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 2nty_1_A DATA FIRST_RESID 10 DATA SEQUENCE DMEMMKDRFA KLLLGEDMSG GGKGVSSALA LSNAITNLAA SIFGEQTKLQ DATA SEQUENCE PMPQDRQARW KKEIDWLLSV TDHIVEFVPS QQTSKDGVCT EIMVTRQRGD DATA SEQUENCE LLMNIPALRK LDAMLIDTLD NFRGHNEFWY VSRDSEEGQQ AXXXRTNDKW DATA SEQUENCE WLPPVKVPPG GLSEPSRRML YFQKDSVTQV QKAAMAINAQ VLSEMEIPES DATA SEQUENCE YIDSLPKNGR ASLGDSIYKS ITEEWFDPEQ FLAMLDMSTE HKVLDLKNRI DATA SEQUENCE EASVVIWKRX XXXXXXXXXX XXXXXXXXRE LFEERAETIL VLLKQKFPGL DATA SEQUENCE PQSSLDISKI QFNKDVGQAV LESYSRILES LAYTVMSRIE DVLYTDTLAL DATA SEQUENCE KQTL 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.349 176.300 0.082 0.000 2.045 10 D CA 0.000 54.075 54.000 0.124 0.000 0.868 10 D CB 0.000 40.895 40.800 0.158 0.000 0.688 11 M N 1.433 121.059 119.600 0.044 0.000 2.065 11 M HA 0.035 4.515 4.480 -0.000 0.000 0.259 11 M C 2.364 178.638 176.300 -0.043 0.000 1.071 11 M CA 3.693 58.984 55.300 -0.015 0.000 1.109 11 M CB -2.159 30.439 32.600 -0.004 0.000 1.313 11 M HN 0.280 nan 8.290 nan 0.000 0.408 12 E N -0.231 119.959 120.200 -0.016 0.000 2.197 12 E HA -0.290 4.060 4.350 -0.000 0.000 0.205 12 E C 1.912 178.488 176.600 -0.040 0.000 1.029 12 E CA 2.608 58.995 56.400 -0.022 0.000 0.828 12 E CB -0.948 28.749 29.700 -0.004 0.000 0.737 12 E HN 0.882 nan 8.360 nan 0.000 0.464 13 M N -1.619 117.963 119.600 -0.031 0.000 2.476 13 M HA 0.223 4.703 4.480 -0.000 0.000 0.262 13 M C 2.455 178.632 176.300 -0.205 0.000 1.111 13 M CA 1.041 56.321 55.300 -0.033 0.000 1.127 13 M CB 0.083 32.733 32.600 0.083 0.000 1.376 13 M HN 0.489 nan 8.290 nan 0.000 0.465 14 M N 1.039 120.392 119.600 -0.413 0.000 2.132 14 M HA -0.169 4.311 4.480 -0.000 0.000 0.263 14 M C 2.329 178.377 176.300 -0.421 0.000 1.065 14 M CA 2.240 57.012 55.300 -0.880 0.000 1.122 14 M CB -0.231 31.839 32.600 -0.883 0.000 1.365 14 M HN 0.227 nan 8.290 nan 0.000 0.411 15 K N 0.646 120.922 120.400 -0.207 0.000 1.991 15 K HA -0.185 4.135 4.320 -0.000 0.000 0.212 15 K C 1.611 178.162 176.600 -0.082 0.000 1.049 15 K CA 2.800 59.033 56.287 -0.091 0.000 0.932 15 K CB -2.416 30.046 32.500 -0.064 0.000 0.717 15 K HN 0.694 nan 8.250 nan 0.000 0.441 16 D N 0.829 121.175 120.400 -0.091 0.000 2.157 16 D HA -0.309 4.331 4.640 -0.000 0.000 0.191 16 D C 2.188 178.429 176.300 -0.098 0.000 1.004 16 D CA 2.769 56.726 54.000 -0.073 0.000 0.854 16 D CB -0.501 40.267 40.800 -0.054 0.000 0.936 16 D HN 0.604 nan 8.370 nan 0.000 0.446 17 R N -0.506 119.882 120.500 -0.186 0.000 2.082 17 R HA -0.016 4.324 4.340 -0.000 0.000 0.234 17 R C 2.041 178.210 176.300 -0.219 0.000 1.136 17 R CA 1.945 57.899 56.100 -0.243 0.000 0.935 17 R CB -1.180 28.882 30.300 -0.396 0.000 0.842 17 R HN 0.419 nan 8.270 nan 0.000 0.430 18 F N 0.745 120.589 119.950 -0.176 0.000 2.171 18 F HA 0.067 4.593 4.527 -0.000 0.000 0.300 18 F C 2.424 178.161 175.800 -0.105 0.000 1.090 18 F CA 1.242 59.155 58.000 -0.145 0.000 1.293 18 F CB -0.990 37.898 39.000 -0.187 0.000 1.013 18 F HN 0.279 nan 8.300 nan 0.000 0.486 19 A N 0.363 123.235 122.820 0.088 0.000 1.883 19 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 19 A C 2.338 179.932 177.584 0.016 0.000 1.186 19 A CA 2.612 54.667 52.037 0.031 0.000 0.624 19 A CB -1.297 17.703 19.000 0.001 0.000 0.822 19 A HN 0.307 nan 8.150 nan 0.000 0.444 20 K N -0.907 119.491 120.400 -0.003 0.000 2.442 20 K HA 0.142 4.462 4.320 -0.000 0.000 0.198 20 K C 1.615 178.216 176.600 0.002 0.000 1.044 20 K CA 1.538 57.820 56.287 -0.008 0.000 0.948 20 K CB -0.712 31.776 32.500 -0.021 0.000 0.762 20 K HN 0.314 nan 8.250 nan 0.000 0.472 21 L N 0.059 121.295 121.223 0.022 0.000 2.270 21 L HA 0.225 4.564 4.340 -0.000 0.000 0.210 21 L C 2.170 179.059 176.870 0.033 0.000 1.104 21 L CA 0.903 55.763 54.840 0.035 0.000 0.804 21 L CB -0.243 41.862 42.059 0.077 0.000 0.937 21 L HN 0.323 nan 8.230 nan 0.000 0.450 22 L N -1.832 119.409 121.223 0.030 0.000 2.478 22 L HA -0.089 4.251 4.340 -0.000 0.000 0.223 22 L C 2.038 178.909 176.870 0.003 0.000 1.140 22 L CA 0.411 55.257 54.840 0.011 0.000 0.842 22 L CB -0.215 41.844 42.059 -0.000 0.000 0.953 22 L HN 0.229 nan 8.230 nan 0.000 0.452 23 L N -0.326 120.899 121.223 0.003 0.000 2.116 23 L HA 0.190 4.530 4.340 -0.000 0.000 0.200 23 L C 1.197 178.066 176.870 -0.001 0.000 1.084 23 L CA 0.766 55.605 54.840 -0.001 0.000 0.766 23 L CB -0.631 41.426 42.059 -0.004 0.000 0.930 23 L HN 0.336 nan 8.230 nan 0.000 0.453 24 G N 1.487 110.286 108.800 -0.001 0.000 2.545 24 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.279 24 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.279 24 G C 0.021 174.918 174.900 -0.005 0.000 1.131 24 G CA 0.079 45.178 45.100 -0.001 0.000 1.100 24 G HN 0.586 nan 8.290 nan 0.000 0.525 25 E N 0.099 120.294 120.200 -0.008 0.000 3.157 25 E HA 0.192 4.542 4.350 -0.000 0.000 0.203 25 E C -0.531 176.065 176.600 -0.008 0.000 0.982 25 E CA -0.627 55.768 56.400 -0.008 0.000 1.217 25 E CB 1.068 30.761 29.700 -0.011 0.000 1.123 25 E HN 0.375 nan 8.360 nan 0.000 0.457 26 D N 1.249 121.645 120.400 -0.006 0.000 2.396 26 D HA 0.108 4.748 4.640 -0.000 0.000 0.225 26 D C 0.506 176.803 176.300 -0.006 0.000 1.121 26 D CA -0.649 53.347 54.000 -0.006 0.000 0.853 26 D CB 1.197 41.994 40.800 -0.004 0.000 1.043 26 D HN -0.120 nan 8.370 nan 0.000 0.500 27 M N 2.162 121.758 119.600 -0.006 0.000 2.659 27 M HA 0.081 4.561 4.480 -0.000 0.000 0.243 27 M C 1.074 177.371 176.300 -0.006 0.000 1.111 27 M CA 0.427 55.723 55.300 -0.007 0.000 1.070 27 M CB -0.300 32.296 32.600 -0.007 0.000 1.525 27 M HN 0.257 nan 8.290 nan 0.000 0.517 28 S N -0.913 114.784 115.700 -0.005 0.000 2.651 28 S HA 0.498 4.968 4.470 -0.000 0.000 0.246 28 S C 1.187 175.785 174.600 -0.004 0.000 1.039 28 S CA 0.321 58.518 58.200 -0.005 0.000 1.013 28 S CB -0.198 62.999 63.200 -0.004 0.000 0.861 28 S HN 0.688 nan 8.310 nan 0.000 0.485 29 G N 1.416 110.213 108.800 -0.005 0.000 3.757 29 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.215 29 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.215 29 G C 0.925 175.823 174.900 -0.004 0.000 1.411 29 G CA -0.081 45.016 45.100 -0.005 0.000 0.896 29 G HN 0.776 nan 8.290 nan 0.000 0.581 30 G N 1.859 110.657 108.800 -0.003 0.000 3.318 30 G HA2 0.500 4.459 3.960 -0.000 0.000 0.230 30 G HA3 0.500 4.459 3.960 -0.000 0.000 0.230 30 G C 1.419 176.319 174.900 -0.000 0.000 1.317 30 G CA 1.159 46.258 45.100 -0.001 0.000 1.197 30 G HN 1.931 nan 8.290 nan 0.000 0.514 31 G N 1.145 109.945 108.800 -0.001 0.000 2.121 31 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.254 31 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.254 31 G C 0.480 175.382 174.900 0.003 0.000 0.763 31 G CA 0.737 45.838 45.100 0.000 0.000 1.006 31 G HN 0.805 nan 8.290 nan 0.000 0.415 32 K N 0.363 120.765 120.400 0.003 0.000 2.404 32 K HA 0.742 5.062 4.320 -0.000 0.000 0.257 32 K C 0.374 176.976 176.600 0.003 0.000 1.026 32 K CA -0.447 55.844 56.287 0.006 0.000 0.951 32 K CB 1.751 34.255 32.500 0.006 0.000 1.203 32 K HN 0.741 nan 8.250 nan 0.000 0.446 33 G N 0.759 109.561 108.800 0.003 0.000 2.343 33 G HA2 0.329 4.289 3.960 -0.000 0.000 0.289 33 G HA3 0.329 4.289 3.960 -0.000 0.000 0.289 33 G C -1.424 173.476 174.900 -0.000 0.000 1.295 33 G CA -0.385 44.714 45.100 -0.001 0.000 0.869 33 G HN 0.539 nan 8.290 nan 0.000 0.522 34 V N -1.837 118.075 119.914 -0.003 0.000 3.167 34 V HA 0.893 5.012 4.120 -0.000 0.000 0.310 34 V C 0.274 176.369 176.094 0.001 0.000 1.207 34 V CA -0.898 61.398 62.300 -0.007 0.000 1.059 34 V CB 1.340 33.152 31.823 -0.018 0.000 1.079 34 V HN 1.105 nan 8.190 nan 0.000 0.446 35 S N 0.237 115.939 115.700 0.002 0.000 2.562 35 S HA 0.268 4.738 4.470 -0.000 0.000 0.275 35 S C 1.269 175.875 174.600 0.010 0.000 1.281 35 S CA -0.119 58.087 58.200 0.011 0.000 1.045 35 S CB 1.385 64.596 63.200 0.019 0.000 0.962 35 S HN 0.823 nan 8.310 nan 0.000 0.503 36 S N 2.427 118.134 115.700 0.012 0.000 2.421 36 S HA -0.284 4.186 4.470 -0.000 0.000 0.239 36 S C 2.150 176.762 174.600 0.021 0.000 1.054 36 S CA 1.450 59.660 58.200 0.017 0.000 1.035 36 S CB -0.596 62.611 63.200 0.012 0.000 0.840 36 S HN 0.848 nan 8.310 nan 0.000 0.475 37 A N 0.854 123.685 122.820 0.019 0.000 1.865 37 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 37 A C 2.159 179.753 177.584 0.018 0.000 1.191 37 A CA 1.717 53.767 52.037 0.022 0.000 0.623 37 A CB -0.554 18.461 19.000 0.024 0.000 0.826 37 A HN 0.451 nan 8.150 nan 0.000 0.444 38 L N -1.457 119.771 121.223 0.008 0.000 2.298 38 L HA 0.353 4.693 4.340 -0.000 0.000 0.209 38 L C 2.555 179.424 176.870 -0.003 0.000 1.084 38 L CA 1.494 56.332 54.840 -0.003 0.000 0.816 38 L CB -0.567 41.478 42.059 -0.023 0.000 0.967 38 L HN 0.324 nan 8.230 nan 0.000 0.460 39 A N 0.217 123.037 122.820 0.000 0.000 1.915 39 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 39 A C 2.256 179.846 177.584 0.009 0.000 1.198 39 A CA 2.608 54.647 52.037 0.003 0.000 0.647 39 A CB -1.062 17.943 19.000 0.009 0.000 0.825 39 A HN 0.487 nan 8.150 nan 0.000 0.456 40 L N -1.063 120.170 121.223 0.017 0.000 2.005 40 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 40 L C 2.997 179.881 176.870 0.024 0.000 1.072 40 L CA 1.524 56.376 54.840 0.020 0.000 0.744 40 L CB -0.517 41.559 42.059 0.029 0.000 0.895 40 L HN 0.577 nan 8.230 nan 0.000 0.433 41 S N 0.335 116.052 115.700 0.028 0.000 2.359 41 S HA -0.248 4.222 4.470 -0.000 0.000 0.222 41 S C 1.864 176.486 174.600 0.038 0.000 1.038 41 S CA 2.052 60.275 58.200 0.038 0.000 1.051 41 S CB -0.329 62.888 63.200 0.028 0.000 0.944 41 S HN 0.426 nan 8.310 nan 0.000 0.433 42 N N 2.138 120.850 118.700 0.020 0.000 2.018 42 N HA -0.091 4.649 4.740 -0.000 0.000 0.196 42 N C 2.080 177.604 175.510 0.024 0.000 1.043 42 N CA 1.640 54.699 53.050 0.016 0.000 0.856 42 N CB -1.320 37.167 38.487 0.000 0.000 1.042 42 N HN 0.575 nan 8.380 nan 0.000 0.423 43 A N 1.248 124.077 122.820 0.016 0.000 1.927 43 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 43 A C 2.426 180.032 177.584 0.036 0.000 1.185 43 A CA 1.281 53.326 52.037 0.014 0.000 0.639 43 A CB -0.842 18.153 19.000 -0.007 0.000 0.820 43 A HN 0.267 nan 8.150 nan 0.000 0.451 44 I N -0.671 119.930 120.570 0.052 0.000 2.142 44 I HA -0.237 3.932 4.170 -0.000 0.000 0.240 44 I C 2.686 178.896 176.117 0.156 0.000 1.078 44 I CA 1.843 63.203 61.300 0.100 0.000 1.343 44 I CB -0.637 37.432 38.000 0.114 0.000 1.046 44 I HN 0.304 nan 8.210 nan 0.000 0.405 45 T N 0.852 115.481 114.554 0.124 0.000 2.624 45 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 45 T C 1.688 176.440 174.700 0.087 0.000 1.041 45 T CA 1.809 63.976 62.100 0.111 0.000 1.159 45 T CB -0.422 68.487 68.868 0.068 0.000 0.863 45 T HN 0.323 nan 8.240 nan 0.000 0.434 46 N N 0.780 119.515 118.700 0.057 0.000 2.331 46 N HA 0.026 4.766 4.740 -0.000 0.000 0.180 46 N C 1.777 177.305 175.510 0.029 0.000 1.019 46 N CA 0.508 53.576 53.050 0.030 0.000 0.881 46 N CB -0.299 38.196 38.487 0.014 0.000 0.972 46 N HN 0.243 nan 8.380 nan 0.000 0.435 47 L N 1.327 122.589 121.223 0.065 0.000 2.007 47 L HA 0.042 4.382 4.340 -0.000 0.000 0.205 47 L C 2.241 179.143 176.870 0.055 0.000 1.073 47 L CA 1.488 56.376 54.840 0.079 0.000 0.744 47 L CB -0.939 41.197 42.059 0.129 0.000 0.898 47 L HN 0.055 nan 8.230 nan 0.000 0.435 48 A N -0.207 122.717 122.820 0.174 0.000 1.892 48 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 48 A C 2.453 179.955 177.584 -0.138 0.000 1.188 48 A CA 2.292 54.308 52.037 -0.035 0.000 0.631 48 A CB -1.390 17.812 19.000 0.336 0.000 0.822 48 A HN 0.622 nan 8.150 nan 0.000 0.447 49 A N -0.983 121.840 122.820 0.005 0.000 1.908 49 A HA -0.151 4.168 4.320 -0.000 0.000 0.218 49 A C 2.497 180.037 177.584 -0.073 0.000 1.181 49 A CA 2.363 54.400 52.037 -0.001 0.000 0.627 49 A CB -1.028 17.976 19.000 0.007 0.000 0.818 49 A HN 0.587 nan 8.150 nan 0.000 0.445 50 S N -0.796 114.842 115.700 -0.103 0.000 2.356 50 S HA -0.103 4.367 4.470 -0.000 0.000 0.223 50 S C 1.900 176.385 174.600 -0.192 0.000 1.032 50 S CA 1.500 59.631 58.200 -0.115 0.000 1.005 50 S CB -0.407 62.743 63.200 -0.084 0.000 0.867 50 S HN 0.476 nan 8.310 nan 0.000 0.449 51 I N 0.024 120.369 120.570 -0.374 0.000 2.286 51 I HA -0.050 4.120 4.170 -0.000 0.000 0.245 51 I C 1.271 177.067 176.117 -0.534 0.000 1.104 51 I CA 1.011 61.978 61.300 -0.555 0.000 1.397 51 I CB -0.128 37.390 38.000 -0.803 0.000 1.072 51 I HN 0.294 nan 8.210 nan 0.000 0.417 52 F N 0.124 119.961 119.950 -0.189 0.000 2.789 52 F HA 0.188 4.715 4.527 -0.000 0.000 0.300 52 F C 2.331 178.069 175.800 -0.104 0.000 1.132 52 F CA 0.250 58.144 58.000 -0.176 0.000 1.404 52 F CB -1.482 37.388 39.000 -0.216 0.000 1.114 52 F HN -0.048 nan 8.300 nan 0.000 0.584 53 G N 0.159 108.971 108.800 0.020 0.000 2.501 53 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 53 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 53 G C 1.439 176.340 174.900 0.000 0.000 1.114 53 G CA 0.763 45.864 45.100 0.002 0.000 0.757 53 G HN 0.417 nan 8.290 nan 0.000 0.559 54 E N -0.572 119.622 120.200 -0.010 0.000 2.431 54 E HA 0.057 4.407 4.350 -0.000 0.000 0.200 54 E C 0.644 177.234 176.600 -0.015 0.000 0.995 54 E CA -0.277 56.113 56.400 -0.017 0.000 0.915 54 E CB 0.208 29.887 29.700 -0.035 0.000 0.930 54 E HN 0.160 nan 8.360 nan 0.000 0.496 55 Q N 1.660 121.467 119.800 0.011 0.000 2.903 55 Q HA -0.014 4.326 4.340 -0.000 0.000 0.243 55 Q C 0.758 176.724 176.000 -0.056 0.000 1.366 55 Q CA 0.589 56.382 55.803 -0.018 0.000 0.898 55 Q CB -0.290 28.454 28.738 0.011 0.000 1.718 55 Q HN 0.304 nan 8.270 nan 0.000 0.557 56 T N -2.384 112.113 114.554 -0.095 0.000 3.086 56 T HA 0.157 4.507 4.350 -0.000 0.000 0.250 56 T C 0.418 174.957 174.700 -0.267 0.000 1.074 56 T CA -0.021 62.008 62.100 -0.119 0.000 0.988 56 T CB 0.367 69.187 68.868 -0.080 0.000 0.988 56 T HN 0.286 nan 8.240 nan 0.000 0.530 57 K N 0.592 120.780 120.400 -0.354 0.000 2.480 57 K HA 0.525 4.844 4.320 -0.000 0.000 0.258 57 K C -1.174 175.248 176.600 -0.297 0.000 0.990 57 K CA -1.134 54.785 56.287 -0.613 0.000 0.857 57 K CB 1.682 33.418 32.500 -1.274 0.000 1.384 57 K HN -0.038 nan 8.250 nan 0.000 0.446 58 L N 3.261 124.397 121.223 -0.145 0.000 2.401 58 L HA 0.088 4.428 4.340 -0.000 0.000 0.283 58 L C -0.369 176.403 176.870 -0.163 0.000 1.151 58 L CA 0.398 55.061 54.840 -0.294 0.000 0.942 58 L CB -0.491 41.286 42.059 -0.469 0.000 1.283 58 L HN 0.713 nan 8.230 nan 0.000 0.442 59 Q N 3.012 122.741 119.800 -0.118 0.000 2.633 59 Q HA 0.519 4.859 4.340 -0.000 0.000 0.289 59 Q C -2.939 173.098 176.000 0.062 0.000 0.940 59 Q CA -2.078 53.754 55.803 0.047 0.000 0.785 59 Q CB 1.364 30.130 28.738 0.046 0.000 1.467 59 Q HN 0.037 nan 8.270 nan 0.000 0.401 60 P HA -0.020 nan 4.420 nan 0.000 0.268 60 P C -0.504 176.831 177.300 0.060 0.000 1.204 60 P CA 0.169 63.329 63.100 0.099 0.000 0.768 60 P CB 0.413 32.173 31.700 0.101 0.000 0.842 61 M N 5.347 124.982 119.600 0.058 0.000 2.290 61 M HA 0.030 4.510 4.480 -0.000 0.000 0.356 61 M C -1.892 174.438 176.300 0.050 0.000 1.448 61 M CA -1.108 54.223 55.300 0.052 0.000 0.993 61 M CB -0.083 32.562 32.600 0.074 0.000 1.934 61 M HN 0.200 nan 8.290 nan 0.000 0.461 62 P HA -0.003 nan 4.420 nan 0.000 0.266 62 P C 0.140 177.464 177.300 0.039 0.000 1.193 62 P CA 0.362 63.482 63.100 0.032 0.000 0.770 62 P CB 0.352 32.064 31.700 0.020 0.000 0.836 63 Q N 1.766 121.589 119.800 0.038 0.000 2.119 63 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 63 Q C 2.042 178.064 176.000 0.037 0.000 0.972 63 Q CA 2.648 58.476 55.803 0.041 0.000 0.847 63 Q CB -2.064 26.695 28.738 0.035 0.000 0.903 63 Q HN 0.664 nan 8.270 nan 0.000 0.433 64 D N 0.139 120.555 120.400 0.028 0.000 2.123 64 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 64 D C 2.304 178.619 176.300 0.024 0.000 0.992 64 D CA 3.337 57.350 54.000 0.021 0.000 0.833 64 D CB -0.863 39.946 40.800 0.015 0.000 0.954 64 D HN 0.794 nan 8.370 nan 0.000 0.455 65 R N 0.214 120.730 120.500 0.027 0.000 2.073 65 R HA -0.141 4.198 4.340 -0.000 0.000 0.234 65 R C 2.466 178.814 176.300 0.080 0.000 1.134 65 R CA 1.944 58.063 56.100 0.030 0.000 0.952 65 R CB -1.456 28.850 30.300 0.010 0.000 0.850 65 R HN 0.710 nan 8.270 nan 0.000 0.433 66 Q N -0.231 119.626 119.800 0.094 0.000 2.077 66 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 66 Q C 2.625 178.710 176.000 0.141 0.000 0.989 66 Q CA 1.784 57.679 55.803 0.155 0.000 0.853 66 Q CB -0.408 28.402 28.738 0.120 0.000 0.907 66 Q HN 0.692 nan 8.270 nan 0.000 0.418 67 A N 1.303 124.163 122.820 0.066 0.000 1.865 67 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 67 A C 2.090 179.652 177.584 -0.036 0.000 1.191 67 A CA 1.578 53.622 52.037 0.012 0.000 0.623 67 A CB -0.574 18.426 19.000 0.001 0.000 0.826 67 A HN 0.208 nan 8.150 nan 0.000 0.444 68 R N -1.471 119.019 120.500 -0.017 0.000 2.081 68 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 68 R C 2.199 178.461 176.300 -0.062 0.000 1.131 68 R CA 1.444 57.503 56.100 -0.068 0.000 0.960 68 R CB -0.371 29.913 30.300 -0.025 0.000 0.856 68 R HN 0.887 nan 8.270 nan 0.000 0.436 69 W N 2.224 123.437 121.300 -0.144 0.000 2.363 69 W HA -0.256 4.404 4.660 -0.000 0.000 0.296 69 W C 1.696 178.135 176.519 -0.134 0.000 1.212 69 W CA 1.479 58.743 57.345 -0.135 0.000 1.260 69 W CB -0.077 29.341 29.460 -0.071 0.000 1.131 69 W HN -0.016 nan 8.180 nan 0.000 0.530 70 K N 1.559 121.849 120.400 -0.184 0.000 1.991 70 K HA -0.276 4.043 4.320 -0.000 0.000 0.212 70 K C 2.310 178.638 176.600 -0.453 0.000 1.049 70 K CA 3.000 59.111 56.287 -0.294 0.000 0.932 70 K CB -0.629 31.802 32.500 -0.115 0.000 0.717 70 K HN 0.215 nan 8.250 nan 0.000 0.441 71 K N 0.162 120.260 120.400 -0.502 0.000 2.025 71 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 71 K C 1.805 177.660 176.600 -1.241 0.000 1.049 71 K CA 1.685 57.490 56.287 -0.803 0.000 0.933 71 K CB -0.317 31.696 32.500 -0.812 0.000 0.714 71 K HN 0.217 nan 8.250 nan 0.000 0.438 72 E N 0.464 120.036 120.200 -1.046 0.000 2.204 72 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 72 E C 1.943 178.240 176.600 -0.505 0.000 0.989 72 E CA 0.809 56.741 56.400 -0.781 0.000 0.824 72 E CB -0.126 29.353 29.700 -0.368 0.000 0.756 72 E HN 0.314 nan 8.360 nan 0.000 0.477 73 I N 1.485 121.651 120.570 -0.673 0.000 2.617 73 I HA -0.159 4.011 4.170 -0.000 0.000 0.256 73 I C 1.284 177.131 176.117 -0.449 0.000 1.167 73 I CA 1.039 61.937 61.300 -0.670 0.000 1.469 73 I CB 0.133 37.449 38.000 -1.141 0.000 1.098 73 I HN -0.129 nan 8.210 nan 0.000 0.436 74 D N -0.250 119.906 120.400 -0.408 0.000 2.144 74 D HA -0.205 4.435 4.640 -0.000 0.000 0.199 74 D C 1.843 178.152 176.300 0.015 0.000 0.984 74 D CA 1.086 54.965 54.000 -0.201 0.000 0.834 74 D CB -0.256 40.435 40.800 -0.181 0.000 0.955 74 D HN 0.349 nan 8.370 nan 0.000 0.465 75 W N 0.949 122.160 121.300 -0.148 0.000 2.355 75 W HA -0.001 4.659 4.660 -0.000 0.000 0.309 75 W C 2.308 178.756 176.519 -0.118 0.000 1.206 75 W CA 0.345 57.618 57.345 -0.119 0.000 1.284 75 W CB -1.198 28.088 29.460 -0.290 0.000 1.145 75 W HN 0.051 nan 8.180 nan 0.000 0.502 76 L N -0.710 120.537 121.223 0.041 0.000 2.109 76 L HA -0.182 4.157 4.340 -0.000 0.000 0.207 76 L C 2.304 179.162 176.870 -0.021 0.000 1.086 76 L CA 0.494 55.317 54.840 -0.029 0.000 0.760 76 L CB -0.981 41.021 42.059 -0.095 0.000 0.910 76 L HN -0.108 nan 8.230 nan 0.000 0.437 77 L N -0.469 120.699 121.223 -0.090 0.000 2.217 77 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 77 L C 2.679 179.557 176.870 0.013 0.000 1.107 77 L CA 1.306 56.087 54.840 -0.098 0.000 0.783 77 L CB -0.869 41.062 42.059 -0.214 0.000 0.919 77 L HN 0.165 nan 8.230 nan 0.000 0.442 78 S N -0.198 115.554 115.700 0.086 0.000 2.381 78 S HA -0.283 4.187 4.470 -0.000 0.000 0.230 78 S C 2.110 176.775 174.600 0.109 0.000 1.052 78 S CA 1.755 60.036 58.200 0.134 0.000 1.068 78 S CB -1.303 62.011 63.200 0.191 0.000 0.918 78 S HN 0.487 nan 8.310 nan 0.000 0.448 79 V N 2.369 122.315 119.914 0.053 0.000 2.527 79 V HA -0.233 3.886 4.120 -0.000 0.000 0.255 79 V C 2.413 178.548 176.094 0.069 0.000 1.081 79 V CA 2.414 64.704 62.300 -0.016 0.000 1.092 79 V CB -2.013 29.807 31.823 -0.006 0.000 0.673 79 V HN 0.759 nan 8.190 nan 0.000 0.470 80 T N -2.984 111.621 114.554 0.084 0.000 2.951 80 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 80 T C 1.587 176.359 174.700 0.120 0.000 1.073 80 T CA 1.293 63.445 62.100 0.086 0.000 1.134 80 T CB -0.673 68.231 68.868 0.059 0.000 0.884 80 T HN 0.538 nan 8.240 nan 0.000 0.479 81 D N 1.368 121.875 120.400 0.180 0.000 2.182 81 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 81 D C 1.777 178.118 176.300 0.069 0.000 0.986 81 D CA 1.210 55.289 54.000 0.132 0.000 0.847 81 D CB -0.336 40.545 40.800 0.135 0.000 0.942 81 D HN 0.710 nan 8.370 nan 0.000 0.467 82 H N -0.869 118.199 119.070 -0.003 0.000 2.539 82 H HA 0.213 4.769 4.556 -0.000 0.000 0.269 82 H C 0.551 175.871 175.328 -0.013 0.000 0.980 82 H CA -0.291 55.748 56.048 -0.015 0.000 1.152 82 H CB 1.048 30.791 29.762 -0.031 0.000 1.407 82 H HN 0.086 nan 8.280 nan 0.000 0.564 83 I N 3.196 123.834 120.570 0.112 0.000 2.379 83 I HA 0.022 4.192 4.170 -0.000 0.000 0.290 83 I C 0.264 176.411 176.117 0.050 0.000 1.063 83 I CA -0.240 61.099 61.300 0.065 0.000 1.351 83 I CB 0.792 38.826 38.000 0.057 0.000 1.410 83 I HN -0.088 nan 8.210 nan 0.000 0.505 84 V N 2.265 122.202 119.914 0.040 0.000 3.126 84 V HA 0.598 4.718 4.120 -0.000 0.000 0.314 84 V C -0.523 175.612 176.094 0.068 0.000 1.138 84 V CA -0.971 61.357 62.300 0.048 0.000 1.034 84 V CB 1.865 33.713 31.823 0.043 0.000 1.075 84 V HN 0.580 nan 8.190 nan 0.000 0.442 85 E N 0.849 121.101 120.200 0.087 0.000 2.191 85 E HA 0.508 4.858 4.350 -0.000 0.000 0.278 85 E C -1.843 174.879 176.600 0.203 0.000 0.972 85 E CA -0.498 55.971 56.400 0.115 0.000 0.804 85 E CB 1.995 31.741 29.700 0.077 0.000 1.110 85 E HN 0.589 nan 8.360 nan 0.000 0.394 86 F N 4.247 124.202 119.950 0.007 0.000 2.347 86 F HA 0.409 4.936 4.527 -0.000 0.000 0.366 86 F C -1.173 174.630 175.800 0.004 0.000 1.107 86 F CA -0.944 57.059 58.000 0.005 0.000 1.058 86 F CB 0.717 39.720 39.000 0.006 0.000 1.236 86 F HN 0.149 nan 8.300 nan 0.000 0.456 87 V N 8.277 128.088 119.914 -0.171 0.000 2.709 87 V HA 0.483 4.603 4.120 -0.000 0.000 0.308 87 V C -2.166 173.792 176.094 -0.226 0.000 1.062 87 V CA -1.956 60.254 62.300 -0.150 0.000 0.901 87 V CB 2.855 34.654 31.823 -0.041 0.000 1.003 87 V HN 0.562 nan 8.190 nan 0.000 0.425 88 P HA 0.336 nan 4.420 nan 0.000 0.272 88 P C -0.518 176.722 177.300 -0.101 0.000 1.223 88 P CA 0.260 63.261 63.100 -0.165 0.000 0.784 88 P CB 1.778 33.402 31.700 -0.126 0.000 0.923 89 S N 0.139 115.789 115.700 -0.083 0.000 2.714 89 S HA 0.346 4.816 4.470 -0.000 0.000 0.280 89 S C -1.762 172.813 174.600 -0.041 0.000 1.200 89 S CA -0.519 57.650 58.200 -0.052 0.000 0.900 89 S CB 0.979 64.152 63.200 -0.045 0.000 1.235 89 S HN 0.535 nan 8.310 nan 0.000 0.512 90 Q N 0.034 119.818 119.800 -0.027 0.000 2.456 90 Q HA 0.634 4.974 4.340 -0.000 0.000 0.283 90 Q C -1.944 174.048 176.000 -0.014 0.000 1.084 90 Q CA -0.770 55.021 55.803 -0.020 0.000 0.801 90 Q CB 2.469 31.197 28.738 -0.017 0.000 1.434 90 Q HN 0.664 nan 8.270 nan 0.000 0.419 91 Q N -1.059 118.735 119.800 -0.010 0.000 2.438 91 Q HA 0.631 4.971 4.340 -0.000 0.000 0.272 91 Q C -1.419 174.578 176.000 -0.005 0.000 0.994 91 Q CA -0.971 54.829 55.803 -0.006 0.000 0.887 91 Q CB 1.866 30.602 28.738 -0.003 0.000 1.432 91 Q HN 0.542 nan 8.270 nan 0.000 0.392 92 T N -0.826 113.726 114.554 -0.003 0.000 2.887 92 T HA 0.735 5.085 4.350 -0.000 0.000 0.288 92 T C -0.009 174.690 174.700 -0.001 0.000 1.021 92 T CA 0.010 62.108 62.100 -0.002 0.000 1.000 92 T CB 1.677 70.543 68.868 -0.003 0.000 1.034 92 T HN 0.925 nan 8.240 nan 0.000 0.467 93 S N 1.677 117.377 115.700 -0.001 0.000 2.686 93 S HA 0.572 5.042 4.470 -0.000 0.000 0.270 93 S C 1.929 176.529 174.600 0.000 0.000 1.194 93 S CA 0.028 58.228 58.200 0.000 0.000 0.990 93 S CB 0.331 63.531 63.200 0.000 0.000 1.029 93 S HN 1.257 nan 8.310 nan 0.000 0.560 94 K N -0.629 119.771 120.400 0.001 0.000 2.211 94 K HA 0.001 4.321 4.320 -0.000 0.000 0.204 94 K C 1.889 178.489 176.600 0.000 0.000 1.047 94 K CA 2.301 58.588 56.287 0.001 0.000 0.935 94 K CB -2.183 30.318 32.500 0.001 0.000 0.728 94 K HN 0.938 nan 8.250 nan 0.000 0.452 95 D N -1.566 118.834 120.400 0.000 0.000 2.349 95 D HA 0.351 4.991 4.640 -0.000 0.000 0.215 95 D C 1.522 177.822 176.300 -0.000 0.000 1.016 95 D CA 1.066 55.066 54.000 0.000 0.000 0.870 95 D CB -0.315 40.485 40.800 0.000 0.000 0.917 95 D HN 1.256 nan 8.370 nan 0.000 0.524 96 G N -0.923 107.877 108.800 -0.000 0.000 2.144 96 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.218 96 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.218 96 G C 0.365 175.264 174.900 -0.001 0.000 0.988 96 G CA 0.131 45.230 45.100 -0.001 0.000 0.659 96 G HN 1.050 nan 8.290 nan 0.000 0.522 97 V N 0.891 120.805 119.914 -0.001 0.000 2.385 97 V HA 0.469 4.589 4.120 -0.000 0.000 0.269 97 V C 1.349 177.441 176.094 -0.003 0.000 1.043 97 V CA -0.707 61.592 62.300 -0.002 0.000 0.906 97 V CB 1.097 32.919 31.823 -0.002 0.000 0.995 97 V HN 0.509 nan 8.190 nan 0.000 0.467 98 C N 5.491 124.789 119.300 -0.004 0.000 2.632 98 C HA 0.518 4.977 4.460 -0.000 0.000 0.415 98 C C 0.792 175.778 174.990 -0.006 0.000 1.332 98 C CA 0.311 59.326 59.018 -0.005 0.000 1.874 98 C CB -0.692 27.044 27.740 -0.006 0.000 2.596 98 C HN 0.998 nan 8.230 nan 0.000 0.590 99 T N 5.948 120.497 114.554 -0.007 0.000 2.879 99 T HA 0.295 4.645 4.350 -0.000 0.000 0.290 99 T C -0.879 173.813 174.700 -0.013 0.000 0.993 99 T CA -0.458 61.637 62.100 -0.008 0.000 0.975 99 T CB 1.208 70.073 68.868 -0.005 0.000 0.981 99 T HN 0.693 nan 8.240 nan 0.000 0.439 100 E N 3.332 123.522 120.200 -0.017 0.000 2.259 100 E HA 0.448 4.798 4.350 -0.000 0.000 0.281 100 E C 0.072 176.654 176.600 -0.030 0.000 1.037 100 E CA -0.303 56.082 56.400 -0.026 0.000 0.854 100 E CB 0.867 30.550 29.700 -0.028 0.000 1.051 100 E HN 0.601 nan 8.360 nan 0.000 0.409 101 I N -1.562 118.984 120.570 -0.041 0.000 3.145 101 I HA 0.522 4.692 4.170 -0.000 0.000 0.313 101 I C -0.555 175.505 176.117 -0.095 0.000 1.122 101 I CA -1.316 59.957 61.300 -0.046 0.000 0.987 101 I CB 1.952 39.938 38.000 -0.023 0.000 1.236 101 I HN 0.236 nan 8.210 nan 0.000 0.453 102 M N 3.157 122.682 119.600 -0.125 0.000 2.205 102 M HA 0.497 4.977 4.480 -0.000 0.000 0.344 102 M C -0.684 175.531 176.300 -0.142 0.000 1.085 102 M CA -0.651 54.474 55.300 -0.293 0.000 1.001 102 M CB 1.880 34.096 32.600 -0.640 0.000 1.626 102 M HN 0.565 nan 8.290 nan 0.000 0.442 103 V N 2.647 122.487 119.914 -0.123 0.000 3.093 103 V HA 0.620 4.740 4.120 -0.000 0.000 0.320 103 V C -0.205 175.958 176.094 0.116 0.000 1.093 103 V CA -0.165 62.145 62.300 0.016 0.000 1.016 103 V CB 2.517 34.339 31.823 -0.002 0.000 1.096 103 V HN 0.918 nan 8.190 nan 0.000 0.452 104 T N 4.790 119.428 114.554 0.140 0.000 2.885 104 T HA 0.704 5.054 4.350 -0.000 0.000 0.285 104 T C -0.924 173.824 174.700 0.080 0.000 1.019 104 T CA -0.604 61.591 62.100 0.158 0.000 1.010 104 T CB 0.801 69.754 68.868 0.140 0.000 1.022 104 T HN 0.879 nan 8.240 nan 0.000 0.466 105 R N 2.758 123.302 120.500 0.074 0.000 2.680 105 R HA 0.349 4.689 4.340 -0.000 0.000 0.269 105 R C -1.278 175.046 176.300 0.040 0.000 1.026 105 R CA -0.888 55.238 56.100 0.044 0.000 0.889 105 R CB 1.213 31.535 30.300 0.037 0.000 1.241 105 R HN 0.653 nan 8.270 nan 0.000 0.463 106 Q N 2.723 122.540 119.800 0.029 0.000 2.263 106 Q HA 0.000 4.340 4.340 -0.000 0.000 0.289 106 Q C 0.017 176.040 176.000 0.038 0.000 1.061 106 Q CA 0.127 55.948 55.803 0.031 0.000 0.927 106 Q CB 0.672 29.426 28.738 0.028 0.000 1.154 106 Q HN 0.539 nan 8.270 nan 0.000 0.378 107 R N 2.981 123.507 120.500 0.043 0.000 2.697 107 R HA -0.065 4.275 4.340 -0.000 0.000 0.265 107 R C 1.039 177.363 176.300 0.040 0.000 1.009 107 R CA 0.918 57.044 56.100 0.044 0.000 1.099 107 R CB 0.166 30.493 30.300 0.045 0.000 0.965 107 R HN 0.824 nan 8.270 nan 0.000 0.428 108 G N 2.670 111.492 108.800 0.037 0.000 2.553 108 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.218 108 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.218 108 G C 0.785 175.706 174.900 0.035 0.000 1.195 108 G CA 1.077 46.197 45.100 0.034 0.000 0.779 108 G HN 0.941 nan 8.290 nan 0.000 0.577 109 D N 0.475 120.897 120.400 0.037 0.000 2.219 109 D HA -0.038 4.602 4.640 -0.000 0.000 0.205 109 D C 2.192 178.520 176.300 0.047 0.000 0.970 109 D CA 0.445 54.469 54.000 0.040 0.000 0.851 109 D CB -0.451 40.373 40.800 0.040 0.000 0.943 109 D HN 0.281 nan 8.370 nan 0.000 0.488 110 L N 0.411 121.663 121.223 0.048 0.000 2.418 110 L HA 0.103 4.443 4.340 -0.000 0.000 0.218 110 L C 2.292 179.193 176.870 0.051 0.000 1.125 110 L CA 0.471 55.344 54.840 0.054 0.000 0.835 110 L CB -0.515 41.576 42.059 0.054 0.000 0.953 110 L HN 0.094 nan 8.230 nan 0.000 0.454 111 L N -1.432 119.817 121.223 0.043 0.000 2.109 111 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 111 L C 2.008 178.903 176.870 0.040 0.000 1.086 111 L CA 1.224 56.087 54.840 0.039 0.000 0.760 111 L CB 0.094 42.172 42.059 0.033 0.000 0.910 111 L HN 0.298 nan 8.230 nan 0.000 0.437 112 M N -1.283 118.341 119.600 0.041 0.000 2.657 112 M HA 0.034 4.514 4.480 -0.000 0.000 0.262 112 M C 1.851 178.180 176.300 0.047 0.000 1.213 112 M CA 0.739 56.063 55.300 0.040 0.000 1.182 112 M CB -1.126 31.494 32.600 0.033 0.000 1.303 112 M HN 0.153 nan 8.290 nan 0.000 0.501 113 N N 0.894 119.627 118.700 0.054 0.000 2.207 113 N HA 0.002 4.742 4.740 -0.000 0.000 0.182 113 N C 1.762 177.326 175.510 0.090 0.000 1.020 113 N CA 1.021 54.108 53.050 0.063 0.000 0.858 113 N CB 0.075 38.599 38.487 0.062 0.000 0.991 113 N HN 0.177 nan 8.380 nan 0.000 0.427 114 I N 1.797 122.426 120.570 0.098 0.000 2.127 114 I HA -0.185 3.985 4.170 -0.000 0.000 0.241 114 I C -0.610 175.585 176.117 0.131 0.000 1.075 114 I CA 1.550 62.928 61.300 0.131 0.000 1.334 114 I CB -2.268 35.791 38.000 0.098 0.000 1.040 114 I HN 0.030 nan 8.210 nan 0.000 0.405 115 P HA -0.120 nan 4.420 nan 0.000 0.215 115 P C 1.719 179.067 177.300 0.079 0.000 1.153 115 P CA 2.029 65.176 63.100 0.078 0.000 0.853 115 P CB -0.034 31.700 31.700 0.057 0.000 0.788 116 A N -0.617 122.244 122.820 0.068 0.000 1.883 116 A HA -0.187 4.132 4.320 -0.000 0.000 0.217 116 A C 2.234 179.846 177.584 0.047 0.000 1.186 116 A CA 1.571 53.638 52.037 0.051 0.000 0.624 116 A CB -1.706 17.319 19.000 0.041 0.000 0.822 116 A HN 0.118 nan 8.150 nan 0.000 0.444 117 L N -0.922 120.341 121.223 0.066 0.000 2.093 117 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 117 L C 2.749 179.655 176.870 0.060 0.000 1.085 117 L CA 1.164 56.009 54.840 0.008 0.000 0.755 117 L CB -0.380 41.682 42.059 0.005 0.000 0.904 117 L HN 0.376 nan 8.230 nan 0.000 0.435 118 R N -0.205 120.411 120.500 0.193 0.000 2.189 118 R HA -0.140 4.199 4.340 -0.000 0.000 0.218 118 R C 2.061 178.442 176.300 0.135 0.000 1.074 118 R CA 0.683 56.915 56.100 0.219 0.000 0.991 118 R CB -0.181 30.227 30.300 0.180 0.000 0.883 118 R HN 0.311 nan 8.270 nan 0.000 0.457 119 K N 1.141 121.594 120.400 0.088 0.000 2.262 119 K HA 0.051 4.370 4.320 -0.000 0.000 0.200 119 K C 1.903 178.533 176.600 0.050 0.000 1.049 119 K CA 0.330 56.657 56.287 0.066 0.000 0.979 119 K CB 0.280 32.811 32.500 0.051 0.000 0.773 119 K HN 0.121 nan 8.250 nan 0.000 0.474 120 L N 0.915 122.155 121.223 0.029 0.000 2.095 120 L HA -0.147 4.193 4.340 -0.000 0.000 0.204 120 L C 2.380 179.258 176.870 0.014 0.000 1.080 120 L CA 1.048 55.888 54.840 -0.000 0.000 0.759 120 L CB -0.586 41.446 42.059 -0.044 0.000 0.914 120 L HN 0.284 nan 8.230 nan 0.000 0.439 121 D N 0.927 121.358 120.400 0.051 0.000 2.106 121 D HA -0.228 4.412 4.640 -0.000 0.000 0.191 121 D C 2.048 178.436 176.300 0.146 0.000 0.997 121 D CA 1.865 55.951 54.000 0.144 0.000 0.834 121 D CB 0.245 41.245 40.800 0.334 0.000 0.956 121 D HN 0.237 nan 8.370 nan 0.000 0.448 122 A N 0.080 122.983 122.820 0.139 0.000 2.015 122 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 122 A C 2.503 180.138 177.584 0.085 0.000 1.163 122 A CA 1.240 53.351 52.037 0.124 0.000 0.646 122 A CB -0.535 18.529 19.000 0.107 0.000 0.806 122 A HN 0.336 nan 8.150 nan 0.000 0.448 123 M N -0.718 118.918 119.600 0.060 0.000 2.200 123 M HA -0.038 4.442 4.480 -0.000 0.000 0.265 123 M C 1.985 178.304 176.300 0.032 0.000 1.066 123 M CA 1.087 56.413 55.300 0.044 0.000 1.127 123 M CB -0.334 32.283 32.600 0.028 0.000 1.379 123 M HN 0.407 nan 8.290 nan 0.000 0.420 124 L N -0.129 121.097 121.223 0.005 0.000 1.994 124 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 124 L C 2.400 179.266 176.870 -0.006 0.000 1.071 124 L CA 0.995 55.814 54.840 -0.036 0.000 0.745 124 L CB -0.781 41.203 42.059 -0.125 0.000 0.892 124 L HN 0.291 nan 8.230 nan 0.000 0.431 125 I N -0.037 120.548 120.570 0.024 0.000 2.194 125 I HA -0.342 3.828 4.170 -0.000 0.000 0.246 125 I C 2.385 178.549 176.117 0.079 0.000 1.093 125 I CA 1.639 62.975 61.300 0.061 0.000 1.355 125 I CB -1.203 36.870 38.000 0.122 0.000 1.046 125 I HN 0.410 nan 8.210 nan 0.000 0.413 126 D N 0.709 121.157 120.400 0.080 0.000 2.117 126 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 126 D C 2.222 178.583 176.300 0.103 0.000 0.987 126 D CA 2.164 56.215 54.000 0.084 0.000 0.829 126 D CB 0.189 41.033 40.800 0.073 0.000 0.961 126 D HN 0.426 nan 8.370 nan 0.000 0.460 127 T N -1.048 113.570 114.554 0.108 0.000 2.867 127 T HA -0.101 4.248 4.350 -0.000 0.000 0.268 127 T C 2.467 177.338 174.700 0.285 0.000 1.057 127 T CA 0.772 62.969 62.100 0.162 0.000 1.136 127 T CB -0.550 68.408 68.868 0.151 0.000 0.874 127 T HN 0.149 nan 8.240 nan 0.000 0.466 128 L N 0.567 121.922 121.223 0.219 0.000 2.141 128 L HA 0.002 4.342 4.340 -0.000 0.000 0.209 128 L C 2.536 179.571 176.870 0.275 0.000 1.094 128 L CA 1.612 56.606 54.840 0.258 0.000 0.763 128 L CB -0.615 41.501 42.059 0.096 0.000 0.908 128 L HN 0.251 nan 8.230 nan 0.000 0.437 129 D N 0.101 120.605 120.400 0.175 0.000 2.264 129 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 129 D C 1.031 177.400 176.300 0.115 0.000 0.966 129 D CA 0.818 54.898 54.000 0.133 0.000 0.864 129 D CB -0.161 40.693 40.800 0.090 0.000 0.933 129 D HN 0.354 nan 8.370 nan 0.000 0.499 130 N N -0.602 118.153 118.700 0.092 0.000 2.509 130 N HA 0.091 4.831 4.740 -0.000 0.000 0.239 130 N C -0.302 175.035 175.510 -0.288 0.000 1.215 130 N CA -0.102 52.898 53.050 -0.083 0.000 0.882 130 N CB 0.195 38.598 38.487 -0.139 0.000 1.189 130 N HN 0.147 nan 8.380 nan 0.000 0.490 131 F N -0.516 119.473 119.950 0.065 0.000 2.915 131 F HA 0.238 4.765 4.527 -0.000 0.000 0.347 131 F C 1.242 177.070 175.800 0.046 0.000 1.104 131 F CA -0.527 57.516 58.000 0.071 0.000 1.126 131 F CB 0.348 39.418 39.000 0.116 0.000 1.145 131 F HN -0.040 nan 8.300 nan 0.000 0.541 132 R N 1.643 122.231 120.500 0.147 0.000 2.357 132 R HA 0.546 4.886 4.340 -0.000 0.000 0.330 132 R C 0.791 177.136 176.300 0.074 0.000 1.102 132 R CA 0.361 56.522 56.100 0.100 0.000 0.974 132 R CB -1.289 29.053 30.300 0.071 0.000 1.002 132 R HN 0.705 nan 8.270 nan 0.000 0.463 133 G N 0.165 109.015 108.800 0.083 0.000 2.483 133 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.521 133 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.521 133 G C -0.597 174.371 174.900 0.114 0.000 1.278 133 G CA -0.293 44.855 45.100 0.079 0.000 0.965 133 G HN 1.310 nan 8.290 nan 0.000 0.504 134 H N 1.524 120.577 119.070 -0.029 0.000 3.125 134 H HA 0.316 4.872 4.556 -0.000 0.000 0.310 134 H C 0.389 175.665 175.328 -0.086 0.000 0.980 134 H CA 0.893 56.909 56.048 -0.053 0.000 1.422 134 H CB 0.099 29.830 29.762 -0.051 0.000 1.432 134 H HN 0.479 nan 8.280 nan 0.000 0.577 135 N N 4.085 122.527 118.700 -0.430 0.000 2.399 135 N HA 0.047 4.786 4.740 -0.000 0.000 0.284 135 N C 0.477 175.552 175.510 -0.725 0.000 1.025 135 N CA -0.517 52.171 53.050 -0.603 0.000 0.885 135 N CB 1.410 39.396 38.487 -0.835 0.000 1.339 135 N HN 0.670 nan 8.380 nan 0.000 0.487 136 E N 0.653 120.586 120.200 -0.445 0.000 2.501 136 E HA -0.086 4.263 4.350 -0.000 0.000 0.203 136 E C -0.188 176.459 176.600 0.079 0.000 1.072 136 E CA 0.919 57.207 56.400 -0.186 0.000 0.885 136 E CB -0.137 29.554 29.700 -0.016 0.000 0.813 136 E HN 0.516 nan 8.360 nan 0.000 0.556 137 F N -1.170 118.846 119.950 0.109 0.000 2.579 137 F HA 0.651 5.177 4.527 -0.000 0.000 0.324 137 F C -0.671 175.254 175.800 0.208 0.000 1.058 137 F CA -1.563 56.496 58.000 0.098 0.000 0.944 137 F CB 0.736 39.645 39.000 -0.152 0.000 1.245 137 F HN -0.142 nan 8.300 nan 0.000 0.477 138 W N 0.759 122.090 121.300 0.051 0.000 3.137 138 W HA 0.734 5.394 4.660 -0.000 0.000 0.324 138 W C -2.772 173.701 176.519 -0.077 0.000 1.253 138 W CA -1.802 55.561 57.345 0.030 0.000 1.183 138 W CB 0.676 30.146 29.460 0.016 0.000 1.424 138 W HN 0.576 nan 8.180 nan 0.000 0.566 139 Y N 1.934 122.357 120.300 0.204 0.000 2.387 139 Y HA 0.584 5.134 4.550 -0.000 0.000 0.336 139 Y C 0.598 176.571 175.900 0.122 0.000 1.067 139 Y CA -1.204 56.935 58.100 0.065 0.000 1.114 139 Y CB 1.935 40.440 38.460 0.074 0.000 1.208 139 Y HN 0.476 nan 8.280 nan 0.000 0.458 140 V N -0.400 119.625 119.914 0.186 0.000 2.667 140 V HA 0.663 4.783 4.120 -0.000 0.000 0.308 140 V C -0.057 176.121 176.094 0.140 0.000 1.048 140 V CA -1.373 61.029 62.300 0.170 0.000 0.928 140 V CB 1.318 33.217 31.823 0.127 0.000 1.004 140 V HN 0.813 nan 8.190 nan 0.000 0.444 141 S N 3.098 118.873 115.700 0.124 0.000 2.560 141 S HA 0.146 4.616 4.470 -0.000 0.000 0.284 141 S C 1.167 175.825 174.600 0.097 0.000 1.327 141 S CA 0.169 58.432 58.200 0.104 0.000 1.055 141 S CB 0.478 63.733 63.200 0.092 0.000 0.868 141 S HN 1.049 nan 8.310 nan 0.000 0.506 142 R N 1.446 122.009 120.500 0.104 0.000 2.105 142 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 142 R C 0.246 176.613 176.300 0.113 0.000 1.135 142 R CA 1.604 57.773 56.100 0.114 0.000 0.967 142 R CB -0.567 29.827 30.300 0.156 0.000 0.861 142 R HN 0.538 nan 8.270 nan 0.000 0.442 143 D N 0.877 121.343 120.400 0.110 0.000 2.339 143 D HA 0.040 4.680 4.640 -0.000 0.000 0.217 143 D C 0.041 176.381 176.300 0.066 0.000 1.050 143 D CA 0.450 54.503 54.000 0.089 0.000 0.856 143 D CB 0.450 41.306 40.800 0.092 0.000 0.922 143 D HN 0.357 nan 8.370 nan 0.000 0.518 144 S N -0.865 114.875 115.700 0.067 0.000 2.687 144 S HA 0.511 4.980 4.470 -0.000 0.000 0.283 144 S C 1.430 176.061 174.600 0.051 0.000 1.170 144 S CA -0.237 57.997 58.200 0.058 0.000 1.008 144 S CB 1.609 64.848 63.200 0.065 0.000 1.026 144 S HN 0.108 nan 8.310 nan 0.000 0.541 145 E N 0.755 120.982 120.200 0.044 0.000 2.058 145 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 145 E C 2.253 178.877 176.600 0.040 0.000 0.997 145 E CA 2.134 58.556 56.400 0.037 0.000 0.801 145 E CB -2.040 27.679 29.700 0.032 0.000 0.746 145 E HN 0.997 nan 8.360 nan 0.000 0.450 146 E N 0.373 120.604 120.200 0.052 0.000 2.160 146 E HA 0.053 4.403 4.350 -0.000 0.000 0.195 146 E C 2.606 179.231 176.600 0.043 0.000 0.991 146 E CA 1.455 57.889 56.400 0.057 0.000 0.810 146 E CB -1.349 28.404 29.700 0.088 0.000 0.742 146 E HN 0.678 nan 8.360 nan 0.000 0.466 147 G N -0.302 108.526 108.800 0.047 0.000 2.418 147 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 147 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 147 G C 2.020 176.934 174.900 0.023 0.000 1.158 147 G CA 2.153 47.274 45.100 0.036 0.000 0.771 147 G HN 0.828 nan 8.290 nan 0.000 0.545 148 Q N -1.070 118.747 119.800 0.027 0.000 2.226 148 Q HA 0.056 4.395 4.340 -0.000 0.000 0.204 148 Q C 2.481 178.487 176.000 0.009 0.000 0.975 148 Q CA 2.282 58.098 55.803 0.021 0.000 0.866 148 Q CB -1.161 27.589 28.738 0.021 0.000 0.915 148 Q HN 0.761 nan 8.270 nan 0.000 0.440 149 Q N -0.777 119.027 119.800 0.006 0.000 2.432 149 Q HA 0.668 5.008 4.340 -0.000 0.000 0.205 149 Q C 1.439 177.426 176.000 -0.022 0.000 0.945 149 Q CA 0.990 56.790 55.803 -0.004 0.000 0.924 149 Q CB -0.167 28.572 28.738 0.001 0.000 1.016 149 Q HN 1.128 nan 8.270 nan 0.000 0.503 155 T N -0.338 114.209 114.554 -0.012 0.000 2.809 155 T HA 0.099 4.449 4.350 -0.000 0.000 0.260 155 T C 2.298 176.954 174.700 -0.073 0.000 1.039 155 T CA 2.809 64.870 62.100 -0.065 0.000 1.141 155 T CB -0.878 67.962 68.868 -0.047 0.000 0.869 155 T HN 0.984 nan 8.240 nan 0.000 0.437 156 N N 1.528 120.216 118.700 -0.019 0.000 2.272 156 N HA 0.042 4.782 4.740 -0.000 0.000 0.185 156 N C 1.922 177.455 175.510 0.038 0.000 1.014 156 N CA 2.079 55.140 53.050 0.019 0.000 0.870 156 N CB -1.492 37.011 38.487 0.026 0.000 0.975 156 N HN 0.776 nan 8.380 nan 0.000 0.433 157 D N -0.726 119.665 120.400 -0.015 0.000 2.347 157 D HA 0.116 4.756 4.640 -0.000 0.000 0.213 157 D C 1.080 177.306 176.300 -0.122 0.000 0.985 157 D CA 0.700 54.696 54.000 -0.006 0.000 0.879 157 D CB -0.215 40.573 40.800 -0.019 0.000 0.919 157 D HN 0.620 nan 8.370 nan 0.000 0.526 158 K N 0.820 121.003 120.400 -0.361 0.000 3.122 158 K HA 0.193 4.512 4.320 -0.000 0.000 0.193 158 K C 1.044 177.043 176.600 -1.001 0.000 1.141 158 K CA -0.662 54.976 56.287 -1.082 0.000 0.975 158 K CB 0.186 32.020 32.500 -1.109 0.000 1.173 158 K HN 0.622 nan 8.250 nan 0.000 0.546 159 W N 0.640 121.727 121.300 -0.354 0.000 2.361 159 W HA -0.264 4.396 4.660 -0.000 0.000 0.270 159 W C 0.564 177.068 176.519 -0.025 0.000 1.210 159 W CA 0.743 58.027 57.345 -0.101 0.000 1.174 159 W CB -0.943 28.554 29.460 0.062 0.000 1.131 159 W HN 0.501 nan 8.180 nan 0.000 0.575 160 W N 1.412 122.343 121.300 -0.615 0.000 2.576 160 W HA 0.379 5.039 4.660 -0.000 0.000 0.270 160 W C 0.660 177.057 176.519 -0.204 0.000 1.255 160 W CA -0.271 56.734 57.345 -0.567 0.000 1.314 160 W CB -1.262 27.639 29.460 -0.931 0.000 1.101 160 W HN -0.354 nan 8.180 nan 0.000 0.595 161 L N 3.032 123.958 121.223 -0.494 0.000 2.439 161 L HA 0.278 4.617 4.340 -0.000 0.000 0.269 161 L C -1.867 174.956 176.870 -0.079 0.000 1.179 161 L CA -2.114 52.578 54.840 -0.246 0.000 0.828 161 L CB -0.034 41.823 42.059 -0.338 0.000 1.106 161 L HN -0.358 nan 8.230 nan 0.000 0.467 162 P HA 0.174 nan 4.420 nan 0.000 0.276 162 P C -2.498 174.881 177.300 0.133 0.000 1.243 162 P CA -1.344 61.811 63.100 0.092 0.000 0.768 162 P CB 0.045 31.816 31.700 0.117 0.000 0.856 163 P HA -0.037 nan 4.420 nan 0.000 0.263 163 P C -0.103 177.135 177.300 -0.103 0.000 1.195 163 P CA 0.173 63.256 63.100 -0.028 0.000 0.762 163 P CB 0.316 31.990 31.700 -0.043 0.000 0.799 164 V N 2.786 122.537 119.914 -0.273 0.000 2.686 164 V HA 0.634 4.754 4.120 -0.000 0.000 0.295 164 V C 0.072 175.814 176.094 -0.586 0.000 1.057 164 V CA 0.048 61.956 62.300 -0.653 0.000 1.012 164 V CB 0.505 31.827 31.823 -0.835 0.000 1.006 164 V HN 0.624 nan 8.190 nan 0.000 0.477 165 K N 4.138 124.031 120.400 -0.844 0.000 2.350 165 K HA 0.968 5.287 4.320 -0.000 0.000 0.241 165 K C -0.715 175.193 176.600 -1.152 0.000 0.994 165 K CA -0.016 55.691 56.287 -0.967 0.000 0.839 165 K CB 1.505 33.390 32.500 -1.025 0.000 1.244 165 K HN 1.989 nan 8.250 nan 0.000 0.443 166 V N 0.538 119.973 119.914 -0.798 0.000 2.962 166 V HA 0.849 4.969 4.120 -0.000 0.000 0.313 166 V C -2.621 173.393 176.094 -0.134 0.000 1.099 166 V CA -2.666 59.395 62.300 -0.398 0.000 0.971 166 V CB 1.976 33.681 31.823 -0.198 0.000 1.028 166 V HN 0.702 nan 8.190 nan 0.000 0.430 167 P HA 0.185 nan 4.420 nan 0.000 0.265 167 P C -2.629 174.765 177.300 0.156 0.000 1.187 167 P CA -0.837 62.480 63.100 0.362 0.000 0.766 167 P CB -0.300 31.551 31.700 0.251 0.000 0.820 168 P HA 0.008 nan 4.420 nan 0.000 0.255 168 P C 0.587 177.913 177.300 0.044 0.000 1.173 168 P CA 1.150 64.292 63.100 0.069 0.000 0.780 168 P CB -0.460 31.283 31.700 0.072 0.000 0.758 169 G N 2.509 111.319 108.800 0.017 0.000 2.884 169 G HA2 0.282 4.242 3.960 -0.000 0.000 0.261 169 G HA3 0.282 4.242 3.960 -0.000 0.000 0.261 169 G C 0.338 175.247 174.900 0.014 0.000 1.025 169 G CA 0.091 45.197 45.100 0.010 0.000 1.228 169 G HN 0.892 nan 8.290 nan 0.000 0.558 170 G N 0.252 109.051 108.800 -0.002 0.000 2.682 170 G HA2 0.261 4.221 3.960 -0.000 0.000 0.256 170 G HA3 0.261 4.221 3.960 -0.000 0.000 0.256 170 G C 0.274 175.185 174.900 0.018 0.000 1.333 170 G CA 0.509 45.609 45.100 0.000 0.000 0.904 170 G HN 2.332 nan 8.290 nan 0.000 0.569 171 L N -4.033 117.205 121.223 0.025 0.000 2.415 171 L HA 0.916 5.256 4.340 -0.000 0.000 0.256 171 L C 0.635 177.532 176.870 0.045 0.000 1.010 171 L CA -0.481 54.389 54.840 0.050 0.000 0.826 171 L CB 1.414 43.515 42.059 0.069 0.000 1.405 171 L HN 1.994 nan 8.230 nan 0.000 0.410 172 S N 0.232 115.961 115.700 0.049 0.000 2.642 172 S HA 0.312 4.782 4.470 -0.000 0.000 0.308 172 S C 1.057 175.684 174.600 0.045 0.000 1.255 172 S CA 0.697 58.922 58.200 0.041 0.000 1.057 172 S CB 0.196 63.418 63.200 0.037 0.000 0.785 172 S HN 1.001 nan 8.310 nan 0.000 0.500 173 E N 3.348 123.574 120.200 0.042 0.000 2.472 173 E HA -0.005 4.345 4.350 -0.000 0.000 0.200 173 E C -0.243 176.388 176.600 0.052 0.000 1.046 173 E CA 1.118 57.549 56.400 0.052 0.000 0.871 173 E CB -1.373 28.355 29.700 0.047 0.000 0.806 173 E HN 0.773 nan 8.360 nan 0.000 0.533 174 P HA -0.039 nan 4.420 nan 0.000 0.218 174 P C 1.755 179.078 177.300 0.039 0.000 1.152 174 P CA 1.471 64.590 63.100 0.030 0.000 0.826 174 P CB 0.190 31.899 31.700 0.015 0.000 0.790 175 S N -0.732 114.996 115.700 0.047 0.000 2.406 175 S HA -0.069 4.401 4.470 -0.000 0.000 0.228 175 S C 2.204 176.852 174.600 0.080 0.000 1.020 175 S CA 0.552 58.792 58.200 0.066 0.000 0.965 175 S CB -0.488 62.757 63.200 0.074 0.000 0.798 175 S HN 0.008 nan 8.310 nan 0.000 0.488 176 R N 0.344 120.881 120.500 0.061 0.000 2.127 176 R HA 0.011 4.351 4.340 -0.000 0.000 0.217 176 R C 2.700 179.061 176.300 0.101 0.000 1.074 176 R CA 1.040 57.159 56.100 0.033 0.000 0.991 176 R CB -0.342 29.981 30.300 0.038 0.000 0.895 176 R HN 0.384 nan 8.270 nan 0.000 0.450 177 R N 1.302 121.882 120.500 0.133 0.000 2.080 177 R HA -0.198 4.142 4.340 -0.000 0.000 0.236 177 R C 2.155 178.571 176.300 0.192 0.000 1.137 177 R CA 2.149 58.357 56.100 0.180 0.000 0.943 177 R CB -1.539 28.827 30.300 0.109 0.000 0.846 177 R HN 0.529 nan 8.270 nan 0.000 0.431 178 M N 0.517 120.187 119.600 0.117 0.000 2.080 178 M HA 0.022 4.502 4.480 -0.000 0.000 0.260 178 M C 2.286 178.696 176.300 0.184 0.000 1.068 178 M CA 2.231 57.602 55.300 0.118 0.000 1.109 178 M CB -0.530 32.079 32.600 0.016 0.000 1.342 178 M HN 0.253 nan 8.290 nan 0.000 0.405 179 L N -1.094 120.202 121.223 0.122 0.000 2.013 179 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 179 L C 2.616 179.525 176.870 0.065 0.000 1.073 179 L CA 1.898 56.793 54.840 0.092 0.000 0.753 179 L CB -1.118 40.918 42.059 -0.037 0.000 0.890 179 L HN 0.365 nan 8.230 nan 0.000 0.432 180 Y N -1.290 119.070 120.300 0.100 0.000 2.151 180 Y HA -0.377 4.173 4.550 -0.000 0.000 0.284 180 Y C 2.482 178.429 175.900 0.079 0.000 1.166 180 Y CA 1.759 59.902 58.100 0.070 0.000 1.163 180 Y CB -0.448 38.049 38.460 0.062 0.000 0.974 180 Y HN 0.093 nan 8.280 nan 0.000 0.511 181 F N 0.854 120.904 119.950 0.167 0.000 2.216 181 F HA -0.272 4.255 4.527 -0.000 0.000 0.300 181 F C 2.186 178.030 175.800 0.073 0.000 1.085 181 F CA 1.411 59.468 58.000 0.094 0.000 1.326 181 F CB -0.130 38.904 39.000 0.057 0.000 1.027 181 F HN 0.055 nan 8.300 nan 0.000 0.497 182 Q N 0.558 120.475 119.800 0.195 0.000 2.123 182 Q HA -0.079 4.261 4.340 -0.000 0.000 0.196 182 Q C 2.567 178.584 176.000 0.029 0.000 0.958 182 Q CA 1.653 57.525 55.803 0.114 0.000 0.841 182 Q CB -0.926 27.954 28.738 0.238 0.000 0.915 182 Q HN 0.528 nan 8.270 nan 0.000 0.455 183 K N 1.567 121.995 120.400 0.047 0.000 2.113 183 K HA -0.220 4.099 4.320 -0.000 0.000 0.208 183 K C 1.621 178.204 176.600 -0.029 0.000 1.047 183 K CA 2.037 58.329 56.287 0.009 0.000 0.928 183 K CB -0.779 31.743 32.500 0.038 0.000 0.716 183 K HN 0.204 nan 8.250 nan 0.000 0.446 184 D N -0.763 119.598 120.400 -0.066 0.000 2.120 184 D HA 0.076 4.716 4.640 -0.000 0.000 0.202 184 D C 2.660 178.849 176.300 -0.185 0.000 0.972 184 D CA 1.685 55.607 54.000 -0.130 0.000 0.837 184 D CB -0.131 40.570 40.800 -0.165 0.000 0.989 184 D HN 0.501 nan 8.370 nan 0.000 0.469 185 S N -0.213 115.311 115.700 -0.292 0.000 2.392 185 S HA -0.175 4.295 4.470 -0.000 0.000 0.232 185 S C 2.103 176.632 174.600 -0.118 0.000 1.041 185 S CA 1.715 59.765 58.200 -0.251 0.000 1.026 185 S CB -0.600 62.454 63.200 -0.245 0.000 0.845 185 S HN 0.121 nan 8.310 nan 0.000 0.465 186 V N 0.627 120.490 119.914 -0.084 0.000 2.599 186 V HA -0.082 4.037 4.120 -0.000 0.000 0.245 186 V C 2.666 178.728 176.094 -0.053 0.000 1.046 186 V CA 1.794 64.061 62.300 -0.055 0.000 1.065 186 V CB -0.483 31.314 31.823 -0.043 0.000 0.703 186 V HN 0.586 nan 8.190 nan 0.000 0.464 187 T N -0.080 114.441 114.554 -0.054 0.000 2.759 187 T HA -0.251 4.099 4.350 -0.000 0.000 0.269 187 T C 2.187 176.866 174.700 -0.035 0.000 1.042 187 T CA 2.152 64.230 62.100 -0.037 0.000 1.140 187 T CB -0.312 68.534 68.868 -0.037 0.000 0.864 187 T HN 0.682 nan 8.240 nan 0.000 0.455 188 Q N 0.508 120.277 119.800 -0.051 0.000 2.119 188 Q HA -0.009 4.331 4.340 -0.000 0.000 0.201 188 Q C 2.604 178.583 176.000 -0.036 0.000 0.972 188 Q CA 1.513 57.289 55.803 -0.045 0.000 0.847 188 Q CB -1.226 27.476 28.738 -0.060 0.000 0.903 188 Q HN 0.520 nan 8.270 nan 0.000 0.433 189 V N 1.036 120.926 119.914 -0.040 0.000 2.343 189 V HA -0.363 3.757 4.120 -0.000 0.000 0.247 189 V C 2.711 178.785 176.094 -0.033 0.000 1.051 189 V CA 2.335 64.614 62.300 -0.036 0.000 1.036 189 V CB -0.515 31.284 31.823 -0.040 0.000 0.654 189 V HN 0.835 nan 8.190 nan 0.000 0.451 190 Q N 0.570 120.354 119.800 -0.027 0.000 2.061 190 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 190 Q C 2.400 178.395 176.000 -0.009 0.000 0.984 190 Q CA 2.700 58.496 55.803 -0.012 0.000 0.846 190 Q CB -0.230 28.518 28.738 0.018 0.000 0.902 190 Q HN 0.662 nan 8.270 nan 0.000 0.421 191 K N 0.328 120.723 120.400 -0.008 0.000 2.097 191 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 191 K C 2.026 178.621 176.600 -0.009 0.000 1.049 191 K CA 1.458 57.742 56.287 -0.005 0.000 0.933 191 K CB -1.261 31.234 32.500 -0.007 0.000 0.717 191 K HN 0.522 nan 8.250 nan 0.000 0.442 192 A N 1.061 123.872 122.820 -0.014 0.000 1.908 192 A HA 0.192 4.512 4.320 -0.000 0.000 0.218 192 A C 2.797 180.370 177.584 -0.017 0.000 1.181 192 A CA 2.308 54.337 52.037 -0.014 0.000 0.627 192 A CB -0.859 18.130 19.000 -0.017 0.000 0.818 192 A HN 0.894 nan 8.150 nan 0.000 0.445 193 A N -0.690 122.113 122.820 -0.028 0.000 1.855 193 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 193 A C 2.267 179.837 177.584 -0.023 0.000 1.191 193 A CA 1.697 53.709 52.037 -0.040 0.000 0.613 193 A CB -0.571 18.393 19.000 -0.060 0.000 0.829 193 A HN 0.496 nan 8.150 nan 0.000 0.442 194 M N -0.399 119.192 119.600 -0.015 0.000 2.106 194 M HA -0.241 4.239 4.480 -0.000 0.000 0.259 194 M C 2.496 178.796 176.300 0.001 0.000 1.068 194 M CA 1.590 56.887 55.300 -0.005 0.000 1.100 194 M CB -0.533 32.066 32.600 -0.000 0.000 1.351 194 M HN 0.524 nan 8.290 nan 0.000 0.404 195 A N 0.425 123.245 122.820 0.001 0.000 1.933 195 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 195 A C 2.004 179.592 177.584 0.008 0.000 1.175 195 A CA 1.392 53.432 52.037 0.005 0.000 0.628 195 A CB -0.778 18.225 19.000 0.005 0.000 0.814 195 A HN 0.488 nan 8.150 nan 0.000 0.444 196 I N -0.538 120.035 120.570 0.005 0.000 2.233 196 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 196 I C 2.492 178.618 176.117 0.016 0.000 1.093 196 I CA 1.194 62.501 61.300 0.012 0.000 1.380 196 I CB -0.548 37.459 38.000 0.010 0.000 1.067 196 I HN 0.435 nan 8.210 nan 0.000 0.413 197 N N 1.495 120.202 118.700 0.011 0.000 2.060 197 N HA -0.254 4.486 4.740 -0.000 0.000 0.195 197 N C 1.921 177.440 175.510 0.014 0.000 1.028 197 N CA 2.036 55.095 53.050 0.015 0.000 0.861 197 N CB 0.031 38.523 38.487 0.008 0.000 1.029 197 N HN 0.373 nan 8.380 nan 0.000 0.428 198 A N 0.871 123.698 122.820 0.012 0.000 1.873 198 A HA -0.250 4.069 4.320 -0.000 0.000 0.218 198 A C 2.197 179.789 177.584 0.013 0.000 1.193 198 A CA 1.992 54.037 52.037 0.012 0.000 0.629 198 A CB -1.056 17.952 19.000 0.014 0.000 0.826 198 A HN 0.450 nan 8.150 nan 0.000 0.447 199 Q N 0.217 120.026 119.800 0.016 0.000 2.014 199 Q HA -0.168 4.171 4.340 -0.000 0.000 0.207 199 Q C 2.000 178.011 176.000 0.018 0.000 0.993 199 Q CA 2.987 58.801 55.803 0.017 0.000 0.850 199 Q CB -1.009 27.741 28.738 0.020 0.000 0.916 199 Q HN 0.532 nan 8.270 nan 0.000 0.417 200 V N 0.050 119.977 119.914 0.022 0.000 2.252 200 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 200 V C 2.462 178.566 176.094 0.017 0.000 1.056 200 V CA 2.214 64.529 62.300 0.024 0.000 1.022 200 V CB -1.207 30.635 31.823 0.033 0.000 0.641 200 V HN 0.370 nan 8.190 nan 0.000 0.445 201 L N 1.669 122.899 121.223 0.012 0.000 2.127 201 L HA -0.171 4.168 4.340 -0.000 0.000 0.211 201 L C 2.788 179.654 176.870 -0.007 0.000 1.089 201 L CA 1.901 56.741 54.840 0.001 0.000 0.757 201 L CB -0.734 41.322 42.059 -0.004 0.000 0.899 201 L HN 0.638 nan 8.230 nan 0.000 0.434 202 S N -1.093 114.607 115.700 -0.001 0.000 2.453 202 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 202 S C 1.415 176.015 174.600 0.001 0.000 1.005 202 S CA 0.572 58.770 58.200 -0.003 0.000 0.949 202 S CB -0.193 63.009 63.200 0.004 0.000 0.774 202 S HN 0.518 nan 8.310 nan 0.000 0.510 203 E N 0.145 120.349 120.200 0.007 0.000 2.444 203 E HA 0.336 4.686 4.350 -0.000 0.000 0.191 203 E C -0.177 176.430 176.600 0.011 0.000 1.041 203 E CA -0.282 56.125 56.400 0.011 0.000 0.883 203 E CB 0.098 29.809 29.700 0.018 0.000 1.024 203 E HN 0.511 nan 8.360 nan 0.000 0.470 204 M N 1.056 120.658 119.600 0.004 0.000 2.291 204 M HA 0.114 4.594 4.480 -0.000 0.000 0.324 204 M C 0.158 176.456 176.300 -0.002 0.000 1.148 204 M CA -0.060 55.243 55.300 0.006 0.000 1.104 204 M CB 1.170 33.773 32.600 0.004 0.000 1.483 204 M HN -0.135 nan 8.290 nan 0.000 0.467 205 E N 1.992 122.197 120.200 0.007 0.000 2.331 205 E HA 0.261 4.610 4.350 -0.000 0.000 0.272 205 E C -1.193 175.402 176.600 -0.007 0.000 1.036 205 E CA -0.421 55.982 56.400 0.006 0.000 0.864 205 E CB 0.749 30.460 29.700 0.019 0.000 1.035 205 E HN 0.506 nan 8.360 nan 0.000 0.408 206 I N 5.577 126.137 120.570 -0.016 0.000 2.337 206 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 206 I C -2.003 174.112 176.117 -0.003 0.000 1.046 206 I CA -1.993 59.284 61.300 -0.038 0.000 1.324 206 I CB 0.487 38.470 38.000 -0.027 0.000 1.409 206 I HN 0.252 nan 8.210 nan 0.000 0.494 207 P HA 0.102 nan 4.420 nan 0.000 0.264 207 P C 0.971 178.236 177.300 -0.059 0.000 1.193 207 P CA 0.233 63.312 63.100 -0.035 0.000 0.763 207 P CB 0.603 32.294 31.700 -0.014 0.000 0.810 208 E N 2.248 122.375 120.200 -0.121 0.000 2.114 208 E HA -0.287 4.062 4.350 -0.000 0.000 0.199 208 E C 1.867 178.378 176.600 -0.148 0.000 1.008 208 E CA 2.498 58.829 56.400 -0.114 0.000 0.810 208 E CB -1.622 28.006 29.700 -0.120 0.000 0.739 208 E HN 0.613 nan 8.360 nan 0.000 0.456 209 S N -0.527 114.991 115.700 -0.303 0.000 2.359 209 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 209 S C 2.110 176.657 174.600 -0.087 0.000 1.035 209 S CA 1.462 59.509 58.200 -0.254 0.000 1.018 209 S CB -0.828 62.105 63.200 -0.444 0.000 0.876 209 S HN 0.711 nan 8.310 nan 0.000 0.448 210 Y N 3.256 123.475 120.300 -0.134 0.000 2.097 210 Y HA -0.169 4.380 4.550 -0.000 0.000 0.282 210 Y C 2.195 178.062 175.900 -0.055 0.000 1.152 210 Y CA 1.616 59.682 58.100 -0.057 0.000 1.136 210 Y CB -0.440 38.005 38.460 -0.025 0.000 0.975 210 Y HN 0.126 nan 8.280 nan 0.000 0.498 211 I N 0.421 121.032 120.570 0.067 0.000 2.087 211 I HA -0.385 3.785 4.170 -0.000 0.000 0.240 211 I C 1.965 178.017 176.117 -0.109 0.000 1.054 211 I CA 2.084 63.370 61.300 -0.023 0.000 1.311 211 I CB -1.486 36.523 38.000 0.015 0.000 1.024 211 I HN 0.283 nan 8.210 nan 0.000 0.402 212 D N 1.311 121.657 120.400 -0.091 0.000 2.158 212 D HA -0.160 4.479 4.640 -0.000 0.000 0.197 212 D C 2.311 178.541 176.300 -0.117 0.000 0.995 212 D CA 1.919 55.864 54.000 -0.091 0.000 0.846 212 D CB -0.225 40.527 40.800 -0.080 0.000 0.941 212 D HN 0.523 nan 8.370 nan 0.000 0.456 213 S N -0.148 115.454 115.700 -0.164 0.000 2.607 213 S HA 0.096 4.566 4.470 -0.000 0.000 0.224 213 S C 1.069 175.535 174.600 -0.223 0.000 0.969 213 S CA 0.093 58.188 58.200 -0.176 0.000 0.927 213 S CB -0.301 62.793 63.200 -0.176 0.000 0.772 213 S HN 0.080 nan 8.310 nan 0.000 0.533 214 L N 1.895 122.963 121.223 -0.258 0.000 2.417 214 L HA 0.293 4.633 4.340 -0.000 0.000 0.268 214 L C -1.885 174.898 176.870 -0.145 0.000 1.158 214 L CA -1.825 52.866 54.840 -0.248 0.000 0.819 214 L CB 0.619 42.540 42.059 -0.230 0.000 1.112 214 L HN 0.131 nan 8.230 nan 0.000 0.458 215 P HA 0.200 nan 4.420 nan 0.000 0.286 215 P C 0.452 177.715 177.300 -0.060 0.000 1.293 215 P CA -0.410 62.642 63.100 -0.080 0.000 0.770 215 P CB 0.466 32.124 31.700 -0.070 0.000 1.206 216 K N -0.401 119.974 120.400 -0.042 0.000 2.148 216 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 216 K C 0.878 177.475 176.600 -0.007 0.000 1.050 216 K CA 2.055 58.328 56.287 -0.025 0.000 0.942 216 K CB -1.206 31.281 32.500 -0.021 0.000 0.724 216 K HN 0.907 nan 8.250 nan 0.000 0.446 217 N N -4.884 113.813 118.700 -0.005 0.000 2.859 217 N HA 0.375 5.115 4.740 -0.000 0.000 0.250 217 N C 0.986 176.526 175.510 0.051 0.000 1.341 217 N CA 0.014 53.088 53.050 0.040 0.000 0.881 217 N CB 0.799 39.301 38.487 0.024 0.000 1.516 217 N HN -0.022 nan 8.380 nan 0.000 0.503 218 G N -0.367 108.554 108.800 0.202 0.000 2.469 218 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 218 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 218 G C 1.479 176.499 174.900 0.201 0.000 1.150 218 G CA 1.841 47.117 45.100 0.293 0.000 0.763 218 G HN 0.939 nan 8.290 nan 0.000 0.561 219 R N 0.209 120.663 120.500 -0.077 0.000 2.357 219 R HA 0.544 4.884 4.340 -0.000 0.000 0.202 219 R C 2.406 178.657 176.300 -0.081 0.000 1.047 219 R CA 1.772 57.705 56.100 -0.279 0.000 1.034 219 R CB -0.816 29.063 30.300 -0.702 0.000 0.875 219 R HN 0.606 nan 8.270 nan 0.000 0.473 220 A N 0.157 122.955 122.820 -0.037 0.000 1.942 220 A HA 0.066 4.386 4.320 -0.000 0.000 0.209 220 A C 2.492 180.069 177.584 -0.011 0.000 1.214 220 A CA 1.267 53.286 52.037 -0.028 0.000 0.686 220 A CB -0.107 18.871 19.000 -0.037 0.000 0.871 220 A HN 0.601 nan 8.150 nan 0.000 0.460 221 S N 0.693 116.384 115.700 -0.014 0.000 2.345 221 S HA -0.057 4.413 4.470 -0.000 0.000 0.219 221 S C 1.805 176.420 174.600 0.025 0.000 1.031 221 S CA 1.434 59.623 58.200 -0.019 0.000 0.984 221 S CB -0.719 62.443 63.200 -0.063 0.000 0.874 221 S HN 0.351 nan 8.310 nan 0.000 0.451 222 L N 1.647 122.915 121.223 0.076 0.000 2.156 222 L HA 0.219 4.559 4.340 -0.000 0.000 0.208 222 L C 1.562 178.510 176.870 0.130 0.000 1.095 222 L CA 0.559 55.480 54.840 0.137 0.000 0.770 222 L CB -1.431 40.778 42.059 0.249 0.000 0.914 222 L HN 0.653 nan 8.230 nan 0.000 0.439 223 G N 0.041 108.904 108.800 0.106 0.000 2.880 223 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.617 223 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.617 223 G C -0.115 174.866 174.900 0.135 0.000 1.493 223 G CA -0.053 45.095 45.100 0.080 0.000 0.916 223 G HN 0.174 nan 8.290 nan 0.000 0.553 224 D N -0.394 120.065 120.400 0.098 0.000 2.234 224 D HA 0.005 4.644 4.640 -0.000 0.000 0.205 224 D C 2.508 178.913 176.300 0.174 0.000 0.962 224 D CA 1.488 55.566 54.000 0.129 0.000 0.855 224 D CB -0.017 40.824 40.800 0.068 0.000 0.951 224 D HN 0.414 nan 8.370 nan 0.000 0.500 225 S N 0.246 116.022 115.700 0.126 0.000 2.344 225 S HA -0.088 4.381 4.470 -0.000 0.000 0.217 225 S C 2.067 176.756 174.600 0.148 0.000 1.033 225 S CA 0.690 58.956 58.200 0.110 0.000 1.017 225 S CB -0.293 62.947 63.200 0.066 0.000 0.941 225 S HN 0.155 nan 8.310 nan 0.000 0.430 226 I N 0.225 120.895 120.570 0.167 0.000 2.423 226 I HA -0.156 4.014 4.170 -0.000 0.000 0.254 226 I C 2.235 178.516 176.117 0.273 0.000 1.151 226 I CA 1.419 62.860 61.300 0.235 0.000 1.421 226 I CB -0.437 37.705 38.000 0.236 0.000 1.079 226 I HN 0.432 nan 8.210 nan 0.000 0.431 227 Y N 2.179 122.565 120.300 0.143 0.000 2.242 227 Y HA -0.288 4.262 4.550 -0.000 0.000 0.291 227 Y C 2.676 178.629 175.900 0.089 0.000 1.137 227 Y CA 2.292 60.474 58.100 0.137 0.000 1.181 227 Y CB -0.370 38.176 38.460 0.143 0.000 0.989 227 Y HN 0.078 nan 8.280 nan 0.000 0.527 228 K N -0.490 120.019 120.400 0.181 0.000 2.148 228 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 228 K C 2.164 178.779 176.600 0.025 0.000 1.050 228 K CA 1.764 58.104 56.287 0.089 0.000 0.942 228 K CB -1.177 31.394 32.500 0.118 0.000 0.724 228 K HN 0.438 nan 8.250 nan 0.000 0.446 229 S N -0.316 115.452 115.700 0.113 0.000 2.377 229 S HA 0.056 4.526 4.470 -0.000 0.000 0.223 229 S C 2.233 176.953 174.600 0.199 0.000 1.030 229 S CA 1.138 59.478 58.200 0.234 0.000 0.970 229 S CB -0.158 63.312 63.200 0.449 0.000 0.830 229 S HN 0.758 nan 8.310 nan 0.000 0.473 230 I N 0.989 121.543 120.570 -0.026 0.000 3.680 230 I HA 0.552 4.722 4.170 -0.000 0.000 0.306 230 I C 1.741 177.346 176.117 -0.852 0.000 1.260 230 I CA 1.390 62.437 61.300 -0.421 0.000 1.201 230 I CB -2.097 35.663 38.000 -0.401 0.000 1.009 230 I HN 0.499 nan 8.210 nan 0.000 0.467 231 T N -1.806 112.366 114.554 -0.636 0.000 3.087 231 T HA 0.420 4.770 4.350 -0.000 0.000 0.283 231 T C 0.753 175.263 174.700 -0.318 0.000 0.956 231 T CA -0.040 61.584 62.100 -0.793 0.000 0.894 231 T CB 0.118 68.520 68.868 -0.777 0.000 1.160 231 T HN 0.577 nan 8.240 nan 0.000 0.532 232 E N 0.549 120.658 120.200 -0.152 0.000 2.385 232 E HA 0.515 4.865 4.350 -0.000 0.000 0.254 232 E C 1.760 178.349 176.600 -0.018 0.000 1.228 232 E CA 0.408 56.785 56.400 -0.038 0.000 0.956 232 E CB 0.544 30.256 29.700 0.020 0.000 1.116 232 E HN 0.367 nan 8.360 nan 0.000 0.507 233 E N 0.257 120.465 120.200 0.014 0.000 2.006 233 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 233 E C 1.038 177.663 176.600 0.041 0.000 0.993 233 E CA 1.644 58.057 56.400 0.022 0.000 0.808 233 E CB -1.271 28.443 29.700 0.023 0.000 0.764 233 E HN 0.509 nan 8.360 nan 0.000 0.449 234 W N -1.227 120.105 121.300 0.053 0.000 2.034 234 W HA 0.594 5.254 4.660 -0.000 0.000 0.357 234 W C 0.127 176.746 176.519 0.167 0.000 1.326 234 W CA -0.095 57.296 57.345 0.076 0.000 1.318 234 W CB -0.359 29.127 29.460 0.044 0.000 1.193 234 W HN 0.721 nan 8.180 nan 0.000 0.620 235 F N 2.265 122.198 119.950 -0.029 0.000 2.680 235 F HA 0.418 4.945 4.527 -0.000 0.000 0.315 235 F C -1.591 174.198 175.800 -0.018 0.000 1.099 235 F CA -0.684 57.296 58.000 -0.034 0.000 1.033 235 F CB 1.747 40.694 39.000 -0.088 0.000 1.285 235 F HN 0.540 nan 8.300 nan 0.000 0.457 236 D N 7.637 127.641 120.400 -0.661 0.000 2.763 236 D HA 0.406 5.045 4.640 -0.000 0.000 0.235 236 D C -2.365 173.589 176.300 -0.576 0.000 1.334 236 D CA -2.010 51.750 54.000 -0.401 0.000 0.950 236 D CB 2.730 43.434 40.800 -0.160 0.000 1.433 236 D HN 0.179 nan 8.370 nan 0.000 0.580 237 P HA -0.136 nan 4.420 nan 0.000 0.222 237 P C 0.958 178.254 177.300 -0.006 0.000 1.147 237 P CA 0.703 63.710 63.100 -0.155 0.000 0.790 237 P CB 0.655 32.431 31.700 0.128 0.000 0.780 238 E N 0.889 121.069 120.200 -0.034 0.000 2.031 238 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 238 E C 2.705 179.303 176.600 -0.004 0.000 0.994 238 E CA 2.388 58.789 56.400 0.002 0.000 0.800 238 E CB -1.385 28.308 29.700 -0.012 0.000 0.752 238 E HN 0.240 nan 8.360 nan 0.000 0.447 239 Q N 0.156 119.923 119.800 -0.055 0.000 2.050 239 Q HA -0.156 4.183 4.340 -0.000 0.000 0.202 239 Q C 2.279 178.256 176.000 -0.037 0.000 0.980 239 Q CA 1.867 57.635 55.803 -0.057 0.000 0.840 239 Q CB -1.467 27.220 28.738 -0.086 0.000 0.898 239 Q HN 0.495 nan 8.270 nan 0.000 0.424 240 F N 0.724 120.535 119.950 -0.232 0.000 2.063 240 F HA -0.279 4.248 4.527 -0.000 0.000 0.297 240 F C 2.044 177.811 175.800 -0.056 0.000 1.099 240 F CA 2.384 60.278 58.000 -0.177 0.000 1.220 240 F CB -0.310 38.553 39.000 -0.229 0.000 0.972 240 F HN 0.265 nan 8.300 nan 0.000 0.487 241 L N -0.499 120.744 121.223 0.032 0.000 2.131 241 L HA -0.053 4.287 4.340 -0.000 0.000 0.206 241 L C 2.641 179.477 176.870 -0.056 0.000 1.087 241 L CA 0.926 55.751 54.840 -0.025 0.000 0.767 241 L CB -0.871 41.285 42.059 0.161 0.000 0.917 241 L HN 0.237 nan 8.230 nan 0.000 0.441 242 A N -0.881 121.918 122.820 -0.034 0.000 2.225 242 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 242 A C 2.080 179.623 177.584 -0.068 0.000 1.164 242 A CA 1.187 53.203 52.037 -0.035 0.000 0.710 242 A CB -0.279 18.705 19.000 -0.026 0.000 0.780 242 A HN 0.332 nan 8.150 nan 0.000 0.473 243 M N -0.684 118.840 119.600 -0.126 0.000 2.371 243 M HA 0.335 4.815 4.480 -0.000 0.000 0.246 243 M C -0.220 175.982 176.300 -0.163 0.000 1.103 243 M CA 0.531 55.748 55.300 -0.139 0.000 1.010 243 M CB -0.271 32.234 32.600 -0.158 0.000 1.457 243 M HN 0.237 nan 8.290 nan 0.000 0.486 244 L N -0.425 120.691 121.223 -0.179 0.000 2.319 244 L HA 0.417 4.757 4.340 -0.000 0.000 0.267 244 L C 0.066 176.886 176.870 -0.084 0.000 1.011 244 L CA -0.952 53.792 54.840 -0.159 0.000 0.818 244 L CB 1.565 43.487 42.059 -0.228 0.000 1.316 244 L HN -0.128 nan 8.230 nan 0.000 0.432 245 D N 2.792 123.154 120.400 -0.064 0.000 2.338 245 D HA 0.158 4.798 4.640 -0.000 0.000 0.255 245 D C 0.014 176.292 176.300 -0.037 0.000 1.237 245 D CA 0.074 54.052 54.000 -0.038 0.000 0.883 245 D CB 0.930 41.712 40.800 -0.030 0.000 1.087 245 D HN 0.327 nan 8.370 nan 0.000 0.485 246 M N 2.804 122.395 119.600 -0.014 0.000 2.692 246 M HA 0.005 4.485 4.480 -0.000 0.000 0.372 246 M C 1.606 177.911 176.300 0.008 0.000 1.192 246 M CA -0.222 55.065 55.300 -0.022 0.000 0.928 246 M CB 0.059 32.692 32.600 0.056 0.000 1.366 246 M HN 0.289 nan 8.290 nan 0.000 0.517 247 S N 0.539 116.241 115.700 0.003 0.000 2.368 247 S HA -0.061 4.409 4.470 -0.000 0.000 0.225 247 S C 1.210 175.809 174.600 -0.001 0.000 1.030 247 S CA 1.366 59.573 58.200 0.012 0.000 0.999 247 S CB -0.756 62.444 63.200 -0.001 0.000 0.844 247 S HN 0.595 nan 8.310 nan 0.000 0.459 248 T N -1.507 113.028 114.554 -0.031 0.000 2.944 248 T HA 0.481 4.830 4.350 -0.000 0.000 0.284 248 T C 0.574 175.227 174.700 -0.078 0.000 1.010 248 T CA -0.757 61.309 62.100 -0.057 0.000 1.025 248 T CB 1.744 70.567 68.868 -0.075 0.000 1.079 248 T HN 0.205 nan 8.240 nan 0.000 0.516 249 E N -0.597 119.555 120.200 -0.080 0.000 2.150 249 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 249 E C 1.548 178.174 176.600 0.044 0.000 0.985 249 E CA 0.809 57.176 56.400 -0.054 0.000 0.814 249 E CB -0.058 29.632 29.700 -0.017 0.000 0.752 249 E HN 0.685 nan 8.360 nan 0.000 0.466 250 H N 0.483 119.516 119.070 -0.062 0.000 2.389 250 H HA -0.021 4.535 4.556 -0.000 0.000 0.299 250 H C 1.829 177.117 175.328 -0.067 0.000 1.081 250 H CA 1.007 57.023 56.048 -0.052 0.000 1.345 250 H CB 0.045 29.789 29.762 -0.032 0.000 1.393 250 H HN 0.070 nan 8.280 nan 0.000 0.520 251 K N -0.183 120.242 120.400 0.042 0.000 2.103 251 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 251 K C 2.156 178.711 176.600 -0.074 0.000 1.052 251 K CA 0.769 57.047 56.287 -0.016 0.000 0.945 251 K CB 0.168 32.650 32.500 -0.030 0.000 0.722 251 K HN 0.012 nan 8.250 nan 0.000 0.443 252 V N 1.434 121.253 119.914 -0.159 0.000 2.358 252 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 252 V C 2.091 178.089 176.094 -0.159 0.000 1.047 252 V CA 1.276 63.411 62.300 -0.275 0.000 1.035 252 V CB -0.232 31.207 31.823 -0.640 0.000 0.658 252 V HN 0.236 nan 8.190 nan 0.000 0.452 253 L N 0.564 121.725 121.223 -0.103 0.000 2.141 253 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 253 L C 2.103 178.955 176.870 -0.030 0.000 1.094 253 L CA 2.314 57.122 54.840 -0.052 0.000 0.763 253 L CB -0.544 41.500 42.059 -0.025 0.000 0.908 253 L HN 0.473 nan 8.230 nan 0.000 0.437 254 D N -1.008 119.376 120.400 -0.026 0.000 2.117 254 D HA -0.250 4.389 4.640 -0.000 0.000 0.197 254 D C 2.156 178.456 176.300 0.000 0.000 0.987 254 D CA 1.391 55.383 54.000 -0.014 0.000 0.829 254 D CB -0.105 40.689 40.800 -0.010 0.000 0.961 254 D HN 0.278 nan 8.370 nan 0.000 0.460 255 L N 0.720 121.942 121.223 -0.002 0.000 2.012 255 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 255 L C 2.284 179.178 176.870 0.041 0.000 1.073 255 L CA 1.942 56.800 54.840 0.030 0.000 0.748 255 L CB -0.624 41.456 42.059 0.035 0.000 0.891 255 L HN -0.029 nan 8.230 nan 0.000 0.431 256 K N -0.632 119.780 120.400 0.019 0.000 2.113 256 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 256 K C 1.935 178.553 176.600 0.030 0.000 1.047 256 K CA 1.828 58.131 56.287 0.027 0.000 0.928 256 K CB -0.160 32.347 32.500 0.011 0.000 0.716 256 K HN 0.368 nan 8.250 nan 0.000 0.446 257 N N 0.428 119.143 118.700 0.025 0.000 2.244 257 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 257 N C 1.585 177.119 175.510 0.039 0.000 1.016 257 N CA 1.019 54.093 53.050 0.040 0.000 0.866 257 N CB 0.004 38.512 38.487 0.035 0.000 0.980 257 N HN 0.244 nan 8.380 nan 0.000 0.430 258 R N -0.149 120.369 120.500 0.029 0.000 2.093 258 R HA 0.119 4.459 4.340 -0.000 0.000 0.224 258 R C 1.874 178.177 176.300 0.005 0.000 1.101 258 R CA 0.519 56.631 56.100 0.020 0.000 0.979 258 R CB -0.111 30.211 30.300 0.036 0.000 0.877 258 R HN 0.089 nan 8.270 nan 0.000 0.441 259 I N 1.107 121.692 120.570 0.025 0.000 2.163 259 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 259 I C 2.109 178.203 176.117 -0.039 0.000 1.081 259 I CA 1.522 62.824 61.300 0.002 0.000 1.353 259 I CB -0.300 37.728 38.000 0.047 0.000 1.054 259 I HN 0.122 nan 8.210 nan 0.000 0.407 260 E N 0.232 120.432 120.200 -0.001 0.000 2.097 260 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 260 E C 2.307 178.916 176.600 0.014 0.000 1.000 260 E CA 1.424 57.826 56.400 0.004 0.000 0.804 260 E CB -0.212 29.502 29.700 0.023 0.000 0.740 260 E HN 0.539 nan 8.360 nan 0.000 0.454 261 A N 0.482 123.323 122.820 0.034 0.000 1.877 261 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 261 A C 2.317 179.809 177.584 -0.154 0.000 1.186 261 A CA 1.854 53.905 52.037 0.025 0.000 0.620 261 A CB -0.554 18.430 19.000 -0.028 0.000 0.822 261 A HN 0.206 nan 8.150 nan 0.000 0.443 262 S N -0.081 115.440 115.700 -0.298 0.000 2.351 262 S HA -0.183 4.286 4.470 -0.000 0.000 0.220 262 S C 1.890 175.997 174.600 -0.821 0.000 1.035 262 S CA 1.561 59.334 58.200 -0.713 0.000 1.031 262 S CB -0.929 61.776 63.200 -0.824 0.000 0.928 262 S HN 0.339 nan 8.310 nan 0.000 0.433 263 V N 1.383 121.025 119.914 -0.454 0.000 2.277 263 V HA -0.199 3.921 4.120 -0.000 0.000 0.253 263 V C 2.307 178.352 176.094 -0.082 0.000 1.067 263 V CA 2.003 64.207 62.300 -0.159 0.000 1.047 263 V CB -0.826 30.977 31.823 -0.032 0.000 0.649 263 V HN 0.435 nan 8.190 nan 0.000 0.447 264 V N -0.914 118.953 119.914 -0.078 0.000 2.809 264 V HA -0.139 3.981 4.120 -0.000 0.000 0.256 264 V C 1.946 178.038 176.094 -0.004 0.000 1.080 264 V CA 1.761 64.065 62.300 0.007 0.000 1.102 264 V CB -0.110 31.772 31.823 0.098 0.000 0.705 264 V HN 0.487 nan 8.190 nan 0.000 0.475 265 I N -1.401 119.103 120.570 -0.111 0.000 2.333 265 I HA -0.141 4.029 4.170 -0.000 0.000 0.246 265 I C 2.191 178.358 176.117 0.083 0.000 1.106 265 I CA 1.337 62.593 61.300 -0.073 0.000 1.411 265 I CB -0.326 37.553 38.000 -0.201 0.000 1.082 265 I HN 0.381 nan 8.210 nan 0.000 0.420 266 W N 1.237 122.560 121.300 0.038 0.000 2.518 266 W HA -0.025 4.635 4.660 -0.001 0.000 0.273 266 W C 2.389 178.911 176.519 0.005 0.000 1.247 266 W CA 0.996 58.351 57.345 0.017 0.000 1.288 266 W CB -0.912 28.560 29.460 0.019 0.000 1.107 266 W HN 0.016 nan 8.180 nan 0.000 0.586 267 K N 1.676 122.208 120.400 0.220 0.000 2.665 267 K HA 0.192 4.512 4.320 -0.000 0.000 0.214 267 K C 0.551 177.204 176.600 0.089 0.000 1.032 267 K CA 0.363 56.726 56.287 0.125 0.000 1.198 267 K CB -1.050 31.507 32.500 0.095 0.000 0.941 267 K HN 0.503 nan 8.250 nan 0.000 0.491 289 E N 1.301 121.325 120.200 -0.293 0.000 2.427 289 E HA 0.377 4.727 4.350 -0.000 0.000 0.196 289 E C 1.925 178.450 176.600 -0.124 0.000 1.028 289 E CA 1.338 57.630 56.400 -0.181 0.000 0.864 289 E CB -0.506 29.140 29.700 -0.090 0.000 0.813 289 E HN 0.821 nan 8.360 nan 0.000 0.514 290 L N 0.043 121.197 121.223 -0.115 0.000 1.965 290 L HA -0.219 4.121 4.340 -0.000 0.000 0.226 290 L C 2.242 179.155 176.870 0.073 0.000 1.083 290 L CA 2.678 57.517 54.840 -0.003 0.000 0.790 290 L CB -0.711 41.389 42.059 0.069 0.000 0.898 290 L HN 0.368 nan 8.230 nan 0.000 0.439 291 F N 0.475 120.202 119.950 -0.371 0.000 2.021 291 F HA -0.315 4.212 4.527 -0.000 0.000 0.297 291 F C 2.670 178.379 175.800 -0.151 0.000 1.152 291 F CA 1.707 59.460 58.000 -0.411 0.000 1.201 291 F CB -1.679 36.822 39.000 -0.832 0.000 0.951 291 F HN 0.383 nan 8.300 nan 0.000 0.504 292 E N 0.198 120.487 120.200 0.149 0.000 2.149 292 E HA -0.380 3.970 4.350 -0.000 0.000 0.215 292 E C 2.314 179.010 176.600 0.160 0.000 1.055 292 E CA 2.680 59.292 56.400 0.354 0.000 0.870 292 E CB -0.277 29.585 29.700 0.269 0.000 0.764 292 E HN 0.472 nan 8.360 nan 0.000 0.463 293 E N 0.784 121.018 120.200 0.057 0.000 2.070 293 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 293 E C 1.960 178.547 176.600 -0.021 0.000 1.004 293 E CA 1.874 58.283 56.400 0.016 0.000 0.805 293 E CB -0.755 28.941 29.700 -0.007 0.000 0.744 293 E HN 0.487 nan 8.360 nan 0.000 0.451 294 R N -0.103 120.332 120.500 -0.109 0.000 2.075 294 R HA 0.142 4.482 4.340 -0.000 0.000 0.232 294 R C 2.861 179.065 176.300 -0.161 0.000 1.126 294 R CA 1.124 57.068 56.100 -0.261 0.000 0.963 294 R CB -0.372 29.486 30.300 -0.737 0.000 0.858 294 R HN 0.422 nan 8.270 nan 0.000 0.435 295 A N 1.454 124.245 122.820 -0.049 0.000 1.940 295 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 295 A C 2.349 179.950 177.584 0.028 0.000 1.176 295 A CA 2.180 54.230 52.037 0.022 0.000 0.631 295 A CB -0.825 18.280 19.000 0.174 0.000 0.814 295 A HN 0.517 nan 8.150 nan 0.000 0.446 296 E N -1.287 118.940 120.200 0.044 0.000 2.158 296 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 296 E C 1.962 178.586 176.600 0.040 0.000 0.982 296 E CA 1.535 57.961 56.400 0.044 0.000 0.823 296 E CB -1.510 28.220 29.700 0.049 0.000 0.766 296 E HN 0.568 nan 8.360 nan 0.000 0.468 297 T N 0.434 115.007 114.554 0.032 0.000 2.833 297 T HA -0.023 4.327 4.350 -0.000 0.000 0.269 297 T C 1.973 176.716 174.700 0.072 0.000 1.054 297 T CA 1.200 63.331 62.100 0.051 0.000 1.135 297 T CB -0.284 68.621 68.868 0.061 0.000 0.869 297 T HN 0.454 nan 8.240 nan 0.000 0.466 298 I N 0.264 120.871 120.570 0.062 0.000 2.406 298 I HA -0.046 4.124 4.170 -0.000 0.000 0.249 298 I C 2.141 178.322 176.117 0.108 0.000 1.122 298 I CA 0.802 62.156 61.300 0.090 0.000 1.431 298 I CB -0.226 37.798 38.000 0.039 0.000 1.087 298 I HN 0.203 nan 8.210 nan 0.000 0.424 299 L N -0.154 121.118 121.223 0.081 0.000 2.017 299 L HA -0.201 4.138 4.340 -0.000 0.000 0.208 299 L C 2.673 179.593 176.870 0.083 0.000 1.073 299 L CA 1.114 56.002 54.840 0.080 0.000 0.745 299 L CB -0.668 41.424 42.059 0.056 0.000 0.894 299 L HN 0.066 nan 8.230 nan 0.000 0.432 300 V N 0.343 120.298 119.914 0.069 0.000 2.250 300 V HA -0.376 3.744 4.120 -0.000 0.000 0.250 300 V C 2.474 178.612 176.094 0.074 0.000 1.060 300 V CA 2.069 64.407 62.300 0.062 0.000 1.030 300 V CB -0.366 31.488 31.823 0.051 0.000 0.643 300 V HN 0.366 nan 8.190 nan 0.000 0.445 301 L N -1.084 120.192 121.223 0.088 0.000 2.079 301 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 301 L C 2.320 179.271 176.870 0.136 0.000 1.081 301 L CA 1.586 56.484 54.840 0.097 0.000 0.752 301 L CB -0.214 41.916 42.059 0.118 0.000 0.896 301 L HN 0.350 nan 8.230 nan 0.000 0.433 302 L N 0.020 121.351 121.223 0.180 0.000 1.961 302 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 302 L C 3.146 180.157 176.870 0.235 0.000 1.072 302 L CA 2.017 57.022 54.840 0.275 0.000 0.749 302 L CB -1.158 41.031 42.059 0.217 0.000 0.889 302 L HN 0.206 nan 8.230 nan 0.000 0.432 303 K N 0.079 120.565 120.400 0.143 0.000 2.189 303 K HA -0.287 4.033 4.320 -0.000 0.000 0.207 303 K C 1.824 178.464 176.600 0.066 0.000 1.046 303 K CA 2.227 58.573 56.287 0.099 0.000 0.928 303 K CB -1.001 31.538 32.500 0.065 0.000 0.720 303 K HN 0.546 nan 8.250 nan 0.000 0.458 304 Q N -0.214 119.615 119.800 0.047 0.000 1.922 304 Q HA -0.033 4.307 4.340 -0.000 0.000 0.201 304 Q C 2.420 178.378 176.000 -0.070 0.000 0.979 304 Q CA 1.435 57.237 55.803 -0.003 0.000 0.841 304 Q CB -0.031 28.702 28.738 -0.008 0.000 0.903 304 Q HN 0.551 nan 8.270 nan 0.000 0.431 305 K N 0.040 120.351 120.400 -0.147 0.000 2.173 305 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 305 K C 0.168 176.333 176.600 -0.725 0.000 1.046 305 K CA 1.041 57.028 56.287 -0.499 0.000 0.929 305 K CB -0.072 31.988 32.500 -0.734 0.000 0.720 305 K HN 0.158 nan 8.250 nan 0.000 0.453 306 F N -0.090 119.872 119.950 0.019 0.000 2.622 306 F HA 0.227 4.754 4.527 -0.000 0.000 0.338 306 F C -1.998 173.810 175.800 0.013 0.000 1.334 306 F CA -1.997 56.013 58.000 0.017 0.000 1.179 306 F CB 1.522 40.535 39.000 0.022 0.000 1.471 306 F HN -0.136 nan 8.300 nan 0.000 0.576 307 P HA -0.008 nan 4.420 nan 0.000 0.216 307 P C 1.643 178.983 177.300 0.066 0.000 1.156 307 P CA 0.850 63.991 63.100 0.069 0.000 0.855 307 P CB 0.326 32.044 31.700 0.030 0.000 0.786 308 G N 0.085 108.925 108.800 0.066 0.000 3.340 308 G HA2 0.159 4.119 3.960 -0.000 0.000 0.240 308 G HA3 0.159 4.119 3.960 -0.000 0.000 0.240 308 G C -0.009 174.905 174.900 0.024 0.000 1.327 308 G CA -0.127 44.990 45.100 0.028 0.000 1.170 308 G HN 0.150 nan 8.290 nan 0.000 0.520 309 L N 1.132 122.388 121.223 0.054 0.000 2.349 309 L HA 0.485 4.825 4.340 -0.000 0.000 0.275 309 L C -1.815 175.064 176.870 0.015 0.000 1.115 309 L CA -1.794 53.075 54.840 0.049 0.000 0.820 309 L CB 0.971 43.072 42.059 0.072 0.000 1.135 309 L HN -0.063 nan 8.230 nan 0.000 0.445 310 P HA 0.114 nan 4.420 nan 0.000 0.271 310 P C -1.346 175.953 177.300 -0.001 0.000 1.244 310 P CA -0.406 62.693 63.100 -0.002 0.000 0.793 310 P CB 0.219 31.925 31.700 0.010 0.000 0.984 311 Q N -0.056 119.741 119.800 -0.006 0.000 2.312 311 Q HA 0.340 4.680 4.340 -0.000 0.000 0.236 311 Q C -0.111 175.887 176.000 -0.005 0.000 0.965 311 Q CA -0.520 55.280 55.803 -0.004 0.000 0.894 311 Q CB 0.348 29.083 28.738 -0.006 0.000 1.225 311 Q HN 0.524 nan 8.270 nan 0.000 0.478 312 S N 0.376 116.074 115.700 -0.003 0.000 2.707 312 S HA 0.198 4.668 4.470 -0.000 0.000 0.276 312 S C 0.935 175.541 174.600 0.010 0.000 1.179 312 S CA -0.268 57.933 58.200 0.002 0.000 0.992 312 S CB 1.339 64.541 63.200 0.002 0.000 1.030 312 S HN 0.633 nan 8.310 nan 0.000 0.554 313 S N -0.086 115.637 115.700 0.038 0.000 2.383 313 S HA -0.066 4.404 4.470 -0.000 0.000 0.229 313 S C 1.591 176.239 174.600 0.080 0.000 1.030 313 S CA 0.992 59.242 58.200 0.083 0.000 1.002 313 S CB -0.708 62.580 63.200 0.147 0.000 0.829 313 S HN 0.609 nan 8.310 nan 0.000 0.467 314 L N 0.920 122.138 121.223 -0.008 0.000 2.156 314 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 314 L C 1.559 178.339 176.870 -0.151 0.000 1.095 314 L CA 1.475 56.165 54.840 -0.250 0.000 0.770 314 L CB -0.518 41.318 42.059 -0.372 0.000 0.914 314 L HN 0.264 nan 8.230 nan 0.000 0.439 315 D N 0.147 120.506 120.400 -0.070 0.000 2.103 315 D HA -0.153 4.486 4.640 -0.000 0.000 0.199 315 D C 2.204 178.493 176.300 -0.019 0.000 0.978 315 D CA 1.115 55.089 54.000 -0.042 0.000 0.829 315 D CB -0.166 40.620 40.800 -0.023 0.000 0.981 315 D HN 0.299 nan 8.370 nan 0.000 0.464 316 I N 0.696 121.264 120.570 -0.004 0.000 2.185 316 I HA -0.302 3.868 4.170 -0.000 0.000 0.246 316 I C 2.496 178.627 176.117 0.023 0.000 1.088 316 I CA 1.046 62.350 61.300 0.007 0.000 1.347 316 I CB -0.131 37.877 38.000 0.013 0.000 1.041 316 I HN -0.075 nan 8.210 nan 0.000 0.415 317 S N 0.075 115.810 115.700 0.058 0.000 2.357 317 S HA -0.135 4.335 4.470 -0.000 0.000 0.221 317 S C 1.985 176.668 174.600 0.138 0.000 1.031 317 S CA 1.029 59.320 58.200 0.152 0.000 0.982 317 S CB -0.037 63.290 63.200 0.212 0.000 0.853 317 S HN 0.285 nan 8.310 nan 0.000 0.458 318 K N 0.768 121.188 120.400 0.033 0.000 2.052 318 K HA -0.189 4.131 4.320 -0.000 0.000 0.215 318 K C 1.965 178.594 176.600 0.048 0.000 1.053 318 K CA 1.861 58.164 56.287 0.027 0.000 0.934 318 K CB -0.622 31.863 32.500 -0.025 0.000 0.717 318 K HN 0.430 nan 8.250 nan 0.000 0.450 319 I N 1.072 121.653 120.570 0.020 0.000 2.113 319 I HA -0.325 3.844 4.170 -0.000 0.000 0.238 319 I C 2.967 179.069 176.117 -0.025 0.000 1.070 319 I CA 1.419 62.721 61.300 0.003 0.000 1.332 319 I CB -0.434 37.562 38.000 -0.006 0.000 1.044 319 I HN 0.289 nan 8.210 nan 0.000 0.402 320 Q N 0.837 120.591 119.800 -0.077 0.000 2.096 320 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 320 Q C 1.726 177.514 176.000 -0.353 0.000 0.982 320 Q CA 1.990 57.638 55.803 -0.259 0.000 0.850 320 Q CB -0.039 28.448 28.738 -0.418 0.000 0.901 320 Q HN 0.500 nan 8.270 nan 0.000 0.422 321 F N 0.327 120.283 119.950 0.010 0.000 2.660 321 F HA 0.182 4.709 4.527 -0.000 0.000 0.302 321 F C 0.267 176.073 175.800 0.009 0.000 1.103 321 F CA -0.723 57.285 58.000 0.012 0.000 1.340 321 F CB 0.195 39.206 39.000 0.018 0.000 1.048 321 F HN 0.049 nan 8.300 nan 0.000 0.551 322 N N 1.475 120.251 118.700 0.126 0.000 2.475 322 N HA 0.017 4.757 4.740 -0.000 0.000 0.267 322 N C 0.506 176.055 175.510 0.066 0.000 1.169 322 N CA 0.400 53.501 53.050 0.084 0.000 0.947 322 N CB 0.654 39.171 38.487 0.050 0.000 1.061 322 N HN 0.104 nan 8.380 nan 0.000 0.466 323 K N 1.146 121.584 120.400 0.063 0.000 2.358 323 K HA 0.078 4.398 4.320 -0.000 0.000 0.197 323 K C -0.559 176.063 176.600 0.037 0.000 1.025 323 K CA -0.080 56.237 56.287 0.050 0.000 1.104 323 K CB 0.384 32.915 32.500 0.052 0.000 0.855 323 K HN 0.551 nan 8.250 nan 0.000 0.531 324 D N 1.368 121.790 120.400 0.037 0.000 2.359 324 D HA -0.015 4.625 4.640 -0.000 0.000 0.230 324 D C 0.980 177.300 176.300 0.033 0.000 1.118 324 D CA -0.177 53.842 54.000 0.033 0.000 0.844 324 D CB 1.828 42.648 40.800 0.033 0.000 1.059 324 D HN -0.051 nan 8.370 nan 0.000 0.493 325 V N 3.546 123.477 119.914 0.029 0.000 2.970 325 V HA 0.056 4.176 4.120 -0.000 0.000 0.260 325 V C 1.657 177.773 176.094 0.037 0.000 1.100 325 V CA 2.037 64.356 62.300 0.030 0.000 1.122 325 V CB -0.257 31.581 31.823 0.025 0.000 0.721 325 V HN 0.539 nan 8.190 nan 0.000 0.483 326 G N 0.184 109.007 108.800 0.038 0.000 2.434 326 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.214 326 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.214 326 G C 1.437 176.366 174.900 0.049 0.000 1.202 326 G CA 0.981 46.108 45.100 0.044 0.000 0.788 326 G HN 0.605 nan 8.290 nan 0.000 0.539 327 Q N 0.492 120.320 119.800 0.045 0.000 2.084 327 Q HA -0.001 4.339 4.340 -0.000 0.000 0.202 327 Q C 2.962 178.994 176.000 0.053 0.000 0.978 327 Q CA 1.138 56.970 55.803 0.048 0.000 0.844 327 Q CB -0.367 28.395 28.738 0.039 0.000 0.898 327 Q HN 0.441 nan 8.270 nan 0.000 0.426 328 A N 0.977 123.825 122.820 0.047 0.000 1.892 328 A HA -0.191 4.128 4.320 -0.000 0.000 0.218 328 A C 2.418 180.040 177.584 0.063 0.000 1.188 328 A CA 1.801 53.866 52.037 0.048 0.000 0.631 328 A CB -0.939 18.084 19.000 0.038 0.000 0.822 328 A HN 0.226 nan 8.150 nan 0.000 0.447 329 V N -0.141 119.810 119.914 0.062 0.000 2.358 329 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 329 V C 2.549 178.719 176.094 0.127 0.000 1.047 329 V CA 1.774 64.117 62.300 0.073 0.000 1.035 329 V CB -0.649 31.199 31.823 0.041 0.000 0.658 329 V HN 0.571 nan 8.190 nan 0.000 0.452 330 L N 0.277 121.568 121.223 0.115 0.000 1.989 330 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 330 L C 2.768 179.715 176.870 0.127 0.000 1.071 330 L CA 2.515 57.435 54.840 0.134 0.000 0.749 330 L CB -0.524 41.590 42.059 0.092 0.000 0.890 330 L HN 0.568 nan 8.230 nan 0.000 0.431 331 E N -0.702 119.554 120.200 0.093 0.000 2.072 331 E HA -0.208 4.141 4.350 -0.000 0.000 0.190 331 E C 2.124 178.779 176.600 0.093 0.000 0.982 331 E CA 1.730 58.175 56.400 0.074 0.000 0.803 331 E CB -0.545 29.185 29.700 0.050 0.000 0.755 331 E HN 0.221 nan 8.360 nan 0.000 0.453 332 S N -1.352 114.415 115.700 0.111 0.000 2.383 332 S HA -0.206 4.263 4.470 -0.000 0.000 0.229 332 S C 1.841 176.567 174.600 0.211 0.000 1.030 332 S CA 1.304 59.583 58.200 0.132 0.000 1.002 332 S CB -0.621 62.648 63.200 0.115 0.000 0.829 332 S HN 0.557 nan 8.310 nan 0.000 0.467 333 Y N 2.414 122.762 120.300 0.080 0.000 2.314 333 Y HA 0.088 4.637 4.550 -0.000 0.000 0.294 333 Y C 2.678 178.642 175.900 0.107 0.000 1.119 333 Y CA 1.353 59.518 58.100 0.109 0.000 1.179 333 Y CB -0.902 37.612 38.460 0.089 0.000 1.025 333 Y HN 0.453 nan 8.280 nan 0.000 0.541 334 S N 0.074 115.788 115.700 0.023 0.000 2.423 334 S HA -0.194 4.276 4.470 -0.000 0.000 0.231 334 S C 2.152 176.735 174.600 -0.027 0.000 1.014 334 S CA 1.101 59.260 58.200 -0.069 0.000 0.965 334 S CB -0.538 62.651 63.200 -0.018 0.000 0.785 334 S HN 0.531 nan 8.310 nan 0.000 0.495 335 R N 1.597 122.117 120.500 0.032 0.000 2.075 335 R HA -0.009 4.331 4.340 -0.000 0.000 0.232 335 R C 2.308 178.634 176.300 0.043 0.000 1.126 335 R CA 1.611 57.731 56.100 0.034 0.000 0.963 335 R CB -0.579 29.750 30.300 0.049 0.000 0.858 335 R HN 0.654 nan 8.270 nan 0.000 0.435 336 I N -1.512 119.116 120.570 0.096 0.000 2.439 336 I HA -0.079 4.091 4.170 -0.000 0.000 0.251 336 I C 1.755 177.899 176.117 0.046 0.000 1.139 336 I CA 1.235 62.617 61.300 0.136 0.000 1.438 336 I CB -0.233 37.948 38.000 0.302 0.000 1.085 336 I HN 0.085 nan 8.210 nan 0.000 0.427 337 L N 0.557 121.764 121.223 -0.026 0.000 2.109 337 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 337 L C 2.714 179.527 176.870 -0.096 0.000 1.086 337 L CA 1.499 56.270 54.840 -0.114 0.000 0.760 337 L CB -0.648 41.295 42.059 -0.194 0.000 0.910 337 L HN 0.369 nan 8.230 nan 0.000 0.437 338 E N -0.128 120.037 120.200 -0.058 0.000 2.065 338 E HA -0.309 4.041 4.350 -0.000 0.000 0.201 338 E C 2.335 178.927 176.600 -0.012 0.000 1.016 338 E CA 1.913 58.294 56.400 -0.032 0.000 0.818 338 E CB -0.020 29.666 29.700 -0.024 0.000 0.749 338 E HN 0.333 nan 8.360 nan 0.000 0.453 339 S N 0.007 115.697 115.700 -0.016 0.000 2.368 339 S HA -0.129 4.340 4.470 -0.000 0.000 0.224 339 S C 2.054 176.642 174.600 -0.020 0.000 1.029 339 S CA 0.861 59.066 58.200 0.008 0.000 0.988 339 S CB -0.306 62.906 63.200 0.019 0.000 0.838 339 S HN 0.384 nan 8.310 nan 0.000 0.462 340 L N 1.007 122.133 121.223 -0.162 0.000 2.012 340 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 340 L C 2.879 179.628 176.870 -0.200 0.000 1.073 340 L CA 1.719 56.354 54.840 -0.342 0.000 0.748 340 L CB -1.004 40.637 42.059 -0.696 0.000 0.891 340 L HN 0.517 nan 8.230 nan 0.000 0.431 341 A N -1.015 121.726 122.820 -0.133 0.000 1.908 341 A HA -0.330 3.990 4.320 -0.000 0.000 0.218 341 A C 2.105 179.671 177.584 -0.031 0.000 1.181 341 A CA 1.912 53.900 52.037 -0.082 0.000 0.627 341 A CB -1.061 17.907 19.000 -0.053 0.000 0.818 341 A HN 0.611 nan 8.150 nan 0.000 0.445 342 Y N 0.981 121.223 120.300 -0.097 0.000 2.181 342 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 342 Y C 2.719 178.571 175.900 -0.079 0.000 1.146 342 Y CA 2.265 60.321 58.100 -0.074 0.000 1.164 342 Y CB -0.592 37.836 38.460 -0.053 0.000 0.982 342 Y HN 0.316 nan 8.280 nan 0.000 0.515 343 T N -0.350 114.228 114.554 0.040 0.000 2.665 343 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 343 T C 1.990 176.597 174.700 -0.156 0.000 1.035 343 T CA 1.946 64.019 62.100 -0.044 0.000 1.151 343 T CB -0.765 68.087 68.868 -0.027 0.000 0.862 343 T HN 0.204 nan 8.240 nan 0.000 0.438 344 V N 2.711 122.528 119.914 -0.162 0.000 2.358 344 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 344 V C 2.507 178.490 176.094 -0.186 0.000 1.047 344 V CA 2.074 64.273 62.300 -0.167 0.000 1.035 344 V CB -0.744 30.998 31.823 -0.136 0.000 0.658 344 V HN 0.660 nan 8.190 nan 0.000 0.452 345 M N -1.332 118.143 119.600 -0.209 0.000 2.476 345 M HA -0.041 4.439 4.480 -0.000 0.000 0.262 345 M C 2.053 178.170 176.300 -0.305 0.000 1.079 345 M CA 1.768 56.933 55.300 -0.224 0.000 1.104 345 M CB -0.549 31.935 32.600 -0.193 0.000 1.409 345 M HN 0.134 nan 8.290 nan 0.000 0.467 346 S N 0.897 116.356 115.700 -0.401 0.000 2.368 346 S HA -0.001 4.469 4.470 -0.000 0.000 0.224 346 S C 1.928 176.383 174.600 -0.242 0.000 1.029 346 S CA 1.026 59.011 58.200 -0.358 0.000 0.988 346 S CB -0.183 62.798 63.200 -0.365 0.000 0.838 346 S HN 0.443 nan 8.310 nan 0.000 0.462 347 R N 1.333 121.704 120.500 -0.215 0.000 2.193 347 R HA 0.143 4.483 4.340 -0.000 0.000 0.229 347 R C 1.799 177.956 176.300 -0.240 0.000 1.110 347 R CA 0.771 56.756 56.100 -0.192 0.000 0.988 347 R CB -0.868 29.331 30.300 -0.170 0.000 0.871 347 R HN 0.495 nan 8.270 nan 0.000 0.458 348 I N -0.293 120.139 120.570 -0.230 0.000 2.400 348 I HA -0.140 4.029 4.170 -0.000 0.000 0.248 348 I C 1.672 177.654 176.117 -0.225 0.000 1.109 348 I CA 0.909 62.073 61.300 -0.227 0.000 1.425 348 I CB -0.237 37.680 38.000 -0.138 0.000 1.094 348 I HN 0.152 nan 8.210 nan 0.000 0.425 349 E N 1.008 121.092 120.200 -0.194 0.000 2.110 349 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 349 E C 1.579 178.101 176.600 -0.129 0.000 0.988 349 E CA 1.196 57.502 56.400 -0.157 0.000 0.804 349 E CB -0.071 29.529 29.700 -0.166 0.000 0.745 349 E HN 0.387 nan 8.360 nan 0.000 0.458 350 D N 0.258 120.563 120.400 -0.159 0.000 2.127 350 D HA -0.189 4.451 4.640 -0.000 0.000 0.190 350 D C 2.021 178.220 176.300 -0.168 0.000 1.000 350 D CA 1.423 55.345 54.000 -0.130 0.000 0.839 350 D CB -0.444 40.261 40.800 -0.158 0.000 0.955 350 D HN 0.127 nan 8.370 nan 0.000 0.446 351 V N 0.237 119.964 119.914 -0.312 0.000 2.307 351 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 351 V C 2.339 178.262 176.094 -0.284 0.000 1.045 351 V CA 1.187 63.240 62.300 -0.412 0.000 1.024 351 V CB -0.551 30.829 31.823 -0.738 0.000 0.651 351 V HN 0.233 nan 8.190 nan 0.000 0.449 352 L N -0.698 120.379 121.223 -0.244 0.000 2.089 352 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 352 L C 2.568 179.385 176.870 -0.089 0.000 1.079 352 L CA 2.773 57.490 54.840 -0.204 0.000 0.758 352 L CB -0.635 41.275 42.059 -0.248 0.000 0.891 352 L HN 0.709 nan 8.230 nan 0.000 0.433 353 Y N 0.078 120.273 120.300 -0.174 0.000 2.436 353 Y HA -0.095 4.455 4.550 -0.000 0.000 0.288 353 Y C 2.650 178.473 175.900 -0.128 0.000 1.112 353 Y CA 1.118 59.142 58.100 -0.126 0.000 1.220 353 Y CB -0.259 38.133 38.460 -0.114 0.000 1.073 353 Y HN 0.147 nan 8.280 nan 0.000 0.552 354 T N -2.495 111.807 114.554 -0.419 0.000 3.113 354 T HA -0.081 4.269 4.350 -0.000 0.000 0.263 354 T C 1.360 175.864 174.700 -0.327 0.000 1.143 354 T CA 1.208 63.035 62.100 -0.456 0.000 1.090 354 T CB -0.373 68.290 68.868 -0.342 0.000 0.922 354 T HN 0.429 nan 8.240 nan 0.000 0.521 355 D N 2.077 122.323 120.400 -0.256 0.000 2.120 355 D HA 0.009 4.649 4.640 -0.000 0.000 0.202 355 D C 2.553 178.762 176.300 -0.151 0.000 0.972 355 D CA 1.969 55.863 54.000 -0.177 0.000 0.837 355 D CB -0.766 39.951 40.800 -0.139 0.000 0.989 355 D HN 0.508 nan 8.370 nan 0.000 0.469 356 T N 0.343 114.803 114.554 -0.156 0.000 2.720 356 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 356 T C 2.177 176.783 174.700 -0.156 0.000 1.037 356 T CA 1.326 63.363 62.100 -0.105 0.000 1.144 356 T CB -0.757 68.090 68.868 -0.035 0.000 0.864 356 T HN 0.150 nan 8.240 nan 0.000 0.444 357 L N 0.449 121.500 121.223 -0.285 0.000 2.191 357 L HA -0.022 4.318 4.340 -0.000 0.000 0.212 357 L C 3.266 180.037 176.870 -0.165 0.000 1.103 357 L CA 0.813 55.498 54.840 -0.257 0.000 0.769 357 L CB -0.265 41.565 42.059 -0.383 0.000 0.908 357 L HN 0.453 nan 8.230 nan 0.000 0.438 358 A N -0.109 122.619 122.820 -0.153 0.000 1.929 358 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 358 A C 2.155 179.700 177.584 -0.065 0.000 1.176 358 A CA 1.070 53.045 52.037 -0.102 0.000 0.628 358 A CB -0.440 18.502 19.000 -0.097 0.000 0.816 358 A HN 0.364 nan 8.150 nan 0.000 0.444 359 L N -0.419 120.768 121.223 -0.059 0.000 2.056 359 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 359 L C 3.112 179.963 176.870 -0.033 0.000 1.078 359 L CA 1.620 56.439 54.840 -0.034 0.000 0.749 359 L CB -0.909 41.136 42.059 -0.023 0.000 0.901 359 L HN 0.445 nan 8.230 nan 0.000 0.433 360 K N 0.478 120.852 120.400 -0.044 0.000 1.987 360 K HA -0.239 4.081 4.320 -0.000 0.000 0.216 360 K C 2.242 178.821 176.600 -0.036 0.000 1.051 360 K CA 2.318 58.582 56.287 -0.038 0.000 0.942 360 K CB -1.838 30.633 32.500 -0.048 0.000 0.722 360 K HN 0.460 nan 8.250 nan 0.000 0.444 361 Q N 0.578 120.350 119.800 -0.047 0.000 2.508 361 Q HA 0.008 4.348 4.340 -0.000 0.000 0.214 361 Q C 1.565 177.550 176.000 -0.026 0.000 0.979 361 Q CA 1.300 57.081 55.803 -0.037 0.000 0.911 361 Q CB -0.998 27.712 28.738 -0.046 0.000 0.969 361 Q HN 0.659 nan 8.270 nan 0.000 0.504 362 T N 0.977 115.517 114.554 -0.024 0.000 3.945 362 T HA 0.582 4.932 4.350 -0.000 0.000 0.306 362 T C 0.074 174.767 174.700 -0.012 0.000 1.475 362 T CA 0.706 62.798 62.100 -0.014 0.000 1.177 362 T CB -1.161 67.701 68.868 -0.011 0.000 1.272 362 T HN 0.767 nan 8.240 nan 0.000 0.930 363 L N 0.000 121.217 121.223 -0.011 0.000 2.949 363 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 363 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 363 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 363 L HN 0.000 nan 8.230 nan 0.000 0.502