.357 175.076 174.700 0.031 0.000 1.144 275 T CA 0.420 62.536 62.100 0.028 0.000 1.010 275 T CB 1.511 70.393 68.868 0.023 0.000 1.325 275 T HN 1.839 nan 8.240 nan 0.000 0.515 276 A N 0.044 122.877 122.820 0.023 0.000 2.531 276 A HA 0.600 4.920 4.320 -0.000 0.000 0.236 276 A C 0.884 178.479 177.584 0.018 0.000 1.062 276 A CA 0.193 52.242 52.037 0.019 0.000 0.760 276 A CB -0.771 18.229 19.000 -0.000 0.000 0.995 276 A HN 1.344 nan 8.150 nan 0.000 0.501 277 G N 0.689 109.502 108.800 0.021 0.000 2.488 277 G HA2 0.548 4.508 3.960 -0.000 0.000 0.318 277 G HA3 0.548 4.508 3.960 -0.000 0.000 0.318 277 G C -1.290 173.606 174.900 -0.007 0.000 1.188 277 G CA -0.915 44.198 45.100 0.022 0.000 0.944 277 G HN 0.479 nan 8.290 nan 0.000 0.495 278 P HA -0.100 nan 4.420 nan 0.000 0.218 278 P C 1.896 179.178 177.300 -0.030 0.000 1.149 278 P CA 0.752 63.851 63.100 -0.002 0.000 0.817 278 P CB 0.193 31.910 31.700 0.028 0.000 0.785 279 V N 1.202 121.086 119.914 -0.051 0.000 2.270 279 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 279 V C 2.948 178.849 176.094 -0.322 0.000 1.043 279 V CA 2.339 64.540 62.300 -0.166 0.000 1.014 279 V CB -1.771 29.927 31.823 -0.209 0.000 0.645 279 V HN 0.104 nan 8.190 nan 0.000 0.447 280 A N -0.310 122.306 122.820 -0.340 0.000 1.933 280 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 280 A C 2.218 179.578 177.584 -0.372 0.000 1.175 280 A CA 1.693 53.387 52.037 -0.572 0.000 0.628 280 A CB -0.554 18.218 19.000 -0.378 0.000 0.814 280 A HN 0.505 nan 8.150 nan 0.000 0.444 281 L N -1.220 119.882 121.223 -0.201 0.000 2.141 281 L HA -0.143 4.196 4.340 -0.000 0.000 0.209 281 L C 2.784 179.580 176.870 -0.124 0.000 1.094 281 L CA 1.593 56.352 54.840 -0.135 0.000 0.763 281 L CB -0.413 41.601 42.059 -0.074 0.000 0.908 281 L HN 0.472 nan 8.230 nan 0.000 0.437 282 R N 0.593 121.024 120.500 -0.115 0.000 2.073 282 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 282 R C 2.339 178.584 176.300 -0.092 0.000 1.120 282 R CA 1.104 57.167 56.100 -0.062 0.000 0.967 282 R CB -0.124 30.185 30.300 0.014 0.000 0.862 282 R HN 0.281 nan 8.270 nan 0.000 0.436 283 L N 0.415 121.515 121.223 -0.205 0.000 2.046 283 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 283 L C 2.913 179.672 176.870 -0.184 0.000 1.077 283 L CA 1.520 56.218 54.840 -0.237 0.000 0.747 283 L CB -0.527 41.233 42.059 -0.498 0.000 0.896 283 L HN 0.290 nan 8.230 nan 0.000 0.432 284 R N 0.448 120.812 120.500 -0.226 0.000 2.073 284 R HA -0.248 4.092 4.340 -0.000 0.000 0.234 284 R C 2.241 178.507 176.300 -0.056 0.000 1.134 284 R CA 1.951 57.967 56.100 -0.140 0.000 0.952 284 R CB -0.091 30.116 30.300 -0.155 0.000 0.850 284 R HN 0.230 nan 8.270 nan 0.000 0.433 285 E N 0.157 120.315 120.200 -0.070 0.000 2.051 285 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 285 E C 1.846 178.422 176.600 -0.041 0.000 0.991 285 E CA 1.896 58.262 56.400 -0.056 0.000 0.799 285 E CB -0.253 29.419 29.700 -0.046 0.000 0.748 285 E HN 0.210 nan 8.360 nan 0.000 0.449 286 V N 0.400 120.308 119.914 -0.009 0.000 2.407 286 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 286 V C 2.176 178.272 176.094 0.004 0.000 1.055 286 V CA 2.010 64.328 62.300 0.030 0.000 1.049 286 V CB -0.798 31.076 31.823 0.084 0.000 0.662 286 V HN 0.411 nan 8.190 nan 0.000 0.455 287 Y N 0.466 120.683 120.300 -0.139 0.000 2.181 287 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 287 Y C 2.234 177.960 175.900 -0.291 0.000 1.146 287 Y CA 1.681 59.652 58.100 -0.215 0.000 1.164 287 Y CB -0.117 38.196 38.460 -0.245 0.000 0.982 287 Y HN 0.136 nan 8.280 nan 0.000 0.515 288 L N -0.007 121.055 121.223 -0.268 0.000 2.093 288 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 288 L C 2.283 178.922 176.870 -0.385 0.000 1.085 288 L CA 1.570 56.163 54.840 -0.413 0.000 0.755 288 L CB -0.520 41.398 42.059 -0.236 0.000 0.904 288 L HN 0.303 nan 8.230 nan 0.000 0.435 289 E N 0.147 120.215 120.200 -0.220 0.000 2.106 289 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 289 E C 2.297 178.823 176.600 -0.123 0.000 0.984 289 E CA 1.084 57.404 56.400 -0.133 0.000 0.806 289 E CB -0.094 29.580 29.700 -0.043 0.000 0.750 289 E HN 0.500 nan 8.360 nan 0.000 0.458 290 A N 1.128 123.860 122.820 -0.147 0.000 1.855 290 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 290 A C 2.530 179.999 177.584 -0.191 0.000 1.191 290 A CA 1.610 53.626 52.037 -0.035 0.000 0.613 290 A CB -0.894 18.093 19.000 -0.021 0.000 0.829 290 A HN 0.240 nan 8.150 nan 0.000 0.442 291 V N -1.686 117.822 119.914 -0.676 0.000 2.759 291 V HA -0.093 4.027 4.120 -0.000 0.000 0.256 291 V C 1.921 177.677 176.094 -0.562 0.000 1.080 291 V CA 2.226 64.016 62.300 -0.849 0.000 1.101 291 V CB -1.686 29.109 31.823 -1.715 0.000 0.698 291 V HN 0.686 nan 8.190 nan 0.000 0.477 292 T N -2.658 111.624 114.554 -0.452 0.000 3.206 292 T HA 0.463 4.813 4.350 -0.000 0.000 0.253 292 T C 1.426 176.087 174.700 -0.065 0.000 1.042 292 T CA 0.445 62.407 62.100 -0.231 0.000 0.931 292 T CB -0.242 68.493 68.868 -0.222 0.000 1.029 292 T HN 1.666 nan 8.240 nan 0.000 0.564 293 G N 2.321 111.109 108.800 -0.019 0.000 2.246 293 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.273 293 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.273 293 G C 0.595 175.540 174.900 0.075 0.000 1.055 293 G CA 0.156 45.317 45.100 0.102 0.000 0.851 293 G HN 0.613 nan 8.290 nan 0.000 0.500 294 R N -0.927 119.589 120.500 0.026 0.000 2.472 294 R HA 0.176 4.516 4.340 -0.000 0.000 0.279 294 R C 0.374 176.684 176.300 0.018 0.000 0.953 294 R CA -0.311 55.797 56.100 0.013 0.000 1.088 294 R CB 0.580 30.871 30.300 -0.016 0.000 1.197 294 R HN 0.141 nan 8.270 nan 0.000 0.536 295 R N 1.501 122.029 120.500 0.046 0.000 2.358 295 R HA 0.206 4.546 4.340 -0.000 0.000 0.309 295 R C -2.082 174.203 176.300 -0.024 0.000 1.026 295 R CA -2.049 54.067 56.100 0.027 0.000 0.909 295 R CB 1.351 31.747 30.300 0.160 0.000 1.153 295 R HN -0.073 nan 8.270 nan 0.000 0.515 296 P HA -0.235 nan 4.420 nan 0.000 0.216 296 P C 0.888 178.089 177.300 -0.165 0.000 1.150 296 P CA 1.347 64.398 63.100 -0.082 0.000 0.843 296 P CB 0.369 32.020 31.700 -0.081 0.000 0.787 297 E N -0.139 119.871 120.200 -0.317 0.000 2.338 297 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 297 E C 0.872 177.096 176.600 -0.628 0.000 1.007 297 E CA 1.050 57.147 56.400 -0.506 0.000 0.849 297 E CB -0.887 28.392 29.700 -0.702 0.000 0.774 297 E HN 0.452 nan 8.360 nan 0.000 0.506 298 Y N 0.325 120.500 120.300 -0.208 0.000 2.584 298 Y HA 0.226 4.776 4.550 -0.000 0.000 0.254 298 Y C 1.712 177.543 175.900 -0.115 0.000 1.177 298 Y CA -0.573 57.322 58.100 -0.341 0.000 1.216 298 Y CB 0.725 39.056 38.460 -0.215 0.000 1.172 298 Y HN -0.094 nan 8.280 nan 0.000 0.529 299 E N 0.472 120.705 120.200 0.055 0.000 2.265 299 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 299 E C 2.209 178.893 176.600 0.141 0.000 0.996 299 E CA 0.925 57.410 56.400 0.142 0.000 0.832 299 E CB -0.191 29.573 29.700 0.108 0.000 0.756 299 E HN 0.645 nan 8.360 nan 0.000 0.491 300 G N -0.195 108.624 108.800 0.031 0.000 2.498 300 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 300 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 300 G C 0.923 175.915 174.900 0.154 0.000 1.119 300 G CA 0.093 45.218 45.100 0.042 0.000 0.766 300 G HN 0.234 nan 8.290 nan 0.000 0.552 301 W N -0.163 121.171 121.300 0.056 0.000 2.905 301 W HA 0.424 5.084 4.660 -0.000 0.000 0.251 301 W C -0.026 176.432 176.519 -0.101 0.000 1.305 301 W CA -0.497 56.795 57.345 -0.088 0.000 1.465 301 W CB -0.272 29.118 29.460 -0.117 0.000 1.122 301 W HN -0.040 nan 8.180 nan 0.000 0.659 302 L N 0.101 121.468 121.223 0.240 0.000 2.322 302 L HA 0.367 4.707 4.340 -0.000 0.000 0.279 302 L C 0.412 177.321 176.870 0.065 0.000 1.036 302 L CA 0.042 54.947 54.840 0.107 0.000 0.807 302 L CB 1.529 43.597 42.059 0.015 0.000 1.226 302 L HN -0.428 nan 8.230 nan 0.000 0.433 303 T N 2.187 116.728 114.554 -0.022 0.000 2.833 303 T HA 0.414 4.764 4.350 -0.000 0.000 0.297 303 T C -0.756 173.927 174.700 -0.029 0.000 1.015 303 T CA -0.312 61.812 62.100 0.040 0.000 0.963 303 T CB 0.008 68.894 68.868 0.031 0.000 0.955 303 T HN 0.094 nan 8.240 nan 0.000 0.449 304 Y N 2.225 122.561 120.300 0.059 0.000 2.393 304 Y HA 0.148 4.698 4.550 -0.000 0.000 0.338 304 Y C 1.631 177.554 175.900 0.039 0.000 1.029 304 Y CA -0.556 57.576 58.100 0.054 0.000 1.239 304 Y CB 0.479 38.967 38.460 0.047 0.000 1.170 304 Y HN 0.400 nan 8.280 nan 0.000 0.515 305 V N 2.504 122.496 119.914 0.131 0.000 2.490 305 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 305 V C 0.733 176.883 176.094 0.092 0.000 1.061 305 V CA 1.457 63.807 62.300 0.085 0.000 1.064 305 V CB -0.552 31.305 31.823 0.056 0.000 0.670 305 V HN 0.711 nan 8.190 nan 0.000 0.461 306 N N 0.000 118.776 118.700 0.127 0.000 1.763 306 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 306 N CA 0.000 53.105 53.050 0.092 0.000 0.885 306 N CB 0.000 38.537 38.487 0.084 0.000 1.341 306 N HN 0.000 nan 8.380 nan 0.000 0.667