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 2bie_1_A DATA FIRST_RESID 3 DATA SEQUENCE QVFNFNAGPS ALPKPALERA QKELLNFNDT QMSVMELSHR SQSYEEVHEQ DATA SEQUENCE AQNLLRELLQ IPNDYQILFL QGGASLQFTM LPMNLLTKGT IGNYVLTGSW DATA SEQUENCE SEKALKEAKL LGETHIAAST KANSYQSIPD FSEFQLNEND AYLHITSNNT DATA SEQUENCE IYGTQYQNFP EINHAPLIAD MSSDILSRPL KVNQFGMIYA GAQKNLGPSG DATA SEQUENCE VTVVIVKKDL LNTKVEQVPT MLQYATHIKS DSLYNTPPTF SIYMLRNVLD DATA SEQUENCE WIKDLGGAEA IAKQNEEKAK IIYDTIDESN GFYVGHAEKG SRSLMNVTFN DATA SEQUENCE LRNEELNQQF LAKAKEQGFV GLNGHRSVGG CRASIYNAVP IDACIALREL DATA SEQUENCE MIQFKENA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.628 176.000 -0.621 0.000 1.003 3 Q CA 0.000 55.538 55.803 -0.441 0.000 1.022 3 Q CB 0.000 28.535 28.738 -0.338 0.000 1.108 4 V N 4.141 123.587 119.914 -0.780 0.000 2.577 4 V HA 0.666 4.785 4.120 -0.001 0.000 0.303 4 V C -0.958 174.643 176.094 -0.822 0.000 1.042 4 V CA -0.580 61.336 62.300 -0.640 0.000 0.872 4 V CB 1.576 33.209 31.823 -0.316 0.000 0.998 4 V HN 0.630 nan 8.190 nan 0.000 0.423 5 F N 3.123 122.921 119.950 -0.254 0.000 2.445 5 F HA 0.468 4.994 4.527 -0.001 0.000 0.348 5 F C 0.367 176.108 175.800 -0.099 0.000 1.125 5 F CA -0.582 57.275 58.000 -0.239 0.000 0.983 5 F CB 1.419 40.201 39.000 -0.364 0.000 1.198 5 F HN 0.409 nan 8.300 nan 0.000 0.436 6 N N 3.800 122.456 118.700 -0.074 0.000 2.558 6 N HA 0.211 4.950 4.740 -0.001 0.000 0.233 6 N C -0.632 174.791 175.510 -0.145 0.000 1.038 6 N CA -0.310 52.711 53.050 -0.047 0.000 0.934 6 N CB 0.069 38.515 38.487 -0.069 0.000 1.175 6 N HN 0.451 nan 8.380 nan 0.000 0.512 7 F N 0.909 120.936 119.950 0.128 0.000 2.730 7 F HA 0.313 4.840 4.527 -0.001 0.000 0.295 7 F C 0.747 176.601 175.800 0.090 0.000 1.143 7 F CA -0.733 57.330 58.000 0.105 0.000 1.367 7 F CB -0.099 38.979 39.000 0.130 0.000 0.970 7 F HN 0.240 nan 8.300 nan 0.000 0.514 8 N N 0.819 119.643 118.700 0.207 0.000 2.454 8 N HA 0.061 4.801 4.740 -0.001 0.000 0.254 8 N C 1.079 176.741 175.510 0.253 0.000 1.228 8 N CA 0.427 53.592 53.050 0.191 0.000 0.900 8 N CB 1.255 39.824 38.487 0.136 0.000 1.089 8 N HN 0.267 nan 8.380 nan 0.000 0.449 9 A N 0.923 123.893 122.820 0.251 0.000 2.218 9 A HA 0.385 4.704 4.320 -0.001 0.000 0.209 9 A C 0.761 178.564 177.584 0.364 0.000 1.168 9 A CA 0.813 53.055 52.037 0.342 0.000 0.804 9 A CB -0.167 18.990 19.000 0.262 0.000 0.834 9 A HN 0.737 nan 8.150 nan 0.000 0.482 10 G N 0.110 109.043 108.800 0.222 0.000 2.026 10 G HA2 0.379 4.339 3.960 -0.001 0.000 0.208 10 G HA3 0.379 4.339 3.960 -0.001 0.000 0.208 10 G C -3.029 171.916 174.900 0.075 0.000 1.640 10 G CA -0.759 44.401 45.100 0.100 0.000 0.946 10 G HN 0.093 nan 8.290 nan 0.000 0.709 11 P HA 0.485 nan 4.420 nan 0.000 0.271 11 P C 0.406 177.731 177.300 0.041 0.000 1.233 11 P CA 0.138 63.241 63.100 0.004 0.000 0.795 11 P CB 0.725 32.422 31.700 -0.004 0.000 0.936 12 S N -1.577 114.134 115.700 0.018 0.000 2.776 12 S HA 0.747 5.217 4.470 -0.001 0.000 0.292 12 S C -0.804 173.805 174.600 0.016 0.000 1.187 12 S CA -0.816 57.429 58.200 0.076 0.000 0.834 12 S CB 0.799 64.103 63.200 0.173 0.000 1.199 12 S HN 0.551 nan 8.310 nan 0.000 0.514 13 A N 0.428 123.263 122.820 0.025 0.000 2.531 13 A HA 0.500 4.819 4.320 -0.001 0.000 0.236 13 A C -0.520 177.004 177.584 -0.100 0.000 1.062 13 A CA 0.140 52.148 52.037 -0.049 0.000 0.760 13 A CB -0.709 18.250 19.000 -0.069 0.000 0.995 13 A HN 0.631 nan 8.150 nan 0.000 0.501 14 L N 3.117 124.248 121.223 -0.153 0.000 2.334 14 L HA 0.557 4.896 4.340 -0.001 0.000 0.270 14 L C -1.982 174.664 176.870 -0.374 0.000 1.018 14 L CA -2.078 52.619 54.840 -0.238 0.000 0.811 14 L CB 1.071 43.013 42.059 -0.194 0.000 1.271 14 L HN 0.478 nan 8.230 nan 0.000 0.443 15 P HA 0.133 nan 4.420 nan 0.000 0.276 15 P C 0.057 177.036 177.300 -0.535 0.000 1.243 15 P CA -0.395 62.151 63.100 -0.924 0.000 0.768 15 P CB 0.893 31.352 31.700 -2.069 0.000 0.856 16 K N 5.800 125.985 120.400 -0.359 0.000 2.074 16 K HA -0.136 4.184 4.320 -0.001 0.000 0.209 16 K C -0.883 175.620 176.600 -0.161 0.000 1.048 16 K CA 2.156 58.324 56.287 -0.199 0.000 0.926 16 K CB -1.780 30.646 32.500 -0.124 0.000 0.713 16 K HN 0.355 nan 8.250 nan 0.000 0.444 17 P HA -0.098 nan 4.420 nan 0.000 0.220 17 P C 0.700 177.957 177.300 -0.071 0.000 1.148 17 P CA 1.559 64.623 63.100 -0.060 0.000 0.803 17 P CB -0.086 31.635 31.700 0.035 0.000 0.782 18 A N -0.501 122.228 122.820 -0.152 0.000 1.930 18 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 18 A C 2.242 179.768 177.584 -0.098 0.000 1.175 18 A CA 1.252 53.206 52.037 -0.137 0.000 0.627 18 A CB -1.531 17.347 19.000 -0.204 0.000 0.815 18 A HN 0.133 nan 8.150 nan 0.000 0.443 19 L N -0.962 120.203 121.223 -0.095 0.000 2.072 19 L HA -0.137 4.202 4.340 -0.001 0.000 0.205 19 L C 2.563 179.440 176.870 0.011 0.000 1.079 19 L CA 1.337 56.158 54.840 -0.033 0.000 0.752 19 L CB -0.459 41.570 42.059 -0.051 0.000 0.906 19 L HN 0.440 nan 8.230 nan 0.000 0.436 20 E N -0.216 119.980 120.200 -0.006 0.000 2.110 20 E HA -0.261 4.088 4.350 -0.001 0.000 0.193 20 E C 2.228 178.858 176.600 0.051 0.000 0.988 20 E CA 0.951 57.361 56.400 0.018 0.000 0.804 20 E CB -0.073 29.630 29.700 0.005 0.000 0.745 20 E HN 0.296 nan 8.360 nan 0.000 0.458 21 R N 0.775 121.307 120.500 0.053 0.000 2.073 21 R HA -0.144 4.195 4.340 -0.001 0.000 0.234 21 R C 2.256 178.661 176.300 0.175 0.000 1.134 21 R CA 1.398 57.556 56.100 0.097 0.000 0.952 21 R CB -0.218 30.123 30.300 0.068 0.000 0.850 21 R HN 0.149 nan 8.270 nan 0.000 0.433 22 A N 0.741 123.674 122.820 0.188 0.000 1.902 22 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 22 A C 2.116 179.844 177.584 0.240 0.000 1.181 22 A CA 1.555 53.791 52.037 0.331 0.000 0.623 22 A CB -0.662 18.544 19.000 0.343 0.000 0.818 22 A HN 0.597 nan 8.150 nan 0.000 0.443 23 Q N -0.253 119.638 119.800 0.152 0.000 2.061 23 Q HA -0.251 4.088 4.340 -0.001 0.000 0.204 23 Q C 2.186 178.242 176.000 0.092 0.000 0.984 23 Q CA 2.135 57.999 55.803 0.102 0.000 0.846 23 Q CB -0.189 28.586 28.738 0.063 0.000 0.902 23 Q HN 0.683 nan 8.270 nan 0.000 0.421 24 K N 0.305 120.762 120.400 0.096 0.000 2.097 24 K HA -0.182 4.137 4.320 -0.001 0.000 0.206 24 K C 1.288 177.946 176.600 0.098 0.000 1.049 24 K CA 1.735 58.072 56.287 0.083 0.000 0.933 24 K CB 0.013 32.560 32.500 0.078 0.000 0.717 24 K HN 0.416 nan 8.250 nan 0.000 0.442 25 E N 0.387 120.675 120.200 0.148 0.000 2.499 25 E HA -0.021 4.329 4.350 -0.001 0.000 0.199 25 E C 1.464 178.158 176.600 0.157 0.000 1.016 25 E CA -0.157 56.346 56.400 0.172 0.000 0.933 25 E CB 0.129 29.987 29.700 0.263 0.000 1.050 25 E HN 0.132 nan 8.360 nan 0.000 0.462 26 L N 0.665 121.955 121.223 0.111 0.000 2.131 26 L HA -0.101 4.239 4.340 -0.001 0.000 0.210 26 L C 1.900 178.782 176.870 0.020 0.000 1.092 26 L CA 1.591 56.465 54.840 0.057 0.000 0.759 26 L CB -0.011 42.066 42.059 0.030 0.000 0.903 26 L HN 0.305 nan 8.230 nan 0.000 0.435 27 L N -1.713 119.530 121.223 0.035 0.000 2.463 27 L HA 0.165 4.505 4.340 -0.001 0.000 0.219 27 L C 0.295 177.192 176.870 0.044 0.000 1.088 27 L CA 0.056 54.908 54.840 0.021 0.000 0.849 27 L CB -0.099 41.967 42.059 0.012 0.000 1.012 27 L HN 0.257 nan 8.230 nan 0.000 0.468 28 N N 0.216 118.960 118.700 0.074 0.000 2.640 28 N HA 0.141 4.880 4.740 -0.001 0.000 0.262 28 N C -1.507 174.075 175.510 0.120 0.000 1.174 28 N CA -0.440 52.655 53.050 0.075 0.000 0.791 28 N CB 0.661 39.172 38.487 0.039 0.000 1.279 28 N HN -0.075 nan 8.380 nan 0.000 0.535 29 F N 3.665 123.614 119.950 -0.001 0.000 2.411 29 F HA 0.395 4.921 4.527 -0.001 0.000 0.350 29 F C 1.288 177.104 175.800 0.026 0.000 1.114 29 F CA -0.244 57.760 58.000 0.007 0.000 1.135 29 F CB 0.337 39.319 39.000 -0.029 0.000 1.120 29 F HN 0.722 nan 8.300 nan 0.000 0.495 30 N N 4.781 123.012 118.700 -0.781 0.000 2.735 30 N HA -0.257 4.483 4.740 -0.001 0.000 0.248 30 N C -0.424 174.935 175.510 -0.252 0.000 1.083 30 N CA 0.866 53.542 53.050 -0.623 0.000 0.703 30 N CB -0.795 37.178 38.487 -0.858 0.000 1.005 30 N HN 0.928 nan 8.380 nan 0.000 0.550 31 D N -2.430 117.881 120.400 -0.149 0.000 3.059 31 D HA -0.203 4.437 4.640 -0.001 0.000 0.220 31 D C 1.223 177.501 176.300 -0.037 0.000 1.169 31 D CA 1.648 55.606 54.000 -0.069 0.000 0.902 31 D CB -1.649 39.113 40.800 -0.064 0.000 1.116 31 D HN 0.790 nan 8.370 nan 0.000 0.417 32 T N -3.366 111.175 114.554 -0.022 0.000 3.067 32 T HA -0.081 4.269 4.350 -0.001 0.000 0.261 32 T C 1.116 175.832 174.700 0.026 0.000 1.110 32 T CA 0.915 63.025 62.100 0.017 0.000 1.113 32 T CB 0.382 69.287 68.868 0.062 0.000 0.917 32 T HN 0.103 nan 8.240 nan 0.000 0.499 33 Q N -0.363 119.453 119.800 0.026 0.000 2.460 33 Q HA -0.129 4.211 4.340 -0.001 0.000 0.248 33 Q C -0.310 175.710 176.000 0.033 0.000 0.847 33 Q CA 1.035 56.853 55.803 0.025 0.000 1.214 33 Q CB -2.426 26.320 28.738 0.013 0.000 1.523 33 Q HN 0.675 nan 8.270 nan 0.000 0.602 34 M N -0.682 118.951 119.600 0.056 0.000 2.591 34 M HA 0.432 4.912 4.480 -0.001 0.000 0.306 34 M C 0.352 176.699 176.300 0.078 0.000 1.190 34 M CA -0.593 54.738 55.300 0.052 0.000 0.889 34 M CB 2.267 34.898 32.600 0.052 0.000 1.728 34 M HN 0.018 nan 8.290 nan 0.000 0.458 35 S N 0.285 116.001 115.700 0.028 0.000 2.579 35 S HA 0.127 4.596 4.470 -0.001 0.000 0.275 35 S C 1.120 175.700 174.600 -0.033 0.000 1.345 35 S CA -0.538 57.659 58.200 -0.005 0.000 1.031 35 S CB 0.836 63.990 63.200 -0.076 0.000 0.892 35 S HN 0.537 nan 8.310 nan 0.000 0.529 36 V N 5.174 124.978 119.914 -0.183 0.000 2.453 36 V HA -0.216 3.903 4.120 -0.001 0.000 0.252 36 V C 2.227 178.236 176.094 -0.142 0.000 1.068 36 V CA 2.095 64.192 62.300 -0.337 0.000 1.070 36 V CB -0.594 30.763 31.823 -0.776 0.000 0.664 36 V HN 0.858 nan 8.190 nan 0.000 0.461 37 M N -1.041 118.489 119.600 -0.115 0.000 2.549 37 M HA -0.103 4.376 4.480 -0.001 0.000 0.260 37 M C 1.593 177.840 176.300 -0.089 0.000 1.076 37 M CA 1.345 56.581 55.300 -0.107 0.000 1.090 37 M CB -0.106 32.370 32.600 -0.207 0.000 1.418 37 M HN 0.390 nan 8.290 nan 0.000 0.486 38 E N -0.319 119.844 120.200 -0.063 0.000 2.498 38 E HA 0.224 4.574 4.350 -0.001 0.000 0.203 38 E C -0.128 176.465 176.600 -0.011 0.000 1.013 38 E CA -0.161 56.216 56.400 -0.037 0.000 0.927 38 E CB 0.636 30.320 29.700 -0.026 0.000 1.012 38 E HN 0.407 nan 8.360 nan 0.000 0.482 39 L N 0.953 122.175 121.223 -0.002 0.000 2.399 39 L HA 0.223 4.563 4.340 -0.001 0.000 0.266 39 L C 0.647 177.527 176.870 0.017 0.000 1.114 39 L CA -0.563 54.298 54.840 0.034 0.000 0.804 39 L CB 1.374 43.489 42.059 0.094 0.000 1.146 39 L HN -0.052 nan 8.230 nan 0.000 0.451 40 S N 0.342 116.061 115.700 0.032 0.000 2.560 40 S HA -0.020 4.449 4.470 -0.001 0.000 0.284 40 S C 1.312 175.930 174.600 0.030 0.000 1.327 40 S CA -0.572 57.641 58.200 0.022 0.000 1.055 40 S CB 0.333 63.510 63.200 -0.039 0.000 0.868 40 S HN 0.724 nan 8.310 nan 0.000 0.506 41 H N 4.498 123.493 119.070 -0.126 0.000 2.559 41 H HA 0.154 4.709 4.556 -0.001 0.000 0.273 41 H C 0.880 176.269 175.328 0.101 0.000 1.000 41 H CA 0.366 56.333 56.048 -0.135 0.000 1.195 41 H CB -0.109 29.505 29.762 -0.247 0.000 1.368 41 H HN 0.466 nan 8.280 nan 0.000 0.592 42 R N 1.550 121.890 120.500 -0.266 0.000 2.334 42 R HA 0.109 4.449 4.340 -0.001 0.000 0.216 42 R C 0.578 176.865 176.300 -0.021 0.000 0.905 42 R CA 0.300 56.306 56.100 -0.158 0.000 1.064 42 R CB 0.093 30.244 30.300 -0.249 0.000 1.046 42 R HN 0.401 nan 8.270 nan 0.000 0.508 43 S N -0.214 115.516 115.700 0.050 0.000 2.585 43 S HA 0.034 4.503 4.470 -0.001 0.000 0.273 43 S C 1.205 175.872 174.600 0.111 0.000 1.339 43 S CA -0.546 57.703 58.200 0.082 0.000 1.028 43 S CB 1.980 65.251 63.200 0.117 0.000 0.906 43 S HN 0.234 nan 8.310 nan 0.000 0.528 44 Q N 1.520 121.370 119.800 0.083 0.000 2.135 44 Q HA -0.137 4.202 4.340 -0.001 0.000 0.204 44 Q C 1.958 178.029 176.000 0.117 0.000 0.981 44 Q CA 1.861 57.712 55.803 0.080 0.000 0.856 44 Q CB -0.371 28.398 28.738 0.052 0.000 0.902 44 Q HN 0.862 nan 8.270 nan 0.000 0.425 45 S N -0.438 115.359 115.700 0.162 0.000 2.368 45 S HA -0.165 4.304 4.470 -0.001 0.000 0.225 45 S C 1.469 176.263 174.600 0.324 0.000 1.030 45 S CA 1.213 59.563 58.200 0.250 0.000 0.999 45 S CB -0.430 62.958 63.200 0.312 0.000 0.844 45 S HN 0.543 nan 8.310 nan 0.000 0.459 46 Y N 2.201 122.622 120.300 0.202 0.000 2.220 46 Y HA -0.053 4.496 4.550 -0.002 0.000 0.291 46 Y C 2.133 178.142 175.900 0.182 0.000 1.129 46 Y CA 1.523 59.724 58.100 0.170 0.000 1.161 46 Y CB -0.401 38.127 38.460 0.115 0.000 0.997 46 Y HN 0.256 nan 8.280 nan 0.000 0.522 47 E N 0.086 120.310 120.200 0.040 0.000 2.118 47 E HA -0.254 4.095 4.350 -0.001 0.000 0.195 47 E C 1.984 178.582 176.600 -0.003 0.000 0.992 47 E CA 1.623 58.022 56.400 -0.002 0.000 0.804 47 E CB -0.126 29.613 29.700 0.065 0.000 0.741 47 E HN 0.654 nan 8.360 nan 0.000 0.458 48 E N 0.135 120.350 120.200 0.025 0.000 2.077 48 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 48 E C 2.191 178.803 176.600 0.019 0.000 0.989 48 E CA 1.117 57.544 56.400 0.045 0.000 0.800 48 E CB 0.069 29.815 29.700 0.077 0.000 0.746 48 E HN 0.067 nan 8.360 nan 0.000 0.452 49 V N 0.708 120.606 119.914 -0.027 0.000 2.295 49 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 49 V C 2.255 178.279 176.094 -0.116 0.000 1.049 49 V CA 2.309 64.577 62.300 -0.053 0.000 1.024 49 V CB -0.598 31.190 31.823 -0.059 0.000 0.648 49 V HN 0.350 nan 8.190 nan 0.000 0.447 50 H N 0.419 119.252 119.070 -0.394 0.000 2.319 50 H HA -0.217 4.338 4.556 -0.001 0.000 0.299 50 H C 2.238 177.604 175.328 0.063 0.000 1.092 50 H CA 2.308 58.265 56.048 -0.151 0.000 1.302 50 H CB 0.034 29.643 29.762 -0.254 0.000 1.373 50 H HN 0.431 nan 8.280 nan 0.000 0.497 51 E N 0.243 120.478 120.200 0.059 0.000 2.072 51 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 51 E C 2.441 179.046 176.600 0.008 0.000 0.985 51 E CA 1.420 57.839 56.400 0.031 0.000 0.801 51 E CB -0.226 29.519 29.700 0.075 0.000 0.750 51 E HN 0.683 nan 8.360 nan 0.000 0.452 52 Q N -0.533 119.275 119.800 0.012 0.000 2.124 52 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 52 Q C 2.018 178.023 176.000 0.009 0.000 0.977 52 Q CA 1.480 57.289 55.803 0.010 0.000 0.850 52 Q CB -0.260 28.487 28.738 0.014 0.000 0.901 52 Q HN 0.355 nan 8.270 nan 0.000 0.429 53 A N 0.587 123.413 122.820 0.011 0.000 1.908 53 A HA -0.274 4.046 4.320 -0.001 0.000 0.218 53 A C 1.941 179.618 177.584 0.156 0.000 1.181 53 A CA 1.757 53.818 52.037 0.041 0.000 0.627 53 A CB -0.593 18.373 19.000 -0.056 0.000 0.818 53 A HN 0.536 nan 8.150 nan 0.000 0.445 54 Q N -0.511 119.378 119.800 0.148 0.000 2.050 54 Q HA -0.165 4.175 4.340 -0.001 0.000 0.202 54 Q C 1.915 177.917 176.000 0.003 0.000 0.980 54 Q CA 1.523 57.342 55.803 0.026 0.000 0.840 54 Q CB -0.210 28.448 28.738 -0.133 0.000 0.898 54 Q HN 0.627 nan 8.270 nan 0.000 0.424 55 N N 0.445 119.145 118.700 0.001 0.000 2.188 55 N HA -0.105 4.634 4.740 -0.001 0.000 0.184 55 N C 1.755 177.263 175.510 -0.003 0.000 1.018 55 N CA 0.920 53.967 53.050 -0.004 0.000 0.858 55 N CB -0.155 38.332 38.487 -0.000 0.000 0.989 55 N HN 0.200 nan 8.380 nan 0.000 0.426 56 L N 0.415 121.639 121.223 0.003 0.000 2.056 56 L HA -0.090 4.250 4.340 -0.001 0.000 0.207 56 L C 2.212 179.079 176.870 -0.005 0.000 1.078 56 L CA 0.736 55.573 54.840 -0.004 0.000 0.749 56 L CB -0.399 41.657 42.059 -0.007 0.000 0.901 56 L HN 0.112 nan 8.230 nan 0.000 0.433 57 L N -0.554 120.675 121.223 0.011 0.000 2.042 57 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 57 L C 2.841 179.697 176.870 -0.024 0.000 1.076 57 L CA 1.268 56.108 54.840 0.002 0.000 0.749 57 L CB -0.407 41.672 42.059 0.033 0.000 0.893 57 L HN 0.232 nan 8.230 nan 0.000 0.432 58 R N 0.112 120.597 120.500 -0.024 0.000 2.083 58 R HA -0.243 4.096 4.340 -0.001 0.000 0.237 58 R C 2.288 178.568 176.300 -0.034 0.000 1.137 58 R CA 2.028 58.107 56.100 -0.035 0.000 0.951 58 R CB -0.189 30.096 30.300 -0.026 0.000 0.851 58 R HN 0.390 nan 8.270 nan 0.000 0.434 59 E N 0.215 120.400 120.200 -0.025 0.000 2.047 59 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 59 E C 2.039 178.620 176.600 -0.031 0.000 0.987 59 E CA 1.203 57.587 56.400 -0.025 0.000 0.799 59 E CB -0.052 29.636 29.700 -0.021 0.000 0.752 59 E HN 0.403 nan 8.360 nan 0.000 0.449 60 L N 0.357 121.560 121.223 -0.032 0.000 2.109 60 L HA -0.103 4.236 4.340 -0.001 0.000 0.207 60 L C 2.246 179.093 176.870 -0.038 0.000 1.086 60 L CA 0.706 55.524 54.840 -0.036 0.000 0.760 60 L CB -0.022 42.016 42.059 -0.035 0.000 0.910 60 L HN 0.231 nan 8.230 nan 0.000 0.437 61 L N -1.094 120.102 121.223 -0.046 0.000 2.640 61 L HA 0.105 4.444 4.340 -0.001 0.000 0.230 61 L C 0.280 177.111 176.870 -0.064 0.000 1.123 61 L CA 0.003 54.808 54.840 -0.057 0.000 0.900 61 L CB 0.117 42.128 42.059 -0.080 0.000 1.146 61 L HN 0.276 nan 8.230 nan 0.000 0.484 62 Q N 0.958 120.725 119.800 -0.055 0.000 2.460 62 Q HA -0.184 4.156 4.340 -0.001 0.000 0.311 62 Q C -0.299 175.649 176.000 -0.087 0.000 1.396 62 Q CA 0.396 56.166 55.803 -0.054 0.000 0.838 62 Q CB -1.518 27.197 28.738 -0.039 0.000 1.140 62 Q HN 0.465 nan 8.270 nan 0.000 0.415 63 I N 1.642 122.152 120.570 -0.099 0.000 2.452 63 I HA 0.144 4.313 4.170 -0.001 0.000 0.287 63 I C -1.599 174.460 176.117 -0.096 0.000 1.079 63 I CA -1.823 59.383 61.300 -0.155 0.000 1.387 63 I CB 0.288 38.210 38.000 -0.131 0.000 1.404 63 I HN -0.000 nan 8.210 nan 0.000 0.522 64 P HA 0.084 nan 4.420 nan 0.000 0.270 64 P C 0.132 177.509 177.300 0.129 0.000 1.223 64 P CA -0.257 62.870 63.100 0.044 0.000 0.785 64 P CB 0.501 32.276 31.700 0.125 0.000 0.923 65 N N 0.968 119.725 118.700 0.095 0.000 2.520 65 N HA -0.108 4.631 4.740 -0.001 0.000 0.185 65 N C 0.715 176.274 175.510 0.082 0.000 1.068 65 N CA 0.869 53.963 53.050 0.073 0.000 0.911 65 N CB -0.425 38.087 38.487 0.042 0.000 0.961 65 N HN 0.554 nan 8.380 nan 0.000 0.446 66 D N -1.237 119.235 120.400 0.121 0.000 2.325 66 D HA -0.081 4.558 4.640 -0.001 0.000 0.225 66 D C -0.326 175.939 176.300 -0.057 0.000 1.096 66 D CA -0.125 53.890 54.000 0.024 0.000 0.844 66 D CB -0.414 40.373 40.800 -0.020 0.000 0.925 66 D HN 0.085 nan 8.370 nan 0.000 0.513 67 Y N 0.581 120.863 120.300 -0.030 0.000 2.446 67 Y HA 0.444 4.993 4.550 -0.001 0.000 0.338 67 Y C 0.520 176.389 175.900 -0.051 0.000 1.055 67 Y CA -1.049 57.026 58.100 -0.042 0.000 1.101 67 Y CB 1.562 39.996 38.460 -0.044 0.000 1.221 67 Y HN -0.178 nan 8.280 nan 0.000 0.460 68 Q N 1.956 121.799 119.800 0.071 0.000 2.348 68 Q HA 0.660 4.999 4.340 -0.001 0.000 0.271 68 Q C -1.566 174.416 176.000 -0.031 0.000 1.067 68 Q CA -0.779 55.025 55.803 0.003 0.000 0.839 68 Q CB 1.482 30.208 28.738 -0.019 0.000 1.354 68 Q HN 0.715 nan 8.270 nan 0.000 0.447 69 I N 4.153 124.651 120.570 -0.120 0.000 2.321 69 I HA 0.284 4.453 4.170 -0.001 0.000 0.291 69 I C -0.679 175.210 176.117 -0.379 0.000 0.998 69 I CA -0.414 60.746 61.300 -0.234 0.000 1.227 69 I CB 0.862 38.689 38.000 -0.288 0.000 1.368 69 I HN 0.423 nan 8.210 nan 0.000 0.466 70 L N 6.245 127.304 121.223 -0.274 0.000 2.331 70 L HA 0.553 4.892 4.340 -0.001 0.000 0.275 70 L C -0.893 175.851 176.870 -0.210 0.000 1.022 70 L CA -0.530 54.177 54.840 -0.222 0.000 0.812 70 L CB 1.366 43.419 42.059 -0.010 0.000 1.257 70 L HN 0.455 nan 8.230 nan 0.000 0.435 71 F N 3.513 123.488 119.950 0.041 0.000 2.366 71 F HA 0.506 5.032 4.527 -0.001 0.000 0.366 71 F C -0.172 175.627 175.800 -0.001 0.000 1.096 71 F CA -0.692 57.323 58.000 0.025 0.000 1.060 71 F CB 1.158 40.194 39.000 0.061 0.000 1.282 71 F HN 0.150 nan 8.300 nan 0.000 0.450 72 L N 2.913 124.205 121.223 0.115 0.000 2.333 72 L HA 0.480 4.819 4.340 -0.001 0.000 0.269 72 L C -0.244 176.610 176.870 -0.026 0.000 1.010 72 L CA -1.074 53.739 54.840 -0.045 0.000 0.818 72 L CB 2.072 44.038 42.059 -0.154 0.000 1.306 72 L HN 0.538 nan 8.230 nan 0.000 0.430 73 Q N 0.104 119.870 119.800 -0.055 0.000 2.256 73 Q HA 0.468 4.807 4.340 -0.001 0.000 0.232 73 Q C 0.684 176.642 176.000 -0.070 0.000 0.965 73 Q CA 0.356 56.132 55.803 -0.046 0.000 0.908 73 Q CB 1.275 29.994 28.738 -0.031 0.000 1.209 73 Q HN 0.926 nan 8.270 nan 0.000 0.489 74 G N -0.417 108.345 108.800 -0.062 0.000 2.231 74 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.206 74 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.206 74 G C 0.391 175.234 174.900 -0.095 0.000 0.996 74 G CA -0.162 44.894 45.100 -0.074 0.000 0.645 74 G HN 1.276 nan 8.290 nan 0.000 0.498 75 G N -0.764 107.977 108.800 -0.098 0.000 2.795 75 G HA2 0.331 4.290 3.960 -0.001 0.000 0.664 75 G HA3 0.331 4.290 3.960 -0.001 0.000 0.664 75 G C 1.124 175.914 174.900 -0.183 0.000 1.381 75 G CA 0.913 45.936 45.100 -0.128 0.000 0.853 75 G HN 1.864 nan 8.290 nan 0.000 0.545 76 A N -0.160 122.531 122.820 -0.216 0.000 1.978 76 A HA 0.110 4.429 4.320 -0.001 0.000 0.220 76 A C 2.768 179.925 177.584 -0.710 0.000 1.170 76 A CA 2.914 54.790 52.037 -0.268 0.000 0.636 76 A CB -0.636 18.249 19.000 -0.191 0.000 0.810 76 A HN 1.625 nan 8.150 nan 0.000 0.448 77 S N -0.648 114.653 115.700 -0.666 0.000 2.399 77 S HA -0.138 4.331 4.470 -0.001 0.000 0.231 77 S C 1.769 176.128 174.600 -0.403 0.000 1.022 77 S CA 1.391 59.146 58.200 -0.741 0.000 0.983 77 S CB -0.348 62.734 63.200 -0.197 0.000 0.803 77 S HN 0.495 nan 8.310 nan 0.000 0.480 78 L N 1.826 122.893 121.223 -0.260 0.000 2.141 78 L HA -0.022 4.318 4.340 -0.001 0.000 0.209 78 L C 2.178 178.940 176.870 -0.179 0.000 1.094 78 L CA 1.545 56.290 54.840 -0.158 0.000 0.763 78 L CB -0.576 41.406 42.059 -0.129 0.000 0.908 78 L HN 0.126 nan 8.230 nan 0.000 0.437 79 Q N -0.724 118.897 119.800 -0.299 0.000 2.226 79 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 79 Q C 2.267 178.161 176.000 -0.176 0.000 0.975 79 Q CA 1.684 57.264 55.803 -0.372 0.000 0.866 79 Q CB -0.499 27.732 28.738 -0.845 0.000 0.915 79 Q HN 0.613 nan 8.270 nan 0.000 0.440 80 F N -0.216 119.664 119.950 -0.116 0.000 2.202 80 F HA -0.207 4.320 4.527 -0.001 0.000 0.301 80 F C 2.504 178.301 175.800 -0.004 0.000 1.082 80 F CA 1.052 59.048 58.000 -0.006 0.000 1.313 80 F CB -0.024 39.020 39.000 0.074 0.000 1.024 80 F HN 0.120 nan 8.300 nan 0.000 0.495 81 T N -0.615 114.034 114.554 0.158 0.000 3.010 81 T HA 0.014 4.363 4.350 -0.001 0.000 0.252 81 T C 1.878 176.603 174.700 0.042 0.000 1.047 81 T CA 0.337 62.492 62.100 0.092 0.000 1.140 81 T CB -0.017 68.890 68.868 0.066 0.000 0.885 81 T HN 0.097 nan 8.240 nan 0.000 0.464 82 M N 0.614 120.201 119.600 -0.020 0.000 2.159 82 M HA 0.007 4.486 4.480 -0.001 0.000 0.263 82 M C 2.093 178.424 176.300 0.052 0.000 1.063 82 M CA 1.236 56.485 55.300 -0.084 0.000 1.110 82 M CB -0.280 32.175 32.600 -0.243 0.000 1.374 82 M HN 0.318 nan 8.290 nan 0.000 0.411 83 L N 1.685 122.970 121.223 0.102 0.000 1.976 83 L HA -0.069 4.270 4.340 -0.001 0.000 0.209 83 L C -0.896 176.034 176.870 0.101 0.000 1.071 83 L CA 2.187 57.089 54.840 0.104 0.000 0.746 83 L CB -1.914 40.099 42.059 -0.075 0.000 0.890 83 L HN 0.050 nan 8.230 nan 0.000 0.432 84 P HA -0.207 nan 4.420 nan 0.000 0.220 84 P C 2.025 179.426 177.300 0.168 0.000 1.148 84 P CA 1.728 64.977 63.100 0.248 0.000 0.803 84 P CB -0.264 31.603 31.700 0.279 0.000 0.782 85 M N -0.632 119.035 119.600 0.111 0.000 2.202 85 M HA -0.129 4.350 4.480 -0.001 0.000 0.262 85 M C 1.714 178.062 176.300 0.080 0.000 1.063 85 M CA 1.705 57.047 55.300 0.071 0.000 1.097 85 M CB -0.263 32.350 32.600 0.021 0.000 1.382 85 M HN -0.079 nan 8.290 nan 0.000 0.413 86 N N -0.722 118.050 118.700 0.121 0.000 2.402 86 N HA 0.058 4.797 4.740 -0.001 0.000 0.174 86 N C 1.385 176.979 175.510 0.139 0.000 1.027 86 N CA 0.932 54.069 53.050 0.145 0.000 0.891 86 N CB 0.491 39.150 38.487 0.287 0.000 1.016 86 N HN 0.383 nan 8.380 nan 0.000 0.439 87 L N 0.299 121.622 121.223 0.166 0.000 2.749 87 L HA 0.226 4.565 4.340 -0.001 0.000 0.242 87 L C 0.035 177.032 176.870 0.212 0.000 1.103 87 L CA -0.075 54.873 54.840 0.180 0.000 0.906 87 L CB 0.570 42.757 42.059 0.214 0.000 1.228 87 L HN 0.004 nan 8.230 nan 0.000 0.517 88 L N 2.420 123.785 121.223 0.236 0.000 2.375 88 L HA 0.210 4.549 4.340 -0.001 0.000 0.276 88 L C 0.633 177.561 176.870 0.098 0.000 1.162 88 L CA 0.109 55.053 54.840 0.174 0.000 0.991 88 L CB -0.101 42.084 42.059 0.210 0.000 1.315 88 L HN 0.070 nan 8.230 nan 0.000 0.431 89 T N 0.680 115.276 114.554 0.069 0.000 2.881 89 T HA 0.294 4.643 4.350 -0.001 0.000 0.278 89 T C 0.241 174.960 174.700 0.031 0.000 0.982 89 T CA -0.934 61.194 62.100 0.046 0.000 0.989 89 T CB 0.805 69.695 68.868 0.038 0.000 1.058 89 T HN 0.500 nan 8.240 nan 0.000 0.529 90 K N 0.118 120.533 120.400 0.025 0.000 2.511 90 K HA 0.302 4.621 4.320 -0.001 0.000 0.280 90 K C 1.436 178.044 176.600 0.013 0.000 1.008 90 K CA 1.301 57.599 56.287 0.018 0.000 1.050 90 K CB -0.626 31.883 32.500 0.016 0.000 0.889 90 K HN 1.069 nan 8.250 nan 0.000 0.484 91 G N 2.234 111.040 108.800 0.010 0.000 2.195 91 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.246 91 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.246 91 G C 0.134 175.032 174.900 -0.003 0.000 0.984 91 G CA 0.506 45.608 45.100 0.004 0.000 0.633 91 G HN 0.839 nan 8.290 nan 0.000 0.525 92 T N -1.273 113.278 114.554 -0.005 0.000 2.949 92 T HA 0.802 5.151 4.350 -0.001 0.000 0.287 92 T C -0.092 174.585 174.700 -0.039 0.000 1.034 92 T CA -0.844 61.241 62.100 -0.025 0.000 1.018 92 T CB 2.556 71.408 68.868 -0.027 0.000 1.135 92 T HN 0.570 nan 8.240 nan 0.000 0.532 93 I N 0.580 121.101 120.570 -0.083 0.000 2.509 93 I HA 0.521 4.690 4.170 -0.001 0.000 0.293 93 I C 0.668 176.637 176.117 -0.245 0.000 1.020 93 I CA -1.193 60.050 61.300 -0.095 0.000 1.088 93 I CB 2.064 40.025 38.000 -0.065 0.000 1.267 93 I HN 0.957 nan 8.210 nan 0.000 0.430 94 G N 3.800 112.479 108.800 -0.201 0.000 2.391 94 G HA2 0.184 4.143 3.960 -0.001 0.000 0.305 94 G HA3 0.184 4.143 3.960 -0.001 0.000 0.305 94 G C -0.513 174.352 174.900 -0.058 0.000 1.072 94 G CA -0.236 44.600 45.100 -0.441 0.000 1.016 94 G HN 0.520 nan 8.290 nan 0.000 0.418 95 N N 1.529 120.084 118.700 -0.241 0.000 2.419 95 N HA 0.416 5.156 4.740 -0.001 0.000 0.277 95 N C -1.437 174.051 175.510 -0.038 0.000 1.006 95 N CA -0.498 52.573 53.050 0.035 0.000 0.923 95 N CB 0.880 39.379 38.487 0.019 0.000 1.140 95 N HN 0.362 nan 8.380 nan 0.000 0.488 96 Y N 1.168 121.530 120.300 0.102 0.000 2.393 96 Y HA 0.415 4.964 4.550 -0.001 0.000 0.341 96 Y C -0.048 175.878 175.900 0.045 0.000 0.988 96 Y CA -0.867 57.304 58.100 0.118 0.000 1.078 96 Y CB 1.666 40.173 38.460 0.078 0.000 1.203 96 Y HN 0.115 nan 8.280 nan 0.000 0.453 97 V N 5.356 125.358 119.914 0.146 0.000 2.350 97 V HA 0.282 4.402 4.120 -0.001 0.000 0.276 97 V C -0.189 176.027 176.094 0.204 0.000 1.028 97 V CA -0.792 61.543 62.300 0.059 0.000 0.860 97 V CB 0.778 32.559 31.823 -0.070 0.000 0.990 97 V HN 0.558 nan 8.190 nan 0.000 0.453 98 L N 5.549 126.886 121.223 0.190 0.000 2.261 98 L HA 0.411 4.750 4.340 -0.001 0.000 0.289 98 L C 0.961 177.981 176.870 0.250 0.000 1.059 98 L CA -0.044 54.926 54.840 0.216 0.000 0.816 98 L CB 1.123 43.336 42.059 0.256 0.000 1.191 98 L HN 0.852 nan 8.230 nan 0.000 0.431 99 T N -1.739 112.852 114.554 0.061 0.000 3.111 99 T HA 0.515 4.864 4.350 -0.001 0.000 0.284 99 T C 0.426 174.808 174.700 -0.529 0.000 0.983 99 T CA 0.060 62.161 62.100 0.001 0.000 0.900 99 T CB 0.874 69.851 68.868 0.181 0.000 1.132 99 T HN 0.737 nan 8.240 nan 0.000 0.531 100 G N 0.488 108.648 108.800 -1.066 0.000 2.321 100 G HA2 0.389 4.349 3.960 -0.001 0.000 0.296 100 G HA3 0.389 4.349 3.960 -0.001 0.000 0.296 100 G C 0.366 174.898 174.900 -0.613 0.000 1.287 100 G CA 0.129 44.553 45.100 -1.128 0.000 0.846 100 G HN -0.033 nan 8.290 nan 0.000 0.508 101 S N -1.318 114.282 115.700 -0.165 0.000 2.368 101 S HA -0.084 4.385 4.470 -0.001 0.000 0.225 101 S C 1.841 176.313 174.600 -0.213 0.000 1.030 101 S CA 2.265 60.360 58.200 -0.174 0.000 0.999 101 S CB -0.404 62.642 63.200 -0.257 0.000 0.844 101 S HN 0.535 nan 8.310 nan 0.000 0.459 102 W N 1.620 122.923 121.300 0.005 0.000 2.374 102 W HA -0.020 4.640 4.660 -0.001 0.000 0.288 102 W C 2.858 179.348 176.519 -0.050 0.000 1.218 102 W CA 0.647 58.024 57.345 0.053 0.000 1.245 102 W CB -0.441 29.116 29.460 0.162 0.000 1.126 102 W HN 0.260 nan 8.180 nan 0.000 0.545 103 S N 0.409 116.208 115.700 0.164 0.000 2.359 103 S HA -0.226 4.243 4.470 -0.001 0.000 0.224 103 S C 1.421 175.995 174.600 -0.044 0.000 1.035 103 S CA 1.663 59.931 58.200 0.112 0.000 1.018 103 S CB -0.493 62.773 63.200 0.110 0.000 0.876 103 S HN 0.389 nan 8.310 nan 0.000 0.448 104 E N 1.144 121.301 120.200 -0.072 0.000 2.077 104 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 104 E C 2.120 178.608 176.600 -0.186 0.000 0.989 104 E CA 0.958 57.297 56.400 -0.102 0.000 0.800 104 E CB -0.130 29.544 29.700 -0.044 0.000 0.746 104 E HN 0.455 nan 8.360 nan 0.000 0.452 105 K N 0.458 120.745 120.400 -0.188 0.000 2.097 105 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 105 K C 2.199 178.490 176.600 -0.514 0.000 1.049 105 K CA 1.013 57.179 56.287 -0.203 0.000 0.933 105 K CB -0.110 32.419 32.500 0.048 0.000 0.717 105 K HN 0.053 nan 8.250 nan 0.000 0.442 106 A N 1.585 123.864 122.820 -0.901 0.000 1.898 106 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 106 A C 2.124 179.311 177.584 -0.661 0.000 1.181 106 A CA 1.107 52.561 52.037 -0.971 0.000 0.620 106 A CB -0.518 18.016 19.000 -0.775 0.000 0.819 106 A HN 0.254 nan 8.150 nan 0.000 0.442 107 L N 0.288 121.031 121.223 -0.800 0.000 2.042 107 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 107 L C 2.287 178.852 176.870 -0.509 0.000 1.076 107 L CA 2.804 57.011 54.840 -1.054 0.000 0.749 107 L CB -0.604 41.026 42.059 -0.715 0.000 0.893 107 L HN 0.477 nan 8.230 nan 0.000 0.432 108 K N -0.839 119.376 120.400 -0.308 0.000 2.074 108 K HA -0.222 4.098 4.320 -0.001 0.000 0.209 108 K C 1.895 178.433 176.600 -0.103 0.000 1.048 108 K CA 1.741 57.934 56.287 -0.158 0.000 0.926 108 K CB -0.092 32.352 32.500 -0.094 0.000 0.713 108 K HN 0.382 nan 8.250 nan 0.000 0.444 109 E N 0.228 120.376 120.200 -0.087 0.000 2.107 109 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 109 E C 1.945 178.553 176.600 0.013 0.000 0.982 109 E CA 1.091 57.496 56.400 0.009 0.000 0.809 109 E CB -0.238 29.525 29.700 0.104 0.000 0.756 109 E HN 0.461 nan 8.360 nan 0.000 0.459 110 A N 1.676 124.481 122.820 -0.026 0.000 1.933 110 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 110 A C 2.039 179.638 177.584 0.025 0.000 1.175 110 A CA 1.340 53.414 52.037 0.061 0.000 0.628 110 A CB -0.322 18.774 19.000 0.159 0.000 0.814 110 A HN 0.102 nan 8.150 nan 0.000 0.444 111 K N -0.390 119.984 120.400 -0.043 0.000 2.209 111 K HA -0.027 4.293 4.320 -0.001 0.000 0.204 111 K C 1.561 178.162 176.600 0.001 0.000 1.048 111 K CA 1.071 57.343 56.287 -0.024 0.000 0.940 111 K CB -0.339 32.131 32.500 -0.051 0.000 0.729 111 K HN 0.492 nan 8.250 nan 0.000 0.451 112 L N 0.439 121.666 121.223 0.006 0.000 2.376 112 L HA -0.100 4.240 4.340 -0.001 0.000 0.219 112 L C 1.770 178.657 176.870 0.028 0.000 1.133 112 L CA 0.755 55.605 54.840 0.017 0.000 0.816 112 L CB -0.027 42.045 42.059 0.021 0.000 0.933 112 L HN 0.155 nan 8.230 nan 0.000 0.449 113 L N -1.872 119.376 121.223 0.041 0.000 2.781 113 L HA 0.405 4.745 4.340 -0.001 0.000 0.245 113 L C 0.824 177.725 176.870 0.052 0.000 1.118 113 L CA 0.016 54.886 54.840 0.050 0.000 0.918 113 L CB 0.655 42.757 42.059 0.071 0.000 1.246 113 L HN 0.213 nan 8.230 nan 0.000 0.526 114 G N -0.477 108.353 108.800 0.050 0.000 2.428 114 G HA2 0.141 4.100 3.960 -0.001 0.000 0.304 114 G HA3 0.141 4.100 3.960 -0.001 0.000 0.304 114 G C -1.740 173.184 174.900 0.040 0.000 1.303 114 G CA -0.615 44.512 45.100 0.045 0.000 0.825 114 G HN -0.121 nan 8.290 nan 0.000 0.484 115 E N -0.096 120.125 120.200 0.033 0.000 2.384 115 E HA 0.486 4.836 4.350 -0.001 0.000 0.266 115 E C 0.356 176.984 176.600 0.048 0.000 1.012 115 E CA 0.226 56.647 56.400 0.035 0.000 0.901 115 E CB 0.551 30.267 29.700 0.026 0.000 0.967 115 E HN 0.671 nan 8.360 nan 0.000 0.435 116 T N 1.334 115.928 114.554 0.067 0.000 2.887 116 T HA 0.436 4.786 4.350 -0.001 0.000 0.292 116 T C -0.797 174.004 174.700 0.167 0.000 1.087 116 T CA -0.931 61.235 62.100 0.110 0.000 1.009 116 T CB 1.635 70.538 68.868 0.059 0.000 1.203 116 T HN 0.573 nan 8.240 nan 0.000 0.518 117 H N -0.423 118.693 119.070 0.078 0.000 3.037 117 H HA 0.475 5.030 4.556 -0.001 0.000 0.355 117 H C -1.753 173.635 175.328 0.099 0.000 1.263 117 H CA -0.841 55.244 56.048 0.062 0.000 1.129 117 H CB 2.015 31.801 29.762 0.041 0.000 1.861 117 H HN 0.675 nan 8.280 nan 0.000 0.546 118 I N 3.233 123.590 120.570 -0.355 0.000 2.359 118 I HA 0.220 4.390 4.170 -0.001 0.000 0.284 118 I C 1.178 177.196 176.117 -0.164 0.000 1.018 118 I CA -0.248 60.961 61.300 -0.150 0.000 1.173 118 I CB 1.548 39.473 38.000 -0.125 0.000 1.326 118 I HN 0.668 nan 8.210 nan 0.000 0.462 119 A N 5.255 128.114 122.820 0.064 0.000 1.930 119 A HA 0.458 4.777 4.320 -0.001 0.000 0.217 119 A C 1.060 178.653 177.584 0.016 0.000 1.175 119 A CA 1.394 53.484 52.037 0.088 0.000 0.627 119 A CB 0.045 19.011 19.000 -0.058 0.000 0.815 119 A HN 0.784 nan 8.150 nan 0.000 0.443 120 A N -2.480 120.315 122.820 -0.041 0.000 2.597 120 A HA 0.631 4.951 4.320 -0.001 0.000 0.292 120 A C -0.581 177.041 177.584 0.064 0.000 1.057 120 A CA 0.351 52.415 52.037 0.044 0.000 0.674 120 A CB 0.448 19.536 19.000 0.147 0.000 1.278 120 A HN 1.136 nan 8.150 nan 0.000 0.416 121 S N -0.629 115.129 115.700 0.097 0.000 2.548 121 S HA 0.594 5.063 4.470 -0.001 0.000 0.278 121 S C -0.078 174.570 174.600 0.080 0.000 1.150 121 S CA 0.462 58.731 58.200 0.115 0.000 0.907 121 S CB 1.259 64.499 63.200 0.066 0.000 1.108 121 S HN 1.910 nan 8.310 nan 0.000 0.459 122 T N 1.245 115.866 114.554 0.112 0.000 3.215 122 T HA 0.304 4.654 4.350 -0.001 0.000 0.271 122 T C 1.210 175.684 174.700 -0.376 0.000 1.012 122 T CA -0.326 61.759 62.100 -0.024 0.000 0.899 122 T CB 0.140 69.052 68.868 0.073 0.000 1.089 122 T HN 0.591 nan 8.240 nan 0.000 0.552 123 K N 1.531 121.591 120.400 -0.566 0.000 2.103 123 K HA -0.035 4.284 4.320 -0.001 0.000 0.207 123 K C 2.405 178.663 176.600 -0.570 0.000 1.048 123 K CA 1.382 57.029 56.287 -1.066 0.000 0.930 123 K CB -0.528 31.658 32.500 -0.525 0.000 0.716 123 K HN 0.443 nan 8.250 nan 0.000 0.444 124 A N 0.768 123.408 122.820 -0.300 0.000 2.015 124 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 124 A C 1.175 178.666 177.584 -0.155 0.000 1.163 124 A CA 1.558 53.488 52.037 -0.178 0.000 0.646 124 A CB -0.345 18.590 19.000 -0.110 0.000 0.806 124 A HN 0.471 nan 8.150 nan 0.000 0.448 125 N N -0.392 118.203 118.700 -0.175 0.000 2.279 125 N HA 0.211 4.950 4.740 -0.001 0.000 0.226 125 N C -0.166 175.278 175.510 -0.110 0.000 1.126 125 N CA 0.408 53.388 53.050 -0.115 0.000 0.846 125 N CB 0.346 38.781 38.487 -0.086 0.000 1.050 125 N HN 0.170 nan 8.380 nan 0.000 0.502 126 S N 0.024 115.608 115.700 -0.194 0.000 3.635 126 S HA -0.250 4.219 4.470 -0.001 0.000 0.328 126 S C -0.482 174.113 174.600 -0.009 0.000 1.135 126 S CA 0.353 58.495 58.200 -0.097 0.000 0.942 126 S CB -2.063 61.237 63.200 0.167 0.000 0.930 126 S HN 0.636 nan 8.310 nan 0.000 0.512 127 Y N -1.510 118.711 120.300 -0.132 0.000 3.234 127 Y HA -0.313 4.236 4.550 -0.001 0.000 0.207 127 Y C 1.349 177.278 175.900 0.049 0.000 1.316 127 Y CA 0.782 58.768 58.100 -0.191 0.000 1.309 127 Y CB -1.939 36.087 38.460 -0.722 0.000 1.408 127 Y HN 0.573 nan 8.280 nan 0.000 0.544 128 Q N 0.008 119.862 119.800 0.090 0.000 2.451 128 Q HA 0.056 4.395 4.340 -0.001 0.000 0.206 128 Q C 0.765 176.775 176.000 0.017 0.000 0.947 128 Q CA 0.806 56.582 55.803 -0.045 0.000 0.937 128 Q CB 0.500 29.121 28.738 -0.196 0.000 1.025 128 Q HN 0.530 nan 8.270 nan 0.000 0.511 129 S N -1.032 114.698 115.700 0.050 0.000 2.615 129 S HA 0.457 4.927 4.470 -0.001 0.000 0.269 129 S C -0.960 173.655 174.600 0.025 0.000 1.161 129 S CA -1.040 57.170 58.200 0.016 0.000 0.817 129 S CB 1.213 64.400 63.200 -0.021 0.000 1.131 129 S HN -0.004 nan 8.310 nan 0.000 0.467 130 I N 2.648 123.190 120.570 -0.047 0.000 2.371 130 I HA 0.412 4.581 4.170 -0.001 0.000 0.290 130 I C -1.988 174.106 176.117 -0.039 0.000 1.028 130 I CA -2.185 59.047 61.300 -0.112 0.000 1.345 130 I CB 0.188 37.974 38.000 -0.356 0.000 1.407 130 I HN 0.557 nan 8.210 nan 0.000 0.501 131 P HA 0.104 nan 4.420 nan 0.000 0.272 131 P C -0.604 176.766 177.300 0.116 0.000 1.223 131 P CA -0.345 62.845 63.100 0.150 0.000 0.784 131 P CB 0.775 32.653 31.700 0.297 0.000 0.923 132 D N 1.143 121.546 120.400 0.005 0.000 2.414 132 D HA 0.035 4.674 4.640 -0.001 0.000 0.242 132 D C 1.328 177.572 176.300 -0.093 0.000 1.129 132 D CA 0.076 53.986 54.000 -0.151 0.000 0.885 132 D CB 0.175 40.901 40.800 -0.123 0.000 1.198 132 D HN 0.365 nan 8.370 nan 0.000 0.437 133 F N 0.405 120.105 119.950 -0.417 0.000 2.293 133 F HA -0.202 4.324 4.527 -0.001 0.000 0.300 133 F C 2.575 178.043 175.800 -0.553 0.000 1.086 133 F CA 0.414 57.838 58.000 -0.961 0.000 1.375 133 F CB -0.069 38.515 39.000 -0.693 0.000 1.045 133 F HN 0.299 nan 8.300 nan 0.000 0.516 134 S N 0.198 115.850 115.700 -0.080 0.000 2.469 134 S HA -0.195 4.274 4.470 -0.001 0.000 0.238 134 S C 1.304 175.943 174.600 0.065 0.000 0.998 134 S CA 1.124 59.318 58.200 -0.010 0.000 0.957 134 S CB -0.552 62.637 63.200 -0.018 0.000 0.764 134 S HN 0.523 nan 8.310 nan 0.000 0.514 135 E N 0.164 120.441 120.200 0.128 0.000 2.358 135 E HA 0.097 4.447 4.350 -0.001 0.000 0.195 135 E C -0.567 176.263 176.600 0.383 0.000 1.010 135 E CA -0.056 56.481 56.400 0.229 0.000 0.856 135 E CB -0.064 29.785 29.700 0.247 0.000 0.795 135 E HN 0.481 nan 8.360 nan 0.000 0.504 136 F N 2.321 122.348 119.950 0.130 0.000 2.543 136 F HA 0.083 4.609 4.527 -0.001 0.000 0.375 136 F C 0.810 176.667 175.800 0.094 0.000 1.075 136 F CA -0.426 57.650 58.000 0.127 0.000 1.225 136 F CB 0.200 39.276 39.000 0.125 0.000 1.099 136 F HN -0.149 nan 8.300 nan 0.000 0.561 137 Q N 4.789 124.748 119.800 0.266 0.000 2.390 137 Q HA 0.433 4.772 4.340 -0.001 0.000 0.249 137 Q C -0.718 175.360 176.000 0.130 0.000 0.996 137 Q CA -0.293 55.632 55.803 0.204 0.000 0.899 137 Q CB 1.335 30.252 28.738 0.298 0.000 1.216 137 Q HN 0.533 nan 8.270 nan 0.000 0.465 138 L N 2.238 123.465 121.223 0.007 0.000 2.331 138 L HA 0.517 4.856 4.340 -0.001 0.000 0.275 138 L C -0.003 176.762 176.870 -0.175 0.000 1.022 138 L CA -0.933 53.839 54.840 -0.113 0.000 0.812 138 L CB 1.214 43.084 42.059 -0.316 0.000 1.257 138 L HN 0.534 nan 8.230 nan 0.000 0.435 139 N N 0.776 119.393 118.700 -0.138 0.000 2.314 139 N HA 0.131 4.870 4.740 -0.001 0.000 0.304 139 N C 0.360 175.876 175.510 0.010 0.000 1.073 139 N CA -0.492 52.489 53.050 -0.115 0.000 0.822 139 N CB 2.221 40.601 38.487 -0.178 0.000 1.280 139 N HN 0.677 nan 8.380 nan 0.000 0.489 140 E N 0.546 120.745 120.200 -0.003 0.000 2.204 140 E HA -0.200 4.150 4.350 -0.001 0.000 0.195 140 E C 0.409 177.047 176.600 0.063 0.000 0.990 140 E CA 1.173 57.604 56.400 0.052 0.000 0.821 140 E CB -0.205 29.505 29.700 0.015 0.000 0.750 140 E HN 0.504 nan 8.360 nan 0.000 0.477 141 N N 1.308 120.019 118.700 0.018 0.000 2.279 141 N HA 0.007 4.746 4.740 -0.001 0.000 0.226 141 N C -0.834 174.660 175.510 -0.027 0.000 1.126 141 N CA -0.173 52.875 53.050 -0.003 0.000 0.846 141 N CB -0.018 38.460 38.487 -0.014 0.000 1.050 141 N HN -0.058 nan 8.380 nan 0.000 0.502 142 D N 1.131 121.525 120.400 -0.009 0.000 2.493 142 D HA 0.079 4.718 4.640 -0.001 0.000 0.240 142 D C 1.060 177.275 176.300 -0.142 0.000 1.142 142 D CA 0.087 54.037 54.000 -0.083 0.000 0.872 142 D CB 1.484 42.282 40.800 -0.003 0.000 1.173 142 D HN 0.346 nan 8.370 nan 0.000 0.467 143 A N 3.280 125.975 122.820 -0.208 0.000 1.968 143 A HA 0.019 4.338 4.320 -0.001 0.000 0.217 143 A C 0.248 177.809 177.584 -0.039 0.000 1.169 143 A CA 1.159 53.120 52.037 -0.127 0.000 0.638 143 A CB -0.338 18.603 19.000 -0.098 0.000 0.812 143 A HN 0.706 nan 8.150 nan 0.000 0.446 144 Y N -5.405 114.845 120.300 -0.084 0.000 2.774 144 Y HA 0.592 5.142 4.550 -0.001 0.000 0.346 144 Y C -1.474 174.361 175.900 -0.109 0.000 1.222 144 Y CA -1.801 56.233 58.100 -0.110 0.000 1.088 144 Y CB 0.485 38.907 38.460 -0.062 0.000 1.354 144 Y HN 0.041 nan 8.280 nan 0.000 0.455 145 L N 3.097 124.395 121.223 0.125 0.000 2.325 145 L HA 0.516 4.855 4.340 -0.001 0.000 0.281 145 L C -1.174 175.758 176.870 0.104 0.000 1.004 145 L CA -0.371 54.510 54.840 0.069 0.000 0.823 145 L CB 1.147 43.247 42.059 0.068 0.000 1.236 145 L HN 0.890 nan 8.230 nan 0.000 0.415 146 H N 6.166 125.166 119.070 -0.117 0.000 2.459 146 H HA 0.578 5.133 4.556 -0.001 0.000 0.332 146 H C -0.992 174.296 175.328 -0.066 0.000 1.094 146 H CA -0.489 55.470 56.048 -0.147 0.000 1.224 146 H CB 1.586 31.076 29.762 -0.453 0.000 1.449 146 H HN 0.786 nan 8.280 nan 0.000 0.484 147 I N 1.115 121.508 120.570 -0.295 0.000 3.108 147 I HA 0.510 4.679 4.170 -0.001 0.000 0.312 147 I C -0.994 174.999 176.117 -0.207 0.000 1.095 147 I CA -0.877 60.358 61.300 -0.109 0.000 1.000 147 I CB 2.586 40.482 38.000 -0.174 0.000 1.229 147 I HN 0.344 nan 8.210 nan 0.000 0.454 148 T N 1.717 116.300 114.554 0.047 0.000 2.842 148 T HA 0.220 4.569 4.350 -0.001 0.000 0.308 148 T C 0.975 175.763 174.700 0.147 0.000 1.041 148 T CA -0.243 61.911 62.100 0.090 0.000 0.964 148 T CB 1.359 70.374 68.868 0.246 0.000 0.972 148 T HN 0.823 nan 8.240 nan 0.000 0.460 149 S N 3.128 118.851 115.700 0.038 0.000 2.383 149 S HA -0.049 4.420 4.470 -0.001 0.000 0.227 149 S C 0.757 175.581 174.600 0.372 0.000 1.026 149 S CA 0.474 58.802 58.200 0.213 0.000 0.981 149 S CB -0.243 63.069 63.200 0.186 0.000 0.818 149 S HN 0.620 nan 8.310 nan 0.000 0.472 150 N N 1.468 120.321 118.700 0.255 0.000 2.448 150 N HA 0.292 5.031 4.740 -0.001 0.000 0.279 150 N C -1.982 173.683 175.510 0.258 0.000 1.025 150 N CA -0.501 52.704 53.050 0.258 0.000 0.898 150 N CB 0.967 39.584 38.487 0.217 0.000 1.303 150 N HN 0.110 nan 8.380 nan 0.000 0.495 151 N N 2.752 121.625 118.700 0.287 0.000 2.602 151 N HA 0.074 4.813 4.740 -0.001 0.000 0.238 151 N C 0.351 176.056 175.510 0.325 0.000 1.084 151 N CA 0.029 53.267 53.050 0.313 0.000 0.952 151 N CB 1.026 39.675 38.487 0.270 0.000 1.244 151 N HN 0.608 nan 8.380 nan 0.000 0.512 152 T N 0.978 115.753 114.554 0.368 0.000 2.759 152 T HA -0.070 4.279 4.350 -0.001 0.000 0.269 152 T C 1.964 176.801 174.700 0.228 0.000 1.042 152 T CA 0.921 63.213 62.100 0.319 0.000 1.140 152 T CB 0.174 69.265 68.868 0.370 0.000 0.864 152 T HN 0.446 nan 8.240 nan 0.000 0.455 153 I N -0.854 119.805 120.570 0.149 0.000 2.500 153 I HA -0.042 4.127 4.170 -0.001 0.000 0.252 153 I C 1.719 177.645 176.117 -0.319 0.000 1.142 153 I CA 1.212 62.410 61.300 -0.170 0.000 1.451 153 I CB -0.115 37.597 38.000 -0.479 0.000 1.093 153 I HN 0.228 nan 8.210 nan 0.000 0.430 154 Y N 0.334 120.658 120.300 0.039 0.000 2.497 154 Y HA 0.265 4.814 4.550 -0.001 0.000 0.265 154 Y C 1.784 177.788 175.900 0.173 0.000 1.111 154 Y CA 0.433 58.562 58.100 0.049 0.000 1.288 154 Y CB 0.366 38.902 38.460 0.126 0.000 1.082 154 Y HN 0.206 nan 8.280 nan 0.000 0.536 155 G N 1.522 110.489 108.800 0.278 0.000 2.182 155 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.248 155 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.248 155 G C 0.095 175.171 174.900 0.293 0.000 1.042 155 G CA 0.442 45.705 45.100 0.272 0.000 0.775 155 G HN 0.428 nan 8.290 nan 0.000 0.501 156 T N -3.305 111.420 114.554 0.284 0.000 2.932 156 T HA 0.793 5.143 4.350 -0.001 0.000 0.289 156 T C -0.639 174.190 174.700 0.216 0.000 1.039 156 T CA -0.188 62.047 62.100 0.224 0.000 1.024 156 T CB 2.869 71.860 68.868 0.205 0.000 1.090 156 T HN 0.784 nan 8.240 nan 0.000 0.496 157 Q N 0.522 120.424 119.800 0.169 0.000 2.352 157 Q HA 0.345 4.684 4.340 -0.001 0.000 0.270 157 Q C -1.807 174.291 176.000 0.164 0.000 1.006 157 Q CA -0.814 55.120 55.803 0.217 0.000 0.880 157 Q CB 1.818 30.671 28.738 0.193 0.000 1.392 157 Q HN 0.761 nan 8.270 nan 0.000 0.401 158 Y N 2.412 122.767 120.300 0.092 0.000 2.620 158 Y HA -0.081 4.469 4.550 -0.001 0.000 0.330 158 Y C 1.361 177.170 175.900 -0.152 0.000 1.186 158 Y CA 0.615 58.709 58.100 -0.010 0.000 1.467 158 Y CB 0.733 39.161 38.460 -0.053 0.000 1.262 158 Y HN 0.604 nan 8.280 nan 0.000 0.550 159 Q N 2.115 121.888 119.800 -0.046 0.000 2.269 159 Q HA 0.020 4.360 4.340 -0.001 0.000 0.201 159 Q C -0.207 175.702 176.000 -0.150 0.000 0.946 159 Q CA 0.732 56.484 55.803 -0.085 0.000 0.877 159 Q CB -0.085 28.601 28.738 -0.087 0.000 0.963 159 Q HN 0.872 nan 8.270 nan 0.000 0.472 160 N N -1.626 116.949 118.700 -0.209 0.000 3.179 160 N HA 0.429 5.168 4.740 -0.001 0.000 0.250 160 N C -1.433 173.949 175.510 -0.215 0.000 1.507 160 N CA -0.680 52.225 53.050 -0.243 0.000 0.883 160 N CB 0.261 38.754 38.487 0.010 0.000 1.435 160 N HN -0.148 nan 8.380 nan 0.000 0.532 161 F N -0.706 119.447 119.950 0.339 0.000 2.563 161 F HA 0.658 5.184 4.527 -0.001 0.000 0.316 161 F C -2.134 173.593 175.800 -0.123 0.000 1.076 161 F CA -1.769 56.308 58.000 0.128 0.000 0.921 161 F CB 2.501 41.517 39.000 0.026 0.000 1.209 161 F HN 0.273 nan 8.300 nan 0.000 0.462 162 P HA 0.062 nan 4.420 nan 0.000 0.275 162 P C -1.026 176.154 177.300 -0.200 0.000 1.228 162 P CA -0.255 62.517 63.100 -0.545 0.000 0.786 162 P CB 0.927 32.128 31.700 -0.831 0.000 0.927 163 E N 2.483 122.624 120.200 -0.099 0.000 2.052 163 E HA 0.265 4.615 4.350 -0.001 0.000 0.283 163 E C -0.221 176.359 176.600 -0.034 0.000 1.071 163 E CA -0.335 56.028 56.400 -0.061 0.000 0.851 163 E CB 0.505 30.197 29.700 -0.013 0.000 1.066 163 E HN 0.325 nan 8.360 nan 0.000 0.396 164 I N 3.365 123.916 120.570 -0.032 0.000 2.406 164 I HA 0.166 4.335 4.170 -0.001 0.000 0.290 164 I C 0.773 176.919 176.117 0.048 0.000 0.999 164 I CA -0.517 60.817 61.300 0.056 0.000 1.124 164 I CB 1.284 39.305 38.000 0.035 0.000 1.289 164 I HN 0.350 nan 8.210 nan 0.000 0.441 165 N N 3.920 122.687 118.700 0.111 0.000 2.210 165 N HA -0.031 4.709 4.740 -0.001 0.000 0.203 165 N C 1.331 176.893 175.510 0.086 0.000 1.175 165 N CA 0.126 53.217 53.050 0.067 0.000 0.894 165 N CB 0.426 38.946 38.487 0.055 0.000 1.041 165 N HN 0.650 nan 8.380 nan 0.000 0.506 166 H N 0.066 119.131 119.070 -0.008 0.000 2.562 166 H HA 0.523 5.078 4.556 -0.001 0.000 0.267 166 H C 0.094 175.417 175.328 -0.007 0.000 0.959 166 H CA 0.162 56.206 56.048 -0.008 0.000 1.204 166 H CB 0.504 30.262 29.762 -0.007 0.000 1.430 166 H HN 0.048 nan 8.280 nan 0.000 0.545 167 A N 1.295 123.782 122.820 -0.555 0.000 2.608 167 A HA 0.479 4.798 4.320 -0.001 0.000 0.292 167 A C -2.965 174.474 177.584 -0.241 0.000 1.066 167 A CA -1.384 50.382 52.037 -0.452 0.000 0.676 167 A CB 1.334 19.913 19.000 -0.703 0.000 1.277 167 A HN 0.078 nan 8.150 nan 0.000 0.413 168 P HA 0.348 nan 4.420 nan 0.000 0.271 168 P C -0.686 176.599 177.300 -0.024 0.000 1.216 168 P CA -0.102 62.967 63.100 -0.052 0.000 0.776 168 P CB 0.736 32.425 31.700 -0.018 0.000 0.881 169 L N 4.858 126.052 121.223 -0.047 0.000 2.290 169 L HA 0.310 4.649 4.340 -0.001 0.000 0.284 169 L C -0.370 176.539 176.870 0.064 0.000 1.078 169 L CA -0.030 54.783 54.840 -0.045 0.000 0.815 169 L CB -0.221 41.701 42.059 -0.229 0.000 1.162 169 L HN 0.200 nan 8.230 nan 0.000 0.435 170 I N 4.997 125.589 120.570 0.038 0.000 2.509 170 I HA 0.680 4.849 4.170 -0.001 0.000 0.293 170 I C -0.184 175.819 176.117 -0.190 0.000 1.020 170 I CA -0.673 60.621 61.300 -0.010 0.000 1.088 170 I CB 1.367 39.336 38.000 -0.051 0.000 1.267 170 I HN 0.727 nan 8.210 nan 0.000 0.430 171 A N 3.831 126.482 122.820 -0.282 0.000 2.374 171 A HA 0.469 4.788 4.320 -0.001 0.000 0.305 171 A C -0.865 176.264 177.584 -0.757 0.000 1.053 171 A CA -0.580 51.140 52.037 -0.529 0.000 0.726 171 A CB 1.378 20.038 19.000 -0.565 0.000 1.229 171 A HN 0.672 nan 8.150 nan 0.000 0.431 172 D N 3.092 123.001 120.400 -0.818 0.000 2.402 172 D HA 0.283 4.922 4.640 -0.001 0.000 0.235 172 D C 0.357 176.357 176.300 -0.500 0.000 1.226 172 D CA 0.173 53.620 54.000 -0.922 0.000 0.918 172 D CB 0.223 40.850 40.800 -0.289 0.000 1.043 172 D HN 0.447 nan 8.370 nan 0.000 0.506 173 M N 2.205 121.503 119.600 -0.504 0.000 2.560 173 M HA 0.052 4.532 4.480 -0.001 0.000 0.297 173 M C 1.625 177.796 176.300 -0.216 0.000 1.201 173 M CA -0.348 54.771 55.300 -0.301 0.000 0.973 173 M CB 0.422 32.821 32.600 -0.336 0.000 1.401 173 M HN 0.154 nan 8.290 nan 0.000 0.497 174 S N 1.213 116.769 115.700 -0.241 0.000 2.372 174 S HA -0.158 4.311 4.470 -0.001 0.000 0.227 174 S C 1.875 176.379 174.600 -0.160 0.000 1.044 174 S CA 2.261 60.335 58.200 -0.209 0.000 1.050 174 S CB -0.180 62.858 63.200 -0.269 0.000 0.901 174 S HN 0.692 nan 8.310 nan 0.000 0.447 175 S N 0.656 116.310 115.700 -0.078 0.000 2.556 175 S HA 0.112 4.581 4.470 -0.001 0.000 0.216 175 S C 0.514 175.194 174.600 0.133 0.000 0.970 175 S CA 0.345 58.566 58.200 0.036 0.000 0.912 175 S CB 0.104 63.414 63.200 0.183 0.000 0.790 175 S HN 0.637 nan 8.310 nan 0.000 0.504 176 D N -0.023 120.417 120.400 0.067 0.000 2.538 176 D HA 0.199 4.838 4.640 -0.001 0.000 0.241 176 D C 0.009 176.335 176.300 0.043 0.000 1.297 176 D CA -0.633 53.431 54.000 0.107 0.000 0.804 176 D CB -0.736 40.156 40.800 0.153 0.000 1.122 176 D HN 0.355 nan 8.370 nan 0.000 0.519 177 I N 1.569 122.121 120.570 -0.031 0.000 2.710 177 I HA 0.132 4.301 4.170 -0.001 0.000 0.286 177 I C 0.757 176.860 176.117 -0.023 0.000 1.181 177 I CA -0.157 61.106 61.300 -0.062 0.000 1.430 177 I CB 0.338 38.271 38.000 -0.111 0.000 1.367 177 I HN 0.134 nan 8.210 nan 0.000 0.577 178 L N 5.543 126.755 121.223 -0.019 0.000 3.717 178 L HA -0.239 4.100 4.340 -0.001 0.000 0.414 178 L C 1.117 178.007 176.870 0.034 0.000 1.228 178 L CA 1.621 56.461 54.840 0.000 0.000 0.918 178 L CB -2.088 39.965 42.059 -0.010 0.000 1.865 178 L HN 0.914 nan 8.230 nan 0.000 0.922 179 S N -1.298 114.436 115.700 0.056 0.000 2.540 179 S HA 0.431 4.900 4.470 -0.001 0.000 0.218 179 S C 0.618 175.260 174.600 0.070 0.000 0.977 179 S CA 0.152 58.402 58.200 0.083 0.000 0.918 179 S CB 0.212 63.485 63.200 0.121 0.000 0.806 179 S HN 0.803 nan 8.310 nan 0.000 0.496 180 R N -1.254 119.281 120.500 0.058 0.000 2.765 180 R HA 0.486 4.826 4.340 -0.001 0.000 0.277 180 R C -3.714 172.615 176.300 0.049 0.000 1.028 180 R CA -1.687 54.447 56.100 0.056 0.000 0.860 180 R CB -0.749 29.599 30.300 0.080 0.000 1.270 180 R HN -0.088 nan 8.270 nan 0.000 0.484 181 P HA 0.150 nan 4.420 nan 0.000 0.269 181 P C -1.211 176.136 177.300 0.079 0.000 1.215 181 P CA -0.397 62.728 63.100 0.043 0.000 0.780 181 P CB 0.443 32.166 31.700 0.037 0.000 0.898 182 L N 1.704 122.964 121.223 0.062 0.000 2.455 182 L HA 0.423 4.763 4.340 -0.001 0.000 0.264 182 L C -0.487 176.425 176.870 0.071 0.000 0.968 182 L CA -0.697 54.198 54.840 0.093 0.000 0.827 182 L CB 2.013 44.074 42.059 0.003 0.000 1.317 182 L HN 0.136 nan 8.230 nan 0.000 0.407 183 K N 3.724 124.205 120.400 0.136 0.000 2.206 183 K HA 0.283 4.603 4.320 -0.001 0.000 0.268 183 K C 0.480 177.145 176.600 0.108 0.000 1.111 183 K CA -0.222 56.120 56.287 0.091 0.000 0.955 183 K CB 0.675 33.236 32.500 0.102 0.000 1.406 183 K HN 0.671 nan 8.250 nan 0.000 0.427 184 V N 2.802 122.707 119.914 -0.015 0.000 2.594 184 V HA -0.266 3.853 4.120 -0.001 0.000 0.253 184 V C 1.885 177.942 176.094 -0.062 0.000 1.069 184 V CA 1.954 64.199 62.300 -0.091 0.000 1.082 184 V CB -0.735 30.868 31.823 -0.367 0.000 0.680 184 V HN 0.818 nan 8.190 nan 0.000 0.469 185 N N 0.408 119.068 118.700 -0.068 0.000 2.609 185 N HA -0.181 4.559 4.740 -0.001 0.000 0.190 185 N C 1.499 177.036 175.510 0.046 0.000 1.157 185 N CA 0.926 54.008 53.050 0.053 0.000 0.918 185 N CB -0.502 38.023 38.487 0.063 0.000 0.978 185 N HN 0.576 nan 8.380 nan 0.000 0.448 186 Q N -1.043 118.724 119.800 -0.055 0.000 2.369 186 Q HA 0.071 4.410 4.340 -0.001 0.000 0.206 186 Q C -0.464 175.227 176.000 -0.516 0.000 0.963 186 Q CA 0.645 56.249 55.803 -0.332 0.000 0.894 186 Q CB -0.009 28.395 28.738 -0.558 0.000 0.965 186 Q HN 0.400 nan 8.270 nan 0.000 0.475 187 F N -1.834 118.095 119.950 -0.035 0.000 2.522 187 F HA 0.402 4.928 4.527 -0.001 0.000 0.324 187 F C 1.192 177.040 175.800 0.080 0.000 1.077 187 F CA -0.860 57.114 58.000 -0.044 0.000 0.944 187 F CB 1.403 40.321 39.000 -0.137 0.000 1.175 187 F HN -0.199 nan 8.300 nan 0.000 0.468 188 G N 1.409 110.314 108.800 0.175 0.000 2.492 188 G HA2 0.115 4.074 3.960 -0.001 0.000 0.214 188 G HA3 0.115 4.074 3.960 -0.001 0.000 0.214 188 G C 0.124 175.072 174.900 0.080 0.000 1.147 188 G CA 0.367 45.517 45.100 0.083 0.000 0.809 188 G HN 0.435 nan 8.290 nan 0.000 0.533 189 M N 0.192 119.846 119.600 0.091 0.000 2.414 189 M HA 0.523 5.002 4.480 -0.001 0.000 0.287 189 M C -2.283 174.003 176.300 -0.023 0.000 1.181 189 M CA -0.573 54.736 55.300 0.015 0.000 0.933 189 M CB 2.336 34.878 32.600 -0.096 0.000 1.732 189 M HN -0.085 nan 8.290 nan 0.000 0.486 190 I N 4.925 125.443 120.570 -0.086 0.000 2.545 190 I HA 0.514 4.683 4.170 -0.001 0.000 0.292 190 I C -1.440 174.645 176.117 -0.055 0.000 1.040 190 I CA -0.692 60.465 61.300 -0.238 0.000 1.068 190 I CB 2.238 39.985 38.000 -0.422 0.000 1.251 190 I HN 0.688 nan 8.210 nan 0.000 0.424 191 Y N 4.137 124.337 120.300 -0.167 0.000 2.553 191 Y HA 0.950 5.499 4.550 -0.001 0.000 0.347 191 Y C -0.929 174.903 175.900 -0.113 0.000 1.019 191 Y CA -1.348 56.690 58.100 -0.103 0.000 1.032 191 Y CB 1.846 40.278 38.460 -0.046 0.000 1.284 191 Y HN 0.567 nan 8.280 nan 0.000 0.466 192 A N 1.429 124.265 122.820 0.027 0.000 2.512 192 A HA 0.625 4.944 4.320 -0.001 0.000 0.294 192 A C -0.284 177.273 177.584 -0.046 0.000 1.054 192 A CA -0.345 51.643 52.037 -0.082 0.000 0.756 192 A CB 0.521 19.445 19.000 -0.125 0.000 1.293 192 A HN 1.574 nan 8.150 nan 0.000 0.395 193 G N 0.765 109.511 108.800 -0.090 0.000 2.380 193 G HA2 0.519 4.478 3.960 -0.001 0.000 0.242 193 G HA3 0.519 4.478 3.960 -0.001 0.000 0.242 193 G C 1.051 175.879 174.900 -0.120 0.000 1.298 193 G CA 0.339 45.375 45.100 -0.107 0.000 0.878 193 G HN 1.836 nan 8.290 nan 0.000 0.542 194 A N 1.882 124.639 122.820 -0.106 0.000 2.119 194 A HA -0.041 4.279 4.320 -0.001 0.000 0.217 194 A C 2.202 179.696 177.584 -0.151 0.000 1.153 194 A CA 1.448 53.412 52.037 -0.121 0.000 0.692 194 A CB -0.106 18.822 19.000 -0.120 0.000 0.799 194 A HN 0.726 nan 8.150 nan 0.000 0.458 195 Q N -0.075 119.635 119.800 -0.150 0.000 2.482 195 Q HA -0.020 4.320 4.340 -0.001 0.000 0.209 195 Q C 0.746 176.608 176.000 -0.229 0.000 0.961 195 Q CA 0.732 56.445 55.803 -0.150 0.000 0.945 195 Q CB -0.080 28.597 28.738 -0.103 0.000 1.012 195 Q HN 0.599 nan 8.270 nan 0.000 0.515 196 K N 0.366 120.563 120.400 -0.340 0.000 2.172 196 K HA 0.101 4.421 4.320 -0.001 0.000 0.203 196 K C 0.908 177.055 176.600 -0.754 0.000 1.040 196 K CA 0.596 56.456 56.287 -0.711 0.000 0.974 196 K CB 0.226 32.271 32.500 -0.757 0.000 0.857 196 K HN 0.118 nan 8.250 nan 0.000 0.464 197 N N -0.084 118.373 118.700 -0.407 0.000 2.159 197 N HA 0.224 4.963 4.740 -0.001 0.000 0.217 197 N C 0.604 176.060 175.510 -0.091 0.000 1.223 197 N CA 0.096 53.028 53.050 -0.197 0.000 0.896 197 N CB 0.859 39.285 38.487 -0.102 0.000 1.064 197 N HN 0.004 nan 8.380 nan 0.000 0.518 198 L N -1.832 119.318 121.223 -0.122 0.000 3.086 198 L HA 0.515 4.855 4.340 -0.001 0.000 0.274 198 L C 1.080 177.880 176.870 -0.116 0.000 1.184 198 L CA 0.188 54.975 54.840 -0.087 0.000 1.002 198 L CB 0.780 42.786 42.059 -0.087 0.000 1.383 198 L HN 0.163 nan 8.230 nan 0.000 0.582 199 G N 0.718 109.437 108.800 -0.135 0.000 2.039 199 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.207 199 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.207 199 G C -2.666 172.158 174.900 -0.126 0.000 1.133 199 G CA -0.449 44.566 45.100 -0.142 0.000 1.296 199 G HN -0.049 nan 8.290 nan 0.000 0.459 200 P HA 0.395 nan 4.420 nan 0.000 0.271 200 P C 0.323 177.578 177.300 -0.076 0.000 1.216 200 P CA 0.866 63.911 63.100 -0.092 0.000 0.776 200 P CB 1.380 33.009 31.700 -0.118 0.000 0.881 201 S N 1.167 116.839 115.700 -0.045 0.000 2.603 201 S HA 0.501 4.970 4.470 -0.001 0.000 0.268 201 S C 1.221 175.803 174.600 -0.030 0.000 1.317 201 S CA 0.379 58.554 58.200 -0.042 0.000 1.012 201 S CB 0.246 63.431 63.200 -0.025 0.000 0.926 201 S HN 0.908 nan 8.310 nan 0.000 0.539 202 G N -0.706 108.074 108.800 -0.035 0.000 2.201 202 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.212 202 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.212 202 G C -0.127 174.754 174.900 -0.031 0.000 0.994 202 G CA -0.040 45.045 45.100 -0.025 0.000 0.644 202 G HN 1.552 nan 8.290 nan 0.000 0.508 203 V N 0.837 120.723 119.914 -0.048 0.000 2.876 203 V HA 0.865 4.984 4.120 -0.001 0.000 0.312 203 V C -0.616 175.458 176.094 -0.035 0.000 1.085 203 V CA 0.297 62.574 62.300 -0.039 0.000 0.945 203 V CB 2.377 34.152 31.823 -0.081 0.000 1.017 203 V HN 0.384 nan 8.190 nan 0.000 0.428 204 T N 4.982 119.539 114.554 0.006 0.000 2.812 204 T HA 0.512 4.862 4.350 -0.001 0.000 0.282 204 T C -0.678 174.082 174.700 0.099 0.000 0.990 204 T CA -0.292 61.820 62.100 0.020 0.000 0.960 204 T CB 1.463 70.327 68.868 -0.007 0.000 0.948 204 T HN 0.522 nan 8.240 nan 0.000 0.438 205 V N 4.311 124.287 119.914 0.104 0.000 2.461 205 V HA 0.406 4.526 4.120 -0.001 0.000 0.275 205 V C -0.110 176.045 176.094 0.101 0.000 1.047 205 V CA -0.465 61.933 62.300 0.163 0.000 0.955 205 V CB 1.242 33.145 31.823 0.133 0.000 0.988 205 V HN 0.698 nan 8.190 nan 0.000 0.471 206 V N 6.889 126.851 119.914 0.079 0.000 2.443 206 V HA 0.486 4.605 4.120 -0.001 0.000 0.293 206 V C -0.262 175.830 176.094 -0.002 0.000 1.021 206 V CA -0.406 61.928 62.300 0.057 0.000 0.848 206 V CB 1.696 33.569 31.823 0.084 0.000 0.998 206 V HN 0.675 nan 8.190 nan 0.000 0.424 207 I N 6.058 126.621 120.570 -0.012 0.000 2.312 207 I HA 0.540 4.709 4.170 -0.001 0.000 0.290 207 I C -0.250 175.901 176.117 0.057 0.000 1.008 207 I CA -0.714 60.586 61.300 0.001 0.000 1.226 207 I CB 1.649 39.621 38.000 -0.047 0.000 1.371 207 I HN 0.531 nan 8.210 nan 0.000 0.468 208 V N 2.831 122.787 119.914 0.071 0.000 2.656 208 V HA 0.487 4.607 4.120 -0.001 0.000 0.307 208 V C -0.266 175.766 176.094 -0.102 0.000 1.051 208 V CA -1.127 61.160 62.300 -0.023 0.000 0.893 208 V CB 1.665 33.400 31.823 -0.147 0.000 0.999 208 V HN 0.698 nan 8.190 nan 0.000 0.426 209 K N 3.414 123.606 120.400 -0.347 0.000 2.378 209 K HA 0.258 4.577 4.320 -0.001 0.000 0.288 209 K C 1.019 177.395 176.600 -0.373 0.000 1.057 209 K CA -0.092 55.729 56.287 -0.776 0.000 0.971 209 K CB 0.647 32.714 32.500 -0.722 0.000 0.975 209 K HN 0.817 nan 8.250 nan 0.000 0.475 210 K N 2.130 122.353 120.400 -0.294 0.000 2.063 210 K HA -0.185 4.134 4.320 -0.001 0.000 0.208 210 K C 1.148 177.671 176.600 -0.128 0.000 1.048 210 K CA 1.964 58.159 56.287 -0.154 0.000 0.928 210 K CB -0.008 32.431 32.500 -0.103 0.000 0.713 210 K HN 0.726 nan 8.250 nan 0.000 0.442 211 D N 0.854 121.168 120.400 -0.142 0.000 2.347 211 D HA -0.133 4.506 4.640 -0.001 0.000 0.215 211 D C 1.700 177.946 176.300 -0.089 0.000 0.976 211 D CA 0.439 54.382 54.000 -0.096 0.000 0.884 211 D CB -0.129 40.619 40.800 -0.087 0.000 0.915 211 D HN 0.068 nan 8.370 nan 0.000 0.526 212 L N -0.675 120.477 121.223 -0.119 0.000 2.240 212 L HA 0.211 4.551 4.340 -0.001 0.000 0.211 212 L C 1.412 178.239 176.870 -0.071 0.000 1.106 212 L CA 1.279 56.061 54.840 -0.095 0.000 0.793 212 L CB 0.055 42.039 42.059 -0.125 0.000 0.927 212 L HN 0.090 nan 8.230 nan 0.000 0.446 213 L N -0.671 120.506 121.223 -0.076 0.000 3.410 213 L HA 0.229 4.568 4.340 -0.001 0.000 0.309 213 L C 0.552 177.431 176.870 0.014 0.000 1.254 213 L CA -0.029 54.789 54.840 -0.036 0.000 1.048 213 L CB -0.019 41.965 42.059 -0.124 0.000 1.442 213 L HN 0.257 nan 8.230 nan 0.000 0.615 214 N N -0.682 118.013 118.700 -0.008 0.000 2.268 214 N HA 0.080 4.819 4.740 -0.001 0.000 0.204 214 N C 0.433 175.945 175.510 0.003 0.000 1.124 214 N CA 0.321 53.373 53.050 0.003 0.000 0.838 214 N CB -0.182 38.297 38.487 -0.014 0.000 0.994 214 N HN 0.178 nan 8.380 nan 0.000 0.489 215 T N -1.073 113.486 114.554 0.007 0.000 2.859 215 T HA 0.640 4.989 4.350 -0.001 0.000 0.281 215 T C 0.301 175.004 174.700 0.005 0.000 1.005 215 T CA -0.627 61.474 62.100 0.002 0.000 1.025 215 T CB 0.570 69.438 68.868 -0.000 0.000 0.977 215 T HN 0.484 nan 8.240 nan 0.000 0.458 216 K N 1.388 121.784 120.400 -0.006 0.000 2.527 216 K HA 0.525 4.844 4.320 -0.001 0.000 0.278 216 K C -0.049 176.549 176.600 -0.003 0.000 0.981 216 K CA -0.043 56.236 56.287 -0.013 0.000 1.009 216 K CB -0.123 32.365 32.500 -0.020 0.000 0.895 216 K HN 0.763 nan 8.250 nan 0.000 0.493 217 V N 2.009 121.921 119.914 -0.004 0.000 2.350 217 V HA 0.520 4.639 4.120 -0.001 0.000 0.285 217 V C 0.637 176.728 176.094 -0.004 0.000 1.014 217 V CA -0.631 61.672 62.300 0.005 0.000 0.831 217 V CB 0.708 32.542 31.823 0.018 0.000 1.000 217 V HN 1.078 nan 8.190 nan 0.000 0.433 218 E N 2.594 122.794 120.200 -0.000 0.000 2.415 218 E HA 0.341 4.690 4.350 -0.001 0.000 0.263 218 E C 0.649 177.248 176.600 -0.002 0.000 0.995 218 E CA 0.389 56.787 56.400 -0.003 0.000 0.915 218 E CB 0.425 30.125 29.700 0.001 0.000 0.951 218 E HN 0.914 nan 8.360 nan 0.000 0.449 219 Q N -0.573 119.223 119.800 -0.007 0.000 2.371 219 Q HA -0.147 4.192 4.340 -0.001 0.000 0.169 219 Q C -0.212 175.782 176.000 -0.011 0.000 0.577 219 Q CA 1.111 56.910 55.803 -0.006 0.000 1.340 219 Q CB -1.872 26.867 28.738 0.001 0.000 1.201 219 Q HN 0.724 nan 8.270 nan 0.000 0.984 220 V N 2.463 122.366 119.914 -0.019 0.000 2.465 220 V HA 0.419 4.539 4.120 -0.001 0.000 0.279 220 V C -1.940 174.127 176.094 -0.045 0.000 1.045 220 V CA -1.167 61.116 62.300 -0.028 0.000 0.938 220 V CB 1.192 32.996 31.823 -0.031 0.000 0.986 220 V HN 0.080 nan 8.190 nan 0.000 0.467 221 P HA 0.041 nan 4.420 nan 0.000 0.266 221 P C 1.159 178.404 177.300 -0.092 0.000 1.193 221 P CA 0.314 63.383 63.100 -0.051 0.000 0.770 221 P CB 0.378 32.056 31.700 -0.036 0.000 0.836 222 T N 1.579 116.066 114.554 -0.111 0.000 2.653 222 T HA -0.200 4.149 4.350 -0.001 0.000 0.268 222 T C 1.691 176.207 174.700 -0.307 0.000 1.035 222 T CA 1.442 63.407 62.100 -0.225 0.000 1.154 222 T CB -0.437 68.302 68.868 -0.215 0.000 0.862 222 T HN 0.380 nan 8.240 nan 0.000 0.441 223 M N 0.358 119.854 119.600 -0.173 0.000 2.460 223 M HA 0.150 4.629 4.480 -0.001 0.000 0.263 223 M C 1.643 177.959 176.300 0.027 0.000 1.071 223 M CA 1.023 56.287 55.300 -0.060 0.000 1.096 223 M CB -0.862 31.771 32.600 0.056 0.000 1.408 223 M HN 0.272 nan 8.290 nan 0.000 0.463 224 L N -0.932 120.244 121.223 -0.078 0.000 2.640 224 L HA 0.112 4.451 4.340 -0.001 0.000 0.230 224 L C 0.472 177.221 176.870 -0.202 0.000 1.123 224 L CA -0.095 54.670 54.840 -0.124 0.000 0.900 224 L CB 0.122 42.122 42.059 -0.100 0.000 1.146 224 L HN 0.192 nan 8.230 nan 0.000 0.484 225 Q N -0.813 118.880 119.800 -0.179 0.000 2.279 225 Q HA 0.114 4.454 4.340 -0.001 0.000 0.256 225 Q C 0.125 176.044 176.000 -0.136 0.000 0.937 225 Q CA -0.283 55.422 55.803 -0.163 0.000 0.933 225 Q CB 1.075 29.730 28.738 -0.139 0.000 1.189 225 Q HN 0.187 nan 8.270 nan 0.000 0.417 226 Y N 1.238 121.558 120.300 0.033 0.000 2.256 226 Y HA -0.295 4.254 4.550 -0.001 0.000 0.288 226 Y C 2.255 178.167 175.900 0.020 0.000 1.155 226 Y CA 1.257 59.395 58.100 0.065 0.000 1.203 226 Y CB -0.093 38.376 38.460 0.015 0.000 0.980 226 Y HN 0.815 nan 8.280 nan 0.000 0.530 227 A N -0.270 122.607 122.820 0.094 0.000 1.940 227 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 227 A C 2.262 179.808 177.584 -0.064 0.000 1.176 227 A CA 2.292 54.340 52.037 0.018 0.000 0.631 227 A CB -1.231 17.764 19.000 -0.008 0.000 0.814 227 A HN 0.424 nan 8.150 nan 0.000 0.446 228 T N -0.649 113.782 114.554 -0.205 0.000 2.684 228 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 228 T C 1.792 176.277 174.700 -0.358 0.000 1.036 228 T CA 1.665 63.513 62.100 -0.421 0.000 1.148 228 T CB -0.473 67.910 68.868 -0.809 0.000 0.863 228 T HN 0.664 nan 8.240 nan 0.000 0.436 229 H N 0.149 119.199 119.070 -0.034 0.000 2.436 229 H HA 0.190 4.745 4.556 -0.001 0.000 0.294 229 H C 2.389 177.751 175.328 0.057 0.000 1.048 229 H CA 0.740 56.811 56.048 0.039 0.000 1.353 229 H CB -0.253 29.536 29.762 0.045 0.000 1.414 229 H HN 0.339 nan 8.280 nan 0.000 0.536 230 I N 1.092 121.743 120.570 0.135 0.000 2.142 230 I HA -0.246 3.924 4.170 -0.001 0.000 0.240 230 I C 2.508 178.660 176.117 0.058 0.000 1.078 230 I CA 1.260 62.610 61.300 0.083 0.000 1.343 230 I CB -0.135 37.901 38.000 0.059 0.000 1.046 230 I HN 0.089 nan 8.210 nan 0.000 0.405 231 K N 0.436 120.856 120.400 0.034 0.000 2.147 231 K HA -0.135 4.184 4.320 -0.001 0.000 0.205 231 K C 1.967 178.601 176.600 0.057 0.000 1.049 231 K CA 1.826 58.132 56.287 0.031 0.000 0.936 231 K CB -0.150 32.355 32.500 0.008 0.000 0.722 231 K HN 0.400 nan 8.250 nan 0.000 0.446 232 S N 0.179 115.927 115.700 0.080 0.000 2.577 232 S HA -0.018 4.451 4.470 -0.001 0.000 0.219 232 S C 0.130 174.814 174.600 0.141 0.000 0.962 232 S CA 0.214 58.486 58.200 0.121 0.000 0.921 232 S CB 0.145 63.455 63.200 0.184 0.000 0.789 232 S HN 0.278 nan 8.310 nan 0.000 0.497 233 D N 1.313 121.796 120.400 0.138 0.000 2.708 233 D HA -0.198 4.441 4.640 -0.001 0.000 0.236 233 D C 0.097 176.555 176.300 0.264 0.000 1.146 233 D CA 0.887 54.992 54.000 0.175 0.000 0.662 233 D CB -2.087 38.822 40.800 0.182 0.000 1.059 233 D HN 0.469 nan 8.370 nan 0.000 0.428 234 S N -2.065 113.793 115.700 0.263 0.000 3.561 234 S HA -0.251 4.218 4.470 -0.001 0.000 0.318 234 S C 0.851 175.641 174.600 0.317 0.000 1.181 234 S CA 0.882 59.280 58.200 0.330 0.000 0.916 234 S CB -1.448 61.941 63.200 0.314 0.000 0.966 234 S HN 0.603 nan 8.310 nan 0.000 0.550 235 L N -0.447 120.923 121.223 0.246 0.000 3.289 235 L HA 0.317 4.656 4.340 -0.001 0.000 0.291 235 L C 1.332 178.314 176.870 0.187 0.000 1.279 235 L CA -0.290 54.666 54.840 0.193 0.000 1.025 235 L CB -0.053 42.079 42.059 0.122 0.000 1.413 235 L HN 0.379 nan 8.230 nan 0.000 0.593 236 Y N 2.029 122.397 120.300 0.114 0.000 2.145 236 Y HA -0.156 4.393 4.550 -0.001 0.000 0.286 236 Y C 1.456 177.390 175.900 0.055 0.000 1.145 236 Y CA 1.509 59.638 58.100 0.047 0.000 1.148 236 Y CB 0.303 38.733 38.460 -0.050 0.000 0.981 236 Y HN 0.507 nan 8.280 nan 0.000 0.507 237 N N -1.377 117.343 118.700 0.035 0.000 3.002 237 N HA 0.150 4.889 4.740 -0.001 0.000 0.331 237 N C -1.045 174.386 175.510 -0.133 0.000 1.384 237 N CA -0.264 52.729 53.050 -0.094 0.000 0.780 237 N CB 0.451 38.935 38.487 -0.006 0.000 1.492 237 N HN -0.071 nan 8.380 nan 0.000 0.608 238 T N 2.371 116.776 114.554 -0.248 0.000 2.799 238 T HA 0.285 4.635 4.350 -0.001 0.000 0.296 238 T C -2.087 172.436 174.700 -0.295 0.000 0.947 238 T CA -0.477 61.311 62.100 -0.521 0.000 1.141 238 T CB 0.514 69.130 68.868 -0.420 0.000 0.891 238 T HN 0.459 nan 8.240 nan 0.000 0.533 239 P HA 0.296 nan 4.420 nan 0.000 0.276 239 P C -2.735 174.507 177.300 -0.097 0.000 1.261 239 P CA -2.111 60.947 63.100 -0.071 0.000 0.800 239 P CB -0.080 31.664 31.700 0.073 0.000 1.066 240 P HA 0.041 nan 4.420 nan 0.000 0.260 240 P C 1.037 178.343 177.300 0.011 0.000 1.651 240 P CA 0.046 63.138 63.100 -0.015 0.000 1.139 240 P CB -0.507 31.194 31.700 0.001 0.000 1.756 241 T N -0.609 113.911 114.554 -0.057 0.000 2.777 241 T HA -0.195 4.155 4.350 -0.001 0.000 0.266 241 T C 1.451 176.235 174.700 0.140 0.000 1.040 241 T CA 0.773 62.841 62.100 -0.053 0.000 1.141 241 T CB -1.036 67.595 68.868 -0.395 0.000 0.868 241 T HN 0.098 nan 8.240 nan 0.000 0.444 242 F N 2.224 122.155 119.950 -0.032 0.000 2.186 242 F HA 0.063 4.589 4.527 -0.002 0.000 0.299 242 F C 2.564 178.403 175.800 0.066 0.000 1.090 242 F CA 0.908 58.914 58.000 0.011 0.000 1.307 242 F CB -0.452 38.522 39.000 -0.044 0.000 1.019 242 F HN 0.117 nan 8.300 nan 0.000 0.489 243 S N 0.621 116.346 115.700 0.041 0.000 2.382 243 S HA -0.150 4.319 4.470 -0.001 0.000 0.228 243 S C 2.129 176.621 174.600 -0.180 0.000 1.027 243 S CA 1.546 59.694 58.200 -0.088 0.000 0.991 243 S CB -0.442 62.733 63.200 -0.042 0.000 0.823 243 S HN 0.380 nan 8.310 nan 0.000 0.469 244 I N 0.220 120.718 120.570 -0.120 0.000 2.315 244 I HA -0.172 3.998 4.170 -0.001 0.000 0.248 244 I C 2.231 178.229 176.117 -0.198 0.000 1.117 244 I CA 1.135 62.291 61.300 -0.240 0.000 1.404 244 I CB -0.356 37.577 38.000 -0.112 0.000 1.071 244 I HN 0.298 nan 8.210 nan 0.000 0.419 245 Y N 1.346 121.516 120.300 -0.216 0.000 2.097 245 Y HA -0.324 4.225 4.550 -0.001 0.000 0.282 245 Y C 2.573 178.257 175.900 -0.360 0.000 1.152 245 Y CA 1.806 59.734 58.100 -0.286 0.000 1.136 245 Y CB -0.127 38.125 38.460 -0.346 0.000 0.975 245 Y HN 0.001 nan 8.280 nan 0.000 0.498 246 M N -0.396 118.857 119.600 -0.577 0.000 2.117 246 M HA -0.156 4.323 4.480 -0.001 0.000 0.262 246 M C 2.280 178.333 176.300 -0.412 0.000 1.065 246 M CA 1.307 56.259 55.300 -0.581 0.000 1.114 246 M CB -1.494 30.825 32.600 -0.469 0.000 1.361 246 M HN 0.531 nan 8.290 nan 0.000 0.408 247 L N 0.625 121.643 121.223 -0.342 0.000 2.013 247 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 247 L C 2.659 179.377 176.870 -0.254 0.000 1.073 247 L CA 1.972 56.644 54.840 -0.281 0.000 0.753 247 L CB -0.759 41.094 42.059 -0.343 0.000 0.890 247 L HN 0.205 nan 8.230 nan 0.000 0.432 248 R N 0.071 120.393 120.500 -0.296 0.000 2.094 248 R HA -0.213 4.126 4.340 -0.001 0.000 0.239 248 R C 2.051 178.222 176.300 -0.214 0.000 1.137 248 R CA 2.140 58.104 56.100 -0.226 0.000 0.943 248 R CB -0.995 29.174 30.300 -0.220 0.000 0.850 248 R HN 0.512 nan 8.270 nan 0.000 0.433 249 N N 0.099 118.591 118.700 -0.348 0.000 2.149 249 N HA -0.125 4.614 4.740 -0.001 0.000 0.188 249 N C 1.822 177.267 175.510 -0.109 0.000 1.019 249 N CA 1.319 54.210 53.050 -0.265 0.000 0.857 249 N CB -0.392 37.850 38.487 -0.408 0.000 0.997 249 N HN 0.041 nan 8.380 nan 0.000 0.426 250 V N 1.137 120.981 119.914 -0.116 0.000 2.358 250 V HA -0.140 3.980 4.120 -0.001 0.000 0.246 250 V C 2.245 178.416 176.094 0.128 0.000 1.047 250 V CA 1.133 63.439 62.300 0.010 0.000 1.035 250 V CB -0.489 31.300 31.823 -0.057 0.000 0.658 250 V HN 0.247 nan 8.190 nan 0.000 0.452 251 L N -0.431 120.806 121.223 0.023 0.000 2.083 251 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 251 L C 2.381 179.271 176.870 0.034 0.000 1.083 251 L CA 1.445 56.301 54.840 0.027 0.000 0.752 251 L CB -0.719 41.330 42.059 -0.017 0.000 0.899 251 L HN 0.319 nan 8.230 nan 0.000 0.433 252 D N -0.661 119.756 120.400 0.027 0.000 2.123 252 D HA -0.246 4.394 4.640 -0.001 0.000 0.196 252 D C 1.761 178.108 176.300 0.077 0.000 0.992 252 D CA 1.165 55.184 54.000 0.032 0.000 0.833 252 D CB -0.126 40.686 40.800 0.020 0.000 0.954 252 D HN 0.441 nan 8.370 nan 0.000 0.455 253 W N 1.528 122.792 121.300 -0.059 0.000 2.381 253 W HA -0.092 4.567 4.660 -0.002 0.000 0.301 253 W C 2.085 178.584 176.519 -0.034 0.000 1.205 253 W CA 1.030 58.349 57.345 -0.044 0.000 1.285 253 W CB -0.441 28.989 29.460 -0.049 0.000 1.133 253 W HN -0.130 nan 8.180 nan 0.000 0.521 254 I N 0.987 121.493 120.570 -0.105 0.000 2.208 254 I HA -0.342 3.827 4.170 -0.001 0.000 0.245 254 I C 2.578 178.514 176.117 -0.302 0.000 1.097 254 I CA 1.965 63.048 61.300 -0.363 0.000 1.363 254 I CB -0.775 37.169 38.000 -0.093 0.000 1.051 254 I HN -0.006 nan 8.210 nan 0.000 0.413 255 K N 1.007 121.312 120.400 -0.159 0.000 2.057 255 K HA -0.230 4.089 4.320 -0.001 0.000 0.207 255 K C 1.669 178.178 176.600 -0.152 0.000 1.049 255 K CA 1.951 58.164 56.287 -0.124 0.000 0.931 255 K CB -0.054 32.406 32.500 -0.067 0.000 0.714 255 K HN 0.196 nan 8.250 nan 0.000 0.440 256 D N 0.732 121.033 120.400 -0.165 0.000 2.149 256 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 256 D C 1.586 177.762 176.300 -0.208 0.000 0.990 256 D CA 0.784 54.696 54.000 -0.147 0.000 0.839 256 D CB 0.050 40.792 40.800 -0.097 0.000 0.948 256 D HN 0.208 nan 8.370 nan 0.000 0.460 257 L N -0.757 120.250 121.223 -0.360 0.000 2.599 257 L HA 0.149 4.488 4.340 -0.001 0.000 0.230 257 L C 1.359 178.088 176.870 -0.235 0.000 1.141 257 L CA 0.916 55.545 54.840 -0.350 0.000 0.877 257 L CB -0.338 41.352 42.059 -0.615 0.000 1.009 257 L HN 0.196 nan 8.230 nan 0.000 0.447 258 G N -1.021 107.664 108.800 -0.192 0.000 2.159 258 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.170 258 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.170 258 G C 0.695 175.524 174.900 -0.117 0.000 1.007 258 G CA -0.015 45.008 45.100 -0.127 0.000 0.672 258 G HN 0.729 nan 8.290 nan 0.000 0.507 259 G N -0.589 108.124 108.800 -0.145 0.000 2.642 259 G HA2 0.255 4.214 3.960 -0.001 0.000 0.231 259 G HA3 0.255 4.214 3.960 -0.001 0.000 0.231 259 G C 1.308 176.153 174.900 -0.091 0.000 1.338 259 G CA 1.421 46.456 45.100 -0.108 0.000 0.883 259 G HN 1.857 nan 8.290 nan 0.000 0.570 260 A N -1.067 121.719 122.820 -0.057 0.000 1.933 260 A HA 0.053 4.372 4.320 -0.001 0.000 0.218 260 A C 2.128 179.698 177.584 -0.023 0.000 1.175 260 A CA 2.387 54.404 52.037 -0.033 0.000 0.628 260 A CB -0.488 18.503 19.000 -0.016 0.000 0.814 260 A HN 0.787 nan 8.150 nan 0.000 0.444 261 E N -0.370 119.815 120.200 -0.026 0.000 2.072 261 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 261 E C 2.314 178.900 176.600 -0.023 0.000 0.985 261 E CA 0.881 57.271 56.400 -0.016 0.000 0.801 261 E CB -0.241 29.450 29.700 -0.015 0.000 0.750 261 E HN 0.623 nan 8.360 nan 0.000 0.452 262 A N 1.104 123.896 122.820 -0.047 0.000 1.929 262 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 262 A C 2.132 179.682 177.584 -0.056 0.000 1.176 262 A CA 0.756 52.758 52.037 -0.057 0.000 0.628 262 A CB -0.317 18.631 19.000 -0.088 0.000 0.816 262 A HN 0.171 nan 8.150 nan 0.000 0.444 263 I N -0.187 120.342 120.570 -0.069 0.000 2.394 263 I HA -0.117 4.052 4.170 -0.001 0.000 0.251 263 I C 2.574 178.697 176.117 0.010 0.000 1.136 263 I CA 1.065 62.338 61.300 -0.045 0.000 1.425 263 I CB -0.274 37.691 38.000 -0.058 0.000 1.079 263 I HN 0.287 nan 8.210 nan 0.000 0.425 264 A N 0.098 122.926 122.820 0.014 0.000 1.902 264 A HA -0.283 4.036 4.320 -0.001 0.000 0.217 264 A C 2.433 180.038 177.584 0.035 0.000 1.181 264 A CA 2.016 54.075 52.037 0.035 0.000 0.623 264 A CB -0.682 18.338 19.000 0.033 0.000 0.818 264 A HN 0.461 nan 8.150 nan 0.000 0.443 265 K N -0.594 119.818 120.400 0.019 0.000 2.026 265 K HA -0.271 4.048 4.320 -0.001 0.000 0.208 265 K C 2.286 178.904 176.600 0.030 0.000 1.048 265 K CA 1.918 58.217 56.287 0.021 0.000 0.929 265 K CB -0.203 32.301 32.500 0.007 0.000 0.713 265 K HN 0.495 nan 8.250 nan 0.000 0.439 266 Q N 0.709 120.526 119.800 0.028 0.000 2.084 266 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 266 Q C 1.681 177.719 176.000 0.065 0.000 0.978 266 Q CA 1.989 57.818 55.803 0.043 0.000 0.844 266 Q CB -0.027 28.735 28.738 0.040 0.000 0.898 266 Q HN 0.358 nan 8.270 nan 0.000 0.426 267 N N 0.207 118.950 118.700 0.072 0.000 2.188 267 N HA -0.128 4.612 4.740 -0.001 0.000 0.184 267 N C 1.436 177.001 175.510 0.093 0.000 1.018 267 N CA 1.411 54.516 53.050 0.092 0.000 0.858 267 N CB -0.104 38.445 38.487 0.103 0.000 0.989 267 N HN 0.435 nan 8.380 nan 0.000 0.426 268 E N 0.799 121.047 120.200 0.079 0.000 2.077 268 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 268 E C 1.770 178.418 176.600 0.080 0.000 0.989 268 E CA 0.852 57.301 56.400 0.082 0.000 0.800 268 E CB -0.037 29.699 29.700 0.060 0.000 0.746 268 E HN 0.492 nan 8.360 nan 0.000 0.452 269 E N 1.527 121.765 120.200 0.065 0.000 2.051 269 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 269 E C 2.061 178.700 176.600 0.065 0.000 0.991 269 E CA 1.639 58.074 56.400 0.059 0.000 0.799 269 E CB 0.015 29.743 29.700 0.048 0.000 0.748 269 E HN 0.173 nan 8.360 nan 0.000 0.449 270 K N -0.185 120.258 120.400 0.072 0.000 2.228 270 K HA 0.085 4.404 4.320 -0.001 0.000 0.202 270 K C 2.084 178.723 176.600 0.065 0.000 1.051 270 K CA 0.868 57.197 56.287 0.070 0.000 0.960 270 K CB -0.034 32.513 32.500 0.077 0.000 0.743 270 K HN 0.106 nan 8.250 nan 0.000 0.458 271 A N 2.633 125.506 122.820 0.088 0.000 1.902 271 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 271 A C 2.199 179.866 177.584 0.138 0.000 1.181 271 A CA 1.790 53.888 52.037 0.101 0.000 0.623 271 A CB -0.514 18.617 19.000 0.218 0.000 0.818 271 A HN 0.455 nan 8.150 nan 0.000 0.443 272 K N -0.230 120.260 120.400 0.150 0.000 2.097 272 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 272 K C 1.761 178.408 176.600 0.078 0.000 1.049 272 K CA 1.462 57.835 56.287 0.143 0.000 0.933 272 K CB -0.342 32.214 32.500 0.094 0.000 0.717 272 K HN 0.501 nan 8.250 nan 0.000 0.442 273 I N 0.996 121.589 120.570 0.039 0.000 2.163 273 I HA -0.320 3.849 4.170 -0.001 0.000 0.243 273 I C 2.153 178.240 176.117 -0.051 0.000 1.085 273 I CA 1.384 62.685 61.300 0.003 0.000 1.347 273 I CB -0.170 37.836 38.000 0.009 0.000 1.044 273 I HN 0.202 nan 8.210 nan 0.000 0.408 274 I N -0.970 119.537 120.570 -0.106 0.000 2.333 274 I HA -0.254 3.915 4.170 -0.001 0.000 0.246 274 I C 2.306 178.264 176.117 -0.265 0.000 1.106 274 I CA 1.358 62.508 61.300 -0.249 0.000 1.411 274 I CB -0.462 37.336 38.000 -0.336 0.000 1.082 274 I HN 0.121 nan 8.210 nan 0.000 0.420 275 Y N 1.168 121.422 120.300 -0.077 0.000 2.242 275 Y HA -0.247 4.303 4.550 -0.001 0.000 0.291 275 Y C 2.309 178.170 175.900 -0.064 0.000 1.137 275 Y CA 0.906 58.965 58.100 -0.068 0.000 1.181 275 Y CB -0.259 38.187 38.460 -0.023 0.000 0.989 275 Y HN 0.180 nan 8.280 nan 0.000 0.527 276 D N -0.717 119.739 120.400 0.094 0.000 2.144 276 D HA -0.143 4.496 4.640 -0.001 0.000 0.199 276 D C 2.085 178.384 176.300 -0.002 0.000 0.984 276 D CA 1.745 55.769 54.000 0.041 0.000 0.834 276 D CB -0.516 40.302 40.800 0.029 0.000 0.955 276 D HN 0.262 nan 8.370 nan 0.000 0.465 277 T N 0.869 115.387 114.554 -0.060 0.000 2.746 277 T HA -0.084 4.265 4.350 -0.001 0.000 0.267 277 T C 2.218 176.871 174.700 -0.079 0.000 1.039 277 T CA 0.595 62.636 62.100 -0.098 0.000 1.142 277 T CB -0.178 68.569 68.868 -0.201 0.000 0.866 277 T HN 0.167 nan 8.240 nan 0.000 0.444 278 I N 1.296 121.789 120.570 -0.128 0.000 2.179 278 I HA -0.172 3.997 4.170 -0.001 0.000 0.242 278 I C 2.209 178.359 176.117 0.054 0.000 1.088 278 I CA 1.261 62.531 61.300 -0.050 0.000 1.357 278 I CB -0.318 37.631 38.000 -0.085 0.000 1.051 278 I HN 0.120 nan 8.210 nan 0.000 0.409 279 D N 0.602 121.032 120.400 0.050 0.000 2.224 279 D HA -0.131 4.509 4.640 -0.001 0.000 0.205 279 D C 1.720 178.045 176.300 0.041 0.000 0.965 279 D CA 0.990 55.020 54.000 0.050 0.000 0.852 279 D CB -0.132 40.695 40.800 0.045 0.000 0.947 279 D HN 0.459 nan 8.370 nan 0.000 0.494 280 E N -0.072 120.150 120.200 0.036 0.000 2.479 280 E HA 0.003 4.352 4.350 -0.001 0.000 0.193 280 E C 1.424 178.048 176.600 0.041 0.000 1.049 280 E CA 0.023 56.440 56.400 0.029 0.000 0.870 280 E CB 0.236 29.945 29.700 0.016 0.000 0.944 280 E HN 0.109 nan 8.360 nan 0.000 0.492 281 S N 0.759 116.505 115.700 0.077 0.000 2.593 281 S HA -0.050 4.420 4.470 -0.001 0.000 0.217 281 S C 0.856 175.506 174.600 0.083 0.000 0.966 281 S CA -0.027 58.238 58.200 0.107 0.000 0.914 281 S CB -0.186 63.172 63.200 0.263 0.000 0.776 281 S HN 0.237 nan 8.310 nan 0.000 0.523 282 N N 1.163 119.898 118.700 0.059 0.000 2.716 282 N HA -0.185 4.555 4.740 -0.001 0.000 0.250 282 N C 0.821 176.366 175.510 0.058 0.000 1.033 282 N CA 1.222 54.300 53.050 0.046 0.000 0.727 282 N CB -1.640 36.865 38.487 0.030 0.000 0.950 282 N HN 1.154 nan 8.380 nan 0.000 0.541 283 G N -1.468 107.371 108.800 0.066 0.000 2.179 283 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.260 283 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.260 283 G C 0.680 175.592 174.900 0.020 0.000 0.977 283 G CA 0.468 45.595 45.100 0.044 0.000 0.641 283 G HN 0.543 nan 8.290 nan 0.000 0.533 284 F N 0.653 120.520 119.950 -0.139 0.000 2.186 284 F HA 0.310 4.836 4.527 -0.001 0.000 0.299 284 F C 1.081 176.601 175.800 -0.466 0.000 1.090 284 F CA 1.038 58.854 58.000 -0.308 0.000 1.307 284 F CB 0.099 38.863 39.000 -0.393 0.000 1.019 284 F HN 0.235 nan 8.300 nan 0.000 0.489 285 Y N -0.312 120.057 120.300 0.115 0.000 2.352 285 Y HA 0.538 5.087 4.550 -0.001 0.000 0.339 285 Y C -0.581 175.327 175.900 0.015 0.000 0.992 285 Y CA -1.322 56.778 58.100 -0.000 0.000 1.100 285 Y CB 1.547 39.913 38.460 -0.157 0.000 1.192 285 Y HN -0.463 nan 8.280 nan 0.000 0.458 286 V N 2.903 122.935 119.914 0.197 0.000 2.407 286 V HA 0.550 4.669 4.120 -0.001 0.000 0.291 286 V C 0.358 176.587 176.094 0.226 0.000 1.018 286 V CA -0.973 61.420 62.300 0.155 0.000 0.842 286 V CB 1.472 33.351 31.823 0.094 0.000 0.996 286 V HN 0.983 nan 8.190 nan 0.000 0.426 287 G N 1.085 110.011 108.800 0.210 0.000 2.467 287 G HA2 0.244 4.203 3.960 -0.001 0.000 0.257 287 G HA3 0.244 4.203 3.960 -0.001 0.000 0.257 287 G C 0.529 175.571 174.900 0.236 0.000 1.227 287 G CA 0.047 45.312 45.100 0.276 0.000 0.835 287 G HN 0.963 nan 8.290 nan 0.000 0.556 288 H N 1.792 120.980 119.070 0.196 0.000 2.357 288 H HA 0.225 4.780 4.556 -0.001 0.000 0.301 288 H C 1.836 177.258 175.328 0.156 0.000 1.082 288 H CA 1.319 57.467 56.048 0.168 0.000 1.342 288 H CB 0.036 29.909 29.762 0.185 0.000 1.389 288 H HN 0.610 nan 8.280 nan 0.000 0.511 289 A N 0.908 123.824 122.820 0.159 0.000 2.371 289 A HA 0.139 4.458 4.320 -0.001 0.000 0.257 289 A C 0.019 177.596 177.584 -0.010 0.000 1.089 289 A CA -0.441 51.641 52.037 0.076 0.000 0.794 289 A CB 0.164 19.262 19.000 0.164 0.000 1.029 289 A HN 0.646 nan 8.150 nan 0.000 0.488 290 E N 0.839 121.011 120.200 -0.047 0.000 2.415 290 E HA 0.002 4.351 4.350 -0.001 0.000 0.262 290 E C 0.572 177.132 176.600 -0.067 0.000 1.038 290 E CA -0.056 56.310 56.400 -0.056 0.000 0.921 290 E CB 0.660 30.324 29.700 -0.059 0.000 0.950 290 E HN 0.641 nan 8.360 nan 0.000 0.438 291 K N 1.559 121.910 120.400 -0.083 0.000 2.063 291 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 291 K C 1.896 178.417 176.600 -0.132 0.000 1.048 291 K CA 1.309 57.520 56.287 -0.128 0.000 0.928 291 K CB -0.214 32.222 32.500 -0.106 0.000 0.713 291 K HN 0.676 nan 8.250 nan 0.000 0.442 292 G N -0.207 108.533 108.800 -0.100 0.000 2.559 292 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.216 292 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.216 292 G C 1.094 175.938 174.900 -0.094 0.000 1.126 292 G CA 0.589 45.630 45.100 -0.099 0.000 0.778 292 G HN 0.160 nan 8.290 nan 0.000 0.543 293 S N -0.574 115.080 115.700 -0.077 0.000 2.629 293 S HA 0.262 4.731 4.470 -0.001 0.000 0.236 293 S C 0.797 175.394 174.600 -0.004 0.000 1.010 293 S CA -0.663 57.511 58.200 -0.043 0.000 0.981 293 S CB 0.585 63.770 63.200 -0.025 0.000 0.919 293 S HN 0.309 nan 8.310 nan 0.000 0.514 294 R N 2.401 122.863 120.500 -0.063 0.000 2.484 294 R HA 0.146 4.485 4.340 -0.001 0.000 0.293 294 R C 0.432 176.775 176.300 0.072 0.000 1.023 294 R CA 0.129 56.198 56.100 -0.052 0.000 1.037 294 R CB 0.373 30.393 30.300 -0.465 0.000 0.951 294 R HN 0.147 nan 8.270 nan 0.000 0.418 295 S N 2.635 118.464 115.700 0.215 0.000 2.564 295 S HA 0.081 4.550 4.470 -0.001 0.000 0.278 295 S C 1.286 176.060 174.600 0.291 0.000 1.333 295 S CA -0.597 57.743 58.200 0.233 0.000 1.048 295 S CB 0.548 63.892 63.200 0.240 0.000 0.900 295 S HN 0.566 nan 8.310 nan 0.000 0.505 296 L N 4.060 125.415 121.223 0.220 0.000 2.558 296 L HA 0.091 4.430 4.340 -0.001 0.000 0.225 296 L C 1.740 178.705 176.870 0.158 0.000 1.128 296 L CA 0.224 55.188 54.840 0.207 0.000 0.868 296 L CB -0.226 41.929 42.059 0.161 0.000 1.006 296 L HN 0.662 nan 8.230 nan 0.000 0.454 297 M N -1.061 118.628 119.600 0.148 0.000 2.638 297 M HA 0.168 4.647 4.480 -0.001 0.000 0.256 297 M C -0.239 176.021 176.300 -0.066 0.000 1.282 297 M CA 0.654 55.999 55.300 0.076 0.000 1.155 297 M CB -0.026 32.701 32.600 0.211 0.000 1.345 297 M HN 0.115 nan 8.290 nan 0.000 0.523 298 N N 0.158 118.887 118.700 0.049 0.000 2.519 298 N HA 0.385 5.124 4.740 -0.001 0.000 0.286 298 N C -1.235 174.335 175.510 0.100 0.000 1.079 298 N CA -0.199 52.870 53.050 0.031 0.000 0.878 298 N CB 2.735 41.270 38.487 0.080 0.000 1.375 298 N HN -0.222 nan 8.380 nan 0.000 0.514 299 V N 1.717 121.662 119.914 0.050 0.000 2.333 299 V HA 0.462 4.581 4.120 -0.001 0.000 0.274 299 V C 0.153 176.345 176.094 0.164 0.000 1.028 299 V CA -0.575 61.760 62.300 0.058 0.000 0.851 299 V CB 0.746 32.440 31.823 -0.215 0.000 1.000 299 V HN 0.777 nan 8.190 nan 0.000 0.456 300 T N 3.178 117.867 114.554 0.226 0.000 2.829 300 T HA 0.861 5.211 4.350 -0.001 0.000 0.282 300 T C -0.734 174.143 174.700 0.295 0.000 0.990 300 T CA -0.515 61.679 62.100 0.157 0.000 1.028 300 T CB 1.300 70.237 68.868 0.116 0.000 0.951 300 T HN 0.628 nan 8.240 nan 0.000 0.460 301 F N -0.528 119.444 119.950 0.037 0.000 2.713 301 F HA 0.692 5.218 4.527 -0.001 0.000 0.311 301 F C -1.474 174.336 175.800 0.017 0.000 1.141 301 F CA -1.273 56.754 58.000 0.044 0.000 0.939 301 F CB 1.309 40.311 39.000 0.003 0.000 1.325 301 F HN 0.511 nan 8.300 nan 0.000 0.453 302 N N 1.059 119.878 118.700 0.198 0.000 2.265 302 N HA 0.631 5.370 4.740 -0.001 0.000 0.300 302 N C -1.397 174.179 175.510 0.110 0.000 1.148 302 N CA -0.474 52.617 53.050 0.068 0.000 0.772 302 N CB 2.747 41.254 38.487 0.033 0.000 1.434 302 N HN 0.447 nan 8.380 nan 0.000 0.481 303 L N 1.133 122.338 121.223 -0.030 0.000 2.642 303 L HA 0.399 4.738 4.340 -0.001 0.000 0.229 303 L C 2.131 178.869 176.870 -0.220 0.000 1.179 303 L CA -0.104 54.593 54.840 -0.238 0.000 0.834 303 L CB 0.279 42.138 42.059 -0.333 0.000 1.515 303 L HN 0.414 nan 8.230 nan 0.000 0.512 304 R N -0.358 119.939 120.500 -0.337 0.000 2.235 304 R HA -0.013 4.326 4.340 -0.001 0.000 0.213 304 R C -0.496 175.732 176.300 -0.119 0.000 1.059 304 R CA 0.732 56.711 56.100 -0.201 0.000 0.997 304 R CB -0.293 29.876 30.300 -0.219 0.000 0.884 304 R HN 0.822 nan 8.270 nan 0.000 0.462 305 N N -2.343 116.291 118.700 -0.110 0.000 2.934 305 N HA -0.022 4.718 4.740 -0.001 0.000 0.253 305 N C -0.082 175.405 175.510 -0.038 0.000 1.466 305 N CA -0.726 52.290 53.050 -0.056 0.000 0.858 305 N CB 0.670 39.131 38.487 -0.043 0.000 1.459 305 N HN -0.306 nan 8.380 nan 0.000 0.532 306 E N -0.114 120.074 120.200 -0.019 0.000 2.152 306 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 306 E C 1.218 177.823 176.600 0.009 0.000 0.983 306 E CA 1.401 57.796 56.400 -0.008 0.000 0.818 306 E CB -0.019 29.677 29.700 -0.007 0.000 0.758 306 E HN 0.699 nan 8.360 nan 0.000 0.467 307 E N 0.048 120.258 120.200 0.016 0.000 2.058 307 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 307 E C 2.029 178.676 176.600 0.078 0.000 0.997 307 E CA 1.350 57.775 56.400 0.041 0.000 0.801 307 E CB -0.179 29.543 29.700 0.037 0.000 0.746 307 E HN 0.368 nan 8.360 nan 0.000 0.450 308 L N 0.658 121.923 121.223 0.071 0.000 2.046 308 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 308 L C 2.340 179.288 176.870 0.130 0.000 1.077 308 L CA 1.353 56.280 54.840 0.144 0.000 0.747 308 L CB -0.513 41.560 42.059 0.023 0.000 0.896 308 L HN 0.255 nan 8.230 nan 0.000 0.432 309 N N -0.620 118.107 118.700 0.045 0.000 2.061 309 N HA -0.263 4.477 4.740 -0.001 0.000 0.193 309 N C 1.849 177.403 175.510 0.073 0.000 1.030 309 N CA 1.400 54.478 53.050 0.046 0.000 0.856 309 N CB -0.046 38.439 38.487 -0.004 0.000 1.023 309 N HN 0.405 nan 8.380 nan 0.000 0.424 310 Q N 0.584 120.416 119.800 0.054 0.000 2.084 310 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 310 Q C 2.023 178.056 176.000 0.055 0.000 0.978 310 Q CA 1.238 57.065 55.803 0.041 0.000 0.844 310 Q CB -0.031 28.728 28.738 0.035 0.000 0.898 310 Q HN 0.464 nan 8.270 nan 0.000 0.426 311 Q N -0.287 119.586 119.800 0.122 0.000 2.079 311 Q HA -0.167 4.172 4.340 -0.001 0.000 0.200 311 Q C 1.874 177.906 176.000 0.054 0.000 0.974 311 Q CA 1.284 57.201 55.803 0.190 0.000 0.840 311 Q CB -0.210 28.758 28.738 0.384 0.000 0.898 311 Q HN 0.322 nan 8.270 nan 0.000 0.430 312 F N 1.311 121.060 119.950 -0.336 0.000 2.095 312 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 312 F C 1.741 177.320 175.800 -0.370 0.000 1.104 312 F CA 1.336 58.843 58.000 -0.822 0.000 1.232 312 F CB -0.165 38.411 39.000 -0.707 0.000 0.987 312 F HN -0.047 nan 8.300 nan 0.000 0.475 313 L N -0.126 120.940 121.223 -0.261 0.000 2.083 313 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 313 L C 2.768 179.503 176.870 -0.224 0.000 1.083 313 L CA 1.067 55.736 54.840 -0.285 0.000 0.752 313 L CB -1.127 40.876 42.059 -0.094 0.000 0.899 313 L HN 0.279 nan 8.230 nan 0.000 0.433 314 A N 0.047 122.791 122.820 -0.127 0.000 1.898 314 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 314 A C 2.300 179.844 177.584 -0.066 0.000 1.181 314 A CA 1.779 53.781 52.037 -0.059 0.000 0.620 314 A CB -0.327 18.673 19.000 0.001 0.000 0.819 314 A HN 0.210 nan 8.150 nan 0.000 0.442 315 K N 0.400 120.735 120.400 -0.108 0.000 2.057 315 K HA 0.018 4.338 4.320 -0.001 0.000 0.207 315 K C 1.990 178.519 176.600 -0.117 0.000 1.049 315 K CA 1.634 57.883 56.287 -0.063 0.000 0.931 315 K CB -0.633 31.870 32.500 0.005 0.000 0.714 315 K HN 0.305 nan 8.250 nan 0.000 0.440 316 A N 1.021 123.622 122.820 -0.365 0.000 1.883 316 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 316 A C 2.174 179.818 177.584 0.101 0.000 1.186 316 A CA 2.157 54.021 52.037 -0.289 0.000 0.624 316 A CB -0.641 17.971 19.000 -0.647 0.000 0.822 316 A HN 0.443 nan 8.150 nan 0.000 0.444 317 K N -0.363 120.043 120.400 0.011 0.000 2.057 317 K HA -0.187 4.132 4.320 -0.001 0.000 0.206 317 K C 2.110 178.764 176.600 0.090 0.000 1.050 317 K CA 1.523 57.854 56.287 0.074 0.000 0.935 317 K CB -0.189 32.325 32.500 0.023 0.000 0.715 317 K HN 0.619 nan 8.250 nan 0.000 0.439 318 E N 0.118 120.359 120.200 0.069 0.000 2.160 318 E HA -0.208 4.142 4.350 -0.001 0.000 0.195 318 E C 1.277 177.941 176.600 0.106 0.000 0.991 318 E CA 1.021 57.465 56.400 0.072 0.000 0.810 318 E CB 0.214 29.952 29.700 0.063 0.000 0.742 318 E HN 0.335 nan 8.360 nan 0.000 0.466 319 Q N -0.938 118.972 119.800 0.182 0.000 2.320 319 Q HA 0.090 4.429 4.340 -0.001 0.000 0.201 319 Q C 0.970 177.108 176.000 0.228 0.000 0.910 319 Q CA 0.752 56.708 55.803 0.255 0.000 0.946 319 Q CB 1.258 30.235 28.738 0.398 0.000 1.062 319 Q HN 0.504 nan 8.270 nan 0.000 0.503 320 G N 0.509 109.398 108.800 0.148 0.000 2.176 320 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.232 320 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.232 320 G C -0.178 174.719 174.900 -0.004 0.000 0.986 320 G CA -0.477 44.612 45.100 -0.018 0.000 0.643 320 G HN 0.254 nan 8.290 nan 0.000 0.522 321 F N 0.682 120.778 119.950 0.242 0.000 2.443 321 F HA 0.564 5.091 4.527 -0.001 0.000 0.353 321 F C 0.781 176.679 175.800 0.164 0.000 1.101 321 F CA -0.477 57.694 58.000 0.286 0.000 1.226 321 F CB 1.633 40.726 39.000 0.155 0.000 1.140 321 F HN -0.027 nan 8.300 nan 0.000 0.557 322 V N 2.106 122.224 119.914 0.340 0.000 2.495 322 V HA 0.647 4.767 4.120 -0.001 0.000 0.298 322 V C 0.479 176.724 176.094 0.252 0.000 1.031 322 V CA -0.328 62.100 62.300 0.213 0.000 0.871 322 V CB 1.003 32.900 31.823 0.123 0.000 0.988 322 V HN 0.990 nan 8.190 nan 0.000 0.432 323 G N 3.587 112.488 108.800 0.167 0.000 2.157 323 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.239 323 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.239 323 G C 0.522 175.494 174.900 0.119 0.000 0.982 323 G CA 0.312 45.502 45.100 0.151 0.000 0.650 323 G HN 0.624 nan 8.290 nan 0.000 0.527 324 L N 0.233 121.502 121.223 0.077 0.000 2.478 324 L HA 0.134 4.473 4.340 -0.001 0.000 0.223 324 L C 1.026 177.856 176.870 -0.066 0.000 1.140 324 L CA -0.063 54.765 54.840 -0.021 0.000 0.842 324 L CB -0.352 41.653 42.059 -0.091 0.000 0.953 324 L HN 0.166 nan 8.230 nan 0.000 0.452 325 N N 1.430 120.107 118.700 -0.039 0.000 2.454 325 N HA 0.057 4.796 4.740 -0.001 0.000 0.260 325 N C 0.533 176.004 175.510 -0.065 0.000 1.218 325 N CA 0.339 53.353 53.050 -0.061 0.000 0.904 325 N CB 0.617 39.078 38.487 -0.042 0.000 1.065 325 N HN 0.064 nan 8.380 nan 0.000 0.462 326 G N 0.605 109.344 108.800 -0.102 0.000 2.664 326 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.242 326 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.242 326 G C 0.070 174.948 174.900 -0.037 0.000 1.225 326 G CA -0.277 44.772 45.100 -0.086 0.000 0.849 326 G HN 0.670 nan 8.290 nan 0.000 0.581 327 H N 0.711 119.721 119.070 -0.099 0.000 3.038 327 H HA -0.043 4.512 4.556 -0.001 0.000 0.338 327 H C 1.896 177.167 175.328 -0.094 0.000 1.041 327 H CA 0.273 56.272 56.048 -0.081 0.000 1.394 327 H CB 0.640 30.335 29.762 -0.111 0.000 1.357 327 H HN 0.666 nan 8.280 nan 0.000 0.600 328 R N 2.772 122.976 120.500 -0.492 0.000 2.133 328 R HA -0.189 4.150 4.340 -0.001 0.000 0.247 328 R C 1.811 178.040 176.300 -0.118 0.000 1.151 328 R CA 2.079 58.007 56.100 -0.286 0.000 0.971 328 R CB -0.467 29.627 30.300 -0.344 0.000 0.866 328 R HN 0.698 nan 8.270 nan 0.000 0.447 329 S N -0.267 115.448 115.700 0.026 0.000 2.453 329 S HA -0.073 4.397 4.470 -0.001 0.000 0.231 329 S C 1.869 176.480 174.600 0.019 0.000 1.005 329 S CA 1.013 59.263 58.200 0.084 0.000 0.949 329 S CB 0.018 63.318 63.200 0.167 0.000 0.774 329 S HN 0.374 nan 8.310 nan 0.000 0.510 330 V N -3.502 116.395 119.914 -0.028 0.000 3.485 330 V HA 0.653 4.772 4.120 -0.001 0.000 0.280 330 V C 1.146 177.189 176.094 -0.085 0.000 1.495 330 V CA 0.030 62.276 62.300 -0.091 0.000 1.018 330 V CB -0.704 30.963 31.823 -0.261 0.000 0.818 330 V HN 0.833 nan 8.190 nan 0.000 0.436 331 G N 0.591 109.344 108.800 -0.078 0.000 2.598 331 G HA2 0.268 4.227 3.960 -0.001 0.000 0.244 331 G HA3 0.268 4.227 3.960 -0.001 0.000 0.244 331 G C 0.981 175.816 174.900 -0.108 0.000 1.302 331 G CA 0.246 45.298 45.100 -0.079 0.000 0.903 331 G HN 2.403 nan 8.290 nan 0.000 0.575 332 G N -2.130 106.608 108.800 -0.104 0.000 2.569 332 G HA2 0.117 4.076 3.960 -0.001 0.000 0.259 332 G HA3 0.117 4.076 3.960 -0.001 0.000 0.259 332 G C 0.431 175.193 174.900 -0.231 0.000 1.263 332 G CA 0.954 45.959 45.100 -0.157 0.000 0.928 332 G HN 2.335 nan 8.290 nan 0.000 0.572 333 C N -0.622 118.420 119.300 -0.429 0.000 2.707 333 C HA 0.933 5.393 4.460 -0.001 0.000 0.313 333 C C 0.368 175.035 174.990 -0.539 0.000 1.209 333 C CA -0.522 58.140 59.018 -0.594 0.000 1.635 333 C CB 1.801 28.824 27.740 -1.195 0.000 2.206 333 C HN 1.005 nan 8.230 nan 0.000 0.485 334 R N 1.158 121.463 120.500 -0.325 0.000 2.512 334 R HA 0.592 4.931 4.340 -0.001 0.000 0.291 334 R C -1.125 175.132 176.300 -0.073 0.000 1.097 334 R CA -0.077 55.934 56.100 -0.148 0.000 0.940 334 R CB 1.010 31.275 30.300 -0.058 0.000 1.198 334 R HN 0.950 nan 8.270 nan 0.000 0.429 335 A N 3.225 126.032 122.820 -0.022 0.000 2.294 335 A HA 0.397 4.716 4.320 -0.001 0.000 0.316 335 A C -0.514 177.119 177.584 0.081 0.000 1.359 335 A CA -0.386 51.637 52.037 -0.023 0.000 0.956 335 A CB 0.864 19.773 19.000 -0.151 0.000 1.155 335 A HN 0.651 nan 8.150 nan 0.000 0.544 336 S N 2.123 117.903 115.700 0.134 0.000 2.465 336 S HA 0.432 4.902 4.470 -0.001 0.000 0.279 336 S C 0.454 174.993 174.600 -0.101 0.000 1.201 336 S CA -0.291 57.819 58.200 -0.149 0.000 1.053 336 S CB 0.131 63.171 63.200 -0.267 0.000 0.953 336 S HN 0.758 nan 8.310 nan 0.000 0.488 337 I N 0.057 120.487 120.570 -0.233 0.000 2.998 337 I HA 0.409 4.578 4.170 -0.001 0.000 0.338 337 I C -0.623 175.469 176.117 -0.042 0.000 1.413 337 I CA -0.864 60.404 61.300 -0.053 0.000 0.880 337 I CB -0.270 37.773 38.000 0.072 0.000 2.051 337 I HN 0.423 nan 8.210 nan 0.000 0.561 338 Y N 0.779 121.134 120.300 0.091 0.000 2.379 338 Y HA 0.032 4.581 4.550 -0.001 0.000 0.354 338 Y C 1.804 177.756 175.900 0.088 0.000 1.269 338 Y CA -0.112 58.036 58.100 0.080 0.000 1.532 338 Y CB 0.107 38.599 38.460 0.054 0.000 1.371 338 Y HN 0.270 nan 8.280 nan 0.000 0.666 339 N N 0.668 119.547 118.700 0.297 0.000 2.069 339 N HA -0.251 4.489 4.740 -0.001 0.000 0.196 339 N C 1.540 177.245 175.510 0.325 0.000 1.024 339 N CA 1.824 55.047 53.050 0.288 0.000 0.869 339 N CB -0.641 38.047 38.487 0.335 0.000 1.035 339 N HN 0.711 nan 8.380 nan 0.000 0.434 340 A N 0.274 123.205 122.820 0.184 0.000 2.208 340 A HA 0.157 4.476 4.320 -0.001 0.000 0.209 340 A C 0.587 178.162 177.584 -0.015 0.000 1.161 340 A CA -0.130 51.896 52.037 -0.018 0.000 0.782 340 A CB 0.095 18.926 19.000 -0.282 0.000 0.816 340 A HN 0.034 nan 8.150 nan 0.000 0.477 341 V N 3.345 123.275 119.914 0.027 0.000 2.485 341 V HA 0.128 4.247 4.120 -0.001 0.000 0.287 341 V C -2.005 174.078 176.094 -0.019 0.000 1.022 341 V CA -1.197 61.066 62.300 -0.062 0.000 1.067 341 V CB 0.499 32.247 31.823 -0.125 0.000 0.967 341 V HN 0.331 nan 8.190 nan 0.000 0.479 342 P HA 0.192 nan 4.420 nan 0.000 0.274 342 P C 1.016 178.339 177.300 0.038 0.000 1.231 342 P CA -0.261 62.855 63.100 0.026 0.000 0.790 342 P CB 1.229 32.941 31.700 0.022 0.000 0.951 343 I N 1.487 122.096 120.570 0.064 0.000 2.361 343 I HA -0.254 3.916 4.170 -0.001 0.000 0.251 343 I C 1.480 177.638 176.117 0.069 0.000 1.133 343 I CA 1.839 63.179 61.300 0.067 0.000 1.413 343 I CB -0.193 37.846 38.000 0.065 0.000 1.073 343 I HN 0.315 nan 8.210 nan 0.000 0.424 344 D N 1.123 121.567 120.400 0.073 0.000 2.264 344 D HA -0.152 4.488 4.640 -0.001 0.000 0.208 344 D C 1.932 178.289 176.300 0.095 0.000 0.966 344 D CA 1.176 55.227 54.000 0.085 0.000 0.864 344 D CB -0.421 40.439 40.800 0.100 0.000 0.933 344 D HN 0.394 nan 8.370 nan 0.000 0.499 345 A N 0.214 123.096 122.820 0.104 0.000 1.930 345 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 345 A C 2.411 180.128 177.584 0.221 0.000 1.175 345 A CA 1.158 53.260 52.037 0.108 0.000 0.627 345 A CB -0.909 18.070 19.000 -0.035 0.000 0.815 345 A HN 0.442 nan 8.150 nan 0.000 0.443 346 C N -0.649 118.777 119.300 0.210 0.000 2.440 346 C HA -0.006 4.453 4.460 -0.001 0.000 0.278 346 C C 2.522 177.569 174.990 0.095 0.000 1.295 346 C CA 0.731 59.885 59.018 0.227 0.000 1.738 346 C CB -1.294 26.536 27.740 0.150 0.000 1.987 346 C HN 0.626 nan 8.230 nan 0.000 0.492 347 I N 1.690 122.295 120.570 0.058 0.000 2.226 347 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 347 I C 2.779 178.895 176.117 -0.002 0.000 1.100 347 I CA 1.699 63.013 61.300 0.023 0.000 1.374 347 I CB -0.580 37.439 38.000 0.032 0.000 1.057 347 I HN 0.283 nan 8.210 nan 0.000 0.413 348 A N 0.675 123.463 122.820 -0.053 0.000 1.902 348 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 348 A C 2.253 179.850 177.584 0.022 0.000 1.181 348 A CA 1.474 53.426 52.037 -0.141 0.000 0.623 348 A CB -0.773 17.735 19.000 -0.819 0.000 0.818 348 A HN 0.381 nan 8.150 nan 0.000 0.443 349 L N 0.170 121.437 121.223 0.072 0.000 2.046 349 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 349 L C 2.465 179.231 176.870 -0.174 0.000 1.077 349 L CA 2.506 57.265 54.840 -0.135 0.000 0.747 349 L CB -0.674 41.279 42.059 -0.177 0.000 0.896 349 L HN 0.515 nan 8.230 nan 0.000 0.432 350 R N -0.756 119.679 120.500 -0.108 0.000 2.083 350 R HA -0.198 4.142 4.340 -0.001 0.000 0.237 350 R C 2.071 178.333 176.300 -0.063 0.000 1.137 350 R CA 1.741 57.775 56.100 -0.110 0.000 0.951 350 R CB -0.242 30.016 30.300 -0.069 0.000 0.851 350 R HN 0.351 nan 8.270 nan 0.000 0.434 351 E N 0.785 120.971 120.200 -0.024 0.000 2.106 351 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 351 E C 1.937 178.557 176.600 0.034 0.000 0.984 351 E CA 0.922 57.330 56.400 0.013 0.000 0.806 351 E CB -0.376 29.344 29.700 0.032 0.000 0.750 351 E HN 0.335 nan 8.360 nan 0.000 0.458 352 L N 0.184 121.413 121.223 0.009 0.000 2.017 352 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 352 L C 2.278 179.231 176.870 0.138 0.000 1.073 352 L CA 1.675 56.526 54.840 0.018 0.000 0.745 352 L CB -0.325 41.580 42.059 -0.256 0.000 0.894 352 L HN 0.084 nan 8.230 nan 0.000 0.432 353 M N -1.025 118.615 119.600 0.066 0.000 2.132 353 M HA -0.197 4.282 4.480 -0.001 0.000 0.263 353 M C 2.234 178.664 176.300 0.217 0.000 1.065 353 M CA 1.878 57.250 55.300 0.119 0.000 1.122 353 M CB -0.377 31.997 32.600 -0.378 0.000 1.365 353 M HN 0.284 nan 8.290 nan 0.000 0.411 354 I N -0.254 120.367 120.570 0.086 0.000 2.202 354 I HA -0.309 3.860 4.170 -0.001 0.000 0.242 354 I C 2.703 178.846 176.117 0.043 0.000 1.091 354 I CA 1.441 62.772 61.300 0.051 0.000 1.368 354 I CB -0.493 37.514 38.000 0.012 0.000 1.058 354 I HN 0.423 nan 8.210 nan 0.000 0.410 355 Q N 0.634 120.484 119.800 0.083 0.000 2.079 355 Q HA -0.252 4.087 4.340 -0.001 0.000 0.200 355 Q C 2.304 178.357 176.000 0.089 0.000 0.974 355 Q CA 1.785 57.630 55.803 0.070 0.000 0.840 355 Q CB -0.146 28.647 28.738 0.091 0.000 0.898 355 Q HN 0.450 nan 8.270 nan 0.000 0.430 356 F N 1.468 121.464 119.950 0.077 0.000 2.134 356 F HA -0.168 4.358 4.527 -0.001 0.000 0.299 356 F C 2.335 178.091 175.800 -0.073 0.000 1.097 356 F CA 1.845 59.919 58.000 0.124 0.000 1.264 356 F CB -0.097 39.128 39.000 0.375 0.000 1.001 356 F HN -0.015 nan 8.300 nan 0.000 0.479 357 K N 0.483 120.755 120.400 -0.214 0.000 2.009 357 K HA -0.240 4.079 4.320 -0.001 0.000 0.210 357 K C 1.956 178.201 176.600 -0.592 0.000 1.049 357 K CA 2.168 57.871 56.287 -0.974 0.000 0.929 357 K CB -0.347 31.646 32.500 -0.845 0.000 0.714 357 K HN 0.367 nan 8.250 nan 0.000 0.440 358 E N -0.070 119.946 120.200 -0.306 0.000 2.204 358 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 358 E C 1.403 177.891 176.600 -0.187 0.000 0.990 358 E CA 0.855 57.132 56.400 -0.205 0.000 0.821 358 E CB 0.024 29.657 29.700 -0.113 0.000 0.750 358 E HN 0.349 nan 8.360 nan 0.000 0.477 359 N N 0.013 118.583 118.700 -0.216 0.000 2.299 359 N HA 0.090 4.829 4.740 -0.001 0.000 0.187 359 N C 0.131 175.498 175.510 -0.238 0.000 1.099 359 N CA 0.207 53.145 53.050 -0.187 0.000 0.867 359 N CB 0.354 38.751 38.487 -0.151 0.000 0.974 359 N HN 0.043 nan 8.380 nan 0.000 0.477 360 A N 0.000 122.628 122.820 -0.319 0.000 2.254 360 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 360 A CA 0.000 51.894 52.037 -0.239 0.000 0.836 360 A CB 0.000 18.921 19.000 -0.132 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486