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 2wrz_1_B DATA FIRST_RESID 1 DATA SEQUENCE ENLKLGFLVA QPEEPASQTQ WKFADKAGKD LGFEVIKIAV PDGEKTLNAI DATA SEQUENCE DSLAASGAKG FVISTPDPKL GSAIVAKARG YDMKVIAVDN QFVNAKGKPM DATA SEQUENCE DTVPLVMEAA TKIGERQGQE LYKEMQKRGW DVKESAVMAI TANELDTARR DATA SEQUENCE RTTGSMDALK AAGFPEKQIY QVPTKSEDIP GAFDAANSML VQHPEVKHWL DATA SEQUENCE IVGMNDSTVL GGVRATEGQG FKAADIIGIG INGVDAVSEL SKAQATGFYG DATA SEQUENCE SLLPSPDVHG YKSSEMLYNW VAKDVEPPKF TEVTDVVLIT RDNFK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.619 176.600 0.031 0.000 1.382 1 E CA 0.000 56.411 56.400 0.018 0.000 0.976 1 E CB 0.000 29.708 29.700 0.013 0.000 0.812 2 N N 0.672 119.394 118.700 0.037 0.000 2.503 2 N HA 0.271 5.016 4.740 0.009 0.000 0.267 2 N C -0.769 174.790 175.510 0.082 0.000 1.214 2 N CA -0.734 52.352 53.050 0.061 0.000 0.959 2 N CB 0.382 38.902 38.487 0.055 0.000 1.142 2 N HN 0.513 nan 8.380 nan 0.000 0.455 3 L N 0.999 122.296 121.223 0.124 0.000 2.499 3 L HA 0.080 4.425 4.340 0.009 0.000 0.273 3 L C -0.129 176.841 176.870 0.167 0.000 1.195 3 L CA 0.701 55.627 54.840 0.142 0.000 0.882 3 L CB -0.249 41.934 42.059 0.207 0.000 1.133 3 L HN 0.413 nan 8.230 nan 0.000 0.483 4 K N 5.723 126.191 120.400 0.112 0.000 2.221 4 K HA 0.731 5.057 4.320 0.009 0.000 0.258 4 K C -1.315 175.345 176.600 0.100 0.000 0.944 4 K CA -0.505 55.854 56.287 0.121 0.000 0.823 4 K CB 1.570 34.111 32.500 0.068 0.000 1.113 4 K HN 0.558 nan 8.250 nan 0.000 0.431 5 L N 1.018 122.328 121.223 0.145 0.000 2.409 5 L HA 0.582 4.927 4.340 0.009 0.000 0.262 5 L C 0.178 177.166 176.870 0.197 0.000 0.992 5 L CA -1.153 53.758 54.840 0.118 0.000 0.817 5 L CB 2.249 44.301 42.059 -0.012 0.000 1.350 5 L HN 0.718 nan 8.230 nan 0.000 0.411 6 G N 0.363 109.301 108.800 0.231 0.000 2.437 6 G HA2 0.609 4.574 3.960 0.009 0.000 0.319 6 G HA3 0.609 4.574 3.960 0.009 0.000 0.319 6 G C -1.738 173.391 174.900 0.381 0.000 1.158 6 G CA -0.159 45.095 45.100 0.257 0.000 0.899 6 G HN 0.353 nan 8.290 nan 0.000 0.502 7 F N 1.517 121.624 119.950 0.263 0.000 2.716 7 F HA 0.452 4.984 4.527 0.009 0.000 0.354 7 F C -0.531 175.544 175.800 0.459 0.000 1.168 7 F CA -0.861 57.358 58.000 0.364 0.000 1.045 7 F CB 1.368 40.622 39.000 0.424 0.000 1.311 7 F HN 0.191 nan 8.300 nan 0.000 0.477 8 L N 6.779 128.194 121.223 0.321 0.000 2.265 8 L HA 0.622 4.968 4.340 0.009 0.000 0.289 8 L C -0.822 176.194 176.870 0.242 0.000 1.033 8 L CA -0.992 54.036 54.840 0.313 0.000 0.814 8 L CB 1.330 43.492 42.059 0.172 0.000 1.203 8 L HN 0.206 nan 8.230 nan 0.000 0.423 9 V N 2.591 122.662 119.914 0.262 0.000 2.448 9 V HA 0.342 4.467 4.120 0.009 0.000 0.295 9 V C 0.926 177.037 176.094 0.028 0.000 1.025 9 V CA -0.184 62.142 62.300 0.044 0.000 0.859 9 V CB 1.568 33.205 31.823 -0.310 0.000 0.988 9 V HN 0.950 nan 8.190 nan 0.000 0.431 10 A N 3.862 126.699 122.820 0.028 0.000 1.873 10 A HA -0.059 4.267 4.320 0.009 0.000 0.215 10 A C 1.050 178.637 177.584 0.005 0.000 1.186 10 A CA 1.169 53.225 52.037 0.032 0.000 0.616 10 A CB -0.049 18.975 19.000 0.040 0.000 0.823 10 A HN 0.788 nan 8.150 nan 0.000 0.442 11 Q N -0.511 119.271 119.800 -0.029 0.000 2.700 11 Q HA 0.207 4.553 4.340 0.009 0.000 0.249 11 Q C -2.237 173.698 176.000 -0.108 0.000 1.033 11 Q CA -1.848 53.932 55.803 -0.039 0.000 0.804 11 Q CB 1.501 30.231 28.738 -0.013 0.000 1.164 11 Q HN 0.416 nan 8.270 nan 0.000 0.500 12 P HA -0.162 nan 4.420 nan 0.000 0.233 12 P C 0.800 178.007 177.300 -0.154 0.000 1.167 12 P CA 1.053 63.946 63.100 -0.346 0.000 0.770 12 P CB 0.464 31.869 31.700 -0.493 0.000 0.837 13 E N -0.622 119.544 120.200 -0.058 0.000 2.415 13 E HA 0.021 4.376 4.350 0.009 0.000 0.197 13 E C 0.361 176.955 176.600 -0.009 0.000 1.007 13 E CA 0.354 56.748 56.400 -0.010 0.000 0.890 13 E CB -0.412 29.298 29.700 0.016 0.000 0.891 13 E HN 0.154 nan 8.360 nan 0.000 0.496 14 E N 2.393 122.582 120.200 -0.020 0.000 2.384 14 E HA 0.070 4.426 4.350 0.009 0.000 0.266 14 E C -1.712 174.889 176.600 0.001 0.000 1.012 14 E CA -1.776 54.621 56.400 -0.004 0.000 0.901 14 E CB 1.209 30.909 29.700 -0.002 0.000 0.967 14 E HN -0.014 nan 8.360 nan 0.000 0.435 15 P HA -0.209 nan 4.420 nan 0.000 0.216 15 P C 1.040 178.361 177.300 0.036 0.000 1.153 15 P CA 1.920 65.035 63.100 0.025 0.000 0.858 15 P CB 0.204 31.920 31.700 0.026 0.000 0.789 16 A N -0.895 121.948 122.820 0.038 0.000 1.940 16 A HA -0.162 4.163 4.320 0.009 0.000 0.219 16 A C 2.238 179.871 177.584 0.081 0.000 1.176 16 A CA 2.285 54.358 52.037 0.060 0.000 0.631 16 A CB -1.280 17.753 19.000 0.055 0.000 0.814 16 A HN 0.189 nan 8.150 nan 0.000 0.446 17 S N -1.239 114.482 115.700 0.034 0.000 2.492 17 S HA -0.040 4.435 4.470 0.009 0.000 0.218 17 S C 1.869 176.426 174.600 -0.071 0.000 1.016 17 S CA 0.422 58.615 58.200 -0.011 0.000 0.916 17 S CB -0.083 63.078 63.200 -0.066 0.000 0.791 17 S HN 0.586 nan 8.310 nan 0.000 0.513 18 Q N 1.587 121.362 119.800 -0.042 0.000 2.224 18 Q HA -0.227 4.119 4.340 0.009 0.000 0.213 18 Q C 1.969 177.968 176.000 -0.002 0.000 0.998 18 Q CA 1.904 57.685 55.803 -0.035 0.000 0.895 18 Q CB -0.581 28.164 28.738 0.011 0.000 0.926 18 Q HN 0.523 nan 8.270 nan 0.000 0.417 19 T N -0.885 113.702 114.554 0.054 0.000 3.051 19 T HA 0.027 4.382 4.350 0.009 0.000 0.255 19 T C 1.574 176.382 174.700 0.180 0.000 1.085 19 T CA 0.545 62.732 62.100 0.145 0.000 1.109 19 T CB 0.151 69.177 68.868 0.264 0.000 0.921 19 T HN 0.355 nan 8.240 nan 0.000 0.488 20 Q N -0.350 119.477 119.800 0.046 0.000 2.096 20 Q HA -0.124 4.222 4.340 0.009 0.000 0.204 20 Q C 1.839 177.701 176.000 -0.230 0.000 0.982 20 Q CA 1.715 57.465 55.803 -0.088 0.000 0.850 20 Q CB -0.116 28.532 28.738 -0.151 0.000 0.901 20 Q HN 0.572 nan 8.270 nan 0.000 0.422 21 W N 1.494 122.638 121.300 -0.260 0.000 2.358 21 W HA -0.164 4.501 4.660 0.009 0.000 0.303 21 W C 2.225 178.615 176.519 -0.215 0.000 1.208 21 W CA 1.359 58.533 57.345 -0.284 0.000 1.274 21 W CB -0.659 28.729 29.460 -0.119 0.000 1.138 21 W HN 0.243 nan 8.180 nan 0.000 0.515 22 K N -0.555 119.877 120.400 0.054 0.000 2.057 22 K HA -0.193 4.132 4.320 0.009 0.000 0.207 22 K C 2.014 178.505 176.600 -0.182 0.000 1.049 22 K CA 1.829 58.046 56.287 -0.117 0.000 0.931 22 K CB -1.212 31.148 32.500 -0.234 0.000 0.714 22 K HN 0.033 nan 8.250 nan 0.000 0.440 23 F N 1.191 121.136 119.950 -0.007 0.000 2.206 23 F HA 0.056 4.589 4.527 0.009 0.000 0.298 23 F C 2.641 178.433 175.800 -0.013 0.000 1.090 23 F CA 0.774 58.810 58.000 0.060 0.000 1.323 23 F CB -0.212 38.846 39.000 0.095 0.000 1.028 23 F HN 0.188 nan 8.300 nan 0.000 0.492 24 A N 0.047 122.861 122.820 -0.009 0.000 1.883 24 A HA -0.228 4.097 4.320 0.009 0.000 0.217 24 A C 1.940 179.486 177.584 -0.064 0.000 1.186 24 A CA 2.202 54.184 52.037 -0.093 0.000 0.624 24 A CB -0.836 17.934 19.000 -0.384 0.000 0.822 24 A HN 0.244 nan 8.150 nan 0.000 0.444 25 D N -0.634 119.715 120.400 -0.084 0.000 2.117 25 D HA -0.139 4.507 4.640 0.009 0.000 0.197 25 D C 1.955 178.152 176.300 -0.172 0.000 0.987 25 D CA 1.634 55.555 54.000 -0.132 0.000 0.829 25 D CB -0.158 40.574 40.800 -0.114 0.000 0.961 25 D HN 0.405 nan 8.370 nan 0.000 0.460 26 K N 0.993 121.342 120.400 -0.085 0.000 2.057 26 K HA -0.024 4.302 4.320 0.009 0.000 0.207 26 K C 1.820 178.395 176.600 -0.041 0.000 1.049 26 K CA 1.453 57.739 56.287 -0.001 0.000 0.931 26 K CB -0.519 32.069 32.500 0.146 0.000 0.714 26 K HN 0.012 nan 8.250 nan 0.000 0.440 27 A N 0.006 122.678 122.820 -0.247 0.000 1.940 27 A HA -0.052 4.273 4.320 0.009 0.000 0.219 27 A C 2.385 179.528 177.584 -0.735 0.000 1.176 27 A CA 1.940 53.586 52.037 -0.653 0.000 0.631 27 A CB -1.307 17.197 19.000 -0.827 0.000 0.814 27 A HN 0.493 nan 8.150 nan 0.000 0.446 28 G N -0.403 107.793 108.800 -1.007 0.000 2.404 28 G HA2 -0.238 3.727 3.960 0.009 0.000 0.215 28 G HA3 -0.238 3.727 3.960 0.009 0.000 0.215 28 G C 1.641 176.043 174.900 -0.829 0.000 1.174 28 G CA 1.319 45.409 45.100 -1.685 0.000 0.780 28 G HN 0.542 nan 8.290 nan 0.000 0.537 29 K N 0.478 120.606 120.400 -0.454 0.000 2.026 29 K HA -0.078 4.247 4.320 0.009 0.000 0.208 29 K C 2.078 178.555 176.600 -0.206 0.000 1.048 29 K CA 1.655 57.788 56.287 -0.256 0.000 0.929 29 K CB -0.160 32.245 32.500 -0.157 0.000 0.713 29 K HN 0.124 nan 8.250 nan 0.000 0.439 30 D N -0.101 120.196 120.400 -0.172 0.000 2.144 30 D HA -0.109 4.536 4.640 0.009 0.000 0.199 30 D C 1.561 177.783 176.300 -0.129 0.000 0.984 30 D CA 1.210 55.164 54.000 -0.076 0.000 0.834 30 D CB 0.110 40.955 40.800 0.074 0.000 0.955 30 D HN 0.244 nan 8.370 nan 0.000 0.465 31 L N -1.482 119.575 121.223 -0.276 0.000 2.590 31 L HA 0.328 4.674 4.340 0.009 0.000 0.227 31 L C 0.928 177.577 176.870 -0.369 0.000 1.099 31 L CA 0.226 54.862 54.840 -0.339 0.000 0.872 31 L CB 0.542 42.319 42.059 -0.468 0.000 1.088 31 L HN 0.055 nan 8.230 nan 0.000 0.479 32 G N 1.076 109.692 108.800 -0.307 0.000 2.526 32 G HA2 -0.202 3.763 3.960 0.009 0.000 0.225 32 G HA3 -0.202 3.763 3.960 0.009 0.000 0.225 32 G C -0.375 174.552 174.900 0.046 0.000 1.120 32 G CA -0.095 44.934 45.100 -0.119 0.000 0.904 32 G HN 0.252 nan 8.290 nan 0.000 0.498 33 F N -2.201 117.684 119.950 -0.109 0.000 2.713 33 F HA 0.854 5.386 4.527 0.009 0.000 0.311 33 F C -0.603 175.180 175.800 -0.027 0.000 1.141 33 F CA -1.729 56.259 58.000 -0.021 0.000 0.939 33 F CB 0.933 39.963 39.000 0.050 0.000 1.325 33 F HN 0.100 nan 8.300 nan 0.000 0.453 34 E N 1.031 121.370 120.200 0.232 0.000 2.207 34 E HA 0.678 5.033 4.350 0.009 0.000 0.270 34 E C -1.504 175.234 176.600 0.230 0.000 0.927 34 E CA -1.364 55.095 56.400 0.099 0.000 0.799 34 E CB 2.920 32.653 29.700 0.055 0.000 1.172 34 E HN 0.505 nan 8.360 nan 0.000 0.404 35 V N 3.519 123.506 119.914 0.121 0.000 2.384 35 V HA 0.339 4.464 4.120 0.009 0.000 0.287 35 V C -0.167 175.954 176.094 0.044 0.000 1.020 35 V CA -0.639 61.758 62.300 0.161 0.000 0.850 35 V CB 1.091 33.009 31.823 0.159 0.000 0.987 35 V HN 0.577 nan 8.190 nan 0.000 0.436 36 I N 5.217 125.826 120.570 0.066 0.000 2.312 36 I HA 0.343 4.518 4.170 0.009 0.000 0.291 36 I C 0.118 176.217 176.117 -0.029 0.000 1.031 36 I CA -0.270 61.021 61.300 -0.014 0.000 1.293 36 I CB 0.778 38.777 38.000 -0.003 0.000 1.403 36 I HN 0.548 nan 8.210 nan 0.000 0.484 37 K N 7.944 128.203 120.400 -0.235 0.000 2.265 37 K HA 0.728 5.054 4.320 0.009 0.000 0.267 37 K C -0.929 175.466 176.600 -0.341 0.000 0.994 37 K CA -0.328 55.665 56.287 -0.490 0.000 0.860 37 K CB 1.798 33.370 32.500 -1.546 0.000 1.099 37 K HN 0.479 nan 8.250 nan 0.000 0.448 38 I N 1.841 122.478 120.570 0.112 0.000 2.607 38 I HA 0.338 4.513 4.170 0.009 0.000 0.290 38 I C -0.492 175.912 176.117 0.478 0.000 1.129 38 I CA -1.186 60.227 61.300 0.189 0.000 1.042 38 I CB 2.167 40.215 38.000 0.080 0.000 1.242 38 I HN 0.631 nan 8.210 nan 0.000 0.421 39 A N 4.958 128.036 122.820 0.430 0.000 2.401 39 A HA 0.571 4.897 4.320 0.009 0.000 0.259 39 A C 0.154 177.848 177.584 0.184 0.000 1.103 39 A CA -0.290 51.954 52.037 0.344 0.000 0.789 39 A CB 0.529 19.704 19.000 0.293 0.000 1.035 39 A HN 0.770 nan 8.150 nan 0.000 0.491 40 V N 0.856 120.852 119.914 0.136 0.000 2.468 40 V HA 0.325 4.450 4.120 0.009 0.000 0.256 40 V C -2.097 174.033 176.094 0.059 0.000 0.998 40 V CA -1.071 61.279 62.300 0.084 0.000 1.114 40 V CB 0.591 32.460 31.823 0.077 0.000 1.378 40 V HN 0.652 nan 8.190 nan 0.000 0.573 41 P HA -0.084 nan 4.420 nan 0.000 0.219 41 P C 0.127 177.444 177.300 0.028 0.000 1.146 41 P CA 1.628 64.751 63.100 0.038 0.000 0.808 41 P CB 0.233 31.956 31.700 0.038 0.000 0.779 42 D N -3.710 116.704 120.400 0.024 0.000 2.732 42 D HA 0.387 5.032 4.640 0.009 0.000 0.292 42 D C 1.489 177.793 176.300 0.007 0.000 1.135 42 D CA -0.701 53.307 54.000 0.014 0.000 1.071 42 D CB -0.383 40.424 40.800 0.012 0.000 1.457 42 D HN -0.181 nan 8.370 nan 0.000 0.547 43 G N -0.765 108.034 108.800 -0.002 0.000 2.418 43 G HA2 -0.275 3.691 3.960 0.009 0.000 0.217 43 G HA3 -0.275 3.691 3.960 0.009 0.000 0.217 43 G C 1.120 176.015 174.900 -0.007 0.000 1.158 43 G CA 1.290 46.384 45.100 -0.011 0.000 0.771 43 G HN 0.766 nan 8.290 nan 0.000 0.545 44 E N 0.376 120.575 120.200 -0.002 0.000 2.107 44 E HA -0.013 4.342 4.350 0.009 0.000 0.191 44 E C 2.257 178.858 176.600 0.002 0.000 0.982 44 E CA 0.989 57.388 56.400 -0.000 0.000 0.809 44 E CB -0.246 29.455 29.700 0.002 0.000 0.756 44 E HN 0.315 nan 8.360 nan 0.000 0.459 45 K N 0.349 120.753 120.400 0.007 0.000 2.147 45 K HA -0.066 4.260 4.320 0.009 0.000 0.205 45 K C 2.153 178.756 176.600 0.005 0.000 1.049 45 K CA 1.909 58.203 56.287 0.012 0.000 0.936 45 K CB -0.096 32.419 32.500 0.025 0.000 0.722 45 K HN 0.144 nan 8.250 nan 0.000 0.446 46 T N 1.180 115.735 114.554 0.001 0.000 2.701 46 T HA -0.081 4.274 4.350 0.009 0.000 0.263 46 T C 1.716 176.396 174.700 -0.033 0.000 1.040 46 T CA 1.165 63.259 62.100 -0.010 0.000 1.147 46 T CB -0.160 68.704 68.868 -0.006 0.000 0.865 46 T HN 0.088 nan 8.240 nan 0.000 0.426 47 L N 1.008 122.219 121.223 -0.019 0.000 2.156 47 L HA -0.031 4.314 4.340 0.009 0.000 0.208 47 L C 2.509 179.376 176.870 -0.005 0.000 1.095 47 L CA 0.750 55.584 54.840 -0.010 0.000 0.770 47 L CB -0.631 41.427 42.059 -0.002 0.000 0.914 47 L HN 0.149 nan 8.230 nan 0.000 0.439 48 N N 0.640 119.335 118.700 -0.009 0.000 2.120 48 N HA -0.157 4.589 4.740 0.009 0.000 0.188 48 N C 1.910 177.398 175.510 -0.037 0.000 1.024 48 N CA 1.587 54.631 53.050 -0.011 0.000 0.852 48 N CB -0.326 38.157 38.487 -0.007 0.000 1.003 48 N HN 0.319 nan 8.380 nan 0.000 0.424 49 A N 0.724 123.511 122.820 -0.055 0.000 1.930 49 A HA -0.033 4.292 4.320 0.009 0.000 0.217 49 A C 2.289 179.769 177.584 -0.173 0.000 1.175 49 A CA 0.841 52.824 52.037 -0.090 0.000 0.627 49 A CB -0.586 18.371 19.000 -0.071 0.000 0.815 49 A HN 0.229 nan 8.150 nan 0.000 0.443 50 I N -0.058 120.394 120.570 -0.197 0.000 2.252 50 I HA -0.219 3.956 4.170 0.009 0.000 0.245 50 I C 1.804 177.833 176.117 -0.147 0.000 1.102 50 I CA 1.320 62.457 61.300 -0.271 0.000 1.385 50 I CB -0.440 37.438 38.000 -0.203 0.000 1.064 50 I HN 0.245 nan 8.210 nan 0.000 0.414 51 D N 0.258 120.641 120.400 -0.029 0.000 2.123 51 D HA -0.201 4.444 4.640 0.009 0.000 0.196 51 D C 2.280 178.468 176.300 -0.187 0.000 0.992 51 D CA 1.653 55.615 54.000 -0.065 0.000 0.833 51 D CB -0.309 40.522 40.800 0.052 0.000 0.954 51 D HN 0.195 nan 8.370 nan 0.000 0.455 52 S N -0.053 115.568 115.700 -0.131 0.000 2.368 52 S HA -0.105 4.371 4.470 0.009 0.000 0.225 52 S C 2.195 176.701 174.600 -0.157 0.000 1.030 52 S CA 0.612 58.738 58.200 -0.124 0.000 0.999 52 S CB -0.313 62.836 63.200 -0.086 0.000 0.844 52 S HN 0.183 nan 8.310 nan 0.000 0.459 53 L N 1.055 122.166 121.223 -0.186 0.000 2.013 53 L HA -0.154 4.191 4.340 0.009 0.000 0.212 53 L C 3.001 179.741 176.870 -0.215 0.000 1.073 53 L CA 1.459 56.194 54.840 -0.175 0.000 0.753 53 L CB -0.865 41.075 42.059 -0.198 0.000 0.890 53 L HN 0.441 nan 8.230 nan 0.000 0.432 54 A N -0.008 122.580 122.820 -0.388 0.000 1.883 54 A HA -0.205 4.121 4.320 0.009 0.000 0.217 54 A C 2.537 179.918 177.584 -0.338 0.000 1.186 54 A CA 1.878 53.588 52.037 -0.545 0.000 0.624 54 A CB -0.790 17.344 19.000 -1.444 0.000 0.822 54 A HN 0.426 nan 8.150 nan 0.000 0.444 55 A N -0.609 122.044 122.820 -0.279 0.000 1.940 55 A HA -0.076 4.249 4.320 0.009 0.000 0.219 55 A C 2.305 179.824 177.584 -0.108 0.000 1.176 55 A CA 2.023 53.966 52.037 -0.157 0.000 0.631 55 A CB -0.766 18.163 19.000 -0.118 0.000 0.814 55 A HN 0.461 nan 8.150 nan 0.000 0.446 56 S N -1.594 114.042 115.700 -0.107 0.000 2.561 56 S HA 0.301 4.776 4.470 0.009 0.000 0.225 56 S C 1.452 176.018 174.600 -0.057 0.000 0.977 56 S CA 0.922 59.081 58.200 -0.070 0.000 0.926 56 S CB -0.148 63.016 63.200 -0.060 0.000 0.769 56 S HN 1.673 nan 8.310 nan 0.000 0.533 57 G N 1.326 110.081 108.800 -0.076 0.000 2.136 57 G HA2 -0.199 3.767 3.960 0.009 0.000 0.242 57 G HA3 -0.199 3.767 3.960 0.009 0.000 0.242 57 G C 0.170 175.051 174.900 -0.032 0.000 0.989 57 G CA -0.066 45.003 45.100 -0.051 0.000 0.682 57 G HN 0.870 nan 8.290 nan 0.000 0.522 58 A N -0.153 122.647 122.820 -0.034 0.000 2.540 58 A HA 0.534 4.859 4.320 0.009 0.000 0.239 58 A C 1.337 178.924 177.584 0.004 0.000 1.061 58 A CA 0.966 53.004 52.037 0.002 0.000 0.758 58 A CB 0.325 19.336 19.000 0.019 0.000 0.991 58 A HN 0.300 nan 8.150 nan 0.000 0.502 59 K N 1.406 121.806 120.400 0.001 0.000 2.374 59 K HA 0.243 4.568 4.320 0.009 0.000 0.196 59 K C 0.669 177.235 176.600 -0.057 0.000 1.023 59 K CA 0.886 57.152 56.287 -0.034 0.000 1.103 59 K CB 0.559 33.020 32.500 -0.064 0.000 0.848 59 K HN 0.941 nan 8.250 nan 0.000 0.528 60 G N 1.292 110.098 108.800 0.010 0.000 2.451 60 G HA2 0.466 4.431 3.960 0.009 0.000 0.292 60 G HA3 0.466 4.431 3.960 0.009 0.000 0.292 60 G C -1.866 173.132 174.900 0.163 0.000 1.427 60 G CA -0.950 44.139 45.100 -0.019 0.000 0.792 60 G HN 0.060 nan 8.290 nan 0.000 0.498 61 F N -1.627 118.302 119.950 -0.034 0.000 2.678 61 F HA 0.777 5.310 4.527 0.009 0.000 0.308 61 F C -1.011 174.758 175.800 -0.052 0.000 1.118 61 F CA -1.487 56.505 58.000 -0.013 0.000 0.959 61 F CB 1.194 40.202 39.000 0.013 0.000 1.305 61 F HN 0.464 nan 8.300 nan 0.000 0.443 62 V N 3.326 123.232 119.914 -0.013 0.000 2.539 62 V HA 0.593 4.718 4.120 0.009 0.000 0.292 62 V C -0.363 175.628 176.094 -0.172 0.000 1.045 62 V CA -0.695 61.428 62.300 -0.295 0.000 0.945 62 V CB 1.647 33.025 31.823 -0.742 0.000 0.993 62 V HN 0.864 nan 8.190 nan 0.000 0.464 63 I N 3.299 123.826 120.570 -0.071 0.000 2.619 63 I HA 0.515 4.691 4.170 0.009 0.000 0.292 63 I C -0.108 176.048 176.117 0.066 0.000 1.100 63 I CA -0.238 61.121 61.300 0.099 0.000 1.043 63 I CB 2.289 40.533 38.000 0.406 0.000 1.239 63 I HN 0.708 nan 8.210 nan 0.000 0.420 64 S N 4.106 119.845 115.700 0.064 0.000 2.404 64 S HA 0.271 4.747 4.470 0.009 0.000 0.309 64 S C -0.053 174.631 174.600 0.140 0.000 1.076 64 S CA -0.529 57.740 58.200 0.115 0.000 1.095 64 S CB 1.038 64.290 63.200 0.086 0.000 0.972 64 S HN 0.687 nan 8.310 nan 0.000 0.484 65 T N 4.671 119.342 114.554 0.194 0.000 2.901 65 T HA 0.267 4.622 4.350 0.009 0.000 0.301 65 T C -1.279 173.466 174.700 0.074 0.000 1.012 65 T CA -1.654 60.518 62.100 0.119 0.000 1.135 65 T CB 0.458 69.360 68.868 0.057 0.000 0.936 65 T HN 0.495 nan 8.240 nan 0.000 0.539 66 P HA 0.153 nan 4.420 nan 0.000 0.237 66 P C -0.208 177.106 177.300 0.022 0.000 1.178 66 P CA 0.583 63.703 63.100 0.033 0.000 0.766 66 P CB 0.304 32.019 31.700 0.026 0.000 0.876 67 D N -0.868 119.537 120.400 0.007 0.000 2.738 67 D HA 0.182 4.828 4.640 0.009 0.000 0.218 67 D C -2.365 173.918 176.300 -0.029 0.000 1.345 67 D CA -1.919 52.078 54.000 -0.005 0.000 0.943 67 D CB 1.639 42.428 40.800 -0.017 0.000 1.514 67 D HN -0.295 nan 8.370 nan 0.000 0.585 68 P HA -0.105 nan 4.420 nan 0.000 0.218 68 P C 1.045 178.316 177.300 -0.048 0.000 1.148 68 P CA 0.917 64.029 63.100 0.020 0.000 0.822 68 P CB 0.356 32.096 31.700 0.067 0.000 0.784 69 K N -0.712 119.663 120.400 -0.042 0.000 2.439 69 K HA 0.042 4.367 4.320 0.009 0.000 0.197 69 K C 1.720 178.265 176.600 -0.093 0.000 1.041 69 K CA 0.622 56.880 56.287 -0.049 0.000 0.970 69 K CB -0.518 31.966 32.500 -0.026 0.000 0.773 69 K HN 0.310 nan 8.250 nan 0.000 0.479 70 L N -0.026 121.112 121.223 -0.141 0.000 2.551 70 L HA -0.038 4.308 4.340 0.009 0.000 0.228 70 L C 2.254 178.926 176.870 -0.329 0.000 1.153 70 L CA 0.400 55.126 54.840 -0.190 0.000 0.851 70 L CB -0.599 41.356 42.059 -0.173 0.000 0.959 70 L HN 0.206 nan 8.230 nan 0.000 0.451 71 G N -0.181 108.342 108.800 -0.462 0.000 2.513 71 G HA2 -0.298 3.667 3.960 0.009 0.000 0.219 71 G HA3 -0.298 3.667 3.960 0.009 0.000 0.219 71 G C 1.704 176.462 174.900 -0.237 0.000 1.160 71 G CA 1.204 45.882 45.100 -0.703 0.000 0.767 71 G HN 0.412 nan 8.290 nan 0.000 0.571 72 S N 0.950 116.593 115.700 -0.095 0.000 2.387 72 S HA 0.124 4.599 4.470 0.009 0.000 0.226 72 S C 2.732 177.322 174.600 -0.017 0.000 1.026 72 S CA 1.046 59.239 58.200 -0.012 0.000 0.972 72 S CB -0.261 62.937 63.200 -0.004 0.000 0.814 72 S HN 0.610 nan 8.310 nan 0.000 0.477 73 A N 1.696 124.486 122.820 -0.050 0.000 1.898 73 A HA 0.036 4.361 4.320 0.009 0.000 0.216 73 A C 2.053 179.631 177.584 -0.010 0.000 1.181 73 A CA 0.960 52.976 52.037 -0.035 0.000 0.620 73 A CB -0.703 18.269 19.000 -0.046 0.000 0.819 73 A HN 0.445 nan 8.150 nan 0.000 0.442 74 I N -0.367 120.182 120.570 -0.034 0.000 2.163 74 I HA -0.257 3.919 4.170 0.009 0.000 0.243 74 I C 2.375 178.592 176.117 0.167 0.000 1.085 74 I CA 1.360 62.702 61.300 0.070 0.000 1.347 74 I CB -0.440 37.552 38.000 -0.013 0.000 1.044 74 I HN 0.155 nan 8.210 nan 0.000 0.408 75 V N 0.986 120.986 119.914 0.144 0.000 2.287 75 V HA -0.331 3.794 4.120 0.009 0.000 0.248 75 V C 2.685 178.831 176.094 0.087 0.000 1.053 75 V CA 2.173 64.565 62.300 0.153 0.000 1.027 75 V CB -1.019 30.899 31.823 0.158 0.000 0.646 75 V HN 0.528 nan 8.190 nan 0.000 0.447 76 A N -0.997 121.851 122.820 0.047 0.000 1.898 76 A HA -0.194 4.131 4.320 0.009 0.000 0.216 76 A C 2.343 179.913 177.584 -0.023 0.000 1.181 76 A CA 1.713 53.754 52.037 0.006 0.000 0.620 76 A CB -0.416 18.577 19.000 -0.012 0.000 0.819 76 A HN 0.464 nan 8.150 nan 0.000 0.442 77 K N -0.421 119.976 120.400 -0.005 0.000 2.026 77 K HA -0.116 4.209 4.320 0.009 0.000 0.208 77 K C 2.353 178.976 176.600 0.037 0.000 1.048 77 K CA 1.204 57.465 56.287 -0.042 0.000 0.929 77 K CB -0.352 32.179 32.500 0.052 0.000 0.713 77 K HN 0.428 nan 8.250 nan 0.000 0.439 78 A N 1.586 124.518 122.820 0.186 0.000 1.908 78 A HA -0.218 4.107 4.320 0.009 0.000 0.218 78 A C 2.133 179.785 177.584 0.113 0.000 1.181 78 A CA 1.632 53.821 52.037 0.252 0.000 0.627 78 A CB -0.519 18.626 19.000 0.241 0.000 0.818 78 A HN 0.284 nan 8.150 nan 0.000 0.445 79 R N -0.655 119.871 120.500 0.043 0.000 2.073 79 R HA -0.108 4.237 4.340 0.009 0.000 0.234 79 R C 2.308 178.595 176.300 -0.021 0.000 1.134 79 R CA 1.599 57.701 56.100 0.004 0.000 0.952 79 R CB -0.775 29.524 30.300 -0.001 0.000 0.850 79 R HN 0.453 nan 8.270 nan 0.000 0.433 80 G N -0.399 108.347 108.800 -0.089 0.000 2.450 80 G HA2 -0.256 3.710 3.960 0.009 0.000 0.220 80 G HA3 -0.256 3.710 3.960 0.009 0.000 0.220 80 G C 0.742 175.571 174.900 -0.117 0.000 1.130 80 G CA 0.661 45.663 45.100 -0.163 0.000 0.760 80 G HN 0.370 nan 8.290 nan 0.000 0.557 81 Y N -0.009 120.300 120.300 0.015 0.000 2.490 81 Y HA 0.184 4.740 4.550 0.009 0.000 0.281 81 Y C 1.214 177.112 175.900 -0.003 0.000 1.174 81 Y CA -0.628 57.479 58.100 0.012 0.000 1.295 81 Y CB -0.082 38.396 38.460 0.030 0.000 1.062 81 Y HN 0.289 nan 8.280 nan 0.000 0.522 82 D N -0.002 120.464 120.400 0.110 0.000 2.772 82 D HA -0.242 4.404 4.640 0.009 0.000 0.233 82 D C -0.475 175.821 176.300 -0.008 0.000 1.143 82 D CA 0.660 54.674 54.000 0.024 0.000 0.700 82 D CB -1.129 39.677 40.800 0.010 0.000 1.076 82 D HN 0.259 nan 8.370 nan 0.000 0.430 83 M N 0.509 120.131 119.600 0.037 0.000 2.268 83 M HA 0.265 4.750 4.480 0.009 0.000 0.344 83 M C 0.567 176.766 176.300 -0.168 0.000 1.106 83 M CA -0.833 54.467 55.300 -0.000 0.000 1.010 83 M CB 1.697 34.418 32.600 0.202 0.000 1.649 83 M HN -0.261 nan 8.290 nan 0.000 0.443 84 K N 2.343 122.522 120.400 -0.368 0.000 2.295 84 K HA 0.438 4.764 4.320 0.009 0.000 0.270 84 K C -0.808 175.456 176.600 -0.560 0.000 1.011 84 K CA -0.216 55.670 56.287 -0.667 0.000 0.953 84 K CB 0.862 32.708 32.500 -1.089 0.000 0.956 84 K HN 0.459 nan 8.250 nan 0.000 0.477 85 V N 4.147 123.790 119.914 -0.452 0.000 2.525 85 V HA 0.455 4.580 4.120 0.009 0.000 0.299 85 V C -0.028 175.994 176.094 -0.120 0.000 1.034 85 V CA -0.798 61.208 62.300 -0.489 0.000 0.863 85 V CB 1.534 33.118 31.823 -0.397 0.000 0.999 85 V HN 0.570 nan 8.190 nan 0.000 0.423 86 I N 3.519 123.979 120.570 -0.183 0.000 2.433 86 I HA 0.742 4.917 4.170 0.009 0.000 0.292 86 I C 0.410 176.407 176.117 -0.201 0.000 1.001 86 I CA -0.672 60.558 61.300 -0.117 0.000 1.119 86 I CB 2.074 40.049 38.000 -0.042 0.000 1.289 86 I HN 0.717 nan 8.210 nan 0.000 0.438 87 A N 6.443 129.103 122.820 -0.268 0.000 2.309 87 A HA 0.720 5.046 4.320 0.009 0.000 0.298 87 A C -0.312 177.207 177.584 -0.108 0.000 1.165 87 A CA -0.456 51.439 52.037 -0.237 0.000 0.821 87 A CB 0.873 19.538 19.000 -0.559 0.000 1.102 87 A HN 0.560 nan 8.150 nan 0.000 0.500 88 V N 0.065 119.956 119.914 -0.039 0.000 2.769 88 V HA 0.717 4.843 4.120 0.009 0.000 0.312 88 V C 0.306 176.468 176.094 0.114 0.000 1.058 88 V CA -0.297 62.030 62.300 0.045 0.000 0.952 88 V CB 1.285 33.122 31.823 0.025 0.000 1.019 88 V HN 0.972 nan 8.190 nan 0.000 0.445 89 D N 0.595 121.098 120.400 0.172 0.000 3.475 89 D HA -0.205 4.440 4.640 0.009 0.000 0.191 89 D C 0.223 176.600 176.300 0.129 0.000 1.523 89 D CA 2.564 56.661 54.000 0.163 0.000 2.228 89 D CB -0.900 40.006 40.800 0.176 0.000 1.310 89 D HN 0.818 nan 8.370 nan 0.000 0.413 90 N N 1.362 120.144 118.700 0.136 0.000 2.399 90 N HA 0.274 5.020 4.740 0.009 0.000 0.280 90 N C -0.484 175.138 175.510 0.187 0.000 1.008 90 N CA -0.306 52.832 53.050 0.148 0.000 0.894 90 N CB 1.969 40.547 38.487 0.152 0.000 1.273 90 N HN 0.285 nan 8.380 nan 0.000 0.486 91 Q N 1.660 121.553 119.800 0.154 0.000 2.314 91 Q HA 0.222 4.567 4.340 0.009 0.000 0.258 91 Q C -0.651 175.532 176.000 0.306 0.000 0.954 91 Q CA -0.330 55.564 55.803 0.153 0.000 0.890 91 Q CB 0.515 29.302 28.738 0.082 0.000 1.210 91 Q HN 0.278 nan 8.270 nan 0.000 0.410 92 F N 3.394 123.366 119.950 0.037 0.000 2.538 92 F HA 0.149 4.682 4.527 0.009 0.000 0.371 92 F C 0.345 176.158 175.800 0.022 0.000 1.087 92 F CA -0.744 57.275 58.000 0.032 0.000 1.250 92 F CB 0.319 39.340 39.000 0.035 0.000 1.110 92 F HN 0.294 nan 8.300 nan 0.000 0.570 93 V N 2.145 122.163 119.914 0.174 0.000 2.628 93 V HA 0.582 4.707 4.120 0.009 0.000 0.306 93 V C -0.152 175.979 176.094 0.062 0.000 1.045 93 V CA -1.229 61.130 62.300 0.097 0.000 0.905 93 V CB 1.495 33.354 31.823 0.059 0.000 0.997 93 V HN 0.715 nan 8.190 nan 0.000 0.436 94 N N 4.019 122.751 118.700 0.053 0.000 2.285 94 N HA 0.389 5.134 4.740 0.009 0.000 0.262 94 N C 1.070 176.590 175.510 0.016 0.000 1.299 94 N CA 0.207 53.277 53.050 0.033 0.000 0.930 94 N CB 0.588 39.095 38.487 0.035 0.000 1.157 94 N HN 0.898 nan 8.380 nan 0.000 0.532 95 A N -0.501 122.325 122.820 0.009 0.000 1.968 95 A HA -0.063 4.263 4.320 0.009 0.000 0.217 95 A C 1.596 179.183 177.584 0.005 0.000 1.169 95 A CA 0.941 52.979 52.037 0.003 0.000 0.638 95 A CB -0.540 18.460 19.000 -0.000 0.000 0.812 95 A HN 0.708 nan 8.150 nan 0.000 0.446 96 K N -0.859 119.545 120.400 0.007 0.000 2.569 96 K HA 0.191 4.516 4.320 0.009 0.000 0.193 96 K C 1.064 177.668 176.600 0.007 0.000 1.026 96 K CA 0.452 56.742 56.287 0.006 0.000 1.093 96 K CB -0.186 32.318 32.500 0.006 0.000 0.849 96 K HN 0.645 nan 8.250 nan 0.000 0.509 97 G N 1.585 110.390 108.800 0.010 0.000 2.225 97 G HA2 -0.277 3.689 3.960 0.009 0.000 0.254 97 G HA3 -0.277 3.689 3.960 0.009 0.000 0.254 97 G C -0.023 174.885 174.900 0.014 0.000 0.988 97 G CA -0.127 44.979 45.100 0.011 0.000 0.625 97 G HN 0.249 nan 8.290 nan 0.000 0.527 98 K N 1.461 121.870 120.400 0.015 0.000 2.270 98 K HA 0.399 4.725 4.320 0.009 0.000 0.276 98 K C -2.423 174.193 176.600 0.027 0.000 1.023 98 K CA -1.625 54.671 56.287 0.014 0.000 0.955 98 K CB 0.956 33.462 32.500 0.010 0.000 0.975 98 K HN 0.060 nan 8.250 nan 0.000 0.471 99 P HA 0.012 nan 4.420 nan 0.000 0.268 99 P C -0.503 176.822 177.300 0.042 0.000 1.205 99 P CA 0.382 63.501 63.100 0.032 0.000 0.771 99 P CB 0.377 32.076 31.700 -0.001 0.000 0.858 100 M N 2.822 122.470 119.600 0.080 0.000 3.176 100 M HA 0.038 4.523 4.480 0.009 0.000 0.284 100 M C 1.025 177.346 176.300 0.034 0.000 1.392 100 M CA -0.104 55.246 55.300 0.083 0.000 1.520 100 M CB -0.070 32.632 32.600 0.169 0.000 1.100 100 M HN 0.389 nan 8.290 nan 0.000 0.555 101 D N -0.075 120.331 120.400 0.009 0.000 2.265 101 D HA -0.187 4.458 4.640 0.009 0.000 0.208 101 D C 1.545 177.835 176.300 -0.016 0.000 0.977 101 D CA 1.917 55.908 54.000 -0.014 0.000 0.871 101 D CB -0.445 40.341 40.800 -0.024 0.000 0.925 101 D HN 0.527 nan 8.370 nan 0.000 0.485 102 T N -1.444 113.108 114.554 -0.003 0.000 3.023 102 T HA 0.049 4.404 4.350 0.009 0.000 0.266 102 T C 1.138 175.827 174.700 -0.018 0.000 1.093 102 T CA -0.079 62.018 62.100 -0.004 0.000 1.129 102 T CB -0.447 68.431 68.868 0.018 0.000 0.899 102 T HN -0.032 nan 8.240 nan 0.000 0.491 103 V N 4.024 123.913 119.914 -0.042 0.000 2.508 103 V HA 0.275 4.401 4.120 0.009 0.000 0.281 103 V C -2.218 173.787 176.094 -0.148 0.000 1.041 103 V CA -2.002 60.233 62.300 -0.107 0.000 1.016 103 V CB 0.626 32.290 31.823 -0.266 0.000 0.984 103 V HN 0.263 nan 8.190 nan 0.000 0.478 104 P HA 0.130 nan 4.420 nan 0.000 0.263 104 P C -0.771 176.441 177.300 -0.147 0.000 1.195 104 P CA 0.010 63.015 63.100 -0.159 0.000 0.762 104 P CB 0.431 31.987 31.700 -0.240 0.000 0.799 105 L N 5.788 126.969 121.223 -0.071 0.000 2.362 105 L HA 0.506 4.852 4.340 0.009 0.000 0.275 105 L C -1.182 175.652 176.870 -0.060 0.000 0.998 105 L CA -0.514 54.310 54.840 -0.027 0.000 0.820 105 L CB 2.020 44.144 42.059 0.108 0.000 1.270 105 L HN 0.044 nan 8.230 nan 0.000 0.415 106 V N 6.013 125.893 119.914 -0.056 0.000 2.409 106 V HA 0.602 4.727 4.120 0.009 0.000 0.291 106 V C -0.072 176.040 176.094 0.029 0.000 1.020 106 V CA -0.524 61.727 62.300 -0.082 0.000 0.848 106 V CB 1.498 33.321 31.823 0.000 0.000 0.990 106 V HN 0.739 nan 8.190 nan 0.000 0.430 107 M N 2.532 122.073 119.600 -0.098 0.000 2.591 107 M HA 0.576 5.061 4.480 0.009 0.000 0.306 107 M C -0.466 175.689 176.300 -0.243 0.000 1.190 107 M CA -0.820 54.440 55.300 -0.067 0.000 0.889 107 M CB 2.285 34.913 32.600 0.047 0.000 1.728 107 M HN 0.454 nan 8.290 nan 0.000 0.458 108 E N 1.691 121.620 120.200 -0.453 0.000 2.392 108 E HA 0.339 4.695 4.350 0.009 0.000 0.264 108 E C -0.245 176.259 176.600 -0.159 0.000 1.024 108 E CA 0.030 56.204 56.400 -0.378 0.000 0.903 108 E CB 1.087 30.526 29.700 -0.435 0.000 0.963 108 E HN 0.741 nan 8.360 nan 0.000 0.432 109 A N 2.528 125.281 122.820 -0.112 0.000 2.546 109 A HA 0.214 4.539 4.320 0.009 0.000 0.243 109 A C 1.157 178.721 177.584 -0.035 0.000 1.063 109 A CA 0.749 52.759 52.037 -0.045 0.000 0.757 109 A CB 0.273 19.250 19.000 -0.038 0.000 0.991 109 A HN 0.685 nan 8.150 nan 0.000 0.503 110 A N 2.719 125.536 122.820 -0.006 0.000 1.975 110 A HA 0.184 4.509 4.320 0.009 0.000 0.215 110 A C 1.335 178.915 177.584 -0.007 0.000 1.170 110 A CA 1.279 53.313 52.037 -0.004 0.000 0.656 110 A CB -0.758 18.248 19.000 0.011 0.000 0.821 110 A HN 0.784 nan 8.150 nan 0.000 0.449 111 T N 2.767 117.317 114.554 -0.005 0.000 2.905 111 T HA 0.128 4.484 4.350 0.009 0.000 0.299 111 T C 0.184 174.878 174.700 -0.009 0.000 1.024 111 T CA 0.278 62.374 62.100 -0.007 0.000 1.151 111 T CB 0.258 69.122 68.868 -0.007 0.000 0.987 111 T HN 0.266 nan 8.240 nan 0.000 0.535 112 K N 2.738 123.133 120.400 -0.008 0.000 2.154 112 K HA 0.289 4.614 4.320 0.009 0.000 0.264 112 K C 1.427 178.023 176.600 -0.006 0.000 1.008 112 K CA -0.604 55.679 56.287 -0.006 0.000 0.937 112 K CB 1.239 33.737 32.500 -0.004 0.000 1.002 112 K HN 0.509 nan 8.250 nan 0.000 0.469 113 I N 1.618 122.185 120.570 -0.005 0.000 2.394 113 I HA -0.190 3.986 4.170 0.009 0.000 0.251 113 I C 1.858 177.972 176.117 -0.005 0.000 1.136 113 I CA 1.558 62.856 61.300 -0.004 0.000 1.425 113 I CB -0.173 37.827 38.000 -0.001 0.000 1.079 113 I HN 0.876 nan 8.210 nan 0.000 0.425 114 G N 0.083 108.880 108.800 -0.004 0.000 2.421 114 G HA2 -0.333 3.632 3.960 0.009 0.000 0.216 114 G HA3 -0.333 3.632 3.960 0.009 0.000 0.216 114 G C 1.569 176.463 174.900 -0.010 0.000 1.171 114 G CA 1.132 46.229 45.100 -0.006 0.000 0.775 114 G HN 0.486 nan 8.290 nan 0.000 0.543 115 E N 0.863 121.057 120.200 -0.010 0.000 2.038 115 E HA -0.191 4.165 4.350 0.009 0.000 0.195 115 E C 2.370 178.961 176.600 -0.014 0.000 1.000 115 E CA 1.848 58.239 56.400 -0.014 0.000 0.803 115 E CB -0.613 29.078 29.700 -0.014 0.000 0.750 115 E HN 0.459 nan 8.360 nan 0.000 0.448 116 R N 0.309 120.803 120.500 -0.011 0.000 2.105 116 R HA -0.181 4.165 4.340 0.009 0.000 0.239 116 R C 2.537 178.833 176.300 -0.008 0.000 1.135 116 R CA 2.165 58.260 56.100 -0.008 0.000 0.967 116 R CB -0.401 29.894 30.300 -0.008 0.000 0.861 116 R HN 0.628 nan 8.270 nan 0.000 0.442 117 Q N -0.966 118.828 119.800 -0.011 0.000 2.084 117 Q HA -0.117 4.228 4.340 0.009 0.000 0.202 117 Q C 1.836 177.826 176.000 -0.016 0.000 0.978 117 Q CA 1.840 57.634 55.803 -0.016 0.000 0.844 117 Q CB -0.388 28.339 28.738 -0.018 0.000 0.898 117 Q HN 0.533 nan 8.270 nan 0.000 0.426 118 G N 0.290 109.080 108.800 -0.017 0.000 2.402 118 G HA2 -0.275 3.690 3.960 0.009 0.000 0.216 118 G HA3 -0.275 3.690 3.960 0.009 0.000 0.216 118 G C 1.234 176.139 174.900 0.009 0.000 1.162 118 G CA 0.753 45.843 45.100 -0.017 0.000 0.777 118 G HN 0.420 nan 8.290 nan 0.000 0.539 119 Q N -0.028 119.773 119.800 0.003 0.000 2.050 119 Q HA -0.084 4.261 4.340 0.009 0.000 0.202 119 Q C 2.498 178.523 176.000 0.043 0.000 0.980 119 Q CA 1.220 57.034 55.803 0.017 0.000 0.840 119 Q CB -0.114 28.623 28.738 -0.001 0.000 0.898 119 Q HN 0.362 nan 8.270 nan 0.000 0.424 120 E N 0.724 120.935 120.200 0.019 0.000 2.150 120 E HA -0.122 4.233 4.350 0.009 0.000 0.193 120 E C 2.092 178.679 176.600 -0.022 0.000 0.985 120 E CA 0.729 57.138 56.400 0.015 0.000 0.814 120 E CB -0.063 29.652 29.700 0.026 0.000 0.752 120 E HN 0.383 nan 8.360 nan 0.000 0.466 121 L N -0.411 120.796 121.223 -0.028 0.000 2.056 121 L HA -0.185 4.161 4.340 0.009 0.000 0.207 121 L C 2.514 179.320 176.870 -0.107 0.000 1.078 121 L CA 1.166 55.952 54.840 -0.089 0.000 0.749 121 L CB -0.431 41.586 42.059 -0.070 0.000 0.901 121 L HN 0.107 nan 8.230 nan 0.000 0.433 122 Y N 0.923 121.151 120.300 -0.120 0.000 2.200 122 Y HA -0.284 4.274 4.550 0.013 0.000 0.290 122 Y C 2.746 178.578 175.900 -0.113 0.000 1.137 122 Y CA 2.243 60.293 58.100 -0.084 0.000 1.163 122 Y CB -0.258 38.186 38.460 -0.026 0.000 0.988 122 Y HN 0.054 nan 8.280 nan 0.000 0.518 123 K N 0.308 120.741 120.400 0.055 0.000 2.057 123 K HA -0.219 4.106 4.320 0.009 0.000 0.207 123 K C 1.882 178.371 176.600 -0.184 0.000 1.049 123 K CA 1.901 58.172 56.287 -0.027 0.000 0.931 123 K CB -1.043 31.459 32.500 0.004 0.000 0.714 123 K HN 0.478 nan 8.250 nan 0.000 0.440 124 E N -0.007 120.027 120.200 -0.276 0.000 2.072 124 E HA -0.084 4.272 4.350 0.009 0.000 0.191 124 E C 2.026 178.265 176.600 -0.601 0.000 0.985 124 E CA 1.517 57.634 56.400 -0.472 0.000 0.801 124 E CB -0.191 29.087 29.700 -0.703 0.000 0.750 124 E HN 0.554 nan 8.360 nan 0.000 0.452 125 M N -0.060 119.149 119.600 -0.651 0.000 2.080 125 M HA -0.281 4.205 4.480 0.009 0.000 0.260 125 M C 2.136 178.085 176.300 -0.586 0.000 1.068 125 M CA 1.822 56.626 55.300 -0.826 0.000 1.109 125 M CB -0.119 32.092 32.600 -0.649 0.000 1.342 125 M HN 0.165 nan 8.290 nan 0.000 0.405 126 Q N 0.181 119.710 119.800 -0.452 0.000 2.045 126 Q HA -0.249 4.096 4.340 0.009 0.000 0.206 126 Q C 2.031 177.892 176.000 -0.232 0.000 0.991 126 Q CA 2.160 57.789 55.803 -0.291 0.000 0.851 126 Q CB -0.224 28.406 28.738 -0.179 0.000 0.911 126 Q HN 0.550 nan 8.270 nan 0.000 0.418 127 K N 0.299 120.557 120.400 -0.236 0.000 2.089 127 K HA -0.190 4.135 4.320 0.009 0.000 0.210 127 K C 2.022 178.502 176.600 -0.200 0.000 1.048 127 K CA 1.415 57.588 56.287 -0.189 0.000 0.926 127 K CB -0.119 32.267 32.500 -0.191 0.000 0.714 127 K HN 0.125 nan 8.250 nan 0.000 0.448 128 R N -0.746 119.566 120.500 -0.314 0.000 2.276 128 R HA 0.000 4.346 4.340 0.009 0.000 0.203 128 R C 0.973 177.182 176.300 -0.151 0.000 1.017 128 R CA 0.628 56.565 56.100 -0.272 0.000 1.010 128 R CB 0.223 30.227 30.300 -0.492 0.000 0.900 128 R HN 0.414 nan 8.270 nan 0.000 0.469 129 G N 0.853 109.555 108.800 -0.163 0.000 2.198 129 G HA2 -0.209 3.757 3.960 0.009 0.000 0.257 129 G HA3 -0.209 3.757 3.960 0.009 0.000 0.257 129 G C -0.451 174.469 174.900 0.033 0.000 1.042 129 G CA -0.262 44.801 45.100 -0.061 0.000 0.791 129 G HN 0.185 nan 8.290 nan 0.000 0.502 130 W N 0.572 121.732 121.300 -0.234 0.000 2.231 130 W HA 0.408 5.068 4.660 0.000 0.000 0.341 130 W C 0.632 177.029 176.519 -0.203 0.000 1.298 130 W CA -0.694 56.455 57.345 -0.328 0.000 1.266 130 W CB 0.374 29.620 29.460 -0.357 0.000 1.172 130 W HN 0.243 nan 8.180 nan 0.000 0.568 131 D N 2.597 123.013 120.400 0.026 0.000 2.338 131 D HA -0.026 4.619 4.640 0.009 0.000 0.255 131 D C 1.034 177.351 176.300 0.029 0.000 1.237 131 D CA 0.129 54.144 54.000 0.025 0.000 0.883 131 D CB 1.312 42.127 40.800 0.026 0.000 1.087 131 D HN 0.205 nan 8.370 nan 0.000 0.485 132 V N 5.213 125.120 119.914 -0.012 0.000 2.469 132 V HA -0.229 3.896 4.120 0.009 0.000 0.251 132 V C 2.028 178.042 176.094 -0.132 0.000 1.064 132 V CA 1.816 64.064 62.300 -0.088 0.000 1.066 132 V CB -0.222 31.498 31.823 -0.173 0.000 0.667 132 V HN 0.541 nan 8.190 nan 0.000 0.461 133 K N 0.234 120.581 120.400 -0.088 0.000 2.209 133 K HA -0.133 4.193 4.320 0.009 0.000 0.204 133 K C 1.498 178.054 176.600 -0.074 0.000 1.048 133 K CA 1.630 57.867 56.287 -0.083 0.000 0.940 133 K CB -0.069 32.398 32.500 -0.055 0.000 0.729 133 K HN 0.817 nan 8.250 nan 0.000 0.451 134 E N -0.135 120.033 120.200 -0.053 0.000 2.499 134 E HA 0.151 4.506 4.350 0.009 0.000 0.199 134 E C -0.475 176.044 176.600 -0.135 0.000 1.016 134 E CA -0.259 56.090 56.400 -0.086 0.000 0.933 134 E CB 0.806 30.457 29.700 -0.081 0.000 1.050 134 E HN -0.139 nan 8.360 nan 0.000 0.462 135 S N 0.502 116.148 115.700 -0.090 0.000 2.578 135 S HA 0.812 5.287 4.470 0.009 0.000 0.301 135 S C -0.612 173.948 174.600 -0.067 0.000 1.091 135 S CA -0.470 57.690 58.200 -0.068 0.000 1.032 135 S CB 1.818 65.145 63.200 0.212 0.000 1.064 135 S HN 0.437 nan 8.310 nan 0.000 0.508 136 A N 1.185 123.895 122.820 -0.184 0.000 2.587 136 A HA 0.748 5.074 4.320 0.009 0.000 0.293 136 A C -1.411 176.191 177.584 0.030 0.000 1.087 136 A CA -0.610 51.349 52.037 -0.130 0.000 0.692 136 A CB 1.036 19.702 19.000 -0.557 0.000 1.291 136 A HN 0.570 nan 8.150 nan 0.000 0.407 137 V N 2.179 122.088 119.914 -0.009 0.000 2.407 137 V HA 0.448 4.573 4.120 0.009 0.000 0.278 137 V C 0.226 176.495 176.094 0.293 0.000 1.037 137 V CA -0.155 62.152 62.300 0.012 0.000 0.900 137 V CB 1.286 32.932 31.823 -0.294 0.000 0.983 137 V HN 0.879 nan 8.190 nan 0.000 0.459 138 M N 5.420 125.214 119.600 0.324 0.000 2.061 138 M HA 0.651 5.137 4.480 0.009 0.000 0.346 138 M C -0.164 176.155 176.300 0.031 0.000 1.112 138 M CA -0.534 54.833 55.300 0.113 0.000 1.021 138 M CB 0.954 33.412 32.600 -0.237 0.000 1.530 138 M HN 0.704 nan 8.290 nan 0.000 0.437 139 A N 7.469 130.312 122.820 0.039 0.000 2.540 139 A HA 0.505 4.830 4.320 0.009 0.000 0.340 139 A C -0.452 177.139 177.584 0.011 0.000 1.424 139 A CA -0.662 51.384 52.037 0.015 0.000 0.940 139 A CB -0.297 18.712 19.000 0.016 0.000 1.149 139 A HN 0.954 nan 8.150 nan 0.000 0.505 140 I N 3.419 123.985 120.570 -0.006 0.000 2.483 140 I HA 0.124 4.299 4.170 0.009 0.000 0.291 140 I C 1.017 177.138 176.117 0.006 0.000 1.112 140 I CA 0.359 61.655 61.300 -0.006 0.000 1.350 140 I CB 0.380 38.372 38.000 -0.015 0.000 1.419 140 I HN 0.661 nan 8.210 nan 0.000 0.523 141 T N 2.752 117.312 114.554 0.011 0.000 2.945 141 T HA 0.790 5.146 4.350 0.009 0.000 0.286 141 T C -0.127 174.582 174.700 0.014 0.000 1.025 141 T CA -0.915 61.193 62.100 0.014 0.000 1.039 141 T CB 2.154 71.032 68.868 0.017 0.000 1.068 141 T HN 0.592 nan 8.240 nan 0.000 0.497 142 A N 2.113 124.942 122.820 0.014 0.000 3.317 142 A HA 0.406 4.732 4.320 0.009 0.000 0.307 142 A C 0.975 178.567 177.584 0.013 0.000 1.003 142 A CA -0.823 51.222 52.037 0.013 0.000 0.882 142 A CB -0.355 18.653 19.000 0.013 0.000 1.136 142 A HN 0.762 nan 8.150 nan 0.000 0.488 143 N N 0.784 119.492 118.700 0.013 0.000 2.519 143 N HA -0.144 4.601 4.740 0.009 0.000 0.186 143 N C 1.018 176.536 175.510 0.012 0.000 1.062 143 N CA 1.343 54.401 53.050 0.013 0.000 0.910 143 N CB 0.186 38.681 38.487 0.015 0.000 0.958 143 N HN 0.773 nan 8.380 nan 0.000 0.445 144 E N -0.137 120.070 120.200 0.012 0.000 2.204 144 E HA -0.057 4.299 4.350 0.009 0.000 0.195 144 E C -0.139 176.467 176.600 0.010 0.000 0.990 144 E CA 0.608 57.015 56.400 0.011 0.000 0.821 144 E CB 0.067 29.773 29.700 0.010 0.000 0.750 144 E HN 0.114 nan 8.360 nan 0.000 0.477 145 L N 1.748 122.977 121.223 0.011 0.000 2.272 145 L HA 0.151 4.497 4.340 0.009 0.000 0.289 145 L C 0.626 177.502 176.870 0.010 0.000 1.032 145 L CA -0.150 54.696 54.840 0.010 0.000 0.810 145 L CB 1.366 43.431 42.059 0.011 0.000 1.205 145 L HN -0.138 nan 8.230 nan 0.000 0.422 146 D N 1.144 121.550 120.400 0.010 0.000 2.149 146 D HA -0.138 4.507 4.640 0.009 0.000 0.198 146 D C 1.553 177.858 176.300 0.010 0.000 0.990 146 D CA 1.562 55.568 54.000 0.010 0.000 0.839 146 D CB 0.273 41.079 40.800 0.009 0.000 0.948 146 D HN 0.594 nan 8.370 nan 0.000 0.460 147 T N 0.761 115.321 114.554 0.010 0.000 2.777 147 T HA -0.088 4.268 4.350 0.009 0.000 0.266 147 T C 2.084 176.791 174.700 0.010 0.000 1.040 147 T CA 1.469 63.575 62.100 0.010 0.000 1.141 147 T CB -0.311 68.563 68.868 0.011 0.000 0.868 147 T HN 0.195 nan 8.240 nan 0.000 0.444 148 A N 1.826 124.653 122.820 0.011 0.000 1.877 148 A HA -0.128 4.198 4.320 0.009 0.000 0.216 148 A C 2.359 179.949 177.584 0.010 0.000 1.186 148 A CA 1.581 53.625 52.037 0.012 0.000 0.620 148 A CB -0.599 18.409 19.000 0.013 0.000 0.822 148 A HN 0.341 nan 8.150 nan 0.000 0.443 149 R N -0.466 120.040 120.500 0.010 0.000 2.070 149 R HA -0.109 4.236 4.340 0.009 0.000 0.233 149 R C 2.443 178.748 176.300 0.008 0.000 1.137 149 R CA 1.557 57.663 56.100 0.010 0.000 0.945 149 R CB -0.308 29.998 30.300 0.010 0.000 0.845 149 R HN 0.537 nan 8.270 nan 0.000 0.430 150 R N -0.133 120.371 120.500 0.007 0.000 2.103 150 R HA -0.156 4.189 4.340 0.009 0.000 0.242 150 R C 2.517 178.820 176.300 0.004 0.000 1.142 150 R CA 1.874 57.978 56.100 0.006 0.000 0.960 150 R CB -0.223 30.080 30.300 0.006 0.000 0.858 150 R HN 0.261 nan 8.270 nan 0.000 0.439 151 R N -0.398 120.105 120.500 0.005 0.000 2.057 151 R HA -0.080 4.265 4.340 0.009 0.000 0.229 151 R C 2.601 178.902 176.300 0.001 0.000 1.136 151 R CA 1.994 58.096 56.100 0.003 0.000 0.952 151 R CB -0.498 29.806 30.300 0.006 0.000 0.848 151 R HN 0.387 nan 8.270 nan 0.000 0.430 152 T N -1.713 112.843 114.554 0.003 0.000 2.777 152 T HA -0.080 4.275 4.350 0.009 0.000 0.266 152 T C 2.011 176.710 174.700 -0.001 0.000 1.040 152 T CA 1.668 63.769 62.100 0.001 0.000 1.141 152 T CB -0.596 68.276 68.868 0.005 0.000 0.868 152 T HN 0.079 nan 8.240 nan 0.000 0.444 153 T N 1.622 116.178 114.554 0.002 0.000 2.720 153 T HA 0.008 4.364 4.350 0.009 0.000 0.268 153 T C 2.280 176.978 174.700 -0.003 0.000 1.037 153 T CA 1.502 63.603 62.100 0.002 0.000 1.144 153 T CB -1.130 67.740 68.868 0.005 0.000 0.864 153 T HN 0.635 nan 8.240 nan 0.000 0.444 154 G N 0.232 109.029 108.800 -0.004 0.000 2.422 154 G HA2 -0.204 3.761 3.960 0.009 0.000 0.218 154 G HA3 -0.204 3.761 3.960 0.009 0.000 0.218 154 G C 1.866 176.758 174.900 -0.013 0.000 1.146 154 G CA 1.222 46.318 45.100 -0.008 0.000 0.769 154 G HN 0.518 nan 8.290 nan 0.000 0.547 155 S N -0.294 115.397 115.700 -0.014 0.000 2.371 155 S HA -0.011 4.464 4.470 0.009 0.000 0.224 155 S C 2.500 177.082 174.600 -0.029 0.000 1.029 155 S CA 1.245 59.433 58.200 -0.021 0.000 0.978 155 S CB -0.270 62.917 63.200 -0.021 0.000 0.833 155 S HN 0.367 nan 8.310 nan 0.000 0.466 156 M N 0.918 120.503 119.600 -0.025 0.000 2.086 156 M HA -0.120 4.365 4.480 0.009 0.000 0.261 156 M C 1.774 178.063 176.300 -0.017 0.000 1.067 156 M CA 1.639 56.923 55.300 -0.025 0.000 1.116 156 M CB -0.669 31.923 32.600 -0.013 0.000 1.348 156 M HN 0.222 nan 8.290 nan 0.000 0.407 157 D N 0.730 121.121 120.400 -0.014 0.000 2.104 157 D HA -0.137 4.509 4.640 0.009 0.000 0.194 157 D C 1.970 178.253 176.300 -0.028 0.000 0.994 157 D CA 1.833 55.824 54.000 -0.015 0.000 0.830 157 D CB -0.255 40.537 40.800 -0.013 0.000 0.959 157 D HN 0.355 nan 8.370 nan 0.000 0.452 158 A N 0.194 122.994 122.820 -0.033 0.000 1.930 158 A HA -0.094 4.231 4.320 0.009 0.000 0.217 158 A C 2.362 179.901 177.584 -0.074 0.000 1.175 158 A CA 0.848 52.855 52.037 -0.050 0.000 0.627 158 A CB -0.739 18.238 19.000 -0.040 0.000 0.815 158 A HN 0.211 nan 8.150 nan 0.000 0.443 159 L N -0.643 120.552 121.223 -0.046 0.000 2.083 159 L HA -0.198 4.147 4.340 0.009 0.000 0.209 159 L C 2.570 179.447 176.870 0.012 0.000 1.083 159 L CA 1.657 56.486 54.840 -0.018 0.000 0.752 159 L CB -0.302 41.735 42.059 -0.037 0.000 0.899 159 L HN 0.337 nan 8.230 nan 0.000 0.433 160 K N -0.317 120.090 120.400 0.013 0.000 2.103 160 K HA -0.065 4.261 4.320 0.009 0.000 0.204 160 K C 2.147 178.726 176.600 -0.036 0.000 1.052 160 K CA 1.193 57.495 56.287 0.025 0.000 0.945 160 K CB -0.195 32.317 32.500 0.020 0.000 0.722 160 K HN 0.265 nan 8.250 nan 0.000 0.443 161 A N 1.198 123.977 122.820 -0.068 0.000 2.066 161 A HA 0.001 4.326 4.320 0.009 0.000 0.218 161 A C 2.195 179.682 177.584 -0.161 0.000 1.157 161 A CA 1.491 53.474 52.037 -0.091 0.000 0.670 161 A CB -0.337 18.619 19.000 -0.074 0.000 0.804 161 A HN 0.307 nan 8.150 nan 0.000 0.453 162 A N -1.987 120.665 122.820 -0.279 0.000 2.021 162 A HA 0.412 4.738 4.320 0.009 0.000 0.216 162 A C 1.743 178.998 177.584 -0.548 0.000 1.163 162 A CA 1.523 53.229 52.037 -0.551 0.000 0.676 162 A CB -0.372 18.010 19.000 -1.029 0.000 0.818 162 A HN 1.658 nan 8.150 nan 0.000 0.453 163 G N -2.660 105.972 108.800 -0.281 0.000 2.273 163 G HA2 -0.122 3.844 3.960 0.009 0.000 0.162 163 G HA3 -0.122 3.844 3.960 0.009 0.000 0.162 163 G C -0.012 174.957 174.900 0.115 0.000 1.006 163 G CA -0.171 44.893 45.100 -0.059 0.000 0.704 163 G HN 0.370 nan 8.290 nan 0.000 0.487 164 F N 3.178 123.182 119.950 0.091 0.000 2.538 164 F HA 0.489 5.021 4.527 0.008 0.000 0.371 164 F C -1.502 174.323 175.800 0.041 0.000 1.087 164 F CA -1.510 56.588 58.000 0.164 0.000 1.250 164 F CB 0.814 39.925 39.000 0.186 0.000 1.110 164 F HN -0.065 nan 8.300 nan 0.000 0.570 165 P HA -0.018 nan 4.420 nan 0.000 0.266 165 P C -0.039 177.273 177.300 0.020 0.000 1.215 165 P CA 0.161 63.176 63.100 -0.142 0.000 0.763 165 P CB 0.412 31.952 31.700 -0.266 0.000 0.806 166 E N 3.763 123.987 120.200 0.039 0.000 2.401 166 E HA -0.226 4.130 4.350 0.009 0.000 0.199 166 E C 0.801 177.406 176.600 0.009 0.000 1.023 166 E CA 1.013 57.442 56.400 0.050 0.000 0.859 166 E CB -0.236 29.485 29.700 0.035 0.000 0.780 166 E HN 0.328 nan 8.360 nan 0.000 0.523 167 K N 0.050 120.442 120.400 -0.013 0.000 2.374 167 K HA 0.106 4.432 4.320 0.009 0.000 0.196 167 K C 1.128 177.661 176.600 -0.112 0.000 1.023 167 K CA 0.318 56.600 56.287 -0.009 0.000 1.103 167 K CB 0.360 32.885 32.500 0.040 0.000 0.848 167 K HN 0.101 nan 8.250 nan 0.000 0.528 168 Q N 0.543 120.225 119.800 -0.195 0.000 2.198 168 Q HA 0.354 4.700 4.340 0.009 0.000 0.209 168 Q C -0.648 175.027 176.000 -0.541 0.000 0.848 168 Q CA -0.151 55.405 55.803 -0.412 0.000 0.974 168 Q CB 0.509 29.166 28.738 -0.135 0.000 1.115 168 Q HN 0.321 nan 8.270 nan 0.000 0.494 169 I N 1.786 122.108 120.570 -0.415 0.000 2.307 169 I HA 0.201 4.376 4.170 0.009 0.000 0.287 169 I C -1.083 174.853 176.117 -0.302 0.000 1.054 169 I CA -0.777 60.349 61.300 -0.290 0.000 1.218 169 I CB 0.295 38.253 38.000 -0.070 0.000 1.398 169 I HN 0.007 nan 8.210 nan 0.000 0.475 170 Y N 4.801 125.151 120.300 0.084 0.000 2.331 170 Y HA 0.413 4.968 4.550 0.008 0.000 0.338 170 Y C 0.344 176.282 175.900 0.063 0.000 0.976 170 Y CA -0.955 57.189 58.100 0.073 0.000 1.137 170 Y CB 0.778 39.265 38.460 0.046 0.000 1.172 170 Y HN 0.480 nan 8.280 nan 0.000 0.478 171 Q N 1.968 121.889 119.800 0.201 0.000 2.230 171 Q HA 0.679 5.024 4.340 0.009 0.000 0.248 171 Q C -1.110 174.949 176.000 0.098 0.000 0.915 171 Q CA -1.023 54.849 55.803 0.114 0.000 0.900 171 Q CB 2.748 31.536 28.738 0.082 0.000 1.229 171 Q HN 0.525 nan 8.270 nan 0.000 0.439 172 V N 2.867 122.813 119.914 0.054 0.000 2.653 172 V HA 0.340 4.466 4.120 0.009 0.000 0.298 172 V C -2.715 173.389 176.094 0.015 0.000 1.097 172 V CA -2.062 60.256 62.300 0.030 0.000 0.908 172 V CB 2.273 34.101 31.823 0.008 0.000 1.024 172 V HN 0.602 nan 8.190 nan 0.000 0.435 173 P HA 0.252 nan 4.420 nan 0.000 0.271 173 P C -0.345 176.959 177.300 0.007 0.000 1.218 173 P CA 0.340 63.447 63.100 0.013 0.000 0.780 173 P CB 0.743 32.452 31.700 0.015 0.000 0.901 174 T N 1.040 115.600 114.554 0.008 0.000 2.922 174 T HA 0.218 4.574 4.350 0.009 0.000 0.285 174 T C 1.063 175.771 174.700 0.013 0.000 1.005 174 T CA -0.542 61.564 62.100 0.010 0.000 1.061 174 T CB 0.316 69.192 68.868 0.014 0.000 1.007 174 T HN 0.243 nan 8.240 nan 0.000 0.502 175 K N 1.403 121.812 120.400 0.015 0.000 2.361 175 K HA 0.168 4.494 4.320 0.009 0.000 0.196 175 K C 0.484 177.093 176.600 0.014 0.000 1.039 175 K CA 0.121 56.416 56.287 0.014 0.000 1.001 175 K CB 0.313 32.822 32.500 0.015 0.000 0.795 175 K HN 0.689 nan 8.250 nan 0.000 0.495 176 S N -0.525 115.185 115.700 0.016 0.000 2.638 176 S HA 0.341 4.816 4.470 0.009 0.000 0.274 176 S C -0.606 174.003 174.600 0.015 0.000 1.157 176 S CA -1.023 57.186 58.200 0.014 0.000 0.826 176 S CB 1.587 64.795 63.200 0.013 0.000 1.139 176 S HN -0.140 nan 8.310 nan 0.000 0.474 177 E N 1.542 121.750 120.200 0.012 0.000 2.320 177 E HA 0.308 4.664 4.350 0.009 0.000 0.234 177 E C -0.703 175.904 176.600 0.011 0.000 1.290 177 E CA -0.112 56.295 56.400 0.013 0.000 1.545 177 E CB -0.247 29.459 29.700 0.010 0.000 1.379 177 E HN 0.632 nan 8.360 nan 0.000 0.437 178 D N -2.634 117.773 120.400 0.013 0.000 2.610 178 D HA 0.216 4.861 4.640 0.009 0.000 0.271 178 D C 1.015 177.324 176.300 0.015 0.000 1.174 178 D CA -0.832 53.172 54.000 0.007 0.000 0.949 178 D CB 0.159 40.958 40.800 -0.002 0.000 1.430 178 D HN -0.095 nan 8.370 nan 0.000 0.467 179 I N -0.293 120.279 120.570 0.002 0.000 2.091 179 I HA -0.183 3.992 4.170 0.009 0.000 0.239 179 I C -0.856 175.287 176.117 0.044 0.000 1.061 179 I CA 1.514 62.821 61.300 0.011 0.000 1.317 179 I CB -1.181 36.801 38.000 -0.031 0.000 1.031 179 I HN 0.353 nan 8.210 nan 0.000 0.401 180 P HA -0.178 nan 4.420 nan 0.000 0.214 180 P C 1.642 179.013 177.300 0.118 0.000 1.163 180 P CA 2.080 65.205 63.100 0.041 0.000 0.889 180 P CB -0.389 31.309 31.700 -0.004 0.000 0.790 181 G N 0.014 108.855 108.800 0.068 0.000 2.513 181 G HA2 -0.316 3.650 3.960 0.009 0.000 0.219 181 G HA3 -0.316 3.650 3.960 0.009 0.000 0.219 181 G C 1.666 176.605 174.900 0.065 0.000 1.160 181 G CA 1.296 46.432 45.100 0.059 0.000 0.767 181 G HN 0.391 nan 8.290 nan 0.000 0.571 182 A N -0.176 122.688 122.820 0.073 0.000 1.970 182 A HA 0.253 4.579 4.320 0.009 0.000 0.216 182 A C 2.110 179.736 177.584 0.069 0.000 1.170 182 A CA 1.269 53.338 52.037 0.054 0.000 0.645 182 A CB -0.400 18.630 19.000 0.049 0.000 0.816 182 A HN 0.390 nan 8.150 nan 0.000 0.447 183 F N 1.567 121.496 119.950 -0.035 0.000 2.075 183 F HA -0.212 4.321 4.527 0.009 0.000 0.297 183 F C 1.770 177.545 175.800 -0.042 0.000 1.113 183 F CA 2.228 60.204 58.000 -0.040 0.000 1.218 183 F CB -0.203 38.779 39.000 -0.029 0.000 0.984 183 F HN 0.236 nan 8.300 nan 0.000 0.472 184 D N 0.664 121.128 120.400 0.107 0.000 2.133 184 D HA -0.228 4.417 4.640 0.009 0.000 0.195 184 D C 2.339 178.582 176.300 -0.096 0.000 0.997 184 D CA 1.686 55.680 54.000 -0.011 0.000 0.840 184 D CB -0.819 40.021 40.800 0.066 0.000 0.947 184 D HN 0.419 nan 8.370 nan 0.000 0.452 185 A N 0.845 123.625 122.820 -0.065 0.000 1.898 185 A HA 0.048 4.373 4.320 0.009 0.000 0.216 185 A C 2.316 179.816 177.584 -0.140 0.000 1.181 185 A CA 2.070 54.061 52.037 -0.076 0.000 0.620 185 A CB -0.745 18.231 19.000 -0.040 0.000 0.819 185 A HN 0.230 nan 8.150 nan 0.000 0.442 186 A N 0.528 123.232 122.820 -0.193 0.000 1.865 186 A HA -0.241 4.085 4.320 0.009 0.000 0.217 186 A C 1.973 179.361 177.584 -0.327 0.000 1.191 186 A CA 1.902 53.764 52.037 -0.292 0.000 0.623 186 A CB -0.736 18.077 19.000 -0.312 0.000 0.826 186 A HN 0.535 nan 8.150 nan 0.000 0.444 187 N N 0.339 118.820 118.700 -0.365 0.000 2.104 187 N HA -0.173 4.572 4.740 0.009 0.000 0.190 187 N C 2.162 177.554 175.510 -0.196 0.000 1.024 187 N CA 1.941 54.795 53.050 -0.327 0.000 0.853 187 N CB -0.517 37.732 38.487 -0.398 0.000 1.008 187 N HN 0.655 nan 8.380 nan 0.000 0.424 188 S N 0.324 115.931 115.700 -0.155 0.000 2.382 188 S HA -0.150 4.325 4.470 0.009 0.000 0.228 188 S C 1.997 176.545 174.600 -0.087 0.000 1.027 188 S CA 1.126 59.267 58.200 -0.099 0.000 0.991 188 S CB -0.185 62.972 63.200 -0.071 0.000 0.823 188 S HN 0.165 nan 8.310 nan 0.000 0.469 189 M N 1.451 120.982 119.600 -0.115 0.000 2.132 189 M HA 0.248 4.734 4.480 0.009 0.000 0.263 189 M C 1.916 178.180 176.300 -0.061 0.000 1.065 189 M CA 1.390 56.641 55.300 -0.081 0.000 1.122 189 M CB -0.785 31.701 32.600 -0.190 0.000 1.365 189 M HN 0.391 nan 8.290 nan 0.000 0.411 190 L N -0.696 120.423 121.223 -0.173 0.000 2.046 190 L HA -0.164 4.181 4.340 0.009 0.000 0.208 190 L C 2.370 179.275 176.870 0.059 0.000 1.077 190 L CA 1.347 56.150 54.840 -0.061 0.000 0.747 190 L CB -1.030 40.948 42.059 -0.134 0.000 0.896 190 L HN 0.369 nan 8.230 nan 0.000 0.432 191 V N -1.643 118.263 119.914 -0.014 0.000 2.515 191 V HA -0.246 3.879 4.120 0.009 0.000 0.250 191 V C 2.132 178.205 176.094 -0.035 0.000 1.058 191 V CA 1.733 64.025 62.300 -0.013 0.000 1.064 191 V CB -0.990 30.810 31.823 -0.038 0.000 0.675 191 V HN 0.737 nan 8.190 nan 0.000 0.461 192 Q N -0.847 118.910 119.800 -0.071 0.000 2.392 192 Q HA 0.033 4.378 4.340 0.009 0.000 0.203 192 Q C 0.583 176.335 176.000 -0.414 0.000 0.917 192 Q CA 0.711 56.386 55.803 -0.213 0.000 0.939 192 Q CB -0.122 28.471 28.738 -0.242 0.000 1.063 192 Q HN 0.784 nan 8.270 nan 0.000 0.516 193 H N 0.861 119.946 119.070 0.024 0.000 2.511 193 H HA 0.219 4.780 4.556 0.009 0.000 0.228 193 H C -2.121 173.327 175.328 0.199 0.000 1.424 193 H CA -1.552 54.546 56.048 0.083 0.000 1.321 193 H CB 1.593 31.441 29.762 0.143 0.000 1.720 193 H HN 0.272 nan 8.280 nan 0.000 0.512 194 P HA -0.055 nan 4.420 nan 0.000 0.241 194 P C 1.302 178.684 177.300 0.137 0.000 1.191 194 P CA 0.532 63.744 63.100 0.186 0.000 0.771 194 P CB 0.410 32.164 31.700 0.091 0.000 0.929 195 E N 0.335 120.598 120.200 0.106 0.000 2.478 195 E HA 0.000 4.355 4.350 0.009 0.000 0.198 195 E C 0.115 176.711 176.600 -0.007 0.000 1.046 195 E CA 0.321 56.745 56.400 0.040 0.000 0.870 195 E CB -0.577 29.145 29.700 0.037 0.000 0.818 195 E HN 0.051 nan 8.360 nan 0.000 0.527 196 V N 2.298 122.221 119.914 0.014 0.000 2.509 196 V HA 0.128 4.254 4.120 0.009 0.000 0.284 196 V C 1.147 177.137 176.094 -0.174 0.000 1.047 196 V CA -0.474 61.698 62.300 -0.213 0.000 0.952 196 V CB 1.721 33.191 31.823 -0.589 0.000 0.988 196 V HN 0.041 nan 8.190 nan 0.000 0.469 197 K N 1.874 122.043 120.400 -0.385 0.000 2.313 197 K HA 0.232 4.557 4.320 0.009 0.000 0.197 197 K C 0.207 176.379 176.600 -0.713 0.000 1.061 197 K CA 0.569 56.543 56.287 -0.522 0.000 0.980 197 K CB 0.391 32.410 32.500 -0.801 0.000 0.888 197 K HN 0.717 nan 8.250 nan 0.000 0.502 198 H N -1.146 117.607 119.070 -0.529 0.000 2.589 198 H HA 0.242 4.801 4.556 0.005 0.000 0.351 198 H C -1.103 173.795 175.328 -0.717 0.000 1.074 198 H CA -0.670 54.828 56.048 -0.918 0.000 1.203 198 H CB 0.909 29.420 29.762 -2.086 0.000 1.558 198 H HN -0.037 nan 8.280 nan 0.000 0.522 199 W N 2.803 123.983 121.300 -0.200 0.000 2.656 199 W HA 0.476 5.143 4.660 0.011 0.000 0.327 199 W C -0.542 176.121 176.519 0.239 0.000 1.041 199 W CA -0.659 56.686 57.345 0.001 0.000 1.229 199 W CB 1.599 30.945 29.460 -0.190 0.000 1.397 199 W HN 0.273 nan 8.180 nan 0.000 0.479 200 L N 5.257 126.759 121.223 0.465 0.000 2.272 200 L HA 0.505 4.850 4.340 0.009 0.000 0.289 200 L C -0.263 176.702 176.870 0.159 0.000 1.032 200 L CA -0.789 54.194 54.840 0.238 0.000 0.810 200 L CB 0.732 42.811 42.059 0.032 0.000 1.205 200 L HN 0.302 nan 8.230 nan 0.000 0.422 201 I N 4.172 124.797 120.570 0.092 0.000 2.307 201 I HA 0.271 4.446 4.170 0.009 0.000 0.289 201 I C -0.197 175.924 176.117 0.007 0.000 1.021 201 I CA -0.549 60.771 61.300 0.033 0.000 1.224 201 I CB 1.596 39.605 38.000 0.014 0.000 1.376 201 I HN 0.237 nan 8.210 nan 0.000 0.470 202 V N 5.658 125.570 119.914 -0.003 0.000 2.481 202 V HA 0.856 4.981 4.120 0.009 0.000 0.286 202 V C 0.548 176.642 176.094 0.000 0.000 1.042 202 V CA -0.142 62.152 62.300 -0.010 0.000 0.928 202 V CB 1.431 33.241 31.823 -0.022 0.000 0.986 202 V HN 0.954 nan 8.190 nan 0.000 0.462 203 G N 3.327 112.132 108.800 0.008 0.000 2.601 203 G HA2 0.383 4.348 3.960 0.009 0.000 0.291 203 G HA3 0.383 4.348 3.960 0.009 0.000 0.291 203 G C 0.108 175.021 174.900 0.021 0.000 1.456 203 G CA -0.188 44.923 45.100 0.018 0.000 0.804 203 G HN 0.718 nan 8.290 nan 0.000 0.499 204 M N -0.087 119.527 119.600 0.023 0.000 2.319 204 M HA 0.177 4.662 4.480 0.009 0.000 0.265 204 M C 0.539 176.857 176.300 0.030 0.000 1.068 204 M CA 1.422 56.735 55.300 0.022 0.000 1.118 204 M CB -0.538 32.073 32.600 0.019 0.000 1.395 204 M HN 0.566 nan 8.290 nan 0.000 0.435 205 N N -0.996 117.730 118.700 0.043 0.000 3.344 205 N HA 0.230 4.976 4.740 0.009 0.000 0.296 205 N C -0.624 174.945 175.510 0.099 0.000 1.571 205 N CA -0.410 52.674 53.050 0.058 0.000 0.844 205 N CB 0.180 38.693 38.487 0.042 0.000 1.718 205 N HN -0.195 nan 8.380 nan 0.000 0.589 206 D N -0.087 120.384 120.400 0.119 0.000 2.097 206 D HA -0.062 4.583 4.640 0.009 0.000 0.195 206 D C 1.404 177.768 176.300 0.106 0.000 0.989 206 D CA 1.753 55.866 54.000 0.189 0.000 0.827 206 D CB -0.387 40.481 40.800 0.114 0.000 0.966 206 D HN 0.491 nan 8.370 nan 0.000 0.456 207 S N -0.269 115.455 115.700 0.039 0.000 2.365 207 S HA -0.171 4.304 4.470 0.009 0.000 0.225 207 S C 2.069 176.694 174.600 0.041 0.000 1.039 207 S CA 1.714 59.923 58.200 0.014 0.000 1.033 207 S CB -0.519 62.684 63.200 0.005 0.000 0.887 207 S HN 0.353 nan 8.310 nan 0.000 0.447 208 T N 1.748 116.335 114.554 0.055 0.000 2.708 208 T HA -0.052 4.304 4.350 0.009 0.000 0.266 208 T C 1.928 176.672 174.700 0.073 0.000 1.037 208 T CA 1.330 63.462 62.100 0.054 0.000 1.146 208 T CB -0.446 68.448 68.868 0.043 0.000 0.865 208 T HN 0.219 nan 8.240 nan 0.000 0.435 209 V N 1.410 121.394 119.914 0.117 0.000 2.358 209 V HA -0.060 4.065 4.120 0.009 0.000 0.246 209 V C 2.509 178.718 176.094 0.192 0.000 1.047 209 V CA 1.232 63.625 62.300 0.155 0.000 1.035 209 V CB -0.713 31.230 31.823 0.201 0.000 0.658 209 V HN 0.410 nan 8.190 nan 0.000 0.452 210 L N 0.462 121.793 121.223 0.180 0.000 2.079 210 L HA -0.133 4.212 4.340 0.009 0.000 0.210 210 L C 2.629 179.552 176.870 0.089 0.000 1.081 210 L CA 1.773 56.666 54.840 0.089 0.000 0.752 210 L CB -1.081 40.937 42.059 -0.068 0.000 0.896 210 L HN 0.486 nan 8.230 nan 0.000 0.433 211 G N -0.493 108.362 108.800 0.091 0.000 2.446 211 G HA2 -0.227 3.738 3.960 0.009 0.000 0.217 211 G HA3 -0.227 3.738 3.960 0.009 0.000 0.217 211 G C 1.551 176.530 174.900 0.131 0.000 1.168 211 G CA 0.778 45.965 45.100 0.145 0.000 0.771 211 G HN 0.498 nan 8.290 nan 0.000 0.551 212 G N 0.341 109.168 108.800 0.046 0.000 2.421 212 G HA2 -0.159 3.806 3.960 0.009 0.000 0.216 212 G HA3 -0.159 3.806 3.960 0.009 0.000 0.216 212 G C 1.798 176.681 174.900 -0.029 0.000 1.171 212 G CA 1.263 46.336 45.100 -0.045 0.000 0.775 212 G HN 0.326 nan 8.290 nan 0.000 0.543 213 V N 1.033 120.982 119.914 0.059 0.000 2.343 213 V HA -0.152 3.973 4.120 0.009 0.000 0.247 213 V C 3.007 179.165 176.094 0.107 0.000 1.051 213 V CA 1.778 64.133 62.300 0.092 0.000 1.036 213 V CB -0.400 31.526 31.823 0.172 0.000 0.654 213 V HN 0.262 nan 8.190 nan 0.000 0.451 214 R N 0.343 120.932 120.500 0.148 0.000 2.096 214 R HA -0.053 4.293 4.340 0.009 0.000 0.235 214 R C 2.361 178.845 176.300 0.306 0.000 1.127 214 R CA 1.503 57.735 56.100 0.220 0.000 0.968 214 R CB -1.063 29.368 30.300 0.219 0.000 0.861 214 R HN 0.544 nan 8.270 nan 0.000 0.440 215 A N 1.117 124.043 122.820 0.176 0.000 1.898 215 A HA -0.160 4.165 4.320 0.009 0.000 0.216 215 A C 2.353 179.881 177.584 -0.093 0.000 1.181 215 A CA 2.122 54.056 52.037 -0.172 0.000 0.620 215 A CB -0.841 17.875 19.000 -0.473 0.000 0.819 215 A HN 0.507 nan 8.150 nan 0.000 0.442 216 T N -2.080 112.420 114.554 -0.089 0.000 2.821 216 T HA -0.135 4.220 4.350 0.009 0.000 0.267 216 T C 1.587 176.406 174.700 0.197 0.000 1.046 216 T CA 1.550 63.616 62.100 -0.057 0.000 1.139 216 T CB -0.394 68.321 68.868 -0.256 0.000 0.871 216 T HN 0.600 nan 8.240 nan 0.000 0.454 217 E N 1.100 121.398 120.200 0.163 0.000 2.077 217 E HA -0.004 4.351 4.350 0.009 0.000 0.193 217 E C 2.505 179.207 176.600 0.169 0.000 0.989 217 E CA 0.910 57.417 56.400 0.179 0.000 0.800 217 E CB -0.598 29.191 29.700 0.149 0.000 0.746 217 E HN 0.704 nan 8.360 nan 0.000 0.452 218 G N 0.537 109.441 108.800 0.173 0.000 2.443 218 G HA2 -0.218 3.747 3.960 0.009 0.000 0.219 218 G HA3 -0.218 3.747 3.960 0.009 0.000 0.219 218 G C 1.364 176.339 174.900 0.124 0.000 1.131 218 G CA 0.283 45.476 45.100 0.155 0.000 0.775 218 G HN 0.086 nan 8.290 nan 0.000 0.547 219 Q N 0.137 120.033 119.800 0.161 0.000 2.282 219 Q HA 0.178 4.523 4.340 0.009 0.000 0.205 219 Q C 1.617 177.695 176.000 0.130 0.000 0.915 219 Q CA 0.287 56.198 55.803 0.179 0.000 0.949 219 Q CB -0.111 28.817 28.738 0.315 0.000 1.035 219 Q HN 0.476 nan 8.270 nan 0.000 0.484 220 G N 1.069 109.943 108.800 0.123 0.000 2.258 220 G HA2 -0.300 3.665 3.960 0.009 0.000 0.274 220 G HA3 -0.300 3.665 3.960 0.009 0.000 0.274 220 G C -0.174 174.734 174.900 0.014 0.000 1.021 220 G CA -0.001 45.131 45.100 0.055 0.000 0.798 220 G HN 0.297 nan 8.290 nan 0.000 0.507 221 F N 0.457 120.443 119.950 0.059 0.000 2.459 221 F HA 0.556 5.089 4.527 0.009 0.000 0.346 221 F C 0.938 176.790 175.800 0.086 0.000 1.128 221 F CA 0.761 58.806 58.000 0.075 0.000 1.268 221 F CB 0.756 39.821 39.000 0.108 0.000 1.161 221 F HN 0.363 nan 8.300 nan 0.000 0.583 222 K N 1.331 121.893 120.400 0.270 0.000 2.098 222 K HA 0.712 5.037 4.320 0.009 0.000 0.258 222 K C 0.831 177.580 176.600 0.247 0.000 0.973 222 K CA -0.149 56.262 56.287 0.206 0.000 0.898 222 K CB 0.629 33.213 32.500 0.141 0.000 1.057 222 K HN 0.785 nan 8.250 nan 0.000 0.447 223 A N 0.936 123.879 122.820 0.205 0.000 1.940 223 A HA -0.031 4.294 4.320 0.009 0.000 0.221 223 A C 2.564 180.299 177.584 0.251 0.000 1.190 223 A CA 3.014 55.178 52.037 0.212 0.000 0.647 223 A CB -1.101 18.002 19.000 0.172 0.000 0.821 223 A HN 1.705 nan 8.150 nan 0.000 0.457 224 A N -0.562 122.405 122.820 0.245 0.000 1.978 224 A HA -0.188 4.138 4.320 0.009 0.000 0.220 224 A C 1.559 179.435 177.584 0.486 0.000 1.170 224 A CA 1.812 54.023 52.037 0.291 0.000 0.636 224 A CB -0.405 18.735 19.000 0.233 0.000 0.810 224 A HN 0.539 nan 8.150 nan 0.000 0.448 225 D N -0.877 119.792 120.400 0.449 0.000 2.349 225 D HA 0.175 4.820 4.640 0.009 0.000 0.214 225 D C -0.113 176.490 176.300 0.504 0.000 1.063 225 D CA 0.276 54.552 54.000 0.461 0.000 0.847 225 D CB 0.433 41.436 40.800 0.338 0.000 0.933 225 D HN 0.257 nan 8.370 nan 0.000 0.513 226 I N 1.564 122.465 120.570 0.551 0.000 2.466 226 I HA 0.373 4.548 4.170 0.009 0.000 0.289 226 I C -0.226 176.121 176.117 0.383 0.000 1.026 226 I CA -0.700 60.870 61.300 0.450 0.000 1.078 226 I CB 1.997 40.151 38.000 0.256 0.000 1.249 226 I HN -0.270 nan 8.210 nan 0.000 0.429 227 I N 4.865 125.637 120.570 0.336 0.000 2.410 227 I HA 0.596 4.771 4.170 0.009 0.000 0.286 227 I C 0.330 176.487 176.117 0.067 0.000 1.009 227 I CA -0.307 61.040 61.300 0.078 0.000 1.111 227 I CB 2.160 40.043 38.000 -0.194 0.000 1.262 227 I HN 0.667 nan 8.210 nan 0.000 0.443 228 G N 6.945 115.767 108.800 0.037 0.000 2.590 228 G HA2 0.792 4.757 3.960 0.009 0.000 0.310 228 G HA3 0.792 4.757 3.960 0.009 0.000 0.310 228 G C -0.999 173.782 174.900 -0.198 0.000 1.347 228 G CA -0.413 44.673 45.100 -0.023 0.000 0.963 228 G HN 0.471 nan 8.290 nan 0.000 0.494 229 I N 2.309 122.770 120.570 -0.181 0.000 2.382 229 I HA 0.394 4.569 4.170 0.009 0.000 0.286 229 I C 1.032 177.020 176.117 -0.215 0.000 1.002 229 I CA -0.691 60.441 61.300 -0.281 0.000 1.135 229 I CB 1.973 39.904 38.000 -0.116 0.000 1.288 229 I HN 0.559 nan 8.210 nan 0.000 0.448 230 G N 6.538 115.156 108.800 -0.304 0.000 2.599 230 G HA2 0.615 4.581 3.960 0.009 0.000 0.264 230 G HA3 0.615 4.581 3.960 0.009 0.000 0.264 230 G C -0.457 174.456 174.900 0.021 0.000 1.200 230 G CA -0.368 44.750 45.100 0.029 0.000 0.896 230 G HN 0.511 nan 8.290 nan 0.000 0.536 231 I N 0.038 120.645 120.570 0.061 0.000 2.436 231 I HA 0.272 4.447 4.170 0.009 0.000 0.289 231 I C 0.384 176.532 176.117 0.050 0.000 1.010 231 I CA -0.380 60.943 61.300 0.038 0.000 1.098 231 I CB 1.877 39.891 38.000 0.024 0.000 1.266 231 I HN 0.901 nan 8.210 nan 0.000 0.434 232 N N 3.363 122.087 118.700 0.041 0.000 2.980 232 N HA -0.167 4.578 4.740 0.009 0.000 0.213 232 N C 1.015 176.552 175.510 0.046 0.000 0.892 232 N CA 0.564 53.636 53.050 0.037 0.000 1.025 232 N CB -0.651 37.855 38.487 0.031 0.000 1.030 232 N HN 1.079 nan 8.380 nan 0.000 0.585 233 G N 0.307 109.150 108.800 0.072 0.000 2.225 233 G HA2 -0.332 3.634 3.960 0.009 0.000 0.267 233 G HA3 -0.332 3.634 3.960 0.009 0.000 0.267 233 G C 0.784 175.708 174.900 0.040 0.000 1.024 233 G CA 0.729 45.876 45.100 0.078 0.000 0.784 233 G HN 0.523 nan 8.290 nan 0.000 0.507 234 V N -0.391 119.539 119.914 0.027 0.000 2.343 234 V HA -0.067 4.059 4.120 0.009 0.000 0.247 234 V C 1.918 177.991 176.094 -0.036 0.000 1.051 234 V CA 2.833 65.132 62.300 -0.002 0.000 1.036 234 V CB -0.032 31.789 31.823 -0.003 0.000 0.654 234 V HN 0.428 nan 8.190 nan 0.000 0.451 235 D N -1.164 119.195 120.400 -0.069 0.000 2.402 235 D HA 0.342 4.988 4.640 0.009 0.000 0.216 235 D C 1.607 177.757 176.300 -0.250 0.000 1.128 235 D CA 0.779 54.683 54.000 -0.160 0.000 0.833 235 D CB 0.731 41.406 40.800 -0.209 0.000 0.971 235 D HN 0.476 nan 8.370 nan 0.000 0.503 236 A N 0.174 122.917 122.820 -0.129 0.000 1.872 236 A HA -0.093 4.232 4.320 0.009 0.000 0.214 236 A C 2.291 179.752 177.584 -0.206 0.000 1.187 236 A CA 0.916 52.903 52.037 -0.083 0.000 0.614 236 A CB -0.531 18.533 19.000 0.107 0.000 0.826 236 A HN 0.129 nan 8.150 nan 0.000 0.442 237 V N 1.190 121.000 119.914 -0.173 0.000 2.287 237 V HA -0.287 3.839 4.120 0.009 0.000 0.248 237 V C 3.064 179.005 176.094 -0.255 0.000 1.053 237 V CA 2.549 64.708 62.300 -0.235 0.000 1.027 237 V CB -1.122 30.691 31.823 -0.016 0.000 0.646 237 V HN 0.830 nan 8.190 nan 0.000 0.447 238 S N 0.217 115.811 115.700 -0.176 0.000 2.383 238 S HA -0.301 4.175 4.470 0.009 0.000 0.229 238 S C 1.911 176.396 174.600 -0.192 0.000 1.030 238 S CA 2.038 60.147 58.200 -0.152 0.000 1.002 238 S CB -0.379 62.742 63.200 -0.131 0.000 0.829 238 S HN 0.660 nan 8.310 nan 0.000 0.467 239 E N 1.333 121.368 120.200 -0.276 0.000 2.086 239 E HA 0.138 4.494 4.350 0.009 0.000 0.190 239 E C 1.939 178.426 176.600 -0.188 0.000 0.975 239 E CA 0.919 57.157 56.400 -0.270 0.000 0.813 239 E CB -0.458 28.929 29.700 -0.522 0.000 0.768 239 E HN 0.626 nan 8.360 nan 0.000 0.457 240 L N 0.209 121.261 121.223 -0.285 0.000 2.291 240 L HA -0.005 4.340 4.340 0.009 0.000 0.214 240 L C 2.099 178.755 176.870 -0.358 0.000 1.120 240 L CA 0.729 55.348 54.840 -0.369 0.000 0.799 240 L CB -0.137 41.515 42.059 -0.678 0.000 0.925 240 L HN 0.055 nan 8.230 nan 0.000 0.446 241 S N -0.748 114.763 115.700 -0.314 0.000 2.555 241 S HA -0.008 4.467 4.470 0.009 0.000 0.230 241 S C 0.857 175.472 174.600 0.024 0.000 0.978 241 S CA 0.400 58.593 58.200 -0.012 0.000 0.934 241 S CB -0.109 63.110 63.200 0.032 0.000 0.766 241 S HN 0.318 nan 8.310 nan 0.000 0.533 242 K N 0.687 121.077 120.400 -0.017 0.000 2.286 242 K HA 0.236 4.561 4.320 0.009 0.000 0.256 242 K C 1.445 178.067 176.600 0.037 0.000 0.999 242 K CA 0.163 56.454 56.287 0.007 0.000 0.908 242 K CB 0.166 32.664 32.500 -0.004 0.000 0.981 242 K HN 0.121 nan 8.250 nan 0.000 0.500 243 A N 1.630 124.471 122.820 0.036 0.000 1.855 243 A HA -0.110 4.216 4.320 0.009 0.000 0.215 243 A C 0.624 178.239 177.584 0.051 0.000 1.191 243 A CA 1.276 53.340 52.037 0.044 0.000 0.613 243 A CB -0.031 18.990 19.000 0.036 0.000 0.829 243 A HN 0.588 nan 8.150 nan 0.000 0.442 244 Q N -0.809 119.021 119.800 0.050 0.000 2.214 244 Q HA 0.601 4.946 4.340 0.009 0.000 0.251 244 Q C -0.222 175.821 176.000 0.071 0.000 0.936 244 Q CA -0.077 55.763 55.803 0.061 0.000 0.894 244 Q CB 1.398 30.172 28.738 0.060 0.000 1.252 244 Q HN 0.397 nan 8.270 nan 0.000 0.448 245 A N 1.471 124.344 122.820 0.087 0.000 2.425 245 A HA 0.474 4.799 4.320 0.009 0.000 0.249 245 A C 0.433 178.091 177.584 0.122 0.000 1.084 245 A CA 0.037 52.139 52.037 0.108 0.000 0.781 245 A CB 0.111 19.185 19.000 0.123 0.000 1.019 245 A HN 0.769 nan 8.150 nan 0.000 0.490 246 T N -1.234 113.407 114.554 0.145 0.000 2.841 246 T HA 0.581 4.936 4.350 0.009 0.000 0.276 246 T C 1.243 176.066 174.700 0.204 0.000 1.003 246 T CA 0.033 62.230 62.100 0.163 0.000 0.995 246 T CB 1.108 70.066 68.868 0.150 0.000 1.260 246 T HN 0.974 nan 8.240 nan 0.000 0.581 247 G N -0.504 108.422 108.800 0.210 0.000 2.535 247 G HA2 0.006 3.971 3.960 0.009 0.000 0.218 247 G HA3 0.006 3.971 3.960 0.009 0.000 0.218 247 G C 0.188 175.226 174.900 0.230 0.000 1.122 247 G CA -0.139 45.092 45.100 0.218 0.000 0.769 247 G HN 0.661 nan 8.290 nan 0.000 0.549 248 F N 1.603 121.611 119.950 0.096 0.000 2.494 248 F HA 0.375 4.907 4.527 0.009 0.000 0.351 248 F C 1.215 177.071 175.800 0.094 0.000 1.205 248 F CA -1.426 56.617 58.000 0.072 0.000 1.125 248 F CB 0.472 39.484 39.000 0.019 0.000 1.268 248 F HN 0.125 nan 8.300 nan 0.000 0.593 249 Y N 4.922 125.070 120.300 -0.254 0.000 2.337 249 Y HA 0.350 4.907 4.550 0.011 0.000 0.293 249 Y C 0.944 176.706 175.900 -0.230 0.000 1.123 249 Y CA 0.810 58.808 58.100 -0.171 0.000 1.201 249 Y CB -0.102 38.262 38.460 -0.159 0.000 1.011 249 Y HN 0.529 nan 8.280 nan 0.000 0.545 250 G N -1.292 107.130 108.800 -0.630 0.000 2.321 250 G HA2 0.384 4.349 3.960 0.009 0.000 0.296 250 G HA3 0.384 4.349 3.960 0.009 0.000 0.296 250 G C -1.744 172.806 174.900 -0.583 0.000 1.287 250 G CA -0.277 44.495 45.100 -0.546 0.000 0.846 250 G HN 0.187 nan 8.290 nan 0.000 0.508 251 S N -1.340 114.223 115.700 -0.228 0.000 2.546 251 S HA 0.691 5.166 4.470 0.009 0.000 0.274 251 S C -1.063 173.511 174.600 -0.044 0.000 1.121 251 S CA -0.615 57.531 58.200 -0.091 0.000 0.887 251 S CB 1.301 64.571 63.200 0.117 0.000 1.094 251 S HN 0.673 nan 8.310 nan 0.000 0.474 252 L N 3.762 124.971 121.223 -0.024 0.000 2.260 252 L HA 0.493 4.838 4.340 0.009 0.000 0.289 252 L C -1.114 175.760 176.870 0.007 0.000 1.057 252 L CA -0.635 54.198 54.840 -0.012 0.000 0.811 252 L CB 0.913 42.964 42.059 -0.013 0.000 1.184 252 L HN 0.461 nan 8.230 nan 0.000 0.429 253 L N 6.853 128.081 121.223 0.007 0.000 2.276 253 L HA 0.467 4.813 4.340 0.009 0.000 0.286 253 L C -2.149 174.725 176.870 0.006 0.000 1.024 253 L CA -1.502 53.346 54.840 0.014 0.000 0.826 253 L CB 1.247 43.319 42.059 0.021 0.000 1.211 253 L HN 0.289 nan 8.230 nan 0.000 0.422 254 P HA 0.197 nan 4.420 nan 0.000 0.268 254 P C -0.894 176.406 177.300 0.001 0.000 1.204 254 P CA -0.214 62.887 63.100 0.002 0.000 0.768 254 P CB 0.745 32.449 31.700 0.006 0.000 0.842 255 S N 3.163 118.857 115.700 -0.009 0.000 2.664 255 S HA 0.715 5.191 4.470 0.009 0.000 0.304 255 S C -2.678 171.912 174.600 -0.017 0.000 1.099 255 S CA -2.002 56.190 58.200 -0.014 0.000 1.003 255 S CB 0.395 63.579 63.200 -0.027 0.000 1.092 255 S HN 0.189 nan 8.310 nan 0.000 0.525 256 P HA 0.180 nan 4.420 nan 0.000 0.269 256 P C -0.838 176.416 177.300 -0.076 0.000 1.209 256 P CA -0.112 62.983 63.100 -0.009 0.000 0.776 256 P CB 0.231 31.952 31.700 0.035 0.000 0.876 257 D N 2.133 122.499 120.400 -0.057 0.000 2.346 257 D HA 0.053 4.698 4.640 0.009 0.000 0.260 257 D C 0.554 176.707 176.300 -0.246 0.000 1.252 257 D CA -0.024 53.933 54.000 -0.071 0.000 0.895 257 D CB 0.302 41.116 40.800 0.024 0.000 1.097 257 D HN 0.108 nan 8.370 nan 0.000 0.489 258 V N 2.793 122.547 119.914 -0.267 0.000 3.253 258 V HA 0.145 4.271 4.120 0.009 0.000 0.320 258 V C 1.631 177.655 176.094 -0.117 0.000 1.442 258 V CA -0.121 61.867 62.300 -0.520 0.000 1.097 258 V CB -0.377 31.125 31.823 -0.535 0.000 1.008 258 V HN 0.654 nan 8.190 nan 0.000 0.463 259 H N 1.218 120.222 119.070 -0.110 0.000 2.518 259 H HA 0.077 4.639 4.556 0.009 0.000 0.289 259 H C 1.820 177.222 175.328 0.124 0.000 1.051 259 H CA 1.542 57.595 56.048 0.008 0.000 1.280 259 H CB -0.697 29.063 29.762 -0.002 0.000 1.380 259 H HN 0.437 nan 8.280 nan 0.000 0.566 260 G N 0.328 109.043 108.800 -0.142 0.000 2.418 260 G HA2 -0.331 3.634 3.960 0.009 0.000 0.217 260 G HA3 -0.331 3.634 3.960 0.009 0.000 0.217 260 G C 1.650 176.647 174.900 0.162 0.000 1.158 260 G CA 0.757 45.864 45.100 0.011 0.000 0.771 260 G HN 0.502 nan 8.290 nan 0.000 0.545 261 Y N 1.248 121.582 120.300 0.058 0.000 2.163 261 Y HA -0.039 4.516 4.550 0.009 0.000 0.288 261 Y C 2.812 178.794 175.900 0.138 0.000 1.136 261 Y CA 2.162 60.340 58.100 0.130 0.000 1.147 261 Y CB -0.140 38.376 38.460 0.093 0.000 0.987 261 Y HN 0.205 nan 8.280 nan 0.000 0.509 262 K N -0.009 120.580 120.400 0.316 0.000 2.001 262 K HA -0.172 4.153 4.320 0.009 0.000 0.208 262 K C 2.363 179.058 176.600 0.157 0.000 1.048 262 K CA 1.872 58.300 56.287 0.236 0.000 0.932 262 K CB -0.429 32.167 32.500 0.160 0.000 0.715 262 K HN 0.421 nan 8.250 nan 0.000 0.437 263 S N -0.150 115.641 115.700 0.152 0.000 2.383 263 S HA -0.157 4.318 4.470 0.009 0.000 0.229 263 S C 2.103 176.799 174.600 0.160 0.000 1.030 263 S CA 1.756 60.031 58.200 0.125 0.000 1.002 263 S CB -0.509 62.755 63.200 0.107 0.000 0.829 263 S HN 0.273 nan 8.310 nan 0.000 0.467 264 S N 1.495 117.344 115.700 0.249 0.000 2.368 264 S HA -0.067 4.408 4.470 0.009 0.000 0.224 264 S C 1.953 176.644 174.600 0.152 0.000 1.029 264 S CA 1.207 59.560 58.200 0.256 0.000 0.988 264 S CB -0.404 63.007 63.200 0.352 0.000 0.838 264 S HN 0.768 nan 8.310 nan 0.000 0.462 265 E N 0.964 121.236 120.200 0.119 0.000 2.072 265 E HA -0.114 4.241 4.350 0.009 0.000 0.191 265 E C 2.014 178.715 176.600 0.168 0.000 0.985 265 E CA 0.878 57.372 56.400 0.157 0.000 0.801 265 E CB -0.149 29.638 29.700 0.144 0.000 0.750 265 E HN 0.457 nan 8.360 nan 0.000 0.452 266 M N 0.259 119.928 119.600 0.115 0.000 2.106 266 M HA -0.199 4.286 4.480 0.009 0.000 0.259 266 M C 2.445 178.806 176.300 0.102 0.000 1.068 266 M CA 1.138 56.481 55.300 0.072 0.000 1.100 266 M CB -0.271 32.340 32.600 0.017 0.000 1.351 266 M HN 0.230 nan 8.290 nan 0.000 0.404 267 L N -0.574 120.710 121.223 0.102 0.000 2.027 267 L HA -0.195 4.150 4.340 0.009 0.000 0.206 267 L C 2.364 179.247 176.870 0.022 0.000 1.074 267 L CA 1.812 56.712 54.840 0.101 0.000 0.745 267 L CB -0.968 41.103 42.059 0.019 0.000 0.898 267 L HN 0.239 nan 8.230 nan 0.000 0.433 268 Y N 0.810 120.992 120.300 -0.197 0.000 2.069 268 Y HA -0.363 4.192 4.550 0.009 0.000 0.278 268 Y C 2.446 178.328 175.900 -0.030 0.000 1.175 268 Y CA 2.386 60.347 58.100 -0.231 0.000 1.134 268 Y CB -0.494 37.826 38.460 -0.233 0.000 0.965 268 Y HN 0.379 nan 8.280 nan 0.000 0.498 269 N N -0.738 117.956 118.700 -0.009 0.000 2.166 269 N HA -0.219 4.526 4.740 0.009 0.000 0.186 269 N C 1.592 177.100 175.510 -0.003 0.000 1.019 269 N CA 1.396 54.414 53.050 -0.053 0.000 0.856 269 N CB -1.041 37.479 38.487 0.056 0.000 0.993 269 N HN 0.533 nan 8.380 nan 0.000 0.426 270 W N 2.090 123.300 121.300 -0.150 0.000 2.333 270 W HA -0.081 4.584 4.660 0.010 0.000 0.316 270 W C 2.123 178.544 176.519 -0.164 0.000 1.215 270 W CA 0.771 58.034 57.345 -0.136 0.000 1.278 270 W CB -0.768 28.622 29.460 -0.117 0.000 1.154 270 W HN -0.199 nan 8.180 nan 0.000 0.486 271 V N 0.786 120.663 119.914 -0.061 0.000 2.323 271 V HA -0.195 3.930 4.120 0.009 0.000 0.244 271 V C 2.388 178.354 176.094 -0.214 0.000 1.041 271 V CA 2.358 64.531 62.300 -0.211 0.000 1.025 271 V CB -1.576 30.117 31.823 -0.218 0.000 0.656 271 V HN 0.203 nan 8.190 nan 0.000 0.451 272 A N -1.018 121.591 122.820 -0.353 0.000 2.072 272 A HA 0.014 4.339 4.320 0.009 0.000 0.216 272 A C 1.996 179.434 177.584 -0.243 0.000 1.156 272 A CA 1.022 52.831 52.037 -0.379 0.000 0.701 272 A CB -0.030 18.495 19.000 -0.790 0.000 0.816 272 A HN 0.533 nan 8.150 nan 0.000 0.458 273 K N -1.458 118.826 120.400 -0.193 0.000 2.517 273 K HA 0.167 4.492 4.320 0.009 0.000 0.210 273 K C -0.682 175.906 176.600 -0.019 0.000 1.166 273 K CA 0.245 56.476 56.287 -0.093 0.000 1.030 273 K CB 0.749 33.194 32.500 -0.090 0.000 0.974 273 K HN 0.230 nan 8.250 nan 0.000 0.585 274 D N 1.024 121.435 120.400 0.019 0.000 2.751 274 D HA -0.139 4.506 4.640 0.009 0.000 0.233 274 D C -1.096 175.273 176.300 0.114 0.000 1.149 274 D CA 0.549 54.613 54.000 0.107 0.000 0.682 274 D CB -0.546 40.290 40.800 0.060 0.000 1.068 274 D HN -0.075 nan 8.370 nan 0.000 0.429 275 V N 1.349 121.316 119.914 0.089 0.000 2.320 275 V HA 0.103 4.228 4.120 0.009 0.000 0.265 275 V C 0.779 176.784 176.094 -0.148 0.000 1.048 275 V CA -0.537 61.760 62.300 -0.005 0.000 0.865 275 V CB 1.272 33.082 31.823 -0.021 0.000 1.043 275 V HN 0.094 nan 8.190 nan 0.000 0.474 276 E N 6.808 126.861 120.200 -0.245 0.000 2.480 276 E HA 0.094 4.449 4.350 0.009 0.000 0.258 276 E C -2.061 174.176 176.600 -0.604 0.000 0.984 276 E CA -0.928 55.082 56.400 -0.649 0.000 0.930 276 E CB 0.754 30.254 29.700 -0.335 0.000 0.936 276 E HN 0.467 nan 8.360 nan 0.000 0.466 277 P HA 0.216 nan 4.420 nan 0.000 0.276 277 P C -2.475 174.598 177.300 -0.377 0.000 1.261 277 P CA -1.394 61.401 63.100 -0.509 0.000 0.800 277 P CB -0.405 30.977 31.700 -0.531 0.000 1.066 278 P HA 0.147 nan 4.420 nan 0.000 0.274 278 P C 0.693 177.900 177.300 -0.155 0.000 1.231 278 P CA -0.202 62.798 63.100 -0.167 0.000 0.790 278 P CB 0.640 32.270 31.700 -0.116 0.000 0.951 279 K N 0.741 121.086 120.400 -0.092 0.000 2.097 279 K HA -0.038 4.287 4.320 0.009 0.000 0.206 279 K C 0.572 177.210 176.600 0.063 0.000 1.049 279 K CA 1.398 57.660 56.287 -0.041 0.000 0.933 279 K CB -0.370 32.122 32.500 -0.014 0.000 0.717 279 K HN 0.530 nan 8.250 nan 0.000 0.442 280 F N 0.323 120.218 119.950 -0.092 0.000 2.561 280 F HA 0.274 4.806 4.527 0.009 0.000 0.313 280 F C -1.229 174.536 175.800 -0.059 0.000 1.126 280 F CA -0.604 57.353 58.000 -0.072 0.000 0.918 280 F CB 2.119 41.084 39.000 -0.057 0.000 1.199 280 F HN -0.301 nan 8.300 nan 0.000 0.444 281 T N 4.992 119.009 114.554 -0.895 0.000 2.937 281 T HA 0.238 4.593 4.350 0.009 0.000 0.297 281 T C -1.182 172.941 174.700 -0.963 0.000 0.991 281 T CA -0.628 61.056 62.100 -0.693 0.000 0.990 281 T CB 1.485 70.156 68.868 -0.327 0.000 0.991 281 T HN 0.607 nan 8.240 nan 0.000 0.440 282 E N 2.852 122.615 120.200 -0.728 0.000 2.134 282 E HA 0.472 4.828 4.350 0.009 0.000 0.278 282 E C -0.731 175.743 176.600 -0.210 0.000 0.959 282 E CA -0.553 55.603 56.400 -0.408 0.000 0.783 282 E CB 1.033 30.650 29.700 -0.139 0.000 1.095 282 E HN 0.330 nan 8.360 nan 0.000 0.399 283 V N 3.784 123.593 119.914 -0.174 0.000 2.509 283 V HA 0.140 4.265 4.120 0.009 0.000 0.284 283 V C 0.444 176.479 176.094 -0.099 0.000 1.047 283 V CA -0.466 61.765 62.300 -0.116 0.000 0.952 283 V CB 1.607 33.380 31.823 -0.083 0.000 0.988 283 V HN 0.712 nan 8.190 nan 0.000 0.469 284 T N 4.250 118.761 114.554 -0.072 0.000 2.884 284 T HA 0.152 4.507 4.350 0.009 0.000 0.298 284 T C 0.715 175.380 174.700 -0.058 0.000 0.998 284 T CA -0.095 61.971 62.100 -0.056 0.000 1.124 284 T CB 0.631 69.474 68.868 -0.041 0.000 0.931 284 T HN 0.960 nan 8.240 nan 0.000 0.531 285 D N 1.198 121.567 120.400 -0.052 0.000 2.473 285 D HA 0.072 4.717 4.640 0.009 0.000 0.230 285 D C 0.164 176.446 176.300 -0.030 0.000 1.097 285 D CA 0.145 54.116 54.000 -0.047 0.000 0.861 285 D CB 0.267 41.035 40.800 -0.053 0.000 1.114 285 D HN 0.328 nan 8.370 nan 0.000 0.500 286 V N 1.593 121.492 119.914 -0.025 0.000 2.487 286 V HA 0.437 4.562 4.120 0.009 0.000 0.298 286 V C -0.420 175.665 176.094 -0.014 0.000 1.028 286 V CA -1.085 61.205 62.300 -0.016 0.000 0.860 286 V CB 2.306 34.121 31.823 -0.013 0.000 0.991 286 V HN 0.036 nan 8.190 nan 0.000 0.427 287 V N 6.291 126.199 119.914 -0.010 0.000 2.547 287 V HA 0.625 4.751 4.120 0.009 0.000 0.299 287 V C -0.669 175.419 176.094 -0.009 0.000 1.040 287 V CA -0.742 61.552 62.300 -0.009 0.000 0.913 287 V CB 1.868 33.688 31.823 -0.006 0.000 0.992 287 V HN 0.763 nan 8.190 nan 0.000 0.449 288 L N 8.199 129.414 121.223 -0.014 0.000 2.255 288 L HA 0.571 4.916 4.340 0.009 0.000 0.289 288 L C -0.185 176.662 176.870 -0.040 0.000 1.046 288 L CA 0.067 54.889 54.840 -0.030 0.000 0.816 288 L CB 0.774 42.818 42.059 -0.025 0.000 1.197 288 L HN 0.646 nan 8.230 nan 0.000 0.427 289 I N 2.711 123.259 120.570 -0.037 0.000 2.396 289 I HA 0.768 4.943 4.170 0.009 0.000 0.292 289 I C 0.149 176.208 176.117 -0.098 0.000 0.999 289 I CA -0.064 61.229 61.300 -0.011 0.000 1.310 289 I CB 1.502 39.545 38.000 0.072 0.000 1.404 289 I HN 0.721 nan 8.210 nan 0.000 0.496 290 T N 1.733 116.233 114.554 -0.089 0.000 2.693 290 T HA 0.469 4.824 4.350 0.009 0.000 0.278 290 T C 0.885 175.588 174.700 0.006 0.000 0.994 290 T CA -0.904 61.060 62.100 -0.226 0.000 1.033 290 T CB 1.530 70.150 68.868 -0.414 0.000 1.342 290 T HN 0.668 nan 8.240 nan 0.000 0.538 291 R N 0.187 120.676 120.500 -0.018 0.000 2.127 291 R HA -0.067 4.279 4.340 0.009 0.000 0.238 291 R C 1.524 177.947 176.300 0.205 0.000 1.134 291 R CA 1.675 57.872 56.100 0.161 0.000 0.975 291 R CB -0.363 29.997 30.300 0.099 0.000 0.865 291 R HN 0.598 nan 8.270 nan 0.000 0.447 292 D N 0.149 120.601 120.400 0.085 0.000 2.178 292 D HA -0.107 4.539 4.640 0.009 0.000 0.202 292 D C 1.076 177.388 176.300 0.020 0.000 0.974 292 D CA 1.150 55.179 54.000 0.048 0.000 0.841 292 D CB -0.023 40.792 40.800 0.024 0.000 0.953 292 D HN 0.373 nan 8.370 nan 0.000 0.478 293 N N -0.297 118.428 118.700 0.041 0.000 2.118 293 N HA -0.057 4.689 4.740 0.009 0.000 0.226 293 N C 1.284 176.790 175.510 -0.006 0.000 1.305 293 N CA -0.243 52.803 53.050 -0.007 0.000 0.890 293 N CB -0.912 37.575 38.487 -0.001 0.000 1.118 293 N HN 0.219 nan 8.380 nan 0.000 0.511 294 F N 0.597 120.529 119.950 -0.030 0.000 2.293 294 F HA 0.372 4.904 4.527 0.008 0.000 0.300 294 F C 0.645 176.437 175.800 -0.012 0.000 1.086 294 F CA 0.979 58.967 58.000 -0.020 0.000 1.375 294 F CB -0.436 38.556 39.000 -0.013 0.000 1.045 294 F HN 0.316 nan 8.300 nan 0.000 0.516 295 K N 0.000 119.834 120.400 -0.943 0.000 2.780 295 K HA 0.000 4.325 4.320 0.009 0.000 0.191 295 K CA 0.000 nan 56.287 nan 0.000 0.838 295 K CB 0.000 nan 32.500 nan 0.000 1.064 295 K HN 0.000 nan 8.250 nan 0.000 0.543