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 1un1_1_A DATA FIRST_RESID 6 DATA SEQUENCE PVDVAFGRNY VPTWAFDHIK YFNGGNEIQL HLDKYTGTGF QSKGSYLFGH DATA SEQUENCE FSMQMKLVPG DSAGTVTAFY LSSQNSEHDE IDFEFLGNRT GQPYILQTNV DATA SEQUENCE FTGGKGDREQ RIYLWFDPTK EFHYYSVLWN MYMIVFLVDD VPIRVFKNCK DATA SEQUENCE DLGVKFPFNQ PMKIYSSLWN ADDWATRGGL EKTDWSKAPF IASYRSFHID DATA SEQUENCE GCEASVEAKF CATQGARWWD QKEFQDLDAF QYRRLSWVRQ KYTIYNYcTD DATA SEQUENCE RSRYPSMPPE cKRDRDI 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.071 177.300 -0.382 0.000 1.155 6 P CA 0.000 62.682 63.100 -0.697 0.000 0.800 6 P CB 0.000 31.397 31.700 -0.504 0.000 0.726 7 V N 1.225 120.950 119.914 -0.314 0.000 2.472 7 V HA 0.405 4.525 4.120 -0.000 0.000 0.290 7 V C -0.230 175.923 176.094 0.098 0.000 1.037 7 V CA -0.545 61.743 62.300 -0.020 0.000 0.908 7 V CB 1.719 33.575 31.823 0.056 0.000 0.985 7 V HN 0.519 nan 8.190 nan 0.000 0.454 8 D N 3.704 124.158 120.400 0.090 0.000 2.325 8 D HA 0.386 5.026 4.640 -0.000 0.000 0.251 8 D C 0.166 176.559 176.300 0.155 0.000 1.196 8 D CA 0.167 54.236 54.000 0.114 0.000 0.866 8 D CB 1.615 42.446 40.800 0.051 0.000 1.101 8 D HN 0.507 nan 8.370 nan 0.000 0.476 9 V N -0.706 119.347 119.914 0.232 0.000 3.234 9 V HA 0.890 5.010 4.120 -0.000 0.000 0.317 9 V C 0.150 176.427 176.094 0.306 0.000 1.147 9 V CA -1.238 61.196 62.300 0.222 0.000 1.037 9 V CB 1.363 33.304 31.823 0.196 0.000 1.148 9 V HN 0.471 nan 8.190 nan 0.000 0.455 10 A N 0.050 122.993 122.820 0.205 0.000 2.371 10 A HA 0.541 4.861 4.320 -0.000 0.000 0.257 10 A C 0.550 178.163 177.584 0.048 0.000 1.089 10 A CA -0.027 52.114 52.037 0.173 0.000 0.794 10 A CB -0.127 18.933 19.000 0.100 0.000 1.029 10 A HN 1.211 nan 8.150 nan 0.000 0.488 11 F N 2.458 122.161 119.950 -0.411 0.000 2.063 11 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 11 F C 2.076 177.700 175.800 -0.294 0.000 1.109 11 F CA 2.812 60.294 58.000 -0.862 0.000 1.212 11 F CB -0.443 37.986 39.000 -0.950 0.000 0.973 11 F HN 0.532 nan 8.300 nan 0.000 0.480 12 G N -0.513 108.233 108.800 -0.090 0.000 2.598 12 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 12 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 12 G C 1.629 176.442 174.900 -0.144 0.000 1.131 12 G CA 0.523 45.548 45.100 -0.126 0.000 0.785 12 G HN 0.429 nan 8.290 nan 0.000 0.539 13 R N 0.238 120.674 120.500 -0.105 0.000 2.083 13 R HA -0.055 4.285 4.340 -0.000 0.000 0.237 13 R C 1.749 177.965 176.300 -0.139 0.000 1.137 13 R CA 1.834 57.888 56.100 -0.077 0.000 0.951 13 R CB -0.072 30.221 30.300 -0.011 0.000 0.851 13 R HN 0.239 nan 8.270 nan 0.000 0.434 14 N N -1.981 116.584 118.700 -0.225 0.000 2.273 14 N HA 0.080 4.820 4.740 -0.000 0.000 0.192 14 N C -0.974 174.134 175.510 -0.671 0.000 1.132 14 N CA 0.341 53.159 53.050 -0.386 0.000 0.887 14 N CB 0.728 38.969 38.487 -0.409 0.000 1.048 14 N HN 0.086 nan 8.380 nan 0.000 0.490 15 Y N -0.261 119.723 120.300 -0.526 0.000 2.536 15 Y HA 0.539 5.089 4.550 -0.000 0.000 0.347 15 Y C -0.055 175.445 175.900 -0.667 0.000 1.000 15 Y CA -1.403 56.286 58.100 -0.685 0.000 1.051 15 Y CB 1.925 39.607 38.460 -1.297 0.000 1.259 15 Y HN -0.285 nan 8.280 nan 0.000 0.468 16 V N -0.017 119.832 119.914 -0.107 0.000 2.789 16 V HA 0.751 4.871 4.120 -0.000 0.000 0.311 16 V C -2.983 173.242 176.094 0.219 0.000 1.073 16 V CA -3.042 59.278 62.300 0.034 0.000 0.921 16 V CB 1.904 33.746 31.823 0.032 0.000 1.009 16 V HN 0.501 nan 8.190 nan 0.000 0.426 17 P HA 0.287 nan 4.420 nan 0.000 0.271 17 P C 0.455 177.823 177.300 0.113 0.000 1.218 17 P CA 0.301 63.428 63.100 0.045 0.000 0.780 17 P CB 1.126 32.536 31.700 -0.482 0.000 0.901 18 T N -2.553 112.219 114.554 0.363 0.000 2.975 18 T HA 0.175 4.525 4.350 -0.000 0.000 0.261 18 T C -0.152 174.975 174.700 0.712 0.000 0.984 18 T CA -0.263 62.148 62.100 0.518 0.000 0.911 18 T CB 0.145 69.255 68.868 0.404 0.000 1.127 18 T HN 0.509 nan 8.240 nan 0.000 0.514 19 W N 1.218 122.791 121.300 0.454 0.000 3.425 19 W HA 0.471 5.131 4.660 -0.000 0.000 0.318 19 W C -1.176 175.595 176.519 0.419 0.000 1.201 19 W CA -0.547 57.038 57.345 0.399 0.000 1.212 19 W CB 1.727 31.378 29.460 0.319 0.000 1.355 19 W HN 0.480 nan 8.180 nan 0.000 0.515 20 A N 4.481 127.131 122.820 -0.282 0.000 2.360 20 A HA -0.297 4.023 4.320 -0.000 0.000 0.289 20 A C 0.106 177.839 177.584 0.248 0.000 1.437 20 A CA 1.006 52.932 52.037 -0.185 0.000 0.734 20 A CB -2.096 16.747 19.000 -0.262 0.000 1.145 20 A HN 0.617 nan 8.150 nan 0.000 0.374 21 F N 1.255 121.184 119.950 -0.035 0.000 2.202 21 F HA -0.138 4.389 4.527 -0.000 0.000 0.301 21 F C 2.201 178.038 175.800 0.062 0.000 1.082 21 F CA 1.888 59.917 58.000 0.048 0.000 1.313 21 F CB -0.294 38.720 39.000 0.024 0.000 1.024 21 F HN 0.745 nan 8.300 nan 0.000 0.495 22 D N -1.895 118.660 120.400 0.258 0.000 2.363 22 D HA -0.149 4.491 4.640 -0.000 0.000 0.226 22 D C 1.107 177.448 176.300 0.069 0.000 1.020 22 D CA 0.871 54.956 54.000 0.141 0.000 0.892 22 D CB -0.937 39.921 40.800 0.096 0.000 0.900 22 D HN 0.279 nan 8.370 nan 0.000 0.531 23 H N -0.419 118.643 119.070 -0.013 0.000 2.551 23 H HA 0.416 4.972 4.556 -0.000 0.000 0.271 23 H C 0.030 175.302 175.328 -0.094 0.000 0.984 23 H CA -0.200 55.819 56.048 -0.049 0.000 1.164 23 H CB 0.396 30.209 29.762 0.085 0.000 1.437 23 H HN 0.143 nan 8.280 nan 0.000 0.550 24 I N 1.763 122.307 120.570 -0.044 0.000 2.355 24 I HA 0.202 4.372 4.170 -0.000 0.000 0.288 24 I C -0.550 175.329 176.117 -0.398 0.000 0.999 24 I CA -0.976 60.173 61.300 -0.253 0.000 1.163 24 I CB 1.149 38.918 38.000 -0.385 0.000 1.316 24 I HN -0.150 nan 8.210 nan 0.000 0.454 25 K N 6.538 126.695 120.400 -0.404 0.000 2.213 25 K HA 0.440 4.760 4.320 -0.000 0.000 0.270 25 K C -1.117 175.146 176.600 -0.562 0.000 1.002 25 K CA -0.652 55.400 56.287 -0.392 0.000 0.868 25 K CB 1.288 33.665 32.500 -0.204 0.000 1.093 25 K HN 0.289 nan 8.250 nan 0.000 0.454 26 Y N 2.273 122.279 120.300 -0.490 0.000 2.328 26 Y HA 0.413 4.963 4.550 -0.000 0.000 0.337 26 Y C -0.102 175.461 175.900 -0.562 0.000 1.008 26 Y CA -0.600 57.269 58.100 -0.386 0.000 1.129 26 Y CB 0.829 39.111 38.460 -0.297 0.000 1.185 26 Y HN 0.353 nan 8.280 nan 0.000 0.476 27 F N 0.455 120.449 119.950 0.074 0.000 2.546 27 F HA 0.357 4.884 4.527 -0.000 0.000 0.320 27 F C 0.204 176.040 175.800 0.061 0.000 1.076 27 F CA -1.824 56.211 58.000 0.058 0.000 0.928 27 F CB 1.484 40.509 39.000 0.041 0.000 1.189 27 F HN 0.526 nan 8.300 nan 0.000 0.465 28 N N 1.228 120.064 118.700 0.225 0.000 2.705 28 N HA -0.142 4.597 4.740 -0.000 0.000 0.255 28 N C 0.685 176.259 175.510 0.107 0.000 1.008 28 N CA 0.744 53.877 53.050 0.137 0.000 0.742 28 N CB -0.910 37.651 38.487 0.123 0.000 0.906 28 N HN 1.205 nan 8.380 nan 0.000 0.541 29 G N -1.557 107.290 108.800 0.079 0.000 2.153 29 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.252 29 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.252 29 G C 0.950 175.901 174.900 0.086 0.000 0.994 29 G CA 0.753 45.886 45.100 0.055 0.000 0.698 29 G HN 1.678 nan 8.290 nan 0.000 0.521 30 G N -1.213 107.673 108.800 0.145 0.000 2.131 30 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.223 30 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.223 30 G C 0.739 175.772 174.900 0.222 0.000 0.990 30 G CA 0.836 46.057 45.100 0.201 0.000 0.671 30 G HN 0.762 nan 8.290 nan 0.000 0.521 31 N N 0.427 119.262 118.700 0.226 0.000 2.446 31 N HA 0.126 4.866 4.740 -0.000 0.000 0.179 31 N C 0.653 176.341 175.510 0.298 0.000 1.054 31 N CA 1.240 54.449 53.050 0.264 0.000 0.905 31 N CB 0.328 38.899 38.487 0.141 0.000 0.973 31 N HN 0.843 nan 8.380 nan 0.000 0.448 32 E N 0.396 120.762 120.200 0.277 0.000 2.308 32 E HA 0.421 4.771 4.350 -0.000 0.000 0.275 32 E C -1.205 175.581 176.600 0.310 0.000 0.890 32 E CA -0.691 55.857 56.400 0.248 0.000 0.754 32 E CB 1.733 31.486 29.700 0.089 0.000 1.207 32 E HN 0.109 nan 8.360 nan 0.000 0.426 33 I N -0.255 120.489 120.570 0.289 0.000 2.934 33 I HA 0.540 4.710 4.170 -0.000 0.000 0.306 33 I C -1.296 174.964 176.117 0.237 0.000 1.110 33 I CA -0.841 60.503 61.300 0.073 0.000 1.019 33 I CB 2.292 39.995 38.000 -0.495 0.000 1.227 33 I HN 0.464 nan 8.210 nan 0.000 0.434 34 Q N 4.261 124.182 119.800 0.203 0.000 2.353 34 Q HA 0.624 4.964 4.340 -0.000 0.000 0.268 34 Q C -1.511 174.656 176.000 0.278 0.000 1.045 34 Q CA -0.826 55.166 55.803 0.314 0.000 0.811 34 Q CB 3.196 32.199 28.738 0.442 0.000 1.305 34 Q HN 0.581 nan 8.270 nan 0.000 0.447 35 L N 2.682 124.130 121.223 0.374 0.000 2.309 35 L HA 0.524 4.864 4.340 -0.000 0.000 0.282 35 L C -0.241 176.915 176.870 0.477 0.000 1.036 35 L CA -0.606 54.459 54.840 0.376 0.000 0.806 35 L CB 0.996 43.287 42.059 0.388 0.000 1.220 35 L HN 0.563 nan 8.230 nan 0.000 0.429 36 H N 3.167 122.369 119.070 0.221 0.000 2.569 36 H HA 0.533 5.089 4.556 -0.000 0.000 0.357 36 H C -1.139 174.385 175.328 0.327 0.000 1.153 36 H CA -0.931 55.249 56.048 0.221 0.000 1.193 36 H CB 3.231 33.050 29.762 0.095 0.000 1.602 36 H HN 0.256 nan 8.280 nan 0.000 0.523 37 L N 3.025 124.491 121.223 0.405 0.000 2.381 37 L HA 0.319 4.658 4.340 -0.000 0.000 0.274 37 L C -1.114 176.017 176.870 0.434 0.000 0.988 37 L CA -0.391 54.663 54.840 0.358 0.000 0.824 37 L CB 1.465 43.716 42.059 0.319 0.000 1.263 37 L HN 0.825 nan 8.230 nan 0.000 0.410 38 D N 2.216 122.825 120.400 0.348 0.000 2.758 38 D HA 0.332 4.972 4.640 -0.000 0.000 0.279 38 D C 0.318 176.562 176.300 -0.093 0.000 1.111 38 D CA -0.289 53.901 54.000 0.315 0.000 1.109 38 D CB 0.689 41.636 40.800 0.245 0.000 1.428 38 D HN 0.521 nan 8.370 nan 0.000 0.586 39 K N -0.809 119.267 120.400 -0.541 0.000 2.280 39 K HA -0.163 4.157 4.320 -0.000 0.000 0.202 39 K C 0.799 176.869 176.600 -0.883 0.000 1.047 39 K CA 1.161 56.624 56.287 -1.373 0.000 0.942 39 K CB -0.438 31.247 32.500 -1.358 0.000 0.739 39 K HN 0.415 nan 8.250 nan 0.000 0.457 40 Y N 1.129 121.271 120.300 -0.263 0.000 2.397 40 Y HA 0.136 4.686 4.550 -0.000 0.000 0.292 40 Y C 1.057 176.903 175.900 -0.090 0.000 1.115 40 Y CA 0.584 58.606 58.100 -0.131 0.000 1.208 40 Y CB 0.648 39.081 38.460 -0.046 0.000 1.046 40 Y HN 0.091 nan 8.280 nan 0.000 0.552 41 T N -1.169 113.356 114.554 -0.047 0.000 2.957 41 T HA 0.566 4.916 4.350 -0.000 0.000 0.336 41 T C -0.075 174.343 174.700 -0.469 0.000 1.462 41 T CA -0.292 61.688 62.100 -0.200 0.000 1.073 41 T CB 0.772 69.647 68.868 0.010 0.000 1.319 41 T HN 0.248 nan 8.240 nan 0.000 0.485 42 G N 0.823 108.955 108.800 -1.115 0.000 2.782 42 G HA2 0.738 4.698 3.960 -0.000 0.000 0.201 42 G HA3 0.738 4.698 3.960 -0.000 0.000 0.201 42 G C -0.298 174.669 174.900 0.111 0.000 1.374 42 G CA -0.009 44.753 45.100 -0.563 0.000 1.039 42 G HN 0.921 nan 8.290 nan 0.000 0.576 43 T N -2.980 111.850 114.554 0.460 0.000 2.769 43 T HA 0.646 4.996 4.350 -0.000 0.000 0.306 43 T C -0.710 174.320 174.700 0.550 0.000 1.400 43 T CA 0.428 62.877 62.100 0.582 0.000 1.007 43 T CB 1.412 70.522 68.868 0.404 0.000 1.392 43 T HN 1.698 nan 8.240 nan 0.000 0.500 44 G N 0.894 109.992 108.800 0.497 0.000 2.601 44 G HA2 0.683 4.643 3.960 -0.000 0.000 0.291 44 G HA3 0.683 4.643 3.960 -0.000 0.000 0.291 44 G C -1.840 173.311 174.900 0.418 0.000 1.456 44 G CA -0.449 44.872 45.100 0.368 0.000 0.804 44 G HN 1.051 nan 8.290 nan 0.000 0.499 45 F N -1.262 118.835 119.950 0.244 0.000 2.685 45 F HA 0.897 5.424 4.527 -0.000 0.000 0.315 45 F C -0.683 175.233 175.800 0.194 0.000 1.126 45 F CA -1.209 56.928 58.000 0.229 0.000 0.950 45 F CB 1.787 40.965 39.000 0.295 0.000 1.360 45 F HN 0.794 nan 8.300 nan 0.000 0.469 46 Q N 0.617 120.658 119.800 0.402 0.000 2.462 46 Q HA 0.595 4.935 4.340 -0.000 0.000 0.285 46 Q C -1.529 174.586 176.000 0.191 0.000 1.035 46 Q CA -1.057 54.793 55.803 0.079 0.000 0.799 46 Q CB 2.051 30.617 28.738 -0.287 0.000 1.452 46 Q HN 0.955 nan 8.270 nan 0.000 0.404 47 S N 0.440 116.123 115.700 -0.028 0.000 2.572 47 S HA 0.152 4.622 4.470 -0.000 0.000 0.279 47 S C 0.541 175.032 174.600 -0.182 0.000 1.341 47 S CA -0.394 57.653 58.200 -0.256 0.000 1.043 47 S CB 1.116 64.185 63.200 -0.219 0.000 0.887 47 S HN 0.724 nan 8.310 nan 0.000 0.516 48 K N 2.037 122.317 120.400 -0.201 0.000 2.057 48 K HA 0.003 4.323 4.320 -0.000 0.000 0.207 48 K C 1.261 177.777 176.600 -0.139 0.000 1.049 48 K CA 1.180 57.385 56.287 -0.136 0.000 0.931 48 K CB -0.561 31.860 32.500 -0.133 0.000 0.714 48 K HN 0.780 nan 8.250 nan 0.000 0.440 49 G N 0.117 108.830 108.800 -0.146 0.000 2.477 49 G HA2 0.316 4.276 3.960 -0.000 0.000 0.304 49 G HA3 0.316 4.276 3.960 -0.000 0.000 0.304 49 G C -0.848 173.810 174.900 -0.404 0.000 1.175 49 G CA -0.557 44.353 45.100 -0.317 0.000 0.907 49 G HN -0.001 nan 8.290 nan 0.000 0.509 50 S N -0.778 114.576 115.700 -0.576 0.000 2.501 50 S HA 0.658 5.128 4.470 -0.000 0.000 0.301 50 S C -1.486 172.704 174.600 -0.683 0.000 1.096 50 S CA -0.251 57.699 58.200 -0.417 0.000 1.063 50 S CB 1.208 64.281 63.200 -0.213 0.000 1.042 50 S HN 0.464 nan 8.310 nan 0.000 0.494 51 Y N 0.923 121.226 120.300 0.006 0.000 2.477 51 Y HA 0.615 5.165 4.550 -0.000 0.000 0.347 51 Y C -0.706 175.174 175.900 -0.033 0.000 0.981 51 Y CA -1.051 57.069 58.100 0.034 0.000 1.033 51 Y CB 1.350 39.936 38.460 0.210 0.000 1.245 51 Y HN 0.461 nan 8.280 nan 0.000 0.455 52 L N 4.860 126.013 121.223 -0.116 0.000 2.353 52 L HA 0.704 5.044 4.340 -0.000 0.000 0.270 52 L C -1.632 174.638 176.870 -0.999 0.000 1.003 52 L CA -0.572 53.862 54.840 -0.677 0.000 0.862 52 L CB -0.645 41.081 42.059 -0.555 0.000 1.221 52 L HN 0.565 nan 8.230 nan 0.000 0.430 53 F N 1.840 120.928 119.950 -1.437 0.000 2.183 53 F HA 0.311 4.838 4.527 -0.000 0.000 0.319 53 F C 0.772 176.085 175.800 -0.812 0.000 1.286 53 F CA 0.307 57.575 58.000 -1.221 0.000 0.916 53 F CB -1.524 37.001 39.000 -0.792 0.000 4.130 53 F HN 0.913 nan 8.300 nan 0.000 0.145 54 G N 0.001 108.193 108.800 -1.013 0.000 2.352 54 G HA2 0.387 4.347 3.960 -0.000 0.000 0.283 54 G HA3 0.387 4.347 3.960 -0.000 0.000 0.283 54 G C -2.146 172.017 174.900 -1.229 0.000 1.308 54 G CA -0.500 43.498 45.100 -1.837 0.000 0.892 54 G HN 1.349 nan 8.290 nan 0.000 0.504 55 H N -0.455 117.763 119.070 -1.419 0.000 2.727 55 H HA 0.654 5.210 4.556 -0.000 0.000 0.330 55 H C -1.334 173.524 175.328 -0.784 0.000 0.986 55 H CA -0.742 54.924 56.048 -0.637 0.000 1.251 55 H CB 0.891 30.642 29.762 -0.019 0.000 1.493 55 H HN 0.276 nan 8.280 nan 0.000 0.515 56 F N 2.713 122.685 119.950 0.036 0.000 2.518 56 F HA 0.370 4.897 4.527 -0.000 0.000 0.323 56 F C 0.054 176.000 175.800 0.243 0.000 1.129 56 F CA -0.677 57.371 58.000 0.080 0.000 0.920 56 F CB 2.237 41.308 39.000 0.119 0.000 1.160 56 F HN 0.280 nan 8.300 nan 0.000 0.440 57 S N 3.658 119.604 115.700 0.411 0.000 2.540 57 S HA 0.830 5.300 4.470 -0.000 0.000 0.275 57 S C -1.435 173.344 174.600 0.299 0.000 1.123 57 S CA -0.441 57.989 58.200 0.383 0.000 0.907 57 S CB 1.419 64.746 63.200 0.213 0.000 1.081 57 S HN 0.644 nan 8.310 nan 0.000 0.476 58 M N 3.351 123.014 119.600 0.105 0.000 2.378 58 M HA 0.471 4.951 4.480 -0.000 0.000 0.289 58 M C -1.512 174.697 176.300 -0.152 0.000 1.136 58 M CA -0.080 55.118 55.300 -0.171 0.000 0.917 58 M CB 2.184 34.370 32.600 -0.689 0.000 1.669 58 M HN 0.667 nan 8.290 nan 0.000 0.461 59 Q N 4.237 123.863 119.800 -0.291 0.000 2.256 59 Q HA 0.712 5.052 4.340 -0.000 0.000 0.254 59 Q C -1.277 174.642 176.000 -0.135 0.000 0.916 59 Q CA -0.020 55.574 55.803 -0.348 0.000 0.932 59 Q CB 1.575 29.976 28.738 -0.561 0.000 1.207 59 Q HN 0.719 nan 8.270 nan 0.000 0.426 60 M N 1.979 121.541 119.600 -0.063 0.000 2.501 60 M HA 0.448 4.928 4.480 -0.000 0.000 0.293 60 M C -1.045 175.009 176.300 -0.410 0.000 1.192 60 M CA -0.696 54.424 55.300 -0.299 0.000 0.886 60 M CB 2.789 35.044 32.600 -0.576 0.000 1.710 60 M HN 0.284 nan 8.290 nan 0.000 0.457 61 K N 2.557 122.515 120.400 -0.737 0.000 2.507 61 K HA 0.554 4.874 4.320 -0.000 0.000 0.252 61 K C -1.495 174.732 176.600 -0.622 0.000 0.943 61 K CA -0.617 55.180 56.287 -0.816 0.000 0.808 61 K CB 1.376 33.039 32.500 -1.396 0.000 1.142 61 K HN 0.573 nan 8.250 nan 0.000 0.426 62 L N 2.856 123.748 121.223 -0.553 0.000 2.479 62 L HA 0.308 4.648 4.340 -0.000 0.000 0.249 62 L C 0.319 177.043 176.870 -0.242 0.000 1.178 62 L CA -0.633 53.899 54.840 -0.514 0.000 0.811 62 L CB 0.959 42.487 42.059 -0.886 0.000 1.187 62 L HN 0.450 nan 8.230 nan 0.000 0.480 63 V N 3.592 123.478 119.914 -0.046 0.000 2.458 63 V HA 0.043 4.163 4.120 -0.000 0.000 0.287 63 V C -1.675 174.482 176.094 0.105 0.000 1.009 63 V CA -0.781 61.563 62.300 0.073 0.000 1.091 63 V CB 0.099 32.025 31.823 0.171 0.000 0.960 63 V HN 0.663 nan 8.190 nan 0.000 0.476 64 P HA 0.403 nan 4.420 nan 0.000 0.277 64 P C 0.693 178.014 177.300 0.036 0.000 1.271 64 P CA 0.820 63.931 63.100 0.018 0.000 0.795 64 P CB 0.905 32.581 31.700 -0.039 0.000 1.101 65 G N 0.491 109.300 108.800 0.015 0.000 2.611 65 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.301 65 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.301 65 G C -0.355 174.550 174.900 0.009 0.000 1.233 65 G CA 0.482 45.585 45.100 0.005 0.000 0.993 65 G HN 0.722 nan 8.290 nan 0.000 0.553 66 D N 1.299 121.711 120.400 0.021 0.000 2.325 66 D HA 0.486 5.126 4.640 -0.000 0.000 0.251 66 D C 1.204 177.542 176.300 0.063 0.000 1.196 66 D CA 0.637 54.643 54.000 0.010 0.000 0.866 66 D CB 0.566 41.377 40.800 0.019 0.000 1.101 66 D HN 0.796 nan 8.370 nan 0.000 0.476 67 S N 1.947 117.576 115.700 -0.117 0.000 2.855 67 S HA 0.413 4.883 4.470 -0.000 0.000 0.249 67 S C 0.504 174.828 174.600 -0.461 0.000 1.033 67 S CA -0.617 57.421 58.200 -0.271 0.000 1.038 67 S CB 0.373 63.458 63.200 -0.191 0.000 0.960 67 S HN 0.478 nan 8.310 nan 0.000 0.548 68 A N 1.025 123.610 122.820 -0.393 0.000 2.511 68 A HA 0.568 4.888 4.320 -0.000 0.000 0.242 68 A C 1.575 178.868 177.584 -0.485 0.000 1.069 68 A CA 0.416 52.224 52.037 -0.382 0.000 0.763 68 A CB -0.928 17.906 19.000 -0.277 0.000 1.001 68 A HN 1.728 nan 8.150 nan 0.000 0.498 69 G N 1.576 110.119 108.800 -0.428 0.000 2.179 69 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.260 69 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.260 69 G C 0.513 175.136 174.900 -0.461 0.000 0.977 69 G CA 1.200 46.040 45.100 -0.434 0.000 0.641 69 G HN 2.140 nan 8.290 nan 0.000 0.533 70 T N -2.065 112.201 114.554 -0.480 0.000 2.928 70 T HA 0.731 5.081 4.350 -0.000 0.000 0.284 70 T C -0.342 174.232 174.700 -0.210 0.000 1.008 70 T CA -0.444 61.440 62.100 -0.359 0.000 1.057 70 T CB 2.895 71.516 68.868 -0.412 0.000 1.018 70 T HN 0.853 nan 8.240 nan 0.000 0.493 71 V N 2.416 122.290 119.914 -0.066 0.000 2.577 71 V HA 0.500 4.620 4.120 -0.000 0.000 0.303 71 V C -0.108 176.110 176.094 0.207 0.000 1.042 71 V CA -0.788 61.547 62.300 0.058 0.000 0.872 71 V CB 2.090 33.923 31.823 0.016 0.000 0.998 71 V HN 1.163 nan 8.190 nan 0.000 0.423 72 T N 4.320 119.051 114.554 0.296 0.000 2.770 72 T HA 0.761 5.111 4.350 -0.000 0.000 0.283 72 T C -0.042 174.942 174.700 0.474 0.000 0.988 72 T CA -0.285 62.025 62.100 0.350 0.000 0.957 72 T CB 1.534 70.546 68.868 0.239 0.000 0.930 72 T HN 0.922 nan 8.240 nan 0.000 0.443 73 A N 3.067 126.168 122.820 0.468 0.000 2.365 73 A HA 0.854 5.174 4.320 -0.000 0.000 0.318 73 A C -1.372 176.611 177.584 0.664 0.000 1.091 73 A CA -0.709 51.645 52.037 0.530 0.000 0.763 73 A CB 1.063 20.314 19.000 0.419 0.000 1.248 73 A HN 0.739 nan 8.150 nan 0.000 0.442 74 F N 3.608 123.881 119.950 0.539 0.000 2.612 74 F HA 0.674 5.201 4.527 -0.000 0.000 0.332 74 F C -1.490 174.647 175.800 0.562 0.000 1.167 74 F CA -1.379 56.890 58.000 0.449 0.000 0.970 74 F CB 1.174 40.400 39.000 0.376 0.000 1.234 74 F HN 0.696 nan 8.300 nan 0.000 0.453 75 Y N 4.138 124.396 120.300 -0.070 0.000 2.624 75 Y HA 0.772 5.322 4.550 -0.000 0.000 0.334 75 Y C -2.368 173.460 175.900 -0.120 0.000 1.155 75 Y CA -2.028 55.990 58.100 -0.138 0.000 1.046 75 Y CB 0.964 39.414 38.460 -0.017 0.000 1.316 75 Y HN 0.412 nan 8.280 nan 0.000 0.457 76 L N 2.560 123.712 121.223 -0.117 0.000 2.322 76 L HA 0.793 5.133 4.340 -0.000 0.000 0.279 76 L C 0.002 176.867 176.870 -0.008 0.000 1.036 76 L CA -0.306 54.429 54.840 -0.176 0.000 0.807 76 L CB 1.931 43.719 42.059 -0.452 0.000 1.226 76 L HN 0.790 nan 8.230 nan 0.000 0.433 77 S N 0.369 116.130 115.700 0.101 0.000 2.536 77 S HA 0.685 5.155 4.470 -0.000 0.000 0.271 77 S C -0.503 174.160 174.600 0.106 0.000 1.134 77 S CA -0.580 57.676 58.200 0.092 0.000 0.897 77 S CB 1.350 64.623 63.200 0.122 0.000 1.094 77 S HN 0.704 nan 8.310 nan 0.000 0.473 78 S N 3.125 118.857 115.700 0.053 0.000 2.661 78 S HA 0.441 4.911 4.470 -0.000 0.000 0.265 78 S C 0.525 175.170 174.600 0.075 0.000 1.225 78 S CA -0.488 57.751 58.200 0.066 0.000 0.986 78 S CB 0.573 63.799 63.200 0.044 0.000 1.008 78 S HN 0.805 nan 8.310 nan 0.000 0.565 79 Q N -0.533 119.298 119.800 0.052 0.000 2.280 79 Q HA 0.291 4.631 4.340 -0.000 0.000 0.244 79 Q C 0.072 176.067 176.000 -0.008 0.000 0.847 79 Q CA -0.287 55.526 55.803 0.017 0.000 0.945 79 Q CB -0.179 28.580 28.738 0.035 0.000 1.115 79 Q HN 0.556 nan 8.270 nan 0.000 0.513 80 N N 2.018 120.729 118.700 0.017 0.000 2.405 80 N HA 0.112 4.852 4.740 -0.000 0.000 0.269 80 N C -0.026 175.489 175.510 0.009 0.000 1.249 80 N CA 0.230 53.285 53.050 0.009 0.000 0.974 80 N CB 1.089 39.590 38.487 0.024 0.000 1.204 80 N HN 0.119 nan 8.380 nan 0.000 0.565 81 S N -0.196 115.507 115.700 0.005 0.000 2.580 81 S HA 0.042 4.512 4.470 -0.000 0.000 0.266 81 S C -0.075 174.564 174.600 0.065 0.000 1.354 81 S CA -0.220 57.991 58.200 0.019 0.000 1.008 81 S CB 0.180 63.385 63.200 0.009 0.000 0.898 81 S HN 0.589 nan 8.310 nan 0.000 0.555 82 E N 0.225 120.480 120.200 0.091 0.000 2.297 82 E HA -0.228 4.121 4.350 -0.000 0.000 0.228 82 E C 0.166 176.827 176.600 0.102 0.000 1.213 82 E CA 0.788 57.246 56.400 0.096 0.000 0.712 82 E CB -2.000 27.739 29.700 0.064 0.000 1.202 82 E HN 0.897 nan 8.360 nan 0.000 0.376 83 H N 0.421 119.476 119.070 -0.026 0.000 2.615 83 H HA 0.358 4.913 4.556 -0.000 0.000 0.363 83 H C -0.083 175.217 175.328 -0.047 0.000 1.148 83 H CA -0.156 55.859 56.048 -0.055 0.000 1.401 83 H CB 0.874 30.567 29.762 -0.116 0.000 1.461 83 H HN -0.093 nan 8.280 nan 0.000 0.588 84 D N 1.008 121.282 120.400 -0.210 0.000 2.217 84 D HA 0.356 4.996 4.640 -0.000 0.000 0.248 84 D C -0.183 175.917 176.300 -0.333 0.000 1.008 84 D CA -0.365 53.458 54.000 -0.295 0.000 0.914 84 D CB 2.137 42.809 40.800 -0.213 0.000 1.182 84 D HN 0.704 nan 8.370 nan 0.000 0.451 85 E N 0.923 120.925 120.200 -0.330 0.000 2.354 85 E HA 0.417 4.767 4.350 -0.000 0.000 0.283 85 E C -1.625 174.848 176.600 -0.212 0.000 0.938 85 E CA -0.540 55.716 56.400 -0.240 0.000 0.777 85 E CB 1.495 31.016 29.700 -0.298 0.000 1.222 85 E HN 0.310 nan 8.360 nan 0.000 0.423 86 I N 3.521 123.953 120.570 -0.230 0.000 2.439 86 I HA 0.372 4.542 4.170 -0.000 0.000 0.285 86 I C -1.069 175.014 176.117 -0.056 0.000 1.021 86 I CA -0.765 60.401 61.300 -0.224 0.000 1.091 86 I CB 1.603 39.299 38.000 -0.506 0.000 1.242 86 I HN 0.331 nan 8.210 nan 0.000 0.439 87 D N 6.320 126.763 120.400 0.072 0.000 2.498 87 D HA 0.453 5.093 4.640 -0.000 0.000 0.247 87 D C -0.960 175.397 176.300 0.095 0.000 1.070 87 D CA -0.176 53.890 54.000 0.109 0.000 0.842 87 D CB 2.403 43.221 40.800 0.029 0.000 1.361 87 D HN 0.111 nan 8.370 nan 0.000 0.484 88 F N 0.985 121.035 119.950 0.166 0.000 2.436 88 F HA 0.305 4.832 4.527 -0.000 0.000 0.340 88 F C 0.726 176.535 175.800 0.015 0.000 1.113 88 F CA -0.542 57.491 58.000 0.055 0.000 1.022 88 F CB 1.631 40.697 39.000 0.110 0.000 1.128 88 F HN 0.005 nan 8.300 nan 0.000 0.466 89 E N 3.607 123.841 120.200 0.057 0.000 2.244 89 E HA 0.335 4.685 4.350 -0.000 0.000 0.260 89 E C -1.513 175.080 176.600 -0.011 0.000 0.884 89 E CA -0.685 55.788 56.400 0.121 0.000 0.777 89 E CB 1.670 31.486 29.700 0.193 0.000 1.197 89 E HN 0.320 nan 8.360 nan 0.000 0.416 90 F N 3.256 123.324 119.950 0.197 0.000 2.391 90 F HA 0.312 4.839 4.527 -0.000 0.000 0.359 90 F C 0.017 175.970 175.800 0.255 0.000 1.122 90 F CA -0.721 57.409 58.000 0.216 0.000 1.120 90 F CB 0.543 39.585 39.000 0.070 0.000 1.142 90 F HN 0.191 nan 8.300 nan 0.000 0.483 91 L N 4.026 125.450 121.223 0.334 0.000 2.280 91 L HA 0.594 4.934 4.340 -0.000 0.000 0.287 91 L C 0.750 177.477 176.870 -0.238 0.000 1.023 91 L CA -0.702 54.158 54.840 0.033 0.000 0.819 91 L CB 0.906 42.959 42.059 -0.010 0.000 1.212 91 L HN 0.739 nan 8.230 nan 0.000 0.420 92 G N 2.026 110.527 108.800 -0.498 0.000 2.588 92 G HA2 0.302 4.262 3.960 -0.000 0.000 0.278 92 G HA3 0.302 4.262 3.960 -0.000 0.000 0.278 92 G C -0.661 173.867 174.900 -0.620 0.000 1.307 92 G CA -0.260 44.246 45.100 -0.991 0.000 1.016 92 G HN 0.570 nan 8.290 nan 0.000 0.503 93 N N -1.675 116.695 118.700 -0.551 0.000 2.823 93 N HA 0.257 4.997 4.740 -0.000 0.000 0.251 93 N C -0.442 174.926 175.510 -0.236 0.000 1.392 93 N CA -0.777 52.077 53.050 -0.326 0.000 0.864 93 N CB 1.669 39.995 38.487 -0.269 0.000 1.481 93 N HN 0.245 nan 8.380 nan 0.000 0.508 94 R N 0.232 120.630 120.500 -0.169 0.000 2.817 94 R HA 0.065 4.405 4.340 -0.000 0.000 0.264 94 R C -0.111 176.131 176.300 -0.097 0.000 1.009 94 R CA 0.355 56.384 56.100 -0.118 0.000 1.133 94 R CB -0.431 29.814 30.300 -0.092 0.000 1.013 94 R HN 0.515 nan 8.270 nan 0.000 0.453 95 T N 1.106 115.620 114.554 -0.067 0.000 2.934 95 T HA 0.155 4.505 4.350 -0.000 0.000 0.306 95 T C 1.247 175.919 174.700 -0.047 0.000 1.042 95 T CA 1.341 63.413 62.100 -0.048 0.000 1.145 95 T CB 0.352 69.199 68.868 -0.034 0.000 0.982 95 T HN 0.715 nan 8.240 nan 0.000 0.544 96 G N 2.555 111.332 108.800 -0.039 0.000 2.168 96 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.263 96 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.263 96 G C 0.071 174.937 174.900 -0.056 0.000 0.977 96 G CA -0.071 45.006 45.100 -0.037 0.000 0.659 96 G HN 0.631 nan 8.290 nan 0.000 0.533 97 Q N 0.219 119.974 119.800 -0.076 0.000 2.301 97 Q HA 0.549 4.889 4.340 -0.000 0.000 0.267 97 Q C -2.411 173.511 176.000 -0.130 0.000 1.035 97 Q CA -1.827 53.914 55.803 -0.103 0.000 0.856 97 Q CB 2.297 30.977 28.738 -0.097 0.000 1.337 97 Q HN 0.318 nan 8.270 nan 0.000 0.450 98 P HA 0.185 nan 4.420 nan 0.000 0.284 98 P C -0.804 176.436 177.300 -0.099 0.000 1.253 98 P CA -0.344 62.624 63.100 -0.219 0.000 0.800 98 P CB 0.496 31.827 31.700 -0.614 0.000 0.961 99 Y N 1.400 121.654 120.300 -0.077 0.000 2.550 99 Y HA 0.100 4.650 4.550 -0.000 0.000 0.343 99 Y C 1.187 177.169 175.900 0.138 0.000 1.245 99 Y CA 0.738 58.852 58.100 0.025 0.000 1.462 99 Y CB 0.311 38.798 38.460 0.044 0.000 1.340 99 Y HN 0.209 nan 8.280 nan 0.000 0.604 100 I N 4.042 124.812 120.570 0.333 0.000 2.412 100 I HA 0.160 4.330 4.170 -0.000 0.000 0.296 100 I C -1.103 175.161 176.117 0.245 0.000 0.987 100 I CA -0.963 60.521 61.300 0.307 0.000 1.180 100 I CB 1.510 39.635 38.000 0.208 0.000 1.340 100 I HN 0.293 nan 8.210 nan 0.000 0.455 101 L N 7.083 128.394 121.223 0.147 0.000 2.255 101 L HA 0.360 4.700 4.340 -0.000 0.000 0.289 101 L C -0.324 176.532 176.870 -0.023 0.000 1.046 101 L CA 0.153 54.971 54.840 -0.036 0.000 0.816 101 L CB 0.979 43.006 42.059 -0.052 0.000 1.197 101 L HN 0.599 nan 8.230 nan 0.000 0.427 102 Q N 3.313 123.087 119.800 -0.044 0.000 2.290 102 Q HA 0.566 4.906 4.340 -0.000 0.000 0.259 102 Q C -0.757 175.175 176.000 -0.113 0.000 0.941 102 Q CA -0.538 55.248 55.803 -0.030 0.000 0.912 102 Q CB 1.128 29.896 28.738 0.050 0.000 1.244 102 Q HN 0.799 nan 8.270 nan 0.000 0.441 103 T N 1.104 115.534 114.554 -0.206 0.000 2.950 103 T HA 0.668 5.018 4.350 -0.000 0.000 0.288 103 T C -0.484 174.032 174.700 -0.307 0.000 1.035 103 T CA -0.829 61.049 62.100 -0.369 0.000 1.028 103 T CB 1.651 70.012 68.868 -0.844 0.000 1.109 103 T HN 0.574 nan 8.240 nan 0.000 0.514 104 N N -0.632 117.905 118.700 -0.273 0.000 2.745 104 N HA 0.522 5.262 4.740 -0.000 0.000 0.256 104 N C -2.151 173.259 175.510 -0.167 0.000 1.268 104 N CA -0.568 52.331 53.050 -0.253 0.000 0.887 104 N CB 2.325 40.706 38.487 -0.177 0.000 1.575 104 N HN 0.631 nan 8.380 nan 0.000 0.496 105 V N 2.434 122.150 119.914 -0.330 0.000 2.569 105 V HA 0.558 4.677 4.120 -0.000 0.000 0.301 105 V C -1.113 174.715 176.094 -0.443 0.000 1.044 105 V CA -0.588 61.494 62.300 -0.362 0.000 0.874 105 V CB 1.193 32.618 31.823 -0.664 0.000 1.002 105 V HN 0.498 nan 8.190 nan 0.000 0.424 106 F N 2.562 122.260 119.950 -0.419 0.000 2.443 106 F HA 0.744 5.271 4.527 -0.000 0.000 0.335 106 F C 0.636 176.196 175.800 -0.399 0.000 1.104 106 F CA -0.462 57.297 58.000 -0.401 0.000 1.013 106 F CB 2.305 40.995 39.000 -0.517 0.000 1.136 106 F HN 0.519 nan 8.300 nan 0.000 0.470 107 T N -1.241 113.241 114.554 -0.121 0.000 2.921 107 T HA 0.537 4.887 4.350 -0.000 0.000 0.297 107 T C 0.399 175.088 174.700 -0.018 0.000 1.013 107 T CA -0.582 61.474 62.100 -0.073 0.000 0.990 107 T CB 1.397 70.267 68.868 0.004 0.000 1.023 107 T HN 1.161 nan 8.240 nan 0.000 0.447 108 G N 1.242 110.038 108.800 -0.006 0.000 2.321 108 G HA2 0.128 4.088 3.960 -0.000 0.000 0.287 108 G HA3 0.128 4.088 3.960 -0.000 0.000 0.287 108 G C 1.222 176.145 174.900 0.039 0.000 1.018 108 G CA 0.796 45.913 45.100 0.029 0.000 0.855 108 G HN 2.514 nan 8.290 nan 0.000 0.507 109 G N -1.373 107.437 108.800 0.016 0.000 2.175 109 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.244 109 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.244 109 G C 0.265 175.276 174.900 0.186 0.000 0.982 109 G CA 1.099 46.277 45.100 0.130 0.000 0.641 109 G HN 1.702 nan 8.290 nan 0.000 0.527 110 K N 0.648 121.103 120.400 0.091 0.000 2.307 110 K HA 0.682 5.002 4.320 -0.000 0.000 0.263 110 K C 1.168 177.618 176.600 -0.251 0.000 0.973 110 K CA 0.258 56.544 56.287 -0.002 0.000 0.846 110 K CB 0.974 33.463 32.500 -0.019 0.000 1.100 110 K HN 0.278 nan 8.250 nan 0.000 0.438 111 G N 1.724 110.125 108.800 -0.665 0.000 3.387 111 G HA2 0.127 4.087 3.960 -0.000 0.000 0.195 111 G HA3 0.127 4.087 3.960 -0.000 0.000 0.195 111 G C -0.644 173.835 174.900 -0.701 0.000 1.853 111 G CA -0.021 44.248 45.100 -1.386 0.000 0.879 111 G HN 0.835 nan 8.290 nan 0.000 0.651 112 D N -0.340 119.682 120.400 -0.630 0.000 2.772 112 D HA -0.127 4.513 4.640 -0.000 0.000 0.233 112 D C 0.406 176.491 176.300 -0.360 0.000 1.143 112 D CA 0.659 54.457 54.000 -0.337 0.000 0.700 112 D CB -0.613 40.094 40.800 -0.156 0.000 1.076 112 D HN 0.413 nan 8.370 nan 0.000 0.430 113 R N 0.476 120.591 120.500 -0.641 0.000 2.997 113 R HA 0.178 4.518 4.340 -0.000 0.000 0.358 113 R C -0.160 175.652 176.300 -0.813 0.000 1.191 113 R CA -0.491 54.879 56.100 -1.217 0.000 1.113 113 R CB 0.533 30.095 30.300 -1.230 0.000 1.433 113 R HN 0.074 nan 8.270 nan 0.000 0.584 114 E N 1.869 121.867 120.200 -0.337 0.000 2.414 114 E HA -0.001 4.349 4.350 -0.000 0.000 0.263 114 E C -0.284 176.388 176.600 0.121 0.000 1.000 114 E CA 0.652 57.000 56.400 -0.086 0.000 0.914 114 E CB 0.605 30.305 29.700 0.000 0.000 0.948 114 E HN 0.137 nan 8.360 nan 0.000 0.444 115 Q N 2.357 122.177 119.800 0.035 0.000 2.375 115 Q HA 0.569 4.909 4.340 -0.000 0.000 0.271 115 Q C -0.619 175.418 176.000 0.061 0.000 1.074 115 Q CA -0.853 54.995 55.803 0.076 0.000 0.808 115 Q CB 2.496 31.221 28.738 -0.021 0.000 1.327 115 Q HN 0.308 nan 8.270 nan 0.000 0.441 116 R N 1.804 122.368 120.500 0.107 0.000 2.561 116 R HA 0.621 4.961 4.340 -0.000 0.000 0.297 116 R C -0.711 175.601 176.300 0.020 0.000 0.969 116 R CA -0.487 55.653 56.100 0.066 0.000 0.879 116 R CB 1.556 31.910 30.300 0.090 0.000 1.178 116 R HN 0.637 nan 8.270 nan 0.000 0.445 117 I N -1.774 118.819 120.570 0.039 0.000 2.892 117 I HA 0.544 4.714 4.170 -0.000 0.000 0.306 117 I C -1.056 175.154 176.117 0.156 0.000 1.078 117 I CA -1.202 60.141 61.300 0.073 0.000 1.032 117 I CB 1.511 39.613 38.000 0.170 0.000 1.229 117 I HN 0.282 nan 8.210 nan 0.000 0.435 118 Y N 3.136 123.541 120.300 0.174 0.000 2.354 118 Y HA 0.644 5.194 4.550 -0.000 0.000 0.322 118 Y C 0.170 176.146 175.900 0.128 0.000 1.253 118 Y CA -1.189 57.004 58.100 0.155 0.000 1.272 118 Y CB 1.010 39.584 38.460 0.190 0.000 1.255 118 Y HN 0.418 nan 8.280 nan 0.000 0.500 119 L N 0.465 121.707 121.223 0.032 0.000 2.358 119 L HA 0.274 4.614 4.340 -0.000 0.000 0.268 119 L C -0.187 176.444 176.870 -0.399 0.000 1.032 119 L CA -0.765 53.724 54.840 -0.586 0.000 0.805 119 L CB 1.107 42.422 42.059 -1.240 0.000 1.253 119 L HN 0.846 nan 8.230 nan 0.000 0.452 120 W N 1.072 122.086 121.300 -0.478 0.000 3.086 120 W HA 0.512 5.172 4.660 -0.000 0.000 0.436 120 W C -0.647 175.927 176.519 0.093 0.000 0.939 120 W CA -0.932 56.335 57.345 -0.131 0.000 2.108 120 W CB -0.496 28.826 29.460 -0.229 0.000 1.093 120 W HN 0.211 nan 8.180 nan 0.000 0.783 121 F N -2.016 117.866 119.950 -0.113 0.000 2.770 121 F HA 0.340 4.867 4.527 -0.000 0.000 0.313 121 F C -1.069 174.703 175.800 -0.047 0.000 1.154 121 F CA -2.016 55.945 58.000 -0.064 0.000 0.923 121 F CB 0.700 39.602 39.000 -0.163 0.000 1.301 121 F HN -0.251 nan 8.300 nan 0.000 0.449 122 D N 3.352 123.897 120.400 0.242 0.000 2.352 122 D HA 0.317 4.957 4.640 -0.000 0.000 0.245 122 D C -1.583 174.878 176.300 0.268 0.000 1.224 122 D CA -2.442 51.642 54.000 0.139 0.000 0.879 122 D CB 1.375 42.239 40.800 0.106 0.000 1.057 122 D HN 0.361 nan 8.370 nan 0.000 0.491 123 P HA -0.083 nan 4.420 nan 0.000 0.230 123 P C 0.988 178.232 177.300 -0.093 0.000 1.158 123 P CA 0.755 63.964 63.100 0.182 0.000 0.769 123 P CB 0.033 31.669 31.700 -0.106 0.000 0.807 124 T N -4.131 110.361 114.554 -0.104 0.000 3.081 124 T HA 0.101 4.451 4.350 -0.000 0.000 0.255 124 T C 1.815 176.419 174.700 -0.160 0.000 1.113 124 T CA 0.363 62.370 62.100 -0.154 0.000 1.082 124 T CB -0.228 68.607 68.868 -0.055 0.000 0.939 124 T HN 0.075 nan 8.240 nan 0.000 0.506 125 K N 0.326 120.666 120.400 -0.101 0.000 2.202 125 K HA 0.134 4.454 4.320 -0.000 0.000 0.201 125 K C 0.176 176.668 176.600 -0.180 0.000 1.051 125 K CA 0.615 56.841 56.287 -0.101 0.000 0.977 125 K CB 0.425 32.914 32.500 -0.019 0.000 0.792 125 K HN 0.286 nan 8.250 nan 0.000 0.469 126 E N -0.573 119.470 120.200 -0.261 0.000 2.416 126 E HA 0.188 4.538 4.350 -0.000 0.000 0.273 126 E C -1.073 175.165 176.600 -0.603 0.000 0.935 126 E CA -0.796 55.373 56.400 -0.384 0.000 0.784 126 E CB 0.894 30.354 29.700 -0.399 0.000 1.301 126 E HN -0.053 nan 8.360 nan 0.000 0.454 127 F N 1.607 121.263 119.950 -0.490 0.000 2.495 127 F HA 0.141 4.667 4.527 -0.000 0.000 0.365 127 F C 1.074 176.408 175.800 -0.776 0.000 1.090 127 F CA 0.604 58.290 58.000 -0.523 0.000 1.235 127 F CB 0.454 39.190 39.000 -0.440 0.000 1.119 127 F HN 0.102 nan 8.300 nan 0.000 0.562 128 H N 1.932 120.832 119.070 -0.284 0.000 2.797 128 H HA 0.280 4.836 4.556 -0.000 0.000 0.372 128 H C -1.133 173.837 175.328 -0.596 0.000 1.168 128 H CA -0.955 54.797 56.048 -0.494 0.000 1.163 128 H CB 1.487 30.816 29.762 -0.722 0.000 1.778 128 H HN 0.437 nan 8.280 nan 0.000 0.551 129 Y N 0.842 120.962 120.300 -0.300 0.000 2.319 129 Y HA 0.162 4.712 4.550 -0.000 0.000 0.328 129 Y C -0.322 175.287 175.900 -0.486 0.000 1.133 129 Y CA 0.088 58.038 58.100 -0.250 0.000 1.265 129 Y CB 0.498 38.909 38.460 -0.083 0.000 1.218 129 Y HN 0.358 nan 8.280 nan 0.000 0.508 130 Y N 0.962 121.368 120.300 0.176 0.000 2.350 130 Y HA 0.576 5.126 4.550 -0.000 0.000 0.338 130 Y C -0.181 175.888 175.900 0.282 0.000 0.961 130 Y CA -0.736 57.424 58.100 0.100 0.000 1.100 130 Y CB 1.937 40.281 38.460 -0.194 0.000 1.179 130 Y HN 0.454 nan 8.280 nan 0.000 0.454 131 S N 1.698 117.738 115.700 0.568 0.000 2.569 131 S HA 0.775 5.245 4.470 -0.000 0.000 0.280 131 S C -1.277 173.736 174.600 0.688 0.000 1.111 131 S CA -0.874 57.699 58.200 0.621 0.000 0.887 131 S CB 2.172 65.691 63.200 0.531 0.000 1.095 131 S HN 0.271 nan 8.310 nan 0.000 0.476 132 V N 2.444 122.703 119.914 0.575 0.000 2.531 132 V HA 0.519 4.639 4.120 -0.000 0.000 0.301 132 V C -1.068 175.315 176.094 0.481 0.000 1.034 132 V CA -0.660 61.865 62.300 0.375 0.000 0.865 132 V CB 1.555 33.479 31.823 0.168 0.000 0.995 132 V HN 0.722 nan 8.190 nan 0.000 0.424 133 L N 5.386 126.830 121.223 0.368 0.000 2.272 133 L HA 0.666 5.006 4.340 -0.000 0.000 0.289 133 L C -1.388 175.683 176.870 0.335 0.000 1.032 133 L CA -0.073 54.943 54.840 0.293 0.000 0.810 133 L CB 1.126 43.316 42.059 0.218 0.000 1.205 133 L HN 0.791 nan 8.230 nan 0.000 0.422 134 W N 7.634 128.976 121.300 0.070 0.000 2.463 134 W HA 0.482 5.142 4.660 -0.000 0.000 0.316 134 W C -1.053 175.544 176.519 0.130 0.000 1.004 134 W CA -1.010 56.430 57.345 0.158 0.000 1.309 134 W CB 0.918 30.484 29.460 0.177 0.000 1.288 134 W HN 0.721 nan 8.180 nan 0.000 0.423 135 N N 3.633 122.479 118.700 0.245 0.000 3.167 135 N HA 0.324 5.064 4.740 -0.000 0.000 0.323 135 N C 1.135 176.489 175.510 -0.258 0.000 1.478 135 N CA -0.420 52.482 53.050 -0.246 0.000 0.753 135 N CB 0.222 38.694 38.487 -0.025 0.000 1.721 135 N HN 0.388 nan 8.380 nan 0.000 0.618 136 M N -2.150 116.939 119.600 -0.852 0.000 2.446 136 M HA 0.039 4.519 4.480 -0.000 0.000 0.263 136 M C 0.218 176.328 176.300 -0.318 0.000 1.066 136 M CA 1.312 56.311 55.300 -0.501 0.000 1.087 136 M CB -0.539 31.659 32.600 -0.669 0.000 1.406 136 M HN 0.447 nan 8.290 nan 0.000 0.459 137 Y N 1.519 121.829 120.300 0.017 0.000 2.389 137 Y HA 0.408 4.958 4.550 -0.000 0.000 0.292 137 Y C 1.102 176.997 175.900 -0.008 0.000 1.117 137 Y CA 0.192 58.280 58.100 -0.020 0.000 1.195 137 Y CB 0.148 38.646 38.460 0.063 0.000 1.076 137 Y HN 0.394 nan 8.280 nan 0.000 0.548 138 M N -1.647 118.218 119.600 0.442 0.000 2.790 138 M HA 0.496 4.976 4.480 -0.000 0.000 0.272 138 M C -2.123 174.642 176.300 0.775 0.000 1.168 138 M CA -0.766 54.892 55.300 0.598 0.000 0.829 138 M CB 2.208 35.058 32.600 0.418 0.000 1.675 138 M HN -0.204 nan 8.290 nan 0.000 0.505 139 I N 1.956 122.956 120.570 0.716 0.000 2.406 139 I HA 0.631 4.801 4.170 -0.000 0.000 0.290 139 I C -1.054 175.304 176.117 0.401 0.000 0.999 139 I CA -1.089 60.489 61.300 0.463 0.000 1.124 139 I CB 2.177 40.326 38.000 0.249 0.000 1.289 139 I HN 0.462 nan 8.210 nan 0.000 0.441 140 V N 6.495 126.594 119.914 0.309 0.000 2.448 140 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 140 V C -0.551 175.719 176.094 0.294 0.000 1.025 140 V CA -0.621 61.886 62.300 0.344 0.000 0.859 140 V CB 1.422 33.426 31.823 0.303 0.000 0.988 140 V HN 0.333 nan 8.190 nan 0.000 0.431 141 F N 5.235 125.327 119.950 0.237 0.000 2.408 141 F HA 0.716 5.243 4.527 -0.000 0.000 0.344 141 F C -0.068 175.968 175.800 0.393 0.000 1.112 141 F CA -0.708 57.462 58.000 0.284 0.000 1.096 141 F CB 1.222 40.244 39.000 0.038 0.000 1.129 141 F HN 0.200 nan 8.300 nan 0.000 0.486 142 L N 3.553 125.194 121.223 0.696 0.000 2.386 142 L HA 0.697 5.037 4.340 -0.000 0.000 0.271 142 L C -0.923 176.301 176.870 0.589 0.000 0.993 142 L CA -0.742 54.428 54.840 0.551 0.000 0.819 142 L CB 2.186 44.501 42.059 0.425 0.000 1.294 142 L HN 0.241 nan 8.230 nan 0.000 0.414 143 V N 2.664 122.883 119.914 0.509 0.000 2.378 143 V HA 0.369 4.489 4.120 -0.000 0.000 0.288 143 V C -0.040 176.233 176.094 0.299 0.000 1.016 143 V CA -0.492 62.027 62.300 0.366 0.000 0.840 143 V CB 0.938 33.034 31.823 0.455 0.000 0.994 143 V HN 0.902 nan 8.190 nan 0.000 0.431 144 D N 3.968 124.444 120.400 0.126 0.000 3.899 144 D HA -0.262 4.378 4.640 -0.000 0.000 0.146 144 D C 0.849 177.251 176.300 0.171 0.000 0.820 144 D CA 2.149 56.243 54.000 0.155 0.000 1.056 144 D CB -0.371 40.507 40.800 0.130 0.000 0.474 144 D HN 0.901 nan 8.370 nan 0.000 0.457 145 D N 0.836 121.330 120.400 0.157 0.000 2.368 145 D HA 0.177 4.817 4.640 -0.000 0.000 0.218 145 D C 0.194 176.563 176.300 0.115 0.000 1.112 145 D CA -0.042 54.032 54.000 0.122 0.000 0.834 145 D CB -0.033 40.814 40.800 0.078 0.000 0.953 145 D HN 0.147 nan 8.370 nan 0.000 0.505 146 V N 1.730 121.760 119.914 0.192 0.000 2.370 146 V HA 0.331 4.451 4.120 -0.000 0.000 0.279 146 V C -2.349 173.879 176.094 0.224 0.000 1.029 146 V CA -1.742 60.643 62.300 0.142 0.000 0.870 146 V CB 1.550 33.445 31.823 0.120 0.000 0.984 146 V HN -0.061 nan 8.190 nan 0.000 0.451 147 P HA 0.284 nan 4.420 nan 0.000 0.276 147 P C 0.632 178.063 177.300 0.218 0.000 1.253 147 P CA -0.091 63.125 63.100 0.194 0.000 0.766 147 P CB 0.583 32.339 31.700 0.093 0.000 0.845 148 I N 0.926 121.677 120.570 0.303 0.000 4.070 148 I HA 0.419 4.589 4.170 -0.000 0.000 0.328 148 I C 0.577 176.790 176.117 0.159 0.000 1.298 148 I CA 0.153 61.609 61.300 0.261 0.000 1.173 148 I CB 0.328 38.533 38.000 0.341 0.000 1.051 148 I HN 0.140 nan 8.210 nan 0.000 0.409 149 R N 0.632 121.248 120.500 0.194 0.000 2.664 149 R HA 0.648 4.988 4.340 -0.000 0.000 0.260 149 R C -2.246 174.251 176.300 0.328 0.000 1.062 149 R CA -0.556 55.635 56.100 0.151 0.000 0.902 149 R CB 2.421 32.621 30.300 -0.166 0.000 1.258 149 R HN -0.024 nan 8.270 nan 0.000 0.465 150 V N 3.813 123.915 119.914 0.313 0.000 2.638 150 V HA 0.541 4.661 4.120 -0.000 0.000 0.306 150 V C -1.252 175.100 176.094 0.430 0.000 1.052 150 V CA -0.660 61.866 62.300 0.377 0.000 0.885 150 V CB 1.811 33.810 31.823 0.293 0.000 0.999 150 V HN 0.659 nan 8.190 nan 0.000 0.424 151 F N 5.220 125.387 119.950 0.362 0.000 2.434 151 F HA 0.560 5.087 4.527 -0.000 0.000 0.355 151 F C 0.256 176.325 175.800 0.447 0.000 1.115 151 F CA -0.517 57.699 58.000 0.360 0.000 1.010 151 F CB 0.862 40.074 39.000 0.353 0.000 1.234 151 F HN 0.306 nan 8.300 nan 0.000 0.439 152 K N 3.222 123.641 120.400 0.031 0.000 2.118 152 K HA 0.130 4.450 4.320 -0.000 0.000 0.264 152 K C -0.285 176.261 176.600 -0.090 0.000 1.000 152 K CA -0.680 55.647 56.287 0.067 0.000 0.929 152 K CB 0.945 33.450 32.500 0.008 0.000 1.021 152 K HN 0.534 nan 8.250 nan 0.000 0.463 153 N N 1.700 120.171 118.700 -0.382 0.000 2.400 153 N HA -0.031 4.709 4.740 -0.000 0.000 0.267 153 N C -0.772 174.577 175.510 -0.270 0.000 1.208 153 N CA -0.053 52.550 53.050 -0.745 0.000 0.951 153 N CB -0.312 37.560 38.487 -1.024 0.000 1.227 153 N HN 0.331 nan 8.380 nan 0.000 0.488 154 C N 4.552 123.764 119.300 -0.148 0.000 2.429 154 C HA 0.292 4.752 4.460 -0.000 0.000 0.310 154 C C 1.706 176.671 174.990 -0.040 0.000 1.446 154 C CA -0.835 58.131 59.018 -0.086 0.000 1.747 154 C CB -0.791 26.897 27.740 -0.086 0.000 2.865 154 C HN 0.664 nan 8.230 nan 0.000 0.554 155 K N 1.809 122.173 120.400 -0.061 0.000 2.147 155 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 155 K C 1.848 178.426 176.600 -0.037 0.000 1.049 155 K CA 1.606 57.868 56.287 -0.041 0.000 0.936 155 K CB -0.047 32.386 32.500 -0.111 0.000 0.722 155 K HN 0.743 nan 8.250 nan 0.000 0.446 156 D N 1.139 121.512 120.400 -0.046 0.000 2.221 156 D HA -0.199 4.441 4.640 -0.000 0.000 0.204 156 D C 1.376 177.667 176.300 -0.016 0.000 0.982 156 D CA 0.986 54.969 54.000 -0.030 0.000 0.857 156 D CB -0.196 40.587 40.800 -0.028 0.000 0.934 156 D HN 0.245 nan 8.370 nan 0.000 0.475 157 L N -0.474 120.741 121.223 -0.013 0.000 2.685 157 L HA 0.344 4.684 4.340 -0.000 0.000 0.233 157 L C 1.627 178.504 176.870 0.012 0.000 1.173 157 L CA 0.236 55.075 54.840 -0.002 0.000 0.961 157 L CB 0.099 42.154 42.059 -0.006 0.000 1.217 157 L HN 0.229 nan 8.230 nan 0.000 0.478 158 G N 0.124 108.933 108.800 0.015 0.000 2.179 158 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 158 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 158 G C 0.245 175.178 174.900 0.055 0.000 0.977 158 G CA 0.080 45.198 45.100 0.030 0.000 0.641 158 G HN 0.145 nan 8.290 nan 0.000 0.533 159 V N 1.670 121.623 119.914 0.065 0.000 2.498 159 V HA 0.375 4.495 4.120 -0.000 0.000 0.279 159 V C 0.997 177.192 176.094 0.169 0.000 1.048 159 V CA -0.600 61.770 62.300 0.116 0.000 0.967 159 V CB 1.512 33.396 31.823 0.102 0.000 0.988 159 V HN 0.311 nan 8.190 nan 0.000 0.473 160 K N 3.201 123.728 120.400 0.211 0.000 2.219 160 K HA 0.449 4.769 4.320 -0.000 0.000 0.258 160 K C -0.892 175.977 176.600 0.450 0.000 1.008 160 K CA -0.037 56.403 56.287 0.255 0.000 0.928 160 K CB 0.745 33.355 32.500 0.184 0.000 0.983 160 K HN 0.538 nan 8.250 nan 0.000 0.484 161 F N 1.626 121.738 119.950 0.269 0.000 2.608 161 F HA 0.283 4.810 4.527 -0.000 0.000 0.309 161 F C -2.531 173.491 175.800 0.370 0.000 1.103 161 F CA -2.514 55.724 58.000 0.397 0.000 0.954 161 F CB 1.843 41.086 39.000 0.404 0.000 1.267 161 F HN 0.275 nan 8.300 nan 0.000 0.444 162 P HA 0.145 nan 4.420 nan 0.000 0.268 162 P C -0.494 177.097 177.300 0.485 0.000 1.282 162 P CA 0.701 63.790 63.100 -0.018 0.000 0.880 162 P CB -0.032 31.408 31.700 -0.434 0.000 0.971 163 F N 3.534 123.693 119.950 0.349 0.000 2.699 163 F HA 0.128 4.655 4.527 -0.000 0.000 0.295 163 F C 0.691 176.603 175.800 0.187 0.000 1.052 163 F CA 0.198 58.462 58.000 0.439 0.000 1.239 163 F CB 0.469 39.756 39.000 0.478 0.000 1.018 163 F HN 0.169 nan 8.300 nan 0.000 0.627 164 N N -0.340 118.472 118.700 0.186 0.000 2.307 164 N HA 0.157 4.897 4.740 -0.000 0.000 0.248 164 N C -1.164 174.375 175.510 0.047 0.000 1.322 164 N CA -0.199 52.878 53.050 0.044 0.000 0.861 164 N CB -0.212 38.367 38.487 0.154 0.000 1.303 164 N HN 0.190 nan 8.380 nan 0.000 0.498 165 Q N 0.936 120.777 119.800 0.068 0.000 2.363 165 Q HA 0.438 4.778 4.340 -0.000 0.000 0.265 165 Q C -2.723 173.324 176.000 0.077 0.000 1.032 165 Q CA -1.847 53.994 55.803 0.062 0.000 0.746 165 Q CB 2.175 30.952 28.738 0.065 0.000 1.237 165 Q HN 0.122 nan 8.270 nan 0.000 0.475 166 P HA -0.040 nan 4.420 nan 0.000 0.265 166 P C -0.724 176.622 177.300 0.076 0.000 1.187 166 P CA 0.752 63.877 63.100 0.042 0.000 0.766 166 P CB 0.588 32.269 31.700 -0.032 0.000 0.820 167 M N 2.101 121.779 119.600 0.130 0.000 2.535 167 M HA 0.374 4.854 4.480 -0.000 0.000 0.314 167 M C 0.268 176.595 176.300 0.045 0.000 1.153 167 M CA -0.786 54.546 55.300 0.054 0.000 0.924 167 M CB 2.388 34.940 32.600 -0.081 0.000 1.710 167 M HN 0.160 nan 8.290 nan 0.000 0.451 168 K N 1.423 121.829 120.400 0.009 0.000 2.106 168 K HA 0.675 4.994 4.320 -0.000 0.000 0.246 168 K C -1.100 175.362 176.600 -0.231 0.000 0.987 168 K CA -0.720 55.488 56.287 -0.133 0.000 0.904 168 K CB 1.494 33.785 32.500 -0.347 0.000 1.071 168 K HN 0.436 nan 8.250 nan 0.000 0.453 169 I N 1.727 122.141 120.570 -0.260 0.000 2.359 169 I HA 0.248 4.418 4.170 -0.000 0.000 0.294 169 I C -0.846 175.080 176.117 -0.318 0.000 0.987 169 I CA -0.387 60.822 61.300 -0.152 0.000 1.225 169 I CB 0.535 38.638 38.000 0.170 0.000 1.366 169 I HN 0.372 nan 8.210 nan 0.000 0.466 170 Y N 3.153 123.261 120.300 -0.320 0.000 2.536 170 Y HA 0.722 5.272 4.550 -0.000 0.000 0.347 170 Y C 0.181 175.800 175.900 -0.468 0.000 1.000 170 Y CA -0.725 57.070 58.100 -0.509 0.000 1.051 170 Y CB 2.352 40.167 38.460 -1.073 0.000 1.259 170 Y HN 0.495 nan 8.280 nan 0.000 0.468 171 S N 1.074 116.524 115.700 -0.418 0.000 2.541 171 S HA 0.860 5.330 4.470 -0.000 0.000 0.271 171 S C -1.433 173.052 174.600 -0.192 0.000 1.133 171 S CA -0.471 57.556 58.200 -0.289 0.000 0.876 171 S CB 1.091 63.989 63.200 -0.503 0.000 1.105 171 S HN 0.841 nan 8.310 nan 0.000 0.470 172 S N 2.270 118.074 115.700 0.174 0.000 2.587 172 S HA 0.757 5.227 4.470 -0.000 0.000 0.269 172 S C -2.016 172.815 174.600 0.385 0.000 1.154 172 S CA -0.814 57.562 58.200 0.295 0.000 0.824 172 S CB 1.353 64.759 63.200 0.343 0.000 1.118 172 S HN 0.885 nan 8.310 nan 0.000 0.462 173 L N 1.768 123.245 121.223 0.424 0.000 2.406 173 L HA 0.820 5.160 4.340 -0.000 0.000 0.272 173 L C -1.533 175.591 176.870 0.423 0.000 0.980 173 L CA -0.013 55.053 54.840 0.376 0.000 0.831 173 L CB 1.277 43.532 42.059 0.327 0.000 1.253 173 L HN 0.917 nan 8.230 nan 0.000 0.406 174 W N 4.413 125.806 121.300 0.155 0.000 3.075 174 W HA 0.307 4.967 4.660 -0.000 0.000 0.334 174 W C -0.968 175.590 176.519 0.064 0.000 1.243 174 W CA -0.729 56.696 57.345 0.135 0.000 1.170 174 W CB 2.043 31.569 29.460 0.109 0.000 1.452 174 W HN 0.605 nan 8.180 nan 0.000 0.572 175 N N 1.562 120.347 118.700 0.141 0.000 2.529 175 N HA 0.431 5.171 4.740 -0.000 0.000 0.278 175 N C -0.908 174.690 175.510 0.146 0.000 1.146 175 N CA 0.458 53.567 53.050 0.099 0.000 0.980 175 N CB 1.544 40.184 38.487 0.255 0.000 1.124 175 N HN 0.406 nan 8.380 nan 0.000 0.458 176 A N 3.129 125.887 122.820 -0.104 0.000 3.410 176 A HA 0.186 4.506 4.320 -0.000 0.000 0.276 176 A C 0.243 177.599 177.584 -0.380 0.000 0.995 176 A CA -0.561 51.330 52.037 -0.244 0.000 0.934 176 A CB 0.223 18.882 19.000 -0.568 0.000 1.191 176 A HN 0.740 nan 8.150 nan 0.000 0.511 177 D N 1.328 121.634 120.400 -0.157 0.000 2.172 177 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 177 D C 1.581 177.827 176.300 -0.090 0.000 0.999 177 D CA 2.143 56.069 54.000 -0.123 0.000 0.856 177 D CB 0.213 41.010 40.800 -0.005 0.000 0.934 177 D HN 0.717 nan 8.370 nan 0.000 0.453 178 D N -0.838 119.556 120.400 -0.011 0.000 2.263 178 D HA -0.151 4.489 4.640 -0.000 0.000 0.208 178 D C 1.765 178.170 176.300 0.174 0.000 0.971 178 D CA 0.868 54.928 54.000 0.100 0.000 0.867 178 D CB -0.525 40.391 40.800 0.194 0.000 0.929 178 D HN 0.643 nan 8.370 nan 0.000 0.492 179 W N -1.218 120.069 121.300 -0.022 0.000 1.868 179 W HA 0.553 5.213 4.660 -0.000 0.000 0.203 179 W C 1.214 177.706 176.519 -0.044 0.000 0.857 179 W CA 0.177 57.500 57.345 -0.036 0.000 0.992 179 W CB -0.176 29.261 29.460 -0.038 0.000 0.847 179 W HN 0.001 nan 8.180 nan 0.000 0.579 180 A N 2.387 124.808 122.820 -0.666 0.000 1.877 180 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 180 A C 1.040 178.468 177.584 -0.260 0.000 1.186 180 A CA 2.078 53.707 52.037 -0.680 0.000 0.620 180 A CB -1.088 17.437 19.000 -0.792 0.000 0.822 180 A HN 0.107 nan 8.150 nan 0.000 0.443 181 T N 0.029 114.450 114.554 -0.223 0.000 2.770 181 T HA 0.515 4.865 4.350 -0.000 0.000 0.283 181 T C -0.162 174.487 174.700 -0.085 0.000 0.988 181 T CA -0.510 61.497 62.100 -0.156 0.000 0.957 181 T CB 0.970 69.714 68.868 -0.206 0.000 0.930 181 T HN 0.411 nan 8.240 nan 0.000 0.443 182 R N 2.048 122.523 120.500 -0.042 0.000 3.333 182 R HA -0.225 4.115 4.340 -0.000 0.000 0.256 182 R C 1.196 177.495 176.300 -0.002 0.000 1.010 182 R CA 0.615 56.706 56.100 -0.015 0.000 0.680 182 R CB -2.046 28.239 30.300 -0.024 0.000 1.102 182 R HN 1.265 nan 8.270 nan 0.000 0.440 183 G N -1.889 106.924 108.800 0.022 0.000 2.155 183 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.257 183 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.257 183 G C 0.835 175.770 174.900 0.059 0.000 0.983 183 G CA 0.895 46.026 45.100 0.051 0.000 0.676 183 G HN 1.513 nan 8.290 nan 0.000 0.528 184 G N -1.593 107.218 108.800 0.017 0.000 2.168 184 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.197 184 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.197 184 G C 1.099 175.988 174.900 -0.019 0.000 0.997 184 G CA 0.701 45.801 45.100 0.000 0.000 0.658 184 G HN 1.084 nan 8.290 nan 0.000 0.513 185 L N 0.105 121.314 121.223 -0.024 0.000 2.131 185 L HA 0.197 4.537 4.340 -0.000 0.000 0.206 185 L C 0.956 177.798 176.870 -0.046 0.000 1.087 185 L CA 0.764 55.588 54.840 -0.027 0.000 0.767 185 L CB -0.108 41.939 42.059 -0.020 0.000 0.917 185 L HN 0.146 nan 8.230 nan 0.000 0.441 186 E N 2.015 122.173 120.200 -0.071 0.000 2.089 186 E HA 0.197 4.547 4.350 -0.000 0.000 0.284 186 E C -0.506 176.014 176.600 -0.133 0.000 1.023 186 E CA -0.110 56.231 56.400 -0.098 0.000 0.819 186 E CB 1.036 30.668 29.700 -0.114 0.000 1.076 186 E HN 0.051 nan 8.360 nan 0.000 0.396 187 K N 1.424 121.751 120.400 -0.121 0.000 2.090 187 K HA 0.330 4.650 4.320 -0.000 0.000 0.249 187 K C 0.273 176.735 176.600 -0.231 0.000 0.995 187 K CA -0.592 55.610 56.287 -0.142 0.000 0.914 187 K CB 0.753 33.210 32.500 -0.071 0.000 1.057 187 K HN 0.242 nan 8.250 nan 0.000 0.462 188 T N 1.526 115.875 114.554 -0.342 0.000 2.901 188 T HA -0.023 4.327 4.350 -0.000 0.000 0.301 188 T C -0.009 174.368 174.700 -0.539 0.000 1.012 188 T CA 0.010 61.739 62.100 -0.619 0.000 1.135 188 T CB 0.268 68.469 68.868 -1.112 0.000 0.936 188 T HN 0.298 nan 8.240 nan 0.000 0.539 189 D N 2.091 122.270 120.400 -0.368 0.000 2.441 189 D HA 0.145 4.785 4.640 -0.000 0.000 0.221 189 D C 0.165 176.399 176.300 -0.110 0.000 1.156 189 D CA -0.729 53.169 54.000 -0.169 0.000 0.896 189 D CB 0.209 40.969 40.800 -0.066 0.000 1.028 189 D HN 0.616 nan 8.370 nan 0.000 0.509 190 W N 1.878 123.240 121.300 0.103 0.000 2.525 190 W HA -0.127 4.533 4.660 -0.000 0.000 0.259 190 W C 2.417 178.927 176.519 -0.014 0.000 1.253 190 W CA 0.554 57.948 57.345 0.081 0.000 1.262 190 W CB -0.071 29.398 29.460 0.015 0.000 1.122 190 W HN 0.436 nan 8.180 nan 0.000 0.607 191 S N -0.161 115.627 115.700 0.146 0.000 2.507 191 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 191 S C 1.370 175.947 174.600 -0.039 0.000 0.988 191 S CA 0.674 58.903 58.200 0.049 0.000 0.944 191 S CB -0.198 63.022 63.200 0.033 0.000 0.762 191 S HN 0.137 nan 8.310 nan 0.000 0.526 192 K N 1.496 121.838 120.400 -0.098 0.000 2.410 192 K HA 0.466 4.786 4.320 -0.000 0.000 0.200 192 K C 0.525 176.727 176.600 -0.664 0.000 1.023 192 K CA 0.171 56.312 56.287 -0.244 0.000 1.149 192 K CB 0.211 32.645 32.500 -0.110 0.000 0.859 192 K HN 0.482 nan 8.250 nan 0.000 0.514 193 A N 3.220 125.680 122.820 -0.600 0.000 2.304 193 A HA 0.452 4.772 4.320 -0.000 0.000 0.271 193 A C -2.085 175.291 177.584 -0.346 0.000 1.091 193 A CA -1.075 50.530 52.037 -0.719 0.000 0.812 193 A CB -0.194 18.717 19.000 -0.148 0.000 1.056 193 A HN -0.002 nan 8.150 nan 0.000 0.489 194 P HA 0.395 nan 4.420 nan 0.000 0.279 194 P C -1.226 175.809 177.300 -0.441 0.000 1.239 194 P CA -0.059 62.886 63.100 -0.258 0.000 0.789 194 P CB 0.369 32.014 31.700 -0.093 0.000 0.933 195 F N 2.112 122.049 119.950 -0.022 0.000 2.420 195 F HA 0.374 4.901 4.527 -0.000 0.000 0.352 195 F C 0.886 176.635 175.800 -0.085 0.000 1.108 195 F CA -0.300 57.664 58.000 -0.059 0.000 1.162 195 F CB 0.427 39.402 39.000 -0.042 0.000 1.118 195 F HN 0.069 nan 8.300 nan 0.000 0.510 196 I N 3.418 123.990 120.570 0.003 0.000 2.389 196 I HA 0.564 4.734 4.170 -0.000 0.000 0.288 196 I C -0.359 175.759 176.117 0.000 0.000 0.999 196 I CA -0.700 60.546 61.300 -0.090 0.000 1.129 196 I CB 1.512 39.347 38.000 -0.274 0.000 1.288 196 I HN 0.679 nan 8.210 nan 0.000 0.444 197 A N 4.719 127.588 122.820 0.082 0.000 2.317 197 A HA 0.850 5.170 4.320 -0.000 0.000 0.327 197 A C -0.438 177.195 177.584 0.081 0.000 1.178 197 A CA -0.410 51.634 52.037 0.011 0.000 0.817 197 A CB 1.052 20.094 19.000 0.070 0.000 1.189 197 A HN 0.619 nan 8.150 nan 0.000 0.489 198 S N 0.407 116.031 115.700 -0.127 0.000 2.532 198 S HA 0.789 5.259 4.470 -0.000 0.000 0.301 198 S C -1.400 173.206 174.600 0.009 0.000 1.083 198 S CA -0.279 57.964 58.200 0.071 0.000 1.025 198 S CB 0.896 64.100 63.200 0.006 0.000 1.056 198 S HN 0.529 nan 8.310 nan 0.000 0.494 199 Y N 0.379 120.828 120.300 0.249 0.000 2.524 199 Y HA 0.673 5.223 4.550 -0.000 0.000 0.347 199 Y C 0.400 176.236 175.900 -0.107 0.000 1.005 199 Y CA -0.934 57.234 58.100 0.113 0.000 1.025 199 Y CB 1.795 40.343 38.460 0.147 0.000 1.275 199 Y HN 0.522 nan 8.280 nan 0.000 0.460 200 R N -0.238 120.022 120.500 -0.400 0.000 2.831 200 R HA 0.656 4.996 4.340 -0.000 0.000 0.266 200 R C -0.020 175.678 176.300 -1.005 0.000 1.051 200 R CA -0.278 55.373 56.100 -0.747 0.000 0.943 200 R CB 2.021 31.896 30.300 -0.710 0.000 1.228 200 R HN 0.791 nan 8.270 nan 0.000 0.467 201 S N -0.351 114.959 115.700 -0.649 0.000 1.480 201 S HA -0.263 4.207 4.470 -0.000 0.000 0.244 201 S C 0.086 174.681 174.600 -0.009 0.000 0.702 201 S CA 1.762 59.823 58.200 -0.231 0.000 1.288 201 S CB -1.027 62.111 63.200 -0.103 0.000 1.411 201 S HN 0.703 nan 8.310 nan 0.000 0.505 202 F N 0.735 120.816 119.950 0.219 0.000 3.043 202 F HA -0.165 4.361 4.527 -0.000 0.000 0.290 202 F C 0.413 176.440 175.800 0.380 0.000 0.844 202 F CA 1.019 59.223 58.000 0.340 0.000 1.184 202 F CB -2.323 36.863 39.000 0.310 0.000 1.246 202 F HN 0.727 nan 8.300 nan 0.000 0.536 203 H N 2.181 121.426 119.070 0.292 0.000 2.819 203 H HA 0.568 5.124 4.556 -0.000 0.000 0.303 203 H C -0.023 175.391 175.328 0.143 0.000 1.058 203 H CA 0.058 56.213 56.048 0.178 0.000 1.471 203 H CB 0.432 30.245 29.762 0.086 0.000 1.480 203 H HN 0.319 nan 8.280 nan 0.000 0.517 204 I N 5.281 125.632 120.570 -0.366 0.000 2.439 204 I HA 0.052 4.222 4.170 -0.000 0.000 0.285 204 I C -0.670 175.057 176.117 -0.651 0.000 1.021 204 I CA -0.567 60.435 61.300 -0.497 0.000 1.091 204 I CB 1.755 39.549 38.000 -0.344 0.000 1.242 204 I HN 0.536 nan 8.210 nan 0.000 0.439 205 D N 5.518 125.468 120.400 -0.750 0.000 2.408 205 D HA 0.623 5.263 4.640 -0.000 0.000 0.261 205 D C -0.349 175.680 176.300 -0.451 0.000 1.190 205 D CA -0.064 53.743 54.000 -0.321 0.000 0.910 205 D CB 1.329 42.164 40.800 0.060 0.000 1.097 205 D HN 0.713 nan 8.370 nan 0.000 0.522 206 G N 0.878 109.520 108.800 -0.263 0.000 2.695 206 G HA2 0.323 4.283 3.960 -0.000 0.000 0.290 206 G HA3 0.323 4.283 3.960 -0.000 0.000 0.290 206 G C -0.880 174.209 174.900 0.316 0.000 1.410 206 G CA -0.519 44.455 45.100 -0.209 0.000 0.844 206 G HN 0.424 nan 8.290 nan 0.000 0.478 207 C N 1.711 121.219 119.300 0.347 0.000 2.459 207 C HA 0.265 4.725 4.460 -0.000 0.000 0.358 207 C C 0.884 175.996 174.990 0.203 0.000 1.162 207 C CA -0.376 58.818 59.018 0.294 0.000 1.559 207 C CB -1.715 26.175 27.740 0.250 0.000 2.132 207 C HN 0.557 nan 8.230 nan 0.000 0.536 208 E N 2.246 122.525 120.200 0.132 0.000 2.493 208 E HA 0.281 4.631 4.350 -0.000 0.000 0.255 208 E C 0.049 176.533 176.600 -0.193 0.000 0.999 208 E CA 0.381 56.696 56.400 -0.142 0.000 0.934 208 E CB 0.575 30.200 29.700 -0.125 0.000 0.940 208 E HN 0.783 nan 8.360 nan 0.000 0.473 209 A N 3.552 126.221 122.820 -0.252 0.000 2.530 209 A HA 0.216 4.536 4.320 -0.000 0.000 0.279 209 A C -0.110 177.363 177.584 -0.186 0.000 1.109 209 A CA -0.596 51.316 52.037 -0.208 0.000 0.763 209 A CB 1.520 20.430 19.000 -0.151 0.000 1.257 209 A HN 0.464 nan 8.150 nan 0.000 0.424 210 S N 1.007 116.607 115.700 -0.166 0.000 2.559 210 S HA 0.159 4.629 4.470 -0.000 0.000 0.282 210 S C 1.583 176.141 174.600 -0.070 0.000 1.336 210 S CA 0.175 58.303 58.200 -0.121 0.000 1.037 210 S CB 0.473 63.617 63.200 -0.094 0.000 0.853 210 S HN 1.040 nan 8.310 nan 0.000 0.523 211 V N 3.626 123.506 119.914 -0.056 0.000 2.594 211 V HA -0.098 4.022 4.120 -0.000 0.000 0.253 211 V C 2.242 178.335 176.094 -0.002 0.000 1.069 211 V CA 2.170 64.457 62.300 -0.022 0.000 1.082 211 V CB -0.981 30.832 31.823 -0.016 0.000 0.680 211 V HN 0.912 nan 8.190 nan 0.000 0.469 212 E N 0.460 120.657 120.200 -0.005 0.000 2.022 212 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 212 E C 2.327 178.951 176.600 0.040 0.000 0.973 212 E CA 1.003 57.411 56.400 0.013 0.000 0.816 212 E CB -0.288 29.415 29.700 0.005 0.000 0.781 212 E HN 0.436 nan 8.360 nan 0.000 0.456 213 A N 0.741 123.586 122.820 0.041 0.000 1.908 213 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 213 A C 1.330 179.037 177.584 0.206 0.000 1.181 213 A CA 1.952 54.060 52.037 0.119 0.000 0.627 213 A CB -0.376 18.649 19.000 0.042 0.000 0.818 213 A HN 0.445 nan 8.150 nan 0.000 0.445 214 K N -2.953 117.507 120.400 0.100 0.000 3.391 214 K HA -0.214 4.106 4.320 -0.000 0.000 0.307 214 K C -0.458 176.254 176.600 0.186 0.000 1.304 214 K CA 1.103 57.450 56.287 0.100 0.000 0.904 214 K CB -1.785 30.769 32.500 0.090 0.000 1.293 214 K HN 0.892 nan 8.250 nan 0.000 0.470 215 F N -2.284 117.636 119.950 -0.050 0.000 2.668 215 F HA 0.579 5.106 4.527 -0.000 0.000 0.309 215 F C -1.056 174.720 175.800 -0.040 0.000 1.117 215 F CA -1.354 56.616 58.000 -0.050 0.000 0.951 215 F CB 1.289 40.272 39.000 -0.028 0.000 1.323 215 F HN -0.096 nan 8.300 nan 0.000 0.451 216 C N 2.642 121.826 119.300 -0.192 0.000 2.417 216 C HA 0.806 5.266 4.460 -0.000 0.000 0.324 216 C C 1.385 176.297 174.990 -0.130 0.000 1.240 216 C CA 0.286 59.143 59.018 -0.268 0.000 1.632 216 C CB 0.469 28.167 27.740 -0.070 0.000 2.241 216 C HN 1.209 nan 8.230 nan 0.000 0.499 217 A N 2.898 125.597 122.820 -0.202 0.000 2.014 217 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 217 A C 1.765 179.375 177.584 0.043 0.000 1.163 217 A CA 2.038 54.076 52.037 0.002 0.000 0.652 217 A CB -0.701 18.277 19.000 -0.037 0.000 0.808 217 A HN 1.185 nan 8.150 nan 0.000 0.449 218 T N -2.004 112.552 114.554 0.005 0.000 3.278 218 T HA 0.263 4.613 4.350 -0.000 0.000 0.251 218 T C 0.491 175.186 174.700 -0.009 0.000 1.039 218 T CA 0.047 62.143 62.100 -0.007 0.000 0.935 218 T CB -0.252 68.595 68.868 -0.034 0.000 1.034 218 T HN 0.306 nan 8.240 nan 0.000 0.575 219 Q N 1.447 121.274 119.800 0.045 0.000 2.337 219 Q HA 0.447 4.787 4.340 -0.000 0.000 0.270 219 Q C 1.399 177.407 176.000 0.014 0.000 1.002 219 Q CA 1.172 57.014 55.803 0.064 0.000 0.888 219 Q CB 0.103 28.918 28.738 0.129 0.000 1.222 219 Q HN 0.543 nan 8.270 nan 0.000 0.400 220 G N 2.545 111.325 108.800 -0.034 0.000 2.199 220 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 220 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 220 G C 0.463 175.315 174.900 -0.079 0.000 0.982 220 G CA 0.387 45.453 45.100 -0.057 0.000 0.632 220 G HN 1.260 nan 8.290 nan 0.000 0.529 221 A N -0.263 122.485 122.820 -0.119 0.000 2.469 221 A HA 0.604 4.924 4.320 -0.000 0.000 0.245 221 A C 1.277 178.718 177.584 -0.238 0.000 1.221 221 A CA 0.239 52.202 52.037 -0.124 0.000 0.946 221 A CB 0.254 19.209 19.000 -0.074 0.000 1.049 221 A HN 0.254 nan 8.150 nan 0.000 0.529 222 R N -0.070 120.146 120.500 -0.473 0.000 2.583 222 R HA 0.121 4.461 4.340 -0.000 0.000 0.268 222 R C 1.398 177.242 176.300 -0.761 0.000 1.101 222 R CA -0.522 55.054 56.100 -0.873 0.000 1.180 222 R CB -0.087 29.107 30.300 -1.843 0.000 1.128 222 R HN 0.698 nan 8.270 nan 0.000 0.568 223 W N 1.099 121.996 121.300 -0.672 0.000 2.374 223 W HA -0.155 4.505 4.660 -0.000 0.000 0.288 223 W C 0.958 177.307 176.519 -0.283 0.000 1.218 223 W CA 0.543 57.696 57.345 -0.320 0.000 1.245 223 W CB -0.707 28.656 29.460 -0.161 0.000 1.126 223 W HN 0.714 nan 8.180 nan 0.000 0.545 224 W N 1.790 122.645 121.300 -0.741 0.000 3.077 224 W HA 0.160 4.819 4.660 -0.000 0.000 0.245 224 W C 0.753 177.160 176.519 -0.188 0.000 1.316 224 W CA 0.558 57.444 57.345 -0.765 0.000 1.537 224 W CB -1.200 27.607 29.460 -1.089 0.000 1.131 224 W HN -0.250 nan 8.180 nan 0.000 0.695 225 D N 0.325 120.614 120.400 -0.185 0.000 2.339 225 D HA -0.043 4.597 4.640 -0.000 0.000 0.217 225 D C 0.931 177.362 176.300 0.218 0.000 1.050 225 D CA 0.572 54.599 54.000 0.045 0.000 0.856 225 D CB 0.040 40.762 40.800 -0.130 0.000 0.922 225 D HN 0.192 nan 8.370 nan 0.000 0.518 226 Q N 0.871 120.831 119.800 0.266 0.000 2.368 226 Q HA 0.034 4.374 4.340 -0.000 0.000 0.237 226 Q C 1.383 177.518 176.000 0.226 0.000 0.987 226 Q CA -0.211 55.743 55.803 0.251 0.000 0.896 226 Q CB 1.196 30.099 28.738 0.275 0.000 1.241 226 Q HN -0.079 nan 8.270 nan 0.000 0.485 227 K N 1.855 122.307 120.400 0.087 0.000 2.209 227 K HA -0.184 4.136 4.320 -0.000 0.000 0.204 227 K C 0.726 177.265 176.600 -0.102 0.000 1.048 227 K CA 1.385 57.654 56.287 -0.029 0.000 0.940 227 K CB 0.260 32.745 32.500 -0.023 0.000 0.729 227 K HN 0.479 nan 8.250 nan 0.000 0.451 228 E N -0.476 119.636 120.200 -0.147 0.000 2.333 228 E HA -0.100 4.250 4.350 -0.000 0.000 0.198 228 E C 0.717 177.015 176.600 -0.504 0.000 1.007 228 E CA 0.969 57.146 56.400 -0.372 0.000 0.845 228 E CB -0.205 29.154 29.700 -0.570 0.000 0.766 228 E HN 0.317 nan 8.360 nan 0.000 0.507 229 F N 0.119 120.102 119.950 0.055 0.000 2.647 229 F HA 0.239 4.766 4.527 -0.000 0.000 0.300 229 F C 1.444 177.259 175.800 0.026 0.000 1.106 229 F CA -0.169 57.894 58.000 0.104 0.000 1.313 229 F CB 0.210 39.346 39.000 0.226 0.000 1.007 229 F HN -0.080 nan 8.300 nan 0.000 0.536 230 Q N -0.307 119.422 119.800 -0.118 0.000 2.311 230 Q HA -0.024 4.316 4.340 -0.000 0.000 0.203 230 Q C 0.040 175.984 176.000 -0.094 0.000 0.954 230 Q CA 0.858 56.393 55.803 -0.447 0.000 0.885 230 Q CB 0.341 28.655 28.738 -0.706 0.000 0.963 230 Q HN 0.196 nan 8.270 nan 0.000 0.471 231 D N -1.747 118.649 120.400 -0.007 0.000 2.622 231 D HA 0.271 4.911 4.640 -0.000 0.000 0.255 231 D C -1.375 174.941 176.300 0.025 0.000 1.246 231 D CA -0.568 53.470 54.000 0.063 0.000 0.795 231 D CB 1.270 42.121 40.800 0.086 0.000 1.369 231 D HN -0.108 nan 8.370 nan 0.000 0.425 232 L N 1.691 122.878 121.223 -0.059 0.000 2.439 232 L HA 0.225 4.565 4.340 -0.000 0.000 0.269 232 L C 0.597 177.420 176.870 -0.079 0.000 1.179 232 L CA -0.543 54.164 54.840 -0.221 0.000 0.828 232 L CB 0.398 42.014 42.059 -0.738 0.000 1.106 232 L HN 0.464 nan 8.230 nan 0.000 0.467 233 D N 1.222 121.603 120.400 -0.031 0.000 2.433 233 D HA 0.242 4.882 4.640 -0.000 0.000 0.255 233 D C 0.826 177.222 176.300 0.160 0.000 1.226 233 D CA -0.124 53.921 54.000 0.075 0.000 1.015 233 D CB 0.803 41.641 40.800 0.063 0.000 1.091 233 D HN 0.502 nan 8.370 nan 0.000 0.527 234 A N -0.540 122.398 122.820 0.197 0.000 1.969 234 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 234 A C 1.825 179.564 177.584 0.258 0.000 1.169 234 A CA 0.918 53.097 52.037 0.237 0.000 0.635 234 A CB -1.047 18.049 19.000 0.160 0.000 0.810 234 A HN 0.565 nan 8.150 nan 0.000 0.445 235 F N 0.863 120.846 119.950 0.056 0.000 2.113 235 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 235 F C 2.380 178.200 175.800 0.033 0.000 1.103 235 F CA 1.945 59.963 58.000 0.031 0.000 1.248 235 F CB -0.744 38.259 39.000 0.005 0.000 0.999 235 F HN 0.335 nan 8.300 nan 0.000 0.475 236 Q N -1.352 118.379 119.800 -0.116 0.000 2.124 236 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 236 Q C 2.125 178.034 176.000 -0.153 0.000 0.977 236 Q CA 1.923 57.587 55.803 -0.231 0.000 0.850 236 Q CB -0.497 28.135 28.738 -0.177 0.000 0.901 236 Q HN 0.452 nan 8.270 nan 0.000 0.429 237 Y N 0.384 120.686 120.300 0.003 0.000 2.293 237 Y HA -0.113 4.437 4.550 -0.000 0.000 0.291 237 Y C 2.232 178.146 175.900 0.024 0.000 1.137 237 Y CA 0.974 59.091 58.100 0.028 0.000 1.202 237 Y CB 0.012 38.498 38.460 0.043 0.000 0.990 237 Y HN -0.013 nan 8.280 nan 0.000 0.537 238 R N -0.403 120.193 120.500 0.161 0.000 2.090 238 R HA -0.085 4.255 4.340 -0.000 0.000 0.228 238 R C 2.308 178.649 176.300 0.069 0.000 1.110 238 R CA 0.914 57.085 56.100 0.119 0.000 0.973 238 R CB -0.041 30.332 30.300 0.122 0.000 0.869 238 R HN 0.295 nan 8.270 nan 0.000 0.440 239 R N 0.273 120.727 120.500 -0.076 0.000 2.073 239 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 239 R C 2.270 178.595 176.300 0.042 0.000 1.134 239 R CA 1.230 57.270 56.100 -0.099 0.000 0.952 239 R CB -0.550 29.577 30.300 -0.288 0.000 0.850 239 R HN 0.119 nan 8.270 nan 0.000 0.433 240 L N 0.731 121.989 121.223 0.058 0.000 2.042 240 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 240 L C 2.365 179.325 176.870 0.149 0.000 1.076 240 L CA 1.952 56.862 54.840 0.116 0.000 0.749 240 L CB -0.672 41.478 42.059 0.153 0.000 0.893 240 L HN 0.056 nan 8.230 nan 0.000 0.432 241 S N -1.325 114.481 115.700 0.176 0.000 2.402 241 S HA -0.239 4.231 4.470 -0.000 0.000 0.229 241 S C 1.874 176.596 174.600 0.204 0.000 1.021 241 S CA 1.016 59.314 58.200 0.163 0.000 0.974 241 S CB -0.692 62.604 63.200 0.159 0.000 0.800 241 S HN 0.689 nan 8.310 nan 0.000 0.484 242 W N 1.644 122.960 121.300 0.027 0.000 2.358 242 W HA -0.142 4.518 4.660 -0.000 0.000 0.303 242 W C 1.796 178.382 176.519 0.111 0.000 1.208 242 W CA 1.293 58.664 57.345 0.043 0.000 1.274 242 W CB -0.315 29.146 29.460 0.002 0.000 1.138 242 W HN 0.163 nan 8.180 nan 0.000 0.515 243 V N 1.636 121.632 119.914 0.137 0.000 2.287 243 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 243 V C 2.633 178.771 176.094 0.074 0.000 1.053 243 V CA 1.934 64.313 62.300 0.132 0.000 1.027 243 V CB -0.905 31.003 31.823 0.142 0.000 0.646 243 V HN 0.114 nan 8.190 nan 0.000 0.447 244 R N -0.274 120.251 120.500 0.042 0.000 2.105 244 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 244 R C 2.246 178.498 176.300 -0.080 0.000 1.135 244 R CA 1.244 57.339 56.100 -0.008 0.000 0.967 244 R CB -0.466 29.838 30.300 0.007 0.000 0.861 244 R HN 0.512 nan 8.270 nan 0.000 0.442 245 Q N -0.011 119.706 119.800 -0.138 0.000 2.163 245 Q HA 0.026 4.366 4.340 -0.000 0.000 0.198 245 Q C 1.574 177.353 176.000 -0.369 0.000 0.954 245 Q CA 1.041 56.709 55.803 -0.225 0.000 0.851 245 Q CB 0.337 28.954 28.738 -0.202 0.000 0.928 245 Q HN 0.108 nan 8.270 nan 0.000 0.459 246 K N -1.179 118.894 120.400 -0.545 0.000 2.399 246 K HA 0.135 4.455 4.320 -0.000 0.000 0.196 246 K C 1.192 177.413 176.600 -0.632 0.000 1.117 246 K CA 0.395 56.259 56.287 -0.705 0.000 0.965 246 K CB 0.452 32.236 32.500 -1.194 0.000 0.983 246 K HN 0.160 nan 8.250 nan 0.000 0.531 247 Y N 0.795 120.992 120.300 -0.171 0.000 2.444 247 Y HA 0.194 4.744 4.550 -0.000 0.000 0.249 247 Y C 0.360 176.232 175.900 -0.047 0.000 1.134 247 Y CA 0.001 58.099 58.100 -0.003 0.000 1.261 247 Y CB 0.842 39.397 38.460 0.158 0.000 1.143 247 Y HN -0.278 nan 8.280 nan 0.000 0.523 248 T N 2.740 117.291 114.554 -0.004 0.000 2.771 248 T HA 0.245 4.595 4.350 -0.000 0.000 0.291 248 T C 1.317 175.941 174.700 -0.126 0.000 0.954 248 T CA -0.273 61.798 62.100 -0.048 0.000 1.045 248 T CB 0.789 69.628 68.868 -0.048 0.000 0.917 248 T HN 0.341 nan 8.240 nan 0.000 0.484 249 I N 0.093 120.573 120.570 -0.151 0.000 4.187 249 I HA 0.494 4.664 4.170 -0.000 0.000 0.326 249 I C -0.242 175.877 176.117 0.003 0.000 1.302 249 I CA -0.224 60.985 61.300 -0.151 0.000 1.196 249 I CB 0.490 38.297 38.000 -0.322 0.000 1.095 249 I HN 0.468 nan 8.210 nan 0.000 0.411 250 Y N 1.912 122.153 120.300 -0.099 0.000 2.482 250 Y HA 0.608 5.158 4.550 -0.000 0.000 0.334 250 Y C -1.894 173.984 175.900 -0.037 0.000 1.091 250 Y CA -1.210 56.855 58.100 -0.059 0.000 1.027 250 Y CB 1.462 39.895 38.460 -0.045 0.000 1.306 250 Y HN 0.085 nan 8.280 nan 0.000 0.446 251 N N 4.209 122.305 118.700 -1.006 0.000 2.549 251 N HA 0.094 4.834 4.740 -0.000 0.000 0.290 251 N C -0.180 174.880 175.510 -0.751 0.000 1.122 251 N CA -0.636 52.040 53.050 -0.624 0.000 0.885 251 N CB 0.557 38.837 38.487 -0.345 0.000 1.455 251 N HN 0.699 nan 8.380 nan 0.000 0.521 252 Y N 1.500 121.448 120.300 -0.586 0.000 2.274 252 Y HA -0.039 4.511 4.550 -0.000 0.000 0.290 252 Y C 1.763 177.461 175.900 -0.338 0.000 1.145 252 Y CA 0.829 58.731 58.100 -0.329 0.000 1.203 252 Y CB -0.830 37.565 38.460 -0.109 0.000 0.984 252 Y HN 0.455 nan 8.280 nan 0.000 0.533 253 c N 1.204 119.081 118.600 -1.206 0.000 2.429 253 c HA -0.161 4.409 4.570 -0.000 0.000 0.277 253 c C 2.620 176.392 174.090 -0.531 0.000 1.262 253 c CA 2.255 57.976 56.329 -1.014 0.000 1.733 253 c CB -1.433 40.629 42.510 -0.747 0.000 2.010 253 c HN 0.807 nan 8.230 nan 0.000 0.483 254 T N -2.344 111.970 114.554 -0.401 0.000 3.122 254 T HA 0.044 4.394 4.350 -0.000 0.000 0.250 254 T C -0.033 174.547 174.700 -0.200 0.000 1.067 254 T CA 0.142 62.090 62.100 -0.255 0.000 0.966 254 T CB -0.301 68.440 68.868 -0.212 0.000 1.002 254 T HN 0.387 nan 8.240 nan 0.000 0.542 255 D N 1.689 121.960 120.400 -0.215 0.000 2.393 255 D HA 0.179 4.819 4.640 -0.000 0.000 0.232 255 D C 1.030 177.339 176.300 0.015 0.000 1.192 255 D CA -0.592 53.358 54.000 -0.083 0.000 0.882 255 D CB 0.673 41.451 40.800 -0.036 0.000 1.038 255 D HN 0.026 nan 8.370 nan 0.000 0.499 256 R N 2.173 122.679 120.500 0.011 0.000 2.297 256 R HA -0.014 4.325 4.340 -0.000 0.000 0.197 256 R C 1.738 178.065 176.300 0.046 0.000 0.943 256 R CA 0.126 56.247 56.100 0.034 0.000 1.038 256 R CB -0.169 30.134 30.300 0.005 0.000 0.957 256 R HN 0.405 nan 8.270 nan 0.000 0.484 257 S N 0.653 116.384 115.700 0.052 0.000 2.395 257 S HA -0.024 4.446 4.470 -0.000 0.000 0.225 257 S C 1.928 176.561 174.600 0.055 0.000 1.027 257 S CA 0.657 58.886 58.200 0.047 0.000 0.965 257 S CB 0.269 63.499 63.200 0.049 0.000 0.812 257 S HN 0.215 nan 8.310 nan 0.000 0.482 258 R N -1.665 118.894 120.500 0.098 0.000 2.206 258 R HA 0.216 4.556 4.340 -0.000 0.000 0.198 258 R C -0.301 176.049 176.300 0.083 0.000 0.986 258 R CA 0.375 56.533 56.100 0.097 0.000 1.029 258 R CB 0.205 30.602 30.300 0.161 0.000 0.966 258 R HN 0.430 nan 8.270 nan 0.000 0.487 259 Y N 0.688 121.000 120.300 0.020 0.000 2.747 259 Y HA 0.268 4.818 4.550 -0.000 0.000 0.362 259 Y C -1.975 173.918 175.900 -0.013 0.000 1.026 259 Y CA -2.535 55.570 58.100 0.009 0.000 1.135 259 Y CB 1.453 39.916 38.460 0.005 0.000 1.175 259 Y HN 0.001 nan 8.280 nan 0.000 0.643 260 P HA -0.162 nan 4.420 nan 0.000 0.215 260 P C 0.395 177.728 177.300 0.055 0.000 1.157 260 P CA 1.364 64.483 63.100 0.032 0.000 0.874 260 P CB 0.340 32.035 31.700 -0.009 0.000 0.790 261 S N 0.300 116.034 115.700 0.057 0.000 2.464 261 S HA 0.272 4.742 4.470 -0.000 0.000 0.313 261 S C 0.257 175.012 174.600 0.257 0.000 1.078 261 S CA -0.687 57.566 58.200 0.090 0.000 1.096 261 S CB -0.998 62.222 63.200 0.034 0.000 1.032 261 S HN -0.072 nan 8.310 nan 0.000 0.498 262 M N 6.026 125.728 119.600 0.170 0.000 2.226 262 M HA 0.063 4.543 4.480 -0.000 0.000 0.352 262 M C -2.349 174.007 176.300 0.093 0.000 1.226 262 M CA -0.334 55.019 55.300 0.089 0.000 0.943 262 M CB 0.075 32.652 32.600 -0.038 0.000 1.805 262 M HN 0.273 nan 8.290 nan 0.000 0.465 263 P HA 0.155 nan 4.420 nan 0.000 0.265 263 P C -2.253 175.020 177.300 -0.046 0.000 1.222 263 P CA -0.931 62.109 63.100 -0.099 0.000 0.767 263 P CB -0.123 31.311 31.700 -0.444 0.000 0.801 264 P HA -0.239 nan 4.420 nan 0.000 0.218 264 P C 0.846 178.115 177.300 -0.052 0.000 1.147 264 P CA 1.567 64.666 63.100 -0.002 0.000 0.827 264 P CB -0.058 31.657 31.700 0.025 0.000 0.778 265 E N -1.639 118.514 120.200 -0.079 0.000 2.208 265 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 265 E C 2.023 178.552 176.600 -0.118 0.000 0.988 265 E CA 0.650 56.966 56.400 -0.141 0.000 0.828 265 E CB -1.319 28.222 29.700 -0.265 0.000 0.763 265 E HN 0.217 nan 8.360 nan 0.000 0.478 266 c N 1.595 120.115 118.600 -0.135 0.000 2.376 266 c HA -0.188 4.382 4.570 -0.000 0.000 0.275 266 c C 2.245 176.275 174.090 -0.100 0.000 1.200 266 c CA 1.121 57.363 56.329 -0.146 0.000 1.756 266 c CB -0.527 41.854 42.510 -0.215 0.000 2.050 266 c HN 0.383 nan 8.230 nan 0.000 0.460 267 K N 0.401 120.746 120.400 -0.093 0.000 2.097 267 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 267 K C 1.991 178.545 176.600 -0.078 0.000 1.049 267 K CA 1.111 57.348 56.287 -0.083 0.000 0.933 267 K CB -0.578 31.879 32.500 -0.072 0.000 0.717 267 K HN 0.551 nan 8.250 nan 0.000 0.442 268 R N 0.894 121.358 120.500 -0.059 0.000 2.090 268 R HA -0.072 4.268 4.340 -0.000 0.000 0.228 268 R C 0.973 177.284 176.300 0.019 0.000 1.110 268 R CA 1.324 57.404 56.100 -0.033 0.000 0.973 268 R CB 0.129 30.413 30.300 -0.028 0.000 0.869 268 R HN 0.158 nan 8.270 nan 0.000 0.440 269 D N 0.229 120.648 120.400 0.033 0.000 2.355 269 D HA -0.025 4.615 4.640 -0.000 0.000 0.218 269 D C 0.116 176.508 176.300 0.154 0.000 1.004 269 D CA 0.266 54.346 54.000 0.133 0.000 0.880 269 D CB 0.251 41.111 40.800 0.100 0.000 0.911 269 D HN 0.078 nan 8.370 nan 0.000 0.528 270 R N 0.785 121.296 120.500 0.018 0.000 3.641 270 R HA -0.159 4.181 4.340 -0.000 0.000 0.286 270 R C -0.102 176.207 176.300 0.015 0.000 1.153 270 R CA 0.441 56.530 56.100 -0.020 0.000 0.775 270 R CB -2.454 27.807 30.300 -0.065 0.000 1.215 270 R HN 0.277 nan 8.270 nan 0.000 0.474 271 D N 0.680 121.069 120.400 -0.018 0.000 2.289 271 D HA -0.001 4.639 4.640 -0.000 0.000 0.207 271 D C 1.297 177.532 176.300 -0.107 0.000 0.966 271 D CA 0.804 54.770 54.000 -0.057 0.000 0.868 271 D CB 0.044 40.783 40.800 -0.102 0.000 0.943 271 D HN 0.380 nan 8.370 nan 0.000 0.514 272 I N 0.000 120.503 120.570 -0.112 0.000 2.984 272 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 272 I CA 0.000 61.232 61.300 -0.113 0.000 1.566 272 I CB 0.000 37.933 38.000 -0.112 0.000 1.214 272 I HN 0.000 nan 8.210 nan 0.000 0.494