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 3eu8_1_B DATA FIRST_RESID 30 DATA SEQUENCE KPSSATSLTD DALXDTVQRR TFNYFWDAAE PNSGLARERY HXDGEYPAGG DATA SEQUENCE PEIVTSGGSG FGIXAILAGI DRGYVSREEG LRRXEKIVGF LEKADRFKGA DATA SEQUENCE YPHWWNGETG HVQPFGQKDN GGDLVETAFL XQGLLAVHQY YAEGSAEEKK DATA SEQUENCE LAGRIDKLWR EVDWNWYRHG GQNVLYWHWS PEYGWEXNFP VHGYNECLIX DATA SEQUENCE YILAAASPTH GVPAAVYHEG WAQNGAIVSP HKVEGIELHL RYQGGEAGPL DATA SEQUENCE FWAQYSFLGL DPVGLKDEYC PSYFNEXRNL TLVNREYCIR NPKHYKGYGP DATA SEQUENCE DCWGLTASYS VDGYAAHGPL ERDDRGVISP TAALSSIVYT PDQSLQVXHH DATA SEQUENCE LYEXGDKVFG PYGFYDAFSE TADWYPKRYL AIDQGPIAVX IENYRTGLLW DATA SEQUENCE KLFXSHPDVQ NGLKKLGFNV KK 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 30 K HA 0.000 nan 4.320 nan 0.000 0.191 30 K C 0.000 176.604 176.600 0.006 0.000 0.988 30 K CA 0.000 56.290 56.287 0.006 0.000 0.838 30 K CB 0.000 32.503 32.500 0.006 0.000 1.064 31 P HA 0.756 nan 4.420 nan 0.000 0.278 31 P C -0.558 176.747 177.300 0.009 0.000 1.238 31 P CA -0.443 62.662 63.100 0.008 0.000 0.794 31 P CB 1.563 33.268 31.700 0.008 0.000 0.955 32 S N -0.303 115.404 115.700 0.011 0.000 2.542 32 S HA 0.293 4.763 4.470 0.000 0.000 0.276 32 S C 0.985 175.595 174.600 0.015 0.000 1.148 32 S CA -0.007 58.200 58.200 0.012 0.000 0.886 32 S CB 0.555 63.762 63.200 0.011 0.000 1.109 32 S HN 0.434 nan 8.310 nan 0.000 0.458 33 S N 3.016 118.726 115.700 0.015 0.000 2.402 33 S HA -0.093 4.377 4.470 0.000 0.000 0.233 33 S C 1.854 176.468 174.600 0.024 0.000 1.030 33 S CA 1.246 59.458 58.200 0.020 0.000 1.003 33 S CB -0.719 62.490 63.200 0.016 0.000 0.813 33 S HN 1.225 nan 8.310 nan 0.000 0.477 34 A N 1.304 124.136 122.820 0.020 0.000 2.119 34 A HA 0.245 4.565 4.320 0.000 0.000 0.216 34 A C 1.257 178.856 177.584 0.024 0.000 1.152 34 A CA 0.597 52.648 52.037 0.022 0.000 0.708 34 A CB -0.713 18.296 19.000 0.016 0.000 0.805 34 A HN 0.492 nan 8.150 nan 0.000 0.460 35 T N 1.139 115.706 114.554 0.022 0.000 2.913 35 T HA 0.329 4.679 4.350 0.000 0.000 0.297 35 T C 0.520 175.237 174.700 0.028 0.000 1.029 35 T CA -0.187 61.923 62.100 0.018 0.000 1.104 35 T CB 1.077 69.952 68.868 0.012 0.000 0.964 35 T HN 0.215 nan 8.240 nan 0.000 0.532 36 S N 1.718 117.430 115.700 0.021 0.000 2.573 36 S HA 0.180 4.650 4.470 0.000 0.000 0.277 36 S C 0.695 175.320 174.600 0.042 0.000 1.346 36 S CA -0.650 57.573 58.200 0.039 0.000 1.034 36 S CB 0.029 63.220 63.200 -0.015 0.000 0.879 36 S HN 0.413 nan 8.310 nan 0.000 0.528 37 L N 2.576 123.830 121.223 0.052 0.000 2.529 37 L HA 0.023 4.363 4.340 0.000 0.000 0.287 37 L C 1.496 178.419 176.870 0.089 0.000 1.241 37 L CA -0.239 54.611 54.840 0.017 0.000 0.857 37 L CB -0.165 41.819 42.059 -0.124 0.000 1.113 37 L HN 0.768 nan 8.230 nan 0.000 0.504 38 T N -1.933 112.650 114.554 0.048 0.000 2.748 38 T HA -0.004 4.346 4.350 0.000 0.000 0.304 38 T C 0.826 175.593 174.700 0.111 0.000 1.041 38 T CA -0.704 61.439 62.100 0.071 0.000 1.033 38 T CB 0.743 69.634 68.868 0.039 0.000 0.995 38 T HN 0.533 nan 8.240 nan 0.000 0.536 39 D N 0.438 120.925 120.400 0.145 0.000 2.117 39 D HA -0.092 4.548 4.640 0.000 0.000 0.197 39 D C 1.750 178.081 176.300 0.052 0.000 0.987 39 D CA 1.175 55.260 54.000 0.142 0.000 0.829 39 D CB -0.242 40.663 40.800 0.175 0.000 0.961 39 D HN 0.600 nan 8.370 nan 0.000 0.460 40 D N 0.416 120.848 120.400 0.054 0.000 2.117 40 D HA -0.069 4.571 4.640 0.000 0.000 0.198 40 D C 2.028 178.330 176.300 0.003 0.000 0.982 40 D CA 1.128 55.149 54.000 0.036 0.000 0.828 40 D CB -0.151 40.669 40.800 0.033 0.000 0.967 40 D HN 0.123 nan 8.370 nan 0.000 0.464 41 A N 0.763 123.574 122.820 -0.015 0.000 1.898 41 A HA -0.064 4.256 4.320 0.000 0.000 0.216 41 A C 1.395 178.913 177.584 -0.110 0.000 1.181 41 A CA 0.345 52.355 52.037 -0.045 0.000 0.620 41 A CB -0.550 18.424 19.000 -0.042 0.000 0.819 41 A HN 0.229 nan 8.150 nan 0.000 0.442 45 T N 1.297 115.852 114.554 0.002 0.000 2.708 45 T HA -0.067 4.283 4.350 0.000 0.000 0.266 45 T C 2.113 176.897 174.700 0.139 0.000 1.037 45 T CA 1.724 63.845 62.100 0.034 0.000 1.146 45 T CB -0.206 68.650 68.868 -0.021 0.000 0.865 45 T HN -0.031 nan 8.240 nan 0.000 0.435 46 V N 1.419 121.402 119.914 0.115 0.000 2.295 46 V HA -0.216 3.904 4.120 0.000 0.000 0.246 46 V C 2.664 178.896 176.094 0.230 0.000 1.049 46 V CA 1.672 64.110 62.300 0.230 0.000 1.024 46 V CB -0.697 31.256 31.823 0.216 0.000 0.648 46 V HN 0.478 nan 8.190 nan 0.000 0.447 47 Q N -0.526 119.394 119.800 0.199 0.000 2.084 47 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 47 Q C 2.580 178.756 176.000 0.293 0.000 0.978 47 Q CA 1.679 57.638 55.803 0.260 0.000 0.844 47 Q CB -0.144 28.755 28.738 0.268 0.000 0.898 47 Q HN 0.579 nan 8.270 nan 0.000 0.426 48 R N -0.013 120.542 120.500 0.090 0.000 2.073 48 R HA -0.103 4.237 4.340 0.000 0.000 0.234 48 R C 2.332 178.687 176.300 0.091 0.000 1.134 48 R CA 1.247 57.238 56.100 -0.182 0.000 0.952 48 R CB -0.190 29.913 30.300 -0.329 0.000 0.850 48 R HN 0.190 nan 8.270 nan 0.000 0.433 49 R N -0.303 120.258 120.500 0.102 0.000 2.075 49 R HA -0.054 4.286 4.340 0.000 0.000 0.232 49 R C 2.268 178.659 176.300 0.150 0.000 1.126 49 R CA 1.761 57.908 56.100 0.079 0.000 0.963 49 R CB -0.367 29.894 30.300 -0.065 0.000 0.858 49 R HN 0.236 nan 8.270 nan 0.000 0.435 50 T N 1.162 115.835 114.554 0.199 0.000 2.821 50 T HA -0.144 4.206 4.350 0.000 0.000 0.267 50 T C 1.402 176.315 174.700 0.355 0.000 1.046 50 T CA 1.149 63.388 62.100 0.231 0.000 1.139 50 T CB -0.324 68.704 68.868 0.267 0.000 0.871 50 T HN 0.231 nan 8.240 nan 0.000 0.454 51 F N 3.225 123.347 119.950 0.285 0.000 2.126 51 F HA -0.171 4.356 4.527 0.000 0.000 0.299 51 F C 1.887 177.869 175.800 0.302 0.000 1.096 51 F CA 1.189 59.395 58.000 0.344 0.000 1.255 51 F CB -0.468 38.740 39.000 0.345 0.000 0.997 51 F HN 0.033 nan 8.300 nan 0.000 0.479 52 N N -0.356 118.472 118.700 0.213 0.000 2.289 52 N HA -0.231 4.509 4.740 0.000 0.000 0.184 52 N C 1.680 177.077 175.510 -0.188 0.000 1.016 52 N CA 1.298 54.408 53.050 0.100 0.000 0.872 52 N CB -0.897 37.773 38.487 0.305 0.000 0.973 52 N HN 0.522 nan 8.380 nan 0.000 0.433 53 Y N 0.558 120.635 120.300 -0.372 0.000 2.128 53 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 53 Y C 1.565 176.954 175.900 -0.852 0.000 1.154 53 Y CA 1.673 59.248 58.100 -0.874 0.000 1.149 53 Y CB -0.462 37.450 38.460 -0.913 0.000 0.976 53 Y HN -0.075 nan 8.280 nan 0.000 0.505 54 F N -2.154 117.587 119.950 -0.350 0.000 2.569 54 F HA -0.066 4.461 4.527 0.000 0.000 0.295 54 F C 2.252 177.805 175.800 -0.412 0.000 1.115 54 F CA 0.613 58.394 58.000 -0.365 0.000 1.450 54 F CB -0.671 38.246 39.000 -0.138 0.000 1.107 54 F HN 0.258 nan 8.300 nan 0.000 0.563 55 W N 1.280 122.260 121.300 -0.534 0.000 2.587 55 W HA -0.096 4.564 4.660 0.000 0.000 0.307 55 W C 1.231 177.530 176.519 -0.367 0.000 1.138 55 W CA 1.204 58.257 57.345 -0.487 0.000 1.450 55 W CB -0.214 28.840 29.460 -0.678 0.000 1.149 55 W HN -0.110 nan 8.180 nan 0.000 0.512 56 D N 0.325 120.593 120.400 -0.220 0.000 2.289 56 D HA 0.015 4.655 4.640 0.000 0.000 0.207 56 D C 1.425 177.424 176.300 -0.502 0.000 0.966 56 D CA 1.001 54.853 54.000 -0.248 0.000 0.868 56 D CB -0.105 40.698 40.800 0.004 0.000 0.943 56 D HN 0.072 nan 8.370 nan 0.000 0.514 57 A N 0.227 122.544 122.820 -0.837 0.000 2.535 57 A HA 0.569 4.889 4.320 0.000 0.000 0.273 57 A C 0.865 177.900 177.584 -0.914 0.000 1.267 57 A CA -0.187 51.196 52.037 -1.091 0.000 0.940 57 A CB 0.001 17.918 19.000 -1.805 0.000 1.101 57 A HN 0.099 nan 8.150 nan 0.000 0.521 58 A N 0.351 122.776 122.820 -0.659 0.000 2.483 58 A HA 0.356 4.676 4.320 0.000 0.000 0.238 58 A C 0.599 177.947 177.584 -0.393 0.000 1.070 58 A CA -0.149 51.601 52.037 -0.480 0.000 0.770 58 A CB 0.096 18.851 19.000 -0.408 0.000 1.008 58 A HN 0.404 nan 8.150 nan 0.000 0.497 59 E N 2.321 122.335 120.200 -0.309 0.000 2.417 59 E HA 0.050 4.400 4.350 0.000 0.000 0.261 59 E C -1.584 174.863 176.600 -0.255 0.000 1.000 59 E CA -1.488 54.763 56.400 -0.248 0.000 0.919 59 E CB 0.771 30.344 29.700 -0.211 0.000 0.955 59 E HN 0.362 nan 8.360 nan 0.000 0.455 60 P HA -0.078 nan 4.420 nan 0.000 0.220 60 P C 0.988 178.183 177.300 -0.176 0.000 1.152 60 P CA 1.014 63.998 63.100 -0.194 0.000 0.812 60 P CB 0.265 31.877 31.700 -0.148 0.000 0.792 61 N N 0.270 118.874 118.700 -0.161 0.000 2.135 61 N HA -0.128 4.612 4.740 0.000 0.000 0.186 61 N C 1.780 177.188 175.510 -0.169 0.000 1.027 61 N CA 1.996 54.968 53.050 -0.131 0.000 0.849 61 N CB -0.421 38.011 38.487 -0.091 0.000 1.002 61 N HN 0.044 nan 8.380 nan 0.000 0.425 62 S N -1.960 113.543 115.700 -0.327 0.000 2.439 62 S HA 0.232 4.702 4.470 0.000 0.000 0.224 62 S C 1.710 176.061 174.600 -0.416 0.000 1.029 62 S CA 0.724 58.572 58.200 -0.587 0.000 0.946 62 S CB -0.313 62.065 63.200 -1.370 0.000 0.797 62 S HN 0.588 nan 8.310 nan 0.000 0.504 63 G N 0.536 109.128 108.800 -0.346 0.000 2.179 63 G HA2 -0.202 3.758 3.960 0.000 0.000 0.260 63 G HA3 -0.202 3.758 3.960 0.000 0.000 0.260 63 G C -0.118 174.613 174.900 -0.282 0.000 0.977 63 G CA 0.392 45.316 45.100 -0.294 0.000 0.641 63 G HN 0.481 nan 8.290 nan 0.000 0.533 64 L N 0.901 121.925 121.223 -0.331 0.000 2.469 64 L HA 0.810 5.150 4.340 0.000 0.000 0.253 64 L C 1.192 177.987 176.870 -0.126 0.000 1.143 64 L CA 0.168 54.873 54.840 -0.225 0.000 0.804 64 L CB 0.820 42.705 42.059 -0.290 0.000 1.214 64 L HN 0.492 nan 8.230 nan 0.000 0.476 65 A N 1.120 123.949 122.820 0.014 0.000 2.450 65 A HA 0.377 4.697 4.320 0.000 0.000 0.255 65 A C 0.102 177.747 177.584 0.102 0.000 1.096 65 A CA -0.302 51.812 52.037 0.129 0.000 0.778 65 A CB -0.186 19.053 19.000 0.397 0.000 1.031 65 A HN 0.637 nan 8.150 nan 0.000 0.494 66 R N 1.490 122.004 120.500 0.023 0.000 2.442 66 R HA 0.076 4.416 4.340 0.000 0.000 0.291 66 R C 1.000 177.454 176.300 0.256 0.000 1.069 66 R CA -0.010 56.146 56.100 0.093 0.000 1.022 66 R CB 0.567 30.886 30.300 0.031 0.000 0.976 66 R HN 0.954 nan 8.270 nan 0.000 0.443 67 E N 3.608 123.972 120.200 0.273 0.000 2.086 67 E HA -0.235 4.115 4.350 0.000 0.000 0.200 67 E C -0.098 176.700 176.600 0.331 0.000 1.012 67 E CA 1.773 58.372 56.400 0.332 0.000 0.812 67 E CB 0.239 30.121 29.700 0.303 0.000 0.743 67 E HN 0.596 nan 8.360 nan 0.000 0.453 68 R N -2.146 118.550 120.500 0.328 0.000 2.740 68 R HA 0.482 4.822 4.340 0.000 0.000 0.273 68 R C -1.694 174.919 176.300 0.522 0.000 0.998 68 R CA -0.935 55.426 56.100 0.435 0.000 0.900 68 R CB 0.725 31.262 30.300 0.395 0.000 1.223 68 R HN 0.058 nan 8.270 nan 0.000 0.466 69 Y N 1.485 122.095 120.300 0.516 0.000 2.362 69 Y HA 0.413 4.963 4.550 0.000 0.000 0.326 69 Y C -1.229 175.046 175.900 0.626 0.000 1.083 69 Y CA -0.422 57.988 58.100 0.516 0.000 1.073 69 Y CB 1.635 40.387 38.460 0.486 0.000 1.211 69 Y HN 0.796 nan 8.280 nan 0.000 0.433 73 G N 1.387 110.085 108.800 -0.170 0.000 2.179 73 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 73 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 73 G C -0.150 174.686 174.900 -0.107 0.000 0.977 73 G CA 0.650 45.698 45.100 -0.087 0.000 0.641 73 G HN 0.481 nan 8.290 nan 0.000 0.533 74 E N -0.587 119.467 120.200 -0.243 0.000 2.175 74 E HA 0.615 4.965 4.350 0.000 0.000 0.278 74 E C -1.127 175.329 176.600 -0.239 0.000 0.969 74 E CA -0.715 55.608 56.400 -0.129 0.000 0.796 74 E CB 0.974 30.620 29.700 -0.090 0.000 1.104 74 E HN 0.331 nan 8.360 nan 0.000 0.395 75 Y N 2.526 122.879 120.300 0.088 0.000 2.609 75 Y HA 0.200 4.750 4.550 0.000 0.000 0.350 75 Y C -1.585 174.352 175.900 0.063 0.000 1.050 75 Y CA -1.508 56.642 58.100 0.084 0.000 1.290 75 Y CB 1.170 39.607 38.460 -0.037 0.000 1.094 75 Y HN 0.555 nan 8.280 nan 0.000 0.583 76 P HA 0.136 nan 4.420 nan 0.000 0.231 76 P C 0.405 177.771 177.300 0.110 0.000 1.168 76 P CA 0.656 63.825 63.100 0.114 0.000 0.779 76 P CB 0.733 32.480 31.700 0.079 0.000 0.844 77 A N -0.203 122.705 122.820 0.147 0.000 3.234 77 A HA 0.613 4.933 4.320 0.000 0.000 0.247 77 A C 0.302 177.924 177.584 0.064 0.000 0.938 77 A CA 0.024 52.123 52.037 0.103 0.000 1.039 77 A CB -0.118 18.966 19.000 0.140 0.000 1.197 77 A HN 0.324 nan 8.150 nan 0.000 0.498 78 G N -0.856 107.968 108.800 0.039 0.000 2.770 78 G HA2 0.467 4.427 3.960 0.000 0.000 0.686 78 G HA3 0.467 4.427 3.960 0.000 0.000 0.686 78 G C 0.105 174.981 174.900 -0.039 0.000 1.180 78 G CA -0.220 44.856 45.100 -0.041 0.000 0.767 78 G HN 1.443 nan 8.290 nan 0.000 0.646 79 G N 0.428 109.127 108.800 -0.168 0.000 2.557 79 G HA2 0.818 4.778 3.960 0.000 0.000 0.302 79 G HA3 0.818 4.778 3.960 0.000 0.000 0.302 79 G C -0.883 173.735 174.900 -0.470 0.000 1.311 79 G CA -0.491 44.349 45.100 -0.432 0.000 1.030 79 G HN 0.629 nan 8.290 nan 0.000 0.509 80 P HA 0.045 nan 4.420 nan 0.000 0.249 80 P C 1.059 178.267 177.300 -0.155 0.000 1.229 80 P CA 0.469 63.362 63.100 -0.345 0.000 0.788 80 P CB 0.479 31.960 31.700 -0.365 0.000 1.072 81 E N -0.094 120.005 120.200 -0.169 0.000 2.435 81 E HA -0.027 4.323 4.350 0.000 0.000 0.195 81 E C 0.566 177.146 176.600 -0.033 0.000 1.029 81 E CA 0.267 56.611 56.400 -0.093 0.000 0.865 81 E CB -0.400 29.248 29.700 -0.087 0.000 0.833 81 E HN 0.153 nan 8.360 nan 0.000 0.510 82 I N 3.533 124.090 120.570 -0.023 0.000 2.471 82 I HA 0.047 4.217 4.170 0.000 0.000 0.286 82 I C 0.629 176.837 176.117 0.151 0.000 1.079 82 I CA -0.707 60.631 61.300 0.063 0.000 1.398 82 I CB 0.759 38.728 38.000 -0.052 0.000 1.403 82 I HN -0.100 nan 8.210 nan 0.000 0.530 83 V N 3.069 123.144 119.914 0.268 0.000 2.667 83 V HA 0.742 4.862 4.120 0.000 0.000 0.308 83 V C -0.025 176.367 176.094 0.497 0.000 1.048 83 V CA -0.526 61.949 62.300 0.292 0.000 0.928 83 V CB 1.753 33.648 31.823 0.120 0.000 1.004 83 V HN 0.814 nan 8.190 nan 0.000 0.444 84 T N 1.548 116.332 114.554 0.383 0.000 2.823 84 T HA 0.445 4.795 4.350 0.000 0.000 0.279 84 T C 1.145 175.958 174.700 0.188 0.000 0.998 84 T CA 0.232 62.486 62.100 0.257 0.000 0.994 84 T CB 1.594 70.583 68.868 0.202 0.000 0.960 84 T HN 1.290 nan 8.240 nan 0.000 0.448 85 S N 3.669 119.412 115.700 0.072 0.000 2.345 85 S HA 0.061 4.531 4.470 0.000 0.000 0.219 85 S C 2.306 176.848 174.600 -0.096 0.000 1.031 85 S CA 1.138 59.381 58.200 0.072 0.000 0.984 85 S CB -1.216 61.936 63.200 -0.080 0.000 0.874 85 S HN 0.898 nan 8.310 nan 0.000 0.451 86 G N 1.463 110.140 108.800 -0.206 0.000 2.421 86 G HA2 0.080 4.041 3.960 0.000 0.000 0.216 86 G HA3 0.080 4.041 3.960 0.000 0.000 0.216 86 G C 1.498 175.883 174.900 -0.859 0.000 1.171 86 G CA 0.684 45.550 45.100 -0.390 0.000 0.775 86 G HN 0.678 nan 8.290 nan 0.000 0.543 87 G N 0.381 108.831 108.800 -0.583 0.000 2.432 87 G HA2 -0.111 3.849 3.960 0.000 0.000 0.219 87 G HA3 -0.111 3.849 3.960 0.000 0.000 0.219 87 G C 2.070 176.846 174.900 -0.207 0.000 1.135 87 G CA 1.369 46.208 45.100 -0.436 0.000 0.767 87 G HN 0.424 nan 8.290 nan 0.000 0.550 88 S N 0.480 116.107 115.700 -0.122 0.000 2.406 88 S HA 0.004 4.474 4.470 0.000 0.000 0.228 88 S C 2.495 177.006 174.600 -0.148 0.000 1.020 88 S CA 0.932 59.092 58.200 -0.066 0.000 0.965 88 S CB -0.316 62.890 63.200 0.009 0.000 0.798 88 S HN 0.516 nan 8.310 nan 0.000 0.488 89 G N 1.286 109.966 108.800 -0.200 0.000 2.418 89 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 89 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 89 G C 1.035 175.904 174.900 -0.051 0.000 1.158 89 G CA 0.668 45.688 45.100 -0.133 0.000 0.771 89 G HN 0.460 nan 8.290 nan 0.000 0.545 90 F N 1.727 121.542 119.950 -0.225 0.000 2.134 90 F HA 0.063 4.590 4.527 0.000 0.000 0.299 90 F C 2.844 178.339 175.800 -0.508 0.000 1.097 90 F CA 0.223 58.035 58.000 -0.312 0.000 1.264 90 F CB -1.303 37.522 39.000 -0.292 0.000 1.001 90 F HN 0.182 nan 8.300 nan 0.000 0.479 91 G N 1.022 109.495 108.800 -0.545 0.000 2.418 91 G HA2 -0.106 3.854 3.960 0.000 0.000 0.217 91 G HA3 -0.106 3.854 3.960 0.000 0.000 0.217 91 G C 1.073 175.675 174.900 -0.497 0.000 1.158 91 G CA 0.772 45.196 45.100 -1.127 0.000 0.771 91 G HN 0.392 nan 8.290 nan 0.000 0.545 95 I N 1.017 121.654 120.570 0.111 0.000 2.252 95 I HA -0.166 4.004 4.170 0.000 0.000 0.245 95 I C 2.355 178.537 176.117 0.107 0.000 1.102 95 I CA 1.223 62.695 61.300 0.286 0.000 1.385 95 I CB -0.196 37.953 38.000 0.249 0.000 1.064 95 I HN 0.374 nan 8.210 nan 0.000 0.414 96 L N 0.636 121.804 121.223 -0.092 0.000 2.021 96 L HA -0.305 4.035 4.340 0.000 0.000 0.215 96 L C 2.868 179.514 176.870 -0.374 0.000 1.074 96 L CA 1.739 56.376 54.840 -0.340 0.000 0.760 96 L CB -0.710 41.083 42.059 -0.444 0.000 0.889 96 L HN 0.294 nan 8.230 nan 0.000 0.433 97 A N -0.054 122.611 122.820 -0.258 0.000 1.902 97 A HA -0.158 4.162 4.320 0.000 0.000 0.217 97 A C 2.367 179.694 177.584 -0.429 0.000 1.181 97 A CA 1.839 53.703 52.037 -0.288 0.000 0.623 97 A CB -1.280 17.606 19.000 -0.191 0.000 0.818 97 A HN 0.485 nan 8.150 nan 0.000 0.443 98 G N -0.127 108.431 108.800 -0.402 0.000 2.422 98 G HA2 -0.154 3.806 3.960 0.000 0.000 0.218 98 G HA3 -0.154 3.806 3.960 0.000 0.000 0.218 98 G C 1.513 176.061 174.900 -0.586 0.000 1.146 98 G CA 1.070 45.656 45.100 -0.857 0.000 0.769 98 G HN 0.490 nan 8.290 nan 0.000 0.547 99 I N 0.716 121.121 120.570 -0.275 0.000 2.179 99 I HA -0.148 4.022 4.170 0.000 0.000 0.242 99 I C 2.386 178.441 176.117 -0.103 0.000 1.088 99 I CA 1.484 62.709 61.300 -0.125 0.000 1.357 99 I CB -0.246 37.783 38.000 0.049 0.000 1.051 99 I HN 0.084 nan 8.210 nan 0.000 0.409 100 D N 0.783 121.092 120.400 -0.152 0.000 2.182 100 D HA -0.164 4.476 4.640 0.000 0.000 0.201 100 D C 2.204 178.415 176.300 -0.148 0.000 0.986 100 D CA 1.265 55.230 54.000 -0.060 0.000 0.847 100 D CB 0.082 40.808 40.800 -0.124 0.000 0.942 100 D HN 0.149 nan 8.370 nan 0.000 0.467 101 R N -1.418 118.883 120.500 -0.333 0.000 2.300 101 R HA 0.234 4.574 4.340 0.000 0.000 0.199 101 R C 1.227 177.378 176.300 -0.248 0.000 0.920 101 R CA 0.568 56.447 56.100 -0.369 0.000 1.046 101 R CB 0.537 30.389 30.300 -0.746 0.000 0.984 101 R HN 0.178 nan 8.270 nan 0.000 0.493 102 G N 0.588 109.262 108.800 -0.211 0.000 2.147 102 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 102 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 102 G C 0.363 175.228 174.900 -0.057 0.000 1.005 102 G CA 0.118 45.155 45.100 -0.106 0.000 0.713 102 G HN 0.255 nan 8.290 nan 0.000 0.515 103 Y N -0.494 119.597 120.300 -0.349 0.000 2.224 103 Y HA 0.147 4.697 4.550 0.000 0.000 0.289 103 Y C 2.026 177.661 175.900 -0.442 0.000 1.146 103 Y CA 1.226 59.031 58.100 -0.491 0.000 1.182 103 Y CB -0.696 37.171 38.460 -0.989 0.000 0.983 103 Y HN 0.788 nan 8.280 nan 0.000 0.524 104 V N -3.095 116.654 119.914 -0.276 0.000 3.102 104 V HA 0.701 4.821 4.120 0.000 0.000 0.312 104 V C 0.098 176.119 176.094 -0.122 0.000 1.135 104 V CA -1.219 60.927 62.300 -0.257 0.000 1.022 104 V CB 1.490 32.977 31.823 -0.560 0.000 1.056 104 V HN 0.074 nan 8.190 nan 0.000 0.436 105 S N 1.236 116.909 115.700 -0.044 0.000 2.600 105 S HA 0.380 4.850 4.470 0.000 0.000 0.265 105 S C 0.895 175.523 174.600 0.046 0.000 1.325 105 S CA -0.089 58.116 58.200 0.008 0.000 1.002 105 S CB 0.772 63.990 63.200 0.031 0.000 0.921 105 S HN 0.812 nan 8.310 nan 0.000 0.554 106 R N 0.568 121.102 120.500 0.057 0.000 2.081 106 R HA -0.099 4.241 4.340 0.000 0.000 0.235 106 R C 2.129 178.486 176.300 0.096 0.000 1.131 106 R CA 1.844 57.999 56.100 0.093 0.000 0.960 106 R CB -0.425 29.907 30.300 0.053 0.000 0.856 106 R HN 0.722 nan 8.270 nan 0.000 0.436 107 E N 0.542 120.783 120.200 0.069 0.000 2.051 107 E HA -0.181 4.169 4.350 0.000 0.000 0.192 107 E C 1.799 178.474 176.600 0.126 0.000 0.991 107 E CA 1.340 57.782 56.400 0.070 0.000 0.799 107 E CB -0.041 29.690 29.700 0.051 0.000 0.748 107 E HN 0.353 nan 8.360 nan 0.000 0.449 108 E N -0.280 120.019 120.200 0.164 0.000 2.077 108 E HA -0.115 4.235 4.350 0.000 0.000 0.193 108 E C 2.163 179.013 176.600 0.417 0.000 0.989 108 E CA 0.916 57.486 56.400 0.284 0.000 0.800 108 E CB -0.280 29.608 29.700 0.314 0.000 0.746 108 E HN 0.366 nan 8.360 nan 0.000 0.452 109 G N 1.487 110.479 108.800 0.321 0.000 2.421 109 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 109 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 109 G C 1.546 176.666 174.900 0.367 0.000 1.171 109 G CA 0.669 45.994 45.100 0.376 0.000 0.775 109 G HN 0.167 nan 8.290 nan 0.000 0.543 110 L N 0.563 121.959 121.223 0.287 0.000 2.046 110 L HA 0.054 4.394 4.340 0.000 0.000 0.208 110 L C 2.826 179.803 176.870 0.178 0.000 1.077 110 L CA 1.732 56.708 54.840 0.227 0.000 0.747 110 L CB -0.555 41.527 42.059 0.038 0.000 0.896 110 L HN 0.136 nan 8.230 nan 0.000 0.432 111 R N -0.786 119.808 120.500 0.156 0.000 2.091 111 R HA -0.156 4.184 4.340 0.000 0.000 0.238 111 R C 1.241 177.592 176.300 0.084 0.000 1.136 111 R CA 0.816 56.979 56.100 0.105 0.000 0.959 111 R CB -0.282 30.076 30.300 0.096 0.000 0.856 111 R HN 0.249 nan 8.270 nan 0.000 0.437 115 K N 1.536 121.949 120.400 0.021 0.000 2.057 115 K HA 0.011 4.331 4.320 0.000 0.000 0.206 115 K C 2.027 178.628 176.600 0.002 0.000 1.050 115 K CA 1.321 57.603 56.287 -0.007 0.000 0.935 115 K CB 0.067 32.532 32.500 -0.058 0.000 0.715 115 K HN 0.051 nan 8.250 nan 0.000 0.439 116 I N 0.396 120.963 120.570 -0.005 0.000 2.202 116 I HA -0.262 3.908 4.170 0.000 0.000 0.242 116 I C 2.188 178.334 176.117 0.049 0.000 1.091 116 I CA 0.853 62.150 61.300 -0.006 0.000 1.368 116 I CB -0.126 37.861 38.000 -0.023 0.000 1.058 116 I HN -0.015 nan 8.210 nan 0.000 0.410 117 V N 1.038 120.985 119.914 0.055 0.000 2.295 117 V HA -0.243 3.877 4.120 0.000 0.000 0.246 117 V C 2.609 178.737 176.094 0.058 0.000 1.049 117 V CA 2.238 64.579 62.300 0.068 0.000 1.024 117 V CB -1.489 30.388 31.823 0.089 0.000 0.648 117 V HN 0.593 nan 8.190 nan 0.000 0.447 118 G N -0.904 107.926 108.800 0.050 0.000 2.469 118 G HA2 -0.349 3.611 3.960 0.000 0.000 0.219 118 G HA3 -0.349 3.611 3.960 0.000 0.000 0.219 118 G C 1.570 176.478 174.900 0.015 0.000 1.150 118 G CA 1.151 46.268 45.100 0.029 0.000 0.763 118 G HN 0.510 nan 8.290 nan 0.000 0.561 119 F N 1.055 120.934 119.950 -0.119 0.000 2.134 119 F HA 0.071 4.598 4.527 0.000 0.000 0.299 119 F C 2.402 178.067 175.800 -0.224 0.000 1.097 119 F CA 1.109 58.991 58.000 -0.197 0.000 1.264 119 F CB -0.109 38.736 39.000 -0.258 0.000 1.001 119 F HN 0.047 nan 8.300 nan 0.000 0.479 120 L N -0.048 121.122 121.223 -0.088 0.000 2.201 120 L HA -0.158 4.182 4.340 0.000 0.000 0.212 120 L C 2.143 179.008 176.870 -0.009 0.000 1.105 120 L CA 1.262 56.062 54.840 -0.067 0.000 0.775 120 L CB -0.660 41.431 42.059 0.053 0.000 0.913 120 L HN 0.188 nan 8.230 nan 0.000 0.440 121 E N -0.491 119.683 120.200 -0.043 0.000 2.208 121 E HA -0.133 4.217 4.350 0.000 0.000 0.193 121 E C 2.038 178.571 176.600 -0.112 0.000 0.988 121 E CA 0.762 57.140 56.400 -0.037 0.000 0.828 121 E CB 0.223 29.916 29.700 -0.013 0.000 0.763 121 E HN 0.216 nan 8.360 nan 0.000 0.478 122 K N -0.340 119.926 120.400 -0.223 0.000 2.370 122 K HA 0.334 4.654 4.320 0.000 0.000 0.194 122 K C 0.585 176.972 176.600 -0.355 0.000 1.070 122 K CA 0.426 56.560 56.287 -0.255 0.000 0.998 122 K CB 0.831 33.185 32.500 -0.243 0.000 0.911 122 K HN 0.189 nan 8.250 nan 0.000 0.533 123 A N 1.778 124.237 122.820 -0.603 0.000 2.346 123 A HA 0.299 4.619 4.320 0.000 0.000 0.252 123 A C -0.378 177.155 177.584 -0.085 0.000 1.089 123 A CA -0.360 51.305 52.037 -0.620 0.000 0.797 123 A CB -0.090 17.994 19.000 -1.526 0.000 1.047 123 A HN 0.329 nan 8.150 nan 0.000 0.494 124 D N 0.897 121.409 120.400 0.185 0.000 2.531 124 D HA 0.186 4.826 4.640 0.000 0.000 0.239 124 D C 0.357 176.655 176.300 -0.004 0.000 1.144 124 D CA 1.192 55.243 54.000 0.085 0.000 0.869 124 D CB 0.196 41.140 40.800 0.239 0.000 1.160 124 D HN 0.413 nan 8.370 nan 0.000 0.484 125 R N 1.264 121.476 120.500 -0.481 0.000 2.867 125 R HA 0.580 4.920 4.340 0.000 0.000 0.268 125 R C -0.919 174.854 176.300 -0.878 0.000 1.014 125 R CA -0.857 54.939 56.100 -0.506 0.000 0.946 125 R CB 1.473 31.539 30.300 -0.390 0.000 1.208 125 R HN 0.248 nan 8.270 nan 0.000 0.477 126 F N 1.973 121.900 119.950 -0.038 0.000 2.716 126 F HA 0.289 4.816 4.527 0.000 0.000 0.354 126 F C -0.152 175.665 175.800 0.028 0.000 1.168 126 F CA -1.019 57.047 58.000 0.110 0.000 1.045 126 F CB 1.559 40.699 39.000 0.234 0.000 1.311 126 F HN 0.337 nan 8.300 nan 0.000 0.477 127 K N 1.704 122.035 120.400 -0.115 0.000 3.077 127 K HA -0.239 4.081 4.320 0.000 0.000 0.264 127 K C 1.126 177.576 176.600 -0.251 0.000 1.008 127 K CA 0.936 56.988 56.287 -0.392 0.000 0.740 127 K CB -1.633 30.354 32.500 -0.856 0.000 1.273 127 K HN 1.262 nan 8.250 nan 0.000 0.477 128 G N -1.762 106.883 108.800 -0.258 0.000 2.234 128 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 128 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 128 G C 0.341 174.978 174.900 -0.439 0.000 0.987 128 G CA 0.795 45.706 45.100 -0.316 0.000 0.625 128 G HN 1.041 nan 8.290 nan 0.000 0.532 129 A N -0.542 122.091 122.820 -0.312 0.000 2.286 129 A HA 0.798 5.118 4.320 0.000 0.000 0.286 129 A C -0.241 177.191 177.584 -0.253 0.000 1.097 129 A CA -0.357 51.500 52.037 -0.300 0.000 0.821 129 A CB 0.576 19.443 19.000 -0.222 0.000 1.076 129 A HN 0.664 nan 8.150 nan 0.000 0.490 130 Y N 0.695 121.025 120.300 0.051 0.000 2.496 130 Y HA 0.495 5.045 4.550 0.000 0.000 0.331 130 Y C -1.832 174.060 175.900 -0.013 0.000 1.140 130 Y CA -2.368 55.805 58.100 0.121 0.000 1.166 130 Y CB 1.011 39.578 38.460 0.179 0.000 1.249 130 Y HN 0.488 nan 8.280 nan 0.000 0.479 131 P HA 0.033 nan 4.420 nan 0.000 0.274 131 P C 0.222 177.323 177.300 -0.332 0.000 1.256 131 P CA 0.112 63.118 63.100 -0.156 0.000 0.795 131 P CB 1.184 32.780 31.700 -0.173 0.000 1.038 132 H N 0.040 118.889 119.070 -0.368 0.000 2.290 132 H HA -0.060 4.496 4.556 0.000 0.000 0.298 132 H C -0.048 174.848 175.328 -0.721 0.000 1.087 132 H CA 1.024 56.695 56.048 -0.628 0.000 1.291 132 H CB 0.172 29.404 29.762 -0.883 0.000 1.369 132 H HN 0.373 nan 8.280 nan 0.000 0.492 133 W N 0.042 121.273 121.300 -0.114 0.000 2.819 133 W HA 0.224 4.884 4.660 0.000 0.000 0.337 133 W C -1.107 175.350 176.519 -0.104 0.000 1.077 133 W CA -1.000 56.283 57.345 -0.102 0.000 1.226 133 W CB 0.725 30.150 29.460 -0.057 0.000 1.419 133 W HN 0.212 nan 8.180 nan 0.000 0.502 134 W N 1.429 122.986 121.300 0.429 0.000 2.820 134 W HA 0.150 4.810 4.660 0.000 0.000 0.350 134 W C 0.179 176.852 176.519 0.257 0.000 1.116 134 W CA -0.908 56.651 57.345 0.356 0.000 1.146 134 W CB 1.222 30.942 29.460 0.433 0.000 1.433 134 W HN 0.174 nan 8.180 nan 0.000 0.561 135 N N 0.886 119.864 118.700 0.465 0.000 2.420 135 N HA 0.082 4.822 4.740 0.000 0.000 0.262 135 N C 1.100 176.754 175.510 0.240 0.000 1.144 135 N CA 0.356 53.560 53.050 0.256 0.000 0.952 135 N CB 1.360 39.948 38.487 0.168 0.000 1.081 135 N HN 0.616 nan 8.380 nan 0.000 0.480 136 G N 3.152 112.015 108.800 0.105 0.000 2.462 136 G HA2 -0.222 3.739 3.960 0.000 0.000 0.220 136 G HA3 -0.222 3.739 3.960 0.000 0.000 0.220 136 G C 1.017 175.890 174.900 -0.044 0.000 1.121 136 G CA 0.613 45.656 45.100 -0.096 0.000 0.758 136 G HN 0.736 nan 8.290 nan 0.000 0.559 137 E N -0.376 119.826 120.200 0.002 0.000 2.230 137 E HA -0.031 4.319 4.350 0.000 0.000 0.192 137 E C 2.590 179.187 176.600 -0.005 0.000 0.987 137 E CA 1.284 57.678 56.400 -0.011 0.000 0.841 137 E CB 0.080 29.765 29.700 -0.025 0.000 0.783 137 E HN 0.591 nan 8.360 nan 0.000 0.481 138 T N -3.841 110.704 114.554 -0.015 0.000 3.000 138 T HA 0.277 4.627 4.350 0.000 0.000 0.248 138 T C 1.671 176.197 174.700 -0.290 0.000 1.034 138 T CA 0.488 62.465 62.100 -0.206 0.000 1.060 138 T CB 0.754 69.409 68.868 -0.355 0.000 0.983 138 T HN 0.218 nan 8.240 nan 0.000 0.482 139 G N 1.299 110.091 108.800 -0.013 0.000 2.184 139 G HA2 -0.242 3.718 3.960 0.000 0.000 0.264 139 G HA3 -0.242 3.718 3.960 0.000 0.000 0.264 139 G C -0.090 174.869 174.900 0.098 0.000 0.975 139 G CA 0.365 45.371 45.100 -0.156 0.000 0.642 139 G HN 0.829 nan 8.290 nan 0.000 0.536 140 H N -0.735 118.492 119.070 0.261 0.000 2.525 140 H HA 0.476 5.032 4.556 0.000 0.000 0.339 140 H C 0.653 176.255 175.328 0.456 0.000 1.109 140 H CA -0.573 55.658 56.048 0.305 0.000 1.352 140 H CB 2.088 31.958 29.762 0.181 0.000 1.461 140 H HN 0.203 nan 8.280 nan 0.000 0.533 141 V N 2.418 122.665 119.914 0.554 0.000 2.814 141 V HA -0.115 4.005 4.120 0.000 0.000 0.307 141 V C -0.087 176.186 176.094 0.299 0.000 1.089 141 V CA 0.275 62.800 62.300 0.374 0.000 1.212 141 V CB 0.921 32.939 31.823 0.325 0.000 0.912 141 V HN 0.751 nan 8.190 nan 0.000 0.497 142 Q N 8.364 128.327 119.800 0.270 0.000 2.394 142 Q HA 0.527 4.867 4.340 0.000 0.000 0.259 142 Q C -2.605 173.522 176.000 0.212 0.000 1.021 142 Q CA -2.100 53.827 55.803 0.207 0.000 0.805 142 Q CB 1.696 30.543 28.738 0.182 0.000 1.226 142 Q HN 0.583 nan 8.270 nan 0.000 0.476 143 P HA 0.047 nan 4.420 nan 0.000 0.269 143 P C -1.149 176.265 177.300 0.190 0.000 1.209 143 P CA -0.079 63.107 63.100 0.143 0.000 0.776 143 P CB 0.318 32.047 31.700 0.047 0.000 0.876 144 F N 3.019 123.083 119.950 0.191 0.000 2.350 144 F HA 0.521 5.048 4.527 0.000 0.000 0.365 144 F C 0.834 176.652 175.800 0.029 0.000 1.122 144 F CA 0.456 58.531 58.000 0.124 0.000 1.139 144 F CB -0.212 39.005 39.000 0.361 0.000 1.220 144 F HN 0.673 nan 8.300 nan 0.000 0.499 145 G N 4.979 113.402 108.800 -0.629 0.000 2.856 145 G HA2 -0.305 3.655 3.960 0.000 0.000 0.674 145 G HA3 -0.305 3.655 3.960 0.000 0.000 0.674 145 G C 0.498 175.264 174.900 -0.224 0.000 1.519 145 G CA 0.188 45.006 45.100 -0.471 0.000 0.940 145 G HN 0.815 nan 8.290 nan 0.000 0.564 146 Q N -0.060 119.607 119.800 -0.222 0.000 2.077 146 Q HA -0.149 4.192 4.340 0.000 0.000 0.206 146 Q C 2.345 178.190 176.000 -0.258 0.000 0.989 146 Q CA 2.028 57.711 55.803 -0.199 0.000 0.853 146 Q CB -0.150 28.446 28.738 -0.237 0.000 0.907 146 Q HN 0.687 nan 8.270 nan 0.000 0.418 147 K N -0.211 119.950 120.400 -0.399 0.000 2.379 147 K HA -0.007 4.313 4.320 0.000 0.000 0.194 147 K C 0.072 176.567 176.600 -0.175 0.000 1.031 147 K CA 0.182 56.148 56.287 -0.535 0.000 1.037 147 K CB 0.400 32.527 32.500 -0.621 0.000 0.824 147 K HN 0.029 nan 8.250 nan 0.000 0.516 148 D N 2.139 122.466 120.400 -0.121 0.000 2.631 148 D HA 0.002 4.642 4.640 0.000 0.000 0.227 148 D C -0.386 175.912 176.300 -0.003 0.000 1.146 148 D CA -0.129 53.832 54.000 -0.065 0.000 1.009 148 D CB -0.269 40.532 40.800 0.002 0.000 1.057 148 D HN 0.140 nan 8.370 nan 0.000 0.509 149 N N 1.084 119.736 118.700 -0.080 0.000 2.377 149 N HA 0.206 4.946 4.740 0.000 0.000 0.259 149 N C 0.424 175.659 175.510 -0.459 0.000 1.332 149 N CA -0.621 52.353 53.050 -0.127 0.000 0.877 149 N CB 0.628 39.097 38.487 -0.029 0.000 1.299 149 N HN 0.213 nan 8.380 nan 0.000 0.501 150 G N -0.812 107.601 108.800 -0.645 0.000 3.291 150 G HA2 0.610 4.570 3.960 0.000 0.000 0.173 150 G HA3 0.610 4.570 3.960 0.000 0.000 0.173 150 G C -0.347 174.029 174.900 -0.873 0.000 1.099 150 G CA -0.281 43.963 45.100 -1.427 0.000 0.794 150 G HN 0.239 nan 8.290 nan 0.000 0.651 151 G N -0.389 108.211 108.800 -0.334 0.000 2.442 151 G HA2 0.425 4.385 3.960 0.000 0.000 0.249 151 G HA3 0.425 4.385 3.960 0.000 0.000 0.249 151 G C -1.072 173.927 174.900 0.165 0.000 1.263 151 G CA 0.072 45.275 45.100 0.170 0.000 0.846 151 G HN 0.335 nan 8.290 nan 0.000 0.555 152 D N 2.026 122.460 120.400 0.057 0.000 2.469 152 D HA 0.138 4.778 4.640 0.000 0.000 0.251 152 D C 0.784 176.958 176.300 -0.211 0.000 1.173 152 D CA -0.679 53.330 54.000 0.016 0.000 0.882 152 D CB 1.780 42.594 40.800 0.023 0.000 1.129 152 D HN 0.111 nan 8.370 nan 0.000 0.549 153 L N 4.175 125.178 121.223 -0.366 0.000 2.313 153 L HA 0.005 4.345 4.340 0.000 0.000 0.214 153 L C 1.889 178.454 176.870 -0.508 0.000 1.119 153 L CA 1.023 55.551 54.840 -0.521 0.000 0.809 153 L CB 0.151 41.834 42.059 -0.628 0.000 0.933 153 L HN 0.352 nan 8.230 nan 0.000 0.449 154 V N -0.716 118.744 119.914 -0.756 0.000 2.323 154 V HA -0.179 3.941 4.120 0.000 0.000 0.244 154 V C 2.464 178.125 176.094 -0.722 0.000 1.041 154 V CA 1.506 63.250 62.300 -0.927 0.000 1.025 154 V CB -0.491 30.472 31.823 -1.434 0.000 0.656 154 V HN 0.399 nan 8.190 nan 0.000 0.451 155 E N 0.121 120.055 120.200 -0.444 0.000 2.110 155 E HA -0.170 4.180 4.350 0.000 0.000 0.193 155 E C 2.303 178.794 176.600 -0.182 0.000 0.988 155 E CA 1.740 57.984 56.400 -0.261 0.000 0.804 155 E CB -0.609 28.897 29.700 -0.325 0.000 0.745 155 E HN 0.570 nan 8.360 nan 0.000 0.458 156 T N 1.521 115.976 114.554 -0.166 0.000 2.684 156 T HA -0.176 4.174 4.350 0.000 0.000 0.267 156 T C 1.978 176.690 174.700 0.020 0.000 1.036 156 T CA 1.717 63.802 62.100 -0.026 0.000 1.148 156 T CB -0.248 68.533 68.868 -0.145 0.000 0.863 156 T HN 0.302 nan 8.240 nan 0.000 0.436 157 A N 1.029 123.801 122.820 -0.080 0.000 1.902 157 A HA -0.014 4.306 4.320 0.000 0.000 0.217 157 A C 1.958 179.483 177.584 -0.099 0.000 1.181 157 A CA 1.378 53.389 52.037 -0.043 0.000 0.623 157 A CB -0.918 17.892 19.000 -0.316 0.000 0.818 157 A HN 0.438 nan 8.150 nan 0.000 0.443 158 F N -0.519 119.401 119.950 -0.050 0.000 2.171 158 F HA 0.045 4.572 4.527 0.000 0.000 0.300 158 F C 1.281 177.020 175.800 -0.101 0.000 1.090 158 F CA -0.138 57.824 58.000 -0.064 0.000 1.293 158 F CB -1.093 37.818 39.000 -0.148 0.000 1.013 158 F HN 0.203 nan 8.300 nan 0.000 0.486 162 G N 1.872 110.688 108.800 0.027 0.000 2.404 162 G HA2 -0.126 3.834 3.960 0.000 0.000 0.215 162 G HA3 -0.126 3.834 3.960 0.000 0.000 0.215 162 G C 1.217 176.120 174.900 0.004 0.000 1.174 162 G CA 0.891 45.995 45.100 0.006 0.000 0.780 162 G HN 0.221 nan 8.290 nan 0.000 0.537 163 L N 0.059 121.286 121.223 0.005 0.000 2.083 163 L HA -0.013 4.327 4.340 0.000 0.000 0.209 163 L C 2.884 179.760 176.870 0.011 0.000 1.083 163 L CA 0.576 55.424 54.840 0.013 0.000 0.752 163 L CB -0.339 41.740 42.059 0.035 0.000 0.899 163 L HN 0.187 nan 8.230 nan 0.000 0.433 164 L N -0.687 120.497 121.223 -0.066 0.000 2.141 164 L HA -0.165 4.175 4.340 0.000 0.000 0.209 164 L C 2.853 179.758 176.870 0.058 0.000 1.094 164 L CA 0.956 55.698 54.840 -0.162 0.000 0.763 164 L CB -0.723 41.001 42.059 -0.558 0.000 0.908 164 L HN 0.243 nan 8.230 nan 0.000 0.437 165 A N -0.091 122.801 122.820 0.119 0.000 1.902 165 A HA -0.135 4.185 4.320 0.000 0.000 0.217 165 A C 2.322 179.947 177.584 0.068 0.000 1.181 165 A CA 1.614 53.726 52.037 0.125 0.000 0.623 165 A CB -0.753 18.302 19.000 0.091 0.000 0.818 165 A HN 0.183 nan 8.150 nan 0.000 0.443 166 V N 0.051 119.964 119.914 -0.001 0.000 2.332 166 V HA -0.300 3.820 4.120 0.000 0.000 0.248 166 V C 2.527 178.603 176.094 -0.031 0.000 1.055 166 V CA 2.201 64.437 62.300 -0.106 0.000 1.038 166 V CB -1.097 30.639 31.823 -0.144 0.000 0.651 166 V HN 0.786 nan 8.190 nan 0.000 0.450 167 H N 0.314 119.398 119.070 0.022 0.000 2.319 167 H HA -0.186 4.370 4.556 0.000 0.000 0.297 167 H C 2.391 177.789 175.328 0.118 0.000 1.097 167 H CA 2.129 58.237 56.048 0.100 0.000 1.285 167 H CB 0.083 29.916 29.762 0.118 0.000 1.368 167 H HN 0.388 nan 8.280 nan 0.000 0.495 168 Q N -0.239 119.710 119.800 0.247 0.000 2.119 168 Q HA -0.160 4.180 4.340 0.000 0.000 0.201 168 Q C 2.230 178.303 176.000 0.123 0.000 0.972 168 Q CA 0.916 56.820 55.803 0.168 0.000 0.847 168 Q CB -0.813 28.035 28.738 0.183 0.000 0.903 168 Q HN 0.557 nan 8.270 nan 0.000 0.433 169 Y N -0.054 120.236 120.300 -0.017 0.000 2.165 169 Y HA -0.260 4.290 4.550 0.000 0.000 0.286 169 Y C 1.469 177.437 175.900 0.113 0.000 1.155 169 Y CA 1.383 59.470 58.100 -0.022 0.000 1.164 169 Y CB -0.053 38.310 38.460 -0.162 0.000 0.978 169 Y HN 0.088 nan 8.280 nan 0.000 0.513 170 Y N -1.311 118.973 120.300 -0.027 0.000 2.462 170 Y HA 0.323 4.873 4.550 0.000 0.000 0.261 170 Y C 2.251 178.049 175.900 -0.169 0.000 1.146 170 Y CA -0.207 57.825 58.100 -0.113 0.000 1.283 170 Y CB -1.074 37.362 38.460 -0.039 0.000 1.090 170 Y HN 0.164 nan 8.280 nan 0.000 0.526 171 A N 0.246 123.032 122.820 -0.057 0.000 1.978 171 A HA -0.178 4.142 4.320 0.000 0.000 0.220 171 A C 1.559 179.096 177.584 -0.078 0.000 1.170 171 A CA 1.722 53.675 52.037 -0.139 0.000 0.636 171 A CB -0.332 18.590 19.000 -0.129 0.000 0.810 171 A HN 0.428 nan 8.150 nan 0.000 0.448 172 E N -0.795 119.365 120.200 -0.066 0.000 2.685 172 E HA 0.289 4.639 4.350 0.000 0.000 0.208 172 E C 0.795 177.346 176.600 -0.082 0.000 0.996 172 E CA -0.077 56.284 56.400 -0.065 0.000 1.054 172 E CB 0.573 30.239 29.700 -0.056 0.000 1.075 172 E HN 0.523 nan 8.360 nan 0.000 0.460 173 G N 1.139 109.883 108.800 -0.093 0.000 2.630 173 G HA2 0.176 4.136 3.960 0.000 0.000 0.223 173 G HA3 0.176 4.136 3.960 0.000 0.000 0.223 173 G C 0.318 175.144 174.900 -0.124 0.000 1.434 173 G CA -0.315 44.709 45.100 -0.127 0.000 1.057 173 G HN 0.220 nan 8.290 nan 0.000 0.570 174 S N -0.949 114.658 115.700 -0.154 0.000 2.596 174 S HA 0.399 4.869 4.470 0.000 0.000 0.260 174 S C 1.770 176.300 174.600 -0.116 0.000 1.336 174 S CA 0.420 58.546 58.200 -0.124 0.000 0.993 174 S CB 1.114 64.236 63.200 -0.130 0.000 0.923 174 S HN 1.308 nan 8.310 nan 0.000 0.567 175 A N 1.052 123.822 122.820 -0.083 0.000 1.892 175 A HA -0.149 4.171 4.320 0.000 0.000 0.218 175 A C 2.029 179.566 177.584 -0.078 0.000 1.188 175 A CA 2.098 54.095 52.037 -0.066 0.000 0.631 175 A CB -1.314 17.659 19.000 -0.046 0.000 0.822 175 A HN 0.914 nan 8.150 nan 0.000 0.447 176 E N -0.119 120.024 120.200 -0.094 0.000 2.106 176 E HA -0.108 4.242 4.350 0.000 0.000 0.192 176 E C 1.948 178.453 176.600 -0.159 0.000 0.984 176 E CA 1.323 57.664 56.400 -0.098 0.000 0.806 176 E CB -0.216 29.432 29.700 -0.088 0.000 0.750 176 E HN 0.772 nan 8.360 nan 0.000 0.458 177 E N 0.724 120.755 120.200 -0.281 0.000 2.051 177 E HA -0.153 4.197 4.350 0.000 0.000 0.192 177 E C 1.854 178.311 176.600 -0.238 0.000 0.991 177 E CA 0.984 57.062 56.400 -0.537 0.000 0.799 177 E CB -0.031 29.180 29.700 -0.815 0.000 0.748 177 E HN 0.139 nan 8.360 nan 0.000 0.449 178 K N 0.725 121.041 120.400 -0.141 0.000 2.147 178 K HA -0.163 4.157 4.320 0.000 0.000 0.205 178 K C 2.068 178.659 176.600 -0.015 0.000 1.049 178 K CA 0.992 57.241 56.287 -0.062 0.000 0.936 178 K CB -0.009 32.457 32.500 -0.057 0.000 0.722 178 K HN -0.119 nan 8.250 nan 0.000 0.446 179 K N 1.064 121.452 120.400 -0.019 0.000 2.025 179 K HA -0.055 4.265 4.320 0.000 0.000 0.207 179 K C 1.923 178.554 176.600 0.053 0.000 1.049 179 K CA 0.684 56.980 56.287 0.016 0.000 0.933 179 K CB -0.224 32.277 32.500 0.002 0.000 0.714 179 K HN 0.022 nan 8.250 nan 0.000 0.438 180 L N 0.476 121.733 121.223 0.055 0.000 2.046 180 L HA -0.149 4.191 4.340 0.000 0.000 0.208 180 L C 2.032 179.014 176.870 0.185 0.000 1.077 180 L CA 2.136 57.053 54.840 0.129 0.000 0.747 180 L CB -1.020 41.142 42.059 0.172 0.000 0.896 180 L HN 0.239 nan 8.230 nan 0.000 0.432 181 A N -0.096 122.830 122.820 0.177 0.000 1.908 181 A HA -0.177 4.143 4.320 0.000 0.000 0.218 181 A C 2.367 180.104 177.584 0.255 0.000 1.181 181 A CA 1.758 53.882 52.037 0.144 0.000 0.627 181 A CB -1.313 17.608 19.000 -0.132 0.000 0.818 181 A HN 0.521 nan 8.150 nan 0.000 0.445 182 G N -0.537 108.367 108.800 0.174 0.000 2.446 182 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 182 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 182 G C 1.758 176.771 174.900 0.188 0.000 1.168 182 G CA 1.010 46.222 45.100 0.187 0.000 0.771 182 G HN 0.601 nan 8.290 nan 0.000 0.551 183 R N -0.115 120.480 120.500 0.159 0.000 2.081 183 R HA 0.052 4.393 4.340 0.000 0.000 0.235 183 R C 2.588 178.997 176.300 0.182 0.000 1.131 183 R CA 1.132 57.319 56.100 0.145 0.000 0.960 183 R CB -0.403 29.966 30.300 0.116 0.000 0.856 183 R HN 0.384 nan 8.270 nan 0.000 0.436 184 I N 0.680 121.384 120.570 0.223 0.000 2.226 184 I HA -0.276 3.894 4.170 0.000 0.000 0.245 184 I C 2.069 178.356 176.117 0.284 0.000 1.100 184 I CA 1.550 62.997 61.300 0.246 0.000 1.374 184 I CB -0.332 37.823 38.000 0.258 0.000 1.057 184 I HN 0.172 nan 8.210 nan 0.000 0.413 185 D N 0.984 121.574 120.400 0.316 0.000 2.144 185 D HA -0.253 4.387 4.640 0.000 0.000 0.199 185 D C 2.186 178.653 176.300 0.278 0.000 0.984 185 D CA 1.388 55.563 54.000 0.293 0.000 0.834 185 D CB 0.019 40.975 40.800 0.261 0.000 0.955 185 D HN 0.106 nan 8.370 nan 0.000 0.465 186 K N -0.253 120.271 120.400 0.207 0.000 2.026 186 K HA -0.121 4.199 4.320 0.000 0.000 0.208 186 K C 2.235 178.932 176.600 0.162 0.000 1.048 186 K CA 0.967 57.343 56.287 0.148 0.000 0.929 186 K CB -0.154 32.413 32.500 0.111 0.000 0.713 186 K HN 0.206 nan 8.250 nan 0.000 0.439 187 L N 0.114 121.463 121.223 0.209 0.000 2.012 187 L HA -0.232 4.108 4.340 0.000 0.000 0.210 187 L C 2.484 179.542 176.870 0.314 0.000 1.073 187 L CA 1.651 56.641 54.840 0.249 0.000 0.748 187 L CB -0.694 41.542 42.059 0.296 0.000 0.891 187 L HN 0.531 nan 8.230 nan 0.000 0.431 188 W N 1.690 123.069 121.300 0.132 0.000 2.318 188 W HA -0.271 4.389 4.660 0.000 0.000 0.313 188 W C 2.498 179.105 176.519 0.147 0.000 1.221 188 W CA 1.390 58.817 57.345 0.137 0.000 1.266 188 W CB -0.163 29.338 29.460 0.069 0.000 1.150 188 W HN 0.091 nan 8.180 nan 0.000 0.496 189 R N 0.271 120.756 120.500 -0.024 0.000 2.152 189 R HA -0.150 4.190 4.340 0.000 0.000 0.232 189 R C 1.971 178.229 176.300 -0.070 0.000 1.117 189 R CA 1.686 57.666 56.100 -0.201 0.000 0.981 189 R CB -0.476 29.767 30.300 -0.096 0.000 0.870 189 R HN 0.353 nan 8.270 nan 0.000 0.451 190 E N 0.362 120.569 120.200 0.013 0.000 2.358 190 E HA -0.022 4.328 4.350 0.000 0.000 0.195 190 E C -0.097 176.477 176.600 -0.044 0.000 1.010 190 E CA 0.161 56.571 56.400 0.017 0.000 0.856 190 E CB 0.358 30.052 29.700 -0.009 0.000 0.795 190 E HN -0.000 nan 8.360 nan 0.000 0.504 191 V N 2.634 122.491 119.914 -0.095 0.000 2.446 191 V HA -0.041 4.079 4.120 0.000 0.000 0.276 191 V C 0.141 176.033 176.094 -0.337 0.000 1.030 191 V CA 0.115 62.204 62.300 -0.353 0.000 1.033 191 V CB 0.704 32.133 31.823 -0.655 0.000 0.993 191 V HN 0.053 nan 8.190 nan 0.000 0.477 192 D N 4.548 124.746 120.400 -0.336 0.000 2.524 192 D HA 0.166 4.806 4.640 0.000 0.000 0.222 192 D C 0.625 176.935 176.300 0.016 0.000 1.142 192 D CA -0.388 53.475 54.000 -0.229 0.000 0.973 192 D CB 0.255 40.834 40.800 -0.368 0.000 1.025 192 D HN 0.552 nan 8.370 nan 0.000 0.519 193 W N 1.941 123.316 121.300 0.125 0.000 2.363 193 W HA -0.119 4.541 4.660 0.000 0.000 0.296 193 W C 2.146 178.785 176.519 0.200 0.000 1.212 193 W CA 0.423 57.844 57.345 0.126 0.000 1.260 193 W CB -0.537 28.934 29.460 0.019 0.000 1.131 193 W HN 0.334 nan 8.180 nan 0.000 0.530 194 N N -0.120 118.810 118.700 0.385 0.000 2.149 194 N HA -0.259 4.481 4.740 0.000 0.000 0.188 194 N C 1.649 177.282 175.510 0.206 0.000 1.019 194 N CA 1.852 55.054 53.050 0.253 0.000 0.857 194 N CB -0.716 37.894 38.487 0.204 0.000 0.997 194 N HN 0.243 nan 8.380 nan 0.000 0.426 195 W N 0.402 121.721 121.300 0.033 0.000 2.305 195 W HA -0.263 4.397 4.660 0.000 0.000 0.308 195 W C 0.462 176.970 176.519 -0.018 0.000 1.226 195 W CA 1.129 58.419 57.345 -0.092 0.000 1.253 195 W CB -0.559 28.724 29.460 -0.294 0.000 1.146 195 W HN 0.215 nan 8.180 nan 0.000 0.507 196 Y N 0.722 121.151 120.300 0.216 0.000 2.619 196 Y HA 0.015 4.565 4.550 0.000 0.000 0.308 196 Y C 2.197 178.185 175.900 0.147 0.000 1.192 196 Y CA 0.961 59.237 58.100 0.294 0.000 1.319 196 Y CB -0.559 38.109 38.460 0.348 0.000 1.030 196 Y HN -0.101 nan 8.280 nan 0.000 0.517 197 R N -0.753 119.793 120.500 0.076 0.000 2.313 197 R HA -0.036 4.304 4.340 0.000 0.000 0.199 197 R C -0.076 176.098 176.300 -0.210 0.000 0.958 197 R CA 0.243 56.369 56.100 0.043 0.000 1.047 197 R CB -0.323 30.001 30.300 0.040 0.000 0.955 197 R HN 0.211 nan 8.270 nan 0.000 0.481 198 H N 0.518 119.050 119.070 -0.896 0.000 2.765 198 H HA -0.139 4.417 4.556 0.000 0.000 0.332 198 H C 0.474 175.290 175.328 -0.854 0.000 1.180 198 H CA 0.576 55.703 56.048 -1.534 0.000 1.142 198 H CB -1.776 26.827 29.762 -1.931 0.000 1.576 198 H HN 0.568 nan 8.280 nan 0.000 0.420 199 G N -0.074 108.434 108.800 -0.487 0.000 2.256 199 G HA2 0.148 4.108 3.960 0.000 0.000 0.272 199 G HA3 0.148 4.108 3.960 0.000 0.000 0.272 199 G C 1.586 176.360 174.900 -0.209 0.000 1.076 199 G CA 1.208 46.124 45.100 -0.306 0.000 0.882 199 G HN 2.005 nan 8.290 nan 0.000 0.497 200 G N -1.799 106.903 108.800 -0.163 0.000 2.136 200 G HA2 -0.205 3.755 3.960 0.000 0.000 0.242 200 G HA3 -0.205 3.755 3.960 0.000 0.000 0.242 200 G C 0.369 175.243 174.900 -0.042 0.000 0.989 200 G CA 0.930 45.987 45.100 -0.073 0.000 0.682 200 G HN 1.170 nan 8.290 nan 0.000 0.522 201 Q N -0.353 119.416 119.800 -0.052 0.000 2.417 201 Q HA 0.328 4.668 4.340 0.000 0.000 0.241 201 Q C 0.268 176.315 176.000 0.078 0.000 1.008 201 Q CA -0.365 55.444 55.803 0.009 0.000 0.901 201 Q CB 0.342 29.100 28.738 0.032 0.000 1.259 201 Q HN 0.197 nan 8.270 nan 0.000 0.489 202 N N 1.126 119.883 118.700 0.095 0.000 3.250 202 N HA 0.212 4.952 4.740 0.000 0.000 0.307 202 N C -1.183 174.438 175.510 0.184 0.000 1.355 202 N CA 0.152 53.283 53.050 0.136 0.000 1.192 202 N CB 0.419 38.977 38.487 0.117 0.000 1.478 202 N HN 0.226 nan 8.380 nan 0.000 0.543 203 V N -0.100 119.941 119.914 0.211 0.000 3.236 203 V HA 0.392 4.512 4.120 0.000 0.000 0.287 203 V C -1.652 174.577 176.094 0.225 0.000 1.491 203 V CA -0.880 61.572 62.300 0.253 0.000 1.037 203 V CB 2.242 34.142 31.823 0.128 0.000 1.160 203 V HN 0.063 nan 8.190 nan 0.000 0.453 204 L N 4.040 125.372 121.223 0.182 0.000 2.317 204 L HA 0.590 4.930 4.340 0.000 0.000 0.281 204 L C -1.322 175.621 176.870 0.122 0.000 1.024 204 L CA -0.603 54.300 54.840 0.105 0.000 0.810 204 L CB 1.689 43.597 42.059 -0.252 0.000 1.240 204 L HN 0.611 nan 8.230 nan 0.000 0.427 205 Y N 1.023 121.497 120.300 0.289 0.000 2.323 205 Y HA 0.043 4.593 4.550 0.000 0.000 0.331 205 Y C 0.579 176.764 175.900 0.476 0.000 1.092 205 Y CA -0.056 58.310 58.100 0.445 0.000 1.150 205 Y CB 1.311 40.105 38.460 0.556 0.000 1.200 205 Y HN 0.611 nan 8.280 nan 0.000 0.472 206 W N 2.677 124.154 121.300 0.294 0.000 2.358 206 W HA -0.123 4.537 4.660 0.000 0.000 0.303 206 W C -0.450 175.979 176.519 -0.149 0.000 1.208 206 W CA 1.761 59.035 57.345 -0.119 0.000 1.274 206 W CB -0.059 29.112 29.460 -0.482 0.000 1.138 206 W HN 0.682 nan 8.180 nan 0.000 0.515 207 H N -3.219 116.287 119.070 0.727 0.000 2.747 207 H HA 0.428 4.984 4.556 0.000 0.000 0.371 207 H C -1.667 173.998 175.328 0.563 0.000 1.161 207 H CA -0.592 55.785 56.048 0.548 0.000 1.167 207 H CB 1.099 31.046 29.762 0.309 0.000 1.732 207 H HN -0.081 nan 8.280 nan 0.000 0.544 208 W N 1.458 122.924 121.300 0.276 0.000 3.274 208 W HA 0.583 5.243 4.660 0.000 0.000 0.327 208 W C -1.420 174.957 176.519 -0.236 0.000 1.172 208 W CA -0.668 56.504 57.345 -0.288 0.000 1.217 208 W CB 2.208 31.220 29.460 -0.748 0.000 1.376 208 W HN 0.576 nan 8.180 nan 0.000 0.507 209 S N 5.974 120.893 115.700 -1.301 0.000 2.502 209 S HA 0.516 4.986 4.470 0.000 0.000 0.304 209 S C -1.989 171.633 174.600 -1.629 0.000 1.097 209 S CA -1.545 55.936 58.200 -1.198 0.000 1.045 209 S CB 2.067 64.954 63.200 -0.523 0.000 1.019 209 S HN 0.350 nan 8.310 nan 0.000 0.481 210 P HA -0.039 nan 4.420 nan 0.000 0.218 210 P C 0.999 178.003 177.300 -0.493 0.000 1.149 210 P CA 0.834 63.457 63.100 -0.796 0.000 0.817 210 P CB 0.254 31.748 31.700 -0.343 0.000 0.785 211 E N -1.430 118.441 120.200 -0.548 0.000 2.042 211 E HA -0.113 4.237 4.350 0.000 0.000 0.189 211 E C 0.879 177.109 176.600 -0.616 0.000 0.974 211 E CA 0.814 56.848 56.400 -0.610 0.000 0.806 211 E CB -0.168 29.020 29.700 -0.854 0.000 0.769 211 E HN 0.187 nan 8.360 nan 0.000 0.451 212 Y N -0.064 120.050 120.300 -0.310 0.000 2.458 212 Y HA 0.324 4.874 4.550 0.000 0.000 0.256 212 Y C 1.263 176.999 175.900 -0.274 0.000 1.159 212 Y CA 0.197 58.154 58.100 -0.238 0.000 1.261 212 Y CB 0.605 38.943 38.460 -0.204 0.000 1.119 212 Y HN 0.288 nan 8.280 nan 0.000 0.524 213 G N 0.819 109.400 108.800 -0.364 0.000 2.629 213 G HA2 -0.371 3.589 3.960 0.000 0.000 0.313 213 G HA3 -0.371 3.589 3.960 0.000 0.000 0.313 213 G C 0.402 174.991 174.900 -0.518 0.000 1.217 213 G CA 0.671 45.509 45.100 -0.438 0.000 0.994 213 G HN 0.502 nan 8.290 nan 0.000 0.549 214 W N 2.788 124.098 121.300 0.016 0.000 3.102 214 W HA 0.540 5.200 4.660 0.000 0.000 0.401 214 W C 1.277 177.836 176.519 0.066 0.000 1.070 214 W CA -0.237 57.089 57.345 -0.033 0.000 1.921 214 W CB 0.228 29.434 29.460 -0.424 0.000 1.118 214 W HN 0.487 nan 8.180 nan 0.000 0.647 218 F N 2.805 123.058 119.950 0.505 0.000 2.366 218 F HA 0.559 5.086 4.527 0.000 0.000 0.357 218 F C -2.215 173.639 175.800 0.090 0.000 1.107 218 F CA -1.881 56.296 58.000 0.296 0.000 1.208 218 F CB 1.178 40.375 39.000 0.328 0.000 1.464 218 F HN 0.028 nan 8.300 nan 0.000 0.501 219 P HA 0.100 nan 4.420 nan 0.000 0.275 219 P C -0.761 176.269 177.300 -0.451 0.000 1.227 219 P CA -0.003 62.673 63.100 -0.706 0.000 0.781 219 P CB 1.963 33.144 31.700 -0.866 0.000 0.906 220 V N 5.255 125.051 119.914 -0.196 0.000 2.318 220 V HA 0.204 4.324 4.120 0.000 0.000 0.271 220 V C 0.432 176.500 176.094 -0.043 0.000 1.030 220 V CA -0.333 62.028 62.300 0.100 0.000 0.844 220 V CB -0.309 31.730 31.823 0.358 0.000 1.015 220 V HN 0.578 nan 8.190 nan 0.000 0.460 221 H N 2.802 121.901 119.070 0.048 0.000 2.529 221 H HA 0.632 5.188 4.556 0.000 0.000 0.348 221 H C 0.447 175.431 175.328 -0.573 0.000 1.152 221 H CA -0.249 55.653 56.048 -0.244 0.000 1.202 221 H CB 2.238 31.853 29.762 -0.246 0.000 1.562 221 H HN 0.711 nan 8.280 nan 0.000 0.515 222 G N 0.336 108.431 108.800 -1.175 0.000 2.522 222 G HA2 0.236 4.196 3.960 0.000 0.000 0.304 222 G HA3 0.236 4.196 3.960 0.000 0.000 0.304 222 G C -1.162 173.250 174.900 -0.812 0.000 1.210 222 G CA -0.407 43.629 45.100 -1.774 0.000 0.960 222 G HN 0.518 nan 8.290 nan 0.000 0.497 223 Y N 1.521 121.414 120.300 -0.678 0.000 2.304 223 Y HA 0.422 4.972 4.550 0.000 0.000 0.328 223 Y C 0.410 176.022 175.900 -0.480 0.000 1.123 223 Y CA -0.390 57.336 58.100 -0.623 0.000 1.218 223 Y CB 0.966 39.109 38.460 -0.529 0.000 1.207 223 Y HN 0.843 nan 8.280 nan 0.000 0.495 224 N N 1.379 119.371 118.700 -1.179 0.000 3.587 224 N HA 0.083 4.823 4.740 0.000 0.000 0.339 224 N C -0.100 174.664 175.510 -1.242 0.000 1.636 224 N CA -0.254 51.859 53.050 -1.562 0.000 0.788 224 N CB -0.037 37.719 38.487 -1.218 0.000 2.205 224 N HN 0.463 nan 8.380 nan 0.000 0.600 225 E N -0.597 118.948 120.200 -1.092 0.000 2.511 225 E HA 0.012 4.362 4.350 0.000 0.000 0.196 225 E C -0.064 176.499 176.600 -0.062 0.000 1.066 225 E CA 0.413 56.577 56.400 -0.393 0.000 0.871 225 E CB -0.687 28.922 29.700 -0.151 0.000 0.863 225 E HN 0.494 nan 8.360 nan 0.000 0.520 226 C N 1.265 120.459 119.300 -0.177 0.000 2.693 226 C HA 0.236 4.696 4.460 0.000 0.000 0.286 226 C C 2.069 176.739 174.990 -0.533 0.000 1.277 226 C CA -0.628 58.219 59.018 -0.286 0.000 1.705 226 C CB -1.500 26.081 27.740 -0.265 0.000 1.879 226 C HN 0.382 nan 8.230 nan 0.000 0.607 227 L N 1.416 122.240 121.223 -0.666 0.000 2.021 227 L HA -0.065 4.275 4.340 0.000 0.000 0.215 227 L C 1.289 177.801 176.870 -0.596 0.000 1.074 227 L CA 1.800 56.103 54.840 -0.895 0.000 0.760 227 L CB -0.646 41.142 42.059 -0.450 0.000 0.889 227 L HN 0.307 nan 8.230 nan 0.000 0.433 231 I N 0.697 121.067 120.570 -0.334 0.000 2.179 231 I HA -0.305 3.865 4.170 0.000 0.000 0.242 231 I C 1.910 177.813 176.117 -0.357 0.000 1.088 231 I CA 1.790 62.867 61.300 -0.372 0.000 1.357 231 I CB -0.286 37.464 38.000 -0.416 0.000 1.051 231 I HN 0.210 nan 8.210 nan 0.000 0.409 232 L N 0.301 121.264 121.223 -0.433 0.000 2.093 232 L HA -0.156 4.184 4.340 0.000 0.000 0.208 232 L C 2.813 179.106 176.870 -0.962 0.000 1.085 232 L CA 1.086 55.616 54.840 -0.516 0.000 0.755 232 L CB -0.652 41.123 42.059 -0.475 0.000 0.904 232 L HN 0.240 nan 8.230 nan 0.000 0.435 233 A N 0.084 122.208 122.820 -1.159 0.000 1.933 233 A HA -0.149 4.171 4.320 0.000 0.000 0.218 233 A C 2.509 179.815 177.584 -0.464 0.000 1.175 233 A CA 1.665 53.106 52.037 -0.993 0.000 0.628 233 A CB -0.561 18.159 19.000 -0.467 0.000 0.814 233 A HN 0.395 nan 8.150 nan 0.000 0.444 234 A N -0.281 122.352 122.820 -0.312 0.000 1.930 234 A HA 0.252 4.572 4.320 0.000 0.000 0.217 234 A C 2.421 179.917 177.584 -0.146 0.000 1.175 234 A CA 1.723 53.660 52.037 -0.167 0.000 0.627 234 A CB -0.829 18.090 19.000 -0.135 0.000 0.815 234 A HN 1.013 nan 8.150 nan 0.000 0.443 235 A N -0.517 122.204 122.820 -0.165 0.000 2.015 235 A HA 0.117 4.437 4.320 0.000 0.000 0.219 235 A C 1.629 179.238 177.584 0.042 0.000 1.163 235 A CA 0.990 53.015 52.037 -0.021 0.000 0.646 235 A CB -0.785 18.232 19.000 0.028 0.000 0.806 235 A HN 0.513 nan 8.150 nan 0.000 0.448 236 S N 0.930 116.522 115.700 -0.180 0.000 2.575 236 S HA 0.163 4.633 4.470 0.000 0.000 0.295 236 S C -1.119 173.349 174.600 -0.220 0.000 1.267 236 S CA -0.495 57.466 58.200 -0.398 0.000 1.074 236 S CB 0.635 63.633 63.200 -0.337 0.000 0.829 236 S HN 0.365 nan 8.310 nan 0.000 0.497 237 P HA 0.120 nan 4.420 nan 0.000 0.253 237 P C 0.697 177.876 177.300 -0.202 0.000 1.260 237 P CA 0.295 63.311 63.100 -0.139 0.000 0.800 237 P CB 0.062 31.728 31.700 -0.057 0.000 1.162 238 T N -5.865 108.505 114.554 -0.306 0.000 3.115 238 T HA 0.125 4.475 4.350 0.000 0.000 0.256 238 T C 0.971 175.341 174.700 -0.550 0.000 0.970 238 T CA 0.199 62.018 62.100 -0.469 0.000 1.010 238 T CB -0.234 68.246 68.868 -0.647 0.000 1.151 238 T HN 0.013 nan 8.240 nan 0.000 0.479 239 H N 1.163 120.221 119.070 -0.020 0.000 2.790 239 H HA 0.556 5.112 4.556 0.000 0.000 0.232 239 H C 0.641 176.049 175.328 0.133 0.000 1.313 239 H CA -0.702 55.388 56.048 0.069 0.000 1.011 239 H CB 0.321 30.134 29.762 0.085 0.000 2.105 239 H HN 0.541 nan 8.280 nan 0.000 0.580 240 G N 0.876 109.741 108.800 0.107 0.000 2.537 240 G HA2 0.440 4.400 3.960 0.000 0.000 0.273 240 G HA3 0.440 4.400 3.960 0.000 0.000 0.273 240 G C 0.199 175.142 174.900 0.072 0.000 1.189 240 G CA -0.309 44.813 45.100 0.035 0.000 0.881 240 G HN 0.164 nan 8.290 nan 0.000 0.535 241 V N -1.286 118.655 119.914 0.046 0.000 2.881 241 V HA 0.785 4.906 4.120 0.000 0.000 0.316 241 V C -2.209 173.930 176.094 0.075 0.000 1.070 241 V CA -2.316 60.032 62.300 0.080 0.000 0.976 241 V CB 1.786 33.666 31.823 0.094 0.000 1.038 241 V HN 0.646 nan 8.190 nan 0.000 0.446 242 P HA 0.268 nan 4.420 nan 0.000 0.274 242 P C 0.709 178.101 177.300 0.154 0.000 1.237 242 P CA 0.195 63.361 63.100 0.110 0.000 0.793 242 P CB 1.286 33.051 31.700 0.108 0.000 0.977 243 A N 2.351 125.278 122.820 0.178 0.000 1.978 243 A HA -0.164 4.156 4.320 0.000 0.000 0.220 243 A C 2.226 180.025 177.584 0.359 0.000 1.170 243 A CA 2.156 54.349 52.037 0.259 0.000 0.636 243 A CB -1.598 17.599 19.000 0.329 0.000 0.810 243 A HN 0.610 nan 8.150 nan 0.000 0.448 244 A N -0.536 122.466 122.820 0.304 0.000 1.986 244 A HA -0.051 4.269 4.320 0.000 0.000 0.220 244 A C 2.176 179.912 177.584 0.252 0.000 1.171 244 A CA 1.819 54.022 52.037 0.277 0.000 0.640 244 A CB -0.858 18.249 19.000 0.179 0.000 0.811 244 A HN 0.424 nan 8.150 nan 0.000 0.451 245 V N -1.579 118.486 119.914 0.251 0.000 2.343 245 V HA -0.275 3.845 4.120 0.000 0.000 0.247 245 V C 2.303 178.631 176.094 0.388 0.000 1.051 245 V CA 2.153 64.631 62.300 0.297 0.000 1.036 245 V CB -0.941 31.048 31.823 0.276 0.000 0.654 245 V HN 0.750 nan 8.190 nan 0.000 0.451 246 Y N 0.411 120.824 120.300 0.189 0.000 2.153 246 Y HA -0.178 4.372 4.550 0.000 0.000 0.289 246 Y C 2.745 178.627 175.900 -0.030 0.000 1.127 246 Y CA 1.853 59.964 58.100 0.019 0.000 1.131 246 Y CB -0.453 37.954 38.460 -0.088 0.000 0.995 246 Y HN 0.336 nan 8.280 nan 0.000 0.505 247 H N -0.001 119.134 119.070 0.109 0.000 2.389 247 H HA -0.064 4.492 4.556 0.000 0.000 0.299 247 H C 1.934 177.217 175.328 -0.075 0.000 1.081 247 H CA 1.849 57.899 56.048 0.003 0.000 1.345 247 H CB 0.001 29.881 29.762 0.197 0.000 1.393 247 H HN 0.566 nan 8.280 nan 0.000 0.520 248 E N -0.306 119.966 120.200 0.121 0.000 2.102 248 E HA -0.006 4.344 4.350 0.000 0.000 0.190 248 E C 2.425 179.036 176.600 0.019 0.000 0.971 248 E CA 0.523 56.955 56.400 0.053 0.000 0.821 248 E CB 0.101 29.854 29.700 0.088 0.000 0.777 248 E HN 0.379 nan 8.360 nan 0.000 0.460 249 G N 0.907 109.751 108.800 0.074 0.000 2.439 249 G HA2 -0.209 3.751 3.960 0.000 0.000 0.212 249 G HA3 -0.209 3.751 3.960 0.000 0.000 0.212 249 G C 1.243 176.187 174.900 0.073 0.000 1.199 249 G CA 0.111 45.305 45.100 0.157 0.000 0.807 249 G HN 0.294 nan 8.290 nan 0.000 0.537 250 W N 1.488 122.472 121.300 -0.526 0.000 2.408 250 W HA 0.162 4.822 4.660 0.000 0.000 0.311 250 W C 2.241 178.432 176.519 -0.547 0.000 1.190 250 W CA 1.393 58.291 57.345 -0.746 0.000 1.321 250 W CB 0.126 28.827 29.460 -1.266 0.000 1.143 250 W HN 0.272 nan 8.180 nan 0.000 0.501 251 A N 0.180 122.616 122.820 -0.640 0.000 2.275 251 A HA 0.039 4.359 4.320 0.000 0.000 0.212 251 A C 1.000 178.243 177.584 -0.569 0.000 1.201 251 A CA 0.270 51.786 52.037 -0.868 0.000 0.843 251 A CB -0.552 17.580 19.000 -1.447 0.000 0.873 251 A HN 0.442 nan 8.150 nan 0.000 0.492 252 Q N 0.485 120.065 119.800 -0.367 0.000 2.406 252 Q HA -0.232 4.108 4.340 0.000 0.000 0.339 252 Q C -0.537 175.350 176.000 -0.188 0.000 1.337 252 Q CA 0.408 56.057 55.803 -0.256 0.000 0.985 252 Q CB -1.452 27.090 28.738 -0.326 0.000 1.216 252 Q HN 0.752 nan 8.270 nan 0.000 0.415 253 N N -2.427 116.201 118.700 -0.120 0.000 2.725 253 N HA -0.281 4.459 4.740 0.000 0.000 0.249 253 N C 0.720 176.241 175.510 0.018 0.000 1.103 253 N CA 1.697 54.738 53.050 -0.015 0.000 0.707 253 N CB -1.425 37.051 38.487 -0.018 0.000 1.043 253 N HN 0.933 nan 8.380 nan 0.000 0.553 254 G N -1.483 107.300 108.800 -0.027 0.000 2.213 254 G HA2 -0.265 3.695 3.960 0.000 0.000 0.226 254 G HA3 -0.265 3.695 3.960 0.000 0.000 0.226 254 G C 1.051 175.907 174.900 -0.072 0.000 0.992 254 G CA 0.904 46.043 45.100 0.065 0.000 0.632 254 G HN 1.021 nan 8.290 nan 0.000 0.511 255 A N 0.272 123.005 122.820 -0.145 0.000 2.084 255 A HA 0.167 4.487 4.320 0.000 0.000 0.221 255 A C 2.194 179.657 177.584 -0.202 0.000 1.161 255 A CA 1.879 53.818 52.037 -0.163 0.000 0.653 255 A CB -0.334 18.556 19.000 -0.183 0.000 0.802 255 A HN 1.228 nan 8.150 nan 0.000 0.457 256 I N -0.298 120.100 120.570 -0.288 0.000 2.700 256 I HA -0.093 4.077 4.170 0.000 0.000 0.261 256 I C -0.091 175.915 176.117 -0.185 0.000 1.219 256 I CA 0.524 61.639 61.300 -0.307 0.000 1.463 256 I CB 0.108 37.817 38.000 -0.486 0.000 1.092 256 I HN 0.053 nan 8.210 nan 0.000 0.452 257 V N 0.917 120.752 119.914 -0.132 0.000 2.406 257 V HA 0.232 4.352 4.120 0.000 0.000 0.272 257 V C 0.191 176.182 176.094 -0.172 0.000 1.043 257 V CA 0.036 62.231 62.300 -0.175 0.000 0.915 257 V CB 0.983 32.739 31.823 -0.113 0.000 0.988 257 V HN 0.270 nan 8.190 nan 0.000 0.466 258 S N 6.459 122.051 115.700 -0.180 0.000 2.689 258 S HA 0.343 4.814 4.470 0.000 0.000 0.151 258 S C -2.872 171.772 174.600 0.072 0.000 1.155 258 S CA -0.788 57.377 58.200 -0.058 0.000 1.144 258 S CB 0.860 64.042 63.200 -0.029 0.000 1.526 258 S HN 0.527 nan 8.310 nan 0.000 0.419 259 P HA 0.242 nan 4.420 nan 0.000 0.264 259 P C -0.572 176.825 177.300 0.162 0.000 1.193 259 P CA 0.470 63.601 63.100 0.050 0.000 0.763 259 P CB 0.206 31.919 31.700 0.021 0.000 0.810 260 H N 0.475 119.553 119.070 0.014 0.000 2.948 260 H HA 0.504 5.060 4.556 0.000 0.000 0.315 260 H C -1.308 174.023 175.328 0.005 0.000 1.360 260 H CA -1.111 54.942 56.048 0.008 0.000 1.125 260 H CB 1.018 30.785 29.762 0.010 0.000 1.844 260 H HN 0.176 nan 8.280 nan 0.000 0.529 261 K N 1.189 121.608 120.400 0.031 0.000 2.221 261 K HA 0.570 4.890 4.320 0.000 0.000 0.258 261 K C -1.054 175.555 176.600 0.016 0.000 0.944 261 K CA -0.968 55.293 56.287 -0.043 0.000 0.823 261 K CB 2.659 35.150 32.500 -0.015 0.000 1.113 261 K HN 0.290 nan 8.250 nan 0.000 0.431 262 V N 3.132 123.016 119.914 -0.050 0.000 2.588 262 V HA 0.147 4.267 4.120 0.000 0.000 0.304 262 V C -0.089 175.982 176.094 -0.038 0.000 1.042 262 V CA -0.774 61.516 62.300 -0.016 0.000 0.877 262 V CB 1.551 33.350 31.823 -0.040 0.000 0.996 262 V HN 0.855 nan 8.190 nan 0.000 0.425 263 E N 3.270 123.465 120.200 -0.010 0.000 2.440 263 E HA -0.284 4.066 4.350 0.000 0.000 0.246 263 E C 1.288 177.866 176.600 -0.037 0.000 1.165 263 E CA 1.127 57.518 56.400 -0.015 0.000 0.726 263 E CB -1.410 28.282 29.700 -0.014 0.000 1.271 263 E HN 1.688 nan 8.360 nan 0.000 0.397 264 G N -0.622 108.159 108.800 -0.031 0.000 2.162 264 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 264 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 264 G C 0.340 175.210 174.900 -0.051 0.000 0.976 264 G CA 0.544 45.622 45.100 -0.036 0.000 0.655 264 G HN 0.397 nan 8.290 nan 0.000 0.533 265 I N 0.443 120.972 120.570 -0.069 0.000 2.465 265 I HA 0.353 4.523 4.170 0.000 0.000 0.291 265 I C 0.232 176.279 176.117 -0.116 0.000 1.014 265 I CA -0.845 60.401 61.300 -0.088 0.000 1.093 265 I CB 1.870 39.808 38.000 -0.104 0.000 1.267 265 I HN 0.036 nan 8.210 nan 0.000 0.431 266 E N 5.971 126.108 120.200 -0.105 0.000 2.324 266 E HA 0.366 4.716 4.350 0.000 0.000 0.271 266 E C -1.151 175.355 176.600 -0.157 0.000 1.028 266 E CA -0.082 56.245 56.400 -0.122 0.000 0.890 266 E CB 0.864 30.523 29.700 -0.067 0.000 1.004 266 E HN 0.359 nan 8.360 nan 0.000 0.431 267 L N 2.901 123.964 121.223 -0.268 0.000 2.346 267 L HA 0.250 4.590 4.340 0.000 0.000 0.276 267 L C 0.559 177.372 176.870 -0.096 0.000 1.006 267 L CA -0.650 54.064 54.840 -0.209 0.000 0.817 267 L CB 1.351 43.206 42.059 -0.340 0.000 1.272 267 L HN 0.680 nan 8.230 nan 0.000 0.421 268 H N 2.470 121.504 119.070 -0.060 0.000 2.448 268 H HA 0.284 4.840 4.556 0.000 0.000 0.292 268 H C 0.170 175.521 175.328 0.039 0.000 1.035 268 H CA 0.825 56.858 56.048 -0.026 0.000 1.349 268 H CB 0.412 30.132 29.762 -0.070 0.000 1.425 268 H HN 0.326 nan 8.280 nan 0.000 0.539 269 L N 0.824 122.105 121.223 0.097 0.000 2.375 269 L HA 0.308 4.648 4.340 0.000 0.000 0.268 269 L C 0.593 177.516 176.870 0.088 0.000 1.058 269 L CA -0.981 53.831 54.840 -0.047 0.000 0.803 269 L CB 1.104 42.988 42.059 -0.292 0.000 1.212 269 L HN 0.102 nan 8.230 nan 0.000 0.451 270 R N 1.600 122.070 120.500 -0.049 0.000 2.210 270 R HA 0.197 4.537 4.340 0.000 0.000 0.338 270 R C -1.493 174.779 176.300 -0.046 0.000 1.062 270 R CA -0.242 55.860 56.100 0.004 0.000 0.902 270 R CB 0.123 30.368 30.300 -0.091 0.000 1.050 270 R HN 0.338 nan 8.270 nan 0.000 0.461 271 Y N 2.488 122.894 120.300 0.176 0.000 2.304 271 Y HA 0.103 4.653 4.550 0.000 0.000 0.328 271 Y C 0.887 176.926 175.900 0.231 0.000 1.123 271 Y CA 0.019 58.307 58.100 0.313 0.000 1.218 271 Y CB 0.950 39.638 38.460 0.379 0.000 1.207 271 Y HN 0.288 nan 8.280 nan 0.000 0.495 272 Q N 1.705 121.718 119.800 0.355 0.000 2.274 272 Q HA 0.138 4.478 4.340 0.000 0.000 0.280 272 Q C 1.133 177.349 176.000 0.361 0.000 1.047 272 Q CA 0.990 56.950 55.803 0.262 0.000 0.907 272 Q CB 0.690 29.534 28.738 0.177 0.000 1.171 272 Q HN 1.065 nan 8.270 nan 0.000 0.381 273 G N 1.827 110.754 108.800 0.212 0.000 2.168 273 G HA2 -0.234 3.726 3.960 0.000 0.000 0.263 273 G HA3 -0.234 3.726 3.960 0.000 0.000 0.263 273 G C 0.415 175.389 174.900 0.124 0.000 0.977 273 G CA 0.504 45.706 45.100 0.170 0.000 0.659 273 G HN 1.082 nan 8.290 nan 0.000 0.533 274 G N -1.214 107.663 108.800 0.129 0.000 2.325 274 G HA2 0.620 4.580 3.960 0.000 0.000 0.295 274 G HA3 0.620 4.580 3.960 0.000 0.000 0.295 274 G C 0.248 175.187 174.900 0.065 0.000 1.274 274 G CA 0.643 45.784 45.100 0.067 0.000 0.857 274 G HN 0.822 nan 8.290 nan 0.000 0.499 275 E N -0.671 119.533 120.200 0.007 0.000 2.385 275 E HA 0.530 4.880 4.350 0.000 0.000 0.194 275 E C 1.043 177.696 176.600 0.089 0.000 1.013 275 E CA 0.938 57.343 56.400 0.010 0.000 0.866 275 E CB 0.560 30.266 29.700 0.011 0.000 0.832 275 E HN 0.970 nan 8.360 nan 0.000 0.500 276 A N 0.216 122.976 122.820 -0.100 0.000 3.742 276 A HA 0.805 5.125 4.320 0.000 0.000 0.282 276 A C -0.386 176.992 177.584 -0.344 0.000 1.117 276 A CA -0.326 51.448 52.037 -0.438 0.000 0.624 276 A CB 1.088 19.870 19.000 -0.363 0.000 1.548 276 A HN 0.295 nan 8.150 nan 0.000 0.723 277 G N -1.454 107.054 108.800 -0.487 0.000 2.550 277 G HA2 0.620 4.581 3.960 0.000 0.000 0.293 277 G HA3 0.620 4.581 3.960 0.000 0.000 0.293 277 G C -3.403 171.065 174.900 -0.720 0.000 1.402 277 G CA -0.634 43.975 45.100 -0.818 0.000 0.784 277 G HN 0.586 nan 8.290 nan 0.000 0.482 278 P HA 0.145 nan 4.420 nan 0.000 0.269 278 P C 0.811 177.905 177.300 -0.344 0.000 1.215 278 P CA -0.464 62.372 63.100 -0.439 0.000 0.780 278 P CB 1.233 32.804 31.700 -0.216 0.000 0.898 279 L N 2.655 123.845 121.223 -0.055 0.000 2.275 279 L HA -0.084 4.256 4.340 0.000 0.000 0.215 279 L C 2.035 178.983 176.870 0.130 0.000 1.119 279 L CA 1.394 56.262 54.840 0.046 0.000 0.790 279 L CB -1.791 40.344 42.059 0.126 0.000 0.919 279 L HN 0.396 nan 8.230 nan 0.000 0.443 280 F N -3.252 116.713 119.950 0.025 0.000 2.408 280 F HA -0.164 4.363 4.527 0.000 0.000 0.300 280 F C 1.465 177.326 175.800 0.101 0.000 1.090 280 F CA 0.437 58.404 58.000 -0.054 0.000 1.427 280 F CB -1.231 37.552 39.000 -0.361 0.000 1.070 280 F HN 0.002 nan 8.300 nan 0.000 0.549 281 W N 1.419 122.384 121.300 -0.557 0.000 2.425 281 W HA 0.128 4.788 4.660 0.000 0.000 0.277 281 W C 2.474 179.152 176.519 0.266 0.000 1.231 281 W CA 0.868 58.077 57.345 -0.225 0.000 1.248 281 W CB -1.237 28.187 29.460 -0.061 0.000 1.117 281 W HN 0.203 nan 8.180 nan 0.000 0.568 282 A N -0.613 122.488 122.820 0.467 0.000 2.168 282 A HA -0.106 4.214 4.320 0.000 0.000 0.215 282 A C 1.798 179.759 177.584 0.628 0.000 1.152 282 A CA 1.341 53.645 52.037 0.444 0.000 0.716 282 A CB -0.178 18.937 19.000 0.193 0.000 0.794 282 A HN 0.429 nan 8.150 nan 0.000 0.465 283 Q N -2.618 117.508 119.800 0.543 0.000 2.620 283 Q HA 0.115 4.455 4.340 0.000 0.000 0.232 283 Q C 1.574 177.848 176.000 0.457 0.000 0.836 283 Q CA 0.152 56.262 55.803 0.511 0.000 0.938 283 Q CB -0.060 28.916 28.738 0.396 0.000 1.242 283 Q HN 0.555 nan 8.270 nan 0.000 0.624 284 Y N 1.375 121.765 120.300 0.151 0.000 2.145 284 Y HA -0.070 4.480 4.550 0.000 0.000 0.286 284 Y C 2.241 178.130 175.900 -0.018 0.000 1.145 284 Y CA 0.921 58.941 58.100 -0.134 0.000 1.148 284 Y CB -0.452 37.862 38.460 -0.243 0.000 0.981 284 Y HN 0.022 nan 8.280 nan 0.000 0.507 285 S N -0.791 115.033 115.700 0.207 0.000 2.650 285 S HA 0.050 4.520 4.470 0.000 0.000 0.219 285 S C 0.402 174.676 174.600 -0.543 0.000 0.960 285 S CA 0.203 58.314 58.200 -0.147 0.000 0.925 285 S CB -0.470 62.506 63.200 -0.373 0.000 0.775 285 S HN 0.242 nan 8.310 nan 0.000 0.525 286 F N 0.043 120.111 119.950 0.195 0.000 2.764 286 F HA 0.438 4.965 4.527 0.000 0.000 0.310 286 F C 1.027 177.021 175.800 0.324 0.000 1.124 286 F CA -0.389 57.758 58.000 0.245 0.000 1.252 286 F CB -0.159 39.057 39.000 0.360 0.000 1.010 286 F HN 0.079 nan 8.300 nan 0.000 0.518 287 L N -0.705 120.639 121.223 0.202 0.000 2.131 287 L HA 0.087 4.427 4.340 0.000 0.000 0.206 287 L C 2.370 179.258 176.870 0.031 0.000 1.087 287 L CA 1.589 56.461 54.840 0.053 0.000 0.767 287 L CB -0.540 41.440 42.059 -0.132 0.000 0.917 287 L HN 0.366 nan 8.230 nan 0.000 0.441 288 G N -0.620 108.101 108.800 -0.131 0.000 2.742 288 G HA2 0.034 3.994 3.960 0.000 0.000 0.204 288 G HA3 0.034 3.994 3.960 0.000 0.000 0.204 288 G C 0.360 175.217 174.900 -0.073 0.000 1.126 288 G CA -0.265 44.659 45.100 -0.293 0.000 0.829 288 G HN 0.017 nan 8.290 nan 0.000 0.574 289 L N 2.418 123.440 121.223 -0.334 0.000 2.534 289 L HA 0.281 4.621 4.340 0.000 0.000 0.271 289 L C -0.645 176.317 176.870 0.153 0.000 1.178 289 L CA -0.653 54.196 54.840 0.016 0.000 0.907 289 L CB 0.588 42.543 42.059 -0.173 0.000 1.164 289 L HN 0.013 nan 8.230 nan 0.000 0.482 290 D N 7.561 127.946 120.400 -0.025 0.000 2.316 290 D HA 0.224 4.864 4.640 0.000 0.000 0.245 290 D C -1.777 174.383 176.300 -0.234 0.000 1.171 290 D CA -1.983 51.681 54.000 -0.560 0.000 0.856 290 D CB 1.557 42.076 40.800 -0.468 0.000 1.090 290 D HN 0.415 nan 8.370 nan 0.000 0.476 291 P HA -0.044 nan 4.420 nan 0.000 0.227 291 P C 0.335 177.684 177.300 0.083 0.000 1.161 291 P CA -0.002 63.109 63.100 0.018 0.000 0.788 291 P CB 0.338 31.987 31.700 -0.086 0.000 0.822 292 V N 1.417 121.237 119.914 -0.156 0.000 2.425 292 V HA 0.312 4.432 4.120 0.000 0.000 0.276 292 V C 1.771 177.786 176.094 -0.131 0.000 1.017 292 V CA 1.250 63.400 62.300 -0.250 0.000 1.062 292 V CB -0.685 30.884 31.823 -0.423 0.000 0.997 292 V HN 0.492 nan 8.190 nan 0.000 0.476 293 G N 4.072 112.835 108.800 -0.062 0.000 2.159 293 G HA2 -0.243 3.717 3.960 0.000 0.000 0.256 293 G HA3 -0.243 3.717 3.960 0.000 0.000 0.256 293 G C -0.203 174.750 174.900 0.089 0.000 0.977 293 G CA 0.259 45.359 45.100 -0.001 0.000 0.652 293 G HN 0.714 nan 8.290 nan 0.000 0.531 294 L N 1.088 122.411 121.223 0.166 0.000 2.326 294 L HA 0.790 5.130 4.340 0.000 0.000 0.278 294 L C 0.321 177.453 176.870 0.436 0.000 1.092 294 L CA -0.070 54.953 54.840 0.304 0.000 0.810 294 L CB 0.807 43.070 42.059 0.340 0.000 1.153 294 L HN 0.456 nan 8.230 nan 0.000 0.439 295 K N 2.668 123.330 120.400 0.437 0.000 2.555 295 K HA 0.715 5.035 4.320 0.000 0.000 0.279 295 K C -1.864 174.884 176.600 0.246 0.000 0.986 295 K CA -0.875 55.607 56.287 0.325 0.000 0.880 295 K CB 2.162 34.727 32.500 0.110 0.000 1.474 295 K HN 0.558 nan 8.250 nan 0.000 0.433 296 D N -0.008 120.437 120.400 0.074 0.000 3.057 296 D HA 0.084 4.724 4.640 0.000 0.000 0.328 296 D C 0.180 176.386 176.300 -0.156 0.000 1.317 296 D CA -0.503 53.389 54.000 -0.181 0.000 0.973 296 D CB 0.359 40.700 40.800 -0.765 0.000 1.424 296 D HN 0.654 nan 8.370 nan 0.000 0.569 297 E N -1.141 118.886 120.200 -0.289 0.000 2.160 297 E HA -0.164 4.186 4.350 0.000 0.000 0.195 297 E C 0.968 177.304 176.600 -0.439 0.000 0.991 297 E CA 1.468 57.590 56.400 -0.463 0.000 0.810 297 E CB -0.210 28.987 29.700 -0.839 0.000 0.742 297 E HN 0.397 nan 8.360 nan 0.000 0.466 298 Y N -1.422 118.931 120.300 0.087 0.000 2.462 298 Y HA 0.229 4.779 4.550 0.000 0.000 0.261 298 Y C 0.512 176.472 175.900 0.099 0.000 1.146 298 Y CA -0.403 57.760 58.100 0.105 0.000 1.283 298 Y CB 0.731 39.273 38.460 0.136 0.000 1.090 298 Y HN -0.042 nan 8.280 nan 0.000 0.526 299 C N 1.989 121.302 119.300 0.023 0.000 2.947 299 C HA 0.295 4.755 4.460 0.000 0.000 0.401 299 C C -1.964 172.829 174.990 -0.327 0.000 1.019 299 C CA -1.385 57.473 59.018 -0.266 0.000 1.230 299 C CB 1.233 28.509 27.740 -0.773 0.000 1.644 299 C HN 0.093 nan 8.230 nan 0.000 0.523 300 P HA 0.077 nan 4.420 nan 0.000 0.231 300 P C 0.144 177.359 177.300 -0.141 0.000 1.168 300 P CA 0.932 63.912 63.100 -0.200 0.000 0.779 300 P CB 0.417 31.986 31.700 -0.217 0.000 0.844 301 S N -1.432 114.148 115.700 -0.200 0.000 2.536 301 S HA 0.291 4.761 4.470 0.000 0.000 0.246 301 S C 0.094 174.623 174.600 -0.117 0.000 1.077 301 S CA -0.505 57.655 58.200 -0.068 0.000 1.091 301 S CB -0.123 63.064 63.200 -0.022 0.000 1.148 301 S HN -0.212 nan 8.310 nan 0.000 0.447 302 Y N 2.849 123.191 120.300 0.070 0.000 2.274 302 Y HA -0.048 4.502 4.550 0.000 0.000 0.290 302 Y C 1.731 177.549 175.900 -0.137 0.000 1.145 302 Y CA 1.723 59.823 58.100 -0.000 0.000 1.203 302 Y CB -0.271 38.255 38.460 0.110 0.000 0.984 302 Y HN 0.834 nan 8.280 nan 0.000 0.533 303 F N 0.911 120.856 119.950 -0.010 0.000 2.069 303 F HA -0.276 4.251 4.527 0.000 0.000 0.298 303 F C 2.296 178.045 175.800 -0.085 0.000 1.113 303 F CA 2.025 60.016 58.000 -0.014 0.000 1.214 303 F CB -0.532 38.498 39.000 0.050 0.000 0.978 303 F HN 0.026 nan 8.300 nan 0.000 0.474 304 N N 0.189 118.959 118.700 0.118 0.000 2.166 304 N HA -0.174 4.566 4.740 0.000 0.000 0.186 304 N C 0.796 176.218 175.510 -0.148 0.000 1.019 304 N CA 0.795 53.848 53.050 0.005 0.000 0.856 304 N CB -0.258 38.244 38.487 0.025 0.000 0.993 304 N HN 0.358 nan 8.380 nan 0.000 0.426 308 N N 1.458 120.021 118.700 -0.228 0.000 2.188 308 N HA -0.107 4.633 4.740 0.000 0.000 0.184 308 N C 1.554 176.957 175.510 -0.179 0.000 1.018 308 N CA 1.231 54.178 53.050 -0.170 0.000 0.858 308 N CB -0.144 38.259 38.487 -0.140 0.000 0.989 308 N HN 0.174 nan 8.380 nan 0.000 0.426 309 L N 1.233 122.344 121.223 -0.188 0.000 2.042 309 L HA -0.134 4.206 4.340 0.000 0.000 0.210 309 L C 1.866 178.654 176.870 -0.137 0.000 1.076 309 L CA 1.693 56.432 54.840 -0.169 0.000 0.749 309 L CB -1.137 40.863 42.059 -0.099 0.000 0.893 309 L HN 0.121 nan 8.230 nan 0.000 0.432 310 T N -0.306 114.173 114.554 -0.125 0.000 2.708 310 T HA -0.186 4.164 4.350 0.000 0.000 0.266 310 T C 1.930 176.528 174.700 -0.170 0.000 1.037 310 T CA 1.880 63.955 62.100 -0.041 0.000 1.146 310 T CB -0.356 68.541 68.868 0.048 0.000 0.865 310 T HN 0.310 nan 8.240 nan 0.000 0.435 311 L N 0.723 121.822 121.223 -0.207 0.000 2.201 311 L HA -0.039 4.301 4.340 0.000 0.000 0.212 311 L C 2.633 179.355 176.870 -0.246 0.000 1.105 311 L CA 0.510 55.185 54.840 -0.275 0.000 0.775 311 L CB -0.665 41.277 42.059 -0.195 0.000 0.913 311 L HN 0.135 nan 8.230 nan 0.000 0.440 312 V N 0.211 120.014 119.914 -0.185 0.000 2.295 312 V HA -0.306 3.814 4.120 0.000 0.000 0.246 312 V C 2.414 178.439 176.094 -0.115 0.000 1.049 312 V CA 1.979 64.192 62.300 -0.144 0.000 1.024 312 V CB -0.639 31.092 31.823 -0.154 0.000 0.648 312 V HN 0.556 nan 8.190 nan 0.000 0.447 313 N N 0.292 118.918 118.700 -0.124 0.000 2.069 313 N HA -0.232 4.508 4.740 0.000 0.000 0.191 313 N C 2.131 177.590 175.510 -0.085 0.000 1.031 313 N CA 2.054 55.073 53.050 -0.052 0.000 0.852 313 N CB -0.188 38.313 38.487 0.024 0.000 1.018 313 N HN 0.452 nan 8.380 nan 0.000 0.423 314 R N 0.706 120.962 120.500 -0.407 0.000 2.081 314 R HA -0.146 4.194 4.340 0.000 0.000 0.235 314 R C 1.958 178.014 176.300 -0.405 0.000 1.131 314 R CA 1.592 57.212 56.100 -0.800 0.000 0.960 314 R CB -0.186 29.213 30.300 -1.501 0.000 0.856 314 R HN 0.096 nan 8.270 nan 0.000 0.436 315 E N -0.246 119.788 120.200 -0.277 0.000 2.051 315 E HA -0.233 4.117 4.350 0.000 0.000 0.192 315 E C 1.666 178.225 176.600 -0.069 0.000 0.991 315 E CA 1.558 57.863 56.400 -0.158 0.000 0.799 315 E CB -0.496 29.129 29.700 -0.125 0.000 0.748 315 E HN 0.481 nan 8.360 nan 0.000 0.449 316 Y N -0.034 120.203 120.300 -0.104 0.000 2.128 316 Y HA -0.314 4.236 4.550 0.000 0.000 0.284 316 Y C 2.281 178.192 175.900 0.017 0.000 1.154 316 Y CA 2.048 60.125 58.100 -0.039 0.000 1.149 316 Y CB -0.557 37.886 38.460 -0.029 0.000 0.976 316 Y HN 0.161 nan 8.280 nan 0.000 0.505 317 C N 0.203 119.562 119.300 0.098 0.000 2.440 317 C HA -0.122 4.338 4.460 0.000 0.000 0.278 317 C C 2.737 177.764 174.990 0.063 0.000 1.295 317 C CA 1.083 60.153 59.018 0.087 0.000 1.738 317 C CB -1.349 26.406 27.740 0.025 0.000 1.987 317 C HN 0.627 nan 8.230 nan 0.000 0.492 318 I N 0.535 121.091 120.570 -0.023 0.000 2.252 318 I HA -0.183 3.987 4.170 0.000 0.000 0.245 318 I C 2.830 178.918 176.117 -0.049 0.000 1.102 318 I CA 1.370 62.658 61.300 -0.021 0.000 1.385 318 I CB -0.546 37.413 38.000 -0.068 0.000 1.064 318 I HN 0.291 nan 8.210 nan 0.000 0.414 319 R N 1.322 121.750 120.500 -0.119 0.000 2.081 319 R HA -0.216 4.124 4.340 0.000 0.000 0.235 319 R C 0.784 176.965 176.300 -0.198 0.000 1.131 319 R CA 1.467 57.472 56.100 -0.157 0.000 0.960 319 R CB -0.063 30.119 30.300 -0.196 0.000 0.856 319 R HN 0.304 nan 8.270 nan 0.000 0.436 320 N N -0.704 117.833 118.700 -0.271 0.000 2.727 320 N HA -0.093 4.647 4.740 0.000 0.000 0.251 320 N C -2.107 173.167 175.510 -0.394 0.000 1.040 320 N CA 0.774 53.694 53.050 -0.217 0.000 0.712 320 N CB -0.353 38.113 38.487 -0.036 0.000 0.912 320 N HN 0.314 nan 8.380 nan 0.000 0.545 321 P HA -0.110 nan 4.420 nan 0.000 0.226 321 P C 0.418 177.282 177.300 -0.727 0.000 1.153 321 P CA 1.151 63.955 63.100 -0.494 0.000 0.777 321 P CB 0.134 31.648 31.700 -0.310 0.000 0.794 322 K N -1.424 118.594 120.400 -0.636 0.000 2.372 322 K HA 0.066 4.387 4.320 0.000 0.000 0.200 322 K C -0.215 175.892 176.600 -0.822 0.000 1.022 322 K CA -0.188 55.674 56.287 -0.709 0.000 1.125 322 K CB -0.153 31.991 32.500 -0.592 0.000 0.855 322 K HN 0.172 nan 8.250 nan 0.000 0.524 323 H N -0.717 118.083 119.070 -0.450 0.000 2.819 323 H HA -0.181 4.375 4.556 0.000 0.000 0.315 323 H C -1.010 174.084 175.328 -0.390 0.000 1.242 323 H CA 0.542 56.389 56.048 -0.335 0.000 1.157 323 H CB -2.617 27.003 29.762 -0.237 0.000 1.451 323 H HN 0.160 nan 8.280 nan 0.000 0.430 324 Y N 0.869 120.975 120.300 -0.324 0.000 2.299 324 Y HA 0.206 4.756 4.550 0.000 0.000 0.326 324 Y C 1.491 177.201 175.900 -0.318 0.000 1.164 324 Y CA -0.508 57.321 58.100 -0.452 0.000 1.234 324 Y CB 0.801 38.662 38.460 -0.998 0.000 1.219 324 Y HN -0.010 nan 8.280 nan 0.000 0.497 325 K N 1.518 121.961 120.400 0.071 0.000 2.451 325 K HA 0.258 4.578 4.320 0.000 0.000 0.280 325 K C 0.957 177.684 176.600 0.212 0.000 1.020 325 K CA 0.889 57.252 56.287 0.126 0.000 1.008 325 K CB 0.143 32.734 32.500 0.153 0.000 0.917 325 K HN 1.025 nan 8.250 nan 0.000 0.478 326 G N 2.181 111.129 108.800 0.246 0.000 2.195 326 G HA2 -0.260 3.700 3.960 0.000 0.000 0.246 326 G HA3 -0.260 3.700 3.960 0.000 0.000 0.246 326 G C -0.303 174.837 174.900 0.401 0.000 0.984 326 G CA -0.324 44.976 45.100 0.334 0.000 0.633 326 G HN 0.491 nan 8.290 nan 0.000 0.525 327 Y N 1.368 121.762 120.300 0.157 0.000 2.610 327 Y HA 0.461 5.011 4.550 0.000 0.000 0.332 327 Y C 1.197 177.157 175.900 0.099 0.000 1.201 327 Y CA 0.587 58.768 58.100 0.134 0.000 1.465 327 Y CB 1.025 39.560 38.460 0.126 0.000 1.283 327 Y HN 0.866 nan 8.280 nan 0.000 0.563 328 G N 2.842 111.782 108.800 0.233 0.000 2.323 328 G HA2 0.162 4.122 3.960 0.000 0.000 0.291 328 G HA3 0.162 4.122 3.960 0.000 0.000 0.291 328 G C -2.560 172.438 174.900 0.163 0.000 1.278 328 G CA -0.897 44.290 45.100 0.144 0.000 0.860 328 G HN 0.207 nan 8.290 nan 0.000 0.504 329 P HA 0.036 nan 4.420 nan 0.000 0.218 329 P C 0.624 178.074 177.300 0.250 0.000 1.148 329 P CA 1.399 64.587 63.100 0.146 0.000 0.822 329 P CB 0.193 31.933 31.700 0.066 0.000 0.784 330 D N -2.569 117.871 120.400 0.066 0.000 2.369 330 D HA 0.083 4.723 4.640 0.000 0.000 0.211 330 D C -0.134 176.059 176.300 -0.179 0.000 1.077 330 D CA 0.247 54.201 54.000 -0.078 0.000 0.842 330 D CB -0.100 40.518 40.800 -0.304 0.000 0.947 330 D HN 0.072 nan 8.370 nan 0.000 0.509 331 C N 2.932 122.222 119.300 -0.018 0.000 3.027 331 C HA 0.464 4.924 4.460 0.000 0.000 0.350 331 C C -1.558 173.465 174.990 0.054 0.000 1.042 331 C CA -0.658 58.362 59.018 0.004 0.000 1.350 331 C CB -0.720 27.095 27.740 0.126 0.000 1.809 331 C HN 0.344 nan 8.230 nan 0.000 0.513 332 W N 2.971 124.209 121.300 -0.105 0.000 3.025 332 W HA 0.731 5.391 4.660 0.000 0.000 0.343 332 W C -0.145 176.276 176.519 -0.163 0.000 1.246 332 W CA -0.918 56.308 57.345 -0.198 0.000 1.178 332 W CB 0.991 30.375 29.460 -0.127 0.000 1.463 332 W HN 1.424 nan 8.180 nan 0.000 0.578 333 G N 1.455 110.352 108.800 0.161 0.000 2.781 333 G HA2 0.201 4.161 3.960 0.000 0.000 0.468 333 G HA3 0.201 4.161 3.960 0.000 0.000 0.468 333 G C -1.924 172.959 174.900 -0.028 0.000 1.186 333 G CA -1.080 44.070 45.100 0.083 0.000 1.220 333 G HN 0.594 nan 8.290 nan 0.000 0.564 334 L N 2.006 123.244 121.223 0.026 0.000 2.305 334 L HA 0.899 5.239 4.340 0.000 0.000 0.284 334 L C 0.446 177.344 176.870 0.046 0.000 1.013 334 L CA -0.669 54.167 54.840 -0.007 0.000 0.819 334 L CB 2.184 44.223 42.059 -0.033 0.000 1.227 334 L HN 0.567 nan 8.230 nan 0.000 0.417 335 T N 1.319 115.934 114.554 0.102 0.000 2.739 335 T HA 0.621 4.971 4.350 0.000 0.000 0.303 335 T C -1.114 173.665 174.700 0.132 0.000 1.389 335 T CA -0.278 61.908 62.100 0.143 0.000 1.001 335 T CB 1.664 70.646 68.868 0.190 0.000 1.436 335 T HN 0.623 nan 8.240 nan 0.000 0.500 336 A N 1.954 124.829 122.820 0.091 0.000 2.520 336 A HA 0.634 4.954 4.320 0.000 0.000 0.245 336 A C 0.478 177.923 177.584 -0.232 0.000 1.072 336 A CA 0.693 52.650 52.037 -0.133 0.000 0.761 336 A CB -0.761 18.241 19.000 0.004 0.000 1.004 336 A HN 1.608 nan 8.150 nan 0.000 0.499 337 S N 1.519 116.853 115.700 -0.609 0.000 2.656 337 S HA 0.521 4.991 4.470 0.000 0.000 0.265 337 S C -0.876 173.359 174.600 -0.608 0.000 1.132 337 S CA -0.882 57.071 58.200 -0.412 0.000 0.819 337 S CB -0.022 63.201 63.200 0.038 0.000 1.119 337 S HN 0.569 nan 8.310 nan 0.000 0.476 338 Y N 1.296 121.602 120.300 0.011 0.000 2.788 338 Y HA 0.541 5.091 4.550 0.000 0.000 0.341 338 Y C 1.248 177.322 175.900 0.289 0.000 1.258 338 Y CA 0.729 58.968 58.100 0.232 0.000 1.503 338 Y CB 0.400 39.097 38.460 0.395 0.000 1.325 338 Y HN 0.838 nan 8.280 nan 0.000 0.614 339 S N -0.055 115.838 115.700 0.322 0.000 2.618 339 S HA 0.427 4.897 4.470 0.000 0.000 0.277 339 S C 0.517 174.626 174.600 -0.817 0.000 1.138 339 S CA -0.736 57.397 58.200 -0.113 0.000 0.844 339 S CB 1.164 64.403 63.200 0.064 0.000 1.127 339 S HN 0.381 nan 8.310 nan 0.000 0.474 340 V N 2.020 121.150 119.914 -1.307 0.000 2.380 340 V HA -0.144 3.976 4.120 0.000 0.000 0.251 340 V C 1.133 176.816 176.094 -0.686 0.000 1.063 340 V CA 2.122 63.523 62.300 -1.498 0.000 1.055 340 V CB -0.384 30.884 31.823 -0.926 0.000 0.657 340 V HN 0.769 nan 8.190 nan 0.000 0.455 341 D N -0.941 119.236 120.400 -0.372 0.000 2.325 341 D HA 0.365 5.005 4.640 0.000 0.000 0.225 341 D C 1.128 177.388 176.300 -0.066 0.000 1.096 341 D CA 1.105 55.002 54.000 -0.172 0.000 0.844 341 D CB 0.929 41.667 40.800 -0.104 0.000 0.925 341 D HN 0.524 nan 8.370 nan 0.000 0.513 342 G N 0.267 109.043 108.800 -0.039 0.000 1.695 342 G HA2 -0.129 3.831 3.960 0.000 0.000 0.089 342 G HA3 -0.129 3.831 3.960 0.000 0.000 0.089 342 G C -1.317 173.774 174.900 0.319 0.000 1.061 342 G CA -0.676 44.506 45.100 0.136 0.000 1.207 342 G HN 0.193 nan 8.290 nan 0.000 0.389 343 Y N 1.663 122.053 120.300 0.150 0.000 2.470 343 Y HA 0.740 5.290 4.550 0.000 0.000 0.341 343 Y C -0.445 175.456 175.900 0.001 0.000 1.021 343 Y CA 0.032 58.219 58.100 0.145 0.000 1.025 343 Y CB 1.961 40.514 38.460 0.155 0.000 1.266 343 Y HN 1.380 nan 8.280 nan 0.000 0.448 344 A N 3.139 125.662 122.820 -0.495 0.000 2.549 344 A HA 0.786 5.106 4.320 0.000 0.000 0.297 344 A C -1.449 175.702 177.584 -0.722 0.000 1.061 344 A CA -0.421 51.325 52.037 -0.486 0.000 0.690 344 A CB 0.998 19.712 19.000 -0.476 0.000 1.287 344 A HN 1.303 nan 8.150 nan 0.000 0.402 345 A N 2.040 124.661 122.820 -0.331 0.000 3.056 345 A HA 0.516 4.836 4.320 0.000 0.000 0.274 345 A C 0.002 177.457 177.584 -0.216 0.000 1.661 345 A CA -0.207 51.722 52.037 -0.179 0.000 1.363 345 A CB -1.258 17.767 19.000 0.041 0.000 1.139 345 A HN 0.851 nan 8.150 nan 0.000 0.598 346 H N 0.224 119.249 119.070 -0.075 0.000 2.871 346 H HA 0.450 5.006 4.556 0.000 0.000 0.355 346 H C 1.013 176.273 175.328 -0.112 0.000 1.092 346 H CA 1.352 57.345 56.048 -0.090 0.000 1.420 346 H CB 0.888 30.593 29.762 -0.095 0.000 1.400 346 H HN 0.718 nan 8.280 nan 0.000 0.604 347 G N 1.117 109.893 108.800 -0.039 0.000 2.559 347 G HA2 0.234 4.194 3.960 0.000 0.000 0.291 347 G HA3 0.234 4.194 3.960 0.000 0.000 0.291 347 G C -2.907 171.807 174.900 -0.310 0.000 1.424 347 G CA -1.442 43.559 45.100 -0.165 0.000 0.786 347 G HN 0.409 nan 8.290 nan 0.000 0.485 348 P HA 0.347 nan 4.420 nan 0.000 0.226 348 P C -0.900 175.956 177.300 -0.740 0.000 1.783 348 P CA -0.001 62.697 63.100 -0.670 0.000 0.980 348 P CB 0.134 31.670 31.700 -0.274 0.000 1.967 349 L N -0.505 120.260 121.223 -0.763 0.000 2.513 349 L HA 0.282 4.622 4.340 0.000 0.000 0.261 349 L C 1.216 177.950 176.870 -0.227 0.000 0.945 349 L CA -0.436 54.191 54.840 -0.355 0.000 0.848 349 L CB 1.753 43.708 42.059 -0.174 0.000 1.334 349 L HN -0.166 nan 8.230 nan 0.000 0.407 350 E N 2.393 122.621 120.200 0.047 0.000 2.097 350 E HA -0.251 4.099 4.350 0.000 0.000 0.196 350 E C 1.471 178.124 176.600 0.087 0.000 1.000 350 E CA 1.630 58.128 56.400 0.163 0.000 0.804 350 E CB 0.008 29.795 29.700 0.145 0.000 0.740 350 E HN 0.558 nan 8.360 nan 0.000 0.454 351 R N 0.778 121.300 120.500 0.037 0.000 2.133 351 R HA -0.182 4.158 4.340 0.000 0.000 0.247 351 R C 0.807 177.122 176.300 0.025 0.000 1.151 351 R CA 1.747 57.863 56.100 0.028 0.000 0.971 351 R CB 0.074 30.379 30.300 0.009 0.000 0.866 351 R HN 0.136 nan 8.270 nan 0.000 0.447 352 D N -0.388 120.007 120.400 -0.008 0.000 2.369 352 D HA 0.003 4.643 4.640 0.000 0.000 0.211 352 D C -0.548 175.782 176.300 0.050 0.000 1.077 352 D CA 0.142 54.138 54.000 -0.005 0.000 0.842 352 D CB 0.240 41.001 40.800 -0.066 0.000 0.947 352 D HN 0.137 nan 8.370 nan 0.000 0.509 353 D N 0.776 121.228 120.400 0.087 0.000 2.359 353 D HA 0.153 4.793 4.640 0.000 0.000 0.230 353 D C 0.654 177.073 176.300 0.199 0.000 1.118 353 D CA -0.316 53.791 54.000 0.179 0.000 0.844 353 D CB 0.649 41.660 40.800 0.351 0.000 1.059 353 D HN -0.158 nan 8.370 nan 0.000 0.493 354 R N 2.445 122.972 120.500 0.045 0.000 2.468 354 R HA 0.292 4.632 4.340 0.000 0.000 0.280 354 R C 1.098 177.111 176.300 -0.478 0.000 0.963 354 R CA 0.133 56.189 56.100 -0.072 0.000 1.083 354 R CB 0.735 31.040 30.300 0.008 0.000 1.200 354 R HN 0.608 nan 8.270 nan 0.000 0.541 355 G N 1.076 109.320 108.800 -0.928 0.000 2.143 355 G HA2 -0.247 3.713 3.960 0.000 0.000 0.249 355 G HA3 -0.247 3.713 3.960 0.000 0.000 0.249 355 G C 0.037 174.608 174.900 -0.548 0.000 0.981 355 G CA 0.031 44.258 45.100 -1.455 0.000 0.665 355 G HN 0.153 nan 8.290 nan 0.000 0.528 356 V N 2.358 121.984 119.914 -0.479 0.000 2.370 356 V HA 0.550 4.670 4.120 0.000 0.000 0.283 356 V C 0.527 176.314 176.094 -0.511 0.000 1.023 356 V CA -1.041 60.967 62.300 -0.486 0.000 0.857 356 V CB 1.657 33.100 31.823 -0.633 0.000 0.985 356 V HN 0.234 nan 8.190 nan 0.000 0.443 357 I N 3.702 123.917 120.570 -0.592 0.000 2.385 357 I HA 0.407 4.577 4.170 0.000 0.000 0.294 357 I C 0.309 176.120 176.117 -0.510 0.000 0.988 357 I CA 0.174 61.102 61.300 -0.621 0.000 1.265 357 I CB 1.825 39.338 38.000 -0.812 0.000 1.388 357 I HN 0.558 nan 8.210 nan 0.000 0.480 358 S N 8.150 123.703 115.700 -0.245 0.000 2.566 358 S HA 0.325 4.795 4.470 0.000 0.000 0.324 358 S C -1.788 172.787 174.600 -0.040 0.000 1.081 358 S CA -1.059 57.103 58.200 -0.063 0.000 1.105 358 S CB 1.750 64.967 63.200 0.027 0.000 0.981 358 S HN 0.406 nan 8.310 nan 0.000 0.464 359 P HA -0.140 nan 4.420 nan 0.000 0.217 359 P C 1.715 178.979 177.300 -0.059 0.000 1.148 359 P CA 1.087 64.145 63.100 -0.071 0.000 0.828 359 P CB 0.090 31.758 31.700 -0.055 0.000 0.783 360 T N -1.531 113.054 114.554 0.052 0.000 2.803 360 T HA -0.174 4.176 4.350 0.000 0.000 0.269 360 T C 1.622 176.360 174.700 0.064 0.000 1.052 360 T CA 1.452 63.606 62.100 0.091 0.000 1.136 360 T CB -0.693 68.269 68.868 0.157 0.000 0.864 360 T HN -0.002 nan 8.240 nan 0.000 0.467 361 A N 1.310 124.149 122.820 0.031 0.000 1.834 361 A HA 0.186 4.506 4.320 0.000 0.000 0.216 361 A C 2.748 180.328 177.584 -0.007 0.000 1.203 361 A CA 2.172 54.239 52.037 0.050 0.000 0.621 361 A CB -1.566 17.457 19.000 0.039 0.000 0.841 361 A HN 0.626 nan 8.150 nan 0.000 0.446 362 A N -1.201 121.469 122.820 -0.250 0.000 1.902 362 A HA -0.017 4.303 4.320 0.000 0.000 0.217 362 A C 2.062 179.491 177.584 -0.258 0.000 1.181 362 A CA 1.864 53.562 52.037 -0.565 0.000 0.623 362 A CB -0.593 17.620 19.000 -1.312 0.000 0.818 362 A HN 0.407 nan 8.150 nan 0.000 0.443 363 L N -0.004 121.102 121.223 -0.194 0.000 2.056 363 L HA -0.058 4.282 4.340 0.000 0.000 0.207 363 L C 2.538 179.397 176.870 -0.019 0.000 1.078 363 L CA 2.141 56.917 54.840 -0.107 0.000 0.749 363 L CB -0.766 41.248 42.059 -0.075 0.000 0.901 363 L HN 0.295 nan 8.230 nan 0.000 0.433 364 S N -1.788 113.932 115.700 0.033 0.000 2.607 364 S HA -0.019 4.451 4.470 0.000 0.000 0.224 364 S C 1.752 176.414 174.600 0.104 0.000 0.969 364 S CA 0.522 58.767 58.200 0.074 0.000 0.927 364 S CB -0.085 63.187 63.200 0.120 0.000 0.772 364 S HN 0.277 nan 8.310 nan 0.000 0.533 365 S N 1.058 116.833 115.700 0.125 0.000 2.597 365 S HA 0.320 4.790 4.470 0.000 0.000 0.224 365 S C 1.341 176.001 174.600 0.100 0.000 0.955 365 S CA -0.356 57.978 58.200 0.222 0.000 0.933 365 S CB -0.214 63.205 63.200 0.366 0.000 0.788 365 S HN 0.527 nan 8.310 nan 0.000 0.488 366 I N 1.990 122.550 120.570 -0.016 0.000 2.315 366 I HA -0.207 3.963 4.170 0.000 0.000 0.251 366 I C 2.086 178.095 176.117 -0.179 0.000 1.125 366 I CA 1.347 62.562 61.300 -0.140 0.000 1.392 366 I CB 0.023 37.893 38.000 -0.217 0.000 1.065 366 I HN 0.309 nan 8.210 nan 0.000 0.424 367 V N -1.476 118.374 119.914 -0.107 0.000 2.626 367 V HA -0.251 3.869 4.120 0.000 0.000 0.252 367 V C 2.090 178.237 176.094 0.088 0.000 1.067 367 V CA 1.427 63.752 62.300 0.042 0.000 1.081 367 V CB -1.418 30.461 31.823 0.094 0.000 0.686 367 V HN 0.403 nan 8.190 nan 0.000 0.468 368 Y N 2.216 122.591 120.300 0.124 0.000 2.343 368 Y HA 0.233 4.783 4.550 0.000 0.000 0.294 368 Y C 2.021 177.965 175.900 0.074 0.000 1.122 368 Y CA 0.909 58.968 58.100 -0.068 0.000 1.173 368 Y CB -0.531 37.778 38.460 -0.253 0.000 1.077 368 Y HN 0.467 nan 8.280 nan 0.000 0.542 369 T N -2.282 112.409 114.554 0.228 0.000 3.514 369 T HA 0.281 4.631 4.350 0.000 0.000 0.259 369 T C -2.290 172.475 174.700 0.108 0.000 1.466 369 T CA -1.900 60.309 62.100 0.182 0.000 1.562 369 T CB 0.930 69.932 68.868 0.223 0.000 0.924 369 T HN -0.097 nan 8.240 nan 0.000 0.678 370 P HA -0.122 nan 4.420 nan 0.000 0.215 370 P C 1.066 178.338 177.300 -0.048 0.000 1.157 370 P CA 1.268 64.259 63.100 -0.181 0.000 0.874 370 P CB 0.234 31.753 31.700 -0.302 0.000 0.790 371 D N -0.300 120.129 120.400 0.049 0.000 2.104 371 D HA -0.173 4.467 4.640 0.000 0.000 0.194 371 D C 2.135 178.504 176.300 0.115 0.000 0.994 371 D CA 1.323 55.372 54.000 0.082 0.000 0.830 371 D CB -0.516 40.337 40.800 0.089 0.000 0.959 371 D HN 0.211 nan 8.370 nan 0.000 0.452 372 Q N 0.317 120.215 119.800 0.164 0.000 2.079 372 Q HA 0.007 4.347 4.340 0.000 0.000 0.200 372 Q C 2.355 178.539 176.000 0.307 0.000 0.974 372 Q CA 0.932 56.912 55.803 0.295 0.000 0.840 372 Q CB -0.274 28.677 28.738 0.354 0.000 0.898 372 Q HN 0.052 nan 8.270 nan 0.000 0.430 373 S N 0.318 116.136 115.700 0.197 0.000 2.383 373 S HA -0.059 4.411 4.470 0.000 0.000 0.227 373 S C 1.811 176.378 174.600 -0.055 0.000 1.026 373 S CA 0.834 59.029 58.200 -0.007 0.000 0.981 373 S CB -0.234 62.951 63.200 -0.025 0.000 0.818 373 S HN 0.247 nan 8.310 nan 0.000 0.472 374 L N 1.147 122.370 121.223 -0.001 0.000 2.141 374 L HA -0.158 4.182 4.340 0.000 0.000 0.209 374 L C 2.650 179.622 176.870 0.170 0.000 1.094 374 L CA 1.087 55.957 54.840 0.050 0.000 0.763 374 L CB -0.445 41.665 42.059 0.084 0.000 0.908 374 L HN 0.332 nan 8.230 nan 0.000 0.437 375 Q N -0.824 119.067 119.800 0.152 0.000 2.050 375 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 375 Q C 1.012 177.089 176.000 0.129 0.000 0.980 375 Q CA 0.870 56.770 55.803 0.162 0.000 0.840 375 Q CB -0.185 28.639 28.738 0.143 0.000 0.898 375 Q HN 0.254 nan 8.270 nan 0.000 0.424 379 H N 2.305 121.471 119.070 0.161 0.000 2.353 379 H HA 0.064 4.620 4.556 0.000 0.000 0.300 379 H C 2.206 177.593 175.328 0.098 0.000 1.090 379 H CA 1.935 58.053 56.048 0.117 0.000 1.327 379 H CB -0.035 29.780 29.762 0.089 0.000 1.383 379 H HN 0.145 nan 8.280 nan 0.000 0.508 380 L N -0.881 120.383 121.223 0.068 0.000 2.093 380 L HA -0.181 4.159 4.340 0.000 0.000 0.208 380 L C 2.193 179.176 176.870 0.188 0.000 1.085 380 L CA 1.442 56.299 54.840 0.028 0.000 0.755 380 L CB -0.628 41.350 42.059 -0.135 0.000 0.904 380 L HN 0.349 nan 8.230 nan 0.000 0.435 381 Y N 1.235 121.601 120.300 0.111 0.000 2.181 381 Y HA -0.135 4.415 4.550 0.000 0.000 0.288 381 Y C 1.583 177.430 175.900 -0.088 0.000 1.146 381 Y CA 0.795 58.852 58.100 -0.071 0.000 1.164 381 Y CB -0.045 38.259 38.460 -0.259 0.000 0.982 381 Y HN 0.176 nan 8.280 nan 0.000 0.515 385 D N 0.224 120.555 120.400 -0.116 0.000 2.203 385 D HA -0.151 4.489 4.640 0.000 0.000 0.199 385 D C 2.384 178.674 176.300 -0.017 0.000 0.997 385 D CA 1.675 55.631 54.000 -0.074 0.000 0.863 385 D CB 0.054 40.806 40.800 -0.079 0.000 0.928 385 D HN 0.621 nan 8.370 nan 0.000 0.458 386 K N -0.087 120.247 120.400 -0.111 0.000 2.283 386 K HA -0.036 4.284 4.320 0.000 0.000 0.202 386 K C 1.595 178.216 176.600 0.035 0.000 1.048 386 K CA 0.897 57.090 56.287 -0.156 0.000 0.948 386 K CB 0.174 32.370 32.500 -0.508 0.000 0.742 386 K HN 0.061 nan 8.250 nan 0.000 0.458 387 V N -0.283 119.662 119.914 0.052 0.000 3.219 387 V HA 0.151 4.271 4.120 0.000 0.000 0.240 387 V C -0.297 175.917 176.094 0.200 0.000 1.222 387 V CA -0.079 62.325 62.300 0.174 0.000 1.181 387 V CB 0.252 32.033 31.823 -0.070 0.000 0.941 387 V HN 0.258 nan 8.190 nan 0.000 0.471 388 F N 1.873 121.728 119.950 -0.158 0.000 2.293 388 F HA 0.750 5.277 4.527 0.000 0.000 0.370 388 F C 0.584 176.092 175.800 -0.486 0.000 1.090 388 F CA -0.938 56.808 58.000 -0.424 0.000 1.133 388 F CB 0.365 39.074 39.000 -0.486 0.000 1.360 388 F HN 0.053 nan 8.300 nan 0.000 0.489 389 G N 5.214 113.316 108.800 -1.162 0.000 2.568 389 G HA2 0.360 4.320 3.960 0.000 0.000 0.293 389 G HA3 0.360 4.320 3.960 0.000 0.000 0.293 389 G C -2.057 172.403 174.900 -0.732 0.000 1.347 389 G CA -1.389 43.167 45.100 -0.907 0.000 1.039 389 G HN 0.360 nan 8.290 nan 0.000 0.523 390 P HA -0.040 nan 4.420 nan 0.000 0.218 390 P C 0.076 176.978 177.300 -0.663 0.000 1.149 390 P CA 1.122 63.871 63.100 -0.584 0.000 0.817 390 P CB 0.058 31.351 31.700 -0.679 0.000 0.785 391 Y N -1.011 119.157 120.300 -0.220 0.000 2.756 391 Y HA 0.539 5.089 4.550 0.000 0.000 0.300 391 Y C 1.550 177.225 175.900 -0.375 0.000 1.113 391 Y CA -0.055 57.831 58.100 -0.357 0.000 1.291 391 Y CB -0.135 37.995 38.460 -0.549 0.000 1.175 391 Y HN -0.023 nan 8.280 nan 0.000 0.534 392 G N -0.416 108.157 108.800 -0.380 0.000 2.500 392 G HA2 -0.189 3.771 3.960 0.000 0.000 0.209 392 G HA3 -0.189 3.771 3.960 0.000 0.000 0.209 392 G C -0.810 173.863 174.900 -0.378 0.000 1.283 392 G CA -1.301 43.560 45.100 -0.399 0.000 0.960 392 G HN -0.034 nan 8.290 nan 0.000 0.528 393 F N 0.835 120.872 119.950 0.146 0.000 2.529 393 F HA 0.543 5.070 4.527 0.000 0.000 0.365 393 F C 1.112 176.986 175.800 0.123 0.000 1.102 393 F CA 0.087 58.177 58.000 0.150 0.000 1.271 393 F CB 0.219 39.378 39.000 0.265 0.000 1.120 393 F HN 0.411 nan 8.300 nan 0.000 0.579 394 Y N 1.118 121.547 120.300 0.215 0.000 2.296 394 Y HA -0.006 4.544 4.550 0.000 0.000 0.343 394 Y C 1.556 177.519 175.900 0.105 0.000 1.292 394 Y CA -0.409 57.632 58.100 -0.098 0.000 1.490 394 Y CB 0.160 38.498 38.460 -0.203 0.000 1.359 394 Y HN 0.600 nan 8.280 nan 0.000 0.599 395 D N -0.019 120.528 120.400 0.245 0.000 2.117 395 D HA 0.083 4.723 4.640 0.000 0.000 0.197 395 D C -0.294 176.149 176.300 0.238 0.000 0.987 395 D CA 1.589 55.747 54.000 0.262 0.000 0.829 395 D CB 0.199 41.199 40.800 0.333 0.000 0.961 395 D HN 0.589 nan 8.370 nan 0.000 0.460 396 A N -1.703 121.239 122.820 0.203 0.000 2.597 396 A HA 0.546 4.866 4.320 0.000 0.000 0.292 396 A C -1.614 176.037 177.584 0.112 0.000 1.057 396 A CA -0.766 51.370 52.037 0.164 0.000 0.674 396 A CB 0.698 19.869 19.000 0.284 0.000 1.278 396 A HN 0.236 nan 8.150 nan 0.000 0.416 397 F N -1.022 118.924 119.950 -0.006 0.000 2.662 397 F HA 0.871 5.398 4.527 0.000 0.000 0.312 397 F C -0.354 175.472 175.800 0.044 0.000 1.113 397 F CA -0.819 57.102 58.000 -0.133 0.000 0.951 397 F CB 1.654 40.527 39.000 -0.212 0.000 1.344 397 F HN 0.702 nan 8.300 nan 0.000 0.462 398 S N 0.634 116.418 115.700 0.139 0.000 2.640 398 S HA 0.327 4.797 4.470 0.000 0.000 0.320 398 S C 0.215 174.802 174.600 -0.022 0.000 1.097 398 S CA -0.496 57.716 58.200 0.020 0.000 1.092 398 S CB 0.799 64.013 63.200 0.022 0.000 0.988 398 S HN 0.810 nan 8.310 nan 0.000 0.470 399 E N 2.489 122.780 120.200 0.152 0.000 2.106 399 E HA -0.106 4.244 4.350 0.000 0.000 0.192 399 E C 1.446 178.138 176.600 0.153 0.000 0.984 399 E CA 1.556 58.088 56.400 0.221 0.000 0.806 399 E CB -0.105 29.807 29.700 0.353 0.000 0.750 399 E HN 0.730 nan 8.360 nan 0.000 0.458 400 T N 1.062 115.680 114.554 0.108 0.000 2.652 400 T HA -0.160 4.191 4.350 0.000 0.000 0.267 400 T C 1.873 176.624 174.700 0.084 0.000 1.039 400 T CA 1.459 63.622 62.100 0.106 0.000 1.153 400 T CB -0.148 68.804 68.868 0.139 0.000 0.863 400 T HN 0.225 nan 8.240 nan 0.000 0.428 401 A N 0.589 123.439 122.820 0.051 0.000 2.278 401 A HA 0.280 4.600 4.320 0.000 0.000 0.212 401 A C 0.762 178.409 177.584 0.104 0.000 1.213 401 A CA 0.354 52.424 52.037 0.055 0.000 0.840 401 A CB -0.427 18.571 19.000 -0.004 0.000 0.866 401 A HN 0.433 nan 8.150 nan 0.000 0.489 402 D N -2.463 118.004 120.400 0.113 0.000 2.686 402 D HA -0.190 4.450 4.640 0.000 0.000 0.235 402 D C -0.648 175.747 176.300 0.157 0.000 1.160 402 D CA 1.086 55.198 54.000 0.186 0.000 0.645 402 D CB -1.531 39.392 40.800 0.204 0.000 1.039 402 D HN 0.617 nan 8.370 nan 0.000 0.423 403 W N 1.921 123.042 121.300 -0.297 0.000 2.362 403 W HA 0.540 5.200 4.660 0.000 0.000 0.316 403 W C -1.318 174.945 176.519 -0.426 0.000 1.024 403 W CA -0.839 56.366 57.345 -0.234 0.000 1.270 403 W CB 0.556 29.909 29.460 -0.177 0.000 1.273 403 W HN 0.056 nan 8.180 nan 0.000 0.424 404 Y N 7.663 127.709 120.300 -0.423 0.000 2.592 404 Y HA 0.289 4.839 4.550 0.000 0.000 0.354 404 Y C -1.871 173.626 175.900 -0.672 0.000 1.063 404 Y CA -2.279 55.552 58.100 -0.449 0.000 1.205 404 Y CB 0.458 38.782 38.460 -0.226 0.000 1.106 404 Y HN 0.204 nan 8.280 nan 0.000 0.649 405 P HA 0.117 nan 4.420 nan 0.000 0.271 405 P C -0.588 176.186 177.300 -0.876 0.000 1.216 405 P CA -0.400 62.207 63.100 -0.821 0.000 0.771 405 P CB 1.321 32.468 31.700 -0.921 0.000 0.864 406 K N 3.951 123.796 120.400 -0.925 0.000 2.518 406 K HA 0.235 4.555 4.320 0.000 0.000 0.244 406 K C 0.405 176.493 176.600 -0.853 0.000 1.232 406 K CA -0.091 55.311 56.287 -1.475 0.000 1.189 406 K CB 0.171 32.142 32.500 -0.882 0.000 1.737 406 K HN 0.360 nan 8.250 nan 0.000 0.333 407 R N 0.747 120.826 120.500 -0.700 0.000 2.771 407 R HA 0.442 4.782 4.340 0.000 0.000 0.274 407 R C -1.244 175.030 176.300 -0.042 0.000 0.987 407 R CA -0.869 55.100 56.100 -0.218 0.000 0.908 407 R CB 1.482 31.579 30.300 -0.338 0.000 1.213 407 R HN 0.104 nan 8.270 nan 0.000 0.468 408 Y N 0.810 121.398 120.300 0.481 0.000 2.545 408 Y HA 0.569 5.119 4.550 0.000 0.000 0.348 408 Y C -0.436 175.657 175.900 0.321 0.000 1.002 408 Y CA -0.898 57.398 58.100 0.326 0.000 1.039 408 Y CB 1.963 40.528 38.460 0.174 0.000 1.271 408 Y HN 0.187 nan 8.280 nan 0.000 0.467 409 L N 1.475 122.871 121.223 0.288 0.000 2.385 409 L HA 0.543 4.883 4.340 0.000 0.000 0.273 409 L C 0.818 177.736 176.870 0.079 0.000 0.990 409 L CA -0.898 54.070 54.840 0.213 0.000 0.821 409 L CB 2.171 44.322 42.059 0.153 0.000 1.279 409 L HN 0.909 nan 8.230 nan 0.000 0.412 410 A N 3.817 126.762 122.820 0.208 0.000 1.917 410 A HA -0.196 4.124 4.320 0.000 0.000 0.219 410 A C 1.819 179.637 177.584 0.390 0.000 1.182 410 A CA 2.235 54.479 52.037 0.344 0.000 0.633 410 A CB -0.678 18.607 19.000 0.476 0.000 0.819 410 A HN 0.827 nan 8.150 nan 0.000 0.448 411 I N -4.042 116.709 120.570 0.301 0.000 2.928 411 I HA -0.036 4.134 4.170 0.000 0.000 0.266 411 I C 0.984 177.307 176.117 0.343 0.000 1.234 411 I CA 1.516 63.024 61.300 0.347 0.000 1.483 411 I CB -0.284 37.867 38.000 0.252 0.000 1.097 411 I HN 0.009 nan 8.210 nan 0.000 0.455 412 D N 0.831 121.391 120.400 0.268 0.000 2.262 412 D HA -0.069 4.571 4.640 0.000 0.000 0.212 412 D C 2.267 178.696 176.300 0.214 0.000 0.964 412 D CA 0.698 54.839 54.000 0.235 0.000 0.875 412 D CB -0.128 40.792 40.800 0.199 0.000 0.996 412 D HN 0.343 nan 8.370 nan 0.000 0.497 413 Q N 0.735 120.638 119.800 0.173 0.000 2.084 413 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 413 Q C 2.249 178.469 176.000 0.367 0.000 0.978 413 Q CA 1.341 57.243 55.803 0.166 0.000 0.844 413 Q CB -0.741 27.857 28.738 -0.234 0.000 0.898 413 Q HN 0.303 nan 8.270 nan 0.000 0.426 414 G N 1.965 111.072 108.800 0.511 0.000 2.514 414 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 414 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 414 G C -1.028 173.909 174.900 0.062 0.000 1.198 414 G CA 0.786 46.089 45.100 0.339 0.000 0.780 414 G HN 0.362 nan 8.290 nan 0.000 0.565 415 P HA -0.015 nan 4.420 nan 0.000 0.219 415 P C 1.813 179.124 177.300 0.018 0.000 1.146 415 P CA 0.643 63.671 63.100 -0.120 0.000 0.808 415 P CB -0.042 31.604 31.700 -0.091 0.000 0.779 416 I N -0.439 120.193 120.570 0.104 0.000 2.142 416 I HA -0.245 3.925 4.170 0.000 0.000 0.240 416 I C 2.386 178.577 176.117 0.123 0.000 1.078 416 I CA 1.594 62.973 61.300 0.132 0.000 1.343 416 I CB -0.932 37.193 38.000 0.208 0.000 1.046 416 I HN -0.076 nan 8.210 nan 0.000 0.405 417 A N 0.475 123.391 122.820 0.160 0.000 1.902 417 A HA -0.051 4.269 4.320 0.000 0.000 0.217 417 A C 1.568 179.180 177.584 0.047 0.000 1.181 417 A CA 1.033 53.163 52.037 0.155 0.000 0.623 417 A CB -0.826 18.322 19.000 0.246 0.000 0.818 417 A HN 0.170 nan 8.150 nan 0.000 0.443 421 E N 2.062 122.226 120.200 -0.059 0.000 2.051 421 E HA -0.167 4.183 4.350 0.000 0.000 0.192 421 E C 1.660 178.135 176.600 -0.209 0.000 0.991 421 E CA 2.126 58.453 56.400 -0.122 0.000 0.799 421 E CB -0.015 29.595 29.700 -0.150 0.000 0.748 421 E HN 0.342 nan 8.360 nan 0.000 0.449 422 N N -0.512 117.968 118.700 -0.367 0.000 2.104 422 N HA -0.202 4.538 4.740 0.000 0.000 0.190 422 N C 1.677 176.943 175.510 -0.406 0.000 1.024 422 N CA 1.355 53.983 53.050 -0.704 0.000 0.853 422 N CB -0.634 36.962 38.487 -1.486 0.000 1.008 422 N HN 0.291 nan 8.380 nan 0.000 0.424 423 Y N 1.943 122.075 120.300 -0.280 0.000 2.181 423 Y HA -0.120 4.430 4.550 0.000 0.000 0.288 423 Y C 2.299 178.177 175.900 -0.037 0.000 1.146 423 Y CA 1.635 59.691 58.100 -0.073 0.000 1.164 423 Y CB -0.114 38.328 38.460 -0.029 0.000 0.982 423 Y HN -0.027 nan 8.280 nan 0.000 0.515 424 R N -1.301 119.104 120.500 -0.157 0.000 2.075 424 R HA -0.039 4.301 4.340 0.000 0.000 0.226 424 R C 1.715 177.908 176.300 -0.178 0.000 1.114 424 R CA 1.934 57.908 56.100 -0.210 0.000 0.972 424 R CB -0.258 29.999 30.300 -0.071 0.000 0.869 424 R HN 0.512 nan 8.270 nan 0.000 0.437 425 T N -5.610 108.863 114.554 -0.135 0.000 3.080 425 T HA 0.214 4.564 4.350 0.000 0.000 0.280 425 T C 1.158 175.830 174.700 -0.047 0.000 0.926 425 T CA 0.321 62.368 62.100 -0.087 0.000 0.883 425 T CB 1.238 70.059 68.868 -0.077 0.000 1.194 425 T HN 0.313 nan 8.240 nan 0.000 0.541 426 G N 1.831 110.582 108.800 -0.082 0.000 2.168 426 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 426 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 426 G C 0.696 175.589 174.900 -0.012 0.000 0.997 426 G CA 0.619 45.716 45.100 -0.004 0.000 0.708 426 G HN 0.653 nan 8.290 nan 0.000 0.520 427 L N -0.185 120.985 121.223 -0.088 0.000 1.978 427 L HA -0.112 4.228 4.340 0.000 0.000 0.218 427 L C 2.682 179.536 176.870 -0.025 0.000 1.075 427 L CA 2.659 57.467 54.840 -0.054 0.000 0.767 427 L CB -0.398 41.592 42.059 -0.116 0.000 0.890 427 L HN 0.270 nan 8.230 nan 0.000 0.434 428 L N -1.832 119.322 121.223 -0.116 0.000 2.093 428 L HA -0.183 4.157 4.340 0.000 0.000 0.208 428 L C 2.499 179.446 176.870 0.130 0.000 1.085 428 L CA 1.411 56.214 54.840 -0.060 0.000 0.755 428 L CB -2.054 39.906 42.059 -0.166 0.000 0.904 428 L HN 0.472 nan 8.230 nan 0.000 0.435 429 W N 1.219 122.558 121.300 0.066 0.000 2.355 429 W HA -0.156 4.504 4.660 0.000 0.000 0.309 429 W C 2.590 179.183 176.519 0.123 0.000 1.206 429 W CA 0.701 58.111 57.345 0.108 0.000 1.284 429 W CB -1.031 28.487 29.460 0.096 0.000 1.145 429 W HN 0.218 nan 8.180 nan 0.000 0.502 430 K N -0.018 120.573 120.400 0.317 0.000 2.063 430 K HA -0.166 4.154 4.320 0.000 0.000 0.208 430 K C 2.107 178.815 176.600 0.181 0.000 1.048 430 K CA 1.501 57.913 56.287 0.207 0.000 0.928 430 K CB -0.744 31.847 32.500 0.152 0.000 0.713 430 K HN 0.116 nan 8.250 nan 0.000 0.442 431 L N -0.127 121.207 121.223 0.185 0.000 1.994 431 L HA -0.102 4.238 4.340 0.000 0.000 0.208 431 L C 1.603 178.596 176.870 0.205 0.000 1.071 431 L CA 0.551 55.498 54.840 0.179 0.000 0.745 431 L CB -0.362 41.791 42.059 0.157 0.000 0.892 431 L HN 0.104 nan 8.230 nan 0.000 0.431 435 H N 4.830 123.803 119.070 -0.161 0.000 2.929 435 H HA 0.279 4.835 4.556 0.000 0.000 0.317 435 H C -1.707 173.520 175.328 -0.168 0.000 1.031 435 H CA -0.197 55.734 56.048 -0.196 0.000 1.466 435 H CB 1.657 31.186 29.762 -0.389 0.000 1.482 435 H HN 0.188 nan 8.280 nan 0.000 0.561 436 P HA -0.126 nan 4.420 nan 0.000 0.218 436 P C 0.848 178.176 177.300 0.045 0.000 1.149 436 P CA 0.882 63.944 63.100 -0.064 0.000 0.817 436 P CB 0.590 32.234 31.700 -0.093 0.000 0.785 437 D N -0.240 120.291 120.400 0.218 0.000 2.097 437 D HA -0.089 4.551 4.640 0.000 0.000 0.197 437 D C 2.171 178.508 176.300 0.061 0.000 0.984 437 D CA 0.891 55.025 54.000 0.224 0.000 0.826 437 D CB -0.818 40.263 40.800 0.469 0.000 0.973 437 D HN -0.031 nan 8.370 nan 0.000 0.460 438 V N 1.533 121.400 119.914 -0.079 0.000 2.324 438 V HA -0.249 3.871 4.120 0.000 0.000 0.250 438 V C 2.575 178.572 176.094 -0.162 0.000 1.060 438 V CA 1.513 63.641 62.300 -0.287 0.000 1.042 438 V CB -0.412 30.994 31.823 -0.694 0.000 0.650 438 V HN 0.180 nan 8.190 nan 0.000 0.450 439 Q N -0.186 119.558 119.800 -0.094 0.000 2.084 439 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 439 Q C 2.235 178.219 176.000 -0.026 0.000 0.978 439 Q CA 1.453 57.225 55.803 -0.051 0.000 0.844 439 Q CB -0.608 28.113 28.738 -0.029 0.000 0.898 439 Q HN 0.643 nan 8.270 nan 0.000 0.426 440 N N 0.144 118.837 118.700 -0.012 0.000 2.084 440 N HA -0.119 4.621 4.740 0.000 0.000 0.190 440 N C 1.825 177.329 175.510 -0.011 0.000 1.030 440 N CA 1.493 54.544 53.050 0.002 0.000 0.849 440 N CB -0.654 37.843 38.487 0.017 0.000 1.012 440 N HN 0.363 nan 8.380 nan 0.000 0.423 441 G N 1.246 110.022 108.800 -0.040 0.000 2.422 441 G HA2 -0.162 3.799 3.960 0.000 0.000 0.218 441 G HA3 -0.162 3.799 3.960 0.000 0.000 0.218 441 G C 1.730 176.584 174.900 -0.077 0.000 1.146 441 G CA 0.379 45.434 45.100 -0.075 0.000 0.769 441 G HN 0.230 nan 8.290 nan 0.000 0.547 442 L N -0.244 120.927 121.223 -0.087 0.000 2.056 442 L HA -0.039 4.301 4.340 0.000 0.000 0.207 442 L C 2.968 179.902 176.870 0.106 0.000 1.078 442 L CA 1.280 56.092 54.840 -0.047 0.000 0.749 442 L CB -0.295 41.709 42.059 -0.092 0.000 0.901 442 L HN 0.160 nan 8.230 nan 0.000 0.433 443 K N 0.263 120.701 120.400 0.064 0.000 2.009 443 K HA -0.260 4.060 4.320 0.000 0.000 0.210 443 K C 2.164 178.818 176.600 0.090 0.000 1.049 443 K CA 1.698 58.032 56.287 0.079 0.000 0.929 443 K CB -0.150 32.379 32.500 0.049 0.000 0.714 443 K HN 0.105 nan 8.250 nan 0.000 0.440 444 K N 1.018 121.458 120.400 0.066 0.000 2.103 444 K HA -0.120 4.200 4.320 0.000 0.000 0.207 444 K C 1.655 178.323 176.600 0.115 0.000 1.048 444 K CA 1.187 57.519 56.287 0.074 0.000 0.930 444 K CB 0.044 32.569 32.500 0.042 0.000 0.716 444 K HN 0.093 nan 8.250 nan 0.000 0.444 445 L N -0.689 120.593 121.223 0.098 0.000 2.558 445 L HA 0.147 4.487 4.340 0.000 0.000 0.225 445 L C 1.050 178.023 176.870 0.170 0.000 1.128 445 L CA 0.535 55.422 54.840 0.078 0.000 0.868 445 L CB 0.165 42.137 42.059 -0.145 0.000 1.006 445 L HN 0.629 nan 8.230 nan 0.000 0.454 446 G N -0.233 108.672 108.800 0.175 0.000 2.131 446 G HA2 -0.274 3.686 3.960 0.000 0.000 0.223 446 G HA3 -0.274 3.686 3.960 0.000 0.000 0.223 446 G C 0.065 174.989 174.900 0.039 0.000 0.990 446 G CA -0.527 44.640 45.100 0.111 0.000 0.671 446 G HN 0.134 nan 8.290 nan 0.000 0.521 447 F N 0.911 120.898 119.950 0.063 0.000 2.459 447 F HA 0.522 5.049 4.527 0.000 0.000 0.346 447 F C 0.980 176.819 175.800 0.066 0.000 1.128 447 F CA 0.228 58.276 58.000 0.081 0.000 1.268 447 F CB 0.806 39.829 39.000 0.038 0.000 1.161 447 F HN 0.147 nan 8.300 nan 0.000 0.583 448 N N -0.184 118.674 118.700 0.262 0.000 2.284 448 N HA 0.644 5.384 4.740 0.000 0.000 0.289 448 N C -1.866 173.745 175.510 0.169 0.000 1.179 448 N CA -0.748 52.401 53.050 0.165 0.000 0.774 448 N CB 2.413 40.959 38.487 0.098 0.000 1.548 448 N HN 0.141 nan 8.380 nan 0.000 0.473 449 V N 0.688 120.669 119.914 0.112 0.000 2.378 449 V HA 0.790 4.910 4.120 0.000 0.000 0.288 449 V C -0.382 175.742 176.094 0.050 0.000 1.016 449 V CA -0.665 61.685 62.300 0.084 0.000 0.840 449 V CB 0.860 32.719 31.823 0.060 0.000 0.994 449 V HN 0.764 nan 8.190 nan 0.000 0.431 450 K N 4.513 124.936 120.400 0.039 0.000 2.621 450 K HA 0.619 4.939 4.320 0.000 0.000 0.233 450 K C -0.320 176.279 176.600 -0.002 0.000 0.972 450 K CA -0.734 55.563 56.287 0.017 0.000 0.988 450 K CB 0.958 33.467 32.500 0.016 0.000 1.187 450 K HN 0.718 nan 8.250 nan 0.000 0.471 451 K N 0.000 120.391 120.400 -0.014 0.000 2.780 451 K HA 0.000 4.320 4.320 0.000 0.000 0.191 451 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 451 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 451 K HN 0.000 nan 8.250 nan 0.000 0.543