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 1tm2_1_A DATA FIRST_RESID 27 DATA SEQUENCE AERIAFIPKL VGVGFFTSGG NGAQEAGKAL GIDVTYDGPT EPSVSGQVQL DATA SEQUENCE VNNFVNQGYD AIIVSAVSPD GLcPALKRAM QRGVKILTWD SDTKPEcRSY DATA SEQUENCE YINQGTPKQL GSMLVEMAAH QVDKEKAKVA FFYSSPTVTD QNQWVKEAKA DATA SEQUENCE KISQEHPGWE IVTTQFGYND ATKSLQTAEG IIKAYPDLDA IIAPDANALP DATA SEQUENCE AAAQAAENLK RNNLAIVGFS TPNVMRPYVQ RGTVKEFGLW DVVQQGKISV DATA SEQUENCE YVANALLKNM PMNVGDSLDI PGIGKVTVSP NSEQGYHYEA KGNGIVLLPE DATA SEQUENCE RVIFNKDNID KYDF 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.541 177.584 -0.071 0.000 1.274 27 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 27 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 28 E N 0.347 120.501 120.200 -0.077 0.000 2.214 28 E HA 0.672 5.022 4.350 -0.000 0.000 0.274 28 E C -0.778 175.740 176.600 -0.136 0.000 0.977 28 E CA -0.582 55.764 56.400 -0.091 0.000 0.827 28 E CB 1.536 31.198 29.700 -0.063 0.000 1.130 28 E HN 0.368 nan 8.360 nan 0.000 0.394 29 R N 1.865 122.248 120.500 -0.195 0.000 2.686 29 R HA 0.584 4.924 4.340 -0.000 0.000 0.286 29 R C -0.769 175.451 176.300 -0.133 0.000 0.969 29 R CA -0.608 55.306 56.100 -0.310 0.000 0.898 29 R CB 1.590 31.395 30.300 -0.825 0.000 1.183 29 R HN 0.420 nan 8.270 nan 0.000 0.456 30 I N 1.292 121.861 120.570 -0.001 0.000 2.608 30 I HA 0.522 4.692 4.170 -0.000 0.000 0.295 30 I C -0.538 175.665 176.117 0.143 0.000 1.049 30 I CA -0.895 60.468 61.300 0.106 0.000 1.063 30 I CB 2.276 40.303 38.000 0.045 0.000 1.248 30 I HN 0.629 nan 8.210 nan 0.000 0.424 31 A N 5.578 128.380 122.820 -0.031 0.000 2.318 31 A HA 0.702 5.022 4.320 -0.000 0.000 0.324 31 A C -1.377 176.126 177.584 -0.134 0.000 1.170 31 A CA -0.309 51.469 52.037 -0.431 0.000 0.810 31 A CB 0.775 18.901 19.000 -1.456 0.000 1.198 31 A HN 0.584 nan 8.150 nan 0.000 0.484 32 F N 3.485 123.329 119.950 -0.177 0.000 2.445 32 F HA 0.643 5.170 4.527 -0.000 0.000 0.348 32 F C -0.801 175.010 175.800 0.019 0.000 1.125 32 F CA -0.664 57.315 58.000 -0.036 0.000 0.983 32 F CB 0.913 39.910 39.000 -0.005 0.000 1.198 32 F HN 0.429 nan 8.300 nan 0.000 0.436 33 I N 8.710 129.176 120.570 -0.174 0.000 2.362 33 I HA 0.409 4.579 4.170 -0.000 0.000 0.289 33 I C -2.298 173.836 176.117 0.027 0.000 0.994 33 I CA -1.986 59.271 61.300 -0.071 0.000 1.158 33 I CB 1.798 39.785 38.000 -0.020 0.000 1.315 33 I HN 0.381 nan 8.210 nan 0.000 0.451 34 P HA 0.301 nan 4.420 nan 0.000 0.284 34 P C -0.220 176.823 177.300 -0.429 0.000 1.287 34 P CA -0.683 62.405 63.100 -0.019 0.000 0.824 34 P CB 1.600 33.396 31.700 0.161 0.000 1.180 35 K N -0.629 119.212 120.400 -0.932 0.000 2.211 35 K HA 0.030 4.350 4.320 -0.000 0.000 0.203 35 K C 0.871 177.204 176.600 -0.446 0.000 1.050 35 K CA 1.295 57.232 56.287 -0.583 0.000 0.945 35 K CB -0.419 31.791 32.500 -0.484 0.000 0.732 35 K HN 0.457 nan 8.250 nan 0.000 0.451 36 L N -3.973 116.905 121.223 -0.575 0.000 2.866 36 L HA 0.388 4.728 4.340 -0.000 0.000 0.262 36 L C -0.510 176.323 176.870 -0.062 0.000 0.986 36 L CA -1.376 53.335 54.840 -0.216 0.000 0.925 36 L CB 1.132 43.141 42.059 -0.084 0.000 1.484 36 L HN -0.234 nan 8.230 nan 0.000 0.414 37 V N -1.348 118.602 119.914 0.059 0.000 3.262 37 V HA 0.926 5.046 4.120 -0.000 0.000 0.313 37 V C 1.156 177.394 176.094 0.241 0.000 1.070 37 V CA 0.384 62.818 62.300 0.222 0.000 1.049 37 V CB 0.780 32.713 31.823 0.183 0.000 1.157 37 V HN 1.892 nan 8.190 nan 0.000 0.454 38 G N 0.028 108.996 108.800 0.280 0.000 2.159 38 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.256 38 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.256 38 G C -0.118 174.927 174.900 0.241 0.000 0.977 38 G CA 0.118 45.350 45.100 0.220 0.000 0.652 38 G HN 1.367 nan 8.290 nan 0.000 0.531 39 V N 0.338 120.455 119.914 0.340 0.000 2.487 39 V HA 0.659 4.779 4.120 -0.000 0.000 0.298 39 V C 1.756 178.070 176.094 0.366 0.000 1.028 39 V CA 0.149 62.664 62.300 0.358 0.000 0.860 39 V CB 1.164 33.276 31.823 0.483 0.000 0.991 39 V HN 0.580 nan 8.190 nan 0.000 0.427 40 G N 3.216 112.186 108.800 0.283 0.000 2.649 40 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.220 40 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.220 40 G C 1.293 176.361 174.900 0.281 0.000 1.189 40 G CA 1.765 47.034 45.100 0.281 0.000 0.777 40 G HN 0.723 nan 8.290 nan 0.000 0.602 41 F N 0.851 120.862 119.950 0.102 0.000 2.087 41 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 41 F C 2.307 178.024 175.800 -0.138 0.000 1.100 41 F CA 1.906 59.803 58.000 -0.170 0.000 1.226 41 F CB -0.295 38.484 39.000 -0.368 0.000 0.983 41 F HN 0.126 nan 8.300 nan 0.000 0.479 42 F N -0.049 120.149 119.950 0.413 0.000 2.234 42 F HA -0.078 4.449 4.527 -0.000 0.000 0.296 42 F C 2.537 178.530 175.800 0.322 0.000 1.089 42 F CA 1.532 59.827 58.000 0.491 0.000 1.343 42 F CB -1.476 37.882 39.000 0.597 0.000 1.040 42 F HN -0.149 nan 8.300 nan 0.000 0.498 43 T N -0.956 113.795 114.554 0.329 0.000 2.746 43 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 43 T C 2.250 176.855 174.700 -0.158 0.000 1.039 43 T CA 1.804 63.915 62.100 0.018 0.000 1.142 43 T CB -0.434 68.479 68.868 0.074 0.000 0.866 43 T HN 0.155 nan 8.240 nan 0.000 0.444 44 S N 0.784 116.413 115.700 -0.117 0.000 2.383 44 S HA 0.017 4.487 4.470 -0.000 0.000 0.227 44 S C 2.439 176.840 174.600 -0.331 0.000 1.026 44 S CA 0.954 59.024 58.200 -0.217 0.000 0.981 44 S CB -0.733 62.314 63.200 -0.255 0.000 0.818 44 S HN 0.631 nan 8.310 nan 0.000 0.472 45 G N 1.413 110.009 108.800 -0.340 0.000 2.418 45 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.217 45 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.217 45 G C 1.446 175.949 174.900 -0.661 0.000 1.158 45 G CA 0.904 45.748 45.100 -0.426 0.000 0.771 45 G HN 0.554 nan 8.290 nan 0.000 0.545 46 G N 0.617 109.167 108.800 -0.418 0.000 2.422 46 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 46 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 46 G C 1.658 176.192 174.900 -0.609 0.000 1.146 46 G CA 1.059 45.776 45.100 -0.637 0.000 0.769 46 G HN 0.562 nan 8.290 nan 0.000 0.547 47 N N 0.381 118.805 118.700 -0.461 0.000 2.084 47 N HA -0.077 4.663 4.740 -0.000 0.000 0.190 47 N C 2.412 177.740 175.510 -0.304 0.000 1.030 47 N CA 0.737 53.597 53.050 -0.317 0.000 0.849 47 N CB -0.239 38.116 38.487 -0.219 0.000 1.012 47 N HN 0.332 nan 8.380 nan 0.000 0.423 48 G N 0.701 109.292 108.800 -0.348 0.000 2.422 48 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 48 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 48 G C 1.562 176.261 174.900 -0.336 0.000 1.146 48 G CA 0.909 45.834 45.100 -0.292 0.000 0.769 48 G HN 0.380 nan 8.290 nan 0.000 0.547 49 A N 0.510 122.979 122.820 -0.585 0.000 1.873 49 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 49 A C 2.344 179.733 177.584 -0.325 0.000 1.186 49 A CA 1.841 53.527 52.037 -0.584 0.000 0.616 49 A CB -0.463 17.795 19.000 -1.237 0.000 0.823 49 A HN 0.434 nan 8.150 nan 0.000 0.442 50 Q N -0.680 118.939 119.800 -0.302 0.000 2.084 50 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 50 Q C 1.910 177.836 176.000 -0.123 0.000 0.978 50 Q CA 1.351 57.055 55.803 -0.165 0.000 0.844 50 Q CB -0.183 28.472 28.738 -0.138 0.000 0.898 50 Q HN 0.584 nan 8.270 nan 0.000 0.426 51 E N 0.490 120.613 120.200 -0.129 0.000 2.150 51 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 51 E C 1.914 178.482 176.600 -0.053 0.000 0.985 51 E CA 0.994 57.346 56.400 -0.080 0.000 0.814 51 E CB -0.113 29.542 29.700 -0.076 0.000 0.752 51 E HN 0.341 nan 8.360 nan 0.000 0.466 52 A N 0.946 123.732 122.820 -0.057 0.000 1.969 52 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 52 A C 2.429 179.949 177.584 -0.107 0.000 1.169 52 A CA 1.690 53.726 52.037 -0.002 0.000 0.635 52 A CB -0.826 18.202 19.000 0.048 0.000 0.810 52 A HN 0.320 nan 8.150 nan 0.000 0.445 53 G N -0.100 108.632 108.800 -0.112 0.000 2.402 53 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 53 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 53 G C 1.648 176.493 174.900 -0.091 0.000 1.162 53 G CA 0.980 46.012 45.100 -0.113 0.000 0.777 53 G HN 0.578 nan 8.290 nan 0.000 0.539 54 K N 0.690 121.049 120.400 -0.068 0.000 2.097 54 K HA 0.057 4.377 4.320 -0.000 0.000 0.206 54 K C 2.809 179.381 176.600 -0.047 0.000 1.049 54 K CA 1.035 57.292 56.287 -0.051 0.000 0.933 54 K CB -0.190 32.285 32.500 -0.040 0.000 0.717 54 K HN 0.261 nan 8.250 nan 0.000 0.442 55 A N 0.834 123.629 122.820 -0.042 0.000 2.066 55 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 55 A C 1.827 179.378 177.584 -0.056 0.000 1.157 55 A CA 1.016 53.039 52.037 -0.022 0.000 0.670 55 A CB -0.227 18.792 19.000 0.032 0.000 0.804 55 A HN 0.173 nan 8.150 nan 0.000 0.453 56 L N -1.653 119.500 121.223 -0.117 0.000 2.640 56 L HA 0.261 4.601 4.340 -0.000 0.000 0.230 56 L C 1.404 178.210 176.870 -0.107 0.000 1.123 56 L CA 0.446 55.193 54.840 -0.155 0.000 0.900 56 L CB 0.165 42.051 42.059 -0.287 0.000 1.146 56 L HN 0.515 nan 8.230 nan 0.000 0.484 57 G N 1.681 110.433 108.800 -0.081 0.000 2.198 57 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 57 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 57 G C -0.102 174.757 174.900 -0.070 0.000 1.042 57 G CA -0.025 45.037 45.100 -0.064 0.000 0.791 57 G HN 0.310 nan 8.290 nan 0.000 0.502 58 I N 0.567 121.089 120.570 -0.081 0.000 2.447 58 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 58 I C -0.793 175.283 176.117 -0.068 0.000 1.023 58 I CA -1.072 60.180 61.300 -0.079 0.000 1.083 58 I CB 1.622 39.567 38.000 -0.092 0.000 1.245 58 I HN -0.113 nan 8.210 nan 0.000 0.434 59 D N 6.236 126.598 120.400 -0.064 0.000 2.371 59 D HA 0.169 4.809 4.640 -0.000 0.000 0.256 59 D C -0.265 176.021 176.300 -0.023 0.000 1.193 59 D CA 0.212 54.186 54.000 -0.043 0.000 0.881 59 D CB 1.680 42.452 40.800 -0.046 0.000 1.143 59 D HN 0.029 nan 8.370 nan 0.000 0.473 60 V N 3.158 123.074 119.914 0.003 0.000 2.398 60 V HA 0.246 4.366 4.120 -0.000 0.000 0.286 60 V C 0.476 176.633 176.094 0.105 0.000 1.026 60 V CA -0.504 61.820 62.300 0.040 0.000 0.868 60 V CB 1.884 33.701 31.823 -0.009 0.000 0.982 60 V HN 0.464 nan 8.190 nan 0.000 0.443 61 T N 5.178 119.832 114.554 0.167 0.000 2.767 61 T HA 0.398 4.748 4.350 -0.000 0.000 0.284 61 T C -0.848 173.977 174.700 0.208 0.000 0.973 61 T CA -0.076 62.155 62.100 0.217 0.000 0.996 61 T CB 0.492 69.558 68.868 0.330 0.000 0.927 61 T HN 0.558 nan 8.240 nan 0.000 0.456 62 Y N 3.464 123.848 120.300 0.139 0.000 2.331 62 Y HA 0.555 5.105 4.550 -0.000 0.000 0.338 62 Y C -0.605 175.421 175.900 0.209 0.000 0.976 62 Y CA -0.602 57.608 58.100 0.183 0.000 1.137 62 Y CB 0.822 39.371 38.460 0.149 0.000 1.172 62 Y HN 0.531 nan 8.280 nan 0.000 0.478 63 D N 3.386 123.621 120.400 -0.273 0.000 2.803 63 D HA 0.605 5.245 4.640 -0.000 0.000 0.218 63 D C -1.120 175.045 176.300 -0.225 0.000 1.245 63 D CA -0.122 53.763 54.000 -0.191 0.000 0.821 63 D CB 2.002 42.884 40.800 0.136 0.000 1.626 63 D HN 0.895 nan 8.370 nan 0.000 0.487 64 G N 1.191 109.863 108.800 -0.214 0.000 2.682 64 G HA2 0.699 4.658 3.960 -0.000 0.000 0.290 64 G HA3 0.699 4.658 3.960 -0.000 0.000 0.290 64 G C -2.929 171.913 174.900 -0.097 0.000 1.425 64 G CA -1.098 43.908 45.100 -0.156 0.000 0.807 64 G HN 0.333 nan 8.290 nan 0.000 0.482 65 P HA 0.166 nan 4.420 nan 0.000 0.276 65 P C 0.941 178.218 177.300 -0.039 0.000 1.252 65 P CA 0.048 63.112 63.100 -0.060 0.000 0.802 65 P CB 1.212 32.874 31.700 -0.064 0.000 1.035 66 T N -3.089 111.454 114.554 -0.017 0.000 3.055 66 T HA 0.076 4.426 4.350 -0.000 0.000 0.265 66 T C 0.450 175.155 174.700 0.008 0.000 1.111 66 T CA 0.651 62.755 62.100 0.007 0.000 1.118 66 T CB -0.173 68.703 68.868 0.014 0.000 0.909 66 T HN 0.445 nan 8.240 nan 0.000 0.501 67 E N 1.545 121.738 120.200 -0.011 0.000 2.340 67 E HA 0.358 4.708 4.350 -0.000 0.000 0.273 67 E C -3.011 173.569 176.600 -0.034 0.000 0.891 67 E CA -2.909 53.486 56.400 -0.009 0.000 0.757 67 E CB 2.469 32.166 29.700 -0.005 0.000 1.231 67 E HN 0.061 nan 8.360 nan 0.000 0.439 68 P HA 0.019 nan 4.420 nan 0.000 0.274 68 P C -1.006 176.267 177.300 -0.045 0.000 1.291 68 P CA 0.068 63.135 63.100 -0.056 0.000 0.815 68 P CB 0.417 32.094 31.700 -0.037 0.000 0.897 69 S N 1.732 117.399 115.700 -0.055 0.000 2.550 69 S HA 0.269 4.739 4.470 -0.000 0.000 0.270 69 S C 0.724 175.292 174.600 -0.054 0.000 1.145 69 S CA -0.736 57.436 58.200 -0.047 0.000 0.852 69 S CB 1.131 64.308 63.200 -0.037 0.000 1.119 69 S HN -0.011 nan 8.310 nan 0.000 0.465 70 V N 2.357 122.241 119.914 -0.050 0.000 2.261 70 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 70 V C 2.724 178.789 176.094 -0.049 0.000 1.047 70 V CA 2.649 64.917 62.300 -0.052 0.000 1.015 70 V CB -1.235 30.558 31.823 -0.050 0.000 0.642 70 V HN 0.951 nan 8.190 nan 0.000 0.446 71 S N 0.485 116.159 115.700 -0.044 0.000 2.383 71 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 71 S C 2.050 176.621 174.600 -0.048 0.000 1.030 71 S CA 1.370 59.543 58.200 -0.044 0.000 1.002 71 S CB -0.729 62.448 63.200 -0.039 0.000 0.829 71 S HN 0.717 nan 8.310 nan 0.000 0.467 72 G N 0.752 109.523 108.800 -0.049 0.000 2.422 72 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 72 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 72 G C 1.355 176.219 174.900 -0.060 0.000 1.146 72 G CA 0.517 45.584 45.100 -0.055 0.000 0.769 72 G HN 0.482 nan 8.290 nan 0.000 0.547 73 Q N -0.438 119.327 119.800 -0.058 0.000 2.123 73 Q HA 0.066 4.406 4.340 -0.000 0.000 0.196 73 Q C 2.857 178.834 176.000 -0.038 0.000 0.958 73 Q CA 0.657 56.429 55.803 -0.050 0.000 0.841 73 Q CB -0.045 28.659 28.738 -0.057 0.000 0.915 73 Q HN 0.356 nan 8.270 nan 0.000 0.455 74 V N 1.412 121.301 119.914 -0.043 0.000 2.332 74 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 74 V C 2.331 178.396 176.094 -0.048 0.000 1.055 74 V CA 2.103 64.380 62.300 -0.039 0.000 1.038 74 V CB -0.576 31.222 31.823 -0.040 0.000 0.651 74 V HN 0.421 nan 8.190 nan 0.000 0.450 75 Q N -0.581 119.180 119.800 -0.064 0.000 2.124 75 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 75 Q C 2.261 178.181 176.000 -0.134 0.000 0.977 75 Q CA 1.627 57.378 55.803 -0.086 0.000 0.850 75 Q CB -0.097 28.589 28.738 -0.086 0.000 0.901 75 Q HN 0.616 nan 8.270 nan 0.000 0.429 76 L N -0.440 120.701 121.223 -0.136 0.000 2.056 76 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 76 L C 2.407 179.191 176.870 -0.145 0.000 1.078 76 L CA 0.722 55.422 54.840 -0.234 0.000 0.749 76 L CB -0.401 41.602 42.059 -0.094 0.000 0.901 76 L HN 0.123 nan 8.230 nan 0.000 0.433 77 V N 0.326 120.256 119.914 0.026 0.000 2.295 77 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 77 V C 2.043 178.161 176.094 0.040 0.000 1.049 77 V CA 2.318 64.681 62.300 0.105 0.000 1.024 77 V CB -0.754 31.101 31.823 0.053 0.000 0.648 77 V HN 0.514 nan 8.190 nan 0.000 0.447 78 N N 0.301 118.987 118.700 -0.024 0.000 2.104 78 N HA -0.233 4.507 4.740 -0.000 0.000 0.190 78 N C 1.796 177.269 175.510 -0.062 0.000 1.024 78 N CA 1.544 54.575 53.050 -0.032 0.000 0.853 78 N CB -0.234 38.227 38.487 -0.044 0.000 1.008 78 N HN 0.519 nan 8.380 nan 0.000 0.424 79 N N 0.300 118.904 118.700 -0.159 0.000 2.120 79 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 79 N C 1.220 176.599 175.510 -0.220 0.000 1.024 79 N CA 1.184 54.096 53.050 -0.231 0.000 0.852 79 N CB -0.132 38.124 38.487 -0.384 0.000 1.003 79 N HN 0.077 nan 8.380 nan 0.000 0.424 80 F N 0.065 119.906 119.950 -0.182 0.000 2.171 80 F HA -0.066 4.461 4.527 -0.000 0.000 0.300 80 F C 2.330 178.093 175.800 -0.063 0.000 1.090 80 F CA 0.607 58.407 58.000 -0.334 0.000 1.293 80 F CB -0.814 37.884 39.000 -0.503 0.000 1.013 80 F HN -0.076 nan 8.300 nan 0.000 0.486 81 V N 0.207 120.213 119.914 0.153 0.000 2.343 81 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 81 V C 1.857 178.020 176.094 0.115 0.000 1.051 81 V CA 2.212 64.592 62.300 0.134 0.000 1.036 81 V CB -0.865 31.006 31.823 0.081 0.000 0.654 81 V HN 0.383 nan 8.190 nan 0.000 0.451 82 N N -0.288 118.453 118.700 0.069 0.000 2.223 82 N HA -0.197 4.543 4.740 -0.000 0.000 0.185 82 N C 1.742 177.304 175.510 0.087 0.000 1.016 82 N CA 0.931 54.013 53.050 0.054 0.000 0.863 82 N CB -0.110 38.384 38.487 0.013 0.000 0.983 82 N HN 0.593 nan 8.380 nan 0.000 0.429 83 Q N -0.268 119.617 119.800 0.140 0.000 2.444 83 Q HA 0.086 4.426 4.340 -0.000 0.000 0.206 83 Q C 0.621 176.763 176.000 0.237 0.000 0.948 83 Q CA 0.333 56.257 55.803 0.202 0.000 0.946 83 Q CB 0.651 29.569 28.738 0.300 0.000 1.027 83 Q HN 0.459 nan 8.270 nan 0.000 0.513 84 G N 0.592 109.530 108.800 0.230 0.000 2.142 84 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.225 84 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.225 84 G C -0.406 174.614 174.900 0.200 0.000 1.015 84 G CA -0.446 44.757 45.100 0.172 0.000 0.716 84 G HN 0.346 nan 8.290 nan 0.000 0.508 85 Y N 0.543 120.900 120.300 0.094 0.000 2.480 85 Y HA 0.168 4.718 4.550 -0.000 0.000 0.338 85 Y C 1.749 177.675 175.900 0.042 0.000 1.220 85 Y CA 0.321 58.464 58.100 0.071 0.000 1.430 85 Y CB 0.610 39.119 38.460 0.083 0.000 1.311 85 Y HN 0.194 nan 8.280 nan 0.000 0.575 86 D N 1.611 122.072 120.400 0.101 0.000 2.249 86 D HA 0.122 4.762 4.640 -0.000 0.000 0.205 86 D C 0.036 176.386 176.300 0.084 0.000 0.962 86 D CA 0.753 54.792 54.000 0.066 0.000 0.860 86 D CB 0.395 41.201 40.800 0.010 0.000 0.955 86 D HN 0.466 nan 8.370 nan 0.000 0.505 87 A N 0.389 123.273 122.820 0.107 0.000 2.594 87 A HA 0.650 4.970 4.320 -0.000 0.000 0.295 87 A C -1.431 176.201 177.584 0.080 0.000 1.071 87 A CA -0.581 51.510 52.037 0.091 0.000 0.685 87 A CB 1.550 20.595 19.000 0.075 0.000 1.285 87 A HN 0.017 nan 8.150 nan 0.000 0.405 88 I N 1.688 122.292 120.570 0.057 0.000 2.499 88 I HA 0.439 4.609 4.170 -0.000 0.000 0.288 88 I C -1.088 175.054 176.117 0.042 0.000 1.048 88 I CA -0.319 60.982 61.300 0.002 0.000 1.062 88 I CB 2.000 40.000 38.000 0.001 0.000 1.238 88 I HN 0.505 nan 8.210 nan 0.000 0.426 89 I N 6.861 127.447 120.570 0.026 0.000 2.389 89 I HA 0.539 4.709 4.170 -0.000 0.000 0.288 89 I C -0.750 175.376 176.117 0.014 0.000 0.999 89 I CA -0.811 60.528 61.300 0.065 0.000 1.129 89 I CB 2.078 40.133 38.000 0.092 0.000 1.288 89 I HN 0.246 nan 8.210 nan 0.000 0.444 90 V N 4.962 124.976 119.914 0.167 0.000 2.925 90 V HA 0.486 4.606 4.120 -0.000 0.000 0.311 90 V C -0.680 175.463 176.094 0.082 0.000 1.104 90 V CA -0.296 62.088 62.300 0.139 0.000 0.954 90 V CB 2.558 34.401 31.823 0.033 0.000 1.022 90 V HN 0.713 nan 8.190 nan 0.000 0.427 91 S N 5.151 120.758 115.700 -0.155 0.000 2.404 91 S HA 0.693 5.163 4.470 -0.000 0.000 0.309 91 S C 0.134 174.619 174.600 -0.191 0.000 1.076 91 S CA 0.024 57.973 58.200 -0.419 0.000 1.095 91 S CB 0.298 63.066 63.200 -0.719 0.000 0.972 91 S HN 1.583 nan 8.310 nan 0.000 0.484 92 A N 4.774 127.511 122.820 -0.139 0.000 2.491 92 A HA 0.294 4.614 4.320 -0.000 0.000 0.261 92 A C 1.289 178.811 177.584 -0.104 0.000 1.101 92 A CA -0.375 51.594 52.037 -0.114 0.000 0.772 92 A CB 0.170 19.098 19.000 -0.121 0.000 1.043 92 A HN 0.838 nan 8.150 nan 0.000 0.501 93 V N 2.510 122.367 119.914 -0.095 0.000 2.626 93 V HA -0.036 4.084 4.120 -0.000 0.000 0.252 93 V C 1.372 177.423 176.094 -0.072 0.000 1.067 93 V CA 2.244 64.498 62.300 -0.077 0.000 1.081 93 V CB -0.202 31.576 31.823 -0.075 0.000 0.686 93 V HN 0.888 nan 8.190 nan 0.000 0.468 94 S N -1.897 113.753 115.700 -0.084 0.000 2.536 94 S HA 0.475 4.945 4.470 -0.000 0.000 0.287 94 S C -2.216 172.314 174.600 -0.117 0.000 1.101 94 S CA -1.158 56.988 58.200 -0.090 0.000 0.950 94 S CB 2.091 65.244 63.200 -0.078 0.000 1.056 94 S HN 0.000 nan 8.310 nan 0.000 0.481 95 P HA 0.097 nan 4.420 nan 0.000 0.219 95 P C -0.165 177.033 177.300 -0.169 0.000 1.150 95 P CA 1.084 64.074 63.100 -0.183 0.000 0.814 95 P CB 0.158 31.734 31.700 -0.207 0.000 0.787 96 D N -2.164 118.156 120.400 -0.133 0.000 2.455 96 D HA 0.068 4.708 4.640 -0.000 0.000 0.228 96 D C 2.124 178.368 176.300 -0.093 0.000 1.070 96 D CA 0.437 54.367 54.000 -0.117 0.000 0.881 96 D CB -0.897 39.840 40.800 -0.105 0.000 1.087 96 D HN -0.027 nan 8.370 nan 0.000 0.498 97 G N 0.918 109.668 108.800 -0.084 0.000 2.503 97 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.221 97 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.221 97 G C 1.221 176.083 174.900 -0.064 0.000 1.131 97 G CA 0.847 45.906 45.100 -0.069 0.000 0.756 97 G HN 0.165 nan 8.290 nan 0.000 0.572 98 L N 0.050 121.231 121.223 -0.070 0.000 2.567 98 L HA 0.252 4.592 4.340 -0.000 0.000 0.225 98 L C 2.592 179.428 176.870 -0.057 0.000 1.119 98 L CA -0.037 54.769 54.840 -0.058 0.000 0.871 98 L CB -0.246 41.779 42.059 -0.056 0.000 1.036 98 L HN 0.166 nan 8.230 nan 0.000 0.459 99 c N 0.755 119.312 118.600 -0.071 0.000 2.398 99 c HA -0.154 4.416 4.570 -0.000 0.000 0.276 99 c C 0.319 174.377 174.090 -0.054 0.000 1.222 99 c CA 1.069 57.355 56.329 -0.072 0.000 1.746 99 c CB -1.365 41.090 42.510 -0.090 0.000 2.039 99 c HN 0.378 nan 8.230 nan 0.000 0.470 100 P HA -0.092 nan 4.420 nan 0.000 0.215 100 P C 1.602 178.885 177.300 -0.027 0.000 1.153 100 P CA 2.499 65.577 63.100 -0.036 0.000 0.853 100 P CB -0.185 31.494 31.700 -0.035 0.000 0.788 101 A N -0.836 121.968 122.820 -0.026 0.000 1.898 101 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 101 A C 2.188 179.768 177.584 -0.008 0.000 1.181 101 A CA 1.319 53.346 52.037 -0.016 0.000 0.620 101 A CB -1.587 17.403 19.000 -0.017 0.000 0.819 101 A HN 0.103 nan 8.150 nan 0.000 0.442 102 L N -0.870 120.344 121.223 -0.015 0.000 2.093 102 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 102 L C 2.536 179.401 176.870 -0.008 0.000 1.085 102 L CA 1.356 56.191 54.840 -0.008 0.000 0.755 102 L CB -0.394 41.654 42.059 -0.019 0.000 0.904 102 L HN 0.337 nan 8.230 nan 0.000 0.435 103 K N -0.078 120.311 120.400 -0.019 0.000 2.057 103 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 103 K C 2.249 178.847 176.600 -0.005 0.000 1.050 103 K CA 0.992 57.269 56.287 -0.017 0.000 0.935 103 K CB -0.108 32.376 32.500 -0.027 0.000 0.715 103 K HN 0.162 nan 8.250 nan 0.000 0.439 104 R N 0.936 121.434 120.500 -0.004 0.000 2.091 104 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 104 R C 2.190 178.498 176.300 0.014 0.000 1.136 104 R CA 1.485 57.587 56.100 0.003 0.000 0.959 104 R CB -0.221 30.079 30.300 0.001 0.000 0.856 104 R HN 0.177 nan 8.270 nan 0.000 0.437 105 A N 0.982 123.813 122.820 0.019 0.000 1.865 105 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 105 A C 2.257 179.860 177.584 0.033 0.000 1.191 105 A CA 1.774 53.832 52.037 0.034 0.000 0.623 105 A CB -0.511 18.514 19.000 0.041 0.000 0.826 105 A HN 0.374 nan 8.150 nan 0.000 0.444 106 M N -0.966 118.648 119.600 0.023 0.000 2.159 106 M HA -0.228 4.252 4.480 -0.000 0.000 0.263 106 M C 2.364 178.676 176.300 0.021 0.000 1.063 106 M CA 1.658 56.971 55.300 0.022 0.000 1.110 106 M CB -0.500 32.107 32.600 0.013 0.000 1.374 106 M HN 0.503 nan 8.290 nan 0.000 0.411 107 Q N -0.083 119.726 119.800 0.016 0.000 2.226 107 Q HA -0.116 4.223 4.340 -0.000 0.000 0.204 107 Q C 1.706 177.717 176.000 0.019 0.000 0.975 107 Q CA 1.053 56.864 55.803 0.015 0.000 0.866 107 Q CB -0.085 28.658 28.738 0.010 0.000 0.915 107 Q HN 0.506 nan 8.270 nan 0.000 0.440 108 R N -0.973 119.541 120.500 0.024 0.000 2.310 108 R HA 0.080 4.420 4.340 -0.000 0.000 0.202 108 R C 0.875 177.195 176.300 0.033 0.000 0.933 108 R CA 0.599 56.717 56.100 0.029 0.000 1.054 108 R CB 0.614 30.935 30.300 0.034 0.000 0.985 108 R HN 0.373 nan 8.270 nan 0.000 0.489 109 G N 0.433 109.253 108.800 0.033 0.000 2.179 109 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 109 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 109 G C 0.150 175.077 174.900 0.044 0.000 0.990 109 G CA -0.237 44.885 45.100 0.035 0.000 0.646 109 G HN 0.099 nan 8.290 nan 0.000 0.517 110 V N 2.393 122.338 119.914 0.052 0.000 2.614 110 V HA 0.410 4.530 4.120 -0.000 0.000 0.291 110 V C 0.508 176.637 176.094 0.059 0.000 1.049 110 V CA -0.593 61.746 62.300 0.065 0.000 1.038 110 V CB 1.475 33.346 31.823 0.080 0.000 0.980 110 V HN 0.213 nan 8.190 nan 0.000 0.481 111 K N 4.971 125.411 120.400 0.066 0.000 2.297 111 K HA 0.473 4.792 4.320 -0.000 0.000 0.286 111 K C -0.657 175.990 176.600 0.077 0.000 1.053 111 K CA -0.324 56.006 56.287 0.072 0.000 0.940 111 K CB 1.105 33.657 32.500 0.087 0.000 1.019 111 K HN 0.363 nan 8.250 nan 0.000 0.475 112 I N 4.675 125.286 120.570 0.069 0.000 2.433 112 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 112 I C -0.337 175.842 176.117 0.102 0.000 1.001 112 I CA -0.970 60.373 61.300 0.073 0.000 1.119 112 I CB 1.115 39.141 38.000 0.044 0.000 1.289 112 I HN 0.342 nan 8.210 nan 0.000 0.438 113 L N 4.787 126.094 121.223 0.140 0.000 2.376 113 L HA 0.695 5.035 4.340 -0.000 0.000 0.258 113 L C 0.280 177.286 176.870 0.227 0.000 1.013 113 L CA -0.378 54.588 54.840 0.209 0.000 0.822 113 L CB 2.282 44.496 42.059 0.258 0.000 1.388 113 L HN 0.718 nan 8.230 nan 0.000 0.413 114 T N -2.487 112.250 114.554 0.304 0.000 2.924 114 T HA 0.817 5.167 4.350 -0.000 0.000 0.291 114 T C -1.339 173.701 174.700 0.566 0.000 1.045 114 T CA -0.645 61.659 62.100 0.340 0.000 1.015 114 T CB 1.981 70.966 68.868 0.195 0.000 1.103 114 T HN 0.715 nan 8.240 nan 0.000 0.496 115 W N 1.669 123.143 121.300 0.291 0.000 3.167 115 W HA 0.542 5.202 4.660 -0.000 0.000 0.324 115 W C -0.057 176.707 176.519 0.409 0.000 1.230 115 W CA -0.589 56.945 57.345 0.314 0.000 1.184 115 W CB 0.319 29.910 29.460 0.218 0.000 1.414 115 W HN 0.835 nan 8.180 nan 0.000 0.551 116 D N 1.479 122.065 120.400 0.310 0.000 4.428 116 D HA -0.241 4.399 4.640 -0.000 0.000 0.207 116 D C -0.458 176.005 176.300 0.272 0.000 0.964 116 D CA 2.742 56.847 54.000 0.175 0.000 2.109 116 D CB -1.380 39.264 40.800 -0.261 0.000 1.140 116 D HN 0.351 nan 8.370 nan 0.000 0.408 117 S N 0.734 116.474 115.700 0.066 0.000 2.449 117 S HA 0.466 4.936 4.470 -0.000 0.000 0.310 117 S C -0.862 173.642 174.600 -0.161 0.000 1.096 117 S CA -0.527 57.676 58.200 0.005 0.000 1.095 117 S CB 1.756 64.933 63.200 -0.037 0.000 1.007 117 S HN 0.406 nan 8.310 nan 0.000 0.474 118 D N 1.901 122.016 120.400 -0.476 0.000 2.348 118 D HA 0.506 5.146 4.640 -0.000 0.000 0.249 118 D C 0.579 176.644 176.300 -0.391 0.000 1.110 118 D CA -0.080 53.502 54.000 -0.696 0.000 0.967 118 D CB 1.170 41.168 40.800 -1.338 0.000 1.139 118 D HN 0.527 nan 8.370 nan 0.000 0.466 119 T N -0.816 113.547 114.554 -0.320 0.000 2.889 119 T HA 0.428 4.778 4.350 -0.000 0.000 0.278 119 T C 0.236 174.721 174.700 -0.359 0.000 0.995 119 T CA -1.004 60.935 62.100 -0.268 0.000 0.966 119 T CB 0.644 69.407 68.868 -0.175 0.000 1.237 119 T HN 0.099 nan 8.240 nan 0.000 0.591 120 K N 2.342 122.544 120.400 -0.330 0.000 2.436 120 K HA 0.142 4.462 4.320 -0.000 0.000 0.275 120 K C -1.399 175.010 176.600 -0.317 0.000 0.999 120 K CA -1.970 54.084 56.287 -0.390 0.000 0.980 120 K CB 0.524 32.846 32.500 -0.297 0.000 0.919 120 K HN 0.439 nan 8.250 nan 0.000 0.484 121 P HA -0.174 nan 4.420 nan 0.000 0.218 121 P C 0.151 177.283 177.300 -0.280 0.000 1.146 121 P CA 1.470 64.503 63.100 -0.113 0.000 0.813 121 P CB 0.361 32.137 31.700 0.128 0.000 0.778 122 E N -0.973 118.895 120.200 -0.552 0.000 2.482 122 E HA -0.041 4.309 4.350 -0.000 0.000 0.196 122 E C 1.399 177.870 176.600 -0.214 0.000 1.047 122 E CA 0.574 56.662 56.400 -0.520 0.000 0.869 122 E CB -0.810 28.544 29.700 -0.577 0.000 0.836 122 E HN 0.322 nan 8.360 nan 0.000 0.520 123 c N 1.601 120.095 118.600 -0.176 0.000 2.754 123 c HA 0.344 4.914 4.570 -0.000 0.000 0.276 123 c C 0.696 174.749 174.090 -0.062 0.000 1.264 123 c CA -0.669 55.595 56.329 -0.109 0.000 1.700 123 c CB -1.382 41.057 42.510 -0.118 0.000 1.885 123 c HN 0.276 nan 8.230 nan 0.000 0.607 124 R N -1.008 119.464 120.500 -0.048 0.000 2.747 124 R HA 0.367 4.707 4.340 -0.000 0.000 0.272 124 R C -0.304 175.977 176.300 -0.032 0.000 1.032 124 R CA -0.220 55.873 56.100 -0.011 0.000 0.896 124 R CB 0.428 30.744 30.300 0.027 0.000 1.253 124 R HN -0.091 nan 8.270 nan 0.000 0.461 125 S N -0.675 114.981 115.700 -0.073 0.000 2.384 125 S HA 0.310 4.780 4.470 -0.000 0.000 0.217 125 S C -0.364 173.948 174.600 -0.480 0.000 1.041 125 S CA 0.667 58.676 58.200 -0.318 0.000 0.948 125 S CB -0.121 62.844 63.200 -0.391 0.000 0.872 125 S HN 0.476 nan 8.310 nan 0.000 0.512 126 Y N -0.316 120.074 120.300 0.150 0.000 2.499 126 Y HA 0.529 5.079 4.550 -0.000 0.000 0.347 126 Y C -0.982 175.073 175.900 0.257 0.000 0.987 126 Y CA -1.299 56.908 58.100 0.179 0.000 1.044 126 Y CB 1.167 39.708 38.460 0.135 0.000 1.245 126 Y HN 0.152 nan 8.280 nan 0.000 0.461 127 Y N 4.296 124.765 120.300 0.281 0.000 2.356 127 Y HA 0.477 5.027 4.550 -0.000 0.000 0.334 127 Y C -0.975 175.048 175.900 0.205 0.000 0.958 127 Y CA -2.251 55.981 58.100 0.221 0.000 1.196 127 Y CB 0.555 39.133 38.460 0.197 0.000 1.137 127 Y HN 0.458 nan 8.280 nan 0.000 0.485 128 I N 6.845 127.476 120.570 0.102 0.000 2.311 128 I HA 0.075 4.245 4.170 -0.000 0.000 0.297 128 I C 0.268 176.146 176.117 -0.398 0.000 1.131 128 I CA 0.212 61.481 61.300 -0.051 0.000 1.289 128 I CB -0.649 37.447 38.000 0.160 0.000 1.446 128 I HN 0.679 nan 8.210 nan 0.000 0.524 129 N N 5.814 124.103 118.700 -0.685 0.000 2.426 129 N HA 0.097 4.837 4.740 -0.000 0.000 0.275 129 N C 1.400 176.609 175.510 -0.501 0.000 1.019 129 N CA -0.556 51.989 53.050 -0.842 0.000 0.941 129 N CB 1.232 39.199 38.487 -0.865 0.000 1.123 129 N HN 0.457 nan 8.380 nan 0.000 0.486 130 Q N 2.592 122.014 119.800 -0.629 0.000 2.170 130 Q HA 0.023 4.363 4.340 -0.000 0.000 0.203 130 Q C 0.366 176.027 176.000 -0.566 0.000 0.976 130 Q CA 0.868 56.143 55.803 -0.880 0.000 0.858 130 Q CB 0.095 27.573 28.738 -2.098 0.000 0.907 130 Q HN 0.638 nan 8.270 nan 0.000 0.433 131 G N 0.605 109.149 108.800 -0.426 0.000 2.404 131 G HA2 0.262 4.222 3.960 -0.000 0.000 0.298 131 G HA3 0.262 4.222 3.960 -0.000 0.000 0.298 131 G C -0.815 174.008 174.900 -0.128 0.000 1.577 131 G CA -0.327 44.620 45.100 -0.256 0.000 0.847 131 G HN 0.214 nan 8.290 nan 0.000 0.598 132 T N -0.387 114.134 114.554 -0.054 0.000 2.766 132 T HA 0.501 4.851 4.350 -0.000 0.000 0.295 132 T C -1.382 173.372 174.700 0.090 0.000 1.024 132 T CA -0.899 61.222 62.100 0.036 0.000 1.018 132 T CB 1.790 70.672 68.868 0.023 0.000 1.002 132 T HN 0.121 nan 8.240 nan 0.000 0.532 133 P HA -0.087 nan 4.420 nan 0.000 0.216 133 P C 1.429 178.847 177.300 0.197 0.000 1.150 133 P CA 1.274 64.573 63.100 0.330 0.000 0.837 133 P CB -0.009 31.871 31.700 0.300 0.000 0.786 134 K N 0.013 120.482 120.400 0.116 0.000 2.097 134 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 134 K C 2.001 178.638 176.600 0.061 0.000 1.050 134 K CA 1.616 57.952 56.287 0.082 0.000 0.938 134 K CB -1.204 31.327 32.500 0.051 0.000 0.718 134 K HN 0.094 nan 8.250 nan 0.000 0.442 135 Q N 0.430 120.249 119.800 0.031 0.000 2.050 135 Q HA -0.023 4.317 4.340 -0.000 0.000 0.202 135 Q C 2.221 178.227 176.000 0.009 0.000 0.980 135 Q CA 1.817 57.622 55.803 0.003 0.000 0.840 135 Q CB -0.218 28.497 28.738 -0.038 0.000 0.898 135 Q HN 0.332 nan 8.270 nan 0.000 0.424 136 L N -0.426 120.775 121.223 -0.037 0.000 2.109 136 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 136 L C 2.405 179.378 176.870 0.172 0.000 1.086 136 L CA 0.991 55.809 54.840 -0.036 0.000 0.760 136 L CB -0.755 40.985 42.059 -0.532 0.000 0.910 136 L HN 0.335 nan 8.230 nan 0.000 0.437 137 G N -1.001 107.896 108.800 0.161 0.000 2.422 137 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 137 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 137 G C 1.818 176.806 174.900 0.147 0.000 1.146 137 G CA 1.038 46.255 45.100 0.195 0.000 0.769 137 G HN 0.343 nan 8.290 nan 0.000 0.547 138 S N -0.133 115.634 115.700 0.112 0.000 2.368 138 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 138 S C 2.507 177.166 174.600 0.099 0.000 1.030 138 S CA 1.473 59.726 58.200 0.090 0.000 0.999 138 S CB -0.300 62.935 63.200 0.059 0.000 0.844 138 S HN 0.382 nan 8.310 nan 0.000 0.459 139 M N 0.731 120.404 119.600 0.121 0.000 2.080 139 M HA -0.120 4.360 4.480 -0.000 0.000 0.260 139 M C 2.095 178.461 176.300 0.110 0.000 1.068 139 M CA 1.543 56.928 55.300 0.142 0.000 1.109 139 M CB -0.622 32.128 32.600 0.249 0.000 1.342 139 M HN 0.347 nan 8.290 nan 0.000 0.405 140 L N -0.751 120.512 121.223 0.066 0.000 2.012 140 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 140 L C 2.391 179.278 176.870 0.027 0.000 1.073 140 L CA 1.068 55.873 54.840 -0.058 0.000 0.748 140 L CB -0.796 41.197 42.059 -0.110 0.000 0.891 140 L HN 0.158 nan 8.230 nan 0.000 0.431 141 V N -0.455 119.517 119.914 0.098 0.000 2.453 141 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 141 V C 2.306 178.485 176.094 0.142 0.000 1.048 141 V CA 1.550 63.937 62.300 0.144 0.000 1.049 141 V CB -0.467 31.441 31.823 0.142 0.000 0.672 141 V HN 0.438 nan 8.190 nan 0.000 0.457 142 E N -0.246 120.023 120.200 0.116 0.000 2.106 142 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 142 E C 2.243 178.920 176.600 0.128 0.000 0.984 142 E CA 1.319 57.787 56.400 0.113 0.000 0.806 142 E CB -0.183 29.562 29.700 0.076 0.000 0.750 142 E HN 0.539 nan 8.360 nan 0.000 0.458 143 M N 0.285 119.952 119.600 0.112 0.000 2.132 143 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 143 M C 2.537 178.902 176.300 0.108 0.000 1.065 143 M CA 1.284 56.657 55.300 0.121 0.000 1.122 143 M CB -0.211 32.437 32.600 0.080 0.000 1.365 143 M HN 0.125 nan 8.290 nan 0.000 0.411 144 A N 0.521 123.389 122.820 0.080 0.000 1.877 144 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 144 A C 2.356 180.005 177.584 0.109 0.000 1.186 144 A CA 1.966 54.026 52.037 0.038 0.000 0.620 144 A CB -0.975 18.050 19.000 0.042 0.000 0.822 144 A HN 0.498 nan 8.150 nan 0.000 0.443 145 A N -1.327 121.645 122.820 0.255 0.000 1.972 145 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 145 A C 2.022 179.740 177.584 0.225 0.000 1.169 145 A CA 1.762 53.959 52.037 0.267 0.000 0.635 145 A CB -0.994 18.117 19.000 0.187 0.000 0.810 145 A HN 0.828 nan 8.150 nan 0.000 0.446 146 H N -1.256 117.861 119.070 0.078 0.000 2.387 146 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 146 H C 2.075 177.420 175.328 0.028 0.000 1.090 146 H CA 1.354 57.432 56.048 0.051 0.000 1.332 146 H CB 0.188 29.973 29.762 0.038 0.000 1.386 146 H HN 0.504 nan 8.280 nan 0.000 0.516 147 Q N 0.334 120.131 119.800 -0.004 0.000 2.134 147 Q HA 0.049 4.389 4.340 -0.000 0.000 0.195 147 Q C 0.808 176.758 176.000 -0.084 0.000 0.958 147 Q CA 0.189 55.923 55.803 -0.114 0.000 0.840 147 Q CB 0.358 29.019 28.738 -0.129 0.000 0.918 147 Q HN 0.191 nan 8.270 nan 0.000 0.467 148 V N 4.401 124.259 119.914 -0.094 0.000 2.617 148 V HA -0.092 4.028 4.120 -0.000 0.000 0.304 148 V C 0.671 176.743 176.094 -0.038 0.000 1.040 148 V CA 0.978 63.189 62.300 -0.149 0.000 1.149 148 V CB 0.510 32.131 31.823 -0.337 0.000 0.914 148 V HN 0.414 nan 8.190 nan 0.000 0.487 149 D N 2.788 123.158 120.400 -0.049 0.000 2.513 149 D HA 0.145 4.785 4.640 -0.000 0.000 0.222 149 D C 0.206 176.514 176.300 0.013 0.000 1.210 149 D CA -0.235 53.767 54.000 0.003 0.000 0.825 149 D CB 0.385 41.181 40.800 -0.007 0.000 1.037 149 D HN 0.463 nan 8.370 nan 0.000 0.506 150 K N 0.444 120.840 120.400 -0.006 0.000 2.316 150 K HA 0.223 4.543 4.320 -0.000 0.000 0.251 150 K C 0.496 177.150 176.600 0.091 0.000 0.934 150 K CA -0.606 55.690 56.287 0.015 0.000 0.802 150 K CB 2.811 35.290 32.500 -0.036 0.000 1.171 150 K HN -0.146 nan 8.250 nan 0.000 0.426 151 E N 2.063 122.337 120.200 0.124 0.000 2.106 151 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 151 E C -0.179 176.570 176.600 0.249 0.000 0.984 151 E CA 1.253 57.775 56.400 0.203 0.000 0.806 151 E CB 0.356 30.139 29.700 0.138 0.000 0.750 151 E HN 0.283 nan 8.360 nan 0.000 0.458 152 K N 0.904 121.387 120.400 0.139 0.000 3.000 152 K HA 0.312 4.632 4.320 -0.000 0.000 0.239 152 K C -0.734 175.882 176.600 0.026 0.000 1.269 152 K CA -0.494 55.868 56.287 0.124 0.000 1.220 152 K CB 1.226 33.775 32.500 0.081 0.000 1.645 152 K HN 0.049 nan 8.250 nan 0.000 0.423 153 A N 1.738 124.509 122.820 -0.081 0.000 2.445 153 A HA 0.144 4.464 4.320 -0.000 0.000 0.242 153 A C -0.039 177.385 177.584 -0.267 0.000 1.075 153 A CA -0.008 51.826 52.037 -0.339 0.000 0.777 153 A CB 0.356 18.839 19.000 -0.862 0.000 1.013 153 A HN 0.196 nan 8.150 nan 0.000 0.493 154 K N 1.654 121.912 120.400 -0.238 0.000 2.265 154 K HA 0.546 4.866 4.320 -0.000 0.000 0.267 154 K C -1.002 175.451 176.600 -0.246 0.000 0.994 154 K CA -0.319 55.866 56.287 -0.170 0.000 0.860 154 K CB 1.453 33.888 32.500 -0.108 0.000 1.099 154 K HN 0.375 nan 8.250 nan 0.000 0.448 155 V N 1.144 120.936 119.914 -0.203 0.000 2.769 155 V HA 0.743 4.863 4.120 -0.000 0.000 0.312 155 V C -0.478 175.517 176.094 -0.165 0.000 1.061 155 V CA -1.149 61.018 62.300 -0.222 0.000 0.931 155 V CB 2.011 33.721 31.823 -0.189 0.000 1.010 155 V HN 0.823 nan 8.190 nan 0.000 0.433 156 A N 2.900 125.595 122.820 -0.209 0.000 2.355 156 A HA 0.891 5.211 4.320 -0.000 0.000 0.317 156 A C -1.333 176.183 177.584 -0.114 0.000 1.094 156 A CA -0.361 51.586 52.037 -0.151 0.000 0.764 156 A CB 0.962 19.819 19.000 -0.239 0.000 1.230 156 A HN 0.577 nan 8.150 nan 0.000 0.448 157 F N 0.960 120.894 119.950 -0.026 0.000 2.421 157 F HA 0.626 5.153 4.527 -0.000 0.000 0.337 157 F C -0.329 175.568 175.800 0.162 0.000 1.105 157 F CA -0.237 57.808 58.000 0.074 0.000 1.049 157 F CB 1.636 40.699 39.000 0.104 0.000 1.139 157 F HN 0.525 nan 8.300 nan 0.000 0.479 158 F N 6.494 126.543 119.950 0.165 0.000 2.730 158 F HA 0.486 5.013 4.527 0.000 0.000 0.335 158 F C -1.650 174.289 175.800 0.231 0.000 1.212 158 F CA -0.655 57.379 58.000 0.056 0.000 1.016 158 F CB 0.725 39.697 39.000 -0.046 0.000 1.290 158 F HN 0.575 nan 8.300 nan 0.000 0.495 159 Y N 1.622 121.799 120.300 -0.205 0.000 2.967 159 Y HA 0.461 5.011 4.550 -0.000 0.000 0.311 159 Y C 0.570 176.396 175.900 -0.124 0.000 1.555 159 Y CA -0.498 57.474 58.100 -0.214 0.000 1.084 159 Y CB 0.416 38.895 38.460 0.031 0.000 1.508 159 Y HN 0.261 nan 8.280 nan 0.000 0.457 160 S N 0.689 116.409 115.700 0.033 0.000 2.398 160 S HA -0.002 4.468 4.470 -0.000 0.000 0.220 160 S C 0.497 174.895 174.600 -0.337 0.000 1.038 160 S CA 1.756 59.891 58.200 -0.107 0.000 1.080 160 S CB -0.751 62.453 63.200 0.007 0.000 1.039 160 S HN 1.073 nan 8.310 nan 0.000 0.419 161 S N -0.871 114.631 115.700 -0.330 0.000 2.588 161 S HA 0.511 4.981 4.470 -0.000 0.000 0.269 161 S C -2.845 171.320 174.600 -0.726 0.000 1.157 161 S CA -0.839 56.900 58.200 -0.768 0.000 0.824 161 S CB 1.617 64.547 63.200 -0.450 0.000 1.126 161 S HN 0.244 nan 8.310 nan 0.000 0.464 162 P HA 0.082 nan 4.420 nan 0.000 0.245 162 P C 1.057 178.243 177.300 -0.190 0.000 1.212 162 P CA 0.928 63.735 63.100 -0.489 0.000 0.774 162 P CB -0.253 31.106 31.700 -0.567 0.000 0.999 163 T N -4.440 109.998 114.554 -0.195 0.000 3.000 163 T HA 0.092 4.442 4.350 -0.000 0.000 0.248 163 T C 0.823 175.481 174.700 -0.070 0.000 1.034 163 T CA -0.094 61.945 62.100 -0.102 0.000 1.060 163 T CB -0.852 67.961 68.868 -0.092 0.000 0.983 163 T HN -0.091 nan 8.240 nan 0.000 0.482 164 V N 3.640 123.513 119.914 -0.068 0.000 2.509 164 V HA 0.079 4.199 4.120 -0.000 0.000 0.297 164 V C 1.448 177.495 176.094 -0.080 0.000 1.014 164 V CA 0.958 63.222 62.300 -0.060 0.000 1.127 164 V CB 0.114 31.914 31.823 -0.039 0.000 0.925 164 V HN 0.616 nan 8.190 nan 0.000 0.480 165 T N 5.292 119.785 114.554 -0.102 0.000 2.595 165 T HA -0.172 4.178 4.350 -0.000 0.000 0.264 165 T C 1.434 176.003 174.700 -0.219 0.000 1.058 165 T CA 2.055 64.084 62.100 -0.117 0.000 1.166 165 T CB -0.361 68.452 68.868 -0.091 0.000 0.863 165 T HN 1.046 nan 8.240 nan 0.000 0.415 166 D N 1.658 121.869 120.400 -0.315 0.000 2.092 166 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 166 D C 2.104 177.597 176.300 -1.346 0.000 0.994 166 D CA 1.436 55.049 54.000 -0.645 0.000 0.828 166 D CB -0.872 39.624 40.800 -0.508 0.000 0.963 166 D HN 0.417 nan 8.370 nan 0.000 0.450 167 Q N -0.265 118.894 119.800 -1.069 0.000 2.135 167 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 167 Q C 2.024 177.770 176.000 -0.423 0.000 0.981 167 Q CA 1.068 56.380 55.803 -0.820 0.000 0.856 167 Q CB -0.197 28.438 28.738 -0.172 0.000 0.902 167 Q HN 0.403 nan 8.270 nan 0.000 0.425 168 N N 0.420 118.989 118.700 -0.218 0.000 2.309 168 N HA -0.136 4.604 4.740 -0.000 0.000 0.182 168 N C 1.615 177.069 175.510 -0.094 0.000 1.018 168 N CA 0.945 53.956 53.050 -0.064 0.000 0.876 168 N CB 0.082 38.596 38.487 0.045 0.000 0.972 168 N HN 0.388 nan 8.380 nan 0.000 0.434 169 Q N -0.604 119.095 119.800 -0.169 0.000 2.083 169 Q HA -0.094 4.246 4.340 -0.000 0.000 0.198 169 Q C 1.766 177.838 176.000 0.119 0.000 0.969 169 Q CA 0.921 56.702 55.803 -0.037 0.000 0.838 169 Q CB -0.032 28.686 28.738 -0.033 0.000 0.900 169 Q HN 0.453 nan 8.270 nan 0.000 0.436 170 W N -0.139 121.196 121.300 0.057 0.000 2.381 170 W HA -0.084 4.576 4.660 -0.000 0.000 0.301 170 W C 2.055 178.591 176.519 0.028 0.000 1.205 170 W CA 0.268 57.666 57.345 0.088 0.000 1.285 170 W CB -1.103 28.468 29.460 0.186 0.000 1.133 170 W HN -0.025 nan 8.180 nan 0.000 0.521 171 V N 0.882 120.867 119.914 0.118 0.000 2.427 171 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 171 V C 2.448 178.475 176.094 -0.111 0.000 1.051 171 V CA 2.167 64.415 62.300 -0.086 0.000 1.048 171 V CB -0.854 30.727 31.823 -0.402 0.000 0.666 171 V HN 0.116 nan 8.190 nan 0.000 0.456 172 K N -0.195 120.181 120.400 -0.041 0.000 2.057 172 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 172 K C 2.186 178.793 176.600 0.011 0.000 1.049 172 K CA 1.483 57.754 56.287 -0.027 0.000 0.931 172 K CB -0.051 32.451 32.500 0.005 0.000 0.714 172 K HN 0.379 nan 8.250 nan 0.000 0.440 173 E N 0.246 120.489 120.200 0.071 0.000 2.106 173 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 173 E C 1.933 178.592 176.600 0.097 0.000 0.984 173 E CA 1.110 57.565 56.400 0.092 0.000 0.806 173 E CB -0.178 29.605 29.700 0.139 0.000 0.750 173 E HN 0.424 nan 8.360 nan 0.000 0.458 174 A N 1.729 124.629 122.820 0.133 0.000 1.873 174 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 174 A C 2.080 179.767 177.584 0.171 0.000 1.186 174 A CA 1.485 53.641 52.037 0.198 0.000 0.616 174 A CB -0.321 18.891 19.000 0.353 0.000 0.823 174 A HN 0.101 nan 8.150 nan 0.000 0.442 175 K N -0.302 120.114 120.400 0.025 0.000 2.147 175 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 175 K C 2.261 178.875 176.600 0.024 0.000 1.049 175 K CA 0.985 57.260 56.287 -0.021 0.000 0.936 175 K CB -0.277 32.099 32.500 -0.206 0.000 0.722 175 K HN 0.456 nan 8.250 nan 0.000 0.446 176 A N 1.900 124.730 122.820 0.017 0.000 1.873 176 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 176 A C 2.063 179.656 177.584 0.015 0.000 1.186 176 A CA 1.527 53.573 52.037 0.014 0.000 0.616 176 A CB -0.351 18.658 19.000 0.015 0.000 0.823 176 A HN 0.201 nan 8.150 nan 0.000 0.442 177 K N -0.276 120.143 120.400 0.032 0.000 2.103 177 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 177 K C 1.790 178.385 176.600 -0.008 0.000 1.048 177 K CA 1.600 57.896 56.287 0.015 0.000 0.930 177 K CB -0.314 32.215 32.500 0.047 0.000 0.716 177 K HN 0.524 nan 8.250 nan 0.000 0.444 178 I N 0.963 121.555 120.570 0.037 0.000 2.202 178 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 178 I C 2.465 178.561 176.117 -0.035 0.000 1.091 178 I CA 1.450 62.750 61.300 -0.001 0.000 1.368 178 I CB -0.357 37.740 38.000 0.160 0.000 1.058 178 I HN 0.309 nan 8.210 nan 0.000 0.410 179 S N 0.492 116.197 115.700 0.008 0.000 2.402 179 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 179 S C 1.858 176.433 174.600 -0.041 0.000 1.021 179 S CA 0.987 59.187 58.200 -0.001 0.000 0.974 179 S CB -0.449 62.759 63.200 0.013 0.000 0.800 179 S HN 0.522 nan 8.310 nan 0.000 0.484 180 Q N 0.846 120.612 119.800 -0.058 0.000 2.062 180 Q HA 0.080 4.420 4.340 -0.000 0.000 0.196 180 Q C 1.944 177.859 176.000 -0.141 0.000 0.967 180 Q CA 1.361 57.117 55.803 -0.078 0.000 0.832 180 Q CB -0.131 28.570 28.738 -0.062 0.000 0.899 180 Q HN 0.681 nan 8.270 nan 0.000 0.442 181 E N -0.703 119.366 120.200 -0.218 0.000 2.460 181 E HA 0.046 4.396 4.350 -0.000 0.000 0.200 181 E C -0.014 176.157 176.600 -0.715 0.000 1.011 181 E CA 0.156 56.312 56.400 -0.407 0.000 0.912 181 E CB 0.709 30.153 29.700 -0.427 0.000 0.953 181 E HN 0.263 nan 8.360 nan 0.000 0.494 182 H N 0.102 118.937 119.070 -0.392 0.000 2.616 182 H HA 0.122 4.678 4.556 -0.000 0.000 0.229 182 H C -1.943 173.159 175.328 -0.376 0.000 1.418 182 H CA -1.466 54.203 56.048 -0.632 0.000 1.248 182 H CB 0.738 29.553 29.762 -1.579 0.000 1.822 182 H HN 0.109 nan 8.280 nan 0.000 0.522 183 P HA -0.129 nan 4.420 nan 0.000 0.220 183 P C 1.593 178.936 177.300 0.071 0.000 1.144 183 P CA 1.108 64.201 63.100 -0.010 0.000 0.800 183 P CB 0.069 31.756 31.700 -0.023 0.000 0.772 184 G N -1.725 107.143 108.800 0.114 0.000 2.511 184 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.217 184 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.217 184 G C 0.157 175.258 174.900 0.336 0.000 1.133 184 G CA -0.177 45.046 45.100 0.205 0.000 0.792 184 G HN 0.146 nan 8.290 nan 0.000 0.539 185 W N 0.735 122.077 121.300 0.071 0.000 2.137 185 W HA 0.531 5.191 4.660 -0.000 0.000 0.344 185 W C 0.519 177.065 176.519 0.045 0.000 1.286 185 W CA -1.318 56.057 57.345 0.049 0.000 1.240 185 W CB 0.338 29.830 29.460 0.053 0.000 1.141 185 W HN 0.051 nan 8.180 nan 0.000 0.579 186 E N 2.055 122.398 120.200 0.238 0.000 2.246 186 E HA 0.296 4.646 4.350 -0.000 0.000 0.266 186 E C -1.161 175.504 176.600 0.108 0.000 0.880 186 E CA -0.680 55.808 56.400 0.146 0.000 0.762 186 E CB 1.134 30.885 29.700 0.085 0.000 1.180 186 E HN 0.132 nan 8.360 nan 0.000 0.416 187 I N 6.634 127.280 120.570 0.127 0.000 2.308 187 I HA 0.017 4.187 4.170 -0.000 0.000 0.293 187 I C 1.455 177.586 176.117 0.023 0.000 1.078 187 I CA -0.036 61.336 61.300 0.119 0.000 1.292 187 I CB 0.525 38.635 38.000 0.183 0.000 1.423 187 I HN 0.561 nan 8.210 nan 0.000 0.493 188 V N 2.932 122.794 119.914 -0.086 0.000 2.951 188 V HA 0.121 4.241 4.120 -0.000 0.000 0.255 188 V C 0.822 176.798 176.094 -0.196 0.000 1.088 188 V CA 0.925 63.125 62.300 -0.166 0.000 1.109 188 V CB -0.021 31.591 31.823 -0.351 0.000 0.724 188 V HN 0.800 nan 8.190 nan 0.000 0.471 189 T N -0.821 113.620 114.554 -0.189 0.000 2.893 189 T HA 0.481 4.831 4.350 -0.000 0.000 0.337 189 T C -1.181 173.493 174.700 -0.042 0.000 1.587 189 T CA 0.090 62.120 62.100 -0.116 0.000 1.066 189 T CB 1.978 70.735 68.868 -0.185 0.000 1.414 189 T HN 0.328 nan 8.240 nan 0.000 0.488 190 T N 4.155 118.683 114.554 -0.044 0.000 2.906 190 T HA 0.569 4.919 4.350 -0.000 0.000 0.302 190 T C -0.849 173.625 174.700 -0.376 0.000 1.002 190 T CA -0.584 61.462 62.100 -0.088 0.000 0.988 190 T CB 1.392 70.248 68.868 -0.020 0.000 0.972 190 T HN 0.584 nan 8.240 nan 0.000 0.447 191 Q N 1.735 121.247 119.800 -0.480 0.000 2.496 191 Q HA 0.759 5.099 4.340 -0.000 0.000 0.286 191 Q C -1.329 174.185 176.000 -0.810 0.000 1.103 191 Q CA -0.999 54.445 55.803 -0.598 0.000 0.813 191 Q CB 2.285 30.902 28.738 -0.201 0.000 1.444 191 Q HN 0.542 nan 8.270 nan 0.000 0.443 192 F N -1.444 118.517 119.950 0.019 0.000 2.577 192 F HA 0.559 5.086 4.527 -0.000 0.000 0.318 192 F C 0.887 176.668 175.800 -0.031 0.000 1.065 192 F CA -0.827 57.036 58.000 -0.229 0.000 0.929 192 F CB 1.671 40.175 39.000 -0.826 0.000 1.237 192 F HN 0.707 nan 8.300 nan 0.000 0.468 193 G N -0.661 108.154 108.800 0.024 0.000 3.062 193 G HA2 0.105 4.065 3.960 -0.000 0.000 0.228 193 G HA3 0.105 4.065 3.960 -0.000 0.000 0.228 193 G C -0.424 174.585 174.900 0.183 0.000 1.094 193 G CA -0.266 44.940 45.100 0.176 0.000 0.782 193 G HN 0.688 nan 8.290 nan 0.000 0.541 194 Y N 0.700 121.047 120.300 0.078 0.000 3.108 194 Y HA -0.270 4.280 4.550 -0.000 0.000 0.208 194 Y C 1.022 176.934 175.900 0.020 0.000 1.245 194 Y CA 0.377 58.496 58.100 0.031 0.000 1.171 194 Y CB -2.555 35.920 38.460 0.026 0.000 1.331 194 Y HN 0.407 nan 8.280 nan 0.000 0.534 195 N N -0.875 117.870 118.700 0.074 0.000 2.661 195 N HA -0.257 4.483 4.740 -0.000 0.000 0.249 195 N C -0.405 175.152 175.510 0.079 0.000 1.142 195 N CA 1.570 54.657 53.050 0.061 0.000 0.727 195 N CB -0.422 38.103 38.487 0.064 0.000 1.099 195 N HN 0.782 nan 8.380 nan 0.000 0.558 196 D N -0.503 119.960 120.400 0.105 0.000 2.408 196 D HA 0.493 5.133 4.640 -0.000 0.000 0.243 196 D C 0.975 177.331 176.300 0.092 0.000 1.075 196 D CA 0.079 54.138 54.000 0.099 0.000 0.832 196 D CB 1.500 42.371 40.800 0.118 0.000 1.162 196 D HN 0.073 nan 8.370 nan 0.000 0.515 197 A N 3.271 126.134 122.820 0.073 0.000 1.892 197 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 197 A C 1.973 179.606 177.584 0.082 0.000 1.188 197 A CA 1.947 54.026 52.037 0.070 0.000 0.631 197 A CB -0.549 18.486 19.000 0.059 0.000 0.822 197 A HN 0.660 nan 8.150 nan 0.000 0.447 198 T N -0.187 114.412 114.554 0.075 0.000 2.737 198 T HA -0.112 4.238 4.350 -0.000 0.000 0.265 198 T C 1.948 176.703 174.700 0.091 0.000 1.038 198 T CA 1.664 63.807 62.100 0.071 0.000 1.144 198 T CB -0.193 68.708 68.868 0.055 0.000 0.866 198 T HN 0.538 nan 8.240 nan 0.000 0.434 199 K N 0.987 121.454 120.400 0.113 0.000 2.057 199 K HA -0.022 4.298 4.320 -0.000 0.000 0.207 199 K C 2.785 179.507 176.600 0.204 0.000 1.049 199 K CA 1.296 57.675 56.287 0.153 0.000 0.931 199 K CB -0.183 32.434 32.500 0.195 0.000 0.714 199 K HN 0.152 nan 8.250 nan 0.000 0.440 200 S N 1.550 117.381 115.700 0.218 0.000 2.356 200 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 200 S C 1.851 176.630 174.600 0.298 0.000 1.032 200 S CA 1.067 59.469 58.200 0.337 0.000 1.005 200 S CB -0.266 63.053 63.200 0.198 0.000 0.867 200 S HN 0.187 nan 8.310 nan 0.000 0.449 201 L N 1.978 123.298 121.223 0.162 0.000 2.046 201 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 201 L C 2.232 179.134 176.870 0.054 0.000 1.077 201 L CA 1.775 56.673 54.840 0.097 0.000 0.747 201 L CB -0.828 41.273 42.059 0.069 0.000 0.896 201 L HN 0.299 nan 8.230 nan 0.000 0.432 202 Q N -1.352 118.486 119.800 0.063 0.000 2.050 202 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 202 Q C 1.996 177.995 176.000 -0.001 0.000 0.980 202 Q CA 2.193 58.015 55.803 0.033 0.000 0.840 202 Q CB -0.439 28.328 28.738 0.048 0.000 0.898 202 Q HN 0.537 nan 8.270 nan 0.000 0.424 203 T N 1.059 115.622 114.554 0.015 0.000 2.777 203 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 203 T C 1.971 176.482 174.700 -0.315 0.000 1.040 203 T CA 1.177 63.221 62.100 -0.095 0.000 1.141 203 T CB -0.332 68.532 68.868 -0.007 0.000 0.868 203 T HN 0.405 nan 8.240 nan 0.000 0.444 204 A N 1.904 124.502 122.820 -0.370 0.000 1.883 204 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 204 A C 2.211 179.666 177.584 -0.215 0.000 1.186 204 A CA 1.781 53.562 52.037 -0.426 0.000 0.624 204 A CB -0.617 18.283 19.000 -0.166 0.000 0.822 204 A HN 0.591 nan 8.150 nan 0.000 0.444 205 E N -0.797 119.334 120.200 -0.115 0.000 2.110 205 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 205 E C 2.141 178.696 176.600 -0.076 0.000 0.988 205 E CA 0.775 57.131 56.400 -0.073 0.000 0.804 205 E CB -0.411 29.266 29.700 -0.039 0.000 0.745 205 E HN 0.626 nan 8.360 nan 0.000 0.458 206 G N 1.556 110.306 108.800 -0.083 0.000 2.418 206 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 206 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 206 G C 1.619 176.483 174.900 -0.060 0.000 1.158 206 G CA 0.545 45.605 45.100 -0.068 0.000 0.771 206 G HN 0.115 nan 8.290 nan 0.000 0.545 207 I N 0.486 121.004 120.570 -0.088 0.000 2.179 207 I HA -0.128 4.042 4.170 -0.000 0.000 0.242 207 I C 2.658 178.811 176.117 0.060 0.000 1.088 207 I CA 0.896 62.199 61.300 0.004 0.000 1.357 207 I CB -0.191 37.712 38.000 -0.162 0.000 1.051 207 I HN 0.142 nan 8.210 nan 0.000 0.409 208 I N 0.573 121.122 120.570 -0.034 0.000 2.361 208 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 208 I C 2.394 178.499 176.117 -0.021 0.000 1.133 208 I CA 1.424 62.711 61.300 -0.022 0.000 1.413 208 I CB -0.347 37.622 38.000 -0.051 0.000 1.073 208 I HN 0.197 nan 8.210 nan 0.000 0.424 209 K N 0.746 121.120 120.400 -0.043 0.000 2.167 209 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 209 K C 2.213 178.751 176.600 -0.105 0.000 1.052 209 K CA 1.231 57.482 56.287 -0.061 0.000 0.956 209 K CB -0.091 32.373 32.500 -0.060 0.000 0.735 209 K HN 0.266 nan 8.250 nan 0.000 0.451 210 A N 0.451 123.178 122.820 -0.155 0.000 1.970 210 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 210 A C 0.342 177.588 177.584 -0.562 0.000 1.170 210 A CA 0.825 52.637 52.037 -0.376 0.000 0.645 210 A CB -0.109 18.593 19.000 -0.497 0.000 0.816 210 A HN 0.241 nan 8.150 nan 0.000 0.447 211 Y N -0.102 120.162 120.300 -0.061 0.000 2.915 211 Y HA 0.291 4.841 4.550 -0.000 0.000 0.350 211 Y C -1.645 174.218 175.900 -0.061 0.000 1.061 211 Y CA -2.221 55.844 58.100 -0.059 0.000 1.179 211 Y CB 0.838 39.258 38.460 -0.066 0.000 1.180 211 Y HN 0.227 nan 8.280 nan 0.000 0.605 212 P HA -0.127 nan 4.420 nan 0.000 0.222 212 P C 0.107 177.412 177.300 0.007 0.000 1.147 212 P CA 1.409 64.511 63.100 0.003 0.000 0.790 212 P CB 0.578 32.265 31.700 -0.022 0.000 0.780 213 D N -0.501 119.914 120.400 0.026 0.000 2.368 213 D HA 0.103 4.742 4.640 -0.000 0.000 0.218 213 D C 0.732 177.026 176.300 -0.010 0.000 1.112 213 D CA -0.434 53.569 54.000 0.004 0.000 0.834 213 D CB -0.035 40.770 40.800 0.008 0.000 0.953 213 D HN 0.139 nan 8.370 nan 0.000 0.505 214 L N 1.483 122.708 121.223 0.003 0.000 2.514 214 L HA -0.015 4.325 4.340 -0.000 0.000 0.280 214 L C 1.028 177.833 176.870 -0.108 0.000 1.223 214 L CA 0.852 55.657 54.840 -0.057 0.000 0.864 214 L CB 0.676 42.706 42.059 -0.050 0.000 1.118 214 L HN -0.140 nan 8.230 nan 0.000 0.494 215 D N 3.126 123.422 120.400 -0.173 0.000 2.323 215 D HA 0.252 4.892 4.640 -0.000 0.000 0.218 215 D C -0.080 176.076 176.300 -0.239 0.000 0.973 215 D CA 1.012 54.884 54.000 -0.212 0.000 0.890 215 D CB 0.628 41.253 40.800 -0.293 0.000 1.011 215 D HN 0.596 nan 8.370 nan 0.000 0.499 216 A N 0.260 122.917 122.820 -0.272 0.000 2.606 216 A HA 0.644 4.964 4.320 -0.000 0.000 0.293 216 A C -1.535 175.898 177.584 -0.250 0.000 1.082 216 A CA -0.550 51.329 52.037 -0.265 0.000 0.685 216 A CB 1.437 20.232 19.000 -0.342 0.000 1.284 216 A HN 0.011 nan 8.150 nan 0.000 0.408 217 I N 1.584 122.026 120.570 -0.214 0.000 2.436 217 I HA 0.402 4.572 4.170 -0.000 0.000 0.289 217 I C -0.994 174.985 176.117 -0.230 0.000 1.010 217 I CA -0.334 60.850 61.300 -0.194 0.000 1.098 217 I CB 1.718 39.652 38.000 -0.110 0.000 1.266 217 I HN 0.483 nan 8.210 nan 0.000 0.434 218 I N 6.043 126.399 120.570 -0.356 0.000 2.354 218 I HA 0.466 4.636 4.170 -0.000 0.000 0.286 218 I C 0.128 176.076 176.117 -0.282 0.000 1.007 218 I CA -0.350 60.688 61.300 -0.436 0.000 1.167 218 I CB 1.589 39.078 38.000 -0.852 0.000 1.320 218 I HN 0.604 nan 8.210 nan 0.000 0.458 219 A N 9.028 131.745 122.820 -0.173 0.000 2.664 219 A HA 0.524 4.844 4.320 -0.000 0.000 0.338 219 A C -2.288 175.229 177.584 -0.111 0.000 1.280 219 A CA -1.284 50.703 52.037 -0.084 0.000 0.809 219 A CB 0.101 19.072 19.000 -0.048 0.000 1.114 219 A HN 0.445 nan 8.150 nan 0.000 0.479 220 P HA 0.139 nan 4.420 nan 0.000 0.237 220 P C -0.928 176.585 177.300 0.355 0.000 1.723 220 P CA 0.609 63.735 63.100 0.044 0.000 0.882 220 P CB -0.355 31.427 31.700 0.136 0.000 1.810 221 D N -0.808 119.700 120.400 0.181 0.000 2.964 221 D HA 0.446 5.086 4.640 -0.000 0.000 0.234 221 D C 1.111 177.436 176.300 0.042 0.000 1.223 221 D CA -0.693 53.394 54.000 0.145 0.000 0.889 221 D CB 1.503 42.320 40.800 0.029 0.000 1.609 221 D HN -0.145 nan 8.370 nan 0.000 0.523 222 A N 3.546 126.398 122.820 0.052 0.000 2.024 222 A HA -0.198 4.121 4.320 -0.000 0.000 0.220 222 A C 1.676 179.226 177.584 -0.056 0.000 1.164 222 A CA 1.339 53.364 52.037 -0.019 0.000 0.643 222 A CB -0.336 18.644 19.000 -0.033 0.000 0.806 222 A HN 0.669 nan 8.150 nan 0.000 0.451 223 N N -0.537 118.129 118.700 -0.056 0.000 2.387 223 N HA 0.068 4.808 4.740 -0.000 0.000 0.176 223 N C 1.980 177.414 175.510 -0.127 0.000 1.022 223 N CA 1.102 54.114 53.050 -0.063 0.000 0.883 223 N CB -0.286 38.182 38.487 -0.031 0.000 1.019 223 N HN 0.407 nan 8.380 nan 0.000 0.435 224 A N 1.543 124.204 122.820 -0.264 0.000 1.902 224 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 224 A C 2.193 179.645 177.584 -0.221 0.000 1.181 224 A CA 0.987 52.692 52.037 -0.553 0.000 0.623 224 A CB -0.668 17.704 19.000 -1.046 0.000 0.818 224 A HN 0.209 nan 8.150 nan 0.000 0.443 225 L N 0.500 121.621 121.223 -0.170 0.000 1.994 225 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 225 L C -0.796 175.945 176.870 -0.214 0.000 1.071 225 L CA 2.483 57.234 54.840 -0.148 0.000 0.745 225 L CB -1.371 40.591 42.059 -0.163 0.000 0.892 225 L HN 0.165 nan 8.230 nan 0.000 0.431 226 P HA -0.096 nan 4.420 nan 0.000 0.218 226 P C 1.529 178.638 177.300 -0.317 0.000 1.149 226 P CA 1.828 64.714 63.100 -0.356 0.000 0.817 226 P CB -0.212 31.416 31.700 -0.119 0.000 0.785 227 A N 0.257 123.017 122.820 -0.100 0.000 1.902 227 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 227 A C 2.341 179.931 177.584 0.010 0.000 1.181 227 A CA 2.160 54.210 52.037 0.022 0.000 0.623 227 A CB -1.614 17.495 19.000 0.181 0.000 0.818 227 A HN 0.198 nan 8.150 nan 0.000 0.443 228 A N -0.218 122.632 122.820 0.049 0.000 1.902 228 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 228 A C 2.506 180.009 177.584 -0.135 0.000 1.181 228 A CA 2.112 54.148 52.037 -0.002 0.000 0.623 228 A CB -0.997 18.041 19.000 0.064 0.000 0.818 228 A HN 1.045 nan 8.150 nan 0.000 0.443 229 A N -1.036 121.606 122.820 -0.298 0.000 1.898 229 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 229 A C 2.156 179.563 177.584 -0.295 0.000 1.181 229 A CA 2.053 53.849 52.037 -0.401 0.000 0.620 229 A CB -0.507 17.989 19.000 -0.840 0.000 0.819 229 A HN 0.527 nan 8.150 nan 0.000 0.442 230 Q N -0.044 119.560 119.800 -0.327 0.000 2.084 230 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 230 Q C 2.031 178.036 176.000 0.009 0.000 0.978 230 Q CA 2.131 57.937 55.803 0.004 0.000 0.844 230 Q CB -0.607 28.169 28.738 0.063 0.000 0.898 230 Q HN 0.551 nan 8.270 nan 0.000 0.426 231 A N 0.259 123.059 122.820 -0.033 0.000 1.902 231 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 231 A C 2.296 179.865 177.584 -0.026 0.000 1.181 231 A CA 1.902 53.924 52.037 -0.026 0.000 0.623 231 A CB -1.211 17.760 19.000 -0.048 0.000 0.818 231 A HN 0.522 nan 8.150 nan 0.000 0.443 232 A N -0.102 122.695 122.820 -0.039 0.000 1.902 232 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 232 A C 1.926 179.509 177.584 -0.002 0.000 1.181 232 A CA 1.699 53.719 52.037 -0.029 0.000 0.623 232 A CB -0.549 18.427 19.000 -0.040 0.000 0.818 232 A HN 0.650 nan 8.150 nan 0.000 0.443 233 E N -0.183 120.031 120.200 0.023 0.000 2.106 233 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 233 E C 1.855 178.474 176.600 0.032 0.000 0.984 233 E CA 1.110 57.537 56.400 0.046 0.000 0.806 233 E CB -0.297 29.463 29.700 0.100 0.000 0.750 233 E HN 0.733 nan 8.360 nan 0.000 0.458 234 N N 0.623 119.340 118.700 0.029 0.000 2.120 234 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 234 N C 1.544 177.059 175.510 0.007 0.000 1.024 234 N CA 0.754 53.816 53.050 0.020 0.000 0.852 234 N CB 0.008 38.505 38.487 0.018 0.000 1.003 234 N HN 0.081 nan 8.380 nan 0.000 0.424 235 L N 0.780 122.002 121.223 -0.001 0.000 2.591 235 L HA 0.144 4.484 4.340 -0.000 0.000 0.228 235 L C 0.005 176.870 176.870 -0.007 0.000 1.133 235 L CA 0.050 54.885 54.840 -0.008 0.000 0.880 235 L CB 0.092 42.141 42.059 -0.017 0.000 1.033 235 L HN 0.041 nan 8.230 nan 0.000 0.450 236 K N 0.408 120.807 120.400 -0.001 0.000 3.071 236 K HA -0.206 4.114 4.320 -0.000 0.000 0.265 236 K C 0.196 176.792 176.600 -0.007 0.000 1.060 236 K CA 0.573 56.860 56.287 -0.001 0.000 0.767 236 K CB -1.700 30.799 32.500 -0.002 0.000 1.241 236 K HN 0.264 nan 8.250 nan 0.000 0.486 237 R N 2.093 122.587 120.500 -0.011 0.000 2.265 237 R HA 0.222 4.562 4.340 -0.000 0.000 0.314 237 R C -0.098 176.192 176.300 -0.017 0.000 1.053 237 R CA -0.125 55.964 56.100 -0.018 0.000 0.931 237 R CB 0.510 30.795 30.300 -0.025 0.000 1.024 237 R HN 0.104 nan 8.270 nan 0.000 0.457 238 N N 2.996 121.685 118.700 -0.018 0.000 2.459 238 N HA 0.248 4.988 4.740 -0.000 0.000 0.288 238 N C -0.550 174.944 175.510 -0.028 0.000 1.186 238 N CA -0.593 52.446 53.050 -0.019 0.000 0.917 238 N CB 1.012 39.490 38.487 -0.014 0.000 1.219 238 N HN 0.599 nan 8.380 nan 0.000 0.525 239 N N -0.757 117.926 118.700 -0.030 0.000 2.713 239 N HA -0.214 4.526 4.740 -0.000 0.000 0.251 239 N C -0.409 175.067 175.510 -0.057 0.000 1.117 239 N CA 0.480 53.505 53.050 -0.041 0.000 0.770 239 N CB -1.351 37.113 38.487 -0.038 0.000 1.137 239 N HN 0.456 nan 8.380 nan 0.000 0.566 240 L N 0.997 122.185 121.223 -0.058 0.000 2.331 240 L HA 0.537 4.877 4.340 -0.000 0.000 0.278 240 L C 0.432 177.249 176.870 -0.088 0.000 1.106 240 L CA -0.652 54.142 54.840 -0.078 0.000 0.824 240 L CB 0.967 42.983 42.059 -0.072 0.000 1.142 240 L HN 0.203 nan 8.230 nan 0.000 0.443 241 A N 7.147 129.897 122.820 -0.116 0.000 2.396 241 A HA 0.517 4.837 4.320 -0.000 0.000 0.279 241 A C -0.240 177.272 177.584 -0.119 0.000 1.165 241 A CA -0.097 51.867 52.037 -0.121 0.000 0.824 241 A CB -0.590 18.316 19.000 -0.158 0.000 1.100 241 A HN 0.707 nan 8.150 nan 0.000 0.516 242 I N 4.587 125.103 120.570 -0.088 0.000 2.420 242 I HA 0.391 4.561 4.170 -0.000 0.000 0.282 242 I C -0.214 175.869 176.117 -0.056 0.000 1.019 242 I CA -0.635 60.614 61.300 -0.085 0.000 1.130 242 I CB 1.496 39.446 38.000 -0.083 0.000 1.262 242 I HN 0.535 nan 8.210 nan 0.000 0.454 243 V N 2.570 122.438 119.914 -0.076 0.000 3.126 243 V HA 1.134 5.254 4.120 -0.000 0.000 0.314 243 V C 0.031 176.068 176.094 -0.095 0.000 1.138 243 V CA -0.248 62.029 62.300 -0.039 0.000 1.034 243 V CB 1.645 33.442 31.823 -0.043 0.000 1.075 243 V HN 0.876 nan 8.190 nan 0.000 0.442 244 G N 0.346 109.100 108.800 -0.076 0.000 2.368 244 G HA2 0.410 4.370 3.960 -0.000 0.000 0.269 244 G HA3 0.410 4.370 3.960 -0.000 0.000 0.269 244 G C -2.115 172.748 174.900 -0.062 0.000 1.291 244 G CA -0.560 44.402 45.100 -0.231 0.000 0.903 244 G HN 0.863 nan 8.290 nan 0.000 0.483 245 F N 0.969 120.974 119.950 0.093 0.000 2.467 245 F HA 0.923 5.450 4.527 -0.000 0.000 0.336 245 F C 0.651 176.451 175.800 -0.000 0.000 1.123 245 F CA -0.829 57.233 58.000 0.104 0.000 0.964 245 F CB 1.895 40.949 39.000 0.090 0.000 1.136 245 F HN 0.678 nan 8.300 nan 0.000 0.447 246 S N 0.368 116.165 115.700 0.162 0.000 2.683 246 S HA 0.644 5.114 4.470 -0.000 0.000 0.269 246 S C -1.138 173.364 174.600 -0.163 0.000 1.165 246 S CA -0.559 57.573 58.200 -0.114 0.000 0.840 246 S CB 1.089 64.106 63.200 -0.305 0.000 1.169 246 S HN 0.703 nan 8.310 nan 0.000 0.490 247 T N 0.895 115.300 114.554 -0.248 0.000 2.902 247 T HA 0.566 4.916 4.350 -0.000 0.000 0.283 247 T C -2.276 172.179 174.700 -0.408 0.000 1.009 247 T CA -1.646 60.298 62.100 -0.261 0.000 1.051 247 T CB 1.047 69.866 68.868 -0.081 0.000 0.999 247 T HN 0.278 nan 8.240 nan 0.000 0.474 248 P HA -0.163 nan 4.420 nan 0.000 0.214 248 P C 1.384 178.540 177.300 -0.240 0.000 1.169 248 P CA 1.162 64.013 63.100 -0.416 0.000 0.908 248 P CB -0.008 31.289 31.700 -0.672 0.000 0.791 249 N N -1.002 117.557 118.700 -0.235 0.000 2.120 249 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 249 N C 1.716 177.165 175.510 -0.102 0.000 1.024 249 N CA 0.954 53.932 53.050 -0.120 0.000 0.852 249 N CB -1.254 37.194 38.487 -0.065 0.000 1.003 249 N HN 0.006 nan 8.380 nan 0.000 0.424 250 V N 0.972 120.817 119.914 -0.116 0.000 2.427 250 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 250 V C 2.102 178.160 176.094 -0.060 0.000 1.051 250 V CA 1.181 63.436 62.300 -0.075 0.000 1.048 250 V CB -0.298 31.479 31.823 -0.077 0.000 0.666 250 V HN 0.262 nan 8.190 nan 0.000 0.456 251 M N -0.846 118.645 119.600 -0.181 0.000 2.447 251 M HA 0.033 4.513 4.480 -0.000 0.000 0.264 251 M C 2.134 178.423 176.300 -0.017 0.000 1.095 251 M CA 0.963 56.174 55.300 -0.149 0.000 1.125 251 M CB -1.320 30.817 32.600 -0.771 0.000 1.389 251 M HN 0.261 nan 8.290 nan 0.000 0.459 252 R N 0.916 121.390 120.500 -0.043 0.000 2.134 252 R HA -0.199 4.141 4.340 -0.000 0.000 0.248 252 R C -0.869 175.396 176.300 -0.058 0.000 1.143 252 R CA 2.129 58.223 56.100 -0.010 0.000 0.957 252 R CB -1.291 28.992 30.300 -0.028 0.000 0.867 252 R HN 0.183 nan 8.270 nan 0.000 0.441 253 P HA -0.153 nan 4.420 nan 0.000 0.215 253 P C 0.535 177.676 177.300 -0.265 0.000 1.153 253 P CA 1.440 64.366 63.100 -0.289 0.000 0.853 253 P CB -0.126 31.273 31.700 -0.501 0.000 0.788 254 Y N -1.242 119.038 120.300 -0.032 0.000 2.242 254 Y HA -0.113 4.437 4.550 -0.000 0.000 0.291 254 Y C 2.356 178.257 175.900 0.002 0.000 1.137 254 Y CA 0.683 58.767 58.100 -0.026 0.000 1.181 254 Y CB -1.603 36.825 38.460 -0.054 0.000 0.989 254 Y HN -0.230 nan 8.280 nan 0.000 0.527 255 V N -0.025 119.983 119.914 0.156 0.000 2.379 255 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 255 V C 2.106 178.250 176.094 0.083 0.000 1.044 255 V CA 1.758 64.142 62.300 0.142 0.000 1.036 255 V CB -0.607 31.329 31.823 0.189 0.000 0.664 255 V HN 0.426 nan 8.190 nan 0.000 0.453 256 Q N -0.341 119.486 119.800 0.045 0.000 2.170 256 Q HA -0.154 4.186 4.340 -0.000 0.000 0.203 256 Q C 2.350 178.360 176.000 0.018 0.000 0.976 256 Q CA 1.222 57.038 55.803 0.022 0.000 0.858 256 Q CB -0.144 28.591 28.738 -0.006 0.000 0.907 256 Q HN 0.572 nan 8.270 nan 0.000 0.433 257 R N -1.064 119.449 120.500 0.020 0.000 2.275 257 R HA 0.022 4.362 4.340 -0.000 0.000 0.199 257 R C 1.162 177.484 176.300 0.036 0.000 0.989 257 R CA 0.654 56.767 56.100 0.023 0.000 1.016 257 R CB 0.423 30.737 30.300 0.023 0.000 0.918 257 R HN 0.405 nan 8.270 nan 0.000 0.473 258 G N -0.082 108.748 108.800 0.050 0.000 2.175 258 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 258 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 258 G C 0.918 175.844 174.900 0.044 0.000 0.982 258 G CA 0.610 45.735 45.100 0.041 0.000 0.641 258 G HN 0.310 nan 8.290 nan 0.000 0.527 259 T N -0.372 114.224 114.554 0.069 0.000 2.788 259 T HA 0.195 4.545 4.350 -0.000 0.000 0.268 259 T C 1.011 175.736 174.700 0.042 0.000 1.044 259 T CA 1.582 63.719 62.100 0.061 0.000 1.139 259 T CB 0.215 69.152 68.868 0.115 0.000 0.867 259 T HN 0.475 nan 8.240 nan 0.000 0.454 260 V N 1.619 121.581 119.914 0.080 0.000 2.444 260 V HA 0.346 4.466 4.120 -0.000 0.000 0.294 260 V C 0.321 176.481 176.094 0.109 0.000 1.022 260 V CA -0.668 61.681 62.300 0.081 0.000 0.850 260 V CB 2.021 33.904 31.823 0.100 0.000 0.992 260 V HN 0.031 nan 8.190 nan 0.000 0.426 261 K N 2.080 122.522 120.400 0.071 0.000 2.166 261 K HA 0.278 4.598 4.320 -0.000 0.000 0.201 261 K C 0.403 177.063 176.600 0.100 0.000 1.052 261 K CA 0.978 57.299 56.287 0.056 0.000 0.969 261 K CB 0.330 32.814 32.500 -0.027 0.000 0.761 261 K HN 0.747 nan 8.250 nan 0.000 0.459 262 E N -1.137 119.139 120.200 0.127 0.000 2.390 262 E HA 0.429 4.779 4.350 -0.000 0.000 0.277 262 E C -1.260 175.494 176.600 0.257 0.000 0.939 262 E CA -0.890 55.596 56.400 0.143 0.000 0.769 262 E CB 2.267 32.030 29.700 0.106 0.000 1.251 262 E HN -0.026 nan 8.360 nan 0.000 0.450 263 F N -1.488 118.545 119.950 0.140 0.000 2.713 263 F HA 0.794 5.321 4.527 -0.000 0.000 0.311 263 F C -0.727 175.251 175.800 0.296 0.000 1.141 263 F CA -0.764 57.324 58.000 0.147 0.000 0.939 263 F CB 1.084 40.134 39.000 0.083 0.000 1.325 263 F HN 0.486 nan 8.300 nan 0.000 0.453 264 G N 0.782 109.878 108.800 0.494 0.000 2.600 264 G HA2 0.822 4.782 3.960 -0.000 0.000 0.303 264 G HA3 0.822 4.782 3.960 -0.000 0.000 0.303 264 G C -2.027 173.201 174.900 0.548 0.000 1.253 264 G CA -0.844 44.526 45.100 0.452 0.000 0.974 264 G HN 1.081 nan 8.290 nan 0.000 0.483 265 L N -1.932 119.499 121.223 0.346 0.000 2.429 265 L HA 0.669 5.009 4.340 -0.000 0.000 0.275 265 L C -1.886 175.159 176.870 0.293 0.000 0.673 265 L CA -0.355 54.535 54.840 0.084 0.000 1.186 265 L CB 0.551 42.565 42.059 -0.075 0.000 1.656 265 L HN 0.930 nan 8.230 nan 0.000 0.349 266 W N -1.445 119.993 121.300 0.231 0.000 2.959 266 W HA 0.550 5.210 4.660 -0.000 0.000 0.358 266 W C -1.311 175.353 176.519 0.242 0.000 1.228 266 W CA -0.567 56.850 57.345 0.119 0.000 1.183 266 W CB 0.102 29.592 29.460 0.050 0.000 1.467 266 W HN 0.389 nan 8.180 nan 0.000 0.578 267 D N 1.622 122.239 120.400 0.363 0.000 2.402 267 D HA 0.047 4.687 4.640 -0.000 0.000 0.235 267 D C 0.905 177.332 176.300 0.211 0.000 1.226 267 D CA 0.164 54.353 54.000 0.314 0.000 0.918 267 D CB 1.737 42.724 40.800 0.312 0.000 1.043 267 D HN 0.443 nan 8.370 nan 0.000 0.506 268 V N 4.416 124.268 119.914 -0.103 0.000 2.594 268 V HA -0.202 3.918 4.120 -0.000 0.000 0.253 268 V C 2.028 177.979 176.094 -0.238 0.000 1.069 268 V CA 1.368 63.515 62.300 -0.254 0.000 1.082 268 V CB 0.124 31.339 31.823 -1.013 0.000 0.680 268 V HN 0.476 nan 8.190 nan 0.000 0.469 269 V N -0.181 119.611 119.914 -0.204 0.000 2.358 269 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 269 V C 2.451 178.484 176.094 -0.102 0.000 1.047 269 V CA 2.416 64.618 62.300 -0.163 0.000 1.035 269 V CB -0.685 31.096 31.823 -0.071 0.000 0.658 269 V HN 0.597 nan 8.190 nan 0.000 0.452 270 Q N -0.531 119.262 119.800 -0.011 0.000 2.167 270 Q HA -0.273 4.067 4.340 -0.000 0.000 0.202 270 Q C 2.308 178.309 176.000 0.002 0.000 0.970 270 Q CA 1.668 57.470 55.803 -0.002 0.000 0.855 270 Q CB -0.141 28.622 28.738 0.041 0.000 0.911 270 Q HN 0.710 nan 8.270 nan 0.000 0.438 271 Q N 0.101 119.933 119.800 0.053 0.000 2.079 271 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 271 Q C 2.031 178.038 176.000 0.010 0.000 0.974 271 Q CA 1.543 57.408 55.803 0.103 0.000 0.840 271 Q CB -0.239 28.676 28.738 0.294 0.000 0.898 271 Q HN 0.410 nan 8.270 nan 0.000 0.430 272 G N 1.140 109.843 108.800 -0.163 0.000 2.418 272 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 272 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 272 G C 1.374 176.118 174.900 -0.259 0.000 1.158 272 G CA 0.950 45.808 45.100 -0.403 0.000 0.771 272 G HN 0.373 nan 8.290 nan 0.000 0.545 273 K N 0.189 120.496 120.400 -0.156 0.000 2.002 273 K HA -0.023 4.297 4.320 -0.000 0.000 0.209 273 K C 2.475 179.128 176.600 0.089 0.000 1.048 273 K CA 1.201 57.468 56.287 -0.033 0.000 0.930 273 K CB -0.309 32.168 32.500 -0.039 0.000 0.714 273 K HN 0.347 nan 8.250 nan 0.000 0.438 274 I N 1.602 122.190 120.570 0.031 0.000 2.208 274 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 274 I C 2.559 178.742 176.117 0.109 0.000 1.097 274 I CA 1.563 62.895 61.300 0.054 0.000 1.363 274 I CB -0.442 37.562 38.000 0.007 0.000 1.051 274 I HN 0.383 nan 8.210 nan 0.000 0.413 275 S N 0.451 116.211 115.700 0.099 0.000 2.370 275 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 275 S C 1.972 176.644 174.600 0.120 0.000 1.033 275 S CA 1.401 59.684 58.200 0.137 0.000 1.011 275 S CB -0.978 62.339 63.200 0.195 0.000 0.852 275 S HN 0.260 nan 8.310 nan 0.000 0.457 276 V N 0.261 120.224 119.914 0.082 0.000 2.548 276 V HA -0.073 4.047 4.120 -0.000 0.000 0.249 276 V C 2.239 178.314 176.094 -0.032 0.000 1.055 276 V CA 1.548 63.857 62.300 0.015 0.000 1.065 276 V CB -1.011 30.776 31.823 -0.060 0.000 0.681 276 V HN 0.488 nan 8.190 nan 0.000 0.462 277 Y N -0.337 119.946 120.300 -0.028 0.000 2.314 277 Y HA -0.123 4.427 4.550 -0.000 0.000 0.293 277 Y C 2.383 178.263 175.900 -0.033 0.000 1.129 277 Y CA 1.422 59.503 58.100 -0.033 0.000 1.201 277 Y CB -0.275 38.159 38.460 -0.043 0.000 0.999 277 Y HN 0.044 nan 8.280 nan 0.000 0.541 278 V N -0.749 119.226 119.914 0.101 0.000 2.453 278 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 278 V C 2.439 178.554 176.094 0.035 0.000 1.048 278 V CA 1.502 63.807 62.300 0.009 0.000 1.049 278 V CB -1.230 30.570 31.823 -0.037 0.000 0.672 278 V HN 0.419 nan 8.190 nan 0.000 0.457 279 A N 0.652 123.513 122.820 0.068 0.000 1.933 279 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 279 A C 2.056 179.660 177.584 0.033 0.000 1.175 279 A CA 2.275 54.360 52.037 0.080 0.000 0.628 279 A CB -0.851 18.194 19.000 0.076 0.000 0.814 279 A HN 0.619 nan 8.150 nan 0.000 0.444 280 N N 0.206 118.893 118.700 -0.022 0.000 2.166 280 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 280 N C 1.693 177.190 175.510 -0.022 0.000 1.019 280 N CA 1.780 54.794 53.050 -0.060 0.000 0.856 280 N CB -0.332 38.055 38.487 -0.167 0.000 0.993 280 N HN 0.351 nan 8.380 nan 0.000 0.426 281 A N 0.465 123.284 122.820 -0.001 0.000 1.902 281 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 281 A C 2.271 179.879 177.584 0.039 0.000 1.181 281 A CA 1.068 53.112 52.037 0.012 0.000 0.623 281 A CB -0.773 18.224 19.000 -0.004 0.000 0.818 281 A HN 0.375 nan 8.150 nan 0.000 0.443 282 L N -1.166 120.101 121.223 0.072 0.000 2.056 282 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 282 L C 2.312 179.220 176.870 0.064 0.000 1.078 282 L CA 0.666 55.569 54.840 0.105 0.000 0.749 282 L CB -0.513 41.643 42.059 0.161 0.000 0.901 282 L HN 0.279 nan 8.230 nan 0.000 0.433 283 L N -0.313 120.935 121.223 0.042 0.000 2.201 283 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 283 L C 1.965 178.843 176.870 0.013 0.000 1.105 283 L CA 1.523 56.376 54.840 0.022 0.000 0.775 283 L CB -0.627 41.435 42.059 0.004 0.000 0.913 283 L HN 0.095 nan 8.230 nan 0.000 0.440 284 K N 0.187 120.594 120.400 0.011 0.000 2.469 284 K HA 0.148 4.468 4.320 -0.000 0.000 0.201 284 K C 0.109 176.719 176.600 0.016 0.000 1.028 284 K CA -0.153 56.138 56.287 0.006 0.000 1.170 284 K CB -0.413 32.085 32.500 -0.002 0.000 0.874 284 K HN 0.279 nan 8.250 nan 0.000 0.507 285 N N 1.160 119.876 118.700 0.026 0.000 2.708 285 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 285 N C 0.012 175.542 175.510 0.034 0.000 1.097 285 N CA 1.099 54.168 53.050 0.032 0.000 0.710 285 N CB -1.371 37.130 38.487 0.023 0.000 1.032 285 N HN 0.469 nan 8.380 nan 0.000 0.551 286 M N -1.467 118.155 119.600 0.038 0.000 3.080 286 M HA 0.357 4.837 4.480 -0.000 0.000 0.288 286 M C -2.490 173.841 176.300 0.052 0.000 1.224 286 M CA -1.375 53.946 55.300 0.036 0.000 0.787 286 M CB 0.851 33.464 32.600 0.022 0.000 1.368 286 M HN -0.252 nan 8.290 nan 0.000 0.511 287 P HA 0.082 nan 4.420 nan 0.000 0.267 287 P C -0.974 176.398 177.300 0.120 0.000 1.201 287 P CA 0.556 63.740 63.100 0.139 0.000 0.775 287 P CB 0.724 32.506 31.700 0.138 0.000 0.854 288 M N 2.056 121.759 119.600 0.172 0.000 2.321 288 M HA 0.324 4.804 4.480 -0.000 0.000 0.315 288 M C 0.235 176.656 176.300 0.201 0.000 1.052 288 M CA -0.669 54.693 55.300 0.104 0.000 0.936 288 M CB 1.756 34.336 32.600 -0.034 0.000 1.639 288 M HN 0.225 nan 8.290 nan 0.000 0.433 289 N N 0.924 119.698 118.700 0.124 0.000 2.478 289 N HA 0.432 5.172 4.740 -0.000 0.000 0.275 289 N C -0.654 174.916 175.510 0.100 0.000 1.221 289 N CA -0.587 52.533 53.050 0.117 0.000 0.979 289 N CB 1.276 39.801 38.487 0.064 0.000 1.202 289 N HN 0.363 nan 8.380 nan 0.000 0.564 290 V N 0.764 120.730 119.914 0.086 0.000 2.584 290 V HA 0.153 4.273 4.120 -0.000 0.000 0.303 290 V C 1.545 177.665 176.094 0.044 0.000 1.035 290 V CA 1.664 64.005 62.300 0.068 0.000 1.172 290 V CB -0.133 31.721 31.823 0.052 0.000 0.896 290 V HN 1.067 nan 8.190 nan 0.000 0.486 291 G N 3.841 112.661 108.800 0.034 0.000 2.284 291 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 291 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 291 G C -0.033 174.874 174.900 0.012 0.000 1.009 291 G CA 0.005 45.116 45.100 0.019 0.000 0.625 291 G HN 0.657 nan 8.290 nan 0.000 0.501 292 D N 1.187 121.597 120.400 0.017 0.000 2.339 292 D HA 0.651 5.291 4.640 -0.000 0.000 0.245 292 D C 0.390 176.682 176.300 -0.014 0.000 1.115 292 D CA 0.629 54.632 54.000 0.005 0.000 0.917 292 D CB 1.437 42.246 40.800 0.014 0.000 1.192 292 D HN 0.242 nan 8.370 nan 0.000 0.428 293 S N 0.036 115.724 115.700 -0.020 0.000 2.632 293 S HA 0.705 5.175 4.470 -0.000 0.000 0.289 293 S C -1.157 173.422 174.600 -0.035 0.000 1.115 293 S CA -0.722 57.459 58.200 -0.032 0.000 0.889 293 S CB 1.928 65.112 63.200 -0.026 0.000 1.116 293 S HN 0.327 nan 8.310 nan 0.000 0.486 294 L N 1.874 123.071 121.223 -0.043 0.000 2.431 294 L HA 0.558 4.898 4.340 -0.000 0.000 0.266 294 L C -1.581 175.266 176.870 -0.039 0.000 0.978 294 L CA -0.272 54.548 54.840 -0.032 0.000 0.822 294 L CB 1.955 43.993 42.059 -0.035 0.000 1.310 294 L HN 0.673 nan 8.230 nan 0.000 0.409 295 D N 5.480 125.862 120.400 -0.031 0.000 2.329 295 D HA 0.340 4.980 4.640 -0.000 0.000 0.232 295 D C -0.844 175.407 176.300 -0.081 0.000 1.088 295 D CA -0.197 53.772 54.000 -0.052 0.000 0.835 295 D CB 0.919 41.696 40.800 -0.037 0.000 1.078 295 D HN 0.546 nan 8.370 nan 0.000 0.495 296 I N 5.698 126.173 120.570 -0.159 0.000 2.354 296 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 296 I C -1.942 173.993 176.117 -0.303 0.000 0.989 296 I CA -2.160 58.933 61.300 -0.345 0.000 1.188 296 I CB 2.006 39.717 38.000 -0.481 0.000 1.342 296 I HN 0.169 nan 8.210 nan 0.000 0.457 297 P HA 0.004 nan 4.420 nan 0.000 0.263 297 P C 0.791 177.982 177.300 -0.181 0.000 1.195 297 P CA 0.711 63.703 63.100 -0.179 0.000 0.762 297 P CB 0.843 32.480 31.700 -0.105 0.000 0.799 298 G N 3.131 111.860 108.800 -0.118 0.000 2.205 298 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.261 298 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.261 298 G C 0.684 175.525 174.900 -0.098 0.000 0.980 298 G CA 0.326 45.369 45.100 -0.095 0.000 0.632 298 G HN 0.517 nan 8.290 nan 0.000 0.533 299 I N -0.230 120.263 120.570 -0.129 0.000 3.971 299 I HA 0.489 4.659 4.170 -0.000 0.000 0.303 299 I C 1.673 177.734 176.117 -0.093 0.000 1.233 299 I CA 0.921 62.154 61.300 -0.111 0.000 1.346 299 I CB 0.637 38.548 38.000 -0.148 0.000 1.273 299 I HN 1.001 nan 8.210 nan 0.000 0.448 300 G N 1.837 110.574 108.800 -0.105 0.000 2.416 300 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.203 300 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.203 300 G C -0.589 174.262 174.900 -0.083 0.000 1.227 300 G CA -0.490 44.562 45.100 -0.080 0.000 1.041 300 G HN 0.179 nan 8.290 nan 0.000 0.546 301 K N 0.025 120.387 120.400 -0.063 0.000 2.156 301 K HA 0.651 4.971 4.320 -0.000 0.000 0.271 301 K C 0.299 176.864 176.600 -0.058 0.000 0.995 301 K CA -0.305 55.948 56.287 -0.057 0.000 0.890 301 K CB 1.362 33.836 32.500 -0.043 0.000 1.073 301 K HN 1.314 nan 8.250 nan 0.000 0.454 302 V N 0.116 119.994 119.914 -0.061 0.000 2.715 302 V HA 0.664 4.784 4.120 -0.000 0.000 0.310 302 V C -0.659 175.401 176.094 -0.057 0.000 1.054 302 V CA -0.595 61.668 62.300 -0.061 0.000 0.928 302 V CB 1.731 33.512 31.823 -0.070 0.000 1.007 302 V HN 0.789 nan 8.190 nan 0.000 0.437 303 T N 2.093 116.617 114.554 -0.050 0.000 2.907 303 T HA 0.618 4.968 4.350 -0.000 0.000 0.292 303 T C -0.501 174.180 174.700 -0.031 0.000 1.043 303 T CA -0.525 61.552 62.100 -0.039 0.000 1.003 303 T CB 1.882 70.735 68.868 -0.025 0.000 1.084 303 T HN 0.713 nan 8.240 nan 0.000 0.483 304 V N 3.307 123.211 119.914 -0.016 0.000 2.461 304 V HA 0.518 4.638 4.120 -0.000 0.000 0.275 304 V C 0.489 176.611 176.094 0.047 0.000 1.047 304 V CA -0.467 61.851 62.300 0.031 0.000 0.955 304 V CB 0.732 32.602 31.823 0.078 0.000 0.988 304 V HN 1.078 nan 8.190 nan 0.000 0.471 305 S N 6.196 121.931 115.700 0.057 0.000 2.648 305 S HA 0.720 5.190 4.470 -0.000 0.000 0.305 305 S C -2.904 171.736 174.600 0.066 0.000 1.094 305 S CA -1.860 56.367 58.200 0.046 0.000 0.983 305 S CB 2.138 65.352 63.200 0.022 0.000 1.101 305 S HN 0.547 nan 8.310 nan 0.000 0.514 306 P HA 0.189 nan 4.420 nan 0.000 0.268 306 P C 0.072 177.399 177.300 0.046 0.000 1.205 306 P CA -0.272 62.865 63.100 0.062 0.000 0.771 306 P CB 0.435 32.178 31.700 0.072 0.000 0.858 307 N N 1.429 120.160 118.700 0.051 0.000 2.289 307 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 307 N C 1.762 177.181 175.510 -0.152 0.000 1.016 307 N CA 1.533 54.570 53.050 -0.022 0.000 0.872 307 N CB -0.573 37.976 38.487 0.104 0.000 0.973 307 N HN 0.525 nan 8.380 nan 0.000 0.433 308 S N 0.971 116.682 115.700 0.018 0.000 2.420 308 S HA -0.135 4.335 4.470 -0.000 0.000 0.237 308 S C 1.572 176.141 174.600 -0.052 0.000 1.023 308 S CA 0.905 59.129 58.200 0.039 0.000 0.991 308 S CB -0.394 62.898 63.200 0.153 0.000 0.792 308 S HN 0.372 nan 8.310 nan 0.000 0.488 309 E N 0.592 120.760 120.200 -0.053 0.000 2.265 309 E HA -0.060 4.290 4.350 -0.000 0.000 0.196 309 E C 1.694 178.250 176.600 -0.073 0.000 0.996 309 E CA 0.764 57.139 56.400 -0.041 0.000 0.832 309 E CB -0.069 29.622 29.700 -0.015 0.000 0.756 309 E HN 0.514 nan 8.360 nan 0.000 0.491 310 Q N -0.820 118.849 119.800 -0.219 0.000 2.319 310 Q HA 0.080 4.420 4.340 -0.000 0.000 0.202 310 Q C 1.067 176.906 176.000 -0.269 0.000 0.896 310 Q CA 0.609 56.251 55.803 -0.268 0.000 0.942 310 Q CB 1.463 29.907 28.738 -0.490 0.000 1.083 310 Q HN 0.422 nan 8.270 nan 0.000 0.510 311 G N 1.169 109.852 108.800 -0.195 0.000 2.176 311 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.232 311 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.232 311 G C -0.301 174.666 174.900 0.112 0.000 0.986 311 G CA 0.188 45.288 45.100 -0.000 0.000 0.643 311 G HN 0.359 nan 8.290 nan 0.000 0.522 312 Y N -0.640 119.713 120.300 0.089 0.000 2.535 312 Y HA 0.682 5.232 4.550 -0.000 0.000 0.341 312 Y C -0.020 175.969 175.900 0.148 0.000 1.041 312 Y CA -1.787 56.367 58.100 0.091 0.000 1.307 312 Y CB -0.024 38.457 38.460 0.034 0.000 1.095 312 Y HN 0.331 nan 8.280 nan 0.000 0.534 313 H N 3.558 122.714 119.070 0.144 0.000 2.928 313 H HA 0.134 4.690 4.556 -0.000 0.000 0.338 313 H C -1.692 173.788 175.328 0.253 0.000 1.047 313 H CA 0.642 56.769 56.048 0.133 0.000 1.435 313 H CB 0.802 30.613 29.762 0.082 0.000 1.428 313 H HN 0.830 nan 8.280 nan 0.000 0.590 314 Y N 4.071 124.084 120.300 -0.478 0.000 2.313 314 Y HA 0.140 4.690 4.550 -0.000 0.000 0.320 314 Y C -1.448 174.226 175.900 -0.376 0.000 1.171 314 Y CA -1.000 56.892 58.100 -0.347 0.000 1.093 314 Y CB 1.053 39.465 38.460 -0.080 0.000 1.224 314 Y HN 0.691 nan 8.280 nan 0.000 0.421 315 E N 4.582 124.288 120.200 -0.823 0.000 2.115 315 E HA 0.823 5.173 4.350 -0.000 0.000 0.282 315 E C -1.458 174.730 176.600 -0.686 0.000 0.987 315 E CA -0.182 55.869 56.400 -0.582 0.000 0.797 315 E CB 0.855 30.378 29.700 -0.295 0.000 1.086 315 E HN 0.777 nan 8.360 nan 0.000 0.397 316 A N 4.302 126.814 122.820 -0.513 0.000 2.594 316 A HA 0.406 4.726 4.320 -0.000 0.000 0.296 316 A C -1.092 176.387 177.584 -0.175 0.000 1.056 316 A CA -1.004 50.812 52.037 -0.369 0.000 0.693 316 A CB 0.964 19.674 19.000 -0.484 0.000 1.278 316 A HN 0.531 nan 8.150 nan 0.000 0.408 317 K N 0.529 120.868 120.400 -0.101 0.000 2.355 317 K HA 0.404 4.724 4.320 -0.000 0.000 0.270 317 K C 1.134 177.714 176.600 -0.032 0.000 1.003 317 K CA 0.988 57.250 56.287 -0.042 0.000 0.957 317 K CB 0.393 32.881 32.500 -0.020 0.000 0.939 317 K HN 1.966 nan 8.250 nan 0.000 0.482 318 G N 1.835 110.644 108.800 0.016 0.000 2.283 318 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.280 318 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.280 318 G C -0.345 174.418 174.900 -0.229 0.000 1.029 318 G CA 0.670 45.782 45.100 0.019 0.000 0.840 318 G HN 0.771 nan 8.290 nan 0.000 0.505 319 N N -0.831 117.789 118.700 -0.134 0.000 2.371 319 N HA 0.673 5.413 4.740 -0.000 0.000 0.291 319 N C 0.255 175.777 175.510 0.019 0.000 1.053 319 N CA 0.450 53.392 53.050 -0.179 0.000 0.870 319 N CB 1.330 39.789 38.487 -0.048 0.000 1.503 319 N HN 0.785 nan 8.380 nan 0.000 0.485 320 G N 1.609 110.477 108.800 0.114 0.000 2.348 320 G HA2 0.321 4.281 3.960 -0.000 0.000 0.296 320 G HA3 0.321 4.281 3.960 -0.000 0.000 0.296 320 G C -1.780 173.315 174.900 0.325 0.000 1.258 320 G CA -0.662 44.578 45.100 0.233 0.000 0.868 320 G HN 0.458 nan 8.290 nan 0.000 0.488 321 I N 0.126 120.846 120.570 0.249 0.000 2.569 321 I HA 0.541 4.710 4.170 -0.000 0.000 0.296 321 I C -0.580 175.599 176.117 0.102 0.000 1.028 321 I CA -1.153 60.270 61.300 0.205 0.000 1.082 321 I CB 2.408 40.500 38.000 0.155 0.000 1.264 321 I HN 0.186 nan 8.210 nan 0.000 0.429 322 V N 6.881 126.816 119.914 0.035 0.000 2.304 322 V HA 0.357 4.477 4.120 -0.000 0.000 0.278 322 V C 0.050 176.085 176.094 -0.098 0.000 1.018 322 V CA -0.507 61.773 62.300 -0.035 0.000 0.814 322 V CB 1.146 32.938 31.823 -0.051 0.000 1.021 322 V HN 0.469 nan 8.190 nan 0.000 0.440 323 L N 4.629 125.795 121.223 -0.096 0.000 2.397 323 L HA 0.363 4.703 4.340 -0.000 0.000 0.271 323 L C -0.043 176.759 176.870 -0.113 0.000 1.148 323 L CA -0.557 54.205 54.840 -0.130 0.000 0.825 323 L CB 0.808 42.806 42.059 -0.102 0.000 1.117 323 L HN 0.374 nan 8.230 nan 0.000 0.456 324 L N 4.882 126.023 121.223 -0.137 0.000 2.453 324 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 324 L C -1.288 175.539 176.870 -0.072 0.000 1.182 324 L CA -0.583 54.202 54.840 -0.093 0.000 0.858 324 L CB 0.158 42.161 42.059 -0.092 0.000 1.120 324 L HN 0.392 nan 8.230 nan 0.000 0.474 325 P HA -0.141 nan 4.420 nan 0.000 0.217 325 P C -0.738 176.539 177.300 -0.039 0.000 1.148 325 P CA 1.158 64.231 63.100 -0.045 0.000 0.828 325 P CB 0.227 31.902 31.700 -0.042 0.000 0.783 326 E N -3.264 116.919 120.200 -0.028 0.000 2.430 326 E HA 0.585 4.935 4.350 -0.000 0.000 0.279 326 E C -0.796 175.807 176.600 0.006 0.000 1.003 326 E CA -1.131 55.257 56.400 -0.020 0.000 0.801 326 E CB 1.575 31.264 29.700 -0.019 0.000 1.313 326 E HN -0.231 nan 8.360 nan 0.000 0.459 327 R N -0.121 120.381 120.500 0.004 0.000 2.843 327 R HA 0.749 5.089 4.340 -0.000 0.000 0.232 327 R C -0.908 175.375 176.300 -0.027 0.000 1.305 327 R CA -0.795 55.339 56.100 0.057 0.000 1.096 327 R CB 1.685 32.013 30.300 0.047 0.000 1.455 327 R HN 0.338 nan 8.270 nan 0.000 0.520 328 V N 1.743 121.598 119.914 -0.098 0.000 2.638 328 V HA 0.396 4.516 4.120 -0.000 0.000 0.306 328 V C -0.871 174.900 176.094 -0.539 0.000 1.052 328 V CA -0.767 61.277 62.300 -0.427 0.000 0.885 328 V CB 2.028 33.340 31.823 -0.852 0.000 0.999 328 V HN 0.478 nan 8.190 nan 0.000 0.424 329 I N 4.673 124.952 120.570 -0.486 0.000 2.330 329 I HA 0.447 4.617 4.170 -0.000 0.000 0.289 329 I C -0.530 175.270 176.117 -0.529 0.000 1.001 329 I CA -0.227 60.868 61.300 -0.342 0.000 1.193 329 I CB 0.985 38.900 38.000 -0.141 0.000 1.345 329 I HN 0.409 nan 8.210 nan 0.000 0.461 330 F N 6.129 125.761 119.950 -0.530 0.000 2.404 330 F HA 0.391 4.918 4.527 -0.000 0.000 0.339 330 F C 0.636 176.214 175.800 -0.370 0.000 1.105 330 F CA -0.451 57.206 58.000 -0.571 0.000 1.087 330 F CB 0.969 39.315 39.000 -1.091 0.000 1.143 330 F HN 0.565 nan 8.300 nan 0.000 0.491 331 N N 0.379 119.094 118.700 0.025 0.000 3.157 331 N HA 0.258 4.998 4.740 -0.000 0.000 0.291 331 N C 0.203 175.775 175.510 0.104 0.000 1.515 331 N CA -1.038 52.055 53.050 0.071 0.000 0.807 331 N CB 0.658 39.180 38.487 0.059 0.000 1.672 331 N HN 0.446 nan 8.380 nan 0.000 0.592 332 K N -1.077 119.379 120.400 0.093 0.000 2.152 332 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 332 K C -0.093 176.552 176.600 0.074 0.000 1.048 332 K CA 1.714 58.052 56.287 0.084 0.000 0.933 332 K CB -0.312 32.226 32.500 0.064 0.000 0.721 332 K HN 0.457 nan 8.250 nan 0.000 0.447 333 D N 1.149 121.588 120.400 0.065 0.000 2.234 333 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 333 D C 1.160 177.499 176.300 0.064 0.000 0.962 333 D CA 1.106 55.138 54.000 0.053 0.000 0.855 333 D CB -0.004 40.820 40.800 0.039 0.000 0.951 333 D HN 0.569 nan 8.370 nan 0.000 0.500 334 N N 0.241 118.999 118.700 0.096 0.000 2.159 334 N HA -0.015 4.725 4.740 -0.000 0.000 0.217 334 N C 1.509 177.187 175.510 0.279 0.000 1.223 334 N CA -0.202 52.934 53.050 0.143 0.000 0.896 334 N CB -0.325 38.240 38.487 0.129 0.000 1.064 334 N HN 0.133 nan 8.380 nan 0.000 0.518 335 I N 0.997 121.724 120.570 0.261 0.000 2.335 335 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 335 I C 0.468 176.736 176.117 0.252 0.000 1.129 335 I CA 1.522 63.017 61.300 0.326 0.000 1.402 335 I CB 0.084 38.215 38.000 0.219 0.000 1.069 335 I HN -0.100 nan 8.210 nan 0.000 0.424 336 D N 0.812 121.300 120.400 0.146 0.000 2.348 336 D HA -0.107 4.533 4.640 -0.000 0.000 0.216 336 D C 1.769 178.090 176.300 0.035 0.000 0.970 336 D CA 0.738 54.784 54.000 0.077 0.000 0.889 336 D CB -0.010 40.815 40.800 0.042 0.000 0.912 336 D HN 0.388 nan 8.370 nan 0.000 0.524 337 K N -0.507 119.898 120.400 0.009 0.000 2.486 337 K HA 0.002 4.322 4.320 -0.000 0.000 0.194 337 K C -0.231 176.125 176.600 -0.406 0.000 1.033 337 K CA 0.338 56.487 56.287 -0.230 0.000 1.004 337 K CB 0.305 32.573 32.500 -0.388 0.000 0.798 337 K HN 0.186 nan 8.250 nan 0.000 0.495 338 Y N -0.271 120.073 120.300 0.073 0.000 2.409 338 Y HA 0.209 4.759 4.550 -0.000 0.000 0.343 338 Y C -0.449 175.420 175.900 -0.052 0.000 0.973 338 Y CA -1.607 56.529 58.100 0.061 0.000 1.064 338 Y CB 1.585 40.071 38.460 0.044 0.000 1.207 338 Y HN -0.159 nan 8.280 nan 0.000 0.452 339 D N 4.021 124.533 120.400 0.187 0.000 2.502 339 D HA 0.338 4.978 4.640 -0.000 0.000 0.301 339 D C -1.357 175.085 176.300 0.236 0.000 1.202 339 D CA -0.208 53.862 54.000 0.116 0.000 0.878 339 D CB -0.187 40.674 40.800 0.101 0.000 1.062 339 D HN 0.332 nan 8.370 nan 0.000 0.499 340 F N 0.000 119.996 119.950 0.077 0.000 2.286 340 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 340 F CA 0.000 58.038 58.000 0.062 0.000 1.383 340 F CB 0.000 39.041 39.000 0.068 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574