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 2hxf_1_C DATA FIRST_RESID 3 DATA SEQUENCE GASVKVAVRV RPFNSREMSR DSKCIIQMSG STTTIVNPKQ PKETPKSFSF DATA SEQUENCE DYSYWSHTSP EDINYASQKQ VYRDIGEEML QHAFEGYNVC IFAYGQTGAG DATA SEQUENCE KSYTMMGKQE KDQQGIIPQL CEDLFSRIND TTNDNMSYSV EVSYMEIYCE DATA SEQUENCE RVRDLLNPKN KGNLRVREHP LLGPYVEDLS KLAVTSYNDI QDLMDSGNKA DATA SEQUENCE RTVXXXXXXX TSSRSHAVFN IIFTQKRHDA ETNITTEKVS KISLVDLAGS DATA SEQUENCE EXXXXXXXXX XXXXXXANIN KSLTTLGKVI SALAEMXXXX XXXXXXXXXX DATA SEQUENCE FIPYRDSVLT WLLRENLGGN SRTAMVAALS PADINYDETL STLRYADRAK DATA SEQUENCE QIRNTVSVNL 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.884 174.900 -0.027 0.000 0.946 3 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 4 A N 1.770 124.565 122.820 -0.042 0.000 2.375 4 A HA 0.867 5.187 4.320 0.000 0.000 0.295 4 A C 0.332 177.894 177.584 -0.037 0.000 1.066 4 A CA -0.079 51.917 52.037 -0.069 0.000 0.722 4 A CB 1.202 20.107 19.000 -0.159 0.000 1.206 4 A HN 1.882 nan 8.150 nan 0.000 0.435 5 S N 1.108 116.796 115.700 -0.020 0.000 2.585 5 S HA 0.477 4.947 4.470 0.000 0.000 0.273 5 S C 0.236 174.845 174.600 0.015 0.000 1.339 5 S CA -0.593 57.609 58.200 0.003 0.000 1.028 5 S CB 1.054 64.256 63.200 0.003 0.000 0.906 5 S HN 0.865 nan 8.310 nan 0.000 0.528 6 V N 3.486 123.426 119.914 0.042 0.000 2.479 6 V HA 0.123 4.243 4.120 0.000 0.000 0.281 6 V C 0.647 176.778 176.094 0.061 0.000 1.031 6 V CA -0.229 62.112 62.300 0.068 0.000 1.038 6 V CB -0.036 31.852 31.823 0.107 0.000 0.981 6 V HN 0.718 nan 8.190 nan 0.000 0.478 7 K N 4.098 124.544 120.400 0.076 0.000 2.298 7 K HA 0.450 4.770 4.320 0.000 0.000 0.280 7 K C -0.571 176.084 176.600 0.092 0.000 1.032 7 K CA -0.175 56.171 56.287 0.098 0.000 0.958 7 K CB 1.561 34.190 32.500 0.214 0.000 0.978 7 K HN 0.426 nan 8.250 nan 0.000 0.472 8 V N 1.561 121.521 119.914 0.075 0.000 2.577 8 V HA 0.558 4.678 4.120 0.000 0.000 0.303 8 V C -0.429 175.698 176.094 0.054 0.000 1.042 8 V CA -1.054 61.271 62.300 0.042 0.000 0.872 8 V CB 1.732 33.601 31.823 0.077 0.000 0.998 8 V HN 0.862 nan 8.190 nan 0.000 0.423 9 A N 4.160 126.991 122.820 0.017 0.000 2.374 9 A HA 0.989 5.309 4.320 0.000 0.000 0.317 9 A C -0.644 176.808 177.584 -0.220 0.000 1.094 9 A CA -0.657 51.379 52.037 -0.002 0.000 0.765 9 A CB 2.058 21.172 19.000 0.189 0.000 1.268 9 A HN 1.451 nan 8.150 nan 0.000 0.438 10 V N -0.642 119.102 119.914 -0.283 0.000 2.680 10 V HA 0.901 5.021 4.120 0.000 0.000 0.309 10 V C -0.379 175.685 176.094 -0.051 0.000 1.052 10 V CA -0.900 61.238 62.300 -0.270 0.000 0.908 10 V CB 1.617 33.181 31.823 -0.432 0.000 1.001 10 V HN 1.038 nan 8.190 nan 0.000 0.431 11 R N 2.345 122.850 120.500 0.009 0.000 2.514 11 R HA 0.739 5.079 4.340 0.000 0.000 0.296 11 R C -2.087 174.213 176.300 -0.000 0.000 1.012 11 R CA -0.510 55.639 56.100 0.082 0.000 0.897 11 R CB 2.314 32.698 30.300 0.139 0.000 1.184 11 R HN 0.838 nan 8.270 nan 0.000 0.440 12 V N 5.788 125.686 119.914 -0.028 0.000 2.427 12 V HA 0.526 4.646 4.120 0.000 0.000 0.286 12 V C -0.205 175.770 176.094 -0.198 0.000 1.034 12 V CA -0.563 61.670 62.300 -0.112 0.000 0.893 12 V CB 1.287 33.038 31.823 -0.120 0.000 0.982 12 V HN 0.879 nan 8.190 nan 0.000 0.452 13 R N 6.276 126.676 120.500 -0.166 0.000 2.606 13 R HA 0.735 5.075 4.340 0.000 0.000 0.249 13 R C -2.685 173.538 176.300 -0.129 0.000 1.127 13 R CA -1.914 54.084 56.100 -0.171 0.000 1.133 13 R CB 0.218 30.428 30.300 -0.151 0.000 1.243 13 R HN 0.403 nan 8.270 nan 0.000 0.558 14 P HA 0.097 nan 4.420 nan 0.000 0.276 14 P C -0.860 176.388 177.300 -0.087 0.000 1.261 14 P CA -0.380 62.584 63.100 -0.226 0.000 0.800 14 P CB 0.275 31.843 31.700 -0.219 0.000 1.066 15 F N 0.822 120.779 119.950 0.012 0.000 2.553 15 F HA 0.101 4.628 4.527 0.000 0.000 0.356 15 F C 1.509 177.301 175.800 -0.013 0.000 1.142 15 F CA 0.625 58.651 58.000 0.043 0.000 1.322 15 F CB -0.329 38.703 39.000 0.052 0.000 1.126 15 F HN 0.331 nan 8.300 nan 0.000 0.599 16 N N -0.628 118.200 118.700 0.213 0.000 2.530 16 N HA 0.206 4.946 4.740 0.000 0.000 0.283 16 N C 0.722 176.275 175.510 0.073 0.000 1.238 16 N CA -0.284 52.822 53.050 0.093 0.000 0.971 16 N CB 0.280 38.801 38.487 0.057 0.000 1.195 16 N HN 0.420 nan 8.380 nan 0.000 0.583 17 S N -0.735 114.986 115.700 0.035 0.000 2.370 17 S HA -0.218 4.252 4.470 0.000 0.000 0.226 17 S C 1.754 176.358 174.600 0.007 0.000 1.033 17 S CA 1.352 59.562 58.200 0.015 0.000 1.011 17 S CB -0.400 62.805 63.200 0.008 0.000 0.852 17 S HN 0.604 nan 8.310 nan 0.000 0.457 18 R N 0.501 121.010 120.500 0.015 0.000 2.083 18 R HA -0.137 4.203 4.340 0.000 0.000 0.237 18 R C 2.207 178.506 176.300 -0.002 0.000 1.137 18 R CA 2.087 58.192 56.100 0.009 0.000 0.951 18 R CB -0.343 29.969 30.300 0.020 0.000 0.851 18 R HN 0.571 nan 8.270 nan 0.000 0.434 19 E N -0.063 120.146 120.200 0.014 0.000 2.072 19 E HA -0.187 4.163 4.350 0.000 0.000 0.191 19 E C 2.159 178.660 176.600 -0.166 0.000 0.985 19 E CA 1.569 57.954 56.400 -0.026 0.000 0.801 19 E CB -0.094 29.675 29.700 0.115 0.000 0.750 19 E HN 0.371 nan 8.360 nan 0.000 0.452 20 M N 0.544 120.056 119.600 -0.146 0.000 2.159 20 M HA -0.156 4.324 4.480 0.000 0.000 0.263 20 M C 2.286 178.510 176.300 -0.126 0.000 1.063 20 M CA 1.143 56.330 55.300 -0.187 0.000 1.110 20 M CB -0.101 32.448 32.600 -0.086 0.000 1.374 20 M HN 0.003 nan 8.290 nan 0.000 0.411 21 S N -0.087 115.569 115.700 -0.074 0.000 2.442 21 S HA -0.024 4.446 4.470 0.000 0.000 0.236 21 S C 1.494 176.062 174.600 -0.054 0.000 1.007 21 S CA 0.857 59.026 58.200 -0.051 0.000 0.965 21 S CB -0.190 62.992 63.200 -0.029 0.000 0.773 21 S HN 0.408 nan 8.310 nan 0.000 0.504 22 R N 1.183 121.643 120.500 -0.067 0.000 2.427 22 R HA 0.154 4.494 4.340 0.000 0.000 0.262 22 R C -0.675 175.576 176.300 -0.082 0.000 0.943 22 R CA 0.013 56.079 56.100 -0.056 0.000 1.081 22 R CB -0.240 30.038 30.300 -0.037 0.000 1.166 22 R HN 0.233 nan 8.270 nan 0.000 0.534 23 D N 1.486 121.813 120.400 -0.121 0.000 2.708 23 D HA -0.128 4.512 4.640 0.000 0.000 0.236 23 D C -0.723 175.470 176.300 -0.178 0.000 1.146 23 D CA 0.940 54.852 54.000 -0.146 0.000 0.662 23 D CB -0.960 39.791 40.800 -0.081 0.000 1.059 23 D HN 0.076 nan 8.370 nan 0.000 0.428 24 S N 0.216 115.753 115.700 -0.272 0.000 2.560 24 S HA 0.105 4.576 4.470 0.000 0.000 0.284 24 S C 0.873 175.330 174.600 -0.239 0.000 1.327 24 S CA -0.023 58.041 58.200 -0.226 0.000 1.055 24 S CB 1.596 64.679 63.200 -0.196 0.000 0.868 24 S HN 0.099 nan 8.310 nan 0.000 0.506 25 K N 0.698 121.119 120.400 0.037 0.000 2.123 25 K HA 0.357 4.677 4.320 0.000 0.000 0.248 25 K C -0.423 176.413 176.600 0.394 0.000 0.969 25 K CA -0.641 55.763 56.287 0.194 0.000 0.882 25 K CB 1.357 33.934 32.500 0.128 0.000 1.080 25 K HN 0.631 nan 8.250 nan 0.000 0.441 26 C N 3.664 123.240 119.300 0.461 0.000 2.499 26 C HA 0.329 4.789 4.460 0.000 0.000 0.386 26 C C 1.497 176.586 174.990 0.166 0.000 1.293 26 C CA -0.517 58.654 59.018 0.254 0.000 1.884 26 C CB -1.603 26.191 27.740 0.090 0.000 2.509 26 C HN 0.869 nan 8.230 nan 0.000 0.566 27 I N 4.372 125.024 120.570 0.136 0.000 4.082 27 I HA 0.434 4.605 4.170 0.000 0.000 0.337 27 I C -0.244 175.956 176.117 0.139 0.000 1.352 27 I CA 0.067 61.455 61.300 0.147 0.000 1.097 27 I CB -0.242 37.873 38.000 0.191 0.000 1.048 27 I HN 0.305 nan 8.210 nan 0.000 0.393 28 I N 2.333 122.967 120.570 0.107 0.000 2.377 28 I HA 0.431 4.601 4.170 0.000 0.000 0.293 28 I C -0.362 175.865 176.117 0.184 0.000 0.987 28 I CA 0.005 61.387 61.300 0.135 0.000 1.185 28 I CB 1.476 39.535 38.000 0.098 0.000 1.341 28 I HN 0.336 nan 8.210 nan 0.000 0.455 29 Q N 6.382 126.260 119.800 0.131 0.000 2.356 29 Q HA 0.684 5.024 4.340 0.000 0.000 0.270 29 Q C -1.621 174.380 176.000 0.002 0.000 1.058 29 Q CA -0.672 55.140 55.803 0.015 0.000 0.802 29 Q CB 2.653 31.390 28.738 -0.003 0.000 1.303 29 Q HN 0.592 nan 8.270 nan 0.000 0.444 30 M N 1.790 121.300 119.600 -0.150 0.000 2.393 30 M HA 0.439 4.919 4.480 0.000 0.000 0.299 30 M C -1.222 174.986 176.300 -0.153 0.000 1.103 30 M CA -0.678 54.578 55.300 -0.073 0.000 0.910 30 M CB 2.592 35.222 32.600 0.049 0.000 1.659 30 M HN 0.534 nan 8.290 nan 0.000 0.445 31 S N 1.838 117.495 115.700 -0.071 0.000 2.680 31 S HA 0.696 5.166 4.470 0.000 0.000 0.262 31 S C 0.002 174.579 174.600 -0.037 0.000 1.138 31 S CA 0.493 58.647 58.200 -0.076 0.000 1.072 31 S CB 0.805 63.960 63.200 -0.074 0.000 1.097 31 S HN 1.174 nan 8.310 nan 0.000 0.468 32 G N 3.930 112.713 108.800 -0.029 0.000 2.561 32 G HA2 -0.302 3.658 3.960 0.000 0.000 0.289 32 G HA3 -0.302 3.658 3.960 0.000 0.000 0.289 32 G C 0.854 175.751 174.900 -0.005 0.000 1.169 32 G CA 0.726 45.816 45.100 -0.015 0.000 0.980 32 G HN 1.907 nan 8.290 nan 0.000 0.550 33 S N -0.621 115.071 115.700 -0.013 0.000 2.597 33 S HA 0.482 4.952 4.470 0.000 0.000 0.224 33 S C 0.629 175.241 174.600 0.021 0.000 0.955 33 S CA 1.157 59.355 58.200 -0.004 0.000 0.933 33 S CB 0.394 63.569 63.200 -0.041 0.000 0.788 33 S HN 0.917 nan 8.310 nan 0.000 0.488 34 T N 2.742 117.306 114.554 0.016 0.000 2.767 34 T HA 0.492 4.842 4.350 0.000 0.000 0.284 34 T C -0.602 174.151 174.700 0.089 0.000 0.973 34 T CA -0.143 61.973 62.100 0.026 0.000 0.996 34 T CB 1.519 70.378 68.868 -0.015 0.000 0.927 34 T HN 0.160 nan 8.240 nan 0.000 0.456 35 T N 3.490 118.150 114.554 0.176 0.000 2.792 35 T HA 0.529 4.879 4.350 0.000 0.000 0.280 35 T C -0.170 174.681 174.700 0.251 0.000 0.990 35 T CA -0.507 61.729 62.100 0.226 0.000 0.960 35 T CB 1.210 70.272 68.868 0.324 0.000 0.939 35 T HN 0.501 nan 8.240 nan 0.000 0.439 36 T N 3.756 118.419 114.554 0.182 0.000 2.829 36 T HA 0.641 4.991 4.350 0.000 0.000 0.280 36 T C -0.596 174.223 174.700 0.197 0.000 0.999 36 T CA -0.543 61.667 62.100 0.183 0.000 0.983 36 T CB 1.158 70.084 68.868 0.096 0.000 0.968 36 T HN 0.547 nan 8.240 nan 0.000 0.446 37 I N 2.994 123.712 120.570 0.247 0.000 2.406 37 I HA 0.604 4.774 4.170 0.000 0.000 0.290 37 I C -0.956 175.328 176.117 0.279 0.000 0.999 37 I CA -0.885 60.565 61.300 0.250 0.000 1.124 37 I CB 1.048 39.194 38.000 0.244 0.000 1.289 37 I HN 0.317 nan 8.210 nan 0.000 0.441 38 V N 7.153 127.211 119.914 0.241 0.000 2.465 38 V HA 0.280 4.400 4.120 0.000 0.000 0.279 38 V C -0.001 176.180 176.094 0.145 0.000 1.045 38 V CA -0.528 61.873 62.300 0.169 0.000 0.938 38 V CB 1.557 33.443 31.823 0.106 0.000 0.986 38 V HN 0.756 nan 8.190 nan 0.000 0.467 39 N N 7.911 126.579 118.700 -0.053 0.000 2.426 39 N HA 0.323 5.063 4.740 0.000 0.000 0.257 39 N C -1.319 174.004 175.510 -0.312 0.000 1.002 39 N CA -2.205 50.512 53.050 -0.555 0.000 0.942 39 N CB 1.881 39.893 38.487 -0.792 0.000 1.112 39 N HN 0.272 nan 8.380 nan 0.000 0.499 40 P HA -0.140 nan 4.420 nan 0.000 0.220 40 P C 0.725 177.953 177.300 -0.119 0.000 1.148 40 P CA 1.200 64.236 63.100 -0.107 0.000 0.803 40 P CB 0.619 32.297 31.700 -0.036 0.000 0.782 41 K N -0.734 119.551 120.400 -0.191 0.000 2.062 41 K HA -0.038 4.282 4.320 0.000 0.000 0.205 41 K C 1.045 177.582 176.600 -0.106 0.000 1.051 41 K CA 0.951 57.159 56.287 -0.132 0.000 0.941 41 K CB 0.101 32.512 32.500 -0.149 0.000 0.719 41 K HN 0.131 nan 8.250 nan 0.000 0.440 42 Q N -0.362 119.354 119.800 -0.139 0.000 2.831 42 Q HA 0.166 4.506 4.340 0.000 0.000 0.366 42 Q C -2.321 173.635 176.000 -0.072 0.000 0.899 42 Q CA -1.512 54.240 55.803 -0.085 0.000 0.987 42 Q CB 1.367 30.060 28.738 -0.075 0.000 1.382 42 Q HN 0.057 nan 8.270 nan 0.000 0.403 43 P HA -0.189 nan 4.420 nan 0.000 0.217 43 P C 0.634 177.924 177.300 -0.018 0.000 1.148 43 P CA 1.500 64.580 63.100 -0.033 0.000 0.834 43 P CB 0.367 32.055 31.700 -0.021 0.000 0.783 44 K N -1.201 119.189 120.400 -0.017 0.000 2.417 44 K HA 0.088 4.408 4.320 0.000 0.000 0.196 44 K C 0.604 177.200 176.600 -0.008 0.000 1.023 44 K CA -0.014 56.268 56.287 -0.009 0.000 1.122 44 K CB 0.135 32.631 32.500 -0.008 0.000 0.850 44 K HN 0.248 nan 8.250 nan 0.000 0.521 45 E N 0.823 121.017 120.200 -0.011 0.000 2.318 45 E HA 0.086 4.437 4.350 0.000 0.000 0.265 45 E C -0.684 175.919 176.600 0.005 0.000 1.069 45 E CA -0.271 56.127 56.400 -0.003 0.000 0.893 45 E CB 0.939 30.637 29.700 -0.005 0.000 1.076 45 E HN -0.036 nan 8.360 nan 0.000 0.414 46 T N 4.271 118.829 114.554 0.008 0.000 2.853 46 T HA 0.164 4.514 4.350 0.000 0.000 0.298 46 T C -2.204 172.513 174.700 0.027 0.000 0.978 46 T CA -1.134 60.971 62.100 0.009 0.000 1.152 46 T CB 0.426 69.292 68.868 -0.004 0.000 0.914 46 T HN 0.291 nan 8.240 nan 0.000 0.539 47 P HA 0.176 nan 4.420 nan 0.000 0.268 47 P C -0.258 177.077 177.300 0.058 0.000 1.205 47 P CA -0.314 62.828 63.100 0.071 0.000 0.771 47 P CB 0.470 32.209 31.700 0.064 0.000 0.858 48 K N 1.543 122.012 120.400 0.115 0.000 2.234 48 K HA 0.443 4.763 4.320 0.000 0.000 0.282 48 K C -0.162 176.447 176.600 0.015 0.000 1.039 48 K CA -0.312 55.994 56.287 0.033 0.000 0.928 48 K CB 0.806 33.393 32.500 0.145 0.000 1.039 48 K HN 0.354 nan 8.250 nan 0.000 0.470 49 S N 2.285 117.842 115.700 -0.239 0.000 2.503 49 S HA 0.613 5.083 4.470 0.000 0.000 0.301 49 S C -0.968 173.320 174.600 -0.520 0.000 1.087 49 S CA -0.739 57.355 58.200 -0.176 0.000 1.042 49 S CB 0.507 63.631 63.200 -0.127 0.000 1.043 49 S HN 0.344 nan 8.310 nan 0.000 0.489 50 F N 0.635 120.521 119.950 -0.108 0.000 2.576 50 F HA 0.529 5.056 4.527 0.000 0.000 0.313 50 F C 0.292 175.807 175.800 -0.475 0.000 1.078 50 F CA -0.753 57.057 58.000 -0.317 0.000 0.921 50 F CB 2.079 40.912 39.000 -0.279 0.000 1.232 50 F HN 0.360 nan 8.300 nan 0.000 0.459 51 S N 2.048 117.429 115.700 -0.533 0.000 2.473 51 S HA 0.795 5.265 4.470 0.000 0.000 0.307 51 S C -1.303 172.862 174.600 -0.725 0.000 1.094 51 S CA -0.574 57.362 58.200 -0.440 0.000 1.070 51 S CB 1.012 64.056 63.200 -0.261 0.000 1.019 51 S HN 0.364 nan 8.310 nan 0.000 0.480 52 F N 0.415 120.344 119.950 -0.036 0.000 2.650 52 F HA 0.413 4.940 4.527 0.000 0.000 0.320 52 F C 1.188 176.872 175.800 -0.194 0.000 1.091 52 F CA -1.158 56.788 58.000 -0.089 0.000 0.962 52 F CB 0.944 39.903 39.000 -0.068 0.000 1.363 52 F HN 0.414 nan 8.300 nan 0.000 0.482 53 D N -0.099 120.250 120.400 -0.086 0.000 2.117 53 D HA -0.132 4.508 4.640 0.000 0.000 0.198 53 D C -0.528 175.323 176.300 -0.748 0.000 0.982 53 D CA 2.066 55.752 54.000 -0.523 0.000 0.828 53 D CB 0.055 40.377 40.800 -0.796 0.000 0.967 53 D HN 0.258 nan 8.370 nan 0.000 0.464 54 Y N -0.691 119.559 120.300 -0.084 0.000 2.492 54 Y HA 0.393 4.943 4.550 0.000 0.000 0.346 54 Y C -0.390 175.261 175.900 -0.416 0.000 0.997 54 Y CA -1.020 56.885 58.100 -0.324 0.000 1.025 54 Y CB 2.186 40.351 38.460 -0.491 0.000 1.263 54 Y HN -0.390 nan 8.280 nan 0.000 0.454 55 S N 2.328 117.834 115.700 -0.324 0.000 2.774 55 S HA 0.439 4.909 4.470 0.000 0.000 0.297 55 S C -1.732 172.741 174.600 -0.211 0.000 1.143 55 S CA -0.752 57.332 58.200 -0.193 0.000 1.090 55 S CB 0.021 63.225 63.200 0.008 0.000 1.019 55 S HN 0.412 nan 8.310 nan 0.000 0.482 56 Y N 2.032 122.388 120.300 0.094 0.000 2.434 56 Y HA 0.269 4.819 4.550 0.000 0.000 0.341 56 Y C -0.103 175.840 175.900 0.073 0.000 0.965 56 Y CA -1.326 56.804 58.100 0.050 0.000 1.205 56 Y CB 0.574 39.018 38.460 -0.027 0.000 1.121 56 Y HN 0.755 nan 8.280 nan 0.000 0.507 57 W N 5.009 126.338 121.300 0.049 0.000 2.422 57 W HA 0.283 4.943 4.660 0.000 0.000 0.349 57 W C -0.791 175.641 176.519 -0.146 0.000 1.062 57 W CA -0.135 57.206 57.345 -0.007 0.000 1.497 57 W CB 0.889 30.366 29.460 0.028 0.000 1.407 57 W HN 0.440 nan 8.180 nan 0.000 0.393 58 S N 3.615 119.008 115.700 -0.511 0.000 2.711 58 S HA -0.061 4.410 4.470 0.000 0.000 0.247 58 S C 0.641 174.991 174.600 -0.417 0.000 1.079 58 S CA -0.284 57.492 58.200 -0.708 0.000 1.050 58 S CB -0.230 62.651 63.200 -0.532 0.000 0.885 58 S HN 0.637 nan 8.310 nan 0.000 0.498 59 H N 2.170 120.676 119.070 -0.940 0.000 2.482 59 H HA 0.032 4.589 4.556 0.000 0.000 0.286 59 H C 1.856 176.917 175.328 -0.444 0.000 1.017 59 H CA 1.924 57.468 56.048 -0.840 0.000 1.322 59 H CB 0.135 29.037 29.762 -1.433 0.000 1.426 59 H HN 0.464 nan 8.280 nan 0.000 0.546 60 T N -2.324 112.043 114.554 -0.311 0.000 2.923 60 T HA 0.363 4.713 4.350 0.000 0.000 0.180 60 T C 0.657 175.258 174.700 -0.165 0.000 0.706 60 T CA 0.175 62.180 62.100 -0.158 0.000 2.161 60 T CB -0.183 68.728 68.868 0.071 0.000 2.518 60 T HN 0.333 nan 8.240 nan 0.000 0.399 61 S N 0.045 115.563 115.700 -0.305 0.000 2.611 61 S HA 0.483 4.953 4.470 0.000 0.000 0.268 61 S C -2.793 171.213 174.600 -0.991 0.000 1.156 61 S CA -1.087 56.652 58.200 -0.768 0.000 0.817 61 S CB 1.108 64.090 63.200 -0.364 0.000 1.122 61 S HN 0.198 nan 8.310 nan 0.000 0.466 62 P HA 0.025 nan 4.420 nan 0.000 0.223 62 P C 0.796 177.999 177.300 -0.163 0.000 1.144 62 P CA 1.052 63.886 63.100 -0.443 0.000 0.783 62 P CB 0.031 31.574 31.700 -0.262 0.000 0.771 63 E N -0.799 119.310 120.200 -0.151 0.000 2.347 63 E HA -0.075 4.275 4.350 0.000 0.000 0.196 63 E C 0.665 177.263 176.600 -0.003 0.000 1.008 63 E CA 0.556 56.921 56.400 -0.058 0.000 0.852 63 E CB -0.814 28.851 29.700 -0.059 0.000 0.783 63 E HN 0.245 nan 8.360 nan 0.000 0.505 64 D N -0.471 119.938 120.400 0.015 0.000 2.302 64 D HA -0.004 4.637 4.640 0.000 0.000 0.248 64 D C 1.193 177.583 176.300 0.150 0.000 1.094 64 D CA -0.186 53.882 54.000 0.114 0.000 0.897 64 D CB 0.790 41.715 40.800 0.209 0.000 1.200 64 D HN -0.142 nan 8.370 nan 0.000 0.429 65 I N 2.587 123.239 120.570 0.136 0.000 2.439 65 I HA -0.146 4.024 4.170 0.000 0.000 0.251 65 I C 1.332 177.547 176.117 0.164 0.000 1.139 65 I CA 0.644 62.019 61.300 0.124 0.000 1.438 65 I CB -0.633 37.419 38.000 0.086 0.000 1.085 65 I HN 0.410 nan 8.210 nan 0.000 0.427 66 N N 0.051 118.878 118.700 0.211 0.000 2.270 66 N HA -0.041 4.699 4.740 0.000 0.000 0.198 66 N C 0.331 176.066 175.510 0.375 0.000 1.117 66 N CA -0.059 53.134 53.050 0.238 0.000 0.845 66 N CB 0.223 38.806 38.487 0.160 0.000 0.980 66 N HN 0.287 nan 8.380 nan 0.000 0.486 67 Y N 1.998 122.441 120.300 0.238 0.000 2.411 67 Y HA 0.245 4.795 4.550 0.000 0.000 0.333 67 Y C 0.102 176.095 175.900 0.155 0.000 1.186 67 Y CA -0.761 57.458 58.100 0.198 0.000 1.381 67 Y CB 0.637 39.153 38.460 0.094 0.000 1.273 67 Y HN -0.000 nan 8.280 nan 0.000 0.546 68 A N 5.540 128.062 122.820 -0.496 0.000 2.256 68 A HA 0.511 4.831 4.320 0.000 0.000 0.317 68 A C -0.233 177.064 177.584 -0.478 0.000 1.318 68 A CA -0.189 51.675 52.037 -0.289 0.000 0.894 68 A CB -0.293 18.652 19.000 -0.091 0.000 1.165 68 A HN 0.820 nan 8.150 nan 0.000 0.525 69 S N 2.314 117.984 115.700 -0.050 0.000 2.686 69 S HA 0.256 4.726 4.470 0.000 0.000 0.270 69 S C 0.815 175.408 174.600 -0.011 0.000 1.194 69 S CA -0.511 57.775 58.200 0.143 0.000 0.990 69 S CB 0.552 63.888 63.200 0.226 0.000 1.029 69 S HN 0.625 nan 8.310 nan 0.000 0.560 70 Q N 0.541 120.364 119.800 0.037 0.000 2.061 70 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 70 Q C 1.995 177.965 176.000 -0.049 0.000 0.984 70 Q CA 1.737 57.508 55.803 -0.052 0.000 0.846 70 Q CB -0.658 28.027 28.738 -0.088 0.000 0.902 70 Q HN 0.762 nan 8.270 nan 0.000 0.421 71 K N 0.873 121.267 120.400 -0.010 0.000 2.097 71 K HA -0.134 4.186 4.320 0.000 0.000 0.206 71 K C 2.099 178.704 176.600 0.008 0.000 1.049 71 K CA 1.220 57.519 56.287 0.020 0.000 0.933 71 K CB 0.067 32.579 32.500 0.018 0.000 0.717 71 K HN 0.212 nan 8.250 nan 0.000 0.442 72 Q N -0.722 119.058 119.800 -0.034 0.000 2.123 72 Q HA -0.082 4.258 4.340 0.000 0.000 0.199 72 Q C 1.983 177.868 176.000 -0.191 0.000 0.966 72 Q CA 1.273 57.036 55.803 -0.067 0.000 0.845 72 Q CB 0.095 28.818 28.738 -0.026 0.000 0.907 72 Q HN 0.081 nan 8.270 nan 0.000 0.439 73 V N 0.258 119.962 119.914 -0.349 0.000 2.343 73 V HA -0.277 3.843 4.120 0.000 0.000 0.247 73 V C 1.925 177.816 176.094 -0.338 0.000 1.051 73 V CA 1.886 63.792 62.300 -0.656 0.000 1.036 73 V CB -0.603 30.787 31.823 -0.722 0.000 0.654 73 V HN 0.390 nan 8.190 nan 0.000 0.451 74 Y N 1.505 121.655 120.300 -0.250 0.000 2.114 74 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 74 Y C 2.667 178.485 175.900 -0.138 0.000 1.143 74 Y CA 1.681 59.675 58.100 -0.176 0.000 1.135 74 Y CB -0.368 38.003 38.460 -0.148 0.000 0.980 74 Y HN 0.080 nan 8.280 nan 0.000 0.499 75 R N 0.148 120.433 120.500 -0.359 0.000 2.249 75 R HA -0.151 4.189 4.340 0.000 0.000 0.230 75 R C 1.342 177.448 176.300 -0.324 0.000 1.121 75 R CA 1.265 57.151 56.100 -0.357 0.000 0.997 75 R CB -0.311 29.921 30.300 -0.113 0.000 0.867 75 R HN 0.440 nan 8.270 nan 0.000 0.465 76 D N 0.366 120.595 120.400 -0.285 0.000 2.267 76 D HA -0.021 4.619 4.640 0.000 0.000 0.258 76 D C 1.524 177.629 176.300 -0.324 0.000 1.207 76 D CA 0.249 54.124 54.000 -0.209 0.000 0.954 76 D CB -0.095 40.660 40.800 -0.076 0.000 0.975 76 D HN -0.043 nan 8.370 nan 0.000 0.371 77 I N 0.075 120.384 120.570 -0.434 0.000 2.286 77 I HA -0.091 4.079 4.170 0.000 0.000 0.248 77 I C 1.984 177.934 176.117 -0.279 0.000 1.115 77 I CA 1.642 62.669 61.300 -0.456 0.000 1.392 77 I CB -0.376 37.307 38.000 -0.528 0.000 1.065 77 I HN 0.218 nan 8.210 nan 0.000 0.418 78 G N 0.158 108.741 108.800 -0.362 0.000 2.433 78 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 78 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 78 G C 1.459 176.101 174.900 -0.431 0.000 1.186 78 G CA 0.766 45.650 45.100 -0.360 0.000 0.779 78 G HN 0.474 nan 8.290 nan 0.000 0.543 79 E N 0.133 119.896 120.200 -0.727 0.000 2.153 79 E HA -0.118 4.233 4.350 0.000 0.000 0.194 79 E C 2.256 178.733 176.600 -0.205 0.000 0.988 79 E CA 0.816 56.971 56.400 -0.409 0.000 0.811 79 E CB -0.070 29.394 29.700 -0.393 0.000 0.746 79 E HN 0.664 nan 8.360 nan 0.000 0.466 80 E N 0.467 120.548 120.200 -0.198 0.000 2.031 80 E HA -0.209 4.141 4.350 0.000 0.000 0.193 80 E C 1.986 178.521 176.600 -0.109 0.000 0.994 80 E CA 1.143 57.454 56.400 -0.149 0.000 0.800 80 E CB 0.149 29.813 29.700 -0.061 0.000 0.752 80 E HN 0.103 nan 8.360 nan 0.000 0.447 81 M N 0.346 119.966 119.600 0.034 0.000 2.175 81 M HA -0.099 4.381 4.480 0.000 0.000 0.264 81 M C 2.403 178.810 176.300 0.178 0.000 1.063 81 M CA 0.818 56.228 55.300 0.183 0.000 1.119 81 M CB -1.133 31.561 32.600 0.155 0.000 1.377 81 M HN 0.231 nan 8.290 nan 0.000 0.415 82 L N 0.817 122.113 121.223 0.123 0.000 2.083 82 L HA -0.198 4.142 4.340 0.000 0.000 0.209 82 L C 2.511 179.556 176.870 0.292 0.000 1.083 82 L CA 1.958 56.917 54.840 0.197 0.000 0.752 82 L CB -0.966 41.203 42.059 0.184 0.000 0.899 82 L HN 0.302 nan 8.230 nan 0.000 0.433 83 Q N -1.184 118.695 119.800 0.133 0.000 2.084 83 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 83 Q C 2.212 178.347 176.000 0.226 0.000 0.978 83 Q CA 1.789 57.665 55.803 0.122 0.000 0.844 83 Q CB -0.348 28.341 28.738 -0.083 0.000 0.898 83 Q HN 0.622 nan 8.270 nan 0.000 0.426 84 H N -0.561 118.654 119.070 0.241 0.000 2.387 84 H HA -0.041 4.516 4.556 0.000 0.000 0.299 84 H C 1.727 177.275 175.328 0.366 0.000 1.099 84 H CA 1.499 57.731 56.048 0.307 0.000 1.315 84 H CB -0.426 29.446 29.762 0.182 0.000 1.380 84 H HN 0.444 nan 8.280 nan 0.000 0.513 85 A N 0.389 123.458 122.820 0.415 0.000 1.930 85 A HA -0.133 4.187 4.320 0.000 0.000 0.217 85 A C 2.185 179.935 177.584 0.277 0.000 1.175 85 A CA 1.027 53.251 52.037 0.311 0.000 0.627 85 A CB -0.943 18.200 19.000 0.237 0.000 0.815 85 A HN 0.237 nan 8.150 nan 0.000 0.443 86 F N 0.380 120.501 119.950 0.285 0.000 2.293 86 F HA -0.069 4.458 4.527 0.000 0.000 0.300 86 F C 2.256 178.156 175.800 0.165 0.000 1.086 86 F CA 1.580 59.747 58.000 0.278 0.000 1.375 86 F CB -0.066 39.060 39.000 0.209 0.000 1.045 86 F HN 0.328 nan 8.300 nan 0.000 0.516 87 E N -0.780 119.618 120.200 0.329 0.000 2.427 87 E HA 0.083 4.433 4.350 0.000 0.000 0.196 87 E C 1.700 178.277 176.600 -0.038 0.000 1.028 87 E CA 0.601 57.112 56.400 0.186 0.000 0.864 87 E CB -0.134 29.759 29.700 0.321 0.000 0.813 87 E HN 0.441 nan 8.360 nan 0.000 0.514 88 G N 0.442 109.236 108.800 -0.010 0.000 2.163 88 G HA2 -0.233 3.727 3.960 0.000 0.000 0.213 88 G HA3 -0.233 3.727 3.960 0.000 0.000 0.213 88 G C -0.357 174.450 174.900 -0.155 0.000 0.991 88 G CA -0.447 44.572 45.100 -0.135 0.000 0.653 88 G HN 0.145 nan 8.290 nan 0.000 0.518 89 Y N 1.072 121.424 120.300 0.087 0.000 2.320 89 Y HA 0.557 5.107 4.550 0.000 0.000 0.324 89 Y C 0.891 176.833 175.900 0.069 0.000 1.190 89 Y CA -1.046 57.093 58.100 0.066 0.000 1.215 89 Y CB 0.663 39.160 38.460 0.062 0.000 1.221 89 Y HN 0.027 nan 8.280 nan 0.000 0.486 90 N N 1.291 120.124 118.700 0.222 0.000 2.518 90 N HA 0.373 5.113 4.740 0.000 0.000 0.266 90 N C -0.803 174.800 175.510 0.156 0.000 1.196 90 N CA -0.077 53.062 53.050 0.149 0.000 0.947 90 N CB 1.324 39.872 38.487 0.102 0.000 1.098 90 N HN 0.471 nan 8.380 nan 0.000 0.450 91 V N -1.664 118.337 119.914 0.145 0.000 3.078 91 V HA 0.767 4.887 4.120 0.000 0.000 0.311 91 V C -0.544 175.634 176.094 0.139 0.000 1.138 91 V CA -0.925 61.461 62.300 0.143 0.000 1.007 91 V CB 1.633 33.565 31.823 0.181 0.000 1.045 91 V HN 0.764 nan 8.190 nan 0.000 0.432 92 C N 3.644 123.035 119.300 0.151 0.000 2.891 92 C HA 0.809 5.269 4.460 0.000 0.000 0.342 92 C C -1.135 173.984 174.990 0.214 0.000 1.126 92 C CA -0.257 58.871 59.018 0.184 0.000 1.322 92 C CB 0.380 28.234 27.740 0.189 0.000 1.763 92 C HN 0.994 nan 8.230 nan 0.000 0.491 93 I N 5.920 126.623 120.570 0.223 0.000 2.478 93 I HA 0.547 4.717 4.170 0.000 0.000 0.287 93 I C -0.686 175.591 176.117 0.266 0.000 1.042 93 I CA -0.317 61.091 61.300 0.180 0.000 1.067 93 I CB 1.425 39.493 38.000 0.114 0.000 1.233 93 I HN 0.699 nan 8.210 nan 0.000 0.431 94 F N 4.595 124.604 119.950 0.097 0.000 2.551 94 F HA 0.934 5.461 4.527 0.000 0.000 0.316 94 F C -0.461 175.410 175.800 0.118 0.000 1.089 94 F CA -0.992 57.072 58.000 0.107 0.000 0.915 94 F CB 1.358 40.420 39.000 0.104 0.000 1.186 94 F HN 0.376 nan 8.300 nan 0.000 0.456 95 A N 3.479 126.436 122.820 0.229 0.000 2.290 95 A HA 0.648 4.969 4.320 0.000 0.000 0.310 95 A C -1.956 175.787 177.584 0.266 0.000 1.202 95 A CA -0.567 51.553 52.037 0.139 0.000 0.837 95 A CB 0.405 19.472 19.000 0.112 0.000 1.139 95 A HN 0.933 nan 8.150 nan 0.000 0.509 96 Y N 1.300 121.636 120.300 0.061 0.000 2.512 96 Y HA 0.650 5.200 4.550 0.000 0.000 0.348 96 Y C 0.158 176.076 175.900 0.031 0.000 0.990 96 Y CA 0.305 58.465 58.100 0.099 0.000 1.033 96 Y CB 2.065 40.621 38.460 0.160 0.000 1.259 96 Y HN 1.409 nan 8.280 nan 0.000 0.461 97 G N 3.823 112.283 108.800 -0.567 0.000 2.352 97 G HA2 0.116 4.076 3.960 0.000 0.000 0.302 97 G HA3 0.116 4.076 3.960 0.000 0.000 0.302 97 G C -1.880 172.836 174.900 -0.306 0.000 1.370 97 G CA -1.028 43.879 45.100 -0.322 0.000 0.918 97 G HN 0.817 nan 8.290 nan 0.000 0.610 98 Q N -0.088 119.613 119.800 -0.164 0.000 2.428 98 Q HA 0.337 4.677 4.340 0.000 0.000 0.276 98 Q C 0.388 176.340 176.000 -0.081 0.000 1.059 98 Q CA 0.491 56.228 55.803 -0.110 0.000 0.923 98 Q CB 0.221 28.927 28.738 -0.053 0.000 1.283 98 Q HN 0.549 nan 8.270 nan 0.000 0.447 99 T N 2.761 117.277 114.554 -0.062 0.000 2.905 99 T HA 0.181 4.531 4.350 0.000 0.000 0.299 99 T C 0.975 175.664 174.700 -0.019 0.000 1.024 99 T CA 0.952 63.030 62.100 -0.037 0.000 1.151 99 T CB -0.029 68.824 68.868 -0.025 0.000 0.987 99 T HN 0.954 nan 8.240 nan 0.000 0.535 100 G N 2.251 111.046 108.800 -0.009 0.000 2.184 100 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 100 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 100 G C 1.071 175.968 174.900 -0.004 0.000 0.975 100 G CA 0.285 45.385 45.100 0.000 0.000 0.642 100 G HN 1.092 nan 8.290 nan 0.000 0.536 101 A N -0.338 122.474 122.820 -0.013 0.000 2.119 101 A HA 0.504 4.824 4.320 0.000 0.000 0.217 101 A C 2.435 180.010 177.584 -0.015 0.000 1.153 101 A CA 2.196 54.222 52.037 -0.019 0.000 0.692 101 A CB -0.308 18.674 19.000 -0.030 0.000 0.799 101 A HN 2.485 nan 8.150 nan 0.000 0.458 102 G N -1.192 107.613 108.800 0.007 0.000 2.157 102 G HA2 -0.141 3.819 3.960 0.000 0.000 0.118 102 G HA3 -0.141 3.819 3.960 0.000 0.000 0.118 102 G C 0.645 175.595 174.900 0.084 0.000 1.032 102 G CA 0.374 45.499 45.100 0.041 0.000 0.697 102 G HN 0.414 nan 8.290 nan 0.000 0.495 103 K N 0.478 120.916 120.400 0.062 0.000 2.001 103 K HA 0.003 4.323 4.320 0.000 0.000 0.208 103 K C 2.584 179.235 176.600 0.085 0.000 1.048 103 K CA 1.697 58.026 56.287 0.070 0.000 0.932 103 K CB -0.221 32.315 32.500 0.060 0.000 0.715 103 K HN 0.252 nan 8.250 nan 0.000 0.437 104 S N 0.454 116.207 115.700 0.089 0.000 2.383 104 S HA -0.163 4.307 4.470 0.000 0.000 0.227 104 S C 1.773 176.418 174.600 0.074 0.000 1.026 104 S CA 1.010 59.258 58.200 0.079 0.000 0.981 104 S CB -0.360 62.886 63.200 0.077 0.000 0.818 104 S HN 0.320 nan 8.310 nan 0.000 0.472 105 Y N 2.606 122.904 120.300 -0.003 0.000 2.181 105 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 105 Y C 2.512 178.397 175.900 -0.025 0.000 1.146 105 Y CA 1.819 59.911 58.100 -0.013 0.000 1.164 105 Y CB -0.759 37.694 38.460 -0.012 0.000 0.982 105 Y HN 0.173 nan 8.280 nan 0.000 0.515 106 T N 0.493 115.104 114.554 0.096 0.000 2.812 106 T HA -0.133 4.217 4.350 0.000 0.000 0.264 106 T C 1.788 176.447 174.700 -0.068 0.000 1.042 106 T CA 1.605 63.706 62.100 0.002 0.000 1.140 106 T CB -0.120 68.778 68.868 0.050 0.000 0.870 106 T HN 0.248 nan 8.240 nan 0.000 0.445 107 M N -0.346 119.233 119.600 -0.034 0.000 2.248 107 M HA 0.291 4.771 4.480 0.000 0.000 0.265 107 M C 2.044 178.279 176.300 -0.108 0.000 1.079 107 M CA 1.221 56.494 55.300 -0.045 0.000 1.150 107 M CB -0.716 31.893 32.600 0.015 0.000 1.366 107 M HN 0.254 nan 8.290 nan 0.000 0.433 108 M N -0.832 118.701 119.600 -0.111 0.000 2.838 108 M HA 0.367 4.847 4.480 0.000 0.000 0.251 108 M C 1.045 177.228 176.300 -0.196 0.000 1.393 108 M CA 1.091 56.307 55.300 -0.140 0.000 1.196 108 M CB -0.081 32.477 32.600 -0.070 0.000 1.276 108 M HN 0.380 nan 8.290 nan 0.000 0.541 109 G N 1.316 109.960 108.800 -0.260 0.000 2.569 109 G HA2 -0.265 3.695 3.960 0.000 0.000 0.259 109 G HA3 -0.265 3.695 3.960 0.000 0.000 0.259 109 G C -0.599 174.167 174.900 -0.222 0.000 1.263 109 G CA 0.010 44.841 45.100 -0.448 0.000 0.928 109 G HN 0.515 nan 8.290 nan 0.000 0.572 110 K N 0.006 120.289 120.400 -0.195 0.000 2.259 110 K HA 0.491 4.811 4.320 0.000 0.000 0.252 110 K C 0.521 177.074 176.600 -0.078 0.000 0.936 110 K CA -0.478 55.761 56.287 -0.080 0.000 0.810 110 K CB 1.971 34.460 32.500 -0.017 0.000 1.143 110 K HN 0.565 nan 8.250 nan 0.000 0.427 111 Q N 2.255 122.023 119.800 -0.053 0.000 2.387 111 Q HA -0.056 4.284 4.340 0.000 0.000 0.211 111 Q C -0.140 175.841 176.000 -0.033 0.000 0.952 111 Q CA 0.607 56.382 55.803 -0.047 0.000 0.957 111 Q CB 0.021 28.735 28.738 -0.040 0.000 1.002 111 Q HN 0.570 nan 8.270 nan 0.000 0.502 112 E N -0.365 119.817 120.200 -0.030 0.000 2.518 112 E HA 0.226 4.576 4.350 0.000 0.000 0.248 112 E C -0.828 175.760 176.600 -0.021 0.000 1.028 112 E CA -1.108 55.281 56.400 -0.019 0.000 0.922 112 E CB 0.286 29.981 29.700 -0.009 0.000 1.299 112 E HN 0.120 nan 8.360 nan 0.000 0.457 113 K N 1.338 121.729 120.400 -0.014 0.000 2.320 113 K HA -0.113 4.207 4.320 0.000 0.000 0.269 113 K C -0.556 176.036 176.600 -0.013 0.000 1.182 113 K CA 0.815 57.094 56.287 -0.013 0.000 1.190 113 K CB -0.286 32.209 32.500 -0.009 0.000 0.850 113 K HN 0.675 nan 8.250 nan 0.000 0.467 114 D N 1.753 122.141 120.400 -0.021 0.000 2.653 114 D HA -0.181 4.459 4.640 0.000 0.000 0.184 114 D C 0.048 176.333 176.300 -0.026 0.000 0.993 114 D CA 1.683 55.672 54.000 -0.018 0.000 1.027 114 D CB -0.663 40.137 40.800 -0.001 0.000 1.089 114 D HN 0.780 nan 8.370 nan 0.000 0.447 115 Q N -0.136 119.639 119.800 -0.043 0.000 2.189 115 Q HA 0.226 4.566 4.340 0.000 0.000 0.221 115 Q C -0.266 175.602 176.000 -0.221 0.000 0.848 115 Q CA -0.137 55.608 55.803 -0.097 0.000 1.007 115 Q CB 0.623 29.348 28.738 -0.022 0.000 1.116 115 Q HN 0.307 nan 8.270 nan 0.000 0.481 116 Q N 0.402 120.101 119.800 -0.169 0.000 2.311 116 Q HA 0.224 4.565 4.340 0.000 0.000 0.272 116 Q C 0.633 176.485 176.000 -0.248 0.000 1.012 116 Q CA 0.371 56.056 55.803 -0.197 0.000 0.891 116 Q CB 0.825 29.469 28.738 -0.156 0.000 1.201 116 Q HN 0.339 nan 8.270 nan 0.000 0.391 117 G N 1.535 110.173 108.800 -0.270 0.000 2.508 117 G HA2 0.170 4.130 3.960 0.000 0.000 0.278 117 G HA3 0.170 4.130 3.960 0.000 0.000 0.278 117 G C 0.749 175.526 174.900 -0.204 0.000 1.389 117 G CA -0.575 44.375 45.100 -0.251 0.000 1.050 117 G HN 0.741 nan 8.290 nan 0.000 0.522 118 I N -0.259 120.233 120.570 -0.132 0.000 2.208 118 I HA -0.209 3.961 4.170 0.000 0.000 0.245 118 I C 2.631 178.657 176.117 -0.152 0.000 1.097 118 I CA 1.146 62.410 61.300 -0.059 0.000 1.363 118 I CB -0.264 37.752 38.000 0.026 0.000 1.051 118 I HN 0.366 nan 8.210 nan 0.000 0.413 119 I N 0.580 121.038 120.570 -0.186 0.000 2.142 119 I HA -0.198 3.972 4.170 0.000 0.000 0.240 119 I C -0.325 175.609 176.117 -0.304 0.000 1.078 119 I CA 1.705 62.838 61.300 -0.278 0.000 1.343 119 I CB -1.767 35.971 38.000 -0.437 0.000 1.046 119 I HN 0.155 nan 8.210 nan 0.000 0.405 120 P HA -0.168 nan 4.420 nan 0.000 0.216 120 P C 1.507 178.657 177.300 -0.249 0.000 1.153 120 P CA 1.425 64.424 63.100 -0.168 0.000 0.848 120 P CB -0.056 31.569 31.700 -0.126 0.000 0.787 121 Q N -0.799 118.744 119.800 -0.428 0.000 2.084 121 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 121 Q C 2.210 177.696 176.000 -0.856 0.000 0.978 121 Q CA 1.076 56.440 55.803 -0.732 0.000 0.844 121 Q CB -0.803 27.299 28.738 -1.061 0.000 0.898 121 Q HN 0.248 nan 8.270 nan 0.000 0.426 122 L N -0.050 120.772 121.223 -0.669 0.000 2.083 122 L HA -0.203 4.137 4.340 0.000 0.000 0.209 122 L C 2.220 179.010 176.870 -0.133 0.000 1.083 122 L CA 1.146 55.831 54.840 -0.257 0.000 0.752 122 L CB -0.187 41.883 42.059 0.018 0.000 0.899 122 L HN 0.318 nan 8.230 nan 0.000 0.433 123 C N -0.108 119.137 119.300 -0.092 0.000 2.429 123 C HA -0.173 4.287 4.460 0.000 0.000 0.277 123 C C 2.651 177.693 174.990 0.087 0.000 1.262 123 C CA 1.227 60.306 59.018 0.102 0.000 1.733 123 C CB -0.799 27.103 27.740 0.270 0.000 2.010 123 C HN 0.637 nan 8.230 nan 0.000 0.483 124 E N 0.806 120.817 120.200 -0.315 0.000 2.051 124 E HA -0.261 4.090 4.350 0.000 0.000 0.192 124 E C 1.690 178.124 176.600 -0.278 0.000 0.991 124 E CA 1.613 57.584 56.400 -0.717 0.000 0.799 124 E CB -0.223 28.835 29.700 -1.069 0.000 0.748 124 E HN 0.491 nan 8.360 nan 0.000 0.449 125 D N 0.100 120.362 120.400 -0.229 0.000 2.117 125 D HA -0.175 4.465 4.640 0.000 0.000 0.197 125 D C 2.068 178.336 176.300 -0.054 0.000 0.987 125 D CA 0.753 54.694 54.000 -0.097 0.000 0.829 125 D CB -0.214 40.597 40.800 0.018 0.000 0.961 125 D HN 0.221 nan 8.370 nan 0.000 0.460 126 L N -0.390 120.791 121.223 -0.070 0.000 1.989 126 L HA -0.130 4.210 4.340 0.000 0.000 0.211 126 L C 2.132 178.854 176.870 -0.247 0.000 1.071 126 L CA 1.732 56.466 54.840 -0.176 0.000 0.749 126 L CB -1.020 40.816 42.059 -0.372 0.000 0.890 126 L HN -0.022 nan 8.230 nan 0.000 0.431 127 F N -0.745 119.152 119.950 -0.089 0.000 2.186 127 F HA -0.132 4.395 4.527 0.000 0.000 0.299 127 F C 2.932 178.701 175.800 -0.052 0.000 1.090 127 F CA 1.562 59.532 58.000 -0.051 0.000 1.307 127 F CB -0.941 38.074 39.000 0.025 0.000 1.019 127 F HN 0.196 nan 8.300 nan 0.000 0.489 128 S N 0.055 115.809 115.700 0.090 0.000 2.356 128 S HA -0.190 4.281 4.470 0.000 0.000 0.223 128 S C 2.291 176.886 174.600 -0.008 0.000 1.032 128 S CA 1.355 59.568 58.200 0.023 0.000 1.005 128 S CB -0.135 63.043 63.200 -0.036 0.000 0.867 128 S HN 0.302 nan 8.310 nan 0.000 0.449 129 R N 0.250 120.722 120.500 -0.046 0.000 2.081 129 R HA 0.028 4.368 4.340 0.000 0.000 0.235 129 R C 2.343 178.611 176.300 -0.054 0.000 1.131 129 R CA 1.738 57.783 56.100 -0.090 0.000 0.960 129 R CB -0.538 29.636 30.300 -0.210 0.000 0.856 129 R HN 0.464 nan 8.270 nan 0.000 0.436 130 I N 1.331 121.854 120.570 -0.078 0.000 2.208 130 I HA -0.282 3.888 4.170 0.000 0.000 0.245 130 I C 1.690 177.784 176.117 -0.039 0.000 1.097 130 I CA 1.122 62.289 61.300 -0.221 0.000 1.363 130 I CB -0.348 37.460 38.000 -0.320 0.000 1.051 130 I HN 0.189 nan 8.210 nan 0.000 0.413 131 N N 0.557 119.280 118.700 0.038 0.000 2.512 131 N HA -0.121 4.619 4.740 0.000 0.000 0.183 131 N C 0.757 176.302 175.510 0.058 0.000 1.073 131 N CA 0.967 54.064 53.050 0.078 0.000 0.911 131 N CB -0.159 38.386 38.487 0.096 0.000 0.964 131 N HN 0.347 nan 8.380 nan 0.000 0.447 132 D N -0.112 120.308 120.400 0.033 0.000 2.328 132 D HA 0.038 4.678 4.640 0.000 0.000 0.221 132 D C -0.017 176.311 176.300 0.048 0.000 1.072 132 D CA 0.221 54.238 54.000 0.028 0.000 0.850 132 D CB 0.050 40.849 40.800 -0.002 0.000 0.922 132 D HN -0.028 nan 8.370 nan 0.000 0.516 133 T N 0.203 114.808 114.554 0.085 0.000 2.928 133 T HA 0.127 4.477 4.350 0.000 0.000 0.305 133 T C 1.456 176.223 174.700 0.112 0.000 1.035 133 T CA 0.445 62.630 62.100 0.141 0.000 1.145 133 T CB 1.047 70.085 68.868 0.283 0.000 0.963 133 T HN 0.145 nan 8.240 nan 0.000 0.545 134 T N -0.906 113.705 114.554 0.094 0.000 3.040 134 T HA 0.175 4.525 4.350 0.000 0.000 0.266 134 T C 0.445 175.186 174.700 0.068 0.000 1.005 134 T CA -0.601 61.541 62.100 0.070 0.000 0.906 134 T CB 0.020 68.917 68.868 0.049 0.000 1.082 134 T HN 0.399 nan 8.240 nan 0.000 0.531 135 N N 1.969 120.719 118.700 0.084 0.000 2.457 135 N HA 0.247 4.987 4.740 0.000 0.000 0.250 135 N C -0.313 175.231 175.510 0.056 0.000 0.982 135 N CA -0.452 52.636 53.050 0.065 0.000 0.941 135 N CB 1.193 39.718 38.487 0.064 0.000 1.120 135 N HN -0.073 nan 8.380 nan 0.000 0.505 136 D N 1.547 121.970 120.400 0.038 0.000 2.392 136 D HA -0.030 4.610 4.640 0.000 0.000 0.228 136 D C 0.533 176.827 176.300 -0.010 0.000 1.003 136 D CA 0.678 54.688 54.000 0.016 0.000 0.917 136 D CB 0.154 40.961 40.800 0.011 0.000 0.890 136 D HN 0.516 nan 8.370 nan 0.000 0.532 137 N N -0.307 118.400 118.700 0.012 0.000 2.412 137 N HA 0.008 4.748 4.740 0.000 0.000 0.184 137 N C -0.029 175.463 175.510 -0.029 0.000 1.101 137 N CA 0.331 53.396 53.050 0.025 0.000 0.881 137 N CB 0.354 38.883 38.487 0.070 0.000 0.969 137 N HN 0.176 nan 8.380 nan 0.000 0.459 138 M N 0.879 120.439 119.600 -0.066 0.000 2.205 138 M HA 0.247 4.728 4.480 0.000 0.000 0.344 138 M C 0.099 176.218 176.300 -0.300 0.000 1.085 138 M CA -0.438 54.739 55.300 -0.204 0.000 1.001 138 M CB 1.344 33.870 32.600 -0.122 0.000 1.626 138 M HN -0.124 nan 8.290 nan 0.000 0.442 139 S N 3.111 118.525 115.700 -0.476 0.000 2.599 139 S HA 0.889 5.359 4.470 0.000 0.000 0.287 139 S C -1.358 172.889 174.600 -0.588 0.000 1.105 139 S CA -0.655 57.338 58.200 -0.344 0.000 0.899 139 S CB 1.979 65.081 63.200 -0.163 0.000 1.100 139 S HN 0.556 nan 8.310 nan 0.000 0.482 140 Y N 0.199 120.511 120.300 0.021 0.000 2.576 140 Y HA 0.748 5.298 4.550 0.000 0.000 0.346 140 Y C 0.149 176.075 175.900 0.044 0.000 1.018 140 Y CA -0.725 57.387 58.100 0.020 0.000 1.050 140 Y CB 2.456 40.997 38.460 0.136 0.000 1.280 140 Y HN 0.999 nan 8.280 nan 0.000 0.474 141 S N 0.310 116.133 115.700 0.206 0.000 2.540 141 S HA 0.862 5.333 4.470 0.000 0.000 0.275 141 S C -1.908 172.801 174.600 0.182 0.000 1.123 141 S CA -0.677 57.613 58.200 0.150 0.000 0.907 141 S CB 1.548 64.786 63.200 0.063 0.000 1.081 141 S HN 0.435 nan 8.310 nan 0.000 0.476 142 V N 2.624 122.633 119.914 0.159 0.000 2.525 142 V HA 0.564 4.684 4.120 0.000 0.000 0.299 142 V C -0.696 175.462 176.094 0.107 0.000 1.034 142 V CA -0.487 61.888 62.300 0.126 0.000 0.863 142 V CB 1.485 33.327 31.823 0.032 0.000 0.999 142 V HN 1.007 nan 8.190 nan 0.000 0.423 143 E N 2.666 122.904 120.200 0.063 0.000 2.238 143 E HA 0.745 5.095 4.350 0.000 0.000 0.267 143 E C -1.365 175.222 176.600 -0.023 0.000 0.887 143 E CA -0.659 55.757 56.400 0.027 0.000 0.769 143 E CB 3.169 32.875 29.700 0.010 0.000 1.187 143 E HN 0.419 nan 8.360 nan 0.000 0.416 144 V N 1.424 121.303 119.914 -0.059 0.000 2.914 144 V HA 0.695 4.815 4.120 0.000 0.000 0.314 144 V C -1.259 174.724 176.094 -0.186 0.000 1.084 144 V CA -0.236 61.949 62.300 -0.191 0.000 0.963 144 V CB 2.232 33.911 31.823 -0.239 0.000 1.025 144 V HN 0.696 nan 8.190 nan 0.000 0.432 145 S N 4.054 119.588 115.700 -0.277 0.000 2.549 145 S HA 0.754 5.224 4.470 0.000 0.000 0.280 145 S C -2.100 172.414 174.600 -0.144 0.000 1.109 145 S CA -0.349 57.768 58.200 -0.138 0.000 0.905 145 S CB 1.724 64.880 63.200 -0.072 0.000 1.081 145 S HN 0.750 nan 8.310 nan 0.000 0.477 146 Y N 3.812 124.023 120.300 -0.149 0.000 2.362 146 Y HA 0.599 5.149 4.550 0.000 0.000 0.326 146 Y C -0.936 174.971 175.900 0.012 0.000 1.083 146 Y CA -1.408 56.663 58.100 -0.049 0.000 1.073 146 Y CB 1.098 39.585 38.460 0.046 0.000 1.211 146 Y HN 0.841 nan 8.280 nan 0.000 0.433 147 M N 3.001 122.662 119.600 0.102 0.000 2.691 147 M HA 0.742 5.222 4.480 0.000 0.000 0.293 147 M C -1.791 174.473 176.300 -0.059 0.000 1.259 147 M CA -0.925 54.360 55.300 -0.026 0.000 0.827 147 M CB 3.271 35.884 32.600 0.022 0.000 1.753 147 M HN 0.588 nan 8.290 nan 0.000 0.465 148 E N 1.314 121.484 120.200 -0.051 0.000 2.248 148 E HA 0.633 4.983 4.350 0.000 0.000 0.267 148 E C -1.959 174.673 176.600 0.053 0.000 0.877 148 E CA -0.725 55.666 56.400 -0.014 0.000 0.759 148 E CB 2.249 31.905 29.700 -0.074 0.000 1.182 148 E HN 0.801 nan 8.360 nan 0.000 0.418 149 I N 4.854 125.494 120.570 0.115 0.000 2.382 149 I HA 0.278 4.448 4.170 0.000 0.000 0.285 149 I C -1.290 174.918 176.117 0.151 0.000 1.007 149 I CA -0.848 60.543 61.300 0.153 0.000 1.142 149 I CB 0.974 39.109 38.000 0.224 0.000 1.289 149 I HN 0.529 nan 8.210 nan 0.000 0.453 150 Y N 5.614 125.907 120.300 -0.012 0.000 2.326 150 Y HA 0.287 4.837 4.550 0.000 0.000 0.329 150 Y C 0.540 176.431 175.900 -0.016 0.000 0.973 150 Y CA -0.626 57.444 58.100 -0.049 0.000 1.162 150 Y CB 1.251 39.677 38.460 -0.056 0.000 1.147 150 Y HN 0.715 nan 8.280 nan 0.000 0.456 151 C N 6.358 125.460 119.300 -0.330 0.000 4.167 151 C HA -0.211 4.249 4.460 0.000 0.000 0.302 151 C C 0.826 175.794 174.990 -0.036 0.000 1.384 151 C CA 1.233 60.119 59.018 -0.220 0.000 2.041 151 C CB -2.145 25.434 27.740 -0.268 0.000 1.303 151 C HN 1.019 nan 8.230 nan 0.000 0.718 152 E N -2.202 118.008 120.200 0.017 0.000 3.673 152 E HA -0.223 4.127 4.350 0.000 0.000 0.309 152 E C 0.328 176.969 176.600 0.068 0.000 0.819 152 E CA 1.520 57.956 56.400 0.060 0.000 1.111 152 E CB -0.695 29.036 29.700 0.051 0.000 1.561 152 E HN 0.861 nan 8.360 nan 0.000 0.450 153 R N -0.119 120.427 120.500 0.077 0.000 2.532 153 R HA 0.581 4.921 4.340 0.000 0.000 0.295 153 R C -0.116 176.227 176.300 0.072 0.000 0.968 153 R CA -0.685 55.459 56.100 0.073 0.000 0.916 153 R CB 1.918 32.271 30.300 0.089 0.000 1.124 153 R HN -0.180 nan 8.270 nan 0.000 0.463 154 V N 3.269 123.204 119.914 0.035 0.000 2.398 154 V HA 0.427 4.547 4.120 0.000 0.000 0.286 154 V C 0.054 176.148 176.094 0.001 0.000 1.026 154 V CA -0.712 61.599 62.300 0.018 0.000 0.868 154 V CB 1.382 33.197 31.823 -0.013 0.000 0.982 154 V HN 0.669 nan 8.190 nan 0.000 0.443 155 R N 2.643 123.138 120.500 -0.008 0.000 2.637 155 R HA 0.441 4.781 4.340 0.000 0.000 0.291 155 R C -1.056 175.217 176.300 -0.045 0.000 0.963 155 R CA -0.667 55.414 56.100 -0.030 0.000 0.901 155 R CB 1.627 31.899 30.300 -0.047 0.000 1.160 155 R HN 0.722 nan 8.270 nan 0.000 0.457 156 D N 4.850 125.226 120.400 -0.040 0.000 2.365 156 D HA 0.092 4.732 4.640 0.000 0.000 0.237 156 D C 0.872 177.141 176.300 -0.052 0.000 1.190 156 D CA -0.171 53.808 54.000 -0.035 0.000 0.867 156 D CB 1.024 41.813 40.800 -0.018 0.000 1.050 156 D HN 0.611 nan 8.370 nan 0.000 0.491 157 L N 3.251 124.421 121.223 -0.088 0.000 2.465 157 L HA -0.003 4.337 4.340 0.000 0.000 0.224 157 L C 1.702 178.560 176.870 -0.020 0.000 1.145 157 L CA 0.500 55.267 54.840 -0.122 0.000 0.834 157 L CB 0.027 41.869 42.059 -0.361 0.000 0.944 157 L HN 0.444 nan 8.230 nan 0.000 0.451 158 L N -0.754 120.484 121.223 0.025 0.000 2.700 158 L HA 0.159 4.499 4.340 0.000 0.000 0.234 158 L C 0.242 177.124 176.870 0.020 0.000 1.156 158 L CA 0.080 54.950 54.840 0.050 0.000 0.946 158 L CB -0.090 42.011 42.059 0.069 0.000 1.216 158 L HN 0.173 nan 8.230 nan 0.000 0.493 159 N N -0.278 118.423 118.700 0.002 0.000 2.666 159 N HA 0.196 4.936 4.740 0.000 0.000 0.253 159 N C -2.141 173.360 175.510 -0.014 0.000 1.621 159 N CA -1.000 52.048 53.050 -0.004 0.000 0.785 159 N CB 0.864 39.349 38.487 -0.003 0.000 1.332 159 N HN -0.215 nan 8.380 nan 0.000 0.514 160 P HA -0.091 nan 4.420 nan 0.000 0.220 160 P C 1.229 178.515 177.300 -0.022 0.000 1.148 160 P CA 0.820 63.905 63.100 -0.025 0.000 0.803 160 P CB 0.378 32.063 31.700 -0.025 0.000 0.782 161 K N -0.451 119.940 120.400 -0.015 0.000 2.173 161 K HA -0.154 4.166 4.320 0.000 0.000 0.207 161 K C 0.893 177.485 176.600 -0.014 0.000 1.046 161 K CA 0.825 57.104 56.287 -0.013 0.000 0.929 161 K CB -0.571 31.924 32.500 -0.009 0.000 0.720 161 K HN 0.304 nan 8.250 nan 0.000 0.453 162 N N 0.904 119.595 118.700 -0.015 0.000 2.434 162 N HA 0.007 4.747 4.740 0.000 0.000 0.272 162 N C 0.141 175.640 175.510 -0.019 0.000 1.040 162 N CA -0.144 52.898 53.050 -0.014 0.000 0.956 162 N CB 0.618 39.098 38.487 -0.012 0.000 1.108 162 N HN -0.166 nan 8.380 nan 0.000 0.481 163 K N 2.172 122.562 120.400 -0.017 0.000 2.440 163 K HA 0.170 4.490 4.320 0.000 0.000 0.206 163 K C 0.156 176.747 176.600 -0.015 0.000 1.025 163 K CA -0.219 56.056 56.287 -0.020 0.000 1.135 163 K CB 0.756 33.244 32.500 -0.019 0.000 0.856 163 K HN 0.645 nan 8.250 nan 0.000 0.502 164 G N 1.588 110.381 108.800 -0.012 0.000 2.389 164 G HA2 0.191 4.151 3.960 0.000 0.000 0.317 164 G HA3 0.191 4.151 3.960 0.000 0.000 0.317 164 G C -0.428 174.467 174.900 -0.009 0.000 1.137 164 G CA -0.629 44.467 45.100 -0.008 0.000 0.870 164 G HN 0.241 nan 8.290 nan 0.000 0.496 165 N N 1.377 120.075 118.700 -0.003 0.000 2.444 165 N HA 0.331 5.071 4.740 0.000 0.000 0.271 165 N C -0.023 175.480 175.510 -0.011 0.000 1.069 165 N CA -0.690 52.359 53.050 -0.002 0.000 0.965 165 N CB 1.361 39.856 38.487 0.013 0.000 1.092 165 N HN 0.332 nan 8.380 nan 0.000 0.476 166 L N 0.845 122.055 121.223 -0.022 0.000 2.439 166 L HA 0.247 4.587 4.340 0.000 0.000 0.269 166 L C 1.240 178.072 176.870 -0.063 0.000 1.179 166 L CA -0.589 54.227 54.840 -0.040 0.000 0.828 166 L CB 0.413 42.445 42.059 -0.045 0.000 1.106 166 L HN 0.582 nan 8.230 nan 0.000 0.467 167 R N 1.630 122.079 120.500 -0.085 0.000 2.298 167 R HA 0.362 4.702 4.340 0.000 0.000 0.310 167 R C -1.065 175.093 176.300 -0.237 0.000 1.068 167 R CA -0.537 55.495 56.100 -0.115 0.000 0.957 167 R CB 1.055 31.301 30.300 -0.090 0.000 1.003 167 R HN 0.431 nan 8.270 nan 0.000 0.454 168 V N 6.293 126.048 119.914 -0.265 0.000 2.461 168 V HA 0.337 4.457 4.120 0.000 0.000 0.275 168 V C 0.449 176.146 176.094 -0.662 0.000 1.047 168 V CA -0.097 61.888 62.300 -0.525 0.000 0.955 168 V CB 1.077 32.577 31.823 -0.538 0.000 0.988 168 V HN 0.820 nan 8.190 nan 0.000 0.471 169 R N 3.012 123.004 120.500 -0.846 0.000 2.930 169 R HA 0.690 5.030 4.340 0.000 0.000 0.257 169 R C -1.126 174.941 176.300 -0.388 0.000 1.107 169 R CA -1.066 54.695 56.100 -0.565 0.000 0.999 169 R CB 1.979 31.936 30.300 -0.571 0.000 1.209 169 R HN 0.606 nan 8.270 nan 0.000 0.486 170 E N 0.836 121.118 120.200 0.137 0.000 2.141 170 E HA 0.128 4.478 4.350 0.000 0.000 0.259 170 E C -1.410 175.402 176.600 0.353 0.000 0.883 170 E CA -0.512 56.095 56.400 0.345 0.000 0.744 170 E CB 0.495 30.498 29.700 0.505 0.000 1.150 170 E HN 0.461 nan 8.360 nan 0.000 0.420 171 H N 5.723 125.009 119.070 0.360 0.000 2.848 171 H HA 0.133 4.689 4.556 0.000 0.000 0.341 171 H C -1.395 174.012 175.328 0.132 0.000 1.060 171 H CA -1.121 55.059 56.048 0.222 0.000 1.444 171 H CB 1.216 30.980 29.762 0.003 0.000 1.446 171 H HN 0.468 nan 8.280 nan 0.000 0.583 172 P HA -0.185 nan 4.420 nan 0.000 0.218 172 P C 0.724 178.066 177.300 0.069 0.000 1.146 172 P CA 1.377 64.430 63.100 -0.077 0.000 0.813 172 P CB 0.542 32.140 31.700 -0.169 0.000 0.778 173 L N -2.602 118.784 121.223 0.271 0.000 2.902 173 L HA 0.224 4.564 4.340 0.000 0.000 0.254 173 L C 2.034 179.030 176.870 0.212 0.000 1.115 173 L CA 0.181 55.167 54.840 0.242 0.000 0.947 173 L CB 0.139 42.317 42.059 0.197 0.000 1.369 173 L HN -0.227 nan 8.230 nan 0.000 0.538 174 L N -0.387 121.007 121.223 0.285 0.000 2.728 174 L HA 0.491 4.831 4.340 0.000 0.000 0.238 174 L C 0.862 177.757 176.870 0.042 0.000 1.143 174 L CA 0.116 54.950 54.840 -0.009 0.000 0.937 174 L CB 0.048 41.883 42.059 -0.374 0.000 1.225 174 L HN 0.240 nan 8.230 nan 0.000 0.507 175 G N 1.084 109.978 108.800 0.156 0.000 2.685 175 G HA2 -0.164 3.796 3.960 0.000 0.000 0.387 175 G HA3 -0.164 3.796 3.960 0.000 0.000 0.387 175 G C -2.899 172.128 174.900 0.212 0.000 1.324 175 G CA -0.906 44.287 45.100 0.155 0.000 0.878 175 G HN -0.017 nan 8.290 nan 0.000 0.527 176 P HA 0.490 nan 4.420 nan 0.000 0.271 176 P C -0.916 176.408 177.300 0.040 0.000 1.218 176 P CA 0.573 63.633 63.100 -0.066 0.000 0.780 176 P CB 0.620 32.105 31.700 -0.358 0.000 0.901 177 Y N -1.156 118.984 120.300 -0.267 0.000 2.677 177 Y HA 0.510 5.060 4.550 0.000 0.000 0.334 177 Y C -1.721 174.057 175.900 -0.205 0.000 1.196 177 Y CA -1.562 56.429 58.100 -0.183 0.000 1.059 177 Y CB 0.236 38.635 38.460 -0.101 0.000 1.315 177 Y HN 0.059 nan 8.280 nan 0.000 0.455 178 V N 2.389 122.218 119.914 -0.142 0.000 2.364 178 V HA 0.240 4.360 4.120 0.000 0.000 0.272 178 V C 0.097 176.125 176.094 -0.109 0.000 1.036 178 V CA -0.625 61.550 62.300 -0.209 0.000 0.880 178 V CB 0.968 32.731 31.823 -0.099 0.000 0.991 178 V HN 0.813 nan 8.190 nan 0.000 0.460 179 E N 4.529 124.589 120.200 -0.234 0.000 2.366 179 E HA 0.016 4.366 4.350 0.000 0.000 0.266 179 E C -0.009 176.597 176.600 0.010 0.000 1.015 179 E CA 0.034 56.407 56.400 -0.044 0.000 0.906 179 E CB 0.217 29.857 29.700 -0.100 0.000 0.979 179 E HN 0.754 nan 8.360 nan 0.000 0.443 180 D N 2.121 122.560 120.400 0.064 0.000 2.981 180 D HA -0.219 4.421 4.640 0.000 0.000 0.223 180 D C -0.509 175.803 176.300 0.020 0.000 1.151 180 D CA 0.521 54.543 54.000 0.037 0.000 0.827 180 D CB -1.052 39.760 40.800 0.020 0.000 1.101 180 D HN 0.293 nan 8.370 nan 0.000 0.426 181 L N 0.986 122.225 121.223 0.025 0.000 2.331 181 L HA 0.255 4.596 4.340 0.000 0.000 0.278 181 L C 0.287 177.165 176.870 0.013 0.000 1.106 181 L CA -0.033 54.814 54.840 0.011 0.000 0.824 181 L CB 1.251 43.315 42.059 0.009 0.000 1.142 181 L HN -0.088 nan 8.230 nan 0.000 0.443 182 S N 4.814 120.518 115.700 0.007 0.000 2.552 182 S HA 0.121 4.591 4.470 0.000 0.000 0.289 182 S C 0.051 174.650 174.600 -0.002 0.000 1.304 182 S CA -0.052 58.151 58.200 0.005 0.000 1.063 182 S CB 0.050 63.254 63.200 0.007 0.000 0.848 182 S HN 0.544 nan 8.310 nan 0.000 0.499 183 K N 3.794 124.191 120.400 -0.005 0.000 2.664 183 K HA 0.352 4.672 4.320 0.000 0.000 0.234 183 K C -1.353 175.243 176.600 -0.007 0.000 0.980 183 K CA -0.289 55.989 56.287 -0.014 0.000 0.996 183 K CB 0.259 32.750 32.500 -0.014 0.000 1.190 183 K HN 0.530 nan 8.250 nan 0.000 0.479 184 L N 3.096 124.315 121.223 -0.007 0.000 2.289 184 L HA 0.550 4.891 4.340 0.000 0.000 0.285 184 L C 0.383 177.265 176.870 0.021 0.000 1.049 184 L CA -0.943 53.901 54.840 0.007 0.000 0.804 184 L CB 1.607 43.671 42.059 0.009 0.000 1.195 184 L HN 0.593 nan 8.230 nan 0.000 0.428 185 A N 3.589 126.428 122.820 0.031 0.000 2.363 185 A HA 0.629 4.949 4.320 0.000 0.000 0.270 185 A C -0.207 177.423 177.584 0.076 0.000 1.121 185 A CA -0.404 51.667 52.037 0.057 0.000 0.800 185 A CB 0.705 19.735 19.000 0.051 0.000 1.052 185 A HN 0.590 nan 8.150 nan 0.000 0.493 186 V N 0.196 120.190 119.914 0.134 0.000 2.789 186 V HA 0.779 4.899 4.120 0.000 0.000 0.311 186 V C 0.285 176.530 176.094 0.251 0.000 1.073 186 V CA 0.152 62.542 62.300 0.150 0.000 0.921 186 V CB 1.315 33.239 31.823 0.168 0.000 1.009 186 V HN 1.105 nan 8.190 nan 0.000 0.426 187 T N -1.219 113.410 114.554 0.125 0.000 3.085 187 T HA 0.475 4.825 4.350 0.000 0.000 0.264 187 T C 0.460 175.153 174.700 -0.012 0.000 1.019 187 T CA 0.401 62.610 62.100 0.183 0.000 0.910 187 T CB -0.424 68.510 68.868 0.110 0.000 1.059 187 T HN 1.605 nan 8.240 nan 0.000 0.542 188 S N -0.375 115.012 115.700 -0.522 0.000 2.565 188 S HA 0.434 4.904 4.470 0.000 0.000 0.269 188 S C 0.117 173.874 174.600 -1.404 0.000 1.153 188 S CA -0.851 56.812 58.200 -0.896 0.000 0.835 188 S CB 1.005 63.993 63.200 -0.354 0.000 1.122 188 S HN 0.047 nan 8.310 nan 0.000 0.462 189 Y N 2.652 122.209 120.300 -1.239 0.000 2.224 189 Y HA -0.056 4.494 4.550 0.000 0.000 0.289 189 Y C 1.805 177.497 175.900 -0.347 0.000 1.146 189 Y CA 2.250 59.957 58.100 -0.655 0.000 1.182 189 Y CB -0.654 37.668 38.460 -0.229 0.000 0.983 189 Y HN 0.751 nan 8.280 nan 0.000 0.524 190 N N 0.718 119.098 118.700 -0.533 0.000 2.120 190 N HA -0.180 4.560 4.740 0.000 0.000 0.188 190 N C 1.407 176.684 175.510 -0.388 0.000 1.024 190 N CA 1.639 54.397 53.050 -0.487 0.000 0.852 190 N CB -0.483 37.852 38.487 -0.255 0.000 1.003 190 N HN 0.489 nan 8.380 nan 0.000 0.424 191 D N 0.813 121.021 120.400 -0.321 0.000 2.117 191 D HA -0.085 4.555 4.640 0.000 0.000 0.198 191 D C 2.024 178.224 176.300 -0.167 0.000 0.982 191 D CA 0.384 54.261 54.000 -0.204 0.000 0.828 191 D CB -0.150 40.556 40.800 -0.157 0.000 0.967 191 D HN 0.268 nan 8.370 nan 0.000 0.464 192 I N 0.560 121.016 120.570 -0.189 0.000 2.394 192 I HA -0.285 3.885 4.170 0.000 0.000 0.251 192 I C 2.237 178.308 176.117 -0.076 0.000 1.136 192 I CA 1.015 62.301 61.300 -0.024 0.000 1.425 192 I CB 0.197 38.303 38.000 0.176 0.000 1.079 192 I HN -0.122 nan 8.210 nan 0.000 0.425 193 Q N 0.795 120.405 119.800 -0.317 0.000 2.172 193 Q HA -0.211 4.129 4.340 0.000 0.000 0.200 193 Q C 1.612 177.502 176.000 -0.183 0.000 0.964 193 Q CA 1.673 57.276 55.803 -0.332 0.000 0.855 193 Q CB -0.081 28.244 28.738 -0.689 0.000 0.918 193 Q HN 0.436 nan 8.270 nan 0.000 0.444 194 D N -0.368 119.932 120.400 -0.166 0.000 2.144 194 D HA -0.105 4.535 4.640 0.000 0.000 0.200 194 D C 1.716 178.003 176.300 -0.022 0.000 0.978 194 D CA 0.862 54.808 54.000 -0.091 0.000 0.833 194 D CB -0.026 40.721 40.800 -0.088 0.000 0.961 194 D HN 0.308 nan 8.370 nan 0.000 0.470 195 L N 0.151 121.376 121.223 0.004 0.000 2.093 195 L HA -0.098 4.242 4.340 0.000 0.000 0.208 195 L C 2.539 179.504 176.870 0.158 0.000 1.085 195 L CA 0.662 55.548 54.840 0.077 0.000 0.755 195 L CB -0.266 41.843 42.059 0.085 0.000 0.904 195 L HN 0.063 nan 8.230 nan 0.000 0.435 196 M N -0.117 119.559 119.600 0.127 0.000 2.086 196 M HA -0.228 4.253 4.480 0.000 0.000 0.261 196 M C 1.742 178.119 176.300 0.127 0.000 1.067 196 M CA 1.897 57.267 55.300 0.117 0.000 1.116 196 M CB -0.139 32.410 32.600 -0.085 0.000 1.348 196 M HN 0.194 nan 8.290 nan 0.000 0.407 197 D N -0.313 120.112 120.400 0.041 0.000 2.117 197 D HA -0.162 4.478 4.640 0.000 0.000 0.197 197 D C 2.047 178.382 176.300 0.059 0.000 0.987 197 D CA 1.690 55.709 54.000 0.031 0.000 0.829 197 D CB -0.450 40.342 40.800 -0.014 0.000 0.961 197 D HN 0.377 nan 8.370 nan 0.000 0.460 198 S N -0.066 115.672 115.700 0.064 0.000 2.368 198 S HA -0.089 4.381 4.470 0.000 0.000 0.225 198 S C 2.136 176.787 174.600 0.084 0.000 1.030 198 S CA 1.804 60.039 58.200 0.057 0.000 0.999 198 S CB -0.528 62.701 63.200 0.048 0.000 0.844 198 S HN 0.297 nan 8.310 nan 0.000 0.459 199 G N 1.656 110.563 108.800 0.179 0.000 2.418 199 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 199 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 199 G C 1.520 176.478 174.900 0.097 0.000 1.158 199 G CA 0.782 45.995 45.100 0.188 0.000 0.771 199 G HN 0.543 nan 8.290 nan 0.000 0.545 200 N N 0.692 119.513 118.700 0.203 0.000 2.223 200 N HA -0.048 4.692 4.740 0.000 0.000 0.185 200 N C 2.077 177.607 175.510 0.034 0.000 1.016 200 N CA 0.806 53.928 53.050 0.119 0.000 0.863 200 N CB -0.158 38.399 38.487 0.117 0.000 0.983 200 N HN 0.389 nan 8.380 nan 0.000 0.429 201 K N 0.318 120.733 120.400 0.026 0.000 2.228 201 K HA 0.147 4.467 4.320 0.000 0.000 0.202 201 K C 1.438 178.026 176.600 -0.021 0.000 1.051 201 K CA 0.654 56.941 56.287 0.001 0.000 0.960 201 K CB 0.169 32.671 32.500 0.002 0.000 0.743 201 K HN 0.063 nan 8.250 nan 0.000 0.458 202 A N 1.443 124.245 122.820 -0.031 0.000 2.278 202 A HA 0.061 4.381 4.320 0.000 0.000 0.212 202 A C 0.442 177.975 177.584 -0.086 0.000 1.213 202 A CA 0.001 52.005 52.037 -0.055 0.000 0.840 202 A CB -0.087 18.880 19.000 -0.054 0.000 0.866 202 A HN 0.103 nan 8.150 nan 0.000 0.489 203 R N 0.252 120.702 120.500 -0.083 0.000 2.577 203 R HA 0.377 4.717 4.340 0.000 0.000 0.269 203 R C 0.300 176.542 176.300 -0.096 0.000 1.084 203 R CA 0.389 56.428 56.100 -0.102 0.000 1.163 203 R CB 0.469 30.719 30.300 -0.084 0.000 1.100 203 R HN 0.331 nan 8.270 nan 0.000 0.547 204 T N -1.086 113.392 114.554 -0.127 0.000 2.780 204 T HA 0.527 4.877 4.350 0.000 0.000 0.294 204 T C 0.030 174.677 174.700 -0.088 0.000 0.949 204 T CA -0.536 61.477 62.100 -0.145 0.000 1.074 204 T CB 0.695 69.395 68.868 -0.279 0.000 0.910 204 T HN 0.321 nan 8.240 nan 0.000 0.501 214 S N 2.549 118.256 115.700 0.012 0.000 2.422 214 S HA 0.656 5.126 4.470 0.000 0.000 0.308 214 S C 0.559 175.167 174.600 0.014 0.000 1.097 214 S CA -0.217 57.988 58.200 0.008 0.000 1.099 214 S CB 0.670 63.872 63.200 0.004 0.000 0.976 214 S HN 1.137 nan 8.310 nan 0.000 0.471 215 S N 5.196 120.902 115.700 0.010 0.000 2.548 215 S HA 0.427 4.897 4.470 0.000 0.000 0.277 215 S C 0.332 174.926 174.600 -0.009 0.000 1.315 215 S CA -0.699 57.511 58.200 0.016 0.000 1.050 215 S CB 0.559 63.766 63.200 0.011 0.000 0.918 215 S HN 0.777 nan 8.310 nan 0.000 0.497 216 R N 1.523 122.032 120.500 0.015 0.000 2.659 216 R HA 0.229 4.570 4.340 0.000 0.000 0.418 216 R C -0.192 175.988 176.300 -0.199 0.000 1.076 216 R CA -0.278 55.760 56.100 -0.103 0.000 1.093 216 R CB -0.578 29.649 30.300 -0.122 0.000 1.400 216 R HN 0.740 nan 8.270 nan 0.000 0.583 217 S N 0.324 115.978 115.700 -0.078 0.000 2.621 217 S HA 0.544 5.014 4.470 0.000 0.000 0.302 217 S C -0.288 174.149 174.600 -0.272 0.000 1.093 217 S CA -0.712 57.401 58.200 -0.145 0.000 1.017 217 S CB 1.733 65.020 63.200 0.144 0.000 1.077 217 S HN 0.224 nan 8.310 nan 0.000 0.517 218 H N 0.450 119.574 119.070 0.090 0.000 2.499 218 H HA 0.737 5.293 4.556 0.000 0.000 0.340 218 H C -0.291 175.089 175.328 0.086 0.000 1.148 218 H CA -0.578 55.520 56.048 0.083 0.000 1.215 218 H CB 1.693 31.499 29.762 0.074 0.000 1.529 218 H HN 0.922 nan 8.280 nan 0.000 0.510 219 A N 2.434 125.394 122.820 0.233 0.000 2.343 219 A HA 0.549 4.869 4.320 0.000 0.000 0.316 219 A C -0.739 177.025 177.584 0.300 0.000 1.104 219 A CA -0.637 51.528 52.037 0.213 0.000 0.768 219 A CB 0.980 20.109 19.000 0.215 0.000 1.213 219 A HN 0.399 nan 8.150 nan 0.000 0.456 220 V N 2.705 122.807 119.914 0.313 0.000 2.407 220 V HA 0.398 4.518 4.120 0.000 0.000 0.291 220 V C -1.080 175.285 176.094 0.452 0.000 1.018 220 V CA -0.260 62.228 62.300 0.314 0.000 0.842 220 V CB 1.146 33.078 31.823 0.182 0.000 0.996 220 V HN 0.792 nan 8.190 nan 0.000 0.426 221 F N 5.145 125.226 119.950 0.218 0.000 2.361 221 F HA 0.532 5.059 4.527 0.000 0.000 0.364 221 F C 0.278 176.100 175.800 0.037 0.000 1.117 221 F CA -0.158 57.871 58.000 0.048 0.000 1.071 221 F CB 0.848 39.698 39.000 -0.250 0.000 1.188 221 F HN 0.515 nan 8.300 nan 0.000 0.464 222 N N 6.587 125.143 118.700 -0.240 0.000 2.362 222 N HA 0.608 5.348 4.740 0.000 0.000 0.298 222 N C -1.340 174.020 175.510 -0.250 0.000 1.048 222 N CA -0.737 52.230 53.050 -0.138 0.000 0.858 222 N CB 2.016 40.465 38.487 -0.064 0.000 1.218 222 N HN 0.431 nan 8.380 nan 0.000 0.488 223 I N 2.822 123.345 120.570 -0.079 0.000 2.466 223 I HA 0.353 4.523 4.170 0.000 0.000 0.289 223 I C -0.747 175.377 176.117 0.012 0.000 1.026 223 I CA -0.723 60.548 61.300 -0.048 0.000 1.078 223 I CB 1.798 39.812 38.000 0.023 0.000 1.249 223 I HN 0.334 nan 8.210 nan 0.000 0.429 224 I N 6.500 127.079 120.570 0.015 0.000 2.306 224 I HA 0.206 4.377 4.170 0.000 0.000 0.288 224 I C -0.591 175.591 176.117 0.109 0.000 1.036 224 I CA -0.350 60.974 61.300 0.040 0.000 1.221 224 I CB 0.771 38.774 38.000 0.005 0.000 1.385 224 I HN 0.368 nan 8.210 nan 0.000 0.472 225 F N 6.709 126.610 119.950 -0.081 0.000 2.334 225 F HA 0.438 4.965 4.527 0.000 0.000 0.367 225 F C 0.119 175.866 175.800 -0.088 0.000 1.115 225 F CA -0.611 57.320 58.000 -0.116 0.000 1.116 225 F CB 0.866 39.749 39.000 -0.194 0.000 1.230 225 F HN 0.290 nan 8.300 nan 0.000 0.484 226 T N 6.461 120.876 114.554 -0.233 0.000 2.767 226 T HA 0.353 4.703 4.350 0.000 0.000 0.284 226 T C -0.522 173.903 174.700 -0.459 0.000 0.973 226 T CA -0.536 61.370 62.100 -0.323 0.000 0.996 226 T CB 1.041 69.824 68.868 -0.142 0.000 0.927 226 T HN 0.511 nan 8.240 nan 0.000 0.456 227 Q N 2.585 122.087 119.800 -0.496 0.000 2.333 227 Q HA 0.374 4.714 4.340 0.000 0.000 0.265 227 Q C -0.623 175.170 176.000 -0.346 0.000 0.989 227 Q CA -0.687 54.838 55.803 -0.464 0.000 0.842 227 Q CB 1.986 30.482 28.738 -0.404 0.000 1.262 227 Q HN 0.428 nan 8.270 nan 0.000 0.451 228 K N 2.742 122.913 120.400 -0.381 0.000 2.293 228 K HA 0.399 4.720 4.320 0.000 0.000 0.267 228 K C -0.571 175.898 176.600 -0.218 0.000 1.010 228 K CA -0.560 55.581 56.287 -0.242 0.000 0.875 228 K CB 1.933 34.320 32.500 -0.189 0.000 1.106 228 K HN 0.269 nan 8.250 nan 0.000 0.450 229 R N 2.493 122.914 120.500 -0.131 0.000 2.255 229 R HA 0.137 4.477 4.340 0.000 0.000 0.326 229 R C -0.986 175.319 176.300 0.008 0.000 0.986 229 R CA -0.710 55.347 56.100 -0.072 0.000 0.847 229 R CB 0.578 30.842 30.300 -0.061 0.000 1.111 229 R HN 0.586 nan 8.270 nan 0.000 0.452 230 H N 2.057 121.076 119.070 -0.085 0.000 2.604 230 H HA 0.123 4.679 4.556 0.000 0.000 0.306 230 H C -1.018 174.283 175.328 -0.045 0.000 1.075 230 H CA -0.471 55.540 56.048 -0.061 0.000 1.357 230 H CB 0.917 30.645 29.762 -0.056 0.000 1.426 230 H HN 0.515 nan 8.280 nan 0.000 0.470 231 D N 3.662 123.936 120.400 -0.210 0.000 2.274 231 D HA 0.325 4.965 4.640 0.000 0.000 0.239 231 D C -0.798 175.312 176.300 -0.318 0.000 1.104 231 D CA -0.665 53.219 54.000 -0.192 0.000 0.840 231 D CB 0.857 41.575 40.800 -0.136 0.000 1.100 231 D HN 0.645 nan 8.370 nan 0.000 0.477 232 A N 4.471 127.187 122.820 -0.174 0.000 2.343 232 A HA 0.541 4.861 4.320 0.000 0.000 0.305 232 A C 0.686 178.215 177.584 -0.091 0.000 1.308 232 A CA 0.173 52.130 52.037 -0.133 0.000 0.949 232 A CB -0.249 18.738 19.000 -0.021 0.000 1.148 232 A HN 0.839 nan 8.150 nan 0.000 0.545 233 E N 1.091 121.229 120.200 -0.103 0.000 1.547 233 E HA -0.111 4.239 4.350 0.000 0.000 0.237 233 E C 0.494 177.052 176.600 -0.070 0.000 1.060 233 E CA 0.476 56.836 56.400 -0.066 0.000 1.460 233 E CB -0.887 28.781 29.700 -0.054 0.000 4.261 233 E HN 0.820 nan 8.360 nan 0.000 0.827 234 T N -0.300 114.200 114.554 -0.089 0.000 2.912 234 T HA 0.412 4.762 4.350 0.000 0.000 0.280 234 T C 0.079 174.698 174.700 -0.136 0.000 0.989 234 T CA -0.279 61.769 62.100 -0.088 0.000 0.995 234 T CB 1.209 70.034 68.868 -0.072 0.000 1.077 234 T HN 0.248 nan 8.240 nan 0.000 0.531 235 N N 2.222 120.857 118.700 -0.109 0.000 2.538 235 N HA 0.196 4.936 4.740 0.000 0.000 0.291 235 N C -0.048 175.406 175.510 -0.094 0.000 1.323 235 N CA -0.323 52.645 53.050 -0.136 0.000 0.934 235 N CB 0.191 38.647 38.487 -0.052 0.000 1.255 235 N HN 0.628 nan 8.380 nan 0.000 0.509 236 I N -1.240 119.268 120.570 -0.102 0.000 2.577 236 I HA 0.438 4.608 4.170 0.000 0.000 0.300 236 I C 0.001 176.080 176.117 -0.064 0.000 0.990 236 I CA -0.240 61.022 61.300 -0.063 0.000 1.283 236 I CB 0.802 38.768 38.000 -0.056 0.000 1.411 236 I HN -0.232 nan 8.210 nan 0.000 0.515 237 T N 4.215 118.753 114.554 -0.026 0.000 2.864 237 T HA 0.352 4.702 4.350 0.000 0.000 0.310 237 T C 0.212 174.889 174.700 -0.037 0.000 1.040 237 T CA -0.434 61.661 62.100 -0.009 0.000 0.977 237 T CB 0.634 69.520 68.868 0.029 0.000 0.976 237 T HN 0.887 nan 8.240 nan 0.000 0.459 238 T N 1.661 116.185 114.554 -0.049 0.000 2.814 238 T HA 0.431 4.781 4.350 0.000 0.000 0.297 238 T C 0.057 174.710 174.700 -0.078 0.000 0.956 238 T CA -0.695 61.369 62.100 -0.059 0.000 1.123 238 T CB 0.940 69.773 68.868 -0.058 0.000 0.902 238 T HN 0.491 nan 8.240 nan 0.000 0.528 239 E N 1.765 121.914 120.200 -0.084 0.000 2.283 239 E HA 0.422 4.772 4.350 0.000 0.000 0.267 239 E C -0.405 176.122 176.600 -0.121 0.000 1.045 239 E CA -0.814 55.520 56.400 -0.109 0.000 0.884 239 E CB 0.926 30.568 29.700 -0.098 0.000 1.106 239 E HN 0.577 nan 8.360 nan 0.000 0.408 240 K N 1.958 122.261 120.400 -0.160 0.000 2.578 240 K HA 0.361 4.681 4.320 0.000 0.000 0.250 240 K C -1.850 174.625 176.600 -0.209 0.000 0.955 240 K CA -0.535 55.650 56.287 -0.170 0.000 0.825 240 K CB 1.573 33.965 32.500 -0.180 0.000 1.151 240 K HN 0.219 nan 8.250 nan 0.000 0.432 241 V N 2.683 122.503 119.914 -0.157 0.000 2.487 241 V HA 0.452 4.572 4.120 0.000 0.000 0.298 241 V C -0.711 175.332 176.094 -0.086 0.000 1.028 241 V CA -0.800 61.417 62.300 -0.138 0.000 0.860 241 V CB 1.717 33.480 31.823 -0.101 0.000 0.991 241 V HN 0.851 nan 8.190 nan 0.000 0.427 242 S N 3.359 119.026 115.700 -0.054 0.000 2.561 242 S HA 0.632 5.102 4.470 0.000 0.000 0.303 242 S C -0.828 173.813 174.600 0.069 0.000 1.110 242 S CA -0.953 57.265 58.200 0.030 0.000 1.034 242 S CB 1.831 65.078 63.200 0.079 0.000 1.010 242 S HN 0.716 nan 8.310 nan 0.000 0.482 243 K N 3.065 123.504 120.400 0.064 0.000 2.227 243 K HA 0.496 4.816 4.320 0.000 0.000 0.280 243 K C -1.183 175.471 176.600 0.089 0.000 1.041 243 K CA -0.621 55.703 56.287 0.061 0.000 0.905 243 K CB 0.421 32.944 32.500 0.037 0.000 1.068 243 K HN 0.740 nan 8.250 nan 0.000 0.470 244 I N 3.417 124.042 120.570 0.091 0.000 2.328 244 I HA 0.146 4.316 4.170 0.000 0.000 0.287 244 I C -0.565 175.623 176.117 0.117 0.000 1.012 244 I CA -0.541 60.828 61.300 0.114 0.000 1.195 244 I CB 1.864 39.932 38.000 0.113 0.000 1.350 244 I HN 0.496 nan 8.210 nan 0.000 0.464 245 S N 7.676 123.454 115.700 0.130 0.000 2.474 245 S HA 0.609 5.079 4.470 0.000 0.000 0.321 245 S C -0.359 174.350 174.600 0.183 0.000 1.080 245 S CA -0.583 57.702 58.200 0.143 0.000 1.106 245 S CB 0.996 64.264 63.200 0.114 0.000 0.984 245 S HN 0.372 nan 8.310 nan 0.000 0.464 246 L N 3.652 125.007 121.223 0.220 0.000 2.316 246 L HA 0.600 4.940 4.340 0.000 0.000 0.280 246 L C -0.839 176.171 176.870 0.234 0.000 1.006 246 L CA -0.812 54.155 54.840 0.212 0.000 0.836 246 L CB 1.338 43.505 42.059 0.179 0.000 1.221 246 L HN 0.303 nan 8.230 nan 0.000 0.418 247 V N 1.426 121.484 119.914 0.239 0.000 2.459 247 V HA 0.331 4.451 4.120 0.000 0.000 0.295 247 V C -0.679 175.564 176.094 0.249 0.000 1.029 247 V CA -0.432 62.018 62.300 0.250 0.000 0.874 247 V CB 2.072 34.039 31.823 0.240 0.000 0.985 247 V HN 0.621 nan 8.190 nan 0.000 0.438 248 D N 4.509 125.050 120.400 0.234 0.000 2.464 248 D HA 0.444 5.084 4.640 0.000 0.000 0.243 248 D C -0.307 176.132 176.300 0.231 0.000 1.104 248 D CA -0.237 53.886 54.000 0.205 0.000 0.883 248 D CB 0.737 41.641 40.800 0.173 0.000 1.050 248 D HN 0.382 nan 8.370 nan 0.000 0.524 249 L N 1.691 123.063 121.223 0.249 0.000 2.453 249 L HA 0.565 4.905 4.340 0.000 0.000 0.261 249 L C 1.139 178.160 176.870 0.253 0.000 1.179 249 L CA -0.986 54.051 54.840 0.329 0.000 0.813 249 L CB 0.780 42.993 42.059 0.257 0.000 1.110 249 L HN 0.371 nan 8.230 nan 0.000 0.466 250 A N 0.755 123.768 122.820 0.321 0.000 2.332 250 A HA 0.542 4.862 4.320 0.000 0.000 0.258 250 A C 0.389 177.983 177.584 0.017 0.000 1.087 250 A CA 0.112 52.176 52.037 0.044 0.000 0.802 250 A CB 0.262 19.165 19.000 -0.162 0.000 1.042 250 A HN 0.782 nan 8.150 nan 0.000 0.489 251 G N 0.245 109.021 108.800 -0.040 0.000 2.476 251 G HA2 0.478 4.438 3.960 0.000 0.000 0.269 251 G HA3 0.478 4.438 3.960 0.000 0.000 0.269 251 G C 0.235 175.065 174.900 -0.116 0.000 1.195 251 G CA 0.312 45.350 45.100 -0.102 0.000 0.843 251 G HN 1.166 nan 8.290 nan 0.000 0.545 252 S N 0.395 115.980 115.700 -0.191 0.000 2.646 252 S HA 0.509 4.979 4.470 0.000 0.000 0.276 252 S C -0.157 174.397 174.600 -0.078 0.000 1.222 252 S CA -0.837 57.279 58.200 -0.141 0.000 1.014 252 S CB 1.877 64.955 63.200 -0.203 0.000 0.991 252 S HN 0.690 nan 8.310 nan 0.000 0.533 270 N N 0.296 118.973 118.700 -0.038 0.000 2.356 270 N HA 0.052 4.792 4.740 0.000 0.000 0.178 270 N C 1.542 177.009 175.510 -0.071 0.000 1.075 270 N CA 1.026 54.053 53.050 -0.038 0.000 0.889 270 N CB 0.027 38.495 38.487 -0.032 0.000 0.999 270 N HN 0.687 nan 8.380 nan 0.000 0.464 271 I N -2.025 118.479 120.570 -0.109 0.000 2.676 271 I HA 0.027 4.197 4.170 0.000 0.000 0.259 271 I C 0.311 176.356 176.117 -0.120 0.000 1.194 271 I CA 1.242 62.430 61.300 -0.188 0.000 1.473 271 I CB -0.557 37.319 38.000 -0.206 0.000 1.096 271 I HN 0.068 nan 8.210 nan 0.000 0.443 272 N N 1.109 119.776 118.700 -0.055 0.000 2.197 272 N HA 0.082 4.822 4.740 0.000 0.000 0.228 272 N C 1.418 176.938 175.510 0.017 0.000 1.212 272 N CA -0.018 53.026 53.050 -0.011 0.000 0.883 272 N CB 0.981 39.458 38.487 -0.017 0.000 1.107 272 N HN 0.367 nan 8.380 nan 0.000 0.519 273 K N 0.973 121.382 120.400 0.014 0.000 2.009 273 K HA -0.041 4.279 4.320 0.000 0.000 0.210 273 K C 1.671 178.293 176.600 0.036 0.000 1.049 273 K CA 1.310 57.610 56.287 0.022 0.000 0.929 273 K CB 0.213 32.726 32.500 0.020 0.000 0.714 273 K HN -0.053 nan 8.250 nan 0.000 0.440 274 S N 1.223 116.962 115.700 0.066 0.000 2.365 274 S HA -0.184 4.286 4.470 0.000 0.000 0.225 274 S C 1.778 176.378 174.600 -0.000 0.000 1.039 274 S CA 1.276 59.502 58.200 0.044 0.000 1.033 274 S CB -0.307 62.940 63.200 0.079 0.000 0.887 274 S HN 0.206 nan 8.310 nan 0.000 0.447 275 L N 1.463 122.718 121.223 0.054 0.000 2.046 275 L HA -0.073 4.267 4.340 0.000 0.000 0.208 275 L C 2.401 179.275 176.870 0.006 0.000 1.077 275 L CA 1.823 56.685 54.840 0.035 0.000 0.747 275 L CB -1.354 40.756 42.059 0.084 0.000 0.896 275 L HN 0.258 nan 8.230 nan 0.000 0.432 276 T N -1.625 112.933 114.554 0.006 0.000 2.777 276 T HA -0.143 4.207 4.350 0.000 0.000 0.266 276 T C 1.708 176.405 174.700 -0.005 0.000 1.040 276 T CA 1.768 63.865 62.100 -0.004 0.000 1.141 276 T CB -0.361 68.512 68.868 0.008 0.000 0.868 276 T HN 0.383 nan 8.240 nan 0.000 0.444 277 T N 2.576 117.128 114.554 -0.003 0.000 2.746 277 T HA -0.032 4.318 4.350 0.000 0.000 0.267 277 T C 1.899 176.587 174.700 -0.019 0.000 1.039 277 T CA 0.801 62.895 62.100 -0.009 0.000 1.142 277 T CB -0.464 68.404 68.868 0.000 0.000 0.866 277 T HN 0.145 nan 8.240 nan 0.000 0.444 278 L N 1.696 122.901 121.223 -0.029 0.000 2.042 278 L HA 0.070 4.410 4.340 0.000 0.000 0.210 278 L C 2.522 179.369 176.870 -0.038 0.000 1.076 278 L CA 2.072 56.883 54.840 -0.048 0.000 0.749 278 L CB -1.207 40.807 42.059 -0.074 0.000 0.893 278 L HN 0.269 nan 8.230 nan 0.000 0.432 279 G N -0.600 108.164 108.800 -0.060 0.000 2.440 279 G HA2 -0.263 3.698 3.960 0.000 0.000 0.218 279 G HA3 -0.263 3.698 3.960 0.000 0.000 0.218 279 G C 1.637 176.635 174.900 0.163 0.000 1.154 279 G CA 0.909 45.977 45.100 -0.054 0.000 0.767 279 G HN 0.450 nan 8.290 nan 0.000 0.552 280 K N 0.013 120.456 120.400 0.072 0.000 2.057 280 K HA 0.033 4.353 4.320 0.000 0.000 0.206 280 K C 2.562 179.160 176.600 -0.003 0.000 1.050 280 K CA 0.876 57.192 56.287 0.049 0.000 0.935 280 K CB -0.348 32.156 32.500 0.007 0.000 0.715 280 K HN 0.225 nan 8.250 nan 0.000 0.439 281 V N 2.112 122.000 119.914 -0.043 0.000 2.343 281 V HA -0.232 3.888 4.120 0.000 0.000 0.247 281 V C 2.242 178.317 176.094 -0.031 0.000 1.051 281 V CA 1.547 63.781 62.300 -0.110 0.000 1.036 281 V CB -0.361 31.395 31.823 -0.113 0.000 0.654 281 V HN 0.264 nan 8.190 nan 0.000 0.451 282 I N -0.326 120.265 120.570 0.034 0.000 2.226 282 I HA -0.213 3.957 4.170 0.000 0.000 0.245 282 I C 2.550 178.712 176.117 0.074 0.000 1.100 282 I CA 1.530 62.878 61.300 0.080 0.000 1.374 282 I CB -0.310 37.772 38.000 0.137 0.000 1.057 282 I HN 0.268 nan 8.210 nan 0.000 0.413 283 S N 0.642 116.393 115.700 0.085 0.000 2.355 283 S HA -0.125 4.345 4.470 0.000 0.000 0.222 283 S C 2.250 176.852 174.600 0.003 0.000 1.031 283 S CA 1.269 59.489 58.200 0.034 0.000 0.993 283 S CB -0.308 62.918 63.200 0.044 0.000 0.859 283 S HN 0.531 nan 8.310 nan 0.000 0.453 284 A N 1.654 124.466 122.820 -0.012 0.000 1.877 284 A HA -0.033 4.287 4.320 0.000 0.000 0.216 284 A C 2.116 179.686 177.584 -0.024 0.000 1.186 284 A CA 1.245 53.261 52.037 -0.036 0.000 0.620 284 A CB -0.851 18.100 19.000 -0.082 0.000 0.822 284 A HN 0.449 nan 8.150 nan 0.000 0.443 285 L N -0.856 120.358 121.223 -0.015 0.000 2.083 285 L HA -0.212 4.128 4.340 0.000 0.000 0.209 285 L C 3.042 179.925 176.870 0.022 0.000 1.083 285 L CA 1.073 55.922 54.840 0.016 0.000 0.752 285 L CB -0.535 41.553 42.059 0.048 0.000 0.899 285 L HN 0.463 nan 8.230 nan 0.000 0.433 286 A N -0.433 122.398 122.820 0.019 0.000 1.968 286 A HA -0.202 4.118 4.320 0.000 0.000 0.217 286 A C 2.177 179.763 177.584 0.003 0.000 1.169 286 A CA 1.499 53.545 52.037 0.015 0.000 0.638 286 A CB -0.311 18.695 19.000 0.011 0.000 0.812 286 A HN 0.324 nan 8.150 nan 0.000 0.446 287 E N -0.168 120.030 120.200 -0.004 0.000 2.106 287 E HA -0.046 4.304 4.350 0.000 0.000 0.192 287 E C 1.132 177.729 176.600 -0.004 0.000 0.984 287 E CA 0.529 56.924 56.400 -0.008 0.000 0.806 287 E CB -0.327 29.365 29.700 -0.013 0.000 0.750 287 E HN 0.661 nan 8.360 nan 0.000 0.458 304 I N 3.467 123.953 120.570 -0.142 0.000 2.465 304 I HA 0.446 4.616 4.170 0.000 0.000 0.291 304 I C -2.221 173.720 176.117 -0.293 0.000 1.014 304 I CA -1.807 59.308 61.300 -0.308 0.000 1.093 304 I CB 2.328 39.961 38.000 -0.612 0.000 1.267 304 I HN 0.514 nan 8.210 nan 0.000 0.431 305 P HA 0.103 nan 4.420 nan 0.000 0.228 305 P C 0.384 177.619 177.300 -0.108 0.000 1.748 305 P CA -0.100 62.912 63.100 -0.146 0.000 0.909 305 P CB -0.152 31.488 31.700 -0.100 0.000 1.882 306 Y N 1.413 121.683 120.300 -0.050 0.000 2.114 306 Y HA -0.186 4.364 4.550 0.000 0.000 0.282 306 Y C 2.398 178.253 175.900 -0.074 0.000 1.165 306 Y CA 1.466 59.548 58.100 -0.031 0.000 1.148 306 Y CB -0.587 37.868 38.460 -0.009 0.000 0.972 306 Y HN 0.063 nan 8.280 nan 0.000 0.504 307 R N 0.427 120.899 120.500 -0.048 0.000 2.328 307 R HA -0.092 4.248 4.340 0.000 0.000 0.207 307 R C 0.912 177.119 176.300 -0.156 0.000 1.056 307 R CA 0.709 56.623 56.100 -0.310 0.000 1.016 307 R CB -0.582 29.415 30.300 -0.505 0.000 0.872 307 R HN 0.412 nan 8.270 nan 0.000 0.471 308 D N 0.825 121.188 120.400 -0.061 0.000 2.350 308 D HA -0.051 4.590 4.640 0.000 0.000 0.216 308 D C 0.337 176.645 176.300 0.013 0.000 0.968 308 D CA 0.732 54.712 54.000 -0.033 0.000 0.894 308 D CB 0.257 41.040 40.800 -0.029 0.000 0.909 308 D HN 0.230 nan 8.370 nan 0.000 0.520 309 S N -2.426 113.312 115.700 0.062 0.000 2.547 309 S HA 0.267 4.737 4.470 0.000 0.000 0.270 309 S C 0.704 175.428 174.600 0.206 0.000 1.150 309 S CA -0.844 57.420 58.200 0.107 0.000 0.850 309 S CB 1.643 64.885 63.200 0.070 0.000 1.118 309 S HN -0.210 nan 8.310 nan 0.000 0.461 310 V N 1.569 121.608 119.914 0.208 0.000 2.332 310 V HA -0.135 3.985 4.120 0.000 0.000 0.248 310 V C 2.335 178.523 176.094 0.156 0.000 1.055 310 V CA 2.264 64.701 62.300 0.229 0.000 1.038 310 V CB -0.910 30.994 31.823 0.135 0.000 0.651 310 V HN 0.821 nan 8.190 nan 0.000 0.450 311 L N 0.911 122.190 121.223 0.093 0.000 1.994 311 L HA -0.163 4.177 4.340 0.000 0.000 0.208 311 L C 2.735 179.629 176.870 0.040 0.000 1.071 311 L CA 2.882 57.729 54.840 0.013 0.000 0.745 311 L CB -1.004 40.980 42.059 -0.124 0.000 0.892 311 L HN 0.580 nan 8.230 nan 0.000 0.431 312 T N -4.200 110.408 114.554 0.089 0.000 2.951 312 T HA -0.210 4.140 4.350 0.000 0.000 0.268 312 T C 1.680 176.544 174.700 0.273 0.000 1.073 312 T CA 0.815 63.009 62.100 0.157 0.000 1.134 312 T CB -0.885 68.083 68.868 0.167 0.000 0.884 312 T HN 0.564 nan 8.240 nan 0.000 0.479 313 W N 2.236 123.563 121.300 0.046 0.000 2.378 313 W HA 0.197 4.857 4.660 0.000 0.000 0.313 313 W C 1.800 178.302 176.519 -0.028 0.000 1.197 313 W CA 0.143 57.502 57.345 0.022 0.000 1.304 313 W CB -0.998 28.474 29.460 0.020 0.000 1.148 313 W HN 0.250 nan 8.180 nan 0.000 0.494 314 L N 0.332 121.597 121.223 0.070 0.000 2.131 314 L HA -0.186 4.154 4.340 0.000 0.000 0.210 314 L C 2.146 179.000 176.870 -0.026 0.000 1.092 314 L CA 0.987 55.775 54.840 -0.086 0.000 0.759 314 L CB -0.799 41.201 42.059 -0.099 0.000 0.903 314 L HN -0.087 nan 8.230 nan 0.000 0.435 315 L N -0.869 120.355 121.223 0.001 0.000 2.629 315 L HA 0.064 4.404 4.340 0.000 0.000 0.230 315 L C 2.300 179.142 176.870 -0.047 0.000 1.151 315 L CA -0.093 54.733 54.840 -0.023 0.000 0.924 315 L CB -0.355 41.671 42.059 -0.056 0.000 1.137 315 L HN 0.210 nan 8.230 nan 0.000 0.457 316 R N 1.016 121.459 120.500 -0.095 0.000 2.133 316 R HA -0.219 4.121 4.340 0.000 0.000 0.245 316 R C 1.838 177.958 176.300 -0.300 0.000 1.137 316 R CA 1.880 57.742 56.100 -0.396 0.000 0.947 316 R CB 0.113 30.116 30.300 -0.494 0.000 0.865 316 R HN 0.294 nan 8.270 nan 0.000 0.437 317 E N 0.052 120.164 120.200 -0.147 0.000 2.274 317 E HA -0.116 4.234 4.350 0.000 0.000 0.194 317 E C 1.450 178.040 176.600 -0.016 0.000 0.996 317 E CA 1.077 57.434 56.400 -0.072 0.000 0.840 317 E CB -0.268 29.413 29.700 -0.032 0.000 0.772 317 E HN 0.549 nan 8.360 nan 0.000 0.491 318 N N -0.001 118.696 118.700 -0.004 0.000 2.354 318 N HA 0.026 4.767 4.740 0.000 0.000 0.179 318 N C 1.783 177.328 175.510 0.058 0.000 1.021 318 N CA 0.341 53.414 53.050 0.038 0.000 0.887 318 N CB 0.168 38.682 38.487 0.046 0.000 0.974 318 N HN 0.061 nan 8.380 nan 0.000 0.437 319 L N -1.062 120.189 121.223 0.047 0.000 2.084 319 L HA 0.135 4.475 4.340 0.000 0.000 0.202 319 L C 1.720 178.668 176.870 0.130 0.000 1.074 319 L CA 1.019 55.921 54.840 0.103 0.000 0.757 319 L CB -0.197 41.961 42.059 0.165 0.000 0.918 319 L HN 0.233 nan 8.230 nan 0.000 0.444 320 G N -0.990 107.891 108.800 0.135 0.000 3.969 320 G HA2 0.423 4.383 3.960 0.000 0.000 0.291 320 G HA3 0.423 4.383 3.960 0.000 0.000 0.291 320 G C 0.167 175.111 174.900 0.073 0.000 1.016 320 G CA 0.358 45.540 45.100 0.136 0.000 0.819 320 G HN 0.361 nan 8.290 nan 0.000 0.493 321 G N 0.215 109.035 108.800 0.033 0.000 2.990 321 G HA2 0.359 4.319 3.960 0.000 0.000 0.208 321 G HA3 0.359 4.319 3.960 0.000 0.000 0.208 321 G C -0.500 174.420 174.900 0.032 0.000 1.334 321 G CA -0.778 44.333 45.100 0.018 0.000 1.024 321 G HN 0.111 nan 8.290 nan 0.000 0.574 322 N N 0.193 118.914 118.700 0.035 0.000 2.605 322 N HA 0.353 5.093 4.740 0.000 0.000 0.258 322 N C -0.615 174.936 175.510 0.068 0.000 1.156 322 N CA 0.136 53.220 53.050 0.057 0.000 1.008 322 N CB 0.080 38.604 38.487 0.062 0.000 1.354 322 N HN 0.524 nan 8.380 nan 0.000 0.509 323 S N 2.451 118.182 115.700 0.051 0.000 2.542 323 S HA 0.390 4.860 4.470 0.000 0.000 0.276 323 S C -1.389 173.206 174.600 -0.008 0.000 1.148 323 S CA -0.968 57.262 58.200 0.050 0.000 0.886 323 S CB 0.728 63.963 63.200 0.059 0.000 1.109 323 S HN 0.390 nan 8.310 nan 0.000 0.458 324 R N 3.065 123.534 120.500 -0.051 0.000 2.205 324 R HA 0.412 4.753 4.340 0.000 0.000 0.342 324 R C -0.565 175.733 176.300 -0.002 0.000 1.058 324 R CA -0.162 55.851 56.100 -0.145 0.000 0.904 324 R CB 0.840 30.914 30.300 -0.376 0.000 1.089 324 R HN 0.673 nan 8.270 nan 0.000 0.471 325 T N 1.165 115.743 114.554 0.040 0.000 2.885 325 T HA 0.671 5.021 4.350 0.000 0.000 0.285 325 T C -0.587 174.189 174.700 0.126 0.000 1.019 325 T CA -0.587 61.589 62.100 0.127 0.000 1.010 325 T CB 2.030 71.009 68.868 0.186 0.000 1.022 325 T HN 0.615 nan 8.240 nan 0.000 0.466 326 A N 2.865 125.761 122.820 0.127 0.000 2.435 326 A HA 0.848 5.168 4.320 0.000 0.000 0.304 326 A C -0.863 176.614 177.584 -0.178 0.000 1.064 326 A CA -0.814 51.249 52.037 0.043 0.000 0.727 326 A CB 1.651 20.699 19.000 0.081 0.000 1.284 326 A HN 0.842 nan 8.150 nan 0.000 0.415 327 M N 2.687 122.091 119.600 -0.327 0.000 2.311 327 M HA 0.613 5.093 4.480 0.000 0.000 0.325 327 M C -1.866 174.216 176.300 -0.363 0.000 1.061 327 M CA -0.619 54.219 55.300 -0.771 0.000 0.957 327 M CB 1.564 33.707 32.600 -0.762 0.000 1.646 327 M HN 0.388 nan 8.290 nan 0.000 0.434 328 V N 4.564 124.288 119.914 -0.316 0.000 2.326 328 V HA 0.551 4.671 4.120 0.000 0.000 0.281 328 V C -0.024 176.020 176.094 -0.084 0.000 1.015 328 V CA -0.761 61.470 62.300 -0.115 0.000 0.823 328 V CB 1.014 32.821 31.823 -0.027 0.000 1.009 328 V HN 0.917 nan 8.190 nan 0.000 0.436 329 A N 4.483 127.242 122.820 -0.102 0.000 2.279 329 A HA 0.794 5.114 4.320 0.000 0.000 0.306 329 A C 0.563 178.127 177.584 -0.035 0.000 1.300 329 A CA -0.142 51.869 52.037 -0.043 0.000 0.925 329 A CB 0.400 19.312 19.000 -0.145 0.000 1.152 329 A HN 1.172 nan 8.150 nan 0.000 0.544 330 A N 3.440 126.264 122.820 0.008 0.000 2.366 330 A HA 0.640 4.960 4.320 0.000 0.000 0.272 330 A C -0.238 177.332 177.584 -0.025 0.000 1.135 330 A CA -0.156 51.878 52.037 -0.005 0.000 0.804 330 A CB -0.000 19.004 19.000 0.007 0.000 1.064 330 A HN 0.844 nan 8.150 nan 0.000 0.499 331 L N 2.162 123.363 121.223 -0.037 0.000 2.365 331 L HA 0.497 4.837 4.340 0.000 0.000 0.273 331 L C 0.514 177.354 176.870 -0.050 0.000 1.000 331 L CA -0.604 54.209 54.840 -0.045 0.000 0.819 331 L CB 2.072 44.101 42.059 -0.051 0.000 1.284 331 L HN 0.706 nan 8.230 nan 0.000 0.418 332 S N 3.195 118.875 115.700 -0.033 0.000 2.565 332 S HA 0.401 4.871 4.470 0.000 0.000 0.274 332 S C -1.598 172.978 174.600 -0.041 0.000 1.309 332 S CA -1.090 57.097 58.200 -0.020 0.000 1.043 332 S CB 1.077 64.291 63.200 0.022 0.000 0.939 332 S HN 0.562 nan 8.310 nan 0.000 0.504 333 P HA 0.225 nan 4.420 nan 0.000 0.251 333 P C 0.065 177.368 177.300 0.006 0.000 1.223 333 P CA 0.054 63.023 63.100 -0.218 0.000 0.796 333 P CB -0.001 31.258 31.700 -0.736 0.000 1.068 334 A N 1.615 124.544 122.820 0.182 0.000 2.388 334 A HA 0.194 4.514 4.320 0.000 0.000 0.257 334 A C 1.138 178.848 177.584 0.209 0.000 1.095 334 A CA -0.157 52.077 52.037 0.328 0.000 0.791 334 A CB 0.183 19.371 19.000 0.314 0.000 1.029 334 A HN 0.011 nan 8.150 nan 0.000 0.489 335 D N 2.288 122.809 120.400 0.200 0.000 2.123 335 D HA -0.296 4.344 4.640 0.000 0.000 0.196 335 D C 1.470 177.859 176.300 0.149 0.000 0.992 335 D CA 1.937 56.033 54.000 0.161 0.000 0.833 335 D CB -0.856 40.010 40.800 0.110 0.000 0.954 335 D HN 0.710 nan 8.370 nan 0.000 0.455 336 I N -2.404 118.236 120.570 0.116 0.000 2.657 336 I HA -0.106 4.064 4.170 0.000 0.000 0.261 336 I C 0.652 176.836 176.117 0.112 0.000 1.212 336 I CA 1.190 62.547 61.300 0.096 0.000 1.453 336 I CB -0.409 37.630 38.000 0.065 0.000 1.092 336 I HN -0.165 nan 8.210 nan 0.000 0.452 337 N N 0.026 118.803 118.700 0.127 0.000 2.273 337 N HA 0.036 4.776 4.740 0.000 0.000 0.231 337 N C 1.002 176.583 175.510 0.118 0.000 1.134 337 N CA -0.134 52.978 53.050 0.104 0.000 0.856 337 N CB 0.025 38.556 38.487 0.072 0.000 1.068 337 N HN 0.491 nan 8.380 nan 0.000 0.510 338 Y N 2.261 122.594 120.300 0.055 0.000 2.069 338 Y HA -0.311 4.239 4.550 0.000 0.000 0.278 338 Y C 1.595 177.531 175.900 0.061 0.000 1.175 338 Y CA 1.975 60.111 58.100 0.060 0.000 1.134 338 Y CB 0.110 38.606 38.460 0.061 0.000 0.965 338 Y HN 0.036 nan 8.280 nan 0.000 0.498 339 D N -0.087 120.356 120.400 0.071 0.000 2.097 339 D HA -0.165 4.475 4.640 0.000 0.000 0.195 339 D C 1.925 178.189 176.300 -0.061 0.000 0.989 339 D CA 1.816 55.806 54.000 -0.016 0.000 0.827 339 D CB -0.296 40.567 40.800 0.104 0.000 0.966 339 D HN 0.484 nan 8.370 nan 0.000 0.456 340 E N 0.219 120.411 120.200 -0.013 0.000 2.051 340 E HA -0.103 4.247 4.350 0.000 0.000 0.192 340 E C 2.211 178.790 176.600 -0.035 0.000 0.991 340 E CA 1.204 57.600 56.400 -0.007 0.000 0.799 340 E CB -0.567 29.135 29.700 0.003 0.000 0.748 340 E HN 0.171 nan 8.360 nan 0.000 0.449 341 T N 1.190 115.702 114.554 -0.071 0.000 2.746 341 T HA -0.134 4.216 4.350 0.000 0.000 0.267 341 T C 1.740 176.346 174.700 -0.156 0.000 1.039 341 T CA 1.033 63.078 62.100 -0.091 0.000 1.142 341 T CB -0.326 68.497 68.868 -0.076 0.000 0.866 341 T HN 0.026 nan 8.240 nan 0.000 0.444 342 L N 1.226 122.285 121.223 -0.274 0.000 2.046 342 L HA -0.010 4.330 4.340 0.000 0.000 0.208 342 L C 2.601 179.394 176.870 -0.127 0.000 1.077 342 L CA 1.767 56.435 54.840 -0.286 0.000 0.747 342 L CB -1.085 40.686 42.059 -0.479 0.000 0.896 342 L HN 0.198 nan 8.230 nan 0.000 0.432 343 S N -1.732 113.945 115.700 -0.039 0.000 2.368 343 S HA -0.206 4.264 4.470 0.000 0.000 0.225 343 S C 1.922 176.641 174.600 0.200 0.000 1.030 343 S CA 1.909 60.173 58.200 0.108 0.000 0.999 343 S CB -0.428 62.864 63.200 0.153 0.000 0.844 343 S HN 0.657 nan 8.310 nan 0.000 0.459 344 T N 2.732 117.369 114.554 0.137 0.000 2.746 344 T HA 0.023 4.373 4.350 0.000 0.000 0.267 344 T C 1.732 176.463 174.700 0.051 0.000 1.039 344 T CA 1.458 63.684 62.100 0.211 0.000 1.142 344 T CB -0.417 68.528 68.868 0.128 0.000 0.866 344 T HN 0.327 nan 8.240 nan 0.000 0.444 345 L N 0.317 121.452 121.223 -0.146 0.000 2.079 345 L HA -0.099 4.241 4.340 0.000 0.000 0.210 345 L C 2.855 179.564 176.870 -0.267 0.000 1.081 345 L CA 1.381 55.998 54.840 -0.372 0.000 0.752 345 L CB -0.437 41.078 42.059 -0.906 0.000 0.896 345 L HN 0.165 nan 8.230 nan 0.000 0.433 346 R N -1.428 118.986 120.500 -0.143 0.000 2.090 346 R HA -0.128 4.212 4.340 0.000 0.000 0.228 346 R C 2.216 178.472 176.300 -0.073 0.000 1.110 346 R CA 1.269 57.357 56.100 -0.020 0.000 0.973 346 R CB -0.288 29.996 30.300 -0.027 0.000 0.869 346 R HN 0.275 nan 8.270 nan 0.000 0.440 347 Y N 0.189 120.483 120.300 -0.011 0.000 2.314 347 Y HA -0.074 4.476 4.550 0.000 0.000 0.293 347 Y C 2.400 178.253 175.900 -0.077 0.000 1.129 347 Y CA 1.062 59.121 58.100 -0.068 0.000 1.201 347 Y CB -0.031 38.319 38.460 -0.183 0.000 0.999 347 Y HN 0.110 nan 8.280 nan 0.000 0.541 348 A N -0.424 122.439 122.820 0.073 0.000 1.968 348 A HA -0.192 4.128 4.320 0.000 0.000 0.217 348 A C 1.771 179.511 177.584 0.261 0.000 1.169 348 A CA 1.827 53.897 52.037 0.055 0.000 0.638 348 A CB -0.659 18.257 19.000 -0.139 0.000 0.812 348 A HN 0.454 nan 8.150 nan 0.000 0.446 349 D N -0.511 120.070 120.400 0.301 0.000 2.144 349 D HA -0.126 4.514 4.640 0.000 0.000 0.200 349 D C 2.201 178.576 176.300 0.126 0.000 0.978 349 D CA 1.251 55.412 54.000 0.269 0.000 0.833 349 D CB -0.057 40.904 40.800 0.268 0.000 0.961 349 D HN 0.434 nan 8.370 nan 0.000 0.470 350 R N 0.157 120.696 120.500 0.065 0.000 2.073 350 R HA 0.058 4.398 4.340 0.000 0.000 0.229 350 R C 2.449 178.784 176.300 0.060 0.000 1.120 350 R CA 1.036 57.151 56.100 0.026 0.000 0.967 350 R CB -0.444 29.833 30.300 -0.038 0.000 0.862 350 R HN 0.140 nan 8.270 nan 0.000 0.436 351 A N 1.932 124.804 122.820 0.087 0.000 1.948 351 A HA -0.225 4.095 4.320 0.000 0.000 0.220 351 A C 1.997 179.638 177.584 0.095 0.000 1.177 351 A CA 1.482 53.582 52.037 0.105 0.000 0.636 351 A CB -0.409 18.657 19.000 0.109 0.000 0.815 351 A HN 0.205 nan 8.150 nan 0.000 0.449 352 K N -0.701 119.760 120.400 0.102 0.000 2.152 352 K HA -0.197 4.123 4.320 0.000 0.000 0.206 352 K C 1.984 178.613 176.600 0.048 0.000 1.048 352 K CA 1.741 58.078 56.287 0.084 0.000 0.933 352 K CB -0.151 32.405 32.500 0.094 0.000 0.721 352 K HN 0.712 nan 8.250 nan 0.000 0.447 353 Q N 0.125 119.951 119.800 0.043 0.000 2.451 353 Q HA 0.097 4.437 4.340 0.000 0.000 0.206 353 Q C 0.295 176.315 176.000 0.032 0.000 0.947 353 Q CA 0.104 55.923 55.803 0.026 0.000 0.937 353 Q CB 0.197 28.944 28.738 0.016 0.000 1.025 353 Q HN 0.277 nan 8.270 nan 0.000 0.511 354 I N 1.514 122.113 120.570 0.049 0.000 2.634 354 I HA 0.084 4.254 4.170 0.000 0.000 0.284 354 I C 0.312 176.456 176.117 0.046 0.000 1.124 354 I CA 0.082 61.415 61.300 0.055 0.000 1.417 354 I CB 0.523 38.573 38.000 0.082 0.000 1.396 354 I HN 0.038 nan 8.210 nan 0.000 0.571 355 R N 5.060 125.584 120.500 0.041 0.000 2.621 355 R HA 0.437 4.777 4.340 0.000 0.000 0.284 355 R C -1.497 174.822 176.300 0.033 0.000 0.998 355 R CA -0.713 55.404 56.100 0.029 0.000 0.895 355 R CB 1.542 31.854 30.300 0.019 0.000 1.195 355 R HN 0.637 nan 8.270 nan 0.000 0.450 356 N N 1.496 120.209 118.700 0.022 0.000 2.238 356 N HA 0.241 4.981 4.740 0.000 0.000 0.302 356 N C -1.326 174.192 175.510 0.013 0.000 1.072 356 N CA -0.526 52.539 53.050 0.026 0.000 0.792 356 N CB 2.388 40.893 38.487 0.031 0.000 1.425 356 N HN 0.442 nan 8.380 nan 0.000 0.478 357 T N 0.961 115.531 114.554 0.026 0.000 2.738 357 T HA 0.275 4.625 4.350 0.000 0.000 0.293 357 T C 0.681 175.406 174.700 0.042 0.000 0.913 357 T CA -0.452 61.666 62.100 0.031 0.000 1.103 357 T CB -0.176 68.714 68.868 0.036 0.000 0.880 357 T HN 0.316 nan 8.240 nan 0.000 0.526 358 V N 1.503 121.445 119.914 0.046 0.000 2.630 358 V HA 0.976 5.096 4.120 0.000 0.000 0.305 358 V C -0.109 176.114 176.094 0.214 0.000 1.046 358 V CA -0.979 61.385 62.300 0.106 0.000 0.934 358 V CB 1.817 33.630 31.823 -0.016 0.000 1.003 358 V HN 0.865 nan 8.190 nan 0.000 0.451 359 S N 2.617 118.479 115.700 0.269 0.000 2.536 359 S HA 0.613 5.083 4.470 0.000 0.000 0.271 359 S C -0.753 173.868 174.600 0.034 0.000 1.134 359 S CA -0.249 58.057 58.200 0.177 0.000 0.897 359 S CB 1.456 64.701 63.200 0.076 0.000 1.094 359 S HN 2.072 nan 8.310 nan 0.000 0.473 360 V N 3.088 122.875 119.914 -0.212 0.000 2.637 360 V HA 0.365 4.485 4.120 0.000 0.000 0.296 360 V C -0.387 175.588 176.094 -0.197 0.000 1.046 360 V CA -0.275 61.761 62.300 -0.440 0.000 1.066 360 V CB 0.298 31.814 31.823 -0.512 0.000 0.968 360 V HN 0.910 nan 8.190 nan 0.000 0.483 361 N N 6.229 124.827 118.700 -0.170 0.000 2.605 361 N HA 0.404 5.144 4.740 0.000 0.000 0.258 361 N C -0.048 175.396 175.510 -0.111 0.000 1.156 361 N CA 0.519 53.506 53.050 -0.105 0.000 1.008 361 N CB 0.692 39.131 38.487 -0.079 0.000 1.354 361 N HN 0.822 nan 8.380 nan 0.000 0.509 362 L N 0.000 121.165 121.223 -0.096 0.000 2.949 362 L HA 0.000 4.340 4.340 0.000 0.000 0.249 362 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 362 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 362 L HN 0.000 nan 8.230 nan 0.000 0.502