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 2cdf_1_B DATA FIRST_RESID 2 DATA SEQUENCE EADIYQTPRY LVIGTGKKIT LEcSQTMGHD KMYWYQQDPG MELHLIHYSY DATA SEQUENCE GVNSTEKGDL SSESTVSRIR TEHFPLTLES ARPSHTSQYL cASSEFRDGN DATA SEQUENCE EKLFFGSGTQ LSVLEDLNKV FPPEVAVFEP SEAEISHTQK ATLVcLATGF DATA SEQUENCE YPDHVELSWW VNGKEVHSGV CTDPQPLKEQ PALNDSRYAL SSRLRVSATF DATA SEQUENCE WQDPRNHFRc QVQFYGLSEN DEWTQDRAKP VTQIVSAEAW GRAD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.572 176.600 -0.046 0.000 1.382 2 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 2 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 3 A N -0.032 122.773 122.820 -0.025 0.000 5.939 3 A HA -0.024 4.295 4.320 -0.000 0.000 0.250 3 A C -0.062 177.429 177.584 -0.154 0.000 2.234 3 A CA 1.470 53.506 52.037 -0.001 0.000 0.707 3 A CB -2.034 17.064 19.000 0.162 0.000 1.007 3 A HN 1.052 nan 8.150 nan 0.000 0.351 4 D N -2.897 117.336 120.400 -0.279 0.000 4.604 4 D HA 0.670 5.310 4.640 -0.000 0.000 0.312 4 D C -0.846 175.095 176.300 -0.598 0.000 1.721 4 D CA 0.540 54.263 54.000 -0.462 0.000 0.977 4 D CB 0.512 41.055 40.800 -0.427 0.000 1.490 4 D HN 1.486 nan 8.370 nan 0.000 0.681 5 I N 0.568 120.726 120.570 -0.685 0.000 2.582 5 I HA 0.562 4.732 4.170 -0.000 0.000 0.292 5 I C -1.689 174.081 176.117 -0.578 0.000 1.066 5 I CA -0.526 60.486 61.300 -0.480 0.000 1.053 5 I CB 1.374 39.255 38.000 -0.197 0.000 1.241 5 I HN 0.310 nan 8.210 nan 0.000 0.421 6 Y N 5.127 125.428 120.300 0.001 0.000 2.421 6 Y HA 0.564 5.114 4.550 -0.000 0.000 0.339 6 Y C -0.546 175.375 175.900 0.035 0.000 0.996 6 Y CA -0.668 57.442 58.100 0.018 0.000 1.046 6 Y CB 1.914 40.388 38.460 0.023 0.000 1.226 6 Y HN 0.430 nan 8.280 nan 0.000 0.445 7 Q N 1.759 121.667 119.800 0.179 0.000 2.375 7 Q HA 0.735 5.074 4.340 -0.000 0.000 0.271 7 Q C -1.028 175.042 176.000 0.116 0.000 1.074 7 Q CA -0.895 54.996 55.803 0.147 0.000 0.808 7 Q CB 2.904 31.710 28.738 0.114 0.000 1.327 7 Q HN 0.825 nan 8.270 nan 0.000 0.441 8 T N -1.125 113.493 114.554 0.107 0.000 2.894 8 T HA 0.643 4.993 4.350 -0.000 0.000 0.309 8 T C -2.845 171.877 174.700 0.037 0.000 1.208 8 T CA -1.800 60.331 62.100 0.051 0.000 1.016 8 T CB 1.778 70.670 68.868 0.041 0.000 1.192 8 T HN 0.267 nan 8.240 nan 0.000 0.491 9 P HA 0.337 nan 4.420 nan 0.000 0.276 9 P C 0.389 177.629 177.300 -0.100 0.000 1.252 9 P CA -0.660 62.419 63.100 -0.035 0.000 0.802 9 P CB 1.318 33.001 31.700 -0.028 0.000 1.035 10 R N 0.283 120.665 120.500 -0.197 0.000 2.148 10 R HA -0.020 4.320 4.340 -0.000 0.000 0.223 10 R C -0.175 175.715 176.300 -0.684 0.000 1.088 10 R CA 1.248 57.101 56.100 -0.411 0.000 0.985 10 R CB -0.008 30.020 30.300 -0.454 0.000 0.880 10 R HN 0.468 nan 8.270 nan 0.000 0.451 11 Y N -0.730 119.334 120.300 -0.393 0.000 2.470 11 Y HA 0.465 5.015 4.550 -0.000 0.000 0.341 11 Y C -1.266 174.501 175.900 -0.222 0.000 1.021 11 Y CA -1.176 56.638 58.100 -0.477 0.000 1.025 11 Y CB 2.152 40.145 38.460 -0.778 0.000 1.266 11 Y HN -0.105 nan 8.280 nan 0.000 0.448 12 L N 3.564 124.844 121.223 0.096 0.000 2.516 12 L HA 0.714 5.054 4.340 -0.000 0.000 0.267 12 L C -1.981 175.029 176.870 0.234 0.000 0.957 12 L CA -0.593 54.331 54.840 0.141 0.000 0.860 12 L CB 1.929 44.020 42.059 0.054 0.000 1.265 12 L HN 0.452 nan 8.230 nan 0.000 0.403 13 V N 7.149 127.164 119.914 0.168 0.000 2.370 13 V HA 0.742 4.862 4.120 -0.000 0.000 0.283 13 V C -0.668 175.472 176.094 0.077 0.000 1.023 13 V CA -0.408 61.953 62.300 0.101 0.000 0.857 13 V CB 1.371 33.193 31.823 -0.001 0.000 0.985 13 V HN 0.665 nan 8.190 nan 0.000 0.443 14 I N 4.847 125.468 120.570 0.085 0.000 2.865 14 I HA 0.786 4.956 4.170 -0.000 0.000 0.302 14 I C 0.306 176.474 176.117 0.086 0.000 1.140 14 I CA -0.725 60.619 61.300 0.074 0.000 1.021 14 I CB 1.287 39.319 38.000 0.053 0.000 1.233 14 I HN 0.649 nan 8.210 nan 0.000 0.427 15 G N 1.811 110.660 108.800 0.081 0.000 2.636 15 G HA2 0.337 4.297 3.960 -0.000 0.000 0.246 15 G HA3 0.337 4.297 3.960 -0.000 0.000 0.246 15 G C -0.270 174.673 174.900 0.072 0.000 1.216 15 G CA -0.214 44.935 45.100 0.082 0.000 0.854 15 G HN 0.863 nan 8.290 nan 0.000 0.572 16 T N -0.716 113.879 114.554 0.067 0.000 2.884 16 T HA 0.450 4.800 4.350 -0.000 0.000 0.298 16 T C 1.403 176.133 174.700 0.050 0.000 0.998 16 T CA 1.581 63.717 62.100 0.061 0.000 1.124 16 T CB 0.397 69.294 68.868 0.050 0.000 0.931 16 T HN 1.852 nan 8.240 nan 0.000 0.531 17 G N 3.406 112.239 108.800 0.055 0.000 2.176 17 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.232 17 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.232 17 G C 0.117 175.038 174.900 0.035 0.000 0.986 17 G CA -0.242 44.884 45.100 0.043 0.000 0.643 17 G HN 0.666 nan 8.290 nan 0.000 0.522 18 K N 0.717 121.138 120.400 0.036 0.000 2.185 18 K HA 0.356 4.676 4.320 -0.000 0.000 0.271 18 K C 0.431 177.031 176.600 -0.001 0.000 1.013 18 K CA -0.591 55.706 56.287 0.018 0.000 0.943 18 K CB 1.646 34.158 32.500 0.021 0.000 0.998 18 K HN 0.336 nan 8.250 nan 0.000 0.468 19 K N 2.698 123.086 120.400 -0.021 0.000 2.298 19 K HA 0.218 4.538 4.320 -0.000 0.000 0.280 19 K C -0.659 175.898 176.600 -0.071 0.000 1.032 19 K CA -0.128 56.128 56.287 -0.052 0.000 0.958 19 K CB 0.397 32.865 32.500 -0.053 0.000 0.978 19 K HN 0.454 nan 8.250 nan 0.000 0.472 20 I N 2.685 123.184 120.570 -0.118 0.000 2.582 20 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 20 I C -0.800 175.196 176.117 -0.202 0.000 1.066 20 I CA -0.678 60.533 61.300 -0.148 0.000 1.053 20 I CB 2.553 40.444 38.000 -0.182 0.000 1.241 20 I HN 0.549 nan 8.210 nan 0.000 0.421 21 T N 6.609 121.053 114.554 -0.183 0.000 2.812 21 T HA 0.584 4.934 4.350 -0.000 0.000 0.282 21 T C -0.421 174.155 174.700 -0.206 0.000 0.990 21 T CA -0.487 61.485 62.100 -0.213 0.000 0.960 21 T CB 1.011 69.786 68.868 -0.155 0.000 0.948 21 T HN 0.248 nan 8.240 nan 0.000 0.438 22 L N 3.099 124.146 121.223 -0.293 0.000 2.282 22 L HA 0.513 4.853 4.340 -0.000 0.000 0.288 22 L C 0.408 177.270 176.870 -0.012 0.000 1.033 22 L CA -0.972 53.754 54.840 -0.191 0.000 0.807 22 L CB 1.126 42.974 42.059 -0.353 0.000 1.209 22 L HN 0.418 nan 8.230 nan 0.000 0.423 23 E N 1.740 122.005 120.200 0.108 0.000 2.266 23 E HA 0.335 4.684 4.350 -0.000 0.000 0.277 23 E C -1.139 175.645 176.600 0.307 0.000 1.018 23 E CA -0.257 56.242 56.400 0.165 0.000 0.840 23 E CB 2.426 32.173 29.700 0.079 0.000 1.082 23 E HN 0.531 nan 8.360 nan 0.000 0.395 24 c N 2.546 121.342 118.600 0.327 0.000 2.516 24 c HA 0.574 5.143 4.570 -0.000 0.000 0.338 24 c C -0.885 173.372 174.090 0.277 0.000 1.132 24 c CA -0.325 56.161 56.329 0.262 0.000 1.310 24 c CB -0.064 42.542 42.510 0.160 0.000 1.898 24 c HN 0.743 nan 8.230 nan 0.000 0.452 25 S N 4.741 120.594 115.700 0.255 0.000 2.541 25 S HA 0.872 5.342 4.470 -0.000 0.000 0.280 25 S C -1.329 173.374 174.600 0.172 0.000 1.112 25 S CA -0.671 57.678 58.200 0.248 0.000 0.925 25 S CB 1.816 65.222 63.200 0.344 0.000 1.067 25 S HN 0.925 nan 8.310 nan 0.000 0.479 26 Q N -0.081 119.744 119.800 0.042 0.000 2.394 26 Q HA 0.697 5.036 4.340 -0.000 0.000 0.273 26 Q C -0.139 175.814 176.000 -0.077 0.000 1.089 26 Q CA -0.869 54.905 55.803 -0.049 0.000 0.812 26 Q CB 1.221 29.865 28.738 -0.158 0.000 1.353 26 Q HN 0.684 nan 8.270 nan 0.000 0.438 27 T N -1.757 112.749 114.554 -0.079 0.000 3.214 27 T HA 0.313 4.663 4.350 -0.000 0.000 0.264 27 T C 0.560 175.148 174.700 -0.188 0.000 1.012 27 T CA -0.184 61.860 62.100 -0.093 0.000 0.901 27 T CB -0.306 68.559 68.868 -0.005 0.000 1.070 27 T HN 0.637 nan 8.240 nan 0.000 0.561 28 M N 0.926 120.322 119.600 -0.340 0.000 2.502 28 M HA 0.326 4.806 4.480 -0.000 0.000 0.243 28 M C 1.674 177.785 176.300 -0.316 0.000 1.130 28 M CA 0.318 55.333 55.300 -0.475 0.000 1.055 28 M CB 0.248 32.221 32.600 -1.044 0.000 1.457 28 M HN 0.520 nan 8.290 nan 0.000 0.488 29 G N 1.461 110.137 108.800 -0.205 0.000 2.221 29 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.265 29 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.265 29 G C -0.424 174.503 174.900 0.044 0.000 1.041 29 G CA -0.084 44.974 45.100 -0.070 0.000 0.807 29 G HN 0.649 nan 8.290 nan 0.000 0.502 30 H N 0.084 119.124 119.070 -0.050 0.000 2.767 30 H HA 0.191 4.747 4.556 -0.000 0.000 0.316 30 H C 0.992 176.294 175.328 -0.044 0.000 1.059 30 H CA -0.617 55.414 56.048 -0.028 0.000 1.461 30 H CB 1.067 30.814 29.762 -0.026 0.000 1.475 30 H HN 0.115 nan 8.280 nan 0.000 0.531 31 D N 2.918 123.376 120.400 0.096 0.000 2.097 31 D HA -0.094 4.546 4.640 -0.000 0.000 0.195 31 D C 0.187 176.461 176.300 -0.044 0.000 0.989 31 D CA 1.453 55.471 54.000 0.030 0.000 0.827 31 D CB 0.283 41.119 40.800 0.060 0.000 0.966 31 D HN 0.484 nan 8.370 nan 0.000 0.456 32 K N 0.385 120.755 120.400 -0.051 0.000 2.234 32 K HA 0.462 4.782 4.320 -0.000 0.000 0.282 32 K C 0.057 176.404 176.600 -0.422 0.000 1.039 32 K CA 0.040 56.195 56.287 -0.221 0.000 0.928 32 K CB 1.751 34.184 32.500 -0.111 0.000 1.039 32 K HN -0.021 nan 8.250 nan 0.000 0.470 33 M N 2.358 121.475 119.600 -0.804 0.000 2.575 33 M HA 0.422 4.902 4.480 -0.000 0.000 0.284 33 M C -1.577 174.195 176.300 -0.879 0.000 1.253 33 M CA -0.891 53.978 55.300 -0.717 0.000 0.861 33 M CB 2.042 34.286 32.600 -0.593 0.000 1.733 33 M HN 0.469 nan 8.290 nan 0.000 0.462 34 Y N -0.997 119.331 120.300 0.047 0.000 2.562 34 Y HA 0.545 5.095 4.550 -0.000 0.000 0.345 34 Y C -1.565 174.419 175.900 0.141 0.000 1.045 34 Y CA -0.884 57.333 58.100 0.194 0.000 1.028 34 Y CB 1.500 39.996 38.460 0.061 0.000 1.297 34 Y HN 0.626 nan 8.280 nan 0.000 0.463 35 W N 1.664 123.196 121.300 0.386 0.000 2.600 35 W HA 0.646 5.306 4.660 -0.000 0.000 0.325 35 W C -1.446 175.088 176.519 0.025 0.000 1.034 35 W CA -0.647 56.839 57.345 0.236 0.000 1.226 35 W CB 1.274 30.829 29.460 0.158 0.000 1.379 35 W HN 0.367 nan 8.180 nan 0.000 0.466 36 Y N 1.723 122.259 120.300 0.395 0.000 2.509 36 Y HA 0.455 5.005 4.550 -0.000 0.000 0.341 36 Y C 0.097 176.055 175.900 0.098 0.000 1.038 36 Y CA -1.020 57.194 58.100 0.190 0.000 1.089 36 Y CB 2.259 40.844 38.460 0.207 0.000 1.241 36 Y HN 0.307 nan 8.280 nan 0.000 0.468 37 Q N 2.160 121.951 119.800 -0.014 0.000 2.397 37 Q HA 0.515 4.855 4.340 -0.000 0.000 0.275 37 Q C -1.919 174.032 176.000 -0.082 0.000 1.090 37 Q CA -1.041 54.638 55.803 -0.208 0.000 0.809 37 Q CB 2.110 30.614 28.738 -0.390 0.000 1.362 37 Q HN 0.745 nan 8.270 nan 0.000 0.431 38 Q N 1.792 121.549 119.800 -0.071 0.000 2.483 38 Q HA 0.372 4.712 4.340 -0.000 0.000 0.245 38 Q C -1.366 174.636 176.000 0.003 0.000 0.902 38 Q CA -0.909 54.912 55.803 0.030 0.000 0.767 38 Q CB 1.398 30.151 28.738 0.025 0.000 1.341 38 Q HN 0.421 nan 8.270 nan 0.000 0.453 39 D N 3.456 123.882 120.400 0.042 0.000 2.354 39 D HA 0.012 4.652 4.640 -0.000 0.000 0.238 39 D C -1.245 175.083 176.300 0.047 0.000 1.250 39 D CA -1.493 52.534 54.000 0.045 0.000 0.911 39 D CB 0.254 41.093 40.800 0.064 0.000 1.163 39 D HN 0.335 nan 8.370 nan 0.000 0.456 40 P HA -0.167 nan 4.420 nan 0.000 0.219 40 P C 1.139 178.466 177.300 0.046 0.000 1.161 40 P CA 2.056 65.192 63.100 0.060 0.000 0.909 40 P CB 0.123 31.868 31.700 0.076 0.000 0.793 41 G N -2.535 106.290 108.800 0.042 0.000 3.088 41 G HA2 0.299 4.258 3.960 -0.000 0.000 0.217 41 G HA3 0.299 4.258 3.960 -0.000 0.000 0.217 41 G C 0.483 175.398 174.900 0.024 0.000 1.159 41 G CA 0.076 45.195 45.100 0.031 0.000 0.760 41 G HN 0.308 nan 8.290 nan 0.000 0.550 42 M N -1.064 118.553 119.600 0.030 0.000 2.819 42 M HA 0.699 5.179 4.480 -0.000 0.000 0.300 42 M C -0.328 175.993 176.300 0.035 0.000 1.237 42 M CA -1.200 54.118 55.300 0.029 0.000 0.813 42 M CB 1.227 33.845 32.600 0.031 0.000 1.755 42 M HN -0.118 nan 8.290 nan 0.000 0.484 43 E N 1.203 121.428 120.200 0.041 0.000 2.345 43 E HA 0.371 4.721 4.350 -0.000 0.000 0.259 43 E C -0.946 175.715 176.600 0.101 0.000 1.117 43 E CA -0.559 55.866 56.400 0.041 0.000 0.913 43 E CB 0.701 30.418 29.700 0.029 0.000 1.057 43 E HN 0.830 nan 8.360 nan 0.000 0.432 44 L N 2.433 123.693 121.223 0.062 0.000 2.578 44 L HA -0.024 4.316 4.340 -0.000 0.000 0.279 44 L C 0.282 177.341 176.870 0.316 0.000 1.227 44 L CA 0.698 55.613 54.840 0.125 0.000 0.900 44 L CB -0.332 41.695 42.059 -0.054 0.000 1.144 44 L HN 0.706 nan 8.230 nan 0.000 0.496 45 H N 2.030 121.277 119.070 0.294 0.000 2.771 45 H HA 0.442 4.998 4.556 -0.000 0.000 0.361 45 H C -0.924 174.530 175.328 0.210 0.000 1.108 45 H CA -1.260 54.951 56.048 0.271 0.000 1.201 45 H CB 1.186 31.022 29.762 0.125 0.000 1.681 45 H HN 0.369 nan 8.280 nan 0.000 0.534 46 L N 4.729 125.964 121.223 0.020 0.000 2.534 46 L HA 0.101 4.441 4.340 -0.000 0.000 0.271 46 L C 0.646 177.420 176.870 -0.160 0.000 1.178 46 L CA 0.370 54.983 54.840 -0.377 0.000 0.907 46 L CB -0.181 41.704 42.059 -0.291 0.000 1.164 46 L HN 0.918 nan 8.230 nan 0.000 0.482 47 I N 1.031 121.502 120.570 -0.166 0.000 3.172 47 I HA 0.271 4.441 4.170 -0.000 0.000 0.278 47 I C 0.240 176.115 176.117 -0.404 0.000 1.174 47 I CA 0.000 61.181 61.300 -0.198 0.000 1.445 47 I CB -0.013 37.899 38.000 -0.146 0.000 1.175 47 I HN 0.456 nan 8.210 nan 0.000 0.447 48 H N 0.361 119.531 119.070 0.166 0.000 3.012 48 H HA 0.522 5.078 4.556 -0.000 0.000 0.367 48 H C -1.729 173.832 175.328 0.389 0.000 1.211 48 H CA -0.514 55.653 56.048 0.197 0.000 1.139 48 H CB 2.286 32.138 29.762 0.151 0.000 1.838 48 H HN 0.180 nan 8.280 nan 0.000 0.550 49 Y N -1.310 119.167 120.300 0.294 0.000 2.625 49 Y HA 0.616 5.166 4.550 -0.000 0.000 0.338 49 Y C -0.936 174.846 175.900 -0.196 0.000 1.123 49 Y CA -0.991 57.118 58.100 0.016 0.000 1.046 49 Y CB 1.821 40.201 38.460 -0.133 0.000 1.299 49 Y HN 0.470 nan 8.280 nan 0.000 0.464 50 S N 0.530 115.949 115.700 -0.468 0.000 2.619 50 S HA 0.383 4.853 4.470 -0.000 0.000 0.280 50 S C -0.858 173.525 174.600 -0.362 0.000 1.150 50 S CA -0.630 57.246 58.200 -0.539 0.000 0.978 50 S CB 0.468 63.138 63.200 -0.884 0.000 1.041 50 S HN 0.805 nan 8.310 nan 0.000 0.485 51 Y N 3.380 123.611 120.300 -0.114 0.000 2.561 51 Y HA 0.321 4.871 4.550 -0.000 0.000 0.291 51 Y C 1.655 177.504 175.900 -0.085 0.000 1.141 51 Y CA 0.301 58.365 58.100 -0.060 0.000 1.303 51 Y CB 0.468 38.940 38.460 0.021 0.000 1.015 51 Y HN 0.907 nan 8.280 nan 0.000 0.547 52 G N -0.896 107.909 108.800 0.008 0.000 2.327 52 G HA2 0.135 4.095 3.960 -0.000 0.000 0.291 52 G HA3 0.135 4.095 3.960 -0.000 0.000 0.291 52 G C -1.574 173.306 174.900 -0.033 0.000 1.290 52 G CA -1.142 43.947 45.100 -0.019 0.000 0.857 52 G HN -0.238 nan 8.290 nan 0.000 0.520 53 V N 1.864 121.770 119.914 -0.013 0.000 2.644 53 V HA 0.139 4.259 4.120 -0.000 0.000 0.305 53 V C 1.232 177.334 176.094 0.014 0.000 1.053 53 V CA 1.596 63.898 62.300 0.004 0.000 1.186 53 V CB 0.730 32.560 31.823 0.011 0.000 0.895 53 V HN 1.066 nan 8.190 nan 0.000 0.490 54 N N 1.120 119.831 118.700 0.018 0.000 2.972 54 N HA -0.165 4.575 4.740 -0.000 0.000 0.225 54 N C 0.435 175.954 175.510 0.014 0.000 0.883 54 N CA 1.534 54.596 53.050 0.020 0.000 1.010 54 N CB -0.893 37.607 38.487 0.021 0.000 1.052 54 N HN 0.833 nan 8.380 nan 0.000 0.598 55 S N 0.571 116.272 115.700 0.002 0.000 2.429 55 S HA 0.642 5.112 4.470 -0.000 0.000 0.302 55 S C -0.138 174.417 174.600 -0.075 0.000 1.115 55 S CA 0.362 58.547 58.200 -0.024 0.000 1.095 55 S CB 0.880 64.090 63.200 0.016 0.000 0.987 55 S HN 0.291 nan 8.310 nan 0.000 0.474 56 T N 2.245 116.749 114.554 -0.084 0.000 3.031 56 T HA 0.584 4.934 4.350 -0.000 0.000 0.305 56 T C -1.333 173.259 174.700 -0.180 0.000 0.985 56 T CA -0.895 61.166 62.100 -0.065 0.000 1.008 56 T CB 1.420 70.308 68.868 0.033 0.000 1.005 56 T HN 0.490 nan 8.240 nan 0.000 0.444 57 E N 1.902 121.863 120.200 -0.398 0.000 2.238 57 E HA 0.429 4.779 4.350 -0.000 0.000 0.267 57 E C -0.753 175.601 176.600 -0.410 0.000 0.887 57 E CA -0.905 55.133 56.400 -0.602 0.000 0.769 57 E CB 2.893 31.783 29.700 -1.351 0.000 1.187 57 E HN 0.601 nan 8.360 nan 0.000 0.416 58 K N 0.303 120.585 120.400 -0.196 0.000 2.234 58 K HA 0.328 4.648 4.320 -0.000 0.000 0.282 58 K C 1.058 177.643 176.600 -0.024 0.000 1.039 58 K CA -0.047 56.166 56.287 -0.123 0.000 0.928 58 K CB 0.888 33.348 32.500 -0.067 0.000 1.039 58 K HN 0.646 nan 8.250 nan 0.000 0.470 59 G N 2.244 111.061 108.800 0.028 0.000 2.744 59 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.211 59 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.211 59 G C -0.243 174.712 174.900 0.090 0.000 1.146 59 G CA 0.274 45.487 45.100 0.187 0.000 0.787 59 G HN 0.628 nan 8.290 nan 0.000 0.534 60 D N -0.566 119.838 120.400 0.007 0.000 2.575 60 D HA 0.289 4.929 4.640 -0.000 0.000 0.250 60 D C 1.385 177.685 176.300 0.000 0.000 1.279 60 D CA -0.618 53.410 54.000 0.047 0.000 0.925 60 D CB 1.272 42.143 40.800 0.118 0.000 1.261 60 D HN -0.065 nan 8.370 nan 0.000 0.567 61 L N 2.279 123.517 121.223 0.025 0.000 2.083 61 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 61 L C 2.367 179.253 176.870 0.026 0.000 1.083 61 L CA 1.463 56.316 54.840 0.021 0.000 0.752 61 L CB -0.629 41.447 42.059 0.029 0.000 0.899 61 L HN 0.473 nan 8.230 nan 0.000 0.433 62 S N -1.433 114.289 115.700 0.037 0.000 2.423 62 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 62 S C 1.312 175.951 174.600 0.064 0.000 1.014 62 S CA 0.390 58.619 58.200 0.048 0.000 0.965 62 S CB -0.445 62.785 63.200 0.050 0.000 0.785 62 S HN 0.299 nan 8.310 nan 0.000 0.495 63 S N 2.743 118.478 115.700 0.059 0.000 2.575 63 S HA -0.014 4.456 4.470 -0.000 0.000 0.295 63 S C 0.840 175.491 174.600 0.086 0.000 1.267 63 S CA -0.165 58.079 58.200 0.074 0.000 1.074 63 S CB 0.101 63.298 63.200 -0.004 0.000 0.829 63 S HN 0.679 nan 8.310 nan 0.000 0.497 64 E N 2.993 123.261 120.200 0.114 0.000 2.411 64 E HA 0.169 4.519 4.350 -0.000 0.000 0.204 64 E C -0.187 176.424 176.600 0.017 0.000 1.059 64 E CA -0.529 55.923 56.400 0.086 0.000 1.112 64 E CB -0.016 29.755 29.700 0.118 0.000 1.168 64 E HN 0.474 nan 8.360 nan 0.000 0.445 65 S N 0.613 116.337 115.700 0.040 0.000 2.654 65 S HA 0.545 5.015 4.470 -0.000 0.000 0.283 65 S C 0.254 174.818 174.600 -0.060 0.000 1.180 65 S CA -0.453 57.712 58.200 -0.059 0.000 1.021 65 S CB 1.585 64.766 63.200 -0.032 0.000 1.018 65 S HN 0.296 nan 8.310 nan 0.000 0.532 66 T N -1.574 112.808 114.554 -0.287 0.000 2.916 66 T HA 0.783 5.133 4.350 -0.000 0.000 0.292 66 T C -0.133 174.198 174.700 -0.614 0.000 1.055 66 T CA -0.636 61.224 62.100 -0.400 0.000 1.009 66 T CB 0.939 69.679 68.868 -0.212 0.000 1.118 66 T HN 1.428 nan 8.240 nan 0.000 0.497 67 V N -1.121 118.424 119.914 -0.615 0.000 3.126 67 V HA 1.009 5.129 4.120 -0.000 0.000 0.314 67 V C -0.325 175.650 176.094 -0.199 0.000 1.138 67 V CA -0.804 61.185 62.300 -0.518 0.000 1.034 67 V CB 1.408 32.804 31.823 -0.711 0.000 1.075 67 V HN 1.481 nan 8.190 nan 0.000 0.442 68 S N 1.016 116.673 115.700 -0.072 0.000 2.564 68 S HA 0.864 5.334 4.470 -0.000 0.000 0.274 68 S C -0.887 173.846 174.600 0.222 0.000 1.124 68 S CA -0.894 57.343 58.200 0.061 0.000 0.869 68 S CB 2.366 65.571 63.200 0.008 0.000 1.105 68 S HN 1.112 nan 8.310 nan 0.000 0.472 69 R N 1.476 122.084 120.500 0.181 0.000 2.576 69 R HA 0.508 4.848 4.340 -0.000 0.000 0.283 69 R C 0.072 176.427 176.300 0.092 0.000 1.493 69 R CA -0.395 55.809 56.100 0.172 0.000 1.170 69 R CB -0.038 30.320 30.300 0.098 0.000 1.189 69 R HN 0.872 nan 8.270 nan 0.000 0.542 70 I N -1.688 118.941 120.570 0.098 0.000 4.181 70 I HA 0.488 4.658 4.170 -0.000 0.000 0.331 70 I C -0.034 176.124 176.117 0.069 0.000 1.312 70 I CA -0.352 60.989 61.300 0.068 0.000 1.146 70 I CB 0.353 38.389 38.000 0.060 0.000 1.074 70 I HN -0.024 nan 8.210 nan 0.000 0.402 71 R N 0.803 121.358 120.500 0.091 0.000 2.686 71 R HA 0.419 4.759 4.340 -0.000 0.000 0.283 71 R C 0.451 176.759 176.300 0.013 0.000 0.978 71 R CA -0.634 55.499 56.100 0.055 0.000 0.897 71 R CB 1.376 31.733 30.300 0.096 0.000 1.192 71 R HN -0.104 nan 8.270 nan 0.000 0.457 72 T N 1.034 115.570 114.554 -0.030 0.000 2.759 72 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 72 T C 1.444 176.093 174.700 -0.084 0.000 1.042 72 T CA 1.287 63.357 62.100 -0.050 0.000 1.140 72 T CB 0.142 68.984 68.868 -0.043 0.000 0.864 72 T HN 0.442 nan 8.240 nan 0.000 0.455 73 E N 0.319 120.418 120.200 -0.168 0.000 2.077 73 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 73 E C 0.184 176.622 176.600 -0.270 0.000 0.989 73 E CA 0.896 57.111 56.400 -0.307 0.000 0.800 73 E CB 0.082 29.440 29.700 -0.570 0.000 0.746 73 E HN 0.560 nan 8.360 nan 0.000 0.452 74 H N -1.459 117.665 119.070 0.090 0.000 2.469 74 H HA 0.228 4.784 4.556 -0.000 0.000 0.342 74 H C -1.041 174.443 175.328 0.262 0.000 1.115 74 H CA -0.554 55.582 56.048 0.146 0.000 1.204 74 H CB 0.970 30.798 29.762 0.109 0.000 1.492 74 H HN -0.045 nan 8.280 nan 0.000 0.499 75 F N 5.190 125.276 119.950 0.227 0.000 2.710 75 F HA 0.287 4.814 4.527 -0.000 0.000 0.345 75 F C -2.747 173.296 175.800 0.405 0.000 1.362 75 F CA -2.781 55.360 58.000 0.236 0.000 1.175 75 F CB 0.861 39.954 39.000 0.155 0.000 1.561 75 F HN 0.249 nan 8.300 nan 0.000 0.593 76 P HA 0.204 nan 4.420 nan 0.000 0.277 76 P C -1.157 175.955 177.300 -0.313 0.000 1.240 76 P CA -0.372 62.733 63.100 0.008 0.000 0.798 76 P CB 2.075 33.752 31.700 -0.038 0.000 0.979 77 L N 2.561 123.464 121.223 -0.532 0.000 2.356 77 L HA 0.467 4.807 4.340 -0.000 0.000 0.277 77 L C -0.930 175.574 176.870 -0.610 0.000 0.996 77 L CA -0.160 54.149 54.840 -0.884 0.000 0.822 77 L CB 1.505 42.532 42.059 -1.719 0.000 1.256 77 L HN 0.334 nan 8.230 nan 0.000 0.413 78 T N 6.304 120.557 114.554 -0.501 0.000 2.829 78 T HA 0.569 4.919 4.350 -0.000 0.000 0.280 78 T C -0.154 174.333 174.700 -0.355 0.000 0.999 78 T CA -0.329 61.553 62.100 -0.364 0.000 0.983 78 T CB 1.585 70.296 68.868 -0.261 0.000 0.968 78 T HN 0.457 nan 8.240 nan 0.000 0.446 79 L N 3.160 124.183 121.223 -0.332 0.000 2.295 79 L HA 0.391 4.731 4.340 -0.000 0.000 0.281 79 L C 1.345 178.104 176.870 -0.186 0.000 1.018 79 L CA -0.531 54.120 54.840 -0.315 0.000 0.841 79 L CB 1.451 43.243 42.059 -0.445 0.000 1.218 79 L HN 0.623 nan 8.230 nan 0.000 0.424 80 E N 1.022 121.146 120.200 -0.127 0.000 2.204 80 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 80 E C 0.230 176.812 176.600 -0.029 0.000 0.989 80 E CA 0.757 57.114 56.400 -0.072 0.000 0.824 80 E CB 0.355 30.023 29.700 -0.052 0.000 0.756 80 E HN 0.378 nan 8.360 nan 0.000 0.477 81 S N -0.462 115.243 115.700 0.007 0.000 2.571 81 S HA 0.595 5.065 4.470 -0.000 0.000 0.238 81 S C -1.128 173.574 174.600 0.170 0.000 1.153 81 S CA -0.289 57.950 58.200 0.064 0.000 1.141 81 S CB 0.625 63.862 63.200 0.062 0.000 1.133 81 S HN 0.353 nan 8.310 nan 0.000 0.464 82 A N 4.867 127.776 122.820 0.147 0.000 2.561 82 A HA 0.379 4.699 4.320 -0.000 0.000 0.251 82 A C 0.468 178.169 177.584 0.196 0.000 1.062 82 A CA 0.459 52.661 52.037 0.274 0.000 0.761 82 A CB 0.114 19.200 19.000 0.144 0.000 0.986 82 A HN 0.790 nan 8.150 nan 0.000 0.510 83 R N 2.901 123.461 120.500 0.100 0.000 2.803 83 R HA 0.376 4.716 4.340 -0.000 0.000 0.276 83 R C -2.201 174.036 176.300 -0.105 0.000 0.978 83 R CA -2.051 53.972 56.100 -0.128 0.000 0.939 83 R CB 0.944 31.071 30.300 -0.289 0.000 1.179 83 R HN 0.326 nan 8.270 nan 0.000 0.472 84 P HA -0.232 nan 4.420 nan 0.000 0.217 84 P C 1.023 178.331 177.300 0.014 0.000 1.148 84 P CA 1.586 64.702 63.100 0.026 0.000 0.834 84 P CB 0.130 31.851 31.700 0.035 0.000 0.783 85 S N -2.286 113.364 115.700 -0.082 0.000 2.507 85 S HA -0.174 4.296 4.470 -0.000 0.000 0.235 85 S C 1.524 176.141 174.600 0.029 0.000 0.988 85 S CA 0.865 59.035 58.200 -0.051 0.000 0.944 85 S CB -1.584 61.562 63.200 -0.089 0.000 0.762 85 S HN 0.397 nan 8.310 nan 0.000 0.526 86 H N 0.936 120.083 119.070 0.128 0.000 2.547 86 H HA 0.137 4.693 4.556 -0.000 0.000 0.272 86 H C 0.201 175.677 175.328 0.246 0.000 0.989 86 H CA 0.409 56.571 56.048 0.190 0.000 1.214 86 H CB -0.098 29.751 29.762 0.144 0.000 1.389 86 H HN 0.261 nan 8.280 nan 0.000 0.577 87 T N 1.247 115.965 114.554 0.274 0.000 2.758 87 T HA 0.135 4.484 4.350 -0.000 0.000 0.281 87 T C 0.080 174.904 174.700 0.207 0.000 0.963 87 T CA 0.355 62.600 62.100 0.242 0.000 1.201 87 T CB 0.183 69.163 68.868 0.186 0.000 0.906 87 T HN 0.199 nan 8.240 nan 0.000 0.528 88 S N 1.678 117.512 115.700 0.224 0.000 2.656 88 S HA 0.434 4.904 4.470 -0.000 0.000 0.265 88 S C -1.848 172.771 174.600 0.031 0.000 1.132 88 S CA -0.900 57.328 58.200 0.047 0.000 0.819 88 S CB 1.535 64.612 63.200 -0.205 0.000 1.119 88 S HN 0.677 nan 8.310 nan 0.000 0.476 89 Q N 1.072 120.799 119.800 -0.122 0.000 2.307 89 Q HA 0.605 4.945 4.340 -0.000 0.000 0.262 89 Q C -2.226 173.672 176.000 -0.171 0.000 0.961 89 Q CA -0.122 55.652 55.803 -0.048 0.000 0.882 89 Q CB 0.750 29.475 28.738 -0.021 0.000 1.264 89 Q HN 0.561 nan 8.270 nan 0.000 0.446 90 Y N 3.942 124.330 120.300 0.147 0.000 2.328 90 Y HA 0.474 5.024 4.550 -0.000 0.000 0.333 90 Y C -0.819 175.306 175.900 0.375 0.000 0.958 90 Y CA -0.658 57.613 58.100 0.284 0.000 1.167 90 Y CB 1.204 39.811 38.460 0.245 0.000 1.151 90 Y HN 0.515 nan 8.280 nan 0.000 0.470 91 L N 4.111 125.625 121.223 0.485 0.000 2.325 91 L HA 0.502 4.841 4.340 -0.000 0.000 0.281 91 L C -0.503 176.493 176.870 0.210 0.000 1.004 91 L CA -0.612 54.434 54.840 0.342 0.000 0.823 91 L CB 1.362 43.610 42.059 0.316 0.000 1.236 91 L HN 0.693 nan 8.230 nan 0.000 0.415 92 c N 3.625 122.096 118.600 -0.216 0.000 2.370 92 c HA 0.942 5.512 4.570 -0.000 0.000 0.354 92 c C 0.309 174.257 174.090 -0.236 0.000 1.218 92 c CA -0.225 55.700 56.329 -0.673 0.000 2.154 92 c CB 0.601 42.372 42.510 -1.232 0.000 2.391 92 c HN 0.931 nan 8.230 nan 0.000 0.540 93 A N 3.351 126.054 122.820 -0.194 0.000 2.556 93 A HA 0.893 5.213 4.320 -0.000 0.000 0.294 93 A C -0.517 177.112 177.584 0.074 0.000 1.091 93 A CA -0.064 51.833 52.037 -0.234 0.000 0.704 93 A CB 1.556 20.121 19.000 -0.724 0.000 1.300 93 A HN 1.650 nan 8.150 nan 0.000 0.406 94 S N -0.044 115.724 115.700 0.113 0.000 2.634 94 S HA 0.932 5.402 4.470 -0.000 0.000 0.296 94 S C -0.288 174.487 174.600 0.292 0.000 1.104 94 S CA 0.148 58.491 58.200 0.239 0.000 0.920 94 S CB 1.605 64.962 63.200 0.261 0.000 1.111 94 S HN 2.243 nan 8.310 nan 0.000 0.493 95 S N -0.204 115.593 115.700 0.161 0.000 2.638 95 S HA 0.810 5.279 4.470 -0.000 0.000 0.274 95 S C -1.284 173.053 174.600 -0.440 0.000 1.157 95 S CA -0.695 57.446 58.200 -0.097 0.000 0.826 95 S CB 1.843 65.043 63.200 0.001 0.000 1.139 95 S HN 0.975 nan 8.310 nan 0.000 0.474 96 E N -0.389 119.560 120.200 -0.420 0.000 2.413 96 E HA 0.504 4.854 4.350 -0.000 0.000 0.277 96 E C -1.692 174.794 176.600 -0.192 0.000 0.958 96 E CA -0.869 55.367 56.400 -0.272 0.000 0.779 96 E CB 1.360 30.908 29.700 -0.254 0.000 1.278 96 E HN 0.556 nan 8.360 nan 0.000 0.456 97 F N 2.454 122.373 119.950 -0.052 0.000 2.462 97 F HA 0.306 4.833 4.527 -0.000 0.000 0.360 97 F C 0.372 176.163 175.800 -0.016 0.000 1.134 97 F CA -0.137 57.844 58.000 -0.030 0.000 1.148 97 F CB 0.444 39.429 39.000 -0.025 0.000 1.147 97 F HN -0.014 nan 8.300 nan 0.000 0.550 98 R N 3.345 123.913 120.500 0.114 0.000 2.451 98 R HA 0.211 4.551 4.340 -0.000 0.000 0.307 98 R C -0.739 175.598 176.300 0.062 0.000 0.965 98 R CA -0.703 55.447 56.100 0.084 0.000 0.865 98 R CB 1.373 31.712 30.300 0.065 0.000 1.174 98 R HN 0.687 nan 8.270 nan 0.000 0.455 99 D N 1.780 122.217 120.400 0.063 0.000 2.746 99 D HA -0.165 4.474 4.640 -0.000 0.000 0.236 99 D C 0.767 177.100 176.300 0.056 0.000 1.129 99 D CA 1.514 55.541 54.000 0.045 0.000 0.691 99 D CB -0.980 39.836 40.800 0.026 0.000 1.077 99 D HN 1.066 nan 8.370 nan 0.000 0.432 100 G N -0.165 108.693 108.800 0.097 0.000 2.168 100 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.257 100 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.257 100 G C 0.001 174.981 174.900 0.134 0.000 0.997 100 G CA 0.392 45.572 45.100 0.133 0.000 0.708 100 G HN 0.462 nan 8.290 nan 0.000 0.520 101 N N 0.207 118.956 118.700 0.082 0.000 2.354 101 N HA 0.410 5.150 4.740 -0.000 0.000 0.287 101 N C -0.545 174.879 175.510 -0.143 0.000 1.016 101 N CA -0.656 52.381 53.050 -0.022 0.000 0.871 101 N CB 1.664 40.126 38.487 -0.041 0.000 1.299 101 N HN 0.258 nan 8.380 nan 0.000 0.482 102 E N 1.546 121.572 120.200 -0.291 0.000 2.059 102 E HA 0.008 4.358 4.350 -0.000 0.000 0.262 102 E C -0.712 175.718 176.600 -0.283 0.000 1.230 102 E CA 0.257 56.397 56.400 -0.435 0.000 0.951 102 E CB -0.017 29.409 29.700 -0.456 0.000 1.038 102 E HN 0.195 nan 8.360 nan 0.000 0.425 103 K N 4.130 124.376 120.400 -0.258 0.000 2.253 103 K HA 0.245 4.565 4.320 -0.000 0.000 0.277 103 K C -0.709 175.688 176.600 -0.337 0.000 1.053 103 K CA -0.799 55.321 56.287 -0.278 0.000 0.892 103 K CB 0.888 33.244 32.500 -0.240 0.000 1.102 103 K HN 0.301 nan 8.250 nan 0.000 0.469 104 L N 3.521 124.515 121.223 -0.381 0.000 2.357 104 L HA 0.442 4.782 4.340 -0.000 0.000 0.273 104 L C -0.654 175.913 176.870 -0.504 0.000 1.080 104 L CA 0.076 54.688 54.840 -0.380 0.000 0.803 104 L CB 0.367 42.141 42.059 -0.475 0.000 1.174 104 L HN 0.420 nan 8.230 nan 0.000 0.443 105 F N 2.186 122.027 119.950 -0.182 0.000 2.518 105 F HA 0.498 5.025 4.527 -0.000 0.000 0.323 105 F C -0.413 175.263 175.800 -0.207 0.000 1.129 105 F CA -0.412 57.540 58.000 -0.079 0.000 0.920 105 F CB 1.304 40.301 39.000 -0.005 0.000 1.160 105 F HN 0.125 nan 8.300 nan 0.000 0.440 106 F N 1.157 121.150 119.950 0.072 0.000 2.425 106 F HA 0.656 5.183 4.527 -0.000 0.000 0.331 106 F C 0.965 176.754 175.800 -0.018 0.000 1.085 106 F CA -0.692 57.307 58.000 -0.001 0.000 1.028 106 F CB 1.383 40.344 39.000 -0.064 0.000 1.177 106 F HN 0.541 nan 8.300 nan 0.000 0.487 107 G N 0.022 108.890 108.800 0.114 0.000 2.653 107 G HA2 0.295 4.255 3.960 -0.000 0.000 0.265 107 G HA3 0.295 4.255 3.960 -0.000 0.000 0.265 107 G C 0.479 175.428 174.900 0.081 0.000 1.237 107 G CA -0.169 44.962 45.100 0.052 0.000 0.946 107 G HN 0.713 nan 8.290 nan 0.000 0.522 108 S N -1.239 114.481 115.700 0.033 0.000 2.631 108 S HA 0.454 4.924 4.470 -0.000 0.000 0.217 108 S C 1.130 175.717 174.600 -0.020 0.000 0.958 108 S CA 0.491 58.691 58.200 0.000 0.000 0.920 108 S CB -0.544 62.643 63.200 -0.021 0.000 0.776 108 S HN 2.304 nan 8.310 nan 0.000 0.517 109 G N 0.185 109.002 108.800 0.028 0.000 2.712 109 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.686 109 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.686 109 G C -0.668 174.236 174.900 0.007 0.000 1.321 109 G CA -0.596 44.536 45.100 0.053 0.000 0.813 109 G HN 0.438 nan 8.290 nan 0.000 0.599 110 T N 1.122 115.732 114.554 0.094 0.000 2.792 110 T HA 0.536 4.886 4.350 -0.000 0.000 0.280 110 T C 0.124 174.842 174.700 0.030 0.000 0.990 110 T CA -0.298 61.809 62.100 0.013 0.000 0.960 110 T CB 1.726 70.648 68.868 0.090 0.000 0.939 110 T HN 0.739 nan 8.240 nan 0.000 0.439 111 Q N 3.102 122.804 119.800 -0.162 0.000 2.377 111 Q HA 0.492 4.832 4.340 -0.000 0.000 0.249 111 Q C -1.182 174.834 176.000 0.028 0.000 1.005 111 Q CA -0.569 55.178 55.803 -0.094 0.000 0.912 111 Q CB 0.250 28.819 28.738 -0.282 0.000 1.223 111 Q HN 0.505 nan 8.270 nan 0.000 0.459 112 L N 3.191 124.541 121.223 0.212 0.000 2.272 112 L HA 0.603 4.943 4.340 -0.000 0.000 0.289 112 L C -0.946 176.106 176.870 0.304 0.000 1.032 112 L CA 0.149 55.139 54.840 0.250 0.000 0.810 112 L CB 1.782 43.998 42.059 0.261 0.000 1.205 112 L HN 0.562 nan 8.230 nan 0.000 0.422 113 S N 4.989 120.874 115.700 0.308 0.000 2.530 113 S HA 0.686 5.156 4.470 -0.000 0.000 0.322 113 S C -1.006 173.688 174.600 0.157 0.000 1.085 113 S CA -0.603 57.722 58.200 0.207 0.000 1.096 113 S CB 0.878 64.117 63.200 0.065 0.000 0.988 113 S HN 0.435 nan 8.310 nan 0.000 0.466 114 V N 6.949 126.959 119.914 0.161 0.000 2.347 114 V HA 0.494 4.614 4.120 -0.000 0.000 0.280 114 V C -0.302 175.870 176.094 0.130 0.000 1.021 114 V CA -0.557 61.827 62.300 0.140 0.000 0.847 114 V CB 0.956 32.872 31.823 0.154 0.000 0.990 114 V HN 0.821 nan 8.190 nan 0.000 0.444 115 L N 3.761 125.059 121.223 0.125 0.000 2.341 115 L HA 0.504 4.843 4.340 -0.000 0.000 0.278 115 L C 1.163 178.095 176.870 0.104 0.000 1.005 115 L CA -0.436 54.485 54.840 0.135 0.000 0.818 115 L CB 2.290 44.455 42.059 0.177 0.000 1.259 115 L HN 0.576 nan 8.230 nan 0.000 0.418 116 E N 0.570 120.823 120.200 0.088 0.000 2.110 116 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 116 E C -0.088 176.548 176.600 0.060 0.000 0.988 116 E CA 1.111 57.548 56.400 0.062 0.000 0.804 116 E CB 0.282 30.010 29.700 0.047 0.000 0.745 116 E HN 0.430 nan 8.360 nan 0.000 0.458 117 D N -0.499 119.946 120.400 0.076 0.000 2.505 117 D HA 0.068 4.708 4.640 -0.000 0.000 0.250 117 D C 0.164 176.528 176.300 0.107 0.000 1.164 117 D CA -0.388 53.652 54.000 0.065 0.000 0.870 117 D CB 1.351 42.178 40.800 0.044 0.000 1.160 117 D HN -0.149 nan 8.370 nan 0.000 0.549 118 L N 3.722 125.016 121.223 0.119 0.000 2.456 118 L HA 0.004 4.344 4.340 -0.000 0.000 0.224 118 L C 1.817 178.845 176.870 0.264 0.000 1.148 118 L CA 0.762 55.728 54.840 0.210 0.000 0.825 118 L CB -1.126 41.093 42.059 0.268 0.000 0.937 118 L HN 0.436 nan 8.230 nan 0.000 0.450 119 N N 0.227 118.985 118.700 0.096 0.000 2.520 119 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 119 N C 1.304 176.807 175.510 -0.012 0.000 1.068 119 N CA 0.842 53.898 53.050 0.009 0.000 0.911 119 N CB 0.085 38.511 38.487 -0.103 0.000 0.961 119 N HN 0.320 nan 8.380 nan 0.000 0.446 120 K N -0.447 120.009 120.400 0.093 0.000 2.458 120 K HA 0.123 4.443 4.320 -0.000 0.000 0.194 120 K C -0.297 176.483 176.600 0.299 0.000 1.024 120 K CA 0.015 56.414 56.287 0.186 0.000 1.108 120 K CB 0.764 33.345 32.500 0.136 0.000 0.846 120 K HN -0.025 nan 8.250 nan 0.000 0.518 121 V N 1.829 121.807 119.914 0.106 0.000 2.432 121 V HA 0.308 4.428 4.120 -0.000 0.000 0.275 121 V C -0.517 175.487 176.094 -0.150 0.000 1.043 121 V CA -0.361 62.049 62.300 0.184 0.000 0.925 121 V CB 0.279 32.212 31.823 0.183 0.000 0.985 121 V HN 0.009 nan 8.190 nan 0.000 0.466 122 F N 5.708 125.784 119.950 0.210 0.000 2.574 122 F HA 0.557 5.084 4.527 -0.000 0.000 0.313 122 F C -2.387 173.192 175.800 -0.369 0.000 1.130 122 F CA -2.051 55.953 58.000 0.006 0.000 0.936 122 F CB 2.826 41.857 39.000 0.053 0.000 1.219 122 F HN 0.316 nan 8.300 nan 0.000 0.445 123 P HA 0.257 nan 4.420 nan 0.000 0.276 123 P C -2.808 174.266 177.300 -0.376 0.000 1.252 123 P CA -1.818 60.709 63.100 -0.956 0.000 0.802 123 P CB 0.615 32.014 31.700 -0.502 0.000 1.035 124 P HA 0.171 nan 4.420 nan 0.000 0.271 124 P C -0.450 176.838 177.300 -0.021 0.000 1.218 124 P CA 0.174 63.268 63.100 -0.009 0.000 0.780 124 P CB 0.716 32.372 31.700 -0.074 0.000 0.901 125 E N 0.515 120.740 120.200 0.042 0.000 2.242 125 E HA 0.461 4.811 4.350 -0.000 0.000 0.275 125 E C -0.684 175.938 176.600 0.038 0.000 1.002 125 E CA -1.037 55.377 56.400 0.023 0.000 0.841 125 E CB 1.315 31.032 29.700 0.028 0.000 1.109 125 E HN 0.152 nan 8.360 nan 0.000 0.394 126 V N 1.385 121.304 119.914 0.007 0.000 2.531 126 V HA 0.681 4.801 4.120 -0.000 0.000 0.301 126 V C -0.580 175.506 176.094 -0.013 0.000 1.034 126 V CA -0.758 61.541 62.300 -0.001 0.000 0.865 126 V CB 1.529 33.321 31.823 -0.051 0.000 0.995 126 V HN 0.796 nan 8.190 nan 0.000 0.424 127 A N 4.037 126.867 122.820 0.016 0.000 2.386 127 A HA 0.906 5.226 4.320 -0.000 0.000 0.311 127 A C -1.099 176.447 177.584 -0.064 0.000 1.068 127 A CA -0.629 51.351 52.037 -0.095 0.000 0.743 127 A CB 2.025 20.904 19.000 -0.201 0.000 1.258 127 A HN 0.645 nan 8.150 nan 0.000 0.429 128 V N 2.328 122.144 119.914 -0.163 0.000 2.398 128 V HA 0.472 4.592 4.120 -0.000 0.000 0.286 128 V C -1.149 174.840 176.094 -0.174 0.000 1.026 128 V CA -0.174 62.126 62.300 -0.001 0.000 0.868 128 V CB 0.866 32.739 31.823 0.082 0.000 0.982 128 V HN 0.677 nan 8.190 nan 0.000 0.443 129 F N 2.642 122.638 119.950 0.077 0.000 2.415 129 F HA 0.464 4.990 4.527 -0.000 0.000 0.348 129 F C 0.810 176.584 175.800 -0.042 0.000 1.119 129 F CA -0.709 57.308 58.000 0.028 0.000 1.069 129 F CB 0.969 39.979 39.000 0.017 0.000 1.124 129 F HN 0.454 nan 8.300 nan 0.000 0.472 130 E N 3.831 124.062 120.200 0.052 0.000 2.366 130 E HA 0.211 4.561 4.350 -0.000 0.000 0.266 130 E C -2.221 174.198 176.600 -0.301 0.000 1.051 130 E CA -1.803 54.496 56.400 -0.168 0.000 0.884 130 E CB 0.323 30.044 29.700 0.035 0.000 1.006 130 E HN 0.268 nan 8.360 nan 0.000 0.417 131 P HA -0.096 nan 4.420 nan 0.000 0.265 131 P C -0.545 176.585 177.300 -0.283 0.000 1.187 131 P CA 0.258 63.030 63.100 -0.547 0.000 0.766 131 P CB 0.507 31.651 31.700 -0.926 0.000 0.820 132 S N 1.726 117.328 115.700 -0.163 0.000 2.516 132 S HA 0.004 4.474 4.470 -0.000 0.000 0.282 132 S C 1.400 175.969 174.600 -0.052 0.000 1.286 132 S CA -0.302 57.854 58.200 -0.073 0.000 1.066 132 S CB 0.258 63.428 63.200 -0.050 0.000 0.884 132 S HN 0.462 nan 8.310 nan 0.000 0.491 133 E N 5.116 125.314 120.200 -0.003 0.000 2.153 133 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 133 E C 1.886 178.504 176.600 0.029 0.000 0.988 133 E CA 1.696 58.114 56.400 0.031 0.000 0.811 133 E CB -0.502 29.233 29.700 0.059 0.000 0.746 133 E HN 0.798 nan 8.360 nan 0.000 0.466 134 A N 0.738 123.567 122.820 0.015 0.000 1.933 134 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 134 A C 2.204 179.810 177.584 0.035 0.000 1.175 134 A CA 1.658 53.704 52.037 0.014 0.000 0.628 134 A CB -0.620 18.373 19.000 -0.012 0.000 0.814 134 A HN 0.455 nan 8.150 nan 0.000 0.444 135 E N -0.157 120.053 120.200 0.016 0.000 2.047 135 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 135 E C 1.903 178.525 176.600 0.037 0.000 0.987 135 E CA 1.312 57.728 56.400 0.026 0.000 0.799 135 E CB -0.210 29.471 29.700 -0.031 0.000 0.752 135 E HN 0.653 nan 8.360 nan 0.000 0.449 136 I N 1.238 121.818 120.570 0.016 0.000 2.099 136 I HA -0.307 3.863 4.170 -0.000 0.000 0.239 136 I C 2.704 178.858 176.117 0.061 0.000 1.066 136 I CA 1.637 62.959 61.300 0.036 0.000 1.324 136 I CB -0.355 37.681 38.000 0.059 0.000 1.037 136 I HN 0.174 nan 8.210 nan 0.000 0.401 137 S N -0.906 114.838 115.700 0.074 0.000 2.419 137 S HA -0.266 4.204 4.470 -0.000 0.000 0.233 137 S C 1.957 176.624 174.600 0.111 0.000 1.016 137 S CA 1.230 59.479 58.200 0.081 0.000 0.974 137 S CB -0.735 62.508 63.200 0.073 0.000 0.786 137 S HN 0.569 nan 8.310 nan 0.000 0.492 138 H N -0.133 118.941 119.070 0.006 0.000 2.486 138 H HA 0.145 4.701 4.556 -0.000 0.000 0.287 138 H C 1.487 176.816 175.328 0.001 0.000 1.010 138 H CA 1.386 57.436 56.048 0.002 0.000 1.324 138 H CB 0.452 30.212 29.762 -0.004 0.000 1.446 138 H HN 0.480 nan 8.280 nan 0.000 0.537 139 T N -0.663 113.855 114.554 -0.060 0.000 2.958 139 T HA 0.054 4.404 4.350 -0.000 0.000 0.256 139 T C 0.078 174.741 174.700 -0.062 0.000 0.983 139 T CA 0.145 62.171 62.100 -0.123 0.000 0.924 139 T CB 0.307 69.143 68.868 -0.054 0.000 1.136 139 T HN 0.238 nan 8.240 nan 0.000 0.506 140 Q N 0.650 120.440 119.800 -0.017 0.000 2.489 140 Q HA -0.108 4.232 4.340 -0.000 0.000 0.259 140 Q C -0.581 175.431 176.000 0.020 0.000 0.934 140 Q CA 1.140 56.949 55.803 0.010 0.000 1.131 140 Q CB -1.630 27.109 28.738 0.001 0.000 1.472 140 Q HN 0.538 nan 8.270 nan 0.000 0.560 141 K N -1.165 119.238 120.400 0.005 0.000 2.512 141 K HA 0.888 5.208 4.320 -0.000 0.000 0.263 141 K C -1.185 175.392 176.600 -0.039 0.000 0.966 141 K CA -0.344 55.938 56.287 -0.008 0.000 0.851 141 K CB 2.216 34.697 32.500 -0.031 0.000 1.395 141 K HN 0.037 nan 8.250 nan 0.000 0.440 142 A N 1.301 124.076 122.820 -0.076 0.000 2.385 142 A HA 0.486 4.806 4.320 -0.000 0.000 0.290 142 A C -1.015 176.411 177.584 -0.265 0.000 1.094 142 A CA -0.648 51.270 52.037 -0.200 0.000 0.729 142 A CB 1.007 19.872 19.000 -0.226 0.000 1.194 142 A HN 0.517 nan 8.150 nan 0.000 0.442 143 T N 3.381 117.770 114.554 -0.274 0.000 2.743 143 T HA 0.515 4.865 4.350 -0.000 0.000 0.292 143 T C -0.209 174.301 174.700 -0.317 0.000 0.972 143 T CA -0.146 61.796 62.100 -0.263 0.000 0.967 143 T CB 0.405 69.174 68.868 -0.165 0.000 0.926 143 T HN 0.388 nan 8.240 nan 0.000 0.459 144 L N 3.594 124.596 121.223 -0.368 0.000 2.326 144 L HA 0.506 4.846 4.340 -0.000 0.000 0.278 144 L C -0.004 176.866 176.870 0.000 0.000 1.092 144 L CA -0.430 54.258 54.840 -0.254 0.000 0.810 144 L CB 1.115 42.968 42.059 -0.345 0.000 1.153 144 L HN 0.373 nan 8.230 nan 0.000 0.439 145 V N 2.026 122.053 119.914 0.187 0.000 2.459 145 V HA 0.358 4.478 4.120 -0.000 0.000 0.295 145 V C -0.475 175.913 176.094 0.489 0.000 1.029 145 V CA -0.661 61.821 62.300 0.303 0.000 0.874 145 V CB 1.809 33.705 31.823 0.122 0.000 0.985 145 V HN 0.901 nan 8.190 nan 0.000 0.438 146 c N 7.036 125.919 118.600 0.471 0.000 2.322 146 c HA 0.682 5.252 4.570 -0.000 0.000 0.324 146 c C -0.448 173.765 174.090 0.205 0.000 1.284 146 c CA -0.578 55.894 56.329 0.238 0.000 1.606 146 c CB -0.372 42.029 42.510 -0.182 0.000 2.251 146 c HN 0.875 nan 8.230 nan 0.000 0.502 147 L N 5.963 127.339 121.223 0.256 0.000 2.319 147 L HA 0.603 4.943 4.340 -0.000 0.000 0.281 147 L C 0.314 177.286 176.870 0.170 0.000 1.005 147 L CA -0.190 54.779 54.840 0.214 0.000 0.828 147 L CB 1.463 43.693 42.059 0.284 0.000 1.227 147 L HN 0.879 nan 8.230 nan 0.000 0.415 148 A N 2.713 125.631 122.820 0.163 0.000 2.260 148 A HA 0.755 5.075 4.320 -0.000 0.000 0.314 148 A C -0.053 177.734 177.584 0.338 0.000 1.257 148 A CA -0.359 51.795 52.037 0.195 0.000 0.871 148 A CB 0.902 19.977 19.000 0.125 0.000 1.166 148 A HN 0.659 nan 8.150 nan 0.000 0.522 149 T N -1.202 113.519 114.554 0.277 0.000 2.903 149 T HA 0.661 5.011 4.350 -0.000 0.000 0.299 149 T C 0.659 175.443 174.700 0.140 0.000 1.093 149 T CA 0.085 62.292 62.100 0.179 0.000 1.002 149 T CB 1.410 70.329 68.868 0.085 0.000 1.127 149 T HN 2.353 nan 8.240 nan 0.000 0.488 150 G N 1.187 109.971 108.800 -0.027 0.000 2.143 150 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.249 150 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.249 150 G C -0.117 174.780 174.900 -0.004 0.000 0.981 150 G CA 0.222 45.265 45.100 -0.095 0.000 0.665 150 G HN 1.405 nan 8.290 nan 0.000 0.528 151 F N -0.873 119.122 119.950 0.075 0.000 2.371 151 F HA 0.835 5.362 4.527 -0.000 0.000 0.329 151 F C -0.126 175.909 175.800 0.393 0.000 1.107 151 F CA -2.184 55.885 58.000 0.116 0.000 1.137 151 F CB 0.951 39.957 39.000 0.009 0.000 1.214 151 F HN 0.160 nan 8.300 nan 0.000 0.536 152 Y N 3.254 123.844 120.300 0.484 0.000 2.480 152 Y HA 0.410 4.960 4.550 -0.000 0.000 0.329 152 Y C -2.784 173.416 175.900 0.501 0.000 1.127 152 Y CA -2.212 56.176 58.100 0.480 0.000 1.037 152 Y CB 2.263 40.926 38.460 0.338 0.000 1.320 152 Y HN 0.536 nan 8.280 nan 0.000 0.446 153 P HA 0.056 nan 4.420 nan 0.000 0.297 153 P C -0.635 176.644 177.300 -0.034 0.000 1.303 153 P CA 0.002 62.635 63.100 -0.779 0.000 0.753 153 P CB 0.788 31.890 31.700 -0.996 0.000 1.281 154 D N -0.794 119.553 120.400 -0.090 0.000 2.767 154 D HA -0.006 4.634 4.640 -0.000 0.000 0.231 154 D C -0.520 175.934 176.300 0.255 0.000 1.105 154 D CA 0.184 54.213 54.000 0.048 0.000 1.024 154 D CB -1.600 38.965 40.800 -0.391 0.000 1.123 154 D HN 0.287 nan 8.370 nan 0.000 0.470 155 H N 0.759 119.796 119.070 -0.055 0.000 2.348 155 H HA 0.354 4.910 4.556 -0.000 0.000 0.232 155 H C -0.513 174.539 175.328 -0.460 0.000 1.419 155 H CA -0.955 54.802 56.048 -0.484 0.000 1.416 155 H CB 0.636 30.113 29.762 -0.475 0.000 1.510 155 H HN 0.095 nan 8.280 nan 0.000 0.507 156 V N -0.931 118.832 119.914 -0.253 0.000 3.007 156 V HA 0.567 4.687 4.120 -0.000 0.000 0.311 156 V C -0.625 175.429 176.094 -0.067 0.000 1.120 156 V CA -1.021 61.165 62.300 -0.189 0.000 0.980 156 V CB 2.989 34.539 31.823 -0.453 0.000 1.033 156 V HN 0.427 nan 8.190 nan 0.000 0.429 157 E N 2.663 122.863 120.200 -0.000 0.000 2.244 157 E HA 0.548 4.898 4.350 -0.000 0.000 0.260 157 E C -1.295 175.317 176.600 0.021 0.000 0.884 157 E CA -0.474 55.968 56.400 0.070 0.000 0.777 157 E CB 2.662 32.472 29.700 0.184 0.000 1.197 157 E HN 0.809 nan 8.360 nan 0.000 0.416 158 L N 2.863 124.090 121.223 0.007 0.000 2.307 158 L HA 0.581 4.920 4.340 -0.000 0.000 0.282 158 L C -0.710 176.162 176.870 0.003 0.000 1.051 158 L CA -0.105 54.712 54.840 -0.038 0.000 0.804 158 L CB 0.873 42.887 42.059 -0.074 0.000 1.197 158 L HN 0.657 nan 8.230 nan 0.000 0.431 159 S N 2.026 117.722 115.700 -0.007 0.000 2.588 159 S HA 0.603 5.073 4.470 -0.000 0.000 0.275 159 S C -1.599 172.988 174.600 -0.022 0.000 1.130 159 S CA -0.832 57.389 58.200 0.034 0.000 0.855 159 S CB 1.139 64.447 63.200 0.180 0.000 1.116 159 S HN 0.617 nan 8.310 nan 0.000 0.472 160 W N 0.376 121.631 121.300 -0.075 0.000 2.632 160 W HA 0.675 5.334 4.660 -0.000 0.000 0.328 160 W C -1.635 174.745 176.519 -0.232 0.000 1.044 160 W CA -0.278 57.061 57.345 -0.010 0.000 1.225 160 W CB 1.592 31.027 29.460 -0.041 0.000 1.396 160 W HN 0.677 nan 8.180 nan 0.000 0.499 161 W N 3.637 125.079 121.300 0.236 0.000 2.499 161 W HA 0.584 5.244 4.660 -0.000 0.000 0.320 161 W C -1.226 175.347 176.519 0.090 0.000 1.010 161 W CA -0.868 56.544 57.345 0.111 0.000 1.267 161 W CB 1.086 30.581 29.460 0.057 0.000 1.316 161 W HN -0.164 nan 8.180 nan 0.000 0.431 162 V N 4.600 124.620 119.914 0.177 0.000 2.417 162 V HA 0.250 4.370 4.120 -0.000 0.000 0.291 162 V C 0.174 176.300 176.094 0.053 0.000 1.024 162 V CA -1.097 61.224 62.300 0.034 0.000 0.861 162 V CB 1.407 33.248 31.823 0.031 0.000 0.985 162 V HN 0.657 nan 8.190 nan 0.000 0.436 163 N N 4.105 122.801 118.700 -0.006 0.000 2.716 163 N HA -0.223 4.517 4.740 -0.000 0.000 0.250 163 N C 1.174 176.748 175.510 0.107 0.000 1.033 163 N CA 1.492 54.565 53.050 0.038 0.000 0.727 163 N CB -1.038 37.465 38.487 0.026 0.000 0.950 163 N HN 1.516 nan 8.380 nan 0.000 0.541 164 G N -1.607 107.306 108.800 0.189 0.000 2.179 164 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 164 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 164 G C -0.057 175.074 174.900 0.385 0.000 0.977 164 G CA 0.819 46.060 45.100 0.236 0.000 0.641 164 G HN 0.529 nan 8.290 nan 0.000 0.533 165 K N 0.350 120.945 120.400 0.325 0.000 2.378 165 K HA 0.408 4.728 4.320 -0.000 0.000 0.252 165 K C -0.229 176.308 176.600 -0.105 0.000 0.931 165 K CA -0.781 55.618 56.287 0.186 0.000 0.794 165 K CB 2.214 34.759 32.500 0.075 0.000 1.181 165 K HN 0.257 nan 8.250 nan 0.000 0.425 166 E N 2.323 122.139 120.200 -0.640 0.000 2.414 166 E HA 0.087 4.437 4.350 -0.000 0.000 0.263 166 E C -0.617 175.629 176.600 -0.591 0.000 1.000 166 E CA -0.364 55.365 56.400 -1.117 0.000 0.914 166 E CB 0.743 29.564 29.700 -1.464 0.000 0.948 166 E HN 0.352 nan 8.360 nan 0.000 0.444 167 V N 1.892 121.476 119.914 -0.551 0.000 2.715 167 V HA 0.411 4.531 4.120 -0.000 0.000 0.310 167 V C -0.413 175.342 176.094 -0.565 0.000 1.054 167 V CA -0.452 61.618 62.300 -0.383 0.000 0.928 167 V CB 1.701 33.417 31.823 -0.178 0.000 1.007 167 V HN 0.847 nan 8.190 nan 0.000 0.437 168 H N 0.718 119.741 119.070 -0.079 0.000 3.091 168 H HA 0.343 4.899 4.556 -0.000 0.000 0.249 168 H C 1.384 176.677 175.328 -0.058 0.000 0.985 168 H CA 0.717 56.735 56.048 -0.050 0.000 1.177 168 H CB 0.729 30.462 29.762 -0.048 0.000 1.456 168 H HN 0.728 nan 8.280 nan 0.000 0.467 169 S N 0.288 115.997 115.700 0.014 0.000 2.549 169 S HA 0.327 4.797 4.470 -0.000 0.000 0.283 169 S C 1.406 175.956 174.600 -0.085 0.000 1.320 169 S CA 0.642 58.822 58.200 -0.032 0.000 1.058 169 S CB 0.039 63.208 63.200 -0.052 0.000 0.882 169 S HN 0.813 nan 8.310 nan 0.000 0.498 170 G N 2.749 111.502 108.800 -0.079 0.000 2.166 170 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.260 170 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.260 170 G C 0.027 174.838 174.900 -0.149 0.000 0.986 170 G CA 0.319 45.351 45.100 -0.113 0.000 0.683 170 G HN 0.936 nan 8.290 nan 0.000 0.527 171 V N -0.305 119.548 119.914 -0.102 0.000 2.547 171 V HA 0.719 4.839 4.120 -0.000 0.000 0.299 171 V C 0.365 176.467 176.094 0.014 0.000 1.040 171 V CA -0.404 61.848 62.300 -0.080 0.000 0.913 171 V CB 1.863 33.689 31.823 0.005 0.000 0.992 171 V HN 0.542 nan 8.190 nan 0.000 0.449 172 C N 3.441 122.773 119.300 0.053 0.000 2.608 172 C HA 0.736 5.196 4.460 -0.000 0.000 0.325 172 C C -0.038 175.037 174.990 0.142 0.000 1.147 172 C CA -0.105 58.962 59.018 0.082 0.000 1.359 172 C CB 1.450 29.217 27.740 0.045 0.000 1.912 172 C HN 0.971 nan 8.230 nan 0.000 0.466 173 T N 4.137 118.775 114.554 0.140 0.000 2.841 173 T HA 0.342 4.692 4.350 -0.000 0.000 0.283 173 T C -0.963 173.803 174.700 0.109 0.000 1.000 173 T CA -0.334 61.856 62.100 0.150 0.000 0.977 173 T CB 1.128 70.088 68.868 0.152 0.000 0.979 173 T HN 0.679 nan 8.240 nan 0.000 0.446 174 D N 4.196 124.659 120.400 0.105 0.000 2.583 174 D HA 0.036 4.676 4.640 -0.000 0.000 0.232 174 D C -1.355 174.997 176.300 0.086 0.000 1.128 174 D CA -1.105 52.949 54.000 0.089 0.000 0.859 174 D CB 0.909 41.766 40.800 0.096 0.000 1.169 174 D HN 0.247 nan 8.370 nan 0.000 0.481 175 P HA -0.081 nan 4.420 nan 0.000 0.221 175 P C 0.180 177.521 177.300 0.067 0.000 1.150 175 P CA 1.043 64.180 63.100 0.063 0.000 0.800 175 P CB 0.472 32.200 31.700 0.047 0.000 0.787 176 Q N -0.864 118.980 119.800 0.073 0.000 2.372 176 Q HA 0.406 4.746 4.340 -0.000 0.000 0.273 176 Q C -2.563 173.497 176.000 0.100 0.000 1.078 176 Q CA -2.369 53.480 55.803 0.077 0.000 0.806 176 Q CB 2.113 30.892 28.738 0.069 0.000 1.332 176 Q HN -0.084 nan 8.270 nan 0.000 0.435 177 P HA 0.332 nan 4.420 nan 0.000 0.293 177 P C -1.243 176.171 177.300 0.190 0.000 1.304 177 P CA -0.597 62.599 63.100 0.161 0.000 0.767 177 P CB 0.806 32.601 31.700 0.159 0.000 1.247 178 L N -1.517 119.834 121.223 0.215 0.000 2.381 178 L HA 0.525 4.865 4.340 -0.000 0.000 0.268 178 L C -0.608 176.344 176.870 0.136 0.000 0.997 178 L CA -0.954 53.979 54.840 0.155 0.000 0.818 178 L CB 2.080 44.189 42.059 0.084 0.000 1.310 178 L HN 0.177 nan 8.230 nan 0.000 0.416 179 K N 3.401 123.828 120.400 0.046 0.000 2.312 179 K HA 0.164 4.484 4.320 -0.000 0.000 0.287 179 K C 0.323 176.848 176.600 -0.124 0.000 1.062 179 K CA -0.223 55.985 56.287 -0.132 0.000 0.934 179 K CB 1.369 33.782 32.500 -0.146 0.000 1.027 179 K HN 0.684 nan 8.250 nan 0.000 0.478 180 E N 1.945 122.037 120.200 -0.180 0.000 2.208 180 E HA -0.152 4.197 4.350 -0.000 0.000 0.193 180 E C -0.082 176.438 176.600 -0.133 0.000 0.988 180 E CA 0.988 57.303 56.400 -0.141 0.000 0.828 180 E CB 0.281 29.883 29.700 -0.164 0.000 0.763 180 E HN 0.460 nan 8.360 nan 0.000 0.478 181 Q N -0.170 119.532 119.800 -0.164 0.000 3.090 181 Q HA 0.139 4.479 4.340 -0.000 0.000 0.241 181 Q C -2.235 173.688 176.000 -0.128 0.000 0.958 181 Q CA -1.506 54.217 55.803 -0.133 0.000 0.715 181 Q CB 1.649 30.303 28.738 -0.140 0.000 1.298 181 Q HN 0.012 nan 8.270 nan 0.000 0.468 182 P HA -0.192 nan 4.420 nan 0.000 0.217 182 P C 0.945 178.206 177.300 -0.065 0.000 1.148 182 P CA 1.129 64.184 63.100 -0.074 0.000 0.828 182 P CB 0.228 31.901 31.700 -0.044 0.000 0.783 183 A N -1.233 121.550 122.820 -0.062 0.000 2.263 183 A HA 0.041 4.360 4.320 -0.000 0.000 0.205 183 A C 0.555 178.102 177.584 -0.061 0.000 1.226 183 A CA 0.602 52.608 52.037 -0.051 0.000 0.810 183 A CB -1.339 17.635 19.000 -0.044 0.000 0.784 183 A HN 0.191 nan 8.150 nan 0.000 0.486 184 L N -0.195 120.978 121.223 -0.084 0.000 2.404 184 L HA 0.284 4.624 4.340 -0.000 0.000 0.272 184 L C 0.796 177.605 176.870 -0.103 0.000 0.980 184 L CA -0.712 54.070 54.840 -0.096 0.000 0.836 184 L CB 1.421 43.403 42.059 -0.128 0.000 1.238 184 L HN 0.367 nan 8.230 nan 0.000 0.408 185 N N 0.764 119.427 118.700 -0.062 0.000 2.573 185 N HA -0.148 4.591 4.740 -0.000 0.000 0.187 185 N C -0.078 175.414 175.510 -0.031 0.000 1.107 185 N CA 0.718 53.753 53.050 -0.025 0.000 0.918 185 N CB 0.075 38.571 38.487 0.014 0.000 0.966 185 N HN 0.751 nan 8.380 nan 0.000 0.448 186 D N -0.129 120.187 120.400 -0.141 0.000 2.501 186 D HA 0.048 4.688 4.640 -0.000 0.000 0.226 186 D C -0.056 175.878 176.300 -0.611 0.000 1.198 186 D CA -0.561 53.224 54.000 -0.359 0.000 0.830 186 D CB 0.016 40.617 40.800 -0.332 0.000 1.014 186 D HN -0.012 nan 8.370 nan 0.000 0.496 187 S N 0.404 115.859 115.700 -0.408 0.000 2.558 187 S HA 0.059 4.529 4.470 -0.000 0.000 0.291 187 S C 0.608 174.868 174.600 -0.567 0.000 1.306 187 S CA -0.441 57.499 58.200 -0.432 0.000 1.056 187 S CB 0.511 63.492 63.200 -0.364 0.000 0.836 187 S HN 0.192 nan 8.310 nan 0.000 0.504 188 R N 1.638 121.885 120.500 -0.422 0.000 2.774 188 R HA 0.293 4.633 4.340 -0.000 0.000 0.269 188 R C -0.956 175.052 176.300 -0.488 0.000 1.068 188 R CA 0.131 56.039 56.100 -0.320 0.000 1.180 188 R CB 0.269 30.412 30.300 -0.261 0.000 1.077 188 R HN 0.608 nan 8.270 nan 0.000 0.513 189 Y N -0.945 119.087 120.300 -0.447 0.000 2.524 189 Y HA 0.603 5.153 4.550 -0.000 0.000 0.344 189 Y C -0.118 175.318 175.900 -0.773 0.000 1.012 189 Y CA -0.816 56.902 58.100 -0.637 0.000 1.068 189 Y CB 2.285 40.196 38.460 -0.915 0.000 1.249 189 Y HN 0.648 nan 8.280 nan 0.000 0.468 190 A N 2.207 124.927 122.820 -0.167 0.000 2.401 190 A HA 0.854 5.174 4.320 -0.000 0.000 0.310 190 A C -2.187 175.521 177.584 0.208 0.000 1.075 190 A CA -0.669 51.380 52.037 0.021 0.000 0.746 190 A CB 1.571 20.587 19.000 0.028 0.000 1.277 190 A HN 0.642 nan 8.150 nan 0.000 0.425 191 L N 1.502 122.926 121.223 0.334 0.000 2.455 191 L HA 0.733 5.073 4.340 -0.000 0.000 0.264 191 L C -0.029 176.955 176.870 0.189 0.000 0.968 191 L CA 0.189 55.196 54.840 0.277 0.000 0.827 191 L CB 2.268 44.535 42.059 0.345 0.000 1.317 191 L HN 0.976 nan 8.230 nan 0.000 0.407 192 S N 2.422 118.207 115.700 0.142 0.000 2.648 192 S HA 0.944 5.414 4.470 -0.000 0.000 0.305 192 S C -0.588 174.102 174.600 0.150 0.000 1.094 192 S CA -0.499 57.778 58.200 0.129 0.000 0.983 192 S CB 1.853 65.108 63.200 0.093 0.000 1.101 192 S HN 0.826 nan 8.310 nan 0.000 0.514 193 S N -0.201 115.624 115.700 0.208 0.000 2.556 193 S HA 0.713 5.183 4.470 -0.000 0.000 0.271 193 S C -1.588 173.262 174.600 0.416 0.000 1.135 193 S CA -0.855 57.537 58.200 0.320 0.000 0.858 193 S CB 1.316 64.757 63.200 0.402 0.000 1.114 193 S HN 0.799 nan 8.310 nan 0.000 0.468 194 R N 1.169 121.853 120.500 0.307 0.000 2.670 194 R HA 0.719 5.059 4.340 -0.000 0.000 0.289 194 R C -1.481 174.684 176.300 -0.224 0.000 0.965 194 R CA -0.664 55.493 56.100 0.096 0.000 0.899 194 R CB 1.731 32.032 30.300 0.001 0.000 1.173 194 R HN 0.452 nan 8.270 nan 0.000 0.456 195 L N 1.816 122.650 121.223 -0.648 0.000 2.372 195 L HA 0.530 4.870 4.340 -0.000 0.000 0.274 195 L C -1.035 175.533 176.870 -0.503 0.000 0.988 195 L CA -0.314 53.995 54.840 -0.885 0.000 0.833 195 L CB 1.450 42.470 42.059 -1.731 0.000 1.236 195 L HN 0.546 nan 8.230 nan 0.000 0.410 196 R N 4.564 124.872 120.500 -0.319 0.000 2.295 196 R HA 0.767 5.106 4.340 -0.000 0.000 0.324 196 R C -1.021 175.187 176.300 -0.153 0.000 0.968 196 R CA -0.532 55.441 56.100 -0.213 0.000 0.837 196 R CB 1.269 31.479 30.300 -0.150 0.000 1.133 196 R HN 0.662 nan 8.270 nan 0.000 0.450 197 V N 0.975 120.831 119.914 -0.097 0.000 3.103 197 V HA 0.630 4.750 4.120 -0.000 0.000 0.318 197 V C 0.065 176.186 176.094 0.045 0.000 1.114 197 V CA -0.962 61.335 62.300 -0.004 0.000 1.020 197 V CB 1.771 33.713 31.823 0.198 0.000 1.085 197 V HN 0.865 nan 8.190 nan 0.000 0.446 198 S N 1.348 117.099 115.700 0.085 0.000 2.568 198 S HA 0.449 4.919 4.470 -0.000 0.000 0.282 198 S C 1.345 176.068 174.600 0.206 0.000 1.338 198 S CA 0.118 58.388 58.200 0.116 0.000 1.045 198 S CB 1.014 64.284 63.200 0.117 0.000 0.873 198 S HN 1.963 nan 8.310 nan 0.000 0.516 199 A N 2.427 125.342 122.820 0.158 0.000 1.978 199 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 199 A C 2.393 180.131 177.584 0.257 0.000 1.170 199 A CA 1.980 54.139 52.037 0.203 0.000 0.636 199 A CB -1.776 17.305 19.000 0.135 0.000 0.810 199 A HN 1.164 nan 8.150 nan 0.000 0.448 200 T N -3.970 110.711 114.554 0.211 0.000 2.942 200 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 200 T C 1.685 176.513 174.700 0.213 0.000 1.062 200 T CA 1.115 63.323 62.100 0.179 0.000 1.139 200 T CB -0.477 68.470 68.868 0.131 0.000 0.883 200 T HN 0.256 nan 8.240 nan 0.000 0.468 201 F N 1.165 121.209 119.950 0.156 0.000 2.069 201 F HA -0.011 4.516 4.527 -0.000 0.000 0.298 201 F C 2.347 178.333 175.800 0.310 0.000 1.113 201 F CA 1.430 59.552 58.000 0.202 0.000 1.214 201 F CB -0.425 38.699 39.000 0.207 0.000 0.978 201 F HN 0.272 nan 8.300 nan 0.000 0.474 202 W N 1.300 122.768 121.300 0.280 0.000 2.338 202 W HA -0.257 4.403 4.660 -0.000 0.000 0.304 202 W C 1.857 178.435 176.519 0.098 0.000 1.212 202 W CA 1.918 59.349 57.345 0.144 0.000 1.264 202 W CB -0.592 28.869 29.460 0.002 0.000 1.142 202 W HN 0.187 nan 8.180 nan 0.000 0.512 203 Q N -0.157 119.625 119.800 -0.031 0.000 2.436 203 Q HA -0.126 4.214 4.340 -0.000 0.000 0.209 203 Q C 0.403 176.303 176.000 -0.167 0.000 0.965 203 Q CA 0.568 56.287 55.803 -0.140 0.000 0.910 203 Q CB -0.339 28.424 28.738 0.042 0.000 0.980 203 Q HN -0.002 nan 8.270 nan 0.000 0.491 204 D N 1.249 121.553 120.400 -0.159 0.000 2.338 204 D HA 0.002 4.642 4.640 -0.000 0.000 0.255 204 D C -1.586 174.617 176.300 -0.162 0.000 1.237 204 D CA -2.096 51.810 54.000 -0.157 0.000 0.883 204 D CB 1.203 41.886 40.800 -0.194 0.000 1.087 204 D HN -0.000 nan 8.370 nan 0.000 0.485 205 P HA -0.130 nan 4.420 nan 0.000 0.221 205 P C 1.058 178.410 177.300 0.087 0.000 1.145 205 P CA 0.675 63.750 63.100 -0.041 0.000 0.795 205 P CB 0.372 32.026 31.700 -0.076 0.000 0.775 206 R N -0.502 120.016 120.500 0.030 0.000 2.276 206 R HA 0.048 4.388 4.340 -0.000 0.000 0.203 206 R C 0.578 176.939 176.300 0.102 0.000 1.017 206 R CA 0.203 56.365 56.100 0.102 0.000 1.010 206 R CB -0.458 29.852 30.300 0.015 0.000 0.900 206 R HN 0.380 nan 8.270 nan 0.000 0.469 207 N N 0.560 119.211 118.700 -0.081 0.000 2.488 207 N HA 0.017 4.756 4.740 -0.000 0.000 0.274 207 N C -0.777 174.503 175.510 -0.383 0.000 1.111 207 N CA -0.140 52.695 53.050 -0.358 0.000 0.974 207 N CB 0.741 38.790 38.487 -0.730 0.000 1.089 207 N HN 0.098 nan 8.380 nan 0.000 0.465 208 H N 2.268 120.889 119.070 -0.748 0.000 2.489 208 H HA 0.433 4.989 4.556 -0.000 0.000 0.343 208 H C -1.526 173.363 175.328 -0.732 0.000 1.086 208 H CA -0.690 54.819 56.048 -0.899 0.000 1.198 208 H CB 0.476 29.644 29.762 -0.990 0.000 1.490 208 H HN 0.350 nan 8.280 nan 0.000 0.504 209 F N 4.009 123.607 119.950 -0.587 0.000 2.507 209 F HA 0.493 5.020 4.527 -0.000 0.000 0.325 209 F C 0.025 175.653 175.800 -0.286 0.000 1.116 209 F CA -0.838 57.064 58.000 -0.163 0.000 0.930 209 F CB 1.768 40.860 39.000 0.152 0.000 1.146 209 F HN 0.414 nan 8.300 nan 0.000 0.447 210 R N 2.263 122.848 120.500 0.141 0.000 2.538 210 R HA 0.586 4.926 4.340 -0.000 0.000 0.292 210 R C -1.801 174.572 176.300 0.121 0.000 1.008 210 R CA -0.512 55.625 56.100 0.062 0.000 0.896 210 R CB 1.615 31.912 30.300 -0.006 0.000 1.187 210 R HN 0.893 nan 8.270 nan 0.000 0.440 211 c N 4.552 123.049 118.600 -0.171 0.000 2.325 211 c HA 0.365 4.935 4.570 -0.000 0.000 0.347 211 c C -0.206 173.737 174.090 -0.245 0.000 1.263 211 c CA -0.164 55.842 56.329 -0.538 0.000 1.806 211 c CB 0.553 42.556 42.510 -0.845 0.000 2.405 211 c HN 0.879 nan 8.230 nan 0.000 0.537 212 Q N 4.762 124.479 119.800 -0.138 0.000 2.322 212 Q HA 0.659 4.999 4.340 -0.000 0.000 0.265 212 Q C -1.621 174.329 176.000 -0.085 0.000 0.985 212 Q CA -0.470 55.285 55.803 -0.080 0.000 0.849 212 Q CB 1.628 30.346 28.738 -0.032 0.000 1.274 212 Q HN 0.681 nan 8.270 nan 0.000 0.449 213 V N 4.158 124.008 119.914 -0.106 0.000 2.376 213 V HA 0.176 4.295 4.120 -0.000 0.000 0.287 213 V C -0.468 175.564 176.094 -0.103 0.000 1.015 213 V CA -0.801 61.433 62.300 -0.110 0.000 0.834 213 V CB 1.274 33.006 31.823 -0.153 0.000 1.001 213 V HN 0.794 nan 8.190 nan 0.000 0.428 214 Q N 4.032 123.774 119.800 -0.097 0.000 2.286 214 Q HA 0.295 4.635 4.340 -0.000 0.000 0.265 214 Q C -1.078 174.790 176.000 -0.220 0.000 1.080 214 Q CA 0.211 55.905 55.803 -0.182 0.000 0.906 214 Q CB 0.529 29.162 28.738 -0.174 0.000 1.227 214 Q HN 0.599 nan 8.270 nan 0.000 0.409 215 F N 4.896 124.610 119.950 -0.393 0.000 2.421 215 F HA 0.438 4.965 4.527 -0.000 0.000 0.337 215 F C -1.485 174.042 175.800 -0.456 0.000 1.105 215 F CA -0.888 56.906 58.000 -0.345 0.000 1.049 215 F CB 0.741 39.614 39.000 -0.211 0.000 1.139 215 F HN 0.514 nan 8.300 nan 0.000 0.479 216 Y N 5.205 124.974 120.300 -0.885 0.000 2.385 216 Y HA 0.580 5.129 4.550 -0.000 0.000 0.341 216 Y C 0.630 175.865 175.900 -1.107 0.000 0.965 216 Y CA -0.161 57.506 58.100 -0.721 0.000 1.180 216 Y CB 1.202 39.435 38.460 -0.378 0.000 1.139 216 Y HN 0.784 nan 8.280 nan 0.000 0.502 217 G N 1.791 110.178 108.800 -0.689 0.000 3.291 217 G HA2 0.453 4.413 3.960 -0.000 0.000 0.173 217 G HA3 0.453 4.413 3.960 -0.000 0.000 0.173 217 G C -1.163 173.660 174.900 -0.129 0.000 1.099 217 G CA -0.755 44.082 45.100 -0.438 0.000 0.794 217 G HN 0.251 nan 8.290 nan 0.000 0.651 218 L N 1.213 122.399 121.223 -0.061 0.000 2.436 218 L HA 0.464 4.804 4.340 -0.000 0.000 0.265 218 L C 1.275 178.120 176.870 -0.042 0.000 1.168 218 L CA -0.189 54.626 54.840 -0.043 0.000 0.815 218 L CB 1.382 43.392 42.059 -0.082 0.000 1.109 218 L HN 0.622 nan 8.230 nan 0.000 0.462 219 S N 0.617 116.307 115.700 -0.018 0.000 2.713 219 S HA 0.279 4.748 4.470 -0.000 0.000 0.283 219 S C 0.999 175.589 174.600 -0.016 0.000 1.161 219 S CA -0.293 57.898 58.200 -0.014 0.000 0.999 219 S CB 0.852 64.053 63.200 0.001 0.000 1.039 219 S HN 0.660 nan 8.310 nan 0.000 0.548 220 E N 1.330 121.522 120.200 -0.015 0.000 2.086 220 E HA -0.292 4.058 4.350 -0.000 0.000 0.200 220 E C 1.512 178.114 176.600 0.004 0.000 1.012 220 E CA 2.267 58.660 56.400 -0.011 0.000 0.812 220 E CB -0.407 29.289 29.700 -0.008 0.000 0.743 220 E HN 0.871 nan 8.360 nan 0.000 0.453 221 N N 0.649 119.355 118.700 0.010 0.000 2.512 221 N HA -0.084 4.656 4.740 -0.000 0.000 0.183 221 N C -0.294 175.238 175.510 0.037 0.000 1.073 221 N CA 0.636 53.698 53.050 0.020 0.000 0.911 221 N CB -0.167 38.329 38.487 0.015 0.000 0.964 221 N HN 0.056 nan 8.380 nan 0.000 0.447 222 D N 1.873 122.298 120.400 0.042 0.000 2.455 222 D HA -0.031 4.609 4.640 -0.000 0.000 0.241 222 D C 0.348 176.719 176.300 0.119 0.000 1.138 222 D CA 0.065 54.108 54.000 0.073 0.000 0.877 222 D CB 0.560 41.402 40.800 0.071 0.000 1.187 222 D HN 0.515 nan 8.370 nan 0.000 0.451 223 E N 1.873 122.151 120.200 0.131 0.000 2.392 223 E HA 0.197 4.547 4.350 -0.000 0.000 0.264 223 E C -0.391 176.381 176.600 0.286 0.000 1.024 223 E CA -0.491 56.000 56.400 0.152 0.000 0.903 223 E CB 1.290 31.044 29.700 0.090 0.000 0.963 223 E HN 0.426 nan 8.360 nan 0.000 0.432 224 W N 2.688 123.987 121.300 -0.001 0.000 3.573 224 W HA 0.164 4.824 4.660 -0.000 0.000 0.306 224 W C -0.927 175.588 176.519 -0.006 0.000 1.227 224 W CA -0.271 57.070 57.345 -0.006 0.000 1.212 224 W CB 2.206 31.662 29.460 -0.006 0.000 1.331 224 W HN 0.812 nan 8.180 nan 0.000 0.524 225 T N -0.699 113.472 114.554 -0.639 0.000 3.130 225 T HA 0.145 4.495 4.350 -0.000 0.000 0.288 225 T C 0.036 174.464 174.700 -0.452 0.000 0.936 225 T CA -0.074 61.793 62.100 -0.388 0.000 0.897 225 T CB 0.564 69.274 68.868 -0.264 0.000 1.178 225 T HN 0.265 nan 8.240 nan 0.000 0.543 226 Q N 2.032 121.328 119.800 -0.840 0.000 2.306 226 Q HA 0.306 4.646 4.340 -0.000 0.000 0.241 226 Q C -0.530 175.435 176.000 -0.060 0.000 0.948 226 Q CA -0.250 55.287 55.803 -0.444 0.000 0.886 226 Q CB 0.948 29.364 28.738 -0.537 0.000 1.227 226 Q HN 0.200 nan 8.270 nan 0.000 0.457 227 D N 1.973 122.369 120.400 -0.007 0.000 2.688 227 D HA 0.108 4.748 4.640 -0.000 0.000 0.228 227 D C -0.549 175.824 176.300 0.122 0.000 1.116 227 D CA -0.067 53.969 54.000 0.060 0.000 1.023 227 D CB -0.322 40.496 40.800 0.030 0.000 1.100 227 D HN 0.481 nan 8.370 nan 0.000 0.487 228 R N -0.098 120.529 120.500 0.213 0.000 2.907 228 R HA 0.541 4.881 4.340 -0.000 0.000 0.246 228 R C -1.395 175.081 176.300 0.294 0.000 1.082 228 R CA -0.899 55.341 56.100 0.234 0.000 1.003 228 R CB 0.008 30.461 30.300 0.254 0.000 1.261 228 R HN -0.042 nan 8.270 nan 0.000 0.474 229 A N 2.839 125.744 122.820 0.142 0.000 2.587 229 A HA 0.102 4.422 4.320 -0.000 0.000 0.233 229 A C 0.003 177.494 177.584 -0.155 0.000 1.049 229 A CA 0.462 52.519 52.037 0.034 0.000 0.754 229 A CB 0.166 19.162 19.000 -0.007 0.000 0.977 229 A HN 0.788 nan 8.150 nan 0.000 0.509 230 K N 3.509 123.670 120.400 -0.399 0.000 2.447 230 K HA 0.165 4.485 4.320 -0.000 0.000 0.281 230 K C -2.132 174.089 176.600 -0.633 0.000 1.031 230 K CA -1.067 54.612 56.287 -1.013 0.000 1.019 230 K CB 0.473 32.500 32.500 -0.789 0.000 0.918 230 K HN 0.439 nan 8.250 nan 0.000 0.476 231 P HA 0.003 nan 4.420 nan 0.000 0.230 231 P C -0.244 177.014 177.300 -0.070 0.000 1.791 231 P CA -0.375 62.559 63.100 -0.276 0.000 1.020 231 P CB -0.218 31.332 31.700 -0.251 0.000 1.977 232 V N -0.493 119.365 119.914 -0.092 0.000 3.133 232 V HA 0.322 4.442 4.120 -0.000 0.000 0.305 232 V C 0.600 176.715 176.094 0.035 0.000 1.084 232 V CA -0.329 61.941 62.300 -0.050 0.000 1.089 232 V CB -0.385 31.390 31.823 -0.081 0.000 1.073 232 V HN 0.170 nan 8.190 nan 0.000 0.477 233 T N 4.609 119.126 114.554 -0.062 0.000 2.866 233 T HA 0.310 4.660 4.350 -0.000 0.000 0.293 233 T C 0.014 174.666 174.700 -0.079 0.000 1.005 233 T CA 0.722 62.739 62.100 -0.137 0.000 1.162 233 T CB -0.555 68.225 68.868 -0.147 0.000 0.968 233 T HN 1.084 nan 8.240 nan 0.000 0.530 234 Q N 2.002 121.762 119.800 -0.067 0.000 2.633 234 Q HA 0.549 4.889 4.340 -0.000 0.000 0.289 234 Q C -1.720 174.232 176.000 -0.080 0.000 0.940 234 Q CA -1.047 54.725 55.803 -0.052 0.000 0.785 234 Q CB 1.091 29.828 28.738 -0.001 0.000 1.467 234 Q HN 0.508 nan 8.270 nan 0.000 0.401 235 I N 1.556 122.071 120.570 -0.092 0.000 2.353 235 I HA 0.450 4.620 4.170 -0.000 0.000 0.293 235 I C -0.712 175.356 176.117 -0.082 0.000 0.992 235 I CA -1.080 60.160 61.300 -0.100 0.000 1.268 235 I CB 1.825 39.751 38.000 -0.123 0.000 1.387 235 I HN 0.384 nan 8.210 nan 0.000 0.478 236 V N 5.145 125.009 119.914 -0.085 0.000 2.495 236 V HA 0.495 4.615 4.120 -0.000 0.000 0.298 236 V C -0.141 175.899 176.094 -0.091 0.000 1.031 236 V CA -0.385 61.867 62.300 -0.080 0.000 0.871 236 V CB 1.638 33.415 31.823 -0.077 0.000 0.988 236 V HN 0.771 nan 8.190 nan 0.000 0.432 237 S N 2.150 117.800 115.700 -0.082 0.000 2.634 237 S HA 0.960 5.429 4.470 -0.000 0.000 0.296 237 S C -0.338 174.222 174.600 -0.065 0.000 1.104 237 S CA -0.449 57.698 58.200 -0.088 0.000 0.920 237 S CB 2.110 65.254 63.200 -0.093 0.000 1.111 237 S HN 1.177 nan 8.310 nan 0.000 0.493 238 A N 1.410 124.188 122.820 -0.071 0.000 2.515 238 A HA 0.806 5.126 4.320 -0.000 0.000 0.298 238 A C -1.103 176.463 177.584 -0.030 0.000 1.059 238 A CA -0.844 51.166 52.037 -0.045 0.000 0.698 238 A CB 1.334 20.298 19.000 -0.060 0.000 1.289 238 A HN 0.839 nan 8.150 nan 0.000 0.404 239 E N 0.301 120.503 120.200 0.004 0.000 2.392 239 E HA 0.842 5.192 4.350 -0.000 0.000 0.269 239 E C -0.692 175.934 176.600 0.044 0.000 0.924 239 E CA -1.070 55.316 56.400 -0.023 0.000 0.784 239 E CB 2.280 31.945 29.700 -0.057 0.000 1.292 239 E HN 1.358 nan 8.360 nan 0.000 0.447 240 A N 0.908 123.731 122.820 0.006 0.000 2.574 240 A HA 0.569 4.889 4.320 -0.000 0.000 0.297 240 A C -2.191 175.465 177.584 0.121 0.000 1.062 240 A CA -0.862 51.294 52.037 0.198 0.000 0.686 240 A CB 0.850 20.068 19.000 0.362 0.000 1.285 240 A HN 0.594 nan 8.150 nan 0.000 0.403 241 W N 0.896 122.326 121.300 0.216 0.000 2.551 241 W HA 0.556 5.216 4.660 -0.000 0.000 0.330 241 W C 0.909 177.266 176.519 -0.270 0.000 1.063 241 W CA 0.177 57.580 57.345 0.097 0.000 1.222 241 W CB 1.813 31.296 29.460 0.039 0.000 1.349 241 W HN 1.071 nan 8.180 nan 0.000 0.536 242 G N 2.475 111.217 108.800 -0.097 0.000 2.432 242 G HA2 0.421 4.381 3.960 -0.000 0.000 0.239 242 G HA3 0.421 4.381 3.960 -0.000 0.000 0.239 242 G C -0.554 173.991 174.900 -0.592 0.000 1.291 242 G CA -0.602 44.018 45.100 -0.801 0.000 0.863 242 G HN 0.551 nan 8.290 nan 0.000 0.560 243 R N 1.646 121.652 120.500 -0.824 0.000 2.533 243 R HA 0.637 4.976 4.340 -0.000 0.000 0.288 243 R C 0.596 176.774 176.300 -0.202 0.000 1.039 243 R CA -0.207 55.706 56.100 -0.312 0.000 0.909 243 R CB 1.057 31.289 30.300 -0.113 0.000 1.195 243 R HN 0.509 nan 8.270 nan 0.000 0.438 244 A N 3.084 125.841 122.820 -0.105 0.000 2.200 244 A HA -0.196 4.124 4.320 -0.000 0.000 0.210 244 A C 0.257 177.863 177.584 0.036 0.000 1.266 244 A CA 1.915 53.934 52.037 -0.029 0.000 0.839 244 A CB -0.894 18.093 19.000 -0.020 0.000 0.813 244 A HN 1.020 nan 8.150 nan 0.000 0.520 245 D N 0.000 120.424 120.400 0.040 0.000 6.856 245 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 245 D CA 0.000 54.039 54.000 0.065 0.000 0.868 245 D CB 0.000 40.858 40.800 0.097 0.000 0.688 245 D HN 0.000 nan 8.370 nan 0.000 0.683