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 1kre_1_B DATA FIRST_RESID 36 DATA SEQUENCE SNQAKADAVK EAFQHAWNGY MKYAFPHDEL TPVSNGHADS RNGWGASAVD DATA SEQUENCE ALSTAVIMGK ADVVNAILEH VADIDFSKTS DTVSLFETTI RYLAGMLSGY DATA SEQUENCE DLLQGPAKNL VDNQDLIDGL LDQSRNLADV LKFAFDTPSG VPYNNINITS DATA SEQUENCE HGNDGATTNG LAVTGTLVLE WTRLSDLTGD EEYAKLSQKA ESYLLKPQPS DATA SEQUENCE SSEPFPGLVG SSININDGQF ADSRVSWNGG DDSFYEYLIK MYVYDPKRFE DATA SEQUENCE TYKDRWVLAA ESTIKHLKSH PKSRPDLTFL SSYSNRNYDL SSQHLTcFDG DATA SEQUENCE GSFLLGGTVL DRQDFIDFGL ELVDGcEATY NSTLTKIGPD SWGWDPKKVP DATA SEQUENCE SDQKEFYEKA GFYISSGSYV LRPEVIESFY YAHRVTGKEI YRDWVWNAFV DATA SEQUENCE AINSTCRTDS GFAAVSDVNK ANGGSKYDNQ ESFLFAEVMK YSYLAHSEDA DATA SEQUENCE AWQVQKGGKN TFVYNTEAHP ISVAR 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 36 S HA 0.000 nan 4.470 nan 0.000 0.327 36 S C 0.000 174.510 174.600 -0.151 0.000 1.055 36 S CA 0.000 58.135 58.200 -0.109 0.000 1.107 36 S CB 0.000 63.133 63.200 -0.112 0.000 0.593 37 N N 1.937 120.577 118.700 -0.100 0.000 2.289 37 N HA -0.112 4.632 4.740 0.006 0.000 0.184 37 N C 1.667 177.130 175.510 -0.079 0.000 1.016 37 N CA 1.454 54.463 53.050 -0.067 0.000 0.872 37 N CB -0.285 38.215 38.487 0.022 0.000 0.973 37 N HN 0.462 nan 8.380 nan 0.000 0.433 38 Q N 1.358 121.123 119.800 -0.059 0.000 2.084 38 Q HA 0.017 4.361 4.340 0.006 0.000 0.202 38 Q C 1.826 177.803 176.000 -0.038 0.000 0.978 38 Q CA 1.829 57.612 55.803 -0.033 0.000 0.844 38 Q CB -0.412 28.316 28.738 -0.017 0.000 0.898 38 Q HN 0.316 nan 8.270 nan 0.000 0.426 39 A N 0.364 123.138 122.820 -0.077 0.000 1.930 39 A HA -0.140 4.184 4.320 0.006 0.000 0.217 39 A C 1.981 179.496 177.584 -0.114 0.000 1.175 39 A CA 1.544 53.539 52.037 -0.070 0.000 0.627 39 A CB -0.360 18.587 19.000 -0.089 0.000 0.815 39 A HN 0.406 nan 8.150 nan 0.000 0.443 40 K N -0.262 119.952 120.400 -0.309 0.000 2.062 40 K HA 0.046 4.370 4.320 0.006 0.000 0.205 40 K C 2.323 178.817 176.600 -0.177 0.000 1.051 40 K CA 0.933 56.896 56.287 -0.539 0.000 0.941 40 K CB -0.286 31.490 32.500 -1.206 0.000 0.719 40 K HN 0.409 nan 8.250 nan 0.000 0.440 41 A N 2.024 124.783 122.820 -0.101 0.000 1.883 41 A HA -0.224 4.099 4.320 0.006 0.000 0.217 41 A C 1.774 179.475 177.584 0.194 0.000 1.186 41 A CA 1.846 53.903 52.037 0.034 0.000 0.624 41 A CB -0.460 18.509 19.000 -0.052 0.000 0.822 41 A HN 0.198 nan 8.150 nan 0.000 0.444 42 D N -0.208 120.278 120.400 0.143 0.000 2.178 42 D HA -0.032 4.611 4.640 0.006 0.000 0.202 42 D C 2.216 178.634 176.300 0.198 0.000 0.974 42 D CA 1.201 55.304 54.000 0.171 0.000 0.841 42 D CB -0.142 40.731 40.800 0.122 0.000 0.953 42 D HN 0.437 nan 8.370 nan 0.000 0.478 43 A N 0.692 123.642 122.820 0.217 0.000 1.902 43 A HA -0.138 4.186 4.320 0.006 0.000 0.217 43 A C 2.518 180.309 177.584 0.345 0.000 1.181 43 A CA 1.098 53.336 52.037 0.335 0.000 0.623 43 A CB -0.652 18.674 19.000 0.543 0.000 0.818 43 A HN 0.142 nan 8.150 nan 0.000 0.443 44 V N 0.169 120.180 119.914 0.163 0.000 2.427 44 V HA -0.243 3.881 4.120 0.006 0.000 0.248 44 V C 2.315 178.540 176.094 0.218 0.000 1.051 44 V CA 2.206 64.507 62.300 0.001 0.000 1.048 44 V CB -0.712 31.003 31.823 -0.179 0.000 0.666 44 V HN 0.549 nan 8.190 nan 0.000 0.456 45 K N -0.044 120.475 120.400 0.199 0.000 2.147 45 K HA -0.181 4.142 4.320 0.006 0.000 0.205 45 K C 2.246 179.014 176.600 0.281 0.000 1.049 45 K CA 1.196 57.569 56.287 0.143 0.000 0.936 45 K CB -0.145 32.395 32.500 0.068 0.000 0.722 45 K HN 0.397 nan 8.250 nan 0.000 0.446 46 E N 1.347 121.725 120.200 0.297 0.000 2.072 46 E HA -0.131 4.223 4.350 0.006 0.000 0.190 46 E C 1.911 178.762 176.600 0.418 0.000 0.982 46 E CA 1.113 57.703 56.400 0.316 0.000 0.803 46 E CB 0.035 29.894 29.700 0.265 0.000 0.755 46 E HN 0.245 nan 8.360 nan 0.000 0.453 47 A N 0.671 123.793 122.820 0.504 0.000 1.902 47 A HA -0.172 4.152 4.320 0.006 0.000 0.217 47 A C 2.125 180.105 177.584 0.661 0.000 1.181 47 A CA 1.352 53.781 52.037 0.654 0.000 0.623 47 A CB -0.989 18.455 19.000 0.740 0.000 0.818 47 A HN 0.430 nan 8.150 nan 0.000 0.443 48 F N 0.341 120.522 119.950 0.384 0.000 2.102 48 F HA -0.195 4.335 4.527 0.005 0.000 0.298 48 F C 2.453 178.510 175.800 0.430 0.000 1.105 48 F CA 2.289 60.498 58.000 0.350 0.000 1.239 48 F CB -0.235 38.882 39.000 0.196 0.000 0.991 48 F HN 0.293 nan 8.300 nan 0.000 0.474 49 Q N -0.255 119.891 119.800 0.577 0.000 2.124 49 Q HA -0.255 4.088 4.340 0.006 0.000 0.202 49 Q C 2.114 178.339 176.000 0.374 0.000 0.977 49 Q CA 2.173 58.249 55.803 0.456 0.000 0.850 49 Q CB -0.651 28.306 28.738 0.366 0.000 0.901 49 Q HN 0.669 nan 8.270 nan 0.000 0.429 50 H N -0.569 118.670 119.070 0.281 0.000 2.290 50 H HA -0.073 4.487 4.556 0.006 0.000 0.298 50 H C 1.604 177.031 175.328 0.164 0.000 1.087 50 H CA 2.441 58.600 56.048 0.186 0.000 1.291 50 H CB -0.418 29.430 29.762 0.145 0.000 1.369 50 H HN 0.299 nan 8.280 nan 0.000 0.492 51 A N 0.855 123.742 122.820 0.112 0.000 1.898 51 A HA -0.168 4.155 4.320 0.006 0.000 0.216 51 A C 2.492 180.243 177.584 0.279 0.000 1.181 51 A CA 1.245 53.319 52.037 0.062 0.000 0.620 51 A CB -1.460 17.578 19.000 0.063 0.000 0.819 51 A HN 0.805 nan 8.150 nan 0.000 0.442 52 W N 1.351 122.763 121.300 0.186 0.000 2.363 52 W HA -0.169 4.495 4.660 0.006 0.000 0.296 52 W C 1.465 178.028 176.519 0.074 0.000 1.212 52 W CA 1.797 59.209 57.345 0.112 0.000 1.260 52 W CB -0.306 29.096 29.460 -0.096 0.000 1.131 52 W HN 0.397 nan 8.180 nan 0.000 0.530 53 N N 0.334 119.093 118.700 0.097 0.000 2.106 53 N HA -0.125 4.619 4.740 0.006 0.000 0.188 53 N C 1.989 177.429 175.510 -0.117 0.000 1.029 53 N CA 2.028 55.068 53.050 -0.018 0.000 0.848 53 N CB -1.283 37.240 38.487 0.060 0.000 1.007 53 N HN 0.228 nan 8.380 nan 0.000 0.423 54 G N 0.107 108.863 108.800 -0.075 0.000 2.418 54 G HA2 -0.288 3.675 3.960 0.006 0.000 0.217 54 G HA3 -0.288 3.675 3.960 0.006 0.000 0.217 54 G C 1.504 176.449 174.900 0.075 0.000 1.158 54 G CA 0.652 45.768 45.100 0.027 0.000 0.771 54 G HN 0.349 nan 8.290 nan 0.000 0.545 55 Y N 0.859 121.082 120.300 -0.128 0.000 2.145 55 Y HA -0.112 4.441 4.550 0.006 0.000 0.286 55 Y C 2.655 178.373 175.900 -0.302 0.000 1.145 55 Y CA 2.058 60.047 58.100 -0.185 0.000 1.148 55 Y CB -0.404 37.873 38.460 -0.304 0.000 0.981 55 Y HN 0.219 nan 8.280 nan 0.000 0.507 56 M N 0.916 120.036 119.600 -0.801 0.000 2.117 56 M HA -0.164 4.320 4.480 0.006 0.000 0.262 56 M C 2.270 178.300 176.300 -0.451 0.000 1.065 56 M CA 2.091 56.907 55.300 -0.807 0.000 1.114 56 M CB -0.572 31.607 32.600 -0.701 0.000 1.361 56 M HN 0.239 nan 8.290 nan 0.000 0.408 57 K N -1.544 118.623 120.400 -0.389 0.000 2.097 57 K HA -0.159 4.165 4.320 0.006 0.000 0.205 57 K C 1.014 177.295 176.600 -0.532 0.000 1.050 57 K CA 1.608 57.605 56.287 -0.483 0.000 0.938 57 K CB -0.036 32.066 32.500 -0.663 0.000 0.718 57 K HN 0.523 nan 8.250 nan 0.000 0.442 58 Y N -2.049 118.189 120.300 -0.103 0.000 2.467 58 Y HA 0.321 4.875 4.550 0.006 0.000 0.259 58 Y C 1.630 177.548 175.900 0.029 0.000 1.084 58 Y CA 0.095 58.176 58.100 -0.031 0.000 1.275 58 Y CB 0.841 39.286 38.460 -0.024 0.000 1.208 58 Y HN 0.097 nan 8.280 nan 0.000 0.511 59 A N -0.578 122.292 122.820 0.083 0.000 2.026 59 A HA 0.146 4.469 4.320 0.006 0.000 0.198 59 A C 0.165 177.711 177.584 -0.063 0.000 1.390 59 A CA -0.339 51.775 52.037 0.130 0.000 0.915 59 A CB -0.573 18.624 19.000 0.328 0.000 0.974 59 A HN 0.183 nan 8.150 nan 0.000 0.477 60 F N 2.947 122.453 119.950 -0.740 0.000 2.604 60 F HA 0.151 4.682 4.527 0.007 0.000 0.390 60 F C -1.339 174.269 175.800 -0.321 0.000 1.053 60 F CA -0.865 56.707 58.000 -0.713 0.000 1.256 60 F CB 0.856 39.340 39.000 -0.861 0.000 0.996 60 F HN 0.097 nan 8.300 nan 0.000 0.564 61 P HA 0.049 nan 4.420 nan 0.000 0.254 61 P C -0.365 176.651 177.300 -0.473 0.000 1.620 61 P CA 0.048 62.441 63.100 -1.178 0.000 1.050 61 P CB -0.127 30.819 31.700 -1.257 0.000 1.539 62 H N 0.824 119.762 119.070 -0.220 0.000 2.745 62 H HA 0.022 4.582 4.556 0.006 0.000 0.373 62 H C 1.119 176.505 175.328 0.097 0.000 1.226 62 H CA 0.287 56.283 56.048 -0.086 0.000 1.435 62 H CB 0.895 30.569 29.762 -0.146 0.000 1.461 62 H HN 0.011 nan 8.280 nan 0.000 0.616 63 D N 0.377 120.900 120.400 0.204 0.000 2.133 63 D HA -0.128 4.516 4.640 0.006 0.000 0.195 63 D C 0.848 177.220 176.300 0.120 0.000 0.997 63 D CA 1.626 55.719 54.000 0.156 0.000 0.840 63 D CB 0.441 41.308 40.800 0.112 0.000 0.947 63 D HN 0.638 nan 8.370 nan 0.000 0.452 64 E N -0.577 119.728 120.200 0.175 0.000 2.423 64 E HA 0.309 4.663 4.350 0.006 0.000 0.280 64 E C -1.196 175.543 176.600 0.231 0.000 1.030 64 E CA -0.914 55.561 56.400 0.124 0.000 0.812 64 E CB 1.526 31.238 29.700 0.020 0.000 1.313 64 E HN -0.017 nan 8.360 nan 0.000 0.456 65 L N 1.065 122.420 121.223 0.220 0.000 2.312 65 L HA 0.457 4.801 4.340 0.006 0.000 0.281 65 L C -0.200 176.715 176.870 0.076 0.000 1.070 65 L CA 0.108 55.076 54.840 0.213 0.000 0.805 65 L CB 1.419 43.635 42.059 0.261 0.000 1.174 65 L HN 0.668 nan 8.230 nan 0.000 0.434 66 T N 3.055 117.621 114.554 0.021 0.000 2.891 66 T HA 0.373 4.727 4.350 0.006 0.000 0.315 66 T C -1.696 172.964 174.700 -0.065 0.000 1.054 66 T CA -1.600 60.482 62.100 -0.031 0.000 0.958 66 T CB 0.665 69.492 68.868 -0.069 0.000 1.008 66 T HN 0.627 nan 8.240 nan 0.000 0.521 67 P HA -0.083 nan 4.420 nan 0.000 0.223 67 P C 1.203 178.448 177.300 -0.091 0.000 1.144 67 P CA 0.417 63.475 63.100 -0.070 0.000 0.783 67 P CB 0.220 31.897 31.700 -0.037 0.000 0.771 68 V N 0.575 120.442 119.914 -0.078 0.000 2.672 68 V HA -0.047 4.077 4.120 0.006 0.000 0.242 68 V C 2.561 178.586 176.094 -0.116 0.000 1.059 68 V CA 2.012 64.266 62.300 -0.077 0.000 1.081 68 V CB -0.823 30.975 31.823 -0.042 0.000 0.752 68 V HN 0.271 nan 8.190 nan 0.000 0.472 69 S N -1.033 114.587 115.700 -0.134 0.000 2.556 69 S HA 0.058 4.532 4.470 0.006 0.000 0.216 69 S C 0.663 175.114 174.600 -0.250 0.000 0.970 69 S CA -0.055 58.049 58.200 -0.161 0.000 0.912 69 S CB -0.305 62.813 63.200 -0.137 0.000 0.790 69 S HN 0.575 nan 8.310 nan 0.000 0.504 70 N N 1.677 120.185 118.700 -0.320 0.000 2.714 70 N HA -0.107 4.637 4.740 0.006 0.000 0.253 70 N C 0.208 175.465 175.510 -0.422 0.000 1.024 70 N CA 0.976 53.671 53.050 -0.591 0.000 0.726 70 N CB -1.516 36.351 38.487 -1.033 0.000 0.908 70 N HN 0.722 nan 8.380 nan 0.000 0.542 71 G N -0.853 107.808 108.800 -0.231 0.000 3.211 71 G HA2 0.704 4.667 3.960 0.006 0.000 0.167 71 G HA3 0.704 4.667 3.960 0.006 0.000 0.167 71 G C -0.479 174.351 174.900 -0.116 0.000 1.212 71 G CA -0.081 44.885 45.100 -0.223 0.000 0.928 71 G HN 0.575 nan 8.290 nan 0.000 0.607 72 H N -2.414 116.601 119.070 -0.092 0.000 3.037 72 H HA 0.850 5.409 4.556 0.006 0.000 0.355 72 H C -0.629 174.611 175.328 -0.146 0.000 1.263 72 H CA -0.683 55.304 56.048 -0.102 0.000 1.129 72 H CB 1.309 30.949 29.762 -0.203 0.000 1.861 72 H HN 0.946 nan 8.280 nan 0.000 0.546 73 A N 0.463 123.371 122.820 0.146 0.000 2.593 73 A HA 0.590 4.913 4.320 0.006 0.000 0.290 73 A C -1.585 176.063 177.584 0.107 0.000 1.126 73 A CA -0.769 51.322 52.037 0.089 0.000 0.695 73 A CB 1.504 20.524 19.000 0.034 0.000 1.290 73 A HN 0.779 nan 8.150 nan 0.000 0.414 74 D N 1.638 122.082 120.400 0.073 0.000 2.468 74 D HA 0.227 4.871 4.640 0.006 0.000 0.272 74 D C 0.586 176.896 176.300 0.017 0.000 1.221 74 D CA 0.405 54.440 54.000 0.058 0.000 0.860 74 D CB 1.126 41.958 40.800 0.053 0.000 1.190 74 D HN 0.527 nan 8.370 nan 0.000 0.509 75 S N 0.339 116.057 115.700 0.030 0.000 2.575 75 S HA 0.062 4.535 4.470 0.006 0.000 0.215 75 S C 1.036 175.663 174.600 0.046 0.000 0.966 75 S CA -0.111 58.106 58.200 0.029 0.000 0.911 75 S CB 0.426 63.645 63.200 0.032 0.000 0.780 75 S HN 0.140 nan 8.310 nan 0.000 0.514 76 R N 1.273 121.804 120.500 0.052 0.000 2.903 76 R HA 0.334 4.677 4.340 0.006 0.000 0.363 76 R C -0.579 175.704 176.300 -0.028 0.000 1.161 76 R CA -0.026 56.150 56.100 0.127 0.000 1.109 76 R CB -0.791 29.658 30.300 0.248 0.000 1.399 76 R HN 0.470 nan 8.270 nan 0.000 0.587 77 N N -0.211 118.354 118.700 -0.226 0.000 2.863 77 N HA -0.235 4.508 4.740 0.006 0.000 0.245 77 N C 0.793 175.727 175.510 -0.960 0.000 1.001 77 N CA 1.091 53.758 53.050 -0.638 0.000 0.901 77 N CB -0.786 37.182 38.487 -0.865 0.000 1.124 77 N HN 0.630 nan 8.380 nan 0.000 0.582 78 G N -1.496 106.991 108.800 -0.523 0.000 2.179 78 G HA2 -0.316 3.648 3.960 0.006 0.000 0.260 78 G HA3 -0.316 3.648 3.960 0.006 0.000 0.260 78 G C 0.252 174.993 174.900 -0.265 0.000 0.977 78 G CA 0.523 45.401 45.100 -0.370 0.000 0.641 78 G HN 0.547 nan 8.290 nan 0.000 0.533 79 W N 0.263 121.513 121.300 -0.083 0.000 3.364 79 W HA 0.577 5.241 4.660 0.006 0.000 0.397 79 W C 1.221 177.848 176.519 0.180 0.000 1.107 79 W CA -1.364 55.907 57.345 -0.122 0.000 1.892 79 W CB -0.706 28.426 29.460 -0.547 0.000 1.027 79 W HN 1.330 nan 8.180 nan 0.000 0.761 80 G N 0.826 109.823 108.800 0.329 0.000 2.473 80 G HA2 -0.063 3.901 3.960 0.006 0.000 0.289 80 G HA3 -0.063 3.901 3.960 0.006 0.000 0.289 80 G C 1.046 176.153 174.900 0.345 0.000 1.084 80 G CA -0.061 45.191 45.100 0.254 0.000 1.215 80 G HN 0.713 nan 8.290 nan 0.000 0.527 81 A N 0.353 123.349 122.820 0.293 0.000 1.933 81 A HA 0.153 4.476 4.320 0.006 0.000 0.218 81 A C 2.692 180.252 177.584 -0.039 0.000 1.175 81 A CA 2.564 54.625 52.037 0.040 0.000 0.628 81 A CB -0.392 18.603 19.000 -0.008 0.000 0.814 81 A HN 1.172 nan 8.150 nan 0.000 0.444 82 S N -0.314 115.320 115.700 -0.109 0.000 2.383 82 S HA 0.009 4.483 4.470 0.006 0.000 0.227 82 S C 2.274 176.712 174.600 -0.270 0.000 1.026 82 S CA 1.072 59.074 58.200 -0.331 0.000 0.981 82 S CB -0.366 62.278 63.200 -0.927 0.000 0.818 82 S HN 0.782 nan 8.310 nan 0.000 0.472 83 A N 1.089 123.911 122.820 0.004 0.000 1.855 83 A HA -0.018 4.306 4.320 0.006 0.000 0.215 83 A C 2.314 180.031 177.584 0.221 0.000 1.191 83 A CA 1.438 53.667 52.037 0.321 0.000 0.613 83 A CB -0.887 18.367 19.000 0.424 0.000 0.829 83 A HN 0.337 nan 8.150 nan 0.000 0.442 84 V N 0.407 120.440 119.914 0.198 0.000 2.427 84 V HA -0.201 3.923 4.120 0.006 0.000 0.248 84 V C 2.146 178.281 176.094 0.069 0.000 1.051 84 V CA 2.311 64.706 62.300 0.158 0.000 1.048 84 V CB -0.775 31.188 31.823 0.234 0.000 0.666 84 V HN 0.497 nan 8.190 nan 0.000 0.456 85 D N -0.047 120.399 120.400 0.077 0.000 2.269 85 D HA -0.009 4.634 4.640 0.006 0.000 0.208 85 D C 2.022 178.497 176.300 0.292 0.000 0.963 85 D CA 1.158 55.287 54.000 0.215 0.000 0.864 85 D CB 0.031 40.939 40.800 0.179 0.000 0.936 85 D HN 0.416 nan 8.370 nan 0.000 0.505 86 A N -0.058 122.870 122.820 0.180 0.000 2.072 86 A HA 0.068 4.392 4.320 0.006 0.000 0.216 86 A C 2.107 179.766 177.584 0.124 0.000 1.156 86 A CA 0.057 52.225 52.037 0.219 0.000 0.701 86 A CB -0.446 18.569 19.000 0.026 0.000 0.816 86 A HN 0.296 nan 8.150 nan 0.000 0.458 87 L N -0.311 120.942 121.223 0.050 0.000 1.971 87 L HA -0.242 4.102 4.340 0.006 0.000 0.215 87 L C 2.732 179.570 176.870 -0.053 0.000 1.072 87 L CA 2.177 57.001 54.840 -0.027 0.000 0.758 87 L CB -0.411 41.643 42.059 -0.009 0.000 0.889 87 L HN 0.458 nan 8.230 nan 0.000 0.433 88 S N -1.398 114.304 115.700 0.003 0.000 2.392 88 S HA -0.234 4.239 4.470 0.006 0.000 0.232 88 S C 1.742 176.266 174.600 -0.126 0.000 1.041 88 S CA 2.227 60.425 58.200 -0.003 0.000 1.026 88 S CB -0.288 63.081 63.200 0.282 0.000 0.845 88 S HN 0.634 nan 8.310 nan 0.000 0.465 89 T N 1.199 115.692 114.554 -0.100 0.000 2.937 89 T HA 0.275 4.629 4.350 0.006 0.000 0.260 89 T C 2.108 176.494 174.700 -0.524 0.000 1.051 89 T CA 0.878 62.812 62.100 -0.277 0.000 1.141 89 T CB -0.497 68.301 68.868 -0.117 0.000 0.879 89 T HN 0.488 nan 8.240 nan 0.000 0.459 90 A N 1.204 123.765 122.820 -0.431 0.000 1.933 90 A HA -0.036 4.288 4.320 0.006 0.000 0.218 90 A C 2.515 179.854 177.584 -0.407 0.000 1.175 90 A CA 1.214 52.948 52.037 -0.504 0.000 0.628 90 A CB -1.027 17.775 19.000 -0.330 0.000 0.814 90 A HN 0.330 nan 8.150 nan 0.000 0.444 91 V N 0.309 120.026 119.914 -0.327 0.000 2.261 91 V HA -0.280 3.844 4.120 0.006 0.000 0.246 91 V C 2.415 178.261 176.094 -0.414 0.000 1.047 91 V CA 2.108 64.234 62.300 -0.291 0.000 1.015 91 V CB -0.649 31.035 31.823 -0.232 0.000 0.642 91 V HN 0.586 nan 8.190 nan 0.000 0.446 92 I N -0.618 119.579 120.570 -0.621 0.000 2.335 92 I HA -0.295 3.879 4.170 0.006 0.000 0.251 92 I C 2.301 178.128 176.117 -0.483 0.000 1.129 92 I CA 1.713 62.461 61.300 -0.921 0.000 1.402 92 I CB -0.229 37.157 38.000 -1.022 0.000 1.069 92 I HN 0.327 nan 8.210 nan 0.000 0.424 93 M N -0.260 119.005 119.600 -0.559 0.000 2.558 93 M HA 0.125 4.609 4.480 0.006 0.000 0.255 93 M C 1.333 177.468 176.300 -0.276 0.000 1.113 93 M CA 0.798 55.729 55.300 -0.614 0.000 1.097 93 M CB 0.132 32.185 32.600 -0.912 0.000 1.426 93 M HN 0.413 nan 8.290 nan 0.000 0.488 94 G N 2.060 110.727 108.800 -0.223 0.000 2.182 94 G HA2 -0.246 3.717 3.960 0.006 0.000 0.248 94 G HA3 -0.246 3.717 3.960 0.006 0.000 0.248 94 G C -0.204 174.623 174.900 -0.122 0.000 1.042 94 G CA -0.117 44.919 45.100 -0.108 0.000 0.775 94 G HN 0.462 nan 8.290 nan 0.000 0.501 95 K N 0.407 120.692 120.400 -0.192 0.000 2.229 95 K HA 0.584 4.907 4.320 0.006 0.000 0.247 95 K C 1.687 178.198 176.600 -0.148 0.000 1.117 95 K CA 0.123 56.312 56.287 -0.163 0.000 1.036 95 K CB 0.769 33.143 32.500 -0.209 0.000 1.654 95 K HN 0.353 nan 8.250 nan 0.000 0.405 96 A N 2.687 125.449 122.820 -0.096 0.000 1.940 96 A HA -0.238 4.086 4.320 0.006 0.000 0.219 96 A C 1.835 179.373 177.584 -0.077 0.000 1.176 96 A CA 1.957 53.949 52.037 -0.076 0.000 0.631 96 A CB -0.226 18.750 19.000 -0.041 0.000 0.814 96 A HN 0.792 nan 8.150 nan 0.000 0.446 97 D N 0.289 120.646 120.400 -0.072 0.000 2.092 97 D HA -0.151 4.493 4.640 0.006 0.000 0.193 97 D C 1.856 178.091 176.300 -0.108 0.000 0.994 97 D CA 1.881 55.845 54.000 -0.060 0.000 0.828 97 D CB -1.041 39.738 40.800 -0.035 0.000 0.963 97 D HN 0.265 nan 8.370 nan 0.000 0.450 98 V N 1.033 120.824 119.914 -0.205 0.000 2.358 98 V HA -0.199 3.924 4.120 0.006 0.000 0.246 98 V C 3.016 178.918 176.094 -0.319 0.000 1.047 98 V CA 1.204 63.256 62.300 -0.413 0.000 1.035 98 V CB -0.408 31.009 31.823 -0.677 0.000 0.658 98 V HN 0.099 nan 8.190 nan 0.000 0.452 99 V N 0.844 120.624 119.914 -0.222 0.000 2.392 99 V HA -0.273 3.850 4.120 0.006 0.000 0.249 99 V C 2.340 178.395 176.094 -0.065 0.000 1.059 99 V CA 2.145 64.360 62.300 -0.142 0.000 1.051 99 V CB -0.868 30.888 31.823 -0.112 0.000 0.658 99 V HN 0.591 nan 8.190 nan 0.000 0.455 100 N N 0.603 119.273 118.700 -0.050 0.000 2.080 100 N HA -0.121 4.623 4.740 0.006 0.000 0.189 100 N C 2.030 177.561 175.510 0.035 0.000 1.036 100 N CA 1.740 54.789 53.050 -0.001 0.000 0.846 100 N CB -0.562 37.924 38.487 -0.001 0.000 1.015 100 N HN 0.467 nan 8.380 nan 0.000 0.423 101 A N 1.734 124.565 122.820 0.018 0.000 1.927 101 A HA -0.159 4.165 4.320 0.006 0.000 0.220 101 A C 2.342 180.023 177.584 0.162 0.000 1.185 101 A CA 1.285 53.359 52.037 0.062 0.000 0.639 101 A CB -0.824 18.185 19.000 0.014 0.000 0.820 101 A HN 0.262 nan 8.150 nan 0.000 0.451 102 I N -0.690 119.956 120.570 0.127 0.000 2.252 102 I HA -0.224 3.949 4.170 0.006 0.000 0.245 102 I C 2.389 178.646 176.117 0.234 0.000 1.102 102 I CA 0.985 62.421 61.300 0.226 0.000 1.385 102 I CB -0.363 37.700 38.000 0.106 0.000 1.064 102 I HN 0.293 nan 8.210 nan 0.000 0.414 103 L N 0.340 121.644 121.223 0.136 0.000 2.046 103 L HA -0.205 4.138 4.340 0.006 0.000 0.208 103 L C 2.743 179.696 176.870 0.137 0.000 1.077 103 L CA 1.243 56.154 54.840 0.119 0.000 0.747 103 L CB -0.649 41.452 42.059 0.070 0.000 0.896 103 L HN 0.274 nan 8.230 nan 0.000 0.432 104 E N -0.513 119.778 120.200 0.151 0.000 2.023 104 E HA -0.294 4.060 4.350 0.006 0.000 0.196 104 E C 2.059 178.765 176.600 0.176 0.000 1.003 104 E CA 1.540 58.028 56.400 0.147 0.000 0.809 104 E CB -0.735 29.061 29.700 0.160 0.000 0.755 104 E HN 0.554 nan 8.360 nan 0.000 0.449 105 H N 1.013 120.199 119.070 0.193 0.000 2.353 105 H HA -0.099 4.461 4.556 0.006 0.000 0.298 105 H C 2.120 177.526 175.328 0.130 0.000 1.103 105 H CA 1.637 57.799 56.048 0.190 0.000 1.293 105 H CB -0.178 29.791 29.762 0.346 0.000 1.372 105 H HN 0.033 nan 8.280 nan 0.000 0.501 106 V N 1.215 121.227 119.914 0.165 0.000 2.867 106 V HA -0.123 4.001 4.120 0.006 0.000 0.260 106 V C 2.483 178.590 176.094 0.022 0.000 1.099 106 V CA 1.514 63.877 62.300 0.105 0.000 1.122 106 V CB -0.978 30.960 31.823 0.192 0.000 0.708 106 V HN 0.602 nan 8.190 nan 0.000 0.490 107 A N -0.641 122.184 122.820 0.008 0.000 2.021 107 A HA -0.023 4.301 4.320 0.006 0.000 0.216 107 A C 1.524 179.082 177.584 -0.044 0.000 1.163 107 A CA 1.238 53.274 52.037 -0.001 0.000 0.676 107 A CB -0.238 18.774 19.000 0.019 0.000 0.818 107 A HN 0.589 nan 8.150 nan 0.000 0.453 108 D N -0.140 120.194 120.400 -0.109 0.000 2.395 108 D HA 0.257 4.901 4.640 0.006 0.000 0.226 108 D C -0.095 176.079 176.300 -0.210 0.000 1.146 108 D CA 0.121 54.039 54.000 -0.136 0.000 0.830 108 D CB 0.069 40.794 40.800 -0.125 0.000 0.958 108 D HN 0.411 nan 8.370 nan 0.000 0.501 109 I N 0.567 121.006 120.570 -0.220 0.000 2.385 109 I HA 0.154 4.327 4.170 0.006 0.000 0.294 109 I C 0.126 176.142 176.117 -0.169 0.000 0.988 109 I CA -0.639 60.491 61.300 -0.283 0.000 1.265 109 I CB 1.467 39.194 38.000 -0.456 0.000 1.388 109 I HN -0.292 nan 8.210 nan 0.000 0.480 110 D N 5.865 126.166 120.400 -0.164 0.000 2.479 110 D HA 0.225 4.869 4.640 0.006 0.000 0.247 110 D C 0.402 176.640 176.300 -0.104 0.000 1.119 110 D CA -0.514 53.457 54.000 -0.048 0.000 0.922 110 D CB 0.312 41.120 40.800 0.015 0.000 1.014 110 D HN 0.247 nan 8.370 nan 0.000 0.510 111 F N 1.076 120.789 119.950 -0.395 0.000 2.667 111 F HA -0.077 4.454 4.527 0.006 0.000 0.295 111 F C 2.364 178.004 175.800 -0.267 0.000 1.185 111 F CA 0.606 58.110 58.000 -0.827 0.000 1.479 111 F CB -0.313 38.203 39.000 -0.807 0.000 1.116 111 F HN 0.302 nan 8.300 nan 0.000 0.606 112 S N -1.348 114.434 115.700 0.136 0.000 2.497 112 S HA 0.042 4.515 4.470 0.006 0.000 0.218 112 S C 0.805 175.555 174.600 0.249 0.000 1.023 112 S CA -0.456 57.862 58.200 0.198 0.000 0.913 112 S CB -0.065 63.217 63.200 0.137 0.000 0.800 112 S HN 0.284 nan 8.310 nan 0.000 0.505 113 K N 1.565 122.131 120.400 0.276 0.000 2.264 113 K HA 0.455 4.778 4.320 0.006 0.000 0.277 113 K C -1.355 175.363 176.600 0.196 0.000 1.067 113 K CA -0.053 56.355 56.287 0.202 0.000 0.900 113 K CB 0.901 33.468 32.500 0.112 0.000 1.124 113 K HN 0.153 nan 8.250 nan 0.000 0.469 114 T N 1.735 116.327 114.554 0.062 0.000 2.993 114 T HA 0.197 4.550 4.350 0.006 0.000 0.312 114 T C 0.243 174.886 174.700 -0.095 0.000 1.115 114 T CA -0.608 61.393 62.100 -0.165 0.000 1.027 114 T CB 1.611 70.302 68.868 -0.294 0.000 1.116 114 T HN 0.494 nan 8.240 nan 0.000 0.464 115 S N 2.593 118.213 115.700 -0.134 0.000 2.496 115 S HA 0.160 4.633 4.470 0.006 0.000 0.224 115 S C 0.425 174.988 174.600 -0.061 0.000 0.996 115 S CA 0.259 58.413 58.200 -0.077 0.000 0.927 115 S CB 0.054 63.209 63.200 -0.074 0.000 0.774 115 S HN 0.683 nan 8.310 nan 0.000 0.524 116 D N 0.625 120.974 120.400 -0.085 0.000 2.392 116 D HA 0.254 4.897 4.640 0.006 0.000 0.246 116 D C 0.115 176.411 176.300 -0.007 0.000 1.013 116 D CA -0.196 53.776 54.000 -0.045 0.000 0.993 116 D CB 1.401 42.167 40.800 -0.058 0.000 1.219 116 D HN 0.006 nan 8.370 nan 0.000 0.538 117 T N -0.740 113.829 114.554 0.024 0.000 2.766 117 T HA 0.342 4.696 4.350 0.006 0.000 0.295 117 T C -0.226 174.527 174.700 0.088 0.000 1.024 117 T CA -0.454 61.685 62.100 0.065 0.000 1.018 117 T CB 0.600 69.505 68.868 0.061 0.000 1.002 117 T HN 0.246 nan 8.240 nan 0.000 0.532 118 V N 0.886 120.881 119.914 0.135 0.000 2.656 118 V HA 0.743 4.867 4.120 0.006 0.000 0.307 118 V C -0.098 176.096 176.094 0.166 0.000 1.051 118 V CA -0.913 61.490 62.300 0.172 0.000 0.893 118 V CB 1.526 33.494 31.823 0.242 0.000 0.999 118 V HN 0.904 nan 8.190 nan 0.000 0.426 119 S N 3.617 119.429 115.700 0.187 0.000 2.452 119 S HA 0.373 4.847 4.470 0.006 0.000 0.284 119 S C 0.699 175.427 174.600 0.213 0.000 1.171 119 S CA -0.535 57.780 58.200 0.192 0.000 1.064 119 S CB 0.924 64.259 63.200 0.224 0.000 0.967 119 S HN 1.018 nan 8.310 nan 0.000 0.484 120 L N 6.741 128.064 121.223 0.168 0.000 2.083 120 L HA 0.066 4.410 4.340 0.006 0.000 0.209 120 L C 1.636 178.656 176.870 0.249 0.000 1.083 120 L CA 1.943 56.881 54.840 0.163 0.000 0.752 120 L CB -1.077 40.987 42.059 0.008 0.000 0.899 120 L HN 0.881 nan 8.230 nan 0.000 0.433 121 F N 0.222 120.228 119.950 0.094 0.000 2.031 121 F HA -0.191 4.340 4.527 0.006 0.000 0.295 121 F C 2.375 178.270 175.800 0.159 0.000 1.133 121 F CA 1.820 59.882 58.000 0.103 0.000 1.188 121 F CB -0.208 38.820 39.000 0.047 0.000 0.974 121 F HN 0.072 nan 8.300 nan 0.000 0.473 122 E N 0.055 120.245 120.200 -0.017 0.000 2.118 122 E HA -0.177 4.177 4.350 0.006 0.000 0.195 122 E C 2.197 178.844 176.600 0.078 0.000 0.992 122 E CA 1.894 58.234 56.400 -0.099 0.000 0.804 122 E CB -0.823 28.961 29.700 0.141 0.000 0.741 122 E HN 0.465 nan 8.360 nan 0.000 0.458 123 T N 0.561 115.258 114.554 0.238 0.000 2.904 123 T HA -0.059 4.295 4.350 0.006 0.000 0.267 123 T C 1.940 176.825 174.700 0.307 0.000 1.059 123 T CA 1.441 63.788 62.100 0.412 0.000 1.137 123 T CB -0.146 68.960 68.868 0.396 0.000 0.879 123 T HN 0.146 nan 8.240 nan 0.000 0.467 124 T N 2.723 117.407 114.554 0.216 0.000 2.809 124 T HA 0.075 4.428 4.350 0.006 0.000 0.260 124 T C 2.063 176.838 174.700 0.124 0.000 1.039 124 T CA 1.086 63.319 62.100 0.221 0.000 1.141 124 T CB -0.319 68.790 68.868 0.401 0.000 0.869 124 T HN 0.618 nan 8.240 nan 0.000 0.437 125 I N -0.696 119.870 120.570 -0.007 0.000 2.676 125 I HA 0.030 4.203 4.170 0.006 0.000 0.259 125 I C 2.251 178.423 176.117 0.090 0.000 1.194 125 I CA 1.151 62.452 61.300 0.001 0.000 1.473 125 I CB -0.194 37.668 38.000 -0.229 0.000 1.096 125 I HN 0.056 nan 8.210 nan 0.000 0.443 126 R N 0.028 120.556 120.500 0.046 0.000 2.064 126 R HA 0.144 4.487 4.340 0.006 0.000 0.210 126 R C 2.180 178.453 176.300 -0.045 0.000 1.221 126 R CA 0.882 56.997 56.100 0.025 0.000 1.055 126 R CB -0.717 29.502 30.300 -0.136 0.000 0.946 126 R HN 0.277 nan 8.270 nan 0.000 0.459 127 Y N 1.569 121.945 120.300 0.128 0.000 2.130 127 Y HA -0.117 4.436 4.550 0.006 0.000 0.287 127 Y C 2.468 178.348 175.900 -0.034 0.000 1.124 127 Y CA 1.050 59.211 58.100 0.102 0.000 1.118 127 Y CB -0.286 38.298 38.460 0.206 0.000 0.994 127 Y HN -0.007 nan 8.280 nan 0.000 0.497 128 L N -0.347 120.929 121.223 0.089 0.000 1.943 128 L HA -0.289 4.054 4.340 0.006 0.000 0.215 128 L C 2.628 179.432 176.870 -0.108 0.000 1.074 128 L CA 1.616 56.388 54.840 -0.113 0.000 0.759 128 L CB -0.755 41.199 42.059 -0.175 0.000 0.888 128 L HN 0.302 nan 8.230 nan 0.000 0.433 129 A N -0.293 122.506 122.820 -0.035 0.000 1.986 129 A HA -0.204 4.120 4.320 0.006 0.000 0.220 129 A C 2.227 179.703 177.584 -0.180 0.000 1.171 129 A CA 1.806 53.833 52.037 -0.017 0.000 0.640 129 A CB -1.422 17.666 19.000 0.148 0.000 0.811 129 A HN 0.631 nan 8.150 nan 0.000 0.451 130 G N -0.592 108.019 108.800 -0.314 0.000 2.446 130 G HA2 -0.246 3.718 3.960 0.006 0.000 0.217 130 G HA3 -0.246 3.718 3.960 0.006 0.000 0.217 130 G C 1.646 176.368 174.900 -0.296 0.000 1.168 130 G CA 1.305 46.028 45.100 -0.628 0.000 0.771 130 G HN 0.505 nan 8.290 nan 0.000 0.551 131 M N -0.517 119.001 119.600 -0.137 0.000 2.156 131 M HA 0.108 4.592 4.480 0.006 0.000 0.264 131 M C 2.469 178.734 176.300 -0.057 0.000 1.067 131 M CA 0.653 55.909 55.300 -0.074 0.000 1.131 131 M CB -0.320 32.230 32.600 -0.082 0.000 1.368 131 M HN 0.110 nan 8.290 nan 0.000 0.416 132 L N -0.059 121.109 121.223 -0.092 0.000 2.012 132 L HA -0.201 4.143 4.340 0.006 0.000 0.210 132 L C 2.785 179.692 176.870 0.060 0.000 1.073 132 L CA 1.910 56.730 54.840 -0.033 0.000 0.748 132 L CB -1.181 40.829 42.059 -0.082 0.000 0.891 132 L HN 0.311 nan 8.230 nan 0.000 0.431 133 S N -0.525 115.178 115.700 0.005 0.000 2.359 133 S HA -0.172 4.301 4.470 0.006 0.000 0.224 133 S C 2.171 176.807 174.600 0.060 0.000 1.035 133 S CA 1.426 59.655 58.200 0.049 0.000 1.018 133 S CB -0.762 62.449 63.200 0.019 0.000 0.876 133 S HN 0.517 nan 8.310 nan 0.000 0.448 134 G N -0.663 108.144 108.800 0.012 0.000 2.442 134 G HA2 -0.229 3.734 3.960 0.006 0.000 0.219 134 G HA3 -0.229 3.734 3.960 0.006 0.000 0.219 134 G C 1.271 176.225 174.900 0.090 0.000 1.141 134 G CA 1.062 46.178 45.100 0.025 0.000 0.763 134 G HN 0.663 nan 8.290 nan 0.000 0.554 135 Y N 1.358 121.649 120.300 -0.015 0.000 2.109 135 Y HA -0.108 4.445 4.550 0.006 0.000 0.285 135 Y C 2.647 178.568 175.900 0.035 0.000 1.131 135 Y CA 1.752 59.850 58.100 -0.003 0.000 1.121 135 Y CB 0.030 38.473 38.460 -0.029 0.000 0.987 135 Y HN 0.146 nan 8.280 nan 0.000 0.495 136 D N 0.148 120.606 120.400 0.097 0.000 2.158 136 D HA -0.193 4.450 4.640 0.006 0.000 0.197 136 D C 2.114 178.499 176.300 0.141 0.000 0.995 136 D CA 1.063 55.091 54.000 0.046 0.000 0.846 136 D CB -0.138 40.728 40.800 0.110 0.000 0.941 136 D HN 0.285 nan 8.370 nan 0.000 0.456 137 L N 0.187 121.515 121.223 0.175 0.000 2.023 137 L HA -0.044 4.299 4.340 0.006 0.000 0.205 137 L C 2.459 179.378 176.870 0.082 0.000 1.073 137 L CA 1.006 55.949 54.840 0.172 0.000 0.745 137 L CB -1.155 40.932 42.059 0.047 0.000 0.900 137 L HN 0.117 nan 8.230 nan 0.000 0.435 138 L N -0.987 120.237 121.223 0.002 0.000 2.465 138 L HA -0.136 4.208 4.340 0.006 0.000 0.224 138 L C 2.022 178.840 176.870 -0.086 0.000 1.145 138 L CA 0.332 55.155 54.840 -0.029 0.000 0.834 138 L CB -0.211 41.832 42.059 -0.027 0.000 0.944 138 L HN 0.302 nan 8.230 nan 0.000 0.451 139 Q N -0.480 119.215 119.800 -0.174 0.000 2.319 139 Q HA 0.145 4.489 4.340 0.006 0.000 0.202 139 Q C 0.963 176.898 176.000 -0.108 0.000 0.896 139 Q CA 0.571 56.230 55.803 -0.242 0.000 0.942 139 Q CB 0.768 29.167 28.738 -0.565 0.000 1.083 139 Q HN 0.350 nan 8.270 nan 0.000 0.510 140 G N -0.359 108.435 108.800 -0.009 0.000 2.890 140 G HA2 0.145 4.109 3.960 0.006 0.000 0.199 140 G HA3 0.145 4.109 3.960 0.006 0.000 0.199 140 G C -1.692 173.263 174.900 0.091 0.000 1.729 140 G CA 0.142 45.275 45.100 0.054 0.000 0.767 140 G HN 0.122 nan 8.290 nan 0.000 0.804 141 P HA -0.029 nan 4.420 nan 0.000 0.216 141 P C 1.172 178.556 177.300 0.140 0.000 1.150 141 P CA 2.137 65.303 63.100 0.111 0.000 0.843 141 P CB 0.033 31.796 31.700 0.104 0.000 0.787 142 A N -0.726 122.212 122.820 0.197 0.000 2.507 142 A HA 0.139 4.463 4.320 0.006 0.000 0.270 142 A C 2.091 179.718 177.584 0.072 0.000 1.318 142 A CA -0.211 51.925 52.037 0.165 0.000 0.924 142 A CB -0.899 18.194 19.000 0.155 0.000 1.061 142 A HN 0.067 nan 8.150 nan 0.000 0.516 143 K N 0.880 121.310 120.400 0.049 0.000 2.144 143 K HA -0.176 4.148 4.320 0.006 0.000 0.209 143 K C -0.187 176.420 176.600 0.012 0.000 1.047 143 K CA 1.557 57.853 56.287 0.014 0.000 0.927 143 K CB -0.103 32.400 32.500 0.005 0.000 0.716 143 K HN 0.498 nan 8.250 nan 0.000 0.454 144 N N 1.253 119.965 118.700 0.021 0.000 3.234 144 N HA 0.064 4.807 4.740 0.006 0.000 0.272 144 N C 0.022 175.544 175.510 0.020 0.000 1.254 144 N CA 0.091 53.150 53.050 0.016 0.000 1.087 144 N CB 1.374 39.870 38.487 0.015 0.000 1.356 144 N HN 0.172 nan 8.380 nan 0.000 0.511 145 L N -0.149 121.082 121.223 0.013 0.000 2.718 145 L HA 0.323 4.667 4.340 0.006 0.000 0.247 145 L C -0.469 176.399 176.870 -0.003 0.000 1.028 145 L CA 0.753 55.596 54.840 0.006 0.000 1.031 145 L CB 0.559 42.620 42.059 0.004 0.000 1.910 145 L HN -0.108 nan 8.230 nan 0.000 0.526 146 V N 1.406 121.318 119.914 -0.002 0.000 2.667 146 V HA 0.378 4.501 4.120 0.006 0.000 0.308 146 V C 0.235 176.332 176.094 0.004 0.000 1.048 146 V CA -0.567 61.732 62.300 -0.002 0.000 0.928 146 V CB 1.666 33.489 31.823 -0.001 0.000 1.004 146 V HN 0.183 nan 8.190 nan 0.000 0.444 147 D N 1.048 121.451 120.400 0.006 0.000 2.278 147 D HA -0.040 4.603 4.640 0.006 0.000 0.228 147 D C 0.915 177.222 176.300 0.012 0.000 1.020 147 D CA 0.438 54.443 54.000 0.008 0.000 0.922 147 D CB -0.182 40.624 40.800 0.009 0.000 1.051 147 D HN 0.533 nan 8.370 nan 0.000 0.452 148 N N 1.827 120.536 118.700 0.015 0.000 2.332 148 N HA -0.131 4.612 4.740 0.006 0.000 0.274 148 N C 0.758 176.282 175.510 0.023 0.000 1.351 148 N CA 0.357 53.418 53.050 0.019 0.000 0.875 148 N CB 1.342 39.843 38.487 0.023 0.000 1.140 148 N HN 0.056 nan 8.380 nan 0.000 0.489 149 Q N 3.074 122.889 119.800 0.023 0.000 2.269 149 Q HA -0.014 4.330 4.340 0.006 0.000 0.201 149 Q C 0.556 176.581 176.000 0.042 0.000 0.946 149 Q CA 1.177 56.997 55.803 0.030 0.000 0.877 149 Q CB 0.208 28.960 28.738 0.025 0.000 0.963 149 Q HN 0.533 nan 8.270 nan 0.000 0.472 150 D N 0.100 120.521 120.400 0.034 0.000 2.123 150 D HA -0.176 4.468 4.640 0.006 0.000 0.196 150 D C 1.723 178.048 176.300 0.040 0.000 0.992 150 D CA 1.262 55.282 54.000 0.033 0.000 0.833 150 D CB -0.173 40.642 40.800 0.024 0.000 0.954 150 D HN 0.316 nan 8.370 nan 0.000 0.455 151 L N 0.387 121.635 121.223 0.042 0.000 2.017 151 L HA -0.146 4.198 4.340 0.006 0.000 0.208 151 L C 2.570 179.481 176.870 0.069 0.000 1.073 151 L CA 0.848 55.718 54.840 0.049 0.000 0.745 151 L CB -0.465 41.623 42.059 0.048 0.000 0.894 151 L HN 0.030 nan 8.230 nan 0.000 0.432 152 I N -0.002 120.616 120.570 0.080 0.000 2.264 152 I HA -0.310 3.864 4.170 0.006 0.000 0.248 152 I C 1.888 178.145 176.117 0.235 0.000 1.111 152 I CA 1.335 62.714 61.300 0.131 0.000 1.382 152 I CB -0.410 37.639 38.000 0.082 0.000 1.060 152 I HN 0.355 nan 8.210 nan 0.000 0.418 153 D N 0.518 121.014 120.400 0.161 0.000 2.305 153 D HA -0.026 4.618 4.640 0.006 0.000 0.206 153 D C 2.183 178.485 176.300 0.003 0.000 0.974 153 D CA 1.065 55.144 54.000 0.131 0.000 0.871 153 D CB -0.073 40.783 40.800 0.094 0.000 0.947 153 D HN 0.384 nan 8.370 nan 0.000 0.516 154 G N 1.368 110.178 108.800 0.015 0.000 2.448 154 G HA2 -0.182 3.782 3.960 0.006 0.000 0.219 154 G HA3 -0.182 3.782 3.960 0.006 0.000 0.219 154 G C 1.807 176.671 174.900 -0.060 0.000 1.127 154 G CA 0.190 45.278 45.100 -0.020 0.000 0.766 154 G HN 0.218 nan 8.290 nan 0.000 0.552 155 L N -0.486 120.714 121.223 -0.038 0.000 2.046 155 L HA -0.053 4.291 4.340 0.006 0.000 0.208 155 L C 2.664 179.388 176.870 -0.243 0.000 1.077 155 L CA 0.606 55.398 54.840 -0.080 0.000 0.747 155 L CB -0.455 41.619 42.059 0.024 0.000 0.896 155 L HN 0.227 nan 8.230 nan 0.000 0.432 156 L N -0.263 120.724 121.223 -0.394 0.000 2.156 156 L HA -0.147 4.196 4.340 0.006 0.000 0.208 156 L C 1.937 178.599 176.870 -0.346 0.000 1.095 156 L CA 1.726 56.245 54.840 -0.533 0.000 0.770 156 L CB -0.630 40.942 42.059 -0.812 0.000 0.914 156 L HN 0.153 nan 8.230 nan 0.000 0.439 157 D N -0.895 119.358 120.400 -0.245 0.000 2.084 157 D HA -0.158 4.485 4.640 0.006 0.000 0.196 157 D C 2.147 178.305 176.300 -0.235 0.000 0.985 157 D CA 1.026 54.912 54.000 -0.190 0.000 0.826 157 D CB -0.076 40.653 40.800 -0.119 0.000 0.978 157 D HN 0.350 nan 8.370 nan 0.000 0.456 158 Q N 0.370 120.026 119.800 -0.240 0.000 2.170 158 Q HA -0.039 4.304 4.340 0.006 0.000 0.203 158 Q C 2.273 177.927 176.000 -0.578 0.000 0.976 158 Q CA 0.686 56.285 55.803 -0.341 0.000 0.858 158 Q CB -0.265 28.356 28.738 -0.195 0.000 0.907 158 Q HN 0.156 nan 8.270 nan 0.000 0.433 159 S N 0.582 115.997 115.700 -0.476 0.000 2.382 159 S HA -0.137 4.336 4.470 0.006 0.000 0.228 159 S C 1.887 176.127 174.600 -0.600 0.000 1.027 159 S CA 1.147 59.025 58.200 -0.537 0.000 0.991 159 S CB -0.082 62.855 63.200 -0.437 0.000 0.823 159 S HN 0.322 nan 8.310 nan 0.000 0.469 160 R N 1.368 121.571 120.500 -0.494 0.000 2.075 160 R HA 0.030 4.373 4.340 0.006 0.000 0.226 160 R C 1.845 177.917 176.300 -0.381 0.000 1.114 160 R CA 1.055 56.874 56.100 -0.469 0.000 0.972 160 R CB -0.157 29.985 30.300 -0.263 0.000 0.869 160 R HN 0.289 nan 8.270 nan 0.000 0.437 161 N N 1.207 119.699 118.700 -0.348 0.000 2.104 161 N HA -0.210 4.534 4.740 0.006 0.000 0.190 161 N C 1.735 177.030 175.510 -0.359 0.000 1.024 161 N CA 1.174 54.058 53.050 -0.278 0.000 0.853 161 N CB -0.368 37.970 38.487 -0.248 0.000 1.008 161 N HN 0.182 nan 8.380 nan 0.000 0.424 162 L N 1.356 122.185 121.223 -0.657 0.000 1.994 162 L HA -0.023 4.320 4.340 0.006 0.000 0.208 162 L C 2.164 178.797 176.870 -0.395 0.000 1.071 162 L CA 1.826 56.251 54.840 -0.693 0.000 0.745 162 L CB -1.166 40.220 42.059 -1.121 0.000 0.892 162 L HN 0.139 nan 8.230 nan 0.000 0.431 163 A N -1.001 121.505 122.820 -0.525 0.000 2.024 163 A HA -0.219 4.105 4.320 0.006 0.000 0.220 163 A C 1.956 179.473 177.584 -0.112 0.000 1.164 163 A CA 1.857 53.569 52.037 -0.542 0.000 0.643 163 A CB -0.818 17.483 19.000 -1.166 0.000 0.806 163 A HN 0.594 nan 8.150 nan 0.000 0.451 164 D N -0.478 119.877 120.400 -0.074 0.000 2.183 164 D HA -0.090 4.554 4.640 0.006 0.000 0.203 164 D C 2.111 178.495 176.300 0.140 0.000 0.969 164 D CA 1.728 55.792 54.000 0.107 0.000 0.842 164 D CB -0.195 40.647 40.800 0.070 0.000 0.957 164 D HN 0.475 nan 8.370 nan 0.000 0.484 165 V N -1.527 118.444 119.914 0.095 0.000 3.306 165 V HA 0.077 4.201 4.120 0.006 0.000 0.264 165 V C 1.876 178.078 176.094 0.179 0.000 1.149 165 V CA 0.675 63.092 62.300 0.195 0.000 1.143 165 V CB -0.476 31.451 31.823 0.173 0.000 0.767 165 V HN 0.064 nan 8.190 nan 0.000 0.476 166 L N 0.391 121.656 121.223 0.070 0.000 2.470 166 L HA 0.166 4.510 4.340 0.006 0.000 0.219 166 L C 2.629 179.434 176.870 -0.109 0.000 1.071 166 L CA 0.761 55.552 54.840 -0.082 0.000 0.850 166 L CB -0.402 41.745 42.059 0.146 0.000 1.040 166 L HN 0.315 nan 8.230 nan 0.000 0.475 167 K N 1.464 122.018 120.400 0.257 0.000 2.218 167 K HA -0.229 4.094 4.320 0.006 0.000 0.205 167 K C 1.975 178.726 176.600 0.253 0.000 1.046 167 K CA 1.947 58.485 56.287 0.419 0.000 0.933 167 K CB -0.863 31.921 32.500 0.474 0.000 0.728 167 K HN 0.371 nan 8.250 nan 0.000 0.454 168 F N 1.443 121.517 119.950 0.206 0.000 2.373 168 F HA 0.092 4.622 4.527 0.006 0.000 0.300 168 F C 2.191 178.076 175.800 0.141 0.000 1.080 168 F CA 0.270 58.334 58.000 0.107 0.000 1.417 168 F CB -0.799 38.164 39.000 -0.061 0.000 1.070 168 F HN 0.034 nan 8.300 nan 0.000 0.546 169 A N 0.621 123.260 122.820 -0.301 0.000 1.978 169 A HA -0.129 4.195 4.320 0.006 0.000 0.220 169 A C 1.796 179.323 177.584 -0.095 0.000 1.170 169 A CA 1.526 53.451 52.037 -0.187 0.000 0.636 169 A CB -1.557 17.177 19.000 -0.443 0.000 0.810 169 A HN 0.462 nan 8.150 nan 0.000 0.448 170 F N -0.192 119.743 119.950 -0.025 0.000 2.811 170 F HA 0.079 4.610 4.527 0.006 0.000 0.301 170 F C 0.762 176.582 175.800 0.033 0.000 1.151 170 F CA 0.106 58.082 58.000 -0.040 0.000 1.412 170 F CB 0.087 39.028 39.000 -0.100 0.000 1.113 170 F HN 0.062 nan 8.300 nan 0.000 0.579 171 D N 1.521 122.079 120.400 0.263 0.000 2.671 171 D HA 0.028 4.671 4.640 0.006 0.000 0.228 171 D C 0.499 176.911 176.300 0.186 0.000 1.102 171 D CA 0.289 54.419 54.000 0.216 0.000 1.044 171 D CB -0.281 40.658 40.800 0.232 0.000 1.113 171 D HN 0.213 nan 8.370 nan 0.000 0.480 172 T N -2.060 112.567 114.554 0.122 0.000 2.858 172 T HA 0.538 4.892 4.350 0.006 0.000 0.285 172 T C -1.708 173.013 174.700 0.035 0.000 1.052 172 T CA -1.401 60.735 62.100 0.061 0.000 1.009 172 T CB 1.581 70.394 68.868 -0.091 0.000 1.241 172 T HN -0.243 nan 8.240 nan 0.000 0.542 173 P HA -0.064 nan 4.420 nan 0.000 0.213 173 P C 1.931 179.232 177.300 0.002 0.000 1.170 173 P CA 1.749 64.850 63.100 0.002 0.000 0.893 173 P CB -0.107 31.581 31.700 -0.019 0.000 0.784 174 S N -2.273 113.388 115.700 -0.065 0.000 2.436 174 S HA 0.146 4.620 4.470 0.006 0.000 0.228 174 S C 1.804 176.456 174.600 0.086 0.000 1.014 174 S CA 1.221 59.369 58.200 -0.086 0.000 0.950 174 S CB -0.796 62.161 63.200 -0.404 0.000 0.784 174 S HN 0.332 nan 8.310 nan 0.000 0.504 175 G N 0.081 108.913 108.800 0.053 0.000 2.307 175 G HA2 -0.206 3.758 3.960 0.006 0.000 0.210 175 G HA3 -0.206 3.758 3.960 0.006 0.000 0.210 175 G C 0.039 175.015 174.900 0.127 0.000 1.005 175 G CA -0.198 44.996 45.100 0.157 0.000 0.634 175 G HN 0.700 nan 8.290 nan 0.000 0.496 176 V N 4.963 124.858 119.914 -0.032 0.000 2.450 176 V HA 0.316 4.439 4.120 0.006 0.000 0.281 176 V C -0.647 175.289 176.094 -0.263 0.000 1.019 176 V CA -0.272 61.943 62.300 -0.142 0.000 1.062 176 V CB 0.807 32.457 31.823 -0.287 0.000 0.979 176 V HN 0.393 nan 8.190 nan 0.000 0.477 177 P HA 0.139 nan 4.420 nan 0.000 0.275 177 P C -1.118 175.921 177.300 -0.435 0.000 1.266 177 P CA -0.398 62.396 63.100 -0.511 0.000 0.793 177 P CB 0.713 31.743 31.700 -1.117 0.000 1.074 178 Y N 0.087 120.240 120.300 -0.245 0.000 2.341 178 Y HA 0.146 4.700 4.550 0.006 0.000 0.340 178 Y C 1.929 177.736 175.900 -0.154 0.000 0.997 178 Y CA 0.028 58.045 58.100 -0.138 0.000 1.149 178 Y CB 0.674 39.109 38.460 -0.042 0.000 1.171 178 Y HN 0.354 nan 8.280 nan 0.000 0.494 179 N N 2.497 121.212 118.700 0.025 0.000 2.080 179 N HA -0.142 4.601 4.740 0.006 0.000 0.189 179 N C -0.612 174.944 175.510 0.077 0.000 1.036 179 N CA 1.039 54.098 53.050 0.016 0.000 0.846 179 N CB 0.033 38.526 38.487 0.010 0.000 1.015 179 N HN 0.645 nan 8.380 nan 0.000 0.423 180 N N 0.312 119.071 118.700 0.099 0.000 2.414 180 N HA 0.350 5.093 4.740 0.006 0.000 0.256 180 N C -0.727 174.845 175.510 0.104 0.000 1.029 180 N CA -0.326 52.784 53.050 0.099 0.000 0.948 180 N CB 1.199 39.735 38.487 0.081 0.000 1.102 180 N HN 0.321 nan 8.380 nan 0.000 0.496 181 I N -1.795 118.850 120.570 0.125 0.000 3.174 181 I HA 0.588 4.762 4.170 0.006 0.000 0.313 181 I C -1.137 175.105 176.117 0.208 0.000 1.155 181 I CA -1.132 60.274 61.300 0.176 0.000 0.977 181 I CB 2.334 40.485 38.000 0.251 0.000 1.248 181 I HN 0.218 nan 8.210 nan 0.000 0.453 182 N N 2.900 121.751 118.700 0.251 0.000 2.564 182 N HA 0.369 5.112 4.740 0.006 0.000 0.248 182 N C 0.548 176.257 175.510 0.332 0.000 0.986 182 N CA -0.667 52.504 53.050 0.203 0.000 0.921 182 N CB 1.331 39.868 38.487 0.083 0.000 1.136 182 N HN 0.877 nan 8.380 nan 0.000 0.509 183 I N 0.210 121.025 120.570 0.408 0.000 2.756 183 I HA -0.072 4.101 4.170 0.006 0.000 0.262 183 I C 0.932 177.235 176.117 0.311 0.000 1.225 183 I CA 0.838 62.467 61.300 0.548 0.000 1.472 183 I CB -0.142 38.141 38.000 0.470 0.000 1.094 183 I HN 0.171 nan 8.210 nan 0.000 0.454 184 T N 0.786 115.421 114.554 0.135 0.000 2.894 184 T HA -0.037 4.317 4.350 0.006 0.000 0.258 184 T C 1.964 176.543 174.700 -0.202 0.000 1.043 184 T CA 1.614 63.711 62.100 -0.004 0.000 1.141 184 T CB -0.087 68.784 68.868 0.005 0.000 0.873 184 T HN 0.662 nan 8.240 nan 0.000 0.449 185 S N -0.205 115.389 115.700 -0.177 0.000 2.517 185 S HA 0.108 4.581 4.470 0.006 0.000 0.214 185 S C 0.602 175.006 174.600 -0.326 0.000 0.991 185 S CA 0.196 58.235 58.200 -0.267 0.000 0.906 185 S CB -0.465 62.655 63.200 -0.132 0.000 0.789 185 S HN 0.732 nan 8.310 nan 0.000 0.513 186 H N -0.488 118.378 119.070 -0.340 0.000 3.415 186 H HA -0.130 4.429 4.556 0.006 0.000 0.213 186 H C 0.860 175.946 175.328 -0.404 0.000 1.091 186 H CA -0.088 55.479 56.048 -0.802 0.000 1.182 186 H CB -1.730 27.580 29.762 -0.753 0.000 1.160 186 H HN 0.636 nan 8.280 nan 0.000 0.319 187 G N 0.696 109.443 108.800 -0.088 0.000 2.634 187 G HA2 0.359 4.322 3.960 0.006 0.000 0.255 187 G HA3 0.359 4.322 3.960 0.006 0.000 0.255 187 G C 0.216 175.080 174.900 -0.061 0.000 1.205 187 G CA 0.154 45.207 45.100 -0.078 0.000 0.884 187 G HN 0.478 nan 8.290 nan 0.000 0.549 188 N N -1.964 116.626 118.700 -0.184 0.000 2.629 188 N HA 0.216 4.960 4.740 0.006 0.000 0.279 188 N C 0.467 175.863 175.510 -0.190 0.000 1.344 188 N CA -0.692 52.191 53.050 -0.280 0.000 0.789 188 N CB 1.423 39.361 38.487 -0.916 0.000 1.508 188 N HN 0.317 nan 8.380 nan 0.000 0.516 189 D N -0.593 119.741 120.400 -0.110 0.000 2.311 189 D HA -0.102 4.541 4.640 0.006 0.000 0.212 189 D C 0.966 177.259 176.300 -0.011 0.000 0.972 189 D CA 1.772 55.764 54.000 -0.014 0.000 0.887 189 D CB -0.540 40.294 40.800 0.057 0.000 0.915 189 D HN 0.963 nan 8.370 nan 0.000 0.497 190 G N 0.112 108.883 108.800 -0.049 0.000 2.162 190 G HA2 -0.256 3.707 3.960 0.006 0.000 0.260 190 G HA3 -0.256 3.707 3.960 0.006 0.000 0.260 190 G C 0.503 175.466 174.900 0.104 0.000 0.976 190 G CA 0.668 45.777 45.100 0.015 0.000 0.655 190 G HN 0.737 nan 8.290 nan 0.000 0.533 191 A N 0.027 122.942 122.820 0.159 0.000 2.483 191 A HA 0.633 4.956 4.320 0.006 0.000 0.238 191 A C 1.631 179.284 177.584 0.115 0.000 1.070 191 A CA 1.539 53.647 52.037 0.117 0.000 0.770 191 A CB 0.312 19.373 19.000 0.102 0.000 1.008 191 A HN 1.555 nan 8.150 nan 0.000 0.497 192 T N -1.617 112.952 114.554 0.024 0.000 3.044 192 T HA 0.282 4.636 4.350 0.006 0.000 0.250 192 T C 0.652 175.296 174.700 -0.093 0.000 1.081 192 T CA 0.916 63.003 62.100 -0.022 0.000 1.040 192 T CB -0.537 68.317 68.868 -0.024 0.000 0.962 192 T HN 1.240 nan 8.240 nan 0.000 0.506 193 T N -0.609 113.886 114.554 -0.099 0.000 2.838 193 T HA 0.686 5.039 4.350 0.006 0.000 0.292 193 T C -1.629 172.973 174.700 -0.164 0.000 1.113 193 T CA -0.966 61.041 62.100 -0.155 0.000 1.008 193 T CB 2.014 70.800 68.868 -0.136 0.000 1.259 193 T HN 0.086 nan 8.240 nan 0.000 0.520 194 N N -0.995 117.577 118.700 -0.213 0.000 2.260 194 N HA 0.615 5.358 4.740 0.006 0.000 0.293 194 N C 0.045 175.418 175.510 -0.227 0.000 1.058 194 N CA -0.188 52.737 53.050 -0.208 0.000 0.824 194 N CB 2.045 40.383 38.487 -0.248 0.000 1.551 194 N HN 1.119 nan 8.380 nan 0.000 0.475 195 G N 1.652 110.335 108.800 -0.196 0.000 2.614 195 G HA2 0.096 4.059 3.960 0.006 0.000 0.239 195 G HA3 0.096 4.059 3.960 0.006 0.000 0.239 195 G C 1.175 175.928 174.900 -0.246 0.000 1.240 195 G CA -0.409 44.570 45.100 -0.202 0.000 0.842 195 G HN 0.650 nan 8.290 nan 0.000 0.584 196 L N 1.432 122.517 121.223 -0.231 0.000 1.944 196 L HA -0.201 4.142 4.340 0.006 0.000 0.218 196 L C 3.182 179.906 176.870 -0.243 0.000 1.075 196 L CA 2.230 56.903 54.840 -0.279 0.000 0.767 196 L CB -0.526 41.422 42.059 -0.185 0.000 0.890 196 L HN 0.644 nan 8.230 nan 0.000 0.434 197 A N -0.446 122.260 122.820 -0.190 0.000 1.883 197 A HA -0.220 4.103 4.320 0.006 0.000 0.217 197 A C 2.123 179.513 177.584 -0.323 0.000 1.186 197 A CA 2.314 54.225 52.037 -0.211 0.000 0.624 197 A CB -1.192 17.641 19.000 -0.278 0.000 0.822 197 A HN 0.528 nan 8.150 nan 0.000 0.444 198 V N -3.006 116.644 119.914 -0.440 0.000 2.720 198 V HA -0.143 3.981 4.120 0.006 0.000 0.256 198 V C 1.949 177.964 176.094 -0.131 0.000 1.082 198 V CA 2.573 64.644 62.300 -0.382 0.000 1.101 198 V CB -1.440 30.195 31.823 -0.314 0.000 0.693 198 V HN 0.432 nan 8.190 nan 0.000 0.479 199 T N 0.895 115.357 114.554 -0.153 0.000 3.004 199 T HA 0.226 4.579 4.350 0.006 0.000 0.243 199 T C 1.607 176.303 174.700 -0.007 0.000 1.020 199 T CA 1.032 63.066 62.100 -0.110 0.000 1.145 199 T CB -0.196 68.559 68.868 -0.189 0.000 0.876 199 T HN 0.634 nan 8.240 nan 0.000 0.449 200 G N 1.085 109.891 108.800 0.011 0.000 3.383 200 G HA2 0.205 4.169 3.960 0.006 0.000 0.251 200 G HA3 0.205 4.169 3.960 0.006 0.000 0.251 200 G C 0.334 175.344 174.900 0.184 0.000 1.203 200 G CA 0.027 45.257 45.100 0.216 0.000 0.852 200 G HN 0.404 nan 8.290 nan 0.000 0.531 201 T N 0.690 115.288 114.554 0.073 0.000 3.533 201 T HA 0.343 4.697 4.350 0.006 0.000 0.275 201 T C 1.089 175.874 174.700 0.142 0.000 1.000 201 T CA -0.275 61.741 62.100 -0.140 0.000 1.015 201 T CB 0.171 68.942 68.868 -0.162 0.000 1.153 201 T HN 0.146 nan 8.240 nan 0.000 0.504 202 L N -0.139 121.250 121.223 0.276 0.000 2.758 202 L HA 0.136 4.480 4.340 0.006 0.000 0.234 202 L C 2.562 179.674 176.870 0.403 0.000 1.049 202 L CA 0.046 55.093 54.840 0.345 0.000 0.908 202 L CB -0.302 41.837 42.059 0.133 0.000 1.362 202 L HN 0.260 nan 8.230 nan 0.000 0.499 203 V N -1.081 119.019 119.914 0.311 0.000 2.317 203 V HA -0.348 3.775 4.120 0.006 0.000 0.251 203 V C 2.214 178.366 176.094 0.097 0.000 1.065 203 V CA 1.973 64.405 62.300 0.221 0.000 1.049 203 V CB -0.867 31.081 31.823 0.208 0.000 0.651 203 V HN 0.411 nan 8.190 nan 0.000 0.450 204 L N 0.842 122.115 121.223 0.083 0.000 1.955 204 L HA -0.184 4.159 4.340 0.006 0.000 0.213 204 L C 3.195 179.965 176.870 -0.167 0.000 1.072 204 L CA 2.640 57.336 54.840 -0.240 0.000 0.755 204 L CB -0.481 41.285 42.059 -0.488 0.000 0.888 204 L HN 0.566 nan 8.230 nan 0.000 0.432 205 E N -1.106 119.130 120.200 0.060 0.000 2.208 205 E HA -0.226 4.128 4.350 0.006 0.000 0.193 205 E C 1.913 178.484 176.600 -0.048 0.000 0.988 205 E CA 1.021 57.419 56.400 -0.004 0.000 0.828 205 E CB -0.548 29.177 29.700 0.041 0.000 0.763 205 E HN 0.596 nan 8.360 nan 0.000 0.478 206 W N 2.270 123.549 121.300 -0.036 0.000 2.441 206 W HA 0.008 4.672 4.660 0.006 0.000 0.302 206 W C 2.521 179.030 176.519 -0.017 0.000 1.191 206 W CA 1.653 58.983 57.345 -0.026 0.000 1.327 206 W CB -0.757 28.716 29.460 0.022 0.000 1.128 206 W HN -0.019 nan 8.180 nan 0.000 0.522 207 T N 0.144 114.803 114.554 0.176 0.000 2.833 207 T HA -0.225 4.129 4.350 0.006 0.000 0.269 207 T C 1.758 176.478 174.700 0.034 0.000 1.054 207 T CA 1.624 63.789 62.100 0.109 0.000 1.135 207 T CB -0.221 68.683 68.868 0.060 0.000 0.869 207 T HN -0.096 nan 8.240 nan 0.000 0.466 208 R N 0.919 121.355 120.500 -0.107 0.000 2.115 208 R HA 0.089 4.433 4.340 0.006 0.000 0.230 208 R C 2.070 178.351 176.300 -0.032 0.000 1.111 208 R CA 0.895 56.939 56.100 -0.093 0.000 0.976 208 R CB -0.932 29.253 30.300 -0.192 0.000 0.870 208 R HN 0.323 nan 8.270 nan 0.000 0.445 209 L N -0.048 121.119 121.223 -0.094 0.000 2.093 209 L HA 0.018 4.362 4.340 0.006 0.000 0.208 209 L C 1.813 178.699 176.870 0.027 0.000 1.085 209 L CA 1.707 56.454 54.840 -0.155 0.000 0.755 209 L CB -0.556 41.241 42.059 -0.436 0.000 0.904 209 L HN 0.133 nan 8.230 nan 0.000 0.435 210 S N -0.291 115.494 115.700 0.141 0.000 2.355 210 S HA -0.158 4.315 4.470 0.006 0.000 0.222 210 S C 1.516 176.182 174.600 0.110 0.000 1.031 210 S CA 1.332 59.641 58.200 0.182 0.000 0.993 210 S CB -0.416 62.885 63.200 0.169 0.000 0.859 210 S HN 0.514 nan 8.310 nan 0.000 0.453 211 D N 1.265 121.732 120.400 0.113 0.000 2.218 211 D HA -0.012 4.631 4.640 0.006 0.000 0.204 211 D C 1.543 177.889 176.300 0.077 0.000 0.976 211 D CA 0.735 54.800 54.000 0.107 0.000 0.853 211 D CB -0.154 40.751 40.800 0.174 0.000 0.939 211 D HN 0.338 nan 8.370 nan 0.000 0.481 212 L N -0.043 121.216 121.223 0.060 0.000 2.513 212 L HA 0.046 4.389 4.340 0.006 0.000 0.222 212 L C 2.144 179.024 176.870 0.016 0.000 1.096 212 L CA 0.831 55.697 54.840 0.045 0.000 0.857 212 L CB 0.060 42.133 42.059 0.024 0.000 1.026 212 L HN 0.082 nan 8.230 nan 0.000 0.469 213 T N -5.196 109.373 114.554 0.025 0.000 3.042 213 T HA 0.272 4.625 4.350 0.006 0.000 0.245 213 T C 1.545 176.264 174.700 0.032 0.000 1.029 213 T CA 0.712 62.829 62.100 0.027 0.000 1.120 213 T CB 0.875 69.789 68.868 0.076 0.000 0.917 213 T HN 0.292 nan 8.240 nan 0.000 0.467 214 G N 1.506 110.330 108.800 0.040 0.000 2.232 214 G HA2 -0.202 3.761 3.960 0.006 0.000 0.226 214 G HA3 -0.202 3.761 3.960 0.006 0.000 0.226 214 G C -0.114 174.789 174.900 0.005 0.000 0.996 214 G CA 0.064 45.177 45.100 0.021 0.000 0.626 214 G HN 0.717 nan 8.290 nan 0.000 0.509 215 D N 1.578 121.979 120.400 0.002 0.000 2.359 215 D HA 0.351 4.995 4.640 0.006 0.000 0.250 215 D C 1.452 177.694 176.300 -0.097 0.000 1.264 215 D CA -0.119 53.832 54.000 -0.081 0.000 0.911 215 D CB 0.208 40.914 40.800 -0.155 0.000 1.056 215 D HN 0.536 nan 8.370 nan 0.000 0.499 216 E N 2.391 122.548 120.200 -0.072 0.000 2.463 216 E HA -0.189 4.165 4.350 0.006 0.000 0.201 216 E C 1.358 177.909 176.600 -0.082 0.000 1.045 216 E CA 0.250 56.625 56.400 -0.041 0.000 0.872 216 E CB 0.301 29.985 29.700 -0.026 0.000 0.797 216 E HN 0.674 nan 8.360 nan 0.000 0.538 217 E N 0.583 120.655 120.200 -0.213 0.000 2.033 217 E HA -0.260 4.094 4.350 0.006 0.000 0.199 217 E C 1.422 177.929 176.600 -0.155 0.000 1.011 217 E CA 1.494 57.739 56.400 -0.259 0.000 0.815 217 E CB -0.132 29.298 29.700 -0.451 0.000 0.755 217 E HN 0.305 nan 8.360 nan 0.000 0.451 218 Y N 0.322 120.666 120.300 0.073 0.000 2.151 218 Y HA -0.207 4.347 4.550 0.006 0.000 0.284 218 Y C 2.402 178.412 175.900 0.182 0.000 1.166 218 Y CA 1.107 59.329 58.100 0.204 0.000 1.163 218 Y CB -1.106 37.419 38.460 0.109 0.000 0.974 218 Y HN 0.209 nan 8.280 nan 0.000 0.511 219 A N 0.240 123.202 122.820 0.236 0.000 1.898 219 A HA -0.164 4.160 4.320 0.006 0.000 0.216 219 A C 2.216 179.849 177.584 0.082 0.000 1.181 219 A CA 1.586 53.727 52.037 0.174 0.000 0.620 219 A CB -0.497 18.596 19.000 0.155 0.000 0.819 219 A HN 0.422 nan 8.150 nan 0.000 0.442 220 K N -0.223 120.192 120.400 0.025 0.000 2.057 220 K HA -0.052 4.272 4.320 0.006 0.000 0.207 220 K C 1.870 178.419 176.600 -0.084 0.000 1.049 220 K CA 1.308 57.587 56.287 -0.014 0.000 0.931 220 K CB -0.440 32.044 32.500 -0.027 0.000 0.714 220 K HN 0.446 nan 8.250 nan 0.000 0.440 221 L N 1.110 122.219 121.223 -0.191 0.000 1.970 221 L HA -0.261 4.083 4.340 0.006 0.000 0.212 221 L C 2.777 179.287 176.870 -0.600 0.000 1.071 221 L CA 1.852 56.407 54.840 -0.476 0.000 0.751 221 L CB -0.850 40.725 42.059 -0.808 0.000 0.889 221 L HN 0.286 nan 8.230 nan 0.000 0.432 222 S N -0.665 114.675 115.700 -0.600 0.000 2.356 222 S HA -0.256 4.218 4.470 0.006 0.000 0.223 222 S C 1.868 176.466 174.600 -0.003 0.000 1.032 222 S CA 1.136 59.148 58.200 -0.315 0.000 1.005 222 S CB -0.650 62.445 63.200 -0.175 0.000 0.867 222 S HN 0.453 nan 8.310 nan 0.000 0.449 223 Q N 0.986 120.820 119.800 0.057 0.000 2.170 223 Q HA -0.103 4.241 4.340 0.006 0.000 0.203 223 Q C 2.181 178.243 176.000 0.104 0.000 0.976 223 Q CA 1.484 57.384 55.803 0.162 0.000 0.858 223 Q CB -0.266 28.595 28.738 0.204 0.000 0.907 223 Q HN 0.532 nan 8.270 nan 0.000 0.433 224 K N 1.321 121.743 120.400 0.036 0.000 2.032 224 K HA -0.151 4.173 4.320 0.006 0.000 0.209 224 K C 1.889 178.529 176.600 0.068 0.000 1.048 224 K CA 1.595 57.891 56.287 0.015 0.000 0.927 224 K CB -0.535 31.979 32.500 0.023 0.000 0.712 224 K HN 0.168 nan 8.250 nan 0.000 0.441 225 A N 0.481 123.393 122.820 0.154 0.000 1.902 225 A HA -0.195 4.128 4.320 0.006 0.000 0.217 225 A C 2.166 179.865 177.584 0.191 0.000 1.181 225 A CA 2.081 54.258 52.037 0.234 0.000 0.623 225 A CB -0.787 18.357 19.000 0.240 0.000 0.818 225 A HN 0.540 nan 8.150 nan 0.000 0.443 226 E N 0.793 121.087 120.200 0.157 0.000 2.110 226 E HA -0.176 4.178 4.350 0.006 0.000 0.193 226 E C 2.168 178.823 176.600 0.091 0.000 0.988 226 E CA 1.832 58.329 56.400 0.163 0.000 0.804 226 E CB -0.345 29.506 29.700 0.251 0.000 0.745 226 E HN 0.703 nan 8.360 nan 0.000 0.458 227 S N -0.481 115.229 115.700 0.016 0.000 2.378 227 S HA -0.303 4.171 4.470 0.006 0.000 0.229 227 S C 1.975 176.510 174.600 -0.109 0.000 1.052 227 S CA 1.644 59.783 58.200 -0.102 0.000 1.084 227 S CB -1.186 61.863 63.200 -0.251 0.000 0.950 227 S HN 0.436 nan 8.310 nan 0.000 0.440 228 Y N 2.256 122.580 120.300 0.039 0.000 2.315 228 Y HA 0.036 4.589 4.550 0.006 0.000 0.288 228 Y C 2.315 178.288 175.900 0.123 0.000 1.154 228 Y CA 0.905 59.035 58.100 0.050 0.000 1.229 228 Y CB -0.630 37.818 38.460 -0.021 0.000 0.980 228 Y HN 0.252 nan 8.280 nan 0.000 0.540 229 L N -1.145 120.200 121.223 0.204 0.000 2.179 229 L HA -0.133 4.210 4.340 0.006 0.000 0.208 229 L C 1.959 178.938 176.870 0.182 0.000 1.096 229 L CA 0.745 55.694 54.840 0.183 0.000 0.779 229 L CB -0.473 41.575 42.059 -0.017 0.000 0.922 229 L HN 0.244 nan 8.230 nan 0.000 0.443 230 L N -0.510 120.773 121.223 0.100 0.000 2.240 230 L HA -0.060 4.284 4.340 0.006 0.000 0.211 230 L C 0.848 177.740 176.870 0.036 0.000 1.106 230 L CA 0.998 55.856 54.840 0.030 0.000 0.793 230 L CB -0.128 41.886 42.059 -0.075 0.000 0.927 230 L HN 0.120 nan 8.230 nan 0.000 0.446 231 K N 1.567 122.000 120.400 0.055 0.000 2.533 231 K HA 0.264 4.588 4.320 0.006 0.000 0.207 231 K C -2.364 174.289 176.600 0.089 0.000 1.052 231 K CA -1.715 54.601 56.287 0.048 0.000 1.030 231 K CB 0.987 33.507 32.500 0.032 0.000 1.522 231 K HN -0.093 nan 8.250 nan 0.000 0.543 232 P HA -0.031 nan 4.420 nan 0.000 0.265 232 P C -0.919 176.360 177.300 -0.036 0.000 1.222 232 P CA 0.204 63.242 63.100 -0.103 0.000 0.767 232 P CB 0.750 32.195 31.700 -0.425 0.000 0.801 233 Q N 4.740 124.604 119.800 0.107 0.000 2.323 233 Q HA 0.408 4.751 4.340 0.006 0.000 0.271 233 Q C -2.420 173.666 176.000 0.144 0.000 1.048 233 Q CA -2.280 53.579 55.803 0.093 0.000 0.792 233 Q CB 3.049 31.855 28.738 0.113 0.000 1.280 233 Q HN 0.401 nan 8.270 nan 0.000 0.441 234 P HA -0.046 nan 4.420 nan 0.000 0.274 234 P C 0.475 177.755 177.300 -0.033 0.000 1.237 234 P CA -0.002 63.108 63.100 0.017 0.000 0.793 234 P CB 1.061 32.768 31.700 0.011 0.000 0.977 235 S N 0.881 116.559 115.700 -0.036 0.000 2.402 235 S HA -0.205 4.269 4.470 0.006 0.000 0.233 235 S C 1.898 176.448 174.600 -0.084 0.000 1.030 235 S CA 1.824 59.987 58.200 -0.061 0.000 1.003 235 S CB -1.746 61.429 63.200 -0.043 0.000 0.813 235 S HN 0.633 nan 8.310 nan 0.000 0.477 236 S N 1.636 117.296 115.700 -0.066 0.000 2.419 236 S HA -0.031 4.442 4.470 0.006 0.000 0.233 236 S C 1.774 176.320 174.600 -0.089 0.000 1.016 236 S CA 1.092 59.248 58.200 -0.072 0.000 0.974 236 S CB -0.935 62.236 63.200 -0.047 0.000 0.786 236 S HN 0.493 nan 8.310 nan 0.000 0.492 237 S N 1.148 116.784 115.700 -0.108 0.000 2.603 237 S HA 0.077 4.551 4.470 0.006 0.000 0.229 237 S C 0.668 175.122 174.600 -0.243 0.000 0.972 237 S CA 0.330 58.436 58.200 -0.158 0.000 0.935 237 S CB -0.225 62.857 63.200 -0.197 0.000 0.769 237 S HN 0.657 nan 8.310 nan 0.000 0.536 238 E N 1.044 121.127 120.200 -0.195 0.000 2.969 238 E HA 0.198 4.551 4.350 0.006 0.000 0.213 238 E C -2.177 174.337 176.600 -0.143 0.000 1.107 238 E CA -2.212 54.092 56.400 -0.160 0.000 1.007 238 E CB 0.653 30.259 29.700 -0.156 0.000 1.326 238 E HN 0.056 nan 8.360 nan 0.000 0.432 239 P HA -0.138 nan 4.420 nan 0.000 0.218 239 P C -0.578 176.141 177.300 -0.968 0.000 1.150 239 P CA 1.403 64.241 63.100 -0.437 0.000 0.841 239 P CB 0.110 31.742 31.700 -0.113 0.000 0.784 240 F N -4.708 115.183 119.950 -0.098 0.000 2.662 240 F HA 0.417 4.947 4.527 0.006 0.000 0.312 240 F C -2.562 173.210 175.800 -0.047 0.000 1.113 240 F CA -3.093 54.831 58.000 -0.127 0.000 0.951 240 F CB 0.264 39.134 39.000 -0.217 0.000 1.344 240 F HN -0.490 nan 8.300 nan 0.000 0.462 241 P HA 0.231 nan 4.420 nan 0.000 0.265 241 P C 0.613 177.990 177.300 0.128 0.000 1.222 241 P CA 1.331 64.496 63.100 0.108 0.000 0.767 241 P CB 0.377 32.134 31.700 0.096 0.000 0.801 242 G N 2.813 111.679 108.800 0.109 0.000 2.258 242 G HA2 -0.232 3.732 3.960 0.006 0.000 0.233 242 G HA3 -0.232 3.732 3.960 0.006 0.000 0.233 242 G C -0.233 174.815 174.900 0.248 0.000 1.006 242 G CA -0.494 44.690 45.100 0.140 0.000 0.620 242 G HN 0.444 nan 8.290 nan 0.000 0.511 243 L N 2.660 124.039 121.223 0.260 0.000 2.288 243 L HA 0.594 4.937 4.340 0.006 0.000 0.283 243 L C 1.211 178.201 176.870 0.199 0.000 1.072 243 L CA -0.501 54.543 54.840 0.339 0.000 0.862 243 L CB 0.734 43.009 42.059 0.359 0.000 1.245 243 L HN 0.499 nan 8.230 nan 0.000 0.432 244 V N 0.499 120.500 119.914 0.145 0.000 3.613 244 V HA 0.929 5.052 4.120 0.006 0.000 0.283 244 V C 0.811 176.898 176.094 -0.011 0.000 1.052 244 V CA -0.325 61.880 62.300 -0.158 0.000 0.937 244 V CB 0.327 31.902 31.823 -0.413 0.000 1.241 244 V HN 0.591 nan 8.190 nan 0.000 0.429 245 G N -0.637 108.129 108.800 -0.057 0.000 2.543 245 G HA2 0.459 4.423 3.960 0.006 0.000 0.290 245 G HA3 0.459 4.423 3.960 0.006 0.000 0.290 245 G C 0.473 175.562 174.900 0.314 0.000 1.310 245 G CA 0.098 45.355 45.100 0.262 0.000 1.025 245 G HN 0.864 nan 8.290 nan 0.000 0.502 246 S N -0.994 114.811 115.700 0.175 0.000 2.511 246 S HA 0.228 4.701 4.470 0.006 0.000 0.214 246 S C 0.799 175.365 174.600 -0.057 0.000 0.997 246 S CA 0.310 58.543 58.200 0.055 0.000 0.908 246 S CB 0.158 63.381 63.200 0.038 0.000 0.803 246 S HN 0.898 nan 8.310 nan 0.000 0.504 247 S N 0.800 116.449 115.700 -0.085 0.000 2.549 247 S HA 0.808 5.282 4.470 0.006 0.000 0.280 247 S C -1.213 173.149 174.600 -0.396 0.000 1.109 247 S CA -0.847 57.228 58.200 -0.210 0.000 0.905 247 S CB 1.436 64.558 63.200 -0.130 0.000 1.081 247 S HN 0.018 nan 8.310 nan 0.000 0.477 248 I N 1.848 122.146 120.570 -0.453 0.000 2.545 248 I HA 0.370 4.543 4.170 0.006 0.000 0.292 248 I C -0.215 175.680 176.117 -0.370 0.000 1.040 248 I CA -0.646 60.321 61.300 -0.554 0.000 1.068 248 I CB 1.796 39.393 38.000 -0.671 0.000 1.251 248 I HN 0.733 nan 8.210 nan 0.000 0.424 249 N N 5.672 124.178 118.700 -0.323 0.000 2.452 249 N HA 0.248 4.992 4.740 0.006 0.000 0.266 249 N C 1.038 176.365 175.510 -0.306 0.000 1.175 249 N CA -0.273 52.624 53.050 -0.255 0.000 0.945 249 N CB 1.157 39.529 38.487 -0.192 0.000 1.063 249 N HN 0.585 nan 8.380 nan 0.000 0.472 250 I N 1.704 122.097 120.570 -0.296 0.000 2.700 250 I HA -0.262 3.912 4.170 0.006 0.000 0.261 250 I C 1.530 177.474 176.117 -0.289 0.000 1.219 250 I CA 1.172 62.258 61.300 -0.357 0.000 1.463 250 I CB -0.291 37.413 38.000 -0.492 0.000 1.092 250 I HN 0.606 nan 8.210 nan 0.000 0.452 251 N N 0.036 118.606 118.700 -0.217 0.000 2.258 251 N HA -0.091 4.652 4.740 0.006 0.000 0.183 251 N C 1.194 176.600 175.510 -0.174 0.000 1.029 251 N CA 0.689 53.647 53.050 -0.154 0.000 0.857 251 N CB 0.226 38.655 38.487 -0.096 0.000 1.008 251 N HN 0.255 nan 8.380 nan 0.000 0.433 252 D N -0.326 119.957 120.400 -0.195 0.000 2.128 252 D HA 0.021 4.665 4.640 0.006 0.000 0.213 252 D C 1.287 177.352 176.300 -0.392 0.000 0.983 252 D CA 1.593 55.474 54.000 -0.198 0.000 0.889 252 D CB -0.049 40.668 40.800 -0.138 0.000 1.018 252 D HN 0.416 nan 8.370 nan 0.000 0.448 253 G N 0.396 108.903 108.800 -0.488 0.000 2.276 253 G HA2 -0.145 3.819 3.960 0.006 0.000 0.177 253 G HA3 -0.145 3.819 3.960 0.006 0.000 0.177 253 G C 0.060 174.723 174.900 -0.395 0.000 1.017 253 G CA -0.388 44.182 45.100 -0.882 0.000 0.750 253 G HN 0.248 nan 8.290 nan 0.000 0.506 254 Q N -0.735 118.937 119.800 -0.214 0.000 2.185 254 Q HA 0.703 5.046 4.340 0.006 0.000 0.225 254 Q C -0.636 175.314 176.000 -0.084 0.000 0.983 254 Q CA -0.711 55.088 55.803 -0.005 0.000 0.950 254 Q CB 0.971 29.721 28.738 0.021 0.000 1.176 254 Q HN 0.150 nan 8.270 nan 0.000 0.510 255 F N 0.206 120.105 119.950 -0.084 0.000 2.405 255 F HA 0.287 4.817 4.527 0.006 0.000 0.355 255 F C 0.775 176.530 175.800 -0.075 0.000 1.121 255 F CA -0.501 57.447 58.000 -0.087 0.000 1.112 255 F CB 1.060 40.016 39.000 -0.074 0.000 1.126 255 F HN 0.694 nan 8.300 nan 0.000 0.481 256 A N 2.122 124.949 122.820 0.011 0.000 2.066 256 A HA -0.007 4.317 4.320 0.006 0.000 0.218 256 A C 0.675 178.271 177.584 0.020 0.000 1.157 256 A CA 1.293 53.326 52.037 -0.008 0.000 0.670 256 A CB -0.666 18.301 19.000 -0.056 0.000 0.804 256 A HN 0.759 nan 8.150 nan 0.000 0.453 257 D N -2.745 117.691 120.400 0.059 0.000 2.744 257 D HA 0.324 4.968 4.640 0.006 0.000 0.304 257 D C -0.434 175.901 176.300 0.058 0.000 1.179 257 D CA 0.278 54.301 54.000 0.038 0.000 1.024 257 D CB 0.760 41.568 40.800 0.014 0.000 1.453 257 D HN 0.117 nan 8.370 nan 0.000 0.529 258 S N -1.151 114.557 115.700 0.012 0.000 2.751 258 S HA 0.213 4.686 4.470 0.006 0.000 0.247 258 S C 0.232 174.832 174.600 0.000 0.000 1.103 258 S CA -0.793 57.408 58.200 0.002 0.000 1.090 258 S CB -0.011 63.167 63.200 -0.036 0.000 0.928 258 S HN 0.474 nan 8.310 nan 0.000 0.502 259 R N 1.201 121.714 120.500 0.022 0.000 2.229 259 R HA 0.631 4.975 4.340 0.006 0.000 0.328 259 R C -1.352 175.013 176.300 0.108 0.000 1.009 259 R CA -0.280 55.834 56.100 0.022 0.000 0.864 259 R CB 1.283 31.585 30.300 0.004 0.000 1.085 259 R HN 0.299 nan 8.270 nan 0.000 0.453 260 V N 4.288 124.304 119.914 0.170 0.000 2.680 260 V HA 0.737 4.860 4.120 0.006 0.000 0.309 260 V C -1.155 175.081 176.094 0.237 0.000 1.052 260 V CA 0.059 62.502 62.300 0.238 0.000 0.908 260 V CB 2.052 34.066 31.823 0.319 0.000 1.001 260 V HN 1.086 nan 8.190 nan 0.000 0.431 261 S N 4.293 120.137 115.700 0.239 0.000 2.645 261 S HA 0.366 4.840 4.470 0.006 0.000 0.268 261 S C -1.318 173.459 174.600 0.295 0.000 1.110 261 S CA -0.600 57.775 58.200 0.292 0.000 0.823 261 S CB 0.710 64.036 63.200 0.211 0.000 1.091 261 S HN 0.660 nan 8.310 nan 0.000 0.466 262 W N 1.649 122.988 121.300 0.065 0.000 3.123 262 W HA 0.452 5.115 4.660 0.006 0.000 0.383 262 W C 0.418 177.089 176.519 0.254 0.000 1.102 262 W CA -0.671 56.767 57.345 0.155 0.000 1.865 262 W CB -0.336 29.206 29.460 0.136 0.000 1.111 262 W HN 0.536 nan 8.180 nan 0.000 0.621 263 N N 0.137 119.034 118.700 0.327 0.000 2.364 263 N HA 0.249 4.992 4.740 0.006 0.000 0.264 263 N C 0.773 176.376 175.510 0.156 0.000 1.263 263 N CA 0.115 53.293 53.050 0.213 0.000 0.959 263 N CB -0.059 38.492 38.487 0.107 0.000 1.204 263 N HN -0.030 nan 8.380 nan 0.000 0.550 264 G N -1.912 106.948 108.800 0.099 0.000 2.391 264 G HA2 0.307 4.271 3.960 0.006 0.000 0.234 264 G HA3 0.307 4.271 3.960 0.006 0.000 0.234 264 G C 1.016 175.923 174.900 0.012 0.000 1.284 264 G CA 0.411 45.539 45.100 0.047 0.000 0.873 264 G HN 0.821 nan 8.290 nan 0.000 0.549 265 G N 1.531 110.301 108.800 -0.051 0.000 2.234 265 G HA2 -0.244 3.719 3.960 0.006 0.000 0.235 265 G HA3 -0.244 3.719 3.960 0.006 0.000 0.235 265 G C 0.639 175.502 174.900 -0.061 0.000 0.997 265 G CA 0.977 46.025 45.100 -0.088 0.000 0.623 265 G HN 0.686 nan 8.290 nan 0.000 0.514 266 D N 0.035 120.447 120.400 0.021 0.000 2.559 266 D HA 0.153 4.796 4.640 0.006 0.000 0.296 266 D C 1.905 178.316 176.300 0.185 0.000 1.118 266 D CA 0.827 54.897 54.000 0.118 0.000 0.967 266 D CB -0.376 40.540 40.800 0.194 0.000 1.607 266 D HN 0.313 nan 8.370 nan 0.000 0.493 267 D N 1.257 121.751 120.400 0.156 0.000 2.797 267 D HA -0.325 4.319 4.640 0.006 0.000 0.222 267 D C 1.796 178.030 176.300 -0.111 0.000 1.070 267 D CA 2.336 56.393 54.000 0.096 0.000 0.926 267 D CB -1.126 39.634 40.800 -0.066 0.000 1.136 267 D HN 0.110 nan 8.370 nan 0.000 0.487 268 S N -0.942 114.605 115.700 -0.255 0.000 2.409 268 S HA -0.247 4.227 4.470 0.006 0.000 0.237 268 S C 1.554 176.106 174.600 -0.080 0.000 1.060 268 S CA 1.593 59.652 58.200 -0.235 0.000 1.052 268 S CB -0.847 62.249 63.200 -0.174 0.000 0.871 268 S HN 0.406 nan 8.310 nan 0.000 0.465 269 F N 1.328 121.200 119.950 -0.130 0.000 2.043 269 F HA -0.181 4.349 4.527 0.006 0.000 0.297 269 F C 1.788 177.528 175.800 -0.099 0.000 1.121 269 F CA 1.863 59.772 58.000 -0.152 0.000 1.199 269 F CB -1.216 37.623 39.000 -0.268 0.000 0.968 269 F HN 0.297 nan 8.300 nan 0.000 0.478 270 Y N 0.730 120.829 120.300 -0.335 0.000 2.207 270 Y HA -0.220 4.333 4.550 0.006 0.000 0.287 270 Y C 2.694 178.622 175.900 0.047 0.000 1.156 270 Y CA 1.779 59.650 58.100 -0.382 0.000 1.182 270 Y CB -1.067 36.963 38.460 -0.717 0.000 0.979 270 Y HN 0.307 nan 8.280 nan 0.000 0.521 271 E N -0.481 119.901 120.200 0.304 0.000 2.038 271 E HA -0.251 4.102 4.350 0.006 0.000 0.195 271 E C 1.594 178.390 176.600 0.325 0.000 1.000 271 E CA 1.486 58.132 56.400 0.411 0.000 0.803 271 E CB -0.338 29.546 29.700 0.306 0.000 0.750 271 E HN 0.478 nan 8.360 nan 0.000 0.448 272 Y N 0.093 120.404 120.300 0.017 0.000 2.497 272 Y HA -0.103 4.451 4.550 0.006 0.000 0.292 272 Y C 1.965 177.849 175.900 -0.026 0.000 1.137 272 Y CA 0.272 58.373 58.100 0.001 0.000 1.285 272 Y CB -0.222 38.261 38.460 0.038 0.000 0.991 272 Y HN 0.154 nan 8.280 nan 0.000 0.556 273 L N -0.627 120.626 121.223 0.051 0.000 1.994 273 L HA -0.194 4.150 4.340 0.006 0.000 0.208 273 L C 2.291 179.177 176.870 0.027 0.000 1.071 273 L CA 1.485 56.356 54.840 0.051 0.000 0.745 273 L CB -1.009 41.039 42.059 -0.018 0.000 0.892 273 L HN 0.183 nan 8.230 nan 0.000 0.431 274 I N -1.091 119.284 120.570 -0.325 0.000 2.500 274 I HA -0.185 3.989 4.170 0.006 0.000 0.252 274 I C 2.266 178.259 176.117 -0.207 0.000 1.142 274 I CA 1.336 62.298 61.300 -0.564 0.000 1.451 274 I CB -0.396 36.650 38.000 -1.591 0.000 1.093 274 I HN 0.170 nan 8.210 nan 0.000 0.430 275 K N -0.515 119.795 120.400 -0.150 0.000 2.148 275 K HA -0.091 4.233 4.320 0.006 0.000 0.204 275 K C 1.925 178.458 176.600 -0.112 0.000 1.050 275 K CA 1.111 57.339 56.287 -0.098 0.000 0.942 275 K CB -0.163 32.261 32.500 -0.126 0.000 0.724 275 K HN 0.271 nan 8.250 nan 0.000 0.446 276 M N -0.358 119.149 119.600 -0.155 0.000 2.229 276 M HA -0.141 4.342 4.480 0.006 0.000 0.264 276 M C 1.966 178.199 176.300 -0.113 0.000 1.063 276 M CA 1.341 56.431 55.300 -0.349 0.000 1.114 276 M CB -0.726 31.468 32.600 -0.676 0.000 1.387 276 M HN 0.130 nan 8.290 nan 0.000 0.420 277 Y N 0.717 120.983 120.300 -0.057 0.000 2.293 277 Y HA -0.123 4.430 4.550 0.006 0.000 0.291 277 Y C 2.083 178.004 175.900 0.035 0.000 1.137 277 Y CA 1.179 59.308 58.100 0.050 0.000 1.202 277 Y CB -0.242 38.236 38.460 0.030 0.000 0.990 277 Y HN -0.051 nan 8.280 nan 0.000 0.537 278 V N -0.499 119.383 119.914 -0.054 0.000 2.719 278 V HA -0.228 3.895 4.120 0.006 0.000 0.252 278 V C 1.926 177.973 176.094 -0.078 0.000 1.065 278 V CA 1.701 63.940 62.300 -0.102 0.000 1.086 278 V CB -1.025 30.804 31.823 0.010 0.000 0.700 278 V HN 0.516 nan 8.190 nan 0.000 0.467 279 Y N 1.071 121.283 120.300 -0.146 0.000 2.200 279 Y HA -0.077 4.476 4.550 0.006 0.000 0.290 279 Y C 1.119 176.979 175.900 -0.066 0.000 1.137 279 Y CA 1.779 59.802 58.100 -0.128 0.000 1.163 279 Y CB 0.439 38.782 38.460 -0.196 0.000 0.988 279 Y HN 0.303 nan 8.280 nan 0.000 0.518 280 D N -0.721 119.652 120.400 -0.046 0.000 2.318 280 D HA 0.123 4.767 4.640 0.006 0.000 0.233 280 D C -2.393 173.897 176.300 -0.017 0.000 1.348 280 D CA -1.361 52.594 54.000 -0.076 0.000 0.983 280 D CB 1.403 42.226 40.800 0.038 0.000 1.416 280 D HN 0.019 nan 8.370 nan 0.000 0.558 281 P HA -0.171 nan 4.420 nan 0.000 0.221 281 P C 1.272 178.546 177.300 -0.044 0.000 1.145 281 P CA 0.713 63.608 63.100 -0.342 0.000 0.795 281 P CB 0.776 32.165 31.700 -0.517 0.000 0.775 282 K N 0.783 121.137 120.400 -0.076 0.000 1.975 282 K HA -0.092 4.232 4.320 0.006 0.000 0.210 282 K C 2.396 178.924 176.600 -0.121 0.000 1.041 282 K CA 1.033 57.279 56.287 -0.069 0.000 0.942 282 K CB -0.245 32.197 32.500 -0.096 0.000 0.729 282 K HN -0.121 nan 8.250 nan 0.000 0.439 283 R N -0.652 119.680 120.500 -0.281 0.000 2.159 283 R HA -0.108 4.235 4.340 0.006 0.000 0.237 283 R C 0.711 176.526 176.300 -0.807 0.000 1.131 283 R CA 1.297 57.017 56.100 -0.633 0.000 0.982 283 R CB -0.096 29.585 30.300 -1.033 0.000 0.868 283 R HN 0.224 nan 8.270 nan 0.000 0.453 284 F N -0.212 119.733 119.950 -0.008 0.000 2.879 284 F HA 0.243 4.774 4.527 0.006 0.000 0.354 284 F C 1.363 177.317 175.800 0.257 0.000 1.291 284 F CA -0.505 57.496 58.000 0.003 0.000 1.238 284 F CB 0.445 39.228 39.000 -0.362 0.000 1.005 284 F HN -0.160 nan 8.300 nan 0.000 0.508 285 E N 0.479 120.880 120.200 0.336 0.000 2.153 285 E HA -0.126 4.227 4.350 0.006 0.000 0.194 285 E C 1.637 178.413 176.600 0.293 0.000 0.988 285 E CA 1.516 58.125 56.400 0.348 0.000 0.811 285 E CB 0.168 30.002 29.700 0.223 0.000 0.746 285 E HN 0.359 nan 8.360 nan 0.000 0.466 286 T N 0.387 115.135 114.554 0.325 0.000 2.759 286 T HA -0.176 4.177 4.350 0.006 0.000 0.269 286 T C 1.599 176.498 174.700 0.331 0.000 1.042 286 T CA 1.306 63.583 62.100 0.295 0.000 1.140 286 T CB -0.423 68.624 68.868 0.299 0.000 0.864 286 T HN 0.216 nan 8.240 nan 0.000 0.455 287 Y N 2.064 122.494 120.300 0.217 0.000 2.200 287 Y HA -0.081 4.473 4.550 0.006 0.000 0.290 287 Y C 2.474 178.461 175.900 0.144 0.000 1.137 287 Y CA 0.756 58.965 58.100 0.182 0.000 1.163 287 Y CB -0.564 38.019 38.460 0.206 0.000 0.988 287 Y HN 0.283 nan 8.280 nan 0.000 0.518 288 K N 0.148 120.708 120.400 0.267 0.000 2.097 288 K HA -0.190 4.134 4.320 0.006 0.000 0.206 288 K C 1.321 177.999 176.600 0.131 0.000 1.049 288 K CA 2.011 58.324 56.287 0.043 0.000 0.933 288 K CB -0.350 31.829 32.500 -0.535 0.000 0.717 288 K HN 0.109 nan 8.250 nan 0.000 0.442 289 D N 0.826 121.295 120.400 0.115 0.000 2.092 289 D HA -0.137 4.506 4.640 0.006 0.000 0.193 289 D C 2.151 178.523 176.300 0.120 0.000 0.994 289 D CA 1.075 55.141 54.000 0.110 0.000 0.828 289 D CB -0.129 40.729 40.800 0.098 0.000 0.963 289 D HN 0.205 nan 8.370 nan 0.000 0.450 290 R N -0.271 120.297 120.500 0.112 0.000 2.081 290 R HA -0.126 4.217 4.340 0.006 0.000 0.235 290 R C 2.217 178.570 176.300 0.090 0.000 1.131 290 R CA 0.599 56.745 56.100 0.077 0.000 0.960 290 R CB -1.150 29.167 30.300 0.027 0.000 0.856 290 R HN 0.374 nan 8.270 nan 0.000 0.436 291 W N 1.191 122.465 121.300 -0.044 0.000 2.358 291 W HA -0.180 4.484 4.660 0.006 0.000 0.303 291 W C 1.941 178.429 176.519 -0.051 0.000 1.208 291 W CA 1.231 58.538 57.345 -0.063 0.000 1.274 291 W CB -0.190 29.221 29.460 -0.082 0.000 1.138 291 W HN -0.206 nan 8.180 nan 0.000 0.515 292 V N 0.656 120.673 119.914 0.172 0.000 2.407 292 V HA -0.302 3.822 4.120 0.006 0.000 0.248 292 V C 2.205 178.285 176.094 -0.024 0.000 1.055 292 V CA 1.589 63.940 62.300 0.086 0.000 1.049 292 V CB -1.059 30.919 31.823 0.258 0.000 0.662 292 V HN 0.148 nan 8.190 nan 0.000 0.455 293 L N 0.329 121.560 121.223 0.014 0.000 2.017 293 L HA -0.081 4.262 4.340 0.006 0.000 0.208 293 L C 2.545 179.415 176.870 -0.001 0.000 1.073 293 L CA 2.346 57.206 54.840 0.034 0.000 0.745 293 L CB -1.135 40.960 42.059 0.059 0.000 0.894 293 L HN 0.277 nan 8.230 nan 0.000 0.432 294 A N -1.056 121.734 122.820 -0.050 0.000 1.873 294 A HA -0.101 4.222 4.320 0.006 0.000 0.215 294 A C 2.452 179.972 177.584 -0.107 0.000 1.186 294 A CA 1.668 53.715 52.037 0.017 0.000 0.616 294 A CB -1.048 18.033 19.000 0.135 0.000 0.823 294 A HN 0.428 nan 8.150 nan 0.000 0.442 295 A N -0.134 122.349 122.820 -0.561 0.000 1.917 295 A HA -0.235 4.088 4.320 0.006 0.000 0.219 295 A C 1.951 179.368 177.584 -0.279 0.000 1.182 295 A CA 1.886 53.430 52.037 -0.823 0.000 0.633 295 A CB -0.542 17.256 19.000 -2.003 0.000 0.819 295 A HN 0.666 nan 8.150 nan 0.000 0.448 296 E N -0.595 119.527 120.200 -0.130 0.000 2.076 296 E HA -0.066 4.288 4.350 0.006 0.000 0.190 296 E C 2.301 178.902 176.600 0.001 0.000 0.979 296 E CA 1.027 57.454 56.400 0.045 0.000 0.807 296 E CB -0.130 29.649 29.700 0.132 0.000 0.761 296 E HN 0.555 nan 8.360 nan 0.000 0.454 297 S N 0.481 116.203 115.700 0.037 0.000 2.399 297 S HA -0.129 4.345 4.470 0.006 0.000 0.231 297 S C 2.070 176.671 174.600 0.001 0.000 1.022 297 S CA 1.335 59.585 58.200 0.082 0.000 0.983 297 S CB -0.245 63.021 63.200 0.111 0.000 0.803 297 S HN 0.279 nan 8.310 nan 0.000 0.480 298 T N 2.665 117.217 114.554 -0.003 0.000 2.701 298 T HA 0.050 4.404 4.350 0.006 0.000 0.263 298 T C 1.711 176.284 174.700 -0.211 0.000 1.040 298 T CA 1.092 63.167 62.100 -0.042 0.000 1.147 298 T CB -0.407 68.492 68.868 0.051 0.000 0.865 298 T HN 0.345 nan 8.240 nan 0.000 0.426 299 I N 0.663 121.011 120.570 -0.370 0.000 2.567 299 I HA -0.122 4.052 4.170 0.006 0.000 0.257 299 I C 2.368 178.222 176.117 -0.439 0.000 1.184 299 I CA 1.061 61.930 61.300 -0.717 0.000 1.451 299 I CB -0.203 37.279 38.000 -0.864 0.000 1.089 299 I HN 0.088 nan 8.210 nan 0.000 0.441 300 K N -0.178 120.021 120.400 -0.335 0.000 2.352 300 K HA 0.023 4.346 4.320 0.006 0.000 0.194 300 K C 1.188 177.337 176.600 -0.751 0.000 1.038 300 K CA 1.098 57.105 56.287 -0.467 0.000 1.023 300 K CB 0.100 32.350 32.500 -0.417 0.000 0.840 300 K HN 0.361 nan 8.250 nan 0.000 0.519 301 H N -1.977 116.920 119.070 -0.289 0.000 3.643 301 H HA 0.321 4.881 4.556 0.006 0.000 0.256 301 H C 0.706 175.960 175.328 -0.124 0.000 1.107 301 H CA 0.118 55.978 56.048 -0.313 0.000 1.175 301 H CB 0.789 30.065 29.762 -0.809 0.000 1.519 301 H HN -0.078 nan 8.280 nan 0.000 0.565 302 L N 0.098 121.308 121.223 -0.021 0.000 2.638 302 L HA 0.182 4.525 4.340 0.006 0.000 0.232 302 L C 0.748 177.666 176.870 0.080 0.000 1.099 302 L CA 0.001 54.891 54.840 0.082 0.000 0.883 302 L CB 0.347 42.426 42.059 0.033 0.000 1.136 302 L HN 0.010 nan 8.230 nan 0.000 0.492 303 K N 1.253 121.655 120.400 0.004 0.000 2.485 303 K HA 0.105 4.429 4.320 0.006 0.000 0.277 303 K C -0.220 176.410 176.600 0.050 0.000 0.990 303 K CA 0.343 56.667 56.287 0.062 0.000 0.994 303 K CB 0.633 33.135 32.500 0.003 0.000 0.906 303 K HN -0.033 nan 8.250 nan 0.000 0.488 304 S N 2.788 118.563 115.700 0.125 0.000 2.535 304 S HA 0.317 4.791 4.470 0.006 0.000 0.272 304 S C -1.944 172.781 174.600 0.208 0.000 1.149 304 S CA -0.799 57.494 58.200 0.156 0.000 0.888 304 S CB 0.699 64.147 63.200 0.413 0.000 1.110 304 S HN 0.743 nan 8.310 nan 0.000 0.463 305 H N 2.065 121.116 119.070 -0.031 0.000 2.529 305 H HA 0.425 4.985 4.556 0.006 0.000 0.348 305 H C -2.588 172.721 175.328 -0.030 0.000 1.079 305 H CA -2.271 53.694 56.048 -0.140 0.000 1.198 305 H CB 1.831 31.532 29.762 -0.101 0.000 1.521 305 H HN 0.342 nan 8.280 nan 0.000 0.514 306 P HA 0.006 nan 4.420 nan 0.000 0.269 306 P C 0.615 178.058 177.300 0.238 0.000 1.215 306 P CA -0.309 62.943 63.100 0.252 0.000 0.780 306 P CB 1.408 33.240 31.700 0.221 0.000 0.898 307 K N 0.708 121.314 120.400 0.344 0.000 2.025 307 K HA -0.103 4.221 4.320 0.006 0.000 0.207 307 K C 1.850 178.504 176.600 0.089 0.000 1.049 307 K CA 2.098 58.522 56.287 0.228 0.000 0.933 307 K CB -0.453 32.226 32.500 0.298 0.000 0.714 307 K HN 0.550 nan 8.250 nan 0.000 0.438 308 S N 0.270 115.953 115.700 -0.028 0.000 2.555 308 S HA 0.023 4.496 4.470 0.006 0.000 0.230 308 S C 0.742 175.239 174.600 -0.170 0.000 0.978 308 S CA 0.287 58.370 58.200 -0.196 0.000 0.934 308 S CB 0.161 63.031 63.200 -0.551 0.000 0.766 308 S HN 0.094 nan 8.310 nan 0.000 0.533 309 R N 0.718 121.150 120.500 -0.114 0.000 2.754 309 R HA 0.280 4.624 4.340 0.006 0.000 0.255 309 R C -2.858 173.370 176.300 -0.119 0.000 1.723 309 R CA -1.271 54.752 56.100 -0.129 0.000 1.596 309 R CB 0.907 31.112 30.300 -0.159 0.000 1.424 309 R HN 0.193 nan 8.270 nan 0.000 0.662 310 P HA -0.147 nan 4.420 nan 0.000 0.220 310 P C 0.780 177.952 177.300 -0.214 0.000 1.148 310 P CA 1.102 64.180 63.100 -0.036 0.000 0.803 310 P CB 0.253 31.967 31.700 0.023 0.000 0.782 311 D N -1.222 119.045 120.400 -0.222 0.000 2.378 311 D HA -0.067 4.576 4.640 0.006 0.000 0.227 311 D C 0.377 176.435 176.300 -0.403 0.000 1.012 311 D CA 0.540 54.375 54.000 -0.276 0.000 0.905 311 D CB -0.247 40.443 40.800 -0.183 0.000 0.895 311 D HN 0.218 nan 8.370 nan 0.000 0.532 312 L N 0.115 121.038 121.223 -0.500 0.000 2.334 312 L HA 0.399 4.742 4.340 0.006 0.000 0.276 312 L C -0.213 176.142 176.870 -0.858 0.000 1.014 312 L CA -0.577 53.871 54.840 -0.653 0.000 0.815 312 L CB 2.284 43.962 42.059 -0.634 0.000 1.268 312 L HN -0.253 nan 8.230 nan 0.000 0.428 313 T N 2.036 116.049 114.554 -0.902 0.000 2.841 313 T HA 0.676 5.030 4.350 0.006 0.000 0.283 313 T C -0.842 173.367 174.700 -0.818 0.000 1.000 313 T CA -0.331 61.358 62.100 -0.684 0.000 0.977 313 T CB 1.110 69.704 68.868 -0.457 0.000 0.979 313 T HN 0.197 nan 8.240 nan 0.000 0.446 314 F N 1.117 120.878 119.950 -0.314 0.000 2.599 314 F HA 0.559 5.090 4.527 0.006 0.000 0.311 314 F C -0.448 175.301 175.800 -0.085 0.000 1.076 314 F CA -1.431 56.380 58.000 -0.315 0.000 0.937 314 F CB 1.664 40.163 39.000 -0.835 0.000 1.282 314 F HN 0.164 nan 8.300 nan 0.000 0.460 315 L N 1.868 123.229 121.223 0.230 0.000 2.357 315 L HA 0.546 4.889 4.340 0.006 0.000 0.273 315 L C 0.017 177.108 176.870 0.368 0.000 1.080 315 L CA -0.436 54.508 54.840 0.174 0.000 0.803 315 L CB 1.716 43.745 42.059 -0.051 0.000 1.174 315 L HN 0.725 nan 8.230 nan 0.000 0.443 316 S N 0.734 116.639 115.700 0.341 0.000 2.726 316 S HA 0.663 5.136 4.470 0.006 0.000 0.308 316 S C -0.411 174.345 174.600 0.260 0.000 1.115 316 S CA -0.793 57.613 58.200 0.345 0.000 0.965 316 S CB 1.941 65.392 63.200 0.419 0.000 1.145 316 S HN 0.477 nan 8.310 nan 0.000 0.532 317 S N 0.093 115.915 115.700 0.203 0.000 2.681 317 S HA 0.668 5.141 4.470 0.006 0.000 0.299 317 S C -1.646 173.053 174.600 0.165 0.000 1.113 317 S CA -0.494 57.812 58.200 0.175 0.000 1.013 317 S CB 0.781 64.040 63.200 0.098 0.000 1.076 317 S HN 0.692 nan 8.310 nan 0.000 0.534 318 Y N 0.203 120.481 120.300 -0.036 0.000 2.386 318 Y HA 0.550 5.104 4.550 0.006 0.000 0.334 318 Y C 0.349 176.197 175.900 -0.087 0.000 1.002 318 Y CA -0.434 57.549 58.100 -0.194 0.000 1.068 318 Y CB 1.875 40.205 38.460 -0.217 0.000 1.203 318 Y HN 0.651 nan 8.280 nan 0.000 0.443 319 S N 2.969 118.256 115.700 -0.689 0.000 3.226 319 S HA 0.375 4.849 4.470 0.006 0.000 0.195 319 S C -0.677 173.503 174.600 -0.699 0.000 0.793 319 S CA -0.037 57.870 58.200 -0.487 0.000 0.816 319 S CB 0.178 63.216 63.200 -0.269 0.000 0.847 319 S HN 0.701 nan 8.310 nan 0.000 0.630 320 N N 0.750 119.071 118.700 -0.631 0.000 2.640 320 N HA 0.400 5.144 4.740 0.006 0.000 0.262 320 N C -0.727 174.592 175.510 -0.317 0.000 1.174 320 N CA -0.067 52.717 53.050 -0.444 0.000 0.791 320 N CB 1.592 39.952 38.487 -0.212 0.000 1.279 320 N HN 0.220 nan 8.380 nan 0.000 0.535 321 R N -0.493 119.841 120.500 -0.276 0.000 3.961 321 R HA -0.240 4.103 4.340 0.006 0.000 0.457 321 R C -0.038 176.370 176.300 0.181 0.000 0.854 321 R CA 1.313 57.493 56.100 0.133 0.000 1.601 321 R CB -1.631 28.730 30.300 0.101 0.000 2.259 321 R HN 0.562 nan 8.270 nan 0.000 0.486 322 N N 0.077 118.741 118.700 -0.060 0.000 2.400 322 N HA 0.353 5.097 4.740 0.006 0.000 0.288 322 N C -1.368 174.158 175.510 0.026 0.000 1.024 322 N CA -0.447 52.647 53.050 0.073 0.000 0.894 322 N CB 0.557 39.047 38.487 0.005 0.000 1.173 322 N HN 0.057 nan 8.380 nan 0.000 0.487 323 Y N 0.823 121.208 120.300 0.142 0.000 2.342 323 Y HA 0.264 4.818 4.550 0.006 0.000 0.334 323 Y C 0.036 175.971 175.900 0.059 0.000 1.067 323 Y CA -0.795 57.404 58.100 0.166 0.000 1.128 323 Y CB 1.165 39.749 38.460 0.206 0.000 1.200 323 Y HN 0.452 nan 8.280 nan 0.000 0.464 324 D N 3.024 123.508 120.400 0.141 0.000 2.329 324 D HA 0.224 4.868 4.640 0.006 0.000 0.232 324 D C -1.020 175.220 176.300 -0.100 0.000 1.088 324 D CA -0.422 53.578 54.000 0.000 0.000 0.835 324 D CB 0.974 41.754 40.800 -0.034 0.000 1.078 324 D HN 0.332 nan 8.370 nan 0.000 0.495 325 L N 3.732 124.780 121.223 -0.292 0.000 2.480 325 L HA 0.250 4.593 4.340 0.006 0.000 0.243 325 L C 0.124 176.081 176.870 -1.522 0.000 1.315 325 L CA -0.143 54.189 54.840 -0.847 0.000 1.231 325 L CB -0.838 40.701 42.059 -0.866 0.000 1.444 325 L HN 0.354 nan 8.230 nan 0.000 0.409 326 S N -1.668 113.419 115.700 -1.021 0.000 2.556 326 S HA 0.878 5.352 4.470 0.006 0.000 0.271 326 S C -0.556 173.761 174.600 -0.471 0.000 1.135 326 S CA -0.732 56.980 58.200 -0.813 0.000 0.858 326 S CB 2.396 65.335 63.200 -0.435 0.000 1.114 326 S HN 0.112 nan 8.310 nan 0.000 0.468 327 S N 0.186 115.495 115.700 -0.651 0.000 2.685 327 S HA 0.675 5.148 4.470 0.006 0.000 0.282 327 S C -1.696 172.259 174.600 -1.075 0.000 1.159 327 S CA -0.615 57.169 58.200 -0.693 0.000 0.833 327 S CB 1.802 64.672 63.200 -0.550 0.000 1.151 327 S HN 0.847 nan 8.310 nan 0.000 0.485 328 Q N 0.378 119.759 119.800 -0.699 0.000 2.445 328 Q HA 0.419 4.763 4.340 0.006 0.000 0.281 328 Q C 0.278 176.183 176.000 -0.158 0.000 1.101 328 Q CA -0.970 54.579 55.803 -0.423 0.000 0.833 328 Q CB 0.868 29.547 28.738 -0.098 0.000 1.416 328 Q HN 0.814 nan 8.270 nan 0.000 0.451 329 H N 0.993 120.127 119.070 0.106 0.000 2.387 329 H HA -0.036 4.523 4.556 0.006 0.000 0.299 329 H C 1.523 176.995 175.328 0.239 0.000 1.090 329 H CA 1.695 57.944 56.048 0.335 0.000 1.332 329 H CB 0.297 30.251 29.762 0.320 0.000 1.386 329 H HN 0.567 nan 8.280 nan 0.000 0.516 330 L N 0.118 121.546 121.223 0.341 0.000 2.079 330 L HA -0.176 4.168 4.340 0.006 0.000 0.210 330 L C 2.570 179.670 176.870 0.384 0.000 1.081 330 L CA 1.726 56.742 54.840 0.293 0.000 0.752 330 L CB -0.627 41.543 42.059 0.184 0.000 0.896 330 L HN 0.240 nan 8.230 nan 0.000 0.433 331 T N -1.564 113.181 114.554 0.317 0.000 2.881 331 T HA -0.173 4.180 4.350 0.006 0.000 0.270 331 T C 1.742 176.617 174.700 0.292 0.000 1.068 331 T CA 1.050 63.382 62.100 0.386 0.000 1.131 331 T CB -0.488 68.496 68.868 0.193 0.000 0.871 331 T HN 0.403 nan 8.240 nan 0.000 0.479 332 c N 2.247 120.980 118.600 0.222 0.000 2.460 332 c HA 0.030 4.603 4.570 0.006 0.000 0.291 332 c C 2.177 176.304 174.090 0.062 0.000 1.493 332 c CA -0.354 56.028 56.329 0.087 0.000 1.748 332 c CB -2.470 40.032 42.510 -0.013 0.000 1.656 332 c HN 0.770 nan 8.230 nan 0.000 0.576 333 F N 2.810 122.844 119.950 0.140 0.000 2.456 333 F HA -0.010 4.521 4.527 0.006 0.000 0.298 333 F C 1.772 177.708 175.800 0.226 0.000 1.104 333 F CA 1.179 59.279 58.000 0.166 0.000 1.435 333 F CB -0.816 38.312 39.000 0.213 0.000 1.078 333 F HN 0.241 nan 8.300 nan 0.000 0.546 334 D N 1.077 120.844 120.400 -1.055 0.000 2.116 334 D HA -0.195 4.448 4.640 0.006 0.000 0.193 334 D C 2.353 178.566 176.300 -0.146 0.000 0.998 334 D CA 1.672 55.227 54.000 -0.742 0.000 0.836 334 D CB -1.480 38.994 40.800 -0.544 0.000 0.951 334 D HN 0.357 nan 8.370 nan 0.000 0.449 335 G N 0.323 109.033 108.800 -0.151 0.000 2.476 335 G HA2 -0.212 3.752 3.960 0.006 0.000 0.218 335 G HA3 -0.212 3.752 3.960 0.006 0.000 0.218 335 G C 1.791 176.711 174.900 0.032 0.000 1.164 335 G CA 1.256 46.314 45.100 -0.071 0.000 0.768 335 G HN 0.539 nan 8.290 nan 0.000 0.560 336 G N -0.033 108.772 108.800 0.008 0.000 2.448 336 G HA2 -0.135 3.828 3.960 0.006 0.000 0.219 336 G HA3 -0.135 3.828 3.960 0.006 0.000 0.219 336 G C 2.036 176.771 174.900 -0.275 0.000 1.127 336 G CA 1.497 46.532 45.100 -0.109 0.000 0.766 336 G HN 0.510 nan 8.290 nan 0.000 0.552 337 S N -0.529 115.173 115.700 0.003 0.000 2.387 337 S HA 0.039 4.512 4.470 0.006 0.000 0.226 337 S C 1.999 176.719 174.600 0.200 0.000 1.026 337 S CA 0.581 58.859 58.200 0.129 0.000 0.972 337 S CB -0.314 63.144 63.200 0.429 0.000 0.814 337 S HN 0.288 nan 8.310 nan 0.000 0.477 338 F N 1.483 121.556 119.950 0.206 0.000 2.259 338 F HA 0.168 4.698 4.527 0.006 0.000 0.298 338 F C 1.927 177.851 175.800 0.208 0.000 1.088 338 F CA 0.711 58.883 58.000 0.287 0.000 1.358 338 F CB -0.222 38.884 39.000 0.176 0.000 1.040 338 F HN 0.181 nan 8.300 nan 0.000 0.505 339 L N -0.809 120.550 121.223 0.226 0.000 2.044 339 L HA -0.191 4.152 4.340 0.006 0.000 0.205 339 L C 2.499 179.411 176.870 0.071 0.000 1.075 339 L CA 0.618 55.533 54.840 0.126 0.000 0.747 339 L CB -0.635 41.457 42.059 0.055 0.000 0.903 339 L HN 0.163 nan 8.230 nan 0.000 0.435 340 L N 0.253 121.429 121.223 -0.079 0.000 2.017 340 L HA -0.124 4.219 4.340 0.006 0.000 0.208 340 L C 2.330 179.165 176.870 -0.057 0.000 1.073 340 L CA 2.371 57.157 54.840 -0.091 0.000 0.745 340 L CB -1.376 40.515 42.059 -0.281 0.000 0.894 340 L HN 0.309 nan 8.230 nan 0.000 0.432 341 G N -1.116 107.587 108.800 -0.162 0.000 2.443 341 G HA2 -0.179 3.785 3.960 0.006 0.000 0.219 341 G HA3 -0.179 3.785 3.960 0.006 0.000 0.219 341 G C 1.480 176.483 174.900 0.170 0.000 1.131 341 G CA 0.620 45.556 45.100 -0.273 0.000 0.775 341 G HN 0.571 nan 8.290 nan 0.000 0.547 342 G N -0.337 108.646 108.800 0.304 0.000 2.403 342 G HA2 -0.114 3.849 3.960 0.006 0.000 0.216 342 G HA3 -0.114 3.849 3.960 0.006 0.000 0.216 342 G C 1.747 176.775 174.900 0.213 0.000 1.154 342 G CA 1.634 46.959 45.100 0.375 0.000 0.784 342 G HN 0.412 nan 8.290 nan 0.000 0.538 343 T N -0.000 114.645 114.554 0.152 0.000 2.812 343 T HA -0.050 4.304 4.350 0.006 0.000 0.264 343 T C 2.507 177.274 174.700 0.111 0.000 1.042 343 T CA 1.454 63.621 62.100 0.111 0.000 1.140 343 T CB -0.170 68.753 68.868 0.093 0.000 0.870 343 T HN -0.008 nan 8.240 nan 0.000 0.445 344 V N 1.470 121.455 119.914 0.120 0.000 2.307 344 V HA -0.003 4.121 4.120 0.006 0.000 0.245 344 V C 2.517 178.715 176.094 0.174 0.000 1.045 344 V CA 1.505 63.890 62.300 0.141 0.000 1.024 344 V CB -0.478 31.437 31.823 0.153 0.000 0.651 344 V HN 0.477 nan 8.190 nan 0.000 0.449 345 L N -0.283 121.045 121.223 0.176 0.000 2.554 345 L HA 0.102 4.446 4.340 0.006 0.000 0.226 345 L C 0.998 177.945 176.870 0.128 0.000 1.137 345 L CA 0.729 55.669 54.840 0.166 0.000 0.863 345 L CB -0.527 41.655 42.059 0.205 0.000 0.985 345 L HN 0.487 nan 8.230 nan 0.000 0.451 346 D N 1.013 121.486 120.400 0.121 0.000 2.699 346 D HA -0.184 4.459 4.640 0.006 0.000 0.239 346 D C -0.064 176.266 176.300 0.051 0.000 1.136 346 D CA 0.371 54.420 54.000 0.081 0.000 0.668 346 D CB -0.168 40.669 40.800 0.060 0.000 1.060 346 D HN 0.017 nan 8.370 nan 0.000 0.429 347 R N 1.034 121.575 120.500 0.069 0.000 2.233 347 R HA 0.193 4.537 4.340 0.006 0.000 0.334 347 R C 1.090 177.384 176.300 -0.010 0.000 1.037 347 R CA -0.469 55.593 56.100 -0.064 0.000 0.920 347 R CB 1.356 31.498 30.300 -0.263 0.000 1.137 347 R HN 0.291 nan 8.270 nan 0.000 0.492 348 Q N 2.040 121.826 119.800 -0.023 0.000 2.226 348 Q HA -0.164 4.179 4.340 0.006 0.000 0.204 348 Q C 1.099 177.118 176.000 0.032 0.000 0.975 348 Q CA 1.992 57.807 55.803 0.020 0.000 0.866 348 Q CB 0.201 28.941 28.738 0.003 0.000 0.915 348 Q HN 0.571 nan 8.270 nan 0.000 0.440 349 D N -1.164 119.201 120.400 -0.058 0.000 2.178 349 D HA -0.173 4.471 4.640 0.006 0.000 0.202 349 D C 1.164 177.583 176.300 0.198 0.000 0.974 349 D CA 0.823 54.808 54.000 -0.024 0.000 0.841 349 D CB -0.468 40.231 40.800 -0.168 0.000 0.953 349 D HN 0.280 nan 8.370 nan 0.000 0.478 350 F N 1.008 121.080 119.950 0.203 0.000 2.234 350 F HA 0.218 4.749 4.527 0.006 0.000 0.296 350 F C 2.514 178.524 175.800 0.350 0.000 1.089 350 F CA -0.469 57.753 58.000 0.371 0.000 1.343 350 F CB -0.629 38.620 39.000 0.414 0.000 1.040 350 F HN -0.076 nan 8.300 nan 0.000 0.498 351 I N -0.062 120.746 120.570 0.396 0.000 2.252 351 I HA -0.255 3.918 4.170 0.006 0.000 0.245 351 I C 1.892 178.106 176.117 0.162 0.000 1.102 351 I CA 1.322 62.768 61.300 0.244 0.000 1.385 351 I CB -0.403 37.688 38.000 0.152 0.000 1.064 351 I HN 0.023 nan 8.210 nan 0.000 0.414 352 D N 0.516 121.007 120.400 0.152 0.000 2.178 352 D HA -0.181 4.462 4.640 0.006 0.000 0.202 352 D C 1.910 178.268 176.300 0.097 0.000 0.974 352 D CA 1.181 55.239 54.000 0.096 0.000 0.841 352 D CB -0.183 40.666 40.800 0.081 0.000 0.953 352 D HN 0.257 nan 8.370 nan 0.000 0.478 353 F N 1.847 121.788 119.950 -0.014 0.000 2.163 353 F HA 0.059 4.589 4.527 0.006 0.000 0.297 353 F C 2.300 177.956 175.800 -0.239 0.000 1.094 353 F CA 1.456 59.365 58.000 -0.152 0.000 1.290 353 F CB -0.499 38.372 39.000 -0.215 0.000 1.017 353 F HN -0.072 nan 8.300 nan 0.000 0.483 354 G N 0.735 109.445 108.800 -0.150 0.000 2.450 354 G HA2 -0.217 3.746 3.960 0.006 0.000 0.220 354 G HA3 -0.217 3.746 3.960 0.006 0.000 0.220 354 G C 1.781 176.549 174.900 -0.219 0.000 1.130 354 G CA 1.027 46.003 45.100 -0.207 0.000 0.760 354 G HN 0.435 nan 8.290 nan 0.000 0.557 355 L N -0.059 121.080 121.223 -0.140 0.000 2.201 355 L HA -0.002 4.341 4.340 0.006 0.000 0.212 355 L C 2.818 179.611 176.870 -0.128 0.000 1.105 355 L CA 0.905 55.683 54.840 -0.102 0.000 0.775 355 L CB -0.298 41.737 42.059 -0.040 0.000 0.913 355 L HN 0.327 nan 8.230 nan 0.000 0.440 356 E N 0.223 120.270 120.200 -0.254 0.000 2.072 356 E HA -0.169 4.185 4.350 0.006 0.000 0.190 356 E C 2.327 178.686 176.600 -0.401 0.000 0.982 356 E CA 0.867 57.078 56.400 -0.316 0.000 0.803 356 E CB -0.054 29.420 29.700 -0.377 0.000 0.755 356 E HN 0.451 nan 8.360 nan 0.000 0.453 357 L N 0.698 121.595 121.223 -0.543 0.000 2.141 357 L HA -0.148 4.195 4.340 0.006 0.000 0.209 357 L C 2.436 179.182 176.870 -0.207 0.000 1.094 357 L CA 0.559 55.121 54.840 -0.463 0.000 0.763 357 L CB -0.289 41.408 42.059 -0.602 0.000 0.908 357 L HN 0.045 nan 8.230 nan 0.000 0.437 358 V N -0.178 119.672 119.914 -0.107 0.000 2.358 358 V HA -0.255 3.868 4.120 0.006 0.000 0.246 358 V C 2.085 178.292 176.094 0.189 0.000 1.047 358 V CA 1.772 64.141 62.300 0.115 0.000 1.035 358 V CB -0.447 31.483 31.823 0.178 0.000 0.658 358 V HN 0.452 nan 8.190 nan 0.000 0.452 359 D N 0.604 121.056 120.400 0.087 0.000 2.117 359 D HA -0.112 4.532 4.640 0.006 0.000 0.198 359 D C 2.195 178.407 176.300 -0.146 0.000 0.982 359 D CA 1.591 55.613 54.000 0.037 0.000 0.828 359 D CB -0.564 40.231 40.800 -0.008 0.000 0.967 359 D HN 0.475 nan 8.370 nan 0.000 0.464 360 G N 0.685 109.333 108.800 -0.254 0.000 2.446 360 G HA2 -0.292 3.671 3.960 0.006 0.000 0.217 360 G HA3 -0.292 3.671 3.960 0.006 0.000 0.217 360 G C 1.922 176.779 174.900 -0.072 0.000 1.168 360 G CA 1.094 45.946 45.100 -0.413 0.000 0.771 360 G HN 0.327 nan 8.290 nan 0.000 0.551 361 c N 0.227 118.827 118.600 -0.001 0.000 2.435 361 c HA 0.069 4.642 4.570 0.006 0.000 0.279 361 c C 2.707 176.741 174.090 -0.093 0.000 1.321 361 c CA 1.016 57.313 56.329 -0.053 0.000 1.752 361 c CB -0.423 42.046 42.510 -0.068 0.000 1.959 361 c HN 0.644 nan 8.230 nan 0.000 0.500 362 E N 1.948 122.138 120.200 -0.017 0.000 2.153 362 E HA -0.098 4.256 4.350 0.006 0.000 0.194 362 E C 1.995 178.468 176.600 -0.213 0.000 0.988 362 E CA 1.691 58.020 56.400 -0.119 0.000 0.811 362 E CB -0.329 29.000 29.700 -0.618 0.000 0.746 362 E HN 0.522 nan 8.360 nan 0.000 0.466 363 A N -0.018 122.690 122.820 -0.187 0.000 1.930 363 A HA -0.140 4.183 4.320 0.006 0.000 0.217 363 A C 2.439 180.020 177.584 -0.004 0.000 1.175 363 A CA 2.193 54.159 52.037 -0.118 0.000 0.627 363 A CB -1.288 17.648 19.000 -0.108 0.000 0.815 363 A HN 0.490 nan 8.150 nan 0.000 0.443 364 T N -4.215 110.243 114.554 -0.159 0.000 2.962 364 T HA -0.104 4.250 4.350 0.006 0.000 0.270 364 T C 1.664 176.375 174.700 0.018 0.000 1.088 364 T CA 1.363 63.273 62.100 -0.318 0.000 1.127 364 T CB -0.428 67.793 68.868 -1.079 0.000 0.883 364 T HN 0.389 nan 8.240 nan 0.000 0.493 365 Y N 3.416 123.635 120.300 -0.136 0.000 2.230 365 Y HA 0.143 4.696 4.550 0.005 0.000 0.294 365 Y C 2.349 178.220 175.900 -0.047 0.000 1.120 365 Y CA 1.116 59.171 58.100 -0.076 0.000 1.129 365 Y CB -0.392 38.029 38.460 -0.064 0.000 1.040 365 Y HN 0.457 nan 8.280 nan 0.000 0.519 366 N N -1.498 117.242 118.700 0.068 0.000 2.449 366 N HA -0.025 4.718 4.740 0.006 0.000 0.191 366 N C 0.842 176.361 175.510 0.016 0.000 1.161 366 N CA 0.893 53.941 53.050 -0.003 0.000 0.863 366 N CB -0.256 38.166 38.487 -0.108 0.000 0.980 366 N HN -0.045 nan 8.380 nan 0.000 0.458 367 S N -1.042 114.706 115.700 0.080 0.000 2.503 367 S HA 0.048 4.521 4.470 0.006 0.000 0.215 367 S C 0.732 175.478 174.600 0.242 0.000 1.003 367 S CA 0.201 58.463 58.200 0.105 0.000 0.910 367 S CB -0.089 63.172 63.200 0.101 0.000 0.790 367 S HN 0.691 nan 8.310 nan 0.000 0.514 368 T N -0.478 114.202 114.554 0.209 0.000 2.847 368 T HA 0.464 4.817 4.350 0.006 0.000 0.279 368 T C 1.139 175.883 174.700 0.073 0.000 0.984 368 T CA -0.666 61.532 62.100 0.163 0.000 0.988 368 T CB 0.804 69.713 68.868 0.068 0.000 1.040 368 T HN 0.056 nan 8.240 nan 0.000 0.528 369 L N 1.102 122.348 121.223 0.039 0.000 2.017 369 L HA -0.064 4.280 4.340 0.006 0.000 0.208 369 L C 2.833 179.699 176.870 -0.007 0.000 1.073 369 L CA 2.202 57.052 54.840 0.017 0.000 0.745 369 L CB -0.751 41.310 42.059 0.003 0.000 0.894 369 L HN 1.074 nan 8.230 nan 0.000 0.432 370 T N -4.350 110.185 114.554 -0.032 0.000 3.085 370 T HA -0.060 4.294 4.350 0.006 0.000 0.263 370 T C 0.992 175.645 174.700 -0.078 0.000 1.127 370 T CA 0.582 62.648 62.100 -0.057 0.000 1.103 370 T CB 0.044 68.865 68.868 -0.079 0.000 0.921 370 T HN 0.267 nan 8.240 nan 0.000 0.510 371 K N -0.186 120.172 120.400 -0.069 0.000 3.379 371 K HA -0.059 4.265 4.320 0.006 0.000 0.300 371 K C -0.599 175.907 176.600 -0.157 0.000 1.302 371 K CA 0.564 56.817 56.287 -0.057 0.000 0.877 371 K CB -2.414 30.075 32.500 -0.020 0.000 1.343 371 K HN 0.696 nan 8.250 nan 0.000 0.488 372 I N -0.090 120.276 120.570 -0.340 0.000 2.509 372 I HA 0.429 4.602 4.170 0.006 0.000 0.293 372 I C 1.170 176.798 176.117 -0.816 0.000 1.020 372 I CA -1.043 59.780 61.300 -0.794 0.000 1.088 372 I CB 2.079 39.670 38.000 -0.682 0.000 1.267 372 I HN 0.149 nan 8.210 nan 0.000 0.430 373 G N 5.388 113.306 108.800 -1.470 0.000 2.572 373 G HA2 0.457 4.420 3.960 0.006 0.000 0.261 373 G HA3 0.457 4.420 3.960 0.006 0.000 0.261 373 G C -2.606 172.241 174.900 -0.088 0.000 1.197 373 G CA -0.872 43.913 45.100 -0.525 0.000 0.870 373 G HN 0.338 nan 8.290 nan 0.000 0.548 374 P HA 0.174 nan 4.420 nan 0.000 0.279 374 P C -0.140 177.407 177.300 0.410 0.000 1.252 374 P CA -0.291 62.959 63.100 0.250 0.000 0.811 374 P CB 1.957 33.836 31.700 0.297 0.000 1.035 375 D N 0.265 120.848 120.400 0.306 0.000 2.178 375 D HA -0.072 4.571 4.640 0.006 0.000 0.202 375 D C 0.305 176.757 176.300 0.253 0.000 0.974 375 D CA 1.188 55.349 54.000 0.269 0.000 0.841 375 D CB 0.171 41.054 40.800 0.138 0.000 0.953 375 D HN 0.458 nan 8.370 nan 0.000 0.478 376 S N -2.035 113.815 115.700 0.251 0.000 2.547 376 S HA 0.633 5.107 4.470 0.006 0.000 0.270 376 S C -1.418 173.323 174.600 0.234 0.000 1.150 376 S CA -1.039 57.192 58.200 0.052 0.000 0.850 376 S CB 0.919 64.103 63.200 -0.027 0.000 1.118 376 S HN 0.333 nan 8.310 nan 0.000 0.461 377 W N 0.139 121.428 121.300 -0.017 0.000 3.025 377 W HA 0.894 5.558 4.660 0.006 0.000 0.343 377 W C -0.560 175.870 176.519 -0.148 0.000 1.246 377 W CA -0.609 56.715 57.345 -0.034 0.000 1.178 377 W CB 0.589 29.962 29.460 -0.146 0.000 1.463 377 W HN 1.110 nan 8.180 nan 0.000 0.578 378 G N -0.414 108.276 108.800 -0.183 0.000 2.694 378 G HA2 0.591 4.555 3.960 0.006 0.000 0.290 378 G HA3 0.591 4.555 3.960 0.006 0.000 0.290 378 G C -1.948 172.611 174.900 -0.567 0.000 1.386 378 G CA -0.578 44.158 45.100 -0.607 0.000 0.872 378 G HN 1.286 nan 8.290 nan 0.000 0.475 379 W N -0.175 120.987 121.300 -0.231 0.000 1.419 379 W HA 0.404 5.068 4.660 0.006 0.000 0.230 379 W C -0.619 176.029 176.519 0.215 0.000 0.820 379 W CA -0.914 56.511 57.345 0.133 0.000 1.448 379 W CB 0.147 29.855 29.460 0.415 0.000 0.919 379 W HN 0.432 nan 8.180 nan 0.000 0.431 380 D N 2.800 123.206 120.400 0.010 0.000 2.371 380 D HA 0.114 4.757 4.640 0.006 0.000 0.256 380 D C -1.162 175.191 176.300 0.088 0.000 1.193 380 D CA -1.827 52.191 54.000 0.030 0.000 0.881 380 D CB 1.797 42.590 40.800 -0.011 0.000 1.143 380 D HN -0.109 nan 8.370 nan 0.000 0.473 381 P HA -0.137 nan 4.420 nan 0.000 0.215 381 P C 0.627 177.927 177.300 0.000 0.000 1.157 381 P CA 1.498 64.635 63.100 0.062 0.000 0.868 381 P CB 0.185 31.970 31.700 0.143 0.000 0.788 382 K N -0.589 119.817 120.400 0.010 0.000 2.555 382 K HA -0.015 4.308 4.320 0.006 0.000 0.193 382 K C 0.897 177.464 176.600 -0.055 0.000 1.032 382 K CA 0.763 57.043 56.287 -0.012 0.000 1.004 382 K CB -0.070 32.432 32.500 0.004 0.000 0.804 382 K HN 0.212 nan 8.250 nan 0.000 0.496 383 K N 0.664 121.006 120.400 -0.096 0.000 2.619 383 K HA 0.141 4.464 4.320 0.006 0.000 0.201 383 K C -0.793 175.533 176.600 -0.457 0.000 1.090 383 K CA -0.157 56.017 56.287 -0.189 0.000 1.063 383 K CB 1.534 33.965 32.500 -0.115 0.000 0.810 383 K HN -0.158 nan 8.250 nan 0.000 0.506 384 V N 3.851 123.518 119.914 -0.412 0.000 2.446 384 V HA 0.078 4.201 4.120 0.006 0.000 0.276 384 V C -2.042 173.828 176.094 -0.372 0.000 1.030 384 V CA -1.314 60.650 62.300 -0.561 0.000 1.033 384 V CB -0.110 31.500 31.823 -0.356 0.000 0.993 384 V HN 0.111 nan 8.190 nan 0.000 0.477 385 P HA 0.091 nan 4.420 nan 0.000 0.267 385 P C 0.873 178.120 177.300 -0.089 0.000 1.201 385 P CA 0.183 63.160 63.100 -0.205 0.000 0.775 385 P CB 0.542 32.142 31.700 -0.166 0.000 0.854 386 S N 0.757 116.424 115.700 -0.054 0.000 2.387 386 S HA -0.131 4.342 4.470 0.006 0.000 0.226 386 S C 1.269 175.875 174.600 0.009 0.000 1.026 386 S CA 1.455 59.646 58.200 -0.015 0.000 0.972 386 S CB -0.579 62.612 63.200 -0.015 0.000 0.814 386 S HN 0.689 nan 8.310 nan 0.000 0.477 387 D N 0.789 121.190 120.400 0.002 0.000 2.363 387 D HA -0.080 4.564 4.640 0.006 0.000 0.220 387 D C 1.048 177.371 176.300 0.038 0.000 0.994 387 D CA 0.514 54.522 54.000 0.015 0.000 0.890 387 D CB -0.168 40.632 40.800 0.000 0.000 0.906 387 D HN 0.421 nan 8.370 nan 0.000 0.530 388 Q N -0.520 119.317 119.800 0.061 0.000 2.171 388 Q HA 0.090 4.433 4.340 0.006 0.000 0.218 388 Q C 1.650 177.786 176.000 0.226 0.000 0.822 388 Q CA -0.410 55.479 55.803 0.143 0.000 0.987 388 Q CB 0.781 29.615 28.738 0.160 0.000 1.144 388 Q HN -0.030 nan 8.270 nan 0.000 0.494 389 K N 1.976 122.468 120.400 0.153 0.000 2.113 389 K HA -0.209 4.115 4.320 0.006 0.000 0.208 389 K C 1.116 177.840 176.600 0.206 0.000 1.047 389 K CA 1.629 58.026 56.287 0.183 0.000 0.928 389 K CB 0.288 32.854 32.500 0.110 0.000 0.716 389 K HN 0.357 nan 8.250 nan 0.000 0.446 390 E N -0.971 119.324 120.200 0.159 0.000 2.158 390 E HA -0.129 4.225 4.350 0.006 0.000 0.191 390 E C 1.914 178.590 176.600 0.126 0.000 0.982 390 E CA 0.636 57.107 56.400 0.118 0.000 0.823 390 E CB -0.208 29.547 29.700 0.092 0.000 0.766 390 E HN 0.221 nan 8.360 nan 0.000 0.468 391 F N 1.060 121.027 119.950 0.028 0.000 2.051 391 F HA -0.263 4.268 4.527 0.006 0.000 0.296 391 F C 2.332 178.105 175.800 -0.046 0.000 1.122 391 F CA 1.511 59.492 58.000 -0.033 0.000 1.201 391 F CB -0.545 38.434 39.000 -0.035 0.000 0.978 391 F HN -0.001 nan 8.300 nan 0.000 0.472 392 Y N 1.258 121.600 120.300 0.069 0.000 2.241 392 Y HA -0.252 4.302 4.550 0.006 0.000 0.286 392 Y C 2.274 178.147 175.900 -0.044 0.000 1.166 392 Y CA 2.063 60.175 58.100 0.020 0.000 1.203 392 Y CB -0.756 37.851 38.460 0.245 0.000 0.977 392 Y HN 0.228 nan 8.280 nan 0.000 0.529 393 E N 0.658 120.787 120.200 -0.118 0.000 2.038 393 E HA -0.243 4.110 4.350 0.006 0.000 0.195 393 E C 2.131 178.562 176.600 -0.281 0.000 1.000 393 E CA 2.581 58.865 56.400 -0.193 0.000 0.803 393 E CB -0.203 29.470 29.700 -0.044 0.000 0.750 393 E HN 0.726 nan 8.360 nan 0.000 0.448 394 K N -1.420 118.813 120.400 -0.279 0.000 2.276 394 K HA 0.293 4.616 4.320 0.006 0.000 0.198 394 K C 2.062 178.432 176.600 -0.383 0.000 1.052 394 K CA 0.729 56.846 56.287 -0.284 0.000 0.984 394 K CB 0.152 32.521 32.500 -0.218 0.000 0.836 394 K HN 0.074 nan 8.250 nan 0.000 0.490 395 A N 1.417 123.870 122.820 -0.612 0.000 1.930 395 A HA 0.253 4.577 4.320 0.006 0.000 0.215 395 A C 1.842 179.186 177.584 -0.401 0.000 1.176 395 A CA 1.128 52.731 52.037 -0.724 0.000 0.632 395 A CB -0.689 17.308 19.000 -1.671 0.000 0.819 395 A HN 0.631 nan 8.150 nan 0.000 0.445 396 G N -2.344 106.223 108.800 -0.389 0.000 2.144 396 G HA2 -0.088 3.875 3.960 0.006 0.000 0.218 396 G HA3 -0.088 3.875 3.960 0.006 0.000 0.218 396 G C 0.062 175.180 174.900 0.363 0.000 0.988 396 G CA 0.384 45.398 45.100 -0.144 0.000 0.659 396 G HN 1.788 nan 8.290 nan 0.000 0.522 397 F N -1.610 118.550 119.950 0.350 0.000 2.807 397 F HA 0.706 5.237 4.527 0.006 0.000 0.316 397 F C -1.101 175.058 175.800 0.598 0.000 1.162 397 F CA -2.589 55.724 58.000 0.523 0.000 0.910 397 F CB 0.455 39.630 39.000 0.291 0.000 1.314 397 F HN 0.592 nan 8.300 nan 0.000 0.454 398 Y N 0.787 121.553 120.300 0.778 0.000 2.409 398 Y HA 0.790 5.344 4.550 0.006 0.000 0.343 398 Y C -0.657 175.617 175.900 0.623 0.000 0.973 398 Y CA -2.316 56.115 58.100 0.551 0.000 1.064 398 Y CB 0.950 39.591 38.460 0.302 0.000 1.207 398 Y HN 0.713 nan 8.280 nan 0.000 0.452 399 I N 2.894 123.822 120.570 0.597 0.000 2.598 399 I HA -0.006 4.168 4.170 0.006 0.000 0.284 399 I C 1.026 177.385 176.117 0.403 0.000 1.140 399 I CA 0.389 61.971 61.300 0.471 0.000 1.420 399 I CB 1.370 39.508 38.000 0.231 0.000 1.387 399 I HN 0.945 nan 8.210 nan 0.000 0.553 400 S N 3.654 119.572 115.700 0.364 0.000 2.492 400 S HA 0.063 4.537 4.470 0.006 0.000 0.218 400 S C 0.533 175.240 174.600 0.178 0.000 1.016 400 S CA 0.195 58.556 58.200 0.268 0.000 0.916 400 S CB 0.231 63.557 63.200 0.210 0.000 0.791 400 S HN 0.704 nan 8.310 nan 0.000 0.513 401 S N -0.560 115.252 115.700 0.187 0.000 2.599 401 S HA 0.504 4.977 4.470 0.006 0.000 0.269 401 S C 0.052 174.751 174.600 0.165 0.000 1.135 401 S CA -0.127 58.162 58.200 0.149 0.000 1.027 401 S CB 0.783 64.058 63.200 0.126 0.000 1.129 401 S HN 0.298 nan 8.310 nan 0.000 0.458 402 G N 2.453 111.334 108.800 0.135 0.000 3.314 402 G HA2 0.268 4.231 3.960 0.006 0.000 0.238 402 G HA3 0.268 4.231 3.960 0.006 0.000 0.238 402 G C 0.498 175.468 174.900 0.117 0.000 1.184 402 G CA 0.231 45.404 45.100 0.121 0.000 0.806 402 G HN 0.978 nan 8.290 nan 0.000 0.536 403 S N -0.634 115.139 115.700 0.122 0.000 2.610 403 S HA 0.580 5.053 4.470 0.006 0.000 0.273 403 S C -0.928 173.720 174.600 0.080 0.000 1.274 403 S CA -0.829 57.422 58.200 0.086 0.000 1.023 403 S CB 1.718 64.956 63.200 0.063 0.000 0.962 403 S HN 0.267 nan 8.310 nan 0.000 0.523 404 Y N 2.194 122.418 120.300 -0.126 0.000 2.332 404 Y HA 0.481 5.034 4.550 0.006 0.000 0.326 404 Y C -0.157 175.626 175.900 -0.196 0.000 0.978 404 Y CA -1.397 56.615 58.100 -0.147 0.000 1.205 404 Y CB 1.483 39.871 38.460 -0.121 0.000 1.131 404 Y HN 0.704 nan 8.280 nan 0.000 0.462 405 V N 4.872 124.384 119.914 -0.671 0.000 3.023 405 V HA 0.274 4.398 4.120 0.006 0.000 0.384 405 V C 0.379 176.136 176.094 -0.560 0.000 1.289 405 V CA -0.266 61.706 62.300 -0.547 0.000 1.383 405 V CB -1.062 30.594 31.823 -0.278 0.000 1.388 405 V HN 0.960 nan 8.190 nan 0.000 0.551 406 L N -1.236 119.241 121.223 -1.244 0.000 3.717 406 L HA -0.200 4.143 4.340 0.006 0.000 0.414 406 L C 0.968 177.703 176.870 -0.225 0.000 1.228 406 L CA 0.559 54.971 54.840 -0.714 0.000 0.918 406 L CB -1.627 40.333 42.059 -0.166 0.000 1.865 406 L HN 0.584 nan 8.230 nan 0.000 0.922 407 R N 1.419 121.611 120.500 -0.514 0.000 2.582 407 R HA 0.218 4.562 4.340 0.006 0.000 0.271 407 R C -1.200 175.191 176.300 0.153 0.000 1.078 407 R CA -0.797 55.157 56.100 -0.244 0.000 1.127 407 R CB 0.590 30.613 30.300 -0.463 0.000 1.038 407 R HN 0.014 nan 8.270 nan 0.000 0.500 408 P HA 0.146 nan 4.420 nan 0.000 0.281 408 P C -0.177 177.249 177.300 0.211 0.000 1.291 408 P CA 0.203 63.455 63.100 0.254 0.000 0.906 408 P CB 0.659 32.503 31.700 0.240 0.000 1.388 409 E N 0.454 120.811 120.200 0.260 0.000 2.147 409 E HA -0.140 4.213 4.350 0.006 0.000 0.199 409 E C 1.987 178.546 176.600 -0.067 0.000 1.005 409 E CA 1.348 57.839 56.400 0.152 0.000 0.810 409 E CB -1.227 28.622 29.700 0.247 0.000 0.736 409 E HN 0.076 nan 8.360 nan 0.000 0.460 410 V N 0.475 120.257 119.914 -0.221 0.000 2.283 410 V HA -0.183 3.940 4.120 0.006 0.000 0.243 410 V C 2.145 177.710 176.094 -0.881 0.000 1.039 410 V CA 1.471 63.368 62.300 -0.671 0.000 1.016 410 V CB -0.365 30.845 31.823 -1.022 0.000 0.650 410 V HN 0.251 nan 8.190 nan 0.000 0.449 411 I N 0.219 120.487 120.570 -0.504 0.000 2.286 411 I HA -0.272 3.901 4.170 0.006 0.000 0.248 411 I C 2.580 178.587 176.117 -0.184 0.000 1.115 411 I CA 1.869 63.016 61.300 -0.254 0.000 1.392 411 I CB -0.350 37.696 38.000 0.076 0.000 1.065 411 I HN 0.476 nan 8.210 nan 0.000 0.418 412 E N 1.067 121.073 120.200 -0.323 0.000 2.038 412 E HA -0.239 4.114 4.350 0.006 0.000 0.195 412 E C 2.230 178.747 176.600 -0.139 0.000 1.000 412 E CA 1.996 58.012 56.400 -0.640 0.000 0.803 412 E CB 0.037 29.425 29.700 -0.520 0.000 0.750 412 E HN 0.355 nan 8.360 nan 0.000 0.448 413 S N -0.112 115.578 115.700 -0.017 0.000 2.399 413 S HA -0.078 4.395 4.470 0.006 0.000 0.231 413 S C 1.595 176.365 174.600 0.284 0.000 1.022 413 S CA 0.861 59.157 58.200 0.160 0.000 0.983 413 S CB -0.357 62.879 63.200 0.061 0.000 0.803 413 S HN 0.334 nan 8.310 nan 0.000 0.480 414 F N -0.021 119.977 119.950 0.081 0.000 2.134 414 F HA -0.191 4.339 4.527 0.006 0.000 0.299 414 F C 2.351 178.212 175.800 0.102 0.000 1.097 414 F CA 1.152 59.230 58.000 0.130 0.000 1.264 414 F CB -0.397 38.719 39.000 0.194 0.000 1.001 414 F HN 0.251 nan 8.300 nan 0.000 0.479 415 Y N 0.201 120.599 120.300 0.164 0.000 2.097 415 Y HA -0.359 4.194 4.550 0.005 0.000 0.282 415 Y C 2.293 178.181 175.900 -0.022 0.000 1.152 415 Y CA 1.743 59.858 58.100 0.025 0.000 1.136 415 Y CB -1.019 37.352 38.460 -0.149 0.000 0.975 415 Y HN -0.012 nan 8.280 nan 0.000 0.498 416 Y N -0.186 120.100 120.300 -0.023 0.000 2.207 416 Y HA -0.275 4.279 4.550 0.006 0.000 0.287 416 Y C 2.680 178.465 175.900 -0.192 0.000 1.156 416 Y CA 1.272 59.299 58.100 -0.121 0.000 1.182 416 Y CB -0.771 37.701 38.460 0.020 0.000 0.979 416 Y HN 0.297 nan 8.280 nan 0.000 0.521 417 A N -0.604 122.185 122.820 -0.052 0.000 1.908 417 A HA -0.286 4.038 4.320 0.006 0.000 0.218 417 A C 2.088 179.483 177.584 -0.315 0.000 1.181 417 A CA 2.037 53.838 52.037 -0.394 0.000 0.627 417 A CB -1.178 17.303 19.000 -0.865 0.000 0.818 417 A HN 0.676 nan 8.150 nan 0.000 0.445 418 H N -0.863 118.066 119.070 -0.236 0.000 2.293 418 H HA -0.103 4.457 4.556 0.006 0.000 0.300 418 H C 2.278 177.494 175.328 -0.186 0.000 1.082 418 H CA 1.261 57.231 56.048 -0.130 0.000 1.308 418 H CB 0.036 29.718 29.762 -0.135 0.000 1.375 418 H HN 0.262 nan 8.280 nan 0.000 0.495 419 R N 0.418 120.658 120.500 -0.433 0.000 2.081 419 R HA -0.088 4.255 4.340 0.006 0.000 0.235 419 R C 2.500 178.660 176.300 -0.234 0.000 1.131 419 R CA 0.970 56.803 56.100 -0.445 0.000 0.960 419 R CB -0.881 29.132 30.300 -0.479 0.000 0.856 419 R HN 0.276 nan 8.270 nan 0.000 0.436 420 V N 0.826 120.656 119.914 -0.141 0.000 2.323 420 V HA -0.181 3.943 4.120 0.006 0.000 0.244 420 V C 2.520 178.576 176.094 -0.064 0.000 1.041 420 V CA 2.287 64.549 62.300 -0.063 0.000 1.025 420 V CB -0.721 31.094 31.823 -0.013 0.000 0.656 420 V HN 0.517 nan 8.190 nan 0.000 0.451 421 T N -3.153 111.357 114.554 -0.073 0.000 3.035 421 T HA 0.245 4.599 4.350 0.006 0.000 0.259 421 T C 1.711 176.409 174.700 -0.003 0.000 1.078 421 T CA 1.266 63.357 62.100 -0.015 0.000 1.132 421 T CB 0.567 69.463 68.868 0.047 0.000 0.900 421 T HN 0.950 nan 8.240 nan 0.000 0.480 422 G N 1.589 110.368 108.800 -0.036 0.000 2.205 422 G HA2 -0.244 3.719 3.960 0.006 0.000 0.261 422 G HA3 -0.244 3.719 3.960 0.006 0.000 0.261 422 G C 0.162 175.118 174.900 0.093 0.000 0.980 422 G CA 0.140 45.211 45.100 -0.049 0.000 0.632 422 G HN 0.617 nan 8.290 nan 0.000 0.533 423 K N 0.627 121.114 120.400 0.144 0.000 2.448 423 K HA 0.203 4.526 4.320 0.006 0.000 0.278 423 K C 1.162 177.780 176.600 0.030 0.000 1.009 423 K CA 0.162 56.486 56.287 0.063 0.000 0.995 423 K CB 1.215 33.732 32.500 0.029 0.000 0.917 423 K HN 0.348 nan 8.250 nan 0.000 0.481 424 E N 2.950 123.076 120.200 -0.122 0.000 2.285 424 E HA -0.059 4.295 4.350 0.006 0.000 0.194 424 E C 1.566 177.935 176.600 -0.385 0.000 0.997 424 E CA 0.477 56.749 56.400 -0.213 0.000 0.845 424 E CB -0.059 29.546 29.700 -0.158 0.000 0.782 424 E HN 0.648 nan 8.360 nan 0.000 0.491 425 I N -0.254 119.977 120.570 -0.564 0.000 2.264 425 I HA -0.332 3.841 4.170 0.006 0.000 0.248 425 I C 1.243 176.652 176.117 -1.180 0.000 1.111 425 I CA 1.361 62.130 61.300 -0.885 0.000 1.382 425 I CB -0.037 37.291 38.000 -1.120 0.000 1.060 425 I HN 0.215 nan 8.210 nan 0.000 0.418 426 Y N 0.292 120.147 120.300 -0.742 0.000 2.293 426 Y HA -0.197 4.356 4.550 0.006 0.000 0.291 426 Y C 2.650 178.313 175.900 -0.394 0.000 1.137 426 Y CA 1.300 59.009 58.100 -0.651 0.000 1.202 426 Y CB -0.444 37.803 38.460 -0.355 0.000 0.990 426 Y HN 0.155 nan 8.280 nan 0.000 0.537 427 R N 0.653 120.935 120.500 -0.363 0.000 2.148 427 R HA -0.130 4.214 4.340 0.006 0.000 0.223 427 R C 1.251 177.509 176.300 -0.071 0.000 1.088 427 R CA 1.683 57.537 56.100 -0.410 0.000 0.985 427 R CB -0.151 29.652 30.300 -0.829 0.000 0.880 427 R HN 0.176 nan 8.270 nan 0.000 0.451 428 D N -0.340 119.999 120.400 -0.101 0.000 2.123 428 D HA -0.148 4.496 4.640 0.006 0.000 0.200 428 D C 1.328 177.826 176.300 0.331 0.000 0.976 428 D CA 0.908 54.979 54.000 0.118 0.000 0.831 428 D CB -0.276 40.517 40.800 -0.012 0.000 0.974 428 D HN 0.308 nan 8.370 nan 0.000 0.469 429 W N 1.094 122.354 121.300 -0.067 0.000 2.421 429 W HA -0.038 4.625 4.660 0.005 0.000 0.270 429 W C 2.160 178.819 176.519 0.233 0.000 1.233 429 W CA 0.080 57.352 57.345 -0.122 0.000 1.226 429 W CB -1.073 27.908 29.460 -0.799 0.000 1.121 429 W HN -0.127 nan 8.180 nan 0.000 0.579 430 V N -0.690 119.549 119.914 0.542 0.000 2.407 430 V HA -0.247 3.877 4.120 0.006 0.000 0.245 430 V C 2.079 178.529 176.094 0.593 0.000 1.041 430 V CA 1.694 64.360 62.300 0.610 0.000 1.040 430 V CB -0.947 31.169 31.823 0.489 0.000 0.671 430 V HN 0.303 nan 8.190 nan 0.000 0.455 431 W N 1.399 122.950 121.300 0.419 0.000 2.381 431 W HA -0.177 4.487 4.660 0.007 0.000 0.301 431 W C 2.089 178.806 176.519 0.330 0.000 1.205 431 W CA 1.840 59.407 57.345 0.369 0.000 1.285 431 W CB -0.270 29.358 29.460 0.281 0.000 1.133 431 W HN 0.388 nan 8.180 nan 0.000 0.521 432 N N 0.404 119.275 118.700 0.285 0.000 2.166 432 N HA -0.154 4.590 4.740 0.006 0.000 0.186 432 N C 2.003 177.567 175.510 0.091 0.000 1.019 432 N CA 1.296 54.422 53.050 0.126 0.000 0.856 432 N CB -0.407 38.207 38.487 0.212 0.000 0.993 432 N HN 0.066 nan 8.380 nan 0.000 0.426 433 A N 1.052 124.012 122.820 0.233 0.000 1.873 433 A HA -0.134 4.190 4.320 0.006 0.000 0.215 433 A C 1.948 179.608 177.584 0.127 0.000 1.186 433 A CA 0.876 53.064 52.037 0.252 0.000 0.616 433 A CB -0.870 18.346 19.000 0.360 0.000 0.823 433 A HN 0.363 nan 8.150 nan 0.000 0.442 434 F N 0.864 120.814 119.950 0.002 0.000 2.126 434 F HA -0.160 4.370 4.527 0.005 0.000 0.299 434 F C 2.172 177.829 175.800 -0.239 0.000 1.096 434 F CA 1.892 59.834 58.000 -0.096 0.000 1.255 434 F CB -0.336 38.615 39.000 -0.082 0.000 0.997 434 F HN 0.025 nan 8.300 nan 0.000 0.479 435 V N 0.519 120.131 119.914 -0.503 0.000 2.295 435 V HA -0.288 3.836 4.120 0.006 0.000 0.246 435 V C 2.778 178.664 176.094 -0.347 0.000 1.049 435 V CA 1.773 63.738 62.300 -0.557 0.000 1.024 435 V CB -1.547 29.971 31.823 -0.509 0.000 0.648 435 V HN 0.487 nan 8.190 nan 0.000 0.447 436 A N -0.041 122.646 122.820 -0.222 0.000 1.908 436 A HA -0.201 4.123 4.320 0.006 0.000 0.218 436 A C 2.178 179.659 177.584 -0.172 0.000 1.181 436 A CA 2.065 54.010 52.037 -0.153 0.000 0.627 436 A CB -0.573 18.365 19.000 -0.103 0.000 0.818 436 A HN 0.514 nan 8.150 nan 0.000 0.445 437 I N -0.339 120.106 120.570 -0.208 0.000 2.226 437 I HA -0.255 3.919 4.170 0.006 0.000 0.245 437 I C 2.410 178.440 176.117 -0.145 0.000 1.100 437 I CA 1.732 62.933 61.300 -0.164 0.000 1.374 437 I CB -0.432 37.480 38.000 -0.147 0.000 1.057 437 I HN 0.448 nan 8.210 nan 0.000 0.413 438 N N 0.591 119.090 118.700 -0.335 0.000 2.223 438 N HA -0.180 4.564 4.740 0.006 0.000 0.185 438 N C 1.893 177.376 175.510 -0.044 0.000 1.016 438 N CA 1.780 54.726 53.050 -0.173 0.000 0.863 438 N CB 0.018 38.229 38.487 -0.460 0.000 0.983 438 N HN 0.369 nan 8.380 nan 0.000 0.429 439 S N -2.717 112.924 115.700 -0.098 0.000 2.458 439 S HA 0.056 4.530 4.470 0.006 0.000 0.223 439 S C 1.775 176.361 174.600 -0.023 0.000 1.019 439 S CA 0.854 59.020 58.200 -0.056 0.000 0.937 439 S CB -0.342 62.818 63.200 -0.068 0.000 0.788 439 S HN 0.210 nan 8.310 nan 0.000 0.511 440 T N 1.050 115.592 114.554 -0.019 0.000 2.976 440 T HA 0.085 4.439 4.350 0.006 0.000 0.257 440 T C 1.689 176.422 174.700 0.056 0.000 1.051 440 T CA 1.121 63.224 62.100 0.006 0.000 1.141 440 T CB -0.424 68.433 68.868 -0.018 0.000 0.881 440 T HN 0.535 nan 8.240 nan 0.000 0.461 441 C N 0.820 120.188 119.300 0.114 0.000 2.912 441 C HA 0.379 4.843 4.460 0.006 0.000 0.274 441 C C 1.285 176.399 174.990 0.206 0.000 1.248 441 C CA -1.124 58.009 59.018 0.192 0.000 1.694 441 C CB -0.856 27.050 27.740 0.277 0.000 2.024 441 C HN 0.399 nan 8.230 nan 0.000 0.605 442 R N 2.407 123.002 120.500 0.159 0.000 2.489 442 R HA 0.313 4.657 4.340 0.006 0.000 0.287 442 R C 0.453 176.684 176.300 -0.114 0.000 1.053 442 R CA 0.925 56.953 56.100 -0.120 0.000 1.036 442 R CB 0.543 30.745 30.300 -0.164 0.000 0.966 442 R HN 0.579 nan 8.270 nan 0.000 0.432 443 T N -0.638 113.828 114.554 -0.147 0.000 2.807 443 T HA 0.227 4.580 4.350 0.006 0.000 0.277 443 T C 0.485 175.187 174.700 0.003 0.000 1.006 443 T CA -0.861 61.201 62.100 -0.064 0.000 1.006 443 T CB 1.277 70.107 68.868 -0.064 0.000 1.274 443 T HN 0.475 nan 8.240 nan 0.000 0.569 444 D N 0.672 121.074 120.400 0.003 0.000 2.144 444 D HA -0.061 4.583 4.640 0.006 0.000 0.199 444 D C 2.219 178.557 176.300 0.064 0.000 0.984 444 D CA 1.917 55.956 54.000 0.065 0.000 0.834 444 D CB -0.194 40.621 40.800 0.025 0.000 0.955 444 D HN 0.663 nan 8.370 nan 0.000 0.465 445 S N -1.282 114.379 115.700 -0.065 0.000 2.492 445 S HA 0.371 4.844 4.470 0.006 0.000 0.218 445 S C 1.152 175.546 174.600 -0.344 0.000 1.016 445 S CA 0.548 58.670 58.200 -0.129 0.000 0.916 445 S CB 1.359 64.510 63.200 -0.083 0.000 0.791 445 S HN 0.310 nan 8.310 nan 0.000 0.513 446 G N 0.316 108.907 108.800 -0.349 0.000 2.725 446 G HA2 0.473 4.436 3.960 0.006 0.000 0.098 446 G HA3 0.473 4.436 3.960 0.006 0.000 0.098 446 G C -1.799 172.754 174.900 -0.579 0.000 1.188 446 G CA -0.759 44.069 45.100 -0.455 0.000 1.237 446 G HN 0.229 nan 8.290 nan 0.000 0.596 447 F N 0.978 120.916 119.950 -0.020 0.000 2.576 447 F HA 0.843 5.373 4.527 0.005 0.000 0.313 447 F C 0.459 176.236 175.800 -0.040 0.000 1.078 447 F CA -0.302 57.692 58.000 -0.009 0.000 0.921 447 F CB 2.629 41.613 39.000 -0.026 0.000 1.232 447 F HN 0.707 nan 8.300 nan 0.000 0.459 448 A N 1.133 124.045 122.820 0.153 0.000 2.469 448 A HA 0.909 5.232 4.320 0.006 0.000 0.299 448 A C -0.923 176.692 177.584 0.052 0.000 1.098 448 A CA -0.684 51.396 52.037 0.073 0.000 0.737 448 A CB 1.105 20.142 19.000 0.062 0.000 1.312 448 A HN 1.025 nan 8.150 nan 0.000 0.414 449 A N 0.116 122.912 122.820 -0.041 0.000 2.366 449 A HA 0.587 4.910 4.320 0.006 0.000 0.249 449 A C 0.345 177.889 177.584 -0.067 0.000 1.084 449 A CA 0.361 52.281 52.037 -0.196 0.000 0.794 449 A CB -0.076 18.610 19.000 -0.522 0.000 1.034 449 A HN 2.165 nan 8.150 nan 0.000 0.491 450 V N -0.428 119.454 119.914 -0.054 0.000 2.864 450 V HA 0.646 4.769 4.120 0.006 0.000 0.314 450 V C 0.842 177.033 176.094 0.162 0.000 1.073 450 V CA 0.128 62.503 62.300 0.125 0.000 0.956 450 V CB 1.163 33.060 31.823 0.124 0.000 1.023 450 V HN 1.312 nan 8.190 nan 0.000 0.435 451 S N 0.281 116.190 115.700 0.348 0.000 2.414 451 S HA 0.018 4.492 4.470 0.006 0.000 0.227 451 S C 0.542 175.252 174.600 0.183 0.000 1.022 451 S CA 1.160 59.584 58.200 0.373 0.000 0.958 451 S CB -0.177 63.179 63.200 0.259 0.000 0.797 451 S HN 0.937 nan 8.310 nan 0.000 0.493 452 D N 1.192 121.664 120.400 0.119 0.000 2.479 452 D HA 0.260 4.904 4.640 0.006 0.000 0.246 452 D C 0.860 177.185 176.300 0.042 0.000 1.336 452 D CA -0.304 53.739 54.000 0.072 0.000 0.967 452 D CB 2.170 42.998 40.800 0.047 0.000 1.275 452 D HN 0.109 nan 8.370 nan 0.000 0.577 453 V N 1.920 121.854 119.914 0.033 0.000 3.078 453 V HA -0.007 4.116 4.120 0.006 0.000 0.265 453 V C 1.108 177.186 176.094 -0.026 0.000 1.122 453 V CA 1.043 63.335 62.300 -0.014 0.000 1.141 453 V CB -0.508 31.284 31.823 -0.051 0.000 0.735 453 V HN 0.278 nan 8.190 nan 0.000 0.498 454 N N 0.408 119.094 118.700 -0.023 0.000 2.238 454 N HA 0.211 4.955 4.740 0.006 0.000 0.222 454 N C -0.044 175.445 175.510 -0.036 0.000 1.133 454 N CA -0.071 52.951 53.050 -0.047 0.000 0.854 454 N CB 0.152 38.565 38.487 -0.124 0.000 1.041 454 N HN 0.621 nan 8.380 nan 0.000 0.510 455 K N -0.211 120.180 120.400 -0.016 0.000 2.385 455 K HA 0.578 4.901 4.320 0.006 0.000 0.248 455 K C -0.797 175.801 176.600 -0.003 0.000 0.955 455 K CA -1.104 55.178 56.287 -0.008 0.000 0.816 455 K CB 1.923 34.423 32.500 -0.001 0.000 1.250 455 K HN 0.016 nan 8.250 nan 0.000 0.434 456 A N 1.979 124.798 122.820 -0.002 0.000 2.580 456 A HA -0.042 4.281 4.320 0.006 0.000 0.244 456 A C 0.170 177.755 177.584 0.003 0.000 1.045 456 A CA 0.770 52.807 52.037 -0.001 0.000 0.761 456 A CB -0.845 18.155 19.000 -0.000 0.000 0.962 456 A HN 1.052 nan 8.150 nan 0.000 0.512 457 N N 0.712 119.412 118.700 0.001 0.000 2.800 457 N HA -0.239 4.505 4.740 0.006 0.000 0.250 457 N C 0.890 176.411 175.510 0.019 0.000 1.078 457 N CA 1.025 54.079 53.050 0.007 0.000 0.804 457 N CB -1.297 37.194 38.487 0.008 0.000 1.135 457 N HN 2.084 nan 8.380 nan 0.000 0.565 458 G N -1.161 107.648 108.800 0.016 0.000 2.168 458 G HA2 -0.053 3.911 3.960 0.006 0.000 0.263 458 G HA3 -0.053 3.911 3.960 0.006 0.000 0.263 458 G C 1.035 175.968 174.900 0.055 0.000 0.977 458 G CA 1.007 46.127 45.100 0.034 0.000 0.659 458 G HN 1.526 nan 8.290 nan 0.000 0.533 459 G N -1.348 107.476 108.800 0.040 0.000 2.728 459 G HA2 0.050 4.013 3.960 0.006 0.000 0.269 459 G HA3 0.050 4.013 3.960 0.006 0.000 0.269 459 G C 0.282 175.211 174.900 0.048 0.000 1.334 459 G CA 0.566 45.692 45.100 0.043 0.000 0.974 459 G HN 1.805 nan 8.290 nan 0.000 0.550 460 S N 0.982 116.724 115.700 0.070 0.000 2.536 460 S HA 0.644 5.117 4.470 0.006 0.000 0.298 460 S C -0.211 174.466 174.600 0.128 0.000 1.083 460 S CA -0.656 57.580 58.200 0.060 0.000 0.995 460 S CB 1.934 65.142 63.200 0.012 0.000 1.058 460 S HN 0.646 nan 8.310 nan 0.000 0.488 461 K N 1.353 121.816 120.400 0.105 0.000 2.174 461 K HA 0.368 4.692 4.320 0.006 0.000 0.275 461 K C -1.184 175.535 176.600 0.199 0.000 1.015 461 K CA -0.348 56.036 56.287 0.163 0.000 0.933 461 K CB 0.508 33.061 32.500 0.088 0.000 1.025 461 K HN 0.461 nan 8.250 nan 0.000 0.463 462 Y N 0.557 120.854 120.300 -0.005 0.000 2.335 462 Y HA 0.038 4.591 4.550 0.006 0.000 0.323 462 Y C 0.581 176.464 175.900 -0.027 0.000 1.224 462 Y CA -0.896 57.195 58.100 -0.015 0.000 1.241 462 Y CB 0.783 39.234 38.460 -0.015 0.000 1.235 462 Y HN 0.544 nan 8.280 nan 0.000 0.492 463 D N 2.114 122.579 120.400 0.108 0.000 2.896 463 D HA 0.064 4.707 4.640 0.006 0.000 0.240 463 D C -0.823 175.503 176.300 0.043 0.000 1.193 463 D CA 0.155 54.177 54.000 0.036 0.000 0.983 463 D CB -0.607 40.183 40.800 -0.017 0.000 1.074 463 D HN 0.510 nan 8.370 nan 0.000 0.496 464 N N 1.551 120.288 118.700 0.060 0.000 2.324 464 N HA 0.149 4.892 4.740 0.006 0.000 0.285 464 N C -1.807 173.679 175.510 -0.041 0.000 1.076 464 N CA -0.390 52.668 53.050 0.015 0.000 0.864 464 N CB 1.602 40.117 38.487 0.046 0.000 1.632 464 N HN 0.139 nan 8.380 nan 0.000 0.478 465 Q N 2.977 122.731 119.800 -0.076 0.000 2.786 465 Q HA 0.163 4.507 4.340 0.006 0.000 0.240 465 Q C -1.073 174.798 176.000 -0.216 0.000 0.928 465 Q CA -0.565 55.163 55.803 -0.126 0.000 0.721 465 Q CB 0.980 29.679 28.738 -0.064 0.000 1.318 465 Q HN 0.525 nan 8.270 nan 0.000 0.474 466 E N 0.911 120.864 120.200 -0.412 0.000 2.415 466 E HA -0.031 4.323 4.350 0.006 0.000 0.262 466 E C 1.019 177.283 176.600 -0.560 0.000 1.038 466 E CA 0.593 56.588 56.400 -0.674 0.000 0.921 466 E CB 1.274 30.038 29.700 -1.558 0.000 0.950 466 E HN 0.802 nan 8.360 nan 0.000 0.438 467 S N 2.307 117.803 115.700 -0.341 0.000 2.419 467 S HA -0.219 4.254 4.470 0.006 0.000 0.235 467 S C 1.606 176.233 174.600 0.045 0.000 1.019 467 S CA 1.261 59.431 58.200 -0.050 0.000 0.982 467 S CB -0.586 62.604 63.200 -0.017 0.000 0.789 467 S HN 0.555 nan 8.310 nan 0.000 0.490 468 F N 1.166 121.152 119.950 0.060 0.000 2.722 468 F HA 0.318 4.848 4.527 0.006 0.000 0.298 468 F C 1.742 177.558 175.800 0.027 0.000 1.175 468 F CA -0.541 57.487 58.000 0.047 0.000 1.462 468 F CB -0.691 38.327 39.000 0.030 0.000 1.111 468 F HN 0.170 nan 8.300 nan 0.000 0.592 469 L N 0.009 121.272 121.223 0.066 0.000 2.072 469 L HA -0.105 4.239 4.340 0.006 0.000 0.205 469 L C 1.930 178.767 176.870 -0.055 0.000 1.079 469 L CA 2.020 56.824 54.840 -0.059 0.000 0.752 469 L CB -0.934 40.923 42.059 -0.336 0.000 0.906 469 L HN 0.190 nan 8.230 nan 0.000 0.436 470 F N 0.455 120.466 119.950 0.101 0.000 2.163 470 F HA -0.045 4.485 4.527 0.006 0.000 0.297 470 F C 2.706 178.644 175.800 0.231 0.000 1.094 470 F CA 1.202 59.312 58.000 0.184 0.000 1.290 470 F CB -0.690 38.389 39.000 0.131 0.000 1.017 470 F HN 0.165 nan 8.300 nan 0.000 0.483 471 A N -0.242 122.786 122.820 0.348 0.000 1.897 471 A HA -0.105 4.219 4.320 0.006 0.000 0.215 471 A C 1.942 179.529 177.584 0.005 0.000 1.181 471 A CA 1.789 53.922 52.037 0.159 0.000 0.620 471 A CB -0.399 18.644 19.000 0.072 0.000 0.821 471 A HN 0.432 nan 8.150 nan 0.000 0.443 472 E N -1.112 119.137 120.200 0.081 0.000 2.280 472 E HA 0.064 4.418 4.350 0.006 0.000 0.197 472 E C 1.922 178.603 176.600 0.136 0.000 0.913 472 E CA 0.538 56.956 56.400 0.030 0.000 0.995 472 E CB -0.205 29.593 29.700 0.163 0.000 0.991 472 E HN 0.207 nan 8.360 nan 0.000 0.484 473 V N 2.233 122.275 119.914 0.214 0.000 2.252 473 V HA -0.308 3.815 4.120 0.006 0.000 0.249 473 V C 2.416 178.634 176.094 0.208 0.000 1.056 473 V CA 1.722 64.163 62.300 0.236 0.000 1.022 473 V CB -0.436 31.504 31.823 0.195 0.000 0.641 473 V HN 0.326 nan 8.190 nan 0.000 0.445 474 M N -0.538 119.167 119.600 0.175 0.000 2.175 474 M HA -0.120 4.363 4.480 0.006 0.000 0.264 474 M C 2.166 178.526 176.300 0.099 0.000 1.063 474 M CA 1.661 57.076 55.300 0.192 0.000 1.119 474 M CB -1.073 31.744 32.600 0.363 0.000 1.377 474 M HN 0.399 nan 8.290 nan 0.000 0.415 475 K N -0.038 120.362 120.400 0.000 0.000 1.984 475 K HA -0.157 4.167 4.320 0.006 0.000 0.209 475 K C 1.989 178.507 176.600 -0.137 0.000 1.046 475 K CA 1.447 57.652 56.287 -0.138 0.000 0.934 475 K CB -0.267 32.046 32.500 -0.311 0.000 0.717 475 K HN 0.210 nan 8.250 nan 0.000 0.438 476 Y N 1.006 121.249 120.300 -0.095 0.000 2.207 476 Y HA -0.217 4.336 4.550 0.005 0.000 0.287 476 Y C 2.636 178.536 175.900 -0.000 0.000 1.156 476 Y CA 1.177 59.153 58.100 -0.206 0.000 1.182 476 Y CB 0.063 38.428 38.460 -0.158 0.000 0.979 476 Y HN 0.167 nan 8.280 nan 0.000 0.521 477 S N -0.945 114.898 115.700 0.237 0.000 2.383 477 S HA -0.208 4.265 4.470 0.006 0.000 0.227 477 S C 1.630 176.380 174.600 0.251 0.000 1.026 477 S CA 1.176 59.512 58.200 0.227 0.000 0.981 477 S CB -0.529 62.709 63.200 0.063 0.000 0.818 477 S HN 0.494 nan 8.310 nan 0.000 0.472 478 Y N 2.148 122.475 120.300 0.044 0.000 2.109 478 Y HA -0.067 4.486 4.550 0.005 0.000 0.285 478 Y C 1.881 177.858 175.900 0.129 0.000 1.131 478 Y CA 1.064 59.194 58.100 0.049 0.000 1.121 478 Y CB -0.692 37.738 38.460 -0.050 0.000 0.987 478 Y HN 0.058 nan 8.280 nan 0.000 0.495 479 L N 0.738 122.023 121.223 0.102 0.000 2.089 479 L HA -0.260 4.084 4.340 0.006 0.000 0.213 479 L C 2.676 179.679 176.870 0.223 0.000 1.079 479 L CA 2.080 56.989 54.840 0.115 0.000 0.758 479 L CB -1.685 40.409 42.059 0.059 0.000 0.891 479 L HN 0.383 nan 8.230 nan 0.000 0.433 480 A N -1.601 121.374 122.820 0.258 0.000 2.076 480 A HA -0.219 4.104 4.320 0.006 0.000 0.220 480 A C 1.688 179.113 177.584 -0.265 0.000 1.160 480 A CA 1.992 54.093 52.037 0.106 0.000 0.653 480 A CB -0.743 18.258 19.000 0.002 0.000 0.801 480 A HN 0.656 nan 8.150 nan 0.000 0.455 481 H N -1.378 117.703 119.070 0.018 0.000 3.058 481 H HA 0.228 4.787 4.556 0.006 0.000 0.266 481 H C 0.996 176.232 175.328 -0.152 0.000 1.135 481 H CA 0.289 56.296 56.048 -0.068 0.000 1.174 481 H CB 0.338 30.042 29.762 -0.098 0.000 1.581 481 H HN 0.496 nan 8.280 nan 0.000 0.553 482 S N 0.784 116.384 115.700 -0.167 0.000 2.681 482 S HA 0.158 4.632 4.470 0.006 0.000 0.270 482 S C 0.395 174.950 174.600 -0.073 0.000 1.209 482 S CA -1.087 56.956 58.200 -0.263 0.000 0.988 482 S CB 1.412 64.225 63.200 -0.645 0.000 1.006 482 S HN 0.466 nan 8.310 nan 0.000 0.558 483 E N 0.101 120.279 120.200 -0.038 0.000 2.390 483 E HA 0.167 4.520 4.350 0.006 0.000 0.261 483 E C -0.596 175.994 176.600 -0.017 0.000 1.076 483 E CA -0.691 55.699 56.400 -0.017 0.000 0.905 483 E CB 0.208 29.901 29.700 -0.013 0.000 0.984 483 E HN 0.590 nan 8.360 nan 0.000 0.427 484 D N 0.591 120.961 120.400 -0.051 0.000 2.449 484 D HA 0.296 4.939 4.640 0.006 0.000 0.236 484 D C -0.973 175.210 176.300 -0.195 0.000 1.149 484 D CA 0.666 54.614 54.000 -0.087 0.000 0.878 484 D CB 0.920 41.667 40.800 -0.087 0.000 1.198 484 D HN 0.650 nan 8.370 nan 0.000 0.446 485 A N 1.488 124.121 122.820 -0.311 0.000 2.564 485 A HA 0.622 4.946 4.320 0.006 0.000 0.291 485 A C 0.450 177.709 177.584 -0.541 0.000 1.102 485 A CA -0.010 51.642 52.037 -0.642 0.000 0.660 485 A CB 0.411 18.564 19.000 -1.411 0.000 1.283 485 A HN 0.496 nan 8.150 nan 0.000 0.430 486 A N -0.685 121.796 122.820 -0.565 0.000 1.972 486 A HA 0.011 4.334 4.320 0.006 0.000 0.219 486 A C 1.475 178.969 177.584 -0.150 0.000 1.169 486 A CA 2.135 54.043 52.037 -0.215 0.000 0.635 486 A CB -0.950 18.021 19.000 -0.048 0.000 0.810 486 A HN 1.801 nan 8.150 nan 0.000 0.446 487 W N 0.027 121.146 121.300 -0.302 0.000 3.077 487 W HA 0.254 4.917 4.660 0.005 0.000 0.245 487 W C 0.300 176.828 176.519 0.016 0.000 1.316 487 W CA -0.364 56.693 57.345 -0.479 0.000 1.537 487 W CB -0.521 28.573 29.460 -0.610 0.000 1.131 487 W HN 0.106 nan 8.180 nan 0.000 0.695 488 Q N 1.302 121.271 119.800 0.281 0.000 2.299 488 Q HA 0.213 4.556 4.340 0.006 0.000 0.246 488 Q C 0.080 176.290 176.000 0.350 0.000 0.935 488 Q CA -0.479 55.554 55.803 0.383 0.000 0.887 488 Q CB 2.508 31.357 28.738 0.184 0.000 1.223 488 Q HN -0.088 nan 8.270 nan 0.000 0.439 489 V N 3.507 123.662 119.914 0.403 0.000 2.655 489 V HA -0.038 4.085 4.120 0.006 0.000 0.300 489 V C 0.468 176.647 176.094 0.142 0.000 1.044 489 V CA 0.281 62.766 62.300 0.308 0.000 1.095 489 V CB 0.758 32.724 31.823 0.238 0.000 0.952 489 V HN 0.639 nan 8.190 nan 0.000 0.485 490 Q N 3.214 123.103 119.800 0.148 0.000 2.378 490 Q HA 0.559 4.903 4.340 0.006 0.000 0.276 490 Q C -0.785 175.259 176.000 0.073 0.000 1.083 490 Q CA -0.998 54.849 55.803 0.074 0.000 0.856 490 Q CB 2.277 31.057 28.738 0.069 0.000 1.383 490 Q HN 0.605 nan 8.270 nan 0.000 0.458 491 K N -0.201 120.221 120.400 0.036 0.000 2.090 491 K HA 0.551 4.875 4.320 0.006 0.000 0.250 491 K C 0.666 177.295 176.600 0.048 0.000 1.004 491 K CA 0.231 56.542 56.287 0.040 0.000 0.919 491 K CB 0.512 33.019 32.500 0.013 0.000 1.045 491 K HN 0.805 nan 8.250 nan 0.000 0.471 492 G N 0.714 109.548 108.800 0.057 0.000 2.614 492 G HA2 -0.346 3.617 3.960 0.006 0.000 0.303 492 G HA3 -0.346 3.617 3.960 0.006 0.000 0.303 492 G C 0.617 175.553 174.900 0.060 0.000 1.270 492 G CA 0.132 45.267 45.100 0.059 0.000 0.988 492 G HN 0.787 nan 8.290 nan 0.000 0.551 493 G N -0.432 108.394 108.800 0.043 0.000 3.518 493 G HA2 0.455 4.418 3.960 0.006 0.000 0.273 493 G HA3 0.455 4.418 3.960 0.006 0.000 0.273 493 G C 1.030 175.940 174.900 0.015 0.000 1.199 493 G CA 0.901 46.016 45.100 0.026 0.000 0.899 493 G HN 0.614 nan 8.290 nan 0.000 0.533 494 K N 0.076 120.493 120.400 0.028 0.000 2.459 494 K HA 0.044 4.367 4.320 0.006 0.000 0.193 494 K C 0.201 176.828 176.600 0.045 0.000 1.030 494 K CA -0.205 56.098 56.287 0.026 0.000 1.026 494 K CB 0.117 32.631 32.500 0.023 0.000 0.809 494 K HN 0.288 nan 8.250 nan 0.000 0.504 495 N N 0.616 119.354 118.700 0.064 0.000 2.483 495 N HA -0.041 4.703 4.740 0.006 0.000 0.264 495 N C 0.740 176.294 175.510 0.073 0.000 1.197 495 N CA 0.229 53.342 53.050 0.105 0.000 0.927 495 N CB 1.094 39.661 38.487 0.134 0.000 1.065 495 N HN 0.069 nan 8.380 nan 0.000 0.461 496 T N -1.481 113.152 114.554 0.132 0.000 2.971 496 T HA 0.252 4.605 4.350 0.006 0.000 0.252 496 T C -0.007 174.684 174.700 -0.015 0.000 1.022 496 T CA 0.149 62.284 62.100 0.057 0.000 0.980 496 T CB 0.094 69.033 68.868 0.118 0.000 1.044 496 T HN 0.172 nan 8.240 nan 0.000 0.501 497 F N 0.754 120.736 119.950 0.053 0.000 2.579 497 F HA 0.749 5.280 4.527 0.007 0.000 0.324 497 F C -0.614 175.230 175.800 0.073 0.000 1.058 497 F CA -1.461 56.563 58.000 0.041 0.000 0.944 497 F CB 2.306 41.317 39.000 0.019 0.000 1.245 497 F HN -0.109 nan 8.300 nan 0.000 0.477 498 V N 2.952 122.990 119.914 0.206 0.000 2.686 498 V HA 0.481 4.605 4.120 0.006 0.000 0.306 498 V C -1.642 174.524 176.094 0.120 0.000 1.065 498 V CA -0.697 61.724 62.300 0.201 0.000 0.894 498 V CB 1.508 33.408 31.823 0.130 0.000 1.004 498 V HN 0.569 nan 8.190 nan 0.000 0.424 499 Y N 6.649 127.098 120.300 0.247 0.000 2.335 499 Y HA 0.342 4.896 4.550 0.006 0.000 0.331 499 Y C 1.087 177.096 175.900 0.181 0.000 1.094 499 Y CA 0.045 58.286 58.100 0.234 0.000 1.253 499 Y CB 0.778 39.421 38.460 0.305 0.000 1.203 499 Y HN 0.843 nan 8.280 nan 0.000 0.508 500 N N 0.438 119.293 118.700 0.259 0.000 2.322 500 N HA -0.048 4.695 4.740 0.006 0.000 0.270 500 N C 0.957 176.720 175.510 0.422 0.000 1.286 500 N CA 0.266 53.475 53.050 0.266 0.000 0.948 500 N CB 0.648 39.297 38.487 0.269 0.000 1.164 500 N HN 0.638 nan 8.380 nan 0.000 0.551 501 T N -1.258 113.619 114.554 0.538 0.000 3.113 501 T HA -0.099 4.255 4.350 0.006 0.000 0.263 501 T C 0.729 175.556 174.700 0.211 0.000 1.143 501 T CA 0.968 63.288 62.100 0.368 0.000 1.090 501 T CB -0.248 68.748 68.868 0.213 0.000 0.922 501 T HN 0.631 nan 8.240 nan 0.000 0.521 502 E N 0.049 120.337 120.200 0.148 0.000 2.569 502 E HA 0.565 4.919 4.350 0.006 0.000 0.205 502 E C 0.695 177.161 176.600 -0.223 0.000 1.006 502 E CA 0.444 56.833 56.400 -0.018 0.000 0.985 502 E CB -0.330 29.354 29.700 -0.026 0.000 1.060 502 E HN 0.301 nan 8.360 nan 0.000 0.460 503 A N 0.882 123.717 122.820 0.025 0.000 2.872 503 A HA -0.201 4.123 4.320 0.006 0.000 0.273 503 A C -0.612 176.970 177.584 -0.002 0.000 1.442 503 A CA 0.969 53.022 52.037 0.025 0.000 0.801 503 A CB -2.383 16.407 19.000 -0.351 0.000 1.031 503 A HN 0.457 nan 8.150 nan 0.000 0.582 504 H N -0.665 118.512 119.070 0.177 0.000 2.597 504 H HA 0.405 4.965 4.556 0.006 0.000 0.303 504 H C -2.838 172.442 175.328 -0.081 0.000 1.057 504 H CA -2.112 53.960 56.048 0.039 0.000 1.261 504 H CB 0.798 30.588 29.762 0.046 0.000 1.397 504 H HN 0.244 nan 8.280 nan 0.000 0.461 505 P HA 0.023 nan 4.420 nan 0.000 0.270 505 P C -0.145 177.234 177.300 0.131 0.000 1.242 505 P CA 0.039 62.918 63.100 -0.368 0.000 0.768 505 P CB 0.507 31.903 31.700 -0.507 0.000 0.820 506 I N 2.100 122.742 120.570 0.120 0.000 2.404 506 I HA 0.193 4.367 4.170 0.006 0.000 0.293 506 I C 0.843 176.926 176.117 -0.057 0.000 0.992 506 I CA -0.708 60.643 61.300 0.085 0.000 1.149 506 I CB 1.422 39.432 38.000 0.016 0.000 1.315 506 I HN 0.235 nan 8.210 nan 0.000 0.446 507 S N 5.452 120.964 115.700 -0.313 0.000 2.549 507 S HA 0.253 4.727 4.470 0.006 0.000 0.286 507 S C 0.313 174.778 174.600 -0.225 0.000 1.314 507 S CA -0.608 57.189 58.200 -0.672 0.000 1.062 507 S CB 0.438 63.292 63.200 -0.577 0.000 0.865 507 S HN 0.412 nan 8.310 nan 0.000 0.498 508 V N 3.307 123.039 119.914 -0.303 0.000 3.185 508 V HA 0.693 4.816 4.120 0.006 0.000 0.305 508 V C 0.869 176.640 176.094 -0.539 0.000 1.090 508 V CA -0.583 61.512 62.300 -0.342 0.000 1.107 508 V CB -0.498 31.159 31.823 -0.276 0.000 1.061 508 V HN 1.123 nan 8.190 nan 0.000 0.480 509 A N 3.202 125.425 122.820 -0.995 0.000 2.520 509 A HA 0.537 4.860 4.320 0.006 0.000 0.235 509 A C 0.791 178.172 177.584 -0.338 0.000 1.065 509 A CA 0.162 51.783 52.037 -0.693 0.000 0.764 509 A CB -0.351 18.234 19.000 -0.692 0.000 1.002 509 A HN 1.261 nan 8.150 nan 0.000 0.502 510 R N 0.000 120.374 120.500 -0.210 0.000 2.786 510 R HA 0.000 4.344 4.340 0.006 0.000 0.208 510 R CA 0.000 56.016 56.100 -0.140 0.000 0.921 510 R CB 0.000 30.218 30.300 -0.136 0.000 0.687 510 R HN 0.000 nan 8.270 nan 0.000 0.535