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 1vfv_1_A 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 QDLMDSGNKP DATA SEQUENCE RTVXXXXXXX TSSRSHAVFN IIFTQKRHDA ETNITTEKVS KISLVDLAGS DATA SEQUENCE EXXXXXXXXX XXXXXXANIN KSLTTLGKVI SALAEMXXXX XXXXXXXXXX DATA SEQUENCE FIPYRDSVLT WLLRENLGGN SRTAMVAALS PADINYDETL STLRYADRAK DATA SEQUENCE QIRNTVSVNH 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 3.954 3.960 -0.009 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 1.771 124.566 122.820 -0.042 0.000 2.375 4 A HA 0.867 5.181 4.320 -0.009 0.000 0.295 4 A C 0.331 177.893 177.584 -0.037 0.000 1.066 4 A CA -0.078 51.918 52.037 -0.069 0.000 0.722 4 A CB 1.201 20.106 19.000 -0.159 0.000 1.206 4 A HN 1.883 nan 8.150 nan 0.000 0.435 5 S N 1.109 116.797 115.700 -0.020 0.000 2.585 5 S HA 0.477 4.941 4.470 -0.009 0.000 0.273 5 S C 0.236 174.845 174.600 0.014 0.000 1.339 5 S CA -0.593 57.609 58.200 0.003 0.000 1.028 5 S CB 1.054 64.255 63.200 0.003 0.000 0.906 5 S HN 0.865 nan 8.310 nan 0.000 0.528 6 V N 3.488 123.428 119.914 0.042 0.000 2.479 6 V HA 0.123 4.237 4.120 -0.009 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 -0.034 31.853 31.823 0.107 0.000 0.981 6 V HN 0.718 nan 8.190 nan 0.000 0.478 7 K N 4.099 124.544 120.400 0.076 0.000 2.298 7 K HA 0.450 4.765 4.320 -0.009 0.000 0.280 7 K C -0.571 176.084 176.600 0.092 0.000 1.032 7 K CA -0.175 56.170 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 1.560 121.519 119.914 0.075 0.000 2.577 8 V HA 0.558 4.672 4.120 -0.009 0.000 0.303 8 V C -0.429 175.697 176.094 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 0.076 0.000 0.998 8 V HN 0.862 nan 8.190 nan 0.000 0.423 9 A N 4.159 126.989 122.820 0.017 0.000 2.374 9 A HA 0.989 5.303 4.320 -0.009 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 -0.643 119.101 119.914 -0.283 0.000 2.680 10 V HA 0.901 5.016 4.120 -0.009 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 1.618 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 2.343 122.849 120.500 0.009 0.000 2.514 11 R HA 0.739 5.073 4.340 -0.009 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 5.787 125.684 119.914 -0.028 0.000 2.427 12 V HA 0.526 4.641 4.120 -0.009 0.000 0.286 12 V C -0.205 175.770 176.094 -0.198 0.000 1.034 12 V CA -0.563 61.669 62.300 -0.112 0.000 0.893 12 V CB 1.289 33.040 31.823 -0.120 0.000 0.982 12 V HN 0.879 nan 8.190 nan 0.000 0.452 13 R N 6.274 126.674 120.500 -0.166 0.000 2.606 13 R HA 0.735 5.069 4.340 -0.009 0.000 0.249 13 R C -2.685 173.538 176.300 -0.129 0.000 1.127 13 R CA -1.913 54.084 56.100 -0.171 0.000 1.133 13 R CB 0.218 30.427 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 -0.860 176.387 177.300 -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 0.824 120.781 119.950 0.012 0.000 2.553 15 F HA 0.101 4.620 4.527 -0.013 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 -0.628 118.199 118.700 0.213 0.000 2.530 16 N HA 0.206 4.941 4.740 -0.009 0.000 0.283 16 N C 0.722 176.276 175.510 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 -0.736 114.984 115.700 0.035 0.000 2.370 17 S HA -0.218 4.247 4.470 -0.009 0.000 0.226 17 S C 1.754 176.358 174.600 0.007 0.000 1.033 17 S CA 1.351 59.561 58.200 0.015 0.000 1.011 17 S CB -0.399 62.806 63.200 0.008 0.000 0.852 17 S HN 0.604 nan 8.310 nan 0.000 0.457 18 R N 0.500 121.009 120.500 0.015 0.000 2.083 18 R HA -0.136 4.198 4.340 -0.009 0.000 0.237 18 R C 2.207 178.506 176.300 -0.002 0.000 1.137 18 R CA 2.085 58.191 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 0.570 nan 8.270 nan 0.000 0.434 19 E N -0.062 120.146 120.200 0.015 0.000 2.072 19 E HA -0.187 4.158 4.350 -0.009 0.000 0.191 19 E C 2.159 178.659 176.600 -0.166 0.000 0.985 19 E CA 1.569 57.953 56.400 -0.026 0.000 0.801 19 E CB -0.094 29.676 29.700 0.115 0.000 0.750 19 E HN 0.371 nan 8.360 nan 0.000 0.452 20 M N 0.542 120.055 119.600 -0.146 0.000 2.159 20 M HA -0.156 4.319 4.480 -0.009 0.000 0.263 20 M C 2.286 178.510 176.300 -0.126 0.000 1.063 20 M CA 1.142 56.330 55.300 -0.187 0.000 1.110 20 M CB -0.100 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 -0.086 115.570 115.700 -0.074 0.000 2.442 21 S HA -0.024 4.440 4.470 -0.009 0.000 0.236 21 S C 1.495 176.063 174.600 -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 1.182 121.641 120.500 -0.067 0.000 2.427 22 R HA 0.154 4.489 4.340 -0.009 0.000 0.262 22 R C -0.674 175.576 176.300 -0.082 0.000 0.943 22 R CA 0.013 56.079 56.100 -0.056 0.000 1.081 22 R CB -0.239 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 1.486 121.814 120.400 -0.121 0.000 2.708 23 D HA -0.128 4.507 4.640 -0.009 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 0.217 115.754 115.700 -0.272 0.000 2.560 24 S HA 0.105 4.570 4.470 -0.009 0.000 0.284 24 S C 0.874 175.330 174.600 -0.239 0.000 1.327 24 S CA -0.022 58.042 58.200 -0.226 0.000 1.055 24 S CB 1.596 64.678 63.200 -0.196 0.000 0.868 24 S HN 0.099 nan 8.310 nan 0.000 0.506 25 K N 0.698 121.120 120.400 0.037 0.000 2.123 25 K HA 0.356 4.671 4.320 -0.009 0.000 0.248 25 K C -0.422 176.414 176.600 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 3.662 123.239 119.300 0.461 0.000 2.499 26 C HA 0.329 4.783 4.460 -0.009 0.000 0.386 26 C C 1.496 176.586 174.990 0.166 0.000 1.293 26 C CA -0.517 58.654 59.018 0.253 0.000 1.884 26 C CB -1.602 26.192 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 0.435 4.599 4.170 -0.009 0.000 0.337 27 I C -0.245 175.956 176.117 0.139 0.000 1.352 27 I CA 0.067 61.455 61.300 0.147 0.000 1.097 27 I CB -0.243 37.872 38.000 0.191 0.000 1.048 27 I HN 0.305 nan 8.210 nan 0.000 0.393 28 I N 2.332 122.966 120.570 0.107 0.000 2.377 28 I HA 0.431 4.595 4.170 -0.009 0.000 0.293 28 I C -0.363 175.865 176.117 0.184 0.000 0.987 28 I CA 0.005 61.386 61.300 0.135 0.000 1.185 28 I CB 1.477 39.536 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 0.683 5.018 4.340 -0.009 0.000 0.270 29 Q C -1.622 174.379 176.000 0.002 0.000 1.058 29 Q CA -0.672 55.140 55.803 0.015 0.000 0.802 29 Q CB 2.654 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 1.789 121.299 119.600 -0.150 0.000 2.393 30 M HA 0.439 4.914 4.480 -0.009 0.000 0.299 30 M C -1.221 174.987 176.300 -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 1.835 117.493 115.700 -0.071 0.000 2.680 31 S HA 0.696 5.160 4.470 -0.009 0.000 0.262 31 S C 0.002 174.579 174.600 -0.037 0.000 1.138 31 S CA 0.492 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 3.932 112.714 108.800 -0.029 0.000 2.561 32 G HA2 -0.302 3.652 3.960 -0.009 0.000 0.289 32 G HA3 -0.302 3.652 3.960 -0.009 0.000 0.289 32 G C 0.855 175.752 174.900 -0.005 0.000 1.169 32 G CA 0.728 45.819 45.100 -0.015 0.000 0.980 32 G HN 1.908 nan 8.290 nan 0.000 0.550 33 S N -0.622 115.070 115.700 -0.013 0.000 2.597 33 S HA 0.482 4.946 4.470 -0.009 0.000 0.224 33 S C 0.629 175.242 174.600 0.021 0.000 0.955 33 S CA 1.157 59.355 58.200 -0.004 0.000 0.933 33 S CB 0.393 63.568 63.200 -0.041 0.000 0.788 33 S HN 0.917 nan 8.310 nan 0.000 0.488 34 T N 2.744 117.307 114.554 0.016 0.000 2.767 34 T HA 0.492 4.837 4.350 -0.009 0.000 0.284 34 T C -0.602 174.151 174.700 0.089 0.000 0.973 34 T CA -0.142 61.973 62.100 0.026 0.000 0.996 34 T CB 1.518 70.377 68.868 -0.015 0.000 0.927 34 T HN 0.160 nan 8.240 nan 0.000 0.456 35 T N 3.490 118.149 114.554 0.176 0.000 2.792 35 T HA 0.529 4.873 4.350 -0.009 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 1.211 70.273 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 4.986 4.350 -0.009 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 1.157 70.083 68.868 0.096 0.000 0.968 36 T HN 0.547 nan 8.240 nan 0.000 0.446 37 I N 2.995 123.713 120.570 0.247 0.000 2.406 37 I HA 0.604 4.768 4.170 -0.009 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 7.154 127.212 119.914 0.241 0.000 2.465 38 V HA 0.279 4.394 4.120 -0.009 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 1.556 33.442 31.823 0.106 0.000 0.986 38 V HN 0.756 nan 8.190 nan 0.000 0.467 39 N N 7.916 126.583 118.700 -0.053 0.000 2.426 39 N HA 0.322 5.057 4.740 -0.009 0.000 0.257 39 N C -1.319 174.004 175.510 -0.312 0.000 1.002 39 N CA -2.204 50.513 53.050 -0.555 0.000 0.942 39 N CB 1.880 39.892 38.487 -0.792 0.000 1.112 39 N HN 0.272 nan 8.380 nan 0.000 0.499 40 P HA -0.139 nan 4.420 nan 0.000 0.220 40 P C 0.724 177.953 177.300 -0.119 0.000 1.148 40 P CA 1.199 64.235 63.100 -0.107 0.000 0.803 40 P CB 0.618 32.297 31.700 -0.036 0.000 0.782 41 K N -0.734 119.552 120.400 -0.191 0.000 2.062 41 K HA -0.038 4.276 4.320 -0.009 0.000 0.205 41 K C 1.044 177.581 176.600 -0.106 0.000 1.051 41 K CA 0.951 57.159 56.287 -0.132 0.000 0.941 41 K CB 0.102 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 -0.365 119.352 119.800 -0.139 0.000 2.831 42 Q HA 0.165 4.500 4.340 -0.009 0.000 0.366 42 Q C -2.321 173.635 176.000 -0.072 0.000 0.899 42 Q CA -1.511 54.241 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 0.056 nan 8.270 nan 0.000 0.403 43 P HA -0.190 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 1.501 64.581 63.100 -0.033 0.000 0.834 43 P CB 0.367 32.054 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 4.403 4.320 -0.009 0.000 0.196 44 K C 0.603 177.199 176.600 -0.008 0.000 1.023 44 K CA -0.014 56.267 56.287 -0.009 0.000 1.122 44 K CB 0.136 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 0.822 121.016 120.200 -0.011 0.000 2.318 45 E HA 0.087 4.431 4.350 -0.009 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 4.270 118.829 114.554 0.008 0.000 2.853 46 T HA 0.164 4.508 4.350 -0.009 0.000 0.298 46 T C -2.204 172.512 174.700 0.027 0.000 0.978 46 T CA -1.133 60.972 62.100 0.009 0.000 1.152 46 T CB 0.425 69.290 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 -0.257 177.078 177.300 0.058 0.000 1.205 47 P CA -0.314 62.829 63.100 0.071 0.000 0.771 47 P CB 0.470 32.208 31.700 0.064 0.000 0.858 48 K N 1.545 122.013 120.400 0.115 0.000 2.234 48 K HA 0.443 4.757 4.320 -0.009 0.000 0.282 48 K C -0.161 176.448 176.600 0.015 0.000 1.039 48 K CA -0.312 55.995 56.287 0.033 0.000 0.928 48 K CB 0.805 33.392 32.500 0.145 0.000 1.039 48 K HN 0.354 nan 8.250 nan 0.000 0.470 49 S N 2.283 117.840 115.700 -0.239 0.000 2.503 49 S HA 0.613 5.077 4.470 -0.009 0.000 0.301 49 S C -0.969 173.319 174.600 -0.520 0.000 1.087 49 S CA -0.739 57.355 58.200 -0.176 0.000 1.042 49 S CB 0.508 63.632 63.200 -0.127 0.000 1.043 49 S HN 0.344 nan 8.310 nan 0.000 0.489 50 F N 0.635 120.520 119.950 -0.108 0.000 2.576 50 F HA 0.528 5.050 4.527 -0.009 0.000 0.313 50 F C 0.291 175.806 175.800 -0.474 0.000 1.078 50 F CA -0.753 57.057 58.000 -0.317 0.000 0.921 50 F CB 2.080 40.913 39.000 -0.279 0.000 1.232 50 F HN 0.360 nan 8.300 nan 0.000 0.459 51 S N 2.048 117.428 115.700 -0.533 0.000 2.473 51 S HA 0.795 5.259 4.470 -0.009 0.000 0.307 51 S C -1.303 172.863 174.600 -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 -0.260 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 4.935 4.527 -0.008 0.000 0.320 52 F C 1.189 176.872 175.800 -0.194 0.000 1.091 52 F CA -1.158 56.788 58.000 -0.089 0.000 0.962 52 F CB 0.943 39.902 39.000 -0.068 0.000 1.363 52 F HN 0.414 nan 8.300 nan 0.000 0.482 53 D N -0.101 120.248 120.400 -0.086 0.000 2.117 53 D HA -0.132 4.503 4.640 -0.009 0.000 0.198 53 D C -0.528 175.323 176.300 -0.748 0.000 0.982 53 D CA 2.064 55.751 54.000 -0.523 0.000 0.828 53 D CB 0.055 40.378 40.800 -0.796 0.000 0.967 53 D HN 0.258 nan 8.370 nan 0.000 0.464 54 Y N -0.689 119.560 120.300 -0.084 0.000 2.492 54 Y HA 0.392 4.937 4.550 -0.009 0.000 0.346 54 Y C -0.389 175.261 175.900 -0.416 0.000 0.997 54 Y CA -1.021 56.885 58.100 -0.324 0.000 1.025 54 Y CB 2.185 40.350 38.460 -0.492 0.000 1.263 54 Y HN -0.390 nan 8.280 nan 0.000 0.454 55 S N 2.329 117.835 115.700 -0.324 0.000 2.774 55 S HA 0.439 4.904 4.470 -0.009 0.000 0.297 55 S C -1.732 172.742 174.600 -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 2.034 122.390 120.300 0.094 0.000 2.434 56 Y HA 0.269 4.815 4.550 -0.008 0.000 0.341 56 Y C -0.104 175.840 175.900 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 5.008 126.337 121.300 0.049 0.000 2.422 57 W HA 0.284 4.941 4.660 -0.005 0.000 0.349 57 W C -0.791 175.640 176.519 -0.146 0.000 1.062 57 W CA -0.137 57.204 57.345 -0.007 0.000 1.497 57 W CB 0.891 30.368 29.460 0.028 0.000 1.407 57 W HN 0.439 nan 8.180 nan 0.000 0.393 58 S N 3.617 119.011 115.700 -0.511 0.000 2.711 58 S HA -0.060 4.404 4.470 -0.009 0.000 0.247 58 S C 0.640 174.990 174.600 -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 0.638 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 4.585 4.556 -0.005 0.000 0.286 59 H C 1.857 176.918 175.328 -0.444 0.000 1.017 59 H CA 1.925 57.469 56.048 -0.841 0.000 1.322 59 H CB 0.135 29.037 29.762 -1.434 0.000 1.426 59 H HN 0.464 nan 8.280 nan 0.000 0.546 60 T N -2.322 112.046 114.554 -0.311 0.000 2.923 60 T HA 0.363 4.707 4.350 -0.009 0.000 0.180 60 T C 0.658 175.259 174.700 -0.165 0.000 0.706 60 T CA 0.175 62.180 62.100 -0.158 0.000 2.161 60 T CB -0.184 68.727 68.868 0.071 0.000 2.518 60 T HN 0.334 nan 8.240 nan 0.000 0.399 61 S N 0.045 115.562 115.700 -0.305 0.000 2.611 61 S HA 0.483 4.948 4.470 -0.009 0.000 0.268 61 S C -2.793 171.212 174.600 -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 0.797 177.999 177.300 -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 -0.798 119.312 120.200 -0.151 0.000 2.347 63 E HA -0.075 4.269 4.350 -0.009 0.000 0.196 63 E C 0.665 177.263 176.600 -0.003 0.000 1.008 63 E CA 0.557 56.922 56.400 -0.058 0.000 0.852 63 E CB -0.815 28.850 29.700 -0.059 0.000 0.783 63 E HN 0.246 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 4.631 4.640 -0.009 0.000 0.248 64 D C 1.194 177.584 176.300 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 2.588 123.240 120.570 0.136 0.000 2.439 65 I HA -0.146 4.019 4.170 -0.009 0.000 0.251 65 I C 1.332 177.547 176.117 0.164 0.000 1.139 65 I CA 0.645 62.020 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 0.411 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 4.693 4.740 -0.009 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 1.997 122.440 120.300 0.238 0.000 2.411 67 Y HA 0.245 4.794 4.550 -0.001 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 5.537 128.059 122.820 -0.496 0.000 2.256 68 A HA 0.511 4.826 4.320 -0.009 0.000 0.317 68 A C -0.234 177.064 177.584 -0.478 0.000 1.318 68 A CA -0.189 51.674 52.037 -0.289 0.000 0.894 68 A CB -0.292 18.653 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 4.720 4.470 -0.009 0.000 0.270 69 S C 0.814 175.407 174.600 -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 63.887 63.200 0.226 0.000 1.029 69 S HN 0.625 nan 8.310 nan 0.000 0.560 70 Q N 0.540 120.363 119.800 0.038 0.000 2.061 70 Q HA -0.116 4.218 4.340 -0.009 0.000 0.204 70 Q C 1.995 177.966 176.000 -0.049 0.000 0.984 70 Q CA 1.735 57.507 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 0.874 121.268 120.400 -0.010 0.000 2.097 71 K HA -0.134 4.180 4.320 -0.009 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 0.068 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 4.252 4.340 -0.009 0.000 0.199 72 Q C 1.983 177.868 176.000 -0.191 0.000 0.966 72 Q CA 1.275 57.038 55.803 -0.067 0.000 0.845 72 Q CB 0.094 28.817 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 3.838 4.120 -0.009 0.000 0.247 73 V C 1.925 177.816 176.094 -0.338 0.000 1.051 73 V CA 1.885 63.791 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 4.347 4.550 -0.009 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 4.184 4.340 -0.009 0.000 0.230 75 R C 1.341 177.447 176.300 -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 0.365 120.595 120.400 -0.285 0.000 2.267 76 D HA -0.021 4.613 4.640 -0.009 0.000 0.258 76 D C 1.523 177.629 176.300 -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 0.074 120.384 120.570 -0.434 0.000 2.286 77 I HA -0.092 4.073 4.170 -0.009 0.000 0.248 77 I C 1.985 177.934 176.117 -0.279 0.000 1.115 77 I CA 1.643 62.669 61.300 -0.456 0.000 1.392 77 I CB -0.377 37.306 38.000 -0.529 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 3.702 3.960 -0.009 0.000 0.216 78 G HA3 -0.253 3.702 3.960 -0.009 0.000 0.216 78 G C 1.459 176.100 174.900 -0.431 0.000 1.186 78 G CA 0.767 45.651 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 4.227 4.350 -0.009 0.000 0.194 79 E C 2.256 178.733 176.600 -0.205 0.000 0.988 79 E CA 0.817 56.972 56.400 -0.409 0.000 0.811 79 E CB -0.070 29.393 29.700 -0.394 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 4.135 4.350 -0.009 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 -0.060 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 -0.098 4.376 4.480 -0.009 0.000 0.264 81 M C 2.403 178.809 176.300 0.178 0.000 1.063 81 M CA 0.817 56.227 55.300 0.183 0.000 1.119 81 M CB -1.133 31.561 32.600 0.156 0.000 1.377 81 M HN 0.231 nan 8.290 nan 0.000 0.415 82 L N 0.818 122.115 121.223 0.123 0.000 2.083 82 L HA -0.199 4.136 4.340 -0.009 0.000 0.209 82 L C 2.511 179.556 176.870 0.292 0.000 1.083 82 L CA 1.959 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 0.303 nan 8.230 nan 0.000 0.433 83 Q N -1.185 118.694 119.800 0.133 0.000 2.084 83 Q HA -0.224 4.111 4.340 -0.009 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 -0.347 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 -0.562 118.653 119.070 0.241 0.000 2.387 84 H HA -0.040 4.510 4.556 -0.009 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 -0.425 29.447 29.762 0.182 0.000 1.380 84 H HN 0.444 nan 8.280 nan 0.000 0.513 85 A N 0.387 123.456 122.820 0.415 0.000 1.930 85 A HA -0.133 4.182 4.320 -0.009 0.000 0.217 85 A C 2.184 179.935 177.584 0.277 0.000 1.175 85 A CA 1.025 53.248 52.037 0.311 0.000 0.627 85 A CB -0.942 18.201 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 4.452 4.527 -0.010 0.000 0.300 86 F C 2.257 178.156 175.800 0.165 0.000 1.086 86 F CA 1.580 59.747 58.000 0.278 0.000 1.375 86 F CB -0.065 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 -0.780 119.617 120.200 0.329 0.000 2.427 87 E HA 0.083 4.427 4.350 -0.009 0.000 0.196 87 E C 1.699 178.276 176.600 -0.038 0.000 1.028 87 E CA 0.601 57.112 56.400 0.186 0.000 0.864 87 E CB -0.133 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 0.444 109.237 108.800 -0.010 0.000 2.163 88 G HA2 -0.233 3.721 3.960 -0.009 0.000 0.213 88 G HA3 -0.233 3.721 3.960 -0.009 0.000 0.213 88 G C -0.358 174.449 174.900 -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 1.071 121.423 120.300 0.087 0.000 2.320 89 Y HA 0.557 5.101 4.550 -0.009 0.000 0.324 89 Y C 0.891 176.832 175.900 0.069 0.000 1.190 89 Y CA -1.048 57.092 58.100 0.066 0.000 1.215 89 Y CB 0.664 39.161 38.460 0.062 0.000 1.221 89 Y HN 0.027 nan 8.280 nan 0.000 0.486 90 N N 1.294 120.128 118.700 0.222 0.000 2.518 90 N HA 0.373 5.107 4.740 -0.009 0.000 0.266 90 N C -0.802 174.801 175.510 0.156 0.000 1.196 90 N CA -0.077 53.063 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 -1.661 118.340 119.914 0.145 0.000 3.078 91 V HA 0.767 4.882 4.120 -0.009 0.000 0.311 91 V C -0.543 175.635 176.094 0.139 0.000 1.138 91 V CA -0.925 61.461 62.300 0.143 0.000 1.007 91 V CB 1.634 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 3.643 123.034 119.300 0.151 0.000 2.891 92 C HA 0.809 5.263 4.460 -0.009 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 5.918 126.622 120.570 0.223 0.000 2.478 93 I HA 0.547 4.711 4.170 -0.009 0.000 0.287 93 I C -0.685 175.591 176.117 0.266 0.000 1.042 93 I CA -0.317 61.091 61.300 0.180 0.000 1.067 93 I CB 1.426 39.494 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 5.455 4.527 -0.009 0.000 0.316 94 F C -0.460 175.410 175.800 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 3.477 126.435 122.820 0.229 0.000 2.290 95 A HA 0.649 4.963 4.320 -0.009 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 0.406 19.474 19.000 0.112 0.000 1.139 95 A HN 0.934 nan 8.150 nan 0.000 0.509 96 Y N 1.297 121.633 120.300 0.061 0.000 2.512 96 Y HA 0.650 5.194 4.550 -0.009 0.000 0.348 96 Y C 0.157 176.076 175.900 0.031 0.000 0.990 96 Y CA 0.304 58.464 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 3.822 112.283 108.800 -0.566 0.000 2.352 97 G HA2 0.116 4.070 3.960 -0.009 0.000 0.302 97 G HA3 0.116 4.070 3.960 -0.009 0.000 0.302 97 G C -1.881 172.836 174.900 -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 -0.088 119.614 119.800 -0.164 0.000 2.428 98 Q HA 0.338 4.672 4.340 -0.009 0.000 0.276 98 Q C 0.389 176.340 176.000 -0.081 0.000 1.059 98 Q CA 0.490 56.227 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 2.760 117.277 114.554 -0.062 0.000 2.905 99 T HA 0.181 4.525 4.350 -0.009 0.000 0.299 99 T C 0.976 175.665 174.700 -0.019 0.000 1.024 99 T CA 0.952 63.030 62.100 -0.037 0.000 1.151 99 T CB -0.030 68.823 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 3.690 3.960 -0.009 0.000 0.264 100 G HA3 -0.264 3.690 3.960 -0.009 0.000 0.264 100 G C 1.071 175.969 174.900 -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 -0.336 122.476 122.820 -0.013 0.000 2.119 101 A HA 0.504 4.819 4.320 -0.009 0.000 0.217 101 A C 2.436 180.011 177.584 -0.015 0.000 1.153 101 A CA 2.196 54.222 52.037 -0.019 0.000 0.692 101 A CB -0.309 18.673 19.000 -0.030 0.000 0.799 101 A HN 2.485 nan 8.150 nan 0.000 0.458 102 G N -1.191 107.614 108.800 0.007 0.000 2.157 102 G HA2 -0.142 3.813 3.960 -0.009 0.000 0.118 102 G HA3 -0.142 3.813 3.960 -0.009 0.000 0.118 102 G C 0.645 175.596 174.900 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 0.479 120.916 120.400 0.062 0.000 2.001 103 K HA 0.002 4.317 4.320 -0.009 0.000 0.208 103 K C 2.584 179.235 176.600 0.085 0.000 1.048 103 K CA 1.698 58.027 56.287 0.070 0.000 0.932 103 K CB -0.221 32.314 32.500 0.060 0.000 0.715 103 K HN 0.252 nan 8.250 nan 0.000 0.437 104 S N 0.453 116.206 115.700 0.089 0.000 2.383 104 S HA -0.163 4.301 4.470 -0.009 0.000 0.227 104 S C 1.774 176.418 174.600 0.074 0.000 1.026 104 S CA 1.012 59.259 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 2.605 122.904 120.300 -0.003 0.000 2.181 105 Y HA -0.204 4.337 4.550 -0.015 0.000 0.288 105 Y C 2.512 178.397 175.900 -0.025 0.000 1.146 105 Y CA 1.818 59.910 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 4.211 4.350 -0.009 0.000 0.264 106 T C 1.788 176.447 174.700 -0.068 0.000 1.042 106 T CA 1.604 63.705 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 -0.345 119.234 119.600 -0.034 0.000 2.248 107 M HA 0.291 4.765 4.480 -0.009 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 -0.832 118.702 119.600 -0.111 0.000 2.838 108 M HA 0.367 4.842 4.480 -0.009 0.000 0.251 108 M C 1.045 177.228 176.300 -0.196 0.000 1.393 108 M CA 1.090 56.306 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 3.689 3.960 -0.009 0.000 0.259 109 G HA3 -0.265 3.689 3.960 -0.009 0.000 0.259 109 G C -0.599 174.168 174.900 -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 2.316 110 K HA 0.491 4.806 4.320 -0.009 0.000 0.251 110 K C 0.520 177.073 176.600 -0.078 0.000 0.934 110 K CA -0.478 55.761 56.287 -0.080 0.000 0.802 110 K CB 1.971 34.461 32.500 -0.017 0.000 1.171 110 K HN 0.565 nan 8.250 nan 0.000 0.426 111 Q N 2.257 122.025 119.800 -0.053 0.000 2.387 111 Q HA -0.056 4.278 4.340 -0.009 0.000 0.211 111 Q C -0.140 175.840 176.000 -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 -0.367 119.815 120.200 -0.030 0.000 2.518 112 E HA 0.227 4.571 4.350 -0.009 0.000 0.248 112 E C -0.828 175.760 176.600 -0.021 0.000 1.028 112 E CA -1.108 55.280 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 1.337 121.729 120.400 -0.014 0.000 2.320 113 K HA -0.113 4.201 4.320 -0.009 0.000 0.269 113 K C -0.557 176.036 176.600 -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 1.753 122.140 120.400 -0.021 0.000 2.653 114 D HA -0.181 4.453 4.640 -0.009 0.000 0.184 114 D C 0.048 176.333 176.300 -0.025 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 4.560 4.340 -0.009 0.000 0.221 115 Q C -0.266 175.601 176.000 -0.221 0.000 0.848 115 Q CA -0.137 55.608 55.803 -0.097 0.000 1.007 115 Q CB 0.624 29.349 28.738 -0.021 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 4.559 4.340 -0.009 0.000 0.272 116 Q C 0.634 176.485 176.000 -0.248 0.000 1.012 116 Q CA 0.372 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 1.536 110.174 108.800 -0.270 0.000 2.508 117 G HA2 0.170 4.124 3.960 -0.009 0.000 0.278 117 G HA3 0.170 4.124 3.960 -0.009 0.000 0.278 117 G C 0.748 175.526 174.900 -0.204 0.000 1.389 117 G CA -0.574 44.376 45.100 -0.251 0.000 1.050 117 G HN 0.741 nan 8.290 nan 0.000 0.522 118 I N -0.259 120.232 120.570 -0.132 0.000 2.208 118 I HA -0.209 3.956 4.170 -0.009 0.000 0.245 118 I C 2.631 178.656 176.117 -0.152 0.000 1.097 118 I CA 1.144 62.408 61.300 -0.059 0.000 1.363 118 I CB -0.263 37.753 38.000 0.026 0.000 1.051 118 I HN 0.366 nan 8.210 nan 0.000 0.413 119 I N 0.581 121.040 120.570 -0.186 0.000 2.142 119 I HA -0.197 3.967 4.170 -0.009 0.000 0.240 119 I C -0.325 175.609 176.117 -0.304 0.000 1.078 119 I CA 1.704 62.837 61.300 -0.278 0.000 1.343 119 I CB -1.765 35.972 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 1.506 178.657 177.300 -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 -0.798 118.745 119.800 -0.428 0.000 2.084 121 Q HA -0.151 4.184 4.340 -0.009 0.000 0.202 121 Q C 2.210 177.696 176.000 -0.857 0.000 0.978 121 Q CA 1.077 56.441 55.803 -0.732 0.000 0.844 121 Q CB -0.804 27.298 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 4.131 4.340 -0.009 0.000 0.209 122 L C 2.220 179.010 176.870 -0.133 0.000 1.083 122 L CA 1.145 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 4.282 4.460 -0.009 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 0.805 120.816 120.200 -0.315 0.000 2.051 124 E HA -0.261 4.084 4.350 -0.009 0.000 0.192 124 E C 1.690 178.123 176.600 -0.278 0.000 0.991 124 E CA 1.613 57.583 56.400 -0.716 0.000 0.799 124 E CB -0.223 28.835 29.700 -1.070 0.000 0.748 124 E HN 0.491 nan 8.360 nan 0.000 0.449 125 D N 0.099 120.362 120.400 -0.229 0.000 2.117 125 D HA -0.175 4.459 4.640 -0.009 0.000 0.197 125 D C 2.068 178.336 176.300 -0.054 0.000 0.987 125 D CA 0.751 54.693 54.000 -0.097 0.000 0.829 125 D CB -0.213 40.598 40.800 0.018 0.000 0.961 125 D HN 0.221 nan 8.370 nan 0.000 0.460 126 L N -0.389 120.791 121.223 -0.070 0.000 1.989 126 L HA -0.130 4.204 4.340 -0.009 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 -0.742 119.154 119.950 -0.089 0.000 2.186 127 F HA -0.133 4.388 4.527 -0.010 0.000 0.299 127 F C 2.933 178.702 175.800 -0.052 0.000 1.090 127 F CA 1.564 59.533 58.000 -0.051 0.000 1.307 127 F CB -0.943 38.072 39.000 0.025 0.000 1.019 127 F HN 0.196 nan 8.300 nan 0.000 0.489 128 S N 0.054 115.807 115.700 0.090 0.000 2.356 128 S HA -0.190 4.275 4.470 -0.009 0.000 0.223 128 S C 2.290 176.885 174.600 -0.008 0.000 1.032 128 S CA 1.354 59.568 58.200 0.023 0.000 1.005 128 S CB -0.136 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 0.249 120.721 120.500 -0.046 0.000 2.081 129 R HA 0.028 4.362 4.340 -0.009 0.000 0.235 129 R C 2.343 178.610 176.300 -0.054 0.000 1.131 129 R CA 1.737 57.783 56.100 -0.090 0.000 0.960 129 R CB -0.538 29.637 30.300 -0.210 0.000 0.856 129 R HN 0.464 nan 8.270 nan 0.000 0.436 130 I N 1.330 121.853 120.570 -0.078 0.000 2.208 130 I HA -0.282 3.883 4.170 -0.009 0.000 0.245 130 I C 1.691 177.784 176.117 -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 4.613 4.740 -0.009 0.000 0.183 131 N C 0.757 176.301 175.510 0.058 0.000 1.073 131 N CA 0.968 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 -0.110 120.310 120.400 0.033 0.000 2.328 132 D HA 0.038 4.672 4.640 -0.009 0.000 0.221 132 D C -0.018 176.311 176.300 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 4.471 4.350 -0.009 0.000 0.305 133 T C 1.456 176.223 174.700 0.112 0.000 1.035 133 T CA 0.444 62.629 62.100 0.141 0.000 1.145 133 T CB 1.048 70.086 68.868 0.283 0.000 0.963 133 T HN 0.145 nan 8.240 nan 0.000 0.545 134 T N -0.905 113.706 114.554 0.094 0.000 3.040 134 T HA 0.175 4.519 4.350 -0.009 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 1.969 120.720 118.700 0.084 0.000 2.457 135 N HA 0.247 4.981 4.740 -0.009 0.000 0.250 135 N C -0.314 175.229 175.510 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 -0.072 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 -0.029 4.605 4.640 -0.009 0.000 0.228 136 D C 0.531 176.825 176.300 -0.010 0.000 1.003 136 D CA 0.676 54.686 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 4.743 4.740 -0.009 0.000 0.184 137 N C -0.030 175.463 175.510 -0.029 0.000 1.101 137 N CA 0.330 53.395 53.050 0.025 0.000 0.881 137 N CB 0.355 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 0.248 4.722 4.480 -0.009 0.000 0.344 138 M C 0.098 176.218 176.300 -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 33.871 32.600 -0.122 0.000 1.626 138 M HN -0.124 nan 8.290 nan 0.000 0.442 139 S N 3.110 118.524 115.700 -0.476 0.000 2.599 139 S HA 0.889 5.353 4.470 -0.009 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 1.980 65.082 63.200 -0.163 0.000 1.100 139 S HN 0.556 nan 8.310 nan 0.000 0.482 140 Y N 0.198 120.511 120.300 0.021 0.000 2.576 140 Y HA 0.748 5.293 4.550 -0.008 0.000 0.346 140 Y C 0.148 176.075 175.900 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 40.998 38.460 0.136 0.000 1.280 140 Y HN 0.999 nan 8.280 nan 0.000 0.474 141 S N 0.311 116.134 115.700 0.206 0.000 2.540 141 S HA 0.863 5.327 4.470 -0.009 0.000 0.275 141 S C -1.907 172.802 174.600 0.182 0.000 1.123 141 S CA -0.677 57.613 58.200 0.150 0.000 0.907 141 S CB 1.549 64.787 63.200 0.064 0.000 1.081 141 S HN 0.435 nan 8.310 nan 0.000 0.476 142 V N 2.623 122.632 119.914 0.159 0.000 2.525 142 V HA 0.563 4.678 4.120 -0.009 0.000 0.299 142 V C -0.697 175.461 176.094 0.107 0.000 1.034 142 V CA -0.488 61.888 62.300 0.126 0.000 0.863 142 V CB 1.486 33.328 31.823 0.032 0.000 0.999 142 V HN 1.007 nan 8.190 nan 0.000 0.423 143 E N 2.666 122.903 120.200 0.063 0.000 2.238 143 E HA 0.745 5.089 4.350 -0.009 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 1.425 121.304 119.914 -0.059 0.000 2.914 144 V HA 0.694 4.809 4.120 -0.009 0.000 0.314 144 V C -1.258 174.724 176.094 -0.186 0.000 1.084 144 V CA -0.236 61.949 62.300 -0.191 0.000 0.963 144 V CB 2.231 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 4.056 119.590 115.700 -0.277 0.000 2.549 145 S HA 0.754 5.219 4.470 -0.009 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 1.723 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 3.811 124.022 120.300 -0.148 0.000 2.362 146 Y HA 0.600 5.143 4.550 -0.011 0.000 0.326 146 Y C -0.937 174.970 175.900 0.012 0.000 1.083 146 Y CA -1.409 56.662 58.100 -0.048 0.000 1.073 146 Y CB 1.099 39.587 38.460 0.046 0.000 1.211 146 Y HN 0.841 nan 8.280 nan 0.000 0.433 147 M N 3.003 122.664 119.600 0.102 0.000 2.691 147 M HA 0.742 5.216 4.480 -0.009 0.000 0.293 147 M C -1.792 174.473 176.300 -0.059 0.000 1.259 147 M CA -0.924 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 1.316 121.486 120.200 -0.051 0.000 2.248 148 E HA 0.633 4.977 4.350 -0.009 0.000 0.267 148 E C -1.958 174.673 176.600 0.053 0.000 0.877 148 E CA -0.726 55.666 56.400 -0.014 0.000 0.759 148 E CB 2.249 31.904 29.700 -0.074 0.000 1.182 148 E HN 0.802 nan 8.360 nan 0.000 0.418 149 I N 4.856 125.495 120.570 0.115 0.000 2.382 149 I HA 0.278 4.442 4.170 -0.009 0.000 0.285 149 I C -1.289 174.918 176.117 0.151 0.000 1.007 149 I CA -0.848 60.544 61.300 0.153 0.000 1.142 149 I CB 0.972 39.107 38.000 0.224 0.000 1.289 149 I HN 0.529 nan 8.210 nan 0.000 0.453 150 Y N 5.614 125.906 120.300 -0.012 0.000 2.326 150 Y HA 0.287 4.831 4.550 -0.010 0.000 0.329 150 Y C 0.542 176.432 175.900 -0.016 0.000 0.973 150 Y CA -0.625 57.445 58.100 -0.049 0.000 1.162 150 Y CB 1.250 39.676 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 4.244 4.460 -0.009 0.000 0.302 151 C C 0.826 175.794 174.990 -0.037 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 1.020 nan 8.230 nan 0.000 0.718 152 E N -2.203 118.007 120.200 0.017 0.000 3.673 152 E HA -0.223 4.121 4.350 -0.009 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 -0.118 120.428 120.500 0.077 0.000 2.532 153 R HA 0.581 4.916 4.340 -0.009 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 1.917 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 3.269 123.205 119.914 0.035 0.000 2.398 154 V HA 0.427 4.541 4.120 -0.009 0.000 0.286 154 V C 0.055 176.149 176.094 0.001 0.000 1.026 154 V CA -0.712 61.599 62.300 0.018 0.000 0.868 154 V CB 1.381 33.196 31.823 -0.013 0.000 0.982 154 V HN 0.669 nan 8.190 nan 0.000 0.443 155 R N 2.643 123.139 120.500 -0.008 0.000 2.637 155 R HA 0.441 4.775 4.340 -0.009 0.000 0.291 155 R C -1.055 175.218 176.300 -0.045 0.000 0.963 155 R CA -0.668 55.414 56.100 -0.030 0.000 0.901 155 R CB 1.626 31.898 30.300 -0.047 0.000 1.160 155 R HN 0.722 nan 8.270 nan 0.000 0.457 156 D N 4.848 125.224 120.400 -0.040 0.000 2.365 156 D HA 0.092 4.726 4.640 -0.009 0.000 0.237 156 D C 0.873 177.142 176.300 -0.052 0.000 1.190 156 D CA -0.170 53.809 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 3.250 124.421 121.223 -0.088 0.000 2.465 157 L HA -0.003 4.332 4.340 -0.009 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 -0.751 120.486 121.223 0.025 0.000 2.700 158 L HA 0.160 4.494 4.340 -0.009 0.000 0.234 158 L C 0.241 177.123 176.870 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 -0.277 118.424 118.700 0.002 0.000 2.666 159 N HA 0.196 4.930 4.740 -0.009 0.000 0.253 159 N C -2.141 173.361 175.510 -0.014 0.000 1.621 159 N CA -1.000 52.047 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 1.229 178.516 177.300 -0.022 0.000 1.148 160 P CA 0.821 63.906 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 4.160 4.320 -0.009 0.000 0.207 161 K C 0.894 177.486 176.600 -0.014 0.000 1.046 161 K CA 0.826 57.105 56.287 -0.013 0.000 0.929 161 K CB -0.572 31.923 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 4.742 4.740 -0.009 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 0.169 4.484 4.320 -0.009 0.000 0.206 163 K C 0.155 176.747 176.600 -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 33.245 32.500 -0.019 0.000 0.856 163 K HN 0.645 nan 8.250 nan 0.000 0.502 164 G N 1.587 110.380 108.800 -0.012 0.000 2.389 164 G HA2 0.191 4.145 3.960 -0.009 0.000 0.317 164 G HA3 0.191 4.145 3.960 -0.009 0.000 0.317 164 G C -0.429 174.466 174.900 -0.009 0.000 1.137 164 G CA -0.629 44.466 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 0.332 5.066 4.740 -0.009 0.000 0.271 165 N C -0.023 175.480 175.510 -0.011 0.000 1.069 165 N CA -0.690 52.358 53.050 -0.002 0.000 0.965 165 N CB 1.363 39.857 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 4.581 4.340 -0.009 0.000 0.269 166 L C 1.240 178.072 176.870 -0.062 0.000 1.179 166 L CA -0.587 54.229 54.840 -0.040 0.000 0.828 166 L CB 0.412 42.444 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 4.696 4.340 -0.009 0.000 0.310 167 R C -1.064 175.094 176.300 -0.237 0.000 1.068 167 R CA -0.537 55.494 56.100 -0.114 0.000 0.957 167 R CB 1.056 31.302 30.300 -0.090 0.000 1.003 167 R HN 0.431 nan 8.270 nan 0.000 0.454 168 V N 6.292 126.047 119.914 -0.265 0.000 2.461 168 V HA 0.337 4.451 4.120 -0.009 0.000 0.275 168 V C 0.450 176.147 176.094 -0.662 0.000 1.047 168 V CA -0.096 61.889 62.300 -0.525 0.000 0.955 168 V CB 1.076 32.576 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 5.024 4.340 -0.009 0.000 0.257 169 R C -1.127 174.941 176.300 -0.388 0.000 1.107 169 R CA -1.065 54.696 56.100 -0.565 0.000 0.999 169 R CB 1.979 31.937 30.300 -0.570 0.000 1.209 169 R HN 0.606 nan 8.270 nan 0.000 0.486 170 E N 0.836 121.119 120.200 0.137 0.000 2.141 170 E HA 0.128 4.473 4.350 -0.009 0.000 0.259 170 E C -1.410 175.402 176.600 0.353 0.000 0.883 170 E CA -0.512 56.094 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 5.725 125.011 119.070 0.360 0.000 2.848 171 H HA 0.133 4.683 4.556 -0.009 0.000 0.341 171 H C -1.395 174.012 175.328 0.132 0.000 1.060 171 H CA -1.120 55.060 56.048 0.221 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 -0.186 nan 4.420 nan 0.000 0.218 172 P C 0.725 178.066 177.300 0.069 0.000 1.146 172 P CA 1.377 64.431 63.100 -0.077 0.000 0.813 172 P CB 0.541 32.140 31.700 -0.169 0.000 0.778 173 L N -2.602 118.783 121.223 0.271 0.000 2.902 173 L HA 0.224 4.558 4.340 -0.009 0.000 0.254 173 L C 2.034 179.030 176.870 0.212 0.000 1.115 173 L CA 0.181 55.166 54.840 0.242 0.000 0.947 173 L CB 0.140 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 0.490 4.825 4.340 -0.009 0.000 0.238 174 L C 0.861 177.756 176.870 0.042 0.000 1.143 174 L CA 0.115 54.949 54.840 -0.009 0.000 0.937 174 L CB 0.050 41.884 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 3.791 3.960 -0.009 0.000 0.387 175 G HA3 -0.164 3.791 3.960 -0.009 0.000 0.387 175 G C -2.900 172.127 174.900 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 -0.917 176.407 177.300 0.040 0.000 1.218 176 P CA 0.572 63.632 63.100 -0.066 0.000 0.780 176 P CB 0.621 32.106 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 5.054 4.550 -0.010 0.000 0.334 177 Y C -1.721 174.056 175.900 -0.205 0.000 1.196 177 Y CA -1.561 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 2.390 122.219 119.914 -0.143 0.000 2.364 178 V HA 0.240 4.355 4.120 -0.009 0.000 0.272 178 V C 0.097 176.126 176.094 -0.109 0.000 1.036 178 V CA -0.624 61.550 62.300 -0.209 0.000 0.880 178 V CB 0.967 32.730 31.823 -0.099 0.000 0.991 178 V HN 0.813 nan 8.190 nan 0.000 0.460 179 E N 4.527 124.587 120.200 -0.234 0.000 2.366 179 E HA 0.017 4.361 4.350 -0.009 0.000 0.266 179 E C -0.009 176.597 176.600 0.010 0.000 1.015 179 E CA 0.033 56.406 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 2.122 122.561 120.400 0.064 0.000 2.981 180 D HA -0.219 4.415 4.640 -0.009 0.000 0.223 180 D C -0.510 175.802 176.300 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 4.590 4.340 -0.009 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 1.250 43.314 42.059 0.009 0.000 1.142 181 L HN -0.088 nan 8.230 nan 0.000 0.443 182 S N 4.815 120.519 115.700 0.007 0.000 2.552 182 S HA 0.121 4.586 4.470 -0.009 0.000 0.289 182 S C 0.051 174.650 174.600 -0.002 0.000 1.304 182 S CA -0.051 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 3.793 124.190 120.400 -0.005 0.000 2.664 183 K HA 0.352 4.666 4.320 -0.009 0.000 0.234 183 K C -1.354 175.242 176.600 -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 32.751 32.500 -0.014 0.000 1.190 183 K HN 0.530 nan 8.250 nan 0.000 0.479 184 L N 3.098 124.317 121.223 -0.007 0.000 2.289 184 L HA 0.550 4.885 4.340 -0.009 0.000 0.285 184 L C 0.383 177.265 176.870 0.021 0.000 1.049 184 L CA -0.944 53.900 54.840 0.007 0.000 0.804 184 L CB 1.607 43.672 42.059 0.009 0.000 1.195 184 L HN 0.593 nan 8.230 nan 0.000 0.428 185 A N 3.591 126.430 122.820 0.031 0.000 2.363 185 A HA 0.628 4.942 4.320 -0.009 0.000 0.270 185 A C -0.206 177.424 177.584 0.076 0.000 1.121 185 A CA -0.403 51.668 52.037 0.057 0.000 0.800 185 A CB 0.702 19.733 19.000 0.051 0.000 1.052 185 A HN 0.591 nan 8.150 nan 0.000 0.493 186 V N 0.197 120.191 119.914 0.134 0.000 2.789 186 V HA 0.779 4.894 4.120 -0.009 0.000 0.311 186 V C 0.285 176.530 176.094 0.251 0.000 1.073 186 V CA 0.151 62.542 62.300 0.150 0.000 0.921 186 V CB 1.316 33.240 31.823 0.168 0.000 1.009 186 V HN 1.104 nan 8.190 nan 0.000 0.426 187 T N -1.220 113.409 114.554 0.125 0.000 3.085 187 T HA 0.475 4.819 4.350 -0.009 0.000 0.264 187 T C 0.460 175.152 174.700 -0.013 0.000 1.019 187 T CA 0.401 62.610 62.100 0.183 0.000 0.910 187 T CB -0.425 68.509 68.868 0.110 0.000 1.059 187 T HN 1.605 nan 8.240 nan 0.000 0.542 188 S N -0.374 115.012 115.700 -0.522 0.000 2.565 188 S HA 0.434 4.898 4.470 -0.009 0.000 0.269 188 S C 0.116 173.874 174.600 -1.404 0.000 1.153 188 S CA -0.851 56.811 58.200 -0.896 0.000 0.835 188 S CB 1.005 63.992 63.200 -0.354 0.000 1.122 188 S HN 0.047 nan 8.310 nan 0.000 0.462 189 Y N 2.654 122.210 120.300 -1.239 0.000 2.224 189 Y HA -0.056 4.487 4.550 -0.011 0.000 0.289 189 Y C 1.804 177.496 175.900 -0.347 0.000 1.146 189 Y CA 2.250 59.956 58.100 -0.655 0.000 1.182 189 Y CB -0.654 37.668 38.460 -0.230 0.000 0.983 189 Y HN 0.751 nan 8.280 nan 0.000 0.524 190 N N 0.717 119.097 118.700 -0.533 0.000 2.120 190 N HA -0.180 4.555 4.740 -0.009 0.000 0.188 190 N C 1.407 176.684 175.510 -0.388 0.000 1.024 190 N CA 1.638 54.396 53.050 -0.487 0.000 0.852 190 N CB -0.482 37.852 38.487 -0.255 0.000 1.003 190 N HN 0.488 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 4.550 4.640 -0.009 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 3.880 4.170 -0.009 0.000 0.251 192 I C 2.236 178.308 176.117 -0.076 0.000 1.136 192 I CA 1.014 62.300 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 0.796 120.405 119.800 -0.317 0.000 2.172 193 Q HA -0.211 4.124 4.340 -0.009 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 -0.333 0.000 0.855 193 Q CB -0.080 28.244 28.738 -0.690 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 4.530 4.640 -0.009 0.000 0.200 194 D C 1.717 178.004 176.300 -0.022 0.000 0.978 194 D CA 0.863 54.808 54.000 -0.091 0.000 0.833 194 D CB -0.027 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 0.152 121.377 121.223 0.004 0.000 2.093 195 L HA -0.099 4.236 4.340 -0.009 0.000 0.208 195 L C 2.540 179.505 176.870 0.158 0.000 1.085 195 L CA 0.664 55.550 54.840 0.077 0.000 0.755 195 L CB -0.267 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 4.247 4.480 -0.009 0.000 0.261 196 M C 1.743 178.119 176.300 0.127 0.000 1.067 196 M CA 1.898 57.268 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 -0.314 120.110 120.400 0.041 0.000 2.117 197 D HA -0.162 4.472 4.640 -0.009 0.000 0.197 197 D C 2.047 178.382 176.300 0.059 0.000 0.987 197 D CA 1.689 55.708 54.000 0.031 0.000 0.829 197 D CB -0.449 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 -0.066 115.673 115.700 0.064 0.000 2.368 198 S HA -0.089 4.375 4.470 -0.009 0.000 0.225 198 S C 2.137 176.787 174.600 0.084 0.000 1.030 198 S CA 1.805 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 0.296 nan 8.310 nan 0.000 0.459 199 G N 1.655 110.562 108.800 0.179 0.000 2.418 199 G HA2 -0.193 3.762 3.960 -0.009 0.000 0.217 199 G HA3 -0.193 3.762 3.960 -0.009 0.000 0.217 199 G C 1.519 176.478 174.900 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 0.690 119.511 118.700 0.203 0.000 2.223 200 N HA -0.047 4.687 4.740 -0.009 0.000 0.185 200 N C 2.077 177.607 175.510 0.034 0.000 1.016 200 N CA 0.805 53.926 53.050 0.119 0.000 0.863 200 N CB -0.157 38.400 38.487 0.117 0.000 0.983 200 N HN 0.389 nan 8.380 nan 0.000 0.429 201 K N -0.204 120.212 120.400 0.026 0.000 2.228 201 K HA -0.004 4.310 4.320 -0.009 0.000 0.202 201 K C -0.668 175.920 176.600 -0.021 0.000 1.051 201 K CA 0.843 57.130 56.287 0.001 0.000 0.960 201 K CB -0.475 32.026 32.500 0.002 0.000 0.743 201 K HN 0.187 nan 8.250 nan 0.000 0.458 202 P HA 0.093 nan 4.420 nan 0.000 0.257 202 P C -0.045 177.204 177.300 -0.086 0.000 1.281 202 P CA 0.225 63.292 63.100 -0.055 0.000 0.826 202 P CB -0.107 31.561 31.700 -0.054 0.000 1.237 203 R N -0.232 120.218 120.500 -0.083 0.000 2.577 203 R HA 0.445 4.780 4.340 -0.009 0.000 0.269 203 R C 0.842 177.084 176.300 -0.096 0.000 1.084 203 R CA 0.481 56.520 56.100 -0.102 0.000 1.163 203 R CB 0.671 30.921 30.300 -0.084 0.000 1.100 203 R HN 0.203 nan 8.270 nan 0.000 0.547 204 T N -1.085 113.392 114.554 -0.127 0.000 2.780 204 T HA 0.527 4.871 4.350 -0.009 0.000 0.294 204 T C 0.031 174.678 174.700 -0.088 0.000 0.949 204 T CA -0.535 61.477 62.100 -0.145 0.000 1.074 204 T CB 0.694 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 5.121 4.470 -0.009 0.000 0.308 214 S C 0.558 175.166 174.600 0.014 0.000 1.097 214 S CA -0.216 57.989 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 0.428 4.892 4.470 -0.009 0.000 0.277 215 S C 0.332 174.926 174.600 -0.009 0.000 1.315 215 S CA -0.699 57.510 58.200 0.016 0.000 1.050 215 S CB 0.560 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 1.523 122.031 120.500 0.015 0.000 2.659 216 R HA 0.230 4.564 4.340 -0.009 0.000 0.418 216 R C -0.193 175.987 176.300 -0.199 0.000 1.076 216 R CA -0.279 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 0.325 115.978 115.700 -0.078 0.000 2.621 217 S HA 0.544 5.008 4.470 -0.009 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 0.451 119.575 119.070 0.090 0.000 2.499 218 H HA 0.737 5.288 4.556 -0.009 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 4.864 4.320 -0.009 0.000 0.316 219 A C -0.738 177.026 177.584 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 4.512 4.120 -0.009 0.000 0.291 220 V C -1.080 175.286 176.094 0.452 0.000 1.018 220 V CA -0.260 62.229 62.300 0.314 0.000 0.842 220 V CB 1.144 33.076 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 5.055 4.527 -0.007 0.000 0.364 221 F C 0.278 176.101 175.800 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 6.586 125.142 118.700 -0.240 0.000 2.362 222 N HA 0.608 5.343 4.740 -0.009 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 2.821 123.344 120.570 -0.079 0.000 2.466 223 I HA 0.353 4.517 4.170 -0.009 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 6.499 127.078 120.570 0.015 0.000 2.306 224 I HA 0.207 4.371 4.170 -0.009 0.000 0.288 224 I C -0.592 175.590 176.117 0.109 0.000 1.036 224 I CA -0.350 60.974 61.300 0.040 0.000 1.221 224 I CB 0.772 38.775 38.000 0.005 0.000 1.385 224 I HN 0.368 nan 8.210 nan 0.000 0.472 225 F N 6.708 126.609 119.950 -0.081 0.000 2.334 225 F HA 0.438 4.960 4.527 -0.008 0.000 0.367 225 F C 0.118 175.865 175.800 -0.088 0.000 1.115 225 F CA -0.611 57.319 58.000 -0.116 0.000 1.116 225 F CB 0.867 39.750 39.000 -0.194 0.000 1.230 225 F HN 0.290 nan 8.300 nan 0.000 0.484 226 T N 6.462 120.876 114.554 -0.233 0.000 2.767 226 T HA 0.353 4.697 4.350 -0.009 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 2.586 122.088 119.800 -0.496 0.000 2.333 227 Q HA 0.374 4.708 4.340 -0.009 0.000 0.265 227 Q C -0.622 175.171 176.000 -0.346 0.000 0.989 227 Q CA -0.686 54.838 55.803 -0.464 0.000 0.842 227 Q CB 1.985 30.481 28.738 -0.404 0.000 1.262 227 Q HN 0.428 nan 8.270 nan 0.000 0.451 228 K N 2.743 122.914 120.400 -0.381 0.000 2.293 228 K HA 0.400 4.714 4.320 -0.009 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 2.492 122.913 120.500 -0.131 0.000 2.255 229 R HA 0.137 4.471 4.340 -0.009 0.000 0.326 229 R C -0.987 175.318 176.300 0.008 0.000 0.986 229 R CA -0.710 55.347 56.100 -0.072 0.000 0.847 229 R CB 0.579 30.843 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 -0.084 0.000 2.604 230 H HA 0.123 4.673 4.556 -0.009 0.000 0.306 230 H C -1.019 174.283 175.328 -0.045 0.000 1.075 230 H CA -0.472 55.539 56.048 -0.061 0.000 1.357 230 H CB 0.917 30.646 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 4.959 4.640 -0.009 0.000 0.239 231 D C -0.797 175.312 176.300 -0.318 0.000 1.104 231 D CA -0.665 53.220 54.000 -0.192 0.000 0.840 231 D CB 0.856 41.574 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 4.855 4.320 -0.009 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 -0.248 18.739 19.000 -0.021 0.000 1.148 232 A HN 0.839 nan 8.150 nan 0.000 0.545 233 E N 1.092 121.230 120.200 -0.103 0.000 1.547 233 E HA -0.111 4.233 4.350 -0.009 0.000 0.237 233 E C 0.494 177.051 176.600 -0.070 0.000 1.060 233 E CA 0.476 56.837 56.400 -0.066 0.000 1.460 233 E CB -0.886 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 -0.301 114.200 114.554 -0.089 0.000 2.912 234 T HA 0.412 4.757 4.350 -0.009 0.000 0.280 234 T C 0.079 174.697 174.700 -0.136 0.000 0.989 234 T CA -0.279 61.768 62.100 -0.088 0.000 0.995 234 T CB 1.210 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 2.222 120.856 118.700 -0.109 0.000 2.538 235 N HA 0.196 4.930 4.740 -0.009 0.000 0.291 235 N C -0.049 175.405 175.510 -0.094 0.000 1.323 235 N CA -0.323 52.645 53.050 -0.136 0.000 0.934 235 N CB 0.192 38.648 38.487 -0.052 0.000 1.255 235 N HN 0.628 nan 8.380 nan 0.000 0.509 236 I N -1.241 119.268 120.570 -0.102 0.000 2.577 236 I HA 0.438 4.602 4.170 -0.009 0.000 0.300 236 I C 0.001 176.080 176.117 -0.064 0.000 0.990 236 I CA -0.241 61.022 61.300 -0.063 0.000 1.283 236 I CB 0.803 38.769 38.000 -0.056 0.000 1.411 236 I HN -0.232 nan 8.210 nan 0.000 0.515 237 T N 4.218 118.757 114.554 -0.026 0.000 2.864 237 T HA 0.353 4.697 4.350 -0.009 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 0.635 69.520 68.868 0.029 0.000 0.976 237 T HN 0.886 nan 8.240 nan 0.000 0.459 238 T N 1.662 116.186 114.554 -0.049 0.000 2.814 238 T HA 0.431 4.775 4.350 -0.009 0.000 0.297 238 T C 0.057 174.710 174.700 -0.078 0.000 0.956 238 T CA -0.696 61.369 62.100 -0.059 0.000 1.123 238 T CB 0.941 69.774 68.868 -0.058 0.000 0.902 238 T HN 0.491 nan 8.240 nan 0.000 0.528 239 E N 1.763 121.913 120.200 -0.084 0.000 2.283 239 E HA 0.423 4.767 4.350 -0.009 0.000 0.267 239 E C -0.406 176.121 176.600 -0.121 0.000 1.045 239 E CA -0.815 55.519 56.400 -0.109 0.000 0.884 239 E CB 0.927 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 1.956 122.259 120.400 -0.160 0.000 2.578 240 K HA 0.361 4.675 4.320 -0.009 0.000 0.250 240 K C -1.850 174.624 176.600 -0.209 0.000 0.955 240 K CA -0.535 55.650 56.287 -0.170 0.000 0.825 240 K CB 1.574 33.966 32.500 -0.180 0.000 1.151 240 K HN 0.220 nan 8.250 nan 0.000 0.432 241 V N 2.682 122.502 119.914 -0.157 0.000 2.487 241 V HA 0.452 4.566 4.120 -0.009 0.000 0.298 241 V C -0.712 175.331 176.094 -0.086 0.000 1.028 241 V CA -0.800 61.417 62.300 -0.138 0.000 0.860 241 V CB 1.718 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 3.358 119.026 115.700 -0.054 0.000 2.561 242 S HA 0.632 5.097 4.470 -0.009 0.000 0.303 242 S C -0.829 173.813 174.600 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 65.079 63.200 0.079 0.000 1.010 242 S HN 0.716 nan 8.310 nan 0.000 0.482 243 K N 3.066 123.504 120.400 0.064 0.000 2.227 243 K HA 0.497 4.811 4.320 -0.009 0.000 0.280 243 K C -1.183 175.470 176.600 0.089 0.000 1.041 243 K CA -0.622 55.702 56.287 0.061 0.000 0.905 243 K CB 0.422 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 3.417 124.041 120.570 0.091 0.000 2.328 244 I HA 0.146 4.310 4.170 -0.009 0.000 0.287 244 I C -0.565 175.622 176.117 0.117 0.000 1.012 244 I CA -0.541 60.827 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 5.074 4.470 -0.009 0.000 0.321 245 S C -0.360 174.350 174.600 0.183 0.000 1.080 245 S CA -0.584 57.702 58.200 0.143 0.000 1.106 245 S CB 0.998 64.266 63.200 0.114 0.000 0.984 245 S HN 0.372 nan 8.310 nan 0.000 0.464 246 L N 3.651 125.006 121.223 0.220 0.000 2.316 246 L HA 0.601 4.935 4.340 -0.009 0.000 0.280 246 L C -0.840 176.170 176.870 0.234 0.000 1.006 246 L CA -0.812 54.155 54.840 0.212 0.000 0.836 246 L CB 1.340 43.506 42.059 0.179 0.000 1.221 246 L HN 0.304 nan 8.230 nan 0.000 0.418 247 V N 1.428 121.485 119.914 0.239 0.000 2.459 247 V HA 0.331 4.445 4.120 -0.009 0.000 0.295 247 V C -0.680 175.563 176.094 0.249 0.000 1.029 247 V CA -0.432 62.018 62.300 0.250 0.000 0.874 247 V CB 2.073 34.040 31.823 0.240 0.000 0.985 247 V HN 0.621 nan 8.190 nan 0.000 0.438 248 D N 4.511 125.051 120.400 0.234 0.000 2.464 248 D HA 0.444 5.078 4.640 -0.009 0.000 0.243 248 D C -0.306 176.133 176.300 0.231 0.000 1.104 248 D CA -0.237 53.887 54.000 0.205 0.000 0.883 248 D CB 0.736 41.640 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 4.899 4.340 -0.009 0.000 0.261 249 L C 1.139 178.160 176.870 0.253 0.000 1.179 249 L CA -0.986 54.052 54.840 0.329 0.000 0.813 249 L CB 0.779 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 0.322 0.000 2.332 250 A HA 0.543 4.857 4.320 -0.009 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 0.263 19.166 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 4.432 3.960 -0.009 0.000 0.269 251 G HA3 0.478 4.432 3.960 -0.009 0.000 0.269 251 G C 0.235 175.065 174.900 -0.116 0.000 1.195 251 G CA 0.311 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 0.397 115.983 115.700 -0.191 0.000 2.646 252 S HA 0.509 4.973 4.470 -0.009 0.000 0.276 252 S C -0.156 174.398 174.600 -0.078 0.000 1.222 252 S CA -0.836 57.280 58.200 -0.141 0.000 1.014 252 S CB 1.876 64.954 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 4.787 4.740 -0.009 0.000 0.178 270 N C 1.541 177.008 175.510 -0.071 0.000 1.075 270 N CA 1.025 54.052 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 -2.027 118.477 120.570 -0.109 0.000 2.676 271 I HA 0.027 4.191 4.170 -0.009 0.000 0.259 271 I C 0.310 176.356 176.117 -0.120 0.000 1.194 271 I CA 1.241 62.429 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 1.109 119.777 118.700 -0.055 0.000 2.197 272 N HA 0.082 4.817 4.740 -0.009 0.000 0.228 272 N C 1.418 176.938 175.510 0.017 0.000 1.212 272 N CA -0.017 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 0.973 121.381 120.400 0.014 0.000 2.009 273 K HA -0.040 4.274 4.320 -0.009 0.000 0.210 273 K C 1.672 178.293 176.600 0.036 0.000 1.049 273 K CA 1.309 57.609 56.287 0.022 0.000 0.929 273 K CB 0.214 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 1.222 116.962 115.700 0.066 0.000 2.365 274 S HA -0.184 4.280 4.470 -0.009 0.000 0.225 274 S C 1.777 176.377 174.600 -0.000 0.000 1.039 274 S CA 1.273 59.500 58.200 0.044 0.000 1.033 274 S CB -0.306 62.941 63.200 0.079 0.000 0.887 274 S HN 0.206 nan 8.310 nan 0.000 0.447 275 L N 1.464 122.719 121.223 0.054 0.000 2.046 275 L HA -0.073 4.262 4.340 -0.009 0.000 0.208 275 L C 2.401 179.274 176.870 0.006 0.000 1.077 275 L CA 1.823 56.684 54.840 0.035 0.000 0.747 275 L CB -1.353 40.756 42.059 0.084 0.000 0.896 275 L HN 0.257 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 4.201 4.350 -0.009 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 0.382 nan 8.240 nan 0.000 0.444 277 T N 2.574 117.127 114.554 -0.003 0.000 2.746 277 T HA -0.032 4.313 4.350 -0.009 0.000 0.267 277 T C 1.899 176.587 174.700 -0.019 0.000 1.039 277 T CA 0.799 62.893 62.100 -0.009 0.000 1.142 277 T CB -0.463 68.405 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 4.404 4.340 -0.009 0.000 0.210 278 L C 2.521 179.368 176.870 -0.038 0.000 1.076 278 L CA 2.070 56.881 54.840 -0.048 0.000 0.749 278 L CB -1.207 40.808 42.059 -0.074 0.000 0.893 278 L HN 0.269 nan 8.230 nan 0.000 0.432 279 G N -0.601 108.163 108.800 -0.060 0.000 2.440 279 G HA2 -0.262 3.692 3.960 -0.009 0.000 0.218 279 G HA3 -0.262 3.692 3.960 -0.009 0.000 0.218 279 G C 1.636 176.635 174.900 0.164 0.000 1.154 279 G CA 0.908 45.975 45.100 -0.054 0.000 0.767 279 G HN 0.450 nan 8.290 nan 0.000 0.552 280 K N 0.013 120.457 120.400 0.073 0.000 2.057 280 K HA 0.033 4.347 4.320 -0.009 0.000 0.206 280 K C 2.561 179.159 176.600 -0.003 0.000 1.050 280 K CA 0.878 57.194 56.287 0.049 0.000 0.935 280 K CB -0.349 32.155 32.500 0.007 0.000 0.715 280 K HN 0.224 nan 8.250 nan 0.000 0.439 281 V N 2.113 122.001 119.914 -0.043 0.000 2.343 281 V HA -0.232 3.883 4.120 -0.009 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 31.394 31.823 -0.113 0.000 0.654 281 V HN 0.264 nan 8.190 nan 0.000 0.451 282 I N -0.326 120.264 120.570 0.034 0.000 2.226 282 I HA -0.213 3.951 4.170 -0.009 0.000 0.245 282 I C 2.551 178.712 176.117 0.074 0.000 1.100 282 I CA 1.531 62.879 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 4.339 4.470 -0.009 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 -0.309 62.917 63.200 0.044 0.000 0.859 283 S HN 0.531 nan 8.310 nan 0.000 0.453 284 A N 1.654 124.467 122.820 -0.012 0.000 1.877 284 A HA -0.033 4.281 4.320 -0.009 0.000 0.216 284 A C 2.116 179.686 177.584 -0.024 0.000 1.186 284 A CA 1.246 53.262 52.037 -0.036 0.000 0.620 284 A CB -0.852 18.099 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 -0.213 4.122 4.340 -0.009 0.000 0.209 285 L C 3.042 179.925 176.870 0.022 0.000 1.083 285 L CA 1.074 55.924 54.840 0.016 0.000 0.752 285 L CB -0.535 41.552 42.059 0.048 0.000 0.899 285 L HN 0.463 nan 8.230 nan 0.000 0.433 286 A N -0.435 122.397 122.820 0.019 0.000 1.968 286 A HA -0.202 4.112 4.320 -0.009 0.000 0.217 286 A C 2.177 179.763 177.584 0.003 0.000 1.169 286 A CA 1.500 53.546 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 -0.169 120.029 120.200 -0.004 0.000 2.106 287 E HA -0.046 4.298 4.350 -0.009 0.000 0.192 287 E C 1.132 177.729 176.600 -0.004 0.000 0.984 287 E CA 0.528 56.923 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 3.471 123.956 120.570 -0.142 0.000 2.465 304 I HA 0.446 4.610 4.170 -0.009 0.000 0.291 304 I C -2.221 173.721 176.117 -0.293 0.000 1.014 304 I CA -1.808 59.307 61.300 -0.308 0.000 1.093 304 I CB 2.329 39.962 38.000 -0.612 0.000 1.267 304 I HN 0.514 nan 8.210 nan 0.000 0.431 305 P HA 0.104 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 -0.101 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 1.412 121.682 120.300 -0.050 0.000 2.114 306 Y HA -0.186 4.358 4.550 -0.010 0.000 0.282 306 Y C 2.398 178.254 175.900 -0.074 0.000 1.165 306 Y CA 1.466 59.547 58.100 -0.031 0.000 1.148 306 Y CB -0.587 37.867 38.460 -0.009 0.000 0.972 306 Y HN 0.063 nan 8.280 nan 0.000 0.504 307 R N 0.426 120.898 120.500 -0.048 0.000 2.328 307 R HA -0.093 4.242 4.340 -0.009 0.000 0.207 307 R C 0.913 177.120 176.300 -0.156 0.000 1.056 307 R CA 0.711 56.625 56.100 -0.310 0.000 1.016 307 R CB -0.582 29.414 30.300 -0.505 0.000 0.872 307 R HN 0.412 nan 8.270 nan 0.000 0.471 308 D N 0.824 121.188 120.400 -0.061 0.000 2.350 308 D HA -0.050 4.584 4.640 -0.009 0.000 0.216 308 D C 0.338 176.646 176.300 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 -2.424 113.314 115.700 0.062 0.000 2.547 309 S HA 0.268 4.732 4.470 -0.009 0.000 0.270 309 S C 0.705 175.429 174.600 0.206 0.000 1.150 309 S CA -0.844 57.420 58.200 0.106 0.000 0.850 309 S CB 1.644 64.886 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 3.979 4.120 -0.009 0.000 0.248 310 V C 2.335 178.523 176.094 0.156 0.000 1.055 310 V CA 2.264 64.702 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 0.910 122.189 121.223 0.093 0.000 1.994 311 L HA -0.163 4.171 4.340 -0.009 0.000 0.208 311 L C 2.736 179.630 176.870 0.040 0.000 1.071 311 L CA 2.882 57.730 54.840 0.013 0.000 0.745 311 L CB -1.005 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 -4.199 110.409 114.554 0.089 0.000 2.951 312 T HA -0.210 4.135 4.350 -0.009 0.000 0.268 312 T C 1.681 176.544 174.700 0.273 0.000 1.073 312 T CA 0.816 63.010 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 2.235 123.562 121.300 0.046 0.000 2.378 313 W HA 0.197 4.851 4.660 -0.009 0.000 0.313 313 W C 1.800 178.302 176.519 -0.028 0.000 1.197 313 W CA 0.143 57.501 57.345 0.022 0.000 1.304 313 W CB -0.997 28.475 29.460 0.020 0.000 1.148 313 W HN 0.250 nan 8.180 nan 0.000 0.494 314 L N 0.331 121.595 121.223 0.070 0.000 2.131 314 L HA -0.186 4.148 4.340 -0.009 0.000 0.210 314 L C 2.145 179.000 176.870 -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 41.200 42.059 -0.099 0.000 0.903 314 L HN -0.087 nan 8.230 nan 0.000 0.435 315 L N -0.867 120.357 121.223 0.001 0.000 2.629 315 L HA 0.064 4.399 4.340 -0.009 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 41.670 42.059 -0.056 0.000 1.137 315 L HN 0.210 nan 8.230 nan 0.000 0.457 316 R N 1.016 121.458 120.500 -0.095 0.000 2.133 316 R HA -0.219 4.115 4.340 -0.009 0.000 0.245 316 R C 1.838 177.957 176.300 -0.300 0.000 1.137 316 R CA 1.879 57.741 56.100 -0.397 0.000 0.947 316 R CB 0.113 30.117 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 4.228 4.350 -0.009 0.000 0.194 317 E C 1.451 178.041 176.600 -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 -0.000 118.697 118.700 -0.004 0.000 2.354 318 N HA 0.026 4.761 4.740 -0.009 0.000 0.179 318 N C 1.783 177.328 175.510 0.058 0.000 1.021 318 N CA 0.342 53.415 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 -1.063 120.189 121.223 0.047 0.000 2.084 319 L HA 0.135 4.469 4.340 -0.009 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 41.960 42.059 0.165 0.000 0.918 319 L HN 0.233 nan 8.230 nan 0.000 0.444 320 G N -0.989 107.892 108.800 0.135 0.000 3.969 320 G HA2 0.423 4.377 3.960 -0.009 0.000 0.291 320 G HA3 0.423 4.377 3.960 -0.009 0.000 0.291 320 G C 0.166 175.110 174.900 0.073 0.000 1.016 320 G CA 0.358 45.539 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 4.313 3.960 -0.009 0.000 0.208 321 G HA3 0.359 4.313 3.960 -0.009 0.000 0.208 321 G C -0.498 174.421 174.900 0.032 0.000 1.334 321 G CA -0.778 44.334 45.100 0.018 0.000 1.024 321 G HN 0.111 nan 8.290 nan 0.000 0.574 322 N N 0.193 118.915 118.700 0.036 0.000 2.605 322 N HA 0.353 5.087 4.740 -0.009 0.000 0.258 322 N C -0.614 174.936 175.510 0.068 0.000 1.156 322 N CA 0.136 53.220 53.050 0.057 0.000 1.008 322 N CB 0.078 38.603 38.487 0.062 0.000 1.354 322 N HN 0.524 nan 8.380 nan 0.000 0.509 323 S N 2.447 118.178 115.700 0.051 0.000 2.542 323 S HA 0.391 4.855 4.470 -0.009 0.000 0.276 323 S C -1.389 173.207 174.600 -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 63.964 63.200 0.059 0.000 1.109 323 S HN 0.389 nan 8.310 nan 0.000 0.458 324 R N 3.063 123.533 120.500 -0.051 0.000 2.205 324 R HA 0.413 4.747 4.340 -0.009 0.000 0.342 324 R C -0.566 175.732 176.300 -0.002 0.000 1.058 324 R CA -0.163 55.850 56.100 -0.145 0.000 0.904 324 R CB 0.841 30.916 30.300 -0.376 0.000 1.089 324 R HN 0.673 nan 8.270 nan 0.000 0.471 325 T N 1.164 115.742 114.554 0.040 0.000 2.885 325 T HA 0.671 5.015 4.350 -0.009 0.000 0.285 325 T C -0.588 174.188 174.700 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 71.010 68.868 0.186 0.000 1.022 325 T HN 0.615 nan 8.240 nan 0.000 0.466 326 A N 2.864 125.760 122.820 0.127 0.000 2.435 326 A HA 0.848 5.162 4.320 -0.009 0.000 0.304 326 A C -0.863 176.613 177.584 -0.178 0.000 1.064 326 A CA -0.813 51.249 52.037 0.043 0.000 0.727 326 A CB 1.651 20.699 19.000 0.080 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 5.087 4.480 -0.009 0.000 0.325 327 M C -1.865 174.217 176.300 -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 4.563 124.288 119.914 -0.316 0.000 2.326 328 V HA 0.551 4.665 4.120 -0.009 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 5.108 4.320 -0.009 0.000 0.306 329 A C 0.562 178.126 177.584 -0.035 0.000 1.300 329 A CA -0.143 51.868 52.037 -0.042 0.000 0.925 329 A CB 0.401 19.314 19.000 -0.145 0.000 1.152 329 A HN 1.172 nan 8.150 nan 0.000 0.544 330 A N 3.439 126.264 122.820 0.008 0.000 2.366 330 A HA 0.640 4.954 4.320 -0.009 0.000 0.272 330 A C -0.238 177.331 177.584 -0.025 0.000 1.135 330 A CA -0.157 51.877 52.037 -0.005 0.000 0.804 330 A CB 0.001 19.005 19.000 0.007 0.000 1.064 330 A HN 0.844 nan 8.150 nan 0.000 0.499 331 L N 2.160 123.361 121.223 -0.037 0.000 2.365 331 L HA 0.497 4.832 4.340 -0.009 0.000 0.273 331 L C 0.513 177.354 176.870 -0.050 0.000 1.000 331 L CA -0.604 54.209 54.840 -0.045 0.000 0.819 331 L CB 2.073 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 3.191 118.872 115.700 -0.033 0.000 2.565 332 S HA 0.402 4.866 4.470 -0.009 0.000 0.274 332 S C -1.598 172.977 174.600 -0.041 0.000 1.309 332 S CA -1.091 57.096 58.200 -0.020 0.000 1.043 332 S CB 1.078 64.292 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 0.065 177.369 177.300 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 1.614 124.543 122.820 0.182 0.000 2.388 334 A HA 0.194 4.508 4.320 -0.009 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 0.184 19.372 19.000 0.314 0.000 1.029 334 A HN 0.011 nan 8.150 nan 0.000 0.489 335 D N 2.286 122.807 120.400 0.201 0.000 2.123 335 D HA -0.296 4.339 4.640 -0.009 0.000 0.196 335 D C 1.470 177.860 176.300 0.149 0.000 0.992 335 D CA 1.936 56.032 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 -2.400 118.239 120.570 0.116 0.000 2.657 336 I HA -0.106 4.058 4.170 -0.009 0.000 0.261 336 I C 0.653 176.837 176.117 0.112 0.000 1.212 336 I CA 1.191 62.548 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 0.026 118.802 118.700 0.127 0.000 2.273 337 N HA 0.036 4.770 4.740 -0.009 0.000 0.231 337 N C 1.003 176.584 175.510 0.118 0.000 1.134 337 N CA -0.134 52.979 53.050 0.104 0.000 0.856 337 N CB 0.025 38.555 38.487 0.072 0.000 1.068 337 N HN 0.492 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 4.233 4.550 -0.010 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 38.607 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 4.469 4.640 -0.009 0.000 0.195 339 D C 1.925 178.188 176.300 -0.061 0.000 0.989 339 D CA 1.815 55.805 54.000 -0.016 0.000 0.827 339 D CB -0.295 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 4.242 4.350 -0.009 0.000 0.192 340 E C 2.211 178.790 176.600 -0.035 0.000 0.991 340 E CA 1.204 57.599 56.400 -0.007 0.000 0.799 340 E CB -0.566 29.136 29.700 0.003 0.000 0.748 340 E HN 0.170 nan 8.360 nan 0.000 0.449 341 T N 1.189 115.701 114.554 -0.071 0.000 2.746 341 T HA -0.134 4.211 4.350 -0.009 0.000 0.267 341 T C 1.740 176.346 174.700 -0.156 0.000 1.039 341 T CA 1.032 63.077 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 4.325 4.340 -0.009 0.000 0.208 342 L C 2.600 179.394 176.870 -0.127 0.000 1.077 342 L CA 1.766 56.434 54.840 -0.286 0.000 0.747 342 L CB -1.084 40.687 42.059 -0.480 0.000 0.896 342 L HN 0.197 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 4.259 4.470 -0.009 0.000 0.225 343 S C 1.922 176.642 174.600 0.200 0.000 1.030 343 S CA 1.908 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 2.734 117.370 114.554 0.138 0.000 2.746 344 T HA 0.022 4.367 4.350 -0.009 0.000 0.267 344 T C 1.732 176.463 174.700 0.052 0.000 1.039 344 T CA 1.459 63.685 62.100 0.211 0.000 1.142 344 T CB -0.417 68.527 68.868 0.128 0.000 0.866 344 T HN 0.327 nan 8.240 nan 0.000 0.444 345 L N 0.316 121.451 121.223 -0.146 0.000 2.079 345 L HA -0.099 4.235 4.340 -0.009 0.000 0.210 345 L C 2.854 179.564 176.870 -0.267 0.000 1.081 345 L CA 1.380 55.997 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 -1.429 118.986 120.500 -0.142 0.000 2.090 346 R HA -0.128 4.206 4.340 -0.009 0.000 0.228 346 R C 2.216 178.472 176.300 -0.073 0.000 1.110 346 R CA 1.267 57.355 56.100 -0.020 0.000 0.973 346 R CB -0.287 29.997 30.300 -0.027 0.000 0.869 346 R HN 0.275 nan 8.270 nan 0.000 0.440 347 Y N 0.188 120.482 120.300 -0.011 0.000 2.314 347 Y HA -0.074 4.471 4.550 -0.009 0.000 0.293 347 Y C 2.399 178.253 175.900 -0.077 0.000 1.129 347 Y CA 1.061 59.120 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 -0.422 122.442 122.820 0.073 0.000 1.968 348 A HA -0.192 4.122 4.320 -0.009 0.000 0.217 348 A C 1.771 179.512 177.584 0.261 0.000 1.169 348 A CA 1.829 53.899 52.037 0.055 0.000 0.638 348 A CB -0.661 18.256 19.000 -0.139 0.000 0.812 348 A HN 0.454 nan 8.150 nan 0.000 0.446 349 D N -0.513 120.068 120.400 0.302 0.000 2.144 349 D HA -0.126 4.509 4.640 -0.009 0.000 0.200 349 D C 2.201 178.576 176.300 0.126 0.000 0.978 349 D CA 1.252 55.413 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 0.057 4.391 4.340 -0.009 0.000 0.229 350 R C 2.449 178.785 176.300 0.060 0.000 1.120 350 R CA 1.037 57.152 56.100 0.026 0.000 0.967 350 R CB -0.445 29.832 30.300 -0.038 0.000 0.862 350 R HN 0.140 nan 8.270 nan 0.000 0.436 351 A N 1.931 124.803 122.820 0.087 0.000 1.948 351 A HA -0.225 4.090 4.320 -0.009 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 -0.196 4.118 4.320 -0.009 0.000 0.206 352 K C 1.984 178.613 176.600 0.048 0.000 1.048 352 K CA 1.740 58.077 56.287 0.084 0.000 0.933 352 K CB -0.151 32.406 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 4.431 4.340 -0.009 0.000 0.206 353 Q C 0.296 176.315 176.000 0.032 0.000 0.947 353 Q CA 0.105 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 0.276 nan 8.270 nan 0.000 0.511 354 I N 1.514 122.114 120.570 0.049 0.000 2.634 354 I HA 0.084 4.249 4.170 -0.009 0.000 0.284 354 I C 0.312 176.456 176.117 0.046 0.000 1.124 354 I CA 0.082 61.416 61.300 0.055 0.000 1.417 354 I CB 0.523 38.572 38.000 0.082 0.000 1.396 354 I HN 0.038 nan 8.210 nan 0.000 0.571 355 R N 5.061 125.586 120.500 0.041 0.000 2.621 355 R HA 0.437 4.771 4.340 -0.009 0.000 0.284 355 R C -1.497 174.823 176.300 0.033 0.000 0.998 355 R CA -0.713 55.404 56.100 0.029 0.000 0.895 355 R CB 1.541 31.853 30.300 0.019 0.000 1.195 355 R HN 0.637 nan 8.270 nan 0.000 0.450 356 N N 1.497 120.211 118.700 0.022 0.000 2.238 356 N HA 0.241 4.975 4.740 -0.009 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 4.619 4.350 -0.009 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 1.504 121.446 119.914 0.046 0.000 2.630 358 V HA 0.976 5.091 4.120 -0.009 0.000 0.305 358 V C -0.108 176.114 176.094 0.214 0.000 1.046 358 V CA -0.979 61.385 62.300 0.106 0.000 0.934 358 V CB 1.816 33.629 31.823 -0.016 0.000 1.003 358 V HN 0.865 nan 8.190 nan 0.000 0.451 359 S N 2.620 118.482 115.700 0.269 0.000 2.536 359 S HA 0.613 5.077 4.470 -0.009 0.000 0.271 359 S C -0.753 173.868 174.600 0.034 0.000 1.134 359 S CA -0.248 58.057 58.200 0.176 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 0.366 4.480 4.120 -0.009 0.000 0.296 360 V C -0.387 175.589 176.094 -0.197 0.000 1.046 360 V CA -0.275 61.761 62.300 -0.440 0.000 1.066 360 V CB 0.300 31.816 31.823 -0.512 0.000 0.968 360 V HN 0.910 nan 8.190 nan 0.000 0.483 361 N N 6.040 124.638 118.700 -0.170 0.000 2.605 361 N HA 0.301 5.035 4.740 -0.009 0.000 0.258 361 N C 0.082 175.526 175.510 -0.111 0.000 1.156 361 N CA 0.740 53.727 53.050 -0.105 0.000 1.008 361 N CB 0.106 38.546 38.487 -0.079 0.000 1.354 361 N HN 1.007 nan 8.380 nan 0.000 0.509 362 H N 0.000 119.012 119.070 -0.096 0.000 2.539 362 H HA 0.000 4.550 4.556 -0.009 0.000 0.296 362 H CA 0.000 55.996 56.048 -0.087 0.000 1.023 362 H CB 0.000 29.713 29.762 -0.082 0.000 1.292 362 H HN 0.000 nan 8.280 nan 0.000 0.496