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 2i3t_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQIVQIEQAP KDYISDIKII PSKSLLLITS WDGSLTVYKF DIQAKNVDLL DATA SEQUENCE QSLRYKHPLL CCNFIDNTDL QIYVGTVQGE ILKVDLIGSP SFQALTNNEA DATA SEQUENCE NLGICRICKY GDDKLIAASW DGLIEVIDPR NYGDGVIAVK NLNSNNTKVK DATA SEQUENCE NKIFTMDTNS SRLIVGMNNS QVQWFRLPLC EDDNGTIEES GLKYQIRDVA DATA SEQUENCE LLPKEQEGYA CSSIDGRVAV EFFDDXXXXX XSSKRFAFRC HRLNLKDTNL DATA SEQUENCE AYPVNSIEFS PRHKFLYTAG SDGIISCWNL QTRKKIKNFA KFNEDSVVKI DATA SEQUENCE ACSDNILCLA TSDDTFKTNA AIDQTIELNA SSIYIIFDYE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.414 176.300 0.190 0.000 1.140 1 M CA 0.000 55.418 55.300 0.197 0.000 0.988 1 M CB 0.000 32.724 32.600 0.207 0.000 1.302 2 Q N 4.689 124.628 119.800 0.232 0.000 2.285 2 Q HA 0.631 4.971 4.340 0.000 0.000 0.269 2 Q C -1.609 174.554 176.000 0.271 0.000 1.030 2 Q CA -0.554 55.379 55.803 0.217 0.000 0.788 2 Q CB 2.368 31.210 28.738 0.173 0.000 1.266 2 Q HN 0.829 nan 8.270 nan 0.000 0.438 3 I N 4.075 124.777 120.570 0.220 0.000 2.297 3 I HA 0.305 4.475 4.170 0.000 0.000 0.291 3 I C -0.350 175.913 176.117 0.243 0.000 1.033 3 I CA -0.765 60.667 61.300 0.219 0.000 1.253 3 I CB 1.470 39.597 38.000 0.212 0.000 1.396 3 I HN 0.312 nan 8.210 nan 0.000 0.476 4 V N 6.940 127.012 119.914 0.264 0.000 2.444 4 V HA 0.395 4.515 4.120 0.000 0.000 0.294 4 V C -0.359 175.831 176.094 0.160 0.000 1.022 4 V CA -0.399 62.038 62.300 0.229 0.000 0.850 4 V CB 1.760 33.743 31.823 0.267 0.000 0.992 4 V HN 0.881 nan 8.190 nan 0.000 0.426 5 Q N 5.482 125.345 119.800 0.105 0.000 2.293 5 Q HA 0.490 4.830 4.340 0.000 0.000 0.251 5 Q C -0.661 175.241 176.000 -0.163 0.000 0.930 5 Q CA -0.479 55.230 55.803 -0.157 0.000 0.893 5 Q CB 1.304 29.874 28.738 -0.280 0.000 1.215 5 Q HN 0.851 nan 8.270 nan 0.000 0.425 6 I N 3.898 124.305 120.570 -0.272 0.000 2.441 6 I HA -0.012 4.158 4.170 0.000 0.000 0.287 6 I C 0.866 176.903 176.117 -0.133 0.000 1.049 6 I CA -0.326 60.868 61.300 -0.177 0.000 1.381 6 I CB 1.138 38.954 38.000 -0.307 0.000 1.409 6 I HN 0.808 nan 8.210 nan 0.000 0.523 7 E N 3.923 124.106 120.200 -0.029 0.000 2.190 7 E HA -0.060 4.290 4.350 0.000 0.000 0.191 7 E C 0.200 176.816 176.600 0.027 0.000 0.978 7 E CA 0.789 57.183 56.400 -0.011 0.000 0.839 7 E CB 0.079 29.787 29.700 0.013 0.000 0.787 7 E HN 0.609 nan 8.360 nan 0.000 0.473 8 Q N 0.859 120.716 119.800 0.095 0.000 2.810 8 Q HA 0.499 4.839 4.340 0.000 0.000 0.236 8 Q C -0.665 175.459 176.000 0.206 0.000 1.278 8 Q CA -0.231 55.650 55.803 0.129 0.000 1.065 8 Q CB 1.250 30.069 28.738 0.135 0.000 1.364 8 Q HN 0.018 nan 8.270 nan 0.000 0.570 9 A N 1.760 124.646 122.820 0.111 0.000 2.355 9 A HA 0.802 5.122 4.320 0.000 0.000 0.324 9 A C -2.479 175.157 177.584 0.087 0.000 1.117 9 A CA -1.924 50.182 52.037 0.116 0.000 0.785 9 A CB 0.711 19.705 19.000 -0.010 0.000 1.254 9 A HN 0.293 nan 8.150 nan 0.000 0.453 10 P HA 0.125 nan 4.420 nan 0.000 0.267 10 P C 0.347 177.691 177.300 0.073 0.000 1.200 10 P CA -0.170 62.987 63.100 0.095 0.000 0.772 10 P CB 0.632 32.404 31.700 0.121 0.000 0.855 11 K N 0.555 120.999 120.400 0.073 0.000 2.186 11 K HA 0.032 4.352 4.320 0.000 0.000 0.202 11 K C 0.670 177.320 176.600 0.083 0.000 1.052 11 K CA 0.749 57.073 56.287 0.062 0.000 0.965 11 K CB -0.161 32.372 32.500 0.056 0.000 0.746 11 K HN 0.531 nan 8.250 nan 0.000 0.457 12 D N 0.138 120.609 120.400 0.119 0.000 2.363 12 D HA -0.071 4.569 4.640 0.000 0.000 0.240 12 D C -0.397 176.034 176.300 0.217 0.000 1.236 12 D CA -0.169 53.934 54.000 0.171 0.000 0.927 12 D CB 0.359 41.290 40.800 0.218 0.000 1.150 12 D HN -0.112 nan 8.370 nan 0.000 0.458 13 Y N 0.914 121.275 120.300 0.101 0.000 2.811 13 Y HA 0.028 4.578 4.550 0.000 0.000 0.334 13 Y C 0.257 176.319 175.900 0.269 0.000 1.247 13 Y CA 0.692 58.848 58.100 0.094 0.000 1.526 13 Y CB 0.219 38.575 38.460 -0.173 0.000 1.284 13 Y HN 0.177 nan 8.280 nan 0.000 0.586 14 I N 5.590 126.242 120.570 0.136 0.000 2.359 14 I HA 0.099 4.269 4.170 0.000 0.000 0.294 14 I C 0.741 177.082 176.117 0.374 0.000 0.987 14 I CA -0.018 61.416 61.300 0.224 0.000 1.225 14 I CB 1.626 39.650 38.000 0.040 0.000 1.366 14 I HN 0.793 nan 8.210 nan 0.000 0.466 15 S N 2.371 118.319 115.700 0.412 0.000 2.497 15 S HA 0.207 4.677 4.470 0.000 0.000 0.218 15 S C 0.192 174.922 174.600 0.217 0.000 1.023 15 S CA -0.113 58.324 58.200 0.395 0.000 0.913 15 S CB 0.341 63.717 63.200 0.293 0.000 0.800 15 S HN 0.685 nan 8.310 nan 0.000 0.505 16 D N -0.385 120.105 120.400 0.150 0.000 2.663 16 D HA 0.543 5.183 4.640 0.000 0.000 0.233 16 D C -1.890 174.460 176.300 0.084 0.000 1.240 16 D CA -0.462 53.602 54.000 0.107 0.000 0.774 16 D CB 1.839 42.695 40.800 0.093 0.000 1.443 16 D HN 0.212 nan 8.370 nan 0.000 0.441 17 I N 1.936 122.545 120.570 0.066 0.000 2.571 17 I HA 0.344 4.514 4.170 0.000 0.000 0.289 17 I C -0.612 175.548 176.117 0.072 0.000 1.115 17 I CA -0.782 60.546 61.300 0.047 0.000 1.045 17 I CB 1.884 39.874 38.000 -0.016 0.000 1.238 17 I HN -0.088 nan 8.210 nan 0.000 0.424 18 K N 6.872 127.339 120.400 0.112 0.000 2.427 18 K HA 0.646 4.966 4.320 0.000 0.000 0.252 18 K C -1.034 175.671 176.600 0.176 0.000 0.931 18 K CA -0.575 55.823 56.287 0.185 0.000 0.793 18 K CB 2.980 35.658 32.500 0.297 0.000 1.211 18 K HN 0.522 nan 8.250 nan 0.000 0.426 19 I N 3.749 124.434 120.570 0.192 0.000 2.377 19 I HA 0.399 4.569 4.170 0.000 0.000 0.293 19 I C 0.270 176.480 176.117 0.155 0.000 0.987 19 I CA -0.764 60.632 61.300 0.161 0.000 1.185 19 I CB 1.200 39.269 38.000 0.113 0.000 1.341 19 I HN 0.365 nan 8.210 nan 0.000 0.455 20 I N 8.406 128.963 120.570 -0.023 0.000 2.479 20 I HA 0.200 4.370 4.170 0.000 0.000 0.279 20 I C -1.354 174.746 176.117 -0.028 0.000 1.102 20 I CA -1.563 59.587 61.300 -0.250 0.000 1.196 20 I CB 0.640 38.245 38.000 -0.658 0.000 1.427 20 I HN 0.401 nan 8.210 nan 0.000 0.503 21 P HA -0.266 nan 4.420 nan 0.000 0.216 21 P C 1.613 178.957 177.300 0.072 0.000 1.157 21 P CA 1.877 65.074 63.100 0.162 0.000 0.880 21 P CB 0.103 31.905 31.700 0.170 0.000 0.791 22 S N 0.278 116.004 115.700 0.044 0.000 2.374 22 S HA -0.165 4.305 4.470 0.000 0.000 0.227 22 S C 1.617 176.192 174.600 -0.041 0.000 1.037 22 S CA 1.481 59.690 58.200 0.015 0.000 1.024 22 S CB -0.883 62.332 63.200 0.026 0.000 0.861 22 S HN 0.126 nan 8.310 nan 0.000 0.456 23 K N 0.822 121.161 120.400 -0.101 0.000 2.373 23 K HA 0.433 4.753 4.320 0.000 0.000 0.202 23 K C 0.411 176.849 176.600 -0.270 0.000 1.025 23 K CA 0.292 56.486 56.287 -0.155 0.000 1.115 23 K CB 0.178 32.579 32.500 -0.164 0.000 0.858 23 K HN 0.277 nan 8.250 nan 0.000 0.525 24 S N 0.591 116.092 115.700 -0.332 0.000 3.581 24 S HA -0.177 4.293 4.470 0.000 0.000 0.354 24 S C -0.020 173.920 174.600 -1.101 0.000 1.059 24 S CA 0.462 58.108 58.200 -0.924 0.000 1.060 24 S CB -1.586 61.121 63.200 -0.821 0.000 0.908 24 S HN 0.281 nan 8.310 nan 0.000 0.475 25 L N 0.065 121.018 121.223 -0.451 0.000 2.358 25 L HA 0.787 5.127 4.340 0.000 0.000 0.268 25 L C -0.064 176.842 176.870 0.060 0.000 1.032 25 L CA -0.971 53.742 54.840 -0.212 0.000 0.805 25 L CB 1.140 43.082 42.059 -0.195 0.000 1.253 25 L HN 0.199 nan 8.230 nan 0.000 0.452 26 L N 2.260 123.564 121.223 0.136 0.000 2.441 26 L HA 0.487 4.827 4.340 0.000 0.000 0.270 26 L C -1.005 175.973 176.870 0.180 0.000 0.973 26 L CA -0.015 54.947 54.840 0.203 0.000 0.842 26 L CB 1.609 43.829 42.059 0.269 0.000 1.239 26 L HN 0.339 nan 8.230 nan 0.000 0.406 27 L N 6.135 127.435 121.223 0.128 0.000 2.282 27 L HA 0.587 4.928 4.340 0.000 0.000 0.288 27 L C -0.643 176.317 176.870 0.151 0.000 1.033 27 L CA -0.433 54.486 54.840 0.132 0.000 0.807 27 L CB 1.502 43.634 42.059 0.122 0.000 1.209 27 L HN 0.516 nan 8.230 nan 0.000 0.423 28 I N 2.469 123.145 120.570 0.175 0.000 2.534 28 I HA 0.279 4.449 4.170 0.000 0.000 0.288 28 I C -0.188 176.017 176.117 0.146 0.000 1.077 28 I CA -0.391 61.006 61.300 0.161 0.000 1.051 28 I CB 2.563 40.686 38.000 0.205 0.000 1.234 28 I HN 0.573 nan 8.210 nan 0.000 0.425 29 T N 1.433 116.061 114.554 0.125 0.000 2.824 29 T HA 0.595 4.946 4.350 0.000 0.000 0.280 29 T C -0.348 174.433 174.700 0.136 0.000 0.995 29 T CA -0.666 61.500 62.100 0.110 0.000 1.009 29 T CB 2.059 70.970 68.868 0.071 0.000 0.955 29 T HN 0.463 nan 8.240 nan 0.000 0.452 30 S N 0.801 116.583 115.700 0.138 0.000 2.689 30 S HA 0.481 4.952 4.470 0.000 0.000 0.306 30 S C -0.411 174.307 174.600 0.197 0.000 1.104 30 S CA -0.928 57.401 58.200 0.216 0.000 0.973 30 S CB 0.867 64.185 63.200 0.198 0.000 1.121 30 S HN 0.843 nan 8.310 nan 0.000 0.523 31 W N 1.080 122.461 121.300 0.136 0.000 3.180 31 W HA 0.139 4.799 4.660 0.000 0.000 0.254 31 W C 1.332 177.893 176.519 0.070 0.000 1.318 31 W CA 0.252 57.656 57.345 0.099 0.000 1.608 31 W CB 0.012 29.531 29.460 0.099 0.000 1.124 31 W HN 0.797 nan 8.180 nan 0.000 0.694 32 D N -1.414 119.134 120.400 0.246 0.000 2.349 32 D HA 0.112 4.752 4.640 0.000 0.000 0.224 32 D C 1.869 178.224 176.300 0.092 0.000 1.029 32 D CA 0.767 54.861 54.000 0.156 0.000 0.879 32 D CB -0.457 40.423 40.800 0.133 0.000 0.906 32 D HN 0.131 nan 8.370 nan 0.000 0.528 33 G N 0.092 108.933 108.800 0.069 0.000 2.157 33 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 33 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 33 G C 0.280 175.208 174.900 0.046 0.000 0.979 33 G CA 0.372 45.487 45.100 0.026 0.000 0.650 33 G HN 0.844 nan 8.290 nan 0.000 0.529 34 S N -0.680 115.070 115.700 0.084 0.000 2.617 34 S HA 0.801 5.271 4.470 0.000 0.000 0.283 34 S C -0.440 174.239 174.600 0.132 0.000 1.189 34 S CA -0.576 57.695 58.200 0.119 0.000 1.036 34 S CB 2.421 65.683 63.200 0.104 0.000 1.014 34 S HN 1.507 nan 8.310 nan 0.000 0.522 35 L N 2.514 123.837 121.223 0.167 0.000 2.345 35 L HA 0.605 4.945 4.340 0.000 0.000 0.274 35 L C -0.239 176.678 176.870 0.079 0.000 0.999 35 L CA 0.005 54.930 54.840 0.142 0.000 0.849 35 L CB 1.495 43.666 42.059 0.186 0.000 1.220 35 L HN 0.998 nan 8.230 nan 0.000 0.422 36 T N 4.022 118.613 114.554 0.063 0.000 2.797 36 T HA 0.704 5.054 4.350 0.000 0.000 0.279 36 T C -0.786 173.874 174.700 -0.067 0.000 0.991 36 T CA -0.477 61.594 62.100 -0.049 0.000 0.979 36 T CB 1.138 69.960 68.868 -0.078 0.000 0.943 36 T HN 0.359 nan 8.240 nan 0.000 0.444 37 V N 6.295 126.099 119.914 -0.183 0.000 2.370 37 V HA 0.482 4.602 4.120 0.000 0.000 0.283 37 V C -0.914 175.046 176.094 -0.222 0.000 1.023 37 V CA -0.678 61.557 62.300 -0.108 0.000 0.857 37 V CB 0.401 32.168 31.823 -0.094 0.000 0.985 37 V HN 0.879 nan 8.190 nan 0.000 0.443 38 Y N 3.041 123.342 120.300 0.002 0.000 2.602 38 Y HA 0.708 5.258 4.550 0.000 0.000 0.330 38 Y C 0.286 176.182 175.900 -0.007 0.000 1.114 38 Y CA -1.117 56.994 58.100 0.018 0.000 1.182 38 Y CB 1.313 39.809 38.460 0.060 0.000 1.305 38 Y HN 0.299 nan 8.280 nan 0.000 0.502 39 K N 2.050 122.557 120.400 0.178 0.000 2.471 39 K HA 0.386 4.706 4.320 0.000 0.000 0.252 39 K C -1.841 174.823 176.600 0.105 0.000 0.938 39 K CA -0.542 55.745 56.287 -0.000 0.000 0.796 39 K CB 1.099 33.573 32.500 -0.044 0.000 1.161 39 K HN 0.592 nan 8.250 nan 0.000 0.425 40 F N 0.373 120.391 119.950 0.113 0.000 2.579 40 F HA 0.671 5.198 4.527 0.000 0.000 0.324 40 F C -0.515 175.385 175.800 0.167 0.000 1.058 40 F CA -1.344 56.762 58.000 0.177 0.000 0.944 40 F CB 1.309 40.431 39.000 0.203 0.000 1.245 40 F HN 0.263 nan 8.300 nan 0.000 0.477 41 D N 2.869 123.558 120.400 0.482 0.000 2.542 41 D HA 0.253 4.893 4.640 0.000 0.000 0.252 41 D C 1.099 177.532 176.300 0.221 0.000 1.222 41 D CA -0.594 53.569 54.000 0.272 0.000 0.895 41 D CB 1.156 42.007 40.800 0.085 0.000 1.207 41 D HN 0.574 nan 8.370 nan 0.000 0.558 42 I N 1.431 122.219 120.570 0.364 0.000 2.264 42 I HA -0.226 3.944 4.170 0.000 0.000 0.248 42 I C 1.408 177.510 176.117 -0.024 0.000 1.111 42 I CA 1.270 62.717 61.300 0.245 0.000 1.382 42 I CB -1.124 37.067 38.000 0.318 0.000 1.060 42 I HN 0.375 nan 8.210 nan 0.000 0.418 43 Q N 2.036 121.839 119.800 0.004 0.000 1.990 43 Q HA 0.002 4.342 4.340 0.000 0.000 0.200 43 Q C 2.494 178.436 176.000 -0.097 0.000 0.980 43 Q CA 2.123 57.908 55.803 -0.031 0.000 0.832 43 Q CB -0.696 28.041 28.738 -0.001 0.000 0.897 43 Q HN 0.666 nan 8.270 nan 0.000 0.427 44 A N 0.626 123.385 122.820 -0.101 0.000 2.066 44 A HA -0.066 4.254 4.320 0.000 0.000 0.218 44 A C 0.599 178.043 177.584 -0.234 0.000 1.157 44 A CA 0.901 52.867 52.037 -0.118 0.000 0.670 44 A CB -0.055 18.908 19.000 -0.061 0.000 0.804 44 A HN 0.327 nan 8.150 nan 0.000 0.453 45 K N -0.454 119.656 120.400 -0.484 0.000 3.167 45 K HA -0.135 4.185 4.320 0.000 0.000 0.272 45 K C -0.420 175.888 176.600 -0.488 0.000 1.137 45 K CA 1.034 56.736 56.287 -0.974 0.000 0.800 45 K CB -1.798 30.345 32.500 -0.595 0.000 1.253 45 K HN 0.947 nan 8.250 nan 0.000 0.497 46 N N -1.295 117.294 118.700 -0.184 0.000 2.405 46 N HA 0.662 5.402 4.740 0.000 0.000 0.285 46 N C -1.310 174.340 175.510 0.234 0.000 1.262 46 N CA -0.730 52.356 53.050 0.061 0.000 0.773 46 N CB 2.427 40.933 38.487 0.031 0.000 1.490 46 N HN -0.031 nan 8.380 nan 0.000 0.486 47 V N 0.080 120.127 119.914 0.223 0.000 2.686 47 V HA 0.441 4.561 4.120 0.000 0.000 0.306 47 V C -1.766 174.451 176.094 0.205 0.000 1.065 47 V CA -0.591 61.863 62.300 0.257 0.000 0.894 47 V CB 1.763 33.728 31.823 0.237 0.000 1.004 47 V HN 0.769 nan 8.190 nan 0.000 0.424 48 D N 5.061 125.584 120.400 0.205 0.000 2.362 48 D HA 0.348 4.988 4.640 0.000 0.000 0.247 48 D C -0.336 176.059 176.300 0.159 0.000 1.050 48 D CA -0.233 53.860 54.000 0.154 0.000 0.839 48 D CB 2.710 43.556 40.800 0.076 0.000 1.283 48 D HN 0.653 nan 8.370 nan 0.000 0.477 49 L N 2.615 123.892 121.223 0.090 0.000 2.455 49 L HA -0.012 4.328 4.340 0.000 0.000 0.272 49 L C 0.370 177.157 176.870 -0.138 0.000 1.174 49 L CA -0.120 54.622 54.840 -0.163 0.000 0.869 49 L CB 0.555 42.504 42.059 -0.183 0.000 1.130 49 L HN 0.340 nan 8.230 nan 0.000 0.474 50 L N 3.515 124.620 121.223 -0.198 0.000 2.362 50 L HA 0.331 4.671 4.340 0.000 0.000 0.204 50 L C 0.480 177.269 176.870 -0.135 0.000 1.060 50 L CA 0.972 55.736 54.840 -0.126 0.000 0.827 50 L CB 0.044 42.039 42.059 -0.106 0.000 1.027 50 L HN 0.784 nan 8.230 nan 0.000 0.474 51 Q N -2.257 117.434 119.800 -0.181 0.000 2.782 51 Q HA 0.467 4.807 4.340 0.000 0.000 0.308 51 Q C -1.679 174.226 176.000 -0.158 0.000 0.883 51 Q CA -0.523 55.195 55.803 -0.142 0.000 0.755 51 Q CB 2.045 30.713 28.738 -0.117 0.000 1.454 51 Q HN -0.099 nan 8.270 nan 0.000 0.452 52 S N 0.805 116.446 115.700 -0.099 0.000 2.584 52 S HA 0.542 5.012 4.470 0.000 0.000 0.280 52 S C -1.982 172.616 174.600 -0.004 0.000 1.162 52 S CA -0.541 57.623 58.200 -0.059 0.000 0.951 52 S CB 0.690 63.854 63.200 -0.059 0.000 1.108 52 S HN 0.460 nan 8.310 nan 0.000 0.464 53 L N 4.241 125.497 121.223 0.054 0.000 2.346 53 L HA 0.672 5.012 4.340 0.000 0.000 0.276 53 L C 0.142 177.203 176.870 0.318 0.000 1.006 53 L CA -0.835 54.094 54.840 0.148 0.000 0.817 53 L CB 2.004 44.067 42.059 0.007 0.000 1.272 53 L HN 0.569 nan 8.230 nan 0.000 0.421 54 R N 1.683 122.367 120.500 0.307 0.000 2.494 54 R HA 0.456 4.796 4.340 0.000 0.000 0.305 54 R C -1.635 174.769 176.300 0.174 0.000 0.959 54 R CA -0.542 55.681 56.100 0.203 0.000 0.864 54 R CB 1.840 32.202 30.300 0.103 0.000 1.159 54 R HN 0.484 nan 8.270 nan 0.000 0.446 55 Y N 2.614 122.766 120.300 -0.247 0.000 2.567 55 Y HA 0.191 4.741 4.550 0.000 0.000 0.333 55 Y C 0.911 176.635 175.900 -0.294 0.000 1.106 55 Y CA -0.896 56.904 58.100 -0.500 0.000 1.157 55 Y CB 1.513 39.353 38.460 -1.034 0.000 1.277 55 Y HN 0.605 nan 8.280 nan 0.000 0.490 56 K N 0.389 120.149 120.400 -1.068 0.000 2.209 56 K HA -0.061 4.259 4.320 0.000 0.000 0.204 56 K C -0.448 175.860 176.600 -0.486 0.000 1.048 56 K CA 1.448 57.270 56.287 -0.775 0.000 0.940 56 K CB -0.282 31.652 32.500 -0.942 0.000 0.729 56 K HN 0.669 nan 8.250 nan 0.000 0.451 57 H N 0.760 119.572 119.070 -0.430 0.000 2.573 57 H HA 0.321 4.877 4.556 0.000 0.000 0.351 57 H C -2.564 172.718 175.328 -0.077 0.000 1.163 57 H CA -3.067 52.892 56.048 -0.150 0.000 1.205 57 H CB 1.638 31.360 29.762 -0.067 0.000 1.605 57 H HN -0.085 nan 8.280 nan 0.000 0.525 58 P HA -0.019 nan 4.420 nan 0.000 0.268 58 P C -0.637 176.486 177.300 -0.295 0.000 1.204 58 P CA 0.258 63.249 63.100 -0.181 0.000 0.768 58 P CB 0.588 32.075 31.700 -0.355 0.000 0.842 59 L N 4.079 125.141 121.223 -0.268 0.000 2.276 59 L HA 0.277 4.617 4.340 0.000 0.000 0.286 59 L C 1.371 178.031 176.870 -0.350 0.000 1.061 59 L CA -0.339 54.358 54.840 -0.238 0.000 0.807 59 L CB 0.742 42.740 42.059 -0.102 0.000 1.177 59 L HN 0.378 nan 8.230 nan 0.000 0.429 60 L N 2.975 124.000 121.223 -0.331 0.000 2.513 60 L HA 0.171 4.511 4.340 0.000 0.000 0.222 60 L C 0.375 177.186 176.870 -0.099 0.000 1.096 60 L CA 0.106 54.778 54.840 -0.280 0.000 0.857 60 L CB 0.330 42.172 42.059 -0.362 0.000 1.026 60 L HN 0.828 nan 8.230 nan 0.000 0.469 61 C N -3.025 116.229 119.300 -0.076 0.000 3.216 61 C HA 0.681 5.141 4.460 0.000 0.000 0.346 61 C C -0.715 174.286 174.990 0.018 0.000 1.384 61 C CA -1.624 57.389 59.018 -0.009 0.000 1.208 61 C CB 1.125 28.850 27.740 -0.024 0.000 1.483 61 C HN 0.367 nan 8.230 nan 0.000 0.453 62 C N 0.906 120.240 119.300 0.056 0.000 3.312 62 C HA 0.957 5.417 4.460 0.000 0.000 0.332 62 C C -1.352 173.710 174.990 0.120 0.000 1.340 62 C CA -0.143 58.934 59.018 0.098 0.000 1.265 62 C CB 1.182 28.995 27.740 0.121 0.000 1.563 62 C HN 1.435 nan 8.230 nan 0.000 0.471 63 N N -0.822 117.979 118.700 0.167 0.000 3.261 63 N HA 0.776 5.516 4.740 0.000 0.000 0.248 63 N C -1.750 173.917 175.510 0.261 0.000 1.498 63 N CA -0.063 53.074 53.050 0.144 0.000 0.884 63 N CB 2.051 40.523 38.487 -0.025 0.000 1.428 63 N HN 1.112 nan 8.380 nan 0.000 0.517 64 F N -0.614 119.407 119.950 0.118 0.000 2.662 64 F HA 0.742 5.269 4.527 0.000 0.000 0.312 64 F C -1.284 174.585 175.800 0.115 0.000 1.113 64 F CA -0.919 57.162 58.000 0.134 0.000 0.951 64 F CB 1.091 40.140 39.000 0.082 0.000 1.344 64 F HN 0.188 nan 8.300 nan 0.000 0.462 65 I N 1.414 122.157 120.570 0.288 0.000 2.418 65 I HA 0.306 4.477 4.170 0.000 0.000 0.287 65 I C -1.224 175.066 176.117 0.289 0.000 1.008 65 I CA -0.294 61.114 61.300 0.179 0.000 1.104 65 I CB 1.832 39.919 38.000 0.145 0.000 1.264 65 I HN 0.721 nan 8.210 nan 0.000 0.438 66 D N 3.831 124.401 120.400 0.284 0.000 2.957 66 D HA 0.108 4.748 4.640 0.000 0.000 0.352 66 D C 0.872 177.251 176.300 0.131 0.000 1.352 66 D CA -0.250 53.887 54.000 0.227 0.000 0.831 66 D CB 0.294 41.274 40.800 0.301 0.000 1.147 66 D HN 0.507 nan 8.370 nan 0.000 0.467 67 N N -0.880 117.877 118.700 0.095 0.000 2.354 67 N HA -0.081 4.659 4.740 0.000 0.000 0.179 67 N C 1.052 176.589 175.510 0.046 0.000 1.021 67 N CA 1.902 54.989 53.050 0.061 0.000 0.887 67 N CB 0.015 38.528 38.487 0.043 0.000 0.974 67 N HN 0.309 nan 8.380 nan 0.000 0.437 68 T N -5.226 109.355 114.554 0.044 0.000 3.824 68 T HA 0.133 4.483 4.350 0.000 0.000 0.274 68 T C -1.043 173.671 174.700 0.023 0.000 0.906 68 T CA -0.346 61.770 62.100 0.028 0.000 1.170 68 T CB -0.219 68.661 68.868 0.020 0.000 1.047 68 T HN -0.078 nan 8.240 nan 0.000 0.421 69 D N 2.137 122.553 120.400 0.027 0.000 2.233 69 D HA 0.589 5.230 4.640 0.000 0.000 0.240 69 D C -0.779 175.541 176.300 0.033 0.000 1.074 69 D CA -0.474 53.536 54.000 0.017 0.000 0.838 69 D CB 1.665 42.471 40.800 0.009 0.000 1.124 69 D HN 0.301 nan 8.370 nan 0.000 0.475 70 L N 3.537 124.769 121.223 0.016 0.000 2.477 70 L HA 0.150 4.490 4.340 0.000 0.000 0.272 70 L C -0.433 176.450 176.870 0.022 0.000 1.157 70 L CA 0.488 55.346 54.840 0.030 0.000 0.889 70 L CB -0.074 41.969 42.059 -0.027 0.000 1.158 70 L HN 0.385 nan 8.230 nan 0.000 0.473 71 Q N 5.644 125.491 119.800 0.079 0.000 2.292 71 Q HA 0.552 4.892 4.340 0.000 0.000 0.270 71 Q C -1.214 174.816 176.000 0.050 0.000 1.024 71 Q CA -0.713 55.096 55.803 0.010 0.000 0.768 71 Q CB 1.855 30.615 28.738 0.037 0.000 1.250 71 Q HN 0.604 nan 8.270 nan 0.000 0.447 72 I N 2.475 122.978 120.570 -0.112 0.000 2.498 72 I HA 0.493 4.663 4.170 0.000 0.000 0.301 72 I C -1.033 174.920 176.117 -0.273 0.000 0.984 72 I CA -1.081 60.200 61.300 -0.032 0.000 1.204 72 I CB 1.102 39.091 38.000 -0.019 0.000 1.362 72 I HN 0.595 nan 8.210 nan 0.000 0.471 73 Y N 3.630 123.962 120.300 0.054 0.000 2.553 73 Y HA 0.663 5.213 4.550 0.000 0.000 0.347 73 Y C -0.248 175.668 175.900 0.028 0.000 1.019 73 Y CA -0.916 57.200 58.100 0.026 0.000 1.032 73 Y CB 2.162 40.627 38.460 0.008 0.000 1.284 73 Y HN 0.288 nan 8.280 nan 0.000 0.466 74 V N -1.048 118.963 119.914 0.161 0.000 3.130 74 V HA 1.076 5.196 4.120 0.000 0.000 0.310 74 V C -0.468 175.622 176.094 -0.006 0.000 1.158 74 V CA -0.978 61.364 62.300 0.069 0.000 1.029 74 V CB 1.776 33.635 31.823 0.060 0.000 1.057 74 V HN 0.959 nan 8.190 nan 0.000 0.436 75 G N 0.660 109.421 108.800 -0.066 0.000 2.495 75 G HA2 0.697 4.657 3.960 0.000 0.000 0.318 75 G HA3 0.697 4.657 3.960 0.000 0.000 0.318 75 G C -0.329 174.462 174.900 -0.182 0.000 1.257 75 G CA -0.014 45.009 45.100 -0.128 0.000 0.962 75 G HN 1.376 nan 8.290 nan 0.000 0.483 76 T N -1.301 113.145 114.554 -0.180 0.000 2.952 76 T HA 0.415 4.765 4.350 0.000 0.000 0.286 76 T C 1.494 176.038 174.700 -0.260 0.000 1.024 76 T CA -0.125 61.872 62.100 -0.171 0.000 1.029 76 T CB 1.470 70.343 68.868 0.009 0.000 1.094 76 T HN 0.613 nan 8.240 nan 0.000 0.515 77 V N 0.237 119.970 119.914 -0.302 0.000 2.759 77 V HA -0.087 4.033 4.120 0.000 0.000 0.256 77 V C 2.502 178.481 176.094 -0.192 0.000 1.080 77 V CA 0.972 63.083 62.300 -0.316 0.000 1.101 77 V CB -1.205 30.467 31.823 -0.251 0.000 0.698 77 V HN 0.756 nan 8.190 nan 0.000 0.477 78 Q N 0.747 120.441 119.800 -0.177 0.000 2.472 78 Q HA 0.142 4.482 4.340 0.000 0.000 0.208 78 Q C 1.848 177.802 176.000 -0.077 0.000 0.958 78 Q CA 1.042 56.758 55.803 -0.145 0.000 0.932 78 Q CB 0.279 28.888 28.738 -0.216 0.000 1.007 78 Q HN 0.930 nan 8.270 nan 0.000 0.508 79 G N 1.135 109.871 108.800 -0.108 0.000 2.134 79 G HA2 -0.208 3.753 3.960 0.000 0.000 0.209 79 G HA3 -0.208 3.753 3.960 0.000 0.000 0.209 79 G C -0.382 174.479 174.900 -0.065 0.000 0.993 79 G CA -0.030 45.011 45.100 -0.099 0.000 0.669 79 G HN 0.375 nan 8.290 nan 0.000 0.519 80 E N -0.440 119.733 120.200 -0.045 0.000 2.222 80 E HA 0.712 5.062 4.350 0.000 0.000 0.272 80 E C -0.004 176.559 176.600 -0.062 0.000 0.982 80 E CA -0.838 55.545 56.400 -0.028 0.000 0.842 80 E CB 1.805 31.514 29.700 0.015 0.000 1.144 80 E HN 0.287 nan 8.360 nan 0.000 0.397 81 I N 3.085 123.633 120.570 -0.036 0.000 2.382 81 I HA 0.239 4.409 4.170 0.000 0.000 0.285 81 I C -0.814 175.323 176.117 0.033 0.000 1.007 81 I CA -0.532 60.763 61.300 -0.008 0.000 1.142 81 I CB 0.571 38.567 38.000 -0.007 0.000 1.289 81 I HN 0.247 nan 8.210 nan 0.000 0.453 82 L N 5.947 127.182 121.223 0.021 0.000 2.325 82 L HA 0.524 4.864 4.340 0.000 0.000 0.278 82 L C 0.025 176.933 176.870 0.063 0.000 1.023 82 L CA -0.795 54.059 54.840 0.024 0.000 0.811 82 L CB 1.461 43.478 42.059 -0.070 0.000 1.249 82 L HN 0.495 nan 8.230 nan 0.000 0.431 83 K N 1.770 122.156 120.400 -0.023 0.000 2.234 83 K HA 0.498 4.819 4.320 0.000 0.000 0.282 83 K C -1.065 175.362 176.600 -0.288 0.000 1.039 83 K CA -0.518 55.585 56.287 -0.306 0.000 0.928 83 K CB 1.338 33.707 32.500 -0.219 0.000 1.039 83 K HN 0.395 nan 8.250 nan 0.000 0.470 84 V N 3.804 123.481 119.914 -0.395 0.000 2.427 84 V HA 0.155 4.275 4.120 0.000 0.000 0.286 84 V C -0.395 175.495 176.094 -0.340 0.000 1.034 84 V CA -0.666 61.400 62.300 -0.390 0.000 0.893 84 V CB 1.481 33.105 31.823 -0.332 0.000 0.982 84 V HN 0.800 nan 8.190 nan 0.000 0.452 85 D N 3.792 123.984 120.400 -0.346 0.000 2.440 85 D HA 0.360 5.000 4.640 0.000 0.000 0.239 85 D C 0.679 176.833 176.300 -0.243 0.000 1.084 85 D CA -0.337 53.516 54.000 -0.245 0.000 0.843 85 D CB 1.720 42.403 40.800 -0.195 0.000 1.097 85 D HN 0.381 nan 8.370 nan 0.000 0.531 86 L N 3.882 124.990 121.223 -0.191 0.000 2.217 86 L HA -0.033 4.308 4.340 0.000 0.000 0.211 86 L C 2.124 178.916 176.870 -0.130 0.000 1.107 86 L CA 0.737 55.477 54.840 -0.165 0.000 0.783 86 L CB -0.254 41.724 42.059 -0.135 0.000 0.919 86 L HN 0.557 nan 8.230 nan 0.000 0.442 87 I N -3.093 117.409 120.570 -0.113 0.000 2.681 87 I HA 0.304 4.475 4.170 0.000 0.000 0.247 87 I C 1.574 177.642 176.117 -0.081 0.000 1.091 87 I CA 0.365 61.612 61.300 -0.087 0.000 1.442 87 I CB -0.862 37.095 38.000 -0.072 0.000 1.219 87 I HN -0.047 nan 8.210 nan 0.000 0.451 88 G N 0.637 109.388 108.800 -0.083 0.000 2.516 88 G HA2 0.411 4.371 3.960 0.000 0.000 0.276 88 G HA3 0.411 4.371 3.960 0.000 0.000 0.276 88 G C -0.742 174.111 174.900 -0.077 0.000 1.390 88 G CA -0.106 44.952 45.100 -0.070 0.000 1.050 88 G HN 0.381 nan 8.290 nan 0.000 0.519 89 S N -0.659 115.007 115.700 -0.057 0.000 2.542 89 S HA 0.683 5.153 4.470 0.000 0.000 0.293 89 S C -2.418 172.161 174.600 -0.036 0.000 1.089 89 S CA -0.997 57.175 58.200 -0.047 0.000 0.961 89 S CB 1.206 64.390 63.200 -0.027 0.000 1.062 89 S HN 0.465 nan 8.310 nan 0.000 0.483 90 P HA 0.395 nan 4.420 nan 0.000 0.272 90 P C 0.306 177.558 177.300 -0.079 0.000 1.240 90 P CA -0.520 62.572 63.100 -0.013 0.000 0.791 90 P CB 0.472 32.191 31.700 0.031 0.000 0.978 91 S N -0.962 114.675 115.700 -0.104 0.000 2.395 91 S HA 0.095 4.565 4.470 0.000 0.000 0.225 91 S C 0.289 174.514 174.600 -0.625 0.000 1.027 91 S CA 0.822 58.804 58.200 -0.364 0.000 0.965 91 S CB -0.364 62.602 63.200 -0.391 0.000 0.812 91 S HN 0.364 nan 8.310 nan 0.000 0.482 92 F N 0.858 120.774 119.950 -0.056 0.000 2.546 92 F HA 0.626 5.154 4.527 0.000 0.000 0.320 92 F C -0.038 175.711 175.800 -0.085 0.000 1.076 92 F CA -0.911 57.016 58.000 -0.121 0.000 0.928 92 F CB 1.557 40.419 39.000 -0.229 0.000 1.189 92 F HN -0.130 nan 8.300 nan 0.000 0.465 93 Q N 1.890 121.734 119.800 0.073 0.000 2.309 93 Q HA 0.648 4.988 4.340 0.000 0.000 0.254 93 Q C -1.358 174.665 176.000 0.038 0.000 0.938 93 Q CA -0.755 55.075 55.803 0.046 0.000 0.789 93 Q CB 1.931 30.675 28.738 0.011 0.000 1.313 93 Q HN 0.889 nan 8.270 nan 0.000 0.438 94 A N 4.789 127.633 122.820 0.041 0.000 2.488 94 A HA 0.304 4.624 4.320 0.000 0.000 0.249 94 A C -0.112 177.503 177.584 0.051 0.000 1.083 94 A CA -0.095 51.963 52.037 0.035 0.000 0.768 94 A CB 0.119 19.145 19.000 0.043 0.000 1.017 94 A HN 0.792 nan 8.150 nan 0.000 0.496 95 L N 2.264 123.524 121.223 0.061 0.000 2.436 95 L HA 0.323 4.663 4.340 0.000 0.000 0.265 95 L C 1.353 178.252 176.870 0.048 0.000 1.168 95 L CA -0.386 54.497 54.840 0.072 0.000 0.815 95 L CB 0.781 42.889 42.059 0.082 0.000 1.109 95 L HN 0.925 nan 8.230 nan 0.000 0.462 96 T N -2.119 112.467 114.554 0.054 0.000 2.862 96 T HA 0.247 4.597 4.350 0.000 0.000 0.276 96 T C 0.638 175.357 174.700 0.032 0.000 0.974 96 T CA -0.644 61.483 62.100 0.045 0.000 0.966 96 T CB 1.145 70.047 68.868 0.057 0.000 1.072 96 T HN 0.701 nan 8.240 nan 0.000 0.538 97 N N -0.145 118.570 118.700 0.026 0.000 2.800 97 N HA -0.169 4.571 4.740 0.000 0.000 0.250 97 N C -0.617 174.881 175.510 -0.020 0.000 1.078 97 N CA 0.610 53.664 53.050 0.008 0.000 0.804 97 N CB -1.336 37.157 38.487 0.010 0.000 1.135 97 N HN 0.785 nan 8.380 nan 0.000 0.565 98 N N 1.586 120.277 118.700 -0.014 0.000 2.401 98 N HA 0.130 4.870 4.740 0.000 0.000 0.255 98 N C 0.718 176.215 175.510 -0.023 0.000 1.110 98 N CA 0.295 53.328 53.050 -0.028 0.000 0.949 98 N CB 0.583 39.057 38.487 -0.022 0.000 1.110 98 N HN 0.172 nan 8.380 nan 0.000 0.490 99 E N 1.528 121.709 120.200 -0.032 0.000 2.478 99 E HA 0.182 4.532 4.350 0.000 0.000 0.194 99 E C 0.180 176.767 176.600 -0.020 0.000 1.045 99 E CA -0.098 56.288 56.400 -0.023 0.000 0.868 99 E CB 0.295 29.978 29.700 -0.027 0.000 0.885 99 E HN 0.663 nan 8.360 nan 0.000 0.505 100 A N 1.339 124.141 122.820 -0.030 0.000 2.511 100 A HA 0.039 4.359 4.320 0.000 0.000 0.242 100 A C 0.633 178.209 177.584 -0.013 0.000 1.069 100 A CA -0.068 51.953 52.037 -0.027 0.000 0.763 100 A CB 0.234 19.202 19.000 -0.053 0.000 1.001 100 A HN 0.148 nan 8.150 nan 0.000 0.498 101 N N 0.937 119.641 118.700 0.006 0.000 2.460 101 N HA 0.168 4.908 4.740 0.000 0.000 0.193 101 N C 0.177 175.709 175.510 0.036 0.000 1.080 101 N CA 0.381 53.442 53.050 0.019 0.000 0.869 101 N CB 0.021 38.525 38.487 0.028 0.000 1.201 101 N HN 0.618 nan 8.380 nan 0.000 0.457 102 L N 0.433 121.696 121.223 0.067 0.000 2.365 102 L HA 0.491 4.831 4.340 0.000 0.000 0.267 102 L C 1.081 177.949 176.870 -0.003 0.000 1.033 102 L CA -1.095 53.830 54.840 0.141 0.000 0.802 102 L CB 0.825 43.072 42.059 0.313 0.000 1.267 102 L HN 0.008 nan 8.230 nan 0.000 0.457 103 G N 0.954 109.690 108.800 -0.106 0.000 2.464 103 G HA2 0.081 4.041 3.960 0.000 0.000 0.231 103 G HA3 0.081 4.041 3.960 0.000 0.000 0.231 103 G C -0.113 174.351 174.900 -0.727 0.000 1.267 103 G CA -0.454 44.277 45.100 -0.614 0.000 0.863 103 G HN 0.278 nan 8.290 nan 0.000 0.559 104 I N 2.723 122.971 120.570 -0.536 0.000 2.294 104 I HA 0.060 4.230 4.170 0.000 0.000 0.295 104 I C 1.717 177.547 176.117 -0.477 0.000 1.098 104 I CA -0.843 60.219 61.300 -0.396 0.000 1.277 104 I CB 0.131 37.987 38.000 -0.241 0.000 1.434 104 I HN 0.712 nan 8.210 nan 0.000 0.498 105 C N 4.920 123.914 119.300 -0.509 0.000 2.495 105 C HA 0.304 4.764 4.460 0.000 0.000 0.275 105 C C 1.084 176.013 174.990 -0.102 0.000 1.392 105 C CA -0.025 58.792 59.018 -0.335 0.000 1.766 105 C CB -0.519 27.112 27.740 -0.182 0.000 1.933 105 C HN 0.730 nan 8.230 nan 0.000 0.519 106 R N -0.399 120.044 120.500 -0.095 0.000 2.594 106 R HA 0.708 5.048 4.340 0.000 0.000 0.265 106 R C -1.783 174.481 176.300 -0.059 0.000 1.070 106 R CA -0.465 55.611 56.100 -0.040 0.000 0.909 106 R CB 1.042 31.344 30.300 0.003 0.000 1.243 106 R HN 0.417 nan 8.270 nan 0.000 0.455 107 I N 3.095 123.640 120.570 -0.042 0.000 2.439 107 I HA 0.417 4.587 4.170 0.000 0.000 0.283 107 I C -0.606 175.480 176.117 -0.051 0.000 1.023 107 I CA -0.652 60.614 61.300 -0.056 0.000 1.100 107 I CB 1.638 39.614 38.000 -0.041 0.000 1.238 107 I HN 0.487 nan 8.210 nan 0.000 0.445 108 C N 4.180 123.439 119.300 -0.068 0.000 2.401 108 C HA 0.443 4.904 4.460 0.000 0.000 0.356 108 C C 0.456 175.404 174.990 -0.069 0.000 1.192 108 C CA -0.836 58.145 59.018 -0.062 0.000 2.028 108 C CB 1.597 29.304 27.740 -0.055 0.000 2.344 108 C HN 0.585 nan 8.230 nan 0.000 0.525 109 K N 0.966 121.327 120.400 -0.065 0.000 2.412 109 K HA 0.101 4.421 4.320 0.000 0.000 0.281 109 K C -0.877 175.758 176.600 0.057 0.000 1.027 109 K CA 0.496 56.753 56.287 -0.051 0.000 0.989 109 K CB -0.071 32.388 32.500 -0.068 0.000 0.935 109 K HN 0.764 nan 8.250 nan 0.000 0.475 110 Y N 4.730 124.973 120.300 -0.096 0.000 2.748 110 Y HA 0.356 4.906 4.550 0.000 0.000 0.359 110 Y C 0.427 176.293 175.900 -0.057 0.000 1.030 110 Y CA -0.039 58.017 58.100 -0.073 0.000 1.169 110 Y CB 0.178 38.585 38.460 -0.088 0.000 1.127 110 Y HN 0.920 nan 8.280 nan 0.000 0.644 111 G N 3.564 112.434 108.800 0.117 0.000 2.542 111 G HA2 -0.340 3.620 3.960 0.000 0.000 0.235 111 G HA3 -0.340 3.620 3.960 0.000 0.000 0.235 111 G C -0.240 174.647 174.900 -0.022 0.000 1.286 111 G CA 0.291 45.385 45.100 -0.010 0.000 0.904 111 G HN 0.652 nan 8.290 nan 0.000 0.577 112 D N -0.201 120.175 120.400 -0.040 0.000 2.469 112 D HA 0.221 4.861 4.640 0.000 0.000 0.213 112 D C 1.060 177.345 176.300 -0.024 0.000 1.135 112 D CA 1.102 55.090 54.000 -0.021 0.000 0.834 112 D CB 0.323 41.124 40.800 0.002 0.000 1.009 112 D HN 0.598 nan 8.370 nan 0.000 0.507 113 D N -0.175 120.191 120.400 -0.057 0.000 2.500 113 D HA 0.108 4.748 4.640 0.000 0.000 0.217 113 D C 0.308 176.566 176.300 -0.069 0.000 1.159 113 D CA -0.022 53.949 54.000 -0.047 0.000 0.828 113 D CB 0.780 41.547 40.800 -0.054 0.000 1.039 113 D HN -0.001 nan 8.370 nan 0.000 0.512 114 K N -0.118 120.221 120.400 -0.102 0.000 2.439 114 K HA 0.709 5.029 4.320 0.000 0.000 0.260 114 K C -0.933 175.645 176.600 -0.037 0.000 1.032 114 K CA -0.823 55.403 56.287 -0.101 0.000 0.882 114 K CB 2.703 35.078 32.500 -0.209 0.000 1.420 114 K HN -0.124 nan 8.250 nan 0.000 0.455 115 L N 1.205 122.407 121.223 -0.036 0.000 2.415 115 L HA 0.632 4.972 4.340 0.000 0.000 0.256 115 L C -1.274 175.581 176.870 -0.026 0.000 1.010 115 L CA -1.051 53.756 54.840 -0.055 0.000 0.826 115 L CB 2.329 44.272 42.059 -0.193 0.000 1.405 115 L HN 0.594 nan 8.230 nan 0.000 0.410 116 I N 1.192 121.718 120.570 -0.074 0.000 2.534 116 I HA 0.713 4.883 4.170 0.000 0.000 0.288 116 I C -0.886 175.146 176.117 -0.141 0.000 1.077 116 I CA -0.222 60.999 61.300 -0.131 0.000 1.051 116 I CB 1.748 39.600 38.000 -0.246 0.000 1.234 116 I HN 0.696 nan 8.210 nan 0.000 0.425 117 A N 5.715 128.449 122.820 -0.144 0.000 2.320 117 A HA 0.963 5.283 4.320 0.000 0.000 0.334 117 A C -0.831 176.676 177.584 -0.130 0.000 1.147 117 A CA -0.332 51.628 52.037 -0.128 0.000 0.820 117 A CB 1.508 20.433 19.000 -0.124 0.000 1.218 117 A HN 0.930 nan 8.150 nan 0.000 0.482 118 A N 0.775 123.527 122.820 -0.114 0.000 2.401 118 A HA 0.816 5.136 4.320 0.000 0.000 0.310 118 A C -0.014 177.504 177.584 -0.111 0.000 1.075 118 A CA 0.044 52.022 52.037 -0.099 0.000 0.746 118 A CB 1.247 20.208 19.000 -0.066 0.000 1.277 118 A HN 1.924 nan 8.150 nan 0.000 0.425 119 S N 0.335 115.986 115.700 -0.082 0.000 2.607 119 S HA 0.532 5.002 4.470 0.000 0.000 0.303 119 S C 0.173 174.809 174.600 0.060 0.000 1.086 119 S CA -0.637 57.502 58.200 -0.101 0.000 0.995 119 S CB 0.713 63.868 63.200 -0.076 0.000 1.084 119 S HN 0.713 nan 8.310 nan 0.000 0.507 120 W N 1.798 123.128 121.300 0.050 0.000 2.350 120 W HA -0.041 4.619 4.660 0.000 0.000 0.289 120 W C 1.133 177.686 176.519 0.057 0.000 1.215 120 W CA 1.576 58.979 57.345 0.096 0.000 1.236 120 W CB -0.956 28.579 29.460 0.125 0.000 1.130 120 W HN 0.925 nan 8.180 nan 0.000 0.541 121 D N -1.265 119.283 120.400 0.248 0.000 2.323 121 D HA 0.168 4.808 4.640 0.000 0.000 0.239 121 D C 1.709 178.051 176.300 0.071 0.000 1.129 121 D CA 0.757 54.839 54.000 0.137 0.000 0.865 121 D CB -0.610 40.252 40.800 0.102 0.000 0.913 121 D HN 0.183 nan 8.370 nan 0.000 0.517 122 G N -0.149 108.690 108.800 0.065 0.000 2.157 122 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 122 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 122 G C -0.019 174.873 174.900 -0.013 0.000 0.979 122 G CA 0.090 45.202 45.100 0.019 0.000 0.650 122 G HN 0.419 nan 8.290 nan 0.000 0.529 123 L N 0.667 121.877 121.223 -0.022 0.000 2.326 123 L HA 0.623 4.963 4.340 0.000 0.000 0.278 123 L C 0.536 177.349 176.870 -0.094 0.000 1.092 123 L CA -0.635 54.170 54.840 -0.058 0.000 0.810 123 L CB 1.237 43.264 42.059 -0.053 0.000 1.153 123 L HN 0.082 nan 8.230 nan 0.000 0.439 124 I N 3.399 123.887 120.570 -0.136 0.000 2.411 124 I HA 0.278 4.449 4.170 0.000 0.000 0.284 124 I C -0.487 175.521 176.117 -0.181 0.000 1.012 124 I CA -0.391 60.798 61.300 -0.185 0.000 1.119 124 I CB 1.514 39.343 38.000 -0.285 0.000 1.261 124 I HN 0.614 nan 8.210 nan 0.000 0.448 125 E N 5.282 125.384 120.200 -0.163 0.000 2.212 125 E HA 0.569 4.920 4.350 0.000 0.000 0.268 125 E C -1.125 175.382 176.600 -0.155 0.000 0.902 125 E CA -0.887 55.420 56.400 -0.155 0.000 0.779 125 E CB 3.318 32.938 29.700 -0.135 0.000 1.172 125 E HN 0.195 nan 8.360 nan 0.000 0.409 126 V N 3.296 123.124 119.914 -0.143 0.000 2.539 126 V HA 0.335 4.455 4.120 0.000 0.000 0.292 126 V C -0.105 175.908 176.094 -0.135 0.000 1.045 126 V CA -0.533 61.714 62.300 -0.088 0.000 0.945 126 V CB 1.188 33.015 31.823 0.006 0.000 0.993 126 V HN 0.567 nan 8.190 nan 0.000 0.464 127 I N 3.843 124.332 120.570 -0.136 0.000 2.371 127 I HA 0.358 4.528 4.170 0.000 0.000 0.282 127 I C -0.673 175.350 176.117 -0.156 0.000 1.031 127 I CA -0.083 61.084 61.300 -0.221 0.000 1.180 127 I CB 1.178 38.917 38.000 -0.436 0.000 1.336 127 I HN 0.501 nan 8.210 nan 0.000 0.467 128 D N 8.814 129.164 120.400 -0.082 0.000 2.446 128 D HA 0.308 4.949 4.640 0.000 0.000 0.251 128 D C -2.018 174.316 176.300 0.056 0.000 1.137 128 D CA -2.040 51.949 54.000 -0.017 0.000 0.890 128 D CB 2.236 43.048 40.800 0.020 0.000 1.071 128 D HN 0.125 nan 8.370 nan 0.000 0.528 129 P HA -0.075 nan 4.420 nan 0.000 0.214 129 P C 0.956 178.302 177.300 0.077 0.000 1.162 129 P CA 0.931 64.091 63.100 0.101 0.000 0.874 129 P CB 0.063 31.846 31.700 0.138 0.000 0.784 130 R N -0.908 119.622 120.500 0.050 0.000 2.362 130 R HA 0.101 4.441 4.340 0.000 0.000 0.204 130 R C 0.500 176.814 176.300 0.024 0.000 1.088 130 R CA 0.782 56.900 56.100 0.030 0.000 1.121 130 R CB -0.892 29.417 30.300 0.015 0.000 0.954 130 R HN 0.159 nan 8.270 nan 0.000 0.478 131 N N -1.579 117.152 118.700 0.053 0.000 1.938 131 N HA 0.032 4.772 4.740 0.000 0.000 0.225 131 N C -0.745 174.792 175.510 0.045 0.000 1.400 131 N CA 0.082 53.159 53.050 0.045 0.000 0.772 131 N CB 0.668 39.204 38.487 0.082 0.000 1.124 131 N HN 0.187 nan 8.380 nan 0.000 0.513 132 Y N -0.304 119.991 120.300 -0.007 0.000 2.673 132 Y HA 0.252 4.802 4.550 0.000 0.000 0.289 132 Y C 1.422 177.327 175.900 0.008 0.000 0.975 132 Y CA 0.618 58.716 58.100 -0.003 0.000 1.163 132 Y CB 0.767 39.220 38.460 -0.011 0.000 1.425 132 Y HN 0.074 nan 8.280 nan 0.000 0.588 133 G N 1.126 110.006 108.800 0.132 0.000 2.602 133 G HA2 -0.360 3.600 3.960 0.000 0.000 0.310 133 G HA3 -0.360 3.600 3.960 0.000 0.000 0.310 133 G C 0.036 175.023 174.900 0.145 0.000 1.183 133 G CA 0.773 45.937 45.100 0.106 0.000 0.979 133 G HN 0.215 nan 8.290 nan 0.000 0.545 134 D N 2.509 122.985 120.400 0.127 0.000 2.894 134 D HA 0.492 5.132 4.640 0.000 0.000 0.248 134 D C 0.590 176.967 176.300 0.128 0.000 1.291 134 D CA 0.860 54.939 54.000 0.132 0.000 0.840 134 D CB 0.106 40.963 40.800 0.095 0.000 1.044 134 D HN 0.816 nan 8.370 nan 0.000 0.484 135 G N 0.478 109.380 108.800 0.170 0.000 2.730 135 G HA2 0.456 4.416 3.960 0.000 0.000 0.291 135 G HA3 0.456 4.416 3.960 0.000 0.000 0.291 135 G C 0.183 175.105 174.900 0.036 0.000 1.456 135 G CA -0.670 44.528 45.100 0.163 0.000 0.996 135 G HN 0.089 nan 8.290 nan 0.000 0.528 136 V N 1.237 121.120 119.914 -0.050 0.000 2.924 136 V HA 0.686 4.806 4.120 0.000 0.000 0.305 136 V C 0.066 175.996 176.094 -0.273 0.000 1.073 136 V CA -0.796 61.410 62.300 -0.157 0.000 1.098 136 V CB 1.473 33.225 31.823 -0.119 0.000 1.000 136 V HN 0.617 nan 8.190 nan 0.000 0.484 137 I N 3.810 124.166 120.570 -0.358 0.000 2.411 137 I HA 0.792 4.962 4.170 0.000 0.000 0.284 137 I C 0.531 176.511 176.117 -0.228 0.000 1.012 137 I CA -0.597 60.466 61.300 -0.394 0.000 1.119 137 I CB 0.546 38.142 38.000 -0.673 0.000 1.261 137 I HN 1.185 nan 8.210 nan 0.000 0.448 138 A N 4.945 127.667 122.820 -0.164 0.000 2.504 138 A HA 0.405 4.725 4.320 0.000 0.000 0.242 138 A C 0.631 178.138 177.584 -0.128 0.000 1.100 138 A CA 0.654 52.614 52.037 -0.128 0.000 0.786 138 A CB 0.361 19.305 19.000 -0.093 0.000 1.050 138 A HN 0.872 nan 8.150 nan 0.000 0.512 139 V N -0.623 119.212 119.914 -0.131 0.000 3.273 139 V HA 0.183 4.304 4.120 0.000 0.000 0.208 139 V C -0.046 175.962 176.094 -0.143 0.000 1.464 139 V CA 0.755 62.975 62.300 -0.133 0.000 1.270 139 V CB 0.267 31.991 31.823 -0.166 0.000 1.161 139 V HN 0.788 nan 8.190 nan 0.000 0.512 140 K N 1.744 122.035 120.400 -0.182 0.000 2.469 140 K HA 0.538 4.858 4.320 0.000 0.000 0.254 140 K C -1.354 175.177 176.600 -0.115 0.000 0.939 140 K CA -0.386 55.798 56.287 -0.172 0.000 0.812 140 K CB 2.143 34.422 32.500 -0.368 0.000 1.301 140 K HN 0.144 nan 8.250 nan 0.000 0.433 141 N N 3.257 121.923 118.700 -0.056 0.000 2.607 141 N HA 0.185 4.925 4.740 0.000 0.000 0.271 141 N C 0.233 175.741 175.510 -0.003 0.000 1.142 141 N CA -0.224 52.806 53.050 -0.033 0.000 0.810 141 N CB 0.689 39.160 38.487 -0.026 0.000 1.306 141 N HN 0.533 nan 8.380 nan 0.000 0.536 142 L N 1.270 122.498 121.223 0.007 0.000 2.642 142 L HA 0.004 4.344 4.340 0.000 0.000 0.236 142 L C 0.304 177.179 176.870 0.008 0.000 1.169 142 L CA 0.639 55.495 54.840 0.028 0.000 0.851 142 L CB -0.214 41.864 42.059 0.031 0.000 0.968 142 L HN 0.347 nan 8.230 nan 0.000 0.453 143 N N -0.885 117.817 118.700 0.003 0.000 2.553 143 N HA 0.052 4.792 4.740 0.000 0.000 0.298 143 N C 0.898 176.407 175.510 -0.001 0.000 1.596 143 N CA 0.158 53.208 53.050 0.000 0.000 0.910 143 N CB 0.972 39.461 38.487 0.003 0.000 1.336 143 N HN 0.117 nan 8.380 nan 0.000 0.497 144 S N -0.927 114.773 115.700 -0.001 0.000 2.671 144 S HA 0.199 4.669 4.470 0.000 0.000 0.220 144 S C 0.614 175.213 174.600 -0.003 0.000 0.951 144 S CA -0.154 58.045 58.200 -0.002 0.000 0.932 144 S CB 0.044 63.244 63.200 -0.001 0.000 0.777 144 S HN 0.106 nan 8.310 nan 0.000 0.508 145 N N 2.929 121.627 118.700 -0.004 0.000 2.517 145 N HA 0.220 4.960 4.740 0.000 0.000 0.285 145 N C -0.799 174.707 175.510 -0.006 0.000 1.528 145 N CA -0.107 52.939 53.050 -0.006 0.000 0.892 145 N CB 0.541 39.022 38.487 -0.010 0.000 1.356 145 N HN 0.735 nan 8.380 nan 0.000 0.495 146 N N -1.517 117.181 118.700 -0.004 0.000 3.514 146 N HA -0.034 4.706 4.740 0.000 0.000 0.268 146 N C -0.250 175.260 175.510 -0.000 0.000 1.391 146 N CA -0.352 52.696 53.050 -0.003 0.000 0.821 146 N CB 0.414 38.899 38.487 -0.004 0.000 1.563 146 N HN -0.128 nan 8.380 nan 0.000 0.426 147 T N -3.902 110.653 114.554 0.001 0.000 3.040 147 T HA 0.264 4.614 4.350 0.000 0.000 0.266 147 T C 0.350 175.054 174.700 0.006 0.000 1.005 147 T CA 0.229 62.331 62.100 0.003 0.000 0.906 147 T CB 0.457 69.326 68.868 0.003 0.000 1.082 147 T HN 0.446 nan 8.240 nan 0.000 0.531 148 K N 1.545 121.949 120.400 0.006 0.000 2.303 148 K HA 0.507 4.827 4.320 0.000 0.000 0.233 148 K C 1.694 178.301 176.600 0.011 0.000 1.046 148 K CA -0.179 56.113 56.287 0.009 0.000 0.895 148 K CB 1.964 34.468 32.500 0.006 0.000 1.220 148 K HN -0.046 nan 8.250 nan 0.000 0.470 149 V N -0.660 119.264 119.914 0.017 0.000 2.343 149 V HA -0.187 3.933 4.120 0.000 0.000 0.247 149 V C 1.475 177.575 176.094 0.010 0.000 1.051 149 V CA 1.376 63.690 62.300 0.023 0.000 1.036 149 V CB -0.477 31.367 31.823 0.036 0.000 0.654 149 V HN 0.841 nan 8.190 nan 0.000 0.451 150 K N 0.657 121.060 120.400 0.004 0.000 8.153 150 K HA -0.339 3.981 4.320 0.000 0.000 0.389 150 K C 0.522 177.110 176.600 -0.021 0.000 0.556 150 K CA 2.590 58.873 56.287 -0.007 0.000 1.356 150 K CB -1.732 30.762 32.500 -0.009 0.000 0.798 150 K HN 0.785 nan 8.250 nan 0.000 1.027 151 N N 2.079 120.762 118.700 -0.028 0.000 2.455 151 N HA 0.171 4.911 4.740 0.000 0.000 0.280 151 N C -0.358 175.117 175.510 -0.059 0.000 1.055 151 N CA -0.202 52.814 53.050 -0.056 0.000 0.961 151 N CB 1.080 39.539 38.487 -0.048 0.000 1.121 151 N HN 0.184 nan 8.380 nan 0.000 0.476 152 K N 1.693 122.011 120.400 -0.136 0.000 2.306 152 K HA 0.591 4.911 4.320 0.000 0.000 0.236 152 K C -0.730 175.732 176.600 -0.230 0.000 1.013 152 K CA -0.732 55.478 56.287 -0.128 0.000 0.857 152 K CB 2.011 34.437 32.500 -0.123 0.000 1.214 152 K HN 0.333 nan 8.250 nan 0.000 0.449 153 I N 2.067 122.615 120.570 -0.037 0.000 2.410 153 I HA 0.233 4.403 4.170 0.000 0.000 0.286 153 I C 0.041 176.351 176.117 0.322 0.000 1.009 153 I CA -0.368 60.942 61.300 0.017 0.000 1.111 153 I CB 0.986 39.032 38.000 0.076 0.000 1.262 153 I HN 0.642 nan 8.210 nan 0.000 0.443 154 F N 2.427 122.490 119.950 0.189 0.000 2.559 154 F HA 0.127 4.654 4.527 0.000 0.000 0.286 154 F C 1.266 177.190 175.800 0.205 0.000 1.108 154 F CA 0.086 58.224 58.000 0.231 0.000 1.436 154 F CB 0.911 39.987 39.000 0.126 0.000 1.130 154 F HN 0.446 nan 8.300 nan 0.000 0.584 155 T N -0.100 114.636 114.554 0.304 0.000 2.792 155 T HA 0.572 4.922 4.350 0.000 0.000 0.303 155 T C -1.542 173.224 174.700 0.111 0.000 1.310 155 T CA -0.540 61.676 62.100 0.194 0.000 1.007 155 T CB 2.149 71.124 68.868 0.179 0.000 1.335 155 T HN 0.094 nan 8.240 nan 0.000 0.504 156 M N 2.315 121.962 119.600 0.078 0.000 2.562 156 M HA 0.627 5.107 4.480 0.000 0.000 0.281 156 M C -2.476 173.846 176.300 0.036 0.000 1.195 156 M CA -0.466 54.858 55.300 0.040 0.000 0.888 156 M CB 2.216 34.823 32.600 0.012 0.000 1.731 156 M HN 0.741 nan 8.290 nan 0.000 0.493 157 D N 0.904 121.319 120.400 0.025 0.000 2.609 157 D HA 0.785 5.425 4.640 0.000 0.000 0.239 157 D C -1.664 174.644 176.300 0.012 0.000 1.229 157 D CA 0.346 54.366 54.000 0.033 0.000 0.808 157 D CB 2.521 43.361 40.800 0.066 0.000 1.448 157 D HN 0.843 nan 8.370 nan 0.000 0.433 158 T N -0.460 114.101 114.554 0.012 0.000 2.841 158 T HA 0.826 5.176 4.350 0.000 0.000 0.296 158 T C -0.820 173.889 174.700 0.017 0.000 1.166 158 T CA -0.843 61.256 62.100 -0.002 0.000 1.007 158 T CB 1.784 70.632 68.868 -0.033 0.000 1.253 158 T HN 0.615 nan 8.240 nan 0.000 0.511 159 N N -1.276 117.434 118.700 0.017 0.000 3.277 159 N HA 0.321 5.061 4.740 0.000 0.000 0.278 159 N C 1.135 176.667 175.510 0.037 0.000 1.544 159 N CA -0.194 52.870 53.050 0.024 0.000 0.869 159 N CB 0.448 38.941 38.487 0.010 0.000 1.584 159 N HN 0.693 nan 8.380 nan 0.000 0.564 160 S N -0.369 115.352 115.700 0.035 0.000 2.389 160 S HA -0.258 4.212 4.470 0.000 0.000 0.231 160 S C 1.191 175.824 174.600 0.055 0.000 1.052 160 S CA 2.084 60.311 58.200 0.045 0.000 1.053 160 S CB -0.961 62.257 63.200 0.030 0.000 0.886 160 S HN 1.065 nan 8.310 nan 0.000 0.456 161 S N -0.696 115.026 115.700 0.036 0.000 2.780 161 S HA 0.542 5.012 4.470 0.000 0.000 0.248 161 S C 0.081 174.706 174.600 0.042 0.000 1.036 161 S CA -0.826 57.399 58.200 0.043 0.000 1.061 161 S CB 0.306 63.520 63.200 0.024 0.000 1.037 161 S HN 0.460 nan 8.310 nan 0.000 0.584 162 R N 0.201 120.717 120.500 0.028 0.000 2.680 162 R HA 0.691 5.031 4.340 0.000 0.000 0.269 162 R C -2.303 174.019 176.300 0.036 0.000 1.026 162 R CA -0.672 55.450 56.100 0.036 0.000 0.889 162 R CB 1.776 32.047 30.300 -0.048 0.000 1.241 162 R HN 0.346 nan 8.270 nan 0.000 0.463 163 L N 4.515 125.795 121.223 0.096 0.000 2.386 163 L HA 0.713 5.053 4.340 0.000 0.000 0.271 163 L C -1.400 175.575 176.870 0.176 0.000 0.993 163 L CA -0.753 54.129 54.840 0.070 0.000 0.819 163 L CB 1.669 43.721 42.059 -0.010 0.000 1.294 163 L HN 0.747 nan 8.230 nan 0.000 0.414 164 I N 5.339 125.970 120.570 0.102 0.000 2.619 164 I HA 0.578 4.749 4.170 0.000 0.000 0.292 164 I C -1.288 174.861 176.117 0.054 0.000 1.100 164 I CA -0.718 60.644 61.300 0.104 0.000 1.043 164 I CB 2.200 40.186 38.000 -0.023 0.000 1.239 164 I HN 0.492 nan 8.210 nan 0.000 0.420 165 V N 3.475 123.428 119.914 0.065 0.000 2.628 165 V HA 0.915 5.035 4.120 0.000 0.000 0.306 165 V C 0.069 176.156 176.094 -0.012 0.000 1.045 165 V CA -0.389 61.931 62.300 0.034 0.000 0.905 165 V CB 1.359 33.215 31.823 0.054 0.000 0.997 165 V HN 0.816 nan 8.190 nan 0.000 0.436 166 G N 4.087 112.889 108.800 0.003 0.000 2.322 166 G HA2 0.659 4.619 3.960 0.000 0.000 0.309 166 G HA3 0.659 4.619 3.960 0.000 0.000 0.309 166 G C -0.706 174.154 174.900 -0.065 0.000 1.121 166 G CA -0.777 44.320 45.100 -0.005 0.000 0.886 166 G HN 0.789 nan 8.290 nan 0.000 0.447 167 M N 1.422 120.927 119.600 -0.159 0.000 2.792 167 M HA 0.407 4.887 4.480 0.000 0.000 0.290 167 M C 0.162 176.132 176.300 -0.550 0.000 1.155 167 M CA -1.252 53.809 55.300 -0.398 0.000 0.781 167 M CB 1.187 33.636 32.600 -0.252 0.000 1.741 167 M HN 0.573 nan 8.290 nan 0.000 0.473 168 N N 0.750 119.043 118.700 -0.678 0.000 2.381 168 N HA 0.165 4.905 4.740 0.000 0.000 0.254 168 N C -0.483 174.950 175.510 -0.128 0.000 1.264 168 N CA -0.142 52.676 53.050 -0.387 0.000 0.942 168 N CB 0.139 38.470 38.487 -0.260 0.000 1.190 168 N HN 0.753 nan 8.380 nan 0.000 0.495 169 N N -1.515 117.181 118.700 -0.006 0.000 2.850 169 N HA -0.208 4.532 4.740 0.000 0.000 0.249 169 N C -0.614 174.898 175.510 0.003 0.000 1.060 169 N CA 1.174 54.225 53.050 0.000 0.000 0.825 169 N CB -1.766 36.704 38.487 -0.028 0.000 1.132 169 N HN 0.788 nan 8.380 nan 0.000 0.564 170 S N -0.977 114.739 115.700 0.027 0.000 3.581 170 S HA -0.271 4.200 4.470 0.000 0.000 0.354 170 S C 0.050 174.655 174.600 0.009 0.000 1.059 170 S CA 1.783 60.001 58.200 0.030 0.000 1.060 170 S CB -0.957 62.253 63.200 0.017 0.000 0.908 170 S HN 0.708 nan 8.310 nan 0.000 0.475 171 Q N -0.287 119.504 119.800 -0.015 0.000 2.451 171 Q HA 0.824 5.164 4.340 0.000 0.000 0.281 171 Q C -0.135 175.842 176.000 -0.038 0.000 1.099 171 Q CA -0.925 54.869 55.803 -0.014 0.000 0.806 171 Q CB 2.074 30.796 28.738 -0.026 0.000 1.419 171 Q HN 0.434 nan 8.270 nan 0.000 0.427 172 V N -1.834 118.059 119.914 -0.034 0.000 2.994 172 V HA 0.691 4.811 4.120 0.000 0.000 0.318 172 V C -0.860 175.199 176.094 -0.057 0.000 1.085 172 V CA -0.769 61.481 62.300 -0.082 0.000 0.998 172 V CB 1.695 33.373 31.823 -0.242 0.000 1.063 172 V HN 0.965 nan 8.190 nan 0.000 0.447 173 Q N 2.285 122.056 119.800 -0.049 0.000 2.268 173 Q HA 0.479 4.819 4.340 0.000 0.000 0.266 173 Q C -1.934 174.047 176.000 -0.032 0.000 1.006 173 Q CA -0.692 55.030 55.803 -0.136 0.000 0.824 173 Q CB 2.368 31.022 28.738 -0.140 0.000 1.306 173 Q HN 0.982 nan 8.270 nan 0.000 0.424 174 W N 3.559 124.700 121.300 -0.266 0.000 2.864 174 W HA 0.706 5.367 4.660 0.000 0.000 0.343 174 W C -1.884 174.440 176.519 -0.325 0.000 1.109 174 W CA -0.935 56.316 57.345 -0.158 0.000 1.192 174 W CB 0.443 29.823 29.460 -0.134 0.000 1.426 174 W HN 0.458 nan 8.180 nan 0.000 0.529 175 F N 0.933 120.995 119.950 0.187 0.000 2.618 175 F HA 0.620 5.147 4.527 0.000 0.000 0.332 175 F C 0.603 176.510 175.800 0.180 0.000 1.061 175 F CA -1.605 56.445 58.000 0.083 0.000 0.974 175 F CB 1.344 40.334 39.000 -0.017 0.000 1.310 175 F HN 0.146 nan 8.300 nan 0.000 0.491 176 R N 0.766 121.460 120.500 0.324 0.000 2.500 176 R HA 0.711 5.051 4.340 0.000 0.000 0.277 176 R C -1.414 174.979 176.300 0.156 0.000 1.026 176 R CA -0.699 55.536 56.100 0.226 0.000 1.058 176 R CB 1.079 31.489 30.300 0.184 0.000 1.078 176 R HN 0.550 nan 8.270 nan 0.000 0.509 177 L N 4.221 125.518 121.223 0.124 0.000 2.385 177 L HA 0.486 4.826 4.340 0.000 0.000 0.273 177 L C -2.034 174.918 176.870 0.136 0.000 0.990 177 L CA -2.196 52.721 54.840 0.129 0.000 0.821 177 L CB 2.234 44.360 42.059 0.112 0.000 1.279 177 L HN 0.473 nan 8.230 nan 0.000 0.412 178 P HA 0.164 nan 4.420 nan 0.000 0.275 178 P C -0.370 177.023 177.300 0.155 0.000 1.228 178 P CA -0.440 62.791 63.100 0.219 0.000 0.786 178 P CB 0.942 32.736 31.700 0.157 0.000 0.927 179 L N 1.530 122.845 121.223 0.152 0.000 2.516 179 L HA -0.021 4.319 4.340 0.000 0.000 0.288 179 L C 0.469 177.387 176.870 0.081 0.000 1.246 179 L CA 0.421 55.310 54.840 0.082 0.000 0.844 179 L CB -0.207 41.861 42.059 0.015 0.000 1.106 179 L HN 0.435 nan 8.230 nan 0.000 0.509 180 C N 1.731 121.076 119.300 0.076 0.000 2.441 180 C HA 0.238 4.698 4.460 0.000 0.000 0.318 180 C C 1.159 176.181 174.990 0.052 0.000 1.222 180 C CA -0.749 58.306 59.018 0.063 0.000 1.474 180 C CB 1.180 28.959 27.740 0.065 0.000 2.125 180 C HN 0.866 nan 8.230 nan 0.000 0.479 181 E N 0.792 121.014 120.200 0.036 0.000 2.204 181 E HA -0.123 4.227 4.350 0.000 0.000 0.195 181 E C 0.437 177.055 176.600 0.031 0.000 0.990 181 E CA 1.316 57.732 56.400 0.026 0.000 0.821 181 E CB 0.012 29.724 29.700 0.020 0.000 0.750 181 E HN 0.699 nan 8.360 nan 0.000 0.477 182 D N 0.465 120.885 120.400 0.032 0.000 2.197 182 D HA -0.059 4.581 4.640 0.000 0.000 0.290 182 D C -0.038 176.281 176.300 0.031 0.000 1.145 182 D CA -0.063 53.952 54.000 0.026 0.000 1.061 182 D CB -0.100 40.713 40.800 0.022 0.000 1.151 182 D HN -0.059 nan 8.370 nan 0.000 0.504 183 D N 1.034 121.444 120.400 0.017 0.000 8.216 183 D HA -0.164 4.476 4.640 0.000 0.000 0.154 183 D C 0.359 176.671 176.300 0.020 0.000 1.349 183 D CA 0.022 54.020 54.000 -0.004 0.000 0.887 183 D CB -0.316 40.483 40.800 -0.002 0.000 1.719 183 D HN 0.366 nan 8.370 nan 0.000 0.984 184 N N 2.391 121.097 118.700 0.011 0.000 2.273 184 N HA 0.033 4.773 4.740 0.000 0.000 0.259 184 N C 1.155 176.552 175.510 -0.189 0.000 1.320 184 N CA 0.219 53.333 53.050 0.107 0.000 0.931 184 N CB -0.880 37.670 38.487 0.106 0.000 1.075 184 N HN 0.242 nan 8.380 nan 0.000 0.433 185 G N -1.721 106.834 108.800 -0.409 0.000 2.684 185 G HA2 0.334 4.294 3.960 0.000 0.000 0.255 185 G HA3 0.334 4.294 3.960 0.000 0.000 0.255 185 G C -0.506 173.932 174.900 -0.770 0.000 1.219 185 G CA 0.359 44.826 45.100 -1.056 0.000 0.901 185 G HN 0.795 nan 8.290 nan 0.000 0.548 186 T N -0.627 113.382 114.554 -0.909 0.000 3.505 186 T HA 0.350 4.700 4.350 0.000 0.000 0.308 186 T C -0.054 174.216 174.700 -0.716 0.000 0.767 186 T CA -0.690 60.923 62.100 -0.811 0.000 1.194 186 T CB -0.657 67.511 68.868 -1.167 0.000 0.997 186 T HN 0.427 nan 8.240 nan 0.000 0.504 187 I N 2.759 123.085 120.570 -0.406 0.000 2.882 187 I HA 0.524 4.694 4.170 0.000 0.000 0.286 187 I C 0.546 176.594 176.117 -0.115 0.000 1.139 187 I CA -0.206 60.952 61.300 -0.235 0.000 1.379 187 I CB 0.894 38.797 38.000 -0.160 0.000 1.410 187 I HN 0.686 nan 8.210 nan 0.000 0.594 188 E N 2.748 122.934 120.200 -0.023 0.000 2.396 188 E HA 0.175 4.525 4.350 0.000 0.000 0.280 188 E C -1.501 175.148 176.600 0.081 0.000 1.065 188 E CA -0.741 55.703 56.400 0.072 0.000 0.831 188 E CB 1.594 31.424 29.700 0.216 0.000 1.272 188 E HN 0.396 nan 8.360 nan 0.000 0.443 189 E N 1.069 121.323 120.200 0.089 0.000 2.324 189 E HA 0.039 4.390 4.350 0.000 0.000 0.271 189 E C 0.776 177.452 176.600 0.128 0.000 1.028 189 E CA 0.431 56.874 56.400 0.072 0.000 0.890 189 E CB 1.493 31.219 29.700 0.044 0.000 1.004 189 E HN 0.587 nan 8.360 nan 0.000 0.431 190 S N 2.565 118.329 115.700 0.106 0.000 2.447 190 S HA -0.065 4.406 4.470 0.000 0.000 0.233 190 S C 1.467 176.135 174.600 0.114 0.000 1.006 190 S CA 0.770 59.068 58.200 0.163 0.000 0.957 190 S CB -0.063 63.197 63.200 0.100 0.000 0.773 190 S HN 0.769 nan 8.310 nan 0.000 0.507 191 G N 0.420 109.243 108.800 0.040 0.000 2.195 191 G HA2 -0.205 3.755 3.960 0.000 0.000 0.246 191 G HA3 -0.205 3.755 3.960 0.000 0.000 0.246 191 G C -0.027 174.843 174.900 -0.050 0.000 0.984 191 G CA 0.245 45.336 45.100 -0.015 0.000 0.633 191 G HN 0.535 nan 8.290 nan 0.000 0.525 192 L N -0.069 121.131 121.223 -0.039 0.000 2.416 192 L HA 0.507 4.847 4.340 0.000 0.000 0.262 192 L C 1.759 178.560 176.870 -0.116 0.000 1.093 192 L CA -0.841 53.959 54.840 -0.067 0.000 0.801 192 L CB 0.940 42.982 42.059 -0.028 0.000 1.191 192 L HN -0.077 nan 8.230 nan 0.000 0.459 193 K N 0.530 120.818 120.400 -0.186 0.000 2.099 193 K HA 0.057 4.378 4.320 0.000 0.000 0.203 193 K C 0.010 176.231 176.600 -0.632 0.000 1.047 193 K CA 1.152 57.170 56.287 -0.449 0.000 0.963 193 K CB 0.289 32.459 32.500 -0.550 0.000 0.759 193 K HN 0.369 nan 8.250 nan 0.000 0.451 194 Y N 0.295 120.594 120.300 -0.001 0.000 3.072 194 Y HA 0.227 4.777 4.550 0.000 0.000 0.314 194 Y C 0.353 176.271 175.900 0.030 0.000 1.446 194 Y CA -0.942 57.164 58.100 0.010 0.000 1.055 194 Y CB -0.020 38.439 38.460 -0.002 0.000 1.365 194 Y HN -0.114 nan 8.280 nan 0.000 0.657 195 Q N 1.442 121.394 119.800 0.253 0.000 2.304 195 Q HA 0.099 4.439 4.340 0.000 0.000 0.301 195 Q C -0.972 175.127 176.000 0.166 0.000 1.063 195 Q CA 0.156 56.075 55.803 0.193 0.000 0.947 195 Q CB 0.183 29.004 28.738 0.139 0.000 1.201 195 Q HN 0.411 nan 8.270 nan 0.000 0.389 196 I N 4.463 125.158 120.570 0.209 0.000 2.474 196 I HA 0.064 4.234 4.170 0.000 0.000 0.287 196 I C 1.267 177.500 176.117 0.193 0.000 1.048 196 I CA 0.029 61.435 61.300 0.176 0.000 1.383 196 I CB 0.867 38.968 38.000 0.168 0.000 1.412 196 I HN 0.750 nan 8.210 nan 0.000 0.531 197 R N 1.963 122.538 120.500 0.124 0.000 2.257 197 R HA 0.203 4.543 4.340 0.000 0.000 0.195 197 R C -0.439 175.935 176.300 0.124 0.000 0.921 197 R CA 0.138 56.302 56.100 0.107 0.000 1.069 197 R CB 0.492 30.827 30.300 0.059 0.000 1.115 197 R HN 0.612 nan 8.270 nan 0.000 0.571 198 D N -0.858 119.604 120.400 0.104 0.000 2.623 198 D HA 0.290 4.930 4.640 0.000 0.000 0.241 198 D C -1.894 174.460 176.300 0.090 0.000 1.241 198 D CA -0.410 53.651 54.000 0.102 0.000 0.788 198 D CB 2.593 43.443 40.800 0.083 0.000 1.413 198 D HN -0.194 nan 8.370 nan 0.000 0.429 199 V N 0.532 120.502 119.914 0.093 0.000 2.925 199 V HA 0.956 5.076 4.120 0.000 0.000 0.311 199 V C -1.706 174.463 176.094 0.125 0.000 1.104 199 V CA -0.206 62.151 62.300 0.096 0.000 0.954 199 V CB 1.674 33.515 31.823 0.031 0.000 1.022 199 V HN 0.838 nan 8.190 nan 0.000 0.427 200 A N 6.086 129.022 122.820 0.193 0.000 2.437 200 A HA 0.772 5.092 4.320 0.000 0.000 0.293 200 A C -1.178 176.605 177.584 0.331 0.000 1.038 200 A CA -0.626 51.569 52.037 0.263 0.000 0.708 200 A CB 1.324 20.511 19.000 0.313 0.000 1.251 200 A HN 0.967 nan 8.150 nan 0.000 0.409 201 L N 2.670 124.024 121.223 0.218 0.000 2.456 201 L HA 0.223 4.563 4.340 0.000 0.000 0.272 201 L C 0.222 177.118 176.870 0.043 0.000 1.189 201 L CA -0.167 54.746 54.840 0.122 0.000 0.846 201 L CB 0.420 42.500 42.059 0.035 0.000 1.111 201 L HN 0.603 nan 8.230 nan 0.000 0.475 202 L N 3.695 124.861 121.223 -0.095 0.000 2.473 202 L HA 0.137 4.477 4.340 0.000 0.000 0.268 202 L C -1.822 174.806 176.870 -0.404 0.000 1.215 202 L CA -1.686 52.899 54.840 -0.425 0.000 0.823 202 L CB -0.146 41.799 42.059 -0.189 0.000 1.099 202 L HN 0.375 nan 8.230 nan 0.000 0.483 203 P HA -0.078 nan 4.420 nan 0.000 0.238 203 P C 0.325 177.550 177.300 -0.126 0.000 1.434 203 P CA 0.341 63.281 63.100 -0.268 0.000 1.292 203 P CB 0.029 31.593 31.700 -0.226 0.000 1.804 204 K N 2.921 123.264 120.400 -0.095 0.000 3.631 204 K HA -0.318 4.002 4.320 0.000 0.000 0.258 204 K C 1.128 177.704 176.600 -0.040 0.000 0.760 204 K CA 2.498 58.752 56.287 -0.056 0.000 1.075 204 K CB -1.277 31.206 32.500 -0.029 0.000 1.354 204 K HN 0.358 nan 8.250 nan 0.000 0.651 205 E N 0.756 120.940 120.200 -0.027 0.000 2.492 205 E HA -0.163 4.188 4.350 0.000 0.000 0.204 205 E C 1.577 178.181 176.600 0.007 0.000 1.073 205 E CA 1.327 57.722 56.400 -0.010 0.000 0.887 205 E CB -0.108 29.588 29.700 -0.007 0.000 0.813 205 E HN 0.542 nan 8.360 nan 0.000 0.562 206 Q N -0.418 119.393 119.800 0.018 0.000 2.288 206 Q HA 0.127 4.467 4.340 0.000 0.000 0.256 206 Q C -0.646 175.411 176.000 0.096 0.000 0.835 206 Q CA -0.202 55.655 55.803 0.090 0.000 0.958 206 Q CB 0.903 29.762 28.738 0.202 0.000 1.125 206 Q HN -0.022 nan 8.270 nan 0.000 0.513 207 E N 0.316 120.512 120.200 -0.006 0.000 6.621 207 E HA -0.137 4.213 4.350 0.000 0.000 0.289 207 E C 0.001 176.531 176.600 -0.118 0.000 1.257 207 E CA 1.331 57.666 56.400 -0.109 0.000 1.311 207 E CB -1.169 28.475 29.700 -0.093 0.000 0.936 207 E HN 0.476 nan 8.360 nan 0.000 0.298 208 G N 1.131 109.789 108.800 -0.236 0.000 2.332 208 G HA2 0.367 4.328 3.960 0.000 0.000 0.265 208 G HA3 0.367 4.328 3.960 0.000 0.000 0.265 208 G C -1.462 173.392 174.900 -0.077 0.000 1.329 208 G CA 0.282 45.253 45.100 -0.214 0.000 0.949 208 G HN 1.052 nan 8.290 nan 0.000 0.476 209 Y N -2.868 117.335 120.300 -0.161 0.000 2.814 209 Y HA 0.856 5.406 4.550 0.000 0.000 0.348 209 Y C -0.557 175.301 175.900 -0.071 0.000 1.245 209 Y CA -0.906 57.144 58.100 -0.084 0.000 1.086 209 Y CB 0.730 39.146 38.460 -0.073 0.000 1.373 209 Y HN 2.002 nan 8.280 nan 0.000 0.451 210 A N 0.532 123.494 122.820 0.236 0.000 2.435 210 A HA 0.926 5.247 4.320 0.000 0.000 0.304 210 A C -0.908 176.807 177.584 0.218 0.000 1.064 210 A CA -0.227 51.870 52.037 0.100 0.000 0.727 210 A CB 0.966 20.048 19.000 0.136 0.000 1.284 210 A HN 1.860 nan 8.150 nan 0.000 0.415 211 C N 0.347 119.701 119.300 0.090 0.000 3.086 211 C HA 0.930 5.391 4.460 0.000 0.000 0.311 211 C C -0.172 174.800 174.990 -0.030 0.000 1.260 211 C CA -0.353 58.714 59.018 0.082 0.000 1.426 211 C CB 0.997 28.830 27.740 0.154 0.000 1.826 211 C HN 1.444 nan 8.230 nan 0.000 0.474 212 S N 1.348 117.039 115.700 -0.014 0.000 2.568 212 S HA 0.913 5.383 4.470 0.000 0.000 0.302 212 S C -0.259 174.340 174.600 -0.001 0.000 1.082 212 S CA 0.012 58.182 58.200 -0.050 0.000 1.009 212 S CB 1.540 64.716 63.200 -0.040 0.000 1.069 212 S HN 1.937 nan 8.310 nan 0.000 0.500 213 S N 0.685 116.380 115.700 -0.009 0.000 2.766 213 S HA 0.527 4.998 4.470 0.000 0.000 0.307 213 S C 0.977 175.601 174.600 0.039 0.000 1.121 213 S CA -0.656 57.568 58.200 0.039 0.000 0.980 213 S CB 0.031 63.267 63.200 0.059 0.000 1.159 213 S HN 0.988 nan 8.310 nan 0.000 0.546 214 I N -1.137 119.465 120.570 0.054 0.000 2.928 214 I HA 0.175 4.345 4.170 0.000 0.000 0.266 214 I C 0.501 176.621 176.117 0.006 0.000 1.234 214 I CA 0.449 61.757 61.300 0.014 0.000 1.483 214 I CB -0.615 37.374 38.000 -0.019 0.000 1.097 214 I HN 0.674 nan 8.210 nan 0.000 0.455 215 D N 1.385 121.810 120.400 0.043 0.000 2.483 215 D HA 0.212 4.853 4.640 0.000 0.000 0.281 215 D C 0.937 177.268 176.300 0.051 0.000 1.174 215 D CA -0.391 53.627 54.000 0.030 0.000 0.938 215 D CB 0.262 41.079 40.800 0.028 0.000 1.002 215 D HN 0.331 nan 8.370 nan 0.000 0.501 216 G N 2.512 111.355 108.800 0.073 0.000 2.424 216 G HA2 -0.324 3.636 3.960 0.000 0.000 0.290 216 G HA3 -0.324 3.636 3.960 0.000 0.000 0.290 216 G C 0.112 175.019 174.900 0.012 0.000 0.912 216 G CA 0.796 45.960 45.100 0.106 0.000 1.142 216 G HN 0.753 nan 8.290 nan 0.000 0.501 217 R N -1.054 119.405 120.500 -0.068 0.000 2.651 217 R HA 0.623 4.963 4.340 0.000 0.000 0.278 217 R C -1.366 174.714 176.300 -0.366 0.000 1.010 217 R CA -0.807 55.160 56.100 -0.222 0.000 0.896 217 R CB 1.995 32.215 30.300 -0.134 0.000 1.211 217 R HN 0.142 nan 8.270 nan 0.000 0.456 218 V N 2.712 122.180 119.914 -0.745 0.000 2.531 218 V HA 0.708 4.828 4.120 0.000 0.000 0.301 218 V C -0.601 175.044 176.094 -0.749 0.000 1.034 218 V CA -0.651 61.173 62.300 -0.794 0.000 0.865 218 V CB 1.601 32.719 31.823 -1.176 0.000 0.995 218 V HN 0.922 nan 8.190 nan 0.000 0.424 219 A N 4.791 127.353 122.820 -0.431 0.000 2.337 219 A HA 0.947 5.267 4.320 0.000 0.000 0.329 219 A C -0.900 176.425 177.584 -0.433 0.000 1.146 219 A CA -0.543 51.260 52.037 -0.390 0.000 0.800 219 A CB 1.681 20.547 19.000 -0.223 0.000 1.220 219 A HN 0.686 nan 8.150 nan 0.000 0.472 220 V N 1.221 120.744 119.914 -0.650 0.000 2.823 220 V HA 0.622 4.742 4.120 0.000 0.000 0.312 220 V C -0.313 175.345 176.094 -0.726 0.000 1.072 220 V CA -0.568 61.288 62.300 -0.740 0.000 0.937 220 V CB 1.910 33.171 31.823 -0.937 0.000 1.013 220 V HN 0.989 nan 8.190 nan 0.000 0.430 221 E N 2.014 121.717 120.200 -0.827 0.000 2.263 221 E HA 0.583 4.933 4.350 0.000 0.000 0.268 221 E C -2.097 174.236 176.600 -0.444 0.000 0.884 221 E CA -0.464 55.601 56.400 -0.559 0.000 0.766 221 E CB 1.694 31.095 29.700 -0.498 0.000 1.196 221 E HN 0.501 nan 8.360 nan 0.000 0.416 222 F N 3.364 123.374 119.950 0.099 0.000 2.469 222 F HA 0.512 5.039 4.527 0.000 0.000 0.332 222 F C -0.271 175.684 175.800 0.259 0.000 1.103 222 F CA -0.533 57.576 58.000 0.182 0.000 0.979 222 F CB 1.069 40.143 39.000 0.125 0.000 1.137 222 F HN 0.346 nan 8.300 nan 0.000 0.463 223 F N 1.398 121.436 119.950 0.147 0.000 2.470 223 F HA 0.384 4.912 4.527 0.000 0.000 0.329 223 F C 0.563 176.406 175.800 0.072 0.000 1.072 223 F CA -0.544 57.502 58.000 0.077 0.000 0.989 223 F CB 1.545 40.553 39.000 0.012 0.000 1.193 223 F HN 0.454 nan 8.300 nan 0.000 0.481 224 D N 0.796 121.307 120.400 0.186 0.000 2.594 224 D HA 0.103 4.743 4.640 0.000 0.000 0.256 224 D C -0.615 175.740 176.300 0.091 0.000 1.393 224 D CA 0.058 54.124 54.000 0.110 0.000 0.797 224 D CB 0.067 40.900 40.800 0.055 0.000 1.110 224 D HN 0.680 nan 8.370 nan 0.000 0.495 233 S N 1.002 116.598 115.700 -0.173 0.000 2.582 233 S HA 0.506 4.976 4.470 0.000 0.000 0.296 233 S C -1.586 172.943 174.600 -0.117 0.000 1.118 233 S CA -0.863 57.157 58.200 -0.299 0.000 0.947 233 S CB 1.075 63.803 63.200 -0.785 0.000 1.131 233 S HN 0.318 nan 8.310 nan 0.000 0.453 234 K N 1.823 122.245 120.400 0.037 0.000 2.110 234 K HA 0.668 4.988 4.320 0.000 0.000 0.263 234 K C -0.216 176.480 176.600 0.160 0.000 0.975 234 K CA -0.839 55.535 56.287 0.144 0.000 0.895 234 K CB 1.552 34.213 32.500 0.269 0.000 1.060 234 K HN 0.670 nan 8.250 nan 0.000 0.448 235 R N 2.565 123.159 120.500 0.157 0.000 2.651 235 R HA 0.479 4.819 4.340 0.000 0.000 0.278 235 R C -1.756 174.688 176.300 0.240 0.000 1.010 235 R CA -0.625 55.528 56.100 0.088 0.000 0.896 235 R CB 1.075 31.373 30.300 -0.004 0.000 1.211 235 R HN 0.642 nan 8.270 nan 0.000 0.456 236 F N 0.493 120.450 119.950 0.012 0.000 2.703 236 F HA 0.834 5.361 4.527 0.000 0.000 0.308 236 F C -2.052 173.784 175.800 0.059 0.000 1.126 236 F CA -0.721 57.314 58.000 0.058 0.000 0.959 236 F CB 1.361 40.431 39.000 0.116 0.000 1.297 236 F HN 0.648 nan 8.300 nan 0.000 0.441 237 A N 2.121 125.036 122.820 0.158 0.000 2.527 237 A HA 0.953 5.273 4.320 0.000 0.000 0.293 237 A C -1.872 175.858 177.584 0.243 0.000 1.117 237 A CA -0.651 51.380 52.037 -0.011 0.000 0.723 237 A CB 1.642 20.578 19.000 -0.107 0.000 1.313 237 A HN 1.544 nan 8.150 nan 0.000 0.411 238 F N -1.126 118.781 119.950 -0.071 0.000 2.631 238 F HA 0.767 5.294 4.527 0.000 0.000 0.308 238 F C -0.357 175.383 175.800 -0.099 0.000 1.097 238 F CA -1.090 56.881 58.000 -0.049 0.000 0.952 238 F CB 1.246 40.213 39.000 -0.055 0.000 1.307 238 F HN 0.579 nan 8.300 nan 0.000 0.450 239 R N 0.792 121.347 120.500 0.090 0.000 2.459 239 R HA 0.566 4.906 4.340 0.000 0.000 0.281 239 R C -0.254 176.120 176.300 0.122 0.000 1.050 239 R CA -0.018 56.102 56.100 0.033 0.000 1.055 239 R CB 1.316 31.666 30.300 0.085 0.000 1.045 239 R HN 1.127 nan 8.270 nan 0.000 0.495 240 C N -2.049 117.302 119.300 0.084 0.000 4.061 240 C HA 0.256 4.716 4.460 0.000 0.000 0.568 240 C C 0.681 175.704 174.990 0.056 0.000 1.261 240 C CA -0.464 58.663 59.018 0.181 0.000 2.569 240 C CB 0.126 27.924 27.740 0.098 0.000 3.702 240 C HN 0.738 nan 8.230 nan 0.000 0.477 241 H N 1.778 120.973 119.070 0.208 0.000 2.375 241 H HA 0.512 5.068 4.556 0.000 0.000 0.230 241 H C -0.166 175.338 175.328 0.294 0.000 1.511 241 H CA 0.158 56.344 56.048 0.231 0.000 1.215 241 H CB 0.392 30.274 29.762 0.200 0.000 1.580 241 H HN 0.371 nan 8.280 nan 0.000 0.537 242 R N 0.660 121.322 120.500 0.269 0.000 2.700 242 R HA 0.509 4.849 4.340 0.000 0.000 0.253 242 R C -1.023 175.431 176.300 0.256 0.000 1.091 242 R CA -0.814 55.429 56.100 0.238 0.000 1.104 242 R CB 1.051 31.437 30.300 0.143 0.000 1.202 242 R HN 0.223 nan 8.270 nan 0.000 0.532 243 L N 1.289 122.637 121.223 0.209 0.000 2.611 243 L HA 0.424 4.764 4.340 0.000 0.000 0.263 243 L C -1.761 175.172 176.870 0.104 0.000 0.969 243 L CA -0.278 54.674 54.840 0.187 0.000 0.894 243 L CB 1.785 44.032 42.059 0.313 0.000 1.229 243 L HN 0.540 nan 8.230 nan 0.000 0.416 244 N N 6.307 125.053 118.700 0.076 0.000 2.402 244 N HA 0.334 5.074 4.740 0.000 0.000 0.259 244 N C -0.045 175.490 175.510 0.043 0.000 1.167 244 N CA 0.079 53.159 53.050 0.050 0.000 0.949 244 N CB 0.691 39.202 38.487 0.041 0.000 1.212 244 N HN 0.704 nan 8.380 nan 0.000 0.493 245 L N 1.148 122.392 121.223 0.035 0.000 2.783 245 L HA 0.509 4.850 4.340 0.000 0.000 0.205 245 L C 1.745 178.626 176.870 0.019 0.000 1.985 245 L CA -0.817 54.040 54.840 0.029 0.000 2.546 245 L CB 0.062 42.139 42.059 0.029 0.000 2.829 245 L HN 0.159 nan 8.230 nan 0.000 0.614 246 K N -0.739 119.670 120.400 0.014 0.000 2.019 246 K HA 0.045 4.365 4.320 0.000 0.000 0.209 246 K C 1.266 177.870 176.600 0.007 0.000 1.032 246 K CA 1.083 57.376 56.287 0.010 0.000 0.947 246 K CB -0.481 32.024 32.500 0.008 0.000 0.757 246 K HN 0.527 nan 8.250 nan 0.000 0.444 247 D N 1.060 121.462 120.400 0.003 0.000 2.201 247 D HA -0.025 4.615 4.640 0.000 0.000 0.209 247 D C 1.014 177.313 176.300 -0.001 0.000 0.961 247 D CA 1.485 55.485 54.000 0.001 0.000 0.861 247 D CB 0.220 41.018 40.800 -0.003 0.000 0.997 247 D HN 0.531 nan 8.370 nan 0.000 0.486 248 T N -2.014 112.538 114.554 -0.004 0.000 2.883 248 T HA 0.454 4.804 4.350 0.000 0.000 0.284 248 T C -0.427 174.270 174.700 -0.004 0.000 1.041 248 T CA -0.889 61.206 62.100 -0.008 0.000 1.007 248 T CB 1.904 70.759 68.868 -0.022 0.000 1.220 248 T HN -0.213 nan 8.240 nan 0.000 0.552 249 N N 0.425 119.120 118.700 -0.008 0.000 2.479 249 N HA 0.444 5.184 4.740 0.000 0.000 0.261 249 N C -1.522 173.969 175.510 -0.031 0.000 0.979 249 N CA -0.621 52.428 53.050 -0.001 0.000 0.930 249 N CB 1.299 39.794 38.487 0.015 0.000 1.172 249 N HN 0.404 nan 8.380 nan 0.000 0.499 250 L N 3.093 124.285 121.223 -0.051 0.000 2.290 250 L HA 0.515 4.855 4.340 0.000 0.000 0.284 250 L C -0.388 176.366 176.870 -0.194 0.000 1.078 250 L CA -0.162 54.577 54.840 -0.169 0.000 0.815 250 L CB 0.729 42.648 42.059 -0.234 0.000 1.162 250 L HN 0.507 nan 8.230 nan 0.000 0.435 251 A N 4.913 127.590 122.820 -0.237 0.000 2.303 251 A HA 0.629 4.949 4.320 0.000 0.000 0.320 251 A C -1.348 176.084 177.584 -0.254 0.000 1.192 251 A CA -0.411 51.552 52.037 -0.123 0.000 0.821 251 A CB 0.289 19.266 19.000 -0.039 0.000 1.188 251 A HN 0.640 nan 8.150 nan 0.000 0.492 252 Y N 1.865 122.195 120.300 0.050 0.000 2.453 252 Y HA 0.478 5.028 4.550 0.000 0.000 0.326 252 Y C -2.161 173.743 175.900 0.006 0.000 1.186 252 Y CA -2.333 55.780 58.100 0.022 0.000 1.200 252 Y CB 0.938 39.424 38.460 0.043 0.000 1.247 252 Y HN 0.450 nan 8.280 nan 0.000 0.482 253 P HA 0.082 nan 4.420 nan 0.000 0.271 253 P C -1.112 176.190 177.300 0.003 0.000 1.216 253 P CA -0.107 63.017 63.100 0.040 0.000 0.776 253 P CB 0.633 32.335 31.700 0.003 0.000 0.881 254 V N 4.659 124.562 119.914 -0.018 0.000 2.304 254 V HA 0.113 4.233 4.120 0.000 0.000 0.262 254 V C 1.200 177.265 176.094 -0.048 0.000 1.061 254 V CA -0.110 62.135 62.300 -0.092 0.000 0.872 254 V CB 0.170 31.983 31.823 -0.018 0.000 1.077 254 V HN 0.532 nan 8.190 nan 0.000 0.480 255 N N 2.125 120.788 118.700 -0.061 0.000 2.250 255 N HA -0.029 4.711 4.740 0.000 0.000 0.181 255 N C 0.770 176.296 175.510 0.026 0.000 1.017 255 N CA 0.606 53.656 53.050 0.000 0.000 0.866 255 N CB 0.399 38.889 38.487 0.005 0.000 0.985 255 N HN 0.561 nan 8.380 nan 0.000 0.429 256 S N 0.072 115.777 115.700 0.009 0.000 2.619 256 S HA 0.620 5.090 4.470 0.000 0.000 0.280 256 S C -1.048 173.581 174.600 0.049 0.000 1.150 256 S CA -0.873 57.349 58.200 0.036 0.000 0.978 256 S CB 0.645 63.861 63.200 0.027 0.000 1.041 256 S HN 0.207 nan 8.310 nan 0.000 0.485 257 I N 1.329 121.933 120.570 0.055 0.000 2.689 257 I HA 0.917 5.087 4.170 0.000 0.000 0.299 257 I C -0.835 175.311 176.117 0.048 0.000 1.059 257 I CA -0.676 60.655 61.300 0.052 0.000 1.055 257 I CB 2.127 40.129 38.000 0.004 0.000 1.243 257 I HN 0.683 nan 8.210 nan 0.000 0.425 258 E N 3.459 123.684 120.200 0.041 0.000 2.388 258 E HA 0.506 4.856 4.350 0.000 0.000 0.280 258 E C -2.113 174.550 176.600 0.104 0.000 1.019 258 E CA -0.619 55.834 56.400 0.089 0.000 0.806 258 E CB 2.057 31.828 29.700 0.118 0.000 1.246 258 E HN 0.576 nan 8.360 nan 0.000 0.443 259 F N 1.767 121.888 119.950 0.284 0.000 2.421 259 F HA 0.344 4.871 4.527 0.000 0.000 0.337 259 F C 0.624 176.615 175.800 0.319 0.000 1.105 259 F CA -0.515 57.689 58.000 0.340 0.000 1.049 259 F CB 1.866 41.015 39.000 0.249 0.000 1.139 259 F HN 0.378 nan 8.300 nan 0.000 0.479 260 S N 2.638 118.701 115.700 0.605 0.000 2.565 260 S HA 0.252 4.722 4.470 0.000 0.000 0.276 260 S C -2.165 172.604 174.600 0.282 0.000 1.326 260 S CA -1.079 57.375 58.200 0.424 0.000 1.045 260 S CB 1.382 64.873 63.200 0.485 0.000 0.918 260 S HN 0.377 nan 8.310 nan 0.000 0.505 261 P HA -0.020 nan 4.420 nan 0.000 0.217 261 P C 1.396 178.746 177.300 0.084 0.000 1.151 261 P CA 0.933 64.112 63.100 0.131 0.000 0.828 261 P CB 0.182 31.951 31.700 0.114 0.000 0.788 262 R N -1.095 119.430 120.500 0.041 0.000 2.046 262 R HA 0.053 4.393 4.340 0.000 0.000 0.223 262 R C 2.165 178.512 176.300 0.077 0.000 1.179 262 R CA 1.053 57.173 56.100 0.032 0.000 0.952 262 R CB -1.044 29.232 30.300 -0.041 0.000 0.843 262 R HN 0.375 nan 8.270 nan 0.000 0.439 263 H N 1.741 120.674 119.070 -0.229 0.000 2.547 263 H HA 0.116 4.672 4.556 0.000 0.000 0.266 263 H C -0.148 174.849 175.328 -0.550 0.000 0.988 263 H CA -0.292 55.424 56.048 -0.553 0.000 1.147 263 H CB 0.204 29.332 29.762 -1.057 0.000 1.365 263 H HN 0.127 nan 8.280 nan 0.000 0.589 264 K N 0.337 120.735 120.400 -0.005 0.000 3.078 264 K HA -0.231 4.089 4.320 0.000 0.000 0.261 264 K C -0.706 176.147 176.600 0.421 0.000 0.947 264 K CA 0.623 57.029 56.287 0.197 0.000 0.702 264 K CB -2.286 30.277 32.500 0.107 0.000 1.318 264 K HN 0.366 nan 8.250 nan 0.000 0.473 265 F N -0.022 120.212 119.950 0.474 0.000 2.370 265 F HA 0.357 4.884 4.527 0.000 0.000 0.319 265 F C 0.986 176.987 175.800 0.336 0.000 1.129 265 F CA -1.617 56.585 58.000 0.336 0.000 1.109 265 F CB 0.666 39.724 39.000 0.097 0.000 1.262 265 F HN 0.001 nan 8.300 nan 0.000 0.534 266 L N 2.562 123.986 121.223 0.336 0.000 2.280 266 L HA 0.367 4.707 4.340 0.000 0.000 0.287 266 L C -1.501 175.439 176.870 0.117 0.000 1.023 266 L CA -0.423 54.404 54.840 -0.021 0.000 0.819 266 L CB 0.015 41.991 42.059 -0.138 0.000 1.212 266 L HN 0.286 nan 8.230 nan 0.000 0.420 267 Y N 2.753 123.177 120.300 0.207 0.000 2.326 267 Y HA 0.570 5.120 4.550 0.000 0.000 0.337 267 Y C 0.677 176.729 175.900 0.253 0.000 1.023 267 Y CA -0.511 57.764 58.100 0.292 0.000 1.143 267 Y CB 1.574 40.176 38.460 0.237 0.000 1.183 267 Y HN 0.652 nan 8.280 nan 0.000 0.485 268 T N 0.081 114.938 114.554 0.505 0.000 2.829 268 T HA 0.889 5.239 4.350 0.000 0.000 0.280 268 T C -0.589 174.349 174.700 0.396 0.000 0.999 268 T CA -0.979 61.380 62.100 0.432 0.000 0.983 268 T CB 1.653 70.866 68.868 0.575 0.000 0.968 268 T HN 0.749 nan 8.240 nan 0.000 0.446 269 A N 2.066 124.956 122.820 0.117 0.000 2.304 269 A HA 0.893 5.213 4.320 0.000 0.000 0.314 269 A C 0.335 177.716 177.584 -0.338 0.000 1.187 269 A CA -0.609 51.411 52.037 -0.028 0.000 0.810 269 A CB 0.968 19.959 19.000 -0.015 0.000 1.183 269 A HN 1.320 nan 8.150 nan 0.000 0.487 270 G N -0.273 108.176 108.800 -0.584 0.000 2.644 270 G HA2 0.476 4.436 3.960 0.000 0.000 0.307 270 G HA3 0.476 4.436 3.960 0.000 0.000 0.307 270 G C 0.415 175.194 174.900 -0.202 0.000 1.250 270 G CA -0.229 44.517 45.100 -0.589 0.000 0.996 270 G HN 0.589 nan 8.290 nan 0.000 0.489 271 S N 0.003 115.650 115.700 -0.089 0.000 2.660 271 S HA -0.014 4.456 4.470 0.000 0.000 0.223 271 S C 1.326 175.785 174.600 -0.236 0.000 0.963 271 S CA 0.674 58.848 58.200 -0.044 0.000 0.932 271 S CB -0.046 63.208 63.200 0.089 0.000 0.775 271 S HN 0.736 nan 8.310 nan 0.000 0.531 272 D N 0.377 120.512 120.400 -0.442 0.000 2.328 272 D HA 0.145 4.785 4.640 0.000 0.000 0.221 272 D C 1.243 177.353 176.300 -0.316 0.000 1.072 272 D CA 0.564 54.040 54.000 -0.874 0.000 0.850 272 D CB -0.394 39.939 40.800 -0.779 0.000 0.922 272 D HN 0.323 nan 8.370 nan 0.000 0.516 273 G N 0.631 109.345 108.800 -0.144 0.000 2.162 273 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 273 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 273 G C 0.167 175.134 174.900 0.111 0.000 0.976 273 G CA 0.499 45.593 45.100 -0.009 0.000 0.655 273 G HN 0.469 nan 8.290 nan 0.000 0.533 274 I N 0.185 120.837 120.570 0.136 0.000 2.693 274 I HA 0.591 4.761 4.170 0.000 0.000 0.303 274 I C 0.277 176.624 176.117 0.385 0.000 1.025 274 I CA -1.286 60.151 61.300 0.228 0.000 1.086 274 I CB 1.986 40.074 38.000 0.147 0.000 1.268 274 I HN -0.088 nan 8.210 nan 0.000 0.440 275 I N 3.074 123.903 120.570 0.431 0.000 2.362 275 I HA 0.289 4.459 4.170 0.000 0.000 0.289 275 I C -0.296 176.100 176.117 0.464 0.000 0.994 275 I CA -0.063 61.527 61.300 0.483 0.000 1.158 275 I CB 1.765 40.033 38.000 0.448 0.000 1.315 275 I HN 0.521 nan 8.210 nan 0.000 0.451 276 S N 4.480 120.429 115.700 0.416 0.000 2.638 276 S HA 0.446 4.916 4.470 0.000 0.000 0.298 276 S C -0.905 173.664 174.600 -0.051 0.000 1.111 276 S CA -0.540 57.706 58.200 0.076 0.000 1.027 276 S CB 2.011 65.236 63.200 0.041 0.000 1.064 276 S HN 0.704 nan 8.310 nan 0.000 0.525 277 C N 3.212 122.165 119.300 -0.579 0.000 2.369 277 C HA 0.820 5.280 4.460 0.000 0.000 0.322 277 C C -1.819 172.610 174.990 -0.935 0.000 1.258 277 C CA -0.754 57.854 59.018 -0.683 0.000 1.487 277 C CB -0.927 26.460 27.740 -0.588 0.000 2.165 277 C HN 0.876 nan 8.230 nan 0.000 0.483 278 W N 4.269 125.372 121.300 -0.327 0.000 2.844 278 W HA 0.448 5.108 4.660 0.000 0.000 0.340 278 W C -0.101 176.322 176.519 -0.159 0.000 1.093 278 W CA -0.647 56.553 57.345 -0.242 0.000 1.212 278 W CB 0.762 30.149 29.460 -0.122 0.000 1.422 278 W HN 0.591 nan 8.180 nan 0.000 0.515 279 N N 2.901 121.647 118.700 0.077 0.000 2.546 279 N HA 0.218 4.958 4.740 0.000 0.000 0.238 279 N C 0.377 176.053 175.510 0.277 0.000 0.984 279 N CA -0.089 53.085 53.050 0.207 0.000 0.935 279 N CB 0.849 39.374 38.487 0.064 0.000 1.122 279 N HN 0.602 nan 8.380 nan 0.000 0.510 280 L N 2.352 123.825 121.223 0.418 0.000 2.141 280 L HA -0.155 4.185 4.340 0.000 0.000 0.209 280 L C 1.835 178.938 176.870 0.387 0.000 1.094 280 L CA 0.969 56.102 54.840 0.488 0.000 0.763 280 L CB -0.042 42.414 42.059 0.661 0.000 0.908 280 L HN 0.457 nan 8.230 nan 0.000 0.437 281 Q N -0.716 119.258 119.800 0.290 0.000 2.020 281 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 281 Q C 2.163 178.190 176.000 0.045 0.000 0.982 281 Q CA 2.049 57.927 55.803 0.125 0.000 0.838 281 Q CB -0.652 28.146 28.738 0.101 0.000 0.899 281 Q HN 0.171 nan 8.270 nan 0.000 0.423 282 T N -0.177 114.418 114.554 0.069 0.000 3.160 282 T HA 0.034 4.384 4.350 0.000 0.000 0.257 282 T C -0.301 174.386 174.700 -0.022 0.000 1.147 282 T CA -0.112 61.995 62.100 0.012 0.000 1.064 282 T CB -0.208 68.676 68.868 0.027 0.000 0.949 282 T HN 0.260 nan 8.240 nan 0.000 0.526 283 R N 1.148 121.647 120.500 -0.002 0.000 3.322 283 R HA -0.150 4.190 4.340 0.000 0.000 0.253 283 R C -0.687 175.582 176.300 -0.051 0.000 0.987 283 R CA 0.744 56.807 56.100 -0.061 0.000 0.666 283 R CB -1.480 28.677 30.300 -0.238 0.000 1.072 283 R HN 0.456 nan 8.270 nan 0.000 0.447 284 K N 0.537 120.928 120.400 -0.015 0.000 2.469 284 K HA 0.317 4.637 4.320 0.000 0.000 0.254 284 K C -0.492 176.069 176.600 -0.066 0.000 0.939 284 K CA -1.024 55.237 56.287 -0.043 0.000 0.812 284 K CB 2.324 34.779 32.500 -0.075 0.000 1.301 284 K HN -0.026 nan 8.250 nan 0.000 0.433 285 K N 2.741 123.056 120.400 -0.141 0.000 2.316 285 K HA 0.113 4.433 4.320 0.000 0.000 0.289 285 K C 0.343 176.646 176.600 -0.495 0.000 1.070 285 K CA -0.175 55.823 56.287 -0.481 0.000 0.928 285 K CB 0.481 32.565 32.500 -0.693 0.000 1.039 285 K HN 0.437 nan 8.250 nan 0.000 0.480 286 I N 4.244 124.453 120.570 -0.602 0.000 2.162 286 I HA -0.164 4.006 4.170 0.000 0.000 0.238 286 I C 0.610 176.441 176.117 -0.475 0.000 1.076 286 I CA 1.390 62.366 61.300 -0.539 0.000 1.353 286 I CB -0.282 37.277 38.000 -0.736 0.000 1.063 286 I HN 0.770 nan 8.210 nan 0.000 0.408 287 K N -1.311 118.757 120.400 -0.553 0.000 2.454 287 K HA 0.430 4.750 4.320 0.000 0.000 0.279 287 K C -1.202 175.110 176.600 -0.479 0.000 1.020 287 K CA -0.853 55.149 56.287 -0.475 0.000 0.850 287 K CB 1.304 33.523 32.500 -0.469 0.000 1.529 287 K HN -0.083 nan 8.250 nan 0.000 0.390 288 N N -0.104 118.352 118.700 -0.405 0.000 2.397 288 N HA 0.381 5.121 4.740 0.000 0.000 0.291 288 N C -1.675 173.670 175.510 -0.275 0.000 1.065 288 N CA -0.622 52.273 53.050 -0.259 0.000 0.884 288 N CB 1.339 39.709 38.487 -0.195 0.000 1.551 288 N HN 0.230 nan 8.380 nan 0.000 0.487 289 F N 1.613 121.521 119.950 -0.071 0.000 2.382 289 F HA 0.434 4.961 4.527 0.000 0.000 0.331 289 F C 1.246 176.865 175.800 -0.302 0.000 1.121 289 F CA -0.544 57.376 58.000 -0.133 0.000 1.183 289 F CB 0.725 39.708 39.000 -0.029 0.000 1.207 289 F HN 0.354 nan 8.300 nan 0.000 0.555 290 A N 2.754 125.449 122.820 -0.210 0.000 2.498 290 A HA 0.099 4.419 4.320 0.000 0.000 0.239 290 A C 0.349 177.590 177.584 -0.572 0.000 1.068 290 A CA -0.530 51.319 52.037 -0.313 0.000 0.766 290 A CB -0.091 18.759 19.000 -0.250 0.000 1.003 290 A HN 0.795 nan 8.150 nan 0.000 0.497 291 K N 1.656 121.853 120.400 -0.339 0.000 2.504 291 K HA 0.004 4.324 4.320 0.000 0.000 0.278 291 K C -0.153 176.227 176.600 -0.368 0.000 1.025 291 K CA 0.409 56.534 56.287 -0.269 0.000 1.093 291 K CB -0.090 32.336 32.500 -0.123 0.000 0.873 291 K HN 0.597 nan 8.250 nan 0.000 0.483 292 F N 2.950 122.819 119.950 -0.136 0.000 2.163 292 F HA -0.099 4.428 4.527 0.000 0.000 0.297 292 F C 0.950 176.695 175.800 -0.093 0.000 1.094 292 F CA 0.866 58.731 58.000 -0.225 0.000 1.290 292 F CB -0.149 38.558 39.000 -0.488 0.000 1.017 292 F HN 0.727 nan 8.300 nan 0.000 0.483 293 N N -2.914 115.861 118.700 0.125 0.000 3.496 293 N HA 0.073 4.813 4.740 0.000 0.000 0.331 293 N C -0.179 175.365 175.510 0.056 0.000 1.532 293 N CA -0.576 52.532 53.050 0.098 0.000 0.863 293 N CB 0.186 38.764 38.487 0.152 0.000 1.927 293 N HN -0.308 nan 8.380 nan 0.000 0.529 294 E N -0.255 119.974 120.200 0.049 0.000 2.502 294 E HA 0.137 4.487 4.350 0.000 0.000 0.194 294 E C -0.660 175.951 176.600 0.018 0.000 1.062 294 E CA 0.475 56.891 56.400 0.026 0.000 0.867 294 E CB -0.347 29.369 29.700 0.028 0.000 0.888 294 E HN 0.434 nan 8.360 nan 0.000 0.510 295 D N 0.034 120.449 120.400 0.026 0.000 2.384 295 D HA 0.229 4.869 4.640 0.000 0.000 0.250 295 D C -0.085 176.205 176.300 -0.017 0.000 1.029 295 D CA -0.455 53.548 54.000 0.005 0.000 0.990 295 D CB 1.327 42.132 40.800 0.008 0.000 1.175 295 D HN -0.259 nan 8.370 nan 0.000 0.532 296 S N -0.049 115.625 115.700 -0.044 0.000 2.580 296 S HA 0.204 4.674 4.470 0.000 0.000 0.274 296 S C 0.136 174.688 174.600 -0.080 0.000 1.329 296 S CA -0.722 57.440 58.200 -0.065 0.000 1.036 296 S CB 1.019 64.179 63.200 -0.067 0.000 0.919 296 S HN 0.163 nan 8.310 nan 0.000 0.515 297 V N 4.230 124.098 119.914 -0.077 0.000 2.372 297 V HA 0.104 4.224 4.120 0.000 0.000 0.261 297 V C 0.842 176.873 176.094 -0.106 0.000 1.055 297 V CA -0.073 62.164 62.300 -0.105 0.000 0.930 297 V CB 0.811 32.587 31.823 -0.079 0.000 1.031 297 V HN 0.823 nan 8.190 nan 0.000 0.479 298 V N 3.850 123.685 119.914 -0.131 0.000 3.471 298 V HA 0.254 4.374 4.120 0.000 0.000 0.258 298 V C 0.722 176.792 176.094 -0.040 0.000 1.192 298 V CA 1.003 63.244 62.300 -0.098 0.000 1.116 298 V CB -0.010 31.667 31.823 -0.244 0.000 0.792 298 V HN 0.707 nan 8.190 nan 0.000 0.459 299 K N 0.688 121.046 120.400 -0.070 0.000 2.542 299 K HA 0.558 4.878 4.320 0.000 0.000 0.259 299 K C -1.429 175.120 176.600 -0.086 0.000 0.932 299 K CA -0.396 55.867 56.287 -0.039 0.000 0.820 299 K CB 2.894 35.387 32.500 -0.011 0.000 1.345 299 K HN 0.250 nan 8.250 nan 0.000 0.432 300 I N -1.044 119.485 120.570 -0.067 0.000 2.802 300 I HA 0.873 5.043 4.170 0.000 0.000 0.298 300 I C -1.106 174.953 176.117 -0.096 0.000 1.176 300 I CA -1.021 60.207 61.300 -0.121 0.000 1.025 300 I CB 2.483 40.414 38.000 -0.115 0.000 1.243 300 I HN 0.512 nan 8.210 nan 0.000 0.424 301 A N 3.975 126.700 122.820 -0.159 0.000 2.422 301 A HA 0.805 5.125 4.320 0.000 0.000 0.302 301 A C -1.217 176.237 177.584 -0.218 0.000 1.041 301 A CA -0.489 51.478 52.037 -0.118 0.000 0.708 301 A CB 1.578 20.532 19.000 -0.077 0.000 1.257 301 A HN 0.855 nan 8.150 nan 0.000 0.414 302 C N 1.113 120.330 119.300 -0.140 0.000 2.417 302 C HA 0.884 5.345 4.460 0.000 0.000 0.324 302 C C 0.918 175.888 174.990 -0.034 0.000 1.240 302 C CA -0.301 58.607 59.018 -0.183 0.000 1.632 302 C CB 1.078 28.773 27.740 -0.075 0.000 2.241 302 C HN 1.001 nan 8.230 nan 0.000 0.499 303 S N 0.818 116.500 115.700 -0.030 0.000 2.806 303 S HA 0.349 4.820 4.470 0.000 0.000 0.315 303 S C 0.658 175.356 174.600 0.164 0.000 1.127 303 S CA -0.331 57.909 58.200 0.066 0.000 0.918 303 S CB 1.107 64.313 63.200 0.010 0.000 1.240 303 S HN 0.772 nan 8.310 nan 0.000 0.552 304 D N 0.499 120.980 120.400 0.134 0.000 2.183 304 D HA -0.010 4.630 4.640 0.000 0.000 0.203 304 D C 0.808 177.176 176.300 0.114 0.000 0.969 304 D CA 1.274 55.340 54.000 0.110 0.000 0.842 304 D CB -0.125 40.728 40.800 0.089 0.000 0.957 304 D HN 0.511 nan 8.370 nan 0.000 0.484 305 N N -0.330 118.458 118.700 0.147 0.000 2.397 305 N HA 0.161 4.901 4.740 0.000 0.000 0.190 305 N C 0.521 176.141 175.510 0.184 0.000 1.099 305 N CA 0.044 53.185 53.050 0.153 0.000 0.876 305 N CB 1.169 39.747 38.487 0.151 0.000 1.143 305 N HN 0.229 nan 8.380 nan 0.000 0.468 306 I N -2.429 118.147 120.570 0.010 0.000 3.002 306 I HA 0.550 4.720 4.170 0.000 0.000 0.310 306 I C -1.395 174.295 176.117 -0.712 0.000 1.087 306 I CA -1.239 59.856 61.300 -0.343 0.000 1.017 306 I CB 2.555 40.108 38.000 -0.745 0.000 1.226 306 I HN -0.220 nan 8.210 nan 0.000 0.443 307 L N 4.450 125.086 121.223 -0.978 0.000 2.372 307 L HA 0.553 4.893 4.340 0.000 0.000 0.274 307 L C -1.278 175.171 176.870 -0.702 0.000 0.988 307 L CA -0.363 53.831 54.840 -1.076 0.000 0.833 307 L CB 1.359 42.540 42.059 -1.465 0.000 1.236 307 L HN 0.950 nan 8.230 nan 0.000 0.410 308 C N 6.833 125.812 119.300 -0.535 0.000 2.319 308 C HA 0.767 5.227 4.460 0.000 0.000 0.335 308 C C -0.126 174.653 174.990 -0.351 0.000 1.274 308 C CA -0.687 58.077 59.018 -0.424 0.000 1.806 308 C CB 0.130 27.663 27.740 -0.345 0.000 2.329 308 C HN 0.791 nan 8.230 nan 0.000 0.524 309 L N 4.630 125.649 121.223 -0.341 0.000 2.350 309 L HA 1.072 5.412 4.340 0.000 0.000 0.260 309 L C -0.508 176.227 176.870 -0.225 0.000 1.015 309 L CA -0.510 54.141 54.840 -0.316 0.000 0.821 309 L CB 1.886 43.656 42.059 -0.483 0.000 1.370 309 L HN 0.718 nan 8.230 nan 0.000 0.416 310 A N 0.606 123.311 122.820 -0.191 0.000 2.414 310 A HA 0.842 5.162 4.320 0.000 0.000 0.306 310 A C -0.437 177.061 177.584 -0.143 0.000 1.054 310 A CA -0.123 51.833 52.037 -0.136 0.000 0.724 310 A CB 1.656 20.588 19.000 -0.113 0.000 1.267 310 A HN 0.907 nan 8.150 nan 0.000 0.418 311 T N -0.707 113.793 114.554 -0.089 0.000 2.829 311 T HA 0.820 5.171 4.350 0.000 0.000 0.280 311 T C -0.174 174.453 174.700 -0.121 0.000 0.999 311 T CA -0.513 61.534 62.100 -0.088 0.000 0.983 311 T CB 1.348 70.224 68.868 0.013 0.000 0.968 311 T HN 0.627 nan 8.240 nan 0.000 0.446 312 S N 1.002 116.588 115.700 -0.189 0.000 2.618 312 S HA 0.481 4.951 4.470 0.000 0.000 0.277 312 S C -1.466 173.066 174.600 -0.113 0.000 1.138 312 S CA -0.881 57.186 58.200 -0.222 0.000 0.844 312 S CB 1.842 64.674 63.200 -0.612 0.000 1.127 312 S HN 0.896 nan 8.310 nan 0.000 0.474 313 D N 2.042 122.445 120.400 0.005 0.000 2.339 313 D HA 0.236 4.876 4.640 0.000 0.000 0.241 313 D C -0.452 175.949 176.300 0.168 0.000 1.183 313 D CA -0.194 53.847 54.000 0.068 0.000 0.859 313 D CB 0.652 41.508 40.800 0.093 0.000 1.067 313 D HN 0.555 nan 8.370 nan 0.000 0.484 314 D N 1.135 121.543 120.400 0.014 0.000 2.593 314 D HA -0.056 4.584 4.640 0.000 0.000 0.241 314 D C 1.188 177.150 176.300 -0.564 0.000 1.257 314 D CA -0.187 53.647 54.000 -0.277 0.000 0.828 314 D CB -0.322 40.373 40.800 -0.176 0.000 1.049 314 D HN 0.298 nan 8.370 nan 0.000 0.490 315 T N -1.719 112.709 114.554 -0.212 0.000 2.977 315 T HA -0.161 4.189 4.350 0.000 0.000 0.271 315 T C 1.752 176.353 174.700 -0.165 0.000 1.105 315 T CA 0.595 62.605 62.100 -0.151 0.000 1.116 315 T CB -1.152 67.700 68.868 -0.026 0.000 0.878 315 T HN 0.326 nan 8.240 nan 0.000 0.509 316 F N 2.935 122.872 119.950 -0.022 0.000 2.333 316 F HA 0.074 4.601 4.527 0.000 0.000 0.300 316 F C 2.003 177.765 175.800 -0.063 0.000 1.083 316 F CA 0.602 58.571 58.000 -0.053 0.000 1.395 316 F CB -0.724 38.223 39.000 -0.089 0.000 1.056 316 F HN 0.217 nan 8.300 nan 0.000 0.529 317 K N -0.155 119.890 120.400 -0.592 0.000 2.515 317 K HA -0.032 4.288 4.320 0.000 0.000 0.196 317 K C 1.346 177.855 176.600 -0.151 0.000 1.038 317 K CA 1.442 57.531 56.287 -0.331 0.000 0.967 317 K CB -0.505 31.721 32.500 -0.455 0.000 0.780 317 K HN 0.276 nan 8.250 nan 0.000 0.483 318 T N 0.485 114.968 114.554 -0.119 0.000 3.014 318 T HA 0.090 4.440 4.350 0.000 0.000 0.250 318 T C -0.030 174.649 174.700 -0.034 0.000 1.060 318 T CA -0.405 61.650 62.100 -0.075 0.000 1.040 318 T CB -0.065 68.760 68.868 -0.072 0.000 0.971 318 T HN 0.250 nan 8.240 nan 0.000 0.497 319 N N 1.602 120.301 118.700 -0.003 0.000 2.283 319 N HA 0.070 4.810 4.740 0.000 0.000 0.236 319 N C 1.158 176.666 175.510 -0.003 0.000 1.252 319 N CA 0.525 53.583 53.050 0.012 0.000 0.856 319 N CB 0.460 38.974 38.487 0.044 0.000 1.099 319 N HN 0.253 nan 8.380 nan 0.000 0.444 320 A N 0.750 123.567 122.820 -0.005 0.000 1.897 320 A HA 0.312 4.632 4.320 0.000 0.000 0.215 320 A C 0.714 178.291 177.584 -0.011 0.000 1.181 320 A CA 1.603 53.633 52.037 -0.012 0.000 0.620 320 A CB -0.231 18.763 19.000 -0.011 0.000 0.821 320 A HN 0.745 nan 8.150 nan 0.000 0.443 321 A N -0.998 121.817 122.820 -0.007 0.000 2.435 321 A HA 0.606 4.926 4.320 0.000 0.000 0.304 321 A C 0.938 178.516 177.584 -0.010 0.000 1.064 321 A CA -0.215 51.815 52.037 -0.011 0.000 0.727 321 A CB 0.655 19.648 19.000 -0.012 0.000 1.284 321 A HN 0.531 nan 8.150 nan 0.000 0.415 322 I N 1.085 121.644 120.570 -0.018 0.000 2.194 322 I HA -0.186 3.984 4.170 0.000 0.000 0.246 322 I C 1.328 177.424 176.117 -0.036 0.000 1.093 322 I CA 2.783 64.065 61.300 -0.029 0.000 1.355 322 I CB -0.532 37.443 38.000 -0.041 0.000 1.046 322 I HN 0.826 nan 8.210 nan 0.000 0.413 323 D N 0.889 121.272 120.400 -0.028 0.000 2.371 323 D HA -0.169 4.471 4.640 0.000 0.000 0.234 323 D C 0.966 177.254 176.300 -0.021 0.000 1.049 323 D CA -0.136 53.847 54.000 -0.027 0.000 0.907 323 D CB -0.397 40.390 40.800 -0.021 0.000 0.891 323 D HN 0.559 nan 8.370 nan 0.000 0.531 324 Q N 0.951 120.742 119.800 -0.016 0.000 2.392 324 Q HA 0.057 4.397 4.340 0.000 0.000 0.262 324 Q C -0.053 175.942 176.000 -0.009 0.000 1.003 324 Q CA 0.004 55.803 55.803 -0.007 0.000 0.888 324 Q CB 0.844 29.583 28.738 0.002 0.000 1.260 324 Q HN 0.006 nan 8.270 nan 0.000 0.435 325 T N 2.615 117.167 114.554 -0.004 0.000 2.663 325 T HA 0.204 4.554 4.350 0.000 0.000 0.325 325 T C 0.082 174.784 174.700 0.002 0.000 1.059 325 T CA 0.244 62.342 62.100 -0.003 0.000 1.039 325 T CB 0.224 69.093 68.868 0.002 0.000 0.996 325 T HN 0.456 nan 8.240 nan 0.000 0.539 326 I N 1.320 121.891 120.570 0.002 0.000 2.571 326 I HA 0.247 4.417 4.170 0.000 0.000 0.286 326 I C -0.634 175.496 176.117 0.020 0.000 1.134 326 I CA -0.552 60.756 61.300 0.013 0.000 1.052 326 I CB 2.073 40.063 38.000 -0.016 0.000 1.237 326 I HN 0.514 nan 8.210 nan 0.000 0.435 327 E N 6.986 127.206 120.200 0.034 0.000 2.751 327 E HA 0.386 4.736 4.350 0.000 0.000 0.219 327 E C -1.608 175.021 176.600 0.048 0.000 1.060 327 E CA -0.452 55.968 56.400 0.034 0.000 0.893 327 E CB 0.398 30.115 29.700 0.028 0.000 1.300 327 E HN 0.308 nan 8.360 nan 0.000 0.433 328 L N 3.136 124.393 121.223 0.056 0.000 2.292 328 L HA 0.378 4.718 4.340 0.000 0.000 0.284 328 L C 0.413 177.320 176.870 0.061 0.000 1.065 328 L CA -0.336 54.549 54.840 0.075 0.000 0.806 328 L CB 0.775 42.895 42.059 0.102 0.000 1.175 328 L HN 0.395 nan 8.230 nan 0.000 0.431 329 N N 1.385 120.120 118.700 0.058 0.000 2.371 329 N HA 0.260 5.000 4.740 0.000 0.000 0.243 329 N C -0.063 175.475 175.510 0.046 0.000 1.287 329 N CA -0.191 52.886 53.050 0.046 0.000 0.911 329 N CB 0.588 39.099 38.487 0.040 0.000 1.142 329 N HN 0.704 nan 8.380 nan 0.000 0.451 330 A N 0.505 123.347 122.820 0.037 0.000 2.371 330 A HA 0.330 4.650 4.320 0.000 0.000 0.257 330 A C 0.505 178.102 177.584 0.021 0.000 1.089 330 A CA -0.280 51.777 52.037 0.034 0.000 0.794 330 A CB 0.159 19.175 19.000 0.028 0.000 1.029 330 A HN 0.570 nan 8.150 nan 0.000 0.488 331 S N 0.191 115.900 115.700 0.014 0.000 2.624 331 S HA 0.568 5.038 4.470 0.000 0.000 0.263 331 S C 0.304 174.885 174.600 -0.032 0.000 1.287 331 S CA -0.316 57.875 58.200 -0.015 0.000 0.990 331 S CB 0.719 63.908 63.200 -0.019 0.000 0.950 331 S HN 0.812 nan 8.310 nan 0.000 0.561 332 S N 0.329 115.996 115.700 -0.056 0.000 2.564 332 S HA 0.674 5.144 4.470 0.000 0.000 0.274 332 S C -1.041 173.433 174.600 -0.209 0.000 1.124 332 S CA -0.685 57.422 58.200 -0.154 0.000 0.869 332 S CB 1.092 64.245 63.200 -0.078 0.000 1.105 332 S HN 0.551 nan 8.310 nan 0.000 0.472 333 I N 1.833 122.141 120.570 -0.437 0.000 2.619 333 I HA 0.536 4.706 4.170 0.000 0.000 0.292 333 I C -1.736 174.057 176.117 -0.540 0.000 1.100 333 I CA -0.681 60.411 61.300 -0.347 0.000 1.043 333 I CB 1.887 39.702 38.000 -0.309 0.000 1.239 333 I HN 0.607 nan 8.210 nan 0.000 0.420 334 Y N 5.023 125.138 120.300 -0.308 0.000 2.581 334 Y HA 0.647 5.197 4.550 0.000 0.000 0.345 334 Y C -0.443 175.240 175.900 -0.362 0.000 1.036 334 Y CA -0.966 56.964 58.100 -0.283 0.000 1.042 334 Y CB 1.858 40.150 38.460 -0.279 0.000 1.289 334 Y HN 0.239 nan 8.280 nan 0.000 0.471 335 I N 3.704 124.169 120.570 -0.175 0.000 2.436 335 I HA 0.354 4.524 4.170 0.000 0.000 0.289 335 I C -1.011 174.859 176.117 -0.412 0.000 1.010 335 I CA -0.754 60.271 61.300 -0.458 0.000 1.098 335 I CB 1.569 39.126 38.000 -0.737 0.000 1.266 335 I HN 0.389 nan 8.210 nan 0.000 0.434 336 I N 6.366 126.657 120.570 -0.466 0.000 2.287 336 I HA 0.239 4.409 4.170 0.000 0.000 0.290 336 I C -0.349 175.618 176.117 -0.251 0.000 1.069 336 I CA -0.203 60.945 61.300 -0.254 0.000 1.237 336 I CB 0.013 37.834 38.000 -0.297 0.000 1.418 336 I HN 0.325 nan 8.210 nan 0.000 0.481 337 F N 4.897 124.845 119.950 -0.003 0.000 2.438 337 F HA 0.184 4.712 4.527 0.001 0.000 0.356 337 F C 0.849 176.711 175.800 0.103 0.000 1.099 337 F CA 0.172 58.185 58.000 0.023 0.000 1.185 337 F CB 0.264 39.275 39.000 0.019 0.000 1.115 337 F HN 0.490 nan 8.300 nan 0.000 0.526 338 D N 2.419 122.996 120.400 0.295 0.000 2.760 338 D HA -0.290 4.350 4.640 0.000 0.000 0.244 338 D C 0.522 176.962 176.300 0.234 0.000 1.123 338 D CA 0.800 54.927 54.000 0.211 0.000 0.719 338 D CB -1.565 39.341 40.800 0.177 0.000 1.045 338 D HN 0.796 nan 8.370 nan 0.000 0.426 339 Y N -0.146 120.196 120.300 0.070 0.000 2.571 339 Y HA 0.091 4.641 4.550 0.000 0.000 0.294 339 Y C 0.973 177.017 175.900 0.241 0.000 1.141 339 Y CA 0.640 58.843 58.100 0.171 0.000 1.308 339 Y CB 0.161 38.648 38.460 0.045 0.000 1.002 339 Y HN 0.296 nan 8.280 nan 0.000 0.551 340 E N 0.000 120.027 120.200 -0.289 0.000 2.725 340 E HA 0.000 4.350 4.350 0.000 0.000 0.291 340 E CA 0.000 56.236 56.400 -0.273 0.000 0.976 340 E CB 0.000 29.331 29.700 -0.615 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440