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 1eh4_1_A DATA FIRST_RESID 6 DATA SEQUENCE NVVGVHYKVG RRIGEGSFGV IFEGTNLLNN QQVAIKFEPR RSDAPQLRDE DATA SEQUENCE YRTYKLLAGC TGIPNVYYFG QEGLHNVLVI DLLGPSLEDL LDLCGRKFSV DATA SEQUENCE KTVAMAAKQM LARVQSIHEK SLVYRDIKPD NFLIGRPNSK NANMIYVVDF DATA SEQUENCE GMVKFYRDPV TKQHIPYREK KNLSGTARYM SINTHLGREQ SRRDDLEALG DATA SEQUENCE HVFMYFLRGS LPWQGLKAAT NKQKYERIGE KKQSTPLREL CAGFPEEFYK DATA SEQUENCE YMHYARNLAF DATPDYDYLQ GLFSKVLERL NTTEDENFDW NLL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.489 175.510 -0.034 0.000 1.280 6 N CA 0.000 53.021 53.050 -0.049 0.000 0.885 6 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 7 V N 2.243 122.147 119.914 -0.017 0.000 2.737 7 V HA 0.425 4.545 4.120 -0.000 0.000 0.298 7 V C -0.204 175.895 176.094 0.008 0.000 1.163 7 V CA -0.660 61.637 62.300 -0.005 0.000 0.925 7 V CB 1.308 33.122 31.823 -0.016 0.000 1.037 7 V HN 0.496 nan 8.190 nan 0.000 0.433 8 V N 1.130 121.058 119.914 0.024 0.000 3.184 8 V HA 1.046 5.166 4.120 -0.000 0.000 0.308 8 V C 1.019 177.084 176.094 -0.048 0.000 1.243 8 V CA -0.193 62.113 62.300 0.011 0.000 1.058 8 V CB 1.318 33.176 31.823 0.059 0.000 1.183 8 V HN 2.031 nan 8.190 nan 0.000 0.471 9 G N -0.103 108.616 108.800 -0.134 0.000 2.305 9 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.287 9 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.287 9 G C 0.966 175.689 174.900 -0.294 0.000 1.036 9 G CA 1.525 46.395 45.100 -0.384 0.000 0.887 9 G HN 2.503 nan 8.290 nan 0.000 0.505 10 V N -4.590 115.240 119.914 -0.141 0.000 0.505 10 V HA -0.454 3.665 4.120 -0.000 0.000 0.089 10 V C 1.605 177.690 176.094 -0.016 0.000 2.488 10 V CA 3.534 65.813 62.300 -0.035 0.000 3.667 10 V CB -1.809 30.028 31.823 0.023 0.000 0.998 10 V HN 2.103 nan 8.190 nan 0.000 1.018 11 H N -2.013 116.826 119.070 -0.386 0.000 3.052 11 H HA 0.470 5.026 4.556 -0.000 0.000 0.257 11 H C -0.225 174.790 175.328 -0.521 0.000 1.193 11 H CA -0.246 55.542 56.048 -0.433 0.000 1.072 11 H CB -0.503 28.976 29.762 -0.471 0.000 1.685 11 H HN 0.645 nan 8.280 nan 0.000 0.630 12 Y N 1.901 121.991 120.300 -0.349 0.000 2.328 12 Y HA 0.383 4.932 4.550 -0.000 0.000 0.337 12 Y C 0.474 176.277 175.900 -0.161 0.000 0.966 12 Y CA -0.860 57.065 58.100 -0.293 0.000 1.136 12 Y CB 1.851 40.091 38.460 -0.367 0.000 1.170 12 Y HN 0.018 nan 8.280 nan 0.000 0.470 13 K N 2.762 123.178 120.400 0.026 0.000 2.182 13 K HA 0.656 4.976 4.320 -0.000 0.000 0.262 13 K C -1.059 175.562 176.600 0.035 0.000 0.957 13 K CA -0.615 55.681 56.287 0.016 0.000 0.842 13 K CB 1.134 33.632 32.500 -0.003 0.000 1.099 13 K HN 0.523 nan 8.250 nan 0.000 0.438 14 V N 3.118 123.048 119.914 0.027 0.000 2.881 14 V HA 0.296 4.416 4.120 -0.000 0.000 0.303 14 V C 1.004 177.129 176.094 0.052 0.000 1.070 14 V CA 0.265 62.588 62.300 0.037 0.000 1.074 14 V CB 1.261 33.047 31.823 -0.061 0.000 1.012 14 V HN 1.069 nan 8.190 nan 0.000 0.482 15 G N 3.443 112.312 108.800 0.115 0.000 3.341 15 G HA2 0.466 4.426 3.960 -0.000 0.000 0.177 15 G HA3 0.466 4.426 3.960 -0.000 0.000 0.177 15 G C -0.105 174.900 174.900 0.175 0.000 1.236 15 G CA -0.712 44.454 45.100 0.110 0.000 0.888 15 G HN 0.789 nan 8.290 nan 0.000 0.644 16 R N -0.495 120.082 120.500 0.129 0.000 2.541 16 R HA 0.600 4.940 4.340 -0.000 0.000 0.263 16 R C 0.149 176.483 176.300 0.056 0.000 1.112 16 R CA -0.703 55.456 56.100 0.098 0.000 1.170 16 R CB 0.915 31.232 30.300 0.028 0.000 1.167 16 R HN 0.402 nan 8.270 nan 0.000 0.582 17 R N 1.793 122.216 120.500 -0.128 0.000 2.298 17 R HA 0.153 4.493 4.340 -0.000 0.000 0.310 17 R C 0.656 176.830 176.300 -0.211 0.000 1.068 17 R CA -0.333 55.525 56.100 -0.404 0.000 0.957 17 R CB 0.463 30.420 30.300 -0.573 0.000 1.003 17 R HN 0.929 nan 8.270 nan 0.000 0.454 18 I N 1.096 121.561 120.570 -0.175 0.000 3.976 18 I HA 0.472 4.642 4.170 -0.000 0.000 0.337 18 I C 0.442 176.498 176.117 -0.103 0.000 1.359 18 I CA -0.008 61.233 61.300 -0.099 0.000 1.098 18 I CB 0.398 38.367 38.000 -0.051 0.000 1.027 18 I HN 0.797 nan 8.210 nan 0.000 0.394 19 G N 1.973 110.684 108.800 -0.150 0.000 2.347 19 G HA2 0.063 4.023 3.960 -0.000 0.000 0.341 19 G HA3 0.063 4.023 3.960 -0.000 0.000 0.341 19 G C -1.624 173.207 174.900 -0.115 0.000 1.287 19 G CA -0.193 44.840 45.100 -0.112 0.000 0.984 19 G HN 0.527 nan 8.290 nan 0.000 0.526 20 E N -0.614 119.546 120.200 -0.067 0.000 2.433 20 E HA 0.759 5.109 4.350 -0.000 0.000 0.273 20 E C -0.238 176.362 176.600 -0.000 0.000 0.950 20 E CA -0.441 55.934 56.400 -0.041 0.000 0.796 20 E CB 1.930 31.608 29.700 -0.037 0.000 1.330 20 E HN 1.701 nan 8.360 nan 0.000 0.455 21 G N -0.144 108.675 108.800 0.033 0.000 2.642 21 G HA2 0.353 4.312 3.960 -0.000 0.000 0.293 21 G HA3 0.353 4.312 3.960 -0.000 0.000 0.293 21 G C -0.707 174.263 174.900 0.116 0.000 1.341 21 G CA -0.535 44.605 45.100 0.066 0.000 0.916 21 G HN 0.539 nan 8.290 nan 0.000 0.474 22 S N 0.307 116.068 115.700 0.102 0.000 3.007 22 S HA 0.204 4.674 4.470 -0.000 0.000 0.312 22 S C 0.295 175.019 174.600 0.205 0.000 1.068 22 S CA 0.427 58.689 58.200 0.104 0.000 1.597 22 S CB -0.865 62.361 63.200 0.045 0.000 1.495 22 S HN 0.955 nan 8.310 nan 0.000 0.612 23 F N 0.309 120.270 119.950 0.018 0.000 1.722 23 F HA 0.290 4.817 4.527 -0.000 0.000 0.261 23 F C 0.175 176.006 175.800 0.052 0.000 1.255 23 F CA -0.114 57.907 58.000 0.034 0.000 1.264 23 F CB -0.570 38.454 39.000 0.039 0.000 2.034 23 F HN 0.823 nan 8.300 nan 0.000 0.117 24 G N 1.751 110.615 108.800 0.106 0.000 2.402 24 G HA2 0.414 4.374 3.960 -0.000 0.000 0.301 24 G HA3 0.414 4.374 3.960 -0.000 0.000 0.301 24 G C -1.241 173.632 174.900 -0.045 0.000 1.615 24 G CA -0.221 44.868 45.100 -0.019 0.000 0.889 24 G HN 0.351 nan 8.290 nan 0.000 0.647 25 V N 0.277 120.186 119.914 -0.008 0.000 3.020 25 V HA -0.039 4.080 4.120 -0.000 0.000 0.266 25 V C 0.372 176.491 176.094 0.042 0.000 1.583 25 V CA 0.828 63.112 62.300 -0.028 0.000 1.531 25 V CB 0.056 31.852 31.823 -0.045 0.000 0.913 25 V HN 0.627 nan 8.190 nan 0.000 0.530 26 I N 4.373 124.924 120.570 -0.032 0.000 2.478 26 I HA 0.532 4.702 4.170 -0.000 0.000 0.287 26 I C -0.489 175.642 176.117 0.023 0.000 1.042 26 I CA 0.148 61.489 61.300 0.068 0.000 1.067 26 I CB 1.500 39.501 38.000 0.001 0.000 1.233 26 I HN 0.317 nan 8.210 nan 0.000 0.431 27 F N 3.262 123.252 119.950 0.068 0.000 2.470 27 F HA 0.508 5.035 4.527 -0.000 0.000 0.329 27 F C 0.656 176.473 175.800 0.029 0.000 1.072 27 F CA -1.044 56.989 58.000 0.055 0.000 0.989 27 F CB 1.294 40.361 39.000 0.112 0.000 1.193 27 F HN 0.465 nan 8.300 nan 0.000 0.481 28 E N 0.725 121.043 120.200 0.197 0.000 2.042 28 E HA 0.524 4.874 4.350 -0.000 0.000 0.260 28 E C 0.267 176.929 176.600 0.103 0.000 0.975 28 E CA -0.652 55.810 56.400 0.104 0.000 0.799 28 E CB 0.600 30.330 29.700 0.051 0.000 1.131 28 E HN 0.698 nan 8.360 nan 0.000 0.423 29 G N 1.804 110.656 108.800 0.087 0.000 2.529 29 G HA2 0.349 4.309 3.960 -0.000 0.000 0.234 29 G HA3 0.349 4.309 3.960 -0.000 0.000 0.234 29 G C -0.402 174.530 174.900 0.053 0.000 1.527 29 G CA 0.115 45.256 45.100 0.069 0.000 1.062 29 G HN 0.525 nan 8.290 nan 0.000 0.558 30 T N -0.785 113.805 114.554 0.060 0.000 4.391 30 T HA 0.118 4.468 4.350 -0.000 0.000 0.384 30 T C -0.984 173.742 174.700 0.043 0.000 1.000 30 T CA -0.703 61.425 62.100 0.047 0.000 1.038 30 T CB 0.194 69.076 68.868 0.024 0.000 1.175 30 T HN 0.611 nan 8.240 nan 0.000 0.466 31 N N 4.405 123.139 118.700 0.057 0.000 2.359 31 N HA 0.036 4.776 4.740 -0.000 0.000 0.261 31 N C 0.949 176.399 175.510 -0.100 0.000 1.267 31 N CA 0.207 53.212 53.050 -0.075 0.000 0.864 31 N CB 0.466 38.903 38.487 -0.084 0.000 1.063 31 N HN 0.729 nan 8.380 nan 0.000 0.474 32 L N 4.340 125.476 121.223 -0.146 0.000 2.715 32 L HA 0.119 4.459 4.340 -0.000 0.000 0.238 32 L C 0.761 177.591 176.870 -0.065 0.000 1.212 32 L CA 0.191 54.982 54.840 -0.082 0.000 1.017 32 L CB -0.101 41.913 42.059 -0.075 0.000 1.269 32 L HN 0.487 nan 8.230 nan 0.000 0.452 33 L N 0.116 121.300 121.223 -0.064 0.000 3.519 33 L HA 0.171 4.510 4.340 -0.000 0.000 0.323 33 L C 0.310 177.151 176.870 -0.049 0.000 1.289 33 L CA 0.092 54.898 54.840 -0.056 0.000 1.039 33 L CB 0.242 42.263 42.059 -0.064 0.000 1.438 33 L HN 0.384 nan 8.230 nan 0.000 0.619 34 N N -3.749 114.925 118.700 -0.043 0.000 1.890 34 N HA -0.029 4.711 4.740 -0.000 0.000 0.250 34 N C 0.487 175.981 175.510 -0.025 0.000 1.380 34 N CA -0.192 52.838 53.050 -0.034 0.000 0.755 34 N CB 0.042 38.504 38.487 -0.041 0.000 1.203 34 N HN -0.062 nan 8.380 nan 0.000 0.539 35 N N 0.289 118.973 118.700 -0.026 0.000 2.869 35 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 35 N C -1.145 174.360 175.510 -0.009 0.000 1.104 35 N CA 0.765 53.806 53.050 -0.015 0.000 0.760 35 N CB -0.810 37.671 38.487 -0.010 0.000 1.108 35 N HN 0.784 nan 8.380 nan 0.000 0.555 36 Q N 1.355 121.147 119.800 -0.014 0.000 2.314 36 Q HA 0.161 4.501 4.340 -0.000 0.000 0.259 36 Q C 0.080 176.084 176.000 0.006 0.000 0.951 36 Q CA -0.701 55.098 55.803 -0.006 0.000 0.909 36 Q CB 0.794 29.518 28.738 -0.023 0.000 1.236 36 Q HN 0.091 nan 8.270 nan 0.000 0.444 37 Q N 3.105 122.915 119.800 0.017 0.000 2.255 37 Q HA 0.133 4.473 4.340 -0.000 0.000 0.280 37 Q C -0.048 175.972 176.000 0.033 0.000 1.068 37 Q CA -0.019 55.799 55.803 0.025 0.000 0.911 37 Q CB 0.367 29.118 28.738 0.022 0.000 1.157 37 Q HN 0.485 nan 8.270 nan 0.000 0.380 38 V N -0.536 119.400 119.914 0.036 0.000 3.369 38 V HA 0.974 5.094 4.120 -0.000 0.000 0.301 38 V C -0.501 175.598 176.094 0.009 0.000 1.184 38 V CA -0.650 61.673 62.300 0.038 0.000 1.013 38 V CB 1.455 33.290 31.823 0.021 0.000 1.230 38 V HN 0.954 nan 8.190 nan 0.000 0.464 39 A N 0.985 123.791 122.820 -0.023 0.000 2.343 39 A HA 0.860 5.180 4.320 -0.000 0.000 0.308 39 A C -0.848 176.684 177.584 -0.087 0.000 1.092 39 A CA -0.572 51.441 52.037 -0.039 0.000 0.751 39 A CB 0.711 19.670 19.000 -0.068 0.000 1.203 39 A HN 0.817 nan 8.150 nan 0.000 0.452 40 I N 1.881 122.426 120.570 -0.042 0.000 2.406 40 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 40 I C -0.008 176.060 176.117 -0.082 0.000 0.999 40 I CA -0.440 60.774 61.300 -0.143 0.000 1.124 40 I CB 2.094 40.006 38.000 -0.147 0.000 1.289 40 I HN 0.669 nan 8.210 nan 0.000 0.441 41 K N 6.305 126.566 120.400 -0.231 0.000 2.274 41 K HA 0.569 4.888 4.320 -0.000 0.000 0.262 41 K C -1.484 174.922 176.600 -0.323 0.000 0.961 41 K CA -0.384 55.812 56.287 -0.152 0.000 0.833 41 K CB 1.008 33.418 32.500 -0.150 0.000 1.102 41 K HN 0.287 nan 8.250 nan 0.000 0.436 42 F N 1.947 121.843 119.950 -0.090 0.000 2.470 42 F HA 0.418 4.945 4.527 -0.000 0.000 0.329 42 F C 0.113 175.803 175.800 -0.184 0.000 1.072 42 F CA -0.390 57.519 58.000 -0.151 0.000 0.989 42 F CB 1.785 40.652 39.000 -0.222 0.000 1.193 42 F HN 0.492 nan 8.300 nan 0.000 0.481 43 E N 4.023 124.256 120.200 0.054 0.000 2.343 43 E HA 0.268 4.618 4.350 -0.000 0.000 0.286 43 E C -3.059 173.657 176.600 0.193 0.000 0.915 43 E CA -2.152 54.262 56.400 0.023 0.000 0.784 43 E CB 2.651 32.272 29.700 -0.132 0.000 1.251 43 E HN 0.149 nan 8.360 nan 0.000 0.407 44 P HA 0.137 nan 4.420 nan 0.000 0.272 44 P C -0.988 176.412 177.300 0.167 0.000 1.240 44 P CA -0.291 62.960 63.100 0.251 0.000 0.791 44 P CB 0.586 32.410 31.700 0.206 0.000 0.978 45 R N 1.756 122.320 120.500 0.107 0.000 2.272 45 R HA 0.471 4.811 4.340 -0.000 0.000 0.323 45 R C 0.762 177.104 176.300 0.069 0.000 1.002 45 R CA -0.499 55.654 56.100 0.088 0.000 0.900 45 R CB 1.051 31.383 30.300 0.053 0.000 1.151 45 R HN 0.606 nan 8.270 nan 0.000 0.507 46 R N -0.209 120.340 120.500 0.082 0.000 4.066 46 R HA 0.206 4.545 4.340 -0.000 0.000 0.183 46 R C 0.908 177.246 176.300 0.063 0.000 0.838 46 R CA -0.235 55.903 56.100 0.063 0.000 0.615 46 R CB -0.478 29.858 30.300 0.061 0.000 1.595 46 R HN 0.263 nan 8.270 nan 0.000 0.355 47 S N 0.768 116.501 115.700 0.055 0.000 2.380 47 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 47 S C 0.456 175.089 174.600 0.055 0.000 1.043 47 S CA 1.605 59.833 58.200 0.046 0.000 1.038 47 S CB -1.213 62.011 63.200 0.040 0.000 0.872 47 S HN 0.633 nan 8.310 nan 0.000 0.456 48 D N 1.076 121.523 120.400 0.078 0.000 2.341 48 D HA 0.574 5.213 4.640 -0.000 0.000 0.245 48 D C -0.006 176.362 176.300 0.114 0.000 1.106 48 D CA -0.131 53.927 54.000 0.096 0.000 0.905 48 D CB 1.054 41.944 40.800 0.148 0.000 1.202 48 D HN 0.349 nan 8.370 nan 0.000 0.426 49 A N 1.946 124.826 122.820 0.100 0.000 2.474 49 A HA 0.233 4.553 4.320 -0.000 0.000 0.249 49 A C -1.924 175.710 177.584 0.084 0.000 0.891 49 A CA -0.479 51.627 52.037 0.115 0.000 1.135 49 A CB 0.229 19.279 19.000 0.082 0.000 1.191 49 A HN 0.563 nan 8.150 nan 0.000 0.471 50 P HA -0.065 nan 4.420 nan 0.000 0.259 50 P C -0.182 177.108 177.300 -0.016 0.000 1.307 50 P CA 0.317 63.333 63.100 -0.140 0.000 0.768 50 P CB -0.535 30.916 31.700 -0.414 0.000 1.199 51 Q N -0.087 119.848 119.800 0.224 0.000 3.125 51 Q HA -0.178 4.162 4.340 -0.000 0.000 0.330 51 Q C 1.360 177.659 176.000 0.498 0.000 1.552 51 Q CA 0.443 56.488 55.803 0.403 0.000 0.667 51 Q CB 0.019 28.929 28.738 0.287 0.000 1.282 51 Q HN 0.308 nan 8.270 nan 0.000 0.571 52 L N 1.997 123.615 121.223 0.659 0.000 2.197 52 L HA -0.292 4.048 4.340 -0.000 0.000 0.215 52 L C 2.621 179.583 176.870 0.153 0.000 1.095 52 L CA 1.890 57.051 54.840 0.535 0.000 0.764 52 L CB -0.509 41.843 42.059 0.488 0.000 0.897 52 L HN 0.614 nan 8.230 nan 0.000 0.436 53 R N 0.535 120.938 120.500 -0.161 0.000 2.113 53 R HA -0.220 4.119 4.340 -0.000 0.000 0.231 53 R C 1.955 178.105 176.300 -0.250 0.000 1.129 53 R CA 2.316 57.948 56.100 -0.781 0.000 0.915 53 R CB -0.292 29.812 30.300 -0.327 0.000 0.837 53 R HN 0.304 nan 8.270 nan 0.000 0.430 54 D N -0.148 120.201 120.400 -0.086 0.000 2.228 54 D HA -0.206 4.434 4.640 -0.000 0.000 0.203 54 D C 1.670 177.942 176.300 -0.047 0.000 0.988 54 D CA 1.266 55.219 54.000 -0.080 0.000 0.864 54 D CB -0.107 40.653 40.800 -0.067 0.000 0.928 54 D HN 0.512 nan 8.370 nan 0.000 0.469 55 E N -0.692 119.554 120.200 0.077 0.000 2.076 55 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 55 E C 2.036 178.822 176.600 0.310 0.000 0.979 55 E CA 0.162 56.694 56.400 0.221 0.000 0.807 55 E CB -0.039 29.922 29.700 0.436 0.000 0.761 55 E HN 0.193 nan 8.360 nan 0.000 0.454 56 Y N 2.080 122.402 120.300 0.038 0.000 2.097 56 Y HA -0.206 4.344 4.550 -0.000 0.000 0.282 56 Y C 2.041 177.918 175.900 -0.038 0.000 1.152 56 Y CA 1.693 59.778 58.100 -0.026 0.000 1.136 56 Y CB -0.337 37.873 38.460 -0.417 0.000 0.975 56 Y HN -0.069 nan 8.280 nan 0.000 0.498 57 R N -0.475 119.830 120.500 -0.324 0.000 2.127 57 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 57 R C 2.071 178.205 176.300 -0.277 0.000 1.134 57 R CA 1.773 57.630 56.100 -0.405 0.000 0.975 57 R CB -1.125 29.005 30.300 -0.283 0.000 0.865 57 R HN 0.397 nan 8.270 nan 0.000 0.447 58 T N -0.079 114.338 114.554 -0.229 0.000 2.942 58 T HA -0.055 4.295 4.350 -0.000 0.000 0.265 58 T C 1.384 175.816 174.700 -0.447 0.000 1.062 58 T CA 0.760 62.636 62.100 -0.374 0.000 1.139 58 T CB -0.204 68.401 68.868 -0.438 0.000 0.883 58 T HN 0.200 nan 8.240 nan 0.000 0.468 59 Y N 1.571 121.754 120.300 -0.195 0.000 2.421 59 Y HA 0.063 4.613 4.550 -0.000 0.000 0.292 59 Y C 2.302 178.135 175.900 -0.112 0.000 1.136 59 Y CA 0.607 58.656 58.100 -0.085 0.000 1.255 59 Y CB -0.074 38.460 38.460 0.124 0.000 0.991 59 Y HN 0.131 nan 8.280 nan 0.000 0.552 60 K N -0.272 120.096 120.400 -0.053 0.000 2.021 60 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 60 K C 2.000 178.533 176.600 -0.111 0.000 1.047 60 K CA 0.858 57.076 56.287 -0.116 0.000 0.943 60 K CB -0.403 31.918 32.500 -0.300 0.000 0.725 60 K HN 0.205 nan 8.250 nan 0.000 0.439 61 L N 1.352 122.480 121.223 -0.159 0.000 1.944 61 L HA -0.238 4.102 4.340 -0.000 0.000 0.218 61 L C 2.099 178.897 176.870 -0.119 0.000 1.075 61 L CA 1.549 56.310 54.840 -0.131 0.000 0.767 61 L CB -0.325 41.643 42.059 -0.152 0.000 0.890 61 L HN 0.233 nan 8.230 nan 0.000 0.434 62 L N 0.162 121.270 121.223 -0.193 0.000 2.447 62 L HA -0.082 4.258 4.340 -0.000 0.000 0.225 62 L C 1.249 178.083 176.870 -0.060 0.000 1.148 62 L CA -0.013 54.732 54.840 -0.159 0.000 0.808 62 L CB -0.936 40.938 42.059 -0.310 0.000 0.928 62 L HN 0.274 nan 8.230 nan 0.000 0.448 63 A N 0.695 123.494 122.820 -0.035 0.000 2.537 63 A HA 0.347 4.667 4.320 -0.000 0.000 0.260 63 A C 1.396 178.991 177.584 0.019 0.000 1.082 63 A CA 0.810 52.859 52.037 0.020 0.000 0.765 63 A CB -0.401 18.613 19.000 0.023 0.000 1.019 63 A HN 0.584 nan 8.150 nan 0.000 0.507 64 G N 0.922 109.745 108.800 0.039 0.000 2.195 64 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.224 64 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.224 64 G C 0.197 175.113 174.900 0.026 0.000 0.990 64 G CA 0.002 45.123 45.100 0.035 0.000 0.639 64 G HN 1.091 nan 8.290 nan 0.000 0.514 65 C N 2.911 122.224 119.300 0.022 0.000 2.273 65 C HA 0.621 5.081 4.460 -0.000 0.000 0.328 65 C C 1.190 176.194 174.990 0.022 0.000 1.275 65 C CA 0.034 59.059 59.018 0.013 0.000 1.704 65 C CB 0.062 27.799 27.740 -0.004 0.000 2.326 65 C HN 0.555 nan 8.230 nan 0.000 0.517 66 T N 2.707 117.266 114.554 0.009 0.000 2.723 66 T HA 0.254 4.604 4.350 -0.000 0.000 0.260 66 T C 1.243 175.918 174.700 -0.041 0.000 1.019 66 T CA 1.652 63.745 62.100 -0.012 0.000 1.155 66 T CB -0.128 68.729 68.868 -0.018 0.000 1.024 66 T HN 1.476 nan 8.240 nan 0.000 0.491 67 G N 2.735 111.461 108.800 -0.122 0.000 2.176 67 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.252 67 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.252 67 G C -0.044 174.887 174.900 0.051 0.000 1.024 67 G CA -0.490 44.429 45.100 -0.302 0.000 0.755 67 G HN 0.686 nan 8.290 nan 0.000 0.507 68 I N 1.471 122.172 120.570 0.219 0.000 2.406 68 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 68 I C -1.871 174.491 176.117 0.408 0.000 0.999 68 I CA -2.898 58.599 61.300 0.328 0.000 1.124 68 I CB 1.593 39.702 38.000 0.182 0.000 1.289 68 I HN -0.068 nan 8.210 nan 0.000 0.441 69 P HA 0.090 nan 4.420 nan 0.000 0.268 69 P C -0.498 176.869 177.300 0.111 0.000 1.204 69 P CA -0.311 62.899 63.100 0.183 0.000 0.768 69 P CB 0.648 32.392 31.700 0.074 0.000 0.842 70 N N 1.048 119.711 118.700 -0.062 0.000 2.453 70 N HA 0.114 4.854 4.740 -0.000 0.000 0.253 70 N C -0.147 175.056 175.510 -0.512 0.000 1.252 70 N CA -0.189 52.716 53.050 -0.243 0.000 0.917 70 N CB 0.579 38.855 38.487 -0.351 0.000 1.117 70 N HN 0.239 nan 8.380 nan 0.000 0.442 71 V N 1.625 121.295 119.914 -0.406 0.000 2.713 71 V HA 0.333 4.453 4.120 -0.000 0.000 0.307 71 V C -0.684 175.150 176.094 -0.433 0.000 1.052 71 V CA -0.133 61.951 62.300 -0.360 0.000 0.967 71 V CB 0.952 32.808 31.823 0.056 0.000 1.019 71 V HN 0.629 nan 8.190 nan 0.000 0.459 72 Y N 4.757 125.030 120.300 -0.045 0.000 2.476 72 Y HA 0.490 5.040 4.550 -0.000 0.000 0.261 72 Y C -0.145 175.795 175.900 0.066 0.000 1.077 72 Y CA -0.450 57.660 58.100 0.015 0.000 1.240 72 Y CB 0.482 38.922 38.460 -0.033 0.000 1.317 72 Y HN 0.688 nan 8.280 nan 0.000 0.540 73 Y N -0.541 119.668 120.300 -0.151 0.000 2.841 73 Y HA 0.429 4.979 4.550 -0.000 0.000 0.373 73 Y C -2.589 173.111 175.900 -0.333 0.000 1.170 73 Y CA -2.305 55.670 58.100 -0.208 0.000 1.196 73 Y CB 1.020 39.363 38.460 -0.194 0.000 1.433 73 Y HN -0.189 nan 8.280 nan 0.000 0.479 74 F N 2.896 121.985 119.950 -1.435 0.000 2.688 74 F HA 0.653 5.180 4.527 -0.000 0.000 0.332 74 F C -0.672 174.553 175.800 -0.959 0.000 1.131 74 F CA 0.339 57.750 58.000 -0.981 0.000 1.113 74 F CB 1.038 39.448 39.000 -0.983 0.000 1.359 74 F HN 0.816 nan 8.300 nan 0.000 0.551 75 G N 3.601 111.688 108.800 -1.189 0.000 2.976 75 G HA2 0.471 4.431 3.960 -0.000 0.000 0.276 75 G HA3 0.471 4.431 3.960 -0.000 0.000 0.276 75 G C -1.794 172.788 174.900 -0.530 0.000 1.207 75 G CA -0.717 43.975 45.100 -0.680 0.000 0.803 75 G HN 0.641 nan 8.290 nan 0.000 0.572 76 Q N 0.527 120.203 119.800 -0.207 0.000 2.490 76 Q HA 0.370 4.710 4.340 -0.000 0.000 0.255 76 Q C -1.243 174.739 176.000 -0.029 0.000 0.997 76 Q CA -0.357 55.373 55.803 -0.121 0.000 0.709 76 Q CB 1.061 29.752 28.738 -0.078 0.000 1.255 76 Q HN 0.333 nan 8.270 nan 0.000 0.486 77 E N 3.345 123.551 120.200 0.010 0.000 2.079 77 E HA 0.291 4.641 4.350 -0.000 0.000 0.252 77 E C 0.600 177.230 176.600 0.049 0.000 0.992 77 E CA 0.401 56.839 56.400 0.063 0.000 0.829 77 E CB 0.906 30.687 29.700 0.135 0.000 1.158 77 E HN 0.946 nan 8.360 nan 0.000 0.435 78 G N 2.706 111.498 108.800 -0.014 0.000 2.556 78 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.283 78 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.283 78 G C 0.699 175.498 174.900 -0.169 0.000 1.177 78 G CA 0.101 45.153 45.100 -0.079 0.000 0.978 78 G HN 0.541 nan 8.290 nan 0.000 0.554 79 L N 2.053 123.055 121.223 -0.368 0.000 2.700 79 L HA 0.145 4.485 4.340 -0.000 0.000 0.240 79 L C 0.780 177.318 176.870 -0.554 0.000 1.162 79 L CA 0.626 55.182 54.840 -0.472 0.000 0.874 79 L CB -0.581 41.146 42.059 -0.553 0.000 1.001 79 L HN 0.568 nan 8.230 nan 0.000 0.447 80 H N -1.285 117.812 119.070 0.045 0.000 2.869 80 H HA 0.501 5.057 4.556 -0.000 0.000 0.342 80 H C -0.761 174.569 175.328 0.003 0.000 1.250 80 H CA -0.951 55.137 56.048 0.067 0.000 1.217 80 H CB 1.127 30.996 29.762 0.178 0.000 1.917 80 H HN -0.084 nan 8.280 nan 0.000 0.586 81 N N 0.938 119.722 118.700 0.140 0.000 2.352 81 N HA 0.313 5.053 4.740 -0.000 0.000 0.291 81 N C -0.800 174.596 175.510 -0.190 0.000 1.040 81 N CA -0.440 52.560 53.050 -0.084 0.000 0.864 81 N CB 3.028 41.530 38.487 0.025 0.000 1.440 81 N HN 0.415 nan 8.380 nan 0.000 0.483 82 V N 0.192 119.872 119.914 -0.390 0.000 2.769 82 V HA 0.787 4.907 4.120 -0.000 0.000 0.312 82 V C -1.033 174.868 176.094 -0.322 0.000 1.061 82 V CA -0.797 61.221 62.300 -0.469 0.000 0.931 82 V CB 1.946 33.430 31.823 -0.566 0.000 1.010 82 V HN 0.441 nan 8.190 nan 0.000 0.433 83 L N 5.058 126.128 121.223 -0.255 0.000 2.441 83 L HA 0.741 5.081 4.340 -0.000 0.000 0.270 83 L C -0.762 175.956 176.870 -0.253 0.000 0.973 83 L CA -0.223 54.540 54.840 -0.130 0.000 0.842 83 L CB 1.857 43.921 42.059 0.009 0.000 1.239 83 L HN 0.681 nan 8.230 nan 0.000 0.406 84 V N 6.423 126.176 119.914 -0.269 0.000 2.509 84 V HA 0.577 4.697 4.120 -0.000 0.000 0.284 84 V C 0.243 176.190 176.094 -0.246 0.000 1.047 84 V CA -0.194 61.910 62.300 -0.328 0.000 0.952 84 V CB 1.351 32.831 31.823 -0.572 0.000 0.988 84 V HN 0.672 nan 8.190 nan 0.000 0.469 85 I N 2.044 122.494 120.570 -0.201 0.000 2.994 85 I HA 0.365 4.535 4.170 -0.000 0.000 0.306 85 I C -0.527 175.548 176.117 -0.071 0.000 1.195 85 I CA -0.922 60.229 61.300 -0.248 0.000 1.001 85 I CB 2.404 40.170 38.000 -0.389 0.000 1.244 85 I HN 0.491 nan 8.210 nan 0.000 0.437 86 D N 2.754 123.104 120.400 -0.083 0.000 2.478 86 D HA 0.115 4.755 4.640 -0.000 0.000 0.234 86 D C -0.276 175.997 176.300 -0.045 0.000 1.154 86 D CA 0.210 54.235 54.000 0.041 0.000 0.874 86 D CB 1.203 41.990 40.800 -0.022 0.000 1.198 86 D HN 0.115 nan 8.370 nan 0.000 0.455 87 L N 1.994 123.209 121.223 -0.014 0.000 2.439 87 L HA 0.401 4.741 4.340 -0.000 0.000 0.261 87 L C -0.536 176.277 176.870 -0.096 0.000 1.153 87 L CA 0.049 54.863 54.840 -0.043 0.000 0.808 87 L CB 0.622 42.675 42.059 -0.010 0.000 1.126 87 L HN 0.297 nan 8.230 nan 0.000 0.460 88 L N 1.748 122.908 121.223 -0.105 0.000 2.479 88 L HA 0.554 4.894 4.340 -0.000 0.000 0.255 88 L C 0.339 177.162 176.870 -0.078 0.000 1.026 88 L CA -0.828 53.930 54.840 -0.137 0.000 0.842 88 L CB 1.841 43.751 42.059 -0.249 0.000 1.444 88 L HN 0.714 nan 8.230 nan 0.000 0.409 89 G N 0.592 109.358 108.800 -0.057 0.000 2.583 89 G HA2 0.338 4.298 3.960 -0.000 0.000 0.275 89 G HA3 0.338 4.298 3.960 -0.000 0.000 0.275 89 G C -2.466 172.383 174.900 -0.086 0.000 1.342 89 G CA -0.650 44.418 45.100 -0.055 0.000 1.030 89 G HN 0.382 nan 8.290 nan 0.000 0.520 90 P HA 0.099 nan 4.420 nan 0.000 0.268 90 P C 0.211 177.411 177.300 -0.167 0.000 1.208 90 P CA -0.048 62.972 63.100 -0.133 0.000 0.777 90 P CB 0.785 32.394 31.700 -0.153 0.000 0.875 91 S N 1.726 117.360 115.700 -0.110 0.000 2.584 91 S HA 0.147 4.617 4.470 -0.000 0.000 0.273 91 S C 1.603 176.137 174.600 -0.109 0.000 1.311 91 S CA -0.749 57.408 58.200 -0.070 0.000 1.034 91 S CB 0.101 63.301 63.200 0.001 0.000 0.939 91 S HN 0.365 nan 8.310 nan 0.000 0.513 92 L N 0.683 121.863 121.223 -0.072 0.000 2.263 92 L HA -0.150 4.190 4.340 -0.000 0.000 0.216 92 L C 2.745 179.686 176.870 0.117 0.000 1.111 92 L CA 1.782 56.579 54.840 -0.072 0.000 0.773 92 L CB -0.683 41.424 42.059 0.080 0.000 0.906 92 L HN 0.810 nan 8.230 nan 0.000 0.439 93 E N 0.512 120.793 120.200 0.135 0.000 2.046 93 E HA -0.184 4.166 4.350 -0.000 0.000 0.190 93 E C 1.740 178.392 176.600 0.086 0.000 0.982 93 E CA 1.406 57.907 56.400 0.168 0.000 0.800 93 E CB 0.023 29.810 29.700 0.146 0.000 0.756 93 E HN 0.378 nan 8.360 nan 0.000 0.449 94 D N 0.174 120.589 120.400 0.026 0.000 2.097 94 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 94 D C 2.190 178.487 176.300 -0.005 0.000 0.984 94 D CA 0.802 54.802 54.000 0.001 0.000 0.826 94 D CB -0.273 40.510 40.800 -0.028 0.000 0.973 94 D HN 0.235 nan 8.370 nan 0.000 0.460 95 L N 0.906 122.096 121.223 -0.055 0.000 1.997 95 L HA -0.216 4.124 4.340 -0.000 0.000 0.216 95 L C 2.709 179.699 176.870 0.200 0.000 1.074 95 L CA 0.935 55.759 54.840 -0.027 0.000 0.763 95 L CB -0.537 41.286 42.059 -0.393 0.000 0.890 95 L HN 0.099 nan 8.230 nan 0.000 0.434 96 L N 0.126 121.433 121.223 0.139 0.000 1.978 96 L HA -0.336 4.004 4.340 -0.000 0.000 0.218 96 L C 2.368 179.160 176.870 -0.129 0.000 1.075 96 L CA 2.390 57.053 54.840 -0.295 0.000 0.767 96 L CB -0.430 41.380 42.059 -0.416 0.000 0.890 96 L HN 0.438 nan 8.230 nan 0.000 0.434 97 D N -0.373 119.996 120.400 -0.052 0.000 2.116 97 D HA -0.252 4.388 4.640 -0.000 0.000 0.193 97 D C 2.212 178.515 176.300 0.006 0.000 0.998 97 D CA 1.708 55.692 54.000 -0.025 0.000 0.836 97 D CB -0.206 40.595 40.800 0.002 0.000 0.951 97 D HN 0.379 nan 8.370 nan 0.000 0.449 98 L N -0.417 120.829 121.223 0.038 0.000 2.093 98 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 98 L C 2.301 179.231 176.870 0.100 0.000 1.085 98 L CA 0.638 55.515 54.840 0.061 0.000 0.755 98 L CB -0.217 41.879 42.059 0.061 0.000 0.904 98 L HN 0.264 nan 8.230 nan 0.000 0.435 99 C N 0.566 119.963 119.300 0.161 0.000 2.539 99 C HA 0.277 4.737 4.460 -0.000 0.000 0.271 99 C C 1.356 176.412 174.990 0.110 0.000 1.412 99 C CA 0.410 59.551 59.018 0.205 0.000 1.729 99 C CB -1.642 26.355 27.740 0.429 0.000 1.739 99 C HN 0.770 nan 8.230 nan 0.000 0.570 100 G N 1.762 110.588 108.800 0.043 0.000 2.970 100 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.249 100 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.249 100 G C 0.346 175.217 174.900 -0.048 0.000 1.113 100 G CA 0.064 45.167 45.100 0.006 0.000 1.119 100 G HN 0.653 nan 8.290 nan 0.000 0.552 101 R N -1.388 119.059 120.500 -0.088 0.000 3.968 101 R HA -0.301 4.039 4.340 -0.000 0.000 0.322 101 R C 0.586 176.736 176.300 -0.249 0.000 1.279 101 R CA 2.709 58.716 56.100 -0.155 0.000 1.074 101 R CB -2.256 27.979 30.300 -0.107 0.000 1.459 101 R HN 1.885 nan 8.270 nan 0.000 0.575 102 K N -2.590 117.659 120.400 -0.251 0.000 2.622 102 K HA 0.487 4.807 4.320 -0.000 0.000 0.273 102 K C -1.196 175.308 176.600 -0.161 0.000 0.957 102 K CA -1.084 55.021 56.287 -0.302 0.000 0.861 102 K CB 0.812 33.212 32.500 -0.165 0.000 1.405 102 K HN -0.136 nan 8.250 nan 0.000 0.406 103 F N 1.090 121.012 119.950 -0.047 0.000 2.403 103 F HA 0.531 5.057 4.527 -0.000 0.000 0.326 103 F C 0.866 176.638 175.800 -0.046 0.000 1.099 103 F CA -0.867 57.101 58.000 -0.053 0.000 1.036 103 F CB 1.463 40.394 39.000 -0.116 0.000 1.336 103 F HN 0.694 nan 8.300 nan 0.000 0.497 104 S N -0.827 114.983 115.700 0.183 0.000 2.509 104 S HA 0.441 4.911 4.470 -0.000 0.000 0.297 104 S C 0.638 175.277 174.600 0.064 0.000 1.118 104 S CA -0.769 57.486 58.200 0.091 0.000 1.074 104 S CB 1.458 64.688 63.200 0.051 0.000 1.038 104 S HN 0.364 nan 8.310 nan 0.000 0.498 105 V N 2.807 122.774 119.914 0.087 0.000 2.257 105 V HA -0.346 3.774 4.120 -0.000 0.000 0.257 105 V C 2.716 178.867 176.094 0.096 0.000 1.077 105 V CA 2.715 65.094 62.300 0.132 0.000 1.063 105 V CB -1.171 30.778 31.823 0.210 0.000 0.664 105 V HN 1.077 nan 8.190 nan 0.000 0.450 106 K N -0.467 119.951 120.400 0.030 0.000 1.971 106 K HA -0.260 4.060 4.320 -0.000 0.000 0.221 106 K C 2.202 178.748 176.600 -0.090 0.000 1.050 106 K CA 2.501 58.764 56.287 -0.041 0.000 0.967 106 K CB -0.744 31.703 32.500 -0.089 0.000 0.733 106 K HN 0.489 nan 8.250 nan 0.000 0.445 107 T N 0.914 115.383 114.554 -0.142 0.000 2.684 107 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 107 T C 1.840 176.451 174.700 -0.148 0.000 1.032 107 T CA 1.833 63.812 62.100 -0.202 0.000 1.155 107 T CB -0.357 68.312 68.868 -0.333 0.000 0.857 107 T HN 0.116 nan 8.240 nan 0.000 0.457 108 V N 1.559 121.430 119.914 -0.072 0.000 2.223 108 V HA -0.212 3.908 4.120 -0.000 0.000 0.244 108 V C 2.862 178.886 176.094 -0.116 0.000 1.045 108 V CA 1.869 64.157 62.300 -0.020 0.000 1.000 108 V CB -1.413 30.448 31.823 0.063 0.000 0.635 108 V HN 0.580 nan 8.190 nan 0.000 0.445 109 A N -0.343 122.444 122.820 -0.056 0.000 1.915 109 A HA -0.342 3.978 4.320 -0.000 0.000 0.220 109 A C 2.220 179.666 177.584 -0.231 0.000 1.198 109 A CA 2.852 54.782 52.037 -0.179 0.000 0.647 109 A CB -0.626 18.360 19.000 -0.023 0.000 0.825 109 A HN 0.562 nan 8.150 nan 0.000 0.456 110 M N -1.123 118.401 119.600 -0.126 0.000 2.319 110 M HA -0.063 4.417 4.480 -0.000 0.000 0.265 110 M C 2.467 178.790 176.300 0.038 0.000 1.068 110 M CA 1.163 56.424 55.300 -0.065 0.000 1.118 110 M CB -0.385 32.124 32.600 -0.151 0.000 1.395 110 M HN 0.515 nan 8.290 nan 0.000 0.435 111 A N 0.634 123.466 122.820 0.020 0.000 1.874 111 A HA 0.088 4.408 4.320 -0.000 0.000 0.214 111 A C 2.428 179.965 177.584 -0.078 0.000 1.189 111 A CA 1.500 53.541 52.037 0.005 0.000 0.615 111 A CB -0.930 18.030 19.000 -0.067 0.000 0.830 111 A HN 0.425 nan 8.150 nan 0.000 0.443 112 A N 0.271 122.891 122.820 -0.332 0.000 1.884 112 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 112 A C 2.111 179.479 177.584 -0.360 0.000 1.197 112 A CA 2.206 53.800 52.037 -0.739 0.000 0.637 112 A CB -0.629 16.960 19.000 -2.351 0.000 0.827 112 A HN 0.561 nan 8.150 nan 0.000 0.450 113 K N -0.779 119.460 120.400 -0.268 0.000 1.977 113 K HA -0.241 4.079 4.320 -0.000 0.000 0.218 113 K C 2.417 179.062 176.600 0.075 0.000 1.051 113 K CA 1.935 58.233 56.287 0.019 0.000 0.953 113 K CB -0.412 32.111 32.500 0.040 0.000 0.727 113 K HN 0.668 nan 8.250 nan 0.000 0.445 114 Q N 0.415 120.254 119.800 0.066 0.000 2.045 114 Q HA -0.219 4.121 4.340 -0.000 0.000 0.206 114 Q C 2.309 178.397 176.000 0.146 0.000 0.991 114 Q CA 1.903 57.764 55.803 0.096 0.000 0.851 114 Q CB -0.326 28.473 28.738 0.102 0.000 0.911 114 Q HN 0.375 nan 8.270 nan 0.000 0.418 115 M N 0.261 119.959 119.600 0.163 0.000 2.399 115 M HA -0.237 4.243 4.480 -0.000 0.000 0.263 115 M C 2.280 178.736 176.300 0.260 0.000 1.067 115 M CA 1.356 56.810 55.300 0.257 0.000 1.084 115 M CB -0.730 31.878 32.600 0.013 0.000 1.252 115 M HN 0.204 nan 8.290 nan 0.000 0.454 116 L N 0.751 122.133 121.223 0.264 0.000 2.151 116 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 116 L C 2.482 179.491 176.870 0.232 0.000 1.084 116 L CA 2.266 57.287 54.840 0.301 0.000 0.764 116 L CB -0.992 41.308 42.059 0.402 0.000 0.891 116 L HN 0.343 nan 8.230 nan 0.000 0.435 117 A N -1.152 121.777 122.820 0.181 0.000 1.929 117 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 117 A C 2.278 179.912 177.584 0.084 0.000 1.176 117 A CA 1.141 53.253 52.037 0.126 0.000 0.628 117 A CB -0.366 18.690 19.000 0.093 0.000 0.816 117 A HN 0.416 nan 8.150 nan 0.000 0.444 118 R N -0.423 120.136 120.500 0.099 0.000 2.075 118 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 118 R C 1.884 178.179 176.300 -0.008 0.000 1.126 118 R CA 1.357 57.486 56.100 0.049 0.000 0.963 118 R CB -1.180 29.164 30.300 0.073 0.000 0.858 118 R HN 0.395 nan 8.270 nan 0.000 0.435 119 V N 1.502 121.416 119.914 0.001 0.000 3.141 119 V HA -0.156 3.964 4.120 -0.000 0.000 0.265 119 V C 2.411 178.318 176.094 -0.311 0.000 1.126 119 V CA 1.281 63.498 62.300 -0.139 0.000 1.141 119 V CB -0.413 31.371 31.823 -0.065 0.000 0.743 119 V HN 0.357 nan 8.190 nan 0.000 0.492 120 Q N -0.359 119.398 119.800 -0.071 0.000 2.084 120 Q HA -0.106 4.234 4.340 -0.000 0.000 0.194 120 Q C 2.465 178.410 176.000 -0.093 0.000 0.969 120 Q CA 1.395 57.147 55.803 -0.086 0.000 0.829 120 Q CB -0.015 28.656 28.738 -0.113 0.000 0.904 120 Q HN 0.557 nan 8.270 nan 0.000 0.464 121 S N 1.301 116.969 115.700 -0.054 0.000 2.393 121 S HA -0.263 4.207 4.470 -0.000 0.000 0.235 121 S C 1.900 176.509 174.600 0.015 0.000 1.061 121 S CA 1.907 60.092 58.200 -0.026 0.000 1.129 121 S CB -0.610 62.581 63.200 -0.015 0.000 1.011 121 S HN 0.394 nan 8.310 nan 0.000 0.436 122 I N 0.805 121.391 120.570 0.027 0.000 2.118 122 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 122 I C 2.293 178.563 176.117 0.255 0.000 1.070 122 I CA 1.834 63.192 61.300 0.098 0.000 1.327 122 I CB -0.669 37.417 38.000 0.142 0.000 1.034 122 I HN 0.450 nan 8.210 nan 0.000 0.405 123 H N 0.458 119.627 119.070 0.164 0.000 2.422 123 H HA -0.138 4.418 4.556 -0.000 0.000 0.298 123 H C 1.703 177.183 175.328 0.254 0.000 1.098 123 H CA 0.905 57.113 56.048 0.268 0.000 1.315 123 H CB 0.047 29.929 29.762 0.199 0.000 1.382 123 H HN 0.457 nan 8.280 nan 0.000 0.523 124 E N 0.636 120.965 120.200 0.215 0.000 2.511 124 E HA -0.059 4.291 4.350 -0.000 0.000 0.196 124 E C 0.848 177.503 176.600 0.092 0.000 1.066 124 E CA 0.372 56.838 56.400 0.109 0.000 0.871 124 E CB 0.263 29.965 29.700 0.003 0.000 0.863 124 E HN 0.303 nan 8.360 nan 0.000 0.520 125 K N 0.389 120.860 120.400 0.119 0.000 2.498 125 K HA 0.160 4.480 4.320 -0.000 0.000 0.207 125 K C 0.162 176.839 176.600 0.128 0.000 1.033 125 K CA -0.196 56.144 56.287 0.087 0.000 1.138 125 K CB 0.753 33.280 32.500 0.045 0.000 0.860 125 K HN -0.109 nan 8.250 nan 0.000 0.490 126 S N 0.453 116.186 115.700 0.056 0.000 3.521 126 S HA -0.181 4.289 4.470 -0.000 0.000 0.328 126 S C 0.000 174.454 174.600 -0.243 0.000 1.165 126 S CA 0.554 58.549 58.200 -0.342 0.000 0.941 126 S CB -1.654 61.375 63.200 -0.284 0.000 0.951 126 S HN 0.340 nan 8.310 nan 0.000 0.539 127 L N 1.108 122.479 121.223 0.247 0.000 2.381 127 L HA 0.643 4.983 4.340 -0.000 0.000 0.274 127 L C 0.317 177.475 176.870 0.480 0.000 0.988 127 L CA -1.071 53.942 54.840 0.288 0.000 0.824 127 L CB 1.813 43.901 42.059 0.047 0.000 1.263 127 L HN 0.129 nan 8.230 nan 0.000 0.410 128 V N -0.267 119.875 119.914 0.380 0.000 2.834 128 V HA 0.138 4.258 4.120 -0.000 0.000 0.301 128 V C 0.484 176.740 176.094 0.270 0.000 1.066 128 V CA -0.294 62.124 62.300 0.197 0.000 1.052 128 V CB 0.879 32.731 31.823 0.048 0.000 1.021 128 V HN 0.719 nan 8.190 nan 0.000 0.480 129 Y N 2.487 122.901 120.300 0.189 0.000 2.397 129 Y HA 0.178 4.728 4.550 -0.000 0.000 0.292 129 Y C 1.941 177.892 175.900 0.086 0.000 1.115 129 Y CA 0.861 59.048 58.100 0.145 0.000 1.208 129 Y CB -0.032 38.520 38.460 0.154 0.000 1.046 129 Y HN 0.784 nan 8.280 nan 0.000 0.552 130 R N 0.201 120.762 120.500 0.102 0.000 3.989 130 R HA -0.270 4.070 4.340 -0.000 0.000 0.335 130 R C -0.661 175.601 176.300 -0.062 0.000 1.223 130 R CA 1.274 57.376 56.100 0.003 0.000 0.962 130 R CB -2.011 28.267 30.300 -0.036 0.000 1.393 130 R HN 0.411 nan 8.270 nan 0.000 0.554 131 D N -0.103 120.246 120.400 -0.085 0.000 3.220 131 D HA 0.150 4.790 4.640 -0.000 0.000 0.309 131 D C -0.745 175.690 176.300 0.225 0.000 1.276 131 D CA -0.352 53.617 54.000 -0.051 0.000 0.736 131 D CB 0.359 41.002 40.800 -0.262 0.000 1.304 131 D HN 0.017 nan 8.370 nan 0.000 0.582 132 I N 2.950 123.710 120.570 0.316 0.000 2.363 132 I HA 0.230 4.399 4.170 -0.000 0.000 0.292 132 I C 0.348 176.576 176.117 0.186 0.000 1.075 132 I CA 0.094 61.593 61.300 0.332 0.000 1.333 132 I CB 0.053 38.199 38.000 0.244 0.000 1.415 132 I HN 0.279 nan 8.210 nan 0.000 0.502 133 K N 7.634 128.143 120.400 0.181 0.000 2.527 133 K HA 0.519 4.839 4.320 -0.000 0.000 0.260 133 K C -2.688 173.948 176.600 0.059 0.000 0.937 133 K CA -1.426 54.852 56.287 -0.015 0.000 0.826 133 K CB 2.403 35.010 32.500 0.178 0.000 1.359 133 K HN -0.037 nan 8.250 nan 0.000 0.434 134 P HA -0.171 nan 4.420 nan 0.000 0.223 134 P C -0.242 177.195 177.300 0.228 0.000 1.144 134 P CA 1.218 64.369 63.100 0.085 0.000 0.783 134 P CB 0.071 31.804 31.700 0.055 0.000 0.771 135 D N -0.349 120.144 120.400 0.155 0.000 2.312 135 D HA -0.089 4.551 4.640 -0.000 0.000 0.211 135 D C 1.229 177.602 176.300 0.121 0.000 0.964 135 D CA 0.722 54.799 54.000 0.128 0.000 0.877 135 D CB -0.835 40.024 40.800 0.097 0.000 0.924 135 D HN 0.173 nan 8.370 nan 0.000 0.515 136 N N -0.588 118.213 118.700 0.169 0.000 2.336 136 N HA 0.083 4.823 4.740 -0.000 0.000 0.189 136 N C -0.664 174.776 175.510 -0.116 0.000 1.113 136 N CA 0.043 53.110 53.050 0.028 0.000 0.858 136 N CB 0.193 38.689 38.487 0.015 0.000 0.970 136 N HN 0.096 nan 8.380 nan 0.000 0.471 137 F N 0.765 120.717 119.950 0.004 0.000 2.427 137 F HA 0.483 5.010 4.527 -0.000 0.000 0.346 137 F C 0.304 176.094 175.800 -0.017 0.000 1.120 137 F CA -0.743 57.261 58.000 0.007 0.000 1.033 137 F CB 1.018 40.034 39.000 0.028 0.000 1.126 137 F HN -0.291 nan 8.300 nan 0.000 0.462 138 L N 4.266 125.567 121.223 0.131 0.000 2.286 138 L HA 0.678 5.018 4.340 -0.000 0.000 0.265 138 L C -0.285 176.657 176.870 0.120 0.000 1.012 138 L CA -1.288 53.582 54.840 0.050 0.000 0.818 138 L CB 2.244 44.298 42.059 -0.009 0.000 1.337 138 L HN 0.498 nan 8.230 nan 0.000 0.438 139 I N -1.717 118.872 120.570 0.032 0.000 2.648 139 I HA 0.727 4.897 4.170 -0.000 0.000 0.304 139 I C 0.549 176.771 176.117 0.175 0.000 1.009 139 I CA -0.770 60.599 61.300 0.114 0.000 1.114 139 I CB 1.674 39.649 38.000 -0.042 0.000 1.293 139 I HN 0.562 nan 8.210 nan 0.000 0.449 140 G N 3.361 112.366 108.800 0.342 0.000 2.720 140 G HA2 0.099 4.059 3.960 -0.000 0.000 0.237 140 G HA3 0.099 4.059 3.960 -0.000 0.000 0.237 140 G C 0.075 175.043 174.900 0.114 0.000 1.239 140 G CA -0.538 44.732 45.100 0.283 0.000 0.847 140 G HN 0.795 nan 8.290 nan 0.000 0.593 141 R N 1.911 122.449 120.500 0.062 0.000 2.678 141 R HA -0.030 4.310 4.340 -0.000 0.000 0.264 141 R C -0.692 175.645 176.300 0.062 0.000 0.995 141 R CA -0.330 55.793 56.100 0.039 0.000 1.098 141 R CB 0.484 30.804 30.300 0.033 0.000 0.949 141 R HN 0.424 nan 8.270 nan 0.000 0.422 142 P HA -0.296 nan 4.420 nan 0.000 0.221 142 P C -0.402 176.943 177.300 0.075 0.000 1.160 142 P CA 1.796 64.931 63.100 0.059 0.000 0.933 142 P CB 0.045 31.770 31.700 0.041 0.000 0.793 143 N N -0.533 118.204 118.700 0.063 0.000 2.904 143 N HA 0.223 4.963 4.740 -0.000 0.000 0.257 143 N C 0.077 175.624 175.510 0.063 0.000 1.363 143 N CA -0.283 52.804 53.050 0.063 0.000 0.856 143 N CB 0.742 39.259 38.487 0.050 0.000 1.166 143 N HN 0.266 nan 8.380 nan 0.000 0.499 144 S N 0.131 115.877 115.700 0.076 0.000 3.331 144 S HA 0.308 4.778 4.470 -0.000 0.000 0.316 144 S C 0.606 175.256 174.600 0.083 0.000 1.104 144 S CA -0.612 57.634 58.200 0.077 0.000 0.977 144 S CB 0.935 64.186 63.200 0.086 0.000 1.370 144 S HN 0.378 nan 8.310 nan 0.000 0.731 145 K N -0.046 120.408 120.400 0.090 0.000 2.374 145 K HA 0.358 4.678 4.320 -0.000 0.000 0.196 145 K C 0.124 176.786 176.600 0.103 0.000 1.023 145 K CA -0.056 56.282 56.287 0.085 0.000 1.103 145 K CB -0.137 32.409 32.500 0.077 0.000 0.848 145 K HN 0.363 nan 8.250 nan 0.000 0.528 146 N N 0.527 119.309 118.700 0.137 0.000 2.143 146 N HA 0.130 4.870 4.740 -0.000 0.000 0.222 146 N C 1.207 176.837 175.510 0.200 0.000 1.264 146 N CA 0.524 53.676 53.050 0.169 0.000 0.897 146 N CB 1.055 39.697 38.487 0.257 0.000 1.092 146 N HN 0.211 nan 8.380 nan 0.000 0.516 147 A N 1.931 124.857 122.820 0.177 0.000 1.954 147 A HA -0.209 4.111 4.320 -0.000 0.000 0.222 147 A C 1.494 179.224 177.584 0.242 0.000 1.199 147 A CA 1.573 53.724 52.037 0.190 0.000 0.657 147 A CB -0.440 18.657 19.000 0.162 0.000 0.823 147 A HN 0.226 nan 8.150 nan 0.000 0.463 148 N N -0.765 118.074 118.700 0.232 0.000 2.416 148 N HA 0.178 4.918 4.740 -0.000 0.000 0.215 148 N C -0.021 175.654 175.510 0.276 0.000 1.208 148 N CA 0.257 53.497 53.050 0.316 0.000 0.834 148 N CB 0.030 38.659 38.487 0.237 0.000 1.072 148 N HN 0.721 nan 8.380 nan 0.000 0.472 149 M N 0.379 120.090 119.600 0.185 0.000 2.598 149 M HA 0.470 4.950 4.480 -0.000 0.000 0.317 149 M C -1.373 174.965 176.300 0.062 0.000 1.179 149 M CA -0.629 54.704 55.300 0.054 0.000 0.936 149 M CB 1.894 34.415 32.600 -0.131 0.000 1.713 149 M HN -0.191 nan 8.290 nan 0.000 0.460 150 I N 3.560 124.131 120.570 0.001 0.000 2.418 150 I HA 0.351 4.520 4.170 -0.000 0.000 0.287 150 I C -1.465 174.697 176.117 0.075 0.000 1.008 150 I CA -0.638 60.731 61.300 0.116 0.000 1.104 150 I CB 1.389 39.476 38.000 0.145 0.000 1.264 150 I HN 0.639 nan 8.210 nan 0.000 0.438 151 Y N 4.807 125.150 120.300 0.071 0.000 2.618 151 Y HA 0.667 5.217 4.550 -0.000 0.000 0.326 151 Y C 0.211 176.030 175.900 -0.135 0.000 1.168 151 Y CA -0.980 57.129 58.100 0.016 0.000 1.269 151 Y CB 1.031 39.506 38.460 0.025 0.000 1.388 151 Y HN 0.124 nan 8.280 nan 0.000 0.528 152 V N 1.529 121.437 119.914 -0.009 0.000 2.715 152 V HA 0.812 4.932 4.120 -0.000 0.000 0.310 152 V C -0.613 175.321 176.094 -0.268 0.000 1.054 152 V CA -0.968 61.094 62.300 -0.397 0.000 0.928 152 V CB 1.475 33.041 31.823 -0.428 0.000 1.007 152 V HN 0.606 nan 8.190 nan 0.000 0.437 153 V N -0.903 118.750 119.914 -0.435 0.000 3.087 153 V HA 0.806 4.926 4.120 -0.000 0.000 0.306 153 V C -0.779 175.024 176.094 -0.485 0.000 1.187 153 V CA -0.879 61.200 62.300 -0.368 0.000 0.999 153 V CB 1.762 33.526 31.823 -0.099 0.000 1.049 153 V HN 0.979 nan 8.190 nan 0.000 0.431 154 D N 1.050 121.187 120.400 -0.439 0.000 5.036 154 D HA -0.171 4.469 4.640 -0.000 0.000 0.231 154 D C -1.046 174.908 176.300 -0.577 0.000 1.396 154 D CA 0.587 54.426 54.000 -0.268 0.000 1.180 154 D CB -0.574 40.173 40.800 -0.089 0.000 0.614 154 D HN 0.717 nan 8.370 nan 0.000 0.300 155 F N 1.498 121.398 119.950 -0.083 0.000 2.791 155 F HA 0.372 4.899 4.527 -0.000 0.000 0.308 155 F C 2.141 177.799 175.800 -0.235 0.000 1.138 155 F CA 0.043 57.918 58.000 -0.207 0.000 1.294 155 F CB 0.879 39.730 39.000 -0.248 0.000 0.975 155 F HN 0.378 nan 8.300 nan 0.000 0.512 156 G N -0.077 108.653 108.800 -0.116 0.000 2.653 156 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.212 156 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.212 156 G C 1.217 175.959 174.900 -0.263 0.000 1.138 156 G CA 0.612 45.563 45.100 -0.247 0.000 0.782 156 G HN 0.340 nan 8.290 nan 0.000 0.535 157 M N 0.427 119.871 119.600 -0.260 0.000 2.289 157 M HA 0.171 4.651 4.480 -0.000 0.000 0.335 157 M C 0.660 176.839 176.300 -0.202 0.000 0.961 157 M CA -0.107 55.054 55.300 -0.231 0.000 1.018 157 M CB 1.417 33.876 32.600 -0.236 0.000 1.678 157 M HN 0.040 nan 8.290 nan 0.000 0.589 158 V N 0.681 120.474 119.914 -0.201 0.000 2.788 158 V HA 0.246 4.366 4.120 -0.000 0.000 0.307 158 V C -0.055 175.947 176.094 -0.153 0.000 1.069 158 V CA 0.001 62.224 62.300 -0.130 0.000 1.173 158 V CB 0.318 32.101 31.823 -0.068 0.000 0.925 158 V HN 0.187 nan 8.190 nan 0.000 0.492 159 K N 2.902 123.234 120.400 -0.113 0.000 2.509 159 K HA 0.532 4.852 4.320 -0.000 0.000 0.266 159 K C -1.372 175.180 176.600 -0.080 0.000 0.987 159 K CA -0.616 55.605 56.287 -0.109 0.000 0.868 159 K CB 2.181 34.676 32.500 -0.008 0.000 1.421 159 K HN 0.623 nan 8.250 nan 0.000 0.444 160 F N 2.313 122.250 119.950 -0.021 0.000 2.424 160 F HA 0.135 4.661 4.527 -0.000 0.000 0.356 160 F C 1.260 177.024 175.800 -0.059 0.000 1.110 160 F CA -0.413 57.532 58.000 -0.091 0.000 1.161 160 F CB 0.193 39.126 39.000 -0.111 0.000 1.115 160 F HN 0.495 nan 8.300 nan 0.000 0.507 161 Y N 1.699 122.090 120.300 0.151 0.000 2.462 161 Y HA 0.384 4.934 4.550 -0.000 0.000 0.261 161 Y C 0.127 176.018 175.900 -0.016 0.000 1.146 161 Y CA -0.595 57.508 58.100 0.005 0.000 1.283 161 Y CB -0.021 38.349 38.460 -0.149 0.000 1.090 161 Y HN 0.453 nan 8.280 nan 0.000 0.526 162 R N -0.615 119.618 120.500 -0.444 0.000 2.629 162 R HA 0.194 4.534 4.340 -0.000 0.000 0.266 162 R C -1.656 174.445 176.300 -0.332 0.000 1.051 162 R CA -0.759 55.164 56.100 -0.295 0.000 0.895 162 R CB 0.755 30.860 30.300 -0.326 0.000 1.246 162 R HN 0.014 nan 8.270 nan 0.000 0.459 163 D N 4.259 124.524 120.400 -0.225 0.000 2.451 163 D HA 0.009 4.649 4.640 -0.000 0.000 0.254 163 D C -1.117 174.973 176.300 -0.350 0.000 1.204 163 D CA -1.272 52.543 54.000 -0.308 0.000 0.896 163 D CB 1.232 41.926 40.800 -0.177 0.000 1.136 163 D HN 0.385 nan 8.370 nan 0.000 0.499 164 P HA -0.155 nan 4.420 nan 0.000 0.222 164 P C 1.308 178.482 177.300 -0.209 0.000 1.142 164 P CA 0.566 63.444 63.100 -0.371 0.000 0.788 164 P CB 0.512 31.932 31.700 -0.467 0.000 0.767 165 V N 0.679 120.475 119.914 -0.198 0.000 2.423 165 V HA -0.099 4.021 4.120 -0.000 0.000 0.233 165 V C 2.860 178.901 176.094 -0.089 0.000 1.067 165 V CA 2.427 64.654 62.300 -0.123 0.000 1.073 165 V CB -1.915 29.840 31.823 -0.115 0.000 0.715 165 V HN 0.170 nan 8.190 nan 0.000 0.485 166 T N -2.474 112.029 114.554 -0.086 0.000 3.007 166 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 166 T C 1.196 175.870 174.700 -0.044 0.000 1.107 166 T CA 1.274 63.339 62.100 -0.058 0.000 1.118 166 T CB -0.380 68.457 68.868 -0.051 0.000 0.889 166 T HN 0.515 nan 8.240 nan 0.000 0.506 167 K N 0.082 120.448 120.400 -0.057 0.000 3.529 167 K HA -0.228 4.092 4.320 -0.000 0.000 0.313 167 K C 0.386 177.025 176.600 0.064 0.000 1.316 167 K CA 0.972 57.253 56.287 -0.009 0.000 0.988 167 K CB -1.481 31.031 32.500 0.019 0.000 1.252 167 K HN 0.767 nan 8.250 nan 0.000 0.438 168 Q N 1.794 121.602 119.800 0.013 0.000 2.244 168 Q HA -0.015 4.325 4.340 -0.000 0.000 0.278 168 Q C -0.506 175.581 176.000 0.144 0.000 1.093 168 Q CA 0.299 56.118 55.803 0.027 0.000 0.916 168 Q CB 0.355 29.093 28.738 -0.001 0.000 1.159 168 Q HN 0.223 nan 8.270 nan 0.000 0.384 169 H N 3.459 122.556 119.070 0.045 0.000 2.897 169 H HA 0.005 4.561 4.556 -0.000 0.000 0.347 169 H C 0.715 176.102 175.328 0.098 0.000 1.068 169 H CA -0.608 55.498 56.048 0.097 0.000 1.426 169 H CB 0.655 30.497 29.762 0.133 0.000 1.410 169 H HN 0.584 nan 8.280 nan 0.000 0.597 170 I N 1.629 122.338 120.570 0.231 0.000 3.244 170 I HA 0.309 4.479 4.170 -0.000 0.000 0.314 170 I C -1.814 174.452 176.117 0.248 0.000 1.043 170 I CA -2.424 58.984 61.300 0.181 0.000 1.099 170 I CB -0.460 37.620 38.000 0.133 0.000 1.449 170 I HN 0.469 nan 8.210 nan 0.000 0.625 171 P HA -0.146 nan 4.420 nan 0.000 0.277 171 P C -1.226 176.267 177.300 0.321 0.000 1.388 171 P CA 0.668 63.891 63.100 0.205 0.000 1.019 171 P CB 0.052 31.824 31.700 0.120 0.000 1.111 172 Y N -0.698 119.567 120.300 -0.058 0.000 2.389 172 Y HA 0.240 4.790 4.550 -0.000 0.000 0.333 172 Y C 0.514 176.207 175.900 -0.344 0.000 1.168 172 Y CA -1.104 56.726 58.100 -0.451 0.000 1.383 172 Y CB 0.095 38.042 38.460 -0.854 0.000 1.146 172 Y HN 0.404 nan 8.280 nan 0.000 0.503 173 R N 2.049 122.440 120.500 -0.180 0.000 2.221 173 R HA 0.645 4.985 4.340 -0.000 0.000 0.157 173 R C -0.622 175.463 176.300 -0.358 0.000 0.876 173 R CA -0.119 55.826 56.100 -0.258 0.000 1.500 173 R CB 0.457 30.701 30.300 -0.093 0.000 1.353 173 R HN 0.482 nan 8.270 nan 0.000 0.598 174 E N -0.508 119.582 120.200 -0.184 0.000 2.269 174 E HA 0.011 4.361 4.350 -0.000 0.000 0.219 174 E C -1.022 175.528 176.600 -0.085 0.000 1.139 174 E CA -0.052 56.269 56.400 -0.132 0.000 0.519 174 E CB -0.132 29.430 29.700 -0.231 0.000 0.932 174 E HN 0.712 nan 8.360 nan 0.000 0.439 175 K N 1.530 121.901 120.400 -0.049 0.000 2.434 175 K HA 0.139 4.458 4.320 -0.000 0.000 0.170 175 K C -0.736 175.849 176.600 -0.025 0.000 1.738 175 K CA -0.280 55.983 56.287 -0.040 0.000 1.027 175 K CB 0.383 32.851 32.500 -0.053 0.000 1.595 175 K HN 0.002 nan 8.250 nan 0.000 0.546 176 K N 1.282 121.674 120.400 -0.014 0.000 2.095 176 K HA 0.367 4.687 4.320 -0.000 0.000 0.252 176 K C 0.776 177.366 176.600 -0.016 0.000 0.977 176 K CA -0.434 55.846 56.287 -0.011 0.000 0.900 176 K CB 0.622 33.122 32.500 -0.000 0.000 1.060 176 K HN 0.058 nan 8.250 nan 0.000 0.449 177 N N 0.581 119.267 118.700 -0.024 0.000 1.135 177 N HA -0.335 4.405 4.740 -0.000 0.000 0.134 177 N C -0.196 175.281 175.510 -0.055 0.000 0.229 177 N CA 2.265 55.292 53.050 -0.038 0.000 1.053 177 N CB -0.743 37.723 38.487 -0.035 0.000 1.319 177 N HN 0.570 nan 8.380 nan 0.000 0.931 178 L N -1.199 119.992 121.223 -0.053 0.000 1.649 178 L HA -0.093 4.247 4.340 -0.000 0.000 0.673 178 L C -0.775 176.025 176.870 -0.117 0.000 1.065 178 L CA 0.894 55.692 54.840 -0.071 0.000 1.392 178 L CB -1.570 40.436 42.059 -0.089 0.000 2.220 178 L HN 0.575 nan 8.230 nan 0.000 1.023 179 S N 1.968 117.630 115.700 -0.063 0.000 2.512 179 S HA 0.842 5.312 4.470 -0.000 0.000 0.161 179 S C 0.271 174.881 174.600 0.016 0.000 1.383 179 S CA -0.036 58.130 58.200 -0.056 0.000 1.248 179 S CB 0.684 63.849 63.200 -0.059 0.000 1.488 179 S HN 1.416 nan 8.310 nan 0.000 0.382 180 G N 0.925 109.784 108.800 0.099 0.000 3.135 180 G HA2 0.683 4.643 3.960 -0.000 0.000 0.159 180 G HA3 0.683 4.643 3.960 -0.000 0.000 0.159 180 G C -0.902 174.075 174.900 0.127 0.000 1.244 180 G CA -0.777 44.376 45.100 0.089 0.000 0.965 180 G HN 0.408 nan 8.290 nan 0.000 0.599 181 T N 1.191 115.768 114.554 0.037 0.000 2.977 181 T HA 0.557 4.907 4.350 -0.000 0.000 0.346 181 T C 1.156 175.734 174.700 -0.203 0.000 1.140 181 T CA 0.282 62.355 62.100 -0.046 0.000 1.040 181 T CB 0.998 69.866 68.868 0.000 0.000 1.046 181 T HN 0.840 nan 8.240 nan 0.000 0.494 182 A N 3.860 126.435 122.820 -0.408 0.000 2.371 182 A HA -0.293 4.027 4.320 -0.000 0.000 0.222 182 A C 2.238 179.596 177.584 -0.377 0.000 1.456 182 A CA 2.418 54.132 52.037 -0.537 0.000 0.945 182 A CB -0.984 17.595 19.000 -0.702 0.000 0.769 182 A HN 0.847 nan 8.150 nan 0.000 0.531 183 R N -2.118 118.149 120.500 -0.388 0.000 2.513 183 R HA -0.322 4.018 4.340 -0.000 0.000 0.239 183 R C 1.490 177.623 176.300 -0.278 0.000 0.958 183 R CA 2.858 58.729 56.100 -0.381 0.000 0.905 183 R CB -0.521 29.263 30.300 -0.860 0.000 0.846 183 R HN 0.818 nan 8.270 nan 0.000 0.472 184 Y N -1.128 119.189 120.300 0.028 0.000 2.426 184 Y HA 0.243 4.793 4.550 -0.000 0.000 0.249 184 Y C 0.828 176.788 175.900 0.101 0.000 1.103 184 Y CA -0.365 57.778 58.100 0.071 0.000 1.256 184 Y CB -0.114 38.354 38.460 0.013 0.000 1.208 184 Y HN 0.011 nan 8.280 nan 0.000 0.519 185 M N 0.796 120.436 119.600 0.066 0.000 2.228 185 M HA 0.205 4.685 4.480 -0.000 0.000 0.303 185 M C 0.810 177.183 176.300 0.122 0.000 1.099 185 M CA 0.068 55.392 55.300 0.039 0.000 1.171 185 M CB 0.291 32.795 32.600 -0.159 0.000 1.412 185 M HN 0.204 nan 8.290 nan 0.000 0.447 186 S N 1.162 116.943 115.700 0.135 0.000 2.608 186 S HA 0.293 4.763 4.470 -0.000 0.000 0.261 186 S C 0.935 175.625 174.600 0.150 0.000 1.314 186 S CA -0.749 57.556 58.200 0.174 0.000 0.992 186 S CB 0.611 63.870 63.200 0.099 0.000 0.935 186 S HN 0.754 nan 8.310 nan 0.000 0.564 187 I N 1.079 121.731 120.570 0.137 0.000 2.353 187 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 187 I C 2.230 178.416 176.117 0.116 0.000 1.119 187 I CA 0.753 62.118 61.300 0.108 0.000 1.417 187 I CB -0.731 37.286 38.000 0.029 0.000 1.078 187 I HN 0.628 nan 8.210 nan 0.000 0.421 188 N N 1.003 119.760 118.700 0.094 0.000 2.018 188 N HA -0.180 4.560 4.740 -0.000 0.000 0.196 188 N C 1.839 177.414 175.510 0.109 0.000 1.043 188 N CA 2.247 55.361 53.050 0.106 0.000 0.856 188 N CB -0.914 37.643 38.487 0.117 0.000 1.042 188 N HN 0.294 nan 8.380 nan 0.000 0.423 189 T N 1.425 116.029 114.554 0.083 0.000 2.620 189 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 189 T C 1.692 176.410 174.700 0.030 0.000 1.044 189 T CA 1.403 63.526 62.100 0.038 0.000 1.161 189 T CB -0.560 68.294 68.868 -0.024 0.000 0.862 189 T HN 0.354 nan 8.240 nan 0.000 0.438 190 H N 0.737 119.818 119.070 0.019 0.000 2.387 190 H HA 0.050 4.606 4.556 -0.000 0.000 0.299 190 H C 2.172 177.507 175.328 0.012 0.000 1.099 190 H CA 1.093 57.144 56.048 0.005 0.000 1.315 190 H CB -0.389 29.339 29.762 -0.056 0.000 1.380 190 H HN 0.323 nan 8.280 nan 0.000 0.513 191 L N -0.752 120.559 121.223 0.147 0.000 2.552 191 L HA 0.024 4.364 4.340 -0.000 0.000 0.227 191 L C 1.850 178.755 176.870 0.059 0.000 1.146 191 L CA 0.689 55.578 54.840 0.082 0.000 0.858 191 L CB 0.130 42.228 42.059 0.066 0.000 0.969 191 L HN 0.455 nan 8.230 nan 0.000 0.451 192 G N -0.695 108.144 108.800 0.064 0.000 2.254 192 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.225 192 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.225 192 G C 0.370 175.304 174.900 0.056 0.000 1.003 192 G CA -0.365 44.760 45.100 0.041 0.000 0.622 192 G HN 0.217 nan 8.290 nan 0.000 0.507 193 R N 1.592 122.148 120.500 0.093 0.000 2.817 193 R HA 0.432 4.772 4.340 -0.000 0.000 0.264 193 R C 0.875 177.301 176.300 0.211 0.000 1.009 193 R CA 0.447 56.652 56.100 0.175 0.000 1.133 193 R CB 0.175 30.638 30.300 0.271 0.000 1.013 193 R HN 0.660 nan 8.270 nan 0.000 0.453 194 E N 0.985 121.367 120.200 0.303 0.000 2.391 194 E HA -0.015 4.335 4.350 -0.000 0.000 0.255 194 E C -0.693 176.167 176.600 0.434 0.000 1.187 194 E CA -0.206 56.400 56.400 0.343 0.000 0.941 194 E CB 0.626 30.583 29.700 0.428 0.000 1.010 194 E HN 0.368 nan 8.360 nan 0.000 0.458 195 Q N 1.226 121.186 119.800 0.267 0.000 2.307 195 Q HA 0.310 4.650 4.340 -0.000 0.000 0.262 195 Q C -0.998 174.945 176.000 -0.094 0.000 0.961 195 Q CA -0.463 55.400 55.803 0.101 0.000 0.882 195 Q CB 2.066 30.837 28.738 0.056 0.000 1.264 195 Q HN 0.352 nan 8.270 nan 0.000 0.446 196 S N 1.334 116.820 115.700 -0.356 0.000 2.759 196 S HA 0.346 4.816 4.470 -0.000 0.000 0.310 196 S C 0.773 175.039 174.600 -0.557 0.000 1.123 196 S CA -0.574 57.217 58.200 -0.683 0.000 0.959 196 S CB 1.085 63.557 63.200 -1.214 0.000 1.172 196 S HN 0.735 nan 8.310 nan 0.000 0.539 197 R N 0.501 120.510 120.500 -0.818 0.000 2.276 197 R HA -0.145 4.194 4.340 -0.000 0.000 0.243 197 R C 2.280 178.437 176.300 -0.240 0.000 1.161 197 R CA 1.854 57.474 56.100 -0.799 0.000 1.007 197 R CB -0.395 29.310 30.300 -0.991 0.000 0.867 197 R HN 0.623 nan 8.270 nan 0.000 0.472 198 R N 0.342 120.681 120.500 -0.268 0.000 2.075 198 R HA -0.044 4.296 4.340 -0.000 0.000 0.226 198 R C 1.185 177.448 176.300 -0.061 0.000 1.114 198 R CA 1.401 57.415 56.100 -0.143 0.000 0.972 198 R CB -0.419 29.767 30.300 -0.190 0.000 0.869 198 R HN 0.113 nan 8.270 nan 0.000 0.437 199 D N 1.310 121.666 120.400 -0.074 0.000 2.182 199 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 199 D C 1.014 177.352 176.300 0.063 0.000 0.986 199 D CA 1.524 55.525 54.000 0.002 0.000 0.847 199 D CB -0.170 40.633 40.800 0.006 0.000 0.942 199 D HN 0.319 nan 8.370 nan 0.000 0.467 200 D N 0.397 120.858 120.400 0.102 0.000 2.097 200 D HA -0.053 4.587 4.640 -0.000 0.000 0.197 200 D C 2.348 178.742 176.300 0.155 0.000 0.984 200 D CA 0.413 54.528 54.000 0.192 0.000 0.826 200 D CB -0.298 40.726 40.800 0.373 0.000 0.973 200 D HN 0.205 nan 8.370 nan 0.000 0.460 201 L N 0.487 121.800 121.223 0.151 0.000 2.141 201 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 201 L C 2.389 179.366 176.870 0.178 0.000 1.094 201 L CA 0.964 55.906 54.840 0.170 0.000 0.763 201 L CB -0.373 41.736 42.059 0.084 0.000 0.908 201 L HN 0.082 nan 8.230 nan 0.000 0.437 202 E N 0.783 121.028 120.200 0.075 0.000 2.028 202 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 202 E C 2.268 178.814 176.600 -0.090 0.000 0.988 202 E CA 1.229 57.627 56.400 -0.003 0.000 0.799 202 E CB -0.018 29.662 29.700 -0.033 0.000 0.755 202 E HN 0.418 nan 8.360 nan 0.000 0.447 203 A N 0.836 123.673 122.820 0.028 0.000 2.024 203 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 203 A C 2.079 179.615 177.584 -0.081 0.000 1.164 203 A CA 0.971 53.078 52.037 0.116 0.000 0.643 203 A CB -0.521 18.581 19.000 0.170 0.000 0.806 203 A HN 0.349 nan 8.150 nan 0.000 0.451 204 L N -0.355 120.764 121.223 -0.173 0.000 2.131 204 L HA -0.026 4.314 4.340 -0.000 0.000 0.210 204 L C 2.379 178.588 176.870 -1.101 0.000 1.092 204 L CA 1.858 56.360 54.840 -0.564 0.000 0.759 204 L CB -0.616 41.266 42.059 -0.296 0.000 0.903 204 L HN 0.343 nan 8.230 nan 0.000 0.435 205 G N -2.865 105.688 108.800 -0.412 0.000 2.494 205 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 205 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 205 G C 1.375 176.225 174.900 -0.084 0.000 1.140 205 G CA 0.164 45.171 45.100 -0.155 0.000 0.801 205 G HN 0.424 nan 8.290 nan 0.000 0.536 206 H N 0.194 119.260 119.070 -0.006 0.000 2.423 206 H HA 0.022 4.578 4.556 -0.000 0.000 0.297 206 H C 2.694 177.965 175.328 -0.094 0.000 1.075 206 H CA 0.942 57.069 56.048 0.130 0.000 1.342 206 H CB -0.137 29.831 29.762 0.344 0.000 1.395 206 H HN 0.204 nan 8.280 nan 0.000 0.530 207 V N 0.576 120.290 119.914 -0.332 0.000 2.488 207 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 207 V C 2.080 177.683 176.094 -0.818 0.000 1.046 207 V CA 1.130 62.965 62.300 -0.774 0.000 1.053 207 V CB -0.617 30.587 31.823 -1.030 0.000 0.679 207 V HN 0.167 nan 8.190 nan 0.000 0.458 208 F N -0.928 118.764 119.950 -0.429 0.000 2.234 208 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 208 F C 2.280 177.901 175.800 -0.298 0.000 1.087 208 F CA 0.900 58.727 58.000 -0.287 0.000 1.340 208 F CB -0.794 38.102 39.000 -0.173 0.000 1.031 208 F HN 0.139 nan 8.300 nan 0.000 0.500 209 M N -1.702 117.856 119.600 -0.070 0.000 2.419 209 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 209 M C 2.027 178.241 176.300 -0.143 0.000 1.082 209 M CA 0.851 56.060 55.300 -0.151 0.000 1.119 209 M CB -1.522 31.075 32.600 -0.005 0.000 1.398 209 M HN 0.253 nan 8.290 nan 0.000 0.453 210 Y N 0.956 121.095 120.300 -0.268 0.000 2.163 210 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 210 Y C 1.926 177.719 175.900 -0.178 0.000 1.136 210 Y CA 1.544 59.497 58.100 -0.245 0.000 1.147 210 Y CB -0.408 37.871 38.460 -0.300 0.000 0.987 210 Y HN -0.001 nan 8.280 nan 0.000 0.509 211 F N 0.161 120.000 119.950 -0.186 0.000 2.069 211 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 211 F C 2.347 177.933 175.800 -0.356 0.000 1.113 211 F CA 1.429 59.248 58.000 -0.302 0.000 1.214 211 F CB -1.390 37.639 39.000 0.047 0.000 0.978 211 F HN 0.081 nan 8.300 nan 0.000 0.474 212 L N -0.647 120.457 121.223 -0.198 0.000 2.005 212 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 212 L C 2.576 179.235 176.870 -0.352 0.000 1.072 212 L CA 1.463 56.015 54.840 -0.480 0.000 0.744 212 L CB -0.563 40.796 42.059 -1.166 0.000 0.895 212 L HN 0.000 nan 8.230 nan 0.000 0.433 213 R N -0.622 119.696 120.500 -0.304 0.000 2.148 213 R HA 0.005 4.345 4.340 -0.000 0.000 0.223 213 R C 1.585 177.803 176.300 -0.137 0.000 1.088 213 R CA 0.878 56.926 56.100 -0.088 0.000 0.985 213 R CB -0.131 30.135 30.300 -0.056 0.000 0.880 213 R HN 0.542 nan 8.270 nan 0.000 0.451 214 G N -0.100 108.528 108.800 -0.286 0.000 2.234 214 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.235 214 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.235 214 G C 0.099 174.757 174.900 -0.403 0.000 0.997 214 G CA 0.235 45.114 45.100 -0.369 0.000 0.623 214 G HN 0.556 nan 8.290 nan 0.000 0.514 215 S N -1.226 114.323 115.700 -0.252 0.000 2.615 215 S HA 0.759 5.229 4.470 -0.000 0.000 0.268 215 S C -0.882 173.639 174.600 -0.132 0.000 1.146 215 S CA -0.869 57.272 58.200 -0.098 0.000 0.818 215 S CB 1.907 65.055 63.200 -0.087 0.000 1.111 215 S HN 0.821 nan 8.310 nan 0.000 0.465 216 L N 0.639 121.714 121.223 -0.247 0.000 2.332 216 L HA 0.525 4.865 4.340 -0.000 0.000 0.269 216 L C -1.864 174.596 176.870 -0.683 0.000 1.016 216 L CA -2.651 51.784 54.840 -0.675 0.000 0.809 216 L CB 1.903 43.205 42.059 -1.262 0.000 1.280 216 L HN 0.506 nan 8.230 nan 0.000 0.447 217 P HA -0.071 nan 4.420 nan 0.000 0.233 217 P C 0.473 177.706 177.300 -0.112 0.000 1.167 217 P CA 0.804 63.729 63.100 -0.291 0.000 0.770 217 P CB 0.059 31.705 31.700 -0.090 0.000 0.837 218 W N -1.475 119.799 121.300 -0.044 0.000 3.278 218 W HA 0.323 4.983 4.660 -0.000 0.000 0.308 218 W C 0.244 176.713 176.519 -0.084 0.000 1.253 218 W CA -0.441 56.860 57.345 -0.074 0.000 1.759 218 W CB -1.320 28.072 29.460 -0.113 0.000 1.093 218 W HN -0.184 nan 8.180 nan 0.000 0.648 219 Q N 1.692 121.452 119.800 -0.066 0.000 2.432 219 Q HA 0.325 4.665 4.340 -0.000 0.000 0.264 219 Q C 0.860 176.856 176.000 -0.006 0.000 1.035 219 Q CA 1.087 56.866 55.803 -0.040 0.000 0.908 219 Q CB 0.417 29.101 28.738 -0.091 0.000 1.280 219 Q HN 0.339 nan 8.270 nan 0.000 0.455 220 G N 1.612 110.408 108.800 -0.007 0.000 3.347 220 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.597 220 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.597 220 G C -0.865 174.043 174.900 0.013 0.000 0.831 220 G CA -0.621 44.478 45.100 -0.001 0.000 0.778 220 G HN 0.436 nan 8.290 nan 0.000 0.459 221 L N 2.500 123.730 121.223 0.012 0.000 2.580 221 L HA 0.396 4.736 4.340 -0.000 0.000 0.266 221 L C 0.140 177.020 176.870 0.017 0.000 0.955 221 L CA -1.378 53.473 54.840 0.018 0.000 0.886 221 L CB 1.992 44.064 42.059 0.021 0.000 1.263 221 L HN 0.753 nan 8.230 nan 0.000 0.406 222 K N 1.825 122.234 120.400 0.015 0.000 2.488 222 K HA 0.835 5.155 4.320 -0.000 0.000 0.255 222 K C 0.989 177.599 176.600 0.016 0.000 1.036 222 K CA 0.031 56.326 56.287 0.015 0.000 0.990 222 K CB 0.326 32.833 32.500 0.012 0.000 1.304 222 K HN 0.604 nan 8.250 nan 0.000 0.505 223 A N -2.286 120.543 122.820 0.014 0.000 4.159 223 A HA -0.187 4.133 4.320 -0.000 0.000 0.263 223 A C 0.905 178.499 177.584 0.017 0.000 0.889 223 A CA 1.637 53.682 52.037 0.014 0.000 1.227 223 A CB -2.417 16.590 19.000 0.012 0.000 1.051 223 A HN 1.200 nan 8.150 nan 0.000 0.820 224 A N -2.739 120.095 122.820 0.022 0.000 3.158 224 A HA 0.880 5.199 4.320 -0.000 0.000 0.217 224 A C 0.972 178.574 177.584 0.030 0.000 1.469 224 A CA 1.021 53.075 52.037 0.029 0.000 0.885 224 A CB 0.349 19.373 19.000 0.040 0.000 1.662 224 A HN 0.846 nan 8.150 nan 0.000 0.512 225 T N -1.633 112.945 114.554 0.040 0.000 3.212 225 T HA 0.220 4.570 4.350 -0.000 0.000 0.157 225 T C 1.099 175.835 174.700 0.060 0.000 0.908 225 T CA 0.430 62.553 62.100 0.038 0.000 0.954 225 T CB -0.010 68.874 68.868 0.027 0.000 1.709 225 T HN 0.567 nan 8.240 nan 0.000 0.335 226 N N -0.143 118.597 118.700 0.067 0.000 2.357 226 N HA 0.104 4.844 4.740 -0.000 0.000 0.260 226 N C 1.016 176.585 175.510 0.098 0.000 1.035 226 N CA 0.257 53.372 53.050 0.109 0.000 0.839 226 N CB 0.372 38.900 38.487 0.067 0.000 1.723 226 N HN 0.116 nan 8.380 nan 0.000 0.617 227 K N 1.129 121.526 120.400 -0.005 0.000 2.525 227 K HA 0.100 4.420 4.320 -0.000 0.000 0.192 227 K C 0.747 177.337 176.600 -0.016 0.000 1.029 227 K CA 0.750 56.978 56.287 -0.098 0.000 1.029 227 K CB 0.284 32.729 32.500 -0.091 0.000 0.814 227 K HN 0.307 nan 8.250 nan 0.000 0.503 228 Q N -1.028 118.815 119.800 0.072 0.000 2.369 228 Q HA 0.057 4.397 4.340 -0.000 0.000 0.254 228 Q C 1.445 177.532 176.000 0.146 0.000 0.858 228 Q CA -0.069 55.786 55.803 0.086 0.000 0.961 228 Q CB 0.349 29.116 28.738 0.049 0.000 1.119 228 Q HN 0.085 nan 8.270 nan 0.000 0.538 229 K N 0.634 121.155 120.400 0.201 0.000 2.152 229 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 229 K C 1.037 177.740 176.600 0.172 0.000 1.048 229 K CA 1.249 57.632 56.287 0.159 0.000 0.933 229 K CB 0.035 32.616 32.500 0.134 0.000 0.721 229 K HN 0.143 nan 8.250 nan 0.000 0.447 230 Y N 0.832 121.160 120.300 0.046 0.000 2.651 230 Y HA -0.135 4.415 4.550 -0.000 0.000 0.296 230 Y C 2.120 178.103 175.900 0.138 0.000 1.150 230 Y CA 1.084 59.257 58.100 0.122 0.000 1.348 230 Y CB -0.302 38.196 38.460 0.062 0.000 0.983 230 Y HN 0.307 nan 8.280 nan 0.000 0.555 231 E N 0.358 120.662 120.200 0.173 0.000 2.035 231 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 231 E C 2.151 178.717 176.600 -0.057 0.000 0.966 231 E CA 0.775 57.202 56.400 0.046 0.000 0.823 231 E CB -0.069 29.658 29.700 0.044 0.000 0.791 231 E HN 0.199 nan 8.360 nan 0.000 0.459 232 R N 0.396 120.883 120.500 -0.021 0.000 2.119 232 R HA -0.166 4.174 4.340 -0.000 0.000 0.246 232 R C 2.507 178.753 176.300 -0.090 0.000 1.146 232 R CA 1.842 57.919 56.100 -0.039 0.000 0.962 232 R CB -0.671 29.628 30.300 -0.002 0.000 0.863 232 R HN 0.319 nan 8.270 nan 0.000 0.442 233 I N -0.050 120.454 120.570 -0.111 0.000 2.179 233 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 233 I C 2.616 178.411 176.117 -0.536 0.000 1.088 233 I CA 1.532 62.720 61.300 -0.186 0.000 1.357 233 I CB -0.771 37.158 38.000 -0.118 0.000 1.051 233 I HN 0.348 nan 8.210 nan 0.000 0.409 234 G N 0.537 108.805 108.800 -0.886 0.000 2.459 234 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 234 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 234 G C 1.471 176.007 174.900 -0.607 0.000 1.183 234 G CA 0.567 44.832 45.100 -1.392 0.000 0.776 234 G HN 0.280 nan 8.290 nan 0.000 0.552 235 E N 0.911 120.903 120.200 -0.347 0.000 2.021 235 E HA -0.198 4.152 4.350 -0.000 0.000 0.200 235 E C 2.290 178.797 176.600 -0.154 0.000 1.015 235 E CA 1.576 57.864 56.400 -0.186 0.000 0.824 235 E CB -0.557 29.080 29.700 -0.105 0.000 0.762 235 E HN 0.415 nan 8.360 nan 0.000 0.454 236 K N 1.624 121.955 120.400 -0.116 0.000 2.059 236 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 236 K C 1.952 178.538 176.600 -0.023 0.000 1.050 236 K CA 1.895 58.179 56.287 -0.004 0.000 0.927 236 K CB -0.204 32.361 32.500 0.109 0.000 0.714 236 K HN 0.009 nan 8.250 nan 0.000 0.447 237 K N 0.044 120.257 120.400 -0.312 0.000 2.074 237 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 237 K C 2.370 178.844 176.600 -0.210 0.000 1.048 237 K CA 2.186 58.129 56.287 -0.573 0.000 0.926 237 K CB -0.157 31.704 32.500 -1.066 0.000 0.713 237 K HN 0.404 nan 8.250 nan 0.000 0.444 238 Q N 0.078 119.767 119.800 -0.185 0.000 2.079 238 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 238 Q C 1.853 177.846 176.000 -0.012 0.000 0.974 238 Q CA 1.631 57.384 55.803 -0.083 0.000 0.840 238 Q CB -0.022 28.660 28.738 -0.095 0.000 0.898 238 Q HN 0.284 nan 8.270 nan 0.000 0.430 239 S N -0.259 115.440 115.700 -0.003 0.000 2.701 239 S HA 0.064 4.534 4.470 -0.000 0.000 0.220 239 S C 0.329 174.978 174.600 0.082 0.000 0.954 239 S CA -0.213 58.009 58.200 0.036 0.000 0.936 239 S CB 0.143 63.359 63.200 0.027 0.000 0.777 239 S HN -0.004 nan 8.310 nan 0.000 0.518 240 T N 5.601 120.225 114.554 0.117 0.000 2.842 240 T HA 0.414 4.764 4.350 -0.000 0.000 0.308 240 T C -2.693 172.123 174.700 0.193 0.000 1.041 240 T CA -1.423 60.789 62.100 0.187 0.000 0.964 240 T CB 1.502 70.561 68.868 0.319 0.000 0.972 240 T HN 0.223 nan 8.240 nan 0.000 0.460 241 P HA 0.203 nan 4.420 nan 0.000 0.271 241 P C 0.901 178.352 177.300 0.252 0.000 1.216 241 P CA -0.422 62.794 63.100 0.193 0.000 0.776 241 P CB 1.153 32.954 31.700 0.169 0.000 0.881 242 L N 1.130 122.523 121.223 0.283 0.000 2.265 242 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 242 L C 2.600 179.772 176.870 0.504 0.000 1.117 242 L CA 1.109 56.149 54.840 0.335 0.000 0.782 242 L CB -0.556 41.597 42.059 0.157 0.000 0.914 242 L HN 0.401 nan 8.230 nan 0.000 0.441 243 R N 0.305 121.095 120.500 0.483 0.000 2.061 243 R HA -0.163 4.177 4.340 -0.000 0.000 0.230 243 R C 2.048 178.494 176.300 0.244 0.000 1.140 243 R CA 1.265 57.561 56.100 0.327 0.000 0.940 243 R CB -0.577 29.824 30.300 0.169 0.000 0.839 243 R HN 0.411 nan 8.270 nan 0.000 0.429 244 E N 0.559 120.882 120.200 0.205 0.000 2.070 244 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 244 E C 2.024 178.734 176.600 0.183 0.000 1.004 244 E CA 1.377 57.873 56.400 0.160 0.000 0.805 244 E CB -0.091 29.695 29.700 0.142 0.000 0.744 244 E HN 0.081 nan 8.360 nan 0.000 0.451 245 L N 0.415 121.776 121.223 0.231 0.000 1.994 245 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 245 L C 2.193 179.226 176.870 0.272 0.000 1.071 245 L CA 1.732 56.711 54.840 0.231 0.000 0.745 245 L CB -0.354 41.875 42.059 0.284 0.000 0.892 245 L HN 0.247 nan 8.230 nan 0.000 0.431 246 C N 0.730 120.236 119.300 0.343 0.000 2.626 246 C HA 0.478 4.938 4.460 -0.000 0.000 0.266 246 C C 1.436 176.665 174.990 0.397 0.000 1.317 246 C CA -0.709 58.558 59.018 0.416 0.000 1.716 246 C CB -2.242 25.798 27.740 0.500 0.000 1.819 246 C HN 0.553 nan 8.230 nan 0.000 0.578 247 A N 0.752 123.731 122.820 0.264 0.000 2.584 247 A HA 0.388 4.708 4.320 -0.000 0.000 0.239 247 A C 1.396 178.966 177.584 -0.023 0.000 1.043 247 A CA 1.178 53.287 52.037 0.121 0.000 0.756 247 A CB -0.578 18.468 19.000 0.076 0.000 0.963 247 A HN 1.643 nan 8.150 nan 0.000 0.511 248 G N 0.397 109.130 108.800 -0.112 0.000 2.225 248 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.264 248 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.264 248 G C -0.328 174.182 174.900 -0.651 0.000 1.060 248 G CA 0.576 45.461 45.100 -0.358 0.000 0.833 248 G HN 1.016 nan 8.290 nan 0.000 0.498 249 F N -1.427 118.585 119.950 0.102 0.000 2.668 249 F HA 0.558 5.085 4.527 -0.000 0.000 0.309 249 F C -2.142 173.812 175.800 0.257 0.000 1.117 249 F CA -2.417 55.670 58.000 0.144 0.000 0.951 249 F CB 1.052 40.096 39.000 0.073 0.000 1.323 249 F HN -0.108 nan 8.300 nan 0.000 0.451 250 P HA -0.072 nan 4.420 nan 0.000 0.264 250 P C 0.757 178.282 177.300 0.375 0.000 1.156 250 P CA 0.531 63.885 63.100 0.423 0.000 0.756 250 P CB 0.666 32.626 31.700 0.435 0.000 0.764 251 E N 2.166 122.490 120.200 0.207 0.000 2.153 251 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 251 E C 1.288 178.007 176.600 0.199 0.000 0.988 251 E CA 1.347 57.864 56.400 0.194 0.000 0.811 251 E CB 0.172 29.932 29.700 0.100 0.000 0.746 251 E HN 0.475 nan 8.360 nan 0.000 0.466 252 E N -0.107 120.115 120.200 0.036 0.000 2.070 252 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 252 E C 1.783 178.356 176.600 -0.045 0.000 1.004 252 E CA 1.246 57.572 56.400 -0.125 0.000 0.805 252 E CB -0.442 29.035 29.700 -0.372 0.000 0.744 252 E HN 0.234 nan 8.360 nan 0.000 0.451 253 F N -0.386 119.679 119.950 0.191 0.000 2.065 253 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 253 F C 2.310 178.295 175.800 0.309 0.000 1.112 253 F CA 1.681 59.825 58.000 0.239 0.000 1.212 253 F CB -1.157 37.969 39.000 0.210 0.000 0.975 253 F HN 0.112 nan 8.300 nan 0.000 0.476 254 Y N 1.053 121.587 120.300 0.389 0.000 2.081 254 Y HA -0.295 4.255 4.550 -0.000 0.000 0.280 254 Y C 2.398 178.482 175.900 0.306 0.000 1.163 254 Y CA 2.040 60.334 58.100 0.323 0.000 1.135 254 Y CB -0.530 38.079 38.460 0.249 0.000 0.970 254 Y HN -0.044 nan 8.280 nan 0.000 0.498 255 K N -0.989 119.666 120.400 0.426 0.000 2.089 255 K HA -0.303 4.017 4.320 -0.000 0.000 0.210 255 K C 1.964 178.703 176.600 0.231 0.000 1.048 255 K CA 2.011 58.482 56.287 0.305 0.000 0.926 255 K CB -0.670 31.964 32.500 0.224 0.000 0.714 255 K HN 0.464 nan 8.250 nan 0.000 0.448 256 Y N 1.278 121.603 120.300 0.040 0.000 2.070 256 Y HA -0.256 4.293 4.550 -0.000 0.000 0.279 256 Y C 2.297 178.282 175.900 0.143 0.000 1.134 256 Y CA 1.590 59.701 58.100 0.018 0.000 1.113 256 Y CB -0.203 38.275 38.460 0.031 0.000 0.981 256 Y HN -0.070 nan 8.280 nan 0.000 0.487 257 M N -0.192 119.707 119.600 0.497 0.000 2.089 257 M HA -0.316 4.164 4.480 -0.000 0.000 0.257 257 M C 2.348 178.680 176.300 0.052 0.000 1.071 257 M CA 2.064 57.531 55.300 0.278 0.000 1.096 257 M CB -1.705 31.018 32.600 0.204 0.000 1.330 257 M HN 0.527 nan 8.290 nan 0.000 0.403 258 H N -0.840 118.149 119.070 -0.136 0.000 2.387 258 H HA -0.223 4.333 4.556 -0.000 0.000 0.299 258 H C 2.047 177.363 175.328 -0.020 0.000 1.099 258 H CA 2.113 58.060 56.048 -0.167 0.000 1.315 258 H CB -0.338 29.254 29.762 -0.285 0.000 1.380 258 H HN 0.429 nan 8.280 nan 0.000 0.513 259 Y N 0.856 121.178 120.300 0.037 0.000 2.060 259 Y HA -0.200 4.350 4.550 -0.000 0.000 0.276 259 Y C 2.836 178.657 175.900 -0.133 0.000 1.127 259 Y CA 2.337 60.434 58.100 -0.005 0.000 1.104 259 Y CB -0.913 37.572 38.460 0.041 0.000 0.983 259 Y HN 0.210 nan 8.280 nan 0.000 0.483 260 A N 1.161 124.029 122.820 0.081 0.000 1.869 260 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 260 A C 2.201 179.705 177.584 -0.134 0.000 1.203 260 A CA 2.159 54.165 52.037 -0.051 0.000 0.638 260 A CB -0.864 18.111 19.000 -0.041 0.000 0.831 260 A HN 0.526 nan 8.150 nan 0.000 0.450 261 R N -0.546 119.880 120.500 -0.123 0.000 2.377 261 R HA -0.080 4.260 4.340 -0.000 0.000 0.207 261 R C 0.837 177.027 176.300 -0.183 0.000 1.075 261 R CA 1.258 57.280 56.100 -0.131 0.000 1.035 261 R CB -0.643 29.587 30.300 -0.116 0.000 0.857 261 R HN 0.706 nan 8.270 nan 0.000 0.475 262 N N -0.820 117.730 118.700 -0.249 0.000 2.159 262 N HA 0.060 4.800 4.740 -0.000 0.000 0.217 262 N C -0.591 174.769 175.510 -0.250 0.000 1.223 262 N CA -0.076 52.822 53.050 -0.253 0.000 0.896 262 N CB 0.465 38.764 38.487 -0.314 0.000 1.064 262 N HN -0.116 nan 8.380 nan 0.000 0.518 263 L N 1.233 122.276 121.223 -0.299 0.000 2.452 263 L HA 0.433 4.773 4.340 -0.000 0.000 0.267 263 L C 0.790 177.558 176.870 -0.171 0.000 1.188 263 L CA -0.215 54.453 54.840 -0.286 0.000 0.821 263 L CB 0.484 42.351 42.059 -0.319 0.000 1.102 263 L HN 0.046 nan 8.230 nan 0.000 0.470 264 A N 1.679 124.418 122.820 -0.136 0.000 2.313 264 A HA 0.170 4.490 4.320 -0.000 0.000 0.261 264 A C 0.729 178.252 177.584 -0.101 0.000 1.090 264 A CA -0.247 51.746 52.037 -0.073 0.000 0.807 264 A CB -0.259 18.720 19.000 -0.035 0.000 1.055 264 A HN 0.721 nan 8.150 nan 0.000 0.492 265 F N -0.163 119.641 119.950 -0.243 0.000 2.529 265 F HA -0.116 4.410 4.527 -0.000 0.000 0.297 265 F C 0.391 176.052 175.800 -0.231 0.000 1.114 265 F CA 2.196 59.971 58.000 -0.374 0.000 1.467 265 F CB 0.077 38.588 39.000 -0.815 0.000 1.096 265 F HN 0.663 nan 8.300 nan 0.000 0.586 266 D N -0.687 119.643 120.400 -0.118 0.000 2.520 266 D HA 0.248 4.888 4.640 -0.000 0.000 0.223 266 D C 0.534 176.850 176.300 0.026 0.000 1.186 266 D CA 0.195 54.195 54.000 0.000 0.000 0.821 266 D CB -0.029 40.904 40.800 0.221 0.000 1.072 266 D HN 0.113 nan 8.370 nan 0.000 0.518 267 A N 1.023 123.809 122.820 -0.057 0.000 2.566 267 A HA 0.242 4.561 4.320 -0.000 0.000 0.245 267 A C 0.525 178.100 177.584 -0.014 0.000 1.056 267 A CA 0.400 52.412 52.037 -0.041 0.000 0.757 267 A CB -0.119 18.818 19.000 -0.106 0.000 0.979 267 A HN 0.075 nan 8.150 nan 0.000 0.508 268 T N 6.567 121.163 114.554 0.071 0.000 2.863 268 T HA 0.386 4.736 4.350 -0.000 0.000 0.299 268 T C -2.267 172.537 174.700 0.174 0.000 0.973 268 T CA -0.518 61.673 62.100 0.153 0.000 0.994 268 T CB 0.043 69.026 68.868 0.191 0.000 0.961 268 T HN 0.524 nan 8.240 nan 0.000 0.552 269 P HA -0.034 nan 4.420 nan 0.000 0.263 269 P C 0.028 177.360 177.300 0.053 0.000 1.168 269 P CA -0.062 63.015 63.100 -0.037 0.000 0.759 269 P CB 0.410 31.768 31.700 -0.570 0.000 0.782 270 D N 2.618 123.086 120.400 0.114 0.000 2.713 270 D HA -0.002 4.638 4.640 -0.000 0.000 0.229 270 D C 0.585 176.923 176.300 0.062 0.000 1.136 270 D CA -0.185 53.899 54.000 0.140 0.000 1.010 270 D CB -0.378 40.492 40.800 0.118 0.000 1.084 270 D HN 0.247 nan 8.370 nan 0.000 0.495 271 Y N 0.719 121.048 120.300 0.047 0.000 2.173 271 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 271 Y C 1.895 177.792 175.900 -0.005 0.000 1.192 271 Y CA 1.367 59.481 58.100 0.024 0.000 1.176 271 Y CB -0.356 38.136 38.460 0.053 0.000 0.969 271 Y HN 0.297 nan 8.280 nan 0.000 0.519 272 D N -1.717 118.785 120.400 0.171 0.000 2.144 272 D HA -0.195 4.445 4.640 -0.000 0.000 0.200 272 D C 1.928 178.240 176.300 0.021 0.000 0.978 272 D CA 1.216 55.268 54.000 0.087 0.000 0.833 272 D CB -0.570 40.281 40.800 0.086 0.000 0.961 272 D HN 0.398 nan 8.370 nan 0.000 0.470 273 Y N 1.295 121.524 120.300 -0.118 0.000 2.128 273 Y HA -0.159 4.391 4.550 -0.000 0.000 0.284 273 Y C 1.797 177.516 175.900 -0.301 0.000 1.154 273 Y CA 1.366 59.341 58.100 -0.209 0.000 1.149 273 Y CB -0.493 37.800 38.460 -0.278 0.000 0.976 273 Y HN -0.036 nan 8.280 nan 0.000 0.505 274 L N -0.121 120.757 121.223 -0.574 0.000 2.056 274 L HA -0.228 4.112 4.340 -0.000 0.000 0.207 274 L C 2.603 179.152 176.870 -0.533 0.000 1.078 274 L CA 1.377 55.810 54.840 -0.678 0.000 0.749 274 L CB -0.676 41.155 42.059 -0.379 0.000 0.901 274 L HN 0.270 nan 8.230 nan 0.000 0.433 275 Q N -0.111 119.566 119.800 -0.205 0.000 2.119 275 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 275 Q C 2.263 178.163 176.000 -0.166 0.000 0.972 275 Q CA 1.612 57.384 55.803 -0.051 0.000 0.847 275 Q CB -0.419 28.351 28.738 0.052 0.000 0.903 275 Q HN 0.580 nan 8.270 nan 0.000 0.433 276 G N 0.871 109.533 108.800 -0.228 0.000 2.432 276 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 276 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 276 G C 1.554 176.265 174.900 -0.316 0.000 1.135 276 G CA 0.259 45.237 45.100 -0.203 0.000 0.767 276 G HN 0.230 nan 8.290 nan 0.000 0.550 277 L N -0.602 120.271 121.223 -0.583 0.000 2.079 277 L HA -0.059 4.280 4.340 -0.000 0.000 0.210 277 L C 2.595 179.112 176.870 -0.589 0.000 1.081 277 L CA 0.911 55.349 54.840 -0.671 0.000 0.752 277 L CB -0.367 41.107 42.059 -0.976 0.000 0.896 277 L HN 0.162 nan 8.230 nan 0.000 0.433 278 F N -0.800 118.971 119.950 -0.298 0.000 2.335 278 F HA -0.050 4.477 4.527 -0.000 0.000 0.296 278 F C 2.701 178.378 175.800 -0.205 0.000 1.091 278 F CA 0.591 58.406 58.000 -0.309 0.000 1.399 278 F CB -1.026 37.799 39.000 -0.291 0.000 1.067 278 F HN -0.069 nan 8.300 nan 0.000 0.520 279 S N -0.076 115.614 115.700 -0.018 0.000 2.382 279 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 279 S C 2.165 176.733 174.600 -0.053 0.000 1.027 279 S CA 0.964 59.145 58.200 -0.031 0.000 0.991 279 S CB -0.169 63.008 63.200 -0.039 0.000 0.823 279 S HN 0.137 nan 8.310 nan 0.000 0.469 280 K N 1.420 121.767 120.400 -0.088 0.000 2.026 280 K HA 0.035 4.355 4.320 -0.000 0.000 0.208 280 K C 2.089 178.651 176.600 -0.064 0.000 1.048 280 K CA 0.883 57.123 56.287 -0.077 0.000 0.929 280 K CB -0.949 31.491 32.500 -0.100 0.000 0.713 280 K HN 0.235 nan 8.250 nan 0.000 0.439 281 V N 1.805 121.666 119.914 -0.088 0.000 2.439 281 V HA -0.257 3.863 4.120 -0.000 0.000 0.253 281 V C 2.296 178.380 176.094 -0.017 0.000 1.074 281 V CA 1.591 63.855 62.300 -0.060 0.000 1.076 281 V CB -0.349 31.410 31.823 -0.107 0.000 0.664 281 V HN 0.245 nan 8.190 nan 0.000 0.461 282 L N -1.047 120.160 121.223 -0.026 0.000 2.341 282 L HA 0.014 4.354 4.340 -0.000 0.000 0.214 282 L C 2.499 179.351 176.870 -0.030 0.000 1.115 282 L CA 0.660 55.483 54.840 -0.029 0.000 0.820 282 L CB -0.384 41.650 42.059 -0.042 0.000 0.944 282 L HN 0.288 nan 8.230 nan 0.000 0.452 283 E N 0.346 120.528 120.200 -0.030 0.000 2.158 283 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 283 E C 2.227 178.816 176.600 -0.018 0.000 0.982 283 E CA 0.690 57.074 56.400 -0.027 0.000 0.823 283 E CB 0.177 29.860 29.700 -0.029 0.000 0.766 283 E HN 0.290 nan 8.360 nan 0.000 0.468 284 R N 0.567 121.060 120.500 -0.013 0.000 2.075 284 R HA 0.020 4.360 4.340 -0.000 0.000 0.232 284 R C 2.299 178.599 176.300 0.001 0.000 1.126 284 R CA 0.583 56.682 56.100 -0.002 0.000 0.963 284 R CB -0.508 29.798 30.300 0.009 0.000 0.858 284 R HN 0.119 nan 8.270 nan 0.000 0.435 285 L N 0.967 122.190 121.223 0.000 0.000 2.622 285 L HA -0.014 4.326 4.340 -0.000 0.000 0.233 285 L C -0.017 176.843 176.870 -0.016 0.000 1.156 285 L CA 0.287 55.125 54.840 -0.002 0.000 0.866 285 L CB -0.322 41.737 42.059 -0.001 0.000 0.980 285 L HN 0.359 nan 8.230 nan 0.000 0.448 286 N N -1.349 117.339 118.700 -0.019 0.000 2.815 286 N HA -0.191 4.548 4.740 -0.000 0.000 0.247 286 N C 0.687 176.176 175.510 -0.036 0.000 1.030 286 N CA 1.444 54.479 53.050 -0.025 0.000 0.881 286 N CB -1.193 37.282 38.487 -0.021 0.000 1.134 286 N HN 0.329 nan 8.380 nan 0.000 0.582 287 T N -0.943 113.585 114.554 -0.043 0.000 2.891 287 T HA 0.512 4.862 4.350 -0.000 0.000 0.294 287 T C 0.396 175.056 174.700 -0.067 0.000 1.065 287 T CA 0.515 62.577 62.100 -0.062 0.000 0.936 287 T CB 1.780 70.602 68.868 -0.077 0.000 1.415 287 T HN 0.218 nan 8.240 nan 0.000 0.572 288 T N -0.460 114.041 114.554 -0.088 0.000 2.787 288 T HA 0.349 4.699 4.350 -0.000 0.000 0.297 288 T C -1.097 173.531 174.700 -0.120 0.000 1.221 288 T CA -0.564 61.484 62.100 -0.087 0.000 1.006 288 T CB 1.677 70.499 68.868 -0.076 0.000 1.328 288 T HN 0.592 nan 8.240 nan 0.000 0.509 289 E N 1.871 122.006 120.200 -0.108 0.000 2.515 289 E HA 0.173 4.523 4.350 -0.000 0.000 0.315 289 E C -0.656 175.846 176.600 -0.163 0.000 1.523 289 E CA -0.394 55.925 56.400 -0.134 0.000 1.704 289 E CB -0.364 29.285 29.700 -0.085 0.000 1.395 289 E HN 0.516 nan 8.360 nan 0.000 0.490 290 D N -0.341 119.935 120.400 -0.207 0.000 2.387 290 D HA 0.078 4.718 4.640 -0.000 0.000 0.255 290 D C 0.084 176.156 176.300 -0.380 0.000 1.081 290 D CA -0.579 53.291 54.000 -0.217 0.000 0.994 290 D CB 0.799 41.486 40.800 -0.187 0.000 1.127 290 D HN -0.102 nan 8.370 nan 0.000 0.513 291 E N -0.231 119.724 120.200 -0.407 0.000 2.338 291 E HA 0.084 4.434 4.350 -0.000 0.000 0.231 291 E C -0.496 175.589 176.600 -0.858 0.000 1.231 291 E CA -0.317 55.602 56.400 -0.802 0.000 1.490 291 E CB -1.091 28.378 29.700 -0.386 0.000 1.360 291 E HN 0.453 nan 8.360 nan 0.000 0.435 292 N N 1.217 119.538 118.700 -0.631 0.000 3.059 292 N HA 0.012 4.752 4.740 -0.000 0.000 0.321 292 N C -0.525 174.638 175.510 -0.579 0.000 1.224 292 N CA -0.204 52.571 53.050 -0.458 0.000 1.197 292 N CB -0.229 38.077 38.487 -0.301 0.000 1.453 292 N HN -0.006 nan 8.380 nan 0.000 0.544 293 F N 0.527 120.113 119.950 -0.607 0.000 2.490 293 F HA -0.007 4.520 4.527 -0.000 0.000 0.336 293 F C 1.844 177.189 175.800 -0.758 0.000 1.178 293 F CA -0.471 56.908 58.000 -1.036 0.000 1.301 293 F CB 0.468 38.205 39.000 -2.105 0.000 1.175 293 F HN 0.239 nan 8.300 nan 0.000 0.593 294 D N 0.712 120.844 120.400 -0.446 0.000 2.310 294 D HA -0.170 4.470 4.640 -0.000 0.000 0.212 294 D C 1.421 177.726 176.300 0.007 0.000 0.965 294 D CA 0.943 54.855 54.000 -0.145 0.000 0.879 294 D CB -0.342 40.459 40.800 0.000 0.000 0.921 294 D HN 0.703 nan 8.370 nan 0.000 0.510 295 W N 2.019 123.332 121.300 0.022 0.000 3.433 295 W HA 0.198 4.858 4.660 -0.000 0.000 0.376 295 W C -0.310 176.232 176.519 0.038 0.000 1.160 295 W CA -0.865 56.495 57.345 0.025 0.000 1.832 295 W CB -1.317 28.133 29.460 -0.016 0.000 1.011 295 W HN -0.162 nan 8.180 nan 0.000 0.766 296 N N -0.013 118.772 118.700 0.141 0.000 2.497 296 N HA 0.217 4.957 4.740 -0.000 0.000 0.284 296 N C 0.061 175.613 175.510 0.070 0.000 1.459 296 N CA -0.340 52.788 53.050 0.131 0.000 0.899 296 N CB -0.451 38.086 38.487 0.082 0.000 1.316 296 N HN 0.346 nan 8.380 nan 0.000 0.500 297 L N -1.674 119.596 121.223 0.078 0.000 2.688 297 L HA 0.468 4.808 4.340 -0.000 0.000 0.216 297 L C -0.516 176.390 176.870 0.060 0.000 1.036 297 L CA -0.484 54.386 54.840 0.050 0.000 0.906 297 L CB -0.137 41.941 42.059 0.032 0.000 1.501 297 L HN -0.055 nan 8.230 nan 0.000 0.489 298 L N 0.000 121.271 121.223 0.080 0.000 2.949 298 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 298 L CA 0.000 54.884 54.840 0.073 0.000 0.813 298 L CB 0.000 42.097 42.059 0.064 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502