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 2ckf_1_E DATA FIRST_RESID 1 DATA SEQUENCE MSGDTTLVDT VNASQSRQVF WDRDVYDLEI ERIFSRAWLM LGHKSLLPKP DATA SEQUENCE GDFITTYMAE DKIILSHQSD GTFRAFINSC THRGNQICHA DSGNAKAFVC DATA SEQUENCE NYHGWVYGQD GSLVDVPLES RCYHNKLDKQ ELAAKSVRVE TYKGFIFGCH DATA SEQUENCE DPEAPSLEDY LGEFRFYLDT IWEGGGAGLE LLGPPMKSLL HCNWKVPVEN DATA SEQUENCE FVGDGYHVGW THAAALGQXX XXXXXXXXXX XXXXXXXXGL QFTTRHGHGF DATA SEQUENCE GVIDNAAAAI HRKGDGWNKY LEDTRGEVRR KFGADRERLY VGHWNGAIFP DATA SEQUENCE NCSFLYGTNT FKIWHPRGPH EIEVWTYTMV PSDADPATKS AIQREATRTF DATA SEQUENCE GTAGTLESDD GENMSSATYV NRGVITRDGM MNSTMGVGYE GPHPVYPGIV DATA SEQUENCE GISFIGETSY RGFYRFWKEM IDAPDWASVK ANDDNWDSVF TNRNFWNEKL DATA SEQUENCE NAA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 S N -0.569 115.121 115.700 -0.016 0.000 2.545 2 S HA 0.560 5.030 4.470 0.000 0.000 0.232 2 S C 1.343 175.927 174.600 -0.026 0.000 1.070 2 S CA 0.933 59.123 58.200 -0.016 0.000 0.923 2 S CB 1.455 64.651 63.200 -0.006 0.000 0.806 2 S HN 1.186 nan 8.310 nan 0.000 0.506 3 G N 0.508 109.287 108.800 -0.035 0.000 2.551 3 G HA2 -0.040 3.920 3.960 0.000 0.000 0.186 3 G HA3 -0.040 3.920 3.960 0.000 0.000 0.186 3 G C -0.381 174.500 174.900 -0.032 0.000 1.002 3 G CA 0.187 45.263 45.100 -0.039 0.000 0.723 3 G HN 0.471 nan 8.290 nan 0.000 0.481 4 D N 1.097 121.485 120.400 -0.020 0.000 2.978 4 D HA 0.341 4.981 4.640 0.000 0.000 0.268 4 D C 0.189 176.492 176.300 0.005 0.000 1.252 4 D CA 0.242 54.236 54.000 -0.009 0.000 0.771 4 D CB 0.281 41.077 40.800 -0.007 0.000 1.361 4 D HN 0.096 nan 8.370 nan 0.000 0.558 5 T N -0.011 114.551 114.554 0.013 0.000 2.934 5 T HA 0.062 4.413 4.350 0.000 0.000 0.306 5 T C 1.611 176.345 174.700 0.057 0.000 1.042 5 T CA 0.724 62.850 62.100 0.045 0.000 1.145 5 T CB 0.591 69.507 68.868 0.080 0.000 0.982 5 T HN 0.312 nan 8.240 nan 0.000 0.544 6 T N 3.732 118.314 114.554 0.046 0.000 3.129 6 T HA 0.147 4.498 4.350 0.000 0.000 0.251 6 T C 1.987 176.708 174.700 0.035 0.000 1.117 6 T CA 0.047 62.165 62.100 0.030 0.000 1.034 6 T CB -0.178 68.697 68.868 0.011 0.000 0.968 6 T HN 0.580 nan 8.240 nan 0.000 0.526 7 L N 0.525 121.800 121.223 0.087 0.000 2.201 7 L HA 0.136 4.476 4.340 0.000 0.000 0.212 7 L C 0.502 177.380 176.870 0.013 0.000 1.105 7 L CA 0.504 55.393 54.840 0.082 0.000 0.775 7 L CB -0.055 42.138 42.059 0.223 0.000 0.913 7 L HN 0.213 nan 8.230 nan 0.000 0.440 8 V N -0.581 119.381 119.914 0.080 0.000 2.588 8 V HA 0.257 4.377 4.120 0.000 0.000 0.304 8 V C -0.970 175.132 176.094 0.012 0.000 1.042 8 V CA -0.802 61.512 62.300 0.022 0.000 0.877 8 V CB 2.202 34.127 31.823 0.170 0.000 0.996 8 V HN -0.074 nan 8.190 nan 0.000 0.425 9 D N 2.943 123.319 120.400 -0.042 0.000 2.454 9 D HA 0.225 4.865 4.640 0.000 0.000 0.225 9 D C 1.216 177.487 176.300 -0.048 0.000 1.081 9 D CA -0.058 53.916 54.000 -0.043 0.000 0.864 9 D CB 1.918 42.679 40.800 -0.065 0.000 1.040 9 D HN 0.691 nan 8.370 nan 0.000 0.517 10 T N -0.137 114.394 114.554 -0.037 0.000 3.055 10 T HA -0.034 4.316 4.350 0.000 0.000 0.265 10 T C 1.892 176.519 174.700 -0.123 0.000 1.111 10 T CA 0.397 62.455 62.100 -0.069 0.000 1.118 10 T CB 0.026 68.856 68.868 -0.065 0.000 0.909 10 T HN 0.134 nan 8.240 nan 0.000 0.501 11 V N 2.524 122.378 119.914 -0.099 0.000 2.232 11 V HA -0.204 3.916 4.120 0.000 0.000 0.237 11 V C 2.033 178.062 176.094 -0.109 0.000 1.035 11 V CA 2.075 64.311 62.300 -0.107 0.000 0.988 11 V CB -0.826 30.948 31.823 -0.082 0.000 0.636 11 V HN 0.555 nan 8.190 nan 0.000 0.456 12 N N -0.928 117.717 118.700 -0.091 0.000 1.771 12 N HA -0.309 4.431 4.740 0.000 0.000 0.215 12 N C 0.845 176.299 175.510 -0.093 0.000 0.901 12 N CA 2.679 55.678 53.050 -0.085 0.000 4.070 12 N CB -1.443 36.998 38.487 -0.077 0.000 0.698 12 N HN 1.560 nan 8.380 nan 0.000 0.274 13 A N -0.248 122.515 122.820 -0.095 0.000 2.578 13 A HA -0.005 4.315 4.320 0.000 0.000 0.298 13 A C 0.427 177.945 177.584 -0.110 0.000 1.472 13 A CA 1.655 53.641 52.037 -0.087 0.000 0.734 13 A CB -1.966 16.986 19.000 -0.080 0.000 1.091 13 A HN 1.622 nan 8.150 nan 0.000 0.426 14 S N -1.361 114.261 115.700 -0.130 0.000 2.588 14 S HA 0.850 5.321 4.470 0.000 0.000 0.275 14 S C -1.019 173.434 174.600 -0.245 0.000 1.130 14 S CA -0.830 57.259 58.200 -0.185 0.000 0.855 14 S CB 1.895 65.000 63.200 -0.159 0.000 1.116 14 S HN 0.752 nan 8.310 nan 0.000 0.472 15 Q N 0.800 120.384 119.800 -0.360 0.000 2.375 15 Q HA 0.660 5.001 4.340 0.000 0.000 0.271 15 Q C -0.654 175.107 176.000 -0.398 0.000 1.074 15 Q CA -0.585 54.943 55.803 -0.459 0.000 0.808 15 Q CB 1.954 30.177 28.738 -0.857 0.000 1.327 15 Q HN 0.760 nan 8.270 nan 0.000 0.441 16 S N 1.156 116.668 115.700 -0.313 0.000 2.537 16 S HA 0.040 4.510 4.470 0.000 0.000 0.286 16 S C 0.835 175.238 174.600 -0.328 0.000 1.299 16 S CA -0.025 58.030 58.200 -0.241 0.000 1.067 16 S CB 0.352 63.471 63.200 -0.135 0.000 0.864 16 S HN 0.659 nan 8.310 nan 0.000 0.494 17 R N 3.039 123.368 120.500 -0.285 0.000 2.198 17 R HA -0.224 4.116 4.340 0.000 0.000 0.258 17 R C 2.265 178.494 176.300 -0.117 0.000 1.173 17 R CA 2.372 58.317 56.100 -0.260 0.000 0.991 17 R CB -0.292 29.912 30.300 -0.160 0.000 0.879 17 R HN 0.759 nan 8.270 nan 0.000 0.460 18 Q N 0.044 119.818 119.800 -0.044 0.000 2.234 18 Q HA -0.140 4.201 4.340 0.000 0.000 0.206 18 Q C 2.219 178.292 176.000 0.123 0.000 0.980 18 Q CA 1.690 57.549 55.803 0.094 0.000 0.869 18 Q CB -0.158 28.633 28.738 0.088 0.000 0.912 18 Q HN 0.447 nan 8.270 nan 0.000 0.436 19 V N -2.803 117.091 119.914 -0.034 0.000 2.759 19 V HA -0.142 3.978 4.120 0.000 0.000 0.256 19 V C 1.637 177.840 176.094 0.182 0.000 1.080 19 V CA 1.355 63.642 62.300 -0.021 0.000 1.101 19 V CB -0.803 30.779 31.823 -0.401 0.000 0.698 19 V HN 0.283 nan 8.190 nan 0.000 0.477 20 F N -1.736 118.228 119.950 0.024 0.000 2.710 20 F HA 0.142 4.669 4.527 0.000 0.000 0.298 20 F C 2.071 178.007 175.800 0.227 0.000 1.137 20 F CA 0.679 58.723 58.000 0.073 0.000 1.444 20 F CB 0.176 39.209 39.000 0.055 0.000 1.111 20 F HN 0.367 nan 8.300 nan 0.000 0.580 21 W N 0.290 121.729 121.300 0.231 0.000 4.011 21 W HA 0.099 4.759 4.660 0.000 0.000 0.213 21 W C -0.456 176.213 176.519 0.250 0.000 1.060 21 W CA 0.011 57.504 57.345 0.248 0.000 1.775 21 W CB 0.106 29.628 29.460 0.103 0.000 0.793 21 W HN -0.334 nan 8.180 nan 0.000 0.863 22 D N 1.993 122.539 120.400 0.244 0.000 2.390 22 D HA 0.040 4.680 4.640 0.000 0.000 0.249 22 D C 1.133 177.477 176.300 0.072 0.000 1.144 22 D CA 0.364 54.460 54.000 0.160 0.000 0.880 22 D CB 1.637 42.563 40.800 0.210 0.000 1.182 22 D HN -0.132 nan 8.370 nan 0.000 0.451 23 R N 2.068 122.567 120.500 -0.002 0.000 2.081 23 R HA -0.120 4.220 4.340 0.000 0.000 0.235 23 R C 0.806 177.183 176.300 0.128 0.000 1.131 23 R CA 1.543 57.650 56.100 0.011 0.000 0.960 23 R CB -0.129 30.149 30.300 -0.038 0.000 0.856 23 R HN 0.331 nan 8.270 nan 0.000 0.436 24 D N -0.586 119.881 120.400 0.112 0.000 2.144 24 D HA -0.102 4.538 4.640 0.000 0.000 0.200 24 D C 1.868 178.252 176.300 0.141 0.000 0.978 24 D CA 1.284 55.350 54.000 0.110 0.000 0.833 24 D CB -0.119 40.732 40.800 0.085 0.000 0.961 24 D HN 0.077 nan 8.370 nan 0.000 0.470 25 V N 0.550 120.579 119.914 0.192 0.000 2.287 25 V HA -0.296 3.824 4.120 0.000 0.000 0.248 25 V C 2.171 178.453 176.094 0.314 0.000 1.053 25 V CA 1.620 64.081 62.300 0.268 0.000 1.027 25 V CB -0.760 31.270 31.823 0.345 0.000 0.646 25 V HN 0.230 nan 8.190 nan 0.000 0.447 26 Y N 1.315 121.737 120.300 0.203 0.000 2.128 26 Y HA -0.293 4.258 4.550 0.000 0.000 0.284 26 Y C 2.465 178.464 175.900 0.165 0.000 1.154 26 Y CA 2.215 60.448 58.100 0.222 0.000 1.149 26 Y CB -0.279 38.243 38.460 0.104 0.000 0.976 26 Y HN 0.292 nan 8.280 nan 0.000 0.505 27 D N 0.121 120.574 120.400 0.089 0.000 2.144 27 D HA -0.170 4.470 4.640 0.000 0.000 0.199 27 D C 2.051 178.308 176.300 -0.071 0.000 0.984 27 D CA 1.253 55.234 54.000 -0.032 0.000 0.834 27 D CB -0.347 40.485 40.800 0.054 0.000 0.955 27 D HN 0.395 nan 8.370 nan 0.000 0.465 28 L N 1.147 122.359 121.223 -0.018 0.000 2.156 28 L HA -0.061 4.279 4.340 0.000 0.000 0.208 28 L C 1.912 178.724 176.870 -0.096 0.000 1.095 28 L CA 1.476 56.283 54.840 -0.055 0.000 0.770 28 L CB -0.243 41.791 42.059 -0.041 0.000 0.914 28 L HN -0.078 nan 8.230 nan 0.000 0.439 29 E N -0.477 119.704 120.200 -0.031 0.000 2.118 29 E HA -0.237 4.113 4.350 0.000 0.000 0.195 29 E C 2.150 178.741 176.600 -0.015 0.000 0.992 29 E CA 1.256 57.658 56.400 0.003 0.000 0.804 29 E CB -0.089 29.816 29.700 0.342 0.000 0.741 29 E HN 0.391 nan 8.360 nan 0.000 0.458 30 I N 1.358 121.862 120.570 -0.109 0.000 2.179 30 I HA -0.260 3.910 4.170 0.000 0.000 0.242 30 I C 2.493 178.571 176.117 -0.066 0.000 1.088 30 I CA 1.482 62.726 61.300 -0.094 0.000 1.357 30 I CB -1.021 36.813 38.000 -0.276 0.000 1.051 30 I HN 0.217 nan 8.210 nan 0.000 0.409 31 E N 1.069 121.209 120.200 -0.100 0.000 2.051 31 E HA -0.191 4.159 4.350 0.000 0.000 0.192 31 E C 1.989 178.510 176.600 -0.131 0.000 0.991 31 E CA 1.240 57.580 56.400 -0.101 0.000 0.799 31 E CB 0.112 29.755 29.700 -0.095 0.000 0.748 31 E HN 0.418 nan 8.360 nan 0.000 0.449 32 R N -0.843 119.549 120.500 -0.180 0.000 2.397 32 R HA 0.273 4.613 4.340 0.000 0.000 0.241 32 R C 1.520 177.624 176.300 -0.327 0.000 0.914 32 R CA -0.042 55.900 56.100 -0.263 0.000 1.071 32 R CB 0.683 30.801 30.300 -0.303 0.000 1.116 32 R HN 0.266 nan 8.270 nan 0.000 0.524 33 I N -1.546 118.846 120.570 -0.297 0.000 3.623 33 I HA 0.051 4.222 4.170 0.000 0.000 0.253 33 I C 1.007 176.897 176.117 -0.379 0.000 1.144 33 I CA 0.213 61.282 61.300 -0.385 0.000 1.461 33 I CB 0.048 37.722 38.000 -0.542 0.000 1.575 33 I HN -0.081 nan 8.210 nan 0.000 0.445 34 F N 1.030 120.890 119.950 -0.149 0.000 2.259 34 F HA -0.059 4.468 4.527 0.001 0.000 0.298 34 F C 2.402 178.183 175.800 -0.031 0.000 1.088 34 F CA 0.920 58.845 58.000 -0.125 0.000 1.358 34 F CB -0.219 38.654 39.000 -0.211 0.000 1.040 34 F HN -0.066 nan 8.300 nan 0.000 0.505 35 S N -0.622 115.126 115.700 0.079 0.000 2.593 35 S HA 0.023 4.493 4.470 0.000 0.000 0.217 35 S C 1.848 176.478 174.600 0.049 0.000 0.966 35 S CA 0.145 58.385 58.200 0.067 0.000 0.914 35 S CB -0.046 63.131 63.200 -0.038 0.000 0.776 35 S HN 0.377 nan 8.310 nan 0.000 0.523 36 R N 0.424 120.920 120.500 -0.006 0.000 2.383 36 R HA 0.399 4.740 4.340 0.000 0.000 0.205 36 R C 0.647 177.027 176.300 0.132 0.000 0.875 36 R CA 0.338 56.447 56.100 0.014 0.000 1.039 36 R CB 0.113 30.302 30.300 -0.185 0.000 1.267 36 R HN 0.245 nan 8.270 nan 0.000 0.635 37 A N 0.658 123.501 122.820 0.038 0.000 2.259 37 A HA 0.357 4.678 4.320 0.000 0.000 0.278 37 A C -1.257 176.147 177.584 -0.299 0.000 1.107 37 A CA -0.533 51.525 52.037 0.034 0.000 0.828 37 A CB 0.002 19.135 19.000 0.221 0.000 1.111 37 A HN 0.334 nan 8.150 nan 0.000 0.498 38 W N 0.340 121.321 121.300 -0.532 0.000 2.335 38 W HA 0.519 5.179 4.660 0.001 0.000 0.306 38 W C -0.355 176.244 176.519 0.134 0.000 1.216 38 W CA 0.131 57.317 57.345 -0.265 0.000 1.237 38 W CB 0.712 29.872 29.460 -0.501 0.000 1.243 38 W HN 0.336 nan 8.180 nan 0.000 0.493 39 L N 4.994 126.447 121.223 0.382 0.000 2.329 39 L HA 0.412 4.753 4.340 0.000 0.000 0.279 39 L C 0.220 177.244 176.870 0.257 0.000 1.014 39 L CA -1.485 53.556 54.840 0.334 0.000 0.814 39 L CB 1.403 43.579 42.059 0.196 0.000 1.257 39 L HN 0.299 nan 8.230 nan 0.000 0.424 40 M N 3.242 122.896 119.600 0.091 0.000 2.268 40 M HA 0.115 4.595 4.480 0.000 0.000 0.349 40 M C 0.045 176.310 176.300 -0.059 0.000 1.485 40 M CA 0.818 55.982 55.300 -0.226 0.000 1.094 40 M CB 0.214 32.770 32.600 -0.073 0.000 1.843 40 M HN 0.543 nan 8.290 nan 0.000 0.460 41 L N 3.895 125.047 121.223 -0.118 0.000 2.537 41 L HA 0.538 4.878 4.340 0.000 0.000 0.224 41 L C 1.221 178.056 176.870 -0.059 0.000 1.065 41 L CA 0.232 55.043 54.840 -0.048 0.000 0.860 41 L CB -0.300 41.734 42.059 -0.042 0.000 1.086 41 L HN 0.971 nan 8.230 nan 0.000 0.482 42 G N -1.340 107.374 108.800 -0.145 0.000 2.366 42 G HA2 0.034 3.994 3.960 0.000 0.000 0.190 42 G HA3 0.034 3.994 3.960 0.000 0.000 0.190 42 G C -1.764 172.914 174.900 -0.369 0.000 1.299 42 G CA -0.609 44.327 45.100 -0.274 0.000 1.056 42 G HN 0.065 nan 8.290 nan 0.000 0.468 43 H N 0.419 119.151 119.070 -0.563 0.000 3.046 43 H HA 0.417 4.974 4.556 0.000 0.000 0.363 43 H C 0.928 175.934 175.328 -0.537 0.000 1.203 43 H CA -0.354 55.265 56.048 -0.715 0.000 1.169 43 H CB 2.033 31.174 29.762 -1.035 0.000 1.851 43 H HN 0.519 nan 8.280 nan 0.000 0.546 44 K N 0.899 120.957 120.400 -0.569 0.000 2.173 44 K HA -0.170 4.151 4.320 0.000 0.000 0.207 44 K C 1.782 178.407 176.600 0.041 0.000 1.046 44 K CA 1.923 58.038 56.287 -0.287 0.000 0.929 44 K CB 0.048 32.370 32.500 -0.297 0.000 0.720 44 K HN 0.563 nan 8.250 nan 0.000 0.453 45 S N 1.198 116.978 115.700 0.134 0.000 2.440 45 S HA -0.101 4.369 4.470 0.000 0.000 0.238 45 S C 1.892 176.445 174.600 -0.079 0.000 1.010 45 S CA 0.863 59.029 58.200 -0.057 0.000 0.972 45 S CB -0.456 62.555 63.200 -0.316 0.000 0.774 45 S HN 0.240 nan 8.310 nan 0.000 0.501 46 L N 0.473 121.642 121.223 -0.090 0.000 2.313 46 L HA 0.269 4.609 4.340 0.000 0.000 0.214 46 L C 0.909 177.786 176.870 0.012 0.000 1.119 46 L CA 0.589 55.394 54.840 -0.058 0.000 0.809 46 L CB -0.399 41.604 42.059 -0.093 0.000 0.933 46 L HN 0.480 nan 8.230 nan 0.000 0.449 47 L N -4.171 117.104 121.223 0.086 0.000 2.574 47 L HA 0.374 4.714 4.340 0.000 0.000 0.258 47 L C -2.250 174.819 176.870 0.331 0.000 1.520 47 L CA -1.071 53.877 54.840 0.179 0.000 0.775 47 L CB 0.517 42.732 42.059 0.259 0.000 1.028 47 L HN -0.255 nan 8.230 nan 0.000 0.516 48 P HA -0.001 nan 4.420 nan 0.000 0.229 48 P C 0.015 177.359 177.300 0.074 0.000 1.160 48 P CA 0.923 64.149 63.100 0.211 0.000 0.777 48 P CB 0.409 32.154 31.700 0.074 0.000 0.814 49 K N 0.122 120.420 120.400 -0.169 0.000 2.259 49 K HA 0.490 4.810 4.320 0.000 0.000 0.249 49 K C -2.771 173.335 176.600 -0.824 0.000 0.942 49 K CA -3.022 52.994 56.287 -0.452 0.000 0.816 49 K CB 1.068 33.446 32.500 -0.204 0.000 1.155 49 K HN -0.246 nan 8.250 nan 0.000 0.428 50 P HA -0.124 nan 4.420 nan 0.000 0.261 50 P C 0.623 177.815 177.300 -0.179 0.000 1.173 50 P CA 1.320 64.127 63.100 -0.488 0.000 0.760 50 P CB 0.398 31.961 31.700 -0.229 0.000 0.783 51 G N 2.246 111.038 108.800 -0.014 0.000 2.241 51 G HA2 -0.214 3.747 3.960 0.000 0.000 0.244 51 G HA3 -0.214 3.747 3.960 0.000 0.000 0.244 51 G C 0.004 175.013 174.900 0.182 0.000 0.998 51 G CA -0.215 44.937 45.100 0.087 0.000 0.621 51 G HN 0.504 nan 8.290 nan 0.000 0.519 52 D N 1.026 121.487 120.400 0.102 0.000 2.455 52 D HA 0.520 5.160 4.640 0.000 0.000 0.241 52 D C 0.490 176.962 176.300 0.286 0.000 1.138 52 D CA 0.770 54.833 54.000 0.104 0.000 0.877 52 D CB 0.268 41.096 40.800 0.047 0.000 1.187 52 D HN 0.582 nan 8.370 nan 0.000 0.451 53 F N 0.474 120.549 119.950 0.208 0.000 2.629 53 F HA 0.692 5.220 4.527 0.000 0.000 0.316 53 F C -0.836 175.060 175.800 0.160 0.000 1.081 53 F CA -1.320 56.819 58.000 0.231 0.000 0.954 53 F CB 1.064 40.279 39.000 0.359 0.000 1.337 53 F HN 0.242 nan 8.300 nan 0.000 0.474 54 I N -0.196 120.577 120.570 0.339 0.000 2.934 54 I HA 0.786 4.957 4.170 0.000 0.000 0.306 54 I C -0.811 175.486 176.117 0.300 0.000 1.110 54 I CA -0.994 60.467 61.300 0.269 0.000 1.019 54 I CB 2.543 40.648 38.000 0.174 0.000 1.227 54 I HN 0.816 nan 8.210 nan 0.000 0.434 55 T N 0.595 115.303 114.554 0.256 0.000 2.829 55 T HA 0.690 5.041 4.350 0.000 0.000 0.282 55 T C -0.192 174.592 174.700 0.139 0.000 0.990 55 T CA -0.508 61.642 62.100 0.082 0.000 1.028 55 T CB 1.737 70.622 68.868 0.028 0.000 0.951 55 T HN 0.922 nan 8.240 nan 0.000 0.460 56 T N 0.752 115.251 114.554 -0.093 0.000 2.671 56 T HA 0.545 4.896 4.350 0.000 0.000 0.300 56 T C -1.943 172.431 174.700 -0.544 0.000 1.238 56 T CA -0.727 61.205 62.100 -0.280 0.000 1.020 56 T CB 0.945 69.710 68.868 -0.172 0.000 1.503 56 T HN 0.620 nan 8.240 nan 0.000 0.497 57 Y N 0.861 120.742 120.300 -0.698 0.000 2.446 57 Y HA 0.670 5.220 4.550 0.000 0.000 0.338 57 Y C 0.322 175.984 175.900 -0.396 0.000 1.055 57 Y CA -0.897 56.822 58.100 -0.636 0.000 1.101 57 Y CB 1.930 39.714 38.460 -1.127 0.000 1.221 57 Y HN 0.375 nan 8.280 nan 0.000 0.460 58 M N 3.759 123.353 119.600 -0.010 0.000 2.023 58 M HA 0.463 4.943 4.480 0.000 0.000 0.325 58 M C 0.367 176.690 176.300 0.040 0.000 0.963 58 M CA -0.195 55.146 55.300 0.068 0.000 0.928 58 M CB 0.978 33.663 32.600 0.141 0.000 1.429 58 M HN 1.030 nan 8.290 nan 0.000 0.404 59 A N 2.509 125.294 122.820 -0.057 0.000 5.236 59 A HA -0.267 4.053 4.320 0.000 0.000 0.326 59 A C 1.024 178.465 177.584 -0.238 0.000 1.825 59 A CA 1.847 53.689 52.037 -0.326 0.000 0.710 59 A CB -0.876 17.809 19.000 -0.526 0.000 1.383 59 A HN 0.790 nan 8.150 nan 0.000 0.386 60 E N 1.027 121.120 120.200 -0.179 0.000 2.489 60 E HA 0.097 4.447 4.350 0.000 0.000 0.193 60 E C -0.582 176.051 176.600 0.055 0.000 1.057 60 E CA 0.265 56.609 56.400 -0.092 0.000 0.866 60 E CB -0.007 29.653 29.700 -0.067 0.000 0.916 60 E HN 0.584 nan 8.360 nan 0.000 0.500 61 D N 1.819 122.252 120.400 0.055 0.000 2.225 61 D HA 0.156 4.796 4.640 0.000 0.000 0.248 61 D C -0.220 176.095 176.300 0.024 0.000 1.096 61 D CA -0.002 54.021 54.000 0.038 0.000 0.863 61 D CB 1.373 42.169 40.800 -0.007 0.000 1.156 61 D HN -0.152 nan 8.370 nan 0.000 0.450 62 K N 2.108 122.455 120.400 -0.088 0.000 2.234 62 K HA 0.433 4.753 4.320 0.000 0.000 0.282 62 K C 0.179 176.621 176.600 -0.263 0.000 1.039 62 K CA -0.413 55.696 56.287 -0.296 0.000 0.928 62 K CB 1.240 33.554 32.500 -0.310 0.000 1.039 62 K HN 0.468 nan 8.250 nan 0.000 0.470 63 I N 0.005 120.385 120.570 -0.318 0.000 2.892 63 I HA 0.539 4.709 4.170 0.000 0.000 0.306 63 I C -0.812 175.038 176.117 -0.445 0.000 1.078 63 I CA -1.176 59.921 61.300 -0.338 0.000 1.032 63 I CB 1.661 39.526 38.000 -0.224 0.000 1.229 63 I HN 0.409 nan 8.210 nan 0.000 0.435 64 I N 4.955 125.096 120.570 -0.715 0.000 2.377 64 I HA 0.400 4.570 4.170 0.000 0.000 0.293 64 I C -0.765 174.994 176.117 -0.596 0.000 0.987 64 I CA -0.674 60.139 61.300 -0.811 0.000 1.185 64 I CB 1.874 38.958 38.000 -1.525 0.000 1.341 64 I HN 0.443 nan 8.210 nan 0.000 0.455 65 L N 5.918 127.017 121.223 -0.207 0.000 2.319 65 L HA 0.523 4.864 4.340 0.000 0.000 0.281 65 L C -0.671 176.321 176.870 0.203 0.000 1.005 65 L CA -0.035 54.810 54.840 0.009 0.000 0.828 65 L CB 1.624 43.715 42.059 0.053 0.000 1.227 65 L HN 0.616 nan 8.230 nan 0.000 0.415 66 S N 3.578 119.450 115.700 0.285 0.000 2.502 66 S HA 0.325 4.796 4.470 0.000 0.000 0.304 66 S C -0.690 174.107 174.600 0.328 0.000 1.097 66 S CA -0.597 57.847 58.200 0.406 0.000 1.045 66 S CB 0.903 64.401 63.200 0.496 0.000 1.019 66 S HN 0.694 nan 8.310 nan 0.000 0.481 67 H N 5.051 124.219 119.070 0.164 0.000 3.089 67 H HA 0.245 4.802 4.556 0.000 0.000 0.262 67 H C 0.194 175.440 175.328 -0.136 0.000 1.160 67 H CA 0.010 55.937 56.048 -0.201 0.000 1.482 67 H CB 0.246 29.935 29.762 -0.121 0.000 1.511 67 H HN 0.616 nan 8.280 nan 0.000 0.483 68 Q N 2.623 122.420 119.800 -0.006 0.000 2.535 68 Q HA 0.014 4.354 4.340 0.000 0.000 0.228 68 Q C 1.510 177.548 176.000 0.063 0.000 1.062 68 Q CA -0.142 55.688 55.803 0.045 0.000 0.967 68 Q CB 0.679 29.413 28.738 -0.005 0.000 1.273 68 Q HN 0.617 nan 8.270 nan 0.000 0.554 69 S N 1.189 116.910 115.700 0.034 0.000 2.359 69 S HA -0.187 4.283 4.470 0.000 0.000 0.224 69 S C 1.013 175.618 174.600 0.008 0.000 1.035 69 S CA 1.794 60.001 58.200 0.012 0.000 1.018 69 S CB -0.283 62.919 63.200 0.004 0.000 0.876 69 S HN 0.735 nan 8.310 nan 0.000 0.448 70 D N 0.296 120.697 120.400 0.001 0.000 2.392 70 D HA 0.165 4.805 4.640 0.000 0.000 0.228 70 D C 1.181 177.473 176.300 -0.014 0.000 1.003 70 D CA 0.818 54.815 54.000 -0.005 0.000 0.917 70 D CB -0.863 39.933 40.800 -0.007 0.000 0.890 70 D HN 0.439 nan 8.370 nan 0.000 0.532 71 G N -0.416 108.377 108.800 -0.012 0.000 2.179 71 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 71 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 71 G C 0.543 175.235 174.900 -0.346 0.000 0.977 71 G CA 0.708 45.782 45.100 -0.043 0.000 0.641 71 G HN 0.820 nan 8.290 nan 0.000 0.533 72 T N -1.739 112.643 114.554 -0.286 0.000 2.849 72 T HA 0.746 5.096 4.350 0.000 0.000 0.276 72 T C -0.221 174.165 174.700 -0.523 0.000 0.971 72 T CA -0.637 61.311 62.100 -0.253 0.000 0.949 72 T CB 1.642 70.491 68.868 -0.032 0.000 1.093 72 T HN 0.448 nan 8.240 nan 0.000 0.545 73 F N 0.311 120.225 119.950 -0.059 0.000 2.518 73 F HA 0.612 5.140 4.527 0.000 0.000 0.323 73 F C 0.595 176.426 175.800 0.052 0.000 1.129 73 F CA -1.104 56.881 58.000 -0.024 0.000 0.920 73 F CB 1.952 40.911 39.000 -0.068 0.000 1.160 73 F HN 0.309 nan 8.300 nan 0.000 0.440 74 R N 1.912 122.561 120.500 0.248 0.000 2.854 74 R HA 0.935 5.275 4.340 0.000 0.000 0.271 74 R C -1.077 175.379 176.300 0.259 0.000 0.996 74 R CA -1.318 54.923 56.100 0.235 0.000 0.961 74 R CB 2.118 32.544 30.300 0.210 0.000 1.182 74 R HN 0.721 nan 8.270 nan 0.000 0.479 75 A N 1.645 124.605 122.820 0.235 0.000 2.515 75 A HA 0.840 5.160 4.320 0.000 0.000 0.298 75 A C -1.324 176.399 177.584 0.232 0.000 1.059 75 A CA -0.724 51.391 52.037 0.131 0.000 0.698 75 A CB 1.298 20.320 19.000 0.037 0.000 1.289 75 A HN 0.609 nan 8.150 nan 0.000 0.404 76 F N 0.020 119.936 119.950 -0.057 0.000 2.668 76 F HA 0.685 5.212 4.527 0.000 0.000 0.309 76 F C -0.886 174.849 175.800 -0.109 0.000 1.117 76 F CA -1.592 56.368 58.000 -0.067 0.000 0.951 76 F CB 0.710 39.667 39.000 -0.071 0.000 1.323 76 F HN 0.332 nan 8.300 nan 0.000 0.451 77 I N 2.740 123.344 120.570 0.058 0.000 2.668 77 I HA -0.025 4.145 4.170 0.000 0.000 0.285 77 I C 0.674 176.705 176.117 -0.142 0.000 1.168 77 I CA 0.265 61.532 61.300 -0.054 0.000 1.424 77 I CB 0.150 38.152 38.000 0.004 0.000 1.377 77 I HN 0.674 nan 8.210 nan 0.000 0.560 78 N N 4.930 123.471 118.700 -0.264 0.000 3.210 78 N HA -0.029 4.712 4.740 0.000 0.000 0.314 78 N C -0.600 174.783 175.510 -0.212 0.000 1.291 78 N CA 0.302 53.161 53.050 -0.318 0.000 1.202 78 N CB -0.014 38.245 38.487 -0.380 0.000 1.475 78 N HN 0.563 nan 8.380 nan 0.000 0.554 79 S N 0.323 115.928 115.700 -0.158 0.000 2.572 79 S HA 0.290 4.760 4.470 0.000 0.000 0.274 79 S C -0.763 173.768 174.600 -0.116 0.000 1.150 79 S CA -0.728 57.407 58.200 -0.107 0.000 0.944 79 S CB 0.503 63.666 63.200 -0.061 0.000 1.071 79 S HN 0.352 nan 8.310 nan 0.000 0.479 80 C N 4.204 123.467 119.300 -0.061 0.000 2.637 80 C HA 0.507 4.967 4.460 0.000 0.000 0.418 80 C C 2.147 177.207 174.990 0.116 0.000 1.319 80 C CA 0.454 59.496 59.018 0.041 0.000 1.949 80 C CB -0.188 27.639 27.740 0.144 0.000 2.639 80 C HN 0.988 nan 8.230 nan 0.000 0.594 81 T N 1.287 116.019 114.554 0.297 0.000 3.169 81 T HA 0.019 4.369 4.350 0.000 0.000 0.250 81 T C 1.233 176.037 174.700 0.172 0.000 1.111 81 T CA 0.908 63.170 62.100 0.269 0.000 1.010 81 T CB -0.517 68.579 68.868 0.381 0.000 0.984 81 T HN 0.930 nan 8.240 nan 0.000 0.537 82 H N 1.445 120.312 119.070 -0.338 0.000 2.298 82 H HA 0.194 4.750 4.556 0.000 0.000 0.318 82 H C 1.394 176.542 175.328 -0.300 0.000 1.064 82 H CA 0.203 55.813 56.048 -0.730 0.000 1.415 82 H CB 0.397 29.173 29.762 -1.642 0.000 1.453 82 H HN 0.026 nan 8.280 nan 0.000 0.546 83 R N -0.352 119.910 120.500 -0.397 0.000 2.472 83 R HA 0.189 4.529 4.340 0.000 0.000 0.279 83 R C 0.929 177.201 176.300 -0.047 0.000 0.953 83 R CA 0.543 56.493 56.100 -0.250 0.000 1.088 83 R CB 0.959 31.104 30.300 -0.259 0.000 1.197 83 R HN 0.758 nan 8.270 nan 0.000 0.536 84 G N 1.284 110.076 108.800 -0.014 0.000 2.194 84 G HA2 -0.326 3.635 3.960 0.000 0.000 0.236 84 G HA3 -0.326 3.635 3.960 0.000 0.000 0.236 84 G C 0.276 175.195 174.900 0.032 0.000 0.987 84 G CA 0.120 45.228 45.100 0.014 0.000 0.635 84 G HN 0.438 nan 8.290 nan 0.000 0.520 85 N N 0.909 119.656 118.700 0.079 0.000 2.232 85 N HA 0.175 4.916 4.740 0.000 0.000 0.251 85 N C 0.557 176.086 175.510 0.032 0.000 1.242 85 N CA 0.826 53.928 53.050 0.086 0.000 0.837 85 N CB 0.266 38.857 38.487 0.173 0.000 1.079 85 N HN 0.634 nan 8.380 nan 0.000 0.461 86 Q N 2.527 122.328 119.800 0.002 0.000 2.330 86 Q HA 0.047 4.387 4.340 0.000 0.000 0.279 86 Q C 0.688 176.610 176.000 -0.130 0.000 1.024 86 Q CA -0.024 55.709 55.803 -0.117 0.000 0.900 86 Q CB 0.554 29.166 28.738 -0.211 0.000 1.221 86 Q HN 0.722 nan 8.270 nan 0.000 0.396 87 I N 1.904 122.372 120.570 -0.171 0.000 2.429 87 I HA 0.005 4.175 4.170 0.000 0.000 0.247 87 I C 0.773 176.838 176.117 -0.086 0.000 1.099 87 I CA 0.131 61.395 61.300 -0.060 0.000 1.422 87 I CB 0.396 38.363 38.000 -0.055 0.000 1.112 87 I HN 0.518 nan 8.210 nan 0.000 0.430 88 C N 1.297 120.449 119.300 -0.246 0.000 2.319 88 C HA 0.391 4.851 4.460 0.000 0.000 0.323 88 C C 1.131 175.937 174.990 -0.306 0.000 1.277 88 C CA -0.459 58.448 59.018 -0.185 0.000 1.517 88 C CB -0.020 27.578 27.740 -0.237 0.000 2.206 88 C HN 0.396 nan 8.230 nan 0.000 0.486 89 H N 3.062 122.159 119.070 0.045 0.000 2.586 89 H HA 0.251 4.808 4.556 0.000 0.000 0.273 89 H C 0.957 176.337 175.328 0.088 0.000 0.997 89 H CA 0.501 56.577 56.048 0.047 0.000 1.177 89 H CB 0.374 30.158 29.762 0.037 0.000 1.471 89 H HN 0.756 nan 8.280 nan 0.000 0.538 90 A N 0.800 123.765 122.820 0.241 0.000 2.327 90 A HA 0.136 4.456 4.320 0.000 0.000 0.283 90 A C 0.711 178.464 177.584 0.281 0.000 1.127 90 A CA -0.499 51.704 52.037 0.278 0.000 0.810 90 A CB 0.768 20.017 19.000 0.414 0.000 1.066 90 A HN 0.043 nan 8.150 nan 0.000 0.492 91 D N 0.315 120.810 120.400 0.158 0.000 2.144 91 D HA -0.010 4.630 4.640 0.000 0.000 0.199 91 D C 0.914 177.278 176.300 0.106 0.000 0.984 91 D CA 2.195 56.255 54.000 0.100 0.000 0.834 91 D CB 0.074 40.868 40.800 -0.010 0.000 0.955 91 D HN 0.730 nan 8.370 nan 0.000 0.465 92 S N -2.611 113.081 115.700 -0.013 0.000 2.615 92 S HA 0.652 5.122 4.470 0.000 0.000 0.268 92 S C -0.195 174.005 174.600 -0.668 0.000 1.146 92 S CA -0.200 57.761 58.200 -0.398 0.000 0.818 92 S CB 1.987 65.062 63.200 -0.207 0.000 1.111 92 S HN 0.403 nan 8.310 nan 0.000 0.465 93 G N 0.907 109.091 108.800 -1.027 0.000 2.352 93 G HA2 0.259 4.219 3.960 0.000 0.000 0.283 93 G HA3 0.259 4.219 3.960 0.000 0.000 0.283 93 G C -2.209 172.404 174.900 -0.478 0.000 1.308 93 G CA -0.595 44.145 45.100 -0.601 0.000 0.892 93 G HN 0.891 nan 8.290 nan 0.000 0.504 94 N N 0.290 118.980 118.700 -0.016 0.000 2.314 94 N HA 0.717 5.457 4.740 0.000 0.000 0.294 94 N C -0.716 174.928 175.510 0.224 0.000 1.029 94 N CA 0.297 53.418 53.050 0.117 0.000 0.845 94 N CB 1.899 40.399 38.487 0.022 0.000 1.321 94 N HN 1.389 nan 8.380 nan 0.000 0.481 95 A N 2.890 125.833 122.820 0.206 0.000 2.517 95 A HA 0.373 4.693 4.320 0.000 0.000 0.297 95 A C 0.006 177.496 177.584 -0.156 0.000 1.050 95 A CA -0.577 51.410 52.037 -0.084 0.000 0.694 95 A CB 1.286 19.990 19.000 -0.493 0.000 1.277 95 A HN 0.704 nan 8.150 nan 0.000 0.400 96 K N 0.461 120.765 120.400 -0.159 0.000 2.379 96 K HA 0.455 4.775 4.320 0.000 0.000 0.194 96 K C 0.478 176.981 176.600 -0.162 0.000 1.031 96 K CA 1.116 57.336 56.287 -0.111 0.000 1.037 96 K CB 0.671 33.135 32.500 -0.061 0.000 0.824 96 K HN 0.836 nan 8.250 nan 0.000 0.516 97 A N 0.617 123.247 122.820 -0.316 0.000 2.606 97 A HA 0.681 5.001 4.320 0.000 0.000 0.293 97 A C -1.750 175.525 177.584 -0.515 0.000 1.082 97 A CA -0.726 51.151 52.037 -0.267 0.000 0.685 97 A CB 0.869 19.813 19.000 -0.094 0.000 1.284 97 A HN 0.080 nan 8.150 nan 0.000 0.408 98 F N 1.108 121.125 119.950 0.111 0.000 2.445 98 F HA 0.505 5.032 4.527 0.000 0.000 0.348 98 F C -0.025 175.902 175.800 0.211 0.000 1.125 98 F CA -0.633 57.439 58.000 0.120 0.000 0.983 98 F CB 2.196 41.288 39.000 0.153 0.000 1.198 98 F HN 0.300 nan 8.300 nan 0.000 0.436 99 V N 2.717 122.799 119.914 0.281 0.000 2.439 99 V HA 0.169 4.289 4.120 0.000 0.000 0.282 99 V C -0.004 176.270 176.094 0.299 0.000 1.039 99 V CA -1.005 61.460 62.300 0.275 0.000 0.913 99 V CB 1.540 33.466 31.823 0.173 0.000 0.983 99 V HN 0.929 nan 8.190 nan 0.000 0.460 100 C N 4.971 124.492 119.300 0.369 0.000 2.464 100 C HA 0.249 4.710 4.460 0.000 0.000 0.370 100 C C 1.498 176.645 174.990 0.262 0.000 1.267 100 C CA -0.395 58.810 59.018 0.312 0.000 1.781 100 C CB -1.420 26.544 27.740 0.373 0.000 2.431 100 C HN 0.986 nan 8.230 nan 0.000 0.556 101 N N 3.237 122.067 118.700 0.216 0.000 2.515 101 N HA -0.036 4.705 4.740 0.000 0.000 0.191 101 N C 1.003 176.622 175.510 0.181 0.000 1.182 101 N CA 0.112 53.268 53.050 0.177 0.000 0.879 101 N CB 0.000 38.569 38.487 0.136 0.000 0.984 101 N HN 0.861 nan 8.380 nan 0.000 0.453 102 Y N 0.668 120.984 120.300 0.026 0.000 2.138 102 Y HA -0.048 4.502 4.550 0.000 0.000 0.286 102 Y C 1.237 176.980 175.900 -0.261 0.000 1.115 102 Y CA 1.654 59.678 58.100 -0.126 0.000 1.105 102 Y CB -0.216 38.183 38.460 -0.103 0.000 1.004 102 Y HN 0.163 nan 8.280 nan 0.000 0.494 103 H N -1.692 117.466 119.070 0.146 0.000 2.986 103 H HA 0.357 4.913 4.556 0.000 0.000 0.267 103 H C 1.375 176.808 175.328 0.175 0.000 1.072 103 H CA 0.503 56.595 56.048 0.074 0.000 1.202 103 H CB 0.818 30.548 29.762 -0.053 0.000 1.535 103 H HN 0.399 nan 8.280 nan 0.000 0.522 104 G N -0.244 108.742 108.800 0.309 0.000 2.163 104 G HA2 -0.233 3.727 3.960 0.000 0.000 0.213 104 G HA3 -0.233 3.727 3.960 0.000 0.000 0.213 104 G C -0.502 174.619 174.900 0.368 0.000 0.991 104 G CA -0.465 44.809 45.100 0.290 0.000 0.653 104 G HN 0.111 nan 8.290 nan 0.000 0.518 105 W N 0.283 121.649 121.300 0.110 0.000 2.314 105 W HA 0.450 5.110 4.660 0.001 0.000 0.339 105 W C 0.589 177.081 176.519 -0.045 0.000 1.293 105 W CA -0.410 56.922 57.345 -0.020 0.000 1.288 105 W CB 0.402 29.846 29.460 -0.027 0.000 1.186 105 W HN 0.160 nan 8.180 nan 0.000 0.566 106 V N 5.350 125.230 119.914 -0.057 0.000 2.417 106 V HA 0.326 4.446 4.120 0.000 0.000 0.291 106 V C -0.704 175.235 176.094 -0.259 0.000 1.024 106 V CA -1.210 61.063 62.300 -0.045 0.000 0.861 106 V CB 0.688 32.487 31.823 -0.040 0.000 0.985 106 V HN 0.238 nan 8.190 nan 0.000 0.436 107 Y N 1.971 122.340 120.300 0.116 0.000 2.409 107 Y HA 0.699 5.249 4.550 0.000 0.000 0.339 107 Y C 0.979 176.917 175.900 0.063 0.000 1.033 107 Y CA -0.275 57.864 58.100 0.065 0.000 1.094 107 Y CB 1.814 40.331 38.460 0.096 0.000 1.210 107 Y HN 0.759 nan 8.280 nan 0.000 0.456 108 G N 0.708 109.557 108.800 0.082 0.000 2.621 108 G HA2 0.098 4.058 3.960 0.000 0.000 0.271 108 G HA3 0.098 4.058 3.960 0.000 0.000 0.271 108 G C 0.196 175.171 174.900 0.125 0.000 1.236 108 G CA -0.563 44.566 45.100 0.049 0.000 0.958 108 G HN 0.813 nan 8.290 nan 0.000 0.512 109 Q N -0.498 119.404 119.800 0.170 0.000 2.500 109 Q HA -0.057 4.283 4.340 0.000 0.000 0.213 109 Q C 1.096 177.232 176.000 0.227 0.000 0.974 109 Q CA 1.153 57.163 55.803 0.344 0.000 0.918 109 Q CB 0.219 29.116 28.738 0.264 0.000 0.980 109 Q HN 0.753 nan 8.270 nan 0.000 0.505 110 D N -2.241 118.140 120.400 -0.032 0.000 2.441 110 D HA 0.079 4.720 4.640 0.000 0.000 0.210 110 D C 1.176 177.211 176.300 -0.440 0.000 1.102 110 D CA 0.780 54.731 54.000 -0.081 0.000 0.840 110 D CB 0.645 41.434 40.800 -0.019 0.000 0.990 110 D HN 0.179 nan 8.370 nan 0.000 0.505 111 G N 0.371 108.616 108.800 -0.925 0.000 2.201 111 G HA2 -0.240 3.720 3.960 0.000 0.000 0.212 111 G HA3 -0.240 3.720 3.960 0.000 0.000 0.212 111 G C 0.260 175.005 174.900 -0.259 0.000 0.994 111 G CA 0.101 44.522 45.100 -1.132 0.000 0.644 111 G HN 0.374 nan 8.290 nan 0.000 0.508 112 S N 0.474 116.079 115.700 -0.159 0.000 2.558 112 S HA 0.385 4.855 4.470 0.000 0.000 0.288 112 S C 0.308 174.875 174.600 -0.055 0.000 1.318 112 S CA -0.063 58.098 58.200 -0.065 0.000 1.056 112 S CB 1.712 64.865 63.200 -0.079 0.000 0.853 112 S HN 0.967 nan 8.310 nan 0.000 0.505 113 L N 5.360 126.508 121.223 -0.124 0.000 2.363 113 L HA 0.238 4.578 4.340 0.000 0.000 0.286 113 L C 0.830 177.505 176.870 -0.324 0.000 1.106 113 L CA 0.121 54.731 54.840 -0.384 0.000 0.859 113 L CB 0.301 42.115 42.059 -0.408 0.000 1.223 113 L HN 0.609 nan 8.230 nan 0.000 0.446 114 V N 0.575 120.313 119.914 -0.293 0.000 2.992 114 V HA 0.384 4.505 4.120 0.000 0.000 0.250 114 V C 0.311 176.264 176.094 -0.235 0.000 1.090 114 V CA 0.545 62.718 62.300 -0.211 0.000 1.101 114 V CB -0.114 31.628 31.823 -0.135 0.000 0.743 114 V HN 0.761 nan 8.190 nan 0.000 0.468 115 D N -0.704 119.520 120.400 -0.294 0.000 2.803 115 D HA 0.557 5.197 4.640 0.000 0.000 0.218 115 D C -1.269 174.816 176.300 -0.359 0.000 1.245 115 D CA 0.095 53.932 54.000 -0.272 0.000 0.821 115 D CB 2.712 43.416 40.800 -0.160 0.000 1.626 115 D HN 0.360 nan 8.370 nan 0.000 0.487 116 V N 0.786 120.468 119.914 -0.385 0.000 2.588 116 V HA 0.826 4.946 4.120 0.000 0.000 0.304 116 V C -2.732 173.292 176.094 -0.116 0.000 1.042 116 V CA -2.205 59.855 62.300 -0.399 0.000 0.877 116 V CB 1.780 33.050 31.823 -0.922 0.000 0.996 116 V HN 0.373 nan 8.190 nan 0.000 0.425 117 P HA 0.320 nan 4.420 nan 0.000 0.264 117 P C 0.379 177.721 177.300 0.071 0.000 1.183 117 P CA 0.266 63.403 63.100 0.062 0.000 0.763 117 P CB 0.158 31.930 31.700 0.119 0.000 0.807 118 L N 0.352 121.592 121.223 0.028 0.000 3.843 118 L HA -0.283 4.057 4.340 0.000 0.000 0.411 118 L C 1.639 178.530 176.870 0.035 0.000 1.205 118 L CA 0.531 55.375 54.840 0.006 0.000 0.945 118 L CB -1.761 40.285 42.059 -0.021 0.000 1.929 118 L HN 0.475 nan 8.230 nan 0.000 0.934 119 E N 0.475 120.700 120.200 0.041 0.000 2.097 119 E HA -0.277 4.073 4.350 0.000 0.000 0.196 119 E C 2.020 178.633 176.600 0.023 0.000 1.000 119 E CA 1.868 58.295 56.400 0.046 0.000 0.804 119 E CB 0.073 29.713 29.700 -0.100 0.000 0.740 119 E HN 0.570 nan 8.360 nan 0.000 0.454 120 S N -0.587 115.103 115.700 -0.017 0.000 2.348 120 S HA -0.039 4.431 4.470 0.000 0.000 0.219 120 S C 2.047 176.619 174.600 -0.046 0.000 1.033 120 S CA 0.857 59.048 58.200 -0.016 0.000 0.974 120 S CB -0.149 63.045 63.200 -0.010 0.000 0.868 120 S HN 0.217 nan 8.310 nan 0.000 0.459 121 R N -0.474 119.989 120.500 -0.062 0.000 2.080 121 R HA -0.043 4.297 4.340 0.000 0.000 0.236 121 R C 2.468 178.608 176.300 -0.266 0.000 1.137 121 R CA 2.097 58.144 56.100 -0.088 0.000 0.943 121 R CB -0.482 29.785 30.300 -0.055 0.000 0.846 121 R HN 0.470 nan 8.270 nan 0.000 0.431 122 C N -2.311 116.801 119.300 -0.313 0.000 2.525 122 C HA 0.148 4.608 4.460 0.000 0.000 0.291 122 C C 1.954 176.541 174.990 -0.673 0.000 1.351 122 C CA -0.276 58.465 59.018 -0.463 0.000 1.771 122 C CB -0.376 27.156 27.740 -0.347 0.000 2.177 122 C HN 0.478 nan 8.230 nan 0.000 0.510 123 Y N -0.165 119.903 120.300 -0.387 0.000 2.500 123 Y HA 0.063 4.613 4.550 0.001 0.000 0.270 123 Y C 0.847 176.622 175.900 -0.209 0.000 1.134 123 Y CA 0.472 58.416 58.100 -0.260 0.000 1.293 123 Y CB -0.184 38.176 38.460 -0.167 0.000 1.063 123 Y HN 0.410 nan 8.280 nan 0.000 0.534 124 H N 0.171 119.296 119.070 0.092 0.000 2.692 124 H HA -0.226 4.331 4.556 0.000 0.000 0.316 124 H C 0.105 175.455 175.328 0.037 0.000 1.176 124 H CA 0.732 56.808 56.048 0.045 0.000 1.142 124 H CB -2.180 27.600 29.762 0.030 0.000 1.475 124 H HN 0.545 nan 8.280 nan 0.000 0.423 125 N N -0.324 118.421 118.700 0.076 0.000 2.639 125 N HA -0.238 4.503 4.740 0.000 0.000 0.247 125 N C 1.337 176.850 175.510 0.006 0.000 1.113 125 N CA 1.432 54.489 53.050 0.012 0.000 0.740 125 N CB -0.284 38.202 38.487 -0.001 0.000 1.032 125 N HN 0.672 nan 8.380 nan 0.000 0.547 126 K N 0.221 120.651 120.400 0.050 0.000 2.393 126 K HA 0.075 4.395 4.320 0.000 0.000 0.193 126 K C 0.416 177.002 176.600 -0.023 0.000 1.026 126 K CA -0.335 55.975 56.287 0.039 0.000 1.064 126 K CB 0.151 32.714 32.500 0.104 0.000 0.833 126 K HN 0.050 nan 8.250 nan 0.000 0.521 127 L N 2.776 123.929 121.223 -0.117 0.000 2.418 127 L HA 0.019 4.360 4.340 0.000 0.000 0.274 127 L C -0.490 176.245 176.870 -0.225 0.000 1.135 127 L CA 0.411 55.093 54.840 -0.263 0.000 0.870 127 L CB 0.775 42.439 42.059 -0.658 0.000 1.154 127 L HN -0.021 nan 8.230 nan 0.000 0.462 128 D N 3.906 124.207 120.400 -0.164 0.000 2.483 128 D HA 0.090 4.730 4.640 0.000 0.000 0.220 128 D C 0.941 177.139 176.300 -0.170 0.000 1.173 128 D CA 0.056 53.975 54.000 -0.136 0.000 0.964 128 D CB 0.506 41.261 40.800 -0.074 0.000 1.046 128 D HN 0.514 nan 8.370 nan 0.000 0.517 129 K N 1.668 121.929 120.400 -0.231 0.000 2.152 129 K HA -0.211 4.109 4.320 0.000 0.000 0.206 129 K C 1.592 178.099 176.600 -0.155 0.000 1.048 129 K CA 1.212 57.343 56.287 -0.260 0.000 0.933 129 K CB 0.165 32.484 32.500 -0.301 0.000 0.721 129 K HN 0.520 nan 8.250 nan 0.000 0.447 130 Q N 0.500 120.233 119.800 -0.112 0.000 2.291 130 Q HA -0.161 4.179 4.340 0.000 0.000 0.205 130 Q C 1.859 177.835 176.000 -0.039 0.000 0.970 130 Q CA 1.124 56.886 55.803 -0.069 0.000 0.876 130 Q CB 0.071 28.775 28.738 -0.056 0.000 0.935 130 Q HN 0.380 nan 8.270 nan 0.000 0.455 131 E N 0.605 120.781 120.200 -0.039 0.000 2.442 131 E HA -0.084 4.267 4.350 0.000 0.000 0.195 131 E C 0.839 177.452 176.600 0.022 0.000 1.030 131 E CA 0.271 56.667 56.400 -0.007 0.000 0.869 131 E CB 0.303 29.998 29.700 -0.009 0.000 0.857 131 E HN 0.363 nan 8.360 nan 0.000 0.505 132 L N 1.363 122.592 121.223 0.010 0.000 2.965 132 L HA 0.386 4.726 4.340 0.000 0.000 0.254 132 L C 0.467 177.430 176.870 0.155 0.000 1.220 132 L CA -0.489 54.402 54.840 0.085 0.000 1.023 132 L CB 0.734 42.826 42.059 0.055 0.000 1.355 132 L HN 0.036 nan 8.230 nan 0.000 0.545 133 A N 0.774 123.658 122.820 0.107 0.000 2.462 133 A HA 0.590 4.910 4.320 0.000 0.000 0.243 133 A C 0.810 178.503 177.584 0.182 0.000 1.076 133 A CA -0.017 52.109 52.037 0.148 0.000 0.773 133 A CB 0.326 19.355 19.000 0.050 0.000 1.010 133 A HN 0.313 nan 8.150 nan 0.000 0.493 134 A N 2.140 125.079 122.820 0.199 0.000 2.546 134 A HA 0.277 4.597 4.320 0.000 0.000 0.243 134 A C 0.742 178.383 177.584 0.094 0.000 1.063 134 A CA 0.158 52.234 52.037 0.065 0.000 0.757 134 A CB -0.122 18.832 19.000 -0.078 0.000 0.991 134 A HN 0.865 nan 8.150 nan 0.000 0.503 135 K N 2.703 123.163 120.400 0.100 0.000 2.436 135 K HA 0.132 4.452 4.320 0.000 0.000 0.282 135 K C 0.543 177.227 176.600 0.140 0.000 1.044 135 K CA 0.371 56.718 56.287 0.098 0.000 1.028 135 K CB 0.180 32.723 32.500 0.073 0.000 0.919 135 K HN 0.845 nan 8.250 nan 0.000 0.474 136 S N 2.026 117.799 115.700 0.122 0.000 2.593 136 S HA 0.283 4.753 4.470 0.000 0.000 0.269 136 S C -0.070 174.603 174.600 0.121 0.000 1.334 136 S CA -1.013 57.272 58.200 0.141 0.000 1.015 136 S CB 1.552 64.814 63.200 0.102 0.000 0.912 136 S HN 0.315 nan 8.310 nan 0.000 0.541 137 V N 2.124 122.101 119.914 0.106 0.000 2.540 137 V HA 0.414 4.535 4.120 0.000 0.000 0.302 137 V C 0.242 176.352 176.094 0.027 0.000 1.035 137 V CA -0.980 61.335 62.300 0.025 0.000 0.873 137 V CB 1.697 33.500 31.823 -0.034 0.000 0.992 137 V HN 0.890 nan 8.190 nan 0.000 0.428 138 R N 2.568 123.053 120.500 -0.025 0.000 2.484 138 R HA 0.354 4.694 4.340 0.000 0.000 0.293 138 R C -0.816 175.589 176.300 0.174 0.000 1.023 138 R CA -0.018 56.117 56.100 0.058 0.000 1.037 138 R CB 0.542 30.833 30.300 -0.016 0.000 0.951 138 R HN 0.481 nan 8.270 nan 0.000 0.418 139 V N 3.595 123.662 119.914 0.255 0.000 2.495 139 V HA 0.316 4.436 4.120 0.000 0.000 0.298 139 V C -0.061 176.210 176.094 0.296 0.000 1.031 139 V CA -0.613 61.871 62.300 0.307 0.000 0.871 139 V CB 1.847 33.796 31.823 0.210 0.000 0.988 139 V HN 0.782 nan 8.190 nan 0.000 0.432 140 E N 1.551 121.907 120.200 0.259 0.000 2.416 140 E HA 0.729 5.079 4.350 0.000 0.000 0.273 140 E C -0.964 175.665 176.600 0.047 0.000 0.935 140 E CA -0.794 55.619 56.400 0.022 0.000 0.784 140 E CB 2.734 32.259 29.700 -0.291 0.000 1.301 140 E HN 0.800 nan 8.360 nan 0.000 0.454 141 T N -1.550 113.014 114.554 0.017 0.000 2.906 141 T HA 0.586 4.937 4.350 0.000 0.000 0.295 141 T C -1.434 173.344 174.700 0.131 0.000 1.075 141 T CA -0.711 61.418 62.100 0.050 0.000 1.005 141 T CB 1.185 69.977 68.868 -0.127 0.000 1.136 141 T HN 0.537 nan 8.240 nan 0.000 0.498 142 Y N 1.553 121.907 120.300 0.090 0.000 2.307 142 Y HA 0.406 4.957 4.550 0.000 0.000 0.323 142 Y C -0.427 175.609 175.900 0.227 0.000 1.100 142 Y CA -0.764 57.421 58.100 0.142 0.000 1.140 142 Y CB 1.010 39.574 38.460 0.172 0.000 1.159 142 Y HN 0.811 nan 8.280 nan 0.000 0.436 143 K N 3.992 124.244 120.400 -0.247 0.000 3.035 143 K HA -0.219 4.101 4.320 0.000 0.000 0.262 143 K C 0.929 177.470 176.600 -0.098 0.000 1.024 143 K CA 1.224 57.461 56.287 -0.083 0.000 0.748 143 K CB -1.916 30.680 32.500 0.160 0.000 1.247 143 K HN 1.513 nan 8.250 nan 0.000 0.482 144 G N -1.315 107.288 108.800 -0.329 0.000 2.268 144 G HA2 -0.347 3.613 3.960 0.000 0.000 0.240 144 G HA3 -0.347 3.613 3.960 0.000 0.000 0.240 144 G C 0.204 174.210 174.900 -1.490 0.000 1.010 144 G CA 0.086 44.650 45.100 -0.893 0.000 0.618 144 G HN 0.233 nan 8.290 nan 0.000 0.516 145 F N 1.646 121.078 119.950 -0.864 0.000 2.495 145 F HA 0.552 5.079 4.527 0.000 0.000 0.365 145 F C 1.186 176.793 175.800 -0.322 0.000 1.090 145 F CA -0.167 57.454 58.000 -0.631 0.000 1.235 145 F CB 0.606 39.234 39.000 -0.620 0.000 1.119 145 F HN 0.004 nan 8.300 nan 0.000 0.562 146 I N 4.585 124.999 120.570 -0.260 0.000 2.336 146 I HA 0.285 4.456 4.170 0.000 0.000 0.292 146 I C -0.681 175.396 176.117 -0.067 0.000 0.991 146 I CA -0.395 60.813 61.300 -0.153 0.000 1.227 146 I CB 0.680 38.489 38.000 -0.317 0.000 1.366 146 I HN 0.321 nan 8.210 nan 0.000 0.466 147 F N 3.302 123.311 119.950 0.099 0.000 2.507 147 F HA 0.761 5.288 4.527 0.000 0.000 0.327 147 F C 0.760 176.756 175.800 0.326 0.000 1.068 147 F CA -0.706 57.441 58.000 0.244 0.000 0.965 147 F CB 1.962 41.155 39.000 0.322 0.000 1.192 147 F HN 0.372 nan 8.300 nan 0.000 0.476 148 G N -0.205 108.856 108.800 0.434 0.000 2.498 148 G HA2 0.577 4.537 3.960 0.000 0.000 0.312 148 G HA3 0.577 4.537 3.960 0.000 0.000 0.312 148 G C -2.064 172.741 174.900 -0.158 0.000 1.230 148 G CA -0.793 44.414 45.100 0.178 0.000 0.968 148 G HN 0.894 nan 8.290 nan 0.000 0.481 149 C N 0.812 119.773 119.300 -0.565 0.000 2.782 149 C HA 0.603 5.064 4.460 0.000 0.000 0.328 149 C C 0.535 175.143 174.990 -0.637 0.000 1.145 149 C CA -0.690 57.790 59.018 -0.897 0.000 1.358 149 C CB 0.646 27.219 27.740 -1.946 0.000 1.841 149 C HN 0.936 nan 8.230 nan 0.000 0.477 150 H N 1.036 119.949 119.070 -0.260 0.000 2.563 150 H HA 0.147 4.703 4.556 0.000 0.000 0.264 150 H C -0.133 175.123 175.328 -0.120 0.000 0.957 150 H CA 0.560 56.523 56.048 -0.142 0.000 1.173 150 H CB 0.339 30.049 29.762 -0.086 0.000 1.420 150 H HN 0.639 nan 8.280 nan 0.000 0.551 151 D N 1.900 122.258 120.400 -0.070 0.000 2.373 151 D HA 0.090 4.730 4.640 0.000 0.000 0.227 151 D C -1.510 174.769 176.300 -0.036 0.000 1.091 151 D CA -2.346 51.654 54.000 -0.001 0.000 0.840 151 D CB 1.998 42.860 40.800 0.103 0.000 1.060 151 D HN 0.050 nan 8.370 nan 0.000 0.502 152 P HA -0.078 nan 4.420 nan 0.000 0.221 152 P C 0.451 177.766 177.300 0.025 0.000 1.150 152 P CA 0.820 63.927 63.100 0.012 0.000 0.800 152 P CB 0.462 32.178 31.700 0.027 0.000 0.787 153 E N -0.102 120.130 120.200 0.055 0.000 2.481 153 E HA 0.175 4.525 4.350 0.000 0.000 0.195 153 E C 0.888 177.501 176.600 0.022 0.000 1.047 153 E CA -0.303 56.141 56.400 0.073 0.000 0.867 153 E CB -0.109 29.664 29.700 0.122 0.000 0.858 153 E HN 0.211 nan 8.360 nan 0.000 0.513 154 A N 3.351 126.136 122.820 -0.057 0.000 2.445 154 A HA 0.182 4.503 4.320 0.000 0.000 0.242 154 A C -1.929 175.439 177.584 -0.360 0.000 1.075 154 A CA -1.159 50.609 52.037 -0.447 0.000 0.777 154 A CB -0.126 18.668 19.000 -0.344 0.000 1.013 154 A HN -0.058 nan 8.150 nan 0.000 0.493 155 P HA 0.100 nan 4.420 nan 0.000 0.271 155 P C 0.256 177.569 177.300 0.021 0.000 1.244 155 P CA -0.051 62.887 63.100 -0.271 0.000 0.793 155 P CB 0.255 31.714 31.700 -0.401 0.000 0.984 156 S N 0.468 116.146 115.700 -0.037 0.000 2.563 156 S HA -0.055 4.416 4.470 0.000 0.000 0.284 156 S C 1.337 175.693 174.600 -0.406 0.000 1.331 156 S CA -0.505 57.623 58.200 -0.119 0.000 1.047 156 S CB -0.204 62.925 63.200 -0.118 0.000 0.859 156 S HN 0.434 nan 8.310 nan 0.000 0.514 157 L N 2.545 123.186 121.223 -0.970 0.000 2.043 157 L HA -0.160 4.180 4.340 0.000 0.000 0.212 157 L C 2.492 178.971 176.870 -0.652 0.000 1.075 157 L CA 2.574 56.610 54.840 -1.339 0.000 0.752 157 L CB -1.192 39.964 42.059 -1.505 0.000 0.891 157 L HN 0.980 nan 8.230 nan 0.000 0.432 158 E N -2.087 117.864 120.200 -0.415 0.000 2.208 158 E HA -0.187 4.164 4.350 0.000 0.000 0.193 158 E C 1.489 177.955 176.600 -0.225 0.000 0.988 158 E CA 1.049 57.259 56.400 -0.316 0.000 0.828 158 E CB -0.464 29.168 29.700 -0.114 0.000 0.763 158 E HN 0.467 nan 8.360 nan 0.000 0.478 159 D N 0.593 120.891 120.400 -0.171 0.000 2.117 159 D HA -0.163 4.477 4.640 0.000 0.000 0.198 159 D C 1.645 177.890 176.300 -0.090 0.000 0.982 159 D CA 0.939 54.883 54.000 -0.093 0.000 0.828 159 D CB -0.415 40.340 40.800 -0.076 0.000 0.967 159 D HN 0.275 nan 8.370 nan 0.000 0.464 160 Y N 1.382 121.487 120.300 -0.324 0.000 2.128 160 Y HA -0.192 4.358 4.550 0.000 0.000 0.284 160 Y C 2.147 177.952 175.900 -0.158 0.000 1.154 160 Y CA 1.471 59.331 58.100 -0.400 0.000 1.149 160 Y CB -0.284 38.041 38.460 -0.224 0.000 0.976 160 Y HN -0.085 nan 8.280 nan 0.000 0.505 161 L N -0.380 120.725 121.223 -0.196 0.000 2.093 161 L HA -0.020 4.320 4.340 0.000 0.000 0.208 161 L C 2.188 179.024 176.870 -0.056 0.000 1.085 161 L CA 0.738 55.432 54.840 -0.244 0.000 0.755 161 L CB -1.422 40.373 42.059 -0.440 0.000 0.904 161 L HN 0.564 nan 8.230 nan 0.000 0.435 162 G N 0.657 109.415 108.800 -0.070 0.000 2.651 162 G HA2 -0.425 3.535 3.960 0.000 0.000 0.315 162 G HA3 -0.425 3.535 3.960 0.000 0.000 0.315 162 G C 0.737 175.648 174.900 0.018 0.000 1.258 162 G CA 0.769 45.867 45.100 -0.003 0.000 1.002 162 G HN 0.425 nan 8.290 nan 0.000 0.551 163 E N 0.023 120.254 120.200 0.051 0.000 2.409 163 E HA 0.043 4.393 4.350 0.000 0.000 0.198 163 E C 2.094 178.845 176.600 0.251 0.000 1.024 163 E CA 0.702 57.166 56.400 0.106 0.000 0.861 163 E CB -0.050 29.702 29.700 0.087 0.000 0.788 163 E HN 0.440 nan 8.360 nan 0.000 0.521 164 F N 1.572 121.583 119.950 0.101 0.000 2.293 164 F HA -0.114 4.413 4.527 0.000 0.000 0.300 164 F C 2.162 178.011 175.800 0.081 0.000 1.086 164 F CA 0.717 58.840 58.000 0.205 0.000 1.375 164 F CB 0.213 39.256 39.000 0.073 0.000 1.045 164 F HN -0.128 nan 8.300 nan 0.000 0.516 165 R N -0.325 120.124 120.500 -0.084 0.000 2.140 165 R HA -0.296 4.045 4.340 0.000 0.000 0.250 165 R C 2.137 178.337 176.300 -0.167 0.000 1.150 165 R CA 2.128 58.104 56.100 -0.207 0.000 0.966 165 R CB -1.256 28.947 30.300 -0.162 0.000 0.869 165 R HN 0.417 nan 8.270 nan 0.000 0.445 166 F N 0.734 120.512 119.950 -0.286 0.000 2.120 166 F HA -0.299 4.228 4.527 0.000 0.000 0.300 166 F C 1.639 177.090 175.800 -0.582 0.000 1.095 166 F CA 1.585 59.324 58.000 -0.434 0.000 1.249 166 F CB -0.295 38.387 39.000 -0.530 0.000 0.995 166 F HN -0.020 nan 8.300 nan 0.000 0.480 167 Y N -0.490 119.706 120.300 -0.174 0.000 2.301 167 Y HA -0.001 4.549 4.550 0.000 0.000 0.295 167 Y C 2.371 177.973 175.900 -0.497 0.000 1.119 167 Y CA 0.822 58.719 58.100 -0.338 0.000 1.162 167 Y CB -0.585 37.617 38.460 -0.430 0.000 1.046 167 Y HN -0.005 nan 8.280 nan 0.000 0.538 168 L N -0.097 120.761 121.223 -0.608 0.000 2.017 168 L HA -0.242 4.098 4.340 0.000 0.000 0.208 168 L C 1.901 178.454 176.870 -0.528 0.000 1.073 168 L CA 1.379 55.703 54.840 -0.860 0.000 0.745 168 L CB -0.578 40.837 42.059 -1.073 0.000 0.894 168 L HN 0.213 nan 8.230 nan 0.000 0.432 169 D N -0.171 120.018 120.400 -0.353 0.000 2.192 169 D HA -0.225 4.415 4.640 0.000 0.000 0.189 169 D C 2.043 177.944 176.300 -0.666 0.000 1.007 169 D CA 2.109 55.874 54.000 -0.392 0.000 0.859 169 D CB -0.553 39.949 40.800 -0.496 0.000 0.936 169 D HN 0.294 nan 8.370 nan 0.000 0.447 170 T N 0.938 115.009 114.554 -0.805 0.000 2.653 170 T HA -0.185 4.165 4.350 0.000 0.000 0.268 170 T C 2.188 176.768 174.700 -0.201 0.000 1.035 170 T CA 1.895 63.646 62.100 -0.582 0.000 1.154 170 T CB -0.315 68.376 68.868 -0.294 0.000 0.862 170 T HN 0.468 nan 8.240 nan 0.000 0.441 171 I N -3.807 116.549 120.570 -0.356 0.000 3.039 171 I HA 0.235 4.405 4.170 0.000 0.000 0.270 171 I C 2.098 178.275 176.117 0.100 0.000 1.150 171 I CA 0.077 61.171 61.300 -0.343 0.000 1.448 171 I CB -0.301 36.995 38.000 -1.174 0.000 1.197 171 I HN 0.083 nan 8.210 nan 0.000 0.450 172 W N 2.243 123.440 121.300 -0.172 0.000 2.436 172 W HA 0.070 4.731 4.660 0.000 0.000 0.284 172 W C 2.558 179.139 176.519 0.103 0.000 1.225 172 W CA 0.986 58.342 57.345 0.018 0.000 1.271 172 W CB -0.342 29.121 29.460 0.005 0.000 1.114 172 W HN 0.313 nan 8.180 nan 0.000 0.559 173 E N -1.193 119.180 120.200 0.289 0.000 2.094 173 E HA 0.212 4.562 4.350 0.000 0.000 0.193 173 E C 1.549 178.316 176.600 0.279 0.000 0.950 173 E CA 1.032 57.580 56.400 0.247 0.000 0.842 173 E CB -0.107 29.746 29.700 0.255 0.000 0.816 173 E HN 0.014 nan 8.360 nan 0.000 0.465 174 G N -0.509 108.475 108.800 0.305 0.000 2.575 174 G HA2 -0.319 3.642 3.960 0.000 0.000 0.267 174 G HA3 -0.319 3.642 3.960 0.000 0.000 0.267 174 G C 0.553 175.547 174.900 0.156 0.000 1.264 174 G CA -0.094 45.194 45.100 0.313 0.000 0.935 174 G HN 0.502 nan 8.290 nan 0.000 0.568 175 G N -0.098 108.701 108.800 -0.001 0.000 3.233 175 G HA2 0.640 4.601 3.960 0.000 0.000 0.234 175 G HA3 0.640 4.601 3.960 0.000 0.000 0.234 175 G C 0.718 175.599 174.900 -0.031 0.000 1.137 175 G CA 1.342 46.371 45.100 -0.118 0.000 0.763 175 G HN 1.573 nan 8.290 nan 0.000 0.549 176 G N -0.487 108.380 108.800 0.112 0.000 3.302 176 G HA2 0.468 4.428 3.960 0.000 0.000 0.170 176 G HA3 0.468 4.428 3.960 0.000 0.000 0.170 176 G C 0.901 175.888 174.900 0.146 0.000 1.119 176 G CA 0.472 45.647 45.100 0.125 0.000 0.826 176 G HN 0.329 nan 8.290 nan 0.000 0.646 177 A N -1.174 121.759 122.820 0.188 0.000 2.251 177 A HA 0.578 4.898 4.320 0.000 0.000 0.209 177 A C 1.266 178.927 177.584 0.128 0.000 1.187 177 A CA 1.420 53.531 52.037 0.123 0.000 0.823 177 A CB -0.915 18.141 19.000 0.093 0.000 0.846 177 A HN 2.439 nan 8.150 nan 0.000 0.486 178 G N -1.508 107.410 108.800 0.196 0.000 2.655 178 G HA2 -0.038 3.922 3.960 0.000 0.000 0.680 178 G HA3 -0.038 3.922 3.960 0.000 0.000 0.680 178 G C -0.633 174.340 174.900 0.123 0.000 1.302 178 G CA -0.507 44.706 45.100 0.189 0.000 0.872 178 G HN 0.534 nan 8.290 nan 0.000 0.540 179 L N 0.905 122.197 121.223 0.116 0.000 2.360 179 L HA 0.745 5.085 4.340 0.000 0.000 0.271 179 L C 0.828 177.498 176.870 -0.334 0.000 1.057 179 L CA -0.580 54.243 54.840 -0.028 0.000 0.803 179 L CB 1.562 43.684 42.059 0.106 0.000 1.207 179 L HN 0.996 nan 8.230 nan 0.000 0.445 180 E N 1.980 121.822 120.200 -0.596 0.000 2.459 180 E HA 0.612 4.962 4.350 0.000 0.000 0.275 180 E C -1.520 174.515 176.600 -0.942 0.000 0.987 180 E CA -1.013 54.599 56.400 -1.313 0.000 0.828 180 E CB 1.742 30.764 29.700 -1.130 0.000 1.428 180 E HN 0.333 nan 8.360 nan 0.000 0.457 181 L N 1.206 121.804 121.223 -1.042 0.000 2.309 181 L HA 0.463 4.803 4.340 0.000 0.000 0.282 181 L C -0.450 176.190 176.870 -0.382 0.000 1.036 181 L CA -0.997 53.452 54.840 -0.653 0.000 0.806 181 L CB 1.281 42.853 42.059 -0.812 0.000 1.220 181 L HN 0.440 nan 8.230 nan 0.000 0.429 182 L N 2.379 123.490 121.223 -0.186 0.000 2.287 182 L HA 0.635 4.975 4.340 0.000 0.000 0.287 182 L C 0.267 177.195 176.870 0.096 0.000 1.022 182 L CA -0.106 54.690 54.840 -0.073 0.000 0.814 182 L CB 1.541 43.549 42.059 -0.084 0.000 1.217 182 L HN 0.748 nan 8.230 nan 0.000 0.420 183 G N 4.224 113.097 108.800 0.121 0.000 2.971 183 G HA2 0.604 4.564 3.960 0.000 0.000 0.235 183 G HA3 0.604 4.564 3.960 0.000 0.000 0.235 183 G C -2.600 172.305 174.900 0.008 0.000 1.351 183 G CA -0.766 44.415 45.100 0.135 0.000 1.039 183 G HN 0.470 nan 8.290 nan 0.000 0.563 184 P HA 0.229 nan 4.420 nan 0.000 0.268 184 P C -2.525 174.656 177.300 -0.198 0.000 1.208 184 P CA -0.602 62.448 63.100 -0.082 0.000 0.777 184 P CB 0.350 31.982 31.700 -0.113 0.000 0.875 185 P HA 0.238 nan 4.420 nan 0.000 0.278 185 P C -0.165 176.856 177.300 -0.465 0.000 1.238 185 P CA -0.255 62.441 63.100 -0.675 0.000 0.794 185 P CB 0.689 31.688 31.700 -1.168 0.000 0.955 186 M N 2.208 121.602 119.600 -0.344 0.000 2.245 186 M HA 0.166 4.646 4.480 0.000 0.000 0.344 186 M C 0.618 176.716 176.300 -0.337 0.000 1.170 186 M CA 0.835 55.975 55.300 -0.267 0.000 1.135 186 M CB 0.181 32.688 32.600 -0.155 0.000 1.574 186 M HN 0.178 nan 8.290 nan 0.000 0.452 187 K N 1.566 121.778 120.400 -0.314 0.000 2.427 187 K HA 0.641 4.961 4.320 0.000 0.000 0.252 187 K C -1.120 175.414 176.600 -0.111 0.000 0.931 187 K CA -0.733 55.380 56.287 -0.289 0.000 0.793 187 K CB 2.177 34.366 32.500 -0.519 0.000 1.211 187 K HN 0.794 nan 8.250 nan 0.000 0.426 188 S N 1.967 117.656 115.700 -0.018 0.000 2.579 188 S HA 0.552 5.022 4.470 0.000 0.000 0.272 188 S C -0.864 173.760 174.600 0.040 0.000 1.141 188 S CA -1.059 57.144 58.200 0.005 0.000 0.843 188 S CB 0.884 64.083 63.200 -0.002 0.000 1.122 188 S HN 0.435 nan 8.310 nan 0.000 0.468 189 L N 1.526 122.752 121.223 0.006 0.000 2.357 189 L HA 0.715 5.055 4.340 0.000 0.000 0.273 189 L C -1.014 175.814 176.870 -0.071 0.000 1.080 189 L CA -0.970 53.848 54.840 -0.036 0.000 0.803 189 L CB 1.297 43.298 42.059 -0.096 0.000 1.174 189 L HN 0.641 nan 8.230 nan 0.000 0.443 190 L N 2.093 123.274 121.223 -0.069 0.000 2.464 190 L HA 0.364 4.704 4.340 0.000 0.000 0.266 190 L C -0.421 176.424 176.870 -0.042 0.000 0.965 190 L CA -0.217 54.608 54.840 -0.026 0.000 0.833 190 L CB 1.637 43.787 42.059 0.152 0.000 1.296 190 L HN 0.391 nan 8.230 nan 0.000 0.405 191 H N 4.261 123.430 119.070 0.165 0.000 2.799 191 H HA 0.374 4.930 4.556 0.000 0.000 0.225 191 H C -0.273 175.226 175.328 0.284 0.000 1.904 191 H CA 0.054 56.249 56.048 0.245 0.000 1.344 191 H CB -0.068 29.826 29.762 0.220 0.000 1.744 191 H HN 0.680 nan 8.280 nan 0.000 0.542 192 C N -0.022 119.426 119.300 0.246 0.000 3.080 192 C HA 0.453 4.913 4.460 0.000 0.000 0.307 192 C C 0.450 175.474 174.990 0.057 0.000 1.311 192 C CA -1.318 57.774 59.018 0.124 0.000 1.533 192 C CB 1.635 29.388 27.740 0.022 0.000 1.970 192 C HN 0.602 nan 8.230 nan 0.000 0.467 193 N N 1.439 120.099 118.700 -0.067 0.000 2.479 193 N HA 0.034 4.774 4.740 0.000 0.000 0.257 193 N C 1.171 176.618 175.510 -0.106 0.000 1.232 193 N CA 0.175 53.179 53.050 -0.076 0.000 0.920 193 N CB 0.662 39.024 38.487 -0.208 0.000 1.105 193 N HN 1.024 nan 8.380 nan 0.000 0.444 194 W N 4.378 125.684 121.300 0.011 0.000 2.392 194 W HA -0.055 4.606 4.660 0.000 0.000 0.279 194 W C 0.699 177.162 176.519 -0.093 0.000 1.225 194 W CA 0.269 57.624 57.345 0.017 0.000 1.233 194 W CB -0.423 29.140 29.460 0.172 0.000 1.122 194 W HN 0.509 nan 8.180 nan 0.000 0.561 195 K N 0.990 120.930 120.400 -0.768 0.000 2.288 195 K HA -0.054 4.266 4.320 0.000 0.000 0.201 195 K C 2.070 178.351 176.600 -0.533 0.000 1.048 195 K CA 1.310 57.148 56.287 -0.748 0.000 0.956 195 K CB -0.083 32.027 32.500 -0.649 0.000 0.746 195 K HN 0.043 nan 8.250 nan 0.000 0.461 196 V N 2.008 121.532 119.914 -0.649 0.000 2.270 196 V HA -0.170 3.950 4.120 0.000 0.000 0.245 196 V C -0.833 174.986 176.094 -0.459 0.000 1.043 196 V CA 1.614 63.567 62.300 -0.579 0.000 1.014 196 V CB -1.457 29.974 31.823 -0.653 0.000 0.645 196 V HN 0.226 nan 8.190 nan 0.000 0.447 197 P HA -0.047 nan 4.420 nan 0.000 0.217 197 P C 1.954 178.866 177.300 -0.646 0.000 1.151 197 P CA 1.201 63.855 63.100 -0.743 0.000 0.828 197 P CB -0.073 30.639 31.700 -1.646 0.000 0.788 198 V N 2.289 121.774 119.914 -0.716 0.000 2.287 198 V HA -0.256 3.865 4.120 0.000 0.000 0.248 198 V C 2.867 178.610 176.094 -0.586 0.000 1.053 198 V CA 2.529 64.519 62.300 -0.517 0.000 1.027 198 V CB -1.589 30.020 31.823 -0.357 0.000 0.646 198 V HN 0.293 nan 8.190 nan 0.000 0.447 199 E N 0.595 120.352 120.200 -0.738 0.000 2.150 199 E HA -0.268 4.082 4.350 0.000 0.000 0.193 199 E C 2.091 178.294 176.600 -0.661 0.000 0.985 199 E CA 1.578 57.469 56.400 -0.848 0.000 0.814 199 E CB -0.601 28.710 29.700 -0.649 0.000 0.752 199 E HN 0.694 nan 8.360 nan 0.000 0.466 200 N N 0.126 118.606 118.700 -0.367 0.000 2.084 200 N HA -0.161 4.580 4.740 0.000 0.000 0.190 200 N C 1.613 177.033 175.510 -0.151 0.000 1.030 200 N CA 1.331 54.239 53.050 -0.236 0.000 0.849 200 N CB -0.185 38.166 38.487 -0.227 0.000 1.012 200 N HN 0.184 nan 8.380 nan 0.000 0.423 201 F N 0.616 120.465 119.950 -0.168 0.000 2.206 201 F HA -0.015 4.513 4.527 0.000 0.000 0.298 201 F C 2.404 178.156 175.800 -0.080 0.000 1.090 201 F CA 0.398 58.368 58.000 -0.050 0.000 1.323 201 F CB -0.566 38.418 39.000 -0.026 0.000 1.028 201 F HN -0.131 nan 8.300 nan 0.000 0.492 202 V N -1.031 118.868 119.914 -0.025 0.000 2.515 202 V HA -0.053 4.067 4.120 0.000 0.000 0.250 202 V C 1.902 177.974 176.094 -0.036 0.000 1.058 202 V CA 2.143 64.413 62.300 -0.050 0.000 1.064 202 V CB -0.235 31.498 31.823 -0.151 0.000 0.675 202 V HN 0.412 nan 8.190 nan 0.000 0.461 203 G N -1.602 107.118 108.800 -0.134 0.000 3.873 203 G HA2 0.088 4.048 3.960 0.000 0.000 0.232 203 G HA3 0.088 4.048 3.960 0.000 0.000 0.232 203 G C -0.150 174.846 174.900 0.160 0.000 1.097 203 G CA 0.319 45.415 45.100 -0.008 0.000 0.889 203 G HN 0.392 nan 8.290 nan 0.000 0.532 204 D N 1.266 121.746 120.400 0.134 0.000 2.564 204 D HA 0.384 5.024 4.640 0.000 0.000 0.226 204 D C 1.628 178.084 176.300 0.260 0.000 1.149 204 D CA -0.106 54.074 54.000 0.300 0.000 0.994 204 D CB 0.551 41.516 40.800 0.276 0.000 1.029 204 D HN 0.053 nan 8.370 nan 0.000 0.517 205 G N 1.186 109.957 108.800 -0.048 0.000 2.511 205 G HA2 -0.242 3.719 3.960 0.000 0.000 0.217 205 G HA3 -0.242 3.719 3.960 0.000 0.000 0.217 205 G C 1.284 176.201 174.900 0.028 0.000 1.133 205 G CA 0.106 45.015 45.100 -0.318 0.000 0.792 205 G HN 0.567 nan 8.290 nan 0.000 0.539 206 Y N 1.363 121.642 120.300 -0.036 0.000 2.165 206 Y HA -0.274 4.276 4.550 0.000 0.000 0.286 206 Y C 2.935 178.903 175.900 0.113 0.000 1.155 206 Y CA 1.591 59.703 58.100 0.020 0.000 1.164 206 Y CB 0.067 38.524 38.460 -0.005 0.000 0.978 206 Y HN 0.505 nan 8.280 nan 0.000 0.513 207 H N -1.463 117.651 119.070 0.074 0.000 2.524 207 H HA -0.070 4.486 4.556 0.000 0.000 0.282 207 H C 1.998 177.376 175.328 0.084 0.000 1.016 207 H CA 1.248 57.288 56.048 -0.012 0.000 1.270 207 H CB -0.923 28.833 29.762 -0.010 0.000 1.394 207 H HN 0.324 nan 8.280 nan 0.000 0.568 208 V N 1.563 121.241 119.914 -0.393 0.000 2.287 208 V HA -0.204 3.917 4.120 0.000 0.000 0.248 208 V C 3.031 179.125 176.094 0.001 0.000 1.053 208 V CA 2.062 64.226 62.300 -0.228 0.000 1.027 208 V CB -1.141 30.680 31.823 -0.004 0.000 0.646 208 V HN 0.665 nan 8.190 nan 0.000 0.447 209 G N -2.078 106.766 108.800 0.075 0.000 2.509 209 G HA2 -0.224 3.737 3.960 0.000 0.000 0.218 209 G HA3 -0.224 3.737 3.960 0.000 0.000 0.218 209 G C 1.360 176.317 174.900 0.094 0.000 1.124 209 G CA 0.404 45.564 45.100 0.101 0.000 0.776 209 G HN 0.589 nan 8.290 nan 0.000 0.547 210 W N 0.487 121.735 121.300 -0.087 0.000 2.783 210 W HA 0.035 4.695 4.660 0.000 0.000 0.287 210 W C 2.232 178.685 176.519 -0.109 0.000 1.085 210 W CA 1.142 58.427 57.345 -0.101 0.000 1.646 210 W CB -0.284 29.084 29.460 -0.152 0.000 1.135 210 W HN 0.147 nan 8.180 nan 0.000 0.548 211 T N 0.392 114.976 114.554 0.050 0.000 2.652 211 T HA -0.206 4.144 4.350 0.000 0.000 0.267 211 T C 1.000 175.541 174.700 -0.265 0.000 1.039 211 T CA 1.444 63.465 62.100 -0.132 0.000 1.153 211 T CB -0.624 68.132 68.868 -0.186 0.000 0.863 211 T HN 0.100 nan 8.240 nan 0.000 0.428 212 H N 0.391 119.451 119.070 -0.016 0.000 2.660 212 H HA 0.564 5.120 4.556 0.000 0.000 0.310 212 H C 1.847 177.126 175.328 -0.081 0.000 1.080 212 H CA 0.167 56.186 56.048 -0.049 0.000 1.145 212 H CB -0.481 29.256 29.762 -0.042 0.000 1.432 212 H HN 0.338 nan 8.280 nan 0.000 0.542 213 A N 1.252 124.025 122.820 -0.079 0.000 1.883 213 A HA -0.158 4.162 4.320 0.000 0.000 0.217 213 A C 2.641 180.170 177.584 -0.091 0.000 1.186 213 A CA 1.649 53.609 52.037 -0.128 0.000 0.624 213 A CB -0.599 18.222 19.000 -0.298 0.000 0.822 213 A HN 0.471 nan 8.150 nan 0.000 0.444 214 A N -0.143 122.623 122.820 -0.090 0.000 1.865 214 A HA 0.079 4.399 4.320 0.000 0.000 0.217 214 A C 2.555 180.119 177.584 -0.034 0.000 1.191 214 A CA 2.568 54.567 52.037 -0.063 0.000 0.623 214 A CB -1.188 17.778 19.000 -0.057 0.000 0.826 214 A HN 1.167 nan 8.150 nan 0.000 0.444 215 A N -0.642 122.170 122.820 -0.014 0.000 1.930 215 A HA 0.012 4.332 4.320 0.000 0.000 0.217 215 A C 2.196 179.775 177.584 -0.009 0.000 1.175 215 A CA 1.402 53.431 52.037 -0.012 0.000 0.627 215 A CB -0.533 18.456 19.000 -0.018 0.000 0.815 215 A HN 0.468 nan 8.150 nan 0.000 0.443 216 L N -0.501 120.722 121.223 0.001 0.000 2.017 216 L HA -0.137 4.204 4.340 0.000 0.000 0.208 216 L C 2.461 179.329 176.870 -0.004 0.000 1.073 216 L CA 1.283 56.124 54.840 0.002 0.000 0.745 216 L CB -1.088 40.978 42.059 0.012 0.000 0.894 216 L HN 0.516 nan 8.230 nan 0.000 0.432 217 G N -0.040 108.751 108.800 -0.015 0.000 3.122 217 G HA2 -0.086 3.874 3.960 0.000 0.000 0.201 217 G HA3 -0.086 3.874 3.960 0.000 0.000 0.201 217 G C 0.507 175.401 174.900 -0.010 0.000 1.214 217 G CA 0.276 45.366 45.100 -0.016 0.000 1.027 217 G HN 0.444 nan 8.290 nan 0.000 0.499 240 L N -0.544 120.792 121.223 0.188 0.000 2.403 240 L HA 0.630 4.970 4.340 0.000 0.000 0.253 240 L C -0.868 175.928 176.870 -0.123 0.000 1.045 240 L CA -0.933 53.898 54.840 -0.015 0.000 0.845 240 L CB 2.640 44.553 42.059 -0.244 0.000 1.447 240 L HN 0.627 nan 8.230 nan 0.000 0.411 241 Q N 0.746 120.299 119.800 -0.412 0.000 2.356 241 Q HA 0.674 5.015 4.340 0.000 0.000 0.270 241 Q C -1.810 173.685 176.000 -0.843 0.000 1.058 241 Q CA -0.496 55.049 55.803 -0.430 0.000 0.802 241 Q CB 2.900 31.520 28.738 -0.197 0.000 1.303 241 Q HN 0.243 nan 8.270 nan 0.000 0.444 242 F N -0.046 119.521 119.950 -0.638 0.000 2.551 242 F HA 0.708 5.235 4.527 0.000 0.000 0.316 242 F C 0.256 175.825 175.800 -0.385 0.000 1.089 242 F CA -0.729 56.889 58.000 -0.637 0.000 0.915 242 F CB 2.516 40.787 39.000 -1.214 0.000 1.186 242 F HN 0.367 nan 8.300 nan 0.000 0.456 243 T N 0.443 114.967 114.554 -0.050 0.000 2.883 243 T HA 0.757 5.107 4.350 0.000 0.000 0.296 243 T C -0.781 173.949 174.700 0.051 0.000 1.117 243 T CA -0.368 61.736 62.100 0.006 0.000 1.006 243 T CB 1.619 70.528 68.868 0.068 0.000 1.191 243 T HN 0.899 nan 8.240 nan 0.000 0.508 244 T N 0.078 114.564 114.554 -0.114 0.000 2.865 244 T HA 0.484 4.835 4.350 0.000 0.000 0.294 244 T C 1.055 175.125 174.700 -1.051 0.000 1.119 244 T CA -0.878 61.007 62.100 -0.357 0.000 1.007 244 T CB 1.655 70.447 68.868 -0.126 0.000 1.225 244 T HN 0.467 nan 8.240 nan 0.000 0.515 245 R N 0.170 119.667 120.500 -1.672 0.000 2.117 245 R HA -0.138 4.202 4.340 0.000 0.000 0.243 245 R C 0.721 176.039 176.300 -1.637 0.000 1.143 245 R CA 1.901 56.685 56.100 -2.193 0.000 0.968 245 R CB -0.851 28.300 30.300 -1.915 0.000 0.863 245 R HN 0.856 nan 8.270 nan 0.000 0.444 246 H N -1.715 116.506 119.070 -1.415 0.000 2.524 246 H HA 0.232 4.788 4.556 0.000 0.000 0.299 246 H C 1.002 175.057 175.328 -2.121 0.000 1.074 246 H CA 0.313 55.032 56.048 -2.214 0.000 1.115 246 H CB 0.668 29.459 29.762 -1.618 0.000 1.522 246 H HN 0.566 nan 8.280 nan 0.000 0.543 247 G N 0.229 108.305 108.800 -1.207 0.000 2.284 247 G HA2 -0.298 3.662 3.960 0.000 0.000 0.230 247 G HA3 -0.298 3.662 3.960 0.000 0.000 0.230 247 G C 0.108 174.861 174.900 -0.245 0.000 1.021 247 G CA -0.217 44.565 45.100 -0.530 0.000 0.619 247 G HN 0.481 nan 8.290 nan 0.000 0.510 248 H N 1.436 120.338 119.070 -0.279 0.000 2.972 248 H HA 0.478 5.034 4.556 0.000 0.000 0.343 248 H C 0.839 175.842 175.328 -0.542 0.000 1.054 248 H CA 1.010 56.722 56.048 -0.561 0.000 1.412 248 H CB 0.806 29.736 29.762 -1.387 0.000 1.385 248 H HN 1.057 nan 8.280 nan 0.000 0.600 249 G N 0.985 109.642 108.800 -0.238 0.000 2.576 249 G HA2 0.494 4.454 3.960 0.000 0.000 0.290 249 G HA3 0.494 4.454 3.960 0.000 0.000 0.290 249 G C -1.792 173.296 174.900 0.313 0.000 1.442 249 G CA -0.886 44.228 45.100 0.025 0.000 0.792 249 G HN 0.580 nan 8.290 nan 0.000 0.491 250 F N -1.850 118.177 119.950 0.129 0.000 2.741 250 F HA 0.830 5.357 4.527 0.000 0.000 0.311 250 F C -0.155 175.738 175.800 0.156 0.000 1.149 250 F CA -0.921 57.154 58.000 0.125 0.000 0.930 250 F CB 1.158 40.253 39.000 0.158 0.000 1.312 250 F HN 0.947 nan 8.300 nan 0.000 0.450 251 G N 0.524 109.526 108.800 0.336 0.000 2.420 251 G HA2 0.623 4.584 3.960 0.000 0.000 0.331 251 G HA3 0.623 4.584 3.960 0.000 0.000 0.331 251 G C -2.131 173.117 174.900 0.580 0.000 1.168 251 G CA -1.193 44.129 45.100 0.370 0.000 0.936 251 G HN 1.098 nan 8.290 nan 0.000 0.479 252 V N 2.736 122.945 119.914 0.491 0.000 2.588 252 V HA 0.608 4.729 4.120 0.000 0.000 0.304 252 V C -0.739 175.459 176.094 0.174 0.000 1.042 252 V CA -0.967 61.539 62.300 0.344 0.000 0.877 252 V CB 1.546 33.504 31.823 0.225 0.000 0.996 252 V HN 0.597 nan 8.190 nan 0.000 0.425 253 I N 6.104 126.671 120.570 -0.005 0.000 2.307 253 I HA 0.359 4.529 4.170 0.000 0.000 0.289 253 I C -0.069 176.106 176.117 0.095 0.000 1.021 253 I CA -0.579 60.636 61.300 -0.142 0.000 1.224 253 I CB 1.021 38.808 38.000 -0.355 0.000 1.376 253 I HN 0.525 nan 8.210 nan 0.000 0.470 254 D N 6.762 127.236 120.400 0.122 0.000 2.506 254 D HA -0.056 4.584 4.640 0.000 0.000 0.234 254 D C 0.557 176.949 176.300 0.153 0.000 1.143 254 D CA 0.767 54.868 54.000 0.167 0.000 0.871 254 D CB 0.374 41.270 40.800 0.161 0.000 1.190 254 D HN 0.510 nan 8.370 nan 0.000 0.459 255 N N 0.964 119.771 118.700 0.179 0.000 2.735 255 N HA -0.222 4.518 4.740 0.000 0.000 0.248 255 N C -0.029 175.568 175.510 0.144 0.000 1.083 255 N CA 0.964 54.106 53.050 0.153 0.000 0.703 255 N CB -1.034 37.526 38.487 0.122 0.000 1.005 255 N HN 0.539 nan 8.380 nan 0.000 0.550 256 A N -1.532 121.399 122.820 0.184 0.000 2.600 256 A HA 0.647 4.968 4.320 0.000 0.000 0.252 256 A C 1.880 179.620 177.584 0.261 0.000 1.200 256 A CA 0.967 53.110 52.037 0.177 0.000 0.981 256 A CB 0.136 19.209 19.000 0.121 0.000 1.207 256 A HN 0.407 nan 8.150 nan 0.000 0.577 257 A N 0.794 123.791 122.820 0.294 0.000 1.894 257 A HA -0.075 4.246 4.320 0.000 0.000 0.220 257 A C 2.260 180.109 177.584 0.442 0.000 1.237 257 A CA 2.531 54.768 52.037 0.334 0.000 0.660 257 A CB -1.000 18.133 19.000 0.221 0.000 0.835 257 A HN 1.389 nan 8.150 nan 0.000 0.461 258 A N -1.114 121.959 122.820 0.422 0.000 2.238 258 A HA 0.464 4.784 4.320 0.000 0.000 0.208 258 A C 2.180 179.943 177.584 0.298 0.000 1.177 258 A CA 1.286 53.640 52.037 0.528 0.000 0.804 258 A CB -0.813 18.466 19.000 0.466 0.000 0.823 258 A HN 1.242 nan 8.150 nan 0.000 0.482 259 A N 0.196 123.130 122.820 0.189 0.000 2.042 259 A HA -0.140 4.181 4.320 0.000 0.000 0.222 259 A C 1.483 179.098 177.584 0.053 0.000 1.167 259 A CA 1.880 53.973 52.037 0.093 0.000 0.649 259 A CB -0.439 18.581 19.000 0.034 0.000 0.809 259 A HN 0.517 nan 8.150 nan 0.000 0.457 260 I N -1.486 119.095 120.570 0.019 0.000 3.976 260 I HA 0.152 4.323 4.170 0.000 0.000 0.337 260 I C 0.206 176.291 176.117 -0.053 0.000 1.359 260 I CA -0.230 61.055 61.300 -0.025 0.000 1.098 260 I CB -0.312 37.658 38.000 -0.050 0.000 1.027 260 I HN 0.206 nan 8.210 nan 0.000 0.394 261 H N 0.030 119.152 119.070 0.087 0.000 2.646 261 H HA 0.272 4.828 4.556 0.000 0.000 0.325 261 H C 1.237 176.603 175.328 0.064 0.000 1.075 261 H CA -0.250 55.842 56.048 0.073 0.000 1.421 261 H CB 1.371 31.194 29.762 0.101 0.000 1.461 261 H HN -0.099 nan 8.280 nan 0.000 0.525 262 R N 2.172 122.779 120.500 0.178 0.000 2.055 262 R HA -0.036 4.304 4.340 0.000 0.000 0.226 262 R C 0.496 176.858 176.300 0.104 0.000 1.135 262 R CA 0.872 57.038 56.100 0.110 0.000 0.959 262 R CB -0.007 30.339 30.300 0.076 0.000 0.854 262 R HN 0.531 nan 8.270 nan 0.000 0.431 263 K N -0.033 120.427 120.400 0.101 0.000 2.149 263 K HA 0.092 4.412 4.320 0.000 0.000 0.245 263 K C 0.916 177.565 176.600 0.081 0.000 1.024 263 K CA 0.659 56.988 56.287 0.070 0.000 0.899 263 K CB 0.117 32.644 32.500 0.043 0.000 1.038 263 K HN 0.136 nan 8.250 nan 0.000 0.496 264 G N 0.508 109.341 108.800 0.056 0.000 2.798 264 G HA2 -0.197 3.763 3.960 0.000 0.000 0.202 264 G HA3 -0.197 3.763 3.960 0.000 0.000 0.202 264 G C 0.413 175.334 174.900 0.034 0.000 1.432 264 G CA 1.283 46.418 45.100 0.059 0.000 0.861 264 G HN 0.809 nan 8.290 nan 0.000 0.598 265 D N -2.421 117.992 120.400 0.021 0.000 2.574 265 D HA 0.024 4.665 4.640 0.000 0.000 0.166 265 D C 2.294 178.620 176.300 0.043 0.000 1.445 265 D CA 0.546 54.565 54.000 0.031 0.000 1.453 265 D CB -0.722 40.093 40.800 0.024 0.000 1.814 265 D HN 0.312 nan 8.370 nan 0.000 0.327 266 G N 0.873 109.702 108.800 0.049 0.000 2.422 266 G HA2 -0.241 3.720 3.960 0.000 0.000 0.218 266 G HA3 -0.241 3.720 3.960 0.000 0.000 0.218 266 G C 1.389 176.384 174.900 0.158 0.000 1.146 266 G CA 0.753 45.904 45.100 0.085 0.000 0.769 266 G HN 0.319 nan 8.290 nan 0.000 0.547 267 W N 1.111 122.352 121.300 -0.098 0.000 2.444 267 W HA -0.067 4.594 4.660 0.001 0.000 0.308 267 W C 2.239 178.762 176.519 0.007 0.000 1.183 267 W CA 0.745 58.033 57.345 -0.095 0.000 1.340 267 W CB -0.242 29.043 29.460 -0.291 0.000 1.138 267 W HN 0.134 nan 8.180 nan 0.000 0.510 268 N N 1.289 119.950 118.700 -0.065 0.000 2.049 268 N HA -0.294 4.446 4.740 0.000 0.000 0.198 268 N C 1.811 177.251 175.510 -0.115 0.000 1.030 268 N CA 2.357 55.333 53.050 -0.124 0.000 0.870 268 N CB -0.745 37.740 38.487 -0.004 0.000 1.045 268 N HN 0.231 nan 8.380 nan 0.000 0.434 269 K N -0.191 120.190 120.400 -0.031 0.000 2.057 269 K HA -0.201 4.120 4.320 0.000 0.000 0.207 269 K C 2.165 178.754 176.600 -0.020 0.000 1.049 269 K CA 1.119 57.398 56.287 -0.013 0.000 0.931 269 K CB -0.352 32.161 32.500 0.022 0.000 0.714 269 K HN 0.193 nan 8.250 nan 0.000 0.440 270 Y N 1.637 121.869 120.300 -0.113 0.000 2.165 270 Y HA -0.252 4.298 4.550 0.001 0.000 0.286 270 Y C 1.858 177.663 175.900 -0.158 0.000 1.155 270 Y CA 1.584 59.620 58.100 -0.106 0.000 1.164 270 Y CB -0.092 38.333 38.460 -0.058 0.000 0.978 270 Y HN 0.040 nan 8.280 nan 0.000 0.513 271 L N -0.424 120.686 121.223 -0.188 0.000 1.976 271 L HA -0.226 4.115 4.340 0.000 0.000 0.209 271 L C 2.539 179.403 176.870 -0.011 0.000 1.071 271 L CA 1.570 56.310 54.840 -0.167 0.000 0.746 271 L CB -0.697 41.128 42.059 -0.391 0.000 0.890 271 L HN 0.191 nan 8.230 nan 0.000 0.432 272 E N 0.401 120.568 120.200 -0.055 0.000 2.086 272 E HA -0.255 4.096 4.350 0.000 0.000 0.200 272 E C 1.702 178.271 176.600 -0.051 0.000 1.012 272 E CA 1.591 57.974 56.400 -0.028 0.000 0.812 272 E CB -0.547 29.135 29.700 -0.030 0.000 0.743 272 E HN 0.511 nan 8.360 nan 0.000 0.453 273 D N -0.518 119.821 120.400 -0.102 0.000 2.350 273 D HA -0.069 4.571 4.640 0.000 0.000 0.216 273 D C 1.621 177.816 176.300 -0.175 0.000 0.968 273 D CA 1.438 55.356 54.000 -0.136 0.000 0.894 273 D CB -0.088 40.611 40.800 -0.168 0.000 0.909 273 D HN 0.341 nan 8.370 nan 0.000 0.520 274 T N -2.451 112.004 114.554 -0.165 0.000 2.959 274 T HA 0.078 4.428 4.350 0.000 0.000 0.254 274 T C 1.774 176.381 174.700 -0.156 0.000 1.003 274 T CA -0.441 61.557 62.100 -0.171 0.000 0.950 274 T CB 0.248 68.994 68.868 -0.202 0.000 1.090 274 T HN 0.174 nan 8.240 nan 0.000 0.503 275 R N 1.952 122.429 120.500 -0.039 0.000 2.081 275 R HA 0.091 4.431 4.340 0.000 0.000 0.235 275 R C 2.590 178.820 176.300 -0.117 0.000 1.131 275 R CA 1.599 57.662 56.100 -0.062 0.000 0.960 275 R CB -1.521 28.852 30.300 0.122 0.000 0.856 275 R HN 0.323 nan 8.270 nan 0.000 0.436 276 G N 1.496 110.249 108.800 -0.080 0.000 2.513 276 G HA2 -0.401 3.559 3.960 0.000 0.000 0.219 276 G HA3 -0.401 3.559 3.960 0.000 0.000 0.219 276 G C 1.411 176.243 174.900 -0.113 0.000 1.160 276 G CA 1.221 46.275 45.100 -0.077 0.000 0.767 276 G HN 0.503 nan 8.290 nan 0.000 0.571 277 E N -0.062 120.048 120.200 -0.150 0.000 2.150 277 E HA -0.056 4.294 4.350 0.000 0.000 0.193 277 E C 2.608 179.069 176.600 -0.230 0.000 0.985 277 E CA 0.881 57.174 56.400 -0.179 0.000 0.814 277 E CB -0.207 29.390 29.700 -0.172 0.000 0.752 277 E HN 0.232 nan 8.360 nan 0.000 0.466 278 V N 0.785 120.543 119.914 -0.261 0.000 2.261 278 V HA -0.272 3.849 4.120 0.000 0.000 0.246 278 V C 2.556 178.596 176.094 -0.089 0.000 1.047 278 V CA 2.192 64.379 62.300 -0.189 0.000 1.015 278 V CB -0.673 30.897 31.823 -0.420 0.000 0.642 278 V HN 0.302 nan 8.190 nan 0.000 0.446 279 R N 0.218 120.668 120.500 -0.082 0.000 2.119 279 R HA -0.252 4.088 4.340 0.000 0.000 0.246 279 R C 2.508 178.767 176.300 -0.069 0.000 1.146 279 R CA 2.285 58.364 56.100 -0.036 0.000 0.962 279 R CB -0.369 29.919 30.300 -0.021 0.000 0.863 279 R HN 0.476 nan 8.270 nan 0.000 0.442 280 R N 0.388 120.816 120.500 -0.120 0.000 2.062 280 R HA -0.098 4.242 4.340 0.000 0.000 0.231 280 R C 2.062 178.241 176.300 -0.203 0.000 1.136 280 R CA 1.618 57.636 56.100 -0.136 0.000 0.948 280 R CB -0.130 30.087 30.300 -0.137 0.000 0.845 280 R HN 0.153 nan 8.270 nan 0.000 0.430 281 K N -0.787 119.398 120.400 -0.358 0.000 2.057 281 K HA -0.115 4.206 4.320 0.000 0.000 0.207 281 K C 1.609 177.859 176.600 -0.584 0.000 1.049 281 K CA 1.663 57.572 56.287 -0.631 0.000 0.931 281 K CB 0.079 31.889 32.500 -1.151 0.000 0.714 281 K HN 0.244 nan 8.250 nan 0.000 0.440 282 F N -0.962 118.917 119.950 -0.118 0.000 2.752 282 F HA 0.225 4.752 4.527 0.000 0.000 0.310 282 F C 0.786 176.517 175.800 -0.115 0.000 1.097 282 F CA -0.081 57.828 58.000 -0.152 0.000 1.238 282 F CB 1.489 40.358 39.000 -0.217 0.000 1.061 282 F HN 0.077 nan 8.300 nan 0.000 0.591 283 G N 0.619 109.461 108.800 0.071 0.000 2.570 283 G HA2 0.082 4.042 3.960 0.000 0.000 0.686 283 G HA3 0.082 4.042 3.960 0.000 0.000 0.686 283 G C 0.353 175.296 174.900 0.072 0.000 1.257 283 G CA -0.590 44.544 45.100 0.057 0.000 0.846 283 G HN 0.282 nan 8.290 nan 0.000 0.627 284 A N -0.574 122.285 122.820 0.066 0.000 2.121 284 A HA 0.158 4.478 4.320 0.000 0.000 0.218 284 A C 1.780 179.442 177.584 0.130 0.000 1.154 284 A CA 2.301 54.389 52.037 0.085 0.000 0.679 284 A CB -0.160 18.881 19.000 0.068 0.000 0.795 284 A HN 0.631 nan 8.150 nan 0.000 0.458 285 D N -0.844 119.638 120.400 0.137 0.000 2.348 285 D HA 0.036 4.676 4.640 0.000 0.000 0.211 285 D C 1.875 178.386 176.300 0.352 0.000 0.998 285 D CA 0.525 54.654 54.000 0.216 0.000 0.873 285 D CB -0.003 40.829 40.800 0.053 0.000 0.925 285 D HN 0.416 nan 8.370 nan 0.000 0.524 286 R N 0.220 120.841 120.500 0.201 0.000 2.223 286 R HA 0.098 4.438 4.340 0.000 0.000 0.198 286 R C 1.946 178.352 176.300 0.177 0.000 0.984 286 R CA 0.196 56.364 56.100 0.113 0.000 1.018 286 R CB 0.326 30.530 30.300 -0.160 0.000 0.945 286 R HN 0.118 nan 8.270 nan 0.000 0.479 287 E N 1.335 121.643 120.200 0.179 0.000 2.107 287 E HA -0.196 4.154 4.350 0.000 0.000 0.191 287 E C 1.942 178.705 176.600 0.273 0.000 0.982 287 E CA 0.702 57.223 56.400 0.201 0.000 0.809 287 E CB 0.149 29.924 29.700 0.125 0.000 0.756 287 E HN 0.155 nan 8.360 nan 0.000 0.459 288 R N 0.664 121.320 120.500 0.259 0.000 2.103 288 R HA -0.173 4.167 4.340 0.000 0.000 0.242 288 R C 2.285 178.777 176.300 0.320 0.000 1.142 288 R CA 1.556 57.821 56.100 0.274 0.000 0.960 288 R CB -0.293 30.180 30.300 0.287 0.000 0.858 288 R HN 0.239 nan 8.270 nan 0.000 0.439 289 L N -0.885 120.547 121.223 0.348 0.000 2.240 289 L HA -0.076 4.265 4.340 0.000 0.000 0.211 289 L C 2.307 179.511 176.870 0.556 0.000 1.106 289 L CA 0.677 55.771 54.840 0.424 0.000 0.793 289 L CB -0.550 41.697 42.059 0.313 0.000 0.927 289 L HN 0.203 nan 8.230 nan 0.000 0.446 290 Y N 1.112 121.569 120.300 0.262 0.000 2.333 290 Y HA -0.168 4.382 4.550 0.000 0.000 0.290 290 Y C 2.083 178.184 175.900 0.335 0.000 1.144 290 Y CA 1.431 59.633 58.100 0.171 0.000 1.228 290 Y CB 0.333 38.862 38.460 0.115 0.000 0.985 290 Y HN 0.074 nan 8.280 nan 0.000 0.542 291 V N -2.123 118.003 119.914 0.355 0.000 3.483 291 V HA 0.514 4.635 4.120 0.000 0.000 0.301 291 V C 0.844 177.128 176.094 0.316 0.000 1.389 291 V CA 0.213 62.666 62.300 0.253 0.000 1.101 291 V CB -0.481 31.467 31.823 0.208 0.000 0.971 291 V HN 0.215 nan 8.190 nan 0.000 0.434 292 G N -0.358 108.713 108.800 0.452 0.000 2.477 292 G HA2 0.370 4.331 3.960 0.000 0.000 0.304 292 G HA3 0.370 4.331 3.960 0.000 0.000 0.304 292 G C -0.877 174.391 174.900 0.612 0.000 1.175 292 G CA -0.501 44.883 45.100 0.473 0.000 0.907 292 G HN 0.457 nan 8.290 nan 0.000 0.509 293 H N 0.490 119.801 119.070 0.402 0.000 2.604 293 H HA 0.230 4.786 4.556 0.000 0.000 0.306 293 H C -0.988 174.697 175.328 0.595 0.000 1.075 293 H CA -0.375 55.914 56.048 0.401 0.000 1.357 293 H CB 0.601 30.462 29.762 0.165 0.000 1.426 293 H HN 0.336 nan 8.280 nan 0.000 0.470 294 W N 3.876 125.224 121.300 0.080 0.000 2.496 294 W HA 0.214 4.874 4.660 0.000 0.000 0.327 294 W C -0.022 176.598 176.519 0.170 0.000 1.086 294 W CA -1.167 56.326 57.345 0.247 0.000 1.222 294 W CB 0.118 29.705 29.460 0.211 0.000 1.304 294 W HN 0.599 nan 8.180 nan 0.000 0.547 295 N N 1.002 120.016 118.700 0.523 0.000 2.417 295 N HA 0.786 5.527 4.740 0.000 0.000 0.274 295 N C -0.264 175.381 175.510 0.224 0.000 0.987 295 N CA -0.619 52.619 53.050 0.314 0.000 0.912 295 N CB 2.036 40.688 38.487 0.276 0.000 1.177 295 N HN 0.491 nan 8.380 nan 0.000 0.490 296 G N -0.015 108.686 108.800 -0.166 0.000 2.725 296 G HA2 0.844 4.804 3.960 0.000 0.000 0.288 296 G HA3 0.844 4.804 3.960 0.000 0.000 0.288 296 G C -1.803 172.878 174.900 -0.364 0.000 1.399 296 G CA -0.959 43.980 45.100 -0.270 0.000 0.859 296 G HN 0.843 nan 8.290 nan 0.000 0.479 297 A N -0.452 122.359 122.820 -0.014 0.000 2.547 297 A HA 0.715 5.035 4.320 0.000 0.000 0.297 297 A C -1.239 176.541 177.584 0.327 0.000 1.056 297 A CA -0.536 51.590 52.037 0.148 0.000 0.688 297 A CB 1.196 20.268 19.000 0.119 0.000 1.282 297 A HN 0.687 nan 8.150 nan 0.000 0.400 298 I N 2.276 123.119 120.570 0.454 0.000 2.307 298 I HA 0.257 4.428 4.170 0.000 0.000 0.289 298 I C -0.204 176.313 176.117 0.666 0.000 1.021 298 I CA -0.404 61.224 61.300 0.546 0.000 1.224 298 I CB 0.872 39.217 38.000 0.575 0.000 1.376 298 I HN 0.678 nan 8.210 nan 0.000 0.470 299 F N 10.384 130.738 119.950 0.674 0.000 2.607 299 F HA 0.103 4.630 4.527 0.000 0.000 0.374 299 F C -1.371 174.808 175.800 0.632 0.000 1.104 299 F CA -1.136 57.196 58.000 0.552 0.000 1.296 299 F CB 0.694 39.844 39.000 0.251 0.000 1.085 299 F HN 0.389 nan 8.300 nan 0.000 0.584 300 P HA -0.077 nan 4.420 nan 0.000 0.217 300 P C -0.123 177.276 177.300 0.166 0.000 1.153 300 P CA 1.161 63.892 63.100 -0.615 0.000 0.843 300 P CB 0.161 31.277 31.700 -0.974 0.000 0.794 301 N N -1.127 117.715 118.700 0.237 0.000 2.377 301 N HA 0.058 4.799 4.740 0.000 0.000 0.259 301 N C -1.071 174.639 175.510 0.333 0.000 1.332 301 N CA -0.435 52.827 53.050 0.353 0.000 0.877 301 N CB -0.902 37.764 38.487 0.300 0.000 1.299 301 N HN -0.019 nan 8.380 nan 0.000 0.501 302 C N 1.591 121.067 119.300 0.293 0.000 2.322 302 C HA 0.841 5.301 4.460 0.000 0.000 0.324 302 C C 0.376 175.467 174.990 0.168 0.000 1.284 302 C CA -0.204 58.912 59.018 0.164 0.000 1.606 302 C CB 0.018 27.860 27.740 0.170 0.000 2.251 302 C HN 0.547 nan 8.230 nan 0.000 0.502 303 S N 4.662 120.379 115.700 0.027 0.000 2.671 303 S HA 0.976 5.446 4.470 0.000 0.000 0.299 303 S C -0.861 173.683 174.600 -0.094 0.000 1.116 303 S CA -0.546 57.629 58.200 -0.042 0.000 0.912 303 S CB 1.745 64.843 63.200 -0.169 0.000 1.130 303 S HN 1.611 nan 8.310 nan 0.000 0.501 304 F N -1.532 118.441 119.950 0.039 0.000 2.744 304 F HA 0.662 5.189 4.527 0.000 0.000 0.311 304 F C -2.490 173.496 175.800 0.310 0.000 1.144 304 F CA -1.396 56.678 58.000 0.124 0.000 0.938 304 F CB 0.825 39.924 39.000 0.165 0.000 1.292 304 F HN 0.575 nan 8.300 nan 0.000 0.444 305 L N 3.309 124.787 121.223 0.425 0.000 2.343 305 L HA 0.402 4.742 4.340 0.000 0.000 0.278 305 L C -1.339 175.644 176.870 0.188 0.000 0.996 305 L CA -0.942 54.026 54.840 0.213 0.000 0.831 305 L CB 1.801 43.854 42.059 -0.011 0.000 1.232 305 L HN 0.804 nan 8.230 nan 0.000 0.413 306 Y N 3.077 123.399 120.300 0.036 0.000 2.365 306 Y HA 0.557 5.107 4.550 0.000 0.000 0.340 306 Y C 0.889 176.603 175.900 -0.310 0.000 1.016 306 Y CA 1.287 59.268 58.100 -0.198 0.000 1.196 306 Y CB 1.172 39.285 38.460 -0.579 0.000 1.167 306 Y HN 0.796 nan 8.280 nan 0.000 0.509 307 G N 2.931 111.246 108.800 -0.809 0.000 2.780 307 G HA2 -0.327 3.633 3.960 0.000 0.000 0.237 307 G HA3 -0.327 3.633 3.960 0.000 0.000 0.237 307 G C 1.009 175.716 174.900 -0.322 0.000 1.965 307 G CA 0.066 44.967 45.100 -0.332 0.000 1.577 307 G HN 0.541 nan 8.290 nan 0.000 0.543 308 T N 1.762 116.209 114.554 -0.177 0.000 2.721 308 T HA -0.099 4.251 4.350 0.000 0.000 0.268 308 T C 1.266 175.779 174.700 -0.311 0.000 1.038 308 T CA 2.110 64.056 62.100 -0.256 0.000 1.145 308 T CB -0.432 68.449 68.868 0.023 0.000 0.858 308 T HN 1.076 nan 8.240 nan 0.000 0.459 309 N N 0.506 119.046 118.700 -0.266 0.000 2.815 309 N HA -0.119 4.622 4.740 0.000 0.000 0.249 309 N C -0.157 175.342 175.510 -0.020 0.000 1.114 309 N CA 0.916 53.846 53.050 -0.200 0.000 0.717 309 N CB -1.880 36.349 38.487 -0.431 0.000 1.074 309 N HN 0.473 nan 8.380 nan 0.000 0.555 310 T N -0.498 114.086 114.554 0.050 0.000 2.913 310 T HA 0.597 4.947 4.350 0.000 0.000 0.287 310 T C -0.734 174.145 174.700 0.299 0.000 1.008 310 T CA -0.234 61.960 62.100 0.156 0.000 1.067 310 T CB 0.413 69.368 68.868 0.144 0.000 0.996 310 T HN 0.189 nan 8.240 nan 0.000 0.513 311 F N 3.299 123.333 119.950 0.141 0.000 2.617 311 F HA 0.563 5.090 4.527 0.000 0.000 0.325 311 F C -0.743 175.137 175.800 0.132 0.000 1.179 311 F CA -0.755 57.362 58.000 0.195 0.000 0.965 311 F CB 1.242 40.373 39.000 0.218 0.000 1.232 311 F HN 0.472 nan 8.300 nan 0.000 0.461 312 K N 6.861 127.081 120.400 -0.299 0.000 2.371 312 K HA 0.706 5.027 4.320 0.000 0.000 0.251 312 K C -1.496 174.788 176.600 -0.527 0.000 0.934 312 K CA -0.833 55.201 56.287 -0.422 0.000 0.798 312 K CB 2.881 34.950 32.500 -0.717 0.000 1.204 312 K HN 0.509 nan 8.250 nan 0.000 0.427 313 I N 1.363 121.644 120.570 -0.483 0.000 2.465 313 I HA 0.326 4.496 4.170 0.000 0.000 0.291 313 I C -1.180 174.477 176.117 -0.767 0.000 1.014 313 I CA -0.521 60.487 61.300 -0.488 0.000 1.093 313 I CB 1.205 38.990 38.000 -0.358 0.000 1.267 313 I HN 0.472 nan 8.210 nan 0.000 0.431 314 W N 5.236 126.342 121.300 -0.323 0.000 2.295 314 W HA 0.380 5.040 4.660 0.000 0.000 0.333 314 W C -0.064 176.305 176.519 -0.250 0.000 0.990 314 W CA -0.476 56.749 57.345 -0.200 0.000 1.453 314 W CB 0.127 29.586 29.460 -0.001 0.000 1.263 314 W HN 0.329 nan 8.180 nan 0.000 0.380 315 H N 4.319 123.381 119.070 -0.012 0.000 2.800 315 H HA 0.153 4.709 4.556 0.000 0.000 0.291 315 H C -1.926 173.288 175.328 -0.191 0.000 1.076 315 H CA -2.085 53.836 56.048 -0.212 0.000 1.452 315 H CB 0.335 29.850 29.762 -0.412 0.000 1.461 315 H HN 0.089 nan 8.280 nan 0.000 0.488 316 P HA 0.142 nan 4.420 nan 0.000 0.271 316 P C -0.173 177.065 177.300 -0.103 0.000 1.218 316 P CA -0.340 62.708 63.100 -0.087 0.000 0.780 316 P CB 1.185 32.772 31.700 -0.188 0.000 0.901 317 R N 1.891 122.349 120.500 -0.070 0.000 2.681 317 R HA 0.511 4.851 4.340 0.000 0.000 0.277 317 R C 0.415 176.587 176.300 -0.213 0.000 1.563 317 R CA -0.229 55.804 56.100 -0.112 0.000 1.673 317 R CB 0.462 30.713 30.300 -0.082 0.000 1.258 317 R HN 0.901 nan 8.270 nan 0.000 0.650 318 G N 2.176 110.728 108.800 -0.413 0.000 2.828 318 G HA2 -0.212 3.748 3.960 0.000 0.000 0.463 318 G HA3 -0.212 3.748 3.960 0.000 0.000 0.463 318 G C -1.932 172.259 174.900 -1.181 0.000 1.394 318 G CA -0.808 43.677 45.100 -1.026 0.000 0.862 318 G HN 0.259 nan 8.290 nan 0.000 0.540 319 P HA 0.013 nan 4.420 nan 0.000 0.233 319 P C 0.608 177.641 177.300 -0.445 0.000 1.167 319 P CA 1.489 64.136 63.100 -0.754 0.000 0.770 319 P CB 0.038 31.264 31.700 -0.789 0.000 0.837 320 H N -1.439 117.450 119.070 -0.302 0.000 2.785 320 H HA 0.428 4.984 4.556 0.000 0.000 0.268 320 H C 0.173 175.528 175.328 0.044 0.000 1.153 320 H CA -0.232 55.686 56.048 -0.216 0.000 1.111 320 H CB 1.160 30.672 29.762 -0.416 0.000 1.633 320 H HN 0.301 nan 8.280 nan 0.000 0.576 321 E N 1.257 121.514 120.200 0.094 0.000 2.392 321 E HA 0.455 4.805 4.350 0.000 0.000 0.279 321 E C -1.342 175.309 176.600 0.084 0.000 0.964 321 E CA -0.932 55.545 56.400 0.130 0.000 0.777 321 E CB 2.265 32.048 29.700 0.139 0.000 1.249 321 E HN 0.117 nan 8.360 nan 0.000 0.449 322 I N -0.789 119.843 120.570 0.103 0.000 3.042 322 I HA 0.583 4.753 4.170 0.000 0.000 0.310 322 I C -0.967 175.208 176.117 0.097 0.000 1.117 322 I CA -0.742 60.637 61.300 0.133 0.000 1.003 322 I CB 1.943 40.113 38.000 0.283 0.000 1.228 322 I HN 0.483 nan 8.210 nan 0.000 0.443 323 E N 2.326 122.585 120.200 0.098 0.000 2.165 323 E HA 0.597 4.948 4.350 0.000 0.000 0.266 323 E C -1.813 174.901 176.600 0.189 0.000 0.889 323 E CA -0.914 55.575 56.400 0.149 0.000 0.756 323 E CB 2.092 31.883 29.700 0.151 0.000 1.131 323 E HN 0.703 nan 8.360 nan 0.000 0.411 324 V N 6.214 126.205 119.914 0.128 0.000 2.394 324 V HA 0.453 4.573 4.120 0.000 0.000 0.282 324 V C -1.387 174.766 176.094 0.098 0.000 1.031 324 V CA -0.474 61.748 62.300 -0.129 0.000 0.881 324 V CB 0.501 31.991 31.823 -0.555 0.000 0.982 324 V HN 0.659 nan 8.190 nan 0.000 0.451 325 W N 3.787 124.893 121.300 -0.324 0.000 2.429 325 W HA 0.660 5.321 4.660 0.000 0.000 0.314 325 W C 0.055 176.392 176.519 -0.305 0.000 1.062 325 W CA -0.724 56.483 57.345 -0.230 0.000 1.211 325 W CB 1.708 31.140 29.460 -0.046 0.000 1.305 325 W HN 0.458 nan 8.180 nan 0.000 0.476 326 T N 4.213 118.681 114.554 -0.144 0.000 2.815 326 T HA 0.459 4.809 4.350 0.000 0.000 0.289 326 T C -0.827 173.783 174.700 -0.152 0.000 1.000 326 T CA -0.373 61.672 62.100 -0.092 0.000 0.958 326 T CB 0.529 69.356 68.868 -0.069 0.000 0.944 326 T HN 0.063 nan 8.240 nan 0.000 0.442 327 Y N 0.764 121.161 120.300 0.161 0.000 2.618 327 Y HA 0.624 5.174 4.550 0.000 0.000 0.326 327 Y C 1.114 177.068 175.900 0.090 0.000 1.168 327 Y CA -1.014 57.149 58.100 0.105 0.000 1.269 327 Y CB 1.242 39.757 38.460 0.090 0.000 1.388 327 Y HN 0.386 nan 8.280 nan 0.000 0.528 328 T N 2.237 116.901 114.554 0.184 0.000 2.823 328 T HA 0.463 4.813 4.350 0.000 0.000 0.279 328 T C -0.426 174.252 174.700 -0.036 0.000 0.998 328 T CA -0.746 61.390 62.100 0.060 0.000 0.994 328 T CB 0.581 69.445 68.868 -0.007 0.000 0.960 328 T HN 0.339 nan 8.240 nan 0.000 0.448 329 M N 3.501 123.063 119.600 -0.064 0.000 2.233 329 M HA 0.585 5.065 4.480 0.000 0.000 0.355 329 M C -0.261 175.895 176.300 -0.241 0.000 1.191 329 M CA -0.738 54.466 55.300 -0.161 0.000 1.101 329 M CB 1.153 33.716 32.600 -0.062 0.000 1.592 329 M HN 0.495 nan 8.290 nan 0.000 0.461 330 V N 1.590 121.348 119.914 -0.259 0.000 3.049 330 V HA 0.700 4.820 4.120 0.000 0.000 0.309 330 V C -3.015 172.941 176.094 -0.230 0.000 1.148 330 V CA -2.568 59.575 62.300 -0.260 0.000 0.990 330 V CB 1.739 33.429 31.823 -0.220 0.000 1.039 330 V HN 0.583 nan 8.190 nan 0.000 0.430 331 P HA 0.203 nan 4.420 nan 0.000 0.267 331 P C 0.958 178.156 177.300 -0.170 0.000 1.205 331 P CA 0.404 63.343 63.100 -0.268 0.000 0.765 331 P CB 1.039 32.240 31.700 -0.832 0.000 0.828 332 S N 1.446 117.085 115.700 -0.101 0.000 2.447 332 S HA -0.141 4.329 4.470 0.000 0.000 0.233 332 S C 1.006 175.588 174.600 -0.030 0.000 1.006 332 S CA 1.084 59.226 58.200 -0.097 0.000 0.957 332 S CB -0.682 62.461 63.200 -0.095 0.000 0.773 332 S HN 0.515 nan 8.310 nan 0.000 0.507 333 D N 1.400 121.824 120.400 0.040 0.000 2.368 333 D HA 0.423 5.063 4.640 0.000 0.000 0.218 333 D C 0.548 176.920 176.300 0.119 0.000 1.112 333 D CA -0.032 54.023 54.000 0.091 0.000 0.834 333 D CB -0.215 40.672 40.800 0.144 0.000 0.953 333 D HN 0.483 nan 8.370 nan 0.000 0.505 334 A N 1.023 123.869 122.820 0.044 0.000 2.366 334 A HA 0.406 4.726 4.320 0.000 0.000 0.249 334 A C 0.076 177.676 177.584 0.028 0.000 1.084 334 A CA -0.424 51.640 52.037 0.044 0.000 0.794 334 A CB 0.166 19.119 19.000 -0.077 0.000 1.034 334 A HN 0.310 nan 8.150 nan 0.000 0.491 335 D N 0.722 121.147 120.400 0.040 0.000 2.329 335 D HA 0.388 5.029 4.640 0.000 0.000 0.246 335 D C -2.266 174.033 176.300 -0.001 0.000 1.111 335 D CA -1.603 52.409 54.000 0.020 0.000 0.941 335 D CB 0.029 40.846 40.800 0.028 0.000 1.169 335 D HN 0.132 nan 8.370 nan 0.000 0.441 336 P HA -0.233 nan 4.420 nan 0.000 0.216 336 P C 1.202 178.491 177.300 -0.017 0.000 1.154 336 P CA 2.408 65.497 63.100 -0.018 0.000 0.865 336 P CB -0.042 31.649 31.700 -0.015 0.000 0.789 337 A N -1.492 121.324 122.820 -0.007 0.000 1.930 337 A HA -0.155 4.166 4.320 0.000 0.000 0.217 337 A C 2.260 179.839 177.584 -0.009 0.000 1.175 337 A CA 2.203 54.236 52.037 -0.006 0.000 0.627 337 A CB -1.699 17.302 19.000 0.002 0.000 0.815 337 A HN 0.155 nan 8.150 nan 0.000 0.443 338 T N -0.092 114.460 114.554 -0.003 0.000 2.770 338 T HA -0.084 4.266 4.350 0.000 0.000 0.263 338 T C 1.921 176.597 174.700 -0.040 0.000 1.039 338 T CA 1.540 63.637 62.100 -0.005 0.000 1.142 338 T CB -0.174 68.711 68.868 0.028 0.000 0.868 338 T HN 0.534 nan 8.240 nan 0.000 0.435 339 K N 1.123 121.492 120.400 -0.052 0.000 2.044 339 K HA -0.083 4.237 4.320 0.000 0.000 0.210 339 K C 2.714 179.275 176.600 -0.065 0.000 1.049 339 K CA 1.514 57.754 56.287 -0.078 0.000 0.927 339 K CB -0.286 32.166 32.500 -0.080 0.000 0.713 339 K HN 0.143 nan 8.250 nan 0.000 0.443 340 S N 0.828 116.501 115.700 -0.044 0.000 2.368 340 S HA -0.161 4.309 4.470 0.000 0.000 0.225 340 S C 2.159 176.743 174.600 -0.027 0.000 1.030 340 S CA 1.258 59.438 58.200 -0.033 0.000 0.999 340 S CB -0.274 62.912 63.200 -0.023 0.000 0.844 340 S HN 0.462 nan 8.310 nan 0.000 0.459 341 A N 1.387 124.190 122.820 -0.028 0.000 1.883 341 A HA -0.090 4.230 4.320 0.000 0.000 0.217 341 A C 2.085 179.654 177.584 -0.026 0.000 1.186 341 A CA 1.397 53.419 52.037 -0.024 0.000 0.624 341 A CB -0.752 18.228 19.000 -0.033 0.000 0.822 341 A HN 0.489 nan 8.150 nan 0.000 0.444 342 I N -0.868 119.660 120.570 -0.069 0.000 2.202 342 I HA -0.300 3.870 4.170 0.000 0.000 0.242 342 I C 2.814 178.922 176.117 -0.014 0.000 1.091 342 I CA 1.766 63.026 61.300 -0.067 0.000 1.368 342 I CB -0.399 37.477 38.000 -0.206 0.000 1.058 342 I HN 0.525 nan 8.210 nan 0.000 0.410 343 Q N 1.139 120.916 119.800 -0.039 0.000 2.077 343 Q HA -0.264 4.076 4.340 0.000 0.000 0.206 343 Q C 2.408 178.413 176.000 0.007 0.000 0.989 343 Q CA 1.864 57.656 55.803 -0.019 0.000 0.853 343 Q CB -0.015 28.705 28.738 -0.030 0.000 0.907 343 Q HN 0.403 nan 8.270 nan 0.000 0.418 344 R N -0.210 120.297 120.500 0.011 0.000 2.083 344 R HA -0.140 4.200 4.340 0.000 0.000 0.237 344 R C 2.220 178.549 176.300 0.047 0.000 1.137 344 R CA 1.466 57.580 56.100 0.023 0.000 0.951 344 R CB -0.138 30.174 30.300 0.019 0.000 0.851 344 R HN 0.325 nan 8.270 nan 0.000 0.434 345 E N 0.422 120.671 120.200 0.082 0.000 2.107 345 E HA -0.070 4.280 4.350 0.000 0.000 0.191 345 E C 1.974 178.618 176.600 0.072 0.000 0.982 345 E CA 1.115 57.586 56.400 0.118 0.000 0.809 345 E CB -0.180 29.710 29.700 0.317 0.000 0.756 345 E HN 0.317 nan 8.360 nan 0.000 0.459 346 A N 0.800 123.655 122.820 0.058 0.000 1.930 346 A HA -0.120 4.200 4.320 0.000 0.000 0.217 346 A C 2.387 180.045 177.584 0.123 0.000 1.175 346 A CA 1.892 53.968 52.037 0.064 0.000 0.627 346 A CB -0.684 18.331 19.000 0.025 0.000 0.815 346 A HN 0.213 nan 8.150 nan 0.000 0.443 347 T N -1.078 113.523 114.554 0.077 0.000 2.896 347 T HA -0.055 4.295 4.350 0.000 0.000 0.263 347 T C 2.023 176.754 174.700 0.053 0.000 1.050 347 T CA 1.219 63.358 62.100 0.065 0.000 1.140 347 T CB -0.159 68.726 68.868 0.028 0.000 0.877 347 T HN 0.540 nan 8.240 nan 0.000 0.457 348 R N 0.996 121.522 120.500 0.043 0.000 2.148 348 R HA -0.100 4.240 4.340 0.000 0.000 0.227 348 R C 2.320 178.619 176.300 -0.002 0.000 1.103 348 R CA 1.741 57.852 56.100 0.020 0.000 0.983 348 R CB -0.132 30.180 30.300 0.021 0.000 0.874 348 R HN 0.542 nan 8.270 nan 0.000 0.451 349 T N -3.299 111.273 114.554 0.030 0.000 3.021 349 T HA 0.082 4.432 4.350 0.000 0.000 0.245 349 T C 1.131 175.666 174.700 -0.275 0.000 1.028 349 T CA 0.276 62.344 62.100 -0.053 0.000 1.139 349 T CB 0.030 68.988 68.868 0.151 0.000 0.884 349 T HN 0.114 nan 8.240 nan 0.000 0.457 350 F N 1.815 121.794 119.950 0.048 0.000 2.683 350 F HA 0.584 5.112 4.527 0.000 0.000 0.306 350 F C 1.516 177.369 175.800 0.088 0.000 1.102 350 F CA -1.323 56.739 58.000 0.103 0.000 1.244 350 F CB 0.391 39.490 39.000 0.165 0.000 1.029 350 F HN 0.332 nan 8.300 nan 0.000 0.545 351 G N -0.291 108.585 108.800 0.126 0.000 2.535 351 G HA2 0.201 4.161 3.960 0.000 0.000 0.282 351 G HA3 0.201 4.161 3.960 0.000 0.000 0.282 351 G C 0.995 175.920 174.900 0.043 0.000 1.350 351 G CA -0.022 45.122 45.100 0.073 0.000 1.039 351 G HN 0.086 nan 8.290 nan 0.000 0.509 352 T N 0.436 114.999 114.554 0.015 0.000 2.881 352 T HA -0.008 4.342 4.350 0.000 0.000 0.270 352 T C 1.892 176.597 174.700 0.009 0.000 1.068 352 T CA 1.543 63.649 62.100 0.011 0.000 1.131 352 T CB -0.090 68.771 68.868 -0.012 0.000 0.871 352 T HN 0.616 nan 8.240 nan 0.000 0.479 353 A N 1.314 124.133 122.820 -0.001 0.000 2.708 353 A HA 0.601 4.921 4.320 0.000 0.000 0.293 353 A C 1.107 178.678 177.584 -0.021 0.000 1.303 353 A CA -0.391 51.641 52.037 -0.008 0.000 0.949 353 A CB -0.406 18.589 19.000 -0.009 0.000 1.121 353 A HN 0.400 nan 8.150 nan 0.000 0.542 354 G N -0.074 108.706 108.800 -0.033 0.000 2.380 354 G HA2 0.285 4.245 3.960 0.000 0.000 0.242 354 G HA3 0.285 4.245 3.960 0.000 0.000 0.242 354 G C 1.080 175.905 174.900 -0.125 0.000 1.298 354 G CA 0.543 45.587 45.100 -0.094 0.000 0.878 354 G HN 0.590 nan 8.290 nan 0.000 0.542 355 T N 0.842 115.318 114.554 -0.129 0.000 3.007 355 T HA -0.074 4.277 4.350 0.000 0.000 0.270 355 T C 1.908 176.518 174.700 -0.150 0.000 1.107 355 T CA 1.004 63.040 62.100 -0.106 0.000 1.118 355 T CB -0.045 68.779 68.868 -0.073 0.000 0.889 355 T HN 0.197 nan 8.240 nan 0.000 0.506 356 L N 0.044 121.061 121.223 -0.343 0.000 2.433 356 L HA 0.400 4.741 4.340 0.000 0.000 0.200 356 L C 2.629 179.292 176.870 -0.344 0.000 1.059 356 L CA 0.668 55.247 54.840 -0.436 0.000 0.835 356 L CB -0.550 40.947 42.059 -0.937 0.000 1.076 356 L HN 0.116 nan 8.230 nan 0.000 0.481 357 E N 0.104 119.948 120.200 -0.594 0.000 2.130 357 E HA -0.227 4.123 4.350 0.000 0.000 0.196 357 E C 2.083 178.710 176.600 0.045 0.000 0.998 357 E CA 1.849 58.147 56.400 -0.171 0.000 0.806 357 E CB -0.030 29.638 29.700 -0.054 0.000 0.738 357 E HN 0.325 nan 8.360 nan 0.000 0.459 358 S N 0.446 116.145 115.700 -0.002 0.000 2.419 358 S HA -0.135 4.336 4.470 0.000 0.000 0.233 358 S C 1.217 175.854 174.600 0.061 0.000 1.016 358 S CA 1.088 59.309 58.200 0.035 0.000 0.974 358 S CB -0.282 62.922 63.200 0.008 0.000 0.786 358 S HN 0.370 nan 8.310 nan 0.000 0.492 359 D N 1.471 121.920 120.400 0.082 0.000 2.219 359 D HA -0.056 4.584 4.640 0.000 0.000 0.205 359 D C 1.215 177.559 176.300 0.073 0.000 0.970 359 D CA 0.840 54.885 54.000 0.075 0.000 0.851 359 D CB -0.257 40.605 40.800 0.102 0.000 0.943 359 D HN 0.299 nan 8.370 nan 0.000 0.488 360 D N -0.362 120.128 120.400 0.149 0.000 2.349 360 D HA 0.026 4.666 4.640 0.000 0.000 0.215 360 D C 2.026 178.388 176.300 0.103 0.000 1.016 360 D CA 0.263 54.342 54.000 0.132 0.000 0.870 360 D CB 0.091 41.036 40.800 0.242 0.000 0.917 360 D HN 0.199 nan 8.370 nan 0.000 0.524 361 G N 1.088 109.953 108.800 0.107 0.000 2.421 361 G HA2 -0.281 3.680 3.960 0.000 0.000 0.216 361 G HA3 -0.281 3.680 3.960 0.000 0.000 0.216 361 G C 1.496 176.444 174.900 0.081 0.000 1.171 361 G CA 0.555 45.720 45.100 0.107 0.000 0.775 361 G HN 0.289 nan 8.290 nan 0.000 0.543 362 E N 0.464 120.701 120.200 0.063 0.000 2.107 362 E HA -0.124 4.226 4.350 0.000 0.000 0.191 362 E C 2.345 178.972 176.600 0.045 0.000 0.982 362 E CA 0.771 57.203 56.400 0.054 0.000 0.809 362 E CB -0.027 29.698 29.700 0.042 0.000 0.756 362 E HN 0.269 nan 8.360 nan 0.000 0.459 363 N N 0.433 119.151 118.700 0.030 0.000 2.061 363 N HA -0.198 4.543 4.740 0.000 0.000 0.193 363 N C 1.688 177.194 175.510 -0.008 0.000 1.030 363 N CA 1.518 54.571 53.050 0.006 0.000 0.856 363 N CB -0.252 38.221 38.487 -0.023 0.000 1.023 363 N HN 0.283 nan 8.380 nan 0.000 0.424 364 M N 0.117 119.712 119.600 -0.009 0.000 2.099 364 M HA 0.001 4.481 4.480 0.000 0.000 0.262 364 M C 2.336 178.633 176.300 -0.005 0.000 1.067 364 M CA 1.018 56.289 55.300 -0.049 0.000 1.124 364 M CB -1.382 31.202 32.600 -0.025 0.000 1.353 364 M HN 0.075 nan 8.290 nan 0.000 0.410 365 S N -0.128 115.619 115.700 0.078 0.000 2.371 365 S HA -0.102 4.368 4.470 0.000 0.000 0.224 365 S C 2.254 176.970 174.600 0.193 0.000 1.029 365 S CA 1.731 60.035 58.200 0.174 0.000 0.978 365 S CB -0.202 63.103 63.200 0.175 0.000 0.833 365 S HN 0.493 nan 8.310 nan 0.000 0.466 366 S N 0.821 116.592 115.700 0.118 0.000 2.368 366 S HA -0.026 4.444 4.470 0.000 0.000 0.225 366 S C 2.066 176.731 174.600 0.107 0.000 1.030 366 S CA 1.410 59.674 58.200 0.106 0.000 0.999 366 S CB -0.702 62.534 63.200 0.060 0.000 0.844 366 S HN 0.651 nan 8.310 nan 0.000 0.459 367 A N 0.236 123.104 122.820 0.080 0.000 2.019 367 A HA -0.055 4.265 4.320 0.000 0.000 0.219 367 A C 2.283 179.977 177.584 0.184 0.000 1.164 367 A CA 2.192 54.301 52.037 0.120 0.000 0.644 367 A CB -1.222 17.835 19.000 0.095 0.000 0.805 367 A HN 0.606 nan 8.150 nan 0.000 0.449 368 T N -1.934 112.683 114.554 0.103 0.000 2.735 368 T HA -0.048 4.303 4.350 0.000 0.000 0.256 368 T C 1.682 176.474 174.700 0.154 0.000 1.042 368 T CA 1.440 63.625 62.100 0.141 0.000 1.147 368 T CB -0.406 68.493 68.868 0.053 0.000 0.865 368 T HN 0.481 nan 8.240 nan 0.000 0.421 369 Y N 2.013 122.393 120.300 0.134 0.000 2.509 369 Y HA -0.022 4.529 4.550 0.000 0.000 0.293 369 Y C 2.470 178.290 175.900 -0.133 0.000 1.133 369 Y CA -0.007 58.133 58.100 0.067 0.000 1.283 369 Y CB -0.619 37.882 38.460 0.069 0.000 1.001 369 Y HN 0.096 nan 8.280 nan 0.000 0.555 370 V N -1.755 118.173 119.914 0.024 0.000 2.568 370 V HA -0.278 3.842 4.120 0.000 0.000 0.253 370 V C 1.533 177.481 176.094 -0.244 0.000 1.072 370 V CA 2.111 64.365 62.300 -0.077 0.000 1.084 370 V CB -0.542 31.257 31.823 -0.040 0.000 0.676 370 V HN 0.397 nan 8.190 nan 0.000 0.469 371 N N 0.788 119.267 118.700 -0.369 0.000 2.521 371 N HA -0.043 4.698 4.740 0.000 0.000 0.188 371 N C 1.784 176.469 175.510 -1.375 0.000 1.146 371 N CA 0.946 53.614 53.050 -0.637 0.000 0.893 371 N CB -0.422 37.835 38.487 -0.383 0.000 0.975 371 N HN 0.659 nan 8.380 nan 0.000 0.451 372 R N 1.153 120.821 120.500 -1.386 0.000 2.105 372 R HA -0.054 4.286 4.340 0.000 0.000 0.239 372 R C 0.842 176.804 176.300 -0.563 0.000 1.135 372 R CA 1.024 56.441 56.100 -1.137 0.000 0.967 372 R CB -0.253 29.808 30.300 -0.399 0.000 0.861 372 R HN 0.041 nan 8.270 nan 0.000 0.442 373 G N -0.107 108.453 108.800 -0.401 0.000 2.370 373 G HA2 0.289 4.250 3.960 0.000 0.000 0.272 373 G HA3 0.289 4.250 3.960 0.000 0.000 0.272 373 G C 0.933 175.693 174.900 -0.233 0.000 1.208 373 G CA -0.122 44.837 45.100 -0.234 0.000 0.856 373 G HN 0.181 nan 8.290 nan 0.000 0.500 374 V N 2.543 122.364 119.914 -0.155 0.000 2.490 374 V HA -0.123 3.997 4.120 0.000 0.000 0.250 374 V C 2.270 178.304 176.094 -0.101 0.000 1.061 374 V CA 0.887 63.117 62.300 -0.117 0.000 1.064 374 V CB -0.678 31.109 31.823 -0.060 0.000 0.670 374 V HN 0.598 nan 8.190 nan 0.000 0.461 375 I N 1.339 121.854 120.570 -0.091 0.000 2.286 375 I HA -0.144 4.027 4.170 0.000 0.000 0.245 375 I C 2.685 178.747 176.117 -0.090 0.000 1.104 375 I CA 2.093 63.347 61.300 -0.076 0.000 1.397 375 I CB -1.736 36.226 38.000 -0.064 0.000 1.072 375 I HN 0.354 nan 8.210 nan 0.000 0.417 376 T N 0.430 114.917 114.554 -0.112 0.000 2.746 376 T HA -0.215 4.135 4.350 0.000 0.000 0.267 376 T C 2.069 176.689 174.700 -0.132 0.000 1.039 376 T CA 1.347 63.375 62.100 -0.120 0.000 1.142 376 T CB -0.288 68.496 68.868 -0.140 0.000 0.866 376 T HN 0.207 nan 8.240 nan 0.000 0.444 377 R N 1.178 121.579 120.500 -0.164 0.000 2.189 377 R HA -0.060 4.280 4.340 0.000 0.000 0.223 377 R C 0.422 176.660 176.300 -0.103 0.000 1.092 377 R CA 0.772 56.779 56.100 -0.156 0.000 0.989 377 R CB -0.100 30.084 30.300 -0.194 0.000 0.876 377 R HN 0.183 nan 8.270 nan 0.000 0.457 378 D N 0.303 120.649 120.400 -0.089 0.000 2.483 378 D HA 0.245 4.886 4.640 0.000 0.000 0.220 378 D C -0.732 175.522 176.300 -0.077 0.000 1.173 378 D CA 0.307 54.265 54.000 -0.069 0.000 0.964 378 D CB 0.442 41.209 40.800 -0.055 0.000 1.046 378 D HN 0.354 nan 8.370 nan 0.000 0.517 379 G N 1.893 110.640 108.800 -0.089 0.000 2.489 379 G HA2 0.398 4.358 3.960 0.000 0.000 0.291 379 G HA3 0.398 4.358 3.960 0.000 0.000 0.291 379 G C -1.218 173.604 174.900 -0.129 0.000 1.487 379 G CA -0.841 44.199 45.100 -0.100 0.000 0.795 379 G HN 0.141 nan 8.290 nan 0.000 0.513 380 M N 0.615 120.133 119.600 -0.137 0.000 2.537 380 M HA 0.574 5.054 4.480 0.000 0.000 0.324 380 M C 0.080 176.264 176.300 -0.194 0.000 1.187 380 M CA -0.619 54.575 55.300 -0.176 0.000 0.993 380 M CB 1.644 34.152 32.600 -0.153 0.000 1.666 380 M HN 0.484 nan 8.290 nan 0.000 0.461 381 M N 1.966 121.411 119.600 -0.259 0.000 2.264 381 M HA 0.303 4.783 4.480 0.000 0.000 0.352 381 M C 0.174 176.337 176.300 -0.228 0.000 1.173 381 M CA -0.407 54.743 55.300 -0.250 0.000 1.075 381 M CB 1.096 33.487 32.600 -0.348 0.000 1.621 381 M HN 0.487 nan 8.290 nan 0.000 0.457 382 N N 1.835 120.425 118.700 -0.182 0.000 2.434 382 N HA 0.213 4.953 4.740 0.000 0.000 0.272 382 N C -0.996 174.388 175.510 -0.210 0.000 1.040 382 N CA 0.048 52.995 53.050 -0.173 0.000 0.956 382 N CB 1.049 39.452 38.487 -0.141 0.000 1.108 382 N HN 0.741 nan 8.380 nan 0.000 0.481 383 S N 1.086 116.658 115.700 -0.212 0.000 2.327 383 S HA 0.080 4.550 4.470 0.000 0.000 0.203 383 S C 0.716 175.204 174.600 -0.186 0.000 1.326 383 S CA -0.587 57.448 58.200 -0.276 0.000 1.248 383 S CB -0.348 62.692 63.200 -0.266 0.000 1.199 383 S HN 0.569 nan 8.310 nan 0.000 0.422 384 T N -1.654 112.795 114.554 -0.175 0.000 3.069 384 T HA 0.331 4.681 4.350 0.000 0.000 0.252 384 T C 0.657 175.270 174.700 -0.145 0.000 1.053 384 T CA -0.403 61.618 62.100 -0.132 0.000 0.964 384 T CB -0.291 68.508 68.868 -0.115 0.000 1.005 384 T HN 0.570 nan 8.240 nan 0.000 0.532 385 M N 2.324 121.802 119.600 -0.204 0.000 2.303 385 M HA 0.336 4.816 4.480 0.000 0.000 0.350 385 M C 1.327 177.506 176.300 -0.201 0.000 1.518 385 M CA 1.556 56.710 55.300 -0.244 0.000 1.070 385 M CB -0.244 32.147 32.600 -0.347 0.000 1.910 385 M HN 0.656 nan 8.290 nan 0.000 0.458 386 G N 3.707 112.378 108.800 -0.216 0.000 2.148 386 G HA2 -0.225 3.736 3.960 0.000 0.000 0.254 386 G HA3 -0.225 3.736 3.960 0.000 0.000 0.254 386 G C -0.100 174.795 174.900 -0.008 0.000 0.981 386 G CA 0.251 45.241 45.100 -0.184 0.000 0.670 386 G HN 1.091 nan 8.290 nan 0.000 0.528 387 V N -2.068 117.843 119.914 -0.005 0.000 2.720 387 V HA 0.475 4.595 4.120 0.000 0.000 0.307 387 V C 1.791 177.926 176.094 0.068 0.000 1.071 387 V CA 0.922 63.234 62.300 0.020 0.000 1.199 387 V CB 0.712 32.522 31.823 -0.023 0.000 0.900 387 V HN 2.246 nan 8.190 nan 0.000 0.494 388 G N 3.181 111.968 108.800 -0.022 0.000 2.284 388 G HA2 -0.302 3.658 3.960 0.000 0.000 0.247 388 G HA3 -0.302 3.658 3.960 0.000 0.000 0.247 388 G C -0.044 174.584 174.900 -0.454 0.000 1.012 388 G CA 0.566 45.567 45.100 -0.165 0.000 0.618 388 G HN 1.067 nan 8.290 nan 0.000 0.521 389 Y N 3.084 123.077 120.300 -0.511 0.000 2.960 389 Y HA 0.512 5.063 4.550 0.000 0.000 0.393 389 Y C 0.892 175.937 175.900 -1.425 0.000 1.118 389 Y CA 0.278 57.772 58.100 -1.010 0.000 1.850 389 Y CB -0.134 38.029 38.460 -0.496 0.000 1.827 389 Y HN 0.631 nan 8.280 nan 0.000 0.463 390 E N -1.411 118.003 120.200 -1.311 0.000 2.396 390 E HA 0.731 5.082 4.350 0.000 0.000 0.280 390 E C -0.692 175.724 176.600 -0.307 0.000 1.065 390 E CA -1.021 54.991 56.400 -0.647 0.000 0.831 390 E CB 1.607 31.166 29.700 -0.236 0.000 1.272 390 E HN 0.234 nan 8.360 nan 0.000 0.443 391 G N 0.319 109.150 108.800 0.052 0.000 2.323 391 G HA2 0.390 4.351 3.960 0.000 0.000 0.291 391 G HA3 0.390 4.351 3.960 0.000 0.000 0.291 391 G C -3.220 171.850 174.900 0.283 0.000 1.278 391 G CA -0.646 44.540 45.100 0.142 0.000 0.860 391 G HN 0.424 nan 8.290 nan 0.000 0.504 392 P HA 0.204 nan 4.420 nan 0.000 0.271 392 P C -0.741 176.744 177.300 0.307 0.000 1.216 392 P CA 0.097 63.306 63.100 0.182 0.000 0.776 392 P CB 0.601 32.354 31.700 0.088 0.000 0.881 393 H N 3.417 122.528 119.070 0.067 0.000 2.529 393 H HA 0.266 4.822 4.556 0.000 0.000 0.348 393 H C -1.653 173.631 175.328 -0.074 0.000 1.152 393 H CA -2.029 53.950 56.048 -0.115 0.000 1.202 393 H CB 1.456 31.044 29.762 -0.291 0.000 1.562 393 H HN 0.189 nan 8.280 nan 0.000 0.515 394 P HA -0.195 nan 4.420 nan 0.000 0.205 394 P C 1.576 178.827 177.300 -0.081 0.000 1.164 394 P CA 1.220 64.187 63.100 -0.221 0.000 0.938 394 P CB 0.152 31.656 31.700 -0.327 0.000 0.777 395 V N -2.490 117.404 119.914 -0.034 0.000 2.244 395 V HA -0.182 3.938 4.120 0.000 0.000 0.244 395 V C 1.102 177.089 176.094 -0.179 0.000 1.042 395 V CA 1.284 63.510 62.300 -0.123 0.000 1.006 395 V CB -1.471 30.141 31.823 -0.351 0.000 0.641 395 V HN 0.063 nan 8.190 nan 0.000 0.446 396 Y N 2.538 122.880 120.300 0.070 0.000 2.402 396 Y HA 0.317 4.867 4.550 0.000 0.000 0.333 396 Y C -1.864 173.941 175.900 -0.157 0.000 1.076 396 Y CA -2.603 55.363 58.100 -0.223 0.000 1.299 396 Y CB 0.106 38.521 38.460 -0.075 0.000 1.197 396 Y HN 0.206 nan 8.280 nan 0.000 0.517 397 P HA 0.303 nan 4.420 nan 0.000 0.276 397 P C 0.584 178.029 177.300 0.242 0.000 1.261 397 P CA 0.362 63.453 63.100 -0.015 0.000 0.800 397 P CB 1.288 32.890 31.700 -0.163 0.000 1.066 398 G N 0.232 109.195 108.800 0.272 0.000 2.488 398 G HA2 -0.152 3.808 3.960 0.000 0.000 0.237 398 G HA3 -0.152 3.808 3.960 0.000 0.000 0.237 398 G C -1.078 173.989 174.900 0.279 0.000 1.209 398 G CA -0.432 44.901 45.100 0.388 0.000 0.929 398 G HN 0.582 nan 8.290 nan 0.000 0.578 399 I N 0.815 121.482 120.570 0.162 0.000 2.509 399 I HA 0.611 4.781 4.170 0.000 0.000 0.293 399 I C 0.200 176.239 176.117 -0.129 0.000 1.020 399 I CA -0.666 60.565 61.300 -0.114 0.000 1.088 399 I CB 1.448 39.063 38.000 -0.641 0.000 1.267 399 I HN 0.480 nan 8.210 nan 0.000 0.430 400 V N 4.349 124.238 119.914 -0.041 0.000 2.540 400 V HA 0.735 4.856 4.120 0.000 0.000 0.302 400 V C 0.395 176.588 176.094 0.166 0.000 1.035 400 V CA -0.634 61.579 62.300 -0.145 0.000 0.873 400 V CB 1.915 33.533 31.823 -0.341 0.000 0.992 400 V HN 0.906 nan 8.190 nan 0.000 0.428 401 G N 3.128 111.890 108.800 -0.064 0.000 2.388 401 G HA2 0.660 4.620 3.960 0.000 0.000 0.330 401 G HA3 0.660 4.620 3.960 0.000 0.000 0.330 401 G C -0.631 174.375 174.900 0.176 0.000 1.142 401 G CA -0.641 44.467 45.100 0.012 0.000 0.908 401 G HN 0.720 nan 8.290 nan 0.000 0.473 402 I N 1.187 121.877 120.570 0.200 0.000 2.779 402 I HA 0.281 4.452 4.170 0.000 0.000 0.285 402 I C 0.353 176.555 176.117 0.142 0.000 1.134 402 I CA 0.563 62.052 61.300 0.315 0.000 1.398 402 I CB 0.633 38.797 38.000 0.274 0.000 1.404 402 I HN 0.794 nan 8.210 nan 0.000 0.587 403 S N 4.152 119.962 115.700 0.182 0.000 3.493 403 S HA -0.268 4.203 4.470 0.000 0.000 0.825 403 S C -0.062 174.631 174.600 0.155 0.000 1.181 403 S CA 0.457 58.745 58.200 0.148 0.000 1.045 403 S CB -0.693 62.547 63.200 0.068 0.000 0.630 403 S HN 0.822 nan 8.310 nan 0.000 0.345 404 F N 1.163 121.149 119.950 0.060 0.000 2.187 404 F HA 0.304 4.831 4.527 0.000 0.000 0.295 404 F C 0.943 176.780 175.800 0.062 0.000 1.091 404 F CA 0.822 58.864 58.000 0.070 0.000 1.308 404 F CB 0.129 39.193 39.000 0.107 0.000 1.030 404 F HN 0.547 nan 8.300 nan 0.000 0.487 405 I N 1.947 122.388 120.570 -0.215 0.000 2.379 405 I HA 0.438 4.608 4.170 0.000 0.000 0.290 405 I C 0.461 176.435 176.117 -0.239 0.000 1.063 405 I CA 0.268 61.375 61.300 -0.322 0.000 1.351 405 I CB 0.184 38.102 38.000 -0.137 0.000 1.410 405 I HN 0.355 nan 8.210 nan 0.000 0.505 406 G N 4.588 113.241 108.800 -0.245 0.000 2.321 406 G HA2 0.245 4.205 3.960 0.000 0.000 0.296 406 G HA3 0.245 4.205 3.960 0.000 0.000 0.296 406 G C -0.720 174.108 174.900 -0.120 0.000 1.287 406 G CA -0.543 44.432 45.100 -0.208 0.000 0.846 406 G HN 0.514 nan 8.290 nan 0.000 0.508 407 E N -0.283 119.862 120.200 -0.092 0.000 2.789 407 E HA 0.194 4.545 4.350 0.000 0.000 0.208 407 E C 1.361 178.052 176.600 0.152 0.000 0.988 407 E CA 0.048 56.457 56.400 0.014 0.000 1.092 407 E CB 0.808 30.351 29.700 -0.262 0.000 1.066 407 E HN 0.361 nan 8.360 nan 0.000 0.465 408 T N 0.196 114.809 114.554 0.099 0.000 2.699 408 T HA -0.174 4.176 4.350 0.000 0.000 0.268 408 T C 1.972 176.804 174.700 0.220 0.000 1.036 408 T CA 1.640 63.825 62.100 0.142 0.000 1.147 408 T CB -0.048 68.818 68.868 -0.004 0.000 0.862 408 T HN 0.090 nan 8.240 nan 0.000 0.446 409 S N 0.002 115.808 115.700 0.178 0.000 2.428 409 S HA 0.028 4.498 4.470 0.000 0.000 0.230 409 S C 1.659 176.417 174.600 0.264 0.000 1.014 409 S CA 0.431 58.733 58.200 0.171 0.000 0.957 409 S CB -0.369 62.874 63.200 0.072 0.000 0.784 409 S HN 0.505 nan 8.310 nan 0.000 0.499 410 Y N 2.175 122.575 120.300 0.168 0.000 2.145 410 Y HA -0.087 4.463 4.550 0.000 0.000 0.286 410 Y C 2.598 178.724 175.900 0.377 0.000 1.145 410 Y CA 1.285 59.539 58.100 0.258 0.000 1.148 410 Y CB -0.224 38.361 38.460 0.208 0.000 0.981 410 Y HN 0.113 nan 8.280 nan 0.000 0.507 411 R N -0.731 120.067 120.500 0.497 0.000 2.091 411 R HA -0.163 4.177 4.340 0.000 0.000 0.238 411 R C 2.546 179.119 176.300 0.455 0.000 1.136 411 R CA 1.339 57.679 56.100 0.399 0.000 0.959 411 R CB -1.016 29.465 30.300 0.302 0.000 0.856 411 R HN 0.437 nan 8.270 nan 0.000 0.437 412 G N 0.170 109.285 108.800 0.525 0.000 2.421 412 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 412 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 412 G C 1.218 176.328 174.900 0.350 0.000 1.143 412 G CA 0.068 45.467 45.100 0.499 0.000 0.784 412 G HN 0.254 nan 8.290 nan 0.000 0.541 413 F N 0.505 120.570 119.950 0.193 0.000 2.051 413 F HA -0.059 4.468 4.527 0.000 0.000 0.296 413 F C 2.468 178.359 175.800 0.152 0.000 1.122 413 F CA 1.468 59.543 58.000 0.124 0.000 1.201 413 F CB -0.132 38.819 39.000 -0.082 0.000 0.978 413 F HN 0.181 nan 8.300 nan 0.000 0.472 414 Y N 0.005 120.523 120.300 0.363 0.000 2.293 414 Y HA -0.152 4.398 4.550 0.000 0.000 0.291 414 Y C 2.732 178.770 175.900 0.230 0.000 1.137 414 Y CA 1.435 59.682 58.100 0.246 0.000 1.202 414 Y CB -0.501 38.073 38.460 0.190 0.000 0.990 414 Y HN 0.000 nan 8.280 nan 0.000 0.537 415 R N 0.041 120.738 120.500 0.328 0.000 2.083 415 R HA -0.244 4.096 4.340 0.000 0.000 0.237 415 R C 2.154 178.583 176.300 0.216 0.000 1.137 415 R CA 2.028 58.277 56.100 0.248 0.000 0.951 415 R CB -0.717 29.735 30.300 0.252 0.000 0.851 415 R HN 0.439 nan 8.270 nan 0.000 0.434 416 F N -0.504 119.417 119.950 -0.048 0.000 2.293 416 F HA -0.146 4.381 4.527 0.001 0.000 0.297 416 F C 2.063 177.702 175.800 -0.268 0.000 1.089 416 F CA 0.923 58.758 58.000 -0.275 0.000 1.377 416 F CB -0.275 38.354 39.000 -0.619 0.000 1.051 416 F HN 0.154 nan 8.300 nan 0.000 0.511 417 W N 2.174 123.276 121.300 -0.331 0.000 2.317 417 W HA -0.305 4.355 4.660 0.000 0.000 0.318 417 W C 2.579 178.997 176.519 -0.167 0.000 1.227 417 W CA 2.711 59.941 57.345 -0.190 0.000 1.269 417 W CB -0.423 28.975 29.460 -0.104 0.000 1.155 417 W HN -0.043 nan 8.180 nan 0.000 0.484 418 K N 0.430 120.987 120.400 0.262 0.000 2.026 418 K HA -0.283 4.038 4.320 0.000 0.000 0.208 418 K C 2.128 178.635 176.600 -0.155 0.000 1.048 418 K CA 1.992 58.347 56.287 0.115 0.000 0.929 418 K CB -0.622 32.021 32.500 0.239 0.000 0.713 418 K HN 0.283 nan 8.250 nan 0.000 0.439 419 E N -0.059 120.045 120.200 -0.159 0.000 2.070 419 E HA -0.230 4.120 4.350 0.000 0.000 0.197 419 E C 2.045 178.398 176.600 -0.412 0.000 1.004 419 E CA 1.623 57.895 56.400 -0.214 0.000 0.805 419 E CB 0.040 29.696 29.700 -0.074 0.000 0.744 419 E HN 0.305 nan 8.360 nan 0.000 0.451 420 M N 0.331 119.505 119.600 -0.711 0.000 2.086 420 M HA -0.161 4.320 4.480 0.000 0.000 0.261 420 M C 2.383 178.345 176.300 -0.565 0.000 1.067 420 M CA 0.987 55.844 55.300 -0.739 0.000 1.116 420 M CB -0.716 31.337 32.600 -0.911 0.000 1.348 420 M HN 0.237 nan 8.290 nan 0.000 0.407 421 I N 0.786 120.976 120.570 -0.634 0.000 2.208 421 I HA -0.289 3.881 4.170 0.000 0.000 0.245 421 I C 1.831 177.752 176.117 -0.327 0.000 1.097 421 I CA 1.615 62.583 61.300 -0.554 0.000 1.363 421 I CB -1.348 36.151 38.000 -0.835 0.000 1.051 421 I HN 0.266 nan 8.210 nan 0.000 0.413 422 D N 1.037 121.278 120.400 -0.264 0.000 2.224 422 D HA 0.002 4.642 4.640 0.000 0.000 0.205 422 D C 1.040 177.248 176.300 -0.154 0.000 0.965 422 D CA 0.552 54.454 54.000 -0.162 0.000 0.852 422 D CB 0.051 40.785 40.800 -0.111 0.000 0.947 422 D HN 0.232 nan 8.370 nan 0.000 0.494 423 A N 1.723 124.422 122.820 -0.203 0.000 2.354 423 A HA 0.318 4.639 4.320 0.000 0.000 0.281 423 A C -1.487 175.992 177.584 -0.174 0.000 1.174 423 A CA -1.037 50.895 52.037 -0.174 0.000 0.828 423 A CB 0.869 19.744 19.000 -0.210 0.000 1.099 423 A HN -0.066 nan 8.150 nan 0.000 0.516 424 P HA 0.059 nan 4.420 nan 0.000 0.241 424 P C -0.592 176.655 177.300 -0.090 0.000 1.191 424 P CA 0.926 63.968 63.100 -0.097 0.000 0.771 424 P CB -0.064 31.601 31.700 -0.058 0.000 0.929 425 D N -4.002 116.344 120.400 -0.091 0.000 2.710 425 D HA 0.050 4.690 4.640 0.000 0.000 0.276 425 D C 0.035 176.321 176.300 -0.023 0.000 1.267 425 D CA -0.823 53.150 54.000 -0.045 0.000 0.772 425 D CB -0.419 40.399 40.800 0.029 0.000 1.299 425 D HN -0.235 nan 8.370 nan 0.000 0.421 426 W N 0.237 121.547 121.300 0.017 0.000 2.374 426 W HA 0.089 4.749 4.660 0.000 0.000 0.288 426 W C 2.464 179.021 176.519 0.064 0.000 1.218 426 W CA 1.593 58.971 57.345 0.054 0.000 1.245 426 W CB -0.091 29.410 29.460 0.067 0.000 1.126 426 W HN 0.653 nan 8.180 nan 0.000 0.545 427 A N -0.199 122.794 122.820 0.288 0.000 1.873 427 A HA -0.278 4.043 4.320 0.000 0.000 0.218 427 A C 1.980 179.657 177.584 0.155 0.000 1.193 427 A CA 2.458 54.609 52.037 0.191 0.000 0.629 427 A CB -1.256 17.820 19.000 0.125 0.000 0.826 427 A HN 0.187 nan 8.150 nan 0.000 0.447 428 S N -0.577 115.184 115.700 0.103 0.000 2.400 428 S HA -0.118 4.352 4.470 0.000 0.000 0.232 428 S C 1.811 176.454 174.600 0.072 0.000 1.025 428 S CA 1.413 59.649 58.200 0.060 0.000 0.993 428 S CB -0.427 62.778 63.200 0.008 0.000 0.808 428 S HN 0.366 nan 8.310 nan 0.000 0.478 429 V N 2.035 122.011 119.914 0.104 0.000 2.323 429 V HA -0.126 3.994 4.120 0.000 0.000 0.244 429 V C 2.189 178.432 176.094 0.249 0.000 1.041 429 V CA 1.404 63.796 62.300 0.153 0.000 1.025 429 V CB -0.523 31.382 31.823 0.137 0.000 0.656 429 V HN 0.440 nan 8.190 nan 0.000 0.451 430 K N 1.001 121.588 120.400 0.312 0.000 2.103 430 K HA -0.152 4.168 4.320 0.000 0.000 0.207 430 K C 2.271 178.968 176.600 0.163 0.000 1.048 430 K CA 1.450 57.888 56.287 0.251 0.000 0.930 430 K CB -0.536 32.103 32.500 0.232 0.000 0.716 430 K HN 0.449 nan 8.250 nan 0.000 0.444 431 A N 2.062 124.965 122.820 0.137 0.000 2.042 431 A HA -0.190 4.131 4.320 0.000 0.000 0.222 431 A C 1.464 179.108 177.584 0.099 0.000 1.167 431 A CA 1.599 53.697 52.037 0.101 0.000 0.649 431 A CB -0.267 18.781 19.000 0.080 0.000 0.809 431 A HN 0.300 nan 8.150 nan 0.000 0.457 432 N N -0.513 118.259 118.700 0.119 0.000 2.234 432 N HA 0.031 4.771 4.740 0.000 0.000 0.227 432 N C -0.178 175.431 175.510 0.165 0.000 1.151 432 N CA 0.025 53.151 53.050 0.127 0.000 0.865 432 N CB 0.317 38.876 38.487 0.120 0.000 1.066 432 N HN 0.312 nan 8.380 nan 0.000 0.515 433 D N 1.265 121.753 120.400 0.148 0.000 2.149 433 D HA -0.139 4.501 4.640 0.000 0.000 0.198 433 D C 0.931 177.367 176.300 0.227 0.000 0.990 433 D CA 1.341 55.429 54.000 0.146 0.000 0.839 433 D CB 0.227 41.089 40.800 0.103 0.000 0.948 433 D HN 0.199 nan 8.370 nan 0.000 0.460 434 D N -0.670 119.831 120.400 0.169 0.000 2.305 434 D HA 0.024 4.664 4.640 0.000 0.000 0.206 434 D C 1.279 177.645 176.300 0.109 0.000 0.974 434 D CA 0.309 54.394 54.000 0.142 0.000 0.871 434 D CB -0.161 40.691 40.800 0.088 0.000 0.947 434 D HN 0.261 nan 8.370 nan 0.000 0.516 435 N N 0.157 118.928 118.700 0.118 0.000 2.299 435 N HA -0.012 4.728 4.740 0.000 0.000 0.187 435 N C 1.798 177.334 175.510 0.044 0.000 1.099 435 N CA -0.249 52.834 53.050 0.055 0.000 0.867 435 N CB 0.481 39.002 38.487 0.057 0.000 0.974 435 N HN 0.272 nan 8.380 nan 0.000 0.477 436 W N 2.915 124.233 121.300 0.029 0.000 2.304 436 W HA -0.197 4.463 4.660 0.000 0.000 0.315 436 W C 0.559 177.136 176.519 0.095 0.000 1.233 436 W CA 1.301 58.670 57.345 0.039 0.000 1.261 436 W CB -0.831 28.622 29.460 -0.012 0.000 1.150 436 W HN 0.060 nan 8.180 nan 0.000 0.494 437 D N 0.577 120.356 120.400 -1.035 0.000 2.325 437 D HA 0.010 4.650 4.640 0.000 0.000 0.225 437 D C 1.551 177.693 176.300 -0.263 0.000 1.096 437 D CA 0.483 53.971 54.000 -0.853 0.000 0.844 437 D CB -0.141 39.745 40.800 -1.523 0.000 0.925 437 D HN 0.040 nan 8.370 nan 0.000 0.513 438 S N 0.181 115.767 115.700 -0.190 0.000 2.380 438 S HA -0.215 4.255 4.470 0.000 0.000 0.229 438 S C 2.251 176.791 174.600 -0.100 0.000 1.043 438 S CA 1.719 59.855 58.200 -0.106 0.000 1.038 438 S CB -0.571 62.587 63.200 -0.072 0.000 0.872 438 S HN 0.512 nan 8.310 nan 0.000 0.456 439 V N -1.098 118.724 119.914 -0.153 0.000 2.568 439 V HA -0.033 4.088 4.120 0.000 0.000 0.253 439 V C 0.630 176.510 176.094 -0.356 0.000 1.072 439 V CA 1.075 63.212 62.300 -0.272 0.000 1.084 439 V CB -1.278 30.328 31.823 -0.361 0.000 0.676 439 V HN 0.341 nan 8.190 nan 0.000 0.469 440 F N 2.801 122.675 119.950 -0.126 0.000 2.423 440 F HA 0.395 4.923 4.527 0.000 0.000 0.356 440 F C 1.753 177.488 175.800 -0.109 0.000 1.170 440 F CA 0.245 58.176 58.000 -0.115 0.000 1.163 440 F CB 0.323 39.246 39.000 -0.128 0.000 1.318 440 F HN 0.101 nan 8.300 nan 0.000 0.569 441 T N -2.347 112.215 114.554 0.014 0.000 3.113 441 T HA -0.066 4.284 4.350 0.000 0.000 0.256 441 T C 0.978 175.676 174.700 -0.004 0.000 1.131 441 T CA 0.142 62.233 62.100 -0.014 0.000 1.074 441 T CB -0.267 68.575 68.868 -0.044 0.000 0.944 441 T HN 0.264 nan 8.240 nan 0.000 0.516 442 N N 1.965 120.670 118.700 0.008 0.000 3.245 442 N HA 0.152 4.893 4.740 0.000 0.000 0.296 442 N C 1.103 176.645 175.510 0.054 0.000 1.254 442 N CA -0.466 52.588 53.050 0.006 0.000 1.190 442 N CB 0.022 38.485 38.487 -0.040 0.000 1.460 442 N HN 0.151 nan 8.380 nan 0.000 0.538 443 R N 0.508 121.031 120.500 0.038 0.000 2.127 443 R HA -0.103 4.237 4.340 0.000 0.000 0.238 443 R C 0.826 177.169 176.300 0.072 0.000 1.134 443 R CA 0.910 57.039 56.100 0.049 0.000 0.975 443 R CB -0.669 29.642 30.300 0.019 0.000 0.865 443 R HN 0.383 nan 8.270 nan 0.000 0.447 444 N N 0.303 119.032 118.700 0.047 0.000 2.276 444 N HA 0.016 4.756 4.740 0.000 0.000 0.212 444 N C 0.842 176.351 175.510 -0.002 0.000 1.127 444 N CA -0.241 52.822 53.050 0.022 0.000 0.834 444 N CB -0.142 38.339 38.487 -0.011 0.000 1.014 444 N HN 0.095 nan 8.380 nan 0.000 0.491 445 F N -0.637 119.249 119.950 -0.108 0.000 2.095 445 F HA -0.118 4.410 4.527 0.001 0.000 0.298 445 F C 1.342 176.980 175.800 -0.269 0.000 1.104 445 F CA 1.594 59.441 58.000 -0.254 0.000 1.232 445 F CB -0.081 38.685 39.000 -0.390 0.000 0.987 445 F HN 0.142 nan 8.300 nan 0.000 0.475 446 W N 0.835 122.019 121.300 -0.193 0.000 2.443 446 W HA -0.117 4.544 4.660 0.000 0.000 0.296 446 W C 2.402 178.747 176.519 -0.289 0.000 1.202 446 W CA 0.813 57.977 57.345 -0.301 0.000 1.312 446 W CB -0.640 28.764 29.460 -0.093 0.000 1.120 446 W HN -0.071 nan 8.180 nan 0.000 0.536 447 N N 0.684 119.392 118.700 0.013 0.000 2.021 447 N HA -0.262 4.478 4.740 0.000 0.000 0.198 447 N C 1.588 177.038 175.510 -0.099 0.000 1.041 447 N CA 1.812 54.837 53.050 -0.042 0.000 0.862 447 N CB -1.132 37.336 38.487 -0.031 0.000 1.048 447 N HN 0.142 nan 8.380 nan 0.000 0.427 448 E N 1.195 121.298 120.200 -0.161 0.000 2.070 448 E HA -0.198 4.153 4.350 0.000 0.000 0.197 448 E C 1.705 178.169 176.600 -0.228 0.000 1.004 448 E CA 1.202 57.490 56.400 -0.187 0.000 0.805 448 E CB 0.017 29.588 29.700 -0.215 0.000 0.744 448 E HN 0.096 nan 8.360 nan 0.000 0.451 449 K N 0.491 120.654 120.400 -0.394 0.000 2.002 449 K HA -0.073 4.247 4.320 0.000 0.000 0.209 449 K C 2.379 178.912 176.600 -0.111 0.000 1.048 449 K CA 0.935 57.008 56.287 -0.356 0.000 0.930 449 K CB -0.697 31.404 32.500 -0.666 0.000 0.714 449 K HN 0.238 nan 8.250 nan 0.000 0.438 450 L N 0.906 122.108 121.223 -0.036 0.000 2.291 450 L HA -0.111 4.229 4.340 0.000 0.000 0.214 450 L C 1.453 178.319 176.870 -0.006 0.000 1.120 450 L CA 0.640 55.495 54.840 0.026 0.000 0.799 450 L CB -0.354 41.730 42.059 0.042 0.000 0.925 450 L HN 0.080 nan 8.230 nan 0.000 0.446 451 N N 0.296 118.975 118.700 -0.034 0.000 2.457 451 N HA -0.020 4.720 4.740 0.000 0.000 0.180 451 N C 1.792 177.286 175.510 -0.027 0.000 1.050 451 N CA 0.975 54.007 53.050 -0.030 0.000 0.906 451 N CB 0.027 38.491 38.487 -0.038 0.000 0.968 451 N HN 0.251 nan 8.380 nan 0.000 0.445 452 A N 0.515 123.314 122.820 -0.034 0.000 1.897 452 A HA 0.472 4.792 4.320 0.000 0.000 0.215 452 A C 0.930 178.508 177.584 -0.009 0.000 1.181 452 A CA 1.167 53.187 52.037 -0.029 0.000 0.620 452 A CB -0.491 18.481 19.000 -0.047 0.000 0.821 452 A HN 0.425 nan 8.150 nan 0.000 0.443 453 A N 0.000 122.823 122.820 0.004 0.000 2.254 453 A HA 0.000 4.320 4.320 0.000 0.000 0.244 453 A CA 0.000 52.046 52.037 0.015 0.000 0.836 453 A CB 0.000 19.006 19.000 0.011 0.000 0.831 453 A HN 0.000 nan 8.150 nan 0.000 0.486