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 2yxt_1_A DATA FIRST_RESID 3 DATA SEQUENCE EECRVLSIQS HVIRGYVGNR AATFPLQVLG FEIDAVNSVQ FSNHTGYAHW DATA SEQUENCE KGQVLNSDEL QELYEGLRLN NMNKYDYVLT GYTRDKSFLA MVVDIVQELK DATA SEQUENCE QQNPRLVYVC DPVLGDKXXG EGSMYVPEDL LPVYKEKVVP LADIITPNQF DATA SEQUENCE EAELLSGRKI HSQEEALRVM DMLHSMGPDT VVITSSDLPS PQGSNYLIVL DATA SEQUENCE GSQRRXXXXG SVVMERIRMD IRKVDAVFVG TGDLFAAMLL AWTHKHPNNL DATA SEQUENCE KVACEKTVST LHHVLQRTIQ CAKAQAGEGV RPSPMQLELR MVQSKRDIED DATA SEQUENCE PEIVVQATVL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.580 176.600 -0.033 0.000 1.382 3 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 3 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 4 E N -0.392 119.784 120.200 -0.041 0.000 2.343 4 E HA 0.279 4.631 4.350 0.003 0.000 0.269 4 E C -0.304 176.273 176.600 -0.040 0.000 1.047 4 E CA -0.476 55.887 56.400 -0.062 0.000 0.874 4 E CB 1.835 31.501 29.700 -0.057 0.000 1.033 4 E HN 0.151 nan 8.360 nan 0.000 0.409 5 C N 3.692 122.947 119.300 -0.075 0.000 2.264 5 C HA 0.431 4.893 4.460 0.003 0.000 0.324 5 C C -0.185 174.869 174.990 0.106 0.000 1.267 5 C CA -0.499 58.520 59.018 0.002 0.000 1.618 5 C CB -0.480 27.157 27.740 -0.170 0.000 2.278 5 C HN 0.649 nan 8.230 nan 0.000 0.499 6 R N 4.262 124.857 120.500 0.159 0.000 2.460 6 R HA 0.744 5.085 4.340 0.003 0.000 0.303 6 R C -1.217 175.321 176.300 0.396 0.000 0.968 6 R CA -0.537 55.686 56.100 0.205 0.000 0.889 6 R CB 1.833 32.136 30.300 0.004 0.000 1.123 6 R HN 0.537 nan 8.270 nan 0.000 0.455 7 V N 4.247 124.394 119.914 0.388 0.000 2.588 7 V HA 0.303 4.425 4.120 0.003 0.000 0.304 7 V C -0.932 175.280 176.094 0.196 0.000 1.042 7 V CA -0.920 61.558 62.300 0.295 0.000 0.877 7 V CB 1.936 33.817 31.823 0.096 0.000 0.996 7 V HN 0.505 nan 8.190 nan 0.000 0.425 8 L N 4.403 125.580 121.223 -0.076 0.000 2.276 8 L HA 0.698 5.040 4.340 0.003 0.000 0.286 8 L C 0.100 176.897 176.870 -0.122 0.000 1.024 8 L CA 0.495 55.140 54.840 -0.325 0.000 0.826 8 L CB 1.550 43.047 42.059 -0.938 0.000 1.211 8 L HN 0.684 nan 8.230 nan 0.000 0.422 9 S N 6.376 122.053 115.700 -0.037 0.000 2.474 9 S HA 0.625 5.097 4.470 0.003 0.000 0.321 9 S C -0.471 174.149 174.600 0.034 0.000 1.080 9 S CA -0.596 57.613 58.200 0.015 0.000 1.106 9 S CB 0.275 63.495 63.200 0.033 0.000 0.984 9 S HN 0.559 nan 8.310 nan 0.000 0.464 10 I N 5.933 126.537 120.570 0.057 0.000 2.388 10 I HA 0.384 4.555 4.170 0.003 0.000 0.281 10 I C -0.038 176.165 176.117 0.143 0.000 1.046 10 I CA -0.234 61.129 61.300 0.106 0.000 1.187 10 I CB 0.583 38.648 38.000 0.108 0.000 1.351 10 I HN 0.652 nan 8.210 nan 0.000 0.472 11 Q N 3.245 123.113 119.800 0.113 0.000 2.648 11 Q HA 0.441 4.782 4.340 0.003 0.000 0.300 11 Q C -0.582 175.446 176.000 0.047 0.000 0.954 11 Q CA -1.101 54.754 55.803 0.086 0.000 0.757 11 Q CB 1.667 30.459 28.738 0.091 0.000 1.482 11 Q HN 0.531 nan 8.270 nan 0.000 0.437 12 S N -0.223 115.478 115.700 0.001 0.000 2.576 12 S HA 0.136 4.607 4.470 0.003 0.000 0.272 12 S C -0.578 174.042 174.600 0.034 0.000 1.352 12 S CA -0.040 58.128 58.200 -0.053 0.000 1.021 12 S CB 0.383 63.488 63.200 -0.159 0.000 0.887 12 S HN 0.654 nan 8.310 nan 0.000 0.542 13 H N 0.222 119.245 119.070 -0.080 0.000 2.538 13 H HA 0.643 5.201 4.556 0.002 0.000 0.353 13 H C -0.631 174.680 175.328 -0.028 0.000 1.109 13 H CA -0.449 55.579 56.048 -0.033 0.000 1.192 13 H CB 1.576 31.337 29.762 -0.001 0.000 1.555 13 H HN 0.775 nan 8.280 nan 0.000 0.518 14 V N 3.360 122.937 119.914 -0.561 0.000 2.823 14 V HA 0.381 4.502 4.120 0.003 0.000 0.312 14 V C 0.737 176.473 176.094 -0.597 0.000 1.072 14 V CA -0.782 61.295 62.300 -0.372 0.000 0.937 14 V CB 1.585 33.292 31.823 -0.193 0.000 1.013 14 V HN 0.870 nan 8.190 nan 0.000 0.430 15 I N 0.588 120.991 120.570 -0.279 0.000 2.162 15 I HA 0.079 4.251 4.170 0.003 0.000 0.238 15 I C 1.530 177.506 176.117 -0.234 0.000 1.076 15 I CA 1.162 62.351 61.300 -0.186 0.000 1.353 15 I CB 0.038 37.999 38.000 -0.065 0.000 1.063 15 I HN 0.774 nan 8.210 nan 0.000 0.408 16 R N 1.194 121.559 120.500 -0.226 0.000 2.312 16 R HA 0.535 4.876 4.340 0.003 0.000 0.311 16 R C -0.248 175.884 176.300 -0.279 0.000 1.004 16 R CA 0.392 56.347 56.100 -0.241 0.000 0.902 16 R CB 0.740 30.908 30.300 -0.221 0.000 1.073 16 R HN 0.448 nan 8.270 nan 0.000 0.457 17 G N 2.330 110.920 108.800 -0.349 0.000 2.631 17 G HA2 -0.173 3.789 3.960 0.003 0.000 0.504 17 G HA3 -0.173 3.789 3.960 0.003 0.000 0.504 17 G C -1.680 172.836 174.900 -0.641 0.000 1.306 17 G CA -0.345 44.578 45.100 -0.295 0.000 0.897 17 G HN 0.482 nan 8.290 nan 0.000 0.520 18 Y N -0.122 120.225 120.300 0.079 0.000 2.402 18 Y HA 0.597 5.148 4.550 0.002 0.000 0.325 18 Y C 0.664 176.612 175.900 0.081 0.000 1.009 18 Y CA -0.205 57.936 58.100 0.068 0.000 1.278 18 Y CB 1.726 40.227 38.460 0.070 0.000 1.105 18 Y HN 1.246 nan 8.280 nan 0.000 0.476 19 V N -0.516 119.479 119.914 0.135 0.000 3.216 19 V HA 1.019 5.140 4.120 0.003 0.000 0.302 19 V C 0.377 176.503 176.094 0.054 0.000 1.286 19 V CA -0.468 61.882 62.300 0.083 0.000 1.048 19 V CB 1.330 33.172 31.823 0.031 0.000 1.081 19 V HN 1.077 nan 8.190 nan 0.000 0.442 20 G N 1.884 110.711 108.800 0.045 0.000 2.614 20 G HA2 -0.391 3.571 3.960 0.003 0.000 0.303 20 G HA3 -0.391 3.571 3.960 0.003 0.000 0.303 20 G C 0.668 175.621 174.900 0.088 0.000 1.270 20 G CA 1.264 46.398 45.100 0.055 0.000 0.988 20 G HN 1.362 nan 8.290 nan 0.000 0.551 21 N N 0.120 118.880 118.700 0.100 0.000 2.272 21 N HA -0.097 4.645 4.740 0.003 0.000 0.185 21 N C 2.435 178.042 175.510 0.162 0.000 1.014 21 N CA 1.090 54.217 53.050 0.128 0.000 0.870 21 N CB -0.105 38.468 38.487 0.143 0.000 0.975 21 N HN 0.399 nan 8.380 nan 0.000 0.433 22 R N 0.187 120.775 120.500 0.147 0.000 2.115 22 R HA 0.003 4.344 4.340 0.003 0.000 0.230 22 R C 1.978 178.456 176.300 0.297 0.000 1.111 22 R CA 1.065 57.260 56.100 0.159 0.000 0.976 22 R CB -0.122 30.151 30.300 -0.046 0.000 0.870 22 R HN 0.225 nan 8.270 nan 0.000 0.445 23 A N 0.403 123.362 122.820 0.232 0.000 1.975 23 A HA 0.109 4.430 4.320 0.003 0.000 0.215 23 A C 2.136 179.817 177.584 0.162 0.000 1.170 23 A CA 1.179 53.352 52.037 0.226 0.000 0.656 23 A CB -0.086 19.013 19.000 0.165 0.000 0.821 23 A HN 0.325 nan 8.150 nan 0.000 0.449 24 A N -1.059 121.838 122.820 0.128 0.000 1.984 24 A HA 0.102 4.424 4.320 0.003 0.000 0.214 24 A C 2.210 179.837 177.584 0.072 0.000 1.173 24 A CA 1.802 53.882 52.037 0.071 0.000 0.673 24 A CB -0.824 18.202 19.000 0.045 0.000 0.830 24 A HN 0.368 nan 8.150 nan 0.000 0.453 25 T N -0.300 114.332 114.554 0.130 0.000 2.668 25 T HA -0.113 4.238 4.350 0.003 0.000 0.262 25 T C 1.665 176.470 174.700 0.174 0.000 1.045 25 T CA 1.568 63.751 62.100 0.138 0.000 1.152 25 T CB -0.496 68.470 68.868 0.164 0.000 0.864 25 T HN 0.426 nan 8.240 nan 0.000 0.419 26 F N 4.071 124.075 119.950 0.090 0.000 2.091 26 F HA -0.090 4.438 4.527 0.003 0.000 0.299 26 F C -0.925 174.903 175.800 0.046 0.000 1.103 26 F CA 0.914 58.961 58.000 0.078 0.000 1.228 26 F CB -1.398 37.660 39.000 0.096 0.000 0.984 26 F HN 0.128 nan 8.300 nan 0.000 0.477 27 P HA -0.190 nan 4.420 nan 0.000 0.216 27 P C 2.225 179.403 177.300 -0.204 0.000 1.150 27 P CA 1.760 64.727 63.100 -0.222 0.000 0.837 27 P CB -0.224 31.435 31.700 -0.069 0.000 0.786 28 L N -0.941 120.203 121.223 -0.132 0.000 2.156 28 L HA -0.105 4.236 4.340 0.003 0.000 0.208 28 L C 2.864 179.759 176.870 0.040 0.000 1.095 28 L CA 1.291 56.071 54.840 -0.100 0.000 0.770 28 L CB -0.731 41.229 42.059 -0.166 0.000 0.914 28 L HN -0.039 nan 8.230 nan 0.000 0.439 29 Q N -0.895 118.892 119.800 -0.022 0.000 2.123 29 Q HA -0.149 4.193 4.340 0.003 0.000 0.199 29 Q C 2.310 178.257 176.000 -0.089 0.000 0.966 29 Q CA 1.133 56.932 55.803 -0.007 0.000 0.845 29 Q CB -0.057 28.703 28.738 0.036 0.000 0.907 29 Q HN 0.300 nan 8.270 nan 0.000 0.439 30 V N 1.067 120.831 119.914 -0.251 0.000 2.594 30 V HA -0.204 3.918 4.120 0.003 0.000 0.253 30 V C 1.812 177.818 176.094 -0.147 0.000 1.069 30 V CA 1.371 63.498 62.300 -0.288 0.000 1.082 30 V CB -0.253 31.228 31.823 -0.571 0.000 0.680 30 V HN 0.372 nan 8.190 nan 0.000 0.469 31 L N -0.163 121.005 121.223 -0.092 0.000 2.591 31 L HA 0.300 4.641 4.340 0.003 0.000 0.228 31 L C 1.677 178.484 176.870 -0.105 0.000 1.133 31 L CA 0.849 55.662 54.840 -0.044 0.000 0.880 31 L CB -0.152 41.905 42.059 -0.002 0.000 1.033 31 L HN 0.531 nan 8.230 nan 0.000 0.450 32 G N -0.522 108.209 108.800 -0.115 0.000 2.176 32 G HA2 -0.270 3.692 3.960 0.003 0.000 0.232 32 G HA3 -0.270 3.692 3.960 0.003 0.000 0.232 32 G C 0.045 174.712 174.900 -0.388 0.000 0.986 32 G CA -0.571 44.381 45.100 -0.246 0.000 0.643 32 G HN 0.141 nan 8.290 nan 0.000 0.522 33 F N 1.580 121.454 119.950 -0.127 0.000 2.396 33 F HA 0.486 5.014 4.527 0.002 0.000 0.343 33 F C 0.941 176.704 175.800 -0.062 0.000 1.104 33 F CA -0.827 57.102 58.000 -0.118 0.000 1.161 33 F CB 0.950 39.847 39.000 -0.172 0.000 1.146 33 F HN -0.124 nan 8.300 nan 0.000 0.522 34 E N 4.381 124.625 120.200 0.074 0.000 1.842 34 E HA 0.084 4.435 4.350 0.003 0.000 0.278 34 E C -0.184 176.504 176.600 0.146 0.000 1.171 34 E CA -0.041 56.405 56.400 0.077 0.000 1.127 34 E CB 0.313 30.034 29.700 0.035 0.000 1.100 34 E HN 0.529 nan 8.360 nan 0.000 0.456 35 I N 1.576 122.234 120.570 0.148 0.000 2.365 35 I HA 0.129 4.300 4.170 0.003 0.000 0.291 35 I C -0.707 175.492 176.117 0.137 0.000 1.004 35 I CA -0.539 60.849 61.300 0.146 0.000 1.311 35 I CB 0.776 38.832 38.000 0.093 0.000 1.401 35 I HN -0.038 nan 8.210 nan 0.000 0.491 36 D N 7.425 127.924 120.400 0.166 0.000 2.217 36 D HA 0.527 5.168 4.640 0.003 0.000 0.243 36 D C -0.541 175.811 176.300 0.088 0.000 1.054 36 D CA -0.089 53.999 54.000 0.146 0.000 0.838 36 D CB 2.048 42.990 40.800 0.237 0.000 1.162 36 D HN 0.626 nan 8.370 nan 0.000 0.472 37 A N 2.003 124.865 122.820 0.071 0.000 2.271 37 A HA 0.550 4.872 4.320 0.003 0.000 0.317 37 A C -0.471 177.139 177.584 0.043 0.000 1.245 37 A CA -0.640 51.430 52.037 0.055 0.000 0.857 37 A CB 0.785 19.821 19.000 0.060 0.000 1.175 37 A HN 0.365 nan 8.150 nan 0.000 0.512 38 V N 3.718 123.661 119.914 0.049 0.000 2.347 38 V HA 0.175 4.297 4.120 0.003 0.000 0.280 38 V C -0.091 176.053 176.094 0.084 0.000 1.021 38 V CA -0.588 61.750 62.300 0.063 0.000 0.847 38 V CB 1.057 32.920 31.823 0.067 0.000 0.990 38 V HN 0.941 nan 8.190 nan 0.000 0.444 39 N N 2.892 121.631 118.700 0.064 0.000 2.437 39 N HA 0.117 4.859 4.740 0.003 0.000 0.243 39 N C 1.346 176.902 175.510 0.077 0.000 1.041 39 N CA 0.016 53.103 53.050 0.063 0.000 0.940 39 N CB 1.127 39.623 38.487 0.015 0.000 1.133 39 N HN 0.789 nan 8.380 nan 0.000 0.506 40 S N 1.518 117.250 115.700 0.053 0.000 2.419 40 S HA -0.092 4.379 4.470 0.003 0.000 0.233 40 S C 0.756 175.252 174.600 -0.174 0.000 1.016 40 S CA 0.800 58.947 58.200 -0.087 0.000 0.974 40 S CB -0.319 62.697 63.200 -0.306 0.000 0.786 40 S HN 0.418 nan 8.310 nan 0.000 0.492 41 V N -2.110 117.739 119.914 -0.108 0.000 3.242 41 V HA 0.687 4.809 4.120 0.003 0.000 0.298 41 V C -1.727 174.384 176.094 0.029 0.000 1.352 41 V CA -1.037 61.208 62.300 -0.093 0.000 1.052 41 V CB 1.856 33.437 31.823 -0.403 0.000 1.101 41 V HN 0.303 nan 8.190 nan 0.000 0.446 42 Q N 1.702 121.618 119.800 0.194 0.000 2.337 42 Q HA 0.628 4.970 4.340 0.003 0.000 0.260 42 Q C -2.410 173.895 176.000 0.508 0.000 0.982 42 Q CA -0.428 55.550 55.803 0.292 0.000 0.734 42 Q CB 1.526 30.408 28.738 0.239 0.000 1.272 42 Q HN 0.739 nan 8.270 nan 0.000 0.461 43 F N 0.395 120.373 119.950 0.047 0.000 2.575 43 F HA 0.359 4.887 4.527 0.002 0.000 0.330 43 F C 1.519 177.310 175.800 -0.015 0.000 1.056 43 F CA -0.814 57.205 58.000 0.031 0.000 0.964 43 F CB 2.027 41.032 39.000 0.008 0.000 1.258 43 F HN 0.693 nan 8.300 nan 0.000 0.484 44 S N 0.531 116.323 115.700 0.154 0.000 2.406 44 S HA -0.005 4.467 4.470 0.003 0.000 0.228 44 S C 0.056 174.617 174.600 -0.064 0.000 1.020 44 S CA 1.150 59.358 58.200 0.014 0.000 0.965 44 S CB -0.723 62.462 63.200 -0.026 0.000 0.798 44 S HN 0.808 nan 8.310 nan 0.000 0.488 45 N N -0.686 118.006 118.700 -0.014 0.000 3.227 45 N HA 0.327 5.069 4.740 0.003 0.000 0.241 45 N C -1.037 174.501 175.510 0.045 0.000 1.480 45 N CA -0.821 52.138 53.050 -0.153 0.000 0.886 45 N CB 0.134 38.276 38.487 -0.574 0.000 1.406 45 N HN 0.352 nan 8.380 nan 0.000 0.514 46 H N -2.501 116.646 119.070 0.128 0.000 2.671 46 H HA 0.325 4.882 4.556 0.003 0.000 0.372 46 H C 0.978 176.306 175.328 0.001 0.000 1.227 46 H CA 0.253 56.324 56.048 0.039 0.000 1.426 46 H CB 0.140 29.900 29.762 -0.003 0.000 1.480 46 H HN 0.760 nan 8.280 nan 0.000 0.611 47 T N -2.347 112.124 114.554 -0.138 0.000 3.163 47 T HA 0.053 4.404 4.350 0.003 0.000 0.260 47 T C 1.794 176.404 174.700 -0.151 0.000 1.156 47 T CA 0.300 61.966 62.100 -0.724 0.000 1.072 47 T CB -0.702 67.375 68.868 -1.318 0.000 0.937 47 T HN 0.780 nan 8.240 nan 0.000 0.528 48 G N -0.580 108.380 108.800 0.266 0.000 2.920 48 G HA2 0.216 4.178 3.960 0.003 0.000 0.208 48 G HA3 0.216 4.178 3.960 0.003 0.000 0.208 48 G C -0.092 174.915 174.900 0.178 0.000 1.159 48 G CA -0.351 44.837 45.100 0.146 0.000 0.784 48 G HN 0.509 nan 8.290 nan 0.000 0.535 49 Y N -0.973 119.470 120.300 0.239 0.000 2.374 49 Y HA 0.456 5.008 4.550 0.002 0.000 0.322 49 Y C 1.660 177.658 175.900 0.163 0.000 1.275 49 Y CA -0.223 57.959 58.100 0.138 0.000 1.307 49 Y CB 1.531 40.028 38.460 0.062 0.000 1.282 49 Y HN 0.004 nan 8.280 nan 0.000 0.509 50 A N 0.481 123.405 122.820 0.173 0.000 2.019 50 A HA -0.085 4.237 4.320 0.003 0.000 0.219 50 A C 0.237 177.570 177.584 -0.418 0.000 1.164 50 A CA 1.449 53.390 52.037 -0.160 0.000 0.644 50 A CB -0.575 18.240 19.000 -0.308 0.000 0.805 50 A HN 0.714 nan 8.150 nan 0.000 0.449 51 H N -3.246 115.917 119.070 0.156 0.000 2.928 51 H HA 0.484 5.041 4.556 0.002 0.000 0.371 51 H C -1.271 174.164 175.328 0.179 0.000 1.186 51 H CA -0.425 55.611 56.048 -0.020 0.000 1.134 51 H CB 1.160 30.871 29.762 -0.086 0.000 1.824 51 H HN 0.553 nan 8.280 nan 0.000 0.554 52 W N 0.666 122.009 121.300 0.071 0.000 3.248 52 W HA 0.667 5.328 4.660 0.002 0.000 0.311 52 W C -2.021 174.389 176.519 -0.182 0.000 1.258 52 W CA -0.882 56.431 57.345 -0.053 0.000 1.191 52 W CB 1.193 30.651 29.460 -0.003 0.000 1.389 52 W HN 0.162 nan 8.180 nan 0.000 0.561 53 K N 1.823 122.202 120.400 -0.034 0.000 2.508 53 K HA 0.844 5.166 4.320 0.003 0.000 0.260 53 K C -0.362 176.038 176.600 -0.333 0.000 0.949 53 K CA -0.671 55.493 56.287 -0.204 0.000 0.834 53 K CB 1.961 34.379 32.500 -0.138 0.000 1.365 53 K HN 1.141 nan 8.250 nan 0.000 0.437 54 G N 0.819 109.382 108.800 -0.395 0.000 2.313 54 G HA2 0.367 4.328 3.960 0.003 0.000 0.296 54 G HA3 0.367 4.328 3.960 0.003 0.000 0.296 54 G C -1.909 172.960 174.900 -0.052 0.000 1.356 54 G CA -0.642 44.315 45.100 -0.239 0.000 0.833 54 G HN 0.311 nan 8.290 nan 0.000 0.552 55 Q N -1.414 118.526 119.800 0.233 0.000 2.458 55 Q HA 0.750 5.092 4.340 0.003 0.000 0.282 55 Q C -0.079 176.124 176.000 0.338 0.000 1.106 55 Q CA -0.911 55.028 55.803 0.227 0.000 0.814 55 Q CB 2.743 31.561 28.738 0.133 0.000 1.425 55 Q HN 1.362 nan 8.270 nan 0.000 0.437 56 V N -1.188 118.861 119.914 0.225 0.000 2.815 56 V HA 0.705 4.827 4.120 0.003 0.000 0.314 56 V C -1.064 175.086 176.094 0.093 0.000 1.064 56 V CA -1.132 61.250 62.300 0.136 0.000 0.952 56 V CB 1.559 33.442 31.823 0.099 0.000 1.020 56 V HN 0.679 nan 8.190 nan 0.000 0.439 57 L N 4.339 125.596 121.223 0.056 0.000 2.305 57 L HA 0.557 4.898 4.340 0.003 0.000 0.281 57 L C 0.053 177.055 176.870 0.221 0.000 1.085 57 L CA 0.272 55.202 54.840 0.149 0.000 0.813 57 L CB 0.868 43.068 42.059 0.235 0.000 1.157 57 L HN 1.106 nan 8.230 nan 0.000 0.436 58 N N 1.188 120.020 118.700 0.220 0.000 2.482 58 N HA 0.284 5.026 4.740 0.003 0.000 0.279 58 N C 0.802 176.465 175.510 0.255 0.000 1.182 58 N CA -0.130 53.061 53.050 0.236 0.000 0.969 58 N CB 0.792 39.359 38.487 0.133 0.000 1.201 58 N HN 0.559 nan 8.380 nan 0.000 0.523 59 S N -0.596 115.221 115.700 0.196 0.000 2.387 59 S HA -0.253 4.219 4.470 0.003 0.000 0.230 59 S C 0.957 175.548 174.600 -0.016 0.000 1.035 59 S CA 1.319 59.527 58.200 0.012 0.000 1.014 59 S CB -0.601 62.592 63.200 -0.012 0.000 0.836 59 S HN 0.629 nan 8.310 nan 0.000 0.466 60 D N 1.684 122.100 120.400 0.027 0.000 2.097 60 D HA -0.083 4.559 4.640 0.003 0.000 0.195 60 D C 2.081 178.397 176.300 0.027 0.000 0.989 60 D CA 1.480 55.491 54.000 0.020 0.000 0.827 60 D CB -0.330 40.488 40.800 0.029 0.000 0.966 60 D HN 0.649 nan 8.370 nan 0.000 0.456 61 E N 0.261 120.493 120.200 0.053 0.000 2.106 61 E HA -0.141 4.211 4.350 0.003 0.000 0.192 61 E C 2.108 178.740 176.600 0.052 0.000 0.984 61 E CA 0.209 56.646 56.400 0.061 0.000 0.806 61 E CB -0.041 29.711 29.700 0.088 0.000 0.750 61 E HN 0.087 nan 8.360 nan 0.000 0.458 62 L N 1.364 122.608 121.223 0.033 0.000 2.017 62 L HA -0.256 4.085 4.340 0.003 0.000 0.208 62 L C 2.421 179.270 176.870 -0.034 0.000 1.073 62 L CA 1.978 56.791 54.840 -0.044 0.000 0.745 62 L CB -0.520 41.339 42.059 -0.333 0.000 0.894 62 L HN 0.078 nan 8.230 nan 0.000 0.432 63 Q N -0.559 119.216 119.800 -0.041 0.000 2.096 63 Q HA -0.296 4.045 4.340 0.003 0.000 0.204 63 Q C 2.243 178.281 176.000 0.062 0.000 0.982 63 Q CA 2.104 57.916 55.803 0.016 0.000 0.850 63 Q CB -0.292 28.443 28.738 -0.006 0.000 0.901 63 Q HN 0.736 nan 8.270 nan 0.000 0.422 64 E N 0.033 120.254 120.200 0.035 0.000 2.058 64 E HA -0.222 4.129 4.350 0.003 0.000 0.194 64 E C 2.052 178.668 176.600 0.025 0.000 0.997 64 E CA 1.364 57.780 56.400 0.027 0.000 0.801 64 E CB -0.140 29.575 29.700 0.024 0.000 0.746 64 E HN 0.463 nan 8.360 nan 0.000 0.450 65 L N -0.108 121.140 121.223 0.040 0.000 2.046 65 L HA -0.202 4.140 4.340 0.003 0.000 0.208 65 L C 2.591 179.483 176.870 0.037 0.000 1.077 65 L CA 1.421 56.285 54.840 0.039 0.000 0.747 65 L CB -0.636 41.455 42.059 0.054 0.000 0.896 65 L HN 0.282 nan 8.230 nan 0.000 0.432 66 Y N 0.914 121.198 120.300 -0.027 0.000 2.165 66 Y HA -0.263 4.288 4.550 0.003 0.000 0.286 66 Y C 2.654 178.549 175.900 -0.009 0.000 1.155 66 Y CA 1.547 59.631 58.100 -0.025 0.000 1.164 66 Y CB -0.153 38.271 38.460 -0.060 0.000 0.978 66 Y HN 0.128 nan 8.280 nan 0.000 0.513 67 E N -0.092 120.022 120.200 -0.143 0.000 2.085 67 E HA -0.193 4.159 4.350 0.003 0.000 0.194 67 E C 2.406 178.893 176.600 -0.189 0.000 0.994 67 E CA 1.223 57.515 56.400 -0.180 0.000 0.801 67 E CB -0.752 28.919 29.700 -0.049 0.000 0.743 67 E HN 0.638 nan 8.360 nan 0.000 0.453 68 G N 1.278 110.005 108.800 -0.121 0.000 2.446 68 G HA2 -0.233 3.729 3.960 0.003 0.000 0.217 68 G HA3 -0.233 3.729 3.960 0.003 0.000 0.217 68 G C 1.775 176.602 174.900 -0.121 0.000 1.168 68 G CA 0.719 45.765 45.100 -0.090 0.000 0.771 68 G HN 0.177 nan 8.290 nan 0.000 0.551 69 L N -0.241 120.886 121.223 -0.159 0.000 2.017 69 L HA -0.084 4.258 4.340 0.003 0.000 0.208 69 L C 2.975 179.709 176.870 -0.226 0.000 1.073 69 L CA 1.481 56.234 54.840 -0.146 0.000 0.745 69 L CB -0.538 41.469 42.059 -0.086 0.000 0.894 69 L HN 0.188 nan 8.230 nan 0.000 0.432 70 R N 0.865 121.100 120.500 -0.442 0.000 2.073 70 R HA -0.173 4.169 4.340 0.003 0.000 0.234 70 R C 2.357 178.549 176.300 -0.180 0.000 1.134 70 R CA 1.504 57.385 56.100 -0.365 0.000 0.952 70 R CB -0.392 29.597 30.300 -0.517 0.000 0.850 70 R HN 0.317 nan 8.270 nan 0.000 0.433 71 L N 1.104 122.233 121.223 -0.156 0.000 2.189 71 L HA -0.190 4.151 4.340 0.003 0.000 0.214 71 L C 1.519 178.345 176.870 -0.072 0.000 1.097 71 L CA 1.112 55.897 54.840 -0.091 0.000 0.764 71 L CB -0.322 41.693 42.059 -0.073 0.000 0.900 71 L HN 0.247 nan 8.230 nan 0.000 0.436 72 N N -0.207 118.446 118.700 -0.079 0.000 2.270 72 N HA -0.033 4.709 4.740 0.003 0.000 0.198 72 N C 0.152 175.628 175.510 -0.057 0.000 1.117 72 N CA 0.131 53.146 53.050 -0.058 0.000 0.845 72 N CB 0.277 38.734 38.487 -0.049 0.000 0.980 72 N HN 0.172 nan 8.380 nan 0.000 0.486 73 N N -0.175 118.485 118.700 -0.067 0.000 2.747 73 N HA -0.173 4.569 4.740 0.003 0.000 0.249 73 N C -0.051 175.422 175.510 -0.060 0.000 1.107 73 N CA 0.486 53.503 53.050 -0.055 0.000 0.707 73 N CB -1.332 37.129 38.487 -0.043 0.000 1.054 73 N HN 0.280 nan 8.380 nan 0.000 0.555 74 M N -0.251 119.308 119.600 -0.068 0.000 2.475 74 M HA 0.152 4.633 4.480 0.003 0.000 0.261 74 M C 0.502 176.782 176.300 -0.034 0.000 1.177 74 M CA -0.066 55.191 55.300 -0.072 0.000 0.979 74 M CB 0.190 32.760 32.600 -0.049 0.000 1.482 74 M HN 0.239 nan 8.290 nan 0.000 0.484 75 N N 1.222 119.926 118.700 0.007 0.000 2.994 75 N HA 0.098 4.840 4.740 0.003 0.000 0.306 75 N C -1.052 174.554 175.510 0.159 0.000 1.348 75 N CA -0.167 52.992 53.050 0.183 0.000 1.109 75 N CB 0.011 38.582 38.487 0.140 0.000 1.415 75 N HN 0.183 nan 8.380 nan 0.000 0.529 76 K N 1.547 121.926 120.400 -0.036 0.000 2.575 76 K HA 0.263 4.584 4.320 0.003 0.000 0.236 76 K C -1.426 175.039 176.600 -0.225 0.000 0.976 76 K CA -0.440 55.813 56.287 -0.056 0.000 0.985 76 K CB 0.963 33.414 32.500 -0.081 0.000 1.198 76 K HN 0.119 nan 8.250 nan 0.000 0.464 77 Y N 0.405 120.728 120.300 0.039 0.000 2.524 77 Y HA 0.173 4.724 4.550 0.002 0.000 0.344 77 Y C 1.042 176.958 175.900 0.026 0.000 1.012 77 Y CA -0.668 57.461 58.100 0.048 0.000 1.068 77 Y CB 1.606 40.102 38.460 0.060 0.000 1.249 77 Y HN 0.490 nan 8.280 nan 0.000 0.468 78 D N 0.724 121.242 120.400 0.196 0.000 2.213 78 D HA -0.043 4.599 4.640 0.003 0.000 0.205 78 D C -0.650 175.570 176.300 -0.133 0.000 0.961 78 D CA 1.549 55.585 54.000 0.060 0.000 0.853 78 D CB 0.390 41.287 40.800 0.162 0.000 0.967 78 D HN 0.370 nan 8.370 nan 0.000 0.496 79 Y N -0.808 119.583 120.300 0.152 0.000 2.571 79 Y HA 0.386 4.938 4.550 0.003 0.000 0.341 79 Y C -0.421 175.525 175.900 0.078 0.000 1.076 79 Y CA -0.952 57.212 58.100 0.106 0.000 1.029 79 Y CB 2.140 40.629 38.460 0.049 0.000 1.308 79 Y HN -0.423 nan 8.280 nan 0.000 0.461 80 V N 3.250 123.305 119.914 0.234 0.000 2.656 80 V HA 0.555 4.677 4.120 0.003 0.000 0.307 80 V C -1.401 174.839 176.094 0.243 0.000 1.051 80 V CA -0.739 61.616 62.300 0.092 0.000 0.893 80 V CB 2.158 33.909 31.823 -0.119 0.000 0.999 80 V HN 0.529 nan 8.190 nan 0.000 0.426 81 L N 4.945 126.261 121.223 0.155 0.000 2.381 81 L HA 0.907 5.249 4.340 0.003 0.000 0.274 81 L C -0.134 176.850 176.870 0.190 0.000 0.988 81 L CA 0.316 55.263 54.840 0.180 0.000 0.824 81 L CB 2.128 44.229 42.059 0.070 0.000 1.263 81 L HN 0.910 nan 8.230 nan 0.000 0.410 82 T N 1.095 115.812 114.554 0.271 0.000 2.896 82 T HA 0.963 5.315 4.350 0.003 0.000 0.297 82 T C -0.242 174.580 174.700 0.204 0.000 1.108 82 T CA -0.071 62.178 62.100 0.249 0.000 1.004 82 T CB 1.834 70.910 68.868 0.346 0.000 1.159 82 T HN 0.823 nan 8.240 nan 0.000 0.499 83 G N 0.102 109.016 108.800 0.191 0.000 3.265 83 G HA2 0.437 4.399 3.960 0.003 0.000 0.171 83 G HA3 0.437 4.399 3.960 0.003 0.000 0.171 83 G C -1.306 173.723 174.900 0.215 0.000 1.110 83 G CA -0.901 44.309 45.100 0.183 0.000 0.855 83 G HN 0.854 nan 8.290 nan 0.000 0.658 84 Y N 2.097 122.440 120.300 0.071 0.000 2.632 84 Y HA 0.438 4.990 4.550 0.003 0.000 0.329 84 Y C -0.235 175.684 175.900 0.032 0.000 1.174 84 Y CA 0.724 58.859 58.100 0.058 0.000 1.469 84 Y CB 0.431 38.884 38.460 -0.011 0.000 1.242 84 Y HN 0.288 nan 8.280 nan 0.000 0.540 85 T N 7.781 122.023 114.554 -0.521 0.000 2.912 85 T HA 0.321 4.673 4.350 0.003 0.000 0.299 85 T C 0.277 174.563 174.700 -0.691 0.000 1.052 85 T CA -0.985 60.837 62.100 -0.462 0.000 0.996 85 T CB 1.785 70.565 68.868 -0.147 0.000 1.070 85 T HN 0.707 nan 8.240 nan 0.000 0.465 86 R N 0.925 121.124 120.500 -0.502 0.000 2.472 86 R HA 0.216 4.558 4.340 0.003 0.000 0.279 86 R C -0.690 175.540 176.300 -0.115 0.000 0.953 86 R CA -0.032 55.884 56.100 -0.307 0.000 1.088 86 R CB 0.350 30.579 30.300 -0.118 0.000 1.197 86 R HN 0.653 nan 8.270 nan 0.000 0.536 87 D N 0.418 120.760 120.400 -0.098 0.000 2.408 87 D HA 0.092 4.733 4.640 0.003 0.000 0.243 87 D C 0.737 177.054 176.300 0.028 0.000 1.075 87 D CA -0.451 53.547 54.000 -0.004 0.000 0.832 87 D CB 1.900 42.716 40.800 0.028 0.000 1.162 87 D HN -0.130 nan 8.370 nan 0.000 0.515 88 K N 2.064 122.472 120.400 0.014 0.000 2.009 88 K HA -0.176 4.146 4.320 0.003 0.000 0.210 88 K C 1.689 178.292 176.600 0.004 0.000 1.049 88 K CA 1.465 57.748 56.287 -0.006 0.000 0.929 88 K CB -0.086 32.413 32.500 -0.003 0.000 0.714 88 K HN 0.340 nan 8.250 nan 0.000 0.440 89 S N -0.406 115.314 115.700 0.033 0.000 2.370 89 S HA -0.170 4.301 4.470 0.003 0.000 0.226 89 S C 1.684 176.306 174.600 0.036 0.000 1.033 89 S CA 1.293 59.510 58.200 0.028 0.000 1.011 89 S CB -0.447 62.779 63.200 0.044 0.000 0.852 89 S HN 0.451 nan 8.310 nan 0.000 0.457 90 F N 1.689 121.605 119.950 -0.057 0.000 2.075 90 F HA 0.001 4.530 4.527 0.003 0.000 0.297 90 F C 2.085 177.829 175.800 -0.094 0.000 1.113 90 F CA 1.455 59.417 58.000 -0.063 0.000 1.218 90 F CB -0.358 38.609 39.000 -0.054 0.000 0.984 90 F HN 0.170 nan 8.300 nan 0.000 0.472 91 L N -0.211 121.083 121.223 0.117 0.000 2.042 91 L HA -0.265 4.076 4.340 0.003 0.000 0.210 91 L C 2.598 179.386 176.870 -0.138 0.000 1.076 91 L CA 1.599 56.413 54.840 -0.044 0.000 0.749 91 L CB -0.882 41.076 42.059 -0.168 0.000 0.893 91 L HN 0.318 nan 8.230 nan 0.000 0.432 92 A N -0.736 122.012 122.820 -0.119 0.000 1.902 92 A HA -0.303 4.018 4.320 0.003 0.000 0.217 92 A C 2.146 179.632 177.584 -0.164 0.000 1.181 92 A CA 2.036 53.998 52.037 -0.125 0.000 0.623 92 A CB -0.509 18.438 19.000 -0.088 0.000 0.818 92 A HN 0.462 nan 8.150 nan 0.000 0.443 93 M N -0.203 119.273 119.600 -0.207 0.000 2.159 93 M HA -0.065 4.417 4.480 0.003 0.000 0.263 93 M C 1.836 177.939 176.300 -0.328 0.000 1.063 93 M CA 1.468 56.608 55.300 -0.267 0.000 1.110 93 M CB -0.535 31.864 32.600 -0.333 0.000 1.374 93 M HN 0.117 nan 8.290 nan 0.000 0.411 94 V N -0.989 118.713 119.914 -0.353 0.000 2.332 94 V HA -0.259 3.862 4.120 0.003 0.000 0.248 94 V C 2.329 178.242 176.094 -0.302 0.000 1.055 94 V CA 1.706 63.807 62.300 -0.331 0.000 1.038 94 V CB -0.872 30.817 31.823 -0.224 0.000 0.651 94 V HN 0.371 nan 8.190 nan 0.000 0.450 95 V N 0.208 119.984 119.914 -0.230 0.000 2.295 95 V HA -0.263 3.859 4.120 0.003 0.000 0.246 95 V C 2.301 178.272 176.094 -0.204 0.000 1.049 95 V CA 2.262 64.450 62.300 -0.187 0.000 1.024 95 V CB -0.710 31.039 31.823 -0.124 0.000 0.648 95 V HN 0.567 nan 8.190 nan 0.000 0.447 96 D N -0.072 120.204 120.400 -0.207 0.000 2.149 96 D HA -0.135 4.507 4.640 0.003 0.000 0.198 96 D C 2.046 178.173 176.300 -0.289 0.000 0.990 96 D CA 1.389 55.268 54.000 -0.202 0.000 0.839 96 D CB -0.178 40.515 40.800 -0.178 0.000 0.948 96 D HN 0.417 nan 8.370 nan 0.000 0.460 97 I N 0.391 120.724 120.570 -0.394 0.000 2.202 97 I HA -0.212 3.959 4.170 0.003 0.000 0.242 97 I C 2.443 178.289 176.117 -0.452 0.000 1.091 97 I CA 0.567 61.518 61.300 -0.581 0.000 1.368 97 I CB -0.120 37.492 38.000 -0.647 0.000 1.058 97 I HN -0.126 nan 8.210 nan 0.000 0.410 98 V N 0.270 119.947 119.914 -0.395 0.000 2.343 98 V HA -0.332 3.790 4.120 0.003 0.000 0.247 98 V C 2.454 178.410 176.094 -0.231 0.000 1.051 98 V CA 1.939 64.018 62.300 -0.367 0.000 1.036 98 V CB -0.720 30.770 31.823 -0.556 0.000 0.654 98 V HN 0.447 nan 8.190 nan 0.000 0.451 99 Q N 0.025 119.705 119.800 -0.199 0.000 2.045 99 Q HA -0.306 4.036 4.340 0.003 0.000 0.206 99 Q C 2.334 178.273 176.000 -0.103 0.000 0.991 99 Q CA 2.558 58.288 55.803 -0.120 0.000 0.851 99 Q CB -0.220 28.455 28.738 -0.106 0.000 0.911 99 Q HN 0.749 nan 8.270 nan 0.000 0.418 100 E N -0.455 119.660 120.200 -0.141 0.000 2.106 100 E HA -0.172 4.179 4.350 0.003 0.000 0.192 100 E C 1.883 178.463 176.600 -0.034 0.000 0.984 100 E CA 0.839 57.190 56.400 -0.083 0.000 0.806 100 E CB -0.056 29.585 29.700 -0.099 0.000 0.750 100 E HN 0.407 nan 8.360 nan 0.000 0.458 101 L N 0.584 121.763 121.223 -0.073 0.000 2.131 101 L HA -0.166 4.176 4.340 0.003 0.000 0.210 101 L C 2.514 179.394 176.870 0.016 0.000 1.092 101 L CA 1.089 55.939 54.840 0.017 0.000 0.759 101 L CB -0.307 41.751 42.059 -0.002 0.000 0.903 101 L HN 0.061 nan 8.230 nan 0.000 0.435 102 K N -0.030 120.356 120.400 -0.023 0.000 2.097 102 K HA -0.170 4.152 4.320 0.003 0.000 0.205 102 K C 2.095 178.696 176.600 0.002 0.000 1.050 102 K CA 1.220 57.502 56.287 -0.009 0.000 0.938 102 K CB -0.127 32.363 32.500 -0.016 0.000 0.718 102 K HN 0.442 nan 8.250 nan 0.000 0.442 103 Q N 0.525 120.325 119.800 -0.001 0.000 2.170 103 Q HA -0.215 4.127 4.340 0.003 0.000 0.203 103 Q C 2.105 178.115 176.000 0.017 0.000 0.976 103 Q CA 1.285 57.092 55.803 0.007 0.000 0.858 103 Q CB -0.048 28.694 28.738 0.006 0.000 0.907 103 Q HN 0.214 nan 8.270 nan 0.000 0.433 104 Q N 0.890 120.708 119.800 0.030 0.000 2.187 104 Q HA -0.062 4.280 4.340 0.003 0.000 0.199 104 Q C -0.125 175.893 176.000 0.030 0.000 0.957 104 Q CA 0.945 56.772 55.803 0.039 0.000 0.857 104 Q CB 0.426 29.206 28.738 0.070 0.000 0.929 104 Q HN 0.112 nan 8.270 nan 0.000 0.453 105 N N -0.709 118.008 118.700 0.028 0.000 2.640 105 N HA 0.258 4.999 4.740 0.003 0.000 0.262 105 N C -2.579 172.937 175.510 0.009 0.000 1.174 105 N CA -1.862 51.199 53.050 0.019 0.000 0.791 105 N CB 1.489 39.991 38.487 0.025 0.000 1.279 105 N HN -0.140 nan 8.380 nan 0.000 0.535 106 P HA -0.099 nan 4.420 nan 0.000 0.217 106 P C 0.801 178.100 177.300 -0.002 0.000 1.148 106 P CA 1.089 64.191 63.100 0.004 0.000 0.828 106 P CB 0.298 32.001 31.700 0.005 0.000 0.783 107 R N -0.935 119.560 120.500 -0.009 0.000 2.307 107 R HA 0.085 4.427 4.340 0.003 0.000 0.199 107 R C 0.970 177.234 176.300 -0.059 0.000 1.000 107 R CA -0.151 55.935 56.100 -0.023 0.000 1.023 107 R CB -0.872 29.417 30.300 -0.019 0.000 0.908 107 R HN 0.308 nan 8.270 nan 0.000 0.473 108 L N 1.980 123.175 121.223 -0.047 0.000 2.540 108 L HA -0.014 4.327 4.340 0.003 0.000 0.276 108 L C -0.407 176.413 176.870 -0.083 0.000 1.212 108 L CA 0.169 54.964 54.840 -0.075 0.000 0.893 108 L CB 0.657 42.709 42.059 -0.011 0.000 1.138 108 L HN -0.225 nan 8.230 nan 0.000 0.491 109 V N 6.271 126.062 119.914 -0.206 0.000 2.350 109 V HA 0.150 4.272 4.120 0.003 0.000 0.276 109 V C -0.517 175.662 176.094 0.142 0.000 1.028 109 V CA -0.456 61.790 62.300 -0.091 0.000 0.860 109 V CB 1.008 32.688 31.823 -0.238 0.000 0.990 109 V HN 0.558 nan 8.190 nan 0.000 0.453 110 Y N 6.101 126.425 120.300 0.040 0.000 2.367 110 Y HA 0.565 5.117 4.550 0.002 0.000 0.342 110 Y C -0.300 175.660 175.900 0.099 0.000 0.979 110 Y CA -1.399 56.740 58.100 0.067 0.000 1.161 110 Y CB 1.467 39.946 38.460 0.032 0.000 1.155 110 Y HN 0.356 nan 8.280 nan 0.000 0.503 111 V N 7.335 127.395 119.914 0.244 0.000 2.348 111 V HA 0.217 4.339 4.120 0.003 0.000 0.270 111 V C -0.143 175.888 176.094 -0.106 0.000 1.037 111 V CA -0.683 61.639 62.300 0.036 0.000 0.872 111 V CB 0.626 32.508 31.823 0.098 0.000 1.002 111 V HN 0.933 nan 8.190 nan 0.000 0.464 112 C N 4.950 124.043 119.300 -0.345 0.000 2.319 112 C HA 0.573 5.034 4.460 0.003 0.000 0.323 112 C C -0.255 174.680 174.990 -0.093 0.000 1.277 112 C CA -0.590 58.243 59.018 -0.308 0.000 1.517 112 C CB 0.623 27.983 27.740 -0.632 0.000 2.206 112 C HN 0.907 nan 8.230 nan 0.000 0.486 113 D N 7.283 127.691 120.400 0.012 0.000 2.443 113 D HA 0.337 4.979 4.640 0.003 0.000 0.221 113 D C -2.057 174.238 176.300 -0.008 0.000 1.097 113 D CA -1.943 52.070 54.000 0.021 0.000 0.865 113 D CB 1.292 42.137 40.800 0.075 0.000 1.034 113 D HN 0.484 nan 8.370 nan 0.000 0.511 114 P HA 0.037 nan 4.420 nan 0.000 0.244 114 P C -0.302 176.758 177.300 -0.400 0.000 1.769 114 P CA -0.339 62.487 63.100 -0.457 0.000 1.102 114 P CB 0.087 31.491 31.700 -0.494 0.000 1.937 115 V N 4.543 124.363 119.914 -0.156 0.000 2.446 115 V HA 0.037 4.159 4.120 0.003 0.000 0.276 115 V C 1.673 177.788 176.094 0.036 0.000 1.030 115 V CA 0.553 62.886 62.300 0.054 0.000 1.033 115 V CB 0.509 32.520 31.823 0.313 0.000 0.993 115 V HN 0.392 nan 8.190 nan 0.000 0.477 116 L N 3.619 124.864 121.223 0.038 0.000 2.815 116 L HA 0.638 4.979 4.340 0.003 0.000 0.241 116 L C 1.007 177.888 176.870 0.017 0.000 1.047 116 L CA 0.681 55.539 54.840 0.030 0.000 0.939 116 L CB 0.622 42.612 42.059 -0.115 0.000 1.490 116 L HN 0.824 nan 8.230 nan 0.000 0.510 117 G N -1.125 107.584 108.800 -0.152 0.000 2.336 117 G HA2 0.286 4.248 3.960 0.003 0.000 0.286 117 G HA3 0.286 4.248 3.960 0.003 0.000 0.286 117 G C -2.398 172.133 174.900 -0.615 0.000 1.269 117 G CA -0.272 44.282 45.100 -0.910 0.000 0.873 117 G HN -0.125 nan 8.290 nan 0.000 0.494 118 D N -1.041 118.838 120.400 -0.868 0.000 2.665 118 D HA 0.637 5.279 4.640 0.003 0.000 0.287 118 D C -0.723 175.096 176.300 -0.801 0.000 1.266 118 D CA -0.493 53.186 54.000 -0.536 0.000 0.830 118 D CB 2.649 43.334 40.800 -0.191 0.000 1.356 118 D HN 0.384 nan 8.370 nan 0.000 0.437 123 E N 1.031 121.177 120.200 -0.090 0.000 2.316 123 E HA 0.706 5.057 4.350 0.003 0.000 0.258 123 E C 0.137 176.589 176.600 -0.247 0.000 0.952 123 E CA -0.354 55.982 56.400 -0.107 0.000 0.818 123 E CB 1.065 30.727 29.700 -0.063 0.000 1.260 123 E HN 0.225 nan 8.360 nan 0.000 0.416 124 G N -0.269 108.335 108.800 -0.327 0.000 2.504 124 G HA2 0.493 4.455 3.960 0.003 0.000 0.288 124 G HA3 0.493 4.455 3.960 0.003 0.000 0.288 124 G C -0.919 173.693 174.900 -0.481 0.000 1.182 124 G CA -0.543 44.101 45.100 -0.760 0.000 0.894 124 G HN 0.390 nan 8.290 nan 0.000 0.521 125 S N 0.903 116.233 115.700 -0.618 0.000 2.619 125 S HA 0.423 4.894 4.470 0.003 0.000 0.280 125 S C -0.140 174.282 174.600 -0.297 0.000 1.150 125 S CA -0.726 57.300 58.200 -0.290 0.000 0.978 125 S CB 1.623 64.717 63.200 -0.178 0.000 1.041 125 S HN 0.498 nan 8.310 nan 0.000 0.485 126 M N 2.511 122.078 119.600 -0.056 0.000 2.255 126 M HA 0.306 4.787 4.480 0.003 0.000 0.336 126 M C -0.263 176.113 176.300 0.127 0.000 1.135 126 M CA -0.030 55.284 55.300 0.023 0.000 1.145 126 M CB 0.046 32.712 32.600 0.109 0.000 1.473 126 M HN 0.772 nan 8.290 nan 0.000 0.462 127 Y N 0.178 120.567 120.300 0.148 0.000 2.445 127 Y HA 0.401 4.953 4.550 0.003 0.000 0.247 127 Y C 0.443 176.501 175.900 0.263 0.000 1.129 127 Y CA -0.438 57.769 58.100 0.179 0.000 1.251 127 Y CB 0.415 38.999 38.460 0.207 0.000 1.176 127 Y HN 0.391 nan 8.280 nan 0.000 0.522 128 V N 0.516 120.624 119.914 0.323 0.000 3.078 128 V HA 0.572 4.694 4.120 0.003 0.000 0.311 128 V C -2.470 173.709 176.094 0.142 0.000 1.138 128 V CA -2.697 59.725 62.300 0.203 0.000 1.007 128 V CB 2.500 34.409 31.823 0.144 0.000 1.045 128 V HN -0.178 nan 8.190 nan 0.000 0.432 129 P HA 0.169 nan 4.420 nan 0.000 0.269 129 P C 0.494 177.841 177.300 0.078 0.000 1.209 129 P CA 0.226 63.376 63.100 0.085 0.000 0.776 129 P CB 0.484 32.224 31.700 0.065 0.000 0.876 130 E N 2.116 122.357 120.200 0.068 0.000 2.267 130 E HA -0.243 4.109 4.350 0.003 0.000 0.197 130 E C 0.661 177.291 176.600 0.050 0.000 0.998 130 E CA 1.284 57.718 56.400 0.058 0.000 0.830 130 E CB -0.092 29.637 29.700 0.048 0.000 0.751 130 E HN 0.465 nan 8.360 nan 0.000 0.491 131 D N 0.080 120.507 120.400 0.044 0.000 2.378 131 D HA -0.133 4.508 4.640 0.003 0.000 0.227 131 D C 1.722 178.041 176.300 0.031 0.000 1.012 131 D CA 0.276 54.295 54.000 0.032 0.000 0.905 131 D CB 0.070 40.884 40.800 0.023 0.000 0.895 131 D HN 0.292 nan 8.370 nan 0.000 0.532 132 L N 0.099 121.355 121.223 0.055 0.000 2.270 132 L HA -0.005 4.337 4.340 0.003 0.000 0.210 132 L C 2.325 179.281 176.870 0.143 0.000 1.104 132 L CA 0.350 55.229 54.840 0.064 0.000 0.804 132 L CB -0.399 41.735 42.059 0.124 0.000 0.937 132 L HN -0.012 nan 8.230 nan 0.000 0.450 133 L N 0.474 121.780 121.223 0.139 0.000 1.990 133 L HA -0.189 4.152 4.340 0.003 0.000 0.213 133 L C -0.477 176.453 176.870 0.100 0.000 1.072 133 L CA 2.320 57.237 54.840 0.128 0.000 0.755 133 L CB -1.375 40.711 42.059 0.045 0.000 0.889 133 L HN 0.153 nan 8.230 nan 0.000 0.432 134 P HA -0.136 nan 4.420 nan 0.000 0.216 134 P C 1.912 179.224 177.300 0.021 0.000 1.150 134 P CA 1.416 64.533 63.100 0.029 0.000 0.837 134 P CB -0.021 31.687 31.700 0.014 0.000 0.786 135 V N -2.035 117.878 119.914 -0.003 0.000 2.358 135 V HA -0.246 3.876 4.120 0.003 0.000 0.246 135 V C 2.164 178.223 176.094 -0.058 0.000 1.047 135 V CA 1.659 63.922 62.300 -0.062 0.000 1.035 135 V CB -1.499 30.240 31.823 -0.140 0.000 0.658 135 V HN 0.012 nan 8.190 nan 0.000 0.452 136 Y N 1.044 121.343 120.300 -0.003 0.000 2.145 136 Y HA -0.187 4.364 4.550 0.003 0.000 0.286 136 Y C 2.560 178.453 175.900 -0.012 0.000 1.145 136 Y CA 1.600 59.698 58.100 -0.004 0.000 1.148 136 Y CB -0.398 38.051 38.460 -0.018 0.000 0.981 136 Y HN 0.176 nan 8.280 nan 0.000 0.507 137 K N -0.156 120.328 120.400 0.139 0.000 2.026 137 K HA -0.193 4.129 4.320 0.003 0.000 0.208 137 K C 1.931 178.557 176.600 0.043 0.000 1.048 137 K CA 1.979 58.306 56.287 0.066 0.000 0.929 137 K CB -0.229 32.291 32.500 0.034 0.000 0.713 137 K HN 0.398 nan 8.250 nan 0.000 0.439 138 E N 0.293 120.511 120.200 0.031 0.000 2.122 138 E HA -0.087 4.264 4.350 0.003 0.000 0.190 138 E C 1.597 178.205 176.600 0.014 0.000 0.977 138 E CA 0.976 57.386 56.400 0.016 0.000 0.820 138 E CB 0.282 29.986 29.700 0.006 0.000 0.770 138 E HN 0.140 nan 8.360 nan 0.000 0.462 139 K N -0.670 119.734 120.400 0.008 0.000 2.424 139 K HA 0.104 4.426 4.320 0.003 0.000 0.198 139 K C 1.778 178.396 176.600 0.030 0.000 1.190 139 K CA 0.124 56.412 56.287 0.001 0.000 0.935 139 K CB 0.711 33.192 32.500 -0.033 0.000 1.087 139 K HN -0.125 nan 8.250 nan 0.000 0.524 140 V N 0.544 120.484 119.914 0.044 0.000 2.256 140 V HA -0.155 3.967 4.120 0.003 0.000 0.240 140 V C 2.053 178.241 176.094 0.156 0.000 1.036 140 V CA 1.265 63.642 62.300 0.129 0.000 1.008 140 V CB -0.412 31.480 31.823 0.115 0.000 0.648 140 V HN -0.035 nan 8.190 nan 0.000 0.453 141 V N 0.723 120.715 119.914 0.130 0.000 2.324 141 V HA -0.186 3.935 4.120 0.003 0.000 0.250 141 V C 0.066 176.190 176.094 0.050 0.000 1.060 141 V CA 2.628 64.965 62.300 0.062 0.000 1.042 141 V CB -1.948 29.899 31.823 0.041 0.000 0.650 141 V HN 0.493 nan 8.190 nan 0.000 0.450 142 P HA -0.115 nan 4.420 nan 0.000 0.219 142 P C 1.812 179.157 177.300 0.074 0.000 1.146 142 P CA 1.292 64.424 63.100 0.053 0.000 0.808 142 P CB 0.009 31.734 31.700 0.041 0.000 0.779 143 L N -2.125 119.168 121.223 0.117 0.000 2.375 143 L HA 0.141 4.483 4.340 0.003 0.000 0.215 143 L C 1.134 178.163 176.870 0.264 0.000 1.108 143 L CA -0.204 54.742 54.840 0.177 0.000 0.830 143 L CB -0.486 41.695 42.059 0.204 0.000 0.959 143 L HN -0.096 nan 8.230 nan 0.000 0.457 144 A N -0.254 122.654 122.820 0.146 0.000 2.407 144 A HA 0.056 4.378 4.320 0.003 0.000 0.248 144 A C 0.410 177.990 177.584 -0.007 0.000 1.082 144 A CA -0.101 51.883 52.037 -0.088 0.000 0.785 144 A CB 0.246 19.026 19.000 -0.365 0.000 1.020 144 A HN 0.241 nan 8.150 nan 0.000 0.489 145 D N 0.401 120.801 120.400 -0.000 0.000 2.431 145 D HA 0.193 4.835 4.640 0.003 0.000 0.227 145 D C -0.094 176.229 176.300 0.038 0.000 1.030 145 D CA 0.931 54.960 54.000 0.048 0.000 0.897 145 D CB 0.440 41.288 40.800 0.081 0.000 1.058 145 D HN 0.510 nan 8.370 nan 0.000 0.500 146 I N 2.303 122.871 120.570 -0.004 0.000 2.499 146 I HA 0.349 4.520 4.170 0.003 0.000 0.288 146 I C -0.590 175.492 176.117 -0.059 0.000 1.048 146 I CA -0.905 60.401 61.300 0.010 0.000 1.062 146 I CB 2.340 40.379 38.000 0.065 0.000 1.238 146 I HN -0.152 nan 8.210 nan 0.000 0.426 147 I N 2.234 122.777 120.570 -0.045 0.000 2.785 147 I HA 0.688 4.860 4.170 0.003 0.000 0.302 147 I C -0.040 176.066 176.117 -0.020 0.000 1.069 147 I CA -0.444 60.814 61.300 -0.069 0.000 1.045 147 I CB 2.521 40.459 38.000 -0.103 0.000 1.236 147 I HN 0.569 nan 8.210 nan 0.000 0.429 148 T N 1.134 115.681 114.554 -0.012 0.000 3.585 148 T HA 0.486 4.837 4.350 0.003 0.000 0.252 148 T C -2.548 172.122 174.700 -0.050 0.000 1.382 148 T CA -1.395 60.717 62.100 0.019 0.000 1.584 148 T CB 0.028 68.973 68.868 0.128 0.000 0.892 148 T HN 0.546 nan 8.240 nan 0.000 0.671 149 P HA 0.256 nan 4.420 nan 0.000 0.276 149 P C -0.276 176.965 177.300 -0.098 0.000 1.252 149 P CA -0.404 62.635 63.100 -0.103 0.000 0.802 149 P CB 1.174 32.796 31.700 -0.130 0.000 1.035 150 N N -0.172 118.481 118.700 -0.078 0.000 2.405 150 N HA 0.072 4.814 4.740 0.003 0.000 0.269 150 N C 1.171 176.652 175.510 -0.050 0.000 1.249 150 N CA -0.819 52.193 53.050 -0.063 0.000 0.974 150 N CB 0.641 39.111 38.487 -0.028 0.000 1.204 150 N HN 0.428 nan 8.380 nan 0.000 0.565 151 Q N -0.491 119.292 119.800 -0.029 0.000 2.045 151 Q HA -0.258 4.084 4.340 0.003 0.000 0.206 151 Q C 1.693 177.685 176.000 -0.014 0.000 0.991 151 Q CA 1.853 57.640 55.803 -0.026 0.000 0.851 151 Q CB -0.267 28.465 28.738 -0.010 0.000 0.911 151 Q HN 0.754 nan 8.270 nan 0.000 0.418 152 F N 1.493 121.374 119.950 -0.116 0.000 2.091 152 F HA -0.227 4.301 4.527 0.003 0.000 0.299 152 F C 1.780 177.502 175.800 -0.131 0.000 1.103 152 F CA 2.261 60.185 58.000 -0.127 0.000 1.228 152 F CB -0.151 38.761 39.000 -0.146 0.000 0.984 152 F HN 0.206 nan 8.300 nan 0.000 0.477 153 E N -0.095 119.960 120.200 -0.242 0.000 2.152 153 E HA -0.087 4.264 4.350 0.003 0.000 0.192 153 E C 2.350 178.785 176.600 -0.275 0.000 0.983 153 E CA 0.824 57.031 56.400 -0.322 0.000 0.818 153 E CB -0.419 29.164 29.700 -0.195 0.000 0.758 153 E HN 0.469 nan 8.360 nan 0.000 0.467 154 A N 1.583 124.285 122.820 -0.197 0.000 1.933 154 A HA -0.253 4.069 4.320 0.003 0.000 0.218 154 A C 1.940 179.417 177.584 -0.178 0.000 1.175 154 A CA 1.489 53.428 52.037 -0.163 0.000 0.628 154 A CB -0.341 18.585 19.000 -0.123 0.000 0.814 154 A HN 0.159 nan 8.150 nan 0.000 0.444 155 E N -0.167 119.904 120.200 -0.215 0.000 2.028 155 E HA -0.137 4.215 4.350 0.003 0.000 0.191 155 E C 1.993 178.443 176.600 -0.250 0.000 0.988 155 E CA 1.175 57.446 56.400 -0.215 0.000 0.799 155 E CB -0.327 29.241 29.700 -0.221 0.000 0.755 155 E HN 0.604 nan 8.360 nan 0.000 0.447 156 L N 0.762 121.753 121.223 -0.386 0.000 2.013 156 L HA -0.245 4.097 4.340 0.003 0.000 0.212 156 L C 2.493 179.240 176.870 -0.206 0.000 1.073 156 L CA 1.112 55.746 54.840 -0.344 0.000 0.753 156 L CB -0.409 41.370 42.059 -0.467 0.000 0.890 156 L HN 0.182 nan 8.230 nan 0.000 0.432 157 L N -0.794 120.313 121.223 -0.194 0.000 2.217 157 L HA -0.124 4.217 4.340 0.003 0.000 0.211 157 L C 2.547 179.362 176.870 -0.091 0.000 1.107 157 L CA 1.284 56.049 54.840 -0.124 0.000 0.783 157 L CB -0.353 41.629 42.059 -0.128 0.000 0.919 157 L HN 0.391 nan 8.230 nan 0.000 0.442 158 S N -1.751 113.888 115.700 -0.102 0.000 2.502 158 S HA 0.207 4.678 4.470 0.003 0.000 0.215 158 S C 1.603 176.165 174.600 -0.062 0.000 1.009 158 S CA 0.388 58.544 58.200 -0.072 0.000 0.908 158 S CB 0.842 63.999 63.200 -0.072 0.000 0.801 158 S HN 0.447 nan 8.310 nan 0.000 0.505 159 G N 1.432 110.185 108.800 -0.079 0.000 2.179 159 G HA2 -0.251 3.710 3.960 0.003 0.000 0.260 159 G HA3 -0.251 3.710 3.960 0.003 0.000 0.260 159 G C 0.130 174.998 174.900 -0.053 0.000 0.977 159 G CA 0.111 45.174 45.100 -0.062 0.000 0.641 159 G HN 0.578 nan 8.290 nan 0.000 0.533 160 R N 0.345 120.809 120.500 -0.060 0.000 2.532 160 R HA 0.507 4.848 4.340 0.003 0.000 0.295 160 R C 0.122 176.377 176.300 -0.075 0.000 0.968 160 R CA -0.745 55.328 56.100 -0.045 0.000 0.916 160 R CB 1.174 31.455 30.300 -0.032 0.000 1.124 160 R HN 0.094 nan 8.270 nan 0.000 0.463 161 K N 2.215 122.575 120.400 -0.067 0.000 2.185 161 K HA 0.325 4.646 4.320 0.003 0.000 0.271 161 K C -0.170 176.278 176.600 -0.253 0.000 1.013 161 K CA -0.245 55.937 56.287 -0.174 0.000 0.943 161 K CB 0.940 33.324 32.500 -0.194 0.000 0.998 161 K HN 0.393 nan 8.250 nan 0.000 0.468 162 I N 2.880 123.258 120.570 -0.320 0.000 2.355 162 I HA 0.151 4.323 4.170 0.003 0.000 0.288 162 I C 0.152 176.064 176.117 -0.341 0.000 0.999 162 I CA -0.359 60.800 61.300 -0.235 0.000 1.163 162 I CB 1.064 38.993 38.000 -0.119 0.000 1.316 162 I HN 0.699 nan 8.210 nan 0.000 0.454 163 H N 2.417 121.487 119.070 0.000 0.000 2.874 163 H HA 0.251 4.809 4.556 0.003 0.000 0.264 163 H C 0.336 175.665 175.328 0.001 0.000 1.007 163 H CA -0.043 56.006 56.048 0.002 0.000 1.207 163 H CB 0.598 30.361 29.762 0.002 0.000 1.487 163 H HN 0.593 nan 8.280 nan 0.000 0.505 164 S N -1.340 114.412 115.700 0.087 0.000 2.643 164 S HA 0.081 4.552 4.470 0.003 0.000 0.270 164 S C 0.596 175.213 174.600 0.028 0.000 1.166 164 S CA -0.918 57.314 58.200 0.054 0.000 0.815 164 S CB 2.165 65.399 63.200 0.058 0.000 1.139 164 S HN 0.173 nan 8.310 nan 0.000 0.472 165 Q N 0.146 119.959 119.800 0.022 0.000 2.124 165 Q HA -0.136 4.205 4.340 0.003 0.000 0.202 165 Q C 1.216 177.226 176.000 0.016 0.000 0.977 165 Q CA 2.129 57.940 55.803 0.015 0.000 0.850 165 Q CB -0.211 28.535 28.738 0.013 0.000 0.901 165 Q HN 0.792 nan 8.270 nan 0.000 0.429 166 E N 0.409 120.621 120.200 0.020 0.000 2.112 166 E HA -0.130 4.221 4.350 0.003 0.000 0.190 166 E C 1.628 178.241 176.600 0.021 0.000 0.979 166 E CA 1.169 57.581 56.400 0.020 0.000 0.814 166 E CB 0.093 29.805 29.700 0.020 0.000 0.762 166 E HN 0.415 nan 8.360 nan 0.000 0.460 167 E N 0.420 120.636 120.200 0.027 0.000 2.204 167 E HA -0.104 4.248 4.350 0.003 0.000 0.194 167 E C 1.967 178.569 176.600 0.005 0.000 0.989 167 E CA 0.747 57.162 56.400 0.026 0.000 0.824 167 E CB -0.072 29.657 29.700 0.049 0.000 0.756 167 E HN 0.263 nan 8.360 nan 0.000 0.477 168 A N 1.237 124.056 122.820 -0.001 0.000 1.898 168 A HA -0.121 4.201 4.320 0.003 0.000 0.216 168 A C 2.152 179.730 177.584 -0.008 0.000 1.181 168 A CA 0.895 52.922 52.037 -0.015 0.000 0.620 168 A CB -0.529 18.462 19.000 -0.015 0.000 0.819 168 A HN 0.129 nan 8.150 nan 0.000 0.442 169 L N -1.134 120.094 121.223 0.007 0.000 2.275 169 L HA -0.116 4.225 4.340 0.003 0.000 0.215 169 L C 2.765 179.651 176.870 0.025 0.000 1.119 169 L CA 0.904 55.756 54.840 0.021 0.000 0.790 169 L CB -0.376 41.700 42.059 0.029 0.000 0.919 169 L HN 0.341 nan 8.230 nan 0.000 0.443 170 R N -0.745 119.765 120.500 0.017 0.000 2.093 170 R HA -0.057 4.285 4.340 0.003 0.000 0.224 170 R C 2.273 178.577 176.300 0.007 0.000 1.101 170 R CA 0.834 56.945 56.100 0.019 0.000 0.979 170 R CB -0.243 30.067 30.300 0.017 0.000 0.877 170 R HN 0.150 nan 8.270 nan 0.000 0.441 171 V N 1.397 121.303 119.914 -0.012 0.000 2.407 171 V HA -0.248 3.874 4.120 0.003 0.000 0.248 171 V C 2.256 178.319 176.094 -0.052 0.000 1.055 171 V CA 1.661 63.941 62.300 -0.035 0.000 1.049 171 V CB -0.316 31.476 31.823 -0.053 0.000 0.662 171 V HN 0.335 nan 8.190 nan 0.000 0.455 172 M N -0.679 118.890 119.600 -0.053 0.000 2.229 172 M HA -0.158 4.324 4.480 0.003 0.000 0.264 172 M C 1.909 178.162 176.300 -0.077 0.000 1.063 172 M CA 1.602 56.831 55.300 -0.118 0.000 1.114 172 M CB -0.573 31.975 32.600 -0.086 0.000 1.387 172 M HN 0.277 nan 8.290 nan 0.000 0.420 173 D N 0.583 121.023 120.400 0.066 0.000 2.117 173 D HA -0.115 4.526 4.640 0.003 0.000 0.197 173 D C 1.951 178.311 176.300 0.099 0.000 0.987 173 D CA 1.385 55.481 54.000 0.161 0.000 0.829 173 D CB -0.153 40.708 40.800 0.101 0.000 0.961 173 D HN 0.357 nan 8.370 nan 0.000 0.460 174 M N -0.234 119.385 119.600 0.032 0.000 2.159 174 M HA -0.098 4.383 4.480 0.003 0.000 0.263 174 M C 2.216 178.516 176.300 -0.000 0.000 1.063 174 M CA 0.977 56.285 55.300 0.014 0.000 1.110 174 M CB -0.166 32.429 32.600 -0.008 0.000 1.374 174 M HN -0.001 nan 8.290 nan 0.000 0.411 175 L N -1.169 120.023 121.223 -0.051 0.000 2.093 175 L HA -0.207 4.134 4.340 0.003 0.000 0.208 175 L C 2.640 179.479 176.870 -0.052 0.000 1.085 175 L CA 0.924 55.711 54.840 -0.087 0.000 0.755 175 L CB -1.079 40.881 42.059 -0.165 0.000 0.904 175 L HN 0.360 nan 8.230 nan 0.000 0.435 176 H N -0.260 118.808 119.070 -0.003 0.000 2.352 176 H HA -0.138 4.419 4.556 0.003 0.000 0.299 176 H C 2.631 177.961 175.328 0.004 0.000 1.097 176 H CA 1.848 57.897 56.048 0.003 0.000 1.311 176 H CB -0.200 29.565 29.762 0.006 0.000 1.377 176 H HN 0.414 nan 8.280 nan 0.000 0.504 177 S N 0.381 116.163 115.700 0.136 0.000 2.402 177 S HA -0.121 4.351 4.470 0.003 0.000 0.229 177 S C 2.146 176.776 174.600 0.050 0.000 1.021 177 S CA 0.830 59.074 58.200 0.074 0.000 0.974 177 S CB -0.379 62.851 63.200 0.050 0.000 0.800 177 S HN 0.272 nan 8.310 nan 0.000 0.484 178 M N 0.815 120.438 119.600 0.038 0.000 2.460 178 M HA 0.146 4.628 4.480 0.003 0.000 0.263 178 M C 1.924 178.244 176.300 0.034 0.000 1.071 178 M CA 1.221 56.536 55.300 0.025 0.000 1.096 178 M CB -0.249 32.356 32.600 0.009 0.000 1.408 178 M HN 0.737 nan 8.290 nan 0.000 0.463 179 G N -0.768 108.061 108.800 0.049 0.000 4.220 179 G HA2 -0.069 3.893 3.960 0.003 0.000 0.197 179 G HA3 -0.069 3.893 3.960 0.003 0.000 0.197 179 G C -2.467 172.477 174.900 0.072 0.000 1.518 179 G CA -0.739 44.394 45.100 0.055 0.000 0.955 179 G HN 0.259 nan 8.290 nan 0.000 0.353 180 P HA 0.314 nan 4.420 nan 0.000 0.267 180 P C -0.509 176.912 177.300 0.200 0.000 1.205 180 P CA 0.267 63.414 63.100 0.079 0.000 0.765 180 P CB 1.050 32.756 31.700 0.010 0.000 0.828 181 D N 0.667 121.170 120.400 0.171 0.000 2.348 181 D HA -0.007 4.635 4.640 0.003 0.000 0.216 181 D C 0.180 176.641 176.300 0.269 0.000 0.970 181 D CA 1.352 55.466 54.000 0.189 0.000 0.889 181 D CB 0.072 40.926 40.800 0.089 0.000 0.912 181 D HN 0.343 nan 8.370 nan 0.000 0.524 182 T N 0.109 114.792 114.554 0.214 0.000 2.928 182 T HA 0.507 4.859 4.350 0.003 0.000 0.296 182 T C -0.559 174.181 174.700 0.067 0.000 1.000 182 T CA -0.603 61.606 62.100 0.182 0.000 0.989 182 T CB 2.671 71.617 68.868 0.130 0.000 1.005 182 T HN -0.351 nan 8.240 nan 0.000 0.442 183 V N 3.317 123.240 119.914 0.016 0.000 2.638 183 V HA 0.670 4.792 4.120 0.003 0.000 0.306 183 V C -0.756 175.335 176.094 -0.005 0.000 1.052 183 V CA -0.776 61.469 62.300 -0.090 0.000 0.885 183 V CB 2.171 33.805 31.823 -0.315 0.000 0.999 183 V HN 0.715 nan 8.190 nan 0.000 0.424 184 V N 5.793 125.716 119.914 0.016 0.000 2.482 184 V HA 0.466 4.588 4.120 0.003 0.000 0.295 184 V C -0.292 175.798 176.094 -0.006 0.000 1.026 184 V CA -0.325 62.008 62.300 0.056 0.000 0.856 184 V CB 1.929 33.859 31.823 0.178 0.000 1.001 184 V HN 0.732 nan 8.190 nan 0.000 0.424 185 I N 4.813 125.365 120.570 -0.031 0.000 2.308 185 I HA 0.122 4.294 4.170 0.003 0.000 0.293 185 I C 1.786 177.839 176.117 -0.106 0.000 1.078 185 I CA 0.038 61.297 61.300 -0.069 0.000 1.292 185 I CB 1.635 39.601 38.000 -0.058 0.000 1.423 185 I HN 0.831 nan 8.210 nan 0.000 0.493 186 T N 1.027 115.465 114.554 -0.194 0.000 3.035 186 T HA -0.012 4.340 4.350 0.003 0.000 0.268 186 T C 0.597 175.145 174.700 -0.253 0.000 1.109 186 T CA 0.550 62.429 62.100 -0.368 0.000 1.119 186 T CB -0.097 68.396 68.868 -0.625 0.000 0.900 186 T HN 0.627 nan 8.240 nan 0.000 0.503 187 S N -0.091 115.521 115.700 -0.147 0.000 2.556 187 S HA 0.603 5.075 4.470 0.003 0.000 0.280 187 S C -0.890 173.675 174.600 -0.058 0.000 1.141 187 S CA -0.466 57.678 58.200 -0.094 0.000 0.883 187 S CB 1.696 64.844 63.200 -0.086 0.000 1.103 187 S HN 0.929 nan 8.310 nan 0.000 0.453 188 S N 0.223 115.901 115.700 -0.037 0.000 2.638 188 S HA 0.653 5.125 4.470 0.003 0.000 0.274 188 S C -1.182 173.411 174.600 -0.012 0.000 1.157 188 S CA -0.762 57.424 58.200 -0.023 0.000 0.826 188 S CB 1.533 64.720 63.200 -0.021 0.000 1.139 188 S HN 0.555 nan 8.310 nan 0.000 0.474 189 D N 0.805 121.199 120.400 -0.009 0.000 2.342 189 D HA 0.278 4.919 4.640 0.003 0.000 0.221 189 D C 0.044 176.349 176.300 0.007 0.000 1.101 189 D CA 0.105 54.103 54.000 -0.003 0.000 0.837 189 D CB -0.058 40.739 40.800 -0.005 0.000 0.938 189 D HN 0.435 nan 8.370 nan 0.000 0.508 190 L N 2.935 124.163 121.223 0.008 0.000 2.380 190 L HA 0.210 4.552 4.340 0.003 0.000 0.273 190 L C -1.788 175.096 176.870 0.023 0.000 1.138 190 L CA -1.378 53.471 54.840 0.015 0.000 0.832 190 L CB 0.361 42.428 42.059 0.012 0.000 1.124 190 L HN -0.197 nan 8.230 nan 0.000 0.454 191 P HA 0.089 nan 4.420 nan 0.000 0.277 191 P C -0.816 176.497 177.300 0.023 0.000 1.240 191 P CA -0.360 62.755 63.100 0.026 0.000 0.798 191 P CB 1.773 33.484 31.700 0.019 0.000 0.979 192 S N 1.762 117.479 115.700 0.028 0.000 2.537 192 S HA 0.461 4.933 4.470 0.003 0.000 0.301 192 S C -1.499 173.073 174.600 -0.048 0.000 1.092 192 S CA -1.969 56.231 58.200 -0.001 0.000 1.048 192 S CB 0.882 64.099 63.200 0.028 0.000 1.053 192 S HN 0.331 nan 8.310 nan 0.000 0.501 193 P HA -0.020 nan 4.420 nan 0.000 0.233 193 P C 0.540 177.749 177.300 -0.151 0.000 1.167 193 P CA 0.580 63.628 63.100 -0.086 0.000 0.770 193 P CB 0.218 31.874 31.700 -0.074 0.000 0.837 194 Q N 0.003 119.643 119.800 -0.267 0.000 2.435 194 Q HA 0.220 4.562 4.340 0.003 0.000 0.207 194 Q C 1.229 177.001 176.000 -0.381 0.000 0.956 194 Q CA 0.909 56.412 55.803 -0.499 0.000 0.917 194 Q CB 0.092 28.105 28.738 -1.210 0.000 0.997 194 Q HN 0.324 nan 8.270 nan 0.000 0.497 195 G N -0.122 108.590 108.800 -0.147 0.000 2.326 195 G HA2 -0.085 3.877 3.960 0.003 0.000 0.413 195 G HA3 -0.085 3.877 3.960 0.003 0.000 0.413 195 G C 0.249 175.215 174.900 0.111 0.000 1.444 195 G CA -0.180 44.928 45.100 0.013 0.000 1.002 195 G HN 0.029 nan 8.290 nan 0.000 0.649 196 S N -0.295 115.461 115.700 0.094 0.000 2.474 196 S HA -0.112 4.360 4.470 0.003 0.000 0.235 196 S C 1.513 176.178 174.600 0.110 0.000 0.997 196 S CA 1.532 59.782 58.200 0.083 0.000 0.949 196 S CB -0.224 63.006 63.200 0.050 0.000 0.766 196 S HN 1.302 nan 8.310 nan 0.000 0.517 197 N N -0.009 118.793 118.700 0.170 0.000 2.322 197 N HA 0.091 4.833 4.740 0.003 0.000 0.216 197 N C -0.945 174.590 175.510 0.042 0.000 1.144 197 N CA -0.253 52.856 53.050 0.099 0.000 0.830 197 N CB -0.386 38.138 38.487 0.062 0.000 1.034 197 N HN 0.413 nan 8.380 nan 0.000 0.484 198 Y N 0.337 120.635 120.300 -0.002 0.000 2.536 198 Y HA 0.557 5.108 4.550 0.003 0.000 0.347 198 Y C -0.051 175.844 175.900 -0.008 0.000 1.000 198 Y CA -1.280 56.816 58.100 -0.006 0.000 1.051 198 Y CB 1.566 40.020 38.460 -0.010 0.000 1.259 198 Y HN -0.023 nan 8.280 nan 0.000 0.468 199 L N 0.733 122.033 121.223 0.129 0.000 2.327 199 L HA 0.749 5.090 4.340 0.003 0.000 0.258 199 L C -1.403 175.510 176.870 0.071 0.000 1.024 199 L CA -1.350 53.531 54.840 0.067 0.000 0.825 199 L CB 1.185 43.252 42.059 0.013 0.000 1.386 199 L HN 0.315 nan 8.230 nan 0.000 0.417 200 I N 1.634 122.228 120.570 0.040 0.000 2.437 200 I HA 0.566 4.737 4.170 0.003 0.000 0.298 200 I C -0.425 175.697 176.117 0.009 0.000 0.984 200 I CA -0.723 60.596 61.300 0.031 0.000 1.214 200 I CB 1.805 39.819 38.000 0.023 0.000 1.365 200 I HN 0.408 nan 8.210 nan 0.000 0.469 201 V N 6.940 126.862 119.914 0.013 0.000 2.540 201 V HA 0.510 4.631 4.120 0.003 0.000 0.302 201 V C -0.140 175.964 176.094 0.018 0.000 1.035 201 V CA -0.565 61.736 62.300 0.002 0.000 0.873 201 V CB 2.535 34.369 31.823 0.017 0.000 0.992 201 V HN 0.451 nan 8.190 nan 0.000 0.428 202 L N 4.000 125.230 121.223 0.012 0.000 2.365 202 L HA 0.897 5.238 4.340 0.003 0.000 0.273 202 L C 0.315 177.208 176.870 0.037 0.000 1.000 202 L CA -0.387 54.467 54.840 0.023 0.000 0.819 202 L CB 2.209 44.274 42.059 0.011 0.000 1.284 202 L HN 0.756 nan 8.230 nan 0.000 0.418 203 G N 0.381 109.214 108.800 0.054 0.000 2.563 203 G HA2 0.619 4.581 3.960 0.003 0.000 0.302 203 G HA3 0.619 4.581 3.960 0.003 0.000 0.302 203 G C -1.644 173.306 174.900 0.084 0.000 1.301 203 G CA -0.403 44.741 45.100 0.074 0.000 0.965 203 G HN 0.400 nan 8.290 nan 0.000 0.480 204 S N -0.281 115.489 115.700 0.117 0.000 2.572 204 S HA 0.641 5.112 4.470 0.003 0.000 0.274 204 S C -1.151 173.603 174.600 0.257 0.000 1.150 204 S CA -0.609 57.707 58.200 0.194 0.000 0.944 204 S CB 1.860 65.250 63.200 0.317 0.000 1.071 204 S HN 0.789 nan 8.310 nan 0.000 0.479 205 Q N 2.816 122.711 119.800 0.158 0.000 2.289 205 Q HA 0.469 4.811 4.340 0.003 0.000 0.270 205 Q C -1.209 174.778 176.000 -0.023 0.000 1.038 205 Q CA -0.703 55.167 55.803 0.112 0.000 0.812 205 Q CB 1.583 30.376 28.738 0.093 0.000 1.300 205 Q HN 0.727 nan 8.270 nan 0.000 0.427 206 R N 3.277 123.716 120.500 -0.102 0.000 2.265 206 R HA 0.554 4.896 4.340 0.003 0.000 0.319 206 R C -0.899 175.373 176.300 -0.047 0.000 1.006 206 R CA -0.169 55.841 56.100 -0.149 0.000 0.880 206 R CB 0.661 30.794 30.300 -0.279 0.000 1.077 206 R HN 0.790 nan 8.270 nan 0.000 0.454 213 S N 0.120 115.820 115.700 -0.001 0.000 2.748 213 S HA 0.713 5.185 4.470 0.003 0.000 0.299 213 S C 0.212 174.808 174.600 -0.006 0.000 1.119 213 S CA -0.322 57.876 58.200 -0.003 0.000 0.997 213 S CB 1.693 64.890 63.200 -0.003 0.000 1.223 213 S HN 1.564 nan 8.310 nan 0.000 0.541 214 V N 3.874 123.782 119.914 -0.010 0.000 2.356 214 V HA 0.585 4.706 4.120 0.003 0.000 0.258 214 V C -0.391 175.690 176.094 -0.022 0.000 1.065 214 V CA 0.048 62.337 62.300 -0.018 0.000 0.935 214 V CB -0.320 31.490 31.823 -0.021 0.000 1.061 214 V HN 0.627 nan 8.190 nan 0.000 0.484 215 V N 6.073 125.973 119.914 -0.022 0.000 2.815 215 V HA 0.742 4.864 4.120 0.003 0.000 0.314 215 V C -0.335 175.739 176.094 -0.034 0.000 1.064 215 V CA -1.080 61.207 62.300 -0.022 0.000 0.952 215 V CB 2.252 34.069 31.823 -0.010 0.000 1.020 215 V HN 0.689 nan 8.190 nan 0.000 0.439 216 M N 2.986 122.568 119.600 -0.032 0.000 2.364 216 M HA 0.595 5.077 4.480 0.003 0.000 0.334 216 M C -0.512 175.784 176.300 -0.008 0.000 1.107 216 M CA -0.117 55.161 55.300 -0.036 0.000 0.988 216 M CB 1.306 33.883 32.600 -0.039 0.000 1.673 216 M HN 1.055 nan 8.290 nan 0.000 0.441 217 E N 3.117 123.320 120.200 0.007 0.000 2.199 217 E HA 0.549 4.901 4.350 0.003 0.000 0.265 217 E C -1.242 175.382 176.600 0.039 0.000 0.882 217 E CA -0.493 55.920 56.400 0.022 0.000 0.759 217 E CB 1.887 31.604 29.700 0.028 0.000 1.148 217 E HN 0.631 nan 8.360 nan 0.000 0.412 218 R N 3.676 124.198 120.500 0.036 0.000 2.686 218 R HA 0.573 4.915 4.340 0.003 0.000 0.286 218 R C -0.618 175.705 176.300 0.037 0.000 0.969 218 R CA -0.820 55.308 56.100 0.047 0.000 0.898 218 R CB 1.464 31.791 30.300 0.045 0.000 1.183 218 R HN 0.552 nan 8.270 nan 0.000 0.456 219 I N -1.681 118.913 120.570 0.041 0.000 2.969 219 I HA 0.700 4.871 4.170 0.003 0.000 0.307 219 I C -0.976 175.160 176.117 0.032 0.000 1.149 219 I CA -1.164 60.156 61.300 0.033 0.000 1.008 219 I CB 2.294 40.314 38.000 0.035 0.000 1.232 219 I HN 0.536 nan 8.210 nan 0.000 0.435 220 R N 4.112 124.627 120.500 0.025 0.000 2.673 220 R HA 0.853 5.194 4.340 0.003 0.000 0.281 220 R C -2.007 174.307 176.300 0.024 0.000 0.991 220 R CA -0.515 55.599 56.100 0.024 0.000 0.896 220 R CB 1.921 32.230 30.300 0.016 0.000 1.201 220 R HN 0.890 nan 8.270 nan 0.000 0.457 221 M N 2.456 122.075 119.600 0.031 0.000 2.518 221 M HA 0.367 4.849 4.480 0.003 0.000 0.300 221 M C -1.452 174.877 176.300 0.049 0.000 1.175 221 M CA -0.872 54.449 55.300 0.035 0.000 0.890 221 M CB 2.708 35.333 32.600 0.042 0.000 1.710 221 M HN 0.655 nan 8.290 nan 0.000 0.453 222 D N 3.193 123.636 120.400 0.071 0.000 2.414 222 D HA 0.555 5.196 4.640 0.003 0.000 0.232 222 D C -1.110 175.336 176.300 0.242 0.000 1.070 222 D CA -0.262 53.823 54.000 0.141 0.000 0.839 222 D CB 1.101 41.953 40.800 0.086 0.000 1.079 222 D HN 0.383 nan 8.370 nan 0.000 0.521 223 I N -1.638 119.045 120.570 0.188 0.000 2.608 223 I HA 0.584 4.755 4.170 0.003 0.000 0.295 223 I C -0.224 175.740 176.117 -0.256 0.000 1.049 223 I CA -1.322 59.992 61.300 0.024 0.000 1.063 223 I CB 1.609 39.601 38.000 -0.013 0.000 1.248 223 I HN -0.011 nan 8.210 nan 0.000 0.424 224 R N 3.452 123.600 120.500 -0.588 0.000 2.585 224 R HA 0.217 4.559 4.340 0.003 0.000 0.275 224 R C -0.286 175.821 176.300 -0.322 0.000 1.018 224 R CA 0.406 56.050 56.100 -0.760 0.000 1.072 224 R CB 0.412 30.393 30.300 -0.531 0.000 0.953 224 R HN 0.644 nan 8.270 nan 0.000 0.419 225 K N 1.766 122.018 120.400 -0.248 0.000 2.126 225 K HA 0.189 4.511 4.320 0.003 0.000 0.257 225 K C -0.496 176.078 176.600 -0.043 0.000 1.007 225 K CA -0.715 55.513 56.287 -0.099 0.000 0.928 225 K CB 1.133 33.597 32.500 -0.059 0.000 1.013 225 K HN 0.407 nan 8.250 nan 0.000 0.473 226 V N -0.143 119.784 119.914 0.023 0.000 2.427 226 V HA 0.042 4.164 4.120 0.003 0.000 0.268 226 V C 0.571 176.702 176.094 0.061 0.000 1.046 226 V CA -0.176 62.194 62.300 0.117 0.000 0.970 226 V CB 1.074 33.039 31.823 0.236 0.000 1.001 226 V HN 0.720 nan 8.190 nan 0.000 0.476 227 D N 3.889 124.324 120.400 0.058 0.000 2.371 227 D HA 0.252 4.894 4.640 0.003 0.000 0.234 227 D C 0.501 176.766 176.300 -0.059 0.000 1.049 227 D CA 1.225 55.226 54.000 0.002 0.000 0.907 227 D CB 0.533 41.340 40.800 0.013 0.000 0.891 227 D HN 1.002 nan 8.370 nan 0.000 0.531 228 A N -1.202 121.547 122.820 -0.118 0.000 2.534 228 A HA 0.564 4.885 4.320 0.003 0.000 0.300 228 A C -1.444 175.867 177.584 -0.455 0.000 1.223 228 A CA -0.508 51.334 52.037 -0.327 0.000 0.666 228 A CB 1.453 20.154 19.000 -0.497 0.000 1.316 228 A HN -0.111 nan 8.150 nan 0.000 0.468 229 V N 1.151 120.719 119.914 -0.575 0.000 2.326 229 V HA 0.496 4.618 4.120 0.003 0.000 0.281 229 V C -1.440 174.316 176.094 -0.563 0.000 1.015 229 V CA -0.115 61.916 62.300 -0.448 0.000 0.823 229 V CB 0.327 31.996 31.823 -0.257 0.000 1.009 229 V HN 0.566 nan 8.190 nan 0.000 0.436 230 F N 3.838 123.742 119.950 -0.077 0.000 2.397 230 F HA 0.621 5.149 4.527 0.002 0.000 0.331 230 F C 0.329 176.063 175.800 -0.110 0.000 1.090 230 F CA -0.716 57.243 58.000 -0.067 0.000 1.065 230 F CB 1.557 40.535 39.000 -0.035 0.000 1.184 230 F HN 0.132 nan 8.300 nan 0.000 0.499 231 V N 1.339 121.295 119.914 0.069 0.000 2.547 231 V HA 0.639 4.760 4.120 0.003 0.000 0.299 231 V C 0.579 176.695 176.094 0.038 0.000 1.040 231 V CA -0.063 62.183 62.300 -0.089 0.000 0.913 231 V CB 1.076 32.676 31.823 -0.372 0.000 0.992 231 V HN 0.994 nan 8.190 nan 0.000 0.449 232 G N 3.167 111.968 108.800 0.002 0.000 2.176 232 G HA2 -0.312 3.650 3.960 0.003 0.000 0.253 232 G HA3 -0.312 3.650 3.960 0.003 0.000 0.253 232 G C 0.904 175.850 174.900 0.077 0.000 0.979 232 G CA 1.007 46.141 45.100 0.056 0.000 0.641 232 G HN 1.004 nan 8.290 nan 0.000 0.530 233 T N -1.752 112.846 114.554 0.072 0.000 2.821 233 T HA 0.152 4.504 4.350 0.003 0.000 0.267 233 T C 2.454 177.228 174.700 0.124 0.000 1.046 233 T CA 1.850 63.998 62.100 0.081 0.000 1.139 233 T CB -0.547 68.361 68.868 0.067 0.000 0.871 233 T HN 1.183 nan 8.240 nan 0.000 0.454 234 G N 1.473 110.327 108.800 0.089 0.000 2.421 234 G HA2 -0.108 3.853 3.960 0.003 0.000 0.217 234 G HA3 -0.108 3.853 3.960 0.003 0.000 0.217 234 G C 1.330 176.320 174.900 0.150 0.000 1.143 234 G CA 0.729 45.892 45.100 0.105 0.000 0.784 234 G HN 0.467 nan 8.290 nan 0.000 0.541 235 D N 0.399 120.864 120.400 0.109 0.000 2.117 235 D HA -0.084 4.558 4.640 0.003 0.000 0.198 235 D C 2.403 178.767 176.300 0.107 0.000 0.982 235 D CA 0.522 54.584 54.000 0.104 0.000 0.828 235 D CB -0.257 40.593 40.800 0.084 0.000 0.967 235 D HN 0.254 nan 8.370 nan 0.000 0.464 236 L N 0.286 121.577 121.223 0.114 0.000 2.046 236 L HA -0.113 4.229 4.340 0.003 0.000 0.208 236 L C 2.161 179.085 176.870 0.088 0.000 1.077 236 L CA 1.349 56.243 54.840 0.090 0.000 0.747 236 L CB -0.803 41.309 42.059 0.087 0.000 0.896 236 L HN -0.084 nan 8.230 nan 0.000 0.432 237 F N 0.253 120.217 119.950 0.022 0.000 2.069 237 F HA -0.237 4.291 4.527 0.003 0.000 0.298 237 F C 2.337 178.149 175.800 0.020 0.000 1.113 237 F CA 1.948 59.965 58.000 0.029 0.000 1.214 237 F CB -0.569 38.446 39.000 0.024 0.000 0.978 237 F HN 0.169 nan 8.300 nan 0.000 0.474 238 A N 0.298 123.252 122.820 0.224 0.000 1.902 238 A HA -0.116 4.206 4.320 0.003 0.000 0.217 238 A C 2.384 179.929 177.584 -0.064 0.000 1.181 238 A CA 1.904 54.000 52.037 0.099 0.000 0.623 238 A CB -1.611 17.462 19.000 0.123 0.000 0.818 238 A HN 0.523 nan 8.150 nan 0.000 0.443 239 A N -0.939 121.836 122.820 -0.074 0.000 1.902 239 A HA -0.139 4.182 4.320 0.003 0.000 0.217 239 A C 2.185 179.599 177.584 -0.283 0.000 1.181 239 A CA 2.055 53.988 52.037 -0.173 0.000 0.623 239 A CB -0.462 18.468 19.000 -0.116 0.000 0.818 239 A HN 0.441 nan 8.150 nan 0.000 0.443 240 M N -1.276 118.189 119.600 -0.224 0.000 2.156 240 M HA -0.024 4.458 4.480 0.003 0.000 0.264 240 M C 2.160 178.334 176.300 -0.211 0.000 1.067 240 M CA 1.057 56.223 55.300 -0.224 0.000 1.131 240 M CB -1.348 31.227 32.600 -0.043 0.000 1.368 240 M HN 0.446 nan 8.290 nan 0.000 0.416 241 L N 0.779 121.837 121.223 -0.274 0.000 2.083 241 L HA -0.142 4.200 4.340 0.003 0.000 0.209 241 L C 2.280 179.072 176.870 -0.130 0.000 1.083 241 L CA 1.431 56.159 54.840 -0.186 0.000 0.752 241 L CB -0.868 41.058 42.059 -0.221 0.000 0.899 241 L HN 0.256 nan 8.230 nan 0.000 0.433 242 L N -0.859 120.226 121.223 -0.230 0.000 2.012 242 L HA -0.213 4.129 4.340 0.003 0.000 0.210 242 L C 2.475 179.061 176.870 -0.473 0.000 1.073 242 L CA 1.772 56.413 54.840 -0.331 0.000 0.748 242 L CB -0.506 41.281 42.059 -0.454 0.000 0.891 242 L HN 0.334 nan 8.230 nan 0.000 0.431 243 A N -0.510 121.920 122.820 -0.649 0.000 1.877 243 A HA -0.253 4.069 4.320 0.003 0.000 0.216 243 A C 1.841 179.160 177.584 -0.441 0.000 1.186 243 A CA 1.861 53.443 52.037 -0.759 0.000 0.620 243 A CB -1.252 17.146 19.000 -1.004 0.000 0.822 243 A HN 0.720 nan 8.150 nan 0.000 0.443 244 W N 0.404 121.698 121.300 -0.011 0.000 2.476 244 W HA -0.055 4.606 4.660 0.002 0.000 0.281 244 W C 2.700 179.299 176.519 0.134 0.000 1.230 244 W CA 1.305 58.712 57.345 0.102 0.000 1.287 244 W CB -0.390 29.120 29.460 0.084 0.000 1.108 244 W HN 0.468 nan 8.180 nan 0.000 0.567 245 T N -3.126 111.577 114.554 0.248 0.000 2.915 245 T HA -0.262 4.089 4.350 0.003 0.000 0.269 245 T C 1.429 176.259 174.700 0.217 0.000 1.071 245 T CA 1.661 63.892 62.100 0.218 0.000 1.132 245 T CB -0.672 68.296 68.868 0.168 0.000 0.878 245 T HN 0.222 nan 8.240 nan 0.000 0.479 246 H N 1.954 121.083 119.070 0.098 0.000 2.357 246 H HA 0.095 4.652 4.556 0.003 0.000 0.301 246 H C 2.088 177.480 175.328 0.107 0.000 1.082 246 H CA 1.391 57.533 56.048 0.157 0.000 1.342 246 H CB 0.032 29.888 29.762 0.157 0.000 1.389 246 H HN 0.132 nan 8.280 nan 0.000 0.511 247 K N -0.268 120.149 120.400 0.027 0.000 2.228 247 K HA -0.017 4.305 4.320 0.003 0.000 0.202 247 K C -0.027 176.350 176.600 -0.372 0.000 1.051 247 K CA 0.720 56.897 56.287 -0.183 0.000 0.960 247 K CB 0.233 32.663 32.500 -0.118 0.000 0.743 247 K HN 0.548 nan 8.250 nan 0.000 0.458 248 H N 0.936 120.095 119.070 0.148 0.000 2.423 248 H HA 0.159 4.717 4.556 0.002 0.000 0.237 248 H C -1.826 173.555 175.328 0.087 0.000 1.391 248 H CA -1.738 54.375 56.048 0.108 0.000 1.453 248 H CB 1.144 30.982 29.762 0.127 0.000 1.484 248 H HN -0.055 nan 8.280 nan 0.000 0.505 249 P HA -0.175 nan 4.420 nan 0.000 0.216 249 P C 0.346 177.702 177.300 0.094 0.000 1.153 249 P CA 1.207 64.359 63.100 0.086 0.000 0.858 249 P CB 0.569 32.287 31.700 0.030 0.000 0.789 250 N N 0.176 118.927 118.700 0.086 0.000 2.806 250 N HA 0.106 4.847 4.740 0.003 0.000 0.315 250 N C -0.263 175.290 175.510 0.072 0.000 1.738 250 N CA -0.030 53.062 53.050 0.070 0.000 0.993 250 N CB -0.072 38.444 38.487 0.049 0.000 1.324 250 N HN 0.084 nan 8.380 nan 0.000 0.493 251 N N 1.503 120.259 118.700 0.093 0.000 2.751 251 N HA 0.065 4.806 4.740 0.003 0.000 0.234 251 N C 0.455 176.010 175.510 0.075 0.000 1.403 251 N CA -0.289 52.805 53.050 0.073 0.000 0.747 251 N CB 0.583 39.116 38.487 0.077 0.000 1.326 251 N HN 0.100 nan 8.380 nan 0.000 0.532 252 L N 2.168 123.432 121.223 0.069 0.000 2.265 252 L HA 0.032 4.374 4.340 0.003 0.000 0.215 252 L C 2.170 179.068 176.870 0.047 0.000 1.117 252 L CA 1.804 56.688 54.840 0.074 0.000 0.782 252 L CB -0.098 42.007 42.059 0.077 0.000 0.914 252 L HN 0.417 nan 8.230 nan 0.000 0.441 253 K N -1.040 119.372 120.400 0.020 0.000 1.985 253 K HA -0.142 4.180 4.320 0.003 0.000 0.210 253 K C 1.880 178.451 176.600 -0.048 0.000 1.047 253 K CA 2.059 58.341 56.287 -0.008 0.000 0.932 253 K CB -0.240 32.251 32.500 -0.015 0.000 0.716 253 K HN 0.227 nan 8.250 nan 0.000 0.439 254 V N 1.497 121.357 119.914 -0.089 0.000 2.343 254 V HA -0.239 3.883 4.120 0.003 0.000 0.247 254 V C 2.478 178.464 176.094 -0.180 0.000 1.051 254 V CA 1.963 64.144 62.300 -0.199 0.000 1.036 254 V CB -0.739 30.873 31.823 -0.351 0.000 0.654 254 V HN 0.538 nan 8.190 nan 0.000 0.451 255 A N -0.970 121.833 122.820 -0.028 0.000 1.902 255 A HA -0.258 4.063 4.320 0.003 0.000 0.217 255 A C 2.313 179.913 177.584 0.027 0.000 1.181 255 A CA 2.277 54.378 52.037 0.107 0.000 0.623 255 A CB -1.042 18.084 19.000 0.209 0.000 0.818 255 A HN 0.608 nan 8.150 nan 0.000 0.443 256 C N -0.916 118.390 119.300 0.010 0.000 2.450 256 C HA 0.006 4.467 4.460 0.003 0.000 0.279 256 C C 2.560 177.530 174.990 -0.034 0.000 1.335 256 C CA 0.832 59.859 59.018 0.014 0.000 1.749 256 C CB -1.203 26.581 27.740 0.074 0.000 1.963 256 C HN 0.678 nan 8.230 nan 0.000 0.501 257 E N 0.999 121.147 120.200 -0.086 0.000 2.077 257 E HA -0.181 4.170 4.350 0.003 0.000 0.193 257 E C 2.181 178.665 176.600 -0.193 0.000 0.989 257 E CA 1.107 57.435 56.400 -0.119 0.000 0.800 257 E CB -0.043 29.576 29.700 -0.134 0.000 0.746 257 E HN 0.596 nan 8.360 nan 0.000 0.452 258 K N -0.061 120.136 120.400 -0.338 0.000 2.097 258 K HA -0.061 4.260 4.320 0.003 0.000 0.205 258 K C 2.256 178.629 176.600 -0.378 0.000 1.050 258 K CA 1.359 57.291 56.287 -0.592 0.000 0.938 258 K CB -0.052 31.627 32.500 -1.368 0.000 0.718 258 K HN 0.047 nan 8.250 nan 0.000 0.442 259 T N 1.125 115.566 114.554 -0.188 0.000 2.643 259 T HA -0.117 4.235 4.350 0.003 0.000 0.264 259 T C 2.037 176.708 174.700 -0.049 0.000 1.045 259 T CA 1.415 63.480 62.100 -0.059 0.000 1.155 259 T CB -0.223 68.474 68.868 -0.285 0.000 0.863 259 T HN -0.070 nan 8.240 nan 0.000 0.420 260 V N 1.559 121.471 119.914 -0.004 0.000 2.343 260 V HA -0.178 3.943 4.120 0.003 0.000 0.247 260 V C 2.728 178.821 176.094 -0.002 0.000 1.051 260 V CA 1.838 64.186 62.300 0.079 0.000 1.036 260 V CB -0.910 30.967 31.823 0.090 0.000 0.654 260 V HN 0.424 nan 8.190 nan 0.000 0.451 261 S N -0.298 115.360 115.700 -0.071 0.000 2.370 261 S HA -0.226 4.246 4.470 0.003 0.000 0.226 261 S C 2.114 176.642 174.600 -0.119 0.000 1.033 261 S CA 2.019 60.140 58.200 -0.131 0.000 1.011 261 S CB -0.488 62.655 63.200 -0.095 0.000 0.852 261 S HN 0.685 nan 8.310 nan 0.000 0.457 262 T N 2.882 117.446 114.554 0.017 0.000 2.684 262 T HA -0.051 4.301 4.350 0.003 0.000 0.267 262 T C 1.717 176.450 174.700 0.054 0.000 1.036 262 T CA 0.886 63.058 62.100 0.120 0.000 1.148 262 T CB -0.358 68.618 68.868 0.181 0.000 0.863 262 T HN 0.115 nan 8.240 nan 0.000 0.436 263 L N 0.608 121.853 121.223 0.037 0.000 2.046 263 L HA -0.113 4.229 4.340 0.003 0.000 0.208 263 L C 2.333 179.169 176.870 -0.057 0.000 1.077 263 L CA 1.995 56.848 54.840 0.021 0.000 0.747 263 L CB -1.278 40.838 42.059 0.094 0.000 0.896 263 L HN 0.410 nan 8.230 nan 0.000 0.432 264 H N -0.456 118.507 119.070 -0.178 0.000 2.265 264 H HA -0.203 4.355 4.556 0.003 0.000 0.295 264 H C 2.327 177.520 175.328 -0.225 0.000 1.084 264 H CA 2.325 58.221 56.048 -0.254 0.000 1.261 264 H CB -0.051 29.492 29.762 -0.365 0.000 1.360 264 H HN 0.377 nan 8.280 nan 0.000 0.487 265 H N -0.863 118.092 119.070 -0.190 0.000 2.387 265 H HA -0.093 4.465 4.556 0.003 0.000 0.299 265 H C 2.664 177.880 175.328 -0.186 0.000 1.099 265 H CA 1.410 57.338 56.048 -0.201 0.000 1.315 265 H CB -0.609 29.119 29.762 -0.058 0.000 1.380 265 H HN 0.282 nan 8.280 nan 0.000 0.513 266 V N 1.178 121.067 119.914 -0.041 0.000 2.307 266 V HA -0.196 3.925 4.120 0.003 0.000 0.245 266 V C 2.815 178.791 176.094 -0.197 0.000 1.045 266 V CA 1.224 63.471 62.300 -0.088 0.000 1.024 266 V CB -0.549 31.230 31.823 -0.072 0.000 0.651 266 V HN 0.224 nan 8.190 nan 0.000 0.449 267 L N -0.779 120.268 121.223 -0.293 0.000 2.093 267 L HA -0.154 4.188 4.340 0.003 0.000 0.208 267 L C 2.752 179.414 176.870 -0.346 0.000 1.085 267 L CA 1.109 55.669 54.840 -0.468 0.000 0.755 267 L CB -0.556 41.178 42.059 -0.542 0.000 0.904 267 L HN 0.310 nan 8.230 nan 0.000 0.435 268 Q N 0.046 119.652 119.800 -0.323 0.000 2.061 268 Q HA -0.252 4.090 4.340 0.003 0.000 0.204 268 Q C 2.270 178.194 176.000 -0.126 0.000 0.984 268 Q CA 1.692 57.349 55.803 -0.244 0.000 0.846 268 Q CB -0.290 28.238 28.738 -0.350 0.000 0.902 268 Q HN 0.423 nan 8.270 nan 0.000 0.421 269 R N -0.336 120.096 120.500 -0.112 0.000 2.081 269 R HA -0.096 4.246 4.340 0.003 0.000 0.235 269 R C 2.083 178.356 176.300 -0.043 0.000 1.131 269 R CA 1.769 57.833 56.100 -0.059 0.000 0.960 269 R CB -0.109 30.162 30.300 -0.048 0.000 0.856 269 R HN 0.168 nan 8.270 nan 0.000 0.436 270 T N 1.164 115.672 114.554 -0.077 0.000 2.746 270 T HA -0.095 4.257 4.350 0.003 0.000 0.267 270 T C 1.820 176.557 174.700 0.062 0.000 1.039 270 T CA 1.605 63.693 62.100 -0.020 0.000 1.142 270 T CB -0.121 68.689 68.868 -0.098 0.000 0.866 270 T HN 0.204 nan 8.240 nan 0.000 0.444 271 I N 0.871 121.465 120.570 0.040 0.000 2.252 271 I HA -0.194 3.978 4.170 0.003 0.000 0.245 271 I C 2.829 178.984 176.117 0.063 0.000 1.102 271 I CA 1.312 62.680 61.300 0.113 0.000 1.385 271 I CB -0.399 37.661 38.000 0.100 0.000 1.064 271 I HN 0.268 nan 8.210 nan 0.000 0.414 272 Q N -0.152 119.664 119.800 0.026 0.000 2.050 272 Q HA -0.215 4.127 4.340 0.003 0.000 0.202 272 Q C 2.552 178.569 176.000 0.028 0.000 0.980 272 Q CA 1.952 57.768 55.803 0.022 0.000 0.840 272 Q CB -0.267 28.476 28.738 0.008 0.000 0.898 272 Q HN 0.583 nan 8.270 nan 0.000 0.424 273 C N 0.170 119.487 119.300 0.029 0.000 2.432 273 C HA -0.121 4.340 4.460 0.003 0.000 0.277 273 C C 2.874 177.890 174.990 0.044 0.000 1.249 273 C CA 0.720 59.758 59.018 0.033 0.000 1.725 273 C CB -1.232 26.528 27.740 0.033 0.000 2.028 273 C HN 0.627 nan 8.230 nan 0.000 0.477 274 A N 0.606 123.463 122.820 0.062 0.000 1.902 274 A HA -0.212 4.109 4.320 0.003 0.000 0.217 274 A C 2.170 179.780 177.584 0.042 0.000 1.181 274 A CA 1.721 53.795 52.037 0.062 0.000 0.623 274 A CB -0.447 18.608 19.000 0.091 0.000 0.818 274 A HN 0.709 nan 8.150 nan 0.000 0.443 275 K N -0.489 119.935 120.400 0.041 0.000 2.057 275 K HA 0.016 4.337 4.320 0.003 0.000 0.206 275 K C 2.201 178.815 176.600 0.023 0.000 1.050 275 K CA 0.970 57.274 56.287 0.028 0.000 0.935 275 K CB -0.302 32.215 32.500 0.028 0.000 0.715 275 K HN 0.418 nan 8.250 nan 0.000 0.439 276 A N 1.310 124.145 122.820 0.025 0.000 2.125 276 A HA -0.202 4.119 4.320 0.003 0.000 0.219 276 A C 1.793 179.390 177.584 0.021 0.000 1.156 276 A CA 1.355 53.404 52.037 0.021 0.000 0.671 276 A CB -0.228 18.784 19.000 0.020 0.000 0.794 276 A HN 0.346 nan 8.150 nan 0.000 0.459 277 Q N -1.125 118.690 119.800 0.024 0.000 2.390 277 Q HA 0.358 4.700 4.340 0.003 0.000 0.216 277 Q C 1.269 177.281 176.000 0.020 0.000 0.916 277 Q CA 0.342 56.159 55.803 0.024 0.000 0.911 277 Q CB 0.064 28.821 28.738 0.031 0.000 1.035 277 Q HN 0.590 nan 8.270 nan 0.000 0.541 278 A N 0.794 123.625 122.820 0.018 0.000 2.275 278 A HA 0.592 4.914 4.320 0.003 0.000 0.282 278 A C 0.606 178.196 177.584 0.010 0.000 1.275 278 A CA 0.164 52.208 52.037 0.011 0.000 0.842 278 A CB -0.314 18.689 19.000 0.006 0.000 1.280 278 A HN 0.253 nan 8.150 nan 0.000 0.508 279 G N -1.296 107.508 108.800 0.006 0.000 2.510 279 G HA2 0.467 4.429 3.960 0.003 0.000 0.280 279 G HA3 0.467 4.429 3.960 0.003 0.000 0.280 279 G C -0.328 174.576 174.900 0.006 0.000 1.386 279 G CA -0.100 45.004 45.100 0.006 0.000 1.047 279 G HN 0.791 nan 8.290 nan 0.000 0.527 280 E N -0.901 119.302 120.200 0.006 0.000 2.313 280 E HA 0.431 4.783 4.350 0.003 0.000 0.276 280 E C 1.159 177.761 176.600 0.003 0.000 1.031 280 E CA 0.610 57.014 56.400 0.006 0.000 0.857 280 E CB 0.550 30.254 29.700 0.006 0.000 1.040 280 E HN 1.273 nan 8.360 nan 0.000 0.408 281 G N 2.875 111.676 108.800 0.002 0.000 2.186 281 G HA2 -0.253 3.709 3.960 0.003 0.000 0.266 281 G HA3 -0.253 3.709 3.960 0.003 0.000 0.266 281 G C 0.004 174.900 174.900 -0.005 0.000 0.982 281 G CA 0.511 45.610 45.100 -0.001 0.000 0.670 281 G HN 0.497 nan 8.290 nan 0.000 0.533 282 V N 1.296 121.208 119.914 -0.004 0.000 2.407 282 V HA 0.432 4.554 4.120 0.003 0.000 0.278 282 V C 1.021 177.107 176.094 -0.014 0.000 1.037 282 V CA -0.491 61.804 62.300 -0.008 0.000 0.900 282 V CB 1.500 33.321 31.823 -0.004 0.000 0.983 282 V HN 0.557 nan 8.190 nan 0.000 0.459 283 R N 6.686 127.172 120.500 -0.023 0.000 2.351 283 R HA 0.286 4.628 4.340 0.003 0.000 0.318 283 R C -2.461 173.816 176.300 -0.039 0.000 1.055 283 R CA -1.010 55.068 56.100 -0.038 0.000 0.968 283 R CB 0.440 30.711 30.300 -0.048 0.000 0.974 283 R HN 0.431 nan 8.270 nan 0.000 0.439 284 P HA -0.027 nan 4.420 nan 0.000 0.267 284 P C -0.624 176.645 177.300 -0.052 0.000 1.200 284 P CA -0.151 62.930 63.100 -0.031 0.000 0.772 284 P CB 0.896 32.584 31.700 -0.021 0.000 0.855 285 S N 2.429 118.109 115.700 -0.034 0.000 2.614 285 S HA 0.236 4.707 4.470 0.003 0.000 0.265 285 S C -1.719 172.820 174.600 -0.101 0.000 1.303 285 S CA -0.909 57.259 58.200 -0.054 0.000 1.000 285 S CB 0.088 63.282 63.200 -0.009 0.000 0.935 285 S HN 0.236 nan 8.310 nan 0.000 0.551 286 P HA -0.129 nan 4.420 nan 0.000 0.219 286 P C 1.573 178.700 177.300 -0.288 0.000 1.146 286 P CA 1.121 64.004 63.100 -0.362 0.000 0.808 286 P CB -0.017 31.239 31.700 -0.739 0.000 0.779 287 M N -0.679 118.864 119.600 -0.095 0.000 2.132 287 M HA -0.201 4.280 4.480 0.003 0.000 0.263 287 M C 1.745 178.128 176.300 0.139 0.000 1.065 287 M CA 1.839 57.268 55.300 0.216 0.000 1.122 287 M CB -0.337 32.448 32.600 0.309 0.000 1.365 287 M HN -0.081 nan 8.290 nan 0.000 0.411 288 Q N 0.062 119.909 119.800 0.078 0.000 2.378 288 Q HA -0.022 4.319 4.340 0.003 0.000 0.205 288 Q C 1.602 177.659 176.000 0.097 0.000 0.954 288 Q CA 0.794 56.644 55.803 0.077 0.000 0.901 288 Q CB 0.029 28.796 28.738 0.049 0.000 0.981 288 Q HN 0.527 nan 8.270 nan 0.000 0.483 289 L N 0.793 122.066 121.223 0.084 0.000 2.591 289 L HA 0.064 4.406 4.340 0.003 0.000 0.228 289 L C 0.364 177.385 176.870 0.252 0.000 1.133 289 L CA -0.151 54.777 54.840 0.147 0.000 0.880 289 L CB 0.147 42.197 42.059 -0.015 0.000 1.033 289 L HN 0.081 nan 8.230 nan 0.000 0.450 290 E N 1.637 121.970 120.200 0.222 0.000 2.414 290 E HA 0.095 4.447 4.350 0.003 0.000 0.263 290 E C 0.034 176.772 176.600 0.231 0.000 1.000 290 E CA -0.004 56.565 56.400 0.281 0.000 0.914 290 E CB 0.959 30.845 29.700 0.311 0.000 0.948 290 E HN 0.210 nan 8.360 nan 0.000 0.444 291 L N 3.384 124.730 121.223 0.205 0.000 2.578 291 L HA -0.088 4.254 4.340 0.003 0.000 0.279 291 L C 1.171 177.973 176.870 -0.114 0.000 1.227 291 L CA 0.321 55.175 54.840 0.023 0.000 0.900 291 L CB 0.057 42.107 42.059 -0.015 0.000 1.144 291 L HN 0.117 nan 8.230 nan 0.000 0.496 292 R N 3.469 123.902 120.500 -0.112 0.000 3.701 292 R HA 0.074 4.416 4.340 0.003 0.000 0.210 292 R C 0.681 176.867 176.300 -0.191 0.000 1.598 292 R CA -0.272 55.752 56.100 -0.128 0.000 1.427 292 R CB 0.003 30.268 30.300 -0.058 0.000 1.339 292 R HN 0.638 nan 8.270 nan 0.000 0.720 293 M N 0.446 119.796 119.600 -0.416 0.000 2.059 293 M HA -0.127 4.355 4.480 0.003 0.000 0.259 293 M C 1.826 178.053 176.300 -0.122 0.000 1.072 293 M CA 1.728 56.801 55.300 -0.378 0.000 1.117 293 M CB -0.286 31.751 32.600 -0.938 0.000 1.320 293 M HN 0.164 nan 8.290 nan 0.000 0.408 294 V N -0.258 119.493 119.914 -0.271 0.000 2.427 294 V HA -0.265 3.857 4.120 0.003 0.000 0.248 294 V C 2.044 178.138 176.094 -0.001 0.000 1.051 294 V CA 1.602 63.760 62.300 -0.236 0.000 1.048 294 V CB -0.749 30.883 31.823 -0.318 0.000 0.666 294 V HN 0.515 nan 8.190 nan 0.000 0.456 295 Q N -0.155 119.630 119.800 -0.025 0.000 2.436 295 Q HA -0.022 4.320 4.340 0.003 0.000 0.209 295 Q C 1.882 177.902 176.000 0.034 0.000 0.965 295 Q CA 1.050 56.858 55.803 0.008 0.000 0.910 295 Q CB -0.115 28.616 28.738 -0.013 0.000 0.980 295 Q HN 0.561 nan 8.270 nan 0.000 0.491 296 S N -0.003 115.730 115.700 0.056 0.000 2.572 296 S HA 0.088 4.560 4.470 0.003 0.000 0.228 296 S C 1.241 175.900 174.600 0.098 0.000 0.963 296 S CA -0.331 57.904 58.200 0.058 0.000 0.939 296 S CB 0.176 63.401 63.200 0.041 0.000 0.804 296 S HN 0.310 nan 8.310 nan 0.000 0.480 297 K N 2.375 122.875 120.400 0.167 0.000 2.089 297 K HA -0.193 4.128 4.320 0.003 0.000 0.210 297 K C 1.830 178.463 176.600 0.054 0.000 1.048 297 K CA 1.321 57.696 56.287 0.146 0.000 0.926 297 K CB -0.004 32.638 32.500 0.236 0.000 0.714 297 K HN 0.143 nan 8.250 nan 0.000 0.448 298 R N 0.666 121.194 120.500 0.046 0.000 2.148 298 R HA -0.054 4.287 4.340 0.003 0.000 0.223 298 R C 1.687 177.995 176.300 0.014 0.000 1.088 298 R CA 1.159 57.273 56.100 0.022 0.000 0.985 298 R CB -0.438 29.864 30.300 0.005 0.000 0.880 298 R HN 0.447 nan 8.270 nan 0.000 0.451 299 D N 0.829 121.234 120.400 0.008 0.000 2.178 299 D HA -0.052 4.590 4.640 0.003 0.000 0.202 299 D C 2.010 178.376 176.300 0.110 0.000 0.974 299 D CA 0.812 54.820 54.000 0.012 0.000 0.841 299 D CB 0.028 40.841 40.800 0.021 0.000 0.953 299 D HN 0.221 nan 8.370 nan 0.000 0.478 300 I N 1.410 122.039 120.570 0.100 0.000 2.233 300 I HA -0.195 3.977 4.170 0.003 0.000 0.243 300 I C 2.287 178.518 176.117 0.190 0.000 1.093 300 I CA 0.906 62.286 61.300 0.133 0.000 1.380 300 I CB -0.170 37.837 38.000 0.013 0.000 1.067 300 I HN -0.088 nan 8.210 nan 0.000 0.413 301 E N 0.145 120.410 120.200 0.107 0.000 2.077 301 E HA -0.223 4.128 4.350 0.003 0.000 0.193 301 E C 0.269 177.007 176.600 0.229 0.000 0.989 301 E CA 1.144 57.623 56.400 0.131 0.000 0.800 301 E CB -0.049 29.686 29.700 0.059 0.000 0.746 301 E HN 0.301 nan 8.360 nan 0.000 0.452 302 D N -0.088 120.407 120.400 0.159 0.000 2.584 302 D HA 0.114 4.756 4.640 0.003 0.000 0.238 302 D C -2.761 173.559 176.300 0.033 0.000 1.302 302 D CA -1.677 52.387 54.000 0.108 0.000 0.884 302 D CB 0.814 41.655 40.800 0.068 0.000 1.456 302 D HN -0.168 nan 8.370 nan 0.000 0.528 303 P HA 0.152 nan 4.420 nan 0.000 0.276 303 P C -0.137 177.182 177.300 0.032 0.000 1.230 303 P CA -0.275 62.855 63.100 0.051 0.000 0.776 303 P CB 0.990 32.772 31.700 0.136 0.000 0.888 304 E N 3.827 124.058 120.200 0.052 0.000 2.324 304 E HA 0.094 4.445 4.350 0.003 0.000 0.271 304 E C 0.008 176.708 176.600 0.167 0.000 1.028 304 E CA -0.703 55.742 56.400 0.075 0.000 0.890 304 E CB 0.207 29.926 29.700 0.031 0.000 1.004 304 E HN 0.242 nan 8.360 nan 0.000 0.431 305 I N 6.174 126.760 120.570 0.027 0.000 2.662 305 I HA -0.091 4.081 4.170 0.003 0.000 0.285 305 I C 0.965 177.075 176.117 -0.012 0.000 1.161 305 I CA 0.368 61.653 61.300 -0.024 0.000 1.415 305 I CB 0.250 38.207 38.000 -0.072 0.000 1.385 305 I HN 0.554 nan 8.210 nan 0.000 0.552 306 V N 5.260 125.140 119.914 -0.056 0.000 3.166 306 V HA 0.356 4.478 4.120 0.003 0.000 0.332 306 V C -0.026 175.987 176.094 -0.135 0.000 1.434 306 V CA -0.278 61.965 62.300 -0.096 0.000 1.121 306 V CB 0.165 31.892 31.823 -0.161 0.000 1.062 306 V HN 0.467 nan 8.190 nan 0.000 0.489 307 V N -2.793 117.061 119.914 -0.100 0.000 3.049 307 V HA 0.760 4.882 4.120 0.003 0.000 0.309 307 V C -1.301 174.760 176.094 -0.056 0.000 1.148 307 V CA -0.598 61.658 62.300 -0.073 0.000 0.990 307 V CB 2.192 33.975 31.823 -0.065 0.000 1.039 307 V HN 0.195 nan 8.190 nan 0.000 0.430 308 Q N 1.613 121.390 119.800 -0.038 0.000 2.340 308 Q HA 0.780 5.121 4.340 0.003 0.000 0.268 308 Q C -0.323 175.663 176.000 -0.023 0.000 1.031 308 Q CA -0.279 55.503 55.803 -0.036 0.000 0.804 308 Q CB 2.254 30.973 28.738 -0.032 0.000 1.286 308 Q HN 1.226 nan 8.270 nan 0.000 0.448 309 A N 1.936 124.742 122.820 -0.022 0.000 2.309 309 A HA 0.644 4.966 4.320 0.003 0.000 0.298 309 A C 0.094 177.673 177.584 -0.008 0.000 1.165 309 A CA -0.390 51.643 52.037 -0.007 0.000 0.821 309 A CB 0.369 19.367 19.000 -0.003 0.000 1.102 309 A HN 0.666 nan 8.150 nan 0.000 0.500 310 T N -0.058 114.495 114.554 -0.002 0.000 2.795 310 T HA 0.518 4.869 4.350 0.003 0.000 0.282 310 T C -0.227 174.474 174.700 0.003 0.000 0.980 310 T CA -0.648 61.450 62.100 -0.004 0.000 1.012 310 T CB 0.996 69.861 68.868 -0.006 0.000 0.936 310 T HN 0.402 nan 8.240 nan 0.000 0.457 311 V N 5.275 125.190 119.914 0.001 0.000 2.470 311 V HA 0.196 4.317 4.120 0.003 0.000 0.276 311 V C 0.739 176.837 176.094 0.007 0.000 1.040 311 V CA -0.370 61.934 62.300 0.006 0.000 1.008 311 V CB -0.113 31.712 31.823 0.004 0.000 0.990 311 V HN 0.777 nan 8.190 nan 0.000 0.477 312 L N 0.000 121.230 121.223 0.012 0.000 2.949 312 L HA 0.000 4.342 4.340 0.003 0.000 0.249 312 L CA 0.000 54.847 54.840 0.011 0.000 0.813 312 L CB 0.000 42.069 42.059 0.016 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502