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 3tmn_1_E DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.102 176.117 -0.026 0.000 1.063 1 I CA 0.000 61.232 61.300 -0.114 0.000 1.566 1 I CB 0.000 37.769 38.000 -0.384 0.000 1.214 2 T N 5.955 120.490 114.554 -0.032 0.000 2.744 2 T HA 0.835 5.185 4.350 -0.000 0.000 0.291 2 T C 0.152 174.852 174.700 -0.001 0.000 0.957 2 T CA 0.221 62.320 62.100 -0.001 0.000 1.002 2 T CB 1.151 70.016 68.868 -0.005 0.000 0.919 2 T HN 1.042 nan 8.240 nan 0.000 0.468 3 G N 1.430 110.246 108.800 0.026 0.000 2.494 3 G HA2 0.484 4.444 3.960 -0.000 0.000 0.308 3 G HA3 0.484 4.444 3.960 -0.000 0.000 0.308 3 G C -1.058 173.887 174.900 0.075 0.000 1.263 3 G CA -0.559 44.560 45.100 0.032 0.000 0.840 3 G HN 0.561 nan 8.290 nan 0.000 0.479 4 T N 0.779 115.406 114.554 0.122 0.000 2.771 4 T HA 0.542 4.892 4.350 -0.000 0.000 0.291 4 T C 0.453 175.257 174.700 0.174 0.000 0.954 4 T CA -0.063 62.129 62.100 0.152 0.000 1.045 4 T CB 0.206 69.188 68.868 0.190 0.000 0.917 4 T HN 0.543 nan 8.240 nan 0.000 0.484 5 S N 3.937 119.709 115.700 0.121 0.000 2.533 5 S HA 0.454 4.924 4.470 -0.000 0.000 0.282 5 S C 0.640 175.317 174.600 0.128 0.000 1.304 5 S CA -0.530 57.738 58.200 0.113 0.000 1.063 5 S CB 0.500 63.739 63.200 0.064 0.000 0.881 5 S HN 0.962 nan 8.310 nan 0.000 0.493 6 T N -0.989 113.655 114.554 0.150 0.000 2.681 6 T HA 0.701 5.051 4.350 -0.000 0.000 0.296 6 T C -1.009 173.756 174.700 0.108 0.000 1.157 6 T CA -0.794 61.386 62.100 0.135 0.000 1.025 6 T CB 0.855 69.837 68.868 0.188 0.000 1.441 6 T HN 0.282 nan 8.240 nan 0.000 0.504 7 V N 0.561 120.520 119.914 0.075 0.000 2.531 7 V HA 0.779 4.898 4.120 -0.000 0.000 0.301 7 V C 0.682 176.798 176.094 0.035 0.000 1.034 7 V CA -0.263 62.069 62.300 0.053 0.000 0.865 7 V CB 1.316 33.160 31.823 0.034 0.000 0.995 7 V HN 1.338 nan 8.190 nan 0.000 0.424 8 G N 2.185 111.017 108.800 0.052 0.000 2.705 8 G HA2 0.724 4.684 3.960 -0.000 0.000 0.299 8 G HA3 0.724 4.684 3.960 -0.000 0.000 0.299 8 G C -1.277 173.646 174.900 0.038 0.000 1.315 8 G CA -0.709 44.432 45.100 0.069 0.000 1.045 8 G HN 0.722 nan 8.290 nan 0.000 0.517 9 V N -0.952 118.984 119.914 0.037 0.000 2.876 9 V HA 0.958 5.078 4.120 -0.000 0.000 0.312 9 V C 0.172 176.076 176.094 -0.318 0.000 1.085 9 V CA 0.517 62.772 62.300 -0.075 0.000 0.945 9 V CB 1.811 33.651 31.823 0.027 0.000 1.017 9 V HN 1.510 nan 8.190 nan 0.000 0.428 10 G N 4.235 112.737 108.800 -0.497 0.000 2.663 10 G HA2 0.677 4.637 3.960 -0.000 0.000 0.299 10 G HA3 0.677 4.637 3.960 -0.000 0.000 0.299 10 G C -1.823 172.752 174.900 -0.541 0.000 1.372 10 G CA -1.001 43.629 45.100 -0.784 0.000 0.781 10 G HN 0.831 nan 8.290 nan 0.000 0.491 11 R N -0.797 119.493 120.500 -0.349 0.000 2.621 11 R HA 0.628 4.968 4.340 -0.000 0.000 0.292 11 R C 0.503 176.724 176.300 -0.132 0.000 0.969 11 R CA -0.017 56.025 56.100 -0.097 0.000 0.887 11 R CB 1.669 32.058 30.300 0.149 0.000 1.180 11 R HN 0.880 nan 8.270 nan 0.000 0.450 12 G N 0.817 109.528 108.800 -0.148 0.000 2.543 12 G HA2 0.175 4.135 3.960 -0.000 0.000 0.290 12 G HA3 0.175 4.135 3.960 -0.000 0.000 0.290 12 G C 0.715 175.573 174.900 -0.071 0.000 1.310 12 G CA -0.605 44.397 45.100 -0.163 0.000 1.025 12 G HN 0.434 nan 8.290 nan 0.000 0.502 13 V N -0.194 119.686 119.914 -0.057 0.000 2.324 13 V HA -0.152 3.968 4.120 -0.000 0.000 0.250 13 V C 2.693 178.799 176.094 0.019 0.000 1.060 13 V CA 1.377 63.675 62.300 -0.004 0.000 1.042 13 V CB -0.517 31.311 31.823 0.008 0.000 0.650 13 V HN 0.391 nan 8.190 nan 0.000 0.450 14 L N 0.328 121.561 121.223 0.017 0.000 2.599 14 L HA 0.292 4.632 4.340 -0.000 0.000 0.230 14 L C 1.779 178.659 176.870 0.016 0.000 1.141 14 L CA 1.431 56.285 54.840 0.022 0.000 0.877 14 L CB -0.660 41.416 42.059 0.029 0.000 1.009 14 L HN 0.488 nan 8.230 nan 0.000 0.447 15 G N -0.996 107.811 108.800 0.012 0.000 2.157 15 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.239 15 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.239 15 G C -0.062 174.849 174.900 0.019 0.000 0.982 15 G CA 0.208 45.324 45.100 0.026 0.000 0.650 15 G HN 0.468 nan 8.290 nan 0.000 0.527 16 D N 0.260 120.651 120.400 -0.014 0.000 2.302 16 D HA 0.422 5.062 4.640 -0.000 0.000 0.248 16 D C 0.199 176.462 176.300 -0.061 0.000 1.094 16 D CA -0.317 53.660 54.000 -0.038 0.000 0.897 16 D CB 1.186 41.946 40.800 -0.067 0.000 1.200 16 D HN 0.419 nan 8.370 nan 0.000 0.429 17 Q N 0.950 120.731 119.800 -0.033 0.000 2.256 17 Q HA 0.310 4.650 4.340 -0.000 0.000 0.254 17 Q C -0.697 175.230 176.000 -0.121 0.000 0.916 17 Q CA -0.650 55.141 55.803 -0.020 0.000 0.932 17 Q CB 0.819 29.613 28.738 0.093 0.000 1.207 17 Q HN 0.566 nan 8.270 nan 0.000 0.426 18 K N 2.019 122.306 120.400 -0.190 0.000 2.536 18 K HA 0.487 4.807 4.320 -0.000 0.000 0.269 18 K C -1.089 175.417 176.600 -0.156 0.000 0.965 18 K CA -1.082 55.052 56.287 -0.254 0.000 0.860 18 K CB 1.103 33.237 32.500 -0.611 0.000 1.423 18 K HN 0.388 nan 8.250 nan 0.000 0.438 19 N N 1.738 120.408 118.700 -0.049 0.000 2.498 19 N HA 0.453 5.193 4.740 -0.000 0.000 0.287 19 N C -0.296 175.247 175.510 0.055 0.000 1.097 19 N CA -0.448 52.605 53.050 0.006 0.000 0.973 19 N CB 1.191 39.702 38.487 0.039 0.000 1.153 19 N HN 0.587 nan 8.380 nan 0.000 0.472 20 I N -1.617 118.957 120.570 0.007 0.000 2.828 20 I HA 0.480 4.650 4.170 -0.000 0.000 0.302 20 I C -0.624 175.511 176.117 0.030 0.000 1.101 20 I CA -1.090 60.228 61.300 0.030 0.000 1.031 20 I CB 1.970 39.942 38.000 -0.046 0.000 1.231 20 I HN 0.151 nan 8.210 nan 0.000 0.427 21 N N 2.711 121.436 118.700 0.041 0.000 2.430 21 N HA 0.423 5.163 4.740 -0.000 0.000 0.265 21 N C -0.325 175.263 175.510 0.131 0.000 1.100 21 N CA -0.058 53.022 53.050 0.051 0.000 0.961 21 N CB 1.224 39.695 38.487 -0.026 0.000 1.075 21 N HN 0.800 nan 8.380 nan 0.000 0.478 22 T N -1.281 113.348 114.554 0.126 0.000 2.910 22 T HA 0.584 4.934 4.350 -0.000 0.000 0.287 22 T C -0.335 174.500 174.700 0.226 0.000 1.050 22 T CA -0.784 61.424 62.100 0.181 0.000 1.011 22 T CB 1.746 70.769 68.868 0.258 0.000 1.195 22 T HN 0.148 nan 8.240 nan 0.000 0.540 23 T N 1.537 116.272 114.554 0.301 0.000 2.848 23 T HA 0.475 4.825 4.350 -0.000 0.000 0.285 23 T C -1.948 172.991 174.700 0.399 0.000 0.995 23 T CA -0.449 61.828 62.100 0.295 0.000 0.970 23 T CB 0.867 69.862 68.868 0.213 0.000 0.976 23 T HN 0.629 nan 8.240 nan 0.000 0.441 24 Y N 2.326 122.714 120.300 0.147 0.000 2.331 24 Y HA 0.623 5.173 4.550 -0.000 0.000 0.338 24 Y C -0.128 175.772 175.900 0.001 0.000 0.976 24 Y CA -0.868 57.207 58.100 -0.042 0.000 1.137 24 Y CB 1.354 39.721 38.460 -0.156 0.000 1.172 24 Y HN 0.568 nan 8.280 nan 0.000 0.478 25 S N 5.122 120.534 115.700 -0.479 0.000 2.397 25 S HA 0.316 4.786 4.470 -0.000 0.000 0.190 25 S C 0.244 174.637 174.600 -0.344 0.000 1.100 25 S CA 0.366 58.321 58.200 -0.410 0.000 1.150 25 S CB -0.147 63.005 63.200 -0.079 0.000 1.302 25 S HN 1.264 nan 8.310 nan 0.000 0.417 26 T N 2.749 116.855 114.554 -0.746 0.000 12.892 26 T HA -0.285 4.065 4.350 -0.000 0.000 0.418 26 T C 0.059 174.483 174.700 -0.461 0.000 1.450 26 T CA 1.814 63.637 62.100 -0.461 0.000 2.382 26 T CB -1.916 66.804 68.868 -0.247 0.000 2.816 26 T HN 0.641 nan 8.240 nan 0.000 0.702 27 Y N -0.155 119.985 120.300 -0.267 0.000 2.596 27 Y HA 0.673 5.223 4.550 -0.000 0.000 0.326 27 Y C -0.022 175.662 175.900 -0.360 0.000 1.167 27 Y CA -0.949 56.974 58.100 -0.295 0.000 1.246 27 Y CB 0.944 39.091 38.460 -0.521 0.000 1.347 27 Y HN 0.330 nan 8.280 nan 0.000 0.515 28 Y N 0.639 121.002 120.300 0.106 0.000 2.335 28 Y HA 0.334 4.884 4.550 -0.000 0.000 0.339 28 Y C -1.070 174.839 175.900 0.014 0.000 0.987 28 Y CA -0.764 57.446 58.100 0.183 0.000 1.140 28 Y CB 0.388 38.984 38.460 0.226 0.000 1.173 28 Y HN 0.357 nan 8.280 nan 0.000 0.486 29 Y N 2.387 122.913 120.300 0.377 0.000 2.419 29 Y HA 0.374 4.924 4.550 -0.000 0.000 0.328 29 Y C 0.065 176.048 175.900 0.138 0.000 1.162 29 Y CA -1.145 57.108 58.100 0.254 0.000 1.174 29 Y CB 1.003 39.550 38.460 0.145 0.000 1.228 29 Y HN 0.402 nan 8.280 nan 0.000 0.473 30 L N 3.421 124.739 121.223 0.159 0.000 2.384 30 L HA 0.181 4.520 4.340 -0.000 0.000 0.258 30 L C -0.274 176.452 176.870 -0.240 0.000 1.266 30 L CA 0.297 54.914 54.840 -0.372 0.000 1.162 30 L CB -0.416 41.246 42.059 -0.661 0.000 1.375 30 L HN 0.578 nan 8.230 nan 0.000 0.420 31 Q N 1.843 121.617 119.800 -0.043 0.000 2.275 31 Q HA 0.192 4.532 4.340 -0.000 0.000 0.266 31 Q C -1.517 174.451 176.000 -0.054 0.000 1.002 31 Q CA -0.707 55.033 55.803 -0.106 0.000 0.761 31 Q CB 2.334 31.033 28.738 -0.065 0.000 1.255 31 Q HN 0.259 nan 8.270 nan 0.000 0.446 32 D N 3.128 123.445 120.400 -0.138 0.000 2.373 32 D HA 0.212 4.852 4.640 -0.000 0.000 0.227 32 D C -0.288 175.864 176.300 -0.246 0.000 1.091 32 D CA -0.241 53.668 54.000 -0.150 0.000 0.840 32 D CB 0.918 41.560 40.800 -0.262 0.000 1.060 32 D HN 0.674 nan 8.370 nan 0.000 0.502 33 N N 1.137 119.752 118.700 -0.143 0.000 2.398 33 N HA -0.050 4.690 4.740 -0.000 0.000 0.188 33 N C 1.384 176.825 175.510 -0.115 0.000 1.122 33 N CA 0.484 53.461 53.050 -0.122 0.000 0.866 33 N CB 0.469 38.928 38.487 -0.046 0.000 0.970 33 N HN 0.464 nan 8.380 nan 0.000 0.462 34 T N -1.873 112.600 114.554 -0.136 0.000 3.113 34 T HA 0.134 4.484 4.350 -0.000 0.000 0.256 34 T C 0.650 175.233 174.700 -0.196 0.000 1.131 34 T CA 0.123 62.148 62.100 -0.126 0.000 1.074 34 T CB 0.113 68.922 68.868 -0.098 0.000 0.944 34 T HN -0.002 nan 8.240 nan 0.000 0.516 35 R N 0.991 121.292 120.500 -0.333 0.000 2.371 35 R HA 0.558 4.898 4.340 -0.000 0.000 0.312 35 R C 1.115 177.061 176.300 -0.590 0.000 0.980 35 R CA -0.181 55.532 56.100 -0.646 0.000 0.867 35 R CB 1.335 30.987 30.300 -1.081 0.000 1.163 35 R HN 0.343 nan 8.270 nan 0.000 0.492 36 G N 2.707 111.317 108.800 -0.318 0.000 2.614 36 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.303 36 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.303 36 G C 0.103 174.963 174.900 -0.067 0.000 1.270 36 G CA 0.424 45.474 45.100 -0.083 0.000 0.988 36 G HN 0.637 nan 8.290 nan 0.000 0.551 37 D N 2.971 123.364 120.400 -0.011 0.000 2.323 37 D HA 0.446 5.086 4.640 -0.000 0.000 0.239 37 D C 1.245 177.613 176.300 0.114 0.000 1.129 37 D CA 1.858 55.891 54.000 0.055 0.000 0.865 37 D CB -0.364 40.489 40.800 0.089 0.000 0.913 37 D HN 1.677 nan 8.370 nan 0.000 0.517 38 G N 0.361 109.126 108.800 -0.058 0.000 2.587 38 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 38 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 38 G C -0.881 173.840 174.900 -0.299 0.000 1.236 38 G CA -0.985 43.941 45.100 -0.291 0.000 0.820 38 G HN 0.135 nan 8.290 nan 0.000 0.645 39 I N 0.501 120.770 120.570 -0.501 0.000 2.436 39 I HA 0.584 4.754 4.170 -0.000 0.000 0.289 39 I C -0.670 175.239 176.117 -0.346 0.000 1.010 39 I CA -0.649 60.508 61.300 -0.238 0.000 1.098 39 I CB 1.560 39.412 38.000 -0.246 0.000 1.266 39 I HN 0.334 nan 8.210 nan 0.000 0.434 40 F N 3.288 123.358 119.950 0.199 0.000 2.477 40 F HA 0.467 4.994 4.527 -0.000 0.000 0.335 40 F C 0.188 176.084 175.800 0.160 0.000 1.130 40 F CA -0.619 57.461 58.000 0.133 0.000 0.948 40 F CB 2.194 41.283 39.000 0.148 0.000 1.154 40 F HN 0.218 nan 8.300 nan 0.000 0.439 41 T N 2.947 117.584 114.554 0.139 0.000 2.792 41 T HA 0.517 4.867 4.350 -0.000 0.000 0.280 41 T C -1.118 173.631 174.700 0.081 0.000 0.990 41 T CA -0.626 61.574 62.100 0.166 0.000 0.960 41 T CB 0.615 69.507 68.868 0.040 0.000 0.939 41 T HN 0.286 nan 8.240 nan 0.000 0.439 42 Y N 0.861 121.336 120.300 0.292 0.000 2.509 42 Y HA 0.463 5.013 4.550 -0.000 0.000 0.341 42 Y C 0.290 176.418 175.900 0.381 0.000 1.038 42 Y CA -1.207 57.078 58.100 0.308 0.000 1.089 42 Y CB 1.278 39.855 38.460 0.194 0.000 1.241 42 Y HN 0.461 nan 8.280 nan 0.000 0.468 43 D N 1.152 121.840 120.400 0.480 0.000 2.347 43 D HA 0.361 5.001 4.640 -0.000 0.000 0.235 43 D C 0.198 176.643 176.300 0.242 0.000 1.149 43 D CA -0.040 54.165 54.000 0.341 0.000 0.850 43 D CB 1.583 42.353 40.800 -0.051 0.000 1.061 43 D HN 0.685 nan 8.370 nan 0.000 0.487 44 A N 4.031 127.000 122.820 0.249 0.000 2.251 44 A HA 0.052 4.372 4.320 -0.000 0.000 0.209 44 A C 0.891 178.533 177.584 0.097 0.000 1.187 44 A CA 0.067 52.210 52.037 0.177 0.000 0.823 44 A CB -0.347 18.788 19.000 0.224 0.000 0.846 44 A HN 0.749 nan 8.150 nan 0.000 0.486 45 K N -2.116 118.309 120.400 0.042 0.000 3.071 45 K HA -0.293 4.027 4.320 -0.000 0.000 0.265 45 K C -0.463 176.079 176.600 -0.096 0.000 1.060 45 K CA 0.873 57.087 56.287 -0.122 0.000 0.767 45 K CB -2.676 29.788 32.500 -0.059 0.000 1.241 45 K HN 0.734 nan 8.250 nan 0.000 0.486 46 Y N -3.038 117.344 120.300 0.136 0.000 4.798 46 Y HA -0.355 4.195 4.550 -0.001 0.000 0.237 46 Y C 0.868 176.750 175.900 -0.031 0.000 1.017 46 Y CA 0.552 58.691 58.100 0.066 0.000 2.010 46 Y CB -1.128 37.368 38.460 0.061 0.000 1.582 46 Y HN 0.287 nan 8.280 nan 0.000 0.621 47 R N 0.212 120.750 120.500 0.064 0.000 2.797 47 R HA 0.498 4.838 4.340 -0.000 0.000 0.251 47 R C 1.236 177.408 176.300 -0.213 0.000 1.107 47 R CA 0.206 56.279 56.100 -0.044 0.000 1.084 47 R CB 0.549 30.843 30.300 -0.009 0.000 1.205 47 R HN 0.172 nan 8.270 nan 0.000 0.515 48 T N -3.676 110.740 114.554 -0.230 0.000 3.069 48 T HA 0.094 4.444 4.350 -0.000 0.000 0.252 48 T C 0.609 175.318 174.700 0.015 0.000 1.053 48 T CA -0.075 61.859 62.100 -0.276 0.000 0.964 48 T CB 0.159 68.868 68.868 -0.265 0.000 1.005 48 T HN 0.261 nan 8.240 nan 0.000 0.532 49 T N 2.910 117.466 114.554 0.004 0.000 2.794 49 T HA 0.578 4.928 4.350 -0.000 0.000 0.296 49 T C -0.454 174.270 174.700 0.040 0.000 0.949 49 T CA -0.246 61.867 62.100 0.022 0.000 1.101 49 T CB 0.275 69.144 68.868 0.002 0.000 0.905 49 T HN 0.288 nan 8.240 nan 0.000 0.516 50 L N 5.970 127.202 121.223 0.015 0.000 2.342 50 L HA 0.450 4.790 4.340 -0.000 0.000 0.271 50 L C -0.974 175.827 176.870 -0.115 0.000 1.008 50 L CA -1.894 52.923 54.840 -0.037 0.000 0.818 50 L CB 2.077 44.104 42.059 -0.054 0.000 1.296 50 L HN 0.485 nan 8.230 nan 0.000 0.427 51 P HA 0.169 nan 4.420 nan 0.000 0.240 51 P C 0.543 177.771 177.300 -0.119 0.000 1.190 51 P CA 0.623 63.529 63.100 -0.324 0.000 0.781 51 P CB 0.816 31.951 31.700 -0.942 0.000 0.931 52 G N -0.124 108.663 108.800 -0.022 0.000 2.451 52 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.208 52 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.208 52 G C -0.881 174.146 174.900 0.212 0.000 1.248 52 G CA -0.389 44.772 45.100 0.102 0.000 0.989 52 G HN 0.223 nan 8.290 nan 0.000 0.559 53 S N -0.199 115.648 115.700 0.245 0.000 2.475 53 S HA 0.589 5.059 4.470 -0.000 0.000 0.298 53 S C 0.207 174.966 174.600 0.266 0.000 1.119 53 S CA -0.411 57.920 58.200 0.217 0.000 1.085 53 S CB 1.535 64.764 63.200 0.049 0.000 1.028 53 S HN 1.153 nan 8.310 nan 0.000 0.489 54 L N 4.528 125.843 121.223 0.153 0.000 2.540 54 L HA 0.098 4.438 4.340 -0.000 0.000 0.276 54 L C -0.087 176.857 176.870 0.123 0.000 1.212 54 L CA 0.179 54.934 54.840 -0.143 0.000 0.893 54 L CB 0.076 42.050 42.059 -0.142 0.000 1.138 54 L HN 0.726 nan 8.230 nan 0.000 0.491 55 W N 6.948 128.233 121.300 -0.024 0.000 2.469 55 W HA 0.408 5.068 4.660 0.001 0.000 0.321 55 W C -0.581 175.998 176.519 0.100 0.000 1.415 55 W CA -0.304 57.077 57.345 0.059 0.000 1.308 55 W CB 0.516 29.983 29.460 0.011 0.000 1.368 55 W HN 0.739 nan 8.180 nan 0.000 0.546 56 A N 5.265 128.049 122.820 -0.060 0.000 2.331 56 A HA 0.474 4.794 4.320 -0.000 0.000 0.320 56 A C -1.417 176.082 177.584 -0.141 0.000 1.138 56 A CA -0.547 51.305 52.037 -0.309 0.000 0.790 56 A CB 1.472 20.053 19.000 -0.698 0.000 1.206 56 A HN 0.609 nan 8.150 nan 0.000 0.470 57 D N 1.027 121.472 120.400 0.076 0.000 2.819 57 D HA 0.611 5.251 4.640 -0.000 0.000 0.232 57 D C 0.737 177.207 176.300 0.282 0.000 1.160 57 D CA 0.170 54.246 54.000 0.128 0.000 0.858 57 D CB 1.991 42.741 40.800 -0.084 0.000 1.610 57 D HN 0.458 nan 8.370 nan 0.000 0.481 58 A N 2.415 125.382 122.820 0.245 0.000 1.968 58 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 58 A C 1.186 178.917 177.584 0.246 0.000 1.169 58 A CA 1.586 53.775 52.037 0.253 0.000 0.638 58 A CB -0.136 18.953 19.000 0.147 0.000 0.812 58 A HN 0.683 nan 8.150 nan 0.000 0.446 59 D N -3.741 116.691 120.400 0.054 0.000 2.513 59 D HA 0.083 4.723 4.640 -0.000 0.000 0.222 59 D C 0.316 176.338 176.300 -0.464 0.000 1.210 59 D CA 0.082 54.028 54.000 -0.090 0.000 0.825 59 D CB -0.595 40.161 40.800 -0.073 0.000 1.037 59 D HN 0.115 nan 8.370 nan 0.000 0.506 60 N N 0.167 118.483 118.700 -0.640 0.000 2.800 60 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 60 N C -1.126 174.128 175.510 -0.426 0.000 1.078 60 N CA 0.813 53.458 53.050 -0.675 0.000 0.804 60 N CB -0.992 36.840 38.487 -1.091 0.000 1.135 60 N HN 0.544 nan 8.380 nan 0.000 0.565 61 Q N -0.381 119.094 119.800 -0.542 0.000 2.325 61 Q HA 0.370 4.710 4.340 -0.000 0.000 0.270 61 Q C -0.695 174.993 176.000 -0.519 0.000 1.020 61 Q CA -0.380 55.252 55.803 -0.286 0.000 0.785 61 Q CB 0.761 29.516 28.738 0.029 0.000 1.259 61 Q HN 0.240 nan 8.270 nan 0.000 0.452 62 F N 2.084 121.806 119.950 -0.380 0.000 2.434 62 F HA 0.318 4.845 4.527 -0.000 0.000 0.316 62 F C 0.114 175.662 175.800 -0.420 0.000 1.222 62 F CA -0.331 57.489 58.000 -0.301 0.000 1.207 62 F CB 0.208 39.019 39.000 -0.316 0.000 1.466 62 F HN 0.547 nan 8.300 nan 0.000 0.545 63 F N 0.561 120.572 119.950 0.102 0.000 2.678 63 F HA 0.405 4.932 4.527 -0.000 0.000 0.305 63 F C 1.407 177.262 175.800 0.091 0.000 1.090 63 F CA -0.433 57.612 58.000 0.076 0.000 1.272 63 F CB 0.002 39.023 39.000 0.035 0.000 1.060 63 F HN 0.212 nan 8.300 nan 0.000 0.576 64 A N 0.283 123.257 122.820 0.257 0.000 2.322 64 A HA 0.349 4.669 4.320 -0.000 0.000 0.269 64 A C 1.550 179.280 177.584 0.243 0.000 1.094 64 A CA 0.293 52.473 52.037 0.238 0.000 0.807 64 A CB 0.309 19.460 19.000 0.251 0.000 1.047 64 A HN 0.316 nan 8.150 nan 0.000 0.487 65 S N 0.608 116.445 115.700 0.228 0.000 2.399 65 S HA -0.244 4.226 4.470 -0.000 0.000 0.231 65 S C 1.659 176.441 174.600 0.303 0.000 1.022 65 S CA 1.766 60.100 58.200 0.223 0.000 0.983 65 S CB -0.763 62.546 63.200 0.182 0.000 0.803 65 S HN 0.818 nan 8.310 nan 0.000 0.480 66 Y N 2.553 123.000 120.300 0.244 0.000 2.403 66 Y HA -0.088 4.462 4.550 0.000 0.000 0.291 66 Y C 1.459 177.671 175.900 0.521 0.000 1.143 66 Y CA 1.579 59.896 58.100 0.361 0.000 1.257 66 Y CB -0.240 38.365 38.460 0.242 0.000 0.984 66 Y HN 0.240 nan 8.280 nan 0.000 0.550 67 D N 0.028 120.682 120.400 0.425 0.000 2.149 67 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 67 D C 2.317 178.551 176.300 -0.109 0.000 0.972 67 D CA 1.095 55.223 54.000 0.212 0.000 0.835 67 D CB -0.607 40.360 40.800 0.277 0.000 0.966 67 D HN 0.450 nan 8.370 nan 0.000 0.476 68 A N 2.014 124.817 122.820 -0.029 0.000 1.881 68 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 68 A C -0.191 177.262 177.584 -0.218 0.000 1.215 68 A CA 2.192 54.167 52.037 -0.103 0.000 0.648 68 A CB -1.791 17.201 19.000 -0.013 0.000 0.832 68 A HN 0.222 nan 8.150 nan 0.000 0.455 69 P HA -0.066 nan 4.420 nan 0.000 0.218 69 P C 1.589 178.638 177.300 -0.418 0.000 1.149 69 P CA 1.876 64.786 63.100 -0.317 0.000 0.817 69 P CB -0.170 31.307 31.700 -0.373 0.000 0.785 70 A N -0.521 121.949 122.820 -0.582 0.000 1.897 70 A HA -0.106 4.213 4.320 -0.000 0.000 0.215 70 A C 2.325 179.554 177.584 -0.593 0.000 1.181 70 A CA 1.494 53.094 52.037 -0.729 0.000 0.620 70 A CB -1.646 16.407 19.000 -1.578 0.000 0.821 70 A HN 0.012 nan 8.150 nan 0.000 0.443 71 V N 0.808 120.379 119.914 -0.571 0.000 2.287 71 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 71 V C 2.178 178.050 176.094 -0.370 0.000 1.053 71 V CA 2.446 64.458 62.300 -0.481 0.000 1.027 71 V CB -0.781 30.785 31.823 -0.429 0.000 0.646 71 V HN 0.496 nan 8.190 nan 0.000 0.447 72 D N 0.035 120.205 120.400 -0.384 0.000 2.123 72 D HA -0.045 4.595 4.640 -0.000 0.000 0.200 72 D C 2.235 178.347 176.300 -0.312 0.000 0.976 72 D CA 1.520 55.250 54.000 -0.451 0.000 0.831 72 D CB -0.335 40.291 40.800 -0.289 0.000 0.974 72 D HN 0.422 nan 8.370 nan 0.000 0.469 73 A N 0.360 123.011 122.820 -0.283 0.000 1.902 73 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 73 A C 2.067 179.630 177.584 -0.034 0.000 1.181 73 A CA 1.854 53.754 52.037 -0.229 0.000 0.623 73 A CB -0.822 18.016 19.000 -0.271 0.000 0.818 73 A HN 0.264 nan 8.150 nan 0.000 0.443 74 H N -2.314 116.647 119.070 -0.181 0.000 2.326 74 H HA -0.147 4.409 4.556 0.000 0.000 0.301 74 H C 1.852 177.115 175.328 -0.108 0.000 1.081 74 H CA 2.114 58.075 56.048 -0.145 0.000 1.334 74 H CB -0.470 29.137 29.762 -0.258 0.000 1.385 74 H HN 0.561 nan 8.280 nan 0.000 0.504 75 Y N -0.253 119.875 120.300 -0.286 0.000 2.200 75 Y HA -0.254 4.295 4.550 -0.000 0.000 0.290 75 Y C 1.872 177.658 175.900 -0.190 0.000 1.137 75 Y CA 1.821 59.729 58.100 -0.320 0.000 1.163 75 Y CB -0.495 37.694 38.460 -0.451 0.000 0.988 75 Y HN 0.304 nan 8.280 nan 0.000 0.518 76 Y N -0.939 119.431 120.300 0.117 0.000 2.352 76 Y HA -0.153 4.397 4.550 -0.000 0.000 0.292 76 Y C 2.529 178.439 175.900 0.016 0.000 1.136 76 Y CA 0.177 58.318 58.100 0.068 0.000 1.227 76 Y CB -0.296 38.211 38.460 0.077 0.000 0.991 76 Y HN 0.245 nan 8.280 nan 0.000 0.545 77 A N 0.342 123.243 122.820 0.135 0.000 1.968 77 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 77 A C 2.453 180.080 177.584 0.072 0.000 1.169 77 A CA 1.435 53.553 52.037 0.135 0.000 0.638 77 A CB -1.293 17.786 19.000 0.132 0.000 0.812 77 A HN 0.458 nan 8.150 nan 0.000 0.446 78 G N -0.078 108.664 108.800 -0.097 0.000 2.433 78 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 78 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 78 G C 1.514 176.410 174.900 -0.005 0.000 1.186 78 G CA 1.421 46.438 45.100 -0.140 0.000 0.779 78 G HN 0.326 nan 8.290 nan 0.000 0.543 79 V N 1.087 120.971 119.914 -0.050 0.000 2.324 79 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 79 V C 3.128 179.329 176.094 0.177 0.000 1.060 79 V CA 2.426 64.784 62.300 0.097 0.000 1.042 79 V CB -1.185 30.727 31.823 0.149 0.000 0.650 79 V HN 0.400 nan 8.190 nan 0.000 0.450 80 T N -0.972 113.689 114.554 0.177 0.000 2.746 80 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 80 T C 1.736 176.597 174.700 0.268 0.000 1.039 80 T CA 2.042 64.263 62.100 0.203 0.000 1.142 80 T CB -0.412 68.592 68.868 0.227 0.000 0.866 80 T HN 0.607 nan 8.240 nan 0.000 0.444 81 Y N 2.331 122.715 120.300 0.140 0.000 2.128 81 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 81 Y C 2.008 177.946 175.900 0.064 0.000 1.154 81 Y CA 1.661 59.828 58.100 0.112 0.000 1.149 81 Y CB -0.337 38.144 38.460 0.034 0.000 0.976 81 Y HN 0.129 nan 8.280 nan 0.000 0.505 82 D N -0.886 119.631 120.400 0.196 0.000 2.117 82 D HA -0.228 4.412 4.640 -0.000 0.000 0.198 82 D C 1.906 178.117 176.300 -0.148 0.000 0.982 82 D CA 1.689 55.745 54.000 0.093 0.000 0.828 82 D CB -0.886 40.039 40.800 0.208 0.000 0.967 82 D HN 0.562 nan 8.370 nan 0.000 0.464 83 Y N 0.332 120.381 120.300 -0.419 0.000 2.128 83 Y HA -0.323 4.227 4.550 -0.000 0.000 0.284 83 Y C 2.118 177.653 175.900 -0.608 0.000 1.154 83 Y CA 1.642 59.195 58.100 -0.911 0.000 1.149 83 Y CB -0.654 37.251 38.460 -0.925 0.000 0.976 83 Y HN -0.024 nan 8.280 nan 0.000 0.505 84 Y N 0.705 120.773 120.300 -0.388 0.000 2.224 84 Y HA -0.231 4.319 4.550 -0.000 0.000 0.289 84 Y C 2.726 178.340 175.900 -0.478 0.000 1.146 84 Y CA 2.007 59.855 58.100 -0.419 0.000 1.182 84 Y CB -0.295 38.009 38.460 -0.259 0.000 0.983 84 Y HN 0.119 nan 8.280 nan 0.000 0.524 85 K N 0.187 120.373 120.400 -0.356 0.000 2.007 85 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 85 K C 1.638 178.066 176.600 -0.286 0.000 1.047 85 K CA 1.516 57.602 56.287 -0.335 0.000 0.937 85 K CB -0.113 32.169 32.500 -0.364 0.000 0.718 85 K HN 0.255 nan 8.250 nan 0.000 0.438 86 N N 0.487 119.011 118.700 -0.292 0.000 2.188 86 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 86 N C 1.833 177.137 175.510 -0.343 0.000 1.018 86 N CA 1.092 54.001 53.050 -0.235 0.000 0.858 86 N CB -0.149 38.287 38.487 -0.086 0.000 0.989 86 N HN 0.040 nan 8.380 nan 0.000 0.426 87 V N 0.224 119.769 119.914 -0.615 0.000 2.500 87 V HA -0.041 4.079 4.120 -0.000 0.000 0.243 87 V C 1.220 176.769 176.094 -0.909 0.000 1.039 87 V CA 1.150 62.954 62.300 -0.827 0.000 1.053 87 V CB -0.253 30.831 31.823 -1.232 0.000 0.695 87 V HN 0.372 nan 8.190 nan 0.000 0.463 88 H N -1.065 117.655 119.070 -0.584 0.000 2.893 88 H HA 0.303 4.859 4.556 -0.000 0.000 0.270 88 H C 0.456 175.535 175.328 -0.415 0.000 1.095 88 H CA -0.155 55.522 56.048 -0.618 0.000 1.186 88 H CB 0.323 29.395 29.762 -1.151 0.000 1.562 88 H HN 0.337 nan 8.280 nan 0.000 0.536 89 N N 1.467 120.019 118.700 -0.247 0.000 2.740 89 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 89 N C 0.004 175.440 175.510 -0.123 0.000 1.062 89 N CA 0.445 53.398 53.050 -0.161 0.000 0.704 89 N CB -0.529 37.889 38.487 -0.114 0.000 0.968 89 N HN 0.466 nan 8.380 nan 0.000 0.547 90 R N 0.735 121.150 120.500 -0.141 0.000 2.562 90 R HA 0.484 4.824 4.340 -0.000 0.000 0.298 90 R C -0.349 175.826 176.300 -0.208 0.000 0.961 90 R CA -0.575 55.461 56.100 -0.107 0.000 0.881 90 R CB 0.863 31.142 30.300 -0.035 0.000 1.159 90 R HN 0.096 nan 8.270 nan 0.000 0.450 91 L N 4.080 125.189 121.223 -0.190 0.000 2.259 91 L HA 0.280 4.620 4.340 -0.000 0.000 0.288 91 L C 0.381 177.122 176.870 -0.215 0.000 1.051 91 L CA -0.148 54.562 54.840 -0.217 0.000 0.824 91 L CB 1.099 43.104 42.059 -0.091 0.000 1.206 91 L HN 0.974 nan 8.230 nan 0.000 0.429 92 S N 1.819 117.347 115.700 -0.288 0.000 3.585 92 S HA -0.297 4.173 4.470 -0.000 0.000 0.638 92 S C 0.869 175.279 174.600 -0.316 0.000 2.340 92 S CA 1.103 59.201 58.200 -0.170 0.000 2.517 92 S CB -0.384 62.723 63.200 -0.155 0.000 0.329 92 S HN 0.742 nan 8.310 nan 0.000 1.795 93 Y N 1.060 121.214 120.300 -0.244 0.000 2.352 93 Y HA 0.144 4.694 4.550 -0.000 0.000 0.292 93 Y C 1.805 177.430 175.900 -0.457 0.000 1.136 93 Y CA 1.449 59.318 58.100 -0.385 0.000 1.227 93 Y CB -0.555 37.677 38.460 -0.380 0.000 0.991 93 Y HN 0.625 nan 8.280 nan 0.000 0.545 94 D N -0.633 119.280 120.400 -0.811 0.000 2.349 94 D HA 0.154 4.794 4.640 -0.000 0.000 0.214 94 D C 1.785 177.857 176.300 -0.380 0.000 1.063 94 D CA 0.486 54.025 54.000 -0.770 0.000 0.847 94 D CB -0.050 40.098 40.800 -1.086 0.000 0.933 94 D HN 0.518 nan 8.370 nan 0.000 0.513 95 G N 0.793 109.404 108.800 -0.314 0.000 2.159 95 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.256 95 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.256 95 G C 0.532 175.338 174.900 -0.156 0.000 0.977 95 G CA 0.186 45.174 45.100 -0.186 0.000 0.652 95 G HN 0.443 nan 8.290 nan 0.000 0.531 96 N N 0.490 119.070 118.700 -0.201 0.000 2.466 96 N HA 0.134 4.874 4.740 -0.000 0.000 0.272 96 N C 0.657 176.093 175.510 -0.123 0.000 1.455 96 N CA 0.276 53.245 53.050 -0.135 0.000 0.875 96 N CB -0.221 38.197 38.487 -0.115 0.000 1.372 96 N HN 0.513 nan 8.380 nan 0.000 0.492 97 N N 0.032 118.659 118.700 -0.121 0.000 2.747 97 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 97 N C -0.162 175.293 175.510 -0.092 0.000 1.107 97 N CA 0.422 53.450 53.050 -0.037 0.000 0.707 97 N CB -0.623 37.877 38.487 0.023 0.000 1.054 97 N HN 0.337 nan 8.380 nan 0.000 0.555 98 A N 0.350 123.007 122.820 -0.271 0.000 2.561 98 A HA 0.468 4.788 4.320 -0.000 0.000 0.234 98 A C 1.018 178.555 177.584 -0.079 0.000 1.055 98 A CA 0.568 52.447 52.037 -0.263 0.000 0.756 98 A CB 0.272 18.892 19.000 -0.633 0.000 0.986 98 A HN 0.520 nan 8.150 nan 0.000 0.505 99 A N 2.094 124.985 122.820 0.118 0.000 2.498 99 A HA 0.480 4.800 4.320 -0.000 0.000 0.239 99 A C 0.104 177.944 177.584 0.425 0.000 1.068 99 A CA 0.037 52.259 52.037 0.309 0.000 0.766 99 A CB -0.164 19.072 19.000 0.393 0.000 1.003 99 A HN 0.738 nan 8.150 nan 0.000 0.497 100 I N 2.075 122.913 120.570 0.448 0.000 2.339 100 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 100 I C 0.442 176.853 176.117 0.491 0.000 0.994 100 I CA -0.099 61.498 61.300 0.494 0.000 1.191 100 I CB 1.365 39.593 38.000 0.380 0.000 1.343 100 I HN 0.684 nan 8.210 nan 0.000 0.458 101 R N 3.609 124.380 120.500 0.452 0.000 2.599 101 R HA 0.659 4.999 4.340 -0.000 0.000 0.295 101 R C -1.179 175.327 176.300 0.343 0.000 0.963 101 R CA -0.372 55.997 56.100 0.449 0.000 0.883 101 R CB 2.179 32.652 30.300 0.289 0.000 1.171 101 R HN 0.566 nan 8.270 nan 0.000 0.450 102 S N 0.478 116.422 115.700 0.405 0.000 2.536 102 S HA 0.528 4.998 4.470 -0.000 0.000 0.287 102 S C -1.143 173.667 174.600 0.349 0.000 1.101 102 S CA -0.788 57.611 58.200 0.331 0.000 0.950 102 S CB 2.152 65.603 63.200 0.419 0.000 1.056 102 S HN 0.468 nan 8.310 nan 0.000 0.481 103 S N 1.701 117.523 115.700 0.203 0.000 2.473 103 S HA 0.712 5.182 4.470 -0.000 0.000 0.307 103 S C -0.145 174.599 174.600 0.239 0.000 1.094 103 S CA -0.762 57.572 58.200 0.224 0.000 1.070 103 S CB 1.427 64.685 63.200 0.095 0.000 1.019 103 S HN 0.696 nan 8.310 nan 0.000 0.480 104 V N 0.603 120.668 119.914 0.252 0.000 2.994 104 V HA 0.669 4.789 4.120 -0.000 0.000 0.318 104 V C 0.011 176.214 176.094 0.181 0.000 1.085 104 V CA -0.647 61.739 62.300 0.142 0.000 0.998 104 V CB 0.882 32.646 31.823 -0.098 0.000 1.063 104 V HN 1.002 nan 8.190 nan 0.000 0.447 105 H N -0.761 118.432 119.070 0.205 0.000 2.839 105 H HA -0.205 4.351 4.556 0.000 0.000 0.298 105 H C -0.546 174.940 175.328 0.264 0.000 1.224 105 H CA 1.205 57.367 56.048 0.190 0.000 1.144 105 H CB -1.744 27.978 29.762 -0.067 0.000 1.372 105 H HN 0.968 nan 8.280 nan 0.000 0.408 106 Y N 1.118 121.557 120.300 0.233 0.000 2.359 106 Y HA 0.349 4.899 4.550 0.001 0.000 0.334 106 Y C 1.142 177.147 175.900 0.176 0.000 1.058 106 Y CA 1.148 59.332 58.100 0.139 0.000 1.244 106 Y CB 0.728 39.198 38.460 0.016 0.000 1.187 106 Y HN 0.502 nan 8.280 nan 0.000 0.510 107 S N 3.507 118.985 115.700 -0.370 0.000 3.307 107 S HA -0.265 4.205 4.470 -0.000 0.000 0.634 107 S C -0.987 173.680 174.600 0.112 0.000 2.711 107 S CA 0.865 58.926 58.200 -0.233 0.000 2.940 107 S CB -0.674 62.266 63.200 -0.433 0.000 0.331 107 S HN 0.886 nan 8.310 nan 0.000 1.766 108 Q N 0.218 120.070 119.800 0.086 0.000 2.321 108 Q HA 0.507 4.847 4.340 -0.000 0.000 0.270 108 Q C 0.528 176.605 176.000 0.128 0.000 1.032 108 Q CA -0.064 55.775 55.803 0.061 0.000 0.784 108 Q CB 1.577 30.297 28.738 -0.030 0.000 1.264 108 Q HN 1.736 nan 8.270 nan 0.000 0.448 109 G N 2.093 110.977 108.800 0.139 0.000 2.341 109 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.292 109 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.292 109 G C -0.553 174.476 174.900 0.215 0.000 1.021 109 G CA 0.399 45.593 45.100 0.155 0.000 0.905 109 G HN 0.611 nan 8.290 nan 0.000 0.508 110 Y N 0.894 121.287 120.300 0.155 0.000 2.436 110 Y HA 0.373 4.922 4.550 -0.000 0.000 0.336 110 Y C 0.802 176.787 175.900 0.142 0.000 1.049 110 Y CA -1.032 57.176 58.100 0.180 0.000 1.294 110 Y CB 0.590 39.226 38.460 0.293 0.000 1.179 110 Y HN 0.154 nan 8.280 nan 0.000 0.520 111 N N 5.601 124.078 118.700 -0.371 0.000 2.597 111 N HA 0.046 4.786 4.740 -0.000 0.000 0.269 111 N C -0.738 174.385 175.510 -0.645 0.000 1.204 111 N CA 0.143 53.006 53.050 -0.311 0.000 0.947 111 N CB -0.386 38.132 38.487 0.051 0.000 1.258 111 N HN 0.612 nan 8.380 nan 0.000 0.508 112 N N -0.086 118.188 118.700 -0.710 0.000 3.039 112 N HA 0.667 5.407 4.740 -0.000 0.000 0.257 112 N C -1.735 173.768 175.510 -0.011 0.000 1.497 112 N CA -0.410 52.386 53.050 -0.423 0.000 0.861 112 N CB 1.993 40.285 38.487 -0.326 0.000 1.479 112 N HN 0.045 nan 8.380 nan 0.000 0.547 113 A N 0.136 123.014 122.820 0.097 0.000 2.594 113 A HA 0.814 5.134 4.320 -0.000 0.000 0.295 113 A C -1.776 175.922 177.584 0.189 0.000 1.071 113 A CA -0.550 51.496 52.037 0.016 0.000 0.685 113 A CB 0.863 19.840 19.000 -0.038 0.000 1.285 113 A HN 0.623 nan 8.150 nan 0.000 0.405 114 F N -2.009 117.845 119.950 -0.160 0.000 2.770 114 F HA 0.696 5.223 4.527 -0.000 0.000 0.313 114 F C -1.316 174.442 175.800 -0.070 0.000 1.154 114 F CA -1.201 56.760 58.000 -0.066 0.000 0.923 114 F CB 1.059 40.004 39.000 -0.093 0.000 1.301 114 F HN 0.813 nan 8.300 nan 0.000 0.449 115 W N 4.794 126.117 121.300 0.038 0.000 2.376 115 W HA 0.318 4.979 4.660 0.000 0.000 0.312 115 W C -0.621 175.903 176.519 0.008 0.000 1.060 115 W CA -0.674 56.640 57.345 -0.053 0.000 1.221 115 W CB 1.789 31.239 29.460 -0.017 0.000 1.281 115 W HN 0.842 nan 8.180 nan 0.000 0.456 116 N N 4.054 122.381 118.700 -0.622 0.000 2.268 116 N HA 0.125 4.865 4.740 -0.000 0.000 0.204 116 N C 1.081 176.193 175.510 -0.663 0.000 1.124 116 N CA 0.563 53.354 53.050 -0.432 0.000 0.838 116 N CB 0.289 38.665 38.487 -0.186 0.000 0.994 116 N HN 0.789 nan 8.380 nan 0.000 0.489 117 G N -0.621 107.423 108.800 -1.259 0.000 2.213 117 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.236 117 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.236 117 G C 0.717 175.260 174.900 -0.594 0.000 0.991 117 G CA 0.605 45.382 45.100 -0.537 0.000 0.629 117 G HN 0.879 nan 8.290 nan 0.000 0.517 118 S N -0.698 114.353 115.700 -1.082 0.000 2.617 118 S HA 0.501 4.970 4.470 -0.000 0.000 0.278 118 S C 0.161 174.288 174.600 -0.788 0.000 1.082 118 S CA 0.893 58.685 58.200 -0.679 0.000 1.228 118 S CB 0.698 63.752 63.200 -0.245 0.000 1.130 118 S HN 1.512 nan 8.310 nan 0.000 0.621 119 E N 0.253 119.771 120.200 -1.137 0.000 2.429 119 E HA 0.604 4.954 4.350 -0.000 0.000 0.280 119 E C -1.534 174.795 176.600 -0.452 0.000 1.068 119 E CA -1.118 54.965 56.400 -0.529 0.000 0.837 119 E CB 0.774 30.308 29.700 -0.277 0.000 1.357 119 E HN 0.116 nan 8.360 nan 0.000 0.455 120 M N 1.358 120.896 119.600 -0.103 0.000 2.318 120 M HA 0.468 4.948 4.480 -0.000 0.000 0.347 120 M C -1.129 174.869 176.300 -0.503 0.000 1.175 120 M CA -0.829 54.352 55.300 -0.199 0.000 1.075 120 M CB 1.874 34.486 32.600 0.020 0.000 1.614 120 M HN 0.398 nan 8.290 nan 0.000 0.456 121 V N 3.190 122.535 119.914 -0.948 0.000 2.638 121 V HA 0.465 4.585 4.120 -0.000 0.000 0.306 121 V C -1.554 173.915 176.094 -1.041 0.000 1.052 121 V CA -0.798 60.869 62.300 -1.054 0.000 0.885 121 V CB 1.737 32.466 31.823 -1.823 0.000 0.999 121 V HN 0.659 nan 8.190 nan 0.000 0.424 122 Y N 1.859 122.016 120.300 -0.239 0.000 2.361 122 Y HA 0.711 5.261 4.550 -0.000 0.000 0.337 122 Y C 0.803 176.774 175.900 0.118 0.000 0.965 122 Y CA -0.505 57.565 58.100 -0.050 0.000 1.091 122 Y CB 2.207 40.651 38.460 -0.026 0.000 1.182 122 Y HN 0.772 nan 8.280 nan 0.000 0.450 123 G N 1.016 110.053 108.800 0.396 0.000 2.562 123 G HA2 0.138 4.098 3.960 -0.000 0.000 0.275 123 G HA3 0.138 4.098 3.960 -0.000 0.000 0.275 123 G C 0.060 175.150 174.900 0.316 0.000 1.196 123 G CA -0.453 44.954 45.100 0.512 0.000 0.908 123 G HN 0.682 nan 8.290 nan 0.000 0.524 124 D N -0.320 120.274 120.400 0.324 0.000 2.350 124 D HA 0.241 4.881 4.640 -0.000 0.000 0.213 124 D C 1.562 177.990 176.300 0.213 0.000 1.031 124 D CA 1.205 55.360 54.000 0.257 0.000 0.861 124 D CB 0.365 41.370 40.800 0.341 0.000 0.926 124 D HN 0.901 nan 8.370 nan 0.000 0.520 125 G N 2.130 111.049 108.800 0.198 0.000 2.814 125 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.677 125 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.677 125 G C 0.111 175.119 174.900 0.181 0.000 1.429 125 G CA -0.002 45.220 45.100 0.204 0.000 0.868 125 G HN 0.176 nan 8.290 nan 0.000 0.553 126 D N -0.827 119.673 120.400 0.165 0.000 2.349 126 D HA 0.409 5.049 4.640 -0.000 0.000 0.214 126 D C 1.847 178.203 176.300 0.093 0.000 1.063 126 D CA 1.142 55.210 54.000 0.114 0.000 0.847 126 D CB 0.041 40.895 40.800 0.089 0.000 0.933 126 D HN 2.173 nan 8.370 nan 0.000 0.513 127 G N -0.114 108.750 108.800 0.108 0.000 2.175 127 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.244 127 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.244 127 G C 0.845 175.766 174.900 0.035 0.000 0.982 127 G CA 0.453 45.599 45.100 0.077 0.000 0.641 127 G HN 0.445 nan 8.290 nan 0.000 0.527 128 Q N -1.774 118.037 119.800 0.017 0.000 2.519 128 Q HA 0.100 4.440 4.340 -0.000 0.000 0.248 128 Q C 2.288 178.211 176.000 -0.129 0.000 0.804 128 Q CA 0.906 56.681 55.803 -0.047 0.000 0.979 128 Q CB 0.383 29.101 28.738 -0.033 0.000 1.282 128 Q HN 0.422 nan 8.270 nan 0.000 0.558 129 T N -0.008 114.491 114.554 -0.092 0.000 2.978 129 T HA 0.164 4.514 4.350 -0.000 0.000 0.262 129 T C -0.024 174.448 174.700 -0.380 0.000 1.063 129 T CA 0.882 62.836 62.100 -0.243 0.000 1.140 129 T CB 0.194 69.039 68.868 -0.039 0.000 0.886 129 T HN 0.005 nan 8.240 nan 0.000 0.470 130 F N -0.217 119.725 119.950 -0.013 0.000 2.645 130 F HA 0.542 5.068 4.527 -0.000 0.000 0.310 130 F C -0.640 175.185 175.800 0.043 0.000 1.102 130 F CA -1.692 56.333 58.000 0.042 0.000 0.952 130 F CB 1.726 40.777 39.000 0.085 0.000 1.326 130 F HN -0.080 nan 8.300 nan 0.000 0.456 131 I N -0.561 120.191 120.570 0.304 0.000 3.076 131 I HA 0.678 4.848 4.170 -0.000 0.000 0.313 131 I C -2.725 173.517 176.117 0.209 0.000 1.053 131 I CA -2.953 58.467 61.300 0.200 0.000 1.048 131 I CB 1.410 39.488 38.000 0.131 0.000 1.264 131 I HN 0.191 nan 8.210 nan 0.000 0.498 132 P HA 0.036 nan 4.420 nan 0.000 0.260 132 P C 0.359 177.711 177.300 0.087 0.000 1.185 132 P CA 0.153 63.317 63.100 0.108 0.000 0.763 132 P CB 0.360 32.092 31.700 0.052 0.000 0.776 133 L N 3.086 124.363 121.223 0.089 0.000 2.265 133 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 133 L C 2.201 179.104 176.870 0.054 0.000 1.117 133 L CA 2.022 56.917 54.840 0.091 0.000 0.782 133 L CB -1.221 40.868 42.059 0.050 0.000 0.914 133 L HN 0.384 nan 8.230 nan 0.000 0.441 134 S N -1.202 114.407 115.700 -0.151 0.000 2.555 134 S HA -0.025 4.445 4.470 -0.000 0.000 0.230 134 S C 1.987 176.563 174.600 -0.040 0.000 0.978 134 S CA 0.536 58.500 58.200 -0.394 0.000 0.934 134 S CB -0.730 61.991 63.200 -0.798 0.000 0.766 134 S HN 0.399 nan 8.310 nan 0.000 0.533 135 G N 1.007 109.823 108.800 0.027 0.000 2.679 135 G HA2 0.350 4.310 3.960 -0.000 0.000 0.212 135 G HA3 0.350 4.310 3.960 -0.000 0.000 0.212 135 G C 0.513 175.490 174.900 0.128 0.000 1.137 135 G CA 0.143 45.316 45.100 0.121 0.000 0.787 135 G HN 0.682 nan 8.290 nan 0.000 0.534 136 G N -0.002 108.825 108.800 0.044 0.000 2.415 136 G HA2 0.426 4.386 3.960 -0.000 0.000 0.317 136 G HA3 0.426 4.386 3.960 -0.000 0.000 0.317 136 G C 0.710 175.479 174.900 -0.219 0.000 1.152 136 G CA -0.667 44.399 45.100 -0.057 0.000 0.956 136 G HN 0.135 nan 8.290 nan 0.000 0.458 137 I N 1.993 122.246 120.570 -0.529 0.000 2.286 137 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 137 I C 2.235 178.188 176.117 -0.274 0.000 1.115 137 I CA 1.805 62.672 61.300 -0.721 0.000 1.392 137 I CB 0.199 37.628 38.000 -0.953 0.000 1.065 137 I HN 0.589 nan 8.210 nan 0.000 0.418 138 D N 0.296 120.590 120.400 -0.175 0.000 2.178 138 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 138 D C 2.075 178.399 176.300 0.040 0.000 0.980 138 D CA 1.153 55.111 54.000 -0.070 0.000 0.842 138 D CB -0.953 39.806 40.800 -0.069 0.000 0.948 138 D HN 0.287 nan 8.370 nan 0.000 0.472 139 V N 0.634 120.573 119.914 0.043 0.000 2.261 139 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 139 V C 2.802 179.037 176.094 0.235 0.000 1.047 139 V CA 1.353 63.725 62.300 0.120 0.000 1.015 139 V CB -0.428 31.462 31.823 0.112 0.000 0.642 139 V HN 0.140 nan 8.190 nan 0.000 0.446 140 V N 0.371 120.412 119.914 0.211 0.000 2.255 140 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 140 V C 2.684 178.919 176.094 0.234 0.000 1.051 140 V CA 2.285 64.761 62.300 0.293 0.000 1.018 140 V CB -1.161 30.795 31.823 0.222 0.000 0.641 140 V HN 0.572 nan 8.190 nan 0.000 0.445 141 A N -0.957 121.947 122.820 0.139 0.000 1.969 141 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 141 A C 2.059 179.720 177.584 0.128 0.000 1.169 141 A CA 1.966 54.075 52.037 0.121 0.000 0.635 141 A CB -0.838 18.177 19.000 0.025 0.000 0.810 141 A HN 0.803 nan 8.150 nan 0.000 0.445 142 H N -0.269 118.834 119.070 0.054 0.000 2.290 142 H HA -0.132 4.424 4.556 -0.000 0.000 0.298 142 H C 1.959 177.274 175.328 -0.022 0.000 1.087 142 H CA 1.920 57.977 56.048 0.014 0.000 1.291 142 H CB 0.114 29.906 29.762 0.051 0.000 1.369 142 H HN 0.346 nan 8.280 nan 0.000 0.492 143 E N 0.725 121.110 120.200 0.309 0.000 2.077 143 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 143 E C 2.430 179.098 176.600 0.112 0.000 0.989 143 E CA 0.516 57.108 56.400 0.320 0.000 0.800 143 E CB -0.443 29.436 29.700 0.297 0.000 0.746 143 E HN 0.468 nan 8.360 nan 0.000 0.452 144 L N 1.177 122.441 121.223 0.068 0.000 2.141 144 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 144 L C 1.860 178.589 176.870 -0.235 0.000 1.094 144 L CA 1.506 56.301 54.840 -0.075 0.000 0.763 144 L CB -0.801 41.318 42.059 0.099 0.000 0.908 144 L HN 0.158 nan 8.230 nan 0.000 0.437 145 T N -1.737 112.735 114.554 -0.136 0.000 2.867 145 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 145 T C 1.699 176.226 174.700 -0.288 0.000 1.057 145 T CA 0.757 62.752 62.100 -0.174 0.000 1.136 145 T CB -0.255 68.590 68.868 -0.039 0.000 0.874 145 T HN 0.372 nan 8.240 nan 0.000 0.466 146 H N 1.003 119.908 119.070 -0.274 0.000 2.421 146 H HA 0.131 4.687 4.556 -0.000 0.000 0.298 146 H C 2.525 177.487 175.328 -0.609 0.000 1.087 146 H CA 1.128 56.994 56.048 -0.304 0.000 1.330 146 H CB -0.477 29.177 29.762 -0.179 0.000 1.388 146 H HN 0.407 nan 8.280 nan 0.000 0.526 147 A N 0.489 122.710 122.820 -1.000 0.000 1.877 147 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 147 A C 2.840 180.228 177.584 -0.327 0.000 1.186 147 A CA 1.601 52.884 52.037 -1.258 0.000 0.620 147 A CB -0.859 16.909 19.000 -2.053 0.000 0.822 147 A HN 0.208 nan 8.150 nan 0.000 0.443 148 V N -0.149 119.577 119.914 -0.314 0.000 2.252 148 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 148 V C 2.748 178.785 176.094 -0.095 0.000 1.056 148 V CA 2.629 64.804 62.300 -0.208 0.000 1.022 148 V CB -1.500 30.074 31.823 -0.414 0.000 0.641 148 V HN 0.607 nan 8.190 nan 0.000 0.445 149 T N -0.496 113.997 114.554 -0.102 0.000 2.720 149 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 149 T C 1.662 176.362 174.700 -0.000 0.000 1.037 149 T CA 1.783 63.867 62.100 -0.027 0.000 1.144 149 T CB -0.472 68.416 68.868 0.033 0.000 0.864 149 T HN 0.469 nan 8.240 nan 0.000 0.444 150 D N 0.104 120.496 120.400 -0.013 0.000 2.149 150 D HA -0.069 4.571 4.640 -0.000 0.000 0.198 150 D C 1.523 177.746 176.300 -0.130 0.000 0.990 150 D CA 1.169 55.143 54.000 -0.044 0.000 0.839 150 D CB -0.268 40.514 40.800 -0.031 0.000 0.948 150 D HN 0.513 nan 8.370 nan 0.000 0.460 151 Y N -0.086 120.210 120.300 -0.006 0.000 2.523 151 Y HA 0.014 4.564 4.550 -0.000 0.000 0.279 151 Y C 2.153 178.033 175.900 -0.032 0.000 1.139 151 Y CA 0.846 58.951 58.100 0.009 0.000 1.296 151 Y CB 0.240 38.721 38.460 0.036 0.000 1.045 151 Y HN 0.041 nan 8.280 nan 0.000 0.538 152 T N -4.106 110.482 114.554 0.055 0.000 3.166 152 T HA 0.310 4.660 4.350 -0.000 0.000 0.182 152 T C 2.164 176.847 174.700 -0.029 0.000 0.810 152 T CA 0.390 62.478 62.100 -0.020 0.000 1.441 152 T CB -0.818 67.990 68.868 -0.099 0.000 2.201 152 T HN -0.052 nan 8.240 nan 0.000 0.414 153 A N 1.116 123.917 122.820 -0.033 0.000 1.933 153 A HA 0.382 4.702 4.320 -0.000 0.000 0.218 153 A C 2.201 179.791 177.584 0.010 0.000 1.175 153 A CA 1.858 53.890 52.037 -0.008 0.000 0.628 153 A CB -1.719 17.289 19.000 0.013 0.000 0.814 153 A HN 2.048 nan 8.150 nan 0.000 0.444 154 G N -1.381 107.427 108.800 0.013 0.000 2.198 154 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.257 154 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.257 154 G C 0.005 174.934 174.900 0.048 0.000 1.042 154 G CA 0.173 45.283 45.100 0.016 0.000 0.791 154 G HN 0.552 nan 8.290 nan 0.000 0.502 155 L N 0.094 121.363 121.223 0.077 0.000 2.628 155 L HA 0.143 4.483 4.340 -0.000 0.000 0.274 155 L C 1.545 178.494 176.870 0.132 0.000 1.209 155 L CA -0.052 54.853 54.840 0.108 0.000 0.930 155 L CB 0.233 42.375 42.059 0.139 0.000 1.183 155 L HN 0.214 nan 8.230 nan 0.000 0.492 156 I N 3.371 124.008 120.570 0.112 0.000 2.752 156 I HA -0.170 4.000 4.170 -0.000 0.000 0.287 156 I C 0.432 176.661 176.117 0.186 0.000 1.188 156 I CA 0.410 61.785 61.300 0.125 0.000 1.427 156 I CB 0.179 38.229 38.000 0.083 0.000 1.365 156 I HN 0.461 nan 8.210 nan 0.000 0.585 157 Y N 6.597 126.919 120.300 0.036 0.000 2.971 157 Y HA 0.106 4.656 4.550 -0.000 0.000 0.384 157 Y C 0.297 176.221 175.900 0.039 0.000 1.166 157 Y CA -0.120 58.002 58.100 0.036 0.000 1.973 157 Y CB -0.285 38.183 38.460 0.014 0.000 2.082 157 Y HN 0.530 nan 8.280 nan 0.000 0.420 158 Q N 0.295 120.087 119.800 -0.013 0.000 2.479 158 Q HA 0.337 4.677 4.340 -0.000 0.000 0.276 158 Q C -0.691 175.293 176.000 -0.028 0.000 0.989 158 Q CA -1.085 54.691 55.803 -0.046 0.000 0.864 158 Q CB 1.288 30.032 28.738 0.011 0.000 1.444 158 Q HN 0.330 nan 8.270 nan 0.000 0.388 159 N N 1.038 119.718 118.700 -0.034 0.000 1.220 159 N HA -0.278 4.462 4.740 -0.000 0.000 0.114 159 N C 0.610 176.110 175.510 -0.017 0.000 0.835 159 N CA 1.453 54.485 53.050 -0.029 0.000 0.863 159 N CB -0.885 37.581 38.487 -0.034 0.000 0.992 159 N HN 0.893 nan 8.380 nan 0.000 0.632 160 E N 0.513 120.688 120.200 -0.042 0.000 2.058 160 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 160 E C 1.945 178.668 176.600 0.205 0.000 0.997 160 E CA 2.019 58.411 56.400 -0.013 0.000 0.801 160 E CB -0.198 29.399 29.700 -0.172 0.000 0.746 160 E HN 0.629 nan 8.360 nan 0.000 0.450 161 S N 0.098 115.876 115.700 0.130 0.000 2.402 161 S HA -0.077 4.392 4.470 -0.000 0.000 0.229 161 S C 2.166 176.851 174.600 0.142 0.000 1.021 161 S CA 1.019 59.310 58.200 0.152 0.000 0.974 161 S CB -0.447 62.819 63.200 0.110 0.000 0.800 161 S HN 0.294 nan 8.310 nan 0.000 0.484 162 G N 1.031 109.871 108.800 0.066 0.000 2.448 162 G HA2 0.198 4.158 3.960 -0.000 0.000 0.218 162 G HA3 0.198 4.158 3.960 -0.000 0.000 0.218 162 G C 1.582 176.461 174.900 -0.035 0.000 1.135 162 G CA 0.585 45.658 45.100 -0.045 0.000 0.784 162 G HN 0.760 nan 8.290 nan 0.000 0.543 163 A N 0.673 123.551 122.820 0.096 0.000 1.929 163 A HA 0.163 4.483 4.320 -0.000 0.000 0.216 163 A C 2.329 180.037 177.584 0.207 0.000 1.176 163 A CA 0.877 53.022 52.037 0.181 0.000 0.628 163 A CB -0.255 18.987 19.000 0.405 0.000 0.816 163 A HN 0.347 nan 8.150 nan 0.000 0.444 164 I N 0.104 120.831 120.570 0.261 0.000 2.179 164 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 164 I C 2.515 178.735 176.117 0.171 0.000 1.088 164 I CA 1.425 62.838 61.300 0.188 0.000 1.357 164 I CB -0.420 37.709 38.000 0.214 0.000 1.051 164 I HN 0.381 nan 8.210 nan 0.000 0.409 165 N N 0.910 119.725 118.700 0.190 0.000 2.061 165 N HA -0.235 4.505 4.740 -0.000 0.000 0.193 165 N C 1.772 177.417 175.510 0.224 0.000 1.030 165 N CA 1.673 54.866 53.050 0.237 0.000 0.856 165 N CB -0.097 38.595 38.487 0.341 0.000 1.023 165 N HN 0.267 nan 8.380 nan 0.000 0.424 166 E N 0.682 121.011 120.200 0.215 0.000 2.051 166 E HA -0.108 4.241 4.350 -0.000 0.000 0.192 166 E C 1.932 178.602 176.600 0.116 0.000 0.991 166 E CA 1.051 57.568 56.400 0.195 0.000 0.799 166 E CB -0.574 29.173 29.700 0.078 0.000 0.748 166 E HN 0.463 nan 8.360 nan 0.000 0.449 167 A N 1.733 124.610 122.820 0.094 0.000 1.883 167 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 167 A C 2.231 179.823 177.584 0.013 0.000 1.186 167 A CA 1.344 53.411 52.037 0.050 0.000 0.624 167 A CB -0.555 18.459 19.000 0.023 0.000 0.822 167 A HN 0.148 nan 8.150 nan 0.000 0.444 168 I N 0.043 120.654 120.570 0.067 0.000 2.127 168 I HA -0.206 3.964 4.170 -0.000 0.000 0.241 168 I C 2.657 178.827 176.117 0.088 0.000 1.075 168 I CA 1.936 63.322 61.300 0.143 0.000 1.334 168 I CB -1.567 36.571 38.000 0.230 0.000 1.040 168 I HN 0.245 nan 8.210 nan 0.000 0.405 169 S N 0.419 116.036 115.700 -0.137 0.000 2.382 169 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 169 S C 1.599 176.046 174.600 -0.254 0.000 1.027 169 S CA 1.316 59.240 58.200 -0.460 0.000 0.991 169 S CB -0.170 62.213 63.200 -1.362 0.000 0.823 169 S HN 0.423 nan 8.310 nan 0.000 0.469 170 D N 1.112 121.488 120.400 -0.041 0.000 2.123 170 D HA 0.026 4.666 4.640 -0.000 0.000 0.200 170 D C 1.853 178.155 176.300 0.004 0.000 0.976 170 D CA 0.688 54.761 54.000 0.122 0.000 0.831 170 D CB -0.298 40.595 40.800 0.155 0.000 0.974 170 D HN 0.338 nan 8.370 nan 0.000 0.469 171 I N 0.123 120.638 120.570 -0.092 0.000 2.099 171 I HA -0.286 3.884 4.170 -0.000 0.000 0.239 171 I C 2.106 178.022 176.117 -0.335 0.000 1.066 171 I CA 1.015 62.156 61.300 -0.265 0.000 1.324 171 I CB -0.245 37.455 38.000 -0.501 0.000 1.037 171 I HN -0.100 nan 8.210 nan 0.000 0.401 172 F N 0.749 120.662 119.950 -0.062 0.000 2.234 172 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 172 F C 2.495 178.188 175.800 -0.178 0.000 1.087 172 F CA 1.369 59.312 58.000 -0.096 0.000 1.340 172 F CB -1.269 37.756 39.000 0.041 0.000 1.031 172 F HN 0.027 nan 8.300 nan 0.000 0.500 173 G N -1.256 107.558 108.800 0.023 0.000 2.422 173 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 173 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 173 G C 1.760 176.596 174.900 -0.106 0.000 1.140 173 G CA 1.400 46.489 45.100 -0.019 0.000 0.775 173 G HN 0.285 nan 8.290 nan 0.000 0.545 174 T N 1.219 115.701 114.554 -0.120 0.000 2.777 174 T HA 0.006 4.356 4.350 -0.000 0.000 0.266 174 T C 2.450 177.050 174.700 -0.166 0.000 1.040 174 T CA 0.729 62.719 62.100 -0.183 0.000 1.141 174 T CB -0.180 68.567 68.868 -0.202 0.000 0.868 174 T HN 0.159 nan 8.240 nan 0.000 0.444 175 L N 0.780 121.880 121.223 -0.205 0.000 2.042 175 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 175 L C 2.622 179.320 176.870 -0.287 0.000 1.076 175 L CA 0.910 55.637 54.840 -0.189 0.000 0.749 175 L CB -0.743 41.213 42.059 -0.172 0.000 0.893 175 L HN 0.146 nan 8.230 nan 0.000 0.432 176 V N -0.167 119.448 119.914 -0.498 0.000 2.343 176 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 176 V C 2.473 178.483 176.094 -0.140 0.000 1.051 176 V CA 1.998 64.024 62.300 -0.457 0.000 1.036 176 V CB -0.483 31.088 31.823 -0.419 0.000 0.654 176 V HN 0.501 nan 8.190 nan 0.000 0.451 177 E N -0.455 119.637 120.200 -0.180 0.000 2.110 177 E HA -0.226 4.123 4.350 -0.000 0.000 0.193 177 E C 2.065 178.525 176.600 -0.233 0.000 0.988 177 E CA 1.466 57.729 56.400 -0.227 0.000 0.804 177 E CB -0.134 29.371 29.700 -0.326 0.000 0.745 177 E HN 0.568 nan 8.360 nan 0.000 0.458 178 F N -0.430 119.419 119.950 -0.169 0.000 2.163 178 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 178 F C 2.180 177.967 175.800 -0.022 0.000 1.094 178 F CA 1.385 59.311 58.000 -0.123 0.000 1.290 178 F CB -0.701 38.196 39.000 -0.172 0.000 1.017 178 F HN 0.142 nan 8.300 nan 0.000 0.483 179 Y N 0.368 120.721 120.300 0.087 0.000 2.151 179 Y HA -0.312 4.238 4.550 -0.000 0.000 0.284 179 Y C 2.247 178.178 175.900 0.052 0.000 1.166 179 Y CA 1.660 59.809 58.100 0.081 0.000 1.163 179 Y CB -0.294 38.227 38.460 0.102 0.000 0.974 179 Y HN -0.013 nan 8.280 nan 0.000 0.511 180 A N -0.367 122.495 122.820 0.070 0.000 2.169 180 A HA 0.005 4.325 4.320 -0.000 0.000 0.212 180 A C 1.049 178.606 177.584 -0.044 0.000 1.153 180 A CA 0.730 52.758 52.037 -0.014 0.000 0.756 180 A CB -0.564 18.492 19.000 0.094 0.000 0.813 180 A HN 0.696 nan 8.150 nan 0.000 0.471 181 N N -1.267 117.404 118.700 -0.048 0.000 2.735 181 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 181 N C -0.030 175.438 175.510 -0.069 0.000 1.083 181 N CA 1.102 54.120 53.050 -0.054 0.000 0.703 181 N CB -1.300 37.168 38.487 -0.033 0.000 1.005 181 N HN 0.559 nan 8.380 nan 0.000 0.550 182 K N 1.320 121.660 120.400 -0.100 0.000 2.363 182 K HA 0.159 4.479 4.320 -0.000 0.000 0.240 182 K C -0.147 176.372 176.600 -0.136 0.000 1.169 182 K CA -0.365 55.872 56.287 -0.083 0.000 1.131 182 K CB -0.302 32.157 32.500 -0.068 0.000 1.771 182 K HN 0.326 nan 8.250 nan 0.000 0.380 183 N N 1.968 120.593 118.700 -0.125 0.000 2.667 183 N HA -0.131 4.609 4.740 -0.000 0.000 0.263 183 N C -2.771 172.591 175.510 -0.248 0.000 1.038 183 N CA 0.342 53.310 53.050 -0.136 0.000 0.749 183 N CB -0.383 38.046 38.487 -0.097 0.000 0.892 183 N HN 0.426 nan 8.380 nan 0.000 0.546 184 P HA 0.300 nan 4.420 nan 0.000 0.274 184 P C -0.362 176.513 177.300 -0.708 0.000 1.237 184 P CA 0.062 62.662 63.100 -0.833 0.000 0.793 184 P CB 0.863 31.579 31.700 -1.641 0.000 0.977 185 D N -1.199 118.765 120.400 -0.727 0.000 2.779 185 D HA 0.265 4.905 4.640 -0.000 0.000 0.331 185 D C -1.246 174.907 176.300 -0.245 0.000 1.331 185 D CA -0.606 53.237 54.000 -0.261 0.000 0.866 185 D CB -0.111 40.653 40.800 -0.061 0.000 1.409 185 D HN 0.246 nan 8.370 nan 0.000 0.486 186 W N 0.086 121.442 121.300 0.092 0.000 2.862 186 W HA 0.335 4.995 4.660 -0.000 0.000 0.426 186 W C -0.213 176.321 176.519 0.025 0.000 0.950 186 W CA -0.368 57.044 57.345 0.112 0.000 2.150 186 W CB 0.686 30.247 29.460 0.168 0.000 1.161 186 W HN 0.059 nan 8.180 nan 0.000 0.696 187 E N 0.835 121.112 120.200 0.127 0.000 2.222 187 E HA 0.380 4.730 4.350 -0.000 0.000 0.267 187 E C -0.215 176.398 176.600 0.022 0.000 0.963 187 E CA -0.810 55.642 56.400 0.087 0.000 0.837 187 E CB 2.317 32.063 29.700 0.077 0.000 1.183 187 E HN -0.176 nan 8.360 nan 0.000 0.403 188 I N 0.801 121.373 120.570 0.005 0.000 2.330 188 I HA 0.265 4.435 4.170 -0.000 0.000 0.289 188 I C 1.182 177.258 176.117 -0.069 0.000 1.001 188 I CA -0.148 61.137 61.300 -0.026 0.000 1.193 188 I CB 0.308 38.304 38.000 -0.006 0.000 1.345 188 I HN 0.817 nan 8.210 nan 0.000 0.461 189 G N 5.434 114.217 108.800 -0.028 0.000 2.159 189 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.256 189 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.256 189 G C 1.034 175.969 174.900 0.057 0.000 0.977 189 G CA 0.485 45.599 45.100 0.025 0.000 0.652 189 G HN 0.734 nan 8.290 nan 0.000 0.531 190 E N 0.893 121.107 120.200 0.022 0.000 2.171 190 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 190 E C 1.337 177.975 176.600 0.062 0.000 0.997 190 E CA 1.784 58.214 56.400 0.050 0.000 0.810 190 E CB -0.436 29.280 29.700 0.026 0.000 0.738 190 E HN 0.434 nan 8.360 nan 0.000 0.467 191 D N 0.713 121.140 120.400 0.046 0.000 2.224 191 D HA -0.064 4.575 4.640 -0.000 0.000 0.205 191 D C 1.952 178.302 176.300 0.084 0.000 0.965 191 D CA 1.658 55.685 54.000 0.044 0.000 0.852 191 D CB 0.411 41.219 40.800 0.014 0.000 0.947 191 D HN 0.361 nan 8.370 nan 0.000 0.494 192 V N -2.626 117.376 119.914 0.147 0.000 3.605 192 V HA 0.230 4.350 4.120 -0.000 0.000 0.284 192 V C 0.247 176.506 176.094 0.275 0.000 1.386 192 V CA -0.535 61.906 62.300 0.234 0.000 1.053 192 V CB -0.624 31.383 31.823 0.306 0.000 0.857 192 V HN -0.098 nan 8.190 nan 0.000 0.436 193 Y N 3.322 123.588 120.300 -0.057 0.000 2.310 193 Y HA 0.475 5.025 4.550 -0.000 0.000 0.326 193 Y C 1.218 176.961 175.900 -0.262 0.000 1.151 193 Y CA 0.053 57.921 58.100 -0.387 0.000 1.195 193 Y CB 0.936 39.164 38.460 -0.388 0.000 1.210 193 Y HN 0.567 nan 8.280 nan 0.000 0.483 194 T N 5.143 119.186 114.554 -0.852 0.000 2.773 194 T HA -0.134 4.216 4.350 -0.000 0.000 0.474 194 T C -1.865 172.662 174.700 -0.287 0.000 0.782 194 T CA 0.095 61.829 62.100 -0.610 0.000 2.454 194 T CB -1.117 67.288 68.868 -0.773 0.000 1.629 194 T HN 0.677 nan 8.240 nan 0.000 0.500 195 P HA -0.081 nan 4.420 nan 0.000 0.220 195 P C 1.749 179.000 177.300 -0.081 0.000 1.144 195 P CA 1.615 64.665 63.100 -0.084 0.000 0.800 195 P CB -0.484 31.192 31.700 -0.040 0.000 0.772 196 G N -0.924 107.810 108.800 -0.109 0.000 2.551 196 G HA2 0.043 4.003 3.960 -0.000 0.000 0.216 196 G HA3 0.043 4.003 3.960 -0.000 0.000 0.216 196 G C 0.504 175.359 174.900 -0.074 0.000 1.137 196 G CA 0.148 45.201 45.100 -0.079 0.000 0.798 196 G HN 0.138 nan 8.290 nan 0.000 0.536 197 I N 1.123 121.630 120.570 -0.104 0.000 2.354 197 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 197 I C 0.009 176.096 176.117 -0.050 0.000 0.989 197 I CA -1.749 59.506 61.300 -0.075 0.000 1.188 197 I CB 0.842 38.789 38.000 -0.089 0.000 1.342 197 I HN -0.258 nan 8.210 nan 0.000 0.457 198 S N 3.287 118.974 115.700 -0.021 0.000 2.610 198 S HA 0.591 5.061 4.470 -0.000 0.000 0.273 198 S C 1.137 175.750 174.600 0.022 0.000 1.274 198 S CA 0.414 58.614 58.200 -0.001 0.000 1.023 198 S CB 1.264 64.465 63.200 0.001 0.000 0.962 198 S HN 1.158 nan 8.310 nan 0.000 0.523 199 G N 2.088 110.909 108.800 0.035 0.000 2.212 199 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.266 199 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.266 199 G C -0.117 174.846 174.900 0.105 0.000 0.978 199 G CA 0.521 45.655 45.100 0.057 0.000 0.632 199 G HN 0.781 nan 8.290 nan 0.000 0.537 200 D N 0.130 120.604 120.400 0.123 0.000 2.549 200 D HA 0.801 5.441 4.640 -0.000 0.000 0.270 200 D C 0.514 176.926 176.300 0.186 0.000 1.181 200 D CA 0.154 54.288 54.000 0.224 0.000 1.070 200 D CB 1.248 42.184 40.800 0.227 0.000 1.154 200 D HN 1.085 nan 8.370 nan 0.000 0.602 201 S N -1.867 113.874 115.700 0.068 0.000 2.661 201 S HA 0.270 4.740 4.470 -0.000 0.000 0.268 201 S C 0.156 174.312 174.600 -0.740 0.000 1.162 201 S CA -0.767 57.340 58.200 -0.155 0.000 0.817 201 S CB 0.734 63.893 63.200 -0.069 0.000 1.141 201 S HN 0.280 nan 8.310 nan 0.000 0.477 202 L N 0.679 121.436 121.223 -0.777 0.000 2.095 202 L HA 0.477 4.817 4.340 -0.000 0.000 0.204 202 L C 0.876 177.357 176.870 -0.649 0.000 1.080 202 L CA 1.531 55.839 54.840 -0.886 0.000 0.759 202 L CB -0.537 41.188 42.059 -0.556 0.000 0.914 202 L HN 0.715 nan 8.230 nan 0.000 0.439 203 R N -2.043 118.226 120.500 -0.384 0.000 2.707 203 R HA 0.430 4.770 4.340 -0.000 0.000 0.272 203 R C -1.224 175.136 176.300 0.101 0.000 1.011 203 R CA -0.488 55.566 56.100 -0.077 0.000 0.893 203 R CB 1.922 32.225 30.300 0.005 0.000 1.233 203 R HN -0.081 nan 8.270 nan 0.000 0.464 204 S N 1.397 117.251 115.700 0.257 0.000 2.473 204 S HA 0.345 4.815 4.470 -0.000 0.000 0.307 204 S C 0.675 175.322 174.600 0.078 0.000 1.094 204 S CA -0.606 57.706 58.200 0.187 0.000 1.070 204 S CB 1.228 64.523 63.200 0.159 0.000 1.019 204 S HN 0.645 nan 8.310 nan 0.000 0.480 205 M N 2.944 122.586 119.600 0.069 0.000 2.394 205 M HA 0.012 4.492 4.480 -0.000 0.000 0.266 205 M C 2.242 178.408 176.300 -0.224 0.000 1.098 205 M CA 0.864 56.185 55.300 0.034 0.000 1.149 205 M CB -0.338 32.405 32.600 0.237 0.000 1.369 205 M HN 0.787 nan 8.290 nan 0.000 0.450 206 S N -0.608 114.822 115.700 -0.449 0.000 2.406 206 S HA -0.087 4.383 4.470 -0.000 0.000 0.228 206 S C 0.611 174.840 174.600 -0.619 0.000 1.020 206 S CA 1.055 58.571 58.200 -1.139 0.000 0.965 206 S CB -0.084 62.475 63.200 -1.067 0.000 0.798 206 S HN 0.405 nan 8.310 nan 0.000 0.488 207 D N 0.895 121.111 120.400 -0.307 0.000 2.527 207 D HA 0.397 5.037 4.640 -0.000 0.000 0.242 207 D C -2.516 173.726 176.300 -0.096 0.000 1.285 207 D CA -1.990 51.899 54.000 -0.185 0.000 0.886 207 D CB 1.397 42.093 40.800 -0.173 0.000 1.402 207 D HN -0.087 nan 8.370 nan 0.000 0.528 208 P HA -0.085 nan 4.420 nan 0.000 0.218 208 P C 1.215 178.539 177.300 0.040 0.000 1.148 208 P CA 0.961 64.086 63.100 0.041 0.000 0.822 208 P CB 0.261 32.000 31.700 0.064 0.000 0.784 209 A N -0.065 122.763 122.820 0.014 0.000 2.125 209 A HA -0.192 4.127 4.320 -0.000 0.000 0.219 209 A C 2.236 179.776 177.584 -0.073 0.000 1.156 209 A CA 1.339 53.382 52.037 0.010 0.000 0.671 209 A CB -1.166 17.857 19.000 0.039 0.000 0.794 209 A HN 0.142 nan 8.150 nan 0.000 0.459 210 K N -1.258 119.024 120.400 -0.196 0.000 2.160 210 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 210 K C 0.420 176.691 176.600 -0.548 0.000 1.047 210 K CA 1.760 57.793 56.287 -0.423 0.000 0.930 210 K CB -0.225 31.912 32.500 -0.606 0.000 0.720 210 K HN 0.671 nan 8.250 nan 0.000 0.450 211 Y N -1.320 118.984 120.300 0.007 0.000 2.660 211 Y HA 0.274 4.824 4.550 0.000 0.000 0.254 211 Y C 1.006 176.912 175.900 0.011 0.000 1.176 211 Y CA -0.129 57.975 58.100 0.006 0.000 1.195 211 Y CB 1.448 39.904 38.460 -0.007 0.000 1.190 211 Y HN 0.227 nan 8.280 nan 0.000 0.535 212 G N -0.052 108.800 108.800 0.086 0.000 2.176 212 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 212 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 212 G C -0.329 174.623 174.900 0.087 0.000 0.979 212 G CA -0.025 45.122 45.100 0.078 0.000 0.641 212 G HN 0.276 nan 8.290 nan 0.000 0.530 213 D N 1.666 122.130 120.400 0.106 0.000 2.264 213 D HA 0.475 5.115 4.640 -0.000 0.000 0.249 213 D C -1.972 174.403 176.300 0.124 0.000 1.070 213 D CA -1.231 52.835 54.000 0.111 0.000 0.912 213 D CB 1.335 42.209 40.800 0.123 0.000 1.193 213 D HN 0.144 nan 8.370 nan 0.000 0.427 214 P HA 0.064 nan 4.420 nan 0.000 0.268 214 P C -0.075 177.346 177.300 0.201 0.000 1.205 214 P CA -0.103 63.102 63.100 0.176 0.000 0.771 214 P CB 0.661 32.468 31.700 0.178 0.000 0.858 215 D N -0.549 120.017 120.400 0.276 0.000 2.513 215 D HA 0.089 4.729 4.640 -0.000 0.000 0.222 215 D C 0.009 176.610 176.300 0.502 0.000 1.210 215 D CA 0.105 54.304 54.000 0.331 0.000 0.825 215 D CB -0.239 40.762 40.800 0.334 0.000 1.037 215 D HN 0.398 nan 8.370 nan 0.000 0.506 216 H N -0.759 118.477 119.070 0.277 0.000 3.046 216 H HA 0.087 4.643 4.556 -0.000 0.000 0.363 216 H C -0.855 174.588 175.328 0.192 0.000 1.203 216 H CA -0.565 55.597 56.048 0.191 0.000 1.169 216 H CB 1.283 30.973 29.762 -0.120 0.000 1.851 216 H HN -0.179 nan 8.280 nan 0.000 0.546 217 Y N 2.941 123.111 120.300 -0.217 0.000 2.333 217 Y HA -0.225 4.325 4.550 -0.000 0.000 0.290 217 Y C 2.468 178.436 175.900 0.113 0.000 1.144 217 Y CA 2.343 60.453 58.100 0.016 0.000 1.228 217 Y CB 0.100 38.540 38.460 -0.033 0.000 0.985 217 Y HN 0.584 nan 8.280 nan 0.000 0.542 218 S N -0.808 115.088 115.700 0.326 0.000 2.447 218 S HA -0.130 4.340 4.470 -0.000 0.000 0.233 218 S C 1.467 176.087 174.600 0.034 0.000 1.006 218 S CA 1.008 59.299 58.200 0.152 0.000 0.957 218 S CB -0.349 62.947 63.200 0.160 0.000 0.773 218 S HN 0.486 nan 8.310 nan 0.000 0.507 219 K N 0.840 121.288 120.400 0.080 0.000 2.397 219 K HA 0.230 4.550 4.320 -0.000 0.000 0.202 219 K C 0.522 177.150 176.600 0.047 0.000 1.022 219 K CA -0.355 55.973 56.287 0.068 0.000 1.141 219 K CB 0.256 32.833 32.500 0.128 0.000 0.857 219 K HN 0.323 nan 8.250 nan 0.000 0.514 220 R N 1.295 121.765 120.500 -0.050 0.000 2.570 220 R HA -0.040 4.300 4.340 -0.000 0.000 0.277 220 R C -0.785 175.499 176.300 -0.027 0.000 1.039 220 R CA -0.168 55.885 56.100 -0.077 0.000 1.065 220 R CB 0.262 30.328 30.300 -0.390 0.000 0.964 220 R HN -0.007 nan 8.270 nan 0.000 0.428 221 Y N 3.734 123.999 120.300 -0.058 0.000 2.402 221 Y HA 0.036 4.586 4.550 -0.000 0.000 0.333 221 Y C 0.729 176.586 175.900 -0.070 0.000 1.076 221 Y CA 0.488 58.563 58.100 -0.041 0.000 1.299 221 Y CB 1.146 39.605 38.460 -0.002 0.000 1.197 221 Y HN 0.740 nan 8.280 nan 0.000 0.517 222 T N 1.373 115.461 114.554 -0.777 0.000 3.054 222 T HA 0.339 4.689 4.350 -0.000 0.000 0.255 222 T C 1.039 175.332 174.700 -0.678 0.000 1.035 222 T CA 0.162 61.919 62.100 -0.572 0.000 0.941 222 T CB -0.184 68.487 68.868 -0.329 0.000 1.026 222 T HN 0.718 nan 8.240 nan 0.000 0.533 223 G N 0.919 108.926 108.800 -1.321 0.000 2.468 223 G HA2 0.353 4.313 3.960 -0.000 0.000 0.264 223 G HA3 0.353 4.313 3.960 -0.000 0.000 0.264 223 G C 0.627 175.412 174.900 -0.193 0.000 1.460 223 G CA 0.283 44.999 45.100 -0.640 0.000 1.060 223 G HN 0.231 nan 8.290 nan 0.000 0.543 224 T N -0.078 114.527 114.554 0.086 0.000 2.969 224 T HA 0.135 4.485 4.350 -0.000 0.000 0.250 224 T C 1.071 175.885 174.700 0.190 0.000 1.021 224 T CA 0.199 62.372 62.100 0.121 0.000 1.003 224 T CB 0.013 68.917 68.868 0.060 0.000 1.040 224 T HN 0.646 nan 8.240 nan 0.000 0.492 225 Q N 1.436 121.398 119.800 0.271 0.000 2.492 225 Q HA 0.293 4.633 4.340 -0.000 0.000 0.238 225 Q C -0.178 175.900 176.000 0.130 0.000 1.045 225 Q CA -0.270 55.621 55.803 0.147 0.000 0.934 225 Q CB 0.024 28.803 28.738 0.068 0.000 1.276 225 Q HN 0.016 nan 8.270 nan 0.000 0.521 226 D N 0.388 120.836 120.400 0.079 0.000 2.686 226 D HA -0.262 4.378 4.640 -0.000 0.000 0.235 226 D C -1.038 175.313 176.300 0.085 0.000 1.160 226 D CA 1.321 55.378 54.000 0.095 0.000 0.645 226 D CB -1.797 39.048 40.800 0.076 0.000 1.039 226 D HN 0.930 nan 8.370 nan 0.000 0.423 227 N N -1.041 117.706 118.700 0.078 0.000 2.708 227 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 227 N C 0.818 176.347 175.510 0.033 0.000 1.097 227 N CA 1.527 54.602 53.050 0.041 0.000 0.710 227 N CB -1.162 37.317 38.487 -0.014 0.000 1.032 227 N HN 0.910 nan 8.380 nan 0.000 0.551 228 G N -1.843 107.021 108.800 0.107 0.000 2.165 228 G HA2 0.156 4.116 3.960 -0.000 0.000 0.226 228 G HA3 0.156 4.116 3.960 -0.000 0.000 0.226 228 G C 0.764 175.788 174.900 0.207 0.000 1.035 228 G CA 0.439 45.615 45.100 0.126 0.000 0.744 228 G HN 1.512 nan 8.290 nan 0.000 0.501 229 G N -2.299 106.648 108.800 0.244 0.000 2.182 229 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.248 229 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.248 229 G C 1.254 176.212 174.900 0.097 0.000 1.042 229 G CA 0.751 45.974 45.100 0.205 0.000 0.775 229 G HN 1.453 nan 8.290 nan 0.000 0.501 230 V N -0.591 119.312 119.914 -0.020 0.000 2.469 230 V HA -0.195 3.925 4.120 -0.000 0.000 0.251 230 V C 2.294 178.289 176.094 -0.164 0.000 1.064 230 V CA 2.826 65.023 62.300 -0.172 0.000 1.066 230 V CB -0.416 31.120 31.823 -0.477 0.000 0.667 230 V HN 0.716 nan 8.190 nan 0.000 0.461 231 H N -1.826 117.262 119.070 0.030 0.000 2.553 231 H HA 0.254 4.810 4.556 -0.000 0.000 0.265 231 H C 1.812 177.175 175.328 0.059 0.000 0.964 231 H CA 0.546 56.635 56.048 0.068 0.000 1.156 231 H CB 0.205 30.002 29.762 0.058 0.000 1.411 231 H HN 0.381 nan 8.280 nan 0.000 0.558 232 I N -0.127 120.528 120.570 0.143 0.000 2.681 232 I HA -0.111 4.059 4.170 -0.000 0.000 0.247 232 I C 1.430 177.642 176.117 0.158 0.000 1.091 232 I CA 0.351 61.715 61.300 0.107 0.000 1.442 232 I CB 0.024 38.031 38.000 0.012 0.000 1.219 232 I HN 0.125 nan 8.210 nan 0.000 0.451 233 N N 1.124 119.943 118.700 0.199 0.000 2.573 233 N HA -0.103 4.637 4.740 -0.000 0.000 0.187 233 N C 1.843 177.555 175.510 0.338 0.000 1.107 233 N CA 1.292 54.516 53.050 0.290 0.000 0.918 233 N CB -0.289 38.384 38.487 0.309 0.000 0.966 233 N HN 0.383 nan 8.380 nan 0.000 0.448 234 S N -0.680 115.152 115.700 0.220 0.000 2.447 234 S HA -0.033 4.437 4.470 -0.000 0.000 0.233 234 S C 2.103 176.769 174.600 0.109 0.000 1.006 234 S CA 0.862 59.153 58.200 0.152 0.000 0.957 234 S CB -0.714 62.562 63.200 0.126 0.000 0.773 234 S HN 0.316 nan 8.310 nan 0.000 0.507 235 G N 2.183 111.063 108.800 0.133 0.000 2.450 235 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.220 235 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.220 235 G C 1.318 176.265 174.900 0.078 0.000 1.130 235 G CA 0.952 46.113 45.100 0.103 0.000 0.760 235 G HN 0.589 nan 8.290 nan 0.000 0.557 236 I N 0.795 121.439 120.570 0.124 0.000 2.179 236 I HA -0.142 4.028 4.170 -0.000 0.000 0.242 236 I C 2.494 178.568 176.117 -0.070 0.000 1.088 236 I CA 0.620 61.981 61.300 0.102 0.000 1.357 236 I CB -0.182 37.997 38.000 0.297 0.000 1.051 236 I HN 0.064 nan 8.210 nan 0.000 0.409 237 I N 0.845 121.313 120.570 -0.170 0.000 2.252 237 I HA -0.231 3.938 4.170 -0.000 0.000 0.245 237 I C 2.195 178.214 176.117 -0.164 0.000 1.102 237 I CA 1.495 62.660 61.300 -0.225 0.000 1.385 237 I CB -1.763 36.098 38.000 -0.231 0.000 1.064 237 I HN 0.297 nan 8.210 nan 0.000 0.414 238 N N 1.323 119.969 118.700 -0.089 0.000 2.104 238 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 238 N C 1.840 177.307 175.510 -0.070 0.000 1.024 238 N CA 1.244 54.259 53.050 -0.058 0.000 0.853 238 N CB -0.298 38.198 38.487 0.014 0.000 1.008 238 N HN 0.287 nan 8.380 nan 0.000 0.424 239 K N 1.144 121.488 120.400 -0.093 0.000 2.025 239 K HA 0.087 4.407 4.320 -0.000 0.000 0.207 239 K C 1.827 178.326 176.600 -0.169 0.000 1.049 239 K CA 1.298 57.506 56.287 -0.132 0.000 0.933 239 K CB -0.644 31.749 32.500 -0.179 0.000 0.714 239 K HN 0.092 nan 8.250 nan 0.000 0.438 240 A N 0.648 123.319 122.820 -0.249 0.000 1.892 240 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 240 A C 2.397 179.803 177.584 -0.298 0.000 1.188 240 A CA 2.390 54.201 52.037 -0.376 0.000 0.631 240 A CB -1.224 17.326 19.000 -0.750 0.000 0.822 240 A HN 0.452 nan 8.150 nan 0.000 0.447 241 A N -1.686 120.974 122.820 -0.266 0.000 1.898 241 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 241 A C 2.155 179.594 177.584 -0.241 0.000 1.181 241 A CA 1.617 53.483 52.037 -0.286 0.000 0.620 241 A CB -0.853 17.864 19.000 -0.470 0.000 0.819 241 A HN 0.800 nan 8.150 nan 0.000 0.442 242 Y N 0.411 120.495 120.300 -0.360 0.000 2.165 242 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 242 Y C 1.908 177.491 175.900 -0.528 0.000 1.155 242 Y CA 1.952 59.664 58.100 -0.648 0.000 1.164 242 Y CB -0.227 37.892 38.460 -0.568 0.000 0.978 242 Y HN 0.221 nan 8.280 nan 0.000 0.513 243 L N -0.340 120.627 121.223 -0.426 0.000 2.027 243 L HA -0.208 4.132 4.340 -0.000 0.000 0.206 243 L C 2.423 179.093 176.870 -0.333 0.000 1.074 243 L CA 1.342 55.950 54.840 -0.387 0.000 0.745 243 L CB -0.520 41.424 42.059 -0.192 0.000 0.898 243 L HN 0.269 nan 8.230 nan 0.000 0.433 244 I N -0.941 119.490 120.570 -0.231 0.000 2.194 244 I HA -0.369 3.801 4.170 -0.000 0.000 0.246 244 I C 2.821 178.832 176.117 -0.177 0.000 1.093 244 I CA 1.610 62.832 61.300 -0.130 0.000 1.355 244 I CB -0.326 37.673 38.000 -0.002 0.000 1.046 244 I HN 0.250 nan 8.210 nan 0.000 0.413 245 S N -0.130 115.409 115.700 -0.269 0.000 2.335 245 S HA -0.154 4.316 4.470 -0.000 0.000 0.217 245 S C 1.970 176.365 174.600 -0.343 0.000 1.032 245 S CA 1.176 59.228 58.200 -0.248 0.000 0.985 245 S CB 0.038 63.156 63.200 -0.136 0.000 0.896 245 S HN 0.357 nan 8.310 nan 0.000 0.445 246 Q N 0.194 119.618 119.800 -0.625 0.000 2.391 246 Q HA 0.342 4.682 4.340 -0.000 0.000 0.211 246 Q C 1.249 176.990 176.000 -0.433 0.000 0.908 246 Q CA 0.707 56.146 55.803 -0.606 0.000 0.920 246 Q CB -0.020 28.062 28.738 -1.094 0.000 1.056 246 Q HN 0.646 nan 8.270 nan 0.000 0.523 247 G N -0.293 108.262 108.800 -0.408 0.000 2.757 247 G HA2 0.222 4.182 3.960 -0.000 0.000 0.638 247 G HA3 0.222 4.182 3.960 -0.000 0.000 0.638 247 G C 0.012 174.789 174.900 -0.204 0.000 1.344 247 G CA -0.119 44.838 45.100 -0.239 0.000 0.855 247 G HN 0.772 nan 8.290 nan 0.000 0.537 248 G N -2.438 106.303 108.800 -0.099 0.000 2.351 248 G HA2 0.585 4.545 3.960 -0.000 0.000 0.353 248 G HA3 0.585 4.545 3.960 -0.000 0.000 0.353 248 G C -0.641 174.263 174.900 0.008 0.000 1.358 248 G CA 0.496 45.575 45.100 -0.035 0.000 0.995 248 G HN 1.778 nan 8.290 nan 0.000 0.611 249 T N 0.591 115.167 114.554 0.037 0.000 2.770 249 T HA 0.617 4.967 4.350 -0.000 0.000 0.283 249 T C -0.800 173.969 174.700 0.115 0.000 0.988 249 T CA -0.097 62.038 62.100 0.058 0.000 0.957 249 T CB 1.110 69.992 68.868 0.025 0.000 0.930 249 T HN 0.820 nan 8.240 nan 0.000 0.443 250 H N 1.857 120.943 119.070 0.026 0.000 2.744 250 H HA 0.335 4.891 4.556 -0.000 0.000 0.339 250 H C -0.758 174.651 175.328 0.134 0.000 1.004 250 H CA -0.988 55.077 56.048 0.028 0.000 1.257 250 H CB 0.247 30.060 29.762 0.084 0.000 1.552 250 H HN 0.709 nan 8.280 nan 0.000 0.522 251 Y N 3.107 123.215 120.300 -0.321 0.000 3.491 251 Y HA -0.271 4.279 4.550 -0.000 0.000 0.215 251 Y C 1.684 177.534 175.900 -0.083 0.000 1.219 251 Y CA 1.530 59.493 58.100 -0.227 0.000 1.485 251 Y CB -1.543 36.760 38.460 -0.262 0.000 1.450 251 Y HN 1.113 nan 8.280 nan 0.000 0.603 252 G N -2.104 106.716 108.800 0.033 0.000 2.212 252 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.266 252 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.266 252 G C -0.019 174.917 174.900 0.060 0.000 0.978 252 G CA 0.034 45.159 45.100 0.041 0.000 0.632 252 G HN 0.626 nan 8.290 nan 0.000 0.537 253 V N 1.879 121.849 119.914 0.094 0.000 2.383 253 V HA 0.576 4.696 4.120 -0.000 0.000 0.275 253 V C 0.612 176.755 176.094 0.081 0.000 1.036 253 V CA -0.082 62.274 62.300 0.094 0.000 0.889 253 V CB 1.580 33.478 31.823 0.126 0.000 0.985 253 V HN 0.325 nan 8.190 nan 0.000 0.459 254 S N 4.149 119.879 115.700 0.051 0.000 2.525 254 S HA 0.621 5.091 4.470 -0.000 0.000 0.278 254 S C -0.264 174.348 174.600 0.019 0.000 1.234 254 S CA -0.509 57.709 58.200 0.031 0.000 1.058 254 S CB 1.496 64.705 63.200 0.016 0.000 0.983 254 S HN 0.493 nan 8.310 nan 0.000 0.495 255 V N 3.572 123.485 119.914 -0.001 0.000 2.531 255 V HA 0.367 4.487 4.120 -0.000 0.000 0.301 255 V C -0.236 175.828 176.094 -0.050 0.000 1.034 255 V CA -0.859 61.427 62.300 -0.024 0.000 0.865 255 V CB 1.748 33.546 31.823 -0.041 0.000 0.995 255 V HN 0.649 nan 8.190 nan 0.000 0.424 256 V N 3.713 123.599 119.914 -0.047 0.000 2.461 256 V HA 0.503 4.623 4.120 -0.000 0.000 0.275 256 V C 1.130 177.171 176.094 -0.088 0.000 1.047 256 V CA 0.016 62.279 62.300 -0.061 0.000 0.955 256 V CB 1.399 33.193 31.823 -0.048 0.000 0.988 256 V HN 1.013 nan 8.190 nan 0.000 0.471 257 G N 3.797 112.528 108.800 -0.116 0.000 2.442 257 G HA2 0.414 4.374 3.960 -0.000 0.000 0.249 257 G HA3 0.414 4.374 3.960 -0.000 0.000 0.249 257 G C 0.612 175.441 174.900 -0.118 0.000 1.263 257 G CA -0.322 44.689 45.100 -0.148 0.000 0.846 257 G HN 0.984 nan 8.290 nan 0.000 0.555 258 I N -0.163 120.337 120.570 -0.116 0.000 4.082 258 I HA 0.529 4.699 4.170 -0.000 0.000 0.337 258 I C 0.861 176.921 176.117 -0.095 0.000 1.352 258 I CA 0.128 61.361 61.300 -0.112 0.000 1.097 258 I CB -0.150 37.771 38.000 -0.133 0.000 1.048 258 I HN 0.913 nan 8.210 nan 0.000 0.393 259 G N 3.033 111.778 108.800 -0.092 0.000 2.746 259 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.685 259 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.685 259 G C 0.547 175.427 174.900 -0.033 0.000 1.350 259 G CA -0.074 44.985 45.100 -0.070 0.000 0.837 259 G HN 0.641 nan 8.290 nan 0.000 0.564 260 R N 0.080 120.558 120.500 -0.036 0.000 2.092 260 R HA -0.030 4.310 4.340 -0.000 0.000 0.231 260 R C 1.646 177.964 176.300 0.029 0.000 1.119 260 R CA 2.052 58.139 56.100 -0.020 0.000 0.970 260 R CB -0.390 29.845 30.300 -0.108 0.000 0.864 260 R HN 0.478 nan 8.270 nan 0.000 0.440 261 D N 0.963 121.382 120.400 0.031 0.000 2.084 261 D HA -0.106 4.534 4.640 -0.000 0.000 0.194 261 D C 1.754 178.132 176.300 0.129 0.000 0.990 261 D CA 1.780 55.825 54.000 0.075 0.000 0.826 261 D CB 0.088 40.915 40.800 0.045 0.000 0.971 261 D HN 0.303 nan 8.370 nan 0.000 0.453 262 K N -0.165 120.299 120.400 0.106 0.000 2.057 262 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 262 K C 2.030 178.766 176.600 0.227 0.000 1.049 262 K CA 0.563 56.947 56.287 0.163 0.000 0.931 262 K CB -0.223 32.272 32.500 -0.007 0.000 0.714 262 K HN 0.088 nan 8.250 nan 0.000 0.440 263 L N 1.196 122.520 121.223 0.168 0.000 1.989 263 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 263 L C 2.180 179.223 176.870 0.290 0.000 1.071 263 L CA 2.261 57.230 54.840 0.216 0.000 0.749 263 L CB -1.085 41.026 42.059 0.087 0.000 0.890 263 L HN 0.211 nan 8.230 nan 0.000 0.431 264 G N -1.018 107.929 108.800 0.245 0.000 2.446 264 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 264 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 264 G C 1.734 177.005 174.900 0.619 0.000 1.168 264 G CA 1.027 46.377 45.100 0.416 0.000 0.771 264 G HN 0.388 nan 8.290 nan 0.000 0.551 265 K N -0.161 120.526 120.400 0.479 0.000 2.057 265 K HA 0.114 4.434 4.320 -0.000 0.000 0.206 265 K C 2.441 179.295 176.600 0.423 0.000 1.050 265 K CA 0.791 57.349 56.287 0.450 0.000 0.935 265 K CB -0.241 32.463 32.500 0.340 0.000 0.715 265 K HN 0.364 nan 8.250 nan 0.000 0.439 266 I N -0.459 120.352 120.570 0.402 0.000 2.315 266 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 266 I C 1.628 177.902 176.117 0.261 0.000 1.117 266 I CA 1.075 62.559 61.300 0.306 0.000 1.404 266 I CB -0.132 38.042 38.000 0.289 0.000 1.071 266 I HN 0.089 nan 8.210 nan 0.000 0.419 267 F N -0.385 119.733 119.950 0.279 0.000 2.146 267 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 267 F C 2.481 178.506 175.800 0.375 0.000 1.096 267 F CA 1.649 59.824 58.000 0.291 0.000 1.275 267 F CB -0.573 38.525 39.000 0.164 0.000 1.008 267 F HN 0.013 nan 8.300 nan 0.000 0.480 268 Y N 0.844 121.441 120.300 0.494 0.000 2.181 268 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 268 Y C 2.721 178.672 175.900 0.086 0.000 1.146 268 Y CA 1.860 60.068 58.100 0.180 0.000 1.164 268 Y CB -0.346 38.056 38.460 -0.097 0.000 0.982 268 Y HN -0.097 nan 8.280 nan 0.000 0.515 269 R N 0.203 120.814 120.500 0.185 0.000 2.075 269 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 269 R C 2.351 178.645 176.300 -0.010 0.000 1.126 269 R CA 1.288 57.419 56.100 0.051 0.000 0.963 269 R CB -0.560 29.825 30.300 0.142 0.000 0.858 269 R HN 0.422 nan 8.270 nan 0.000 0.435 270 A N 1.276 124.138 122.820 0.069 0.000 1.877 270 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 270 A C 2.054 179.643 177.584 0.009 0.000 1.186 270 A CA 1.409 53.499 52.037 0.089 0.000 0.620 270 A CB -0.748 18.211 19.000 -0.068 0.000 0.822 270 A HN 0.401 nan 8.150 nan 0.000 0.443 271 L N 0.462 121.668 121.223 -0.028 0.000 1.990 271 L HA -0.184 4.156 4.340 -0.000 0.000 0.213 271 L C 2.698 179.453 176.870 -0.192 0.000 1.072 271 L CA 3.201 57.995 54.840 -0.078 0.000 0.755 271 L CB -0.905 41.112 42.059 -0.070 0.000 0.889 271 L HN 0.573 nan 8.230 nan 0.000 0.432 272 T N -4.779 109.563 114.554 -0.353 0.000 3.054 272 T HA -0.011 4.339 4.350 -0.000 0.000 0.259 272 T C 1.635 176.164 174.700 -0.286 0.000 1.092 272 T CA 0.644 62.527 62.100 -0.362 0.000 1.121 272 T CB -0.010 68.523 68.868 -0.557 0.000 0.912 272 T HN 0.381 nan 8.240 nan 0.000 0.489 273 Q N -0.785 118.807 119.800 -0.346 0.000 2.431 273 Q HA 0.272 4.612 4.340 -0.000 0.000 0.244 273 Q C 0.945 176.613 176.000 -0.554 0.000 0.880 273 Q CA 0.663 56.150 55.803 -0.527 0.000 0.954 273 Q CB 0.305 28.472 28.738 -0.951 0.000 1.105 273 Q HN 0.663 nan 8.270 nan 0.000 0.558 274 Y N -0.251 120.006 120.300 -0.071 0.000 2.526 274 Y HA 0.294 4.844 4.550 -0.000 0.000 0.265 274 Y C 0.951 176.820 175.900 -0.052 0.000 1.092 274 Y CA -0.393 57.670 58.100 -0.061 0.000 1.277 274 Y CB 0.622 39.038 38.460 -0.073 0.000 1.228 274 Y HN -0.128 nan 8.280 nan 0.000 0.507 275 L N 1.393 122.666 121.223 0.084 0.000 2.439 275 L HA 0.285 4.625 4.340 -0.000 0.000 0.269 275 L C 0.736 177.626 176.870 0.032 0.000 1.179 275 L CA -0.040 54.833 54.840 0.054 0.000 0.828 275 L CB 0.791 42.879 42.059 0.048 0.000 1.106 275 L HN 0.182 nan 8.230 nan 0.000 0.467 276 T N -1.653 112.924 114.554 0.038 0.000 2.910 276 T HA 0.432 4.782 4.350 -0.000 0.000 0.287 276 T C -2.223 172.501 174.700 0.039 0.000 1.050 276 T CA -1.860 60.258 62.100 0.030 0.000 1.011 276 T CB 1.866 70.750 68.868 0.027 0.000 1.195 276 T HN 0.225 nan 8.240 nan 0.000 0.540 277 P HA 0.030 nan 4.420 nan 0.000 0.218 277 P C 0.999 178.332 177.300 0.054 0.000 1.148 277 P CA 1.113 64.239 63.100 0.043 0.000 0.822 277 P CB 0.005 31.723 31.700 0.031 0.000 0.784 278 T N -1.394 113.188 114.554 0.046 0.000 3.174 278 T HA 0.179 4.529 4.350 -0.000 0.000 0.269 278 T C 0.485 175.218 174.700 0.054 0.000 1.017 278 T CA -0.074 62.054 62.100 0.047 0.000 0.899 278 T CB -0.359 68.529 68.868 0.033 0.000 1.077 278 T HN -0.039 nan 8.240 nan 0.000 0.552 279 S N 3.631 119.370 115.700 0.064 0.000 2.558 279 S HA 0.115 4.585 4.470 -0.000 0.000 0.288 279 S C 0.666 175.332 174.600 0.110 0.000 1.318 279 S CA -0.285 57.959 58.200 0.072 0.000 1.056 279 S CB 0.198 63.444 63.200 0.077 0.000 0.853 279 S HN 0.728 nan 8.310 nan 0.000 0.505 280 N N 0.923 119.690 118.700 0.111 0.000 2.741 280 N HA 0.339 5.079 4.740 -0.000 0.000 0.310 280 N C 0.024 175.706 175.510 0.287 0.000 1.295 280 N CA -0.840 52.311 53.050 0.169 0.000 0.893 280 N CB 0.163 38.697 38.487 0.079 0.000 1.247 280 N HN 0.287 nan 8.380 nan 0.000 0.596 281 F N 0.496 120.472 119.950 0.044 0.000 2.171 281 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 281 F C 3.031 178.790 175.800 -0.068 0.000 1.090 281 F CA 0.988 59.009 58.000 0.035 0.000 1.293 281 F CB -1.122 37.901 39.000 0.037 0.000 1.013 281 F HN 0.631 nan 8.300 nan 0.000 0.486 282 S N -0.466 115.281 115.700 0.079 0.000 2.402 282 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 282 S C 1.870 176.414 174.600 -0.092 0.000 1.021 282 S CA 1.194 59.360 58.200 -0.056 0.000 0.974 282 S CB -0.261 62.897 63.200 -0.070 0.000 0.800 282 S HN 0.503 nan 8.310 nan 0.000 0.484 283 Q N 0.037 119.816 119.800 -0.035 0.000 2.172 283 Q HA 0.052 4.392 4.340 -0.000 0.000 0.200 283 Q C 2.146 178.086 176.000 -0.099 0.000 0.964 283 Q CA 1.276 57.044 55.803 -0.059 0.000 0.855 283 Q CB -0.298 28.433 28.738 -0.011 0.000 0.918 283 Q HN 0.546 nan 8.270 nan 0.000 0.444 284 L N 0.886 122.068 121.223 -0.069 0.000 2.083 284 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 284 L C 2.301 178.942 176.870 -0.382 0.000 1.083 284 L CA 1.710 56.478 54.840 -0.119 0.000 0.752 284 L CB -0.348 41.717 42.059 0.011 0.000 0.899 284 L HN 0.051 nan 8.230 nan 0.000 0.433 285 R N -0.320 119.828 120.500 -0.586 0.000 2.080 285 R HA -0.206 4.134 4.340 -0.000 0.000 0.236 285 R C 2.165 178.099 176.300 -0.610 0.000 1.137 285 R CA 1.721 57.190 56.100 -1.050 0.000 0.943 285 R CB -0.534 29.267 30.300 -0.831 0.000 0.846 285 R HN 0.512 nan 8.270 nan 0.000 0.431 286 A N 0.506 123.101 122.820 -0.375 0.000 1.933 286 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 286 A C 2.332 179.724 177.584 -0.321 0.000 1.175 286 A CA 1.712 53.574 52.037 -0.291 0.000 0.628 286 A CB -0.690 18.180 19.000 -0.216 0.000 0.814 286 A HN 0.586 nan 8.150 nan 0.000 0.444 287 A N -0.182 122.459 122.820 -0.298 0.000 1.873 287 A HA 0.214 4.533 4.320 -0.000 0.000 0.215 287 A C 2.509 179.926 177.584 -0.279 0.000 1.186 287 A CA 1.938 53.808 52.037 -0.278 0.000 0.616 287 A CB -1.005 17.936 19.000 -0.099 0.000 0.823 287 A HN 1.023 nan 8.150 nan 0.000 0.442 288 A N -0.588 122.037 122.820 -0.324 0.000 1.902 288 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 288 A C 2.235 179.709 177.584 -0.184 0.000 1.181 288 A CA 1.769 53.622 52.037 -0.308 0.000 0.623 288 A CB -0.900 17.872 19.000 -0.380 0.000 0.818 288 A HN 0.360 nan 8.150 nan 0.000 0.443 289 V N -0.161 119.624 119.914 -0.215 0.000 2.295 289 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 289 V C 2.766 178.776 176.094 -0.140 0.000 1.049 289 V CA 2.401 64.615 62.300 -0.143 0.000 1.024 289 V CB -0.707 31.020 31.823 -0.160 0.000 0.648 289 V HN 0.733 nan 8.190 nan 0.000 0.447 290 Q N 0.357 120.009 119.800 -0.246 0.000 2.124 290 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 290 Q C 2.272 178.163 176.000 -0.182 0.000 0.977 290 Q CA 2.315 57.932 55.803 -0.310 0.000 0.850 290 Q CB -0.407 27.968 28.738 -0.605 0.000 0.901 290 Q HN 0.621 nan 8.270 nan 0.000 0.429 291 S N 0.133 115.780 115.700 -0.088 0.000 2.356 291 S HA -0.117 4.353 4.470 -0.000 0.000 0.223 291 S C 1.960 176.601 174.600 0.067 0.000 1.032 291 S CA 1.027 59.289 58.200 0.103 0.000 1.005 291 S CB -0.646 62.631 63.200 0.129 0.000 0.867 291 S HN 0.608 nan 8.310 nan 0.000 0.449 292 A N 1.222 124.092 122.820 0.083 0.000 1.933 292 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 292 A C 2.308 179.979 177.584 0.145 0.000 1.175 292 A CA 1.928 54.089 52.037 0.207 0.000 0.628 292 A CB -1.225 17.888 19.000 0.189 0.000 0.814 292 A HN 0.462 nan 8.150 nan 0.000 0.444 293 T N 0.222 114.805 114.554 0.048 0.000 2.708 293 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 293 T C 1.529 176.230 174.700 0.000 0.000 1.037 293 T CA 1.562 63.676 62.100 0.022 0.000 1.146 293 T CB -0.418 68.437 68.868 -0.021 0.000 0.865 293 T HN 0.468 nan 8.240 nan 0.000 0.435 294 D N 1.101 121.495 120.400 -0.009 0.000 2.104 294 D HA -0.039 4.601 4.640 -0.000 0.000 0.194 294 D C 2.081 178.325 176.300 -0.094 0.000 0.994 294 D CA 0.968 54.959 54.000 -0.014 0.000 0.830 294 D CB -0.339 40.492 40.800 0.051 0.000 0.959 294 D HN 0.328 nan 8.370 nan 0.000 0.452 295 L N -1.462 119.640 121.223 -0.202 0.000 2.127 295 L HA -0.055 4.284 4.340 -0.000 0.000 0.203 295 L C 1.564 178.026 176.870 -0.680 0.000 1.080 295 L CA 0.858 55.382 54.840 -0.526 0.000 0.768 295 L CB -0.147 41.370 42.059 -0.903 0.000 0.924 295 L HN 0.082 nan 8.230 nan 0.000 0.444 296 Y N -0.757 119.563 120.300 0.034 0.000 2.471 296 Y HA 0.465 5.015 4.550 -0.000 0.000 0.249 296 Y C 1.036 176.945 175.900 0.016 0.000 1.116 296 Y CA -0.077 58.038 58.100 0.025 0.000 1.240 296 Y CB 0.869 39.345 38.460 0.027 0.000 1.251 296 Y HN 0.103 nan 8.280 nan 0.000 0.527 297 G N 0.800 109.661 108.800 0.102 0.000 2.777 297 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.686 297 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.686 297 G C 0.646 175.586 174.900 0.066 0.000 1.177 297 G CA -0.135 45.005 45.100 0.068 0.000 0.775 297 G HN 0.397 nan 8.290 nan 0.000 0.613 298 S N -0.565 115.156 115.700 0.035 0.000 2.420 298 S HA -0.133 4.337 4.470 -0.000 0.000 0.237 298 S C 2.034 176.649 174.600 0.024 0.000 1.023 298 S CA 2.489 60.703 58.200 0.022 0.000 0.991 298 S CB -0.303 62.900 63.200 0.005 0.000 0.792 298 S HN 2.310 nan 8.310 nan 0.000 0.488 299 T N -0.020 114.551 114.554 0.029 0.000 3.176 299 T HA 0.361 4.711 4.350 -0.000 0.000 0.263 299 T C 0.555 175.274 174.700 0.031 0.000 1.021 299 T CA -0.050 62.064 62.100 0.024 0.000 0.905 299 T CB -0.305 68.573 68.868 0.018 0.000 1.057 299 T HN 0.497 nan 8.240 nan 0.000 0.558 300 S N 0.632 116.362 115.700 0.050 0.000 2.600 300 S HA 0.240 4.710 4.470 -0.000 0.000 0.265 300 S C 1.258 175.868 174.600 0.018 0.000 1.325 300 S CA -0.545 57.685 58.200 0.049 0.000 1.002 300 S CB 1.483 64.748 63.200 0.108 0.000 0.921 300 S HN 0.258 nan 8.310 nan 0.000 0.554 301 Q N 0.754 120.547 119.800 -0.012 0.000 2.079 301 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 301 Q C 1.670 177.643 176.000 -0.046 0.000 0.974 301 Q CA 2.034 57.819 55.803 -0.031 0.000 0.840 301 Q CB -0.622 28.086 28.738 -0.050 0.000 0.898 301 Q HN 0.858 nan 8.270 nan 0.000 0.430 302 E N -0.578 119.566 120.200 -0.093 0.000 2.065 302 E HA -0.183 4.167 4.350 -0.000 0.000 0.201 302 E C 1.972 178.580 176.600 0.012 0.000 1.016 302 E CA 1.764 58.097 56.400 -0.112 0.000 0.818 302 E CB -0.461 29.045 29.700 -0.324 0.000 0.749 302 E HN 0.202 nan 8.360 nan 0.000 0.453 303 V N 0.597 120.543 119.914 0.053 0.000 2.427 303 V HA -0.257 3.862 4.120 -0.000 0.000 0.248 303 V C 2.106 178.223 176.094 0.038 0.000 1.051 303 V CA 1.684 64.019 62.300 0.059 0.000 1.048 303 V CB -0.709 31.148 31.823 0.057 0.000 0.666 303 V HN 0.381 nan 8.190 nan 0.000 0.456 304 A N -0.677 122.157 122.820 0.023 0.000 1.877 304 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 304 A C 2.502 180.102 177.584 0.027 0.000 1.186 304 A CA 2.234 54.283 52.037 0.020 0.000 0.620 304 A CB -0.759 18.246 19.000 0.009 0.000 0.822 304 A HN 0.490 nan 8.150 nan 0.000 0.443 305 S N -0.480 115.229 115.700 0.016 0.000 2.370 305 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 305 S C 1.906 176.540 174.600 0.057 0.000 1.033 305 S CA 1.486 59.694 58.200 0.014 0.000 1.011 305 S CB -0.481 62.707 63.200 -0.020 0.000 0.852 305 S HN 0.351 nan 8.310 nan 0.000 0.457 306 V N 1.675 121.647 119.914 0.096 0.000 2.295 306 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 306 V C 2.234 178.474 176.094 0.245 0.000 1.049 306 V CA 1.727 64.143 62.300 0.193 0.000 1.024 306 V CB -0.550 31.378 31.823 0.175 0.000 0.648 306 V HN 0.422 nan 8.190 nan 0.000 0.447 307 K N -0.376 120.107 120.400 0.137 0.000 2.057 307 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 307 K C 2.307 178.990 176.600 0.138 0.000 1.049 307 K CA 1.648 58.011 56.287 0.125 0.000 0.931 307 K CB -0.234 32.300 32.500 0.056 0.000 0.714 307 K HN 0.491 nan 8.250 nan 0.000 0.440 308 Q N 0.249 120.107 119.800 0.096 0.000 2.050 308 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 308 Q C 2.191 178.238 176.000 0.078 0.000 0.980 308 Q CA 1.756 57.604 55.803 0.075 0.000 0.840 308 Q CB -0.270 28.494 28.738 0.044 0.000 0.898 308 Q HN 0.369 nan 8.270 nan 0.000 0.424 309 A N 0.376 123.227 122.820 0.052 0.000 1.869 309 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 309 A C 1.877 179.411 177.584 -0.082 0.000 1.203 309 A CA 1.775 53.788 52.037 -0.040 0.000 0.638 309 A CB -1.057 17.883 19.000 -0.100 0.000 0.831 309 A HN 0.385 nan 8.150 nan 0.000 0.450 310 F N 0.235 120.198 119.950 0.021 0.000 2.186 310 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 310 F C 2.159 177.961 175.800 0.003 0.000 1.090 310 F CA 1.632 59.633 58.000 0.000 0.000 1.307 310 F CB -0.292 38.694 39.000 -0.023 0.000 1.019 310 F HN 0.202 nan 8.300 nan 0.000 0.489 311 D N 0.078 120.584 120.400 0.177 0.000 2.144 311 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 311 D C 2.352 178.732 176.300 0.133 0.000 0.984 311 D CA 1.341 55.416 54.000 0.124 0.000 0.834 311 D CB -0.582 40.280 40.800 0.104 0.000 0.955 311 D HN 0.225 nan 8.370 nan 0.000 0.465 312 A N 0.617 123.524 122.820 0.144 0.000 1.940 312 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 312 A C 2.221 179.994 177.584 0.316 0.000 1.176 312 A CA 1.836 54.016 52.037 0.238 0.000 0.631 312 A CB -0.540 18.610 19.000 0.250 0.000 0.814 312 A HN 0.261 nan 8.150 nan 0.000 0.446 313 V N -3.895 116.095 119.914 0.127 0.000 3.633 313 V HA 0.530 4.650 4.120 -0.000 0.000 0.283 313 V C 1.257 177.078 176.094 -0.455 0.000 1.305 313 V CA 0.637 62.915 62.300 -0.036 0.000 1.153 313 V CB -0.878 30.932 31.823 -0.022 0.000 0.950 313 V HN 1.521 nan 8.190 nan 0.000 0.432 314 G N 0.185 108.811 108.800 -0.289 0.000 2.143 314 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.248 314 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.248 314 G C 0.022 174.860 174.900 -0.104 0.000 0.991 314 G CA 0.097 45.056 45.100 -0.236 0.000 0.689 314 G HN 0.925 nan 8.290 nan 0.000 0.522 315 V N 0.970 120.852 119.914 -0.052 0.000 2.320 315 V HA 0.578 4.698 4.120 -0.000 0.000 0.265 315 V C 0.769 176.854 176.094 -0.014 0.000 1.048 315 V CA 0.438 62.698 62.300 -0.068 0.000 0.865 315 V CB 0.458 32.380 31.823 0.166 0.000 1.043 315 V HN 0.726 nan 8.190 nan 0.000 0.474 316 K N 0.000 120.340 120.400 -0.100 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 316 K CB 0.000 32.459 32.500 -0.069 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543