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 1kak_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.651 176.600 0.085 0.000 1.382 2 E CA 0.000 56.435 56.400 0.059 0.000 0.976 2 E CB 0.000 29.733 29.700 0.055 0.000 0.812 3 M N 1.686 121.336 119.600 0.084 0.000 2.106 3 M HA -0.167 4.326 4.480 0.021 0.000 0.259 3 M C 1.365 177.768 176.300 0.171 0.000 1.068 3 M CA 2.039 57.409 55.300 0.117 0.000 1.100 3 M CB -0.171 32.474 32.600 0.075 0.000 1.351 3 M HN 0.610 nan 8.290 nan 0.000 0.404 4 E N 0.346 120.621 120.200 0.124 0.000 2.031 4 E HA -0.249 4.114 4.350 0.021 0.000 0.193 4 E C 1.994 178.715 176.600 0.201 0.000 0.994 4 E CA 1.478 57.965 56.400 0.144 0.000 0.800 4 E CB -0.272 29.477 29.700 0.081 0.000 0.752 4 E HN 0.455 nan 8.360 nan 0.000 0.447 5 K N 1.487 121.970 120.400 0.138 0.000 2.020 5 K HA -0.277 4.056 4.320 0.021 0.000 0.212 5 K C 2.164 178.843 176.600 0.131 0.000 1.050 5 K CA 2.000 58.357 56.287 0.117 0.000 0.929 5 K CB -0.095 32.451 32.500 0.076 0.000 0.714 5 K HN 0.033 nan 8.250 nan 0.000 0.443 6 E N -0.578 119.707 120.200 0.142 0.000 2.085 6 E HA -0.229 4.133 4.350 0.021 0.000 0.194 6 E C 1.899 178.584 176.600 0.142 0.000 0.994 6 E CA 1.378 57.851 56.400 0.122 0.000 0.801 6 E CB -0.218 29.573 29.700 0.152 0.000 0.743 6 E HN 0.451 nan 8.360 nan 0.000 0.453 7 F N 1.662 121.704 119.950 0.153 0.000 2.102 7 F HA -0.195 4.339 4.527 0.012 0.000 0.298 7 F C 2.277 178.177 175.800 0.167 0.000 1.105 7 F CA 1.935 60.078 58.000 0.239 0.000 1.239 7 F CB -0.076 39.097 39.000 0.288 0.000 0.991 7 F HN 0.005 nan 8.300 nan 0.000 0.474 8 E N 0.218 120.598 120.200 0.299 0.000 2.150 8 E HA -0.189 4.174 4.350 0.021 0.000 0.193 8 E C 2.114 178.714 176.600 -0.000 0.000 0.985 8 E CA 1.340 57.843 56.400 0.171 0.000 0.814 8 E CB -0.241 29.574 29.700 0.191 0.000 0.752 8 E HN 0.593 nan 8.360 nan 0.000 0.466 9 Q N -0.282 119.497 119.800 -0.034 0.000 2.046 9 Q HA -0.114 4.239 4.340 0.021 0.000 0.200 9 Q C 2.325 178.196 176.000 -0.215 0.000 0.975 9 Q CA 1.548 57.295 55.803 -0.093 0.000 0.836 9 Q CB -0.178 28.517 28.738 -0.073 0.000 0.896 9 Q HN 0.378 nan 8.270 nan 0.000 0.428 10 I N 0.873 121.217 120.570 -0.378 0.000 2.226 10 I HA -0.265 3.918 4.170 0.021 0.000 0.245 10 I C 1.840 177.558 176.117 -0.665 0.000 1.100 10 I CA 1.159 62.032 61.300 -0.712 0.000 1.374 10 I CB -0.241 36.957 38.000 -1.337 0.000 1.057 10 I HN 0.165 nan 8.210 nan 0.000 0.413 11 D N 0.970 121.126 120.400 -0.406 0.000 2.084 11 D HA -0.202 4.451 4.640 0.021 0.000 0.196 11 D C 2.192 178.452 176.300 -0.067 0.000 0.985 11 D CA 1.174 55.122 54.000 -0.086 0.000 0.826 11 D CB -0.047 40.757 40.800 0.006 0.000 0.978 11 D HN 0.078 nan 8.370 nan 0.000 0.456 12 K N 0.055 120.414 120.400 -0.068 0.000 2.074 12 K HA -0.141 4.192 4.320 0.021 0.000 0.209 12 K C 1.628 178.192 176.600 -0.060 0.000 1.048 12 K CA 1.733 57.996 56.287 -0.039 0.000 0.926 12 K CB -0.110 32.373 32.500 -0.029 0.000 0.713 12 K HN 0.211 nan 8.250 nan 0.000 0.444 13 S N -0.887 114.747 115.700 -0.111 0.000 2.575 13 S HA 0.151 4.633 4.470 0.021 0.000 0.215 13 S C 0.906 175.438 174.600 -0.113 0.000 0.966 13 S CA 0.208 58.343 58.200 -0.108 0.000 0.911 13 S CB 0.326 63.449 63.200 -0.129 0.000 0.780 13 S HN 0.482 nan 8.310 nan 0.000 0.514 14 G N 1.226 109.955 108.800 -0.119 0.000 2.371 14 G HA2 -0.239 3.734 3.960 0.021 0.000 0.299 14 G HA3 -0.239 3.734 3.960 0.021 0.000 0.299 14 G C 0.357 175.181 174.900 -0.126 0.000 1.014 14 G CA 0.371 45.427 45.100 -0.072 0.000 1.097 14 G HN 0.580 nan 8.290 nan 0.000 0.512 15 S N -1.520 113.999 115.700 -0.303 0.000 2.540 15 S HA 0.168 4.651 4.470 0.021 0.000 0.218 15 S C 1.708 176.118 174.600 -0.317 0.000 0.977 15 S CA 0.313 58.332 58.200 -0.302 0.000 0.918 15 S CB -0.063 62.921 63.200 -0.361 0.000 0.806 15 S HN 0.641 nan 8.310 nan 0.000 0.496 16 W N 2.470 123.693 121.300 -0.129 0.000 2.321 16 W HA -0.218 4.451 4.660 0.015 0.000 0.306 16 W C 2.616 179.120 176.519 -0.026 0.000 1.217 16 W CA 1.075 58.343 57.345 -0.127 0.000 1.257 16 W CB -0.318 29.047 29.460 -0.157 0.000 1.145 16 W HN 0.337 nan 8.180 nan 0.000 0.509 17 A N 0.105 123.044 122.820 0.198 0.000 1.969 17 A HA -0.001 4.332 4.320 0.021 0.000 0.218 17 A C 2.005 179.670 177.584 0.135 0.000 1.169 17 A CA 1.962 54.109 52.037 0.183 0.000 0.635 17 A CB -1.142 17.930 19.000 0.121 0.000 0.810 17 A HN 0.203 nan 8.150 nan 0.000 0.445 18 A N 0.250 123.101 122.820 0.052 0.000 1.873 18 A HA -0.018 4.315 4.320 0.021 0.000 0.215 18 A C 1.998 179.588 177.584 0.010 0.000 1.186 18 A CA 1.525 53.571 52.037 0.014 0.000 0.616 18 A CB -0.469 18.512 19.000 -0.032 0.000 0.823 18 A HN 0.386 nan 8.150 nan 0.000 0.442 19 I N -1.344 119.221 120.570 -0.008 0.000 2.179 19 I HA -0.226 3.956 4.170 0.021 0.000 0.242 19 I C 2.453 178.626 176.117 0.092 0.000 1.088 19 I CA 1.665 62.968 61.300 0.006 0.000 1.357 19 I CB -1.653 36.309 38.000 -0.063 0.000 1.051 19 I HN 0.549 nan 8.210 nan 0.000 0.409 20 Y N 2.012 122.339 120.300 0.046 0.000 2.224 20 Y HA -0.283 4.281 4.550 0.023 0.000 0.289 20 Y C 2.731 178.615 175.900 -0.027 0.000 1.146 20 Y CA 1.944 60.074 58.100 0.050 0.000 1.182 20 Y CB -0.450 38.053 38.460 0.073 0.000 0.983 20 Y HN 0.139 nan 8.280 nan 0.000 0.524 21 Q N 0.443 120.141 119.800 -0.170 0.000 2.167 21 Q HA -0.131 4.221 4.340 0.021 0.000 0.202 21 Q C 1.671 177.426 176.000 -0.407 0.000 0.970 21 Q CA 1.835 57.416 55.803 -0.369 0.000 0.855 21 Q CB -0.317 28.352 28.738 -0.114 0.000 0.911 21 Q HN 0.495 nan 8.270 nan 0.000 0.438 22 D N -0.466 119.850 120.400 -0.140 0.000 2.144 22 D HA -0.116 4.536 4.640 0.021 0.000 0.200 22 D C 1.749 177.993 176.300 -0.093 0.000 0.978 22 D CA 0.877 54.855 54.000 -0.037 0.000 0.833 22 D CB -0.069 40.735 40.800 0.008 0.000 0.961 22 D HN 0.325 nan 8.370 nan 0.000 0.470 23 I N 0.816 121.305 120.570 -0.135 0.000 2.179 23 I HA -0.251 3.931 4.170 0.021 0.000 0.242 23 I C 2.483 178.486 176.117 -0.190 0.000 1.088 23 I CA 1.035 62.273 61.300 -0.104 0.000 1.357 23 I CB -0.089 37.888 38.000 -0.037 0.000 1.051 23 I HN -0.070 nan 8.210 nan 0.000 0.409 24 R N -0.236 120.014 120.500 -0.415 0.000 2.091 24 R HA -0.176 4.176 4.340 0.021 0.000 0.238 24 R C 2.333 178.489 176.300 -0.240 0.000 1.136 24 R CA 1.304 57.167 56.100 -0.394 0.000 0.959 24 R CB -0.591 29.350 30.300 -0.599 0.000 0.856 24 R HN 0.467 nan 8.270 nan 0.000 0.437 25 H N 0.577 119.586 119.070 -0.102 0.000 2.423 25 H HA -0.030 4.539 4.556 0.021 0.000 0.297 25 H C 1.515 176.809 175.328 -0.057 0.000 1.075 25 H CA 1.078 57.084 56.048 -0.069 0.000 1.342 25 H CB 0.051 29.776 29.762 -0.062 0.000 1.395 25 H HN 0.406 nan 8.280 nan 0.000 0.530 26 E N 0.547 120.774 120.200 0.046 0.000 2.385 26 E HA 0.208 4.571 4.350 0.021 0.000 0.194 26 E C 0.935 177.532 176.600 -0.006 0.000 1.013 26 E CA 0.015 56.425 56.400 0.017 0.000 0.866 26 E CB 0.381 30.092 29.700 0.018 0.000 0.832 26 E HN 0.258 nan 8.360 nan 0.000 0.500 27 A N 1.653 124.468 122.820 -0.008 0.000 2.555 27 A HA 0.073 4.406 4.320 0.021 0.000 0.233 27 A C 0.476 178.037 177.584 -0.039 0.000 1.060 27 A CA -0.093 51.949 52.037 0.009 0.000 0.759 27 A CB 0.268 19.287 19.000 0.030 0.000 0.995 27 A HN 0.076 nan 8.150 nan 0.000 0.506 28 S N 0.470 116.134 115.700 -0.060 0.000 2.584 28 S HA 0.341 4.824 4.470 0.021 0.000 0.270 28 S C -0.177 174.202 174.600 -0.367 0.000 1.346 28 S CA 0.040 58.046 58.200 -0.324 0.000 1.018 28 S CB 0.649 63.618 63.200 -0.385 0.000 0.899 28 S HN 0.755 nan 8.310 nan 0.000 0.542 29 D N 0.254 120.218 120.400 -0.727 0.000 2.479 29 D HA 0.478 5.131 4.640 0.021 0.000 0.246 29 D C -1.418 174.412 176.300 -0.783 0.000 1.336 29 D CA -0.341 53.378 54.000 -0.468 0.000 0.967 29 D CB 0.268 40.947 40.800 -0.203 0.000 1.275 29 D HN 0.276 nan 8.370 nan 0.000 0.577 30 F N 2.840 122.467 119.950 -0.540 0.000 2.541 30 F HA 0.616 5.155 4.527 0.021 0.000 0.331 30 F C -1.534 174.247 175.800 -0.032 0.000 1.057 30 F CA -1.874 55.877 58.000 -0.413 0.000 0.975 30 F CB 1.431 40.002 39.000 -0.714 0.000 1.246 30 F HN 0.121 nan 8.300 nan 0.000 0.484 31 P HA 0.110 nan 4.420 nan 0.000 0.274 31 P C -0.850 176.612 177.300 0.270 0.000 1.231 31 P CA -0.264 62.960 63.100 0.206 0.000 0.790 31 P CB 0.940 32.724 31.700 0.140 0.000 0.951 32 C N 2.573 121.996 119.300 0.205 0.000 3.114 32 C HA 0.260 4.733 4.460 0.021 0.000 0.215 32 C C 1.930 176.966 174.990 0.075 0.000 1.759 32 C CA -0.335 58.788 59.018 0.174 0.000 1.455 32 C CB -1.170 26.678 27.740 0.180 0.000 2.528 32 C HN 0.625 nan 8.230 nan 0.000 0.511 33 R N 0.984 121.522 120.500 0.063 0.000 2.097 33 R HA -0.123 4.229 4.340 0.021 0.000 0.236 33 R C 2.059 178.332 176.300 -0.045 0.000 1.135 33 R CA 1.714 57.824 56.100 0.016 0.000 0.934 33 R CB -0.746 29.569 30.300 0.025 0.000 0.846 33 R HN 0.459 nan 8.270 nan 0.000 0.431 34 V N 0.901 120.779 119.914 -0.059 0.000 2.332 34 V HA -0.261 3.871 4.120 0.021 0.000 0.248 34 V C 2.323 178.148 176.094 -0.448 0.000 1.055 34 V CA 2.016 64.211 62.300 -0.175 0.000 1.038 34 V CB -0.989 30.784 31.823 -0.084 0.000 0.651 34 V HN 0.498 nan 8.190 nan 0.000 0.450 35 A N -0.894 121.688 122.820 -0.396 0.000 2.019 35 A HA -0.162 4.170 4.320 0.021 0.000 0.219 35 A C 2.091 179.497 177.584 -0.296 0.000 1.164 35 A CA 1.428 53.150 52.037 -0.526 0.000 0.644 35 A CB -0.276 18.702 19.000 -0.037 0.000 0.805 35 A HN 0.391 nan 8.150 nan 0.000 0.449 36 K N -0.656 119.647 120.400 -0.162 0.000 2.404 36 K HA 0.239 4.572 4.320 0.021 0.000 0.194 36 K C -0.325 176.222 176.600 -0.089 0.000 1.023 36 K CA -0.265 55.971 56.287 -0.085 0.000 1.094 36 K CB -0.255 32.230 32.500 -0.025 0.000 0.841 36 K HN 0.307 nan 8.250 nan 0.000 0.523 37 L N 1.847 122.987 121.223 -0.139 0.000 2.490 37 L HA 0.051 4.404 4.340 0.021 0.000 0.274 37 L C -1.360 175.463 176.870 -0.077 0.000 1.201 37 L CA -1.300 53.481 54.840 -0.099 0.000 0.869 37 L CB 0.279 42.266 42.059 -0.120 0.000 1.123 37 L HN -0.064 nan 8.230 nan 0.000 0.484 38 P HA -0.232 nan 4.420 nan 0.000 0.217 38 P C 1.155 178.445 177.300 -0.017 0.000 1.151 38 P CA 1.700 64.786 63.100 -0.022 0.000 0.849 38 P CB 0.117 31.810 31.700 -0.011 0.000 0.787 39 K N -1.390 118.999 120.400 -0.019 0.000 2.148 39 K HA -0.056 4.276 4.320 0.021 0.000 0.204 39 K C 1.293 177.898 176.600 0.009 0.000 1.050 39 K CA 1.358 57.645 56.287 -0.001 0.000 0.942 39 K CB -0.675 31.827 32.500 0.003 0.000 0.724 39 K HN 0.054 nan 8.250 nan 0.000 0.446 40 N N 1.499 120.181 118.700 -0.030 0.000 2.383 40 N HA -0.034 4.718 4.740 0.021 0.000 0.192 40 N C 1.078 176.604 175.510 0.028 0.000 1.141 40 N CA 0.396 53.445 53.050 -0.003 0.000 0.851 40 N CB 0.412 38.754 38.487 -0.241 0.000 0.976 40 N HN 0.390 nan 8.380 nan 0.000 0.465 41 K N 1.895 122.301 120.400 0.009 0.000 2.074 41 K HA -0.145 4.188 4.320 0.021 0.000 0.209 41 K C 1.246 177.870 176.600 0.040 0.000 1.048 41 K CA 1.450 57.748 56.287 0.019 0.000 0.926 41 K CB 0.074 32.581 32.500 0.012 0.000 0.713 41 K HN 0.167 nan 8.250 nan 0.000 0.444 42 N N 0.321 119.050 118.700 0.049 0.000 2.461 42 N HA -0.085 4.668 4.740 0.021 0.000 0.188 42 N C 0.656 176.207 175.510 0.067 0.000 1.134 42 N CA 0.487 53.564 53.050 0.045 0.000 0.878 42 N CB 0.046 38.558 38.487 0.042 0.000 0.972 42 N HN 0.239 nan 8.380 nan 0.000 0.456 43 R N -0.553 120.019 120.500 0.120 0.000 2.334 43 R HA 0.220 4.572 4.340 0.021 0.000 0.216 43 R C -0.452 175.925 176.300 0.130 0.000 0.905 43 R CA -0.136 56.061 56.100 0.162 0.000 1.064 43 R CB 0.154 30.627 30.300 0.288 0.000 1.046 43 R HN 0.169 nan 8.270 nan 0.000 0.508 44 N N 1.013 119.775 118.700 0.103 0.000 2.372 44 N HA 0.110 4.863 4.740 0.021 0.000 0.291 44 N C 0.259 175.731 175.510 -0.063 0.000 1.024 44 N CA -0.191 52.894 53.050 0.058 0.000 0.873 44 N CB 2.159 40.709 38.487 0.105 0.000 1.206 44 N HN 0.016 nan 8.380 nan 0.000 0.486 45 R N 1.960 122.351 120.500 -0.182 0.000 2.115 45 R HA 0.011 4.363 4.340 0.021 0.000 0.226 45 R C -0.360 175.556 176.300 -0.639 0.000 1.100 45 R CA 1.265 57.089 56.100 -0.459 0.000 0.980 45 R CB 0.243 30.153 30.300 -0.650 0.000 0.875 45 R HN 0.554 nan 8.270 nan 0.000 0.445 46 Y N -0.838 119.479 120.300 0.027 0.000 2.442 46 Y HA 0.297 4.860 4.550 0.022 0.000 0.344 46 Y C 0.779 176.703 175.900 0.039 0.000 0.976 46 Y CA -1.132 56.988 58.100 0.034 0.000 1.040 46 Y CB 1.583 40.065 38.460 0.036 0.000 1.228 46 Y HN -0.189 nan 8.280 nan 0.000 0.451 47 R N 0.846 121.460 120.500 0.190 0.000 2.091 47 R HA -0.166 4.187 4.340 0.021 0.000 0.238 47 R C 0.123 176.493 176.300 0.117 0.000 1.136 47 R CA 2.266 58.438 56.100 0.120 0.000 0.959 47 R CB 0.024 30.380 30.300 0.094 0.000 0.856 47 R HN 0.777 nan 8.270 nan 0.000 0.437 48 D N -0.078 120.400 120.400 0.130 0.000 2.349 48 D HA 0.045 4.697 4.640 0.021 0.000 0.224 48 D C -0.313 176.045 176.300 0.096 0.000 1.029 48 D CA 0.382 54.441 54.000 0.098 0.000 0.879 48 D CB 0.584 41.428 40.800 0.073 0.000 0.906 48 D HN -0.005 nan 8.370 nan 0.000 0.528 49 V N 1.005 120.998 119.914 0.132 0.000 2.326 49 V HA 0.345 4.478 4.120 0.021 0.000 0.281 49 V C -0.130 176.019 176.094 0.092 0.000 1.015 49 V CA -0.400 61.963 62.300 0.105 0.000 0.823 49 V CB 1.520 33.435 31.823 0.154 0.000 1.009 49 V HN -0.123 nan 8.190 nan 0.000 0.436 50 S N 6.559 122.286 115.700 0.045 0.000 2.570 50 S HA 0.680 5.163 4.470 0.021 0.000 0.286 50 S C -2.890 171.692 174.600 -0.030 0.000 1.099 50 S CA -1.156 57.082 58.200 0.063 0.000 0.913 50 S CB 2.807 66.063 63.200 0.093 0.000 1.085 50 S HN 0.574 nan 8.310 nan 0.000 0.480 51 P HA 0.341 nan 4.420 nan 0.000 0.282 51 P C -0.859 176.449 177.300 0.014 0.000 1.249 51 P CA -0.474 62.584 63.100 -0.070 0.000 0.806 51 P CB 0.325 32.034 31.700 0.014 0.000 0.984 52 F N 1.052 121.032 119.950 0.049 0.000 2.545 52 F HA -0.026 4.513 4.527 0.021 0.000 0.348 52 F C 1.999 177.787 175.800 -0.020 0.000 1.163 52 F CA -0.201 57.824 58.000 0.041 0.000 1.331 52 F CB 0.224 39.211 39.000 -0.023 0.000 1.138 52 F HN 0.317 nan 8.300 nan 0.000 0.602 53 D N 0.470 121.023 120.400 0.256 0.000 2.097 53 D HA -0.206 4.446 4.640 0.021 0.000 0.195 53 D C 1.958 178.323 176.300 0.108 0.000 0.989 53 D CA 2.030 56.125 54.000 0.157 0.000 0.827 53 D CB -0.512 40.375 40.800 0.144 0.000 0.966 53 D HN 0.735 nan 8.370 nan 0.000 0.456 54 H N 0.450 119.557 119.070 0.062 0.000 2.457 54 H HA -0.032 4.536 4.556 0.021 0.000 0.297 54 H C 1.469 176.828 175.328 0.052 0.000 1.092 54 H CA 2.030 58.068 56.048 -0.017 0.000 1.309 54 H CB -0.215 29.417 29.762 -0.217 0.000 1.382 54 H HN 0.081 nan 8.280 nan 0.000 0.535 55 S N 0.136 115.610 115.700 -0.377 0.000 2.701 55 S HA 0.144 4.627 4.470 0.021 0.000 0.242 55 S C 0.696 175.284 174.600 -0.021 0.000 1.025 55 S CA -0.716 57.404 58.200 -0.134 0.000 1.016 55 S CB 0.011 63.120 63.200 -0.152 0.000 0.977 55 S HN 0.648 nan 8.310 nan 0.000 0.546 56 R N 1.300 121.800 120.500 0.001 0.000 2.643 56 R HA 0.310 4.663 4.340 0.021 0.000 0.270 56 R C -0.315 175.995 176.300 0.018 0.000 1.061 56 R CA -0.472 55.644 56.100 0.026 0.000 1.107 56 R CB 0.177 30.535 30.300 0.097 0.000 0.999 56 R HN 0.148 nan 8.270 nan 0.000 0.460 57 I N 2.946 123.503 120.570 -0.022 0.000 2.416 57 I HA 0.105 4.288 4.170 0.021 0.000 0.288 57 I C 0.405 176.503 176.117 -0.032 0.000 1.051 57 I CA -0.160 61.123 61.300 -0.029 0.000 1.375 57 I CB 1.102 39.060 38.000 -0.070 0.000 1.407 57 I HN 0.654 nan 8.210 nan 0.000 0.516 58 K N 6.897 127.310 120.400 0.022 0.000 2.185 58 K HA 0.520 4.852 4.320 0.021 0.000 0.269 58 K C -0.635 176.002 176.600 0.061 0.000 0.987 58 K CA -0.756 55.560 56.287 0.047 0.000 0.865 58 K CB 1.800 34.355 32.500 0.093 0.000 1.090 58 K HN 0.407 nan 8.250 nan 0.000 0.450 59 L N 3.313 124.539 121.223 0.005 0.000 2.426 59 L HA 0.118 4.471 4.340 0.021 0.000 0.271 59 L C 1.247 178.202 176.870 0.141 0.000 1.169 59 L CA -0.154 54.679 54.840 -0.013 0.000 0.836 59 L CB 0.257 42.271 42.059 -0.074 0.000 1.112 59 L HN 0.721 nan 8.230 nan 0.000 0.465 60 H N 0.685 119.765 119.070 0.016 0.000 2.556 60 H HA -0.032 4.537 4.556 0.021 0.000 0.268 60 H C 0.423 175.767 175.328 0.026 0.000 0.996 60 H CA -0.457 55.608 56.048 0.028 0.000 1.157 60 H CB 0.183 29.974 29.762 0.048 0.000 1.355 60 H HN 0.606 nan 8.280 nan 0.000 0.597 61 Q N 1.097 120.972 119.800 0.125 0.000 2.417 61 Q HA 0.041 4.393 4.340 0.021 0.000 0.241 61 Q C 0.194 176.231 176.000 0.061 0.000 1.008 61 Q CA -0.139 55.711 55.803 0.078 0.000 0.901 61 Q CB 1.001 29.769 28.738 0.050 0.000 1.259 61 Q HN 0.414 nan 8.270 nan 0.000 0.489 62 E N 0.740 120.970 120.200 0.050 0.000 2.190 62 E HA -0.137 4.226 4.350 0.021 0.000 0.191 62 E C 0.890 177.510 176.600 0.033 0.000 0.978 62 E CA 0.620 57.043 56.400 0.039 0.000 0.839 62 E CB 0.110 29.830 29.700 0.034 0.000 0.787 62 E HN 0.700 nan 8.360 nan 0.000 0.473 63 D N 1.253 121.673 120.400 0.033 0.000 2.119 63 D HA -0.117 4.536 4.640 0.021 0.000 0.199 63 D C 0.454 176.769 176.300 0.026 0.000 0.987 63 D CA 1.094 55.113 54.000 0.031 0.000 0.858 63 D CB 0.065 40.888 40.800 0.039 0.000 1.008 63 D HN -0.079 nan 8.370 nan 0.000 0.450 64 N N -0.023 118.685 118.700 0.014 0.000 2.504 64 N HA 0.056 4.808 4.740 0.021 0.000 0.280 64 N C -0.780 174.720 175.510 -0.016 0.000 1.052 64 N CA -0.326 52.731 53.050 0.011 0.000 0.887 64 N CB 1.447 39.940 38.487 0.010 0.000 1.323 64 N HN 0.078 nan 8.380 nan 0.000 0.509 65 D N 2.295 122.711 120.400 0.027 0.000 2.363 65 D HA -0.116 4.537 4.640 0.021 0.000 0.226 65 D C 0.023 176.332 176.300 0.016 0.000 1.020 65 D CA 0.080 54.094 54.000 0.023 0.000 0.892 65 D CB -0.330 40.506 40.800 0.061 0.000 0.900 65 D HN 0.398 nan 8.370 nan 0.000 0.531 66 Y N 0.950 121.191 120.300 -0.099 0.000 2.304 66 Y HA 0.463 5.026 4.550 0.021 0.000 0.328 66 Y C -0.476 175.342 175.900 -0.136 0.000 1.123 66 Y CA -0.871 57.174 58.100 -0.091 0.000 1.218 66 Y CB 0.586 39.012 38.460 -0.057 0.000 1.207 66 Y HN -0.018 nan 8.280 nan 0.000 0.495 67 I N 6.174 126.055 120.570 -1.147 0.000 2.722 67 I HA 0.227 4.410 4.170 0.021 0.000 0.292 67 I C -1.265 174.264 176.117 -0.980 0.000 1.267 67 I CA -0.805 59.986 61.300 -0.848 0.000 1.036 67 I CB 1.563 39.335 38.000 -0.379 0.000 1.281 67 I HN 0.638 nan 8.210 nan 0.000 0.423 68 N N 6.460 124.789 118.700 -0.618 0.000 2.605 68 N HA 0.397 5.150 4.740 0.021 0.000 0.282 68 N C -1.053 174.349 175.510 -0.181 0.000 1.206 68 N CA 0.347 53.228 53.050 -0.283 0.000 1.074 68 N CB 0.170 38.611 38.487 -0.077 0.000 1.434 68 N HN 0.648 nan 8.380 nan 0.000 0.506 69 A N 1.379 124.093 122.820 -0.176 0.000 2.572 69 A HA 0.686 5.019 4.320 0.021 0.000 0.295 69 A C -0.927 176.615 177.584 -0.070 0.000 1.072 69 A CA -0.614 51.359 52.037 -0.106 0.000 0.691 69 A CB 1.377 20.305 19.000 -0.121 0.000 1.291 69 A HN 0.333 nan 8.150 nan 0.000 0.404 70 S N 0.254 115.931 115.700 -0.038 0.000 2.536 70 S HA 0.591 5.074 4.470 0.021 0.000 0.287 70 S C -1.119 173.489 174.600 0.014 0.000 1.101 70 S CA -0.485 57.708 58.200 -0.011 0.000 0.950 70 S CB 1.549 64.740 63.200 -0.015 0.000 1.056 70 S HN 1.034 nan 8.310 nan 0.000 0.481 71 L N 4.215 125.453 121.223 0.026 0.000 2.261 71 L HA 0.490 4.843 4.340 0.021 0.000 0.289 71 L C -1.080 175.769 176.870 -0.035 0.000 1.059 71 L CA -0.246 54.596 54.840 0.003 0.000 0.816 71 L CB -0.033 42.024 42.059 -0.003 0.000 1.191 71 L HN 0.497 nan 8.230 nan 0.000 0.431 72 I N 5.351 125.886 120.570 -0.058 0.000 2.281 72 I HA 0.245 4.427 4.170 0.021 0.000 0.293 72 I C 0.293 176.146 176.117 -0.440 0.000 1.085 72 I CA -0.170 60.990 61.300 -0.233 0.000 1.257 72 I CB 0.290 38.326 38.000 0.059 0.000 1.430 72 I HN 0.632 nan 8.210 nan 0.000 0.489 73 K N 7.164 126.944 120.400 -1.033 0.000 2.253 73 K HA 0.400 4.733 4.320 0.021 0.000 0.277 73 K C -0.563 175.706 176.600 -0.553 0.000 1.053 73 K CA -0.598 55.314 56.287 -0.625 0.000 0.892 73 K CB 0.780 33.030 32.500 -0.417 0.000 1.102 73 K HN 0.332 nan 8.250 nan 0.000 0.469 74 M N 4.176 123.648 119.600 -0.213 0.000 2.289 74 M HA 0.092 4.585 4.480 0.021 0.000 0.354 74 M C 0.826 177.120 176.300 -0.011 0.000 1.210 74 M CA -0.062 55.216 55.300 -0.036 0.000 1.174 74 M CB 0.440 33.072 32.600 0.055 0.000 1.297 74 M HN 0.780 nan 8.290 nan 0.000 0.423 75 E N 2.388 122.609 120.200 0.034 0.000 2.045 75 E HA -0.285 4.077 4.350 0.021 0.000 0.212 75 E C 1.488 178.102 176.600 0.023 0.000 1.039 75 E CA 2.450 58.872 56.400 0.037 0.000 0.860 75 E CB 0.184 29.933 29.700 0.081 0.000 0.776 75 E HN 0.761 nan 8.360 nan 0.000 0.467 76 E N -0.512 119.712 120.200 0.041 0.000 2.077 76 E HA -0.186 4.177 4.350 0.021 0.000 0.193 76 E C 1.798 178.407 176.600 0.015 0.000 0.989 76 E CA 0.971 57.388 56.400 0.029 0.000 0.800 76 E CB -0.166 29.558 29.700 0.040 0.000 0.746 76 E HN 0.338 nan 8.360 nan 0.000 0.452 77 A N 0.385 123.215 122.820 0.018 0.000 2.168 77 A HA -0.087 4.245 4.320 0.021 0.000 0.215 77 A C 0.427 177.992 177.584 -0.032 0.000 1.152 77 A CA 0.564 52.603 52.037 0.004 0.000 0.716 77 A CB 0.025 19.043 19.000 0.030 0.000 0.794 77 A HN 0.335 nan 8.150 nan 0.000 0.465 78 Q N -1.375 118.400 119.800 -0.043 0.000 2.459 78 Q HA -0.192 4.161 4.340 0.021 0.000 0.322 78 Q C -0.124 175.803 176.000 -0.123 0.000 1.427 78 Q CA 1.704 57.465 55.803 -0.071 0.000 0.861 78 Q CB -1.711 26.993 28.738 -0.058 0.000 1.137 78 Q HN 0.903 nan 8.270 nan 0.000 0.394 79 R N -0.794 119.604 120.500 -0.170 0.000 2.633 79 R HA 0.478 4.831 4.340 0.021 0.000 0.256 79 R C -1.363 174.684 176.300 -0.422 0.000 1.131 79 R CA -0.161 55.749 56.100 -0.317 0.000 0.994 79 R CB 1.239 31.308 30.300 -0.385 0.000 1.261 79 R HN 0.105 nan 8.270 nan 0.000 0.446 80 S N 2.448 117.869 115.700 -0.464 0.000 2.532 80 S HA 0.707 5.190 4.470 0.021 0.000 0.301 80 S C -1.535 172.776 174.600 -0.483 0.000 1.083 80 S CA -0.450 57.524 58.200 -0.376 0.000 1.025 80 S CB 1.002 64.076 63.200 -0.211 0.000 1.056 80 S HN 0.420 nan 8.310 nan 0.000 0.494 81 Y N 0.020 120.276 120.300 -0.074 0.000 2.638 81 Y HA 0.632 5.195 4.550 0.022 0.000 0.339 81 Y C -0.426 175.449 175.900 -0.042 0.000 1.084 81 Y CA -1.103 56.980 58.100 -0.029 0.000 1.068 81 Y CB 1.089 39.560 38.460 0.019 0.000 1.294 81 Y HN 0.418 nan 8.280 nan 0.000 0.480 82 I N 3.147 123.810 120.570 0.154 0.000 2.411 82 I HA 0.308 4.490 4.170 0.021 0.000 0.284 82 I C -1.214 174.938 176.117 0.059 0.000 1.012 82 I CA -0.446 60.889 61.300 0.058 0.000 1.119 82 I CB 1.074 39.067 38.000 -0.012 0.000 1.261 82 I HN 0.301 nan 8.210 nan 0.000 0.448 83 L N 5.566 126.814 121.223 0.042 0.000 2.275 83 L HA 0.563 4.916 4.340 0.021 0.000 0.288 83 L C 0.089 176.964 176.870 0.007 0.000 1.046 83 L CA -0.077 54.779 54.840 0.026 0.000 0.805 83 L CB 1.598 43.664 42.059 0.012 0.000 1.193 83 L HN 0.539 nan 8.230 nan 0.000 0.426 84 T N 1.750 116.318 114.554 0.024 0.000 2.864 84 T HA 0.319 4.681 4.350 0.021 0.000 0.299 84 T C -0.727 173.963 174.700 -0.015 0.000 1.166 84 T CA -0.627 61.468 62.100 -0.009 0.000 1.007 84 T CB 1.902 70.766 68.868 -0.007 0.000 1.219 84 T HN 0.690 nan 8.240 nan 0.000 0.506 85 Q N 1.314 121.072 119.800 -0.070 0.000 2.443 85 Q HA 0.507 4.860 4.340 0.021 0.000 0.232 85 Q C 0.547 176.397 176.000 -0.250 0.000 1.026 85 Q CA -0.718 55.035 55.803 -0.083 0.000 0.924 85 Q CB 0.065 28.750 28.738 -0.088 0.000 1.256 85 Q HN 0.744 nan 8.270 nan 0.000 0.519 86 G N 1.951 110.622 108.800 -0.215 0.000 2.334 86 G HA2 0.300 4.272 3.960 0.021 0.000 0.261 86 G HA3 0.300 4.272 3.960 0.021 0.000 0.261 86 G C -2.341 172.272 174.900 -0.479 0.000 1.257 86 G CA -1.044 43.788 45.100 -0.447 0.000 0.935 86 G HN 0.461 nan 8.290 nan 0.000 0.480 87 P HA -0.056 nan 4.420 nan 0.000 0.265 87 P C 0.110 177.250 177.300 -0.267 0.000 1.167 87 P CA 0.409 63.179 63.100 -0.551 0.000 0.760 87 P CB 0.544 31.730 31.700 -0.858 0.000 0.783 88 L N 5.654 126.763 121.223 -0.191 0.000 2.387 88 L HA 0.328 4.680 4.340 0.021 0.000 0.266 88 L C -1.216 175.609 176.870 -0.076 0.000 1.059 88 L CA -2.099 52.670 54.840 -0.118 0.000 0.801 88 L CB 0.889 42.888 42.059 -0.101 0.000 1.223 88 L HN 0.280 nan 8.230 nan 0.000 0.456 89 P HA -0.176 nan 4.420 nan 0.000 0.217 89 P C 0.603 177.892 177.300 -0.019 0.000 1.151 89 P CA 1.335 64.425 63.100 -0.017 0.000 0.849 89 P CB 0.008 31.697 31.700 -0.017 0.000 0.787 90 N N -1.946 116.728 118.700 -0.044 0.000 2.336 90 N HA -0.002 4.750 4.740 0.021 0.000 0.189 90 N C 0.580 175.970 175.510 -0.200 0.000 1.113 90 N CA 0.936 53.944 53.050 -0.069 0.000 0.858 90 N CB -0.722 37.751 38.487 -0.023 0.000 0.970 90 N HN 0.181 nan 8.380 nan 0.000 0.471 91 T N -4.160 110.278 114.554 -0.194 0.000 3.084 91 T HA 0.228 4.591 4.350 0.021 0.000 0.270 91 T C 1.509 176.054 174.700 -0.258 0.000 1.008 91 T CA -0.296 61.624 62.100 -0.300 0.000 0.900 91 T CB -0.835 68.005 68.868 -0.046 0.000 1.084 91 T HN 0.103 nan 8.240 nan 0.000 0.538 92 C N 1.666 120.867 119.300 -0.164 0.000 2.422 92 C HA 0.167 4.640 4.460 0.021 0.000 0.279 92 C C 3.040 177.876 174.990 -0.257 0.000 1.305 92 C CA 0.855 59.803 59.018 -0.116 0.000 1.757 92 C CB -1.329 26.535 27.740 0.206 0.000 1.962 92 C HN 0.774 nan 8.230 nan 0.000 0.499 93 G N -0.442 108.254 108.800 -0.173 0.000 2.402 93 G HA2 -0.177 3.795 3.960 0.021 0.000 0.216 93 G HA3 -0.177 3.795 3.960 0.021 0.000 0.216 93 G C 1.110 175.998 174.900 -0.020 0.000 1.162 93 G CA 0.782 45.823 45.100 -0.098 0.000 0.777 93 G HN 0.729 nan 8.290 nan 0.000 0.539 94 H N -1.050 117.998 119.070 -0.036 0.000 2.321 94 H HA -0.058 4.510 4.556 0.021 0.000 0.300 94 H C 2.255 177.512 175.328 -0.118 0.000 1.087 94 H CA 1.074 57.083 56.048 -0.065 0.000 1.319 94 H CB -0.208 29.509 29.762 -0.075 0.000 1.379 94 H HN 0.328 nan 8.280 nan 0.000 0.501 95 F N 0.797 120.611 119.950 -0.227 0.000 2.043 95 F HA -0.311 4.229 4.527 0.021 0.000 0.297 95 F C 1.790 177.329 175.800 -0.434 0.000 1.118 95 F CA 1.686 59.410 58.000 -0.461 0.000 1.202 95 F CB -0.690 37.840 39.000 -0.783 0.000 0.965 95 F HN 0.139 nan 8.300 nan 0.000 0.482 96 W N 0.799 121.962 121.300 -0.229 0.000 2.374 96 W HA -0.120 4.553 4.660 0.021 0.000 0.288 96 W C 2.615 179.046 176.519 -0.147 0.000 1.218 96 W CA 1.165 58.355 57.345 -0.259 0.000 1.245 96 W CB -0.565 28.736 29.460 -0.265 0.000 1.126 96 W HN 0.217 nan 8.180 nan 0.000 0.545 97 E N 0.840 121.091 120.200 0.084 0.000 2.038 97 E HA -0.331 4.032 4.350 0.021 0.000 0.195 97 E C 2.149 178.760 176.600 0.018 0.000 1.000 97 E CA 1.950 58.396 56.400 0.077 0.000 0.803 97 E CB -0.446 29.287 29.700 0.054 0.000 0.750 97 E HN 0.295 nan 8.360 nan 0.000 0.448 98 M N 0.458 119.988 119.600 -0.116 0.000 2.065 98 M HA -0.184 4.308 4.480 0.021 0.000 0.259 98 M C 2.171 178.353 176.300 -0.196 0.000 1.069 98 M CA 1.781 56.962 55.300 -0.199 0.000 1.110 98 M CB -0.119 32.318 32.600 -0.272 0.000 1.328 98 M HN 0.125 nan 8.290 nan 0.000 0.405 99 V N 0.114 119.858 119.914 -0.284 0.000 2.453 99 V HA -0.331 3.801 4.120 0.021 0.000 0.252 99 V C 2.109 178.196 176.094 -0.011 0.000 1.068 99 V CA 2.259 64.442 62.300 -0.195 0.000 1.070 99 V CB -1.194 30.529 31.823 -0.166 0.000 0.664 99 V HN 0.768 nan 8.190 nan 0.000 0.461 100 W N 1.230 122.492 121.300 -0.064 0.000 2.452 100 W HA -0.097 4.575 4.660 0.021 0.000 0.313 100 W C 2.359 178.832 176.519 -0.076 0.000 1.176 100 W CA 1.713 59.037 57.345 -0.035 0.000 1.350 100 W CB -0.174 29.282 29.460 -0.006 0.000 1.148 100 W HN 0.358 nan 8.180 nan 0.000 0.498 101 E N 0.042 120.256 120.200 0.024 0.000 2.153 101 E HA -0.251 4.112 4.350 0.021 0.000 0.194 101 E C 1.859 178.357 176.600 -0.171 0.000 0.988 101 E CA 1.012 57.322 56.400 -0.150 0.000 0.811 101 E CB -0.282 29.091 29.700 -0.545 0.000 0.746 101 E HN 0.211 nan 8.360 nan 0.000 0.466 102 Q N 0.369 120.070 119.800 -0.166 0.000 2.444 102 Q HA 0.041 4.394 4.340 0.021 0.000 0.206 102 Q C 0.022 175.942 176.000 -0.133 0.000 0.948 102 Q CA 0.279 56.010 55.803 -0.121 0.000 0.946 102 Q CB 0.218 28.886 28.738 -0.117 0.000 1.027 102 Q HN 0.235 nan 8.270 nan 0.000 0.513 103 K N 0.381 120.652 120.400 -0.214 0.000 3.071 103 K HA -0.110 4.223 4.320 0.021 0.000 0.265 103 K C -0.514 175.985 176.600 -0.168 0.000 1.060 103 K CA 0.339 56.475 56.287 -0.250 0.000 0.767 103 K CB -2.044 30.347 32.500 -0.183 0.000 1.241 103 K HN 0.078 nan 8.250 nan 0.000 0.486 104 S N 0.361 115.975 115.700 -0.143 0.000 2.579 104 S HA 0.123 4.606 4.470 0.021 0.000 0.275 104 S C 1.318 175.850 174.600 -0.113 0.000 1.345 104 S CA -0.654 57.492 58.200 -0.090 0.000 1.031 104 S CB 1.654 64.808 63.200 -0.076 0.000 0.892 104 S HN 0.311 nan 8.310 nan 0.000 0.529 105 R N 0.908 121.343 120.500 -0.108 0.000 2.191 105 R HA 0.194 4.547 4.340 0.021 0.000 0.196 105 R C 0.678 176.987 176.300 0.016 0.000 0.991 105 R CA 0.513 56.498 56.100 -0.192 0.000 1.075 105 R CB -0.012 29.998 30.300 -0.483 0.000 1.040 105 R HN 0.727 nan 8.270 nan 0.000 0.526 106 G N 0.155 109.013 108.800 0.096 0.000 2.533 106 G HA2 0.536 4.509 3.960 0.021 0.000 0.304 106 G HA3 0.536 4.509 3.960 0.021 0.000 0.304 106 G C -1.607 173.413 174.900 0.201 0.000 1.263 106 G CA -0.336 44.902 45.100 0.230 0.000 0.964 106 G HN -0.031 nan 8.290 nan 0.000 0.479 107 V N 0.680 120.758 119.914 0.273 0.000 2.525 107 V HA 0.427 4.560 4.120 0.021 0.000 0.299 107 V C -0.473 175.676 176.094 0.092 0.000 1.034 107 V CA -0.655 61.773 62.300 0.214 0.000 0.863 107 V CB 1.782 33.851 31.823 0.409 0.000 0.999 107 V HN 0.566 nan 8.190 nan 0.000 0.423 108 V N 6.064 125.960 119.914 -0.030 0.000 2.328 108 V HA 0.470 4.602 4.120 0.021 0.000 0.278 108 V C -0.029 175.851 176.094 -0.358 0.000 1.021 108 V CA -0.299 61.892 62.300 -0.183 0.000 0.838 108 V CB 1.422 32.977 31.823 -0.447 0.000 0.999 108 V HN 0.910 nan 8.190 nan 0.000 0.447 109 M N 5.672 125.033 119.600 -0.399 0.000 2.149 109 M HA 0.495 4.988 4.480 0.021 0.000 0.342 109 M C -0.285 175.876 176.300 -0.232 0.000 1.068 109 M CA -0.306 54.626 55.300 -0.614 0.000 0.991 109 M CB 1.060 33.292 32.600 -0.614 0.000 1.596 109 M HN 0.579 nan 8.290 nan 0.000 0.439 110 L N 4.236 125.270 121.223 -0.315 0.000 2.808 110 L HA 0.305 4.658 4.340 0.021 0.000 0.246 110 L C 0.107 176.921 176.870 -0.093 0.000 1.153 110 L CA -0.205 54.527 54.840 -0.180 0.000 0.956 110 L CB -0.487 41.276 42.059 -0.494 0.000 1.270 110 L HN 0.760 nan 8.230 nan 0.000 0.528 111 N N -0.946 117.751 118.700 -0.005 0.000 2.966 111 N HA 0.564 5.316 4.740 0.021 0.000 0.314 111 N C -0.598 175.097 175.510 0.308 0.000 1.397 111 N CA -1.041 52.061 53.050 0.087 0.000 0.776 111 N CB 1.345 39.844 38.487 0.019 0.000 1.576 111 N HN -0.116 nan 8.380 nan 0.000 0.592 112 R N -0.270 120.387 120.500 0.261 0.000 2.732 112 R HA 0.341 4.694 4.340 0.021 0.000 0.278 112 R C 0.519 176.966 176.300 0.244 0.000 0.976 112 R CA -0.872 55.424 56.100 0.327 0.000 0.963 112 R CB 2.002 32.439 30.300 0.228 0.000 1.150 112 R HN 0.398 nan 8.270 nan 0.000 0.478 113 V N 1.442 121.512 119.914 0.261 0.000 2.867 113 V HA -0.094 4.039 4.120 0.021 0.000 0.260 113 V C 0.897 177.050 176.094 0.099 0.000 1.099 113 V CA 1.411 63.807 62.300 0.159 0.000 1.122 113 V CB -0.517 31.358 31.823 0.087 0.000 0.708 113 V HN 0.647 nan 8.190 nan 0.000 0.490 114 M N 0.309 119.973 119.600 0.106 0.000 2.234 114 M HA 0.397 4.890 4.480 0.021 0.000 0.267 114 M C -1.768 174.580 176.300 0.080 0.000 1.022 114 M CA -0.153 55.192 55.300 0.075 0.000 0.993 114 M CB 2.017 34.649 32.600 0.053 0.000 1.836 114 M HN 0.061 nan 8.290 nan 0.000 0.479 115 E N 5.028 125.272 120.200 0.073 0.000 2.235 115 E HA 0.352 4.715 4.350 0.021 0.000 0.252 115 E C -1.114 175.524 176.600 0.064 0.000 0.886 115 E CA -0.620 55.822 56.400 0.071 0.000 0.767 115 E CB 1.402 31.145 29.700 0.071 0.000 1.205 115 E HN 0.668 nan 8.360 nan 0.000 0.421 116 K N 1.386 121.820 120.400 0.057 0.000 3.353 116 K HA -0.232 4.100 4.320 0.021 0.000 0.272 116 K C 0.695 177.323 176.600 0.047 0.000 1.071 116 K CA 0.372 56.690 56.287 0.051 0.000 0.789 116 K CB -1.686 30.848 32.500 0.057 0.000 1.325 116 K HN 1.056 nan 8.250 nan 0.000 0.464 117 G N -0.289 108.535 108.800 0.041 0.000 2.228 117 G HA2 -0.423 3.550 3.960 0.021 0.000 0.270 117 G HA3 -0.423 3.550 3.960 0.021 0.000 0.270 117 G C 0.037 174.960 174.900 0.037 0.000 0.976 117 G CA 0.827 45.947 45.100 0.035 0.000 0.636 117 G HN 1.108 nan 8.290 nan 0.000 0.542 118 S N 0.011 115.739 115.700 0.047 0.000 2.454 118 S HA 0.737 5.219 4.470 0.021 0.000 0.306 118 S C -0.013 174.619 174.600 0.053 0.000 1.100 118 S CA -0.999 57.231 58.200 0.051 0.000 1.087 118 S CB 2.008 65.248 63.200 0.066 0.000 1.019 118 S HN 0.541 nan 8.310 nan 0.000 0.480 119 L N 3.952 125.199 121.223 0.041 0.000 2.515 119 L HA 0.209 4.562 4.340 0.021 0.000 0.281 119 L C 1.219 178.116 176.870 0.045 0.000 1.131 119 L CA -0.491 54.372 54.840 0.037 0.000 0.905 119 L CB 0.105 42.173 42.059 0.016 0.000 1.246 119 L HN 0.715 nan 8.230 nan 0.000 0.463 120 K N 1.389 121.829 120.400 0.066 0.000 2.486 120 K HA 0.073 4.406 4.320 0.021 0.000 0.194 120 K C 0.186 176.821 176.600 0.059 0.000 1.033 120 K CA 0.265 56.599 56.287 0.079 0.000 1.004 120 K CB -0.030 32.519 32.500 0.081 0.000 0.798 120 K HN 0.635 nan 8.250 nan 0.000 0.495 121 C N -1.479 117.853 119.300 0.053 0.000 3.231 121 C HA 0.618 5.091 4.460 0.021 0.000 0.343 121 C C -1.350 173.666 174.990 0.044 0.000 1.349 121 C CA -0.830 58.215 59.018 0.045 0.000 1.209 121 C CB 1.109 28.931 27.740 0.135 0.000 1.475 121 C HN 0.367 nan 8.230 nan 0.000 0.460 122 A N 1.812 124.656 122.820 0.040 0.000 2.306 122 A HA 0.682 5.014 4.320 0.021 0.000 0.330 122 A C -0.433 177.167 177.584 0.028 0.000 1.146 122 A CA -0.170 51.880 52.037 0.022 0.000 0.827 122 A CB 0.893 19.898 19.000 0.009 0.000 1.178 122 A HN 0.953 nan 8.150 nan 0.000 0.490 123 Q N 1.395 121.120 119.800 -0.125 0.000 2.580 123 Q HA 0.128 4.481 4.340 0.021 0.000 0.232 123 Q C -0.136 175.726 176.000 -0.230 0.000 1.326 123 Q CA 0.485 56.041 55.803 -0.413 0.000 0.887 123 Q CB -0.775 27.703 28.738 -0.434 0.000 1.617 123 Q HN 0.722 nan 8.270 nan 0.000 0.554 124 Y N 1.002 121.292 120.300 -0.016 0.000 2.490 124 Y HA 0.277 4.839 4.550 0.021 0.000 0.281 124 Y C -0.561 175.736 175.900 0.662 0.000 1.174 124 Y CA -1.099 57.180 58.100 0.298 0.000 1.295 124 Y CB -0.419 38.092 38.460 0.085 0.000 1.062 124 Y HN 0.400 nan 8.280 nan 0.000 0.522 125 W N 0.538 121.813 121.300 -0.042 0.000 2.936 125 W HA 0.751 5.423 4.660 0.021 0.000 0.338 125 W C -3.196 173.285 176.519 -0.063 0.000 1.121 125 W CA -3.301 54.052 57.345 0.013 0.000 1.209 125 W CB 0.894 30.207 29.460 -0.246 0.000 1.420 125 W HN -0.323 nan 8.180 nan 0.000 0.516 126 P HA 0.033 nan 4.420 nan 0.000 0.271 126 P C -0.230 176.996 177.300 -0.124 0.000 1.216 126 P CA 0.466 63.482 63.100 -0.141 0.000 0.771 126 P CB 1.776 33.443 31.700 -0.054 0.000 0.864 127 Q N 1.218 120.907 119.800 -0.185 0.000 2.339 127 Q HA 0.054 4.407 4.340 0.021 0.000 0.205 127 Q C 0.308 176.299 176.000 -0.014 0.000 0.925 127 Q CA 0.922 56.676 55.803 -0.082 0.000 0.898 127 Q CB 0.264 28.920 28.738 -0.136 0.000 1.013 127 Q HN 0.493 nan 8.270 nan 0.000 0.504 128 K N 0.664 121.041 120.400 -0.039 0.000 2.270 128 K HA 0.120 4.453 4.320 0.021 0.000 0.255 128 K C 0.401 176.988 176.600 -0.022 0.000 0.936 128 K CA -0.329 55.944 56.287 -0.024 0.000 0.809 128 K CB 1.510 33.987 32.500 -0.037 0.000 1.131 128 K HN -0.006 nan 8.250 nan 0.000 0.427 129 E N 1.984 122.177 120.200 -0.011 0.000 2.153 129 E HA -0.216 4.147 4.350 0.021 0.000 0.194 129 E C 0.330 176.914 176.600 -0.026 0.000 0.988 129 E CA 1.535 57.927 56.400 -0.014 0.000 0.811 129 E CB 0.018 29.714 29.700 -0.008 0.000 0.746 129 E HN 0.569 nan 8.360 nan 0.000 0.466 130 E N 1.195 121.378 120.200 -0.029 0.000 2.478 130 E HA 0.024 4.387 4.350 0.021 0.000 0.198 130 E C 0.258 176.830 176.600 -0.047 0.000 1.046 130 E CA 0.563 56.942 56.400 -0.035 0.000 0.870 130 E CB -0.032 29.649 29.700 -0.032 0.000 0.818 130 E HN 0.118 nan 8.360 nan 0.000 0.527 131 K N 1.936 122.303 120.400 -0.055 0.000 2.533 131 K HA 0.159 4.492 4.320 0.021 0.000 0.207 131 K C -0.836 175.711 176.600 -0.089 0.000 1.052 131 K CA -0.375 55.868 56.287 -0.074 0.000 1.030 131 K CB 0.755 33.206 32.500 -0.080 0.000 1.522 131 K HN 0.022 nan 8.250 nan 0.000 0.543 132 E N 1.328 121.474 120.200 -0.089 0.000 2.410 132 E HA 0.144 4.506 4.350 0.021 0.000 0.255 132 E C -0.005 176.499 176.600 -0.159 0.000 1.194 132 E CA 0.233 56.569 56.400 -0.105 0.000 0.955 132 E CB 0.563 30.205 29.700 -0.096 0.000 0.988 132 E HN 0.270 nan 8.360 nan 0.000 0.461 133 M N 1.004 120.478 119.600 -0.209 0.000 2.456 133 M HA 0.475 4.968 4.480 0.021 0.000 0.324 133 M C -0.828 175.182 176.300 -0.483 0.000 1.124 133 M CA -0.391 54.677 55.300 -0.388 0.000 0.959 133 M CB 1.450 33.768 32.600 -0.470 0.000 1.692 133 M HN 0.315 nan 8.290 nan 0.000 0.444 134 I N 2.626 122.859 120.570 -0.561 0.000 2.447 134 I HA 0.359 4.541 4.170 0.021 0.000 0.287 134 I C -1.418 174.388 176.117 -0.519 0.000 1.023 134 I CA -0.475 60.584 61.300 -0.401 0.000 1.083 134 I CB 1.559 39.437 38.000 -0.203 0.000 1.245 134 I HN 0.556 nan 8.210 nan 0.000 0.434 135 F N 5.043 124.983 119.950 -0.016 0.000 2.313 135 F HA 0.320 4.859 4.527 0.021 0.000 0.369 135 F C 1.487 177.285 175.800 -0.003 0.000 1.109 135 F CA -0.491 57.517 58.000 0.015 0.000 1.132 135 F CB 0.593 39.638 39.000 0.076 0.000 1.291 135 F HN 0.498 nan 8.300 nan 0.000 0.496 136 E N 1.281 121.527 120.200 0.076 0.000 2.153 136 E HA -0.211 4.151 4.350 0.021 0.000 0.194 136 E C 1.550 178.190 176.600 0.067 0.000 0.988 136 E CA 1.449 57.876 56.400 0.044 0.000 0.811 136 E CB 0.011 29.716 29.700 0.009 0.000 0.746 136 E HN 0.702 nan 8.360 nan 0.000 0.466 137 D N 0.438 120.896 120.400 0.096 0.000 2.144 137 D HA -0.141 4.512 4.640 0.021 0.000 0.200 137 D C 1.807 178.169 176.300 0.102 0.000 0.978 137 D CA 1.798 55.855 54.000 0.094 0.000 0.833 137 D CB -0.640 40.220 40.800 0.100 0.000 0.961 137 D HN 0.197 nan 8.370 nan 0.000 0.470 138 T N -4.060 110.568 114.554 0.123 0.000 3.092 138 T HA 0.141 4.503 4.350 0.021 0.000 0.258 138 T C 0.466 175.191 174.700 0.042 0.000 1.031 138 T CA -0.066 62.090 62.100 0.093 0.000 0.925 138 T CB -0.595 68.340 68.868 0.111 0.000 1.036 138 T HN 0.076 nan 8.240 nan 0.000 0.544 139 N N 0.683 119.411 118.700 0.047 0.000 2.714 139 N HA -0.128 4.625 4.740 0.021 0.000 0.253 139 N C -1.105 174.379 175.510 -0.044 0.000 1.024 139 N CA 0.341 53.388 53.050 -0.005 0.000 0.726 139 N CB -1.812 36.653 38.487 -0.036 0.000 0.908 139 N HN 0.702 nan 8.380 nan 0.000 0.542 140 L N -0.173 121.075 121.223 0.041 0.000 2.381 140 L HA 0.494 4.846 4.340 0.021 0.000 0.268 140 L C 0.275 177.199 176.870 0.091 0.000 0.997 140 L CA -0.831 54.024 54.840 0.024 0.000 0.818 140 L CB 2.032 44.143 42.059 0.087 0.000 1.310 140 L HN 0.091 nan 8.230 nan 0.000 0.416 141 K N 2.826 123.215 120.400 -0.019 0.000 2.270 141 K HA 0.682 5.015 4.320 0.021 0.000 0.255 141 K C -1.810 174.750 176.600 -0.067 0.000 0.936 141 K CA -0.667 55.590 56.287 -0.049 0.000 0.809 141 K CB 2.044 34.496 32.500 -0.080 0.000 1.131 141 K HN 0.389 nan 8.250 nan 0.000 0.427 142 L N 2.651 123.822 121.223 -0.086 0.000 2.385 142 L HA 0.537 4.890 4.340 0.021 0.000 0.273 142 L C -1.502 175.302 176.870 -0.110 0.000 0.990 142 L CA 0.117 54.867 54.840 -0.150 0.000 0.821 142 L CB 2.381 44.314 42.059 -0.209 0.000 1.279 142 L HN 0.683 nan 8.230 nan 0.000 0.412 143 T N 5.112 119.612 114.554 -0.091 0.000 2.921 143 T HA 0.409 4.771 4.350 0.021 0.000 0.297 143 T C -1.058 173.627 174.700 -0.025 0.000 1.013 143 T CA -0.399 61.669 62.100 -0.054 0.000 0.990 143 T CB 1.474 70.315 68.868 -0.046 0.000 1.023 143 T HN 0.540 nan 8.240 nan 0.000 0.447 144 L N 5.004 126.228 121.223 0.001 0.000 2.433 144 L HA 0.279 4.632 4.340 0.021 0.000 0.275 144 L C 0.669 177.545 176.870 0.010 0.000 1.128 144 L CA 0.110 54.968 54.840 0.030 0.000 0.875 144 L CB -0.283 41.811 42.059 0.058 0.000 1.171 144 L HN 0.608 nan 8.230 nan 0.000 0.463 145 I N 2.503 123.077 120.570 0.007 0.000 2.494 145 I HA 0.121 4.304 4.170 0.021 0.000 0.250 145 I C 0.945 177.065 176.117 0.004 0.000 1.112 145 I CA 1.170 62.471 61.300 0.002 0.000 1.438 145 I CB -0.957 37.043 38.000 0.000 0.000 1.111 145 I HN 0.818 nan 8.210 nan 0.000 0.431 146 S N 0.540 116.244 115.700 0.006 0.000 2.636 146 S HA 0.576 5.059 4.470 0.021 0.000 0.266 146 S C -1.158 173.444 174.600 0.003 0.000 1.147 146 S CA -0.865 57.337 58.200 0.004 0.000 0.815 146 S CB 2.445 65.644 63.200 -0.002 0.000 1.119 146 S HN 0.321 nan 8.310 nan 0.000 0.470 147 E N -0.017 120.183 120.200 -0.001 0.000 2.378 147 E HA 0.509 4.872 4.350 0.021 0.000 0.283 147 E C -2.309 174.277 176.600 -0.023 0.000 0.979 147 E CA -0.722 55.674 56.400 -0.007 0.000 0.795 147 E CB 1.657 31.372 29.700 0.026 0.000 1.221 147 E HN 0.437 nan 8.360 nan 0.000 0.428 148 D N 3.465 123.838 120.400 -0.045 0.000 2.460 148 D HA 0.320 4.973 4.640 0.021 0.000 0.232 148 D C -0.791 175.433 176.300 -0.127 0.000 1.079 148 D CA -0.484 53.474 54.000 -0.069 0.000 0.864 148 D CB 0.673 41.440 40.800 -0.056 0.000 1.048 148 D HN 0.498 nan 8.370 nan 0.000 0.523 149 I N 4.373 124.871 120.570 -0.120 0.000 2.396 149 I HA 0.144 4.327 4.170 0.021 0.000 0.289 149 I C 0.895 176.864 176.117 -0.247 0.000 1.056 149 I CA -0.333 60.869 61.300 -0.164 0.000 1.365 149 I CB 0.517 38.463 38.000 -0.090 0.000 1.407 149 I HN 0.054 nan 8.210 nan 0.000 0.509 150 K N 3.510 123.653 120.400 -0.428 0.000 2.303 150 K HA 0.381 4.714 4.320 0.021 0.000 0.233 150 K C 1.110 177.513 176.600 -0.327 0.000 1.046 150 K CA -0.469 55.527 56.287 -0.485 0.000 0.895 150 K CB 1.224 33.100 32.500 -1.041 0.000 1.220 150 K HN 0.573 nan 8.250 nan 0.000 0.470 151 S N -0.164 115.426 115.700 -0.184 0.000 2.356 151 S HA -0.200 4.283 4.470 0.021 0.000 0.223 151 S C 1.812 176.416 174.600 0.007 0.000 1.032 151 S CA 1.670 59.859 58.200 -0.020 0.000 1.005 151 S CB -0.596 62.680 63.200 0.127 0.000 0.867 151 S HN 0.702 nan 8.310 nan 0.000 0.449 152 Y N 0.309 120.528 120.300 -0.135 0.000 2.481 152 Y HA 0.569 5.135 4.550 0.025 0.000 0.247 152 Y C 0.257 175.996 175.900 -0.269 0.000 1.151 152 Y CA -1.563 56.415 58.100 -0.204 0.000 1.238 152 Y CB -0.119 38.187 38.460 -0.257 0.000 1.179 152 Y HN 0.435 nan 8.280 nan 0.000 0.524 153 Y N -1.586 118.284 120.300 -0.718 0.000 2.571 153 Y HA 0.810 5.372 4.550 0.020 0.000 0.341 153 Y C -1.411 174.336 175.900 -0.255 0.000 1.076 153 Y CA -1.679 56.114 58.100 -0.512 0.000 1.029 153 Y CB 1.573 39.718 38.460 -0.525 0.000 1.308 153 Y HN -0.145 nan 8.280 nan 0.000 0.461 154 T N 3.033 117.560 114.554 -0.045 0.000 2.841 154 T HA 0.555 4.917 4.350 0.021 0.000 0.285 154 T C -1.306 173.451 174.700 0.095 0.000 0.991 154 T CA -0.671 61.390 62.100 -0.066 0.000 0.966 154 T CB 1.499 70.359 68.868 -0.013 0.000 0.962 154 T HN 0.608 nan 8.240 nan 0.000 0.438 155 V N 4.782 124.706 119.914 0.016 0.000 2.394 155 V HA 0.537 4.670 4.120 0.021 0.000 0.282 155 V C 0.216 176.237 176.094 -0.122 0.000 1.031 155 V CA -0.771 61.468 62.300 -0.102 0.000 0.881 155 V CB 1.230 32.989 31.823 -0.106 0.000 0.982 155 V HN 0.700 nan 8.190 nan 0.000 0.451 156 R N 3.147 123.559 120.500 -0.147 0.000 2.711 156 R HA 0.568 4.921 4.340 0.021 0.000 0.284 156 R C -0.778 175.470 176.300 -0.087 0.000 0.968 156 R CA -0.762 55.297 56.100 -0.069 0.000 0.924 156 R CB 2.353 32.640 30.300 -0.023 0.000 1.162 156 R HN 0.684 nan 8.270 nan 0.000 0.465 157 Q N 2.911 122.685 119.800 -0.044 0.000 2.325 157 Q HA 0.443 4.796 4.340 0.021 0.000 0.262 157 Q C -1.370 174.630 176.000 -0.001 0.000 0.968 157 Q CA -0.458 55.328 55.803 -0.028 0.000 0.877 157 Q CB 1.028 29.753 28.738 -0.021 0.000 1.253 157 Q HN 0.453 nan 8.270 nan 0.000 0.448 158 L N 2.603 123.833 121.223 0.012 0.000 2.381 158 L HA 0.549 4.901 4.340 0.021 0.000 0.268 158 L C -0.598 176.269 176.870 -0.005 0.000 0.997 158 L CA -0.818 54.023 54.840 0.003 0.000 0.818 158 L CB 2.202 44.263 42.059 0.005 0.000 1.310 158 L HN 0.612 nan 8.230 nan 0.000 0.416 159 E N 2.564 122.751 120.200 -0.022 0.000 2.113 159 E HA 0.409 4.772 4.350 0.021 0.000 0.273 159 E C -1.552 175.031 176.600 -0.029 0.000 0.924 159 E CA -0.813 55.584 56.400 -0.005 0.000 0.764 159 E CB 1.656 31.357 29.700 0.000 0.000 1.104 159 E HN 0.381 nan 8.360 nan 0.000 0.406 160 L N 4.499 125.738 121.223 0.027 0.000 2.282 160 L HA 0.404 4.756 4.340 0.021 0.000 0.288 160 L C -0.830 176.122 176.870 0.136 0.000 1.033 160 L CA -0.089 54.773 54.840 0.037 0.000 0.807 160 L CB 1.406 43.554 42.059 0.149 0.000 1.209 160 L HN 0.644 nan 8.230 nan 0.000 0.423 161 E N 3.992 124.177 120.200 -0.025 0.000 2.210 161 E HA 0.217 4.580 4.350 0.021 0.000 0.266 161 E C -1.045 175.333 176.600 -0.369 0.000 0.883 161 E CA -0.743 55.588 56.400 -0.115 0.000 0.761 161 E CB 1.123 30.780 29.700 -0.071 0.000 1.156 161 E HN 0.617 nan 8.360 nan 0.000 0.412 162 N N 5.899 124.182 118.700 -0.694 0.000 2.448 162 N HA 0.054 4.807 4.740 0.021 0.000 0.250 162 N C 0.910 176.203 175.510 -0.361 0.000 1.136 162 N CA 0.083 52.641 53.050 -0.821 0.000 0.953 162 N CB 0.516 38.296 38.487 -1.178 0.000 1.251 162 N HN 0.709 nan 8.380 nan 0.000 0.502 163 L N 2.102 123.177 121.223 -0.247 0.000 2.261 163 L HA -0.180 4.173 4.340 0.021 0.000 0.216 163 L C 1.906 178.708 176.870 -0.114 0.000 1.114 163 L CA 0.985 55.741 54.840 -0.140 0.000 0.777 163 L CB -0.377 41.622 42.059 -0.099 0.000 0.910 163 L HN 0.474 nan 8.230 nan 0.000 0.440 164 T N -1.162 113.309 114.554 -0.137 0.000 2.668 164 T HA -0.161 4.202 4.350 0.021 0.000 0.262 164 T C 1.831 176.494 174.700 -0.061 0.000 1.045 164 T CA 2.087 64.135 62.100 -0.086 0.000 1.152 164 T CB -0.265 68.552 68.868 -0.084 0.000 0.864 164 T HN 0.522 nan 8.240 nan 0.000 0.419 165 T N -0.857 113.654 114.554 -0.072 0.000 3.081 165 T HA 0.157 4.520 4.350 0.021 0.000 0.250 165 T C 0.909 175.602 174.700 -0.011 0.000 1.100 165 T CA 0.226 62.318 62.100 -0.014 0.000 1.038 165 T CB -0.201 68.692 68.868 0.042 0.000 0.962 165 T HN 0.479 nan 8.240 nan 0.000 0.516 166 Q N 0.088 119.855 119.800 -0.054 0.000 2.416 166 Q HA -0.200 4.153 4.340 0.021 0.000 0.235 166 Q C -0.004 176.002 176.000 0.011 0.000 0.773 166 Q CA 1.037 56.819 55.803 -0.035 0.000 1.286 166 Q CB -1.630 27.101 28.738 -0.013 0.000 1.556 166 Q HN 0.869 nan 8.270 nan 0.000 0.650 167 E N 0.472 120.701 120.200 0.048 0.000 2.390 167 E HA 0.254 4.617 4.350 0.021 0.000 0.261 167 E C -0.539 176.217 176.600 0.260 0.000 1.076 167 E CA 0.375 56.897 56.400 0.202 0.000 0.905 167 E CB 0.859 30.802 29.700 0.406 0.000 0.984 167 E HN 0.034 nan 8.360 nan 0.000 0.427 168 T N 3.320 118.043 114.554 0.282 0.000 2.907 168 T HA 0.581 4.944 4.350 0.021 0.000 0.292 168 T C -0.874 173.970 174.700 0.239 0.000 1.043 168 T CA -0.683 61.568 62.100 0.252 0.000 1.003 168 T CB 1.192 70.129 68.868 0.115 0.000 1.084 168 T HN 0.433 nan 8.240 nan 0.000 0.483 169 R N 1.015 121.648 120.500 0.223 0.000 2.668 169 R HA 0.346 4.699 4.340 0.021 0.000 0.272 169 R C -1.172 175.165 176.300 0.061 0.000 1.019 169 R CA -0.853 55.297 56.100 0.083 0.000 0.894 169 R CB 2.274 32.556 30.300 -0.029 0.000 1.228 169 R HN 0.637 nan 8.270 nan 0.000 0.460 170 E N 4.068 124.276 120.200 0.013 0.000 2.130 170 E HA 0.201 4.563 4.350 0.021 0.000 0.284 170 E C -0.587 176.019 176.600 0.011 0.000 1.018 170 E CA -0.469 55.939 56.400 0.013 0.000 0.817 170 E CB 0.699 30.402 29.700 0.004 0.000 1.078 170 E HN 0.281 nan 8.360 nan 0.000 0.396 171 I N 5.763 126.364 120.570 0.052 0.000 2.377 171 I HA 0.243 4.426 4.170 0.021 0.000 0.293 171 I C -0.016 176.161 176.117 0.100 0.000 0.987 171 I CA -0.830 60.535 61.300 0.109 0.000 1.185 171 I CB 1.239 39.383 38.000 0.240 0.000 1.341 171 I HN 0.623 nan 8.210 nan 0.000 0.455 172 L N 5.901 127.183 121.223 0.099 0.000 2.264 172 L HA 0.318 4.671 4.340 0.021 0.000 0.289 172 L C 0.265 177.119 176.870 -0.027 0.000 1.044 172 L CA -0.362 54.459 54.840 -0.033 0.000 0.807 172 L CB 0.620 42.689 42.059 0.016 0.000 1.192 172 L HN 0.501 nan 8.230 nan 0.000 0.425 173 H N 4.866 123.778 119.070 -0.264 0.000 2.623 173 H HA 0.290 4.859 4.556 0.021 0.000 0.299 173 H C -1.319 173.815 175.328 -0.323 0.000 1.052 173 H CA -0.649 55.301 56.048 -0.164 0.000 1.231 173 H CB 0.639 30.309 29.762 -0.154 0.000 1.389 173 H HN 0.339 nan 8.280 nan 0.000 0.469 174 F N 4.456 124.268 119.950 -0.231 0.000 2.371 174 F HA 0.163 4.703 4.527 0.021 0.000 0.363 174 F C 0.723 176.521 175.800 -0.002 0.000 1.122 174 F CA -0.440 57.522 58.000 -0.064 0.000 1.129 174 F CB 0.479 39.374 39.000 -0.175 0.000 1.173 174 F HN 0.546 nan 8.300 nan 0.000 0.489 175 H N 4.253 123.399 119.070 0.126 0.000 2.673 175 H HA 0.201 4.769 4.556 0.022 0.000 0.293 175 H C -1.205 174.226 175.328 0.171 0.000 1.065 175 H CA -0.882 55.195 56.048 0.048 0.000 1.236 175 H CB 0.549 30.273 29.762 -0.064 0.000 1.389 175 H HN 0.694 nan 8.280 nan 0.000 0.481 176 Y N 4.681 125.023 120.300 0.070 0.000 2.436 176 Y HA -0.022 4.540 4.550 0.019 0.000 0.336 176 Y C 1.179 177.025 175.900 -0.089 0.000 1.049 176 Y CA 0.507 58.441 58.100 -0.276 0.000 1.294 176 Y CB 0.940 39.051 38.460 -0.581 0.000 1.179 176 Y HN 0.703 nan 8.280 nan 0.000 0.520 177 T N -1.557 112.917 114.554 -0.135 0.000 3.054 177 T HA 0.020 4.383 4.350 0.021 0.000 0.255 177 T C 0.749 175.508 174.700 0.099 0.000 1.035 177 T CA 0.501 62.518 62.100 -0.139 0.000 0.941 177 T CB -0.199 68.478 68.868 -0.318 0.000 1.026 177 T HN 0.663 nan 8.240 nan 0.000 0.533 178 T N -2.409 112.299 114.554 0.257 0.000 3.296 178 T HA 0.265 4.628 4.350 0.021 0.000 0.285 178 T C -0.638 174.307 174.700 0.408 0.000 1.014 178 T CA -0.743 61.519 62.100 0.270 0.000 0.920 178 T CB -0.348 68.623 68.868 0.171 0.000 1.143 178 T HN 0.347 nan 8.240 nan 0.000 0.522 179 W N 4.055 125.492 121.300 0.228 0.000 2.298 179 W HA 0.502 5.176 4.660 0.024 0.000 0.327 179 W C -3.085 173.405 176.519 -0.048 0.000 0.988 179 W CA -3.405 53.925 57.345 -0.025 0.000 1.448 179 W CB 0.910 30.195 29.460 -0.293 0.000 1.243 179 W HN 0.107 nan 8.180 nan 0.000 0.388 180 P HA -0.038 nan 4.420 nan 0.000 0.270 180 P C -0.210 177.100 177.300 0.016 0.000 1.223 180 P CA 0.424 63.598 63.100 0.123 0.000 0.785 180 P CB 0.889 32.657 31.700 0.112 0.000 0.923 181 D N 2.420 122.780 120.400 -0.067 0.000 2.458 181 D HA 0.011 4.664 4.640 0.021 0.000 0.243 181 D C 0.480 176.685 176.300 -0.159 0.000 1.146 181 D CA 0.411 54.229 54.000 -0.303 0.000 0.877 181 D CB -0.194 40.421 40.800 -0.308 0.000 1.176 181 D HN 0.366 nan 8.370 nan 0.000 0.461 182 F N -0.491 119.412 119.950 -0.078 0.000 3.006 182 F HA -0.208 4.331 4.527 0.020 0.000 0.289 182 F C 1.262 177.044 175.800 -0.030 0.000 0.772 182 F CA 0.892 58.853 58.000 -0.065 0.000 1.162 182 F CB -1.735 37.230 39.000 -0.059 0.000 1.382 182 F HN 0.457 nan 8.300 nan 0.000 0.406 183 G N -0.631 108.246 108.800 0.129 0.000 2.795 183 G HA2 0.779 4.752 3.960 0.021 0.000 0.267 183 G HA3 0.779 4.752 3.960 0.021 0.000 0.267 183 G C -0.436 174.559 174.900 0.159 0.000 1.362 183 G CA -0.059 45.113 45.100 0.120 0.000 1.048 183 G HN 0.698 nan 8.290 nan 0.000 0.547 184 V N -3.624 116.252 119.914 -0.064 0.000 3.141 184 V HA 0.731 4.864 4.120 0.021 0.000 0.312 184 V C -2.830 172.655 176.094 -1.016 0.000 1.157 184 V CA -2.482 59.516 62.300 -0.504 0.000 1.041 184 V CB 1.532 32.998 31.823 -0.595 0.000 1.071 184 V HN 0.525 nan 8.190 nan 0.000 0.441 185 P HA 0.220 nan 4.420 nan 0.000 0.271 185 P C -0.604 176.300 177.300 -0.660 0.000 1.233 185 P CA 0.023 62.307 63.100 -1.360 0.000 0.789 185 P CB 0.370 31.196 31.700 -1.455 0.000 0.951 186 E N 1.443 121.446 120.200 -0.328 0.000 2.261 186 E HA 0.328 4.691 4.350 0.021 0.000 0.308 186 E C -0.910 175.595 176.600 -0.158 0.000 1.400 186 E CA 0.067 56.345 56.400 -0.203 0.000 1.542 186 E CB -1.398 28.207 29.700 -0.158 0.000 1.369 186 E HN 0.480 nan 8.360 nan 0.000 0.493 187 S N 0.582 116.237 115.700 -0.075 0.000 2.824 187 S HA -0.065 4.418 4.470 0.021 0.000 0.853 187 S C -2.312 172.372 174.600 0.140 0.000 0.868 187 S CA -0.416 57.802 58.200 0.029 0.000 1.487 187 S CB -1.088 62.075 63.200 -0.061 0.000 1.068 187 S HN 0.159 nan 8.310 nan 0.000 0.222 188 P HA -0.020 nan 4.420 nan 0.000 0.218 188 P C 1.827 179.019 177.300 -0.181 0.000 1.148 188 P CA 2.265 65.277 63.100 -0.146 0.000 0.822 188 P CB -0.239 31.258 31.700 -0.338 0.000 0.784 189 A N -0.714 122.015 122.820 -0.152 0.000 1.877 189 A HA -0.185 4.148 4.320 0.021 0.000 0.216 189 A C 2.343 179.872 177.584 -0.092 0.000 1.186 189 A CA 2.228 54.169 52.037 -0.159 0.000 0.620 189 A CB -1.509 17.513 19.000 0.036 0.000 0.822 189 A HN 0.120 nan 8.150 nan 0.000 0.443 190 S N -0.913 114.730 115.700 -0.095 0.000 2.353 190 S HA -0.173 4.309 4.470 0.021 0.000 0.222 190 S C 1.699 176.401 174.600 0.170 0.000 1.035 190 S CA 1.608 59.704 58.200 -0.172 0.000 1.025 190 S CB -0.627 62.261 63.200 -0.519 0.000 0.902 190 S HN 0.604 nan 8.310 nan 0.000 0.440 191 F N 2.481 122.470 119.950 0.065 0.000 2.043 191 F HA -0.155 4.384 4.527 0.021 0.000 0.297 191 F C 1.923 177.812 175.800 0.148 0.000 1.121 191 F CA 1.482 59.578 58.000 0.160 0.000 1.199 191 F CB -0.582 38.483 39.000 0.108 0.000 0.968 191 F HN 0.087 nan 8.300 nan 0.000 0.478 192 L N 0.133 121.248 121.223 -0.179 0.000 2.083 192 L HA -0.256 4.097 4.340 0.021 0.000 0.209 192 L C 2.285 179.039 176.870 -0.194 0.000 1.083 192 L CA 1.700 56.267 54.840 -0.455 0.000 0.752 192 L CB -1.104 40.137 42.059 -1.364 0.000 0.899 192 L HN 0.288 nan 8.230 nan 0.000 0.433 193 N N 0.586 119.254 118.700 -0.054 0.000 2.104 193 N HA -0.283 4.469 4.740 0.021 0.000 0.190 193 N C 1.754 177.329 175.510 0.109 0.000 1.024 193 N CA 1.564 54.714 53.050 0.167 0.000 0.853 193 N CB -0.267 38.393 38.487 0.288 0.000 1.008 193 N HN 0.290 nan 8.380 nan 0.000 0.424 194 F N 0.455 120.355 119.950 -0.084 0.000 2.206 194 F HA 0.103 4.643 4.527 0.022 0.000 0.298 194 F C 2.054 177.741 175.800 -0.189 0.000 1.090 194 F CA 0.733 58.581 58.000 -0.255 0.000 1.323 194 F CB -0.307 38.678 39.000 -0.026 0.000 1.028 194 F HN 0.107 nan 8.300 nan 0.000 0.492 195 L N -0.963 120.127 121.223 -0.221 0.000 2.093 195 L HA -0.197 4.156 4.340 0.021 0.000 0.208 195 L C 2.126 178.787 176.870 -0.348 0.000 1.085 195 L CA 1.437 56.053 54.840 -0.373 0.000 0.755 195 L CB -0.510 41.205 42.059 -0.574 0.000 0.904 195 L HN 0.110 nan 8.230 nan 0.000 0.435 196 F N -0.018 119.740 119.950 -0.320 0.000 2.407 196 F HA -0.121 4.419 4.527 0.022 0.000 0.299 196 F C 2.499 178.166 175.800 -0.222 0.000 1.097 196 F CA 0.743 58.599 58.000 -0.241 0.000 1.422 196 F CB -0.325 38.581 39.000 -0.156 0.000 1.067 196 F HN -0.058 nan 8.300 nan 0.000 0.539 197 K N 0.395 120.726 120.400 -0.115 0.000 2.025 197 K HA -0.068 4.264 4.320 0.021 0.000 0.207 197 K C 2.226 178.663 176.600 -0.271 0.000 1.049 197 K CA 1.030 57.254 56.287 -0.106 0.000 0.933 197 K CB -0.706 31.724 32.500 -0.118 0.000 0.714 197 K HN 0.112 nan 8.250 nan 0.000 0.438 198 V N 1.459 120.964 119.914 -0.681 0.000 2.332 198 V HA -0.251 3.881 4.120 0.021 0.000 0.248 198 V C 2.499 178.279 176.094 -0.524 0.000 1.055 198 V CA 1.725 63.373 62.300 -1.087 0.000 1.038 198 V CB -0.458 30.783 31.823 -0.971 0.000 0.651 198 V HN 0.305 nan 8.190 nan 0.000 0.450 199 R N 0.126 120.392 120.500 -0.389 0.000 2.070 199 R HA -0.173 4.180 4.340 0.021 0.000 0.233 199 R C 2.272 178.475 176.300 -0.162 0.000 1.137 199 R CA 1.843 57.769 56.100 -0.291 0.000 0.945 199 R CB -0.377 29.670 30.300 -0.422 0.000 0.845 199 R HN 0.632 nan 8.270 nan 0.000 0.430 200 E N 0.517 120.654 120.200 -0.105 0.000 2.338 200 E HA -0.121 4.242 4.350 0.021 0.000 0.197 200 E C 1.906 178.522 176.600 0.026 0.000 1.007 200 E CA 1.201 57.594 56.400 -0.012 0.000 0.849 200 E CB 0.004 29.726 29.700 0.036 0.000 0.774 200 E HN 0.341 nan 8.360 nan 0.000 0.506 201 S N -0.242 115.474 115.700 0.028 0.000 2.447 201 S HA -0.015 4.468 4.470 0.021 0.000 0.233 201 S C 1.840 176.507 174.600 0.113 0.000 1.006 201 S CA 0.770 59.051 58.200 0.136 0.000 0.957 201 S CB -0.069 63.327 63.200 0.326 0.000 0.773 201 S HN 0.401 nan 8.310 nan 0.000 0.507 202 G N 0.210 109.041 108.800 0.051 0.000 2.176 202 G HA2 -0.296 3.676 3.960 0.021 0.000 0.253 202 G HA3 -0.296 3.676 3.960 0.021 0.000 0.253 202 G C 0.985 175.973 174.900 0.148 0.000 0.979 202 G CA 0.525 45.667 45.100 0.069 0.000 0.641 202 G HN 0.590 nan 8.290 nan 0.000 0.530 203 S N -0.127 115.649 115.700 0.127 0.000 2.419 203 S HA 0.045 4.528 4.470 0.021 0.000 0.233 203 S C 2.093 176.754 174.600 0.102 0.000 1.016 203 S CA 1.321 59.615 58.200 0.156 0.000 0.974 203 S CB -0.155 63.108 63.200 0.105 0.000 0.786 203 S HN 0.530 nan 8.310 nan 0.000 0.492 204 L N 1.266 122.485 121.223 -0.006 0.000 2.591 204 L HA 0.150 4.503 4.340 0.021 0.000 0.228 204 L C 0.511 177.323 176.870 -0.096 0.000 1.133 204 L CA -0.196 54.604 54.840 -0.066 0.000 0.880 204 L CB -0.372 41.619 42.059 -0.112 0.000 1.033 204 L HN 0.078 nan 8.230 nan 0.000 0.450 205 S N 1.751 117.402 115.700 -0.083 0.000 2.563 205 S HA 0.031 4.514 4.470 0.021 0.000 0.284 205 S C -1.129 173.359 174.600 -0.186 0.000 1.331 205 S CA -0.810 57.289 58.200 -0.168 0.000 1.047 205 S CB 0.523 63.559 63.200 -0.275 0.000 0.859 205 S HN 0.139 nan 8.310 nan 0.000 0.514 206 P HA -0.069 nan 4.420 nan 0.000 0.230 206 P C 0.382 177.591 177.300 -0.152 0.000 1.158 206 P CA 0.804 63.818 63.100 -0.143 0.000 0.769 206 P CB 0.118 31.747 31.700 -0.119 0.000 0.807 207 E N -1.162 118.891 120.200 -0.245 0.000 2.482 207 E HA -0.035 4.328 4.350 0.021 0.000 0.196 207 E C 0.244 176.724 176.600 -0.200 0.000 1.047 207 E CA 0.288 56.536 56.400 -0.253 0.000 0.869 207 E CB -0.224 29.274 29.700 -0.336 0.000 0.836 207 E HN 0.599 nan 8.360 nan 0.000 0.520 208 H N -1.151 117.879 119.070 -0.067 0.000 2.797 208 H HA 0.451 5.020 4.556 0.021 0.000 0.362 208 H C 0.449 175.726 175.328 -0.085 0.000 1.183 208 H CA -1.147 54.857 56.048 -0.074 0.000 1.197 208 H CB 1.501 31.226 29.762 -0.060 0.000 1.835 208 H HN 0.033 nan 8.280 nan 0.000 0.567 209 G N 0.459 109.291 108.800 0.052 0.000 2.651 209 G HA2 0.223 4.196 3.960 0.021 0.000 0.260 209 G HA3 0.223 4.196 3.960 0.021 0.000 0.260 209 G C -2.440 172.443 174.900 -0.028 0.000 1.216 209 G CA -1.130 43.957 45.100 -0.022 0.000 0.913 209 G HN 0.322 nan 8.290 nan 0.000 0.535 210 P HA 0.102 nan 4.420 nan 0.000 0.265 210 P C 0.320 177.606 177.300 -0.023 0.000 1.193 210 P CA -0.358 62.702 63.100 -0.067 0.000 0.765 210 P CB 0.906 32.568 31.700 -0.064 0.000 0.823 211 V N 5.046 124.964 119.914 0.007 0.000 2.872 211 V HA 0.022 4.154 4.120 0.021 0.000 0.307 211 V C -0.183 175.955 176.094 0.074 0.000 1.072 211 V CA 0.046 62.380 62.300 0.058 0.000 1.148 211 V CB 0.690 32.578 31.823 0.109 0.000 0.954 211 V HN 0.163 nan 8.190 nan 0.000 0.490 212 V N 7.355 127.293 119.914 0.041 0.000 2.364 212 V HA 0.367 4.499 4.120 0.021 0.000 0.272 212 V C -0.014 176.122 176.094 0.069 0.000 1.036 212 V CA -0.225 62.092 62.300 0.028 0.000 0.880 212 V CB 1.337 33.112 31.823 -0.080 0.000 0.991 212 V HN 0.705 nan 8.190 nan 0.000 0.460 213 V N 5.790 125.741 119.914 0.062 0.000 2.555 213 V HA 0.701 4.834 4.120 0.021 0.000 0.302 213 V C -0.491 175.610 176.094 0.012 0.000 1.038 213 V CA -0.558 61.721 62.300 -0.036 0.000 0.887 213 V CB 1.720 33.515 31.823 -0.048 0.000 0.991 213 V HN 1.175 nan 8.190 nan 0.000 0.434 214 H N 1.984 120.989 119.070 -0.109 0.000 3.042 214 H HA 0.776 5.345 4.556 0.022 0.000 0.346 214 H C -0.394 174.839 175.328 -0.158 0.000 1.294 214 H CA -0.312 55.664 56.048 -0.120 0.000 1.141 214 H CB 1.172 30.864 29.762 -0.117 0.000 1.872 214 H HN 0.690 nan 8.280 nan 0.000 0.541 215 C N 0.224 119.519 119.300 -0.009 0.000 3.590 215 C HA 0.627 5.100 4.460 0.021 0.000 0.095 215 C C 1.897 176.948 174.990 0.101 0.000 2.497 215 C CA 0.429 59.393 59.018 -0.091 0.000 1.680 215 C CB 0.800 28.371 27.740 -0.282 0.000 2.950 215 C HN 0.804 nan 8.230 nan 0.000 0.418 216 S N 0.233 115.933 115.700 -0.000 0.000 2.438 216 S HA 0.311 4.794 4.470 0.021 0.000 0.220 216 S C 1.776 176.486 174.600 0.183 0.000 1.045 216 S CA 1.131 59.384 58.200 0.088 0.000 0.940 216 S CB -0.543 62.706 63.200 0.082 0.000 0.863 216 S HN 0.943 nan 8.310 nan 0.000 0.539 217 A N -0.294 122.633 122.820 0.178 0.000 2.220 217 A HA 0.540 4.873 4.320 0.021 0.000 0.211 217 A C 1.464 179.091 177.584 0.072 0.000 1.176 217 A CA 0.807 52.991 52.037 0.244 0.000 0.834 217 A CB -0.681 18.383 19.000 0.106 0.000 0.868 217 A HN 1.389 nan 8.150 nan 0.000 0.488 218 G N 0.094 108.895 108.800 0.000 0.000 2.225 218 G HA2 -0.263 3.709 3.960 0.021 0.000 0.264 218 G HA3 -0.263 3.709 3.960 0.021 0.000 0.264 218 G C 0.582 175.457 174.900 -0.042 0.000 1.060 218 G CA 0.839 45.926 45.100 -0.022 0.000 0.833 218 G HN 1.366 nan 8.290 nan 0.000 0.498 219 I N -5.326 115.203 120.570 -0.069 0.000 4.738 219 I HA 0.410 4.593 4.170 0.021 0.000 0.315 219 I C 1.856 177.936 176.117 -0.062 0.000 1.214 219 I CA 0.786 62.059 61.300 -0.045 0.000 1.337 219 I CB -0.381 37.610 38.000 -0.014 0.000 1.433 219 I HN 0.080 nan 8.210 nan 0.000 0.472 220 G N 1.807 110.528 108.800 -0.131 0.000 2.551 220 G HA2 -0.022 3.951 3.960 0.021 0.000 0.214 220 G HA3 -0.022 3.951 3.960 0.021 0.000 0.214 220 G C 1.633 176.377 174.900 -0.261 0.000 1.250 220 G CA 0.633 45.638 45.100 -0.158 0.000 0.825 220 G HN 0.189 nan 8.290 nan 0.000 0.549 221 R N 0.248 120.438 120.500 -0.517 0.000 2.075 221 R HA 0.016 4.368 4.340 0.021 0.000 0.232 221 R C 3.082 179.045 176.300 -0.562 0.000 1.126 221 R CA 1.388 56.909 56.100 -0.964 0.000 0.963 221 R CB -0.391 29.003 30.300 -1.510 0.000 0.858 221 R HN 0.295 nan 8.270 nan 0.000 0.435 222 S N -0.082 115.408 115.700 -0.349 0.000 2.359 222 S HA -0.144 4.339 4.470 0.021 0.000 0.224 222 S C 2.009 176.594 174.600 -0.026 0.000 1.035 222 S CA 1.459 59.566 58.200 -0.154 0.000 1.018 222 S CB -0.558 62.570 63.200 -0.119 0.000 0.876 222 S HN 0.640 nan 8.310 nan 0.000 0.448 223 G N 1.108 109.881 108.800 -0.044 0.000 2.446 223 G HA2 -0.211 3.762 3.960 0.021 0.000 0.217 223 G HA3 -0.211 3.762 3.960 0.021 0.000 0.217 223 G C 1.484 176.420 174.900 0.060 0.000 1.168 223 G CA 1.564 46.672 45.100 0.012 0.000 0.771 223 G HN 0.494 nan 8.290 nan 0.000 0.551 224 T N 0.726 115.328 114.554 0.080 0.000 2.684 224 T HA -0.158 4.205 4.350 0.021 0.000 0.267 224 T C 1.936 176.802 174.700 0.277 0.000 1.036 224 T CA 1.288 63.491 62.100 0.171 0.000 1.148 224 T CB -0.326 68.707 68.868 0.275 0.000 0.863 224 T HN 0.266 nan 8.240 nan 0.000 0.436 225 F N 1.296 121.408 119.950 0.268 0.000 2.102 225 F HA -0.173 4.366 4.527 0.020 0.000 0.298 225 F C 2.410 178.317 175.800 0.178 0.000 1.105 225 F CA 0.974 59.261 58.000 0.478 0.000 1.239 225 F CB -0.599 38.617 39.000 0.360 0.000 0.991 225 F HN 0.170 nan 8.300 nan 0.000 0.474 226 C N 0.026 119.353 119.300 0.045 0.000 2.457 226 C HA -0.075 4.397 4.460 0.021 0.000 0.278 226 C C 2.600 177.447 174.990 -0.240 0.000 1.309 226 C CA 0.584 59.361 59.018 -0.402 0.000 1.735 226 C CB -1.398 25.964 27.740 -0.630 0.000 1.992 226 C HN 0.646 nan 8.230 nan 0.000 0.493 227 L N 2.435 123.617 121.223 -0.068 0.000 1.989 227 L HA -0.082 4.271 4.340 0.021 0.000 0.211 227 L C 2.630 179.490 176.870 -0.016 0.000 1.071 227 L CA 2.544 57.380 54.840 -0.007 0.000 0.749 227 L CB -1.207 40.880 42.059 0.047 0.000 0.890 227 L HN 0.268 nan 8.230 nan 0.000 0.431 228 A N -0.779 122.039 122.820 -0.003 0.000 1.892 228 A HA -0.328 4.005 4.320 0.021 0.000 0.218 228 A C 2.127 179.696 177.584 -0.024 0.000 1.188 228 A CA 2.164 54.208 52.037 0.012 0.000 0.631 228 A CB -1.203 17.885 19.000 0.147 0.000 0.822 228 A HN 0.643 nan 8.150 nan 0.000 0.447 229 D N -1.454 118.873 120.400 -0.121 0.000 2.144 229 D HA -0.096 4.557 4.640 0.021 0.000 0.200 229 D C 1.909 178.195 176.300 -0.023 0.000 0.978 229 D CA 1.890 55.794 54.000 -0.160 0.000 0.833 229 D CB -0.121 40.511 40.800 -0.281 0.000 0.961 229 D HN 0.360 nan 8.370 nan 0.000 0.470 230 T N -1.080 113.497 114.554 0.038 0.000 2.812 230 T HA -0.113 4.249 4.350 0.021 0.000 0.264 230 T C 2.167 176.890 174.700 0.039 0.000 1.042 230 T CA 1.087 63.240 62.100 0.089 0.000 1.140 230 T CB -0.525 68.422 68.868 0.133 0.000 0.870 230 T HN 0.295 nan 8.240 nan 0.000 0.445 231 C N 1.150 120.458 119.300 0.014 0.000 2.429 231 C HA 0.077 4.550 4.460 0.021 0.000 0.277 231 C C 2.679 177.675 174.990 0.009 0.000 1.262 231 C CA 0.364 59.382 59.018 -0.000 0.000 1.733 231 C CB -1.365 26.353 27.740 -0.036 0.000 2.010 231 C HN 0.511 nan 8.230 nan 0.000 0.483 232 L N -0.147 121.083 121.223 0.013 0.000 2.141 232 L HA -0.122 4.231 4.340 0.021 0.000 0.209 232 L C 2.499 179.394 176.870 0.041 0.000 1.094 232 L CA 0.742 55.609 54.840 0.046 0.000 0.763 232 L CB -0.573 41.519 42.059 0.055 0.000 0.908 232 L HN 0.291 nan 8.230 nan 0.000 0.437 233 L N -0.374 120.856 121.223 0.012 0.000 2.072 233 L HA -0.154 4.199 4.340 0.021 0.000 0.205 233 L C 2.294 179.174 176.870 0.017 0.000 1.079 233 L CA 1.628 56.471 54.840 0.005 0.000 0.752 233 L CB -0.406 41.650 42.059 -0.005 0.000 0.906 233 L HN 0.099 nan 8.230 nan 0.000 0.436 234 L N -0.826 120.410 121.223 0.022 0.000 1.994 234 L HA -0.180 4.173 4.340 0.021 0.000 0.208 234 L C 1.684 178.568 176.870 0.022 0.000 1.071 234 L CA 1.321 56.174 54.840 0.022 0.000 0.745 234 L CB -0.481 41.593 42.059 0.025 0.000 0.892 234 L HN 0.335 nan 8.230 nan 0.000 0.431 235 M N -1.402 118.214 119.600 0.027 0.000 3.596 235 M HA 0.193 4.686 4.480 0.021 0.000 0.219 235 M C -0.178 176.146 176.300 0.040 0.000 1.471 235 M CA 0.572 55.890 55.300 0.030 0.000 1.644 235 M CB 0.067 32.685 32.600 0.030 0.000 1.083 235 M HN 0.031 nan 8.290 nan 0.000 0.579 236 D N 0.351 120.770 120.400 0.030 0.000 1.756 236 D HA -0.006 4.646 4.640 0.021 0.000 0.648 236 D C 1.327 177.635 176.300 0.014 0.000 0.769 236 D CA 0.255 54.272 54.000 0.028 0.000 1.133 236 D CB 0.335 41.165 40.800 0.049 0.000 1.444 236 D HN 0.467 nan 8.370 nan 0.000 0.482 237 K N 0.430 120.838 120.400 0.012 0.000 2.308 237 K HA 0.106 4.439 4.320 0.021 0.000 0.197 237 K C 1.452 178.056 176.600 0.006 0.000 1.049 237 K CA 0.284 56.574 56.287 0.005 0.000 0.991 237 K CB 0.294 32.796 32.500 0.003 0.000 0.836 237 K HN 0.072 nan 8.250 nan 0.000 0.500 238 R N 0.560 121.066 120.500 0.010 0.000 2.426 238 R HA 0.172 4.525 4.340 0.021 0.000 0.263 238 R C -0.315 175.990 176.300 0.009 0.000 0.961 238 R CA -0.475 55.631 56.100 0.010 0.000 1.086 238 R CB 0.135 30.443 30.300 0.013 0.000 1.186 238 R HN -0.213 nan 8.270 nan 0.000 0.537 239 K N 2.528 122.932 120.400 0.006 0.000 4.918 239 K HA -0.208 4.125 4.320 0.021 0.000 0.303 239 K C -0.563 176.041 176.600 0.007 0.000 0.665 239 K CA 1.464 57.753 56.287 0.004 0.000 0.792 239 K CB -0.851 31.648 32.500 -0.001 0.000 2.088 239 K HN 0.691 nan 8.250 nan 0.000 0.354 240 D N 1.148 121.554 120.400 0.010 0.000 3.775 240 D HA -0.041 4.612 4.640 0.021 0.000 0.128 240 D C -1.686 174.623 176.300 0.016 0.000 0.887 240 D CA -0.300 53.708 54.000 0.012 0.000 1.809 240 D CB 0.198 41.005 40.800 0.012 0.000 0.816 240 D HN 0.151 nan 8.370 nan 0.000 0.842 241 P HA -0.234 nan 4.420 nan 0.000 0.217 241 P C 1.448 178.760 177.300 0.019 0.000 1.151 241 P CA 1.542 64.654 63.100 0.020 0.000 0.849 241 P CB -0.068 31.647 31.700 0.026 0.000 0.787 242 S N 0.045 115.758 115.700 0.022 0.000 2.469 242 S HA -0.100 4.383 4.470 0.021 0.000 0.238 242 S C 2.073 176.688 174.600 0.025 0.000 0.998 242 S CA 1.279 59.495 58.200 0.027 0.000 0.957 242 S CB -1.455 61.764 63.200 0.032 0.000 0.764 242 S HN 0.381 nan 8.310 nan 0.000 0.514 243 S N 0.868 116.581 115.700 0.021 0.000 2.481 243 S HA 0.107 4.590 4.470 0.021 0.000 0.231 243 S C 0.652 175.263 174.600 0.019 0.000 0.996 243 S CA -0.011 58.202 58.200 0.021 0.000 0.942 243 S CB -0.788 62.424 63.200 0.019 0.000 0.768 243 S HN 0.307 nan 8.310 nan 0.000 0.520 244 V N 3.687 123.608 119.914 0.012 0.000 2.425 244 V HA 0.127 4.260 4.120 0.021 0.000 0.276 244 V C 0.177 176.266 176.094 -0.009 0.000 1.017 244 V CA 0.105 62.407 62.300 0.003 0.000 1.062 244 V CB 0.236 32.056 31.823 -0.006 0.000 0.997 244 V HN 0.385 nan 8.190 nan 0.000 0.476 245 D N 5.357 125.760 120.400 0.005 0.000 2.479 245 D HA 0.257 4.909 4.640 0.021 0.000 0.218 245 D C 1.152 177.448 176.300 -0.005 0.000 1.131 245 D CA -0.256 53.752 54.000 0.013 0.000 0.916 245 D CB 0.773 41.599 40.800 0.044 0.000 1.022 245 D HN 0.461 nan 8.370 nan 0.000 0.515 246 I N 2.603 123.106 120.570 -0.110 0.000 2.185 246 I HA -0.315 3.868 4.170 0.021 0.000 0.246 246 I C 2.482 178.627 176.117 0.047 0.000 1.088 246 I CA 1.045 62.257 61.300 -0.147 0.000 1.347 246 I CB -0.136 37.510 38.000 -0.590 0.000 1.041 246 I HN 0.382 nan 8.210 nan 0.000 0.415 247 K N 1.662 122.160 120.400 0.163 0.000 2.063 247 K HA -0.218 4.115 4.320 0.021 0.000 0.208 247 K C 2.050 178.737 176.600 0.145 0.000 1.048 247 K CA 1.606 58.031 56.287 0.230 0.000 0.928 247 K CB 0.007 32.654 32.500 0.246 0.000 0.713 247 K HN 0.314 nan 8.250 nan 0.000 0.442 248 K N 0.214 120.679 120.400 0.108 0.000 2.155 248 K HA -0.039 4.294 4.320 0.021 0.000 0.203 248 K C 2.033 178.692 176.600 0.099 0.000 1.052 248 K CA 0.934 57.276 56.287 0.091 0.000 0.948 248 K CB 0.115 32.659 32.500 0.072 0.000 0.728 248 K HN -0.013 nan 8.250 nan 0.000 0.448 249 V N 1.770 121.738 119.914 0.090 0.000 2.343 249 V HA -0.231 3.902 4.120 0.021 0.000 0.247 249 V C 2.176 178.347 176.094 0.130 0.000 1.051 249 V CA 1.317 63.677 62.300 0.100 0.000 1.036 249 V CB -0.387 31.477 31.823 0.067 0.000 0.654 249 V HN 0.235 nan 8.190 nan 0.000 0.451 250 L N -0.320 120.981 121.223 0.130 0.000 2.046 250 L HA -0.135 4.218 4.340 0.021 0.000 0.208 250 L C 2.190 179.156 176.870 0.159 0.000 1.077 250 L CA 1.841 56.771 54.840 0.151 0.000 0.747 250 L CB -0.568 41.596 42.059 0.175 0.000 0.896 250 L HN 0.200 nan 8.230 nan 0.000 0.432 251 L N -0.728 120.578 121.223 0.140 0.000 2.083 251 L HA -0.204 4.149 4.340 0.021 0.000 0.209 251 L C 2.571 179.529 176.870 0.148 0.000 1.083 251 L CA 1.374 56.289 54.840 0.126 0.000 0.752 251 L CB -0.556 41.559 42.059 0.093 0.000 0.899 251 L HN 0.337 nan 8.230 nan 0.000 0.433 252 E N 0.544 120.841 120.200 0.162 0.000 2.058 252 E HA -0.245 4.118 4.350 0.021 0.000 0.194 252 E C 2.221 179.014 176.600 0.322 0.000 0.997 252 E CA 1.720 58.244 56.400 0.207 0.000 0.801 252 E CB -0.166 29.663 29.700 0.215 0.000 0.746 252 E HN 0.307 nan 8.360 nan 0.000 0.450 253 M N 0.033 119.828 119.600 0.324 0.000 2.086 253 M HA -0.118 4.374 4.480 0.021 0.000 0.261 253 M C 2.049 178.587 176.300 0.396 0.000 1.067 253 M CA 1.526 57.067 55.300 0.402 0.000 1.116 253 M CB -0.285 32.461 32.600 0.244 0.000 1.348 253 M HN 0.042 nan 8.290 nan 0.000 0.407 254 R N 0.651 121.321 120.500 0.283 0.000 2.377 254 R HA -0.086 4.266 4.340 0.021 0.000 0.207 254 R C 1.554 178.116 176.300 0.437 0.000 1.075 254 R CA 0.755 57.033 56.100 0.297 0.000 1.035 254 R CB -0.514 29.916 30.300 0.215 0.000 0.857 254 R HN 0.515 nan 8.270 nan 0.000 0.475 255 K N -0.235 120.354 120.400 0.315 0.000 2.296 255 K HA -0.005 4.328 4.320 0.021 0.000 0.200 255 K C 1.162 177.936 176.600 0.291 0.000 1.048 255 K CA 0.974 57.405 56.287 0.240 0.000 0.966 255 K CB 0.105 32.480 32.500 -0.209 0.000 0.754 255 K HN 0.135 nan 8.250 nan 0.000 0.466 256 F N 0.002 120.267 119.950 0.525 0.000 2.717 256 F HA 0.228 4.768 4.527 0.021 0.000 0.295 256 F C 0.701 176.624 175.800 0.206 0.000 1.117 256 F CA -0.334 57.889 58.000 0.372 0.000 1.361 256 F CB 0.603 39.729 39.000 0.210 0.000 1.112 256 F HN -0.213 nan 8.300 nan 0.000 0.594 257 R N 1.005 121.661 120.500 0.259 0.000 2.579 257 R HA 0.383 4.736 4.340 0.021 0.000 0.260 257 R C -0.875 175.311 176.300 -0.190 0.000 1.103 257 R CA -0.714 55.254 56.100 -0.220 0.000 0.942 257 R CB 1.420 31.688 30.300 -0.053 0.000 1.251 257 R HN 0.115 nan 8.270 nan 0.000 0.450 258 M N 1.714 121.032 119.600 -0.470 0.000 2.202 258 M HA 0.439 4.932 4.480 0.021 0.000 0.316 258 M C 0.968 177.261 176.300 -0.012 0.000 1.138 258 M CA 0.998 56.227 55.300 -0.118 0.000 1.151 258 M CB 0.740 33.266 32.600 -0.123 0.000 1.422 258 M HN 0.778 nan 8.290 nan 0.000 0.471 259 G N 1.556 110.390 108.800 0.056 0.000 2.233 259 G HA2 -0.228 3.744 3.960 0.021 0.000 0.270 259 G HA3 -0.228 3.744 3.960 0.021 0.000 0.270 259 G C -0.054 174.903 174.900 0.096 0.000 1.011 259 G CA 0.296 45.442 45.100 0.077 0.000 0.762 259 G HN 0.758 nan 8.290 nan 0.000 0.511 260 L N 0.660 121.941 121.223 0.097 0.000 2.562 260 L HA 0.268 4.621 4.340 0.021 0.000 0.271 260 L C 0.803 177.761 176.870 0.147 0.000 1.167 260 L CA -0.149 54.748 54.840 0.096 0.000 0.917 260 L CB -0.013 42.109 42.059 0.105 0.000 1.187 260 L HN 0.265 nan 8.230 nan 0.000 0.482 261 I N 3.298 123.937 120.570 0.114 0.000 7.624 261 I HA -0.191 3.992 4.170 0.021 0.000 0.126 261 I C 0.575 176.805 176.117 0.190 0.000 1.843 261 I CA 0.216 61.593 61.300 0.129 0.000 2.037 261 I CB -0.566 37.555 38.000 0.201 0.000 3.685 261 I HN 0.836 nan 8.210 nan 0.000 0.169 262 Q N 2.512 122.365 119.800 0.088 0.000 2.319 262 Q HA 0.160 4.513 4.340 0.021 0.000 0.209 262 Q C 0.929 176.911 176.000 -0.029 0.000 0.884 262 Q CA 1.027 56.934 55.803 0.173 0.000 0.938 262 Q CB 1.277 30.183 28.738 0.279 0.000 1.098 262 Q HN 0.881 nan 8.270 nan 0.000 0.517 263 T N -4.728 109.605 114.554 -0.367 0.000 2.903 263 T HA 0.646 5.009 4.350 0.021 0.000 0.299 263 T C 0.771 174.942 174.700 -0.882 0.000 1.093 263 T CA -0.209 61.575 62.100 -0.527 0.000 1.002 263 T CB 1.821 70.585 68.868 -0.173 0.000 1.127 263 T HN -0.081 nan 8.240 nan 0.000 0.488 264 A N 0.845 123.255 122.820 -0.684 0.000 1.972 264 A HA -0.032 4.301 4.320 0.021 0.000 0.219 264 A C 1.901 179.347 177.584 -0.229 0.000 1.169 264 A CA 1.913 53.745 52.037 -0.341 0.000 0.635 264 A CB -1.028 17.977 19.000 0.009 0.000 0.810 264 A HN 0.917 nan 8.150 nan 0.000 0.446 265 D N -0.572 119.696 120.400 -0.220 0.000 2.144 265 D HA -0.112 4.541 4.640 0.021 0.000 0.200 265 D C 2.164 178.360 176.300 -0.174 0.000 0.978 265 D CA 1.229 55.107 54.000 -0.204 0.000 0.833 265 D CB -0.173 40.550 40.800 -0.128 0.000 0.961 265 D HN 0.595 nan 8.370 nan 0.000 0.470 266 Q N -0.548 119.170 119.800 -0.138 0.000 2.172 266 Q HA -0.083 4.270 4.340 0.021 0.000 0.200 266 Q C 2.044 178.041 176.000 -0.006 0.000 0.964 266 Q CA 0.453 56.239 55.803 -0.027 0.000 0.855 266 Q CB 0.048 28.783 28.738 -0.006 0.000 0.918 266 Q HN 0.254 nan 8.270 nan 0.000 0.444 267 L N 0.977 122.146 121.223 -0.090 0.000 2.027 267 L HA -0.154 4.199 4.340 0.021 0.000 0.206 267 L C 2.368 179.165 176.870 -0.122 0.000 1.074 267 L CA 1.764 56.628 54.840 0.040 0.000 0.745 267 L CB -0.371 41.778 42.059 0.150 0.000 0.898 267 L HN 0.021 nan 8.230 nan 0.000 0.433 268 R N -1.471 118.671 120.500 -0.597 0.000 2.081 268 R HA -0.239 4.114 4.340 0.021 0.000 0.235 268 R C 2.355 178.407 176.300 -0.413 0.000 1.131 268 R CA 1.899 57.201 56.100 -1.331 0.000 0.960 268 R CB -0.607 28.666 30.300 -1.713 0.000 0.856 268 R HN 0.422 nan 8.270 nan 0.000 0.436 269 F N 1.210 120.957 119.950 -0.337 0.000 2.134 269 F HA -0.155 4.382 4.527 0.016 0.000 0.299 269 F C 2.200 177.878 175.800 -0.202 0.000 1.097 269 F CA 1.799 59.645 58.000 -0.256 0.000 1.264 269 F CB -0.277 38.546 39.000 -0.296 0.000 1.001 269 F HN -0.017 nan 8.300 nan 0.000 0.479 270 S N -0.511 115.156 115.700 -0.056 0.000 2.370 270 S HA -0.242 4.241 4.470 0.021 0.000 0.226 270 S C 1.775 176.345 174.600 -0.050 0.000 1.033 270 S CA 1.606 59.767 58.200 -0.066 0.000 1.011 270 S CB -0.712 62.558 63.200 0.117 0.000 0.852 270 S HN 0.460 nan 8.310 nan 0.000 0.457 271 Y N 1.396 121.642 120.300 -0.090 0.000 2.200 271 Y HA 0.044 4.607 4.550 0.022 0.000 0.290 271 Y C 2.160 177.954 175.900 -0.177 0.000 1.137 271 Y CA 0.344 58.478 58.100 0.057 0.000 1.163 271 Y CB -0.629 38.113 38.460 0.471 0.000 0.988 271 Y HN 0.155 nan 8.280 nan 0.000 0.518 272 L N -1.038 120.055 121.223 -0.218 0.000 2.017 272 L HA -0.273 4.080 4.340 0.021 0.000 0.208 272 L C 2.604 179.151 176.870 -0.537 0.000 1.073 272 L CA 1.342 55.843 54.840 -0.565 0.000 0.745 272 L CB -0.760 40.937 42.059 -0.603 0.000 0.894 272 L HN 0.243 nan 8.230 nan 0.000 0.432 273 A N -0.816 121.571 122.820 -0.721 0.000 1.933 273 A HA -0.149 4.184 4.320 0.021 0.000 0.218 273 A C 2.247 179.665 177.584 -0.277 0.000 1.175 273 A CA 1.712 53.394 52.037 -0.592 0.000 0.628 273 A CB -0.705 17.831 19.000 -0.773 0.000 0.814 273 A HN 0.242 nan 8.150 nan 0.000 0.444 274 V N 0.043 119.829 119.914 -0.215 0.000 2.379 274 V HA -0.223 3.910 4.120 0.021 0.000 0.245 274 V C 2.407 178.461 176.094 -0.067 0.000 1.044 274 V CA 1.835 64.073 62.300 -0.103 0.000 1.036 274 V CB -0.607 31.146 31.823 -0.117 0.000 0.664 274 V HN 0.562 nan 8.190 nan 0.000 0.453 275 I N 0.099 120.606 120.570 -0.105 0.000 2.179 275 I HA -0.251 3.932 4.170 0.021 0.000 0.242 275 I C 2.645 178.740 176.117 -0.036 0.000 1.088 275 I CA 1.881 63.138 61.300 -0.071 0.000 1.357 275 I CB -0.292 37.624 38.000 -0.141 0.000 1.051 275 I HN 0.365 nan 8.210 nan 0.000 0.409 276 E N 1.442 121.590 120.200 -0.086 0.000 2.031 276 E HA -0.181 4.182 4.350 0.021 0.000 0.193 276 E C 2.145 178.855 176.600 0.185 0.000 0.994 276 E CA 1.839 58.248 56.400 0.015 0.000 0.800 276 E CB -0.701 28.940 29.700 -0.099 0.000 0.752 276 E HN 0.379 nan 8.360 nan 0.000 0.447 277 G N -0.051 108.791 108.800 0.070 0.000 2.479 277 G HA2 -0.215 3.758 3.960 0.021 0.000 0.220 277 G HA3 -0.215 3.758 3.960 0.021 0.000 0.220 277 G C 1.625 176.748 174.900 0.372 0.000 1.115 277 G CA 0.964 46.204 45.100 0.234 0.000 0.757 277 G HN 0.450 nan 8.290 nan 0.000 0.560 278 A N 1.029 123.978 122.820 0.215 0.000 1.972 278 A HA -0.007 4.326 4.320 0.021 0.000 0.219 278 A C 2.261 179.959 177.584 0.190 0.000 1.169 278 A CA 1.781 53.925 52.037 0.179 0.000 0.635 278 A CB -0.319 18.735 19.000 0.091 0.000 0.810 278 A HN 0.403 nan 8.150 nan 0.000 0.446 279 K N -1.528 118.993 120.400 0.202 0.000 2.218 279 K HA -0.182 4.151 4.320 0.021 0.000 0.205 279 K C 1.663 178.348 176.600 0.142 0.000 1.046 279 K CA 1.619 57.990 56.287 0.140 0.000 0.933 279 K CB -0.342 32.234 32.500 0.127 0.000 0.728 279 K HN 0.571 nan 8.250 nan 0.000 0.454 280 F N 1.466 121.483 119.950 0.112 0.000 2.128 280 F HA -0.116 4.423 4.527 0.020 0.000 0.295 280 F C 1.799 177.661 175.800 0.102 0.000 1.100 280 F CA 0.985 59.032 58.000 0.079 0.000 1.260 280 F CB -0.138 38.992 39.000 0.218 0.000 1.009 280 F HN -0.202 nan 8.300 nan 0.000 0.476 281 I N 1.113 121.773 120.570 0.151 0.000 2.208 281 I HA -0.278 3.905 4.170 0.021 0.000 0.245 281 I C 1.764 177.826 176.117 -0.090 0.000 1.097 281 I CA 1.624 62.929 61.300 0.007 0.000 1.363 281 I CB -0.830 37.242 38.000 0.121 0.000 1.051 281 I HN 0.240 nan 8.210 nan 0.000 0.413 282 M N -0.277 119.299 119.600 -0.041 0.000 3.462 282 M HA 0.588 5.080 4.480 0.021 0.000 0.219 282 M C 0.570 176.824 176.300 -0.077 0.000 1.207 282 M CA -0.075 55.195 55.300 -0.050 0.000 1.284 282 M CB -0.458 32.136 32.600 -0.010 0.000 1.160 282 M HN 0.173 nan 8.290 nan 0.000 0.598 283 G N 0.689 109.402 108.800 -0.145 0.000 2.615 283 G HA2 -0.205 3.768 3.960 0.021 0.000 0.218 283 G HA3 -0.205 3.768 3.960 0.021 0.000 0.218 283 G C -0.562 174.251 174.900 -0.146 0.000 1.339 283 G CA -0.131 44.884 45.100 -0.142 0.000 0.884 283 G HN 0.943 nan 8.290 nan 0.000 0.559 284 D N -1.219 119.116 120.400 -0.107 0.000 4.201 284 D HA -0.088 4.565 4.640 0.021 0.000 0.238 284 D C 0.374 176.609 176.300 -0.108 0.000 1.070 284 D CA 1.367 55.308 54.000 -0.097 0.000 1.208 284 D CB -1.148 39.603 40.800 -0.082 0.000 0.825 284 D HN 1.123 nan 8.370 nan 0.000 0.404 285 S N 1.783 117.428 115.700 -0.092 0.000 3.266 285 S HA 0.321 4.804 4.470 0.021 0.000 0.209 285 S C 1.129 175.685 174.600 -0.074 0.000 1.409 285 S CA 0.273 58.440 58.200 -0.055 0.000 1.179 285 S CB 0.333 63.508 63.200 -0.041 0.000 1.218 285 S HN 0.577 nan 8.310 nan 0.000 0.514 286 S N -1.379 114.238 115.700 -0.139 0.000 2.364 286 S HA 0.028 4.511 4.470 0.021 0.000 0.274 286 S C 1.257 175.665 174.600 -0.320 0.000 1.016 286 S CA 0.219 58.313 58.200 -0.175 0.000 1.332 286 S CB -0.493 62.633 63.200 -0.124 0.000 1.056 286 S HN 0.275 nan 8.310 nan 0.000 0.525 287 V N 2.427 122.076 119.914 -0.442 0.000 2.568 287 V HA -0.194 3.939 4.120 0.021 0.000 0.253 287 V C 2.516 177.737 176.094 -1.454 0.000 1.072 287 V CA 2.837 64.662 62.300 -0.792 0.000 1.084 287 V CB -0.530 30.851 31.823 -0.737 0.000 0.676 287 V HN 0.728 nan 8.190 nan 0.000 0.469 288 Q N -0.853 118.241 119.800 -1.177 0.000 2.119 288 Q HA -0.203 4.150 4.340 0.021 0.000 0.201 288 Q C 1.846 177.602 176.000 -0.405 0.000 0.972 288 Q CA 2.016 57.233 55.803 -0.976 0.000 0.847 288 Q CB -0.130 28.246 28.738 -0.604 0.000 0.903 288 Q HN 0.686 nan 8.270 nan 0.000 0.433 289 D N 0.082 120.303 120.400 -0.299 0.000 2.224 289 D HA -0.131 4.522 4.640 0.021 0.000 0.205 289 D C 1.777 178.009 176.300 -0.113 0.000 0.965 289 D CA 0.893 54.813 54.000 -0.133 0.000 0.852 289 D CB 0.078 40.819 40.800 -0.098 0.000 0.947 289 D HN 0.460 nan 8.370 nan 0.000 0.494 290 Q N -0.364 119.302 119.800 -0.223 0.000 2.083 290 Q HA -0.110 4.243 4.340 0.021 0.000 0.198 290 Q C 2.181 178.179 176.000 -0.004 0.000 0.969 290 Q CA 0.774 56.494 55.803 -0.139 0.000 0.838 290 Q CB 0.020 28.631 28.738 -0.212 0.000 0.900 290 Q HN 0.368 nan 8.270 nan 0.000 0.436 291 W N 1.518 122.773 121.300 -0.076 0.000 2.355 291 W HA -0.101 4.570 4.660 0.018 0.000 0.309 291 W C 2.100 178.598 176.519 -0.035 0.000 1.206 291 W CA 0.738 58.036 57.345 -0.078 0.000 1.284 291 W CB -0.882 28.505 29.460 -0.121 0.000 1.145 291 W HN 0.179 nan 8.180 nan 0.000 0.502 292 K N 0.535 121.070 120.400 0.225 0.000 2.063 292 K HA -0.211 4.121 4.320 0.021 0.000 0.208 292 K C 1.942 178.630 176.600 0.148 0.000 1.048 292 K CA 1.577 57.978 56.287 0.191 0.000 0.928 292 K CB -0.195 32.389 32.500 0.140 0.000 0.713 292 K HN -0.126 nan 8.250 nan 0.000 0.442 293 E N 0.905 121.165 120.200 0.099 0.000 2.017 293 E HA -0.169 4.194 4.350 0.021 0.000 0.193 293 E C 2.125 178.772 176.600 0.078 0.000 0.997 293 E CA 1.261 57.720 56.400 0.099 0.000 0.804 293 E CB -0.173 29.564 29.700 0.062 0.000 0.757 293 E HN 0.363 nan 8.360 nan 0.000 0.448 294 L N 1.084 122.300 121.223 -0.013 0.000 2.141 294 L HA -0.152 4.201 4.340 0.021 0.000 0.209 294 L C 2.590 179.102 176.870 -0.596 0.000 1.094 294 L CA 1.330 56.028 54.840 -0.236 0.000 0.763 294 L CB -0.601 41.415 42.059 -0.072 0.000 0.908 294 L HN 0.117 nan 8.230 nan 0.000 0.437 295 S N -1.520 114.043 115.700 -0.227 0.000 2.474 295 S HA -0.210 4.272 4.470 0.021 0.000 0.235 295 S C 0.709 175.256 174.600 -0.088 0.000 0.997 295 S CA 0.571 58.649 58.200 -0.202 0.000 0.949 295 S CB -0.690 62.567 63.200 0.096 0.000 0.766 295 S HN 0.649 nan 8.310 nan 0.000 0.517 296 H N 1.416 120.564 119.070 0.130 0.000 2.713 296 H HA -0.172 4.395 4.556 0.018 0.000 0.311 296 H C 1.184 176.624 175.328 0.187 0.000 1.175 296 H CA 0.628 56.747 56.048 0.119 0.000 1.143 296 H CB -1.950 27.850 29.762 0.064 0.000 1.434 296 H HN 0.883 nan 8.280 nan 0.000 0.418 297 E N 0.224 120.645 120.200 0.369 0.000 2.153 297 E HA -0.133 4.230 4.350 0.021 0.000 0.194 297 E C 0.578 177.240 176.600 0.103 0.000 0.988 297 E CA 1.112 57.690 56.400 0.297 0.000 0.811 297 E CB 0.241 30.113 29.700 0.286 0.000 0.746 297 E HN 0.487 nan 8.360 nan 0.000 0.466 298 D N 0.000 120.467 120.400 0.112 0.000 6.856 298 D HA 0.000 4.653 4.640 0.021 0.000 0.175 298 D CA 0.000 54.032 54.000 0.052 0.000 0.868 298 D CB 0.000 40.836 40.800 0.060 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683