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 1twz_1_A DATA FIRST_RESID 2 DATA SEQUENCE KWDYDLRCGE YTLNLNEKTL IMGILNVTPD SFSDGGSYNE VDAAVRHAKE DATA SEQUENCE MRDEGAHIID IGGESXXXXX XXVSVEEEIK RVVPMIQAVS KEVKLPISID DATA SEQUENCE TYKAEVAKQA IEAGAHIIND IWGAKAEPKI AEVAAHYDVP IILMHNRDNM DATA SEQUENCE NYRNLMADMI ADLYDSIKIA KDAGVRDENI ILDPGIGFAK TPEQNLEAMR DATA SEQUENCE NLEQLNVLGY PVLLGTSRKS FIGHVLDLPV EERLEGTGAT VCLGIEKGCE DATA SEQUENCE FVRVHDVKEM SRMAKMMDAM IGK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.406 176.600 -0.323 0.000 0.988 2 K CA 0.000 56.180 56.287 -0.178 0.000 0.838 2 K CB 0.000 32.410 32.500 -0.150 0.000 1.064 3 W N 2.861 124.102 121.300 -0.098 0.000 2.532 3 W HA 0.229 4.889 4.660 -0.000 0.000 0.321 3 W C -0.118 176.338 176.519 -0.105 0.000 1.037 3 W CA -0.483 56.776 57.345 -0.144 0.000 1.220 3 W CB 1.696 30.979 29.460 -0.296 0.000 1.361 3 W HN 0.207 nan 8.180 nan 0.000 0.468 4 D N 1.686 122.252 120.400 0.276 0.000 2.336 4 D HA -0.038 4.602 4.640 -0.000 0.000 0.229 4 D C -0.260 176.213 176.300 0.288 0.000 1.061 4 D CA 0.292 54.424 54.000 0.221 0.000 0.875 4 D CB -0.415 40.492 40.800 0.179 0.000 0.904 4 D HN 0.312 nan 8.370 nan 0.000 0.525 5 Y N -2.367 118.032 120.300 0.166 0.000 2.625 5 Y HA 0.622 5.172 4.550 0.000 0.000 0.338 5 Y C -1.184 174.755 175.900 0.064 0.000 1.123 5 Y CA -1.541 56.618 58.100 0.099 0.000 1.046 5 Y CB 0.887 39.399 38.460 0.087 0.000 1.299 5 Y HN -0.334 nan 8.280 nan 0.000 0.464 6 D N 1.434 121.922 120.400 0.148 0.000 2.326 6 D HA 0.313 4.953 4.640 -0.000 0.000 0.251 6 D C -0.864 175.536 176.300 0.167 0.000 1.023 6 D CA -0.451 53.571 54.000 0.037 0.000 0.966 6 D CB 2.326 43.162 40.800 0.061 0.000 1.156 6 D HN 0.641 nan 8.370 nan 0.000 0.494 7 L N 2.090 123.355 121.223 0.070 0.000 2.283 7 L HA 0.155 4.495 4.340 -0.000 0.000 0.287 7 L C 0.088 177.032 176.870 0.123 0.000 1.073 7 L CA -0.401 54.525 54.840 0.142 0.000 0.822 7 L CB 0.165 42.298 42.059 0.124 0.000 1.186 7 L HN 0.038 nan 8.230 nan 0.000 0.436 8 R N 3.184 123.762 120.500 0.131 0.000 2.298 8 R HA 0.240 4.580 4.340 -0.000 0.000 0.310 8 R C -0.663 175.695 176.300 0.098 0.000 1.068 8 R CA -0.281 55.879 56.100 0.098 0.000 0.957 8 R CB 0.642 30.991 30.300 0.082 0.000 1.003 8 R HN 0.578 nan 8.270 nan 0.000 0.454 9 C N 2.589 121.946 119.300 0.096 0.000 3.482 9 C HA 0.343 4.803 4.460 -0.000 0.000 0.208 9 C C 1.254 176.310 174.990 0.109 0.000 1.306 9 C CA -0.430 58.663 59.018 0.124 0.000 1.254 9 C CB -0.163 27.647 27.740 0.116 0.000 1.832 9 C HN 1.071 nan 8.230 nan 0.000 0.554 10 G N 3.145 112.005 108.800 0.101 0.000 2.660 10 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.321 10 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.321 10 G C 0.961 175.814 174.900 -0.079 0.000 1.246 10 G CA 1.104 46.236 45.100 0.053 0.000 1.000 10 G HN 0.715 nan 8.290 nan 0.000 0.550 11 E N -0.230 119.816 120.200 -0.257 0.000 2.338 11 E HA 0.089 4.439 4.350 -0.000 0.000 0.197 11 E C 0.461 176.780 176.600 -0.469 0.000 1.007 11 E CA 1.082 57.222 56.400 -0.435 0.000 0.849 11 E CB -0.095 29.229 29.700 -0.626 0.000 0.774 11 E HN 0.627 nan 8.360 nan 0.000 0.506 12 Y N 0.341 120.605 120.300 -0.060 0.000 2.468 12 Y HA 0.470 5.020 4.550 0.000 0.000 0.342 12 Y C -0.003 175.875 175.900 -0.037 0.000 1.021 12 Y CA -1.263 56.797 58.100 -0.068 0.000 1.079 12 Y CB 2.200 40.581 38.460 -0.132 0.000 1.226 12 Y HN -0.316 nan 8.280 nan 0.000 0.460 13 T N 4.039 118.681 114.554 0.148 0.000 2.848 13 T HA 0.529 4.879 4.350 -0.000 0.000 0.285 13 T C -0.812 173.923 174.700 0.058 0.000 0.995 13 T CA -0.716 61.437 62.100 0.087 0.000 0.970 13 T CB 0.643 69.548 68.868 0.062 0.000 0.976 13 T HN 0.394 nan 8.240 nan 0.000 0.441 14 L N 3.693 124.941 121.223 0.041 0.000 2.280 14 L HA 0.461 4.801 4.340 -0.000 0.000 0.287 14 L C 0.512 177.346 176.870 -0.061 0.000 1.023 14 L CA -0.991 53.845 54.840 -0.007 0.000 0.819 14 L CB 0.944 43.025 42.059 0.036 0.000 1.212 14 L HN 0.517 nan 8.230 nan 0.000 0.420 15 N N 3.082 121.726 118.700 -0.093 0.000 2.518 15 N HA 0.136 4.876 4.740 -0.000 0.000 0.266 15 N C 0.405 175.794 175.510 -0.201 0.000 1.196 15 N CA 0.138 53.117 53.050 -0.119 0.000 0.947 15 N CB 1.477 39.910 38.487 -0.089 0.000 1.098 15 N HN 0.584 nan 8.380 nan 0.000 0.450 16 L N 2.511 123.596 121.223 -0.230 0.000 2.616 16 L HA 0.187 4.527 4.340 -0.000 0.000 0.229 16 L C 1.408 178.216 176.870 -0.104 0.000 1.110 16 L CA 0.025 54.674 54.840 -0.319 0.000 0.884 16 L CB -0.002 41.676 42.059 -0.634 0.000 1.115 16 L HN 0.493 nan 8.230 nan 0.000 0.481 17 N N 0.282 118.959 118.700 -0.038 0.000 2.432 17 N HA -0.090 4.650 4.740 -0.000 0.000 0.174 17 N C 1.614 177.102 175.510 -0.037 0.000 1.037 17 N CA 0.918 53.976 53.050 0.013 0.000 0.892 17 N CB 0.285 38.789 38.487 0.028 0.000 1.049 17 N HN 0.512 nan 8.380 nan 0.000 0.442 18 E N 1.464 121.623 120.200 -0.069 0.000 2.158 18 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 18 E C 0.154 176.706 176.600 -0.080 0.000 0.982 18 E CA 0.730 57.091 56.400 -0.065 0.000 0.823 18 E CB 0.075 29.737 29.700 -0.063 0.000 0.766 18 E HN 0.260 nan 8.360 nan 0.000 0.468 19 K N -0.027 120.296 120.400 -0.128 0.000 2.556 19 K HA 0.332 4.652 4.320 -0.000 0.000 0.274 19 K C -1.144 175.350 176.600 -0.177 0.000 0.966 19 K CA -0.863 55.347 56.287 -0.129 0.000 0.865 19 K CB 1.406 33.828 32.500 -0.130 0.000 1.444 19 K HN -0.261 nan 8.250 nan 0.000 0.433 20 T N 2.478 116.961 114.554 -0.119 0.000 2.829 20 T HA 0.098 4.448 4.350 -0.000 0.000 0.293 20 T C 0.272 174.889 174.700 -0.138 0.000 0.970 20 T CA -0.084 61.938 62.100 -0.130 0.000 1.168 20 T CB -0.278 68.567 68.868 -0.038 0.000 0.911 20 T HN 0.272 nan 8.240 nan 0.000 0.535 21 L N 4.391 125.469 121.223 -0.243 0.000 2.349 21 L HA 0.372 4.712 4.340 -0.000 0.000 0.275 21 L C 0.224 177.230 176.870 0.226 0.000 1.115 21 L CA -0.864 53.914 54.840 -0.103 0.000 0.820 21 L CB 0.460 42.398 42.059 -0.203 0.000 1.135 21 L HN 0.410 nan 8.230 nan 0.000 0.445 22 I N 4.182 125.043 120.570 0.486 0.000 2.312 22 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 22 I C 0.052 176.260 176.117 0.153 0.000 1.008 22 I CA -0.302 61.133 61.300 0.225 0.000 1.226 22 I CB 1.241 39.285 38.000 0.073 0.000 1.371 22 I HN 0.703 nan 8.210 nan 0.000 0.468 23 M N 5.784 125.453 119.600 0.115 0.000 2.088 23 M HA 0.554 5.034 4.480 -0.000 0.000 0.346 23 M C 0.096 176.381 176.300 -0.024 0.000 1.111 23 M CA -0.341 54.983 55.300 0.039 0.000 1.017 23 M CB 1.083 33.695 32.600 0.021 0.000 1.568 23 M HN 0.694 nan 8.290 nan 0.000 0.445 24 G N 6.169 114.929 108.800 -0.066 0.000 2.339 24 G HA2 0.471 4.431 3.960 -0.000 0.000 0.287 24 G HA3 0.471 4.431 3.960 -0.000 0.000 0.287 24 G C -0.325 174.500 174.900 -0.125 0.000 1.163 24 G CA -0.739 44.297 45.100 -0.107 0.000 0.872 24 G HN 0.863 nan 8.290 nan 0.000 0.464 25 I N 2.897 123.380 120.570 -0.146 0.000 2.389 25 I HA 0.041 4.211 4.170 -0.000 0.000 0.295 25 I C 0.387 176.474 176.117 -0.050 0.000 1.117 25 I CA -0.368 60.844 61.300 -0.147 0.000 1.317 25 I CB 0.795 38.582 38.000 -0.355 0.000 1.431 25 I HN 0.253 nan 8.210 nan 0.000 0.521 26 L N 7.640 128.836 121.223 -0.044 0.000 2.500 26 L HA 0.058 4.398 4.340 -0.000 0.000 0.272 26 L C 0.512 177.469 176.870 0.145 0.000 1.149 26 L CA 0.165 55.025 54.840 0.033 0.000 0.897 26 L CB 0.100 42.157 42.059 -0.003 0.000 1.178 26 L HN 0.596 nan 8.230 nan 0.000 0.473 27 N N 4.575 123.461 118.700 0.310 0.000 2.411 27 N HA 0.093 4.833 4.740 -0.000 0.000 0.259 27 N C -0.619 174.956 175.510 0.107 0.000 1.103 27 N CA -0.336 52.821 53.050 0.177 0.000 0.954 27 N CB 1.571 40.115 38.487 0.096 0.000 1.085 27 N HN 0.370 nan 8.380 nan 0.000 0.485 28 V N 3.271 123.225 119.914 0.067 0.000 2.435 28 V HA 0.344 4.464 4.120 -0.000 0.000 0.263 28 V C -0.357 175.751 176.094 0.023 0.000 1.087 28 V CA -0.522 61.803 62.300 0.041 0.000 1.253 28 V CB -0.473 31.371 31.823 0.036 0.000 1.462 28 V HN 0.645 nan 8.190 nan 0.000 0.547 29 T N 7.620 122.180 114.554 0.010 0.000 2.775 29 T HA 0.274 4.624 4.350 -0.000 0.000 0.281 29 T C -2.028 172.674 174.700 0.004 0.000 0.908 29 T CA -0.163 61.939 62.100 0.003 0.000 1.123 29 T CB 0.477 69.337 68.868 -0.013 0.000 0.879 29 T HN 0.704 nan 8.240 nan 0.000 0.547 30 P HA 0.276 nan 4.420 nan 0.000 0.274 30 P C -0.714 176.602 177.300 0.028 0.000 1.256 30 P CA -0.607 62.505 63.100 0.019 0.000 0.795 30 P CB 0.783 32.498 31.700 0.024 0.000 1.038 31 D N 0.181 120.606 120.400 0.043 0.000 2.316 31 D HA 0.098 4.738 4.640 -0.000 0.000 0.245 31 D C 0.974 177.335 176.300 0.102 0.000 1.171 31 D CA 0.022 54.065 54.000 0.071 0.000 0.856 31 D CB 0.367 41.224 40.800 0.095 0.000 1.090 31 D HN 0.149 nan 8.370 nan 0.000 0.476 32 S N 1.411 117.178 115.700 0.111 0.000 2.571 32 S HA -0.122 4.348 4.470 -0.000 0.000 0.245 32 S C 1.051 175.826 174.600 0.292 0.000 0.976 32 S CA 0.419 58.709 58.200 0.150 0.000 0.954 32 S CB -0.039 63.233 63.200 0.119 0.000 0.756 32 S HN 0.422 nan 8.310 nan 0.000 0.535 33 F N 1.054 121.008 119.950 0.008 0.000 2.746 33 F HA 0.312 4.839 4.527 -0.000 0.000 0.313 33 F C 1.071 176.877 175.800 0.010 0.000 1.095 33 F CA -0.551 57.454 58.000 0.009 0.000 1.224 33 F CB 0.432 39.439 39.000 0.012 0.000 1.060 33 F HN 0.100 nan 8.300 nan 0.000 0.584 34 S N -1.121 114.654 115.700 0.125 0.000 2.667 34 S HA 0.416 4.886 4.470 -0.000 0.000 0.292 34 S C -0.161 174.457 174.600 0.031 0.000 1.126 34 S CA -0.350 57.882 58.200 0.052 0.000 0.881 34 S CB 1.991 65.234 63.200 0.070 0.000 1.132 34 S HN 0.127 nan 8.310 nan 0.000 0.492 35 D N -0.164 120.243 120.400 0.012 0.000 2.449 35 D HA 0.237 4.877 4.640 -0.000 0.000 0.210 35 D C 1.055 177.360 176.300 0.008 0.000 1.094 35 D CA 0.215 54.219 54.000 0.007 0.000 0.846 35 D CB -0.243 40.554 40.800 -0.005 0.000 1.003 35 D HN 0.614 nan 8.370 nan 0.000 0.504 36 G N 0.277 109.085 108.800 0.013 0.000 3.227 36 G HA2 0.459 4.419 3.960 -0.000 0.000 0.171 36 G HA3 0.459 4.419 3.960 -0.000 0.000 0.171 36 G C 0.303 175.213 174.900 0.018 0.000 1.463 36 G CA -0.186 44.921 45.100 0.013 0.000 1.016 36 G HN 0.183 nan 8.290 nan 0.000 0.594 37 G N 0.514 109.328 108.800 0.023 0.000 4.829 37 G HA2 0.461 4.421 3.960 -0.000 0.000 0.320 37 G HA3 0.461 4.421 3.960 -0.000 0.000 0.320 37 G C 0.003 174.930 174.900 0.044 0.000 1.445 37 G CA 0.012 45.127 45.100 0.025 0.000 1.151 37 G HN 0.439 nan 8.290 nan 0.000 0.572 38 S N -0.147 115.583 115.700 0.050 0.000 2.593 38 S HA 0.106 4.576 4.470 -0.000 0.000 0.269 38 S C 1.027 175.679 174.600 0.086 0.000 1.334 38 S CA -0.457 57.792 58.200 0.082 0.000 1.015 38 S CB 0.885 64.137 63.200 0.086 0.000 0.912 38 S HN 0.498 nan 8.310 nan 0.000 0.541 39 Y N 2.808 123.123 120.300 0.025 0.000 2.165 39 Y HA -0.243 4.307 4.550 -0.000 0.000 0.286 39 Y C 1.982 177.893 175.900 0.020 0.000 1.155 39 Y CA 1.988 60.100 58.100 0.021 0.000 1.164 39 Y CB -0.362 38.109 38.460 0.018 0.000 0.978 39 Y HN 0.664 nan 8.280 nan 0.000 0.513 40 N N 0.313 118.953 118.700 -0.099 0.000 2.080 40 N HA -0.183 4.557 4.740 -0.000 0.000 0.189 40 N C 1.682 177.095 175.510 -0.161 0.000 1.036 40 N CA 1.873 54.827 53.050 -0.159 0.000 0.846 40 N CB -0.343 38.131 38.487 -0.023 0.000 1.015 40 N HN 0.665 nan 8.380 nan 0.000 0.423 41 E N 1.000 121.150 120.200 -0.084 0.000 2.072 41 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 41 E C 2.111 178.662 176.600 -0.082 0.000 0.985 41 E CA 0.973 57.337 56.400 -0.060 0.000 0.801 41 E CB -0.336 29.352 29.700 -0.019 0.000 0.750 41 E HN 0.049 nan 8.360 nan 0.000 0.452 42 V N 1.975 121.830 119.914 -0.099 0.000 2.427 42 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 42 V C 2.091 178.099 176.094 -0.144 0.000 1.051 42 V CA 2.148 64.395 62.300 -0.088 0.000 1.048 42 V CB -0.614 31.182 31.823 -0.045 0.000 0.666 42 V HN 0.254 nan 8.190 nan 0.000 0.456 43 D N 0.356 120.572 120.400 -0.307 0.000 2.117 43 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 43 D C 2.131 178.321 176.300 -0.183 0.000 0.982 43 D CA 1.346 55.134 54.000 -0.353 0.000 0.828 43 D CB -0.110 40.193 40.800 -0.828 0.000 0.967 43 D HN 0.344 nan 8.370 nan 0.000 0.464 44 A N 0.543 123.271 122.820 -0.153 0.000 1.902 44 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 44 A C 2.377 179.953 177.584 -0.013 0.000 1.181 44 A CA 2.147 54.140 52.037 -0.073 0.000 0.623 44 A CB -1.122 17.836 19.000 -0.070 0.000 0.818 44 A HN 0.325 nan 8.150 nan 0.000 0.443 45 A N -0.540 122.271 122.820 -0.014 0.000 1.883 45 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 45 A C 2.249 179.853 177.584 0.033 0.000 1.186 45 A CA 1.920 53.977 52.037 0.033 0.000 0.624 45 A CB -1.038 17.968 19.000 0.010 0.000 0.822 45 A HN 0.416 nan 8.150 nan 0.000 0.444 46 V N -0.100 119.812 119.914 -0.004 0.000 2.295 46 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 46 V C 2.616 178.718 176.094 0.013 0.000 1.049 46 V CA 2.286 64.585 62.300 -0.001 0.000 1.024 46 V CB -0.851 30.967 31.823 -0.009 0.000 0.648 46 V HN 0.525 nan 8.190 nan 0.000 0.447 47 R N -0.988 119.521 120.500 0.015 0.000 2.105 47 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 47 R C 2.356 178.707 176.300 0.085 0.000 1.135 47 R CA 1.829 57.950 56.100 0.034 0.000 0.967 47 R CB -0.463 29.850 30.300 0.021 0.000 0.861 47 R HN 0.694 nan 8.270 nan 0.000 0.442 48 H N -0.629 118.427 119.070 -0.024 0.000 2.482 48 H HA 0.087 4.643 4.556 -0.000 0.000 0.286 48 H C 1.760 177.077 175.328 -0.019 0.000 1.017 48 H CA 0.791 56.829 56.048 -0.018 0.000 1.322 48 H CB 0.328 30.081 29.762 -0.014 0.000 1.426 48 H HN 0.262 nan 8.280 nan 0.000 0.546 49 A N 1.092 123.867 122.820 -0.075 0.000 1.930 49 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 49 A C 2.305 179.833 177.584 -0.093 0.000 1.176 49 A CA 0.894 52.847 52.037 -0.141 0.000 0.632 49 A CB -0.227 18.724 19.000 -0.081 0.000 0.819 49 A HN 0.301 nan 8.150 nan 0.000 0.445 50 K N -0.156 120.220 120.400 -0.039 0.000 2.032 50 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 50 K C 2.152 178.735 176.600 -0.029 0.000 1.048 50 K CA 1.837 58.109 56.287 -0.025 0.000 0.927 50 K CB -0.134 32.365 32.500 -0.001 0.000 0.712 50 K HN 0.780 nan 8.250 nan 0.000 0.441 51 E N 0.619 120.815 120.200 -0.007 0.000 2.072 51 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 51 E C 1.958 178.535 176.600 -0.038 0.000 0.985 51 E CA 1.203 57.605 56.400 0.005 0.000 0.801 51 E CB -0.125 29.614 29.700 0.064 0.000 0.750 51 E HN 0.215 nan 8.360 nan 0.000 0.452 52 M N 0.531 120.071 119.600 -0.099 0.000 2.159 52 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 52 M C 2.669 178.892 176.300 -0.129 0.000 1.063 52 M CA 1.404 56.622 55.300 -0.136 0.000 1.110 52 M CB -0.298 32.161 32.600 -0.235 0.000 1.374 52 M HN 0.120 nan 8.290 nan 0.000 0.411 53 R N 0.987 121.415 120.500 -0.119 0.000 2.091 53 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 53 R C 0.984 177.227 176.300 -0.095 0.000 1.136 53 R CA 2.023 58.053 56.100 -0.116 0.000 0.959 53 R CB -0.541 29.702 30.300 -0.095 0.000 0.856 53 R HN 0.319 nan 8.270 nan 0.000 0.437 54 D N 0.596 120.957 120.400 -0.065 0.000 2.310 54 D HA -0.096 4.544 4.640 -0.000 0.000 0.212 54 D C 1.181 177.451 176.300 -0.050 0.000 0.965 54 D CA 0.923 54.895 54.000 -0.047 0.000 0.879 54 D CB 0.004 40.788 40.800 -0.026 0.000 0.921 54 D HN 0.511 nan 8.370 nan 0.000 0.510 55 E N -0.842 119.320 120.200 -0.063 0.000 2.472 55 E HA 0.246 4.596 4.350 -0.000 0.000 0.196 55 E C 1.053 177.603 176.600 -0.084 0.000 1.033 55 E CA 0.339 56.706 56.400 -0.056 0.000 0.886 55 E CB 0.851 30.527 29.700 -0.040 0.000 0.944 55 E HN 0.256 nan 8.360 nan 0.000 0.492 56 G N 1.216 109.933 108.800 -0.138 0.000 2.198 56 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.156 56 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.156 56 G C 0.233 174.869 174.900 -0.439 0.000 1.012 56 G CA -0.204 44.763 45.100 -0.221 0.000 0.692 56 G HN 0.351 nan 8.290 nan 0.000 0.492 57 A N -0.112 122.504 122.820 -0.340 0.000 2.440 57 A HA 0.669 4.989 4.320 -0.000 0.000 0.251 57 A C 0.751 178.070 177.584 -0.442 0.000 1.089 57 A CA 0.823 52.649 52.037 -0.352 0.000 0.779 57 A CB 0.173 19.055 19.000 -0.197 0.000 1.022 57 A HN 0.564 nan 8.150 nan 0.000 0.492 58 H N 1.284 120.324 119.070 -0.050 0.000 2.582 58 H HA 0.379 4.935 4.556 -0.000 0.000 0.269 58 H C -0.269 175.006 175.328 -0.089 0.000 0.962 58 H CA 0.540 56.548 56.048 -0.066 0.000 1.230 58 H CB 0.322 30.067 29.762 -0.028 0.000 1.445 58 H HN 0.554 nan 8.280 nan 0.000 0.528 59 I N 1.220 121.803 120.570 0.022 0.000 2.686 59 I HA 0.227 4.397 4.170 -0.000 0.000 0.295 59 I C -1.016 175.066 176.117 -0.058 0.000 1.114 59 I CA -0.895 60.391 61.300 -0.023 0.000 1.038 59 I CB 3.169 41.181 38.000 0.020 0.000 1.238 59 I HN -0.037 nan 8.210 nan 0.000 0.420 60 I N 3.127 123.657 120.570 -0.066 0.000 2.339 60 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 60 I C -0.781 175.308 176.117 -0.048 0.000 0.994 60 I CA -0.186 61.071 61.300 -0.073 0.000 1.191 60 I CB 1.433 39.388 38.000 -0.076 0.000 1.343 60 I HN 0.564 nan 8.210 nan 0.000 0.458 61 D N 7.299 127.664 120.400 -0.059 0.000 2.280 61 D HA 0.524 5.164 4.640 -0.000 0.000 0.236 61 D C -0.702 175.577 176.300 -0.035 0.000 1.082 61 D CA -0.179 53.792 54.000 -0.047 0.000 0.834 61 D CB 0.974 41.739 40.800 -0.058 0.000 1.100 61 D HN 0.317 nan 8.370 nan 0.000 0.486 62 I N 3.237 123.793 120.570 -0.024 0.000 2.389 62 I HA 0.523 4.693 4.170 -0.000 0.000 0.288 62 I C 0.638 176.748 176.117 -0.011 0.000 0.999 62 I CA -0.840 60.452 61.300 -0.013 0.000 1.129 62 I CB 2.115 40.107 38.000 -0.013 0.000 1.288 62 I HN 0.376 nan 8.210 nan 0.000 0.444 63 G N 2.871 111.672 108.800 0.002 0.000 2.448 63 G HA2 0.532 4.492 3.960 -0.000 0.000 0.324 63 G HA3 0.532 4.492 3.960 -0.000 0.000 0.324 63 G C 0.439 175.342 174.900 0.006 0.000 1.203 63 G CA -0.383 44.721 45.100 0.007 0.000 0.954 63 G HN 0.730 nan 8.290 nan 0.000 0.480 64 G N 0.085 108.882 108.800 -0.006 0.000 2.556 64 G HA2 0.323 4.283 3.960 -0.000 0.000 0.209 64 G HA3 0.323 4.283 3.960 -0.000 0.000 0.209 64 G C 0.466 175.370 174.900 0.007 0.000 1.159 64 G CA 0.542 45.636 45.100 -0.010 0.000 0.828 64 G HN 0.770 nan 8.290 nan 0.000 0.553 65 E N -0.435 119.774 120.200 0.015 0.000 2.277 65 E HA 0.712 5.062 4.350 -0.000 0.000 0.266 65 E C -0.825 175.822 176.600 0.077 0.000 0.901 65 E CA -0.808 55.617 56.400 0.041 0.000 0.782 65 E CB 2.101 31.823 29.700 0.037 0.000 1.228 65 E HN -0.022 nan 8.360 nan 0.000 0.424 75 S N 1.465 117.167 115.700 0.004 0.000 2.596 75 S HA 0.361 4.831 4.470 -0.000 0.000 0.260 75 S C 1.231 175.821 174.600 -0.016 0.000 1.336 75 S CA 0.699 58.898 58.200 -0.003 0.000 0.993 75 S CB 1.762 64.959 63.200 -0.004 0.000 0.923 75 S HN 0.841 nan 8.310 nan 0.000 0.567 76 V N 1.645 121.547 119.914 -0.020 0.000 2.244 76 V HA -0.073 4.046 4.120 -0.000 0.000 0.244 76 V C 2.881 178.955 176.094 -0.033 0.000 1.042 76 V CA 2.116 64.395 62.300 -0.035 0.000 1.006 76 V CB -0.983 30.821 31.823 -0.032 0.000 0.641 76 V HN 0.949 nan 8.190 nan 0.000 0.446 77 E N -0.230 119.955 120.200 -0.024 0.000 2.110 77 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 77 E C 2.164 178.751 176.600 -0.021 0.000 0.988 77 E CA 1.453 57.839 56.400 -0.023 0.000 0.804 77 E CB 0.010 29.699 29.700 -0.018 0.000 0.745 77 E HN 0.686 nan 8.360 nan 0.000 0.458 78 E N 0.608 120.797 120.200 -0.018 0.000 2.038 78 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 78 E C 2.032 178.621 176.600 -0.019 0.000 1.000 78 E CA 1.453 57.844 56.400 -0.014 0.000 0.803 78 E CB -0.163 29.532 29.700 -0.009 0.000 0.750 78 E HN 0.269 nan 8.360 nan 0.000 0.448 79 E N 0.322 120.506 120.200 -0.027 0.000 2.114 79 E HA -0.270 4.080 4.350 -0.000 0.000 0.199 79 E C 1.910 178.487 176.600 -0.038 0.000 1.008 79 E CA 1.541 57.919 56.400 -0.037 0.000 0.810 79 E CB -0.117 29.546 29.700 -0.061 0.000 0.739 79 E HN 0.224 nan 8.360 nan 0.000 0.456 80 I N 0.748 121.294 120.570 -0.039 0.000 2.133 80 I HA -0.263 3.907 4.170 -0.000 0.000 0.238 80 I C 2.501 178.601 176.117 -0.028 0.000 1.074 80 I CA 1.252 62.529 61.300 -0.039 0.000 1.342 80 I CB -0.250 37.726 38.000 -0.039 0.000 1.053 80 I HN -0.028 nan 8.210 nan 0.000 0.404 81 K N 0.169 120.556 120.400 -0.022 0.000 2.218 81 K HA -0.205 4.115 4.320 -0.000 0.000 0.205 81 K C 2.310 178.904 176.600 -0.010 0.000 1.046 81 K CA 1.236 57.514 56.287 -0.014 0.000 0.933 81 K CB -0.145 32.348 32.500 -0.011 0.000 0.728 81 K HN 0.288 nan 8.250 nan 0.000 0.454 82 R N 0.217 120.711 120.500 -0.011 0.000 2.052 82 R HA -0.021 4.319 4.340 -0.000 0.000 0.224 82 R C 2.286 178.579 176.300 -0.011 0.000 1.149 82 R CA 0.737 56.833 56.100 -0.007 0.000 0.962 82 R CB -0.344 29.953 30.300 -0.005 0.000 0.856 82 R HN -0.015 nan 8.270 nan 0.000 0.433 83 V N 0.707 120.610 119.914 -0.019 0.000 2.515 83 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 83 V C 2.269 178.347 176.094 -0.026 0.000 1.058 83 V CA 1.294 63.580 62.300 -0.023 0.000 1.064 83 V CB 0.114 31.916 31.823 -0.035 0.000 0.675 83 V HN 0.151 nan 8.190 nan 0.000 0.461 84 V N 0.663 120.559 119.914 -0.029 0.000 2.261 84 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 84 V C 0.103 176.184 176.094 -0.021 0.000 1.047 84 V CA 2.703 64.983 62.300 -0.032 0.000 1.015 84 V CB -1.606 30.196 31.823 -0.035 0.000 0.642 84 V HN 0.520 nan 8.190 nan 0.000 0.446 85 P HA -0.180 nan 4.420 nan 0.000 0.216 85 P C 1.967 179.265 177.300 -0.004 0.000 1.153 85 P CA 1.673 64.771 63.100 -0.003 0.000 0.858 85 P CB -0.180 31.522 31.700 0.003 0.000 0.789 86 M N -1.601 117.995 119.600 -0.007 0.000 2.082 86 M HA -0.160 4.320 4.480 -0.000 0.000 0.258 86 M C 2.218 178.515 176.300 -0.005 0.000 1.069 86 M CA 1.878 57.175 55.300 -0.006 0.000 1.102 86 M CB -1.383 31.214 32.600 -0.006 0.000 1.336 86 M HN -0.027 nan 8.290 nan 0.000 0.404 87 I N 0.497 121.059 120.570 -0.013 0.000 2.163 87 I HA -0.321 3.849 4.170 -0.000 0.000 0.240 87 I C 2.689 178.803 176.117 -0.006 0.000 1.081 87 I CA 1.333 62.624 61.300 -0.015 0.000 1.353 87 I CB -0.572 37.405 38.000 -0.039 0.000 1.054 87 I HN 0.381 nan 8.210 nan 0.000 0.407 88 Q N 1.021 120.815 119.800 -0.010 0.000 2.152 88 Q HA -0.250 4.090 4.340 -0.000 0.000 0.206 88 Q C 2.362 178.371 176.000 0.015 0.000 0.985 88 Q CA 1.896 57.699 55.803 0.000 0.000 0.863 88 Q CB -0.541 28.197 28.738 -0.001 0.000 0.904 88 Q HN 0.619 nan 8.270 nan 0.000 0.422 89 A N 0.801 123.629 122.820 0.014 0.000 1.874 89 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 89 A C 2.419 180.017 177.584 0.023 0.000 1.189 89 A CA 1.031 53.080 52.037 0.020 0.000 0.615 89 A CB -0.623 18.386 19.000 0.014 0.000 0.830 89 A HN 0.184 nan 8.150 nan 0.000 0.443 90 V N 1.055 120.980 119.914 0.019 0.000 2.295 90 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 90 V C 3.065 179.186 176.094 0.045 0.000 1.049 90 V CA 2.461 64.773 62.300 0.021 0.000 1.024 90 V CB -0.907 30.921 31.823 0.010 0.000 0.648 90 V HN 0.814 nan 8.190 nan 0.000 0.447 91 S N -0.307 115.431 115.700 0.063 0.000 2.382 91 S HA -0.256 4.214 4.470 -0.000 0.000 0.228 91 S C 2.080 176.744 174.600 0.107 0.000 1.027 91 S CA 1.504 59.774 58.200 0.117 0.000 0.991 91 S CB -0.401 62.868 63.200 0.115 0.000 0.823 91 S HN 0.443 nan 8.310 nan 0.000 0.469 92 K N 1.086 121.527 120.400 0.068 0.000 2.211 92 K HA 0.056 4.376 4.320 -0.000 0.000 0.203 92 K C 1.608 178.243 176.600 0.058 0.000 1.050 92 K CA 1.429 57.751 56.287 0.059 0.000 0.945 92 K CB -0.161 32.364 32.500 0.042 0.000 0.732 92 K HN 0.663 nan 8.250 nan 0.000 0.451 93 E N -0.673 119.558 120.200 0.051 0.000 2.465 93 E HA 0.081 4.431 4.350 -0.000 0.000 0.209 93 E C -0.601 176.020 176.600 0.034 0.000 0.951 93 E CA -0.090 56.334 56.400 0.041 0.000 0.997 93 E CB 1.259 30.978 29.700 0.032 0.000 1.025 93 E HN -0.125 nan 8.360 nan 0.000 0.500 94 V N 3.003 122.937 119.914 0.034 0.000 2.378 94 V HA 0.186 4.306 4.120 -0.000 0.000 0.288 94 V C -0.235 175.871 176.094 0.021 0.000 1.016 94 V CA -0.895 61.410 62.300 0.009 0.000 0.840 94 V CB 1.539 33.349 31.823 -0.020 0.000 0.994 94 V HN 0.034 nan 8.190 nan 0.000 0.431 95 K N 6.499 126.905 120.400 0.010 0.000 2.278 95 K HA 0.496 4.816 4.320 -0.000 0.000 0.237 95 K C -0.903 175.489 176.600 -0.346 0.000 1.229 95 K CA 0.077 56.376 56.287 0.020 0.000 1.155 95 K CB 0.247 32.822 32.500 0.126 0.000 1.590 95 K HN 0.497 nan 8.250 nan 0.000 0.290 96 L N 2.068 122.997 121.223 -0.490 0.000 2.393 96 L HA 0.421 4.761 4.340 -0.000 0.000 0.260 96 L C -2.450 173.994 176.870 -0.710 0.000 1.002 96 L CA -2.574 51.844 54.840 -0.704 0.000 0.818 96 L CB 2.712 44.582 42.059 -0.315 0.000 1.369 96 L HN 0.158 nan 8.230 nan 0.000 0.412 97 P HA 0.155 nan 4.420 nan 0.000 0.268 97 P C -0.909 176.392 177.300 0.003 0.000 1.204 97 P CA 0.115 63.010 63.100 -0.341 0.000 0.768 97 P CB 0.843 32.423 31.700 -0.199 0.000 0.842 98 I N 2.358 123.142 120.570 0.357 0.000 2.412 98 I HA 0.203 4.373 4.170 -0.000 0.000 0.296 98 I C 0.843 177.045 176.117 0.142 0.000 0.987 98 I CA -0.049 61.362 61.300 0.186 0.000 1.180 98 I CB 1.504 39.599 38.000 0.158 0.000 1.340 98 I HN 0.325 nan 8.210 nan 0.000 0.455 99 S N 6.300 122.024 115.700 0.039 0.000 2.549 99 S HA 0.700 5.170 4.470 -0.000 0.000 0.297 99 S C -0.611 173.977 174.600 -0.021 0.000 1.115 99 S CA -0.717 57.483 58.200 0.000 0.000 1.059 99 S CB 1.662 64.837 63.200 -0.042 0.000 1.046 99 S HN 0.458 nan 8.310 nan 0.000 0.506 100 I N 2.150 122.699 120.570 -0.035 0.000 2.330 100 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 100 I C -0.725 175.367 176.117 -0.043 0.000 1.001 100 I CA -0.693 60.581 61.300 -0.044 0.000 1.193 100 I CB 1.047 39.011 38.000 -0.061 0.000 1.345 100 I HN 0.777 nan 8.210 nan 0.000 0.461 101 D N 5.989 126.368 120.400 -0.035 0.000 2.483 101 D HA 0.255 4.895 4.640 -0.000 0.000 0.220 101 D C -0.606 175.679 176.300 -0.026 0.000 1.173 101 D CA 0.312 54.298 54.000 -0.023 0.000 0.964 101 D CB 0.128 40.922 40.800 -0.010 0.000 1.046 101 D HN 0.630 nan 8.370 nan 0.000 0.517 102 T N 1.830 116.362 114.554 -0.038 0.000 2.864 102 T HA 0.351 4.701 4.350 -0.000 0.000 0.299 102 T C -0.080 174.604 174.700 -0.028 0.000 1.166 102 T CA -0.632 61.402 62.100 -0.110 0.000 1.007 102 T CB 0.714 69.498 68.868 -0.141 0.000 1.219 102 T HN 0.233 nan 8.240 nan 0.000 0.506 103 Y N 0.187 120.525 120.300 0.063 0.000 2.500 103 Y HA 0.587 5.137 4.550 -0.000 0.000 0.246 103 Y C 0.410 176.333 175.900 0.038 0.000 1.146 103 Y CA -0.800 57.348 58.100 0.080 0.000 1.230 103 Y CB -0.152 38.428 38.460 0.201 0.000 1.214 103 Y HN 0.261 nan 8.280 nan 0.000 0.526 104 K N 1.121 121.407 120.400 -0.189 0.000 2.205 104 K HA 0.564 4.884 4.320 -0.000 0.000 0.279 104 K C 0.872 177.449 176.600 -0.037 0.000 1.027 104 K CA 0.234 56.464 56.287 -0.095 0.000 0.932 104 K CB 1.691 34.065 32.500 -0.210 0.000 1.032 104 K HN 0.252 nan 8.250 nan 0.000 0.466 105 A N 2.496 125.316 122.820 0.001 0.000 1.855 105 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 105 A C 2.061 179.637 177.584 -0.013 0.000 1.191 105 A CA 1.470 53.510 52.037 0.006 0.000 0.613 105 A CB -0.403 18.607 19.000 0.016 0.000 0.829 105 A HN 0.848 nan 8.150 nan 0.000 0.442 106 E N -0.072 120.115 120.200 -0.022 0.000 2.097 106 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 106 E C 1.887 178.459 176.600 -0.048 0.000 1.000 106 E CA 1.506 57.888 56.400 -0.029 0.000 0.804 106 E CB -0.437 29.246 29.700 -0.029 0.000 0.740 106 E HN 0.270 nan 8.360 nan 0.000 0.454 107 V N 0.606 120.480 119.914 -0.066 0.000 2.261 107 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 107 V C 2.355 178.399 176.094 -0.084 0.000 1.047 107 V CA 1.915 64.165 62.300 -0.082 0.000 1.015 107 V CB -1.123 30.633 31.823 -0.113 0.000 0.642 107 V HN 0.443 nan 8.190 nan 0.000 0.446 108 A N 0.532 123.307 122.820 -0.075 0.000 1.892 108 A HA -0.354 3.966 4.320 -0.000 0.000 0.218 108 A C 2.325 179.838 177.584 -0.118 0.000 1.188 108 A CA 2.735 54.725 52.037 -0.079 0.000 0.631 108 A CB -0.655 18.320 19.000 -0.043 0.000 0.822 108 A HN 0.650 nan 8.150 nan 0.000 0.447 109 K N -0.735 119.610 120.400 -0.091 0.000 2.032 109 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 109 K C 2.110 178.603 176.600 -0.179 0.000 1.048 109 K CA 1.810 58.021 56.287 -0.127 0.000 0.927 109 K CB -0.321 32.177 32.500 -0.003 0.000 0.712 109 K HN 0.531 nan 8.250 nan 0.000 0.441 110 Q N 0.393 120.125 119.800 -0.112 0.000 2.061 110 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 110 Q C 2.370 178.291 176.000 -0.131 0.000 0.984 110 Q CA 1.726 57.467 55.803 -0.102 0.000 0.846 110 Q CB -0.539 28.156 28.738 -0.071 0.000 0.902 110 Q HN 0.526 nan 8.270 nan 0.000 0.421 111 A N 1.051 123.792 122.820 -0.132 0.000 1.892 111 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 111 A C 2.225 179.699 177.584 -0.183 0.000 1.188 111 A CA 1.513 53.471 52.037 -0.132 0.000 0.631 111 A CB -0.777 18.156 19.000 -0.112 0.000 0.822 111 A HN 0.289 nan 8.150 nan 0.000 0.447 112 I N -0.433 119.980 120.570 -0.262 0.000 2.142 112 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 112 I C 2.539 178.456 176.117 -0.334 0.000 1.078 112 I CA 1.441 62.525 61.300 -0.359 0.000 1.343 112 I CB -0.317 37.327 38.000 -0.594 0.000 1.046 112 I HN 0.291 nan 8.210 nan 0.000 0.405 113 E N 0.709 120.711 120.200 -0.329 0.000 2.086 113 E HA -0.292 4.058 4.350 -0.000 0.000 0.200 113 E C 2.280 178.805 176.600 -0.125 0.000 1.012 113 E CA 1.756 58.045 56.400 -0.185 0.000 0.812 113 E CB -0.424 29.201 29.700 -0.124 0.000 0.743 113 E HN 0.553 nan 8.360 nan 0.000 0.453 114 A N -0.458 122.288 122.820 -0.124 0.000 2.121 114 A HA 0.084 4.404 4.320 -0.000 0.000 0.218 114 A C 1.804 179.325 177.584 -0.105 0.000 1.154 114 A CA 1.774 53.756 52.037 -0.092 0.000 0.679 114 A CB -0.037 18.917 19.000 -0.077 0.000 0.795 114 A HN 0.378 nan 8.150 nan 0.000 0.458 115 G N -3.036 105.665 108.800 -0.166 0.000 2.273 115 G HA2 0.276 4.236 3.960 -0.000 0.000 0.162 115 G HA3 0.276 4.236 3.960 -0.000 0.000 0.162 115 G C 0.313 174.985 174.900 -0.380 0.000 1.006 115 G CA 0.027 44.991 45.100 -0.228 0.000 0.704 115 G HN 1.333 nan 8.290 nan 0.000 0.487 116 A N -0.191 122.465 122.820 -0.275 0.000 2.483 116 A HA 0.618 4.938 4.320 -0.000 0.000 0.238 116 A C 0.792 178.174 177.584 -0.337 0.000 1.070 116 A CA 1.168 53.063 52.037 -0.237 0.000 0.770 116 A CB 0.193 19.116 19.000 -0.128 0.000 1.008 116 A HN 0.559 nan 8.150 nan 0.000 0.497 117 H N 0.663 119.734 119.070 0.001 0.000 2.681 117 H HA 0.399 4.955 4.556 -0.000 0.000 0.268 117 H C -0.351 174.980 175.328 0.005 0.000 0.967 117 H CA 0.433 56.496 56.048 0.024 0.000 1.233 117 H CB 0.378 30.193 29.762 0.087 0.000 1.445 117 H HN 0.519 nan 8.280 nan 0.000 0.494 118 I N 0.856 121.481 120.570 0.092 0.000 2.647 118 I HA 0.253 4.423 4.170 -0.000 0.000 0.295 118 I C -0.869 175.236 176.117 -0.019 0.000 1.078 118 I CA -0.808 60.507 61.300 0.025 0.000 1.048 118 I CB 2.937 40.931 38.000 -0.010 0.000 1.239 118 I HN -0.056 nan 8.210 nan 0.000 0.421 119 I N 4.624 125.176 120.570 -0.029 0.000 2.472 119 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 119 I C -0.071 176.012 176.117 -0.055 0.000 1.016 119 I CA -0.072 61.205 61.300 -0.038 0.000 1.348 119 I CB 0.844 38.831 38.000 -0.022 0.000 1.417 119 I HN 0.485 nan 8.210 nan 0.000 0.521 120 N N 4.188 122.857 118.700 -0.051 0.000 2.576 120 N HA 0.196 4.936 4.740 -0.000 0.000 0.269 120 N C -1.680 173.808 175.510 -0.037 0.000 1.058 120 N CA -0.510 52.501 53.050 -0.065 0.000 0.860 120 N CB 0.811 39.252 38.487 -0.076 0.000 1.249 120 N HN 0.403 nan 8.380 nan 0.000 0.525 121 D N 3.300 123.679 120.400 -0.035 0.000 2.441 121 D HA 0.197 4.837 4.640 -0.000 0.000 0.231 121 D C 1.225 177.497 176.300 -0.047 0.000 1.073 121 D CA -0.614 53.402 54.000 0.026 0.000 0.850 121 D CB 0.657 41.490 40.800 0.055 0.000 1.062 121 D HN 0.607 nan 8.370 nan 0.000 0.524 122 I N -0.190 120.332 120.570 -0.080 0.000 3.456 122 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 122 I C 0.365 176.118 176.117 -0.606 0.000 1.307 122 I CA 0.161 61.209 61.300 -0.420 0.000 1.333 122 I CB -0.280 37.401 38.000 -0.533 0.000 1.032 122 I HN 0.228 nan 8.210 nan 0.000 0.506 123 W N 1.453 122.656 121.300 -0.162 0.000 2.407 123 W HA 0.498 5.158 4.660 -0.000 0.000 0.370 123 W C 1.493 177.933 176.519 -0.132 0.000 0.928 123 W CA -0.493 56.739 57.345 -0.188 0.000 2.005 123 W CB 0.634 29.946 29.460 -0.246 0.000 1.171 123 W HN 0.149 nan 8.180 nan 0.000 0.572 124 G N 1.855 110.668 108.800 0.022 0.000 2.318 124 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.272 124 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.272 124 G C 1.132 176.051 174.900 0.032 0.000 0.845 124 G CA 0.774 45.873 45.100 -0.002 0.000 1.153 124 G HN 1.264 nan 8.290 nan 0.000 0.460 125 A N -1.644 121.216 122.820 0.066 0.000 3.383 125 A HA -0.249 4.071 4.320 -0.000 0.000 0.264 125 A C 1.843 179.452 177.584 0.041 0.000 1.154 125 A CA 2.347 54.412 52.037 0.047 0.000 1.179 125 A CB -1.678 17.327 19.000 0.008 0.000 1.133 125 A HN 0.845 nan 8.150 nan 0.000 0.933 126 K N -0.604 119.835 120.400 0.066 0.000 2.211 126 K HA 0.376 4.696 4.320 -0.000 0.000 0.201 126 K C 2.295 178.844 176.600 -0.086 0.000 1.052 126 K CA 0.925 57.224 56.287 0.019 0.000 0.973 126 K CB -0.126 32.415 32.500 0.068 0.000 0.766 126 K HN 0.763 nan 8.250 nan 0.000 0.466 127 A N 1.407 124.142 122.820 -0.141 0.000 1.968 127 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 127 A C 0.638 178.139 177.584 -0.139 0.000 1.169 127 A CA 1.019 52.834 52.037 -0.370 0.000 0.638 127 A CB 0.146 18.690 19.000 -0.760 0.000 0.812 127 A HN 0.196 nan 8.150 nan 0.000 0.446 128 E N -1.397 118.798 120.200 -0.009 0.000 2.874 128 E HA 0.170 4.520 4.350 -0.000 0.000 0.320 128 E C -2.355 174.264 176.600 0.032 0.000 1.141 128 E CA -1.463 54.955 56.400 0.030 0.000 0.774 128 E CB 1.453 31.210 29.700 0.096 0.000 1.542 128 E HN 0.110 nan 8.360 nan 0.000 0.380 129 P HA -0.227 nan 4.420 nan 0.000 0.217 129 P C 1.107 178.416 177.300 0.014 0.000 1.148 129 P CA 1.062 64.167 63.100 0.009 0.000 0.828 129 P CB 0.263 31.962 31.700 -0.002 0.000 0.783 130 K N -0.795 119.613 120.400 0.014 0.000 2.286 130 K HA -0.157 4.163 4.320 -0.000 0.000 0.203 130 K C 1.980 178.598 176.600 0.029 0.000 1.045 130 K CA 0.880 57.177 56.287 0.017 0.000 0.935 130 K CB -0.710 31.797 32.500 0.012 0.000 0.737 130 K HN 0.280 nan 8.250 nan 0.000 0.460 131 I N 0.661 121.251 120.570 0.035 0.000 2.315 131 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 131 I C 2.183 178.325 176.117 0.041 0.000 1.117 131 I CA 0.797 62.122 61.300 0.042 0.000 1.404 131 I CB -0.168 37.864 38.000 0.053 0.000 1.071 131 I HN 0.096 nan 8.210 nan 0.000 0.419 132 A N 0.350 123.187 122.820 0.029 0.000 1.883 132 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 132 A C 2.121 179.726 177.584 0.035 0.000 1.186 132 A CA 1.933 53.982 52.037 0.020 0.000 0.624 132 A CB -0.703 18.299 19.000 0.004 0.000 0.822 132 A HN 0.506 nan 8.150 nan 0.000 0.444 133 E N -0.558 119.664 120.200 0.037 0.000 2.070 133 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 133 E C 2.033 178.683 176.600 0.084 0.000 1.004 133 E CA 1.525 57.952 56.400 0.046 0.000 0.805 133 E CB -0.303 29.416 29.700 0.031 0.000 0.744 133 E HN 0.399 nan 8.360 nan 0.000 0.451 134 V N 1.224 121.200 119.914 0.103 0.000 2.255 134 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 134 V C 2.341 178.595 176.094 0.266 0.000 1.051 134 V CA 1.965 64.385 62.300 0.199 0.000 1.018 134 V CB -0.906 31.021 31.823 0.174 0.000 0.641 134 V HN 0.382 nan 8.190 nan 0.000 0.445 135 A N 0.081 122.996 122.820 0.158 0.000 1.884 135 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 135 A C 2.460 180.116 177.584 0.120 0.000 1.197 135 A CA 2.896 55.009 52.037 0.128 0.000 0.637 135 A CB -1.126 17.908 19.000 0.057 0.000 0.827 135 A HN 0.659 nan 8.150 nan 0.000 0.450 136 A N -1.336 121.531 122.820 0.078 0.000 1.873 136 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 136 A C 2.192 179.787 177.584 0.019 0.000 1.193 136 A CA 2.090 54.150 52.037 0.038 0.000 0.629 136 A CB -1.126 17.888 19.000 0.024 0.000 0.826 136 A HN 0.780 nan 8.150 nan 0.000 0.447 137 H N -1.422 117.612 119.070 -0.060 0.000 2.290 137 H HA -0.190 4.366 4.556 -0.000 0.000 0.298 137 H C 1.573 176.748 175.328 -0.254 0.000 1.087 137 H CA 2.350 58.272 56.048 -0.209 0.000 1.291 137 H CB -0.302 29.242 29.762 -0.363 0.000 1.369 137 H HN 0.601 nan 8.280 nan 0.000 0.492 138 Y N 0.735 121.122 120.300 0.144 0.000 2.529 138 Y HA 0.046 4.596 4.550 0.000 0.000 0.290 138 Y C 0.946 176.854 175.900 0.013 0.000 1.177 138 Y CA 0.605 58.754 58.100 0.082 0.000 1.305 138 Y CB 0.094 38.611 38.460 0.095 0.000 1.047 138 Y HN 0.253 nan 8.280 nan 0.000 0.522 139 D N 1.035 121.492 120.400 0.095 0.000 2.723 139 D HA -0.150 4.490 4.640 -0.000 0.000 0.236 139 D C -0.763 175.581 176.300 0.075 0.000 1.138 139 D CA 0.699 54.728 54.000 0.050 0.000 0.676 139 D CB -0.864 39.943 40.800 0.011 0.000 1.069 139 D HN 0.224 nan 8.370 nan 0.000 0.430 140 V N -3.008 116.961 119.914 0.092 0.000 2.769 140 V HA 0.787 4.907 4.120 -0.000 0.000 0.312 140 V C -2.405 173.718 176.094 0.047 0.000 1.058 140 V CA -1.904 60.443 62.300 0.078 0.000 0.952 140 V CB 1.607 33.478 31.823 0.081 0.000 1.019 140 V HN -0.148 nan 8.190 nan 0.000 0.445 141 P HA 0.382 nan 4.420 nan 0.000 0.268 141 P C -0.645 176.643 177.300 -0.019 0.000 1.205 141 P CA 0.238 63.343 63.100 0.009 0.000 0.771 141 P CB 0.539 32.244 31.700 0.009 0.000 0.858 142 I N 2.976 123.520 120.570 -0.043 0.000 2.545 142 I HA 0.433 4.603 4.170 -0.000 0.000 0.292 142 I C -0.984 175.076 176.117 -0.095 0.000 1.040 142 I CA -1.226 60.039 61.300 -0.058 0.000 1.068 142 I CB 1.202 39.178 38.000 -0.041 0.000 1.251 142 I HN 0.144 nan 8.210 nan 0.000 0.424 143 I N 7.673 128.177 120.570 -0.109 0.000 2.331 143 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 143 I C -0.648 175.403 176.117 -0.110 0.000 0.998 143 I CA -0.457 60.763 61.300 -0.133 0.000 1.267 143 I CB 1.231 39.131 38.000 -0.168 0.000 1.386 143 I HN 0.389 nan 8.210 nan 0.000 0.476 144 L N 7.199 128.353 121.223 -0.115 0.000 2.277 144 L HA 0.485 4.825 4.340 -0.000 0.000 0.284 144 L C -0.129 176.680 176.870 -0.102 0.000 1.028 144 L CA -0.206 54.572 54.840 -0.103 0.000 0.835 144 L CB 1.134 43.121 42.059 -0.119 0.000 1.215 144 L HN 0.623 nan 8.230 nan 0.000 0.425 145 M N 3.132 122.648 119.600 -0.140 0.000 2.274 145 M HA 0.243 4.723 4.480 -0.000 0.000 0.344 145 M C 0.080 176.285 176.300 -0.158 0.000 1.161 145 M CA -0.497 54.695 55.300 -0.181 0.000 1.126 145 M CB 1.182 33.579 32.600 -0.339 0.000 1.522 145 M HN 0.541 nan 8.290 nan 0.000 0.461 146 H N 4.077 123.044 119.070 -0.171 0.000 2.803 146 H HA 0.233 4.789 4.556 -0.000 0.000 0.330 146 H C -1.412 173.784 175.328 -0.219 0.000 1.057 146 H CA 0.453 56.426 56.048 -0.124 0.000 1.458 146 H CB 0.669 30.401 29.762 -0.051 0.000 1.470 146 H HN 0.656 nan 8.280 nan 0.000 0.560 147 N N 2.566 120.722 118.700 -0.907 0.000 3.046 147 N HA 0.336 5.076 4.740 -0.000 0.000 0.243 147 N C -1.593 173.597 175.510 -0.534 0.000 1.452 147 N CA -0.584 51.983 53.050 -0.805 0.000 0.882 147 N CB 1.944 39.748 38.487 -1.139 0.000 1.425 147 N HN 0.896 nan 8.380 nan 0.000 0.517 148 R N -1.196 119.154 120.500 -0.252 0.000 2.829 148 R HA 0.305 4.645 4.340 -0.000 0.000 0.283 148 R C -1.538 174.894 176.300 0.220 0.000 1.013 148 R CA -0.780 55.389 56.100 0.116 0.000 0.848 148 R CB -0.058 30.242 30.300 -0.000 0.000 1.291 148 R HN 0.351 nan 8.270 nan 0.000 0.496 149 D N 0.775 121.308 120.400 0.221 0.000 3.060 149 D HA 0.165 4.805 4.640 -0.000 0.000 0.245 149 D C -0.867 175.468 176.300 0.058 0.000 1.274 149 D CA -0.181 53.917 54.000 0.164 0.000 0.864 149 D CB -0.858 39.997 40.800 0.091 0.000 1.073 149 D HN 0.639 nan 8.370 nan 0.000 0.473 150 N N -2.204 116.510 118.700 0.022 0.000 3.545 150 N HA 0.200 4.940 4.740 -0.000 0.000 0.227 150 N C -1.085 174.370 175.510 -0.091 0.000 1.380 150 N CA -0.750 52.279 53.050 -0.036 0.000 0.892 150 N CB 0.457 38.900 38.487 -0.073 0.000 1.441 150 N HN -0.116 nan 8.380 nan 0.000 0.497 151 M N 0.198 119.751 119.600 -0.079 0.000 2.778 151 M HA 0.336 4.816 4.480 -0.000 0.000 0.359 151 M C -0.693 175.529 176.300 -0.129 0.000 1.216 151 M CA -0.196 55.090 55.300 -0.024 0.000 0.935 151 M CB 0.116 32.789 32.600 0.120 0.000 1.330 151 M HN 0.418 nan 8.290 nan 0.000 0.516 152 N N 0.873 119.371 118.700 -0.337 0.000 2.678 152 N HA 0.257 4.997 4.740 -0.000 0.000 0.231 152 N C -1.532 173.796 175.510 -0.302 0.000 1.038 152 N CA -0.178 52.750 53.050 -0.203 0.000 0.932 152 N CB 0.704 39.123 38.487 -0.114 0.000 1.176 152 N HN 0.203 nan 8.380 nan 0.000 0.511 153 Y N 0.574 120.892 120.300 0.029 0.000 2.387 153 Y HA 0.229 4.779 4.550 -0.000 0.000 0.336 153 Y C 1.660 177.571 175.900 0.018 0.000 1.067 153 Y CA -1.010 57.106 58.100 0.027 0.000 1.114 153 Y CB 1.378 39.851 38.460 0.021 0.000 1.208 153 Y HN 0.409 nan 8.280 nan 0.000 0.458 154 R N 0.887 121.481 120.500 0.158 0.000 2.127 154 R HA 0.042 4.382 4.340 -0.000 0.000 0.217 154 R C -0.272 176.086 176.300 0.097 0.000 1.074 154 R CA 1.099 57.259 56.100 0.100 0.000 0.991 154 R CB 0.123 30.460 30.300 0.062 0.000 0.895 154 R HN 0.693 nan 8.270 nan 0.000 0.450 155 N N -0.198 118.571 118.700 0.116 0.000 2.664 155 N HA 0.056 4.796 4.740 -0.000 0.000 0.268 155 N C -0.033 175.500 175.510 0.038 0.000 1.222 155 N CA -0.357 52.727 53.050 0.058 0.000 0.805 155 N CB 1.156 39.664 38.487 0.035 0.000 1.399 155 N HN 0.066 nan 8.380 nan 0.000 0.547 156 L N 3.742 124.929 121.223 -0.059 0.000 1.997 156 L HA -0.282 4.058 4.340 -0.000 0.000 0.227 156 L C 1.795 178.533 176.870 -0.220 0.000 1.087 156 L CA 2.128 56.777 54.840 -0.318 0.000 0.797 156 L CB -0.305 41.505 42.059 -0.415 0.000 0.902 156 L HN 0.722 nan 8.230 nan 0.000 0.441 157 M N -1.099 118.413 119.600 -0.147 0.000 2.117 157 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 157 M C 2.423 178.689 176.300 -0.056 0.000 1.065 157 M CA 1.917 57.150 55.300 -0.112 0.000 1.114 157 M CB -1.835 30.719 32.600 -0.077 0.000 1.361 157 M HN 0.515 nan 8.290 nan 0.000 0.408 158 A N 0.449 123.259 122.820 -0.018 0.000 1.902 158 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 158 A C 1.875 179.485 177.584 0.043 0.000 1.181 158 A CA 1.883 53.928 52.037 0.013 0.000 0.623 158 A CB -0.702 18.310 19.000 0.020 0.000 0.818 158 A HN 0.409 nan 8.150 nan 0.000 0.443 159 D N -0.657 119.790 120.400 0.078 0.000 2.097 159 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 159 D C 1.906 178.282 176.300 0.127 0.000 0.989 159 D CA 1.523 55.615 54.000 0.153 0.000 0.827 159 D CB -0.430 40.558 40.800 0.313 0.000 0.966 159 D HN 0.478 nan 8.370 nan 0.000 0.456 160 M N 0.079 119.659 119.600 -0.033 0.000 2.082 160 M HA -0.192 4.288 4.480 -0.000 0.000 0.258 160 M C 2.093 178.361 176.300 -0.053 0.000 1.069 160 M CA 1.398 56.517 55.300 -0.301 0.000 1.102 160 M CB -0.060 32.286 32.600 -0.423 0.000 1.336 160 M HN -0.042 nan 8.290 nan 0.000 0.404 161 I N -0.396 120.178 120.570 0.006 0.000 2.179 161 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 161 I C 2.531 178.743 176.117 0.158 0.000 1.088 161 I CA 1.239 62.590 61.300 0.085 0.000 1.357 161 I CB -0.576 37.464 38.000 0.066 0.000 1.051 161 I HN 0.356 nan 8.210 nan 0.000 0.409 162 A N 0.596 123.494 122.820 0.130 0.000 1.869 162 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 162 A C 2.026 179.738 177.584 0.213 0.000 1.203 162 A CA 2.474 54.606 52.037 0.157 0.000 0.638 162 A CB -0.863 18.206 19.000 0.115 0.000 0.831 162 A HN 0.379 nan 8.150 nan 0.000 0.450 163 D N -0.278 120.256 120.400 0.224 0.000 2.117 163 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 163 D C 1.975 178.404 176.300 0.216 0.000 0.987 163 D CA 1.049 55.198 54.000 0.247 0.000 0.829 163 D CB -0.338 40.697 40.800 0.391 0.000 0.961 163 D HN 0.461 nan 8.370 nan 0.000 0.460 164 L N -0.432 120.929 121.223 0.230 0.000 2.046 164 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 164 L C 2.419 179.335 176.870 0.077 0.000 1.077 164 L CA 0.912 55.836 54.840 0.140 0.000 0.747 164 L CB -0.407 41.731 42.059 0.132 0.000 0.896 164 L HN 0.051 nan 8.230 nan 0.000 0.432 165 Y N 1.129 121.476 120.300 0.078 0.000 2.207 165 Y HA -0.337 4.213 4.550 -0.000 0.000 0.287 165 Y C 2.299 178.230 175.900 0.052 0.000 1.156 165 Y CA 1.844 59.986 58.100 0.070 0.000 1.182 165 Y CB -0.157 38.349 38.460 0.077 0.000 0.979 165 Y HN 0.269 nan 8.280 nan 0.000 0.521 166 D N -1.075 119.421 120.400 0.161 0.000 2.182 166 D HA -0.171 4.469 4.640 -0.000 0.000 0.201 166 D C 2.296 178.591 176.300 -0.008 0.000 0.986 166 D CA 1.645 55.699 54.000 0.090 0.000 0.847 166 D CB -0.267 40.594 40.800 0.102 0.000 0.942 166 D HN 0.284 nan 8.370 nan 0.000 0.467 167 S N -0.029 115.647 115.700 -0.040 0.000 2.371 167 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 167 S C 2.171 176.682 174.600 -0.148 0.000 1.029 167 S CA 0.324 58.481 58.200 -0.072 0.000 0.978 167 S CB -0.036 63.127 63.200 -0.062 0.000 0.833 167 S HN 0.259 nan 8.310 nan 0.000 0.466 168 I N 1.539 121.950 120.570 -0.266 0.000 2.163 168 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 168 I C 2.430 178.404 176.117 -0.238 0.000 1.085 168 I CA 1.213 62.302 61.300 -0.353 0.000 1.347 168 I CB -0.267 37.381 38.000 -0.586 0.000 1.044 168 I HN 0.145 nan 8.210 nan 0.000 0.408 169 K N 1.223 121.494 120.400 -0.216 0.000 2.281 169 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 169 K C 1.718 178.296 176.600 -0.037 0.000 1.046 169 K CA 1.392 57.638 56.287 -0.068 0.000 0.938 169 K CB -0.211 32.305 32.500 0.027 0.000 0.737 169 K HN 0.321 nan 8.250 nan 0.000 0.458 170 I N -0.567 119.973 120.570 -0.050 0.000 2.339 170 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 170 I C 2.154 178.250 176.117 -0.035 0.000 1.096 170 I CA 0.813 62.096 61.300 -0.028 0.000 1.408 170 I CB -0.268 37.721 38.000 -0.019 0.000 1.092 170 I HN 0.178 nan 8.210 nan 0.000 0.423 171 A N 1.007 123.789 122.820 -0.063 0.000 1.883 171 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 171 A C 2.300 179.856 177.584 -0.047 0.000 1.186 171 A CA 1.794 53.793 52.037 -0.062 0.000 0.624 171 A CB -0.518 18.419 19.000 -0.104 0.000 0.822 171 A HN 0.289 nan 8.150 nan 0.000 0.444 172 K N -0.551 119.817 120.400 -0.053 0.000 2.026 172 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 172 K C 1.324 177.919 176.600 -0.008 0.000 1.048 172 K CA 1.474 57.747 56.287 -0.023 0.000 0.929 172 K CB -0.356 32.136 32.500 -0.012 0.000 0.713 172 K HN 0.348 nan 8.250 nan 0.000 0.439 173 D N 0.257 120.653 120.400 -0.006 0.000 2.384 173 D HA -0.093 4.547 4.640 -0.000 0.000 0.222 173 D C 1.189 177.489 176.300 0.001 0.000 0.976 173 D CA 0.669 54.670 54.000 0.003 0.000 0.915 173 D CB 0.097 40.901 40.800 0.005 0.000 0.896 173 D HN 0.253 nan 8.370 nan 0.000 0.523 174 A N -1.063 121.755 122.820 -0.003 0.000 2.303 174 A HA 0.535 4.855 4.320 -0.000 0.000 0.217 174 A C 1.753 179.337 177.584 0.001 0.000 1.205 174 A CA 0.782 52.820 52.037 0.001 0.000 0.875 174 A CB 0.453 19.454 19.000 0.003 0.000 0.910 174 A HN 0.200 nan 8.150 nan 0.000 0.501 175 G N -1.488 107.310 108.800 -0.004 0.000 2.211 175 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.201 175 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.201 175 G C 0.150 175.044 174.900 -0.011 0.000 0.997 175 G CA -0.093 45.002 45.100 -0.008 0.000 0.652 175 G HN 0.697 nan 8.290 nan 0.000 0.500 176 V N 2.643 122.549 119.914 -0.012 0.000 2.493 176 V HA 0.246 4.366 4.120 -0.000 0.000 0.292 176 V C 1.334 177.418 176.094 -0.016 0.000 1.016 176 V CA 0.189 62.479 62.300 -0.017 0.000 1.097 176 V CB 0.582 32.387 31.823 -0.030 0.000 0.947 176 V HN 0.399 nan 8.190 nan 0.000 0.479 177 R N 3.280 123.769 120.500 -0.017 0.000 2.539 177 R HA 0.131 4.471 4.340 -0.000 0.000 0.275 177 R C 0.807 177.105 176.300 -0.003 0.000 1.077 177 R CA -0.695 55.395 56.100 -0.018 0.000 1.097 177 R CB 0.527 30.802 30.300 -0.041 0.000 1.018 177 R HN 0.659 nan 8.270 nan 0.000 0.483 178 D N 1.951 122.372 120.400 0.035 0.000 2.158 178 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 178 D C 1.027 177.383 176.300 0.092 0.000 0.995 178 D CA 1.676 55.780 54.000 0.173 0.000 0.846 178 D CB 0.189 41.084 40.800 0.158 0.000 0.941 178 D HN 0.593 nan 8.370 nan 0.000 0.456 179 E N -0.211 119.887 120.200 -0.171 0.000 2.418 179 E HA -0.026 4.324 4.350 -0.000 0.000 0.197 179 E C 0.870 177.403 176.600 -0.110 0.000 1.026 179 E CA 0.193 56.312 56.400 -0.468 0.000 0.862 179 E CB -0.049 29.204 29.700 -0.745 0.000 0.799 179 E HN 0.302 nan 8.360 nan 0.000 0.518 180 N N -0.243 118.437 118.700 -0.034 0.000 2.235 180 N HA 0.170 4.910 4.740 -0.000 0.000 0.209 180 N C -0.577 174.929 175.510 -0.006 0.000 1.122 180 N CA -0.200 52.852 53.050 0.004 0.000 0.845 180 N CB 0.691 39.176 38.487 -0.004 0.000 1.004 180 N HN -0.016 nan 8.380 nan 0.000 0.499 181 I N 1.693 122.265 120.570 0.003 0.000 2.354 181 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 181 I C -0.575 175.512 176.117 -0.049 0.000 0.989 181 I CA -0.469 60.762 61.300 -0.115 0.000 1.188 181 I CB 1.412 39.182 38.000 -0.383 0.000 1.342 181 I HN -0.138 nan 8.210 nan 0.000 0.457 182 I N 6.961 127.476 120.570 -0.092 0.000 2.509 182 I HA 0.463 4.633 4.170 -0.000 0.000 0.293 182 I C -0.544 175.531 176.117 -0.071 0.000 1.020 182 I CA -0.691 60.582 61.300 -0.044 0.000 1.088 182 I CB 1.892 39.815 38.000 -0.128 0.000 1.267 182 I HN 0.328 nan 8.210 nan 0.000 0.430 183 L N 4.011 125.239 121.223 0.009 0.000 2.313 183 L HA 0.690 5.030 4.340 -0.000 0.000 0.268 183 L C -0.873 176.010 176.870 0.022 0.000 1.010 183 L CA -0.687 54.154 54.840 0.001 0.000 0.814 183 L CB 1.735 43.825 42.059 0.051 0.000 1.304 183 L HN 0.522 nan 8.230 nan 0.000 0.441 184 D N 0.424 120.827 120.400 0.005 0.000 2.977 184 D HA 0.218 4.858 4.640 -0.000 0.000 0.220 184 D C -2.388 173.921 176.300 0.014 0.000 1.267 184 D CA -1.558 52.445 54.000 0.005 0.000 0.884 184 D CB 2.895 43.668 40.800 -0.045 0.000 1.667 184 D HN 0.109 nan 8.370 nan 0.000 0.536 185 P HA 0.101 nan 4.420 nan 0.000 0.234 185 P C 0.863 178.189 177.300 0.044 0.000 1.167 185 P CA 0.838 63.946 63.100 0.013 0.000 0.763 185 P CB 0.002 31.696 31.700 -0.011 0.000 0.835 186 G N 1.299 110.113 108.800 0.022 0.000 2.371 186 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.299 186 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.299 186 G C 0.147 175.138 174.900 0.152 0.000 1.014 186 G CA -0.465 44.651 45.100 0.027 0.000 1.097 186 G HN 0.238 nan 8.290 nan 0.000 0.512 187 I N 0.101 120.714 120.570 0.072 0.000 2.741 187 I HA 0.291 4.461 4.170 -0.000 0.000 0.288 187 I C 1.728 177.870 176.117 0.042 0.000 1.192 187 I CA 1.951 63.220 61.300 -0.053 0.000 1.426 187 I CB -0.012 37.900 38.000 -0.148 0.000 1.367 187 I HN 1.256 nan 8.210 nan 0.000 0.563 188 G N 5.903 114.657 108.800 -0.077 0.000 2.194 188 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.236 188 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.236 188 G C -0.052 174.683 174.900 -0.274 0.000 0.987 188 G CA -0.519 44.507 45.100 -0.123 0.000 0.635 188 G HN 0.403 nan 8.290 nan 0.000 0.520 189 F N 0.226 120.129 119.950 -0.079 0.000 2.458 189 F HA 0.664 5.191 4.527 0.000 0.000 0.336 189 F C 1.103 176.874 175.800 -0.048 0.000 1.114 189 F CA -0.153 57.787 58.000 -0.100 0.000 0.987 189 F CB 1.978 40.853 39.000 -0.208 0.000 1.130 189 F HN 1.002 nan 8.300 nan 0.000 0.458 190 A N 2.026 124.915 122.820 0.116 0.000 2.826 190 A HA -0.252 4.068 4.320 -0.000 0.000 0.274 190 A C -0.003 177.714 177.584 0.222 0.000 1.443 190 A CA 1.071 53.193 52.037 0.142 0.000 0.833 190 A CB -2.290 16.787 19.000 0.129 0.000 1.023 190 A HN 0.682 nan 8.150 nan 0.000 0.600 191 K N -0.129 120.345 120.400 0.123 0.000 2.422 191 K HA 0.554 4.874 4.320 -0.000 0.000 0.251 191 K C 0.405 177.015 176.600 0.016 0.000 0.933 191 K CA -0.128 56.210 56.287 0.085 0.000 0.798 191 K CB 1.847 34.337 32.500 -0.016 0.000 1.238 191 K HN 0.513 nan 8.250 nan 0.000 0.428 192 T N -1.231 113.332 114.554 0.015 0.000 2.766 192 T HA 0.138 4.488 4.350 -0.000 0.000 0.295 192 T C -1.841 172.819 174.700 -0.066 0.000 1.024 192 T CA -1.371 60.714 62.100 -0.027 0.000 1.018 192 T CB 0.561 69.422 68.868 -0.012 0.000 1.002 192 T HN 0.182 nan 8.240 nan 0.000 0.532 193 P HA -0.081 nan 4.420 nan 0.000 0.215 193 P C 1.408 178.708 177.300 0.000 0.000 1.157 193 P CA 1.130 64.178 63.100 -0.087 0.000 0.874 193 P CB 0.062 31.503 31.700 -0.433 0.000 0.790 194 E N -0.841 119.351 120.200 -0.014 0.000 2.107 194 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 194 E C 2.200 178.790 176.600 -0.018 0.000 0.982 194 E CA 0.967 57.382 56.400 0.026 0.000 0.809 194 E CB -0.406 29.313 29.700 0.032 0.000 0.756 194 E HN 0.296 nan 8.360 nan 0.000 0.459 195 Q N 0.103 119.870 119.800 -0.056 0.000 2.050 195 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 195 Q C 1.898 177.799 176.000 -0.164 0.000 0.980 195 Q CA 1.245 56.977 55.803 -0.119 0.000 0.840 195 Q CB -0.109 28.547 28.738 -0.138 0.000 0.898 195 Q HN 0.264 nan 8.270 nan 0.000 0.424 196 N N 0.776 119.358 118.700 -0.196 0.000 2.060 196 N HA -0.188 4.552 4.740 -0.000 0.000 0.195 196 N C 1.849 177.197 175.510 -0.271 0.000 1.028 196 N CA 1.181 54.013 53.050 -0.362 0.000 0.861 196 N CB -0.376 37.697 38.487 -0.690 0.000 1.029 196 N HN 0.247 nan 8.380 nan 0.000 0.428 197 L N 1.033 122.209 121.223 -0.077 0.000 2.042 197 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 197 L C 2.506 179.374 176.870 -0.003 0.000 1.076 197 L CA 1.317 56.189 54.840 0.053 0.000 0.749 197 L CB -0.388 41.741 42.059 0.116 0.000 0.893 197 L HN 0.307 nan 8.230 nan 0.000 0.432 198 E N 0.252 120.425 120.200 -0.046 0.000 2.072 198 E HA -0.188 4.162 4.350 -0.000 0.000 0.190 198 E C 2.241 178.792 176.600 -0.082 0.000 0.982 198 E CA 0.975 57.341 56.400 -0.056 0.000 0.803 198 E CB 0.020 29.677 29.700 -0.072 0.000 0.755 198 E HN 0.398 nan 8.360 nan 0.000 0.453 199 A N 1.479 124.222 122.820 -0.128 0.000 1.873 199 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 199 A C 2.205 179.746 177.584 -0.073 0.000 1.193 199 A CA 2.018 53.978 52.037 -0.127 0.000 0.629 199 A CB -0.596 18.302 19.000 -0.170 0.000 0.826 199 A HN 0.317 nan 8.150 nan 0.000 0.447 200 M N -0.805 118.759 119.600 -0.060 0.000 2.088 200 M HA -0.197 4.283 4.480 -0.000 0.000 0.256 200 M C 2.176 178.485 176.300 0.015 0.000 1.071 200 M CA 2.225 57.529 55.300 0.006 0.000 1.097 200 M CB -1.253 31.390 32.600 0.072 0.000 1.315 200 M HN 0.612 nan 8.290 nan 0.000 0.406 201 R N -0.082 120.423 120.500 0.007 0.000 2.280 201 R HA -0.054 4.286 4.340 -0.000 0.000 0.207 201 R C 0.564 176.863 176.300 -0.001 0.000 1.043 201 R CA 0.922 57.028 56.100 0.011 0.000 1.006 201 R CB 0.063 30.370 30.300 0.011 0.000 0.885 201 R HN 0.422 nan 8.270 nan 0.000 0.467 202 N N 0.057 118.748 118.700 -0.015 0.000 2.238 202 N HA 0.029 4.769 4.740 -0.000 0.000 0.235 202 N C 0.896 176.399 175.510 -0.011 0.000 1.209 202 N CA -0.077 52.963 53.050 -0.016 0.000 0.879 202 N CB 0.621 39.089 38.487 -0.031 0.000 1.136 202 N HN 0.185 nan 8.380 nan 0.000 0.517 203 L N 1.744 122.966 121.223 -0.002 0.000 2.089 203 L HA -0.228 4.112 4.340 -0.000 0.000 0.213 203 L C 2.668 179.554 176.870 0.025 0.000 1.079 203 L CA 1.512 56.358 54.840 0.011 0.000 0.758 203 L CB -0.112 41.963 42.059 0.027 0.000 0.891 203 L HN 0.259 nan 8.230 nan 0.000 0.433 204 E N -0.030 120.185 120.200 0.024 0.000 2.209 204 E HA -0.307 4.043 4.350 -0.000 0.000 0.196 204 E C 1.735 178.352 176.600 0.029 0.000 0.993 204 E CA 1.384 57.800 56.400 0.028 0.000 0.819 204 E CB -0.521 29.190 29.700 0.017 0.000 0.745 204 E HN 0.631 nan 8.360 nan 0.000 0.477 205 Q N 0.571 120.382 119.800 0.019 0.000 2.181 205 Q HA -0.088 4.252 4.340 -0.000 0.000 0.205 205 Q C 2.568 178.593 176.000 0.042 0.000 0.980 205 Q CA 1.512 57.327 55.803 0.020 0.000 0.862 205 Q CB -0.279 28.463 28.738 0.006 0.000 0.905 205 Q HN 0.389 nan 8.270 nan 0.000 0.429 206 L N 1.032 122.285 121.223 0.051 0.000 2.187 206 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 206 L C 1.632 178.573 176.870 0.119 0.000 1.100 206 L CA 0.757 55.648 54.840 0.085 0.000 0.765 206 L CB -0.852 41.261 42.059 0.089 0.000 0.904 206 L HN 0.313 nan 8.230 nan 0.000 0.437 207 N N 0.553 119.313 118.700 0.100 0.000 2.430 207 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 207 N C 1.888 177.445 175.510 0.079 0.000 1.032 207 N CA 1.558 54.672 53.050 0.106 0.000 0.893 207 N CB -0.534 37.994 38.487 0.068 0.000 0.957 207 N HN 0.461 nan 8.380 nan 0.000 0.442 208 V N -1.228 118.727 119.914 0.067 0.000 2.913 208 V HA -0.045 4.075 4.120 -0.000 0.000 0.260 208 V C 1.909 178.051 176.094 0.080 0.000 1.098 208 V CA 1.053 63.382 62.300 0.049 0.000 1.121 208 V CB -0.840 31.003 31.823 0.034 0.000 0.714 208 V HN 0.130 nan 8.190 nan 0.000 0.487 209 L N 1.232 122.543 121.223 0.146 0.000 2.291 209 L HA 0.260 4.600 4.340 -0.000 0.000 0.214 209 L C 2.098 179.033 176.870 0.109 0.000 1.120 209 L CA 1.147 56.124 54.840 0.228 0.000 0.799 209 L CB -0.743 41.534 42.059 0.363 0.000 0.925 209 L HN 0.667 nan 8.230 nan 0.000 0.446 210 G N -1.504 107.333 108.800 0.062 0.000 2.141 210 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.242 210 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.242 210 G C -0.147 174.744 174.900 -0.014 0.000 0.982 210 G CA -0.329 44.736 45.100 -0.058 0.000 0.662 210 G HN 0.290 nan 8.290 nan 0.000 0.527 211 Y N -0.258 120.279 120.300 0.395 0.000 2.509 211 Y HA 0.595 5.145 4.550 -0.000 0.000 0.341 211 Y C -2.052 174.072 175.900 0.374 0.000 1.038 211 Y CA -2.628 55.690 58.100 0.363 0.000 1.089 211 Y CB 1.563 40.130 38.460 0.177 0.000 1.241 211 Y HN -0.053 nan 8.280 nan 0.000 0.468 212 P HA 0.105 nan 4.420 nan 0.000 0.269 212 P C -1.166 176.284 177.300 0.251 0.000 1.209 212 P CA -0.074 63.087 63.100 0.102 0.000 0.776 212 P CB 0.689 32.252 31.700 -0.229 0.000 0.876 213 V N 4.166 124.243 119.914 0.272 0.000 2.495 213 V HA 0.381 4.501 4.120 -0.000 0.000 0.298 213 V C -0.002 176.269 176.094 0.295 0.000 1.031 213 V CA -0.683 61.758 62.300 0.235 0.000 0.871 213 V CB 1.625 33.565 31.823 0.195 0.000 0.988 213 V HN 0.419 nan 8.190 nan 0.000 0.432 214 L N 5.346 126.696 121.223 0.212 0.000 2.317 214 L HA 0.738 5.078 4.340 -0.000 0.000 0.281 214 L C -1.059 175.881 176.870 0.117 0.000 1.024 214 L CA -0.623 54.334 54.840 0.195 0.000 0.810 214 L CB 1.578 43.636 42.059 -0.003 0.000 1.240 214 L HN 0.631 nan 8.230 nan 0.000 0.427 215 L N 4.431 125.731 121.223 0.129 0.000 2.341 215 L HA 0.783 5.123 4.340 -0.000 0.000 0.278 215 L C -0.235 176.695 176.870 0.100 0.000 1.005 215 L CA 0.027 54.928 54.840 0.102 0.000 0.818 215 L CB 1.768 43.892 42.059 0.108 0.000 1.259 215 L HN 0.601 nan 8.230 nan 0.000 0.418 216 G N 1.495 110.354 108.800 0.099 0.000 2.938 216 G HA2 0.439 4.399 3.960 -0.000 0.000 0.308 216 G HA3 0.439 4.399 3.960 -0.000 0.000 0.308 216 G C 0.190 175.193 174.900 0.172 0.000 1.422 216 G CA 0.290 45.459 45.100 0.115 0.000 1.071 216 G HN 0.762 nan 8.290 nan 0.000 0.530 217 T N -2.003 112.672 114.554 0.201 0.000 3.004 217 T HA 0.256 4.606 4.350 -0.000 0.000 0.266 217 T C 1.222 176.083 174.700 0.268 0.000 0.986 217 T CA 0.007 62.290 62.100 0.306 0.000 0.902 217 T CB 0.347 69.437 68.868 0.371 0.000 1.118 217 T HN 0.389 nan 8.240 nan 0.000 0.522 218 S N 2.223 118.053 115.700 0.218 0.000 3.225 218 S HA 0.022 4.492 4.470 -0.000 0.000 0.378 218 S C 0.976 175.716 174.600 0.234 0.000 1.190 218 S CA 0.290 58.640 58.200 0.250 0.000 1.104 218 S CB -0.553 62.857 63.200 0.349 0.000 0.795 218 S HN 0.611 nan 8.310 nan 0.000 0.517 219 R N 0.926 121.485 120.500 0.100 0.000 4.016 219 R HA -0.171 4.169 4.340 -0.000 0.000 0.385 219 R C -0.010 176.298 176.300 0.012 0.000 1.158 219 R CA 1.437 57.537 56.100 -0.000 0.000 1.117 219 R CB -1.499 28.733 30.300 -0.115 0.000 1.635 219 R HN 0.623 nan 8.270 nan 0.000 0.560 220 K N 0.310 120.764 120.400 0.090 0.000 2.286 220 K HA 0.111 4.431 4.320 -0.000 0.000 0.256 220 K C 1.273 177.932 176.600 0.099 0.000 0.999 220 K CA 0.120 56.494 56.287 0.145 0.000 0.908 220 K CB 0.447 33.140 32.500 0.323 0.000 0.981 220 K HN -0.084 nan 8.250 nan 0.000 0.500 221 S N 1.182 116.954 115.700 0.120 0.000 2.378 221 S HA -0.235 4.235 4.470 -0.000 0.000 0.229 221 S C 1.698 176.389 174.600 0.151 0.000 1.052 221 S CA 2.268 60.530 58.200 0.103 0.000 1.084 221 S CB -0.473 62.780 63.200 0.088 0.000 0.950 221 S HN 0.656 nan 8.310 nan 0.000 0.440 222 F N 0.995 120.965 119.950 0.032 0.000 2.250 222 F HA -0.051 4.476 4.527 0.000 0.000 0.301 222 F C 1.790 177.646 175.800 0.094 0.000 1.077 222 F CA 0.943 58.988 58.000 0.074 0.000 1.348 222 F CB -0.574 38.451 39.000 0.041 0.000 1.040 222 F HN 0.159 nan 8.300 nan 0.000 0.509 223 I N 1.519 121.632 120.570 -0.762 0.000 2.179 223 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 223 I C 2.950 178.939 176.117 -0.213 0.000 1.088 223 I CA 1.403 62.364 61.300 -0.564 0.000 1.357 223 I CB -1.366 36.320 38.000 -0.523 0.000 1.051 223 I HN 0.386 nan 8.210 nan 0.000 0.409 224 G N -0.101 108.630 108.800 -0.115 0.000 2.442 224 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 224 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 224 G C 1.644 176.545 174.900 0.002 0.000 1.141 224 G CA 0.952 46.027 45.100 -0.041 0.000 0.763 224 G HN 0.480 nan 8.290 nan 0.000 0.554 225 H N -0.108 118.941 119.070 -0.035 0.000 2.389 225 H HA 0.024 4.580 4.556 -0.000 0.000 0.299 225 H C 2.469 177.792 175.328 -0.008 0.000 1.081 225 H CA 1.375 57.424 56.048 0.002 0.000 1.345 225 H CB 0.240 30.033 29.762 0.052 0.000 1.393 225 H HN 0.220 nan 8.280 nan 0.000 0.520 226 V N 1.023 120.868 119.914 -0.115 0.000 2.302 226 V HA -0.179 3.941 4.120 -0.000 0.000 0.243 226 V C 2.735 178.743 176.094 -0.144 0.000 1.036 226 V CA 1.209 63.418 62.300 -0.152 0.000 1.020 226 V CB -0.312 31.472 31.823 -0.065 0.000 0.657 226 V HN 0.319 nan 8.190 nan 0.000 0.453 227 L N -0.387 120.767 121.223 -0.115 0.000 2.492 227 L HA 0.112 4.452 4.340 -0.000 0.000 0.223 227 L C 0.739 177.560 176.870 -0.082 0.000 1.132 227 L CA 0.525 55.309 54.840 -0.092 0.000 0.850 227 L CB -0.225 41.782 42.059 -0.088 0.000 0.966 227 L HN 0.433 nan 8.230 nan 0.000 0.454 228 D N 1.051 121.399 120.400 -0.087 0.000 2.746 228 D HA -0.188 4.452 4.640 -0.000 0.000 0.241 228 D C -0.935 175.337 176.300 -0.047 0.000 1.140 228 D CA 0.707 54.670 54.000 -0.063 0.000 0.707 228 D CB -0.984 39.779 40.800 -0.062 0.000 1.034 228 D HN 0.116 nan 8.370 nan 0.000 0.423 229 L N 0.487 121.682 121.223 -0.046 0.000 2.482 229 L HA 0.559 4.899 4.340 -0.000 0.000 0.263 229 L C -1.956 174.891 176.870 -0.039 0.000 0.957 229 L CA -1.905 52.910 54.840 -0.042 0.000 0.836 229 L CB 2.289 44.319 42.059 -0.049 0.000 1.324 229 L HN -0.139 nan 8.230 nan 0.000 0.406 230 P HA -0.080 nan 4.420 nan 0.000 0.269 230 P C 0.912 178.185 177.300 -0.045 0.000 1.211 230 P CA -0.035 63.044 63.100 -0.034 0.000 0.781 230 P CB 1.104 32.785 31.700 -0.031 0.000 0.877 231 V N 1.276 121.160 119.914 -0.049 0.000 2.453 231 V HA -0.219 3.901 4.120 -0.000 0.000 0.252 231 V C 2.044 178.088 176.094 -0.082 0.000 1.068 231 V CA 2.523 64.781 62.300 -0.069 0.000 1.070 231 V CB -1.046 30.730 31.823 -0.077 0.000 0.664 231 V HN 0.724 nan 8.190 nan 0.000 0.461 232 E N -0.797 119.363 120.200 -0.067 0.000 2.489 232 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 232 E C 1.130 177.699 176.600 -0.051 0.000 1.057 232 E CA 0.426 56.787 56.400 -0.064 0.000 0.866 232 E CB 0.140 29.807 29.700 -0.054 0.000 0.916 232 E HN 0.553 nan 8.360 nan 0.000 0.500 233 E N 1.026 121.197 120.200 -0.049 0.000 2.585 233 E HA 0.227 4.577 4.350 -0.000 0.000 0.206 233 E C 0.313 176.883 176.600 -0.049 0.000 1.007 233 E CA -0.068 56.306 56.400 -0.043 0.000 1.028 233 E CB 0.150 29.827 29.700 -0.039 0.000 1.087 233 E HN 0.151 nan 8.360 nan 0.000 0.455 234 R N -0.271 120.196 120.500 -0.055 0.000 2.509 234 R HA 0.185 4.525 4.340 -0.000 0.000 0.300 234 R C 1.431 177.701 176.300 -0.050 0.000 0.985 234 R CA -0.122 55.939 56.100 -0.065 0.000 1.092 234 R CB 0.326 30.579 30.300 -0.078 0.000 1.237 234 R HN 0.091 nan 8.270 nan 0.000 0.546 235 L N 1.410 122.613 121.223 -0.033 0.000 2.012 235 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 235 L C 1.494 178.354 176.870 -0.016 0.000 1.073 235 L CA 2.030 56.861 54.840 -0.015 0.000 0.748 235 L CB 0.065 42.119 42.059 -0.009 0.000 0.891 235 L HN 0.037 nan 8.230 nan 0.000 0.431 236 E N -0.380 119.806 120.200 -0.024 0.000 2.072 236 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 236 E C 2.122 178.701 176.600 -0.035 0.000 0.985 236 E CA 1.146 57.532 56.400 -0.024 0.000 0.801 236 E CB -0.907 28.779 29.700 -0.024 0.000 0.750 236 E HN 0.585 nan 8.360 nan 0.000 0.452 237 G N 0.312 109.075 108.800 -0.060 0.000 2.491 237 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.218 237 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.218 237 G C 1.702 176.552 174.900 -0.083 0.000 1.180 237 G CA 1.639 46.681 45.100 -0.097 0.000 0.774 237 G HN 0.262 nan 8.290 nan 0.000 0.562 238 T N 1.023 115.543 114.554 -0.058 0.000 2.665 238 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 238 T C 2.473 177.185 174.700 0.018 0.000 1.035 238 T CA 1.720 63.816 62.100 -0.007 0.000 1.151 238 T CB -0.758 68.126 68.868 0.027 0.000 0.862 238 T HN 0.407 nan 8.240 nan 0.000 0.438 239 G N 1.093 109.899 108.800 0.010 0.000 2.476 239 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.218 239 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.218 239 G C 1.823 176.736 174.900 0.023 0.000 1.164 239 G CA 1.075 46.186 45.100 0.019 0.000 0.768 239 G HN 0.607 nan 8.290 nan 0.000 0.560 240 A N 0.725 123.552 122.820 0.011 0.000 1.877 240 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 240 A C 2.695 180.306 177.584 0.044 0.000 1.186 240 A CA 2.990 55.039 52.037 0.019 0.000 0.620 240 A CB -1.298 17.705 19.000 0.005 0.000 0.822 240 A HN 0.626 nan 8.150 nan 0.000 0.443 241 T N -2.324 112.264 114.554 0.058 0.000 2.720 241 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 241 T C 1.712 176.472 174.700 0.100 0.000 1.037 241 T CA 1.714 63.882 62.100 0.113 0.000 1.144 241 T CB -0.913 68.071 68.868 0.193 0.000 0.864 241 T HN 0.060 nan 8.240 nan 0.000 0.444 242 V N 1.121 121.084 119.914 0.081 0.000 2.255 242 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 242 V C 3.237 179.366 176.094 0.059 0.000 1.051 242 V CA 1.955 64.299 62.300 0.073 0.000 1.018 242 V CB -1.025 30.836 31.823 0.064 0.000 0.641 242 V HN 0.713 nan 8.190 nan 0.000 0.445 243 C N -0.694 118.634 119.300 0.047 0.000 2.413 243 C HA -0.172 4.288 4.460 -0.000 0.000 0.277 243 C C 2.623 177.637 174.990 0.041 0.000 1.228 243 C CA 1.223 60.264 59.018 0.038 0.000 1.731 243 C CB -1.166 26.591 27.740 0.029 0.000 2.042 243 C HN 0.599 nan 8.230 nan 0.000 0.468 244 L N 1.814 123.065 121.223 0.048 0.000 2.042 244 L HA 0.015 4.355 4.340 -0.000 0.000 0.210 244 L C 2.440 179.341 176.870 0.051 0.000 1.076 244 L CA 2.337 57.205 54.840 0.048 0.000 0.749 244 L CB -1.371 40.722 42.059 0.056 0.000 0.893 244 L HN 0.368 nan 8.230 nan 0.000 0.432 245 G N -0.288 108.550 108.800 0.064 0.000 2.459 245 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 245 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 245 G C 1.646 176.579 174.900 0.056 0.000 1.183 245 G CA 1.343 46.483 45.100 0.067 0.000 0.776 245 G HN 0.471 nan 8.290 nan 0.000 0.552 246 I N 0.069 120.668 120.570 0.048 0.000 2.202 246 I HA -0.112 4.058 4.170 -0.000 0.000 0.242 246 I C 2.744 178.878 176.117 0.029 0.000 1.091 246 I CA 1.091 62.413 61.300 0.036 0.000 1.368 246 I CB -0.211 37.806 38.000 0.028 0.000 1.058 246 I HN 0.135 nan 8.210 nan 0.000 0.410 247 E N 1.702 121.918 120.200 0.027 0.000 2.130 247 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 247 E C 1.683 178.296 176.600 0.022 0.000 0.998 247 E CA 1.485 57.897 56.400 0.020 0.000 0.806 247 E CB -0.037 29.674 29.700 0.019 0.000 0.738 247 E HN 0.415 nan 8.360 nan 0.000 0.459 248 K N -0.985 119.433 120.400 0.031 0.000 2.569 248 K HA 0.039 4.359 4.320 -0.000 0.000 0.193 248 K C 0.869 177.493 176.600 0.040 0.000 1.026 248 K CA 0.448 56.754 56.287 0.032 0.000 1.093 248 K CB 0.078 32.599 32.500 0.035 0.000 0.849 248 K HN 0.315 nan 8.250 nan 0.000 0.509 249 G N 1.362 110.186 108.800 0.041 0.000 2.175 249 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.244 249 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.244 249 G C 0.481 175.436 174.900 0.093 0.000 0.982 249 G CA 0.048 45.182 45.100 0.057 0.000 0.641 249 G HN 0.485 nan 8.290 nan 0.000 0.527 250 C N -0.150 119.201 119.300 0.085 0.000 2.676 250 C HA 0.757 5.217 4.460 -0.000 0.000 0.416 250 C C 1.456 176.480 174.990 0.057 0.000 1.299 250 C CA 0.250 59.331 59.018 0.105 0.000 2.048 250 C CB 1.123 28.928 27.740 0.110 0.000 2.713 250 C HN 0.376 nan 8.230 nan 0.000 0.624 251 E N 0.523 120.737 120.200 0.022 0.000 2.452 251 E HA 0.328 4.678 4.350 -0.000 0.000 0.197 251 E C -0.472 175.796 176.600 -0.554 0.000 1.022 251 E CA 0.480 56.716 56.400 -0.273 0.000 0.890 251 E CB 0.132 29.556 29.700 -0.460 0.000 0.918 251 E HN 0.758 nan 8.360 nan 0.000 0.496 252 F N -0.553 119.400 119.950 0.005 0.000 2.601 252 F HA 0.453 4.980 4.527 -0.000 0.000 0.309 252 F C -0.528 175.287 175.800 0.024 0.000 1.089 252 F CA -1.602 56.402 58.000 0.005 0.000 0.940 252 F CB 1.702 40.697 39.000 -0.009 0.000 1.273 252 F HN -0.315 nan 8.300 nan 0.000 0.450 253 V N 0.057 120.104 119.914 0.222 0.000 2.735 253 V HA 0.697 4.817 4.120 -0.000 0.000 0.310 253 V C -0.917 175.248 176.094 0.117 0.000 1.061 253 V CA -1.010 61.381 62.300 0.150 0.000 0.913 253 V CB 1.971 33.859 31.823 0.110 0.000 1.005 253 V HN 0.885 nan 8.190 nan 0.000 0.428 254 R N 2.905 123.452 120.500 0.078 0.000 2.246 254 R HA 0.779 5.119 4.340 -0.000 0.000 0.332 254 R C -1.105 175.198 176.300 0.005 0.000 0.974 254 R CA -0.312 55.803 56.100 0.025 0.000 0.837 254 R CB 1.532 31.836 30.300 0.007 0.000 1.145 254 R HN 1.150 nan 8.270 nan 0.000 0.467 255 V N 1.007 120.901 119.914 -0.032 0.000 2.888 255 V HA 0.355 4.475 4.120 -0.000 0.000 0.309 255 V C -0.020 176.034 176.094 -0.066 0.000 1.114 255 V CA -0.820 61.474 62.300 -0.010 0.000 0.940 255 V CB 1.893 33.743 31.823 0.046 0.000 1.021 255 V HN 0.843 nan 8.190 nan 0.000 0.426 256 H N 1.088 120.190 119.070 0.053 0.000 2.307 256 H HA 0.102 4.658 4.556 0.000 0.000 0.303 256 H C 0.563 175.928 175.328 0.061 0.000 1.073 256 H CA 2.035 58.122 56.048 0.065 0.000 1.338 256 H CB 0.214 30.013 29.762 0.062 0.000 1.389 256 H HN 0.750 nan 8.280 nan 0.000 0.503 257 D N 1.854 122.361 120.400 0.177 0.000 2.608 257 D HA 0.001 4.641 4.640 -0.000 0.000 0.224 257 D C 0.987 177.321 176.300 0.057 0.000 1.123 257 D CA 0.043 54.104 54.000 0.102 0.000 1.030 257 D CB 0.927 41.773 40.800 0.078 0.000 1.093 257 D HN 0.158 nan 8.370 nan 0.000 0.497 258 V N 1.646 121.583 119.914 0.038 0.000 2.287 258 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 258 V C 2.597 178.686 176.094 -0.008 0.000 1.053 258 V CA 1.714 64.012 62.300 -0.004 0.000 1.027 258 V CB -0.477 31.319 31.823 -0.045 0.000 0.646 258 V HN 0.405 nan 8.190 nan 0.000 0.447 259 K N 0.349 120.749 120.400 0.001 0.000 1.987 259 K HA -0.296 4.024 4.320 -0.000 0.000 0.216 259 K C 2.143 178.747 176.600 0.005 0.000 1.051 259 K CA 2.420 58.707 56.287 -0.001 0.000 0.942 259 K CB -0.207 32.296 32.500 0.006 0.000 0.722 259 K HN 0.476 nan 8.250 nan 0.000 0.444 260 E N 0.006 120.215 120.200 0.015 0.000 2.077 260 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 260 E C 2.021 178.632 176.600 0.018 0.000 0.989 260 E CA 1.479 57.888 56.400 0.015 0.000 0.800 260 E CB -0.058 29.653 29.700 0.019 0.000 0.746 260 E HN 0.310 nan 8.360 nan 0.000 0.452 261 M N 0.144 119.759 119.600 0.024 0.000 2.229 261 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 261 M C 2.164 178.481 176.300 0.028 0.000 1.063 261 M CA 1.140 56.458 55.300 0.031 0.000 1.114 261 M CB -0.820 31.805 32.600 0.041 0.000 1.387 261 M HN -0.012 nan 8.290 nan 0.000 0.420 262 S N 0.260 115.969 115.700 0.016 0.000 2.368 262 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 262 S C 1.997 176.610 174.600 0.022 0.000 1.030 262 S CA 1.032 59.241 58.200 0.016 0.000 0.999 262 S CB -0.076 63.114 63.200 -0.016 0.000 0.844 262 S HN 0.451 nan 8.310 nan 0.000 0.459 263 R N 0.624 121.132 120.500 0.014 0.000 2.062 263 R HA 0.019 4.359 4.340 -0.000 0.000 0.231 263 R C 2.475 178.786 176.300 0.017 0.000 1.136 263 R CA 1.421 57.529 56.100 0.014 0.000 0.948 263 R CB -0.458 29.848 30.300 0.010 0.000 0.845 263 R HN 0.410 nan 8.270 nan 0.000 0.430 264 M N 0.483 120.094 119.600 0.019 0.000 2.080 264 M HA -0.174 4.306 4.480 -0.000 0.000 0.260 264 M C 2.639 178.952 176.300 0.023 0.000 1.068 264 M CA 1.917 57.229 55.300 0.020 0.000 1.109 264 M CB -0.528 32.085 32.600 0.022 0.000 1.342 264 M HN 0.253 nan 8.290 nan 0.000 0.405 265 A N 0.501 123.339 122.820 0.029 0.000 1.892 265 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 265 A C 2.167 179.766 177.584 0.024 0.000 1.188 265 A CA 2.276 54.332 52.037 0.031 0.000 0.631 265 A CB -0.799 18.228 19.000 0.045 0.000 0.822 265 A HN 0.477 nan 8.150 nan 0.000 0.447 266 K N -1.466 118.950 120.400 0.027 0.000 2.063 266 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 266 K C 2.080 178.687 176.600 0.012 0.000 1.048 266 K CA 1.971 58.270 56.287 0.021 0.000 0.928 266 K CB -0.230 32.284 32.500 0.023 0.000 0.713 266 K HN 0.424 nan 8.250 nan 0.000 0.442 267 M N 0.292 119.899 119.600 0.012 0.000 2.132 267 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 267 M C 1.839 178.144 176.300 0.007 0.000 1.065 267 M CA 1.404 56.709 55.300 0.009 0.000 1.122 267 M CB -0.037 32.568 32.600 0.008 0.000 1.365 267 M HN 0.131 nan 8.290 nan 0.000 0.411 268 M N 0.181 119.787 119.600 0.010 0.000 2.080 268 M HA -0.234 4.246 4.480 -0.000 0.000 0.260 268 M C 1.705 178.007 176.300 0.004 0.000 1.068 268 M CA 1.772 57.078 55.300 0.009 0.000 1.109 268 M CB -1.726 30.882 32.600 0.014 0.000 1.342 268 M HN 0.246 nan 8.290 nan 0.000 0.405 269 D N 0.565 120.966 120.400 0.003 0.000 2.133 269 D HA -0.121 4.519 4.640 -0.000 0.000 0.195 269 D C 1.933 178.230 176.300 -0.005 0.000 0.997 269 D CA 1.819 55.816 54.000 -0.005 0.000 0.840 269 D CB -0.209 40.586 40.800 -0.009 0.000 0.947 269 D HN 0.398 nan 8.370 nan 0.000 0.452 270 A N -0.133 122.686 122.820 -0.002 0.000 2.014 270 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 270 A C 2.212 179.794 177.584 -0.003 0.000 1.163 270 A CA 0.825 52.860 52.037 -0.003 0.000 0.652 270 A CB -0.315 18.685 19.000 -0.001 0.000 0.808 270 A HN 0.142 nan 8.150 nan 0.000 0.449 271 M N -0.463 119.136 119.600 -0.001 0.000 2.160 271 M HA 0.030 4.510 4.480 -0.000 0.000 0.264 271 M C 2.045 178.343 176.300 -0.003 0.000 1.073 271 M CA 1.533 56.832 55.300 -0.001 0.000 1.142 271 M CB -0.386 32.215 32.600 0.001 0.000 1.358 271 M HN 0.614 nan 8.290 nan 0.000 0.422 272 I N -2.398 118.170 120.570 -0.003 0.000 3.291 272 I HA 0.252 4.422 4.170 -0.000 0.000 0.279 272 I C 1.027 177.137 176.117 -0.010 0.000 1.294 272 I CA 0.705 62.002 61.300 -0.006 0.000 1.428 272 I CB -0.721 37.277 38.000 -0.003 0.000 1.070 272 I HN 0.477 nan 8.210 nan 0.000 0.478 273 G N 1.842 110.636 108.800 -0.010 0.000 2.137 273 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.237 273 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.237 273 G C 0.286 175.176 174.900 -0.017 0.000 1.002 273 G CA 0.398 45.490 45.100 -0.013 0.000 0.702 273 G HN 0.611 nan 8.290 nan 0.000 0.515 274 K N 0.000 120.390 120.400 -0.016 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 274 K CB 0.000 32.488 32.500 -0.021 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543