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 1z8h_1_B DATA FIRST_RESID 7 DATA SEQUENCE TQIRICFVGD SFVNGTGDPE CLGWTGRVCV NANKKGYDVT YYNLGIRRDT DATA SEQUENCE SSDIAKRWLQ EVSLRLHKEY NSLVVFSFGL NDTTLENGKP RVSIAETIKN DATA SEQUENCE TREILTQAKK LYPVLXISPA PYIEQQDPGR RRRTIDLSQQ LALVCQDLDV DATA SEQUENCE PYLDVFPLLE KPSVWLHEAK ANDGVHPQAG GYTEFARIVE NWDAWLNWF 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.819 174.700 0.199 0.000 1.109 7 T CA 0.000 62.194 62.100 0.157 0.000 1.349 7 T CB 0.000 69.008 68.868 0.233 0.000 0.612 8 Q N 1.114 121.010 119.800 0.160 0.000 2.965 8 Q HA 0.504 4.844 4.340 -0.000 0.000 0.288 8 Q C -0.577 175.496 176.000 0.122 0.000 0.974 8 Q CA -0.253 55.628 55.803 0.130 0.000 0.849 8 Q CB 1.087 29.877 28.738 0.086 0.000 1.280 8 Q HN 0.581 nan 8.270 nan 0.000 0.441 9 I N 1.199 121.861 120.570 0.153 0.000 2.575 9 I HA 0.176 4.346 4.170 -0.000 0.000 0.285 9 I C -0.337 175.814 176.117 0.057 0.000 1.085 9 I CA -0.276 61.086 61.300 0.103 0.000 1.403 9 I CB 0.449 38.520 38.000 0.118 0.000 1.409 9 I HN 0.348 nan 8.210 nan 0.000 0.557 10 R N 8.196 128.708 120.500 0.020 0.000 2.294 10 R HA 0.552 4.892 4.340 -0.000 0.000 0.319 10 R C -1.149 175.129 176.300 -0.037 0.000 0.984 10 R CA -0.644 55.464 56.100 0.012 0.000 0.861 10 R CB 1.290 31.643 30.300 0.089 0.000 1.104 10 R HN 0.567 nan 8.270 nan 0.000 0.451 11 I N 2.659 123.206 120.570 -0.038 0.000 2.389 11 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 11 I C -0.309 175.723 176.117 -0.143 0.000 0.999 11 I CA -0.844 60.350 61.300 -0.177 0.000 1.129 11 I CB 1.881 39.748 38.000 -0.223 0.000 1.288 11 I HN 0.515 nan 8.210 nan 0.000 0.444 12 C N 6.183 125.336 119.300 -0.246 0.000 2.295 12 C HA 0.502 4.962 4.460 -0.000 0.000 0.331 12 C C -0.146 174.637 174.990 -0.345 0.000 1.280 12 C CA -0.469 58.453 59.018 -0.161 0.000 1.746 12 C CB -0.364 27.281 27.740 -0.158 0.000 2.328 12 C HN 0.464 nan 8.230 nan 0.000 0.521 13 F N 2.829 122.771 119.950 -0.014 0.000 2.388 13 F HA 0.533 5.060 4.527 -0.000 0.000 0.358 13 F C 0.181 175.963 175.800 -0.030 0.000 1.122 13 F CA -0.477 57.508 58.000 -0.026 0.000 1.056 13 F CB 1.045 40.007 39.000 -0.064 0.000 1.155 13 F HN 0.212 nan 8.300 nan 0.000 0.461 14 V N 3.031 123.012 119.914 0.111 0.000 2.487 14 V HA 0.960 5.080 4.120 -0.000 0.000 0.298 14 V C 0.134 176.443 176.094 0.359 0.000 1.028 14 V CA -0.371 62.016 62.300 0.145 0.000 0.860 14 V CB 1.047 32.861 31.823 -0.015 0.000 0.991 14 V HN 1.004 nan 8.190 nan 0.000 0.427 15 G N 4.237 113.239 108.800 0.336 0.000 2.392 15 G HA2 0.410 4.370 3.960 -0.000 0.000 0.260 15 G HA3 0.410 4.370 3.960 -0.000 0.000 0.260 15 G C -1.542 173.522 174.900 0.273 0.000 1.226 15 G CA 0.117 45.463 45.100 0.411 0.000 0.913 15 G HN 0.708 nan 8.290 nan 0.000 0.483 16 D N -0.874 119.692 120.400 0.277 0.000 2.541 16 D HA 0.527 5.166 4.640 -0.000 0.000 0.276 16 D C 1.757 178.127 176.300 0.118 0.000 1.190 16 D CA 0.546 54.645 54.000 0.165 0.000 1.095 16 D CB -0.096 40.790 40.800 0.145 0.000 1.173 16 D HN 0.268 nan 8.370 nan 0.000 0.604 17 S N -1.158 114.558 115.700 0.026 0.000 2.387 17 S HA -0.120 4.350 4.470 -0.000 0.000 0.230 17 S C 1.593 176.315 174.600 0.204 0.000 1.035 17 S CA 0.982 59.186 58.200 0.006 0.000 1.014 17 S CB -0.549 62.612 63.200 -0.065 0.000 0.836 17 S HN 0.365 nan 8.310 nan 0.000 0.466 18 F N 0.934 121.080 119.950 0.327 0.000 2.407 18 F HA 0.078 4.605 4.527 -0.000 0.000 0.299 18 F C 2.226 178.225 175.800 0.331 0.000 1.097 18 F CA -0.530 57.758 58.000 0.480 0.000 1.422 18 F CB -1.062 38.301 39.000 0.604 0.000 1.067 18 F HN 0.031 nan 8.300 nan 0.000 0.539 19 V N 0.142 120.275 119.914 0.366 0.000 2.488 19 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 19 V C 2.424 178.420 176.094 -0.163 0.000 1.046 19 V CA 1.669 63.999 62.300 0.051 0.000 1.053 19 V CB -0.634 31.297 31.823 0.179 0.000 0.679 19 V HN 0.413 nan 8.190 nan 0.000 0.458 20 N N 0.943 119.610 118.700 -0.055 0.000 2.289 20 N HA -0.134 4.606 4.740 -0.000 0.000 0.184 20 N C 1.456 176.819 175.510 -0.244 0.000 1.016 20 N CA 1.265 54.236 53.050 -0.131 0.000 0.872 20 N CB 0.031 38.467 38.487 -0.086 0.000 0.973 20 N HN 0.586 nan 8.380 nan 0.000 0.433 21 G N 0.537 109.168 108.800 -0.282 0.000 2.171 21 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.238 21 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.238 21 G C -0.061 174.605 174.900 -0.390 0.000 1.039 21 G CA 0.442 45.129 45.100 -0.688 0.000 0.759 21 G HN 0.398 nan 8.290 nan 0.000 0.501 22 T N 0.035 114.527 114.554 -0.104 0.000 2.908 22 T HA 0.450 4.800 4.350 -0.000 0.000 0.301 22 T C 1.741 176.456 174.700 0.025 0.000 1.019 22 T CA 1.752 63.759 62.100 -0.155 0.000 1.152 22 T CB 1.090 69.710 68.868 -0.414 0.000 0.966 22 T HN 1.954 nan 8.240 nan 0.000 0.540 23 G N 3.253 112.047 108.800 -0.009 0.000 2.279 23 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.223 23 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.223 23 G C -0.000 174.960 174.900 0.101 0.000 1.015 23 G CA -0.092 45.068 45.100 0.100 0.000 0.621 23 G HN 0.783 nan 8.290 nan 0.000 0.506 24 D N 2.206 122.651 120.400 0.074 0.000 2.338 24 D HA 0.442 5.082 4.640 -0.000 0.000 0.255 24 D C -0.014 176.266 176.300 -0.033 0.000 1.237 24 D CA -1.564 52.450 54.000 0.024 0.000 0.883 24 D CB 1.389 42.100 40.800 -0.148 0.000 1.087 24 D HN 0.202 nan 8.370 nan 0.000 0.485 25 P HA -0.083 nan 4.420 nan 0.000 0.226 25 P C 0.544 177.826 177.300 -0.031 0.000 1.153 25 P CA 0.608 63.695 63.100 -0.021 0.000 0.777 25 P CB 0.502 32.197 31.700 -0.008 0.000 0.794 26 E N -0.881 119.299 120.200 -0.034 0.000 2.427 26 E HA 0.003 4.353 4.350 -0.000 0.000 0.196 26 E C 0.768 177.329 176.600 -0.066 0.000 1.028 26 E CA 0.157 56.532 56.400 -0.042 0.000 0.864 26 E CB -0.932 28.748 29.700 -0.033 0.000 0.813 26 E HN 0.214 nan 8.360 nan 0.000 0.514 27 C N -0.062 119.183 119.300 -0.092 0.000 4.432 27 C HA -0.171 4.289 4.460 -0.000 0.000 0.294 27 C C 1.507 176.423 174.990 -0.125 0.000 1.398 27 C CA 0.278 59.230 59.018 -0.110 0.000 1.988 27 C CB -2.737 24.958 27.740 -0.075 0.000 1.251 27 C HN 0.421 nan 8.230 nan 0.000 0.791 28 L N -0.427 120.692 121.223 -0.173 0.000 2.547 28 L HA 0.433 4.773 4.340 -0.000 0.000 0.218 28 L C 1.742 178.394 176.870 -0.363 0.000 1.048 28 L CA 1.088 55.803 54.840 -0.208 0.000 0.859 28 L CB -0.372 41.579 42.059 -0.179 0.000 1.128 28 L HN 0.765 nan 8.230 nan 0.000 0.483 29 G N 0.512 109.007 108.800 -0.507 0.000 2.692 29 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.248 29 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.248 29 G C 0.321 174.968 174.900 -0.421 0.000 1.340 29 G CA 0.261 44.851 45.100 -0.849 0.000 0.896 29 G HN 0.468 nan 8.290 nan 0.000 0.570 30 W N -0.549 120.562 121.300 -0.316 0.000 2.476 30 W HA -0.034 4.626 4.660 -0.000 0.000 0.281 30 W C 2.174 178.438 176.519 -0.424 0.000 1.230 30 W CA 2.748 59.942 57.345 -0.252 0.000 1.287 30 W CB -1.671 27.580 29.460 -0.347 0.000 1.108 30 W HN 0.978 nan 8.180 nan 0.000 0.567 31 T N -0.480 113.252 114.554 -1.371 0.000 2.746 31 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 31 T C 2.220 176.180 174.700 -1.233 0.000 1.039 31 T CA 1.906 62.959 62.100 -1.745 0.000 1.142 31 T CB -1.295 66.322 68.868 -2.084 0.000 0.866 31 T HN 0.181 nan 8.240 nan 0.000 0.444 32 G N 1.421 109.631 108.800 -0.983 0.000 2.418 32 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 32 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 32 G C 1.897 176.465 174.900 -0.554 0.000 1.158 32 G CA 0.418 44.948 45.100 -0.950 0.000 0.771 32 G HN 0.512 nan 8.290 nan 0.000 0.545 33 R N -0.004 120.284 120.500 -0.353 0.000 2.081 33 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 33 R C 2.820 179.038 176.300 -0.138 0.000 1.131 33 R CA 1.496 57.491 56.100 -0.175 0.000 0.960 33 R CB -0.524 29.737 30.300 -0.064 0.000 0.856 33 R HN 0.450 nan 8.270 nan 0.000 0.436 34 V N -1.978 117.841 119.914 -0.159 0.000 2.548 34 V HA -0.185 3.934 4.120 -0.000 0.000 0.249 34 V C 2.118 178.208 176.094 -0.006 0.000 1.055 34 V CA 1.317 63.584 62.300 -0.055 0.000 1.065 34 V CB -0.799 30.922 31.823 -0.169 0.000 0.681 34 V HN 0.289 nan 8.190 nan 0.000 0.462 35 C N 0.075 119.279 119.300 -0.159 0.000 2.446 35 C HA -0.024 4.436 4.460 -0.000 0.000 0.277 35 C C 2.864 177.778 174.990 -0.127 0.000 1.275 35 C CA 1.016 59.939 59.018 -0.157 0.000 1.727 35 C CB -0.941 26.606 27.740 -0.323 0.000 2.010 35 C HN 0.494 nan 8.230 nan 0.000 0.486 36 V N 1.795 121.620 119.914 -0.148 0.000 2.332 36 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 36 V C 2.162 178.245 176.094 -0.018 0.000 1.055 36 V CA 2.284 64.538 62.300 -0.077 0.000 1.038 36 V CB -0.731 31.044 31.823 -0.080 0.000 0.651 36 V HN 0.514 nan 8.190 nan 0.000 0.450 37 N N 0.083 118.780 118.700 -0.004 0.000 2.188 37 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 37 N C 1.795 177.355 175.510 0.083 0.000 1.018 37 N CA 1.391 54.472 53.050 0.051 0.000 0.858 37 N CB -0.452 38.080 38.487 0.075 0.000 0.989 37 N HN 0.464 nan 8.380 nan 0.000 0.426 38 A N 0.824 123.660 122.820 0.026 0.000 1.933 38 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 38 A C 1.957 179.653 177.584 0.185 0.000 1.175 38 A CA 1.331 53.376 52.037 0.013 0.000 0.628 38 A CB -0.490 18.232 19.000 -0.463 0.000 0.814 38 A HN 0.235 nan 8.150 nan 0.000 0.444 39 N N 0.243 118.997 118.700 0.090 0.000 2.104 39 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 39 N C 1.554 177.117 175.510 0.089 0.000 1.024 39 N CA 1.548 54.655 53.050 0.096 0.000 0.853 39 N CB -0.361 38.151 38.487 0.042 0.000 1.008 39 N HN 0.568 nan 8.380 nan 0.000 0.424 40 K N 0.886 121.332 120.400 0.076 0.000 2.209 40 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 40 K C 1.325 177.971 176.600 0.077 0.000 1.048 40 K CA 0.911 57.236 56.287 0.064 0.000 0.940 40 K CB -0.006 32.529 32.500 0.058 0.000 0.729 40 K HN 0.221 nan 8.250 nan 0.000 0.451 41 K N -0.314 120.166 120.400 0.134 0.000 2.505 41 K HA 0.026 4.346 4.320 -0.000 0.000 0.192 41 K C 0.777 177.367 176.600 -0.017 0.000 1.025 41 K CA 0.482 56.846 56.287 0.129 0.000 1.086 41 K CB 0.505 33.188 32.500 0.304 0.000 0.840 41 K HN 0.355 nan 8.250 nan 0.000 0.514 42 G N 0.598 109.393 108.800 -0.009 0.000 2.157 42 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.239 42 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.239 42 G C -0.159 174.654 174.900 -0.146 0.000 0.982 42 G CA -0.234 44.809 45.100 -0.096 0.000 0.650 42 G HN 0.226 nan 8.290 nan 0.000 0.527 43 Y N 0.336 120.690 120.300 0.090 0.000 2.281 43 Y HA 0.510 5.060 4.550 -0.000 0.000 0.337 43 Y C 0.745 176.691 175.900 0.077 0.000 1.304 43 Y CA 0.166 58.337 58.100 0.118 0.000 1.465 43 Y CB 0.770 39.360 38.460 0.216 0.000 1.350 43 Y HN 0.113 nan 8.280 nan 0.000 0.575 44 D N 0.480 121.027 120.400 0.246 0.000 2.375 44 D HA 0.352 4.992 4.640 -0.000 0.000 0.259 44 D C -1.766 174.611 176.300 0.129 0.000 1.235 44 D CA -0.175 53.907 54.000 0.136 0.000 0.924 44 D CB 0.535 41.389 40.800 0.089 0.000 1.143 44 D HN 0.208 nan 8.370 nan 0.000 0.529 45 V N 3.002 122.979 119.914 0.106 0.000 2.439 45 V HA 0.414 4.534 4.120 -0.000 0.000 0.282 45 V C 0.585 176.695 176.094 0.027 0.000 1.039 45 V CA -0.428 61.921 62.300 0.082 0.000 0.913 45 V CB 1.724 33.579 31.823 0.054 0.000 0.983 45 V HN 0.538 nan 8.190 nan 0.000 0.460 46 T N 5.380 119.919 114.554 -0.024 0.000 2.728 46 T HA 0.271 4.621 4.350 -0.000 0.000 0.296 46 T C -0.662 173.917 174.700 -0.202 0.000 0.940 46 T CA 0.017 62.013 62.100 -0.174 0.000 1.013 46 T CB 0.033 68.734 68.868 -0.278 0.000 0.912 46 T HN 0.508 nan 8.240 nan 0.000 0.484 47 Y N 4.854 124.965 120.300 -0.315 0.000 2.454 47 Y HA 0.427 4.977 4.550 -0.000 0.000 0.345 47 Y C -1.631 174.146 175.900 -0.204 0.000 0.970 47 Y CA -2.217 55.798 58.100 -0.141 0.000 1.204 47 Y CB -0.025 38.392 38.460 -0.073 0.000 1.122 47 Y HN 0.519 nan 8.280 nan 0.000 0.514 48 Y N 5.251 125.582 120.300 0.052 0.000 2.402 48 Y HA 0.264 4.814 4.550 -0.000 0.000 0.332 48 Y C 0.249 176.093 175.900 -0.092 0.000 0.960 48 Y CA -1.145 56.872 58.100 -0.138 0.000 1.228 48 Y CB 0.707 39.122 38.460 -0.075 0.000 1.120 48 Y HN 0.565 nan 8.280 nan 0.000 0.491 49 N N 4.488 123.053 118.700 -0.224 0.000 2.419 49 N HA 0.256 4.996 4.740 -0.000 0.000 0.264 49 N C -0.727 174.757 175.510 -0.043 0.000 1.031 49 N CA -0.003 52.973 53.050 -0.123 0.000 0.951 49 N CB 0.781 39.059 38.487 -0.347 0.000 1.101 49 N HN 0.782 nan 8.380 nan 0.000 0.488 50 L N 2.708 123.954 121.223 0.038 0.000 3.186 50 L HA 0.378 4.718 4.340 -0.000 0.000 0.292 50 L C 1.038 177.945 176.870 0.063 0.000 1.303 50 L CA -0.648 54.210 54.840 0.031 0.000 0.940 50 L CB 0.859 42.941 42.059 0.037 0.000 1.358 50 L HN 0.458 nan 8.230 nan 0.000 0.581 51 G N 0.949 109.773 108.800 0.040 0.000 2.390 51 G HA2 0.623 4.583 3.960 -0.000 0.000 0.270 51 G HA3 0.623 4.583 3.960 -0.000 0.000 0.270 51 G C -0.485 174.432 174.900 0.028 0.000 1.211 51 G CA -0.142 44.993 45.100 0.059 0.000 0.842 51 G HN 0.152 nan 8.290 nan 0.000 0.519 52 I N 1.627 122.227 120.570 0.048 0.000 2.498 52 I HA 0.312 4.481 4.170 -0.000 0.000 0.290 52 I C 0.356 176.484 176.117 0.018 0.000 1.032 52 I CA -0.906 60.407 61.300 0.021 0.000 1.073 52 I CB 2.338 40.354 38.000 0.027 0.000 1.251 52 I HN 0.404 nan 8.210 nan 0.000 0.426 53 R N 4.960 125.452 120.500 -0.012 0.000 2.585 53 R HA 0.190 4.530 4.340 -0.000 0.000 0.275 53 R C 0.467 176.771 176.300 0.006 0.000 1.018 53 R CA 0.161 56.249 56.100 -0.019 0.000 1.072 53 R CB 0.215 30.485 30.300 -0.051 0.000 0.953 53 R HN 0.601 nan 8.270 nan 0.000 0.419 54 R N 0.037 120.546 120.500 0.015 0.000 3.922 54 R HA -0.184 4.156 4.340 -0.000 0.000 0.447 54 R C -0.699 175.626 176.300 0.041 0.000 1.035 54 R CA 1.112 57.229 56.100 0.029 0.000 1.289 54 R CB -1.125 29.191 30.300 0.027 0.000 1.906 54 R HN 0.710 nan 8.270 nan 0.000 0.540 55 D N 1.504 121.933 120.400 0.047 0.000 2.487 55 D HA 0.041 4.681 4.640 -0.000 0.000 0.243 55 D C 0.840 177.183 176.300 0.072 0.000 1.154 55 D CA 1.027 55.060 54.000 0.055 0.000 0.876 55 D CB 0.789 41.629 40.800 0.067 0.000 1.161 55 D HN 0.224 nan 8.370 nan 0.000 0.478 56 T N -1.337 113.245 114.554 0.046 0.000 2.897 56 T HA 0.287 4.637 4.350 -0.000 0.000 0.278 56 T C 1.544 176.213 174.700 -0.051 0.000 0.981 56 T CA -0.164 61.965 62.100 0.049 0.000 0.973 56 T CB 1.206 70.101 68.868 0.045 0.000 1.092 56 T HN 0.219 nan 8.240 nan 0.000 0.543 57 S N 0.512 116.174 115.700 -0.064 0.000 2.400 57 S HA -0.144 4.326 4.470 -0.000 0.000 0.232 57 S C 2.069 176.562 174.600 -0.178 0.000 1.025 57 S CA 1.442 59.472 58.200 -0.283 0.000 0.993 57 S CB -1.229 61.955 63.200 -0.026 0.000 0.808 57 S HN 0.655 nan 8.310 nan 0.000 0.478 58 S N 2.070 117.734 115.700 -0.060 0.000 2.368 58 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 58 S C 1.608 176.196 174.600 -0.021 0.000 1.029 58 S CA 1.216 59.402 58.200 -0.025 0.000 0.988 58 S CB -0.524 62.678 63.200 0.002 0.000 0.838 58 S HN 0.596 nan 8.310 nan 0.000 0.462 59 D N 1.394 121.781 120.400 -0.022 0.000 2.117 59 D HA -0.014 4.626 4.640 -0.000 0.000 0.198 59 D C 1.897 178.202 176.300 0.008 0.000 0.982 59 D CA 0.851 54.850 54.000 -0.001 0.000 0.828 59 D CB -0.312 40.493 40.800 0.009 0.000 0.967 59 D HN 0.341 nan 8.370 nan 0.000 0.464 60 I N 1.596 122.137 120.570 -0.049 0.000 2.179 60 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 60 I C 2.598 178.795 176.117 0.134 0.000 1.088 60 I CA 1.084 62.376 61.300 -0.013 0.000 1.357 60 I CB -0.243 37.577 38.000 -0.300 0.000 1.051 60 I HN -0.091 nan 8.210 nan 0.000 0.409 61 A N 0.740 123.587 122.820 0.046 0.000 1.948 61 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 61 A C 2.293 179.985 177.584 0.181 0.000 1.177 61 A CA 1.875 54.016 52.037 0.173 0.000 0.636 61 A CB -0.485 18.550 19.000 0.058 0.000 0.815 61 A HN 0.380 nan 8.150 nan 0.000 0.449 62 K N -0.875 119.578 120.400 0.088 0.000 2.103 62 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 62 K C 2.187 178.794 176.600 0.011 0.000 1.052 62 K CA 1.511 57.821 56.287 0.038 0.000 0.945 62 K CB -0.081 32.431 32.500 0.019 0.000 0.722 62 K HN 0.731 nan 8.250 nan 0.000 0.443 63 R N 0.249 120.779 120.500 0.050 0.000 2.279 63 R HA 0.026 4.366 4.340 -0.000 0.000 0.195 63 R C 2.077 178.377 176.300 0.000 0.000 0.905 63 R CA 0.035 56.144 56.100 0.015 0.000 1.044 63 R CB -0.533 29.792 30.300 0.042 0.000 1.056 63 R HN 0.317 nan 8.270 nan 0.000 0.535 64 W N 1.454 122.797 121.300 0.072 0.000 2.363 64 W HA -0.115 4.545 4.660 -0.000 0.000 0.296 64 W C 1.130 177.722 176.519 0.120 0.000 1.212 64 W CA 0.271 57.694 57.345 0.130 0.000 1.260 64 W CB -0.666 28.968 29.460 0.291 0.000 1.131 64 W HN 0.149 nan 8.180 nan 0.000 0.530 65 L N 1.938 122.355 121.223 -1.343 0.000 2.044 65 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 65 L C 2.863 179.432 176.870 -0.503 0.000 1.075 65 L CA 2.197 56.238 54.840 -1.331 0.000 0.747 65 L CB -1.145 40.163 42.059 -1.252 0.000 0.903 65 L HN 0.014 nan 8.230 nan 0.000 0.435 66 Q N -0.648 118.943 119.800 -0.349 0.000 2.170 66 Q HA -0.204 4.136 4.340 -0.000 0.000 0.203 66 Q C 2.017 177.928 176.000 -0.148 0.000 0.976 66 Q CA 1.933 57.616 55.803 -0.200 0.000 0.858 66 Q CB -0.049 28.599 28.738 -0.151 0.000 0.907 66 Q HN 0.659 nan 8.270 nan 0.000 0.433 67 E N -0.332 119.795 120.200 -0.122 0.000 2.033 67 E HA -0.106 4.244 4.350 -0.000 0.000 0.189 67 E C 2.137 178.676 176.600 -0.101 0.000 0.979 67 E CA 1.032 57.379 56.400 -0.088 0.000 0.802 67 E CB 0.096 29.774 29.700 -0.037 0.000 0.763 67 E HN 0.086 nan 8.360 nan 0.000 0.449 68 V N 2.109 121.994 119.914 -0.047 0.000 2.343 68 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 68 V C 2.612 178.660 176.094 -0.077 0.000 1.051 68 V CA 2.084 64.352 62.300 -0.054 0.000 1.036 68 V CB -0.691 31.204 31.823 0.120 0.000 0.654 68 V HN 0.355 nan 8.190 nan 0.000 0.451 69 S N 0.225 115.916 115.700 -0.016 0.000 2.400 69 S HA -0.163 4.307 4.470 -0.000 0.000 0.232 69 S C 1.883 176.480 174.600 -0.006 0.000 1.025 69 S CA 1.595 59.832 58.200 0.060 0.000 0.993 69 S CB -0.653 62.551 63.200 0.007 0.000 0.808 69 S HN 0.559 nan 8.310 nan 0.000 0.478 70 L N -0.242 120.927 121.223 -0.091 0.000 2.217 70 L HA 0.132 4.472 4.340 -0.000 0.000 0.211 70 L C 2.887 179.672 176.870 -0.142 0.000 1.107 70 L CA 0.812 55.585 54.840 -0.112 0.000 0.783 70 L CB -0.268 41.710 42.059 -0.135 0.000 0.919 70 L HN 0.205 nan 8.230 nan 0.000 0.442 71 R N -0.202 120.155 120.500 -0.239 0.000 2.127 71 R HA 0.120 4.460 4.340 -0.000 0.000 0.217 71 R C 1.565 177.778 176.300 -0.145 0.000 1.074 71 R CA 0.805 56.659 56.100 -0.410 0.000 0.991 71 R CB 0.042 29.875 30.300 -0.779 0.000 0.895 71 R HN 0.236 nan 8.270 nan 0.000 0.450 72 L N -0.552 120.630 121.223 -0.069 0.000 2.906 72 L HA 0.256 4.596 4.340 -0.000 0.000 0.255 72 L C -0.142 176.790 176.870 0.102 0.000 1.166 72 L CA -0.497 54.342 54.840 -0.001 0.000 0.977 72 L CB 0.085 42.060 42.059 -0.140 0.000 1.313 72 L HN 0.153 nan 8.230 nan 0.000 0.549 73 H N 2.951 122.020 119.070 -0.003 0.000 3.145 73 H HA -0.026 4.530 4.556 -0.000 0.000 0.288 73 H C 0.410 175.681 175.328 -0.096 0.000 0.969 73 H CA 0.491 56.533 56.048 -0.010 0.000 1.444 73 H CB 0.148 29.898 29.762 -0.021 0.000 1.500 73 H HN 0.042 nan 8.280 nan 0.000 0.552 74 K N 2.640 122.710 120.400 -0.549 0.000 3.035 74 K HA -0.197 4.123 4.320 -0.000 0.000 0.262 74 K C -0.724 175.313 176.600 -0.938 0.000 1.024 74 K CA 0.878 56.685 56.287 -0.799 0.000 0.748 74 K CB -0.669 31.438 32.500 -0.655 0.000 1.247 74 K HN 0.657 nan 8.250 nan 0.000 0.482 75 E N 0.409 120.277 120.200 -0.554 0.000 2.183 75 E HA 0.120 4.470 4.350 -0.000 0.000 0.250 75 E C -0.081 176.412 176.600 -0.177 0.000 0.901 75 E CA -0.343 55.864 56.400 -0.321 0.000 0.741 75 E CB 0.485 30.129 29.700 -0.094 0.000 1.182 75 E HN 0.150 nan 8.360 nan 0.000 0.425 76 Y N 0.237 120.576 120.300 0.065 0.000 2.511 76 Y HA 0.090 4.640 4.550 -0.000 0.000 0.279 76 Y C 0.509 176.469 175.900 0.099 0.000 1.157 76 Y CA -0.023 58.124 58.100 0.079 0.000 1.300 76 Y CB 0.355 38.847 38.460 0.053 0.000 1.052 76 Y HN 0.121 nan 8.280 nan 0.000 0.529 77 N N 1.125 119.936 118.700 0.185 0.000 2.816 77 N HA 0.225 4.965 4.740 -0.000 0.000 0.236 77 N C -0.676 174.886 175.510 0.087 0.000 1.076 77 N CA -0.055 53.092 53.050 0.162 0.000 0.902 77 N CB 1.107 39.682 38.487 0.147 0.000 1.149 77 N HN 0.120 nan 8.380 nan 0.000 0.506 78 S N 0.694 116.427 115.700 0.055 0.000 2.618 78 S HA 0.787 5.257 4.470 -0.000 0.000 0.277 78 S C -1.081 173.373 174.600 -0.243 0.000 1.138 78 S CA -0.833 57.330 58.200 -0.062 0.000 0.844 78 S CB 2.400 65.604 63.200 0.006 0.000 1.127 78 S HN 0.239 nan 8.310 nan 0.000 0.474 79 L N 0.904 121.919 121.223 -0.347 0.000 2.505 79 L HA 0.804 5.144 4.340 -0.000 0.000 0.259 79 L C -1.950 174.690 176.870 -0.382 0.000 0.952 79 L CA -0.414 54.135 54.840 -0.484 0.000 0.840 79 L CB 2.111 43.654 42.059 -0.861 0.000 1.358 79 L HN 0.726 nan 8.230 nan 0.000 0.409 80 V N 4.635 124.372 119.914 -0.294 0.000 2.487 80 V HA 0.668 4.788 4.120 -0.000 0.000 0.298 80 V C -0.709 175.225 176.094 -0.267 0.000 1.028 80 V CA -0.683 61.411 62.300 -0.344 0.000 0.860 80 V CB 1.830 33.460 31.823 -0.322 0.000 0.991 80 V HN 0.524 nan 8.190 nan 0.000 0.427 81 V N 5.290 125.014 119.914 -0.317 0.000 2.409 81 V HA 0.539 4.659 4.120 -0.000 0.000 0.291 81 V C -0.709 175.392 176.094 0.011 0.000 1.020 81 V CA -0.464 61.837 62.300 0.001 0.000 0.848 81 V CB 1.385 33.321 31.823 0.188 0.000 0.990 81 V HN 0.651 nan 8.190 nan 0.000 0.430 82 F N 2.347 122.464 119.950 0.278 0.000 2.450 82 F HA 0.708 5.235 4.527 -0.000 0.000 0.332 82 F C 0.593 176.569 175.800 0.294 0.000 1.093 82 F CA -0.283 57.905 58.000 0.314 0.000 1.003 82 F CB 2.115 41.285 39.000 0.283 0.000 1.151 82 F HN 0.430 nan 8.300 nan 0.000 0.474 83 S N 4.462 120.496 115.700 0.556 0.000 2.706 83 S HA 0.703 5.173 4.470 -0.000 0.000 0.270 83 S C -1.385 173.488 174.600 0.454 0.000 1.163 83 S CA -0.473 57.951 58.200 0.373 0.000 1.042 83 S CB -0.015 63.481 63.200 0.494 0.000 1.079 83 S HN 0.539 nan 8.310 nan 0.000 0.474 84 F N 0.981 121.117 119.950 0.310 0.000 2.741 84 F HA 0.917 5.444 4.527 -0.000 0.000 0.313 84 F C 0.642 176.569 175.800 0.211 0.000 1.153 84 F CA -0.247 57.903 58.000 0.251 0.000 0.931 84 F CB 0.708 39.838 39.000 0.218 0.000 1.335 84 F HN 0.715 nan 8.300 nan 0.000 0.460 85 G N 0.238 109.316 108.800 0.462 0.000 3.006 85 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.195 85 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.195 85 G C 0.673 175.720 174.900 0.246 0.000 1.034 85 G CA -0.007 45.288 45.100 0.324 0.000 0.807 85 G HN 1.042 nan 8.290 nan 0.000 0.469 86 L N 1.277 122.656 121.223 0.261 0.000 2.021 86 L HA -0.099 4.241 4.340 -0.000 0.000 0.215 86 L C 2.404 179.398 176.870 0.207 0.000 1.074 86 L CA 2.508 57.500 54.840 0.253 0.000 0.760 86 L CB -0.258 41.966 42.059 0.275 0.000 0.889 86 L HN 0.329 nan 8.230 nan 0.000 0.433 87 N N -0.244 118.560 118.700 0.174 0.000 2.457 87 N HA -0.140 4.600 4.740 -0.000 0.000 0.180 87 N C 1.245 176.830 175.510 0.125 0.000 1.050 87 N CA 1.198 54.330 53.050 0.137 0.000 0.906 87 N CB -0.315 38.233 38.487 0.102 0.000 0.968 87 N HN 0.450 nan 8.380 nan 0.000 0.445 88 D N -0.356 120.127 120.400 0.139 0.000 2.149 88 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 88 D C 1.645 178.000 176.300 0.091 0.000 0.990 88 D CA 1.203 55.271 54.000 0.112 0.000 0.839 88 D CB -0.181 40.697 40.800 0.130 0.000 0.948 88 D HN 0.116 nan 8.370 nan 0.000 0.460 89 T N -0.665 113.950 114.554 0.101 0.000 3.060 89 T HA 0.038 4.388 4.350 -0.000 0.000 0.249 89 T C 0.259 175.001 174.700 0.070 0.000 1.079 89 T CA 0.004 62.149 62.100 0.076 0.000 1.013 89 T CB -0.196 68.715 68.868 0.071 0.000 0.975 89 T HN 0.005 nan 8.240 nan 0.000 0.518 90 T N 3.336 117.947 114.554 0.094 0.000 2.891 90 T HA 0.130 4.480 4.350 -0.000 0.000 0.296 90 T C 0.070 174.804 174.700 0.057 0.000 1.025 90 T CA 0.269 62.421 62.100 0.087 0.000 1.149 90 T CB 0.104 69.041 68.868 0.115 0.000 1.007 90 T HN 0.247 nan 8.240 nan 0.000 0.528 91 L N 3.976 125.222 121.223 0.040 0.000 2.305 91 L HA 0.390 4.730 4.340 -0.000 0.000 0.281 91 L C 0.721 177.610 176.870 0.032 0.000 1.085 91 L CA -0.085 54.772 54.840 0.028 0.000 0.813 91 L CB 0.585 42.653 42.059 0.015 0.000 1.157 91 L HN 0.653 nan 8.230 nan 0.000 0.436 92 E N 3.657 123.874 120.200 0.029 0.000 2.241 92 E HA 0.229 4.579 4.350 -0.000 0.000 0.263 92 E C -0.759 175.854 176.600 0.021 0.000 0.882 92 E CA -0.714 55.702 56.400 0.027 0.000 0.769 92 E CB 1.307 31.025 29.700 0.030 0.000 1.185 92 E HN 0.522 nan 8.360 nan 0.000 0.415 93 N N 2.246 120.957 118.700 0.018 0.000 2.727 93 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 93 N C 0.705 176.223 175.510 0.012 0.000 1.048 93 N CA 1.273 54.331 53.050 0.014 0.000 0.714 93 N CB -1.317 37.178 38.487 0.013 0.000 0.959 93 N HN 1.048 nan 8.380 nan 0.000 0.544 94 G N -2.675 106.132 108.800 0.012 0.000 2.220 94 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.269 94 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.269 94 G C 0.192 175.098 174.900 0.010 0.000 0.977 94 G CA 1.788 46.894 45.100 0.009 0.000 0.634 94 G HN 1.096 nan 8.290 nan 0.000 0.539 95 K N 0.346 120.754 120.400 0.014 0.000 2.318 95 K HA 0.871 5.191 4.320 -0.000 0.000 0.249 95 K C -2.631 173.982 176.600 0.021 0.000 0.942 95 K CA -1.460 54.836 56.287 0.015 0.000 0.808 95 K CB 1.121 33.630 32.500 0.014 0.000 1.189 95 K HN 0.095 nan 8.250 nan 0.000 0.428 96 P HA 0.054 nan 4.420 nan 0.000 0.264 96 P C 0.250 177.571 177.300 0.035 0.000 1.179 96 P CA -0.027 63.092 63.100 0.032 0.000 0.763 96 P CB 0.530 32.249 31.700 0.031 0.000 0.806 97 R N 1.024 121.550 120.500 0.044 0.000 2.091 97 R HA -0.045 4.295 4.340 -0.000 0.000 0.238 97 R C 0.221 176.545 176.300 0.040 0.000 1.136 97 R CA 1.154 57.280 56.100 0.043 0.000 0.959 97 R CB -0.202 30.130 30.300 0.052 0.000 0.856 97 R HN 0.330 nan 8.270 nan 0.000 0.437 98 V N 1.043 120.985 119.914 0.046 0.000 2.588 98 V HA 0.125 4.245 4.120 -0.000 0.000 0.304 98 V C 0.020 176.138 176.094 0.040 0.000 1.042 98 V CA -0.911 61.414 62.300 0.042 0.000 0.877 98 V CB 1.809 33.662 31.823 0.050 0.000 0.996 98 V HN 0.306 nan 8.190 nan 0.000 0.425 99 S N 3.965 119.684 115.700 0.031 0.000 2.573 99 S HA 0.176 4.646 4.470 -0.000 0.000 0.277 99 S C 1.108 175.726 174.600 0.030 0.000 1.346 99 S CA -0.132 58.083 58.200 0.026 0.000 1.034 99 S CB 0.667 63.879 63.200 0.020 0.000 0.879 99 S HN 0.653 nan 8.310 nan 0.000 0.528 100 I N 2.565 123.149 120.570 0.024 0.000 2.208 100 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 100 I C 2.461 178.590 176.117 0.019 0.000 1.097 100 I CA 2.005 63.318 61.300 0.022 0.000 1.363 100 I CB -1.220 36.786 38.000 0.010 0.000 1.051 100 I HN 0.906 nan 8.210 nan 0.000 0.413 101 A N -0.205 122.624 122.820 0.015 0.000 1.908 101 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 101 A C 2.229 179.825 177.584 0.020 0.000 1.181 101 A CA 1.814 53.859 52.037 0.014 0.000 0.627 101 A CB -0.670 18.337 19.000 0.010 0.000 0.818 101 A HN 0.481 nan 8.150 nan 0.000 0.445 102 E N -0.449 119.766 120.200 0.024 0.000 2.072 102 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 102 E C 2.196 178.820 176.600 0.039 0.000 0.985 102 E CA 1.616 58.033 56.400 0.028 0.000 0.801 102 E CB -0.789 28.927 29.700 0.027 0.000 0.750 102 E HN 0.605 nan 8.360 nan 0.000 0.452 103 T N 1.768 116.352 114.554 0.051 0.000 2.684 103 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 103 T C 2.129 176.877 174.700 0.080 0.000 1.036 103 T CA 1.209 63.358 62.100 0.082 0.000 1.148 103 T CB -0.255 68.667 68.868 0.090 0.000 0.863 103 T HN 0.116 nan 8.240 nan 0.000 0.436 104 I N 0.727 121.324 120.570 0.046 0.000 2.179 104 I HA -0.177 3.993 4.170 -0.000 0.000 0.242 104 I C 2.602 178.737 176.117 0.029 0.000 1.088 104 I CA 1.339 62.655 61.300 0.028 0.000 1.357 104 I CB -0.328 37.676 38.000 0.007 0.000 1.051 104 I HN 0.186 nan 8.210 nan 0.000 0.409 105 K N 1.072 121.488 120.400 0.027 0.000 2.009 105 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 105 K C 2.028 178.646 176.600 0.030 0.000 1.049 105 K CA 1.875 58.177 56.287 0.025 0.000 0.929 105 K CB -0.070 32.444 32.500 0.023 0.000 0.714 105 K HN 0.220 nan 8.250 nan 0.000 0.440 106 N N 0.224 118.945 118.700 0.035 0.000 2.036 106 N HA -0.146 4.594 4.740 -0.000 0.000 0.195 106 N C 1.775 177.302 175.510 0.028 0.000 1.037 106 N CA 2.080 55.145 53.050 0.024 0.000 0.855 106 N CB -0.891 37.602 38.487 0.009 0.000 1.033 106 N HN 0.277 nan 8.380 nan 0.000 0.423 107 T N 1.490 116.099 114.554 0.092 0.000 2.746 107 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 107 T C 2.001 176.712 174.700 0.019 0.000 1.039 107 T CA 0.907 63.087 62.100 0.134 0.000 1.142 107 T CB -0.023 68.941 68.868 0.159 0.000 0.866 107 T HN 0.279 nan 8.240 nan 0.000 0.444 108 R N 0.786 121.293 120.500 0.013 0.000 2.073 108 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 108 R C 2.620 178.920 176.300 0.000 0.000 1.134 108 R CA 1.554 57.654 56.100 -0.001 0.000 0.952 108 R CB -0.287 30.017 30.300 0.007 0.000 0.850 108 R HN 0.564 nan 8.270 nan 0.000 0.433 109 E N 1.074 121.284 120.200 0.016 0.000 2.051 109 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 109 E C 1.998 178.625 176.600 0.046 0.000 0.991 109 E CA 1.202 57.629 56.400 0.045 0.000 0.799 109 E CB -0.056 29.681 29.700 0.061 0.000 0.748 109 E HN 0.269 nan 8.360 nan 0.000 0.449 110 I N 0.964 121.507 120.570 -0.047 0.000 2.142 110 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 110 I C 2.520 178.400 176.117 -0.395 0.000 1.078 110 I CA 1.083 62.223 61.300 -0.266 0.000 1.343 110 I CB -0.223 37.446 38.000 -0.552 0.000 1.046 110 I HN 0.207 nan 8.210 nan 0.000 0.405 111 L N -0.297 120.746 121.223 -0.300 0.000 2.093 111 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 111 L C 2.633 179.471 176.870 -0.054 0.000 1.085 111 L CA 1.348 56.057 54.840 -0.217 0.000 0.755 111 L CB -0.996 40.987 42.059 -0.125 0.000 0.904 111 L HN 0.267 nan 8.230 nan 0.000 0.435 112 T N -0.911 113.638 114.554 -0.009 0.000 2.684 112 T HA -0.290 4.060 4.350 -0.000 0.000 0.267 112 T C 1.831 176.583 174.700 0.086 0.000 1.036 112 T CA 1.801 63.926 62.100 0.041 0.000 1.148 112 T CB -0.160 68.734 68.868 0.042 0.000 0.863 112 T HN 0.221 nan 8.240 nan 0.000 0.436 113 Q N 1.151 121.036 119.800 0.141 0.000 2.096 113 Q HA 0.196 4.536 4.340 -0.000 0.000 0.197 113 Q C 2.307 178.500 176.000 0.321 0.000 0.964 113 Q CA 1.570 57.526 55.803 0.254 0.000 0.838 113 Q CB -0.717 28.265 28.738 0.405 0.000 0.906 113 Q HN 0.452 nan 8.270 nan 0.000 0.444 114 A N 1.600 124.573 122.820 0.255 0.000 1.883 114 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 114 A C 1.982 179.716 177.584 0.250 0.000 1.186 114 A CA 2.178 54.381 52.037 0.277 0.000 0.624 114 A CB -0.781 18.191 19.000 -0.047 0.000 0.822 114 A HN 0.587 nan 8.150 nan 0.000 0.444 115 K N -0.277 120.219 120.400 0.159 0.000 2.288 115 K HA -0.034 4.286 4.320 -0.000 0.000 0.201 115 K C 1.599 178.257 176.600 0.098 0.000 1.048 115 K CA 1.415 57.786 56.287 0.141 0.000 0.956 115 K CB -0.164 32.404 32.500 0.114 0.000 0.746 115 K HN 0.364 nan 8.250 nan 0.000 0.461 116 K N 0.649 121.096 120.400 0.079 0.000 2.211 116 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 116 K C 1.746 178.333 176.600 -0.023 0.000 1.050 116 K CA 1.066 57.376 56.287 0.039 0.000 0.945 116 K CB 0.019 32.549 32.500 0.049 0.000 0.732 116 K HN 0.210 nan 8.250 nan 0.000 0.451 117 L N -1.413 119.745 121.223 -0.109 0.000 2.467 117 L HA 0.165 4.505 4.340 -0.000 0.000 0.213 117 L C -0.076 176.511 176.870 -0.471 0.000 1.053 117 L CA -0.063 54.516 54.840 -0.434 0.000 0.847 117 L CB 0.311 41.836 42.059 -0.889 0.000 1.075 117 L HN -0.023 nan 8.230 nan 0.000 0.479 118 Y N -1.271 119.136 120.300 0.178 0.000 2.588 118 Y HA 0.485 5.035 4.550 -0.000 0.000 0.343 118 Y C -2.570 173.410 175.900 0.132 0.000 1.065 118 Y CA -3.572 54.615 58.100 0.145 0.000 1.038 118 Y CB 0.181 38.723 38.460 0.136 0.000 1.297 118 Y HN -0.266 nan 8.280 nan 0.000 0.467 119 P HA 0.219 nan 4.420 nan 0.000 0.271 119 P C -0.923 176.475 177.300 0.163 0.000 1.220 119 P CA 0.006 63.248 63.100 0.237 0.000 0.768 119 P CB 0.858 32.746 31.700 0.313 0.000 0.848 120 V N 4.424 124.455 119.914 0.196 0.000 2.735 120 V HA 0.497 4.617 4.120 -0.000 0.000 0.310 120 V C 0.344 176.579 176.094 0.235 0.000 1.061 120 V CA -0.585 61.846 62.300 0.218 0.000 0.913 120 V CB 1.833 33.829 31.823 0.287 0.000 1.005 120 V HN 0.381 nan 8.190 nan 0.000 0.428 124 S N 4.323 119.668 115.700 -0.592 0.000 2.580 124 S HA 0.416 4.886 4.470 -0.000 0.000 0.266 124 S C -2.515 172.065 174.600 -0.034 0.000 1.354 124 S CA -0.726 57.302 58.200 -0.286 0.000 1.008 124 S CB 0.148 63.148 63.200 -0.335 0.000 0.898 124 S HN 0.341 nan 8.310 nan 0.000 0.555 125 P HA 0.252 nan 4.420 nan 0.000 0.266 125 P C -0.736 176.700 177.300 0.227 0.000 1.193 125 P CA 0.203 63.454 63.100 0.251 0.000 0.770 125 P CB 0.199 32.059 31.700 0.266 0.000 0.836 126 A N 4.415 127.387 122.820 0.254 0.000 2.281 126 A HA 0.684 5.004 4.320 -0.000 0.000 0.329 126 A C -2.454 175.135 177.584 0.009 0.000 1.122 126 A CA -1.943 49.985 52.037 -0.181 0.000 0.850 126 A CB -0.264 18.335 19.000 -0.668 0.000 1.207 126 A HN 0.350 nan 8.150 nan 0.000 0.495 127 P HA 0.228 nan 4.420 nan 0.000 0.268 127 P C -1.352 176.179 177.300 0.385 0.000 1.205 127 P CA 0.565 63.507 63.100 -0.264 0.000 0.771 127 P CB 0.146 31.445 31.700 -0.668 0.000 0.858 128 Y N 4.022 124.464 120.300 0.236 0.000 2.330 128 Y HA 0.388 4.938 4.550 -0.000 0.000 0.324 128 Y C -1.712 174.269 175.900 0.135 0.000 1.093 128 Y CA -1.740 56.498 58.100 0.229 0.000 1.103 128 Y CB 0.810 39.432 38.460 0.270 0.000 1.183 128 Y HN 0.166 nan 8.280 nan 0.000 0.433 129 I N 5.317 126.034 120.570 0.245 0.000 2.359 129 I HA 0.386 4.556 4.170 -0.000 0.000 0.294 129 I C -0.276 175.791 176.117 -0.083 0.000 0.987 129 I CA -0.538 60.763 61.300 0.001 0.000 1.225 129 I CB 1.583 39.598 38.000 0.025 0.000 1.366 129 I HN 0.727 nan 8.210 nan 0.000 0.466 130 E N 4.450 124.520 120.200 -0.216 0.000 2.283 130 E HA 0.172 4.522 4.350 -0.000 0.000 0.258 130 E C 0.385 176.931 176.600 -0.090 0.000 0.893 130 E CA -0.418 55.873 56.400 -0.182 0.000 0.798 130 E CB 1.495 30.941 29.700 -0.423 0.000 1.242 130 E HN 0.507 nan 8.360 nan 0.000 0.414 131 Q N 1.858 121.640 119.800 -0.031 0.000 2.096 131 Q HA -0.314 4.026 4.340 -0.000 0.000 0.208 131 Q C 2.059 178.045 176.000 -0.024 0.000 0.993 131 Q CA 3.035 58.826 55.803 -0.019 0.000 0.862 131 Q CB -0.197 28.541 28.738 -0.001 0.000 0.915 131 Q HN 0.585 nan 8.270 nan 0.000 0.416 132 Q N -0.806 118.982 119.800 -0.020 0.000 2.364 132 Q HA -0.071 4.269 4.340 -0.000 0.000 0.207 132 Q C 0.051 176.034 176.000 -0.028 0.000 0.970 132 Q CA 1.497 57.290 55.803 -0.016 0.000 0.888 132 Q CB -0.407 28.330 28.738 -0.003 0.000 0.951 132 Q HN 0.576 nan 8.270 nan 0.000 0.469 133 D N 0.762 121.130 120.400 -0.054 0.000 2.502 133 D HA 0.326 4.966 4.640 -0.000 0.000 0.301 133 D C -1.988 174.270 176.300 -0.071 0.000 1.202 133 D CA -2.466 51.496 54.000 -0.064 0.000 0.878 133 D CB 1.557 42.303 40.800 -0.090 0.000 1.062 133 D HN 0.161 nan 8.370 nan 0.000 0.499 134 P HA -0.017 nan 4.420 nan 0.000 0.222 134 P C 1.405 178.685 177.300 -0.033 0.000 1.147 134 P CA 0.510 63.588 63.100 -0.037 0.000 0.790 134 P CB 0.254 31.940 31.700 -0.023 0.000 0.780 135 G N 0.265 109.046 108.800 -0.032 0.000 2.559 135 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 135 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 135 G C 1.798 176.680 174.900 -0.030 0.000 1.126 135 G CA 0.045 45.129 45.100 -0.027 0.000 0.778 135 G HN 0.242 nan 8.290 nan 0.000 0.543 136 R N 0.398 120.869 120.500 -0.049 0.000 2.091 136 R HA -0.081 4.259 4.340 -0.000 0.000 0.238 136 R C 2.520 178.817 176.300 -0.005 0.000 1.136 136 R CA 1.552 57.623 56.100 -0.048 0.000 0.959 136 R CB -0.287 29.934 30.300 -0.132 0.000 0.856 136 R HN 0.362 nan 8.270 nan 0.000 0.437 137 R N 0.165 120.675 120.500 0.016 0.000 2.080 137 R HA -0.206 4.134 4.340 -0.000 0.000 0.236 137 R C 2.379 178.663 176.300 -0.027 0.000 1.137 137 R CA 1.970 58.113 56.100 0.072 0.000 0.943 137 R CB -0.297 30.072 30.300 0.115 0.000 0.846 137 R HN 0.030 nan 8.270 nan 0.000 0.431 138 R N 0.971 121.452 120.500 -0.031 0.000 2.083 138 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 138 R C 2.162 178.420 176.300 -0.069 0.000 1.137 138 R CA 1.926 57.992 56.100 -0.057 0.000 0.951 138 R CB -0.468 29.811 30.300 -0.035 0.000 0.851 138 R HN 0.285 nan 8.270 nan 0.000 0.434 139 R N -0.877 119.596 120.500 -0.045 0.000 2.096 139 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 139 R C 2.136 178.407 176.300 -0.048 0.000 1.127 139 R CA 1.918 57.997 56.100 -0.035 0.000 0.968 139 R CB -0.424 29.869 30.300 -0.011 0.000 0.861 139 R HN 0.322 nan 8.270 nan 0.000 0.440 140 T N 1.301 115.819 114.554 -0.060 0.000 2.777 140 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 140 T C 1.934 176.498 174.700 -0.227 0.000 1.040 140 T CA 1.029 63.079 62.100 -0.083 0.000 1.141 140 T CB -0.096 68.763 68.868 -0.014 0.000 0.868 140 T HN 0.144 nan 8.240 nan 0.000 0.444 141 I N 1.301 121.670 120.570 -0.336 0.000 2.252 141 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 141 I C 2.240 178.241 176.117 -0.193 0.000 1.102 141 I CA 1.099 62.178 61.300 -0.368 0.000 1.385 141 I CB -0.323 37.462 38.000 -0.358 0.000 1.064 141 I HN 0.110 nan 8.210 nan 0.000 0.414 142 D N 0.780 121.101 120.400 -0.132 0.000 2.117 142 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 142 D C 2.115 178.371 176.300 -0.074 0.000 0.987 142 D CA 1.149 55.097 54.000 -0.087 0.000 0.829 142 D CB -0.309 40.454 40.800 -0.061 0.000 0.961 142 D HN 0.301 nan 8.370 nan 0.000 0.460 143 L N 0.184 121.369 121.223 -0.063 0.000 2.027 143 L HA -0.169 4.171 4.340 -0.000 0.000 0.206 143 L C 2.334 179.173 176.870 -0.051 0.000 1.074 143 L CA 1.414 56.232 54.840 -0.036 0.000 0.745 143 L CB -0.338 41.723 42.059 0.002 0.000 0.898 143 L HN -0.078 nan 8.230 nan 0.000 0.433 144 S N -0.945 114.720 115.700 -0.059 0.000 2.374 144 S HA -0.326 4.144 4.470 -0.000 0.000 0.227 144 S C 2.147 176.691 174.600 -0.094 0.000 1.037 144 S CA 1.847 60.034 58.200 -0.022 0.000 1.024 144 S CB -0.327 62.854 63.200 -0.032 0.000 0.861 144 S HN 0.648 nan 8.310 nan 0.000 0.456 145 Q N 0.034 119.772 119.800 -0.103 0.000 2.124 145 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 145 Q C 2.341 178.252 176.000 -0.147 0.000 0.977 145 Q CA 1.700 57.432 55.803 -0.118 0.000 0.850 145 Q CB -0.600 28.085 28.738 -0.088 0.000 0.901 145 Q HN 0.730 nan 8.270 nan 0.000 0.429 146 Q N -0.063 119.664 119.800 -0.121 0.000 2.119 146 Q HA 0.003 4.343 4.340 -0.000 0.000 0.201 146 Q C 2.305 178.203 176.000 -0.170 0.000 0.972 146 Q CA 1.447 57.182 55.803 -0.112 0.000 0.847 146 Q CB -0.434 28.264 28.738 -0.066 0.000 0.903 146 Q HN 0.535 nan 8.270 nan 0.000 0.433 147 L N 0.073 121.161 121.223 -0.227 0.000 2.017 147 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 147 L C 2.485 178.973 176.870 -0.635 0.000 1.073 147 L CA 1.242 55.870 54.840 -0.354 0.000 0.745 147 L CB -0.774 41.105 42.059 -0.300 0.000 0.894 147 L HN 0.123 nan 8.230 nan 0.000 0.432 148 A N -0.347 121.956 122.820 -0.861 0.000 1.908 148 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 148 A C 2.501 179.889 177.584 -0.327 0.000 1.181 148 A CA 1.880 53.453 52.037 -0.772 0.000 0.627 148 A CB -0.997 17.710 19.000 -0.490 0.000 0.818 148 A HN 0.266 nan 8.150 nan 0.000 0.445 149 L N -0.376 120.711 121.223 -0.227 0.000 2.017 149 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 149 L C 2.624 179.429 176.870 -0.109 0.000 1.073 149 L CA 2.277 57.041 54.840 -0.127 0.000 0.745 149 L CB -1.224 40.778 42.059 -0.096 0.000 0.894 149 L HN 0.451 nan 8.230 nan 0.000 0.432 150 V N -1.386 118.451 119.914 -0.128 0.000 2.287 150 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 150 V C 2.688 178.739 176.094 -0.072 0.000 1.053 150 V CA 2.303 64.552 62.300 -0.086 0.000 1.027 150 V CB -1.028 30.746 31.823 -0.082 0.000 0.646 150 V HN 0.775 nan 8.190 nan 0.000 0.447 151 C N -0.861 118.370 119.300 -0.114 0.000 2.425 151 C HA -0.181 4.279 4.460 -0.000 0.000 0.277 151 C C 2.827 177.817 174.990 0.001 0.000 1.280 151 C CA 1.385 60.380 59.018 -0.039 0.000 1.744 151 C CB -0.946 26.771 27.740 -0.039 0.000 1.989 151 C HN 0.649 nan 8.230 nan 0.000 0.491 152 Q N 0.684 120.467 119.800 -0.028 0.000 2.050 152 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 152 Q C 1.547 177.550 176.000 0.004 0.000 0.980 152 Q CA 1.834 57.637 55.803 0.000 0.000 0.840 152 Q CB -0.174 28.555 28.738 -0.015 0.000 0.898 152 Q HN 0.561 nan 8.270 nan 0.000 0.424 153 D N 0.148 120.542 120.400 -0.010 0.000 2.178 153 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 153 D C 1.274 177.581 176.300 0.010 0.000 0.980 153 D CA 0.967 54.966 54.000 -0.002 0.000 0.842 153 D CB 0.099 40.894 40.800 -0.009 0.000 0.948 153 D HN 0.315 nan 8.370 nan 0.000 0.472 154 L N -0.061 121.172 121.223 0.016 0.000 2.667 154 L HA 0.108 4.448 4.340 -0.000 0.000 0.232 154 L C -0.215 176.683 176.870 0.048 0.000 1.138 154 L CA -0.181 54.677 54.840 0.030 0.000 0.921 154 L CB 0.221 42.296 42.059 0.027 0.000 1.180 154 L HN -0.205 nan 8.230 nan 0.000 0.487 155 D N 0.630 121.060 120.400 0.050 0.000 2.708 155 D HA -0.145 4.495 4.640 -0.000 0.000 0.236 155 D C -0.358 175.998 176.300 0.094 0.000 1.146 155 D CA 0.609 54.648 54.000 0.065 0.000 0.662 155 D CB -0.985 39.847 40.800 0.053 0.000 1.059 155 D HN -0.024 nan 8.370 nan 0.000 0.428 156 V N 0.647 120.629 119.914 0.113 0.000 2.370 156 V HA 0.355 4.475 4.120 -0.000 0.000 0.279 156 V C -1.757 174.474 176.094 0.228 0.000 1.029 156 V CA -1.522 60.876 62.300 0.164 0.000 0.870 156 V CB 1.674 33.592 31.823 0.159 0.000 0.984 156 V HN -0.038 nan 8.190 nan 0.000 0.451 157 P HA 0.084 nan 4.420 nan 0.000 0.265 157 P C -1.295 176.385 177.300 0.632 0.000 1.193 157 P CA 0.202 63.554 63.100 0.420 0.000 0.765 157 P CB 0.105 31.978 31.700 0.287 0.000 0.823 158 Y N 4.011 124.556 120.300 0.408 0.000 2.331 158 Y HA 0.515 5.065 4.550 -0.000 0.000 0.334 158 Y C -1.223 174.629 175.900 -0.080 0.000 0.960 158 Y CA -1.355 56.841 58.100 0.160 0.000 1.130 158 Y CB 1.163 39.652 38.460 0.049 0.000 1.164 158 Y HN 0.185 nan 8.280 nan 0.000 0.458 159 L N 6.524 127.185 121.223 -0.937 0.000 2.272 159 L HA 0.414 4.754 4.340 -0.000 0.000 0.289 159 L C -0.946 175.279 176.870 -1.074 0.000 1.032 159 L CA -0.228 53.847 54.840 -1.274 0.000 0.810 159 L CB 0.911 41.812 42.059 -1.929 0.000 1.205 159 L HN 0.662 nan 8.230 nan 0.000 0.422 160 D N 3.437 123.408 120.400 -0.715 0.000 2.380 160 D HA 0.164 4.804 4.640 -0.000 0.000 0.230 160 D C 0.883 176.882 176.300 -0.502 0.000 1.154 160 D CA -0.110 53.579 54.000 -0.518 0.000 0.859 160 D CB 1.227 41.892 40.800 -0.224 0.000 1.045 160 D HN 0.419 nan 8.370 nan 0.000 0.495 161 V N 2.362 121.917 119.914 -0.598 0.000 3.608 161 V HA 0.107 4.227 4.120 -0.000 0.000 0.269 161 V C 1.928 177.692 176.094 -0.551 0.000 1.245 161 V CA 0.172 62.038 62.300 -0.724 0.000 1.138 161 V CB -0.972 30.114 31.823 -1.229 0.000 0.841 161 V HN 0.366 nan 8.190 nan 0.000 0.451 162 F N 2.650 122.315 119.950 -0.475 0.000 2.069 162 F HA 0.035 4.562 4.527 -0.000 0.000 0.298 162 F C 0.072 175.688 175.800 -0.306 0.000 1.113 162 F CA 2.442 60.223 58.000 -0.365 0.000 1.214 162 F CB -1.284 37.580 39.000 -0.227 0.000 0.978 162 F HN 0.256 nan 8.300 nan 0.000 0.474 163 P HA -0.174 nan 4.420 nan 0.000 0.215 163 P C 1.540 178.726 177.300 -0.190 0.000 1.153 163 P CA 1.734 64.796 63.100 -0.064 0.000 0.853 163 P CB -0.141 31.528 31.700 -0.052 0.000 0.788 164 L N -2.181 118.885 121.223 -0.261 0.000 2.552 164 L HA 0.010 4.350 4.340 -0.000 0.000 0.227 164 L C 2.006 178.681 176.870 -0.326 0.000 1.146 164 L CA 1.051 55.731 54.840 -0.266 0.000 0.858 164 L CB -0.777 41.114 42.059 -0.280 0.000 0.969 164 L HN -0.084 nan 8.230 nan 0.000 0.451 165 L N -1.290 119.651 121.223 -0.470 0.000 2.640 165 L HA 0.198 4.538 4.340 -0.000 0.000 0.230 165 L C 0.734 177.356 176.870 -0.415 0.000 1.123 165 L CA -0.078 54.439 54.840 -0.538 0.000 0.900 165 L CB 0.128 41.567 42.059 -1.034 0.000 1.146 165 L HN 0.221 nan 8.230 nan 0.000 0.484 166 E N 1.254 121.237 120.200 -0.362 0.000 2.349 166 E HA 0.248 4.598 4.350 -0.000 0.000 0.262 166 E C 0.427 176.961 176.600 -0.110 0.000 1.088 166 E CA -0.281 55.970 56.400 -0.248 0.000 0.899 166 E CB 0.661 30.233 29.700 -0.214 0.000 1.044 166 E HN 0.098 nan 8.360 nan 0.000 0.420 167 K N 2.378 122.744 120.400 -0.058 0.000 2.511 167 K HA 0.022 4.342 4.320 -0.000 0.000 0.280 167 K C -1.792 174.813 176.600 0.007 0.000 1.008 167 K CA -0.562 55.740 56.287 0.025 0.000 1.050 167 K CB -0.716 31.812 32.500 0.046 0.000 0.889 167 K HN 0.380 nan 8.250 nan 0.000 0.484 168 P HA 0.080 nan 4.420 nan 0.000 0.261 168 P C 0.272 177.612 177.300 0.067 0.000 1.268 168 P CA -0.090 63.044 63.100 0.057 0.000 0.833 168 P CB 0.318 32.028 31.700 0.017 0.000 1.231 169 S N 0.862 116.585 115.700 0.038 0.000 2.554 169 S HA 0.000 4.470 4.470 -0.000 0.000 0.290 169 S C 1.549 176.242 174.600 0.154 0.000 1.309 169 S CA -0.029 58.202 58.200 0.051 0.000 1.047 169 S CB 0.458 63.655 63.200 -0.004 0.000 0.828 169 S HN 0.046 nan 8.310 nan 0.000 0.509 170 V N 4.865 124.855 119.914 0.127 0.000 2.970 170 V HA -0.007 4.113 4.120 -0.000 0.000 0.260 170 V C 1.895 178.087 176.094 0.164 0.000 1.100 170 V CA 1.156 63.545 62.300 0.148 0.000 1.122 170 V CB -1.387 30.465 31.823 0.049 0.000 0.721 170 V HN 0.971 nan 8.190 nan 0.000 0.483 171 W N 1.277 122.537 121.300 -0.067 0.000 2.289 171 W HA -0.283 4.377 4.660 -0.000 0.000 0.331 171 W C 2.079 178.517 176.519 -0.135 0.000 1.283 171 W CA 2.781 60.032 57.345 -0.156 0.000 1.252 171 W CB -0.484 28.832 29.460 -0.241 0.000 1.153 171 W HN 0.318 nan 8.180 nan 0.000 0.467 172 L N -0.699 120.586 121.223 0.104 0.000 2.156 172 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 172 L C 2.691 179.467 176.870 -0.157 0.000 1.095 172 L CA 0.995 55.805 54.840 -0.050 0.000 0.770 172 L CB -1.097 40.911 42.059 -0.085 0.000 0.914 172 L HN 0.030 nan 8.230 nan 0.000 0.439 173 H N 0.139 119.192 119.070 -0.028 0.000 2.326 173 H HA -0.128 4.428 4.556 -0.000 0.000 0.301 173 H C 2.010 177.298 175.328 -0.066 0.000 1.081 173 H CA 1.470 57.497 56.048 -0.036 0.000 1.334 173 H CB 0.072 29.820 29.762 -0.024 0.000 1.385 173 H HN 0.460 nan 8.280 nan 0.000 0.504 174 E N 0.677 120.887 120.200 0.015 0.000 2.110 174 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 174 E C 2.470 178.997 176.600 -0.121 0.000 0.988 174 E CA 0.693 57.052 56.400 -0.069 0.000 0.804 174 E CB 0.007 29.628 29.700 -0.132 0.000 0.745 174 E HN 0.369 nan 8.360 nan 0.000 0.458 175 A N 1.887 124.584 122.820 -0.204 0.000 1.877 175 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 175 A C 2.083 179.618 177.584 -0.082 0.000 1.186 175 A CA 1.621 53.543 52.037 -0.191 0.000 0.620 175 A CB -0.389 18.457 19.000 -0.256 0.000 0.822 175 A HN 0.058 nan 8.150 nan 0.000 0.443 176 K N -0.422 119.946 120.400 -0.053 0.000 2.097 176 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 176 K C 2.033 178.632 176.600 -0.003 0.000 1.049 176 K CA 1.188 57.465 56.287 -0.016 0.000 0.933 176 K CB -0.270 32.219 32.500 -0.018 0.000 0.717 176 K HN 0.396 nan 8.250 nan 0.000 0.442 177 A N 0.892 123.711 122.820 -0.002 0.000 2.014 177 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 177 A C 1.705 179.289 177.584 0.000 0.000 1.163 177 A CA 1.315 53.355 52.037 0.005 0.000 0.652 177 A CB -0.465 18.541 19.000 0.010 0.000 0.808 177 A HN 0.398 nan 8.150 nan 0.000 0.449 178 N N 0.704 119.399 118.700 -0.010 0.000 2.227 178 N HA -0.058 4.682 4.740 -0.000 0.000 0.203 178 N C 0.504 176.021 175.510 0.013 0.000 1.037 178 N CA 1.615 54.666 53.050 0.001 0.000 1.005 178 N CB -0.114 38.372 38.487 -0.001 0.000 1.214 178 N HN 0.338 nan 8.380 nan 0.000 0.527 179 D N -2.454 117.955 120.400 0.015 0.000 2.513 179 D HA 0.283 4.923 4.640 -0.000 0.000 0.222 179 D C 0.926 177.226 176.300 0.001 0.000 1.210 179 D CA 0.432 54.448 54.000 0.026 0.000 0.825 179 D CB 0.010 40.854 40.800 0.074 0.000 1.037 179 D HN 0.637 nan 8.370 nan 0.000 0.506 180 G N -0.385 108.407 108.800 -0.013 0.000 2.225 180 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.254 180 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.254 180 G C 0.865 175.746 174.900 -0.033 0.000 0.988 180 G CA 0.484 45.594 45.100 0.017 0.000 0.625 180 G HN 0.396 nan 8.290 nan 0.000 0.527 181 V N -0.649 119.116 119.914 -0.248 0.000 3.137 181 V HA 0.310 4.430 4.120 -0.000 0.000 0.236 181 V C 0.713 176.486 176.094 -0.535 0.000 1.260 181 V CA 1.117 63.042 62.300 -0.624 0.000 1.244 181 V CB 0.270 31.431 31.823 -1.103 0.000 1.016 181 V HN 0.448 nan 8.190 nan 0.000 0.477 182 H N 2.367 121.395 119.070 -0.070 0.000 2.476 182 H HA 0.487 5.043 4.556 -0.000 0.000 0.328 182 H C -2.529 172.657 175.328 -0.237 0.000 1.073 182 H CA -1.975 54.053 56.048 -0.034 0.000 1.229 182 H CB 1.688 31.482 29.762 0.055 0.000 1.432 182 H HN 0.234 nan 8.280 nan 0.000 0.477 183 P HA 0.113 nan 4.420 nan 0.000 0.297 183 P C -0.488 176.666 177.300 -0.243 0.000 1.303 183 P CA -0.390 62.359 63.100 -0.584 0.000 0.753 183 P CB 1.615 32.560 31.700 -1.258 0.000 1.281 184 Q N -1.233 118.470 119.800 -0.162 0.000 3.274 184 Q HA 0.583 4.923 4.340 -0.000 0.000 0.240 184 Q C 1.728 177.793 176.000 0.109 0.000 1.075 184 Q CA -0.591 55.233 55.803 0.034 0.000 0.702 184 Q CB -0.367 28.374 28.738 0.006 0.000 3.188 184 Q HN 0.316 nan 8.270 nan 0.000 0.369 185 A N 0.264 123.139 122.820 0.092 0.000 1.930 185 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 185 A C 1.903 179.548 177.584 0.102 0.000 1.175 185 A CA 1.903 54.008 52.037 0.113 0.000 0.627 185 A CB -1.401 17.633 19.000 0.057 0.000 0.815 185 A HN 0.737 nan 8.150 nan 0.000 0.443 186 G N -0.569 108.261 108.800 0.050 0.000 2.408 186 G HA2 0.069 4.029 3.960 -0.000 0.000 0.217 186 G HA3 0.069 4.029 3.960 -0.000 0.000 0.217 186 G C 1.485 176.422 174.900 0.062 0.000 1.150 186 G CA 1.204 46.331 45.100 0.045 0.000 0.776 186 G HN 0.657 nan 8.290 nan 0.000 0.542 187 G N -0.026 108.771 108.800 -0.006 0.000 2.404 187 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.215 187 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.215 187 G C 1.598 176.605 174.900 0.179 0.000 1.174 187 G CA 0.815 45.916 45.100 0.001 0.000 0.780 187 G HN 0.398 nan 8.290 nan 0.000 0.537 188 Y N 1.404 121.819 120.300 0.193 0.000 2.274 188 Y HA -0.057 4.493 4.550 -0.000 0.000 0.290 188 Y C 3.266 179.304 175.900 0.229 0.000 1.145 188 Y CA 1.452 59.713 58.100 0.270 0.000 1.203 188 Y CB -0.673 37.854 38.460 0.113 0.000 0.984 188 Y HN 0.123 nan 8.280 nan 0.000 0.533 189 T N -0.450 114.268 114.554 0.273 0.000 2.777 189 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 189 T C 1.683 176.476 174.700 0.155 0.000 1.040 189 T CA 1.540 63.745 62.100 0.175 0.000 1.141 189 T CB -0.152 68.781 68.868 0.108 0.000 0.868 189 T HN 0.425 nan 8.240 nan 0.000 0.444 190 E N 0.042 120.334 120.200 0.152 0.000 2.106 190 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 190 E C 1.866 178.497 176.600 0.051 0.000 0.984 190 E CA 0.742 57.188 56.400 0.078 0.000 0.806 190 E CB -0.203 29.532 29.700 0.058 0.000 0.750 190 E HN 0.391 nan 8.360 nan 0.000 0.458 191 F N 1.670 121.587 119.950 -0.055 0.000 2.075 191 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 191 F C 2.269 177.935 175.800 -0.223 0.000 1.113 191 F CA 1.362 59.215 58.000 -0.244 0.000 1.218 191 F CB -0.638 38.241 39.000 -0.203 0.000 0.984 191 F HN -0.072 nan 8.300 nan 0.000 0.472 192 A N -0.028 122.987 122.820 0.325 0.000 1.908 192 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 192 A C 2.363 179.977 177.584 0.050 0.000 1.181 192 A CA 2.114 54.270 52.037 0.199 0.000 0.627 192 A CB -1.139 17.967 19.000 0.177 0.000 0.818 192 A HN 0.313 nan 8.150 nan 0.000 0.445 193 R N -0.341 120.183 120.500 0.039 0.000 2.115 193 R HA -0.017 4.323 4.340 -0.000 0.000 0.230 193 R C 1.993 178.269 176.300 -0.041 0.000 1.111 193 R CA 1.463 57.567 56.100 0.007 0.000 0.976 193 R CB -1.167 29.140 30.300 0.011 0.000 0.870 193 R HN 0.724 nan 8.270 nan 0.000 0.445 194 I N -0.059 120.435 120.570 -0.126 0.000 2.226 194 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 194 I C 2.423 178.443 176.117 -0.161 0.000 1.100 194 I CA 1.541 62.715 61.300 -0.210 0.000 1.374 194 I CB -0.359 37.387 38.000 -0.424 0.000 1.057 194 I HN 0.097 nan 8.210 nan 0.000 0.413 195 V N 0.515 120.318 119.914 -0.186 0.000 2.358 195 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 195 V C 2.283 178.356 176.094 -0.035 0.000 1.047 195 V CA 1.780 63.997 62.300 -0.139 0.000 1.035 195 V CB -0.642 30.986 31.823 -0.325 0.000 0.658 195 V HN 0.404 nan 8.190 nan 0.000 0.452 196 E N 0.230 120.400 120.200 -0.049 0.000 2.267 196 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 196 E C 1.695 178.442 176.600 0.246 0.000 0.998 196 E CA 0.917 57.401 56.400 0.140 0.000 0.830 196 E CB -0.110 29.661 29.700 0.117 0.000 0.751 196 E HN 0.543 nan 8.360 nan 0.000 0.491 197 N N -0.437 118.370 118.700 0.179 0.000 2.336 197 N HA -0.054 4.686 4.740 -0.000 0.000 0.189 197 N C -0.532 175.146 175.510 0.281 0.000 1.113 197 N CA 0.062 53.223 53.050 0.185 0.000 0.858 197 N CB 0.191 38.734 38.487 0.094 0.000 0.970 197 N HN 0.145 nan 8.380 nan 0.000 0.471 198 W N 2.652 124.020 121.300 0.112 0.000 2.356 198 W HA 0.080 4.740 4.660 -0.000 0.000 0.311 198 W C 1.316 177.959 176.519 0.208 0.000 1.328 198 W CA -1.094 56.327 57.345 0.127 0.000 1.251 198 W CB 0.415 29.948 29.460 0.123 0.000 1.280 198 W HN 0.078 nan 8.180 nan 0.000 0.524 199 D N 4.189 124.718 120.400 0.216 0.000 2.149 199 D HA -0.233 4.407 4.640 -0.000 0.000 0.198 199 D C 2.004 178.182 176.300 -0.203 0.000 0.990 199 D CA 2.370 56.382 54.000 0.021 0.000 0.839 199 D CB 0.192 41.015 40.800 0.038 0.000 0.948 199 D HN 0.373 nan 8.370 nan 0.000 0.460 200 A N 0.047 122.460 122.820 -0.678 0.000 1.969 200 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 200 A C 2.163 179.492 177.584 -0.426 0.000 1.169 200 A CA 1.114 52.688 52.037 -0.771 0.000 0.635 200 A CB -1.211 16.964 19.000 -1.376 0.000 0.810 200 A HN 0.665 nan 8.150 nan 0.000 0.445 201 W N 0.442 121.450 121.300 -0.486 0.000 2.441 201 W HA -0.064 4.596 4.660 -0.000 0.000 0.302 201 W C 1.508 178.148 176.519 0.203 0.000 1.191 201 W CA 1.245 58.634 57.345 0.072 0.000 1.327 201 W CB -0.318 29.328 29.460 0.310 0.000 1.128 201 W HN 0.280 nan 8.180 nan 0.000 0.522 202 L N 1.448 122.822 121.223 0.252 0.000 2.187 202 L HA -0.300 4.040 4.340 -0.000 0.000 0.213 202 L C 2.259 179.085 176.870 -0.074 0.000 1.100 202 L CA 1.674 56.590 54.840 0.126 0.000 0.765 202 L CB -1.162 40.995 42.059 0.164 0.000 0.904 202 L HN 0.068 nan 8.230 nan 0.000 0.437 203 N N -0.354 118.251 118.700 -0.158 0.000 2.192 203 N HA -0.238 4.502 4.740 -0.000 0.000 0.188 203 N C 1.549 176.691 175.510 -0.613 0.000 1.013 203 N CA 1.736 54.581 53.050 -0.342 0.000 0.863 203 N CB -0.151 38.114 38.487 -0.370 0.000 0.990 203 N HN 0.310 nan 8.380 nan 0.000 0.430 204 W N -1.375 119.553 121.300 -0.619 0.000 2.539 204 W HA 0.286 4.946 4.660 -0.000 0.000 0.281 204 W C 0.127 175.853 176.519 -1.323 0.000 1.220 204 W CA -0.156 56.538 57.345 -1.086 0.000 1.332 204 W CB -0.033 28.444 29.460 -1.640 0.000 1.095 204 W HN -0.148 nan 8.180 nan 0.000 0.571 205 F N 0.000 119.726 119.950 -0.373 0.000 2.286 205 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 205 F CA 0.000 57.703 58.000 -0.494 0.000 1.383 205 F CB 0.000 38.628 39.000 -0.619 0.000 1.145 205 F HN 0.000 nan 8.300 nan 0.000 0.574