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 3ds8_1_A DATA FIRST_RESID 2 DATA SEQUENCE DQIPIILIHG SGGNASSLDK XADQLXNEYR SSNEALTXTV NSEGKIKFEG DATA SEQUENCE KLTKDAKRPI IKFGFEQNQA TPDDWSKWLK IAXEDLKSRY GFTQXDGVGH DATA SEQUENCE SNGGLALTYY AEDYAGDKTV PTLRKLVAIG SPFNDLDPND NGXDLSFKKL DATA SEQUENCE PNSTPQXDYF IKNQTEVSPD LEVLAIAGEL SEDNPTDGIV PTISSLATRL DATA SEQUENCE FXPGSAKAYI EDIQVGEDAV HQTLHETPKS IEKTYWFLEK FKTDETVIQL DATA SEQUENCE DYK 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.363 176.300 0.106 0.000 2.045 2 D CA 0.000 54.062 54.000 0.103 0.000 0.868 2 D CB 0.000 40.836 40.800 0.059 0.000 0.688 3 Q N 1.039 120.938 119.800 0.164 0.000 2.349 3 Q HA 0.242 4.582 4.340 0.001 0.000 0.287 3 Q C 0.129 176.144 176.000 0.025 0.000 1.044 3 Q CA 0.767 56.640 55.803 0.116 0.000 0.918 3 Q CB 1.254 30.128 28.738 0.226 0.000 1.242 3 Q HN 0.225 nan 8.270 nan 0.000 0.405 4 I N 5.482 125.995 120.570 -0.096 0.000 2.390 4 I HA 0.290 4.460 4.170 0.001 0.000 0.283 4 I C -2.098 173.845 176.117 -0.289 0.000 1.016 4 I CA -2.380 58.815 61.300 -0.176 0.000 1.151 4 I CB 1.194 39.131 38.000 -0.105 0.000 1.293 4 I HN 0.396 nan 8.210 nan 0.000 0.458 5 P HA 0.287 nan 4.420 nan 0.000 0.274 5 P C -0.635 176.513 177.300 -0.253 0.000 1.246 5 P CA -0.142 62.676 63.100 -0.469 0.000 0.795 5 P CB 1.359 32.605 31.700 -0.757 0.000 1.006 6 I N 1.722 122.186 120.570 -0.176 0.000 2.411 6 I HA 0.355 4.525 4.170 0.001 0.000 0.284 6 I C 0.494 176.565 176.117 -0.076 0.000 1.012 6 I CA -0.825 60.416 61.300 -0.100 0.000 1.119 6 I CB 1.392 39.358 38.000 -0.057 0.000 1.261 6 I HN 0.235 nan 8.210 nan 0.000 0.448 7 I N 7.338 127.860 120.570 -0.080 0.000 2.371 7 I HA 0.324 4.494 4.170 0.001 0.000 0.290 7 I C -0.795 175.307 176.117 -0.024 0.000 1.028 7 I CA -0.282 60.977 61.300 -0.068 0.000 1.345 7 I CB 0.568 38.478 38.000 -0.150 0.000 1.407 7 I HN 0.472 nan 8.210 nan 0.000 0.501 8 L N 8.690 129.926 121.223 0.022 0.000 2.287 8 L HA 0.534 4.875 4.340 0.001 0.000 0.287 8 L C -0.658 176.260 176.870 0.080 0.000 1.022 8 L CA -0.513 54.364 54.840 0.060 0.000 0.814 8 L CB 1.333 43.441 42.059 0.082 0.000 1.217 8 L HN 0.506 nan 8.230 nan 0.000 0.420 9 I N 2.252 122.866 120.570 0.073 0.000 2.436 9 I HA 0.259 4.429 4.170 0.001 0.000 0.289 9 I C -0.071 176.099 176.117 0.087 0.000 1.010 9 I CA -0.855 60.471 61.300 0.043 0.000 1.098 9 I CB 1.758 39.771 38.000 0.021 0.000 1.266 9 I HN 0.662 nan 8.210 nan 0.000 0.434 10 H N 3.911 123.080 119.070 0.165 0.000 2.660 10 H HA 0.578 5.134 4.556 0.001 0.000 0.374 10 H C 0.480 175.982 175.328 0.291 0.000 1.291 10 H CA -0.423 55.731 56.048 0.177 0.000 1.437 10 H CB 0.309 30.154 29.762 0.139 0.000 1.509 10 H HN 0.605 nan 8.280 nan 0.000 0.614 11 G N -0.529 108.490 108.800 0.364 0.000 2.557 11 G HA2 0.345 4.306 3.960 0.001 0.000 0.292 11 G HA3 0.345 4.306 3.960 0.001 0.000 0.292 11 G C -0.404 174.808 174.900 0.520 0.000 1.237 11 G CA -0.457 44.780 45.100 0.228 0.000 0.978 11 G HN 0.980 nan 8.290 nan 0.000 0.498 12 S N -1.346 114.524 115.700 0.284 0.000 2.549 12 S HA 0.416 4.887 4.470 0.001 0.000 0.286 12 S C 1.419 176.168 174.600 0.248 0.000 1.314 12 S CA 0.682 59.054 58.200 0.287 0.000 1.062 12 S CB 0.801 64.022 63.200 0.035 0.000 0.865 12 S HN 2.459 nan 8.310 nan 0.000 0.498 13 G N 2.319 111.275 108.800 0.261 0.000 2.205 13 G HA2 -0.136 3.824 3.960 0.001 0.000 0.261 13 G HA3 -0.136 3.824 3.960 0.001 0.000 0.261 13 G C 0.580 175.539 174.900 0.098 0.000 0.980 13 G CA 0.187 45.382 45.100 0.158 0.000 0.632 13 G HN 1.407 nan 8.290 nan 0.000 0.533 14 G N -0.023 108.842 108.800 0.107 0.000 2.532 14 G HA2 0.711 4.671 3.960 0.001 0.000 0.291 14 G HA3 0.711 4.671 3.960 0.001 0.000 0.291 14 G C -0.095 174.420 174.900 -0.642 0.000 1.349 14 G CA 0.432 45.473 45.100 -0.099 0.000 1.038 14 G HN 1.382 nan 8.290 nan 0.000 0.518 15 N N -3.935 114.387 118.700 -0.631 0.000 3.364 15 N HA 0.450 5.191 4.740 0.001 0.000 0.294 15 N C 0.601 175.998 175.510 -0.188 0.000 1.562 15 N CA 0.009 52.727 53.050 -0.553 0.000 0.862 15 N CB 0.810 39.154 38.487 -0.240 0.000 1.691 15 N HN 0.639 nan 8.380 nan 0.000 0.572 16 A N -0.635 122.126 122.820 -0.097 0.000 2.216 16 A HA 0.065 4.386 4.320 0.001 0.000 0.214 16 A C 1.118 178.710 177.584 0.014 0.000 1.160 16 A CA 1.298 53.327 52.037 -0.015 0.000 0.725 16 A CB -0.910 18.032 19.000 -0.096 0.000 0.784 16 A HN 0.556 nan 8.150 nan 0.000 0.472 17 S N -0.913 114.790 115.700 0.005 0.000 2.540 17 S HA 0.056 4.527 4.470 0.001 0.000 0.218 17 S C 1.800 176.442 174.600 0.068 0.000 0.977 17 S CA 0.490 58.707 58.200 0.029 0.000 0.918 17 S CB 0.156 63.362 63.200 0.010 0.000 0.806 17 S HN 0.582 nan 8.310 nan 0.000 0.496 18 S N 1.779 117.536 115.700 0.095 0.000 2.399 18 S HA 0.040 4.511 4.470 0.001 0.000 0.231 18 S C 0.964 175.706 174.600 0.237 0.000 1.022 18 S CA 0.951 59.249 58.200 0.163 0.000 0.983 18 S CB -0.099 63.207 63.200 0.177 0.000 0.803 18 S HN 0.291 nan 8.310 nan 0.000 0.480 19 L N 1.444 122.785 121.223 0.197 0.000 2.848 19 L HA 0.271 4.611 4.340 0.001 0.000 0.240 19 L C 0.848 177.789 176.870 0.118 0.000 1.232 19 L CA 0.257 55.221 54.840 0.206 0.000 1.031 19 L CB 0.036 42.207 42.059 0.185 0.000 1.338 19 L HN -0.033 nan 8.230 nan 0.000 0.509 20 D N 0.010 120.464 120.400 0.090 0.000 2.218 20 D HA -0.135 4.506 4.640 0.001 0.000 0.204 20 D C 1.402 177.726 176.300 0.039 0.000 0.976 20 D CA 0.731 54.764 54.000 0.056 0.000 0.853 20 D CB 0.266 41.090 40.800 0.040 0.000 0.939 20 D HN 0.314 nan 8.370 nan 0.000 0.481 24 D N 0.762 121.194 120.400 0.054 0.000 2.117 24 D HA -0.129 4.511 4.640 0.001 0.000 0.197 24 D C 1.950 178.278 176.300 0.046 0.000 0.987 24 D CA 1.668 55.691 54.000 0.039 0.000 0.829 24 D CB -0.173 40.638 40.800 0.019 0.000 0.961 24 D HN 0.664 nan 8.370 nan 0.000 0.460 25 Q N -0.134 119.705 119.800 0.065 0.000 2.084 25 Q HA -0.050 4.290 4.340 0.001 0.000 0.202 25 Q C 1.071 177.199 176.000 0.214 0.000 0.978 25 Q CA 0.497 56.348 55.803 0.081 0.000 0.844 25 Q CB 0.058 28.863 28.738 0.111 0.000 0.898 25 Q HN 0.294 nan 8.270 nan 0.000 0.426 29 E N -0.343 119.821 120.200 -0.060 0.000 2.192 29 E HA 0.206 4.556 4.350 0.001 0.000 0.196 29 E C 0.862 177.345 176.600 -0.195 0.000 0.922 29 E CA 0.210 56.509 56.400 -0.170 0.000 0.924 29 E CB 0.187 29.713 29.700 -0.291 0.000 0.911 29 E HN 0.125 nan 8.360 nan 0.000 0.478 30 Y N 1.036 121.267 120.300 -0.115 0.000 2.242 30 Y HA 0.005 4.555 4.550 0.001 0.000 0.291 30 Y C 0.674 176.557 175.900 -0.028 0.000 1.137 30 Y CA 0.924 58.931 58.100 -0.155 0.000 1.181 30 Y CB -0.054 38.243 38.460 -0.272 0.000 0.989 30 Y HN -0.074 nan 8.280 nan 0.000 0.527 31 R N -0.089 120.506 120.500 0.158 0.000 3.422 31 R HA -0.194 4.146 4.340 0.001 0.000 0.267 31 R C 0.920 177.297 176.300 0.129 0.000 1.074 31 R CA 0.527 56.691 56.100 0.108 0.000 0.718 31 R CB -2.311 28.026 30.300 0.062 0.000 1.157 31 R HN 0.479 nan 8.270 nan 0.000 0.440 32 S N -2.469 113.338 115.700 0.178 0.000 2.503 32 S HA 0.125 4.595 4.470 0.001 0.000 0.217 32 S C 0.678 175.328 174.600 0.083 0.000 0.999 32 S CA -0.103 58.188 58.200 0.152 0.000 0.914 32 S CB 0.783 64.124 63.200 0.234 0.000 0.782 32 S HN 0.199 nan 8.310 nan 0.000 0.520 33 S N 2.860 118.608 115.700 0.080 0.000 2.513 33 S HA 0.527 4.997 4.470 0.001 0.000 0.299 33 S C 0.220 174.844 174.600 0.041 0.000 1.087 33 S CA -0.779 57.446 58.200 0.042 0.000 1.012 33 S CB 1.580 64.800 63.200 0.034 0.000 1.044 33 S HN 0.605 nan 8.310 nan 0.000 0.485 34 N N 0.915 119.630 118.700 0.025 0.000 2.159 34 N HA 0.139 4.880 4.740 0.001 0.000 0.217 34 N C -0.385 175.137 175.510 0.020 0.000 1.223 34 N CA -0.140 52.925 53.050 0.025 0.000 0.896 34 N CB 0.541 39.043 38.487 0.025 0.000 1.064 34 N HN 0.613 nan 8.380 nan 0.000 0.518 35 E N -0.519 119.688 120.200 0.013 0.000 2.390 35 E HA 0.759 5.109 4.350 0.001 0.000 0.277 35 E C -1.637 174.966 176.600 0.006 0.000 0.939 35 E CA -1.149 55.258 56.400 0.012 0.000 0.769 35 E CB 2.452 32.157 29.700 0.009 0.000 1.251 35 E HN 0.212 nan 8.360 nan 0.000 0.450 36 A N 1.760 124.589 122.820 0.015 0.000 2.539 36 A HA 0.815 5.135 4.320 0.001 0.000 0.296 36 A C -1.757 175.847 177.584 0.034 0.000 1.073 36 A CA -0.620 51.427 52.037 0.017 0.000 0.700 36 A CB 1.397 20.410 19.000 0.022 0.000 1.296 36 A HN 0.510 nan 8.150 nan 0.000 0.405 37 L N 0.779 122.028 121.223 0.044 0.000 2.401 37 L HA 0.773 5.114 4.340 0.001 0.000 0.266 37 L C -0.328 176.573 176.870 0.052 0.000 0.991 37 L CA -0.227 54.662 54.840 0.081 0.000 0.818 37 L CB 2.410 44.553 42.059 0.139 0.000 1.321 37 L HN 0.813 nan 8.230 nan 0.000 0.413 41 V N 1.239 120.840 119.914 -0.522 0.000 2.925 41 V HA 0.873 4.994 4.120 0.001 0.000 0.311 41 V C -1.667 174.299 176.094 -0.214 0.000 1.104 41 V CA -0.685 61.454 62.300 -0.268 0.000 0.954 41 V CB 2.117 33.896 31.823 -0.074 0.000 1.022 41 V HN 1.194 nan 8.190 nan 0.000 0.427 42 N N 2.429 120.984 118.700 -0.242 0.000 2.352 42 N HA 0.285 5.026 4.740 0.001 0.000 0.291 42 N C 0.762 175.997 175.510 -0.458 0.000 1.040 42 N CA 0.238 53.106 53.050 -0.303 0.000 0.864 42 N CB 2.356 40.727 38.487 -0.192 0.000 1.440 42 N HN 0.767 nan 8.380 nan 0.000 0.483 43 S N 2.396 117.614 115.700 -0.803 0.000 2.465 43 S HA -0.128 4.343 4.470 0.001 0.000 0.241 43 S C 0.982 175.391 174.600 -0.318 0.000 1.000 43 S CA 1.009 58.702 58.200 -0.844 0.000 0.964 43 S CB -0.249 62.357 63.200 -0.990 0.000 0.763 43 S HN 0.714 nan 8.310 nan 0.000 0.512 44 E N 1.135 121.199 120.200 -0.227 0.000 2.204 44 E HA 0.125 4.476 4.350 0.001 0.000 0.195 44 E C 1.220 177.767 176.600 -0.087 0.000 0.990 44 E CA 0.556 56.888 56.400 -0.113 0.000 0.821 44 E CB -0.323 29.323 29.700 -0.089 0.000 0.750 44 E HN 0.782 nan 8.360 nan 0.000 0.477 45 G N 0.904 109.636 108.800 -0.113 0.000 2.192 45 G HA2 -0.128 3.833 3.960 0.001 0.000 0.152 45 G HA3 -0.128 3.833 3.960 0.001 0.000 0.152 45 G C -0.493 174.373 174.900 -0.057 0.000 1.057 45 G CA -0.665 44.394 45.100 -0.069 0.000 0.748 45 G HN -0.010 nan 8.290 nan 0.000 0.488 46 K N 0.298 120.647 120.400 -0.084 0.000 2.324 46 K HA 0.757 5.078 4.320 0.001 0.000 0.253 46 K C -0.675 175.874 176.600 -0.084 0.000 0.932 46 K CA -0.998 55.250 56.287 -0.066 0.000 0.799 46 K CB 2.278 34.736 32.500 -0.070 0.000 1.154 46 K HN 0.041 nan 8.250 nan 0.000 0.425 47 I N 2.413 122.951 120.570 -0.053 0.000 2.465 47 I HA 0.354 4.525 4.170 0.001 0.000 0.291 47 I C -0.471 175.606 176.117 -0.066 0.000 1.014 47 I CA -0.654 60.589 61.300 -0.094 0.000 1.093 47 I CB 1.738 39.715 38.000 -0.040 0.000 1.267 47 I HN 0.595 nan 8.210 nan 0.000 0.431 48 K N 6.026 126.327 120.400 -0.164 0.000 2.443 48 K HA 0.619 4.940 4.320 0.001 0.000 0.252 48 K C -1.876 174.644 176.600 -0.134 0.000 0.933 48 K CA -0.402 55.849 56.287 -0.059 0.000 0.792 48 K CB 1.828 34.280 32.500 -0.081 0.000 1.185 48 K HN 0.301 nan 8.250 nan 0.000 0.425 49 F N 2.143 122.073 119.950 -0.033 0.000 2.469 49 F HA 0.356 4.884 4.527 0.001 0.000 0.332 49 F C -0.052 175.746 175.800 -0.003 0.000 1.103 49 F CA -0.717 57.282 58.000 -0.002 0.000 0.979 49 F CB 2.017 41.044 39.000 0.045 0.000 1.137 49 F HN 0.374 nan 8.300 nan 0.000 0.463 50 E N 1.988 122.292 120.200 0.173 0.000 2.216 50 E HA 0.619 4.970 4.350 0.001 0.000 0.260 50 E C -0.103 176.568 176.600 0.119 0.000 0.880 50 E CA -0.725 55.740 56.400 0.109 0.000 0.765 50 E CB 1.995 31.720 29.700 0.043 0.000 1.174 50 E HN 0.896 nan 8.360 nan 0.000 0.417 51 G N 2.231 111.100 108.800 0.114 0.000 2.479 51 G HA2 0.019 3.980 3.960 0.001 0.000 0.686 51 G HA3 0.019 3.980 3.960 0.001 0.000 0.686 51 G C -1.433 173.555 174.900 0.147 0.000 1.295 51 G CA -0.917 44.248 45.100 0.108 0.000 0.922 51 G HN 0.406 nan 8.290 nan 0.000 0.582 52 K N -0.506 119.975 120.400 0.134 0.000 2.535 52 K HA 0.713 5.034 4.320 0.001 0.000 0.251 52 K C -0.604 176.082 176.600 0.142 0.000 0.942 52 K CA -0.788 55.609 56.287 0.183 0.000 0.798 52 K CB 1.302 33.875 32.500 0.121 0.000 1.267 52 K HN 0.668 nan 8.250 nan 0.000 0.434 53 L N 3.646 124.952 121.223 0.138 0.000 2.312 53 L HA 0.491 4.832 4.340 0.001 0.000 0.281 53 L C 0.665 177.586 176.870 0.085 0.000 1.070 53 L CA -0.772 54.064 54.840 -0.006 0.000 0.805 53 L CB 1.518 43.403 42.059 -0.289 0.000 1.174 53 L HN 0.893 nan 8.230 nan 0.000 0.434 54 T N -1.554 113.036 114.554 0.060 0.000 2.897 54 T HA 0.243 4.594 4.350 0.001 0.000 0.278 54 T C 0.973 175.712 174.700 0.065 0.000 0.981 54 T CA -0.782 61.359 62.100 0.068 0.000 0.973 54 T CB 1.204 70.100 68.868 0.048 0.000 1.092 54 T HN 0.740 nan 8.240 nan 0.000 0.543 55 K N -0.006 120.430 120.400 0.059 0.000 2.280 55 K HA -0.085 4.235 4.320 0.001 0.000 0.202 55 K C 0.620 177.247 176.600 0.045 0.000 1.047 55 K CA 1.326 57.645 56.287 0.053 0.000 0.942 55 K CB -0.203 32.322 32.500 0.041 0.000 0.739 55 K HN 0.480 nan 8.250 nan 0.000 0.457 56 D N 1.489 121.912 120.400 0.038 0.000 2.325 56 D HA 0.109 4.750 4.640 0.001 0.000 0.225 56 D C -0.086 176.232 176.300 0.030 0.000 1.096 56 D CA 0.134 54.153 54.000 0.031 0.000 0.844 56 D CB 0.376 41.191 40.800 0.026 0.000 0.925 56 D HN 0.351 nan 8.370 nan 0.000 0.513 57 A N 1.302 124.143 122.820 0.035 0.000 2.520 57 A HA 0.090 4.410 4.320 0.001 0.000 0.245 57 A C 0.488 178.084 177.584 0.019 0.000 1.072 57 A CA 0.187 52.238 52.037 0.024 0.000 0.761 57 A CB 0.273 19.286 19.000 0.022 0.000 1.004 57 A HN 0.030 nan 8.150 nan 0.000 0.499 58 K N 2.563 122.967 120.400 0.007 0.000 2.394 58 K HA 0.327 4.647 4.320 0.001 0.000 0.260 58 K C -0.272 176.317 176.600 -0.018 0.000 0.967 58 K CA -0.757 55.529 56.287 -0.000 0.000 0.855 58 K CB 0.465 32.971 32.500 0.010 0.000 1.101 58 K HN 0.692 nan 8.250 nan 0.000 0.433 59 R N 1.769 122.243 120.500 -0.043 0.000 3.158 59 R HA -0.114 4.227 4.340 0.001 0.000 0.244 59 R C -2.443 173.808 176.300 -0.081 0.000 0.900 59 R CA 0.319 56.375 56.100 -0.073 0.000 0.618 59 R CB -2.023 28.248 30.300 -0.049 0.000 1.061 59 R HN 0.637 nan 8.270 nan 0.000 0.471 60 P HA 0.082 nan 4.420 nan 0.000 0.268 60 P C 0.609 177.843 177.300 -0.111 0.000 1.204 60 P CA 0.124 63.164 63.100 -0.100 0.000 0.768 60 P CB 0.639 32.268 31.700 -0.118 0.000 0.842 61 I N 4.019 124.557 120.570 -0.054 0.000 2.365 61 I HA 0.216 4.386 4.170 0.001 0.000 0.291 61 I C 0.591 176.696 176.117 -0.019 0.000 1.004 61 I CA -0.632 60.648 61.300 -0.033 0.000 1.311 61 I CB 0.738 38.739 38.000 0.003 0.000 1.401 61 I HN 0.098 nan 8.210 nan 0.000 0.491 62 I N 6.827 127.388 120.570 -0.015 0.000 2.337 62 I HA 0.238 4.408 4.170 0.001 0.000 0.285 62 I C 0.062 176.212 176.117 0.056 0.000 1.041 62 I CA -0.656 60.661 61.300 0.029 0.000 1.199 62 I CB 0.542 38.566 38.000 0.040 0.000 1.370 62 I HN 0.474 nan 8.210 nan 0.000 0.470 63 K N 6.063 126.491 120.400 0.045 0.000 2.310 63 K HA 0.294 4.614 4.320 0.001 0.000 0.290 63 K C -0.691 175.926 176.600 0.029 0.000 1.077 63 K CA -0.137 56.178 56.287 0.048 0.000 0.922 63 K CB 0.775 33.290 32.500 0.024 0.000 1.057 63 K HN 0.279 nan 8.250 nan 0.000 0.479 64 F N 1.204 121.091 119.950 -0.106 0.000 2.450 64 F HA 0.504 5.032 4.527 0.001 0.000 0.332 64 F C 0.425 176.107 175.800 -0.196 0.000 1.093 64 F CA -0.194 57.673 58.000 -0.222 0.000 1.003 64 F CB 1.630 40.440 39.000 -0.317 0.000 1.151 64 F HN 0.506 nan 8.300 nan 0.000 0.474 65 G N 4.668 113.018 108.800 -0.750 0.000 2.643 65 G HA2 0.528 4.489 3.960 0.001 0.000 0.305 65 G HA3 0.528 4.489 3.960 0.001 0.000 0.305 65 G C -2.037 172.517 174.900 -0.577 0.000 1.387 65 G CA -0.489 44.406 45.100 -0.341 0.000 0.982 65 G HN 0.414 nan 8.290 nan 0.000 0.501 66 F N 1.034 121.008 119.950 0.040 0.000 2.391 66 F HA 0.333 4.860 4.527 0.001 0.000 0.359 66 F C 1.539 177.330 175.800 -0.015 0.000 1.122 66 F CA -0.711 57.233 58.000 -0.093 0.000 1.120 66 F CB 2.269 41.039 39.000 -0.383 0.000 1.142 66 F HN 0.731 nan 8.300 nan 0.000 0.483 67 E N 1.733 121.976 120.200 0.071 0.000 2.118 67 E HA -0.214 4.136 4.350 0.001 0.000 0.195 67 E C 0.383 177.062 176.600 0.131 0.000 0.992 67 E CA 1.145 57.566 56.400 0.036 0.000 0.804 67 E CB 0.159 29.831 29.700 -0.046 0.000 0.741 67 E HN 0.600 nan 8.360 nan 0.000 0.458 68 Q N 1.220 121.146 119.800 0.209 0.000 2.844 68 Q HA 0.044 4.385 4.340 0.001 0.000 0.235 68 Q C -0.209 176.141 176.000 0.584 0.000 1.336 68 Q CA -0.177 55.824 55.803 0.329 0.000 1.026 68 Q CB 0.344 29.276 28.738 0.322 0.000 1.513 68 Q HN 0.293 nan 8.270 nan 0.000 0.577 69 N N 0.145 119.126 118.700 0.468 0.000 2.383 69 N HA -0.084 4.656 4.740 0.001 0.000 0.192 69 N C 0.137 176.003 175.510 0.593 0.000 1.141 69 N CA 0.273 53.711 53.050 0.646 0.000 0.851 69 N CB 0.590 39.295 38.487 0.363 0.000 0.976 69 N HN 0.289 nan 8.380 nan 0.000 0.465 70 Q N -0.405 119.622 119.800 0.378 0.000 2.139 70 Q HA 0.372 4.713 4.340 0.001 0.000 0.219 70 Q C -0.028 175.979 176.000 0.011 0.000 0.805 70 Q CA -0.304 55.590 55.803 0.151 0.000 1.024 70 Q CB 1.290 30.087 28.738 0.098 0.000 1.163 70 Q HN 0.409 nan 8.270 nan 0.000 0.485 71 A N 1.515 124.382 122.820 0.078 0.000 2.280 71 A HA 0.413 4.734 4.320 0.001 0.000 0.268 71 A C 0.715 177.937 177.584 -0.604 0.000 1.111 71 A CA -0.083 51.882 52.037 -0.120 0.000 0.814 71 A CB 0.127 19.258 19.000 0.219 0.000 1.093 71 A HN 0.242 nan 8.150 nan 0.000 0.498 72 T N -1.329 112.917 114.554 -0.514 0.000 2.898 72 T HA 0.348 4.698 4.350 0.001 0.000 0.301 72 T C -1.724 172.517 174.700 -0.765 0.000 1.049 72 T CA -0.909 60.853 62.100 -0.564 0.000 1.095 72 T CB 0.750 69.371 68.868 -0.412 0.000 0.976 72 T HN 0.418 nan 8.240 nan 0.000 0.539 73 P HA -0.092 nan 4.420 nan 0.000 0.218 73 P C 1.115 178.147 177.300 -0.447 0.000 1.149 73 P CA 1.119 63.942 63.100 -0.462 0.000 0.817 73 P CB 0.009 31.635 31.700 -0.124 0.000 0.785 74 D N -0.344 119.599 120.400 -0.760 0.000 2.183 74 D HA -0.160 4.481 4.640 0.001 0.000 0.203 74 D C 1.313 177.219 176.300 -0.656 0.000 0.969 74 D CA 0.906 54.288 54.000 -1.030 0.000 0.842 74 D CB -1.036 38.928 40.800 -1.393 0.000 0.957 74 D HN 0.043 nan 8.370 nan 0.000 0.484 75 D N 0.088 120.081 120.400 -0.677 0.000 2.117 75 D HA -0.121 4.520 4.640 0.001 0.000 0.197 75 D C 1.781 177.405 176.300 -1.126 0.000 0.987 75 D CA 0.677 54.103 54.000 -0.956 0.000 0.829 75 D CB -0.448 39.735 40.800 -1.028 0.000 0.961 75 D HN 0.273 nan 8.370 nan 0.000 0.460 76 W N 1.377 122.090 121.300 -0.979 0.000 2.335 76 W HA -0.120 4.541 4.660 0.001 0.000 0.311 76 W C 2.832 179.210 176.519 -0.235 0.000 1.213 76 W CA 0.809 57.667 57.345 -0.812 0.000 1.274 76 W CB -1.391 27.479 29.460 -0.983 0.000 1.148 76 W HN -0.055 nan 8.180 nan 0.000 0.498 77 S N -0.013 115.727 115.700 0.066 0.000 2.370 77 S HA -0.211 4.260 4.470 0.001 0.000 0.226 77 S C 1.915 176.692 174.600 0.295 0.000 1.033 77 S CA 1.881 60.240 58.200 0.265 0.000 1.011 77 S CB -0.231 63.125 63.200 0.259 0.000 0.852 77 S HN 0.246 nan 8.310 nan 0.000 0.457 78 K N -0.297 120.145 120.400 0.069 0.000 2.057 78 K HA -0.109 4.211 4.320 0.001 0.000 0.207 78 K C 1.977 178.720 176.600 0.239 0.000 1.049 78 K CA 1.538 57.888 56.287 0.105 0.000 0.931 78 K CB -0.266 32.190 32.500 -0.073 0.000 0.714 78 K HN 0.501 nan 8.250 nan 0.000 0.440 79 W N 0.977 122.429 121.300 0.254 0.000 2.388 79 W HA -0.069 4.592 4.660 0.001 0.000 0.294 79 W C 1.990 178.696 176.519 0.311 0.000 1.212 79 W CA 0.043 57.567 57.345 0.298 0.000 1.271 79 W CB -1.134 28.572 29.460 0.409 0.000 1.126 79 W HN 0.085 nan 8.180 nan 0.000 0.535 80 L N 1.842 123.394 121.223 0.547 0.000 2.012 80 L HA -0.212 4.128 4.340 0.001 0.000 0.210 80 L C 2.549 179.531 176.870 0.187 0.000 1.073 80 L CA 2.507 57.472 54.840 0.209 0.000 0.748 80 L CB -1.158 40.959 42.059 0.097 0.000 0.891 80 L HN -0.101 nan 8.230 nan 0.000 0.431 81 K N 0.068 120.607 120.400 0.231 0.000 2.044 81 K HA -0.198 4.123 4.320 0.001 0.000 0.210 81 K C 1.922 178.552 176.600 0.050 0.000 1.049 81 K CA 2.346 58.651 56.287 0.029 0.000 0.927 81 K CB -0.593 31.619 32.500 -0.479 0.000 0.713 81 K HN 0.491 nan 8.250 nan 0.000 0.443 82 I N 0.982 121.625 120.570 0.122 0.000 2.226 82 I HA -0.200 3.970 4.170 0.001 0.000 0.245 82 I C 1.496 177.693 176.117 0.133 0.000 1.100 82 I CA 0.616 61.993 61.300 0.129 0.000 1.374 82 I CB -0.581 37.528 38.000 0.182 0.000 1.057 82 I HN 0.319 nan 8.210 nan 0.000 0.413 86 D N 1.360 121.866 120.400 0.177 0.000 2.123 86 D HA -0.077 4.564 4.640 0.001 0.000 0.200 86 D C 1.923 178.429 176.300 0.343 0.000 0.976 86 D CA 0.734 54.886 54.000 0.254 0.000 0.831 86 D CB 0.060 41.069 40.800 0.349 0.000 0.974 86 D HN 0.020 nan 8.370 nan 0.000 0.469 87 L N 1.318 122.771 121.223 0.384 0.000 2.012 87 L HA -0.161 4.179 4.340 0.001 0.000 0.210 87 L C 2.080 179.144 176.870 0.322 0.000 1.073 87 L CA 1.845 56.972 54.840 0.478 0.000 0.748 87 L CB -0.378 41.950 42.059 0.447 0.000 0.891 87 L HN -0.129 nan 8.230 nan 0.000 0.431 88 K N -1.542 118.999 120.400 0.236 0.000 2.097 88 K HA -0.159 4.162 4.320 0.001 0.000 0.205 88 K C 2.361 178.984 176.600 0.038 0.000 1.050 88 K CA 1.298 57.671 56.287 0.143 0.000 0.938 88 K CB -0.231 32.360 32.500 0.151 0.000 0.718 88 K HN 0.368 nan 8.250 nan 0.000 0.442 89 S N 0.570 116.296 115.700 0.044 0.000 2.359 89 S HA -0.196 4.274 4.470 0.001 0.000 0.224 89 S C 2.067 176.600 174.600 -0.111 0.000 1.035 89 S CA 1.528 59.717 58.200 -0.018 0.000 1.018 89 S CB -0.249 62.953 63.200 0.003 0.000 0.876 89 S HN 0.406 nan 8.310 nan 0.000 0.448 90 R N -1.470 118.928 120.500 -0.171 0.000 2.066 90 R HA -0.057 4.284 4.340 0.001 0.000 0.232 90 R C 1.356 177.304 176.300 -0.587 0.000 1.131 90 R CA 1.846 57.673 56.100 -0.455 0.000 0.955 90 R CB -0.207 29.684 30.300 -0.682 0.000 0.851 90 R HN 0.548 nan 8.270 nan 0.000 0.432 91 Y N -2.063 118.072 120.300 -0.275 0.000 2.430 91 Y HA 0.342 4.893 4.550 0.001 0.000 0.254 91 Y C 1.304 176.847 175.900 -0.593 0.000 1.088 91 Y CA 0.287 58.069 58.100 -0.530 0.000 1.267 91 Y CB 1.317 39.183 38.460 -0.990 0.000 1.204 91 Y HN 0.362 nan 8.280 nan 0.000 0.515 92 G N 0.060 108.709 108.800 -0.252 0.000 2.179 92 G HA2 -0.301 3.660 3.960 0.001 0.000 0.260 92 G HA3 -0.301 3.660 3.960 0.001 0.000 0.260 92 G C -0.124 174.758 174.900 -0.030 0.000 0.977 92 G CA -0.298 44.728 45.100 -0.124 0.000 0.641 92 G HN 0.106 nan 8.290 nan 0.000 0.533 93 F N 1.897 121.923 119.950 0.126 0.000 2.590 93 F HA 0.314 4.842 4.527 0.001 0.000 0.389 93 F C 2.082 177.931 175.800 0.082 0.000 1.049 93 F CA 0.855 58.910 58.000 0.092 0.000 1.199 93 F CB 0.561 39.615 39.000 0.090 0.000 1.058 93 F HN 0.153 nan 8.300 nan 0.000 0.556 94 T N -0.668 114.035 114.554 0.248 0.000 3.051 94 T HA 0.148 4.498 4.350 0.001 0.000 0.255 94 T C 0.527 175.318 174.700 0.151 0.000 1.085 94 T CA 0.311 62.510 62.100 0.164 0.000 1.109 94 T CB 0.093 69.028 68.868 0.112 0.000 0.921 94 T HN 0.593 nan 8.240 nan 0.000 0.488 98 G N -0.442 108.363 108.800 0.009 0.000 2.638 98 G HA2 0.605 4.565 3.960 0.001 0.000 0.302 98 G HA3 0.605 4.565 3.960 0.001 0.000 0.302 98 G C -1.305 173.627 174.900 0.053 0.000 1.365 98 G CA -0.552 44.547 45.100 -0.002 0.000 0.987 98 G HN 0.256 nan 8.290 nan 0.000 0.495 99 V N 0.634 120.579 119.914 0.052 0.000 2.487 99 V HA 0.852 4.973 4.120 0.001 0.000 0.298 99 V C 0.455 176.603 176.094 0.090 0.000 1.028 99 V CA -0.416 61.934 62.300 0.083 0.000 0.860 99 V CB 1.693 33.570 31.823 0.090 0.000 0.991 99 V HN 1.098 nan 8.190 nan 0.000 0.427 100 G N 1.544 110.410 108.800 0.111 0.000 2.609 100 G HA2 0.513 4.474 3.960 0.001 0.000 0.308 100 G HA3 0.513 4.474 3.960 0.001 0.000 0.308 100 G C -1.389 173.609 174.900 0.163 0.000 1.369 100 G CA -0.567 44.611 45.100 0.131 0.000 0.958 100 G HN 0.766 nan 8.290 nan 0.000 0.499 101 H N 2.371 121.459 119.070 0.030 0.000 2.690 101 H HA 0.530 5.087 4.556 0.001 0.000 0.314 101 H C 1.148 176.472 175.328 -0.005 0.000 1.069 101 H CA 0.999 57.022 56.048 -0.041 0.000 1.436 101 H CB 1.037 30.657 29.762 -0.236 0.000 1.462 101 H HN 0.746 nan 8.280 nan 0.000 0.511 102 S N 3.650 119.246 115.700 -0.173 0.000 4.138 102 S HA -0.436 4.034 4.470 0.001 0.000 0.574 102 S C 1.920 176.449 174.600 -0.117 0.000 1.895 102 S CA 1.913 59.994 58.200 -0.198 0.000 4.239 102 S CB -1.403 61.565 63.200 -0.385 0.000 0.264 102 S HN 0.948 nan 8.310 nan 0.000 0.489 103 N N 1.293 119.923 118.700 -0.117 0.000 2.192 103 N HA -0.053 4.687 4.740 0.001 0.000 0.188 103 N C 1.677 177.216 175.510 0.050 0.000 1.013 103 N CA 2.407 55.357 53.050 -0.165 0.000 0.863 103 N CB -1.034 37.179 38.487 -0.456 0.000 0.990 103 N HN 0.623 nan 8.380 nan 0.000 0.430 104 G N -0.899 108.055 108.800 0.257 0.000 2.422 104 G HA2 -0.172 3.788 3.960 0.001 0.000 0.218 104 G HA3 -0.172 3.788 3.960 0.001 0.000 0.218 104 G C 1.511 176.529 174.900 0.196 0.000 1.146 104 G CA 0.860 46.162 45.100 0.338 0.000 0.769 104 G HN 0.450 nan 8.290 nan 0.000 0.547 105 G N 0.820 109.684 108.800 0.106 0.000 2.432 105 G HA2 -0.112 3.848 3.960 0.001 0.000 0.219 105 G HA3 -0.112 3.848 3.960 0.001 0.000 0.219 105 G C 1.786 176.729 174.900 0.071 0.000 1.135 105 G CA 0.700 45.851 45.100 0.084 0.000 0.767 105 G HN 0.433 nan 8.290 nan 0.000 0.550 106 L N 0.592 121.814 121.223 -0.002 0.000 2.056 106 L HA -0.028 4.312 4.340 0.001 0.000 0.207 106 L C 3.402 180.458 176.870 0.311 0.000 1.078 106 L CA 0.973 55.871 54.840 0.097 0.000 0.749 106 L CB -0.518 41.582 42.059 0.069 0.000 0.901 106 L HN 0.284 nan 8.230 nan 0.000 0.433 107 A N 0.428 123.420 122.820 0.287 0.000 1.908 107 A HA -0.179 4.141 4.320 0.001 0.000 0.218 107 A C 2.276 180.073 177.584 0.355 0.000 1.181 107 A CA 1.529 53.780 52.037 0.357 0.000 0.627 107 A CB -0.760 18.485 19.000 0.408 0.000 0.818 107 A HN 0.365 nan 8.150 nan 0.000 0.445 108 L N -0.778 120.598 121.223 0.255 0.000 2.083 108 L HA -0.159 4.181 4.340 0.001 0.000 0.209 108 L C 2.740 179.777 176.870 0.278 0.000 1.083 108 L CA 1.692 56.664 54.840 0.220 0.000 0.752 108 L CB -0.777 41.361 42.059 0.133 0.000 0.899 108 L HN 0.361 nan 8.230 nan 0.000 0.433 109 T N -1.591 113.094 114.554 0.219 0.000 2.812 109 T HA -0.169 4.182 4.350 0.001 0.000 0.264 109 T C 1.720 176.499 174.700 0.132 0.000 1.042 109 T CA 1.141 63.293 62.100 0.087 0.000 1.140 109 T CB -0.311 68.472 68.868 -0.141 0.000 0.870 109 T HN 0.173 nan 8.240 nan 0.000 0.445 110 Y N 0.124 120.603 120.300 0.298 0.000 2.165 110 Y HA -0.153 4.397 4.550 0.001 0.000 0.286 110 Y C 2.271 178.288 175.900 0.194 0.000 1.155 110 Y CA 1.084 59.352 58.100 0.280 0.000 1.164 110 Y CB -0.674 37.892 38.460 0.175 0.000 0.978 110 Y HN 0.272 nan 8.280 nan 0.000 0.513 111 Y N -0.090 120.398 120.300 0.313 0.000 2.181 111 Y HA -0.268 4.282 4.550 0.001 0.000 0.288 111 Y C 2.428 178.454 175.900 0.209 0.000 1.146 111 Y CA 1.363 59.655 58.100 0.320 0.000 1.164 111 Y CB -0.497 38.155 38.460 0.320 0.000 0.982 111 Y HN 0.067 nan 8.280 nan 0.000 0.515 112 A N 0.095 123.131 122.820 0.361 0.000 1.933 112 A HA -0.195 4.125 4.320 0.001 0.000 0.218 112 A C 2.049 179.692 177.584 0.098 0.000 1.175 112 A CA 1.971 54.144 52.037 0.226 0.000 0.628 112 A CB -0.588 18.533 19.000 0.202 0.000 0.814 112 A HN 0.639 nan 8.150 nan 0.000 0.444 113 E N -0.812 119.443 120.200 0.091 0.000 2.230 113 E HA -0.099 4.252 4.350 0.001 0.000 0.192 113 E C 0.793 177.361 176.600 -0.053 0.000 0.987 113 E CA 0.945 57.375 56.400 0.049 0.000 0.841 113 E CB -0.017 29.756 29.700 0.123 0.000 0.783 113 E HN 0.517 nan 8.360 nan 0.000 0.481 114 D N -0.906 119.359 120.400 -0.224 0.000 2.355 114 D HA -0.006 4.634 4.640 0.001 0.000 0.206 114 D C 0.405 176.258 176.300 -0.746 0.000 1.010 114 D CA 0.693 54.370 54.000 -0.537 0.000 0.875 114 D CB 0.362 40.644 40.800 -0.863 0.000 0.966 114 D HN 0.207 nan 8.370 nan 0.000 0.512 115 Y N -0.343 119.882 120.300 -0.125 0.000 2.675 115 Y HA 0.500 5.050 4.550 0.001 0.000 0.248 115 Y C 1.722 177.531 175.900 -0.151 0.000 1.161 115 Y CA -0.834 57.142 58.100 -0.207 0.000 1.203 115 Y CB -0.199 37.978 38.460 -0.472 0.000 1.262 115 Y HN -0.142 nan 8.280 nan 0.000 0.544 116 A N 0.531 123.353 122.820 0.004 0.000 1.948 116 A HA -0.153 4.168 4.320 0.001 0.000 0.220 116 A C 2.417 180.031 177.584 0.049 0.000 1.177 116 A CA 2.093 54.153 52.037 0.040 0.000 0.636 116 A CB -1.052 17.970 19.000 0.037 0.000 0.815 116 A HN 0.497 nan 8.150 nan 0.000 0.449 117 G N -1.410 107.417 108.800 0.044 0.000 2.985 117 G HA2 0.123 4.084 3.960 0.001 0.000 0.209 117 G HA3 0.123 4.084 3.960 0.001 0.000 0.209 117 G C 0.118 175.051 174.900 0.056 0.000 1.165 117 G CA 0.518 45.646 45.100 0.045 0.000 0.776 117 G HN 0.412 nan 8.290 nan 0.000 0.541 118 D N 0.473 120.915 120.400 0.070 0.000 2.396 118 D HA 0.232 4.872 4.640 0.001 0.000 0.225 118 D C 1.056 177.391 176.300 0.059 0.000 1.121 118 D CA -0.335 53.707 54.000 0.069 0.000 0.853 118 D CB 1.015 41.870 40.800 0.090 0.000 1.043 118 D HN 0.045 nan 8.370 nan 0.000 0.500 119 K N 1.053 121.485 120.400 0.053 0.000 2.504 119 K HA -0.056 4.265 4.320 0.001 0.000 0.195 119 K C 1.696 178.329 176.600 0.057 0.000 1.036 119 K CA 0.876 57.196 56.287 0.055 0.000 0.984 119 K CB 0.215 32.742 32.500 0.045 0.000 0.788 119 K HN 0.447 nan 8.250 nan 0.000 0.488 120 T N -2.120 112.463 114.554 0.049 0.000 3.113 120 T HA 0.051 4.401 4.350 0.001 0.000 0.256 120 T C 0.706 175.445 174.700 0.065 0.000 1.131 120 T CA -0.083 62.046 62.100 0.048 0.000 1.074 120 T CB -0.316 68.571 68.868 0.033 0.000 0.944 120 T HN -0.017 nan 8.240 nan 0.000 0.516 121 V N -2.591 117.368 119.914 0.076 0.000 3.001 121 V HA 0.778 4.899 4.120 0.001 0.000 0.314 121 V C -3.271 172.934 176.094 0.184 0.000 1.099 121 V CA -3.357 59.024 62.300 0.134 0.000 0.989 121 V CB 1.706 33.600 31.823 0.119 0.000 1.040 121 V HN -0.159 nan 8.190 nan 0.000 0.434 122 P HA 0.255 nan 4.420 nan 0.000 0.271 122 P C -0.039 177.422 177.300 0.268 0.000 1.216 122 P CA 0.212 63.456 63.100 0.239 0.000 0.776 122 P CB 0.250 32.095 31.700 0.242 0.000 0.881 123 T N 0.910 115.582 114.554 0.198 0.000 2.851 123 T HA 0.263 4.613 4.350 0.001 0.000 0.298 123 T C 0.179 175.005 174.700 0.211 0.000 0.977 123 T CA -0.738 61.478 62.100 0.194 0.000 1.126 123 T CB 0.138 69.081 68.868 0.124 0.000 0.916 123 T HN 0.139 nan 8.240 nan 0.000 0.529 124 L N 3.151 124.544 121.223 0.282 0.000 2.410 124 L HA 0.372 4.713 4.340 0.001 0.000 0.273 124 L C 1.237 178.188 176.870 0.135 0.000 1.144 124 L CA 0.119 55.088 54.840 0.214 0.000 0.863 124 L CB 0.435 42.666 42.059 0.288 0.000 1.140 124 L HN 0.878 nan 8.230 nan 0.000 0.463 125 R N 3.318 123.868 120.500 0.083 0.000 2.009 125 R HA 0.250 4.591 4.340 0.001 0.000 0.206 125 R C -0.122 176.210 176.300 0.054 0.000 1.356 125 R CA 0.007 56.135 56.100 0.047 0.000 1.088 125 R CB 0.321 30.621 30.300 0.000 0.000 0.959 125 R HN 0.570 nan 8.270 nan 0.000 0.469 126 K N 1.381 121.805 120.400 0.039 0.000 2.156 126 K HA 0.340 4.661 4.320 0.001 0.000 0.271 126 K C -1.160 175.553 176.600 0.189 0.000 0.995 126 K CA -0.344 56.009 56.287 0.109 0.000 0.890 126 K CB 2.075 34.569 32.500 -0.010 0.000 1.073 126 K HN 0.143 nan 8.250 nan 0.000 0.454 127 L N 3.607 124.999 121.223 0.281 0.000 2.372 127 L HA 0.378 4.718 4.340 0.001 0.000 0.273 127 L C -1.460 175.513 176.870 0.173 0.000 0.989 127 L CA -0.939 54.019 54.840 0.197 0.000 0.841 127 L CB 1.435 43.594 42.059 0.167 0.000 1.225 127 L HN 0.340 nan 8.230 nan 0.000 0.414 128 V N 4.409 124.400 119.914 0.128 0.000 2.370 128 V HA 0.653 4.774 4.120 0.001 0.000 0.283 128 V C 0.301 176.446 176.094 0.084 0.000 1.023 128 V CA -0.414 61.910 62.300 0.040 0.000 0.857 128 V CB 1.355 33.207 31.823 0.049 0.000 0.985 128 V HN 0.814 nan 8.190 nan 0.000 0.443 129 A N 6.784 129.662 122.820 0.096 0.000 2.287 129 A HA 0.844 5.165 4.320 0.001 0.000 0.317 129 A C -0.603 177.065 177.584 0.140 0.000 1.220 129 A CA -0.444 51.688 52.037 0.159 0.000 0.835 129 A CB 0.469 19.665 19.000 0.328 0.000 1.180 129 A HN 0.795 nan 8.150 nan 0.000 0.500 130 I N 2.638 123.294 120.570 0.142 0.000 2.359 130 I HA 0.440 4.611 4.170 0.001 0.000 0.284 130 I C 1.142 177.375 176.117 0.194 0.000 1.018 130 I CA -0.140 61.258 61.300 0.164 0.000 1.173 130 I CB 1.370 39.478 38.000 0.180 0.000 1.326 130 I HN 1.000 nan 8.210 nan 0.000 0.462 131 G N 3.943 112.845 108.800 0.170 0.000 2.273 131 G HA2 -0.240 3.720 3.960 0.001 0.000 0.280 131 G HA3 -0.240 3.720 3.960 0.001 0.000 0.280 131 G C 0.071 175.054 174.900 0.139 0.000 1.047 131 G CA 0.010 45.228 45.100 0.196 0.000 0.869 131 G HN 0.548 nan 8.290 nan 0.000 0.502 132 S N 1.492 117.193 115.700 0.002 0.000 2.489 132 S HA 0.524 4.994 4.470 0.001 0.000 0.277 132 S C -1.648 172.739 174.600 -0.355 0.000 1.230 132 S CA -0.850 57.189 58.200 -0.268 0.000 1.053 132 S CB 1.904 64.746 63.200 -0.596 0.000 0.955 132 S HN 0.329 nan 8.310 nan 0.000 0.488 133 P HA 0.210 nan 4.420 nan 0.000 0.238 133 P C 0.136 177.385 177.300 -0.085 0.000 1.794 133 P CA -0.382 62.643 63.100 -0.125 0.000 1.088 133 P CB -0.330 31.307 31.700 -0.105 0.000 1.923 134 F N 0.953 121.000 119.950 0.162 0.000 2.154 134 F HA -0.163 4.364 4.527 0.001 0.000 0.301 134 F C 1.705 177.639 175.800 0.224 0.000 1.087 134 F CA 1.461 59.632 58.000 0.284 0.000 1.274 134 F CB -0.755 38.435 39.000 0.316 0.000 1.009 134 F HN 0.218 nan 8.300 nan 0.000 0.485 135 N N -0.066 118.795 118.700 0.268 0.000 2.467 135 N HA 0.093 4.833 4.740 0.001 0.000 0.278 135 N C -0.847 174.687 175.510 0.040 0.000 1.306 135 N CA -0.050 53.079 53.050 0.132 0.000 0.905 135 N CB -0.409 38.139 38.487 0.102 0.000 1.236 135 N HN 0.012 nan 8.380 nan 0.000 0.509 136 D N -0.643 119.767 120.400 0.017 0.000 3.395 136 D HA -0.273 4.368 4.640 0.001 0.000 0.238 136 D C 0.602 176.873 176.300 -0.048 0.000 1.741 136 D CA 0.999 54.978 54.000 -0.035 0.000 1.135 136 D CB -0.480 40.292 40.800 -0.046 0.000 0.767 136 D HN 0.136 nan 8.370 nan 0.000 0.934 137 L N -0.731 120.454 121.223 -0.062 0.000 2.731 137 L HA 0.163 4.504 4.340 0.001 0.000 0.240 137 L C 0.839 177.674 176.870 -0.058 0.000 1.120 137 L CA -0.342 54.454 54.840 -0.073 0.000 0.913 137 L CB 0.150 42.154 42.059 -0.091 0.000 1.213 137 L HN 0.226 nan 8.230 nan 0.000 0.515 138 D N 2.306 122.677 120.400 -0.048 0.000 2.358 138 D HA 0.070 4.711 4.640 0.001 0.000 0.258 138 D C -1.515 174.761 176.300 -0.040 0.000 1.223 138 D CA -1.690 52.285 54.000 -0.041 0.000 0.886 138 D CB 1.802 42.580 40.800 -0.036 0.000 1.120 138 D HN -0.073 nan 8.370 nan 0.000 0.482 139 P HA -0.107 nan 4.420 nan 0.000 0.218 139 P C 0.871 178.150 177.300 -0.034 0.000 1.149 139 P CA 0.690 63.768 63.100 -0.036 0.000 0.817 139 P CB 0.385 32.068 31.700 -0.029 0.000 0.785 140 N N 0.060 118.743 118.700 -0.028 0.000 2.289 140 N HA -0.126 4.614 4.740 0.001 0.000 0.184 140 N C 1.134 176.628 175.510 -0.027 0.000 1.016 140 N CA 1.153 54.189 53.050 -0.024 0.000 0.872 140 N CB -0.708 37.768 38.487 -0.020 0.000 0.973 140 N HN 0.191 nan 8.380 nan 0.000 0.433 141 D N -0.184 120.197 120.400 -0.032 0.000 2.323 141 D HA 0.041 4.682 4.640 0.001 0.000 0.209 141 D C 1.147 177.418 176.300 -0.049 0.000 0.973 141 D CA 0.524 54.505 54.000 -0.031 0.000 0.874 141 D CB 0.118 40.901 40.800 -0.028 0.000 0.930 141 D HN 0.288 nan 8.370 nan 0.000 0.521 142 N N -0.425 118.236 118.700 -0.066 0.000 2.564 142 N HA 0.137 4.878 4.740 0.001 0.000 0.202 142 N C 1.196 176.632 175.510 -0.123 0.000 1.052 142 N CA 0.950 53.930 53.050 -0.117 0.000 0.872 142 N CB 1.453 39.872 38.487 -0.114 0.000 1.303 142 N HN 0.150 nan 8.380 nan 0.000 0.440 146 L N 1.793 123.151 121.223 0.226 0.000 2.465 146 L HA -0.014 4.326 4.340 0.001 0.000 0.224 146 L C 1.913 178.969 176.870 0.311 0.000 1.145 146 L CA 1.184 56.209 54.840 0.308 0.000 0.834 146 L CB -0.171 42.001 42.059 0.189 0.000 0.944 146 L HN 0.403 nan 8.230 nan 0.000 0.451 147 S N -0.116 115.725 115.700 0.236 0.000 2.634 147 S HA 0.017 4.488 4.470 0.001 0.000 0.221 147 S C 0.691 175.309 174.600 0.029 0.000 0.952 147 S CA -0.820 57.447 58.200 0.110 0.000 0.930 147 S CB -1.009 62.240 63.200 0.081 0.000 0.780 147 S HN 0.296 nan 8.310 nan 0.000 0.498 148 F N 1.575 121.555 119.950 0.049 0.000 2.635 148 F HA 0.311 4.838 4.527 0.000 0.000 0.379 148 F C 0.959 176.774 175.800 0.025 0.000 1.094 148 F CA -0.490 57.531 58.000 0.035 0.000 1.300 148 F CB 0.547 39.570 39.000 0.040 0.000 1.035 148 F HN -0.151 nan 8.300 nan 0.000 0.581 149 K N 3.131 123.537 120.400 0.009 0.000 2.360 149 K HA 0.133 4.454 4.320 0.001 0.000 0.196 149 K C -0.286 176.361 176.600 0.078 0.000 1.049 149 K CA 0.232 56.493 56.287 -0.044 0.000 1.049 149 K CB 0.257 32.741 32.500 -0.026 0.000 0.881 149 K HN 0.866 nan 8.250 nan 0.000 0.542 150 K N -0.139 120.387 120.400 0.210 0.000 2.555 150 K HA 0.453 4.773 4.320 0.001 0.000 0.279 150 K C -0.955 175.792 176.600 0.244 0.000 0.986 150 K CA -0.837 55.572 56.287 0.204 0.000 0.880 150 K CB 1.296 33.860 32.500 0.107 0.000 1.474 150 K HN -0.217 nan 8.250 nan 0.000 0.433 151 L N 1.591 122.906 121.223 0.154 0.000 2.357 151 L HA 0.329 4.670 4.340 0.001 0.000 0.273 151 L C -1.619 175.272 176.870 0.034 0.000 1.080 151 L CA -2.099 52.775 54.840 0.056 0.000 0.803 151 L CB 1.022 43.098 42.059 0.028 0.000 1.174 151 L HN 0.597 nan 8.230 nan 0.000 0.443 152 P HA -0.165 nan 4.420 nan 0.000 0.216 152 P C -0.321 176.981 177.300 0.004 0.000 1.154 152 P CA 1.404 64.506 63.100 0.004 0.000 0.865 152 P CB 0.152 31.844 31.700 -0.012 0.000 0.789 153 N N -2.317 116.382 118.700 -0.001 0.000 2.455 153 N HA 0.201 4.941 4.740 0.001 0.000 0.285 153 N C -1.576 173.936 175.510 0.003 0.000 1.080 153 N CA -0.358 52.693 53.050 0.000 0.000 0.932 153 N CB 1.004 39.487 38.487 -0.007 0.000 1.610 153 N HN -0.339 nan 8.380 nan 0.000 0.493 154 S N 1.188 116.894 115.700 0.010 0.000 2.513 154 S HA 0.370 4.841 4.470 0.001 0.000 0.276 154 S C 0.295 174.891 174.600 -0.005 0.000 1.254 154 S CA -0.647 57.561 58.200 0.014 0.000 1.053 154 S CB 0.532 63.745 63.200 0.021 0.000 0.958 154 S HN 0.653 nan 8.310 nan 0.000 0.491 155 T N 1.240 115.788 114.554 -0.010 0.000 2.828 155 T HA 0.250 4.600 4.350 0.001 0.000 0.290 155 T C -1.979 172.689 174.700 -0.053 0.000 1.019 155 T CA -1.558 60.523 62.100 -0.032 0.000 1.031 155 T CB 0.056 68.903 68.868 -0.036 0.000 1.001 155 T HN 0.174 nan 8.240 nan 0.000 0.531 156 P HA -0.113 nan 4.420 nan 0.000 0.216 156 P C 0.924 178.150 177.300 -0.124 0.000 1.150 156 P CA 0.978 64.034 63.100 -0.074 0.000 0.843 156 P CB 0.003 31.662 31.700 -0.069 0.000 0.787 160 Y N 1.325 121.460 120.300 -0.275 0.000 2.145 160 Y HA -0.179 4.371 4.550 0.001 0.000 0.286 160 Y C 2.066 177.802 175.900 -0.274 0.000 1.145 160 Y CA 1.887 59.824 58.100 -0.272 0.000 1.148 160 Y CB -0.156 38.106 38.460 -0.329 0.000 0.981 160 Y HN -0.142 nan 8.280 nan 0.000 0.507 161 F N 0.150 119.959 119.950 -0.236 0.000 2.126 161 F HA -0.247 4.280 4.527 0.001 0.000 0.299 161 F C 2.300 177.656 175.800 -0.740 0.000 1.096 161 F CA 1.238 58.815 58.000 -0.704 0.000 1.255 161 F CB -1.212 36.982 39.000 -1.342 0.000 0.997 161 F HN 0.092 nan 8.300 nan 0.000 0.479 162 I N -0.118 120.267 120.570 -0.309 0.000 2.179 162 I HA -0.313 3.858 4.170 0.001 0.000 0.242 162 I C 2.543 178.586 176.117 -0.123 0.000 1.088 162 I CA 1.469 62.686 61.300 -0.137 0.000 1.357 162 I CB -0.492 37.480 38.000 -0.048 0.000 1.051 162 I HN 0.059 nan 8.210 nan 0.000 0.409 163 K N 1.293 121.587 120.400 -0.175 0.000 2.063 163 K HA -0.186 4.135 4.320 0.001 0.000 0.208 163 K C 1.144 177.618 176.600 -0.210 0.000 1.048 163 K CA 2.024 58.198 56.287 -0.188 0.000 0.928 163 K CB -0.085 32.273 32.500 -0.236 0.000 0.713 163 K HN 0.340 nan 8.250 nan 0.000 0.442 164 N N 0.425 118.955 118.700 -0.283 0.000 2.235 164 N HA -0.023 4.717 4.740 0.001 0.000 0.209 164 N C 1.001 176.448 175.510 -0.105 0.000 1.122 164 N CA -0.162 52.743 53.050 -0.242 0.000 0.845 164 N CB 0.576 38.817 38.487 -0.409 0.000 1.004 164 N HN 0.336 nan 8.380 nan 0.000 0.499 165 Q N -0.141 119.624 119.800 -0.060 0.000 2.181 165 Q HA -0.182 4.159 4.340 0.001 0.000 0.205 165 Q C 1.655 177.668 176.000 0.022 0.000 0.980 165 Q CA 1.613 57.440 55.803 0.040 0.000 0.862 165 Q CB -0.514 28.288 28.738 0.108 0.000 0.905 165 Q HN 0.144 nan 8.270 nan 0.000 0.429 166 T N 0.317 114.864 114.554 -0.011 0.000 2.977 166 T HA -0.096 4.255 4.350 0.001 0.000 0.271 166 T C 1.269 175.964 174.700 -0.009 0.000 1.105 166 T CA 1.237 63.331 62.100 -0.011 0.000 1.116 166 T CB -0.084 68.769 68.868 -0.025 0.000 0.878 166 T HN 0.357 nan 8.240 nan 0.000 0.509 167 E N 1.266 121.457 120.200 -0.015 0.000 2.478 167 E HA 0.106 4.456 4.350 0.001 0.000 0.194 167 E C 1.123 177.729 176.600 0.010 0.000 1.045 167 E CA 0.061 56.453 56.400 -0.012 0.000 0.868 167 E CB -0.112 29.568 29.700 -0.034 0.000 0.885 167 E HN 0.651 nan 8.360 nan 0.000 0.505 168 V N -0.062 119.868 119.914 0.026 0.000 2.963 168 V HA 0.170 4.290 4.120 0.001 0.000 0.306 168 V C 0.708 176.826 176.094 0.041 0.000 1.077 168 V CA -0.847 61.480 62.300 0.045 0.000 1.124 168 V CB 1.275 33.135 31.823 0.061 0.000 0.987 168 V HN 0.018 nan 8.190 nan 0.000 0.487 169 S N 4.927 120.659 115.700 0.053 0.000 2.546 169 S HA 0.181 4.651 4.470 0.001 0.000 0.290 169 S C -0.863 173.762 174.600 0.043 0.000 1.290 169 S CA -0.213 58.017 58.200 0.049 0.000 1.069 169 S CB 0.535 63.773 63.200 0.063 0.000 0.846 169 S HN 0.909 nan 8.310 nan 0.000 0.495 170 P HA 0.030 nan 4.420 nan 0.000 0.234 170 P C 0.103 177.420 177.300 0.030 0.000 1.167 170 P CA 0.688 63.804 63.100 0.028 0.000 0.763 170 P CB 0.067 31.779 31.700 0.019 0.000 0.835 171 D N -0.716 119.703 120.400 0.031 0.000 2.349 171 D HA 0.065 4.705 4.640 0.001 0.000 0.214 171 D C 0.796 177.120 176.300 0.041 0.000 1.063 171 D CA -0.234 53.782 54.000 0.026 0.000 0.847 171 D CB 0.048 40.855 40.800 0.013 0.000 0.933 171 D HN 0.155 nan 8.370 nan 0.000 0.513 172 L N 1.754 123.014 121.223 0.062 0.000 2.485 172 L HA 0.014 4.354 4.340 0.001 0.000 0.275 172 L C 0.065 177.005 176.870 0.117 0.000 1.207 172 L CA 0.578 55.471 54.840 0.088 0.000 0.855 172 L CB 0.368 42.483 42.059 0.094 0.000 1.114 172 L HN -0.136 nan 8.230 nan 0.000 0.485 173 E N 3.798 124.092 120.200 0.157 0.000 2.224 173 E HA 0.501 4.851 4.350 0.001 0.000 0.265 173 E C -1.429 175.435 176.600 0.440 0.000 0.878 173 E CA -0.732 55.831 56.400 0.272 0.000 0.759 173 E CB 2.195 31.991 29.700 0.161 0.000 1.164 173 E HN 0.345 nan 8.360 nan 0.000 0.414 174 V N 3.622 123.773 119.914 0.395 0.000 2.540 174 V HA 0.383 4.503 4.120 0.001 0.000 0.302 174 V C -0.935 175.068 176.094 -0.151 0.000 1.035 174 V CA -0.874 61.542 62.300 0.194 0.000 0.873 174 V CB 1.705 33.633 31.823 0.177 0.000 0.992 174 V HN 0.481 nan 8.190 nan 0.000 0.428 175 L N 4.907 125.829 121.223 -0.501 0.000 2.349 175 L HA 0.911 5.251 4.340 0.001 0.000 0.278 175 L C 0.021 176.684 176.870 -0.344 0.000 0.996 175 L CA -0.354 54.025 54.840 -0.769 0.000 0.825 175 L CB 1.373 42.597 42.059 -1.392 0.000 1.243 175 L HN 0.731 nan 8.230 nan 0.000 0.412 176 A N 6.763 129.413 122.820 -0.284 0.000 2.256 176 A HA 0.694 5.014 4.320 0.001 0.000 0.317 176 A C -0.545 177.000 177.584 -0.064 0.000 1.318 176 A CA -0.384 51.618 52.037 -0.058 0.000 0.894 176 A CB 0.049 19.081 19.000 0.054 0.000 1.165 176 A HN 0.713 nan 8.150 nan 0.000 0.525 177 I N 2.441 123.013 120.570 0.003 0.000 2.336 177 I HA 0.538 4.708 4.170 0.001 0.000 0.292 177 I C 0.517 176.680 176.117 0.077 0.000 0.991 177 I CA -0.020 61.289 61.300 0.015 0.000 1.227 177 I CB 1.739 39.748 38.000 0.016 0.000 1.366 177 I HN 0.697 nan 8.210 nan 0.000 0.466 178 A N 4.687 127.547 122.820 0.067 0.000 2.386 178 A HA 0.852 5.172 4.320 0.001 0.000 0.311 178 A C -0.245 177.385 177.584 0.077 0.000 1.068 178 A CA -0.558 51.537 52.037 0.096 0.000 0.743 178 A CB 1.567 20.631 19.000 0.107 0.000 1.258 178 A HN 0.756 nan 8.150 nan 0.000 0.429 179 G N -0.085 108.772 108.800 0.095 0.000 2.410 179 G HA2 0.573 4.534 3.960 0.001 0.000 0.330 179 G HA3 0.573 4.534 3.960 0.001 0.000 0.330 179 G C -0.782 174.158 174.900 0.066 0.000 1.142 179 G CA -0.318 44.828 45.100 0.078 0.000 0.902 179 G HN 0.803 nan 8.290 nan 0.000 0.491 180 E N 1.966 122.194 120.200 0.047 0.000 2.260 180 E HA 0.245 4.596 4.350 0.001 0.000 0.266 180 E C 0.601 177.219 176.600 0.030 0.000 0.887 180 E CA -0.666 55.756 56.400 0.037 0.000 0.777 180 E CB 1.668 31.385 29.700 0.029 0.000 1.205 180 E HN 0.333 nan 8.360 nan 0.000 0.414 181 L N 2.413 123.654 121.223 0.030 0.000 2.131 181 L HA -0.029 4.311 4.340 0.001 0.000 0.210 181 L C 1.020 177.900 176.870 0.017 0.000 1.092 181 L CA 1.058 55.913 54.840 0.026 0.000 0.759 181 L CB -0.332 41.743 42.059 0.027 0.000 0.903 181 L HN 0.543 nan 8.230 nan 0.000 0.435 182 S N -3.038 112.671 115.700 0.015 0.000 2.615 182 S HA 0.240 4.710 4.470 0.001 0.000 0.269 182 S C 0.140 174.746 174.600 0.009 0.000 1.161 182 S CA -0.829 57.377 58.200 0.009 0.000 0.817 182 S CB 1.522 64.727 63.200 0.008 0.000 1.131 182 S HN -0.043 nan 8.310 nan 0.000 0.467 183 E N 0.976 121.179 120.200 0.005 0.000 2.160 183 E HA -0.090 4.260 4.350 0.001 0.000 0.195 183 E C 0.792 177.398 176.600 0.010 0.000 0.991 183 E CA 1.924 58.328 56.400 0.006 0.000 0.810 183 E CB -0.246 29.455 29.700 0.001 0.000 0.742 183 E HN 0.796 nan 8.360 nan 0.000 0.466 184 D N -1.298 119.107 120.400 0.009 0.000 2.342 184 D HA 0.013 4.653 4.640 0.001 0.000 0.221 184 D C -0.162 176.144 176.300 0.010 0.000 1.101 184 D CA -0.082 53.924 54.000 0.010 0.000 0.837 184 D CB -0.045 40.760 40.800 0.008 0.000 0.938 184 D HN -0.086 nan 8.370 nan 0.000 0.508 185 N N 0.859 119.566 118.700 0.010 0.000 2.725 185 N HA 0.182 4.923 4.740 0.001 0.000 0.248 185 N C -2.776 172.741 175.510 0.012 0.000 1.402 185 N CA -1.635 51.420 53.050 0.010 0.000 0.766 185 N CB 1.350 39.842 38.487 0.010 0.000 1.223 185 N HN -0.167 nan 8.380 nan 0.000 0.515 186 P HA 0.139 nan 4.420 nan 0.000 0.226 186 P C -0.559 176.747 177.300 0.009 0.000 1.783 186 P CA 0.241 63.349 63.100 0.014 0.000 0.980 186 P CB -0.040 31.669 31.700 0.014 0.000 1.967 187 T N 0.321 114.884 114.554 0.014 0.000 2.900 187 T HA 0.282 4.633 4.350 0.001 0.000 0.303 187 T C 0.208 174.928 174.700 0.033 0.000 1.142 187 T CA -0.603 61.504 62.100 0.012 0.000 1.007 187 T CB 1.292 70.159 68.868 -0.003 0.000 1.156 187 T HN 0.036 nan 8.240 nan 0.000 0.490 188 D N 0.880 121.309 120.400 0.048 0.000 2.328 188 D HA 0.293 4.933 4.640 0.001 0.000 0.226 188 D C 1.449 177.802 176.300 0.089 0.000 1.066 188 D CA 0.915 54.970 54.000 0.091 0.000 0.861 188 D CB -0.214 40.688 40.800 0.169 0.000 0.912 188 D HN 1.062 nan 8.370 nan 0.000 0.521 189 G N -0.200 108.623 108.800 0.038 0.000 2.284 189 G HA2 -0.228 3.732 3.960 0.001 0.000 0.216 189 G HA3 -0.228 3.732 3.960 0.001 0.000 0.216 189 G C 0.750 175.639 174.900 -0.018 0.000 1.009 189 G CA 0.257 45.374 45.100 0.029 0.000 0.625 189 G HN 0.297 nan 8.290 nan 0.000 0.501 190 I N 0.007 120.526 120.570 -0.086 0.000 4.046 190 I HA 0.290 4.461 4.170 0.001 0.000 0.285 190 I C 0.676 176.651 176.117 -0.236 0.000 1.183 190 I CA 0.639 61.812 61.300 -0.212 0.000 1.337 190 I CB 0.526 38.264 38.000 -0.436 0.000 1.478 190 I HN 0.008 nan 8.210 nan 0.000 0.452 191 V N 4.017 123.781 119.914 -0.249 0.000 2.398 191 V HA 0.345 4.465 4.120 0.001 0.000 0.286 191 V C -2.353 173.709 176.094 -0.054 0.000 1.026 191 V CA -1.678 60.530 62.300 -0.154 0.000 0.868 191 V CB 1.275 33.015 31.823 -0.139 0.000 0.982 191 V HN 0.025 nan 8.190 nan 0.000 0.443 192 P HA 0.100 nan 4.420 nan 0.000 0.265 192 P C 1.049 178.346 177.300 -0.005 0.000 1.193 192 P CA 0.256 63.339 63.100 -0.029 0.000 0.765 192 P CB 0.483 32.154 31.700 -0.047 0.000 0.823 193 T N 2.469 117.029 114.554 0.009 0.000 2.699 193 T HA -0.168 4.183 4.350 0.001 0.000 0.268 193 T C 1.692 176.415 174.700 0.038 0.000 1.036 193 T CA 1.377 63.502 62.100 0.041 0.000 1.147 193 T CB -0.709 68.187 68.868 0.046 0.000 0.862 193 T HN 0.371 nan 8.240 nan 0.000 0.446 194 I N 0.887 121.426 120.570 -0.052 0.000 2.286 194 I HA -0.170 4.000 4.170 0.001 0.000 0.248 194 I C 2.755 178.786 176.117 -0.143 0.000 1.115 194 I CA 0.882 62.052 61.300 -0.218 0.000 1.392 194 I CB -0.333 37.367 38.000 -0.500 0.000 1.065 194 I HN 0.230 nan 8.210 nan 0.000 0.418 195 S N 0.567 116.239 115.700 -0.046 0.000 2.370 195 S HA -0.190 4.280 4.470 0.001 0.000 0.226 195 S C 2.152 176.892 174.600 0.233 0.000 1.033 195 S CA 1.962 60.203 58.200 0.069 0.000 1.011 195 S CB -0.293 62.927 63.200 0.033 0.000 0.852 195 S HN 0.588 nan 8.310 nan 0.000 0.457 196 S N 0.517 116.336 115.700 0.199 0.000 2.555 196 S HA 0.181 4.652 4.470 0.001 0.000 0.230 196 S C 1.269 176.111 174.600 0.403 0.000 0.978 196 S CA 0.415 58.798 58.200 0.306 0.000 0.934 196 S CB -0.322 62.992 63.200 0.191 0.000 0.766 196 S HN 0.551 nan 8.310 nan 0.000 0.533 197 L N 0.222 121.641 121.223 0.327 0.000 2.808 197 L HA 0.454 4.795 4.340 0.001 0.000 0.246 197 L C 2.136 179.222 176.870 0.359 0.000 1.153 197 L CA 0.274 55.316 54.840 0.337 0.000 0.956 197 L CB -0.050 42.241 42.059 0.387 0.000 1.270 197 L HN 0.337 nan 8.230 nan 0.000 0.528 198 A N 0.171 123.173 122.820 0.304 0.000 2.168 198 A HA -0.113 4.207 4.320 0.001 0.000 0.215 198 A C 2.269 179.847 177.584 -0.009 0.000 1.152 198 A CA 1.562 53.773 52.037 0.290 0.000 0.716 198 A CB -0.693 18.486 19.000 0.298 0.000 0.794 198 A HN 0.480 nan 8.150 nan 0.000 0.465 199 T N -1.203 113.028 114.554 -0.538 0.000 2.802 199 T HA -0.292 4.059 4.350 0.001 0.000 0.269 199 T C 1.820 175.822 174.700 -1.163 0.000 1.062 199 T CA 1.462 62.802 62.100 -1.266 0.000 1.133 199 T CB -0.524 67.663 68.868 -1.135 0.000 0.852 199 T HN 0.601 nan 8.240 nan 0.000 0.485 200 R N 0.934 121.079 120.500 -0.592 0.000 2.170 200 R HA 0.004 4.344 4.340 0.001 0.000 0.242 200 R C 1.889 177.936 176.300 -0.421 0.000 1.145 200 R CA 1.077 56.852 56.100 -0.541 0.000 0.984 200 R CB -0.425 29.737 30.300 -0.230 0.000 0.869 200 R HN 0.491 nan 8.270 nan 0.000 0.455 201 L N 0.240 121.323 121.223 -0.232 0.000 2.592 201 L HA 0.202 4.542 4.340 0.001 0.000 0.227 201 L C 0.180 177.075 176.870 0.041 0.000 1.127 201 L CA -0.241 54.580 54.840 -0.031 0.000 0.884 201 L CB -0.052 42.102 42.059 0.158 0.000 1.065 201 L HN 0.095 nan 8.230 nan 0.000 0.457 205 G N 0.820 109.598 108.800 -0.037 0.000 2.234 205 G HA2 -0.314 3.646 3.960 0.001 0.000 0.260 205 G HA3 -0.314 3.646 3.960 0.001 0.000 0.260 205 G C 0.979 175.871 174.900 -0.015 0.000 0.987 205 G CA 1.022 46.110 45.100 -0.020 0.000 0.625 205 G HN 0.589 nan 8.290 nan 0.000 0.532 206 S N 0.077 115.762 115.700 -0.024 0.000 2.527 206 S HA 0.614 5.084 4.470 0.001 0.000 0.225 206 S C 1.511 176.116 174.600 0.009 0.000 1.046 206 S CA 0.996 59.193 58.200 -0.005 0.000 0.929 206 S CB 0.002 63.201 63.200 -0.001 0.000 0.851 206 S HN 1.589 nan 8.310 nan 0.000 0.565 207 A N 1.761 124.583 122.820 0.004 0.000 2.332 207 A HA 0.398 4.718 4.320 0.001 0.000 0.258 207 A C 1.206 178.825 177.584 0.058 0.000 1.087 207 A CA -0.256 51.805 52.037 0.040 0.000 0.802 207 A CB 0.264 19.294 19.000 0.051 0.000 1.042 207 A HN 0.354 nan 8.150 nan 0.000 0.489 208 K N 0.278 120.723 120.400 0.075 0.000 2.057 208 K HA 0.069 4.389 4.320 0.001 0.000 0.206 208 K C 0.527 177.206 176.600 0.131 0.000 1.050 208 K CA 1.564 57.899 56.287 0.080 0.000 0.935 208 K CB -0.091 32.446 32.500 0.061 0.000 0.715 208 K HN 0.835 nan 8.250 nan 0.000 0.439 209 A N -0.014 122.917 122.820 0.186 0.000 2.414 209 A HA 0.492 4.813 4.320 0.001 0.000 0.306 209 A C -2.005 175.731 177.584 0.252 0.000 1.054 209 A CA -0.620 51.568 52.037 0.253 0.000 0.724 209 A CB 1.051 20.300 19.000 0.415 0.000 1.267 209 A HN 0.280 nan 8.150 nan 0.000 0.418 210 Y N 2.277 122.602 120.300 0.041 0.000 2.332 210 Y HA 0.680 5.230 4.550 0.001 0.000 0.325 210 Y C -1.520 174.336 175.900 -0.072 0.000 1.054 210 Y CA -1.024 57.047 58.100 -0.048 0.000 1.119 210 Y CB 1.179 39.573 38.460 -0.110 0.000 1.168 210 Y HN 0.602 nan 8.280 nan 0.000 0.439 211 I N 5.823 125.943 120.570 -0.749 0.000 2.498 211 I HA 0.406 4.576 4.170 0.001 0.000 0.290 211 I C -0.790 174.856 176.117 -0.786 0.000 1.032 211 I CA -0.863 60.059 61.300 -0.630 0.000 1.073 211 I CB 2.305 40.078 38.000 -0.377 0.000 1.251 211 I HN 0.576 nan 8.210 nan 0.000 0.426 212 E N 3.554 123.412 120.200 -0.570 0.000 2.202 212 E HA 0.443 4.794 4.350 0.001 0.000 0.272 212 E C -1.403 175.058 176.600 -0.231 0.000 0.951 212 E CA -0.717 55.458 56.400 -0.375 0.000 0.813 212 E CB 2.509 32.069 29.700 -0.233 0.000 1.151 212 E HN 0.547 nan 8.360 nan 0.000 0.398 213 D N 2.155 122.459 120.400 -0.160 0.000 2.736 213 D HA 0.280 4.920 4.640 0.001 0.000 0.243 213 D C -1.370 174.893 176.300 -0.062 0.000 1.304 213 D CA -0.386 53.542 54.000 -0.120 0.000 0.934 213 D CB 0.800 41.524 40.800 -0.127 0.000 1.382 213 D HN 0.281 nan 8.370 nan 0.000 0.571 214 I N 3.100 123.640 120.570 -0.050 0.000 2.336 214 I HA 0.284 4.455 4.170 0.001 0.000 0.292 214 I C 0.020 176.124 176.117 -0.022 0.000 0.991 214 I CA -0.669 60.621 61.300 -0.017 0.000 1.227 214 I CB 1.687 39.682 38.000 -0.008 0.000 1.366 214 I HN 0.338 nan 8.210 nan 0.000 0.466 215 Q N 4.950 124.748 119.800 -0.003 0.000 2.256 215 Q HA 0.602 4.942 4.340 0.001 0.000 0.257 215 Q C -1.134 174.869 176.000 0.005 0.000 0.936 215 Q CA -0.695 55.106 55.803 -0.004 0.000 0.903 215 Q CB 2.899 31.639 28.738 0.003 0.000 1.263 215 Q HN 0.421 nan 8.270 nan 0.000 0.440 216 V N 1.326 121.238 119.914 -0.003 0.000 2.555 216 V HA 0.932 5.052 4.120 0.001 0.000 0.302 216 V C 0.298 176.394 176.094 0.003 0.000 1.038 216 V CA -0.253 62.047 62.300 0.001 0.000 0.887 216 V CB 1.438 33.256 31.823 -0.007 0.000 0.991 216 V HN 0.981 nan 8.190 nan 0.000 0.434 217 G N 3.284 112.090 108.800 0.009 0.000 2.357 217 G HA2 0.022 3.983 3.960 0.001 0.000 0.643 217 G HA3 0.022 3.983 3.960 0.001 0.000 0.643 217 G C 0.252 175.161 174.900 0.015 0.000 1.358 217 G CA -0.021 45.084 45.100 0.009 0.000 0.986 217 G HN 0.910 nan 8.290 nan 0.000 0.620 218 E N -0.636 119.572 120.200 0.014 0.000 2.209 218 E HA -0.196 4.155 4.350 0.001 0.000 0.196 218 E C 1.508 178.121 176.600 0.021 0.000 0.993 218 E CA 1.992 58.403 56.400 0.018 0.000 0.819 218 E CB -0.242 29.466 29.700 0.014 0.000 0.745 218 E HN 0.536 nan 8.360 nan 0.000 0.477 219 D N 1.456 121.864 120.400 0.014 0.000 2.371 219 D HA -0.036 4.605 4.640 0.001 0.000 0.221 219 D C 1.310 177.621 176.300 0.019 0.000 0.986 219 D CA 0.889 54.896 54.000 0.012 0.000 0.899 219 D CB 0.027 40.828 40.800 0.002 0.000 0.902 219 D HN 0.308 nan 8.370 nan 0.000 0.530 220 A N 0.767 123.604 122.820 0.029 0.000 2.476 220 A HA 0.386 4.706 4.320 0.001 0.000 0.263 220 A C 0.818 178.445 177.584 0.072 0.000 1.342 220 A CA -0.295 51.768 52.037 0.042 0.000 0.926 220 A CB -0.831 18.193 19.000 0.039 0.000 1.019 220 A HN 0.238 nan 8.150 nan 0.000 0.515 221 V N -3.046 116.912 119.914 0.074 0.000 2.843 221 V HA 0.109 4.230 4.120 0.001 0.000 0.305 221 V C 1.474 177.666 176.094 0.163 0.000 1.065 221 V CA 0.494 62.861 62.300 0.111 0.000 1.116 221 V CB 0.208 32.087 31.823 0.093 0.000 0.968 221 V HN 0.640 nan 8.190 nan 0.000 0.487 222 H N 2.784 121.918 119.070 0.106 0.000 2.321 222 H HA -0.191 4.365 4.556 0.001 0.000 0.295 222 H C 2.018 177.505 175.328 0.264 0.000 1.102 222 H CA 3.017 59.159 56.048 0.156 0.000 1.266 222 H CB 0.000 29.818 29.762 0.094 0.000 1.363 222 H HN 0.872 nan 8.280 nan 0.000 0.492 223 Q N -0.975 118.949 119.800 0.207 0.000 2.170 223 Q HA -0.055 4.285 4.340 0.001 0.000 0.203 223 Q C 1.715 177.867 176.000 0.254 0.000 0.976 223 Q CA 1.982 57.914 55.803 0.214 0.000 0.858 223 Q CB 0.171 29.017 28.738 0.181 0.000 0.907 223 Q HN 0.705 nan 8.270 nan 0.000 0.433 224 T N -3.286 111.354 114.554 0.142 0.000 3.145 224 T HA 0.211 4.561 4.350 0.001 0.000 0.281 224 T C 1.097 175.749 174.700 -0.081 0.000 1.003 224 T CA -0.353 61.749 62.100 0.004 0.000 0.901 224 T CB 0.060 68.910 68.868 -0.030 0.000 1.112 224 T HN 0.045 nan 8.240 nan 0.000 0.535 225 L N 2.910 124.156 121.223 0.039 0.000 2.131 225 L HA -0.058 4.282 4.340 0.001 0.000 0.210 225 L C 2.396 179.243 176.870 -0.038 0.000 1.092 225 L CA 1.782 56.635 54.840 0.023 0.000 0.759 225 L CB -0.724 41.398 42.059 0.106 0.000 0.903 225 L HN 0.605 nan 8.230 nan 0.000 0.435 226 H N -1.446 117.419 119.070 -0.342 0.000 2.563 226 H HA 0.033 4.590 4.556 0.001 0.000 0.272 226 H C 0.981 176.222 175.328 -0.145 0.000 1.005 226 H CA 1.013 56.898 56.048 -0.272 0.000 1.171 226 H CB -0.321 29.157 29.762 -0.474 0.000 1.351 226 H HN 0.564 nan 8.280 nan 0.000 0.602 227 E N 1.116 121.012 120.200 -0.507 0.000 2.526 227 E HA 0.048 4.399 4.350 0.001 0.000 0.208 227 E C 0.249 176.752 176.600 -0.161 0.000 0.997 227 E CA 0.193 56.380 56.400 -0.355 0.000 0.961 227 E CB 0.776 30.222 29.700 -0.422 0.000 1.030 227 E HN 0.487 nan 8.360 nan 0.000 0.483 228 T N -0.869 113.619 114.554 -0.110 0.000 2.918 228 T HA 0.093 4.444 4.350 0.001 0.000 0.302 228 T C -1.992 172.692 174.700 -0.025 0.000 1.045 228 T CA -1.568 60.500 62.100 -0.054 0.000 1.114 228 T CB 1.368 70.219 68.868 -0.028 0.000 0.965 228 T HN -0.281 nan 8.240 nan 0.000 0.540 229 P HA -0.121 nan 4.420 nan 0.000 0.216 229 P C 1.566 178.882 177.300 0.027 0.000 1.153 229 P CA 1.033 64.136 63.100 0.005 0.000 0.858 229 P CB 0.068 31.765 31.700 -0.005 0.000 0.789 230 K N -0.303 120.105 120.400 0.013 0.000 2.057 230 K HA -0.069 4.252 4.320 0.001 0.000 0.207 230 K C 2.120 178.739 176.600 0.032 0.000 1.049 230 K CA 1.814 58.111 56.287 0.017 0.000 0.931 230 K CB -1.106 31.391 32.500 -0.004 0.000 0.714 230 K HN -0.093 nan 8.250 nan 0.000 0.440 231 S N 0.406 116.121 115.700 0.026 0.000 2.359 231 S HA -0.109 4.362 4.470 0.001 0.000 0.224 231 S C 1.891 176.535 174.600 0.074 0.000 1.035 231 S CA 1.638 59.861 58.200 0.038 0.000 1.018 231 S CB -0.357 62.858 63.200 0.024 0.000 0.876 231 S HN 0.311 nan 8.310 nan 0.000 0.448 232 I N 1.231 121.849 120.570 0.080 0.000 2.252 232 I HA -0.174 3.996 4.170 0.001 0.000 0.245 232 I C 2.441 178.680 176.117 0.204 0.000 1.102 232 I CA 1.179 62.560 61.300 0.134 0.000 1.385 232 I CB -0.410 37.666 38.000 0.127 0.000 1.064 232 I HN 0.302 nan 8.210 nan 0.000 0.414 233 E N 0.775 121.094 120.200 0.198 0.000 2.051 233 E HA -0.282 4.068 4.350 0.001 0.000 0.192 233 E C 2.073 178.833 176.600 0.266 0.000 0.991 233 E CA 1.273 57.826 56.400 0.255 0.000 0.799 233 E CB -0.049 29.756 29.700 0.174 0.000 0.748 233 E HN 0.187 nan 8.360 nan 0.000 0.449 234 K N 0.317 120.824 120.400 0.178 0.000 2.097 234 K HA -0.068 4.252 4.320 0.001 0.000 0.205 234 K C 2.054 178.835 176.600 0.301 0.000 1.050 234 K CA 1.505 57.912 56.287 0.201 0.000 0.938 234 K CB -0.319 32.218 32.500 0.062 0.000 0.718 234 K HN 0.001 nan 8.250 nan 0.000 0.442 235 T N -0.129 114.547 114.554 0.204 0.000 2.708 235 T HA -0.162 4.188 4.350 0.001 0.000 0.266 235 T C 1.388 176.194 174.700 0.176 0.000 1.037 235 T CA 1.542 63.752 62.100 0.183 0.000 1.146 235 T CB -0.589 68.358 68.868 0.132 0.000 0.865 235 T HN 0.325 nan 8.240 nan 0.000 0.435 236 Y N 0.551 120.857 120.300 0.009 0.000 2.081 236 Y HA -0.269 4.282 4.550 0.001 0.000 0.280 236 Y C 2.293 178.175 175.900 -0.030 0.000 1.163 236 Y CA 1.669 59.664 58.100 -0.174 0.000 1.135 236 Y CB -0.692 37.398 38.460 -0.617 0.000 0.970 236 Y HN 0.378 nan 8.280 nan 0.000 0.498 237 W N 0.086 121.325 121.300 -0.103 0.000 2.318 237 W HA -0.324 4.336 4.660 0.001 0.000 0.313 237 W C 2.092 178.590 176.519 -0.035 0.000 1.221 237 W CA 2.471 59.755 57.345 -0.102 0.000 1.266 237 W CB -1.102 28.401 29.460 0.071 0.000 1.150 237 W HN 0.190 nan 8.180 nan 0.000 0.496 238 F N 0.537 120.354 119.950 -0.221 0.000 2.186 238 F HA -0.116 4.412 4.527 0.001 0.000 0.299 238 F C 2.075 177.671 175.800 -0.339 0.000 1.090 238 F CA 1.956 59.684 58.000 -0.454 0.000 1.307 238 F CB -0.594 38.318 39.000 -0.148 0.000 1.019 238 F HN -0.161 nan 8.300 nan 0.000 0.489 239 L N -0.760 120.349 121.223 -0.190 0.000 2.179 239 L HA -0.062 4.278 4.340 0.001 0.000 0.208 239 L C 1.827 178.470 176.870 -0.377 0.000 1.096 239 L CA 0.960 55.647 54.840 -0.255 0.000 0.779 239 L CB -0.335 41.645 42.059 -0.131 0.000 0.922 239 L HN 0.030 nan 8.230 nan 0.000 0.443 240 E N -1.076 118.796 120.200 -0.546 0.000 2.485 240 E HA 0.066 4.416 4.350 0.001 0.000 0.213 240 E C 1.499 177.814 176.600 -0.476 0.000 0.923 240 E CA 0.236 56.309 56.400 -0.545 0.000 1.054 240 E CB 0.709 29.930 29.700 -0.798 0.000 1.077 240 E HN 0.224 nan 8.360 nan 0.000 0.509 241 K N -0.150 119.927 120.400 -0.539 0.000 2.403 241 K HA 0.158 4.478 4.320 0.001 0.000 0.199 241 K C 0.603 176.933 176.600 -0.450 0.000 1.199 241 K CA -0.283 55.771 56.287 -0.388 0.000 0.924 241 K CB 0.039 32.410 32.500 -0.213 0.000 1.137 241 K HN -0.018 nan 8.250 nan 0.000 0.510 242 F N 3.866 123.248 119.950 -0.947 0.000 2.543 242 F HA 0.111 4.638 4.527 0.001 0.000 0.375 242 F C -0.118 175.349 175.800 -0.554 0.000 1.075 242 F CA 0.242 57.709 58.000 -0.888 0.000 1.225 242 F CB 0.396 38.576 39.000 -1.366 0.000 1.099 242 F HN -0.268 nan 8.300 nan 0.000 0.561 243 K N 4.431 124.171 120.400 -1.099 0.000 2.501 243 K HA 0.422 4.742 4.320 0.001 0.000 0.252 243 K C -1.120 174.935 176.600 -0.907 0.000 0.934 243 K CA -0.822 54.936 56.287 -0.881 0.000 0.797 243 K CB 2.098 34.322 32.500 -0.460 0.000 1.270 243 K HN 0.658 nan 8.250 nan 0.000 0.431 244 T N 0.425 114.552 114.554 -0.712 0.000 2.982 244 T HA 0.278 4.628 4.350 0.001 0.000 0.321 244 T C -0.704 173.856 174.700 -0.234 0.000 1.229 244 T CA -0.443 61.407 62.100 -0.417 0.000 1.044 244 T CB 1.140 69.802 68.868 -0.343 0.000 1.184 244 T HN 0.432 nan 8.240 nan 0.000 0.477 245 D N 1.371 121.685 120.400 -0.143 0.000 2.388 245 D HA 0.104 4.745 4.640 0.001 0.000 0.208 245 D C 0.827 177.099 176.300 -0.046 0.000 1.035 245 D CA 0.300 54.247 54.000 -0.087 0.000 0.875 245 D CB 0.628 41.385 40.800 -0.072 0.000 0.984 245 D HN 0.814 nan 8.370 nan 0.000 0.508 246 E N 0.743 120.922 120.200 -0.034 0.000 2.318 246 E HA 0.280 4.630 4.350 0.001 0.000 0.265 246 E C -0.399 176.218 176.600 0.028 0.000 1.069 246 E CA -0.448 55.952 56.400 -0.000 0.000 0.893 246 E CB 0.809 30.513 29.700 0.008 0.000 1.076 246 E HN -0.324 nan 8.360 nan 0.000 0.414 247 T N 1.210 115.789 114.554 0.040 0.000 2.928 247 T HA 0.207 4.557 4.350 0.001 0.000 0.305 247 T C -0.360 174.398 174.700 0.097 0.000 1.035 247 T CA -0.231 61.909 62.100 0.067 0.000 1.145 247 T CB 0.513 69.410 68.868 0.049 0.000 0.963 247 T HN 0.305 nan 8.240 nan 0.000 0.545 248 V N 4.811 124.812 119.914 0.145 0.000 2.638 248 V HA 0.554 4.674 4.120 0.001 0.000 0.306 248 V C -0.349 175.832 176.094 0.144 0.000 1.052 248 V CA -0.771 61.631 62.300 0.169 0.000 0.885 248 V CB 1.830 33.832 31.823 0.298 0.000 0.999 248 V HN 0.751 nan 8.190 nan 0.000 0.424 249 I N 4.129 124.764 120.570 0.108 0.000 2.499 249 I HA 0.537 4.708 4.170 0.001 0.000 0.288 249 I C -0.683 175.467 176.117 0.055 0.000 1.048 249 I CA -0.371 60.992 61.300 0.106 0.000 1.062 249 I CB 2.109 40.170 38.000 0.101 0.000 1.238 249 I HN 0.599 nan 8.210 nan 0.000 0.426 250 Q N 6.920 126.715 119.800 -0.009 0.000 2.275 250 Q HA 0.626 4.966 4.340 0.001 0.000 0.266 250 Q C -1.957 173.989 176.000 -0.090 0.000 1.002 250 Q CA -0.567 55.211 55.803 -0.042 0.000 0.761 250 Q CB 2.085 30.785 28.738 -0.063 0.000 1.255 250 Q HN 0.616 nan 8.270 nan 0.000 0.446 251 L N 2.126 123.337 121.223 -0.019 0.000 2.334 251 L HA 0.558 4.898 4.340 0.001 0.000 0.273 251 L C -0.507 176.372 176.870 0.015 0.000 1.013 251 L CA -0.993 53.846 54.840 -0.002 0.000 0.816 251 L CB 1.752 43.828 42.059 0.029 0.000 1.278 251 L HN 0.547 nan 8.230 nan 0.000 0.431 252 D N 1.088 121.489 120.400 0.001 0.000 2.349 252 D HA 0.165 4.806 4.640 0.001 0.000 0.232 252 D C -0.219 176.108 176.300 0.045 0.000 1.071 252 D CA -0.202 53.788 54.000 -0.016 0.000 0.832 252 D CB 1.312 42.084 40.800 -0.047 0.000 1.086 252 D HN 0.460 nan 8.370 nan 0.000 0.504 253 Y N 2.619 122.914 120.300 -0.008 0.000 2.507 253 Y HA 0.371 4.922 4.550 0.000 0.000 0.254 253 Y C 0.471 176.386 175.900 0.026 0.000 1.171 253 Y CA -0.616 57.486 58.100 0.005 0.000 1.238 253 Y CB 0.162 38.612 38.460 -0.016 0.000 1.148 253 Y HN 0.053 nan 8.280 nan 0.000 0.525 254 K N 0.000 120.341 120.400 -0.098 0.000 2.780 254 K HA 0.000 4.320 4.320 0.001 0.000 0.191 254 K CA 0.000 56.113 56.287 -0.290 0.000 0.838 254 K CB 0.000 32.425 32.500 -0.125 0.000 1.064 254 K HN 0.000 nan 8.250 nan 0.000 0.543