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 2ej0_1_E DATA FIRST_RESID 2 DATA SEQUENCE QIKAGLIWMN GAFVPQEEAK TSVLSHALHY GTSVFEGIRA YETAKGPAIF DATA SEQUENCE RLKEHVKRFY NSAKVLRMEI PFAPEELEEA IKEVVRRNGY RSCYIRPLAW DATA SEQUENCE MGAKALGVNP LPNNPAEVMV AAWEWXXXXX XXXXXXGARL 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 0.000 175.897 176.000 -0.171 0.000 1.003 2 Q CA 0.000 55.726 55.803 -0.129 0.000 1.022 2 Q CB 0.000 28.682 28.738 -0.093 0.000 1.108 3 I N 1.456 121.903 120.570 -0.205 0.000 2.342 3 I HA 0.274 4.441 4.170 -0.006 0.000 0.291 3 I C -0.356 175.684 176.117 -0.129 0.000 1.010 3 I CA -0.652 60.477 61.300 -0.285 0.000 1.308 3 I CB 1.124 38.864 38.000 -0.433 0.000 1.400 3 I HN 0.428 nan 8.210 nan 0.000 0.488 4 K N 6.066 126.424 120.400 -0.071 0.000 2.222 4 K HA 0.355 4.672 4.320 -0.006 0.000 0.243 4 K C 0.734 177.462 176.600 0.213 0.000 1.160 4 K CA -0.189 56.136 56.287 0.065 0.000 1.090 4 K CB 0.812 33.358 32.500 0.077 0.000 1.694 4 K HN 0.757 nan 8.250 nan 0.000 0.361 5 A N 1.951 124.902 122.820 0.220 0.000 1.911 5 A HA 0.275 4.592 4.320 -0.006 0.000 0.212 5 A C 1.301 179.092 177.584 0.345 0.000 1.189 5 A CA 1.157 53.419 52.037 0.375 0.000 0.639 5 A CB -0.404 18.794 19.000 0.330 0.000 0.839 5 A HN 0.775 nan 8.150 nan 0.000 0.449 6 G N -0.838 108.090 108.800 0.214 0.000 2.509 6 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.256 6 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.256 6 G C -0.056 174.938 174.900 0.157 0.000 1.152 6 G CA -0.116 45.074 45.100 0.149 0.000 0.951 6 G HN 0.750 nan 8.290 nan 0.000 0.559 7 L N 1.142 122.452 121.223 0.144 0.000 2.410 7 L HA 0.463 4.799 4.340 -0.006 0.000 0.273 7 L C 0.511 177.606 176.870 0.375 0.000 1.144 7 L CA 0.051 55.030 54.840 0.233 0.000 0.863 7 L CB 0.328 42.493 42.059 0.177 0.000 1.140 7 L HN 0.363 nan 8.230 nan 0.000 0.463 8 I N 2.185 122.950 120.570 0.325 0.000 2.433 8 I HA 0.177 4.343 4.170 -0.006 0.000 0.292 8 I C -0.629 175.528 176.117 0.066 0.000 1.001 8 I CA -0.572 60.874 61.300 0.244 0.000 1.119 8 I CB 1.870 39.971 38.000 0.167 0.000 1.289 8 I HN 0.605 nan 8.210 nan 0.000 0.438 9 W N 8.416 129.468 121.300 -0.413 0.000 2.419 9 W HA 0.329 4.985 4.660 -0.006 0.000 0.312 9 W C -0.783 175.537 176.519 -0.331 0.000 1.323 9 W CA -0.335 56.522 57.345 -0.814 0.000 1.293 9 W CB 0.641 29.492 29.460 -1.014 0.000 1.324 9 W HN 0.249 nan 8.180 nan 0.000 0.512 10 M N 7.435 126.651 119.600 -0.640 0.000 2.046 10 M HA 0.101 4.578 4.480 -0.006 0.000 0.309 10 M C 0.078 175.910 176.300 -0.779 0.000 0.935 10 M CA -0.351 54.671 55.300 -0.464 0.000 0.915 10 M CB 0.934 33.430 32.600 -0.173 0.000 1.474 10 M HN 0.527 nan 8.290 nan 0.000 0.415 11 N N 2.793 120.944 118.700 -0.914 0.000 2.699 11 N HA -0.215 4.522 4.740 -0.006 0.000 0.256 11 N C 0.865 175.978 175.510 -0.663 0.000 0.993 11 N CA 1.372 54.026 53.050 -0.660 0.000 0.759 11 N CB -0.603 37.798 38.487 -0.143 0.000 0.906 11 N HN 1.190 nan 8.380 nan 0.000 0.541 12 G N -2.321 105.495 108.800 -1.641 0.000 2.218 12 G HA2 0.037 3.994 3.960 -0.006 0.000 0.216 12 G HA3 0.037 3.994 3.960 -0.006 0.000 0.216 12 G C -0.057 174.576 174.900 -0.445 0.000 0.994 12 G CA 0.319 45.101 45.100 -0.531 0.000 0.637 12 G HN 1.242 nan 8.290 nan 0.000 0.505 13 A N -0.641 121.711 122.820 -0.781 0.000 2.574 13 A HA 0.777 5.094 4.320 -0.006 0.000 0.297 13 A C -0.799 176.581 177.584 -0.340 0.000 1.062 13 A CA -0.696 51.157 52.037 -0.306 0.000 0.686 13 A CB 0.909 19.851 19.000 -0.098 0.000 1.285 13 A HN 0.735 nan 8.150 nan 0.000 0.403 14 F N 0.997 120.941 119.950 -0.010 0.000 2.429 14 F HA 0.487 5.011 4.527 -0.006 0.000 0.348 14 F C 0.826 176.634 175.800 0.013 0.000 1.109 14 F CA 0.433 58.462 58.000 0.049 0.000 1.232 14 F CB 1.675 40.740 39.000 0.109 0.000 1.157 14 F HN 0.569 nan 8.300 nan 0.000 0.564 15 V N 0.852 120.872 119.914 0.177 0.000 3.114 15 V HA 0.668 4.784 4.120 -0.006 0.000 0.308 15 V C -2.992 173.175 176.094 0.121 0.000 1.168 15 V CA -3.105 59.261 62.300 0.110 0.000 1.015 15 V CB 1.901 33.751 31.823 0.045 0.000 1.050 15 V HN 0.406 nan 8.190 nan 0.000 0.433 16 P HA 0.139 nan 4.420 nan 0.000 0.267 16 P C 0.627 177.972 177.300 0.076 0.000 1.200 16 P CA 0.215 63.362 63.100 0.079 0.000 0.772 16 P CB 0.519 32.251 31.700 0.053 0.000 0.855 17 Q N 2.441 122.289 119.800 0.081 0.000 2.133 17 Q HA -0.285 4.052 4.340 -0.006 0.000 0.208 17 Q C 1.683 177.709 176.000 0.043 0.000 0.991 17 Q CA 2.085 57.932 55.803 0.073 0.000 0.867 17 Q CB -0.095 28.687 28.738 0.073 0.000 0.911 17 Q HN 0.575 nan 8.270 nan 0.000 0.417 18 E N -0.365 119.855 120.200 0.034 0.000 2.209 18 E HA -0.224 4.122 4.350 -0.006 0.000 0.196 18 E C 1.084 177.696 176.600 0.020 0.000 0.993 18 E CA 1.439 57.851 56.400 0.020 0.000 0.819 18 E CB -0.127 29.584 29.700 0.017 0.000 0.745 18 E HN 0.526 nan 8.360 nan 0.000 0.477 19 E N 0.578 120.796 120.200 0.030 0.000 2.474 19 E HA 0.162 4.509 4.350 -0.006 0.000 0.194 19 E C 0.262 176.882 176.600 0.033 0.000 1.041 19 E CA 0.183 56.600 56.400 0.029 0.000 0.874 19 E CB 0.596 30.314 29.700 0.030 0.000 0.914 19 E HN 0.282 nan 8.360 nan 0.000 0.498 20 A N 2.376 125.218 122.820 0.036 0.000 2.990 20 A HA 0.136 4.453 4.320 -0.006 0.000 0.282 20 A C -0.143 177.453 177.584 0.020 0.000 1.688 20 A CA 0.121 52.183 52.037 0.042 0.000 1.391 20 A CB -0.328 18.704 19.000 0.053 0.000 1.112 20 A HN -0.027 nan 8.150 nan 0.000 0.588 21 K N -0.068 120.351 120.400 0.033 0.000 2.444 21 K HA 0.737 5.053 4.320 -0.006 0.000 0.252 21 K C -0.708 175.932 176.600 0.066 0.000 0.993 21 K CA -0.655 55.640 56.287 0.014 0.000 0.847 21 K CB 2.303 34.807 32.500 0.008 0.000 1.340 21 K HN 0.341 nan 8.250 nan 0.000 0.446 22 T N -0.609 113.973 114.554 0.046 0.000 2.896 22 T HA 0.222 4.568 4.350 -0.006 0.000 0.297 22 T C -0.878 173.880 174.700 0.096 0.000 1.108 22 T CA -0.486 61.700 62.100 0.142 0.000 1.004 22 T CB 1.637 70.651 68.868 0.243 0.000 1.159 22 T HN 0.524 nan 8.240 nan 0.000 0.499 23 S N 1.097 116.877 115.700 0.132 0.000 2.558 23 S HA 0.049 4.516 4.470 -0.006 0.000 0.288 23 S C 1.725 176.381 174.600 0.093 0.000 1.318 23 S CA 0.085 58.345 58.200 0.099 0.000 1.056 23 S CB 0.211 63.474 63.200 0.105 0.000 0.853 23 S HN 0.894 nan 8.310 nan 0.000 0.505 24 V N 4.337 124.293 119.914 0.070 0.000 3.444 24 V HA 0.137 4.254 4.120 -0.006 0.000 0.271 24 V C 1.231 177.437 176.094 0.187 0.000 1.188 24 V CA 1.128 63.471 62.300 0.072 0.000 1.168 24 V CB -0.923 30.919 31.823 0.032 0.000 0.810 24 V HN 0.799 nan 8.190 nan 0.000 0.500 25 L N 0.444 121.758 121.223 0.151 0.000 2.628 25 L HA 0.291 4.628 4.340 -0.006 0.000 0.229 25 L C 1.005 177.915 176.870 0.067 0.000 1.137 25 L CA -0.108 54.792 54.840 0.099 0.000 0.909 25 L CB -0.035 42.042 42.059 0.030 0.000 1.137 25 L HN 0.206 nan 8.230 nan 0.000 0.470 26 S N -0.376 115.430 115.700 0.177 0.000 2.537 26 S HA -0.049 4.418 4.470 -0.006 0.000 0.286 26 S C 1.330 176.080 174.600 0.250 0.000 1.299 26 S CA -0.221 58.126 58.200 0.245 0.000 1.067 26 S CB 0.440 63.837 63.200 0.329 0.000 0.864 26 S HN 0.299 nan 8.310 nan 0.000 0.494 27 H N 3.411 122.572 119.070 0.151 0.000 2.321 27 H HA -0.220 4.333 4.556 -0.005 0.000 0.295 27 H C 2.120 177.570 175.328 0.203 0.000 1.102 27 H CA 2.077 58.224 56.048 0.166 0.000 1.266 27 H CB -0.195 29.695 29.762 0.214 0.000 1.363 27 H HN 0.745 nan 8.280 nan 0.000 0.492 28 A N 0.592 123.655 122.820 0.405 0.000 2.019 28 A HA -0.116 4.201 4.320 -0.006 0.000 0.219 28 A C 2.478 180.148 177.584 0.145 0.000 1.164 28 A CA 1.142 53.367 52.037 0.313 0.000 0.644 28 A CB -0.601 18.628 19.000 0.382 0.000 0.805 28 A HN 0.390 nan 8.150 nan 0.000 0.449 29 L N -1.237 120.050 121.223 0.107 0.000 2.313 29 L HA -0.035 4.302 4.340 -0.006 0.000 0.214 29 L C 2.048 178.814 176.870 -0.173 0.000 1.119 29 L CA 1.580 56.401 54.840 -0.031 0.000 0.809 29 L CB -0.413 41.625 42.059 -0.035 0.000 0.933 29 L HN 0.537 nan 8.230 nan 0.000 0.449 30 H N -2.915 115.964 119.070 -0.318 0.000 2.557 30 H HA 0.116 4.669 4.556 -0.005 0.000 0.281 30 H C 0.563 175.530 175.328 -0.603 0.000 0.990 30 H CA 0.999 56.684 56.048 -0.605 0.000 1.278 30 H CB 0.430 29.523 29.762 -1.115 0.000 1.451 30 H HN 0.360 nan 8.280 nan 0.000 0.516 31 Y N -0.425 119.896 120.300 0.035 0.000 2.641 31 Y HA 0.287 4.834 4.550 -0.005 0.000 0.248 31 Y C 1.483 177.427 175.900 0.075 0.000 1.170 31 Y CA 0.005 58.107 58.100 0.003 0.000 1.201 31 Y CB 1.306 39.685 38.460 -0.135 0.000 1.232 31 Y HN 0.202 nan 8.280 nan 0.000 0.537 32 G N 1.394 110.310 108.800 0.193 0.000 2.187 32 G HA2 -0.355 3.601 3.960 -0.006 0.000 0.261 32 G HA3 -0.355 3.601 3.960 -0.006 0.000 0.261 32 G C 0.409 175.444 174.900 0.224 0.000 1.000 32 G CA 0.802 46.013 45.100 0.185 0.000 0.718 32 G HN 0.414 nan 8.290 nan 0.000 0.519 33 T N -0.603 114.125 114.554 0.289 0.000 4.313 33 T HA 0.587 4.934 4.350 -0.006 0.000 0.272 33 T C 0.513 175.371 174.700 0.262 0.000 1.298 33 T CA 0.466 62.734 62.100 0.281 0.000 1.124 33 T CB 0.280 69.385 68.868 0.394 0.000 1.352 33 T HN 1.440 nan 8.240 nan 0.000 1.013 34 S N 0.419 116.267 115.700 0.247 0.000 2.627 34 S HA 0.864 5.331 4.470 -0.006 0.000 0.283 34 S C -0.518 174.223 174.600 0.235 0.000 1.127 34 S CA -0.720 57.648 58.200 0.280 0.000 0.863 34 S CB 1.895 65.296 63.200 0.334 0.000 1.121 34 S HN 1.028 nan 8.310 nan 0.000 0.479 35 V N -0.763 119.280 119.914 0.214 0.000 3.007 35 V HA 1.006 5.122 4.120 -0.006 0.000 0.311 35 V C -0.915 175.388 176.094 0.348 0.000 1.120 35 V CA -1.074 61.296 62.300 0.116 0.000 0.980 35 V CB 0.834 32.546 31.823 -0.185 0.000 1.033 35 V HN 1.425 nan 8.190 nan 0.000 0.429 36 F N -0.286 119.802 119.950 0.231 0.000 2.745 36 F HA 0.984 5.508 4.527 -0.005 0.000 0.316 36 F C -0.886 175.111 175.800 0.328 0.000 1.155 36 F CA -0.707 57.507 58.000 0.356 0.000 0.937 36 F CB 1.548 40.658 39.000 0.184 0.000 1.361 36 F HN 0.586 nan 8.300 nan 0.000 0.472 37 E N -0.263 120.200 120.200 0.439 0.000 2.433 37 E HA 0.624 4.970 4.350 -0.006 0.000 0.273 37 E C -1.338 175.370 176.600 0.180 0.000 0.950 37 E CA -0.982 55.547 56.400 0.214 0.000 0.796 37 E CB 2.153 31.913 29.700 0.099 0.000 1.330 37 E HN 1.041 nan 8.360 nan 0.000 0.455 38 G N 1.212 110.030 108.800 0.029 0.000 2.702 38 G HA2 0.654 4.611 3.960 -0.006 0.000 0.295 38 G HA3 0.654 4.611 3.960 -0.006 0.000 0.295 38 G C -0.712 173.845 174.900 -0.571 0.000 1.446 38 G CA -0.321 44.653 45.100 -0.210 0.000 0.983 38 G HN 0.245 nan 8.290 nan 0.000 0.520 39 I N 1.494 121.536 120.570 -0.881 0.000 2.647 39 I HA 0.561 4.728 4.170 -0.006 0.000 0.295 39 I C -0.195 175.530 176.117 -0.654 0.000 1.078 39 I CA -1.006 59.808 61.300 -0.809 0.000 1.048 39 I CB 2.747 40.346 38.000 -0.670 0.000 1.239 39 I HN 0.185 nan 8.210 nan 0.000 0.421 40 R N 3.117 123.378 120.500 -0.398 0.000 2.711 40 R HA 0.845 5.182 4.340 -0.006 0.000 0.284 40 R C -0.998 175.158 176.300 -0.240 0.000 0.968 40 R CA -0.916 54.960 56.100 -0.374 0.000 0.924 40 R CB 2.452 32.502 30.300 -0.417 0.000 1.162 40 R HN 0.761 nan 8.270 nan 0.000 0.465 41 A N 2.654 125.280 122.820 -0.322 0.000 2.342 41 A HA 0.648 4.965 4.320 -0.006 0.000 0.323 41 A C -1.557 175.862 177.584 -0.275 0.000 1.125 41 A CA -0.491 51.445 52.037 -0.168 0.000 0.785 41 A CB 0.820 19.746 19.000 -0.123 0.000 1.221 41 A HN 0.635 nan 8.150 nan 0.000 0.463 42 Y N 0.152 120.383 120.300 -0.116 0.000 2.468 42 Y HA 0.516 5.063 4.550 -0.005 0.000 0.342 42 Y C 0.359 176.230 175.900 -0.048 0.000 1.021 42 Y CA -0.610 57.428 58.100 -0.104 0.000 1.079 42 Y CB 1.798 40.167 38.460 -0.152 0.000 1.226 42 Y HN 0.784 nan 8.280 nan 0.000 0.460 43 E N 1.574 121.860 120.200 0.143 0.000 2.289 43 E HA 0.340 4.687 4.350 -0.006 0.000 0.278 43 E C -0.415 176.257 176.600 0.120 0.000 1.032 43 E CA -0.160 56.308 56.400 0.114 0.000 0.854 43 E CB 0.618 30.375 29.700 0.096 0.000 1.046 43 E HN 0.660 nan 8.360 nan 0.000 0.409 44 T N 0.608 115.241 114.554 0.132 0.000 2.883 44 T HA 0.662 5.008 4.350 -0.006 0.000 0.284 44 T C 0.937 175.717 174.700 0.133 0.000 1.041 44 T CA -0.297 61.891 62.100 0.146 0.000 1.007 44 T CB 1.200 70.214 68.868 0.243 0.000 1.220 44 T HN 0.324 nan 8.240 nan 0.000 0.552 45 A N 0.039 122.928 122.820 0.116 0.000 2.121 45 A HA 0.111 4.428 4.320 -0.006 0.000 0.218 45 A C 1.617 179.239 177.584 0.065 0.000 1.154 45 A CA 0.849 52.931 52.037 0.073 0.000 0.679 45 A CB -0.663 18.366 19.000 0.049 0.000 0.795 45 A HN 0.787 nan 8.150 nan 0.000 0.458 46 K N -0.496 119.967 120.400 0.104 0.000 2.593 46 K HA 0.425 4.742 4.320 -0.006 0.000 0.208 46 K C 0.531 177.220 176.600 0.149 0.000 1.051 46 K CA 0.272 56.585 56.287 0.044 0.000 1.111 46 K CB 0.276 32.667 32.500 -0.182 0.000 0.849 46 K HN 0.556 nan 8.250 nan 0.000 0.479 47 G N 2.040 110.937 108.800 0.161 0.000 2.660 47 G HA2 -0.179 3.778 3.960 -0.006 0.000 0.247 47 G HA3 -0.179 3.778 3.960 -0.006 0.000 0.247 47 G C -2.996 172.014 174.900 0.184 0.000 1.328 47 G CA -1.320 43.873 45.100 0.155 0.000 0.884 47 G HN -0.063 nan 8.290 nan 0.000 0.531 48 P HA 0.465 nan 4.420 nan 0.000 0.268 48 P C -0.236 177.089 177.300 0.041 0.000 1.204 48 P CA 1.007 64.158 63.100 0.084 0.000 0.768 48 P CB 1.154 32.894 31.700 0.068 0.000 0.842 49 A N 4.279 127.073 122.820 -0.043 0.000 2.353 49 A HA 0.553 4.869 4.320 -0.006 0.000 0.299 49 A C -0.401 177.139 177.584 -0.075 0.000 1.089 49 A CA -0.728 51.176 52.037 -0.221 0.000 0.736 49 A CB 0.455 19.143 19.000 -0.521 0.000 1.195 49 A HN 0.437 nan 8.150 nan 0.000 0.447 50 I N 2.176 122.702 120.570 -0.074 0.000 2.441 50 I HA 0.162 4.329 4.170 -0.006 0.000 0.287 50 I C -0.363 175.786 176.117 0.052 0.000 1.049 50 I CA -0.139 61.148 61.300 -0.022 0.000 1.381 50 I CB 0.765 38.727 38.000 -0.064 0.000 1.409 50 I HN 0.666 nan 8.210 nan 0.000 0.523 51 F N 6.509 126.428 119.950 -0.051 0.000 2.424 51 F HA 0.335 4.859 4.527 -0.006 0.000 0.356 51 F C 0.898 176.705 175.800 0.012 0.000 1.110 51 F CA -0.750 57.234 58.000 -0.027 0.000 1.161 51 F CB 0.027 39.020 39.000 -0.011 0.000 1.115 51 F HN 0.427 nan 8.300 nan 0.000 0.507 52 R N 4.756 124.900 120.500 -0.594 0.000 3.225 52 R HA -0.254 4.082 4.340 -0.006 0.000 0.245 52 R C 1.031 177.275 176.300 -0.093 0.000 0.928 52 R CA 0.539 56.363 56.100 -0.460 0.000 0.632 52 R CB -1.741 28.056 30.300 -0.837 0.000 1.038 52 R HN 0.742 nan 8.270 nan 0.000 0.461 53 L N 2.004 123.194 121.223 -0.055 0.000 2.012 53 L HA -0.265 4.072 4.340 -0.006 0.000 0.210 53 L C 2.571 179.445 176.870 0.005 0.000 1.073 53 L CA 2.366 57.199 54.840 -0.012 0.000 0.748 53 L CB -0.248 41.783 42.059 -0.046 0.000 0.891 53 L HN 0.342 nan 8.230 nan 0.000 0.431 54 K N -0.580 119.806 120.400 -0.023 0.000 2.009 54 K HA -0.214 4.103 4.320 -0.006 0.000 0.210 54 K C 1.757 178.345 176.600 -0.021 0.000 1.049 54 K CA 1.849 58.125 56.287 -0.018 0.000 0.929 54 K CB -1.229 31.259 32.500 -0.020 0.000 0.714 54 K HN 0.416 nan 8.250 nan 0.000 0.440 55 E N 0.714 120.869 120.200 -0.075 0.000 2.110 55 E HA -0.157 4.190 4.350 -0.006 0.000 0.193 55 E C 2.251 178.775 176.600 -0.126 0.000 0.988 55 E CA 0.965 57.289 56.400 -0.127 0.000 0.804 55 E CB -0.371 29.187 29.700 -0.237 0.000 0.745 55 E HN 0.517 nan 8.360 nan 0.000 0.458 56 H N 0.027 119.067 119.070 -0.050 0.000 2.357 56 H HA -0.030 4.523 4.556 -0.005 0.000 0.301 56 H C 2.320 177.674 175.328 0.043 0.000 1.082 56 H CA 1.060 57.095 56.048 -0.021 0.000 1.342 56 H CB 0.026 29.747 29.762 -0.069 0.000 1.389 56 H HN -0.014 nan 8.280 nan 0.000 0.511 57 V N 1.289 121.295 119.914 0.154 0.000 2.427 57 V HA -0.210 3.907 4.120 -0.006 0.000 0.248 57 V C 2.599 178.883 176.094 0.317 0.000 1.051 57 V CA 1.689 64.114 62.300 0.208 0.000 1.048 57 V CB -0.376 31.519 31.823 0.121 0.000 0.666 57 V HN 0.326 nan 8.190 nan 0.000 0.456 58 K N 0.393 120.889 120.400 0.160 0.000 2.057 58 K HA -0.233 4.083 4.320 -0.006 0.000 0.207 58 K C 2.376 179.076 176.600 0.167 0.000 1.049 58 K CA 1.775 58.141 56.287 0.130 0.000 0.931 58 K CB -0.161 32.360 32.500 0.035 0.000 0.714 58 K HN 0.300 nan 8.250 nan 0.000 0.440 59 R N -0.448 120.126 120.500 0.124 0.000 2.115 59 R HA -0.132 4.205 4.340 -0.006 0.000 0.230 59 R C 2.170 178.564 176.300 0.156 0.000 1.111 59 R CA 1.221 57.377 56.100 0.093 0.000 0.976 59 R CB -0.313 30.006 30.300 0.031 0.000 0.870 59 R HN 0.228 nan 8.270 nan 0.000 0.445 60 F N 0.186 120.179 119.950 0.071 0.000 2.069 60 F HA -0.235 4.289 4.527 -0.006 0.000 0.298 60 F C 1.391 177.179 175.800 -0.019 0.000 1.113 60 F CA 1.629 59.640 58.000 0.018 0.000 1.214 60 F CB -0.468 38.545 39.000 0.023 0.000 0.978 60 F HN 0.006 nan 8.300 nan 0.000 0.474 61 Y N 0.343 120.696 120.300 0.088 0.000 2.293 61 Y HA -0.144 4.403 4.550 -0.005 0.000 0.291 61 Y C 2.313 178.177 175.900 -0.060 0.000 1.137 61 Y CA 1.821 59.908 58.100 -0.021 0.000 1.202 61 Y CB -1.103 37.395 38.460 0.063 0.000 0.990 61 Y HN 0.180 nan 8.280 nan 0.000 0.537 62 N N -0.828 117.937 118.700 0.109 0.000 2.142 62 N HA -0.167 4.569 4.740 -0.006 0.000 0.186 62 N C 1.887 177.379 175.510 -0.031 0.000 1.023 62 N CA 1.244 54.315 53.050 0.034 0.000 0.852 62 N CB -0.151 38.352 38.487 0.027 0.000 0.998 62 N HN 0.137 nan 8.380 nan 0.000 0.424 63 S N 0.684 116.341 115.700 -0.072 0.000 2.368 63 S HA -0.119 4.347 4.470 -0.006 0.000 0.225 63 S C 2.141 176.654 174.600 -0.145 0.000 1.030 63 S CA 1.065 59.198 58.200 -0.111 0.000 0.999 63 S CB -0.296 62.820 63.200 -0.141 0.000 0.844 63 S HN 0.456 nan 8.310 nan 0.000 0.459 64 A N 1.754 124.436 122.820 -0.230 0.000 1.908 64 A HA -0.174 4.143 4.320 -0.006 0.000 0.218 64 A C 2.022 179.540 177.584 -0.111 0.000 1.181 64 A CA 1.893 53.797 52.037 -0.222 0.000 0.627 64 A CB -0.555 18.246 19.000 -0.331 0.000 0.818 64 A HN 0.487 nan 8.150 nan 0.000 0.445 65 K N -0.163 120.196 120.400 -0.068 0.000 2.097 65 K HA -0.100 4.216 4.320 -0.006 0.000 0.206 65 K C 1.723 178.300 176.600 -0.039 0.000 1.049 65 K CA 1.529 57.796 56.287 -0.034 0.000 0.933 65 K CB -0.269 32.226 32.500 -0.007 0.000 0.717 65 K HN 0.251 nan 8.250 nan 0.000 0.442 66 V N 1.582 121.467 119.914 -0.047 0.000 2.392 66 V HA -0.226 3.891 4.120 -0.006 0.000 0.249 66 V C 2.030 178.098 176.094 -0.042 0.000 1.059 66 V CA 1.493 63.767 62.300 -0.044 0.000 1.051 66 V CB -0.282 31.511 31.823 -0.051 0.000 0.658 66 V HN 0.352 nan 8.190 nan 0.000 0.455 67 L N -0.825 120.370 121.223 -0.047 0.000 2.592 67 L HA 0.234 4.571 4.340 -0.006 0.000 0.227 67 L C 1.084 177.928 176.870 -0.043 0.000 1.127 67 L CA 0.083 54.900 54.840 -0.038 0.000 0.884 67 L CB -0.198 41.843 42.059 -0.030 0.000 1.065 67 L HN 0.303 nan 8.230 nan 0.000 0.457 68 R N 0.045 120.518 120.500 -0.044 0.000 3.641 68 R HA -0.195 4.142 4.340 -0.006 0.000 0.286 68 R C 0.286 176.555 176.300 -0.052 0.000 1.153 68 R CA 0.566 56.642 56.100 -0.042 0.000 0.775 68 R CB -1.688 28.589 30.300 -0.038 0.000 1.215 68 R HN 0.370 nan 8.270 nan 0.000 0.474 69 M N 1.396 120.957 119.600 -0.064 0.000 2.180 69 M HA 0.140 4.616 4.480 -0.006 0.000 0.358 69 M C -0.100 176.156 176.300 -0.074 0.000 1.233 69 M CA 0.015 55.268 55.300 -0.078 0.000 1.114 69 M CB 0.866 33.408 32.600 -0.096 0.000 1.594 69 M HN -0.079 nan 8.290 nan 0.000 0.467 70 E N 5.612 125.773 120.200 -0.064 0.000 2.146 70 E HA 0.300 4.647 4.350 -0.006 0.000 0.282 70 E C -0.702 175.876 176.600 -0.037 0.000 0.989 70 E CA -0.381 55.995 56.400 -0.039 0.000 0.799 70 E CB 1.194 30.871 29.700 -0.038 0.000 1.088 70 E HN 0.598 nan 8.360 nan 0.000 0.397 71 I N 5.881 126.451 120.570 -0.001 0.000 2.291 71 I HA 0.109 4.276 4.170 -0.006 0.000 0.292 71 I C -1.436 174.763 176.117 0.138 0.000 1.064 71 I CA -2.415 58.919 61.300 0.057 0.000 1.269 71 I CB 0.649 38.610 38.000 -0.065 0.000 1.418 71 I HN 0.130 nan 8.210 nan 0.000 0.485 72 P HA 0.119 nan 4.420 nan 0.000 0.271 72 P C -0.722 176.270 177.300 -0.513 0.000 1.535 72 P CA 0.461 63.428 63.100 -0.221 0.000 0.820 72 P CB -0.300 31.188 31.700 -0.355 0.000 1.606 73 F N -0.148 119.918 119.950 0.193 0.000 2.601 73 F HA 0.559 5.082 4.527 -0.006 0.000 0.309 73 F C 0.263 176.226 175.800 0.271 0.000 1.089 73 F CA -1.379 56.761 58.000 0.234 0.000 0.940 73 F CB 1.246 40.430 39.000 0.307 0.000 1.273 73 F HN -0.194 nan 8.300 nan 0.000 0.450 74 A N 2.674 125.700 122.820 0.343 0.000 2.371 74 A HA 0.506 4.823 4.320 -0.006 0.000 0.257 74 A C -1.949 175.724 177.584 0.147 0.000 1.089 74 A CA -1.277 50.862 52.037 0.171 0.000 0.794 74 A CB 0.238 19.293 19.000 0.091 0.000 1.029 74 A HN 0.602 nan 8.150 nan 0.000 0.488 75 P HA -0.225 nan 4.420 nan 0.000 0.217 75 P C 1.091 178.377 177.300 -0.023 0.000 1.151 75 P CA 1.733 64.730 63.100 -0.172 0.000 0.849 75 P CB 0.143 31.587 31.700 -0.426 0.000 0.787 76 E N 0.347 120.532 120.200 -0.025 0.000 2.153 76 E HA -0.213 4.133 4.350 -0.006 0.000 0.194 76 E C 1.720 178.321 176.600 0.001 0.000 0.988 76 E CA 1.309 57.703 56.400 -0.011 0.000 0.811 76 E CB -1.050 28.650 29.700 -0.000 0.000 0.746 76 E HN 0.467 nan 8.360 nan 0.000 0.466 77 E N 0.580 120.810 120.200 0.049 0.000 2.072 77 E HA -0.100 4.246 4.350 -0.006 0.000 0.190 77 E C 2.154 178.670 176.600 -0.140 0.000 0.982 77 E CA 0.542 56.972 56.400 0.050 0.000 0.803 77 E CB -0.143 29.697 29.700 0.234 0.000 0.755 77 E HN 0.072 nan 8.360 nan 0.000 0.453 78 L N 1.652 122.800 121.223 -0.126 0.000 2.093 78 L HA -0.143 4.193 4.340 -0.006 0.000 0.208 78 L C 1.872 178.550 176.870 -0.321 0.000 1.085 78 L CA 1.713 56.349 54.840 -0.341 0.000 0.755 78 L CB -0.097 41.905 42.059 -0.095 0.000 0.904 78 L HN 0.016 nan 8.230 nan 0.000 0.435 79 E N -0.837 119.265 120.200 -0.162 0.000 2.110 79 E HA -0.274 4.072 4.350 -0.006 0.000 0.193 79 E C 1.976 178.489 176.600 -0.144 0.000 0.988 79 E CA 1.177 57.497 56.400 -0.134 0.000 0.804 79 E CB -0.015 29.643 29.700 -0.070 0.000 0.745 79 E HN 0.470 nan 8.360 nan 0.000 0.458 80 E N 1.021 121.140 120.200 -0.136 0.000 2.072 80 E HA -0.122 4.224 4.350 -0.006 0.000 0.191 80 E C 1.832 178.343 176.600 -0.148 0.000 0.985 80 E CA 1.318 57.660 56.400 -0.096 0.000 0.801 80 E CB -0.197 29.479 29.700 -0.041 0.000 0.750 80 E HN 0.211 nan 8.360 nan 0.000 0.452 81 A N 0.576 123.173 122.820 -0.371 0.000 1.933 81 A HA -0.124 4.193 4.320 -0.006 0.000 0.218 81 A C 2.348 179.750 177.584 -0.304 0.000 1.175 81 A CA 1.499 53.178 52.037 -0.598 0.000 0.628 81 A CB -0.696 17.247 19.000 -1.762 0.000 0.814 81 A HN 0.370 nan 8.150 nan 0.000 0.444 82 I N -0.624 119.760 120.570 -0.310 0.000 2.315 82 I HA -0.262 3.904 4.170 -0.006 0.000 0.248 82 I C 2.408 178.471 176.117 -0.090 0.000 1.117 82 I CA 1.532 62.713 61.300 -0.199 0.000 1.404 82 I CB -0.217 37.646 38.000 -0.228 0.000 1.071 82 I HN 0.295 nan 8.210 nan 0.000 0.419 83 K N 0.310 120.665 120.400 -0.074 0.000 2.097 83 K HA -0.131 4.185 4.320 -0.006 0.000 0.205 83 K C 2.033 178.632 176.600 -0.002 0.000 1.050 83 K CA 0.942 57.210 56.287 -0.031 0.000 0.938 83 K CB -0.055 32.430 32.500 -0.025 0.000 0.718 83 K HN 0.215 nan 8.250 nan 0.000 0.442 84 E N 0.731 120.949 120.200 0.030 0.000 2.106 84 E HA -0.137 4.210 4.350 -0.006 0.000 0.192 84 E C 2.069 178.673 176.600 0.007 0.000 0.984 84 E CA 0.706 57.122 56.400 0.026 0.000 0.806 84 E CB -0.235 29.555 29.700 0.151 0.000 0.750 84 E HN 0.063 nan 8.360 nan 0.000 0.458 85 V N 0.768 120.825 119.914 0.238 0.000 2.594 85 V HA -0.179 3.938 4.120 -0.006 0.000 0.253 85 V C 2.152 178.312 176.094 0.110 0.000 1.069 85 V CA 1.051 63.529 62.300 0.295 0.000 1.082 85 V CB -0.040 31.974 31.823 0.318 0.000 0.680 85 V HN 0.014 nan 8.190 nan 0.000 0.469 86 V N 1.878 121.838 119.914 0.076 0.000 2.273 86 V HA -0.176 3.941 4.120 -0.006 0.000 0.242 86 V C 2.668 178.752 176.094 -0.016 0.000 1.035 86 V CA 2.357 64.718 62.300 0.100 0.000 1.013 86 V CB -0.837 31.028 31.823 0.070 0.000 0.652 86 V HN 0.675 nan 8.190 nan 0.000 0.452 87 R N 0.671 121.141 120.500 -0.049 0.000 2.115 87 R HA -0.064 4.272 4.340 -0.006 0.000 0.226 87 R C 2.237 178.442 176.300 -0.157 0.000 1.100 87 R CA 1.175 57.227 56.100 -0.081 0.000 0.980 87 R CB -0.539 29.728 30.300 -0.055 0.000 0.875 87 R HN 0.358 nan 8.270 nan 0.000 0.445 88 R N 0.548 120.908 120.500 -0.234 0.000 2.148 88 R HA 0.053 4.390 4.340 -0.006 0.000 0.227 88 R C 1.198 177.327 176.300 -0.285 0.000 1.103 88 R CA 1.069 56.987 56.100 -0.304 0.000 0.983 88 R CB -0.125 29.844 30.300 -0.552 0.000 0.874 88 R HN 0.342 nan 8.270 nan 0.000 0.451 89 N N -0.383 118.099 118.700 -0.363 0.000 2.280 89 N HA 0.028 4.764 4.740 -0.006 0.000 0.192 89 N C 0.570 175.738 175.510 -0.569 0.000 1.109 89 N CA 0.809 53.519 53.050 -0.566 0.000 0.855 89 N CB 1.328 39.191 38.487 -1.041 0.000 0.974 89 N HN 0.318 nan 8.380 nan 0.000 0.482 90 G N 1.050 109.660 108.800 -0.315 0.000 2.198 90 G HA2 -0.301 3.656 3.960 -0.006 0.000 0.260 90 G HA3 -0.301 3.656 3.960 -0.006 0.000 0.260 90 G C -0.227 174.662 174.900 -0.018 0.000 1.025 90 G CA 0.040 45.056 45.100 -0.139 0.000 0.769 90 G HN 0.438 nan 8.290 nan 0.000 0.507 91 Y N -0.917 119.393 120.300 0.015 0.000 2.301 91 Y HA 0.510 5.057 4.550 -0.006 0.000 0.328 91 Y C 1.814 177.723 175.900 0.015 0.000 1.242 91 Y CA -0.691 57.423 58.100 0.022 0.000 1.323 91 Y CB 0.798 39.268 38.460 0.016 0.000 1.266 91 Y HN 0.122 nan 8.280 nan 0.000 0.527 92 R N 0.080 120.703 120.500 0.204 0.000 2.081 92 R HA 0.202 4.539 4.340 -0.006 0.000 0.158 92 R C -0.354 175.976 176.300 0.051 0.000 1.886 92 R CA -0.182 55.984 56.100 0.110 0.000 1.479 92 R CB -0.156 30.203 30.300 0.098 0.000 1.254 92 R HN 0.353 nan 8.270 nan 0.000 0.475 93 S N 1.412 117.127 115.700 0.026 0.000 2.430 93 S HA 0.383 4.849 4.470 -0.006 0.000 0.289 93 S C -0.175 174.376 174.600 -0.081 0.000 1.143 93 S CA -0.710 57.451 58.200 -0.065 0.000 1.067 93 S CB 0.636 63.825 63.200 -0.017 0.000 0.964 93 S HN 0.495 nan 8.310 nan 0.000 0.485 94 C N 2.454 121.644 119.300 -0.183 0.000 3.332 94 C HA 0.750 5.207 4.460 -0.006 0.000 0.329 94 C C -1.380 173.464 174.990 -0.243 0.000 1.434 94 C CA -1.253 57.635 59.018 -0.216 0.000 1.314 94 C CB 0.331 27.833 27.740 -0.396 0.000 1.664 94 C HN 0.753 nan 8.230 nan 0.000 0.457 95 Y N 0.791 120.816 120.300 -0.457 0.000 2.352 95 Y HA 0.820 5.367 4.550 -0.005 0.000 0.339 95 Y C -0.514 174.934 175.900 -0.752 0.000 0.992 95 Y CA -1.033 56.740 58.100 -0.545 0.000 1.100 95 Y CB 0.966 39.162 38.460 -0.440 0.000 1.192 95 Y HN 0.721 nan 8.280 nan 0.000 0.458 96 I N 6.549 126.530 120.570 -0.981 0.000 2.378 96 I HA 0.427 4.594 4.170 -0.006 0.000 0.291 96 I C -0.748 174.903 176.117 -0.776 0.000 0.992 96 I CA -0.925 59.946 61.300 -0.716 0.000 1.154 96 I CB 1.639 39.356 38.000 -0.473 0.000 1.315 96 I HN 0.443 nan 8.210 nan 0.000 0.448 97 R N 8.247 128.468 120.500 -0.465 0.000 2.363 97 R HA 0.516 4.852 4.340 -0.006 0.000 0.297 97 R C -2.915 173.350 176.300 -0.058 0.000 1.208 97 R CA -2.159 53.828 56.100 -0.189 0.000 1.121 97 R CB 0.727 31.061 30.300 0.056 0.000 1.124 97 R HN 0.173 nan 8.270 nan 0.000 0.561 98 P HA 0.294 nan 4.420 nan 0.000 0.282 98 P C -1.427 175.952 177.300 0.132 0.000 1.249 98 P CA -0.611 62.383 63.100 -0.177 0.000 0.806 98 P CB 1.217 32.529 31.700 -0.646 0.000 0.984 99 L N 2.104 123.519 121.223 0.319 0.000 2.493 99 L HA 0.787 5.124 4.340 -0.006 0.000 0.265 99 L C -1.574 175.727 176.870 0.718 0.000 0.954 99 L CA -0.629 54.551 54.840 0.567 0.000 0.844 99 L CB 1.771 44.066 42.059 0.394 0.000 1.302 99 L HN 0.427 nan 8.230 nan 0.000 0.405 100 A N 4.020 127.228 122.820 0.647 0.000 2.343 100 A HA 0.861 5.177 4.320 -0.006 0.000 0.316 100 A C -1.731 176.099 177.584 0.410 0.000 1.104 100 A CA -0.336 51.938 52.037 0.394 0.000 0.768 100 A CB 0.651 19.688 19.000 0.062 0.000 1.213 100 A HN 0.946 nan 8.150 nan 0.000 0.456 101 W N 1.964 123.331 121.300 0.111 0.000 3.107 101 W HA 0.731 5.389 4.660 -0.004 0.000 0.331 101 W C -1.104 175.466 176.519 0.084 0.000 1.204 101 W CA -1.267 56.139 57.345 0.101 0.000 1.184 101 W CB 1.025 30.553 29.460 0.115 0.000 1.421 101 W HN 0.357 nan 8.180 nan 0.000 0.544 102 M N 3.629 123.359 119.600 0.218 0.000 2.188 102 M HA 0.307 4.783 4.480 -0.006 0.000 0.354 102 M C 0.671 177.090 176.300 0.200 0.000 1.342 102 M CA -0.118 55.233 55.300 0.086 0.000 1.117 102 M CB 0.120 32.758 32.600 0.063 0.000 1.670 102 M HN 0.874 nan 8.290 nan 0.000 0.466 103 G N 2.153 110.975 108.800 0.037 0.000 2.489 103 G HA2 0.466 4.423 3.960 -0.006 0.000 0.271 103 G HA3 0.466 4.423 3.960 -0.006 0.000 0.271 103 G C 0.178 175.177 174.900 0.165 0.000 1.427 103 G CA -0.096 45.076 45.100 0.120 0.000 1.057 103 G HN 0.810 nan 8.290 nan 0.000 0.532 104 A N -1.071 121.826 122.820 0.129 0.000 2.640 104 A HA 0.321 4.638 4.320 -0.006 0.000 0.282 104 A C 1.725 179.347 177.584 0.063 0.000 1.357 104 A CA -0.010 52.087 52.037 0.100 0.000 0.946 104 A CB -0.176 18.880 19.000 0.093 0.000 1.065 104 A HN 0.567 nan 8.150 nan 0.000 0.541 105 K N -0.036 120.395 120.400 0.051 0.000 2.097 105 K HA 0.178 4.495 4.320 -0.006 0.000 0.205 105 K C 0.717 177.340 176.600 0.039 0.000 1.050 105 K CA 1.223 57.527 56.287 0.029 0.000 0.938 105 K CB -0.017 32.487 32.500 0.007 0.000 0.718 105 K HN 0.568 nan 8.250 nan 0.000 0.442 106 A N -0.117 122.745 122.820 0.069 0.000 2.601 106 A HA 0.495 4.811 4.320 -0.006 0.000 0.291 106 A C -0.922 176.756 177.584 0.158 0.000 1.075 106 A CA -0.698 51.388 52.037 0.082 0.000 0.671 106 A CB 0.888 19.927 19.000 0.066 0.000 1.277 106 A HN 0.091 nan 8.150 nan 0.000 0.417 107 L N 1.406 122.706 121.223 0.128 0.000 3.110 107 L HA 0.331 4.667 4.340 -0.006 0.000 0.266 107 L C 1.093 178.097 176.870 0.223 0.000 1.257 107 L CA -0.052 54.895 54.840 0.179 0.000 1.038 107 L CB 0.498 42.542 42.059 -0.024 0.000 1.395 107 L HN 0.892 nan 8.230 nan 0.000 0.566 108 G N -0.526 108.375 108.800 0.168 0.000 2.503 108 G HA2 0.231 4.187 3.960 -0.006 0.000 0.257 108 G HA3 0.231 4.187 3.960 -0.006 0.000 0.257 108 G C 0.893 175.806 174.900 0.023 0.000 1.214 108 G CA -0.336 44.803 45.100 0.066 0.000 0.839 108 G HN -0.076 nan 8.290 nan 0.000 0.559 109 V N 1.565 121.350 119.914 -0.215 0.000 2.490 109 V HA -0.099 4.017 4.120 -0.006 0.000 0.250 109 V C 1.406 177.483 176.094 -0.029 0.000 1.061 109 V CA 1.331 63.366 62.300 -0.442 0.000 1.064 109 V CB -0.526 31.033 31.823 -0.440 0.000 0.670 109 V HN 0.696 nan 8.190 nan 0.000 0.461 110 N N 1.040 119.740 118.700 0.000 0.000 2.452 110 N HA 0.059 4.795 4.740 -0.006 0.000 0.266 110 N C -1.491 173.995 175.510 -0.040 0.000 1.209 110 N CA -1.374 51.671 53.050 -0.009 0.000 0.929 110 N CB 1.486 39.958 38.487 -0.024 0.000 1.063 110 N HN 0.280 nan 8.380 nan 0.000 0.472 111 P HA 0.003 nan 4.420 nan 0.000 0.240 111 P C 1.542 178.696 177.300 -0.244 0.000 1.190 111 P CA 0.324 63.155 63.100 -0.448 0.000 0.781 111 P CB 0.503 31.961 31.700 -0.403 0.000 0.931 112 L N 0.336 121.479 121.223 -0.133 0.000 2.043 112 L HA -0.126 4.211 4.340 -0.006 0.000 0.212 112 L C -0.306 176.513 176.870 -0.085 0.000 1.075 112 L CA 2.087 56.872 54.840 -0.093 0.000 0.752 112 L CB -2.484 39.538 42.059 -0.061 0.000 0.891 112 L HN 0.069 nan 8.230 nan 0.000 0.432 113 P HA -0.093 nan 4.420 nan 0.000 0.225 113 P C 0.614 177.878 177.300 -0.060 0.000 1.148 113 P CA 1.084 64.153 63.100 -0.053 0.000 0.779 113 P CB -0.062 31.620 31.700 -0.030 0.000 0.780 114 N N -1.848 116.794 118.700 -0.098 0.000 2.412 114 N HA -0.011 4.726 4.740 -0.006 0.000 0.184 114 N C 0.458 175.913 175.510 -0.093 0.000 1.101 114 N CA 0.179 53.175 53.050 -0.092 0.000 0.881 114 N CB -0.506 37.900 38.487 -0.136 0.000 0.969 114 N HN 0.076 nan 8.380 nan 0.000 0.459 115 N N 1.958 120.601 118.700 -0.094 0.000 2.416 115 N HA 0.071 4.808 4.740 -0.006 0.000 0.246 115 N C -2.258 173.204 175.510 -0.079 0.000 1.260 115 N CA -0.475 52.522 53.050 -0.088 0.000 0.897 115 N CB 0.361 38.802 38.487 -0.076 0.000 1.110 115 N HN 0.161 nan 8.380 nan 0.000 0.439 116 P HA 0.204 nan 4.420 nan 0.000 0.276 116 P C -0.989 176.237 177.300 -0.122 0.000 1.252 116 P CA -0.482 62.561 63.100 -0.094 0.000 0.802 116 P CB 0.662 32.305 31.700 -0.095 0.000 1.035 117 A N 1.509 124.253 122.820 -0.125 0.000 2.366 117 A HA 0.196 4.513 4.320 -0.006 0.000 0.249 117 A C 0.349 177.771 177.584 -0.269 0.000 1.084 117 A CA -0.310 51.611 52.037 -0.194 0.000 0.794 117 A CB -0.253 18.660 19.000 -0.145 0.000 1.034 117 A HN 0.572 nan 8.150 nan 0.000 0.491 118 E N -0.463 119.379 120.200 -0.597 0.000 2.283 118 E HA 0.529 4.876 4.350 -0.006 0.000 0.271 118 E C -1.072 175.077 176.600 -0.751 0.000 1.031 118 E CA -0.543 55.379 56.400 -0.796 0.000 0.868 118 E CB 1.613 30.483 29.700 -1.384 0.000 1.094 118 E HN 0.365 nan 8.360 nan 0.000 0.401 119 V N 2.305 122.022 119.914 -0.329 0.000 2.925 119 V HA 0.520 4.637 4.120 -0.006 0.000 0.311 119 V C -0.594 175.636 176.094 0.226 0.000 1.104 119 V CA -0.943 61.406 62.300 0.080 0.000 0.954 119 V CB 1.533 33.512 31.823 0.260 0.000 1.022 119 V HN 0.745 nan 8.190 nan 0.000 0.427 120 M N 3.547 123.432 119.600 0.474 0.000 2.520 120 M HA 0.930 5.407 4.480 -0.006 0.000 0.283 120 M C -1.991 174.508 176.300 0.332 0.000 1.237 120 M CA -0.581 54.972 55.300 0.421 0.000 0.885 120 M CB 2.302 35.158 32.600 0.427 0.000 1.727 120 M HN 0.182 nan 8.290 nan 0.000 0.468 121 V N 1.948 122.026 119.914 0.273 0.000 2.525 121 V HA 0.981 5.097 4.120 -0.006 0.000 0.299 121 V C -0.525 175.645 176.094 0.126 0.000 1.034 121 V CA -0.227 62.125 62.300 0.086 0.000 0.863 121 V CB 1.070 32.825 31.823 -0.112 0.000 0.999 121 V HN 1.206 nan 8.190 nan 0.000 0.423 122 A N 3.749 126.641 122.820 0.121 0.000 2.386 122 A HA 1.085 5.402 4.320 -0.006 0.000 0.308 122 A C -0.387 177.257 177.584 0.099 0.000 1.128 122 A CA -0.186 51.974 52.037 0.205 0.000 0.789 122 A CB 2.105 21.290 19.000 0.308 0.000 1.325 122 A HN 1.693 nan 8.150 nan 0.000 0.437 123 A N -0.396 122.549 122.820 0.210 0.000 2.606 123 A HA 0.856 5.172 4.320 -0.006 0.000 0.293 123 A C -1.591 176.121 177.584 0.214 0.000 1.082 123 A CA -0.270 51.747 52.037 -0.033 0.000 0.685 123 A CB 0.808 19.841 19.000 0.054 0.000 1.284 123 A HN 2.073 nan 8.150 nan 0.000 0.408 124 W N 0.193 121.421 121.300 -0.120 0.000 3.213 124 W HA 0.713 5.371 4.660 -0.003 0.000 0.318 124 W C -0.566 175.658 176.519 -0.491 0.000 1.248 124 W CA -0.648 56.510 57.345 -0.312 0.000 1.187 124 W CB 0.571 29.998 29.460 -0.055 0.000 1.403 124 W HN 0.902 nan 8.180 nan 0.000 0.556 125 E N 2.826 122.817 120.200 -0.348 0.000 2.481 125 E HA -0.087 4.260 4.350 -0.006 0.000 0.263 125 E C -0.229 176.419 176.600 0.080 0.000 0.992 125 E CA -0.055 56.229 56.400 -0.194 0.000 0.938 125 E CB 0.756 30.432 29.700 -0.040 0.000 0.933 125 E HN 0.554 nan 8.360 nan 0.000 0.453 139 A N 0.795 123.643 122.820 0.047 0.000 2.351 139 A HA 0.802 5.119 4.320 -0.006 0.000 0.257 139 A C 0.478 178.072 177.584 0.017 0.000 1.087 139 A CA -0.260 51.799 52.037 0.037 0.000 0.798 139 A CB 0.530 19.556 19.000 0.044 0.000 1.033 139 A HN 0.658 nan 8.150 nan 0.000 0.488 140 R N 1.074 121.570 120.500 -0.007 0.000 2.338 140 R HA 0.576 4.913 4.340 -0.006 0.000 0.317 140 R C -1.074 175.157 176.300 -0.115 0.000 0.968 140 R CA -0.282 55.778 56.100 -0.067 0.000 0.849 140 R CB 1.165 31.425 30.300 -0.066 0.000 1.128 140 R HN 0.659 nan 8.270 nan 0.000 0.448 141 L N 3.847 124.981 121.223 -0.149 0.000 2.322 141 L HA 0.674 5.010 4.340 -0.006 0.000 0.269 141 L C -0.196 176.523 176.870 -0.252 0.000 1.012 141 L CA -1.080 53.674 54.840 -0.143 0.000 0.815 141 L CB 1.690 43.707 42.059 -0.069 0.000 1.295 141 L HN 0.479 nan 8.230 nan 0.000 0.438 142 I N 0.001 120.455 120.570 -0.193 0.000 2.619 142 I HA 0.221 4.388 4.170 -0.006 0.000 0.292 142 I C -0.336 175.731 176.117 -0.082 0.000 1.100 142 I CA -0.429 60.747 61.300 -0.207 0.000 1.043 142 I CB 2.662 40.532 38.000 -0.216 0.000 1.239 142 I HN 0.534 nan 8.210 nan 0.000 0.420 143 T N 3.715 118.238 114.554 -0.052 0.000 2.834 143 T HA 0.068 4.415 4.350 -0.006 0.000 0.298 143 T C 0.249 174.949 174.700 -0.001 0.000 0.966 143 T CA 0.154 62.241 62.100 -0.021 0.000 1.141 143 T CB 0.848 69.709 68.868 -0.012 0.000 0.905 143 T HN 0.564 nan 8.240 nan 0.000 0.535 144 S N 1.593 117.303 115.700 0.017 0.000 2.603 144 S HA 0.192 4.659 4.470 -0.006 0.000 0.268 144 S C 1.448 176.063 174.600 0.026 0.000 1.317 144 S CA -0.493 57.744 58.200 0.062 0.000 1.012 144 S CB 0.449 63.719 63.200 0.116 0.000 0.926 144 S HN 0.792 nan 8.310 nan 0.000 0.539 145 S N 2.032 117.735 115.700 0.004 0.000 2.575 145 S HA 0.191 4.658 4.470 -0.006 0.000 0.215 145 S C -0.376 174.036 174.600 -0.313 0.000 0.966 145 S CA -0.595 57.509 58.200 -0.160 0.000 0.911 145 S CB -0.244 62.819 63.200 -0.227 0.000 0.780 145 S HN 0.652 nan 8.310 nan 0.000 0.514 146 W N 1.862 123.146 121.300 -0.027 0.000 2.429 146 W HA 0.739 5.395 4.660 -0.006 0.000 0.314 146 W C 0.166 176.648 176.519 -0.062 0.000 1.062 146 W CA -0.827 56.497 57.345 -0.034 0.000 1.211 146 W CB 1.122 30.565 29.460 -0.029 0.000 1.305 146 W HN 0.170 nan 8.180 nan 0.000 0.476 147 A N 3.550 126.440 122.820 0.116 0.000 2.327 147 A HA 0.651 4.967 4.320 -0.006 0.000 0.283 147 A C -0.029 177.536 177.584 -0.030 0.000 1.127 147 A CA -0.779 51.273 52.037 0.026 0.000 0.810 147 A CB 0.485 19.489 19.000 0.006 0.000 1.066 147 A HN 0.668 nan 8.150 nan 0.000 0.492 148 R N 1.539 121.953 120.500 -0.143 0.000 2.537 148 R HA 0.317 4.654 4.340 -0.006 0.000 0.280 148 R C -0.572 175.549 176.300 -0.297 0.000 1.058 148 R CA -0.201 55.654 56.100 -0.408 0.000 1.057 148 R CB -0.420 29.660 30.300 -0.366 0.000 0.973 148 R HN 0.573 nan 8.270 nan 0.000 0.438 149 F N 3.445 123.412 119.950 0.029 0.000 2.607 149 F HA 0.315 4.839 4.527 -0.006 0.000 0.374 149 F C -1.949 173.863 175.800 0.020 0.000 1.104 149 F CA -2.743 55.274 58.000 0.028 0.000 1.296 149 F CB -0.756 38.252 39.000 0.015 0.000 1.085 149 F HN 0.455 nan 8.300 nan 0.000 0.584 150 P HA 0.120 nan 4.420 nan 0.000 0.270 150 P C 0.262 177.658 177.300 0.160 0.000 1.223 150 P CA 0.245 63.437 63.100 0.153 0.000 0.785 150 P CB 0.784 32.547 31.700 0.105 0.000 0.923 151 A N 2.320 125.205 122.820 0.108 0.000 2.216 151 A HA -0.135 4.182 4.320 -0.006 0.000 0.214 151 A C 1.112 178.718 177.584 0.036 0.000 1.160 151 A CA 1.283 53.365 52.037 0.075 0.000 0.725 151 A CB -1.079 17.953 19.000 0.054 0.000 0.784 151 A HN 0.686 nan 8.150 nan 0.000 0.472 152 N N -1.098 117.625 118.700 0.038 0.000 2.282 152 N HA 0.154 4.891 4.740 -0.006 0.000 0.240 152 N C 0.379 175.897 175.510 0.014 0.000 1.182 152 N CA 0.525 53.585 53.050 0.017 0.000 0.874 152 N CB 0.261 38.759 38.487 0.019 0.000 1.126 152 N HN 0.124 nan 8.380 nan 0.000 0.516 153 V N -0.593 119.333 119.914 0.020 0.000 2.948 153 V HA 0.396 4.513 4.120 -0.006 0.000 0.234 153 V C 0.308 176.362 176.094 -0.067 0.000 1.205 153 V CA 0.756 63.066 62.300 0.016 0.000 1.234 153 V CB 0.189 32.063 31.823 0.086 0.000 1.020 153 V HN 0.180 nan 8.190 nan 0.000 0.491 154 M N 1.343 120.841 119.600 -0.171 0.000 2.501 154 M HA 0.435 4.912 4.480 -0.006 0.000 0.293 154 M C -3.042 173.012 176.300 -0.411 0.000 1.192 154 M CA -1.953 53.081 55.300 -0.443 0.000 0.886 154 M CB 2.036 34.009 32.600 -1.045 0.000 1.710 154 M HN -0.057 nan 8.290 nan 0.000 0.457 155 P HA 0.159 nan 4.420 nan 0.000 0.260 155 P C 0.778 177.979 177.300 -0.165 0.000 1.651 155 P CA 0.120 63.113 63.100 -0.178 0.000 1.139 155 P CB -0.281 31.346 31.700 -0.122 0.000 1.756 156 G N 3.650 112.423 108.800 -0.045 0.000 2.625 156 G HA2 -0.170 3.786 3.960 -0.006 0.000 0.214 156 G HA3 -0.170 3.786 3.960 -0.006 0.000 0.214 156 G C 1.259 176.213 174.900 0.091 0.000 1.132 156 G CA 0.209 45.412 45.100 0.173 0.000 0.782 156 G HN 0.308 nan 8.290 nan 0.000 0.538 157 K N 0.249 120.659 120.400 0.017 0.000 2.404 157 K HA 0.349 4.665 4.320 -0.006 0.000 0.194 157 K C 0.817 177.404 176.600 -0.021 0.000 1.023 157 K CA 0.192 56.470 56.287 -0.015 0.000 1.094 157 K CB 0.715 33.189 32.500 -0.044 0.000 0.841 157 K HN 0.284 nan 8.250 nan 0.000 0.523 158 A N 1.122 123.930 122.820 -0.020 0.000 2.354 158 A HA 0.480 4.797 4.320 -0.006 0.000 0.321 158 A C -0.597 176.982 177.584 -0.009 0.000 1.125 158 A CA -0.652 51.365 52.037 -0.032 0.000 0.799 158 A CB 0.990 19.959 19.000 -0.052 0.000 1.293 158 A HN 0.025 nan 8.150 nan 0.000 0.452 159 K N 1.538 121.901 120.400 -0.062 0.000 2.363 159 K HA 0.369 4.686 4.320 -0.006 0.000 0.240 159 K C -1.019 175.518 176.600 -0.105 0.000 1.169 159 K CA -0.111 56.097 56.287 -0.132 0.000 1.131 159 K CB 0.604 32.769 32.500 -0.558 0.000 1.771 159 K HN 0.383 nan 8.250 nan 0.000 0.380 160 V N 1.393 121.370 119.914 0.104 0.000 2.498 160 V HA 0.071 4.188 4.120 -0.006 0.000 0.279 160 V C 1.721 178.038 176.094 0.371 0.000 1.048 160 V CA 0.024 62.414 62.300 0.151 0.000 0.967 160 V CB 1.329 33.182 31.823 0.050 0.000 0.988 160 V HN 0.860 nan 8.190 nan 0.000 0.473 161 G N 4.261 113.303 108.800 0.403 0.000 2.574 161 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.220 161 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.220 161 G C 1.572 176.707 174.900 0.392 0.000 1.173 161 G CA 1.147 46.521 45.100 0.458 0.000 0.772 161 G HN 0.979 nan 8.290 nan 0.000 0.585 162 G N 0.890 109.836 108.800 0.243 0.000 2.475 162 G HA2 -0.281 3.676 3.960 -0.006 0.000 0.220 162 G HA3 -0.281 3.676 3.960 -0.006 0.000 0.220 162 G C 1.725 176.709 174.900 0.140 0.000 1.125 162 G CA 1.241 46.440 45.100 0.164 0.000 0.755 162 G HN 0.441 nan 8.290 nan 0.000 0.565 163 N N 0.196 118.961 118.700 0.109 0.000 2.137 163 N HA -0.118 4.619 4.740 -0.006 0.000 0.190 163 N C 1.483 177.030 175.510 0.060 0.000 1.017 163 N CA 0.863 53.898 53.050 -0.025 0.000 0.859 163 N CB -0.481 37.898 38.487 -0.180 0.000 1.002 163 N HN 0.487 nan 8.380 nan 0.000 0.428 164 Y N -0.056 120.386 120.300 0.237 0.000 2.632 164 Y HA 0.058 4.605 4.550 -0.006 0.000 0.301 164 Y C 1.971 177.931 175.900 0.099 0.000 1.172 164 Y CA -0.053 58.168 58.100 0.202 0.000 1.328 164 Y CB -0.179 38.423 38.460 0.237 0.000 1.016 164 Y HN -0.128 nan 8.280 nan 0.000 0.529 165 V N 0.271 120.265 119.914 0.134 0.000 2.453 165 V HA -0.274 3.842 4.120 -0.006 0.000 0.247 165 V C 2.400 178.441 176.094 -0.087 0.000 1.048 165 V CA 1.900 64.209 62.300 0.016 0.000 1.049 165 V CB -0.427 31.399 31.823 0.006 0.000 0.672 165 V HN 0.577 nan 8.190 nan 0.000 0.457 166 N N 0.087 118.775 118.700 -0.019 0.000 2.120 166 N HA -0.159 4.578 4.740 -0.006 0.000 0.188 166 N C 1.928 177.352 175.510 -0.143 0.000 1.024 166 N CA 1.853 54.847 53.050 -0.093 0.000 0.852 166 N CB 0.071 38.588 38.487 0.050 0.000 1.003 166 N HN 0.427 nan 8.380 nan 0.000 0.424 167 S N 0.592 116.248 115.700 -0.074 0.000 2.368 167 S HA -0.018 4.449 4.470 -0.006 0.000 0.224 167 S C 2.125 176.719 174.600 -0.010 0.000 1.029 167 S CA 1.031 59.215 58.200 -0.027 0.000 0.988 167 S CB -0.301 62.945 63.200 0.076 0.000 0.838 167 S HN 0.564 nan 8.310 nan 0.000 0.462 168 A N 1.547 124.363 122.820 -0.006 0.000 1.877 168 A HA -0.018 4.299 4.320 -0.006 0.000 0.216 168 A C 2.121 179.629 177.584 -0.128 0.000 1.186 168 A CA 1.176 53.192 52.037 -0.035 0.000 0.620 168 A CB -0.785 18.200 19.000 -0.025 0.000 0.822 168 A HN 0.441 nan 8.150 nan 0.000 0.443 169 L N -0.808 120.243 121.223 -0.286 0.000 2.042 169 L HA -0.223 4.114 4.340 -0.006 0.000 0.210 169 L C 3.111 179.803 176.870 -0.295 0.000 1.076 169 L CA 1.175 55.718 54.840 -0.494 0.000 0.749 169 L CB -0.524 40.786 42.059 -1.249 0.000 0.893 169 L HN 0.454 nan 8.230 nan 0.000 0.432 170 A N -0.085 122.621 122.820 -0.190 0.000 1.898 170 A HA -0.238 4.079 4.320 -0.006 0.000 0.216 170 A C 2.294 179.897 177.584 0.032 0.000 1.181 170 A CA 1.904 53.954 52.037 0.022 0.000 0.620 170 A CB -0.386 18.633 19.000 0.033 0.000 0.819 170 A HN 0.219 nan 8.150 nan 0.000 0.442 171 K N -0.175 120.228 120.400 0.004 0.000 2.057 171 K HA -0.026 4.291 4.320 -0.006 0.000 0.207 171 K C 1.965 178.578 176.600 0.021 0.000 1.049 171 K CA 1.912 58.212 56.287 0.021 0.000 0.931 171 K CB -0.456 32.059 32.500 0.025 0.000 0.714 171 K HN 0.487 nan 8.250 nan 0.000 0.440 172 M N 0.260 119.864 119.600 0.006 0.000 2.108 172 M HA -0.188 4.289 4.480 -0.006 0.000 0.261 172 M C 2.244 178.574 176.300 0.050 0.000 1.066 172 M CA 1.978 57.288 55.300 0.017 0.000 1.107 172 M CB -0.383 32.216 32.600 -0.002 0.000 1.356 172 M HN 0.331 nan 8.290 nan 0.000 0.406 173 E N 0.437 120.684 120.200 0.078 0.000 2.051 173 E HA -0.206 4.141 4.350 -0.006 0.000 0.192 173 E C 1.931 178.587 176.600 0.093 0.000 0.991 173 E CA 1.430 57.901 56.400 0.118 0.000 0.799 173 E CB 0.018 29.835 29.700 0.196 0.000 0.748 173 E HN 0.472 nan 8.360 nan 0.000 0.449 174 A N 0.551 123.415 122.820 0.072 0.000 1.877 174 A HA -0.147 4.170 4.320 -0.006 0.000 0.216 174 A C 2.431 180.049 177.584 0.056 0.000 1.186 174 A CA 1.602 53.668 52.037 0.049 0.000 0.620 174 A CB -0.770 18.244 19.000 0.024 0.000 0.822 174 A HN 0.235 nan 8.150 nan 0.000 0.443 175 V N -0.098 119.845 119.914 0.050 0.000 2.343 175 V HA -0.243 3.874 4.120 -0.006 0.000 0.247 175 V C 3.031 179.164 176.094 0.066 0.000 1.051 175 V CA 1.906 64.236 62.300 0.050 0.000 1.036 175 V CB -1.234 30.608 31.823 0.032 0.000 0.654 175 V HN 0.617 nan 8.190 nan 0.000 0.451 176 A N -0.071 122.789 122.820 0.067 0.000 1.972 176 A HA -0.042 4.275 4.320 -0.006 0.000 0.219 176 A C 2.245 179.888 177.584 0.098 0.000 1.169 176 A CA 1.803 53.883 52.037 0.071 0.000 0.635 176 A CB -0.540 18.501 19.000 0.068 0.000 0.810 176 A HN 0.594 nan 8.150 nan 0.000 0.446 177 A N -2.024 120.872 122.820 0.128 0.000 2.238 177 A HA 0.413 4.729 4.320 -0.006 0.000 0.208 177 A C 1.732 179.494 177.584 0.296 0.000 1.177 177 A CA 1.218 53.375 52.037 0.199 0.000 0.804 177 A CB -0.754 18.372 19.000 0.211 0.000 0.823 177 A HN 1.848 nan 8.150 nan 0.000 0.482 178 G N -2.456 106.474 108.800 0.217 0.000 2.144 178 G HA2 0.151 4.108 3.960 -0.006 0.000 0.218 178 G HA3 0.151 4.108 3.960 -0.006 0.000 0.218 178 G C 0.351 175.403 174.900 0.253 0.000 0.988 178 G CA 0.277 45.531 45.100 0.257 0.000 0.659 178 G HN 1.482 nan 8.290 nan 0.000 0.522 179 A N -0.473 122.422 122.820 0.126 0.000 2.248 179 A HA 0.741 5.058 4.320 -0.006 0.000 0.316 179 A C 0.971 178.566 177.584 0.018 0.000 1.101 179 A CA 0.409 52.447 52.037 0.002 0.000 0.875 179 A CB 0.714 19.640 19.000 -0.124 0.000 1.207 179 A HN 0.034 nan 8.150 nan 0.000 0.504 180 D N -0.893 119.506 120.400 -0.002 0.000 2.277 180 D HA 0.138 4.775 4.640 -0.006 0.000 0.209 180 D C 0.127 176.436 176.300 0.015 0.000 0.970 180 D CA 1.115 55.124 54.000 0.015 0.000 0.874 180 D CB 0.573 41.385 40.800 0.019 0.000 0.982 180 D HN 0.563 nan 8.370 nan 0.000 0.504 181 E N -0.570 119.631 120.200 0.001 0.000 2.423 181 E HA 0.561 4.908 4.350 -0.006 0.000 0.280 181 E C -1.818 174.780 176.600 -0.004 0.000 1.030 181 E CA -0.860 55.547 56.400 0.012 0.000 0.812 181 E CB 1.758 31.474 29.700 0.028 0.000 1.313 181 E HN -0.073 nan 8.360 nan 0.000 0.456 182 A N 2.272 125.098 122.820 0.011 0.000 2.312 182 A HA 0.709 5.026 4.320 -0.006 0.000 0.328 182 A C -1.092 176.493 177.584 0.001 0.000 1.158 182 A CA -0.686 51.355 52.037 0.006 0.000 0.821 182 A CB 0.563 19.580 19.000 0.029 0.000 1.170 182 A HN 0.585 nan 8.150 nan 0.000 0.490 183 L N 2.821 124.037 121.223 -0.012 0.000 2.298 183 L HA 0.610 4.946 4.340 -0.006 0.000 0.284 183 L C -1.653 175.204 176.870 -0.021 0.000 1.013 183 L CA -0.739 54.089 54.840 -0.021 0.000 0.824 183 L CB 0.840 42.878 42.059 -0.036 0.000 1.221 183 L HN 0.629 nan 8.230 nan 0.000 0.418 184 L N 5.481 126.688 121.223 -0.027 0.000 2.325 184 L HA 0.505 4.842 4.340 -0.006 0.000 0.279 184 L C -0.149 176.694 176.870 -0.045 0.000 1.054 184 L CA -0.028 54.793 54.840 -0.032 0.000 0.804 184 L CB 1.600 43.624 42.059 -0.057 0.000 1.200 184 L HN 0.537 nan 8.230 nan 0.000 0.436 185 L N 1.017 122.215 121.223 -0.041 0.000 2.358 185 L HA 0.507 4.844 4.340 -0.006 0.000 0.268 185 L C -0.292 176.560 176.870 -0.031 0.000 1.032 185 L CA -1.122 53.694 54.840 -0.040 0.000 0.805 185 L CB 1.420 43.446 42.059 -0.056 0.000 1.253 185 L HN 0.638 nan 8.230 nan 0.000 0.452 186 D N -0.864 119.536 120.400 -0.000 0.000 2.433 186 D HA 0.025 4.662 4.640 -0.006 0.000 0.255 186 D C 0.600 176.907 176.300 0.012 0.000 1.226 186 D CA -0.510 53.496 54.000 0.011 0.000 1.015 186 D CB 0.655 41.485 40.800 0.050 0.000 1.091 186 D HN 0.473 nan 8.370 nan 0.000 0.527 187 E N -0.915 119.299 120.200 0.024 0.000 2.265 187 E HA -0.171 4.176 4.350 -0.006 0.000 0.196 187 E C 1.157 177.763 176.600 0.009 0.000 0.996 187 E CA 1.152 57.562 56.400 0.016 0.000 0.832 187 E CB -0.058 29.660 29.700 0.031 0.000 0.756 187 E HN 0.471 nan 8.360 nan 0.000 0.491 188 E N -1.535 118.691 120.200 0.042 0.000 2.435 188 E HA 0.183 4.529 4.350 -0.006 0.000 0.195 188 E C 1.159 177.712 176.600 -0.078 0.000 1.029 188 E CA 0.752 57.177 56.400 0.041 0.000 0.865 188 E CB 0.318 30.121 29.700 0.173 0.000 0.833 188 E HN 0.320 nan 8.360 nan 0.000 0.510 189 G N -0.892 107.855 108.800 -0.089 0.000 2.179 189 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.220 189 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.220 189 G C -0.189 174.540 174.900 -0.286 0.000 0.990 189 G CA -0.285 44.691 45.100 -0.206 0.000 0.646 189 G HN 0.226 nan 8.290 nan 0.000 0.517 190 Y N -0.013 120.246 120.300 -0.069 0.000 2.316 190 Y HA 0.530 5.077 4.550 -0.006 0.000 0.324 190 Y C 1.298 177.143 175.900 -0.091 0.000 1.267 190 Y CA -0.737 57.312 58.100 -0.084 0.000 1.311 190 Y CB 1.186 39.605 38.460 -0.067 0.000 1.267 190 Y HN 0.037 nan 8.280 nan 0.000 0.516 191 V N 2.415 122.370 119.914 0.068 0.000 2.655 191 V HA 0.125 4.242 4.120 -0.006 0.000 0.300 191 V C 0.502 176.598 176.094 0.003 0.000 1.044 191 V CA 0.806 63.098 62.300 -0.014 0.000 1.095 191 V CB 0.455 32.240 31.823 -0.063 0.000 0.952 191 V HN 1.040 nan 8.190 nan 0.000 0.485 192 A N 4.417 127.224 122.820 -0.022 0.000 2.283 192 A HA 0.560 4.876 4.320 -0.006 0.000 0.225 192 A C 0.485 178.047 177.584 -0.035 0.000 2.109 192 A CA 0.596 52.616 52.037 -0.029 0.000 0.889 192 A CB 0.297 19.266 19.000 -0.052 0.000 1.437 192 A HN 0.895 nan 8.150 nan 0.000 0.595 193 E N -2.294 117.882 120.200 -0.041 0.000 2.442 193 E HA 0.506 4.853 4.350 -0.006 0.000 0.278 193 E C -0.004 176.587 176.600 -0.015 0.000 1.082 193 E CA -0.619 55.768 56.400 -0.021 0.000 0.861 193 E CB 0.424 30.119 29.700 -0.008 0.000 1.462 193 E HN 0.545 nan 8.360 nan 0.000 0.458 194 G N -0.157 108.651 108.800 0.015 0.000 2.588 194 G HA2 0.254 4.210 3.960 -0.006 0.000 0.281 194 G HA3 0.254 4.210 3.960 -0.006 0.000 0.281 194 G C 0.860 175.777 174.900 0.028 0.000 1.236 194 G CA 0.010 45.124 45.100 0.025 0.000 0.969 194 G HN 0.606 nan 8.290 nan 0.000 0.504 195 S N -1.664 114.060 115.700 0.040 0.000 2.419 195 S HA 0.088 4.555 4.470 -0.006 0.000 0.233 195 S C 1.542 176.215 174.600 0.121 0.000 1.016 195 S CA 1.323 59.554 58.200 0.051 0.000 0.974 195 S CB 0.040 63.277 63.200 0.061 0.000 0.786 195 S HN 1.401 nan 8.310 nan 0.000 0.492 196 G N 0.987 109.873 108.800 0.144 0.000 4.765 196 G HA2 0.405 4.362 3.960 -0.006 0.000 0.276 196 G HA3 0.405 4.362 3.960 -0.006 0.000 0.276 196 G C -0.470 174.540 174.900 0.182 0.000 0.986 196 G CA -0.308 44.922 45.100 0.216 0.000 0.755 196 G HN 0.526 nan 8.290 nan 0.000 0.391 197 E N 0.016 120.296 120.200 0.134 0.000 2.412 197 E HA 0.274 4.621 4.350 -0.006 0.000 0.279 197 E C -1.425 175.238 176.600 0.105 0.000 0.984 197 E CA -0.912 55.565 56.400 0.128 0.000 0.788 197 E CB 0.804 30.579 29.700 0.125 0.000 1.277 197 E HN 0.050 nan 8.360 nan 0.000 0.455 198 N N 0.357 119.130 118.700 0.122 0.000 2.493 198 N HA 0.420 5.157 4.740 -0.006 0.000 0.275 198 N C -0.551 175.025 175.510 0.110 0.000 1.186 198 N CA -0.613 52.491 53.050 0.090 0.000 0.978 198 N CB 0.843 39.387 38.487 0.095 0.000 1.184 198 N HN 0.256 nan 8.380 nan 0.000 0.487 199 L N 1.674 122.900 121.223 0.005 0.000 2.334 199 L HA 0.585 4.922 4.340 -0.006 0.000 0.273 199 L C -0.920 175.863 176.870 -0.145 0.000 1.013 199 L CA -0.314 54.529 54.840 0.005 0.000 0.816 199 L CB 0.833 42.884 42.059 -0.013 0.000 1.278 199 L HN 0.546 nan 8.230 nan 0.000 0.431 200 F N 1.808 121.517 119.950 -0.402 0.000 2.626 200 F HA 0.641 5.164 4.527 -0.006 0.000 0.311 200 F C -0.142 175.445 175.800 -0.354 0.000 1.088 200 F CA -0.825 56.828 58.000 -0.578 0.000 0.949 200 F CB 2.025 40.143 39.000 -1.469 0.000 1.322 200 F HN 0.328 nan 8.300 nan 0.000 0.461 201 F N -0.807 119.098 119.950 -0.074 0.000 2.645 201 F HA 0.920 5.443 4.527 -0.006 0.000 0.310 201 F C -2.033 173.887 175.800 0.200 0.000 1.102 201 F CA -1.409 56.610 58.000 0.031 0.000 0.952 201 F CB 1.224 40.229 39.000 0.009 0.000 1.326 201 F HN 0.200 nan 8.300 nan 0.000 0.456 202 V N 2.028 122.151 119.914 0.348 0.000 2.656 202 V HA 0.797 4.913 4.120 -0.006 0.000 0.307 202 V C -1.013 175.286 176.094 0.342 0.000 1.051 202 V CA -0.624 61.837 62.300 0.268 0.000 0.893 202 V CB 1.711 33.662 31.823 0.213 0.000 0.999 202 V HN 0.861 nan 8.190 nan 0.000 0.426 203 R N 2.736 123.451 120.500 0.358 0.000 2.510 203 R HA 0.482 4.819 4.340 -0.006 0.000 0.287 203 R C -0.824 175.633 176.300 0.262 0.000 1.084 203 R CA -0.298 55.994 56.100 0.319 0.000 0.934 203 R CB 0.787 31.295 30.300 0.347 0.000 1.201 203 R HN 0.738 nan 8.270 nan 0.000 0.431 204 D N 3.821 124.331 120.400 0.182 0.000 2.689 204 D HA -0.187 4.450 4.640 -0.006 0.000 0.237 204 D C 0.701 177.080 176.300 0.132 0.000 1.148 204 D CA 2.143 56.229 54.000 0.142 0.000 0.656 204 D CB -1.016 39.865 40.800 0.135 0.000 1.050 204 D HN 1.064 nan 8.370 nan 0.000 0.426 205 G N -2.334 106.548 108.800 0.137 0.000 2.212 205 G HA2 -0.343 3.613 3.960 -0.006 0.000 0.266 205 G HA3 -0.343 3.613 3.960 -0.006 0.000 0.266 205 G C 0.438 175.412 174.900 0.123 0.000 0.978 205 G CA 0.383 45.566 45.100 0.140 0.000 0.632 205 G HN 0.624 nan 8.290 nan 0.000 0.537 206 V N 1.876 121.831 119.914 0.069 0.000 2.481 206 V HA 0.572 4.689 4.120 -0.006 0.000 0.286 206 V C 0.822 176.774 176.094 -0.235 0.000 1.042 206 V CA -0.638 61.597 62.300 -0.109 0.000 0.928 206 V CB 1.733 33.418 31.823 -0.231 0.000 0.986 206 V HN 0.299 nan 8.190 nan 0.000 0.462 207 I N 4.786 125.179 120.570 -0.294 0.000 2.342 207 I HA 0.334 4.501 4.170 -0.006 0.000 0.291 207 I C -1.018 174.797 176.117 -0.503 0.000 1.010 207 I CA -0.292 60.868 61.300 -0.234 0.000 1.308 207 I CB 0.802 38.761 38.000 -0.069 0.000 1.400 207 I HN 0.527 nan 8.210 nan 0.000 0.488 208 Y N 5.221 125.287 120.300 -0.389 0.000 2.356 208 Y HA 0.578 5.124 4.550 -0.006 0.000 0.334 208 Y C 0.445 176.039 175.900 -0.510 0.000 0.958 208 Y CA -0.705 57.031 58.100 -0.606 0.000 1.196 208 Y CB 1.538 39.161 38.460 -1.395 0.000 1.137 208 Y HN 0.579 nan 8.280 nan 0.000 0.485 209 A N 3.866 126.492 122.820 -0.323 0.000 2.306 209 A HA 0.659 4.976 4.320 -0.006 0.000 0.314 209 A C -0.840 176.470 177.584 -0.456 0.000 1.164 209 A CA -0.588 51.023 52.037 -0.709 0.000 0.822 209 A CB 0.472 19.071 19.000 -0.668 0.000 1.130 209 A HN 0.676 nan 8.150 nan 0.000 0.496 210 L N 1.871 122.810 121.223 -0.474 0.000 2.417 210 L HA 0.209 4.546 4.340 -0.006 0.000 0.268 210 L C 0.982 177.684 176.870 -0.281 0.000 1.158 210 L CA 0.468 55.160 54.840 -0.246 0.000 0.819 210 L CB 0.387 42.346 42.059 -0.165 0.000 1.112 210 L HN 0.795 nan 8.230 nan 0.000 0.458 211 E N 1.754 121.830 120.200 -0.207 0.000 2.428 211 E HA -0.039 4.308 4.350 -0.006 0.000 0.257 211 E C 0.556 177.039 176.600 -0.195 0.000 1.197 211 E CA -0.325 55.932 56.400 -0.237 0.000 0.974 211 E CB 0.356 29.967 29.700 -0.148 0.000 0.976 211 E HN 0.467 nan 8.360 nan 0.000 0.463 212 H N 0.823 119.851 119.070 -0.069 0.000 2.457 212 H HA -0.131 4.421 4.556 -0.006 0.000 0.294 212 H C 1.811 177.117 175.328 -0.036 0.000 1.064 212 H CA 1.098 57.117 56.048 -0.050 0.000 1.330 212 H CB -0.290 29.453 29.762 -0.032 0.000 1.395 212 H HN 0.707 nan 8.280 nan 0.000 0.541 213 S N 0.473 116.214 115.700 0.070 0.000 4.134 213 S HA -0.328 4.139 4.470 -0.006 0.000 0.538 213 S C 1.759 176.394 174.600 0.057 0.000 1.224 213 S CA 2.962 61.181 58.200 0.032 0.000 3.613 213 S CB -1.442 61.753 63.200 -0.008 0.000 2.065 213 S HN 0.372 nan 8.310 nan 0.000 0.493 214 V N -0.099 119.846 119.914 0.052 0.000 3.514 214 V HA 0.425 4.542 4.120 -0.006 0.000 0.301 214 V C 0.567 176.716 176.094 0.091 0.000 1.346 214 V CA -0.036 62.313 62.300 0.083 0.000 1.156 214 V CB -1.259 30.616 31.823 0.087 0.000 1.029 214 V HN 0.592 nan 8.190 nan 0.000 0.428 215 N N 0.936 119.676 118.700 0.068 0.000 2.413 215 N HA 0.455 5.191 4.740 -0.006 0.000 0.266 215 N C -0.595 174.960 175.510 0.075 0.000 1.238 215 N CA -0.531 52.557 53.050 0.064 0.000 0.972 215 N CB 1.675 40.194 38.487 0.053 0.000 1.210 215 N HN 0.272 nan 8.380 nan 0.000 0.547 216 L N 0.628 121.896 121.223 0.075 0.000 2.371 216 L HA 0.116 4.453 4.340 -0.006 0.000 0.272 216 L C 0.238 177.128 176.870 0.033 0.000 1.124 216 L CA 0.073 54.944 54.840 0.053 0.000 0.816 216 L CB 0.295 42.407 42.059 0.088 0.000 1.129 216 L HN 0.416 nan 8.230 nan 0.000 0.448 217 E N 3.900 124.061 120.200 -0.067 0.000 1.865 217 E HA 0.212 4.559 4.350 -0.006 0.000 0.269 217 E C 0.151 176.751 176.600 -0.001 0.000 1.177 217 E CA -0.210 56.117 56.400 -0.122 0.000 0.932 217 E CB 0.155 29.631 29.700 -0.374 0.000 1.066 217 E HN 0.831 nan 8.360 nan 0.000 0.405 218 G N 2.378 111.225 108.800 0.079 0.000 2.380 218 G HA2 -0.014 3.943 3.960 -0.006 0.000 0.242 218 G HA3 -0.014 3.943 3.960 -0.006 0.000 0.242 218 G C 0.772 175.697 174.900 0.041 0.000 1.298 218 G CA -0.315 44.830 45.100 0.075 0.000 0.878 218 G HN 0.570 nan 8.290 nan 0.000 0.542 219 I N 1.336 121.897 120.570 -0.016 0.000 2.500 219 I HA -0.100 4.067 4.170 -0.006 0.000 0.252 219 I C 2.709 178.820 176.117 -0.009 0.000 1.142 219 I CA 0.943 62.188 61.300 -0.091 0.000 1.451 219 I CB -0.009 37.822 38.000 -0.281 0.000 1.093 219 I HN 0.493 nan 8.210 nan 0.000 0.430 220 T N 0.383 114.975 114.554 0.064 0.000 2.857 220 T HA -0.158 4.188 4.350 -0.006 0.000 0.266 220 T C 1.984 176.707 174.700 0.039 0.000 1.048 220 T CA 0.995 63.115 62.100 0.033 0.000 1.139 220 T CB -0.243 68.605 68.868 -0.033 0.000 0.874 220 T HN 0.308 nan 8.240 nan 0.000 0.455 221 R N 1.262 121.849 120.500 0.146 0.000 2.083 221 R HA -0.178 4.159 4.340 -0.006 0.000 0.237 221 R C 2.169 178.627 176.300 0.265 0.000 1.137 221 R CA 2.222 58.518 56.100 0.327 0.000 0.951 221 R CB -0.489 29.970 30.300 0.264 0.000 0.851 221 R HN 0.397 nan 8.270 nan 0.000 0.434 222 D N -0.399 120.087 120.400 0.143 0.000 2.104 222 D HA -0.124 4.512 4.640 -0.006 0.000 0.194 222 D C 1.685 178.055 176.300 0.116 0.000 0.994 222 D CA 1.959 56.029 54.000 0.118 0.000 0.830 222 D CB 0.061 40.892 40.800 0.051 0.000 0.959 222 D HN 0.201 nan 8.370 nan 0.000 0.452 223 S N -0.793 114.911 115.700 0.007 0.000 2.368 223 S HA -0.135 4.331 4.470 -0.006 0.000 0.225 223 S C 2.184 176.866 174.600 0.137 0.000 1.030 223 S CA 0.950 59.120 58.200 -0.050 0.000 0.999 223 S CB -0.309 62.788 63.200 -0.172 0.000 0.844 223 S HN 0.179 nan 8.310 nan 0.000 0.459 224 V N 2.098 122.053 119.914 0.067 0.000 2.343 224 V HA -0.162 3.954 4.120 -0.006 0.000 0.247 224 V C 2.066 178.219 176.094 0.098 0.000 1.051 224 V CA 1.483 63.783 62.300 -0.000 0.000 1.036 224 V CB -0.695 31.012 31.823 -0.194 0.000 0.654 224 V HN 0.442 nan 8.190 nan 0.000 0.451 225 I N -0.325 120.372 120.570 0.212 0.000 2.226 225 I HA -0.254 3.913 4.170 -0.006 0.000 0.245 225 I C 2.762 179.001 176.117 0.202 0.000 1.100 225 I CA 1.793 63.233 61.300 0.232 0.000 1.374 225 I CB -0.418 37.721 38.000 0.230 0.000 1.057 225 I HN 0.228 nan 8.210 nan 0.000 0.413 226 R N 1.439 122.084 120.500 0.243 0.000 2.073 226 R HA -0.173 4.164 4.340 -0.006 0.000 0.234 226 R C 2.357 178.820 176.300 0.270 0.000 1.134 226 R CA 1.683 57.951 56.100 0.281 0.000 0.952 226 R CB -0.268 30.286 30.300 0.424 0.000 0.850 226 R HN 0.273 nan 8.270 nan 0.000 0.433 227 I N 0.892 121.609 120.570 0.245 0.000 2.163 227 I HA -0.278 3.889 4.170 -0.006 0.000 0.243 227 I C 2.624 178.869 176.117 0.213 0.000 1.085 227 I CA 1.393 62.816 61.300 0.205 0.000 1.347 227 I CB -0.427 37.630 38.000 0.094 0.000 1.044 227 I HN 0.334 nan 8.210 nan 0.000 0.408 228 A N 0.798 123.724 122.820 0.176 0.000 1.883 228 A HA -0.248 4.068 4.320 -0.006 0.000 0.217 228 A C 2.319 180.075 177.584 0.286 0.000 1.186 228 A CA 1.818 53.994 52.037 0.232 0.000 0.624 228 A CB -0.489 18.572 19.000 0.102 0.000 0.822 228 A HN 0.343 nan 8.150 nan 0.000 0.444 229 K N -0.554 119.967 120.400 0.200 0.000 2.097 229 K HA -0.126 4.190 4.320 -0.006 0.000 0.205 229 K C 1.459 178.136 176.600 0.128 0.000 1.050 229 K CA 1.343 57.721 56.287 0.153 0.000 0.938 229 K CB -0.233 32.341 32.500 0.124 0.000 0.718 229 K HN 0.383 nan 8.250 nan 0.000 0.442 230 D N 1.031 121.525 120.400 0.156 0.000 2.178 230 D HA -0.116 4.521 4.640 -0.006 0.000 0.201 230 D C 1.696 178.048 176.300 0.087 0.000 0.980 230 D CA 0.948 55.022 54.000 0.124 0.000 0.842 230 D CB -0.011 40.904 40.800 0.192 0.000 0.948 230 D HN 0.157 nan 8.370 nan 0.000 0.472 231 L N -0.747 120.547 121.223 0.118 0.000 2.552 231 L HA 0.109 4.445 4.340 -0.006 0.000 0.227 231 L C 1.583 178.378 176.870 -0.125 0.000 1.146 231 L CA 0.642 55.503 54.840 0.034 0.000 0.858 231 L CB -0.023 42.118 42.059 0.136 0.000 0.969 231 L HN 0.168 nan 8.230 nan 0.000 0.451 232 G N -1.812 106.948 108.800 -0.066 0.000 2.179 232 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.220 232 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.220 232 G C -0.037 174.783 174.900 -0.134 0.000 0.990 232 G CA -0.605 44.420 45.100 -0.124 0.000 0.646 232 G HN 0.169 nan 8.290 nan 0.000 0.517 233 Y N 1.145 121.450 120.300 0.008 0.000 2.326 233 Y HA 0.492 5.039 4.550 -0.005 0.000 0.333 233 Y C 0.941 176.831 175.900 -0.017 0.000 1.240 233 Y CA -0.108 57.989 58.100 -0.004 0.000 1.365 233 Y CB 0.704 39.165 38.460 0.001 0.000 1.289 233 Y HN 0.255 nan 8.280 nan 0.000 0.548 234 E N 1.828 122.109 120.200 0.135 0.000 2.259 234 E HA 0.464 4.811 4.350 -0.006 0.000 0.281 234 E C -1.661 174.917 176.600 -0.037 0.000 1.027 234 E CA -0.428 55.986 56.400 0.024 0.000 0.838 234 E CB 0.766 30.454 29.700 -0.020 0.000 1.066 234 E HN 0.431 nan 8.360 nan 0.000 0.401 235 V N 5.134 125.017 119.914 -0.051 0.000 2.487 235 V HA 0.275 4.392 4.120 -0.006 0.000 0.298 235 V C -0.418 175.584 176.094 -0.152 0.000 1.028 235 V CA -0.710 61.529 62.300 -0.102 0.000 0.860 235 V CB 1.614 33.441 31.823 0.005 0.000 0.991 235 V HN 0.750 nan 8.190 nan 0.000 0.427 236 Q N 2.733 122.365 119.800 -0.279 0.000 2.377 236 Q HA 0.719 5.056 4.340 -0.006 0.000 0.271 236 Q C -1.416 174.500 176.000 -0.139 0.000 1.077 236 Q CA -0.852 54.833 55.803 -0.195 0.000 0.820 236 Q CB 3.173 31.779 28.738 -0.220 0.000 1.347 236 Q HN 0.539 nan 8.270 nan 0.000 0.444 237 V N 2.600 122.464 119.914 -0.083 0.000 2.384 237 V HA 0.557 4.674 4.120 -0.006 0.000 0.287 237 V C -0.133 175.931 176.094 -0.050 0.000 1.020 237 V CA -0.505 61.730 62.300 -0.108 0.000 0.850 237 V CB 1.251 32.989 31.823 -0.142 0.000 0.987 237 V HN 0.629 nan 8.190 nan 0.000 0.436 238 V N 2.602 122.495 119.914 -0.034 0.000 3.182 238 V HA 0.715 4.832 4.120 -0.006 0.000 0.308 238 V C -0.565 175.510 176.094 -0.032 0.000 1.240 238 V CA -1.315 60.985 62.300 -0.000 0.000 1.063 238 V CB 2.131 34.009 31.823 0.091 0.000 1.076 238 V HN 0.835 nan 8.190 nan 0.000 0.446 239 R N 1.134 121.599 120.500 -0.060 0.000 2.349 239 R HA 0.847 5.184 4.340 -0.006 0.000 0.299 239 R C -0.409 175.875 176.300 -0.027 0.000 1.027 239 R CA 0.304 56.332 56.100 -0.121 0.000 0.958 239 R CB 1.372 31.495 30.300 -0.296 0.000 1.047 239 R HN 1.405 nan 8.270 nan 0.000 0.468 240 A N 2.168 125.000 122.820 0.020 0.000 2.454 240 A HA 0.546 4.862 4.320 -0.006 0.000 0.302 240 A C -0.680 176.932 177.584 0.046 0.000 1.079 240 A CA -0.728 51.319 52.037 0.017 0.000 0.731 240 A CB 1.767 20.753 19.000 -0.024 0.000 1.299 240 A HN 0.835 nan 8.150 nan 0.000 0.413 241 T N -1.736 112.771 114.554 -0.079 0.000 2.952 241 T HA 0.453 4.800 4.350 -0.006 0.000 0.286 241 T C 1.210 175.715 174.700 -0.326 0.000 1.024 241 T CA -0.237 61.773 62.100 -0.151 0.000 1.029 241 T CB 1.264 70.031 68.868 -0.168 0.000 1.094 241 T HN 0.873 nan 8.240 nan 0.000 0.515 242 R N 1.046 121.317 120.500 -0.381 0.000 2.105 242 R HA -0.130 4.207 4.340 -0.006 0.000 0.239 242 R C 1.013 176.712 176.300 -1.001 0.000 1.135 242 R CA 2.018 57.744 56.100 -0.624 0.000 0.967 242 R CB -0.966 28.998 30.300 -0.559 0.000 0.861 242 R HN 0.758 nan 8.270 nan 0.000 0.442 243 D N 0.525 120.515 120.400 -0.683 0.000 2.347 243 D HA -0.131 4.505 4.640 -0.006 0.000 0.215 243 D C 1.606 177.709 176.300 -0.328 0.000 0.976 243 D CA 0.645 54.355 54.000 -0.483 0.000 0.884 243 D CB -0.249 40.472 40.800 -0.131 0.000 0.915 243 D HN 0.454 nan 8.370 nan 0.000 0.526 244 Q N -0.079 119.478 119.800 -0.405 0.000 2.172 244 Q HA 0.086 4.423 4.340 -0.006 0.000 0.200 244 Q C 2.341 177.983 176.000 -0.597 0.000 0.964 244 Q CA 0.521 56.051 55.803 -0.455 0.000 0.855 244 Q CB 0.120 28.532 28.738 -0.542 0.000 0.918 244 Q HN 0.340 nan 8.270 nan 0.000 0.444 245 L N -0.772 120.084 121.223 -0.613 0.000 2.072 245 L HA -0.150 4.186 4.340 -0.006 0.000 0.205 245 L C 2.040 178.823 176.870 -0.144 0.000 1.079 245 L CA 1.186 55.753 54.840 -0.456 0.000 0.752 245 L CB -0.607 41.229 42.059 -0.371 0.000 0.906 245 L HN 0.323 nan 8.230 nan 0.000 0.436 246 Y N -0.227 119.980 120.300 -0.155 0.000 2.207 246 Y HA -0.245 4.302 4.550 -0.006 0.000 0.287 246 Y C 2.465 178.327 175.900 -0.064 0.000 1.156 246 Y CA 0.632 58.678 58.100 -0.089 0.000 1.182 246 Y CB -0.205 38.210 38.460 -0.076 0.000 0.979 246 Y HN 0.210 nan 8.280 nan 0.000 0.521 247 M N -0.303 119.339 119.600 0.071 0.000 2.495 247 M HA 0.191 4.668 4.480 -0.006 0.000 0.237 247 M C 0.838 177.163 176.300 0.041 0.000 1.131 247 M CA -0.284 55.042 55.300 0.043 0.000 1.032 247 M CB 0.170 32.778 32.600 0.013 0.000 1.513 247 M HN 0.048 nan 8.290 nan 0.000 0.488 248 A N 0.827 123.666 122.820 0.032 0.000 2.366 248 A HA 0.086 4.403 4.320 -0.006 0.000 0.249 248 A C 0.613 178.283 177.584 0.144 0.000 1.084 248 A CA -0.285 51.828 52.037 0.127 0.000 0.794 248 A CB 0.346 19.456 19.000 0.184 0.000 1.034 248 A HN 0.247 nan 8.150 nan 0.000 0.491 249 D N 0.058 120.565 120.400 0.179 0.000 2.194 249 D HA 0.040 4.677 4.640 -0.006 0.000 0.204 249 D C 0.283 176.674 176.300 0.150 0.000 0.964 249 D CA 1.349 55.437 54.000 0.146 0.000 0.846 249 D CB 0.294 41.181 40.800 0.145 0.000 0.962 249 D HN 0.717 nan 8.370 nan 0.000 0.490 250 E N -0.809 119.510 120.200 0.198 0.000 2.413 250 E HA 0.533 4.879 4.350 -0.006 0.000 0.277 250 E C -1.335 175.425 176.600 0.267 0.000 0.958 250 E CA -0.705 55.821 56.400 0.210 0.000 0.779 250 E CB 3.314 33.144 29.700 0.215 0.000 1.278 250 E HN -0.296 nan 8.360 nan 0.000 0.456 251 V N 1.933 121.999 119.914 0.254 0.000 2.808 251 V HA 0.618 4.735 4.120 -0.006 0.000 0.308 251 V C -1.324 174.940 176.094 0.284 0.000 1.099 251 V CA -0.847 61.585 62.300 0.221 0.000 0.920 251 V CB 1.398 33.302 31.823 0.135 0.000 1.014 251 V HN 0.665 nan 8.190 nan 0.000 0.425 252 F N 1.794 121.818 119.950 0.123 0.000 2.645 252 F HA 0.894 5.417 4.527 -0.006 0.000 0.310 252 F C -1.014 174.848 175.800 0.105 0.000 1.102 252 F CA -1.271 56.762 58.000 0.054 0.000 0.952 252 F CB 1.847 40.818 39.000 -0.049 0.000 1.326 252 F HN 0.345 nan 8.300 nan 0.000 0.456 253 M N 1.758 121.521 119.600 0.271 0.000 2.598 253 M HA 0.679 5.156 4.480 -0.006 0.000 0.317 253 M C -0.827 175.596 176.300 0.206 0.000 1.179 253 M CA -0.733 54.684 55.300 0.195 0.000 0.936 253 M CB 2.732 35.412 32.600 0.134 0.000 1.713 253 M HN 0.850 nan 8.290 nan 0.000 0.460 254 T N -1.097 113.569 114.554 0.187 0.000 2.900 254 T HA 0.951 5.298 4.350 -0.006 0.000 0.295 254 T C -0.443 174.315 174.700 0.096 0.000 1.044 254 T CA -0.753 61.404 62.100 0.095 0.000 0.995 254 T CB 2.172 71.104 68.868 0.107 0.000 1.072 254 T HN 1.024 nan 8.240 nan 0.000 0.473 255 G N 0.289 109.116 108.800 0.044 0.000 2.489 255 G HA2 0.448 4.405 3.960 -0.006 0.000 0.291 255 G HA3 0.448 4.405 3.960 -0.006 0.000 0.291 255 G C 0.263 175.222 174.900 0.097 0.000 1.487 255 G CA -0.196 44.968 45.100 0.105 0.000 0.795 255 G HN 0.624 nan 8.290 nan 0.000 0.513 256 T N 0.908 115.563 114.554 0.168 0.000 2.720 256 T HA -0.055 4.291 4.350 -0.006 0.000 0.268 256 T C 2.689 177.443 174.700 0.092 0.000 1.037 256 T CA 2.795 64.996 62.100 0.169 0.000 1.144 256 T CB -0.236 68.755 68.868 0.205 0.000 0.864 256 T HN 0.910 nan 8.240 nan 0.000 0.444 257 A N 0.975 123.893 122.820 0.164 0.000 1.898 257 A HA 0.445 4.761 4.320 -0.006 0.000 0.214 257 A C 2.470 180.181 177.584 0.211 0.000 1.183 257 A CA 1.272 53.416 52.037 0.179 0.000 0.622 257 A CB -0.767 18.436 19.000 0.339 0.000 0.824 257 A HN 0.472 nan 8.150 nan 0.000 0.444 258 A N -1.126 121.796 122.820 0.170 0.000 2.167 258 A HA 0.239 4.556 4.320 -0.006 0.000 0.214 258 A C 0.888 178.512 177.584 0.067 0.000 1.151 258 A CA 1.158 53.279 52.037 0.139 0.000 0.735 258 A CB -0.365 18.706 19.000 0.119 0.000 0.802 258 A HN 0.612 nan 8.150 nan 0.000 0.467 259 E N -2.247 117.957 120.200 0.007 0.000 3.304 259 E HA -0.251 4.095 4.350 -0.006 0.000 0.365 259 E C -0.471 175.970 176.600 -0.265 0.000 1.512 259 E CA 1.554 57.868 56.400 -0.142 0.000 1.642 259 E CB -1.104 28.614 29.700 0.031 0.000 1.738 259 E HN 0.260 nan 8.360 nan 0.000 0.483 260 V N 1.263 121.026 119.914 -0.251 0.000 2.350 260 V HA 0.354 4.470 4.120 -0.006 0.000 0.285 260 V C -0.383 175.661 176.094 -0.084 0.000 1.014 260 V CA -0.220 61.950 62.300 -0.218 0.000 0.831 260 V CB 1.607 33.212 31.823 -0.364 0.000 1.000 260 V HN 0.431 nan 8.190 nan 0.000 0.433 261 T N 8.014 122.579 114.554 0.018 0.000 2.791 261 T HA 0.424 4.771 4.350 -0.006 0.000 0.288 261 T C -2.660 172.102 174.700 0.103 0.000 0.999 261 T CA -1.264 60.869 62.100 0.055 0.000 0.952 261 T CB 1.837 70.752 68.868 0.079 0.000 0.938 261 T HN 0.346 nan 8.240 nan 0.000 0.444 262 P HA 0.263 nan 4.420 nan 0.000 0.271 262 P C -0.922 176.444 177.300 0.110 0.000 1.218 262 P CA -0.447 62.715 63.100 0.104 0.000 0.780 262 P CB 0.615 32.341 31.700 0.042 0.000 0.901 263 V N 2.426 122.419 119.914 0.131 0.000 2.378 263 V HA 0.137 4.254 4.120 -0.006 0.000 0.288 263 V C 1.153 177.295 176.094 0.081 0.000 1.016 263 V CA 0.112 62.467 62.300 0.092 0.000 0.840 263 V CB 1.101 32.978 31.823 0.090 0.000 0.994 263 V HN 0.669 nan 8.190 nan 0.000 0.431 264 S N 3.680 119.415 115.700 0.058 0.000 2.503 264 S HA 0.344 4.811 4.470 -0.006 0.000 0.217 264 S C 0.316 174.942 174.600 0.044 0.000 0.999 264 S CA -0.002 58.231 58.200 0.055 0.000 0.914 264 S CB 0.281 63.512 63.200 0.051 0.000 0.782 264 S HN 0.659 nan 8.310 nan 0.000 0.520 265 M N 0.737 120.349 119.600 0.021 0.000 2.414 265 M HA 0.545 5.022 4.480 -0.006 0.000 0.287 265 M C -2.553 173.709 176.300 -0.063 0.000 1.181 265 M CA -0.645 54.650 55.300 -0.008 0.000 0.933 265 M CB 1.850 34.450 32.600 -0.000 0.000 1.732 265 M HN 0.121 nan 8.290 nan 0.000 0.486 266 I N 3.949 124.480 120.570 -0.064 0.000 2.534 266 I HA 0.327 4.494 4.170 -0.006 0.000 0.288 266 I C -0.745 175.275 176.117 -0.161 0.000 1.077 266 I CA -0.519 60.738 61.300 -0.072 0.000 1.051 266 I CB 2.045 40.111 38.000 0.111 0.000 1.234 266 I HN 0.791 nan 8.210 nan 0.000 0.425 267 D N 5.379 125.571 120.400 -0.346 0.000 2.689 267 D HA -0.239 4.398 4.640 -0.006 0.000 0.237 267 D C -0.084 176.016 176.300 -0.333 0.000 1.148 267 D CA 1.201 54.950 54.000 -0.418 0.000 0.656 267 D CB -0.859 39.872 40.800 -0.114 0.000 1.050 267 D HN 0.821 nan 8.370 nan 0.000 0.426 268 W N -2.101 119.169 121.300 -0.049 0.000 3.520 268 W HA -0.322 4.334 4.660 -0.006 0.000 0.305 268 W C 0.727 177.189 176.519 -0.095 0.000 1.150 268 W CA 0.177 57.487 57.345 -0.058 0.000 0.656 268 W CB -2.046 27.382 29.460 -0.053 0.000 2.198 268 W HN 0.141 nan 8.180 nan 0.000 1.417 269 R N 1.576 122.049 120.500 -0.046 0.000 2.310 269 R HA 0.294 4.631 4.340 -0.006 0.000 0.324 269 R C -1.983 174.291 176.300 -0.043 0.000 0.955 269 R CA -1.876 54.159 56.100 -0.108 0.000 0.830 269 R CB 0.874 30.950 30.300 -0.374 0.000 1.154 269 R HN -0.257 nan 8.270 nan 0.000 0.458 270 P HA 0.015 nan 4.420 nan 0.000 0.268 270 P C -0.384 176.937 177.300 0.035 0.000 1.204 270 P CA -0.012 63.105 63.100 0.028 0.000 0.768 270 P CB 0.834 32.556 31.700 0.036 0.000 0.842 271 I N 2.733 123.334 120.570 0.052 0.000 2.312 271 I HA 0.235 4.402 4.170 -0.006 0.000 0.291 271 I C 1.726 177.887 176.117 0.072 0.000 1.031 271 I CA 0.582 61.926 61.300 0.072 0.000 1.293 271 I CB -0.419 37.633 38.000 0.086 0.000 1.403 271 I HN 0.763 nan 8.210 nan 0.000 0.484 272 G N 7.873 116.717 108.800 0.072 0.000 2.629 272 G HA2 -0.391 3.566 3.960 -0.006 0.000 0.313 272 G HA3 -0.391 3.566 3.960 -0.006 0.000 0.313 272 G C 0.961 175.895 174.900 0.057 0.000 1.217 272 G CA 0.535 45.677 45.100 0.070 0.000 0.994 272 G HN 0.592 nan 8.290 nan 0.000 0.549 273 K N 2.000 122.434 120.400 0.056 0.000 2.504 273 K HA 0.352 4.668 4.320 -0.006 0.000 0.195 273 K C 1.898 178.525 176.600 0.045 0.000 1.036 273 K CA 1.243 57.558 56.287 0.047 0.000 0.984 273 K CB -0.242 32.285 32.500 0.046 0.000 0.788 273 K HN 1.945 nan 8.250 nan 0.000 0.488 274 G N 1.286 110.116 108.800 0.050 0.000 2.159 274 G HA2 -0.283 3.674 3.960 -0.006 0.000 0.256 274 G HA3 -0.283 3.674 3.960 -0.006 0.000 0.256 274 G C 0.209 175.139 174.900 0.049 0.000 0.977 274 G CA 0.577 45.706 45.100 0.049 0.000 0.652 274 G HN 0.443 nan 8.290 nan 0.000 0.531 275 T N -2.966 111.618 114.554 0.049 0.000 2.841 275 T HA 0.857 5.204 4.350 -0.006 0.000 0.296 275 T C 0.292 175.021 174.700 0.048 0.000 1.166 275 T CA 0.337 62.464 62.100 0.046 0.000 1.007 275 T CB 1.614 70.506 68.868 0.039 0.000 1.253 275 T HN 1.852 nan 8.240 nan 0.000 0.511 276 A N 0.397 123.242 122.820 0.042 0.000 2.567 276 A HA 0.551 4.868 4.320 -0.006 0.000 0.240 276 A C 0.930 178.535 177.584 0.034 0.000 1.053 276 A CA 0.284 52.344 52.037 0.038 0.000 0.755 276 A CB -0.853 18.162 19.000 0.024 0.000 0.978 276 A HN 1.335 nan 8.150 nan 0.000 0.507 277 G N 1.683 110.506 108.800 0.037 0.000 2.502 277 G HA2 0.538 4.495 3.960 -0.006 0.000 0.305 277 G HA3 0.538 4.495 3.960 -0.006 0.000 0.305 277 G C -1.139 173.765 174.900 0.008 0.000 1.190 277 G CA -0.872 44.249 45.100 0.036 0.000 0.933 277 G HN 0.485 nan 8.290 nan 0.000 0.503 278 P HA -0.109 nan 4.420 nan 0.000 0.216 278 P C 1.924 179.213 177.300 -0.017 0.000 1.153 278 P CA 0.828 63.936 63.100 0.013 0.000 0.848 278 P CB 0.164 31.890 31.700 0.044 0.000 0.787 279 V N 1.054 120.945 119.914 -0.039 0.000 2.307 279 V HA -0.201 3.915 4.120 -0.006 0.000 0.245 279 V C 2.947 178.842 176.094 -0.333 0.000 1.045 279 V CA 2.277 64.479 62.300 -0.163 0.000 1.024 279 V CB -1.753 29.950 31.823 -0.199 0.000 0.651 279 V HN 0.103 nan 8.190 nan 0.000 0.449 280 A N -0.250 122.367 122.820 -0.337 0.000 1.902 280 A HA -0.143 4.173 4.320 -0.006 0.000 0.217 280 A C 2.221 179.587 177.584 -0.363 0.000 1.181 280 A CA 1.746 53.443 52.037 -0.565 0.000 0.623 280 A CB -0.552 18.265 19.000 -0.305 0.000 0.818 280 A HN 0.500 nan 8.150 nan 0.000 0.443 281 L N -1.279 119.833 121.223 -0.184 0.000 2.093 281 L HA -0.149 4.187 4.340 -0.006 0.000 0.208 281 L C 2.809 179.618 176.870 -0.103 0.000 1.085 281 L CA 1.645 56.418 54.840 -0.112 0.000 0.755 281 L CB -0.428 41.601 42.059 -0.050 0.000 0.904 281 L HN 0.460 nan 8.230 nan 0.000 0.435 282 R N 0.529 120.971 120.500 -0.097 0.000 2.073 282 R HA -0.114 4.223 4.340 -0.006 0.000 0.229 282 R C 2.344 178.597 176.300 -0.078 0.000 1.120 282 R CA 1.103 57.176 56.100 -0.044 0.000 0.967 282 R CB -0.110 30.210 30.300 0.033 0.000 0.862 282 R HN 0.288 nan 8.270 nan 0.000 0.436 283 L N 0.331 121.433 121.223 -0.202 0.000 2.046 283 L HA -0.160 4.177 4.340 -0.006 0.000 0.208 283 L C 2.892 179.651 176.870 -0.184 0.000 1.077 283 L CA 1.436 56.133 54.840 -0.240 0.000 0.747 283 L CB -0.519 41.234 42.059 -0.510 0.000 0.896 283 L HN 0.282 nan 8.230 nan 0.000 0.432 284 R N 0.485 120.854 120.500 -0.219 0.000 2.073 284 R HA -0.246 4.091 4.340 -0.006 0.000 0.234 284 R C 2.253 178.541 176.300 -0.020 0.000 1.134 284 R CA 1.985 58.010 56.100 -0.125 0.000 0.952 284 R CB -0.101 30.125 30.300 -0.124 0.000 0.850 284 R HN 0.209 nan 8.270 nan 0.000 0.433 285 E N 0.142 120.323 120.200 -0.033 0.000 2.077 285 E HA -0.122 4.225 4.350 -0.006 0.000 0.193 285 E C 1.839 178.437 176.600 -0.004 0.000 0.989 285 E CA 1.644 58.037 56.400 -0.011 0.000 0.800 285 E CB -0.180 29.515 29.700 -0.008 0.000 0.746 285 E HN 0.223 nan 8.360 nan 0.000 0.452 286 V N 0.448 120.369 119.914 0.011 0.000 2.515 286 V HA -0.214 3.902 4.120 -0.006 0.000 0.250 286 V C 2.120 178.220 176.094 0.010 0.000 1.058 286 V CA 1.907 64.227 62.300 0.035 0.000 1.064 286 V CB -0.773 31.094 31.823 0.074 0.000 0.675 286 V HN 0.401 nan 8.190 nan 0.000 0.461 287 Y N 0.534 120.752 120.300 -0.137 0.000 2.181 287 Y HA -0.211 4.336 4.550 -0.006 0.000 0.288 287 Y C 2.230 177.958 175.900 -0.286 0.000 1.146 287 Y CA 1.668 59.637 58.100 -0.218 0.000 1.164 287 Y CB -0.119 38.192 38.460 -0.248 0.000 0.982 287 Y HN 0.138 nan 8.280 nan 0.000 0.515 288 L N 0.030 121.130 121.223 -0.205 0.000 2.083 288 L HA -0.205 4.132 4.340 -0.006 0.000 0.209 288 L C 2.251 178.934 176.870 -0.311 0.000 1.083 288 L CA 1.648 56.291 54.840 -0.329 0.000 0.752 288 L CB -0.523 41.464 42.059 -0.120 0.000 0.899 288 L HN 0.318 nan 8.230 nan 0.000 0.433 289 E N 0.092 120.192 120.200 -0.168 0.000 2.106 289 E HA -0.174 4.173 4.350 -0.006 0.000 0.192 289 E C 2.306 178.850 176.600 -0.093 0.000 0.984 289 E CA 1.030 57.376 56.400 -0.091 0.000 0.806 289 E CB -0.091 29.601 29.700 -0.014 0.000 0.750 289 E HN 0.495 nan 8.360 nan 0.000 0.458 290 A N 1.162 123.902 122.820 -0.134 0.000 1.873 290 A HA -0.139 4.178 4.320 -0.006 0.000 0.215 290 A C 2.519 180.006 177.584 -0.162 0.000 1.186 290 A CA 1.537 53.556 52.037 -0.031 0.000 0.616 290 A CB -0.862 18.108 19.000 -0.049 0.000 0.823 290 A HN 0.240 nan 8.150 nan 0.000 0.442 291 V N -1.665 117.881 119.914 -0.613 0.000 2.759 291 V HA -0.091 4.025 4.120 -0.006 0.000 0.256 291 V C 1.873 177.694 176.094 -0.456 0.000 1.080 291 V CA 2.213 64.049 62.300 -0.773 0.000 1.101 291 V CB -1.654 29.134 31.823 -1.726 0.000 0.698 291 V HN 0.663 nan 8.190 nan 0.000 0.477 292 T N -2.844 111.515 114.554 -0.326 0.000 3.163 292 T HA 0.468 4.815 4.350 -0.006 0.000 0.252 292 T C 1.491 176.189 174.700 -0.003 0.000 1.056 292 T CA 0.470 62.495 62.100 -0.124 0.000 0.947 292 T CB -0.068 68.745 68.868 -0.093 0.000 1.016 292 T HN 1.593 nan 8.240 nan 0.000 0.554 293 G N 2.325 111.135 108.800 0.018 0.000 2.176 293 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.252 293 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.252 293 G C 0.934 175.887 174.900 0.089 0.000 1.024 293 G CA 0.046 45.215 45.100 0.115 0.000 0.755 293 G HN 0.468 nan 8.290 nan 0.000 0.507 294 R N -0.565 119.963 120.500 0.048 0.000 2.312 294 R HA 0.140 4.477 4.340 -0.006 0.000 0.205 294 R C 0.806 177.127 176.300 0.034 0.000 0.904 294 R CA 0.264 56.386 56.100 0.035 0.000 1.052 294 R CB 0.199 30.509 30.300 0.017 0.000 1.014 294 R HN 0.404 nan 8.270 nan 0.000 0.503 295 R N 1.030 121.565 120.500 0.058 0.000 2.310 295 R HA 0.284 4.620 4.340 -0.006 0.000 0.316 295 R C -2.150 174.129 176.300 -0.036 0.000 1.004 295 R CA -2.067 54.050 56.100 0.030 0.000 0.900 295 R CB 1.166 31.558 30.300 0.154 0.000 1.152 295 R HN -0.163 nan 8.270 nan 0.000 0.513 296 P HA -0.244 nan 4.420 nan 0.000 0.217 296 P C 1.201 178.384 177.300 -0.194 0.000 1.148 296 P CA 1.252 64.297 63.100 -0.093 0.000 0.828 296 P CB 0.321 31.970 31.700 -0.085 0.000 0.783 297 E N -0.767 119.220 120.200 -0.355 0.000 2.267 297 E HA -0.209 4.138 4.350 -0.006 0.000 0.197 297 E C 0.724 176.878 176.600 -0.744 0.000 0.998 297 E CA 1.425 57.474 56.400 -0.586 0.000 0.830 297 E CB -1.020 28.190 29.700 -0.817 0.000 0.751 297 E HN 0.448 nan 8.360 nan 0.000 0.491 298 Y N 0.016 120.164 120.300 -0.254 0.000 2.584 298 Y HA 0.233 4.780 4.550 -0.005 0.000 0.254 298 Y C 1.742 177.534 175.900 -0.181 0.000 1.177 298 Y CA -0.400 57.446 58.100 -0.423 0.000 1.216 298 Y CB 0.670 38.934 38.460 -0.326 0.000 1.172 298 Y HN -0.036 nan 8.280 nan 0.000 0.529 299 E N 1.122 121.316 120.200 -0.010 0.000 2.160 299 E HA -0.138 4.209 4.350 -0.006 0.000 0.195 299 E C 2.381 179.032 176.600 0.085 0.000 0.991 299 E CA 1.411 57.860 56.400 0.081 0.000 0.810 299 E CB -0.386 29.351 29.700 0.062 0.000 0.742 299 E HN 0.518 nan 8.360 nan 0.000 0.466 300 G N -0.681 108.113 108.800 -0.010 0.000 2.498 300 G HA2 -0.213 3.744 3.960 -0.006 0.000 0.219 300 G HA3 -0.213 3.744 3.960 -0.006 0.000 0.219 300 G C 0.813 175.790 174.900 0.127 0.000 1.119 300 G CA 0.551 45.661 45.100 0.017 0.000 0.766 300 G HN 0.254 nan 8.290 nan 0.000 0.552 301 W N -0.176 121.122 121.300 -0.002 0.000 2.905 301 W HA 0.421 5.077 4.660 -0.005 0.000 0.251 301 W C 0.022 176.437 176.519 -0.173 0.000 1.305 301 W CA -0.529 56.723 57.345 -0.156 0.000 1.465 301 W CB -0.324 29.019 29.460 -0.194 0.000 1.122 301 W HN -0.036 nan 8.180 nan 0.000 0.659 302 L N 0.044 121.356 121.223 0.148 0.000 2.322 302 L HA 0.376 4.712 4.340 -0.006 0.000 0.279 302 L C 0.414 177.243 176.870 -0.069 0.000 1.036 302 L CA 0.064 54.897 54.840 -0.012 0.000 0.807 302 L CB 1.556 43.521 42.059 -0.156 0.000 1.226 302 L HN -0.428 nan 8.230 nan 0.000 0.433 303 T N 2.103 116.576 114.554 -0.135 0.000 2.864 303 T HA 0.407 4.754 4.350 -0.006 0.000 0.310 303 T C -0.741 173.896 174.700 -0.106 0.000 1.040 303 T CA -0.338 61.730 62.100 -0.053 0.000 0.977 303 T CB -0.063 68.790 68.868 -0.025 0.000 0.976 303 T HN 0.102 nan 8.240 nan 0.000 0.459 304 Y N 2.003 122.326 120.300 0.038 0.000 2.402 304 Y HA 0.132 4.678 4.550 -0.005 0.000 0.333 304 Y C 1.648 177.561 175.900 0.021 0.000 1.076 304 Y CA -0.465 57.656 58.100 0.034 0.000 1.299 304 Y CB 0.495 38.974 38.460 0.031 0.000 1.197 304 Y HN 0.386 nan 8.280 nan 0.000 0.517 305 V N 2.776 122.769 119.914 0.131 0.000 2.427 305 V HA -0.217 3.900 4.120 -0.006 0.000 0.248 305 V C 0.842 176.984 176.094 0.081 0.000 1.051 305 V CA 1.253 63.600 62.300 0.077 0.000 1.048 305 V CB -0.625 31.227 31.823 0.048 0.000 0.666 305 V HN 0.773 nan 8.190 nan 0.000 0.456 306 N N 0.000 118.764 118.700 0.106 0.000 1.763 306 N HA 0.000 4.737 4.740 -0.006 0.000 0.220 306 N CA 0.000 53.092 53.050 0.070 0.000 0.885 306 N CB 0.000 38.527 38.487 0.066 0.000 1.341 306 N HN 0.000 nan 8.380 nan 0.000 0.667