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 3eft_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.348 175.328 0.034 0.000 0.993 4 H CA 0.000 56.064 56.048 0.027 0.000 1.023 4 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 5 W N 1.755 123.203 121.300 0.247 0.000 2.158 5 W HA 0.497 5.143 4.660 -0.023 0.000 0.339 5 W C -0.476 176.078 176.519 0.059 0.000 1.294 5 W CA 0.381 57.781 57.345 0.091 0.000 1.231 5 W CB -0.125 29.228 29.460 -0.178 0.000 1.143 5 W HN 0.680 nan 8.180 nan 0.000 0.571 6 G N 1.712 110.659 108.800 0.245 0.000 2.793 6 G HA2 0.402 4.324 3.960 -0.062 0.000 0.248 6 G HA3 0.402 4.324 3.960 -0.062 0.000 0.248 6 G C -1.573 173.311 174.900 -0.026 0.000 1.198 6 G CA -0.656 44.397 45.100 -0.079 0.000 0.865 6 G HN 0.491 nan 8.290 nan 0.000 0.534 7 Y N 0.519 120.828 120.300 0.014 0.000 2.527 7 Y HA 0.415 4.919 4.550 -0.075 0.000 0.247 7 Y C 1.676 177.526 175.900 -0.083 0.000 1.138 7 Y CA -0.137 57.967 58.100 0.007 0.000 1.228 7 Y CB 1.071 39.518 38.460 -0.021 0.000 1.252 7 Y HN 0.637 nan 8.280 nan 0.000 0.531 8 G N 0.242 109.051 108.800 0.014 0.000 2.621 8 G HA2 0.065 3.987 3.960 -0.062 0.000 0.271 8 G HA3 0.065 3.987 3.960 -0.062 0.000 0.271 8 G C 0.826 175.700 174.900 -0.043 0.000 1.236 8 G CA -0.373 44.725 45.100 -0.004 0.000 0.958 8 G HN 0.190 nan 8.290 nan 0.000 0.512 9 K N -1.262 119.082 120.400 -0.095 0.000 2.152 9 K HA -0.151 4.131 4.320 -0.062 0.000 0.206 9 K C 1.847 178.263 176.600 -0.306 0.000 1.048 9 K CA 1.654 57.804 56.287 -0.227 0.000 0.933 9 K CB -0.093 32.186 32.500 -0.368 0.000 0.721 9 K HN 0.679 nan 8.250 nan 0.000 0.447 10 H N -1.578 117.431 119.070 -0.101 0.000 2.622 10 H HA 0.085 4.602 4.556 -0.065 0.000 0.269 10 H C 0.423 175.329 175.328 -0.704 0.000 0.977 10 H CA 0.635 56.473 56.048 -0.350 0.000 1.179 10 H CB 0.457 30.109 29.762 -0.184 0.000 1.458 10 H HN 0.336 nan 8.280 nan 0.000 0.531 11 N N -0.497 118.050 118.700 -0.255 0.000 2.167 11 N HA 0.101 4.803 4.740 -0.062 0.000 0.234 11 N C 0.651 176.279 175.510 0.196 0.000 1.312 11 N CA 0.226 53.233 53.050 -0.073 0.000 0.861 11 N CB 0.037 38.536 38.487 0.020 0.000 1.217 11 N HN 0.154 nan 8.380 nan 0.000 0.504 12 G N 1.211 110.062 108.800 0.086 0.000 2.535 12 G HA2 0.342 4.265 3.960 -0.062 0.000 0.282 12 G HA3 0.342 4.265 3.960 -0.062 0.000 0.282 12 G C -1.545 172.945 174.900 -0.685 0.000 1.350 12 G CA -1.224 43.817 45.100 -0.099 0.000 1.039 12 G HN -0.096 nan 8.290 nan 0.000 0.509 13 P HA -0.121 nan 4.420 nan 0.000 0.217 13 P C 1.566 178.400 177.300 -0.777 0.000 1.148 13 P CA 1.086 63.129 63.100 -1.762 0.000 0.834 13 P CB 0.244 31.284 31.700 -1.100 0.000 0.783 14 E N -1.840 118.104 120.200 -0.426 0.000 2.338 14 E HA -0.156 4.157 4.350 -0.062 0.000 0.197 14 E C 1.670 178.184 176.600 -0.142 0.000 1.007 14 E CA 1.011 57.265 56.400 -0.244 0.000 0.849 14 E CB -0.634 28.913 29.700 -0.256 0.000 0.774 14 E HN 0.553 nan 8.360 nan 0.000 0.506 15 H N -2.032 117.006 119.070 -0.053 0.000 2.595 15 H HA 0.007 4.527 4.556 -0.060 0.000 0.265 15 H C 1.369 176.795 175.328 0.163 0.000 0.953 15 H CA 0.052 56.139 56.048 0.065 0.000 1.197 15 H CB 0.165 29.976 29.762 0.082 0.000 1.438 15 H HN 0.208 nan 8.280 nan 0.000 0.531 16 W N 1.912 123.304 121.300 0.154 0.000 2.350 16 W HA -0.158 4.466 4.660 -0.061 0.000 0.289 16 W C 2.439 179.040 176.519 0.135 0.000 1.215 16 W CA 1.414 58.843 57.345 0.140 0.000 1.236 16 W CB -1.264 28.219 29.460 0.038 0.000 1.130 16 W HN 0.576 nan 8.180 nan 0.000 0.541 17 H N -0.690 118.551 119.070 0.284 0.000 2.457 17 H HA -0.059 4.460 4.556 -0.062 0.000 0.297 17 H C 1.856 177.250 175.328 0.110 0.000 1.092 17 H CA 1.933 58.084 56.048 0.172 0.000 1.309 17 H CB -0.649 29.164 29.762 0.086 0.000 1.382 17 H HN 0.033 nan 8.280 nan 0.000 0.535 18 K N 0.080 120.157 120.400 -0.538 0.000 2.026 18 K HA -0.116 4.166 4.320 -0.062 0.000 0.208 18 K C 1.374 177.846 176.600 -0.213 0.000 1.048 18 K CA 1.565 57.630 56.287 -0.370 0.000 0.929 18 K CB 0.091 32.395 32.500 -0.328 0.000 0.713 18 K HN 0.353 nan 8.250 nan 0.000 0.439 19 D N -0.728 119.536 120.400 -0.227 0.000 2.271 19 D HA 0.010 4.613 4.640 -0.062 0.000 0.206 19 D C -0.249 175.564 176.300 -0.812 0.000 0.967 19 D CA 0.805 54.487 54.000 -0.531 0.000 0.867 19 D CB 0.357 40.747 40.800 -0.683 0.000 0.960 19 D HN 0.038 nan 8.370 nan 0.000 0.509 20 F N 0.573 120.511 119.950 -0.020 0.000 2.564 20 F HA 0.277 4.766 4.527 -0.064 0.000 0.361 20 F C -1.653 174.172 175.800 0.041 0.000 1.161 20 F CA -1.960 56.032 58.000 -0.013 0.000 1.198 20 F CB 1.795 40.752 39.000 -0.070 0.000 1.424 20 F HN -0.220 nan 8.300 nan 0.000 0.517 21 P HA -0.215 nan 4.420 nan 0.000 0.218 21 P C 1.924 179.307 177.300 0.139 0.000 1.146 21 P CA 1.140 64.321 63.100 0.134 0.000 0.813 21 P CB 0.591 32.335 31.700 0.074 0.000 0.778 22 I N 0.287 120.938 120.570 0.135 0.000 2.800 22 I HA -0.171 3.961 4.170 -0.062 0.000 0.266 22 I C 2.142 178.331 176.117 0.120 0.000 1.249 22 I CA 0.541 61.907 61.300 0.110 0.000 1.458 22 I CB -0.955 37.101 38.000 0.093 0.000 1.093 22 I HN -0.134 nan 8.210 nan 0.000 0.466 23 A N -0.262 122.659 122.820 0.167 0.000 2.032 23 A HA -0.215 4.067 4.320 -0.062 0.000 0.221 23 A C 2.064 179.717 177.584 0.115 0.000 1.165 23 A CA 1.533 53.675 52.037 0.175 0.000 0.645 23 A CB -0.481 18.684 19.000 0.274 0.000 0.807 23 A HN 0.496 nan 8.150 nan 0.000 0.453 24 K N -0.154 120.302 120.400 0.093 0.000 2.498 24 K HA 0.237 4.520 4.320 -0.062 0.000 0.207 24 K C 0.894 177.518 176.600 0.040 0.000 1.033 24 K CA 0.082 56.393 56.287 0.039 0.000 1.138 24 K CB 0.529 33.032 32.500 0.004 0.000 0.860 24 K HN 0.398 nan 8.250 nan 0.000 0.490 25 G N 0.779 109.614 108.800 0.058 0.000 2.553 25 G HA2 -0.014 3.908 3.960 -0.062 0.000 0.278 25 G HA3 -0.014 3.908 3.960 -0.062 0.000 0.278 25 G C 0.532 175.463 174.900 0.051 0.000 1.349 25 G CA -0.314 44.819 45.100 0.055 0.000 1.037 25 G HN 0.068 nan 8.290 nan 0.000 0.508 26 E N -0.603 119.630 120.200 0.054 0.000 2.385 26 E HA -0.005 4.307 4.350 -0.062 0.000 0.194 26 E C 1.333 177.979 176.600 0.077 0.000 1.013 26 E CA 0.330 56.762 56.400 0.055 0.000 0.866 26 E CB 0.319 30.047 29.700 0.048 0.000 0.832 26 E HN 0.635 nan 8.360 nan 0.000 0.500 27 R N 0.610 121.168 120.500 0.096 0.000 2.701 27 R HA 0.277 4.580 4.340 -0.062 0.000 0.281 27 R C -0.125 176.277 176.300 0.170 0.000 1.367 27 R CA -0.406 55.779 56.100 0.142 0.000 1.510 27 R CB 0.371 30.756 30.300 0.143 0.000 1.306 27 R HN -0.235 nan 8.270 nan 0.000 0.682 28 Q N 0.860 120.746 119.800 0.143 0.000 2.260 28 Q HA 0.392 4.694 4.340 -0.062 0.000 0.242 28 Q C -0.470 175.628 176.000 0.164 0.000 0.932 28 Q CA -0.145 55.743 55.803 0.141 0.000 0.891 28 Q CB 2.111 30.906 28.738 0.095 0.000 1.222 28 Q HN 0.352 nan 8.270 nan 0.000 0.453 29 S N 1.989 117.780 115.700 0.152 0.000 2.568 29 S HA 0.642 5.074 4.470 -0.062 0.000 0.293 29 S C -2.378 172.201 174.600 -0.035 0.000 1.089 29 S CA -1.121 57.112 58.200 0.056 0.000 0.945 29 S CB 2.129 65.384 63.200 0.093 0.000 1.077 29 S HN 0.438 nan 8.310 nan 0.000 0.485 30 P HA 0.472 nan 4.420 nan 0.000 0.279 30 P C -0.886 176.223 177.300 -0.318 0.000 1.282 30 P CA -0.428 62.313 63.100 -0.599 0.000 0.788 30 P CB 0.570 31.779 31.700 -0.819 0.000 1.139 31 V N -4.102 115.610 119.914 -0.337 0.000 3.141 31 V HA 0.559 4.642 4.120 -0.062 0.000 0.312 31 V C -0.688 175.319 176.094 -0.145 0.000 1.157 31 V CA -1.099 61.063 62.300 -0.230 0.000 1.041 31 V CB 1.454 33.047 31.823 -0.383 0.000 1.071 31 V HN 0.396 nan 8.190 nan 0.000 0.441 32 D N 0.811 121.131 120.400 -0.133 0.000 2.308 32 D HA 0.412 5.014 4.640 -0.062 0.000 0.251 32 D C -0.367 175.828 176.300 -0.175 0.000 1.127 32 D CA -0.020 53.913 54.000 -0.112 0.000 0.876 32 D CB 0.836 41.578 40.800 -0.095 0.000 1.176 32 D HN 0.628 nan 8.370 nan 0.000 0.446 33 I N 3.680 124.125 120.570 -0.208 0.000 2.291 33 I HA 0.107 4.240 4.170 -0.062 0.000 0.290 33 I C 0.275 176.183 176.117 -0.347 0.000 1.050 33 I CA -0.391 60.686 61.300 -0.371 0.000 1.245 33 I CB 0.832 38.444 38.000 -0.648 0.000 1.405 33 I HN 0.346 nan 8.210 nan 0.000 0.478 34 D N 5.726 125.979 120.400 -0.244 0.000 2.393 34 D HA 0.017 4.620 4.640 -0.062 0.000 0.232 34 D C 1.404 177.607 176.300 -0.161 0.000 1.192 34 D CA -0.081 53.828 54.000 -0.152 0.000 0.882 34 D CB 1.279 42.035 40.800 -0.072 0.000 1.038 34 D HN 0.661 nan 8.370 nan 0.000 0.499 35 T N 1.306 115.744 114.554 -0.194 0.000 2.881 35 T HA -0.181 4.132 4.350 -0.062 0.000 0.270 35 T C 1.390 175.984 174.700 -0.176 0.000 1.068 35 T CA 0.992 62.994 62.100 -0.164 0.000 1.131 35 T CB -0.168 68.619 68.868 -0.135 0.000 0.871 35 T HN 0.497 nan 8.240 nan 0.000 0.479 36 H N 0.334 119.422 119.070 0.030 0.000 2.548 36 H HA 0.216 4.735 4.556 -0.062 0.000 0.265 36 H C 1.632 176.971 175.328 0.018 0.000 0.969 36 H CA 1.104 57.172 56.048 0.033 0.000 1.155 36 H CB 0.212 29.986 29.762 0.021 0.000 1.394 36 H HN 0.462 nan 8.280 nan 0.000 0.570 37 T N -0.168 114.432 114.554 0.076 0.000 3.023 37 T HA 0.238 4.551 4.350 -0.062 0.000 0.249 37 T C 1.157 175.873 174.700 0.026 0.000 1.050 37 T CA 0.158 62.282 62.100 0.041 0.000 1.088 37 T CB 0.264 69.139 68.868 0.012 0.000 0.946 37 T HN 0.290 nan 8.240 nan 0.000 0.480 38 A N 2.093 124.923 122.820 0.017 0.000 2.477 38 A HA 0.437 4.720 4.320 -0.062 0.000 0.246 38 A C 0.200 177.815 177.584 0.052 0.000 1.078 38 A CA 0.032 52.097 52.037 0.047 0.000 0.770 38 A CB 0.108 19.167 19.000 0.097 0.000 1.011 38 A HN 0.294 nan 8.150 nan 0.000 0.494 39 K N 2.239 122.663 120.400 0.040 0.000 2.244 39 K HA 0.334 4.617 4.320 -0.062 0.000 0.260 39 K C -0.865 175.731 176.600 -0.007 0.000 0.951 39 K CA -0.612 55.690 56.287 0.024 0.000 0.826 39 K CB 0.897 33.407 32.500 0.016 0.000 1.108 39 K HN 0.723 nan 8.250 nan 0.000 0.433 40 Y N 2.994 123.214 120.300 -0.133 0.000 2.717 40 Y HA -0.060 4.452 4.550 -0.063 0.000 0.330 40 Y C -0.331 175.505 175.900 -0.107 0.000 1.217 40 Y CA 0.423 58.413 58.100 -0.182 0.000 1.506 40 Y CB 0.620 38.978 38.460 -0.171 0.000 1.268 40 Y HN 0.547 nan 8.280 nan 0.000 0.561 41 D N 8.327 128.228 120.400 -0.831 0.000 2.453 41 D HA 0.294 4.897 4.640 -0.062 0.000 0.238 41 D C -2.195 173.579 176.300 -0.876 0.000 1.088 41 D CA -2.553 51.058 54.000 -0.649 0.000 0.854 41 D CB 1.844 42.471 40.800 -0.289 0.000 1.076 41 D HN 0.332 nan 8.370 nan 0.000 0.533 42 P HA -0.070 nan 4.420 nan 0.000 0.226 42 P C 1.111 178.292 177.300 -0.197 0.000 1.153 42 P CA 0.668 63.512 63.100 -0.426 0.000 0.777 42 P CB 0.225 31.816 31.700 -0.182 0.000 0.794 43 S N -1.819 113.775 115.700 -0.178 0.000 2.562 43 S HA 0.028 4.461 4.470 -0.062 0.000 0.221 43 S C 0.734 175.297 174.600 -0.063 0.000 0.975 43 S CA 0.029 58.175 58.200 -0.090 0.000 0.918 43 S CB -0.893 62.266 63.200 -0.068 0.000 0.772 43 S HN -0.104 nan 8.310 nan 0.000 0.531 44 L N 2.828 123.999 121.223 -0.085 0.000 2.360 44 L HA 0.413 4.715 4.340 -0.062 0.000 0.276 44 L C 0.342 177.219 176.870 0.012 0.000 1.121 44 L CA 0.324 55.155 54.840 -0.014 0.000 0.845 44 L CB 0.383 42.437 42.059 -0.008 0.000 1.143 44 L HN 0.171 nan 8.230 nan 0.000 0.452 45 K N 4.681 125.100 120.400 0.031 0.000 2.107 45 K HA 0.380 4.663 4.320 -0.062 0.000 0.251 45 K C -2.182 174.452 176.600 0.057 0.000 1.012 45 K CA -1.434 54.871 56.287 0.029 0.000 0.920 45 K CB 0.163 32.669 32.500 0.011 0.000 1.033 45 K HN 0.360 nan 8.250 nan 0.000 0.478 46 P HA -0.045 nan 4.420 nan 0.000 0.268 46 P C -0.689 176.633 177.300 0.036 0.000 1.205 46 P CA -0.082 63.050 63.100 0.053 0.000 0.771 46 P CB 0.454 32.167 31.700 0.023 0.000 0.858 47 L N 2.168 123.429 121.223 0.062 0.000 2.380 47 L HA 0.235 4.538 4.340 -0.062 0.000 0.273 47 L C 0.367 177.186 176.870 -0.086 0.000 1.138 47 L CA 0.228 55.044 54.840 -0.041 0.000 0.832 47 L CB 0.718 42.745 42.059 -0.054 0.000 1.124 47 L HN 0.375 nan 8.230 nan 0.000 0.454 48 S N 3.987 119.604 115.700 -0.138 0.000 2.640 48 S HA 0.491 4.923 4.470 -0.062 0.000 0.320 48 S C -0.842 173.623 174.600 -0.225 0.000 1.097 48 S CA -0.619 57.493 58.200 -0.148 0.000 1.092 48 S CB 1.033 64.168 63.200 -0.109 0.000 0.988 48 S HN 0.329 nan 8.310 nan 0.000 0.470 49 V N 5.070 124.818 119.914 -0.277 0.000 2.313 49 V HA 0.459 4.542 4.120 -0.062 0.000 0.278 49 V C -0.139 175.700 176.094 -0.424 0.000 1.017 49 V CA -0.621 61.399 62.300 -0.467 0.000 0.823 49 V CB 1.203 32.684 31.823 -0.570 0.000 1.010 49 V HN 0.862 nan 8.190 nan 0.000 0.443 50 S N 4.619 120.122 115.700 -0.328 0.000 2.505 50 S HA 0.464 4.897 4.470 -0.062 0.000 0.280 50 S C 0.091 174.718 174.600 0.045 0.000 1.197 50 S CA -0.428 57.691 58.200 -0.134 0.000 1.138 50 S CB 0.070 63.233 63.200 -0.061 0.000 1.010 50 S HN 0.747 nan 8.310 nan 0.000 0.480 51 Y N 1.078 121.360 120.300 -0.029 0.000 2.507 51 Y HA 0.031 4.546 4.550 -0.060 0.000 0.254 51 Y C 1.746 177.641 175.900 -0.008 0.000 1.171 51 Y CA -0.671 57.414 58.100 -0.025 0.000 1.238 51 Y CB 0.397 38.838 38.460 -0.032 0.000 1.148 51 Y HN 0.572 nan 8.280 nan 0.000 0.525 52 D N 0.447 120.924 120.400 0.129 0.000 2.149 52 D HA -0.239 4.364 4.640 -0.062 0.000 0.198 52 D C 1.305 177.648 176.300 0.071 0.000 0.990 52 D CA 1.139 55.184 54.000 0.074 0.000 0.839 52 D CB -0.077 40.746 40.800 0.039 0.000 0.948 52 D HN 0.327 nan 8.370 nan 0.000 0.460 53 Q N 0.178 120.027 119.800 0.081 0.000 2.220 53 Q HA 0.365 4.668 4.340 -0.062 0.000 0.205 53 Q C -0.273 175.785 176.000 0.097 0.000 0.865 53 Q CA -0.228 55.619 55.803 0.073 0.000 0.960 53 Q CB 0.683 29.455 28.738 0.058 0.000 1.097 53 Q HN 0.336 nan 8.270 nan 0.000 0.493 54 A N 0.117 123.009 122.820 0.119 0.000 2.540 54 A HA 0.293 4.575 4.320 -0.062 0.000 0.239 54 A C -0.156 177.578 177.584 0.249 0.000 1.061 54 A CA 0.334 52.472 52.037 0.169 0.000 0.758 54 A CB 0.286 19.354 19.000 0.113 0.000 0.991 54 A HN 0.219 nan 8.150 nan 0.000 0.502 55 T N 2.544 117.295 114.554 0.329 0.000 2.912 55 T HA 0.438 4.751 4.350 -0.062 0.000 0.326 55 T C 0.199 175.015 174.700 0.194 0.000 1.080 55 T CA -0.113 62.122 62.100 0.224 0.000 1.000 55 T CB 0.468 69.419 68.868 0.140 0.000 1.008 55 T HN 0.912 nan 8.240 nan 0.000 0.473 56 S N 3.269 118.956 115.700 -0.021 0.000 2.580 56 S HA 0.513 4.946 4.470 -0.062 0.000 0.274 56 S C 0.861 175.341 174.600 -0.201 0.000 1.329 56 S CA -0.835 57.087 58.200 -0.464 0.000 1.036 56 S CB 0.876 63.781 63.200 -0.493 0.000 0.919 56 S HN 0.580 nan 8.310 nan 0.000 0.515 57 L N 0.661 121.759 121.223 -0.207 0.000 2.588 57 L HA 0.398 4.700 4.340 -0.062 0.000 0.194 57 L C 0.642 177.485 176.870 -0.045 0.000 1.070 57 L CA -0.144 54.645 54.840 -0.085 0.000 0.852 57 L CB -0.072 41.955 42.059 -0.055 0.000 1.199 57 L HN 0.827 nan 8.230 nan 0.000 0.486 58 R N -0.595 119.867 120.500 -0.064 0.000 2.712 58 R HA 0.548 4.851 4.340 -0.062 0.000 0.272 58 R C -1.449 174.789 176.300 -0.103 0.000 1.032 58 R CA -0.586 55.503 56.100 -0.019 0.000 0.874 58 R CB 1.516 31.796 30.300 -0.034 0.000 1.256 58 R HN -0.020 nan 8.270 nan 0.000 0.468 59 I N 1.659 122.136 120.570 -0.155 0.000 2.433 59 I HA 0.576 4.709 4.170 -0.062 0.000 0.292 59 I C -1.545 174.465 176.117 -0.177 0.000 1.001 59 I CA -1.494 59.633 61.300 -0.288 0.000 1.119 59 I CB 1.735 39.339 38.000 -0.659 0.000 1.289 59 I HN 0.690 nan 8.210 nan 0.000 0.438 60 L N 8.211 129.369 121.223 -0.108 0.000 2.410 60 L HA 0.510 4.812 4.340 -0.062 0.000 0.270 60 L C -1.039 175.836 176.870 0.008 0.000 0.983 60 L CA -0.309 54.497 54.840 -0.057 0.000 0.822 60 L CB 1.642 43.672 42.059 -0.048 0.000 1.285 60 L HN 0.568 nan 8.230 nan 0.000 0.409 61 N N 2.865 121.563 118.700 -0.004 0.000 2.406 61 N HA 0.132 4.835 4.740 -0.062 0.000 0.251 61 N C -0.140 175.373 175.510 0.005 0.000 1.069 61 N CA -0.120 52.952 53.050 0.037 0.000 0.947 61 N CB 0.635 39.127 38.487 0.007 0.000 1.111 61 N HN 0.772 nan 8.380 nan 0.000 0.497 62 N N 2.890 121.601 118.700 0.019 0.000 2.251 62 N HA 0.150 4.853 4.740 -0.062 0.000 0.217 62 N C 0.981 176.384 175.510 -0.179 0.000 1.124 62 N CA 0.182 53.215 53.050 -0.028 0.000 0.843 62 N CB -0.041 38.473 38.487 0.045 0.000 1.024 62 N HN 0.609 nan 8.380 nan 0.000 0.501 63 G N -0.270 108.439 108.800 -0.152 0.000 2.184 63 G HA2 -0.328 3.594 3.960 -0.062 0.000 0.264 63 G HA3 -0.328 3.594 3.960 -0.062 0.000 0.264 63 G C 0.539 175.234 174.900 -0.341 0.000 0.975 63 G CA 0.857 45.804 45.100 -0.255 0.000 0.642 63 G HN 0.589 nan 8.290 nan 0.000 0.536 64 H N -1.112 118.051 119.070 0.156 0.000 2.573 64 H HA 0.623 5.178 4.556 -0.002 0.000 0.236 64 H C 1.347 176.833 175.328 0.264 0.000 0.907 64 H CA 1.207 57.418 56.048 0.272 0.000 1.058 64 H CB 0.485 30.354 29.762 0.178 0.000 1.417 64 H HN 0.986 nan 8.280 nan 0.000 0.425 65 A N 0.917 123.886 122.820 0.247 0.000 2.593 65 A HA 0.532 4.815 4.320 -0.062 0.000 0.304 65 A C -1.743 175.963 177.584 0.203 0.000 1.233 65 A CA -0.658 51.467 52.037 0.148 0.000 0.661 65 A CB 0.517 19.515 19.000 -0.003 0.000 1.338 65 A HN 0.121 nan 8.150 nan 0.000 0.495 66 F N -0.037 120.017 119.950 0.174 0.000 2.495 66 F HA 0.723 5.200 4.527 -0.085 0.000 0.327 66 F C -0.580 175.242 175.800 0.036 0.000 1.103 66 F CA -0.928 57.091 58.000 0.032 0.000 0.949 66 F CB 1.129 40.076 39.000 -0.088 0.000 1.142 66 F HN 0.458 nan 8.300 nan 0.000 0.457 67 N N 2.310 121.065 118.700 0.092 0.000 2.408 67 N HA 0.494 5.197 4.740 -0.062 0.000 0.280 67 N C -1.485 173.942 175.510 -0.138 0.000 1.002 67 N CA -0.950 52.085 53.050 -0.025 0.000 0.907 67 N CB 2.411 40.876 38.487 -0.037 0.000 1.161 67 N HN 0.441 nan 8.380 nan 0.000 0.488 68 V N 2.648 122.331 119.914 -0.385 0.000 2.368 68 V HA 0.133 4.216 4.120 -0.062 0.000 0.266 68 V C 0.058 175.893 176.094 -0.432 0.000 1.045 68 V CA -0.282 61.663 62.300 -0.593 0.000 0.899 68 V CB 0.450 31.580 31.823 -1.155 0.000 1.006 68 V HN 0.666 nan 8.190 nan 0.000 0.470 69 E N 4.200 124.212 120.200 -0.314 0.000 2.242 69 E HA 0.646 4.959 4.350 -0.062 0.000 0.275 69 E C -1.250 175.186 176.600 -0.274 0.000 1.002 69 E CA -0.380 55.932 56.400 -0.147 0.000 0.841 69 E CB 1.705 31.346 29.700 -0.097 0.000 1.109 69 E HN 0.496 nan 8.360 nan 0.000 0.394 70 F N 0.500 120.442 119.950 -0.013 0.000 2.561 70 F HA 0.194 4.684 4.527 -0.061 0.000 0.321 70 F C 0.200 176.028 175.800 0.047 0.000 1.065 70 F CA -1.052 56.965 58.000 0.028 0.000 0.934 70 F CB 1.397 40.413 39.000 0.028 0.000 1.215 70 F HN 0.297 nan 8.300 nan 0.000 0.471 71 D N 1.824 122.361 120.400 0.228 0.000 2.338 71 D HA 0.070 4.673 4.640 -0.062 0.000 0.255 71 D C -0.029 176.395 176.300 0.206 0.000 1.237 71 D CA 0.025 54.127 54.000 0.171 0.000 0.883 71 D CB 0.525 41.398 40.800 0.121 0.000 1.087 71 D HN 0.561 nan 8.370 nan 0.000 0.485 72 D N 0.888 121.426 120.400 0.231 0.000 2.501 72 D HA -0.061 4.541 4.640 -0.062 0.000 0.226 72 D C 0.854 177.333 176.300 0.298 0.000 1.198 72 D CA -0.199 53.972 54.000 0.285 0.000 0.830 72 D CB -0.329 40.761 40.800 0.483 0.000 1.014 72 D HN 0.184 nan 8.370 nan 0.000 0.496 73 S N -1.147 114.675 115.700 0.203 0.000 2.607 73 S HA 0.045 4.477 4.470 -0.062 0.000 0.224 73 S C 0.676 175.357 174.600 0.134 0.000 0.969 73 S CA -0.041 58.261 58.200 0.170 0.000 0.927 73 S CB -0.099 63.171 63.200 0.116 0.000 0.772 73 S HN 0.281 nan 8.310 nan 0.000 0.533 74 Q N 0.128 119.997 119.800 0.115 0.000 2.462 74 Q HA 0.324 4.626 4.340 -0.062 0.000 0.285 74 Q C -1.918 174.108 176.000 0.044 0.000 1.035 74 Q CA -0.891 54.955 55.803 0.073 0.000 0.799 74 Q CB 1.379 30.153 28.738 0.059 0.000 1.452 74 Q HN 0.062 nan 8.270 nan 0.000 0.404 75 D N 1.978 122.384 120.400 0.010 0.000 2.346 75 D HA 0.074 4.676 4.640 -0.062 0.000 0.267 75 D C -0.075 176.229 176.300 0.006 0.000 1.320 75 D CA 0.787 54.774 54.000 -0.022 0.000 0.951 75 D CB 0.676 41.452 40.800 -0.040 0.000 1.079 75 D HN 0.361 nan 8.370 nan 0.000 0.509 76 K N 0.969 121.381 120.400 0.020 0.000 2.847 76 K HA 0.341 4.624 4.320 -0.062 0.000 0.251 76 K C 0.249 176.885 176.600 0.060 0.000 1.299 76 K CA -0.395 55.918 56.287 0.045 0.000 0.926 76 K CB 0.179 32.719 32.500 0.068 0.000 1.824 76 K HN 0.196 nan 8.250 nan 0.000 0.388 77 A N 2.749 125.611 122.820 0.070 0.000 2.410 77 A HA 0.386 4.669 4.320 -0.062 0.000 0.292 77 A C -0.143 177.539 177.584 0.165 0.000 1.232 77 A CA -0.264 51.858 52.037 0.143 0.000 0.893 77 A CB -0.629 18.345 19.000 -0.043 0.000 1.131 77 A HN 0.213 nan 8.150 nan 0.000 0.530 78 V N 1.611 121.624 119.914 0.166 0.000 2.823 78 V HA 0.732 4.815 4.120 -0.062 0.000 0.312 78 V C -0.531 175.557 176.094 -0.009 0.000 1.072 78 V CA -1.034 61.313 62.300 0.078 0.000 0.937 78 V CB 1.806 33.622 31.823 -0.012 0.000 1.013 78 V HN 0.703 nan 8.190 nan 0.000 0.430 79 L N 4.540 125.708 121.223 -0.092 0.000 2.313 79 L HA 0.730 5.032 4.340 -0.062 0.000 0.283 79 L C -0.231 176.530 176.870 -0.183 0.000 1.013 79 L CA -0.385 54.278 54.840 -0.297 0.000 0.816 79 L CB 1.533 43.165 42.059 -0.712 0.000 1.236 79 L HN 1.115 nan 8.230 nan 0.000 0.419 80 K N 2.964 123.258 120.400 -0.177 0.000 2.430 80 K HA 0.847 5.130 4.320 -0.062 0.000 0.268 80 K C -0.037 176.483 176.600 -0.132 0.000 1.043 80 K CA -0.169 56.052 56.287 -0.109 0.000 0.899 80 K CB 1.743 34.210 32.500 -0.054 0.000 1.472 80 K HN 0.626 nan 8.250 nan 0.000 0.451 81 G N -0.413 108.335 108.800 -0.086 0.000 2.645 81 G HA2 0.116 4.038 3.960 -0.062 0.000 0.239 81 G HA3 0.116 4.038 3.960 -0.062 0.000 0.239 81 G C 0.620 175.464 174.900 -0.094 0.000 1.331 81 G CA 0.514 45.573 45.100 -0.069 0.000 0.890 81 G HN 1.804 nan 8.290 nan 0.000 0.572 82 G N -0.825 107.955 108.800 -0.033 0.000 2.583 82 G HA2 -0.076 3.847 3.960 -0.062 0.000 0.292 82 G HA3 -0.076 3.847 3.960 -0.062 0.000 0.292 82 G C -0.336 174.573 174.900 0.015 0.000 1.203 82 G CA 1.735 46.851 45.100 0.026 0.000 0.987 82 G HN 1.589 nan 8.290 nan 0.000 0.554 83 P HA 0.250 nan 4.420 nan 0.000 0.249 83 P C 0.657 177.925 177.300 -0.053 0.000 1.229 83 P CA 0.388 63.480 63.100 -0.014 0.000 0.788 83 P CB 0.025 31.722 31.700 -0.005 0.000 1.072 84 L N 0.521 121.684 121.223 -0.098 0.000 2.334 84 L HA 0.366 4.669 4.340 -0.062 0.000 0.277 84 L C 0.248 177.134 176.870 0.026 0.000 1.075 84 L CA -0.490 54.303 54.840 -0.078 0.000 0.804 84 L CB 0.641 42.567 42.059 -0.221 0.000 1.174 84 L HN -0.254 nan 8.230 nan 0.000 0.438 85 D N 2.283 122.747 120.400 0.107 0.000 2.303 85 D HA 0.544 5.147 4.640 -0.062 0.000 0.236 85 D C 0.500 176.854 176.300 0.090 0.000 1.068 85 D CA 0.428 54.472 54.000 0.073 0.000 0.830 85 D CB 1.922 42.750 40.800 0.046 0.000 1.109 85 D HN 0.767 nan 8.370 nan 0.000 0.496 86 G N 2.394 111.212 108.800 0.029 0.000 2.527 86 G HA2 -0.177 3.746 3.960 -0.062 0.000 0.227 86 G HA3 -0.177 3.746 3.960 -0.062 0.000 0.227 86 G C -0.537 174.369 174.900 0.010 0.000 1.291 86 G CA -0.556 44.528 45.100 -0.027 0.000 0.904 86 G HN 0.512 nan 8.290 nan 0.000 0.577 87 T N 0.577 115.074 114.554 -0.095 0.000 2.824 87 T HA 0.629 4.942 4.350 -0.062 0.000 0.282 87 T C -1.182 173.396 174.700 -0.202 0.000 0.993 87 T CA -0.090 61.963 62.100 -0.079 0.000 0.967 87 T CB 1.401 70.195 68.868 -0.124 0.000 0.960 87 T HN 0.517 nan 8.240 nan 0.000 0.441 88 Y N 1.600 121.786 120.300 -0.190 0.000 2.328 88 Y HA 0.476 4.988 4.550 -0.064 0.000 0.336 88 Y C 0.774 176.549 175.900 -0.207 0.000 0.960 88 Y CA -1.101 56.880 58.100 -0.198 0.000 1.134 88 Y CB 1.432 39.812 38.460 -0.135 0.000 1.166 88 Y HN 0.297 nan 8.280 nan 0.000 0.464 89 R N 2.724 123.007 120.500 -0.362 0.000 2.297 89 R HA 0.288 4.591 4.340 -0.062 0.000 0.308 89 R C -0.880 175.325 176.300 -0.157 0.000 1.029 89 R CA -1.040 54.838 56.100 -0.370 0.000 0.929 89 R CB 0.951 30.764 30.300 -0.813 0.000 1.046 89 R HN 0.559 nan 8.270 nan 0.000 0.461 90 L N 4.901 126.115 121.223 -0.015 0.000 2.534 90 L HA -0.000 4.302 4.340 -0.062 0.000 0.271 90 L C 0.606 177.425 176.870 -0.086 0.000 1.178 90 L CA 0.970 55.654 54.840 -0.260 0.000 0.907 90 L CB 0.326 42.095 42.059 -0.484 0.000 1.164 90 L HN 0.785 nan 8.230 nan 0.000 0.482 91 I N 2.703 123.288 120.570 0.024 0.000 3.445 91 I HA 0.154 4.287 4.170 -0.062 0.000 0.288 91 I C -0.147 176.083 176.117 0.188 0.000 1.198 91 I CA 0.096 61.513 61.300 0.195 0.000 1.417 91 I CB 0.302 38.476 38.000 0.290 0.000 1.205 91 I HN 0.898 nan 8.210 nan 0.000 0.448 92 Q N 0.332 120.206 119.800 0.122 0.000 2.578 92 Q HA 0.384 4.686 4.340 -0.062 0.000 0.284 92 Q C -1.264 174.849 176.000 0.188 0.000 0.960 92 Q CA -0.827 55.092 55.803 0.192 0.000 0.809 92 Q CB 1.392 30.169 28.738 0.065 0.000 1.462 92 Q HN 0.160 nan 8.270 nan 0.000 0.392 93 F N -1.009 119.062 119.950 0.201 0.000 2.593 93 F HA 0.933 5.426 4.527 -0.056 0.000 0.320 93 F C -0.718 175.089 175.800 0.013 0.000 1.060 93 F CA -0.611 57.404 58.000 0.025 0.000 0.940 93 F CB 1.912 40.880 39.000 -0.054 0.000 1.268 93 F HN 0.883 nan 8.300 nan 0.000 0.475 94 H N -0.729 118.399 119.070 0.097 0.000 2.918 94 H HA 0.604 5.126 4.556 -0.056 0.000 0.303 94 H C -2.301 172.849 175.328 -0.296 0.000 1.380 94 H CA -1.198 54.770 56.048 -0.133 0.000 1.134 94 H CB 1.583 31.274 29.762 -0.118 0.000 1.842 94 H HN 0.661 nan 8.280 nan 0.000 0.533 95 F N -0.078 119.838 119.950 -0.056 0.000 2.593 95 F HA 0.476 4.962 4.527 -0.070 0.000 0.320 95 F C 0.212 176.077 175.800 0.110 0.000 1.060 95 F CA -0.673 57.402 58.000 0.125 0.000 0.940 95 F CB 1.882 41.112 39.000 0.383 0.000 1.268 95 F HN 0.402 nan 8.300 nan 0.000 0.475 96 H N 0.202 119.599 119.070 0.545 0.000 2.538 96 H HA 0.378 4.900 4.556 -0.057 0.000 0.353 96 H C -1.407 174.258 175.328 0.562 0.000 1.109 96 H CA -0.904 55.373 56.048 0.382 0.000 1.192 96 H CB 2.098 32.038 29.762 0.296 0.000 1.555 96 H HN 0.832 nan 8.280 nan 0.000 0.518 97 W N 1.416 122.966 121.300 0.417 0.000 3.038 97 W HA 0.684 5.297 4.660 -0.080 0.000 0.347 97 W C -0.788 175.933 176.519 0.337 0.000 1.219 97 W CA -1.358 56.183 57.345 0.326 0.000 1.142 97 W CB 0.539 30.202 29.460 0.337 0.000 1.484 97 W HN 0.681 nan 8.180 nan 0.000 0.586 98 G N -0.209 108.857 108.800 0.444 0.000 2.552 98 G HA2 0.411 4.334 3.960 -0.062 0.000 0.324 98 G HA3 0.411 4.334 3.960 -0.062 0.000 0.324 98 G C 0.292 175.410 174.900 0.365 0.000 1.217 98 G CA -0.407 44.907 45.100 0.357 0.000 0.989 98 G HN 0.921 nan 8.290 nan 0.000 0.490 99 S N -1.269 114.604 115.700 0.289 0.000 2.527 99 S HA 0.236 4.669 4.470 -0.062 0.000 0.222 99 S C 0.584 175.290 174.600 0.177 0.000 0.985 99 S CA 0.255 58.592 58.200 0.228 0.000 0.921 99 S CB -0.121 63.192 63.200 0.190 0.000 0.772 99 S HN 0.203 nan 8.310 nan 0.000 0.529 100 L N 1.238 122.559 121.223 0.163 0.000 2.415 100 L HA 0.473 4.776 4.340 -0.062 0.000 0.256 100 L C -0.060 176.862 176.870 0.086 0.000 1.010 100 L CA -0.366 54.538 54.840 0.107 0.000 0.826 100 L CB 1.547 43.658 42.059 0.088 0.000 1.405 100 L HN -0.061 nan 8.230 nan 0.000 0.410 101 D N 1.309 121.740 120.400 0.053 0.000 2.218 101 D HA -0.083 4.520 4.640 -0.062 0.000 0.204 101 D C 1.708 178.010 176.300 0.002 0.000 0.976 101 D CA 1.413 55.432 54.000 0.032 0.000 0.853 101 D CB 0.245 41.054 40.800 0.015 0.000 0.939 101 D HN 0.846 nan 8.370 nan 0.000 0.481 102 G N -0.072 108.723 108.800 -0.009 0.000 2.776 102 G HA2 -0.058 3.865 3.960 -0.062 0.000 0.209 102 G HA3 -0.058 3.865 3.960 -0.062 0.000 0.209 102 G C 0.460 175.307 174.900 -0.089 0.000 1.145 102 G CA 0.140 45.211 45.100 -0.049 0.000 0.791 102 G HN 0.392 nan 8.290 nan 0.000 0.530 103 Q N -3.573 116.176 119.800 -0.085 0.000 2.534 103 Q HA 0.606 4.908 4.340 -0.062 0.000 0.290 103 Q C 0.091 175.936 176.000 -0.259 0.000 0.991 103 Q CA -0.535 55.122 55.803 -0.244 0.000 0.783 103 Q CB 1.517 30.161 28.738 -0.157 0.000 1.470 103 Q HN 0.354 nan 8.270 nan 0.000 0.406 104 G N 0.571 108.959 108.800 -0.687 0.000 3.345 104 G HA2 -0.166 3.757 3.960 -0.062 0.000 0.199 104 G HA3 -0.166 3.757 3.960 -0.062 0.000 0.199 104 G C 0.086 174.823 174.900 -0.272 0.000 1.057 104 G CA 0.064 44.923 45.100 -0.401 0.000 0.865 104 G HN 1.145 nan 8.290 nan 0.000 0.449 105 S N 0.556 116.160 115.700 -0.161 0.000 2.593 105 S HA 0.573 5.005 4.470 -0.062 0.000 0.269 105 S C 0.839 175.453 174.600 0.024 0.000 1.334 105 S CA 0.725 58.997 58.200 0.120 0.000 1.015 105 S CB 2.031 65.466 63.200 0.391 0.000 0.912 105 S HN 0.402 nan 8.310 nan 0.000 0.541 106 E N 0.706 121.016 120.200 0.183 0.000 2.065 106 E HA 0.039 4.352 4.350 -0.062 0.000 0.191 106 E C -0.124 176.480 176.600 0.007 0.000 0.960 106 E CA 0.379 56.844 56.400 0.109 0.000 0.824 106 E CB -0.216 29.490 29.700 0.010 0.000 0.793 106 E HN 0.785 nan 8.360 nan 0.000 0.459 107 H N 0.873 120.055 119.070 0.185 0.000 2.790 107 H HA 0.095 4.613 4.556 -0.063 0.000 0.358 107 H C 0.134 175.635 175.328 0.288 0.000 1.103 107 H CA 0.551 56.723 56.048 0.206 0.000 1.426 107 H CB 0.771 30.680 29.762 0.245 0.000 1.424 107 H HN 0.048 nan 8.280 nan 0.000 0.599 108 T N -0.937 113.745 114.554 0.213 0.000 2.924 108 T HA 0.630 4.943 4.350 -0.062 0.000 0.291 108 T C -0.775 173.907 174.700 -0.030 0.000 1.045 108 T CA -1.031 61.095 62.100 0.044 0.000 1.015 108 T CB 1.299 70.141 68.868 -0.042 0.000 1.103 108 T HN 0.276 nan 8.240 nan 0.000 0.496 109 V N 2.345 122.180 119.914 -0.131 0.000 2.376 109 V HA 0.339 4.422 4.120 -0.062 0.000 0.287 109 V C -0.530 175.475 176.094 -0.149 0.000 1.015 109 V CA -0.712 61.480 62.300 -0.180 0.000 0.834 109 V CB 0.857 32.602 31.823 -0.131 0.000 1.001 109 V HN 1.112 nan 8.190 nan 0.000 0.428 110 D N 5.059 125.373 120.400 -0.143 0.000 2.686 110 D HA -0.189 4.413 4.640 -0.062 0.000 0.235 110 D C 1.076 177.326 176.300 -0.083 0.000 1.160 110 D CA 0.972 54.922 54.000 -0.084 0.000 0.645 110 D CB -0.427 40.349 40.800 -0.040 0.000 1.039 110 D HN 0.845 nan 8.370 nan 0.000 0.423 111 K N -2.807 117.537 120.400 -0.093 0.000 3.547 111 K HA -0.263 4.020 4.320 -0.062 0.000 0.309 111 K C 0.594 177.121 176.600 -0.122 0.000 1.324 111 K CA 1.247 57.482 56.287 -0.088 0.000 0.988 111 K CB -1.305 31.157 32.500 -0.063 0.000 1.261 111 K HN 0.570 nan 8.250 nan 0.000 0.444 112 K N 2.607 122.907 120.400 -0.167 0.000 2.379 112 K HA 0.101 4.384 4.320 -0.062 0.000 0.284 112 K C -0.447 175.966 176.600 -0.311 0.000 1.044 112 K CA 0.202 56.333 56.287 -0.261 0.000 0.974 112 K CB 0.443 32.734 32.500 -0.348 0.000 0.962 112 K HN 0.000 nan 8.250 nan 0.000 0.474 113 K N 3.727 123.947 120.400 -0.300 0.000 2.201 113 K HA 0.161 4.443 4.320 -0.062 0.000 0.278 113 K C -0.787 175.612 176.600 -0.335 0.000 1.027 113 K CA -0.529 55.593 56.287 -0.275 0.000 0.909 113 K CB 0.765 33.093 32.500 -0.286 0.000 1.062 113 K HN 0.379 nan 8.250 nan 0.000 0.465 114 Y N 0.165 120.354 120.300 -0.185 0.000 2.334 114 Y HA 0.145 4.657 4.550 -0.063 0.000 0.325 114 Y C 1.469 177.345 175.900 -0.040 0.000 1.308 114 Y CA -0.047 57.997 58.100 -0.092 0.000 1.389 114 Y CB 0.940 39.394 38.460 -0.009 0.000 1.328 114 Y HN 0.727 nan 8.280 nan 0.000 0.532 115 A N 0.795 123.733 122.820 0.196 0.000 2.015 115 A HA 0.362 4.644 4.320 -0.062 0.000 0.219 115 A C 0.799 178.502 177.584 0.199 0.000 1.163 115 A CA 1.591 53.707 52.037 0.131 0.000 0.646 115 A CB -0.537 18.523 19.000 0.100 0.000 0.806 115 A HN 0.758 nan 8.150 nan 0.000 0.448 116 A N -1.788 121.200 122.820 0.280 0.000 2.564 116 A HA 0.669 4.952 4.320 -0.062 0.000 0.291 116 A C -1.084 176.740 177.584 0.400 0.000 1.102 116 A CA -0.211 52.048 52.037 0.371 0.000 0.660 116 A CB 0.679 19.914 19.000 0.392 0.000 1.283 116 A HN 0.210 nan 8.150 nan 0.000 0.430 117 E N -0.148 120.306 120.200 0.423 0.000 2.291 117 E HA 0.497 4.809 4.350 -0.062 0.000 0.276 117 E C -2.046 174.642 176.600 0.147 0.000 0.896 117 E CA -0.627 55.929 56.400 0.259 0.000 0.774 117 E CB 1.773 31.594 29.700 0.201 0.000 1.227 117 E HN 0.770 nan 8.360 nan 0.000 0.413 118 L N 4.577 125.807 121.223 0.012 0.000 2.289 118 L HA 0.425 4.727 4.340 -0.062 0.000 0.285 118 L C -1.427 175.345 176.870 -0.163 0.000 1.049 118 L CA -0.036 54.619 54.840 -0.309 0.000 0.804 118 L CB 0.913 42.777 42.059 -0.324 0.000 1.195 118 L HN 0.625 nan 8.230 nan 0.000 0.428 119 H N 5.540 124.446 119.070 -0.273 0.000 2.587 119 H HA 0.462 4.979 4.556 -0.064 0.000 0.325 119 H C -1.039 174.169 175.328 -0.200 0.000 1.012 119 H CA -0.844 55.101 56.048 -0.172 0.000 1.213 119 H CB 1.330 30.991 29.762 -0.168 0.000 1.431 119 H HN 0.493 nan 8.280 nan 0.000 0.492 120 L N 4.664 125.928 121.223 0.068 0.000 2.262 120 L HA 0.272 4.575 4.340 -0.062 0.000 0.288 120 L C -0.447 176.399 176.870 -0.040 0.000 1.035 120 L CA -0.679 54.182 54.840 0.036 0.000 0.820 120 L CB 1.111 43.238 42.059 0.114 0.000 1.204 120 L HN 0.359 nan 8.230 nan 0.000 0.424 121 V N 2.738 122.582 119.914 -0.116 0.000 2.407 121 V HA 0.388 4.471 4.120 -0.062 0.000 0.278 121 V C -0.558 175.444 176.094 -0.154 0.000 1.037 121 V CA -0.667 61.628 62.300 -0.008 0.000 0.900 121 V CB 0.978 32.900 31.823 0.165 0.000 0.983 121 V HN 0.632 nan 8.190 nan 0.000 0.459 122 H N 3.387 122.554 119.070 0.163 0.000 2.717 122 H HA 0.581 5.101 4.556 -0.060 0.000 0.366 122 H C -0.754 174.796 175.328 0.371 0.000 1.132 122 H CA -0.678 55.485 56.048 0.192 0.000 1.180 122 H CB 1.434 31.255 29.762 0.100 0.000 1.678 122 H HN 0.795 nan 8.280 nan 0.000 0.537 123 W N 1.497 123.020 121.300 0.371 0.000 2.627 123 W HA 0.434 5.056 4.660 -0.063 0.000 0.339 123 W C -0.521 176.019 176.519 0.035 0.000 1.058 123 W CA -0.923 56.576 57.345 0.256 0.000 1.223 123 W CB 0.786 30.396 29.460 0.250 0.000 1.389 123 W HN 0.459 nan 8.180 nan 0.000 0.541 124 N N 3.160 121.841 118.700 -0.031 0.000 2.438 124 N HA -0.023 4.680 4.740 -0.062 0.000 0.267 124 N C 0.653 176.057 175.510 -0.177 0.000 1.222 124 N CA 0.547 53.236 53.050 -0.602 0.000 0.930 124 N CB 0.803 38.971 38.487 -0.532 0.000 1.083 124 N HN 0.539 nan 8.380 nan 0.000 0.476 128 Y N 1.629 121.970 120.300 0.068 0.000 2.468 128 Y HA 0.307 4.819 4.550 -0.063 0.000 0.268 128 Y C 1.758 177.706 175.900 0.079 0.000 1.177 128 Y CA 0.161 58.297 58.100 0.059 0.000 1.265 128 Y CB 1.332 39.806 38.460 0.022 0.000 1.103 128 Y HN 0.439 nan 8.280 nan 0.000 0.522 129 G N 1.091 110.056 108.800 0.275 0.000 2.779 129 G HA2 -0.386 3.537 3.960 -0.062 0.000 0.230 129 G HA3 -0.386 3.537 3.960 -0.062 0.000 0.230 129 G C -0.070 174.865 174.900 0.058 0.000 1.243 129 G CA 0.965 46.189 45.100 0.207 0.000 0.769 129 G HN 0.515 nan 8.290 nan 0.000 0.516 130 D N -1.944 118.315 120.400 -0.235 0.000 2.643 130 D HA 0.561 5.163 4.640 -0.062 0.000 0.283 130 D C 0.609 176.397 176.300 -0.854 0.000 1.242 130 D CA -0.287 53.230 54.000 -0.806 0.000 0.863 130 D CB -0.068 40.499 40.800 -0.387 0.000 1.382 130 D HN 0.251 nan 8.370 nan 0.000 0.444 131 F N 0.813 120.043 119.950 -1.199 0.000 2.095 131 F HA 0.055 4.547 4.527 -0.058 0.000 0.298 131 F C 2.211 177.824 175.800 -0.312 0.000 1.104 131 F CA 2.546 60.106 58.000 -0.732 0.000 1.232 131 F CB -0.375 38.273 39.000 -0.585 0.000 0.987 131 F HN 0.510 nan 8.300 nan 0.000 0.475 132 G N -0.073 108.641 108.800 -0.142 0.000 2.450 132 G HA2 -0.260 3.662 3.960 -0.062 0.000 0.220 132 G HA3 -0.260 3.662 3.960 -0.062 0.000 0.220 132 G C 1.644 176.423 174.900 -0.202 0.000 1.130 132 G CA 0.836 45.858 45.100 -0.131 0.000 0.760 132 G HN 0.182 nan 8.290 nan 0.000 0.557 133 K N 0.884 121.168 120.400 -0.193 0.000 2.062 133 K HA 0.255 4.538 4.320 -0.062 0.000 0.205 133 K C 2.814 179.260 176.600 -0.256 0.000 1.051 133 K CA 1.005 57.192 56.287 -0.167 0.000 0.941 133 K CB -0.889 31.569 32.500 -0.072 0.000 0.719 133 K HN 0.203 nan 8.250 nan 0.000 0.440 134 A N 0.835 123.513 122.820 -0.235 0.000 1.940 134 A HA -0.132 4.151 4.320 -0.062 0.000 0.219 134 A C 2.039 179.422 177.584 -0.334 0.000 1.176 134 A CA 1.934 53.842 52.037 -0.216 0.000 0.631 134 A CB -0.865 18.149 19.000 0.024 0.000 0.814 134 A HN 0.163 nan 8.150 nan 0.000 0.446 135 V N -2.674 116.979 119.914 -0.435 0.000 3.444 135 V HA -0.063 4.020 4.120 -0.062 0.000 0.271 135 V C 1.250 177.197 176.094 -0.245 0.000 1.188 135 V CA 1.660 63.740 62.300 -0.367 0.000 1.168 135 V CB -0.993 30.561 31.823 -0.449 0.000 0.810 135 V HN 0.620 nan 8.190 nan 0.000 0.500 136 Q N 0.109 119.753 119.800 -0.261 0.000 2.247 136 Q HA 0.281 4.584 4.340 -0.062 0.000 0.204 136 Q C -0.154 175.700 176.000 -0.243 0.000 0.872 136 Q CA -0.018 55.660 55.803 -0.208 0.000 0.951 136 Q CB 0.471 29.099 28.738 -0.184 0.000 1.099 136 Q HN 0.652 nan 8.270 nan 0.000 0.501 137 Q N -0.391 119.224 119.800 -0.309 0.000 2.365 137 Q HA 0.251 4.554 4.340 -0.062 0.000 0.269 137 Q C -2.176 173.736 176.000 -0.147 0.000 1.061 137 Q CA -2.276 53.330 55.803 -0.328 0.000 0.816 137 Q CB 1.454 29.728 28.738 -0.773 0.000 1.325 137 Q HN -0.133 nan 8.270 nan 0.000 0.446 138 P HA -0.128 nan 4.420 nan 0.000 0.220 138 P C 0.145 177.469 177.300 0.040 0.000 1.148 138 P CA 1.320 64.419 63.100 -0.003 0.000 0.803 138 P CB 0.328 32.038 31.700 0.018 0.000 0.782 139 D N -2.192 118.263 120.400 0.092 0.000 2.696 139 D HA 0.153 4.756 4.640 -0.062 0.000 0.269 139 D C 1.442 177.926 176.300 0.306 0.000 1.319 139 D CA -0.440 53.675 54.000 0.191 0.000 0.826 139 D CB -0.878 40.051 40.800 0.215 0.000 1.086 139 D HN 0.009 nan 8.370 nan 0.000 0.481 140 G N 0.131 109.037 108.800 0.178 0.000 2.430 140 G HA2 0.154 4.077 3.960 -0.062 0.000 0.216 140 G HA3 0.154 4.077 3.960 -0.062 0.000 0.216 140 G C 0.611 175.677 174.900 0.277 0.000 1.146 140 G CA 0.211 45.428 45.100 0.194 0.000 0.793 140 G HN 0.286 nan 8.290 nan 0.000 0.537 141 L N -0.041 121.322 121.223 0.233 0.000 2.341 141 L HA 0.754 5.056 4.340 -0.062 0.000 0.267 141 L C -0.603 176.325 176.870 0.097 0.000 1.009 141 L CA -1.130 53.854 54.840 0.239 0.000 0.819 141 L CB 2.418 44.513 42.059 0.060 0.000 1.323 141 L HN 0.029 nan 8.230 nan 0.000 0.425 142 A N 2.035 124.853 122.820 -0.003 0.000 2.343 142 A HA 0.762 5.045 4.320 -0.062 0.000 0.308 142 A C -1.076 176.367 177.584 -0.236 0.000 1.092 142 A CA -0.459 51.352 52.037 -0.376 0.000 0.751 142 A CB 1.642 20.130 19.000 -0.854 0.000 1.203 142 A HN 0.351 nan 8.150 nan 0.000 0.452 143 V N 3.697 123.309 119.914 -0.503 0.000 2.409 143 V HA 0.356 4.438 4.120 -0.062 0.000 0.291 143 V C -0.105 175.802 176.094 -0.312 0.000 1.020 143 V CA -0.511 61.500 62.300 -0.481 0.000 0.848 143 V CB 1.584 32.749 31.823 -1.096 0.000 0.990 143 V HN 0.832 nan 8.190 nan 0.000 0.430 144 L N 4.551 125.748 121.223 -0.043 0.000 2.278 144 L HA 0.639 4.941 4.340 -0.062 0.000 0.287 144 L C 0.677 177.622 176.870 0.125 0.000 1.072 144 L CA 0.037 54.884 54.840 0.011 0.000 0.819 144 L CB 0.899 42.995 42.059 0.062 0.000 1.176 144 L HN 0.828 nan 8.230 nan 0.000 0.435 145 G N 6.121 115.024 108.800 0.172 0.000 2.372 145 G HA2 0.635 4.557 3.960 -0.062 0.000 0.323 145 G HA3 0.635 4.557 3.960 -0.062 0.000 0.323 145 G C -0.824 174.041 174.900 -0.059 0.000 1.152 145 G CA -0.432 44.805 45.100 0.228 0.000 0.906 145 G HN 0.564 nan 8.290 nan 0.000 0.460 146 I N 1.646 122.155 120.570 -0.102 0.000 2.499 146 I HA 0.299 4.431 4.170 -0.062 0.000 0.288 146 I C -0.813 175.190 176.117 -0.190 0.000 1.048 146 I CA -0.682 60.523 61.300 -0.158 0.000 1.062 146 I CB 2.091 40.069 38.000 -0.036 0.000 1.238 146 I HN 0.251 nan 8.210 nan 0.000 0.426 147 F N 5.931 125.839 119.950 -0.071 0.000 2.429 147 F HA 0.333 4.822 4.527 -0.063 0.000 0.348 147 F C -0.005 175.720 175.800 -0.125 0.000 1.109 147 F CA -0.291 57.570 58.000 -0.231 0.000 1.232 147 F CB 0.499 38.955 39.000 -0.907 0.000 1.157 147 F HN 0.153 nan 8.300 nan 0.000 0.564 148 L N 3.489 124.840 121.223 0.213 0.000 2.322 148 L HA 0.476 4.779 4.340 -0.062 0.000 0.281 148 L C -0.473 176.538 176.870 0.236 0.000 1.014 148 L CA -0.747 54.204 54.840 0.185 0.000 0.815 148 L CB 1.584 43.748 42.059 0.176 0.000 1.247 148 L HN 0.579 nan 8.230 nan 0.000 0.421 149 K N 1.625 122.144 120.400 0.199 0.000 2.340 149 K HA 0.812 5.094 4.320 -0.062 0.000 0.244 149 K C -1.152 175.498 176.600 0.083 0.000 0.973 149 K CA -0.824 55.580 56.287 0.194 0.000 0.828 149 K CB 1.474 34.122 32.500 0.247 0.000 1.226 149 K HN 0.107 nan 8.250 nan 0.000 0.437 150 V N 1.603 121.547 119.914 0.050 0.000 2.432 150 V HA 0.624 4.706 4.120 -0.062 0.000 0.271 150 V C 0.507 176.609 176.094 0.013 0.000 1.046 150 V CA 0.629 62.934 62.300 0.009 0.000 0.945 150 V CB 0.157 31.977 31.823 -0.004 0.000 0.992 150 V HN 1.046 nan 8.190 nan 0.000 0.471 151 G N 3.619 112.421 108.800 0.004 0.000 3.074 151 G HA2 0.263 4.186 3.960 -0.062 0.000 0.127 151 G HA3 0.263 4.186 3.960 -0.062 0.000 0.127 151 G C -0.037 174.863 174.900 -0.000 0.000 1.216 151 G CA 0.296 45.400 45.100 0.006 0.000 1.390 151 G HN 0.830 nan 8.290 nan 0.000 0.676 152 S N 0.649 116.353 115.700 0.005 0.000 2.585 152 S HA 0.647 5.079 4.470 -0.062 0.000 0.273 152 S C 0.587 175.188 174.600 0.000 0.000 1.339 152 S CA 0.501 58.703 58.200 0.003 0.000 1.028 152 S CB 1.263 64.468 63.200 0.009 0.000 0.906 152 S HN 1.776 nan 8.310 nan 0.000 0.528 153 A N 1.478 124.298 122.820 -0.002 0.000 2.483 153 A HA 0.417 4.700 4.320 -0.062 0.000 0.238 153 A C 0.319 177.910 177.584 0.013 0.000 1.070 153 A CA -0.346 51.690 52.037 -0.003 0.000 0.770 153 A CB -0.106 18.894 19.000 -0.000 0.000 1.008 153 A HN 0.803 nan 8.150 nan 0.000 0.497 154 K N 2.737 123.148 120.400 0.020 0.000 2.266 154 K HA 0.428 4.711 4.320 -0.062 0.000 0.274 154 K C -2.216 174.424 176.600 0.067 0.000 1.090 154 K CA -2.207 54.108 56.287 0.047 0.000 0.925 154 K CB 0.989 33.528 32.500 0.065 0.000 1.225 154 K HN 0.289 nan 8.250 nan 0.000 0.458 155 P HA -0.121 nan 4.420 nan 0.000 0.216 155 P C 0.871 178.233 177.300 0.103 0.000 1.150 155 P CA 1.145 64.284 63.100 0.065 0.000 0.843 155 P CB 0.270 31.997 31.700 0.045 0.000 0.787 156 G N -0.854 108.013 108.800 0.111 0.000 2.679 156 G HA2 -0.161 3.762 3.960 -0.062 0.000 0.212 156 G HA3 -0.161 3.762 3.960 -0.062 0.000 0.212 156 G C 1.260 176.354 174.900 0.323 0.000 1.137 156 G CA 0.094 45.285 45.100 0.152 0.000 0.787 156 G HN 0.229 nan 8.290 nan 0.000 0.534 157 L N -0.233 121.158 121.223 0.280 0.000 2.446 157 L HA 0.281 4.583 4.340 -0.062 0.000 0.219 157 L C 2.480 179.518 176.870 0.281 0.000 1.116 157 L CA 1.008 56.048 54.840 0.333 0.000 0.844 157 L CB 0.046 42.233 42.059 0.214 0.000 0.970 157 L HN 0.175 nan 8.230 nan 0.000 0.457 158 Q N 0.214 120.143 119.800 0.216 0.000 2.124 158 Q HA -0.215 4.088 4.340 -0.062 0.000 0.202 158 Q C 2.081 178.188 176.000 0.179 0.000 0.977 158 Q CA 1.825 57.719 55.803 0.150 0.000 0.850 158 Q CB -0.045 28.755 28.738 0.103 0.000 0.901 158 Q HN 0.458 nan 8.270 nan 0.000 0.429 159 K N -1.051 119.515 120.400 0.276 0.000 2.103 159 K HA -0.121 4.162 4.320 -0.062 0.000 0.207 159 K C 1.959 178.776 176.600 0.363 0.000 1.048 159 K CA 1.462 57.938 56.287 0.315 0.000 0.930 159 K CB -0.151 32.585 32.500 0.393 0.000 0.716 159 K HN 0.056 nan 8.250 nan 0.000 0.444 160 V N 0.745 120.847 119.914 0.313 0.000 2.261 160 V HA -0.233 3.850 4.120 -0.062 0.000 0.246 160 V C 2.233 178.238 176.094 -0.147 0.000 1.047 160 V CA 1.526 63.828 62.300 0.003 0.000 1.015 160 V CB -0.369 31.484 31.823 0.052 0.000 0.642 160 V HN 0.087 nan 8.190 nan 0.000 0.446 161 V N 0.360 120.267 119.914 -0.011 0.000 2.282 161 V HA -0.310 3.773 4.120 -0.062 0.000 0.249 161 V C 2.236 178.280 176.094 -0.083 0.000 1.057 161 V CA 2.373 64.648 62.300 -0.042 0.000 1.032 161 V CB -0.713 31.128 31.823 0.029 0.000 0.645 161 V HN 0.582 nan 8.190 nan 0.000 0.447 162 D N -0.844 119.545 120.400 -0.018 0.000 2.264 162 D HA -0.080 4.523 4.640 -0.062 0.000 0.208 162 D C 1.867 178.140 176.300 -0.044 0.000 0.966 162 D CA 0.890 54.882 54.000 -0.014 0.000 0.864 162 D CB 0.186 41.006 40.800 0.035 0.000 0.933 162 D HN 0.366 nan 8.370 nan 0.000 0.499 163 V N 0.578 120.443 119.914 -0.083 0.000 3.506 163 V HA 0.012 4.095 4.120 -0.062 0.000 0.263 163 V C 2.103 178.048 176.094 -0.248 0.000 1.203 163 V CA 0.288 62.514 62.300 -0.124 0.000 1.133 163 V CB -0.034 31.742 31.823 -0.079 0.000 0.802 163 V HN 0.136 nan 8.190 nan 0.000 0.459 164 L N -0.446 120.583 121.223 -0.324 0.000 2.191 164 L HA -0.157 4.145 4.340 -0.062 0.000 0.212 164 L C 2.236 178.964 176.870 -0.236 0.000 1.103 164 L CA 1.448 56.054 54.840 -0.389 0.000 0.769 164 L CB -0.709 41.074 42.059 -0.461 0.000 0.908 164 L HN 0.321 nan 8.230 nan 0.000 0.438 165 D N 0.082 120.386 120.400 -0.161 0.000 2.133 165 D HA -0.179 4.424 4.640 -0.062 0.000 0.195 165 D C 2.344 178.585 176.300 -0.098 0.000 0.997 165 D CA 1.863 55.799 54.000 -0.106 0.000 0.840 165 D CB -0.022 40.734 40.800 -0.074 0.000 0.947 165 D HN 0.380 nan 8.370 nan 0.000 0.452 166 S N -0.044 115.590 115.700 -0.109 0.000 2.522 166 S HA -0.052 4.380 4.470 -0.062 0.000 0.227 166 S C 1.463 176.001 174.600 -0.103 0.000 0.986 166 S CA 0.024 58.170 58.200 -0.090 0.000 0.929 166 S CB -0.449 62.705 63.200 -0.077 0.000 0.769 166 S HN 0.459 nan 8.310 nan 0.000 0.529 167 I N -2.402 118.085 120.570 -0.139 0.000 3.176 167 I HA 0.510 4.642 4.170 -0.062 0.000 0.339 167 I C 0.989 177.039 176.117 -0.111 0.000 1.505 167 I CA -0.778 60.443 61.300 -0.131 0.000 0.969 167 I CB 0.491 38.388 38.000 -0.172 0.000 1.636 167 I HN -0.068 nan 8.210 nan 0.000 0.523 168 K N 1.644 121.991 120.400 -0.088 0.000 2.063 168 K HA -0.068 4.215 4.320 -0.062 0.000 0.208 168 K C 0.705 177.279 176.600 -0.044 0.000 1.048 168 K CA 1.946 58.192 56.287 -0.068 0.000 0.928 168 K CB 0.080 32.549 32.500 -0.052 0.000 0.713 168 K HN 0.716 nan 8.250 nan 0.000 0.442 169 T N -1.605 112.926 114.554 -0.038 0.000 2.942 169 T HA 0.244 4.556 4.350 -0.062 0.000 0.289 169 T C -0.659 174.025 174.700 -0.026 0.000 1.044 169 T CA -1.106 60.980 62.100 -0.023 0.000 1.023 169 T CB 1.916 70.772 68.868 -0.019 0.000 1.123 169 T HN 0.070 nan 8.240 nan 0.000 0.512 170 K N 0.182 120.568 120.400 -0.022 0.000 2.511 170 K HA 0.284 4.566 4.320 -0.062 0.000 0.280 170 K C 1.414 177.985 176.600 -0.047 0.000 1.008 170 K CA 1.386 57.647 56.287 -0.043 0.000 1.050 170 K CB -0.685 31.776 32.500 -0.065 0.000 0.889 170 K HN 1.124 nan 8.250 nan 0.000 0.484 171 G N 3.240 112.010 108.800 -0.050 0.000 2.234 171 G HA2 -0.260 3.662 3.960 -0.062 0.000 0.235 171 G HA3 -0.260 3.662 3.960 -0.062 0.000 0.235 171 G C -0.382 174.493 174.900 -0.042 0.000 0.997 171 G CA 0.120 45.193 45.100 -0.046 0.000 0.623 171 G HN 0.609 nan 8.290 nan 0.000 0.514 172 K N 1.320 121.694 120.400 -0.044 0.000 2.270 172 K HA 0.542 4.825 4.320 -0.062 0.000 0.276 172 K C 0.389 176.954 176.600 -0.060 0.000 1.023 172 K CA 0.586 56.843 56.287 -0.050 0.000 0.955 172 K CB 1.331 33.798 32.500 -0.055 0.000 0.975 172 K HN 0.571 nan 8.250 nan 0.000 0.471 173 S N 0.044 115.708 115.700 -0.061 0.000 2.627 173 S HA 0.833 5.266 4.470 -0.062 0.000 0.283 173 S C -1.258 173.301 174.600 -0.068 0.000 1.127 173 S CA -1.020 57.137 58.200 -0.072 0.000 0.863 173 S CB 2.150 65.315 63.200 -0.059 0.000 1.121 173 S HN 0.685 nan 8.310 nan 0.000 0.479 174 A N 0.636 123.411 122.820 -0.076 0.000 2.515 174 A HA 0.647 4.929 4.320 -0.062 0.000 0.298 174 A C -0.896 176.691 177.584 0.006 0.000 1.059 174 A CA -0.698 51.315 52.037 -0.040 0.000 0.698 174 A CB 1.220 20.190 19.000 -0.050 0.000 1.289 174 A HN 0.916 nan 8.150 nan 0.000 0.404 175 D N 0.323 120.741 120.400 0.030 0.000 2.533 175 D HA 0.130 4.732 4.640 -0.062 0.000 0.236 175 D C -1.330 175.065 176.300 0.158 0.000 1.137 175 D CA 1.166 55.198 54.000 0.054 0.000 0.867 175 D CB 0.205 41.021 40.800 0.026 0.000 1.170 175 D HN 0.323 nan 8.370 nan 0.000 0.474 176 F N 3.010 122.905 119.950 -0.091 0.000 2.664 176 F HA 0.090 4.587 4.527 -0.049 0.000 0.353 176 F C -0.119 175.633 175.800 -0.080 0.000 1.498 176 F CA -0.503 57.438 58.000 -0.098 0.000 1.109 176 F CB 0.460 39.361 39.000 -0.166 0.000 1.728 176 F HN 0.098 nan 8.300 nan 0.000 0.580 177 T N -1.817 112.647 114.554 -0.150 0.000 2.899 177 T HA 0.327 4.640 4.350 -0.062 0.000 0.284 177 T C 0.498 175.098 174.700 -0.165 0.000 1.004 177 T CA -0.220 61.803 62.100 -0.128 0.000 1.043 177 T CB 1.137 69.966 68.868 -0.064 0.000 1.013 177 T HN 0.429 nan 8.240 nan 0.000 0.518 178 N N -1.586 117.065 118.700 -0.082 0.000 2.741 178 N HA -0.188 4.515 4.740 -0.062 0.000 0.250 178 N C -0.869 174.607 175.510 -0.056 0.000 1.115 178 N CA 0.580 53.598 53.050 -0.053 0.000 0.724 178 N CB -1.952 36.501 38.487 -0.055 0.000 1.090 178 N HN 0.669 nan 8.380 nan 0.000 0.558 179 F N 1.599 121.424 119.950 -0.209 0.000 2.438 179 F HA 0.320 4.815 4.527 -0.054 0.000 0.356 179 F C 0.329 176.201 175.800 0.120 0.000 1.099 179 F CA -0.879 57.050 58.000 -0.117 0.000 1.185 179 F CB 0.700 39.584 39.000 -0.193 0.000 1.115 179 F HN -0.025 nan 8.300 nan 0.000 0.526 180 D N 8.662 128.627 120.400 -0.727 0.000 2.412 180 D HA 0.270 4.872 4.640 -0.062 0.000 0.224 180 D C -1.819 174.139 176.300 -0.569 0.000 1.093 180 D CA -2.452 51.300 54.000 -0.414 0.000 0.850 180 D CB 1.636 42.285 40.800 -0.252 0.000 1.046 180 D HN 0.296 nan 8.370 nan 0.000 0.507 181 P HA -0.028 nan 4.420 nan 0.000 0.233 181 P C 1.051 178.387 177.300 0.060 0.000 1.167 181 P CA 0.269 63.376 63.100 0.011 0.000 0.770 181 P CB 0.437 32.100 31.700 -0.061 0.000 0.837 182 R N -0.086 120.462 120.500 0.079 0.000 2.200 182 R HA -0.031 4.271 4.340 -0.062 0.000 0.234 182 R C 2.340 178.658 176.300 0.030 0.000 1.127 182 R CA 1.365 57.525 56.100 0.099 0.000 0.989 182 R CB -0.962 29.374 30.300 0.060 0.000 0.869 182 R HN 0.239 nan 8.270 nan 0.000 0.459 183 G N -0.008 108.776 108.800 -0.027 0.000 2.920 183 G HA2 -0.030 3.892 3.960 -0.062 0.000 0.208 183 G HA3 -0.030 3.892 3.960 -0.062 0.000 0.208 183 G C 1.080 176.017 174.900 0.061 0.000 1.159 183 G CA -0.032 45.065 45.100 -0.004 0.000 0.784 183 G HN 0.163 nan 8.290 nan 0.000 0.535 184 L N -0.081 121.186 121.223 0.074 0.000 2.693 184 L HA 0.391 4.694 4.340 -0.062 0.000 0.235 184 L C 0.472 177.381 176.870 0.065 0.000 1.127 184 L CA -0.141 54.757 54.840 0.096 0.000 0.914 184 L CB 0.168 42.264 42.059 0.062 0.000 1.193 184 L HN 0.052 nan 8.230 nan 0.000 0.502 185 L N 1.731 122.985 121.223 0.052 0.000 2.350 185 L HA 0.351 4.654 4.340 -0.062 0.000 0.275 185 L C -1.852 175.030 176.870 0.020 0.000 1.099 185 L CA -1.813 53.046 54.840 0.032 0.000 0.808 185 L CB 0.535 42.605 42.059 0.019 0.000 1.149 185 L HN -0.151 nan 8.230 nan 0.000 0.442 186 P HA 0.141 nan 4.420 nan 0.000 0.279 186 P C -0.010 177.283 177.300 -0.011 0.000 1.282 186 P CA -0.426 62.676 63.100 0.004 0.000 0.788 186 P CB 0.974 32.674 31.700 -0.000 0.000 1.139 187 E N -0.551 119.639 120.200 -0.017 0.000 2.031 187 E HA -0.073 4.239 4.350 -0.062 0.000 0.193 187 E C 0.876 177.453 176.600 -0.039 0.000 0.994 187 E CA 1.059 57.444 56.400 -0.026 0.000 0.800 187 E CB -0.325 29.359 29.700 -0.026 0.000 0.752 187 E HN 0.335 nan 8.360 nan 0.000 0.447 188 S N -0.036 115.633 115.700 -0.052 0.000 2.565 188 S HA 0.177 4.610 4.470 -0.062 0.000 0.274 188 S C 0.533 175.098 174.600 -0.059 0.000 1.309 188 S CA -0.475 57.682 58.200 -0.071 0.000 1.043 188 S CB 0.566 63.697 63.200 -0.117 0.000 0.939 188 S HN 0.162 nan 8.310 nan 0.000 0.504 189 L N 2.875 124.074 121.223 -0.040 0.000 2.653 189 L HA 0.266 4.568 4.340 -0.062 0.000 0.231 189 L C -0.031 176.883 176.870 0.074 0.000 1.153 189 L CA -0.280 54.566 54.840 0.010 0.000 0.933 189 L CB -0.173 41.896 42.059 0.016 0.000 1.175 189 L HN 0.534 nan 8.230 nan 0.000 0.473 190 D N 1.398 121.761 120.400 -0.062 0.000 2.488 190 D HA 0.132 4.735 4.640 -0.062 0.000 0.238 190 D C -0.457 175.783 176.300 -0.100 0.000 1.138 190 D CA 0.870 54.776 54.000 -0.156 0.000 0.873 190 D CB 0.504 40.991 40.800 -0.522 0.000 1.183 190 D HN 0.138 nan 8.370 nan 0.000 0.458 191 Y N -0.954 119.320 120.300 -0.043 0.000 2.609 191 Y HA 0.586 5.099 4.550 -0.062 0.000 0.336 191 Y C -1.436 174.424 175.900 -0.067 0.000 1.129 191 Y CA -1.494 56.556 58.100 -0.084 0.000 1.040 191 Y CB 0.910 39.367 38.460 -0.005 0.000 1.310 191 Y HN 0.227 nan 8.280 nan 0.000 0.460 192 W N 1.082 122.649 121.300 0.445 0.000 2.570 192 W HA 0.624 5.245 4.660 -0.064 0.000 0.337 192 W C -0.658 176.119 176.519 0.431 0.000 1.067 192 W CA -0.742 56.800 57.345 0.329 0.000 1.229 192 W CB 2.276 31.892 29.460 0.260 0.000 1.355 192 W HN 0.714 nan 8.180 nan 0.000 0.555 193 T N 2.725 117.633 114.554 0.589 0.000 2.916 193 T HA 0.627 4.940 4.350 -0.062 0.000 0.298 193 T C -1.600 173.353 174.700 0.422 0.000 1.031 193 T CA -0.269 62.093 62.100 0.437 0.000 0.993 193 T CB 1.106 70.175 68.868 0.334 0.000 1.045 193 T HN 0.324 nan 8.240 nan 0.000 0.454 194 Y N 2.543 122.978 120.300 0.226 0.000 2.609 194 Y HA 0.807 5.319 4.550 -0.063 0.000 0.336 194 Y C -3.178 172.850 175.900 0.213 0.000 1.129 194 Y CA -2.667 55.544 58.100 0.186 0.000 1.040 194 Y CB 1.034 39.591 38.460 0.162 0.000 1.310 194 Y HN 0.370 nan 8.280 nan 0.000 0.460 195 P HA 0.491 nan 4.420 nan 0.000 0.286 195 P C -0.469 176.915 177.300 0.140 0.000 1.269 195 P CA 0.389 63.529 63.100 0.066 0.000 0.787 195 P CB 1.910 33.676 31.700 0.110 0.000 0.920 196 G N 1.611 110.482 108.800 0.120 0.000 2.933 196 G HA2 0.611 4.534 3.960 -0.062 0.000 0.203 196 G HA3 0.611 4.534 3.960 -0.062 0.000 0.203 196 G C -1.013 174.050 174.900 0.272 0.000 1.170 196 G CA -0.250 45.027 45.100 0.296 0.000 0.880 196 G HN 0.678 nan 8.290 nan 0.000 0.573 197 S N -1.313 114.635 115.700 0.415 0.000 2.685 197 S HA 0.716 5.149 4.470 -0.062 0.000 0.282 197 S C -0.564 174.258 174.600 0.371 0.000 1.159 197 S CA -0.739 57.630 58.200 0.281 0.000 0.833 197 S CB 1.114 64.430 63.200 0.192 0.000 1.151 197 S HN 0.671 nan 8.310 nan 0.000 0.485 198 L N 1.709 123.045 121.223 0.189 0.000 2.485 198 L HA 0.239 4.542 4.340 -0.062 0.000 0.275 198 L C 1.795 178.785 176.870 0.199 0.000 1.207 198 L CA 0.142 55.094 54.840 0.186 0.000 0.855 198 L CB 0.434 42.518 42.059 0.042 0.000 1.114 198 L HN 1.082 nan 8.230 nan 0.000 0.485 199 T N -3.421 111.298 114.554 0.276 0.000 3.086 199 T HA 0.065 4.378 4.350 -0.062 0.000 0.250 199 T C 0.608 175.393 174.700 0.142 0.000 1.074 199 T CA 0.147 62.391 62.100 0.240 0.000 0.988 199 T CB -0.238 68.794 68.868 0.273 0.000 0.988 199 T HN 0.718 nan 8.240 nan 0.000 0.530 200 T N -0.460 114.029 114.554 -0.109 0.000 2.932 200 T HA 0.634 4.946 4.350 -0.062 0.000 0.289 200 T C -3.282 170.780 174.700 -1.063 0.000 1.039 200 T CA -2.567 59.093 62.100 -0.732 0.000 1.024 200 T CB 1.533 70.067 68.868 -0.558 0.000 1.090 200 T HN -0.206 nan 8.240 nan 0.000 0.496 201 P HA 0.110 nan 4.420 nan 0.000 0.264 201 P C -1.731 174.872 177.300 -1.163 0.000 1.179 201 P CA -0.951 61.020 63.100 -1.882 0.000 0.763 201 P CB 0.023 30.067 31.700 -2.760 0.000 0.806 202 P HA 0.105 nan 4.420 nan 0.000 0.255 202 P C 0.155 177.178 177.300 -0.462 0.000 1.301 202 P CA 0.130 62.736 63.100 -0.824 0.000 0.817 202 P CB -0.084 31.486 31.700 -0.217 0.000 1.259 203 L N -2.488 118.479 121.223 -0.427 0.000 3.839 203 L HA -0.213 4.090 4.340 -0.062 0.000 0.416 203 L C 0.250 177.088 176.870 -0.054 0.000 1.195 203 L CA 0.106 54.834 54.840 -0.187 0.000 0.946 203 L CB -2.225 39.754 42.059 -0.134 0.000 1.891 203 L HN 0.097 nan 8.230 nan 0.000 0.963 204 L N 0.585 121.771 121.223 -0.060 0.000 2.453 204 L HA 0.051 4.353 4.340 -0.062 0.000 0.272 204 L C 1.247 178.121 176.870 0.008 0.000 1.182 204 L CA 0.344 55.169 54.840 -0.025 0.000 0.858 204 L CB 0.253 42.279 42.059 -0.055 0.000 1.120 204 L HN 0.136 nan 8.230 nan 0.000 0.474 205 E N 2.364 122.575 120.200 0.019 0.000 2.028 205 E HA 0.118 4.431 4.350 -0.062 0.000 0.275 205 E C -0.231 176.380 176.600 0.018 0.000 1.171 205 E CA -0.224 56.202 56.400 0.045 0.000 1.186 205 E CB 0.157 29.892 29.700 0.057 0.000 1.256 205 E HN 0.626 nan 8.360 nan 0.000 0.474 206 C N 1.109 120.409 119.300 0.000 0.000 3.525 206 C HA 0.209 4.631 4.460 -0.062 0.000 0.289 206 C C 0.415 175.385 174.990 -0.034 0.000 1.496 206 C CA -0.435 58.565 59.018 -0.031 0.000 1.804 206 C CB 0.008 27.699 27.740 -0.081 0.000 2.708 206 C HN 0.268 nan 8.230 nan 0.000 0.642 207 V N 1.698 121.579 119.914 -0.055 0.000 2.459 207 V HA 0.379 4.461 4.120 -0.062 0.000 0.295 207 V C 0.128 176.089 176.094 -0.220 0.000 1.029 207 V CA 0.190 62.367 62.300 -0.205 0.000 0.874 207 V CB 1.675 33.248 31.823 -0.416 0.000 0.985 207 V HN 0.313 nan 8.190 nan 0.000 0.438 208 T N 4.704 119.093 114.554 -0.274 0.000 2.727 208 T HA 0.271 4.584 4.350 -0.062 0.000 0.298 208 T C -0.473 173.979 174.700 -0.413 0.000 0.942 208 T CA -0.009 61.929 62.100 -0.271 0.000 0.997 208 T CB 0.014 68.736 68.868 -0.244 0.000 0.917 208 T HN 0.566 nan 8.240 nan 0.000 0.487 209 W N 3.604 124.679 121.300 -0.375 0.000 2.316 209 W HA 0.546 5.166 4.660 -0.066 0.000 0.311 209 W C 0.017 176.389 176.519 -0.245 0.000 1.217 209 W CA -0.745 56.381 57.345 -0.365 0.000 1.199 209 W CB 0.516 29.609 29.460 -0.612 0.000 1.202 209 W HN 0.464 nan 8.180 nan 0.000 0.528 210 I N 4.672 125.262 120.570 0.033 0.000 2.466 210 I HA 0.198 4.331 4.170 -0.062 0.000 0.279 210 I C -0.848 175.320 176.117 0.085 0.000 1.033 210 I CA -0.821 60.454 61.300 -0.041 0.000 1.123 210 I CB 0.928 38.710 38.000 -0.363 0.000 1.237 210 I HN -0.080 nan 8.210 nan 0.000 0.460 211 V N 6.959 127.004 119.914 0.218 0.000 2.347 211 V HA 0.368 4.451 4.120 -0.062 0.000 0.280 211 V C 0.373 176.615 176.094 0.248 0.000 1.021 211 V CA -0.600 61.797 62.300 0.161 0.000 0.847 211 V CB 1.549 33.437 31.823 0.107 0.000 0.990 211 V HN 0.498 nan 8.190 nan 0.000 0.444 212 L N 4.325 125.600 121.223 0.087 0.000 2.453 212 L HA 0.240 4.542 4.340 -0.062 0.000 0.272 212 L C 1.676 178.614 176.870 0.113 0.000 1.182 212 L CA 0.039 54.919 54.840 0.067 0.000 0.858 212 L CB 0.505 42.568 42.059 0.008 0.000 1.120 212 L HN 0.703 nan 8.230 nan 0.000 0.474 213 K N 2.358 122.689 120.400 -0.114 0.000 2.062 213 K HA -0.086 4.196 4.320 -0.062 0.000 0.205 213 K C 0.714 177.342 176.600 0.046 0.000 1.051 213 K CA 0.847 57.031 56.287 -0.172 0.000 0.941 213 K CB 0.226 32.269 32.500 -0.761 0.000 0.719 213 K HN 0.627 nan 8.250 nan 0.000 0.440 214 E N 2.471 122.649 120.200 -0.037 0.000 2.180 214 E HA 0.130 4.443 4.350 -0.062 0.000 0.283 214 E C -2.365 174.262 176.600 0.046 0.000 1.061 214 E CA -2.592 53.806 56.400 -0.003 0.000 0.861 214 E CB 0.922 30.592 29.700 -0.050 0.000 1.056 214 E HN 0.127 nan 8.360 nan 0.000 0.407 215 P HA 0.143 nan 4.420 nan 0.000 0.276 215 P C -0.207 177.125 177.300 0.055 0.000 1.244 215 P CA -0.287 62.839 63.100 0.043 0.000 0.801 215 P CB 0.700 32.398 31.700 -0.003 0.000 1.006 216 I N -2.089 118.519 120.570 0.063 0.000 2.499 216 I HA 0.468 4.601 4.170 -0.062 0.000 0.296 216 I C -0.181 175.980 176.117 0.072 0.000 0.992 216 I CA -0.559 60.780 61.300 0.065 0.000 1.297 216 I CB 1.225 39.270 38.000 0.075 0.000 1.410 216 I HN 0.061 nan 8.210 nan 0.000 0.507 217 S N 4.398 120.132 115.700 0.056 0.000 2.525 217 S HA 0.620 5.053 4.470 -0.062 0.000 0.278 217 S C -0.120 174.495 174.600 0.024 0.000 1.234 217 S CA -0.709 57.518 58.200 0.045 0.000 1.058 217 S CB 1.578 64.799 63.200 0.036 0.000 0.983 217 S HN 0.649 nan 8.310 nan 0.000 0.495 218 V N 0.463 120.375 119.914 -0.003 0.000 3.001 218 V HA 0.862 4.944 4.120 -0.062 0.000 0.314 218 V C 0.126 176.184 176.094 -0.060 0.000 1.099 218 V CA -1.150 61.120 62.300 -0.051 0.000 0.989 218 V CB 1.568 33.312 31.823 -0.132 0.000 1.040 218 V HN 0.860 nan 8.190 nan 0.000 0.434 219 S N 1.545 117.204 115.700 -0.069 0.000 2.614 219 S HA 0.256 4.689 4.470 -0.062 0.000 0.265 219 S C 1.428 175.978 174.600 -0.083 0.000 1.303 219 S CA 0.161 58.326 58.200 -0.058 0.000 1.000 219 S CB 1.132 64.306 63.200 -0.042 0.000 0.935 219 S HN 1.870 nan 8.310 nan 0.000 0.551 220 S N 1.007 116.673 115.700 -0.057 0.000 2.383 220 S HA -0.191 4.242 4.470 -0.062 0.000 0.229 220 S C 1.611 176.169 174.600 -0.069 0.000 1.030 220 S CA 1.089 59.255 58.200 -0.057 0.000 1.002 220 S CB -0.826 62.356 63.200 -0.030 0.000 0.829 220 S HN 0.873 nan 8.310 nan 0.000 0.467 221 E N 1.753 121.918 120.200 -0.058 0.000 2.150 221 E HA -0.162 4.150 4.350 -0.062 0.000 0.193 221 E C 2.074 178.625 176.600 -0.082 0.000 0.985 221 E CA 0.917 57.284 56.400 -0.054 0.000 0.814 221 E CB -0.651 29.028 29.700 -0.034 0.000 0.752 221 E HN 0.712 nan 8.360 nan 0.000 0.466 222 Q N 0.832 120.561 119.800 -0.118 0.000 2.016 222 Q HA -0.084 4.219 4.340 -0.062 0.000 0.200 222 Q C 2.521 178.321 176.000 -0.334 0.000 0.978 222 Q CA 1.842 57.536 55.803 -0.182 0.000 0.833 222 Q CB -0.069 28.552 28.738 -0.195 0.000 0.895 222 Q HN 0.189 nan 8.270 nan 0.000 0.427 223 V N 1.053 120.730 119.914 -0.394 0.000 2.427 223 V HA -0.242 3.841 4.120 -0.062 0.000 0.248 223 V C 2.209 178.170 176.094 -0.223 0.000 1.051 223 V CA 1.354 63.359 62.300 -0.491 0.000 1.048 223 V CB -0.644 30.993 31.823 -0.310 0.000 0.666 223 V HN 0.321 nan 8.190 nan 0.000 0.456 224 L N -0.319 120.834 121.223 -0.116 0.000 2.079 224 L HA -0.201 4.102 4.340 -0.062 0.000 0.210 224 L C 2.667 179.527 176.870 -0.017 0.000 1.081 224 L CA 1.725 56.543 54.840 -0.037 0.000 0.752 224 L CB -0.538 41.507 42.059 -0.025 0.000 0.896 224 L HN 0.307 nan 8.230 nan 0.000 0.433 225 K N -0.949 119.433 120.400 -0.030 0.000 2.148 225 K HA -0.125 4.158 4.320 -0.062 0.000 0.204 225 K C 2.073 178.676 176.600 0.005 0.000 1.050 225 K CA 1.007 57.286 56.287 -0.013 0.000 0.942 225 K CB -0.171 32.314 32.500 -0.025 0.000 0.724 225 K HN 0.068 nan 8.250 nan 0.000 0.446 226 F N 1.800 121.533 119.950 -0.363 0.000 2.091 226 F HA -0.169 4.330 4.527 -0.047 0.000 0.299 226 F C 2.126 177.775 175.800 -0.252 0.000 1.103 226 F CA 1.383 59.014 58.000 -0.615 0.000 1.228 226 F CB -0.451 37.807 39.000 -1.238 0.000 0.984 226 F HN -0.058 nan 8.300 nan 0.000 0.477 227 R N -0.083 120.488 120.500 0.119 0.000 2.316 227 R HA -0.079 4.224 4.340 -0.062 0.000 0.202 227 R C 1.773 178.156 176.300 0.139 0.000 1.029 227 R CA 0.561 56.816 56.100 0.258 0.000 1.018 227 R CB -0.214 30.211 30.300 0.208 0.000 0.888 227 R HN 0.289 nan 8.270 nan 0.000 0.471 228 K N 0.295 120.735 120.400 0.066 0.000 2.361 228 K HA 0.092 4.374 4.320 -0.062 0.000 0.196 228 K C 0.464 177.067 176.600 0.006 0.000 1.039 228 K CA 0.103 56.404 56.287 0.024 0.000 1.001 228 K CB 0.200 32.697 32.500 -0.006 0.000 0.795 228 K HN 0.073 nan 8.250 nan 0.000 0.495 229 L N 1.392 122.626 121.223 0.018 0.000 2.479 229 L HA -0.025 4.277 4.340 -0.062 0.000 0.270 229 L C 0.124 176.972 176.870 -0.035 0.000 1.236 229 L CA 0.325 55.166 54.840 0.002 0.000 0.823 229 L CB 0.211 42.314 42.059 0.073 0.000 1.098 229 L HN 0.154 nan 8.230 nan 0.000 0.500 230 N N 0.165 118.835 118.700 -0.050 0.000 2.284 230 N HA 0.269 4.971 4.740 -0.062 0.000 0.300 230 N C 0.220 175.706 175.510 -0.040 0.000 1.047 230 N CA -0.594 52.423 53.050 -0.055 0.000 0.821 230 N CB 1.536 40.020 38.487 -0.005 0.000 1.337 230 N HN 0.429 nan 8.380 nan 0.000 0.482 231 F N 0.552 120.514 119.950 0.020 0.000 2.186 231 F HA -0.109 4.358 4.527 -0.101 0.000 0.299 231 F C 1.714 177.473 175.800 -0.068 0.000 1.090 231 F CA 0.259 58.241 58.000 -0.030 0.000 1.307 231 F CB 0.090 39.083 39.000 -0.011 0.000 1.019 231 F HN 0.524 nan 8.300 nan 0.000 0.489 232 N N 1.249 120.043 118.700 0.157 0.000 2.424 232 N HA 0.143 4.846 4.740 -0.062 0.000 0.257 232 N C 0.187 175.708 175.510 0.019 0.000 1.250 232 N CA 0.197 53.285 53.050 0.063 0.000 0.946 232 N CB 0.632 39.154 38.487 0.058 0.000 1.175 232 N HN 0.041 nan 8.380 nan 0.000 0.477 233 G N -0.771 108.027 108.800 -0.004 0.000 2.528 233 G HA2 0.119 4.041 3.960 -0.062 0.000 0.289 233 G HA3 0.119 4.041 3.960 -0.062 0.000 0.289 233 G C -0.388 174.506 174.900 -0.010 0.000 1.192 233 G CA -0.585 44.506 45.100 -0.016 0.000 0.921 233 G HN 0.747 nan 8.290 nan 0.000 0.512 234 E N -0.610 119.581 120.200 -0.015 0.000 2.502 234 E HA 0.270 4.582 4.350 -0.062 0.000 0.261 234 E C 1.402 177.996 176.600 -0.009 0.000 0.974 234 E CA 1.004 57.397 56.400 -0.013 0.000 0.936 234 E CB 0.049 29.738 29.700 -0.017 0.000 0.926 234 E HN 1.060 nan 8.360 nan 0.000 0.459 235 G N 3.370 112.166 108.800 -0.006 0.000 2.168 235 G HA2 -0.306 3.617 3.960 -0.062 0.000 0.263 235 G HA3 -0.306 3.617 3.960 -0.062 0.000 0.263 235 G C -0.043 174.856 174.900 -0.001 0.000 0.977 235 G CA 0.663 45.761 45.100 -0.004 0.000 0.659 235 G HN 0.602 nan 8.290 nan 0.000 0.533 236 E N 0.465 120.666 120.200 0.001 0.000 2.232 236 E HA 0.480 4.793 4.350 -0.062 0.000 0.265 236 E C -2.376 174.232 176.600 0.013 0.000 1.001 236 E CA -2.154 54.250 56.400 0.006 0.000 0.870 236 E CB 0.894 30.598 29.700 0.006 0.000 1.175 236 E HN 0.087 nan 8.360 nan 0.000 0.407 237 P HA -0.060 nan 4.420 nan 0.000 0.265 237 P C -0.804 176.518 177.300 0.036 0.000 1.193 237 P CA 0.289 63.404 63.100 0.025 0.000 0.765 237 P CB 0.372 32.087 31.700 0.026 0.000 0.823 238 E N 2.222 122.444 120.200 0.037 0.000 2.299 238 E HA 0.014 4.327 4.350 -0.062 0.000 0.272 238 E C -0.492 176.149 176.600 0.068 0.000 1.043 238 E CA -0.032 56.394 56.400 0.044 0.000 0.895 238 E CB 0.269 29.989 29.700 0.033 0.000 1.011 238 E HN 0.333 nan 8.360 nan 0.000 0.432 239 E N 5.183 125.440 120.200 0.095 0.000 2.186 239 E HA 0.200 4.512 4.350 -0.062 0.000 0.255 239 E C -0.715 175.954 176.600 0.115 0.000 0.881 239 E CA -0.549 55.947 56.400 0.160 0.000 0.752 239 E CB 0.836 30.684 29.700 0.247 0.000 1.176 239 E HN 0.571 nan 8.360 nan 0.000 0.421 240 L N 4.029 125.292 121.223 0.067 0.000 2.499 240 L HA 0.126 4.429 4.340 -0.062 0.000 0.273 240 L C 0.855 177.552 176.870 -0.287 0.000 1.195 240 L CA 0.385 55.205 54.840 -0.033 0.000 0.882 240 L CB 0.412 42.490 42.059 0.032 0.000 1.133 240 L HN 0.549 nan 8.230 nan 0.000 0.483 241 M N 6.245 125.542 119.600 -0.504 0.000 2.821 241 M HA 0.260 4.703 4.480 -0.062 0.000 0.305 241 M C -0.713 175.330 176.300 -0.428 0.000 1.466 241 M CA -0.240 54.397 55.300 -1.104 0.000 1.526 241 M CB -0.231 31.997 32.600 -0.619 0.000 1.321 241 M HN 0.457 nan 8.290 nan 0.000 0.492 242 V N 0.550 120.240 119.914 -0.374 0.000 3.130 242 V HA 0.573 4.655 4.120 -0.062 0.000 0.310 242 V C -0.250 175.830 176.094 -0.024 0.000 1.158 242 V CA -0.938 61.305 62.300 -0.094 0.000 1.029 242 V CB 1.927 33.836 31.823 0.142 0.000 1.057 242 V HN 0.705 nan 8.190 nan 0.000 0.436 243 D N 2.007 122.432 120.400 0.042 0.000 2.708 243 D HA -0.157 4.446 4.640 -0.062 0.000 0.236 243 D C 0.234 176.396 176.300 -0.230 0.000 1.146 243 D CA 1.369 55.461 54.000 0.153 0.000 0.662 243 D CB -0.942 39.950 40.800 0.153 0.000 1.059 243 D HN 1.058 nan 8.370 nan 0.000 0.428 244 N N 0.403 118.884 118.700 -0.365 0.000 3.052 244 N HA 0.062 4.765 4.740 -0.062 0.000 0.302 244 N C -0.151 175.031 175.510 -0.548 0.000 1.332 244 N CA -0.544 51.897 53.050 -1.015 0.000 1.129 244 N CB -0.459 37.645 38.487 -0.639 0.000 1.436 244 N HN 0.419 nan 8.380 nan 0.000 0.536 245 W N -0.561 120.576 121.300 -0.272 0.000 2.736 245 W HA 0.526 5.148 4.660 -0.064 0.000 0.335 245 W C -0.481 176.180 176.519 0.237 0.000 1.059 245 W CA -1.089 56.306 57.345 0.084 0.000 1.226 245 W CB 0.708 30.213 29.460 0.075 0.000 1.416 245 W HN -0.128 nan 8.180 nan 0.000 0.505 246 R N 4.224 124.973 120.500 0.415 0.000 2.357 246 R HA 0.366 4.669 4.340 -0.062 0.000 0.296 246 R C -2.076 174.382 176.300 0.264 0.000 1.052 246 R CA -1.362 54.867 56.100 0.215 0.000 0.988 246 R CB 1.188 31.643 30.300 0.259 0.000 1.025 246 R HN 0.174 nan 8.270 nan 0.000 0.469 247 P HA 0.085 nan 4.420 nan 0.000 0.274 247 P C -1.039 176.319 177.300 0.097 0.000 1.246 247 P CA -0.387 62.871 63.100 0.263 0.000 0.795 247 P CB 0.588 32.382 31.700 0.157 0.000 1.006 248 A N 1.961 124.823 122.820 0.069 0.000 2.567 248 A HA 0.074 4.357 4.320 -0.062 0.000 0.240 248 A C 0.482 178.048 177.584 -0.031 0.000 1.053 248 A CA 0.341 52.364 52.037 -0.023 0.000 0.755 248 A CB -0.569 18.412 19.000 -0.032 0.000 0.978 248 A HN 0.422 nan 8.150 nan 0.000 0.507 249 Q N 1.230 120.999 119.800 -0.051 0.000 2.241 249 Q HA 0.471 4.774 4.340 -0.062 0.000 0.262 249 Q C -2.519 173.455 176.000 -0.043 0.000 1.014 249 Q CA -2.151 53.632 55.803 -0.035 0.000 0.885 249 Q CB 0.215 28.947 28.738 -0.010 0.000 1.311 249 Q HN 0.480 nan 8.270 nan 0.000 0.461 250 P HA -0.030 nan 4.420 nan 0.000 0.264 250 P C 0.537 177.820 177.300 -0.029 0.000 1.193 250 P CA -0.047 63.034 63.100 -0.031 0.000 0.763 250 P CB 0.452 32.140 31.700 -0.020 0.000 0.810 251 L N 4.034 125.229 121.223 -0.047 0.000 2.093 251 L HA -0.075 4.228 4.340 -0.062 0.000 0.208 251 L C 0.590 177.455 176.870 -0.008 0.000 1.085 251 L CA 1.411 56.219 54.840 -0.052 0.000 0.755 251 L CB -0.877 41.135 42.059 -0.079 0.000 0.904 251 L HN 0.395 nan 8.230 nan 0.000 0.435 252 K N 0.809 121.206 120.400 -0.005 0.000 3.244 252 K HA -0.308 3.974 4.320 -0.062 0.000 0.270 252 K C 0.439 177.050 176.600 0.018 0.000 1.016 252 K CA 0.661 56.953 56.287 0.010 0.000 0.754 252 K CB -2.176 30.337 32.500 0.021 0.000 1.326 252 K HN 0.723 nan 8.250 nan 0.000 0.465 253 N N -1.674 117.032 118.700 0.010 0.000 2.961 253 N HA -0.236 4.467 4.740 -0.062 0.000 0.223 253 N C -0.160 175.367 175.510 0.029 0.000 0.866 253 N CA 1.347 54.406 53.050 0.016 0.000 1.030 253 N CB -0.533 37.965 38.487 0.019 0.000 1.037 253 N HN 0.434 nan 8.380 nan 0.000 0.608 254 R N 1.531 122.056 120.500 0.042 0.000 2.740 254 R HA 0.045 4.347 4.340 -0.062 0.000 0.263 254 R C 0.052 176.385 176.300 0.055 0.000 0.997 254 R CA 0.850 56.992 56.100 0.070 0.000 1.108 254 R CB 0.240 30.608 30.300 0.114 0.000 0.969 254 R HN 0.235 nan 8.270 nan 0.000 0.431 255 Q N 1.720 121.569 119.800 0.080 0.000 2.333 255 Q HA 0.358 4.661 4.340 -0.062 0.000 0.267 255 Q C -0.676 175.391 176.000 0.112 0.000 1.012 255 Q CA -0.541 55.303 55.803 0.068 0.000 0.824 255 Q CB 2.053 30.825 28.738 0.057 0.000 1.290 255 Q HN 0.451 nan 8.270 nan 0.000 0.449 256 I N 2.953 123.574 120.570 0.086 0.000 2.342 256 I HA 0.254 4.386 4.170 -0.062 0.000 0.291 256 I C -0.052 176.154 176.117 0.149 0.000 1.010 256 I CA -0.307 61.080 61.300 0.146 0.000 1.308 256 I CB 0.727 38.759 38.000 0.053 0.000 1.400 256 I HN 0.294 nan 8.210 nan 0.000 0.488 257 K N 5.123 125.637 120.400 0.190 0.000 2.138 257 K HA 0.758 5.040 4.320 -0.062 0.000 0.263 257 K C -0.574 176.101 176.600 0.126 0.000 0.965 257 K CA -0.674 55.680 56.287 0.111 0.000 0.868 257 K CB 2.161 34.699 32.500 0.063 0.000 1.083 257 K HN 0.670 nan 8.250 nan 0.000 0.443 258 A N 0.814 123.609 122.820 -0.040 0.000 2.324 258 A HA 0.262 4.545 4.320 -0.062 0.000 0.330 258 A C 0.763 178.099 177.584 -0.413 0.000 1.165 258 A CA -0.585 51.252 52.037 -0.332 0.000 0.813 258 A CB 0.929 19.514 19.000 -0.692 0.000 1.197 258 A HN 0.788 nan 8.150 nan 0.000 0.484 259 S N 0.741 116.079 115.700 -0.602 0.000 2.558 259 S HA 0.271 4.704 4.470 -0.062 0.000 0.217 259 S C 0.265 174.857 174.600 -0.013 0.000 0.975 259 S CA 0.392 58.304 58.200 -0.479 0.000 0.912 259 S CB -0.756 61.737 63.200 -1.178 0.000 0.776 259 S HN 0.983 nan 8.310 nan 0.000 0.526 260 F N 0.000 119.914 119.950 -0.060 0.000 2.286 260 F HA 0.000 4.489 4.527 -0.063 0.000 0.279 260 F CA 0.000 57.906 58.000 -0.157 0.000 1.383 260 F CB 0.000 38.861 39.000 -0.231 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574