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 3m0o_1_A DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTRI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETMEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE MGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFMVEVPN DATA SEQUENCE GIYYGFPSFG GCGLMLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YMPGANGELK RGAVCMYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL KESLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 2 T N 1.974 116.530 114.554 0.003 0.000 2.809 2 T HA 0.379 4.732 4.350 0.005 0.000 0.296 2 T C -0.855 173.760 174.700 -0.142 0.000 1.015 2 T CA -0.228 61.800 62.100 -0.120 0.000 0.954 2 T CB 0.756 69.502 68.868 -0.203 0.000 0.950 2 T HN 0.303 nan 8.240 nan 0.000 0.450 3 H N 2.723 121.659 119.070 -0.224 0.000 2.646 3 H HA 0.500 5.059 4.556 0.005 0.000 0.325 3 H C -0.796 174.356 175.328 -0.293 0.000 1.075 3 H CA -0.311 55.657 56.048 -0.133 0.000 1.421 3 H CB 0.182 29.904 29.762 -0.066 0.000 1.461 3 H HN 0.412 nan 8.280 nan 0.000 0.525 4 F N 2.389 122.161 119.950 -0.296 0.000 2.450 4 F HA 0.141 4.671 4.527 0.005 0.000 0.328 4 F C 1.497 177.160 175.800 -0.227 0.000 1.068 4 F CA -0.549 57.341 58.000 -0.183 0.000 1.007 4 F CB 1.105 40.026 39.000 -0.131 0.000 1.251 4 F HN 0.611 nan 8.300 nan 0.000 0.492 5 D N 0.168 120.637 120.400 0.115 0.000 2.103 5 D HA -0.000 4.642 4.640 0.005 0.000 0.199 5 D C -0.024 176.299 176.300 0.038 0.000 0.978 5 D CA 1.549 55.587 54.000 0.064 0.000 0.829 5 D CB 0.194 41.032 40.800 0.064 0.000 0.981 5 D HN 0.021 nan 8.370 nan 0.000 0.464 6 V N 0.928 120.872 119.914 0.050 0.000 2.760 6 V HA 0.370 4.492 4.120 0.005 0.000 0.309 6 V C -0.324 175.738 176.094 -0.054 0.000 1.077 6 V CA -0.737 61.561 62.300 -0.003 0.000 0.910 6 V CB 2.805 34.617 31.823 -0.018 0.000 1.008 6 V HN -0.109 nan 8.190 nan 0.000 0.424 7 I N 3.707 124.235 120.570 -0.070 0.000 2.404 7 I HA 0.524 4.697 4.170 0.005 0.000 0.293 7 I C -0.673 175.390 176.117 -0.090 0.000 0.992 7 I CA -0.822 60.396 61.300 -0.136 0.000 1.149 7 I CB 2.103 40.047 38.000 -0.093 0.000 1.315 7 I HN 0.292 nan 8.210 nan 0.000 0.446 8 V N 7.242 127.083 119.914 -0.123 0.000 2.370 8 V HA 0.322 4.445 4.120 0.005 0.000 0.283 8 V C -0.115 175.942 176.094 -0.061 0.000 1.023 8 V CA -0.681 61.574 62.300 -0.074 0.000 0.857 8 V CB 1.796 33.568 31.823 -0.085 0.000 0.985 8 V HN 0.359 nan 8.190 nan 0.000 0.443 9 V N 4.234 124.151 119.914 0.005 0.000 2.328 9 V HA 0.811 4.934 4.120 0.005 0.000 0.278 9 V C 0.601 176.718 176.094 0.039 0.000 1.021 9 V CA 0.304 62.622 62.300 0.030 0.000 0.838 9 V CB 0.824 32.741 31.823 0.157 0.000 0.999 9 V HN 1.254 nan 8.190 nan 0.000 0.447 10 G N 4.485 113.286 108.800 0.000 0.000 3.055 10 G HA2 0.194 4.157 3.960 0.005 0.000 0.654 10 G HA3 0.194 4.157 3.960 0.005 0.000 0.654 10 G C -0.113 174.806 174.900 0.032 0.000 1.134 10 G CA -0.285 44.836 45.100 0.036 0.000 1.049 10 G HN 1.469 nan 8.290 nan 0.000 0.458 11 A N 1.702 124.537 122.820 0.025 0.000 3.282 11 A HA 0.791 5.114 4.320 0.005 0.000 0.287 11 A C 1.349 178.953 177.584 0.033 0.000 1.366 11 A CA 1.087 53.127 52.037 0.005 0.000 1.069 11 A CB -0.155 18.828 19.000 -0.027 0.000 1.109 11 A HN 1.923 nan 8.150 nan 0.000 0.638 12 G N -0.365 108.474 108.800 0.065 0.000 3.075 12 G HA2 0.353 4.316 3.960 0.005 0.000 0.156 12 G HA3 0.353 4.316 3.960 0.005 0.000 0.156 12 G C 1.206 176.099 174.900 -0.011 0.000 1.403 12 G CA 0.652 45.783 45.100 0.051 0.000 1.033 12 G HN 0.301 nan 8.290 nan 0.000 0.589 13 S N 0.125 115.859 115.700 0.056 0.000 2.359 13 S HA -0.163 4.310 4.470 0.005 0.000 0.223 13 S C 2.463 176.982 174.600 -0.134 0.000 1.039 13 S CA 1.829 60.049 58.200 0.032 0.000 1.042 13 S CB -0.278 62.980 63.200 0.097 0.000 0.915 13 S HN 0.336 nan 8.310 nan 0.000 0.439 14 M N 0.759 120.245 119.600 -0.190 0.000 2.248 14 M HA 0.135 4.618 4.480 0.005 0.000 0.265 14 M C 2.568 178.780 176.300 -0.146 0.000 1.079 14 M CA 1.368 56.524 55.300 -0.241 0.000 1.150 14 M CB -2.089 30.334 32.600 -0.295 0.000 1.366 14 M HN 0.428 nan 8.290 nan 0.000 0.433 15 G N -0.007 108.746 108.800 -0.079 0.000 2.408 15 G HA2 -0.205 3.757 3.960 0.005 0.000 0.217 15 G HA3 -0.205 3.757 3.960 0.005 0.000 0.217 15 G C 1.590 176.442 174.900 -0.080 0.000 1.150 15 G CA 0.740 45.802 45.100 -0.063 0.000 0.776 15 G HN 0.314 nan 8.290 nan 0.000 0.542 16 M N 1.266 120.828 119.600 -0.063 0.000 2.200 16 M HA 0.300 4.782 4.480 0.005 0.000 0.265 16 M C 2.647 178.860 176.300 -0.146 0.000 1.066 16 M CA 1.305 56.578 55.300 -0.045 0.000 1.127 16 M CB -0.279 32.334 32.600 0.022 0.000 1.379 16 M HN 0.218 nan 8.290 nan 0.000 0.420 17 A N -0.313 122.355 122.820 -0.252 0.000 1.902 17 A HA 0.000 4.323 4.320 0.005 0.000 0.217 17 A C 2.339 179.684 177.584 -0.398 0.000 1.181 17 A CA 1.966 53.627 52.037 -0.627 0.000 0.623 17 A CB -1.367 17.352 19.000 -0.468 0.000 0.818 17 A HN 0.578 nan 8.150 nan 0.000 0.443 18 A N -0.475 122.203 122.820 -0.236 0.000 1.902 18 A HA 0.125 4.448 4.320 0.005 0.000 0.217 18 A C 2.424 179.924 177.584 -0.140 0.000 1.181 18 A CA 1.926 53.862 52.037 -0.168 0.000 0.623 18 A CB -1.415 17.512 19.000 -0.123 0.000 0.818 18 A HN 0.743 nan 8.150 nan 0.000 0.443 19 G N -1.435 107.295 108.800 -0.118 0.000 2.440 19 G HA2 -0.309 3.654 3.960 0.005 0.000 0.218 19 G HA3 -0.309 3.654 3.960 0.005 0.000 0.218 19 G C 1.563 176.428 174.900 -0.058 0.000 1.154 19 G CA 1.315 46.367 45.100 -0.081 0.000 0.767 19 G HN 0.671 nan 8.290 nan 0.000 0.552 20 Y N 0.908 121.083 120.300 -0.208 0.000 2.145 20 Y HA -0.174 4.379 4.550 0.005 0.000 0.286 20 Y C 3.046 178.851 175.900 -0.159 0.000 1.145 20 Y CA 2.227 60.220 58.100 -0.178 0.000 1.148 20 Y CB -0.056 38.206 38.460 -0.331 0.000 0.981 20 Y HN 0.137 nan 8.280 nan 0.000 0.507 21 Q N 0.493 120.109 119.800 -0.307 0.000 2.084 21 Q HA -0.169 4.174 4.340 0.005 0.000 0.202 21 Q C 2.424 178.268 176.000 -0.260 0.000 0.978 21 Q CA 1.843 57.439 55.803 -0.345 0.000 0.844 21 Q CB -0.452 28.171 28.738 -0.193 0.000 0.898 21 Q HN 0.591 nan 8.270 nan 0.000 0.426 22 L N -0.082 121.034 121.223 -0.178 0.000 2.027 22 L HA -0.125 4.218 4.340 0.005 0.000 0.206 22 L C 2.492 179.291 176.870 -0.118 0.000 1.074 22 L CA 1.060 55.827 54.840 -0.121 0.000 0.745 22 L CB -0.635 41.373 42.059 -0.085 0.000 0.898 22 L HN 0.107 nan 8.230 nan 0.000 0.433 23 A N 0.016 122.760 122.820 -0.126 0.000 1.933 23 A HA -0.266 4.057 4.320 0.005 0.000 0.218 23 A C 2.332 179.841 177.584 -0.124 0.000 1.175 23 A CA 1.944 53.926 52.037 -0.091 0.000 0.628 23 A CB -0.459 18.510 19.000 -0.052 0.000 0.814 23 A HN 0.295 nan 8.150 nan 0.000 0.444 24 K N -0.391 119.865 120.400 -0.239 0.000 2.152 24 K HA -0.169 4.154 4.320 0.005 0.000 0.206 24 K C 1.741 178.254 176.600 -0.144 0.000 1.048 24 K CA 1.699 57.837 56.287 -0.248 0.000 0.933 24 K CB -0.125 32.106 32.500 -0.449 0.000 0.721 24 K HN 0.639 nan 8.250 nan 0.000 0.447 25 Q N -1.210 118.514 119.800 -0.126 0.000 2.320 25 Q HA 0.126 4.469 4.340 0.005 0.000 0.201 25 Q C 0.445 176.415 176.000 -0.050 0.000 0.910 25 Q CA 0.396 56.151 55.803 -0.080 0.000 0.946 25 Q CB 0.999 29.691 28.738 -0.077 0.000 1.062 25 Q HN 0.540 nan 8.270 nan 0.000 0.503 26 G N 0.791 109.564 108.800 -0.045 0.000 2.143 26 G HA2 -0.251 3.712 3.960 0.005 0.000 0.248 26 G HA3 -0.251 3.712 3.960 0.005 0.000 0.248 26 G C 0.136 175.031 174.900 -0.008 0.000 0.991 26 G CA 0.002 45.090 45.100 -0.021 0.000 0.689 26 G HN 0.245 nan 8.290 nan 0.000 0.522 27 V N 0.914 120.819 119.914 -0.015 0.000 2.488 27 V HA 0.280 4.403 4.120 0.005 0.000 0.277 27 V C 1.091 177.203 176.094 0.031 0.000 1.046 27 V CA -0.162 62.139 62.300 0.003 0.000 0.986 27 V CB 1.605 33.420 31.823 -0.013 0.000 0.989 27 V HN 0.374 nan 8.190 nan 0.000 0.475 28 K N 3.732 124.171 120.400 0.066 0.000 2.315 28 K HA 0.261 4.584 4.320 0.005 0.000 0.291 28 K C -0.367 176.374 176.600 0.234 0.000 1.074 28 K CA 0.049 56.421 56.287 0.141 0.000 0.936 28 K CB 0.164 32.733 32.500 0.115 0.000 1.049 28 K HN 0.810 nan 8.250 nan 0.000 0.471 29 T N 4.687 119.346 114.554 0.174 0.000 2.841 29 T HA 0.337 4.690 4.350 0.005 0.000 0.283 29 T C -1.319 173.212 174.700 -0.281 0.000 1.000 29 T CA -0.726 61.366 62.100 -0.013 0.000 0.977 29 T CB 1.196 70.032 68.868 -0.052 0.000 0.979 29 T HN 0.442 nan 8.240 nan 0.000 0.446 30 L N 4.032 124.852 121.223 -0.671 0.000 2.313 30 L HA 0.710 5.053 4.340 0.005 0.000 0.283 30 L C -1.685 174.892 176.870 -0.487 0.000 1.013 30 L CA -0.628 53.658 54.840 -0.924 0.000 0.816 30 L CB 0.862 41.899 42.059 -1.703 0.000 1.236 30 L HN 0.538 nan 8.230 nan 0.000 0.419 31 L N 5.878 126.890 121.223 -0.351 0.000 2.313 31 L HA 0.668 5.010 4.340 0.005 0.000 0.283 31 L C -0.731 175.992 176.870 -0.245 0.000 1.013 31 L CA -0.483 54.215 54.840 -0.236 0.000 0.816 31 L CB 1.929 43.897 42.059 -0.151 0.000 1.236 31 L HN 0.329 nan 8.230 nan 0.000 0.419 32 V N 1.716 121.501 119.914 -0.216 0.000 2.448 32 V HA 0.501 4.624 4.120 0.005 0.000 0.295 32 V C -0.866 175.129 176.094 -0.165 0.000 1.025 32 V CA -0.524 61.646 62.300 -0.216 0.000 0.859 32 V CB 1.817 33.502 31.823 -0.230 0.000 0.988 32 V HN 0.705 nan 8.190 nan 0.000 0.431 33 D N 2.458 122.748 120.400 -0.183 0.000 2.671 33 D HA 0.690 5.332 4.640 0.005 0.000 0.232 33 D C 0.779 176.888 176.300 -0.319 0.000 1.114 33 D CA -0.084 53.803 54.000 -0.188 0.000 0.858 33 D CB 2.397 43.135 40.800 -0.103 0.000 1.544 33 D HN 0.553 nan 8.370 nan 0.000 0.471 34 A N 2.115 124.652 122.820 -0.472 0.000 2.070 34 A HA 0.068 4.391 4.320 0.005 0.000 0.220 34 A C 0.198 177.092 177.584 -1.149 0.000 1.159 34 A CA 1.224 52.756 52.037 -0.842 0.000 0.656 34 A CB -0.361 17.942 19.000 -1.162 0.000 0.800 34 A HN 0.465 nan 8.150 nan 0.000 0.453 35 F N -2.318 117.396 119.950 -0.393 0.000 3.305 35 F HA 0.510 5.040 4.527 0.005 0.000 0.292 35 F C -0.305 175.150 175.800 -0.576 0.000 1.516 35 F CA -1.107 56.606 58.000 -0.479 0.000 1.010 35 F CB 0.411 38.972 39.000 -0.731 0.000 1.738 35 F HN -0.127 nan 8.300 nan 0.000 0.402 36 D N 0.782 121.111 120.400 -0.119 0.000 2.378 36 D HA 0.378 5.020 4.640 0.005 0.000 0.265 36 D C -2.889 173.509 176.300 0.162 0.000 1.229 36 D CA -2.086 51.853 54.000 -0.103 0.000 0.914 36 D CB 0.876 41.604 40.800 -0.121 0.000 1.140 36 D HN -0.085 nan 8.370 nan 0.000 0.516 37 P HA 0.239 nan 4.420 nan 0.000 0.271 37 P C -2.525 174.803 177.300 0.047 0.000 1.218 37 P CA -1.066 62.157 63.100 0.205 0.000 0.780 37 P CB 0.283 32.039 31.700 0.094 0.000 0.901 38 P HA 0.190 nan 4.420 nan 0.000 0.278 38 P C -0.920 176.486 177.300 0.176 0.000 1.238 38 P CA 0.131 63.239 63.100 0.014 0.000 0.794 38 P CB 0.642 32.308 31.700 -0.056 0.000 0.955 39 H N -1.946 117.333 119.070 0.348 0.000 2.959 39 H HA 0.616 5.175 4.556 0.005 0.000 0.296 39 H C 0.262 175.473 175.328 -0.195 0.000 1.421 39 H CA -0.662 55.406 56.048 0.035 0.000 1.206 39 H CB 0.131 29.884 29.762 -0.016 0.000 1.891 39 H HN 0.276 nan 8.280 nan 0.000 0.573 40 T N -2.953 111.472 114.554 -0.216 0.000 3.174 40 T HA 0.268 4.621 4.350 0.005 0.000 0.269 40 T C -0.125 174.158 174.700 -0.694 0.000 1.017 40 T CA -0.145 61.460 62.100 -0.825 0.000 0.899 40 T CB -1.026 67.514 68.868 -0.547 0.000 1.077 40 T HN 0.651 nan 8.240 nan 0.000 0.552 41 N N 0.107 118.721 118.700 -0.144 0.000 2.220 41 N HA 0.345 5.088 4.740 0.005 0.000 0.195 41 N C 1.214 176.904 175.510 0.300 0.000 1.123 41 N CA -0.153 52.864 53.050 -0.054 0.000 0.874 41 N CB 0.701 38.865 38.487 -0.538 0.000 0.995 41 N HN 0.484 nan 8.380 nan 0.000 0.498 42 G N -0.395 108.548 108.800 0.238 0.000 3.310 42 G HA2 0.207 4.169 3.960 0.005 0.000 0.176 42 G HA3 0.207 4.169 3.960 0.005 0.000 0.176 42 G C 0.147 175.140 174.900 0.156 0.000 1.307 42 G CA -0.269 45.016 45.100 0.309 0.000 0.935 42 G HN 0.054 nan 8.290 nan 0.000 0.628 43 S N -0.010 115.734 115.700 0.073 0.000 2.593 43 S HA 0.167 4.640 4.470 0.005 0.000 0.236 43 S C 0.858 175.492 174.600 0.058 0.000 0.991 43 S CA -0.228 58.035 58.200 0.104 0.000 0.963 43 S CB -0.161 63.156 63.200 0.194 0.000 0.865 43 S HN 0.719 nan 8.310 nan 0.000 0.488 44 H N 0.228 119.348 119.070 0.084 0.000 2.893 44 H HA 0.277 4.836 4.556 0.005 0.000 0.270 44 H C 0.458 175.701 175.328 -0.141 0.000 1.095 44 H CA -0.412 55.595 56.048 -0.069 0.000 1.186 44 H CB 0.033 29.786 29.762 -0.014 0.000 1.562 44 H HN 0.483 nan 8.280 nan 0.000 0.536 45 H N -0.205 118.779 119.070 -0.143 0.000 2.760 45 H HA 0.425 4.984 4.556 0.005 0.000 0.301 45 H C 0.973 176.263 175.328 -0.063 0.000 1.498 45 H CA -0.165 55.829 56.048 -0.090 0.000 1.525 45 H CB 0.581 30.285 29.762 -0.097 0.000 1.771 45 H HN 0.184 nan 8.280 nan 0.000 0.827 46 G N -0.226 108.561 108.800 -0.021 0.000 2.136 46 G HA2 -0.303 3.660 3.960 0.005 0.000 0.242 46 G HA3 -0.303 3.660 3.960 0.005 0.000 0.242 46 G C 0.209 175.114 174.900 0.008 0.000 0.989 46 G CA 0.787 45.893 45.100 0.010 0.000 0.682 46 G HN 0.824 nan 8.290 nan 0.000 0.522 47 D N -1.642 118.730 120.400 -0.046 0.000 3.507 47 D HA -0.194 4.449 4.640 0.005 0.000 0.208 47 D C 0.976 177.139 176.300 -0.229 0.000 1.223 47 D CA 3.287 57.253 54.000 -0.058 0.000 2.248 47 D CB -1.567 39.279 40.800 0.076 0.000 1.247 47 D HN 1.641 nan 8.370 nan 0.000 0.475 48 T N -0.685 113.608 114.554 -0.435 0.000 2.907 48 T HA 0.838 5.191 4.350 0.005 0.000 0.292 48 T C -0.402 173.880 174.700 -0.696 0.000 1.043 48 T CA -0.931 60.719 62.100 -0.749 0.000 1.003 48 T CB 3.115 71.322 68.868 -1.103 0.000 1.084 48 T HN 0.101 nan 8.240 nan 0.000 0.483 49 R N 1.531 121.775 120.500 -0.426 0.000 2.673 49 R HA 0.458 4.801 4.340 0.005 0.000 0.281 49 R C -0.705 175.690 176.300 0.158 0.000 0.991 49 R CA -0.967 55.099 56.100 -0.057 0.000 0.896 49 R CB 1.808 31.980 30.300 -0.214 0.000 1.201 49 R HN 0.644 nan 8.270 nan 0.000 0.457 50 I N 3.668 124.364 120.570 0.209 0.000 2.496 50 I HA 0.242 4.415 4.170 0.005 0.000 0.285 50 I C 0.818 176.941 176.117 0.010 0.000 1.080 50 I CA -0.252 61.072 61.300 0.040 0.000 1.404 50 I CB 0.556 38.472 38.000 -0.141 0.000 1.403 50 I HN 0.521 nan 8.210 nan 0.000 0.539 51 I N 8.071 128.646 120.570 0.009 0.000 2.378 51 I HA 0.431 4.604 4.170 0.005 0.000 0.291 51 I C -0.231 175.852 176.117 -0.055 0.000 0.992 51 I CA -0.551 60.742 61.300 -0.012 0.000 1.154 51 I CB 0.622 38.629 38.000 0.011 0.000 1.315 51 I HN 0.698 nan 8.210 nan 0.000 0.448 52 R N 3.985 124.463 120.500 -0.036 0.000 2.867 52 R HA 0.542 4.885 4.340 0.005 0.000 0.268 52 R C -0.771 175.570 176.300 0.068 0.000 1.014 52 R CA -0.781 55.251 56.100 -0.114 0.000 0.946 52 R CB 1.497 31.774 30.300 -0.039 0.000 1.208 52 R HN 0.696 nan 8.270 nan 0.000 0.477 53 H N -0.167 118.961 119.070 0.097 0.000 2.695 53 H HA 0.268 4.827 4.556 0.004 0.000 0.267 53 H C 0.398 175.818 175.328 0.153 0.000 0.973 53 H CA 0.142 56.254 56.048 0.106 0.000 1.223 53 H CB 0.829 30.624 29.762 0.054 0.000 1.442 53 H HN 0.684 nan 8.280 nan 0.000 0.478 54 A N 1.410 124.348 122.820 0.195 0.000 3.026 54 A HA 0.029 4.352 4.320 0.005 0.000 0.272 54 A C -1.017 176.625 177.584 0.098 0.000 1.782 54 A CA 0.140 52.249 52.037 0.119 0.000 1.451 54 A CB -1.571 17.445 19.000 0.026 0.000 1.081 54 A HN 0.428 nan 8.150 nan 0.000 0.611 55 Y N 0.908 121.233 120.300 0.042 0.000 2.595 55 Y HA 0.369 4.922 4.550 0.004 0.000 0.347 55 Y C 1.485 177.403 175.900 0.030 0.000 1.025 55 Y CA 0.154 58.282 58.100 0.047 0.000 1.295 55 Y CB 0.960 39.521 38.460 0.169 0.000 1.147 55 Y HN 0.518 nan 8.280 nan 0.000 0.515 56 G N 2.645 111.367 108.800 -0.130 0.000 2.848 56 G HA2 -0.118 3.845 3.960 0.005 0.000 0.208 56 G HA3 -0.118 3.845 3.960 0.005 0.000 0.208 56 G C 1.124 176.020 174.900 -0.007 0.000 1.152 56 G CA 0.132 45.198 45.100 -0.056 0.000 0.789 56 G HN 0.517 nan 8.290 nan 0.000 0.531 57 E N 0.097 120.273 120.200 -0.040 0.000 2.347 57 E HA 0.288 4.641 4.350 0.005 0.000 0.196 57 E C 1.193 178.003 176.600 0.349 0.000 1.008 57 E CA 0.811 57.242 56.400 0.050 0.000 0.852 57 E CB 0.254 29.799 29.700 -0.259 0.000 0.783 57 E HN 0.391 nan 8.360 nan 0.000 0.505 58 G N -0.961 108.074 108.800 0.393 0.000 2.351 58 G HA2 0.022 3.984 3.960 0.005 0.000 0.296 58 G HA3 0.022 3.984 3.960 0.005 0.000 0.296 58 G C -0.118 174.965 174.900 0.305 0.000 1.685 58 G CA -0.668 44.623 45.100 0.318 0.000 0.936 58 G HN -0.056 nan 8.290 nan 0.000 0.714 59 R N 0.383 120.991 120.500 0.180 0.000 2.119 59 R HA -0.185 4.158 4.340 0.005 0.000 0.246 59 R C 2.044 178.408 176.300 0.107 0.000 1.146 59 R CA 2.144 58.368 56.100 0.207 0.000 0.962 59 R CB -0.037 30.366 30.300 0.173 0.000 0.863 59 R HN 0.634 nan 8.270 nan 0.000 0.442 60 E N -0.394 119.786 120.200 -0.033 0.000 2.267 60 E HA -0.177 4.176 4.350 0.005 0.000 0.197 60 E C 1.463 177.998 176.600 -0.109 0.000 0.998 60 E CA 1.103 57.410 56.400 -0.155 0.000 0.830 60 E CB -0.193 29.256 29.700 -0.418 0.000 0.751 60 E HN 0.449 nan 8.360 nan 0.000 0.491 61 Y N -0.692 119.598 120.300 -0.016 0.000 2.373 61 Y HA -0.128 4.425 4.550 0.004 0.000 0.293 61 Y C 2.115 178.064 175.900 0.080 0.000 1.129 61 Y CA 0.537 58.640 58.100 0.005 0.000 1.226 61 Y CB -0.188 38.317 38.460 0.075 0.000 1.000 61 Y HN -0.078 nan 8.280 nan 0.000 0.549 62 V N 1.468 121.469 119.914 0.145 0.000 2.261 62 V HA -0.216 3.907 4.120 0.005 0.000 0.246 62 V C -0.343 175.760 176.094 0.014 0.000 1.047 62 V CA 2.057 64.346 62.300 -0.019 0.000 1.015 62 V CB -1.766 29.728 31.823 -0.550 0.000 0.642 62 V HN 0.270 nan 8.190 nan 0.000 0.446 63 P HA -0.134 nan 4.420 nan 0.000 0.218 63 P C 1.937 179.307 177.300 0.116 0.000 1.149 63 P CA 1.171 64.301 63.100 0.051 0.000 0.817 63 P CB 0.010 31.741 31.700 0.053 0.000 0.785 64 L N 0.225 121.557 121.223 0.182 0.000 2.093 64 L HA -0.035 4.308 4.340 0.005 0.000 0.208 64 L C 2.505 179.565 176.870 0.316 0.000 1.085 64 L CA 1.839 56.834 54.840 0.258 0.000 0.755 64 L CB -1.490 40.699 42.059 0.217 0.000 0.904 64 L HN -0.103 nan 8.230 nan 0.000 0.435 65 A N -0.725 122.307 122.820 0.353 0.000 1.898 65 A HA -0.143 4.180 4.320 0.005 0.000 0.216 65 A C 2.230 179.793 177.584 -0.035 0.000 1.181 65 A CA 1.858 53.975 52.037 0.134 0.000 0.620 65 A CB -0.786 18.290 19.000 0.128 0.000 0.819 65 A HN 0.473 nan 8.150 nan 0.000 0.442 66 L N -1.248 119.928 121.223 -0.078 0.000 2.093 66 L HA -0.126 4.217 4.340 0.005 0.000 0.208 66 L C 2.722 179.534 176.870 -0.098 0.000 1.085 66 L CA 1.472 56.198 54.840 -0.191 0.000 0.755 66 L CB -0.413 41.561 42.059 -0.141 0.000 0.904 66 L HN 0.359 nan 8.230 nan 0.000 0.435 67 R N 0.406 120.896 120.500 -0.017 0.000 2.081 67 R HA -0.101 4.242 4.340 0.005 0.000 0.235 67 R C 2.313 178.564 176.300 -0.082 0.000 1.131 67 R CA 1.938 58.036 56.100 -0.003 0.000 0.960 67 R CB -0.682 29.683 30.300 0.108 0.000 0.856 67 R HN 0.146 nan 8.270 nan 0.000 0.436 68 S N 0.472 116.109 115.700 -0.105 0.000 2.368 68 S HA -0.197 4.275 4.470 0.005 0.000 0.225 68 S C 1.727 176.116 174.600 -0.351 0.000 1.030 68 S CA 1.400 59.421 58.200 -0.299 0.000 0.999 68 S CB -0.397 62.694 63.200 -0.181 0.000 0.844 68 S HN 0.389 nan 8.310 nan 0.000 0.459 69 Q N 1.640 121.361 119.800 -0.131 0.000 2.061 69 Q HA -0.193 4.150 4.340 0.005 0.000 0.204 69 Q C 1.973 177.893 176.000 -0.134 0.000 0.984 69 Q CA 2.047 57.777 55.803 -0.122 0.000 0.846 69 Q CB -0.423 28.209 28.738 -0.175 0.000 0.902 69 Q HN 0.498 nan 8.270 nan 0.000 0.421 70 E N -0.309 119.864 120.200 -0.044 0.000 2.077 70 E HA -0.133 4.219 4.350 0.005 0.000 0.193 70 E C 1.796 178.410 176.600 0.023 0.000 0.989 70 E CA 1.306 57.749 56.400 0.072 0.000 0.800 70 E CB -0.421 29.303 29.700 0.041 0.000 0.746 70 E HN 0.527 nan 8.360 nan 0.000 0.452 71 L N -0.880 120.268 121.223 -0.124 0.000 2.131 71 L HA -0.105 4.238 4.340 0.005 0.000 0.210 71 L C 2.234 179.004 176.870 -0.168 0.000 1.092 71 L CA 1.233 55.967 54.840 -0.177 0.000 0.759 71 L CB -0.469 41.393 42.059 -0.329 0.000 0.903 71 L HN 0.286 nan 8.230 nan 0.000 0.435 72 W N -1.498 119.721 121.300 -0.135 0.000 2.388 72 W HA -0.195 4.467 4.660 0.004 0.000 0.294 72 W C 2.421 178.840 176.519 -0.167 0.000 1.212 72 W CA -0.000 57.212 57.345 -0.221 0.000 1.271 72 W CB -0.332 28.898 29.460 -0.383 0.000 1.126 72 W HN 0.034 nan 8.180 nan 0.000 0.535 73 Y N 0.836 121.196 120.300 0.101 0.000 2.224 73 Y HA -0.201 4.352 4.550 0.005 0.000 0.289 73 Y C 2.217 178.162 175.900 0.075 0.000 1.146 73 Y CA 1.322 59.465 58.100 0.073 0.000 1.182 73 Y CB -0.990 37.488 38.460 0.030 0.000 0.983 73 Y HN 0.088 nan 8.280 nan 0.000 0.524 74 E N -0.578 119.747 120.200 0.207 0.000 2.077 74 E HA -0.211 4.142 4.350 0.005 0.000 0.193 74 E C 2.086 178.759 176.600 0.122 0.000 0.989 74 E CA 1.160 57.647 56.400 0.145 0.000 0.800 74 E CB -0.404 29.368 29.700 0.120 0.000 0.746 74 E HN 0.263 nan 8.360 nan 0.000 0.452 75 L N 1.676 122.952 121.223 0.088 0.000 2.046 75 L HA -0.201 4.142 4.340 0.005 0.000 0.208 75 L C 2.231 179.132 176.870 0.052 0.000 1.077 75 L CA 1.879 56.723 54.840 0.005 0.000 0.747 75 L CB -0.404 41.598 42.059 -0.095 0.000 0.896 75 L HN -0.003 nan 8.230 nan 0.000 0.432 76 E N -0.106 120.168 120.200 0.123 0.000 2.130 76 E HA -0.276 4.077 4.350 0.005 0.000 0.196 76 E C 2.091 178.760 176.600 0.115 0.000 0.998 76 E CA 1.805 58.288 56.400 0.139 0.000 0.806 76 E CB -0.084 29.756 29.700 0.233 0.000 0.738 76 E HN 0.489 nan 8.360 nan 0.000 0.459 77 K N -0.345 120.129 120.400 0.122 0.000 2.366 77 K HA -0.022 4.301 4.320 0.005 0.000 0.198 77 K C 1.675 178.328 176.600 0.088 0.000 1.044 77 K CA 1.023 57.371 56.287 0.102 0.000 0.973 77 K CB 0.145 32.707 32.500 0.102 0.000 0.767 77 K HN 0.212 nan 8.250 nan 0.000 0.475 78 E N -0.183 120.068 120.200 0.086 0.000 2.400 78 E HA -0.009 4.344 4.350 0.005 0.000 0.195 78 E C 0.450 177.102 176.600 0.086 0.000 1.012 78 E CA 0.373 56.829 56.400 0.093 0.000 0.875 78 E CB 0.700 30.469 29.700 0.115 0.000 0.859 78 E HN -0.017 nan 8.360 nan 0.000 0.498 79 T N -0.777 113.814 114.554 0.062 0.000 2.916 79 T HA 0.112 4.465 4.350 0.005 0.000 0.292 79 T C 0.518 175.230 174.700 0.020 0.000 1.064 79 T CA -0.802 61.328 62.100 0.051 0.000 1.011 79 T CB 1.192 70.065 68.868 0.009 0.000 1.152 79 T HN 0.183 nan 8.240 nan 0.000 0.510 80 H N 1.021 120.015 119.070 -0.126 0.000 2.551 80 H HA 0.174 4.733 4.556 0.005 0.000 0.266 80 H C 0.193 175.399 175.328 -0.203 0.000 0.964 80 H CA 0.072 56.016 56.048 -0.173 0.000 1.180 80 H CB -0.309 29.320 29.762 -0.220 0.000 1.408 80 H HN 0.451 nan 8.280 nan 0.000 0.563 81 H N 1.701 120.447 119.070 -0.540 0.000 2.629 81 H HA 0.191 4.750 4.556 0.005 0.000 0.357 81 H C 0.040 175.241 175.328 -0.212 0.000 1.121 81 H CA -0.311 55.499 56.048 -0.397 0.000 1.406 81 H CB 1.648 31.182 29.762 -0.381 0.000 1.456 81 H HN 0.097 nan 8.280 nan 0.000 0.579 82 K N 2.218 122.564 120.400 -0.089 0.000 2.322 82 K HA 0.066 4.389 4.320 0.005 0.000 0.283 82 K C 0.475 177.066 176.600 -0.016 0.000 1.042 82 K CA -0.083 56.130 56.287 -0.123 0.000 0.958 82 K CB 0.208 32.487 32.500 -0.367 0.000 0.984 82 K HN 0.391 nan 8.250 nan 0.000 0.473 83 I N 3.367 123.998 120.570 0.102 0.000 3.194 83 I HA 0.214 4.387 4.170 0.005 0.000 0.271 83 I C 0.109 176.366 176.117 0.234 0.000 1.150 83 I CA 0.410 61.788 61.300 0.131 0.000 1.440 83 I CB -0.420 37.635 38.000 0.091 0.000 1.276 83 I HN 0.572 nan 8.210 nan 0.000 0.457 84 F N 0.811 120.811 119.950 0.083 0.000 2.581 84 F HA 0.521 5.050 4.527 0.004 0.000 0.311 84 F C -0.895 174.971 175.800 0.110 0.000 1.113 84 F CA -0.265 57.724 58.000 -0.019 0.000 0.935 84 F CB 1.855 40.772 39.000 -0.139 0.000 1.232 84 F HN -0.304 nan 8.300 nan 0.000 0.445 85 T N 5.165 119.275 114.554 -0.740 0.000 2.824 85 T HA 0.254 4.607 4.350 0.005 0.000 0.282 85 T C -0.713 173.398 174.700 -0.981 0.000 0.993 85 T CA -0.810 60.952 62.100 -0.564 0.000 0.967 85 T CB 1.607 70.438 68.868 -0.062 0.000 0.960 85 T HN 0.556 nan 8.240 nan 0.000 0.441 86 K N 2.803 122.861 120.400 -0.570 0.000 2.187 86 K HA 0.132 4.455 4.320 0.005 0.000 0.242 86 K C 1.466 178.057 176.600 -0.014 0.000 1.179 86 K CA -0.197 55.927 56.287 -0.273 0.000 1.097 86 K CB -0.257 32.333 32.500 0.150 0.000 1.634 86 K HN 0.774 nan 8.250 nan 0.000 0.335 87 T N -0.824 113.720 114.554 -0.016 0.000 3.023 87 T HA 0.102 4.455 4.350 0.005 0.000 0.266 87 T C 0.961 175.768 174.700 0.179 0.000 1.093 87 T CA 0.263 62.438 62.100 0.125 0.000 1.129 87 T CB -0.245 68.712 68.868 0.147 0.000 0.899 87 T HN 0.569 nan 8.240 nan 0.000 0.491 88 G N 0.078 108.928 108.800 0.084 0.000 2.755 88 G HA2 0.034 3.997 3.960 0.005 0.000 0.686 88 G HA3 0.034 3.997 3.960 0.005 0.000 0.686 88 G C -0.874 173.992 174.900 -0.057 0.000 1.427 88 G CA -0.579 44.482 45.100 -0.066 0.000 0.873 88 G HN 0.875 nan 8.290 nan 0.000 0.580 89 V N 1.748 121.506 119.914 -0.260 0.000 2.577 89 V HA 0.645 4.768 4.120 0.005 0.000 0.303 89 V C 0.031 176.095 176.094 -0.049 0.000 1.042 89 V CA -0.720 61.505 62.300 -0.126 0.000 0.872 89 V CB 1.543 33.274 31.823 -0.154 0.000 0.998 89 V HN 1.122 nan 8.190 nan 0.000 0.423 90 L N 6.495 127.750 121.223 0.053 0.000 2.295 90 L HA 0.766 5.109 4.340 0.005 0.000 0.285 90 L C -0.570 176.309 176.870 0.014 0.000 1.035 90 L CA 0.092 54.981 54.840 0.082 0.000 0.806 90 L CB 1.713 43.645 42.059 -0.211 0.000 1.214 90 L HN 0.445 nan 8.230 nan 0.000 0.426 91 V N 6.436 126.379 119.914 0.049 0.000 2.487 91 V HA 0.599 4.722 4.120 0.005 0.000 0.298 91 V C -0.494 175.673 176.094 0.121 0.000 1.028 91 V CA -0.404 61.906 62.300 0.017 0.000 0.860 91 V CB 1.177 32.965 31.823 -0.058 0.000 0.991 91 V HN 0.706 nan 8.190 nan 0.000 0.427 92 F N 2.239 122.264 119.950 0.125 0.000 2.664 92 F HA 1.067 5.596 4.527 0.004 0.000 0.317 92 F C 0.020 175.861 175.800 0.069 0.000 1.108 92 F CA -1.154 56.911 58.000 0.108 0.000 0.957 92 F CB 1.742 40.836 39.000 0.156 0.000 1.365 92 F HN 0.777 nan 8.300 nan 0.000 0.475 93 G N -0.258 108.740 108.800 0.330 0.000 2.441 93 G HA2 0.560 4.523 3.960 0.005 0.000 0.294 93 G HA3 0.560 4.523 3.960 0.005 0.000 0.294 93 G C -3.660 170.877 174.900 -0.605 0.000 1.393 93 G CA -1.378 43.660 45.100 -0.102 0.000 0.796 93 G HN 0.487 nan 8.290 nan 0.000 0.494 94 P HA 0.246 nan 4.420 nan 0.000 0.276 94 P C -0.258 176.929 177.300 -0.187 0.000 1.235 94 P CA -0.181 62.566 63.100 -0.589 0.000 0.772 94 P CB 0.680 32.186 31.700 -0.323 0.000 0.871 95 K N 2.305 122.664 120.400 -0.068 0.000 2.504 95 K HA 0.100 4.423 4.320 0.005 0.000 0.278 95 K C 1.356 177.953 176.600 -0.006 0.000 1.025 95 K CA 1.339 57.622 56.287 -0.007 0.000 1.093 95 K CB -0.632 31.886 32.500 0.030 0.000 0.873 95 K HN 0.863 nan 8.250 nan 0.000 0.483 96 G N 3.167 111.966 108.800 -0.003 0.000 2.168 96 G HA2 -0.300 3.662 3.960 0.005 0.000 0.263 96 G HA3 -0.300 3.662 3.960 0.005 0.000 0.263 96 G C 0.345 175.246 174.900 0.002 0.000 0.977 96 G CA 0.672 45.774 45.100 0.003 0.000 0.659 96 G HN 0.791 nan 8.290 nan 0.000 0.533 97 E N -0.834 119.360 120.200 -0.009 0.000 2.641 97 E HA 0.262 4.615 4.350 0.005 0.000 0.224 97 E C 0.290 176.893 176.600 0.005 0.000 0.951 97 E CA 0.471 56.870 56.400 -0.002 0.000 1.102 97 E CB 1.034 30.730 29.700 -0.006 0.000 1.091 97 E HN 0.304 nan 8.360 nan 0.000 0.507 98 S N 0.270 115.973 115.700 0.005 0.000 2.707 98 S HA 0.495 4.968 4.470 0.005 0.000 0.312 98 S C 0.638 175.264 174.600 0.044 0.000 1.116 98 S CA -0.233 57.989 58.200 0.037 0.000 1.078 98 S CB 1.292 64.520 63.200 0.047 0.000 0.997 98 S HN 0.193 nan 8.310 nan 0.000 0.477 99 A N 4.802 127.656 122.820 0.057 0.000 1.933 99 A HA 0.051 4.374 4.320 0.005 0.000 0.218 99 A C 1.617 179.234 177.584 0.056 0.000 1.175 99 A CA 1.255 53.319 52.037 0.045 0.000 0.628 99 A CB -0.808 18.219 19.000 0.044 0.000 0.814 99 A HN 0.934 nan 8.150 nan 0.000 0.444 100 F N 0.869 120.782 119.950 -0.061 0.000 2.102 100 F HA -0.165 4.366 4.527 0.006 0.000 0.298 100 F C 2.229 177.982 175.800 -0.079 0.000 1.105 100 F CA 2.008 59.953 58.000 -0.092 0.000 1.239 100 F CB -0.465 38.473 39.000 -0.103 0.000 0.991 100 F HN 0.029 nan 8.300 nan 0.000 0.474 101 V N 0.640 120.477 119.914 -0.128 0.000 2.295 101 V HA -0.303 3.820 4.120 0.005 0.000 0.246 101 V C 2.776 178.770 176.094 -0.167 0.000 1.049 101 V CA 1.881 64.065 62.300 -0.194 0.000 1.024 101 V CB -1.686 30.118 31.823 -0.031 0.000 0.648 101 V HN 0.490 nan 8.190 nan 0.000 0.447 102 A N -0.378 122.389 122.820 -0.088 0.000 1.902 102 A HA -0.245 4.078 4.320 0.005 0.000 0.217 102 A C 2.169 179.706 177.584 -0.078 0.000 1.181 102 A CA 1.925 53.927 52.037 -0.059 0.000 0.623 102 A CB -0.464 18.522 19.000 -0.024 0.000 0.818 102 A HN 0.636 nan 8.150 nan 0.000 0.443 103 E N -0.910 119.225 120.200 -0.109 0.000 2.106 103 E HA -0.099 4.253 4.350 0.005 0.000 0.192 103 E C 2.041 178.555 176.600 -0.144 0.000 0.984 103 E CA 1.437 57.776 56.400 -0.102 0.000 0.806 103 E CB -0.240 29.404 29.700 -0.092 0.000 0.750 103 E HN 0.600 nan 8.360 nan 0.000 0.458 104 T N 1.121 115.508 114.554 -0.279 0.000 2.708 104 T HA -0.163 4.190 4.350 0.005 0.000 0.266 104 T C 1.918 176.544 174.700 -0.123 0.000 1.037 104 T CA 1.193 63.125 62.100 -0.281 0.000 1.146 104 T CB -0.142 68.438 68.868 -0.480 0.000 0.865 104 T HN 0.122 nan 8.240 nan 0.000 0.435 105 M N 0.713 120.252 119.600 -0.102 0.000 2.108 105 M HA -0.101 4.382 4.480 0.005 0.000 0.261 105 M C 2.526 178.823 176.300 -0.005 0.000 1.066 105 M CA 1.377 56.656 55.300 -0.034 0.000 1.107 105 M CB -0.315 32.270 32.600 -0.024 0.000 1.356 105 M HN 0.074 nan 8.290 nan 0.000 0.406 106 E N 0.397 120.591 120.200 -0.010 0.000 2.077 106 E HA -0.141 4.211 4.350 0.005 0.000 0.193 106 E C 2.117 178.747 176.600 0.050 0.000 0.989 106 E CA 1.569 57.977 56.400 0.013 0.000 0.800 106 E CB -0.265 29.440 29.700 0.007 0.000 0.746 106 E HN 0.494 nan 8.360 nan 0.000 0.452 107 A N 1.237 124.099 122.820 0.070 0.000 1.902 107 A HA -0.109 4.214 4.320 0.005 0.000 0.217 107 A C 2.403 180.120 177.584 0.222 0.000 1.181 107 A CA 2.094 54.241 52.037 0.184 0.000 0.623 107 A CB -0.547 18.541 19.000 0.147 0.000 0.818 107 A HN 0.274 nan 8.150 nan 0.000 0.443 108 A N -0.316 122.574 122.820 0.117 0.000 1.902 108 A HA -0.156 4.167 4.320 0.005 0.000 0.217 108 A C 2.124 179.770 177.584 0.104 0.000 1.181 108 A CA 1.856 53.960 52.037 0.113 0.000 0.623 108 A CB -0.405 18.634 19.000 0.065 0.000 0.818 108 A HN 0.539 nan 8.150 nan 0.000 0.443 109 K N -0.466 119.974 120.400 0.068 0.000 2.026 109 K HA -0.114 4.209 4.320 0.005 0.000 0.208 109 K C 1.945 178.554 176.600 0.013 0.000 1.048 109 K CA 1.365 57.675 56.287 0.039 0.000 0.929 109 K CB -0.126 32.386 32.500 0.021 0.000 0.713 109 K HN 0.384 nan 8.250 nan 0.000 0.439 110 E N 0.148 120.342 120.200 -0.011 0.000 2.204 110 E HA -0.156 4.197 4.350 0.005 0.000 0.195 110 E C 1.023 177.438 176.600 -0.309 0.000 0.990 110 E CA 1.375 57.673 56.400 -0.169 0.000 0.821 110 E CB -0.043 29.510 29.700 -0.245 0.000 0.750 110 E HN 0.512 nan 8.360 nan 0.000 0.477 111 H N -1.044 118.054 119.070 0.047 0.000 2.592 111 H HA 0.242 4.800 4.556 0.004 0.000 0.279 111 H C -0.061 175.297 175.328 0.050 0.000 1.089 111 H CA 0.092 56.171 56.048 0.052 0.000 1.150 111 H CB 0.652 30.457 29.762 0.072 0.000 1.575 111 H HN -0.129 nan 8.280 nan 0.000 0.547 112 S N 1.121 116.888 115.700 0.112 0.000 3.550 112 S HA -0.174 4.299 4.470 0.005 0.000 0.372 112 S C 0.119 174.782 174.600 0.105 0.000 0.966 112 S CA 0.100 58.352 58.200 0.087 0.000 1.229 112 S CB -1.619 61.619 63.200 0.063 0.000 0.917 112 S HN 0.372 nan 8.310 nan 0.000 0.496 113 L N 0.794 122.091 121.223 0.123 0.000 2.418 113 L HA 0.316 4.658 4.340 0.005 0.000 0.265 113 L C 1.011 177.939 176.870 0.096 0.000 1.143 113 L CA -0.375 54.538 54.840 0.122 0.000 0.809 113 L CB 0.657 42.801 42.059 0.141 0.000 1.124 113 L HN 0.115 nan 8.230 nan 0.000 0.456 114 T N 2.828 117.439 114.554 0.094 0.000 2.737 114 T HA 0.420 4.772 4.350 0.005 0.000 0.296 114 T C -0.151 174.587 174.700 0.063 0.000 0.922 114 T CA -0.343 61.806 62.100 0.080 0.000 1.079 114 T CB 0.432 69.351 68.868 0.086 0.000 0.892 114 T HN 0.439 nan 8.240 nan 0.000 0.514 115 V N 0.608 120.566 119.914 0.073 0.000 3.147 115 V HA 0.721 4.844 4.120 0.005 0.000 0.306 115 V C -1.512 174.662 176.094 0.132 0.000 1.209 115 V CA -1.251 61.096 62.300 0.079 0.000 1.023 115 V CB 2.715 34.575 31.823 0.062 0.000 1.059 115 V HN 0.531 nan 8.190 nan 0.000 0.435 116 D N 2.487 123.013 120.400 0.211 0.000 2.256 116 D HA 0.671 5.314 4.640 0.005 0.000 0.246 116 D C -0.691 175.735 176.300 0.209 0.000 1.042 116 D CA -0.035 54.098 54.000 0.222 0.000 0.841 116 D CB 2.410 43.395 40.800 0.308 0.000 1.223 116 D HN 0.621 nan 8.370 nan 0.000 0.470 117 L N 2.623 123.932 121.223 0.144 0.000 2.296 117 L HA 0.580 4.923 4.340 0.005 0.000 0.286 117 L C -0.031 176.908 176.870 0.113 0.000 1.023 117 L CA -0.728 54.188 54.840 0.127 0.000 0.812 117 L CB 0.876 42.987 42.059 0.087 0.000 1.223 117 L HN 0.196 nan 8.230 nan 0.000 0.421 118 L N 1.168 122.471 121.223 0.132 0.000 2.409 118 L HA 0.855 5.198 4.340 0.005 0.000 0.255 118 L C -1.204 175.728 176.870 0.104 0.000 1.027 118 L CA -0.806 54.093 54.840 0.099 0.000 0.834 118 L CB 2.387 44.494 42.059 0.081 0.000 1.426 118 L HN 0.683 nan 8.230 nan 0.000 0.411 119 E N -0.141 120.101 120.200 0.071 0.000 2.383 119 E HA 0.658 5.011 4.350 0.005 0.000 0.275 119 E C 0.222 176.848 176.600 0.044 0.000 0.918 119 E CA -0.479 55.964 56.400 0.072 0.000 0.764 119 E CB 1.964 31.702 29.700 0.065 0.000 1.252 119 E HN 1.095 nan 8.360 nan 0.000 0.449 120 G N 2.701 111.529 108.800 0.047 0.000 2.685 120 G HA2 -0.465 3.498 3.960 0.005 0.000 0.329 120 G HA3 -0.465 3.498 3.960 0.005 0.000 0.329 120 G C 0.640 175.523 174.900 -0.028 0.000 1.271 120 G CA 0.981 46.084 45.100 0.006 0.000 1.003 120 G HN 0.746 nan 8.290 nan 0.000 0.549 121 D N 0.940 121.319 120.400 -0.035 0.000 2.310 121 D HA 0.051 4.694 4.640 0.005 0.000 0.212 121 D C 2.464 178.734 176.300 -0.050 0.000 0.965 121 D CA 1.463 55.433 54.000 -0.050 0.000 0.879 121 D CB -0.203 40.567 40.800 -0.049 0.000 0.921 121 D HN 0.660 nan 8.370 nan 0.000 0.510 122 E N -0.470 119.706 120.200 -0.040 0.000 2.110 122 E HA -0.152 4.201 4.350 0.005 0.000 0.193 122 E C 2.108 178.665 176.600 -0.071 0.000 0.988 122 E CA 0.643 57.007 56.400 -0.061 0.000 0.804 122 E CB 0.061 29.737 29.700 -0.040 0.000 0.745 122 E HN 0.420 nan 8.360 nan 0.000 0.458 123 I N 1.262 121.834 120.570 0.003 0.000 2.202 123 I HA -0.272 3.901 4.170 0.005 0.000 0.242 123 I C 1.846 178.019 176.117 0.093 0.000 1.091 123 I CA 1.262 62.632 61.300 0.116 0.000 1.368 123 I CB -0.338 37.730 38.000 0.113 0.000 1.058 123 I HN 0.096 nan 8.210 nan 0.000 0.410 124 N N 0.609 119.311 118.700 0.002 0.000 2.223 124 N HA -0.170 4.573 4.740 0.005 0.000 0.185 124 N C 1.760 177.250 175.510 -0.032 0.000 1.016 124 N CA 0.877 53.922 53.050 -0.008 0.000 0.863 124 N CB -0.023 38.431 38.487 -0.055 0.000 0.983 124 N HN 0.321 nan 8.380 nan 0.000 0.429 125 K N 0.822 121.175 120.400 -0.079 0.000 2.062 125 K HA -0.052 4.271 4.320 0.005 0.000 0.205 125 K C 2.151 178.631 176.600 -0.199 0.000 1.051 125 K CA 0.677 56.893 56.287 -0.117 0.000 0.941 125 K CB 0.027 32.457 32.500 -0.117 0.000 0.719 125 K HN 0.083 nan 8.250 nan 0.000 0.440 126 R N -0.292 120.012 120.500 -0.327 0.000 2.073 126 R HA -0.076 4.267 4.340 0.005 0.000 0.229 126 R C -0.030 175.849 176.300 -0.701 0.000 1.120 126 R CA 0.925 56.621 56.100 -0.673 0.000 0.967 126 R CB 0.292 29.875 30.300 -1.196 0.000 0.862 126 R HN 0.149 nan 8.270 nan 0.000 0.436 127 W N 1.969 123.195 121.300 -0.123 0.000 2.416 127 W HA 0.359 5.023 4.660 0.008 0.000 0.294 127 W C -2.537 173.962 176.519 -0.033 0.000 0.966 127 W CA -2.853 54.434 57.345 -0.096 0.000 1.686 127 W CB 0.767 30.114 29.460 -0.188 0.000 1.612 127 W HN -0.044 nan 8.180 nan 0.000 0.420 128 P HA 0.018 nan 4.420 nan 0.000 0.263 128 P C 1.050 178.329 177.300 -0.034 0.000 1.175 128 P CA 2.057 65.164 63.100 0.011 0.000 0.761 128 P CB 0.638 32.314 31.700 -0.041 0.000 0.794 129 G N 2.268 111.031 108.800 -0.062 0.000 2.213 129 G HA2 -0.193 3.770 3.960 0.005 0.000 0.226 129 G HA3 -0.193 3.770 3.960 0.005 0.000 0.226 129 G C 0.070 175.072 174.900 0.168 0.000 0.992 129 G CA -0.426 44.593 45.100 -0.135 0.000 0.632 129 G HN 0.483 nan 8.290 nan 0.000 0.511 130 I N 2.413 123.102 120.570 0.198 0.000 2.353 130 I HA 0.511 4.683 4.170 0.005 0.000 0.293 130 I C 0.354 176.479 176.117 0.014 0.000 0.992 130 I CA 0.052 61.449 61.300 0.161 0.000 1.268 130 I CB 1.844 39.949 38.000 0.176 0.000 1.387 130 I HN 0.223 nan 8.210 nan 0.000 0.478 131 T N 3.531 118.048 114.554 -0.062 0.000 3.068 131 T HA 0.524 4.877 4.350 0.005 0.000 0.364 131 T C -0.452 174.098 174.700 -0.250 0.000 1.161 131 T CA -0.705 61.303 62.100 -0.153 0.000 1.155 131 T CB 0.390 69.158 68.868 -0.165 0.000 1.060 131 T HN 0.343 nan 8.240 nan 0.000 0.513 132 V N 0.495 120.220 119.914 -0.315 0.000 2.713 132 V HA 0.837 4.960 4.120 0.005 0.000 0.307 132 V C -2.715 173.095 176.094 -0.473 0.000 1.052 132 V CA -2.869 59.123 62.300 -0.514 0.000 0.967 132 V CB 0.825 32.214 31.823 -0.724 0.000 1.019 132 V HN 0.459 nan 8.190 nan 0.000 0.459 133 P HA 0.249 nan 4.420 nan 0.000 0.272 133 P C 0.567 177.763 177.300 -0.173 0.000 1.230 133 P CA -0.196 62.694 63.100 -0.351 0.000 0.788 133 P CB 0.501 32.017 31.700 -0.307 0.000 0.949 134 E N 0.661 120.817 120.200 -0.074 0.000 2.265 134 E HA -0.202 4.151 4.350 0.005 0.000 0.196 134 E C 0.913 177.546 176.600 0.054 0.000 0.996 134 E CA 1.250 57.640 56.400 -0.017 0.000 0.832 134 E CB -0.433 29.256 29.700 -0.018 0.000 0.756 134 E HN 0.596 nan 8.360 nan 0.000 0.491 135 N N -0.778 117.992 118.700 0.117 0.000 2.314 135 N HA -0.063 4.679 4.740 0.005 0.000 0.200 135 N C -0.363 175.315 175.510 0.280 0.000 1.135 135 N CA -0.097 53.053 53.050 0.166 0.000 0.835 135 N CB 0.145 38.721 38.487 0.150 0.000 0.989 135 N HN -0.079 nan 8.380 nan 0.000 0.478 136 Y N 1.531 121.833 120.300 0.004 0.000 2.320 136 Y HA 0.316 4.868 4.550 0.004 0.000 0.324 136 Y C 0.331 176.247 175.900 0.026 0.000 1.190 136 Y CA -1.558 56.551 58.100 0.015 0.000 1.215 136 Y CB 0.715 39.139 38.460 -0.060 0.000 1.221 136 Y HN 0.233 nan 8.280 nan 0.000 0.486 137 N N 0.888 119.682 118.700 0.157 0.000 2.545 137 N HA 0.856 5.598 4.740 0.005 0.000 0.289 137 N C -1.702 173.924 175.510 0.193 0.000 1.279 137 N CA -0.943 52.191 53.050 0.140 0.000 0.824 137 N CB 1.868 40.408 38.487 0.089 0.000 1.395 137 N HN 0.609 nan 8.380 nan 0.000 0.526 138 A N -0.616 122.318 122.820 0.189 0.000 2.606 138 A HA 0.714 5.036 4.320 0.005 0.000 0.293 138 A C -1.650 176.052 177.584 0.196 0.000 1.082 138 A CA -0.781 51.403 52.037 0.245 0.000 0.685 138 A CB 1.069 20.267 19.000 0.330 0.000 1.284 138 A HN 0.822 nan 8.150 nan 0.000 0.408 139 I N 0.884 121.565 120.570 0.185 0.000 2.478 139 I HA 0.711 4.883 4.170 0.005 0.000 0.287 139 I C -1.980 174.273 176.117 0.227 0.000 1.042 139 I CA -0.789 60.609 61.300 0.164 0.000 1.067 139 I CB 1.216 39.251 38.000 0.058 0.000 1.233 139 I HN 0.660 nan 8.210 nan 0.000 0.431 140 F N 7.308 127.329 119.950 0.119 0.000 2.458 140 F HA 0.510 5.039 4.527 0.003 0.000 0.336 140 F C -0.580 175.279 175.800 0.097 0.000 1.114 140 F CA -0.369 57.704 58.000 0.122 0.000 0.987 140 F CB 1.485 40.663 39.000 0.298 0.000 1.130 140 F HN 0.433 nan 8.300 nan 0.000 0.458 141 E N 8.267 128.058 120.200 -0.680 0.000 2.063 141 E HA 0.205 4.557 4.350 0.005 0.000 0.265 141 E C -1.936 174.136 176.600 -0.880 0.000 0.919 141 E CA -1.836 54.230 56.400 -0.558 0.000 0.756 141 E CB 1.158 30.652 29.700 -0.343 0.000 1.120 141 E HN 0.429 nan 8.360 nan 0.000 0.414 142 P HA -0.110 nan 4.420 nan 0.000 0.223 142 P C 0.185 177.436 177.300 -0.082 0.000 1.151 142 P CA 1.108 63.996 63.100 -0.354 0.000 0.787 142 P CB 0.297 32.046 31.700 0.081 0.000 0.788 143 N N -0.860 117.820 118.700 -0.033 0.000 2.236 143 N HA 0.019 4.762 4.740 0.005 0.000 0.196 143 N C 0.731 176.355 175.510 0.189 0.000 1.114 143 N CA -0.163 52.974 53.050 0.146 0.000 0.859 143 N CB 0.175 38.783 38.487 0.203 0.000 0.982 143 N HN 0.181 nan 8.380 nan 0.000 0.493 144 S N -1.121 114.550 115.700 -0.049 0.000 2.690 144 S HA 0.912 5.385 4.470 0.005 0.000 0.285 144 S C 0.610 175.289 174.600 0.131 0.000 1.135 144 S CA -0.168 57.973 58.200 -0.098 0.000 1.020 144 S CB 1.790 64.659 63.200 -0.553 0.000 1.159 144 S HN 0.180 nan 8.310 nan 0.000 0.534 145 G N -1.117 107.782 108.800 0.165 0.000 2.498 145 G HA2 0.435 4.397 3.960 0.005 0.000 0.181 145 G HA3 0.435 4.397 3.960 0.005 0.000 0.181 145 G C -1.856 173.076 174.900 0.053 0.000 1.169 145 G CA -0.020 45.119 45.100 0.065 0.000 0.992 145 G HN 1.174 nan 8.290 nan 0.000 0.490 146 V N 0.992 120.816 119.914 -0.150 0.000 2.588 146 V HA 0.635 4.758 4.120 0.005 0.000 0.304 146 V C -0.349 175.506 176.094 -0.398 0.000 1.042 146 V CA -0.483 61.716 62.300 -0.169 0.000 0.877 146 V CB 1.427 33.200 31.823 -0.084 0.000 0.996 146 V HN 0.608 nan 8.190 nan 0.000 0.425 147 L N 4.130 125.120 121.223 -0.388 0.000 2.322 147 L HA 0.578 4.921 4.340 0.005 0.000 0.279 147 L C -0.916 175.503 176.870 -0.753 0.000 1.036 147 L CA -0.392 54.151 54.840 -0.495 0.000 0.807 147 L CB 1.492 43.264 42.059 -0.478 0.000 1.226 147 L HN 0.487 nan 8.230 nan 0.000 0.433 148 F N 0.905 120.655 119.950 -0.332 0.000 2.377 148 F HA 0.122 4.652 4.527 0.004 0.000 0.360 148 F C 1.529 177.110 175.800 -0.365 0.000 1.147 148 F CA -0.370 57.423 58.000 -0.345 0.000 1.170 148 F CB 0.773 39.592 39.000 -0.301 0.000 1.339 148 F HN 0.572 nan 8.300 nan 0.000 0.552 149 S N 0.655 116.102 115.700 -0.421 0.000 2.383 149 S HA -0.165 4.308 4.470 0.005 0.000 0.227 149 S C 1.586 175.996 174.600 -0.316 0.000 1.026 149 S CA 1.060 58.842 58.200 -0.696 0.000 0.981 149 S CB -0.289 62.058 63.200 -1.421 0.000 0.818 149 S HN 0.662 nan 8.310 nan 0.000 0.472 150 E N 1.739 121.813 120.200 -0.210 0.000 2.106 150 E HA -0.074 4.279 4.350 0.005 0.000 0.192 150 E C 1.862 178.365 176.600 -0.161 0.000 0.984 150 E CA 0.987 57.312 56.400 -0.125 0.000 0.806 150 E CB -0.249 29.412 29.700 -0.064 0.000 0.750 150 E HN 0.441 nan 8.360 nan 0.000 0.458 151 N N 0.642 119.242 118.700 -0.167 0.000 2.120 151 N HA -0.141 4.602 4.740 0.005 0.000 0.188 151 N C 1.791 177.169 175.510 -0.220 0.000 1.024 151 N CA 0.971 53.876 53.050 -0.243 0.000 0.852 151 N CB -0.643 37.755 38.487 -0.148 0.000 1.003 151 N HN 0.199 nan 8.380 nan 0.000 0.424 152 C N 0.718 119.938 119.300 -0.134 0.000 2.413 152 C HA -0.049 4.414 4.460 0.005 0.000 0.277 152 C C 2.715 177.656 174.990 -0.082 0.000 1.228 152 C CA 0.265 59.219 59.018 -0.107 0.000 1.731 152 C CB -1.130 26.630 27.740 0.033 0.000 2.042 152 C HN 0.410 nan 8.230 nan 0.000 0.468 153 I N 0.172 120.745 120.570 0.006 0.000 2.226 153 I HA -0.199 3.974 4.170 0.005 0.000 0.245 153 I C 2.833 178.926 176.117 -0.040 0.000 1.100 153 I CA 1.443 62.751 61.300 0.013 0.000 1.374 153 I CB -0.584 37.341 38.000 -0.125 0.000 1.057 153 I HN 0.309 nan 8.210 nan 0.000 0.413 154 R N 1.092 121.507 120.500 -0.141 0.000 2.094 154 R HA -0.238 4.104 4.340 0.005 0.000 0.239 154 R C 2.391 178.622 176.300 -0.115 0.000 1.137 154 R CA 1.980 57.970 56.100 -0.184 0.000 0.943 154 R CB -0.345 29.706 30.300 -0.415 0.000 0.850 154 R HN 0.385 nan 8.270 nan 0.000 0.433 155 A N -0.130 122.595 122.820 -0.158 0.000 1.877 155 A HA -0.189 4.134 4.320 0.005 0.000 0.216 155 A C 1.995 179.586 177.584 0.012 0.000 1.186 155 A CA 1.314 53.335 52.037 -0.026 0.000 0.620 155 A CB -0.857 18.079 19.000 -0.106 0.000 0.822 155 A HN 0.464 nan 8.150 nan 0.000 0.443 156 Y N -0.228 120.032 120.300 -0.067 0.000 2.224 156 Y HA -0.151 4.402 4.550 0.005 0.000 0.289 156 Y C 2.549 178.461 175.900 0.020 0.000 1.146 156 Y CA 1.298 59.338 58.100 -0.100 0.000 1.182 156 Y CB -0.555 37.841 38.460 -0.107 0.000 0.983 156 Y HN 0.347 nan 8.280 nan 0.000 0.524 157 R N 0.556 121.157 120.500 0.168 0.000 2.073 157 R HA -0.174 4.169 4.340 0.005 0.000 0.234 157 R C 1.964 178.335 176.300 0.118 0.000 1.134 157 R CA 1.839 58.004 56.100 0.110 0.000 0.952 157 R CB -0.146 30.188 30.300 0.056 0.000 0.850 157 R HN 0.398 nan 8.270 nan 0.000 0.433 158 E N 0.275 120.551 120.200 0.126 0.000 2.077 158 E HA -0.190 4.162 4.350 0.005 0.000 0.193 158 E C 2.085 178.778 176.600 0.155 0.000 0.989 158 E CA 1.331 57.815 56.400 0.140 0.000 0.800 158 E CB -0.038 29.772 29.700 0.183 0.000 0.746 158 E HN 0.351 nan 8.360 nan 0.000 0.452 159 L N 0.340 121.680 121.223 0.196 0.000 2.072 159 L HA -0.096 4.247 4.340 0.005 0.000 0.205 159 L C 2.557 179.572 176.870 0.241 0.000 1.079 159 L CA 0.850 55.837 54.840 0.246 0.000 0.752 159 L CB -0.381 41.886 42.059 0.347 0.000 0.906 159 L HN 0.124 nan 8.230 nan 0.000 0.436 160 A N -0.041 122.930 122.820 0.252 0.000 1.877 160 A HA -0.226 4.096 4.320 0.005 0.000 0.216 160 A C 2.188 179.826 177.584 0.091 0.000 1.186 160 A CA 1.689 53.822 52.037 0.160 0.000 0.620 160 A CB -0.467 18.615 19.000 0.136 0.000 0.822 160 A HN 0.415 nan 8.150 nan 0.000 0.443 161 E N -0.415 119.837 120.200 0.087 0.000 2.110 161 E HA -0.115 4.238 4.350 0.005 0.000 0.193 161 E C 2.283 178.922 176.600 0.065 0.000 0.988 161 E CA 0.866 57.303 56.400 0.062 0.000 0.804 161 E CB -0.271 29.464 29.700 0.058 0.000 0.745 161 E HN 0.618 nan 8.360 nan 0.000 0.458 162 A N 1.323 124.192 122.820 0.081 0.000 1.978 162 A HA -0.160 4.162 4.320 0.005 0.000 0.220 162 A C 1.910 179.529 177.584 0.059 0.000 1.170 162 A CA 1.102 53.182 52.037 0.072 0.000 0.636 162 A CB -0.212 18.840 19.000 0.086 0.000 0.810 162 A HN 0.034 nan 8.150 nan 0.000 0.448 163 R N -1.366 119.170 120.500 0.060 0.000 2.310 163 R HA 0.140 4.482 4.340 0.005 0.000 0.202 163 R C 1.207 177.526 176.300 0.031 0.000 0.933 163 R CA 0.828 56.951 56.100 0.037 0.000 1.054 163 R CB -0.224 30.087 30.300 0.019 0.000 0.985 163 R HN 0.832 nan 8.270 nan 0.000 0.489 164 G N -0.114 108.711 108.800 0.041 0.000 2.192 164 G HA2 -0.229 3.734 3.960 0.005 0.000 0.193 164 G HA3 -0.229 3.734 3.960 0.005 0.000 0.193 164 G C 0.276 175.209 174.900 0.055 0.000 0.999 164 G CA -0.101 45.027 45.100 0.046 0.000 0.659 164 G HN 0.510 nan 8.290 nan 0.000 0.503 165 A N 0.597 123.439 122.820 0.037 0.000 2.498 165 A HA 0.544 4.867 4.320 0.005 0.000 0.239 165 A C 0.533 178.121 177.584 0.007 0.000 1.068 165 A CA 0.493 52.539 52.037 0.014 0.000 0.766 165 A CB 0.381 19.376 19.000 -0.008 0.000 1.003 165 A HN 0.209 nan 8.150 nan 0.000 0.497 166 K N 1.424 121.804 120.400 -0.034 0.000 2.159 166 K HA 0.534 4.857 4.320 0.005 0.000 0.266 166 K C -1.200 175.314 176.600 -0.143 0.000 0.975 166 K CA -0.513 55.741 56.287 -0.055 0.000 0.865 166 K CB 1.881 34.377 32.500 -0.006 0.000 1.087 166 K HN 0.344 nan 8.250 nan 0.000 0.446 167 V N 3.926 123.778 119.914 -0.103 0.000 2.407 167 V HA 0.221 4.343 4.120 0.005 0.000 0.291 167 V C -0.719 175.297 176.094 -0.129 0.000 1.018 167 V CA -0.979 61.247 62.300 -0.124 0.000 0.842 167 V CB 1.512 33.291 31.823 -0.073 0.000 0.996 167 V HN 0.504 nan 8.190 nan 0.000 0.426 168 L N 6.796 127.906 121.223 -0.189 0.000 2.259 168 L HA 0.599 4.942 4.340 0.005 0.000 0.288 168 L C 0.703 177.474 176.870 -0.166 0.000 1.051 168 L CA 0.450 55.184 54.840 -0.177 0.000 0.824 168 L CB 1.184 43.078 42.059 -0.273 0.000 1.206 168 L HN 0.865 nan 8.230 nan 0.000 0.429 169 T N 0.256 114.729 114.554 -0.135 0.000 2.902 169 T HA 0.326 4.678 4.350 0.005 0.000 0.280 169 T C 0.432 175.019 174.700 -0.189 0.000 0.992 169 T CA -0.276 61.684 62.100 -0.233 0.000 1.015 169 T CB 0.553 69.252 68.868 -0.281 0.000 1.044 169 T HN 0.651 nan 8.240 nan 0.000 0.520 170 H N -1.530 117.458 119.070 -0.137 0.000 2.776 170 H HA -0.126 4.433 4.556 0.005 0.000 0.300 170 H C -0.422 174.779 175.328 -0.212 0.000 1.161 170 H CA 1.184 57.121 56.048 -0.185 0.000 1.147 170 H CB -2.436 27.274 29.762 -0.086 0.000 1.366 170 H HN 0.746 nan 8.280 nan 0.000 0.397 171 T N 1.511 115.952 114.554 -0.188 0.000 2.930 171 T HA 0.362 4.715 4.350 0.005 0.000 0.313 171 T C 0.620 175.178 174.700 -0.237 0.000 1.019 171 T CA -0.758 61.244 62.100 -0.164 0.000 1.004 171 T CB 1.427 70.228 68.868 -0.113 0.000 0.987 171 T HN 0.169 nan 8.240 nan 0.000 0.456 172 R N 1.912 122.264 120.500 -0.247 0.000 2.298 172 R HA 0.433 4.776 4.340 0.005 0.000 0.310 172 R C -0.182 175.997 176.300 -0.202 0.000 1.068 172 R CA -0.612 55.323 56.100 -0.275 0.000 0.957 172 R CB 0.819 30.952 30.300 -0.278 0.000 1.003 172 R HN 0.360 nan 8.270 nan 0.000 0.454 173 V N 3.900 123.687 119.914 -0.212 0.000 2.521 173 V HA -0.024 4.099 4.120 0.005 0.000 0.286 173 V C 0.991 176.932 176.094 -0.254 0.000 1.034 173 V CA 0.592 62.746 62.300 -0.243 0.000 1.045 173 V CB 1.040 32.693 31.823 -0.284 0.000 0.974 173 V HN 0.864 nan 8.190 nan 0.000 0.480 174 E N 2.109 122.158 120.200 -0.253 0.000 2.413 174 E HA 0.158 4.510 4.350 0.005 0.000 0.203 174 E C -0.044 176.429 176.600 -0.212 0.000 0.957 174 E CA 0.131 56.423 56.400 -0.179 0.000 0.950 174 E CB 0.649 30.282 29.700 -0.112 0.000 0.957 174 E HN 0.764 nan 8.360 nan 0.000 0.497 175 D N -1.457 118.719 120.400 -0.374 0.000 2.639 175 D HA 0.306 4.948 4.640 0.005 0.000 0.271 175 D C -1.746 174.213 176.300 -0.569 0.000 1.254 175 D CA -0.608 53.203 54.000 -0.315 0.000 0.810 175 D CB 1.195 41.933 40.800 -0.103 0.000 1.351 175 D HN -0.199 nan 8.370 nan 0.000 0.427 176 F N 0.492 120.444 119.950 0.004 0.000 2.565 176 F HA 0.400 4.930 4.527 0.005 0.000 0.313 176 F C -0.277 175.507 175.800 -0.027 0.000 1.091 176 F CA -0.830 57.163 58.000 -0.012 0.000 0.915 176 F CB 2.048 41.038 39.000 -0.017 0.000 1.208 176 F HN -0.048 nan 8.300 nan 0.000 0.453 177 D N 2.942 123.425 120.400 0.139 0.000 2.473 177 D HA 0.384 5.027 4.640 0.005 0.000 0.253 177 D C -1.315 174.984 176.300 -0.001 0.000 1.233 177 D CA -0.226 53.804 54.000 0.052 0.000 0.908 177 D CB 0.948 41.767 40.800 0.031 0.000 1.170 177 D HN 0.206 nan 8.370 nan 0.000 0.558 178 I N 2.341 122.850 120.570 -0.101 0.000 2.354 178 I HA 0.378 4.551 4.170 0.005 0.000 0.292 178 I C 0.495 176.516 176.117 -0.160 0.000 0.989 178 I CA -0.665 60.492 61.300 -0.238 0.000 1.188 178 I CB 1.066 38.651 38.000 -0.691 0.000 1.342 178 I HN 0.182 nan 8.210 nan 0.000 0.457 179 S N 7.133 122.787 115.700 -0.076 0.000 2.664 179 S HA 0.506 4.979 4.470 0.005 0.000 0.304 179 S C -1.767 172.848 174.600 0.024 0.000 1.099 179 S CA -1.085 57.112 58.200 -0.005 0.000 1.003 179 S CB 1.837 65.045 63.200 0.012 0.000 1.092 179 S HN 0.385 nan 8.310 nan 0.000 0.525 180 P HA -0.117 nan 4.420 nan 0.000 0.217 180 P C 0.487 177.813 177.300 0.042 0.000 1.148 180 P CA 1.234 64.367 63.100 0.055 0.000 0.828 180 P CB 0.011 31.736 31.700 0.041 0.000 0.783 181 D N -2.416 118.005 120.400 0.036 0.000 2.469 181 D HA 0.096 4.739 4.640 0.005 0.000 0.215 181 D C 0.068 176.403 176.300 0.059 0.000 1.154 181 D CA -0.059 53.964 54.000 0.039 0.000 0.832 181 D CB 0.106 40.922 40.800 0.027 0.000 1.008 181 D HN 0.173 nan 8.370 nan 0.000 0.506 182 S N -0.790 114.944 115.700 0.057 0.000 2.615 182 S HA 0.584 5.057 4.470 0.005 0.000 0.268 182 S C -0.923 173.707 174.600 0.049 0.000 1.146 182 S CA -0.551 57.704 58.200 0.092 0.000 0.818 182 S CB 1.703 64.991 63.200 0.146 0.000 1.111 182 S HN 0.433 nan 8.310 nan 0.000 0.465 183 V N -1.341 118.610 119.914 0.062 0.000 2.914 183 V HA 0.928 5.051 4.120 0.005 0.000 0.314 183 V C -0.845 175.293 176.094 0.074 0.000 1.084 183 V CA -0.739 61.584 62.300 0.038 0.000 0.963 183 V CB 1.624 33.462 31.823 0.026 0.000 1.025 183 V HN 1.259 nan 8.190 nan 0.000 0.432 184 K N 3.274 123.724 120.400 0.083 0.000 2.501 184 K HA 0.725 5.048 4.320 0.005 0.000 0.252 184 K C -1.327 175.329 176.600 0.093 0.000 0.934 184 K CA -0.828 55.511 56.287 0.086 0.000 0.797 184 K CB 2.296 34.829 32.500 0.056 0.000 1.270 184 K HN 1.014 nan 8.250 nan 0.000 0.431 185 I N -0.238 120.373 120.570 0.067 0.000 2.603 185 I HA 0.530 4.702 4.170 0.005 0.000 0.300 185 I C -0.896 175.187 176.117 -0.056 0.000 1.017 185 I CA -0.712 60.563 61.300 -0.041 0.000 1.098 185 I CB 2.074 40.055 38.000 -0.031 0.000 1.279 185 I HN 0.507 nan 8.210 nan 0.000 0.437 186 E N 3.634 123.740 120.200 -0.157 0.000 2.187 186 E HA 0.542 4.895 4.350 0.005 0.000 0.268 186 E C -0.790 175.739 176.600 -0.119 0.000 0.896 186 E CA -0.752 55.580 56.400 -0.113 0.000 0.766 186 E CB 2.285 31.918 29.700 -0.111 0.000 1.142 186 E HN 0.835 nan 8.360 nan 0.000 0.408 187 T N -1.613 112.906 114.554 -0.059 0.000 2.883 187 T HA 0.529 4.881 4.350 0.005 0.000 0.296 187 T C 0.655 175.332 174.700 -0.038 0.000 1.117 187 T CA -0.351 61.719 62.100 -0.050 0.000 1.006 187 T CB 1.603 70.473 68.868 0.003 0.000 1.191 187 T HN 0.325 nan 8.240 nan 0.000 0.508 188 A N 0.960 123.755 122.820 -0.042 0.000 2.067 188 A HA 0.046 4.369 4.320 0.005 0.000 0.219 188 A C 1.730 179.305 177.584 -0.015 0.000 1.158 188 A CA 1.337 53.354 52.037 -0.033 0.000 0.661 188 A CB -1.121 17.856 19.000 -0.038 0.000 0.801 188 A HN 0.905 nan 8.150 nan 0.000 0.452 189 N N -1.027 117.680 118.700 0.011 0.000 2.336 189 N HA 0.388 5.131 4.740 0.005 0.000 0.189 189 N C 0.430 175.973 175.510 0.055 0.000 1.113 189 N CA 0.331 53.408 53.050 0.045 0.000 0.858 189 N CB 0.440 38.971 38.487 0.073 0.000 0.970 189 N HN 0.579 nan 8.380 nan 0.000 0.471 190 G N 0.065 108.859 108.800 -0.010 0.000 2.357 190 G HA2 -0.033 3.930 3.960 0.005 0.000 0.643 190 G HA3 -0.033 3.930 3.960 0.005 0.000 0.643 190 G C -1.119 173.617 174.900 -0.273 0.000 1.358 190 G CA -0.769 44.228 45.100 -0.171 0.000 0.986 190 G HN 0.107 nan 8.290 nan 0.000 0.620 191 S N -0.744 114.702 115.700 -0.424 0.000 2.549 191 S HA 0.873 5.346 4.470 0.005 0.000 0.297 191 S C -0.958 173.302 174.600 -0.566 0.000 1.115 191 S CA -0.676 57.334 58.200 -0.317 0.000 1.059 191 S CB 1.775 64.876 63.200 -0.165 0.000 1.046 191 S HN 0.950 nan 8.310 nan 0.000 0.506 192 Y N 0.311 120.622 120.300 0.018 0.000 2.477 192 Y HA 0.621 5.174 4.550 0.005 0.000 0.347 192 Y C 0.568 176.508 175.900 0.067 0.000 0.981 192 Y CA -0.724 57.416 58.100 0.068 0.000 1.033 192 Y CB 2.515 41.016 38.460 0.068 0.000 1.245 192 Y HN 0.950 nan 8.280 nan 0.000 0.455 193 T N -0.472 114.225 114.554 0.238 0.000 2.924 193 T HA 1.003 5.356 4.350 0.005 0.000 0.291 193 T C -0.565 174.099 174.700 -0.060 0.000 1.045 193 T CA -0.586 61.601 62.100 0.144 0.000 1.015 193 T CB 2.072 71.080 68.868 0.234 0.000 1.103 193 T HN 1.029 nan 8.240 nan 0.000 0.496 194 A N 0.877 123.598 122.820 -0.164 0.000 2.557 194 A HA 0.658 4.981 4.320 0.005 0.000 0.292 194 A C -0.004 177.518 177.584 -0.105 0.000 1.139 194 A CA -0.648 51.158 52.037 -0.384 0.000 0.665 194 A CB 0.603 19.547 19.000 -0.093 0.000 1.285 194 A HN 0.696 nan 8.150 nan 0.000 0.433 195 D N 0.240 120.628 120.400 -0.020 0.000 2.183 195 D HA 0.101 4.744 4.640 0.005 0.000 0.205 195 D C 0.030 176.359 176.300 0.048 0.000 0.962 195 D CA 1.345 55.404 54.000 0.098 0.000 0.849 195 D CB 0.254 41.122 40.800 0.115 0.000 0.978 195 D HN 0.324 nan 8.370 nan 0.000 0.488 196 K N 0.142 120.555 120.400 0.021 0.000 2.477 196 K HA 0.492 4.815 4.320 0.005 0.000 0.255 196 K C -1.079 175.524 176.600 0.004 0.000 0.952 196 K CA -0.927 55.368 56.287 0.014 0.000 0.826 196 K CB 2.881 35.388 32.500 0.012 0.000 1.331 196 K HN -0.086 nan 8.250 nan 0.000 0.437 197 L N 2.025 123.250 121.223 0.003 0.000 2.386 197 L HA 0.577 4.919 4.340 0.005 0.000 0.271 197 L C -1.304 175.566 176.870 -0.001 0.000 0.993 197 L CA -0.487 54.356 54.840 0.006 0.000 0.819 197 L CB 1.433 43.500 42.059 0.013 0.000 1.294 197 L HN 0.587 nan 8.230 nan 0.000 0.414 198 I N 5.161 125.729 120.570 -0.003 0.000 2.404 198 I HA 0.491 4.664 4.170 0.005 0.000 0.293 198 I C -0.865 175.260 176.117 0.013 0.000 0.992 198 I CA -0.927 60.371 61.300 -0.003 0.000 1.149 198 I CB 1.986 39.975 38.000 -0.018 0.000 1.315 198 I HN 0.256 nan 8.210 nan 0.000 0.446 199 V N 4.926 124.848 119.914 0.012 0.000 2.357 199 V HA 0.392 4.515 4.120 0.005 0.000 0.284 199 V C -0.033 176.099 176.094 0.062 0.000 1.018 199 V CA -0.375 61.945 62.300 0.033 0.000 0.841 199 V CB 1.328 33.128 31.823 -0.038 0.000 0.991 199 V HN 0.875 nan 8.190 nan 0.000 0.437 200 S N 3.559 119.314 115.700 0.091 0.000 2.512 200 S HA 0.410 4.883 4.470 0.005 0.000 0.161 200 S C -0.020 174.672 174.600 0.154 0.000 1.383 200 S CA -0.557 57.713 58.200 0.117 0.000 1.248 200 S CB 0.265 63.505 63.200 0.067 0.000 1.488 200 S HN 0.570 nan 8.310 nan 0.000 0.382 201 M N 2.036 121.755 119.600 0.197 0.000 2.505 201 M HA 0.294 4.777 4.480 0.005 0.000 0.230 201 M C 1.524 178.053 176.300 0.382 0.000 1.153 201 M CA 0.530 55.985 55.300 0.259 0.000 0.997 201 M CB -0.210 32.552 32.600 0.271 0.000 1.606 201 M HN 0.901 nan 8.290 nan 0.000 0.481 202 G N 1.403 110.397 108.800 0.323 0.000 2.611 202 G HA2 -0.403 3.560 3.960 0.005 0.000 0.301 202 G HA3 -0.403 3.560 3.960 0.005 0.000 0.301 202 G C 0.812 175.896 174.900 0.307 0.000 1.233 202 G CA 0.367 45.673 45.100 0.343 0.000 0.993 202 G HN 0.484 nan 8.290 nan 0.000 0.553 203 A N -1.315 121.656 122.820 0.252 0.000 2.076 203 A HA 0.017 4.339 4.320 0.005 0.000 0.220 203 A C 2.054 179.611 177.584 -0.045 0.000 1.160 203 A CA 2.135 54.170 52.037 -0.004 0.000 0.653 203 A CB -0.500 18.342 19.000 -0.263 0.000 0.801 203 A HN 0.713 nan 8.150 nan 0.000 0.455 204 W N 0.098 121.470 121.300 0.121 0.000 2.937 204 W HA -0.013 4.649 4.660 0.005 0.000 0.245 204 W C 1.456 178.036 176.519 0.100 0.000 1.306 204 W CA 0.510 57.919 57.345 0.106 0.000 1.470 204 W CB -0.649 28.878 29.460 0.112 0.000 1.132 204 W HN 0.591 nan 8.180 nan 0.000 0.675 205 N N 0.526 119.394 118.700 0.280 0.000 2.223 205 N HA -0.178 4.565 4.740 0.005 0.000 0.185 205 N C 1.974 177.558 175.510 0.124 0.000 1.016 205 N CA 1.912 55.073 53.050 0.185 0.000 0.863 205 N CB -0.215 38.358 38.487 0.143 0.000 0.983 205 N HN -0.076 nan 8.380 nan 0.000 0.429 206 S N 0.115 115.867 115.700 0.087 0.000 2.507 206 S HA -0.004 4.469 4.470 0.005 0.000 0.235 206 S C 1.440 176.069 174.600 0.048 0.000 0.988 206 S CA 0.772 58.996 58.200 0.040 0.000 0.944 206 S CB 0.109 63.303 63.200 -0.010 0.000 0.762 206 S HN 0.252 nan 8.310 nan 0.000 0.526 207 K N -0.722 119.735 120.400 0.095 0.000 2.399 207 K HA 0.346 4.669 4.320 0.005 0.000 0.196 207 K C 0.578 177.267 176.600 0.148 0.000 1.117 207 K CA -0.016 56.338 56.287 0.111 0.000 0.965 207 K CB 0.216 32.801 32.500 0.142 0.000 0.983 207 K HN 0.200 nan 8.250 nan 0.000 0.531 208 L N 0.692 122.029 121.223 0.190 0.000 2.731 208 L HA 0.212 4.555 4.340 0.005 0.000 0.240 208 L C 1.434 178.438 176.870 0.222 0.000 1.120 208 L CA 0.740 55.719 54.840 0.232 0.000 0.913 208 L CB 0.010 42.247 42.059 0.297 0.000 1.213 208 L HN 0.066 nan 8.230 nan 0.000 0.515 209 L N -0.369 120.936 121.223 0.137 0.000 2.275 209 L HA -0.136 4.207 4.340 0.005 0.000 0.215 209 L C 2.473 179.387 176.870 0.074 0.000 1.119 209 L CA 1.168 56.047 54.840 0.066 0.000 0.790 209 L CB -0.385 41.690 42.059 0.028 0.000 0.919 209 L HN 0.402 nan 8.230 nan 0.000 0.443 210 S N -0.615 115.142 115.700 0.094 0.000 2.419 210 S HA -0.167 4.306 4.470 0.005 0.000 0.235 210 S C 1.848 176.521 174.600 0.123 0.000 1.019 210 S CA 0.733 58.988 58.200 0.092 0.000 0.982 210 S CB -0.215 63.033 63.200 0.081 0.000 0.789 210 S HN 0.296 nan 8.310 nan 0.000 0.490 211 K N 0.972 121.479 120.400 0.177 0.000 2.439 211 K HA 0.231 4.554 4.320 0.005 0.000 0.197 211 K C 1.129 177.869 176.600 0.234 0.000 1.041 211 K CA 0.440 56.874 56.287 0.246 0.000 0.970 211 K CB -0.373 32.356 32.500 0.381 0.000 0.773 211 K HN 0.485 nan 8.250 nan 0.000 0.479 212 L N 0.632 121.929 121.223 0.123 0.000 2.818 212 L HA 0.165 4.508 4.340 0.005 0.000 0.243 212 L C 0.394 177.412 176.870 0.247 0.000 1.185 212 L CA -0.130 54.772 54.840 0.104 0.000 0.988 212 L CB -0.392 41.655 42.059 -0.020 0.000 1.292 212 L HN 0.304 nan 8.230 nan 0.000 0.519 213 N N 0.841 119.641 118.700 0.166 0.000 2.776 213 N HA -0.187 4.556 4.740 0.005 0.000 0.250 213 N C -0.531 175.041 175.510 0.104 0.000 1.112 213 N CA 0.072 53.208 53.050 0.144 0.000 0.733 213 N CB -0.609 37.980 38.487 0.169 0.000 1.097 213 N HN 0.290 nan 8.380 nan 0.000 0.558 214 L N 0.678 121.938 121.223 0.061 0.000 2.317 214 L HA 0.399 4.742 4.340 0.005 0.000 0.281 214 L C -0.074 176.798 176.870 0.004 0.000 1.024 214 L CA -0.621 54.211 54.840 -0.013 0.000 0.810 214 L CB 1.602 43.611 42.059 -0.082 0.000 1.240 214 L HN 0.030 nan 8.230 nan 0.000 0.427 215 D N 3.840 124.235 120.400 -0.008 0.000 2.412 215 D HA 0.442 5.084 4.640 0.005 0.000 0.276 215 D C -0.929 175.366 176.300 -0.007 0.000 1.196 215 D CA -0.107 53.894 54.000 0.002 0.000 0.905 215 D CB 0.462 41.267 40.800 0.008 0.000 1.081 215 D HN 0.239 nan 8.370 nan 0.000 0.502 216 I N 3.050 123.617 120.570 -0.007 0.000 2.406 216 I HA 0.352 4.525 4.170 0.005 0.000 0.290 216 I C -2.062 174.057 176.117 0.004 0.000 0.999 216 I CA -2.342 58.954 61.300 -0.007 0.000 1.124 216 I CB 2.084 40.073 38.000 -0.018 0.000 1.289 216 I HN 0.084 nan 8.210 nan 0.000 0.441 217 P HA 0.217 nan 4.420 nan 0.000 0.264 217 P C -1.086 176.227 177.300 0.021 0.000 1.229 217 P CA 0.296 63.404 63.100 0.013 0.000 0.780 217 P CB 0.233 31.943 31.700 0.016 0.000 0.808 218 L N 3.379 124.613 121.223 0.018 0.000 2.441 218 L HA 0.392 4.735 4.340 0.005 0.000 0.270 218 L C -0.169 176.707 176.870 0.010 0.000 0.973 218 L CA -0.749 54.108 54.840 0.029 0.000 0.842 218 L CB 2.324 44.400 42.059 0.028 0.000 1.239 218 L HN 0.183 nan 8.230 nan 0.000 0.406 219 Q N 5.679 125.499 119.800 0.034 0.000 2.348 219 Q HA 0.500 4.842 4.340 0.005 0.000 0.265 219 Q C -2.634 173.329 176.000 -0.062 0.000 0.998 219 Q CA -1.812 53.951 55.803 -0.067 0.000 0.831 219 Q CB 2.092 30.770 28.738 -0.101 0.000 1.251 219 Q HN 0.147 nan 8.270 nan 0.000 0.456 220 P HA 0.176 nan 4.420 nan 0.000 0.279 220 P C -1.408 175.701 177.300 -0.319 0.000 1.239 220 P CA 0.066 63.091 63.100 -0.125 0.000 0.789 220 P CB 0.429 32.023 31.700 -0.177 0.000 0.933 221 Y N 0.335 120.567 120.300 -0.114 0.000 2.462 221 Y HA 0.442 4.995 4.550 0.005 0.000 0.346 221 Y C 0.928 176.676 175.900 -0.254 0.000 0.976 221 Y CA -0.998 56.977 58.100 -0.208 0.000 1.044 221 Y CB 2.201 40.512 38.460 -0.247 0.000 1.230 221 Y HN 0.183 nan 8.280 nan 0.000 0.455 222 R N 3.065 123.480 120.500 -0.142 0.000 2.248 222 R HA 0.255 4.598 4.340 0.005 0.000 0.328 222 R C -1.187 174.969 176.300 -0.240 0.000 1.067 222 R CA -0.253 55.755 56.100 -0.153 0.000 0.924 222 R CB 0.412 30.641 30.300 -0.117 0.000 1.013 222 R HN 0.611 nan 8.270 nan 0.000 0.454 223 Q N 4.583 124.237 119.800 -0.244 0.000 2.320 223 Q HA 0.220 4.563 4.340 0.005 0.000 0.268 223 Q C -0.500 175.451 176.000 -0.082 0.000 1.023 223 Q CA -0.667 54.954 55.803 -0.304 0.000 0.744 223 Q CB 1.967 30.282 28.738 -0.705 0.000 1.246 223 Q HN 0.589 nan 8.270 nan 0.000 0.462 224 V N 0.031 119.963 119.914 0.029 0.000 2.837 224 V HA 0.886 5.009 4.120 0.005 0.000 0.310 224 V C 0.209 176.444 176.094 0.235 0.000 1.059 224 V CA -0.749 61.670 62.300 0.198 0.000 1.004 224 V CB 1.634 33.626 31.823 0.283 0.000 1.045 224 V HN 0.450 nan 8.190 nan 0.000 0.465 225 V N -0.044 120.026 119.914 0.260 0.000 2.962 225 V HA 1.063 5.186 4.120 0.005 0.000 0.313 225 V C 0.132 176.249 176.094 0.038 0.000 1.099 225 V CA 0.034 62.413 62.300 0.131 0.000 0.971 225 V CB 1.289 33.118 31.823 0.009 0.000 1.028 225 V HN 1.510 nan 8.190 nan 0.000 0.430 226 G N 1.311 110.083 108.800 -0.046 0.000 2.571 226 G HA2 0.736 4.699 3.960 0.005 0.000 0.304 226 G HA3 0.736 4.699 3.960 0.005 0.000 0.304 226 G C -1.714 172.960 174.900 -0.376 0.000 1.314 226 G CA -0.710 44.187 45.100 -0.339 0.000 0.975 226 G HN 0.620 nan 8.290 nan 0.000 0.485 227 F N 0.540 120.191 119.950 -0.498 0.000 2.427 227 F HA 0.623 5.152 4.527 0.005 0.000 0.346 227 F C -0.361 175.149 175.800 -0.484 0.000 1.120 227 F CA -0.511 57.329 58.000 -0.267 0.000 1.033 227 F CB 1.890 40.778 39.000 -0.187 0.000 1.126 227 F HN 0.215 nan 8.300 nan 0.000 0.462 228 F N 0.795 120.793 119.950 0.080 0.000 2.532 228 F HA 0.356 4.885 4.527 0.005 0.000 0.321 228 F C 0.108 175.909 175.800 0.002 0.000 1.089 228 F CA -1.269 56.744 58.000 0.021 0.000 0.926 228 F CB 1.524 40.507 39.000 -0.028 0.000 1.168 228 F HN 0.301 nan 8.300 nan 0.000 0.459 229 E N 1.618 121.920 120.200 0.170 0.000 2.417 229 E HA 0.299 4.652 4.350 0.005 0.000 0.261 229 E C -1.053 175.584 176.600 0.062 0.000 1.000 229 E CA 0.373 56.829 56.400 0.094 0.000 0.919 229 E CB 0.481 30.222 29.700 0.068 0.000 0.955 229 E HN 0.556 nan 8.360 nan 0.000 0.455 230 S N 3.145 118.866 115.700 0.035 0.000 2.632 230 S HA 0.219 4.692 4.470 0.005 0.000 0.289 230 S C -1.187 173.462 174.600 0.083 0.000 1.115 230 S CA -0.966 57.225 58.200 -0.014 0.000 0.889 230 S CB 1.218 64.358 63.200 -0.100 0.000 1.116 230 S HN 0.610 nan 8.310 nan 0.000 0.486 231 D N 1.620 122.126 120.400 0.177 0.000 2.348 231 D HA 0.072 4.715 4.640 0.005 0.000 0.259 231 D C 0.882 177.279 176.300 0.160 0.000 1.296 231 D CA 0.121 54.222 54.000 0.169 0.000 0.931 231 D CB 0.449 41.356 40.800 0.178 0.000 1.067 231 D HN 0.356 nan 8.370 nan 0.000 0.503 232 E N 1.674 121.928 120.200 0.091 0.000 2.204 232 E HA -0.152 4.201 4.350 0.005 0.000 0.195 232 E C 1.776 178.397 176.600 0.035 0.000 0.990 232 E CA 0.653 57.094 56.400 0.069 0.000 0.821 232 E CB -0.116 29.620 29.700 0.059 0.000 0.750 232 E HN 0.603 nan 8.360 nan 0.000 0.477 233 S N 0.210 115.919 115.700 0.016 0.000 2.507 233 S HA -0.070 4.403 4.470 0.005 0.000 0.235 233 S C 1.631 176.196 174.600 -0.057 0.000 0.988 233 S CA 0.842 59.038 58.200 -0.008 0.000 0.944 233 S CB 0.078 63.273 63.200 -0.009 0.000 0.762 233 S HN 0.159 nan 8.310 nan 0.000 0.526 234 K N -0.987 119.326 120.400 -0.144 0.000 2.380 234 K HA 0.244 4.567 4.320 0.005 0.000 0.200 234 K C 0.668 176.974 176.600 -0.490 0.000 1.201 234 K CA 0.422 56.485 56.287 -0.373 0.000 0.916 234 K CB 0.126 32.198 32.500 -0.713 0.000 1.187 234 K HN 0.426 nan 8.250 nan 0.000 0.498 235 Y N 0.824 120.990 120.300 -0.224 0.000 2.467 235 Y HA 0.241 4.795 4.550 0.006 0.000 0.250 235 Y C 0.798 176.597 175.900 -0.168 0.000 1.155 235 Y CA -0.454 57.337 58.100 -0.515 0.000 1.249 235 Y CB 1.012 39.117 38.460 -0.591 0.000 1.146 235 Y HN -0.133 nan 8.280 nan 0.000 0.524 236 S N 0.878 116.617 115.700 0.065 0.000 2.564 236 S HA -0.040 4.433 4.470 0.005 0.000 0.278 236 S C 1.386 176.052 174.600 0.111 0.000 1.333 236 S CA -0.288 57.956 58.200 0.073 0.000 1.048 236 S CB 0.532 63.777 63.200 0.075 0.000 0.900 236 S HN 0.548 nan 8.310 nan 0.000 0.505 237 N N 3.064 121.782 118.700 0.030 0.000 2.272 237 N HA -0.146 4.597 4.740 0.005 0.000 0.185 237 N C 0.878 176.483 175.510 0.159 0.000 1.014 237 N CA 2.009 55.113 53.050 0.089 0.000 0.870 237 N CB -0.133 38.419 38.487 0.107 0.000 0.975 237 N HN 0.625 nan 8.380 nan 0.000 0.433 238 D N -0.398 120.086 120.400 0.139 0.000 2.264 238 D HA -0.097 4.546 4.640 0.005 0.000 0.208 238 D C 0.912 177.281 176.300 0.115 0.000 0.966 238 D CA 0.607 54.683 54.000 0.127 0.000 0.864 238 D CB 0.010 40.874 40.800 0.106 0.000 0.933 238 D HN 0.368 nan 8.370 nan 0.000 0.499 239 I N 0.809 121.453 120.570 0.122 0.000 3.884 239 I HA -0.009 4.164 4.170 0.005 0.000 0.330 239 I C -0.609 175.609 176.117 0.169 0.000 1.451 239 I CA 0.080 61.451 61.300 0.118 0.000 1.165 239 I CB -0.182 37.870 38.000 0.086 0.000 1.097 239 I HN -0.234 nan 8.210 nan 0.000 0.404 240 D N -0.167 120.349 120.400 0.194 0.000 2.981 240 D HA -0.298 4.345 4.640 0.005 0.000 0.223 240 D C 0.182 176.656 176.300 0.289 0.000 1.151 240 D CA 0.636 54.774 54.000 0.230 0.000 0.827 240 D CB -1.917 39.004 40.800 0.202 0.000 1.101 240 D HN 0.303 nan 8.370 nan 0.000 0.426 241 F N 1.455 121.491 119.950 0.143 0.000 2.538 241 F HA 0.264 4.794 4.527 0.005 0.000 0.371 241 F C -1.587 174.253 175.800 0.066 0.000 1.087 241 F CA -0.918 57.144 58.000 0.103 0.000 1.250 241 F CB 0.763 39.809 39.000 0.078 0.000 1.110 241 F HN -0.147 nan 8.300 nan 0.000 0.570 242 P HA 0.268 nan 4.420 nan 0.000 0.281 242 P C -0.517 176.761 177.300 -0.036 0.000 1.264 242 P CA -0.438 62.546 63.100 -0.194 0.000 0.824 242 P CB 1.019 32.519 31.700 -0.334 0.000 1.092 243 G N 0.251 109.058 108.800 0.012 0.000 2.594 243 G HA2 0.478 4.441 3.960 0.005 0.000 0.243 243 G HA3 0.478 4.441 3.960 0.005 0.000 0.243 243 G C -0.854 174.005 174.900 -0.069 0.000 1.229 243 G CA -0.297 44.732 45.100 -0.118 0.000 0.843 243 G HN 0.545 nan 8.290 nan 0.000 0.578 244 F N -1.441 118.327 119.950 -0.304 0.000 2.654 244 F HA 0.753 5.283 4.527 0.004 0.000 0.308 244 F C -0.751 174.899 175.800 -0.250 0.000 1.108 244 F CA -1.776 56.061 58.000 -0.272 0.000 0.957 244 F CB 2.202 41.035 39.000 -0.279 0.000 1.309 244 F HN 0.564 nan 8.300 nan 0.000 0.446 245 M N 4.568 124.148 119.600 -0.033 0.000 2.224 245 M HA 0.714 5.197 4.480 0.005 0.000 0.281 245 M C -2.075 174.233 176.300 0.013 0.000 1.025 245 M CA -0.643 54.622 55.300 -0.059 0.000 0.954 245 M CB 1.930 34.482 32.600 -0.081 0.000 1.639 245 M HN 0.985 nan 8.290 nan 0.000 0.461 246 V N 1.091 120.951 119.914 -0.090 0.000 3.078 246 V HA 0.743 4.866 4.120 0.005 0.000 0.311 246 V C -1.435 174.634 176.094 -0.041 0.000 1.138 246 V CA -0.642 61.549 62.300 -0.182 0.000 1.007 246 V CB 2.081 33.440 31.823 -0.773 0.000 1.045 246 V HN 0.958 nan 8.190 nan 0.000 0.432 247 E N 1.647 121.885 120.200 0.063 0.000 2.176 247 E HA 0.717 5.070 4.350 0.005 0.000 0.267 247 E C -0.771 175.919 176.600 0.149 0.000 0.893 247 E CA -0.715 55.747 56.400 0.102 0.000 0.761 247 E CB 2.098 31.868 29.700 0.116 0.000 1.133 247 E HN 1.151 nan 8.360 nan 0.000 0.409 248 V N 1.330 121.377 119.914 0.220 0.000 3.158 248 V HA 0.573 4.696 4.120 0.005 0.000 0.315 248 V C -2.232 174.004 176.094 0.237 0.000 1.148 248 V CA -1.884 60.576 62.300 0.267 0.000 1.042 248 V CB 1.216 33.244 31.823 0.342 0.000 1.101 248 V HN 0.588 nan 8.190 nan 0.000 0.448 249 P HA -0.049 nan 4.420 nan 0.000 0.218 249 P C 0.747 178.154 177.300 0.178 0.000 1.148 249 P CA 1.428 64.634 63.100 0.177 0.000 0.822 249 P CB 0.014 31.817 31.700 0.171 0.000 0.784 250 N N -0.919 117.920 118.700 0.232 0.000 2.251 250 N HA 0.227 4.970 4.740 0.005 0.000 0.217 250 N C 0.967 176.665 175.510 0.312 0.000 1.124 250 N CA 0.717 53.907 53.050 0.235 0.000 0.843 250 N CB 0.964 39.576 38.487 0.209 0.000 1.024 250 N HN 0.148 nan 8.380 nan 0.000 0.501 251 G N 0.303 109.277 108.800 0.289 0.000 2.302 251 G HA2 0.040 4.003 3.960 0.005 0.000 0.276 251 G HA3 0.040 4.003 3.960 0.005 0.000 0.276 251 G C -1.634 173.385 174.900 0.198 0.000 1.316 251 G CA -0.924 44.322 45.100 0.242 0.000 0.988 251 G HN 0.039 nan 8.290 nan 0.000 0.479 252 I N 0.656 121.266 120.570 0.067 0.000 2.377 252 I HA 0.569 4.742 4.170 0.005 0.000 0.293 252 I C -0.735 175.338 176.117 -0.073 0.000 0.987 252 I CA -0.707 60.580 61.300 -0.021 0.000 1.185 252 I CB 1.589 39.475 38.000 -0.190 0.000 1.341 252 I HN 0.474 nan 8.210 nan 0.000 0.455 253 Y N 5.188 125.439 120.300 -0.081 0.000 2.524 253 Y HA 0.562 5.115 4.550 0.005 0.000 0.344 253 Y C -0.510 175.240 175.900 -0.251 0.000 1.012 253 Y CA -0.690 57.259 58.100 -0.251 0.000 1.068 253 Y CB 1.952 39.933 38.460 -0.799 0.000 1.249 253 Y HN 0.444 nan 8.280 nan 0.000 0.468 254 Y N -0.926 119.227 120.300 -0.245 0.000 2.581 254 Y HA 1.008 5.561 4.550 0.004 0.000 0.345 254 Y C -0.390 174.943 175.900 -0.944 0.000 1.036 254 Y CA -1.597 56.148 58.100 -0.592 0.000 1.042 254 Y CB 1.743 39.906 38.460 -0.496 0.000 1.289 254 Y HN 0.730 nan 8.280 nan 0.000 0.471 255 G N 0.522 108.270 108.800 -1.753 0.000 2.488 255 G HA2 0.599 4.562 3.960 0.005 0.000 0.301 255 G HA3 0.599 4.562 3.960 0.005 0.000 0.301 255 G C -2.495 171.481 174.900 -1.540 0.000 1.339 255 G CA -1.134 43.031 45.100 -1.558 0.000 0.803 255 G HN 0.549 nan 8.290 nan 0.000 0.482 256 F N 0.649 120.439 119.950 -0.267 0.000 2.578 256 F HA 0.600 5.130 4.527 0.005 0.000 0.311 256 F C -2.052 173.786 175.800 0.063 0.000 1.094 256 F CA -1.750 56.219 58.000 -0.051 0.000 0.923 256 F CB 2.856 41.853 39.000 -0.005 0.000 1.230 256 F HN 0.252 nan 8.300 nan 0.000 0.450 257 P HA 0.018 nan 4.420 nan 0.000 0.272 257 P C -0.335 176.799 177.300 -0.276 0.000 1.240 257 P CA -0.231 62.920 63.100 0.085 0.000 0.791 257 P CB 1.097 32.826 31.700 0.049 0.000 0.978 258 S N 0.856 116.479 115.700 -0.127 0.000 2.516 258 S HA 0.249 4.722 4.470 0.005 0.000 0.282 258 S C -0.810 173.679 174.600 -0.185 0.000 1.286 258 S CA -0.373 57.781 58.200 -0.077 0.000 1.066 258 S CB -1.164 62.060 63.200 0.040 0.000 0.884 258 S HN 0.202 nan 8.310 nan 0.000 0.491 259 F N 3.110 123.181 119.950 0.201 0.000 2.388 259 F HA 0.486 5.016 4.527 0.004 0.000 0.358 259 F C 1.444 177.312 175.800 0.113 0.000 1.122 259 F CA -0.210 57.894 58.000 0.172 0.000 1.056 259 F CB 1.382 40.513 39.000 0.220 0.000 1.155 259 F HN 0.857 nan 8.300 nan 0.000 0.461 260 G N 2.163 111.116 108.800 0.254 0.000 2.321 260 G HA2 -0.038 3.925 3.960 0.005 0.000 0.287 260 G HA3 -0.038 3.925 3.960 0.005 0.000 0.287 260 G C 1.039 176.007 174.900 0.113 0.000 1.018 260 G CA 0.551 45.740 45.100 0.148 0.000 0.855 260 G HN 1.761 nan 8.290 nan 0.000 0.507 261 G N -2.352 106.517 108.800 0.115 0.000 2.143 261 G HA2 -0.153 3.810 3.960 0.005 0.000 0.248 261 G HA3 -0.153 3.810 3.960 0.005 0.000 0.248 261 G C 2.045 176.999 174.900 0.089 0.000 0.991 261 G CA 1.548 46.700 45.100 0.087 0.000 0.689 261 G HN 2.283 nan 8.290 nan 0.000 0.522 262 C N -0.409 118.969 119.300 0.130 0.000 2.437 262 C HA 0.524 4.987 4.460 0.005 0.000 0.283 262 C C 1.828 176.935 174.990 0.195 0.000 1.424 262 C CA 0.404 59.501 59.018 0.131 0.000 1.782 262 C CB -1.236 26.617 27.740 0.189 0.000 1.833 262 C HN 2.506 nan 8.230 nan 0.000 0.532 263 G N 0.184 109.094 108.800 0.183 0.000 2.692 263 G HA2 0.005 3.968 3.960 0.005 0.000 0.686 263 G HA3 0.005 3.968 3.960 0.005 0.000 0.686 263 G C -0.773 174.242 174.900 0.191 0.000 1.243 263 G CA -0.220 44.986 45.100 0.177 0.000 0.782 263 G HN 1.191 nan 8.290 nan 0.000 0.625 264 L N 2.422 123.704 121.223 0.099 0.000 2.490 264 L HA 0.594 4.937 4.340 0.005 0.000 0.274 264 L C 0.938 177.869 176.870 0.102 0.000 1.201 264 L CA -0.346 54.541 54.840 0.079 0.000 0.869 264 L CB 0.461 42.483 42.059 -0.062 0.000 1.123 264 L HN 0.809 nan 8.230 nan 0.000 0.484 265 M N 5.940 125.549 119.600 0.014 0.000 2.364 265 M HA 0.445 4.928 4.480 0.005 0.000 0.334 265 M C -1.743 174.534 176.300 -0.039 0.000 1.107 265 M CA -0.725 54.428 55.300 -0.245 0.000 0.988 265 M CB 1.733 33.858 32.600 -0.793 0.000 1.673 265 M HN 0.644 nan 8.290 nan 0.000 0.441 266 L N 3.400 124.596 121.223 -0.045 0.000 2.409 266 L HA 0.932 5.275 4.340 0.005 0.000 0.262 266 L C -0.838 175.900 176.870 -0.220 0.000 0.992 266 L CA -0.038 54.731 54.840 -0.119 0.000 0.817 266 L CB 2.418 44.502 42.059 0.042 0.000 1.350 266 L HN 0.776 nan 8.230 nan 0.000 0.411 267 G N 1.437 109.841 108.800 -0.659 0.000 2.571 267 G HA2 0.404 4.367 3.960 0.005 0.000 0.304 267 G HA3 0.404 4.367 3.960 0.005 0.000 0.304 267 G C -2.247 172.369 174.900 -0.474 0.000 1.314 267 G CA -0.381 44.333 45.100 -0.644 0.000 0.975 267 G HN 0.414 nan 8.290 nan 0.000 0.485 268 Y N 1.501 121.654 120.300 -0.245 0.000 2.383 268 Y HA 0.340 4.893 4.550 0.005 0.000 0.344 268 Y C 1.066 176.917 175.900 -0.082 0.000 0.986 268 Y CA -1.044 56.828 58.100 -0.380 0.000 1.175 268 Y CB 1.240 39.560 38.460 -0.235 0.000 1.152 268 Y HN 0.775 nan 8.280 nan 0.000 0.511 269 H N 2.259 121.312 119.070 -0.027 0.000 2.384 269 H HA -0.010 4.549 4.556 0.005 0.000 0.300 269 H C 1.621 176.843 175.328 -0.178 0.000 1.057 269 H CA 2.174 58.270 56.048 0.080 0.000 1.370 269 H CB 0.451 30.268 29.762 0.091 0.000 1.417 269 H HN 0.632 nan 8.280 nan 0.000 0.527 270 T N -2.200 112.099 114.554 -0.424 0.000 3.100 270 T HA 0.048 4.401 4.350 0.005 0.000 0.253 270 T C 0.194 174.591 174.700 -0.505 0.000 1.118 270 T CA -0.175 61.659 62.100 -0.443 0.000 1.058 270 T CB -0.271 68.452 68.868 -0.241 0.000 0.953 270 T HN 0.158 nan 8.240 nan 0.000 0.515 271 F N 1.154 120.532 119.950 -0.954 0.000 2.532 271 F HA 0.726 5.256 4.527 0.004 0.000 0.321 271 F C -0.077 175.436 175.800 -0.478 0.000 1.089 271 F CA -0.683 56.908 58.000 -0.682 0.000 0.926 271 F CB 1.728 40.300 39.000 -0.713 0.000 1.168 271 F HN 0.211 nan 8.300 nan 0.000 0.459 272 G N 3.801 111.747 108.800 -1.424 0.000 2.601 272 G HA2 0.433 4.396 3.960 0.005 0.000 0.291 272 G HA3 0.433 4.396 3.960 0.005 0.000 0.291 272 G C -2.139 172.198 174.900 -0.937 0.000 1.456 272 G CA -0.976 43.429 45.100 -1.159 0.000 0.804 272 G HN 0.582 nan 8.290 nan 0.000 0.499 273 Q N 0.721 120.136 119.800 -0.641 0.000 2.314 273 Q HA 0.355 4.698 4.340 0.005 0.000 0.258 273 Q C 0.120 175.934 176.000 -0.309 0.000 0.954 273 Q CA 0.105 55.658 55.803 -0.417 0.000 0.890 273 Q CB 1.155 29.653 28.738 -0.401 0.000 1.210 273 Q HN 0.385 nan 8.270 nan 0.000 0.410 274 K N 2.749 122.957 120.400 -0.320 0.000 2.379 274 K HA 0.272 4.595 4.320 0.005 0.000 0.284 274 K C -0.327 176.094 176.600 -0.299 0.000 1.044 274 K CA -0.006 56.004 56.287 -0.461 0.000 0.974 274 K CB 0.038 32.305 32.500 -0.389 0.000 0.962 274 K HN 0.501 nan 8.250 nan 0.000 0.474 275 I N -1.795 118.596 120.570 -0.300 0.000 3.343 275 I HA 0.419 4.592 4.170 0.005 0.000 0.315 275 I C -0.920 175.082 176.117 -0.190 0.000 1.153 275 I CA -0.956 60.229 61.300 -0.191 0.000 0.952 275 I CB 1.609 39.521 38.000 -0.146 0.000 1.287 275 I HN 0.333 nan 8.210 nan 0.000 0.472 276 D N 1.964 122.276 120.400 -0.146 0.000 2.256 276 D HA 0.425 5.067 4.640 0.005 0.000 0.246 276 D C -2.075 174.105 176.300 -0.201 0.000 1.042 276 D CA -2.061 51.844 54.000 -0.157 0.000 0.841 276 D CB 2.841 43.587 40.800 -0.091 0.000 1.223 276 D HN 0.373 nan 8.370 nan 0.000 0.470 277 P HA -0.058 nan 4.420 nan 0.000 0.225 277 P C 0.411 177.570 177.300 -0.235 0.000 1.148 277 P CA 0.760 63.514 63.100 -0.576 0.000 0.779 277 P CB 0.577 31.384 31.700 -1.488 0.000 0.780 278 D N -0.917 119.455 120.400 -0.046 0.000 2.348 278 D HA -0.008 4.635 4.640 0.005 0.000 0.211 278 D C 1.498 177.854 176.300 0.093 0.000 0.998 278 D CA 1.264 55.359 54.000 0.157 0.000 0.873 278 D CB 0.072 40.994 40.800 0.203 0.000 0.925 278 D HN 0.323 nan 8.370 nan 0.000 0.524 279 T N -2.136 112.434 114.554 0.027 0.000 3.043 279 T HA 0.198 4.551 4.350 0.005 0.000 0.272 279 T C 0.903 175.613 174.700 0.017 0.000 0.990 279 T CA -0.440 61.676 62.100 0.027 0.000 0.897 279 T CB 0.235 69.113 68.868 0.017 0.000 1.111 279 T HN 0.024 nan 8.240 nan 0.000 0.529 280 I N 2.619 123.188 120.570 -0.002 0.000 2.845 280 I HA 0.067 4.240 4.170 0.005 0.000 0.296 280 I C 0.136 176.271 176.117 0.031 0.000 1.216 280 I CA 0.082 61.385 61.300 0.004 0.000 1.438 280 I CB 0.403 38.387 38.000 -0.026 0.000 1.342 280 I HN 0.263 nan 8.210 nan 0.000 0.577 281 N N 6.374 125.103 118.700 0.047 0.000 2.401 281 N HA 0.158 4.901 4.740 0.005 0.000 0.255 281 N C 0.323 175.859 175.510 0.044 0.000 1.110 281 N CA -0.440 52.626 53.050 0.028 0.000 0.949 281 N CB 0.475 38.952 38.487 -0.016 0.000 1.110 281 N HN 0.556 nan 8.380 nan 0.000 0.490 282 R N 1.811 122.335 120.500 0.040 0.000 2.356 282 R HA 0.017 4.360 4.340 0.005 0.000 0.234 282 R C -0.196 176.150 176.300 0.077 0.000 0.929 282 R CA 0.150 56.288 56.100 0.064 0.000 1.084 282 R CB 0.143 30.470 30.300 0.046 0.000 1.105 282 R HN 0.636 nan 8.270 nan 0.000 0.515 283 E N 1.113 121.342 120.200 0.050 0.000 2.167 283 E HA 0.038 4.390 4.350 0.005 0.000 0.284 283 E C -1.127 175.532 176.600 0.098 0.000 1.016 283 E CA -0.515 55.924 56.400 0.065 0.000 0.817 283 E CB 0.608 30.317 29.700 0.015 0.000 1.080 283 E HN -0.076 nan 8.360 nan 0.000 0.397 284 F N 3.947 123.913 119.950 0.026 0.000 2.495 284 F HA 0.361 4.890 4.527 0.005 0.000 0.365 284 F C 1.228 177.045 175.800 0.028 0.000 1.090 284 F CA 1.489 59.516 58.000 0.045 0.000 1.235 284 F CB 0.849 39.878 39.000 0.049 0.000 1.119 284 F HN 0.711 nan 8.300 nan 0.000 0.562 285 G N 3.287 111.818 108.800 -0.448 0.000 2.195 285 G HA2 -0.277 3.686 3.960 0.005 0.000 0.224 285 G HA3 -0.277 3.686 3.960 0.005 0.000 0.224 285 G C 0.729 175.534 174.900 -0.157 0.000 0.990 285 G CA 0.311 45.274 45.100 -0.227 0.000 0.639 285 G HN 1.458 nan 8.290 nan 0.000 0.514 286 V N -2.337 117.447 119.914 -0.216 0.000 2.970 286 V HA 0.348 4.471 4.120 0.005 0.000 0.260 286 V C 1.075 176.903 176.094 -0.443 0.000 1.100 286 V CA 1.015 63.124 62.300 -0.318 0.000 1.122 286 V CB -0.786 30.798 31.823 -0.398 0.000 0.721 286 V HN 0.459 nan 8.190 nan 0.000 0.483 287 Y N 0.524 120.777 120.300 -0.079 0.000 2.377 287 Y HA 0.587 5.139 4.550 0.005 0.000 0.339 287 Y C -1.454 174.412 175.900 -0.055 0.000 1.011 287 Y CA -2.724 55.351 58.100 -0.043 0.000 1.093 287 Y CB 1.295 39.748 38.460 -0.011 0.000 1.201 287 Y HN -0.124 nan 8.280 nan 0.000 0.455 288 P HA -0.123 nan 4.420 nan 0.000 0.222 288 P C 0.295 177.642 177.300 0.079 0.000 1.147 288 P CA 1.319 64.463 63.100 0.073 0.000 0.790 288 P CB 0.406 32.145 31.700 0.065 0.000 0.780 289 E N 0.035 120.300 120.200 0.109 0.000 2.204 289 E HA -0.157 4.196 4.350 0.005 0.000 0.195 289 E C 1.620 178.296 176.600 0.126 0.000 0.990 289 E CA 0.924 57.390 56.400 0.110 0.000 0.821 289 E CB -0.803 28.969 29.700 0.120 0.000 0.750 289 E HN 0.254 nan 8.360 nan 0.000 0.477 290 D N 0.760 121.184 120.400 0.039 0.000 2.106 290 D HA -0.216 4.427 4.640 0.005 0.000 0.191 290 D C 1.861 178.172 176.300 0.019 0.000 0.997 290 D CA 1.433 55.344 54.000 -0.147 0.000 0.834 290 D CB -0.137 40.230 40.800 -0.723 0.000 0.956 290 D HN 0.312 nan 8.370 nan 0.000 0.448 291 E N -0.059 120.184 120.200 0.072 0.000 2.102 291 E HA -0.085 4.268 4.350 0.005 0.000 0.190 291 E C 2.010 178.771 176.600 0.268 0.000 0.971 291 E CA 0.863 57.470 56.400 0.344 0.000 0.821 291 E CB 0.162 30.072 29.700 0.349 0.000 0.777 291 E HN 0.215 nan 8.360 nan 0.000 0.460 292 S N 0.153 115.950 115.700 0.163 0.000 2.402 292 S HA -0.115 4.358 4.470 0.005 0.000 0.229 292 S C 1.589 176.249 174.600 0.100 0.000 1.021 292 S CA 1.272 59.541 58.200 0.114 0.000 0.974 292 S CB -0.554 62.691 63.200 0.074 0.000 0.800 292 S HN 0.287 nan 8.310 nan 0.000 0.484 293 N N 1.435 120.212 118.700 0.128 0.000 2.223 293 N HA 0.060 4.803 4.740 0.005 0.000 0.185 293 N C 1.686 177.286 175.510 0.149 0.000 1.016 293 N CA 1.350 54.463 53.050 0.105 0.000 0.863 293 N CB -0.357 38.233 38.487 0.172 0.000 0.983 293 N HN 0.394 nan 8.380 nan 0.000 0.429 294 L N 0.624 121.973 121.223 0.210 0.000 2.027 294 L HA -0.076 4.267 4.340 0.005 0.000 0.206 294 L C 2.320 179.185 176.870 -0.009 0.000 1.074 294 L CA 1.060 56.003 54.840 0.172 0.000 0.745 294 L CB -0.379 41.874 42.059 0.324 0.000 0.898 294 L HN 0.114 nan 8.230 nan 0.000 0.433 295 R N 0.230 120.718 120.500 -0.021 0.000 2.148 295 R HA -0.086 4.257 4.340 0.005 0.000 0.227 295 R C 2.396 178.642 176.300 -0.090 0.000 1.103 295 R CA 1.123 57.152 56.100 -0.118 0.000 0.983 295 R CB -0.405 29.874 30.300 -0.036 0.000 0.874 295 R HN 0.356 nan 8.270 nan 0.000 0.451 296 A N 0.670 123.468 122.820 -0.038 0.000 1.972 296 A HA -0.183 4.139 4.320 0.005 0.000 0.219 296 A C 1.881 179.413 177.584 -0.087 0.000 1.169 296 A CA 0.997 53.002 52.037 -0.054 0.000 0.635 296 A CB -0.477 18.512 19.000 -0.018 0.000 0.810 296 A HN 0.371 nan 8.150 nan 0.000 0.446 297 F N 0.377 120.157 119.950 -0.283 0.000 2.128 297 F HA -0.024 4.506 4.527 0.004 0.000 0.295 297 F C 1.877 177.569 175.800 -0.180 0.000 1.100 297 F CA 1.473 59.263 58.000 -0.351 0.000 1.260 297 F CB -0.192 38.249 39.000 -0.932 0.000 1.009 297 F HN 0.122 nan 8.300 nan 0.000 0.476 298 L N 0.724 121.888 121.223 -0.097 0.000 2.017 298 L HA -0.223 4.120 4.340 0.005 0.000 0.208 298 L C 2.602 179.310 176.870 -0.269 0.000 1.073 298 L CA 1.978 56.702 54.840 -0.194 0.000 0.745 298 L CB -1.147 40.742 42.059 -0.283 0.000 0.894 298 L HN 0.318 nan 8.230 nan 0.000 0.432 299 E N 0.218 120.273 120.200 -0.243 0.000 2.204 299 E HA -0.290 4.063 4.350 0.005 0.000 0.195 299 E C 1.863 178.286 176.600 -0.296 0.000 0.990 299 E CA 1.486 57.751 56.400 -0.225 0.000 0.821 299 E CB -0.111 29.486 29.700 -0.172 0.000 0.750 299 E HN 0.449 nan 8.360 nan 0.000 0.477 300 E N 0.090 120.035 120.200 -0.425 0.000 2.102 300 E HA -0.053 4.300 4.350 0.005 0.000 0.190 300 E C 0.974 177.083 176.600 -0.818 0.000 0.971 300 E CA 1.009 57.014 56.400 -0.660 0.000 0.821 300 E CB -0.046 29.138 29.700 -0.859 0.000 0.777 300 E HN 0.443 nan 8.360 nan 0.000 0.460 301 Y N -1.227 118.738 120.300 -0.558 0.000 2.483 301 Y HA 0.420 4.973 4.550 0.004 0.000 0.258 301 Y C 0.619 176.329 175.900 -0.316 0.000 1.083 301 Y CA 0.156 57.932 58.100 -0.540 0.000 1.283 301 Y CB 0.747 38.684 38.460 -0.871 0.000 1.178 301 Y HN -0.095 nan 8.280 nan 0.000 0.515 302 M N 1.426 120.932 119.600 -0.156 0.000 3.269 302 M HA 0.242 4.725 4.480 0.005 0.000 0.340 302 M C -2.277 173.968 176.300 -0.092 0.000 1.662 302 M CA -1.097 54.198 55.300 -0.008 0.000 0.547 302 M CB 1.453 34.061 32.600 0.013 0.000 1.449 302 M HN -0.177 nan 8.290 nan 0.000 0.459 303 P HA -0.065 nan 4.420 nan 0.000 0.222 303 P C 1.230 178.494 177.300 -0.060 0.000 1.147 303 P CA 1.315 64.357 63.100 -0.096 0.000 0.790 303 P CB 0.145 31.790 31.700 -0.091 0.000 0.780 304 G N -0.390 108.446 108.800 0.059 0.000 2.985 304 G HA2 0.175 4.138 3.960 0.005 0.000 0.209 304 G HA3 0.175 4.138 3.960 0.005 0.000 0.209 304 G C 1.171 176.004 174.900 -0.112 0.000 1.165 304 G CA 0.453 45.624 45.100 0.119 0.000 0.776 304 G HN 0.370 nan 8.290 nan 0.000 0.541 305 A N 0.112 122.615 122.820 -0.529 0.000 2.545 305 A HA 0.331 4.654 4.320 0.005 0.000 0.277 305 A C 0.843 178.210 177.584 -0.362 0.000 1.301 305 A CA -0.429 51.192 52.037 -0.694 0.000 0.935 305 A CB -0.343 17.898 19.000 -1.264 0.000 1.093 305 A HN 0.330 nan 8.150 nan 0.000 0.519 306 N N 0.348 118.902 118.700 -0.244 0.000 2.538 306 N HA 0.239 4.982 4.740 0.005 0.000 0.291 306 N C 0.696 176.175 175.510 -0.052 0.000 1.323 306 N CA 0.063 52.977 53.050 -0.227 0.000 0.934 306 N CB 0.189 38.552 38.487 -0.207 0.000 1.255 306 N HN 0.409 nan 8.380 nan 0.000 0.509 307 G N -0.018 108.809 108.800 0.045 0.000 2.531 307 G HA2 0.136 4.098 3.960 0.005 0.000 0.253 307 G HA3 0.136 4.098 3.960 0.005 0.000 0.253 307 G C -0.219 174.799 174.900 0.196 0.000 1.439 307 G CA -0.389 44.769 45.100 0.097 0.000 1.056 307 G HN 0.338 nan 8.290 nan 0.000 0.555 308 E N -0.753 119.525 120.200 0.130 0.000 2.442 308 E HA 0.046 4.399 4.350 0.005 0.000 0.262 308 E C -0.348 176.308 176.600 0.094 0.000 1.004 308 E CA -0.306 56.159 56.400 0.108 0.000 0.928 308 E CB 1.048 30.778 29.700 0.051 0.000 0.937 308 E HN 0.218 nan 8.360 nan 0.000 0.446 309 L N 3.744 124.979 121.223 0.019 0.000 2.418 309 L HA -0.001 4.342 4.340 0.005 0.000 0.274 309 L C 0.623 177.379 176.870 -0.190 0.000 1.135 309 L CA 0.790 55.483 54.840 -0.244 0.000 0.870 309 L CB 0.414 42.342 42.059 -0.218 0.000 1.154 309 L HN 0.454 nan 8.230 nan 0.000 0.462 310 K N 4.195 124.460 120.400 -0.225 0.000 2.242 310 K HA 0.200 4.523 4.320 0.005 0.000 0.200 310 K C 0.186 176.667 176.600 -0.199 0.000 1.050 310 K CA 0.242 56.441 56.287 -0.148 0.000 0.981 310 K CB 0.381 32.829 32.500 -0.087 0.000 0.795 310 K HN 0.603 nan 8.250 nan 0.000 0.477 311 R N -0.232 120.112 120.500 -0.260 0.000 2.644 311 R HA 0.266 4.609 4.340 0.005 0.000 0.257 311 R C -1.748 174.345 176.300 -0.346 0.000 1.082 311 R CA -0.467 55.463 56.100 -0.284 0.000 0.927 311 R CB 1.495 31.538 30.300 -0.429 0.000 1.258 311 R HN 0.155 nan 8.270 nan 0.000 0.459 312 G N 1.087 109.610 108.800 -0.461 0.000 2.498 312 G HA2 0.823 4.785 3.960 0.005 0.000 0.312 312 G HA3 0.823 4.785 3.960 0.005 0.000 0.312 312 G C -1.531 173.268 174.900 -0.168 0.000 1.230 312 G CA -0.298 44.329 45.100 -0.789 0.000 0.968 312 G HN 0.705 nan 8.290 nan 0.000 0.481 313 A N -0.375 122.471 122.820 0.043 0.000 2.556 313 A HA 0.794 5.116 4.320 0.005 0.000 0.294 313 A C -1.446 176.300 177.584 0.269 0.000 1.091 313 A CA -0.555 51.595 52.037 0.189 0.000 0.704 313 A CB 2.050 21.150 19.000 0.165 0.000 1.300 313 A HN 1.271 nan 8.150 nan 0.000 0.406 314 V N 0.576 120.650 119.914 0.267 0.000 2.443 314 V HA 0.546 4.669 4.120 0.005 0.000 0.293 314 V C -0.276 175.938 176.094 0.199 0.000 1.021 314 V CA -0.525 61.901 62.300 0.211 0.000 0.848 314 V CB 0.806 32.742 31.823 0.189 0.000 0.998 314 V HN 1.180 nan 8.190 nan 0.000 0.424 315 C N 6.155 125.481 119.300 0.043 0.000 2.973 315 C HA 0.856 5.319 4.460 0.005 0.000 0.329 315 C C -0.552 174.433 174.990 -0.007 0.000 1.327 315 C CA -0.594 58.413 59.018 -0.018 0.000 1.632 315 C CB 2.035 29.639 27.740 -0.228 0.000 2.098 315 C HN 0.892 nan 8.230 nan 0.000 0.469 316 M N 2.721 122.344 119.600 0.039 0.000 2.395 316 M HA 0.477 4.960 4.480 0.005 0.000 0.307 316 M C -1.599 174.825 176.300 0.207 0.000 1.091 316 M CA -0.362 54.961 55.300 0.039 0.000 0.919 316 M CB 1.841 34.450 32.600 0.014 0.000 1.662 316 M HN 0.569 nan 8.290 nan 0.000 0.440 317 Y N 0.432 120.767 120.300 0.060 0.000 2.419 317 Y HA 0.537 5.090 4.550 0.005 0.000 0.328 317 Y C 0.353 176.327 175.900 0.124 0.000 1.162 317 Y CA -1.508 56.641 58.100 0.083 0.000 1.174 317 Y CB 1.596 40.070 38.460 0.023 0.000 1.228 317 Y HN 0.477 nan 8.280 nan 0.000 0.473 318 T N 3.610 118.338 114.554 0.290 0.000 2.912 318 T HA 0.354 4.706 4.350 0.005 0.000 0.326 318 T C -0.375 174.439 174.700 0.191 0.000 1.080 318 T CA -0.967 61.260 62.100 0.211 0.000 1.000 318 T CB 0.206 69.166 68.868 0.153 0.000 1.008 318 T HN 0.302 nan 8.240 nan 0.000 0.473 319 K N 2.674 123.214 120.400 0.234 0.000 2.172 319 K HA 0.516 4.838 4.320 0.005 0.000 0.276 319 K C 0.870 177.544 176.600 0.123 0.000 1.013 319 K CA -0.692 55.695 56.287 0.166 0.000 0.913 319 K CB 1.072 33.669 32.500 0.161 0.000 1.055 319 K HN 0.638 nan 8.250 nan 0.000 0.461 320 T N -0.841 113.766 114.554 0.089 0.000 2.824 320 T HA 0.225 4.577 4.350 0.005 0.000 0.277 320 T C 1.510 176.246 174.700 0.059 0.000 0.975 320 T CA -0.815 61.326 62.100 0.068 0.000 0.966 320 T CB 0.563 69.473 68.868 0.070 0.000 1.054 320 T HN 0.432 nan 8.240 nan 0.000 0.533 321 L N 0.639 121.892 121.223 0.049 0.000 2.141 321 L HA -0.012 4.331 4.340 0.005 0.000 0.209 321 L C 2.096 178.979 176.870 0.023 0.000 1.094 321 L CA 1.533 56.396 54.840 0.038 0.000 0.763 321 L CB -0.518 41.562 42.059 0.034 0.000 0.908 321 L HN 0.823 nan 8.230 nan 0.000 0.437 322 D N -1.556 118.863 120.400 0.032 0.000 2.349 322 D HA -0.085 4.558 4.640 0.005 0.000 0.214 322 D C 0.570 176.788 176.300 -0.136 0.000 1.063 322 D CA -0.033 53.970 54.000 0.005 0.000 0.847 322 D CB -0.028 40.846 40.800 0.124 0.000 0.933 322 D HN 0.262 nan 8.370 nan 0.000 0.513 323 E N -0.556 119.613 120.200 -0.053 0.000 3.170 323 E HA -0.200 4.153 4.350 0.005 0.000 0.284 323 E C -0.406 176.208 176.600 0.024 0.000 0.967 323 E CA 0.627 57.015 56.400 -0.021 0.000 0.919 323 E CB -1.398 28.254 29.700 -0.080 0.000 1.469 323 E HN 0.584 nan 8.360 nan 0.000 0.444 324 H N -0.695 118.502 119.070 0.212 0.000 2.496 324 H HA 0.315 4.873 4.556 0.004 0.000 0.342 324 H C 0.780 176.234 175.328 0.209 0.000 1.170 324 H CA -0.419 55.764 56.048 0.224 0.000 1.274 324 H CB 0.468 30.339 29.762 0.182 0.000 1.538 324 H HN -0.143 nan 8.280 nan 0.000 0.542 325 F N 0.468 120.542 119.950 0.207 0.000 2.435 325 F HA 0.193 4.723 4.527 0.005 0.000 0.316 325 F C 1.038 176.704 175.800 -0.222 0.000 1.220 325 F CA -0.551 57.212 58.000 -0.394 0.000 1.241 325 F CB 0.003 38.382 39.000 -1.035 0.000 1.234 325 F HN 0.233 nan 8.300 nan 0.000 0.569 326 I N 2.652 123.087 120.570 -0.224 0.000 2.355 326 I HA 0.367 4.540 4.170 0.005 0.000 0.288 326 I C -0.821 175.194 176.117 -0.170 0.000 0.999 326 I CA -0.094 61.138 61.300 -0.115 0.000 1.163 326 I CB 0.960 38.895 38.000 -0.107 0.000 1.316 326 I HN 0.297 nan 8.210 nan 0.000 0.454 327 I N 5.872 126.420 120.570 -0.036 0.000 2.540 327 I HA 0.441 4.614 4.170 0.005 0.000 0.280 327 I C -1.187 174.950 176.117 0.034 0.000 1.083 327 I CA -0.188 61.100 61.300 -0.020 0.000 1.080 327 I CB 1.474 39.448 38.000 -0.044 0.000 1.205 327 I HN 0.477 nan 8.210 nan 0.000 0.459 328 D N 4.645 125.053 120.400 0.014 0.000 2.710 328 D HA 0.429 5.072 4.640 0.005 0.000 0.276 328 D C -1.057 175.255 176.300 0.019 0.000 1.267 328 D CA -0.421 53.590 54.000 0.019 0.000 0.772 328 D CB 2.065 42.871 40.800 0.010 0.000 1.299 328 D HN 0.192 nan 8.370 nan 0.000 0.421 329 L N 1.659 122.899 121.223 0.029 0.000 2.452 329 L HA 0.195 4.538 4.340 0.005 0.000 0.267 329 L C 0.979 177.894 176.870 0.075 0.000 1.188 329 L CA -0.468 54.406 54.840 0.056 0.000 0.821 329 L CB 0.388 42.480 42.059 0.055 0.000 1.102 329 L HN 0.418 nan 8.230 nan 0.000 0.470 330 H N 4.824 123.901 119.070 0.012 0.000 2.964 330 H HA 0.022 4.581 4.556 0.005 0.000 0.328 330 H C -1.724 173.600 175.328 -0.006 0.000 1.030 330 H CA -1.505 54.553 56.048 0.016 0.000 1.445 330 H CB 1.366 31.170 29.762 0.070 0.000 1.449 330 H HN 0.334 nan 8.280 nan 0.000 0.581 331 P HA -0.108 nan 4.420 nan 0.000 0.221 331 P C 0.440 177.793 177.300 0.088 0.000 1.145 331 P CA 1.287 64.425 63.100 0.062 0.000 0.795 331 P CB 0.376 32.062 31.700 -0.023 0.000 0.775 332 E N -2.096 118.226 120.200 0.203 0.000 2.460 332 E HA 0.032 4.385 4.350 0.005 0.000 0.200 332 E C 0.124 176.386 176.600 -0.563 0.000 1.011 332 E CA 0.172 56.425 56.400 -0.245 0.000 0.912 332 E CB 0.176 29.606 29.700 -0.450 0.000 0.953 332 E HN 0.433 nan 8.360 nan 0.000 0.494 333 H N 0.029 119.081 119.070 -0.030 0.000 3.092 333 H HA 0.105 4.664 4.556 0.005 0.000 0.308 333 H C 0.551 175.872 175.328 -0.013 0.000 1.047 333 H CA -0.318 55.665 56.048 -0.110 0.000 1.466 333 H CB 1.591 31.166 29.762 -0.313 0.000 1.597 333 H HN 0.023 nan 8.280 nan 0.000 0.512 334 S N 1.866 117.620 115.700 0.090 0.000 2.507 334 S HA -0.165 4.308 4.470 0.005 0.000 0.235 334 S C 1.160 175.797 174.600 0.061 0.000 0.988 334 S CA 0.821 59.061 58.200 0.067 0.000 0.944 334 S CB -0.119 63.106 63.200 0.041 0.000 0.762 334 S HN 0.606 nan 8.310 nan 0.000 0.526 335 N N 1.013 119.752 118.700 0.064 0.000 2.314 335 N HA 0.130 4.873 4.740 0.005 0.000 0.200 335 N C -0.452 175.072 175.510 0.024 0.000 1.135 335 N CA -0.172 52.901 53.050 0.038 0.000 0.835 335 N CB 0.091 38.597 38.487 0.031 0.000 0.989 335 N HN 0.337 nan 8.380 nan 0.000 0.478 336 V N 0.688 120.630 119.914 0.046 0.000 2.531 336 V HA 0.400 4.522 4.120 0.005 0.000 0.301 336 V C -0.529 175.604 176.094 0.065 0.000 1.034 336 V CA -0.954 61.366 62.300 0.034 0.000 0.865 336 V CB 2.142 33.972 31.823 0.011 0.000 0.995 336 V HN -0.090 nan 8.190 nan 0.000 0.424 337 V N 5.709 125.642 119.914 0.032 0.000 2.459 337 V HA 0.558 4.681 4.120 0.005 0.000 0.295 337 V C -0.389 175.715 176.094 0.017 0.000 1.029 337 V CA -0.590 61.726 62.300 0.027 0.000 0.874 337 V CB 1.872 33.701 31.823 0.011 0.000 0.985 337 V HN 0.575 nan 8.190 nan 0.000 0.438 338 I N 3.565 124.143 120.570 0.014 0.000 2.441 338 I HA 0.737 4.910 4.170 0.005 0.000 0.295 338 I C 0.232 176.354 176.117 0.008 0.000 0.994 338 I CA -0.680 60.621 61.300 0.001 0.000 1.144 338 I CB 1.643 39.627 38.000 -0.027 0.000 1.314 338 I HN 0.729 nan 8.210 nan 0.000 0.445 339 A N 5.205 128.051 122.820 0.043 0.000 2.410 339 A HA 0.903 5.226 4.320 0.005 0.000 0.289 339 A C -0.489 177.181 177.584 0.142 0.000 1.200 339 A CA -0.335 51.767 52.037 0.108 0.000 0.751 339 A CB 1.065 20.186 19.000 0.203 0.000 1.161 339 A HN 0.906 nan 8.150 nan 0.000 0.459 340 A N 0.888 123.618 122.820 -0.150 0.000 2.602 340 A HA 0.850 5.173 4.320 0.005 0.000 0.290 340 A C 0.626 177.943 177.584 -0.445 0.000 1.114 340 A CA -0.051 51.907 52.037 -0.132 0.000 0.683 340 A CB 0.580 19.559 19.000 -0.035 0.000 1.281 340 A HN 2.585 nan 8.150 nan 0.000 0.416 341 G N -0.976 107.719 108.800 -0.175 0.000 2.256 341 G HA2 -0.199 3.764 3.960 0.005 0.000 0.272 341 G HA3 -0.199 3.764 3.960 0.005 0.000 0.272 341 G C 0.163 174.953 174.900 -0.182 0.000 1.076 341 G CA 0.609 45.638 45.100 -0.120 0.000 0.882 341 G HN 0.967 nan 8.290 nan 0.000 0.497 342 F N 0.889 120.800 119.950 -0.066 0.000 2.771 342 F HA 0.195 4.725 4.527 0.004 0.000 0.299 342 F C 2.017 177.790 175.800 -0.045 0.000 1.177 342 F CA 1.042 58.880 58.000 -0.271 0.000 1.450 342 F CB 0.212 38.867 39.000 -0.574 0.000 1.114 342 F HN 0.353 nan 8.300 nan 0.000 0.587 343 S N -0.032 115.759 115.700 0.152 0.000 3.587 343 S HA -0.182 4.291 4.470 0.005 0.000 0.337 343 S C 1.461 176.060 174.600 -0.001 0.000 1.119 343 S CA 0.589 58.873 58.200 0.140 0.000 0.976 343 S CB -1.894 61.459 63.200 0.255 0.000 0.922 343 S HN 1.065 nan 8.310 nan 0.000 0.503 344 G N 0.549 109.190 108.800 -0.265 0.000 2.143 344 G HA2 -0.315 3.648 3.960 0.005 0.000 0.249 344 G HA3 -0.315 3.648 3.960 0.005 0.000 0.249 344 G C -0.135 174.647 174.900 -0.198 0.000 0.981 344 G CA 0.991 45.513 45.100 -0.963 0.000 0.665 344 G HN 1.659 nan 8.290 nan 0.000 0.528 345 H N -3.903 115.192 119.070 0.042 0.000 2.904 345 H HA 0.528 5.087 4.556 0.005 0.000 0.242 345 H C 1.548 177.173 175.328 0.494 0.000 1.193 345 H CA 0.497 56.693 56.048 0.247 0.000 0.946 345 H CB 0.214 30.169 29.762 0.322 0.000 2.135 345 H HN 0.314 nan 8.280 nan 0.000 0.652 346 G N -0.132 108.736 108.800 0.114 0.000 2.744 346 G HA2 -0.110 3.852 3.960 0.005 0.000 0.211 346 G HA3 -0.110 3.852 3.960 0.005 0.000 0.211 346 G C 0.964 175.847 174.900 -0.029 0.000 1.146 346 G CA 0.018 45.058 45.100 -0.099 0.000 0.787 346 G HN 0.373 nan 8.290 nan 0.000 0.534 347 F N 2.783 122.704 119.950 -0.048 0.000 2.134 347 F HA -0.067 4.463 4.527 0.004 0.000 0.299 347 F C 2.832 178.653 175.800 0.035 0.000 1.097 347 F CA 1.916 59.887 58.000 -0.049 0.000 1.264 347 F CB 0.098 39.060 39.000 -0.063 0.000 1.001 347 F HN 0.213 nan 8.300 nan 0.000 0.479 348 K N -0.801 119.636 120.400 0.062 0.000 2.211 348 K HA -0.221 4.102 4.320 0.005 0.000 0.204 348 K C 1.479 178.030 176.600 -0.081 0.000 1.047 348 K CA 2.020 58.279 56.287 -0.047 0.000 0.935 348 K CB -1.063 31.272 32.500 -0.274 0.000 0.728 348 K HN 0.306 nan 8.250 nan 0.000 0.452 349 F N 2.183 122.163 119.950 0.050 0.000 2.797 349 F HA 0.093 4.623 4.527 0.005 0.000 0.302 349 F C 2.305 177.971 175.800 -0.223 0.000 1.130 349 F CA 0.374 58.346 58.000 -0.047 0.000 1.387 349 F CB 0.127 39.139 39.000 0.019 0.000 1.107 349 F HN 0.139 nan 8.300 nan 0.000 0.577 350 S N -0.443 115.162 115.700 -0.159 0.000 2.399 350 S HA -0.209 4.264 4.470 0.005 0.000 0.231 350 S C 2.258 176.649 174.600 -0.348 0.000 1.022 350 S CA 1.207 59.199 58.200 -0.347 0.000 0.983 350 S CB -1.005 61.843 63.200 -0.586 0.000 0.803 350 S HN 0.419 nan 8.310 nan 0.000 0.480 351 S N 2.283 117.639 115.700 -0.573 0.000 2.356 351 S HA 0.029 4.501 4.470 0.005 0.000 0.223 351 S C 2.149 176.481 174.600 -0.447 0.000 1.032 351 S CA 1.025 58.773 58.200 -0.755 0.000 1.005 351 S CB -1.649 60.587 63.200 -1.605 0.000 0.867 351 S HN 0.651 nan 8.310 nan 0.000 0.449 352 G N 1.285 109.872 108.800 -0.357 0.000 2.402 352 G HA2 -0.082 3.881 3.960 0.005 0.000 0.216 352 G HA3 -0.082 3.881 3.960 0.005 0.000 0.216 352 G C 1.456 176.184 174.900 -0.287 0.000 1.162 352 G CA 0.898 45.851 45.100 -0.246 0.000 0.777 352 G HN 0.474 nan 8.290 nan 0.000 0.539 353 V N 1.673 121.448 119.914 -0.232 0.000 2.407 353 V HA -0.092 4.031 4.120 0.005 0.000 0.248 353 V C 3.144 179.105 176.094 -0.222 0.000 1.055 353 V CA 1.914 64.080 62.300 -0.223 0.000 1.049 353 V CB -1.060 30.634 31.823 -0.216 0.000 0.662 353 V HN 0.432 nan 8.190 nan 0.000 0.455 354 G N -0.576 108.071 108.800 -0.254 0.000 2.440 354 G HA2 -0.331 3.632 3.960 0.005 0.000 0.218 354 G HA3 -0.331 3.632 3.960 0.005 0.000 0.218 354 G C 1.524 176.311 174.900 -0.189 0.000 1.154 354 G CA 1.095 46.051 45.100 -0.240 0.000 0.767 354 G HN 0.589 nan 8.290 nan 0.000 0.552 355 E N -0.192 119.896 120.200 -0.186 0.000 2.051 355 E HA -0.107 4.245 4.350 0.005 0.000 0.192 355 E C 2.674 179.211 176.600 -0.105 0.000 0.991 355 E CA 1.160 57.489 56.400 -0.119 0.000 0.799 355 E CB -0.133 29.525 29.700 -0.068 0.000 0.748 355 E HN 0.225 nan 8.360 nan 0.000 0.449 356 V N 1.344 121.144 119.914 -0.191 0.000 2.287 356 V HA -0.291 3.831 4.120 0.005 0.000 0.248 356 V C 2.458 178.510 176.094 -0.070 0.000 1.053 356 V CA 1.716 63.933 62.300 -0.139 0.000 1.027 356 V CB -0.463 31.236 31.823 -0.208 0.000 0.646 356 V HN 0.364 nan 8.190 nan 0.000 0.447 357 L N -0.518 120.653 121.223 -0.086 0.000 2.083 357 L HA -0.156 4.187 4.340 0.005 0.000 0.209 357 L C 2.701 179.540 176.870 -0.052 0.000 1.083 357 L CA 1.697 56.502 54.840 -0.059 0.000 0.752 357 L CB -0.694 41.324 42.059 -0.069 0.000 0.899 357 L HN 0.341 nan 8.230 nan 0.000 0.433 358 S N -0.475 115.183 115.700 -0.069 0.000 2.359 358 S HA -0.243 4.230 4.470 0.005 0.000 0.224 358 S C 1.984 176.562 174.600 -0.036 0.000 1.035 358 S CA 1.530 59.693 58.200 -0.061 0.000 1.018 358 S CB -0.050 63.101 63.200 -0.082 0.000 0.876 358 S HN 0.443 nan 8.310 nan 0.000 0.448 359 Q N 0.195 119.981 119.800 -0.023 0.000 2.050 359 Q HA -0.030 4.313 4.340 0.005 0.000 0.202 359 Q C 2.319 178.320 176.000 0.001 0.000 0.980 359 Q CA 1.457 57.258 55.803 -0.002 0.000 0.840 359 Q CB -0.298 28.455 28.738 0.025 0.000 0.898 359 Q HN 0.495 nan 8.270 nan 0.000 0.424 360 L N 0.122 121.346 121.223 0.000 0.000 2.083 360 L HA -0.196 4.147 4.340 0.005 0.000 0.209 360 L C 2.484 179.357 176.870 0.005 0.000 1.083 360 L CA 0.994 55.838 54.840 0.006 0.000 0.752 360 L CB -0.549 41.515 42.059 0.007 0.000 0.899 360 L HN 0.231 nan 8.230 nan 0.000 0.433 361 A N -0.161 122.657 122.820 -0.004 0.000 1.930 361 A HA -0.105 4.218 4.320 0.005 0.000 0.217 361 A C 2.184 179.769 177.584 0.001 0.000 1.175 361 A CA 1.305 53.341 52.037 -0.002 0.000 0.627 361 A CB -0.476 18.516 19.000 -0.013 0.000 0.815 361 A HN 0.380 nan 8.150 nan 0.000 0.443 362 L N -0.951 120.269 121.223 -0.003 0.000 2.307 362 L HA -0.003 4.340 4.340 0.005 0.000 0.211 362 L C 2.390 179.262 176.870 0.004 0.000 1.099 362 L CA 1.581 56.420 54.840 -0.001 0.000 0.816 362 L CB -0.060 41.993 42.059 -0.009 0.000 0.952 362 L HN 0.633 nan 8.230 nan 0.000 0.455 363 T N -5.945 108.612 114.554 0.005 0.000 2.986 363 T HA 0.265 4.618 4.350 0.005 0.000 0.264 363 T C 1.395 176.100 174.700 0.010 0.000 0.964 363 T CA 0.523 62.627 62.100 0.006 0.000 0.895 363 T CB 1.023 69.894 68.868 0.004 0.000 1.163 363 T HN 0.285 nan 8.240 nan 0.000 0.517 364 G N 1.438 110.245 108.800 0.012 0.000 2.184 364 G HA2 -0.235 3.728 3.960 0.005 0.000 0.264 364 G HA3 -0.235 3.728 3.960 0.005 0.000 0.264 364 G C -0.084 174.825 174.900 0.015 0.000 0.975 364 G CA 0.649 45.759 45.100 0.015 0.000 0.642 364 G HN 0.781 nan 8.290 nan 0.000 0.536 365 K N -1.255 119.153 120.400 0.014 0.000 2.495 365 K HA 0.751 5.074 4.320 0.005 0.000 0.268 365 K C -0.806 175.809 176.600 0.025 0.000 1.008 365 K CA -0.261 56.036 56.287 0.017 0.000 0.882 365 K CB 2.176 34.683 32.500 0.011 0.000 1.443 365 K HN 0.154 nan 8.250 nan 0.000 0.447 366 T N -0.501 114.076 114.554 0.037 0.000 2.903 366 T HA 0.129 4.481 4.350 0.005 0.000 0.299 366 T C 0.291 175.027 174.700 0.061 0.000 1.093 366 T CA -0.593 61.548 62.100 0.069 0.000 1.002 366 T CB 1.363 70.293 68.868 0.103 0.000 1.127 366 T HN 0.740 nan 8.240 nan 0.000 0.488 367 E N 1.461 121.693 120.200 0.054 0.000 2.274 367 E HA -0.064 4.289 4.350 0.005 0.000 0.194 367 E C -0.179 176.380 176.600 -0.069 0.000 0.996 367 E CA 0.725 57.105 56.400 -0.033 0.000 0.840 367 E CB -0.288 29.353 29.700 -0.099 0.000 0.772 367 E HN 0.671 nan 8.360 nan 0.000 0.491 368 H N 1.014 120.078 119.070 -0.010 0.000 2.615 368 H HA 0.147 4.706 4.556 0.005 0.000 0.363 368 H C -0.510 174.809 175.328 -0.014 0.000 1.148 368 H CA -0.080 55.964 56.048 -0.006 0.000 1.401 368 H CB 0.676 30.443 29.762 0.008 0.000 1.461 368 H HN 0.005 nan 8.280 nan 0.000 0.588 369 D N 2.220 122.673 120.400 0.089 0.000 2.339 369 D HA 0.054 4.697 4.640 0.005 0.000 0.241 369 D C 0.302 176.588 176.300 -0.023 0.000 1.183 369 D CA -0.296 53.706 54.000 0.003 0.000 0.859 369 D CB 0.127 40.901 40.800 -0.044 0.000 1.067 369 D HN 0.620 nan 8.370 nan 0.000 0.484 370 I N 0.914 121.470 120.570 -0.023 0.000 3.833 370 I HA 0.157 4.330 4.170 0.005 0.000 0.328 370 I C 1.369 177.388 176.117 -0.164 0.000 1.554 370 I CA -0.484 60.817 61.300 0.002 0.000 1.116 370 I CB 0.268 38.384 38.000 0.193 0.000 1.182 370 I HN 0.141 nan 8.210 nan 0.000 0.459 371 S N 2.632 118.196 115.700 -0.227 0.000 2.383 371 S HA -0.202 4.271 4.470 0.005 0.000 0.229 371 S C 1.915 176.326 174.600 -0.316 0.000 1.030 371 S CA 1.438 59.512 58.200 -0.209 0.000 1.002 371 S CB -0.829 62.269 63.200 -0.171 0.000 0.829 371 S HN 0.780 nan 8.310 nan 0.000 0.467 372 I N -2.916 117.304 120.570 -0.583 0.000 3.176 372 I HA 0.209 4.382 4.170 0.005 0.000 0.275 372 I C 0.734 176.479 176.117 -0.619 0.000 1.298 372 I CA 0.682 61.572 61.300 -0.684 0.000 1.445 372 I CB -0.518 36.927 38.000 -0.925 0.000 1.075 372 I HN 0.062 nan 8.210 nan 0.000 0.482 373 F N 1.063 120.885 119.950 -0.212 0.000 2.641 373 F HA 0.335 4.864 4.527 0.004 0.000 0.302 373 F C 1.462 177.202 175.800 -0.099 0.000 1.098 373 F CA -0.952 56.957 58.000 -0.152 0.000 1.318 373 F CB -0.728 38.186 39.000 -0.143 0.000 1.035 373 F HN -0.035 nan 8.300 nan 0.000 0.551 374 S N 1.115 116.824 115.700 0.015 0.000 2.552 374 S HA 0.031 4.504 4.470 0.005 0.000 0.289 374 S C 1.502 176.103 174.600 0.003 0.000 1.304 374 S CA -0.331 57.869 58.200 -0.001 0.000 1.063 374 S CB 0.361 63.537 63.200 -0.039 0.000 0.848 374 S HN 0.438 nan 8.310 nan 0.000 0.499 375 I N 4.066 124.631 120.570 -0.009 0.000 3.111 375 I HA -0.034 4.139 4.170 0.005 0.000 0.272 375 I C 1.030 177.128 176.117 -0.033 0.000 1.268 375 I CA 0.928 62.211 61.300 -0.028 0.000 1.467 375 I CB -0.116 37.850 38.000 -0.056 0.000 1.087 375 I HN 0.724 nan 8.210 nan 0.000 0.467 376 N N 0.621 119.304 118.700 -0.029 0.000 2.280 376 N HA 0.031 4.774 4.740 0.005 0.000 0.192 376 N C 0.040 175.536 175.510 -0.023 0.000 1.109 376 N CA -0.301 52.733 53.050 -0.028 0.000 0.855 376 N CB 0.155 38.626 38.487 -0.027 0.000 0.974 376 N HN 0.319 nan 8.380 nan 0.000 0.482 377 R N 0.941 121.428 120.500 -0.021 0.000 2.543 377 R HA 0.213 4.556 4.340 0.005 0.000 0.277 377 R C -1.996 174.298 176.300 -0.009 0.000 1.074 377 R CA -1.159 54.929 56.100 -0.020 0.000 1.076 377 R CB 0.207 30.492 30.300 -0.025 0.000 0.993 377 R HN -0.115 nan 8.270 nan 0.000 0.459 378 P HA -0.091 nan 4.420 nan 0.000 0.221 378 P C 0.865 178.170 177.300 0.008 0.000 1.150 378 P CA 1.505 64.604 63.100 -0.002 0.000 0.800 378 P CB 0.069 31.767 31.700 -0.003 0.000 0.787 379 A N -0.931 121.899 122.820 0.017 0.000 2.168 379 A HA -0.069 4.254 4.320 0.005 0.000 0.215 379 A C 1.932 179.537 177.584 0.035 0.000 1.152 379 A CA 0.707 52.762 52.037 0.031 0.000 0.716 379 A CB -1.303 17.728 19.000 0.051 0.000 0.794 379 A HN 0.068 nan 8.150 nan 0.000 0.465 380 L N -0.926 120.315 121.223 0.029 0.000 2.141 380 L HA -0.011 4.332 4.340 0.005 0.000 0.209 380 L C 1.404 178.285 176.870 0.017 0.000 1.094 380 L CA 1.827 56.683 54.840 0.026 0.000 0.763 380 L CB -0.699 41.370 42.059 0.016 0.000 0.908 380 L HN 0.599 nan 8.230 nan 0.000 0.437 381 K N 0.331 120.738 120.400 0.012 0.000 3.117 381 K HA -0.203 4.119 4.320 0.005 0.000 0.269 381 K C 0.231 176.833 176.600 0.002 0.000 1.098 381 K CA 0.572 56.863 56.287 0.008 0.000 0.785 381 K CB -0.793 31.713 32.500 0.011 0.000 1.242 381 K HN 0.402 nan 8.250 nan 0.000 0.491 382 E N 1.047 121.245 120.200 -0.003 0.000 2.280 382 E HA 0.523 4.875 4.350 0.005 0.000 0.264 382 E C -0.390 176.202 176.600 -0.015 0.000 1.064 382 E CA 0.482 56.875 56.400 -0.012 0.000 0.900 382 E CB 1.556 31.243 29.700 -0.022 0.000 1.123 382 E HN 0.407 nan 8.360 nan 0.000 0.418 383 S N 1.262 116.951 115.700 -0.020 0.000 2.694 383 S HA 0.398 4.870 4.470 0.005 0.000 0.273 383 S C -0.526 174.060 174.600 -0.023 0.000 1.180 383 S CA -0.928 57.260 58.200 -0.019 0.000 0.864 383 S CB 0.062 63.257 63.200 -0.008 0.000 1.198 383 S HN 0.403 nan 8.310 nan 0.000 0.499 384 L N 1.391 122.607 121.223 -0.012 0.000 2.418 384 L HA 0.549 4.892 4.340 0.005 0.000 0.265 384 L C 0.764 177.644 176.870 0.016 0.000 1.143 384 L CA -0.671 54.172 54.840 0.004 0.000 0.809 384 L CB 0.600 42.670 42.059 0.019 0.000 1.124 384 L HN 0.771 nan 8.230 nan 0.000 0.456 385 Q N 0.000 119.818 119.800 0.030 0.000 2.315 385 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 385 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 385 Q CB 0.000 28.766 28.738 0.046 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481