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 1w3h_1_A DATA FIRST_RESID -1 DATA SEQUENCE SPGLASLADF PIGVAVAASG GNADIFTSSA RQNIVRAEFN QITAENIMKM DATA SEQUENCE SYMYSGSNFS FTNSDRLVSW AAQNGQTVHG HTLVWHPSYQ LPNWASDSNA DATA SEQUENCE NFRQDFARHI DTVAAHFAGQ VKSWDVVNEA LFDSADDPDG RGSANGYRQS DATA SEQUENCE VFYRQFGGPE YIDEAFRRAR AADPTAELYY NDFNTEENGA KTTALVNLVQ DATA SEQUENCE RLLNNGVPID GVGFQMHVMN DYPSIANIRQ AMQKIVALSP TLKIKITELD DATA SEQUENCE VRLNNPYDGN SSNNYTNRND cAVScAGLDR QKARYKEIVQ AYLEVVPPGR DATA SEQUENCE RGGITVWGIA DPDSWLYTHQ NLPDWPLLFN DNLQPKPAYQ GVVEALSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.604 174.600 0.007 0.000 1.055 -1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 -1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 0 P HA 0.166 nan 4.420 nan 0.000 0.295 0 P C 0.664 177.957 177.300 -0.012 0.000 0.874 0 P CA 2.923 66.019 63.100 -0.006 0.000 0.845 0 P CB -1.579 30.110 31.700 -0.018 0.000 0.984 1 G N -2.118 106.690 108.800 0.012 0.000 2.777 1 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.686 1 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.686 1 G C 0.478 175.336 174.900 -0.071 0.000 1.177 1 G CA -0.215 44.879 45.100 -0.010 0.000 0.775 1 G HN 0.535 nan 8.290 nan 0.000 0.613 2 L N 1.347 122.486 121.223 -0.139 0.000 2.043 2 L HA -0.180 4.158 4.340 -0.002 0.000 0.212 2 L C 3.369 180.128 176.870 -0.184 0.000 1.075 2 L CA 2.515 57.219 54.840 -0.227 0.000 0.752 2 L CB -0.787 41.070 42.059 -0.337 0.000 0.891 2 L HN 0.984 nan 8.230 nan 0.000 0.432 3 A N -0.675 122.044 122.820 -0.168 0.000 1.978 3 A HA -0.189 4.130 4.320 -0.002 0.000 0.220 3 A C 2.441 179.948 177.584 -0.128 0.000 1.170 3 A CA 2.021 53.984 52.037 -0.124 0.000 0.636 3 A CB -0.559 18.401 19.000 -0.067 0.000 0.810 3 A HN 0.404 nan 8.150 nan 0.000 0.448 4 S N -0.309 115.328 115.700 -0.106 0.000 2.507 4 S HA 0.028 4.496 4.470 -0.002 0.000 0.235 4 S C 1.320 175.858 174.600 -0.103 0.000 0.988 4 S CA 0.849 58.996 58.200 -0.089 0.000 0.944 4 S CB -0.305 62.857 63.200 -0.063 0.000 0.762 4 S HN 0.546 nan 8.310 nan 0.000 0.526 5 L N 0.450 121.596 121.223 -0.129 0.000 2.591 5 L HA 0.342 4.680 4.340 -0.002 0.000 0.228 5 L C 0.709 177.469 176.870 -0.183 0.000 1.133 5 L CA -0.208 54.555 54.840 -0.130 0.000 0.880 5 L CB -0.302 41.684 42.059 -0.122 0.000 1.033 5 L HN 0.185 nan 8.230 nan 0.000 0.450 6 A N -0.869 121.787 122.820 -0.273 0.000 2.527 6 A HA 0.560 4.879 4.320 -0.002 0.000 0.293 6 A C -0.807 176.546 177.584 -0.384 0.000 1.117 6 A CA -0.551 51.195 52.037 -0.485 0.000 0.723 6 A CB 1.203 19.595 19.000 -1.013 0.000 1.313 6 A HN 0.028 nan 8.150 nan 0.000 0.411 7 D N 0.562 120.743 120.400 -0.365 0.000 2.559 7 D HA 0.336 4.974 4.640 -0.002 0.000 0.234 7 D C -0.856 175.449 176.300 0.008 0.000 1.226 7 D CA 0.616 54.546 54.000 -0.117 0.000 0.830 7 D CB -0.032 40.769 40.800 0.002 0.000 1.028 7 D HN 0.387 nan 8.370 nan 0.000 0.492 8 F N -1.607 118.377 119.950 0.056 0.000 2.613 8 F HA 0.668 5.194 4.527 -0.002 0.000 0.314 8 F C -2.946 172.885 175.800 0.051 0.000 1.075 8 F CA -3.291 54.751 58.000 0.070 0.000 0.945 8 F CB 0.097 39.166 39.000 0.116 0.000 1.310 8 F HN -0.381 nan 8.300 nan 0.000 0.467 9 P HA 0.096 nan 4.420 nan 0.000 0.264 9 P C -0.636 176.770 177.300 0.176 0.000 1.183 9 P CA 0.189 63.380 63.100 0.151 0.000 0.763 9 P CB 0.383 32.151 31.700 0.113 0.000 0.807 10 I N 2.954 123.593 120.570 0.116 0.000 2.390 10 I HA 0.386 4.555 4.170 -0.002 0.000 0.283 10 I C 0.854 177.162 176.117 0.320 0.000 1.016 10 I CA -0.053 61.356 61.300 0.182 0.000 1.151 10 I CB 0.854 38.906 38.000 0.087 0.000 1.293 10 I HN 0.372 nan 8.210 nan 0.000 0.458 11 G N 4.521 113.452 108.800 0.219 0.000 2.537 11 G HA2 0.677 4.636 3.960 -0.002 0.000 0.323 11 G HA3 0.677 4.636 3.960 -0.002 0.000 0.323 11 G C -1.406 173.316 174.900 -0.297 0.000 1.207 11 G CA -0.595 44.525 45.100 0.033 0.000 0.976 11 G HN 0.326 nan 8.290 nan 0.000 0.487 12 V N -0.418 119.167 119.914 -0.549 0.000 2.888 12 V HA 0.749 4.867 4.120 -0.002 0.000 0.309 12 V C -0.136 175.679 176.094 -0.464 0.000 1.114 12 V CA -0.513 61.363 62.300 -0.708 0.000 0.940 12 V CB 1.799 32.775 31.823 -1.412 0.000 1.021 12 V HN 1.360 nan 8.190 nan 0.000 0.426 13 A N 5.294 127.812 122.820 -0.505 0.000 2.363 13 A HA 0.738 5.056 4.320 -0.002 0.000 0.270 13 A C -0.299 176.924 177.584 -0.601 0.000 1.121 13 A CA 0.112 51.721 52.037 -0.712 0.000 0.800 13 A CB 0.823 18.897 19.000 -1.543 0.000 1.052 13 A HN 1.821 nan 8.150 nan 0.000 0.493 14 V N -0.087 119.520 119.914 -0.510 0.000 2.680 14 V HA 0.893 5.012 4.120 -0.002 0.000 0.309 14 V C 0.267 176.107 176.094 -0.424 0.000 1.052 14 V CA -0.502 61.529 62.300 -0.448 0.000 0.908 14 V CB 1.076 32.634 31.823 -0.442 0.000 1.001 14 V HN 1.469 nan 8.190 nan 0.000 0.431 15 A N 2.918 125.509 122.820 -0.381 0.000 2.302 15 A HA 0.912 5.231 4.320 -0.002 0.000 0.285 15 A C 0.624 178.000 177.584 -0.348 0.000 1.105 15 A CA -0.075 51.777 52.037 -0.307 0.000 0.816 15 A CB 1.283 20.145 19.000 -0.231 0.000 1.067 15 A HN 2.488 nan 8.150 nan 0.000 0.489 16 A N 0.990 123.667 122.820 -0.240 0.000 2.816 16 A HA 0.505 4.824 4.320 -0.002 0.000 0.208 16 A C 0.247 177.848 177.584 0.029 0.000 0.896 16 A CA 0.242 52.160 52.037 -0.198 0.000 1.183 16 A CB -0.264 18.561 19.000 -0.293 0.000 1.249 16 A HN 0.785 nan 8.150 nan 0.000 0.484 17 S N -0.336 115.372 115.700 0.014 0.000 2.843 17 S HA 0.454 4.923 4.470 -0.002 0.000 0.249 17 S C 1.201 175.838 174.600 0.061 0.000 1.047 17 S CA 0.484 58.729 58.200 0.075 0.000 1.042 17 S CB 0.505 63.757 63.200 0.086 0.000 0.936 17 S HN 1.924 nan 8.310 nan 0.000 0.531 18 G N 1.125 109.956 108.800 0.052 0.000 2.159 18 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.256 18 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.256 18 G C 0.416 175.326 174.900 0.017 0.000 0.977 18 G CA -0.134 44.994 45.100 0.045 0.000 0.652 18 G HN 0.827 nan 8.290 nan 0.000 0.531 19 G N -0.631 108.167 108.800 -0.003 0.000 2.531 19 G HA2 0.469 4.428 3.960 -0.002 0.000 0.281 19 G HA3 0.469 4.428 3.960 -0.002 0.000 0.281 19 G C 0.919 175.798 174.900 -0.035 0.000 1.382 19 G CA 0.412 45.502 45.100 -0.016 0.000 1.045 19 G HN 0.104 nan 8.290 nan 0.000 0.533 20 N N -0.015 118.660 118.700 -0.042 0.000 2.192 20 N HA -0.134 4.605 4.740 -0.002 0.000 0.188 20 N C 2.004 177.465 175.510 -0.082 0.000 1.013 20 N CA 1.400 54.417 53.050 -0.055 0.000 0.863 20 N CB -0.206 38.246 38.487 -0.059 0.000 0.990 20 N HN 0.468 nan 8.380 nan 0.000 0.430 21 A N -0.119 122.640 122.820 -0.101 0.000 2.275 21 A HA -0.008 4.310 4.320 -0.002 0.000 0.212 21 A C 0.563 178.037 177.584 -0.182 0.000 1.201 21 A CA -0.272 51.680 52.037 -0.142 0.000 0.843 21 A CB -0.057 18.854 19.000 -0.148 0.000 0.873 21 A HN 0.114 nan 8.150 nan 0.000 0.492 22 D N 0.491 120.798 120.400 -0.154 0.000 2.472 22 D HA -0.016 4.623 4.640 -0.002 0.000 0.248 22 D C 0.940 177.071 176.300 -0.281 0.000 1.174 22 D CA -0.069 53.817 54.000 -0.190 0.000 0.883 22 D CB 0.471 41.226 40.800 -0.074 0.000 1.149 22 D HN 0.162 nan 8.370 nan 0.000 0.488 23 I N 4.948 125.219 120.570 -0.499 0.000 2.361 23 I HA -0.218 3.950 4.170 -0.002 0.000 0.251 23 I C 1.452 177.200 176.117 -0.616 0.000 1.133 23 I CA 1.110 62.012 61.300 -0.662 0.000 1.413 23 I CB -0.250 37.166 38.000 -0.973 0.000 1.073 23 I HN 0.371 nan 8.210 nan 0.000 0.424 24 F N 0.305 120.040 119.950 -0.358 0.000 2.293 24 F HA -0.097 4.429 4.527 -0.002 0.000 0.300 24 F C 2.358 178.071 175.800 -0.144 0.000 1.086 24 F CA 1.498 59.341 58.000 -0.262 0.000 1.375 24 F CB -1.365 37.539 39.000 -0.160 0.000 1.045 24 F HN 0.251 nan 8.300 nan 0.000 0.516 25 T N -5.462 109.115 114.554 0.039 0.000 3.043 25 T HA 0.207 4.556 4.350 -0.002 0.000 0.272 25 T C 0.549 175.239 174.700 -0.018 0.000 0.990 25 T CA -0.018 62.097 62.100 0.027 0.000 0.897 25 T CB -0.018 68.871 68.868 0.034 0.000 1.111 25 T HN 0.006 nan 8.240 nan 0.000 0.529 26 S N 0.898 116.561 115.700 -0.062 0.000 2.505 26 S HA 0.451 4.920 4.470 -0.002 0.000 0.280 26 S C 1.135 175.704 174.600 -0.051 0.000 1.197 26 S CA -0.592 57.569 58.200 -0.066 0.000 1.138 26 S CB 0.465 63.602 63.200 -0.105 0.000 1.010 26 S HN 0.285 nan 8.310 nan 0.000 0.480 27 S N 3.707 119.399 115.700 -0.013 0.000 2.383 27 S HA -0.135 4.333 4.470 -0.002 0.000 0.229 27 S C 2.248 176.846 174.600 -0.003 0.000 1.030 27 S CA 1.517 59.725 58.200 0.014 0.000 1.002 27 S CB -0.360 62.853 63.200 0.022 0.000 0.829 27 S HN 0.901 nan 8.310 nan 0.000 0.467 28 A N 1.696 124.499 122.820 -0.029 0.000 1.902 28 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 28 A C 2.164 179.700 177.584 -0.080 0.000 1.181 28 A CA 1.370 53.378 52.037 -0.049 0.000 0.623 28 A CB -0.438 18.530 19.000 -0.054 0.000 0.818 28 A HN 0.434 nan 8.150 nan 0.000 0.443 29 R N -0.785 119.657 120.500 -0.097 0.000 2.075 29 R HA -0.101 4.237 4.340 -0.002 0.000 0.232 29 R C 2.519 178.775 176.300 -0.072 0.000 1.126 29 R CA 1.421 57.443 56.100 -0.130 0.000 0.963 29 R CB -0.337 29.861 30.300 -0.169 0.000 0.858 29 R HN 0.659 nan 8.270 nan 0.000 0.435 30 Q N 0.375 120.163 119.800 -0.020 0.000 2.077 30 Q HA -0.172 4.167 4.340 -0.002 0.000 0.206 30 Q C 1.735 177.829 176.000 0.157 0.000 0.989 30 Q CA 1.404 57.301 55.803 0.156 0.000 0.853 30 Q CB -0.155 28.737 28.738 0.257 0.000 0.907 30 Q HN 0.363 nan 8.270 nan 0.000 0.418 31 N N 0.622 119.360 118.700 0.064 0.000 2.166 31 N HA -0.124 4.614 4.740 -0.002 0.000 0.186 31 N C 1.816 177.329 175.510 0.004 0.000 1.019 31 N CA 1.017 54.086 53.050 0.033 0.000 0.856 31 N CB -0.252 38.237 38.487 0.003 0.000 0.993 31 N HN 0.262 nan 8.380 nan 0.000 0.426 32 I N 0.468 121.006 120.570 -0.052 0.000 2.179 32 I HA -0.215 3.954 4.170 -0.002 0.000 0.242 32 I C 2.081 178.231 176.117 0.055 0.000 1.088 32 I CA 0.702 61.935 61.300 -0.112 0.000 1.357 32 I CB -0.193 37.589 38.000 -0.364 0.000 1.051 32 I HN -0.100 nan 8.210 nan 0.000 0.409 33 V N 0.671 120.676 119.914 0.152 0.000 2.287 33 V HA -0.322 3.797 4.120 -0.002 0.000 0.248 33 V C 2.603 178.837 176.094 0.234 0.000 1.053 33 V CA 2.048 64.540 62.300 0.319 0.000 1.027 33 V CB -0.799 31.217 31.823 0.322 0.000 0.646 33 V HN 0.409 nan 8.190 nan 0.000 0.447 34 R N -0.100 120.490 120.500 0.151 0.000 2.096 34 R HA -0.142 4.197 4.340 -0.002 0.000 0.235 34 R C 2.256 178.571 176.300 0.024 0.000 1.127 34 R CA 1.547 57.681 56.100 0.056 0.000 0.968 34 R CB -0.352 29.962 30.300 0.023 0.000 0.861 34 R HN 0.520 nan 8.270 nan 0.000 0.440 35 A N 0.433 123.263 122.820 0.017 0.000 1.929 35 A HA -0.085 4.234 4.320 -0.002 0.000 0.216 35 A C 1.606 179.162 177.584 -0.046 0.000 1.176 35 A CA 1.185 53.214 52.037 -0.013 0.000 0.628 35 A CB 0.008 19.000 19.000 -0.015 0.000 0.816 35 A HN 0.298 nan 8.150 nan 0.000 0.444 36 E N -2.105 118.035 120.200 -0.099 0.000 2.399 36 E HA 0.256 4.604 4.350 -0.002 0.000 0.205 36 E C -0.641 175.658 176.600 -0.501 0.000 0.906 36 E CA 0.119 56.318 56.400 -0.335 0.000 0.998 36 E CB 0.273 29.656 29.700 -0.529 0.000 1.002 36 E HN 0.509 nan 8.360 nan 0.000 0.501 37 F N 1.646 121.625 119.950 0.049 0.000 2.575 37 F HA 0.282 4.808 4.527 -0.002 0.000 0.330 37 F C 1.012 176.818 175.800 0.010 0.000 1.056 37 F CA -0.980 57.039 58.000 0.032 0.000 0.964 37 F CB 0.957 39.981 39.000 0.041 0.000 1.258 37 F HN -0.174 nan 8.300 nan 0.000 0.484 38 N N -0.070 118.750 118.700 0.199 0.000 2.240 38 N HA 0.140 4.879 4.740 -0.002 0.000 0.240 38 N C -0.912 174.650 175.510 0.087 0.000 1.277 38 N CA -0.238 52.871 53.050 0.098 0.000 0.873 38 N CB 0.678 39.189 38.487 0.040 0.000 1.222 38 N HN 0.724 nan 8.380 nan 0.000 0.507 39 Q N 0.593 120.463 119.800 0.116 0.000 2.391 39 Q HA 0.542 4.880 4.340 -0.002 0.000 0.279 39 Q C -1.611 174.402 176.000 0.022 0.000 1.028 39 Q CA -0.934 54.904 55.803 0.058 0.000 0.836 39 Q CB 2.352 31.114 28.738 0.040 0.000 1.414 39 Q HN 0.358 nan 8.270 nan 0.000 0.397 40 I N -1.289 119.281 120.570 0.001 0.000 2.740 40 I HA 0.733 4.902 4.170 -0.002 0.000 0.303 40 I C -0.861 175.210 176.117 -0.076 0.000 1.044 40 I CA -0.675 60.586 61.300 -0.065 0.000 1.064 40 I CB 2.597 40.577 38.000 -0.035 0.000 1.249 40 I HN 0.370 nan 8.210 nan 0.000 0.433 41 T N 3.269 117.743 114.554 -0.134 0.000 2.841 41 T HA 0.636 4.984 4.350 -0.002 0.000 0.283 41 T C -0.047 174.526 174.700 -0.212 0.000 1.000 41 T CA -0.481 61.555 62.100 -0.107 0.000 0.977 41 T CB 1.627 70.496 68.868 0.001 0.000 0.979 41 T HN 0.843 nan 8.240 nan 0.000 0.446 42 A N 2.106 124.830 122.820 -0.161 0.000 2.484 42 A HA 0.185 4.504 4.320 -0.002 0.000 0.268 42 A C 1.436 178.911 177.584 -0.183 0.000 1.114 42 A CA -0.193 51.734 52.037 -0.183 0.000 0.780 42 A CB -0.206 18.717 19.000 -0.127 0.000 1.061 42 A HN 1.069 nan 8.150 nan 0.000 0.505 43 E N 2.247 122.235 120.200 -0.353 0.000 2.085 43 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 43 E C 0.754 177.355 176.600 0.002 0.000 0.994 43 E CA 1.968 58.134 56.400 -0.391 0.000 0.801 43 E CB 0.093 29.491 29.700 -0.503 0.000 0.743 43 E HN 0.814 nan 8.360 nan 0.000 0.453 44 N N -0.771 117.880 118.700 -0.081 0.000 2.249 44 N HA 0.027 4.766 4.740 -0.002 0.000 0.239 44 N C 1.544 176.764 175.510 -0.483 0.000 1.185 44 N CA 0.529 53.512 53.050 -0.113 0.000 0.825 44 N CB 0.091 38.521 38.487 -0.095 0.000 1.372 44 N HN 0.242 nan 8.380 nan 0.000 0.472 45 I N -1.639 118.657 120.570 -0.456 0.000 3.550 45 I HA 0.239 4.407 4.170 -0.002 0.000 0.295 45 I C 1.008 176.996 176.117 -0.215 0.000 1.291 45 I CA 0.684 61.625 61.300 -0.597 0.000 1.298 45 I CB -0.246 37.633 38.000 -0.202 0.000 1.026 45 I HN -0.106 nan 8.210 nan 0.000 0.491 46 M N 0.425 119.957 119.600 -0.113 0.000 2.405 46 M HA 0.297 4.776 4.480 -0.002 0.000 0.292 46 M C 0.339 176.733 176.300 0.158 0.000 1.111 46 M CA -0.083 55.256 55.300 0.065 0.000 0.979 46 M CB 0.406 33.002 32.600 -0.007 0.000 1.426 46 M HN 0.101 nan 8.290 nan 0.000 0.509 47 K N 0.246 120.725 120.400 0.131 0.000 2.149 47 K HA 0.246 4.565 4.320 -0.002 0.000 0.245 47 K C 1.051 177.877 176.600 0.377 0.000 1.024 47 K CA -0.099 56.342 56.287 0.256 0.000 0.899 47 K CB 0.876 33.562 32.500 0.309 0.000 1.038 47 K HN 0.130 nan 8.250 nan 0.000 0.496 48 M N 0.493 120.264 119.600 0.286 0.000 2.065 48 M HA -0.218 4.260 4.480 -0.002 0.000 0.259 48 M C 2.160 178.680 176.300 0.368 0.000 1.069 48 M CA 2.120 57.605 55.300 0.309 0.000 1.110 48 M CB -0.429 32.208 32.600 0.061 0.000 1.328 48 M HN 0.725 nan 8.290 nan 0.000 0.405 49 S N -0.609 115.176 115.700 0.141 0.000 2.453 49 S HA -0.120 4.349 4.470 -0.002 0.000 0.231 49 S C 1.585 176.265 174.600 0.135 0.000 1.005 49 S CA 0.736 58.967 58.200 0.052 0.000 0.949 49 S CB -0.926 62.140 63.200 -0.224 0.000 0.774 49 S HN 0.453 nan 8.310 nan 0.000 0.510 50 Y N 1.404 121.796 120.300 0.153 0.000 2.574 50 Y HA 0.176 4.725 4.550 -0.002 0.000 0.294 50 Y C 2.140 178.112 175.900 0.120 0.000 1.142 50 Y CA 0.525 58.709 58.100 0.140 0.000 1.314 50 Y CB -0.465 38.085 38.460 0.150 0.000 0.991 50 Y HN 0.261 nan 8.280 nan 0.000 0.555 51 M N -1.127 118.636 119.600 0.272 0.000 2.618 51 M HA 0.055 4.533 4.480 -0.002 0.000 0.240 51 M C -1.002 174.989 176.300 -0.515 0.000 1.123 51 M CA 0.541 55.803 55.300 -0.065 0.000 1.060 51 M CB -1.001 31.652 32.600 0.088 0.000 1.535 51 M HN 0.068 nan 8.290 nan 0.000 0.507 52 Y N -1.149 119.098 120.300 -0.087 0.000 2.477 52 Y HA 0.414 4.963 4.550 -0.003 0.000 0.347 52 Y C 0.139 175.963 175.900 -0.127 0.000 0.981 52 Y CA -1.155 56.844 58.100 -0.168 0.000 1.033 52 Y CB 1.771 40.125 38.460 -0.177 0.000 1.245 52 Y HN -0.122 nan 8.280 nan 0.000 0.455 53 S N 2.270 117.982 115.700 0.021 0.000 2.594 53 S HA 0.630 5.099 4.470 -0.002 0.000 0.322 53 S C 0.422 175.032 174.600 0.017 0.000 1.085 53 S CA 0.324 58.529 58.200 0.009 0.000 1.116 53 S CB -0.224 62.971 63.200 -0.009 0.000 0.979 53 S HN 1.331 nan 8.310 nan 0.000 0.465 54 G N 4.298 113.101 108.800 0.004 0.000 2.543 54 G HA2 -0.334 3.624 3.960 -0.002 0.000 0.286 54 G HA3 -0.334 3.624 3.960 -0.002 0.000 0.286 54 G C 1.012 175.906 174.900 -0.009 0.000 1.153 54 G CA 0.745 45.838 45.100 -0.013 0.000 0.968 54 G HN 1.798 nan 8.290 nan 0.000 0.544 55 S N 0.694 116.396 115.700 0.002 0.000 2.535 55 S HA 0.262 4.731 4.470 -0.002 0.000 0.214 55 S C 0.711 175.333 174.600 0.036 0.000 0.980 55 S CA 0.755 58.961 58.200 0.010 0.000 0.907 55 S CB 0.081 63.284 63.200 0.004 0.000 0.790 55 S HN 0.698 nan 8.310 nan 0.000 0.510 56 N N 1.056 119.767 118.700 0.019 0.000 2.489 56 N HA 0.450 5.188 4.740 -0.002 0.000 0.284 56 N C -1.140 174.271 175.510 -0.165 0.000 1.158 56 N CA -0.441 52.590 53.050 -0.031 0.000 0.965 56 N CB 0.489 38.985 38.487 0.016 0.000 1.195 56 N HN 0.136 nan 8.380 nan 0.000 0.506 57 F N 0.305 120.154 119.950 -0.169 0.000 2.429 57 F HA 0.191 4.716 4.527 -0.003 0.000 0.348 57 F C 1.256 176.767 175.800 -0.481 0.000 1.109 57 F CA 0.051 57.736 58.000 -0.525 0.000 1.232 57 F CB 0.863 39.529 39.000 -0.557 0.000 1.157 57 F HN 0.186 nan 8.300 nan 0.000 0.564 58 S N 3.405 118.820 115.700 -0.475 0.000 2.776 58 S HA 0.452 4.921 4.470 -0.002 0.000 0.284 58 S C -0.460 173.900 174.600 -0.400 0.000 1.160 58 S CA -0.531 57.484 58.200 -0.309 0.000 1.051 58 S CB -0.040 63.088 63.200 -0.120 0.000 1.037 58 S HN 0.455 nan 8.310 nan 0.000 0.485 59 F N 2.361 122.283 119.950 -0.046 0.000 2.653 59 F HA 0.211 4.736 4.527 -0.003 0.000 0.304 59 F C 2.202 178.052 175.800 0.082 0.000 1.092 59 F CA -0.198 57.780 58.000 -0.037 0.000 1.279 59 F CB -0.070 38.675 39.000 -0.426 0.000 1.044 59 F HN 0.476 nan 8.300 nan 0.000 0.564 60 T N 0.267 114.933 114.554 0.186 0.000 2.597 60 T HA -0.293 4.055 4.350 -0.002 0.000 0.267 60 T C 1.777 176.583 174.700 0.176 0.000 1.053 60 T CA 2.346 64.538 62.100 0.155 0.000 1.165 60 T CB -0.463 68.459 68.868 0.090 0.000 0.863 60 T HN 0.390 nan 8.240 nan 0.000 0.427 61 N N 0.645 119.454 118.700 0.182 0.000 2.216 61 N HA -0.073 4.666 4.740 -0.002 0.000 0.183 61 N C 2.282 177.964 175.510 0.286 0.000 1.017 61 N CA 1.186 54.354 53.050 0.196 0.000 0.861 61 N CB -0.086 38.522 38.487 0.201 0.000 0.986 61 N HN 0.439 nan 8.380 nan 0.000 0.428 62 S N 0.888 116.794 115.700 0.342 0.000 2.383 62 S HA -0.105 4.363 4.470 -0.002 0.000 0.227 62 S C 1.317 176.193 174.600 0.460 0.000 1.026 62 S CA 1.025 59.464 58.200 0.400 0.000 0.981 62 S CB -0.234 63.285 63.200 0.532 0.000 0.818 62 S HN 0.144 nan 8.310 nan 0.000 0.472 63 D N 1.805 122.482 120.400 0.463 0.000 2.123 63 D HA -0.102 4.536 4.640 -0.002 0.000 0.196 63 D C 2.057 178.530 176.300 0.288 0.000 0.992 63 D CA 1.224 55.447 54.000 0.373 0.000 0.833 63 D CB -0.372 40.594 40.800 0.276 0.000 0.954 63 D HN 0.487 nan 8.370 nan 0.000 0.455 64 R N -0.022 120.631 120.500 0.256 0.000 2.081 64 R HA -0.122 4.217 4.340 -0.002 0.000 0.235 64 R C 2.179 178.726 176.300 0.412 0.000 1.131 64 R CA 0.843 57.078 56.100 0.224 0.000 0.960 64 R CB -0.362 29.958 30.300 0.033 0.000 0.856 64 R HN 0.117 nan 8.270 nan 0.000 0.436 65 L N 0.035 121.539 121.223 0.469 0.000 2.044 65 L HA -0.071 4.268 4.340 -0.002 0.000 0.205 65 L C 2.037 179.101 176.870 0.323 0.000 1.075 65 L CA 1.458 56.542 54.840 0.407 0.000 0.747 65 L CB -0.411 41.766 42.059 0.197 0.000 0.903 65 L HN 0.024 nan 8.230 nan 0.000 0.435 66 V N -0.733 119.338 119.914 0.261 0.000 2.392 66 V HA -0.289 3.829 4.120 -0.002 0.000 0.249 66 V C 2.560 178.769 176.094 0.191 0.000 1.059 66 V CA 1.902 64.322 62.300 0.200 0.000 1.051 66 V CB -0.782 31.188 31.823 0.245 0.000 0.658 66 V HN 0.505 nan 8.190 nan 0.000 0.455 67 S N -1.700 114.133 115.700 0.220 0.000 2.368 67 S HA -0.223 4.246 4.470 -0.002 0.000 0.224 67 S C 1.480 176.181 174.600 0.169 0.000 1.029 67 S CA 1.518 59.816 58.200 0.163 0.000 0.988 67 S CB -0.442 62.851 63.200 0.156 0.000 0.838 67 S HN 0.781 nan 8.310 nan 0.000 0.462 68 W N 2.645 124.016 121.300 0.117 0.000 2.335 68 W HA -0.216 4.442 4.660 -0.003 0.000 0.311 68 W C 2.461 179.009 176.519 0.049 0.000 1.213 68 W CA 1.599 59.008 57.345 0.107 0.000 1.274 68 W CB -0.670 28.895 29.460 0.175 0.000 1.148 68 W HN 0.266 nan 8.180 nan 0.000 0.498 69 A N 0.824 123.799 122.820 0.257 0.000 1.859 69 A HA -0.194 4.124 4.320 -0.002 0.000 0.217 69 A C 2.112 179.612 177.584 -0.140 0.000 1.198 69 A CA 3.059 55.121 52.037 0.043 0.000 0.629 69 A CB -1.723 17.352 19.000 0.125 0.000 0.830 69 A HN 0.506 nan 8.150 nan 0.000 0.446 70 A N -1.046 121.735 122.820 -0.065 0.000 1.978 70 A HA -0.228 4.091 4.320 -0.002 0.000 0.220 70 A C 2.057 179.557 177.584 -0.140 0.000 1.170 70 A CA 1.767 53.758 52.037 -0.076 0.000 0.636 70 A CB -0.528 18.455 19.000 -0.028 0.000 0.810 70 A HN 0.711 nan 8.150 nan 0.000 0.448 71 Q N -0.842 118.831 119.800 -0.211 0.000 2.432 71 Q HA 0.067 4.405 4.340 -0.002 0.000 0.205 71 Q C 0.224 176.014 176.000 -0.350 0.000 0.945 71 Q CA 0.479 56.137 55.803 -0.240 0.000 0.924 71 Q CB 0.164 28.774 28.738 -0.214 0.000 1.016 71 Q HN 0.597 nan 8.270 nan 0.000 0.503 72 N N -0.451 117.937 118.700 -0.520 0.000 2.351 72 N HA 0.121 4.860 4.740 -0.002 0.000 0.254 72 N C 0.016 175.322 175.510 -0.339 0.000 1.241 72 N CA 0.525 53.234 53.050 -0.570 0.000 0.883 72 N CB 1.705 39.462 38.487 -1.216 0.000 1.202 72 N HN 0.273 nan 8.380 nan 0.000 0.512 73 G N 1.284 109.954 108.800 -0.216 0.000 2.147 73 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.244 73 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.244 73 G C -0.225 174.633 174.900 -0.070 0.000 1.005 73 G CA 0.053 45.084 45.100 -0.115 0.000 0.713 73 G HN 0.236 nan 8.290 nan 0.000 0.515 74 Q N 0.698 120.450 119.800 -0.080 0.000 2.333 74 Q HA 0.587 4.925 4.340 -0.002 0.000 0.267 74 Q C 0.707 176.704 176.000 -0.006 0.000 1.012 74 Q CA 0.147 55.943 55.803 -0.011 0.000 0.824 74 Q CB 1.770 30.526 28.738 0.030 0.000 1.290 74 Q HN 0.599 nan 8.270 nan 0.000 0.449 75 T N -2.005 112.555 114.554 0.010 0.000 2.770 75 T HA 0.640 4.988 4.350 -0.002 0.000 0.281 75 T C 0.242 174.941 174.700 -0.001 0.000 0.981 75 T CA -0.562 61.541 62.100 0.005 0.000 0.955 75 T CB 0.721 69.598 68.868 0.015 0.000 1.060 75 T HN 0.258 nan 8.240 nan 0.000 0.531 76 V N 1.388 121.283 119.914 -0.032 0.000 2.588 76 V HA 0.415 4.533 4.120 -0.002 0.000 0.304 76 V C -0.945 175.082 176.094 -0.112 0.000 1.042 76 V CA -0.941 61.311 62.300 -0.080 0.000 0.877 76 V CB 1.269 33.011 31.823 -0.133 0.000 0.996 76 V HN 1.089 nan 8.190 nan 0.000 0.425 77 H N 2.613 121.558 119.070 -0.208 0.000 2.504 77 H HA 0.702 5.257 4.556 -0.002 0.000 0.322 77 H C 0.195 175.329 175.328 -0.323 0.000 1.055 77 H CA 0.052 55.955 56.048 -0.242 0.000 1.231 77 H CB 1.590 31.259 29.762 -0.155 0.000 1.417 77 H HN 0.826 nan 8.280 nan 0.000 0.472 78 G N 3.047 111.269 108.800 -0.963 0.000 2.343 78 G HA2 0.363 4.322 3.960 -0.002 0.000 0.319 78 G HA3 0.363 4.322 3.960 -0.002 0.000 0.319 78 G C -1.392 173.201 174.900 -0.511 0.000 1.126 78 G CA -0.497 43.941 45.100 -1.105 0.000 0.889 78 G HN 0.816 nan 8.290 nan 0.000 0.457 79 H N 0.317 119.248 119.070 -0.232 0.000 2.974 79 H HA 0.575 5.130 4.556 -0.002 0.000 0.285 79 H C -0.728 174.647 175.328 0.079 0.000 1.227 79 H CA -0.164 55.835 56.048 -0.082 0.000 1.569 79 H CB 1.312 31.043 29.762 -0.052 0.000 1.648 79 H HN 0.669 nan 8.280 nan 0.000 0.521 80 T N 3.838 118.369 114.554 -0.038 0.000 2.957 80 T HA 0.185 4.534 4.350 -0.002 0.000 0.336 80 T C 0.597 175.357 174.700 0.101 0.000 1.462 80 T CA -0.656 61.436 62.100 -0.014 0.000 1.073 80 T CB 0.882 69.513 68.868 -0.395 0.000 1.319 80 T HN 0.449 nan 8.240 nan 0.000 0.485 81 L N 2.433 123.656 121.223 -0.001 0.000 2.093 81 L HA 0.262 4.601 4.340 -0.002 0.000 0.208 81 L C 0.305 177.195 176.870 0.033 0.000 1.085 81 L CA 0.749 55.538 54.840 -0.085 0.000 0.755 81 L CB 0.097 41.914 42.059 -0.403 0.000 0.904 81 L HN 0.407 nan 8.230 nan 0.000 0.435 82 V N -1.294 118.603 119.914 -0.027 0.000 2.532 82 V HA 0.319 4.438 4.120 -0.002 0.000 0.294 82 V C -1.555 174.586 176.094 0.079 0.000 1.036 82 V CA -0.602 61.620 62.300 -0.130 0.000 0.876 82 V CB 2.025 33.731 31.823 -0.195 0.000 1.012 82 V HN 0.189 nan 8.190 nan 0.000 0.432 83 W N 5.313 126.573 121.300 -0.067 0.000 3.217 83 W HA 0.537 5.195 4.660 -0.002 0.000 0.323 83 W C 1.040 177.713 176.519 0.257 0.000 1.216 83 W CA -0.909 56.490 57.345 0.091 0.000 1.194 83 W CB 1.532 30.967 29.460 -0.042 0.000 1.397 83 W HN 0.774 nan 8.180 nan 0.000 0.537 84 H N 0.947 120.120 119.070 0.172 0.000 2.436 84 H HA 0.217 4.771 4.556 -0.003 0.000 0.294 84 H C -1.591 173.605 175.328 -0.219 0.000 1.048 84 H CA 0.309 56.409 56.048 0.086 0.000 1.353 84 H CB -1.800 28.049 29.762 0.145 0.000 1.414 84 H HN 0.033 nan 8.280 nan 0.000 0.536 85 P HA 0.032 nan 4.420 nan 0.000 0.264 85 P C 0.692 177.786 177.300 -0.343 0.000 1.193 85 P CA 0.518 63.270 63.100 -0.580 0.000 0.763 85 P CB 0.904 32.117 31.700 -0.813 0.000 0.810 86 S N 2.368 117.978 115.700 -0.150 0.000 2.399 86 S HA -0.203 4.265 4.470 -0.002 0.000 0.231 86 S C 1.610 176.131 174.600 -0.131 0.000 1.022 86 S CA 1.387 59.507 58.200 -0.132 0.000 0.983 86 S CB -1.117 62.046 63.200 -0.061 0.000 0.803 86 S HN 0.689 nan 8.310 nan 0.000 0.480 87 Y N 2.854 123.050 120.300 -0.172 0.000 2.352 87 Y HA -0.067 4.482 4.550 -0.002 0.000 0.292 87 Y C 1.803 177.616 175.900 -0.144 0.000 1.136 87 Y CA 1.287 59.304 58.100 -0.138 0.000 1.227 87 Y CB -0.656 37.743 38.460 -0.102 0.000 0.991 87 Y HN 0.337 nan 8.280 nan 0.000 0.545 88 Q N 0.679 119.873 119.800 -1.011 0.000 2.194 88 Q HA 0.313 4.652 4.340 -0.002 0.000 0.214 88 Q C -0.488 175.236 176.000 -0.460 0.000 0.838 88 Q CA -0.031 55.257 55.803 -0.859 0.000 0.972 88 Q CB -0.388 27.703 28.738 -1.078 0.000 1.131 88 Q HN 0.491 nan 8.270 nan 0.000 0.498 89 L N 2.812 123.779 121.223 -0.426 0.000 2.410 89 L HA 0.345 4.683 4.340 -0.002 0.000 0.273 89 L C -2.048 174.514 176.870 -0.514 0.000 1.152 89 L CA -2.055 52.530 54.840 -0.425 0.000 0.855 89 L CB 0.390 42.208 42.059 -0.402 0.000 1.129 89 L HN 0.053 nan 8.230 nan 0.000 0.463 90 P HA 0.067 nan 4.420 nan 0.000 0.271 90 P C -0.098 176.699 177.300 -0.839 0.000 1.233 90 P CA -0.285 62.265 63.100 -0.916 0.000 0.789 90 P CB 0.522 31.326 31.700 -1.494 0.000 0.951 91 N N 0.430 118.770 118.700 -0.601 0.000 2.381 91 N HA -0.097 4.641 4.740 -0.002 0.000 0.182 91 N C 1.482 176.831 175.510 -0.269 0.000 1.025 91 N CA 0.797 53.634 53.050 -0.356 0.000 0.888 91 N CB -0.437 37.917 38.487 -0.223 0.000 0.965 91 N HN 0.664 nan 8.380 nan 0.000 0.438 92 W N 0.485 121.627 121.300 -0.262 0.000 2.519 92 W HA 0.240 4.898 4.660 -0.002 0.000 0.266 92 W C 0.087 176.515 176.519 -0.151 0.000 1.253 92 W CA -0.029 57.200 57.345 -0.193 0.000 1.274 92 W CB -0.401 28.923 29.460 -0.227 0.000 1.114 92 W HN -0.090 nan 8.180 nan 0.000 0.596 93 A N 2.170 124.547 122.820 -0.739 0.000 3.056 93 A HA 0.400 4.718 4.320 -0.002 0.000 0.274 93 A C -0.236 177.283 177.584 -0.110 0.000 1.661 93 A CA 0.174 51.858 52.037 -0.588 0.000 1.363 93 A CB -0.471 17.815 19.000 -1.190 0.000 1.139 93 A HN 0.127 nan 8.150 nan 0.000 0.598 94 S N 0.169 115.976 115.700 0.179 0.000 2.549 94 S HA 0.345 4.813 4.470 -0.002 0.000 0.280 94 S C 0.139 174.780 174.600 0.068 0.000 1.109 94 S CA -0.616 57.614 58.200 0.051 0.000 0.905 94 S CB 1.129 64.335 63.200 0.010 0.000 1.081 94 S HN 0.493 nan 8.310 nan 0.000 0.477 95 D N 2.275 122.644 120.400 -0.052 0.000 2.351 95 D HA -0.022 4.617 4.640 -0.002 0.000 0.216 95 D C 0.956 177.230 176.300 -0.042 0.000 0.968 95 D CA 0.971 54.914 54.000 -0.094 0.000 0.899 95 D CB 0.146 40.889 40.800 -0.095 0.000 0.907 95 D HN 0.422 nan 8.370 nan 0.000 0.514 96 S N 0.098 115.796 115.700 -0.004 0.000 2.556 96 S HA -0.014 4.454 4.470 -0.002 0.000 0.216 96 S C 0.613 175.238 174.600 0.040 0.000 0.970 96 S CA -0.489 57.715 58.200 0.007 0.000 0.912 96 S CB 0.209 63.408 63.200 -0.002 0.000 0.790 96 S HN 0.143 nan 8.310 nan 0.000 0.504 97 N N 1.857 120.615 118.700 0.097 0.000 2.420 97 N HA 0.411 5.150 4.740 -0.002 0.000 0.249 97 N C 0.642 176.233 175.510 0.134 0.000 1.033 97 N CA -0.131 53.004 53.050 0.141 0.000 0.944 97 N CB 1.130 39.767 38.487 0.250 0.000 1.113 97 N HN 0.062 nan 8.380 nan 0.000 0.502 98 A N 3.895 126.762 122.820 0.077 0.000 2.067 98 A HA -0.073 4.245 4.320 -0.002 0.000 0.219 98 A C 0.946 178.571 177.584 0.068 0.000 1.158 98 A CA 0.950 53.017 52.037 0.050 0.000 0.661 98 A CB -0.138 18.877 19.000 0.025 0.000 0.801 98 A HN 0.739 nan 8.150 nan 0.000 0.452 99 N N -1.061 117.694 118.700 0.092 0.000 2.320 99 N HA 0.115 4.854 4.740 -0.002 0.000 0.237 99 N C 0.562 176.142 175.510 0.117 0.000 1.129 99 N CA -0.203 52.892 53.050 0.075 0.000 0.854 99 N CB -0.152 38.355 38.487 0.034 0.000 1.083 99 N HN 0.474 nan 8.380 nan 0.000 0.504 100 F N 2.281 122.256 119.950 0.042 0.000 2.120 100 F HA -0.196 4.329 4.527 -0.003 0.000 0.300 100 F C 2.198 178.052 175.800 0.091 0.000 1.095 100 F CA 1.613 59.691 58.000 0.131 0.000 1.249 100 F CB 0.331 39.403 39.000 0.120 0.000 0.995 100 F HN -0.027 nan 8.300 nan 0.000 0.480 101 R N 0.370 121.018 120.500 0.246 0.000 2.073 101 R HA -0.172 4.166 4.340 -0.002 0.000 0.234 101 R C 2.167 178.536 176.300 0.116 0.000 1.134 101 R CA 1.963 58.146 56.100 0.138 0.000 0.952 101 R CB -1.091 29.186 30.300 -0.039 0.000 0.850 101 R HN 0.478 nan 8.270 nan 0.000 0.433 102 Q N 0.048 119.862 119.800 0.023 0.000 2.172 102 Q HA -0.099 4.239 4.340 -0.002 0.000 0.200 102 Q C 1.438 177.353 176.000 -0.143 0.000 0.964 102 Q CA 1.085 56.877 55.803 -0.019 0.000 0.855 102 Q CB 0.060 28.788 28.738 -0.017 0.000 0.918 102 Q HN 0.281 nan 8.270 nan 0.000 0.444 103 D N 0.015 120.221 120.400 -0.323 0.000 2.183 103 D HA -0.124 4.515 4.640 -0.002 0.000 0.203 103 D C 1.430 177.014 176.300 -1.192 0.000 0.969 103 D CA 0.685 54.197 54.000 -0.813 0.000 0.842 103 D CB -0.105 40.077 40.800 -1.029 0.000 0.957 103 D HN 0.158 nan 8.370 nan 0.000 0.484 104 F N 1.887 121.239 119.950 -0.997 0.000 2.084 104 F HA -0.135 4.390 4.527 -0.002 0.000 0.296 104 F C 2.268 178.005 175.800 -0.105 0.000 1.111 104 F CA 1.607 59.311 58.000 -0.493 0.000 1.224 104 F CB -0.144 38.887 39.000 0.052 0.000 0.991 104 F HN -0.071 nan 8.300 nan 0.000 0.471 105 A N 0.838 123.719 122.820 0.101 0.000 1.873 105 A HA -0.274 4.045 4.320 -0.002 0.000 0.218 105 A C 2.393 179.949 177.584 -0.047 0.000 1.193 105 A CA 2.007 54.074 52.037 0.049 0.000 0.629 105 A CB -1.059 18.006 19.000 0.107 0.000 0.826 105 A HN 0.495 nan 8.150 nan 0.000 0.447 106 R N -1.458 119.006 120.500 -0.060 0.000 2.105 106 R HA -0.213 4.126 4.340 -0.002 0.000 0.239 106 R C 2.263 178.630 176.300 0.113 0.000 1.135 106 R CA 1.734 57.844 56.100 0.016 0.000 0.967 106 R CB -0.529 29.792 30.300 0.034 0.000 0.861 106 R HN 0.827 nan 8.270 nan 0.000 0.442 107 H N 0.406 119.481 119.070 0.009 0.000 2.293 107 H HA -0.125 4.429 4.556 -0.003 0.000 0.300 107 H C 2.086 177.427 175.328 0.021 0.000 1.082 107 H CA 2.280 58.463 56.048 0.225 0.000 1.308 107 H CB -0.074 29.855 29.762 0.278 0.000 1.375 107 H HN 0.217 nan 8.280 nan 0.000 0.495 108 I N 0.725 121.206 120.570 -0.149 0.000 2.202 108 I HA -0.234 3.935 4.170 -0.002 0.000 0.242 108 I C 2.196 178.164 176.117 -0.247 0.000 1.091 108 I CA 1.210 62.344 61.300 -0.277 0.000 1.368 108 I CB -0.278 37.534 38.000 -0.313 0.000 1.058 108 I HN 0.185 nan 8.210 nan 0.000 0.410 109 D N 0.556 120.857 120.400 -0.166 0.000 2.104 109 D HA -0.158 4.481 4.640 -0.002 0.000 0.194 109 D C 2.238 178.428 176.300 -0.183 0.000 0.994 109 D CA 1.722 55.640 54.000 -0.136 0.000 0.830 109 D CB -0.379 40.371 40.800 -0.083 0.000 0.959 109 D HN 0.261 nan 8.370 nan 0.000 0.452 110 T N -0.038 114.368 114.554 -0.247 0.000 2.851 110 T HA -0.024 4.324 4.350 -0.002 0.000 0.262 110 T C 2.236 176.722 174.700 -0.356 0.000 1.043 110 T CA 0.504 62.368 62.100 -0.392 0.000 1.140 110 T CB -0.194 68.174 68.868 -0.832 0.000 0.872 110 T HN -0.047 nan 8.240 nan 0.000 0.446 111 V N 1.819 121.547 119.914 -0.310 0.000 2.307 111 V HA -0.099 4.020 4.120 -0.002 0.000 0.245 111 V C 2.927 179.016 176.094 -0.008 0.000 1.045 111 V CA 1.653 63.889 62.300 -0.107 0.000 1.024 111 V CB -1.196 30.527 31.823 -0.166 0.000 0.651 111 V HN 0.501 nan 8.190 nan 0.000 0.449 112 A N 0.132 122.838 122.820 -0.190 0.000 1.902 112 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 112 A C 2.420 180.026 177.584 0.036 0.000 1.181 112 A CA 2.200 54.179 52.037 -0.097 0.000 0.623 112 A CB -0.839 18.009 19.000 -0.253 0.000 0.818 112 A HN 0.573 nan 8.150 nan 0.000 0.443 113 A N -1.372 121.406 122.820 -0.071 0.000 1.933 113 A HA -0.226 4.092 4.320 -0.002 0.000 0.218 113 A C 2.130 179.623 177.584 -0.153 0.000 1.175 113 A CA 1.736 53.719 52.037 -0.088 0.000 0.628 113 A CB -0.959 17.971 19.000 -0.117 0.000 0.814 113 A HN 0.763 nan 8.150 nan 0.000 0.444 114 H N -1.640 117.213 119.070 -0.362 0.000 2.387 114 H HA -0.105 4.450 4.556 -0.003 0.000 0.299 114 H C 0.888 175.843 175.328 -0.622 0.000 1.090 114 H CA 1.740 57.385 56.048 -0.673 0.000 1.332 114 H CB -0.116 28.832 29.762 -1.358 0.000 1.386 114 H HN 0.485 nan 8.280 nan 0.000 0.516 115 F N 0.824 120.691 119.950 -0.139 0.000 2.732 115 F HA 0.322 4.847 4.527 -0.002 0.000 0.303 115 F C 1.336 177.119 175.800 -0.028 0.000 1.110 115 F CA 0.228 58.192 58.000 -0.060 0.000 1.355 115 F CB -0.115 38.989 39.000 0.172 0.000 1.081 115 F HN 0.085 nan 8.300 nan 0.000 0.565 116 A N 0.293 123.158 122.820 0.076 0.000 2.548 116 A HA 0.390 4.709 4.320 -0.002 0.000 0.247 116 A C 1.586 179.180 177.584 0.017 0.000 1.067 116 A CA 0.896 52.972 52.037 0.064 0.000 0.757 116 A CB -0.771 18.238 19.000 0.015 0.000 0.996 116 A HN 0.938 nan 8.150 nan 0.000 0.504 117 G N 1.657 110.480 108.800 0.039 0.000 2.225 117 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.254 117 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.254 117 G C 0.630 175.541 174.900 0.017 0.000 0.988 117 G CA 0.828 45.938 45.100 0.016 0.000 0.625 117 G HN 0.794 nan 8.290 nan 0.000 0.527 118 Q N -1.016 118.807 119.800 0.039 0.000 2.245 118 Q HA 0.554 4.892 4.340 -0.002 0.000 0.236 118 Q C 0.385 176.399 176.000 0.024 0.000 0.842 118 Q CA 0.266 56.099 55.803 0.050 0.000 0.945 118 Q CB 1.903 30.702 28.738 0.102 0.000 1.122 118 Q HN 0.357 nan 8.270 nan 0.000 0.506 119 V N 0.676 120.583 119.914 -0.011 0.000 2.769 119 V HA 0.193 4.311 4.120 -0.002 0.000 0.312 119 V C 0.269 176.318 176.094 -0.075 0.000 1.061 119 V CA -0.382 61.829 62.300 -0.149 0.000 0.931 119 V CB 2.114 33.703 31.823 -0.391 0.000 1.010 119 V HN 0.020 nan 8.190 nan 0.000 0.433 120 K N 1.799 122.160 120.400 -0.065 0.000 2.284 120 K HA 0.196 4.515 4.320 -0.002 0.000 0.198 120 K C 0.309 176.960 176.600 0.086 0.000 1.048 120 K CA 0.918 57.222 56.287 0.027 0.000 0.987 120 K CB 0.410 32.941 32.500 0.053 0.000 0.800 120 K HN 0.836 nan 8.250 nan 0.000 0.486 121 S N -1.910 113.815 115.700 0.042 0.000 2.611 121 S HA 0.454 4.923 4.470 -0.002 0.000 0.268 121 S C -1.802 172.777 174.600 -0.036 0.000 1.156 121 S CA -1.143 57.199 58.200 0.237 0.000 0.817 121 S CB 0.700 64.210 63.200 0.517 0.000 1.122 121 S HN 0.242 nan 8.310 nan 0.000 0.466 122 W N 0.447 121.852 121.300 0.176 0.000 3.022 122 W HA 0.448 5.107 4.660 -0.002 0.000 0.335 122 W C -1.312 175.217 176.519 0.016 0.000 1.133 122 W CA -0.360 56.935 57.345 -0.082 0.000 1.219 122 W CB 1.675 31.104 29.460 -0.052 0.000 1.409 122 W HN 0.581 nan 8.180 nan 0.000 0.507 123 D N 2.751 123.210 120.400 0.098 0.000 2.359 123 D HA 0.058 4.697 4.640 -0.002 0.000 0.250 123 D C 0.997 177.361 176.300 0.108 0.000 1.264 123 D CA 0.296 54.400 54.000 0.172 0.000 0.911 123 D CB 1.420 42.280 40.800 0.099 0.000 1.056 123 D HN 0.096 nan 8.370 nan 0.000 0.499 124 V N 2.396 122.302 119.914 -0.013 0.000 2.346 124 V HA -0.086 4.032 4.120 -0.002 0.000 0.244 124 V C 0.994 176.945 176.094 -0.238 0.000 1.037 124 V CA 0.947 63.056 62.300 -0.318 0.000 1.029 124 V CB 0.229 31.494 31.823 -0.930 0.000 0.663 124 V HN 0.296 nan 8.190 nan 0.000 0.454 125 V N 0.864 120.720 119.914 -0.097 0.000 2.531 125 V HA 0.464 4.582 4.120 -0.002 0.000 0.301 125 V C -0.839 175.248 176.094 -0.012 0.000 1.034 125 V CA -0.764 61.595 62.300 0.098 0.000 0.865 125 V CB 1.765 33.800 31.823 0.353 0.000 0.995 125 V HN 0.400 nan 8.190 nan 0.000 0.424 126 N N 2.691 121.392 118.700 0.001 0.000 2.408 126 N HA 0.394 5.132 4.740 -0.002 0.000 0.280 126 N C -0.096 175.505 175.510 0.153 0.000 1.002 126 N CA -0.288 52.670 53.050 -0.155 0.000 0.907 126 N CB 0.927 39.122 38.487 -0.486 0.000 1.161 126 N HN 0.764 nan 8.380 nan 0.000 0.488 127 E N 1.097 121.364 120.200 0.112 0.000 2.358 127 E HA -0.228 4.120 4.350 -0.002 0.000 0.246 127 E C -0.111 176.772 176.600 0.471 0.000 1.127 127 E CA 0.547 57.176 56.400 0.382 0.000 0.726 127 E CB -1.468 28.685 29.700 0.755 0.000 1.272 127 E HN 0.621 nan 8.360 nan 0.000 0.390 128 A N -0.008 123.145 122.820 0.555 0.000 2.167 128 A HA 0.117 4.435 4.320 -0.002 0.000 0.214 128 A C 0.926 178.743 177.584 0.387 0.000 1.151 128 A CA 0.348 52.731 52.037 0.577 0.000 0.735 128 A CB 0.225 19.631 19.000 0.678 0.000 0.802 128 A HN 0.269 nan 8.150 nan 0.000 0.467 129 L N -0.515 120.849 121.223 0.235 0.000 2.334 129 L HA 0.373 4.711 4.340 -0.002 0.000 0.277 129 L C 0.157 177.046 176.870 0.031 0.000 1.075 129 L CA -0.930 53.936 54.840 0.043 0.000 0.804 129 L CB 0.914 42.944 42.059 -0.048 0.000 1.174 129 L HN 0.351 nan 8.230 nan 0.000 0.438 130 F N 3.108 122.999 119.950 -0.098 0.000 2.602 130 F HA 0.047 4.572 4.527 -0.002 0.000 0.367 130 F C 0.254 176.004 175.800 -0.083 0.000 1.126 130 F CA 0.361 58.312 58.000 -0.083 0.000 1.321 130 F CB 0.335 39.283 39.000 -0.087 0.000 1.094 130 F HN 0.416 nan 8.300 nan 0.000 0.594 131 D N 3.452 123.216 120.400 -1.060 0.000 2.763 131 D HA 0.145 4.784 4.640 -0.002 0.000 0.235 131 D C 0.048 175.790 176.300 -0.929 0.000 1.334 131 D CA -0.271 53.290 54.000 -0.731 0.000 0.950 131 D CB 2.149 42.762 40.800 -0.312 0.000 1.433 131 D HN 0.560 nan 8.370 nan 0.000 0.580 132 S N 1.636 116.963 115.700 -0.623 0.000 2.419 132 S HA -0.108 4.361 4.470 -0.002 0.000 0.233 132 S C 1.646 176.169 174.600 -0.129 0.000 1.016 132 S CA 1.134 59.191 58.200 -0.239 0.000 0.974 132 S CB 0.197 63.423 63.200 0.045 0.000 0.786 132 S HN 0.603 nan 8.310 nan 0.000 0.492 133 A N 0.251 123.005 122.820 -0.109 0.000 2.251 133 A HA 0.179 4.498 4.320 -0.002 0.000 0.209 133 A C 0.680 178.274 177.584 0.016 0.000 1.187 133 A CA 0.299 52.316 52.037 -0.033 0.000 0.823 133 A CB 0.115 19.103 19.000 -0.020 0.000 0.846 133 A HN 0.278 nan 8.150 nan 0.000 0.486 134 D N -0.437 119.945 120.400 -0.030 0.000 2.968 134 D HA 0.232 4.871 4.640 -0.002 0.000 0.301 134 D C -1.413 174.854 176.300 -0.055 0.000 1.226 134 D CA -0.190 53.834 54.000 0.039 0.000 0.746 134 D CB 0.231 41.169 40.800 0.228 0.000 1.278 134 D HN 0.050 nan 8.370 nan 0.000 0.544 135 D N 1.197 121.571 120.400 -0.043 0.000 2.621 135 D HA 0.232 4.871 4.640 -0.002 0.000 0.274 135 D C -1.662 174.672 176.300 0.057 0.000 1.215 135 D CA -1.584 52.420 54.000 0.007 0.000 0.810 135 D CB 1.382 42.212 40.800 0.050 0.000 1.248 135 D HN 0.063 nan 8.370 nan 0.000 0.517 136 P HA -0.040 nan 4.420 nan 0.000 0.222 136 P C 0.323 177.651 177.300 0.048 0.000 1.147 136 P CA 0.816 63.947 63.100 0.051 0.000 0.790 136 P CB 0.504 32.234 31.700 0.050 0.000 0.780 137 D N -0.763 119.670 120.400 0.054 0.000 2.339 137 D HA 0.094 4.732 4.640 -0.002 0.000 0.217 137 D C 1.214 177.546 176.300 0.053 0.000 1.050 137 D CA 0.669 54.696 54.000 0.045 0.000 0.856 137 D CB -0.121 40.701 40.800 0.038 0.000 0.922 137 D HN 0.177 nan 8.370 nan 0.000 0.518 138 G N 2.420 111.265 108.800 0.075 0.000 2.273 138 G HA2 -0.367 3.591 3.960 -0.002 0.000 0.280 138 G HA3 -0.367 3.591 3.960 -0.002 0.000 0.280 138 G C 0.997 175.944 174.900 0.079 0.000 1.047 138 G CA 0.163 45.315 45.100 0.085 0.000 0.869 138 G HN 0.324 nan 8.290 nan 0.000 0.502 139 R N 0.156 120.715 120.500 0.099 0.000 2.148 139 R HA 0.320 4.659 4.340 -0.002 0.000 0.223 139 R C 1.832 178.139 176.300 0.013 0.000 1.088 139 R CA 0.758 56.894 56.100 0.059 0.000 0.985 139 R CB -0.115 30.224 30.300 0.065 0.000 0.880 139 R HN 1.651 nan 8.270 nan 0.000 0.451 140 G N 0.614 109.441 108.800 0.045 0.000 2.860 140 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.553 140 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.553 140 G C -0.509 173.975 174.900 -0.693 0.000 1.439 140 G CA -0.237 44.707 45.100 -0.260 0.000 0.879 140 G HN 0.235 nan 8.290 nan 0.000 0.545 141 S N -0.419 114.528 115.700 -1.254 0.000 2.545 141 S HA 0.650 5.118 4.470 -0.002 0.000 0.275 141 S C 0.653 175.007 174.600 -0.411 0.000 1.299 141 S CA 0.666 58.241 58.200 -1.042 0.000 1.048 141 S CB 0.699 63.301 63.200 -0.998 0.000 0.938 141 S HN 2.148 nan 8.310 nan 0.000 0.496 142 A N 5.021 127.688 122.820 -0.256 0.000 2.394 142 A HA 0.507 4.825 4.320 -0.002 0.000 0.333 142 A C 0.582 178.209 177.584 0.072 0.000 1.397 142 A CA -0.609 51.380 52.037 -0.080 0.000 0.884 142 A CB -0.474 18.476 19.000 -0.083 0.000 1.147 142 A HN 0.987 nan 8.150 nan 0.000 0.505 143 N N 1.072 119.807 118.700 0.059 0.000 2.708 143 N HA -0.233 4.505 4.740 -0.002 0.000 0.249 143 N C 1.082 176.639 175.510 0.078 0.000 1.097 143 N CA 2.473 55.595 53.050 0.120 0.000 0.710 143 N CB -1.000 37.630 38.487 0.240 0.000 1.032 143 N HN 1.919 nan 8.380 nan 0.000 0.551 144 G N -2.565 106.199 108.800 -0.059 0.000 2.254 144 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.225 144 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.225 144 G C -0.078 174.680 174.900 -0.238 0.000 1.003 144 G CA 0.194 45.180 45.100 -0.189 0.000 0.622 144 G HN 0.392 nan 8.290 nan 0.000 0.507 145 Y N 1.375 121.655 120.300 -0.033 0.000 2.299 145 Y HA 0.600 5.149 4.550 -0.002 0.000 0.326 145 Y C 1.148 176.972 175.900 -0.126 0.000 1.164 145 Y CA -0.584 57.480 58.100 -0.061 0.000 1.234 145 Y CB 0.719 39.119 38.460 -0.100 0.000 1.219 145 Y HN 0.219 nan 8.280 nan 0.000 0.497 146 R N 2.380 122.977 120.500 0.162 0.000 2.489 146 R HA 0.031 4.369 4.340 -0.002 0.000 0.287 146 R C -0.507 175.747 176.300 -0.078 0.000 1.053 146 R CA -0.050 56.122 56.100 0.120 0.000 1.036 146 R CB 0.377 30.730 30.300 0.090 0.000 0.966 146 R HN 0.765 nan 8.270 nan 0.000 0.432 147 Q N 2.819 122.559 119.800 -0.100 0.000 3.247 147 Q HA 0.074 4.412 4.340 -0.002 0.000 0.326 147 Q C 0.075 176.115 176.000 0.068 0.000 1.402 147 Q CA -0.311 55.430 55.803 -0.103 0.000 0.994 147 Q CB 0.589 29.294 28.738 -0.055 0.000 1.647 147 Q HN 0.651 nan 8.270 nan 0.000 0.523 148 S N -1.457 114.317 115.700 0.123 0.000 2.626 148 S HA 0.078 4.546 4.470 -0.002 0.000 0.257 148 S C 1.249 175.847 174.600 -0.003 0.000 1.288 148 S CA -0.660 57.602 58.200 0.102 0.000 0.980 148 S CB 1.144 64.496 63.200 0.253 0.000 0.975 148 S HN 0.275 nan 8.310 nan 0.000 0.577 149 V N 0.595 120.400 119.914 -0.182 0.000 2.392 149 V HA -0.131 3.988 4.120 -0.002 0.000 0.249 149 V C 1.832 177.660 176.094 -0.444 0.000 1.059 149 V CA 1.992 64.078 62.300 -0.356 0.000 1.051 149 V CB -1.188 30.381 31.823 -0.424 0.000 0.658 149 V HN 0.790 nan 8.190 nan 0.000 0.455 150 F N -0.856 119.063 119.950 -0.052 0.000 2.113 150 F HA -0.098 4.428 4.527 -0.002 0.000 0.297 150 F C 2.264 177.836 175.800 -0.380 0.000 1.103 150 F CA 2.066 59.927 58.000 -0.231 0.000 1.248 150 F CB -1.307 37.280 39.000 -0.688 0.000 0.999 150 F HN 0.243 nan 8.300 nan 0.000 0.475 151 Y N 1.225 121.367 120.300 -0.263 0.000 2.181 151 Y HA -0.198 4.351 4.550 -0.002 0.000 0.288 151 Y C 2.533 178.448 175.900 0.026 0.000 1.146 151 Y CA 1.570 59.704 58.100 0.057 0.000 1.164 151 Y CB -0.248 38.318 38.460 0.177 0.000 0.982 151 Y HN -0.115 nan 8.280 nan 0.000 0.515 152 R N -0.511 120.039 120.500 0.084 0.000 2.075 152 R HA -0.147 4.191 4.340 -0.002 0.000 0.232 152 R C 2.133 178.330 176.300 -0.172 0.000 1.126 152 R CA 1.446 57.532 56.100 -0.022 0.000 0.963 152 R CB -0.330 29.937 30.300 -0.055 0.000 0.858 152 R HN 0.396 nan 8.270 nan 0.000 0.435 153 Q N -0.592 119.013 119.800 -0.326 0.000 2.378 153 Q HA -0.022 4.316 4.340 -0.002 0.000 0.205 153 Q C 1.275 177.080 176.000 -0.325 0.000 0.954 153 Q CA 0.960 56.465 55.803 -0.497 0.000 0.901 153 Q CB 0.283 28.236 28.738 -1.309 0.000 0.981 153 Q HN 0.300 nan 8.270 nan 0.000 0.483 154 F N -0.366 119.430 119.950 -0.256 0.000 2.714 154 F HA 0.206 4.732 4.527 -0.002 0.000 0.294 154 F C 1.386 177.062 175.800 -0.207 0.000 1.120 154 F CA 0.594 58.494 58.000 -0.166 0.000 1.398 154 F CB 0.388 39.347 39.000 -0.069 0.000 1.120 154 F HN 0.098 nan 8.300 nan 0.000 0.589 155 G N 0.927 109.644 108.800 -0.138 0.000 2.314 155 G HA2 0.144 4.102 3.960 -0.002 0.000 0.292 155 G HA3 0.144 4.102 3.960 -0.002 0.000 0.292 155 G C 0.448 175.152 174.900 -0.327 0.000 1.059 155 G CA 0.251 45.225 45.100 -0.210 0.000 0.982 155 G HN 1.020 nan 8.290 nan 0.000 0.505 156 G N -1.351 107.041 108.800 -0.680 0.000 2.369 156 G HA2 0.565 4.524 3.960 -0.002 0.000 0.293 156 G HA3 0.565 4.524 3.960 -0.002 0.000 0.293 156 G C -2.128 172.416 174.900 -0.594 0.000 1.301 156 G CA 0.204 44.834 45.100 -0.783 0.000 0.913 156 G HN 0.484 nan 8.290 nan 0.000 0.540 157 P HA 0.124 nan 4.420 nan 0.000 0.253 157 P C 0.908 177.988 177.300 -0.367 0.000 1.260 157 P CA 0.612 63.465 63.100 -0.412 0.000 0.800 157 P CB 0.681 31.891 31.700 -0.816 0.000 1.162 158 E N 1.306 121.396 120.200 -0.183 0.000 2.267 158 E HA -0.223 4.125 4.350 -0.002 0.000 0.197 158 E C 1.819 178.274 176.600 -0.241 0.000 0.998 158 E CA 1.197 57.535 56.400 -0.104 0.000 0.830 158 E CB -1.246 28.512 29.700 0.097 0.000 0.751 158 E HN 0.433 nan 8.360 nan 0.000 0.491 159 Y N -0.997 118.944 120.300 -0.599 0.000 2.333 159 Y HA -0.047 4.502 4.550 -0.003 0.000 0.290 159 Y C 1.818 177.578 175.900 -0.233 0.000 1.144 159 Y CA 1.048 58.502 58.100 -1.076 0.000 1.228 159 Y CB -0.563 37.111 38.460 -1.309 0.000 0.985 159 Y HN 0.028 nan 8.280 nan 0.000 0.542 160 I N 1.110 121.252 120.570 -0.712 0.000 2.163 160 I HA -0.242 3.927 4.170 -0.002 0.000 0.240 160 I C 1.809 177.977 176.117 0.085 0.000 1.081 160 I CA 1.728 62.849 61.300 -0.299 0.000 1.353 160 I CB -0.520 37.283 38.000 -0.327 0.000 1.054 160 I HN 0.155 nan 8.210 nan 0.000 0.407 161 D N 0.774 121.167 120.400 -0.013 0.000 2.116 161 D HA -0.257 4.381 4.640 -0.002 0.000 0.193 161 D C 2.047 178.436 176.300 0.147 0.000 0.998 161 D CA 1.332 55.374 54.000 0.069 0.000 0.836 161 D CB -0.250 40.556 40.800 0.009 0.000 0.951 161 D HN 0.222 nan 8.370 nan 0.000 0.449 162 E N 0.109 120.387 120.200 0.130 0.000 2.106 162 E HA -0.043 4.306 4.350 -0.002 0.000 0.192 162 E C 1.928 178.670 176.600 0.237 0.000 0.984 162 E CA 1.139 57.669 56.400 0.216 0.000 0.806 162 E CB -0.390 29.495 29.700 0.309 0.000 0.750 162 E HN 0.245 nan 8.360 nan 0.000 0.458 163 A N -0.500 122.468 122.820 0.246 0.000 1.902 163 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 163 A C 2.055 179.606 177.584 -0.055 0.000 1.181 163 A CA 1.297 53.375 52.037 0.067 0.000 0.623 163 A CB -0.860 18.163 19.000 0.038 0.000 0.818 163 A HN 0.322 nan 8.150 nan 0.000 0.443 164 F N -0.316 119.657 119.950 0.038 0.000 2.113 164 F HA -0.090 4.436 4.527 -0.003 0.000 0.297 164 F C 2.615 178.427 175.800 0.019 0.000 1.103 164 F CA 1.691 59.706 58.000 0.025 0.000 1.248 164 F CB -0.254 38.763 39.000 0.029 0.000 0.999 164 F HN 0.079 nan 8.300 nan 0.000 0.475 165 R N -0.065 120.562 120.500 0.211 0.000 2.096 165 R HA -0.121 4.218 4.340 -0.002 0.000 0.235 165 R C 2.255 178.603 176.300 0.081 0.000 1.127 165 R CA 1.322 57.501 56.100 0.131 0.000 0.968 165 R CB -0.260 30.109 30.300 0.115 0.000 0.861 165 R HN 0.280 nan 8.270 nan 0.000 0.440 166 R N -0.313 120.223 120.500 0.059 0.000 2.119 166 R HA 0.046 4.385 4.340 -0.002 0.000 0.222 166 R C 2.213 178.488 176.300 -0.043 0.000 1.088 166 R CA 0.943 57.049 56.100 0.010 0.000 0.984 166 R CB -0.105 30.195 30.300 0.001 0.000 0.884 166 R HN 0.161 nan 8.270 nan 0.000 0.447 167 A N 1.421 124.196 122.820 -0.075 0.000 1.898 167 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 167 A C 2.134 179.705 177.584 -0.022 0.000 1.181 167 A CA 1.297 53.258 52.037 -0.127 0.000 0.620 167 A CB -0.329 18.537 19.000 -0.224 0.000 0.819 167 A HN 0.098 nan 8.150 nan 0.000 0.442 168 R N 0.398 120.921 120.500 0.037 0.000 2.083 168 R HA -0.085 4.253 4.340 -0.002 0.000 0.237 168 R C 2.059 178.384 176.300 0.042 0.000 1.137 168 R CA 2.150 58.289 56.100 0.065 0.000 0.951 168 R CB -0.845 29.507 30.300 0.087 0.000 0.851 168 R HN 0.385 nan 8.270 nan 0.000 0.434 169 A N -0.373 122.463 122.820 0.028 0.000 1.968 169 A HA 0.108 4.426 4.320 -0.002 0.000 0.217 169 A C 2.243 179.829 177.584 0.004 0.000 1.169 169 A CA 1.477 53.525 52.037 0.018 0.000 0.638 169 A CB -0.672 18.339 19.000 0.018 0.000 0.812 169 A HN 0.492 nan 8.150 nan 0.000 0.446 170 A N -1.388 121.425 122.820 -0.011 0.000 1.984 170 A HA 0.183 4.501 4.320 -0.002 0.000 0.214 170 A C 0.733 178.315 177.584 -0.002 0.000 1.173 170 A CA 1.255 53.277 52.037 -0.026 0.000 0.673 170 A CB 0.099 19.062 19.000 -0.062 0.000 0.830 170 A HN 0.341 nan 8.150 nan 0.000 0.453 171 D N -1.403 119.014 120.400 0.028 0.000 2.364 171 D HA 0.265 4.904 4.640 -0.002 0.000 0.251 171 D C -2.304 174.043 176.300 0.078 0.000 1.282 171 D CA -1.681 52.359 54.000 0.066 0.000 0.927 171 D CB 1.343 42.225 40.800 0.136 0.000 1.267 171 D HN -0.004 nan 8.370 nan 0.000 0.531 172 P HA -0.082 nan 4.420 nan 0.000 0.230 172 P C 1.135 178.478 177.300 0.070 0.000 1.158 172 P CA 0.834 63.969 63.100 0.060 0.000 0.769 172 P CB 0.003 31.728 31.700 0.041 0.000 0.807 173 T N -3.547 111.052 114.554 0.076 0.000 3.067 173 T HA 0.285 4.633 4.350 -0.002 0.000 0.261 173 T C 1.047 175.810 174.700 0.105 0.000 1.110 173 T CA 0.053 62.199 62.100 0.077 0.000 1.113 173 T CB -0.508 68.397 68.868 0.062 0.000 0.917 173 T HN 0.062 nan 8.240 nan 0.000 0.499 174 A N 1.419 124.326 122.820 0.144 0.000 2.388 174 A HA 0.424 4.742 4.320 -0.002 0.000 0.257 174 A C 0.039 177.737 177.584 0.190 0.000 1.095 174 A CA -0.593 51.560 52.037 0.194 0.000 0.791 174 A CB 0.149 19.347 19.000 0.329 0.000 1.029 174 A HN 0.568 nan 8.150 nan 0.000 0.489 175 E N 1.235 121.560 120.200 0.209 0.000 2.194 175 E HA 0.358 4.706 4.350 -0.002 0.000 0.284 175 E C -1.082 175.663 176.600 0.241 0.000 1.035 175 E CA -0.006 56.501 56.400 0.178 0.000 0.836 175 E CB 0.818 30.658 29.700 0.233 0.000 1.070 175 E HN 0.516 nan 8.360 nan 0.000 0.401 176 L N 4.438 125.742 121.223 0.136 0.000 2.287 176 L HA 0.401 4.740 4.340 -0.002 0.000 0.287 176 L C -0.799 176.223 176.870 0.253 0.000 1.022 176 L CA -0.708 54.302 54.840 0.284 0.000 0.814 176 L CB 0.299 42.578 42.059 0.367 0.000 1.217 176 L HN 0.500 nan 8.230 nan 0.000 0.420 177 Y N 1.663 122.224 120.300 0.435 0.000 2.446 177 Y HA 0.353 4.902 4.550 -0.002 0.000 0.338 177 Y C -0.438 175.753 175.900 0.484 0.000 1.055 177 Y CA -0.542 57.803 58.100 0.408 0.000 1.101 177 Y CB 2.008 40.650 38.460 0.304 0.000 1.221 177 Y HN 0.365 nan 8.280 nan 0.000 0.460 178 Y N 3.203 123.822 120.300 0.533 0.000 2.328 178 Y HA 0.437 4.985 4.550 -0.002 0.000 0.337 178 Y C -0.932 175.108 175.900 0.235 0.000 1.008 178 Y CA -0.887 57.459 58.100 0.409 0.000 1.129 178 Y CB 0.678 39.309 38.460 0.285 0.000 1.185 178 Y HN 0.691 nan 8.280 nan 0.000 0.476 179 N N 4.212 122.459 118.700 -0.755 0.000 2.314 179 N HA 0.441 5.180 4.740 -0.002 0.000 0.304 179 N C -1.933 173.229 175.510 -0.579 0.000 1.073 179 N CA -0.318 52.458 53.050 -0.456 0.000 0.822 179 N CB 1.400 39.760 38.487 -0.212 0.000 1.280 179 N HN 0.788 nan 8.380 nan 0.000 0.489 180 D N 0.185 120.405 120.400 -0.299 0.000 2.692 180 D HA 0.345 4.984 4.640 -0.002 0.000 0.290 180 D C -1.485 174.810 176.300 -0.008 0.000 1.281 180 D CA -0.314 53.609 54.000 -0.128 0.000 0.804 180 D CB 1.020 41.764 40.800 -0.093 0.000 1.331 180 D HN 0.323 nan 8.370 nan 0.000 0.432 181 F N 0.058 120.000 119.950 -0.013 0.000 2.575 181 F HA 0.565 5.090 4.527 -0.003 0.000 0.330 181 F C 0.949 176.793 175.800 0.074 0.000 1.056 181 F CA -0.732 57.297 58.000 0.049 0.000 0.964 181 F CB 0.710 39.787 39.000 0.128 0.000 1.258 181 F HN 0.251 nan 8.300 nan 0.000 0.484 182 N N -1.069 117.756 118.700 0.207 0.000 2.900 182 N HA -0.226 4.512 4.740 -0.002 0.000 0.240 182 N C 1.005 176.544 175.510 0.049 0.000 0.953 182 N CA 1.743 54.864 53.050 0.118 0.000 0.950 182 N CB -1.695 36.821 38.487 0.048 0.000 1.102 182 N HN 0.989 nan 8.380 nan 0.000 0.593 183 T N -1.510 113.066 114.554 0.037 0.000 3.085 183 T HA -0.065 4.283 4.350 -0.002 0.000 0.263 183 T C 1.392 176.260 174.700 0.280 0.000 1.127 183 T CA 1.150 63.288 62.100 0.063 0.000 1.103 183 T CB 0.054 68.853 68.868 -0.115 0.000 0.921 183 T HN 0.443 nan 8.240 nan 0.000 0.510 184 E N 1.898 122.289 120.200 0.318 0.000 2.502 184 E HA -0.060 4.289 4.350 -0.002 0.000 0.194 184 E C 1.228 177.859 176.600 0.052 0.000 1.062 184 E CA 0.442 56.965 56.400 0.204 0.000 0.867 184 E CB -0.235 29.536 29.700 0.118 0.000 0.888 184 E HN 0.663 nan 8.360 nan 0.000 0.510 185 E N 0.856 121.087 120.200 0.052 0.000 2.358 185 E HA -0.073 4.276 4.350 -0.002 0.000 0.195 185 E C 0.212 176.814 176.600 0.002 0.000 1.010 185 E CA 0.363 56.755 56.400 -0.014 0.000 0.856 185 E CB -0.206 29.533 29.700 0.064 0.000 0.795 185 E HN 0.177 nan 8.360 nan 0.000 0.504 186 N N -0.432 118.289 118.700 0.036 0.000 2.776 186 N HA -0.139 4.600 4.740 -0.002 0.000 0.250 186 N C -0.233 175.297 175.510 0.034 0.000 1.112 186 N CA 0.821 53.891 53.050 0.033 0.000 0.733 186 N CB -1.116 37.377 38.487 0.010 0.000 1.097 186 N HN 0.296 nan 8.380 nan 0.000 0.558 187 G N -1.229 107.597 108.800 0.042 0.000 3.019 187 G HA2 0.656 4.615 3.960 -0.002 0.000 0.152 187 G HA3 0.656 4.615 3.960 -0.002 0.000 0.152 187 G C 1.107 176.023 174.900 0.027 0.000 1.320 187 G CA 0.237 45.361 45.100 0.041 0.000 1.013 187 G HN 0.467 nan 8.290 nan 0.000 0.593 188 A N -0.396 122.439 122.820 0.025 0.000 1.908 188 A HA -0.073 4.245 4.320 -0.002 0.000 0.218 188 A C 2.180 179.761 177.584 -0.005 0.000 1.181 188 A CA 2.373 54.418 52.037 0.013 0.000 0.627 188 A CB -0.535 18.480 19.000 0.024 0.000 0.818 188 A HN 0.510 nan 8.150 nan 0.000 0.445 189 K N -1.124 119.269 120.400 -0.010 0.000 2.148 189 K HA -0.098 4.221 4.320 -0.002 0.000 0.204 189 K C 1.985 178.560 176.600 -0.041 0.000 1.050 189 K CA 1.553 57.813 56.287 -0.045 0.000 0.942 189 K CB -0.230 32.219 32.500 -0.084 0.000 0.724 189 K HN 0.490 nan 8.250 nan 0.000 0.446 190 T N 0.283 114.835 114.554 -0.004 0.000 2.720 190 T HA -0.123 4.226 4.350 -0.002 0.000 0.268 190 T C 1.699 176.396 174.700 -0.005 0.000 1.037 190 T CA 1.897 64.008 62.100 0.019 0.000 1.144 190 T CB -0.316 68.585 68.868 0.055 0.000 0.864 190 T HN 0.317 nan 8.240 nan 0.000 0.444 191 T N 1.787 116.333 114.554 -0.013 0.000 2.821 191 T HA 0.052 4.401 4.350 -0.002 0.000 0.267 191 T C 2.406 177.073 174.700 -0.054 0.000 1.046 191 T CA 1.026 63.112 62.100 -0.023 0.000 1.139 191 T CB -0.462 68.397 68.868 -0.015 0.000 0.871 191 T HN 0.427 nan 8.240 nan 0.000 0.454 192 A N 1.253 124.027 122.820 -0.077 0.000 1.933 192 A HA 0.007 4.326 4.320 -0.002 0.000 0.218 192 A C 2.213 179.692 177.584 -0.174 0.000 1.175 192 A CA 1.124 53.077 52.037 -0.140 0.000 0.628 192 A CB -0.746 18.164 19.000 -0.151 0.000 0.814 192 A HN 0.405 nan 8.150 nan 0.000 0.444 193 L N -0.073 121.074 121.223 -0.127 0.000 2.017 193 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 193 L C 2.396 179.199 176.870 -0.112 0.000 1.073 193 L CA 1.879 56.642 54.840 -0.128 0.000 0.745 193 L CB -0.555 41.452 42.059 -0.085 0.000 0.894 193 L HN 0.153 nan 8.230 nan 0.000 0.432 194 V N 0.286 120.160 119.914 -0.067 0.000 2.287 194 V HA -0.368 3.750 4.120 -0.002 0.000 0.248 194 V C 2.507 178.563 176.094 -0.064 0.000 1.053 194 V CA 2.277 64.549 62.300 -0.047 0.000 1.027 194 V CB -0.952 30.857 31.823 -0.024 0.000 0.646 194 V HN 0.660 nan 8.190 nan 0.000 0.447 195 N N -0.162 118.493 118.700 -0.075 0.000 2.120 195 N HA -0.183 4.555 4.740 -0.002 0.000 0.188 195 N C 2.058 177.530 175.510 -0.063 0.000 1.024 195 N CA 1.731 54.744 53.050 -0.062 0.000 0.852 195 N CB -0.020 38.424 38.487 -0.072 0.000 1.003 195 N HN 0.483 nan 8.380 nan 0.000 0.424 196 L N 1.039 122.184 121.223 -0.131 0.000 1.970 196 L HA -0.168 4.170 4.340 -0.002 0.000 0.212 196 L C 2.289 179.073 176.870 -0.144 0.000 1.071 196 L CA 1.235 56.000 54.840 -0.125 0.000 0.751 196 L CB -0.347 41.534 42.059 -0.298 0.000 0.889 196 L HN -0.029 nan 8.230 nan 0.000 0.432 197 V N -0.394 119.417 119.914 -0.172 0.000 2.358 197 V HA -0.287 3.831 4.120 -0.002 0.000 0.246 197 V C 2.468 178.496 176.094 -0.110 0.000 1.047 197 V CA 1.887 64.092 62.300 -0.158 0.000 1.035 197 V CB -0.573 31.181 31.823 -0.116 0.000 0.658 197 V HN 0.550 nan 8.190 nan 0.000 0.452 198 Q N 0.663 120.418 119.800 -0.076 0.000 2.096 198 Q HA -0.229 4.110 4.340 -0.002 0.000 0.204 198 Q C 2.290 178.259 176.000 -0.052 0.000 0.982 198 Q CA 2.113 57.884 55.803 -0.054 0.000 0.850 198 Q CB -0.455 28.261 28.738 -0.036 0.000 0.901 198 Q HN 0.596 nan 8.270 nan 0.000 0.422 199 R N -0.530 119.944 120.500 -0.044 0.000 2.083 199 R HA -0.128 4.210 4.340 -0.002 0.000 0.237 199 R C 2.180 178.442 176.300 -0.062 0.000 1.137 199 R CA 1.579 57.660 56.100 -0.032 0.000 0.951 199 R CB -0.414 29.890 30.300 0.007 0.000 0.851 199 R HN 0.378 nan 8.270 nan 0.000 0.434 200 L N 0.769 121.930 121.223 -0.102 0.000 2.012 200 L HA -0.233 4.106 4.340 -0.002 0.000 0.210 200 L C 2.568 179.364 176.870 -0.122 0.000 1.073 200 L CA 1.430 56.183 54.840 -0.144 0.000 0.748 200 L CB -0.595 41.316 42.059 -0.247 0.000 0.891 200 L HN 0.300 nan 8.230 nan 0.000 0.431 201 L N -0.321 120.836 121.223 -0.110 0.000 2.042 201 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 201 L C 2.353 179.189 176.870 -0.057 0.000 1.076 201 L CA 1.114 55.904 54.840 -0.082 0.000 0.749 201 L CB -0.778 41.240 42.059 -0.068 0.000 0.893 201 L HN 0.351 nan 8.230 nan 0.000 0.432 202 N N 0.518 119.189 118.700 -0.048 0.000 2.205 202 N HA -0.179 4.560 4.740 -0.002 0.000 0.186 202 N C 1.224 176.716 175.510 -0.030 0.000 1.015 202 N CA 1.313 54.343 53.050 -0.033 0.000 0.862 202 N CB -0.516 37.956 38.487 -0.026 0.000 0.986 202 N HN 0.511 nan 8.380 nan 0.000 0.429 203 N N -0.468 118.209 118.700 -0.038 0.000 2.336 203 N HA 0.121 4.859 4.740 -0.002 0.000 0.189 203 N C 0.542 176.035 175.510 -0.027 0.000 1.113 203 N CA 0.235 53.267 53.050 -0.029 0.000 0.858 203 N CB 0.507 38.974 38.487 -0.033 0.000 0.970 203 N HN 0.174 nan 8.380 nan 0.000 0.471 204 G N 0.987 109.766 108.800 -0.036 0.000 2.160 204 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.251 204 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.251 204 G C 0.082 174.961 174.900 -0.034 0.000 1.008 204 G CA -0.132 44.950 45.100 -0.030 0.000 0.724 204 G HN 0.152 nan 8.290 nan 0.000 0.514 205 V N 1.988 121.864 119.914 -0.063 0.000 2.637 205 V HA 0.286 4.404 4.120 -0.002 0.000 0.296 205 V C -0.626 175.410 176.094 -0.097 0.000 1.046 205 V CA -0.463 61.793 62.300 -0.074 0.000 1.066 205 V CB 1.257 32.996 31.823 -0.139 0.000 0.968 205 V HN 0.274 nan 8.190 nan 0.000 0.483 206 P HA 0.133 nan 4.420 nan 0.000 0.231 206 P C -0.212 177.079 177.300 -0.014 0.000 1.756 206 P CA 0.261 63.367 63.100 0.010 0.000 0.990 206 P CB -0.083 31.669 31.700 0.088 0.000 1.973 207 I N 0.824 121.246 120.570 -0.247 0.000 2.371 207 I HA 0.116 4.285 4.170 -0.002 0.000 0.290 207 I C 0.568 176.597 176.117 -0.145 0.000 1.028 207 I CA -0.210 60.870 61.300 -0.368 0.000 1.345 207 I CB 1.021 38.611 38.000 -0.683 0.000 1.407 207 I HN -0.084 nan 8.210 nan 0.000 0.501 208 D N 5.834 126.178 120.400 -0.093 0.000 2.355 208 D HA 0.239 4.878 4.640 -0.002 0.000 0.206 208 D C 0.556 176.698 176.300 -0.263 0.000 1.010 208 D CA 0.441 54.348 54.000 -0.154 0.000 0.875 208 D CB 0.991 41.709 40.800 -0.137 0.000 0.966 208 D HN 0.698 nan 8.370 nan 0.000 0.512 209 G N -0.381 108.198 108.800 -0.367 0.000 2.550 209 G HA2 0.441 4.400 3.960 -0.002 0.000 0.293 209 G HA3 0.441 4.400 3.960 -0.002 0.000 0.293 209 G C -1.826 173.130 174.900 0.093 0.000 1.402 209 G CA -0.470 44.484 45.100 -0.244 0.000 0.784 209 G HN -0.075 nan 8.290 nan 0.000 0.482 210 V N 0.002 120.111 119.914 0.325 0.000 2.540 210 V HA 0.765 4.884 4.120 -0.002 0.000 0.302 210 V C 0.679 177.003 176.094 0.384 0.000 1.035 210 V CA -0.103 62.398 62.300 0.335 0.000 0.873 210 V CB 1.670 33.593 31.823 0.165 0.000 0.992 210 V HN 1.196 nan 8.190 nan 0.000 0.428 211 G N 3.293 112.223 108.800 0.216 0.000 2.335 211 G HA2 0.626 4.584 3.960 -0.002 0.000 0.316 211 G HA3 0.626 4.584 3.960 -0.002 0.000 0.316 211 G C -1.156 173.696 174.900 -0.080 0.000 1.129 211 G CA -0.234 44.895 45.100 0.049 0.000 0.899 211 G HN 0.401 nan 8.290 nan 0.000 0.448 212 F N 1.119 121.048 119.950 -0.034 0.000 2.385 212 F HA 0.297 4.823 4.527 -0.002 0.000 0.360 212 F C 1.664 177.381 175.800 -0.138 0.000 1.122 212 F CA -0.578 57.395 58.000 -0.045 0.000 1.090 212 F CB 2.185 41.173 39.000 -0.019 0.000 1.150 212 F HN 0.545 nan 8.300 nan 0.000 0.472 213 Q N 2.211 121.989 119.800 -0.036 0.000 2.084 213 Q HA -0.173 4.165 4.340 -0.002 0.000 0.202 213 Q C 0.929 176.721 176.000 -0.347 0.000 0.978 213 Q CA 1.252 56.888 55.803 -0.279 0.000 0.844 213 Q CB -0.070 28.509 28.738 -0.266 0.000 0.898 213 Q HN 0.689 nan 8.270 nan 0.000 0.426 214 M N 0.411 119.941 119.600 -0.116 0.000 2.503 214 M HA -0.150 4.329 4.480 -0.002 0.000 0.208 214 M C -1.519 174.707 176.300 -0.124 0.000 0.434 214 M CA 0.475 55.729 55.300 -0.076 0.000 0.551 214 M CB -1.147 31.397 32.600 -0.094 0.000 2.025 214 M HN 0.216 nan 8.290 nan 0.000 0.827 215 H N 0.341 119.468 119.070 0.094 0.000 3.224 215 H HA 0.541 5.096 4.556 -0.003 0.000 0.265 215 H C 0.468 175.863 175.328 0.112 0.000 1.461 215 H CA 0.638 56.767 56.048 0.135 0.000 1.509 215 H CB -0.504 29.389 29.762 0.219 0.000 1.686 215 H HN 0.472 nan 8.280 nan 0.000 0.514 216 V N 0.763 120.761 119.914 0.141 0.000 3.093 216 V HA 0.549 4.667 4.120 -0.002 0.000 0.320 216 V C 0.342 176.491 176.094 0.091 0.000 1.093 216 V CA -1.110 61.246 62.300 0.093 0.000 1.016 216 V CB 2.403 34.225 31.823 -0.002 0.000 1.096 216 V HN 0.292 nan 8.190 nan 0.000 0.452 217 M N 1.478 121.149 119.600 0.118 0.000 2.654 217 M HA 0.476 4.954 4.480 -0.002 0.000 0.310 217 M C 0.898 177.256 176.300 0.097 0.000 1.211 217 M CA -0.755 54.621 55.300 0.127 0.000 0.947 217 M CB 0.843 33.560 32.600 0.195 0.000 1.647 217 M HN 0.770 nan 8.290 nan 0.000 0.481 218 N N 1.299 120.066 118.700 0.110 0.000 2.091 218 N HA -0.156 4.583 4.740 -0.002 0.000 0.193 218 N C 0.066 175.626 175.510 0.084 0.000 1.021 218 N CA 1.495 54.602 53.050 0.094 0.000 0.862 218 N CB 0.125 38.688 38.487 0.126 0.000 1.018 218 N HN 0.555 nan 8.380 nan 0.000 0.429 219 D N -2.197 118.274 120.400 0.118 0.000 2.760 219 D HA 0.076 4.715 4.640 -0.002 0.000 0.314 219 D C -0.985 175.430 176.300 0.191 0.000 1.464 219 D CA -0.196 53.874 54.000 0.117 0.000 0.797 219 D CB 0.513 41.380 40.800 0.111 0.000 1.149 219 D HN 0.179 nan 8.370 nan 0.000 0.455 220 Y N 1.189 121.521 120.300 0.054 0.000 2.436 220 Y HA 0.295 4.843 4.550 -0.003 0.000 0.327 220 Y C -2.850 173.083 175.900 0.056 0.000 1.138 220 Y CA -1.488 56.648 58.100 0.059 0.000 1.042 220 Y CB 2.448 40.956 38.460 0.079 0.000 1.302 220 Y HN -0.213 nan 8.280 nan 0.000 0.439 221 P HA 0.208 nan 4.420 nan 0.000 0.279 221 P C -0.701 176.388 177.300 -0.352 0.000 1.276 221 P CA -0.362 62.130 63.100 -1.015 0.000 0.801 221 P CB 1.074 32.218 31.700 -0.927 0.000 1.127 222 S N -0.271 115.286 115.700 -0.238 0.000 2.572 222 S HA 0.028 4.497 4.470 -0.002 0.000 0.279 222 S C 1.339 175.879 174.600 -0.101 0.000 1.341 222 S CA -0.418 57.721 58.200 -0.102 0.000 1.043 222 S CB -0.268 62.903 63.200 -0.049 0.000 0.887 222 S HN 0.351 nan 8.310 nan 0.000 0.516 223 I N 2.848 123.379 120.570 -0.066 0.000 2.361 223 I HA -0.071 4.098 4.170 -0.002 0.000 0.251 223 I C 2.406 178.488 176.117 -0.058 0.000 1.133 223 I CA 1.675 62.939 61.300 -0.061 0.000 1.413 223 I CB -1.268 36.708 38.000 -0.039 0.000 1.073 223 I HN 0.913 nan 8.210 nan 0.000 0.424 224 A N 0.326 123.119 122.820 -0.045 0.000 1.908 224 A HA -0.243 4.076 4.320 -0.002 0.000 0.218 224 A C 2.153 179.709 177.584 -0.047 0.000 1.181 224 A CA 2.100 54.114 52.037 -0.038 0.000 0.627 224 A CB -0.870 18.115 19.000 -0.024 0.000 0.818 224 A HN 0.546 nan 8.150 nan 0.000 0.445 225 N N -0.065 118.600 118.700 -0.057 0.000 2.188 225 N HA -0.050 4.688 4.740 -0.002 0.000 0.184 225 N C 1.698 177.165 175.510 -0.071 0.000 1.018 225 N CA 1.336 54.351 53.050 -0.059 0.000 0.858 225 N CB -0.374 38.070 38.487 -0.072 0.000 0.989 225 N HN 0.575 nan 8.380 nan 0.000 0.426 226 I N 0.929 121.441 120.570 -0.097 0.000 2.179 226 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 226 I C 2.673 178.705 176.117 -0.141 0.000 1.088 226 I CA 0.944 62.171 61.300 -0.121 0.000 1.357 226 I CB -0.182 37.743 38.000 -0.125 0.000 1.051 226 I HN 0.100 nan 8.210 nan 0.000 0.409 227 R N 0.730 121.167 120.500 -0.106 0.000 2.070 227 R HA -0.247 4.092 4.340 -0.002 0.000 0.233 227 R C 2.401 178.648 176.300 -0.088 0.000 1.137 227 R CA 1.897 57.937 56.100 -0.100 0.000 0.945 227 R CB -0.262 29.997 30.300 -0.068 0.000 0.845 227 R HN 0.360 nan 8.270 nan 0.000 0.430 228 Q N -0.465 119.299 119.800 -0.060 0.000 2.170 228 Q HA -0.142 4.197 4.340 -0.002 0.000 0.203 228 Q C 1.855 177.843 176.000 -0.020 0.000 0.976 228 Q CA 1.529 57.311 55.803 -0.035 0.000 0.858 228 Q CB -0.051 28.674 28.738 -0.021 0.000 0.907 228 Q HN 0.471 nan 8.270 nan 0.000 0.433 229 A N 0.637 123.444 122.820 -0.021 0.000 1.877 229 A HA -0.205 4.114 4.320 -0.002 0.000 0.216 229 A C 2.053 179.663 177.584 0.042 0.000 1.186 229 A CA 1.644 53.709 52.037 0.046 0.000 0.620 229 A CB -0.539 18.517 19.000 0.093 0.000 0.822 229 A HN 0.442 nan 8.150 nan 0.000 0.443 230 M N -1.146 118.358 119.600 -0.161 0.000 2.117 230 M HA -0.226 4.253 4.480 -0.002 0.000 0.262 230 M C 2.476 178.745 176.300 -0.051 0.000 1.065 230 M CA 1.713 56.879 55.300 -0.222 0.000 1.114 230 M CB -0.590 31.773 32.600 -0.394 0.000 1.361 230 M HN 0.496 nan 8.290 nan 0.000 0.408 231 Q N 0.610 120.375 119.800 -0.059 0.000 2.062 231 Q HA -0.229 4.110 4.340 -0.002 0.000 0.209 231 Q C 2.008 178.010 176.000 0.004 0.000 0.996 231 Q CA 1.778 57.562 55.803 -0.032 0.000 0.859 231 Q CB -0.207 28.510 28.738 -0.035 0.000 0.920 231 Q HN 0.468 nan 8.270 nan 0.000 0.415 232 K N -0.146 120.268 120.400 0.025 0.000 2.113 232 K HA -0.175 4.144 4.320 -0.002 0.000 0.208 232 K C 1.921 178.554 176.600 0.055 0.000 1.047 232 K CA 1.068 57.378 56.287 0.038 0.000 0.928 232 K CB -0.004 32.525 32.500 0.048 0.000 0.716 232 K HN 0.223 nan 8.250 nan 0.000 0.446 233 I N 0.143 120.775 120.570 0.103 0.000 2.400 233 I HA -0.148 4.021 4.170 -0.002 0.000 0.248 233 I C 2.259 178.421 176.117 0.075 0.000 1.109 233 I CA 0.829 62.201 61.300 0.120 0.000 1.425 233 I CB -0.928 37.225 38.000 0.255 0.000 1.094 233 I HN -0.111 nan 8.210 nan 0.000 0.425 234 V N 1.966 121.915 119.914 0.057 0.000 2.370 234 V HA -0.301 3.817 4.120 -0.002 0.000 0.252 234 V C 2.782 178.878 176.094 0.004 0.000 1.068 234 V CA 2.012 64.321 62.300 0.015 0.000 1.061 234 V CB -1.142 30.668 31.823 -0.022 0.000 0.656 234 V HN 0.479 nan 8.190 nan 0.000 0.455 235 A N -0.732 122.091 122.820 0.005 0.000 2.121 235 A HA -0.033 4.286 4.320 -0.002 0.000 0.218 235 A C 2.101 179.683 177.584 -0.003 0.000 1.154 235 A CA 1.112 53.148 52.037 -0.002 0.000 0.679 235 A CB -0.441 18.558 19.000 -0.002 0.000 0.795 235 A HN 0.557 nan 8.150 nan 0.000 0.458 236 L N -0.788 120.436 121.223 0.001 0.000 2.291 236 L HA 0.013 4.351 4.340 -0.002 0.000 0.214 236 L C 1.161 178.023 176.870 -0.014 0.000 1.120 236 L CA 0.933 55.768 54.840 -0.007 0.000 0.799 236 L CB -0.179 41.874 42.059 -0.009 0.000 0.925 236 L HN 0.482 nan 8.230 nan 0.000 0.446 237 S N -1.670 114.022 115.700 -0.012 0.000 2.547 237 S HA 0.386 4.855 4.470 -0.002 0.000 0.270 237 S C -2.311 172.281 174.600 -0.014 0.000 1.150 237 S CA -0.962 57.228 58.200 -0.017 0.000 0.850 237 S CB 1.778 64.963 63.200 -0.024 0.000 1.118 237 S HN -0.183 nan 8.310 nan 0.000 0.461 238 P HA 0.131 nan 4.420 nan 0.000 0.241 238 P C 0.868 178.161 177.300 -0.011 0.000 1.191 238 P CA 0.931 64.024 63.100 -0.012 0.000 0.771 238 P CB -0.101 31.593 31.700 -0.011 0.000 0.929 239 T N -4.924 109.622 114.554 -0.012 0.000 3.009 239 T HA 0.166 4.514 4.350 -0.002 0.000 0.267 239 T C 0.437 175.131 174.700 -0.011 0.000 0.942 239 T CA -0.315 61.779 62.100 -0.010 0.000 0.883 239 T CB -0.674 68.188 68.868 -0.009 0.000 1.192 239 T HN -0.119 nan 8.240 nan 0.000 0.524 240 L N 3.197 124.412 121.223 -0.013 0.000 2.559 240 L HA 0.296 4.635 4.340 -0.002 0.000 0.274 240 L C 0.041 176.920 176.870 0.016 0.000 1.205 240 L CA 0.382 55.215 54.840 -0.011 0.000 0.907 240 L CB 0.075 42.130 42.059 -0.006 0.000 1.153 240 L HN 0.148 nan 8.230 nan 0.000 0.490 241 K N 5.788 126.201 120.400 0.022 0.000 2.098 241 K HA 0.535 4.854 4.320 -0.002 0.000 0.257 241 K C -0.847 175.879 176.600 0.210 0.000 0.999 241 K CA -0.739 55.605 56.287 0.095 0.000 0.924 241 K CB 1.283 33.858 32.500 0.125 0.000 1.028 241 K HN 0.437 nan 8.250 nan 0.000 0.466 242 I N 2.122 122.832 120.570 0.234 0.000 2.465 242 I HA 0.323 4.492 4.170 -0.002 0.000 0.291 242 I C -0.440 175.895 176.117 0.362 0.000 1.014 242 I CA -0.609 60.881 61.300 0.316 0.000 1.093 242 I CB 1.518 39.628 38.000 0.183 0.000 1.267 242 I HN 0.590 nan 8.210 nan 0.000 0.431 243 K N 6.302 126.890 120.400 0.314 0.000 2.378 243 K HA 0.639 4.957 4.320 -0.002 0.000 0.252 243 K C -1.292 175.310 176.600 0.002 0.000 0.931 243 K CA -0.602 55.708 56.287 0.039 0.000 0.794 243 K CB 2.301 34.568 32.500 -0.388 0.000 1.181 243 K HN 0.512 nan 8.250 nan 0.000 0.425 244 I N 4.172 124.636 120.570 -0.177 0.000 2.304 244 I HA 0.084 4.252 4.170 -0.002 0.000 0.291 244 I C 1.201 177.197 176.117 -0.202 0.000 1.018 244 I CA -0.194 61.002 61.300 -0.172 0.000 1.260 244 I CB 1.644 39.469 38.000 -0.290 0.000 1.390 244 I HN 0.852 nan 8.210 nan 0.000 0.475 245 T N 0.845 115.281 114.554 -0.196 0.000 3.034 245 T HA 0.185 4.534 4.350 -0.002 0.000 0.248 245 T C 0.770 175.349 174.700 -0.202 0.000 1.040 245 T CA 0.183 62.141 62.100 -0.236 0.000 1.107 245 T CB 0.145 68.855 68.868 -0.265 0.000 0.932 245 T HN 0.596 nan 8.240 nan 0.000 0.474 246 E N 1.019 121.027 120.200 -0.319 0.000 3.843 246 E HA 0.311 4.659 4.350 -0.002 0.000 0.189 246 E C -1.009 175.420 176.600 -0.286 0.000 1.013 246 E CA -0.474 55.675 56.400 -0.419 0.000 1.395 246 E CB 0.690 29.625 29.700 -1.276 0.000 1.136 246 E HN 0.229 nan 8.360 nan 0.000 0.444 247 L N 2.878 124.059 121.223 -0.070 0.000 2.513 247 L HA 0.139 4.478 4.340 -0.002 0.000 0.272 247 L C -0.580 176.398 176.870 0.179 0.000 1.187 247 L CA 0.684 55.512 54.840 -0.019 0.000 0.895 247 L CB 0.104 42.175 42.059 0.020 0.000 1.147 247 L HN 0.143 nan 8.230 nan 0.000 0.483 248 D N 3.111 123.614 120.400 0.171 0.000 2.599 248 D HA 0.547 5.186 4.640 -0.002 0.000 0.252 248 D C -1.467 174.905 176.300 0.120 0.000 1.232 248 D CA -0.585 53.591 54.000 0.293 0.000 0.819 248 D CB 1.606 42.705 40.800 0.498 0.000 1.401 248 D HN 0.235 nan 8.370 nan 0.000 0.429 249 V N 0.580 120.569 119.914 0.125 0.000 2.509 249 V HA 0.407 4.525 4.120 -0.002 0.000 0.289 249 V C -0.272 175.906 176.094 0.141 0.000 1.026 249 V CA -0.766 61.553 62.300 0.031 0.000 0.872 249 V CB 1.275 33.014 31.823 -0.139 0.000 1.017 249 V HN 0.440 nan 8.190 nan 0.000 0.436 250 R N 2.948 123.516 120.500 0.113 0.000 2.347 250 R HA 0.322 4.661 4.340 -0.002 0.000 0.304 250 R C 0.654 177.079 176.300 0.209 0.000 1.072 250 R CA -0.516 55.670 56.100 0.143 0.000 0.980 250 R CB 1.002 31.309 30.300 0.013 0.000 0.986 250 R HN 0.548 nan 8.270 nan 0.000 0.448 251 L N 2.059 123.457 121.223 0.291 0.000 2.291 251 L HA -0.048 4.290 4.340 -0.002 0.000 0.214 251 L C 0.300 177.396 176.870 0.377 0.000 1.120 251 L CA 1.377 56.413 54.840 0.328 0.000 0.799 251 L CB -0.392 41.878 42.059 0.351 0.000 0.925 251 L HN 0.483 nan 8.230 nan 0.000 0.446 252 N N 0.511 119.425 118.700 0.357 0.000 2.444 252 N HA 0.145 4.884 4.740 -0.002 0.000 0.262 252 N C -0.799 174.868 175.510 0.261 0.000 0.974 252 N CA -0.188 53.035 53.050 0.288 0.000 0.933 252 N CB 0.995 39.582 38.487 0.166 0.000 1.137 252 N HN -0.052 nan 8.380 nan 0.000 0.498 253 N N 3.078 121.860 118.700 0.137 0.000 2.476 253 N HA 0.381 5.120 4.740 -0.002 0.000 0.257 253 N C -2.221 173.238 175.510 -0.085 0.000 0.970 253 N CA -2.074 51.014 53.050 0.063 0.000 0.938 253 N CB 1.707 40.256 38.487 0.103 0.000 1.144 253 N HN 0.180 nan 8.380 nan 0.000 0.500 254 P HA 0.051 nan 4.420 nan 0.000 0.239 254 P C -0.574 176.288 177.300 -0.730 0.000 1.184 254 P CA 1.019 63.728 63.100 -0.652 0.000 0.760 254 P CB -0.153 30.914 31.700 -1.055 0.000 0.884 255 Y N -1.508 118.779 120.300 -0.022 0.000 2.768 255 Y HA 0.150 4.699 4.550 -0.002 0.000 0.249 255 Y C 0.841 176.691 175.900 -0.084 0.000 1.146 255 Y CA -0.565 57.497 58.100 -0.063 0.000 1.171 255 Y CB -0.065 38.333 38.460 -0.102 0.000 1.249 255 Y HN -0.046 nan 8.280 nan 0.000 0.567 256 D N -1.056 119.360 120.400 0.027 0.000 2.349 256 D HA 0.187 4.826 4.640 -0.002 0.000 0.214 256 D C 1.828 178.135 176.300 0.011 0.000 1.063 256 D CA 0.588 54.598 54.000 0.016 0.000 0.847 256 D CB 0.180 40.996 40.800 0.026 0.000 0.933 256 D HN 0.313 nan 8.370 nan 0.000 0.513 257 G N 0.601 109.407 108.800 0.009 0.000 2.155 257 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.257 257 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.257 257 G C -0.036 174.860 174.900 -0.007 0.000 0.983 257 G CA 0.163 45.266 45.100 0.005 0.000 0.676 257 G HN 0.601 nan 8.290 nan 0.000 0.528 258 N N -0.122 118.569 118.700 -0.016 0.000 2.540 258 N HA 0.497 5.236 4.740 -0.002 0.000 0.275 258 N C 1.034 176.519 175.510 -0.041 0.000 1.053 258 N CA 0.116 53.152 53.050 -0.024 0.000 0.876 258 N CB 1.424 39.900 38.487 -0.019 0.000 1.284 258 N HN 0.230 nan 8.380 nan 0.000 0.518 259 S N 0.810 116.483 115.700 -0.044 0.000 2.548 259 S HA 0.021 4.490 4.470 -0.002 0.000 0.215 259 S C 1.159 175.721 174.600 -0.064 0.000 0.976 259 S CA 0.092 58.258 58.200 -0.056 0.000 0.908 259 S CB 0.005 63.175 63.200 -0.050 0.000 0.781 259 S HN 0.382 nan 8.310 nan 0.000 0.519 260 S N 3.502 119.166 115.700 -0.060 0.000 2.453 260 S HA -0.040 4.429 4.470 -0.002 0.000 0.231 260 S C 1.557 176.092 174.600 -0.108 0.000 1.005 260 S CA 0.963 59.121 58.200 -0.070 0.000 0.949 260 S CB -0.445 62.723 63.200 -0.053 0.000 0.774 260 S HN 0.869 nan 8.310 nan 0.000 0.510 261 N N 1.552 120.182 118.700 -0.116 0.000 2.268 261 N HA 0.039 4.777 4.740 -0.002 0.000 0.204 261 N C -0.713 174.638 175.510 -0.264 0.000 1.124 261 N CA -0.170 52.772 53.050 -0.180 0.000 0.838 261 N CB -0.772 37.652 38.487 -0.106 0.000 0.994 261 N HN 0.346 nan 8.380 nan 0.000 0.489 262 N N 0.294 118.880 118.700 -0.191 0.000 2.472 262 N HA 0.095 4.833 4.740 -0.002 0.000 0.277 262 N C -1.165 174.243 175.510 -0.169 0.000 1.081 262 N CA -0.507 52.463 53.050 -0.133 0.000 0.973 262 N CB 0.476 38.922 38.487 -0.069 0.000 1.105 262 N HN 0.118 nan 8.380 nan 0.000 0.470 263 Y N 0.869 121.226 120.300 0.095 0.000 2.486 263 Y HA 0.074 4.622 4.550 -0.003 0.000 0.348 263 Y C 1.764 177.738 175.900 0.123 0.000 1.000 263 Y CA -0.422 57.777 58.100 0.166 0.000 1.253 263 Y CB 0.545 39.226 38.460 0.370 0.000 1.140 263 Y HN 0.590 nan 8.280 nan 0.000 0.526 264 T N -1.755 112.902 114.554 0.171 0.000 3.060 264 T HA 0.075 4.424 4.350 -0.002 0.000 0.249 264 T C 0.369 175.103 174.700 0.057 0.000 1.079 264 T CA -0.164 61.971 62.100 0.059 0.000 1.013 264 T CB 0.095 68.968 68.868 0.008 0.000 0.975 264 T HN 0.448 nan 8.240 nan 0.000 0.518 265 N N 0.826 119.617 118.700 0.152 0.000 2.321 265 N HA 0.313 5.052 4.740 -0.002 0.000 0.299 265 N C 0.793 176.428 175.510 0.208 0.000 1.048 265 N CA -0.486 52.638 53.050 0.123 0.000 0.836 265 N CB 2.104 40.657 38.487 0.111 0.000 1.269 265 N HN -0.065 nan 8.380 nan 0.000 0.486 266 R N 2.966 123.522 120.500 0.093 0.000 2.139 266 R HA -0.005 4.334 4.340 -0.002 0.000 0.243 266 R C 0.681 177.182 176.300 0.334 0.000 1.145 266 R CA 1.723 57.886 56.100 0.106 0.000 0.976 266 R CB -0.365 29.936 30.300 0.003 0.000 0.866 266 R HN 0.602 nan 8.270 nan 0.000 0.449 267 N N 0.623 119.457 118.700 0.223 0.000 2.463 267 N HA -0.074 4.664 4.740 -0.002 0.000 0.181 267 N C 0.470 176.043 175.510 0.105 0.000 1.078 267 N CA 0.854 54.003 53.050 0.165 0.000 0.902 267 N CB -0.032 38.511 38.487 0.093 0.000 0.970 267 N HN 0.284 nan 8.380 nan 0.000 0.451 268 D N 0.399 120.894 120.400 0.158 0.000 2.104 268 D HA -0.089 4.550 4.640 -0.002 0.000 0.194 268 D C 0.769 176.822 176.300 -0.413 0.000 0.994 268 D CA 1.014 55.003 54.000 -0.019 0.000 0.830 268 D CB -0.015 40.902 40.800 0.195 0.000 0.959 268 D HN 0.238 nan 8.370 nan 0.000 0.452 269 c N 0.220 118.242 118.600 -0.964 0.000 2.741 269 c HA 0.628 5.197 4.570 -0.002 0.000 0.267 269 c C 1.861 175.332 174.090 -1.032 0.000 1.549 269 c CA -0.792 54.699 56.329 -1.397 0.000 1.772 269 c CB -0.510 40.532 42.510 -2.446 0.000 2.962 269 c HN 0.260 nan 8.230 nan 0.000 0.514 270 A N 0.540 123.152 122.820 -0.345 0.000 1.897 270 A HA 0.030 4.348 4.320 -0.002 0.000 0.215 270 A C 1.858 179.395 177.584 -0.078 0.000 1.181 270 A CA 2.139 54.158 52.037 -0.029 0.000 0.620 270 A CB -0.080 18.980 19.000 0.100 0.000 0.821 270 A HN 0.371 nan 8.150 nan 0.000 0.443 271 V N -2.421 117.420 119.914 -0.122 0.000 2.735 271 V HA 0.265 4.383 4.120 -0.002 0.000 0.234 271 V C 0.907 176.928 176.094 -0.123 0.000 1.121 271 V CA 1.089 63.337 62.300 -0.087 0.000 1.160 271 V CB 0.245 32.034 31.823 -0.057 0.000 0.908 271 V HN 0.355 nan 8.190 nan 0.000 0.495 272 S N -1.168 114.443 115.700 -0.150 0.000 2.541 272 S HA 0.685 5.153 4.470 -0.002 0.000 0.271 272 S C -1.262 173.220 174.600 -0.198 0.000 1.133 272 S CA -0.162 57.944 58.200 -0.156 0.000 0.876 272 S CB 1.546 64.690 63.200 -0.093 0.000 1.105 272 S HN 0.816 nan 8.310 nan 0.000 0.470 273 c N 1.293 119.767 118.600 -0.210 0.000 3.303 273 c HA 0.814 5.382 4.570 -0.002 0.000 0.340 273 c C 1.592 175.617 174.090 -0.108 0.000 1.274 273 c CA -0.085 56.138 56.329 -0.177 0.000 1.234 273 c CB 0.528 42.821 42.510 -0.361 0.000 1.532 273 c HN 1.101 nan 8.230 nan 0.000 0.483 274 A N 1.590 124.417 122.820 0.012 0.000 1.892 274 A HA 0.122 4.441 4.320 -0.002 0.000 0.218 274 A C 2.255 179.872 177.584 0.054 0.000 1.188 274 A CA 3.133 55.202 52.037 0.053 0.000 0.631 274 A CB -1.536 17.525 19.000 0.101 0.000 0.822 274 A HN 2.355 nan 8.150 nan 0.000 0.447 275 G N -0.351 108.507 108.800 0.098 0.000 2.475 275 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.220 275 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.220 275 G C 1.497 176.383 174.900 -0.023 0.000 1.125 275 G CA 1.147 46.283 45.100 0.060 0.000 0.755 275 G HN 0.475 nan 8.290 nan 0.000 0.565 276 L N 0.210 121.360 121.223 -0.122 0.000 2.141 276 L HA -0.007 4.331 4.340 -0.002 0.000 0.209 276 L C 2.345 179.205 176.870 -0.017 0.000 1.094 276 L CA 0.911 55.701 54.840 -0.083 0.000 0.763 276 L CB -0.237 41.730 42.059 -0.154 0.000 0.908 276 L HN 0.100 nan 8.230 nan 0.000 0.437 277 D N -0.218 120.175 120.400 -0.012 0.000 2.137 277 D HA -0.156 4.482 4.640 -0.002 0.000 0.202 277 D C 2.199 178.521 176.300 0.037 0.000 0.970 277 D CA 0.789 54.794 54.000 0.009 0.000 0.837 277 D CB -0.060 40.743 40.800 0.004 0.000 0.981 277 D HN 0.064 nan 8.370 nan 0.000 0.475 278 R N 1.453 121.982 120.500 0.049 0.000 2.096 278 R HA -0.125 4.213 4.340 -0.002 0.000 0.235 278 R C 2.018 178.370 176.300 0.087 0.000 1.127 278 R CA 1.460 57.599 56.100 0.066 0.000 0.968 278 R CB -0.634 29.712 30.300 0.076 0.000 0.861 278 R HN 0.198 nan 8.270 nan 0.000 0.440 279 Q N 0.278 120.141 119.800 0.105 0.000 2.124 279 Q HA -0.223 4.116 4.340 -0.002 0.000 0.202 279 Q C 1.890 178.028 176.000 0.231 0.000 0.977 279 Q CA 2.006 57.915 55.803 0.176 0.000 0.850 279 Q CB -0.122 28.737 28.738 0.201 0.000 0.901 279 Q HN 0.402 nan 8.270 nan 0.000 0.429 280 K N -0.146 120.335 120.400 0.136 0.000 2.032 280 K HA -0.200 4.118 4.320 -0.002 0.000 0.209 280 K C 1.930 178.600 176.600 0.117 0.000 1.048 280 K CA 1.472 57.825 56.287 0.109 0.000 0.927 280 K CB -0.306 32.221 32.500 0.046 0.000 0.712 280 K HN 0.262 nan 8.250 nan 0.000 0.441 281 A N 1.141 124.013 122.820 0.086 0.000 1.933 281 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 281 A C 2.105 179.731 177.584 0.071 0.000 1.175 281 A CA 1.699 53.775 52.037 0.066 0.000 0.628 281 A CB -0.523 18.506 19.000 0.049 0.000 0.814 281 A HN 0.355 nan 8.150 nan 0.000 0.444 282 R N -1.260 119.288 120.500 0.080 0.000 2.062 282 R HA -0.074 4.265 4.340 -0.002 0.000 0.229 282 R C 1.778 178.084 176.300 0.010 0.000 1.128 282 R CA 1.735 57.853 56.100 0.029 0.000 0.960 282 R CB -1.116 29.190 30.300 0.010 0.000 0.855 282 R HN 0.528 nan 8.270 nan 0.000 0.432 283 Y N 0.896 121.211 120.300 0.025 0.000 2.128 283 Y HA -0.226 4.322 4.550 -0.002 0.000 0.284 283 Y C 2.398 178.301 175.900 0.005 0.000 1.154 283 Y CA 2.346 60.456 58.100 0.017 0.000 1.149 283 Y CB -0.267 38.202 38.460 0.015 0.000 0.976 283 Y HN 0.137 nan 8.280 nan 0.000 0.505 284 K N 0.715 121.213 120.400 0.162 0.000 2.026 284 K HA -0.262 4.057 4.320 -0.002 0.000 0.208 284 K C 2.113 178.749 176.600 0.060 0.000 1.048 284 K CA 1.959 58.300 56.287 0.089 0.000 0.929 284 K CB -0.247 32.290 32.500 0.061 0.000 0.713 284 K HN 0.568 nan 8.250 nan 0.000 0.439 285 E N 0.554 120.780 120.200 0.043 0.000 2.110 285 E HA -0.204 4.144 4.350 -0.002 0.000 0.193 285 E C 2.033 178.639 176.600 0.009 0.000 0.988 285 E CA 1.255 57.667 56.400 0.020 0.000 0.804 285 E CB -0.343 29.363 29.700 0.009 0.000 0.745 285 E HN 0.395 nan 8.360 nan 0.000 0.458 286 I N 1.331 121.900 120.570 -0.002 0.000 2.142 286 I HA -0.241 3.928 4.170 -0.002 0.000 0.240 286 I C 2.523 178.656 176.117 0.027 0.000 1.078 286 I CA 0.915 62.205 61.300 -0.018 0.000 1.343 286 I CB -0.181 37.776 38.000 -0.073 0.000 1.046 286 I HN 0.036 nan 8.210 nan 0.000 0.405 287 V N 0.433 120.381 119.914 0.057 0.000 2.392 287 V HA -0.321 3.798 4.120 -0.002 0.000 0.249 287 V C 2.403 178.575 176.094 0.129 0.000 1.059 287 V CA 1.831 64.191 62.300 0.100 0.000 1.051 287 V CB -0.793 31.096 31.823 0.109 0.000 0.658 287 V HN 0.486 nan 8.190 nan 0.000 0.455 288 Q N -0.398 119.451 119.800 0.081 0.000 2.079 288 Q HA -0.147 4.191 4.340 -0.002 0.000 0.200 288 Q C 2.493 178.519 176.000 0.042 0.000 0.974 288 Q CA 1.646 57.486 55.803 0.062 0.000 0.840 288 Q CB -0.412 28.349 28.738 0.038 0.000 0.898 288 Q HN 0.678 nan 8.270 nan 0.000 0.430 289 A N 0.521 123.356 122.820 0.026 0.000 1.873 289 A HA -0.265 4.053 4.320 -0.002 0.000 0.218 289 A C 1.925 179.504 177.584 -0.009 0.000 1.193 289 A CA 1.692 53.724 52.037 -0.008 0.000 0.629 289 A CB -1.092 17.889 19.000 -0.031 0.000 0.826 289 A HN 0.535 nan 8.150 nan 0.000 0.447 290 Y N 0.504 120.742 120.300 -0.103 0.000 2.097 290 Y HA -0.213 4.335 4.550 -0.003 0.000 0.282 290 Y C 2.023 177.849 175.900 -0.123 0.000 1.152 290 Y CA 2.111 60.128 58.100 -0.139 0.000 1.136 290 Y CB -0.362 38.010 38.460 -0.146 0.000 0.975 290 Y HN 0.226 nan 8.280 nan 0.000 0.498 291 L N 0.090 121.322 121.223 0.015 0.000 2.083 291 L HA -0.202 4.137 4.340 -0.002 0.000 0.209 291 L C 2.568 179.378 176.870 -0.101 0.000 1.083 291 L CA 1.861 56.674 54.840 -0.045 0.000 0.752 291 L CB -0.553 41.568 42.059 0.103 0.000 0.899 291 L HN 0.322 nan 8.230 nan 0.000 0.433 292 E N -0.210 119.947 120.200 -0.072 0.000 2.216 292 E HA -0.148 4.200 4.350 -0.002 0.000 0.192 292 E C 1.995 178.536 176.600 -0.098 0.000 0.988 292 E CA 1.198 57.559 56.400 -0.066 0.000 0.834 292 E CB 0.455 30.132 29.700 -0.039 0.000 0.772 292 E HN 0.364 nan 8.360 nan 0.000 0.479 293 V N -0.416 119.411 119.914 -0.146 0.000 3.523 293 V HA 0.160 4.278 4.120 -0.002 0.000 0.255 293 V C 0.450 176.424 176.094 -0.199 0.000 1.226 293 V CA -0.015 62.196 62.300 -0.148 0.000 1.092 293 V CB 1.054 32.800 31.823 -0.129 0.000 0.817 293 V HN -0.095 nan 8.190 nan 0.000 0.458 294 V N 4.038 123.754 119.914 -0.330 0.000 2.368 294 V HA 0.424 4.542 4.120 -0.002 0.000 0.266 294 V C -2.301 173.628 176.094 -0.275 0.000 1.045 294 V CA -1.734 60.336 62.300 -0.384 0.000 0.899 294 V CB 0.604 31.972 31.823 -0.759 0.000 1.006 294 V HN 0.395 nan 8.190 nan 0.000 0.470 295 P HA 0.165 nan 4.420 nan 0.000 0.268 295 P C -2.027 175.220 177.300 -0.088 0.000 1.205 295 P CA -1.290 61.749 63.100 -0.102 0.000 0.771 295 P CB 0.248 31.910 31.700 -0.064 0.000 0.858 296 P HA -0.205 nan 4.420 nan 0.000 0.216 296 P C 1.480 178.795 177.300 0.026 0.000 1.154 296 P CA 2.088 65.193 63.100 0.007 0.000 0.865 296 P CB -0.454 31.270 31.700 0.040 0.000 0.789 297 G N -1.071 107.738 108.800 0.016 0.000 2.625 297 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.214 297 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.214 297 G C 1.322 176.240 174.900 0.031 0.000 1.132 297 G CA 0.243 45.361 45.100 0.031 0.000 0.782 297 G HN 0.300 nan 8.290 nan 0.000 0.538 298 R N -0.647 119.853 120.500 0.001 0.000 2.565 298 R HA 0.205 4.544 4.340 -0.002 0.000 0.347 298 R C 0.040 176.334 176.300 -0.009 0.000 1.010 298 R CA -0.389 55.712 56.100 0.000 0.000 1.126 298 R CB 0.707 30.991 30.300 -0.027 0.000 1.331 298 R HN 0.081 nan 8.270 nan 0.000 0.552 299 R N 0.396 120.881 120.500 -0.024 0.000 2.248 299 R HA 0.146 4.485 4.340 -0.002 0.000 0.337 299 R C 1.064 177.428 176.300 0.105 0.000 1.106 299 R CA -0.143 55.915 56.100 -0.071 0.000 0.959 299 R CB 1.024 31.149 30.300 -0.291 0.000 1.075 299 R HN 0.178 nan 8.270 nan 0.000 0.480 300 G N 1.583 110.495 108.800 0.187 0.000 2.572 300 G HA2 0.217 4.176 3.960 -0.002 0.000 0.216 300 G HA3 0.217 4.176 3.960 -0.002 0.000 0.216 300 G C 0.568 175.523 174.900 0.091 0.000 1.133 300 G CA 0.635 45.865 45.100 0.217 0.000 0.791 300 G HN 0.820 nan 8.290 nan 0.000 0.538 301 G N -1.080 107.756 108.800 0.060 0.000 2.340 301 G HA2 0.170 4.129 3.960 -0.002 0.000 0.527 301 G HA3 0.170 4.129 3.960 -0.002 0.000 0.527 301 G C -1.381 173.413 174.900 -0.178 0.000 1.381 301 G CA -0.877 44.270 45.100 0.078 0.000 1.001 301 G HN 0.378 nan 8.290 nan 0.000 0.626 302 I N 0.801 121.347 120.570 -0.040 0.000 2.447 302 I HA 0.539 4.708 4.170 -0.002 0.000 0.287 302 I C -0.137 175.977 176.117 -0.005 0.000 1.023 302 I CA -0.625 60.584 61.300 -0.151 0.000 1.083 302 I CB 2.496 40.419 38.000 -0.130 0.000 1.245 302 I HN 0.478 nan 8.210 nan 0.000 0.434 303 T N 5.432 119.963 114.554 -0.038 0.000 2.841 303 T HA 0.491 4.839 4.350 -0.002 0.000 0.283 303 T C -0.389 174.360 174.700 0.081 0.000 1.000 303 T CA -0.546 61.565 62.100 0.017 0.000 0.977 303 T CB 2.092 70.947 68.868 -0.022 0.000 0.979 303 T HN 0.377 nan 8.240 nan 0.000 0.446 304 V N 0.719 120.702 119.914 0.114 0.000 2.532 304 V HA 0.523 4.642 4.120 -0.002 0.000 0.295 304 V C 0.067 176.285 176.094 0.206 0.000 1.041 304 V CA -1.079 61.347 62.300 0.209 0.000 0.926 304 V CB 1.496 33.485 31.823 0.278 0.000 0.992 304 V HN 1.026 nan 8.190 nan 0.000 0.457 305 W N 5.150 126.485 121.300 0.059 0.000 1.564 305 W HA 0.552 5.211 4.660 -0.003 0.000 0.448 305 W C 0.559 177.119 176.519 0.069 0.000 0.601 305 W CA 0.586 57.958 57.345 0.044 0.000 2.326 305 W CB 0.004 29.556 29.460 0.155 0.000 1.355 305 W HN 1.267 nan 8.180 nan 0.000 0.382 306 G N 0.739 109.441 108.800 -0.163 0.000 2.357 306 G HA2 -0.161 3.797 3.960 -0.002 0.000 0.643 306 G HA3 -0.161 3.797 3.960 -0.002 0.000 0.643 306 G C -0.159 174.702 174.900 -0.066 0.000 1.358 306 G CA -0.721 44.264 45.100 -0.191 0.000 0.986 306 G HN 0.160 nan 8.290 nan 0.000 0.620 307 I N 0.862 121.384 120.570 -0.080 0.000 2.522 307 I HA 0.429 4.598 4.170 -0.002 0.000 0.240 307 I C 1.667 177.871 176.117 0.145 0.000 1.078 307 I CA 1.281 62.581 61.300 -0.001 0.000 1.422 307 I CB -0.171 37.751 38.000 -0.131 0.000 1.188 307 I HN 0.842 nan 8.210 nan 0.000 0.442 308 A N 0.059 122.914 122.820 0.058 0.000 2.380 308 A HA 0.316 4.635 4.320 -0.002 0.000 0.315 308 A C 0.063 177.675 177.584 0.047 0.000 1.101 308 A CA -0.546 51.555 52.037 0.107 0.000 0.771 308 A CB 0.941 19.963 19.000 0.036 0.000 1.287 308 A HN 0.156 nan 8.150 nan 0.000 0.436 309 D N 1.179 121.634 120.400 0.090 0.000 2.126 309 D HA -0.130 4.509 4.640 -0.002 0.000 0.190 309 D C -0.858 175.293 176.300 -0.248 0.000 1.001 309 D CA 2.210 56.263 54.000 0.089 0.000 0.841 309 D CB -1.363 39.597 40.800 0.267 0.000 0.949 309 D HN 0.380 nan 8.370 nan 0.000 0.446 310 P HA -0.089 nan 4.420 nan 0.000 0.220 310 P C 0.553 177.496 177.300 -0.594 0.000 1.144 310 P CA 1.193 63.497 63.100 -1.326 0.000 0.800 310 P CB -0.010 31.222 31.700 -0.781 0.000 0.772 311 D N -1.477 118.755 120.400 -0.280 0.000 2.277 311 D HA -0.024 4.614 4.640 -0.002 0.000 0.208 311 D C 0.873 177.152 176.300 -0.035 0.000 0.962 311 D CA 0.704 54.619 54.000 -0.142 0.000 0.865 311 D CB -0.574 40.154 40.800 -0.121 0.000 0.939 311 D HN 0.102 nan 8.370 nan 0.000 0.510 312 S N 1.040 116.755 115.700 0.025 0.000 2.562 312 S HA 0.014 4.482 4.470 -0.002 0.000 0.281 312 S C 1.324 176.089 174.600 0.275 0.000 1.333 312 S CA -0.829 57.495 58.200 0.207 0.000 1.052 312 S CB 0.442 63.782 63.200 0.233 0.000 0.884 312 S HN 0.373 nan 8.310 nan 0.000 0.506 313 W N 5.391 126.762 121.300 0.120 0.000 2.468 313 W HA 0.002 4.660 4.660 -0.003 0.000 0.262 313 W C 0.198 176.784 176.519 0.111 0.000 1.241 313 W CA 0.523 57.936 57.345 0.113 0.000 1.232 313 W CB -0.989 28.554 29.460 0.138 0.000 1.124 313 W HN 0.578 nan 8.180 nan 0.000 0.597 314 L N 0.027 121.079 121.223 -0.285 0.000 2.769 314 L HA 0.092 4.430 4.340 -0.002 0.000 0.240 314 L C 1.934 178.785 176.870 -0.032 0.000 1.163 314 L CA -0.449 54.191 54.840 -0.333 0.000 0.962 314 L CB -0.857 40.878 42.059 -0.540 0.000 1.258 314 L HN -0.236 nan 8.230 nan 0.000 0.513 315 Y N 2.114 122.348 120.300 -0.109 0.000 2.241 315 Y HA -0.177 4.371 4.550 -0.003 0.000 0.286 315 Y C 1.328 177.082 175.900 -0.243 0.000 1.166 315 Y CA 1.003 59.005 58.100 -0.164 0.000 1.203 315 Y CB -0.007 38.391 38.460 -0.103 0.000 0.977 315 Y HN 0.259 nan 8.280 nan 0.000 0.529 316 T N -0.186 114.266 114.554 -0.169 0.000 2.900 316 T HA 0.504 4.852 4.350 -0.002 0.000 0.295 316 T C -1.194 173.407 174.700 -0.164 0.000 1.044 316 T CA -0.659 61.272 62.100 -0.283 0.000 0.995 316 T CB 2.109 70.832 68.868 -0.241 0.000 1.072 316 T HN 0.409 nan 8.240 nan 0.000 0.473 317 H N 0.805 119.740 119.070 -0.225 0.000 3.086 317 H HA 0.385 4.939 4.556 -0.003 0.000 0.353 317 H C -0.802 174.429 175.328 -0.161 0.000 1.134 317 H CA -0.936 54.992 56.048 -0.201 0.000 1.248 317 H CB 1.122 30.726 29.762 -0.264 0.000 1.878 317 H HN 0.605 nan 8.280 nan 0.000 0.527 318 Q N 1.611 121.389 119.800 -0.037 0.000 2.481 318 Q HA -0.237 4.101 4.340 -0.002 0.000 0.272 318 Q C -0.095 175.823 176.000 -0.136 0.000 1.157 318 Q CA 1.044 56.804 55.803 -0.071 0.000 0.935 318 Q CB -1.825 26.873 28.738 -0.067 0.000 1.338 318 Q HN 0.897 nan 8.270 nan 0.000 0.494 319 N N -1.380 117.235 118.700 -0.143 0.000 2.721 319 N HA -0.224 4.515 4.740 -0.002 0.000 0.249 319 N C -0.805 174.580 175.510 -0.208 0.000 1.072 319 N CA 1.524 54.484 53.050 -0.150 0.000 0.710 319 N CB -0.961 37.467 38.487 -0.099 0.000 0.993 319 N HN 0.473 nan 8.380 nan 0.000 0.547 320 L N 0.121 121.145 121.223 -0.331 0.000 2.354 320 L HA 0.594 4.933 4.340 -0.002 0.000 0.269 320 L C -2.043 174.517 176.870 -0.516 0.000 1.005 320 L CA -1.815 52.796 54.840 -0.382 0.000 0.819 320 L CB 2.368 44.180 42.059 -0.413 0.000 1.311 320 L HN -0.187 nan 8.230 nan 0.000 0.423 321 P HA 0.203 nan 4.420 nan 0.000 0.274 321 P C -1.418 175.315 177.300 -0.944 0.000 1.231 321 P CA -0.075 62.564 63.100 -0.769 0.000 0.790 321 P CB 1.745 33.000 31.700 -0.742 0.000 0.951 322 D N 0.631 120.377 120.400 -1.091 0.000 2.643 322 D HA 0.348 4.987 4.640 -0.002 0.000 0.283 322 D C -1.202 174.669 176.300 -0.714 0.000 1.242 322 D CA -0.154 53.381 54.000 -0.776 0.000 0.863 322 D CB 1.483 42.231 40.800 -0.086 0.000 1.382 322 D HN 0.386 nan 8.370 nan 0.000 0.444 323 W N 1.796 123.148 121.300 0.087 0.000 2.036 323 W HA 0.247 4.907 4.660 -0.000 0.000 0.294 323 W C -2.321 174.290 176.519 0.154 0.000 0.948 323 W CA -1.121 56.300 57.345 0.127 0.000 1.774 323 W CB 1.367 30.852 29.460 0.042 0.000 1.950 323 W HN 0.180 nan 8.180 nan 0.000 0.384 324 P HA 0.023 nan 4.420 nan 0.000 0.240 324 P C 0.688 178.223 177.300 0.391 0.000 1.190 324 P CA 1.116 64.409 63.100 0.322 0.000 0.781 324 P CB 0.965 32.820 31.700 0.258 0.000 0.931 325 L N -1.893 119.530 121.223 0.334 0.000 2.391 325 L HA 0.352 4.690 4.340 -0.002 0.000 0.266 325 L C 1.598 178.549 176.870 0.134 0.000 1.035 325 L CA -1.021 53.995 54.840 0.293 0.000 0.877 325 L CB 0.666 42.886 42.059 0.269 0.000 1.504 325 L HN -0.309 nan 8.230 nan 0.000 0.503 326 L N -0.552 120.720 121.223 0.082 0.000 2.341 326 L HA 0.132 4.470 4.340 -0.002 0.000 0.214 326 L C -0.323 176.352 176.870 -0.324 0.000 1.115 326 L CA 0.730 55.485 54.840 -0.142 0.000 0.820 326 L CB -0.040 41.967 42.059 -0.087 0.000 0.944 326 L HN 0.238 nan 8.230 nan 0.000 0.452 327 F N 0.568 120.566 119.950 0.080 0.000 2.495 327 F HA 0.276 4.802 4.527 -0.002 0.000 0.327 327 F C 0.606 176.443 175.800 0.062 0.000 1.103 327 F CA -1.404 56.623 58.000 0.046 0.000 0.949 327 F CB 1.014 40.035 39.000 0.034 0.000 1.142 327 F HN -0.050 nan 8.300 nan 0.000 0.457 328 N N 0.293 119.102 118.700 0.180 0.000 2.443 328 N HA 0.087 4.825 4.740 -0.002 0.000 0.294 328 N C 0.357 175.961 175.510 0.156 0.000 1.289 328 N CA -0.313 52.839 53.050 0.168 0.000 0.966 328 N CB 0.138 38.693 38.487 0.113 0.000 1.122 328 N HN 0.449 nan 8.380 nan 0.000 0.569 329 D N -1.530 118.969 120.400 0.164 0.000 2.263 329 D HA -0.103 4.535 4.640 -0.002 0.000 0.208 329 D C 0.154 176.498 176.300 0.074 0.000 0.971 329 D CA 1.286 55.357 54.000 0.118 0.000 0.867 329 D CB -0.550 40.352 40.800 0.169 0.000 0.929 329 D HN 0.651 nan 8.370 nan 0.000 0.492 330 N N 0.052 118.798 118.700 0.078 0.000 2.251 330 N HA 0.270 5.008 4.740 -0.002 0.000 0.217 330 N C 0.005 175.551 175.510 0.060 0.000 1.124 330 N CA -0.081 53.002 53.050 0.054 0.000 0.843 330 N CB 0.590 39.104 38.487 0.045 0.000 1.024 330 N HN -0.049 nan 8.380 nan 0.000 0.501 331 L N -0.311 120.966 121.223 0.089 0.000 4.232 331 L HA -0.301 4.038 4.340 -0.002 0.000 0.415 331 L C -0.616 176.385 176.870 0.217 0.000 1.168 331 L CA 0.742 55.651 54.840 0.114 0.000 0.966 331 L CB -1.848 40.217 42.059 0.010 0.000 2.052 331 L HN 0.447 nan 8.230 nan 0.000 0.887 332 Q N 1.472 121.384 119.800 0.187 0.000 2.230 332 Q HA 0.394 4.732 4.340 -0.002 0.000 0.253 332 Q C -1.987 174.035 176.000 0.036 0.000 0.919 332 Q CA -1.908 53.966 55.803 0.119 0.000 0.908 332 Q CB 1.212 29.968 28.738 0.029 0.000 1.245 332 Q HN 0.013 nan 8.270 nan 0.000 0.437 333 P HA -0.040 nan 4.420 nan 0.000 0.268 333 P C -0.933 176.176 177.300 -0.318 0.000 1.204 333 P CA 0.286 63.013 63.100 -0.623 0.000 0.768 333 P CB 0.852 32.051 31.700 -0.836 0.000 0.842 334 K N 4.101 124.333 120.400 -0.280 0.000 2.132 334 K HA 0.308 4.626 4.320 -0.002 0.000 0.241 334 K C -1.532 175.011 176.600 -0.096 0.000 1.000 334 K CA -1.946 54.258 56.287 -0.138 0.000 0.911 334 K CB -0.039 32.403 32.500 -0.097 0.000 1.093 334 K HN 0.134 nan 8.250 nan 0.000 0.460 335 P HA -0.285 nan 4.420 nan 0.000 0.217 335 P C 0.802 178.078 177.300 -0.039 0.000 1.151 335 P CA 1.603 64.683 63.100 -0.033 0.000 0.849 335 P CB 0.036 31.722 31.700 -0.023 0.000 0.787 336 A N -1.238 121.541 122.820 -0.068 0.000 1.927 336 A HA -0.285 4.033 4.320 -0.002 0.000 0.220 336 A C 2.295 179.712 177.584 -0.278 0.000 1.185 336 A CA 2.026 53.956 52.037 -0.178 0.000 0.639 336 A CB -1.976 16.825 19.000 -0.333 0.000 0.820 336 A HN 0.236 nan 8.150 nan 0.000 0.451 337 Y N 0.187 120.275 120.300 -0.354 0.000 2.145 337 Y HA -0.226 4.322 4.550 -0.003 0.000 0.286 337 Y C 2.503 178.275 175.900 -0.213 0.000 1.145 337 Y CA 2.445 60.334 58.100 -0.351 0.000 1.148 337 Y CB -0.424 37.755 38.460 -0.467 0.000 0.981 337 Y HN 0.399 nan 8.280 nan 0.000 0.507 338 Q N 0.533 120.347 119.800 0.024 0.000 2.291 338 Q HA -0.018 4.320 4.340 -0.002 0.000 0.205 338 Q C 2.243 178.203 176.000 -0.065 0.000 0.970 338 Q CA 1.621 57.421 55.803 -0.005 0.000 0.876 338 Q CB -0.846 27.917 28.738 0.043 0.000 0.935 338 Q HN 0.558 nan 8.270 nan 0.000 0.455 339 G N -0.702 108.060 108.800 -0.062 0.000 2.408 339 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.217 339 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.217 339 G C 1.362 176.240 174.900 -0.036 0.000 1.150 339 G CA 0.872 45.962 45.100 -0.016 0.000 0.776 339 G HN 0.299 nan 8.290 nan 0.000 0.542 340 V N 0.603 120.443 119.914 -0.123 0.000 2.307 340 V HA -0.151 3.967 4.120 -0.002 0.000 0.245 340 V C 2.999 178.990 176.094 -0.173 0.000 1.045 340 V CA 1.309 63.531 62.300 -0.131 0.000 1.024 340 V CB -0.432 31.260 31.823 -0.218 0.000 0.651 340 V HN 0.227 nan 8.190 nan 0.000 0.449 341 V N 0.261 120.007 119.914 -0.280 0.000 2.252 341 V HA -0.347 3.771 4.120 -0.002 0.000 0.249 341 V C 2.446 178.481 176.094 -0.098 0.000 1.056 341 V CA 2.484 64.656 62.300 -0.212 0.000 1.022 341 V CB -0.721 30.991 31.823 -0.186 0.000 0.641 341 V HN 0.629 nan 8.190 nan 0.000 0.445 342 E N -0.084 120.077 120.200 -0.065 0.000 2.106 342 E HA -0.128 4.221 4.350 -0.002 0.000 0.192 342 E C 2.289 178.884 176.600 -0.009 0.000 0.984 342 E CA 1.127 57.511 56.400 -0.026 0.000 0.806 342 E CB -0.337 29.356 29.700 -0.013 0.000 0.750 342 E HN 0.619 nan 8.360 nan 0.000 0.458 343 A N 1.169 123.989 122.820 -0.001 0.000 1.902 343 A HA -0.139 4.179 4.320 -0.002 0.000 0.217 343 A C 2.153 179.760 177.584 0.037 0.000 1.181 343 A CA 1.025 53.080 52.037 0.029 0.000 0.623 343 A CB -0.546 18.485 19.000 0.053 0.000 0.818 343 A HN 0.135 nan 8.150 nan 0.000 0.443 344 L N -0.823 120.408 121.223 0.013 0.000 2.217 344 L HA -0.070 4.269 4.340 -0.002 0.000 0.211 344 L C 2.505 179.368 176.870 -0.011 0.000 1.107 344 L CA 1.085 55.928 54.840 0.006 0.000 0.783 344 L CB -0.221 41.808 42.059 -0.049 0.000 0.919 344 L HN 0.329 nan 8.230 nan 0.000 0.442 345 S N -1.314 114.374 115.700 -0.019 0.000 2.559 345 S HA 0.509 4.977 4.470 -0.002 0.000 0.212 345 S C 0.706 175.303 174.600 -0.005 0.000 0.994 345 S CA 0.511 58.700 58.200 -0.018 0.000 0.903 345 S CB 0.801 63.985 63.200 -0.026 0.000 0.861 345 S HN 0.498 nan 8.310 nan 0.000 0.601 346 G N 0.000 108.798 108.800 -0.003 0.000 5.446 346 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 346 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 346 G CA 0.000 45.101 45.100 0.002 0.000 0.502 346 G HN 0.000 nan 8.290 nan 0.000 0.925