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 2jkr_1_M DATA FIRST_RESID 1 DATA SEQUENCE MIGGLFIYNH KGEVLISRVY RDDIGRNAVD AFRVNVIHAR QQVRSPVTNI DATA SEQUENCE ARTSFFHVKR SNIWLAAVTK QNVNAAMVFE FLYKMCDVMA AYFGKISEEN DATA SEQUENCE IKNNFVLIYE LLDEILDFGY PQNSETGALK TFITQQGIKS QXXXXXXXXX DATA SEQUENCE XXXXXXXXIG WRREGIKYRR NELFLDVLES VNLLMSPQGQ VLSAHVSGRV DATA SEQUENCE VMKSYLSGMP ECKFGMNDKI VIXXXXXXXX XETSKSGKQS IAIDDCTFHQ DATA SEQUENCE CVRLSKFDSE RSISFIPPDG EFELMRYRTT KDIILPFRVI PLVREVGRTK DATA SEQUENCE LEVKVVIKSN FKPSLLAQKI EVRIPTPLNT SGVQVICMKG KAKYKASENA DATA SEQUENCE IVWKIKRMAG MKESQISAEI ELLPTNDKKK WARPPISMNF EVPFAPSGLK DATA SEQUENCE VRYLKVFEPK LNYSDHDVIK WVRYIGRSGI YETRC 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.137 176.300 -0.271 0.000 1.140 1 M CA 0.000 55.166 55.300 -0.223 0.000 0.988 1 M CB 0.000 32.432 32.600 -0.280 0.000 1.302 2 I N 2.181 122.532 120.570 -0.365 0.000 2.664 2 I HA 0.054 4.224 4.170 0.001 0.000 0.284 2 I C 1.055 176.980 176.117 -0.319 0.000 1.154 2 I CA 0.582 61.637 61.300 -0.408 0.000 1.402 2 I CB 0.317 37.958 38.000 -0.599 0.000 1.395 2 I HN 0.843 nan 8.210 nan 0.000 0.545 3 G N 5.002 113.667 108.800 -0.225 0.000 2.656 3 G HA2 0.303 4.264 3.960 0.001 0.000 0.211 3 G HA3 0.303 4.264 3.960 0.001 0.000 0.211 3 G C 0.553 175.404 174.900 -0.081 0.000 1.137 3 G CA 0.344 45.356 45.100 -0.147 0.000 0.802 3 G HN 0.740 nan 8.290 nan 0.000 0.527 4 G N -0.647 108.046 108.800 -0.179 0.000 2.696 4 G HA2 0.524 4.484 3.960 0.001 0.000 0.295 4 G HA3 0.524 4.484 3.960 0.001 0.000 0.295 4 G C -2.270 172.298 174.900 -0.552 0.000 1.398 4 G CA -0.457 44.393 45.100 -0.417 0.000 0.920 4 G HN 0.191 nan 8.290 nan 0.000 0.492 5 L N 1.011 121.785 121.223 -0.748 0.000 2.406 5 L HA 0.806 5.146 4.340 0.001 0.000 0.272 5 L C -1.716 174.785 176.870 -0.615 0.000 0.980 5 L CA -1.376 53.188 54.840 -0.460 0.000 0.831 5 L CB 1.210 43.247 42.059 -0.036 0.000 1.253 5 L HN 0.378 nan 8.230 nan 0.000 0.406 6 F N 5.361 125.321 119.950 0.017 0.000 2.529 6 F HA 0.619 5.146 4.527 0.001 0.000 0.320 6 F C -0.047 175.695 175.800 -0.098 0.000 1.118 6 F CA -0.908 57.033 58.000 -0.098 0.000 0.915 6 F CB 1.803 40.732 39.000 -0.119 0.000 1.161 6 F HN 0.148 nan 8.300 nan 0.000 0.445 7 I N 4.171 124.745 120.570 0.007 0.000 2.418 7 I HA 0.380 4.551 4.170 0.001 0.000 0.287 7 I C -1.303 174.814 176.117 0.001 0.000 1.008 7 I CA -0.872 60.480 61.300 0.087 0.000 1.104 7 I CB 1.487 39.545 38.000 0.098 0.000 1.264 7 I HN 0.448 nan 8.210 nan 0.000 0.438 8 Y N 3.975 124.456 120.300 0.302 0.000 2.549 8 Y HA 0.382 4.932 4.550 0.001 0.000 0.339 8 Y C 0.562 176.646 175.900 0.306 0.000 1.053 8 Y CA -1.258 57.007 58.100 0.276 0.000 1.105 8 Y CB 0.935 39.543 38.460 0.247 0.000 1.258 8 Y HN 0.561 nan 8.280 nan 0.000 0.478 9 N N -0.273 118.675 118.700 0.414 0.000 2.413 9 N HA 0.067 4.808 4.740 0.001 0.000 0.266 9 N C 0.783 176.525 175.510 0.387 0.000 1.238 9 N CA -0.196 53.066 53.050 0.352 0.000 0.972 9 N CB 0.745 39.398 38.487 0.276 0.000 1.210 9 N HN 0.990 nan 8.380 nan 0.000 0.547 10 H N -0.501 118.712 119.070 0.239 0.000 2.321 10 H HA -0.145 4.412 4.556 0.001 0.000 0.295 10 H C 1.339 176.808 175.328 0.235 0.000 1.102 10 H CA 1.541 57.730 56.048 0.235 0.000 1.266 10 H CB -0.103 29.735 29.762 0.125 0.000 1.363 10 H HN 0.531 nan 8.280 nan 0.000 0.492 11 K N 0.099 120.173 120.400 -0.543 0.000 2.281 11 K HA -0.046 4.274 4.320 0.001 0.000 0.203 11 K C 1.219 177.796 176.600 -0.038 0.000 1.046 11 K CA 0.767 56.865 56.287 -0.316 0.000 0.938 11 K CB -0.081 32.245 32.500 -0.290 0.000 0.737 11 K HN 0.736 nan 8.250 nan 0.000 0.458 12 G N 2.005 110.808 108.800 0.006 0.000 2.137 12 G HA2 -0.233 3.727 3.960 0.001 0.000 0.237 12 G HA3 -0.233 3.727 3.960 0.001 0.000 0.237 12 G C -0.577 174.453 174.900 0.216 0.000 1.002 12 G CA -0.099 44.992 45.100 -0.016 0.000 0.702 12 G HN 0.364 nan 8.290 nan 0.000 0.515 13 E N 0.009 120.337 120.200 0.213 0.000 2.313 13 E HA 0.425 4.776 4.350 0.001 0.000 0.276 13 E C 0.440 177.184 176.600 0.241 0.000 1.031 13 E CA -0.758 55.761 56.400 0.198 0.000 0.857 13 E CB 2.188 31.966 29.700 0.129 0.000 1.040 13 E HN 0.098 nan 8.360 nan 0.000 0.408 14 V N 4.672 124.671 119.914 0.143 0.000 2.521 14 V HA -0.037 4.083 4.120 0.001 0.000 0.286 14 V C 1.258 177.386 176.094 0.057 0.000 1.034 14 V CA 0.393 62.676 62.300 -0.029 0.000 1.045 14 V CB 0.360 32.120 31.823 -0.104 0.000 0.974 14 V HN 0.678 nan 8.190 nan 0.000 0.480 15 L N 5.080 126.341 121.223 0.064 0.000 2.349 15 L HA 0.375 4.715 4.340 0.001 0.000 0.200 15 L C 0.361 177.340 176.870 0.182 0.000 1.064 15 L CA 0.783 55.723 54.840 0.167 0.000 0.821 15 L CB 0.233 42.386 42.059 0.158 0.000 1.027 15 L HN 0.420 nan 8.230 nan 0.000 0.476 16 I N -0.714 119.900 120.570 0.073 0.000 2.647 16 I HA 0.275 4.445 4.170 0.001 0.000 0.295 16 I C -0.698 175.467 176.117 0.081 0.000 1.078 16 I CA -0.166 61.136 61.300 0.004 0.000 1.048 16 I CB 2.187 40.073 38.000 -0.190 0.000 1.239 16 I HN -0.111 nan 8.210 nan 0.000 0.421 17 S N 5.987 121.810 115.700 0.206 0.000 2.776 17 S HA 0.508 4.978 4.470 0.001 0.000 0.284 17 S C -1.132 173.616 174.600 0.245 0.000 1.160 17 S CA -0.617 57.767 58.200 0.307 0.000 1.051 17 S CB 1.047 64.447 63.200 0.333 0.000 1.037 17 S HN 0.534 nan 8.310 nan 0.000 0.485 18 R N 3.650 124.149 120.500 -0.000 0.000 2.451 18 R HA 0.464 4.804 4.340 0.001 0.000 0.307 18 R C -1.342 174.728 176.300 -0.383 0.000 0.965 18 R CA -0.448 55.551 56.100 -0.169 0.000 0.865 18 R CB 1.546 31.752 30.300 -0.156 0.000 1.174 18 R HN 0.543 nan 8.270 nan 0.000 0.455 19 V N 4.543 124.249 119.914 -0.347 0.000 2.370 19 V HA 0.344 4.464 4.120 0.001 0.000 0.283 19 V C 0.094 175.955 176.094 -0.388 0.000 1.023 19 V CA -0.542 61.601 62.300 -0.263 0.000 0.857 19 V CB 1.234 33.014 31.823 -0.072 0.000 0.985 19 V HN 0.700 nan 8.190 nan 0.000 0.443 20 Y N 2.790 122.999 120.300 -0.152 0.000 2.467 20 Y HA 0.494 5.045 4.550 0.001 0.000 0.250 20 Y C 0.974 176.721 175.900 -0.254 0.000 1.155 20 Y CA -0.374 57.617 58.100 -0.182 0.000 1.249 20 Y CB 0.827 39.139 38.460 -0.247 0.000 1.146 20 Y HN 0.571 nan 8.280 nan 0.000 0.524 21 R N -0.277 120.170 120.500 -0.088 0.000 2.566 21 R HA 0.244 4.585 4.340 0.001 0.000 0.271 21 R C -0.163 176.113 176.300 -0.039 0.000 1.071 21 R CA -0.296 55.735 56.100 -0.116 0.000 0.915 21 R CB 0.766 30.947 30.300 -0.199 0.000 1.228 21 R HN -0.159 nan 8.270 nan 0.000 0.449 22 D N 1.387 121.784 120.400 -0.004 0.000 2.221 22 D HA -0.149 4.491 4.640 0.001 0.000 0.204 22 D C 0.421 176.727 176.300 0.010 0.000 0.982 22 D CA 1.437 55.443 54.000 0.011 0.000 0.857 22 D CB 0.257 41.072 40.800 0.024 0.000 0.934 22 D HN 0.572 nan 8.370 nan 0.000 0.475 23 D N 0.292 120.692 120.400 -0.001 0.000 2.220 23 D HA -0.184 4.456 4.640 0.001 0.000 0.198 23 D C 1.871 178.181 176.300 0.017 0.000 1.001 23 D CA 0.552 54.554 54.000 0.002 0.000 0.875 23 D CB -0.058 40.732 40.800 -0.016 0.000 0.921 23 D HN 0.262 nan 8.370 nan 0.000 0.454 24 I N 0.417 121.003 120.570 0.027 0.000 2.623 24 I HA 0.104 4.274 4.170 0.001 0.000 0.214 24 I C 1.918 178.087 176.117 0.086 0.000 1.055 24 I CA 1.522 62.864 61.300 0.069 0.000 1.386 24 I CB -1.579 36.489 38.000 0.113 0.000 1.217 24 I HN 0.268 nan 8.210 nan 0.000 0.405 25 G N 0.145 109.006 108.800 0.101 0.000 2.760 25 G HA2 -0.298 3.662 3.960 0.001 0.000 0.246 25 G HA3 -0.298 3.662 3.960 0.001 0.000 0.246 25 G C 0.588 175.530 174.900 0.071 0.000 1.359 25 G CA 0.352 45.498 45.100 0.077 0.000 0.861 25 G HN 0.498 nan 8.290 nan 0.000 0.541 26 R N 0.724 121.248 120.500 0.041 0.000 2.303 26 R HA -0.044 4.297 4.340 0.001 0.000 0.225 26 R C 2.202 178.519 176.300 0.028 0.000 1.114 26 R CA 2.150 58.260 56.100 0.018 0.000 1.007 26 R CB -0.463 29.844 30.300 0.013 0.000 0.861 26 R HN 0.525 nan 8.270 nan 0.000 0.471 27 N N 1.073 119.806 118.700 0.055 0.000 2.014 27 N HA -0.140 4.600 4.740 0.001 0.000 0.194 27 N C 0.105 175.695 175.510 0.134 0.000 1.083 27 N CA 1.733 54.833 53.050 0.082 0.000 0.870 27 N CB -0.956 37.586 38.487 0.090 0.000 1.061 27 N HN 0.275 nan 8.380 nan 0.000 0.427 28 A N 0.581 123.526 122.820 0.208 0.000 2.639 28 A HA 0.365 4.685 4.320 0.001 0.000 0.295 28 A C 0.858 178.607 177.584 0.275 0.000 1.443 28 A CA 0.291 52.586 52.037 0.430 0.000 1.117 28 A CB -0.307 18.872 19.000 0.298 0.000 1.098 28 A HN 0.377 nan 8.150 nan 0.000 0.552 29 V N 0.981 120.994 119.914 0.166 0.000 3.993 29 V HA -0.045 4.076 4.120 0.001 0.000 0.190 29 V C 1.275 177.404 176.094 0.057 0.000 1.550 29 V CA 1.212 63.466 62.300 -0.076 0.000 0.877 29 V CB -0.822 30.705 31.823 -0.493 0.000 0.951 29 V HN 0.646 nan 8.190 nan 0.000 0.548 30 D N 1.183 121.593 120.400 0.016 0.000 2.149 30 D HA 0.094 4.734 4.640 0.001 0.000 0.201 30 D C 2.000 178.270 176.300 -0.050 0.000 0.972 30 D CA 1.934 55.933 54.000 -0.003 0.000 0.835 30 D CB 0.260 41.055 40.800 -0.008 0.000 0.966 30 D HN 0.691 nan 8.370 nan 0.000 0.476 31 A N 0.013 122.828 122.820 -0.009 0.000 1.873 31 A HA -0.201 4.119 4.320 0.001 0.000 0.218 31 A C 2.242 179.630 177.584 -0.326 0.000 1.193 31 A CA 1.584 53.572 52.037 -0.082 0.000 0.629 31 A CB -1.308 17.752 19.000 0.101 0.000 0.826 31 A HN 0.412 nan 8.150 nan 0.000 0.447 32 F N 0.307 119.915 119.950 -0.570 0.000 2.186 32 F HA -0.096 4.432 4.527 0.001 0.000 0.299 32 F C 2.338 177.755 175.800 -0.637 0.000 1.090 32 F CA 1.808 59.338 58.000 -0.783 0.000 1.307 32 F CB -0.254 38.443 39.000 -0.504 0.000 1.019 32 F HN 0.197 nan 8.300 nan 0.000 0.489 33 R N 0.026 120.230 120.500 -0.493 0.000 2.088 33 R HA -0.170 4.171 4.340 0.001 0.000 0.232 33 R C 1.944 177.922 176.300 -0.536 0.000 1.136 33 R CA 2.087 57.813 56.100 -0.624 0.000 0.926 33 R CB -1.030 29.135 30.300 -0.226 0.000 0.837 33 R HN 0.281 nan 8.270 nan 0.000 0.429 34 V N 1.426 121.167 119.914 -0.288 0.000 3.646 34 V HA 0.037 4.158 4.120 0.001 0.000 0.277 34 V C 0.708 176.655 176.094 -0.245 0.000 1.274 34 V CA 0.830 63.033 62.300 -0.162 0.000 1.164 34 V CB -0.237 31.521 31.823 -0.107 0.000 0.926 34 V HN 0.379 nan 8.190 nan 0.000 0.442 35 N N -1.749 116.704 118.700 -0.412 0.000 2.325 35 N HA 0.135 4.875 4.740 0.001 0.000 0.220 35 N C 1.216 176.439 175.510 -0.478 0.000 1.176 35 N CA 0.841 53.666 53.050 -0.376 0.000 0.861 35 N CB 1.670 39.955 38.487 -0.337 0.000 1.230 35 N HN 0.350 nan 8.380 nan 0.000 0.479 36 V N 1.168 120.599 119.914 -0.805 0.000 2.743 36 V HA 0.192 4.312 4.120 0.001 0.000 0.237 36 V C 2.170 177.633 176.094 -1.051 0.000 1.113 36 V CA 0.344 62.094 62.300 -0.917 0.000 1.141 36 V CB 0.310 31.341 31.823 -1.320 0.000 0.873 36 V HN 0.047 nan 8.190 nan 0.000 0.486 37 I N 0.049 119.727 120.570 -1.487 0.000 2.202 37 I HA -0.151 4.019 4.170 0.001 0.000 0.242 37 I C 1.498 177.077 176.117 -0.897 0.000 1.091 37 I CA 1.351 61.728 61.300 -1.539 0.000 1.368 37 I CB -0.298 36.618 38.000 -1.806 0.000 1.058 37 I HN 0.392 nan 8.210 nan 0.000 0.410 38 H N 1.337 120.101 119.070 -0.508 0.000 2.591 38 H HA 0.443 5.000 4.556 0.001 0.000 0.302 38 H C 0.425 175.607 175.328 -0.243 0.000 1.163 38 H CA -0.289 55.584 56.048 -0.292 0.000 1.049 38 H CB -0.410 29.205 29.762 -0.245 0.000 1.543 38 H HN 0.176 nan 8.280 nan 0.000 0.523 39 A N 0.695 123.396 122.820 -0.198 0.000 2.406 39 A HA 0.291 4.612 4.320 0.001 0.000 0.243 39 A C 1.032 178.576 177.584 -0.066 0.000 1.082 39 A CA -0.005 51.946 52.037 -0.143 0.000 0.786 39 A CB 1.002 19.905 19.000 -0.161 0.000 1.029 39 A HN 0.503 nan 8.150 nan 0.000 0.495 40 R N -0.673 119.792 120.500 -0.059 0.000 2.242 40 R HA 0.127 4.467 4.340 0.001 0.000 0.138 40 R C 1.874 178.145 176.300 -0.049 0.000 2.004 40 R CA 0.115 56.194 56.100 -0.035 0.000 1.618 40 R CB -0.250 30.031 30.300 -0.032 0.000 1.371 40 R HN 0.824 nan 8.270 nan 0.000 0.480 41 Q N 0.862 120.619 119.800 -0.072 0.000 2.378 41 Q HA -0.035 4.305 4.340 0.001 0.000 0.205 41 Q C 0.163 176.114 176.000 -0.081 0.000 0.954 41 Q CA 0.485 56.229 55.803 -0.098 0.000 0.901 41 Q CB 0.314 28.977 28.738 -0.126 0.000 0.981 41 Q HN 0.061 nan 8.270 nan 0.000 0.483 42 Q N 1.315 121.073 119.800 -0.070 0.000 2.304 42 Q HA 0.122 4.462 4.340 0.001 0.000 0.260 42 Q C -0.890 175.086 176.000 -0.040 0.000 0.965 42 Q CA -0.242 55.526 55.803 -0.058 0.000 0.898 42 Q CB 1.067 29.765 28.738 -0.068 0.000 1.196 42 Q HN 0.060 nan 8.270 nan 0.000 0.402 43 V N 3.061 122.960 119.914 -0.024 0.000 2.427 43 V HA 0.433 4.553 4.120 0.001 0.000 0.268 43 V C 0.049 176.155 176.094 0.021 0.000 1.046 43 V CA -0.722 61.578 62.300 -0.000 0.000 0.970 43 V CB 0.172 31.997 31.823 0.004 0.000 1.001 43 V HN 0.756 nan 8.190 nan 0.000 0.476 44 R N 3.406 123.933 120.500 0.045 0.000 2.734 44 R HA 0.548 4.888 4.340 0.001 0.000 0.266 44 R C 0.185 176.561 176.300 0.127 0.000 1.044 44 R CA 0.035 56.192 56.100 0.095 0.000 1.128 44 R CB 0.334 30.724 30.300 0.151 0.000 1.010 44 R HN 0.797 nan 8.270 nan 0.000 0.461 45 S N 0.816 116.618 115.700 0.170 0.000 2.627 45 S HA 0.302 4.772 4.470 0.001 0.000 0.283 45 S C -1.987 172.706 174.600 0.154 0.000 1.127 45 S CA -1.263 57.014 58.200 0.130 0.000 0.863 45 S CB 2.080 65.329 63.200 0.081 0.000 1.121 45 S HN 0.414 nan 8.310 nan 0.000 0.479 46 P HA -0.052 nan 4.420 nan 0.000 0.215 46 P C 0.194 177.570 177.300 0.127 0.000 1.157 46 P CA 0.832 63.896 63.100 -0.059 0.000 0.868 46 P CB 0.165 31.799 31.700 -0.109 0.000 0.788 47 V N -0.737 119.255 119.914 0.130 0.000 2.495 47 V HA 0.622 4.742 4.120 0.001 0.000 0.298 47 V C -0.958 175.154 176.094 0.030 0.000 1.031 47 V CA -0.404 61.879 62.300 -0.028 0.000 0.871 47 V CB 1.653 33.246 31.823 -0.382 0.000 0.988 47 V HN 0.131 nan 8.190 nan 0.000 0.432 48 T N 3.263 117.874 114.554 0.095 0.000 2.886 48 T HA 0.496 4.847 4.350 0.001 0.000 0.292 48 T C -0.776 174.021 174.700 0.162 0.000 1.012 48 T CA -0.686 61.486 62.100 0.120 0.000 0.982 48 T CB 1.545 70.496 68.868 0.140 0.000 1.018 48 T HN 0.741 nan 8.240 nan 0.000 0.451 49 N N 2.031 120.798 118.700 0.112 0.000 2.399 49 N HA 0.511 5.251 4.740 0.001 0.000 0.295 49 N C -1.220 174.381 175.510 0.151 0.000 1.048 49 N CA -0.678 52.460 53.050 0.145 0.000 0.886 49 N CB 1.035 39.564 38.487 0.070 0.000 1.185 49 N HN 0.722 nan 8.380 nan 0.000 0.487 50 I N 2.456 123.169 120.570 0.237 0.000 2.560 50 I HA 0.275 4.445 4.170 0.001 0.000 0.278 50 I C -0.021 176.206 176.117 0.185 0.000 1.089 50 I CA -0.551 60.857 61.300 0.179 0.000 1.086 50 I CB 1.379 39.474 38.000 0.158 0.000 1.202 50 I HN 0.662 nan 8.210 nan 0.000 0.471 51 A N 4.521 127.404 122.820 0.105 0.000 2.971 51 A HA -0.176 4.144 4.320 0.001 0.000 0.283 51 A C 0.962 178.592 177.584 0.078 0.000 1.410 51 A CA 0.538 52.625 52.037 0.084 0.000 0.735 51 A CB -1.514 17.540 19.000 0.090 0.000 1.056 51 A HN 0.953 nan 8.150 nan 0.000 0.465 52 R N -1.799 118.737 120.500 0.061 0.000 3.484 52 R HA -0.200 4.140 4.340 0.001 0.000 0.260 52 R C -0.178 176.145 176.300 0.038 0.000 1.053 52 R CA 1.651 57.777 56.100 0.043 0.000 0.703 52 R CB -1.889 28.428 30.300 0.029 0.000 1.089 52 R HN 1.058 nan 8.270 nan 0.000 0.459 53 T N -0.587 114.004 114.554 0.062 0.000 2.965 53 T HA 0.331 4.681 4.350 0.001 0.000 0.306 53 T C -0.383 174.310 174.700 -0.012 0.000 0.991 53 T CA -0.686 61.413 62.100 -0.001 0.000 1.001 53 T CB 1.889 70.769 68.868 0.020 0.000 0.984 53 T HN 0.021 nan 8.240 nan 0.000 0.446 54 S N 2.435 118.077 115.700 -0.096 0.000 2.565 54 S HA 0.639 5.109 4.470 0.001 0.000 0.274 54 S C -0.735 173.731 174.600 -0.223 0.000 1.309 54 S CA -0.519 57.638 58.200 -0.071 0.000 1.043 54 S CB 0.212 63.369 63.200 -0.072 0.000 0.939 54 S HN 0.524 nan 8.310 nan 0.000 0.504 55 F N 2.247 122.189 119.950 -0.015 0.000 2.496 55 F HA 0.461 4.989 4.527 0.001 0.000 0.341 55 F C -0.692 175.120 175.800 0.019 0.000 1.134 55 F CA -0.801 57.261 58.000 0.102 0.000 0.968 55 F CB 0.712 39.870 39.000 0.264 0.000 1.205 55 F HN 0.402 nan 8.300 nan 0.000 0.436 56 F N 3.602 123.638 119.950 0.143 0.000 2.394 56 F HA 0.459 4.987 4.527 0.001 0.000 0.340 56 F C 0.571 176.515 175.800 0.240 0.000 1.105 56 F CA -0.585 57.454 58.000 0.065 0.000 1.124 56 F CB 0.781 39.544 39.000 -0.395 0.000 1.145 56 F HN 0.472 nan 8.300 nan 0.000 0.505 57 H N 0.357 119.757 119.070 0.549 0.000 3.037 57 H HA 0.777 5.334 4.556 0.001 0.000 0.355 57 H C -1.932 173.705 175.328 0.516 0.000 1.263 57 H CA -1.226 55.107 56.048 0.474 0.000 1.129 57 H CB 1.376 31.466 29.762 0.546 0.000 1.861 57 H HN 0.626 nan 8.280 nan 0.000 0.546 58 V N -0.435 119.791 119.914 0.521 0.000 3.012 58 V HA 0.549 4.669 4.120 0.001 0.000 0.307 58 V C -1.167 175.122 176.094 0.325 0.000 1.166 58 V CA -1.031 61.475 62.300 0.344 0.000 0.974 58 V CB 2.320 34.293 31.823 0.251 0.000 1.040 58 V HN 0.749 nan 8.190 nan 0.000 0.428 59 K N 2.298 122.781 120.400 0.139 0.000 2.130 59 K HA 0.585 4.905 4.320 0.001 0.000 0.268 59 K C -0.132 176.450 176.600 -0.030 0.000 0.983 59 K CA -0.653 55.584 56.287 -0.083 0.000 0.893 59 K CB 2.449 34.730 32.500 -0.365 0.000 1.066 59 K HN 0.796 nan 8.250 nan 0.000 0.450 60 R N 0.559 121.040 120.500 -0.030 0.000 2.125 60 R HA 0.196 4.536 4.340 0.001 0.000 0.195 60 R C 1.048 177.319 176.300 -0.049 0.000 1.138 60 R CA 1.018 57.113 56.100 -0.009 0.000 1.123 60 R CB 0.017 30.338 30.300 0.035 0.000 1.049 60 R HN 0.554 nan 8.270 nan 0.000 0.503 61 S N -0.135 115.534 115.700 -0.052 0.000 4.311 61 S HA 0.223 4.693 4.470 0.001 0.000 0.200 61 S C 0.338 174.855 174.600 -0.138 0.000 1.007 61 S CA -0.338 57.819 58.200 -0.072 0.000 1.754 61 S CB -0.027 63.159 63.200 -0.024 0.000 0.728 61 S HN 0.199 nan 8.310 nan 0.000 0.760 62 N N 0.905 119.543 118.700 -0.103 0.000 2.313 62 N HA 0.319 5.059 4.740 0.001 0.000 0.207 62 N C -1.119 174.360 175.510 -0.051 0.000 1.141 62 N CA 0.166 53.144 53.050 -0.119 0.000 0.830 62 N CB -0.244 38.195 38.487 -0.081 0.000 1.008 62 N HN 0.180 nan 8.380 nan 0.000 0.481 63 I N 0.305 120.850 120.570 -0.043 0.000 2.354 63 I HA 0.247 4.418 4.170 0.001 0.000 0.292 63 I C -0.395 175.758 176.117 0.060 0.000 0.989 63 I CA -0.825 60.527 61.300 0.086 0.000 1.188 63 I CB 0.702 38.784 38.000 0.137 0.000 1.342 63 I HN -0.014 nan 8.210 nan 0.000 0.457 64 W N 7.943 129.386 121.300 0.239 0.000 2.351 64 W HA 0.640 5.300 4.660 0.001 0.000 0.311 64 W C -0.596 176.152 176.519 0.383 0.000 1.168 64 W CA -0.600 56.933 57.345 0.314 0.000 1.200 64 W CB 0.739 30.401 29.460 0.336 0.000 1.221 64 W HN 0.228 nan 8.180 nan 0.000 0.519 65 L N 1.590 123.153 121.223 0.567 0.000 2.438 65 L HA 0.997 5.337 4.340 0.001 0.000 0.270 65 L C -0.697 176.387 176.870 0.357 0.000 0.972 65 L CA -1.249 53.842 54.840 0.417 0.000 0.831 65 L CB 1.599 43.815 42.059 0.261 0.000 1.273 65 L HN 0.427 nan 8.230 nan 0.000 0.405 66 A N 2.571 125.548 122.820 0.261 0.000 2.371 66 A HA 0.931 5.252 4.320 0.001 0.000 0.311 66 A C -0.353 177.295 177.584 0.105 0.000 1.068 66 A CA -0.293 51.821 52.037 0.128 0.000 0.744 66 A CB 1.784 20.562 19.000 -0.370 0.000 1.239 66 A HN 1.102 nan 8.150 nan 0.000 0.435 67 A N 1.851 124.731 122.820 0.100 0.000 2.274 67 A HA 0.647 4.967 4.320 0.001 0.000 0.309 67 A C -0.405 177.189 177.584 0.017 0.000 1.226 67 A CA -0.365 51.663 52.037 -0.016 0.000 0.853 67 A CB 0.480 19.405 19.000 -0.124 0.000 1.146 67 A HN 1.100 nan 8.150 nan 0.000 0.518 68 V N 1.953 121.803 119.914 -0.106 0.000 2.483 68 V HA 0.734 4.854 4.120 0.001 0.000 0.295 68 V C 0.450 176.442 176.094 -0.171 0.000 1.035 68 V CA -0.256 61.929 62.300 -0.191 0.000 0.896 68 V CB 1.636 33.354 31.823 -0.175 0.000 0.986 68 V HN 0.994 nan 8.190 nan 0.000 0.447 69 T N 2.884 117.351 114.554 -0.145 0.000 2.903 69 T HA 0.441 4.792 4.350 0.001 0.000 0.299 69 T C 0.113 174.754 174.700 -0.099 0.000 1.093 69 T CA -0.530 61.502 62.100 -0.113 0.000 1.002 69 T CB 1.946 70.774 68.868 -0.067 0.000 1.127 69 T HN 0.734 nan 8.240 nan 0.000 0.488 70 K N 1.199 121.552 120.400 -0.080 0.000 2.374 70 K HA 0.308 4.629 4.320 0.001 0.000 0.202 70 K C 0.206 176.786 176.600 -0.033 0.000 1.040 70 K CA -0.030 56.225 56.287 -0.052 0.000 1.085 70 K CB 0.456 32.931 32.500 -0.041 0.000 0.873 70 K HN 0.483 nan 8.250 nan 0.000 0.539 71 Q N -0.210 119.566 119.800 -0.040 0.000 2.194 71 Q HA 0.182 4.523 4.340 0.001 0.000 0.245 71 Q C -0.476 175.517 176.000 -0.012 0.000 0.993 71 Q CA -0.527 55.257 55.803 -0.031 0.000 0.930 71 Q CB 0.898 29.605 28.738 -0.052 0.000 1.238 71 Q HN 0.046 nan 8.270 nan 0.000 0.486 72 N N 1.179 119.873 118.700 -0.011 0.000 3.245 72 N HA 0.114 4.854 4.740 0.001 0.000 0.296 72 N C -0.534 174.969 175.510 -0.012 0.000 1.254 72 N CA -0.313 52.738 53.050 0.002 0.000 1.190 72 N CB 0.212 38.700 38.487 0.001 0.000 1.460 72 N HN 0.420 nan 8.380 nan 0.000 0.538 73 V N 0.548 120.452 119.914 -0.017 0.000 3.096 73 V HA 0.113 4.233 4.120 0.001 0.000 0.306 73 V C 0.800 176.862 176.094 -0.054 0.000 1.088 73 V CA -0.885 61.367 62.300 -0.079 0.000 1.129 73 V CB 0.853 32.573 31.823 -0.172 0.000 1.014 73 V HN 0.440 nan 8.190 nan 0.000 0.486 74 N N 2.362 121.001 118.700 -0.101 0.000 2.434 74 N HA 0.096 4.837 4.740 0.001 0.000 0.268 74 N C 0.955 176.411 175.510 -0.090 0.000 1.256 74 N CA 0.710 53.717 53.050 -0.072 0.000 0.914 74 N CB 1.549 39.981 38.487 -0.091 0.000 1.088 74 N HN 0.988 nan 8.380 nan 0.000 0.478 75 A N 4.687 127.525 122.820 0.029 0.000 1.897 75 A HA -0.007 4.314 4.320 0.001 0.000 0.215 75 A C 2.151 179.768 177.584 0.056 0.000 1.181 75 A CA 1.454 53.569 52.037 0.129 0.000 0.620 75 A CB -0.766 18.435 19.000 0.335 0.000 0.821 75 A HN 0.769 nan 8.150 nan 0.000 0.443 76 A N -0.410 122.478 122.820 0.114 0.000 1.917 76 A HA -0.237 4.084 4.320 0.001 0.000 0.219 76 A C 2.266 179.883 177.584 0.054 0.000 1.182 76 A CA 2.045 54.177 52.037 0.158 0.000 0.633 76 A CB -0.612 18.460 19.000 0.120 0.000 0.819 76 A HN 0.587 nan 8.150 nan 0.000 0.448 77 M N -0.422 119.144 119.600 -0.056 0.000 2.065 77 M HA -0.162 4.318 4.480 0.001 0.000 0.259 77 M C 2.043 178.222 176.300 -0.201 0.000 1.069 77 M CA 2.129 57.363 55.300 -0.110 0.000 1.110 77 M CB -0.319 32.187 32.600 -0.157 0.000 1.328 77 M HN 0.256 nan 8.290 nan 0.000 0.405 78 V N 0.563 120.204 119.914 -0.455 0.000 2.392 78 V HA -0.310 3.811 4.120 0.001 0.000 0.249 78 V C 2.039 177.854 176.094 -0.466 0.000 1.059 78 V CA 2.052 63.956 62.300 -0.660 0.000 1.051 78 V CB -0.904 30.052 31.823 -1.446 0.000 0.658 78 V HN 0.430 nan 8.190 nan 0.000 0.455 79 F N -0.301 119.495 119.950 -0.256 0.000 2.128 79 F HA -0.099 4.428 4.527 0.001 0.000 0.295 79 F C 2.620 178.071 175.800 -0.581 0.000 1.100 79 F CA 1.179 58.906 58.000 -0.455 0.000 1.260 79 F CB -0.398 38.371 39.000 -0.384 0.000 1.009 79 F HN 0.060 nan 8.300 nan 0.000 0.476 80 E N 0.289 120.474 120.200 -0.024 0.000 2.147 80 E HA -0.279 4.071 4.350 0.001 0.000 0.199 80 E C 1.963 178.593 176.600 0.049 0.000 1.005 80 E CA 1.584 58.049 56.400 0.108 0.000 0.810 80 E CB -0.816 28.954 29.700 0.117 0.000 0.736 80 E HN 0.501 nan 8.360 nan 0.000 0.460 81 F N 0.892 120.758 119.950 -0.139 0.000 2.128 81 F HA -0.076 4.452 4.527 0.001 0.000 0.295 81 F C 2.216 177.940 175.800 -0.126 0.000 1.100 81 F CA 0.853 58.772 58.000 -0.135 0.000 1.260 81 F CB -0.317 38.566 39.000 -0.195 0.000 1.009 81 F HN -0.102 nan 8.300 nan 0.000 0.476 82 L N -0.531 120.574 121.223 -0.197 0.000 2.042 82 L HA -0.284 4.057 4.340 0.001 0.000 0.210 82 L C 2.468 179.213 176.870 -0.207 0.000 1.076 82 L CA 1.339 56.027 54.840 -0.253 0.000 0.749 82 L CB -0.922 41.090 42.059 -0.079 0.000 0.893 82 L HN 0.209 nan 8.230 nan 0.000 0.432 83 Y N -0.031 120.241 120.300 -0.048 0.000 2.114 83 Y HA -0.293 4.258 4.550 0.001 0.000 0.284 83 Y C 2.631 178.453 175.900 -0.130 0.000 1.143 83 Y CA 1.250 59.317 58.100 -0.056 0.000 1.135 83 Y CB -0.929 37.524 38.460 -0.011 0.000 0.980 83 Y HN 0.088 nan 8.280 nan 0.000 0.499 84 K N 0.669 121.056 120.400 -0.021 0.000 2.044 84 K HA -0.279 4.041 4.320 0.001 0.000 0.210 84 K C 2.223 178.692 176.600 -0.219 0.000 1.049 84 K CA 2.203 58.421 56.287 -0.116 0.000 0.927 84 K CB -0.380 32.040 32.500 -0.134 0.000 0.713 84 K HN 0.431 nan 8.250 nan 0.000 0.443 85 M N -0.183 119.165 119.600 -0.420 0.000 2.358 85 M HA -0.153 4.328 4.480 0.001 0.000 0.264 85 M C 1.646 177.818 176.300 -0.214 0.000 1.064 85 M CA 1.642 56.700 55.300 -0.402 0.000 1.093 85 M CB -0.171 32.051 32.600 -0.630 0.000 1.401 85 M HN 0.193 nan 8.290 nan 0.000 0.440 86 C N 0.887 120.106 119.300 -0.136 0.000 2.492 86 C HA 0.001 4.461 4.460 0.001 0.000 0.279 86 C C 2.144 177.078 174.990 -0.093 0.000 1.335 86 C CA 0.371 59.343 59.018 -0.078 0.000 1.734 86 C CB -0.882 26.858 27.740 -0.001 0.000 2.027 86 C HN 0.586 nan 8.230 nan 0.000 0.496 87 D N 1.221 121.576 120.400 -0.074 0.000 2.078 87 D HA -0.114 4.526 4.640 0.001 0.000 0.193 87 D C 2.226 178.480 176.300 -0.077 0.000 0.990 87 D CA 1.217 55.178 54.000 -0.066 0.000 0.827 87 D CB -0.644 40.130 40.800 -0.044 0.000 0.975 87 D HN 0.233 nan 8.370 nan 0.000 0.451 88 V N 1.166 121.033 119.914 -0.078 0.000 2.252 88 V HA -0.294 3.826 4.120 0.001 0.000 0.249 88 V C 2.588 178.628 176.094 -0.089 0.000 1.056 88 V CA 1.777 64.055 62.300 -0.037 0.000 1.022 88 V CB -0.485 31.290 31.823 -0.079 0.000 0.641 88 V HN 0.198 nan 8.190 nan 0.000 0.445 89 M N -0.329 119.133 119.600 -0.230 0.000 2.144 89 M HA -0.228 4.253 4.480 0.001 0.000 0.260 89 M C 2.017 177.867 176.300 -0.750 0.000 1.067 89 M CA 2.302 57.313 55.300 -0.481 0.000 1.095 89 M CB -0.270 32.134 32.600 -0.328 0.000 1.365 89 M HN 0.387 nan 8.290 nan 0.000 0.406 90 A N -0.613 121.978 122.820 -0.381 0.000 2.016 90 A HA 0.137 4.457 4.320 0.001 0.000 0.217 90 A C 2.159 179.632 177.584 -0.185 0.000 1.162 90 A CA 1.241 53.108 52.037 -0.284 0.000 0.662 90 A CB -0.816 18.101 19.000 -0.138 0.000 0.812 90 A HN 0.586 nan 8.150 nan 0.000 0.450 91 A N -1.789 120.964 122.820 -0.112 0.000 2.067 91 A HA 0.002 4.322 4.320 0.001 0.000 0.219 91 A C 1.757 179.265 177.584 -0.126 0.000 1.158 91 A CA 1.235 53.223 52.037 -0.083 0.000 0.661 91 A CB -0.562 18.414 19.000 -0.040 0.000 0.801 91 A HN 0.576 nan 8.150 nan 0.000 0.452 92 Y N -1.880 118.273 120.300 -0.246 0.000 2.458 92 Y HA 0.255 4.805 4.550 0.001 0.000 0.254 92 Y C 0.359 176.289 175.900 0.050 0.000 1.120 92 Y CA 0.055 58.093 58.100 -0.104 0.000 1.282 92 Y CB 0.457 38.882 38.460 -0.059 0.000 1.109 92 Y HN 0.441 nan 8.280 nan 0.000 0.526 93 F N -3.356 116.663 119.950 0.116 0.000 2.420 93 F HA 0.565 5.093 4.527 0.001 0.000 0.353 93 F C 0.645 176.462 175.800 0.029 0.000 1.306 93 F CA -0.746 57.287 58.000 0.056 0.000 0.991 93 F CB -0.301 38.729 39.000 0.049 0.000 1.563 93 F HN 0.023 nan 8.300 nan 0.000 0.481 94 G N 1.940 110.757 108.800 0.028 0.000 2.611 94 G HA2 -0.386 3.575 3.960 0.001 0.000 0.301 94 G HA3 -0.386 3.575 3.960 0.001 0.000 0.301 94 G C 0.064 174.992 174.900 0.047 0.000 1.233 94 G CA 0.465 45.583 45.100 0.030 0.000 0.993 94 G HN 0.692 nan 8.290 nan 0.000 0.553 95 K N 1.059 121.503 120.400 0.074 0.000 2.559 95 K HA 0.149 4.469 4.320 0.001 0.000 0.279 95 K C 1.354 178.036 176.600 0.138 0.000 0.967 95 K CA 0.711 57.041 56.287 0.073 0.000 1.000 95 K CB 0.034 32.569 32.500 0.058 0.000 0.890 95 K HN 0.449 nan 8.250 nan 0.000 0.501 96 I N 2.966 123.597 120.570 0.102 0.000 3.837 96 I HA 0.045 4.216 4.170 0.001 0.000 0.332 96 I C 0.433 176.631 176.117 0.134 0.000 1.484 96 I CA -0.202 61.184 61.300 0.145 0.000 1.223 96 I CB -1.959 36.087 38.000 0.076 0.000 1.257 96 I HN 0.505 nan 8.210 nan 0.000 0.421 97 S N 0.194 115.963 115.700 0.115 0.000 2.617 97 S HA 0.077 4.548 4.470 0.001 0.000 0.259 97 S C 1.217 175.850 174.600 0.055 0.000 1.301 97 S CA -0.155 58.087 58.200 0.069 0.000 0.984 97 S CB 1.695 64.923 63.200 0.047 0.000 0.954 97 S HN 0.479 nan 8.310 nan 0.000 0.572 98 E N -0.001 120.231 120.200 0.053 0.000 2.150 98 E HA -0.175 4.175 4.350 0.001 0.000 0.193 98 E C 1.683 178.276 176.600 -0.013 0.000 0.985 98 E CA 1.116 57.546 56.400 0.050 0.000 0.814 98 E CB -0.149 29.613 29.700 0.103 0.000 0.752 98 E HN 0.749 nan 8.360 nan 0.000 0.466 99 E N 1.089 121.278 120.200 -0.018 0.000 2.031 99 E HA -0.156 4.194 4.350 0.001 0.000 0.193 99 E C 1.543 178.054 176.600 -0.147 0.000 0.994 99 E CA 1.877 58.243 56.400 -0.057 0.000 0.800 99 E CB -0.235 29.448 29.700 -0.029 0.000 0.752 99 E HN 0.360 nan 8.360 nan 0.000 0.447 100 N N -0.452 118.157 118.700 -0.151 0.000 2.272 100 N HA -0.129 4.612 4.740 0.001 0.000 0.185 100 N C 1.724 176.863 175.510 -0.618 0.000 1.014 100 N CA 0.998 53.847 53.050 -0.336 0.000 0.870 100 N CB -0.068 38.334 38.487 -0.141 0.000 0.975 100 N HN 0.215 nan 8.380 nan 0.000 0.433 101 I N 0.958 121.301 120.570 -0.378 0.000 2.400 101 I HA -0.117 4.054 4.170 0.001 0.000 0.248 101 I C 1.983 177.710 176.117 -0.649 0.000 1.109 101 I CA 0.723 61.780 61.300 -0.405 0.000 1.425 101 I CB -0.050 37.865 38.000 -0.142 0.000 1.094 101 I HN -0.022 nan 8.210 nan 0.000 0.425 102 K N 0.845 120.928 120.400 -0.529 0.000 2.360 102 K HA -0.129 4.191 4.320 0.001 0.000 0.201 102 K C 0.902 177.030 176.600 -0.786 0.000 1.046 102 K CA 0.944 56.810 56.287 -0.702 0.000 0.945 102 K CB -0.111 32.287 32.500 -0.170 0.000 0.750 102 K HN 0.229 nan 8.250 nan 0.000 0.464 103 N N 0.180 118.538 118.700 -0.571 0.000 2.230 103 N HA 0.040 4.780 4.740 0.001 0.000 0.202 103 N C -0.548 174.739 175.510 -0.373 0.000 1.119 103 N CA 0.323 53.149 53.050 -0.372 0.000 0.851 103 N CB 0.664 38.987 38.487 -0.274 0.000 0.990 103 N HN 0.157 nan 8.380 nan 0.000 0.497 104 N N -1.282 117.105 118.700 -0.522 0.000 2.381 104 N HA 0.158 4.899 4.740 0.001 0.000 0.257 104 N C -0.047 175.364 175.510 -0.165 0.000 1.409 104 N CA -0.096 52.760 53.050 -0.323 0.000 0.836 104 N CB 0.449 38.620 38.487 -0.526 0.000 1.384 104 N HN -0.117 nan 8.380 nan 0.000 0.490 105 F N 0.989 120.944 119.950 0.008 0.000 2.045 105 F HA -0.319 4.208 4.527 0.001 0.000 0.297 105 F C 2.458 178.380 175.800 0.203 0.000 1.114 105 F CA 1.757 59.824 58.000 0.112 0.000 1.207 105 F CB -0.971 38.126 39.000 0.163 0.000 0.964 105 F HN -0.021 nan 8.300 nan 0.000 0.486 106 V N -0.872 119.252 119.914 0.350 0.000 2.237 106 V HA -0.246 3.874 4.120 0.001 0.000 0.245 106 V C 2.279 178.488 176.094 0.192 0.000 1.046 106 V CA 1.561 64.016 62.300 0.259 0.000 1.007 106 V CB -1.515 30.413 31.823 0.175 0.000 0.638 106 V HN 0.344 nan 8.190 nan 0.000 0.445 107 L N 0.232 121.536 121.223 0.135 0.000 2.137 107 L HA -0.183 4.158 4.340 0.001 0.000 0.213 107 L C 2.214 179.125 176.870 0.069 0.000 1.085 107 L CA 1.911 56.814 54.840 0.104 0.000 0.760 107 L CB -0.619 41.522 42.059 0.136 0.000 0.893 107 L HN 0.331 nan 8.230 nan 0.000 0.434 108 I N -2.404 118.217 120.570 0.085 0.000 2.206 108 I HA -0.259 3.911 4.170 0.001 0.000 0.239 108 I C 2.271 178.405 176.117 0.027 0.000 1.078 108 I CA 1.052 62.366 61.300 0.025 0.000 1.367 108 I CB -0.632 37.351 38.000 -0.028 0.000 1.078 108 I HN 0.140 nan 8.210 nan 0.000 0.413 109 Y N 1.368 121.722 120.300 0.091 0.000 2.151 109 Y HA -0.322 4.228 4.550 0.001 0.000 0.284 109 Y C 2.689 178.627 175.900 0.063 0.000 1.166 109 Y CA 2.082 60.227 58.100 0.076 0.000 1.163 109 Y CB -0.501 38.002 38.460 0.071 0.000 0.974 109 Y HN 0.268 nan 8.280 nan 0.000 0.511 110 E N -0.373 119.955 120.200 0.213 0.000 2.106 110 E HA -0.188 4.162 4.350 0.001 0.000 0.192 110 E C 2.176 178.828 176.600 0.087 0.000 0.984 110 E CA 0.733 57.215 56.400 0.136 0.000 0.806 110 E CB -0.212 29.557 29.700 0.115 0.000 0.750 110 E HN 0.302 nan 8.360 nan 0.000 0.458 111 L N 0.978 122.220 121.223 0.032 0.000 2.017 111 L HA -0.154 4.186 4.340 0.001 0.000 0.208 111 L C 2.333 179.215 176.870 0.020 0.000 1.073 111 L CA 1.421 56.235 54.840 -0.044 0.000 0.745 111 L CB -0.858 41.111 42.059 -0.150 0.000 0.894 111 L HN 0.357 nan 8.230 nan 0.000 0.432 112 L N -0.346 120.921 121.223 0.073 0.000 2.042 112 L HA -0.232 4.108 4.340 0.001 0.000 0.210 112 L C 1.334 178.323 176.870 0.198 0.000 1.076 112 L CA 1.214 56.145 54.840 0.152 0.000 0.749 112 L CB -0.483 41.697 42.059 0.201 0.000 0.893 112 L HN 0.235 nan 8.230 nan 0.000 0.432 113 D N -0.671 119.844 120.400 0.191 0.000 2.395 113 D HA -0.071 4.569 4.640 0.001 0.000 0.250 113 D C 1.238 177.612 176.300 0.124 0.000 1.203 113 D CA 0.549 54.663 54.000 0.191 0.000 0.872 113 D CB 0.453 41.349 40.800 0.160 0.000 0.941 113 D HN 0.320 nan 8.370 nan 0.000 0.504 114 E N -0.629 119.624 120.200 0.089 0.000 2.608 114 E HA 0.053 4.403 4.350 0.001 0.000 0.204 114 E C 1.050 177.653 176.600 0.005 0.000 0.884 114 E CA -0.141 56.281 56.400 0.036 0.000 1.533 114 E CB 0.016 29.738 29.700 0.036 0.000 1.559 114 E HN 0.043 nan 8.360 nan 0.000 0.864 115 I N 0.719 121.314 120.570 0.042 0.000 3.684 115 I HA 0.363 4.533 4.170 0.001 0.000 0.304 115 I C -0.630 175.567 176.117 0.135 0.000 1.278 115 I CA 0.301 61.647 61.300 0.076 0.000 1.272 115 I CB 0.369 38.407 38.000 0.064 0.000 1.029 115 I HN 0.105 nan 8.210 nan 0.000 0.458 116 L N 0.525 121.767 121.223 0.031 0.000 2.845 116 L HA 0.392 4.732 4.340 0.001 0.000 0.253 116 L C -1.778 174.969 176.870 -0.204 0.000 0.959 116 L CA -0.320 54.425 54.840 -0.158 0.000 1.001 116 L CB 0.731 42.592 42.059 -0.331 0.000 1.374 116 L HN -0.119 nan 8.230 nan 0.000 0.469 117 D N 3.742 124.064 120.400 -0.129 0.000 2.233 117 D HA 0.371 5.011 4.640 0.001 0.000 0.240 117 D C 0.476 176.718 176.300 -0.097 0.000 1.074 117 D CA 0.177 54.145 54.000 -0.054 0.000 0.838 117 D CB 0.856 41.636 40.800 -0.032 0.000 1.124 117 D HN 0.476 nan 8.370 nan 0.000 0.475 118 F N 3.305 123.160 119.950 -0.159 0.000 3.093 118 F HA -0.301 4.227 4.527 0.001 0.000 0.283 118 F C 1.155 176.816 175.800 -0.232 0.000 0.848 118 F CA 1.979 59.858 58.000 -0.200 0.000 1.059 118 F CB -1.020 37.711 39.000 -0.448 0.000 1.191 118 F HN 0.672 nan 8.300 nan 0.000 0.514 119 G N -1.019 107.506 108.800 -0.458 0.000 2.157 119 G HA2 -0.339 3.622 3.960 0.001 0.000 0.248 119 G HA3 -0.339 3.622 3.960 0.001 0.000 0.248 119 G C 0.172 174.940 174.900 -0.221 0.000 0.979 119 G CA -0.048 44.736 45.100 -0.528 0.000 0.650 119 G HN 0.749 nan 8.290 nan 0.000 0.529 120 Y N 1.887 121.982 120.300 -0.341 0.000 2.350 120 Y HA 0.375 4.926 4.550 0.001 0.000 0.340 120 Y C -1.553 174.175 175.900 -0.286 0.000 1.006 120 Y CA -2.470 55.477 58.100 -0.255 0.000 1.166 120 Y CB 1.296 39.696 38.460 -0.100 0.000 1.168 120 Y HN 0.036 nan 8.280 nan 0.000 0.502 121 P HA -0.045 nan 4.420 nan 0.000 0.270 121 P C -0.493 176.810 177.300 0.005 0.000 1.223 121 P CA -0.096 62.945 63.100 -0.099 0.000 0.785 121 P CB 1.208 32.885 31.700 -0.040 0.000 0.923 122 Q N 0.633 120.458 119.800 0.042 0.000 2.055 122 Q HA 0.101 4.441 4.340 0.001 0.000 0.226 122 Q C -0.619 175.376 176.000 -0.008 0.000 0.805 122 Q CA -0.183 55.626 55.803 0.010 0.000 1.072 122 Q CB -0.596 28.139 28.738 -0.006 0.000 1.219 122 Q HN 0.574 nan 8.270 nan 0.000 0.451 123 N N -1.689 117.018 118.700 0.012 0.000 2.724 123 N HA -0.231 4.510 4.740 0.001 0.000 0.288 123 N C -0.445 175.046 175.510 -0.031 0.000 1.645 123 N CA 0.806 53.852 53.050 -0.006 0.000 1.260 123 N CB -0.872 37.606 38.487 -0.016 0.000 0.937 123 N HN 0.182 nan 8.380 nan 0.000 0.486 124 S N 2.284 117.970 115.700 -0.024 0.000 2.696 124 S HA 0.090 4.561 4.470 0.001 0.000 0.172 124 S C 0.164 174.754 174.600 -0.018 0.000 0.767 124 S CA 1.275 59.455 58.200 -0.033 0.000 0.856 124 S CB -0.156 63.021 63.200 -0.039 0.000 0.782 124 S HN 0.775 nan 8.310 nan 0.000 0.582 125 E N 0.198 120.392 120.200 -0.010 0.000 2.971 125 E HA -0.158 4.193 4.350 0.001 0.000 0.278 125 E C -0.023 176.586 176.600 0.014 0.000 1.009 125 E CA 0.611 57.011 56.400 -0.001 0.000 0.862 125 E CB -2.449 27.249 29.700 -0.004 0.000 1.436 125 E HN 0.643 nan 8.360 nan 0.000 0.434 126 T N -2.632 111.944 114.554 0.037 0.000 6.355 126 T HA -0.279 4.071 4.350 0.001 0.000 0.325 126 T C 0.830 175.566 174.700 0.059 0.000 1.258 126 T CA 0.877 63.023 62.100 0.076 0.000 2.332 126 T CB -1.500 67.407 68.868 0.064 0.000 2.396 126 T HN 0.738 nan 8.240 nan 0.000 1.078 127 G N 0.224 109.045 108.800 0.035 0.000 2.298 127 G HA2 0.466 4.427 3.960 0.001 0.000 0.263 127 G HA3 0.466 4.427 3.960 0.001 0.000 0.263 127 G C 0.894 175.837 174.900 0.072 0.000 1.229 127 G CA -0.055 45.067 45.100 0.038 0.000 0.976 127 G HN 1.614 nan 8.290 nan 0.000 0.459 128 A N 2.386 125.271 122.820 0.109 0.000 2.714 128 A HA -0.188 4.132 4.320 0.001 0.000 0.305 128 A C 1.746 179.534 177.584 0.340 0.000 1.520 128 A CA 1.283 53.436 52.037 0.195 0.000 0.879 128 A CB -1.412 17.722 19.000 0.222 0.000 0.976 128 A HN 0.781 nan 8.150 nan 0.000 0.487 129 L N -1.161 120.214 121.223 0.252 0.000 2.395 129 L HA -0.134 4.207 4.340 0.001 0.000 0.218 129 L C 2.483 179.576 176.870 0.371 0.000 1.130 129 L CA 1.639 56.675 54.840 0.325 0.000 0.826 129 L CB -0.332 41.860 42.059 0.221 0.000 0.941 129 L HN 0.818 nan 8.230 nan 0.000 0.451 130 K N 0.858 121.409 120.400 0.253 0.000 2.074 130 K HA -0.201 4.120 4.320 0.001 0.000 0.209 130 K C 1.430 178.107 176.600 0.128 0.000 1.048 130 K CA 2.016 58.406 56.287 0.172 0.000 0.926 130 K CB -0.271 32.282 32.500 0.089 0.000 0.713 130 K HN 0.296 nan 8.250 nan 0.000 0.444 131 T N -1.762 112.844 114.554 0.086 0.000 3.439 131 T HA 0.108 4.459 4.350 0.001 0.000 0.251 131 T C 0.527 174.885 174.700 -0.570 0.000 1.108 131 T CA 0.005 61.979 62.100 -0.211 0.000 0.982 131 T CB -0.308 68.369 68.868 -0.319 0.000 1.024 131 T HN 0.271 nan 8.240 nan 0.000 0.573 132 F N -0.722 119.265 119.950 0.063 0.000 2.897 132 F HA 0.407 4.935 4.527 0.001 0.000 0.377 132 F C 0.253 176.093 175.800 0.066 0.000 0.917 132 F CA -0.828 57.206 58.000 0.058 0.000 1.079 132 F CB 0.677 39.709 39.000 0.054 0.000 1.068 132 F HN 0.090 nan 8.300 nan 0.000 0.581 133 I N 2.456 123.179 120.570 0.254 0.000 2.257 133 I HA 0.124 4.294 4.170 0.001 0.000 0.290 133 I C 0.920 177.131 176.117 0.156 0.000 1.137 133 I CA -0.108 61.311 61.300 0.197 0.000 1.255 133 I CB -0.803 37.352 38.000 0.259 0.000 1.485 133 I HN 0.109 nan 8.210 nan 0.000 0.534 134 T N 1.124 115.745 114.554 0.112 0.000 3.609 134 T HA 0.211 4.562 4.350 0.001 0.000 0.245 134 T C 0.428 175.182 174.700 0.089 0.000 0.980 134 T CA -0.165 61.984 62.100 0.081 0.000 0.940 134 T CB -0.184 68.716 68.868 0.054 0.000 1.105 134 T HN 0.395 nan 8.240 nan 0.000 0.627 135 Q N 0.143 120.014 119.800 0.118 0.000 2.416 135 Q HA 0.348 4.688 4.340 0.001 0.000 0.281 135 Q C 0.450 176.538 176.000 0.146 0.000 1.067 135 Q CA -0.870 55.003 55.803 0.117 0.000 0.809 135 Q CB 1.708 30.515 28.738 0.115 0.000 1.418 135 Q HN 0.116 nan 8.270 nan 0.000 0.411 136 Q N 1.018 120.891 119.800 0.122 0.000 1.579 136 Q HA 0.173 4.513 4.340 0.001 0.000 0.490 136 Q C -0.074 176.030 176.000 0.173 0.000 0.970 136 Q CA 1.466 57.340 55.803 0.119 0.000 0.898 136 Q CB -0.658 28.130 28.738 0.085 0.000 0.936 136 Q HN 1.019 nan 8.270 nan 0.000 0.385 137 G N 0.720 109.620 108.800 0.168 0.000 2.314 137 G HA2 -0.018 3.942 3.960 0.001 0.000 0.286 137 G HA3 -0.018 3.942 3.960 0.001 0.000 0.286 137 G C -0.638 174.357 174.900 0.159 0.000 1.270 137 G CA -0.593 44.651 45.100 0.240 0.000 1.277 137 G HN 0.208 nan 8.290 nan 0.000 0.635 138 I N 3.554 124.175 120.570 0.085 0.000 2.293 138 I HA 0.135 4.306 4.170 0.001 0.000 0.299 138 I C 1.311 177.456 176.117 0.047 0.000 1.153 138 I CA -0.626 60.695 61.300 0.034 0.000 1.302 138 I CB 0.163 38.147 38.000 -0.026 0.000 1.460 138 I HN 0.301 nan 8.210 nan 0.000 0.552 139 K N 4.141 124.600 120.400 0.099 0.000 2.156 139 K HA 0.535 4.855 4.320 0.001 0.000 0.242 139 K C -0.004 176.637 176.600 0.068 0.000 1.033 139 K CA -0.437 55.926 56.287 0.127 0.000 0.878 139 K CB 1.210 33.776 32.500 0.111 0.000 1.057 139 K HN 0.439 nan 8.250 nan 0.000 0.505 140 S N -1.086 114.661 115.700 0.077 0.000 2.714 140 S HA 0.196 4.666 4.470 0.001 0.000 0.284 140 S C -1.908 172.725 174.600 0.054 0.000 1.019 140 S CA -0.652 57.575 58.200 0.045 0.000 0.856 140 S CB 1.042 64.253 63.200 0.018 0.000 1.075 140 S HN 0.752 nan 8.310 nan 0.000 0.455 160 G N 1.759 110.232 108.800 -0.545 0.000 2.222 160 G HA2 -0.230 3.731 3.960 0.001 0.000 0.234 160 G HA3 -0.230 3.731 3.960 0.001 0.000 0.234 160 G C -0.638 174.167 174.900 -0.159 0.000 0.698 160 G CA 0.259 45.233 45.100 -0.211 0.000 1.094 160 G HN 0.426 nan 8.290 nan 0.000 0.316 161 W N 0.610 121.933 121.300 0.039 0.000 2.049 161 W HA 0.617 5.278 4.660 0.001 0.000 0.356 161 W C 1.173 177.705 176.519 0.021 0.000 1.323 161 W CA -0.559 56.801 57.345 0.024 0.000 1.336 161 W CB 0.757 30.229 29.460 0.020 0.000 1.176 161 W HN 0.605 nan 8.180 nan 0.000 0.623 162 R N 1.805 122.622 120.500 0.528 0.000 2.523 162 R HA 0.194 4.535 4.340 0.001 0.000 0.278 162 R C -0.604 175.816 176.300 0.199 0.000 1.150 162 R CA -0.892 55.383 56.100 0.292 0.000 0.987 162 R CB 0.731 31.191 30.300 0.266 0.000 1.232 162 R HN 0.396 nan 8.270 nan 0.000 0.424 163 R N 2.113 122.680 120.500 0.113 0.000 2.697 163 R HA -0.066 4.274 4.340 0.001 0.000 0.265 163 R C -0.029 176.290 176.300 0.031 0.000 1.009 163 R CA 0.235 56.358 56.100 0.038 0.000 1.099 163 R CB 0.287 30.604 30.300 0.029 0.000 0.965 163 R HN 0.611 nan 8.270 nan 0.000 0.428 164 E N 0.200 120.391 120.200 -0.016 0.000 2.383 164 E HA 0.192 4.542 4.350 0.001 0.000 0.264 164 E C 0.235 176.837 176.600 0.004 0.000 1.050 164 E CA 0.952 57.347 56.400 -0.008 0.000 0.896 164 E CB 0.470 30.146 29.700 -0.040 0.000 0.982 164 E HN 0.679 nan 8.360 nan 0.000 0.424 165 G N 5.006 113.817 108.800 0.018 0.000 2.372 165 G HA2 -0.208 3.752 3.960 0.001 0.000 0.290 165 G HA3 -0.208 3.752 3.960 0.001 0.000 0.290 165 G C 0.238 175.136 174.900 -0.003 0.000 0.965 165 G CA 0.369 45.477 45.100 0.014 0.000 1.263 165 G HN 0.488 nan 8.290 nan 0.000 0.498 166 I N -1.964 118.613 120.570 0.012 0.000 2.575 166 I HA 0.648 4.818 4.170 0.001 0.000 0.285 166 I C 0.236 176.308 176.117 -0.075 0.000 1.085 166 I CA -0.328 60.942 61.300 -0.049 0.000 1.403 166 I CB 1.054 39.062 38.000 0.014 0.000 1.409 166 I HN 0.161 nan 8.210 nan 0.000 0.557 167 K N 5.441 125.709 120.400 -0.220 0.000 2.397 167 K HA 0.580 4.900 4.320 0.001 0.000 0.253 167 K C -1.682 174.727 176.600 -0.319 0.000 0.932 167 K CA -0.546 55.650 56.287 -0.152 0.000 0.795 167 K CB 2.452 34.905 32.500 -0.078 0.000 1.159 167 K HN 0.531 nan 8.250 nan 0.000 0.424 168 Y N 1.310 121.629 120.300 0.031 0.000 2.536 168 Y HA 0.219 4.769 4.550 0.001 0.000 0.347 168 Y C 1.538 177.435 175.900 -0.005 0.000 1.000 168 Y CA -0.954 57.157 58.100 0.018 0.000 1.051 168 Y CB 1.692 40.176 38.460 0.040 0.000 1.259 168 Y HN 0.541 nan 8.280 nan 0.000 0.468 169 R N 1.461 122.091 120.500 0.216 0.000 2.127 169 R HA -0.036 4.304 4.340 0.001 0.000 0.228 169 R C -0.352 175.986 176.300 0.063 0.000 1.125 169 R CA 1.025 57.190 56.100 0.108 0.000 0.904 169 R CB -0.433 29.930 30.300 0.104 0.000 0.831 169 R HN 0.560 nan 8.270 nan 0.000 0.431 170 R N 0.824 121.357 120.500 0.055 0.000 2.787 170 R HA 0.331 4.671 4.340 0.001 0.000 0.271 170 R C -0.847 175.425 176.300 -0.046 0.000 0.993 170 R CA -0.941 55.149 56.100 -0.016 0.000 0.993 170 R CB 0.911 31.202 30.300 -0.014 0.000 1.155 170 R HN 0.174 nan 8.270 nan 0.000 0.486 171 N N 2.913 121.521 118.700 -0.153 0.000 2.521 171 N HA 0.067 4.807 4.740 0.001 0.000 0.236 171 N C -0.939 174.466 175.510 -0.176 0.000 1.067 171 N CA -0.139 52.794 53.050 -0.195 0.000 0.939 171 N CB 0.815 39.057 38.487 -0.409 0.000 1.201 171 N HN 0.546 nan 8.380 nan 0.000 0.511 172 E N 0.861 120.980 120.200 -0.134 0.000 2.235 172 E HA 0.702 5.052 4.350 0.001 0.000 0.265 172 E C -0.657 175.814 176.600 -0.215 0.000 0.940 172 E CA -1.132 55.142 56.400 -0.210 0.000 0.819 172 E CB 1.744 31.370 29.700 -0.124 0.000 1.206 172 E HN 0.222 nan 8.360 nan 0.000 0.409 173 L N -1.622 119.388 121.223 -0.356 0.000 2.445 173 L HA 0.654 4.994 4.340 0.001 0.000 0.262 173 L C -1.561 175.128 176.870 -0.301 0.000 0.974 173 L CA -0.902 53.800 54.840 -0.229 0.000 0.822 173 L CB 1.009 43.016 42.059 -0.086 0.000 1.339 173 L HN 0.504 nan 8.230 nan 0.000 0.409 174 F N 2.649 122.594 119.950 -0.009 0.000 2.480 174 F HA 0.789 5.317 4.527 0.001 0.000 0.329 174 F C -0.268 175.475 175.800 -0.094 0.000 1.091 174 F CA -0.815 57.214 58.000 0.048 0.000 0.972 174 F CB 1.992 40.951 39.000 -0.068 0.000 1.150 174 F HN 0.359 nan 8.300 nan 0.000 0.467 175 L N 3.164 124.434 121.223 0.079 0.000 2.415 175 L HA 0.390 4.730 4.340 0.001 0.000 0.268 175 L C -1.461 175.341 176.870 -0.112 0.000 0.984 175 L CA -0.672 54.117 54.840 -0.086 0.000 0.853 175 L CB 1.429 43.410 42.059 -0.129 0.000 1.215 175 L HN 0.521 nan 8.230 nan 0.000 0.419 176 D N 2.633 122.954 120.400 -0.133 0.000 2.280 176 D HA 0.279 4.919 4.640 0.001 0.000 0.243 176 D C -0.267 175.944 176.300 -0.149 0.000 1.129 176 D CA -0.074 53.844 54.000 -0.135 0.000 0.848 176 D CB 2.346 43.075 40.800 -0.118 0.000 1.107 176 D HN -0.003 nan 8.370 nan 0.000 0.471 177 V N 4.181 124.003 119.914 -0.155 0.000 2.288 177 V HA 0.200 4.321 4.120 0.001 0.000 0.266 177 V C -0.048 176.053 176.094 0.011 0.000 1.048 177 V CA -0.587 61.681 62.300 -0.054 0.000 0.842 177 V CB 0.073 31.878 31.823 -0.029 0.000 1.064 177 V HN 0.388 nan 8.190 nan 0.000 0.472 178 L N 5.467 126.672 121.223 -0.031 0.000 2.264 178 L HA 0.577 4.917 4.340 0.001 0.000 0.287 178 L C 0.215 177.043 176.870 -0.071 0.000 1.039 178 L CA -0.142 54.665 54.840 -0.056 0.000 0.829 178 L CB 0.806 42.809 42.059 -0.092 0.000 1.211 178 L HN 0.557 nan 8.230 nan 0.000 0.427 179 E N 1.943 122.117 120.200 -0.043 0.000 2.212 179 E HA 0.412 4.762 4.350 0.001 0.000 0.268 179 E C -0.980 175.573 176.600 -0.079 0.000 0.902 179 E CA -0.573 55.794 56.400 -0.055 0.000 0.779 179 E CB 2.781 32.500 29.700 0.032 0.000 1.172 179 E HN 0.327 nan 8.360 nan 0.000 0.409 180 S N 1.976 117.623 115.700 -0.088 0.000 2.640 180 S HA 0.256 4.726 4.470 0.001 0.000 0.320 180 S C -0.963 173.583 174.600 -0.090 0.000 1.097 180 S CA -0.570 57.567 58.200 -0.105 0.000 1.092 180 S CB 1.058 64.193 63.200 -0.108 0.000 0.988 180 S HN 0.325 nan 8.310 nan 0.000 0.470 181 V N 5.812 125.696 119.914 -0.049 0.000 2.465 181 V HA 0.589 4.709 4.120 0.001 0.000 0.279 181 V C -0.664 175.438 176.094 0.013 0.000 1.045 181 V CA -0.289 62.021 62.300 0.016 0.000 0.938 181 V CB 1.196 33.143 31.823 0.206 0.000 0.986 181 V HN 0.940 nan 8.190 nan 0.000 0.467 182 N N 5.239 123.826 118.700 -0.188 0.000 2.335 182 N HA 0.858 5.598 4.740 0.001 0.000 0.304 182 N C -1.314 174.100 175.510 -0.160 0.000 1.135 182 N CA -0.537 52.407 53.050 -0.176 0.000 0.817 182 N CB 2.054 40.317 38.487 -0.372 0.000 1.294 182 N HN 0.730 nan 8.380 nan 0.000 0.497 183 L N 0.693 121.788 121.223 -0.214 0.000 2.549 183 L HA 0.622 4.963 4.340 0.001 0.000 0.259 183 L C -2.276 174.456 176.870 -0.230 0.000 0.934 183 L CA -0.724 53.931 54.840 -0.307 0.000 0.865 183 L CB 1.729 43.359 42.059 -0.716 0.000 1.352 183 L HN 0.523 nan 8.230 nan 0.000 0.410 184 L N 5.051 126.191 121.223 -0.138 0.000 2.342 184 L HA 0.720 5.061 4.340 0.001 0.000 0.276 184 L C -1.059 175.757 176.870 -0.090 0.000 0.997 184 L CA -0.162 54.619 54.840 -0.098 0.000 0.838 184 L CB 1.408 43.436 42.059 -0.051 0.000 1.224 184 L HN 0.887 nan 8.230 nan 0.000 0.416 185 M N 3.585 123.130 119.600 -0.091 0.000 2.436 185 M HA 0.499 4.979 4.480 0.001 0.000 0.331 185 M C 0.060 176.338 176.300 -0.035 0.000 1.135 185 M CA -0.353 54.910 55.300 -0.062 0.000 0.987 185 M CB 1.888 34.452 32.600 -0.061 0.000 1.687 185 M HN 0.781 nan 8.290 nan 0.000 0.445 186 S N 4.332 120.017 115.700 -0.026 0.000 2.593 186 S HA 0.317 4.788 4.470 0.001 0.000 0.269 186 S C -2.055 172.540 174.600 -0.007 0.000 1.334 186 S CA -0.970 57.219 58.200 -0.017 0.000 1.015 186 S CB 0.704 63.895 63.200 -0.015 0.000 0.912 186 S HN 0.605 nan 8.310 nan 0.000 0.541 187 P HA -0.107 nan 4.420 nan 0.000 0.215 187 P C 0.991 178.297 177.300 0.011 0.000 1.157 187 P CA 1.410 64.514 63.100 0.007 0.000 0.874 187 P CB -0.038 31.666 31.700 0.006 0.000 0.790 188 Q N -1.639 118.165 119.800 0.005 0.000 2.500 188 Q HA 0.195 4.535 4.340 0.001 0.000 0.213 188 Q C 1.315 177.317 176.000 0.004 0.000 0.974 188 Q CA 1.176 56.982 55.803 0.005 0.000 0.918 188 Q CB -0.796 27.942 28.738 0.001 0.000 0.980 188 Q HN 0.299 nan 8.270 nan 0.000 0.505 189 G N -0.809 107.993 108.800 0.003 0.000 2.135 189 G HA2 -0.207 3.754 3.960 0.001 0.000 0.183 189 G HA3 -0.207 3.754 3.960 0.001 0.000 0.183 189 G C -0.340 174.556 174.900 -0.006 0.000 1.004 189 G CA -0.578 44.524 45.100 0.003 0.000 0.677 189 G HN 0.140 nan 8.290 nan 0.000 0.512 190 Q N 0.398 120.191 119.800 -0.011 0.000 2.293 190 Q HA 0.361 4.702 4.340 0.001 0.000 0.263 190 Q C 0.682 176.668 176.000 -0.024 0.000 1.002 190 Q CA -0.156 55.637 55.803 -0.017 0.000 0.910 190 Q CB 1.751 30.479 28.738 -0.017 0.000 1.185 190 Q HN 0.265 nan 8.270 nan 0.000 0.401 191 V N 6.353 126.252 119.914 -0.026 0.000 2.364 191 V HA -0.049 4.071 4.120 0.001 0.000 0.252 191 V C 1.627 177.705 176.094 -0.028 0.000 1.075 191 V CA 0.332 62.612 62.300 -0.033 0.000 1.033 191 V CB -0.407 31.399 31.823 -0.028 0.000 1.116 191 V HN 0.712 nan 8.190 nan 0.000 0.488 192 L N 3.520 124.724 121.223 -0.030 0.000 2.217 192 L HA 0.078 4.418 4.340 0.001 0.000 0.211 192 L C 0.983 177.844 176.870 -0.015 0.000 1.107 192 L CA 0.971 55.797 54.840 -0.023 0.000 0.783 192 L CB -0.054 41.990 42.059 -0.024 0.000 0.919 192 L HN 0.840 nan 8.230 nan 0.000 0.442 193 S N -1.405 114.285 115.700 -0.017 0.000 2.558 193 S HA 0.775 5.245 4.470 0.001 0.000 0.277 193 S C -1.081 173.524 174.600 0.008 0.000 1.143 193 S CA -0.279 57.925 58.200 0.007 0.000 0.865 193 S CB 1.935 65.148 63.200 0.021 0.000 1.102 193 S HN 0.143 nan 8.310 nan 0.000 0.454 194 A N 1.993 124.844 122.820 0.053 0.000 2.594 194 A HA 0.860 5.181 4.320 0.001 0.000 0.296 194 A C -1.198 176.477 177.584 0.151 0.000 1.056 194 A CA -0.499 51.567 52.037 0.049 0.000 0.693 194 A CB 1.281 20.289 19.000 0.013 0.000 1.278 194 A HN 2.196 nan 8.150 nan 0.000 0.408 195 H N -0.109 118.986 119.070 0.042 0.000 3.151 195 H HA 0.522 5.078 4.556 0.001 0.000 0.333 195 H C -2.131 173.240 175.328 0.072 0.000 1.093 195 H CA -0.568 55.514 56.048 0.056 0.000 1.342 195 H CB 0.349 30.134 29.762 0.039 0.000 1.983 195 H HN 0.533 nan 8.280 nan 0.000 0.503 196 V N 2.786 122.772 119.914 0.119 0.000 2.583 196 V HA 0.206 4.327 4.120 0.001 0.000 0.287 196 V C 0.488 176.669 176.094 0.145 0.000 1.051 196 V CA -0.207 62.145 62.300 0.086 0.000 1.010 196 V CB 1.408 33.326 31.823 0.158 0.000 0.988 196 V HN 0.804 nan 8.190 nan 0.000 0.478 197 S N 3.127 118.855 115.700 0.046 0.000 2.433 197 S HA 0.674 5.144 4.470 0.001 0.000 0.310 197 S C 0.381 174.831 174.600 -0.249 0.000 1.097 197 S CA -0.381 57.800 58.200 -0.031 0.000 1.103 197 S CB 1.444 64.649 63.200 0.009 0.000 0.992 197 S HN 1.033 nan 8.310 nan 0.000 0.469 198 G N 1.463 109.884 108.800 -0.633 0.000 2.552 198 G HA2 0.798 4.759 3.960 0.001 0.000 0.324 198 G HA3 0.798 4.759 3.960 0.001 0.000 0.324 198 G C -0.779 173.580 174.900 -0.902 0.000 1.217 198 G CA -0.832 43.507 45.100 -1.270 0.000 0.989 198 G HN 0.611 nan 8.290 nan 0.000 0.490 199 R N -0.575 119.566 120.500 -0.598 0.000 4.264 199 R HA 0.266 4.606 4.340 0.001 0.000 0.269 199 R C -2.075 174.175 176.300 -0.083 0.000 1.051 199 R CA -0.404 55.548 56.100 -0.246 0.000 1.332 199 R CB 1.222 31.399 30.300 -0.205 0.000 1.251 199 R HN 0.451 nan 8.270 nan 0.000 0.538 200 V N 5.349 125.243 119.914 -0.034 0.000 2.328 200 V HA 0.397 4.517 4.120 0.001 0.000 0.278 200 V C -0.114 175.843 176.094 -0.229 0.000 1.021 200 V CA -0.616 61.629 62.300 -0.092 0.000 0.838 200 V CB 1.627 33.415 31.823 -0.059 0.000 0.999 200 V HN 0.441 nan 8.190 nan 0.000 0.447 201 V N 6.498 126.261 119.914 -0.251 0.000 2.394 201 V HA 0.473 4.593 4.120 0.001 0.000 0.282 201 V C 0.018 175.860 176.094 -0.421 0.000 1.031 201 V CA -0.420 61.676 62.300 -0.340 0.000 0.881 201 V CB 1.594 33.271 31.823 -0.243 0.000 0.982 201 V HN 0.895 nan 8.190 nan 0.000 0.451 202 M N 4.912 124.095 119.600 -0.696 0.000 2.205 202 M HA 0.518 4.998 4.480 0.001 0.000 0.344 202 M C -0.556 175.447 176.300 -0.495 0.000 1.085 202 M CA -0.519 54.406 55.300 -0.625 0.000 1.001 202 M CB 1.062 33.175 32.600 -0.811 0.000 1.626 202 M HN 0.556 nan 8.290 nan 0.000 0.442 203 K N 2.643 122.906 120.400 -0.228 0.000 2.240 203 K HA 0.388 4.709 4.320 0.001 0.000 0.271 203 K C -1.106 175.413 176.600 -0.134 0.000 1.018 203 K CA -0.296 55.855 56.287 -0.227 0.000 0.874 203 K CB 1.246 33.509 32.500 -0.395 0.000 1.098 203 K HN 0.650 nan 8.250 nan 0.000 0.458 204 S N 4.625 120.251 115.700 -0.124 0.000 2.718 204 S HA 0.306 4.776 4.470 0.001 0.000 0.294 204 S C -0.970 173.644 174.600 0.024 0.000 1.157 204 S CA -0.674 57.524 58.200 -0.002 0.000 1.121 204 S CB 0.212 63.539 63.200 0.211 0.000 1.015 204 S HN 0.614 nan 8.310 nan 0.000 0.479 205 Y N 5.950 126.230 120.300 -0.033 0.000 2.849 205 Y HA 0.419 4.969 4.550 0.001 0.000 0.356 205 Y C 0.277 175.838 175.900 -0.564 0.000 1.236 205 Y CA -1.041 56.731 58.100 -0.546 0.000 1.508 205 Y CB 0.252 38.377 38.460 -0.559 0.000 1.619 205 Y HN 0.660 nan 8.280 nan 0.000 0.513 206 L N -0.864 120.377 121.223 0.030 0.000 2.371 206 L HA 0.873 5.213 4.340 0.001 0.000 0.262 206 L C -0.535 176.580 176.870 0.408 0.000 1.006 206 L CA -0.971 53.969 54.840 0.167 0.000 0.818 206 L CB 2.333 44.453 42.059 0.100 0.000 1.354 206 L HN 0.128 nan 8.230 nan 0.000 0.415 207 S N 0.634 116.555 115.700 0.367 0.000 2.593 207 S HA 0.979 5.450 4.470 0.001 0.000 0.297 207 S C 0.233 175.050 174.600 0.362 0.000 1.112 207 S CA 0.153 58.569 58.200 0.360 0.000 1.043 207 S CB 1.398 64.755 63.200 0.261 0.000 1.054 207 S HN 2.041 nan 8.310 nan 0.000 0.516 208 G N 1.045 109.989 108.800 0.241 0.000 2.548 208 G HA2 -0.008 3.952 3.960 0.001 0.000 0.208 208 G HA3 -0.008 3.952 3.960 0.001 0.000 0.208 208 G C -0.672 174.322 174.900 0.158 0.000 1.308 208 G CA -0.168 45.043 45.100 0.185 0.000 0.924 208 G HN 0.989 nan 8.290 nan 0.000 0.540 209 M N 2.684 122.354 119.600 0.117 0.000 2.901 209 M HA 0.441 4.921 4.480 0.001 0.000 0.294 209 M C -2.227 174.124 176.300 0.085 0.000 1.255 209 M CA -2.500 52.867 55.300 0.111 0.000 1.274 209 M CB 0.948 33.607 32.600 0.099 0.000 1.173 209 M HN 0.343 nan 8.290 nan 0.000 0.525 210 P HA 0.255 nan 4.420 nan 0.000 0.293 210 P C -0.969 176.339 177.300 0.013 0.000 1.313 210 P CA -0.278 62.864 63.100 0.070 0.000 0.787 210 P CB 0.731 32.508 31.700 0.129 0.000 0.910 211 E N 2.696 122.886 120.200 -0.016 0.000 2.152 211 E HA 0.321 4.672 4.350 0.001 0.000 0.285 211 E C -0.606 175.932 176.600 -0.102 0.000 1.043 211 E CA -0.545 55.798 56.400 -0.096 0.000 0.839 211 E CB 0.054 29.681 29.700 -0.122 0.000 1.069 211 E HN 0.534 nan 8.360 nan 0.000 0.399 212 C N 3.131 122.267 119.300 -0.273 0.000 2.456 212 C HA 0.641 5.101 4.460 0.001 0.000 0.325 212 C C -0.227 174.580 174.990 -0.305 0.000 1.217 212 C CA -1.278 57.598 59.018 -0.237 0.000 1.687 212 C CB 0.720 28.334 27.740 -0.210 0.000 2.270 212 C HN 0.737 nan 8.230 nan 0.000 0.499 213 K N 1.377 121.781 120.400 0.007 0.000 2.159 213 K HA 0.568 4.889 4.320 0.001 0.000 0.266 213 K C -1.600 175.238 176.600 0.397 0.000 0.975 213 K CA -0.452 55.951 56.287 0.194 0.000 0.865 213 K CB 1.003 33.649 32.500 0.243 0.000 1.087 213 K HN 0.847 nan 8.250 nan 0.000 0.446 214 F N 3.714 123.802 119.950 0.229 0.000 2.564 214 F HA 0.388 4.915 4.527 0.001 0.000 0.368 214 F C -0.092 175.630 175.800 -0.130 0.000 1.127 214 F CA -0.742 57.339 58.000 0.135 0.000 1.170 214 F CB 0.880 40.094 39.000 0.357 0.000 1.397 214 F HN 0.636 nan 8.300 nan 0.000 0.493 215 G N 7.233 115.361 108.800 -1.120 0.000 2.364 215 G HA2 0.423 4.384 3.960 0.001 0.000 0.267 215 G HA3 0.423 4.384 3.960 0.001 0.000 0.267 215 G C -0.403 173.845 174.900 -1.085 0.000 1.233 215 G CA -0.624 43.651 45.100 -1.375 0.000 0.885 215 G HN 0.743 nan 8.290 nan 0.000 0.490 216 M N 1.841 121.034 119.600 -0.680 0.000 2.852 216 M HA 0.582 5.062 4.480 0.001 0.000 0.301 216 M C -0.113 176.074 176.300 -0.187 0.000 1.229 216 M CA -1.294 53.755 55.300 -0.418 0.000 0.832 216 M CB 1.639 34.038 32.600 -0.334 0.000 1.726 216 M HN 0.451 nan 8.290 nan 0.000 0.497 217 N N 0.256 118.904 118.700 -0.086 0.000 2.364 217 N HA 0.120 4.860 4.740 0.001 0.000 0.264 217 N C -0.246 175.245 175.510 -0.032 0.000 1.263 217 N CA -0.124 52.905 53.050 -0.035 0.000 0.959 217 N CB 0.148 38.637 38.487 0.004 0.000 1.204 217 N HN 0.777 nan 8.380 nan 0.000 0.550 218 D N -0.211 120.176 120.400 -0.023 0.000 1.544 218 D HA -0.151 4.489 4.640 0.001 0.000 0.318 218 D C 0.366 176.670 176.300 0.005 0.000 1.307 218 D CA 1.408 55.387 54.000 -0.035 0.000 1.092 218 D CB -0.088 40.718 40.800 0.011 0.000 1.993 218 D HN 0.632 nan 8.370 nan 0.000 0.653 219 K N -1.956 118.469 120.400 0.041 0.000 3.596 219 K HA -0.176 4.144 4.320 0.001 0.000 0.295 219 K C -0.466 176.167 176.600 0.055 0.000 1.230 219 K CA 1.237 57.557 56.287 0.055 0.000 1.029 219 K CB -0.981 31.546 32.500 0.045 0.000 1.303 219 K HN 0.387 nan 8.250 nan 0.000 0.442 220 I N -0.533 120.078 120.570 0.069 0.000 2.769 220 I HA 0.509 4.680 4.170 0.001 0.000 0.298 220 I C -0.483 175.736 176.117 0.171 0.000 1.128 220 I CA -1.411 59.962 61.300 0.122 0.000 1.031 220 I CB 2.536 40.601 38.000 0.108 0.000 1.235 220 I HN -0.269 nan 8.210 nan 0.000 0.423 221 V N 4.252 124.285 119.914 0.199 0.000 3.078 221 V HA 0.479 4.599 4.120 0.001 0.000 0.311 221 V C -0.070 176.151 176.094 0.212 0.000 1.138 221 V CA -0.604 61.800 62.300 0.174 0.000 1.007 221 V CB 2.488 34.382 31.823 0.117 0.000 1.045 221 V HN 0.472 nan 8.190 nan 0.000 0.432 233 T N -1.506 113.036 114.554 -0.020 0.000 2.861 233 T HA 0.438 4.789 4.350 0.001 0.000 0.287 233 T C -0.227 174.456 174.700 -0.028 0.000 1.003 233 T CA -0.448 61.638 62.100 -0.023 0.000 0.977 233 T CB 1.083 69.936 68.868 -0.026 0.000 0.996 233 T HN 0.366 nan 8.240 nan 0.000 0.448 234 S N 3.726 119.411 115.700 -0.026 0.000 3.024 234 S HA 0.150 4.620 4.470 0.001 0.000 0.316 234 S C 0.441 175.025 174.600 -0.027 0.000 1.197 234 S CA -0.686 57.496 58.200 -0.029 0.000 1.097 234 S CB -0.542 62.643 63.200 -0.025 0.000 1.471 234 S HN 0.992 nan 8.310 nan 0.000 0.543 235 K N 2.359 122.742 120.400 -0.028 0.000 4.597 235 K HA -0.207 4.113 4.320 0.001 0.000 0.315 235 K C -0.653 175.944 176.600 -0.005 0.000 0.687 235 K CA 0.676 56.957 56.287 -0.011 0.000 0.807 235 K CB -1.062 31.435 32.500 -0.006 0.000 2.012 235 K HN 0.749 nan 8.250 nan 0.000 0.351 236 S N 0.977 116.671 115.700 -0.010 0.000 2.851 236 S HA 0.894 5.365 4.470 0.001 0.000 0.313 236 S C -0.258 174.335 174.600 -0.012 0.000 1.163 236 S CA -0.435 57.760 58.200 -0.008 0.000 0.850 236 S CB 2.070 65.261 63.200 -0.015 0.000 1.245 236 S HN 1.050 nan 8.310 nan 0.000 0.558 237 G N 0.426 109.220 108.800 -0.010 0.000 2.650 237 G HA2 0.250 4.211 3.960 0.001 0.000 0.686 237 G HA3 0.250 4.211 3.960 0.001 0.000 0.686 237 G C -1.301 173.600 174.900 0.003 0.000 1.205 237 G CA -0.591 44.501 45.100 -0.013 0.000 0.781 237 G HN 0.677 nan 8.290 nan 0.000 0.648 238 K N 0.675 121.075 120.400 -0.001 0.000 2.578 238 K HA 0.461 4.781 4.320 0.001 0.000 0.263 238 K C 0.272 176.872 176.600 -0.001 0.000 0.973 238 K CA -0.240 56.051 56.287 0.006 0.000 0.909 238 K CB 0.783 33.285 32.500 0.004 0.000 1.326 238 K HN 1.023 nan 8.250 nan 0.000 0.440 239 Q N 0.366 120.166 119.800 0.000 0.000 2.475 239 Q HA -0.199 4.141 4.340 0.001 0.000 0.280 239 Q C -1.274 174.721 176.000 -0.009 0.000 1.234 239 Q CA 1.374 57.175 55.803 -0.004 0.000 0.873 239 Q CB -1.505 27.229 28.738 -0.006 0.000 1.256 239 Q HN 0.576 nan 8.270 nan 0.000 0.475 240 S N -1.088 114.605 115.700 -0.013 0.000 2.540 240 S HA 0.747 5.217 4.470 0.001 0.000 0.275 240 S C -0.597 173.977 174.600 -0.043 0.000 1.123 240 S CA -1.064 57.121 58.200 -0.025 0.000 0.907 240 S CB 1.618 64.802 63.200 -0.028 0.000 1.081 240 S HN 0.157 nan 8.310 nan 0.000 0.476 241 I N 3.006 123.549 120.570 -0.044 0.000 2.352 241 I HA 0.486 4.656 4.170 0.001 0.000 0.290 241 I C 0.842 176.904 176.117 -0.092 0.000 1.036 241 I CA -0.314 60.956 61.300 -0.051 0.000 1.336 241 I CB 0.856 38.840 38.000 -0.027 0.000 1.407 241 I HN 0.914 nan 8.210 nan 0.000 0.497 242 A N 7.922 130.655 122.820 -0.146 0.000 2.404 242 A HA 0.566 4.886 4.320 0.001 0.000 0.273 242 A C -0.157 177.375 177.584 -0.087 0.000 1.144 242 A CA -0.266 51.636 52.037 -0.225 0.000 0.806 242 A CB -0.522 18.200 19.000 -0.463 0.000 1.080 242 A HN 0.638 nan 8.150 nan 0.000 0.509 243 I N 0.023 120.558 120.570 -0.059 0.000 2.404 243 I HA 0.577 4.747 4.170 0.001 0.000 0.293 243 I C -0.726 175.408 176.117 0.028 0.000 0.992 243 I CA -0.924 60.376 61.300 -0.001 0.000 1.149 243 I CB 1.439 39.441 38.000 0.005 0.000 1.315 243 I HN 0.464 nan 8.210 nan 0.000 0.446 244 D N 4.082 124.520 120.400 0.065 0.000 2.400 244 D HA 0.399 5.039 4.640 0.001 0.000 0.238 244 D C -0.379 175.980 176.300 0.097 0.000 1.157 244 D CA 0.674 54.734 54.000 0.100 0.000 0.889 244 D CB 0.513 41.389 40.800 0.126 0.000 1.199 244 D HN 0.723 nan 8.370 nan 0.000 0.436 245 D N -1.034 119.436 120.400 0.117 0.000 2.792 245 D HA 0.506 5.146 4.640 0.001 0.000 0.335 245 D C -1.801 174.572 176.300 0.122 0.000 1.353 245 D CA -0.409 53.654 54.000 0.104 0.000 0.839 245 D CB 1.560 42.401 40.800 0.068 0.000 1.396 245 D HN 0.417 nan 8.370 nan 0.000 0.479 246 C N 0.044 119.396 119.300 0.087 0.000 3.254 246 C HA 0.660 5.120 4.460 0.001 0.000 0.405 246 C C -1.762 173.211 174.990 -0.029 0.000 1.027 246 C CA -0.096 58.930 59.018 0.013 0.000 1.192 246 C CB 0.795 28.537 27.740 0.004 0.000 1.567 246 C HN 0.517 nan 8.230 nan 0.000 0.582 247 T N 5.172 119.614 114.554 -0.187 0.000 3.031 247 T HA 0.602 4.952 4.350 0.001 0.000 0.305 247 T C -0.821 173.753 174.700 -0.210 0.000 0.985 247 T CA -0.058 61.997 62.100 -0.076 0.000 1.008 247 T CB 0.424 69.272 68.868 -0.034 0.000 1.005 247 T HN 0.409 nan 8.240 nan 0.000 0.444 248 F N 1.324 121.264 119.950 -0.017 0.000 2.403 248 F HA 0.463 4.990 4.527 0.001 0.000 0.326 248 F C 1.265 177.072 175.800 0.013 0.000 1.099 248 F CA -1.095 56.897 58.000 -0.013 0.000 1.036 248 F CB 0.486 39.452 39.000 -0.058 0.000 1.336 248 F HN 0.464 nan 8.300 nan 0.000 0.497 249 H N 0.942 120.100 119.070 0.147 0.000 2.546 249 H HA 0.069 4.625 4.556 0.001 0.000 0.365 249 H C 0.613 175.948 175.328 0.010 0.000 1.220 249 H CA -0.370 55.709 56.048 0.052 0.000 1.386 249 H CB 1.397 31.178 29.762 0.032 0.000 1.510 249 H HN 0.536 nan 8.280 nan 0.000 0.591 250 Q N 2.055 121.618 119.800 -0.395 0.000 2.096 250 Q HA -0.142 4.198 4.340 0.001 0.000 0.204 250 Q C 2.463 178.422 176.000 -0.070 0.000 0.982 250 Q CA 1.679 57.345 55.803 -0.227 0.000 0.850 250 Q CB -1.219 27.322 28.738 -0.328 0.000 0.901 250 Q HN 0.691 nan 8.270 nan 0.000 0.422 251 C N -0.617 118.756 119.300 0.122 0.000 2.511 251 C HA 0.263 4.723 4.460 0.001 0.000 0.277 251 C C 1.089 176.139 174.990 0.100 0.000 1.451 251 C CA -0.881 58.167 59.018 0.050 0.000 1.735 251 C CB -1.084 26.681 27.740 0.042 0.000 1.704 251 C HN 0.029 nan 8.230 nan 0.000 0.571 252 V N 3.404 123.374 119.914 0.094 0.000 2.389 252 V HA 0.256 4.377 4.120 0.001 0.000 0.264 252 V C 0.584 176.668 176.094 -0.018 0.000 1.049 252 V CA 0.209 62.555 62.300 0.078 0.000 0.932 252 V CB 0.079 31.933 31.823 0.051 0.000 1.011 252 V HN 0.415 nan 8.190 nan 0.000 0.475 253 R N 4.956 125.469 120.500 0.023 0.000 2.242 253 R HA 0.286 4.626 4.340 0.001 0.000 0.334 253 R C 0.455 176.699 176.300 -0.093 0.000 1.071 253 R CA -0.161 55.919 56.100 -0.035 0.000 0.922 253 R CB 0.803 31.103 30.300 0.001 0.000 1.023 253 R HN 0.668 nan 8.270 nan 0.000 0.458 254 L N 1.900 123.012 121.223 -0.185 0.000 2.612 254 L HA -0.018 4.322 4.340 0.001 0.000 0.230 254 L C 2.233 179.055 176.870 -0.080 0.000 1.140 254 L CA 0.121 54.812 54.840 -0.248 0.000 0.896 254 L CB -0.174 41.661 42.059 -0.373 0.000 1.065 254 L HN 0.625 nan 8.230 nan 0.000 0.447 255 S N 1.581 117.254 115.700 -0.044 0.000 2.412 255 S HA -0.288 4.182 4.470 0.001 0.000 0.246 255 S C 1.453 176.065 174.600 0.020 0.000 1.073 255 S CA 1.884 60.078 58.200 -0.010 0.000 1.186 255 S CB -0.035 63.161 63.200 -0.006 0.000 1.084 255 S HN 0.499 nan 8.310 nan 0.000 0.434 256 K N -0.225 120.203 120.400 0.047 0.000 2.814 256 K HA 0.215 4.535 4.320 0.001 0.000 0.213 256 K C 0.262 176.937 176.600 0.126 0.000 1.113 256 K CA -0.278 56.048 56.287 0.065 0.000 1.145 256 K CB 0.082 32.614 32.500 0.054 0.000 0.948 256 K HN 0.353 nan 8.250 nan 0.000 0.464 257 F N 1.893 121.810 119.950 -0.055 0.000 2.558 257 F HA -0.032 4.495 4.527 0.001 0.000 0.298 257 F C 0.853 176.625 175.800 -0.048 0.000 1.119 257 F CA 0.931 58.898 58.000 -0.055 0.000 1.451 257 F CB 0.340 39.292 39.000 -0.080 0.000 1.091 257 F HN 0.109 nan 8.300 nan 0.000 0.563 258 D N -1.041 119.315 120.400 -0.073 0.000 2.349 258 D HA 0.006 4.647 4.640 0.001 0.000 0.224 258 D C 0.747 176.965 176.300 -0.137 0.000 1.029 258 D CA 0.440 54.343 54.000 -0.162 0.000 0.879 258 D CB 0.031 40.781 40.800 -0.084 0.000 0.906 258 D HN 0.037 nan 8.370 nan 0.000 0.528 259 S N 0.664 116.313 115.700 -0.085 0.000 2.468 259 S HA 0.132 4.603 4.470 0.001 0.000 0.190 259 S C 0.415 174.981 174.600 -0.057 0.000 1.445 259 S CA -0.444 57.720 58.200 -0.060 0.000 1.084 259 S CB -0.140 63.051 63.200 -0.014 0.000 1.175 259 S HN -0.029 nan 8.310 nan 0.000 0.484 260 E N 0.923 121.045 120.200 -0.131 0.000 4.179 260 E HA -0.351 3.999 4.350 0.001 0.000 0.195 260 E C 1.412 177.937 176.600 -0.125 0.000 1.268 260 E CA 2.678 59.000 56.400 -0.129 0.000 2.263 260 E CB -1.062 28.615 29.700 -0.038 0.000 1.863 260 E HN 0.700 nan 8.360 nan 0.000 0.334 261 R N -1.159 119.356 120.500 0.025 0.000 3.262 261 R HA 0.264 4.605 4.340 0.001 0.000 0.076 261 R C 1.121 177.551 176.300 0.216 0.000 0.789 261 R CA 1.231 57.462 56.100 0.219 0.000 2.301 261 R CB -0.475 29.837 30.300 0.019 0.000 1.525 261 R HN 0.345 nan 8.270 nan 0.000 0.473 262 S N 1.239 117.011 115.700 0.121 0.000 3.221 262 S HA -0.149 4.321 4.470 0.001 0.000 0.376 262 S C 0.220 174.927 174.600 0.178 0.000 0.880 262 S CA 0.849 59.155 58.200 0.177 0.000 1.238 262 S CB -1.526 61.771 63.200 0.161 0.000 0.848 262 S HN 0.488 nan 8.310 nan 0.000 0.447 263 I N 2.582 123.273 120.570 0.202 0.000 2.574 263 I HA 0.036 4.206 4.170 0.001 0.000 0.291 263 I C 0.702 177.057 176.117 0.395 0.000 1.131 263 I CA 0.323 61.762 61.300 0.230 0.000 1.352 263 I CB -0.329 37.840 38.000 0.281 0.000 1.431 263 I HN 0.124 nan 8.210 nan 0.000 0.543 264 S N 7.647 123.502 115.700 0.258 0.000 2.508 264 S HA 0.802 5.272 4.470 0.001 0.000 0.284 264 S C -0.408 174.362 174.600 0.283 0.000 1.192 264 S CA -0.397 57.922 58.200 0.198 0.000 1.070 264 S CB 0.779 64.022 63.200 0.072 0.000 1.004 264 S HN 0.413 nan 8.310 nan 0.000 0.493 265 F N -0.140 119.843 119.950 0.055 0.000 2.773 265 F HA 0.741 5.268 4.527 0.001 0.000 0.314 265 F C -2.095 173.711 175.800 0.010 0.000 1.160 265 F CA -1.506 56.505 58.000 0.019 0.000 0.920 265 F CB 0.717 39.745 39.000 0.047 0.000 1.323 265 F HN 0.239 nan 8.300 nan 0.000 0.457 266 I N 1.761 122.393 120.570 0.104 0.000 2.495 266 I HA 0.436 4.606 4.170 0.001 0.000 0.277 266 I C -2.772 173.376 176.117 0.052 0.000 1.045 266 I CA -2.170 59.131 61.300 0.002 0.000 1.135 266 I CB 1.086 39.078 38.000 -0.013 0.000 1.241 266 I HN 0.268 nan 8.210 nan 0.000 0.469 267 P HA 0.292 nan 4.420 nan 0.000 0.276 267 P C -2.465 174.755 177.300 -0.133 0.000 1.243 267 P CA -1.345 61.775 63.100 0.033 0.000 0.768 267 P CB -0.071 31.815 31.700 0.310 0.000 0.856 268 P HA -0.049 nan 4.420 nan 0.000 0.270 268 P C -0.239 177.072 177.300 0.018 0.000 1.216 268 P CA 0.322 63.292 63.100 -0.218 0.000 0.788 268 P CB 0.292 31.749 31.700 -0.405 0.000 0.883 269 D N -0.592 119.892 120.400 0.140 0.000 2.304 269 D HA 0.449 5.090 4.640 0.001 0.000 0.247 269 D C 0.916 177.393 176.300 0.295 0.000 1.089 269 D CA 1.096 55.248 54.000 0.255 0.000 0.910 269 D CB 0.277 41.239 40.800 0.269 0.000 1.199 269 D HN 0.628 nan 8.370 nan 0.000 0.426 270 G N 2.627 111.654 108.800 0.378 0.000 2.525 270 G HA2 -0.245 3.716 3.960 0.001 0.000 0.248 270 G HA3 -0.245 3.716 3.960 0.001 0.000 0.248 270 G C -0.250 174.789 174.900 0.232 0.000 1.238 270 G CA 0.080 45.409 45.100 0.382 0.000 0.926 270 G HN 0.783 nan 8.290 nan 0.000 0.574 271 E N 0.269 120.565 120.200 0.161 0.000 2.283 271 E HA 0.622 4.972 4.350 0.001 0.000 0.278 271 E C -0.107 176.590 176.600 0.161 0.000 1.027 271 E CA -0.599 55.830 56.400 0.049 0.000 0.843 271 E CB 0.500 30.177 29.700 -0.039 0.000 1.062 271 E HN 1.226 nan 8.360 nan 0.000 0.401 272 F N 0.327 120.226 119.950 -0.084 0.000 2.711 272 F HA 0.433 4.960 4.527 0.001 0.000 0.313 272 F C -1.177 174.549 175.800 -0.123 0.000 1.141 272 F CA -1.189 56.750 58.000 -0.101 0.000 0.941 272 F CB 1.271 40.150 39.000 -0.202 0.000 1.349 272 F HN 0.321 nan 8.300 nan 0.000 0.464 273 E N 2.046 122.296 120.200 0.084 0.000 2.014 273 E HA 0.220 4.570 4.350 0.001 0.000 0.275 273 E C 0.232 176.870 176.600 0.064 0.000 0.997 273 E CA -0.490 55.889 56.400 -0.035 0.000 0.804 273 E CB 1.411 31.136 29.700 0.041 0.000 1.090 273 E HN 0.784 nan 8.360 nan 0.000 0.401 274 L N 5.884 126.970 121.223 -0.229 0.000 2.141 274 L HA 0.022 4.362 4.340 0.001 0.000 0.209 274 L C 0.467 177.305 176.870 -0.053 0.000 1.094 274 L CA 1.573 56.334 54.840 -0.131 0.000 0.763 274 L CB -0.057 41.722 42.059 -0.468 0.000 0.908 274 L HN 0.636 nan 8.230 nan 0.000 0.437 275 M N -1.566 117.968 119.600 -0.110 0.000 2.449 275 M HA 0.375 4.855 4.480 0.001 0.000 0.291 275 M C -0.816 175.423 176.300 -0.102 0.000 1.148 275 M CA -0.800 54.384 55.300 -0.194 0.000 0.925 275 M CB 1.693 34.061 32.600 -0.387 0.000 1.767 275 M HN -0.076 nan 8.290 nan 0.000 0.503 276 R N 2.738 123.163 120.500 -0.126 0.000 2.483 276 R HA 0.772 5.112 4.340 0.001 0.000 0.303 276 R C -2.056 174.210 176.300 -0.056 0.000 0.987 276 R CA -0.299 55.730 56.100 -0.117 0.000 0.881 276 R CB 1.318 31.556 30.300 -0.103 0.000 1.177 276 R HN 0.844 nan 8.270 nan 0.000 0.451 277 Y N 0.703 120.938 120.300 -0.109 0.000 2.876 277 Y HA 0.693 5.244 4.550 0.001 0.000 0.317 277 Y C -1.278 174.619 175.900 -0.005 0.000 1.369 277 Y CA -1.538 56.520 58.100 -0.069 0.000 1.101 277 Y CB 1.236 39.654 38.460 -0.070 0.000 1.346 277 Y HN 0.602 nan 8.280 nan 0.000 0.505 278 R N 0.407 121.070 120.500 0.272 0.000 2.725 278 R HA 0.437 4.777 4.340 0.001 0.000 0.276 278 R C -2.093 174.360 176.300 0.253 0.000 1.189 278 R CA -0.392 55.830 56.100 0.203 0.000 1.083 278 R CB 1.336 31.690 30.300 0.090 0.000 1.262 278 R HN 1.021 nan 8.270 nan 0.000 0.415 279 T N 0.690 115.415 114.554 0.286 0.000 2.943 279 T HA 0.444 4.794 4.350 0.001 0.000 0.284 279 T C 0.706 175.521 174.700 0.193 0.000 1.015 279 T CA 0.297 62.529 62.100 0.221 0.000 1.042 279 T CB 1.574 70.572 68.868 0.216 0.000 1.055 279 T HN 0.777 nan 8.240 nan 0.000 0.500 280 T N 0.162 114.807 114.554 0.152 0.000 3.058 280 T HA 0.383 4.733 4.350 0.001 0.000 0.278 280 T C 1.071 175.828 174.700 0.095 0.000 0.974 280 T CA -0.394 61.788 62.100 0.136 0.000 0.893 280 T CB 0.172 69.104 68.868 0.106 0.000 1.138 280 T HN 0.543 nan 8.240 nan 0.000 0.529 281 K N 1.528 121.984 120.400 0.094 0.000 2.558 281 K HA 0.194 4.514 4.320 0.001 0.000 0.191 281 K C 0.107 176.741 176.600 0.057 0.000 1.085 281 K CA 0.174 56.497 56.287 0.060 0.000 1.163 281 K CB 0.005 32.553 32.500 0.081 0.000 1.559 281 K HN 0.061 nan 8.250 nan 0.000 0.466 282 D N 1.968 122.414 120.400 0.078 0.000 2.845 282 D HA 0.133 4.774 4.640 0.001 0.000 0.235 282 D C -0.464 175.878 176.300 0.070 0.000 1.158 282 D CA 0.297 54.334 54.000 0.061 0.000 0.990 282 D CB -0.422 40.424 40.800 0.076 0.000 1.094 282 D HN 0.175 nan 8.370 nan 0.000 0.486 283 I N 1.421 122.037 120.570 0.078 0.000 2.529 283 I HA 0.010 4.181 4.170 0.001 0.000 0.284 283 I C 0.942 177.122 176.117 0.104 0.000 1.082 283 I CA -0.372 60.993 61.300 0.109 0.000 1.406 283 I CB 1.256 39.325 38.000 0.116 0.000 1.405 283 I HN -0.018 nan 8.210 nan 0.000 0.548 284 I N 7.915 128.570 120.570 0.141 0.000 2.206 284 I HA 0.155 4.325 4.170 0.001 0.000 0.292 284 I C 0.149 176.405 176.117 0.232 0.000 1.156 284 I CA -0.252 61.129 61.300 0.135 0.000 1.356 284 I CB -0.891 37.161 38.000 0.087 0.000 1.494 284 I HN 0.417 nan 8.210 nan 0.000 0.601 285 L N 6.752 128.099 121.223 0.206 0.000 2.667 285 L HA -0.048 4.292 4.340 0.001 0.000 0.278 285 L C -1.009 176.035 176.870 0.291 0.000 1.217 285 L CA -0.494 54.530 54.840 0.307 0.000 0.935 285 L CB 0.032 42.231 42.059 0.234 0.000 1.193 285 L HN 0.228 nan 8.230 nan 0.000 0.493 286 P HA -0.012 nan 4.420 nan 0.000 0.222 286 P C -0.447 176.686 177.300 -0.279 0.000 1.153 286 P CA 1.064 64.227 63.100 0.104 0.000 0.798 286 P CB 0.328 31.894 31.700 -0.224 0.000 0.796 287 F N -1.344 118.662 119.950 0.093 0.000 2.569 287 F HA 0.425 4.953 4.527 0.001 0.000 0.312 287 F C 0.564 176.479 175.800 0.192 0.000 1.109 287 F CA -1.124 56.906 58.000 0.050 0.000 0.919 287 F CB 1.954 40.899 39.000 -0.091 0.000 1.211 287 F HN -0.481 nan 8.300 nan 0.000 0.446 288 R N 2.314 122.980 120.500 0.276 0.000 2.312 288 R HA 0.711 5.051 4.340 0.001 0.000 0.311 288 R C -1.680 174.750 176.300 0.217 0.000 1.004 288 R CA -0.447 55.777 56.100 0.207 0.000 0.902 288 R CB 1.253 31.616 30.300 0.105 0.000 1.073 288 R HN 0.543 nan 8.270 nan 0.000 0.457 289 V N 7.114 127.146 119.914 0.196 0.000 2.383 289 V HA 0.292 4.413 4.120 0.001 0.000 0.275 289 V C 0.202 176.363 176.094 0.111 0.000 1.036 289 V CA -0.481 61.914 62.300 0.159 0.000 0.889 289 V CB 1.355 33.277 31.823 0.165 0.000 0.985 289 V HN 0.712 nan 8.190 nan 0.000 0.459 290 I N 8.300 128.933 120.570 0.104 0.000 2.307 290 I HA 0.328 4.499 4.170 0.001 0.000 0.287 290 I C -2.439 173.722 176.117 0.073 0.000 1.054 290 I CA -1.710 59.635 61.300 0.076 0.000 1.218 290 I CB 1.660 39.699 38.000 0.066 0.000 1.398 290 I HN 0.443 nan 8.210 nan 0.000 0.475 291 P HA 0.321 nan 4.420 nan 0.000 0.298 291 P C -0.686 176.644 177.300 0.049 0.000 1.365 291 P CA -0.319 62.817 63.100 0.060 0.000 0.835 291 P CB 0.796 32.527 31.700 0.053 0.000 0.948 292 L N 4.081 125.332 121.223 0.047 0.000 2.417 292 L HA 0.336 4.676 4.340 0.001 0.000 0.258 292 L C 0.832 177.729 176.870 0.046 0.000 1.088 292 L CA -0.772 54.091 54.840 0.040 0.000 0.975 292 L CB 0.832 42.909 42.059 0.030 0.000 1.341 292 L HN 0.174 nan 8.230 nan 0.000 0.431 293 V N 3.284 123.234 119.914 0.060 0.000 3.697 293 V HA 0.402 4.522 4.120 0.001 0.000 0.285 293 V C 0.081 176.211 176.094 0.059 0.000 1.041 293 V CA -0.082 62.266 62.300 0.079 0.000 1.045 293 V CB 1.586 33.479 31.823 0.118 0.000 1.227 293 V HN 0.919 nan 8.190 nan 0.000 0.448 294 R N 1.536 122.074 120.500 0.064 0.000 3.776 294 R HA 0.187 4.527 4.340 0.001 0.000 0.314 294 R C -1.329 174.991 176.300 0.033 0.000 0.920 294 R CA -0.024 56.100 56.100 0.040 0.000 1.117 294 R CB 0.078 30.392 30.300 0.023 0.000 1.365 294 R HN 0.764 nan 8.270 nan 0.000 0.437 295 E N 3.059 123.281 120.200 0.036 0.000 2.001 295 E HA 0.152 4.502 4.350 0.001 0.000 0.279 295 E C -0.485 176.116 176.600 0.003 0.000 1.045 295 E CA -0.406 56.007 56.400 0.020 0.000 0.833 295 E CB 1.502 31.225 29.700 0.038 0.000 1.077 295 E HN 0.337 nan 8.360 nan 0.000 0.397 296 V N 5.038 124.945 119.914 -0.012 0.000 2.223 296 V HA 0.407 4.528 4.120 0.001 0.000 0.249 296 V C 0.524 176.603 176.094 -0.024 0.000 1.233 296 V CA 0.673 62.963 62.300 -0.016 0.000 1.131 296 V CB -1.057 30.754 31.823 -0.020 0.000 1.298 296 V HN 0.829 nan 8.190 nan 0.000 0.498 297 G N 6.651 115.441 108.800 -0.017 0.000 2.668 297 G HA2 -0.323 3.638 3.960 0.001 0.000 0.266 297 G HA3 -0.323 3.638 3.960 0.001 0.000 0.266 297 G C 0.421 175.301 174.900 -0.034 0.000 1.328 297 G CA 0.488 45.575 45.100 -0.021 0.000 0.911 297 G HN 0.821 nan 8.290 nan 0.000 0.567 298 R N -0.346 120.131 120.500 -0.038 0.000 2.297 298 R HA 0.128 4.468 4.340 0.001 0.000 0.197 298 R C 2.736 178.993 176.300 -0.070 0.000 0.943 298 R CA 1.067 57.133 56.100 -0.057 0.000 1.038 298 R CB -0.222 30.049 30.300 -0.047 0.000 0.957 298 R HN 0.692 nan 8.270 nan 0.000 0.484 299 T N 1.240 115.759 114.554 -0.058 0.000 2.542 299 T HA -0.158 4.193 4.350 0.001 0.000 0.257 299 T C 0.908 175.561 174.700 -0.077 0.000 1.111 299 T CA 1.133 63.197 62.100 -0.061 0.000 1.203 299 T CB 0.106 68.946 68.868 -0.047 0.000 0.866 299 T HN 0.308 nan 8.240 nan 0.000 0.399 300 K N -0.151 120.207 120.400 -0.070 0.000 2.303 300 K HA 0.663 4.984 4.320 0.001 0.000 0.233 300 K C -1.573 174.979 176.600 -0.080 0.000 1.046 300 K CA -1.160 55.079 56.287 -0.080 0.000 0.895 300 K CB 1.462 33.923 32.500 -0.066 0.000 1.220 300 K HN 0.341 nan 8.250 nan 0.000 0.470 301 L N 1.211 122.385 121.223 -0.081 0.000 2.596 301 L HA 0.253 4.593 4.340 0.001 0.000 0.265 301 L C -1.669 175.179 176.870 -0.038 0.000 0.962 301 L CA -0.131 54.670 54.840 -0.066 0.000 0.891 301 L CB 1.838 43.825 42.059 -0.121 0.000 1.248 301 L HN 0.831 nan 8.230 nan 0.000 0.410 302 E N 4.893 125.083 120.200 -0.016 0.000 2.081 302 E HA 0.541 4.892 4.350 0.001 0.000 0.276 302 E C -1.333 175.273 176.600 0.010 0.000 0.950 302 E CA -0.829 55.564 56.400 -0.011 0.000 0.776 302 E CB 1.860 31.550 29.700 -0.017 0.000 1.094 302 E HN 0.357 nan 8.360 nan 0.000 0.402 303 V N 3.751 123.672 119.914 0.011 0.000 2.427 303 V HA 0.347 4.468 4.120 0.001 0.000 0.286 303 V C -0.075 176.019 176.094 -0.000 0.000 1.034 303 V CA -0.689 61.628 62.300 0.029 0.000 0.893 303 V CB 1.481 33.337 31.823 0.055 0.000 0.982 303 V HN 0.679 nan 8.190 nan 0.000 0.452 304 K N 3.546 123.951 120.400 0.008 0.000 2.376 304 K HA 0.765 5.086 4.320 0.001 0.000 0.257 304 K C -1.810 174.800 176.600 0.018 0.000 0.939 304 K CA -0.466 55.816 56.287 -0.008 0.000 0.809 304 K CB 2.042 34.539 32.500 -0.005 0.000 1.121 304 K HN 0.477 nan 8.250 nan 0.000 0.425 305 V N 4.494 124.416 119.914 0.013 0.000 2.531 305 V HA 0.384 4.504 4.120 0.001 0.000 0.301 305 V C -0.629 175.542 176.094 0.127 0.000 1.034 305 V CA -0.924 61.424 62.300 0.080 0.000 0.865 305 V CB 1.819 33.713 31.823 0.119 0.000 0.995 305 V HN 0.552 nan 8.190 nan 0.000 0.424 306 V N 6.029 126.028 119.914 0.142 0.000 2.532 306 V HA 0.587 4.707 4.120 0.001 0.000 0.295 306 V C -0.159 176.052 176.094 0.195 0.000 1.041 306 V CA -0.582 61.819 62.300 0.168 0.000 0.926 306 V CB 1.865 33.753 31.823 0.109 0.000 0.992 306 V HN 0.817 nan 8.190 nan 0.000 0.457 307 I N 1.014 121.709 120.570 0.208 0.000 2.436 307 I HA 0.664 4.834 4.170 0.001 0.000 0.289 307 I C -0.670 175.545 176.117 0.164 0.000 1.010 307 I CA -0.704 60.697 61.300 0.168 0.000 1.098 307 I CB 1.548 39.588 38.000 0.066 0.000 1.266 307 I HN 0.513 nan 8.210 nan 0.000 0.434 308 K N 5.107 125.608 120.400 0.168 0.000 2.293 308 K HA 0.410 4.730 4.320 0.001 0.000 0.267 308 K C -0.163 176.445 176.600 0.013 0.000 1.010 308 K CA -0.456 55.871 56.287 0.066 0.000 0.875 308 K CB 1.318 33.834 32.500 0.027 0.000 1.106 308 K HN 0.887 nan 8.250 nan 0.000 0.450 309 S N 2.772 118.371 115.700 -0.168 0.000 2.565 309 S HA 0.214 4.685 4.470 0.001 0.000 0.274 309 S C 0.011 174.170 174.600 -0.736 0.000 1.309 309 S CA -0.595 57.161 58.200 -0.740 0.000 1.043 309 S CB 0.708 63.376 63.200 -0.887 0.000 0.939 309 S HN 0.771 nan 8.310 nan 0.000 0.504 310 N N 0.284 118.465 118.700 -0.864 0.000 2.471 310 N HA 0.218 4.958 4.740 0.001 0.000 0.270 310 N C -0.632 174.633 175.510 -0.408 0.000 1.490 310 N CA -0.753 51.990 53.050 -0.510 0.000 0.850 310 N CB -0.579 37.757 38.487 -0.251 0.000 1.411 310 N HN 0.589 nan 8.380 nan 0.000 0.488 311 F N -0.470 119.303 119.950 -0.296 0.000 2.291 311 F HA 0.576 5.104 4.527 0.001 0.000 0.305 311 F C 1.161 176.795 175.800 -0.277 0.000 1.171 311 F CA -1.549 56.223 58.000 -0.379 0.000 1.090 311 F CB 0.405 39.131 39.000 -0.456 0.000 1.436 311 F HN -0.243 nan 8.300 nan 0.000 0.509 312 K N 0.842 121.215 120.400 -0.044 0.000 2.414 312 K HA 0.119 4.440 4.320 0.001 0.000 0.272 312 K C -1.980 174.634 176.600 0.022 0.000 0.993 312 K CA -1.038 55.218 56.287 -0.053 0.000 0.964 312 K CB 0.511 32.964 32.500 -0.078 0.000 0.925 312 K HN 0.240 nan 8.250 nan 0.000 0.487 313 P HA -0.053 nan 4.420 nan 0.000 0.223 313 P C -0.068 177.256 177.300 0.040 0.000 1.151 313 P CA 0.913 64.010 63.100 -0.006 0.000 0.787 313 P CB 0.365 32.048 31.700 -0.029 0.000 0.788 314 S N -0.626 115.094 115.700 0.034 0.000 2.660 314 S HA 0.090 4.561 4.470 0.001 0.000 0.228 314 S C 0.578 175.216 174.600 0.062 0.000 0.966 314 S CA 0.387 58.609 58.200 0.038 0.000 0.940 314 S CB -1.023 62.189 63.200 0.020 0.000 0.773 314 S HN 0.047 nan 8.310 nan 0.000 0.535 315 L N -2.031 119.256 121.223 0.108 0.000 2.465 315 L HA 0.637 4.977 4.340 0.001 0.000 0.257 315 L C -0.986 175.990 176.870 0.175 0.000 0.988 315 L CA -0.864 54.046 54.840 0.117 0.000 0.827 315 L CB 0.881 42.994 42.059 0.090 0.000 1.397 315 L HN -0.176 nan 8.230 nan 0.000 0.410 316 L N 2.063 123.345 121.223 0.098 0.000 2.298 316 L HA 0.817 5.157 4.340 0.001 0.000 0.284 316 L C 0.347 177.232 176.870 0.026 0.000 1.013 316 L CA -0.619 54.287 54.840 0.109 0.000 0.824 316 L CB 1.711 43.814 42.059 0.073 0.000 1.221 316 L HN 1.062 nan 8.230 nan 0.000 0.418 317 A N 4.727 127.597 122.820 0.084 0.000 2.386 317 A HA 0.507 4.827 4.320 0.001 0.000 0.248 317 A C -0.200 177.436 177.584 0.087 0.000 1.082 317 A CA -0.019 52.049 52.037 0.051 0.000 0.789 317 A CB 0.751 19.936 19.000 0.309 0.000 1.025 317 A HN 0.818 nan 8.150 nan 0.000 0.490 318 Q N -0.577 119.259 119.800 0.059 0.000 2.605 318 Q HA 0.432 4.772 4.340 0.001 0.000 0.296 318 Q C -0.903 175.107 176.000 0.018 0.000 1.056 318 Q CA -1.121 54.700 55.803 0.030 0.000 0.778 318 Q CB 1.616 30.358 28.738 0.008 0.000 1.497 318 Q HN 0.723 nan 8.270 nan 0.000 0.443 319 K N 0.769 121.161 120.400 -0.013 0.000 3.156 319 K HA -0.201 4.119 4.320 0.001 0.000 0.266 319 K C -0.765 175.807 176.600 -0.047 0.000 0.966 319 K CA 0.316 56.584 56.287 -0.033 0.000 0.719 319 K CB -1.460 31.019 32.500 -0.035 0.000 1.333 319 K HN 0.405 nan 8.250 nan 0.000 0.468 320 I N 1.315 121.838 120.570 -0.079 0.000 2.441 320 I HA 0.080 4.251 4.170 0.001 0.000 0.287 320 I C 0.646 176.648 176.117 -0.192 0.000 1.049 320 I CA 0.135 61.344 61.300 -0.152 0.000 1.381 320 I CB 0.880 38.722 38.000 -0.263 0.000 1.409 320 I HN 0.124 nan 8.210 nan 0.000 0.523 321 E N 5.111 125.211 120.200 -0.167 0.000 2.266 321 E HA 0.605 4.956 4.350 0.001 0.000 0.268 321 E C -1.458 175.073 176.600 -0.115 0.000 0.879 321 E CA -0.769 55.554 56.400 -0.128 0.000 0.762 321 E CB 3.184 32.843 29.700 -0.068 0.000 1.199 321 E HN 0.221 nan 8.360 nan 0.000 0.422 322 V N 2.757 122.647 119.914 -0.041 0.000 2.482 322 V HA 0.341 4.462 4.120 0.001 0.000 0.295 322 V C -0.443 175.733 176.094 0.138 0.000 1.026 322 V CA -0.695 61.638 62.300 0.055 0.000 0.856 322 V CB 1.719 33.622 31.823 0.134 0.000 1.001 322 V HN 0.537 nan 8.190 nan 0.000 0.424 323 R N 4.861 125.422 120.500 0.101 0.000 2.278 323 R HA 0.546 4.886 4.340 0.001 0.000 0.322 323 R C -1.069 175.296 176.300 0.109 0.000 1.058 323 R CA -0.618 55.540 56.100 0.097 0.000 0.991 323 R CB 0.466 30.799 30.300 0.054 0.000 1.140 323 R HN 0.632 nan 8.270 nan 0.000 0.518 324 I N 7.369 128.021 120.570 0.138 0.000 2.379 324 I HA 0.183 4.354 4.170 0.001 0.000 0.290 324 I C -1.744 174.467 176.117 0.157 0.000 1.063 324 I CA -2.083 59.300 61.300 0.140 0.000 1.351 324 I CB 0.935 39.023 38.000 0.147 0.000 1.410 324 I HN 0.436 nan 8.210 nan 0.000 0.505 325 P HA 0.151 nan 4.420 nan 0.000 0.275 325 P C -0.557 176.968 177.300 0.374 0.000 1.227 325 P CA -0.344 62.876 63.100 0.200 0.000 0.781 325 P CB 0.753 32.518 31.700 0.109 0.000 0.906 326 T N 0.278 115.054 114.554 0.370 0.000 2.945 326 T HA 0.536 4.886 4.350 0.001 0.000 0.286 326 T C -2.633 172.288 174.700 0.368 0.000 1.025 326 T CA -2.783 59.537 62.100 0.367 0.000 1.039 326 T CB 0.475 69.540 68.868 0.328 0.000 1.068 326 T HN 0.137 nan 8.240 nan 0.000 0.497 327 P HA 0.085 nan 4.420 nan 0.000 0.269 327 P C 0.887 178.165 177.300 -0.036 0.000 1.217 327 P CA -0.487 62.395 63.100 -0.362 0.000 0.783 327 P CB 0.383 31.659 31.700 -0.707 0.000 0.898 328 L N 1.625 122.846 121.223 -0.003 0.000 2.291 328 L HA -0.060 4.280 4.340 0.001 0.000 0.214 328 L C 1.387 178.258 176.870 0.001 0.000 1.120 328 L CA 1.721 56.588 54.840 0.044 0.000 0.799 328 L CB -1.229 40.869 42.059 0.066 0.000 0.925 328 L HN 0.531 nan 8.230 nan 0.000 0.446 329 N N -0.767 117.895 118.700 -0.063 0.000 2.327 329 N HA -0.039 4.701 4.740 0.001 0.000 0.231 329 N C 0.128 175.585 175.510 -0.087 0.000 1.130 329 N CA -0.107 52.903 53.050 -0.067 0.000 0.845 329 N CB -0.451 37.989 38.487 -0.079 0.000 1.073 329 N HN -0.048 nan 8.380 nan 0.000 0.496 330 T N 0.651 115.163 114.554 -0.069 0.000 2.930 330 T HA 0.136 4.487 4.350 0.001 0.000 0.306 330 T C 1.233 175.881 174.700 -0.086 0.000 1.045 330 T CA 0.210 62.254 62.100 -0.094 0.000 1.134 330 T CB 1.088 69.925 68.868 -0.050 0.000 0.961 330 T HN 0.511 nan 8.240 nan 0.000 0.545 331 S N 0.818 116.441 115.700 -0.128 0.000 2.651 331 S HA 0.453 4.923 4.470 0.001 0.000 0.259 331 S C 0.537 175.051 174.600 -0.144 0.000 1.073 331 S CA 0.052 58.188 58.200 -0.107 0.000 1.090 331 S CB 0.696 63.847 63.200 -0.080 0.000 1.042 331 S HN 0.970 nan 8.310 nan 0.000 0.581 332 G N 0.516 109.198 108.800 -0.197 0.000 2.759 332 G HA2 0.576 4.536 3.960 0.001 0.000 0.297 332 G HA3 0.576 4.536 3.960 0.001 0.000 0.297 332 G C -1.935 172.811 174.900 -0.257 0.000 1.434 332 G CA -0.514 44.463 45.100 -0.204 0.000 0.980 332 G HN 0.549 nan 8.290 nan 0.000 0.531 333 V N 2.359 122.110 119.914 -0.273 0.000 2.668 333 V HA 0.673 4.794 4.120 0.001 0.000 0.304 333 V C -0.723 175.284 176.094 -0.144 0.000 1.071 333 V CA -0.801 61.353 62.300 -0.243 0.000 0.894 333 V CB 1.652 33.243 31.823 -0.387 0.000 1.008 333 V HN 0.994 nan 8.190 nan 0.000 0.425 334 Q N 4.539 124.276 119.800 -0.105 0.000 2.305 334 Q HA 0.799 5.139 4.340 0.001 0.000 0.271 334 Q C -1.272 174.682 176.000 -0.076 0.000 1.046 334 Q CA -0.626 55.130 55.803 -0.078 0.000 0.798 334 Q CB 2.664 31.362 28.738 -0.066 0.000 1.286 334 Q HN 0.764 nan 8.270 nan 0.000 0.435 335 V N 0.077 119.944 119.914 -0.078 0.000 3.177 335 V HA 0.798 4.919 4.120 0.001 0.000 0.319 335 V C -0.692 175.335 176.094 -0.111 0.000 1.125 335 V CA -0.937 61.297 62.300 -0.110 0.000 1.029 335 V CB 1.621 33.362 31.823 -0.136 0.000 1.119 335 V HN 0.752 nan 8.190 nan 0.000 0.452 336 I N 1.306 121.786 120.570 -0.150 0.000 2.542 336 I HA 0.395 4.566 4.170 0.001 0.000 0.278 336 I C -0.494 175.516 176.117 -0.179 0.000 1.069 336 I CA 0.189 61.414 61.300 -0.124 0.000 1.100 336 I CB 1.132 39.078 38.000 -0.090 0.000 1.204 336 I HN 0.657 nan 8.210 nan 0.000 0.470 337 C N 6.278 125.479 119.300 -0.165 0.000 2.347 337 C HA 0.394 4.854 4.460 0.001 0.000 0.353 337 C C 1.710 176.696 174.990 -0.006 0.000 1.273 337 C CA -0.572 58.337 59.018 -0.182 0.000 1.861 337 C CB 0.430 28.100 27.740 -0.116 0.000 2.420 337 C HN 0.696 nan 8.230 nan 0.000 0.542 338 M N 2.219 121.852 119.600 0.054 0.000 2.294 338 M HA 0.074 4.554 4.480 0.001 0.000 0.257 338 M C 1.193 177.599 176.300 0.177 0.000 1.151 338 M CA 1.385 56.754 55.300 0.115 0.000 1.088 338 M CB -1.205 31.474 32.600 0.130 0.000 1.168 338 M HN 0.536 nan 8.290 nan 0.000 0.463 339 K N 0.381 120.935 120.400 0.256 0.000 2.219 339 K HA 0.377 4.698 4.320 0.001 0.000 0.258 339 K C 0.404 177.206 176.600 0.336 0.000 1.008 339 K CA 0.592 57.011 56.287 0.220 0.000 0.928 339 K CB 0.063 32.652 32.500 0.147 0.000 0.983 339 K HN 0.608 nan 8.250 nan 0.000 0.484 340 G N 1.352 110.281 108.800 0.215 0.000 2.796 340 G HA2 -0.273 3.687 3.960 0.001 0.000 0.226 340 G HA3 -0.273 3.687 3.960 0.001 0.000 0.226 340 G C -0.955 174.119 174.900 0.290 0.000 1.381 340 G CA -0.255 44.983 45.100 0.230 0.000 0.867 340 G HN 0.555 nan 8.290 nan 0.000 0.552 341 K N -0.732 119.831 120.400 0.272 0.000 2.395 341 K HA 0.827 5.148 4.320 0.001 0.000 0.247 341 K C -0.123 176.650 176.600 0.289 0.000 0.973 341 K CA 0.032 56.453 56.287 0.222 0.000 0.828 341 K CB 1.930 34.504 32.500 0.123 0.000 1.272 341 K HN 1.729 nan 8.250 nan 0.000 0.439 342 A N 2.311 125.238 122.820 0.179 0.000 2.475 342 A HA 0.677 4.998 4.320 0.001 0.000 0.301 342 A C -1.721 175.927 177.584 0.107 0.000 1.059 342 A CA -0.908 51.228 52.037 0.165 0.000 0.710 342 A CB 1.199 20.248 19.000 0.082 0.000 1.288 342 A HN 0.689 nan 8.150 nan 0.000 0.408 343 K N 1.005 121.473 120.400 0.114 0.000 2.422 343 K HA 0.549 4.869 4.320 0.001 0.000 0.251 343 K C -1.625 175.058 176.600 0.139 0.000 0.933 343 K CA -0.649 55.700 56.287 0.104 0.000 0.798 343 K CB 2.047 34.590 32.500 0.072 0.000 1.238 343 K HN 0.593 nan 8.250 nan 0.000 0.428 344 Y N 1.780 122.094 120.300 0.024 0.000 2.299 344 Y HA 0.236 4.786 4.550 0.001 0.000 0.326 344 Y C -0.622 175.293 175.900 0.025 0.000 1.164 344 Y CA -0.132 57.982 58.100 0.024 0.000 1.234 344 Y CB 1.255 39.722 38.460 0.012 0.000 1.219 344 Y HN 0.585 nan 8.280 nan 0.000 0.497 345 K N 5.573 125.543 120.400 -0.717 0.000 2.753 345 K HA 0.403 4.723 4.320 0.001 0.000 0.185 345 K C 0.317 176.507 176.600 -0.682 0.000 1.071 345 K CA -0.031 55.956 56.287 -0.499 0.000 0.999 345 K CB 0.881 33.242 32.500 -0.231 0.000 1.244 345 K HN 0.842 nan 8.250 nan 0.000 0.594 346 A N 0.832 123.184 122.820 -0.780 0.000 2.024 346 A HA -0.167 4.154 4.320 0.001 0.000 0.220 346 A C 1.895 179.379 177.584 -0.166 0.000 1.164 346 A CA 1.742 53.559 52.037 -0.366 0.000 0.643 346 A CB -0.261 18.768 19.000 0.048 0.000 0.806 346 A HN 0.560 nan 8.150 nan 0.000 0.451 347 S N 0.512 116.124 115.700 -0.146 0.000 2.426 347 S HA -0.269 4.202 4.470 0.001 0.000 0.253 347 S C 1.401 175.953 174.600 -0.080 0.000 1.104 347 S CA 1.922 60.070 58.200 -0.087 0.000 1.158 347 S CB -0.359 62.793 63.200 -0.080 0.000 1.043 347 S HN 0.957 nan 8.310 nan 0.000 0.443 348 E N -0.107 120.025 120.200 -0.113 0.000 3.105 348 E HA 0.216 4.566 4.350 0.001 0.000 0.198 348 E C -0.688 175.869 176.600 -0.071 0.000 0.976 348 E CA -0.447 55.910 56.400 -0.072 0.000 1.219 348 E CB -0.432 29.235 29.700 -0.056 0.000 1.081 348 E HN 0.241 nan 8.360 nan 0.000 0.464 349 N N 0.773 119.410 118.700 -0.105 0.000 2.696 349 N HA -0.193 4.547 4.740 0.001 0.000 0.256 349 N C -1.001 174.516 175.510 0.012 0.000 1.031 349 N CA 1.290 54.321 53.050 -0.032 0.000 0.730 349 N CB -0.913 37.609 38.487 0.059 0.000 0.894 349 N HN 0.671 nan 8.380 nan 0.000 0.544 350 A N -0.002 122.768 122.820 -0.084 0.000 2.583 350 A HA 0.567 4.888 4.320 0.001 0.000 0.292 350 A C -0.439 177.167 177.584 0.037 0.000 1.045 350 A CA -0.700 51.365 52.037 0.047 0.000 0.672 350 A CB 0.897 19.928 19.000 0.052 0.000 1.283 350 A HN 0.150 nan 8.150 nan 0.000 0.419 351 I N 1.193 121.867 120.570 0.172 0.000 2.416 351 I HA 0.344 4.514 4.170 0.001 0.000 0.288 351 I C -0.457 175.741 176.117 0.136 0.000 1.051 351 I CA -0.398 61.010 61.300 0.180 0.000 1.375 351 I CB 1.419 39.524 38.000 0.176 0.000 1.407 351 I HN 0.302 nan 8.210 nan 0.000 0.516 352 V N 6.653 126.641 119.914 0.124 0.000 2.293 352 V HA 0.158 4.278 4.120 0.001 0.000 0.275 352 V C -0.585 175.643 176.094 0.224 0.000 1.021 352 V CA -0.546 61.835 62.300 0.136 0.000 0.815 352 V CB 0.866 32.732 31.823 0.071 0.000 1.025 352 V HN 0.599 nan 8.190 nan 0.000 0.448 353 W N 6.459 127.769 121.300 0.018 0.000 2.335 353 W HA 0.485 5.146 4.660 0.001 0.000 0.306 353 W C -0.063 176.454 176.519 -0.003 0.000 1.216 353 W CA -1.416 55.937 57.345 0.012 0.000 1.237 353 W CB 0.749 30.216 29.460 0.013 0.000 1.243 353 W HN 0.399 nan 8.180 nan 0.000 0.493 354 K N 7.522 127.976 120.400 0.089 0.000 2.244 354 K HA 0.470 4.790 4.320 0.001 0.000 0.260 354 K C -0.566 175.891 176.600 -0.238 0.000 0.951 354 K CA -0.837 55.382 56.287 -0.112 0.000 0.826 354 K CB 1.941 34.429 32.500 -0.020 0.000 1.108 354 K HN 0.235 nan 8.250 nan 0.000 0.433 355 I N 2.857 123.215 120.570 -0.353 0.000 2.441 355 I HA 0.152 4.322 4.170 0.001 0.000 0.295 355 I C 1.014 177.048 176.117 -0.137 0.000 0.994 355 I CA -0.681 60.454 61.300 -0.275 0.000 1.144 355 I CB 1.749 39.508 38.000 -0.401 0.000 1.314 355 I HN 0.554 nan 8.210 nan 0.000 0.445 356 K N 5.611 125.971 120.400 -0.066 0.000 2.116 356 K HA 0.044 4.364 4.320 0.001 0.000 0.203 356 K C 0.226 176.815 176.600 -0.019 0.000 1.052 356 K CA 1.400 57.667 56.287 -0.032 0.000 0.952 356 K CB 0.360 32.855 32.500 -0.008 0.000 0.729 356 K HN 0.776 nan 8.250 nan 0.000 0.446 357 R N -0.532 119.963 120.500 -0.009 0.000 2.644 357 R HA 0.366 4.706 4.340 0.001 0.000 0.257 357 R C -1.298 175.028 176.300 0.044 0.000 1.082 357 R CA -0.768 55.347 56.100 0.025 0.000 0.927 357 R CB 0.570 30.889 30.300 0.031 0.000 1.258 357 R HN 0.102 nan 8.270 nan 0.000 0.459 358 M N 1.026 120.685 119.600 0.100 0.000 2.371 358 M HA 0.782 5.262 4.480 0.001 0.000 0.287 358 M C -1.412 174.999 176.300 0.185 0.000 1.149 358 M CA -0.705 54.666 55.300 0.118 0.000 0.929 358 M CB 2.575 35.237 32.600 0.103 0.000 1.683 358 M HN 0.787 nan 8.290 nan 0.000 0.470 359 A N 1.867 124.762 122.820 0.125 0.000 2.259 359 A HA 0.826 5.146 4.320 0.001 0.000 0.278 359 A C 0.506 178.111 177.584 0.036 0.000 1.107 359 A CA -0.142 51.985 52.037 0.151 0.000 0.828 359 A CB 0.038 19.087 19.000 0.082 0.000 1.111 359 A HN 1.165 nan 8.150 nan 0.000 0.498 360 G N -0.848 107.973 108.800 0.034 0.000 2.441 360 G HA2 0.455 4.416 3.960 0.001 0.000 0.243 360 G HA3 0.455 4.416 3.960 0.001 0.000 0.243 360 G C 0.424 175.121 174.900 -0.338 0.000 1.281 360 G CA 0.077 44.918 45.100 -0.433 0.000 0.854 360 G HN 0.951 nan 8.290 nan 0.000 0.560 361 M N -0.665 118.656 119.600 -0.464 0.000 2.921 361 M HA -0.125 4.355 4.480 0.001 0.000 0.206 361 M C 0.379 176.575 176.300 -0.173 0.000 0.574 361 M CA 1.164 56.304 55.300 -0.267 0.000 0.746 361 M CB -2.038 30.455 32.600 -0.178 0.000 2.693 361 M HN 0.696 nan 8.290 nan 0.000 0.439 362 K N 0.375 120.671 120.400 -0.173 0.000 2.303 362 K HA 0.697 5.018 4.320 0.001 0.000 0.233 362 K C -0.111 176.453 176.600 -0.059 0.000 1.046 362 K CA -0.472 55.767 56.287 -0.081 0.000 0.895 362 K CB 1.795 34.271 32.500 -0.040 0.000 1.220 362 K HN 0.247 nan 8.250 nan 0.000 0.470 363 E N -0.389 119.809 120.200 -0.003 0.000 2.449 363 E HA 0.405 4.755 4.350 0.001 0.000 0.278 363 E C -1.566 175.082 176.600 0.080 0.000 0.992 363 E CA -0.892 55.531 56.400 0.038 0.000 0.807 363 E CB 2.348 32.069 29.700 0.034 0.000 1.350 363 E HN 0.355 nan 8.360 nan 0.000 0.462 364 S N 0.129 115.910 115.700 0.134 0.000 2.625 364 S HA 0.399 4.870 4.470 0.001 0.000 0.271 364 S C -1.811 172.987 174.600 0.330 0.000 1.161 364 S CA -0.744 57.588 58.200 0.220 0.000 0.820 364 S CB 2.135 65.476 63.200 0.235 0.000 1.137 364 S HN 0.495 nan 8.310 nan 0.000 0.470 365 Q N 1.189 121.203 119.800 0.357 0.000 2.379 365 Q HA 0.780 5.120 4.340 0.001 0.000 0.278 365 Q C -1.949 173.954 176.000 -0.161 0.000 1.068 365 Q CA -0.658 55.242 55.803 0.162 0.000 0.816 365 Q CB 2.037 30.815 28.738 0.068 0.000 1.387 365 Q HN 0.769 nan 8.270 nan 0.000 0.413 366 I N 1.087 121.426 120.570 -0.385 0.000 2.769 366 I HA 0.577 4.747 4.170 0.001 0.000 0.298 366 I C -1.684 174.247 176.117 -0.310 0.000 1.128 366 I CA -0.524 60.393 61.300 -0.638 0.000 1.031 366 I CB 2.544 39.760 38.000 -1.307 0.000 1.235 366 I HN 0.688 nan 8.210 nan 0.000 0.423 367 S N 6.019 121.567 115.700 -0.254 0.000 2.779 367 S HA 0.756 5.227 4.470 0.001 0.000 0.293 367 S C -0.670 173.856 174.600 -0.123 0.000 1.150 367 S CA -0.579 57.537 58.200 -0.141 0.000 1.057 367 S CB 1.506 64.647 63.200 -0.098 0.000 1.021 367 S HN 0.783 nan 8.310 nan 0.000 0.485 368 A N 2.716 125.481 122.820 -0.091 0.000 2.317 368 A HA 0.739 5.059 4.320 0.001 0.000 0.327 368 A C -0.206 177.345 177.584 -0.055 0.000 1.178 368 A CA -0.662 51.331 52.037 -0.073 0.000 0.817 368 A CB 0.759 19.730 19.000 -0.049 0.000 1.189 368 A HN 0.709 nan 8.150 nan 0.000 0.489 369 E N 1.491 121.653 120.200 -0.063 0.000 2.171 369 E HA 0.510 4.860 4.350 0.001 0.000 0.271 369 E C -1.260 175.292 176.600 -0.079 0.000 0.916 369 E CA -0.312 56.051 56.400 -0.061 0.000 0.774 369 E CB 1.745 31.410 29.700 -0.059 0.000 1.128 369 E HN 0.580 nan 8.360 nan 0.000 0.403 370 I N 2.798 123.317 120.570 -0.084 0.000 2.448 370 I HA 0.184 4.354 4.170 0.001 0.000 0.281 370 I C -0.357 175.686 176.117 -0.124 0.000 1.027 370 I CA -0.732 60.499 61.300 -0.116 0.000 1.111 370 I CB 1.513 39.447 38.000 -0.111 0.000 1.236 370 I HN 0.295 nan 8.210 nan 0.000 0.452 371 E N 5.988 126.111 120.200 -0.127 0.000 2.344 371 E HA 0.383 4.733 4.350 0.001 0.000 0.270 371 E C -0.899 175.625 176.600 -0.127 0.000 1.021 371 E CA 0.187 56.519 56.400 -0.113 0.000 0.887 371 E CB 0.831 30.470 29.700 -0.101 0.000 0.997 371 E HN 0.413 nan 8.360 nan 0.000 0.429 372 L N 4.031 125.183 121.223 -0.117 0.000 2.329 372 L HA 0.393 4.734 4.340 0.001 0.000 0.279 372 L C -0.175 176.640 176.870 -0.092 0.000 1.014 372 L CA -1.007 53.759 54.840 -0.123 0.000 0.814 372 L CB 1.009 42.977 42.059 -0.152 0.000 1.257 372 L HN 0.350 nan 8.230 nan 0.000 0.424 373 L N 4.046 125.220 121.223 -0.082 0.000 2.485 373 L HA 0.013 4.353 4.340 0.001 0.000 0.275 373 L C -1.194 175.641 176.870 -0.058 0.000 1.207 373 L CA -1.120 53.684 54.840 -0.060 0.000 0.855 373 L CB 0.250 42.280 42.059 -0.048 0.000 1.114 373 L HN 0.431 nan 8.230 nan 0.000 0.485 374 P HA -0.210 nan 4.420 nan 0.000 0.214 374 P C 0.514 177.791 177.300 -0.039 0.000 1.164 374 P CA 1.341 64.417 63.100 -0.040 0.000 0.942 374 P CB 0.022 31.704 31.700 -0.031 0.000 0.791 375 T N -3.635 110.900 114.554 -0.032 0.000 0.541 375 T HA -0.205 4.145 4.350 0.001 0.000 0.774 375 T C 0.851 175.538 174.700 -0.020 0.000 0.992 375 T CA 0.735 62.819 62.100 -0.026 0.000 4.077 375 T CB -1.208 67.640 68.868 -0.032 0.000 2.303 375 T HN 0.141 nan 8.240 nan 0.000 0.398 376 N N 1.440 120.132 118.700 -0.014 0.000 2.454 376 N HA 0.196 4.937 4.740 0.001 0.000 0.177 376 N C 0.562 176.067 175.510 -0.007 0.000 1.049 376 N CA 1.813 54.858 53.050 -0.010 0.000 0.887 376 N CB 0.186 38.670 38.487 -0.006 0.000 1.095 376 N HN 0.866 nan 8.380 nan 0.000 0.446 377 D N -2.509 117.888 120.400 -0.006 0.000 5.300 377 D HA -0.074 4.566 4.640 0.001 0.000 0.374 377 D C -0.502 175.802 176.300 0.007 0.000 1.838 377 D CA -0.221 53.779 54.000 0.000 0.000 1.058 377 D CB 0.043 40.846 40.800 0.005 0.000 1.481 377 D HN -0.181 nan 8.370 nan 0.000 0.678 378 K N -0.128 120.281 120.400 0.016 0.000 3.548 378 K HA -0.261 4.059 4.320 0.001 0.000 0.310 378 K C 1.323 177.946 176.600 0.038 0.000 1.282 378 K CA 1.949 58.250 56.287 0.024 0.000 1.008 378 K CB -1.552 30.959 32.500 0.018 0.000 1.265 378 K HN 0.604 nan 8.250 nan 0.000 0.430 379 K N 1.157 121.580 120.400 0.039 0.000 1.973 379 K HA -0.167 4.153 4.320 0.001 0.000 0.212 379 K C 1.202 177.873 176.600 0.120 0.000 1.047 379 K CA 2.517 58.843 56.287 0.064 0.000 0.937 379 K CB 0.005 32.522 32.500 0.027 0.000 0.721 379 K HN 0.257 nan 8.250 nan 0.000 0.440 380 K N -3.451 117.018 120.400 0.116 0.000 3.528 380 K HA -0.339 3.981 4.320 0.001 0.000 0.287 380 K C 0.641 177.370 176.600 0.214 0.000 0.947 380 K CA 1.453 57.817 56.287 0.127 0.000 1.184 380 K CB -1.436 31.115 32.500 0.086 0.000 1.474 380 K HN 0.475 nan 8.250 nan 0.000 0.435 381 W N -1.105 120.201 121.300 0.010 0.000 1.530 381 W HA -0.500 4.160 4.660 0.001 0.000 0.313 381 W C 1.396 177.922 176.519 0.013 0.000 1.794 381 W CA 4.295 61.648 57.345 0.013 0.000 2.209 381 W CB -1.793 27.676 29.460 0.014 0.000 0.947 381 W HN 1.020 nan 8.180 nan 0.000 0.457 382 A N 0.000 122.829 122.820 0.014 0.000 3.132 382 A HA -0.334 3.986 4.320 0.001 0.000 0.266 382 A C 0.731 178.104 177.584 -0.350 0.000 1.216 382 A CA 2.780 54.743 52.037 -0.123 0.000 0.985 382 A CB -2.580 16.380 19.000 -0.067 0.000 1.102 382 A HN 1.346 nan 8.150 nan 0.000 0.833 383 R N -1.280 118.747 120.500 -0.788 0.000 4.377 383 R HA -0.072 4.268 4.340 0.001 0.000 0.109 383 R C -1.732 174.197 176.300 -0.619 0.000 0.297 383 R CA 0.515 55.841 56.100 -1.289 0.000 0.796 383 R CB -1.441 27.989 30.300 -1.450 0.000 1.143 383 R HN 0.524 nan 8.270 nan 0.000 0.254 384 P HA 0.084 nan 4.420 nan 0.000 0.271 384 P C -2.318 174.866 177.300 -0.193 0.000 1.238 384 P CA -1.075 61.886 63.100 -0.233 0.000 0.794 384 P CB -0.006 31.604 31.700 -0.150 0.000 0.959 385 P HA 0.271 nan 4.420 nan 0.000 0.276 385 P C -0.122 177.160 177.300 -0.029 0.000 1.252 385 P CA -0.282 62.776 63.100 -0.069 0.000 0.802 385 P CB 0.311 31.986 31.700 -0.041 0.000 1.035 386 I N 0.873 121.446 120.570 0.004 0.000 2.406 386 I HA 0.034 4.205 4.170 0.001 0.000 0.293 386 I C 0.536 176.694 176.117 0.070 0.000 1.101 386 I CA 0.127 61.457 61.300 0.051 0.000 1.334 386 I CB -0.363 37.683 38.000 0.077 0.000 1.421 386 I HN 0.295 nan 8.210 nan 0.000 0.513 387 S N 7.197 122.937 115.700 0.065 0.000 2.565 387 S HA 0.625 5.095 4.470 0.001 0.000 0.274 387 S C -0.242 174.414 174.600 0.094 0.000 1.309 387 S CA -0.885 57.365 58.200 0.083 0.000 1.043 387 S CB 1.771 64.998 63.200 0.045 0.000 0.939 387 S HN 0.492 nan 8.310 nan 0.000 0.504 388 M N 2.340 122.025 119.600 0.142 0.000 2.644 388 M HA 0.419 4.899 4.480 0.001 0.000 0.316 388 M C -0.784 175.491 176.300 -0.041 0.000 1.200 388 M CA -0.546 54.794 55.300 0.066 0.000 0.944 388 M CB 1.550 34.219 32.600 0.115 0.000 1.691 388 M HN 0.702 nan 8.290 nan 0.000 0.471 389 N N 1.239 119.877 118.700 -0.102 0.000 2.249 389 N HA 0.787 5.527 4.740 0.001 0.000 0.296 389 N C -1.584 173.830 175.510 -0.159 0.000 1.051 389 N CA -0.467 52.449 53.050 -0.223 0.000 0.815 389 N CB 2.020 40.416 38.487 -0.152 0.000 1.487 389 N HN 0.525 nan 8.380 nan 0.000 0.475 390 F N -1.374 118.459 119.950 -0.195 0.000 2.817 390 F HA 0.621 5.149 4.527 0.001 0.000 0.317 390 F C -1.359 174.354 175.800 -0.145 0.000 1.168 390 F CA -1.013 56.882 58.000 -0.175 0.000 0.911 390 F CB 1.403 40.299 39.000 -0.174 0.000 1.337 390 F HN 0.266 nan 8.300 nan 0.000 0.464 391 E N 0.911 121.253 120.200 0.237 0.000 2.314 391 E HA 0.731 5.082 4.350 0.001 0.000 0.272 391 E C -1.820 174.800 176.600 0.033 0.000 0.884 391 E CA -1.123 55.320 56.400 0.073 0.000 0.753 391 E CB 2.987 32.674 29.700 -0.022 0.000 1.213 391 E HN 0.870 nan 8.360 nan 0.000 0.432 392 V N 0.627 120.457 119.914 -0.139 0.000 2.971 392 V HA 0.543 4.663 4.120 0.001 0.000 0.309 392 V C -2.680 173.194 176.094 -0.366 0.000 1.130 392 V CA -2.174 59.889 62.300 -0.395 0.000 0.964 392 V CB 1.707 32.987 31.823 -0.904 0.000 1.029 392 V HN 0.571 nan 8.190 nan 0.000 0.427 393 P HA 0.291 nan 4.420 nan 0.000 0.249 393 P C -0.741 176.575 177.300 0.026 0.000 1.593 393 P CA 0.340 63.418 63.100 -0.036 0.000 0.896 393 P CB -0.802 30.910 31.700 0.020 0.000 1.581 394 F N -3.249 116.629 119.950 -0.119 0.000 2.686 394 F HA 0.798 5.325 4.527 0.001 0.000 0.311 394 F C -1.407 174.349 175.800 -0.072 0.000 1.128 394 F CA -2.384 55.479 58.000 -0.228 0.000 0.946 394 F CB 0.688 39.530 39.000 -0.264 0.000 1.336 394 F HN -0.258 nan 8.300 nan 0.000 0.457 395 A N 2.404 125.346 122.820 0.202 0.000 2.260 395 A HA 0.637 4.958 4.320 0.001 0.000 0.312 395 A C -2.212 175.582 177.584 0.350 0.000 1.321 395 A CA -1.692 50.487 52.037 0.237 0.000 0.928 395 A CB 0.188 19.376 19.000 0.313 0.000 1.158 395 A HN 0.627 nan 8.150 nan 0.000 0.542 396 P HA -0.195 nan 4.420 nan 0.000 0.220 396 P C 1.683 179.131 177.300 0.247 0.000 1.144 396 P CA 1.895 65.194 63.100 0.332 0.000 0.800 396 P CB 0.169 32.008 31.700 0.233 0.000 0.772 397 S N -1.841 114.001 115.700 0.237 0.000 2.419 397 S HA 0.009 4.479 4.470 0.001 0.000 0.233 397 S C 1.882 176.581 174.600 0.164 0.000 1.016 397 S CA 1.290 59.622 58.200 0.221 0.000 0.974 397 S CB -1.314 62.066 63.200 0.300 0.000 0.786 397 S HN 0.298 nan 8.310 nan 0.000 0.492 398 G N 0.234 109.131 108.800 0.162 0.000 2.213 398 G HA2 -0.212 3.748 3.960 0.001 0.000 0.226 398 G HA3 -0.212 3.748 3.960 0.001 0.000 0.226 398 G C -0.040 174.914 174.900 0.090 0.000 0.992 398 G CA -0.056 45.103 45.100 0.098 0.000 0.632 398 G HN 0.685 nan 8.290 nan 0.000 0.511 399 L N 0.968 122.268 121.223 0.129 0.000 2.554 399 L HA 0.553 4.894 4.340 0.001 0.000 0.293 399 L C 0.302 177.278 176.870 0.177 0.000 1.252 399 L CA 1.028 55.950 54.840 0.136 0.000 0.862 399 L CB 0.454 42.611 42.059 0.163 0.000 1.113 399 L HN 0.269 nan 8.230 nan 0.000 0.510 400 K N 2.928 123.437 120.400 0.181 0.000 2.619 400 K HA 0.399 4.719 4.320 0.001 0.000 0.251 400 K C -1.469 175.264 176.600 0.222 0.000 0.987 400 K CA -0.608 55.806 56.287 0.212 0.000 0.844 400 K CB 1.841 34.387 32.500 0.076 0.000 1.237 400 K HN 0.347 nan 8.250 nan 0.000 0.447 401 V N 5.048 125.184 119.914 0.370 0.000 2.479 401 V HA 0.080 4.200 4.120 0.001 0.000 0.281 401 V C 1.078 177.249 176.094 0.127 0.000 1.031 401 V CA 0.216 62.646 62.300 0.217 0.000 1.038 401 V CB 0.817 32.818 31.823 0.296 0.000 0.981 401 V HN 0.680 nan 8.190 nan 0.000 0.478 402 R N 3.761 124.233 120.500 -0.047 0.000 2.254 402 R HA 0.217 4.557 4.340 0.001 0.000 0.193 402 R C -0.310 176.072 176.300 0.137 0.000 0.929 402 R CA 0.467 56.577 56.100 0.015 0.000 1.038 402 R CB 0.578 30.864 30.300 -0.025 0.000 1.009 402 R HN 0.840 nan 8.270 nan 0.000 0.512 403 Y N -2.579 117.758 120.300 0.062 0.000 2.687 403 Y HA 0.518 5.068 4.550 0.001 0.000 0.338 403 Y C -1.900 174.114 175.900 0.190 0.000 1.189 403 Y CA -2.106 56.057 58.100 0.104 0.000 1.097 403 Y CB 0.645 39.145 38.460 0.067 0.000 1.342 403 Y HN -0.210 nan 8.280 nan 0.000 0.461 404 L N 2.830 124.336 121.223 0.471 0.000 2.573 404 L HA 0.526 4.866 4.340 0.001 0.000 0.260 404 L C -1.435 175.608 176.870 0.289 0.000 0.997 404 L CA -0.931 54.168 54.840 0.432 0.000 0.890 404 L CB 1.471 43.753 42.059 0.372 0.000 1.179 404 L HN 0.796 nan 8.230 nan 0.000 0.439 405 K N 3.381 123.953 120.400 0.287 0.000 2.201 405 K HA 0.659 4.980 4.320 0.001 0.000 0.278 405 K C -1.142 175.516 176.600 0.096 0.000 1.027 405 K CA -0.574 55.793 56.287 0.134 0.000 0.909 405 K CB 1.315 33.856 32.500 0.069 0.000 1.062 405 K HN 0.499 nan 8.250 nan 0.000 0.465 406 V N 5.640 125.591 119.914 0.062 0.000 2.394 406 V HA 0.320 4.441 4.120 0.001 0.000 0.282 406 V C -0.705 175.422 176.094 0.055 0.000 1.031 406 V CA -0.708 61.635 62.300 0.071 0.000 0.881 406 V CB 0.791 32.682 31.823 0.114 0.000 0.982 406 V HN 0.585 nan 8.190 nan 0.000 0.451 407 F N 4.658 124.558 119.950 -0.083 0.000 2.449 407 F HA 0.727 5.254 4.527 0.001 0.000 0.342 407 F C -0.228 175.470 175.800 -0.171 0.000 1.127 407 F CA -0.888 57.036 58.000 -0.127 0.000 0.975 407 F CB 1.639 40.579 39.000 -0.101 0.000 1.146 407 F HN 0.560 nan 8.300 nan 0.000 0.444 408 E N 8.240 128.443 120.200 0.004 0.000 2.302 408 E HA 0.481 4.831 4.350 0.001 0.000 0.263 408 E C -2.740 173.783 176.600 -0.128 0.000 0.897 408 E CA -2.278 54.051 56.400 -0.119 0.000 0.809 408 E CB 1.933 31.315 29.700 -0.530 0.000 1.270 408 E HN 0.260 nan 8.360 nan 0.000 0.410 409 P HA 0.161 nan 4.420 nan 0.000 0.232 409 P C 0.479 177.792 177.300 0.022 0.000 1.170 409 P CA 0.353 63.535 63.100 0.138 0.000 0.824 409 P CB 0.584 32.425 31.700 0.235 0.000 0.896 410 K N 0.107 120.508 120.400 0.003 0.000 2.007 410 K HA 0.067 4.387 4.320 0.001 0.000 0.206 410 K C 1.937 178.528 176.600 -0.015 0.000 1.047 410 K CA 1.215 57.503 56.287 0.001 0.000 0.937 410 K CB -1.127 31.382 32.500 0.015 0.000 0.718 410 K HN 0.060 nan 8.250 nan 0.000 0.438 411 L N 1.887 123.084 121.223 -0.043 0.000 2.478 411 L HA -0.012 4.328 4.340 0.001 0.000 0.223 411 L C -0.062 176.760 176.870 -0.081 0.000 1.140 411 L CA 0.179 55.010 54.840 -0.014 0.000 0.842 411 L CB -1.033 41.081 42.059 0.093 0.000 0.953 411 L HN 0.486 nan 8.230 nan 0.000 0.452 412 N N 0.870 119.456 118.700 -0.191 0.000 2.704 412 N HA -0.294 4.447 4.740 0.001 0.000 0.259 412 N C -0.446 174.961 175.510 -0.172 0.000 0.957 412 N CA 0.805 53.716 53.050 -0.232 0.000 0.804 412 N CB -2.250 36.151 38.487 -0.144 0.000 0.917 412 N HN 0.513 nan 8.380 nan 0.000 0.545 413 Y N -2.521 117.743 120.300 -0.059 0.000 2.346 413 Y HA 0.545 5.096 4.550 0.001 0.000 0.330 413 Y C 0.986 176.824 175.900 -0.102 0.000 1.178 413 Y CA -1.706 56.360 58.100 -0.058 0.000 1.331 413 Y CB 0.346 38.793 38.460 -0.023 0.000 1.253 413 Y HN 0.159 nan 8.280 nan 0.000 0.529 414 S N 1.562 117.333 115.700 0.118 0.000 2.537 414 S HA -0.084 4.386 4.470 0.001 0.000 0.286 414 S C 1.135 175.748 174.600 0.022 0.000 1.299 414 S CA 0.013 58.209 58.200 -0.007 0.000 1.067 414 S CB -0.111 63.094 63.200 0.008 0.000 0.864 414 S HN 0.925 nan 8.310 nan 0.000 0.494 415 D N 3.251 123.573 120.400 -0.131 0.000 2.228 415 D HA -0.199 4.441 4.640 0.001 0.000 0.203 415 D C 1.296 177.574 176.300 -0.037 0.000 0.988 415 D CA 1.734 55.672 54.000 -0.103 0.000 0.864 415 D CB -0.047 40.618 40.800 -0.224 0.000 0.928 415 D HN 0.745 nan 8.370 nan 0.000 0.469 416 H N -0.405 118.652 119.070 -0.022 0.000 2.529 416 H HA 0.044 4.600 4.556 0.001 0.000 0.277 416 H C 0.926 176.220 175.328 -0.056 0.000 0.999 416 H CA 1.086 57.109 56.048 -0.041 0.000 1.256 416 H CB 0.066 29.803 29.762 -0.041 0.000 1.402 416 H HN 0.313 nan 8.280 nan 0.000 0.566 417 D N 0.357 120.798 120.400 0.069 0.000 2.339 417 D HA 0.023 4.663 4.640 0.001 0.000 0.217 417 D C 0.229 176.481 176.300 -0.080 0.000 1.050 417 D CA 0.100 54.095 54.000 -0.008 0.000 0.856 417 D CB 0.716 41.516 40.800 0.000 0.000 0.922 417 D HN 0.019 nan 8.370 nan 0.000 0.518 418 V N 3.205 123.080 119.914 -0.065 0.000 2.415 418 V HA -0.000 4.120 4.120 0.001 0.000 0.267 418 V C 0.578 176.542 176.094 -0.217 0.000 1.042 418 V CA -0.519 61.704 62.300 -0.128 0.000 1.000 418 V CB 0.440 32.232 31.823 -0.051 0.000 1.015 418 V HN -0.032 nan 8.190 nan 0.000 0.478 419 I N 5.710 126.084 120.570 -0.326 0.000 2.618 419 I HA 0.261 4.432 4.170 0.001 0.000 0.284 419 I C 0.460 176.132 176.117 -0.743 0.000 1.146 419 I CA -0.027 60.925 61.300 -0.580 0.000 1.425 419 I CB -0.208 37.374 38.000 -0.696 0.000 1.383 419 I HN 0.617 nan 8.210 nan 0.000 0.562 420 K N 6.539 126.451 120.400 -0.812 0.000 2.541 420 K HA 0.505 4.825 4.320 0.001 0.000 0.250 420 K C -1.729 174.517 176.600 -0.589 0.000 0.950 420 K CA -0.545 55.369 56.287 -0.623 0.000 0.805 420 K CB 2.106 34.451 32.500 -0.258 0.000 1.166 420 K HN 0.509 nan 8.250 nan 0.000 0.430 421 W N 1.514 122.693 121.300 -0.201 0.000 3.022 421 W HA 0.638 5.298 4.660 0.001 0.000 0.335 421 W C -0.912 175.555 176.519 -0.086 0.000 1.133 421 W CA -1.227 56.048 57.345 -0.116 0.000 1.219 421 W CB 0.492 29.891 29.460 -0.102 0.000 1.409 421 W HN 0.193 nan 8.180 nan 0.000 0.507 422 V N 3.785 123.808 119.914 0.181 0.000 2.735 422 V HA 0.871 4.991 4.120 0.001 0.000 0.310 422 V C -0.623 175.477 176.094 0.010 0.000 1.061 422 V CA -1.213 61.101 62.300 0.025 0.000 0.913 422 V CB 1.762 33.538 31.823 -0.079 0.000 1.005 422 V HN 0.807 nan 8.190 nan 0.000 0.428 423 R N 4.269 124.727 120.500 -0.070 0.000 2.744 423 R HA 0.621 4.962 4.340 0.001 0.000 0.279 423 R C -2.127 174.109 176.300 -0.106 0.000 0.977 423 R CA -0.750 55.339 56.100 -0.019 0.000 0.906 423 R CB 1.750 32.062 30.300 0.020 0.000 1.197 423 R HN 0.645 nan 8.270 nan 0.000 0.463 424 Y N 2.451 122.769 120.300 0.030 0.000 2.331 424 Y HA 0.420 4.970 4.550 0.001 0.000 0.338 424 Y C -0.113 175.762 175.900 -0.042 0.000 0.992 424 Y CA -1.205 56.902 58.100 0.012 0.000 1.121 424 Y CB 1.620 40.107 38.460 0.045 0.000 1.184 424 Y HN 0.368 nan 8.280 nan 0.000 0.469 425 I N 3.420 124.026 120.570 0.060 0.000 2.371 425 I HA 0.302 4.472 4.170 0.001 0.000 0.282 425 I C 0.552 176.633 176.117 -0.061 0.000 1.031 425 I CA -1.016 60.271 61.300 -0.022 0.000 1.180 425 I CB 0.928 38.898 38.000 -0.048 0.000 1.336 425 I HN 0.801 nan 8.210 nan 0.000 0.467 426 G N 7.027 115.747 108.800 -0.134 0.000 2.475 426 G HA2 0.519 4.479 3.960 0.001 0.000 0.322 426 G HA3 0.519 4.479 3.960 0.001 0.000 0.322 426 G C 0.131 174.943 174.900 -0.146 0.000 1.044 426 G CA -0.572 44.424 45.100 -0.173 0.000 1.047 426 G HN 0.457 nan 8.290 nan 0.000 0.436 427 R N 1.408 121.808 120.500 -0.167 0.000 2.500 427 R HA 0.450 4.790 4.340 0.001 0.000 0.275 427 R C 0.898 176.923 176.300 -0.457 0.000 1.051 427 R CA -0.475 55.459 56.100 -0.276 0.000 1.088 427 R CB 1.171 31.340 30.300 -0.218 0.000 1.063 427 R HN 0.579 nan 8.270 nan 0.000 0.511 428 S N 0.423 115.575 115.700 -0.912 0.000 2.562 428 S HA 0.221 4.692 4.470 0.001 0.000 0.281 428 S C 0.682 175.049 174.600 -0.389 0.000 1.333 428 S CA -0.324 57.302 58.200 -0.957 0.000 1.052 428 S CB 1.312 63.743 63.200 -1.282 0.000 0.884 428 S HN 0.701 nan 8.310 nan 0.000 0.506 429 G N 1.972 110.655 108.800 -0.196 0.000 3.286 429 G HA2 0.368 4.328 3.960 0.001 0.000 0.173 429 G HA3 0.368 4.328 3.960 0.001 0.000 0.173 429 G C 0.218 175.079 174.900 -0.066 0.000 1.704 429 G CA -0.434 44.597 45.100 -0.115 0.000 1.041 429 G HN 1.183 nan 8.290 nan 0.000 0.561 430 I N -0.763 119.794 120.570 -0.021 0.000 2.291 430 I HA 0.517 4.688 4.170 0.001 0.000 0.292 430 I C -1.416 174.741 176.117 0.066 0.000 1.064 430 I CA -0.591 60.717 61.300 0.013 0.000 1.269 430 I CB 0.643 38.647 38.000 0.006 0.000 1.418 430 I HN 0.326 nan 8.210 nan 0.000 0.485 431 Y N 7.131 127.406 120.300 -0.041 0.000 2.915 431 Y HA 0.410 4.960 4.550 0.001 0.000 0.350 431 Y C -0.508 175.417 175.900 0.042 0.000 1.061 431 Y CA -0.593 57.519 58.100 0.020 0.000 1.179 431 Y CB 0.550 39.050 38.460 0.066 0.000 1.180 431 Y HN 0.623 nan 8.280 nan 0.000 0.605 432 E N 2.223 122.429 120.200 0.009 0.000 2.175 432 E HA 0.346 4.696 4.350 0.001 0.000 0.278 432 E C -0.639 175.948 176.600 -0.023 0.000 0.969 432 E CA -0.773 55.637 56.400 0.016 0.000 0.796 432 E CB 1.655 31.351 29.700 -0.008 0.000 1.104 432 E HN 0.282 nan 8.360 nan 0.000 0.395 433 T N 2.750 117.318 114.554 0.023 0.000 2.794 433 T HA 0.264 4.615 4.350 0.001 0.000 0.280 433 T C 0.044 174.741 174.700 -0.004 0.000 0.987 433 T CA -0.668 61.437 62.100 0.009 0.000 0.993 433 T CB 0.812 69.710 68.868 0.051 0.000 0.939 433 T HN 0.234 nan 8.240 nan 0.000 0.449 434 R N 1.355 121.842 120.500 -0.022 0.000 2.491 434 R HA 0.349 4.689 4.340 0.001 0.000 0.283 434 R C 0.482 176.764 176.300 -0.029 0.000 1.072 434 R CA -0.426 55.650 56.100 -0.040 0.000 1.048 434 R CB 0.152 30.426 30.300 -0.043 0.000 0.983 434 R HN 0.793 nan 8.270 nan 0.000 0.450 435 C N 0.000 119.268 119.300 -0.054 0.000 2.653 435 C HA 0.000 4.460 4.460 0.001 0.000 0.325 435 C CA 0.000 59.001 59.018 -0.029 0.000 1.963 435 C CB 0.000 27.716 27.740 -0.040 0.000 2.134 435 C HN 0.000 nan 8.230 nan 0.000 0.568