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 2fnm_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHAGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GWAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.223 175.328 -0.176 0.000 0.993 3 H CA 0.000 55.969 56.048 -0.131 0.000 1.023 3 H CB 0.000 29.683 29.762 -0.132 0.000 1.292 4 H N 0.933 119.956 119.070 -0.079 0.000 2.570 4 H HA 0.601 5.206 4.556 0.081 0.000 0.342 4 H C 0.425 175.703 175.328 -0.083 0.000 1.245 4 H CA 0.327 56.374 56.048 -0.003 0.000 1.318 4 H CB 1.693 31.490 29.762 0.058 0.000 1.694 4 H HN 0.638 nan 8.280 nan 0.000 0.592 5 A N -0.000 122.960 122.820 0.234 0.000 2.475 5 A HA 0.464 4.832 4.320 0.080 0.000 0.239 5 A C 0.832 178.323 177.584 -0.155 0.000 1.087 5 A CA 0.922 53.038 52.037 0.131 0.000 0.779 5 A CB -0.187 18.823 19.000 0.015 0.000 1.036 5 A HN 0.817 nan 8.150 nan 0.000 0.506 6 G N -1.729 106.931 108.800 -0.234 0.000 2.510 6 G HA2 0.437 4.445 3.960 0.080 0.000 0.277 6 G HA3 0.437 4.445 3.960 0.080 0.000 0.277 6 G C -1.067 173.458 174.900 -0.625 0.000 1.223 6 G CA -0.232 44.384 45.100 -0.807 0.000 0.887 6 G HN 0.587 nan 8.290 nan 0.000 0.485 7 Y N 1.044 121.086 120.300 -0.429 0.000 2.713 7 Y HA 0.527 5.117 4.550 0.066 0.000 0.269 7 Y C 1.245 176.971 175.900 -0.289 0.000 1.106 7 Y CA -0.114 57.809 58.100 -0.295 0.000 1.174 7 Y CB 1.080 39.363 38.460 -0.295 0.000 1.186 7 Y HN 0.681 nan 8.280 nan 0.000 0.555 8 G N -0.012 108.688 108.800 -0.167 0.000 2.531 8 G HA2 0.177 4.184 3.960 0.080 0.000 0.313 8 G HA3 0.177 4.184 3.960 0.080 0.000 0.313 8 G C 0.595 175.437 174.900 -0.097 0.000 1.238 8 G CA -0.596 44.431 45.100 -0.122 0.000 0.994 8 G HN 0.214 nan 8.290 nan 0.000 0.493 9 K N -1.235 119.098 120.400 -0.111 0.000 2.283 9 K HA -0.065 4.303 4.320 0.080 0.000 0.202 9 K C 1.288 177.703 176.600 -0.309 0.000 1.048 9 K CA 0.983 57.143 56.287 -0.212 0.000 0.948 9 K CB -0.034 32.291 32.500 -0.290 0.000 0.742 9 K HN 0.575 nan 8.250 nan 0.000 0.458 10 H N -1.150 117.886 119.070 -0.056 0.000 2.652 10 H HA 0.085 4.687 4.556 0.077 0.000 0.274 10 H C 0.286 175.303 175.328 -0.519 0.000 1.021 10 H CA 0.441 56.361 56.048 -0.214 0.000 1.187 10 H CB 0.664 30.375 29.762 -0.085 0.000 1.505 10 H HN 0.359 nan 8.280 nan 0.000 0.530 11 N N -0.109 118.472 118.700 -0.198 0.000 2.217 11 N HA 0.058 4.846 4.740 0.080 0.000 0.239 11 N C 0.724 176.295 175.510 0.101 0.000 1.330 11 N CA -0.039 52.939 53.050 -0.120 0.000 0.838 11 N CB -0.120 38.209 38.487 -0.263 0.000 1.287 11 N HN 0.027 nan 8.380 nan 0.000 0.498 12 G N 1.324 110.172 108.800 0.080 0.000 2.611 12 G HA2 0.284 4.292 3.960 0.080 0.000 0.273 12 G HA3 0.284 4.292 3.960 0.080 0.000 0.273 12 G C -1.456 173.106 174.900 -0.564 0.000 1.305 12 G CA -1.063 43.961 45.100 -0.126 0.000 1.010 12 G HN -0.061 nan 8.290 nan 0.000 0.509 13 P HA -0.181 nan 4.420 nan 0.000 0.218 13 P C 1.773 178.566 177.300 -0.846 0.000 1.150 13 P CA 1.678 63.677 63.100 -1.835 0.000 0.841 13 P CB 0.166 31.167 31.700 -1.166 0.000 0.784 14 E N -1.475 118.441 120.200 -0.473 0.000 2.418 14 E HA -0.204 4.194 4.350 0.080 0.000 0.197 14 E C 1.218 177.706 176.600 -0.187 0.000 1.026 14 E CA 1.321 57.552 56.400 -0.281 0.000 0.862 14 E CB -1.022 28.493 29.700 -0.309 0.000 0.799 14 E HN 0.461 nan 8.360 nan 0.000 0.518 15 H N -1.396 117.646 119.070 -0.047 0.000 2.654 15 H HA 0.057 4.662 4.556 0.080 0.000 0.264 15 H C 1.056 176.481 175.328 0.162 0.000 0.954 15 H CA 0.212 56.294 56.048 0.056 0.000 1.199 15 H CB -0.021 29.801 29.762 0.102 0.000 1.446 15 H HN 0.185 nan 8.280 nan 0.000 0.516 16 W N 1.991 123.391 121.300 0.165 0.000 2.331 16 W HA -0.177 4.532 4.660 0.082 0.000 0.291 16 W C 2.456 179.090 176.519 0.193 0.000 1.214 16 W CA 1.492 58.964 57.345 0.211 0.000 1.228 16 W CB -1.318 28.275 29.460 0.223 0.000 1.135 16 W HN 0.575 nan 8.180 nan 0.000 0.537 17 H N -0.647 118.643 119.070 0.367 0.000 2.457 17 H HA -0.061 4.543 4.556 0.081 0.000 0.297 17 H C 1.813 177.240 175.328 0.166 0.000 1.092 17 H CA 1.942 58.135 56.048 0.242 0.000 1.309 17 H CB -0.724 29.125 29.762 0.145 0.000 1.382 17 H HN 0.049 nan 8.280 nan 0.000 0.535 18 K N 0.033 120.170 120.400 -0.439 0.000 2.097 18 K HA -0.112 4.255 4.320 0.080 0.000 0.206 18 K C 1.306 177.824 176.600 -0.136 0.000 1.049 18 K CA 1.491 57.619 56.287 -0.265 0.000 0.933 18 K CB 0.119 32.459 32.500 -0.267 0.000 0.717 18 K HN 0.432 nan 8.250 nan 0.000 0.442 19 D N -0.836 119.468 120.400 -0.160 0.000 2.327 19 D HA 0.027 4.715 4.640 0.080 0.000 0.205 19 D C -0.370 175.471 176.300 -0.766 0.000 0.989 19 D CA 0.713 54.439 54.000 -0.457 0.000 0.873 19 D CB 0.472 40.932 40.800 -0.567 0.000 0.955 19 D HN 0.017 nan 8.370 nan 0.000 0.515 20 F N -0.067 119.928 119.950 0.076 0.000 2.691 20 F HA 0.302 4.875 4.527 0.076 0.000 0.371 20 F C -1.872 174.004 175.800 0.126 0.000 1.159 20 F CA -2.058 55.990 58.000 0.080 0.000 1.174 20 F CB 1.913 40.950 39.000 0.062 0.000 1.419 20 F HN -0.260 nan 8.300 nan 0.000 0.514 21 P HA -0.226 nan 4.420 nan 0.000 0.217 21 P C 1.966 179.380 177.300 0.190 0.000 1.148 21 P CA 1.165 64.378 63.100 0.189 0.000 0.834 21 P CB 0.326 32.098 31.700 0.119 0.000 0.783 22 I N -0.653 120.034 120.570 0.195 0.000 2.850 22 I HA -0.143 4.075 4.170 0.080 0.000 0.266 22 I C 1.834 178.057 176.117 0.176 0.000 1.257 22 I CA 0.440 61.836 61.300 0.159 0.000 1.465 22 I CB -0.963 37.120 38.000 0.138 0.000 1.091 22 I HN -0.153 nan 8.210 nan 0.000 0.467 23 A N -0.241 122.723 122.820 0.240 0.000 2.076 23 A HA -0.177 4.191 4.320 0.080 0.000 0.220 23 A C 1.983 179.671 177.584 0.174 0.000 1.160 23 A CA 1.345 53.535 52.037 0.255 0.000 0.653 23 A CB -0.443 18.781 19.000 0.373 0.000 0.801 23 A HN 0.483 nan 8.150 nan 0.000 0.455 24 K N -0.040 120.442 120.400 0.137 0.000 2.681 24 K HA 0.264 4.632 4.320 0.080 0.000 0.211 24 K C 0.861 177.501 176.600 0.068 0.000 1.075 24 K CA 0.041 56.371 56.287 0.071 0.000 1.141 24 K CB 0.637 33.149 32.500 0.021 0.000 0.896 24 K HN 0.382 nan 8.250 nan 0.000 0.470 25 G N 0.720 109.574 108.800 0.089 0.000 2.570 25 G HA2 -0.029 3.979 3.960 0.080 0.000 0.276 25 G HA3 -0.029 3.979 3.960 0.080 0.000 0.276 25 G C 0.531 175.474 174.900 0.072 0.000 1.346 25 G CA -0.317 44.831 45.100 0.081 0.000 1.034 25 G HN 0.121 nan 8.290 nan 0.000 0.512 26 E N -0.576 119.667 120.200 0.072 0.000 2.442 26 E HA 0.002 4.399 4.350 0.080 0.000 0.195 26 E C 1.148 177.803 176.600 0.093 0.000 1.030 26 E CA 0.296 56.738 56.400 0.070 0.000 0.869 26 E CB 0.307 30.044 29.700 0.061 0.000 0.857 26 E HN 0.635 nan 8.360 nan 0.000 0.505 27 R N 0.371 120.940 120.500 0.114 0.000 2.638 27 R HA 0.267 4.655 4.340 0.080 0.000 0.269 27 R C -0.203 176.212 176.300 0.191 0.000 1.393 27 R CA -0.416 55.780 56.100 0.160 0.000 1.531 27 R CB 0.300 30.695 30.300 0.160 0.000 1.327 27 R HN -0.239 nan 8.270 nan 0.000 0.709 28 Q N 0.922 120.822 119.800 0.166 0.000 2.260 28 Q HA 0.420 4.808 4.340 0.080 0.000 0.242 28 Q C -0.430 175.682 176.000 0.187 0.000 0.932 28 Q CA -0.157 55.749 55.803 0.172 0.000 0.891 28 Q CB 2.131 30.948 28.738 0.132 0.000 1.222 28 Q HN 0.376 nan 8.270 nan 0.000 0.453 29 S N 2.084 117.895 115.700 0.185 0.000 2.600 29 S HA 0.650 5.168 4.470 0.080 0.000 0.300 29 S C -2.344 172.252 174.600 -0.008 0.000 1.087 29 S CA -1.128 57.114 58.200 0.071 0.000 0.965 29 S CB 2.086 65.334 63.200 0.080 0.000 1.089 29 S HN 0.450 nan 8.310 nan 0.000 0.496 30 P HA 0.494 nan 4.420 nan 0.000 0.289 30 P C -0.948 176.166 177.300 -0.309 0.000 1.299 30 P CA -0.403 62.336 63.100 -0.602 0.000 0.766 30 P CB 0.565 31.768 31.700 -0.830 0.000 1.226 31 V N -4.483 115.235 119.914 -0.327 0.000 3.159 31 V HA 0.548 4.716 4.120 0.080 0.000 0.308 31 V C -0.933 175.089 176.094 -0.119 0.000 1.190 31 V CA -1.097 61.083 62.300 -0.200 0.000 1.037 31 V CB 1.458 33.080 31.823 -0.334 0.000 1.060 31 V HN 0.450 nan 8.190 nan 0.000 0.437 32 D N 0.824 121.155 120.400 -0.115 0.000 2.304 32 D HA 0.460 5.148 4.640 0.080 0.000 0.250 32 D C -0.413 175.795 176.300 -0.154 0.000 1.107 32 D CA -0.155 53.789 54.000 -0.094 0.000 0.885 32 D CB 1.024 41.773 40.800 -0.085 0.000 1.192 32 D HN 0.662 nan 8.370 nan 0.000 0.436 33 I N 3.544 124.003 120.570 -0.185 0.000 2.306 33 I HA 0.115 4.333 4.170 0.080 0.000 0.288 33 I C 0.105 176.015 176.117 -0.346 0.000 1.036 33 I CA -0.504 60.589 61.300 -0.344 0.000 1.221 33 I CB 0.972 38.630 38.000 -0.569 0.000 1.385 33 I HN 0.374 nan 8.210 nan 0.000 0.472 34 D N 5.803 126.055 120.400 -0.247 0.000 2.374 34 D HA 0.006 4.693 4.640 0.080 0.000 0.240 34 D C 1.496 177.684 176.300 -0.187 0.000 1.229 34 D CA -0.052 53.854 54.000 -0.156 0.000 0.895 34 D CB 1.223 41.983 40.800 -0.065 0.000 1.046 34 D HN 0.674 nan 8.370 nan 0.000 0.498 35 T N 1.377 115.781 114.554 -0.250 0.000 2.849 35 T HA -0.226 4.172 4.350 0.080 0.000 0.270 35 T C 1.358 175.960 174.700 -0.163 0.000 1.066 35 T CA 1.283 63.264 62.100 -0.199 0.000 1.130 35 T CB -0.390 68.376 68.868 -0.169 0.000 0.864 35 T HN 0.508 nan 8.240 nan 0.000 0.481 36 H N 0.229 119.314 119.070 0.025 0.000 2.512 36 H HA 0.196 4.800 4.556 0.080 0.000 0.279 36 H C 2.236 177.576 175.328 0.019 0.000 0.999 36 H CA 1.376 57.443 56.048 0.032 0.000 1.283 36 H CB 0.108 29.880 29.762 0.017 0.000 1.421 36 H HN 0.372 nan 8.280 nan 0.000 0.554 37 T N -0.243 114.364 114.554 0.088 0.000 3.037 37 T HA 0.254 4.652 4.350 0.080 0.000 0.252 37 T C 1.081 175.800 174.700 0.031 0.000 1.073 37 T CA 0.353 62.482 62.100 0.049 0.000 1.091 37 T CB 0.029 68.910 68.868 0.021 0.000 0.935 37 T HN 0.349 nan 8.240 nan 0.000 0.488 38 A N 2.233 125.065 122.820 0.021 0.000 2.492 38 A HA 0.374 4.741 4.320 0.080 0.000 0.254 38 A C 0.289 177.908 177.584 0.059 0.000 1.091 38 A CA 0.012 52.081 52.037 0.053 0.000 0.768 38 A CB 0.049 19.113 19.000 0.106 0.000 1.028 38 A HN 0.300 nan 8.150 nan 0.000 0.498 39 K N 2.521 122.948 120.400 0.045 0.000 2.159 39 K HA 0.327 4.695 4.320 0.080 0.000 0.266 39 K C -0.864 175.734 176.600 -0.004 0.000 0.975 39 K CA -0.638 55.666 56.287 0.029 0.000 0.865 39 K CB 0.732 33.245 32.500 0.022 0.000 1.087 39 K HN 0.682 nan 8.250 nan 0.000 0.446 40 Y N 3.150 123.378 120.300 -0.120 0.000 2.620 40 Y HA -0.004 4.593 4.550 0.079 0.000 0.330 40 Y C -0.462 175.378 175.900 -0.100 0.000 1.186 40 Y CA 0.255 58.252 58.100 -0.172 0.000 1.467 40 Y CB 0.559 38.921 38.460 -0.164 0.000 1.262 40 Y HN 0.533 nan 8.280 nan 0.000 0.550 41 D N 8.388 128.280 120.400 -0.847 0.000 2.461 41 D HA 0.299 4.987 4.640 0.080 0.000 0.240 41 D C -2.217 173.547 176.300 -0.893 0.000 1.094 41 D CA -2.421 51.180 54.000 -0.665 0.000 0.868 41 D CB 1.830 42.450 40.800 -0.302 0.000 1.062 41 D HN 0.359 nan 8.370 nan 0.000 0.530 42 P HA -0.095 nan 4.420 nan 0.000 0.222 42 P C 1.314 178.498 177.300 -0.193 0.000 1.147 42 P CA 0.593 63.449 63.100 -0.407 0.000 0.790 42 P CB 0.399 32.020 31.700 -0.133 0.000 0.780 43 S N -0.996 114.596 115.700 -0.180 0.000 2.423 43 S HA -0.034 4.484 4.470 0.080 0.000 0.231 43 S C 0.801 175.362 174.600 -0.065 0.000 1.014 43 S CA 0.210 58.356 58.200 -0.091 0.000 0.965 43 S CB -0.968 62.189 63.200 -0.071 0.000 0.785 43 S HN -0.007 nan 8.310 nan 0.000 0.495 44 L N 2.625 123.793 121.223 -0.091 0.000 2.534 44 L HA 0.155 4.543 4.340 0.080 0.000 0.271 44 L C 0.262 177.139 176.870 0.011 0.000 1.178 44 L CA -0.325 54.504 54.840 -0.018 0.000 0.907 44 L CB 0.317 42.367 42.059 -0.015 0.000 1.164 44 L HN 0.084 nan 8.230 nan 0.000 0.482 45 K N 4.535 124.954 120.400 0.031 0.000 2.102 45 K HA 0.339 4.707 4.320 0.080 0.000 0.244 45 K C -2.247 174.386 176.600 0.055 0.000 1.021 45 K CA -1.366 54.938 56.287 0.028 0.000 0.913 45 K CB 0.079 32.585 32.500 0.011 0.000 1.062 45 K HN 0.233 nan 8.250 nan 0.000 0.485 46 P HA -0.024 nan 4.420 nan 0.000 0.265 46 P C -0.720 176.599 177.300 0.031 0.000 1.193 46 P CA -0.057 63.071 63.100 0.046 0.000 0.765 46 P CB 0.423 32.133 31.700 0.017 0.000 0.823 47 L N 2.588 123.845 121.223 0.055 0.000 2.349 47 L HA 0.319 4.707 4.340 0.080 0.000 0.275 47 L C 0.131 176.948 176.870 -0.089 0.000 1.115 47 L CA 0.041 54.855 54.840 -0.043 0.000 0.820 47 L CB 0.616 42.643 42.059 -0.054 0.000 1.135 47 L HN 0.308 nan 8.230 nan 0.000 0.445 48 S N 4.215 119.832 115.700 -0.139 0.000 2.640 48 S HA 0.506 5.024 4.470 0.080 0.000 0.320 48 S C -0.859 173.608 174.600 -0.221 0.000 1.097 48 S CA -0.621 57.491 58.200 -0.146 0.000 1.092 48 S CB 1.088 64.223 63.200 -0.108 0.000 0.988 48 S HN 0.397 nan 8.310 nan 0.000 0.470 49 V N 5.210 124.961 119.914 -0.272 0.000 2.313 49 V HA 0.427 4.595 4.120 0.080 0.000 0.278 49 V C -0.113 175.739 176.094 -0.403 0.000 1.017 49 V CA -0.591 61.433 62.300 -0.460 0.000 0.823 49 V CB 1.188 32.661 31.823 -0.582 0.000 1.010 49 V HN 0.870 nan 8.190 nan 0.000 0.443 50 S N 4.970 120.497 115.700 -0.289 0.000 2.567 50 S HA 0.419 4.937 4.470 0.080 0.000 0.262 50 S C -0.090 174.559 174.600 0.082 0.000 1.237 50 S CA -0.377 57.760 58.200 -0.105 0.000 1.093 50 S CB 0.025 63.198 63.200 -0.045 0.000 1.095 50 S HN 0.648 nan 8.310 nan 0.000 0.489 51 Y N 1.725 122.007 120.300 -0.031 0.000 2.485 51 Y HA 0.091 4.690 4.550 0.082 0.000 0.260 51 Y C 1.891 177.785 175.900 -0.009 0.000 1.173 51 Y CA -1.524 56.560 58.100 -0.026 0.000 1.252 51 Y CB -0.437 38.002 38.460 -0.036 0.000 1.123 51 Y HN 0.573 nan 8.280 nan 0.000 0.524 52 D N -0.409 120.070 120.400 0.131 0.000 2.158 52 D HA -0.204 4.484 4.640 0.080 0.000 0.197 52 D C 0.816 177.158 176.300 0.070 0.000 0.995 52 D CA 1.225 55.270 54.000 0.075 0.000 0.846 52 D CB 0.006 40.830 40.800 0.039 0.000 0.941 52 D HN 0.256 nan 8.370 nan 0.000 0.456 53 Q N 0.386 120.232 119.800 0.078 0.000 2.204 53 Q HA 0.372 4.760 4.340 0.080 0.000 0.209 53 Q C 0.155 176.211 176.000 0.093 0.000 0.861 53 Q CA -0.221 55.624 55.803 0.069 0.000 0.971 53 Q CB 0.738 29.509 28.738 0.054 0.000 1.095 53 Q HN 0.347 nan 8.270 nan 0.000 0.486 54 A N 1.172 124.058 122.820 0.111 0.000 2.540 54 A HA 0.218 4.585 4.320 0.080 0.000 0.239 54 A C 0.086 177.820 177.584 0.250 0.000 1.061 54 A CA 0.535 52.667 52.037 0.158 0.000 0.758 54 A CB 0.183 19.234 19.000 0.084 0.000 0.991 54 A HN 0.119 nan 8.150 nan 0.000 0.502 55 T N 2.693 117.453 114.554 0.344 0.000 3.064 55 T HA 0.423 4.821 4.350 0.080 0.000 0.367 55 T C 0.266 175.042 174.700 0.127 0.000 1.202 55 T CA -0.032 62.192 62.100 0.208 0.000 1.133 55 T CB 0.295 69.238 68.868 0.125 0.000 1.074 55 T HN 0.937 nan 8.240 nan 0.000 0.519 56 S N 2.698 118.316 115.700 -0.137 0.000 2.593 56 S HA 0.542 5.060 4.470 0.080 0.000 0.269 56 S C 0.756 175.201 174.600 -0.258 0.000 1.334 56 S CA -0.735 57.075 58.200 -0.649 0.000 1.015 56 S CB 0.854 63.679 63.200 -0.625 0.000 0.912 56 S HN 0.598 nan 8.310 nan 0.000 0.541 57 L N -0.383 120.702 121.223 -0.229 0.000 2.966 57 L HA 0.479 4.866 4.340 0.080 0.000 0.262 57 L C 0.869 177.712 176.870 -0.044 0.000 1.068 57 L CA -0.132 54.651 54.840 -0.094 0.000 1.004 57 L CB 0.322 42.346 42.059 -0.059 0.000 1.629 57 L HN 0.731 nan 8.230 nan 0.000 0.542 58 R N 0.338 120.803 120.500 -0.059 0.000 2.692 58 R HA 0.569 4.957 4.340 0.080 0.000 0.269 58 R C -2.173 174.073 176.300 -0.090 0.000 1.030 58 R CA -0.549 55.536 56.100 -0.024 0.000 0.882 58 R CB 2.948 33.222 30.300 -0.044 0.000 1.250 58 R HN -0.006 nan 8.270 nan 0.000 0.465 59 I N 4.791 125.282 120.570 -0.131 0.000 2.533 59 I HA 0.450 4.668 4.170 0.080 0.000 0.290 59 I C -1.603 174.421 176.117 -0.154 0.000 1.056 59 I CA -1.036 60.116 61.300 -0.246 0.000 1.057 59 I CB 1.670 39.325 38.000 -0.576 0.000 1.240 59 I HN 0.641 nan 8.210 nan 0.000 0.423 60 L N 5.447 126.619 121.223 -0.086 0.000 2.410 60 L HA 0.630 5.017 4.340 0.080 0.000 0.270 60 L C -1.192 175.700 176.870 0.037 0.000 0.983 60 L CA -0.704 54.116 54.840 -0.034 0.000 0.822 60 L CB 1.791 43.831 42.059 -0.031 0.000 1.285 60 L HN 0.510 nan 8.230 nan 0.000 0.409 61 N N 2.859 121.585 118.700 0.044 0.000 2.402 61 N HA 0.089 4.877 4.740 0.080 0.000 0.252 61 N C -0.144 175.432 175.510 0.110 0.000 1.118 61 N CA -0.131 52.982 53.050 0.104 0.000 0.945 61 N CB 0.684 39.217 38.487 0.077 0.000 1.147 61 N HN 0.912 nan 8.380 nan 0.000 0.495 62 N N 2.920 121.710 118.700 0.150 0.000 2.251 62 N HA 0.165 4.953 4.740 0.080 0.000 0.217 62 N C 1.032 176.723 175.510 0.301 0.000 1.124 62 N CA 0.168 53.320 53.050 0.169 0.000 0.843 62 N CB 0.075 38.630 38.487 0.113 0.000 1.024 62 N HN 0.594 nan 8.380 nan 0.000 0.501 63 G N -0.981 107.985 108.800 0.278 0.000 2.234 63 G HA2 -0.311 3.696 3.960 0.080 0.000 0.260 63 G HA3 -0.311 3.696 3.960 0.080 0.000 0.260 63 G C 0.469 175.568 174.900 0.331 0.000 0.987 63 G CA 0.480 45.751 45.100 0.285 0.000 0.625 63 G HN 0.414 nan 8.290 nan 0.000 0.532 64 W N 0.068 121.519 121.300 0.251 0.000 3.127 64 W HA 0.726 5.409 4.660 0.039 0.000 0.248 64 W C 1.422 178.061 176.519 0.200 0.000 1.058 64 W CA 1.516 59.058 57.345 0.330 0.000 1.783 64 W CB 0.092 29.668 29.460 0.193 0.000 1.030 64 W HN 0.712 nan 8.180 nan 0.000 0.653 65 A N -0.260 122.743 122.820 0.305 0.000 3.005 65 A HA 0.708 5.075 4.320 0.080 0.000 0.282 65 A C -1.855 175.848 177.584 0.199 0.000 1.218 65 A CA -0.618 51.504 52.037 0.141 0.000 0.703 65 A CB -0.032 18.945 19.000 -0.038 0.000 1.387 65 A HN 0.195 nan 8.150 nan 0.000 0.592 66 F N 0.207 120.260 119.950 0.173 0.000 2.482 66 F HA 0.766 5.328 4.527 0.058 0.000 0.331 66 F C -0.879 174.924 175.800 0.004 0.000 1.115 66 F CA -1.459 56.556 58.000 0.025 0.000 0.955 66 F CB 1.001 39.945 39.000 -0.094 0.000 1.136 66 F HN 0.207 nan 8.300 nan 0.000 0.452 67 N N 3.005 121.741 118.700 0.060 0.000 2.424 67 N HA 0.328 5.116 4.740 0.080 0.000 0.271 67 N C -0.992 174.411 175.510 -0.179 0.000 0.985 67 N CA -0.641 52.369 53.050 -0.067 0.000 0.921 67 N CB 2.177 40.618 38.487 -0.077 0.000 1.149 67 N HN 0.548 nan 8.380 nan 0.000 0.492 68 V N 2.707 122.352 119.914 -0.448 0.000 2.397 68 V HA 0.064 4.232 4.120 0.080 0.000 0.262 68 V C 0.609 176.467 176.094 -0.394 0.000 1.047 68 V CA -0.271 61.663 62.300 -0.609 0.000 1.003 68 V CB -0.532 30.574 31.823 -1.196 0.000 1.037 68 V HN 0.506 nan 8.190 nan 0.000 0.480 69 E N 4.340 124.383 120.200 -0.262 0.000 2.277 69 E HA 0.608 5.006 4.350 0.080 0.000 0.274 69 E C -1.074 175.402 176.600 -0.205 0.000 1.022 69 E CA -0.365 55.971 56.400 -0.107 0.000 0.853 69 E CB 1.351 30.998 29.700 -0.087 0.000 1.086 69 E HN 0.492 nan 8.360 nan 0.000 0.397 70 F N 0.377 120.316 119.950 -0.018 0.000 2.598 70 F HA 0.190 4.765 4.527 0.080 0.000 0.327 70 F C 0.105 175.925 175.800 0.033 0.000 1.057 70 F CA -1.190 56.822 58.000 0.021 0.000 0.957 70 F CB 1.257 40.269 39.000 0.020 0.000 1.278 70 F HN 0.340 nan 8.300 nan 0.000 0.484 71 D N 0.822 121.360 120.400 0.229 0.000 2.339 71 D HA 0.131 4.819 4.640 0.080 0.000 0.241 71 D C -0.120 176.294 176.300 0.190 0.000 1.183 71 D CA -0.295 53.801 54.000 0.159 0.000 0.859 71 D CB 0.381 41.247 40.800 0.111 0.000 1.067 71 D HN 0.494 nan 8.370 nan 0.000 0.484 72 D N 1.363 121.891 120.400 0.213 0.000 2.463 72 D HA -0.050 4.637 4.640 0.080 0.000 0.224 72 D C 0.904 177.369 176.300 0.274 0.000 1.174 72 D CA -0.144 54.012 54.000 0.259 0.000 0.829 72 D CB -0.320 40.748 40.800 0.446 0.000 0.993 72 D HN 0.239 nan 8.370 nan 0.000 0.497 73 S N -1.322 114.491 115.700 0.188 0.000 2.561 73 S HA -0.029 4.489 4.470 0.080 0.000 0.225 73 S C 0.777 175.453 174.600 0.126 0.000 0.977 73 S CA -0.015 58.281 58.200 0.160 0.000 0.926 73 S CB -0.014 63.250 63.200 0.106 0.000 0.769 73 S HN 0.371 nan 8.310 nan 0.000 0.533 74 Q N -0.122 119.741 119.800 0.106 0.000 2.456 74 Q HA 0.343 4.730 4.340 0.080 0.000 0.284 74 Q C -2.140 173.881 176.000 0.034 0.000 1.061 74 Q CA -0.712 55.129 55.803 0.064 0.000 0.799 74 Q CB 1.709 30.480 28.738 0.054 0.000 1.445 74 Q HN 0.108 nan 8.270 nan 0.000 0.411 75 D N 1.764 122.167 120.400 0.005 0.000 2.455 75 D HA 0.117 4.805 4.640 0.080 0.000 0.234 75 D C -0.208 176.091 176.300 -0.002 0.000 1.224 75 D CA 0.681 54.666 54.000 -0.026 0.000 0.999 75 D CB 0.463 41.241 40.800 -0.038 0.000 1.072 75 D HN 0.340 nan 8.370 nan 0.000 0.514 76 K N 1.090 121.497 120.400 0.012 0.000 3.334 76 K HA 0.426 4.794 4.320 0.080 0.000 0.249 76 K C 0.266 176.897 176.600 0.052 0.000 1.231 76 K CA -0.522 55.787 56.287 0.037 0.000 1.266 76 K CB 0.126 32.661 32.500 0.060 0.000 2.012 76 K HN 0.151 nan 8.250 nan 0.000 0.440 77 A N 2.793 125.649 122.820 0.061 0.000 2.395 77 A HA 0.382 4.749 4.320 0.080 0.000 0.286 77 A C -0.102 177.577 177.584 0.159 0.000 1.193 77 A CA -0.262 51.854 52.037 0.132 0.000 0.852 77 A CB -0.641 18.314 19.000 -0.075 0.000 1.118 77 A HN 0.246 nan 8.150 nan 0.000 0.524 78 V N 1.267 121.284 119.914 0.171 0.000 2.962 78 V HA 0.840 5.008 4.120 0.080 0.000 0.313 78 V C -0.873 175.225 176.094 0.007 0.000 1.099 78 V CA -1.120 61.234 62.300 0.091 0.000 0.971 78 V CB 1.700 33.517 31.823 -0.010 0.000 1.028 78 V HN 0.796 nan 8.190 nan 0.000 0.430 79 L N 3.272 124.442 121.223 -0.088 0.000 2.313 79 L HA 0.826 5.214 4.340 0.080 0.000 0.283 79 L C -0.239 176.526 176.870 -0.176 0.000 1.013 79 L CA 0.162 54.833 54.840 -0.283 0.000 0.816 79 L CB 1.257 42.905 42.059 -0.685 0.000 1.236 79 L HN 0.974 nan 8.230 nan 0.000 0.419 80 K N 2.796 123.092 120.400 -0.174 0.000 2.430 80 K HA 0.880 5.248 4.320 0.080 0.000 0.268 80 K C -0.291 176.230 176.600 -0.131 0.000 1.043 80 K CA -0.660 55.564 56.287 -0.105 0.000 0.899 80 K CB 1.566 34.028 32.500 -0.065 0.000 1.472 80 K HN 0.877 nan 8.250 nan 0.000 0.451 81 G N -0.084 108.666 108.800 -0.084 0.000 2.645 81 G HA2 0.075 4.083 3.960 0.080 0.000 0.239 81 G HA3 0.075 4.083 3.960 0.080 0.000 0.239 81 G C 0.530 175.377 174.900 -0.089 0.000 1.331 81 G CA 0.068 45.127 45.100 -0.069 0.000 0.890 81 G HN 1.330 nan 8.290 nan 0.000 0.572 82 G N -0.733 108.051 108.800 -0.026 0.000 2.622 82 G HA2 -0.107 3.901 3.960 0.080 0.000 0.307 82 G HA3 -0.107 3.901 3.960 0.080 0.000 0.307 82 G C -0.269 174.648 174.900 0.028 0.000 1.226 82 G CA 1.885 47.012 45.100 0.045 0.000 0.997 82 G HN 1.537 nan 8.290 nan 0.000 0.551 83 P HA 0.228 nan 4.420 nan 0.000 0.240 83 P C 0.881 178.151 177.300 -0.050 0.000 1.190 83 P CA 0.413 63.509 63.100 -0.006 0.000 0.781 83 P CB 0.055 31.760 31.700 0.008 0.000 0.931 84 L N 0.876 122.034 121.223 -0.108 0.000 2.371 84 L HA 0.274 4.662 4.340 0.080 0.000 0.272 84 L C 0.383 177.264 176.870 0.019 0.000 1.124 84 L CA -0.038 54.748 54.840 -0.089 0.000 0.816 84 L CB 0.273 42.185 42.059 -0.245 0.000 1.129 84 L HN -0.202 nan 8.230 nan 0.000 0.448 85 D N 2.643 123.106 120.400 0.104 0.000 2.425 85 D HA 0.537 5.225 4.640 0.080 0.000 0.240 85 D C 0.427 176.781 176.300 0.091 0.000 1.080 85 D CA 0.309 54.352 54.000 0.071 0.000 0.836 85 D CB 1.976 42.805 40.800 0.048 0.000 1.125 85 D HN 0.772 nan 8.370 nan 0.000 0.525 86 G N 2.207 111.025 108.800 0.030 0.000 2.587 86 G HA2 -0.162 3.845 3.960 0.080 0.000 0.212 86 G HA3 -0.162 3.845 3.960 0.080 0.000 0.212 86 G C -0.600 174.302 174.900 0.002 0.000 1.327 86 G CA -0.793 44.288 45.100 -0.031 0.000 0.898 86 G HN 0.446 nan 8.290 nan 0.000 0.551 87 T N 0.731 115.220 114.554 -0.108 0.000 2.797 87 T HA 0.631 5.029 4.350 0.080 0.000 0.279 87 T C -1.184 173.384 174.700 -0.220 0.000 0.991 87 T CA -0.045 62.001 62.100 -0.090 0.000 0.979 87 T CB 1.288 70.078 68.868 -0.130 0.000 0.943 87 T HN 0.507 nan 8.240 nan 0.000 0.444 88 Y N 1.690 121.875 120.300 -0.193 0.000 2.341 88 Y HA 0.517 5.114 4.550 0.078 0.000 0.338 88 Y C 0.556 176.333 175.900 -0.205 0.000 0.965 88 Y CA -1.111 56.868 58.100 -0.201 0.000 1.108 88 Y CB 1.338 39.710 38.460 -0.147 0.000 1.180 88 Y HN 0.413 nan 8.280 nan 0.000 0.458 89 R N 3.325 123.631 120.500 -0.322 0.000 2.312 89 R HA 0.445 4.833 4.340 0.080 0.000 0.311 89 R C -1.057 175.159 176.300 -0.141 0.000 1.004 89 R CA -1.032 54.868 56.100 -0.334 0.000 0.902 89 R CB 0.720 30.570 30.300 -0.750 0.000 1.073 89 R HN 0.714 nan 8.270 nan 0.000 0.457 90 L N 5.924 127.140 121.223 -0.012 0.000 2.513 90 L HA 0.080 4.467 4.340 0.080 0.000 0.272 90 L C 0.419 177.231 176.870 -0.097 0.000 1.187 90 L CA 0.879 55.561 54.840 -0.263 0.000 0.895 90 L CB 0.640 42.407 42.059 -0.487 0.000 1.147 90 L HN 0.877 nan 8.230 nan 0.000 0.483 91 I N 2.520 123.091 120.570 0.001 0.000 3.718 91 I HA 0.188 4.405 4.170 0.080 0.000 0.297 91 I C -0.331 175.868 176.117 0.137 0.000 1.220 91 I CA 0.081 61.478 61.300 0.160 0.000 1.381 91 I CB 0.287 38.425 38.000 0.230 0.000 1.238 91 I HN 0.901 nan 8.210 nan 0.000 0.448 92 Q N 0.558 120.402 119.800 0.073 0.000 2.702 92 Q HA 0.379 4.767 4.340 0.080 0.000 0.289 92 Q C -1.343 174.753 176.000 0.159 0.000 0.923 92 Q CA -0.800 55.090 55.803 0.144 0.000 0.787 92 Q CB 1.285 30.038 28.738 0.026 0.000 1.476 92 Q HN 0.159 nan 8.270 nan 0.000 0.402 93 F N -0.989 119.052 119.950 0.152 0.000 2.588 93 F HA 0.926 5.505 4.527 0.087 0.000 0.310 93 F C -1.065 174.726 175.800 -0.015 0.000 1.082 93 F CA -0.563 57.437 58.000 0.000 0.000 0.929 93 F CB 1.924 40.896 39.000 -0.046 0.000 1.254 93 F HN 0.899 nan 8.300 nan 0.000 0.455 94 H N -0.206 118.913 119.070 0.082 0.000 2.933 94 H HA 0.634 5.241 4.556 0.086 0.000 0.310 94 H C -2.233 172.861 175.328 -0.389 0.000 1.351 94 H CA -1.160 54.780 56.048 -0.179 0.000 1.137 94 H CB 1.703 31.351 29.762 -0.189 0.000 1.853 94 H HN 0.640 nan 8.280 nan 0.000 0.539 95 F N 0.018 119.854 119.950 -0.190 0.000 2.598 95 F HA 0.471 5.041 4.527 0.072 0.000 0.327 95 F C 0.326 176.059 175.800 -0.112 0.000 1.057 95 F CA -0.643 57.357 58.000 -0.001 0.000 0.957 95 F CB 1.727 40.923 39.000 0.325 0.000 1.278 95 F HN 0.406 nan 8.300 nan 0.000 0.484 96 H N 0.018 119.362 119.070 0.457 0.000 2.572 96 H HA 0.400 5.006 4.556 0.082 0.000 0.359 96 H C -1.467 174.167 175.328 0.510 0.000 1.134 96 H CA -0.949 55.292 56.048 0.322 0.000 1.187 96 H CB 2.098 32.006 29.762 0.243 0.000 1.597 96 H HN 0.821 nan 8.280 nan 0.000 0.524 97 W N 1.129 122.673 121.300 0.407 0.000 3.075 97 W HA 0.670 5.367 4.660 0.062 0.000 0.334 97 W C -0.771 175.937 176.519 0.315 0.000 1.243 97 W CA -1.328 56.204 57.345 0.312 0.000 1.170 97 W CB 0.585 30.246 29.460 0.334 0.000 1.452 97 W HN 0.714 nan 8.180 nan 0.000 0.572 98 G N -0.141 108.912 108.800 0.421 0.000 2.613 98 G HA2 0.423 4.431 3.960 0.080 0.000 0.303 98 G HA3 0.423 4.431 3.960 0.080 0.000 0.303 98 G C 0.253 175.367 174.900 0.356 0.000 1.312 98 G CA -0.415 44.895 45.100 0.351 0.000 1.036 98 G HN 0.924 nan 8.290 nan 0.000 0.513 99 S N -1.561 114.306 115.700 0.278 0.000 2.501 99 S HA 0.307 4.824 4.470 0.080 0.000 0.220 99 S C 0.635 175.334 174.600 0.166 0.000 0.997 99 S CA 0.015 58.347 58.200 0.220 0.000 0.919 99 S CB -0.279 63.030 63.200 0.183 0.000 0.778 99 S HN 0.309 nan 8.310 nan 0.000 0.523 100 L N 0.767 122.080 121.223 0.150 0.000 2.376 100 L HA 0.482 4.869 4.340 0.080 0.000 0.258 100 L C -0.161 176.755 176.870 0.077 0.000 1.013 100 L CA -0.943 53.954 54.840 0.096 0.000 0.822 100 L CB 1.622 43.727 42.059 0.077 0.000 1.388 100 L HN -0.167 nan 8.230 nan 0.000 0.413 101 D N 1.280 121.708 120.400 0.047 0.000 2.263 101 D HA -0.092 4.596 4.640 0.080 0.000 0.208 101 D C 1.707 178.009 176.300 0.003 0.000 0.971 101 D CA 1.266 55.284 54.000 0.030 0.000 0.867 101 D CB 0.072 40.881 40.800 0.014 0.000 0.929 101 D HN 0.836 nan 8.370 nan 0.000 0.492 102 G N 0.053 108.847 108.800 -0.009 0.000 2.848 102 G HA2 -0.031 3.977 3.960 0.080 0.000 0.208 102 G HA3 -0.031 3.977 3.960 0.080 0.000 0.208 102 G C 0.507 175.350 174.900 -0.095 0.000 1.152 102 G CA 0.040 45.110 45.100 -0.051 0.000 0.789 102 G HN 0.374 nan 8.290 nan 0.000 0.531 103 Q N -3.545 116.199 119.800 -0.093 0.000 2.630 103 Q HA 0.589 4.977 4.340 0.080 0.000 0.295 103 Q C 0.096 175.936 176.000 -0.267 0.000 0.944 103 Q CA -0.493 55.158 55.803 -0.254 0.000 0.766 103 Q CB 1.366 29.992 28.738 -0.187 0.000 1.471 103 Q HN 0.405 nan 8.270 nan 0.000 0.416 104 G N 0.506 108.888 108.800 -0.698 0.000 3.211 104 G HA2 -0.167 3.840 3.960 0.080 0.000 0.202 104 G HA3 -0.167 3.840 3.960 0.080 0.000 0.202 104 G C 0.080 174.814 174.900 -0.276 0.000 1.035 104 G CA 0.092 44.945 45.100 -0.411 0.000 0.846 104 G HN 1.156 nan 8.290 nan 0.000 0.464 105 S N 0.487 116.085 115.700 -0.170 0.000 2.603 105 S HA 0.595 5.113 4.470 0.080 0.000 0.268 105 S C 0.842 175.473 174.600 0.051 0.000 1.317 105 S CA 0.641 58.921 58.200 0.133 0.000 1.012 105 S CB 2.024 65.470 63.200 0.410 0.000 0.926 105 S HN 0.377 nan 8.310 nan 0.000 0.539 106 E N 0.561 120.893 120.200 0.221 0.000 2.099 106 E HA 0.046 4.443 4.350 0.080 0.000 0.191 106 E C -0.088 176.548 176.600 0.061 0.000 0.962 106 E CA 0.462 56.954 56.400 0.153 0.000 0.826 106 E CB -0.138 29.605 29.700 0.072 0.000 0.788 106 E HN 0.768 nan 8.360 nan 0.000 0.461 107 H N 0.613 119.826 119.070 0.237 0.000 2.551 107 H HA 0.170 4.773 4.556 0.079 0.000 0.358 107 H C 0.005 175.517 175.328 0.308 0.000 1.151 107 H CA 0.374 56.561 56.048 0.233 0.000 1.374 107 H CB 1.062 30.990 29.762 0.277 0.000 1.473 107 H HN -0.003 nan 8.280 nan 0.000 0.574 108 T N -1.038 113.656 114.554 0.235 0.000 2.907 108 T HA 0.586 4.984 4.350 0.080 0.000 0.292 108 T C -0.891 173.787 174.700 -0.037 0.000 1.043 108 T CA -1.020 61.102 62.100 0.036 0.000 1.003 108 T CB 1.229 70.068 68.868 -0.048 0.000 1.084 108 T HN 0.267 nan 8.240 nan 0.000 0.483 109 V N 2.471 122.290 119.914 -0.158 0.000 2.350 109 V HA 0.353 4.521 4.120 0.080 0.000 0.285 109 V C -0.442 175.551 176.094 -0.169 0.000 1.014 109 V CA -0.609 61.573 62.300 -0.197 0.000 0.831 109 V CB 0.633 32.365 31.823 -0.151 0.000 1.000 109 V HN 1.114 nan 8.190 nan 0.000 0.433 110 D N 4.919 125.226 120.400 -0.154 0.000 2.689 110 D HA -0.172 4.515 4.640 0.080 0.000 0.237 110 D C 1.033 177.280 176.300 -0.089 0.000 1.148 110 D CA 0.859 54.804 54.000 -0.092 0.000 0.656 110 D CB -0.452 40.316 40.800 -0.053 0.000 1.050 110 D HN 0.808 nan 8.370 nan 0.000 0.426 111 K N -2.679 117.661 120.400 -0.099 0.000 3.547 111 K HA -0.264 4.104 4.320 0.080 0.000 0.309 111 K C 0.570 177.090 176.600 -0.134 0.000 1.324 111 K CA 1.380 57.611 56.287 -0.094 0.000 0.988 111 K CB -1.396 31.064 32.500 -0.067 0.000 1.261 111 K HN 0.624 nan 8.250 nan 0.000 0.444 112 K N 2.355 122.642 120.400 -0.187 0.000 2.322 112 K HA 0.140 4.507 4.320 0.080 0.000 0.283 112 K C -0.497 175.891 176.600 -0.354 0.000 1.042 112 K CA 0.069 56.184 56.287 -0.286 0.000 0.958 112 K CB 0.510 32.783 32.500 -0.378 0.000 0.984 112 K HN -0.020 nan 8.250 nan 0.000 0.473 113 K N 3.563 123.756 120.400 -0.344 0.000 2.185 113 K HA 0.190 4.557 4.320 0.080 0.000 0.269 113 K C -0.951 175.427 176.600 -0.371 0.000 0.987 113 K CA -0.627 55.470 56.287 -0.317 0.000 0.865 113 K CB 0.913 33.225 32.500 -0.312 0.000 1.090 113 K HN 0.387 nan 8.250 nan 0.000 0.450 114 Y N 0.177 120.368 120.300 -0.181 0.000 2.392 114 Y HA 0.153 4.750 4.550 0.079 0.000 0.323 114 Y C 1.450 177.329 175.900 -0.036 0.000 1.291 114 Y CA -0.002 58.045 58.100 -0.089 0.000 1.345 114 Y CB 1.108 39.563 38.460 -0.007 0.000 1.320 114 Y HN 0.750 nan 8.280 nan 0.000 0.518 115 A N 1.076 124.017 122.820 0.203 0.000 2.019 115 A HA 0.330 4.698 4.320 0.080 0.000 0.219 115 A C 0.780 178.489 177.584 0.208 0.000 1.164 115 A CA 1.668 53.787 52.037 0.137 0.000 0.644 115 A CB -0.555 18.510 19.000 0.107 0.000 0.805 115 A HN 0.785 nan 8.150 nan 0.000 0.449 116 A N -1.883 121.112 122.820 0.293 0.000 2.540 116 A HA 0.652 5.020 4.320 0.080 0.000 0.291 116 A C -1.069 176.763 177.584 0.413 0.000 1.083 116 A CA -0.163 52.106 52.037 0.388 0.000 0.650 116 A CB 0.602 19.863 19.000 0.435 0.000 1.292 116 A HN 0.226 nan 8.150 nan 0.000 0.435 117 E N 0.005 120.458 120.200 0.422 0.000 2.291 117 E HA 0.493 4.891 4.350 0.080 0.000 0.276 117 E C -1.991 174.661 176.600 0.087 0.000 0.896 117 E CA -0.626 55.925 56.400 0.252 0.000 0.774 117 E CB 1.679 31.510 29.700 0.220 0.000 1.227 117 E HN 0.822 nan 8.360 nan 0.000 0.413 118 L N 4.622 125.832 121.223 -0.022 0.000 2.312 118 L HA 0.418 4.806 4.340 0.080 0.000 0.281 118 L C -1.405 175.356 176.870 -0.182 0.000 1.070 118 L CA 0.003 54.620 54.840 -0.371 0.000 0.805 118 L CB 0.907 42.746 42.059 -0.365 0.000 1.174 118 L HN 0.626 nan 8.230 nan 0.000 0.434 119 H N 5.625 124.489 119.070 -0.343 0.000 2.762 119 H HA 0.414 5.017 4.556 0.078 0.000 0.310 119 H C -1.030 174.178 175.328 -0.200 0.000 1.004 119 H CA -0.830 55.101 56.048 -0.196 0.000 1.267 119 H CB 1.232 30.878 29.762 -0.193 0.000 1.437 119 H HN 0.498 nan 8.280 nan 0.000 0.498 120 L N 4.788 126.046 121.223 0.058 0.000 2.268 120 L HA 0.203 4.591 4.340 0.080 0.000 0.289 120 L C -0.297 176.543 176.870 -0.049 0.000 1.064 120 L CA -0.593 54.262 54.840 0.026 0.000 0.824 120 L CB 0.769 42.892 42.059 0.106 0.000 1.202 120 L HN 0.360 nan 8.230 nan 0.000 0.433 121 V N 2.851 122.709 119.914 -0.094 0.000 2.461 121 V HA 0.291 4.458 4.120 0.080 0.000 0.275 121 V C -0.345 175.663 176.094 -0.143 0.000 1.047 121 V CA -0.556 61.738 62.300 -0.009 0.000 0.955 121 V CB 0.605 32.514 31.823 0.143 0.000 0.988 121 V HN 0.617 nan 8.190 nan 0.000 0.471 122 H N 3.338 122.501 119.070 0.155 0.000 2.768 122 H HA 0.625 5.230 4.556 0.082 0.000 0.371 122 H C -0.743 174.808 175.328 0.373 0.000 1.151 122 H CA -0.728 55.435 56.048 0.193 0.000 1.165 122 H CB 1.479 31.303 29.762 0.102 0.000 1.722 122 H HN 0.788 nan 8.280 nan 0.000 0.543 123 W N 1.155 122.672 121.300 0.362 0.000 2.666 123 W HA 0.429 5.137 4.660 0.079 0.000 0.334 123 W C -0.531 175.998 176.519 0.015 0.000 1.051 123 W CA -0.940 56.555 57.345 0.250 0.000 1.224 123 W CB 0.826 30.431 29.460 0.242 0.000 1.405 123 W HN 0.467 nan 8.180 nan 0.000 0.513 124 N N 3.196 121.845 118.700 -0.085 0.000 2.434 124 N HA -0.031 4.756 4.740 0.080 0.000 0.268 124 N C 0.643 176.010 175.510 -0.239 0.000 1.256 124 N CA 0.629 53.262 53.050 -0.695 0.000 0.914 124 N CB 0.823 38.971 38.487 -0.565 0.000 1.088 124 N HN 0.539 nan 8.380 nan 0.000 0.478 128 Y N 1.570 121.913 120.300 0.071 0.000 2.468 128 Y HA 0.382 4.979 4.550 0.079 0.000 0.268 128 Y C 1.778 177.734 175.900 0.093 0.000 1.177 128 Y CA 0.398 58.539 58.100 0.067 0.000 1.265 128 Y CB 1.002 39.484 38.460 0.036 0.000 1.103 128 Y HN 0.451 nan 8.280 nan 0.000 0.522 129 G N 0.778 109.754 108.800 0.293 0.000 2.779 129 G HA2 -0.372 3.636 3.960 0.080 0.000 0.230 129 G HA3 -0.372 3.636 3.960 0.080 0.000 0.230 129 G C 0.013 174.980 174.900 0.112 0.000 1.243 129 G CA 0.847 46.084 45.100 0.229 0.000 0.769 129 G HN 0.520 nan 8.290 nan 0.000 0.516 130 D N -2.090 118.196 120.400 -0.191 0.000 2.596 130 D HA 0.578 5.266 4.640 0.080 0.000 0.262 130 D C 0.570 176.349 176.300 -0.870 0.000 1.210 130 D CA -0.281 53.259 54.000 -0.766 0.000 0.873 130 D CB 0.044 40.629 40.800 -0.360 0.000 1.408 130 D HN 0.259 nan 8.370 nan 0.000 0.441 131 F N 0.881 120.073 119.950 -1.264 0.000 2.134 131 F HA 0.084 4.662 4.527 0.084 0.000 0.299 131 F C 2.165 177.745 175.800 -0.367 0.000 1.097 131 F CA 2.348 59.864 58.000 -0.807 0.000 1.264 131 F CB -0.409 38.181 39.000 -0.683 0.000 1.001 131 F HN 0.520 nan 8.300 nan 0.000 0.479 132 G N 0.412 109.094 108.800 -0.197 0.000 2.442 132 G HA2 -0.240 3.768 3.960 0.080 0.000 0.219 132 G HA3 -0.240 3.768 3.960 0.080 0.000 0.219 132 G C 1.747 176.500 174.900 -0.246 0.000 1.141 132 G CA 0.771 45.762 45.100 -0.182 0.000 0.763 132 G HN 0.211 nan 8.290 nan 0.000 0.554 133 K N 0.703 120.969 120.400 -0.223 0.000 2.137 133 K HA 0.215 4.583 4.320 0.080 0.000 0.202 133 K C 2.866 179.295 176.600 -0.284 0.000 1.052 133 K CA 0.913 57.084 56.287 -0.193 0.000 0.961 133 K CB -0.569 31.875 32.500 -0.093 0.000 0.741 133 K HN 0.247 nan 8.250 nan 0.000 0.452 134 A N 1.733 124.398 122.820 -0.259 0.000 1.902 134 A HA -0.136 4.231 4.320 0.080 0.000 0.217 134 A C 2.266 179.638 177.584 -0.354 0.000 1.181 134 A CA 1.984 53.879 52.037 -0.235 0.000 0.623 134 A CB -0.873 18.146 19.000 0.033 0.000 0.818 134 A HN 0.155 nan 8.150 nan 0.000 0.443 135 V N -2.477 117.156 119.914 -0.469 0.000 3.078 135 V HA -0.177 3.990 4.120 0.080 0.000 0.265 135 V C 1.516 177.444 176.094 -0.277 0.000 1.122 135 V CA 1.950 64.005 62.300 -0.409 0.000 1.141 135 V CB -1.093 30.414 31.823 -0.527 0.000 0.735 135 V HN 0.647 nan 8.190 nan 0.000 0.498 136 Q N -0.007 119.622 119.800 -0.287 0.000 2.360 136 Q HA 0.210 4.597 4.340 0.080 0.000 0.202 136 Q C -0.058 175.792 176.000 -0.250 0.000 0.915 136 Q CA 0.035 55.703 55.803 -0.224 0.000 0.943 136 Q CB 0.315 28.933 28.738 -0.201 0.000 1.064 136 Q HN 0.650 nan 8.270 nan 0.000 0.511 137 Q N 0.447 120.048 119.800 -0.332 0.000 2.309 137 Q HA 0.208 4.596 4.340 0.080 0.000 0.264 137 Q C -1.905 174.003 176.000 -0.153 0.000 1.008 137 Q CA -2.339 53.260 55.803 -0.340 0.000 0.853 137 Q CB 1.223 29.486 28.738 -0.791 0.000 1.314 137 Q HN -0.094 nan 8.270 nan 0.000 0.448 138 P HA -0.153 nan 4.420 nan 0.000 0.220 138 P C 0.091 177.414 177.300 0.038 0.000 1.148 138 P CA 1.400 64.498 63.100 -0.003 0.000 0.803 138 P CB 0.387 32.098 31.700 0.019 0.000 0.782 139 D N -1.389 119.066 120.400 0.093 0.000 2.670 139 D HA 0.153 4.840 4.640 0.080 0.000 0.255 139 D C 1.553 178.037 176.300 0.308 0.000 1.286 139 D CA -0.527 53.588 54.000 0.191 0.000 0.830 139 D CB -0.904 40.029 40.800 0.221 0.000 1.065 139 D HN 0.021 nan 8.370 nan 0.000 0.486 140 G N 0.186 109.084 108.800 0.163 0.000 2.421 140 G HA2 0.097 4.105 3.960 0.080 0.000 0.217 140 G HA3 0.097 4.105 3.960 0.080 0.000 0.217 140 G C 0.642 175.707 174.900 0.275 0.000 1.143 140 G CA 0.261 45.467 45.100 0.176 0.000 0.784 140 G HN 0.292 nan 8.290 nan 0.000 0.541 141 L N -0.155 121.202 121.223 0.223 0.000 2.341 141 L HA 0.730 5.118 4.340 0.080 0.000 0.267 141 L C -0.701 176.225 176.870 0.095 0.000 1.009 141 L CA -1.074 53.899 54.840 0.222 0.000 0.819 141 L CB 2.433 44.512 42.059 0.033 0.000 1.323 141 L HN 0.036 nan 8.230 nan 0.000 0.425 142 A N 2.323 125.139 122.820 -0.006 0.000 2.457 142 A HA 0.645 5.012 4.320 0.080 0.000 0.283 142 A C -1.059 176.372 177.584 -0.256 0.000 1.166 142 A CA -0.379 51.427 52.037 -0.385 0.000 0.740 142 A CB 1.188 19.618 19.000 -0.950 0.000 1.181 142 A HN 0.320 nan 8.150 nan 0.000 0.446 143 V N 3.177 122.805 119.914 -0.476 0.000 2.394 143 V HA 0.382 4.550 4.120 0.080 0.000 0.282 143 V C -0.195 175.729 176.094 -0.284 0.000 1.031 143 V CA -0.526 61.508 62.300 -0.443 0.000 0.881 143 V CB 1.323 32.505 31.823 -1.069 0.000 0.982 143 V HN 0.788 nan 8.190 nan 0.000 0.451 144 L N 5.264 126.468 121.223 -0.032 0.000 2.265 144 L HA 0.776 5.163 4.340 0.080 0.000 0.288 144 L C 0.562 177.500 176.870 0.114 0.000 1.058 144 L CA 0.418 55.263 54.840 0.009 0.000 0.809 144 L CB 0.811 42.895 42.059 0.043 0.000 1.179 144 L HN 0.703 nan 8.230 nan 0.000 0.429 145 G N 6.369 115.261 108.800 0.153 0.000 2.343 145 G HA2 0.641 4.649 3.960 0.080 0.000 0.319 145 G HA3 0.641 4.649 3.960 0.080 0.000 0.319 145 G C -0.938 173.921 174.900 -0.067 0.000 1.126 145 G CA -0.446 44.768 45.100 0.190 0.000 0.889 145 G HN 0.601 nan 8.290 nan 0.000 0.457 146 I N 1.707 122.216 120.570 -0.103 0.000 2.478 146 I HA 0.283 4.500 4.170 0.080 0.000 0.287 146 I C -0.834 175.190 176.117 -0.155 0.000 1.042 146 I CA -0.631 60.581 61.300 -0.147 0.000 1.067 146 I CB 2.018 39.997 38.000 -0.035 0.000 1.233 146 I HN 0.249 nan 8.210 nan 0.000 0.431 147 F N 5.985 125.897 119.950 -0.063 0.000 2.418 147 F HA 0.385 4.960 4.527 0.079 0.000 0.341 147 F C -0.015 175.698 175.800 -0.146 0.000 1.120 147 F CA -0.274 57.596 58.000 -0.217 0.000 1.232 147 F CB 0.593 39.084 39.000 -0.848 0.000 1.175 147 F HN 0.161 nan 8.300 nan 0.000 0.569 148 L N 3.112 124.451 121.223 0.194 0.000 2.362 148 L HA 0.474 4.862 4.340 0.080 0.000 0.275 148 L C -0.399 176.594 176.870 0.205 0.000 0.998 148 L CA -0.735 54.207 54.840 0.170 0.000 0.820 148 L CB 1.858 44.034 42.059 0.196 0.000 1.270 148 L HN 0.611 nan 8.230 nan 0.000 0.415 149 K N 1.645 122.145 120.400 0.167 0.000 2.340 149 K HA 0.833 5.201 4.320 0.080 0.000 0.244 149 K C -1.274 175.376 176.600 0.083 0.000 0.973 149 K CA -0.939 55.462 56.287 0.189 0.000 0.828 149 K CB 2.054 34.697 32.500 0.239 0.000 1.226 149 K HN 0.159 nan 8.250 nan 0.000 0.437 150 V N 1.556 121.502 119.914 0.055 0.000 2.432 150 V HA 0.518 4.685 4.120 0.080 0.000 0.275 150 V C 0.502 176.604 176.094 0.013 0.000 1.043 150 V CA 0.675 62.982 62.300 0.011 0.000 0.925 150 V CB 0.355 32.175 31.823 -0.004 0.000 0.985 150 V HN 1.106 nan 8.190 nan 0.000 0.466 151 G N 3.584 112.385 108.800 0.002 0.000 3.074 151 G HA2 0.189 4.196 3.960 0.080 0.000 0.127 151 G HA3 0.189 4.196 3.960 0.080 0.000 0.127 151 G C -0.276 174.623 174.900 -0.003 0.000 1.216 151 G CA -0.114 44.989 45.100 0.005 0.000 1.390 151 G HN 0.547 nan 8.290 nan 0.000 0.676 152 S N 0.942 116.643 115.700 0.003 0.000 2.580 152 S HA 0.608 5.125 4.470 0.080 0.000 0.274 152 S C 0.681 175.279 174.600 -0.003 0.000 1.329 152 S CA 0.207 58.407 58.200 0.001 0.000 1.036 152 S CB 1.302 64.506 63.200 0.006 0.000 0.919 152 S HN 1.179 nan 8.310 nan 0.000 0.515 153 A N 1.902 124.719 122.820 -0.006 0.000 2.425 153 A HA 0.432 4.800 4.320 0.080 0.000 0.242 153 A C 0.186 177.775 177.584 0.009 0.000 1.077 153 A CA -0.181 51.851 52.037 -0.009 0.000 0.781 153 A CB 0.067 19.062 19.000 -0.009 0.000 1.020 153 A HN 0.572 nan 8.150 nan 0.000 0.494 154 K N 2.190 122.600 120.400 0.016 0.000 2.292 154 K HA 0.458 4.825 4.320 0.080 0.000 0.270 154 K C -2.299 174.339 176.600 0.064 0.000 1.062 154 K CA -2.243 54.071 56.287 0.045 0.000 0.916 154 K CB 1.116 33.654 32.500 0.064 0.000 1.166 154 K HN 0.275 nan 8.250 nan 0.000 0.458 155 P HA -0.133 nan 4.420 nan 0.000 0.215 155 P C 0.870 178.237 177.300 0.110 0.000 1.157 155 P CA 1.266 64.407 63.100 0.068 0.000 0.874 155 P CB 0.235 31.963 31.700 0.048 0.000 0.790 156 G N -0.945 107.928 108.800 0.122 0.000 2.625 156 G HA2 -0.172 3.836 3.960 0.080 0.000 0.214 156 G HA3 -0.172 3.836 3.960 0.080 0.000 0.214 156 G C 1.258 176.375 174.900 0.362 0.000 1.132 156 G CA 0.202 45.409 45.100 0.178 0.000 0.782 156 G HN 0.246 nan 8.290 nan 0.000 0.538 157 L N -0.649 120.748 121.223 0.290 0.000 2.513 157 L HA 0.342 4.730 4.340 0.080 0.000 0.222 157 L C 2.417 179.432 176.870 0.242 0.000 1.096 157 L CA 0.870 55.904 54.840 0.323 0.000 0.857 157 L CB 0.121 42.306 42.059 0.211 0.000 1.026 157 L HN 0.146 nan 8.230 nan 0.000 0.469 158 Q N 0.596 120.506 119.800 0.184 0.000 2.135 158 Q HA -0.281 4.106 4.340 0.080 0.000 0.204 158 Q C 2.206 178.298 176.000 0.153 0.000 0.981 158 Q CA 2.062 57.941 55.803 0.125 0.000 0.856 158 Q CB -0.244 28.548 28.738 0.091 0.000 0.902 158 Q HN 0.544 nan 8.270 nan 0.000 0.425 159 K N -1.105 119.448 120.400 0.254 0.000 2.097 159 K HA -0.113 4.254 4.320 0.080 0.000 0.206 159 K C 1.743 178.529 176.600 0.309 0.000 1.049 159 K CA 1.365 57.828 56.287 0.294 0.000 0.933 159 K CB 0.020 32.768 32.500 0.414 0.000 0.717 159 K HN 0.141 nan 8.250 nan 0.000 0.442 160 V N 0.474 120.516 119.914 0.213 0.000 2.307 160 V HA -0.206 3.961 4.120 0.080 0.000 0.245 160 V C 2.270 178.237 176.094 -0.212 0.000 1.045 160 V CA 1.411 63.648 62.300 -0.104 0.000 1.024 160 V CB -0.099 31.675 31.823 -0.081 0.000 0.651 160 V HN 0.146 nan 8.190 nan 0.000 0.449 161 V N 0.334 120.211 119.914 -0.062 0.000 2.332 161 V HA -0.277 3.890 4.120 0.080 0.000 0.248 161 V C 2.221 178.251 176.094 -0.107 0.000 1.055 161 V CA 2.202 64.453 62.300 -0.082 0.000 1.038 161 V CB -0.712 31.110 31.823 -0.001 0.000 0.651 161 V HN 0.583 nan 8.190 nan 0.000 0.450 162 D N 0.214 120.589 120.400 -0.041 0.000 2.264 162 D HA -0.099 4.589 4.640 0.080 0.000 0.208 162 D C 1.984 178.249 176.300 -0.059 0.000 0.966 162 D CA 1.661 55.643 54.000 -0.029 0.000 0.864 162 D CB 0.011 40.825 40.800 0.023 0.000 0.933 162 D HN 0.577 nan 8.370 nan 0.000 0.499 163 V N -1.724 118.128 119.914 -0.103 0.000 3.506 163 V HA 0.067 4.235 4.120 0.080 0.000 0.263 163 V C 2.222 178.171 176.094 -0.242 0.000 1.203 163 V CA 0.249 62.467 62.300 -0.138 0.000 1.133 163 V CB -0.679 31.065 31.823 -0.132 0.000 0.802 163 V HN 0.042 nan 8.190 nan 0.000 0.459 164 L N 0.302 121.330 121.223 -0.326 0.000 2.187 164 L HA -0.145 4.243 4.340 0.080 0.000 0.213 164 L C 2.412 179.151 176.870 -0.219 0.000 1.100 164 L CA 1.852 56.469 54.840 -0.372 0.000 0.765 164 L CB -0.866 40.928 42.059 -0.443 0.000 0.904 164 L HN 0.348 nan 8.230 nan 0.000 0.437 165 D N -0.212 120.097 120.400 -0.151 0.000 2.218 165 D HA -0.131 4.557 4.640 0.080 0.000 0.204 165 D C 2.266 178.516 176.300 -0.083 0.000 0.976 165 D CA 1.711 55.653 54.000 -0.097 0.000 0.853 165 D CB 0.087 40.846 40.800 -0.068 0.000 0.939 165 D HN 0.420 nan 8.370 nan 0.000 0.481 166 S N 0.354 115.997 115.700 -0.095 0.000 2.527 166 S HA -0.008 4.510 4.470 0.080 0.000 0.222 166 S C 1.483 176.036 174.600 -0.079 0.000 0.985 166 S CA -0.200 57.956 58.200 -0.074 0.000 0.921 166 S CB -0.383 62.779 63.200 -0.063 0.000 0.772 166 S HN 0.425 nan 8.310 nan 0.000 0.529 167 I N -2.227 118.277 120.570 -0.110 0.000 3.083 167 I HA 0.501 4.718 4.170 0.080 0.000 0.336 167 I C 0.983 177.056 176.117 -0.074 0.000 1.497 167 I CA -0.773 60.471 61.300 -0.092 0.000 0.936 167 I CB 0.476 38.400 38.000 -0.126 0.000 1.671 167 I HN -0.050 nan 8.210 nan 0.000 0.535 168 K N 1.816 122.180 120.400 -0.059 0.000 2.063 168 K HA -0.081 4.286 4.320 0.080 0.000 0.208 168 K C 0.799 177.396 176.600 -0.005 0.000 1.048 168 K CA 2.034 58.298 56.287 -0.039 0.000 0.928 168 K CB 0.042 32.524 32.500 -0.029 0.000 0.713 168 K HN 0.712 nan 8.250 nan 0.000 0.442 169 T N -1.442 113.116 114.554 0.006 0.000 2.952 169 T HA 0.237 4.635 4.350 0.080 0.000 0.286 169 T C -0.563 174.165 174.700 0.046 0.000 1.024 169 T CA -1.102 61.017 62.100 0.032 0.000 1.029 169 T CB 1.808 70.694 68.868 0.030 0.000 1.094 169 T HN 0.085 nan 8.240 nan 0.000 0.515 170 K N 0.131 120.574 120.400 0.072 0.000 2.472 170 K HA 0.309 4.677 4.320 0.080 0.000 0.280 170 K C 1.366 178.002 176.600 0.060 0.000 1.028 170 K CA 1.253 57.592 56.287 0.087 0.000 1.045 170 K CB -0.630 31.933 32.500 0.105 0.000 0.902 170 K HN 1.099 nan 8.250 nan 0.000 0.478 171 G N 3.152 111.985 108.800 0.056 0.000 2.213 171 G HA2 -0.195 3.813 3.960 0.080 0.000 0.236 171 G HA3 -0.195 3.813 3.960 0.080 0.000 0.236 171 G C -0.408 174.502 174.900 0.017 0.000 0.991 171 G CA -0.194 44.927 45.100 0.035 0.000 0.629 171 G HN 0.552 nan 8.290 nan 0.000 0.517 172 K N 1.401 121.809 120.400 0.012 0.000 2.218 172 K HA 0.618 4.986 4.320 0.080 0.000 0.276 172 K C 0.331 176.918 176.600 -0.021 0.000 1.022 172 K CA 0.502 56.785 56.287 -0.007 0.000 0.946 172 K CB 1.663 34.155 32.500 -0.014 0.000 1.000 172 K HN 0.814 nan 8.250 nan 0.000 0.468 173 S N -0.289 115.394 115.700 -0.030 0.000 2.588 173 S HA 0.858 5.376 4.470 0.080 0.000 0.275 173 S C -1.193 173.380 174.600 -0.044 0.000 1.130 173 S CA -0.955 57.219 58.200 -0.044 0.000 0.855 173 S CB 2.214 65.393 63.200 -0.035 0.000 1.116 173 S HN 0.677 nan 8.310 nan 0.000 0.472 174 A N 0.993 123.781 122.820 -0.052 0.000 2.572 174 A HA 0.688 5.056 4.320 0.080 0.000 0.295 174 A C -1.350 176.241 177.584 0.012 0.000 1.072 174 A CA -0.863 51.159 52.037 -0.025 0.000 0.691 174 A CB 0.937 19.916 19.000 -0.036 0.000 1.291 174 A HN 0.819 nan 8.150 nan 0.000 0.404 175 D N 0.524 120.943 120.400 0.032 0.000 2.493 175 D HA 0.250 4.938 4.640 0.080 0.000 0.240 175 D C -1.208 175.182 176.300 0.150 0.000 1.142 175 D CA 1.379 55.411 54.000 0.052 0.000 0.872 175 D CB 0.570 41.384 40.800 0.024 0.000 1.173 175 D HN 0.329 nan 8.370 nan 0.000 0.467 176 F N 1.979 121.873 119.950 -0.094 0.000 2.708 176 F HA 0.066 4.648 4.527 0.091 0.000 0.344 176 F C -0.020 175.729 175.800 -0.085 0.000 1.447 176 F CA -0.603 57.337 58.000 -0.100 0.000 1.140 176 F CB 0.488 39.389 39.000 -0.164 0.000 1.657 176 F HN 0.066 nan 8.300 nan 0.000 0.598 177 T N -1.400 113.047 114.554 -0.179 0.000 2.918 177 T HA 0.347 4.745 4.350 0.080 0.000 0.283 177 T C 0.426 175.009 174.700 -0.196 0.000 1.001 177 T CA -0.255 61.751 62.100 -0.157 0.000 1.041 177 T CB 1.174 69.993 68.868 -0.083 0.000 1.028 177 T HN 0.454 nan 8.240 nan 0.000 0.511 178 N N -1.314 117.319 118.700 -0.112 0.000 2.747 178 N HA -0.181 4.607 4.740 0.080 0.000 0.249 178 N C -0.986 174.478 175.510 -0.075 0.000 1.107 178 N CA 0.582 53.587 53.050 -0.075 0.000 0.707 178 N CB -1.922 36.523 38.487 -0.071 0.000 1.054 178 N HN 0.659 nan 8.380 nan 0.000 0.555 179 F N 1.464 121.285 119.950 -0.215 0.000 2.404 179 F HA 0.350 4.930 4.527 0.088 0.000 0.345 179 F C 0.273 176.140 175.800 0.113 0.000 1.110 179 F CA -1.154 56.772 58.000 -0.124 0.000 1.130 179 F CB 0.781 39.685 39.000 -0.160 0.000 1.129 179 F HN -0.025 nan 8.300 nan 0.000 0.500 180 D N 8.540 128.462 120.400 -0.796 0.000 2.396 180 D HA 0.232 4.920 4.640 0.080 0.000 0.225 180 D C -1.739 174.190 176.300 -0.618 0.000 1.121 180 D CA -2.222 51.497 54.000 -0.467 0.000 0.853 180 D CB 1.658 42.286 40.800 -0.287 0.000 1.043 180 D HN 0.331 nan 8.370 nan 0.000 0.500 181 P HA -0.054 nan 4.420 nan 0.000 0.230 181 P C 1.033 178.362 177.300 0.048 0.000 1.158 181 P CA 0.297 63.401 63.100 0.006 0.000 0.769 181 P CB 0.480 32.154 31.700 -0.042 0.000 0.807 182 R N -0.126 120.412 120.500 0.063 0.000 2.189 182 R HA 0.000 4.388 4.340 0.080 0.000 0.223 182 R C 2.417 178.734 176.300 0.027 0.000 1.092 182 R CA 1.213 57.371 56.100 0.097 0.000 0.989 182 R CB -0.880 29.460 30.300 0.068 0.000 0.876 182 R HN 0.233 nan 8.270 nan 0.000 0.457 183 G N 0.169 108.952 108.800 -0.028 0.000 2.848 183 G HA2 -0.074 3.934 3.960 0.080 0.000 0.208 183 G HA3 -0.074 3.934 3.960 0.080 0.000 0.208 183 G C 1.066 176.008 174.900 0.070 0.000 1.152 183 G CA 0.104 45.206 45.100 0.003 0.000 0.789 183 G HN 0.176 nan 8.290 nan 0.000 0.531 184 L N 0.024 121.296 121.223 0.081 0.000 2.693 184 L HA 0.408 4.795 4.340 0.080 0.000 0.235 184 L C 0.236 177.145 176.870 0.064 0.000 1.127 184 L CA -0.181 54.721 54.840 0.104 0.000 0.914 184 L CB 0.201 42.316 42.059 0.092 0.000 1.193 184 L HN 0.035 nan 8.230 nan 0.000 0.502 185 L N 1.902 123.153 121.223 0.047 0.000 2.334 185 L HA 0.422 4.809 4.340 0.080 0.000 0.277 185 L C -1.869 175.008 176.870 0.012 0.000 1.075 185 L CA -1.796 53.058 54.840 0.023 0.000 0.804 185 L CB 0.840 42.904 42.059 0.008 0.000 1.174 185 L HN -0.142 nan 8.230 nan 0.000 0.438 186 P HA 0.050 nan 4.420 nan 0.000 0.277 186 P C 0.179 177.468 177.300 -0.019 0.000 1.271 186 P CA -0.447 62.650 63.100 -0.004 0.000 0.795 186 P CB 1.055 32.749 31.700 -0.010 0.000 1.101 187 E N 0.181 120.368 120.200 -0.022 0.000 2.051 187 E HA -0.101 4.296 4.350 0.080 0.000 0.192 187 E C 0.609 177.183 176.600 -0.043 0.000 0.991 187 E CA 0.746 57.128 56.400 -0.029 0.000 0.799 187 E CB -0.133 29.551 29.700 -0.027 0.000 0.748 187 E HN 0.387 nan 8.360 nan 0.000 0.449 188 S N -0.704 114.962 115.700 -0.057 0.000 2.585 188 S HA 0.264 4.782 4.470 0.080 0.000 0.277 188 S C 0.492 175.049 174.600 -0.071 0.000 1.241 188 S CA -0.709 57.445 58.200 -0.076 0.000 1.041 188 S CB 1.126 64.255 63.200 -0.117 0.000 0.987 188 S HN 0.342 nan 8.310 nan 0.000 0.512 189 L N 2.412 123.603 121.223 -0.053 0.000 2.769 189 L HA 0.290 4.678 4.340 0.080 0.000 0.240 189 L C -0.117 176.782 176.870 0.049 0.000 1.163 189 L CA -0.257 54.578 54.840 -0.007 0.000 0.962 189 L CB -0.032 42.029 42.059 0.005 0.000 1.258 189 L HN 0.558 nan 8.230 nan 0.000 0.513 190 D N 1.357 121.706 120.400 -0.086 0.000 2.472 190 D HA 0.122 4.810 4.640 0.080 0.000 0.237 190 D C -0.495 175.726 176.300 -0.132 0.000 1.141 190 D CA 0.873 54.771 54.000 -0.171 0.000 0.875 190 D CB 0.570 41.047 40.800 -0.539 0.000 1.192 190 D HN 0.115 nan 8.370 nan 0.000 0.450 191 Y N -1.259 118.998 120.300 -0.071 0.000 2.571 191 Y HA 0.540 5.138 4.550 0.080 0.000 0.341 191 Y C -1.206 174.638 175.900 -0.093 0.000 1.076 191 Y CA -1.505 56.521 58.100 -0.123 0.000 1.029 191 Y CB 0.763 39.206 38.460 -0.028 0.000 1.308 191 Y HN 0.238 nan 8.280 nan 0.000 0.461 192 W N 1.073 122.643 121.300 0.451 0.000 2.436 192 W HA 0.641 5.348 4.660 0.078 0.000 0.347 192 W C -0.440 176.351 176.519 0.453 0.000 1.136 192 W CA -0.639 56.916 57.345 0.350 0.000 1.286 192 W CB 2.014 31.641 29.460 0.277 0.000 1.253 192 W HN 0.732 nan 8.180 nan 0.000 0.617 193 T N 1.522 116.441 114.554 0.608 0.000 2.923 193 T HA 0.593 4.991 4.350 0.080 0.000 0.311 193 T C -1.799 173.174 174.700 0.455 0.000 1.183 193 T CA -0.302 62.074 62.100 0.460 0.000 1.020 193 T CB 1.290 70.379 68.868 0.368 0.000 1.165 193 T HN 0.361 nan 8.240 nan 0.000 0.482 194 Y N 1.687 122.125 120.300 0.231 0.000 2.641 194 Y HA 0.757 5.354 4.550 0.079 0.000 0.333 194 Y C -3.308 172.725 175.900 0.222 0.000 1.174 194 Y CA -2.350 55.865 58.100 0.192 0.000 1.057 194 Y CB 0.610 39.173 38.460 0.172 0.000 1.322 194 Y HN 0.415 nan 8.280 nan 0.000 0.457 195 P HA 0.525 nan 4.420 nan 0.000 0.286 195 P C -0.493 176.887 177.300 0.134 0.000 1.269 195 P CA 0.395 63.531 63.100 0.060 0.000 0.787 195 P CB 2.012 33.783 31.700 0.118 0.000 0.920 196 G N 1.754 110.629 108.800 0.124 0.000 2.896 196 G HA2 0.621 4.629 3.960 0.080 0.000 0.247 196 G HA3 0.621 4.629 3.960 0.080 0.000 0.247 196 G C -1.021 174.061 174.900 0.304 0.000 1.187 196 G CA -0.379 44.916 45.100 0.325 0.000 0.837 196 G HN 0.647 nan 8.290 nan 0.000 0.559 197 S N -1.218 114.744 115.700 0.438 0.000 2.667 197 S HA 0.720 5.238 4.470 0.080 0.000 0.292 197 S C -0.256 174.589 174.600 0.408 0.000 1.126 197 S CA -0.756 57.626 58.200 0.303 0.000 0.881 197 S CB 1.130 64.461 63.200 0.218 0.000 1.132 197 S HN 0.696 nan 8.310 nan 0.000 0.492 198 L N 1.457 122.810 121.223 0.217 0.000 2.529 198 L HA 0.182 4.570 4.340 0.080 0.000 0.287 198 L C 1.670 178.704 176.870 0.273 0.000 1.241 198 L CA 0.200 55.174 54.840 0.224 0.000 0.857 198 L CB 0.002 42.100 42.059 0.065 0.000 1.113 198 L HN 1.074 nan 8.230 nan 0.000 0.504 199 T N -3.659 111.098 114.554 0.339 0.000 3.054 199 T HA 0.128 4.526 4.350 0.080 0.000 0.255 199 T C 0.446 175.353 174.700 0.345 0.000 1.035 199 T CA 0.121 62.431 62.100 0.350 0.000 0.941 199 T CB -0.164 68.926 68.868 0.369 0.000 1.026 199 T HN 0.755 nan 8.240 nan 0.000 0.533 200 T N -0.930 113.679 114.554 0.092 0.000 2.906 200 T HA 0.629 5.026 4.350 0.080 0.000 0.295 200 T C -3.408 170.943 174.700 -0.583 0.000 1.075 200 T CA -2.486 59.427 62.100 -0.312 0.000 1.005 200 T CB 1.485 70.100 68.868 -0.422 0.000 1.136 200 T HN -0.252 nan 8.240 nan 0.000 0.498 201 P HA 0.075 nan 4.420 nan 0.000 0.257 201 P C -1.841 174.943 177.300 -0.860 0.000 1.153 201 P CA -0.531 61.839 63.100 -1.217 0.000 0.762 201 P CB -0.028 30.852 31.700 -1.367 0.000 0.743 202 P HA 0.235 nan 4.420 nan 0.000 0.272 202 P C 0.140 177.147 177.300 -0.489 0.000 1.408 202 P CA -0.150 62.423 63.100 -0.879 0.000 0.996 202 P CB 0.292 31.773 31.700 -0.366 0.000 1.481 203 L N -1.944 119.079 121.223 -0.334 0.000 4.089 203 L HA -0.200 4.188 4.340 0.080 0.000 0.408 203 L C 0.183 177.041 176.870 -0.020 0.000 1.184 203 L CA 0.095 54.872 54.840 -0.105 0.000 0.947 203 L CB -2.175 39.862 42.059 -0.037 0.000 2.066 203 L HN 0.091 nan 8.230 nan 0.000 0.851 204 L N 0.884 122.075 121.223 -0.054 0.000 2.485 204 L HA 0.008 4.395 4.340 0.080 0.000 0.275 204 L C 1.265 178.144 176.870 0.015 0.000 1.207 204 L CA 0.454 55.279 54.840 -0.026 0.000 0.855 204 L CB 0.192 42.207 42.059 -0.074 0.000 1.114 204 L HN 0.157 nan 8.230 nan 0.000 0.485 205 E N 2.571 122.789 120.200 0.029 0.000 2.110 205 E HA 0.072 4.470 4.350 0.080 0.000 0.300 205 E C 0.210 176.823 176.600 0.022 0.000 1.278 205 E CA -0.231 56.203 56.400 0.057 0.000 1.365 205 E CB 0.047 29.790 29.700 0.072 0.000 1.283 205 E HN 0.713 nan 8.360 nan 0.000 0.490 206 C N -1.320 117.977 119.300 -0.006 0.000 3.115 206 C HA 0.415 4.922 4.460 0.080 0.000 0.277 206 C C 0.414 175.380 174.990 -0.039 0.000 1.460 206 C CA -0.650 58.344 59.018 -0.039 0.000 1.789 206 C CB -0.984 26.696 27.740 -0.099 0.000 2.674 206 C HN 0.144 nan 8.230 nan 0.000 0.582 207 V N 2.113 121.997 119.914 -0.051 0.000 2.417 207 V HA 0.430 4.598 4.120 0.080 0.000 0.291 207 V C 0.141 176.122 176.094 -0.188 0.000 1.024 207 V CA 0.341 62.528 62.300 -0.187 0.000 0.861 207 V CB 1.741 33.352 31.823 -0.355 0.000 0.985 207 V HN 0.454 nan 8.190 nan 0.000 0.436 208 T N 4.692 119.105 114.554 -0.235 0.000 2.749 208 T HA 0.285 4.683 4.350 0.080 0.000 0.295 208 T C -0.570 173.898 174.700 -0.387 0.000 0.936 208 T CA 0.082 62.032 62.100 -0.250 0.000 1.060 208 T CB 0.177 68.914 68.868 -0.218 0.000 0.904 208 T HN 0.575 nan 8.240 nan 0.000 0.500 209 W N 3.624 124.695 121.300 -0.381 0.000 2.361 209 W HA 0.573 5.278 4.660 0.076 0.000 0.309 209 W C -0.161 176.221 176.519 -0.229 0.000 1.122 209 W CA -0.783 56.346 57.345 -0.361 0.000 1.208 209 W CB 0.697 29.794 29.460 -0.604 0.000 1.246 209 W HN 0.459 nan 8.180 nan 0.000 0.490 210 I N 5.202 125.796 120.570 0.040 0.000 2.437 210 I HA 0.205 4.423 4.170 0.080 0.000 0.279 210 I C -0.711 175.454 176.117 0.081 0.000 1.028 210 I CA -0.866 60.420 61.300 -0.023 0.000 1.142 210 I CB 0.676 38.472 38.000 -0.340 0.000 1.266 210 I HN -0.075 nan 8.210 nan 0.000 0.461 211 V N 6.874 126.917 119.914 0.215 0.000 2.370 211 V HA 0.360 4.527 4.120 0.080 0.000 0.279 211 V C 0.408 176.641 176.094 0.233 0.000 1.029 211 V CA -0.608 61.787 62.300 0.158 0.000 0.870 211 V CB 1.536 33.428 31.823 0.115 0.000 0.984 211 V HN 0.492 nan 8.190 nan 0.000 0.451 212 L N 4.396 125.664 121.223 0.076 0.000 2.416 212 L HA 0.281 4.668 4.340 0.080 0.000 0.272 212 L C 1.643 178.559 176.870 0.076 0.000 1.161 212 L CA -0.061 54.802 54.840 0.039 0.000 0.845 212 L CB 0.491 42.544 42.059 -0.011 0.000 1.119 212 L HN 0.714 nan 8.230 nan 0.000 0.464 213 K N 2.431 122.714 120.400 -0.194 0.000 2.062 213 K HA -0.100 4.268 4.320 0.080 0.000 0.205 213 K C 0.703 177.309 176.600 0.011 0.000 1.051 213 K CA 0.809 56.951 56.287 -0.242 0.000 0.941 213 K CB 0.230 32.203 32.500 -0.877 0.000 0.719 213 K HN 0.658 nan 8.250 nan 0.000 0.440 214 E N 2.010 122.166 120.200 -0.074 0.000 2.223 214 E HA 0.148 4.545 4.350 0.080 0.000 0.282 214 E C -2.424 174.188 176.600 0.020 0.000 1.046 214 E CA -2.501 53.882 56.400 -0.028 0.000 0.857 214 E CB 1.037 30.696 29.700 -0.069 0.000 1.055 214 E HN 0.057 nan 8.360 nan 0.000 0.409 215 P HA 0.120 nan 4.420 nan 0.000 0.274 215 P C -0.559 176.756 177.300 0.025 0.000 1.231 215 P CA -0.189 62.911 63.100 0.000 0.000 0.790 215 P CB 0.503 32.161 31.700 -0.070 0.000 0.951 216 I N -1.886 118.708 120.570 0.041 0.000 2.499 216 I HA 0.482 4.700 4.170 0.080 0.000 0.296 216 I C -0.301 175.851 176.117 0.058 0.000 0.992 216 I CA -0.264 61.066 61.300 0.051 0.000 1.297 216 I CB 1.312 39.352 38.000 0.067 0.000 1.410 216 I HN 0.050 nan 8.210 nan 0.000 0.507 217 S N 4.524 120.252 115.700 0.047 0.000 2.508 217 S HA 0.648 5.165 4.470 0.080 0.000 0.284 217 S C -0.163 174.450 174.600 0.020 0.000 1.192 217 S CA -0.683 57.540 58.200 0.039 0.000 1.070 217 S CB 1.626 64.845 63.200 0.031 0.000 1.004 217 S HN 0.659 nan 8.310 nan 0.000 0.493 218 V N 0.375 120.285 119.914 -0.006 0.000 3.040 218 V HA 0.875 5.043 4.120 0.080 0.000 0.312 218 V C 0.037 176.092 176.094 -0.065 0.000 1.115 218 V CA -1.153 61.115 62.300 -0.052 0.000 0.998 218 V CB 1.600 33.347 31.823 -0.128 0.000 1.042 218 V HN 0.853 nan 8.190 nan 0.000 0.433 219 S N 1.292 116.945 115.700 -0.078 0.000 2.617 219 S HA 0.310 4.827 4.470 0.080 0.000 0.269 219 S C 1.398 175.940 174.600 -0.096 0.000 1.292 219 S CA 0.153 58.313 58.200 -0.067 0.000 1.010 219 S CB 1.215 64.384 63.200 -0.052 0.000 0.944 219 S HN 1.893 nan 8.310 nan 0.000 0.536 220 S N 1.193 116.852 115.700 -0.068 0.000 2.383 220 S HA -0.197 4.321 4.470 0.080 0.000 0.229 220 S C 1.381 175.927 174.600 -0.089 0.000 1.030 220 S CA 1.374 59.531 58.200 -0.071 0.000 1.002 220 S CB -0.927 62.249 63.200 -0.040 0.000 0.829 220 S HN 0.798 nan 8.310 nan 0.000 0.467 221 E N 1.803 121.958 120.200 -0.075 0.000 2.085 221 E HA -0.141 4.256 4.350 0.080 0.000 0.194 221 E C 2.423 178.957 176.600 -0.110 0.000 0.994 221 E CA 1.709 58.065 56.400 -0.073 0.000 0.801 221 E CB -0.417 29.253 29.700 -0.051 0.000 0.743 221 E HN 0.720 nan 8.360 nan 0.000 0.453 222 Q N -0.133 119.578 119.800 -0.149 0.000 2.079 222 Q HA -0.099 4.289 4.340 0.080 0.000 0.200 222 Q C 2.275 178.028 176.000 -0.411 0.000 0.974 222 Q CA 1.477 57.146 55.803 -0.224 0.000 0.840 222 Q CB -0.029 28.570 28.738 -0.231 0.000 0.898 222 Q HN 0.189 nan 8.270 nan 0.000 0.430 223 V N 1.100 120.747 119.914 -0.445 0.000 2.427 223 V HA -0.215 3.952 4.120 0.080 0.000 0.248 223 V C 2.180 178.098 176.094 -0.294 0.000 1.051 223 V CA 1.059 63.021 62.300 -0.562 0.000 1.048 223 V CB -0.464 31.155 31.823 -0.341 0.000 0.666 223 V HN 0.374 nan 8.190 nan 0.000 0.456 224 L N 0.143 121.269 121.223 -0.161 0.000 2.127 224 L HA -0.170 4.218 4.340 0.080 0.000 0.211 224 L C 2.412 179.249 176.870 -0.055 0.000 1.089 224 L CA 1.948 56.745 54.840 -0.072 0.000 0.757 224 L CB -1.130 40.900 42.059 -0.048 0.000 0.899 224 L HN 0.423 nan 8.230 nan 0.000 0.434 225 K N -1.462 118.895 120.400 -0.072 0.000 2.155 225 K HA -0.133 4.235 4.320 0.080 0.000 0.203 225 K C 2.049 178.637 176.600 -0.020 0.000 1.052 225 K CA 0.746 57.009 56.287 -0.041 0.000 0.948 225 K CB -0.108 32.364 32.500 -0.046 0.000 0.728 225 K HN 0.065 nan 8.250 nan 0.000 0.448 226 F N 1.729 121.431 119.950 -0.414 0.000 2.134 226 F HA -0.111 4.473 4.527 0.094 0.000 0.299 226 F C 2.008 177.568 175.800 -0.400 0.000 1.097 226 F CA 1.219 58.791 58.000 -0.715 0.000 1.264 226 F CB -0.410 37.787 39.000 -1.339 0.000 1.001 226 F HN -0.082 nan 8.300 nan 0.000 0.479 227 R N 0.054 120.564 120.500 0.017 0.000 2.339 227 R HA -0.068 4.320 4.340 0.080 0.000 0.199 227 R C 1.632 178.005 176.300 0.120 0.000 1.018 227 R CA 0.538 56.758 56.100 0.200 0.000 1.036 227 R CB -0.195 30.207 30.300 0.170 0.000 0.899 227 R HN 0.281 nan 8.270 nan 0.000 0.473 228 K N 0.220 120.649 120.400 0.047 0.000 2.379 228 K HA 0.124 4.492 4.320 0.080 0.000 0.194 228 K C 0.448 177.056 176.600 0.012 0.000 1.031 228 K CA 0.062 56.361 56.287 0.021 0.000 1.037 228 K CB 0.310 32.804 32.500 -0.009 0.000 0.824 228 K HN 0.089 nan 8.250 nan 0.000 0.516 229 L N 1.524 122.760 121.223 0.022 0.000 2.476 229 L HA 0.005 4.393 4.340 0.080 0.000 0.264 229 L C 0.183 177.050 176.870 -0.004 0.000 1.224 229 L CA 0.212 55.060 54.840 0.014 0.000 0.821 229 L CB 0.224 42.328 42.059 0.076 0.000 1.101 229 L HN 0.155 nan 8.230 nan 0.000 0.488 230 N N -0.224 118.470 118.700 -0.010 0.000 2.314 230 N HA 0.263 5.050 4.740 0.080 0.000 0.304 230 N C -0.067 175.454 175.510 0.018 0.000 1.073 230 N CA -0.709 52.338 53.050 -0.004 0.000 0.822 230 N CB 1.700 40.211 38.487 0.041 0.000 1.280 230 N HN 0.363 nan 8.380 nan 0.000 0.489 231 F N 0.561 120.542 119.950 0.051 0.000 2.335 231 F HA -0.004 4.550 4.527 0.045 0.000 0.296 231 F C 1.600 177.401 175.800 0.002 0.000 1.091 231 F CA 0.232 58.239 58.000 0.012 0.000 1.399 231 F CB -0.163 38.822 39.000 -0.025 0.000 1.067 231 F HN 0.488 nan 8.300 nan 0.000 0.520 232 N N 0.700 119.528 118.700 0.212 0.000 2.424 232 N HA 0.182 4.970 4.740 0.080 0.000 0.257 232 N C 0.416 175.978 175.510 0.086 0.000 1.250 232 N CA 0.265 53.386 53.050 0.117 0.000 0.946 232 N CB 0.643 39.184 38.487 0.091 0.000 1.175 232 N HN 0.093 nan 8.380 nan 0.000 0.477 233 G N -0.873 107.965 108.800 0.063 0.000 2.504 233 G HA2 0.158 4.165 3.960 0.080 0.000 0.288 233 G HA3 0.158 4.165 3.960 0.080 0.000 0.288 233 G C -0.421 174.502 174.900 0.038 0.000 1.182 233 G CA -0.612 44.517 45.100 0.050 0.000 0.894 233 G HN 0.772 nan 8.290 nan 0.000 0.521 234 E N -0.554 119.664 120.200 0.029 0.000 2.502 234 E HA 0.293 4.690 4.350 0.080 0.000 0.261 234 E C 1.302 177.915 176.600 0.020 0.000 0.974 234 E CA 0.873 57.286 56.400 0.021 0.000 0.936 234 E CB -0.040 29.669 29.700 0.015 0.000 0.926 234 E HN 1.202 nan 8.360 nan 0.000 0.459 235 G N 3.329 112.140 108.800 0.018 0.000 2.148 235 G HA2 -0.292 3.716 3.960 0.080 0.000 0.254 235 G HA3 -0.292 3.716 3.960 0.080 0.000 0.254 235 G C -0.121 174.791 174.900 0.019 0.000 0.981 235 G CA 0.503 45.612 45.100 0.017 0.000 0.670 235 G HN 0.598 nan 8.290 nan 0.000 0.528 236 E N 0.019 120.234 120.200 0.024 0.000 2.249 236 E HA 0.512 4.910 4.350 0.080 0.000 0.263 236 E C -2.494 174.124 176.600 0.030 0.000 0.950 236 E CA -2.293 54.123 56.400 0.027 0.000 0.827 236 E CB 1.338 31.056 29.700 0.031 0.000 1.220 236 E HN 0.063 nan 8.360 nan 0.000 0.411 237 P HA -0.066 nan 4.420 nan 0.000 0.264 237 P C -0.911 176.416 177.300 0.045 0.000 1.193 237 P CA 0.290 63.410 63.100 0.033 0.000 0.763 237 P CB 0.336 32.054 31.700 0.029 0.000 0.810 238 E N 3.105 123.333 120.200 0.046 0.000 2.292 238 E HA -0.005 4.392 4.350 0.080 0.000 0.265 238 E C -0.623 176.023 176.600 0.077 0.000 1.093 238 E CA -0.054 56.380 56.400 0.057 0.000 0.922 238 E CB 0.135 29.863 29.700 0.046 0.000 1.001 238 E HN 0.367 nan 8.360 nan 0.000 0.444 239 E N 5.352 125.617 120.200 0.109 0.000 2.141 239 E HA 0.215 4.613 4.350 0.080 0.000 0.259 239 E C -0.390 176.318 176.600 0.180 0.000 0.883 239 E CA -0.509 55.989 56.400 0.164 0.000 0.744 239 E CB 1.156 30.980 29.700 0.206 0.000 1.150 239 E HN 0.511 nan 8.360 nan 0.000 0.420 240 L N 2.844 124.139 121.223 0.120 0.000 2.543 240 L HA 0.016 4.404 4.340 0.080 0.000 0.285 240 L C 0.738 177.536 176.870 -0.119 0.000 1.236 240 L CA 0.431 55.297 54.840 0.043 0.000 0.871 240 L CB 0.202 42.305 42.059 0.074 0.000 1.121 240 L HN 0.581 nan 8.230 nan 0.000 0.501 241 M N 5.818 125.210 119.600 -0.348 0.000 3.011 241 M HA 0.272 4.800 4.480 0.080 0.000 0.292 241 M C -0.655 175.446 176.300 -0.332 0.000 1.440 241 M CA -0.348 54.371 55.300 -0.969 0.000 1.552 241 M CB -0.178 32.056 32.600 -0.610 0.000 1.187 241 M HN 0.448 nan 8.290 nan 0.000 0.520 242 V N 0.205 119.983 119.914 -0.227 0.000 3.040 242 V HA 0.595 4.763 4.120 0.080 0.000 0.312 242 V C -0.257 175.831 176.094 -0.010 0.000 1.115 242 V CA -0.889 61.402 62.300 -0.016 0.000 0.998 242 V CB 1.910 33.847 31.823 0.190 0.000 1.042 242 V HN 0.696 nan 8.190 nan 0.000 0.433 243 D N 2.238 122.662 120.400 0.039 0.000 2.689 243 D HA -0.154 4.534 4.640 0.080 0.000 0.237 243 D C 0.198 176.316 176.300 -0.305 0.000 1.148 243 D CA 1.326 55.406 54.000 0.133 0.000 0.656 243 D CB -0.950 39.929 40.800 0.133 0.000 1.050 243 D HN 1.059 nan 8.370 nan 0.000 0.426 244 N N 0.271 118.699 118.700 -0.454 0.000 2.758 244 N HA 0.056 4.844 4.740 0.080 0.000 0.293 244 N C -0.117 175.024 175.510 -0.616 0.000 1.273 244 N CA -0.604 51.744 53.050 -1.170 0.000 1.022 244 N CB -0.374 37.664 38.487 -0.748 0.000 1.334 244 N HN 0.423 nan 8.380 nan 0.000 0.519 245 W N -0.349 120.764 121.300 -0.312 0.000 2.736 245 W HA 0.547 5.254 4.660 0.078 0.000 0.335 245 W C -0.428 176.191 176.519 0.168 0.000 1.059 245 W CA -1.099 56.247 57.345 0.002 0.000 1.226 245 W CB 0.700 30.173 29.460 0.022 0.000 1.416 245 W HN -0.136 nan 8.180 nan 0.000 0.505 246 R N 3.249 123.954 120.500 0.342 0.000 2.349 246 R HA 0.442 4.830 4.340 0.080 0.000 0.299 246 R C -2.282 174.161 176.300 0.239 0.000 1.027 246 R CA -1.400 54.798 56.100 0.163 0.000 0.958 246 R CB 1.247 31.682 30.300 0.225 0.000 1.047 246 R HN 0.117 nan 8.270 nan 0.000 0.468 247 P HA 0.092 nan 4.420 nan 0.000 0.274 247 P C -1.166 176.190 177.300 0.095 0.000 1.246 247 P CA -0.331 62.909 63.100 0.232 0.000 0.795 247 P CB 0.694 32.451 31.700 0.095 0.000 1.006 248 A N 1.756 124.620 122.820 0.074 0.000 2.540 248 A HA 0.144 4.512 4.320 0.080 0.000 0.239 248 A C 0.180 177.752 177.584 -0.019 0.000 1.061 248 A CA 0.320 52.350 52.037 -0.011 0.000 0.758 248 A CB -0.470 18.519 19.000 -0.019 0.000 0.991 248 A HN 0.396 nan 8.150 nan 0.000 0.502 249 Q N 0.932 120.710 119.800 -0.036 0.000 2.297 249 Q HA 0.467 4.855 4.340 0.080 0.000 0.269 249 Q C -2.547 173.438 176.000 -0.024 0.000 1.051 249 Q CA -2.164 53.630 55.803 -0.016 0.000 0.869 249 Q CB 0.298 29.044 28.738 0.014 0.000 1.346 249 Q HN 0.470 nan 8.270 nan 0.000 0.457 250 P HA -0.059 nan 4.420 nan 0.000 0.262 250 P C 0.534 177.826 177.300 -0.013 0.000 1.182 250 P CA 0.015 63.107 63.100 -0.015 0.000 0.761 250 P CB 0.434 32.131 31.700 -0.004 0.000 0.795 251 L N 3.859 125.062 121.223 -0.033 0.000 2.156 251 L HA -0.095 4.293 4.340 0.080 0.000 0.208 251 L C 0.920 177.792 176.870 0.004 0.000 1.095 251 L CA 1.646 56.462 54.840 -0.039 0.000 0.770 251 L CB -0.628 41.390 42.059 -0.067 0.000 0.914 251 L HN 0.308 nan 8.230 nan 0.000 0.439 252 K N -0.650 119.754 120.400 0.006 0.000 2.009 252 K HA -0.309 4.058 4.320 0.080 0.000 0.262 252 K C 0.379 176.994 176.600 0.025 0.000 1.647 252 K CA 1.638 57.937 56.287 0.019 0.000 0.655 252 K CB -1.759 30.762 32.500 0.034 0.000 0.797 252 K HN 0.351 nan 8.250 nan 0.000 0.855 253 N N 2.584 121.306 118.700 0.036 0.000 3.105 253 N HA 0.047 4.835 4.740 0.080 0.000 0.309 253 N C -0.266 175.277 175.510 0.055 0.000 1.291 253 N CA 0.469 53.543 53.050 0.040 0.000 1.153 253 N CB -0.121 38.390 38.487 0.040 0.000 1.447 253 N HN 0.155 nan 8.380 nan 0.000 0.555 254 R N -0.025 120.508 120.500 0.054 0.000 2.795 254 R HA 0.417 4.804 4.340 0.080 0.000 0.275 254 R C -0.588 175.747 176.300 0.058 0.000 0.981 254 R CA -0.765 55.382 56.100 0.079 0.000 0.917 254 R CB 1.943 32.317 30.300 0.124 0.000 1.202 254 R HN 0.207 nan 8.270 nan 0.000 0.469 255 Q N 1.767 121.617 119.800 0.082 0.000 2.353 255 Q HA 0.460 4.848 4.340 0.080 0.000 0.268 255 Q C -0.731 175.333 176.000 0.106 0.000 1.045 255 Q CA -0.659 55.184 55.803 0.066 0.000 0.811 255 Q CB 2.807 31.579 28.738 0.057 0.000 1.305 255 Q HN 0.417 nan 8.270 nan 0.000 0.447 256 I N 2.587 123.204 120.570 0.078 0.000 2.331 256 I HA 0.270 4.488 4.170 0.080 0.000 0.292 256 I C -0.141 176.067 176.117 0.152 0.000 0.998 256 I CA -0.377 61.005 61.300 0.138 0.000 1.267 256 I CB 0.832 38.855 38.000 0.037 0.000 1.386 256 I HN 0.320 nan 8.210 nan 0.000 0.476 257 K N 4.960 125.478 120.400 0.197 0.000 2.123 257 K HA 0.768 5.136 4.320 0.080 0.000 0.259 257 K C -0.593 176.093 176.600 0.143 0.000 0.960 257 K CA -0.621 55.737 56.287 0.119 0.000 0.872 257 K CB 2.122 34.660 32.500 0.065 0.000 1.079 257 K HN 0.669 nan 8.250 nan 0.000 0.440 258 A N 0.672 123.479 122.820 -0.023 0.000 2.325 258 A HA 0.304 4.671 4.320 0.080 0.000 0.333 258 A C 0.652 178.001 177.584 -0.391 0.000 1.155 258 A CA -0.614 51.258 52.037 -0.276 0.000 0.814 258 A CB 1.027 19.672 19.000 -0.592 0.000 1.206 258 A HN 0.780 nan 8.150 nan 0.000 0.482 259 S N 0.491 115.857 115.700 -0.557 0.000 2.548 259 S HA 0.307 4.825 4.470 0.080 0.000 0.215 259 S C 0.233 174.814 174.600 -0.032 0.000 0.976 259 S CA 0.313 58.229 58.200 -0.474 0.000 0.908 259 S CB -0.730 61.790 63.200 -1.134 0.000 0.781 259 S HN 1.046 nan 8.310 nan 0.000 0.519 260 F N -0.356 119.559 119.950 -0.059 0.000 2.691 260 F HA 0.747 5.321 4.527 0.079 0.000 0.334 260 F C 0.110 175.832 175.800 -0.130 0.000 1.107 260 F CA -1.874 56.060 58.000 -0.109 0.000 0.991 260 F CB 0.489 39.362 39.000 -0.211 0.000 1.400 260 F HN -0.299 nan 8.300 nan 0.000 0.503 261 K N 0.000 120.434 120.400 0.057 0.000 2.780 261 K HA 0.000 4.368 4.320 0.080 0.000 0.191 261 K CA 0.000 56.238 56.287 -0.081 0.000 0.838 261 K CB 0.000 32.276 32.500 -0.374 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543