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 1rkx_1_B DATA FIRST_RESID 2 DATA SEQUENCE INNSFWQGKR VFVTGHTGFK GGWLSLWLQT MGATVKGYSL TAPTVPSLFE DATA SEQUENCE TARVADGMQS EIGDIRDQNK LLESIREFQP EIVFHMAAQP LVRLSYSEPV DATA SEQUENCE ETYSTNVMGT VYLLEAIRHV GGVKAVVNIT SDKCYDNKEW IWGYRENEAM DATA SEQUENCE GGYDPYSNSK GCAELVTSSY RNSFFNPANY GQHGTAVATV RAGNVIGGGD DATA SEQUENCE WALDRIVPDI LRAFEQSQPV IIRNPHAIRP WQHVLEPLSG YLLLAQKLYT DATA SEQUENCE DGAEYAEGWN FGPNDADATP VKNIVEQMVK YWGEGASWQX XXXXXXXXXH DATA SEQUENCE YLKLDCSKAK MQLGWHPRWN LNTTLEYIVG WHKNWLSGTD MHEYSITEIN DATA SEQUENCE NYMNTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.224 176.117 0.178 0.000 1.063 2 I CA 0.000 61.380 61.300 0.133 0.000 1.566 2 I CB 0.000 38.086 38.000 0.143 0.000 1.214 3 N N 3.907 122.718 118.700 0.186 0.000 2.415 3 N HA 0.153 -5.940 4.740 -18.055 0.000 0.250 3 N C 1.167 176.874 175.510 0.328 0.000 1.127 3 N CA -0.074 53.090 53.050 0.190 0.000 0.945 3 N CB 0.489 39.045 38.487 0.116 0.000 1.196 3 N HN 0.476 nan 8.380 nan 0.000 0.499 4 N N 1.248 120.111 118.700 0.271 0.000 2.149 4 N HA -0.201 -6.295 4.740 -18.055 0.000 0.188 4 N C 1.340 176.995 175.510 0.241 0.000 1.019 4 N CA 1.641 54.862 53.050 0.285 0.000 0.857 4 N CB 0.135 38.739 38.487 0.195 0.000 0.997 4 N HN 0.512 nan 8.380 nan 0.000 0.426 5 S N -1.234 114.565 115.700 0.165 0.000 2.428 5 S HA -0.097 -6.460 4.470 -18.055 0.000 0.230 5 S C 1.898 176.523 174.600 0.042 0.000 1.014 5 S CA 0.319 58.576 58.200 0.095 0.000 0.957 5 S CB -0.758 62.484 63.200 0.069 0.000 0.784 5 S HN 0.435 nan 8.310 nan 0.000 0.499 6 F N 1.392 121.281 119.950 -0.102 0.000 2.146 6 F HA 0.089 -6.216 4.527 -18.054 0.000 0.298 6 F C 1.656 177.195 175.800 -0.436 0.000 1.096 6 F CA 0.960 58.761 58.000 -0.332 0.000 1.275 6 F CB -0.505 38.189 39.000 -0.511 0.000 1.008 6 F HN 0.182 nan 8.300 nan 0.000 0.480 7 W N 0.680 121.941 121.300 -0.065 0.000 2.519 7 W HA -0.003 -6.178 4.660 -18.059 0.000 0.266 7 W C 0.990 177.419 176.519 -0.150 0.000 1.253 7 W CA 0.153 57.414 57.345 -0.140 0.000 1.274 7 W CB -0.762 28.728 29.460 0.050 0.000 1.114 7 W HN -0.066 nan 8.180 nan 0.000 0.596 8 Q N 0.932 120.760 119.800 0.047 0.000 2.262 8 Q HA 0.235 -6.258 4.340 -18.055 0.000 0.298 8 Q C 1.328 177.300 176.000 -0.046 0.000 1.083 8 Q CA 1.679 57.499 55.803 0.028 0.000 0.962 8 Q CB 0.467 29.216 28.738 0.018 0.000 1.104 8 Q HN 0.363 nan 8.270 nan 0.000 0.376 9 G N 3.281 112.084 108.800 0.006 0.000 2.245 9 G HA2 -0.272 -7.145 3.960 -18.055 0.000 0.264 9 G HA3 -0.272 -7.145 3.960 -18.055 0.000 0.264 9 G C -0.170 174.710 174.900 -0.033 0.000 0.985 9 G CA 0.308 45.400 45.100 -0.014 0.000 0.625 9 G HN 0.560 nan 8.290 nan 0.000 0.536 10 K N 1.017 121.376 120.400 -0.067 0.000 2.448 10 K HA 0.220 -6.293 4.320 -18.055 0.000 0.278 10 K C 0.801 177.458 176.600 0.096 0.000 1.009 10 K CA -0.058 56.182 56.287 -0.078 0.000 0.995 10 K CB 0.421 32.802 32.500 -0.198 0.000 0.917 10 K HN 0.419 nan 8.250 nan 0.000 0.481 11 R N 1.940 122.485 120.500 0.074 0.000 2.205 11 R HA 0.226 -6.267 4.340 -18.055 0.000 0.342 11 R C -0.446 176.086 176.300 0.387 0.000 1.058 11 R CA -0.438 55.745 56.100 0.139 0.000 0.904 11 R CB 0.491 30.623 30.300 -0.280 0.000 1.089 11 R HN 0.180 nan 8.270 nan 0.000 0.471 12 V N 4.844 125.107 119.914 0.582 0.000 2.417 12 V HA 0.321 -6.393 4.120 -18.055 0.000 0.291 12 V C -0.534 175.887 176.094 0.546 0.000 1.024 12 V CA -0.822 61.816 62.300 0.563 0.000 0.861 12 V CB 1.370 33.493 31.823 0.501 0.000 0.985 12 V HN 0.510 nan 8.190 nan 0.000 0.436 13 F N 5.260 125.420 119.950 0.348 0.000 2.415 13 F HA 0.716 -5.592 4.527 -18.058 0.000 0.348 13 F C -0.308 175.596 175.800 0.174 0.000 1.119 13 F CA -0.456 57.627 58.000 0.138 0.000 1.069 13 F CB 1.488 40.596 39.000 0.180 0.000 1.124 13 F HN 0.264 nan 8.300 nan 0.000 0.472 14 V N 5.043 124.764 119.914 -0.322 0.000 2.409 14 V HA 0.302 -6.412 4.120 -18.055 0.000 0.290 14 V C -0.171 175.799 176.094 -0.206 0.000 1.017 14 V CA -0.757 61.486 62.300 -0.095 0.000 0.841 14 V CB 1.614 33.427 31.823 -0.016 0.000 1.003 14 V HN 0.854 nan 8.190 nan 0.000 0.426 15 T N 0.715 115.288 114.554 0.033 0.000 2.909 15 T HA 0.570 -5.914 4.350 -18.055 0.000 0.289 15 T C 1.060 175.847 174.700 0.145 0.000 1.005 15 T CA 0.418 62.608 62.100 0.151 0.000 1.084 15 T CB 1.418 70.524 68.868 0.395 0.000 0.975 15 T HN 1.935 nan 8.240 nan 0.000 0.509 16 G N 2.279 111.171 108.800 0.154 0.000 2.160 16 G HA2 -0.290 -7.163 3.960 -18.055 0.000 0.244 16 G HA3 -0.290 -7.163 3.960 -18.055 0.000 0.244 16 G C 0.633 175.558 174.900 0.041 0.000 1.022 16 G CA 0.565 45.703 45.100 0.063 0.000 0.741 16 G HN 1.306 nan 8.290 nan 0.000 0.508 17 H N -0.186 118.839 119.070 -0.075 0.000 2.521 17 H HA -0.027 -6.305 4.556 -18.057 0.000 0.286 17 H C 1.963 177.257 175.328 -0.056 0.000 1.034 17 H CA 1.808 57.827 56.048 -0.049 0.000 1.278 17 H CB -0.764 28.973 29.762 -0.042 0.000 1.386 17 H HN 0.660 nan 8.280 nan 0.000 0.567 18 T N -2.579 111.526 114.554 -0.749 0.000 3.129 18 T HA 0.306 -6.177 4.350 -18.055 0.000 0.251 18 T C 1.139 175.661 174.700 -0.296 0.000 1.117 18 T CA 0.005 61.582 62.100 -0.872 0.000 1.034 18 T CB -0.082 68.066 68.868 -1.200 0.000 0.968 18 T HN 0.432 nan 8.240 nan 0.000 0.526 19 G N -0.015 108.712 108.800 -0.122 0.000 2.568 19 G HA2 0.477 -6.397 3.960 -18.055 0.000 0.293 19 G HA3 0.477 -6.397 3.960 -18.055 0.000 0.293 19 G C 0.101 175.083 174.900 0.137 0.000 1.347 19 G CA -0.822 44.293 45.100 0.025 0.000 1.039 19 G HN 0.067 nan 8.290 nan 0.000 0.523 20 F N 0.316 120.284 119.950 0.030 0.000 2.031 20 F HA -0.004 -6.313 4.527 -18.059 0.000 0.295 20 F C 2.654 178.544 175.800 0.151 0.000 1.133 20 F CA 1.994 60.035 58.000 0.068 0.000 1.188 20 F CB -0.222 38.794 39.000 0.026 0.000 0.974 20 F HN 0.380 nan 8.300 nan 0.000 0.473 21 K N -0.186 120.147 120.400 -0.113 0.000 2.097 21 K HA -0.048 -6.561 4.320 -18.055 0.000 0.205 21 K C 2.355 178.920 176.600 -0.058 0.000 1.050 21 K CA 1.117 57.278 56.287 -0.210 0.000 0.938 21 K CB -0.940 31.526 32.500 -0.057 0.000 0.718 21 K HN 0.471 nan 8.250 nan 0.000 0.442 22 G N 0.905 109.707 108.800 0.004 0.000 2.422 22 G HA2 -0.219 -7.093 3.960 -18.055 0.000 0.218 22 G HA3 -0.219 -7.093 3.960 -18.055 0.000 0.218 22 G C 1.539 176.460 174.900 0.035 0.000 1.146 22 G CA 0.983 46.097 45.100 0.023 0.000 0.769 22 G HN 0.414 nan 8.290 nan 0.000 0.547 23 G N -0.044 108.772 108.800 0.026 0.000 2.404 23 G HA2 -0.185 -7.059 3.960 -18.055 0.000 0.215 23 G HA3 -0.185 -7.059 3.960 -18.055 0.000 0.215 23 G C 1.579 176.432 174.900 -0.077 0.000 1.174 23 G CA 0.729 45.830 45.100 0.001 0.000 0.780 23 G HN 0.485 nan 8.290 nan 0.000 0.537 24 W N 0.074 121.296 121.300 -0.131 0.000 2.358 24 W HA 0.042 -6.131 4.660 -18.055 0.000 0.303 24 W C 2.427 178.904 176.519 -0.071 0.000 1.208 24 W CA 0.520 57.777 57.345 -0.147 0.000 1.274 24 W CB -0.393 28.885 29.460 -0.305 0.000 1.138 24 W HN 0.199 nan 8.180 nan 0.000 0.515 25 L N 0.060 121.344 121.223 0.101 0.000 2.046 25 L HA -0.186 -6.679 4.340 -18.055 0.000 0.208 25 L C 2.326 179.164 176.870 -0.052 0.000 1.077 25 L CA 2.146 56.960 54.840 -0.042 0.000 0.747 25 L CB -1.154 40.770 42.059 -0.225 0.000 0.896 25 L HN -0.228 nan 8.230 nan 0.000 0.432 26 S N -0.444 115.248 115.700 -0.013 0.000 2.368 26 S HA -0.150 -6.513 4.470 -18.055 0.000 0.225 26 S C 1.943 176.567 174.600 0.039 0.000 1.030 26 S CA 1.641 59.849 58.200 0.013 0.000 0.999 26 S CB -0.468 62.781 63.200 0.083 0.000 0.844 26 S HN 0.440 nan 8.310 nan 0.000 0.459 27 L N -0.152 121.095 121.223 0.039 0.000 2.046 27 L HA -0.139 -6.632 4.340 -18.055 0.000 0.208 27 L C 2.475 179.401 176.870 0.093 0.000 1.077 27 L CA 1.211 56.066 54.840 0.024 0.000 0.747 27 L CB -0.426 41.582 42.059 -0.084 0.000 0.896 27 L HN 0.460 nan 8.230 nan 0.000 0.432 28 W N 0.942 122.189 121.300 -0.089 0.000 2.355 28 W HA -0.182 -6.356 4.660 -18.056 0.000 0.309 28 W C 2.302 178.717 176.519 -0.174 0.000 1.206 28 W CA 1.366 58.634 57.345 -0.127 0.000 1.284 28 W CB -0.637 28.708 29.460 -0.191 0.000 1.145 28 W HN 0.065 nan 8.180 nan 0.000 0.502 29 L N 0.274 121.507 121.223 0.016 0.000 2.042 29 L HA -0.292 -6.785 4.340 -18.055 0.000 0.210 29 L C 2.682 179.578 176.870 0.044 0.000 1.076 29 L CA 1.726 56.498 54.840 -0.114 0.000 0.749 29 L CB -1.002 40.969 42.059 -0.147 0.000 0.893 29 L HN 0.022 nan 8.230 nan 0.000 0.432 30 Q N -0.542 119.301 119.800 0.071 0.000 2.061 30 Q HA -0.220 -6.714 4.340 -18.055 0.000 0.204 30 Q C 2.263 178.324 176.000 0.100 0.000 0.984 30 Q CA 2.260 58.118 55.803 0.090 0.000 0.846 30 Q CB -0.417 28.375 28.738 0.090 0.000 0.902 30 Q HN 0.654 nan 8.270 nan 0.000 0.421 31 T N -1.258 113.357 114.554 0.102 0.000 2.881 31 T HA -0.104 -6.587 4.350 -18.055 0.000 0.270 31 T C 1.608 176.384 174.700 0.126 0.000 1.068 31 T CA 1.027 63.184 62.100 0.095 0.000 1.131 31 T CB -0.109 68.797 68.868 0.063 0.000 0.871 31 T HN 0.157 nan 8.240 nan 0.000 0.479 32 M N 0.670 120.365 119.600 0.158 0.000 2.494 32 M HA 0.324 -6.030 4.480 -18.055 0.000 0.232 32 M C 1.686 178.093 176.300 0.179 0.000 1.137 32 M CA 0.516 55.927 55.300 0.186 0.000 1.012 32 M CB 0.139 32.864 32.600 0.207 0.000 1.567 32 M HN 0.598 nan 8.290 nan 0.000 0.486 33 G N 1.003 109.887 108.800 0.140 0.000 2.143 33 G HA2 -0.209 -7.082 3.960 -18.055 0.000 0.249 33 G HA3 -0.209 -7.082 3.960 -18.055 0.000 0.249 33 G C 0.164 175.143 174.900 0.132 0.000 0.981 33 G CA 0.107 45.280 45.100 0.121 0.000 0.665 33 G HN 0.671 nan 8.290 nan 0.000 0.528 34 A N -0.286 122.634 122.820 0.167 0.000 2.332 34 A HA 0.713 -5.800 4.320 -18.055 0.000 0.258 34 A C 0.696 178.384 177.584 0.172 0.000 1.087 34 A CA 0.874 53.027 52.037 0.194 0.000 0.802 34 A CB 0.517 19.679 19.000 0.270 0.000 1.042 34 A HN 0.748 nan 8.150 nan 0.000 0.489 35 T N 1.960 116.635 114.554 0.202 0.000 2.811 35 T HA 0.463 -6.020 4.350 -18.055 0.000 0.309 35 T C -0.265 174.645 174.700 0.351 0.000 1.005 35 T CA -0.120 62.125 62.100 0.242 0.000 0.955 35 T CB -0.032 68.976 68.868 0.232 0.000 0.970 35 T HN 0.412 nan 8.240 nan 0.000 0.496 36 V N 4.059 124.102 119.914 0.214 0.000 2.547 36 V HA 0.585 -6.129 4.120 -18.055 0.000 0.299 36 V C 0.115 176.128 176.094 -0.135 0.000 1.040 36 V CA -0.969 61.393 62.300 0.103 0.000 0.913 36 V CB 1.861 33.716 31.823 0.054 0.000 0.992 36 V HN 0.669 nan 8.190 nan 0.000 0.449 37 K N 2.188 122.320 120.400 -0.446 0.000 2.397 37 K HA 0.727 -5.786 4.320 -18.055 0.000 0.253 37 K C -0.273 175.891 176.600 -0.726 0.000 0.932 37 K CA -0.389 55.490 56.287 -0.678 0.000 0.795 37 K CB 2.026 33.772 32.500 -1.257 0.000 1.159 37 K HN 0.936 nan 8.250 nan 0.000 0.424 38 G N 2.130 110.449 108.800 -0.801 0.000 2.453 38 G HA2 0.433 -6.440 3.960 -18.055 0.000 0.323 38 G HA3 0.433 -6.440 3.960 -18.055 0.000 0.323 38 G C -2.118 172.252 174.900 -0.884 0.000 1.198 38 G CA -0.483 43.894 45.100 -1.205 0.000 0.959 38 G HN 0.581 nan 8.290 nan 0.000 0.482 39 Y N 1.245 121.182 120.300 -0.606 0.000 2.315 39 Y HA 0.577 -5.706 4.550 -18.056 0.000 0.324 39 Y C -0.296 175.648 175.900 0.074 0.000 1.062 39 Y CA -0.448 57.555 58.100 -0.162 0.000 1.159 39 Y CB 1.478 39.878 38.460 -0.100 0.000 1.145 39 Y HN 0.673 nan 8.280 nan 0.000 0.442 40 S N 4.207 119.876 115.700 -0.053 0.000 2.643 40 S HA 0.582 -5.781 4.470 -18.055 0.000 0.270 40 S C -1.194 173.272 174.600 -0.223 0.000 1.166 40 S CA -0.987 57.162 58.200 -0.085 0.000 0.815 40 S CB 1.314 64.421 63.200 -0.154 0.000 1.139 40 S HN 0.599 nan 8.310 nan 0.000 0.472 41 L N 1.189 122.310 121.223 -0.169 0.000 2.469 41 L HA 0.429 -6.065 4.340 -18.055 0.000 0.253 41 L C 0.664 177.405 176.870 -0.215 0.000 1.143 41 L CA -0.615 54.130 54.840 -0.157 0.000 0.804 41 L CB 0.362 42.368 42.059 -0.088 0.000 1.214 41 L HN 0.600 nan 8.230 nan 0.000 0.476 42 T N 1.185 115.636 114.554 -0.173 0.000 2.937 42 T HA 0.126 -6.357 4.350 -18.055 0.000 0.316 42 T C 0.362 174.932 174.700 -0.216 0.000 1.079 42 T CA -0.388 61.596 62.100 -0.193 0.000 1.131 42 T CB 0.622 69.430 68.868 -0.100 0.000 1.000 42 T HN 0.659 nan 8.240 nan 0.000 0.549 43 A N 5.601 128.251 122.820 -0.282 0.000 2.608 43 A HA 0.103 -6.410 4.320 -18.055 0.000 0.239 43 A C -0.120 177.408 177.584 -0.092 0.000 1.018 43 A CA -0.794 51.118 52.037 -0.208 0.000 0.766 43 A CB -0.139 18.814 19.000 -0.079 0.000 0.928 43 A HN 0.707 nan 8.150 nan 0.000 0.512 44 P HA -0.044 nan 4.420 nan 0.000 0.225 44 P C 0.514 177.812 177.300 -0.002 0.000 1.148 44 P CA 1.831 64.915 63.100 -0.027 0.000 0.779 44 P CB -0.159 31.532 31.700 -0.014 0.000 0.780 45 T N -3.681 110.881 114.554 0.013 0.000 2.841 45 T HA 0.580 -5.903 4.350 -18.055 0.000 0.296 45 T C -1.079 173.604 174.700 -0.028 0.000 1.166 45 T CA -0.791 61.318 62.100 0.015 0.000 1.007 45 T CB 2.153 71.067 68.868 0.077 0.000 1.253 45 T HN -0.233 nan 8.240 nan 0.000 0.511 46 V N 2.259 122.123 119.914 -0.083 0.000 2.567 46 V HA 0.488 -6.225 4.120 -18.055 0.000 0.298 46 V C -2.285 173.636 176.094 -0.288 0.000 1.047 46 V CA -1.326 60.879 62.300 -0.158 0.000 0.880 46 V CB 1.125 32.897 31.823 -0.084 0.000 1.009 46 V HN 0.950 nan 8.190 nan 0.000 0.429 47 P HA 0.521 nan 4.420 nan 0.000 0.275 47 P C -0.551 176.383 177.300 -0.609 0.000 1.270 47 P CA -0.276 62.351 63.100 -0.788 0.000 0.791 47 P CB 0.482 31.291 31.700 -1.484 0.000 1.089 48 S N -1.362 114.147 115.700 -0.318 0.000 2.550 48 S HA 0.279 -6.085 4.470 -18.055 0.000 0.270 48 S C 0.252 175.056 174.600 0.339 0.000 1.145 48 S CA -0.738 57.559 58.200 0.162 0.000 0.852 48 S CB 0.963 64.251 63.200 0.146 0.000 1.119 48 S HN 0.284 nan 8.310 nan 0.000 0.465 49 L N 1.626 123.115 121.223 0.443 0.000 2.083 49 L HA 0.155 -6.339 4.340 -18.055 0.000 0.209 49 L C 1.943 178.932 176.870 0.199 0.000 1.083 49 L CA 1.874 56.898 54.840 0.305 0.000 0.752 49 L CB -1.048 41.078 42.059 0.113 0.000 0.899 49 L HN 0.841 nan 8.230 nan 0.000 0.433 50 F N 0.615 120.590 119.950 0.043 0.000 2.063 50 F HA -0.277 -6.583 4.527 -18.055 0.000 0.298 50 F C 2.385 178.195 175.800 0.017 0.000 1.109 50 F CA 2.299 60.294 58.000 -0.009 0.000 1.212 50 F CB -0.196 38.770 39.000 -0.057 0.000 0.973 50 F HN 0.211 nan 8.300 nan 0.000 0.480 51 E N -0.484 119.747 120.200 0.052 0.000 2.060 51 E HA -0.104 -6.587 4.350 -18.055 0.000 0.189 51 E C 2.374 178.973 176.600 -0.002 0.000 0.974 51 E CA 1.779 58.151 56.400 -0.048 0.000 0.808 51 E CB -1.153 28.568 29.700 0.036 0.000 0.768 51 E HN 0.555 nan 8.360 nan 0.000 0.453 52 T N -0.307 114.308 114.554 0.101 0.000 2.788 52 T HA -0.029 -6.512 4.350 -18.055 0.000 0.268 52 T C 1.813 176.606 174.700 0.155 0.000 1.044 52 T CA 1.378 63.585 62.100 0.179 0.000 1.139 52 T CB -0.134 68.933 68.868 0.333 0.000 0.867 52 T HN 0.099 nan 8.240 nan 0.000 0.454 53 A N 0.827 123.728 122.820 0.135 0.000 2.379 53 A HA 0.415 -6.098 4.320 -18.055 0.000 0.236 53 A C 0.864 178.512 177.584 0.107 0.000 1.272 53 A CA -0.430 51.674 52.037 0.112 0.000 0.886 53 A CB -0.564 18.450 19.000 0.023 0.000 0.962 53 A HN 0.512 nan 8.150 nan 0.000 0.504 54 R N -1.090 119.394 120.500 -0.026 0.000 3.225 54 R HA -0.166 -6.659 4.340 -18.055 0.000 0.245 54 R C 0.680 176.896 176.300 -0.140 0.000 0.928 54 R CA 0.431 56.442 56.100 -0.149 0.000 0.632 54 R CB -2.299 27.889 30.300 -0.186 0.000 1.038 54 R HN 0.329 nan 8.270 nan 0.000 0.461 55 V N -0.108 119.660 119.914 -0.243 0.000 2.392 55 V HA -0.328 -7.041 4.120 -18.055 0.000 0.249 55 V C 2.617 178.635 176.094 -0.127 0.000 1.059 55 V CA 2.387 64.603 62.300 -0.139 0.000 1.051 55 V CB -0.457 31.335 31.823 -0.052 0.000 0.658 55 V HN 0.742 nan 8.190 nan 0.000 0.455 56 A N -0.088 122.515 122.820 -0.361 0.000 1.969 56 A HA -0.242 -6.755 4.320 -18.055 0.000 0.218 56 A C 1.880 179.424 177.584 -0.066 0.000 1.169 56 A CA 1.879 53.843 52.037 -0.122 0.000 0.635 56 A CB -0.660 18.238 19.000 -0.168 0.000 0.810 56 A HN 0.540 nan 8.150 nan 0.000 0.445 57 D N 0.047 120.371 120.400 -0.127 0.000 2.157 57 D HA -0.142 -6.335 4.640 -18.055 0.000 0.191 57 D C 1.710 177.983 176.300 -0.045 0.000 1.004 57 D CA 1.837 55.772 54.000 -0.107 0.000 0.854 57 D CB -0.482 40.195 40.800 -0.205 0.000 0.936 57 D HN 0.451 nan 8.370 nan 0.000 0.446 58 G N -0.694 108.102 108.800 -0.006 0.000 3.448 58 G HA2 0.389 -6.485 3.960 -18.055 0.000 0.261 58 G HA3 0.389 -6.485 3.960 -18.055 0.000 0.261 58 G C 0.308 175.238 174.900 0.050 0.000 1.173 58 G CA -0.101 45.021 45.100 0.036 0.000 0.835 58 G HN 0.288 nan 8.290 nan 0.000 0.534 59 M N -2.901 116.722 119.600 0.039 0.000 2.924 59 M HA 0.529 -5.824 4.480 -18.055 0.000 0.271 59 M C -1.544 174.768 176.300 0.020 0.000 1.280 59 M CA -1.032 54.289 55.300 0.035 0.000 0.813 59 M CB 1.466 34.084 32.600 0.030 0.000 1.658 59 M HN -0.164 nan 8.290 nan 0.000 0.467 60 Q N 1.621 121.406 119.800 -0.026 0.000 2.331 60 Q HA 0.436 -6.057 4.340 -18.055 0.000 0.257 60 Q C -1.409 174.534 176.000 -0.096 0.000 0.957 60 Q CA -0.219 55.562 55.803 -0.037 0.000 0.923 60 Q CB 1.394 30.101 28.738 -0.052 0.000 1.212 60 Q HN 0.703 nan 8.270 nan 0.000 0.443 61 S N 3.978 119.681 115.700 0.004 0.000 2.498 61 S HA 0.253 -6.111 4.470 -18.055 0.000 0.324 61 S C -1.044 173.592 174.600 0.060 0.000 1.071 61 S CA -0.576 57.662 58.200 0.064 0.000 1.113 61 S CB 0.985 64.409 63.200 0.374 0.000 0.976 61 S HN 0.749 nan 8.310 nan 0.000 0.462 62 E N 4.970 125.155 120.200 -0.024 0.000 2.171 62 E HA 0.396 -6.087 4.350 -18.055 0.000 0.271 62 E C -0.886 175.660 176.600 -0.089 0.000 0.916 62 E CA -0.807 55.589 56.400 -0.008 0.000 0.774 62 E CB 0.734 30.469 29.700 0.058 0.000 1.128 62 E HN 0.500 nan 8.360 nan 0.000 0.403 63 I N 3.707 124.207 120.570 -0.116 0.000 2.304 63 I HA 0.506 -6.158 4.170 -18.055 0.000 0.291 63 I C 0.521 176.440 176.117 -0.329 0.000 1.018 63 I CA -0.040 61.138 61.300 -0.204 0.000 1.260 63 I CB 0.492 38.424 38.000 -0.114 0.000 1.390 63 I HN 0.647 nan 8.210 nan 0.000 0.475 64 G N 5.198 113.640 108.800 -0.596 0.000 2.646 64 G HA2 0.261 -6.612 3.960 -18.055 0.000 0.291 64 G HA3 0.261 -6.612 3.960 -18.055 0.000 0.291 64 G C -1.884 172.773 174.900 -0.405 0.000 1.445 64 G CA -0.489 44.257 45.100 -0.590 0.000 0.814 64 G HN 0.408 nan 8.290 nan 0.000 0.495 65 D N 0.476 120.873 120.400 -0.005 0.000 2.198 65 D HA 0.220 -5.974 4.640 -18.055 0.000 0.245 65 D C 1.871 178.411 176.300 0.400 0.000 1.079 65 D CA -0.637 53.455 54.000 0.153 0.000 0.854 65 D CB 1.579 42.448 40.800 0.115 0.000 1.148 65 D HN 0.390 nan 8.370 nan 0.000 0.456 66 I N 0.995 121.821 120.570 0.426 0.000 3.176 66 I HA -0.030 -6.693 4.170 -18.055 0.000 0.275 66 I C 1.483 177.823 176.117 0.372 0.000 1.298 66 I CA 0.383 61.936 61.300 0.422 0.000 1.445 66 I CB 0.001 38.223 38.000 0.370 0.000 1.075 66 I HN 0.084 nan 8.210 nan 0.000 0.482 67 R N 0.891 121.584 120.500 0.322 0.000 2.310 67 R HA 0.056 -6.437 4.340 -18.055 0.000 0.202 67 R C 0.285 176.719 176.300 0.223 0.000 0.933 67 R CA 0.143 56.470 56.100 0.378 0.000 1.054 67 R CB -0.141 30.314 30.300 0.259 0.000 0.985 67 R HN 0.315 nan 8.270 nan 0.000 0.489 68 D N 1.264 121.748 120.400 0.139 0.000 2.494 68 D HA -0.022 -6.216 4.640 -18.055 0.000 0.217 68 D C 0.782 177.008 176.300 -0.123 0.000 1.153 68 D CA 0.026 54.036 54.000 0.017 0.000 0.954 68 D CB 0.847 41.709 40.800 0.104 0.000 1.034 68 D HN 0.093 nan 8.370 nan 0.000 0.518 69 Q N 3.158 122.677 119.800 -0.467 0.000 2.096 69 Q HA -0.274 -6.767 4.340 -18.055 0.000 0.208 69 Q C 0.837 176.679 176.000 -0.265 0.000 0.993 69 Q CA 1.892 57.316 55.803 -0.633 0.000 0.862 69 Q CB 0.204 28.337 28.738 -1.008 0.000 0.915 69 Q HN 0.340 nan 8.270 nan 0.000 0.416 70 N N -0.083 118.509 118.700 -0.180 0.000 2.216 70 N HA -0.093 -6.186 4.740 -18.055 0.000 0.183 70 N C 1.386 176.869 175.510 -0.045 0.000 1.017 70 N CA 1.110 54.101 53.050 -0.097 0.000 0.861 70 N CB -0.038 38.405 38.487 -0.073 0.000 0.986 70 N HN 0.196 nan 8.380 nan 0.000 0.428 71 K N 0.256 120.656 120.400 -0.000 0.000 2.097 71 K HA -0.082 -6.595 4.320 -18.055 0.000 0.205 71 K C 1.769 178.400 176.600 0.053 0.000 1.050 71 K CA 0.790 57.129 56.287 0.086 0.000 0.938 71 K CB -0.123 32.487 32.500 0.184 0.000 0.718 71 K HN 0.072 nan 8.250 nan 0.000 0.442 72 L N 1.294 122.476 121.223 -0.069 0.000 2.056 72 L HA -0.103 -6.596 4.340 -18.055 0.000 0.207 72 L C 2.054 178.791 176.870 -0.223 0.000 1.078 72 L CA 1.301 55.949 54.840 -0.319 0.000 0.749 72 L CB -0.665 41.220 42.059 -0.290 0.000 0.901 72 L HN 0.267 nan 8.230 nan 0.000 0.433 73 L N -0.338 120.804 121.223 -0.136 0.000 2.012 73 L HA -0.190 -6.683 4.340 -18.055 0.000 0.210 73 L C 2.377 179.194 176.870 -0.089 0.000 1.073 73 L CA 1.887 56.664 54.840 -0.105 0.000 0.748 73 L CB -0.893 41.125 42.059 -0.069 0.000 0.891 73 L HN 0.305 nan 8.230 nan 0.000 0.431 74 E N -0.765 119.405 120.200 -0.051 0.000 2.152 74 E HA -0.160 -6.643 4.350 -18.055 0.000 0.192 74 E C 2.374 178.977 176.600 0.006 0.000 0.983 74 E CA 1.158 57.550 56.400 -0.014 0.000 0.818 74 E CB -0.443 29.265 29.700 0.013 0.000 0.758 74 E HN 0.586 nan 8.360 nan 0.000 0.467 75 S N 0.390 116.097 115.700 0.011 0.000 2.382 75 S HA -0.080 -6.444 4.470 -18.055 0.000 0.228 75 S C 2.020 176.605 174.600 -0.025 0.000 1.027 75 S CA 0.700 58.954 58.200 0.090 0.000 0.991 75 S CB -0.094 63.228 63.200 0.205 0.000 0.823 75 S HN 0.170 nan 8.310 nan 0.000 0.469 76 I N 0.705 121.108 120.570 -0.278 0.000 2.406 76 I HA -0.043 -6.706 4.170 -18.055 0.000 0.249 76 I C 2.815 178.845 176.117 -0.145 0.000 1.122 76 I CA 0.805 61.839 61.300 -0.442 0.000 1.431 76 I CB -0.325 37.341 38.000 -0.556 0.000 1.087 76 I HN 0.277 nan 8.210 nan 0.000 0.424 77 R N 0.991 121.440 120.500 -0.085 0.000 2.075 77 R HA -0.206 -6.699 4.340 -18.055 0.000 0.232 77 R C 2.294 178.601 176.300 0.011 0.000 1.126 77 R CA 1.460 57.540 56.100 -0.034 0.000 0.963 77 R CB -0.199 30.087 30.300 -0.024 0.000 0.858 77 R HN 0.248 nan 8.270 nan 0.000 0.435 78 E N 0.042 120.273 120.200 0.051 0.000 2.110 78 E HA -0.215 -6.698 4.350 -18.055 0.000 0.193 78 E C 1.566 178.262 176.600 0.160 0.000 0.988 78 E CA 1.199 57.658 56.400 0.098 0.000 0.804 78 E CB -0.225 29.549 29.700 0.124 0.000 0.745 78 E HN 0.321 nan 8.360 nan 0.000 0.458 79 F N 1.411 121.372 119.950 0.019 0.000 2.335 79 F HA 0.058 -6.249 4.527 -18.056 0.000 0.296 79 F C 0.559 176.376 175.800 0.028 0.000 1.091 79 F CA 0.769 58.802 58.000 0.055 0.000 1.399 79 F CB 0.290 39.374 39.000 0.139 0.000 1.067 79 F HN -0.073 nan 8.300 nan 0.000 0.520 80 Q N 0.903 120.653 119.800 -0.083 0.000 2.459 80 Q HA -0.164 -6.657 4.340 -18.055 0.000 0.322 80 Q C -2.369 173.474 176.000 -0.261 0.000 1.427 80 Q CA 0.598 56.303 55.803 -0.165 0.000 0.861 80 Q CB -2.259 26.381 28.738 -0.164 0.000 1.137 80 Q HN 0.292 nan 8.270 nan 0.000 0.394 81 P HA 0.085 nan 4.420 nan 0.000 0.274 81 P C 0.293 177.612 177.300 0.031 0.000 1.231 81 P CA 0.056 63.173 63.100 0.029 0.000 0.790 81 P CB 0.797 32.731 31.700 0.389 0.000 0.951 82 E N 0.651 120.903 120.200 0.086 0.000 2.389 82 E HA 0.197 -6.286 4.350 -18.055 0.000 0.199 82 E C 0.312 177.019 176.600 0.178 0.000 0.978 82 E CA 0.255 56.728 56.400 0.121 0.000 0.912 82 E CB 0.371 30.193 29.700 0.204 0.000 0.907 82 E HN 0.468 nan 8.360 nan 0.000 0.494 83 I N 1.186 121.882 120.570 0.210 0.000 2.619 83 I HA 0.282 -6.382 4.170 -18.055 0.000 0.292 83 I C -0.926 175.295 176.117 0.173 0.000 1.100 83 I CA -0.932 60.474 61.300 0.177 0.000 1.043 83 I CB 2.568 40.737 38.000 0.281 0.000 1.239 83 I HN -0.302 nan 8.210 nan 0.000 0.420 84 V N 5.858 125.774 119.914 0.002 0.000 2.588 84 V HA 0.466 -6.247 4.120 -18.055 0.000 0.304 84 V C -1.044 174.981 176.094 -0.115 0.000 1.042 84 V CA -0.569 61.787 62.300 0.093 0.000 0.877 84 V CB 2.014 33.901 31.823 0.108 0.000 0.996 84 V HN 0.400 nan 8.190 nan 0.000 0.425 85 F N 3.073 123.134 119.950 0.185 0.000 2.403 85 F HA 0.443 -5.866 4.527 -18.061 0.000 0.355 85 F C 0.083 175.978 175.800 0.158 0.000 1.119 85 F CA -0.531 57.538 58.000 0.115 0.000 1.007 85 F CB 1.189 40.228 39.000 0.066 0.000 1.194 85 F HN 0.591 nan 8.300 nan 0.000 0.443 86 H N 4.877 124.047 119.070 0.167 0.000 2.741 86 H HA 0.392 -5.886 4.556 -18.057 0.000 0.282 86 H C 0.037 175.426 175.328 0.102 0.000 1.122 86 H CA -0.259 55.864 56.048 0.126 0.000 1.293 86 H CB 0.739 30.544 29.762 0.071 0.000 1.415 86 H HN 0.711 nan 8.280 nan 0.000 0.472 87 M N 3.129 122.680 119.600 -0.082 0.000 2.292 87 M HA 0.315 -6.038 4.480 -18.055 0.000 0.286 87 M C 0.615 176.819 176.300 -0.161 0.000 1.002 87 M CA -0.208 55.018 55.300 -0.123 0.000 1.029 87 M CB 0.704 33.313 32.600 0.016 0.000 1.537 87 M HN 0.589 nan 8.290 nan 0.000 0.543 88 A N 1.881 124.599 122.820 -0.169 0.000 2.450 88 A HA 0.670 -5.843 4.320 -18.055 0.000 0.255 88 A C 0.131 177.663 177.584 -0.087 0.000 1.096 88 A CA 0.213 52.229 52.037 -0.036 0.000 0.778 88 A CB -0.005 19.085 19.000 0.151 0.000 1.031 88 A HN 0.472 nan 8.150 nan 0.000 0.494 89 A N 1.759 124.576 122.820 -0.006 0.000 2.549 89 A HA 0.555 -5.959 4.320 -18.055 0.000 0.291 89 A C -0.980 176.633 177.584 0.048 0.000 1.034 89 A CA -0.552 51.500 52.037 0.025 0.000 0.655 89 A CB 0.637 19.643 19.000 0.012 0.000 1.299 89 A HN 0.783 nan 8.150 nan 0.000 0.427 90 Q N 1.435 121.273 119.800 0.064 0.000 2.389 90 Q HA 0.341 -6.152 4.340 -18.055 0.000 0.244 90 Q C -1.920 174.129 176.000 0.082 0.000 1.056 90 Q CA -1.836 53.996 55.803 0.048 0.000 0.908 90 Q CB 0.922 29.685 28.738 0.041 0.000 1.273 90 Q HN 0.503 nan 8.270 nan 0.000 0.471 91 P HA 0.096 nan 4.420 nan 0.000 0.255 91 P C -0.089 176.872 177.300 -0.565 0.000 1.248 91 P CA 0.210 63.216 63.100 -0.156 0.000 0.807 91 P CB 0.428 32.094 31.700 -0.057 0.000 1.150 92 L N 0.074 121.082 121.223 -0.359 0.000 2.275 92 L HA 0.223 -6.270 4.340 -18.055 0.000 0.288 92 L C 1.923 178.609 176.870 -0.308 0.000 1.046 92 L CA -0.797 53.843 54.840 -0.334 0.000 0.805 92 L CB 1.902 43.878 42.059 -0.139 0.000 1.193 92 L HN -0.304 nan 8.230 nan 0.000 0.426 93 V N 3.183 122.916 119.914 -0.301 0.000 2.237 93 V HA -0.253 -6.966 4.120 -18.055 0.000 0.245 93 V C 2.537 178.676 176.094 0.075 0.000 1.046 93 V CA 1.951 64.210 62.300 -0.070 0.000 1.007 93 V CB -0.635 31.216 31.823 0.047 0.000 0.638 93 V HN 0.904 nan 8.190 nan 0.000 0.445 94 R N -0.222 120.340 120.500 0.104 0.000 2.112 94 R HA -0.252 -6.745 4.340 -18.055 0.000 0.242 94 R C 2.293 178.686 176.300 0.155 0.000 1.137 94 R CA 2.369 58.573 56.100 0.173 0.000 0.944 94 R CB -0.561 29.785 30.300 0.077 0.000 0.857 94 R HN 0.413 nan 8.270 nan 0.000 0.435 95 L N 1.171 122.428 121.223 0.057 0.000 2.131 95 L HA -0.135 -6.628 4.340 -18.055 0.000 0.210 95 L C 2.350 179.244 176.870 0.041 0.000 1.092 95 L CA 2.276 57.142 54.840 0.043 0.000 0.759 95 L CB -0.538 41.524 42.059 0.006 0.000 0.903 95 L HN 0.422 nan 8.230 nan 0.000 0.435 96 S N -2.037 113.663 115.700 -0.000 0.000 2.419 96 S HA -0.230 -6.593 4.470 -18.055 0.000 0.233 96 S C 2.009 176.561 174.600 -0.080 0.000 1.016 96 S CA 1.080 59.239 58.200 -0.068 0.000 0.974 96 S CB -0.962 62.163 63.200 -0.126 0.000 0.786 96 S HN 0.576 nan 8.310 nan 0.000 0.492 97 Y N 1.401 121.720 120.300 0.031 0.000 2.373 97 Y HA 0.087 -6.196 4.550 -18.054 0.000 0.293 97 Y C 3.171 179.089 175.900 0.031 0.000 1.129 97 Y CA 1.022 59.143 58.100 0.034 0.000 1.226 97 Y CB -0.208 38.275 38.460 0.039 0.000 1.000 97 Y HN 0.454 nan 8.280 nan 0.000 0.549 98 S N -0.229 115.573 115.700 0.171 0.000 2.439 98 S HA -0.012 -6.375 4.470 -18.055 0.000 0.224 98 S C 0.567 175.212 174.600 0.075 0.000 1.029 98 S CA 0.491 58.756 58.200 0.107 0.000 0.946 98 S CB 0.014 63.264 63.200 0.083 0.000 0.797 98 S HN 0.422 nan 8.310 nan 0.000 0.504 99 E N 1.288 121.524 120.200 0.060 0.000 3.651 99 E HA 0.215 -6.268 4.350 -18.055 0.000 0.220 99 E C -2.144 174.480 176.600 0.040 0.000 1.222 99 E CA -1.639 54.790 56.400 0.048 0.000 1.114 99 E CB 1.638 31.362 29.700 0.039 0.000 1.278 99 E HN 0.376 nan 8.360 nan 0.000 0.412 100 P HA -0.168 nan 4.420 nan 0.000 0.216 100 P C 1.520 178.910 177.300 0.150 0.000 1.153 100 P CA 0.917 64.057 63.100 0.067 0.000 0.848 100 P CB 0.353 32.117 31.700 0.105 0.000 0.787 101 V N 0.812 120.810 119.914 0.140 0.000 2.295 101 V HA -0.220 -6.933 4.120 -18.055 0.000 0.246 101 V C 2.540 178.712 176.094 0.130 0.000 1.049 101 V CA 2.225 64.616 62.300 0.151 0.000 1.024 101 V CB -1.575 30.304 31.823 0.093 0.000 0.648 101 V HN 0.068 nan 8.190 nan 0.000 0.447 102 E N 0.181 120.432 120.200 0.085 0.000 2.153 102 E HA -0.151 -6.634 4.350 -18.055 0.000 0.194 102 E C 2.267 178.900 176.600 0.055 0.000 0.988 102 E CA 1.679 58.121 56.400 0.070 0.000 0.811 102 E CB -0.651 29.080 29.700 0.053 0.000 0.746 102 E HN 0.581 nan 8.360 nan 0.000 0.466 103 T N -0.235 114.332 114.554 0.022 0.000 2.737 103 T HA -0.127 -6.610 4.350 -18.055 0.000 0.265 103 T C 1.446 176.095 174.700 -0.084 0.000 1.038 103 T CA 1.164 63.231 62.100 -0.054 0.000 1.144 103 T CB -0.435 68.345 68.868 -0.147 0.000 0.866 103 T HN 0.229 nan 8.240 nan 0.000 0.434 104 Y N 1.845 122.144 120.300 -0.002 0.000 2.200 104 Y HA -0.159 -6.443 4.550 -18.057 0.000 0.290 104 Y C 3.065 178.954 175.900 -0.017 0.000 1.137 104 Y CA 1.241 59.329 58.100 -0.020 0.000 1.163 104 Y CB -0.313 38.131 38.460 -0.028 0.000 0.988 104 Y HN 0.283 nan 8.280 nan 0.000 0.518 105 S N -1.249 114.545 115.700 0.157 0.000 2.368 105 S HA -0.194 -6.557 4.470 -18.055 0.000 0.225 105 S C 1.919 176.559 174.600 0.066 0.000 1.030 105 S CA 1.741 59.996 58.200 0.092 0.000 0.999 105 S CB -1.061 62.200 63.200 0.102 0.000 0.844 105 S HN 0.364 nan 8.310 nan 0.000 0.459 106 T N 2.861 117.461 114.554 0.076 0.000 2.701 106 T HA 0.016 -6.467 4.350 -18.055 0.000 0.263 106 T C 1.731 176.476 174.700 0.075 0.000 1.040 106 T CA 1.539 63.690 62.100 0.085 0.000 1.147 106 T CB -0.521 68.394 68.868 0.078 0.000 0.865 106 T HN 0.440 nan 8.240 nan 0.000 0.426 107 N N 0.603 119.326 118.700 0.040 0.000 2.250 107 N HA 0.027 -6.066 4.740 -18.055 0.000 0.181 107 N C 1.850 177.377 175.510 0.027 0.000 1.017 107 N CA 0.548 53.614 53.050 0.026 0.000 0.866 107 N CB -0.425 38.034 38.487 -0.046 0.000 0.985 107 N HN 0.227 nan 8.380 nan 0.000 0.429 108 V N 0.813 120.741 119.914 0.023 0.000 2.391 108 V HA 0.014 -6.699 4.120 -18.055 0.000 0.237 108 V C 2.180 178.218 176.094 -0.093 0.000 1.046 108 V CA 0.907 63.211 62.300 0.006 0.000 1.053 108 V CB -0.322 31.548 31.823 0.077 0.000 0.704 108 V HN 0.120 nan 8.190 nan 0.000 0.475 109 M N 1.020 120.528 119.600 -0.154 0.000 2.213 109 M HA -0.043 -6.396 4.480 -18.055 0.000 0.263 109 M C 2.272 178.210 176.300 -0.604 0.000 1.062 109 M CA 1.878 56.903 55.300 -0.458 0.000 1.105 109 M CB -1.897 30.425 32.600 -0.463 0.000 1.385 109 M HN 0.458 nan 8.290 nan 0.000 0.417 110 G N -0.312 108.367 108.800 -0.202 0.000 2.440 110 G HA2 -0.204 -7.077 3.960 -18.055 0.000 0.218 110 G HA3 -0.204 -7.077 3.960 -18.055 0.000 0.218 110 G C 1.567 176.416 174.900 -0.086 0.000 1.154 110 G CA 1.560 46.654 45.100 -0.010 0.000 0.767 110 G HN 0.419 nan 8.290 nan 0.000 0.552 111 T N 0.686 115.192 114.554 -0.079 0.000 2.777 111 T HA -0.075 -6.558 4.350 -18.055 0.000 0.266 111 T C 2.560 177.085 174.700 -0.292 0.000 1.040 111 T CA 1.082 63.076 62.100 -0.177 0.000 1.141 111 T CB -0.214 68.644 68.868 -0.017 0.000 0.868 111 T HN 0.059 nan 8.240 nan 0.000 0.444 112 V N 0.543 120.278 119.914 -0.298 0.000 2.287 112 V HA -0.207 -6.921 4.120 -18.055 0.000 0.248 112 V C 2.049 177.999 176.094 -0.240 0.000 1.053 112 V CA 1.632 63.727 62.300 -0.343 0.000 1.027 112 V CB -0.816 30.860 31.823 -0.245 0.000 0.646 112 V HN 0.635 nan 8.190 nan 0.000 0.447 113 Y N -0.827 119.396 120.300 -0.128 0.000 2.224 113 Y HA -0.249 -6.530 4.550 -18.052 0.000 0.289 113 Y C 2.400 178.200 175.900 -0.166 0.000 1.146 113 Y CA 1.185 59.224 58.100 -0.102 0.000 1.182 113 Y CB -0.157 38.272 38.460 -0.051 0.000 0.983 113 Y HN 0.238 nan 8.280 nan 0.000 0.524 114 L N 0.155 121.321 121.223 -0.095 0.000 1.994 114 L HA -0.212 -6.706 4.340 -18.055 0.000 0.208 114 L C 2.062 178.813 176.870 -0.197 0.000 1.071 114 L CA 1.551 56.271 54.840 -0.199 0.000 0.745 114 L CB -0.499 41.313 42.059 -0.411 0.000 0.892 114 L HN 0.169 nan 8.230 nan 0.000 0.431 115 L N -0.536 120.513 121.223 -0.291 0.000 2.083 115 L HA -0.193 -6.686 4.340 -18.055 0.000 0.209 115 L C 2.573 179.374 176.870 -0.115 0.000 1.083 115 L CA 1.303 55.981 54.840 -0.270 0.000 0.752 115 L CB -0.595 41.070 42.059 -0.656 0.000 0.899 115 L HN 0.360 nan 8.230 nan 0.000 0.433 116 E N 0.585 120.697 120.200 -0.146 0.000 2.072 116 E HA -0.188 -6.672 4.350 -18.055 0.000 0.191 116 E C 2.145 178.747 176.600 0.004 0.000 0.985 116 E CA 1.451 57.865 56.400 0.024 0.000 0.801 116 E CB -0.079 29.704 29.700 0.138 0.000 0.750 116 E HN 0.359 nan 8.360 nan 0.000 0.452 117 A N 0.602 123.425 122.820 0.004 0.000 1.877 117 A HA -0.150 -6.664 4.320 -18.055 0.000 0.216 117 A C 2.356 179.926 177.584 -0.023 0.000 1.186 117 A CA 1.594 53.626 52.037 -0.009 0.000 0.620 117 A CB -0.763 18.182 19.000 -0.093 0.000 0.822 117 A HN 0.360 nan 8.150 nan 0.000 0.443 118 I N -1.044 119.505 120.570 -0.036 0.000 2.226 118 I HA -0.269 -6.933 4.170 -18.055 0.000 0.245 118 I C 2.712 178.889 176.117 0.099 0.000 1.100 118 I CA 1.736 63.029 61.300 -0.011 0.000 1.374 118 I CB -0.338 37.624 38.000 -0.062 0.000 1.057 118 I HN 0.392 nan 8.210 nan 0.000 0.413 119 R N 0.167 120.756 120.500 0.148 0.000 2.091 119 R HA -0.201 -6.694 4.340 -18.055 0.000 0.238 119 R C 2.428 178.622 176.300 -0.177 0.000 1.136 119 R CA 1.644 57.743 56.100 -0.002 0.000 0.959 119 R CB -0.178 29.886 30.300 -0.394 0.000 0.856 119 R HN 0.425 nan 8.270 nan 0.000 0.437 120 H N -0.874 118.193 119.070 -0.006 0.000 2.415 120 H HA 0.016 -6.261 4.556 -18.054 0.000 0.297 120 H C 2.206 177.521 175.328 -0.022 0.000 1.048 120 H CA 1.329 57.357 56.048 -0.033 0.000 1.365 120 H CB -0.015 29.715 29.762 -0.053 0.000 1.421 120 H HN 0.067 nan 8.280 nan 0.000 0.533 121 V N 0.307 120.269 119.914 0.081 0.000 2.358 121 V HA -0.027 -6.740 4.120 -18.055 0.000 0.246 121 V C 1.396 177.500 176.094 0.018 0.000 1.047 121 V CA 1.127 63.442 62.300 0.025 0.000 1.035 121 V CB -0.986 30.823 31.823 -0.024 0.000 0.658 121 V HN 0.755 nan 8.190 nan 0.000 0.452 122 G N -1.161 107.656 108.800 0.028 0.000 2.846 122 G HA2 0.269 -6.604 3.960 -18.055 0.000 0.660 122 G HA3 0.269 -6.604 3.960 -18.055 0.000 0.660 122 G C 0.778 175.677 174.900 -0.003 0.000 1.464 122 G CA -0.254 44.864 45.100 0.030 0.000 0.891 122 G HN 1.610 nan 8.290 nan 0.000 0.552 123 G N -2.579 106.215 108.800 -0.010 0.000 2.234 123 G HA2 -0.009 -6.883 3.960 -18.055 0.000 0.260 123 G HA3 -0.009 -6.883 3.960 -18.055 0.000 0.260 123 G C 0.735 175.610 174.900 -0.041 0.000 0.987 123 G CA 0.976 46.055 45.100 -0.035 0.000 0.625 123 G HN 2.029 nan 8.290 nan 0.000 0.532 124 V N 2.101 121.993 119.914 -0.037 0.000 2.470 124 V HA 0.271 -6.443 4.120 -18.055 0.000 0.276 124 V C 1.476 177.534 176.094 -0.060 0.000 1.040 124 V CA 0.526 62.800 62.300 -0.045 0.000 1.008 124 V CB 1.449 33.226 31.823 -0.078 0.000 0.990 124 V HN 0.283 nan 8.190 nan 0.000 0.477 125 K N 3.338 123.709 120.400 -0.048 0.000 2.202 125 K HA 0.332 -6.181 4.320 -18.055 0.000 0.201 125 K C 0.569 177.164 176.600 -0.009 0.000 1.051 125 K CA 0.876 57.108 56.287 -0.092 0.000 0.977 125 K CB 0.646 32.935 32.500 -0.351 0.000 0.792 125 K HN 0.706 nan 8.250 nan 0.000 0.469 126 A N 1.263 124.099 122.820 0.025 0.000 2.398 126 A HA 0.567 -5.946 4.320 -18.055 0.000 0.301 126 A C -1.034 176.494 177.584 -0.093 0.000 1.041 126 A CA -0.588 51.451 52.037 0.002 0.000 0.711 126 A CB 1.784 20.830 19.000 0.077 0.000 1.240 126 A HN -0.089 nan 8.150 nan 0.000 0.420 127 V N 2.545 122.380 119.914 -0.132 0.000 2.483 127 V HA 0.491 -6.223 4.120 -18.055 0.000 0.297 127 V C -0.648 175.354 176.094 -0.153 0.000 1.027 127 V CA -0.539 61.661 62.300 -0.167 0.000 0.855 127 V CB 1.688 33.398 31.823 -0.189 0.000 0.995 127 V HN 0.668 nan 8.190 nan 0.000 0.424 128 V N 4.253 124.034 119.914 -0.221 0.000 2.326 128 V HA 0.399 -6.315 4.120 -18.055 0.000 0.281 128 V C -0.149 175.918 176.094 -0.045 0.000 1.015 128 V CA -0.617 61.591 62.300 -0.153 0.000 0.823 128 V CB 1.584 33.260 31.823 -0.246 0.000 1.009 128 V HN 0.887 nan 8.190 nan 0.000 0.436 129 N N 4.887 123.585 118.700 -0.003 0.000 2.439 129 N HA 0.378 -5.715 4.740 -18.055 0.000 0.249 129 N C -0.756 174.743 175.510 -0.019 0.000 1.003 129 N CA -0.393 52.691 53.050 0.057 0.000 0.942 129 N CB 0.934 39.473 38.487 0.088 0.000 1.115 129 N HN 0.470 nan 8.380 nan 0.000 0.505 130 I N 3.018 123.548 120.570 -0.066 0.000 2.379 130 I HA 0.101 -6.562 4.170 -18.055 0.000 0.290 130 I C 1.651 177.732 176.117 -0.060 0.000 1.063 130 I CA 0.119 61.344 61.300 -0.126 0.000 1.351 130 I CB 0.610 38.534 38.000 -0.126 0.000 1.410 130 I HN 0.722 nan 8.210 nan 0.000 0.505 131 T N 1.349 115.883 114.554 -0.033 0.000 3.074 131 T HA 0.547 -5.936 4.350 -18.055 0.000 0.182 131 T C 0.477 175.169 174.700 -0.013 0.000 0.747 131 T CA 0.014 62.088 62.100 -0.043 0.000 1.884 131 T CB 0.476 69.302 68.868 -0.070 0.000 2.388 131 T HN 0.502 nan 8.240 nan 0.000 0.421 132 S N 0.228 115.918 115.700 -0.016 0.000 2.622 132 S HA 0.272 -6.092 4.470 -18.055 0.000 0.275 132 S C -0.739 173.894 174.600 0.055 0.000 1.112 132 S CA 0.130 58.360 58.200 0.050 0.000 0.837 132 S CB 1.286 64.496 63.200 0.016 0.000 1.082 132 S HN 0.719 nan 8.310 nan 0.000 0.456 133 D N 1.687 122.172 120.400 0.142 0.000 2.312 133 D HA -0.037 -6.230 4.640 -18.055 0.000 0.211 133 D C 0.797 177.194 176.300 0.162 0.000 0.964 133 D CA 0.567 54.687 54.000 0.200 0.000 0.877 133 D CB 0.028 40.956 40.800 0.214 0.000 0.924 133 D HN 0.337 nan 8.370 nan 0.000 0.515 134 K N 0.816 121.264 120.400 0.080 0.000 2.505 134 K HA 0.050 -6.464 4.320 -18.055 0.000 0.192 134 K C 1.849 178.381 176.600 -0.112 0.000 1.025 134 K CA 0.197 56.495 56.287 0.018 0.000 1.086 134 K CB -0.433 32.109 32.500 0.071 0.000 0.840 134 K HN 0.459 nan 8.250 nan 0.000 0.514 135 C N -0.866 118.318 119.300 -0.194 0.000 2.456 135 C HA 0.092 -6.281 4.460 -18.055 0.000 0.279 135 C C 1.187 175.979 174.990 -0.330 0.000 1.427 135 C CA -0.765 58.073 59.018 -0.300 0.000 1.778 135 C CB -1.651 25.868 27.740 -0.368 0.000 1.842 135 C HN 0.180 nan 8.230 nan 0.000 0.531 136 Y N 2.034 122.199 120.300 -0.225 0.000 2.359 136 Y HA 0.356 4.910 4.550 0.006 0.000 0.330 136 Y C 0.659 176.363 175.900 -0.327 0.000 1.143 136 Y CA -0.019 57.884 58.100 -0.328 0.000 1.318 136 Y CB 0.151 38.207 38.460 -0.673 0.000 1.234 136 Y HN 0.131 nan 8.280 nan 0.000 0.522 137 D N 2.968 123.332 120.400 -0.060 0.000 2.472 137 D HA -0.134 -6.328 4.640 -18.055 0.000 0.248 137 D C -0.235 175.981 176.300 -0.140 0.000 1.174 137 D CA 0.174 54.135 54.000 -0.064 0.000 0.883 137 D CB 0.326 41.113 40.800 -0.021 0.000 1.149 137 D HN 0.383 nan 8.370 nan 0.000 0.488 138 N N 3.830 122.465 118.700 -0.108 0.000 2.405 138 N HA -0.017 -6.110 4.740 -18.055 0.000 0.260 138 N C 0.360 175.792 175.510 -0.129 0.000 1.152 138 N CA -0.170 52.817 53.050 -0.104 0.000 0.948 138 N CB 0.670 39.140 38.487 -0.028 0.000 1.111 138 N HN 0.351 nan 8.380 nan 0.000 0.485 139 K N 2.190 122.432 120.400 -0.263 0.000 2.426 139 K HA 0.022 -6.492 4.320 -18.055 0.000 0.193 139 K C -0.302 176.052 176.600 -0.410 0.000 1.028 139 K CA 0.170 56.123 56.287 -0.557 0.000 1.047 139 K CB 0.109 31.689 32.500 -1.534 0.000 0.821 139 K HN 0.639 nan 8.250 nan 0.000 0.513 140 E N 0.779 120.852 120.200 -0.211 0.000 2.252 140 E HA -0.195 -6.679 4.350 -18.055 0.000 0.218 140 E C -0.617 175.646 176.600 -0.563 0.000 1.253 140 E CA 0.546 56.905 56.400 -0.068 0.000 0.705 140 E CB -1.623 28.106 29.700 0.048 0.000 1.172 140 E HN 0.325 nan 8.360 nan 0.000 0.369 141 W N -0.327 120.737 121.300 -0.393 0.000 2.958 141 W HA 0.586 -5.605 4.660 -18.086 0.000 0.339 141 W C 0.929 177.165 176.519 -0.473 0.000 1.174 141 W CA -1.118 55.887 57.345 -0.567 0.000 1.064 141 W CB -0.644 28.622 29.460 -0.324 0.000 1.471 141 W HN 0.001 nan 8.180 nan 0.000 0.599 142 I N -1.703 118.614 120.570 -0.421 0.000 3.111 142 I HA 0.165 -6.498 4.170 -18.055 0.000 0.272 142 I C 0.069 175.848 176.117 -0.564 0.000 1.268 142 I CA 0.223 61.206 61.300 -0.527 0.000 1.467 142 I CB -0.247 37.321 38.000 -0.720 0.000 1.087 142 I HN 0.051 nan 8.210 nan 0.000 0.467 143 W N 3.055 124.046 121.300 -0.516 0.000 2.313 143 W HA 0.546 -5.637 4.660 -18.071 0.000 0.328 143 W C 0.741 177.001 176.519 -0.431 0.000 1.197 143 W CA -0.820 56.140 57.345 -0.641 0.000 1.235 143 W CB 0.807 29.602 29.460 -1.109 0.000 1.158 143 W HN -0.042 nan 8.180 nan 0.000 0.578 144 G N 1.849 110.614 108.800 -0.059 0.000 2.403 144 G HA2 0.275 -6.599 3.960 -18.055 0.000 0.259 144 G HA3 0.275 -6.599 3.960 -18.055 0.000 0.259 144 G C -1.214 173.606 174.900 -0.134 0.000 1.244 144 G CA -0.413 44.665 45.100 -0.036 0.000 0.849 144 G HN 0.335 nan 8.290 nan 0.000 0.532 145 Y N 0.881 121.159 120.300 -0.036 0.000 2.411 145 Y HA 0.237 -6.033 4.550 -18.033 0.000 0.333 145 Y C 1.516 177.252 175.900 -0.273 0.000 1.186 145 Y CA 0.213 58.160 58.100 -0.256 0.000 1.381 145 Y CB 0.812 38.723 38.460 -0.915 0.000 1.273 145 Y HN 0.349 nan 8.280 nan 0.000 0.546 146 R N 1.702 122.173 120.500 -0.048 0.000 2.598 146 R HA 0.187 -6.306 4.340 -18.055 0.000 0.279 146 R C 0.483 176.843 176.300 0.099 0.000 0.984 146 R CA -0.822 55.277 56.100 -0.001 0.000 0.999 146 R CB 1.036 31.325 30.300 -0.019 0.000 1.114 146 R HN 0.674 nan 8.270 nan 0.000 0.493 147 E N 1.170 121.432 120.200 0.102 0.000 2.267 147 E HA -0.196 -6.679 4.350 -18.055 0.000 0.197 147 E C 1.056 177.734 176.600 0.129 0.000 0.998 147 E CA 1.179 57.671 56.400 0.154 0.000 0.830 147 E CB -0.062 29.608 29.700 -0.050 0.000 0.751 147 E HN 0.518 nan 8.360 nan 0.000 0.491 148 N N 0.649 119.398 118.700 0.081 0.000 2.383 148 N HA -0.058 -6.151 4.740 -18.055 0.000 0.192 148 N C -0.178 175.400 175.510 0.113 0.000 1.141 148 N CA 0.180 53.265 53.050 0.058 0.000 0.851 148 N CB 0.134 38.626 38.487 0.008 0.000 0.976 148 N HN 0.131 nan 8.380 nan 0.000 0.465 149 E N 0.222 120.551 120.200 0.216 0.000 2.314 149 E HA 0.505 -5.978 4.350 -18.055 0.000 0.262 149 E C -0.261 176.489 176.600 0.251 0.000 1.093 149 E CA -0.923 55.626 56.400 0.249 0.000 0.908 149 E CB 1.071 30.967 29.700 0.327 0.000 1.091 149 E HN 0.272 nan 8.360 nan 0.000 0.425 150 A N 2.563 125.491 122.820 0.181 0.000 2.531 150 A HA 0.065 -6.449 4.320 -18.055 0.000 0.236 150 A C 0.115 177.744 177.584 0.076 0.000 1.062 150 A CA 0.146 52.244 52.037 0.102 0.000 0.760 150 A CB 0.071 19.110 19.000 0.066 0.000 0.995 150 A HN 0.431 nan 8.150 nan 0.000 0.501 151 M N 1.498 121.094 119.600 -0.008 0.000 2.291 151 M HA 0.566 -5.787 4.480 -18.055 0.000 0.324 151 M C 0.916 177.182 176.300 -0.057 0.000 1.148 151 M CA 0.735 55.985 55.300 -0.083 0.000 1.104 151 M CB 0.841 33.377 32.600 -0.105 0.000 1.483 151 M HN 1.044 nan 8.290 nan 0.000 0.467 152 G N -0.057 108.695 108.800 -0.081 0.000 2.586 152 G HA2 0.562 -6.312 3.960 -18.055 0.000 0.105 152 G HA3 0.562 -6.312 3.960 -18.055 0.000 0.105 152 G C -0.816 174.047 174.900 -0.061 0.000 1.129 152 G CA 0.209 45.279 45.100 -0.050 0.000 1.127 152 G HN 1.145 nan 8.290 nan 0.000 0.532 153 G N -1.961 106.825 108.800 -0.025 0.000 2.634 153 G HA2 0.392 -6.482 3.960 -18.055 0.000 0.568 153 G HA3 0.392 -6.482 3.960 -18.055 0.000 0.568 153 G C -0.232 174.701 174.900 0.056 0.000 1.495 153 G CA 0.498 45.593 45.100 -0.009 0.000 0.903 153 G HN 1.439 nan 8.290 nan 0.000 0.646 154 Y N 1.882 122.171 120.300 -0.018 0.000 2.114 154 Y HA 0.076 -6.212 4.550 -18.062 0.000 0.284 154 Y C 1.758 177.661 175.900 0.005 0.000 1.119 154 Y CA 2.201 60.311 58.100 0.018 0.000 1.108 154 Y CB 0.119 38.612 38.460 0.055 0.000 0.995 154 Y HN 0.719 nan 8.280 nan 0.000 0.491 155 D N -0.065 120.390 120.400 0.092 0.000 2.354 155 D HA 0.039 -6.155 4.640 -18.055 0.000 0.247 155 D C -2.061 174.096 176.300 -0.239 0.000 1.138 155 D CA -1.483 52.398 54.000 -0.198 0.000 0.958 155 D CB 1.105 41.769 40.800 -0.226 0.000 1.144 155 D HN 0.071 nan 8.370 nan 0.000 0.458 156 P HA -0.183 nan 4.420 nan 0.000 0.216 156 P C 1.350 178.385 177.300 -0.442 0.000 1.150 156 P CA 1.258 64.141 63.100 -0.363 0.000 0.843 156 P CB -0.207 31.306 31.700 -0.312 0.000 0.787 157 Y N 0.442 120.524 120.300 -0.363 0.000 2.089 157 Y HA -0.195 -6.473 4.550 -18.047 0.000 0.282 157 Y C 2.302 178.081 175.900 -0.201 0.000 1.139 157 Y CA 2.010 59.950 58.100 -0.267 0.000 1.123 157 Y CB -1.018 37.339 38.460 -0.172 0.000 0.980 157 Y HN -0.161 nan 8.280 nan 0.000 0.493 158 S N 0.942 116.394 115.700 -0.413 0.000 2.359 158 S HA -0.259 -6.623 4.470 -18.055 0.000 0.224 158 S C 1.975 176.370 174.600 -0.341 0.000 1.035 158 S CA 1.468 59.418 58.200 -0.416 0.000 1.018 158 S CB -0.707 62.448 63.200 -0.075 0.000 0.876 158 S HN 0.648 nan 8.310 nan 0.000 0.448 159 N N 1.169 119.729 118.700 -0.233 0.000 2.166 159 N HA -0.126 -6.219 4.740 -18.055 0.000 0.186 159 N C 1.845 177.270 175.510 -0.141 0.000 1.019 159 N CA 1.600 54.572 53.050 -0.130 0.000 0.856 159 N CB -0.157 38.323 38.487 -0.011 0.000 0.993 159 N HN 0.527 nan 8.380 nan 0.000 0.426 160 S N 0.196 115.691 115.700 -0.342 0.000 2.423 160 S HA -0.005 -6.368 4.470 -18.055 0.000 0.231 160 S C 1.753 176.224 174.600 -0.216 0.000 1.014 160 S CA 0.559 58.579 58.200 -0.301 0.000 0.965 160 S CB -0.024 62.852 63.200 -0.540 0.000 0.785 160 S HN 0.154 nan 8.310 nan 0.000 0.495 161 K N 1.310 121.509 120.400 -0.335 0.000 2.167 161 K HA 0.137 -6.376 4.320 -18.055 0.000 0.203 161 K C 2.367 178.846 176.600 -0.201 0.000 1.052 161 K CA 1.119 57.234 56.287 -0.287 0.000 0.956 161 K CB -1.197 31.049 32.500 -0.424 0.000 0.735 161 K HN 0.527 nan 8.250 nan 0.000 0.451 162 G N 0.859 109.544 108.800 -0.192 0.000 2.418 162 G HA2 -0.241 -7.114 3.960 -18.055 0.000 0.217 162 G HA3 -0.241 -7.114 3.960 -18.055 0.000 0.217 162 G C 1.815 176.662 174.900 -0.088 0.000 1.158 162 G CA 0.891 45.901 45.100 -0.149 0.000 0.771 162 G HN 0.268 nan 8.290 nan 0.000 0.545 163 C N 0.866 120.138 119.300 -0.047 0.000 2.446 163 C HA 0.190 -6.184 4.460 -18.055 0.000 0.277 163 C C 3.530 178.513 174.990 -0.012 0.000 1.275 163 C CA 0.763 59.779 59.018 -0.002 0.000 1.727 163 C CB -0.893 26.887 27.740 0.068 0.000 2.010 163 C HN 0.569 nan 8.230 nan 0.000 0.486 164 A N 0.356 123.157 122.820 -0.032 0.000 1.940 164 A HA -0.182 -6.695 4.320 -18.055 0.000 0.219 164 A C 2.125 179.698 177.584 -0.018 0.000 1.176 164 A CA 1.616 53.641 52.037 -0.020 0.000 0.631 164 A CB -0.418 18.566 19.000 -0.026 0.000 0.814 164 A HN 0.610 nan 8.150 nan 0.000 0.446 165 E N -0.398 119.772 120.200 -0.050 0.000 2.047 165 E HA -0.154 -6.638 4.350 -18.055 0.000 0.191 165 E C 1.995 178.583 176.600 -0.020 0.000 0.987 165 E CA 0.997 57.366 56.400 -0.052 0.000 0.799 165 E CB -0.425 29.206 29.700 -0.114 0.000 0.752 165 E HN 0.485 nan 8.360 nan 0.000 0.449 166 L N 0.475 121.686 121.223 -0.020 0.000 2.012 166 L HA -0.182 -6.675 4.340 -18.055 0.000 0.210 166 L C 2.557 179.451 176.870 0.040 0.000 1.073 166 L CA 1.106 55.947 54.840 0.001 0.000 0.748 166 L CB -0.882 41.174 42.059 -0.004 0.000 0.891 166 L HN -0.034 nan 8.230 nan 0.000 0.431 167 V N -0.887 119.059 119.914 0.053 0.000 2.287 167 V HA -0.363 -7.077 4.120 -18.055 0.000 0.248 167 V C 2.438 178.634 176.094 0.170 0.000 1.053 167 V CA 2.371 64.740 62.300 0.115 0.000 1.027 167 V CB -0.930 30.931 31.823 0.063 0.000 0.646 167 V HN 0.535 nan 8.190 nan 0.000 0.447 168 T N -0.934 113.680 114.554 0.099 0.000 2.746 168 T HA -0.214 -6.697 4.350 -18.055 0.000 0.267 168 T C 2.121 176.912 174.700 0.152 0.000 1.039 168 T CA 1.816 63.989 62.100 0.122 0.000 1.142 168 T CB -0.345 68.564 68.868 0.068 0.000 0.866 168 T HN 0.510 nan 8.240 nan 0.000 0.444 169 S N 0.700 116.455 115.700 0.092 0.000 2.359 169 S HA -0.151 -6.514 4.470 -18.055 0.000 0.224 169 S C 2.370 177.007 174.600 0.061 0.000 1.035 169 S CA 1.869 60.107 58.200 0.064 0.000 1.018 169 S CB -0.608 62.605 63.200 0.022 0.000 0.876 169 S HN 0.452 nan 8.310 nan 0.000 0.448 170 S N -0.934 114.804 115.700 0.064 0.000 2.368 170 S HA -0.065 -6.428 4.470 -18.055 0.000 0.224 170 S C 1.713 176.284 174.600 -0.048 0.000 1.029 170 S CA 1.179 59.374 58.200 -0.009 0.000 0.988 170 S CB -0.658 62.539 63.200 -0.006 0.000 0.838 170 S HN 0.692 nan 8.310 nan 0.000 0.462 171 Y N 1.828 122.146 120.300 0.031 0.000 2.181 171 Y HA -0.032 -6.316 4.550 -18.058 0.000 0.288 171 Y C 2.677 178.629 175.900 0.088 0.000 1.146 171 Y CA 1.927 60.106 58.100 0.132 0.000 1.164 171 Y CB -0.342 38.288 38.460 0.283 0.000 0.982 171 Y HN 0.239 nan 8.280 nan 0.000 0.515 172 R N 0.408 121.092 120.500 0.306 0.000 2.070 172 R HA -0.189 -6.683 4.340 -18.055 0.000 0.233 172 R C 1.856 178.192 176.300 0.060 0.000 1.137 172 R CA 2.123 58.388 56.100 0.276 0.000 0.945 172 R CB -0.475 29.953 30.300 0.213 0.000 0.845 172 R HN 0.450 nan 8.270 nan 0.000 0.430 173 N N -0.579 118.104 118.700 -0.028 0.000 2.166 173 N HA -0.114 -6.208 4.740 -18.055 0.000 0.186 173 N C 1.569 176.932 175.510 -0.244 0.000 1.019 173 N CA 1.572 54.562 53.050 -0.101 0.000 0.856 173 N CB 0.049 38.476 38.487 -0.100 0.000 0.993 173 N HN 0.174 nan 8.380 nan 0.000 0.426 174 S N -0.356 115.057 115.700 -0.479 0.000 2.388 174 S HA 0.091 -6.272 4.470 -18.055 0.000 0.223 174 S C 1.143 175.137 174.600 -1.011 0.000 1.034 174 S CA 0.730 58.400 58.200 -0.885 0.000 0.963 174 S CB 0.030 62.348 63.200 -1.470 0.000 0.827 174 S HN 0.304 nan 8.310 nan 0.000 0.481 175 F N -1.102 118.576 119.950 -0.453 0.000 2.752 175 F HA 0.435 -5.873 4.527 -18.057 0.000 0.310 175 F C 0.301 175.536 175.800 -0.941 0.000 1.097 175 F CA -0.310 57.258 58.000 -0.719 0.000 1.238 175 F CB 0.508 38.901 39.000 -1.012 0.000 1.061 175 F HN 0.040 nan 8.300 nan 0.000 0.591 176 F N 0.044 119.873 119.950 -0.202 0.000 2.790 176 F HA 0.223 -6.085 4.527 -18.058 0.000 0.371 176 F C 0.454 176.164 175.800 -0.150 0.000 1.293 176 F CA -0.836 56.802 58.000 -0.603 0.000 1.205 176 F CB -0.079 38.760 39.000 -0.268 0.000 1.047 176 F HN -0.180 nan 8.300 nan 0.000 0.510 177 N N 2.782 121.553 118.700 0.118 0.000 2.412 177 N HA -0.011 -6.104 4.740 -18.055 0.000 0.258 177 N C -1.720 174.009 175.510 0.366 0.000 1.236 177 N CA -0.764 52.403 53.050 0.195 0.000 0.882 177 N CB 1.366 39.907 38.487 0.090 0.000 1.066 177 N HN 0.015 nan 8.380 nan 0.000 0.465 178 P HA -0.108 nan 4.420 nan 0.000 0.218 178 P C 0.599 178.000 177.300 0.168 0.000 1.146 178 P CA 1.240 64.465 63.100 0.208 0.000 0.813 178 P CB 0.166 31.924 31.700 0.097 0.000 0.778 179 A N -0.860 122.039 122.820 0.132 0.000 2.119 179 A HA -0.092 -6.605 4.320 -18.055 0.000 0.217 179 A C 1.669 179.308 177.584 0.092 0.000 1.153 179 A CA 1.250 53.339 52.037 0.087 0.000 0.692 179 A CB -0.717 18.316 19.000 0.054 0.000 0.799 179 A HN 0.161 nan 8.150 nan 0.000 0.458 180 N N -1.834 116.953 118.700 0.145 0.000 2.234 180 N HA 0.061 -6.032 4.740 -18.055 0.000 0.227 180 N C 0.711 176.105 175.510 -0.193 0.000 1.151 180 N CA -0.131 52.964 53.050 0.075 0.000 0.865 180 N CB 0.004 38.601 38.487 0.184 0.000 1.066 180 N HN 0.562 nan 8.380 nan 0.000 0.515 181 Y N 2.016 122.137 120.300 -0.299 0.000 2.193 181 Y HA -0.180 -6.463 4.550 -18.055 0.000 0.285 181 Y C 2.234 177.885 175.900 -0.416 0.000 1.166 181 Y CA 1.918 59.688 58.100 -0.550 0.000 1.181 181 Y CB -0.418 37.949 38.460 -0.155 0.000 0.976 181 Y HN 0.095 nan 8.280 nan 0.000 0.520 182 G N -0.895 107.795 108.800 -0.183 0.000 2.498 182 G HA2 -0.208 -7.082 3.960 -18.055 0.000 0.219 182 G HA3 -0.208 -7.082 3.960 -18.055 0.000 0.219 182 G C 1.335 176.091 174.900 -0.241 0.000 1.119 182 G CA 0.963 45.956 45.100 -0.178 0.000 0.766 182 G HN 0.523 nan 8.290 nan 0.000 0.552 183 Q N -0.998 118.635 119.800 -0.277 0.000 2.263 183 Q HA 0.058 -6.435 4.340 -18.055 0.000 0.196 183 Q C 2.279 178.181 176.000 -0.163 0.000 0.965 183 Q CA 1.118 56.821 55.803 -0.167 0.000 0.851 183 Q CB 0.025 28.729 28.738 -0.057 0.000 0.948 183 Q HN 0.824 nan 8.270 nan 0.000 0.516 184 H N -1.943 117.080 119.070 -0.079 0.000 2.465 184 H HA 0.308 -5.969 4.556 -18.055 0.000 0.289 184 H C 1.194 176.429 175.328 -0.156 0.000 1.022 184 H CA 0.841 56.866 56.048 -0.039 0.000 1.340 184 H CB -0.243 29.589 29.762 0.115 0.000 1.437 184 H HN 0.322 nan 8.280 nan 0.000 0.539 185 G N 0.375 108.823 108.800 -0.587 0.000 2.168 185 G HA2 -0.304 -7.177 3.960 -18.055 0.000 0.257 185 G HA3 -0.304 -7.177 3.960 -18.055 0.000 0.257 185 G C -0.016 174.763 174.900 -0.201 0.000 0.997 185 G CA 0.720 45.336 45.100 -0.807 0.000 0.708 185 G HN 0.670 nan 8.290 nan 0.000 0.520 186 T N 0.686 115.445 114.554 0.343 0.000 2.758 186 T HA 0.681 -5.802 4.350 -18.055 0.000 0.285 186 T C 0.277 175.161 174.700 0.307 0.000 0.981 186 T CA 0.417 62.639 62.100 0.204 0.000 0.965 186 T CB 1.815 70.615 68.868 -0.113 0.000 0.927 186 T HN 1.253 nan 8.240 nan 0.000 0.448 187 A N 3.700 126.648 122.820 0.212 0.000 2.253 187 A HA 0.664 -5.850 4.320 -18.055 0.000 0.316 187 A C -0.195 177.413 177.584 0.040 0.000 1.327 187 A CA -0.594 51.548 52.037 0.174 0.000 0.917 187 A CB 0.291 19.379 19.000 0.148 0.000 1.162 187 A HN 0.691 nan 8.150 nan 0.000 0.535 188 V N 2.034 121.968 119.914 0.034 0.000 2.435 188 V HA 0.773 -5.940 4.120 -18.055 0.000 0.290 188 V C 0.477 176.625 176.094 0.089 0.000 1.030 188 V CA 0.033 62.328 62.300 -0.007 0.000 0.881 188 V CB 1.083 32.873 31.823 -0.055 0.000 0.983 188 V HN 1.182 nan 8.190 nan 0.000 0.445 189 A N 3.407 126.280 122.820 0.088 0.000 2.527 189 A HA 0.990 -5.524 4.320 -18.055 0.000 0.293 189 A C -0.206 177.459 177.584 0.134 0.000 1.117 189 A CA -0.453 51.692 52.037 0.180 0.000 0.723 189 A CB 2.210 21.380 19.000 0.284 0.000 1.313 189 A HN 0.878 nan 8.150 nan 0.000 0.411 190 T N -1.436 113.227 114.554 0.181 0.000 2.887 190 T HA 0.738 -5.745 4.350 -18.055 0.000 0.288 190 T C -0.400 174.410 174.700 0.183 0.000 1.021 190 T CA -0.274 61.893 62.100 0.111 0.000 1.000 190 T CB 1.032 69.933 68.868 0.055 0.000 1.034 190 T HN 1.873 nan 8.240 nan 0.000 0.467 191 V N 0.060 120.028 119.914 0.090 0.000 2.588 191 V HA 0.800 -5.913 4.120 -18.055 0.000 0.304 191 V C -0.793 175.394 176.094 0.155 0.000 1.042 191 V CA -1.319 61.091 62.300 0.183 0.000 0.877 191 V CB 1.477 33.287 31.823 -0.022 0.000 0.996 191 V HN 0.990 nan 8.190 nan 0.000 0.425 192 R N 3.147 123.801 120.500 0.257 0.000 2.360 192 R HA 0.919 -5.575 4.340 -18.055 0.000 0.318 192 R C -0.444 176.041 176.300 0.309 0.000 0.950 192 R CA -0.156 56.073 56.100 0.215 0.000 0.837 192 R CB 2.049 32.444 30.300 0.159 0.000 1.165 192 R HN 1.207 nan 8.270 nan 0.000 0.458 193 A N 1.459 124.453 122.820 0.291 0.000 2.612 193 A HA 0.887 -5.626 4.320 -18.055 0.000 0.293 193 A C -1.029 176.690 177.584 0.226 0.000 1.075 193 A CA -0.520 51.690 52.037 0.288 0.000 0.680 193 A CB 2.104 21.307 19.000 0.339 0.000 1.279 193 A HN 0.758 nan 8.150 nan 0.000 0.411 194 G N -0.514 108.401 108.800 0.191 0.000 2.721 194 G HA2 0.533 -6.341 3.960 -18.055 0.000 0.296 194 G HA3 0.533 -6.341 3.960 -18.055 0.000 0.296 194 G C -0.696 174.272 174.900 0.114 0.000 1.383 194 G CA -0.008 45.182 45.100 0.151 0.000 0.788 194 G HN 1.349 nan 8.290 nan 0.000 0.500 195 N N -1.272 117.468 118.700 0.067 0.000 2.725 195 N HA -0.160 -6.253 4.740 -18.055 0.000 0.251 195 N C 0.034 175.713 175.510 0.282 0.000 1.031 195 N CA 0.887 53.962 53.050 0.043 0.000 0.720 195 N CB -1.303 37.000 38.487 -0.306 0.000 0.930 195 N HN 0.448 nan 8.380 nan 0.000 0.543 196 V N 1.500 121.568 119.914 0.257 0.000 2.498 196 V HA 0.469 -6.244 4.120 -18.055 0.000 0.279 196 V C 1.085 177.340 176.094 0.268 0.000 1.048 196 V CA -0.485 61.964 62.300 0.249 0.000 0.967 196 V CB 1.181 33.134 31.823 0.216 0.000 0.988 196 V HN 0.300 nan 8.190 nan 0.000 0.473 197 I N 1.808 122.477 120.570 0.165 0.000 2.934 197 I HA 1.106 -5.557 4.170 -18.055 0.000 0.306 197 I C 0.065 176.106 176.117 -0.127 0.000 1.110 197 I CA -0.685 60.610 61.300 -0.008 0.000 1.019 197 I CB 2.544 40.481 38.000 -0.105 0.000 1.227 197 I HN 0.758 nan 8.210 nan 0.000 0.434 198 G N 1.318 110.007 108.800 -0.185 0.000 2.316 198 G HA2 0.468 -6.405 3.960 -18.055 0.000 0.296 198 G HA3 0.468 -6.405 3.960 -18.055 0.000 0.296 198 G C -0.891 173.839 174.900 -0.284 0.000 1.399 198 G CA -0.329 44.560 45.100 -0.351 0.000 0.833 198 G HN 1.024 nan 8.290 nan 0.000 0.565 199 G N -1.454 107.121 108.800 -0.374 0.000 2.491 199 G HA2 0.568 -6.305 3.960 -18.055 0.000 0.242 199 G HA3 0.568 -6.305 3.960 -18.055 0.000 0.242 199 G C 1.285 175.479 174.900 -1.177 0.000 1.266 199 G CA 1.351 45.942 45.100 -0.848 0.000 0.844 199 G HN 2.351 nan 8.290 nan 0.000 0.571 200 G N 0.951 108.819 108.800 -1.555 0.000 2.157 200 G HA2 -0.230 -7.103 3.960 -18.055 0.000 0.239 200 G HA3 -0.230 -7.103 3.960 -18.055 0.000 0.239 200 G C 0.098 174.550 174.900 -0.747 0.000 0.982 200 G CA 0.400 44.800 45.100 -1.167 0.000 0.650 200 G HN 0.991 nan 8.290 nan 0.000 0.527 201 D N -0.276 119.501 120.400 -1.039 0.000 2.329 201 D HA 0.481 -5.713 4.640 -18.055 0.000 0.232 201 D C 0.595 176.397 176.300 -0.830 0.000 1.088 201 D CA -0.745 52.617 54.000 -1.063 0.000 0.835 201 D CB 0.110 39.812 40.800 -1.829 0.000 1.078 201 D HN 0.184 nan 8.370 nan 0.000 0.495 202 W N 3.309 124.439 121.300 -0.284 0.000 2.862 202 W HA 0.429 -5.743 4.660 -18.055 0.000 0.426 202 W C 0.021 176.447 176.519 -0.155 0.000 0.950 202 W CA -0.813 56.416 57.345 -0.194 0.000 2.150 202 W CB -0.012 29.366 29.460 -0.137 0.000 1.161 202 W HN 0.437 nan 8.180 nan 0.000 0.696 203 A N 1.359 124.143 122.820 -0.061 0.000 2.440 203 A HA 0.381 -6.132 4.320 -18.055 0.000 0.251 203 A C 0.153 177.708 177.584 -0.048 0.000 1.089 203 A CA 0.044 52.051 52.037 -0.049 0.000 0.779 203 A CB 0.459 19.399 19.000 -0.100 0.000 1.022 203 A HN 0.239 nan 8.150 nan 0.000 0.492 204 L N 1.542 122.755 121.223 -0.017 0.000 2.466 204 L HA 0.202 -6.292 4.340 -18.055 0.000 0.257 204 L C 0.593 177.442 176.870 -0.036 0.000 1.189 204 L CA -0.102 54.727 54.840 -0.017 0.000 0.813 204 L CB 0.233 42.292 42.059 0.001 0.000 1.118 204 L HN 0.887 nan 8.230 nan 0.000 0.471 205 D N -0.733 119.646 120.400 -0.036 0.000 2.978 205 D HA -0.204 -6.398 4.640 -18.055 0.000 0.205 205 D C 0.355 176.629 176.300 -0.043 0.000 1.093 205 D CA 1.034 55.014 54.000 -0.033 0.000 1.006 205 D CB -0.590 40.199 40.800 -0.018 0.000 1.116 205 D HN 0.419 nan 8.370 nan 0.000 0.419 206 R N 0.629 121.085 120.500 -0.074 0.000 2.265 206 R HA 0.315 -6.179 4.340 -18.055 0.000 0.314 206 R C 1.442 177.662 176.300 -0.134 0.000 1.053 206 R CA -0.462 55.585 56.100 -0.089 0.000 0.931 206 R CB 0.450 30.664 30.300 -0.144 0.000 1.024 206 R HN -0.007 nan 8.270 nan 0.000 0.457 207 I N 4.756 125.261 120.570 -0.108 0.000 2.053 207 I HA -0.325 -6.988 4.170 -18.055 0.000 0.236 207 I C 1.376 177.297 176.117 -0.327 0.000 1.038 207 I CA 1.846 63.033 61.300 -0.188 0.000 1.304 207 I CB -0.319 37.585 38.000 -0.159 0.000 1.023 207 I HN 0.581 nan 8.210 nan 0.000 0.395 208 V N 1.553 121.196 119.914 -0.451 0.000 2.252 208 V HA -0.244 -6.957 4.120 -18.055 0.000 0.249 208 V C -0.044 175.784 176.094 -0.445 0.000 1.056 208 V CA 2.854 64.858 62.300 -0.493 0.000 1.022 208 V CB -2.312 29.188 31.823 -0.539 0.000 0.641 208 V HN 0.368 nan 8.190 nan 0.000 0.445 209 P HA -0.126 nan 4.420 nan 0.000 0.216 209 P C 1.291 178.403 177.300 -0.314 0.000 1.150 209 P CA 1.481 64.341 63.100 -0.399 0.000 0.837 209 P CB -0.052 31.434 31.700 -0.358 0.000 0.786 210 D N -0.849 119.390 120.400 -0.267 0.000 2.144 210 D HA -0.089 -6.282 4.640 -18.055 0.000 0.200 210 D C 1.980 178.095 176.300 -0.309 0.000 0.978 210 D CA 0.996 54.865 54.000 -0.217 0.000 0.833 210 D CB -0.354 40.345 40.800 -0.167 0.000 0.961 210 D HN 0.195 nan 8.370 nan 0.000 0.470 211 I N 0.831 121.142 120.570 -0.432 0.000 2.226 211 I HA -0.241 -6.904 4.170 -18.055 0.000 0.245 211 I C 2.427 177.994 176.117 -0.918 0.000 1.100 211 I CA 0.702 61.600 61.300 -0.669 0.000 1.374 211 I CB -0.145 37.419 38.000 -0.726 0.000 1.057 211 I HN -0.019 nan 8.210 nan 0.000 0.413 212 L N 0.106 120.907 121.223 -0.703 0.000 2.093 212 L HA -0.173 -6.666 4.340 -18.055 0.000 0.208 212 L C 2.716 179.382 176.870 -0.340 0.000 1.085 212 L CA 1.017 55.471 54.840 -0.643 0.000 0.755 212 L CB -0.546 41.035 42.059 -0.797 0.000 0.904 212 L HN 0.178 nan 8.230 nan 0.000 0.435 213 R N 0.581 120.951 120.500 -0.216 0.000 2.105 213 R HA -0.165 -6.658 4.340 -18.055 0.000 0.239 213 R C 2.239 178.524 176.300 -0.024 0.000 1.135 213 R CA 1.538 57.632 56.100 -0.010 0.000 0.967 213 R CB -0.264 30.034 30.300 -0.003 0.000 0.861 213 R HN 0.341 nan 8.270 nan 0.000 0.442 214 A N -0.140 122.597 122.820 -0.138 0.000 1.872 214 A HA -0.043 -6.556 4.320 -18.055 0.000 0.214 214 A C 2.148 179.734 177.584 0.003 0.000 1.187 214 A CA 1.160 53.157 52.037 -0.066 0.000 0.614 214 A CB -0.798 18.143 19.000 -0.099 0.000 0.826 214 A HN 0.423 nan 8.150 nan 0.000 0.442 215 F N 0.766 120.460 119.950 -0.427 0.000 2.065 215 F HA -0.280 -6.585 4.527 -18.054 0.000 0.298 215 F C 2.692 178.202 175.800 -0.483 0.000 1.112 215 F CA 1.382 58.876 58.000 -0.845 0.000 1.212 215 F CB -0.306 37.566 39.000 -1.881 0.000 0.975 215 F HN 0.510 nan 8.300 nan 0.000 0.476 216 E N 0.715 120.938 120.200 0.038 0.000 2.267 216 E HA -0.255 -6.739 4.350 -18.055 0.000 0.197 216 E C 1.252 178.005 176.600 0.254 0.000 0.998 216 E CA 1.209 57.844 56.400 0.391 0.000 0.830 216 E CB -0.506 29.527 29.700 0.556 0.000 0.751 216 E HN 0.561 nan 8.360 nan 0.000 0.491 217 Q N 0.424 120.316 119.800 0.153 0.000 2.222 217 Q HA 0.160 -6.333 4.340 -18.055 0.000 0.206 217 Q C -0.263 175.791 176.000 0.091 0.000 0.877 217 Q CA 0.039 55.911 55.803 0.115 0.000 0.958 217 Q CB 0.623 29.414 28.738 0.088 0.000 1.075 217 Q HN 0.150 nan 8.270 nan 0.000 0.483 218 S N 1.342 117.102 115.700 0.101 0.000 3.405 218 S HA -0.245 -6.608 4.470 -18.055 0.000 0.378 218 S C -0.064 174.565 174.600 0.048 0.000 1.012 218 S CA 0.993 59.239 58.200 0.076 0.000 1.144 218 S CB -1.049 62.209 63.200 0.096 0.000 0.903 218 S HN 0.604 nan 8.310 nan 0.000 0.470 219 Q N 0.971 120.800 119.800 0.048 0.000 2.353 219 Q HA 0.436 -6.057 4.340 -18.055 0.000 0.268 219 Q C -2.662 173.374 176.000 0.059 0.000 1.045 219 Q CA -2.476 53.353 55.803 0.042 0.000 0.811 219 Q CB 1.830 30.590 28.738 0.037 0.000 1.305 219 Q HN 0.090 nan 8.270 nan 0.000 0.447 220 P HA -0.089 nan 4.420 nan 0.000 0.265 220 P C -0.659 176.691 177.300 0.083 0.000 1.193 220 P CA 0.054 63.203 63.100 0.081 0.000 0.765 220 P CB 0.892 32.612 31.700 0.033 0.000 0.823 221 V N 5.638 125.627 119.914 0.126 0.000 2.432 221 V HA 0.292 -6.422 4.120 -18.055 0.000 0.275 221 V C 0.094 176.246 176.094 0.097 0.000 1.043 221 V CA -0.832 61.504 62.300 0.059 0.000 0.925 221 V CB 0.247 32.049 31.823 -0.035 0.000 0.985 221 V HN 0.329 nan 8.190 nan 0.000 0.466 222 I N 8.357 128.959 120.570 0.052 0.000 2.307 222 I HA 0.361 -6.302 4.170 -18.055 0.000 0.289 222 I C 0.408 176.552 176.117 0.046 0.000 1.021 222 I CA -0.399 60.940 61.300 0.065 0.000 1.224 222 I CB 1.133 39.156 38.000 0.038 0.000 1.376 222 I HN 0.609 nan 8.210 nan 0.000 0.470 223 I N 3.387 124.000 120.570 0.072 0.000 2.581 223 I HA 0.362 -6.301 4.170 -18.055 0.000 0.288 223 I C 0.686 176.829 176.117 0.043 0.000 1.047 223 I CA -0.340 60.980 61.300 0.034 0.000 1.374 223 I CB 0.985 38.998 38.000 0.022 0.000 1.423 223 I HN 0.643 nan 8.210 nan 0.000 0.549 224 R N 2.397 122.915 120.500 0.029 0.000 2.279 224 R HA 0.135 -6.358 4.340 -18.055 0.000 0.195 224 R C -0.254 176.076 176.300 0.051 0.000 0.905 224 R CA 0.121 56.243 56.100 0.037 0.000 1.044 224 R CB 0.046 30.360 30.300 0.023 0.000 1.056 224 R HN 0.825 nan 8.270 nan 0.000 0.535 225 N N 0.941 119.671 118.700 0.050 0.000 2.790 225 N HA 0.117 -5.976 4.740 -18.055 0.000 0.256 225 N C -2.332 173.221 175.510 0.072 0.000 1.409 225 N CA -1.549 51.545 53.050 0.075 0.000 0.799 225 N CB 1.421 39.942 38.487 0.057 0.000 1.170 225 N HN -0.123 nan 8.380 nan 0.000 0.507 226 P HA -0.111 nan 4.420 nan 0.000 0.220 226 P C 0.216 177.427 177.300 -0.148 0.000 1.148 226 P CA 1.333 64.401 63.100 -0.053 0.000 0.803 226 P CB 0.223 31.865 31.700 -0.096 0.000 0.782 227 H N -0.288 118.787 119.070 0.008 0.000 2.563 227 H HA 0.410 -5.868 4.556 -18.057 0.000 0.264 227 H C 0.991 176.317 175.328 -0.003 0.000 0.957 227 H CA -0.005 56.047 56.048 0.006 0.000 1.173 227 H CB -0.604 29.165 29.762 0.012 0.000 1.420 227 H HN 0.131 nan 8.280 nan 0.000 0.551 228 A N 1.228 124.109 122.820 0.103 0.000 2.524 228 A HA 0.288 -6.225 4.320 -18.055 0.000 0.250 228 A C -0.249 177.324 177.584 -0.019 0.000 1.078 228 A CA 0.063 52.123 52.037 0.040 0.000 0.761 228 A CB -0.547 18.477 19.000 0.040 0.000 1.012 228 A HN 0.248 nan 8.150 nan 0.000 0.500 229 I N 3.222 123.710 120.570 -0.137 0.000 2.404 229 I HA 0.502 -6.162 4.170 -18.055 0.000 0.293 229 I C 0.209 175.924 176.117 -0.669 0.000 0.992 229 I CA -0.134 60.948 61.300 -0.364 0.000 1.149 229 I CB 1.652 39.340 38.000 -0.520 0.000 1.315 229 I HN 0.564 nan 8.210 nan 0.000 0.446 230 R N 6.161 126.266 120.500 -0.659 0.000 2.673 230 R HA 0.446 -6.048 4.340 -18.055 0.000 0.281 230 R C -2.670 173.118 176.300 -0.853 0.000 0.991 230 R CA -2.110 53.458 56.100 -0.887 0.000 0.896 230 R CB 1.850 31.363 30.300 -1.312 0.000 1.201 230 R HN 0.227 nan 8.270 nan 0.000 0.457 231 P HA 0.062 nan 4.420 nan 0.000 0.237 231 P C -0.550 176.668 177.300 -0.138 0.000 1.788 231 P CA -0.289 62.700 63.100 -0.185 0.000 1.061 231 P CB -0.379 31.347 31.700 0.043 0.000 1.967 232 W N 2.857 124.182 121.300 0.041 0.000 2.193 232 W HA 0.169 -5.996 4.660 -18.042 0.000 0.338 232 W C 1.036 177.618 176.519 0.106 0.000 1.310 232 W CA -0.034 57.344 57.345 0.054 0.000 1.243 232 W CB 0.446 29.916 29.460 0.017 0.000 1.165 232 W HN 0.327 nan 8.180 nan 0.000 0.566 233 Q N 1.600 121.629 119.800 0.381 0.000 2.353 233 Q HA 0.229 -6.264 4.340 -18.055 0.000 0.275 233 Q C -0.864 175.294 176.000 0.263 0.000 1.029 233 Q CA -1.179 54.811 55.803 0.311 0.000 0.848 233 Q CB 1.717 30.621 28.738 0.277 0.000 1.390 233 Q HN 0.508 nan 8.270 nan 0.000 0.401 234 H N 2.037 121.222 119.070 0.191 0.000 2.897 234 H HA -0.001 -6.279 4.556 -18.056 0.000 0.347 234 H C 0.920 176.200 175.328 -0.080 0.000 1.068 234 H CA 0.914 57.020 56.048 0.097 0.000 1.426 234 H CB 1.869 31.778 29.762 0.245 0.000 1.410 234 H HN 0.695 nan 8.280 nan 0.000 0.597 235 V N 6.116 125.771 119.914 -0.431 0.000 2.453 235 V HA -0.257 -6.970 4.120 -18.055 0.000 0.252 235 V C 2.234 178.087 176.094 -0.402 0.000 1.068 235 V CA 1.980 64.007 62.300 -0.455 0.000 1.070 235 V CB -0.482 30.798 31.823 -0.904 0.000 0.664 235 V HN 0.732 nan 8.190 nan 0.000 0.461 236 L N -0.363 120.668 121.223 -0.319 0.000 2.291 236 L HA -0.058 -6.551 4.340 -18.055 0.000 0.214 236 L C 2.658 179.176 176.870 -0.587 0.000 1.120 236 L CA 1.062 55.536 54.840 -0.611 0.000 0.799 236 L CB -0.643 40.649 42.059 -1.278 0.000 0.925 236 L HN 0.385 nan 8.230 nan 0.000 0.446 237 E N 0.794 120.827 120.200 -0.278 0.000 2.017 237 E HA -0.168 -6.651 4.350 -18.055 0.000 0.193 237 E C -0.428 176.193 176.600 0.036 0.000 0.997 237 E CA 1.423 57.864 56.400 0.068 0.000 0.804 237 E CB -1.461 28.397 29.700 0.263 0.000 0.757 237 E HN 0.430 nan 8.360 nan 0.000 0.448 238 P HA -0.095 nan 4.420 nan 0.000 0.219 238 P C 1.700 178.234 177.300 -1.277 0.000 1.150 238 P CA 0.882 63.592 63.100 -0.652 0.000 0.814 238 P CB 0.013 31.431 31.700 -0.470 0.000 0.787 239 L N 1.051 121.709 121.223 -0.942 0.000 2.079 239 L HA -0.160 -6.653 4.340 -18.055 0.000 0.210 239 L C 2.876 179.312 176.870 -0.723 0.000 1.081 239 L CA 2.362 56.673 54.840 -0.881 0.000 0.752 239 L CB -1.824 39.993 42.059 -0.402 0.000 0.896 239 L HN 0.097 nan 8.230 nan 0.000 0.433 240 S N -1.232 114.213 115.700 -0.425 0.000 2.382 240 S HA -0.118 -6.482 4.470 -18.055 0.000 0.228 240 S C 2.166 176.605 174.600 -0.269 0.000 1.027 240 S CA 0.953 58.998 58.200 -0.258 0.000 0.991 240 S CB -1.237 62.140 63.200 0.296 0.000 0.823 240 S HN 0.394 nan 8.310 nan 0.000 0.469 241 G N 0.210 108.676 108.800 -0.558 0.000 2.402 241 G HA2 -0.075 -6.948 3.960 -18.055 0.000 0.216 241 G HA3 -0.075 -6.948 3.960 -18.055 0.000 0.216 241 G C 1.286 175.710 174.900 -0.793 0.000 1.162 241 G CA 0.684 45.080 45.100 -1.173 0.000 0.777 241 G HN 0.664 nan 8.290 nan 0.000 0.539 242 Y N 0.324 120.147 120.300 -0.796 0.000 2.181 242 Y HA -0.071 -6.358 4.550 -18.062 0.000 0.288 242 Y C 2.818 178.670 175.900 -0.080 0.000 1.146 242 Y CA 0.221 58.121 58.100 -0.334 0.000 1.164 242 Y CB -0.215 38.117 38.460 -0.214 0.000 0.982 242 Y HN 0.084 nan 8.280 nan 0.000 0.515 243 L N -0.701 120.458 121.223 -0.106 0.000 2.056 243 L HA -0.242 -6.736 4.340 -18.055 0.000 0.207 243 L C 2.464 179.405 176.870 0.119 0.000 1.078 243 L CA 0.666 55.479 54.840 -0.045 0.000 0.749 243 L CB -0.554 41.157 42.059 -0.580 0.000 0.901 243 L HN 0.242 nan 8.230 nan 0.000 0.433 244 L N -0.143 121.053 121.223 -0.046 0.000 2.046 244 L HA -0.217 -6.711 4.340 -18.055 0.000 0.208 244 L C 2.329 179.109 176.870 -0.149 0.000 1.077 244 L CA 1.638 56.442 54.840 -0.060 0.000 0.747 244 L CB -0.525 41.530 42.059 -0.006 0.000 0.896 244 L HN 0.136 nan 8.230 nan 0.000 0.432 245 L N -0.093 121.036 121.223 -0.157 0.000 2.046 245 L HA -0.076 -6.570 4.340 -18.055 0.000 0.208 245 L C 2.516 179.277 176.870 -0.181 0.000 1.077 245 L CA 2.090 56.766 54.840 -0.272 0.000 0.747 245 L CB -1.167 40.736 42.059 -0.261 0.000 0.896 245 L HN 0.281 nan 8.230 nan 0.000 0.432 246 A N -1.073 121.750 122.820 0.005 0.000 1.908 246 A HA -0.312 -6.825 4.320 -18.055 0.000 0.218 246 A C 2.338 179.893 177.584 -0.048 0.000 1.181 246 A CA 2.018 54.098 52.037 0.072 0.000 0.627 246 A CB -0.750 18.504 19.000 0.423 0.000 0.818 246 A HN 0.668 nan 8.150 nan 0.000 0.445 247 Q N -0.756 118.908 119.800 -0.228 0.000 2.084 247 Q HA -0.192 -6.685 4.340 -18.055 0.000 0.202 247 Q C 1.881 177.580 176.000 -0.501 0.000 0.978 247 Q CA 1.517 56.851 55.803 -0.781 0.000 0.844 247 Q CB -0.038 28.147 28.738 -0.922 0.000 0.898 247 Q HN 0.452 nan 8.270 nan 0.000 0.426 248 K N 0.346 120.483 120.400 -0.438 0.000 2.057 248 K HA -0.108 -6.622 4.320 -18.055 0.000 0.206 248 K C 2.115 178.541 176.600 -0.290 0.000 1.050 248 K CA 0.854 56.818 56.287 -0.538 0.000 0.935 248 K CB -0.338 31.502 32.500 -1.100 0.000 0.715 248 K HN 0.297 nan 8.250 nan 0.000 0.439 249 L N -0.452 120.673 121.223 -0.162 0.000 2.046 249 L HA -0.198 -6.691 4.340 -18.055 0.000 0.208 249 L C 2.528 179.440 176.870 0.070 0.000 1.077 249 L CA 1.273 56.122 54.840 0.015 0.000 0.747 249 L CB -0.495 41.579 42.059 0.025 0.000 0.896 249 L HN 0.106 nan 8.230 nan 0.000 0.432 250 Y N 0.842 121.116 120.300 -0.044 0.000 2.109 250 Y HA -0.303 -6.588 4.550 -18.057 0.000 0.285 250 Y C 3.007 178.941 175.900 0.056 0.000 1.131 250 Y CA 2.335 60.461 58.100 0.044 0.000 1.121 250 Y CB -0.183 38.356 38.460 0.133 0.000 0.987 250 Y HN 0.271 nan 8.280 nan 0.000 0.495 251 T N -2.930 111.775 114.554 0.252 0.000 2.851 251 T HA -0.091 -6.574 4.350 -18.055 0.000 0.262 251 T C 1.379 176.124 174.700 0.075 0.000 1.043 251 T CA 1.474 63.677 62.100 0.171 0.000 1.140 251 T CB -0.339 68.574 68.868 0.074 0.000 0.872 251 T HN 0.248 nan 8.240 nan 0.000 0.446 252 D N 1.090 121.516 120.400 0.043 0.000 2.262 252 D HA 0.362 -5.831 4.640 -18.055 0.000 0.212 252 D C 1.519 177.819 176.300 0.001 0.000 0.964 252 D CA 1.267 55.316 54.000 0.081 0.000 0.875 252 D CB 0.159 41.102 40.800 0.239 0.000 0.996 252 D HN 0.701 nan 8.370 nan 0.000 0.497 253 G N 0.613 109.397 108.800 -0.028 0.000 2.445 253 G HA2 -0.125 -6.998 3.960 -18.055 0.000 0.212 253 G HA3 -0.125 -6.998 3.960 -18.055 0.000 0.212 253 G C 0.945 175.714 174.900 -0.218 0.000 1.217 253 G CA 0.484 45.385 45.100 -0.333 0.000 1.002 253 G HN 0.340 nan 8.290 nan 0.000 0.574 254 A N -0.130 122.403 122.820 -0.479 0.000 2.084 254 A HA 0.014 -6.499 4.320 -18.055 0.000 0.221 254 A C 2.046 179.592 177.584 -0.064 0.000 1.161 254 A CA 2.645 54.586 52.037 -0.161 0.000 0.653 254 A CB -0.626 18.289 19.000 -0.142 0.000 0.802 254 A HN 1.213 nan 8.150 nan 0.000 0.457 255 E N -1.378 118.749 120.200 -0.122 0.000 2.219 255 E HA -0.230 -6.714 4.350 -18.055 0.000 0.198 255 E C 0.809 177.237 176.600 -0.287 0.000 0.998 255 E CA 1.460 57.720 56.400 -0.232 0.000 0.818 255 E CB -0.209 29.281 29.700 -0.349 0.000 0.741 255 E HN 0.808 nan 8.360 nan 0.000 0.477 256 Y N -0.929 119.452 120.300 0.134 0.000 2.507 256 Y HA 0.394 -5.892 4.550 -18.061 0.000 0.254 256 Y C 0.644 176.769 175.900 0.375 0.000 1.171 256 Y CA 0.033 58.329 58.100 0.326 0.000 1.238 256 Y CB 0.784 39.332 38.460 0.147 0.000 1.148 256 Y HN 0.024 nan 8.280 nan 0.000 0.525 257 A N 1.425 124.423 122.820 0.296 0.000 3.026 257 A HA 0.343 -6.170 4.320 -18.055 0.000 0.272 257 A C 0.067 177.770 177.584 0.199 0.000 1.782 257 A CA 0.088 52.269 52.037 0.240 0.000 1.451 257 A CB -0.821 18.276 19.000 0.161 0.000 1.081 257 A HN 0.504 nan 8.150 nan 0.000 0.611 258 E N 0.059 120.426 120.200 0.278 0.000 2.350 258 E HA 0.594 -5.889 4.350 -18.055 0.000 0.243 258 E C 0.110 176.731 176.600 0.035 0.000 0.959 258 E CA -1.102 55.325 56.400 0.046 0.000 0.883 258 E CB 0.671 30.261 29.700 -0.183 0.000 1.820 258 E HN 0.406 nan 8.360 nan 0.000 0.441 259 G N 0.045 108.729 108.800 -0.192 0.000 2.389 259 G HA2 0.499 -6.374 3.960 -18.055 0.000 0.317 259 G HA3 0.499 -6.374 3.960 -18.055 0.000 0.317 259 G C -1.654 173.014 174.900 -0.387 0.000 1.137 259 G CA -0.385 44.646 45.100 -0.115 0.000 0.870 259 G HN 0.268 nan 8.290 nan 0.000 0.496 260 W N 0.040 121.332 121.300 -0.012 0.000 2.957 260 W HA 0.373 -5.796 4.660 -18.049 0.000 0.336 260 W C -0.148 176.228 176.519 -0.238 0.000 1.087 260 W CA -0.816 56.441 57.345 -0.146 0.000 1.235 260 W CB 1.540 30.892 29.460 -0.180 0.000 1.399 260 W HN 0.457 nan 8.180 nan 0.000 0.480 261 N N 1.979 120.608 118.700 -0.118 0.000 2.479 261 N HA 0.630 -5.464 4.740 -18.055 0.000 0.285 261 N C -1.480 173.749 175.510 -0.469 0.000 1.075 261 N CA -0.444 52.554 53.050 -0.087 0.000 0.967 261 N CB 1.098 39.613 38.487 0.047 0.000 1.137 261 N HN 0.159 nan 8.380 nan 0.000 0.472 262 F N 0.612 120.591 119.950 0.049 0.000 2.557 262 F HA 0.633 -5.666 4.527 -18.043 0.000 0.316 262 F C 0.658 176.491 175.800 0.056 0.000 1.141 262 F CA -0.563 57.327 58.000 -0.183 0.000 0.922 262 F CB 2.283 41.037 39.000 -0.409 0.000 1.194 262 F HN 0.465 nan 8.300 nan 0.000 0.443 263 G N 2.579 111.609 108.800 0.382 0.000 2.559 263 G HA2 0.637 -6.237 3.960 -18.055 0.000 0.291 263 G HA3 0.637 -6.237 3.960 -18.055 0.000 0.291 263 G C -3.396 171.787 174.900 0.472 0.000 1.424 263 G CA -1.222 44.107 45.100 0.382 0.000 0.786 263 G HN 0.258 nan 8.290 nan 0.000 0.485 264 P HA 0.255 nan 4.420 nan 0.000 0.276 264 P C -0.695 176.753 177.300 0.247 0.000 1.261 264 P CA -0.649 62.630 63.100 0.298 0.000 0.800 264 P CB 1.027 32.878 31.700 0.252 0.000 1.066 265 N N 1.161 119.980 118.700 0.199 0.000 2.518 265 N HA -0.031 -6.124 4.740 -18.055 0.000 0.266 265 N C 0.965 176.568 175.510 0.155 0.000 1.196 265 N CA 0.001 53.147 53.050 0.161 0.000 0.947 265 N CB 0.169 38.728 38.487 0.120 0.000 1.098 265 N HN 0.500 nan 8.380 nan 0.000 0.450 266 D N 2.134 122.622 120.400 0.148 0.000 2.178 266 D HA -0.088 -6.281 4.640 -18.055 0.000 0.201 266 D C 1.450 177.829 176.300 0.132 0.000 0.980 266 D CA 0.928 55.021 54.000 0.156 0.000 0.842 266 D CB 0.100 40.983 40.800 0.138 0.000 0.948 266 D HN 0.639 nan 8.370 nan 0.000 0.472 267 A N -0.025 122.858 122.820 0.106 0.000 2.125 267 A HA -0.147 -6.660 4.320 -18.055 0.000 0.219 267 A C 1.856 179.494 177.584 0.089 0.000 1.156 267 A CA 1.597 53.686 52.037 0.087 0.000 0.671 267 A CB -0.396 18.645 19.000 0.069 0.000 0.794 267 A HN 0.229 nan 8.150 nan 0.000 0.459 268 D N -0.560 119.903 120.400 0.106 0.000 2.349 268 D HA 0.285 -5.908 4.640 -18.055 0.000 0.215 268 D C 0.838 177.202 176.300 0.108 0.000 1.016 268 D CA 0.575 54.641 54.000 0.110 0.000 0.870 268 D CB -0.170 40.711 40.800 0.135 0.000 0.917 268 D HN 0.378 nan 8.370 nan 0.000 0.524 269 A N 0.110 122.991 122.820 0.101 0.000 2.566 269 A HA 0.367 -6.146 4.320 -18.055 0.000 0.245 269 A C 0.147 177.756 177.584 0.042 0.000 1.056 269 A CA 0.432 52.505 52.037 0.059 0.000 0.757 269 A CB 0.045 19.096 19.000 0.085 0.000 0.979 269 A HN 0.222 nan 8.150 nan 0.000 0.508 270 T N 5.296 119.873 114.554 0.039 0.000 2.912 270 T HA 0.645 -5.839 4.350 -18.055 0.000 0.299 270 T C -2.850 171.870 174.700 0.033 0.000 1.052 270 T CA -0.830 61.295 62.100 0.041 0.000 0.996 270 T CB 2.024 70.929 68.868 0.063 0.000 1.070 270 T HN 0.598 nan 8.240 nan 0.000 0.465 271 P HA 0.175 nan 4.420 nan 0.000 0.276 271 P C 1.398 178.683 177.300 -0.026 0.000 1.244 271 P CA -0.567 62.523 63.100 -0.016 0.000 0.801 271 P CB 0.944 32.617 31.700 -0.044 0.000 1.006 272 V N 0.958 120.863 119.914 -0.015 0.000 2.392 272 V HA -0.254 -6.967 4.120 -18.055 0.000 0.249 272 V C 2.353 178.335 176.094 -0.186 0.000 1.059 272 V CA 2.161 64.418 62.300 -0.072 0.000 1.051 272 V CB -1.459 30.342 31.823 -0.037 0.000 0.658 272 V HN 0.592 nan 8.190 nan 0.000 0.455 273 K N 1.019 121.305 120.400 -0.189 0.000 2.063 273 K HA -0.303 -6.816 4.320 -18.055 0.000 0.208 273 K C 2.253 178.656 176.600 -0.328 0.000 1.048 273 K CA 2.299 58.428 56.287 -0.263 0.000 0.928 273 K CB -0.509 31.871 32.500 -0.201 0.000 0.713 273 K HN 0.752 nan 8.250 nan 0.000 0.442 274 N N 0.073 118.638 118.700 -0.224 0.000 2.142 274 N HA -0.132 -6.225 4.740 -18.055 0.000 0.186 274 N C 1.938 177.294 175.510 -0.258 0.000 1.023 274 N CA 1.054 53.979 53.050 -0.209 0.000 0.852 274 N CB -0.023 38.393 38.487 -0.118 0.000 0.998 274 N HN 0.166 nan 8.380 nan 0.000 0.424 275 I N 0.582 121.012 120.570 -0.233 0.000 2.163 275 I HA -0.264 -6.927 4.170 -18.055 0.000 0.243 275 I C 2.182 178.093 176.117 -0.344 0.000 1.085 275 I CA 0.883 62.028 61.300 -0.258 0.000 1.347 275 I CB -0.303 37.533 38.000 -0.272 0.000 1.044 275 I HN 0.048 nan 8.210 nan 0.000 0.408 276 V N 0.747 120.407 119.914 -0.424 0.000 2.287 276 V HA -0.292 -7.005 4.120 -18.055 0.000 0.248 276 V C 2.379 178.092 176.094 -0.635 0.000 1.053 276 V CA 1.989 63.977 62.300 -0.521 0.000 1.027 276 V CB -0.724 30.688 31.823 -0.684 0.000 0.646 276 V HN 0.444 nan 8.190 nan 0.000 0.447 277 E N -0.196 119.521 120.200 -0.805 0.000 2.058 277 E HA -0.291 -6.774 4.350 -18.055 0.000 0.194 277 E C 2.354 178.693 176.600 -0.435 0.000 0.997 277 E CA 1.652 57.612 56.400 -0.733 0.000 0.801 277 E CB -0.217 29.180 29.700 -0.504 0.000 0.746 277 E HN 0.690 nan 8.360 nan 0.000 0.450 278 Q N 0.096 119.626 119.800 -0.450 0.000 2.050 278 Q HA -0.158 -6.651 4.340 -18.055 0.000 0.202 278 Q C 2.259 177.739 176.000 -0.867 0.000 0.980 278 Q CA 1.426 56.813 55.803 -0.693 0.000 0.840 278 Q CB -0.171 28.205 28.738 -0.604 0.000 0.898 278 Q HN 0.353 nan 8.270 nan 0.000 0.424 279 M N 0.003 119.367 119.600 -0.393 0.000 2.159 279 M HA -0.154 -6.508 4.480 -18.055 0.000 0.263 279 M C 2.257 178.699 176.300 0.235 0.000 1.063 279 M CA 1.031 56.340 55.300 0.014 0.000 1.110 279 M CB -0.187 32.462 32.600 0.081 0.000 1.374 279 M HN 0.066 nan 8.290 nan 0.000 0.411 280 V N 0.720 120.701 119.914 0.113 0.000 2.343 280 V HA -0.274 -6.987 4.120 -18.055 0.000 0.247 280 V C 2.185 178.298 176.094 0.032 0.000 1.051 280 V CA 1.804 64.142 62.300 0.064 0.000 1.036 280 V CB -0.659 31.272 31.823 0.180 0.000 0.654 280 V HN 0.460 nan 8.190 nan 0.000 0.451 281 K N -0.997 119.382 120.400 -0.036 0.000 2.097 281 K HA -0.134 -6.647 4.320 -18.055 0.000 0.205 281 K C 2.136 178.825 176.600 0.148 0.000 1.050 281 K CA 1.708 57.998 56.287 0.005 0.000 0.938 281 K CB -0.322 32.124 32.500 -0.089 0.000 0.718 281 K HN 0.551 nan 8.250 nan 0.000 0.442 282 Y N -0.664 119.693 120.300 0.095 0.000 2.242 282 Y HA -0.250 -6.534 4.550 -18.057 0.000 0.291 282 Y C 2.419 178.395 175.900 0.126 0.000 1.137 282 Y CA 0.084 58.240 58.100 0.094 0.000 1.181 282 Y CB -0.078 38.449 38.460 0.111 0.000 0.989 282 Y HN 0.325 nan 8.280 nan 0.000 0.527 283 W N 1.117 122.498 121.300 0.135 0.000 2.413 283 W HA 0.156 -6.018 4.660 -18.056 0.000 0.315 283 W C 1.211 177.698 176.519 -0.053 0.000 1.186 283 W CA 2.528 59.878 57.345 0.009 0.000 1.326 283 W CB -0.394 28.915 29.460 -0.251 0.000 1.153 283 W HN 0.261 nan 8.180 nan 0.000 0.489 284 G N 0.389 109.313 108.800 0.207 0.000 2.475 284 G HA2 -0.266 -7.139 3.960 -18.055 0.000 0.223 284 G HA3 -0.266 -7.139 3.960 -18.055 0.000 0.223 284 G C -0.600 174.388 174.900 0.147 0.000 1.201 284 G CA -0.278 44.889 45.100 0.111 0.000 0.962 284 G HN 0.241 nan 8.290 nan 0.000 0.586 285 E N 1.469 121.724 120.200 0.093 0.000 2.558 285 E HA 0.335 -6.148 4.350 -18.055 0.000 0.255 285 E C 1.148 177.854 176.600 0.178 0.000 0.968 285 E CA 1.385 57.839 56.400 0.090 0.000 0.939 285 E CB 0.063 29.793 29.700 0.051 0.000 0.921 285 E HN 2.257 nan 8.360 nan 0.000 0.477 286 G N 1.769 110.630 108.800 0.102 0.000 2.144 286 G HA2 -0.144 -7.018 3.960 -18.055 0.000 0.218 286 G HA3 -0.144 -7.018 3.960 -18.055 0.000 0.218 286 G C -0.063 174.758 174.900 -0.131 0.000 0.988 286 G CA -0.194 44.960 45.100 0.091 0.000 0.659 286 G HN 0.777 nan 8.290 nan 0.000 0.522 287 A N -0.321 122.360 122.820 -0.231 0.000 2.356 287 A HA 1.048 -5.465 4.320 -18.055 0.000 0.310 287 A C 0.085 177.580 177.584 -0.149 0.000 1.075 287 A CA 0.603 52.279 52.037 -0.602 0.000 0.746 287 A CB 1.782 20.063 19.000 -1.198 0.000 1.221 287 A HN 2.053 nan 8.150 nan 0.000 0.443 288 S N 0.307 116.048 115.700 0.068 0.000 2.655 288 S HA 0.844 -5.519 4.470 -18.055 0.000 0.266 288 S C -1.098 173.741 174.600 0.398 0.000 1.149 288 S CA -0.247 58.070 58.200 0.195 0.000 0.818 288 S CB 0.607 63.806 63.200 -0.001 0.000 1.130 288 S HN 2.199 nan 8.310 nan 0.000 0.476 289 W N -0.156 121.158 121.300 0.023 0.000 3.059 289 W HA 0.827 -5.345 4.660 -18.053 0.000 0.329 289 W C -1.835 174.682 176.519 -0.004 0.000 1.246 289 W CA -0.661 56.693 57.345 0.014 0.000 1.190 289 W CB 0.458 29.925 29.460 0.013 0.000 1.423 289 W HN 0.914 nan 8.180 nan 0.000 0.571 302 Y N -0.212 120.090 120.300 0.004 0.000 2.581 302 Y HA 0.482 -5.804 4.550 -18.059 0.000 0.337 302 Y C -1.280 174.686 175.900 0.110 0.000 1.108 302 Y CA -1.570 56.508 58.100 -0.037 0.000 1.033 302 Y CB 1.018 39.440 38.460 -0.063 0.000 1.318 302 Y HN 0.590 nan 8.280 nan 0.000 0.459 303 L N 4.826 126.219 121.223 0.282 0.000 2.534 303 L HA 0.286 -6.207 4.340 -18.055 0.000 0.271 303 L C -0.420 176.642 176.870 0.320 0.000 1.178 303 L CA 0.738 55.757 54.840 0.299 0.000 0.907 303 L CB -0.367 41.829 42.059 0.228 0.000 1.164 303 L HN 1.046 nan 8.230 nan 0.000 0.482 304 K N 4.888 125.467 120.400 0.299 0.000 2.522 304 K HA 0.727 -5.786 4.320 -18.055 0.000 0.275 304 K C -1.768 174.986 176.600 0.257 0.000 1.006 304 K CA -1.081 55.364 56.287 0.262 0.000 0.890 304 K CB 1.639 34.268 32.500 0.216 0.000 1.475 304 K HN 0.459 nan 8.250 nan 0.000 0.441 305 L N 0.681 122.032 121.223 0.214 0.000 2.342 305 L HA 0.400 -6.093 4.340 -18.055 0.000 0.271 305 L C -0.856 176.093 176.870 0.131 0.000 1.008 305 L CA -1.124 53.822 54.840 0.176 0.000 0.818 305 L CB 1.882 44.065 42.059 0.206 0.000 1.296 305 L HN 0.755 nan 8.230 nan 0.000 0.427 306 D N 1.043 121.491 120.400 0.080 0.000 2.313 306 D HA 0.179 -6.015 4.640 -18.055 0.000 0.239 306 D C -0.410 175.941 176.300 0.085 0.000 1.142 306 D CA -0.341 53.698 54.000 0.065 0.000 0.847 306 D CB 1.535 42.339 40.800 0.007 0.000 1.082 306 D HN 0.528 nan 8.370 nan 0.000 0.480 307 C N 3.235 122.614 119.300 0.132 0.000 2.470 307 C HA 0.174 -6.200 4.460 -18.055 0.000 0.311 307 C C 2.092 177.189 174.990 0.179 0.000 1.387 307 C CA -0.461 58.649 59.018 0.153 0.000 1.783 307 C CB -1.484 26.421 27.740 0.275 0.000 2.416 307 C HN 0.561 nan 8.230 nan 0.000 0.558 308 S N 1.246 117.018 115.700 0.120 0.000 2.402 308 S HA -0.179 -6.542 4.470 -18.055 0.000 0.229 308 S C 2.100 176.780 174.600 0.134 0.000 1.021 308 S CA 1.159 59.429 58.200 0.116 0.000 0.974 308 S CB -0.067 63.169 63.200 0.060 0.000 0.800 308 S HN 0.782 nan 8.310 nan 0.000 0.484 309 K N 1.514 121.973 120.400 0.097 0.000 2.026 309 K HA -0.066 -6.580 4.320 -18.055 0.000 0.208 309 K C 2.289 179.092 176.600 0.339 0.000 1.048 309 K CA 1.209 57.561 56.287 0.108 0.000 0.929 309 K CB -0.372 32.077 32.500 -0.085 0.000 0.713 309 K HN 0.293 nan 8.250 nan 0.000 0.439 310 A N 1.715 124.739 122.820 0.340 0.000 1.908 310 A HA -0.229 -6.742 4.320 -18.055 0.000 0.218 310 A C 2.063 179.929 177.584 0.470 0.000 1.181 310 A CA 1.937 54.219 52.037 0.409 0.000 0.627 310 A CB -0.526 18.493 19.000 0.031 0.000 0.818 310 A HN 0.421 nan 8.150 nan 0.000 0.445 311 K N -1.176 119.476 120.400 0.421 0.000 2.002 311 K HA -0.139 -6.652 4.320 -18.055 0.000 0.209 311 K C 2.028 178.789 176.600 0.269 0.000 1.048 311 K CA 1.769 58.267 56.287 0.351 0.000 0.930 311 K CB -0.246 32.416 32.500 0.270 0.000 0.714 311 K HN 0.339 nan 8.250 nan 0.000 0.438 312 M N 0.677 120.416 119.600 0.231 0.000 2.200 312 M HA -0.109 -6.462 4.480 -18.055 0.000 0.265 312 M C 1.937 178.369 176.300 0.221 0.000 1.066 312 M CA 1.656 57.068 55.300 0.186 0.000 1.127 312 M CB -0.650 32.031 32.600 0.136 0.000 1.379 312 M HN 0.273 nan 8.290 nan 0.000 0.420 313 Q N -0.777 119.212 119.800 0.314 0.000 2.373 313 Q HA 0.176 -6.318 4.340 -18.055 0.000 0.210 313 Q C 1.865 178.114 176.000 0.414 0.000 0.913 313 Q CA 0.476 56.514 55.803 0.391 0.000 0.911 313 Q CB 0.589 29.645 28.738 0.529 0.000 1.040 313 Q HN 0.432 nan 8.270 nan 0.000 0.521 314 L N -1.364 120.063 121.223 0.341 0.000 2.609 314 L HA 0.293 -6.200 4.340 -18.055 0.000 0.230 314 L C 0.969 177.956 176.870 0.196 0.000 1.087 314 L CA 0.360 55.310 54.840 0.184 0.000 0.874 314 L CB 0.515 42.629 42.059 0.091 0.000 1.114 314 L HN 0.349 nan 8.230 nan 0.000 0.488 315 G N 0.079 109.026 108.800 0.244 0.000 2.160 315 G HA2 -0.315 -7.189 3.960 -18.055 0.000 0.251 315 G HA3 -0.315 -7.189 3.960 -18.055 0.000 0.251 315 G C -0.186 174.850 174.900 0.227 0.000 1.008 315 G CA 0.131 45.355 45.100 0.207 0.000 0.724 315 G HN 0.356 nan 8.290 nan 0.000 0.514 316 W N 1.544 122.918 121.300 0.123 0.000 2.237 316 W HA 0.644 -5.520 4.660 -18.040 0.000 0.335 316 W C 0.491 177.099 176.519 0.147 0.000 1.230 316 W CA 0.536 57.931 57.345 0.083 0.000 1.253 316 W CB 0.605 30.204 29.460 0.233 0.000 1.129 316 W HN 0.713 nan 8.180 nan 0.000 0.590 317 H N 1.793 120.129 119.070 -1.224 0.000 3.121 317 H HA 0.468 -5.809 4.556 -18.056 0.000 0.337 317 H C -2.962 171.576 175.328 -1.317 0.000 1.198 317 H CA -2.157 53.224 56.048 -1.111 0.000 1.274 317 H CB 0.511 30.018 29.762 -0.425 0.000 1.954 317 H HN 0.104 nan 8.280 nan 0.000 0.531 318 P HA 0.271 nan 4.420 nan 0.000 0.271 318 P C 0.139 177.401 177.300 -0.063 0.000 1.233 318 P CA -0.421 62.502 63.100 -0.295 0.000 0.789 318 P CB 1.039 32.732 31.700 -0.011 0.000 0.951 319 R N -0.825 119.638 120.500 -0.061 0.000 2.412 319 R HA 0.174 -6.319 4.340 -18.055 0.000 0.212 319 R C -0.284 176.094 176.300 0.130 0.000 0.878 319 R CA 0.158 56.184 56.100 -0.124 0.000 1.022 319 R CB 0.295 30.218 30.300 -0.630 0.000 1.265 319 R HN 0.457 nan 8.270 nan 0.000 0.620 320 W N 3.179 124.518 121.300 0.066 0.000 2.529 320 W HA 0.276 -5.897 4.660 -18.055 0.000 0.321 320 W C -0.125 176.449 176.519 0.092 0.000 1.047 320 W CA -2.062 55.328 57.345 0.076 0.000 1.216 320 W CB 0.584 30.117 29.460 0.122 0.000 1.357 320 W HN 0.034 nan 8.180 nan 0.000 0.489 321 N N 0.844 119.702 118.700 0.264 0.000 2.424 321 N HA 0.144 -5.949 4.740 -18.055 0.000 0.257 321 N C 0.709 176.324 175.510 0.176 0.000 1.250 321 N CA -0.499 52.657 53.050 0.177 0.000 0.946 321 N CB 0.569 39.117 38.487 0.102 0.000 1.175 321 N HN 0.257 nan 8.380 nan 0.000 0.477 322 L N 0.288 121.608 121.223 0.161 0.000 2.079 322 L HA -0.155 -6.648 4.340 -18.055 0.000 0.210 322 L C 1.503 178.442 176.870 0.114 0.000 1.081 322 L CA 1.723 56.657 54.840 0.157 0.000 0.752 322 L CB -1.135 41.012 42.059 0.146 0.000 0.896 322 L HN 0.603 nan 8.230 nan 0.000 0.433 323 N N -0.993 117.759 118.700 0.087 0.000 2.043 323 N HA -0.183 -6.276 4.740 -18.055 0.000 0.193 323 N C 1.675 177.169 175.510 -0.027 0.000 1.037 323 N CA 2.190 55.300 53.050 0.101 0.000 0.851 323 N CB -0.570 37.966 38.487 0.081 0.000 1.027 323 N HN 0.404 nan 8.380 nan 0.000 0.422 324 T N 0.827 115.292 114.554 -0.149 0.000 2.684 324 T HA -0.118 -6.602 4.350 -18.055 0.000 0.267 324 T C 1.973 176.419 174.700 -0.422 0.000 1.036 324 T CA 1.688 63.525 62.100 -0.439 0.000 1.148 324 T CB -0.593 67.980 68.868 -0.491 0.000 0.863 324 T HN 0.320 nan 8.240 nan 0.000 0.436 325 T N 2.305 116.818 114.554 -0.070 0.000 2.684 325 T HA 0.001 -6.482 4.350 -18.055 0.000 0.267 325 T C 1.977 176.759 174.700 0.137 0.000 1.036 325 T CA 0.979 63.181 62.100 0.171 0.000 1.148 325 T CB -0.494 68.571 68.868 0.328 0.000 0.863 325 T HN 0.260 nan 8.240 nan 0.000 0.436 326 L N 0.650 121.935 121.223 0.104 0.000 2.083 326 L HA -0.109 -6.603 4.340 -18.055 0.000 0.209 326 L C 2.744 179.702 176.870 0.146 0.000 1.083 326 L CA 1.385 56.324 54.840 0.165 0.000 0.752 326 L CB -0.595 41.622 42.059 0.265 0.000 0.899 326 L HN 0.374 nan 8.230 nan 0.000 0.433 327 E N -0.573 119.518 120.200 -0.181 0.000 2.051 327 E HA -0.232 -6.716 4.350 -18.055 0.000 0.192 327 E C 2.151 178.646 176.600 -0.175 0.000 0.991 327 E CA 1.378 57.461 56.400 -0.528 0.000 0.799 327 E CB -0.183 28.978 29.700 -0.898 0.000 0.748 327 E HN 0.432 nan 8.360 nan 0.000 0.449 328 Y N 0.676 120.918 120.300 -0.097 0.000 2.293 328 Y HA -0.161 -6.446 4.550 -18.057 0.000 0.291 328 Y C 2.197 178.236 175.900 0.232 0.000 1.137 328 Y CA 0.323 58.443 58.100 0.034 0.000 1.202 328 Y CB -0.221 38.183 38.460 -0.095 0.000 0.990 328 Y HN 0.070 nan 8.280 nan 0.000 0.537 329 I N -1.124 119.650 120.570 0.340 0.000 2.142 329 I HA -0.230 -6.893 4.170 -18.055 0.000 0.240 329 I C 2.375 178.712 176.117 0.367 0.000 1.078 329 I CA 1.086 62.557 61.300 0.286 0.000 1.343 329 I CB -1.552 36.525 38.000 0.128 0.000 1.046 329 I HN 0.022 nan 8.210 nan 0.000 0.405 330 V N 1.394 121.511 119.914 0.338 0.000 2.343 330 V HA -0.192 -6.905 4.120 -18.055 0.000 0.247 330 V C 2.710 179.007 176.094 0.339 0.000 1.051 330 V CA 2.013 64.558 62.300 0.409 0.000 1.036 330 V CB -1.496 30.572 31.823 0.407 0.000 0.654 330 V HN 0.521 nan 8.190 nan 0.000 0.451 331 G N -1.572 107.405 108.800 0.295 0.000 2.446 331 G HA2 -0.329 -7.202 3.960 -18.055 0.000 0.217 331 G HA3 -0.329 -7.202 3.960 -18.055 0.000 0.217 331 G C 1.396 176.463 174.900 0.278 0.000 1.168 331 G CA 0.831 46.093 45.100 0.271 0.000 0.771 331 G HN 0.608 nan 8.290 nan 0.000 0.551 332 W N 0.410 121.872 121.300 0.270 0.000 2.355 332 W HA -0.106 -6.277 4.660 -18.051 0.000 0.309 332 W C 2.499 179.091 176.519 0.122 0.000 1.206 332 W CA 1.728 59.176 57.345 0.172 0.000 1.284 332 W CB -0.234 29.461 29.460 0.392 0.000 1.145 332 W HN 0.310 nan 8.180 nan 0.000 0.502 333 H N 0.389 119.830 119.070 0.617 0.000 2.326 333 H HA -0.128 -6.405 4.556 -18.055 0.000 0.301 333 H C 2.088 177.671 175.328 0.424 0.000 1.081 333 H CA 1.952 58.369 56.048 0.615 0.000 1.334 333 H CB 0.024 30.129 29.762 0.571 0.000 1.385 333 H HN 0.157 nan 8.280 nan 0.000 0.504 334 K N 0.314 120.857 120.400 0.238 0.000 2.097 334 K HA -0.139 -6.652 4.320 -18.055 0.000 0.206 334 K C 1.970 178.492 176.600 -0.129 0.000 1.049 334 K CA 1.450 57.693 56.287 -0.073 0.000 0.933 334 K CB -0.048 32.281 32.500 -0.285 0.000 0.717 334 K HN 0.291 nan 8.250 nan 0.000 0.442 335 N N 0.005 118.591 118.700 -0.189 0.000 2.188 335 N HA -0.176 -6.270 4.740 -18.055 0.000 0.184 335 N C 1.243 176.570 175.510 -0.305 0.000 1.018 335 N CA 1.036 53.882 53.050 -0.340 0.000 0.858 335 N CB -0.155 37.909 38.487 -0.705 0.000 0.989 335 N HN 0.299 nan 8.380 nan 0.000 0.426 336 W N 1.490 122.516 121.300 -0.457 0.000 2.333 336 W HA -0.062 -6.233 4.660 -18.053 0.000 0.316 336 W C 1.386 177.785 176.519 -0.199 0.000 1.215 336 W CA 1.171 58.299 57.345 -0.361 0.000 1.278 336 W CB -0.612 28.715 29.460 -0.223 0.000 1.154 336 W HN -0.006 nan 8.180 nan 0.000 0.486 337 L N 0.548 121.554 121.223 -0.363 0.000 2.131 337 L HA -0.218 -6.711 4.340 -18.055 0.000 0.210 337 L C 2.385 179.041 176.870 -0.355 0.000 1.092 337 L CA 1.586 56.127 54.840 -0.498 0.000 0.759 337 L CB -0.972 40.980 42.059 -0.179 0.000 0.903 337 L HN -0.100 nan 8.230 nan 0.000 0.435 338 S N -0.550 114.991 115.700 -0.266 0.000 2.522 338 S HA 0.093 -6.270 4.470 -18.055 0.000 0.227 338 S C 1.461 175.938 174.600 -0.205 0.000 0.986 338 S CA 0.778 58.854 58.200 -0.208 0.000 0.929 338 S CB 0.271 63.365 63.200 -0.177 0.000 0.769 338 S HN 0.671 nan 8.310 nan 0.000 0.529 339 G N 1.465 110.114 108.800 -0.251 0.000 2.131 339 G HA2 -0.223 -7.097 3.960 -18.055 0.000 0.223 339 G HA3 -0.223 -7.097 3.960 -18.055 0.000 0.223 339 G C 0.125 174.934 174.900 -0.152 0.000 0.990 339 G CA 0.096 45.075 45.100 -0.201 0.000 0.671 339 G HN 0.440 nan 8.290 nan 0.000 0.521 340 T N 1.042 115.491 114.554 -0.176 0.000 2.900 340 T HA 0.345 -6.138 4.350 -18.055 0.000 0.307 340 T C 0.313 174.949 174.700 -0.108 0.000 1.065 340 T CA 0.357 62.370 62.100 -0.145 0.000 1.105 340 T CB 1.208 69.943 68.868 -0.222 0.000 0.979 340 T HN 0.282 nan 8.240 nan 0.000 0.544 341 D N 2.823 123.197 120.400 -0.044 0.000 2.348 341 D HA -0.005 -6.198 4.640 -18.055 0.000 0.259 341 D C 0.878 177.186 176.300 0.014 0.000 1.296 341 D CA -0.298 53.703 54.000 0.002 0.000 0.931 341 D CB 0.464 41.285 40.800 0.034 0.000 1.067 341 D HN 0.249 nan 8.370 nan 0.000 0.503 342 M N 2.614 122.206 119.600 -0.012 0.000 2.562 342 M HA -0.098 -6.452 4.480 -18.055 0.000 0.257 342 M C 1.669 178.018 176.300 0.083 0.000 1.099 342 M CA 0.554 55.825 55.300 -0.048 0.000 1.099 342 M CB -1.044 31.471 32.600 -0.142 0.000 1.427 342 M HN 0.576 nan 8.290 nan 0.000 0.489 343 H N 0.883 119.963 119.070 0.016 0.000 2.307 343 H HA -0.073 -6.350 4.556 -18.055 0.000 0.303 343 H C 1.364 176.705 175.328 0.021 0.000 1.073 343 H CA 1.442 57.492 56.048 0.002 0.000 1.338 343 H CB 0.508 30.257 29.762 -0.021 0.000 1.389 343 H HN 0.193 nan 8.280 nan 0.000 0.503 344 E N 0.328 120.560 120.200 0.053 0.000 2.106 344 E HA -0.172 -6.655 4.350 -18.055 0.000 0.192 344 E C 2.129 178.724 176.600 -0.007 0.000 0.984 344 E CA 0.620 57.019 56.400 -0.001 0.000 0.806 344 E CB -0.736 29.006 29.700 0.070 0.000 0.750 344 E HN 0.558 nan 8.360 nan 0.000 0.458 345 Y N 1.807 122.066 120.300 -0.069 0.000 2.181 345 Y HA -0.225 -6.509 4.550 -18.056 0.000 0.288 345 Y C 2.492 178.412 175.900 0.034 0.000 1.146 345 Y CA 1.889 59.954 58.100 -0.059 0.000 1.164 345 Y CB -0.090 38.272 38.460 -0.164 0.000 0.982 345 Y HN -0.070 nan 8.280 nan 0.000 0.515 346 S N 0.106 115.928 115.700 0.205 0.000 2.383 346 S HA -0.138 -6.502 4.470 -18.055 0.000 0.227 346 S C 1.862 176.504 174.600 0.070 0.000 1.026 346 S CA 1.233 59.586 58.200 0.254 0.000 0.981 346 S CB -0.289 62.878 63.200 -0.055 0.000 0.818 346 S HN 0.374 nan 8.310 nan 0.000 0.472 347 I N 1.916 122.419 120.570 -0.112 0.000 2.226 347 I HA -0.114 -6.778 4.170 -18.055 0.000 0.245 347 I C 2.361 178.402 176.117 -0.126 0.000 1.100 347 I CA 1.430 62.641 61.300 -0.149 0.000 1.374 347 I CB -2.024 35.857 38.000 -0.200 0.000 1.057 347 I HN 0.248 nan 8.210 nan 0.000 0.413 348 T N 0.185 114.652 114.554 -0.145 0.000 2.821 348 T HA -0.198 -6.682 4.350 -18.055 0.000 0.267 348 T C 1.834 176.413 174.700 -0.202 0.000 1.046 348 T CA 1.467 63.459 62.100 -0.179 0.000 1.139 348 T CB -0.109 68.616 68.868 -0.238 0.000 0.871 348 T HN 0.355 nan 8.240 nan 0.000 0.454 349 E N 0.698 120.788 120.200 -0.182 0.000 2.077 349 E HA -0.077 -6.560 4.350 -18.055 0.000 0.193 349 E C 2.017 178.533 176.600 -0.140 0.000 0.989 349 E CA 0.973 57.286 56.400 -0.145 0.000 0.800 349 E CB -0.278 29.489 29.700 0.113 0.000 0.746 349 E HN 0.486 nan 8.360 nan 0.000 0.452 350 I N 1.095 121.564 120.570 -0.167 0.000 2.226 350 I HA -0.283 -6.946 4.170 -18.055 0.000 0.245 350 I C 2.023 177.921 176.117 -0.365 0.000 1.100 350 I CA 0.807 61.832 61.300 -0.459 0.000 1.374 350 I CB -0.350 37.309 38.000 -0.568 0.000 1.057 350 I HN 0.190 nan 8.210 nan 0.000 0.413 351 N N 1.058 119.630 118.700 -0.213 0.000 2.120 351 N HA -0.165 -6.258 4.740 -18.055 0.000 0.188 351 N C 1.499 176.960 175.510 -0.082 0.000 1.024 351 N CA 1.433 54.407 53.050 -0.127 0.000 0.852 351 N CB -0.673 37.761 38.487 -0.089 0.000 1.003 351 N HN 0.495 nan 8.380 nan 0.000 0.424 352 N N -0.253 118.404 118.700 -0.072 0.000 2.166 352 N HA -0.188 -6.281 4.740 -18.055 0.000 0.186 352 N C 1.651 177.231 175.510 0.118 0.000 1.019 352 N CA 0.719 53.779 53.050 0.017 0.000 0.856 352 N CB -0.168 38.291 38.487 -0.046 0.000 0.993 352 N HN 0.255 nan 8.380 nan 0.000 0.426 353 Y N 1.552 121.776 120.300 -0.127 0.000 2.163 353 Y HA -0.117 -6.401 4.550 -18.057 0.000 0.288 353 Y C 2.357 178.071 175.900 -0.310 0.000 1.136 353 Y CA 1.427 59.248 58.100 -0.464 0.000 1.147 353 Y CB -0.094 37.814 38.460 -0.919 0.000 0.987 353 Y HN 0.005 nan 8.280 nan 0.000 0.509 354 M N 0.177 119.707 119.600 -0.117 0.000 2.149 354 M HA -0.254 -6.607 4.480 -18.055 0.000 0.261 354 M C 1.443 177.698 176.300 -0.075 0.000 1.064 354 M CA 1.488 56.765 55.300 -0.039 0.000 1.102 354 M CB -0.973 31.650 32.600 0.038 0.000 1.369 354 M HN 0.365 nan 8.290 nan 0.000 0.408 355 N N 0.137 118.801 118.700 -0.061 0.000 2.396 355 N HA -0.035 -6.128 4.740 -18.055 0.000 0.180 355 N C 0.110 175.599 175.510 -0.036 0.000 1.028 355 N CA 0.488 53.521 53.050 -0.028 0.000 0.893 355 N CB -0.406 38.081 38.487 0.001 0.000 0.967 355 N HN 0.270 nan 8.380 nan 0.000 0.440 356 T N 2.617 117.121 114.554 -0.083 0.000 2.792 356 T HA 0.098 -6.386 4.350 -18.055 0.000 0.286 356 T C 0.198 174.852 174.700 -0.077 0.000 0.970 356 T CA 0.393 62.460 62.100 -0.054 0.000 1.187 356 T CB 0.056 68.857 68.868 -0.112 0.000 0.915 356 T HN 0.238 nan 8.240 nan 0.000 0.529 357 K N 0.000 120.389 120.400 -0.019 0.000 2.780 357 K HA 0.000 -6.513 4.320 -18.055 0.000 0.191 357 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 357 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 357 K HN 0.000 nan 8.250 nan 0.000 0.543