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 2b56_1_A DATA FIRST_RESID 30 DATA SEQUENCE NPSPDHYAVW GKAIMAENNR RVGPEHMFRT AIRAQQQLQG LADKWTPDAK DATA SEQUENCE VYCCGSMVTY GQMERGSDLD LACMFDDPYP SHEVQAKRTD KLRTVIKRYV DATA SEQUENCE PHYLRNNLLG LTEARTPVVK LRFANDEKVA RARYTPLSEE EDRKARTALL DATA SEQUENCE DVRNQCVGDN DVEYIAEKMG RDNVEGIRVD RTTYGCRIAI QCTSKEQMIE DATA SEQUENCE AIGFFPDGKI MTRGMREDYT RDVLDVRFVP EMFMYRWDIS FVGYGVKNSY DATA SEQUENCE LIRHYLHNGP VAARHTAMAV KAWGKATNVG AGSGAMLTSY AVTVMFIYYL DATA SEQUENCE LVTRQVLWVD PWSLPHPAHL PRYPDFSPLY DCDPTELGRL LHGFFIFYAH DATA SEQUENCE HFDYEREVVS LNRNRRSYRS DIGWNFPQNK KGTFSYNFCI EDPYEDVGTG DATA SEQUENCE GLNLVRHLHP AKFQLVKQEF LRAAQCMERF LPTNAPEKSI LGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 30 N HA 0.000 nan 4.740 nan 0.000 0.220 30 N C 0.000 175.467 175.510 -0.072 0.000 1.280 30 N CA 0.000 53.032 53.050 -0.029 0.000 0.885 30 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 31 P HA 0.361 nan 4.420 nan 0.000 0.271 31 P C 0.442 177.698 177.300 -0.074 0.000 1.216 31 P CA 0.176 63.109 63.100 -0.279 0.000 0.771 31 P CB 0.936 32.297 31.700 -0.564 0.000 0.864 32 S N 2.987 118.657 115.700 -0.050 0.000 2.614 32 S HA 0.209 4.677 4.470 -0.003 0.000 0.265 32 S C -1.594 173.107 174.600 0.167 0.000 1.303 32 S CA -0.978 57.261 58.200 0.065 0.000 1.000 32 S CB 0.223 63.455 63.200 0.054 0.000 0.935 32 S HN 0.234 nan 8.310 nan 0.000 0.551 33 P HA -0.108 nan 4.420 nan 0.000 0.216 33 P C 0.653 178.075 177.300 0.203 0.000 1.150 33 P CA 1.283 64.525 63.100 0.237 0.000 0.843 33 P CB -0.090 31.699 31.700 0.148 0.000 0.787 34 D N -2.273 118.207 120.400 0.132 0.000 2.144 34 D HA -0.185 4.453 4.640 -0.003 0.000 0.199 34 D C 1.917 178.273 176.300 0.093 0.000 0.984 34 D CA 0.989 55.047 54.000 0.098 0.000 0.834 34 D CB -0.933 39.906 40.800 0.065 0.000 0.955 34 D HN 0.322 nan 8.370 nan 0.000 0.465 35 H N -0.416 118.644 119.070 -0.018 0.000 2.319 35 H HA -0.179 4.375 4.556 -0.003 0.000 0.299 35 H C 1.702 177.032 175.328 0.003 0.000 1.092 35 H CA 1.437 57.438 56.048 -0.079 0.000 1.302 35 H CB -0.090 29.529 29.762 -0.240 0.000 1.373 35 H HN 0.210 nan 8.280 nan 0.000 0.497 36 Y N 0.379 120.824 120.300 0.242 0.000 2.293 36 Y HA -0.073 4.476 4.550 -0.003 0.000 0.291 36 Y C 2.924 178.925 175.900 0.168 0.000 1.137 36 Y CA 0.952 59.180 58.100 0.213 0.000 1.202 36 Y CB -0.691 37.856 38.460 0.146 0.000 0.990 36 Y HN 0.297 nan 8.280 nan 0.000 0.537 37 A N -0.400 122.561 122.820 0.236 0.000 1.933 37 A HA -0.136 4.182 4.320 -0.003 0.000 0.218 37 A C 2.389 180.021 177.584 0.081 0.000 1.175 37 A CA 1.873 53.994 52.037 0.140 0.000 0.628 37 A CB -1.133 17.923 19.000 0.093 0.000 0.814 37 A HN 0.248 nan 8.150 nan 0.000 0.444 38 V N -2.291 117.632 119.914 0.015 0.000 2.343 38 V HA -0.282 3.836 4.120 -0.003 0.000 0.247 38 V C 2.231 178.257 176.094 -0.113 0.000 1.051 38 V CA 1.762 64.001 62.300 -0.101 0.000 1.036 38 V CB -1.059 30.627 31.823 -0.228 0.000 0.654 38 V HN 0.784 nan 8.190 nan 0.000 0.451 39 W N 0.742 122.004 121.300 -0.063 0.000 2.355 39 W HA -0.039 4.619 4.660 -0.003 0.000 0.309 39 W C 2.594 179.125 176.519 0.021 0.000 1.206 39 W CA 1.589 58.934 57.345 0.000 0.000 1.284 39 W CB -0.989 28.512 29.460 0.068 0.000 1.145 39 W HN 0.278 nan 8.180 nan 0.000 0.502 40 G N 0.293 109.254 108.800 0.269 0.000 2.440 40 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.218 40 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.218 40 G C 1.479 176.403 174.900 0.041 0.000 1.154 40 G CA 1.167 46.349 45.100 0.137 0.000 0.767 40 G HN 0.200 nan 8.290 nan 0.000 0.552 41 K N 0.517 120.929 120.400 0.019 0.000 2.057 41 K HA 0.016 4.335 4.320 -0.003 0.000 0.207 41 K C 2.980 179.561 176.600 -0.032 0.000 1.049 41 K CA 1.034 57.305 56.287 -0.026 0.000 0.931 41 K CB -0.253 32.227 32.500 -0.034 0.000 0.714 41 K HN 0.278 nan 8.250 nan 0.000 0.440 42 A N 1.447 124.249 122.820 -0.030 0.000 1.933 42 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 42 A C 2.126 179.726 177.584 0.028 0.000 1.175 42 A CA 1.250 53.267 52.037 -0.033 0.000 0.628 42 A CB -0.539 18.394 19.000 -0.111 0.000 0.814 42 A HN 0.167 nan 8.150 nan 0.000 0.444 43 I N -1.071 119.546 120.570 0.077 0.000 2.179 43 I HA -0.291 3.878 4.170 -0.003 0.000 0.242 43 I C 2.769 178.892 176.117 0.011 0.000 1.088 43 I CA 1.568 62.921 61.300 0.088 0.000 1.357 43 I CB -0.259 37.811 38.000 0.118 0.000 1.051 43 I HN 0.334 nan 8.210 nan 0.000 0.409 44 M N 0.041 119.585 119.600 -0.093 0.000 2.117 44 M HA -0.228 4.250 4.480 -0.003 0.000 0.262 44 M C 2.490 178.761 176.300 -0.048 0.000 1.065 44 M CA 2.037 57.203 55.300 -0.223 0.000 1.114 44 M CB -0.319 32.078 32.600 -0.338 0.000 1.361 44 M HN 0.364 nan 8.290 nan 0.000 0.408 45 A N -0.269 122.538 122.820 -0.022 0.000 1.877 45 A HA -0.221 4.098 4.320 -0.003 0.000 0.216 45 A C 1.878 179.485 177.584 0.037 0.000 1.186 45 A CA 2.091 54.133 52.037 0.009 0.000 0.620 45 A CB -0.711 18.288 19.000 -0.002 0.000 0.822 45 A HN 0.448 nan 8.150 nan 0.000 0.443 46 E N 0.761 120.988 120.200 0.045 0.000 2.077 46 E HA -0.163 4.186 4.350 -0.003 0.000 0.193 46 E C 1.783 178.431 176.600 0.080 0.000 0.989 46 E CA 1.651 58.090 56.400 0.065 0.000 0.800 46 E CB -0.342 29.405 29.700 0.079 0.000 0.746 46 E HN 0.571 nan 8.360 nan 0.000 0.452 47 N N 0.571 119.326 118.700 0.091 0.000 2.104 47 N HA -0.146 4.593 4.740 -0.003 0.000 0.190 47 N C 1.428 176.996 175.510 0.097 0.000 1.024 47 N CA 1.457 54.567 53.050 0.101 0.000 0.853 47 N CB -0.610 37.992 38.487 0.192 0.000 1.008 47 N HN 0.279 nan 8.380 nan 0.000 0.424 48 N N 0.339 119.105 118.700 0.110 0.000 2.244 48 N HA 0.018 4.757 4.740 -0.003 0.000 0.183 48 N C 1.664 177.231 175.510 0.095 0.000 1.016 48 N CA 0.561 53.672 53.050 0.100 0.000 0.866 48 N CB 0.100 38.643 38.487 0.094 0.000 0.980 48 N HN 0.214 nan 8.380 nan 0.000 0.430 49 R N 0.280 120.832 120.500 0.087 0.000 2.115 49 R HA 0.009 4.348 4.340 -0.003 0.000 0.230 49 R C 2.124 178.494 176.300 0.116 0.000 1.111 49 R CA 0.762 56.917 56.100 0.092 0.000 0.976 49 R CB -0.075 30.268 30.300 0.073 0.000 0.870 49 R HN 0.224 nan 8.270 nan 0.000 0.445 50 R N 1.139 121.704 120.500 0.108 0.000 2.073 50 R HA -0.045 4.294 4.340 -0.003 0.000 0.229 50 R C 0.675 177.056 176.300 0.134 0.000 1.120 50 R CA 0.852 57.023 56.100 0.119 0.000 0.967 50 R CB -0.048 30.313 30.300 0.102 0.000 0.862 50 R HN 0.065 nan 8.270 nan 0.000 0.436 51 V N 0.017 120.002 119.914 0.119 0.000 2.715 51 V HA 0.424 4.543 4.120 -0.003 0.000 0.299 51 V C 0.580 176.773 176.094 0.166 0.000 1.054 51 V CA -0.462 61.917 62.300 0.132 0.000 1.077 51 V CB 1.022 32.901 31.823 0.094 0.000 0.972 51 V HN 0.243 nan 8.190 nan 0.000 0.484 52 G N 4.372 113.269 108.800 0.163 0.000 2.599 52 G HA2 0.545 4.504 3.960 -0.003 0.000 0.264 52 G HA3 0.545 4.504 3.960 -0.003 0.000 0.264 52 G C -2.151 172.865 174.900 0.193 0.000 1.200 52 G CA -1.045 44.144 45.100 0.148 0.000 0.896 52 G HN 0.827 nan 8.290 nan 0.000 0.536 53 P HA 0.092 nan 4.420 nan 0.000 0.274 53 P C 0.611 177.998 177.300 0.145 0.000 1.260 53 P CA -0.280 62.931 63.100 0.185 0.000 0.793 53 P CB 1.160 32.970 31.700 0.184 0.000 1.048 54 E N -0.354 119.850 120.200 0.006 0.000 2.130 54 E HA -0.314 4.035 4.350 -0.003 0.000 0.196 54 E C 1.824 178.351 176.600 -0.122 0.000 0.998 54 E CA 1.260 57.431 56.400 -0.381 0.000 0.806 54 E CB -0.353 28.904 29.700 -0.739 0.000 0.738 54 E HN 0.515 nan 8.360 nan 0.000 0.459 55 H N 0.012 119.042 119.070 -0.065 0.000 2.387 55 H HA -0.124 4.430 4.556 -0.003 0.000 0.299 55 H C 2.061 177.411 175.328 0.037 0.000 1.099 55 H CA 2.113 58.155 56.048 -0.010 0.000 1.315 55 H CB -0.100 29.676 29.762 0.023 0.000 1.380 55 H HN 0.190 nan 8.280 nan 0.000 0.513 56 M N -1.148 118.492 119.600 0.067 0.000 2.132 56 M HA -0.128 4.350 4.480 -0.003 0.000 0.263 56 M C 1.772 178.084 176.300 0.019 0.000 1.065 56 M CA 1.608 56.931 55.300 0.039 0.000 1.122 56 M CB -0.199 32.414 32.600 0.021 0.000 1.365 56 M HN 0.379 nan 8.290 nan 0.000 0.411 57 F N 1.127 121.039 119.950 -0.063 0.000 2.095 57 F HA -0.247 4.279 4.527 -0.002 0.000 0.298 57 F C 2.276 178.000 175.800 -0.128 0.000 1.104 57 F CA 1.671 59.641 58.000 -0.049 0.000 1.232 57 F CB -0.221 38.833 39.000 0.090 0.000 0.987 57 F HN 0.077 nan 8.300 nan 0.000 0.475 58 R N 0.050 120.538 120.500 -0.020 0.000 2.092 58 R HA -0.108 4.231 4.340 -0.003 0.000 0.231 58 R C 2.281 178.441 176.300 -0.233 0.000 1.119 58 R CA 1.808 57.831 56.100 -0.129 0.000 0.970 58 R CB -1.974 28.245 30.300 -0.135 0.000 0.864 58 R HN 0.479 nan 8.270 nan 0.000 0.440 59 T N -0.882 113.504 114.554 -0.279 0.000 2.867 59 T HA -0.002 4.347 4.350 -0.003 0.000 0.268 59 T C 2.091 176.716 174.700 -0.126 0.000 1.057 59 T CA 1.172 63.179 62.100 -0.156 0.000 1.136 59 T CB -0.175 68.668 68.868 -0.043 0.000 0.874 59 T HN 0.209 nan 8.240 nan 0.000 0.466 60 A N 1.773 124.376 122.820 -0.362 0.000 1.930 60 A HA 0.144 4.463 4.320 -0.003 0.000 0.217 60 A C 2.389 179.729 177.584 -0.407 0.000 1.175 60 A CA 1.007 52.671 52.037 -0.622 0.000 0.627 60 A CB -0.619 17.880 19.000 -0.835 0.000 0.815 60 A HN 0.468 nan 8.150 nan 0.000 0.443 61 I N -0.231 120.107 120.570 -0.387 0.000 2.226 61 I HA -0.203 3.966 4.170 -0.003 0.000 0.245 61 I C 2.523 178.561 176.117 -0.131 0.000 1.100 61 I CA 1.844 63.013 61.300 -0.219 0.000 1.374 61 I CB -1.120 36.753 38.000 -0.213 0.000 1.057 61 I HN 0.356 nan 8.210 nan 0.000 0.413 62 R N 1.586 121.991 120.500 -0.158 0.000 2.092 62 R HA -0.067 4.271 4.340 -0.003 0.000 0.231 62 R C 2.309 178.539 176.300 -0.118 0.000 1.119 62 R CA 1.644 57.669 56.100 -0.126 0.000 0.970 62 R CB -0.540 29.695 30.300 -0.109 0.000 0.864 62 R HN 0.313 nan 8.270 nan 0.000 0.440 63 A N 0.399 123.150 122.820 -0.116 0.000 1.883 63 A HA -0.277 4.041 4.320 -0.003 0.000 0.217 63 A C 2.153 179.612 177.584 -0.208 0.000 1.186 63 A CA 1.769 53.728 52.037 -0.129 0.000 0.624 63 A CB -0.780 18.197 19.000 -0.039 0.000 0.822 63 A HN 0.611 nan 8.150 nan 0.000 0.444 64 Q N -0.693 118.996 119.800 -0.184 0.000 2.084 64 Q HA -0.272 4.066 4.340 -0.003 0.000 0.202 64 Q C 2.233 178.175 176.000 -0.095 0.000 0.978 64 Q CA 1.914 57.608 55.803 -0.183 0.000 0.844 64 Q CB -0.207 28.445 28.738 -0.143 0.000 0.898 64 Q HN 0.799 nan 8.270 nan 0.000 0.426 65 Q N -0.150 119.654 119.800 0.008 0.000 2.135 65 Q HA -0.234 4.104 4.340 -0.003 0.000 0.204 65 Q C 2.146 178.082 176.000 -0.106 0.000 0.981 65 Q CA 1.784 57.576 55.803 -0.019 0.000 0.856 65 Q CB -0.016 28.665 28.738 -0.096 0.000 0.902 65 Q HN 0.508 nan 8.270 nan 0.000 0.425 66 Q N 0.192 119.902 119.800 -0.150 0.000 2.079 66 Q HA -0.111 4.228 4.340 -0.003 0.000 0.200 66 Q C 2.099 177.972 176.000 -0.211 0.000 0.974 66 Q CA 0.956 56.649 55.803 -0.182 0.000 0.840 66 Q CB -0.003 28.607 28.738 -0.215 0.000 0.898 66 Q HN 0.366 nan 8.270 nan 0.000 0.430 67 L N 0.262 121.325 121.223 -0.267 0.000 2.093 67 L HA -0.224 4.114 4.340 -0.003 0.000 0.208 67 L C 2.543 179.285 176.870 -0.213 0.000 1.085 67 L CA 0.920 55.572 54.840 -0.314 0.000 0.755 67 L CB -0.254 41.493 42.059 -0.519 0.000 0.904 67 L HN 0.251 nan 8.230 nan 0.000 0.435 68 Q N 0.516 120.210 119.800 -0.177 0.000 2.096 68 Q HA -0.158 4.181 4.340 -0.003 0.000 0.204 68 Q C 2.126 178.059 176.000 -0.111 0.000 0.982 68 Q CA 2.062 57.786 55.803 -0.132 0.000 0.850 68 Q CB -0.686 27.993 28.738 -0.099 0.000 0.901 68 Q HN 0.393 nan 8.270 nan 0.000 0.422 69 G N 0.454 109.180 108.800 -0.123 0.000 2.469 69 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.220 69 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.220 69 G C 1.333 176.151 174.900 -0.138 0.000 1.136 69 G CA 1.112 46.137 45.100 -0.125 0.000 0.759 69 G HN 0.395 nan 8.290 nan 0.000 0.562 70 L N 0.352 121.485 121.223 -0.150 0.000 2.072 70 L HA 0.054 4.392 4.340 -0.003 0.000 0.205 70 L C 3.413 180.285 176.870 0.004 0.000 1.079 70 L CA 0.847 55.605 54.840 -0.136 0.000 0.752 70 L CB -0.525 41.461 42.059 -0.121 0.000 0.906 70 L HN 0.293 nan 8.230 nan 0.000 0.436 71 A N 0.123 122.963 122.820 0.033 0.000 1.940 71 A HA -0.258 4.060 4.320 -0.003 0.000 0.219 71 A C 1.852 179.508 177.584 0.120 0.000 1.176 71 A CA 2.057 54.191 52.037 0.161 0.000 0.631 71 A CB -0.576 18.479 19.000 0.091 0.000 0.814 71 A HN 0.358 nan 8.150 nan 0.000 0.446 72 D N -0.150 120.256 120.400 0.011 0.000 2.158 72 D HA -0.152 4.487 4.640 -0.003 0.000 0.197 72 D C 1.867 178.189 176.300 0.037 0.000 0.995 72 D CA 1.455 55.448 54.000 -0.012 0.000 0.846 72 D CB -0.240 40.532 40.800 -0.046 0.000 0.941 72 D HN 0.554 nan 8.370 nan 0.000 0.456 73 K N -0.577 119.863 120.400 0.066 0.000 2.147 73 K HA -0.143 4.175 4.320 -0.003 0.000 0.205 73 K C 1.957 178.691 176.600 0.222 0.000 1.049 73 K CA 0.732 57.084 56.287 0.109 0.000 0.936 73 K CB -0.069 32.482 32.500 0.085 0.000 0.722 73 K HN 0.224 nan 8.250 nan 0.000 0.446 74 W N 1.833 123.168 121.300 0.058 0.000 2.413 74 W HA -0.056 4.603 4.660 -0.002 0.000 0.315 74 W C 0.326 176.899 176.519 0.091 0.000 1.186 74 W CA 1.510 58.907 57.345 0.087 0.000 1.326 74 W CB -0.185 29.346 29.460 0.119 0.000 1.153 74 W HN -0.120 nan 8.180 nan 0.000 0.489 75 T N -0.925 113.601 114.554 -0.047 0.000 3.393 75 T HA 0.224 4.573 4.350 -0.003 0.000 0.359 75 T C -2.496 172.123 174.700 -0.135 0.000 1.380 75 T CA -0.949 61.051 62.100 -0.166 0.000 1.132 75 T CB 1.288 69.948 68.868 -0.346 0.000 1.284 75 T HN -0.284 nan 8.240 nan 0.000 0.477 76 P HA 0.111 nan 4.420 nan 0.000 0.233 76 P C 0.787 178.010 177.300 -0.128 0.000 1.167 76 P CA 0.490 63.533 63.100 -0.096 0.000 0.770 76 P CB 0.161 31.821 31.700 -0.067 0.000 0.837 77 D N 0.033 120.367 120.400 -0.109 0.000 2.310 77 D HA -0.038 4.600 4.640 -0.003 0.000 0.212 77 D C 0.921 177.005 176.300 -0.361 0.000 0.965 77 D CA 0.589 54.528 54.000 -0.102 0.000 0.879 77 D CB -0.463 40.380 40.800 0.072 0.000 0.921 77 D HN 0.109 nan 8.370 nan 0.000 0.510 78 A N 1.196 123.725 122.820 -0.485 0.000 2.438 78 A HA 0.178 4.497 4.320 -0.003 0.000 0.280 78 A C 0.198 177.491 177.584 -0.486 0.000 1.160 78 A CA 0.039 51.567 52.037 -0.849 0.000 0.821 78 A CB 0.015 18.692 19.000 -0.538 0.000 1.101 78 A HN -0.078 nan 8.150 nan 0.000 0.515 79 K N 2.239 122.349 120.400 -0.483 0.000 2.307 79 K HA 0.495 4.814 4.320 -0.003 0.000 0.263 79 K C -1.120 175.365 176.600 -0.193 0.000 0.973 79 K CA -0.544 55.574 56.287 -0.281 0.000 0.846 79 K CB 2.197 34.589 32.500 -0.179 0.000 1.100 79 K HN 0.406 nan 8.250 nan 0.000 0.438 80 V N 4.577 124.328 119.914 -0.271 0.000 2.383 80 V HA 0.281 4.399 4.120 -0.003 0.000 0.275 80 V C -0.756 175.096 176.094 -0.403 0.000 1.036 80 V CA -0.608 61.540 62.300 -0.253 0.000 0.889 80 V CB -0.057 31.606 31.823 -0.266 0.000 0.985 80 V HN 0.598 nan 8.190 nan 0.000 0.459 81 Y N 2.485 122.581 120.300 -0.340 0.000 2.487 81 Y HA 0.523 5.071 4.550 -0.003 0.000 0.337 81 Y C 0.464 176.183 175.900 -0.302 0.000 1.076 81 Y CA -0.469 57.432 58.100 -0.330 0.000 1.115 81 Y CB 1.747 40.077 38.460 -0.216 0.000 1.235 81 Y HN 0.639 nan 8.280 nan 0.000 0.468 82 C N 3.176 122.395 119.300 -0.135 0.000 2.405 82 C HA 0.786 5.244 4.460 -0.003 0.000 0.365 82 C C 0.375 175.343 174.990 -0.037 0.000 1.233 82 C CA -0.547 58.395 59.018 -0.127 0.000 2.230 82 C CB -1.606 26.033 27.740 -0.169 0.000 2.443 82 C HN 0.991 nan 8.230 nan 0.000 0.556 83 C N 3.895 123.144 119.300 -0.085 0.000 3.295 83 C HA 1.032 5.490 4.460 -0.003 0.000 0.370 83 C C 0.647 175.560 174.990 -0.129 0.000 1.974 83 C CA 0.219 59.173 59.018 -0.107 0.000 1.282 83 C CB 0.548 28.238 27.740 -0.084 0.000 2.380 83 C HN 2.230 nan 8.230 nan 0.000 0.443 84 G N 0.823 109.538 108.800 -0.143 0.000 2.645 84 G HA2 -0.038 3.920 3.960 -0.003 0.000 0.239 84 G HA3 -0.038 3.920 3.960 -0.003 0.000 0.239 84 G C 0.815 175.606 174.900 -0.183 0.000 1.331 84 G CA 0.974 45.990 45.100 -0.140 0.000 0.890 84 G HN 2.489 nan 8.290 nan 0.000 0.572 85 S N -0.831 114.748 115.700 -0.201 0.000 2.400 85 S HA -0.143 4.325 4.470 -0.003 0.000 0.232 85 S C 2.410 176.919 174.600 -0.152 0.000 1.025 85 S CA 2.356 60.355 58.200 -0.335 0.000 0.993 85 S CB -0.256 62.786 63.200 -0.263 0.000 0.808 85 S HN 0.612 nan 8.310 nan 0.000 0.478 86 M N 1.081 120.650 119.600 -0.052 0.000 2.106 86 M HA -0.060 4.418 4.480 -0.003 0.000 0.259 86 M C 2.273 178.638 176.300 0.108 0.000 1.068 86 M CA 1.253 56.592 55.300 0.065 0.000 1.100 86 M CB -1.234 31.318 32.600 -0.080 0.000 1.351 86 M HN 0.327 nan 8.290 nan 0.000 0.404 87 V N -0.063 119.811 119.914 -0.067 0.000 2.331 87 V HA -0.184 3.934 4.120 -0.003 0.000 0.242 87 V C 2.592 178.593 176.094 -0.156 0.000 1.034 87 V CA 2.093 64.281 62.300 -0.186 0.000 1.027 87 V CB -1.091 30.447 31.823 -0.475 0.000 0.667 87 V HN 0.587 nan 8.190 nan 0.000 0.457 88 T N -1.762 112.691 114.554 -0.169 0.000 2.788 88 T HA -0.223 4.126 4.350 -0.003 0.000 0.268 88 T C 1.735 176.546 174.700 0.185 0.000 1.044 88 T CA 1.832 63.890 62.100 -0.070 0.000 1.139 88 T CB -0.419 68.328 68.868 -0.202 0.000 0.867 88 T HN 0.427 nan 8.240 nan 0.000 0.454 89 Y N 1.353 121.704 120.300 0.085 0.000 2.507 89 Y HA 0.485 5.033 4.550 -0.002 0.000 0.263 89 Y C 2.192 178.115 175.900 0.038 0.000 1.093 89 Y CA -0.972 57.164 58.100 0.060 0.000 1.285 89 Y CB -0.626 37.839 38.460 0.009 0.000 1.115 89 Y HN 0.406 nan 8.280 nan 0.000 0.533 90 G N 1.055 109.979 108.800 0.208 0.000 2.283 90 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.280 90 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.280 90 G C -0.117 174.696 174.900 -0.147 0.000 1.029 90 G CA 0.349 45.475 45.100 0.044 0.000 0.840 90 G HN 0.261 nan 8.290 nan 0.000 0.505 91 Q N -1.649 118.285 119.800 0.223 0.000 2.377 91 Q HA 0.610 4.948 4.340 -0.003 0.000 0.279 91 Q C -0.705 175.554 176.000 0.432 0.000 1.049 91 Q CA -1.054 54.916 55.803 0.278 0.000 0.825 91 Q CB 1.770 30.570 28.738 0.103 0.000 1.401 91 Q HN 0.309 nan 8.270 nan 0.000 0.404 92 M N 1.838 121.692 119.600 0.423 0.000 2.088 92 M HA 0.297 4.775 4.480 -0.003 0.000 0.346 92 M C -0.801 175.611 176.300 0.187 0.000 1.111 92 M CA 0.132 55.570 55.300 0.231 0.000 1.017 92 M CB 0.726 33.394 32.600 0.113 0.000 1.568 92 M HN 0.394 nan 8.290 nan 0.000 0.445 93 E N 3.475 123.780 120.200 0.174 0.000 2.301 93 E HA 0.325 4.673 4.350 -0.003 0.000 0.275 93 E C -0.557 176.124 176.600 0.135 0.000 1.030 93 E CA -0.501 55.995 56.400 0.160 0.000 0.852 93 E CB 0.867 30.674 29.700 0.179 0.000 1.060 93 E HN 0.550 nan 8.360 nan 0.000 0.401 94 R N 1.165 121.746 120.500 0.135 0.000 2.538 94 R HA 0.094 4.433 4.340 -0.003 0.000 0.282 94 R C 0.979 177.355 176.300 0.127 0.000 1.009 94 R CA 1.025 57.207 56.100 0.136 0.000 1.063 94 R CB 0.043 30.456 30.300 0.188 0.000 0.945 94 R HN 0.933 nan 8.270 nan 0.000 0.414 95 G N 1.714 110.584 108.800 0.117 0.000 2.176 95 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.253 95 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.253 95 G C 0.074 175.034 174.900 0.099 0.000 0.979 95 G CA 0.205 45.365 45.100 0.100 0.000 0.641 95 G HN 0.563 nan 8.290 nan 0.000 0.530 96 S N 1.258 117.025 115.700 0.112 0.000 2.646 96 S HA 0.557 5.025 4.470 -0.003 0.000 0.276 96 S C 0.155 174.818 174.600 0.106 0.000 1.222 96 S CA -0.023 58.235 58.200 0.096 0.000 1.014 96 S CB 1.493 64.746 63.200 0.088 0.000 0.991 96 S HN 0.631 nan 8.310 nan 0.000 0.533 97 D N 0.252 120.699 120.400 0.079 0.000 2.437 97 D HA 0.368 5.006 4.640 -0.003 0.000 0.259 97 D C -0.610 175.718 176.300 0.047 0.000 1.118 97 D CA -0.752 53.303 54.000 0.092 0.000 1.017 97 D CB 0.418 41.263 40.800 0.076 0.000 1.120 97 D HN 0.249 nan 8.370 nan 0.000 0.541 98 L N 0.620 121.888 121.223 0.074 0.000 2.272 98 L HA 0.344 4.682 4.340 -0.003 0.000 0.289 98 L C -1.133 175.760 176.870 0.038 0.000 1.032 98 L CA -0.298 54.538 54.840 -0.005 0.000 0.810 98 L CB 0.816 42.850 42.059 -0.040 0.000 1.205 98 L HN 0.235 nan 8.230 nan 0.000 0.422 99 D N 6.864 127.246 120.400 -0.030 0.000 2.303 99 D HA 0.498 5.136 4.640 -0.003 0.000 0.236 99 D C -0.540 175.717 176.300 -0.071 0.000 1.068 99 D CA 0.010 53.993 54.000 -0.027 0.000 0.830 99 D CB 1.848 42.620 40.800 -0.047 0.000 1.109 99 D HN 0.431 nan 8.370 nan 0.000 0.496 100 L N 0.659 121.839 121.223 -0.072 0.000 2.327 100 L HA 0.831 5.169 4.340 -0.003 0.000 0.258 100 L C -0.454 176.329 176.870 -0.146 0.000 1.024 100 L CA -1.113 53.650 54.840 -0.129 0.000 0.825 100 L CB 2.063 44.011 42.059 -0.183 0.000 1.386 100 L HN 0.336 nan 8.230 nan 0.000 0.417 101 A N 0.358 123.084 122.820 -0.156 0.000 2.422 101 A HA 0.610 4.929 4.320 -0.003 0.000 0.302 101 A C -1.399 176.068 177.584 -0.194 0.000 1.041 101 A CA -0.442 51.474 52.037 -0.201 0.000 0.708 101 A CB 1.722 20.627 19.000 -0.159 0.000 1.257 101 A HN 0.743 nan 8.150 nan 0.000 0.414 102 C N 4.597 123.713 119.300 -0.307 0.000 2.271 102 C HA 0.798 5.256 4.460 -0.003 0.000 0.323 102 C C -0.252 174.664 174.990 -0.123 0.000 1.245 102 C CA -0.352 58.542 59.018 -0.206 0.000 1.548 102 C CB -1.332 26.308 27.740 -0.167 0.000 2.214 102 C HN 0.800 nan 8.230 nan 0.000 0.477 103 M N 5.335 124.802 119.600 -0.221 0.000 2.528 103 M HA 0.609 5.087 4.480 -0.003 0.000 0.321 103 M C -0.933 175.078 176.300 -0.481 0.000 1.153 103 M CA -0.250 54.911 55.300 -0.232 0.000 0.951 103 M CB 2.000 34.438 32.600 -0.269 0.000 1.705 103 M HN 0.562 nan 8.290 nan 0.000 0.451 104 F N -0.530 119.384 119.950 -0.060 0.000 2.732 104 F HA 0.356 4.882 4.527 -0.002 0.000 0.394 104 F C 1.382 177.126 175.800 -0.093 0.000 1.194 104 F CA -0.600 57.351 58.000 -0.083 0.000 1.127 104 F CB 0.239 39.187 39.000 -0.087 0.000 1.470 104 F HN 0.528 nan 8.300 nan 0.000 0.505 105 D N -0.258 120.221 120.400 0.131 0.000 2.106 105 D HA -0.163 4.475 4.640 -0.003 0.000 0.191 105 D C 0.271 176.583 176.300 0.019 0.000 0.997 105 D CA 1.615 55.628 54.000 0.021 0.000 0.834 105 D CB -0.438 40.365 40.800 0.005 0.000 0.956 105 D HN 0.303 nan 8.370 nan 0.000 0.448 106 D N 0.404 120.820 120.400 0.026 0.000 2.352 106 D HA 0.048 4.686 4.640 -0.003 0.000 0.245 106 D C -1.754 174.466 176.300 -0.133 0.000 1.224 106 D CA -1.854 52.135 54.000 -0.019 0.000 0.879 106 D CB 1.462 42.273 40.800 0.018 0.000 1.057 106 D HN 0.013 nan 8.370 nan 0.000 0.491 107 P HA -0.009 nan 4.420 nan 0.000 0.245 107 P C -0.560 176.228 177.300 -0.854 0.000 1.212 107 P CA 0.278 62.934 63.100 -0.741 0.000 0.774 107 P CB -0.009 30.951 31.700 -1.233 0.000 0.999 108 Y N 1.355 121.567 120.300 -0.147 0.000 2.562 108 Y HA 0.386 4.934 4.550 -0.003 0.000 0.363 108 Y C -2.070 173.846 175.900 0.026 0.000 0.991 108 Y CA -3.523 54.502 58.100 -0.126 0.000 1.121 108 Y CB -0.029 38.325 38.460 -0.177 0.000 1.159 108 Y HN 0.020 nan 8.280 nan 0.000 0.651 109 P HA 0.202 nan 4.420 nan 0.000 0.276 109 P C 0.125 177.527 177.300 0.169 0.000 1.261 109 P CA -0.351 62.832 63.100 0.138 0.000 0.800 109 P CB 1.290 33.056 31.700 0.110 0.000 1.066 110 S N -0.818 114.966 115.700 0.141 0.000 2.576 110 S HA -0.051 4.418 4.470 -0.003 0.000 0.272 110 S C 1.417 176.117 174.600 0.167 0.000 1.352 110 S CA -0.176 58.120 58.200 0.160 0.000 1.021 110 S CB -0.160 63.116 63.200 0.127 0.000 0.887 110 S HN 0.566 nan 8.310 nan 0.000 0.542 111 H N 1.133 120.273 119.070 0.116 0.000 2.353 111 H HA -0.184 4.371 4.556 -0.003 0.000 0.298 111 H C 1.999 177.372 175.328 0.074 0.000 1.103 111 H CA 2.559 58.671 56.048 0.107 0.000 1.293 111 H CB -0.277 29.544 29.762 0.099 0.000 1.372 111 H HN 0.941 nan 8.280 nan 0.000 0.501 112 E N 0.290 120.601 120.200 0.186 0.000 2.058 112 E HA -0.115 4.234 4.350 -0.003 0.000 0.194 112 E C 2.467 179.073 176.600 0.009 0.000 0.997 112 E CA 1.751 58.213 56.400 0.103 0.000 0.801 112 E CB -0.459 29.298 29.700 0.094 0.000 0.746 112 E HN 0.249 nan 8.360 nan 0.000 0.450 113 V N 0.782 120.705 119.914 0.014 0.000 2.427 113 V HA -0.258 3.860 4.120 -0.003 0.000 0.248 113 V C 2.389 178.437 176.094 -0.075 0.000 1.051 113 V CA 2.159 64.447 62.300 -0.019 0.000 1.048 113 V CB -0.606 31.224 31.823 0.012 0.000 0.666 113 V HN 0.350 nan 8.190 nan 0.000 0.456 114 Q N -0.070 119.693 119.800 -0.062 0.000 2.084 114 Q HA -0.161 4.177 4.340 -0.003 0.000 0.202 114 Q C 2.455 178.312 176.000 -0.238 0.000 0.978 114 Q CA 1.782 57.528 55.803 -0.094 0.000 0.844 114 Q CB -0.448 28.290 28.738 -0.001 0.000 0.898 114 Q HN 0.664 nan 8.270 nan 0.000 0.426 115 A N 1.488 124.172 122.820 -0.225 0.000 1.883 115 A HA -0.246 4.072 4.320 -0.003 0.000 0.217 115 A C 1.944 179.420 177.584 -0.180 0.000 1.186 115 A CA 1.728 53.657 52.037 -0.179 0.000 0.624 115 A CB -0.344 18.593 19.000 -0.104 0.000 0.822 115 A HN 0.178 nan 8.150 nan 0.000 0.444 116 K N -0.776 119.523 120.400 -0.168 0.000 2.057 116 K HA -0.078 4.241 4.320 -0.003 0.000 0.206 116 K C 2.318 178.752 176.600 -0.276 0.000 1.050 116 K CA 1.423 57.612 56.287 -0.163 0.000 0.935 116 K CB -0.158 32.282 32.500 -0.101 0.000 0.715 116 K HN 0.387 nan 8.250 nan 0.000 0.439 117 R N -0.054 120.206 120.500 -0.401 0.000 2.115 117 R HA -0.062 4.276 4.340 -0.003 0.000 0.230 117 R C 2.257 177.982 176.300 -0.958 0.000 1.111 117 R CA 1.473 57.169 56.100 -0.674 0.000 0.976 117 R CB -0.329 29.528 30.300 -0.737 0.000 0.870 117 R HN 0.172 nan 8.270 nan 0.000 0.445 118 T N 0.781 114.862 114.554 -0.789 0.000 2.684 118 T HA -0.171 4.178 4.350 -0.003 0.000 0.267 118 T C 1.142 175.739 174.700 -0.171 0.000 1.036 118 T CA 1.870 63.810 62.100 -0.266 0.000 1.148 118 T CB -0.330 68.516 68.868 -0.037 0.000 0.863 118 T HN 0.272 nan 8.240 nan 0.000 0.436 119 D N 0.231 120.510 120.400 -0.202 0.000 2.092 119 D HA -0.064 4.575 4.640 -0.003 0.000 0.193 119 D C 2.277 178.442 176.300 -0.226 0.000 0.994 119 D CA 1.098 55.002 54.000 -0.159 0.000 0.828 119 D CB -0.021 40.701 40.800 -0.131 0.000 0.963 119 D HN 0.137 nan 8.370 nan 0.000 0.450 120 K N -0.106 120.069 120.400 -0.374 0.000 2.009 120 K HA -0.116 4.202 4.320 -0.003 0.000 0.210 120 K C 1.846 178.067 176.600 -0.632 0.000 1.049 120 K CA 0.662 56.617 56.287 -0.554 0.000 0.929 120 K CB -0.533 31.458 32.500 -0.849 0.000 0.714 120 K HN 0.064 nan 8.250 nan 0.000 0.440 121 L N 0.979 121.795 121.223 -0.679 0.000 2.056 121 L HA -0.065 4.273 4.340 -0.003 0.000 0.207 121 L C 2.215 179.056 176.870 -0.048 0.000 1.078 121 L CA 1.609 56.244 54.840 -0.342 0.000 0.749 121 L CB -0.427 41.629 42.059 -0.005 0.000 0.901 121 L HN 0.107 nan 8.230 nan 0.000 0.433 122 R N -1.142 119.354 120.500 -0.007 0.000 2.103 122 R HA -0.185 4.154 4.340 -0.003 0.000 0.242 122 R C 1.995 178.319 176.300 0.039 0.000 1.142 122 R CA 2.135 58.274 56.100 0.065 0.000 0.960 122 R CB -0.464 29.865 30.300 0.049 0.000 0.858 122 R HN 0.415 nan 8.270 nan 0.000 0.439 123 T N 0.336 114.872 114.554 -0.030 0.000 2.788 123 T HA -0.099 4.249 4.350 -0.003 0.000 0.268 123 T C 1.812 176.533 174.700 0.035 0.000 1.044 123 T CA 1.412 63.502 62.100 -0.015 0.000 1.139 123 T CB -0.094 68.737 68.868 -0.060 0.000 0.867 123 T HN 0.051 nan 8.240 nan 0.000 0.454 124 V N 1.237 121.171 119.914 0.033 0.000 2.307 124 V HA -0.089 4.029 4.120 -0.003 0.000 0.245 124 V C 2.372 178.629 176.094 0.272 0.000 1.045 124 V CA 1.410 63.797 62.300 0.145 0.000 1.024 124 V CB -0.523 31.379 31.823 0.132 0.000 0.651 124 V HN 0.477 nan 8.190 nan 0.000 0.449 125 I N 0.812 121.523 120.570 0.235 0.000 2.286 125 I HA -0.264 3.904 4.170 -0.003 0.000 0.248 125 I C 2.608 178.916 176.117 0.317 0.000 1.115 125 I CA 1.842 63.332 61.300 0.317 0.000 1.392 125 I CB -0.550 37.628 38.000 0.297 0.000 1.065 125 I HN 0.431 nan 8.210 nan 0.000 0.418 126 K N 1.622 122.140 120.400 0.196 0.000 2.211 126 K HA -0.246 4.072 4.320 -0.003 0.000 0.204 126 K C 2.196 178.840 176.600 0.075 0.000 1.047 126 K CA 1.548 57.908 56.287 0.122 0.000 0.935 126 K CB -0.445 32.092 32.500 0.062 0.000 0.728 126 K HN 0.264 nan 8.250 nan 0.000 0.452 127 R N -0.031 120.485 120.500 0.025 0.000 2.189 127 R HA -0.099 4.240 4.340 -0.003 0.000 0.223 127 R C 0.464 176.561 176.300 -0.338 0.000 1.092 127 R CA 1.045 57.026 56.100 -0.199 0.000 0.989 127 R CB 0.026 30.086 30.300 -0.400 0.000 0.876 127 R HN 0.361 nan 8.270 nan 0.000 0.457 128 Y N -0.094 120.304 120.300 0.163 0.000 2.681 128 Y HA 0.200 4.748 4.550 -0.003 0.000 0.267 128 Y C -0.107 175.953 175.900 0.267 0.000 1.166 128 Y CA -0.719 57.505 58.100 0.207 0.000 1.209 128 Y CB 1.005 39.587 38.460 0.203 0.000 1.161 128 Y HN -0.115 nan 8.280 nan 0.000 0.534 129 V N -1.953 118.087 119.914 0.209 0.000 2.715 129 V HA 0.734 4.852 4.120 -0.003 0.000 0.310 129 V C -2.740 173.237 176.094 -0.194 0.000 1.054 129 V CA -3.012 59.289 62.300 0.001 0.000 0.928 129 V CB 2.089 33.952 31.823 0.068 0.000 1.007 129 V HN -0.185 nan 8.190 nan 0.000 0.437 130 P HA 0.181 nan 4.420 nan 0.000 0.272 130 P C 0.266 177.390 177.300 -0.293 0.000 1.230 130 P CA 0.221 63.103 63.100 -0.363 0.000 0.788 130 P CB 0.666 32.018 31.700 -0.580 0.000 0.949 131 H N 1.957 120.937 119.070 -0.150 0.000 2.387 131 H HA -0.211 4.343 4.556 -0.003 0.000 0.299 131 H C 1.790 177.084 175.328 -0.057 0.000 1.099 131 H CA 2.171 58.179 56.048 -0.067 0.000 1.315 131 H CB -0.791 28.977 29.762 0.011 0.000 1.380 131 H HN 0.519 nan 8.280 nan 0.000 0.513 132 Y N -1.195 119.133 120.300 0.047 0.000 2.497 132 Y HA -0.010 4.538 4.550 -0.003 0.000 0.292 132 Y C 1.612 177.516 175.900 0.007 0.000 1.137 132 Y CA 0.772 58.880 58.100 0.013 0.000 1.285 132 Y CB -0.556 37.946 38.460 0.069 0.000 0.991 132 Y HN 0.179 nan 8.280 nan 0.000 0.556 133 L N -0.195 120.789 121.223 -0.399 0.000 2.513 133 L HA 0.178 4.517 4.340 -0.003 0.000 0.222 133 L C 2.696 179.471 176.870 -0.158 0.000 1.096 133 L CA 0.221 54.939 54.840 -0.204 0.000 0.857 133 L CB -0.328 41.534 42.059 -0.329 0.000 1.026 133 L HN 0.107 nan 8.230 nan 0.000 0.469 134 R N 1.610 121.979 120.500 -0.219 0.000 2.105 134 R HA -0.176 4.163 4.340 -0.003 0.000 0.239 134 R C 1.915 178.119 176.300 -0.161 0.000 1.135 134 R CA 1.914 57.906 56.100 -0.179 0.000 0.967 134 R CB -0.127 30.038 30.300 -0.224 0.000 0.861 134 R HN 0.509 nan 8.270 nan 0.000 0.442 135 N N -0.251 118.332 118.700 -0.195 0.000 2.550 135 N HA -0.115 4.623 4.740 -0.003 0.000 0.186 135 N C 0.254 175.701 175.510 -0.106 0.000 1.110 135 N CA 0.771 53.731 53.050 -0.151 0.000 0.912 135 N CB -0.251 38.136 38.487 -0.167 0.000 0.968 135 N HN 0.211 nan 8.380 nan 0.000 0.448 136 N N 0.005 118.653 118.700 -0.086 0.000 2.203 136 N HA 0.079 4.817 4.740 -0.003 0.000 0.207 136 N C -0.597 174.862 175.510 -0.085 0.000 1.130 136 N CA -0.245 52.772 53.050 -0.055 0.000 0.861 136 N CB 0.828 39.334 38.487 0.031 0.000 1.005 136 N HN 0.194 nan 8.380 nan 0.000 0.507 137 L N 2.122 123.292 121.223 -0.088 0.000 2.259 137 L HA 0.419 4.758 4.340 -0.003 0.000 0.288 137 L C -0.835 176.006 176.870 -0.048 0.000 1.051 137 L CA -0.195 54.591 54.840 -0.090 0.000 0.824 137 L CB 0.246 42.288 42.059 -0.029 0.000 1.206 137 L HN -0.112 nan 8.230 nan 0.000 0.429 138 L N 4.404 125.599 121.223 -0.048 0.000 2.334 138 L HA 0.696 5.035 4.340 -0.003 0.000 0.273 138 L C 0.581 177.467 176.870 0.026 0.000 1.013 138 L CA -0.804 54.027 54.840 -0.014 0.000 0.816 138 L CB 1.790 43.837 42.059 -0.020 0.000 1.278 138 L HN 0.690 nan 8.230 nan 0.000 0.431 139 G N 3.016 111.833 108.800 0.029 0.000 2.716 139 G HA2 0.509 4.468 3.960 -0.003 0.000 0.333 139 G HA3 0.509 4.468 3.960 -0.003 0.000 0.333 139 G C -0.290 174.636 174.900 0.044 0.000 1.168 139 G CA -0.417 44.711 45.100 0.047 0.000 1.064 139 G HN 0.456 nan 8.290 nan 0.000 0.479 140 L N 3.650 124.913 121.223 0.065 0.000 2.423 140 L HA 0.140 4.478 4.340 -0.003 0.000 0.249 140 L C 1.867 178.781 176.870 0.073 0.000 1.276 140 L CA -0.396 54.483 54.840 0.065 0.000 1.199 140 L CB 0.072 42.172 42.059 0.069 0.000 1.407 140 L HN 0.686 nan 8.230 nan 0.000 0.410 141 T N -3.946 110.641 114.554 0.055 0.000 3.085 141 T HA -0.019 4.330 4.350 -0.003 0.000 0.263 141 T C 1.189 175.967 174.700 0.130 0.000 1.127 141 T CA 0.471 62.597 62.100 0.044 0.000 1.103 141 T CB 0.116 68.998 68.868 0.022 0.000 0.921 141 T HN 0.343 nan 8.240 nan 0.000 0.510 142 E N 1.048 121.334 120.200 0.143 0.000 2.476 142 E HA 0.441 4.790 4.350 -0.003 0.000 0.199 142 E C 1.032 177.754 176.600 0.203 0.000 1.021 142 E CA 0.010 56.518 56.400 0.180 0.000 0.907 142 E CB 0.205 29.963 29.700 0.098 0.000 0.974 142 E HN 0.687 nan 8.360 nan 0.000 0.489 143 A N 1.482 124.420 122.820 0.197 0.000 2.406 143 A HA 0.092 4.411 4.320 -0.003 0.000 0.243 143 A C 1.484 179.254 177.584 0.309 0.000 1.082 143 A CA -0.065 52.087 52.037 0.191 0.000 0.786 143 A CB 0.466 19.550 19.000 0.141 0.000 1.029 143 A HN 0.100 nan 8.150 nan 0.000 0.495 144 R N -0.312 120.327 120.500 0.233 0.000 2.091 144 R HA -0.103 4.236 4.340 -0.003 0.000 0.238 144 R C -0.207 176.285 176.300 0.319 0.000 1.136 144 R CA 1.891 58.147 56.100 0.260 0.000 0.959 144 R CB -0.209 30.204 30.300 0.189 0.000 0.856 144 R HN 0.708 nan 8.270 nan 0.000 0.437 145 T N 2.998 117.684 114.554 0.219 0.000 2.963 145 T HA 0.332 4.681 4.350 -0.003 0.000 0.343 145 T C -2.545 172.241 174.700 0.144 0.000 1.146 145 T CA -1.433 60.776 62.100 0.181 0.000 1.016 145 T CB 1.791 70.752 68.868 0.156 0.000 1.046 145 T HN 0.079 nan 8.240 nan 0.000 0.496 146 P HA 0.181 nan 4.420 nan 0.000 0.264 146 P C -0.555 176.877 177.300 0.219 0.000 1.183 146 P CA -0.229 62.930 63.100 0.097 0.000 0.763 146 P CB 0.473 32.152 31.700 -0.035 0.000 0.807 147 V N 1.002 121.037 119.914 0.201 0.000 2.925 147 V HA 0.501 4.620 4.120 -0.003 0.000 0.311 147 V C -0.488 175.750 176.094 0.240 0.000 1.104 147 V CA -1.104 61.332 62.300 0.227 0.000 0.954 147 V CB 2.062 33.965 31.823 0.134 0.000 1.022 147 V HN 0.128 nan 8.190 nan 0.000 0.427 148 V N 3.083 123.183 119.914 0.309 0.000 2.488 148 V HA 0.444 4.562 4.120 -0.003 0.000 0.277 148 V C 0.246 176.496 176.094 0.261 0.000 1.046 148 V CA -0.064 62.410 62.300 0.289 0.000 0.986 148 V CB 0.891 32.951 31.823 0.396 0.000 0.989 148 V HN 1.043 nan 8.190 nan 0.000 0.475 149 K N 4.653 125.099 120.400 0.078 0.000 2.426 149 K HA 0.546 4.864 4.320 -0.003 0.000 0.254 149 K C -1.559 174.802 176.600 -0.398 0.000 0.936 149 K CA -0.919 55.311 56.287 -0.094 0.000 0.801 149 K CB 1.870 34.350 32.500 -0.034 0.000 1.139 149 K HN 0.537 nan 8.250 nan 0.000 0.424 150 L N 6.384 127.072 121.223 -0.891 0.000 2.270 150 L HA 0.350 4.689 4.340 -0.003 0.000 0.286 150 L C 0.917 177.529 176.870 -0.430 0.000 1.059 150 L CA 0.083 54.413 54.840 -0.850 0.000 0.839 150 L CB 0.609 41.754 42.059 -1.523 0.000 1.221 150 L HN 0.734 nan 8.230 nan 0.000 0.431 151 R N 3.528 123.911 120.500 -0.195 0.000 2.317 151 R HA 0.191 4.530 4.340 -0.003 0.000 0.208 151 R C -0.390 175.947 176.300 0.061 0.000 0.914 151 R CA 0.104 56.167 56.100 -0.061 0.000 1.060 151 R CB 0.037 30.322 30.300 -0.025 0.000 1.015 151 R HN 0.396 nan 8.270 nan 0.000 0.498 152 F N -0.143 119.731 119.950 -0.126 0.000 2.574 152 F HA 0.588 5.114 4.527 -0.003 0.000 0.313 152 F C -0.790 174.980 175.800 -0.050 0.000 1.130 152 F CA -1.044 56.918 58.000 -0.064 0.000 0.936 152 F CB 2.266 41.242 39.000 -0.040 0.000 1.219 152 F HN -0.071 nan 8.300 nan 0.000 0.445 153 A N 4.301 126.673 122.820 -0.748 0.000 2.609 153 A HA 0.287 4.605 4.320 -0.003 0.000 0.286 153 A C 0.347 177.508 177.584 -0.705 0.000 1.138 153 A CA 0.075 51.787 52.037 -0.543 0.000 0.960 153 A CB -0.539 18.309 19.000 -0.253 0.000 1.208 153 A HN 0.909 nan 8.150 nan 0.000 0.541 154 N N 0.441 118.217 118.700 -1.539 0.000 2.708 154 N HA -0.195 4.543 4.740 -0.003 0.000 0.255 154 N C 0.177 175.476 175.510 -0.350 0.000 1.046 154 N CA 1.170 53.743 53.050 -0.795 0.000 0.715 154 N CB -1.525 36.824 38.487 -0.230 0.000 0.895 154 N HN 0.636 nan 8.380 nan 0.000 0.545 155 D N 0.165 120.378 120.400 -0.313 0.000 2.126 155 D HA -0.200 4.438 4.640 -0.003 0.000 0.190 155 D C 1.442 177.698 176.300 -0.073 0.000 1.001 155 D CA 1.974 55.885 54.000 -0.148 0.000 0.841 155 D CB 0.210 40.967 40.800 -0.071 0.000 0.949 155 D HN 0.537 nan 8.370 nan 0.000 0.446 156 E N 0.078 120.254 120.200 -0.039 0.000 2.085 156 E HA -0.194 4.154 4.350 -0.003 0.000 0.194 156 E C 2.061 178.632 176.600 -0.047 0.000 0.994 156 E CA 0.933 57.321 56.400 -0.020 0.000 0.801 156 E CB -0.184 29.515 29.700 -0.001 0.000 0.743 156 E HN 0.394 nan 8.360 nan 0.000 0.453 157 K N 0.660 121.013 120.400 -0.079 0.000 2.137 157 K HA -0.014 4.305 4.320 -0.003 0.000 0.202 157 K C 2.359 178.874 176.600 -0.141 0.000 1.052 157 K CA 1.078 57.291 56.287 -0.123 0.000 0.961 157 K CB -0.493 31.921 32.500 -0.143 0.000 0.741 157 K HN 0.251 nan 8.250 nan 0.000 0.452 158 V N -1.787 118.059 119.914 -0.114 0.000 3.506 158 V HA 0.260 4.379 4.120 -0.003 0.000 0.263 158 V C 2.178 178.246 176.094 -0.043 0.000 1.203 158 V CA 0.833 63.075 62.300 -0.098 0.000 1.133 158 V CB -0.374 31.381 31.823 -0.114 0.000 0.802 158 V HN 0.051 nan 8.190 nan 0.000 0.459 159 A N 1.503 124.322 122.820 -0.002 0.000 1.884 159 A HA -0.278 4.040 4.320 -0.003 0.000 0.219 159 A C 2.634 180.396 177.584 0.296 0.000 1.197 159 A CA 3.836 55.952 52.037 0.131 0.000 0.637 159 A CB -1.172 17.929 19.000 0.168 0.000 0.827 159 A HN 0.828 nan 8.150 nan 0.000 0.450 160 R N -0.939 119.686 120.500 0.209 0.000 2.127 160 R HA 0.110 4.449 4.340 -0.003 0.000 0.238 160 R C 2.489 178.953 176.300 0.273 0.000 1.134 160 R CA 2.322 58.568 56.100 0.243 0.000 0.975 160 R CB -1.763 28.610 30.300 0.121 0.000 0.865 160 R HN 1.108 nan 8.270 nan 0.000 0.447 161 A N 0.870 123.811 122.820 0.202 0.000 2.067 161 A HA -0.070 4.248 4.320 -0.003 0.000 0.219 161 A C 2.387 180.100 177.584 0.216 0.000 1.158 161 A CA 1.227 53.396 52.037 0.219 0.000 0.661 161 A CB -0.277 18.845 19.000 0.204 0.000 0.801 161 A HN 0.614 nan 8.150 nan 0.000 0.452 162 R N -1.829 118.744 120.500 0.121 0.000 2.092 162 R HA -0.100 4.238 4.340 -0.003 0.000 0.231 162 R C 1.714 178.065 176.300 0.084 0.000 1.119 162 R CA 1.737 57.849 56.100 0.020 0.000 0.970 162 R CB -0.357 29.815 30.300 -0.213 0.000 0.864 162 R HN 0.709 nan 8.270 nan 0.000 0.440 163 Y N 0.252 120.677 120.300 0.208 0.000 2.262 163 Y HA 0.036 4.585 4.550 -0.003 0.000 0.295 163 Y C 1.077 177.058 175.900 0.135 0.000 1.121 163 Y CA 0.520 58.730 58.100 0.183 0.000 1.144 163 Y CB 0.198 38.721 38.460 0.105 0.000 1.043 163 Y HN -0.066 nan 8.280 nan 0.000 0.528 164 T N -0.404 114.280 114.554 0.215 0.000 2.829 164 T HA 0.436 4.784 4.350 -0.003 0.000 0.280 164 T C -2.862 171.682 174.700 -0.259 0.000 0.999 164 T CA -2.561 59.501 62.100 -0.063 0.000 0.983 164 T CB 1.976 70.854 68.868 0.018 0.000 0.968 164 T HN -0.288 nan 8.240 nan 0.000 0.446 165 P HA 0.157 nan 4.420 nan 0.000 0.268 165 P C -0.316 176.931 177.300 -0.089 0.000 1.208 165 P CA -0.383 62.492 63.100 -0.375 0.000 0.777 165 P CB 0.420 31.939 31.700 -0.301 0.000 0.875 166 L N 1.164 122.387 121.223 -0.001 0.000 2.395 166 L HA 0.229 4.567 4.340 -0.003 0.000 0.269 166 L C 1.324 178.156 176.870 -0.064 0.000 1.133 166 L CA -0.421 54.407 54.840 -0.020 0.000 0.812 166 L CB 0.552 42.605 42.059 -0.009 0.000 1.125 166 L HN 0.488 nan 8.230 nan 0.000 0.452 167 S N 0.866 116.504 115.700 -0.103 0.000 2.634 167 S HA 0.144 4.612 4.470 -0.003 0.000 0.254 167 S C 1.238 175.776 174.600 -0.104 0.000 1.299 167 S CA 0.105 58.247 58.200 -0.097 0.000 0.974 167 S CB 0.698 63.836 63.200 -0.104 0.000 1.001 167 S HN 0.709 nan 8.310 nan 0.000 0.584 168 E N 0.302 120.453 120.200 -0.082 0.000 2.031 168 E HA -0.075 4.273 4.350 -0.003 0.000 0.193 168 E C 2.430 178.972 176.600 -0.098 0.000 0.994 168 E CA 2.232 58.588 56.400 -0.072 0.000 0.800 168 E CB -2.122 27.547 29.700 -0.052 0.000 0.752 168 E HN 0.961 nan 8.360 nan 0.000 0.447 169 E N 1.067 121.196 120.200 -0.118 0.000 2.058 169 E HA -0.262 4.087 4.350 -0.003 0.000 0.194 169 E C 1.974 178.431 176.600 -0.237 0.000 0.997 169 E CA 1.611 57.927 56.400 -0.139 0.000 0.801 169 E CB -0.686 nan 29.700 nan 0.000 0.746 169 E HN 0.824 nan 8.360 nan 0.000 0.450 170 E N -0.136 119.830 120.200 -0.390 0.000 2.152 170 E HA -0.063 4.285 4.350 -0.003 0.000 0.192 170 E C 2.097 178.462 176.600 -0.392 0.000 0.983 170 E CA 0.956 56.893 56.400 -0.772 0.000 0.818 170 E CB -0.082 28.948 29.700 -1.118 0.000 0.758 170 E HN 0.644 nan 8.360 nan 0.000 0.467 171 D N 0.871 121.155 120.400 -0.193 0.000 2.144 171 D HA -0.170 4.468 4.640 -0.003 0.000 0.200 171 D C 2.029 178.310 176.300 -0.031 0.000 0.978 171 D CA 0.959 54.920 54.000 -0.064 0.000 0.833 171 D CB 0.116 40.891 40.800 -0.040 0.000 0.961 171 D HN -0.049 nan 8.370 nan 0.000 0.470 172 R N 0.357 120.825 120.500 -0.054 0.000 2.083 172 R HA -0.160 4.179 4.340 -0.003 0.000 0.237 172 R C 2.076 178.383 176.300 0.011 0.000 1.137 172 R CA 1.647 57.734 56.100 -0.022 0.000 0.951 172 R CB -0.019 30.261 30.300 -0.033 0.000 0.851 172 R HN 0.104 nan 8.270 nan 0.000 0.434 173 K N -0.182 120.222 120.400 0.007 0.000 2.103 173 K HA -0.127 4.192 4.320 -0.003 0.000 0.207 173 K C 2.063 178.755 176.600 0.152 0.000 1.048 173 K CA 1.469 57.812 56.287 0.092 0.000 0.930 173 K CB -0.180 32.411 32.500 0.151 0.000 0.716 173 K HN 0.269 nan 8.250 nan 0.000 0.444 174 A N 1.407 124.319 122.820 0.153 0.000 2.015 174 A HA -0.125 4.194 4.320 -0.003 0.000 0.219 174 A C 1.721 179.389 177.584 0.140 0.000 1.163 174 A CA 1.094 53.242 52.037 0.186 0.000 0.646 174 A CB -0.222 18.883 19.000 0.176 0.000 0.806 174 A HN 0.212 nan 8.150 nan 0.000 0.448 175 R N -0.349 120.206 120.500 0.092 0.000 2.334 175 R HA 0.094 4.433 4.340 -0.003 0.000 0.220 175 R C -0.575 175.767 176.300 0.069 0.000 0.917 175 R CA 0.263 56.405 56.100 0.071 0.000 1.073 175 R CB 0.146 30.468 30.300 0.037 0.000 1.056 175 R HN 0.275 nan 8.270 nan 0.000 0.506 176 T N 1.071 115.678 114.554 0.088 0.000 2.788 176 T HA 0.472 4.821 4.350 -0.003 0.000 0.296 176 T C -0.145 174.613 174.700 0.097 0.000 1.009 176 T CA -0.531 61.614 62.100 0.075 0.000 0.949 176 T CB 1.629 70.536 68.868 0.065 0.000 0.946 176 T HN 0.153 nan 8.240 nan 0.000 0.453 177 A N 3.187 126.055 122.820 0.080 0.000 2.304 177 A HA 0.783 5.102 4.320 -0.003 0.000 0.271 177 A C -0.544 177.082 177.584 0.070 0.000 1.091 177 A CA -0.545 51.545 52.037 0.089 0.000 0.812 177 A CB 0.401 19.445 19.000 0.073 0.000 1.056 177 A HN 0.683 nan 8.150 nan 0.000 0.489 178 L N 1.662 122.939 121.223 0.090 0.000 2.404 178 L HA 0.535 4.873 4.340 -0.003 0.000 0.272 178 L C -1.229 175.712 176.870 0.118 0.000 0.980 178 L CA -0.011 54.885 54.840 0.093 0.000 0.836 178 L CB 1.371 43.492 42.059 0.105 0.000 1.238 178 L HN 0.597 nan 8.230 nan 0.000 0.408 179 L N 3.922 125.219 121.223 0.122 0.000 2.287 179 L HA 0.479 4.817 4.340 -0.003 0.000 0.287 179 L C -0.753 176.262 176.870 0.242 0.000 1.022 179 L CA -0.670 54.291 54.840 0.203 0.000 0.814 179 L CB 1.566 43.737 42.059 0.186 0.000 1.217 179 L HN 0.511 nan 8.230 nan 0.000 0.420 180 D N 2.955 123.511 120.400 0.260 0.000 2.317 180 D HA 0.400 5.039 4.640 -0.003 0.000 0.234 180 D C -0.944 175.531 176.300 0.291 0.000 1.112 180 D CA -0.134 54.021 54.000 0.257 0.000 0.840 180 D CB 1.764 42.678 40.800 0.190 0.000 1.078 180 D HN 0.069 nan 8.370 nan 0.000 0.486 181 V N 5.522 125.618 119.914 0.303 0.000 2.409 181 V HA 0.444 4.562 4.120 -0.003 0.000 0.291 181 V C 0.270 176.525 176.094 0.267 0.000 1.020 181 V CA -0.866 61.582 62.300 0.247 0.000 0.848 181 V CB 1.575 33.513 31.823 0.192 0.000 0.990 181 V HN 0.448 nan 8.190 nan 0.000 0.430 182 R N 4.113 124.728 120.500 0.191 0.000 2.428 182 R HA 0.422 4.761 4.340 -0.003 0.000 0.294 182 R C 0.421 176.788 176.300 0.113 0.000 1.000 182 R CA -0.306 55.907 56.100 0.187 0.000 0.960 182 R CB 0.848 31.184 30.300 0.060 0.000 1.076 182 R HN 0.850 nan 8.270 nan 0.000 0.475 183 N N 0.090 118.858 118.700 0.114 0.000 2.936 183 N HA -0.206 4.533 4.740 -0.003 0.000 0.236 183 N C -0.455 175.077 175.510 0.037 0.000 0.930 183 N CA 1.580 54.666 53.050 0.060 0.000 0.966 183 N CB -0.722 37.787 38.487 0.036 0.000 1.090 183 N HN 0.835 nan 8.380 nan 0.000 0.592 184 Q N -1.542 118.283 119.800 0.042 0.000 2.482 184 Q HA 0.662 5.001 4.340 -0.003 0.000 0.286 184 Q C -1.405 174.613 176.000 0.030 0.000 1.007 184 Q CA -0.874 54.944 55.803 0.025 0.000 0.801 184 Q CB 2.226 30.971 28.738 0.011 0.000 1.455 184 Q HN 0.168 nan 8.270 nan 0.000 0.398 185 C N 2.255 121.568 119.300 0.021 0.000 2.344 185 C HA 0.629 5.088 4.460 -0.003 0.000 0.326 185 C C -0.155 174.853 174.990 0.030 0.000 1.201 185 C CA -0.242 58.788 59.018 0.020 0.000 1.410 185 C CB 0.449 28.190 27.740 0.002 0.000 2.070 185 C HN 0.641 nan 8.230 nan 0.000 0.445 186 V N 5.217 125.161 119.914 0.050 0.000 2.614 186 V HA 0.804 4.923 4.120 -0.003 0.000 0.291 186 V C 0.727 176.847 176.094 0.043 0.000 1.049 186 V CA 0.561 62.898 62.300 0.061 0.000 1.038 186 V CB 0.570 32.456 31.823 0.104 0.000 0.980 186 V HN 1.014 nan 8.190 nan 0.000 0.481 187 G N 2.342 111.165 108.800 0.038 0.000 2.583 187 G HA2 0.319 4.277 3.960 -0.003 0.000 0.280 187 G HA3 0.319 4.277 3.960 -0.003 0.000 0.280 187 G C 0.239 175.160 174.900 0.034 0.000 1.376 187 G CA -0.111 45.006 45.100 0.028 0.000 1.043 187 G HN 0.686 nan 8.290 nan 0.000 0.538 188 D N 0.053 120.468 120.400 0.026 0.000 2.117 188 D HA -0.152 4.487 4.640 -0.003 0.000 0.197 188 D C 2.366 178.690 176.300 0.040 0.000 0.987 188 D CA 1.378 55.395 54.000 0.027 0.000 0.829 188 D CB -0.047 40.764 40.800 0.019 0.000 0.961 188 D HN 0.567 nan 8.370 nan 0.000 0.460 189 N N 1.001 119.726 118.700 0.042 0.000 2.166 189 N HA -0.165 4.574 4.740 -0.003 0.000 0.186 189 N C 1.032 176.598 175.510 0.093 0.000 1.019 189 N CA 0.945 54.028 53.050 0.055 0.000 0.856 189 N CB -0.271 38.237 38.487 0.035 0.000 0.993 189 N HN 0.169 nan 8.380 nan 0.000 0.426 190 D N 1.172 121.625 120.400 0.088 0.000 2.149 190 D HA -0.024 4.614 4.640 -0.003 0.000 0.201 190 D C 2.271 178.683 176.300 0.187 0.000 0.972 190 D CA 0.528 54.617 54.000 0.147 0.000 0.835 190 D CB -0.138 40.730 40.800 0.113 0.000 0.966 190 D HN 0.087 nan 8.370 nan 0.000 0.476 191 V N 1.403 121.375 119.914 0.097 0.000 2.343 191 V HA -0.211 3.908 4.120 -0.003 0.000 0.247 191 V C 2.462 178.573 176.094 0.029 0.000 1.051 191 V CA 1.560 63.885 62.300 0.041 0.000 1.036 191 V CB -0.358 31.475 31.823 0.016 0.000 0.654 191 V HN 0.196 nan 8.190 nan 0.000 0.451 192 E N -0.859 119.377 120.200 0.060 0.000 2.110 192 E HA -0.257 4.092 4.350 -0.003 0.000 0.193 192 E C 2.141 178.787 176.600 0.076 0.000 0.988 192 E CA 1.598 58.028 56.400 0.051 0.000 0.804 192 E CB -0.172 29.563 29.700 0.058 0.000 0.745 192 E HN 0.781 nan 8.360 nan 0.000 0.458 193 Y N 0.952 121.265 120.300 0.022 0.000 2.224 193 Y HA -0.186 4.362 4.550 -0.003 0.000 0.289 193 Y C 1.866 177.803 175.900 0.062 0.000 1.146 193 Y CA 1.467 59.601 58.100 0.056 0.000 1.182 193 Y CB -0.172 38.340 38.460 0.087 0.000 0.983 193 Y HN -0.027 nan 8.280 nan 0.000 0.524 194 I N 0.420 120.912 120.570 -0.130 0.000 2.202 194 I HA -0.282 3.886 4.170 -0.003 0.000 0.242 194 I C 2.764 178.643 176.117 -0.398 0.000 1.091 194 I CA 1.228 62.261 61.300 -0.445 0.000 1.368 194 I CB -0.823 36.869 38.000 -0.514 0.000 1.058 194 I HN 0.345 nan 8.210 nan 0.000 0.410 195 A N 0.254 122.937 122.820 -0.229 0.000 1.883 195 A HA -0.284 4.034 4.320 -0.003 0.000 0.217 195 A C 2.247 179.757 177.584 -0.124 0.000 1.186 195 A CA 2.022 53.965 52.037 -0.156 0.000 0.624 195 A CB -0.737 18.208 19.000 -0.092 0.000 0.822 195 A HN 0.447 nan 8.150 nan 0.000 0.444 196 E N -0.673 119.460 120.200 -0.111 0.000 2.021 196 E HA -0.276 4.073 4.350 -0.003 0.000 0.200 196 E C 2.144 178.686 176.600 -0.096 0.000 1.015 196 E CA 1.879 58.230 56.400 -0.081 0.000 0.824 196 E CB -0.136 29.535 29.700 -0.049 0.000 0.762 196 E HN 0.608 nan 8.360 nan 0.000 0.454 197 K N -0.088 120.205 120.400 -0.178 0.000 2.147 197 K HA -0.104 4.214 4.320 -0.003 0.000 0.205 197 K C 1.997 178.604 176.600 0.012 0.000 1.049 197 K CA 1.298 57.526 56.287 -0.098 0.000 0.936 197 K CB 0.038 32.438 32.500 -0.167 0.000 0.722 197 K HN 0.139 nan 8.250 nan 0.000 0.446 198 M N -0.096 119.500 119.600 -0.007 0.000 2.562 198 M HA 0.062 4.540 4.480 -0.003 0.000 0.257 198 M C 0.224 176.520 176.300 -0.007 0.000 1.099 198 M CA 0.789 56.098 55.300 0.015 0.000 1.099 198 M CB 0.281 32.841 32.600 -0.067 0.000 1.427 198 M HN 0.368 nan 8.290 nan 0.000 0.489 199 G N 2.119 110.904 108.800 -0.025 0.000 3.405 199 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.676 199 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.676 199 G C 0.350 175.229 174.900 -0.035 0.000 1.039 199 G CA -0.317 44.769 45.100 -0.024 0.000 0.855 199 G HN 0.416 nan 8.290 nan 0.000 0.443 200 R N 2.300 122.780 120.500 -0.034 0.000 2.119 200 R HA -0.127 4.211 4.340 -0.003 0.000 0.246 200 R C 1.447 177.730 176.300 -0.028 0.000 1.146 200 R CA 2.265 58.345 56.100 -0.034 0.000 0.962 200 R CB -1.068 29.218 30.300 -0.025 0.000 0.863 200 R HN 0.528 nan 8.270 nan 0.000 0.442 201 D N 0.666 121.052 120.400 -0.022 0.000 2.265 201 D HA -0.090 4.548 4.640 -0.003 0.000 0.208 201 D C 0.943 177.230 176.300 -0.021 0.000 0.977 201 D CA 0.952 54.941 54.000 -0.020 0.000 0.871 201 D CB -0.217 40.573 40.800 -0.017 0.000 0.925 201 D HN 0.349 nan 8.370 nan 0.000 0.485 202 N N -0.327 118.358 118.700 -0.024 0.000 2.373 202 N HA 0.012 4.750 4.740 -0.003 0.000 0.181 202 N C -0.153 175.339 175.510 -0.030 0.000 1.082 202 N CA 0.150 53.186 53.050 -0.023 0.000 0.885 202 N CB 1.299 39.776 38.487 -0.018 0.000 0.977 202 N HN 0.032 nan 8.380 nan 0.000 0.462 203 V N 1.144 121.034 119.914 -0.040 0.000 2.495 203 V HA 0.217 4.335 4.120 -0.003 0.000 0.298 203 V C 0.798 176.868 176.094 -0.038 0.000 1.031 203 V CA -0.534 61.737 62.300 -0.050 0.000 0.871 203 V CB 2.528 34.303 31.823 -0.079 0.000 0.988 203 V HN 0.005 nan 8.190 nan 0.000 0.432 204 E N 2.914 123.094 120.200 -0.032 0.000 2.166 204 E HA 0.352 4.700 4.350 -0.003 0.000 0.192 204 E C 0.809 177.393 176.600 -0.026 0.000 0.967 204 E CA 0.710 57.094 56.400 -0.025 0.000 0.840 204 E CB 0.831 30.520 29.700 -0.018 0.000 0.795 204 E HN 0.838 nan 8.360 nan 0.000 0.470 205 G N 0.594 109.376 108.800 -0.030 0.000 2.655 205 G HA2 0.521 4.479 3.960 -0.003 0.000 0.296 205 G HA3 0.521 4.479 3.960 -0.003 0.000 0.296 205 G C -1.589 173.290 174.900 -0.035 0.000 1.485 205 G CA -0.770 44.313 45.100 -0.028 0.000 0.869 205 G HN -0.024 nan 8.290 nan 0.000 0.540 206 I N 0.488 121.037 120.570 -0.035 0.000 2.498 206 I HA 0.792 4.960 4.170 -0.003 0.000 0.290 206 I C 0.396 176.501 176.117 -0.020 0.000 1.032 206 I CA -0.950 60.326 61.300 -0.040 0.000 1.073 206 I CB 2.147 40.108 38.000 -0.064 0.000 1.251 206 I HN 0.795 nan 8.210 nan 0.000 0.426 207 R N 4.793 125.287 120.500 -0.011 0.000 2.621 207 R HA 0.880 5.219 4.340 -0.003 0.000 0.292 207 R C -1.534 174.771 176.300 0.008 0.000 0.969 207 R CA -0.581 55.520 56.100 0.000 0.000 0.887 207 R CB 1.616 31.919 30.300 0.005 0.000 1.180 207 R HN 0.429 nan 8.270 nan 0.000 0.450 208 V N 2.468 122.387 119.914 0.010 0.000 2.555 208 V HA 0.561 4.679 4.120 -0.003 0.000 0.302 208 V C -0.740 175.357 176.094 0.006 0.000 1.038 208 V CA -1.085 61.224 62.300 0.015 0.000 0.887 208 V CB 1.985 33.820 31.823 0.019 0.000 0.991 208 V HN 0.930 nan 8.190 nan 0.000 0.434 209 D N 2.668 123.069 120.400 0.002 0.000 2.646 209 D HA 0.523 5.161 4.640 -0.003 0.000 0.245 209 D C 0.102 176.375 176.300 -0.044 0.000 1.099 209 D CA -0.495 53.496 54.000 -0.015 0.000 0.849 209 D CB 2.224 43.018 40.800 -0.009 0.000 1.448 209 D HN 0.621 nan 8.370 nan 0.000 0.489 210 R N 0.993 121.460 120.500 -0.056 0.000 3.235 210 R HA 0.359 4.698 4.340 -0.003 0.000 0.232 210 R C 0.837 177.055 176.300 -0.137 0.000 1.475 210 R CA -0.578 55.474 56.100 -0.080 0.000 1.405 210 R CB -0.834 29.435 30.300 -0.053 0.000 1.266 210 R HN 0.605 nan 8.270 nan 0.000 0.650 211 T N -1.921 112.489 114.554 -0.240 0.000 2.652 211 T HA 0.008 4.357 4.350 -0.003 0.000 0.319 211 T C 1.359 175.825 174.700 -0.389 0.000 1.029 211 T CA 1.021 62.879 62.100 -0.404 0.000 0.990 211 T CB 0.620 68.984 68.868 -0.840 0.000 1.098 211 T HN 0.308 nan 8.240 nan 0.000 0.520 212 T N 0.270 114.575 114.554 -0.415 0.000 3.067 212 T HA 0.065 4.413 4.350 -0.003 0.000 0.261 212 T C 0.740 175.386 174.700 -0.090 0.000 1.110 212 T CA 0.924 62.928 62.100 -0.160 0.000 1.113 212 T CB -0.443 68.418 68.868 -0.012 0.000 0.917 212 T HN 0.832 nan 8.240 nan 0.000 0.499 213 Y N -0.496 119.808 120.300 0.008 0.000 2.612 213 Y HA 0.699 5.248 4.550 -0.002 0.000 0.250 213 Y C 0.592 176.497 175.900 0.009 0.000 1.175 213 Y CA -1.680 56.423 58.100 0.005 0.000 1.205 213 Y CB 0.025 38.486 38.460 0.002 0.000 1.201 213 Y HN -0.002 nan 8.280 nan 0.000 0.532 214 G N 1.124 109.886 108.800 -0.062 0.000 2.760 214 G HA2 0.515 4.473 3.960 -0.003 0.000 0.285 214 G HA3 0.515 4.473 3.960 -0.003 0.000 0.285 214 G C -1.494 173.294 174.900 -0.186 0.000 1.496 214 G CA -0.532 44.316 45.100 -0.419 0.000 1.026 214 G HN 0.676 nan 8.290 nan 0.000 0.536 215 C N 2.559 121.800 119.300 -0.099 0.000 3.181 215 C HA 0.895 5.353 4.460 -0.003 0.000 0.362 215 C C -0.766 174.263 174.990 0.065 0.000 1.125 215 C CA -1.349 57.652 59.018 -0.029 0.000 1.265 215 C CB 1.155 28.909 27.740 0.024 0.000 1.632 215 C HN 1.125 nan 8.230 nan 0.000 0.525 216 R N 3.234 123.765 120.500 0.052 0.000 2.437 216 R HA 0.852 5.191 4.340 -0.003 0.000 0.310 216 R C -1.278 175.072 176.300 0.082 0.000 0.955 216 R CA -0.722 55.440 56.100 0.103 0.000 0.851 216 R CB 1.125 31.488 30.300 0.104 0.000 1.161 216 R HN 0.760 nan 8.270 nan 0.000 0.446 217 I N 2.532 123.163 120.570 0.101 0.000 2.339 217 I HA 0.418 4.586 4.170 -0.003 0.000 0.290 217 I C -0.135 176.004 176.117 0.037 0.000 0.994 217 I CA -0.871 60.465 61.300 0.060 0.000 1.191 217 I CB 1.958 39.994 38.000 0.060 0.000 1.343 217 I HN 0.790 nan 8.210 nan 0.000 0.458 218 A N 8.141 130.973 122.820 0.020 0.000 2.249 218 A HA 0.755 5.073 4.320 -0.003 0.000 0.314 218 A C -0.417 177.159 177.584 -0.013 0.000 1.290 218 A CA -0.400 51.647 52.037 0.017 0.000 0.893 218 A CB 0.205 19.222 19.000 0.028 0.000 1.165 218 A HN 0.720 nan 8.150 nan 0.000 0.530 219 I N 2.628 123.183 120.570 -0.026 0.000 2.359 219 I HA 0.213 4.382 4.170 -0.003 0.000 0.284 219 I C 0.293 176.396 176.117 -0.024 0.000 1.018 219 I CA -0.150 61.116 61.300 -0.057 0.000 1.173 219 I CB 1.470 39.398 38.000 -0.120 0.000 1.326 219 I HN 0.743 nan 8.210 nan 0.000 0.462 220 Q N 5.695 125.483 119.800 -0.020 0.000 2.314 220 Q HA 0.344 4.683 4.340 -0.003 0.000 0.257 220 Q C -1.044 174.947 176.000 -0.014 0.000 0.975 220 Q CA -0.382 55.418 55.803 -0.005 0.000 0.933 220 Q CB 1.036 29.772 28.738 -0.003 0.000 1.195 220 Q HN 0.722 nan 8.270 nan 0.000 0.426 221 C N 1.840 121.138 119.300 -0.002 0.000 2.401 221 C HA 0.345 4.803 4.460 -0.003 0.000 0.356 221 C C 1.941 176.928 174.990 -0.004 0.000 1.192 221 C CA -0.285 58.730 59.018 -0.007 0.000 2.028 221 C CB 1.309 29.052 27.740 0.005 0.000 2.344 221 C HN 0.956 nan 8.230 nan 0.000 0.525 222 T N -1.374 113.175 114.554 -0.009 0.000 3.055 222 T HA 0.080 4.429 4.350 -0.003 0.000 0.265 222 T C 0.487 175.183 174.700 -0.007 0.000 1.111 222 T CA 0.982 63.076 62.100 -0.010 0.000 1.118 222 T CB -0.248 68.611 68.868 -0.015 0.000 0.909 222 T HN 0.927 nan 8.240 nan 0.000 0.501 223 S N -0.983 114.716 115.700 -0.002 0.000 2.625 223 S HA 0.517 4.986 4.470 -0.003 0.000 0.271 223 S C 0.114 174.719 174.600 0.010 0.000 1.161 223 S CA -1.171 57.028 58.200 -0.002 0.000 0.820 223 S CB 1.965 65.156 63.200 -0.014 0.000 1.137 223 S HN 0.049 nan 8.310 nan 0.000 0.470 224 K N 0.368 120.772 120.400 0.007 0.000 2.148 224 K HA -0.013 4.305 4.320 -0.003 0.000 0.204 224 K C 1.429 178.028 176.600 -0.001 0.000 1.050 224 K CA 1.494 57.791 56.287 0.017 0.000 0.942 224 K CB -0.223 32.280 32.500 0.006 0.000 0.724 224 K HN 0.567 nan 8.250 nan 0.000 0.446 225 E N 0.759 120.944 120.200 -0.026 0.000 2.077 225 E HA -0.167 4.182 4.350 -0.003 0.000 0.193 225 E C 2.005 178.600 176.600 -0.008 0.000 0.989 225 E CA 1.105 57.481 56.400 -0.040 0.000 0.800 225 E CB 0.006 29.673 29.700 -0.056 0.000 0.746 225 E HN 0.177 nan 8.360 nan 0.000 0.452 226 Q N -0.569 119.233 119.800 0.005 0.000 2.172 226 Q HA -0.009 4.329 4.340 -0.003 0.000 0.200 226 Q C 2.078 178.110 176.000 0.053 0.000 0.964 226 Q CA 0.634 56.450 55.803 0.023 0.000 0.855 226 Q CB -0.232 28.511 28.738 0.007 0.000 0.918 226 Q HN 0.334 nan 8.270 nan 0.000 0.444 227 M N 0.588 120.226 119.600 0.063 0.000 2.108 227 M HA -0.168 4.310 4.480 -0.003 0.000 0.261 227 M C 1.948 178.352 176.300 0.172 0.000 1.066 227 M CA 1.371 56.734 55.300 0.104 0.000 1.107 227 M CB -0.492 32.179 32.600 0.119 0.000 1.356 227 M HN 0.153 nan 8.290 nan 0.000 0.406 228 I N 0.151 120.828 120.570 0.179 0.000 2.179 228 I HA -0.308 3.861 4.170 -0.003 0.000 0.242 228 I C 2.254 178.571 176.117 0.333 0.000 1.088 228 I CA 1.141 62.605 61.300 0.273 0.000 1.357 228 I CB -0.623 37.454 38.000 0.129 0.000 1.051 228 I HN 0.259 nan 8.210 nan 0.000 0.409 229 E N 1.071 121.401 120.200 0.217 0.000 2.097 229 E HA -0.251 4.097 4.350 -0.003 0.000 0.196 229 E C 2.333 179.093 176.600 0.266 0.000 1.000 229 E CA 1.648 58.210 56.400 0.270 0.000 0.804 229 E CB -0.387 29.399 29.700 0.144 0.000 0.740 229 E HN 0.555 nan 8.360 nan 0.000 0.454 230 A N 1.193 124.111 122.820 0.163 0.000 1.898 230 A HA -0.127 4.191 4.320 -0.003 0.000 0.216 230 A C 2.366 180.006 177.584 0.093 0.000 1.181 230 A CA 1.017 53.101 52.037 0.080 0.000 0.620 230 A CB -0.668 18.333 19.000 0.003 0.000 0.819 230 A HN 0.175 nan 8.150 nan 0.000 0.442 231 I N -0.182 120.482 120.570 0.157 0.000 2.194 231 I HA -0.261 3.908 4.170 -0.003 0.000 0.246 231 I C 2.288 178.463 176.117 0.097 0.000 1.093 231 I CA 1.392 62.781 61.300 0.148 0.000 1.355 231 I CB -0.332 37.798 38.000 0.217 0.000 1.046 231 I HN 0.422 nan 8.210 nan 0.000 0.413 232 G N -0.892 107.970 108.800 0.103 0.000 3.233 232 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.227 232 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.227 232 G C 1.169 176.029 174.900 -0.066 0.000 1.175 232 G CA -0.385 44.591 45.100 -0.207 0.000 0.781 232 G HN 0.257 nan 8.290 nan 0.000 0.542 233 F N 1.279 121.133 119.950 -0.161 0.000 2.095 233 F HA 0.203 4.728 4.527 -0.002 0.000 0.298 233 F C 0.921 176.607 175.800 -0.191 0.000 1.104 233 F CA 0.387 58.248 58.000 -0.231 0.000 1.232 233 F CB -0.102 38.647 39.000 -0.417 0.000 0.987 233 F HN 0.030 nan 8.300 nan 0.000 0.475 234 F N 2.193 122.038 119.950 -0.176 0.000 2.389 234 F HA 0.275 4.800 4.527 -0.003 0.000 0.337 234 F C -1.726 173.954 175.800 -0.199 0.000 1.112 234 F CA -2.529 55.233 58.000 -0.397 0.000 1.192 234 F CB 0.038 38.456 39.000 -0.972 0.000 1.185 234 F HN -0.151 nan 8.300 nan 0.000 0.552 235 P HA 0.056 nan 4.420 nan 0.000 0.279 235 P C -0.577 176.677 177.300 -0.076 0.000 1.239 235 P CA -0.208 62.914 63.100 0.037 0.000 0.789 235 P CB 1.207 32.947 31.700 0.067 0.000 0.933 236 D N 1.442 121.795 120.400 -0.079 0.000 2.388 236 D HA 0.065 4.704 4.640 -0.003 0.000 0.208 236 D C 1.221 177.514 176.300 -0.013 0.000 1.035 236 D CA 0.667 54.545 54.000 -0.203 0.000 0.875 236 D CB -0.002 40.612 40.800 -0.310 0.000 0.984 236 D HN 0.584 nan 8.370 nan 0.000 0.508 237 G N 1.008 109.817 108.800 0.015 0.000 2.259 237 G HA2 -0.290 3.669 3.960 -0.003 0.000 0.217 237 G HA3 -0.290 3.669 3.960 -0.003 0.000 0.217 237 G C 1.224 176.130 174.900 0.010 0.000 1.001 237 G CA 0.470 45.581 45.100 0.020 0.000 0.627 237 G HN 0.384 nan 8.290 nan 0.000 0.501 238 K N -0.207 120.202 120.400 0.015 0.000 2.353 238 K HA 0.555 4.873 4.320 -0.003 0.000 0.206 238 K C 2.201 178.754 176.600 -0.078 0.000 1.191 238 K CA 0.711 56.951 56.287 -0.078 0.000 0.897 238 K CB -0.123 32.222 32.500 -0.257 0.000 1.283 238 K HN 0.320 nan 8.250 nan 0.000 0.477 239 I N 0.284 120.853 120.570 -0.001 0.000 2.206 239 I HA -0.015 4.154 4.170 -0.003 0.000 0.239 239 I C 0.387 176.439 176.117 -0.108 0.000 1.078 239 I CA 0.798 62.105 61.300 0.012 0.000 1.367 239 I CB 0.153 38.297 38.000 0.239 0.000 1.078 239 I HN 0.084 nan 8.210 nan 0.000 0.413 240 M N 0.542 120.040 119.600 -0.169 0.000 2.311 240 M HA 0.328 4.806 4.480 -0.003 0.000 0.325 240 M C -0.402 175.853 176.300 -0.075 0.000 1.061 240 M CA -0.142 55.009 55.300 -0.248 0.000 0.957 240 M CB 1.218 33.400 32.600 -0.696 0.000 1.646 240 M HN -0.049 nan 8.290 nan 0.000 0.434 241 T N 1.425 115.961 114.554 -0.029 0.000 2.912 241 T HA 0.369 4.718 4.350 -0.003 0.000 0.280 241 T C 1.325 176.048 174.700 0.038 0.000 0.989 241 T CA -0.637 61.465 62.100 0.004 0.000 0.995 241 T CB 1.814 70.681 68.868 -0.002 0.000 1.077 241 T HN 0.682 nan 8.240 nan 0.000 0.531 242 R N 0.673 121.194 120.500 0.035 0.000 2.139 242 R HA -0.111 4.227 4.340 -0.003 0.000 0.243 242 R C 1.988 178.309 176.300 0.034 0.000 1.145 242 R CA 1.749 57.875 56.100 0.044 0.000 0.976 242 R CB -0.758 29.559 30.300 0.028 0.000 0.866 242 R HN 0.764 nan 8.270 nan 0.000 0.449 243 G N -0.508 108.304 108.800 0.020 0.000 2.920 243 G HA2 -0.013 3.945 3.960 -0.003 0.000 0.208 243 G HA3 -0.013 3.945 3.960 -0.003 0.000 0.208 243 G C 0.920 175.823 174.900 0.004 0.000 1.159 243 G CA -0.170 44.934 45.100 0.007 0.000 0.784 243 G HN 0.252 nan 8.290 nan 0.000 0.535 244 M N -0.189 119.426 119.600 0.024 0.000 2.576 244 M HA 0.286 4.764 4.480 -0.003 0.000 0.322 244 M C 1.921 178.236 176.300 0.026 0.000 1.184 244 M CA -0.440 54.874 55.300 0.025 0.000 0.967 244 M CB 0.792 33.408 32.600 0.027 0.000 1.372 244 M HN 0.031 nan 8.290 nan 0.000 0.509 245 R N 2.033 122.517 120.500 -0.027 0.000 2.103 245 R HA -0.144 4.195 4.340 -0.003 0.000 0.242 245 R C 1.346 177.396 176.300 -0.416 0.000 1.142 245 R CA 1.946 57.922 56.100 -0.207 0.000 0.960 245 R CB -0.249 29.976 30.300 -0.126 0.000 0.858 245 R HN 0.408 nan 8.270 nan 0.000 0.439 246 E N -0.330 119.738 120.200 -0.220 0.000 2.478 246 E HA -0.105 4.243 4.350 -0.003 0.000 0.198 246 E C 0.547 177.033 176.600 -0.190 0.000 1.046 246 E CA 0.680 56.958 56.400 -0.203 0.000 0.870 246 E CB 0.043 29.672 29.700 -0.118 0.000 0.818 246 E HN 0.410 nan 8.360 nan 0.000 0.527 247 D N -0.340 119.970 120.400 -0.149 0.000 2.347 247 D HA -0.022 4.617 4.640 -0.003 0.000 0.215 247 D C -0.156 176.171 176.300 0.046 0.000 0.976 247 D CA 0.703 54.685 54.000 -0.029 0.000 0.884 247 D CB 0.168 40.989 40.800 0.036 0.000 0.915 247 D HN 0.284 nan 8.370 nan 0.000 0.526 248 Y N -3.252 117.012 120.300 -0.060 0.000 2.588 248 Y HA 0.675 5.224 4.550 -0.002 0.000 0.343 248 Y C -0.830 175.073 175.900 0.006 0.000 1.065 248 Y CA -1.302 56.797 58.100 -0.002 0.000 1.038 248 Y CB 0.999 39.479 38.460 0.034 0.000 1.297 248 Y HN -0.420 nan 8.280 nan 0.000 0.467 249 T N 2.656 117.318 114.554 0.181 0.000 2.841 249 T HA 0.468 4.817 4.350 -0.003 0.000 0.285 249 T C -0.717 174.130 174.700 0.245 0.000 0.991 249 T CA -0.994 61.144 62.100 0.063 0.000 0.966 249 T CB 0.850 69.666 68.868 -0.086 0.000 0.962 249 T HN 0.594 nan 8.240 nan 0.000 0.438 250 R N 2.654 123.304 120.500 0.250 0.000 2.298 250 R HA 0.578 4.917 4.340 -0.003 0.000 0.310 250 R C -0.426 175.966 176.300 0.153 0.000 1.068 250 R CA -0.601 55.629 56.100 0.216 0.000 0.957 250 R CB 0.539 30.948 30.300 0.181 0.000 1.003 250 R HN 0.532 nan 8.270 nan 0.000 0.454 251 D N 1.091 121.578 120.400 0.146 0.000 2.744 251 D HA 0.436 5.074 4.640 -0.003 0.000 0.304 251 D C -1.277 175.113 176.300 0.150 0.000 1.179 251 D CA -0.592 53.509 54.000 0.169 0.000 1.024 251 D CB 2.211 43.120 40.800 0.181 0.000 1.453 251 D HN 0.200 nan 8.370 nan 0.000 0.529 252 V N -0.223 119.805 119.914 0.191 0.000 3.001 252 V HA 0.464 4.582 4.120 -0.003 0.000 0.314 252 V C 1.021 177.201 176.094 0.143 0.000 1.099 252 V CA -0.795 61.609 62.300 0.172 0.000 0.989 252 V CB 1.662 33.614 31.823 0.215 0.000 1.040 252 V HN 0.556 nan 8.190 nan 0.000 0.434 253 L N 0.789 122.091 121.223 0.133 0.000 2.012 253 L HA 0.198 4.537 4.340 -0.003 0.000 0.210 253 L C 0.744 177.683 176.870 0.114 0.000 1.073 253 L CA 2.294 57.203 54.840 0.115 0.000 0.748 253 L CB -0.289 41.837 42.059 0.112 0.000 0.891 253 L HN 1.047 nan 8.230 nan 0.000 0.431 254 D N -1.669 118.815 120.400 0.139 0.000 2.616 254 D HA 0.136 4.775 4.640 -0.003 0.000 0.238 254 D C 0.980 177.305 176.300 0.041 0.000 1.354 254 D CA 0.284 54.348 54.000 0.107 0.000 0.970 254 D CB 1.605 42.551 40.800 0.244 0.000 1.369 254 D HN -0.026 nan 8.370 nan 0.000 0.585 255 V N 2.830 122.710 119.914 -0.056 0.000 2.828 255 V HA -0.128 3.990 4.120 -0.003 0.000 0.260 255 V C 1.895 177.903 176.094 -0.143 0.000 1.101 255 V CA 1.152 63.395 62.300 -0.095 0.000 1.123 255 V CB -0.588 31.080 31.823 -0.259 0.000 0.704 255 V HN 0.391 nan 8.190 nan 0.000 0.493 256 R N -0.469 119.826 120.500 -0.342 0.000 2.161 256 R HA 0.228 4.567 4.340 -0.003 0.000 0.213 256 R C -0.096 175.838 176.300 -0.609 0.000 1.055 256 R CA 0.681 56.417 56.100 -0.607 0.000 0.996 256 R CB 0.010 29.687 30.300 -1.039 0.000 0.901 256 R HN 0.595 nan 8.270 nan 0.000 0.456 257 F N 1.080 121.072 119.950 0.070 0.000 2.434 257 F HA 0.323 4.848 4.527 -0.003 0.000 0.367 257 F C -0.138 175.734 175.800 0.120 0.000 1.093 257 F CA -1.395 56.654 58.000 0.082 0.000 1.085 257 F CB 1.215 40.255 39.000 0.066 0.000 1.322 257 F HN -0.310 nan 8.300 nan 0.000 0.452 258 V N 0.028 120.107 119.914 0.274 0.000 3.114 258 V HA 0.770 4.889 4.120 -0.003 0.000 0.308 258 V C -2.899 173.343 176.094 0.246 0.000 1.168 258 V CA -3.231 59.254 62.300 0.308 0.000 1.015 258 V CB 2.205 34.266 31.823 0.397 0.000 1.050 258 V HN 0.190 nan 8.190 nan 0.000 0.433 259 P HA 0.107 nan 4.420 nan 0.000 0.266 259 P C 0.360 177.617 177.300 -0.072 0.000 1.186 259 P CA 0.434 63.525 63.100 -0.015 0.000 0.767 259 P CB 0.493 32.049 31.700 -0.240 0.000 0.820 260 E N 2.101 122.267 120.200 -0.057 0.000 2.130 260 E HA -0.235 4.113 4.350 -0.003 0.000 0.196 260 E C 1.674 178.304 176.600 0.050 0.000 0.998 260 E CA 1.837 58.253 56.400 0.028 0.000 0.806 260 E CB -0.735 28.986 29.700 0.035 0.000 0.738 260 E HN 0.606 nan 8.360 nan 0.000 0.459 261 M N -1.527 117.983 119.600 -0.150 0.000 2.549 261 M HA 0.028 4.507 4.480 -0.003 0.000 0.260 261 M C 0.590 177.015 176.300 0.208 0.000 1.076 261 M CA 1.214 56.479 55.300 -0.058 0.000 1.090 261 M CB -0.017 32.422 32.600 -0.270 0.000 1.418 261 M HN -0.081 nan 8.290 nan 0.000 0.486 262 F N 0.204 120.285 119.950 0.217 0.000 2.749 262 F HA 0.355 4.880 4.527 -0.003 0.000 0.300 262 F C 1.710 177.542 175.800 0.054 0.000 1.103 262 F CA 0.222 58.312 58.000 0.150 0.000 1.342 262 F CB -0.609 38.454 39.000 0.105 0.000 1.098 262 F HN 0.172 nan 8.300 nan 0.000 0.586 263 M N -1.845 117.842 119.600 0.145 0.000 2.465 263 M HA 0.105 4.583 4.480 -0.003 0.000 0.249 263 M C -0.751 175.288 176.300 -0.435 0.000 1.130 263 M CA 0.554 55.758 55.300 -0.161 0.000 1.067 263 M CB 0.305 32.738 32.600 -0.278 0.000 1.394 263 M HN -0.141 nan 8.290 nan 0.000 0.483 264 Y N -0.195 120.172 120.300 0.112 0.000 2.462 264 Y HA 0.450 4.998 4.550 -0.003 0.000 0.346 264 Y C 0.026 175.966 175.900 0.067 0.000 0.976 264 Y CA -1.345 56.811 58.100 0.093 0.000 1.044 264 Y CB 1.050 39.587 38.460 0.128 0.000 1.230 264 Y HN -0.118 nan 8.280 nan 0.000 0.455 265 R N 3.428 124.003 120.500 0.125 0.000 2.537 265 R HA 0.165 4.504 4.340 -0.003 0.000 0.280 265 R C -0.985 175.384 176.300 0.114 0.000 1.058 265 R CA 0.096 56.178 56.100 -0.029 0.000 1.057 265 R CB 0.508 30.800 30.300 -0.013 0.000 0.973 265 R HN 0.772 nan 8.270 nan 0.000 0.438 266 W N 1.113 122.451 121.300 0.064 0.000 3.118 266 W HA 0.393 5.052 4.660 -0.003 0.000 0.328 266 W C -1.492 175.035 176.519 0.014 0.000 1.239 266 W CA -1.287 56.073 57.345 0.024 0.000 1.176 266 W CB 0.882 30.348 29.460 0.010 0.000 1.433 266 W HN 0.597 nan 8.180 nan 0.000 0.562 267 D N 0.066 120.684 120.400 0.362 0.000 2.738 267 D HA 0.685 5.323 4.640 -0.003 0.000 0.237 267 D C -1.286 175.135 176.300 0.203 0.000 1.123 267 D CA -0.656 53.509 54.000 0.274 0.000 0.856 267 D CB 2.775 43.647 40.800 0.120 0.000 1.552 267 D HN 0.330 nan 8.370 nan 0.000 0.480 268 I N 1.950 122.615 120.570 0.158 0.000 2.411 268 I HA 0.305 4.474 4.170 -0.003 0.000 0.284 268 I C 0.169 176.128 176.117 -0.263 0.000 1.012 268 I CA -0.658 60.588 61.300 -0.090 0.000 1.119 268 I CB 1.574 39.501 38.000 -0.123 0.000 1.261 268 I HN 0.600 nan 8.210 nan 0.000 0.448 269 S N 4.828 120.350 115.700 -0.297 0.000 2.713 269 S HA 0.538 5.007 4.470 -0.003 0.000 0.277 269 S C -0.109 174.089 174.600 -0.671 0.000 1.168 269 S CA -0.287 57.750 58.200 -0.271 0.000 0.994 269 S CB 1.048 64.216 63.200 -0.054 0.000 1.054 269 S HN 0.440 nan 8.310 nan 0.000 0.555 270 F N 0.220 120.218 119.950 0.079 0.000 2.791 270 F HA 0.359 4.885 4.527 -0.002 0.000 0.316 270 F C 0.096 175.926 175.800 0.050 0.000 1.134 270 F CA -0.583 57.475 58.000 0.095 0.000 1.222 270 F CB 0.862 39.953 39.000 0.151 0.000 1.034 270 F HN 0.545 nan 8.300 nan 0.000 0.516 271 V N -2.903 117.061 119.914 0.083 0.000 3.074 271 V HA 0.885 5.004 4.120 -0.003 0.000 0.314 271 V C 0.690 176.706 176.094 -0.130 0.000 1.117 271 V CA -0.478 61.831 62.300 0.015 0.000 1.014 271 V CB 1.348 33.289 31.823 0.197 0.000 1.057 271 V HN 0.050 nan 8.190 nan 0.000 0.438 272 G N -1.031 107.577 108.800 -0.319 0.000 2.986 272 G HA2 0.037 3.996 3.960 -0.003 0.000 0.213 272 G HA3 0.037 3.996 3.960 -0.003 0.000 0.213 272 G C 0.638 175.441 174.900 -0.162 0.000 1.156 272 G CA 0.238 45.109 45.100 -0.382 0.000 0.763 272 G HN 0.788 nan 8.290 nan 0.000 0.547 273 Y N 1.536 121.909 120.300 0.121 0.000 2.165 273 Y HA -0.077 4.471 4.550 -0.003 0.000 0.286 273 Y C 2.893 178.795 175.900 0.003 0.000 1.155 273 Y CA 1.121 59.271 58.100 0.083 0.000 1.164 273 Y CB -0.708 37.823 38.460 0.118 0.000 0.978 273 Y HN 0.182 nan 8.280 nan 0.000 0.513 274 G N -0.480 108.390 108.800 0.117 0.000 2.418 274 G HA2 -0.198 3.761 3.960 -0.003 0.000 0.217 274 G HA3 -0.198 3.761 3.960 -0.003 0.000 0.217 274 G C 1.800 176.688 174.900 -0.019 0.000 1.158 274 G CA 1.298 46.386 45.100 -0.021 0.000 0.771 274 G HN 0.294 nan 8.290 nan 0.000 0.545 275 V N 0.638 120.538 119.914 -0.023 0.000 2.295 275 V HA -0.177 3.942 4.120 -0.003 0.000 0.246 275 V C 2.681 178.845 176.094 0.117 0.000 1.049 275 V CA 2.334 64.654 62.300 0.033 0.000 1.024 275 V CB -0.424 31.358 31.823 -0.068 0.000 0.648 275 V HN 0.378 nan 8.190 nan 0.000 0.447 276 K N 0.978 121.382 120.400 0.006 0.000 2.001 276 K HA -0.218 4.101 4.320 -0.003 0.000 0.208 276 K C 2.008 178.711 176.600 0.172 0.000 1.048 276 K CA 1.855 58.116 56.287 -0.044 0.000 0.932 276 K CB -0.257 31.979 32.500 -0.439 0.000 0.715 276 K HN 0.710 nan 8.250 nan 0.000 0.437 277 N N -0.304 118.561 118.700 0.274 0.000 2.309 277 N HA -0.096 4.643 4.740 -0.003 0.000 0.182 277 N C 1.327 176.992 175.510 0.258 0.000 1.018 277 N CA 1.647 54.955 53.050 0.431 0.000 0.876 277 N CB -0.244 38.514 38.487 0.453 0.000 0.972 277 N HN -0.045 nan 8.380 nan 0.000 0.434 278 S N -0.498 115.261 115.700 0.098 0.000 2.371 278 S HA -0.012 4.456 4.470 -0.003 0.000 0.224 278 S C 1.395 175.930 174.600 -0.108 0.000 1.029 278 S CA 0.637 58.811 58.200 -0.044 0.000 0.978 278 S CB -0.514 62.575 63.200 -0.185 0.000 0.833 278 S HN 0.396 nan 8.310 nan 0.000 0.466 279 Y N 1.166 121.523 120.300 0.096 0.000 2.293 279 Y HA -0.025 4.523 4.550 -0.003 0.000 0.291 279 Y C 2.207 178.188 175.900 0.135 0.000 1.137 279 Y CA 0.487 58.642 58.100 0.092 0.000 1.202 279 Y CB -0.342 38.145 38.460 0.044 0.000 0.990 279 Y HN 0.173 nan 8.280 nan 0.000 0.537 280 L N 0.248 121.645 121.223 0.290 0.000 2.012 280 L HA -0.222 4.116 4.340 -0.003 0.000 0.210 280 L C 2.022 179.089 176.870 0.328 0.000 1.073 280 L CA 1.791 56.792 54.840 0.268 0.000 0.748 280 L CB -0.726 41.548 42.059 0.359 0.000 0.891 280 L HN 0.210 nan 8.230 nan 0.000 0.431 281 I N -0.896 119.877 120.570 0.339 0.000 2.252 281 I HA -0.283 3.886 4.170 -0.003 0.000 0.245 281 I C 2.731 179.041 176.117 0.321 0.000 1.102 281 I CA 1.309 62.827 61.300 0.364 0.000 1.385 281 I CB -0.397 37.776 38.000 0.287 0.000 1.064 281 I HN 0.308 nan 8.210 nan 0.000 0.414 282 R N 0.224 120.858 120.500 0.223 0.000 2.083 282 R HA -0.271 4.067 4.340 -0.003 0.000 0.237 282 R C 2.605 179.092 176.300 0.311 0.000 1.137 282 R CA 1.875 58.123 56.100 0.246 0.000 0.951 282 R CB -0.559 29.777 30.300 0.060 0.000 0.851 282 R HN 0.469 nan 8.270 nan 0.000 0.434 283 H N -0.382 118.775 119.070 0.145 0.000 2.289 283 H HA -0.218 4.336 4.556 -0.003 0.000 0.296 283 H C 1.664 177.034 175.328 0.070 0.000 1.091 283 H CA 2.392 58.467 56.048 0.046 0.000 1.274 283 H CB -0.504 29.187 29.762 -0.118 0.000 1.364 283 H HN 0.352 nan 8.280 nan 0.000 0.490 284 Y N 0.631 121.029 120.300 0.163 0.000 2.181 284 Y HA -0.161 4.387 4.550 -0.003 0.000 0.288 284 Y C 3.064 178.986 175.900 0.037 0.000 1.146 284 Y CA 0.867 59.019 58.100 0.088 0.000 1.164 284 Y CB -0.051 38.495 38.460 0.144 0.000 0.982 284 Y HN 0.131 nan 8.280 nan 0.000 0.515 285 L N -1.132 120.257 121.223 0.277 0.000 2.291 285 L HA -0.193 4.146 4.340 -0.003 0.000 0.214 285 L C 1.121 177.945 176.870 -0.075 0.000 1.120 285 L CA 1.151 56.076 54.840 0.142 0.000 0.799 285 L CB -0.404 41.756 42.059 0.168 0.000 0.925 285 L HN 0.367 nan 8.230 nan 0.000 0.446 286 H N -1.763 117.310 119.070 0.005 0.000 2.586 286 H HA 0.159 4.713 4.556 -0.003 0.000 0.273 286 H C 1.029 176.299 175.328 -0.097 0.000 0.997 286 H CA 0.141 56.168 56.048 -0.035 0.000 1.177 286 H CB 0.332 30.076 29.762 -0.029 0.000 1.471 286 H HN 0.172 nan 8.280 nan 0.000 0.538 287 N N 0.155 118.809 118.700 -0.076 0.000 2.194 287 N HA 0.131 4.869 4.740 -0.003 0.000 0.231 287 N C 0.714 176.202 175.510 -0.038 0.000 1.247 287 N CA 0.225 53.199 53.050 -0.127 0.000 0.884 287 N CB 1.832 40.089 38.487 -0.383 0.000 1.146 287 N HN 0.264 nan 8.380 nan 0.000 0.516 288 G N 1.272 110.075 108.800 0.005 0.000 2.782 288 G HA2 0.458 4.417 3.960 -0.003 0.000 0.201 288 G HA3 0.458 4.417 3.960 -0.003 0.000 0.201 288 G C -2.516 172.386 174.900 0.004 0.000 1.374 288 G CA -0.703 44.407 45.100 0.016 0.000 1.039 288 G HN -0.101 nan 8.290 nan 0.000 0.576 289 P HA 0.134 nan 4.420 nan 0.000 0.267 289 P C 1.146 178.463 177.300 0.028 0.000 1.200 289 P CA -0.403 62.704 63.100 0.012 0.000 0.772 289 P CB 0.941 32.653 31.700 0.019 0.000 0.855 290 V N 2.097 122.026 119.914 0.026 0.000 2.380 290 V HA -0.292 3.826 4.120 -0.003 0.000 0.251 290 V C 2.156 178.287 176.094 0.062 0.000 1.063 290 V CA 2.593 64.913 62.300 0.033 0.000 1.055 290 V CB -1.487 30.352 31.823 0.026 0.000 0.657 290 V HN 0.723 nan 8.190 nan 0.000 0.455 291 A N -0.502 122.364 122.820 0.076 0.000 2.206 291 A HA 0.218 4.536 4.320 -0.003 0.000 0.211 291 A C 2.329 179.987 177.584 0.123 0.000 1.158 291 A CA 1.213 53.315 52.037 0.107 0.000 0.761 291 A CB -0.448 18.609 19.000 0.094 0.000 0.801 291 A HN 0.533 nan 8.150 nan 0.000 0.473 292 A N 0.579 123.475 122.820 0.128 0.000 1.883 292 A HA -0.220 4.098 4.320 -0.003 0.000 0.217 292 A C 2.215 179.882 177.584 0.137 0.000 1.186 292 A CA 1.852 54.031 52.037 0.238 0.000 0.624 292 A CB -0.472 18.641 19.000 0.188 0.000 0.822 292 A HN 0.555 nan 8.150 nan 0.000 0.444 293 R N -1.567 118.918 120.500 -0.025 0.000 2.066 293 R HA -0.157 4.182 4.340 -0.003 0.000 0.232 293 R C 2.107 178.237 176.300 -0.283 0.000 1.131 293 R CA 1.812 57.801 56.100 -0.185 0.000 0.955 293 R CB -0.456 29.642 30.300 -0.337 0.000 0.851 293 R HN 0.745 nan 8.270 nan 0.000 0.432 294 H N -1.100 117.865 119.070 -0.176 0.000 2.352 294 H HA -0.089 4.465 4.556 -0.003 0.000 0.299 294 H C 1.877 177.076 175.328 -0.215 0.000 1.097 294 H CA 2.204 58.146 56.048 -0.176 0.000 1.311 294 H CB 0.122 29.829 29.762 -0.092 0.000 1.377 294 H HN 0.246 nan 8.280 nan 0.000 0.504 295 T N -0.069 114.418 114.554 -0.112 0.000 2.777 295 T HA -0.135 4.214 4.350 -0.003 0.000 0.266 295 T C 2.317 176.587 174.700 -0.717 0.000 1.040 295 T CA 0.956 62.843 62.100 -0.355 0.000 1.141 295 T CB -0.420 68.271 68.868 -0.294 0.000 0.868 295 T HN 0.474 nan 8.240 nan 0.000 0.444 296 A N 1.511 123.891 122.820 -0.733 0.000 1.902 296 A HA -0.063 4.255 4.320 -0.003 0.000 0.217 296 A C 2.353 179.781 177.584 -0.260 0.000 1.181 296 A CA 1.538 53.221 52.037 -0.590 0.000 0.623 296 A CB -0.739 18.207 19.000 -0.090 0.000 0.818 296 A HN 0.440 nan 8.150 nan 0.000 0.443 297 M N -0.639 118.784 119.600 -0.296 0.000 2.108 297 M HA -0.187 4.292 4.480 -0.003 0.000 0.261 297 M C 2.514 178.771 176.300 -0.072 0.000 1.066 297 M CA 1.541 56.703 55.300 -0.229 0.000 1.107 297 M CB -0.374 32.000 32.600 -0.377 0.000 1.356 297 M HN 0.504 nan 8.290 nan 0.000 0.406 298 A N -0.480 122.277 122.820 -0.105 0.000 1.898 298 A HA -0.087 4.231 4.320 -0.003 0.000 0.216 298 A C 2.194 179.793 177.584 0.024 0.000 1.181 298 A CA 1.399 53.426 52.037 -0.016 0.000 0.620 298 A CB -0.905 18.072 19.000 -0.040 0.000 0.819 298 A HN 0.294 nan 8.150 nan 0.000 0.442 299 V N 0.312 120.126 119.914 -0.167 0.000 2.295 299 V HA -0.288 3.830 4.120 -0.003 0.000 0.246 299 V C 2.547 178.760 176.094 0.198 0.000 1.049 299 V CA 2.463 64.708 62.300 -0.090 0.000 1.024 299 V CB -0.654 30.817 31.823 -0.587 0.000 0.648 299 V HN 0.719 nan 8.190 nan 0.000 0.447 300 K N 0.330 120.796 120.400 0.110 0.000 2.009 300 K HA -0.209 4.109 4.320 -0.003 0.000 0.210 300 K C 2.184 178.888 176.600 0.174 0.000 1.049 300 K CA 1.822 58.209 56.287 0.166 0.000 0.929 300 K CB -0.431 32.187 32.500 0.196 0.000 0.714 300 K HN 0.405 nan 8.250 nan 0.000 0.440 301 A N 0.389 123.312 122.820 0.172 0.000 1.902 301 A HA -0.189 4.130 4.320 -0.003 0.000 0.217 301 A C 1.956 179.658 177.584 0.197 0.000 1.181 301 A CA 1.520 53.654 52.037 0.162 0.000 0.623 301 A CB -1.129 17.961 19.000 0.149 0.000 0.818 301 A HN 0.767 nan 8.150 nan 0.000 0.443 302 W N 0.877 122.224 121.300 0.078 0.000 2.338 302 W HA -0.087 4.572 4.660 -0.002 0.000 0.304 302 W C 2.104 178.659 176.519 0.060 0.000 1.212 302 W CA 2.019 59.419 57.345 0.091 0.000 1.264 302 W CB -0.560 29.010 29.460 0.182 0.000 1.142 302 W HN 0.236 nan 8.180 nan 0.000 0.512 303 G N 0.638 109.454 108.800 0.027 0.000 2.440 303 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.218 303 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.218 303 G C 1.503 176.270 174.900 -0.222 0.000 1.154 303 G CA 1.232 46.185 45.100 -0.244 0.000 0.767 303 G HN 0.330 nan 8.290 nan 0.000 0.552 304 K N 0.492 120.847 120.400 -0.075 0.000 2.209 304 K HA 0.067 4.386 4.320 -0.003 0.000 0.204 304 K C 2.472 179.014 176.600 -0.098 0.000 1.048 304 K CA 0.936 57.189 56.287 -0.056 0.000 0.940 304 K CB -0.076 32.431 32.500 0.012 0.000 0.729 304 K HN 0.305 nan 8.250 nan 0.000 0.451 305 A N 1.094 123.830 122.820 -0.140 0.000 2.308 305 A HA 0.040 4.359 4.320 -0.003 0.000 0.217 305 A C 0.869 178.320 177.584 -0.222 0.000 1.216 305 A CA 0.402 52.363 52.037 -0.127 0.000 0.864 305 A CB -0.077 18.897 19.000 -0.044 0.000 0.902 305 A HN 0.363 nan 8.150 nan 0.000 0.499 306 T N -5.259 109.075 114.554 -0.367 0.000 2.693 306 T HA 0.297 4.645 4.350 -0.003 0.000 0.278 306 T C 0.576 175.077 174.700 -0.332 0.000 0.994 306 T CA -0.428 61.421 62.100 -0.418 0.000 1.033 306 T CB 0.564 68.980 68.868 -0.752 0.000 1.342 306 T HN -0.073 nan 8.240 nan 0.000 0.538 307 N N 0.286 118.804 118.700 -0.302 0.000 2.289 307 N HA -0.105 4.633 4.740 -0.003 0.000 0.184 307 N C 2.063 177.450 175.510 -0.205 0.000 1.016 307 N CA 1.353 54.277 53.050 -0.210 0.000 0.872 307 N CB -0.624 37.759 38.487 -0.174 0.000 0.973 307 N HN 0.559 nan 8.380 nan 0.000 0.433 308 V N -0.618 119.106 119.914 -0.316 0.000 2.407 308 V HA -0.012 4.106 4.120 -0.003 0.000 0.248 308 V C 1.528 177.553 176.094 -0.114 0.000 1.055 308 V CA 2.326 64.503 62.300 -0.205 0.000 1.049 308 V CB -0.457 31.194 31.823 -0.287 0.000 0.662 308 V HN 0.264 nan 8.190 nan 0.000 0.455 309 G N -1.324 107.377 108.800 -0.164 0.000 3.215 309 G HA2 0.507 4.465 3.960 -0.003 0.000 0.236 309 G HA3 0.507 4.465 3.960 -0.003 0.000 0.236 309 G C 0.605 175.462 174.900 -0.072 0.000 1.029 309 G CA 0.415 45.465 45.100 -0.082 0.000 0.909 309 G HN 0.968 nan 8.290 nan 0.000 0.543 310 A N 0.681 123.438 122.820 -0.106 0.000 2.567 310 A HA 0.532 4.851 4.320 -0.003 0.000 0.240 310 A C 1.435 178.993 177.584 -0.042 0.000 1.053 310 A CA 1.321 53.313 52.037 -0.076 0.000 0.755 310 A CB -0.592 nan 19.000 nan 0.000 0.978 310 A HN 2.004 nan 8.150 nan 0.000 0.507 311 G N 1.547 110.331 108.800 -0.026 0.000 2.584 311 G HA2 -0.039 3.919 3.960 -0.003 0.000 0.229 311 G HA3 -0.039 3.919 3.960 -0.003 0.000 0.229 311 G C 0.696 175.590 174.900 -0.010 0.000 1.320 311 G CA 0.230 45.321 45.100 -0.016 0.000 0.891 311 G HN 1.491 nan 8.290 nan 0.000 0.573 312 S N -0.078 115.615 115.700 -0.011 0.000 2.632 312 S HA 0.493 4.961 4.470 -0.003 0.000 0.237 312 S C 0.692 175.274 174.600 -0.031 0.000 1.037 312 S CA 1.044 59.235 58.200 -0.015 0.000 1.009 312 S CB 0.613 63.806 63.200 -0.011 0.000 0.974 312 S HN 1.643 nan 8.310 nan 0.000 0.544 313 G N 0.169 108.957 108.800 -0.021 0.000 2.530 313 G HA2 0.569 4.528 3.960 -0.003 0.000 0.316 313 G HA3 0.569 4.528 3.960 -0.003 0.000 0.316 313 G C 0.095 175.001 174.900 0.011 0.000 1.298 313 G CA -0.092 44.996 45.100 -0.020 0.000 0.948 313 G HN 0.751 nan 8.290 nan 0.000 0.486 314 A N 0.676 123.511 122.820 0.025 0.000 2.610 314 A HA 0.051 4.369 4.320 -0.003 0.000 0.299 314 A C 0.384 177.999 177.584 0.051 0.000 1.487 314 A CA 2.020 54.113 52.037 0.093 0.000 0.743 314 A CB -2.159 16.929 19.000 0.147 0.000 1.070 314 A HN 2.262 nan 8.150 nan 0.000 0.439 315 M N -1.994 117.638 119.600 0.054 0.000 2.664 315 M HA 0.887 5.366 4.480 -0.003 0.000 0.279 315 M C -0.725 175.612 176.300 0.062 0.000 1.275 315 M CA -1.012 54.311 55.300 0.039 0.000 0.829 315 M CB 0.977 33.581 32.600 0.007 0.000 1.727 315 M HN 0.173 nan 8.290 nan 0.000 0.459 316 L N 1.804 123.061 121.223 0.057 0.000 2.289 316 L HA 0.647 4.986 4.340 -0.003 0.000 0.285 316 L C 0.458 177.365 176.870 0.061 0.000 1.049 316 L CA -0.809 54.068 54.840 0.062 0.000 0.804 316 L CB 1.529 43.643 42.059 0.092 0.000 1.195 316 L HN 1.020 nan 8.230 nan 0.000 0.428 317 T N -1.157 113.443 114.554 0.076 0.000 2.766 317 T HA 0.098 4.446 4.350 -0.003 0.000 0.295 317 T C 1.232 176.000 174.700 0.114 0.000 1.024 317 T CA -0.561 61.599 62.100 0.100 0.000 1.018 317 T CB 1.149 70.108 68.868 0.150 0.000 1.002 317 T HN 0.549 nan 8.240 nan 0.000 0.532 318 S N 0.078 115.853 115.700 0.125 0.000 2.383 318 S HA -0.101 4.368 4.470 -0.003 0.000 0.229 318 S C 1.478 176.181 174.600 0.172 0.000 1.030 318 S CA 1.242 59.524 58.200 0.136 0.000 1.002 318 S CB -0.860 62.410 63.200 0.116 0.000 0.829 318 S HN 0.768 nan 8.310 nan 0.000 0.467 319 Y N 2.636 122.965 120.300 0.049 0.000 2.114 319 Y HA -0.124 4.424 4.550 -0.003 0.000 0.284 319 Y C 2.426 178.368 175.900 0.071 0.000 1.143 319 Y CA 0.969 59.100 58.100 0.051 0.000 1.135 319 Y CB -1.137 37.346 38.460 0.039 0.000 0.980 319 Y HN 0.176 nan 8.280 nan 0.000 0.499 320 A N 0.339 123.070 122.820 -0.148 0.000 1.883 320 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 320 A C 2.377 179.915 177.584 -0.076 0.000 1.186 320 A CA 3.034 54.927 52.037 -0.240 0.000 0.624 320 A CB -1.735 17.194 19.000 -0.118 0.000 0.822 320 A HN 0.698 nan 8.150 nan 0.000 0.444 321 V N -2.882 117.075 119.914 0.072 0.000 2.626 321 V HA -0.136 3.982 4.120 -0.003 0.000 0.252 321 V C 2.101 178.319 176.094 0.206 0.000 1.067 321 V CA 2.569 64.996 62.300 0.211 0.000 1.081 321 V CB -1.695 30.310 31.823 0.303 0.000 0.686 321 V HN 0.422 nan 8.190 nan 0.000 0.468 322 T N 0.850 115.489 114.554 0.141 0.000 2.777 322 T HA -0.087 4.262 4.350 -0.003 0.000 0.266 322 T C 2.023 176.833 174.700 0.183 0.000 1.040 322 T CA 1.779 63.993 62.100 0.190 0.000 1.141 322 T CB -0.279 68.703 68.868 0.189 0.000 0.868 322 T HN 0.390 nan 8.240 nan 0.000 0.444 323 V N 1.779 121.708 119.914 0.025 0.000 2.287 323 V HA -0.232 3.887 4.120 -0.003 0.000 0.248 323 V C 2.495 178.659 176.094 0.115 0.000 1.053 323 V CA 1.774 64.066 62.300 -0.013 0.000 1.027 323 V CB -0.664 31.023 31.823 -0.228 0.000 0.646 323 V HN 0.493 nan 8.190 nan 0.000 0.447 324 M N -1.168 118.531 119.600 0.166 0.000 2.108 324 M HA -0.212 4.266 4.480 -0.003 0.000 0.261 324 M C 2.138 178.855 176.300 0.695 0.000 1.066 324 M CA 2.190 57.713 55.300 0.371 0.000 1.107 324 M CB -0.562 32.171 32.600 0.222 0.000 1.356 324 M HN 0.432 nan 8.290 nan 0.000 0.406 325 F N 1.252 121.452 119.950 0.417 0.000 2.102 325 F HA -0.152 4.373 4.527 -0.003 0.000 0.298 325 F C 1.946 177.887 175.800 0.236 0.000 1.105 325 F CA 1.495 59.683 58.000 0.314 0.000 1.239 325 F CB -0.311 38.632 39.000 -0.096 0.000 0.991 325 F HN -0.029 nan 8.300 nan 0.000 0.474 326 I N -1.000 119.530 120.570 -0.067 0.000 2.315 326 I HA -0.306 3.862 4.170 -0.003 0.000 0.248 326 I C 2.235 178.189 176.117 -0.272 0.000 1.117 326 I CA 1.363 62.463 61.300 -0.334 0.000 1.404 326 I CB -0.724 37.092 38.000 -0.308 0.000 1.071 326 I HN 0.200 nan 8.210 nan 0.000 0.419 327 Y N 0.981 121.193 120.300 -0.147 0.000 2.165 327 Y HA -0.375 4.174 4.550 -0.002 0.000 0.286 327 Y C 2.594 178.348 175.900 -0.243 0.000 1.155 327 Y CA 1.791 59.831 58.100 -0.100 0.000 1.164 327 Y CB -0.683 37.830 38.460 0.089 0.000 0.978 327 Y HN 0.274 nan 8.280 nan 0.000 0.513 328 Y N 0.226 120.295 120.300 -0.385 0.000 2.128 328 Y HA -0.276 4.272 4.550 -0.003 0.000 0.284 328 Y C 2.002 177.465 175.900 -0.727 0.000 1.154 328 Y CA 2.018 59.566 58.100 -0.921 0.000 1.149 328 Y CB -0.854 37.316 38.460 -0.484 0.000 0.976 328 Y HN 0.165 nan 8.280 nan 0.000 0.505 329 L N -0.406 120.227 121.223 -0.983 0.000 2.042 329 L HA -0.251 4.087 4.340 -0.003 0.000 0.210 329 L C 2.605 179.115 176.870 -0.600 0.000 1.076 329 L CA 1.453 55.760 54.840 -0.889 0.000 0.749 329 L CB -0.733 40.899 42.059 -0.711 0.000 0.893 329 L HN 0.319 nan 8.230 nan 0.000 0.432 330 L N -0.973 119.948 121.223 -0.503 0.000 2.027 330 L HA -0.189 4.150 4.340 -0.003 0.000 0.206 330 L C 2.504 179.149 176.870 -0.375 0.000 1.074 330 L CA 0.935 55.576 54.840 -0.331 0.000 0.745 330 L CB -0.423 41.500 42.059 -0.227 0.000 0.898 330 L HN 0.031 nan 8.230 nan 0.000 0.433 331 V N -0.414 119.163 119.914 -0.562 0.000 2.515 331 V HA -0.215 3.903 4.120 -0.003 0.000 0.250 331 V C 2.357 178.240 176.094 -0.352 0.000 1.058 331 V CA 2.131 64.143 62.300 -0.480 0.000 1.064 331 V CB -0.753 30.703 31.823 -0.612 0.000 0.675 331 V HN 0.666 nan 8.190 nan 0.000 0.461 332 T N -2.695 111.579 114.554 -0.467 0.000 3.169 332 T HA 0.119 4.467 4.350 -0.003 0.000 0.250 332 T C 0.876 175.409 174.700 -0.278 0.000 1.111 332 T CA -0.175 61.714 62.100 -0.352 0.000 1.010 332 T CB -0.244 68.347 68.868 -0.462 0.000 0.984 332 T HN 0.517 nan 8.240 nan 0.000 0.537 333 R N 0.326 120.670 120.500 -0.259 0.000 3.656 333 R HA -0.176 4.162 4.340 -0.003 0.000 0.297 333 R C 0.649 176.855 176.300 -0.156 0.000 1.166 333 R CA 0.916 56.916 56.100 -0.166 0.000 0.799 333 R CB -2.302 27.929 30.300 -0.114 0.000 1.285 333 R HN 0.558 nan 8.270 nan 0.000 0.477 334 Q N -0.303 119.361 119.800 -0.227 0.000 2.356 334 Q HA 0.248 4.586 4.340 -0.003 0.000 0.205 334 Q C 0.361 176.282 176.000 -0.132 0.000 0.901 334 Q CA 0.424 56.111 55.803 -0.193 0.000 0.938 334 Q CB 1.295 29.862 28.738 -0.285 0.000 1.081 334 Q HN 0.173 nan 8.270 nan 0.000 0.517 335 V N 0.532 120.382 119.914 -0.106 0.000 2.971 335 V HA 0.345 4.463 4.120 -0.003 0.000 0.309 335 V C -1.460 174.691 176.094 0.096 0.000 1.130 335 V CA -0.880 61.427 62.300 0.012 0.000 0.964 335 V CB 2.142 33.989 31.823 0.041 0.000 1.029 335 V HN 0.088 nan 8.190 nan 0.000 0.427 336 L N 4.205 125.527 121.223 0.164 0.000 2.349 336 L HA 0.306 4.644 4.340 -0.003 0.000 0.275 336 L C -0.387 176.698 176.870 0.358 0.000 1.115 336 L CA -0.162 54.804 54.840 0.210 0.000 0.820 336 L CB 0.999 43.152 42.059 0.156 0.000 1.135 336 L HN 0.829 nan 8.230 nan 0.000 0.445 337 W N 4.958 126.354 121.300 0.161 0.000 2.251 337 W HA 0.320 4.979 4.660 -0.003 0.000 0.327 337 W C -0.457 176.155 176.519 0.156 0.000 1.361 337 W CA -0.023 57.453 57.345 0.217 0.000 1.234 337 W CB 0.697 30.229 29.460 0.121 0.000 1.212 337 W HN 0.175 nan 8.180 nan 0.000 0.557 338 V N 8.035 127.648 119.914 -0.502 0.000 2.459 338 V HA 0.239 4.357 4.120 -0.003 0.000 0.295 338 V C -0.458 174.820 176.094 -1.360 0.000 1.029 338 V CA -0.871 60.953 62.300 -0.793 0.000 0.874 338 V CB 1.356 32.758 31.823 -0.701 0.000 0.985 338 V HN 0.529 nan 8.190 nan 0.000 0.438 339 D N 7.612 127.204 120.400 -1.347 0.000 2.412 339 D HA 0.208 4.846 4.640 -0.003 0.000 0.257 339 D C -1.673 174.449 176.300 -0.297 0.000 1.217 339 D CA -1.561 51.874 54.000 -0.942 0.000 0.897 339 D CB 1.938 42.540 40.800 -0.330 0.000 1.132 339 D HN 0.415 nan 8.370 nan 0.000 0.493 340 P HA -0.084 nan 4.420 nan 0.000 0.219 340 P C 1.152 178.651 177.300 0.331 0.000 1.146 340 P CA 0.781 63.930 63.100 0.082 0.000 0.808 340 P CB -0.034 31.600 31.700 -0.109 0.000 0.779 341 W N 0.916 122.289 121.300 0.122 0.000 2.519 341 W HA -0.118 4.540 4.660 -0.003 0.000 0.266 341 W C 2.129 178.695 176.519 0.077 0.000 1.253 341 W CA 1.595 59.035 57.345 0.159 0.000 1.274 341 W CB -0.519 29.014 29.460 0.121 0.000 1.114 341 W HN -0.028 nan 8.180 nan 0.000 0.596 342 S N 0.162 115.912 115.700 0.084 0.000 2.447 342 S HA -0.101 4.367 4.470 -0.003 0.000 0.233 342 S C 0.812 175.282 174.600 -0.217 0.000 1.006 342 S CA 0.251 58.380 58.200 -0.119 0.000 0.957 342 S CB -0.699 62.469 63.200 -0.052 0.000 0.773 342 S HN 0.049 nan 8.310 nan 0.000 0.507 343 L N 3.455 124.594 121.223 -0.140 0.000 2.485 343 L HA 0.296 4.634 4.340 -0.003 0.000 0.275 343 L C -1.907 174.850 176.870 -0.189 0.000 1.207 343 L CA -1.404 53.358 54.840 -0.131 0.000 0.855 343 L CB -0.268 41.771 42.059 -0.034 0.000 1.114 343 L HN 0.145 nan 8.230 nan 0.000 0.485 344 P HA -0.048 nan 4.420 nan 0.000 0.269 344 P C -0.382 176.879 177.300 -0.064 0.000 1.215 344 P CA -0.208 62.823 63.100 -0.116 0.000 0.780 344 P CB 0.261 31.921 31.700 -0.068 0.000 0.898 345 H N 3.383 122.396 119.070 -0.095 0.000 3.134 345 H HA -0.068 4.486 4.556 -0.003 0.000 0.326 345 H C -1.351 173.884 175.328 -0.154 0.000 1.017 345 H CA -0.474 55.522 56.048 -0.086 0.000 1.359 345 H CB 0.032 29.816 29.762 0.037 0.000 1.300 345 H HN 0.208 nan 8.280 nan 0.000 0.596 346 P HA -0.174 nan 4.420 nan 0.000 0.217 346 P C 0.947 178.090 177.300 -0.262 0.000 1.148 346 P CA 2.420 65.325 63.100 -0.324 0.000 0.834 346 P CB -0.047 31.311 31.700 -0.569 0.000 0.783 347 A N -1.549 121.289 122.820 0.029 0.000 2.119 347 A HA -0.156 4.163 4.320 -0.003 0.000 0.217 347 A C 1.576 179.007 177.584 -0.255 0.000 1.153 347 A CA 1.125 53.067 52.037 -0.157 0.000 0.692 347 A CB -1.143 17.641 19.000 -0.359 0.000 0.799 347 A HN 0.287 nan 8.150 nan 0.000 0.458 348 H N -1.166 117.890 119.070 -0.023 0.000 2.549 348 H HA 0.362 4.916 4.556 -0.003 0.000 0.279 348 H C -0.067 175.210 175.328 -0.084 0.000 1.018 348 H CA -0.059 55.952 56.048 -0.061 0.000 1.175 348 H CB 0.121 29.830 29.762 -0.089 0.000 1.485 348 H HN 0.322 nan 8.280 nan 0.000 0.543 349 L N 1.534 122.755 121.223 -0.004 0.000 2.375 349 L HA 0.328 4.666 4.340 -0.003 0.000 0.268 349 L C -1.992 174.825 176.870 -0.088 0.000 1.058 349 L CA -2.024 52.721 54.840 -0.158 0.000 0.803 349 L CB 1.022 42.935 42.059 -0.243 0.000 1.212 349 L HN -0.102 nan 8.230 nan 0.000 0.451 350 P HA 0.134 nan 4.420 nan 0.000 0.268 350 P C -0.067 177.223 177.300 -0.017 0.000 1.205 350 P CA -0.166 62.855 63.100 -0.132 0.000 0.771 350 P CB 0.592 32.205 31.700 -0.146 0.000 0.858 351 R N 1.393 121.792 120.500 -0.169 0.000 2.119 351 R HA 0.001 4.340 4.340 -0.003 0.000 0.222 351 R C 0.006 176.021 176.300 -0.475 0.000 1.088 351 R CA 1.211 57.002 56.100 -0.515 0.000 0.984 351 R CB -0.067 29.815 30.300 -0.697 0.000 0.884 351 R HN 0.560 nan 8.270 nan 0.000 0.447 352 Y N 0.569 120.840 120.300 -0.049 0.000 2.391 352 Y HA 0.343 4.892 4.550 -0.002 0.000 0.341 352 Y C -2.071 173.908 175.900 0.132 0.000 0.965 352 Y CA -2.944 55.159 58.100 0.004 0.000 1.067 352 Y CB 1.662 40.093 38.460 -0.047 0.000 1.199 352 Y HN -0.039 nan 8.280 nan 0.000 0.450 353 P HA 0.147 nan 4.420 nan 0.000 0.281 353 P C -0.953 176.604 177.300 0.428 0.000 1.249 353 P CA -0.406 62.918 63.100 0.372 0.000 0.810 353 P CB 1.245 33.124 31.700 0.298 0.000 1.008 354 D N 0.921 121.497 120.400 0.294 0.000 2.302 354 D HA 0.148 4.786 4.640 -0.003 0.000 0.248 354 D C 0.009 176.352 176.300 0.071 0.000 1.094 354 D CA -0.060 54.064 54.000 0.208 0.000 0.897 354 D CB 0.322 41.180 40.800 0.096 0.000 1.200 354 D HN 0.240 nan 8.370 nan 0.000 0.429 355 F N 1.519 121.264 119.950 -0.342 0.000 2.572 355 F HA 0.045 4.570 4.527 -0.003 0.000 0.370 355 F C 0.562 176.133 175.800 -0.382 0.000 1.103 355 F CA 0.182 57.665 58.000 -0.862 0.000 1.286 355 F CB 0.609 39.149 39.000 -0.767 0.000 1.105 355 F HN 0.008 nan 8.300 nan 0.000 0.583 356 S N 7.903 123.030 115.700 -0.955 0.000 2.667 356 S HA 0.477 4.946 4.470 -0.003 0.000 0.304 356 S C -2.690 171.343 174.600 -0.944 0.000 1.135 356 S CA -1.747 56.096 58.200 -0.595 0.000 1.125 356 S CB 0.314 63.430 63.200 -0.139 0.000 0.996 356 S HN 0.379 nan 8.310 nan 0.000 0.474 357 P HA -0.019 nan 4.420 nan 0.000 0.263 357 P C -0.601 176.191 177.300 -0.846 0.000 1.175 357 P CA -0.253 62.309 63.100 -0.896 0.000 0.761 357 P CB 0.291 31.508 31.700 -0.805 0.000 0.794 358 L N 6.044 126.918 121.223 -0.582 0.000 2.387 358 L HA 0.227 4.566 4.340 -0.003 0.000 0.267 358 L C -0.720 176.005 176.870 -0.243 0.000 1.197 358 L CA -0.444 54.157 54.840 -0.399 0.000 1.070 358 L CB -1.681 40.208 42.059 -0.283 0.000 1.349 358 L HN 0.188 nan 8.230 nan 0.000 0.422 359 Y N 1.630 121.894 120.300 -0.060 0.000 2.457 359 Y HA 0.098 4.646 4.550 -0.003 0.000 0.341 359 Y C 1.129 177.110 175.900 0.134 0.000 1.240 359 Y CA -0.210 57.904 58.100 0.022 0.000 1.437 359 Y CB 0.156 38.617 38.460 0.002 0.000 1.328 359 Y HN 0.506 nan 8.280 nan 0.000 0.588 360 D N 0.964 121.545 120.400 0.301 0.000 2.361 360 D HA 0.215 4.853 4.640 -0.003 0.000 0.239 360 D C -0.007 176.395 176.300 0.171 0.000 1.200 360 D CA 0.158 54.279 54.000 0.203 0.000 0.915 360 D CB 0.763 41.625 40.800 0.103 0.000 1.170 360 D HN 0.659 nan 8.370 nan 0.000 0.444 361 C N -0.974 118.381 119.300 0.092 0.000 3.161 361 C HA 0.557 5.016 4.460 -0.003 0.000 0.330 361 C C -0.077 174.928 174.990 0.026 0.000 1.396 361 C CA -1.016 58.046 59.018 0.073 0.000 1.536 361 C CB 1.050 28.857 27.740 0.111 0.000 1.978 361 C HN 0.566 nan 8.230 nan 0.000 0.454 362 D N 1.802 122.221 120.400 0.031 0.000 2.417 362 D HA 0.317 4.956 4.640 -0.003 0.000 0.250 362 D C -1.084 175.232 176.300 0.027 0.000 1.166 362 D CA -1.054 52.962 54.000 0.027 0.000 0.881 362 D CB 1.050 41.869 40.800 0.033 0.000 1.164 362 D HN 0.424 nan 8.370 nan 0.000 0.467 363 P HA -0.123 nan 4.420 nan 0.000 0.217 363 P C 1.114 178.464 177.300 0.084 0.000 1.151 363 P CA 0.988 64.110 63.100 0.036 0.000 0.828 363 P CB 0.114 31.831 31.700 0.029 0.000 0.788 364 T N 0.626 115.234 114.554 0.091 0.000 2.708 364 T HA -0.148 4.200 4.350 -0.003 0.000 0.266 364 T C 1.748 176.510 174.700 0.104 0.000 1.037 364 T CA 1.475 63.652 62.100 0.128 0.000 1.146 364 T CB -0.622 68.314 68.868 0.113 0.000 0.865 364 T HN 0.336 nan 8.240 nan 0.000 0.435 365 E N 0.500 120.743 120.200 0.071 0.000 2.077 365 E HA -0.102 4.246 4.350 -0.003 0.000 0.193 365 E C 2.147 178.785 176.600 0.065 0.000 0.989 365 E CA 0.755 57.190 56.400 0.057 0.000 0.800 365 E CB -0.236 29.493 29.700 0.049 0.000 0.746 365 E HN 0.210 nan 8.360 nan 0.000 0.452 366 L N 0.803 122.066 121.223 0.067 0.000 2.005 366 L HA -0.034 4.305 4.340 -0.003 0.000 0.207 366 L C 2.220 179.139 176.870 0.081 0.000 1.072 366 L CA 2.312 57.191 54.840 0.065 0.000 0.744 366 L CB -1.080 41.000 42.059 0.035 0.000 0.895 366 L HN 0.085 nan 8.230 nan 0.000 0.433 367 G N -0.663 108.217 108.800 0.134 0.000 2.446 367 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.217 367 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.217 367 G C 1.767 176.702 174.900 0.058 0.000 1.168 367 G CA 0.836 46.063 45.100 0.212 0.000 0.771 367 G HN 0.409 nan 8.290 nan 0.000 0.551 368 R N -0.779 119.687 120.500 -0.056 0.000 2.092 368 R HA 0.056 4.394 4.340 -0.003 0.000 0.231 368 R C 2.452 178.728 176.300 -0.041 0.000 1.119 368 R CA 0.822 56.777 56.100 -0.242 0.000 0.970 368 R CB -0.399 29.805 30.300 -0.159 0.000 0.864 368 R HN 0.351 nan 8.270 nan 0.000 0.440 369 L N 0.661 121.914 121.223 0.050 0.000 2.072 369 L HA -0.090 4.248 4.340 -0.003 0.000 0.205 369 L C 2.027 178.967 176.870 0.117 0.000 1.079 369 L CA 1.290 56.229 54.840 0.165 0.000 0.752 369 L CB -0.403 41.777 42.059 0.201 0.000 0.906 369 L HN 0.083 nan 8.230 nan 0.000 0.436 370 L N -0.951 120.260 121.223 -0.020 0.000 2.027 370 L HA -0.226 4.113 4.340 -0.003 0.000 0.206 370 L C 2.573 179.241 176.870 -0.337 0.000 1.074 370 L CA 2.156 56.848 54.840 -0.247 0.000 0.745 370 L CB -0.888 41.037 42.059 -0.223 0.000 0.898 370 L HN 0.511 nan 8.230 nan 0.000 0.433 371 H N -0.798 118.166 119.070 -0.177 0.000 2.352 371 H HA -0.099 4.455 4.556 -0.003 0.000 0.299 371 H C 2.051 177.345 175.328 -0.057 0.000 1.097 371 H CA 1.940 57.963 56.048 -0.042 0.000 1.311 371 H CB -0.612 29.105 29.762 -0.076 0.000 1.377 371 H HN 0.400 nan 8.280 nan 0.000 0.504 372 G N -0.567 108.166 108.800 -0.113 0.000 2.442 372 G HA2 -0.315 3.644 3.960 -0.003 0.000 0.219 372 G HA3 -0.315 3.644 3.960 -0.003 0.000 0.219 372 G C 1.710 176.327 174.900 -0.471 0.000 1.141 372 G CA 0.738 45.771 45.100 -0.111 0.000 0.763 372 G HN 0.532 nan 8.290 nan 0.000 0.554 373 F N 1.122 120.539 119.950 -0.888 0.000 2.069 373 F HA -0.019 4.506 4.527 -0.003 0.000 0.298 373 F C 2.263 177.860 175.800 -0.338 0.000 1.113 373 F CA 1.307 58.695 58.000 -1.021 0.000 1.214 373 F CB -0.293 38.340 39.000 -0.613 0.000 0.978 373 F HN 0.103 nan 8.300 nan 0.000 0.474 374 F N 0.642 120.450 119.950 -0.237 0.000 2.102 374 F HA -0.219 4.306 4.527 -0.003 0.000 0.298 374 F C 2.460 178.123 175.800 -0.227 0.000 1.105 374 F CA 0.851 58.725 58.000 -0.211 0.000 1.239 374 F CB -1.312 37.566 39.000 -0.202 0.000 0.991 374 F HN -0.015 nan 8.300 nan 0.000 0.474 375 I N -0.701 119.794 120.570 -0.124 0.000 2.208 375 I HA -0.328 3.840 4.170 -0.003 0.000 0.245 375 I C 2.479 178.543 176.117 -0.088 0.000 1.097 375 I CA 1.463 62.695 61.300 -0.113 0.000 1.363 375 I CB -1.380 36.560 38.000 -0.099 0.000 1.051 375 I HN 0.110 nan 8.210 nan 0.000 0.413 376 F N 1.415 121.216 119.950 -0.248 0.000 2.065 376 F HA -0.304 4.221 4.527 -0.003 0.000 0.298 376 F C 2.479 178.001 175.800 -0.463 0.000 1.112 376 F CA 1.894 59.731 58.000 -0.271 0.000 1.212 376 F CB -0.661 38.077 39.000 -0.436 0.000 0.975 376 F HN 0.008 nan 8.300 nan 0.000 0.476 377 Y N -0.200 119.882 120.300 -0.362 0.000 2.395 377 Y HA 0.090 4.639 4.550 -0.002 0.000 0.293 377 Y C 2.443 178.090 175.900 -0.423 0.000 1.123 377 Y CA 0.777 58.502 58.100 -0.623 0.000 1.227 377 Y CB -1.129 36.535 38.460 -1.327 0.000 1.012 377 Y HN 0.156 nan 8.280 nan 0.000 0.552 378 A N -0.769 121.899 122.820 -0.253 0.000 1.930 378 A HA -0.140 4.178 4.320 -0.003 0.000 0.217 378 A C 1.487 178.749 177.584 -0.535 0.000 1.175 378 A CA 1.969 53.773 52.037 -0.389 0.000 0.627 378 A CB -0.339 18.305 19.000 -0.592 0.000 0.815 378 A HN 0.479 nan 8.150 nan 0.000 0.443 379 H N -3.572 115.322 119.070 -0.293 0.000 3.436 379 H HA 0.170 4.725 4.556 -0.003 0.000 0.244 379 H C 0.411 175.419 175.328 -0.532 0.000 1.009 379 H CA 0.452 56.234 56.048 -0.444 0.000 1.129 379 H CB 0.353 29.717 29.762 -0.662 0.000 1.473 379 H HN 0.565 nan 8.280 nan 0.000 0.510 380 H N -0.871 118.056 119.070 -0.238 0.000 2.674 380 H HA 0.150 4.705 4.556 -0.003 0.000 0.274 380 H C -0.677 174.229 175.328 -0.704 0.000 1.121 380 H CA -0.248 55.566 56.048 -0.390 0.000 1.132 380 H CB 0.598 30.169 29.762 -0.317 0.000 1.606 380 H HN 0.063 nan 8.280 nan 0.000 0.558 381 F N 2.134 121.624 119.950 -0.766 0.000 2.449 381 F HA 0.263 4.789 4.527 -0.003 0.000 0.342 381 F C -0.245 175.245 175.800 -0.518 0.000 1.127 381 F CA -1.169 56.372 58.000 -0.765 0.000 0.975 381 F CB 1.273 39.703 39.000 -0.950 0.000 1.146 381 F HN -0.188 nan 8.300 nan 0.000 0.444 382 D N 5.577 125.432 120.400 -0.907 0.000 2.453 382 D HA 0.039 4.678 4.640 -0.003 0.000 0.223 382 D C 0.669 176.646 176.300 -0.539 0.000 1.183 382 D CA 0.206 53.908 54.000 -0.497 0.000 0.933 382 D CB 0.083 40.728 40.800 -0.258 0.000 1.038 382 D HN 0.574 nan 8.370 nan 0.000 0.513 383 Y N 1.700 121.962 120.300 -0.064 0.000 2.256 383 Y HA -0.155 4.393 4.550 -0.003 0.000 0.288 383 Y C 2.148 178.115 175.900 0.112 0.000 1.155 383 Y CA 1.041 59.257 58.100 0.194 0.000 1.203 383 Y CB 0.009 38.709 38.460 0.400 0.000 0.980 383 Y HN 0.445 nan 8.280 nan 0.000 0.530 384 E N -0.335 119.987 120.200 0.203 0.000 2.204 384 E HA -0.167 4.182 4.350 -0.003 0.000 0.194 384 E C 1.851 178.510 176.600 0.099 0.000 0.989 384 E CA 1.108 57.591 56.400 0.138 0.000 0.824 384 E CB -0.040 29.726 29.700 0.109 0.000 0.756 384 E HN 0.523 nan 8.360 nan 0.000 0.477 385 R N -0.351 120.183 120.500 0.058 0.000 2.412 385 R HA 0.187 4.525 4.340 -0.003 0.000 0.212 385 R C 0.643 177.020 176.300 0.128 0.000 0.878 385 R CA -0.099 56.065 56.100 0.107 0.000 1.022 385 R CB 0.710 31.083 30.300 0.122 0.000 1.265 385 R HN -0.032 nan 8.270 nan 0.000 0.620 386 E N 1.084 121.211 120.200 -0.122 0.000 2.283 386 E HA 0.365 4.714 4.350 -0.003 0.000 0.267 386 E C -1.195 175.347 176.600 -0.097 0.000 1.045 386 E CA -0.513 55.656 56.400 -0.385 0.000 0.884 386 E CB 1.645 30.766 29.700 -0.966 0.000 1.106 386 E HN -0.222 nan 8.360 nan 0.000 0.408 387 V N 3.558 123.438 119.914 -0.056 0.000 2.525 387 V HA 0.166 4.285 4.120 -0.003 0.000 0.299 387 V C -0.450 175.570 176.094 -0.124 0.000 1.034 387 V CA -0.922 61.430 62.300 0.086 0.000 0.863 387 V CB 1.795 33.587 31.823 -0.051 0.000 0.999 387 V HN 0.509 nan 8.190 nan 0.000 0.423 388 V N 4.291 124.109 119.914 -0.161 0.000 2.485 388 V HA 0.402 4.521 4.120 -0.003 0.000 0.287 388 V C 0.507 176.269 176.094 -0.553 0.000 1.022 388 V CA 0.760 62.583 62.300 -0.795 0.000 1.067 388 V CB 0.990 32.543 31.823 -0.450 0.000 0.967 388 V HN 0.940 nan 8.190 nan 0.000 0.479 389 S N 4.677 120.022 115.700 -0.592 0.000 2.543 389 S HA 0.497 4.966 4.470 -0.003 0.000 0.273 389 S C -0.057 174.616 174.600 0.121 0.000 1.152 389 S CA -0.748 57.368 58.200 -0.139 0.000 0.910 389 S CB 1.405 64.530 63.200 -0.125 0.000 1.105 389 S HN 0.531 nan 8.310 nan 0.000 0.465 390 L N 4.160 125.457 121.223 0.122 0.000 2.611 390 L HA 0.288 4.627 4.340 -0.003 0.000 0.229 390 L C 1.625 178.735 176.870 0.400 0.000 1.137 390 L CA -0.009 54.979 54.840 0.247 0.000 0.901 390 L CB -0.347 41.810 42.059 0.163 0.000 1.098 390 L HN 0.631 nan 8.230 nan 0.000 0.456 391 N N 0.641 119.498 118.700 0.262 0.000 2.422 391 N HA 0.076 4.814 4.740 -0.003 0.000 0.181 391 N C 0.408 176.132 175.510 0.357 0.000 1.080 391 N CA 0.358 53.582 53.050 0.291 0.000 0.893 391 N CB 0.649 39.192 38.487 0.093 0.000 0.973 391 N HN 0.350 nan 8.380 nan 0.000 0.456 392 R N 0.224 120.805 120.500 0.135 0.000 2.795 392 R HA 0.220 4.559 4.340 -0.003 0.000 0.275 392 R C -0.639 175.162 176.300 -0.832 0.000 0.981 392 R CA -0.667 55.240 56.100 -0.321 0.000 0.917 392 R CB 1.117 31.302 30.300 -0.192 0.000 1.202 392 R HN -0.164 nan 8.270 nan 0.000 0.469 393 N N 2.608 120.515 118.700 -1.322 0.000 3.243 393 N HA 0.054 4.792 4.740 -0.003 0.000 0.310 393 N C -1.201 174.033 175.510 -0.460 0.000 1.313 393 N CA -0.074 52.309 53.050 -1.113 0.000 1.204 393 N CB -0.250 37.620 38.487 -1.029 0.000 1.483 393 N HN 0.559 nan 8.380 nan 0.000 0.553 394 R N -1.572 118.742 120.500 -0.310 0.000 2.993 394 R HA 0.272 4.611 4.340 -0.003 0.000 0.288 394 R C -1.141 175.107 176.300 -0.087 0.000 0.982 394 R CA -0.947 55.055 56.100 -0.163 0.000 0.832 394 R CB 0.609 30.838 30.300 -0.118 0.000 1.340 394 R HN -0.075 nan 8.270 nan 0.000 0.516 395 R N 0.948 121.416 120.500 -0.053 0.000 2.640 395 R HA 0.237 4.576 4.340 -0.003 0.000 0.270 395 R C -0.429 175.791 176.300 -0.133 0.000 1.024 395 R CA 0.394 56.481 56.100 -0.021 0.000 1.085 395 R CB 0.697 30.939 30.300 -0.097 0.000 0.963 395 R HN 0.488 nan 8.270 nan 0.000 0.426 396 S N 0.973 116.569 115.700 -0.172 0.000 2.681 396 S HA 0.552 5.020 4.470 -0.003 0.000 0.299 396 S C -1.189 173.021 174.600 -0.649 0.000 1.113 396 S CA -0.611 57.428 58.200 -0.269 0.000 1.013 396 S CB 0.842 63.960 63.200 -0.136 0.000 1.076 396 S HN 0.353 nan 8.310 nan 0.000 0.534 397 Y N -0.169 120.101 120.300 -0.050 0.000 2.581 397 Y HA 0.425 4.973 4.550 -0.003 0.000 0.345 397 Y C 1.333 177.186 175.900 -0.078 0.000 1.036 397 Y CA -1.067 56.998 58.100 -0.057 0.000 1.042 397 Y CB 1.089 39.511 38.460 -0.063 0.000 1.289 397 Y HN 0.511 nan 8.280 nan 0.000 0.471 398 R N -0.071 120.501 120.500 0.119 0.000 2.139 398 R HA -0.164 4.174 4.340 -0.003 0.000 0.243 398 R C 1.918 178.200 176.300 -0.030 0.000 1.145 398 R CA 1.833 57.968 56.100 0.059 0.000 0.976 398 R CB -0.258 30.109 30.300 0.111 0.000 0.866 398 R HN 0.755 nan 8.270 nan 0.000 0.449 399 S N 0.659 116.360 115.700 0.001 0.000 2.447 399 S HA -0.117 4.351 4.470 -0.003 0.000 0.233 399 S C 1.290 175.851 174.600 -0.066 0.000 1.006 399 S CA 1.113 59.287 58.200 -0.043 0.000 0.957 399 S CB -0.045 63.133 63.200 -0.037 0.000 0.773 399 S HN 0.193 nan 8.310 nan 0.000 0.507 400 D N 2.276 122.640 120.400 -0.060 0.000 2.144 400 D HA -0.009 4.629 4.640 -0.003 0.000 0.200 400 D C 1.677 177.875 176.300 -0.170 0.000 0.978 400 D CA 1.515 55.458 54.000 -0.095 0.000 0.833 400 D CB -0.106 40.642 40.800 -0.087 0.000 0.961 400 D HN 0.773 nan 8.370 nan 0.000 0.470 401 I N -5.088 115.315 120.570 -0.278 0.000 4.102 401 I HA 0.408 4.576 4.170 -0.003 0.000 0.325 401 I C 0.724 176.638 176.117 -0.338 0.000 1.471 401 I CA -0.074 60.988 61.300 -0.397 0.000 1.133 401 I CB 0.692 38.246 38.000 -0.743 0.000 1.184 401 I HN -0.070 nan 8.210 nan 0.000 0.451 402 G N 1.432 110.104 108.800 -0.213 0.000 2.256 402 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.272 402 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.272 402 G C -0.399 174.376 174.900 -0.207 0.000 1.076 402 G CA 0.062 45.070 45.100 -0.154 0.000 0.882 402 G HN 0.535 nan 8.290 nan 0.000 0.497 403 W N 0.523 121.543 121.300 -0.467 0.000 2.937 403 W HA 0.363 5.022 4.660 -0.002 0.000 0.435 403 W C 0.495 176.640 176.519 -0.625 0.000 0.912 403 W CA -1.668 55.264 57.345 -0.689 0.000 2.209 403 W CB -0.755 28.635 29.460 -0.115 0.000 1.144 403 W HN 0.333 nan 8.180 nan 0.000 0.762 404 N N 0.879 119.317 118.700 -0.437 0.000 3.083 404 N HA 0.193 4.931 4.740 -0.003 0.000 0.260 404 N C -0.727 174.600 175.510 -0.304 0.000 1.163 404 N CA -0.176 52.727 53.050 -0.245 0.000 1.060 404 N CB 0.036 38.447 38.487 -0.126 0.000 1.345 404 N HN -0.273 nan 8.380 nan 0.000 0.515 405 F N 0.991 120.917 119.950 -0.040 0.000 2.403 405 F HA 0.449 4.975 4.527 -0.001 0.000 0.326 405 F C -1.634 174.151 175.800 -0.024 0.000 1.081 405 F CA -2.611 55.345 58.000 -0.072 0.000 1.041 405 F CB 0.285 39.177 39.000 -0.181 0.000 1.234 405 F HN 0.178 nan 8.300 nan 0.000 0.503 406 P HA 0.095 nan 4.420 nan 0.000 0.267 406 P C -0.883 176.482 177.300 0.109 0.000 1.205 406 P CA 0.180 63.348 63.100 0.114 0.000 0.765 406 P CB 0.311 32.061 31.700 0.083 0.000 0.828 407 Q N 1.738 121.592 119.800 0.090 0.000 2.480 407 Q HA -0.290 4.049 4.340 -0.003 0.000 0.265 407 Q C -0.033 176.032 176.000 0.108 0.000 1.072 407 Q CA 0.466 56.319 55.803 0.083 0.000 1.018 407 Q CB -2.227 26.548 28.738 0.062 0.000 1.433 407 Q HN 0.450 nan 8.270 nan 0.000 0.513 408 N N -0.595 118.195 118.700 0.150 0.000 2.710 408 N HA -0.166 4.572 4.740 -0.003 0.000 0.249 408 N C -1.100 174.548 175.510 0.230 0.000 1.059 408 N CA 1.574 54.749 53.050 0.210 0.000 0.720 408 N CB -0.200 38.375 38.487 0.147 0.000 0.983 408 N HN 0.323 nan 8.380 nan 0.000 0.544 409 K N 0.448 120.939 120.400 0.152 0.000 2.371 409 K HA 0.413 4.731 4.320 -0.003 0.000 0.251 409 K C 0.076 176.578 176.600 -0.164 0.000 0.934 409 K CA -0.501 55.829 56.287 0.072 0.000 0.798 409 K CB 2.397 34.914 32.500 0.029 0.000 1.204 409 K HN 0.073 nan 8.250 nan 0.000 0.427 410 K N 1.202 121.484 120.400 -0.197 0.000 2.572 410 K HA 0.383 4.701 4.320 -0.003 0.000 0.244 410 K C 0.364 176.835 176.600 -0.215 0.000 0.965 410 K CA 0.047 56.081 56.287 -0.421 0.000 0.943 410 K CB 0.803 32.781 32.500 -0.869 0.000 1.154 410 K HN 0.768 nan 8.250 nan 0.000 0.447 411 G N 1.967 110.644 108.800 -0.205 0.000 2.622 411 G HA2 -0.447 3.511 3.960 -0.003 0.000 0.307 411 G HA3 -0.447 3.511 3.960 -0.003 0.000 0.307 411 G C 0.798 175.571 174.900 -0.211 0.000 1.226 411 G CA 0.824 45.793 45.100 -0.218 0.000 0.997 411 G HN 0.689 nan 8.290 nan 0.000 0.551 412 T N -1.557 112.794 114.554 -0.339 0.000 3.113 412 T HA 0.453 4.801 4.350 -0.003 0.000 0.256 412 T C 0.745 175.372 174.700 -0.122 0.000 1.131 412 T CA 0.938 62.894 62.100 -0.241 0.000 1.074 412 T CB -0.068 68.645 68.868 -0.258 0.000 0.944 412 T HN 0.423 nan 8.240 nan 0.000 0.516 413 F N 2.450 122.338 119.950 -0.103 0.000 2.384 413 F HA 0.630 5.157 4.527 -0.001 0.000 0.338 413 F C 0.765 176.454 175.800 -0.185 0.000 1.103 413 F CA -1.932 55.943 58.000 -0.209 0.000 1.157 413 F CB 1.114 39.952 39.000 -0.270 0.000 1.167 413 F HN -0.040 nan 8.300 nan 0.000 0.529 414 S N 2.124 117.758 115.700 -0.110 0.000 2.565 414 S HA 0.473 4.941 4.470 -0.003 0.000 0.290 414 S C -0.813 173.517 174.600 -0.451 0.000 1.150 414 S CA -0.402 57.732 58.200 -0.109 0.000 1.058 414 S CB 0.805 63.988 63.200 -0.029 0.000 1.032 414 S HN 0.505 nan 8.310 nan 0.000 0.510 415 Y N 0.922 121.174 120.300 -0.080 0.000 2.629 415 Y HA 0.254 4.802 4.550 -0.004 0.000 0.282 415 Y C 0.983 176.856 175.900 -0.045 0.000 0.994 415 Y CA -0.569 57.491 58.100 -0.067 0.000 1.126 415 Y CB -0.517 37.959 38.460 0.027 0.000 1.187 415 Y HN 0.615 nan 8.280 nan 0.000 0.600 416 N N 0.528 119.164 118.700 -0.107 0.000 2.106 416 N HA -0.123 4.615 4.740 -0.003 0.000 0.188 416 N C -0.276 174.947 175.510 -0.478 0.000 1.029 416 N CA 0.857 53.636 53.050 -0.452 0.000 0.848 416 N CB 0.159 38.182 38.487 -0.774 0.000 1.007 416 N HN 0.070 nan 8.380 nan 0.000 0.423 417 F N 1.568 121.286 119.950 -0.386 0.000 2.402 417 F HA 0.421 4.946 4.527 -0.003 0.000 0.355 417 F C -1.043 174.805 175.800 0.081 0.000 1.123 417 F CA -2.150 55.873 58.000 0.038 0.000 1.021 417 F CB 0.344 39.483 39.000 0.231 0.000 1.160 417 F HN -0.056 nan 8.300 nan 0.000 0.451 418 C N 7.736 127.262 119.300 0.378 0.000 2.273 418 C HA 0.651 5.110 4.460 -0.003 0.000 0.328 418 C C 0.143 175.168 174.990 0.058 0.000 1.275 418 C CA -0.800 58.384 59.018 0.277 0.000 1.704 418 C CB -0.554 27.552 27.740 0.611 0.000 2.326 418 C HN 0.604 nan 8.230 nan 0.000 0.517 419 I N 2.799 123.344 120.570 -0.042 0.000 2.476 419 I HA 0.264 4.432 4.170 -0.003 0.000 0.281 419 I C 0.046 176.204 176.117 0.067 0.000 1.040 419 I CA -0.131 61.075 61.300 -0.157 0.000 1.094 419 I CB 1.084 38.846 38.000 -0.398 0.000 1.219 419 I HN 0.651 nan 8.210 nan 0.000 0.450 420 E N 6.291 126.517 120.200 0.044 0.000 2.257 420 E HA 0.014 4.362 4.350 -0.003 0.000 0.278 420 E C -0.429 176.176 176.600 0.009 0.000 1.049 420 E CA -0.382 56.050 56.400 0.054 0.000 0.876 420 E CB 0.848 30.434 29.700 -0.189 0.000 1.035 420 E HN 0.505 nan 8.360 nan 0.000 0.419 421 D N 5.758 126.200 120.400 0.071 0.000 2.425 421 D HA -0.001 4.637 4.640 -0.003 0.000 0.247 421 D C -1.449 174.847 176.300 -0.006 0.000 1.147 421 D CA -1.528 52.504 54.000 0.053 0.000 0.879 421 D CB 1.326 42.182 40.800 0.094 0.000 1.179 421 D HN 0.384 nan 8.370 nan 0.000 0.456 422 P HA -0.126 nan 4.420 nan 0.000 0.222 422 P C 0.277 177.299 177.300 -0.463 0.000 1.147 422 P CA 1.175 64.091 63.100 -0.305 0.000 0.790 422 P CB 0.196 31.615 31.700 -0.467 0.000 0.780 423 Y N -1.000 119.365 120.300 0.110 0.000 2.723 423 Y HA 0.272 4.821 4.550 -0.003 0.000 0.272 423 Y C 1.193 177.057 175.900 -0.060 0.000 1.142 423 Y CA -0.548 57.609 58.100 0.096 0.000 1.217 423 Y CB -0.443 38.151 38.460 0.223 0.000 1.391 423 Y HN -0.175 nan 8.280 nan 0.000 0.479 424 E N 2.309 122.440 120.200 -0.115 0.000 2.324 424 E HA -0.001 4.348 4.350 -0.003 0.000 0.271 424 E C -0.582 175.950 176.600 -0.112 0.000 1.028 424 E CA 0.412 56.564 56.400 -0.414 0.000 0.890 424 E CB 0.218 29.631 29.700 -0.477 0.000 1.004 424 E HN 0.259 nan 8.360 nan 0.000 0.431 425 D N 0.719 121.081 120.400 -0.063 0.000 3.012 425 D HA -0.164 4.475 4.640 -0.003 0.000 0.222 425 D C -0.358 175.993 176.300 0.084 0.000 1.167 425 D CA 0.488 54.516 54.000 0.048 0.000 0.854 425 D CB -1.435 39.414 40.800 0.081 0.000 1.107 425 D HN 0.140 nan 8.370 nan 0.000 0.421 426 V N 0.013 119.972 119.914 0.074 0.000 2.585 426 V HA 0.380 4.498 4.120 -0.003 0.000 0.296 426 V C 1.941 178.081 176.094 0.076 0.000 1.035 426 V CA 1.343 63.688 62.300 0.075 0.000 1.084 426 V CB 1.044 32.921 31.823 0.090 0.000 0.953 426 V HN 0.590 nan 8.190 nan 0.000 0.483 427 G N 4.249 113.082 108.800 0.055 0.000 2.179 427 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.260 427 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.260 427 G C 0.613 175.552 174.900 0.066 0.000 0.977 427 G CA 0.745 45.874 45.100 0.049 0.000 0.641 427 G HN 1.323 nan 8.290 nan 0.000 0.533 428 T N -3.614 110.993 114.554 0.088 0.000 3.288 428 T HA 0.582 4.931 4.350 -0.003 0.000 0.293 428 T C 1.657 176.441 174.700 0.141 0.000 1.008 428 T CA 1.326 63.488 62.100 0.102 0.000 0.929 428 T CB 0.772 69.699 68.868 0.098 0.000 1.152 428 T HN 2.081 nan 8.240 nan 0.000 0.517 429 G N 0.142 109.045 108.800 0.172 0.000 2.480 429 G HA2 0.358 4.317 3.960 -0.003 0.000 0.193 429 G HA3 0.358 4.317 3.960 -0.003 0.000 0.193 429 G C 0.784 175.955 174.900 0.452 0.000 1.004 429 G CA 0.171 45.440 45.100 0.282 0.000 0.696 429 G HN 1.862 nan 8.290 nan 0.000 0.478 430 G N -0.981 108.021 108.800 0.336 0.000 2.758 430 G HA2 0.303 4.261 3.960 -0.003 0.000 0.686 430 G HA3 0.303 4.261 3.960 -0.003 0.000 0.686 430 G C -0.749 174.435 174.900 0.473 0.000 1.389 430 G CA 0.041 45.399 45.100 0.429 0.000 0.845 430 G HN 1.742 nan 8.290 nan 0.000 0.572 431 L N 0.625 122.085 121.223 0.395 0.000 2.349 431 L HA 0.752 5.090 4.340 -0.003 0.000 0.278 431 L C -0.159 176.829 176.870 0.197 0.000 0.996 431 L CA -1.173 53.770 54.840 0.172 0.000 0.825 431 L CB 1.832 43.908 42.059 0.028 0.000 1.243 431 L HN 0.787 nan 8.230 nan 0.000 0.412 432 N N 4.403 123.003 118.700 -0.167 0.000 2.420 432 N HA 0.242 4.981 4.740 -0.003 0.000 0.249 432 N C 0.752 176.050 175.510 -0.354 0.000 1.033 432 N CA -0.154 52.691 53.050 -0.342 0.000 0.944 432 N CB 0.666 38.553 38.487 -1.001 0.000 1.113 432 N HN 0.775 nan 8.380 nan 0.000 0.502 433 L N 3.015 124.117 121.223 -0.202 0.000 2.265 433 L HA -0.075 4.264 4.340 -0.003 0.000 0.215 433 L C 1.876 178.596 176.870 -0.251 0.000 1.117 433 L CA 0.887 55.607 54.840 -0.200 0.000 0.782 433 L CB -0.532 41.419 42.059 -0.179 0.000 0.914 433 L HN 0.517 nan 8.230 nan 0.000 0.441 434 V N 0.566 120.277 119.914 -0.337 0.000 3.577 434 V HA -0.045 4.073 4.120 -0.003 0.000 0.294 434 V C 2.397 178.280 176.094 -0.352 0.000 1.317 434 V CA 0.505 62.627 62.300 -0.297 0.000 1.169 434 V CB -0.746 nan 31.823 nan 0.000 1.011 434 V HN 0.409 nan 8.190 nan 0.000 0.426 435 R N -1.276 118.886 120.500 -0.564 0.000 2.241 435 R HA -0.116 4.222 4.340 -0.003 0.000 0.224 435 R C 1.324 177.309 176.300 -0.524 0.000 1.101 435 R CA 1.668 57.312 56.100 -0.760 0.000 0.995 435 R CB -0.429 29.163 30.300 -1.179 0.000 0.870 435 R HN 0.696 nan 8.270 nan 0.000 0.463 436 H N 0.043 119.040 119.070 -0.122 0.000 2.551 436 H HA 0.175 4.729 4.556 -0.003 0.000 0.271 436 H C -0.166 175.181 175.328 0.031 0.000 0.984 436 H CA -0.191 55.862 56.048 0.009 0.000 1.164 436 H CB 0.520 30.294 29.762 0.021 0.000 1.437 436 H HN 0.031 nan 8.280 nan 0.000 0.550 437 L N 3.595 124.852 121.223 0.057 0.000 2.375 437 L HA 0.079 4.418 4.340 -0.003 0.000 0.276 437 L C 0.584 177.469 176.870 0.025 0.000 1.162 437 L CA -0.411 54.447 54.840 0.030 0.000 0.991 437 L CB -1.060 41.087 42.059 0.148 0.000 1.315 437 L HN 0.338 nan 8.230 nan 0.000 0.431 438 H N 2.198 121.334 119.070 0.109 0.000 2.822 438 H HA 0.170 4.725 4.556 -0.002 0.000 0.373 438 H C -1.872 173.539 175.328 0.139 0.000 1.223 438 H CA -1.559 54.546 56.048 0.094 0.000 1.436 438 H CB -0.254 29.556 29.762 0.080 0.000 1.439 438 H HN 0.221 nan 8.280 nan 0.000 0.618 439 P HA -0.279 nan 4.420 nan 0.000 0.216 439 P C 1.414 178.842 177.300 0.214 0.000 1.157 439 P CA 2.750 65.993 63.100 0.239 0.000 0.880 439 P CB -0.254 31.563 31.700 0.195 0.000 0.791 440 A N -0.723 122.232 122.820 0.225 0.000 1.877 440 A HA -0.220 4.098 4.320 -0.003 0.000 0.216 440 A C 2.274 179.854 177.584 -0.007 0.000 1.186 440 A CA 2.143 54.256 52.037 0.127 0.000 0.620 440 A CB -1.156 17.959 19.000 0.191 0.000 0.822 440 A HN 0.042 nan 8.150 nan 0.000 0.443 441 K N -0.577 119.695 120.400 -0.213 0.000 2.057 441 K HA -0.125 4.193 4.320 -0.003 0.000 0.207 441 K C 1.586 178.119 176.600 -0.111 0.000 1.049 441 K CA 1.610 57.739 56.287 -0.263 0.000 0.931 441 K CB -0.726 31.433 32.500 -0.569 0.000 0.714 441 K HN 0.386 nan 8.250 nan 0.000 0.440 442 F N 1.589 121.434 119.950 -0.175 0.000 2.120 442 F HA -0.255 4.270 4.527 -0.003 0.000 0.300 442 F C 1.851 177.571 175.800 -0.134 0.000 1.095 442 F CA 1.765 59.704 58.000 -0.101 0.000 1.249 442 F CB -0.406 38.562 39.000 -0.053 0.000 0.995 442 F HN 0.115 nan 8.300 nan 0.000 0.480 443 Q N 0.657 120.209 119.800 -0.414 0.000 2.084 443 Q HA -0.164 4.174 4.340 -0.003 0.000 0.202 443 Q C 2.562 178.351 176.000 -0.352 0.000 0.978 443 Q CA 1.885 57.399 55.803 -0.482 0.000 0.844 443 Q CB -0.803 27.813 28.738 -0.203 0.000 0.898 443 Q HN 0.508 nan 8.270 nan 0.000 0.426 444 L N -0.149 120.943 121.223 -0.218 0.000 2.046 444 L HA -0.158 4.181 4.340 -0.003 0.000 0.208 444 L C 2.482 179.248 176.870 -0.173 0.000 1.077 444 L CA 0.719 55.462 54.840 -0.162 0.000 0.747 444 L CB -0.599 41.393 42.059 -0.111 0.000 0.896 444 L HN 0.030 nan 8.230 nan 0.000 0.432 445 V N -0.053 119.757 119.914 -0.174 0.000 2.261 445 V HA -0.316 3.803 4.120 -0.003 0.000 0.246 445 V C 2.562 178.624 176.094 -0.053 0.000 1.047 445 V CA 1.753 63.995 62.300 -0.098 0.000 1.015 445 V CB -0.528 31.313 31.823 0.030 0.000 0.642 445 V HN 0.401 nan 8.190 nan 0.000 0.446 446 K N -0.376 119.849 120.400 -0.292 0.000 2.059 446 K HA -0.293 4.025 4.320 -0.003 0.000 0.212 446 K C 2.281 178.838 176.600 -0.072 0.000 1.050 446 K CA 2.139 58.239 56.287 -0.311 0.000 0.927 446 K CB -0.269 31.739 32.500 -0.820 0.000 0.714 446 K HN 0.563 nan 8.250 nan 0.000 0.447 447 Q N 0.168 119.878 119.800 -0.149 0.000 2.181 447 Q HA -0.164 4.174 4.340 -0.003 0.000 0.205 447 Q C 1.853 177.824 176.000 -0.048 0.000 0.980 447 Q CA 1.046 56.794 55.803 -0.092 0.000 0.862 447 Q CB 0.059 28.733 28.738 -0.107 0.000 0.905 447 Q HN 0.277 nan 8.270 nan 0.000 0.429 448 E N 0.085 120.242 120.200 -0.071 0.000 2.153 448 E HA -0.159 4.190 4.350 -0.003 0.000 0.194 448 E C 1.718 178.288 176.600 -0.050 0.000 0.988 448 E CA 0.951 57.292 56.400 -0.098 0.000 0.811 448 E CB -0.144 29.407 29.700 -0.248 0.000 0.746 448 E HN 0.382 nan 8.360 nan 0.000 0.466 449 F N 0.547 120.547 119.950 0.084 0.000 2.113 449 F HA -0.156 4.369 4.527 -0.003 0.000 0.297 449 F C 2.365 178.089 175.800 -0.127 0.000 1.103 449 F CA 0.643 58.657 58.000 0.022 0.000 1.248 449 F CB -0.509 38.515 39.000 0.041 0.000 0.999 449 F HN 0.040 nan 8.300 nan 0.000 0.475 450 L N 0.521 121.767 121.223 0.039 0.000 2.056 450 L HA -0.118 4.220 4.340 -0.003 0.000 0.207 450 L C 2.525 179.372 176.870 -0.039 0.000 1.078 450 L CA 1.581 56.391 54.840 -0.050 0.000 0.749 450 L CB -0.726 41.292 42.059 -0.069 0.000 0.901 450 L HN 0.045 nan 8.230 nan 0.000 0.433 451 R N -0.455 120.019 120.500 -0.042 0.000 2.083 451 R HA -0.202 4.137 4.340 -0.003 0.000 0.237 451 R C 2.129 178.377 176.300 -0.087 0.000 1.137 451 R CA 1.700 57.780 56.100 -0.034 0.000 0.951 451 R CB -0.456 29.828 30.300 -0.028 0.000 0.851 451 R HN 0.484 nan 8.270 nan 0.000 0.434 452 A N 0.601 123.269 122.820 -0.253 0.000 1.898 452 A HA -0.060 4.259 4.320 -0.003 0.000 0.216 452 A C 2.392 179.707 177.584 -0.449 0.000 1.181 452 A CA 1.596 53.279 52.037 -0.589 0.000 0.620 452 A CB -0.832 17.234 19.000 -1.556 0.000 0.819 452 A HN 0.570 nan 8.150 nan 0.000 0.442 453 A N -0.665 122.010 122.820 -0.242 0.000 1.883 453 A HA -0.243 4.075 4.320 -0.003 0.000 0.217 453 A C 2.135 179.829 177.584 0.182 0.000 1.186 453 A CA 1.785 53.880 52.037 0.097 0.000 0.624 453 A CB -0.643 18.389 19.000 0.054 0.000 0.822 453 A HN 0.646 nan 8.150 nan 0.000 0.444 454 Q N -1.353 118.504 119.800 0.096 0.000 2.084 454 Q HA -0.198 4.140 4.340 -0.003 0.000 0.202 454 Q C 2.345 178.425 176.000 0.134 0.000 0.978 454 Q CA 1.517 57.387 55.803 0.113 0.000 0.844 454 Q CB -0.535 28.256 28.738 0.088 0.000 0.898 454 Q HN 0.797 nan 8.270 nan 0.000 0.426 455 C N 0.517 119.902 119.300 0.141 0.000 2.432 455 C HA -0.144 4.314 4.460 -0.003 0.000 0.277 455 C C 2.568 177.717 174.990 0.266 0.000 1.249 455 C CA 0.847 60.041 59.018 0.293 0.000 1.725 455 C CB -0.752 27.099 27.740 0.184 0.000 2.028 455 C HN 0.542 nan 8.230 nan 0.000 0.477 456 M N 0.124 119.693 119.600 -0.051 0.000 2.202 456 M HA -0.169 4.309 4.480 -0.003 0.000 0.262 456 M C 2.042 178.382 176.300 0.067 0.000 1.063 456 M CA 1.924 57.018 55.300 -0.343 0.000 1.097 456 M CB -0.510 31.860 32.600 -0.382 0.000 1.382 456 M HN 0.534 nan 8.290 nan 0.000 0.413 457 E N -0.267 119.976 120.200 0.070 0.000 2.076 457 E HA -0.095 4.254 4.350 -0.003 0.000 0.190 457 E C 2.036 178.562 176.600 -0.125 0.000 0.979 457 E CA 0.811 57.172 56.400 -0.064 0.000 0.807 457 E CB 0.131 29.827 29.700 -0.006 0.000 0.761 457 E HN 0.457 nan 8.360 nan 0.000 0.454 458 R N -0.672 119.790 120.500 -0.063 0.000 2.223 458 R HA 0.139 4.478 4.340 -0.003 0.000 0.198 458 R C -0.022 176.025 176.300 -0.423 0.000 0.984 458 R CA 0.304 56.202 56.100 -0.336 0.000 1.018 458 R CB 0.418 30.410 30.300 -0.514 0.000 0.945 458 R HN 0.009 nan 8.270 nan 0.000 0.479 459 F N -0.268 119.882 119.950 0.334 0.000 2.631 459 F HA 0.451 4.976 4.527 -0.003 0.000 0.328 459 F C 0.097 176.198 175.800 0.501 0.000 1.067 459 F CA -1.059 57.158 58.000 0.362 0.000 0.969 459 F CB 1.068 40.257 39.000 0.314 0.000 1.332 459 F HN -0.309 nan 8.300 nan 0.000 0.490 460 L N 2.075 123.506 121.223 0.347 0.000 2.358 460 L HA 0.423 4.762 4.340 -0.003 0.000 0.268 460 L C -1.617 174.899 176.870 -0.589 0.000 1.032 460 L CA -1.764 52.916 54.840 -0.267 0.000 0.805 460 L CB 1.575 43.471 42.059 -0.272 0.000 1.253 460 L HN 0.340 nan 8.230 nan 0.000 0.452 461 P HA -0.174 nan 4.420 nan 0.000 0.217 461 P C 1.383 178.433 177.300 -0.416 0.000 1.148 461 P CA 1.253 63.699 63.100 -1.089 0.000 0.828 461 P CB 0.135 31.254 31.700 -0.969 0.000 0.783 462 T N -1.236 113.124 114.554 -0.323 0.000 3.023 462 T HA -0.041 4.307 4.350 -0.003 0.000 0.266 462 T C 1.211 175.850 174.700 -0.100 0.000 1.093 462 T CA 1.230 63.228 62.100 -0.171 0.000 1.129 462 T CB -0.700 68.081 68.868 -0.145 0.000 0.899 462 T HN 0.101 nan 8.240 nan 0.000 0.491 463 N N 0.374 119.033 118.700 -0.069 0.000 2.159 463 N HA 0.336 5.074 4.740 -0.003 0.000 0.217 463 N C 0.159 175.632 175.510 -0.063 0.000 1.223 463 N CA 0.034 53.081 53.050 -0.004 0.000 0.896 463 N CB -0.116 38.421 38.487 0.083 0.000 1.064 463 N HN 0.331 nan 8.380 nan 0.000 0.518 464 A N 2.151 124.908 122.820 -0.106 0.000 2.540 464 A HA 0.266 4.584 4.320 -0.003 0.000 0.239 464 A C -0.788 176.563 177.584 -0.388 0.000 1.061 464 A CA -0.754 51.075 52.037 -0.346 0.000 0.758 464 A CB 0.244 19.269 19.000 0.041 0.000 0.991 464 A HN 0.225 nan 8.150 nan 0.000 0.502 465 P HA -0.089 nan 4.420 nan 0.000 0.218 465 P C -0.006 177.192 177.300 -0.170 0.000 1.149 465 P CA 1.575 64.476 63.100 -0.333 0.000 0.817 465 P CB 0.041 31.532 31.700 -0.349 0.000 0.785 466 E N -1.443 118.675 120.200 -0.136 0.000 2.356 466 E HA 0.478 4.826 4.350 -0.003 0.000 0.275 466 E C -0.759 175.859 176.600 0.029 0.000 0.904 466 E CA -0.978 55.397 56.400 -0.042 0.000 0.757 466 E CB 1.303 30.987 29.700 -0.028 0.000 1.232 466 E HN -0.235 nan 8.360 nan 0.000 0.442 467 K N 0.942 121.379 120.400 0.061 0.000 3.010 467 K HA 0.155 4.473 4.320 -0.003 0.000 0.211 467 K C 0.434 177.134 176.600 0.167 0.000 1.146 467 K CA 0.170 56.537 56.287 0.134 0.000 1.070 467 K CB 0.555 33.111 32.500 0.093 0.000 0.908 467 K HN 0.629 nan 8.250 nan 0.000 0.463 468 S N 0.102 115.899 115.700 0.161 0.000 2.419 468 S HA -0.129 4.340 4.470 -0.003 0.000 0.233 468 S C 1.834 176.664 174.600 0.382 0.000 1.016 468 S CA 0.775 59.086 58.200 0.185 0.000 0.974 468 S CB -0.372 62.883 63.200 0.092 0.000 0.786 468 S HN 0.339 nan 8.310 nan 0.000 0.492 469 I N 1.122 121.936 120.570 0.406 0.000 2.423 469 I HA -0.073 4.096 4.170 -0.003 0.000 0.254 469 I C 1.618 177.965 176.117 0.383 0.000 1.151 469 I CA 1.147 62.689 61.300 0.404 0.000 1.421 469 I CB -0.240 37.888 38.000 0.213 0.000 1.079 469 I HN 0.305 nan 8.210 nan 0.000 0.431 470 L N -0.096 121.329 121.223 0.336 0.000 2.667 470 L HA 0.305 4.643 4.340 -0.003 0.000 0.232 470 L C 1.394 178.380 176.870 0.193 0.000 1.138 470 L CA 0.361 55.354 54.840 0.254 0.000 0.921 470 L CB -0.020 42.163 42.059 0.207 0.000 1.180 470 L HN 0.426 nan 8.230 nan 0.000 0.487 471 G N 0.269 109.197 108.800 0.213 0.000 2.157 471 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.248 471 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.248 471 G C 0.170 175.133 174.900 0.105 0.000 0.979 471 G CA -0.065 45.130 45.100 0.158 0.000 0.650 471 G HN 0.104 nan 8.290 nan 0.000 0.529 472 V N 1.183 121.158 119.914 0.101 0.000 2.408 472 V HA 0.654 4.773 4.120 -0.003 0.000 0.267 472 V C 0.965 177.081 176.094 0.038 0.000 1.047 472 V CA 0.551 62.889 62.300 0.063 0.000 0.937 472 V CB 0.534 32.392 31.823 0.058 0.000 0.999 472 V HN 0.810 nan 8.190 nan 0.000 0.472 473 K N 0.000 120.411 120.400 0.019 0.000 2.780 473 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 473 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 473 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 473 K HN 0.000 nan 8.250 nan 0.000 0.543