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 2p0u_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKHHHHHHHX XXXXXXXXXX GSSRSRLIAQ AVGPATVLAM GKAVPANVFE DATA SEQUENCE QATYPDFFFN ITNSNDKPAL KAKFQRICDK SGIKKRHFYL DQKILESNPA DATA SEQUENCE MCTYMETSLN CRQEIAVAQV PKLAKEASMN AIKEWGRPKS EITHIVMATT DATA SEQUENCE SGVNMPGAEL ATAKLLGLRP NVRRVMMYQQ GXFAGATVLR VAKDLAENNA DATA SEQUENCE GARVLAICSE VTAVTFRAPS ETHIDGLVGS ALFGDGAAAV IVGSDPRPGI DATA SEQUENCE ERPIYEMHWA GEMVLPESDG AIDGHLTEAG LVFHLLKDVP GLITKNIGGF DATA SEQUENCE LKDTKNLVGA SSWNELFWAV HPGGPAILDQ VEAKLELEKG KFQASRDILS DATA SEQUENCE DYGNMSSASV LFVLDRVRER SLESNKSTFG EGSEWGFLIG FGPGLTVETL DATA SEQUENCE LLRALPLQQA 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 0.000 176.402 176.300 0.169 0.000 1.140 1 M CA 0.000 55.358 55.300 0.096 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 K N 0.924 121.414 120.400 0.151 0.000 2.144 2 K HA 0.862 5.184 4.320 0.002 0.000 0.270 2 K C -0.488 176.092 176.600 -0.035 0.000 1.005 2 K CA 0.100 56.439 56.287 0.087 0.000 0.932 2 K CB 0.652 33.186 32.500 0.057 0.000 1.021 2 K HN 1.715 nan 8.250 nan 0.000 0.462 3 H N 1.210 120.045 119.070 -0.392 0.000 3.018 3 H HA 0.317 4.875 4.556 0.002 0.000 0.334 3 H C -0.047 174.904 175.328 -0.628 0.000 0.983 3 H CA -0.695 55.071 56.048 -0.471 0.000 1.363 3 H CB 0.359 29.945 29.762 -0.293 0.000 1.668 3 H HN 1.006 nan 8.280 nan 0.000 0.513 4 H N 2.364 121.258 119.070 -0.294 0.000 1.452 4 H HA -0.293 4.265 4.556 0.002 0.000 0.090 4 H C 0.256 175.379 175.328 -0.343 0.000 0.836 4 H CA 2.016 57.907 56.048 -0.261 0.000 1.901 4 H CB -0.717 28.938 29.762 -0.178 0.000 2.257 4 H HN 0.822 nan 8.280 nan 0.000 0.961 5 H N 2.280 121.350 119.070 0.000 0.000 2.505 5 H HA 0.158 4.715 4.556 0.002 0.000 0.289 5 H C 1.002 176.271 175.328 -0.098 0.000 1.052 5 H CA 0.632 56.652 56.048 -0.046 0.000 1.156 5 H CB 0.134 29.905 29.762 0.014 0.000 1.507 5 H HN 0.427 nan 8.280 nan 0.000 0.548 6 H N -2.518 116.429 119.070 -0.204 0.000 3.218 6 H HA 0.499 5.057 4.556 0.002 0.000 0.303 6 H C -0.631 174.323 175.328 -0.623 0.000 1.605 6 H CA -0.833 55.012 56.048 -0.339 0.000 1.298 6 H CB 1.423 31.072 29.762 -0.188 0.000 1.856 6 H HN 0.049 nan 8.280 nan 0.000 0.656 7 H N -0.931 118.085 119.070 -0.090 0.000 2.949 7 H HA 0.462 5.019 4.556 0.002 0.000 0.356 7 H C -0.556 174.583 175.328 -0.314 0.000 1.212 7 H CA -0.519 55.431 56.048 -0.164 0.000 1.136 7 H CB 2.172 31.906 29.762 -0.047 0.000 1.869 7 H HN 0.596 nan 8.280 nan 0.000 0.556 8 H N -0.894 118.318 119.070 0.236 0.000 2.996 8 H HA 0.482 5.039 4.556 0.002 0.000 0.368 8 H C -0.096 175.291 175.328 0.098 0.000 1.185 8 H CA -0.202 55.940 56.048 0.157 0.000 1.160 8 H CB 1.200 31.037 29.762 0.126 0.000 1.820 8 H HN 0.940 nan 8.280 nan 0.000 0.547 22 S N 1.701 117.402 115.700 0.002 0.000 2.404 22 S HA 0.566 5.038 4.470 0.002 0.000 0.309 22 S C 0.961 175.563 174.600 0.003 0.000 1.076 22 S CA 0.381 58.583 58.200 0.002 0.000 1.095 22 S CB 1.540 64.741 63.200 0.003 0.000 0.972 22 S HN 0.583 nan 8.310 nan 0.000 0.484 23 S N 3.451 119.153 115.700 0.003 0.000 2.462 23 S HA -0.176 4.296 4.470 0.002 0.000 0.219 23 S C 2.032 176.634 174.600 0.004 0.000 1.048 23 S CA 1.537 59.739 58.200 0.004 0.000 1.119 23 S CB -0.124 63.078 63.200 0.004 0.000 1.100 23 S HN 0.649 nan 8.310 nan 0.000 0.411 24 R N 1.312 121.815 120.500 0.004 0.000 2.064 24 R HA 0.190 4.532 4.340 0.002 0.000 0.221 24 R C 1.377 177.680 176.300 0.005 0.000 1.136 24 R CA 1.111 57.213 56.100 0.005 0.000 0.980 24 R CB -0.678 29.625 30.300 0.005 0.000 0.876 24 R HN 0.624 nan 8.270 nan 0.000 0.437 25 S N 0.496 116.199 115.700 0.005 0.000 2.592 25 S HA 0.052 4.523 4.470 0.002 0.000 0.256 25 S C -0.068 174.535 174.600 0.005 0.000 1.369 25 S CA -0.448 57.755 58.200 0.005 0.000 0.984 25 S CB 0.290 63.493 63.200 0.005 0.000 0.919 25 S HN 0.258 nan 8.310 nan 0.000 0.576 26 R N 0.329 120.832 120.500 0.006 0.000 2.442 26 R HA 0.207 4.548 4.340 0.002 0.000 0.291 26 R C 1.039 177.343 176.300 0.006 0.000 1.069 26 R CA -0.456 55.648 56.100 0.006 0.000 1.022 26 R CB 0.258 30.563 30.300 0.008 0.000 0.976 26 R HN 0.605 nan 8.270 nan 0.000 0.443 27 L N 4.265 125.491 121.223 0.006 0.000 2.109 27 L HA 0.080 4.421 4.340 0.002 0.000 0.207 27 L C 0.335 177.208 176.870 0.005 0.000 1.086 27 L CA 1.787 56.630 54.840 0.005 0.000 0.760 27 L CB 0.251 42.312 42.059 0.004 0.000 0.910 27 L HN 0.499 nan 8.230 nan 0.000 0.437 28 I N 0.014 120.589 120.570 0.008 0.000 2.465 28 I HA 0.440 4.612 4.170 0.002 0.000 0.291 28 I C 0.156 176.281 176.117 0.012 0.000 1.014 28 I CA -0.827 60.479 61.300 0.010 0.000 1.093 28 I CB 1.548 39.557 38.000 0.014 0.000 1.267 28 I HN 0.000 nan 8.210 nan 0.000 0.431 29 A N 6.374 129.201 122.820 0.012 0.000 2.406 29 A HA 0.412 4.733 4.320 0.002 0.000 0.243 29 A C 0.042 177.634 177.584 0.013 0.000 1.082 29 A CA -0.262 51.782 52.037 0.012 0.000 0.786 29 A CB 0.418 19.424 19.000 0.010 0.000 1.029 29 A HN 0.730 nan 8.150 nan 0.000 0.495 30 Q N 0.730 120.537 119.800 0.011 0.000 2.194 30 Q HA 0.724 5.066 4.340 0.002 0.000 0.245 30 Q C -0.075 175.929 176.000 0.007 0.000 0.993 30 Q CA -0.235 55.573 55.803 0.008 0.000 0.930 30 Q CB 1.200 29.941 28.738 0.005 0.000 1.238 30 Q HN 0.852 nan 8.270 nan 0.000 0.486 31 A N 0.277 123.098 122.820 0.002 0.000 2.259 31 A HA 0.478 4.799 4.320 0.002 0.000 0.278 31 A C 0.809 178.397 177.584 0.007 0.000 1.107 31 A CA -0.353 51.686 52.037 0.003 0.000 0.828 31 A CB 0.573 19.569 19.000 -0.007 0.000 1.111 31 A HN 0.549 nan 8.150 nan 0.000 0.498 32 V N 0.260 120.181 119.914 0.011 0.000 2.599 32 V HA 0.199 4.320 4.120 0.002 0.000 0.237 32 V C 1.709 177.817 176.094 0.023 0.000 1.081 32 V CA 1.197 63.508 62.300 0.018 0.000 1.107 32 V CB -1.104 30.731 31.823 0.020 0.000 0.808 32 V HN 1.021 nan 8.190 nan 0.000 0.486 33 G N 1.621 110.433 108.800 0.020 0.000 2.616 33 G HA2 0.394 4.355 3.960 0.002 0.000 0.268 33 G HA3 0.394 4.355 3.960 0.002 0.000 0.268 33 G C -2.460 172.442 174.900 0.003 0.000 1.213 33 G CA -0.673 44.443 45.100 0.025 0.000 0.926 33 G HN 0.289 nan 8.290 nan 0.000 0.523 34 P HA 0.313 nan 4.420 nan 0.000 0.274 34 P C -0.127 177.113 177.300 -0.101 0.000 1.237 34 P CA -0.112 62.930 63.100 -0.096 0.000 0.793 34 P CB 0.941 32.472 31.700 -0.282 0.000 0.977 35 A N 2.094 124.849 122.820 -0.107 0.000 2.498 35 A HA 0.459 4.781 4.320 0.002 0.000 0.239 35 A C 0.713 178.241 177.584 -0.094 0.000 1.068 35 A CA 0.404 52.386 52.037 -0.093 0.000 0.766 35 A CB -0.685 18.259 19.000 -0.092 0.000 1.003 35 A HN 0.689 nan 8.150 nan 0.000 0.497 36 T N -1.092 113.416 114.554 -0.076 0.000 2.906 36 T HA 0.551 4.903 4.350 0.002 0.000 0.295 36 T C -0.651 174.008 174.700 -0.068 0.000 1.061 36 T CA -0.735 61.329 62.100 -0.059 0.000 1.000 36 T CB 1.219 70.054 68.868 -0.055 0.000 1.103 36 T HN 0.579 nan 8.240 nan 0.000 0.486 37 V N 4.098 123.991 119.914 -0.036 0.000 2.405 37 V HA 0.228 4.349 4.120 0.002 0.000 0.264 37 V C 1.054 177.072 176.094 -0.128 0.000 1.048 37 V CA -0.209 62.058 62.300 -0.055 0.000 0.966 37 V CB 0.251 32.119 31.823 0.076 0.000 1.015 37 V HN 0.863 nan 8.190 nan 0.000 0.477 38 L N 4.241 125.363 121.223 -0.168 0.000 2.463 38 L HA 0.537 4.879 4.340 0.002 0.000 0.219 38 L C 0.830 177.618 176.870 -0.137 0.000 1.088 38 L CA 0.685 55.433 54.840 -0.154 0.000 0.849 38 L CB 0.186 42.136 42.059 -0.183 0.000 1.012 38 L HN 0.762 nan 8.230 nan 0.000 0.468 39 A N -0.066 122.651 122.820 -0.171 0.000 2.583 39 A HA 0.735 5.056 4.320 0.002 0.000 0.292 39 A C -1.393 176.115 177.584 -0.126 0.000 1.045 39 A CA -0.514 51.452 52.037 -0.119 0.000 0.672 39 A CB 1.316 20.291 19.000 -0.043 0.000 1.283 39 A HN -0.023 nan 8.150 nan 0.000 0.419 40 M N 0.724 120.262 119.600 -0.103 0.000 2.378 40 M HA 0.620 5.101 4.480 0.002 0.000 0.289 40 M C 0.036 176.262 176.300 -0.123 0.000 1.136 40 M CA -0.299 54.934 55.300 -0.111 0.000 0.917 40 M CB 2.758 35.302 32.600 -0.094 0.000 1.669 40 M HN 1.163 nan 8.290 nan 0.000 0.461 41 G N 1.897 110.607 108.800 -0.150 0.000 2.642 41 G HA2 0.911 4.873 3.960 0.002 0.000 0.293 41 G HA3 0.911 4.873 3.960 0.002 0.000 0.293 41 G C -1.919 172.823 174.900 -0.263 0.000 1.341 41 G CA -0.686 44.314 45.100 -0.166 0.000 0.916 41 G HN 0.744 nan 8.290 nan 0.000 0.474 42 K N -1.357 118.857 120.400 -0.309 0.000 2.555 42 K HA 0.861 5.183 4.320 0.002 0.000 0.279 42 K C -1.229 175.217 176.600 -0.256 0.000 0.986 42 K CA -1.036 54.975 56.287 -0.461 0.000 0.880 42 K CB 2.249 34.078 32.500 -1.119 0.000 1.474 42 K HN 1.368 nan 8.250 nan 0.000 0.433 43 A N 0.491 123.230 122.820 -0.135 0.000 2.589 43 A HA 0.677 4.998 4.320 0.002 0.000 0.296 43 A C -1.339 176.247 177.584 0.003 0.000 1.062 43 A CA -0.433 51.576 52.037 -0.047 0.000 0.686 43 A CB 1.710 20.698 19.000 -0.021 0.000 1.282 43 A HN 1.089 nan 8.150 nan 0.000 0.404 44 V N -1.091 118.778 119.914 -0.074 0.000 3.049 44 V HA 0.891 5.012 4.120 0.002 0.000 0.309 44 V C -2.847 173.141 176.094 -0.175 0.000 1.148 44 V CA -2.104 60.100 62.300 -0.160 0.000 0.990 44 V CB 1.614 33.238 31.823 -0.331 0.000 1.039 44 V HN 0.816 nan 8.190 nan 0.000 0.430 45 P HA 0.242 nan 4.420 nan 0.000 0.271 45 P C 0.713 178.028 177.300 0.025 0.000 1.244 45 P CA 0.418 63.302 63.100 -0.360 0.000 0.793 45 P CB 1.017 32.261 31.700 -0.760 0.000 0.984 46 A N 1.282 124.157 122.820 0.091 0.000 1.968 46 A HA -0.066 4.255 4.320 0.002 0.000 0.217 46 A C 0.969 178.639 177.584 0.144 0.000 1.169 46 A CA 0.757 52.881 52.037 0.145 0.000 0.638 46 A CB -0.844 18.234 19.000 0.129 0.000 0.812 46 A HN 0.576 nan 8.150 nan 0.000 0.446 47 N N 0.954 119.759 118.700 0.174 0.000 2.416 47 N HA 0.251 4.993 4.740 0.002 0.000 0.265 47 N C -0.894 174.683 175.510 0.112 0.000 1.195 47 N CA 0.247 53.395 53.050 0.164 0.000 0.943 47 N CB 1.269 40.002 38.487 0.410 0.000 1.115 47 N HN 0.047 nan 8.380 nan 0.000 0.481 48 V N 3.732 123.554 119.914 -0.154 0.000 2.407 48 V HA 0.356 4.478 4.120 0.002 0.000 0.278 48 V C -0.281 175.638 176.094 -0.292 0.000 1.037 48 V CA -0.436 61.685 62.300 -0.298 0.000 0.900 48 V CB 0.118 31.733 31.823 -0.345 0.000 0.983 48 V HN 0.374 nan 8.190 nan 0.000 0.459 49 F N 2.935 122.790 119.950 -0.159 0.000 2.445 49 F HA 0.441 4.969 4.527 0.002 0.000 0.348 49 F C 0.586 176.387 175.800 0.002 0.000 1.125 49 F CA -0.925 57.087 58.000 0.020 0.000 0.983 49 F CB 1.348 40.518 39.000 0.282 0.000 1.198 49 F HN 0.420 nan 8.300 nan 0.000 0.436 50 E N 2.718 122.989 120.200 0.119 0.000 2.376 50 E HA -0.046 4.305 4.350 0.002 0.000 0.266 50 E C 0.899 177.603 176.600 0.173 0.000 1.009 50 E CA 0.005 56.454 56.400 0.081 0.000 0.902 50 E CB 1.020 30.745 29.700 0.042 0.000 0.972 50 E HN 0.620 nan 8.360 nan 0.000 0.439 51 Q N 3.589 123.444 119.800 0.092 0.000 2.124 51 Q HA -0.158 4.184 4.340 0.002 0.000 0.202 51 Q C 1.845 177.916 176.000 0.117 0.000 0.977 51 Q CA 2.004 57.865 55.803 0.097 0.000 0.850 51 Q CB -0.230 28.502 28.738 -0.010 0.000 0.901 51 Q HN 0.692 nan 8.270 nan 0.000 0.429 52 A N -0.463 122.401 122.820 0.073 0.000 1.903 52 A HA -0.227 4.094 4.320 0.002 0.000 0.219 52 A C 2.076 179.721 177.584 0.101 0.000 1.191 52 A CA 2.406 54.478 52.037 0.059 0.000 0.638 52 A CB -1.115 17.907 19.000 0.037 0.000 0.823 52 A HN 0.583 nan 8.150 nan 0.000 0.451 53 T N -5.214 109.431 114.554 0.152 0.000 3.176 53 T HA 0.185 4.536 4.350 0.002 0.000 0.263 53 T C 1.149 176.034 174.700 0.309 0.000 1.021 53 T CA 0.396 62.607 62.100 0.185 0.000 0.905 53 T CB -0.275 68.681 68.868 0.146 0.000 1.057 53 T HN 0.355 nan 8.240 nan 0.000 0.558 54 Y N 3.213 123.670 120.300 0.261 0.000 2.224 54 Y HA 0.093 4.644 4.550 0.002 0.000 0.289 54 Y C -1.136 175.113 175.900 0.582 0.000 1.146 54 Y CA 0.681 59.038 58.100 0.430 0.000 1.182 54 Y CB -1.042 37.636 38.460 0.363 0.000 0.983 54 Y HN 0.243 nan 8.280 nan 0.000 0.524 55 P HA -0.145 nan 4.420 nan 0.000 0.216 55 P C 1.216 178.735 177.300 0.366 0.000 1.150 55 P CA 2.174 65.611 63.100 0.561 0.000 0.837 55 P CB 0.048 31.950 31.700 0.337 0.000 0.786 56 D N -1.424 119.125 120.400 0.248 0.000 2.084 56 D HA -0.173 4.468 4.640 0.002 0.000 0.194 56 D C 1.740 178.172 176.300 0.220 0.000 0.990 56 D CA 1.079 55.196 54.000 0.195 0.000 0.826 56 D CB -1.010 39.890 40.800 0.167 0.000 0.971 56 D HN 0.137 nan 8.370 nan 0.000 0.453 57 F N 0.871 120.899 119.950 0.131 0.000 2.102 57 F HA -0.205 4.323 4.527 0.002 0.000 0.298 57 F C 2.147 178.013 175.800 0.110 0.000 1.105 57 F CA 1.009 59.087 58.000 0.130 0.000 1.239 57 F CB -0.502 38.624 39.000 0.209 0.000 0.991 57 F HN -0.143 nan 8.300 nan 0.000 0.474 58 F N 0.309 120.093 119.950 -0.277 0.000 2.069 58 F HA -0.222 4.307 4.527 0.002 0.000 0.298 58 F C 1.970 177.610 175.800 -0.266 0.000 1.113 58 F CA 1.731 59.508 58.000 -0.371 0.000 1.214 58 F CB -1.186 37.607 39.000 -0.345 0.000 0.978 58 F HN -0.004 nan 8.300 nan 0.000 0.474 59 F N 0.521 120.290 119.950 -0.303 0.000 2.407 59 F HA -0.123 4.405 4.527 0.002 0.000 0.299 59 F C 2.240 177.871 175.800 -0.282 0.000 1.097 59 F CA 0.882 58.668 58.000 -0.356 0.000 1.422 59 F CB -0.894 38.005 39.000 -0.168 0.000 1.067 59 F HN 0.023 nan 8.300 nan 0.000 0.539 60 N N 0.096 118.741 118.700 -0.093 0.000 2.148 60 N HA -0.112 4.630 4.740 0.002 0.000 0.186 60 N C 2.010 177.393 175.510 -0.211 0.000 1.031 60 N CA 0.942 53.923 53.050 -0.114 0.000 0.848 60 N CB -0.573 37.876 38.487 -0.063 0.000 1.005 60 N HN 0.192 nan 8.380 nan 0.000 0.427 61 I N 1.369 121.719 120.570 -0.366 0.000 2.614 61 I HA -0.144 4.027 4.170 0.002 0.000 0.258 61 I C 1.487 177.460 176.117 -0.241 0.000 1.189 61 I CA 1.217 62.318 61.300 -0.333 0.000 1.462 61 I CB -0.411 37.261 38.000 -0.548 0.000 1.092 61 I HN 0.184 nan 8.210 nan 0.000 0.442 62 T N -2.652 111.692 114.554 -0.349 0.000 3.145 62 T HA 0.171 4.523 4.350 0.002 0.000 0.255 62 T C 0.598 175.114 174.700 -0.306 0.000 1.039 62 T CA -0.233 61.653 62.100 -0.358 0.000 0.928 62 T CB -0.651 67.817 68.868 -0.668 0.000 1.029 62 T HN 0.372 nan 8.240 nan 0.000 0.554 63 N N 1.203 119.767 118.700 -0.227 0.000 2.705 63 N HA -0.137 4.604 4.740 0.002 0.000 0.255 63 N C -0.118 175.289 175.510 -0.171 0.000 1.008 63 N CA 0.905 53.862 53.050 -0.155 0.000 0.742 63 N CB -1.583 36.836 38.487 -0.113 0.000 0.906 63 N HN 0.527 nan 8.380 nan 0.000 0.541 64 S N -0.737 114.838 115.700 -0.208 0.000 2.663 64 S HA 0.176 4.648 4.470 0.002 0.000 0.243 64 S C 1.267 175.920 174.600 0.089 0.000 1.009 64 S CA -0.635 57.463 58.200 -0.171 0.000 0.988 64 S CB 0.439 63.302 63.200 -0.562 0.000 0.896 64 S HN 0.303 nan 8.310 nan 0.000 0.502 65 N N 2.449 121.186 118.700 0.061 0.000 2.443 65 N HA -0.063 4.678 4.740 0.002 0.000 0.184 65 N C 0.242 175.789 175.510 0.062 0.000 1.037 65 N CA 0.936 54.039 53.050 0.089 0.000 0.896 65 N CB -0.055 38.456 38.487 0.040 0.000 0.959 65 N HN 0.414 nan 8.380 nan 0.000 0.442 66 D N 0.449 120.872 120.400 0.039 0.000 2.370 66 D HA 0.078 4.719 4.640 0.002 0.000 0.230 66 D C -0.115 176.206 176.300 0.035 0.000 1.143 66 D CA 0.296 54.310 54.000 0.023 0.000 0.834 66 D CB 0.126 40.928 40.800 0.003 0.000 0.944 66 D HN 0.217 nan 8.370 nan 0.000 0.504 67 K N 1.192 121.641 120.400 0.083 0.000 3.084 67 K HA 0.157 4.479 4.320 0.002 0.000 0.172 67 K C -1.824 174.835 176.600 0.098 0.000 1.078 67 K CA -1.174 55.175 56.287 0.103 0.000 0.875 67 K CB 2.014 34.602 32.500 0.147 0.000 1.064 67 K HN -0.100 nan 8.250 nan 0.000 0.597 68 P HA -0.239 nan 4.420 nan 0.000 0.216 68 P C 1.212 178.492 177.300 -0.033 0.000 1.150 68 P CA 1.303 64.385 63.100 -0.030 0.000 0.837 68 P CB 0.413 32.101 31.700 -0.019 0.000 0.786 69 A N 0.031 122.854 122.820 0.005 0.000 1.877 69 A HA -0.153 4.169 4.320 0.002 0.000 0.216 69 A C 2.285 179.890 177.584 0.035 0.000 1.186 69 A CA 1.514 53.559 52.037 0.013 0.000 0.620 69 A CB -1.641 17.371 19.000 0.020 0.000 0.822 69 A HN 0.179 nan 8.150 nan 0.000 0.443 70 L N -0.075 121.197 121.223 0.082 0.000 2.083 70 L HA -0.102 4.240 4.340 0.002 0.000 0.209 70 L C 2.288 179.251 176.870 0.156 0.000 1.083 70 L CA 2.478 57.419 54.840 0.169 0.000 0.752 70 L CB -0.481 41.728 42.059 0.250 0.000 0.899 70 L HN 0.470 nan 8.230 nan 0.000 0.433 71 K N -0.866 119.451 120.400 -0.137 0.000 2.097 71 K HA -0.130 4.192 4.320 0.002 0.000 0.205 71 K C 1.975 178.441 176.600 -0.223 0.000 1.050 71 K CA 1.162 57.023 56.287 -0.710 0.000 0.938 71 K CB -0.159 31.750 32.500 -0.985 0.000 0.718 71 K HN 0.415 nan 8.250 nan 0.000 0.442 72 A N 1.411 124.168 122.820 -0.105 0.000 1.930 72 A HA -0.179 4.142 4.320 0.002 0.000 0.217 72 A C 2.011 179.600 177.584 0.008 0.000 1.175 72 A CA 1.612 53.623 52.037 -0.045 0.000 0.627 72 A CB -0.386 18.596 19.000 -0.029 0.000 0.815 72 A HN 0.340 nan 8.150 nan 0.000 0.443 73 K N -1.608 118.825 120.400 0.056 0.000 2.025 73 K HA -0.131 4.190 4.320 0.002 0.000 0.207 73 K C 1.779 178.470 176.600 0.153 0.000 1.049 73 K CA 1.538 57.881 56.287 0.094 0.000 0.933 73 K CB -0.312 32.259 32.500 0.119 0.000 0.714 73 K HN 0.378 nan 8.250 nan 0.000 0.438 74 F N 2.071 122.060 119.950 0.065 0.000 2.186 74 F HA -0.166 4.362 4.527 0.002 0.000 0.299 74 F C 2.398 178.244 175.800 0.076 0.000 1.090 74 F CA 1.667 59.744 58.000 0.129 0.000 1.307 74 F CB -0.410 38.778 39.000 0.314 0.000 1.019 74 F HN 0.128 nan 8.300 nan 0.000 0.489 75 Q N 0.699 120.480 119.800 -0.032 0.000 2.084 75 Q HA -0.205 4.137 4.340 0.002 0.000 0.202 75 Q C 2.467 178.389 176.000 -0.129 0.000 0.978 75 Q CA 1.933 57.663 55.803 -0.122 0.000 0.844 75 Q CB -0.449 28.256 28.738 -0.056 0.000 0.898 75 Q HN 0.429 nan 8.270 nan 0.000 0.426 76 R N -0.411 120.045 120.500 -0.073 0.000 2.081 76 R HA -0.083 4.258 4.340 0.002 0.000 0.235 76 R C 2.189 178.437 176.300 -0.087 0.000 1.131 76 R CA 1.559 57.623 56.100 -0.060 0.000 0.960 76 R CB -0.296 29.989 30.300 -0.025 0.000 0.856 76 R HN 0.391 nan 8.270 nan 0.000 0.436 77 I N -0.068 120.440 120.570 -0.104 0.000 2.226 77 I HA -0.354 3.817 4.170 0.002 0.000 0.245 77 I C 2.404 178.403 176.117 -0.198 0.000 1.100 77 I CA 0.998 62.225 61.300 -0.121 0.000 1.374 77 I CB -0.263 37.693 38.000 -0.074 0.000 1.057 77 I HN 0.339 nan 8.210 nan 0.000 0.413 78 C N 0.636 119.740 119.300 -0.327 0.000 2.446 78 C HA -0.151 4.310 4.460 0.002 0.000 0.277 78 C C 2.400 177.292 174.990 -0.162 0.000 1.275 78 C CA 0.689 59.528 59.018 -0.300 0.000 1.727 78 C CB -1.003 26.505 27.740 -0.387 0.000 2.010 78 C HN 0.514 nan 8.230 nan 0.000 0.486 79 D N 0.708 121.030 120.400 -0.129 0.000 2.178 79 D HA -0.091 4.551 4.640 0.002 0.000 0.201 79 D C 1.824 178.082 176.300 -0.070 0.000 0.980 79 D CA 1.155 55.107 54.000 -0.081 0.000 0.842 79 D CB -0.292 40.471 40.800 -0.062 0.000 0.948 79 D HN 0.571 nan 8.370 nan 0.000 0.472 80 K N 0.078 120.432 120.400 -0.077 0.000 2.372 80 K HA 0.102 4.423 4.320 0.002 0.000 0.200 80 K C 1.664 178.222 176.600 -0.071 0.000 1.022 80 K CA 0.002 56.251 56.287 -0.063 0.000 1.125 80 K CB 0.607 33.075 32.500 -0.055 0.000 0.855 80 K HN -0.003 nan 8.250 nan 0.000 0.524 81 S N 0.215 115.861 115.700 -0.090 0.000 2.453 81 S HA -0.032 4.440 4.470 0.002 0.000 0.231 81 S C 1.666 176.216 174.600 -0.083 0.000 1.005 81 S CA 0.733 58.874 58.200 -0.099 0.000 0.949 81 S CB -0.347 62.777 63.200 -0.126 0.000 0.774 81 S HN 0.431 nan 8.310 nan 0.000 0.510 82 G N 0.826 109.586 108.800 -0.068 0.000 2.148 82 G HA2 -0.237 3.724 3.960 0.002 0.000 0.254 82 G HA3 -0.237 3.724 3.960 0.002 0.000 0.254 82 G C -0.039 174.824 174.900 -0.062 0.000 0.981 82 G CA 0.417 45.484 45.100 -0.055 0.000 0.670 82 G HN 0.618 nan 8.290 nan 0.000 0.528 83 I N -0.246 120.279 120.570 -0.076 0.000 2.377 83 I HA 0.382 4.553 4.170 0.002 0.000 0.293 83 I C 1.135 177.207 176.117 -0.075 0.000 0.987 83 I CA -0.657 60.592 61.300 -0.084 0.000 1.185 83 I CB 1.813 39.751 38.000 -0.103 0.000 1.341 83 I HN 0.084 nan 8.210 nan 0.000 0.455 84 K N 5.837 126.189 120.400 -0.080 0.000 2.244 84 K HA 0.145 4.467 4.320 0.002 0.000 0.200 84 K C 0.107 176.663 176.600 -0.074 0.000 1.052 84 K CA 0.640 56.885 56.287 -0.069 0.000 0.980 84 K CB 0.583 33.039 32.500 -0.072 0.000 0.838 84 K HN 0.696 nan 8.250 nan 0.000 0.481 85 K N -0.709 119.624 120.400 -0.111 0.000 2.579 85 K HA 0.428 4.749 4.320 0.002 0.000 0.284 85 K C -1.410 175.085 176.600 -0.175 0.000 0.990 85 K CA -1.088 55.121 56.287 -0.129 0.000 0.880 85 K CB 1.932 34.333 32.500 -0.164 0.000 1.488 85 K HN -0.150 nan 8.250 nan 0.000 0.425 86 R N 0.383 120.743 120.500 -0.233 0.000 2.774 86 R HA 0.393 4.735 4.340 0.002 0.000 0.272 86 R C -1.112 174.875 176.300 -0.521 0.000 1.000 86 R CA -1.023 54.855 56.100 -0.370 0.000 0.906 86 R CB 1.955 31.891 30.300 -0.606 0.000 1.227 86 R HN 0.605 nan 8.270 nan 0.000 0.468 87 H N 1.439 120.191 119.070 -0.529 0.000 2.466 87 H HA 0.422 4.979 4.556 0.002 0.000 0.338 87 H C -0.952 174.043 175.328 -0.556 0.000 1.091 87 H CA -0.273 55.577 56.048 -0.331 0.000 1.207 87 H CB 1.390 31.076 29.762 -0.126 0.000 1.466 87 H HN 0.242 nan 8.280 nan 0.000 0.493 88 F N 0.685 120.727 119.950 0.153 0.000 2.578 88 F HA 0.139 4.667 4.527 0.002 0.000 0.311 88 F C 0.176 176.045 175.800 0.116 0.000 1.094 88 F CA -0.830 57.200 58.000 0.050 0.000 0.923 88 F CB 0.918 39.838 39.000 -0.133 0.000 1.230 88 F HN 0.469 nan 8.300 nan 0.000 0.450 89 Y N 0.911 121.388 120.300 0.297 0.000 2.337 89 Y HA 0.185 4.736 4.550 0.002 0.000 0.293 89 Y C 1.049 177.046 175.900 0.161 0.000 1.123 89 Y CA 0.490 58.706 58.100 0.193 0.000 1.201 89 Y CB -0.122 38.417 38.460 0.131 0.000 1.011 89 Y HN 0.248 nan 8.280 nan 0.000 0.545 90 L N 2.095 123.487 121.223 0.281 0.000 2.490 90 L HA 0.095 4.436 4.340 0.002 0.000 0.274 90 L C -0.183 176.780 176.870 0.154 0.000 1.201 90 L CA 0.222 55.114 54.840 0.086 0.000 0.869 90 L CB 0.216 42.179 42.059 -0.160 0.000 1.123 90 L HN 0.276 nan 8.230 nan 0.000 0.484 91 D N 0.162 120.668 120.400 0.177 0.000 2.812 91 D HA 0.136 4.777 4.640 0.002 0.000 0.318 91 D C 0.243 176.718 176.300 0.292 0.000 1.234 91 D CA -0.720 53.465 54.000 0.308 0.000 0.989 91 D CB 0.671 41.633 40.800 0.270 0.000 1.442 91 D HN 0.256 nan 8.370 nan 0.000 0.537 92 Q N 0.009 120.014 119.800 0.342 0.000 2.045 92 Q HA -0.192 4.150 4.340 0.002 0.000 0.206 92 Q C 1.786 177.875 176.000 0.149 0.000 0.991 92 Q CA 2.203 58.178 55.803 0.286 0.000 0.851 92 Q CB -0.146 28.748 28.738 0.260 0.000 0.911 92 Q HN 0.436 nan 8.270 nan 0.000 0.418 93 K N 0.227 120.700 120.400 0.122 0.000 2.009 93 K HA -0.162 4.159 4.320 0.002 0.000 0.210 93 K C 2.075 178.706 176.600 0.051 0.000 1.049 93 K CA 1.870 58.202 56.287 0.076 0.000 0.929 93 K CB -0.536 32.006 32.500 0.070 0.000 0.714 93 K HN 0.415 nan 8.250 nan 0.000 0.440 94 I N 1.169 121.770 120.570 0.052 0.000 2.179 94 I HA -0.306 3.865 4.170 0.002 0.000 0.242 94 I C 2.439 178.547 176.117 -0.014 0.000 1.088 94 I CA 1.014 62.324 61.300 0.017 0.000 1.357 94 I CB -0.244 37.765 38.000 0.016 0.000 1.051 94 I HN 0.123 nan 8.210 nan 0.000 0.409 95 L N 0.261 121.468 121.223 -0.026 0.000 2.083 95 L HA -0.191 4.150 4.340 0.002 0.000 0.209 95 L C 2.401 179.253 176.870 -0.030 0.000 1.083 95 L CA 1.365 56.161 54.840 -0.073 0.000 0.752 95 L CB -0.521 41.464 42.059 -0.123 0.000 0.899 95 L HN 0.267 nan 8.230 nan 0.000 0.433 96 E N -0.568 119.632 120.200 0.000 0.000 2.208 96 E HA -0.120 4.231 4.350 0.002 0.000 0.193 96 E C 2.040 178.640 176.600 -0.000 0.000 0.988 96 E CA 0.971 57.373 56.400 0.003 0.000 0.828 96 E CB 0.090 29.801 29.700 0.019 0.000 0.763 96 E HN 0.331 nan 8.360 nan 0.000 0.478 97 S N 0.632 116.332 115.700 -0.000 0.000 2.562 97 S HA 0.074 4.545 4.470 0.002 0.000 0.221 97 S C 0.511 175.105 174.600 -0.009 0.000 0.975 97 S CA 0.131 58.329 58.200 -0.002 0.000 0.918 97 S CB 0.163 63.364 63.200 0.001 0.000 0.772 97 S HN 0.198 nan 8.310 nan 0.000 0.531 98 N N 1.605 120.296 118.700 -0.015 0.000 2.733 98 N HA 0.157 4.898 4.740 0.002 0.000 0.271 98 N C -2.411 173.092 175.510 -0.011 0.000 1.720 98 N CA -0.916 52.125 53.050 -0.015 0.000 0.803 98 N CB 1.436 39.910 38.487 -0.023 0.000 1.208 98 N HN 0.168 nan 8.380 nan 0.000 0.498 99 P HA -0.184 nan 4.420 nan 0.000 0.217 99 P C 1.264 178.565 177.300 0.001 0.000 1.148 99 P CA 1.025 64.121 63.100 -0.007 0.000 0.828 99 P CB 0.460 32.153 31.700 -0.010 0.000 0.783 100 A N -0.147 122.673 122.820 0.000 0.000 1.972 100 A HA -0.127 4.194 4.320 0.002 0.000 0.219 100 A C 2.308 179.905 177.584 0.022 0.000 1.169 100 A CA 1.701 53.739 52.037 0.002 0.000 0.635 100 A CB -1.357 17.639 19.000 -0.006 0.000 0.810 100 A HN 0.156 nan 8.150 nan 0.000 0.446 101 M N -1.330 118.295 119.600 0.040 0.000 2.557 101 M HA -0.077 4.404 4.480 0.002 0.000 0.259 101 M C 1.161 177.580 176.300 0.200 0.000 1.086 101 M CA 0.521 55.885 55.300 0.106 0.000 1.096 101 M CB -0.211 32.436 32.600 0.079 0.000 1.424 101 M HN 0.471 nan 8.290 nan 0.000 0.488 102 C N 0.616 119.987 119.300 0.117 0.000 2.754 102 C HA 0.130 4.591 4.460 0.002 0.000 0.276 102 C C 1.679 176.674 174.990 0.008 0.000 1.264 102 C CA -0.230 58.855 59.018 0.111 0.000 1.700 102 C CB -1.669 26.094 27.740 0.038 0.000 1.885 102 C HN 0.506 nan 8.230 nan 0.000 0.607 103 T N -3.108 111.456 114.554 0.017 0.000 2.893 103 T HA 0.312 4.664 4.350 0.002 0.000 0.279 103 T C 0.636 175.358 174.700 0.037 0.000 0.991 103 T CA -0.252 61.851 62.100 0.004 0.000 0.950 103 T CB 0.976 69.848 68.868 0.007 0.000 1.223 103 T HN 0.229 nan 8.240 nan 0.000 0.585 104 Y N 0.600 120.850 120.300 -0.084 0.000 2.163 104 Y HA 0.341 4.893 4.550 0.002 0.000 0.288 104 Y C 1.676 177.542 175.900 -0.057 0.000 1.112 104 Y CA 1.079 59.130 58.100 -0.081 0.000 1.104 104 Y CB 0.127 38.540 38.460 -0.079 0.000 1.016 104 Y HN 0.393 nan 8.280 nan 0.000 0.497 105 M N 1.111 120.559 119.600 -0.254 0.000 2.625 105 M HA 0.164 4.645 4.480 0.002 0.000 0.396 105 M C -0.322 175.892 176.300 -0.143 0.000 1.174 105 M CA -0.115 54.980 55.300 -0.340 0.000 0.898 105 M CB -0.341 31.971 32.600 -0.480 0.000 1.450 105 M HN 0.277 nan 8.290 nan 0.000 0.522 106 E N 1.615 121.771 120.200 -0.073 0.000 2.415 106 E HA 0.074 4.426 4.350 0.002 0.000 0.262 106 E C -0.463 176.106 176.600 -0.053 0.000 1.038 106 E CA 0.223 56.596 56.400 -0.045 0.000 0.921 106 E CB 0.974 30.660 29.700 -0.023 0.000 0.950 106 E HN 0.110 nan 8.360 nan 0.000 0.438 107 T N 2.894 117.422 114.554 -0.044 0.000 2.866 107 T HA 0.027 4.378 4.350 0.002 0.000 0.293 107 T C 0.528 175.207 174.700 -0.036 0.000 1.005 107 T CA 0.821 62.895 62.100 -0.043 0.000 1.162 107 T CB 0.181 69.027 68.868 -0.035 0.000 0.968 107 T HN 0.568 nan 8.240 nan 0.000 0.530 108 S N 1.624 117.302 115.700 -0.038 0.000 2.822 108 S HA 0.052 4.524 4.470 0.002 0.000 0.251 108 S C 1.164 175.748 174.600 -0.028 0.000 0.946 108 S CA -0.486 57.698 58.200 -0.027 0.000 1.377 108 S CB -0.370 62.821 63.200 -0.016 0.000 1.230 108 S HN 0.390 nan 8.310 nan 0.000 0.671 109 L N 3.216 124.416 121.223 -0.038 0.000 2.042 109 L HA 0.005 4.346 4.340 0.002 0.000 0.210 109 L C 1.846 178.694 176.870 -0.036 0.000 1.076 109 L CA 2.135 56.950 54.840 -0.041 0.000 0.749 109 L CB -1.066 40.962 42.059 -0.051 0.000 0.893 109 L HN 0.282 nan 8.230 nan 0.000 0.432 110 N N -0.332 118.348 118.700 -0.034 0.000 2.104 110 N HA -0.209 4.533 4.740 0.002 0.000 0.190 110 N C 2.076 177.570 175.510 -0.026 0.000 1.024 110 N CA 1.914 54.946 53.050 -0.031 0.000 0.853 110 N CB -1.000 37.470 38.487 -0.028 0.000 1.008 110 N HN 0.734 nan 8.380 nan 0.000 0.424 111 C N 0.270 119.556 119.300 -0.022 0.000 2.450 111 C HA 0.209 4.671 4.460 0.002 0.000 0.279 111 C C 2.438 177.418 174.990 -0.018 0.000 1.335 111 C CA -0.128 58.879 59.018 -0.019 0.000 1.749 111 C CB -1.051 26.680 27.740 -0.016 0.000 1.963 111 C HN 0.275 nan 8.230 nan 0.000 0.501 112 R N 0.542 121.032 120.500 -0.015 0.000 2.075 112 R HA -0.079 4.263 4.340 0.002 0.000 0.232 112 R C 2.690 178.981 176.300 -0.016 0.000 1.126 112 R CA 1.512 57.606 56.100 -0.009 0.000 0.963 112 R CB -0.351 29.946 30.300 -0.005 0.000 0.858 112 R HN 0.590 nan 8.270 nan 0.000 0.435 113 Q N 0.541 120.325 119.800 -0.027 0.000 2.084 113 Q HA -0.164 4.177 4.340 0.002 0.000 0.202 113 Q C 1.921 177.906 176.000 -0.026 0.000 0.978 113 Q CA 1.205 56.987 55.803 -0.033 0.000 0.844 113 Q CB 0.010 28.721 28.738 -0.046 0.000 0.898 113 Q HN 0.374 nan 8.270 nan 0.000 0.426 114 E N 0.508 120.693 120.200 -0.025 0.000 2.085 114 E HA -0.141 4.210 4.350 0.002 0.000 0.194 114 E C 2.157 178.740 176.600 -0.028 0.000 0.994 114 E CA 0.792 57.177 56.400 -0.025 0.000 0.801 114 E CB -0.241 29.445 29.700 -0.024 0.000 0.743 114 E HN 0.422 nan 8.360 nan 0.000 0.453 115 I N 1.024 121.578 120.570 -0.027 0.000 2.193 115 I HA -0.212 3.959 4.170 0.002 0.000 0.240 115 I C 2.578 178.676 176.117 -0.032 0.000 1.084 115 I CA 1.047 62.326 61.300 -0.036 0.000 1.365 115 I CB -0.401 37.585 38.000 -0.025 0.000 1.064 115 I HN -0.006 nan 8.210 nan 0.000 0.410 116 A N 0.528 123.344 122.820 -0.007 0.000 1.902 116 A HA -0.150 4.171 4.320 0.002 0.000 0.217 116 A C 2.400 179.995 177.584 0.018 0.000 1.181 116 A CA 1.645 53.692 52.037 0.017 0.000 0.623 116 A CB -1.039 17.975 19.000 0.023 0.000 0.818 116 A HN 0.244 nan 8.150 nan 0.000 0.443 117 V N -0.425 119.493 119.914 0.007 0.000 2.568 117 V HA -0.256 3.865 4.120 0.002 0.000 0.253 117 V C 2.827 178.927 176.094 0.010 0.000 1.072 117 V CA 2.013 64.324 62.300 0.018 0.000 1.084 117 V CB -0.977 30.847 31.823 0.003 0.000 0.676 117 V HN 0.646 nan 8.190 nan 0.000 0.469 118 A N -1.252 121.558 122.820 -0.018 0.000 1.924 118 A HA -0.065 4.257 4.320 0.002 0.000 0.211 118 A C 2.139 179.685 177.584 -0.063 0.000 1.198 118 A CA 0.736 52.750 52.037 -0.038 0.000 0.657 118 A CB -0.186 18.779 19.000 -0.059 0.000 0.852 118 A HN 0.535 nan 8.150 nan 0.000 0.454 119 Q N -0.226 119.514 119.800 -0.099 0.000 2.123 119 Q HA -0.064 4.278 4.340 0.002 0.000 0.199 119 Q C 2.061 178.098 176.000 0.061 0.000 0.966 119 Q CA 1.404 57.112 55.803 -0.159 0.000 0.845 119 Q CB -0.273 28.298 28.738 -0.277 0.000 0.907 119 Q HN 0.437 nan 8.270 nan 0.000 0.439 120 V N 2.193 122.157 119.914 0.082 0.000 2.255 120 V HA -0.203 3.918 4.120 0.002 0.000 0.247 120 V C -0.738 175.409 176.094 0.088 0.000 1.051 120 V CA 2.173 64.539 62.300 0.110 0.000 1.018 120 V CB -1.496 30.386 31.823 0.098 0.000 0.641 120 V HN 0.337 nan 8.190 nan 0.000 0.445 121 P HA -0.185 nan 4.420 nan 0.000 0.218 121 P C 1.570 178.902 177.300 0.053 0.000 1.149 121 P CA 1.540 64.667 63.100 0.045 0.000 0.817 121 P CB 0.023 31.742 31.700 0.032 0.000 0.785 122 K N -0.236 120.200 120.400 0.059 0.000 2.026 122 K HA -0.137 4.185 4.320 0.002 0.000 0.208 122 K C 2.154 178.832 176.600 0.130 0.000 1.048 122 K CA 0.984 57.316 56.287 0.075 0.000 0.929 122 K CB -0.591 31.935 32.500 0.044 0.000 0.713 122 K HN -0.043 nan 8.250 nan 0.000 0.439 123 L N 0.949 122.290 121.223 0.197 0.000 2.093 123 L HA -0.034 4.308 4.340 0.002 0.000 0.208 123 L C 2.176 179.104 176.870 0.096 0.000 1.085 123 L CA 1.820 56.773 54.840 0.187 0.000 0.755 123 L CB -0.529 41.668 42.059 0.230 0.000 0.904 123 L HN 0.241 nan 8.230 nan 0.000 0.435 124 A N -0.745 122.122 122.820 0.078 0.000 1.930 124 A HA -0.235 4.086 4.320 0.002 0.000 0.217 124 A C 2.436 180.036 177.584 0.028 0.000 1.175 124 A CA 1.794 53.855 52.037 0.040 0.000 0.627 124 A CB -0.575 18.442 19.000 0.027 0.000 0.815 124 A HN 0.450 nan 8.150 nan 0.000 0.443 125 K N 0.030 120.452 120.400 0.037 0.000 2.057 125 K HA -0.191 4.130 4.320 0.002 0.000 0.207 125 K C 1.818 178.434 176.600 0.028 0.000 1.049 125 K CA 1.703 58.008 56.287 0.030 0.000 0.931 125 K CB -0.211 32.310 32.500 0.035 0.000 0.714 125 K HN 0.649 nan 8.250 nan 0.000 0.440 126 E N 0.105 120.327 120.200 0.037 0.000 2.077 126 E HA -0.174 4.178 4.350 0.002 0.000 0.193 126 E C 2.046 178.646 176.600 0.000 0.000 0.989 126 E CA 1.050 57.466 56.400 0.027 0.000 0.800 126 E CB -0.135 29.590 29.700 0.042 0.000 0.746 126 E HN 0.418 nan 8.360 nan 0.000 0.452 127 A N 1.272 124.087 122.820 -0.008 0.000 1.902 127 A HA -0.177 4.145 4.320 0.002 0.000 0.217 127 A C 2.390 179.948 177.584 -0.043 0.000 1.181 127 A CA 1.663 53.672 52.037 -0.047 0.000 0.623 127 A CB -0.460 18.511 19.000 -0.048 0.000 0.818 127 A HN 0.111 nan 8.150 nan 0.000 0.443 128 S N -0.375 115.313 115.700 -0.020 0.000 2.356 128 S HA -0.152 4.319 4.470 0.002 0.000 0.223 128 S C 2.028 176.632 174.600 0.006 0.000 1.032 128 S CA 1.668 59.859 58.200 -0.014 0.000 1.005 128 S CB -0.329 62.869 63.200 -0.003 0.000 0.867 128 S HN 0.468 nan 8.310 nan 0.000 0.449 129 M N 1.955 121.564 119.600 0.014 0.000 2.159 129 M HA -0.042 4.439 4.480 0.002 0.000 0.263 129 M C 1.580 177.892 176.300 0.020 0.000 1.063 129 M CA 1.147 56.462 55.300 0.026 0.000 1.110 129 M CB -1.630 30.984 32.600 0.023 0.000 1.374 129 M HN 0.238 nan 8.290 nan 0.000 0.411 130 N N 0.685 119.382 118.700 -0.004 0.000 2.188 130 N HA -0.045 4.696 4.740 0.002 0.000 0.184 130 N C 1.757 177.261 175.510 -0.010 0.000 1.018 130 N CA 1.646 54.687 53.050 -0.016 0.000 0.858 130 N CB -0.344 38.113 38.487 -0.050 0.000 0.989 130 N HN 0.354 nan 8.380 nan 0.000 0.426 131 A N 1.173 123.981 122.820 -0.019 0.000 1.873 131 A HA -0.015 4.306 4.320 0.002 0.000 0.215 131 A C 2.296 179.923 177.584 0.073 0.000 1.186 131 A CA 0.822 52.849 52.037 -0.016 0.000 0.616 131 A CB -0.654 18.308 19.000 -0.065 0.000 0.823 131 A HN 0.203 nan 8.150 nan 0.000 0.442 132 I N -0.885 119.752 120.570 0.112 0.000 2.361 132 I HA -0.235 3.936 4.170 0.002 0.000 0.251 132 I C 2.372 178.611 176.117 0.203 0.000 1.133 132 I CA 1.335 62.792 61.300 0.260 0.000 1.413 132 I CB -0.155 37.975 38.000 0.216 0.000 1.073 132 I HN 0.134 nan 8.210 nan 0.000 0.424 133 K N 0.808 121.269 120.400 0.103 0.000 2.057 133 K HA -0.187 4.134 4.320 0.002 0.000 0.206 133 K C 1.961 178.598 176.600 0.062 0.000 1.050 133 K CA 1.217 57.538 56.287 0.058 0.000 0.935 133 K CB -0.289 32.229 32.500 0.029 0.000 0.715 133 K HN 0.329 nan 8.250 nan 0.000 0.439 134 E N -1.003 119.241 120.200 0.073 0.000 2.072 134 E HA -0.211 4.140 4.350 0.002 0.000 0.191 134 E C 1.721 178.399 176.600 0.130 0.000 0.985 134 E CA 0.974 57.412 56.400 0.064 0.000 0.801 134 E CB -0.218 29.500 29.700 0.030 0.000 0.750 134 E HN 0.388 nan 8.360 nan 0.000 0.452 135 W N 1.015 122.285 121.300 -0.050 0.000 2.338 135 W HA -0.087 4.574 4.660 0.002 0.000 0.304 135 W C 1.522 178.019 176.519 -0.037 0.000 1.212 135 W CA 2.706 60.023 57.345 -0.047 0.000 1.264 135 W CB -0.583 28.852 29.460 -0.043 0.000 1.142 135 W HN 0.325 nan 8.180 nan 0.000 0.512 136 G N 0.394 109.173 108.800 -0.035 0.000 2.162 136 G HA2 -0.265 3.696 3.960 0.002 0.000 0.260 136 G HA3 -0.265 3.696 3.960 0.002 0.000 0.260 136 G C 0.432 175.090 174.900 -0.403 0.000 0.976 136 G CA 0.287 45.275 45.100 -0.186 0.000 0.655 136 G HN 0.271 nan 8.290 nan 0.000 0.533 137 R N 0.022 120.040 120.500 -0.804 0.000 2.674 137 R HA 0.571 4.912 4.340 0.002 0.000 0.266 137 R C -2.497 173.445 176.300 -0.597 0.000 1.016 137 R CA -2.315 53.215 56.100 -0.950 0.000 1.062 137 R CB 0.036 29.215 30.300 -1.868 0.000 1.142 137 R HN 0.054 nan 8.270 nan 0.000 0.517 138 P HA 0.045 nan 4.420 nan 0.000 0.268 138 P C 0.395 177.647 177.300 -0.080 0.000 1.205 138 P CA -0.001 62.996 63.100 -0.171 0.000 0.771 138 P CB 0.500 32.126 31.700 -0.123 0.000 0.858 139 K N 0.881 121.294 120.400 0.023 0.000 2.362 139 K HA -0.107 4.214 4.320 0.002 0.000 0.200 139 K C 1.369 178.038 176.600 0.114 0.000 1.046 139 K CA 1.617 57.980 56.287 0.127 0.000 0.952 139 K CB -0.539 32.017 32.500 0.094 0.000 0.753 139 K HN 0.397 nan 8.250 nan 0.000 0.466 140 S N 1.183 116.916 115.700 0.055 0.000 2.474 140 S HA -0.094 4.377 4.470 0.002 0.000 0.235 140 S C 1.419 176.063 174.600 0.074 0.000 0.997 140 S CA 0.767 58.995 58.200 0.047 0.000 0.949 140 S CB -0.151 63.058 63.200 0.015 0.000 0.766 140 S HN 0.455 nan 8.310 nan 0.000 0.517 141 E N 0.518 120.786 120.200 0.114 0.000 2.481 141 E HA 0.211 4.562 4.350 0.002 0.000 0.195 141 E C -0.121 176.643 176.600 0.273 0.000 1.047 141 E CA -0.033 56.474 56.400 0.177 0.000 0.867 141 E CB -0.042 29.756 29.700 0.164 0.000 0.858 141 E HN 0.617 nan 8.360 nan 0.000 0.513 142 I N 2.204 122.929 120.570 0.258 0.000 2.436 142 I HA -0.059 4.113 4.170 0.002 0.000 0.289 142 I C 1.606 177.786 176.117 0.104 0.000 1.083 142 I CA 0.179 61.582 61.300 0.172 0.000 1.372 142 I CB 1.097 39.175 38.000 0.129 0.000 1.408 142 I HN 0.055 nan 8.210 nan 0.000 0.516 143 T N 1.205 115.832 114.554 0.121 0.000 3.015 143 T HA 0.151 4.502 4.350 0.002 0.000 0.250 143 T C 0.400 175.057 174.700 -0.072 0.000 1.057 143 T CA 0.317 62.456 62.100 0.066 0.000 1.066 143 T CB 0.037 69.010 68.868 0.175 0.000 0.959 143 T HN 0.537 nan 8.240 nan 0.000 0.488 144 H N -0.291 118.766 119.070 -0.021 0.000 2.851 144 H HA 0.732 5.290 4.556 0.002 0.000 0.372 144 H C -1.475 173.825 175.328 -0.045 0.000 1.158 144 H CA -1.071 54.957 56.048 -0.032 0.000 1.159 144 H CB 2.068 31.806 29.762 -0.039 0.000 1.757 144 H HN 0.244 nan 8.280 nan 0.000 0.546 145 I N 2.281 122.897 120.570 0.076 0.000 2.499 145 I HA 0.522 4.693 4.170 0.002 0.000 0.288 145 I C -1.441 174.678 176.117 0.003 0.000 1.048 145 I CA -0.812 60.497 61.300 0.016 0.000 1.062 145 I CB 0.944 38.939 38.000 -0.008 0.000 1.238 145 I HN 0.336 nan 8.210 nan 0.000 0.426 146 V N 8.348 128.250 119.914 -0.020 0.000 2.444 146 V HA 0.543 4.665 4.120 0.002 0.000 0.294 146 V C -0.283 175.777 176.094 -0.056 0.000 1.022 146 V CA -0.441 61.838 62.300 -0.035 0.000 0.850 146 V CB 1.658 33.460 31.823 -0.036 0.000 0.992 146 V HN 0.789 nan 8.190 nan 0.000 0.426 147 M N 4.121 123.673 119.600 -0.079 0.000 2.501 147 M HA 0.893 5.375 4.480 0.002 0.000 0.293 147 M C -1.227 174.994 176.300 -0.131 0.000 1.192 147 M CA -0.434 54.807 55.300 -0.099 0.000 0.886 147 M CB 2.374 34.907 32.600 -0.112 0.000 1.710 147 M HN 0.739 nan 8.290 nan 0.000 0.457 148 A N 1.835 124.588 122.820 -0.112 0.000 2.475 148 A HA 0.888 5.209 4.320 0.002 0.000 0.301 148 A C -1.050 176.481 177.584 -0.090 0.000 1.059 148 A CA -0.537 51.430 52.037 -0.116 0.000 0.710 148 A CB 2.118 21.066 19.000 -0.087 0.000 1.288 148 A HN 0.784 nan 8.150 nan 0.000 0.408 149 T N -0.399 114.116 114.554 -0.063 0.000 2.957 149 T HA 0.538 4.889 4.350 0.002 0.000 0.336 149 T C -0.277 174.463 174.700 0.067 0.000 1.462 149 T CA 0.309 62.413 62.100 0.008 0.000 1.073 149 T CB 1.442 70.343 68.868 0.053 0.000 1.319 149 T HN 0.609 nan 8.240 nan 0.000 0.485 150 T N 2.193 116.766 114.554 0.032 0.000 3.132 150 T HA 0.242 4.594 4.350 0.002 0.000 0.274 150 T C 0.205 174.916 174.700 0.018 0.000 1.011 150 T CA -0.155 61.959 62.100 0.024 0.000 0.899 150 T CB 0.228 69.085 68.868 -0.018 0.000 1.089 150 T HN 0.468 nan 8.240 nan 0.000 0.543 151 S N 2.539 118.268 115.700 0.048 0.000 3.158 151 S HA 0.600 5.071 4.470 0.002 0.000 0.215 151 S C 0.770 175.395 174.600 0.042 0.000 1.359 151 S CA -0.568 57.654 58.200 0.037 0.000 0.974 151 S CB 0.193 63.426 63.200 0.054 0.000 1.336 151 S HN 0.788 nan 8.310 nan 0.000 0.488 152 G N 0.902 109.693 108.800 -0.016 0.000 2.746 152 G HA2 0.036 3.997 3.960 0.002 0.000 0.685 152 G HA3 0.036 3.997 3.960 0.002 0.000 0.685 152 G C -0.757 174.005 174.900 -0.229 0.000 1.350 152 G CA -0.542 44.510 45.100 -0.080 0.000 0.837 152 G HN 1.528 nan 8.290 nan 0.000 0.564 153 V N -2.107 117.572 119.914 -0.391 0.000 2.971 153 V HA 0.975 5.096 4.120 0.002 0.000 0.309 153 V C -0.431 175.413 176.094 -0.416 0.000 1.130 153 V CA -0.412 61.357 62.300 -0.886 0.000 0.964 153 V CB 1.951 33.234 31.823 -0.899 0.000 1.029 153 V HN 1.951 nan 8.190 nan 0.000 0.427 154 N N 2.257 120.781 118.700 -0.293 0.000 2.927 154 N HA 0.770 5.512 4.740 0.002 0.000 0.248 154 N C -1.532 174.000 175.510 0.037 0.000 1.443 154 N CA -0.676 52.337 53.050 -0.063 0.000 0.870 154 N CB 2.303 40.794 38.487 0.008 0.000 1.444 154 N HN 0.935 nan 8.380 nan 0.000 0.519 155 M N 1.750 121.365 119.600 0.025 0.000 2.165 155 M HA 0.425 4.906 4.480 0.002 0.000 0.283 155 M C -2.348 173.970 176.300 0.030 0.000 0.978 155 M CA -1.437 53.888 55.300 0.043 0.000 0.948 155 M CB 1.710 34.323 32.600 0.022 0.000 1.599 155 M HN 0.426 nan 8.290 nan 0.000 0.450 156 P HA 0.226 nan 4.420 nan 0.000 0.269 156 P C 0.271 177.625 177.300 0.091 0.000 1.217 156 P CA -0.189 62.942 63.100 0.051 0.000 0.783 156 P CB 0.471 32.191 31.700 0.032 0.000 0.898 157 G N -0.125 108.742 108.800 0.112 0.000 2.616 157 G HA2 0.337 4.298 3.960 0.002 0.000 0.268 157 G HA3 0.337 4.298 3.960 0.002 0.000 0.268 157 G C 0.994 175.950 174.900 0.094 0.000 1.213 157 G CA -0.051 45.156 45.100 0.178 0.000 0.926 157 G HN 0.534 nan 8.290 nan 0.000 0.523 158 A N -0.391 122.483 122.820 0.090 0.000 2.019 158 A HA -0.055 4.267 4.320 0.002 0.000 0.219 158 A C 2.160 179.725 177.584 -0.031 0.000 1.164 158 A CA 1.981 54.038 52.037 0.034 0.000 0.644 158 A CB -0.323 18.700 19.000 0.038 0.000 0.805 158 A HN 0.741 nan 8.150 nan 0.000 0.449 159 E N 0.296 120.444 120.200 -0.086 0.000 2.106 159 E HA -0.184 4.167 4.350 0.002 0.000 0.192 159 E C 1.827 178.409 176.600 -0.031 0.000 0.984 159 E CA 1.502 57.861 56.400 -0.069 0.000 0.806 159 E CB -0.707 28.937 29.700 -0.094 0.000 0.750 159 E HN 0.457 nan 8.360 nan 0.000 0.458 160 L N 1.291 122.503 121.223 -0.018 0.000 2.109 160 L HA 0.132 4.473 4.340 0.002 0.000 0.207 160 L C 2.515 179.387 176.870 0.003 0.000 1.086 160 L CA 2.023 56.860 54.840 -0.005 0.000 0.760 160 L CB -0.938 41.123 42.059 0.003 0.000 0.910 160 L HN 0.162 nan 8.230 nan 0.000 0.437 161 A N -1.397 121.430 122.820 0.011 0.000 1.940 161 A HA -0.202 4.120 4.320 0.002 0.000 0.219 161 A C 2.238 179.829 177.584 0.011 0.000 1.176 161 A CA 2.337 54.383 52.037 0.015 0.000 0.631 161 A CB -1.155 17.860 19.000 0.026 0.000 0.814 161 A HN 0.514 nan 8.150 nan 0.000 0.446 162 T N 0.125 114.683 114.554 0.007 0.000 2.770 162 T HA 0.066 4.417 4.350 0.002 0.000 0.263 162 T C 2.266 176.970 174.700 0.006 0.000 1.039 162 T CA 1.383 63.487 62.100 0.007 0.000 1.142 162 T CB -0.464 68.403 68.868 -0.001 0.000 0.868 162 T HN 0.590 nan 8.240 nan 0.000 0.435 163 A N 1.829 124.650 122.820 0.001 0.000 1.940 163 A HA -0.163 4.158 4.320 0.002 0.000 0.219 163 A C 2.260 179.848 177.584 0.007 0.000 1.176 163 A CA 1.632 53.670 52.037 0.003 0.000 0.631 163 A CB -0.453 18.544 19.000 -0.004 0.000 0.814 163 A HN 0.445 nan 8.150 nan 0.000 0.446 164 K N -0.507 119.897 120.400 0.006 0.000 2.057 164 K HA 0.015 4.336 4.320 0.002 0.000 0.206 164 K C 1.844 178.450 176.600 0.010 0.000 1.050 164 K CA 1.279 57.570 56.287 0.008 0.000 0.935 164 K CB -0.349 32.155 32.500 0.007 0.000 0.715 164 K HN 0.476 nan 8.250 nan 0.000 0.439 165 L N 0.880 122.111 121.223 0.012 0.000 2.131 165 L HA -0.178 4.163 4.340 0.002 0.000 0.210 165 L C 2.180 179.061 176.870 0.017 0.000 1.092 165 L CA 1.038 55.887 54.840 0.015 0.000 0.759 165 L CB -0.353 41.717 42.059 0.018 0.000 0.903 165 L HN 0.193 nan 8.230 nan 0.000 0.435 166 L N -0.557 120.677 121.223 0.018 0.000 2.341 166 L HA 0.084 4.426 4.340 0.002 0.000 0.214 166 L C 1.330 178.213 176.870 0.022 0.000 1.115 166 L CA 0.600 55.453 54.840 0.023 0.000 0.820 166 L CB -0.491 41.583 42.059 0.026 0.000 0.944 166 L HN 0.470 nan 8.230 nan 0.000 0.452 167 G N 0.994 109.805 108.800 0.017 0.000 2.248 167 G HA2 -0.237 3.724 3.960 0.002 0.000 0.263 167 G HA3 -0.237 3.724 3.960 0.002 0.000 0.263 167 G C 0.059 174.970 174.900 0.018 0.000 1.082 167 G CA -0.231 44.878 45.100 0.015 0.000 0.863 167 G HN 0.169 nan 8.290 nan 0.000 0.495 168 L N -0.833 120.401 121.223 0.018 0.000 2.475 168 L HA 0.447 4.788 4.340 0.002 0.000 0.253 168 L C 1.689 178.566 176.870 0.011 0.000 1.198 168 L CA -0.897 53.956 54.840 0.021 0.000 0.814 168 L CB 0.339 42.410 42.059 0.019 0.000 1.134 168 L HN 0.203 nan 8.230 nan 0.000 0.478 169 R N 0.966 121.472 120.500 0.010 0.000 2.698 169 R HA 0.012 4.353 4.340 0.002 0.000 0.266 169 R C -1.558 174.737 176.300 -0.009 0.000 1.026 169 R CA -1.098 55.002 56.100 0.000 0.000 1.102 169 R CB 0.051 30.349 30.300 -0.002 0.000 0.978 169 R HN 0.371 nan 8.270 nan 0.000 0.436 170 P HA -0.113 nan 4.420 nan 0.000 0.222 170 P C 0.126 177.413 177.300 -0.022 0.000 1.147 170 P CA 1.075 64.167 63.100 -0.013 0.000 0.790 170 P CB 0.141 31.835 31.700 -0.010 0.000 0.780 171 N N -0.815 117.868 118.700 -0.029 0.000 2.279 171 N HA 0.012 4.753 4.740 0.002 0.000 0.226 171 N C -0.058 175.410 175.510 -0.070 0.000 1.126 171 N CA -0.285 52.739 53.050 -0.043 0.000 0.846 171 N CB -0.625 37.838 38.487 -0.039 0.000 1.050 171 N HN -0.041 nan 8.380 nan 0.000 0.502 172 V N 1.278 121.153 119.914 -0.065 0.000 2.673 172 V HA 0.095 4.216 4.120 0.002 0.000 0.303 172 V C 0.212 176.230 176.094 -0.127 0.000 1.046 172 V CA -0.314 61.929 62.300 -0.096 0.000 1.126 172 V CB 0.133 31.925 31.823 -0.051 0.000 0.934 172 V HN 0.252 nan 8.190 nan 0.000 0.487 173 R N 5.347 125.704 120.500 -0.239 0.000 2.298 173 R HA 0.514 4.856 4.340 0.002 0.000 0.310 173 R C -0.434 175.816 176.300 -0.083 0.000 1.068 173 R CA -0.250 55.728 56.100 -0.204 0.000 0.957 173 R CB 0.868 30.939 30.300 -0.381 0.000 1.003 173 R HN 0.721 nan 8.270 nan 0.000 0.454 174 R N 1.333 121.811 120.500 -0.036 0.000 2.732 174 R HA 0.568 4.909 4.340 0.002 0.000 0.278 174 R C -1.105 175.193 176.300 -0.003 0.000 0.976 174 R CA -0.794 55.298 56.100 -0.014 0.000 0.963 174 R CB 2.080 32.364 30.300 -0.026 0.000 1.150 174 R HN 0.226 nan 8.270 nan 0.000 0.478 175 V N 2.894 122.801 119.914 -0.011 0.000 2.524 175 V HA 0.349 4.470 4.120 0.002 0.000 0.297 175 V C -1.187 174.871 176.094 -0.059 0.000 1.035 175 V CA -0.615 61.673 62.300 -0.020 0.000 0.867 175 V CB 1.649 33.469 31.823 -0.004 0.000 1.004 175 V HN 0.665 nan 8.190 nan 0.000 0.426 176 M N 6.656 126.207 119.600 -0.082 0.000 2.227 176 M HA 0.692 5.173 4.480 0.002 0.000 0.335 176 M C -0.917 175.291 176.300 -0.154 0.000 1.053 176 M CA -0.090 55.105 55.300 -0.175 0.000 0.973 176 M CB 1.614 34.074 32.600 -0.233 0.000 1.623 176 M HN 0.585 nan 8.290 nan 0.000 0.434 177 M N 5.525 125.016 119.600 -0.180 0.000 1.987 177 M HA 0.340 4.821 4.480 0.002 0.000 0.298 177 M C -1.582 174.671 176.300 -0.077 0.000 0.892 177 M CA -0.450 54.801 55.300 -0.080 0.000 0.885 177 M CB 0.718 33.299 32.600 -0.031 0.000 1.469 177 M HN 0.524 nan 8.290 nan 0.000 0.389 178 Y N 0.949 121.241 120.300 -0.013 0.000 2.300 178 Y HA 0.151 4.702 4.550 0.002 0.000 0.328 178 Y C 1.148 177.029 175.900 -0.031 0.000 1.270 178 Y CA 0.351 58.437 58.100 -0.024 0.000 1.352 178 Y CB 0.662 39.111 38.460 -0.017 0.000 1.286 178 Y HN 0.601 nan 8.280 nan 0.000 0.536 179 Q N 0.624 120.528 119.800 0.172 0.000 2.434 179 Q HA -0.259 4.082 4.340 0.002 0.000 0.299 179 Q C 0.501 176.503 176.000 0.003 0.000 1.286 179 Q CA 0.610 56.447 55.803 0.055 0.000 0.872 179 Q CB -0.664 28.096 28.738 0.037 0.000 1.193 179 Q HN 0.666 nan 8.270 nan 0.000 0.466 180 Q N -1.235 118.518 119.800 -0.079 0.000 2.297 180 Q HA 0.345 4.686 4.340 0.002 0.000 0.203 180 Q C 1.134 176.821 176.000 -0.522 0.000 0.931 180 Q CA 1.296 56.953 55.803 -0.243 0.000 0.885 180 Q CB 0.598 29.167 28.738 -0.282 0.000 0.991 180 Q HN 0.641 nan 8.270 nan 0.000 0.498 184 A N 1.655 124.311 122.820 -0.275 0.000 2.125 184 A HA 0.252 4.573 4.320 0.002 0.000 0.219 184 A C 2.315 179.880 177.584 -0.032 0.000 1.156 184 A CA 1.839 53.812 52.037 -0.106 0.000 0.671 184 A CB -1.469 17.399 19.000 -0.220 0.000 0.794 184 A HN 0.676 nan 8.150 nan 0.000 0.459 185 G N -0.373 108.391 108.800 -0.059 0.000 2.418 185 G HA2 -0.009 3.952 3.960 0.002 0.000 0.217 185 G HA3 -0.009 3.952 3.960 0.002 0.000 0.217 185 G C 1.684 176.588 174.900 0.008 0.000 1.158 185 G CA 1.267 46.352 45.100 -0.025 0.000 0.771 185 G HN 0.754 nan 8.290 nan 0.000 0.545 186 A N 0.147 122.987 122.820 0.034 0.000 1.929 186 A HA 0.082 4.403 4.320 0.002 0.000 0.216 186 A C 2.519 180.133 177.584 0.050 0.000 1.176 186 A CA 2.213 54.281 52.037 0.052 0.000 0.628 186 A CB -0.754 18.293 19.000 0.079 0.000 0.816 186 A HN 0.276 nan 8.150 nan 0.000 0.444 187 T N 0.492 115.101 114.554 0.091 0.000 2.684 187 T HA -0.175 4.176 4.350 0.002 0.000 0.267 187 T C 2.001 176.716 174.700 0.024 0.000 1.036 187 T CA 2.177 64.327 62.100 0.083 0.000 1.148 187 T CB -0.911 68.061 68.868 0.174 0.000 0.863 187 T HN 0.640 nan 8.240 nan 0.000 0.436 188 V N 0.485 120.403 119.914 0.007 0.000 2.490 188 V HA -0.066 4.055 4.120 0.002 0.000 0.250 188 V C 2.287 178.362 176.094 -0.032 0.000 1.061 188 V CA 1.448 63.736 62.300 -0.020 0.000 1.064 188 V CB -1.204 30.599 31.823 -0.032 0.000 0.670 188 V HN 0.433 nan 8.190 nan 0.000 0.461 189 L N -0.074 121.134 121.223 -0.024 0.000 2.109 189 L HA -0.039 4.303 4.340 0.002 0.000 0.207 189 L C 2.974 179.818 176.870 -0.043 0.000 1.086 189 L CA 2.035 56.854 54.840 -0.034 0.000 0.760 189 L CB -0.620 41.429 42.059 -0.017 0.000 0.910 189 L HN 0.320 nan 8.230 nan 0.000 0.437 190 R N 0.211 120.688 120.500 -0.038 0.000 2.081 190 R HA -0.136 4.206 4.340 0.002 0.000 0.235 190 R C 2.155 178.415 176.300 -0.067 0.000 1.131 190 R CA 1.456 57.518 56.100 -0.064 0.000 0.960 190 R CB -0.186 30.072 30.300 -0.070 0.000 0.856 190 R HN 0.109 nan 8.270 nan 0.000 0.436 191 V N 1.032 120.915 119.914 -0.052 0.000 2.358 191 V HA -0.161 3.960 4.120 0.002 0.000 0.246 191 V C 2.479 178.528 176.094 -0.075 0.000 1.047 191 V CA 1.814 64.082 62.300 -0.053 0.000 1.035 191 V CB -0.632 31.170 31.823 -0.035 0.000 0.658 191 V HN 0.572 nan 8.190 nan 0.000 0.452 192 A N -0.113 122.659 122.820 -0.080 0.000 1.933 192 A HA -0.275 4.046 4.320 0.002 0.000 0.218 192 A C 2.324 179.835 177.584 -0.122 0.000 1.175 192 A CA 2.201 54.173 52.037 -0.109 0.000 0.628 192 A CB -0.496 18.444 19.000 -0.100 0.000 0.814 192 A HN 0.548 nan 8.150 nan 0.000 0.444 193 K N -0.426 119.915 120.400 -0.097 0.000 2.009 193 K HA -0.233 4.089 4.320 0.002 0.000 0.210 193 K C 1.353 177.894 176.600 -0.098 0.000 1.049 193 K CA 1.914 58.145 56.287 -0.093 0.000 0.929 193 K CB -0.267 32.185 32.500 -0.080 0.000 0.714 193 K HN 0.378 nan 8.250 nan 0.000 0.440 194 D N 0.513 120.857 120.400 -0.093 0.000 2.144 194 D HA -0.118 4.524 4.640 0.002 0.000 0.200 194 D C 1.999 178.234 176.300 -0.107 0.000 0.978 194 D CA 0.796 54.745 54.000 -0.084 0.000 0.833 194 D CB -0.059 40.699 40.800 -0.069 0.000 0.961 194 D HN 0.125 nan 8.370 nan 0.000 0.470 195 L N 1.033 122.163 121.223 -0.154 0.000 2.046 195 L HA -0.092 4.249 4.340 0.002 0.000 0.208 195 L C 2.437 179.123 176.870 -0.306 0.000 1.077 195 L CA 1.328 56.007 54.840 -0.268 0.000 0.747 195 L CB -0.935 40.885 42.059 -0.400 0.000 0.896 195 L HN -0.059 nan 8.230 nan 0.000 0.432 196 A N -0.926 121.752 122.820 -0.238 0.000 1.898 196 A HA -0.169 4.152 4.320 0.002 0.000 0.216 196 A C 2.221 179.741 177.584 -0.107 0.000 1.181 196 A CA 1.428 53.359 52.037 -0.177 0.000 0.620 196 A CB -0.425 18.487 19.000 -0.146 0.000 0.819 196 A HN 0.487 nan 8.150 nan 0.000 0.442 197 E N -0.713 119.433 120.200 -0.090 0.000 2.208 197 E HA -0.134 4.217 4.350 0.002 0.000 0.193 197 E C 1.315 177.891 176.600 -0.039 0.000 0.988 197 E CA 0.978 57.345 56.400 -0.055 0.000 0.828 197 E CB -0.124 29.547 29.700 -0.047 0.000 0.763 197 E HN 0.601 nan 8.360 nan 0.000 0.478 198 N N 0.539 119.210 118.700 -0.049 0.000 2.336 198 N HA -0.008 4.733 4.740 0.002 0.000 0.189 198 N C -0.819 174.684 175.510 -0.011 0.000 1.113 198 N CA 0.160 53.194 53.050 -0.026 0.000 0.858 198 N CB 0.455 38.928 38.487 -0.025 0.000 0.970 198 N HN -0.037 nan 8.380 nan 0.000 0.471 199 N N 0.572 119.261 118.700 -0.018 0.000 2.504 199 N HA 0.232 4.974 4.740 0.002 0.000 0.280 199 N C -1.322 174.198 175.510 0.018 0.000 1.052 199 N CA -0.386 52.673 53.050 0.016 0.000 0.887 199 N CB 1.805 40.324 38.487 0.054 0.000 1.323 199 N HN 0.057 nan 8.380 nan 0.000 0.509 200 A N 0.682 123.515 122.820 0.022 0.000 2.546 200 A HA 0.434 4.756 4.320 0.002 0.000 0.243 200 A C 1.425 179.031 177.584 0.036 0.000 1.063 200 A CA 1.172 53.223 52.037 0.023 0.000 0.757 200 A CB -0.384 18.628 19.000 0.020 0.000 0.991 200 A HN 0.989 nan 8.150 nan 0.000 0.503 201 G N 1.088 109.910 108.800 0.037 0.000 2.234 201 G HA2 0.098 4.059 3.960 0.002 0.000 0.260 201 G HA3 0.098 4.059 3.960 0.002 0.000 0.260 201 G C 0.695 175.639 174.900 0.074 0.000 0.987 201 G CA 0.548 45.681 45.100 0.054 0.000 0.625 201 G HN 2.285 nan 8.290 nan 0.000 0.532 202 A N 0.395 123.253 122.820 0.063 0.000 2.511 202 A HA 0.611 4.933 4.320 0.002 0.000 0.242 202 A C 0.654 178.259 177.584 0.035 0.000 1.069 202 A CA 0.485 52.570 52.037 0.080 0.000 0.763 202 A CB 0.263 19.271 19.000 0.013 0.000 1.001 202 A HN 0.385 nan 8.150 nan 0.000 0.498 203 R N 2.049 122.588 120.500 0.065 0.000 2.473 203 R HA 0.420 4.762 4.340 0.002 0.000 0.303 203 R C -1.485 174.776 176.300 -0.066 0.000 1.002 203 R CA -0.502 55.578 56.100 -0.032 0.000 0.884 203 R CB 1.431 31.764 30.300 0.054 0.000 1.173 203 R HN 0.467 nan 8.270 nan 0.000 0.464 204 V N 4.355 124.177 119.914 -0.153 0.000 2.427 204 V HA 0.336 4.458 4.120 0.002 0.000 0.286 204 V C -0.011 175.977 176.094 -0.177 0.000 1.034 204 V CA -0.946 61.280 62.300 -0.124 0.000 0.893 204 V CB 1.733 33.464 31.823 -0.154 0.000 0.982 204 V HN 0.465 nan 8.190 nan 0.000 0.452 205 L N 5.436 126.589 121.223 -0.118 0.000 2.264 205 L HA 0.777 5.118 4.340 0.002 0.000 0.287 205 L C 0.311 177.127 176.870 -0.090 0.000 1.039 205 L CA -0.131 54.631 54.840 -0.129 0.000 0.829 205 L CB 0.560 42.569 42.059 -0.084 0.000 1.211 205 L HN 0.741 nan 8.230 nan 0.000 0.427 206 A N 6.921 129.680 122.820 -0.102 0.000 2.276 206 A HA 0.801 5.122 4.320 0.002 0.000 0.316 206 A C -0.588 176.956 177.584 -0.067 0.000 1.229 206 A CA -0.422 51.569 52.037 -0.077 0.000 0.851 206 A CB 0.217 19.170 19.000 -0.078 0.000 1.165 206 A HN 0.721 nan 8.150 nan 0.000 0.513 207 I N 0.925 121.462 120.570 -0.055 0.000 2.730 207 I HA 0.435 4.606 4.170 0.002 0.000 0.298 207 I C -0.871 175.223 176.117 -0.038 0.000 1.089 207 I CA -0.518 60.756 61.300 -0.044 0.000 1.041 207 I CB 2.416 40.392 38.000 -0.040 0.000 1.235 207 I HN 0.538 nan 8.210 nan 0.000 0.423 208 C N 2.996 122.285 119.300 -0.018 0.000 2.431 208 C HA 0.665 5.126 4.460 0.002 0.000 0.321 208 C C -0.126 174.871 174.990 0.012 0.000 1.202 208 C CA -0.514 58.496 59.018 -0.014 0.000 1.398 208 C CB 1.304 29.040 27.740 -0.007 0.000 2.047 208 C HN 0.761 nan 8.230 nan 0.000 0.465 209 S N 3.076 118.780 115.700 0.008 0.000 2.672 209 S HA 0.650 5.121 4.470 0.002 0.000 0.291 209 S C -1.323 173.297 174.600 0.034 0.000 1.145 209 S CA -0.322 57.899 58.200 0.034 0.000 1.013 209 S CB 0.624 63.852 63.200 0.046 0.000 1.017 209 S HN 0.749 nan 8.310 nan 0.000 0.487 210 E N 2.452 122.672 120.200 0.032 0.000 2.272 210 E HA 0.573 4.924 4.350 0.002 0.000 0.269 210 E C -0.823 175.815 176.600 0.063 0.000 0.877 210 E CA -0.791 55.624 56.400 0.026 0.000 0.755 210 E CB 2.043 31.731 29.700 -0.020 0.000 1.192 210 E HN 0.597 nan 8.360 nan 0.000 0.422 211 V N -1.439 118.530 119.914 0.092 0.000 2.925 211 V HA 0.542 4.663 4.120 0.002 0.000 0.311 211 V C 0.690 176.861 176.094 0.129 0.000 1.104 211 V CA -0.746 61.650 62.300 0.160 0.000 0.954 211 V CB 1.542 33.510 31.823 0.242 0.000 1.022 211 V HN 0.757 nan 8.190 nan 0.000 0.427 212 T N -0.777 113.890 114.554 0.188 0.000 3.169 212 T HA 0.250 4.601 4.350 0.002 0.000 0.250 212 T C 1.615 176.410 174.700 0.158 0.000 1.111 212 T CA 0.815 63.018 62.100 0.171 0.000 1.010 212 T CB 0.216 69.245 68.868 0.268 0.000 0.984 212 T HN 1.419 nan 8.240 nan 0.000 0.537 213 A N 1.445 124.338 122.820 0.121 0.000 1.986 213 A HA 0.000 4.322 4.320 0.002 0.000 0.220 213 A C 2.345 179.979 177.584 0.083 0.000 1.171 213 A CA 1.720 53.807 52.037 0.083 0.000 0.640 213 A CB -0.904 18.129 19.000 0.054 0.000 0.811 213 A HN 0.499 nan 8.150 nan 0.000 0.451 214 V N -0.145 119.806 119.914 0.061 0.000 2.951 214 V HA -0.088 4.033 4.120 0.002 0.000 0.255 214 V C 2.464 178.580 176.094 0.036 0.000 1.088 214 V CA 1.946 64.262 62.300 0.027 0.000 1.109 214 V CB -0.780 31.034 31.823 -0.014 0.000 0.724 214 V HN 0.821 nan 8.190 nan 0.000 0.471 215 T N -3.406 111.198 114.554 0.084 0.000 2.990 215 T HA 0.183 4.534 4.350 0.002 0.000 0.249 215 T C 0.530 175.338 174.700 0.180 0.000 1.039 215 T CA -0.259 61.908 62.100 0.112 0.000 1.036 215 T CB -0.273 68.671 68.868 0.127 0.000 0.994 215 T HN 0.170 nan 8.240 nan 0.000 0.489 216 F N 4.768 124.762 119.950 0.073 0.000 2.608 216 F HA 0.385 4.913 4.527 0.002 0.000 0.380 216 F C 0.615 176.472 175.800 0.095 0.000 1.083 216 F CA -0.514 57.544 58.000 0.095 0.000 1.266 216 F CB 0.372 39.405 39.000 0.056 0.000 1.076 216 F HN 0.382 nan 8.300 nan 0.000 0.574 217 R N 4.580 124.884 120.500 -0.326 0.000 2.728 217 R HA 0.714 5.055 4.340 0.002 0.000 0.274 217 R C -1.729 174.411 176.300 -0.267 0.000 1.032 217 R CA -0.891 55.125 56.100 -0.140 0.000 0.866 217 R CB 0.471 30.764 30.300 -0.012 0.000 1.263 217 R HN 0.753 nan 8.270 nan 0.000 0.475 218 A N 2.268 124.974 122.820 -0.190 0.000 2.520 218 A HA 0.354 4.676 4.320 0.002 0.000 0.235 218 A C -1.952 175.475 177.584 -0.261 0.000 1.065 218 A CA -0.910 50.909 52.037 -0.364 0.000 0.764 218 A CB -0.374 18.479 19.000 -0.245 0.000 1.002 218 A HN 0.609 nan 8.150 nan 0.000 0.502 219 P HA 0.286 nan 4.420 nan 0.000 0.275 219 P C -0.509 176.614 177.300 -0.295 0.000 1.228 219 P CA -0.053 62.835 63.100 -0.353 0.000 0.786 219 P CB 1.443 32.756 31.700 -0.646 0.000 0.927 220 S N 0.498 116.086 115.700 -0.187 0.000 2.533 220 S HA 0.171 4.643 4.470 0.002 0.000 0.271 220 S C 0.869 175.397 174.600 -0.120 0.000 1.143 220 S CA -0.607 57.421 58.200 -0.286 0.000 0.891 220 S CB 1.041 63.779 63.200 -0.770 0.000 1.105 220 S HN 0.502 nan 8.310 nan 0.000 0.468 221 E N 2.523 122.665 120.200 -0.097 0.000 2.409 221 E HA -0.089 4.262 4.350 0.002 0.000 0.198 221 E C 1.125 177.722 176.600 -0.006 0.000 1.024 221 E CA 1.534 57.921 56.400 -0.023 0.000 0.861 221 E CB -0.753 28.937 29.700 -0.015 0.000 0.788 221 E HN 0.674 nan 8.360 nan 0.000 0.521 222 T N -2.375 112.153 114.554 -0.044 0.000 3.107 222 T HA 0.032 4.383 4.350 0.002 0.000 0.249 222 T C 0.178 174.989 174.700 0.185 0.000 1.096 222 T CA 0.145 62.263 62.100 0.029 0.000 1.012 222 T CB -0.344 68.511 68.868 -0.021 0.000 0.977 222 T HN 0.204 nan 8.240 nan 0.000 0.527 223 H N 0.540 119.638 119.070 0.047 0.000 2.562 223 H HA 0.408 4.965 4.556 0.002 0.000 0.230 223 H C 0.680 176.081 175.328 0.122 0.000 1.415 223 H CA -1.383 54.755 56.048 0.150 0.000 1.454 223 H CB -0.420 29.517 29.762 0.292 0.000 1.716 223 H HN -0.008 nan 8.280 nan 0.000 0.538 224 I N 0.451 121.026 120.570 0.008 0.000 2.264 224 I HA -0.219 3.952 4.170 0.002 0.000 0.248 224 I C 1.539 177.578 176.117 -0.130 0.000 1.111 224 I CA 0.975 62.257 61.300 -0.029 0.000 1.382 224 I CB -0.502 37.511 38.000 0.021 0.000 1.060 224 I HN 0.548 nan 8.210 nan 0.000 0.418 225 D N 1.023 121.286 120.400 -0.228 0.000 2.182 225 D HA -0.141 4.500 4.640 0.002 0.000 0.201 225 D C 2.245 178.356 176.300 -0.314 0.000 0.986 225 D CA 1.572 55.440 54.000 -0.220 0.000 0.847 225 D CB -0.316 40.420 40.800 -0.107 0.000 0.942 225 D HN 0.424 nan 8.370 nan 0.000 0.467 226 G N 0.527 108.891 108.800 -0.726 0.000 2.443 226 G HA2 -0.181 3.781 3.960 0.002 0.000 0.219 226 G HA3 -0.181 3.781 3.960 0.002 0.000 0.219 226 G C 1.649 176.533 174.900 -0.026 0.000 1.131 226 G CA 0.094 45.030 45.100 -0.274 0.000 0.775 226 G HN 0.168 nan 8.290 nan 0.000 0.547 227 L N 0.479 121.693 121.223 -0.015 0.000 2.056 227 L HA 0.042 4.384 4.340 0.002 0.000 0.207 227 L C 3.018 180.004 176.870 0.193 0.000 1.078 227 L CA 0.985 55.914 54.840 0.148 0.000 0.749 227 L CB -0.378 41.798 42.059 0.195 0.000 0.901 227 L HN 0.093 nan 8.230 nan 0.000 0.433 228 V N -0.587 119.355 119.914 0.047 0.000 2.343 228 V HA -0.211 3.910 4.120 0.002 0.000 0.247 228 V C 2.526 178.546 176.094 -0.123 0.000 1.051 228 V CA 1.815 64.097 62.300 -0.031 0.000 1.036 228 V CB -1.409 30.360 31.823 -0.089 0.000 0.654 228 V HN 0.586 nan 8.190 nan 0.000 0.451 229 G N -0.575 108.147 108.800 -0.130 0.000 2.418 229 G HA2 -0.231 3.730 3.960 0.002 0.000 0.217 229 G HA3 -0.231 3.730 3.960 0.002 0.000 0.217 229 G C 1.778 176.660 174.900 -0.029 0.000 1.158 229 G CA 1.139 46.108 45.100 -0.218 0.000 0.771 229 G HN 0.524 nan 8.290 nan 0.000 0.545 230 S N 0.728 116.457 115.700 0.048 0.000 2.469 230 S HA 0.105 4.576 4.470 0.002 0.000 0.238 230 S C 2.442 177.108 174.600 0.110 0.000 0.998 230 S CA 0.965 59.139 58.200 -0.044 0.000 0.957 230 S CB -0.054 62.901 63.200 -0.408 0.000 0.764 230 S HN 0.590 nan 8.310 nan 0.000 0.514 231 A N 0.369 123.293 122.820 0.173 0.000 2.095 231 A HA 0.369 4.691 4.320 0.002 0.000 0.212 231 A C 1.811 179.323 177.584 -0.120 0.000 1.162 231 A CA 0.310 52.361 52.037 0.023 0.000 0.753 231 A CB -0.073 18.867 19.000 -0.100 0.000 0.840 231 A HN 0.440 nan 8.150 nan 0.000 0.468 232 L N -2.074 119.038 121.223 -0.185 0.000 2.362 232 L HA 0.288 4.630 4.340 0.002 0.000 0.204 232 L C -0.076 176.705 176.870 -0.148 0.000 1.060 232 L CA -0.263 54.429 54.840 -0.246 0.000 0.827 232 L CB -0.336 41.483 42.059 -0.400 0.000 1.027 232 L HN 0.159 nan 8.230 nan 0.000 0.474 233 F N 1.555 121.511 119.950 0.010 0.000 2.543 233 F HA 0.407 4.935 4.527 0.002 0.000 0.375 233 F C 1.021 176.900 175.800 0.131 0.000 1.075 233 F CA -0.403 57.628 58.000 0.052 0.000 1.225 233 F CB 0.098 39.152 39.000 0.089 0.000 1.099 233 F HN -0.143 nan 8.300 nan 0.000 0.561 234 G N 1.983 110.931 108.800 0.245 0.000 2.818 234 G HA2 0.515 4.476 3.960 0.002 0.000 0.286 234 G HA3 0.515 4.476 3.960 0.002 0.000 0.286 234 G C -1.665 173.240 174.900 0.008 0.000 1.364 234 G CA -0.836 44.258 45.100 -0.011 0.000 0.938 234 G HN 0.351 nan 8.290 nan 0.000 0.490 235 D N -0.874 119.464 120.400 -0.103 0.000 2.193 235 D HA 0.691 5.332 4.640 0.002 0.000 0.249 235 D C 0.439 176.652 176.300 -0.146 0.000 1.034 235 D CA 0.470 54.440 54.000 -0.049 0.000 0.902 235 D CB 1.723 42.507 40.800 -0.026 0.000 1.182 235 D HN 0.806 nan 8.370 nan 0.000 0.436 236 G N -0.971 107.759 108.800 -0.116 0.000 2.377 236 G HA2 0.616 4.577 3.960 0.002 0.000 0.297 236 G HA3 0.616 4.577 3.960 0.002 0.000 0.297 236 G C -1.937 172.975 174.900 0.020 0.000 1.547 236 G CA -0.341 44.683 45.100 -0.125 0.000 0.833 236 G HN 0.572 nan 8.290 nan 0.000 0.583 237 A N -0.730 122.193 122.820 0.170 0.000 2.515 237 A HA 1.095 5.416 4.320 0.002 0.000 0.298 237 A C -0.250 177.445 177.584 0.185 0.000 1.059 237 A CA 0.143 52.271 52.037 0.152 0.000 0.698 237 A CB 1.696 20.741 19.000 0.075 0.000 1.289 237 A HN 2.535 nan 8.150 nan 0.000 0.404 238 A N 0.306 123.184 122.820 0.097 0.000 2.475 238 A HA 0.969 5.290 4.320 0.002 0.000 0.301 238 A C -0.403 177.146 177.584 -0.057 0.000 1.059 238 A CA 0.019 52.023 52.037 -0.056 0.000 0.710 238 A CB 1.525 20.510 19.000 -0.025 0.000 1.288 238 A HN 2.538 nan 8.150 nan 0.000 0.408 239 A N 0.758 123.517 122.820 -0.101 0.000 2.414 239 A HA 0.787 5.109 4.320 0.002 0.000 0.306 239 A C -1.200 176.320 177.584 -0.107 0.000 1.054 239 A CA -0.521 51.464 52.037 -0.087 0.000 0.724 239 A CB 1.574 20.529 19.000 -0.075 0.000 1.267 239 A HN 1.478 nan 8.150 nan 0.000 0.418 240 V N 3.042 122.889 119.914 -0.111 0.000 2.709 240 V HA 0.424 4.545 4.120 0.002 0.000 0.308 240 V C -0.803 175.175 176.094 -0.193 0.000 1.062 240 V CA -0.584 61.636 62.300 -0.133 0.000 0.901 240 V CB 1.828 33.592 31.823 -0.098 0.000 1.003 240 V HN 0.741 nan 8.190 nan 0.000 0.425 241 I N 4.632 125.038 120.570 -0.274 0.000 2.315 241 I HA 0.457 4.629 4.170 0.002 0.000 0.291 241 I C -0.152 175.744 176.117 -0.368 0.000 1.006 241 I CA -0.302 60.727 61.300 -0.452 0.000 1.265 241 I CB 1.460 38.965 38.000 -0.824 0.000 1.387 241 I HN 0.266 nan 8.210 nan 0.000 0.475 242 V N 5.304 125.032 119.914 -0.309 0.000 2.555 242 V HA 0.942 5.063 4.120 0.002 0.000 0.302 242 V C 0.340 176.313 176.094 -0.202 0.000 1.038 242 V CA -0.444 61.728 62.300 -0.215 0.000 0.887 242 V CB 1.888 33.617 31.823 -0.157 0.000 0.991 242 V HN 0.973 nan 8.190 nan 0.000 0.434 243 G N 2.110 110.823 108.800 -0.146 0.000 2.667 243 G HA2 0.555 4.517 3.960 0.002 0.000 0.294 243 G HA3 0.555 4.517 3.960 0.002 0.000 0.294 243 G C -1.143 173.721 174.900 -0.060 0.000 1.467 243 G CA -0.438 44.604 45.100 -0.096 0.000 0.852 243 G HN 0.581 nan 8.290 nan 0.000 0.521 244 S N 0.179 115.853 115.700 -0.042 0.000 2.687 244 S HA 0.558 5.029 4.470 0.002 0.000 0.283 244 S C -0.428 174.171 174.600 -0.002 0.000 1.170 244 S CA -0.384 57.800 58.200 -0.028 0.000 1.008 244 S CB 0.996 64.179 63.200 -0.028 0.000 1.026 244 S HN 0.713 nan 8.310 nan 0.000 0.541 245 D N 1.091 121.493 120.400 0.004 0.000 2.904 245 D HA -0.096 4.545 4.640 0.002 0.000 0.231 245 D C -2.568 173.748 176.300 0.027 0.000 1.185 245 D CA 0.191 54.201 54.000 0.016 0.000 0.783 245 D CB -1.439 39.372 40.800 0.018 0.000 0.961 245 D HN 0.221 nan 8.370 nan 0.000 0.409 246 P HA 0.083 nan 4.420 nan 0.000 0.266 246 P C 0.179 177.503 177.300 0.040 0.000 1.195 246 P CA 0.049 63.176 63.100 0.044 0.000 0.768 246 P CB 0.603 32.321 31.700 0.030 0.000 0.838 247 R N 4.581 125.110 120.500 0.049 0.000 2.298 247 R HA 0.279 4.620 4.340 0.002 0.000 0.310 247 R C -1.885 174.426 176.300 0.019 0.000 1.068 247 R CA -1.611 54.506 56.100 0.029 0.000 0.957 247 R CB -0.337 29.977 30.300 0.024 0.000 1.003 247 R HN 0.431 nan 8.270 nan 0.000 0.454 248 P HA -0.072 nan 4.420 nan 0.000 0.265 248 P C 0.542 177.842 177.300 -0.000 0.000 1.193 248 P CA 0.818 63.922 63.100 0.007 0.000 0.765 248 P CB 1.065 32.768 31.700 0.005 0.000 0.823 249 G N 3.757 112.556 108.800 -0.001 0.000 2.550 249 G HA2 -0.356 3.605 3.960 0.002 0.000 0.233 249 G HA3 -0.356 3.605 3.960 0.002 0.000 0.233 249 G C 0.799 175.689 174.900 -0.017 0.000 1.170 249 G CA 0.444 45.539 45.100 -0.009 0.000 0.693 249 G HN 0.630 nan 8.290 nan 0.000 0.512 250 I N -1.571 118.986 120.570 -0.022 0.000 3.941 250 I HA 0.558 4.730 4.170 0.002 0.000 0.321 250 I C 0.440 176.540 176.117 -0.028 0.000 1.284 250 I CA 0.253 61.525 61.300 -0.047 0.000 1.226 250 I CB 0.293 38.245 38.000 -0.081 0.000 1.045 250 I HN 0.222 nan 8.210 nan 0.000 0.420 251 E N 1.960 122.173 120.200 0.021 0.000 2.343 251 E HA 0.558 4.909 4.350 0.002 0.000 0.270 251 E C -1.001 175.629 176.600 0.050 0.000 0.895 251 E CA -0.957 55.492 56.400 0.080 0.000 0.767 251 E CB 2.555 32.341 29.700 0.144 0.000 1.248 251 E HN 0.022 nan 8.360 nan 0.000 0.440 252 R N 2.873 123.399 120.500 0.043 0.000 2.518 252 R HA 0.343 4.684 4.340 0.002 0.000 0.296 252 R C -2.973 173.290 176.300 -0.061 0.000 1.080 252 R CA -2.085 54.014 56.100 -0.001 0.000 0.922 252 R CB 1.276 31.576 30.300 0.000 0.000 1.184 252 R HN 0.319 nan 8.270 nan 0.000 0.445 253 P HA 0.200 nan 4.420 nan 0.000 0.268 253 P C 0.485 177.629 177.300 -0.260 0.000 1.204 253 P CA -0.093 62.936 63.100 -0.119 0.000 0.768 253 P CB 0.867 32.531 31.700 -0.059 0.000 0.842 254 I N 0.888 121.200 120.570 -0.431 0.000 3.300 254 I HA 0.087 4.259 4.170 0.002 0.000 0.279 254 I C 0.038 175.636 176.117 -0.865 0.000 1.172 254 I CA 0.655 61.383 61.300 -0.953 0.000 1.431 254 I CB 0.118 37.457 38.000 -1.103 0.000 1.240 254 I HN 0.261 nan 8.210 nan 0.000 0.453 255 Y N 0.341 120.555 120.300 -0.144 0.000 2.562 255 Y HA 0.478 5.029 4.550 0.002 0.000 0.345 255 Y C -0.599 175.273 175.900 -0.047 0.000 1.045 255 Y CA -1.266 56.810 58.100 -0.041 0.000 1.028 255 Y CB 1.259 39.728 38.460 0.014 0.000 1.297 255 Y HN -0.124 nan 8.280 nan 0.000 0.463 256 E N 2.160 122.446 120.200 0.143 0.000 2.183 256 E HA 0.543 4.894 4.350 0.002 0.000 0.271 256 E C -1.200 175.384 176.600 -0.027 0.000 0.919 256 E CA -0.832 55.561 56.400 -0.012 0.000 0.781 256 E CB 1.904 31.585 29.700 -0.032 0.000 1.140 256 E HN 0.486 nan 8.360 nan 0.000 0.402 257 M N 3.004 122.526 119.600 -0.131 0.000 2.113 257 M HA 0.244 4.726 4.480 0.002 0.000 0.352 257 M C 0.251 176.448 176.300 -0.173 0.000 1.170 257 M CA -0.225 55.044 55.300 -0.053 0.000 1.053 257 M CB 0.841 33.419 32.600 -0.036 0.000 1.601 257 M HN 0.568 nan 8.290 nan 0.000 0.459 258 H N 1.203 120.412 119.070 0.231 0.000 3.058 258 H HA 0.178 4.735 4.556 0.002 0.000 0.258 258 H C -1.078 174.428 175.328 0.296 0.000 1.015 258 H CA 0.398 56.603 56.048 0.262 0.000 1.210 258 H CB 0.914 30.907 29.762 0.386 0.000 1.481 258 H HN 0.756 nan 8.280 nan 0.000 0.492 259 W N 0.780 122.178 121.300 0.164 0.000 3.573 259 W HA 0.565 5.226 4.660 0.002 0.000 0.306 259 W C -1.838 174.734 176.519 0.087 0.000 1.227 259 W CA -0.602 56.803 57.345 0.100 0.000 1.212 259 W CB 1.206 30.711 29.460 0.076 0.000 1.331 259 W HN -0.057 nan 8.180 nan 0.000 0.524 260 A N 3.671 126.042 122.820 -0.748 0.000 2.402 260 A HA 0.903 5.224 4.320 0.002 0.000 0.291 260 A C -0.688 176.176 177.584 -1.199 0.000 1.051 260 A CA -0.037 51.601 52.037 -0.665 0.000 0.716 260 A CB 1.038 19.856 19.000 -0.303 0.000 1.223 260 A HN 1.330 nan 8.150 nan 0.000 0.425 261 G N 0.918 109.059 108.800 -1.099 0.000 2.687 261 G HA2 0.784 4.746 3.960 0.002 0.000 0.291 261 G HA3 0.784 4.746 3.960 0.002 0.000 0.291 261 G C -1.132 173.788 174.900 0.034 0.000 1.420 261 G CA -0.060 44.637 45.100 -0.672 0.000 0.796 261 G HN 1.166 nan 8.290 nan 0.000 0.485 262 E N -1.988 118.325 120.200 0.189 0.000 2.447 262 E HA 0.687 5.039 4.350 0.002 0.000 0.279 262 E C -0.914 175.645 176.600 -0.067 0.000 1.053 262 E CA -1.101 55.342 56.400 0.072 0.000 0.840 262 E CB 2.072 31.704 29.700 -0.113 0.000 1.409 262 E HN 1.145 nan 8.360 nan 0.000 0.461 263 M N -0.612 118.781 119.600 -0.344 0.000 2.605 263 M HA 0.496 4.977 4.480 0.002 0.000 0.281 263 M C -2.083 174.040 176.300 -0.296 0.000 1.166 263 M CA -1.009 54.110 55.300 -0.301 0.000 0.875 263 M CB 2.059 34.433 32.600 -0.377 0.000 1.732 263 M HN 0.275 nan 8.290 nan 0.000 0.504 264 V N 3.494 123.299 119.914 -0.182 0.000 2.407 264 V HA 0.427 4.548 4.120 0.002 0.000 0.278 264 V C 0.186 176.209 176.094 -0.117 0.000 1.037 264 V CA -0.661 61.556 62.300 -0.138 0.000 0.900 264 V CB 1.330 33.102 31.823 -0.085 0.000 0.983 264 V HN 0.738 nan 8.190 nan 0.000 0.459 265 L N 6.907 128.063 121.223 -0.111 0.000 2.426 265 L HA 0.298 4.639 4.340 0.002 0.000 0.271 265 L C -2.132 174.710 176.870 -0.048 0.000 1.169 265 L CA -1.506 53.283 54.840 -0.085 0.000 0.836 265 L CB 0.409 42.417 42.059 -0.084 0.000 1.112 265 L HN 0.403 nan 8.230 nan 0.000 0.465 266 P HA 0.035 nan 4.420 nan 0.000 0.269 266 P C -0.365 176.926 177.300 -0.015 0.000 1.215 266 P CA -0.161 62.928 63.100 -0.018 0.000 0.780 266 P CB 0.329 32.023 31.700 -0.010 0.000 0.898 267 E N -0.205 119.991 120.200 -0.007 0.000 2.440 267 E HA -0.223 4.128 4.350 0.002 0.000 0.246 267 E C 0.046 176.644 176.600 -0.003 0.000 1.165 267 E CA 0.873 57.271 56.400 -0.003 0.000 0.726 267 E CB -2.005 27.693 29.700 -0.004 0.000 1.271 267 E HN 0.565 nan 8.360 nan 0.000 0.397 268 S N -1.267 114.431 115.700 -0.003 0.000 2.701 268 S HA 0.113 4.584 4.470 0.002 0.000 0.242 268 S C 0.087 174.697 174.600 0.017 0.000 1.025 268 S CA -0.299 57.901 58.200 0.001 0.000 1.016 268 S CB 0.569 63.762 63.200 -0.011 0.000 0.977 268 S HN 0.206 nan 8.310 nan 0.000 0.546 269 D N 1.972 122.383 120.400 0.019 0.000 2.487 269 D HA 0.411 5.053 4.640 0.002 0.000 0.243 269 D C 1.431 177.756 176.300 0.043 0.000 1.154 269 D CA 2.094 56.112 54.000 0.031 0.000 0.876 269 D CB 0.108 40.924 40.800 0.026 0.000 1.161 269 D HN 0.458 nan 8.370 nan 0.000 0.478 270 G N 2.600 111.436 108.800 0.061 0.000 2.179 270 G HA2 -0.331 3.630 3.960 0.002 0.000 0.260 270 G HA3 -0.331 3.630 3.960 0.002 0.000 0.260 270 G C 1.203 176.149 174.900 0.078 0.000 0.977 270 G CA 0.708 45.853 45.100 0.075 0.000 0.641 270 G HN 0.835 nan 8.290 nan 0.000 0.533 271 A N -0.548 122.312 122.820 0.067 0.000 1.892 271 A HA 0.352 4.673 4.320 0.002 0.000 0.218 271 A C 1.213 178.850 177.584 0.089 0.000 1.188 271 A CA 1.696 53.770 52.037 0.062 0.000 0.631 271 A CB -0.078 18.947 19.000 0.043 0.000 0.822 271 A HN 1.069 nan 8.150 nan 0.000 0.447 272 I N 0.214 120.854 120.570 0.116 0.000 2.497 272 I HA 0.272 4.444 4.170 0.002 0.000 0.284 272 I C -1.852 174.380 176.117 0.192 0.000 1.060 272 I CA -0.637 60.758 61.300 0.159 0.000 1.071 272 I CB 1.975 40.069 38.000 0.158 0.000 1.216 272 I HN 0.014 nan 8.210 nan 0.000 0.442 273 D N 5.149 125.660 120.400 0.184 0.000 2.278 273 D HA 0.534 5.175 4.640 0.002 0.000 0.245 273 D C -0.032 176.268 176.300 0.002 0.000 1.052 273 D CA -0.142 53.920 54.000 0.104 0.000 0.834 273 D CB 2.802 43.630 40.800 0.046 0.000 1.194 273 D HN 0.672 nan 8.370 nan 0.000 0.481 274 G N 1.098 109.876 108.800 -0.037 0.000 2.557 274 G HA2 0.435 4.397 3.960 0.002 0.000 0.310 274 G HA3 0.435 4.397 3.960 0.002 0.000 0.310 274 G C -0.988 173.812 174.900 -0.167 0.000 1.328 274 G CA -0.503 44.395 45.100 -0.335 0.000 0.945 274 G HN 0.465 nan 8.290 nan 0.000 0.494 275 H N 1.686 120.609 119.070 -0.245 0.000 2.511 275 H HA 0.318 4.875 4.556 0.002 0.000 0.328 275 H C -0.765 174.447 175.328 -0.194 0.000 1.044 275 H CA -0.952 55.007 56.048 -0.149 0.000 1.212 275 H CB 2.794 32.521 29.762 -0.058 0.000 1.428 275 H HN 0.377 nan 8.280 nan 0.000 0.483 276 L N 4.372 125.578 121.223 -0.029 0.000 2.283 276 L HA 0.226 4.567 4.340 0.002 0.000 0.287 276 L C 0.306 177.138 176.870 -0.063 0.000 1.073 276 L CA 0.104 54.895 54.840 -0.082 0.000 0.822 276 L CB 0.180 42.187 42.059 -0.088 0.000 1.186 276 L HN 0.805 nan 8.230 nan 0.000 0.436 277 T N -0.145 114.367 114.554 -0.071 0.000 2.807 277 T HA 0.419 4.771 4.350 0.002 0.000 0.277 277 T C 0.785 175.443 174.700 -0.071 0.000 1.006 277 T CA -0.506 61.554 62.100 -0.066 0.000 1.006 277 T CB 0.790 69.621 68.868 -0.062 0.000 1.274 277 T HN 0.571 nan 8.240 nan 0.000 0.569 278 E N 0.024 120.185 120.200 -0.066 0.000 2.265 278 E HA 0.024 4.376 4.350 0.002 0.000 0.196 278 E C 1.676 178.236 176.600 -0.067 0.000 0.996 278 E CA 0.978 57.341 56.400 -0.061 0.000 0.832 278 E CB -0.203 29.464 29.700 -0.055 0.000 0.756 278 E HN 0.695 nan 8.360 nan 0.000 0.491 279 A N 0.401 123.171 122.820 -0.084 0.000 2.423 279 A HA 0.500 4.821 4.320 0.002 0.000 0.246 279 A C 0.837 178.367 177.584 -0.090 0.000 1.278 279 A CA 0.483 52.462 52.037 -0.097 0.000 0.903 279 A CB 0.087 18.997 19.000 -0.150 0.000 0.997 279 A HN 0.255 nan 8.150 nan 0.000 0.510 280 G N -0.888 107.863 108.800 -0.080 0.000 2.500 280 G HA2 0.100 4.062 3.960 0.002 0.000 0.209 280 G HA3 0.100 4.062 3.960 0.002 0.000 0.209 280 G C -0.686 174.149 174.900 -0.109 0.000 1.283 280 G CA -0.288 44.767 45.100 -0.076 0.000 0.960 280 G HN 1.099 nan 8.290 nan 0.000 0.528 281 L N 0.374 121.522 121.223 -0.124 0.000 2.290 281 L HA 0.720 5.061 4.340 0.002 0.000 0.284 281 L C 0.169 176.881 176.870 -0.262 0.000 1.078 281 L CA -0.515 54.189 54.840 -0.225 0.000 0.815 281 L CB 1.271 43.176 42.059 -0.257 0.000 1.162 281 L HN 0.773 nan 8.230 nan 0.000 0.435 282 V N 5.958 125.659 119.914 -0.354 0.000 2.540 282 V HA 0.458 4.579 4.120 0.002 0.000 0.302 282 V C -0.511 175.258 176.094 -0.540 0.000 1.035 282 V CA -0.504 61.592 62.300 -0.340 0.000 0.873 282 V CB 1.477 33.102 31.823 -0.330 0.000 0.992 282 V HN 0.502 nan 8.190 nan 0.000 0.428 283 F N 3.293 123.137 119.950 -0.177 0.000 2.422 283 F HA 0.634 5.162 4.527 0.002 0.000 0.333 283 F C 0.434 176.067 175.800 -0.277 0.000 1.095 283 F CA -0.352 57.544 58.000 -0.173 0.000 1.038 283 F CB 1.331 40.349 39.000 0.030 0.000 1.156 283 F HN 0.440 nan 8.300 nan 0.000 0.483 284 H N 4.452 123.655 119.070 0.222 0.000 2.744 284 H HA 0.451 5.009 4.556 0.002 0.000 0.339 284 H C -0.878 174.527 175.328 0.128 0.000 1.004 284 H CA -0.584 55.558 56.048 0.157 0.000 1.257 284 H CB 1.811 31.602 29.762 0.048 0.000 1.552 284 H HN 0.440 nan 8.280 nan 0.000 0.522 285 L N 3.624 124.980 121.223 0.220 0.000 2.309 285 L HA 0.324 4.665 4.340 0.002 0.000 0.282 285 L C 0.965 177.902 176.870 0.112 0.000 1.036 285 L CA -0.371 54.550 54.840 0.135 0.000 0.806 285 L CB 1.820 43.927 42.059 0.080 0.000 1.220 285 L HN 0.467 nan 8.230 nan 0.000 0.429 286 L N 1.554 122.827 121.223 0.084 0.000 2.840 286 L HA 0.291 4.632 4.340 0.002 0.000 0.249 286 L C 0.414 177.308 176.870 0.040 0.000 1.119 286 L CA 0.288 55.166 54.840 0.062 0.000 0.930 286 L CB 0.607 42.703 42.059 0.061 0.000 1.295 286 L HN 0.606 nan 8.230 nan 0.000 0.534 287 K N -0.637 119.782 120.400 0.032 0.000 2.263 287 K HA 0.261 4.582 4.320 0.002 0.000 0.249 287 K C -1.132 175.470 176.600 0.002 0.000 1.076 287 K CA -0.883 55.413 56.287 0.015 0.000 0.884 287 K CB 1.310 33.816 32.500 0.011 0.000 1.394 287 K HN -0.311 nan 8.250 nan 0.000 0.476 288 D N 1.430 121.824 120.400 -0.010 0.000 2.453 288 D HA 0.095 4.737 4.640 0.002 0.000 0.223 288 D C 0.675 176.949 176.300 -0.043 0.000 1.183 288 D CA -0.100 53.885 54.000 -0.025 0.000 0.933 288 D CB 0.526 41.310 40.800 -0.026 0.000 1.038 288 D HN 0.267 nan 8.370 nan 0.000 0.513 289 V N 5.444 125.328 119.914 -0.049 0.000 2.255 289 V HA -0.151 3.971 4.120 0.002 0.000 0.247 289 V C -0.662 175.351 176.094 -0.135 0.000 1.051 289 V CA 1.573 63.825 62.300 -0.081 0.000 1.018 289 V CB -1.205 30.576 31.823 -0.069 0.000 0.641 289 V HN 0.525 nan 8.190 nan 0.000 0.445 290 P HA -0.127 nan 4.420 nan 0.000 0.215 290 P C 1.704 178.930 177.300 -0.122 0.000 1.153 290 P CA 1.890 64.900 63.100 -0.150 0.000 0.853 290 P CB -0.329 31.308 31.700 -0.105 0.000 0.788 291 G N -0.307 108.441 108.800 -0.087 0.000 2.421 291 G HA2 -0.223 3.738 3.960 0.002 0.000 0.216 291 G HA3 -0.223 3.738 3.960 0.002 0.000 0.216 291 G C 1.506 176.363 174.900 -0.072 0.000 1.171 291 G CA 0.523 45.581 45.100 -0.069 0.000 0.775 291 G HN 0.213 nan 8.290 nan 0.000 0.543 292 L N 0.078 121.256 121.223 -0.075 0.000 2.046 292 L HA -0.035 4.306 4.340 0.002 0.000 0.208 292 L C 2.866 179.682 176.870 -0.091 0.000 1.077 292 L CA 0.747 55.545 54.840 -0.070 0.000 0.747 292 L CB -0.302 41.719 42.059 -0.063 0.000 0.896 292 L HN 0.223 nan 8.230 nan 0.000 0.432 293 I N -0.910 119.578 120.570 -0.137 0.000 2.202 293 I HA -0.245 3.926 4.170 0.002 0.000 0.242 293 I C 2.482 178.528 176.117 -0.118 0.000 1.091 293 I CA 1.418 62.620 61.300 -0.163 0.000 1.368 293 I CB -0.533 37.281 38.000 -0.310 0.000 1.058 293 I HN 0.217 nan 8.210 nan 0.000 0.410 294 T N 0.594 115.078 114.554 -0.117 0.000 2.746 294 T HA -0.242 4.109 4.350 0.002 0.000 0.267 294 T C 1.917 176.574 174.700 -0.072 0.000 1.039 294 T CA 1.484 63.526 62.100 -0.096 0.000 1.142 294 T CB -0.211 68.603 68.868 -0.090 0.000 0.866 294 T HN 0.306 nan 8.240 nan 0.000 0.444 295 K N 0.734 121.100 120.400 -0.057 0.000 2.211 295 K HA -0.021 4.300 4.320 0.002 0.000 0.203 295 K C 1.678 178.268 176.600 -0.017 0.000 1.050 295 K CA 1.024 57.291 56.287 -0.034 0.000 0.945 295 K CB 0.082 32.565 32.500 -0.030 0.000 0.732 295 K HN 0.234 nan 8.250 nan 0.000 0.451 296 N N 0.270 118.957 118.700 -0.023 0.000 2.273 296 N HA -0.035 4.706 4.740 0.002 0.000 0.192 296 N C 1.532 177.067 175.510 0.043 0.000 1.132 296 N CA 0.163 53.217 53.050 0.006 0.000 0.887 296 N CB 0.235 38.711 38.487 -0.018 0.000 1.048 296 N HN 0.092 nan 8.380 nan 0.000 0.490 297 I N 2.131 122.709 120.570 0.013 0.000 2.208 297 I HA -0.144 4.027 4.170 0.002 0.000 0.245 297 I C 2.177 178.330 176.117 0.059 0.000 1.097 297 I CA 1.346 62.676 61.300 0.051 0.000 1.363 297 I CB -0.731 37.259 38.000 -0.017 0.000 1.051 297 I HN 0.073 nan 8.210 nan 0.000 0.413 298 G N -0.345 108.453 108.800 -0.003 0.000 2.459 298 G HA2 -0.250 3.711 3.960 0.002 0.000 0.217 298 G HA3 -0.250 3.711 3.960 0.002 0.000 0.217 298 G C 1.728 176.781 174.900 0.255 0.000 1.183 298 G CA 0.727 45.883 45.100 0.092 0.000 0.776 298 G HN 0.576 nan 8.290 nan 0.000 0.552 299 G N 0.160 109.068 108.800 0.181 0.000 2.422 299 G HA2 -0.183 3.778 3.960 0.002 0.000 0.218 299 G HA3 -0.183 3.778 3.960 0.002 0.000 0.218 299 G C 1.629 176.636 174.900 0.178 0.000 1.146 299 G CA 0.979 46.177 45.100 0.163 0.000 0.769 299 G HN 0.354 nan 8.290 nan 0.000 0.547 300 F N 1.292 121.263 119.950 0.035 0.000 2.113 300 F HA 0.086 4.614 4.527 0.002 0.000 0.297 300 F C 2.355 178.136 175.800 -0.032 0.000 1.103 300 F CA 1.053 59.060 58.000 0.012 0.000 1.248 300 F CB -0.289 38.717 39.000 0.010 0.000 0.999 300 F HN 0.048 nan 8.300 nan 0.000 0.475 301 L N -0.154 120.972 121.223 -0.161 0.000 2.156 301 L HA -0.130 4.211 4.340 0.002 0.000 0.208 301 L C 2.394 179.229 176.870 -0.059 0.000 1.095 301 L CA 1.020 55.664 54.840 -0.327 0.000 0.770 301 L CB -0.733 41.210 42.059 -0.192 0.000 0.914 301 L HN 0.073 nan 8.230 nan 0.000 0.439 302 K N 1.432 121.902 120.400 0.116 0.000 2.034 302 K HA -0.253 4.069 4.320 0.002 0.000 0.214 302 K C 1.883 178.401 176.600 -0.138 0.000 1.051 302 K CA 2.493 58.786 56.287 0.010 0.000 0.931 302 K CB -0.911 31.619 32.500 0.049 0.000 0.715 302 K HN 0.396 nan 8.250 nan 0.000 0.446 303 D N -1.283 119.012 120.400 -0.175 0.000 2.133 303 D HA -0.175 4.466 4.640 0.002 0.000 0.195 303 D C 1.912 177.998 176.300 -0.356 0.000 0.997 303 D CA 2.166 56.028 54.000 -0.230 0.000 0.840 303 D CB -1.155 39.523 40.800 -0.204 0.000 0.947 303 D HN 0.466 nan 8.370 nan 0.000 0.452 304 T N -0.244 113.999 114.554 -0.517 0.000 2.777 304 T HA -0.069 4.282 4.350 0.002 0.000 0.266 304 T C 2.163 176.629 174.700 -0.390 0.000 1.040 304 T CA 1.275 62.974 62.100 -0.669 0.000 1.141 304 T CB -0.188 68.110 68.868 -0.950 0.000 0.868 304 T HN 0.406 nan 8.240 nan 0.000 0.444 305 K N 1.128 121.413 120.400 -0.192 0.000 2.074 305 K HA -0.115 4.206 4.320 0.002 0.000 0.209 305 K C 2.171 178.571 176.600 -0.333 0.000 1.048 305 K CA 1.290 57.432 56.287 -0.241 0.000 0.926 305 K CB -0.229 32.154 32.500 -0.194 0.000 0.713 305 K HN 0.238 nan 8.250 nan 0.000 0.444 306 N N 0.992 119.521 118.700 -0.285 0.000 2.289 306 N HA -0.135 4.606 4.740 0.002 0.000 0.184 306 N C 1.637 176.983 175.510 -0.273 0.000 1.016 306 N CA 0.820 53.717 53.050 -0.255 0.000 0.872 306 N CB -0.192 38.175 38.487 -0.201 0.000 0.973 306 N HN 0.037 nan 8.380 nan 0.000 0.433 307 L N 0.391 121.420 121.223 -0.323 0.000 2.127 307 L HA -0.099 4.242 4.340 0.002 0.000 0.211 307 L C 1.810 178.459 176.870 -0.368 0.000 1.089 307 L CA 1.149 55.801 54.840 -0.314 0.000 0.757 307 L CB -0.526 41.325 42.059 -0.346 0.000 0.899 307 L HN 0.133 nan 8.230 nan 0.000 0.434 308 V N -4.356 115.252 119.914 -0.509 0.000 3.176 308 V HA 0.608 4.730 4.120 0.002 0.000 0.332 308 V C 1.265 177.095 176.094 -0.440 0.000 1.414 308 V CA 0.138 62.064 62.300 -0.623 0.000 1.133 308 V CB -0.297 30.733 31.823 -1.321 0.000 1.088 308 V HN 0.409 nan 8.190 nan 0.000 0.473 309 G N 0.437 109.045 108.800 -0.320 0.000 2.168 309 G HA2 -0.125 3.836 3.960 0.002 0.000 0.257 309 G HA3 -0.125 3.836 3.960 0.002 0.000 0.257 309 G C 0.401 175.169 174.900 -0.220 0.000 0.997 309 G CA 0.341 45.305 45.100 -0.227 0.000 0.708 309 G HN 1.794 nan 8.290 nan 0.000 0.520 310 A N 0.133 122.782 122.820 -0.285 0.000 2.409 310 A HA 0.730 5.052 4.320 0.002 0.000 0.267 310 A C 1.421 178.861 177.584 -0.240 0.000 1.127 310 A CA 1.028 52.922 52.037 -0.238 0.000 0.795 310 A CB 0.527 19.358 19.000 -0.281 0.000 1.061 310 A HN 1.528 nan 8.150 nan 0.000 0.502 311 S N 1.430 117.013 115.700 -0.196 0.000 2.502 311 S HA 0.159 4.630 4.470 0.002 0.000 0.228 311 S C 1.007 175.436 174.600 -0.285 0.000 1.061 311 S CA 0.657 58.724 58.200 -0.222 0.000 0.935 311 S CB -0.248 62.864 63.200 -0.146 0.000 0.809 311 S HN 0.859 nan 8.310 nan 0.000 0.510 312 S N -0.385 115.200 115.700 -0.192 0.000 2.565 312 S HA 0.448 4.919 4.470 0.002 0.000 0.290 312 S C 0.046 174.618 174.600 -0.046 0.000 1.150 312 S CA -0.827 57.283 58.200 -0.150 0.000 1.058 312 S CB 0.510 63.703 63.200 -0.012 0.000 1.032 312 S HN 0.535 nan 8.310 nan 0.000 0.510 313 W N 2.420 123.826 121.300 0.178 0.000 2.425 313 W HA 0.027 4.688 4.660 0.002 0.000 0.277 313 W C 1.895 178.655 176.519 0.401 0.000 1.231 313 W CA -0.000 57.555 57.345 0.350 0.000 1.248 313 W CB -0.083 29.563 29.460 0.311 0.000 1.117 313 W HN 0.623 nan 8.180 nan 0.000 0.568 314 N N 0.871 119.832 118.700 0.434 0.000 2.521 314 N HA -0.089 4.652 4.740 0.002 0.000 0.188 314 N C 1.233 176.910 175.510 0.279 0.000 1.146 314 N CA 1.150 54.404 53.050 0.340 0.000 0.893 314 N CB -0.223 38.386 38.487 0.204 0.000 0.975 314 N HN 0.559 nan 8.380 nan 0.000 0.451 315 E N 0.025 120.361 120.200 0.227 0.000 2.479 315 E HA 0.070 4.421 4.350 0.002 0.000 0.193 315 E C 0.125 176.831 176.600 0.177 0.000 1.049 315 E CA 0.066 56.565 56.400 0.165 0.000 0.870 315 E CB 0.204 29.961 29.700 0.095 0.000 0.944 315 E HN 0.186 nan 8.360 nan 0.000 0.492 316 L N 1.216 122.568 121.223 0.215 0.000 2.334 316 L HA 0.483 4.824 4.340 0.002 0.000 0.270 316 L C -0.166 176.781 176.870 0.128 0.000 1.018 316 L CA -1.670 53.182 54.840 0.021 0.000 0.811 316 L CB 0.862 42.746 42.059 -0.293 0.000 1.271 316 L HN 0.059 nan 8.230 nan 0.000 0.443 317 F N -1.163 118.758 119.950 -0.049 0.000 2.440 317 F HA 0.747 5.275 4.527 0.002 0.000 0.328 317 F C -1.277 174.472 175.800 -0.085 0.000 1.070 317 F CA -1.157 56.913 58.000 0.117 0.000 1.011 317 F CB 0.753 39.831 39.000 0.129 0.000 1.226 317 F HN 0.198 nan 8.300 nan 0.000 0.491 318 W N 1.340 122.906 121.300 0.442 0.000 2.883 318 W HA 0.724 5.385 4.660 0.002 0.000 0.335 318 W C -1.071 175.632 176.519 0.307 0.000 1.083 318 W CA -1.390 56.167 57.345 0.353 0.000 1.233 318 W CB 2.174 31.931 29.460 0.494 0.000 1.412 318 W HN 0.808 nan 8.180 nan 0.000 0.490 319 A N 2.886 125.940 122.820 0.391 0.000 2.709 319 A HA 0.689 5.010 4.320 0.002 0.000 0.332 319 A C -1.383 176.304 177.584 0.171 0.000 1.241 319 A CA -0.529 51.654 52.037 0.242 0.000 0.782 319 A CB 0.185 19.295 19.000 0.183 0.000 1.109 319 A HN 0.387 nan 8.150 nan 0.000 0.472 320 V N 2.195 122.150 119.914 0.068 0.000 2.472 320 V HA 0.221 4.342 4.120 0.002 0.000 0.290 320 V C 0.439 176.493 176.094 -0.066 0.000 1.037 320 V CA -0.652 61.640 62.300 -0.013 0.000 0.908 320 V CB 1.301 32.971 31.823 -0.256 0.000 0.985 320 V HN 0.913 nan 8.190 nan 0.000 0.454 321 H N 7.679 126.627 119.070 -0.203 0.000 3.107 321 H HA 0.100 4.657 4.556 0.002 0.000 0.301 321 H C -2.074 173.132 175.328 -0.204 0.000 0.981 321 H CA -1.271 54.586 56.048 -0.318 0.000 1.443 321 H CB 0.887 30.218 29.762 -0.718 0.000 1.479 321 H HN 0.383 nan 8.280 nan 0.000 0.564 322 P HA 0.093 nan 4.420 nan 0.000 0.225 322 P C 0.871 177.830 177.300 -0.568 0.000 1.813 322 P CA 0.107 62.958 63.100 -0.415 0.000 1.013 322 P CB 0.172 31.723 31.700 -0.249 0.000 1.961 323 G N 1.377 109.889 108.800 -0.480 0.000 2.450 323 G HA2 0.109 4.071 3.960 0.002 0.000 0.220 323 G HA3 0.109 4.071 3.960 0.002 0.000 0.220 323 G C 0.709 175.557 174.900 -0.086 0.000 1.130 323 G CA 0.670 45.689 45.100 -0.135 0.000 0.760 323 G HN 0.661 nan 8.290 nan 0.000 0.557 324 G N -1.813 106.946 108.800 -0.067 0.000 2.356 324 G HA2 0.461 4.422 3.960 0.002 0.000 0.294 324 G HA3 0.461 4.422 3.960 0.002 0.000 0.294 324 G C -2.348 172.520 174.900 -0.053 0.000 1.423 324 G CA 0.093 45.145 45.100 -0.081 0.000 0.806 324 G HN -0.141 nan 8.290 nan 0.000 0.527 325 P HA -0.005 nan 4.420 nan 0.000 0.219 325 P C 1.867 179.156 177.300 -0.018 0.000 1.150 325 P CA 1.702 64.783 63.100 -0.031 0.000 0.814 325 P CB 0.225 31.902 31.700 -0.038 0.000 0.787 326 A N 0.401 123.202 122.820 -0.032 0.000 1.877 326 A HA -0.185 4.137 4.320 0.002 0.000 0.216 326 A C 2.242 179.806 177.584 -0.032 0.000 1.186 326 A CA 1.718 53.735 52.037 -0.034 0.000 0.620 326 A CB -1.656 17.317 19.000 -0.046 0.000 0.822 326 A HN 0.182 nan 8.150 nan 0.000 0.443 327 I N -0.649 119.898 120.570 -0.039 0.000 2.226 327 I HA -0.199 3.972 4.170 0.002 0.000 0.245 327 I C 1.989 178.115 176.117 0.016 0.000 1.100 327 I CA 1.398 62.662 61.300 -0.060 0.000 1.374 327 I CB -0.350 37.593 38.000 -0.096 0.000 1.057 327 I HN 0.210 nan 8.210 nan 0.000 0.413 328 L N 0.588 121.844 121.223 0.054 0.000 2.017 328 L HA -0.208 4.133 4.340 0.002 0.000 0.208 328 L C 2.245 179.236 176.870 0.203 0.000 1.073 328 L CA 1.809 56.745 54.840 0.161 0.000 0.745 328 L CB -1.344 40.779 42.059 0.106 0.000 0.894 328 L HN 0.268 nan 8.230 nan 0.000 0.432 329 D N -0.729 119.718 120.400 0.078 0.000 2.097 329 D HA -0.200 4.442 4.640 0.002 0.000 0.195 329 D C 2.227 178.517 176.300 -0.015 0.000 0.989 329 D CA 1.156 55.170 54.000 0.023 0.000 0.827 329 D CB -0.107 40.691 40.800 -0.003 0.000 0.966 329 D HN 0.457 nan 8.370 nan 0.000 0.456 330 Q N 0.223 120.011 119.800 -0.020 0.000 2.079 330 Q HA -0.073 4.268 4.340 0.002 0.000 0.200 330 Q C 2.448 178.406 176.000 -0.070 0.000 0.974 330 Q CA 0.702 56.475 55.803 -0.050 0.000 0.840 330 Q CB 0.128 28.832 28.738 -0.056 0.000 0.898 330 Q HN 0.126 nan 8.270 nan 0.000 0.430 331 V N 1.079 120.974 119.914 -0.032 0.000 2.358 331 V HA -0.255 3.866 4.120 0.002 0.000 0.246 331 V C 2.184 178.152 176.094 -0.210 0.000 1.047 331 V CA 1.980 64.241 62.300 -0.065 0.000 1.035 331 V CB -0.547 31.329 31.823 0.088 0.000 0.658 331 V HN 0.416 nan 8.190 nan 0.000 0.452 332 E N 0.496 120.561 120.200 -0.225 0.000 2.058 332 E HA -0.272 4.079 4.350 0.002 0.000 0.194 332 E C 2.213 178.609 176.600 -0.340 0.000 0.997 332 E CA 1.690 57.775 56.400 -0.526 0.000 0.801 332 E CB -0.242 29.204 29.700 -0.423 0.000 0.746 332 E HN 0.554 nan 8.360 nan 0.000 0.450 333 A N 1.035 123.734 122.820 -0.201 0.000 1.873 333 A HA -0.196 4.125 4.320 0.002 0.000 0.215 333 A C 2.118 179.617 177.584 -0.142 0.000 1.186 333 A CA 1.890 53.840 52.037 -0.145 0.000 0.616 333 A CB -0.496 18.447 19.000 -0.095 0.000 0.823 333 A HN 0.166 nan 8.150 nan 0.000 0.442 334 K N 0.150 120.458 120.400 -0.153 0.000 2.063 334 K HA -0.028 4.293 4.320 0.002 0.000 0.208 334 K C 1.423 177.915 176.600 -0.179 0.000 1.048 334 K CA 1.589 57.791 56.287 -0.142 0.000 0.928 334 K CB -0.484 31.929 32.500 -0.145 0.000 0.713 334 K HN 0.462 nan 8.250 nan 0.000 0.442 335 L N 0.767 121.802 121.223 -0.312 0.000 2.592 335 L HA 0.151 4.493 4.340 0.002 0.000 0.227 335 L C -0.313 176.448 176.870 -0.183 0.000 1.127 335 L CA 0.050 54.642 54.840 -0.413 0.000 0.884 335 L CB -0.425 41.131 42.059 -0.838 0.000 1.065 335 L HN 0.264 nan 8.230 nan 0.000 0.457 336 E N 1.237 121.341 120.200 -0.160 0.000 2.228 336 E HA -0.211 4.141 4.350 0.002 0.000 0.213 336 E C -0.348 176.188 176.600 -0.106 0.000 1.282 336 E CA 0.133 56.476 56.400 -0.096 0.000 0.707 336 E CB -1.453 28.244 29.700 -0.005 0.000 1.150 336 E HN 0.476 nan 8.360 nan 0.000 0.362 337 L N 0.715 121.788 121.223 -0.251 0.000 2.418 337 L HA 0.237 4.578 4.340 0.002 0.000 0.265 337 L C 1.090 177.845 176.870 -0.191 0.000 1.143 337 L CA -0.328 54.350 54.840 -0.270 0.000 0.809 337 L CB 0.550 42.231 42.059 -0.629 0.000 1.124 337 L HN 0.122 nan 8.230 nan 0.000 0.456 338 E N 0.893 121.036 120.200 -0.094 0.000 2.392 338 E HA 0.004 4.356 4.350 0.002 0.000 0.264 338 E C 1.025 177.577 176.600 -0.079 0.000 1.024 338 E CA 0.365 56.737 56.400 -0.047 0.000 0.903 338 E CB 0.839 30.550 29.700 0.019 0.000 0.963 338 E HN 0.612 nan 8.360 nan 0.000 0.432 339 K N 2.592 122.959 120.400 -0.054 0.000 2.107 339 K HA -0.195 4.126 4.320 0.002 0.000 0.211 339 K C 1.931 178.532 176.600 0.001 0.000 1.049 339 K CA 2.036 58.297 56.287 -0.042 0.000 0.927 339 K CB -1.408 31.083 32.500 -0.015 0.000 0.714 339 K HN 0.703 nan 8.250 nan 0.000 0.452 340 G N 0.580 109.401 108.800 0.035 0.000 2.598 340 G HA2 -0.156 3.805 3.960 0.002 0.000 0.215 340 G HA3 -0.156 3.805 3.960 0.002 0.000 0.215 340 G C 1.685 176.671 174.900 0.143 0.000 1.131 340 G CA 0.627 45.779 45.100 0.085 0.000 0.785 340 G HN 0.477 nan 8.290 nan 0.000 0.539 341 K N 0.373 120.841 120.400 0.114 0.000 2.103 341 K HA -0.016 4.305 4.320 0.002 0.000 0.207 341 K C 1.372 178.237 176.600 0.442 0.000 1.048 341 K CA 0.673 57.097 56.287 0.228 0.000 0.930 341 K CB -0.339 32.161 32.500 0.000 0.000 0.716 341 K HN 0.370 nan 8.250 nan 0.000 0.444 342 F N 1.018 120.998 119.950 0.049 0.000 2.641 342 F HA 0.128 4.656 4.527 0.002 0.000 0.302 342 F C 2.077 177.922 175.800 0.075 0.000 1.098 342 F CA -0.468 57.569 58.000 0.060 0.000 1.318 342 F CB -0.259 38.732 39.000 -0.015 0.000 1.035 342 F HN 0.005 nan 8.300 nan 0.000 0.551 343 Q N 1.383 121.337 119.800 0.256 0.000 2.096 343 Q HA -0.136 4.205 4.340 0.002 0.000 0.204 343 Q C 2.319 178.408 176.000 0.148 0.000 0.982 343 Q CA 2.046 57.949 55.803 0.167 0.000 0.850 343 Q CB -0.298 28.519 28.738 0.132 0.000 0.901 343 Q HN 0.318 nan 8.270 nan 0.000 0.422 344 A N -0.766 122.158 122.820 0.173 0.000 1.902 344 A HA -0.177 4.144 4.320 0.002 0.000 0.217 344 A C 2.333 179.990 177.584 0.122 0.000 1.181 344 A CA 1.871 53.999 52.037 0.152 0.000 0.623 344 A CB -0.786 18.320 19.000 0.177 0.000 0.818 344 A HN 0.411 nan 8.150 nan 0.000 0.443 345 S N -0.566 115.193 115.700 0.097 0.000 2.368 345 S HA -0.137 4.335 4.470 0.002 0.000 0.225 345 S C 2.057 176.669 174.600 0.019 0.000 1.030 345 S CA 1.309 59.519 58.200 0.016 0.000 0.999 345 S CB -0.292 62.837 63.200 -0.118 0.000 0.844 345 S HN 0.601 nan 8.310 nan 0.000 0.459 346 R N 0.960 121.490 120.500 0.051 0.000 2.148 346 R HA -0.033 4.308 4.340 0.002 0.000 0.227 346 R C 1.530 177.853 176.300 0.038 0.000 1.103 346 R CA 1.195 57.319 56.100 0.039 0.000 0.983 346 R CB -0.322 30.015 30.300 0.061 0.000 0.874 346 R HN 0.347 nan 8.270 nan 0.000 0.451 347 D N 0.739 121.178 120.400 0.065 0.000 2.117 347 D HA -0.120 4.522 4.640 0.002 0.000 0.198 347 D C 1.886 178.236 176.300 0.083 0.000 0.982 347 D CA 0.935 54.975 54.000 0.067 0.000 0.828 347 D CB 0.006 40.862 40.800 0.095 0.000 0.967 347 D HN 0.070 nan 8.370 nan 0.000 0.464 348 I N 0.700 121.347 120.570 0.128 0.000 2.202 348 I HA -0.167 4.004 4.170 0.002 0.000 0.242 348 I C 2.443 178.623 176.117 0.106 0.000 1.091 348 I CA 0.516 61.945 61.300 0.215 0.000 1.368 348 I CB -1.016 37.095 38.000 0.184 0.000 1.058 348 I HN 0.046 nan 8.210 nan 0.000 0.410 349 L N 0.583 121.815 121.223 0.014 0.000 2.042 349 L HA -0.222 4.120 4.340 0.002 0.000 0.210 349 L C 2.764 179.603 176.870 -0.050 0.000 1.076 349 L CA 2.100 56.916 54.840 -0.041 0.000 0.749 349 L CB -0.854 41.168 42.059 -0.062 0.000 0.893 349 L HN 0.179 nan 8.230 nan 0.000 0.432 350 S N -1.172 114.501 115.700 -0.044 0.000 2.356 350 S HA -0.172 4.299 4.470 0.002 0.000 0.223 350 S C 1.667 176.189 174.600 -0.131 0.000 1.032 350 S CA 1.577 59.734 58.200 -0.071 0.000 1.005 350 S CB -0.364 62.807 63.200 -0.048 0.000 0.867 350 S HN 0.615 nan 8.310 nan 0.000 0.449 351 D N -1.174 119.106 120.400 -0.200 0.000 2.333 351 D HA 0.105 4.746 4.640 0.002 0.000 0.208 351 D C 0.384 176.264 176.300 -0.700 0.000 0.984 351 D CA 0.729 54.443 54.000 -0.477 0.000 0.873 351 D CB 0.219 40.604 40.800 -0.692 0.000 0.935 351 D HN 0.555 nan 8.370 nan 0.000 0.521 352 Y N -0.705 119.564 120.300 -0.052 0.000 2.515 352 Y HA 0.321 4.873 4.550 0.002 0.000 0.267 352 Y C 1.421 177.215 175.900 -0.177 0.000 1.058 352 Y CA 0.069 58.099 58.100 -0.117 0.000 1.231 352 Y CB 0.776 39.081 38.460 -0.258 0.000 1.350 352 Y HN -0.066 nan 8.280 nan 0.000 0.554 353 G N 1.675 110.454 108.800 -0.036 0.000 2.645 353 G HA2 -0.318 3.644 3.960 0.002 0.000 0.239 353 G HA3 -0.318 3.644 3.960 0.002 0.000 0.239 353 G C -0.537 174.317 174.900 -0.076 0.000 1.331 353 G CA -0.255 44.798 45.100 -0.078 0.000 0.890 353 G HN 0.284 nan 8.290 nan 0.000 0.572 354 N N 0.690 119.355 118.700 -0.059 0.000 2.437 354 N HA 0.425 5.166 4.740 0.002 0.000 0.243 354 N C 0.912 176.491 175.510 0.115 0.000 1.041 354 N CA -0.243 52.802 53.050 -0.007 0.000 0.940 354 N CB 0.168 38.642 38.487 -0.022 0.000 1.133 354 N HN 0.473 nan 8.380 nan 0.000 0.506 355 M N 2.375 121.970 119.600 -0.008 0.000 2.853 355 M HA 0.068 4.549 4.480 0.002 0.000 0.274 355 M C 1.018 177.322 176.300 0.007 0.000 1.289 355 M CA -0.222 55.048 55.300 -0.051 0.000 1.031 355 M CB -0.428 31.996 32.600 -0.294 0.000 1.352 355 M HN 0.668 nan 8.290 nan 0.000 0.485 356 S N 0.977 116.758 115.700 0.136 0.000 3.938 356 S HA -0.317 4.155 4.470 0.002 0.000 0.624 356 S C 1.525 176.117 174.600 -0.012 0.000 2.186 356 S CA 2.103 60.348 58.200 0.075 0.000 4.144 356 S CB -1.279 61.884 63.200 -0.062 0.000 0.230 356 S HN 0.751 nan 8.310 nan 0.000 0.755 357 S N 1.681 117.317 115.700 -0.107 0.000 2.400 357 S HA 0.021 4.492 4.470 0.002 0.000 0.232 357 S C 2.044 176.617 174.600 -0.044 0.000 1.025 357 S CA 2.046 60.167 58.200 -0.131 0.000 0.993 357 S CB -1.138 61.979 63.200 -0.139 0.000 0.808 357 S HN 1.659 nan 8.310 nan 0.000 0.478 358 A N 1.504 124.317 122.820 -0.011 0.000 2.066 358 A HA 0.116 4.438 4.320 0.002 0.000 0.218 358 A C 2.348 179.993 177.584 0.102 0.000 1.157 358 A CA 1.270 53.344 52.037 0.062 0.000 0.670 358 A CB -0.991 18.058 19.000 0.081 0.000 0.804 358 A HN 0.549 nan 8.150 nan 0.000 0.453 359 S N -0.459 115.246 115.700 0.008 0.000 2.372 359 S HA -0.202 4.269 4.470 0.002 0.000 0.227 359 S C 1.857 176.522 174.600 0.109 0.000 1.044 359 S CA 1.566 59.762 58.200 -0.007 0.000 1.050 359 S CB -0.739 62.484 63.200 0.039 0.000 0.901 359 S HN 0.441 nan 8.310 nan 0.000 0.447 360 V N 1.901 121.896 119.914 0.136 0.000 2.626 360 V HA -0.052 4.069 4.120 0.002 0.000 0.252 360 V C 1.781 177.938 176.094 0.105 0.000 1.067 360 V CA 1.288 63.650 62.300 0.104 0.000 1.081 360 V CB -0.486 31.376 31.823 0.066 0.000 0.686 360 V HN 0.450 nan 8.190 nan 0.000 0.468 361 L N -1.730 119.566 121.223 0.121 0.000 2.109 361 L HA -0.068 4.273 4.340 0.002 0.000 0.207 361 L C 2.351 179.281 176.870 0.100 0.000 1.086 361 L CA 1.318 56.210 54.840 0.086 0.000 0.760 361 L CB -0.630 41.467 42.059 0.062 0.000 0.910 361 L HN 0.282 nan 8.230 nan 0.000 0.437 362 F N -0.164 119.748 119.950 -0.063 0.000 2.171 362 F HA -0.177 4.352 4.527 0.002 0.000 0.300 362 F C 2.391 178.180 175.800 -0.019 0.000 1.090 362 F CA 1.171 59.118 58.000 -0.089 0.000 1.293 362 F CB -0.653 38.246 39.000 -0.168 0.000 1.013 362 F HN -0.232 nan 8.300 nan 0.000 0.486 363 V N -0.331 119.703 119.914 0.201 0.000 2.343 363 V HA -0.266 3.856 4.120 0.002 0.000 0.247 363 V C 2.321 178.487 176.094 0.120 0.000 1.051 363 V CA 1.460 63.847 62.300 0.145 0.000 1.036 363 V CB -0.743 31.145 31.823 0.108 0.000 0.654 363 V HN 0.258 nan 8.190 nan 0.000 0.451 364 L N 0.822 122.099 121.223 0.089 0.000 2.046 364 L HA -0.193 4.148 4.340 0.002 0.000 0.208 364 L C 2.108 179.034 176.870 0.092 0.000 1.077 364 L CA 2.487 57.361 54.840 0.056 0.000 0.747 364 L CB -0.824 41.230 42.059 -0.009 0.000 0.896 364 L HN 0.447 nan 8.230 nan 0.000 0.432 365 D N -1.027 119.404 120.400 0.053 0.000 2.144 365 D HA -0.251 4.391 4.640 0.002 0.000 0.199 365 D C 2.277 178.614 176.300 0.062 0.000 0.984 365 D CA 0.912 54.928 54.000 0.027 0.000 0.834 365 D CB -0.031 40.715 40.800 -0.091 0.000 0.955 365 D HN 0.128 nan 8.370 nan 0.000 0.465 366 R N -0.108 120.444 120.500 0.085 0.000 2.115 366 R HA -0.005 4.336 4.340 0.002 0.000 0.230 366 R C 2.002 178.374 176.300 0.120 0.000 1.111 366 R CA 0.927 57.093 56.100 0.110 0.000 0.976 366 R CB -0.711 29.674 30.300 0.142 0.000 0.870 366 R HN 0.141 nan 8.270 nan 0.000 0.445 367 V N 1.496 121.491 119.914 0.135 0.000 2.343 367 V HA -0.200 3.921 4.120 0.002 0.000 0.247 367 V C 2.623 178.802 176.094 0.142 0.000 1.051 367 V CA 2.098 64.481 62.300 0.139 0.000 1.036 367 V CB -0.684 31.219 31.823 0.135 0.000 0.654 367 V HN 0.373 nan 8.190 nan 0.000 0.451 368 R N 0.440 121.054 120.500 0.190 0.000 2.081 368 R HA -0.211 4.130 4.340 0.002 0.000 0.235 368 R C 2.207 178.596 176.300 0.149 0.000 1.131 368 R CA 2.229 58.453 56.100 0.207 0.000 0.960 368 R CB -0.368 30.014 30.300 0.136 0.000 0.856 368 R HN 0.686 nan 8.270 nan 0.000 0.436 369 E N 0.226 120.489 120.200 0.106 0.000 2.051 369 E HA -0.183 4.168 4.350 0.002 0.000 0.192 369 E C 2.201 178.844 176.600 0.071 0.000 0.991 369 E CA 1.260 57.707 56.400 0.079 0.000 0.799 369 E CB 0.062 29.804 29.700 0.070 0.000 0.748 369 E HN 0.336 nan 8.360 nan 0.000 0.449 370 R N -0.038 120.509 120.500 0.077 0.000 2.096 370 R HA -0.065 4.276 4.340 0.002 0.000 0.235 370 R C 2.602 178.928 176.300 0.044 0.000 1.127 370 R CA 1.379 57.518 56.100 0.065 0.000 0.968 370 R CB -0.157 30.192 30.300 0.082 0.000 0.861 370 R HN 0.067 nan 8.270 nan 0.000 0.440 371 S N 1.239 116.964 115.700 0.042 0.000 2.356 371 S HA -0.112 4.360 4.470 0.002 0.000 0.223 371 S C 1.965 176.545 174.600 -0.032 0.000 1.032 371 S CA 1.057 59.252 58.200 -0.008 0.000 1.005 371 S CB -0.201 62.983 63.200 -0.027 0.000 0.867 371 S HN 0.201 nan 8.310 nan 0.000 0.449 372 L N 1.262 122.486 121.223 0.002 0.000 2.017 372 L HA -0.141 4.200 4.340 0.002 0.000 0.208 372 L C 2.491 179.358 176.870 -0.005 0.000 1.073 372 L CA 1.407 56.244 54.840 -0.006 0.000 0.745 372 L CB -0.502 41.581 42.059 0.040 0.000 0.894 372 L HN 0.366 nan 8.230 nan 0.000 0.432 373 E N -1.060 119.147 120.200 0.013 0.000 2.347 373 E HA -0.085 4.266 4.350 0.002 0.000 0.196 373 E C 1.626 178.230 176.600 0.007 0.000 1.008 373 E CA 0.741 57.149 56.400 0.012 0.000 0.852 373 E CB 0.109 29.823 29.700 0.024 0.000 0.783 373 E HN 0.285 nan 8.360 nan 0.000 0.505 374 S N 0.969 116.671 115.700 0.004 0.000 2.572 374 S HA 0.031 4.502 4.470 0.002 0.000 0.228 374 S C 0.229 174.821 174.600 -0.013 0.000 0.963 374 S CA -0.242 57.960 58.200 0.003 0.000 0.939 374 S CB 0.002 63.211 63.200 0.015 0.000 0.804 374 S HN 0.284 nan 8.310 nan 0.000 0.480 375 N N 1.764 120.447 118.700 -0.028 0.000 2.725 375 N HA -0.166 4.576 4.740 0.002 0.000 0.251 375 N C -0.769 174.708 175.510 -0.055 0.000 1.031 375 N CA 0.522 53.546 53.050 -0.044 0.000 0.720 375 N CB -0.960 37.510 38.487 -0.030 0.000 0.930 375 N HN 0.119 nan 8.380 nan 0.000 0.543 376 K N -0.639 119.719 120.400 -0.071 0.000 2.126 376 K HA 0.357 4.678 4.320 0.002 0.000 0.257 376 K C 1.405 177.929 176.600 -0.127 0.000 1.007 376 K CA 0.146 56.387 56.287 -0.077 0.000 0.928 376 K CB 0.725 33.187 32.500 -0.063 0.000 1.013 376 K HN 0.296 nan 8.250 nan 0.000 0.473 377 S N -1.244 114.392 115.700 -0.106 0.000 2.522 377 S HA -0.031 4.441 4.470 0.002 0.000 0.227 377 S C 0.708 175.194 174.600 -0.189 0.000 0.986 377 S CA 0.710 58.834 58.200 -0.128 0.000 0.929 377 S CB -0.524 62.630 63.200 -0.076 0.000 0.769 377 S HN 0.709 nan 8.310 nan 0.000 0.529 378 T N -2.984 111.443 114.554 -0.213 0.000 2.812 378 T HA 0.634 4.986 4.350 0.002 0.000 0.294 378 T C -0.173 174.324 174.700 -0.338 0.000 1.159 378 T CA -0.803 61.134 62.100 -0.272 0.000 1.008 378 T CB 0.326 69.115 68.868 -0.132 0.000 1.289 378 T HN -0.087 nan 8.240 nan 0.000 0.514 379 F N 0.782 120.602 119.950 -0.216 0.000 2.802 379 F HA 0.330 4.859 4.527 0.002 0.000 0.300 379 F C 2.072 177.720 175.800 -0.254 0.000 1.168 379 F CA 0.348 58.187 58.000 -0.269 0.000 1.433 379 F CB -0.037 38.642 39.000 -0.536 0.000 1.115 379 F HN 0.834 nan 8.300 nan 0.000 0.582 380 G N -0.377 108.268 108.800 -0.259 0.000 4.125 380 G HA2 0.233 4.194 3.960 0.002 0.000 0.301 380 G HA3 0.233 4.194 3.960 0.002 0.000 0.301 380 G C 0.197 174.943 174.900 -0.258 0.000 1.273 380 G CA -0.281 44.331 45.100 -0.814 0.000 1.095 380 G HN 0.370 nan 8.290 nan 0.000 0.582 381 E N -0.973 119.164 120.200 -0.106 0.000 2.494 381 E HA -0.291 4.060 4.350 0.002 0.000 0.249 381 E C 1.523 178.138 176.600 0.025 0.000 1.184 381 E CA 0.640 57.041 56.400 0.000 0.000 0.727 381 E CB -1.284 28.465 29.700 0.081 0.000 1.281 381 E HN 1.165 nan 8.360 nan 0.000 0.405 382 G N -1.311 107.480 108.800 -0.014 0.000 2.232 382 G HA2 -0.290 3.672 3.960 0.002 0.000 0.226 382 G HA3 -0.290 3.672 3.960 0.002 0.000 0.226 382 G C 0.300 175.234 174.900 0.057 0.000 0.996 382 G CA 0.102 45.208 45.100 0.010 0.000 0.626 382 G HN 0.334 nan 8.290 nan 0.000 0.509 383 S N -0.142 115.634 115.700 0.127 0.000 2.578 383 S HA 0.532 5.004 4.470 0.002 0.000 0.283 383 S C 0.979 175.703 174.600 0.206 0.000 1.195 383 S CA 0.252 58.578 58.200 0.210 0.000 1.050 383 S CB 2.186 65.601 63.200 0.359 0.000 1.012 383 S HN 0.459 nan 8.310 nan 0.000 0.511 384 E N 1.149 121.427 120.200 0.130 0.000 2.086 384 E HA -0.006 4.345 4.350 0.002 0.000 0.190 384 E C -0.627 175.891 176.600 -0.136 0.000 0.975 384 E CA 0.538 56.906 56.400 -0.054 0.000 0.813 384 E CB 0.178 29.778 29.700 -0.166 0.000 0.768 384 E HN 0.662 nan 8.360 nan 0.000 0.457 385 W N -0.555 120.796 121.300 0.086 0.000 2.578 385 W HA 0.648 5.309 4.660 0.002 0.000 0.346 385 W C 0.193 176.345 176.519 -0.612 0.000 1.075 385 W CA -0.295 56.958 57.345 -0.154 0.000 1.233 385 W CB 1.928 31.221 29.460 -0.279 0.000 1.358 385 W HN 0.078 nan 8.180 nan 0.000 0.574 386 G N 0.548 108.798 108.800 -0.917 0.000 2.623 386 G HA2 0.680 4.641 3.960 0.002 0.000 0.290 386 G HA3 0.680 4.641 3.960 0.002 0.000 0.290 386 G C -2.421 171.753 174.900 -1.209 0.000 1.437 386 G CA -0.870 43.143 45.100 -1.810 0.000 0.798 386 G HN 0.152 nan 8.290 nan 0.000 0.488 387 F N -0.094 119.357 119.950 -0.832 0.000 2.482 387 F HA 0.634 5.162 4.527 0.002 0.000 0.331 387 F C 0.088 175.788 175.800 -0.167 0.000 1.115 387 F CA -0.910 56.850 58.000 -0.400 0.000 0.955 387 F CB 2.322 41.077 39.000 -0.409 0.000 1.136 387 F HN 0.347 nan 8.300 nan 0.000 0.452 388 L N 5.353 126.691 121.223 0.192 0.000 2.287 388 L HA 0.680 5.021 4.340 0.002 0.000 0.287 388 L C -1.267 175.722 176.870 0.198 0.000 1.022 388 L CA -0.187 54.747 54.840 0.157 0.000 0.814 388 L CB 0.529 42.644 42.059 0.092 0.000 1.217 388 L HN 0.520 nan 8.230 nan 0.000 0.420 389 I N 4.788 125.475 120.570 0.194 0.000 2.465 389 I HA 0.605 4.776 4.170 0.002 0.000 0.291 389 I C 0.270 176.440 176.117 0.089 0.000 1.014 389 I CA -0.566 60.854 61.300 0.200 0.000 1.093 389 I CB 1.953 40.128 38.000 0.292 0.000 1.267 389 I HN 0.671 nan 8.210 nan 0.000 0.431 390 G N 5.217 114.052 108.800 0.058 0.000 2.519 390 G HA2 0.843 4.804 3.960 0.002 0.000 0.307 390 G HA3 0.843 4.804 3.960 0.002 0.000 0.307 390 G C -1.336 173.545 174.900 -0.032 0.000 1.266 390 G CA -0.430 44.579 45.100 -0.151 0.000 0.970 390 G HN 0.500 nan 8.290 nan 0.000 0.481 391 F N -0.978 119.020 119.950 0.079 0.000 2.645 391 F HA 0.939 5.467 4.527 0.002 0.000 0.310 391 F C 0.236 176.129 175.800 0.154 0.000 1.102 391 F CA -1.000 57.071 58.000 0.119 0.000 0.952 391 F CB 1.533 40.583 39.000 0.082 0.000 1.326 391 F HN 1.075 nan 8.300 nan 0.000 0.456 392 G N -0.361 108.755 108.800 0.527 0.000 2.364 392 G HA2 0.525 4.486 3.960 0.002 0.000 0.286 392 G HA3 0.525 4.486 3.960 0.002 0.000 0.286 392 G C -3.465 171.675 174.900 0.401 0.000 1.241 392 G CA -1.192 44.163 45.100 0.426 0.000 0.887 392 G HN 0.499 nan 8.290 nan 0.000 0.484 393 P HA 0.206 nan 4.420 nan 0.000 0.265 393 P C 1.101 178.559 177.300 0.263 0.000 1.167 393 P CA 2.587 65.868 63.100 0.301 0.000 0.760 393 P CB 0.487 32.367 31.700 0.300 0.000 0.783 394 G N 2.455 111.353 108.800 0.164 0.000 2.267 394 G HA2 -0.268 3.693 3.960 0.002 0.000 0.257 394 G HA3 -0.268 3.693 3.960 0.002 0.000 0.257 394 G C 0.247 175.176 174.900 0.049 0.000 0.998 394 G CA -0.059 45.097 45.100 0.093 0.000 0.620 394 G HN 0.736 nan 8.290 nan 0.000 0.529 395 L N 0.147 121.415 121.223 0.075 0.000 3.362 395 L HA -0.119 4.222 4.340 0.002 0.000 0.613 395 L C 0.110 176.963 176.870 -0.027 0.000 1.318 395 L CA 1.636 56.498 54.840 0.036 0.000 1.019 395 L CB -2.380 39.681 42.059 0.004 0.000 1.696 395 L HN 0.588 nan 8.230 nan 0.000 0.866 396 T N 0.958 115.493 114.554 -0.032 0.000 2.829 396 T HA 0.675 5.026 4.350 0.002 0.000 0.282 396 T C 0.220 174.841 174.700 -0.132 0.000 0.990 396 T CA -0.473 61.503 62.100 -0.208 0.000 1.028 396 T CB 2.448 70.983 68.868 -0.555 0.000 0.951 396 T HN 0.172 nan 8.240 nan 0.000 0.460 397 V N 3.724 123.513 119.914 -0.208 0.000 2.444 397 V HA 0.396 4.517 4.120 0.002 0.000 0.294 397 V C -0.068 175.952 176.094 -0.124 0.000 1.022 397 V CA -0.784 61.462 62.300 -0.091 0.000 0.850 397 V CB 1.698 33.418 31.823 -0.172 0.000 0.992 397 V HN 0.817 nan 8.190 nan 0.000 0.426 398 E N 2.409 122.627 120.200 0.030 0.000 2.195 398 E HA 0.726 5.077 4.350 0.002 0.000 0.271 398 E C -0.925 175.813 176.600 0.229 0.000 0.923 398 E CA -0.419 56.029 56.400 0.080 0.000 0.790 398 E CB 2.501 32.221 29.700 0.033 0.000 1.155 398 E HN 0.671 nan 8.360 nan 0.000 0.402 399 T N 1.869 116.606 114.554 0.304 0.000 2.923 399 T HA 0.494 4.845 4.350 0.002 0.000 0.311 399 T C -1.035 173.859 174.700 0.323 0.000 1.183 399 T CA -0.639 61.673 62.100 0.353 0.000 1.020 399 T CB 1.110 70.251 68.868 0.455 0.000 1.165 399 T HN 0.176 nan 8.240 nan 0.000 0.482 400 L N 2.159 123.581 121.223 0.331 0.000 2.381 400 L HA 0.682 5.023 4.340 0.002 0.000 0.268 400 L C -1.108 176.015 176.870 0.421 0.000 0.997 400 L CA -0.816 54.212 54.840 0.312 0.000 0.818 400 L CB 1.918 44.069 42.059 0.152 0.000 1.310 400 L HN 0.501 nan 8.230 nan 0.000 0.416 401 L N 3.965 125.465 121.223 0.461 0.000 2.264 401 L HA 0.611 4.953 4.340 0.002 0.000 0.289 401 L C -1.169 175.868 176.870 0.278 0.000 1.044 401 L CA 0.165 55.181 54.840 0.293 0.000 0.807 401 L CB 0.554 42.790 42.059 0.295 0.000 1.192 401 L HN 0.426 nan 8.230 nan 0.000 0.425 402 L N 5.156 126.463 121.223 0.141 0.000 2.334 402 L HA 0.630 4.971 4.340 0.002 0.000 0.273 402 L C -0.145 176.870 176.870 0.243 0.000 1.013 402 L CA -0.811 54.156 54.840 0.211 0.000 0.816 402 L CB 1.852 43.994 42.059 0.138 0.000 1.278 402 L HN 0.589 nan 8.230 nan 0.000 0.431 403 R N 1.694 122.292 120.500 0.164 0.000 2.343 403 R HA 0.685 5.026 4.340 0.002 0.000 0.320 403 R C -0.807 175.552 176.300 0.097 0.000 0.956 403 R CA -0.463 55.478 56.100 -0.266 0.000 0.836 403 R CB 1.710 31.571 30.300 -0.732 0.000 1.151 403 R HN 0.772 nan 8.270 nan 0.000 0.450 404 A N 5.506 128.439 122.820 0.188 0.000 2.328 404 A HA 0.336 4.658 4.320 0.002 0.000 0.284 404 A C -0.241 177.362 177.584 0.032 0.000 1.160 404 A CA -0.639 51.521 52.037 0.206 0.000 0.818 404 A CB 0.536 19.610 19.000 0.124 0.000 1.087 404 A HN 0.569 nan 8.150 nan 0.000 0.504 405 L N 2.446 123.712 121.223 0.071 0.000 2.464 405 L HA 0.279 4.620 4.340 0.002 0.000 0.264 405 L C -1.993 174.882 176.870 0.009 0.000 1.199 405 L CA -1.365 53.518 54.840 0.072 0.000 0.818 405 L CB -0.002 42.136 42.059 0.132 0.000 1.102 405 L HN 0.430 nan 8.230 nan 0.000 0.473 406 P HA 0.136 nan 4.420 nan 0.000 0.269 406 P C -0.857 176.263 177.300 -0.301 0.000 1.209 406 P CA -0.208 62.802 63.100 -0.150 0.000 0.776 406 P CB 0.618 32.263 31.700 -0.090 0.000 0.876 407 L N 2.427 123.410 121.223 -0.400 0.000 2.381 407 L HA 0.344 4.685 4.340 0.002 0.000 0.274 407 L C -0.218 176.483 176.870 -0.282 0.000 0.988 407 L CA -0.701 53.819 54.840 -0.534 0.000 0.824 407 L CB 1.519 43.102 42.059 -0.793 0.000 1.263 407 L HN 0.301 nan 8.230 nan 0.000 0.410 408 Q N 3.452 123.129 119.800 -0.205 0.000 2.315 408 Q HA 0.128 4.469 4.340 0.002 0.000 0.289 408 Q C -1.033 174.897 176.000 -0.116 0.000 1.044 408 Q CA 0.417 56.145 55.803 -0.124 0.000 0.920 408 Q CB 0.620 29.307 28.738 -0.084 0.000 1.214 408 Q HN 0.733 nan 8.270 nan 0.000 0.392 409 Q N 1.314 121.063 119.800 -0.086 0.000 2.301 409 Q HA 0.616 4.958 4.340 0.002 0.000 0.267 409 Q C -0.620 175.351 176.000 -0.048 0.000 1.035 409 Q CA -0.696 55.065 55.803 -0.070 0.000 0.856 409 Q CB 1.887 30.587 28.738 -0.063 0.000 1.337 409 Q HN 0.834 nan 8.270 nan 0.000 0.450 410 A N 0.000 122.796 122.820 -0.039 0.000 2.254 410 A HA 0.000 4.321 4.320 0.002 0.000 0.244 410 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 410 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 410 A HN 0.000 nan 8.150 nan 0.000 0.486