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 1lu2_1_B DATA FIRST_RESID 1 DATA SEQUENCE ANIQSFSFKN FNSPSFILQG DATVSSGKLQ LTKVKENGIP TPSSLGRAFY DATA SEQUENCE SSPIQIYDKS TGAVASWATS FTVKISAPSK ASFADGIAFA LVPVGSEPRR DATA SEQUENCE NGGYLGVFDS DVYNNSAQTV AVEFDTLSNS GWDPSMKHIG IDVNSIKSIA DATA SEQUENCE TVSWDLANGE NAEILITYNA ATSLLVASLV HPSRRTSYIL SERVDITNEL DATA SEQUENCE PEYVSVGFSA TTGLSEGYIE THDVLSWSFA SKLPDDSTAE PLDLASYLVR DATA SEQUENCE NVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.610 177.584 0.044 0.000 1.274 1 A CA 0.000 52.060 52.037 0.038 0.000 0.836 1 A CB 0.000 19.021 19.000 0.034 0.000 0.831 2 N N 0.348 119.080 118.700 0.053 0.000 2.399 2 N HA 0.738 5.468 4.740 -0.016 0.000 0.295 2 N C -1.182 174.371 175.510 0.072 0.000 1.048 2 N CA -0.441 52.647 53.050 0.062 0.000 0.886 2 N CB 1.662 40.191 38.487 0.069 0.000 1.185 2 N HN 0.557 nan 8.380 nan 0.000 0.487 3 I N 1.555 122.169 120.570 0.074 0.000 2.582 3 I HA 0.291 4.451 4.170 -0.016 0.000 0.292 3 I C -0.751 175.427 176.117 0.102 0.000 1.066 3 I CA -0.583 60.764 61.300 0.079 0.000 1.053 3 I CB 2.159 40.191 38.000 0.054 0.000 1.241 3 I HN 0.334 nan 8.210 nan 0.000 0.421 4 Q N 3.789 123.668 119.800 0.131 0.000 2.372 4 Q HA 0.753 5.084 4.340 -0.016 0.000 0.273 4 Q C -1.153 174.942 176.000 0.158 0.000 1.078 4 Q CA -0.772 55.138 55.803 0.178 0.000 0.806 4 Q CB 2.996 31.888 28.738 0.256 0.000 1.332 4 Q HN 0.783 nan 8.270 nan 0.000 0.435 5 S N 1.134 116.915 115.700 0.135 0.000 2.595 5 S HA 0.847 5.307 4.470 -0.016 0.000 0.270 5 S C -1.621 172.975 174.600 -0.007 0.000 1.145 5 S CA -0.739 57.454 58.200 -0.012 0.000 0.825 5 S CB 1.181 64.350 63.200 -0.051 0.000 1.107 5 S HN 0.632 nan 8.310 nan 0.000 0.461 6 F N -1.589 118.245 119.950 -0.192 0.000 2.741 6 F HA 0.879 5.402 4.527 -0.008 0.000 0.311 6 F C -0.828 174.730 175.800 -0.404 0.000 1.149 6 F CA -0.608 57.153 58.000 -0.397 0.000 0.930 6 F CB 1.299 39.942 39.000 -0.595 0.000 1.312 6 F HN 0.794 nan 8.300 nan 0.000 0.450 7 S N 1.279 116.753 115.700 -0.377 0.000 2.706 7 S HA 0.705 5.165 4.470 -0.016 0.000 0.270 7 S C -2.108 172.272 174.600 -0.367 0.000 1.163 7 S CA -0.385 57.664 58.200 -0.252 0.000 1.042 7 S CB 0.262 63.343 63.200 -0.200 0.000 1.079 7 S HN 0.567 nan 8.310 nan 0.000 0.474 8 F N 2.606 122.659 119.950 0.172 0.000 2.467 8 F HA 0.483 5.011 4.527 0.001 0.000 0.336 8 F C 1.123 176.873 175.800 -0.083 0.000 1.123 8 F CA -0.711 57.283 58.000 -0.009 0.000 0.964 8 F CB 2.151 41.057 39.000 -0.157 0.000 1.136 8 F HN 0.406 nan 8.300 nan 0.000 0.447 9 K N 1.076 121.525 120.400 0.082 0.000 2.367 9 K HA 0.175 4.485 4.320 -0.016 0.000 0.195 9 K C -0.073 176.546 176.600 0.033 0.000 1.060 9 K CA 0.010 56.343 56.287 0.077 0.000 1.022 9 K CB 0.093 32.636 32.500 0.071 0.000 0.894 9 K HN 0.749 nan 8.250 nan 0.000 0.540 10 N N -1.278 117.400 118.700 -0.038 0.000 2.238 10 N HA 0.360 5.090 4.740 -0.016 0.000 0.302 10 N C -0.350 175.064 175.510 -0.160 0.000 1.072 10 N CA -0.452 52.596 53.050 -0.004 0.000 0.792 10 N CB 1.089 39.617 38.487 0.068 0.000 1.425 10 N HN -0.113 nan 8.380 nan 0.000 0.478 11 F N 0.272 120.295 119.950 0.121 0.000 2.731 11 F HA 0.261 4.780 4.527 -0.013 0.000 0.298 11 F C 0.463 176.309 175.800 0.076 0.000 1.106 11 F CA -0.423 57.611 58.000 0.058 0.000 1.329 11 F CB -0.031 38.932 39.000 -0.062 0.000 1.100 11 F HN 0.449 nan 8.300 nan 0.000 0.592 12 N N 2.586 121.420 118.700 0.222 0.000 2.301 12 N HA 0.102 4.832 4.740 -0.016 0.000 0.267 12 N C 0.042 175.663 175.510 0.185 0.000 1.304 12 N CA 0.982 54.137 53.050 0.175 0.000 0.851 12 N CB 0.313 38.873 38.487 0.122 0.000 1.070 12 N HN 0.249 nan 8.380 nan 0.000 0.483 13 S N 0.152 115.968 115.700 0.193 0.000 2.758 13 S HA 0.086 4.546 4.470 -0.016 0.000 0.278 13 S C -2.877 171.800 174.600 0.128 0.000 0.905 13 S CA -0.996 57.291 58.200 0.145 0.000 0.960 13 S CB 0.745 64.003 63.200 0.098 0.000 1.211 13 S HN 0.305 nan 8.310 nan 0.000 0.462 14 P HA 0.178 nan 4.420 nan 0.000 0.245 14 P C 1.010 178.213 177.300 -0.161 0.000 1.212 14 P CA 0.559 63.637 63.100 -0.036 0.000 0.774 14 P CB -0.380 31.295 31.700 -0.042 0.000 0.999 15 S N -1.087 114.423 115.700 -0.317 0.000 2.555 15 S HA 0.051 4.511 4.470 -0.016 0.000 0.230 15 S C 0.389 174.415 174.600 -0.958 0.000 0.978 15 S CA 0.300 58.092 58.200 -0.679 0.000 0.934 15 S CB -0.736 61.979 63.200 -0.808 0.000 0.766 15 S HN 0.052 nan 8.310 nan 0.000 0.533 16 F N 0.326 120.220 119.950 -0.093 0.000 2.579 16 F HA 0.602 5.118 4.527 -0.019 0.000 0.324 16 F C -0.086 175.705 175.800 -0.014 0.000 1.058 16 F CA -1.545 56.440 58.000 -0.025 0.000 0.944 16 F CB 1.060 40.081 39.000 0.035 0.000 1.245 16 F HN -0.139 nan 8.300 nan 0.000 0.477 17 I N 3.434 124.140 120.570 0.227 0.000 2.354 17 I HA 0.312 4.472 4.170 -0.016 0.000 0.286 17 I C -0.957 175.262 176.117 0.170 0.000 1.007 17 I CA -0.245 61.147 61.300 0.153 0.000 1.167 17 I CB 0.792 38.877 38.000 0.142 0.000 1.320 17 I HN 0.300 nan 8.210 nan 0.000 0.458 18 L N 6.899 128.184 121.223 0.102 0.000 2.325 18 L HA 0.541 4.871 4.340 -0.016 0.000 0.279 18 L C -0.272 176.627 176.870 0.049 0.000 1.054 18 L CA -0.534 54.338 54.840 0.052 0.000 0.804 18 L CB 1.200 43.271 42.059 0.019 0.000 1.200 18 L HN 0.548 nan 8.230 nan 0.000 0.436 19 Q N 0.732 120.553 119.800 0.034 0.000 2.456 19 Q HA 0.600 4.930 4.340 -0.016 0.000 0.283 19 Q C 0.240 176.241 176.000 0.002 0.000 1.084 19 Q CA -0.270 55.552 55.803 0.033 0.000 0.801 19 Q CB 2.577 31.360 28.738 0.076 0.000 1.434 19 Q HN 0.818 nan 8.270 nan 0.000 0.419 20 G N 1.673 110.473 108.800 -0.000 0.000 2.574 20 G HA2 -0.304 3.646 3.960 -0.016 0.000 0.286 20 G HA3 -0.304 3.646 3.960 -0.016 0.000 0.286 20 G C -0.164 174.727 174.900 -0.015 0.000 1.212 20 G CA 0.399 45.493 45.100 -0.009 0.000 0.979 20 G HN 0.758 nan 8.290 nan 0.000 0.557 21 D N 1.942 122.328 120.400 -0.022 0.000 2.328 21 D HA 0.438 5.068 4.640 -0.016 0.000 0.221 21 D C 1.370 177.646 176.300 -0.039 0.000 1.072 21 D CA 0.803 54.789 54.000 -0.023 0.000 0.850 21 D CB -0.135 40.657 40.800 -0.014 0.000 0.922 21 D HN 0.861 nan 8.370 nan 0.000 0.516 22 A N 0.669 123.456 122.820 -0.055 0.000 2.511 22 A HA 0.374 4.684 4.320 -0.016 0.000 0.242 22 A C 0.664 178.205 177.584 -0.071 0.000 1.069 22 A CA 0.390 52.375 52.037 -0.086 0.000 0.763 22 A CB 0.454 19.388 19.000 -0.109 0.000 1.001 22 A HN 0.101 nan 8.150 nan 0.000 0.498 23 T N 0.469 114.968 114.554 -0.091 0.000 2.792 23 T HA 0.522 4.862 4.350 -0.016 0.000 0.303 23 T C -1.539 173.103 174.700 -0.097 0.000 1.310 23 T CA -0.392 61.668 62.100 -0.068 0.000 1.007 23 T CB 1.196 70.039 68.868 -0.042 0.000 1.335 23 T HN 0.827 nan 8.240 nan 0.000 0.504 24 V N 3.401 123.281 119.914 -0.056 0.000 2.444 24 V HA 0.792 4.902 4.120 -0.016 0.000 0.294 24 V C -0.372 175.719 176.094 -0.004 0.000 1.022 24 V CA -0.530 61.743 62.300 -0.046 0.000 0.850 24 V CB 1.277 33.106 31.823 0.010 0.000 0.992 24 V HN 1.058 nan 8.190 nan 0.000 0.426 25 S N 2.450 118.149 115.700 -0.002 0.000 2.572 25 S HA 0.593 5.053 4.470 -0.016 0.000 0.274 25 S C -0.082 174.538 174.600 0.033 0.000 1.150 25 S CA 0.005 58.215 58.200 0.016 0.000 0.944 25 S CB 1.915 65.116 63.200 0.002 0.000 1.071 25 S HN 1.016 nan 8.310 nan 0.000 0.479 26 S N 1.898 117.626 115.700 0.047 0.000 3.635 26 S HA -0.114 4.347 4.470 -0.016 0.000 0.328 26 S C 1.404 176.056 174.600 0.087 0.000 1.135 26 S CA 1.443 59.677 58.200 0.056 0.000 0.942 26 S CB -1.639 61.586 63.200 0.042 0.000 0.930 26 S HN 2.669 nan 8.310 nan 0.000 0.512 27 G N -0.447 108.421 108.800 0.113 0.000 2.189 27 G HA2 -0.380 3.571 3.960 -0.016 0.000 0.267 27 G HA3 -0.380 3.571 3.960 -0.016 0.000 0.267 27 G C -0.098 174.973 174.900 0.286 0.000 0.975 27 G CA 1.436 46.646 45.100 0.183 0.000 0.644 27 G HN 1.664 nan 8.290 nan 0.000 0.537 28 K N -0.957 119.543 120.400 0.166 0.000 2.166 28 K HA 0.847 5.157 4.320 -0.016 0.000 0.245 28 K C -0.277 176.223 176.600 -0.166 0.000 0.967 28 K CA -0.925 55.428 56.287 0.110 0.000 0.863 28 K CB 2.271 34.801 32.500 0.051 0.000 1.107 28 K HN 1.049 nan 8.250 nan 0.000 0.436 29 L N 1.710 122.606 121.223 -0.544 0.000 2.261 29 L HA 0.316 4.646 4.340 -0.016 0.000 0.289 29 L C -0.354 176.275 176.870 -0.401 0.000 1.059 29 L CA 0.079 54.509 54.840 -0.684 0.000 0.816 29 L CB 0.365 41.675 42.059 -1.247 0.000 1.191 29 L HN 0.789 nan 8.230 nan 0.000 0.431 30 Q N 5.409 125.055 119.800 -0.257 0.000 2.430 30 Q HA 0.247 4.577 4.340 -0.016 0.000 0.245 30 Q C 0.830 176.740 176.000 -0.149 0.000 1.021 30 Q CA -0.235 55.473 55.803 -0.158 0.000 0.867 30 Q CB 1.354 30.037 28.738 -0.091 0.000 1.210 30 Q HN 0.795 nan 8.270 nan 0.000 0.487 31 L N 0.889 122.020 121.223 -0.154 0.000 2.141 31 L HA -0.077 4.253 4.340 -0.016 0.000 0.209 31 L C 1.256 178.071 176.870 -0.090 0.000 1.094 31 L CA 1.018 55.767 54.840 -0.152 0.000 0.763 31 L CB -0.184 41.756 42.059 -0.199 0.000 0.908 31 L HN 0.581 nan 8.230 nan 0.000 0.437 32 T N -3.446 111.098 114.554 -0.017 0.000 2.930 32 T HA 0.372 4.713 4.350 -0.016 0.000 0.290 32 T C -0.391 174.323 174.700 0.022 0.000 1.052 32 T CA -0.995 61.115 62.100 0.016 0.000 1.017 32 T CB 2.374 71.301 68.868 0.099 0.000 1.137 32 T HN -0.154 nan 8.240 nan 0.000 0.511 33 K N 0.480 120.892 120.400 0.021 0.000 2.436 33 K HA 0.458 4.768 4.320 -0.016 0.000 0.275 33 K C -1.211 175.401 176.600 0.019 0.000 0.999 33 K CA -0.227 56.069 56.287 0.014 0.000 0.980 33 K CB 0.092 32.600 32.500 0.014 0.000 0.919 33 K HN 0.510 nan 8.250 nan 0.000 0.484 34 V N 3.362 123.281 119.914 0.008 0.000 2.686 34 V HA 0.204 4.314 4.120 -0.016 0.000 0.306 34 V C -0.550 175.545 176.094 0.001 0.000 1.065 34 V CA -1.020 61.282 62.300 0.004 0.000 0.894 34 V CB 1.966 33.788 31.823 -0.001 0.000 1.004 34 V HN 0.779 nan 8.190 nan 0.000 0.424 35 K N 1.837 122.237 120.400 -0.000 0.000 2.143 35 K HA 0.386 4.696 4.320 -0.016 0.000 0.239 35 K C 1.671 178.269 176.600 -0.003 0.000 1.048 35 K CA 0.389 56.675 56.287 -0.001 0.000 0.867 35 K CB 0.692 33.190 32.500 -0.003 0.000 1.088 35 K HN 1.057 nan 8.250 nan 0.000 0.510 36 E N 1.207 121.406 120.200 -0.002 0.000 2.110 36 E HA -0.216 4.124 4.350 -0.016 0.000 0.193 36 E C 1.513 178.111 176.600 -0.003 0.000 0.988 36 E CA 1.711 58.110 56.400 -0.002 0.000 0.804 36 E CB -0.924 28.776 29.700 -0.001 0.000 0.745 36 E HN 0.670 nan 8.360 nan 0.000 0.458 37 N N -0.340 118.357 118.700 -0.005 0.000 2.571 37 N HA 0.131 4.861 4.740 -0.016 0.000 0.189 37 N C 1.593 177.098 175.510 -0.009 0.000 1.154 37 N CA 1.318 54.364 53.050 -0.007 0.000 0.907 37 N CB 0.424 38.906 38.487 -0.009 0.000 0.977 37 N HN 0.871 nan 8.380 nan 0.000 0.449 38 G N 0.912 109.707 108.800 -0.009 0.000 2.195 38 G HA2 -0.271 3.679 3.960 -0.016 0.000 0.246 38 G HA3 -0.271 3.679 3.960 -0.016 0.000 0.246 38 G C 0.170 175.061 174.900 -0.015 0.000 0.984 38 G CA 0.192 45.285 45.100 -0.010 0.000 0.633 38 G HN 0.663 nan 8.290 nan 0.000 0.525 39 I N -0.266 120.294 120.570 -0.017 0.000 2.575 39 I HA 0.625 4.785 4.170 -0.016 0.000 0.285 39 I C -1.776 174.332 176.117 -0.015 0.000 1.085 39 I CA -2.298 58.989 61.300 -0.023 0.000 1.403 39 I CB 0.733 38.717 38.000 -0.027 0.000 1.409 39 I HN -0.107 nan 8.210 nan 0.000 0.557 40 P HA 0.188 nan 4.420 nan 0.000 0.271 40 P C -0.637 176.669 177.300 0.010 0.000 1.244 40 P CA -0.182 62.920 63.100 0.003 0.000 0.793 40 P CB 0.584 32.285 31.700 0.001 0.000 0.984 41 T N 1.231 115.802 114.554 0.028 0.000 2.876 41 T HA 0.528 4.868 4.350 -0.016 0.000 0.289 41 T C -2.599 172.131 174.700 0.049 0.000 1.014 41 T CA -1.641 60.478 62.100 0.030 0.000 0.986 41 T CB 1.181 70.064 68.868 0.025 0.000 1.021 41 T HN 0.200 nan 8.240 nan 0.000 0.458 42 P HA 0.298 nan 4.420 nan 0.000 0.274 42 P C -0.011 177.326 177.300 0.062 0.000 1.246 42 P CA -0.172 62.969 63.100 0.068 0.000 0.795 42 P CB 0.356 32.096 31.700 0.067 0.000 1.006 43 S N -2.126 113.617 115.700 0.071 0.000 3.445 43 S HA -0.172 4.288 4.470 -0.016 0.000 0.319 43 S C 0.585 175.215 174.600 0.050 0.000 1.209 43 S CA 1.118 59.355 58.200 0.061 0.000 0.934 43 S CB -1.863 61.367 63.200 0.049 0.000 0.999 43 S HN 0.691 nan 8.310 nan 0.000 0.582 44 S N -0.057 115.675 115.700 0.053 0.000 2.617 44 S HA 0.795 5.255 4.470 -0.016 0.000 0.269 44 S C -0.361 174.252 174.600 0.022 0.000 1.292 44 S CA -0.393 57.829 58.200 0.036 0.000 1.010 44 S CB 1.044 64.269 63.200 0.042 0.000 0.944 44 S HN 0.557 nan 8.310 nan 0.000 0.536 45 L N 2.243 123.467 121.223 0.001 0.000 2.641 45 L HA 0.695 5.025 4.340 -0.016 0.000 0.261 45 L C -0.637 176.212 176.870 -0.035 0.000 0.926 45 L CA -0.106 54.723 54.840 -0.019 0.000 0.917 45 L CB 1.350 43.408 42.059 -0.000 0.000 1.361 45 L HN 0.817 nan 8.230 nan 0.000 0.417 46 G N 4.100 112.859 108.800 -0.068 0.000 2.682 46 G HA2 0.731 4.681 3.960 -0.016 0.000 0.300 46 G HA3 0.731 4.681 3.960 -0.016 0.000 0.300 46 G C -1.745 173.087 174.900 -0.114 0.000 1.391 46 G CA -0.674 44.378 45.100 -0.079 0.000 0.990 46 G HN 0.536 nan 8.290 nan 0.000 0.501 47 R N -0.328 120.106 120.500 -0.109 0.000 2.867 47 R HA 0.866 5.197 4.340 -0.016 0.000 0.268 47 R C -1.139 174.996 176.300 -0.275 0.000 1.014 47 R CA -1.031 54.946 56.100 -0.204 0.000 0.946 47 R CB 2.629 32.920 30.300 -0.015 0.000 1.208 47 R HN 0.901 nan 8.270 nan 0.000 0.477 48 A N 1.598 124.045 122.820 -0.623 0.000 2.512 48 A HA 0.665 4.975 4.320 -0.016 0.000 0.294 48 A C -1.640 175.517 177.584 -0.712 0.000 1.054 48 A CA -0.620 51.166 52.037 -0.419 0.000 0.756 48 A CB 0.836 19.668 19.000 -0.280 0.000 1.293 48 A HN 0.512 nan 8.150 nan 0.000 0.395 49 F N 0.472 120.480 119.950 0.097 0.000 2.603 49 F HA 0.562 5.078 4.527 -0.018 0.000 0.317 49 F C -0.196 175.789 175.800 0.309 0.000 1.066 49 F CA -0.804 57.287 58.000 0.152 0.000 0.941 49 F CB 1.379 40.383 39.000 0.007 0.000 1.291 49 F HN 0.624 nan 8.300 nan 0.000 0.472 50 Y N 1.357 121.861 120.300 0.340 0.000 2.511 50 Y HA 0.117 4.661 4.550 -0.010 0.000 0.332 50 Y C 1.533 177.404 175.900 -0.049 0.000 1.177 50 Y CA -0.423 57.673 58.100 -0.007 0.000 1.422 50 Y CB 1.149 39.438 38.460 -0.284 0.000 1.271 50 Y HN 0.651 nan 8.280 nan 0.000 0.550 51 S N 1.357 116.693 115.700 -0.606 0.000 2.500 51 S HA -0.073 4.387 4.470 -0.016 0.000 0.239 51 S C 0.799 175.143 174.600 -0.426 0.000 0.989 51 S CA 0.572 58.506 58.200 -0.443 0.000 0.951 51 S CB -0.244 62.690 63.200 -0.443 0.000 0.759 51 S HN 0.462 nan 8.310 nan 0.000 0.523 52 S N 2.962 118.310 115.700 -0.588 0.000 2.437 52 S HA 0.562 5.022 4.470 -0.016 0.000 0.305 52 S C -2.833 171.777 174.600 0.016 0.000 1.109 52 S CA -1.974 56.090 58.200 -0.226 0.000 1.099 52 S CB 0.608 63.714 63.200 -0.157 0.000 1.004 52 S HN 0.062 nan 8.310 nan 0.000 0.475 53 P HA 0.330 nan 4.420 nan 0.000 0.272 53 P C -0.961 176.421 177.300 0.137 0.000 1.223 53 P CA -0.220 62.910 63.100 0.051 0.000 0.784 53 P CB 0.409 32.118 31.700 0.015 0.000 0.923 54 I N 1.133 121.776 120.570 0.121 0.000 2.530 54 I HA 0.262 4.422 4.170 -0.016 0.000 0.297 54 I C 0.338 176.489 176.117 0.057 0.000 1.011 54 I CA -0.579 60.797 61.300 0.127 0.000 1.107 54 I CB 1.904 39.961 38.000 0.095 0.000 1.285 54 I HN 0.256 nan 8.210 nan 0.000 0.436 55 Q N 5.231 125.029 119.800 -0.003 0.000 2.349 55 Q HA 0.277 4.607 4.340 -0.016 0.000 0.254 55 Q C 0.243 176.143 176.000 -0.166 0.000 0.980 55 Q CA -0.380 55.240 55.803 -0.305 0.000 0.924 55 Q CB 0.836 29.361 28.738 -0.355 0.000 1.209 55 Q HN 0.574 nan 8.270 nan 0.000 0.445 56 I N 4.518 124.964 120.570 -0.207 0.000 2.617 56 I HA -0.038 4.122 4.170 -0.016 0.000 0.256 56 I C 0.278 176.498 176.117 0.172 0.000 1.167 56 I CA 1.059 62.371 61.300 0.020 0.000 1.469 56 I CB -1.216 36.828 38.000 0.073 0.000 1.098 56 I HN 0.631 nan 8.210 nan 0.000 0.436 57 Y N -2.222 118.024 120.300 -0.091 0.000 2.774 57 Y HA 0.546 5.085 4.550 -0.018 0.000 0.346 57 Y C -1.289 174.550 175.900 -0.102 0.000 1.222 57 Y CA -1.823 56.248 58.100 -0.050 0.000 1.088 57 Y CB 0.706 39.160 38.460 -0.009 0.000 1.354 57 Y HN -0.094 nan 8.280 nan 0.000 0.455 58 D N 1.066 121.554 120.400 0.147 0.000 2.549 58 D HA 0.295 4.925 4.640 -0.016 0.000 0.251 58 D C 0.487 176.891 176.300 0.173 0.000 1.153 58 D CA 0.320 54.348 54.000 0.046 0.000 0.861 58 D CB 2.228 43.042 40.800 0.023 0.000 1.207 58 D HN 1.012 nan 8.370 nan 0.000 0.543 59 K N 1.888 122.391 120.400 0.173 0.000 2.063 59 K HA -0.165 4.145 4.320 -0.016 0.000 0.208 59 K C 1.894 178.555 176.600 0.102 0.000 1.048 59 K CA 2.232 58.626 56.287 0.177 0.000 0.928 59 K CB -1.092 31.502 32.500 0.157 0.000 0.713 59 K HN 0.576 nan 8.250 nan 0.000 0.442 60 S N 0.937 116.682 115.700 0.075 0.000 2.353 60 S HA -0.203 4.258 4.470 -0.016 0.000 0.222 60 S C 2.446 177.078 174.600 0.053 0.000 1.035 60 S CA 2.105 60.339 58.200 0.056 0.000 1.025 60 S CB -0.868 62.360 63.200 0.047 0.000 0.902 60 S HN 0.873 nan 8.310 nan 0.000 0.440 61 T N -2.072 112.516 114.554 0.057 0.000 3.054 61 T HA 0.424 4.765 4.350 -0.016 0.000 0.259 61 T C 1.632 176.365 174.700 0.055 0.000 1.092 61 T CA 0.974 63.104 62.100 0.051 0.000 1.121 61 T CB -0.246 68.651 68.868 0.048 0.000 0.912 61 T HN 1.016 nan 8.240 nan 0.000 0.489 62 G N 1.276 110.120 108.800 0.072 0.000 2.157 62 G HA2 -0.032 3.918 3.960 -0.016 0.000 0.248 62 G HA3 -0.032 3.918 3.960 -0.016 0.000 0.248 62 G C 0.253 175.196 174.900 0.072 0.000 0.979 62 G CA -0.021 45.118 45.100 0.065 0.000 0.650 62 G HN 1.219 nan 8.290 nan 0.000 0.529 63 A N -0.289 122.583 122.820 0.087 0.000 2.401 63 A HA 0.722 5.032 4.320 -0.016 0.000 0.259 63 A C 0.245 177.912 177.584 0.138 0.000 1.103 63 A CA 0.278 52.370 52.037 0.092 0.000 0.789 63 A CB 1.200 20.246 19.000 0.077 0.000 1.035 63 A HN 1.183 nan 8.150 nan 0.000 0.491 64 V N 1.904 121.900 119.914 0.136 0.000 2.540 64 V HA 0.617 4.727 4.120 -0.016 0.000 0.302 64 V C 0.621 176.834 176.094 0.198 0.000 1.035 64 V CA -0.431 61.983 62.300 0.190 0.000 0.873 64 V CB 1.436 33.358 31.823 0.164 0.000 0.992 64 V HN 1.205 nan 8.190 nan 0.000 0.428 65 A N 3.349 126.317 122.820 0.247 0.000 2.340 65 A HA 0.709 5.019 4.320 -0.016 0.000 0.268 65 A C 0.303 178.090 177.584 0.339 0.000 1.100 65 A CA -0.162 52.031 52.037 0.261 0.000 0.803 65 A CB 0.523 19.687 19.000 0.274 0.000 1.043 65 A HN 0.749 nan 8.150 nan 0.000 0.488 66 S N 2.278 118.110 115.700 0.219 0.000 2.451 66 S HA 0.701 5.161 4.470 -0.016 0.000 0.301 66 S C -0.620 174.035 174.600 0.092 0.000 1.116 66 S CA -0.473 57.781 58.200 0.089 0.000 1.093 66 S CB 0.443 63.625 63.200 -0.030 0.000 1.017 66 S HN 0.718 nan 8.310 nan 0.000 0.482 67 W N 0.829 122.131 121.300 0.004 0.000 3.040 67 W HA 0.877 5.521 4.660 -0.026 0.000 0.344 67 W C -1.222 175.120 176.519 -0.295 0.000 1.201 67 W CA -1.419 55.799 57.345 -0.211 0.000 1.119 67 W CB 1.098 30.454 29.460 -0.174 0.000 1.478 67 W HN 0.733 nan 8.180 nan 0.000 0.586 68 A N 0.920 123.617 122.820 -0.204 0.000 2.577 68 A HA 0.631 4.941 4.320 -0.016 0.000 0.297 68 A C -1.563 175.835 177.584 -0.310 0.000 1.060 68 A CA -0.354 51.487 52.037 -0.327 0.000 0.697 68 A CB 1.720 20.307 19.000 -0.689 0.000 1.281 68 A HN 0.680 nan 8.150 nan 0.000 0.402 69 T N 0.298 114.857 114.554 0.009 0.000 2.900 69 T HA 0.828 5.168 4.350 -0.016 0.000 0.303 69 T C -0.944 173.952 174.700 0.327 0.000 1.142 69 T CA 0.329 62.590 62.100 0.269 0.000 1.007 69 T CB 1.343 70.474 68.868 0.438 0.000 1.156 69 T HN 2.136 nan 8.240 nan 0.000 0.490 70 S N 2.533 118.546 115.700 0.522 0.000 2.543 70 S HA 0.874 5.334 4.470 -0.016 0.000 0.271 70 S C -1.304 173.631 174.600 0.559 0.000 1.148 70 S CA -0.863 57.533 58.200 0.328 0.000 0.914 70 S CB 1.141 64.487 63.200 0.244 0.000 1.096 70 S HN 0.895 nan 8.310 nan 0.000 0.471 71 F N -1.588 118.531 119.950 0.282 0.000 2.693 71 F HA 0.821 5.336 4.527 -0.020 0.000 0.309 71 F C -1.000 174.846 175.800 0.077 0.000 1.129 71 F CA -0.925 57.238 58.000 0.273 0.000 0.948 71 F CB 1.143 40.332 39.000 0.315 0.000 1.315 71 F HN 0.458 nan 8.300 nan 0.000 0.447 72 T N 2.483 117.156 114.554 0.199 0.000 2.786 72 T HA 0.631 4.971 4.350 -0.016 0.000 0.283 72 T C -0.611 174.124 174.700 0.058 0.000 0.992 72 T CA -0.634 61.494 62.100 0.047 0.000 0.954 72 T CB 1.201 70.112 68.868 0.071 0.000 0.934 72 T HN 0.856 nan 8.240 nan 0.000 0.440 73 V N 0.961 120.865 119.914 -0.016 0.000 2.769 73 V HA 0.759 4.869 4.120 -0.016 0.000 0.312 73 V C -0.432 175.657 176.094 -0.008 0.000 1.058 73 V CA -1.024 61.256 62.300 -0.035 0.000 0.952 73 V CB 2.002 33.787 31.823 -0.063 0.000 1.019 73 V HN 0.744 nan 8.190 nan 0.000 0.445 74 K N 3.741 124.139 120.400 -0.003 0.000 2.535 74 K HA 0.594 4.904 4.320 -0.016 0.000 0.253 74 K C -1.585 175.022 176.600 0.012 0.000 0.953 74 K CA -0.577 55.726 56.287 0.028 0.000 0.863 74 K CB 1.567 34.082 32.500 0.025 0.000 1.111 74 K HN 0.859 nan 8.250 nan 0.000 0.431 75 I N 2.809 123.408 120.570 0.048 0.000 2.339 75 I HA 0.228 4.388 4.170 -0.016 0.000 0.290 75 I C -0.385 175.789 176.117 0.095 0.000 0.994 75 I CA -0.519 60.794 61.300 0.021 0.000 1.191 75 I CB 1.894 39.929 38.000 0.059 0.000 1.343 75 I HN 0.420 nan 8.210 nan 0.000 0.458 76 S N 4.667 120.398 115.700 0.050 0.000 2.521 76 S HA 0.801 5.262 4.470 -0.016 0.000 0.295 76 S C -0.490 174.099 174.600 -0.018 0.000 1.098 76 S CA -0.704 57.531 58.200 0.058 0.000 0.999 76 S CB 2.105 65.308 63.200 0.005 0.000 1.034 76 S HN 0.704 nan 8.310 nan 0.000 0.483 77 A N 3.484 126.227 122.820 -0.129 0.000 2.342 77 A HA 0.863 5.173 4.320 -0.016 0.000 0.323 77 A C -2.839 174.589 177.584 -0.259 0.000 1.125 77 A CA -2.054 49.777 52.037 -0.344 0.000 0.785 77 A CB 0.216 18.641 19.000 -0.958 0.000 1.221 77 A HN 0.524 nan 8.150 nan 0.000 0.463 78 P HA 0.073 nan 4.420 nan 0.000 0.266 78 P C 1.155 178.353 177.300 -0.170 0.000 1.195 78 P CA 0.586 63.596 63.100 -0.150 0.000 0.768 78 P CB 0.582 32.209 31.700 -0.122 0.000 0.838 79 S N 2.553 118.179 115.700 -0.123 0.000 1.997 79 S HA -0.377 4.084 4.470 -0.016 0.000 0.506 79 S C 1.694 176.211 174.600 -0.138 0.000 0.944 79 S CA 2.361 60.494 58.200 -0.112 0.000 3.123 79 S CB -2.109 61.041 63.200 -0.082 0.000 2.202 79 S HN 0.681 nan 8.310 nan 0.000 0.542 80 K N 1.627 121.949 120.400 -0.129 0.000 2.504 80 K HA 0.745 5.055 4.320 -0.016 0.000 0.199 80 K C 0.563 177.050 176.600 -0.188 0.000 1.028 80 K CA 0.562 56.766 56.287 -0.138 0.000 1.164 80 K CB -0.943 31.494 32.500 -0.105 0.000 0.877 80 K HN 1.013 nan 8.250 nan 0.000 0.508 81 A N -0.084 122.595 122.820 -0.235 0.000 2.293 81 A HA 0.655 4.965 4.320 -0.016 0.000 0.302 81 A C 0.349 177.691 177.584 -0.404 0.000 1.119 81 A CA -0.273 51.583 52.037 -0.301 0.000 0.823 81 A CB 0.863 19.704 19.000 -0.265 0.000 1.097 81 A HN 0.284 nan 8.150 nan 0.000 0.491 82 S N -0.458 114.970 115.700 -0.452 0.000 2.652 82 S HA 0.636 5.096 4.470 -0.016 0.000 0.270 82 S C -0.478 173.944 174.600 -0.296 0.000 1.243 82 S CA -0.244 57.722 58.200 -0.391 0.000 0.999 82 S CB 0.052 62.955 63.200 -0.494 0.000 0.973 82 S HN 0.380 nan 8.310 nan 0.000 0.544 83 F N 1.458 121.398 119.950 -0.017 0.000 2.382 83 F HA 0.634 5.152 4.527 -0.016 0.000 0.331 83 F C 0.700 176.591 175.800 0.151 0.000 1.121 83 F CA 0.120 58.140 58.000 0.032 0.000 1.183 83 F CB 0.967 39.958 39.000 -0.015 0.000 1.207 83 F HN 0.643 nan 8.300 nan 0.000 0.555 84 A N 1.943 124.986 122.820 0.371 0.000 2.598 84 A HA 0.270 4.580 4.320 -0.016 0.000 0.302 84 A C -0.508 177.263 177.584 0.311 0.000 0.955 84 A CA -0.707 51.517 52.037 0.312 0.000 0.734 84 A CB 0.357 19.551 19.000 0.324 0.000 1.192 84 A HN 0.647 nan 8.150 nan 0.000 0.391 85 D N 0.056 120.638 120.400 0.303 0.000 2.423 85 D HA 0.430 5.061 4.640 -0.016 0.000 0.212 85 D C 0.846 177.301 176.300 0.257 0.000 1.060 85 D CA 1.893 56.036 54.000 0.238 0.000 0.872 85 D CB 1.240 42.149 40.800 0.181 0.000 1.012 85 D HN 1.772 nan 8.370 nan 0.000 0.503 86 G N 0.735 109.743 108.800 0.347 0.000 2.347 86 G HA2 0.083 4.034 3.960 -0.016 0.000 0.477 86 G HA3 0.083 4.034 3.960 -0.016 0.000 0.477 86 G C -1.720 173.327 174.900 0.246 0.000 1.349 86 G CA -0.559 44.761 45.100 0.366 0.000 1.000 86 G HN 0.126 nan 8.290 nan 0.000 0.605 87 I N 0.003 120.758 120.570 0.309 0.000 2.689 87 I HA 0.866 5.026 4.170 -0.016 0.000 0.299 87 I C -0.107 176.211 176.117 0.334 0.000 1.059 87 I CA -0.839 60.588 61.300 0.212 0.000 1.055 87 I CB 1.941 40.080 38.000 0.231 0.000 1.243 87 I HN 1.642 nan 8.210 nan 0.000 0.425 88 A N 5.817 128.788 122.820 0.251 0.000 2.422 88 A HA 0.588 4.898 4.320 -0.016 0.000 0.302 88 A C -1.625 176.129 177.584 0.283 0.000 1.041 88 A CA -0.426 51.793 52.037 0.304 0.000 0.708 88 A CB 1.069 20.181 19.000 0.186 0.000 1.257 88 A HN 0.655 nan 8.150 nan 0.000 0.414 89 F N 2.592 122.711 119.950 0.282 0.000 2.411 89 F HA 0.666 5.184 4.527 -0.015 0.000 0.350 89 F C 0.239 176.092 175.800 0.088 0.000 1.114 89 F CA 0.084 58.157 58.000 0.121 0.000 1.135 89 F CB 0.860 40.035 39.000 0.290 0.000 1.120 89 F HN 0.843 nan 8.300 nan 0.000 0.495 90 A N 5.853 128.207 122.820 -0.775 0.000 2.469 90 A HA 0.792 5.102 4.320 -0.016 0.000 0.299 90 A C -2.027 175.276 177.584 -0.468 0.000 1.098 90 A CA -0.757 51.032 52.037 -0.414 0.000 0.737 90 A CB 1.425 20.317 19.000 -0.180 0.000 1.312 90 A HN 0.699 nan 8.150 nan 0.000 0.414 91 L N 1.730 122.822 121.223 -0.219 0.000 2.324 91 L HA 0.542 4.872 4.340 -0.016 0.000 0.274 91 L C 0.004 176.792 176.870 -0.137 0.000 1.012 91 L CA -0.275 54.459 54.840 -0.178 0.000 0.859 91 L CB 1.366 43.356 42.059 -0.115 0.000 1.224 91 L HN 0.702 nan 8.230 nan 0.000 0.429 92 V N 1.588 121.391 119.914 -0.185 0.000 3.019 92 V HA 0.814 4.924 4.120 -0.016 0.000 0.317 92 V C -2.614 173.339 176.094 -0.234 0.000 1.094 92 V CA -2.810 59.354 62.300 -0.227 0.000 1.000 92 V CB 1.782 33.413 31.823 -0.320 0.000 1.060 92 V HN 0.394 nan 8.190 nan 0.000 0.443 93 P HA 0.203 nan 4.420 nan 0.000 0.268 93 P C 1.120 178.290 177.300 -0.217 0.000 1.205 93 P CA 0.036 63.041 63.100 -0.158 0.000 0.771 93 P CB 0.808 32.434 31.700 -0.124 0.000 0.858 94 V N 3.254 123.067 119.914 -0.169 0.000 2.250 94 V HA -0.274 3.837 4.120 -0.016 0.000 0.253 94 V C 2.348 178.312 176.094 -0.217 0.000 1.065 94 V CA 2.834 65.020 62.300 -0.190 0.000 1.039 94 V CB -1.686 30.058 31.823 -0.132 0.000 0.647 94 V HN 0.870 nan 8.190 nan 0.000 0.446 95 G N -1.191 107.504 108.800 -0.174 0.000 2.712 95 G HA2 -0.067 3.883 3.960 -0.016 0.000 0.212 95 G HA3 -0.067 3.883 3.960 -0.016 0.000 0.212 95 G C 0.807 175.601 174.900 -0.177 0.000 1.142 95 G CA 0.682 45.686 45.100 -0.160 0.000 0.789 95 G HN 0.533 nan 8.290 nan 0.000 0.535 96 S N 0.484 116.056 115.700 -0.213 0.000 2.806 96 S HA -0.061 4.399 4.470 -0.016 0.000 0.334 96 S C 0.026 174.517 174.600 -0.181 0.000 1.226 96 S CA 0.420 58.492 58.200 -0.213 0.000 1.017 96 S CB 0.322 63.351 63.200 -0.286 0.000 0.712 96 S HN 0.305 nan 8.310 nan 0.000 0.491 97 E N 3.916 124.040 120.200 -0.125 0.000 2.235 97 E HA 0.539 4.879 4.350 -0.016 0.000 0.265 97 E C -2.325 174.237 176.600 -0.065 0.000 0.940 97 E CA -2.237 54.115 56.400 -0.081 0.000 0.819 97 E CB 0.937 30.598 29.700 -0.066 0.000 1.206 97 E HN 0.461 nan 8.360 nan 0.000 0.409 98 P HA 0.038 nan 4.420 nan 0.000 0.270 98 P C 0.125 177.397 177.300 -0.047 0.000 1.221 98 P CA 0.309 63.395 63.100 -0.024 0.000 0.788 98 P CB 0.866 32.562 31.700 -0.007 0.000 0.904 99 R N 0.363 120.833 120.500 -0.050 0.000 3.412 99 R HA 0.420 4.750 4.340 -0.016 0.000 0.216 99 R C 0.380 176.653 176.300 -0.045 0.000 1.677 99 R CA -1.086 54.976 56.100 -0.063 0.000 0.931 99 R CB 0.338 30.587 30.300 -0.085 0.000 2.019 99 R HN 0.354 nan 8.270 nan 0.000 0.537 100 R N 2.367 122.822 120.500 -0.075 0.000 2.585 100 R HA -0.030 4.300 4.340 -0.016 0.000 0.275 100 R C 0.356 176.707 176.300 0.085 0.000 1.018 100 R CA 0.391 56.446 56.100 -0.075 0.000 1.072 100 R CB 0.081 30.148 30.300 -0.387 0.000 0.953 100 R HN 0.667 nan 8.270 nan 0.000 0.419 101 N N 1.172 119.928 118.700 0.093 0.000 2.381 101 N HA 0.337 5.067 4.740 -0.016 0.000 0.289 101 N C 0.803 176.442 175.510 0.216 0.000 1.288 101 N CA -0.512 52.614 53.050 0.127 0.000 0.960 101 N CB 0.298 38.834 38.487 0.080 0.000 1.116 101 N HN 0.501 nan 8.380 nan 0.000 0.557 102 G N -0.614 108.286 108.800 0.167 0.000 2.591 102 G HA2 -0.364 3.586 3.960 -0.016 0.000 0.298 102 G HA3 -0.364 3.586 3.960 -0.016 0.000 0.298 102 G C 0.804 175.825 174.900 0.202 0.000 1.195 102 G CA 0.337 45.544 45.100 0.178 0.000 0.989 102 G HN 1.024 nan 8.290 nan 0.000 0.551 103 G N -0.997 107.932 108.800 0.216 0.000 2.776 103 G HA2 0.254 4.204 3.960 -0.016 0.000 0.209 103 G HA3 0.254 4.204 3.960 -0.016 0.000 0.209 103 G C 1.073 176.042 174.900 0.115 0.000 1.145 103 G CA 1.385 46.601 45.100 0.193 0.000 0.791 103 G HN 0.594 nan 8.290 nan 0.000 0.530 104 Y N -0.366 120.058 120.300 0.208 0.000 2.485 104 Y HA 0.339 4.879 4.550 -0.017 0.000 0.260 104 Y C 1.587 177.571 175.900 0.139 0.000 1.173 104 Y CA -0.669 57.514 58.100 0.140 0.000 1.252 104 Y CB 0.192 38.701 38.460 0.081 0.000 1.123 104 Y HN 0.005 nan 8.280 nan 0.000 0.524 105 L N -0.388 120.973 121.223 0.231 0.000 4.436 105 L HA -0.383 3.947 4.340 -0.016 0.000 0.436 105 L C 1.436 178.357 176.870 0.084 0.000 1.128 105 L CA 1.002 55.928 54.840 0.142 0.000 0.973 105 L CB -2.062 40.088 42.059 0.152 0.000 1.899 105 L HN 0.536 nan 8.230 nan 0.000 1.002 106 G N -1.008 107.854 108.800 0.102 0.000 2.160 106 G HA2 -0.251 3.699 3.960 -0.016 0.000 0.251 106 G HA3 -0.251 3.699 3.960 -0.016 0.000 0.251 106 G C 0.517 175.399 174.900 -0.030 0.000 1.008 106 G CA 0.747 45.866 45.100 0.032 0.000 0.724 106 G HN 0.961 nan 8.290 nan 0.000 0.514 107 V N -5.275 114.599 119.914 -0.067 0.000 3.480 107 V HA 0.723 4.833 4.120 -0.016 0.000 0.263 107 V C 0.594 176.345 176.094 -0.572 0.000 1.442 107 V CA 0.156 62.256 62.300 -0.333 0.000 1.053 107 V CB -0.135 31.409 31.823 -0.466 0.000 0.846 107 V HN 0.301 nan 8.190 nan 0.000 0.440 108 F N 0.543 120.518 119.950 0.041 0.000 2.603 108 F HA 0.716 5.233 4.527 -0.017 0.000 0.317 108 F C 0.790 176.561 175.800 -0.048 0.000 1.066 108 F CA -0.888 57.121 58.000 0.014 0.000 0.941 108 F CB 1.729 40.753 39.000 0.040 0.000 1.291 108 F HN -0.249 nan 8.300 nan 0.000 0.472 109 D N -0.561 119.894 120.400 0.092 0.000 2.423 109 D HA 0.088 4.718 4.640 -0.016 0.000 0.212 109 D C 0.388 176.536 176.300 -0.253 0.000 1.060 109 D CA 0.784 54.673 54.000 -0.184 0.000 0.872 109 D CB 0.833 41.561 40.800 -0.119 0.000 1.012 109 D HN 0.401 nan 8.370 nan 0.000 0.503 110 S N 0.069 115.761 115.700 -0.013 0.000 2.688 110 S HA 0.263 4.723 4.470 -0.016 0.000 0.275 110 S C -0.901 173.674 174.600 -0.042 0.000 1.175 110 S CA -0.658 57.562 58.200 0.033 0.000 0.818 110 S CB 1.827 65.017 63.200 -0.017 0.000 1.157 110 S HN -0.092 nan 8.310 nan 0.000 0.482 111 D N 0.437 120.767 120.400 -0.117 0.000 2.388 111 D HA 0.244 4.875 4.640 -0.016 0.000 0.221 111 D C -0.052 176.191 176.300 -0.096 0.000 1.133 111 D CA -0.075 53.773 54.000 -0.253 0.000 0.831 111 D CB 0.035 40.682 40.800 -0.255 0.000 0.962 111 D HN 0.286 nan 8.370 nan 0.000 0.502 112 V N 1.236 121.121 119.914 -0.049 0.000 2.513 112 V HA 0.203 4.313 4.120 -0.016 0.000 0.299 112 V C -0.532 175.571 176.094 0.016 0.000 1.035 112 V CA -1.321 60.985 62.300 0.010 0.000 0.889 112 V CB 1.457 33.296 31.823 0.027 0.000 0.988 112 V HN 0.098 nan 8.190 nan 0.000 0.440 113 Y N 4.372 124.644 120.300 -0.047 0.000 2.717 113 Y HA 0.162 4.702 4.550 -0.017 0.000 0.330 113 Y C 0.485 176.379 175.900 -0.010 0.000 1.217 113 Y CA 0.690 58.768 58.100 -0.036 0.000 1.506 113 Y CB 0.281 38.727 38.460 -0.024 0.000 1.268 113 Y HN 0.751 nan 8.280 nan 0.000 0.561 114 N N 5.155 123.475 118.700 -0.633 0.000 2.675 114 N HA 0.040 4.770 4.740 -0.016 0.000 0.254 114 N C 0.193 175.376 175.510 -0.546 0.000 1.224 114 N CA -0.343 52.452 53.050 -0.425 0.000 0.777 114 N CB -0.021 38.355 38.487 -0.185 0.000 1.256 114 N HN 0.839 nan 8.380 nan 0.000 0.531 115 N N 0.986 119.288 118.700 -0.665 0.000 2.182 115 N HA -0.245 4.485 4.740 -0.016 0.000 0.192 115 N C 1.332 176.754 175.510 -0.146 0.000 1.007 115 N CA 2.342 55.183 53.050 -0.348 0.000 0.873 115 N CB 0.168 38.633 38.487 -0.037 0.000 0.998 115 N HN 0.501 nan 8.380 nan 0.000 0.436 116 S N -1.427 114.202 115.700 -0.117 0.000 2.547 116 S HA 0.084 4.545 4.470 -0.016 0.000 0.235 116 S C 1.827 176.390 174.600 -0.061 0.000 0.980 116 S CA 0.551 58.713 58.200 -0.064 0.000 0.941 116 S CB -0.350 62.820 63.200 -0.050 0.000 0.763 116 S HN 0.449 nan 8.310 nan 0.000 0.532 117 A N 0.908 123.684 122.820 -0.074 0.000 2.014 117 A HA 0.077 4.388 4.320 -0.016 0.000 0.218 117 A C 1.140 178.702 177.584 -0.036 0.000 1.163 117 A CA 0.637 52.651 52.037 -0.040 0.000 0.652 117 A CB -0.496 18.520 19.000 0.027 0.000 0.808 117 A HN 0.536 nan 8.150 nan 0.000 0.449 118 Q N 0.139 119.926 119.800 -0.021 0.000 2.431 118 Q HA -0.152 4.178 4.340 -0.016 0.000 0.344 118 Q C -0.859 175.138 176.000 -0.005 0.000 1.384 118 Q CA 1.410 57.214 55.803 0.001 0.000 0.984 118 Q CB -2.467 26.266 28.738 -0.009 0.000 1.204 118 Q HN 0.560 nan 8.270 nan 0.000 0.392 119 T N -0.531 114.049 114.554 0.043 0.000 2.952 119 T HA 0.616 4.956 4.350 -0.016 0.000 0.305 119 T C -0.410 174.404 174.700 0.190 0.000 1.064 119 T CA -0.513 61.596 62.100 0.016 0.000 1.008 119 T CB 2.479 71.223 68.868 -0.206 0.000 1.078 119 T HN 0.059 nan 8.240 nan 0.000 0.459 120 V N 2.040 122.047 119.914 0.154 0.000 2.588 120 V HA 0.933 5.044 4.120 -0.016 0.000 0.304 120 V C -0.439 175.797 176.094 0.237 0.000 1.042 120 V CA -0.645 61.805 62.300 0.251 0.000 0.877 120 V CB 1.646 33.598 31.823 0.216 0.000 0.996 120 V HN 1.153 nan 8.190 nan 0.000 0.425 121 A N 3.874 126.888 122.820 0.324 0.000 2.515 121 A HA 0.884 5.194 4.320 -0.016 0.000 0.298 121 A C -1.405 176.347 177.584 0.281 0.000 1.059 121 A CA -0.570 51.635 52.037 0.281 0.000 0.698 121 A CB 2.163 21.320 19.000 0.262 0.000 1.289 121 A HN 0.621 nan 8.150 nan 0.000 0.404 122 V N 2.550 122.647 119.914 0.306 0.000 2.347 122 V HA 0.413 4.523 4.120 -0.016 0.000 0.280 122 V C -0.030 176.062 176.094 -0.002 0.000 1.021 122 V CA -0.236 62.157 62.300 0.155 0.000 0.847 122 V CB 1.028 33.008 31.823 0.260 0.000 0.990 122 V HN 1.010 nan 8.190 nan 0.000 0.444 123 E N 4.302 124.386 120.200 -0.193 0.000 2.212 123 E HA 0.668 5.008 4.350 -0.016 0.000 0.270 123 E C -1.499 174.722 176.600 -0.632 0.000 0.956 123 E CA -0.739 55.543 56.400 -0.197 0.000 0.825 123 E CB 1.761 31.474 29.700 0.023 0.000 1.167 123 E HN 0.416 nan 8.360 nan 0.000 0.400 124 F N 1.178 121.151 119.950 0.040 0.000 2.550 124 F HA 0.205 4.721 4.527 -0.018 0.000 0.348 124 F C -0.305 175.593 175.800 0.165 0.000 1.219 124 F CA -1.002 56.962 58.000 -0.059 0.000 1.203 124 F CB 1.004 39.861 39.000 -0.238 0.000 1.436 124 F HN 0.439 nan 8.300 nan 0.000 0.541 125 D N 1.722 122.170 120.400 0.079 0.000 2.358 125 D HA 0.038 4.668 4.640 -0.016 0.000 0.258 125 D C 1.157 177.499 176.300 0.070 0.000 1.223 125 D CA 0.374 54.371 54.000 -0.005 0.000 0.886 125 D CB 1.193 41.754 40.800 -0.399 0.000 1.120 125 D HN 0.531 nan 8.370 nan 0.000 0.482 126 T N 1.372 116.014 114.554 0.147 0.000 3.145 126 T HA 0.268 4.608 4.350 -0.016 0.000 0.255 126 T C 0.505 175.261 174.700 0.094 0.000 1.039 126 T CA -0.540 61.586 62.100 0.044 0.000 0.928 126 T CB -0.026 68.867 68.868 0.042 0.000 1.029 126 T HN 0.240 nan 8.240 nan 0.000 0.554 127 L N 0.597 121.890 121.223 0.117 0.000 2.516 127 L HA 0.614 4.944 4.340 -0.016 0.000 0.267 127 L C -0.653 176.269 176.870 0.087 0.000 0.957 127 L CA -0.531 54.379 54.840 0.118 0.000 0.860 127 L CB 2.293 44.429 42.059 0.129 0.000 1.265 127 L HN 0.024 nan 8.230 nan 0.000 0.403 128 S N 3.521 119.257 115.700 0.060 0.000 2.455 128 S HA 0.371 4.831 4.470 -0.016 0.000 0.278 128 S C -0.239 174.266 174.600 -0.158 0.000 1.216 128 S CA -0.303 57.901 58.200 0.007 0.000 1.055 128 S CB -0.338 62.867 63.200 0.007 0.000 0.939 128 S HN 0.733 nan 8.310 nan 0.000 0.494 129 N N 3.351 121.846 118.700 -0.342 0.000 2.437 129 N HA 0.142 4.872 4.740 -0.016 0.000 0.243 129 N C 1.231 176.302 175.510 -0.732 0.000 1.041 129 N CA -0.339 52.311 53.050 -0.666 0.000 0.940 129 N CB 1.271 39.028 38.487 -1.218 0.000 1.133 129 N HN 0.622 nan 8.380 nan 0.000 0.506 130 S N 1.001 116.436 115.700 -0.442 0.000 2.421 130 S HA -0.274 4.186 4.470 -0.016 0.000 0.239 130 S C 2.069 176.480 174.600 -0.315 0.000 1.054 130 S CA 1.374 59.391 58.200 -0.305 0.000 1.035 130 S CB -0.755 62.326 63.200 -0.198 0.000 0.840 130 S HN 0.695 nan 8.310 nan 0.000 0.475 131 G N 0.555 109.085 108.800 -0.450 0.000 2.432 131 G HA2 -0.009 3.941 3.960 -0.016 0.000 0.219 131 G HA3 -0.009 3.941 3.960 -0.016 0.000 0.219 131 G C 1.019 175.924 174.900 0.009 0.000 1.135 131 G CA 0.863 45.848 45.100 -0.191 0.000 0.767 131 G HN 0.937 nan 8.290 nan 0.000 0.550 132 W N -1.588 119.687 121.300 -0.042 0.000 1.686 132 W HA 0.466 5.116 4.660 -0.017 0.000 0.209 132 W C -0.820 175.663 176.519 -0.061 0.000 0.828 132 W CA -0.782 56.534 57.345 -0.048 0.000 0.960 132 W CB 0.357 29.783 29.460 -0.056 0.000 0.883 132 W HN -0.252 nan 8.180 nan 0.000 0.533 133 D N 2.821 123.039 120.400 -0.303 0.000 2.312 133 D HA 0.342 4.972 4.640 -0.016 0.000 0.248 133 D C -1.990 174.200 176.300 -0.185 0.000 1.086 133 D CA -1.423 52.480 54.000 -0.162 0.000 0.948 133 D CB 1.220 41.923 40.800 -0.161 0.000 1.162 133 D HN -0.208 nan 8.370 nan 0.000 0.446 134 P HA 0.202 nan 4.420 nan 0.000 0.276 134 P C 0.355 177.579 177.300 -0.128 0.000 1.261 134 P CA -0.391 62.581 63.100 -0.213 0.000 0.800 134 P CB 0.591 32.108 31.700 -0.305 0.000 1.066 135 S N -1.224 114.435 115.700 -0.068 0.000 2.419 135 S HA -0.031 4.429 4.470 -0.016 0.000 0.233 135 S C 1.048 175.655 174.600 0.012 0.000 1.016 135 S CA 1.217 59.401 58.200 -0.028 0.000 0.974 135 S CB -0.480 62.709 63.200 -0.018 0.000 0.786 135 S HN 0.394 nan 8.310 nan 0.000 0.492 136 M N 0.362 119.986 119.600 0.042 0.000 2.849 136 M HA 0.360 4.830 4.480 -0.016 0.000 0.299 136 M C -0.292 176.133 176.300 0.207 0.000 1.223 136 M CA -0.723 54.627 55.300 0.083 0.000 0.856 136 M CB 0.987 33.627 32.600 0.067 0.000 1.680 136 M HN -0.227 nan 8.290 nan 0.000 0.506 137 K N 1.704 122.175 120.400 0.118 0.000 2.350 137 K HA 0.175 4.485 4.320 -0.016 0.000 0.279 137 K C -0.747 176.011 176.600 0.263 0.000 1.027 137 K CA 0.028 56.373 56.287 0.096 0.000 0.969 137 K CB 0.329 32.691 32.500 -0.231 0.000 0.954 137 K HN 0.613 nan 8.250 nan 0.000 0.474 138 H N 0.531 119.757 119.070 0.261 0.000 2.947 138 H HA 0.511 5.057 4.556 -0.016 0.000 0.290 138 H C -0.810 174.674 175.328 0.260 0.000 1.430 138 H CA -1.039 55.165 56.048 0.261 0.000 1.189 138 H CB 0.829 30.671 29.762 0.134 0.000 1.875 138 H HN 0.327 nan 8.280 nan 0.000 0.568 139 I N 0.124 120.763 120.570 0.115 0.000 2.509 139 I HA 0.611 4.771 4.170 -0.016 0.000 0.293 139 I C 0.094 176.194 176.117 -0.028 0.000 1.020 139 I CA -0.533 60.662 61.300 -0.176 0.000 1.088 139 I CB 2.224 40.091 38.000 -0.220 0.000 1.267 139 I HN 0.848 nan 8.210 nan 0.000 0.430 140 G N 5.349 114.080 108.800 -0.115 0.000 2.704 140 G HA2 0.684 4.634 3.960 -0.016 0.000 0.293 140 G HA3 0.684 4.634 3.960 -0.016 0.000 0.293 140 G C -1.479 173.416 174.900 -0.009 0.000 1.421 140 G CA -0.511 44.606 45.100 0.028 0.000 0.870 140 G HN 0.421 nan 8.290 nan 0.000 0.492 141 I N 1.896 122.492 120.570 0.043 0.000 2.306 141 I HA 0.234 4.394 4.170 -0.016 0.000 0.288 141 I C -0.906 175.261 176.117 0.083 0.000 1.036 141 I CA -0.613 60.735 61.300 0.079 0.000 1.221 141 I CB 1.377 39.431 38.000 0.090 0.000 1.385 141 I HN 0.189 nan 8.210 nan 0.000 0.472 142 D N 6.908 127.373 120.400 0.108 0.000 2.280 142 D HA 0.299 4.929 4.640 -0.016 0.000 0.236 142 D C -0.400 175.970 176.300 0.118 0.000 1.082 142 D CA -0.193 53.831 54.000 0.040 0.000 0.834 142 D CB 2.420 43.213 40.800 -0.012 0.000 1.100 142 D HN 0.045 nan 8.370 nan 0.000 0.486 143 V N 3.921 123.874 119.914 0.065 0.000 2.284 143 V HA 0.173 4.283 4.120 -0.016 0.000 0.274 143 V C 0.278 176.476 176.094 0.174 0.000 1.023 143 V CA -0.815 61.589 62.300 0.175 0.000 0.808 143 V CB 0.236 32.174 31.823 0.193 0.000 1.035 143 V HN 0.542 nan 8.190 nan 0.000 0.445 144 N N 2.060 120.878 118.700 0.197 0.000 2.747 144 N HA -0.176 4.555 4.740 -0.016 0.000 0.249 144 N C -0.063 175.340 175.510 -0.178 0.000 1.107 144 N CA 1.526 54.640 53.050 0.106 0.000 0.707 144 N CB -0.659 37.715 38.487 -0.188 0.000 1.054 144 N HN 0.935 nan 8.380 nan 0.000 0.555 145 S N -1.231 114.035 115.700 -0.723 0.000 2.622 145 S HA 0.408 4.868 4.470 -0.016 0.000 0.275 145 S C 0.088 173.919 174.600 -1.281 0.000 1.112 145 S CA -0.690 57.049 58.200 -0.768 0.000 0.837 145 S CB 0.520 63.545 63.200 -0.292 0.000 1.082 145 S HN -0.023 nan 8.310 nan 0.000 0.456 146 I N 2.188 122.225 120.570 -0.887 0.000 3.428 146 I HA 0.362 4.522 4.170 -0.016 0.000 0.286 146 I C 0.804 176.580 176.117 -0.569 0.000 1.287 146 I CA 0.692 61.544 61.300 -0.746 0.000 1.396 146 I CB -0.332 37.193 38.000 -0.792 0.000 1.062 146 I HN 0.548 nan 8.210 nan 0.000 0.471 147 K N 1.441 121.580 120.400 -0.434 0.000 2.250 147 K HA 0.245 4.555 4.320 -0.016 0.000 0.280 147 K C -0.044 176.507 176.600 -0.082 0.000 1.098 147 K CA -0.190 56.007 56.287 -0.150 0.000 0.916 147 K CB 0.461 32.922 32.500 -0.065 0.000 1.209 147 K HN 0.129 nan 8.250 nan 0.000 0.461 148 S N 3.451 119.149 115.700 -0.004 0.000 2.559 148 S HA -0.052 4.408 4.470 -0.016 0.000 0.282 148 S C 1.488 176.097 174.600 0.015 0.000 1.336 148 S CA -0.251 57.959 58.200 0.017 0.000 1.037 148 S CB 0.340 63.587 63.200 0.078 0.000 0.853 148 S HN 0.724 nan 8.310 nan 0.000 0.523 149 I N -1.708 118.874 120.570 0.020 0.000 3.883 149 I HA 0.598 4.758 4.170 -0.016 0.000 0.326 149 I C 0.437 176.567 176.117 0.022 0.000 1.283 149 I CA -0.184 61.126 61.300 0.016 0.000 1.161 149 I CB -0.139 37.872 38.000 0.018 0.000 1.012 149 I HN 0.515 nan 8.210 nan 0.000 0.421 150 A N 0.850 123.690 122.820 0.032 0.000 2.582 150 A HA 0.682 4.992 4.320 -0.016 0.000 0.297 150 A C -0.294 177.319 177.584 0.050 0.000 1.059 150 A CA 0.023 52.081 52.037 0.034 0.000 0.705 150 A CB 0.714 19.734 19.000 0.034 0.000 1.279 150 A HN 0.323 nan 8.150 nan 0.000 0.404 151 T N -1.874 112.710 114.554 0.050 0.000 2.816 151 T HA 0.830 5.171 4.350 -0.016 0.000 0.299 151 T C -1.291 173.463 174.700 0.091 0.000 1.230 151 T CA -0.723 61.428 62.100 0.085 0.000 1.007 151 T CB 1.460 70.365 68.868 0.062 0.000 1.289 151 T HN 1.960 nan 8.240 nan 0.000 0.508 152 V N 0.723 120.721 119.914 0.139 0.000 2.851 152 V HA 0.586 4.697 4.120 -0.016 0.000 0.307 152 V C -0.215 176.007 176.094 0.213 0.000 1.129 152 V CA -0.593 61.800 62.300 0.155 0.000 0.932 152 V CB 2.479 34.395 31.823 0.154 0.000 1.024 152 V HN 1.236 nan 8.190 nan 0.000 0.426 153 S N 4.567 120.392 115.700 0.207 0.000 2.573 153 S HA 0.340 4.800 4.470 -0.016 0.000 0.277 153 S C -1.042 173.696 174.600 0.229 0.000 1.346 153 S CA 0.150 58.481 58.200 0.218 0.000 1.034 153 S CB 0.522 63.828 63.200 0.176 0.000 0.879 153 S HN 0.857 nan 8.310 nan 0.000 0.528 154 W N 2.405 123.634 121.300 -0.118 0.000 3.211 154 W HA 0.348 5.000 4.660 -0.013 0.000 0.335 154 W C -1.903 174.457 176.519 -0.264 0.000 1.113 154 W CA -0.893 56.163 57.345 -0.481 0.000 1.235 154 W CB 0.940 30.140 29.460 -0.433 0.000 1.365 154 W HN 0.490 nan 8.180 nan 0.000 0.476 155 D N 6.084 126.312 120.400 -0.288 0.000 2.494 155 D HA 0.088 4.718 4.640 -0.016 0.000 0.217 155 D C -0.401 175.593 176.300 -0.511 0.000 1.153 155 D CA -0.326 53.513 54.000 -0.270 0.000 0.954 155 D CB 0.514 41.356 40.800 0.071 0.000 1.034 155 D HN 0.460 nan 8.370 nan 0.000 0.518 156 L N 3.329 123.924 121.223 -1.047 0.000 2.597 156 L HA 0.175 4.505 4.340 -0.016 0.000 0.271 156 L C -0.164 176.384 176.870 -0.537 0.000 1.157 156 L CA -0.467 53.793 54.840 -0.965 0.000 0.928 156 L CB 0.003 41.201 42.059 -1.435 0.000 1.216 156 L HN 0.286 nan 8.230 nan 0.000 0.481 157 A N 4.792 127.289 122.820 -0.537 0.000 2.457 157 A HA 0.200 4.510 4.320 -0.016 0.000 0.298 157 A C 0.413 177.902 177.584 -0.159 0.000 1.288 157 A CA -0.437 51.353 52.037 -0.411 0.000 0.956 157 A CB -0.815 17.795 19.000 -0.651 0.000 1.135 157 A HN 0.850 nan 8.150 nan 0.000 0.535 158 N N 2.249 120.929 118.700 -0.035 0.000 2.365 158 N HA 0.234 4.965 4.740 -0.016 0.000 0.265 158 N C 1.431 176.988 175.510 0.079 0.000 1.288 158 N CA 1.938 55.070 53.050 0.136 0.000 0.869 158 N CB 0.173 38.810 38.487 0.251 0.000 1.071 158 N HN 1.154 nan 8.380 nan 0.000 0.480 159 G N 0.437 109.294 108.800 0.096 0.000 2.234 159 G HA2 -0.299 3.651 3.960 -0.016 0.000 0.260 159 G HA3 -0.299 3.651 3.960 -0.016 0.000 0.260 159 G C 0.265 175.204 174.900 0.065 0.000 0.987 159 G CA 0.755 45.894 45.100 0.064 0.000 0.625 159 G HN 0.977 nan 8.290 nan 0.000 0.532 160 E N 0.562 120.806 120.200 0.073 0.000 2.349 160 E HA 0.612 4.952 4.350 -0.016 0.000 0.265 160 E C 0.219 176.925 176.600 0.176 0.000 1.064 160 E CA -0.122 56.339 56.400 0.101 0.000 0.886 160 E CB 0.254 29.996 29.700 0.071 0.000 1.036 160 E HN 0.656 nan 8.360 nan 0.000 0.413 161 N N -0.550 118.243 118.700 0.155 0.000 2.508 161 N HA 0.457 5.187 4.740 -0.016 0.000 0.264 161 N C -0.588 175.002 175.510 0.134 0.000 1.216 161 N CA 0.206 53.330 53.050 0.123 0.000 0.943 161 N CB 1.084 39.616 38.487 0.075 0.000 1.113 161 N HN 0.749 nan 8.380 nan 0.000 0.447 162 A N 1.882 124.698 122.820 -0.007 0.000 2.343 162 A HA 0.286 4.597 4.320 -0.016 0.000 0.308 162 A C -0.801 176.646 177.584 -0.228 0.000 1.092 162 A CA -0.719 51.192 52.037 -0.210 0.000 0.751 162 A CB 0.820 19.658 19.000 -0.269 0.000 1.203 162 A HN 0.645 nan 8.150 nan 0.000 0.452 163 E N 2.482 122.541 120.200 -0.236 0.000 2.092 163 E HA 0.465 4.805 4.350 -0.016 0.000 0.271 163 E C -1.186 175.220 176.600 -0.324 0.000 0.919 163 E CA -0.216 56.049 56.400 -0.225 0.000 0.760 163 E CB 1.574 31.205 29.700 -0.115 0.000 1.106 163 E HN 0.587 nan 8.360 nan 0.000 0.408 164 I N 3.176 123.426 120.570 -0.533 0.000 2.460 164 I HA 0.340 4.500 4.170 -0.016 0.000 0.298 164 I C -0.743 175.114 176.117 -0.433 0.000 0.989 164 I CA -0.907 60.031 61.300 -0.603 0.000 1.173 164 I CB 1.347 38.669 38.000 -1.129 0.000 1.338 164 I HN 0.369 nan 8.210 nan 0.000 0.456 165 L N 7.657 128.763 121.223 -0.196 0.000 2.439 165 L HA 0.671 5.001 4.340 -0.016 0.000 0.270 165 L C -1.510 175.351 176.870 -0.015 0.000 0.972 165 L CA 0.031 54.831 54.840 -0.067 0.000 0.836 165 L CB 1.200 43.242 42.059 -0.028 0.000 1.255 165 L HN 0.451 nan 8.230 nan 0.000 0.404 166 I N 3.854 124.440 120.570 0.026 0.000 2.569 166 I HA 0.741 4.901 4.170 -0.016 0.000 0.296 166 I C -0.275 175.807 176.117 -0.057 0.000 1.028 166 I CA -0.334 60.994 61.300 0.047 0.000 1.082 166 I CB 2.424 40.526 38.000 0.170 0.000 1.264 166 I HN 0.740 nan 8.210 nan 0.000 0.429 167 T N 1.590 116.038 114.554 -0.178 0.000 2.900 167 T HA 0.550 4.890 4.350 -0.016 0.000 0.303 167 T C -1.427 172.950 174.700 -0.538 0.000 1.142 167 T CA -0.802 61.070 62.100 -0.380 0.000 1.007 167 T CB 1.801 70.492 68.868 -0.295 0.000 1.156 167 T HN 0.454 nan 8.240 nan 0.000 0.490 168 Y N 2.500 122.206 120.300 -0.990 0.000 2.329 168 Y HA 0.577 5.115 4.550 -0.020 0.000 0.328 168 Y C -0.854 174.699 175.900 -0.579 0.000 0.992 168 Y CA -0.962 56.613 58.100 -0.876 0.000 1.151 168 Y CB 1.522 39.143 38.460 -1.398 0.000 1.150 168 Y HN 0.845 nan 8.280 nan 0.000 0.450 169 N N 4.498 122.704 118.700 -0.823 0.000 2.457 169 N HA 0.312 5.042 4.740 -0.016 0.000 0.250 169 N C 0.390 175.539 175.510 -0.601 0.000 0.982 169 N CA 0.477 53.211 53.050 -0.528 0.000 0.941 169 N CB 1.797 40.061 38.487 -0.372 0.000 1.120 169 N HN 0.889 nan 8.380 nan 0.000 0.505 170 A N 3.816 126.474 122.820 -0.269 0.000 2.019 170 A HA -0.034 4.277 4.320 -0.016 0.000 0.219 170 A C 2.016 179.543 177.584 -0.096 0.000 1.164 170 A CA 1.694 53.692 52.037 -0.065 0.000 0.644 170 A CB -0.613 18.457 19.000 0.116 0.000 0.805 170 A HN 0.737 nan 8.150 nan 0.000 0.449 171 A N -0.353 122.396 122.820 -0.117 0.000 1.933 171 A HA -0.086 4.225 4.320 -0.016 0.000 0.218 171 A C 2.213 179.734 177.584 -0.106 0.000 1.175 171 A CA 2.353 54.336 52.037 -0.090 0.000 0.628 171 A CB -0.888 18.060 19.000 -0.086 0.000 0.814 171 A HN 0.822 nan 8.150 nan 0.000 0.444 172 T N -5.893 108.563 114.554 -0.165 0.000 3.044 172 T HA 0.336 4.676 4.350 -0.016 0.000 0.260 172 T C 0.611 175.200 174.700 -0.184 0.000 1.019 172 T CA 0.818 62.827 62.100 -0.152 0.000 0.921 172 T CB 0.164 68.941 68.868 -0.151 0.000 1.053 172 T HN 0.448 nan 8.240 nan 0.000 0.533 173 S N 0.120 115.663 115.700 -0.261 0.000 3.521 173 S HA -0.132 4.328 4.470 -0.016 0.000 0.328 173 S C -0.147 174.259 174.600 -0.323 0.000 1.165 173 S CA 0.219 58.266 58.200 -0.254 0.000 0.941 173 S CB -1.565 61.615 63.200 -0.034 0.000 0.951 173 S HN 0.659 nan 8.310 nan 0.000 0.539 174 L N 1.182 122.124 121.223 -0.468 0.000 2.295 174 L HA 0.705 5.035 4.340 -0.016 0.000 0.285 174 L C -0.236 176.416 176.870 -0.364 0.000 1.035 174 L CA -0.105 54.549 54.840 -0.309 0.000 0.806 174 L CB 1.398 43.325 42.059 -0.220 0.000 1.214 174 L HN 0.364 nan 8.230 nan 0.000 0.426 175 L N 5.526 126.684 121.223 -0.107 0.000 2.287 175 L HA 0.673 5.003 4.340 -0.016 0.000 0.287 175 L C -1.228 175.626 176.870 -0.026 0.000 1.022 175 L CA -0.514 54.325 54.840 -0.002 0.000 0.814 175 L CB 1.495 43.673 42.059 0.198 0.000 1.217 175 L HN 0.382 nan 8.230 nan 0.000 0.420 176 V N 4.106 123.983 119.914 -0.063 0.000 2.588 176 V HA 0.807 4.917 4.120 -0.016 0.000 0.304 176 V C -0.248 175.842 176.094 -0.008 0.000 1.042 176 V CA -0.530 61.747 62.300 -0.039 0.000 0.877 176 V CB 1.657 33.437 31.823 -0.072 0.000 0.996 176 V HN 0.833 nan 8.190 nan 0.000 0.425 177 A N 3.416 126.250 122.820 0.024 0.000 2.386 177 A HA 0.980 5.290 4.320 -0.016 0.000 0.311 177 A C -0.311 177.302 177.584 0.048 0.000 1.068 177 A CA -0.436 51.635 52.037 0.056 0.000 0.743 177 A CB 1.917 20.969 19.000 0.087 0.000 1.258 177 A HN 1.116 nan 8.150 nan 0.000 0.429 178 S N 0.945 116.670 115.700 0.042 0.000 2.569 178 S HA 0.828 5.288 4.470 -0.016 0.000 0.280 178 S C -1.042 173.561 174.600 0.006 0.000 1.111 178 S CA -0.653 57.568 58.200 0.035 0.000 0.887 178 S CB 1.463 64.667 63.200 0.007 0.000 1.095 178 S HN 1.280 nan 8.310 nan 0.000 0.476 179 L N 1.618 122.859 121.223 0.031 0.000 2.409 179 L HA 0.897 5.227 4.340 -0.016 0.000 0.262 179 L C -1.863 175.021 176.870 0.024 0.000 0.992 179 L CA -0.694 54.113 54.840 -0.054 0.000 0.817 179 L CB 1.987 43.953 42.059 -0.154 0.000 1.350 179 L HN 0.721 nan 8.230 nan 0.000 0.411 180 V N 2.480 122.346 119.914 -0.080 0.000 2.733 180 V HA 0.329 4.439 4.120 -0.016 0.000 0.306 180 V C -1.203 174.859 176.094 -0.054 0.000 1.084 180 V CA -0.523 61.766 62.300 -0.018 0.000 0.905 180 V CB 1.871 33.681 31.823 -0.022 0.000 1.010 180 V HN 0.714 nan 8.190 nan 0.000 0.424 181 H N 6.307 125.458 119.070 0.134 0.000 2.680 181 H HA 0.275 4.822 4.556 -0.015 0.000 0.260 181 H C -1.559 173.812 175.328 0.072 0.000 1.328 181 H CA -1.737 54.386 56.048 0.124 0.000 1.269 181 H CB 1.558 31.434 29.762 0.192 0.000 1.446 181 H HN 0.456 nan 8.280 nan 0.000 0.527 182 P HA -0.272 nan 4.420 nan 0.000 0.216 182 P C 1.494 178.846 177.300 0.086 0.000 1.157 182 P CA 1.621 64.772 63.100 0.085 0.000 0.880 182 P CB 0.295 32.031 31.700 0.059 0.000 0.791 183 S N 0.322 116.083 115.700 0.102 0.000 2.374 183 S HA -0.160 4.300 4.470 -0.016 0.000 0.227 183 S C 1.852 176.487 174.600 0.059 0.000 1.037 183 S CA 1.079 59.322 58.200 0.072 0.000 1.024 183 S CB -0.855 62.386 63.200 0.070 0.000 0.861 183 S HN 0.181 nan 8.310 nan 0.000 0.456 184 R N 0.491 121.040 120.500 0.081 0.000 2.290 184 R HA 0.324 4.654 4.340 -0.016 0.000 0.197 184 R C 0.311 176.645 176.300 0.056 0.000 0.913 184 R CA 0.081 56.215 56.100 0.057 0.000 1.040 184 R CB -0.212 30.117 30.300 0.048 0.000 0.992 184 R HN 0.398 nan 8.270 nan 0.000 0.500 185 R N 0.701 121.241 120.500 0.067 0.000 3.878 185 R HA -0.116 4.214 4.340 -0.016 0.000 0.330 185 R C -0.266 176.047 176.300 0.021 0.000 1.186 185 R CA 1.152 57.275 56.100 0.039 0.000 0.885 185 R CB -2.273 28.039 30.300 0.019 0.000 1.377 185 R HN 0.431 nan 8.270 nan 0.000 0.523 186 T N -1.816 112.772 114.554 0.055 0.000 2.928 186 T HA 0.666 5.006 4.350 -0.016 0.000 0.284 186 T C 0.184 174.833 174.700 -0.086 0.000 1.008 186 T CA -0.007 62.079 62.100 -0.024 0.000 1.057 186 T CB 2.182 71.095 68.868 0.074 0.000 1.018 186 T HN 0.291 nan 8.240 nan 0.000 0.493 187 S N 1.192 116.678 115.700 -0.357 0.000 2.543 187 S HA 0.644 5.105 4.470 -0.016 0.000 0.271 187 S C -1.843 172.436 174.600 -0.534 0.000 1.148 187 S CA -1.004 57.021 58.200 -0.291 0.000 0.914 187 S CB 0.815 63.944 63.200 -0.118 0.000 1.096 187 S HN 0.743 nan 8.310 nan 0.000 0.471 188 Y N 1.554 121.882 120.300 0.048 0.000 2.499 188 Y HA 0.820 5.360 4.550 -0.018 0.000 0.347 188 Y C -0.112 175.799 175.900 0.018 0.000 0.987 188 Y CA -1.164 56.967 58.100 0.052 0.000 1.044 188 Y CB 1.691 40.202 38.460 0.084 0.000 1.245 188 Y HN 0.930 nan 8.280 nan 0.000 0.461 189 I N 2.965 123.628 120.570 0.156 0.000 2.894 189 I HA 0.714 4.875 4.170 -0.016 0.000 0.302 189 I C -2.128 174.037 176.117 0.080 0.000 1.188 189 I CA -1.103 60.249 61.300 0.087 0.000 1.014 189 I CB 2.490 40.513 38.000 0.038 0.000 1.242 189 I HN 0.684 nan 8.210 nan 0.000 0.430 190 L N 6.152 127.407 121.223 0.053 0.000 2.513 190 L HA 0.774 5.104 4.340 -0.016 0.000 0.261 190 L C -1.687 175.197 176.870 0.025 0.000 0.945 190 L CA 0.167 55.033 54.840 0.044 0.000 0.848 190 L CB 2.236 44.323 42.059 0.048 0.000 1.334 190 L HN 0.653 nan 8.230 nan 0.000 0.407 191 S N 2.156 117.867 115.700 0.017 0.000 2.540 191 S HA 0.923 5.383 4.470 -0.016 0.000 0.275 191 S C -0.995 173.609 174.600 0.007 0.000 1.123 191 S CA -0.566 57.635 58.200 0.003 0.000 0.907 191 S CB 2.022 65.212 63.200 -0.018 0.000 1.081 191 S HN 0.917 nan 8.310 nan 0.000 0.476 192 E N 0.812 121.018 120.200 0.011 0.000 2.407 192 E HA 0.481 4.822 4.350 -0.016 0.000 0.279 192 E C -1.344 175.268 176.600 0.021 0.000 1.012 192 E CA -0.617 55.794 56.400 0.018 0.000 0.800 192 E CB 1.756 31.477 29.700 0.036 0.000 1.276 192 E HN 0.762 nan 8.360 nan 0.000 0.452 193 R N 1.889 122.399 120.500 0.017 0.000 2.308 193 R HA 0.608 4.938 4.340 -0.016 0.000 0.305 193 R C -1.271 175.074 176.300 0.076 0.000 1.053 193 R CA -0.367 55.747 56.100 0.023 0.000 0.957 193 R CB 0.699 30.999 30.300 0.000 0.000 1.022 193 R HN 0.284 nan 8.270 nan 0.000 0.461 194 V N 4.022 124.025 119.914 0.149 0.000 2.577 194 V HA 0.136 4.246 4.120 -0.016 0.000 0.303 194 V C -0.769 175.456 176.094 0.218 0.000 1.042 194 V CA -0.843 61.574 62.300 0.196 0.000 0.872 194 V CB 1.758 33.742 31.823 0.269 0.000 0.998 194 V HN 0.784 nan 8.190 nan 0.000 0.423 195 D N 3.560 124.037 120.400 0.128 0.000 2.619 195 D HA 0.195 4.825 4.640 -0.016 0.000 0.224 195 D C 1.107 177.444 176.300 0.063 0.000 1.133 195 D CA -0.081 53.974 54.000 0.092 0.000 1.017 195 D CB 0.358 41.182 40.800 0.040 0.000 1.077 195 D HN 0.501 nan 8.370 nan 0.000 0.503 196 I N 1.419 122.034 120.570 0.075 0.000 2.229 196 I HA -0.368 3.792 4.170 -0.016 0.000 0.250 196 I C 2.308 178.382 176.117 -0.072 0.000 1.096 196 I CA 2.022 63.316 61.300 -0.011 0.000 1.358 196 I CB -0.002 37.891 38.000 -0.177 0.000 1.047 196 I HN 0.481 nan 8.210 nan 0.000 0.422 197 T N -2.538 111.869 114.554 -0.245 0.000 2.962 197 T HA -0.188 4.153 4.350 -0.016 0.000 0.270 197 T C 1.739 176.275 174.700 -0.273 0.000 1.088 197 T CA 1.541 63.256 62.100 -0.642 0.000 1.127 197 T CB -0.575 67.832 68.868 -0.768 0.000 0.883 197 T HN 0.496 nan 8.240 nan 0.000 0.493 198 N N 0.312 118.957 118.700 -0.092 0.000 2.405 198 N HA -0.042 4.688 4.740 -0.016 0.000 0.175 198 N C 1.312 176.867 175.510 0.075 0.000 1.051 198 N CA 0.511 53.563 53.050 0.002 0.000 0.899 198 N CB 0.294 38.793 38.487 0.019 0.000 1.000 198 N HN 0.409 nan 8.380 nan 0.000 0.451 199 E N 0.153 120.408 120.200 0.091 0.000 2.276 199 E HA 0.185 4.525 4.350 -0.016 0.000 0.193 199 E C 0.398 177.067 176.600 0.115 0.000 0.983 199 E CA 0.230 56.708 56.400 0.131 0.000 0.861 199 E CB 0.796 30.592 29.700 0.159 0.000 0.817 199 E HN 0.331 nan 8.360 nan 0.000 0.485 200 L N 1.442 122.744 121.223 0.131 0.000 2.301 200 L HA 0.428 4.758 4.340 -0.016 0.000 0.264 200 L C -2.348 174.652 176.870 0.216 0.000 1.016 200 L CA -2.310 52.613 54.840 0.139 0.000 0.821 200 L CB 2.009 44.143 42.059 0.125 0.000 1.346 200 L HN -0.172 nan 8.230 nan 0.000 0.429 201 P HA 0.133 nan 4.420 nan 0.000 0.279 201 P C -0.016 177.197 177.300 -0.146 0.000 1.282 201 P CA -0.339 62.800 63.100 0.064 0.000 0.788 201 P CB 0.865 32.574 31.700 0.016 0.000 1.139 202 E N -1.111 118.847 120.200 -0.403 0.000 2.110 202 E HA -0.132 4.208 4.350 -0.016 0.000 0.193 202 E C -0.108 176.002 176.600 -0.817 0.000 0.988 202 E CA 1.294 57.103 56.400 -0.985 0.000 0.804 202 E CB -0.090 29.179 29.700 -0.718 0.000 0.745 202 E HN 0.439 nan 8.360 nan 0.000 0.458 203 Y N -0.642 119.516 120.300 -0.237 0.000 2.393 203 Y HA 0.352 4.891 4.550 -0.018 0.000 0.341 203 Y C 0.025 175.843 175.900 -0.137 0.000 0.988 203 Y CA -1.048 56.956 58.100 -0.159 0.000 1.078 203 Y CB 1.814 40.197 38.460 -0.128 0.000 1.203 203 Y HN -0.250 nan 8.280 nan 0.000 0.453 204 V N -1.502 118.413 119.914 0.003 0.000 3.181 204 V HA 0.765 4.875 4.120 -0.016 0.000 0.308 204 V C -0.772 175.268 176.094 -0.091 0.000 1.214 204 V CA -0.925 61.332 62.300 -0.072 0.000 1.053 204 V CB 2.055 33.815 31.823 -0.106 0.000 1.069 204 V HN 0.605 nan 8.190 nan 0.000 0.441 205 S N 1.052 116.650 115.700 -0.169 0.000 2.454 205 S HA 0.760 5.220 4.470 -0.016 0.000 0.306 205 S C -0.375 174.185 174.600 -0.066 0.000 1.100 205 S CA -0.345 57.758 58.200 -0.160 0.000 1.087 205 S CB 1.337 64.296 63.200 -0.402 0.000 1.019 205 S HN 1.602 nan 8.310 nan 0.000 0.480 206 V N 1.216 121.150 119.914 0.034 0.000 2.483 206 V HA 1.089 5.199 4.120 -0.016 0.000 0.295 206 V C 0.354 176.551 176.094 0.171 0.000 1.035 206 V CA -0.037 62.239 62.300 -0.039 0.000 0.896 206 V CB 0.779 32.451 31.823 -0.252 0.000 0.986 206 V HN 1.010 nan 8.190 nan 0.000 0.447 207 G N 2.949 111.510 108.800 -0.398 0.000 2.364 207 G HA2 0.533 4.483 3.960 -0.016 0.000 0.286 207 G HA3 0.533 4.483 3.960 -0.016 0.000 0.286 207 G C -1.735 172.267 174.900 -1.497 0.000 1.241 207 G CA -0.739 43.773 45.100 -0.980 0.000 0.887 207 G HN 0.728 nan 8.290 nan 0.000 0.484 208 F N 0.032 119.412 119.950 -0.951 0.000 2.541 208 F HA 0.864 5.380 4.527 -0.018 0.000 0.331 208 F C 0.612 176.041 175.800 -0.618 0.000 1.057 208 F CA -0.957 56.619 58.000 -0.708 0.000 0.975 208 F CB 2.489 41.090 39.000 -0.665 0.000 1.246 208 F HN 0.465 nan 8.300 nan 0.000 0.484 209 S N 0.553 116.157 115.700 -0.161 0.000 2.614 209 S HA 0.858 5.318 4.470 -0.016 0.000 0.275 209 S C -1.337 173.191 174.600 -0.120 0.000 1.161 209 S CA -0.305 57.804 58.200 -0.151 0.000 0.969 209 S CB 0.987 64.127 63.200 -0.100 0.000 1.059 209 S HN 1.033 nan 8.310 nan 0.000 0.482 210 A N 2.616 125.323 122.820 -0.188 0.000 2.566 210 A HA 0.984 5.294 4.320 -0.016 0.000 0.292 210 A C -0.430 176.992 177.584 -0.269 0.000 1.112 210 A CA -0.606 51.233 52.037 -0.329 0.000 0.707 210 A CB 1.698 20.285 19.000 -0.688 0.000 1.302 210 A HN 1.190 nan 8.150 nan 0.000 0.409 211 T N -1.589 112.808 114.554 -0.262 0.000 2.868 211 T HA 0.788 5.128 4.350 -0.016 0.000 0.306 211 T C -0.204 174.532 174.700 0.059 0.000 1.224 211 T CA -0.021 62.043 62.100 -0.060 0.000 1.012 211 T CB 1.257 70.149 68.868 0.040 0.000 1.221 211 T HN 1.516 nan 8.240 nan 0.000 0.499 212 T N -1.038 113.588 114.554 0.121 0.000 2.938 212 T HA 0.788 5.128 4.350 -0.016 0.000 0.285 212 T C 0.874 175.671 174.700 0.160 0.000 1.028 212 T CA -0.522 61.695 62.100 0.194 0.000 1.005 212 T CB 1.011 69.981 68.868 0.170 0.000 1.157 212 T HN 1.107 nan 8.240 nan 0.000 0.550 213 G N -0.326 108.585 108.800 0.184 0.000 2.614 213 G HA2 0.398 4.348 3.960 -0.016 0.000 0.239 213 G HA3 0.398 4.348 3.960 -0.016 0.000 0.239 213 G C 0.605 175.580 174.900 0.125 0.000 1.240 213 G CA -0.814 44.386 45.100 0.167 0.000 0.842 213 G HN 0.801 nan 8.290 nan 0.000 0.584 214 L N 0.383 121.656 121.223 0.084 0.000 2.558 214 L HA 0.138 4.469 4.340 -0.016 0.000 0.225 214 L C 1.058 177.975 176.870 0.079 0.000 1.128 214 L CA 0.230 55.112 54.840 0.071 0.000 0.868 214 L CB -0.275 41.815 42.059 0.052 0.000 1.006 214 L HN 0.268 nan 8.230 nan 0.000 0.454 215 S N -1.140 114.634 115.700 0.123 0.000 2.704 215 S HA 0.239 4.699 4.470 -0.016 0.000 0.305 215 S C 0.809 175.512 174.600 0.171 0.000 1.107 215 S CA -0.749 57.547 58.200 0.161 0.000 0.993 215 S CB 2.122 65.464 63.200 0.236 0.000 1.110 215 S HN 0.008 nan 8.310 nan 0.000 0.534 216 E N 1.344 121.614 120.200 0.117 0.000 2.204 216 E HA -0.070 4.270 4.350 -0.016 0.000 0.195 216 E C 1.627 178.236 176.600 0.016 0.000 0.990 216 E CA 0.944 57.379 56.400 0.058 0.000 0.821 216 E CB -0.447 29.272 29.700 0.032 0.000 0.750 216 E HN 0.807 nan 8.360 nan 0.000 0.477 217 G N -1.319 107.478 108.800 -0.004 0.000 3.233 217 G HA2 -0.023 3.927 3.960 -0.016 0.000 0.234 217 G HA3 -0.023 3.927 3.960 -0.016 0.000 0.234 217 G C -0.141 174.497 174.900 -0.436 0.000 1.137 217 G CA -0.261 44.707 45.100 -0.221 0.000 0.763 217 G HN 0.076 nan 8.290 nan 0.000 0.549 218 Y N 1.429 121.721 120.300 -0.013 0.000 2.960 218 Y HA 0.506 5.046 4.550 -0.017 0.000 0.343 218 Y C 0.304 176.214 175.900 0.017 0.000 1.106 218 Y CA -1.249 56.853 58.100 0.003 0.000 1.221 218 Y CB 0.065 38.544 38.460 0.031 0.000 1.232 218 Y HN 0.143 nan 8.280 nan 0.000 0.577 219 I N -0.855 119.733 120.570 0.030 0.000 2.969 219 I HA 0.872 5.032 4.170 -0.016 0.000 0.307 219 I C -0.932 175.173 176.117 -0.021 0.000 1.149 219 I CA -1.208 60.115 61.300 0.038 0.000 1.008 219 I CB 2.953 40.958 38.000 0.007 0.000 1.232 219 I HN 0.328 nan 8.210 nan 0.000 0.435 220 E N 1.570 121.779 120.200 0.015 0.000 2.409 220 E HA 0.388 4.729 4.350 -0.016 0.000 0.280 220 E C -1.572 174.960 176.600 -0.115 0.000 1.079 220 E CA -0.880 55.489 56.400 -0.052 0.000 0.840 220 E CB 1.875 31.593 29.700 0.030 0.000 1.309 220 E HN 0.789 nan 8.360 nan 0.000 0.447 221 T N -1.134 113.314 114.554 -0.177 0.000 2.934 221 T HA 0.457 4.797 4.350 -0.016 0.000 0.283 221 T C -0.392 174.071 174.700 -0.395 0.000 1.005 221 T CA -0.640 61.365 62.100 -0.158 0.000 1.041 221 T CB 0.952 69.778 68.868 -0.070 0.000 1.042 221 T HN 0.523 nan 8.240 nan 0.000 0.505 222 H N 1.667 120.727 119.070 -0.017 0.000 2.607 222 H HA 0.302 4.847 4.556 -0.017 0.000 0.248 222 H C -1.192 174.057 175.328 -0.132 0.000 1.355 222 H CA -0.700 55.313 56.048 -0.057 0.000 1.524 222 H CB 0.612 30.335 29.762 -0.065 0.000 1.563 222 H HN 0.634 nan 8.280 nan 0.000 0.509 223 D N 2.418 122.783 120.400 -0.058 0.000 2.233 223 D HA 0.191 4.821 4.640 -0.016 0.000 0.240 223 D C 0.301 176.499 176.300 -0.170 0.000 1.074 223 D CA -0.515 53.416 54.000 -0.114 0.000 0.838 223 D CB 2.945 43.706 40.800 -0.065 0.000 1.124 223 D HN 0.128 nan 8.370 nan 0.000 0.475 224 V N 3.698 123.431 119.914 -0.302 0.000 2.383 224 V HA 0.147 4.257 4.120 -0.016 0.000 0.275 224 V C 1.448 177.483 176.094 -0.098 0.000 1.036 224 V CA -0.381 61.723 62.300 -0.327 0.000 0.889 224 V CB 1.329 32.722 31.823 -0.716 0.000 0.985 224 V HN 0.486 nan 8.190 nan 0.000 0.459 225 L N 3.575 124.845 121.223 0.078 0.000 2.375 225 L HA 0.213 4.543 4.340 -0.016 0.000 0.215 225 L C 0.739 177.836 176.870 0.378 0.000 1.108 225 L CA 0.512 55.472 54.840 0.200 0.000 0.830 225 L CB 0.199 42.335 42.059 0.129 0.000 0.959 225 L HN 0.849 nan 8.230 nan 0.000 0.457 226 S N -2.595 113.387 115.700 0.469 0.000 2.578 226 S HA 0.470 4.931 4.470 -0.016 0.000 0.272 226 S C -2.083 172.972 174.600 0.759 0.000 1.145 226 S CA -0.851 57.681 58.200 0.554 0.000 0.835 226 S CB 1.899 65.298 63.200 0.332 0.000 1.104 226 S HN 0.138 nan 8.310 nan 0.000 0.458 227 W N 1.317 122.966 121.300 0.581 0.000 3.439 227 W HA 0.745 5.402 4.660 -0.004 0.000 0.323 227 W C -1.662 175.193 176.519 0.559 0.000 1.174 227 W CA -0.368 57.399 57.345 0.704 0.000 1.224 227 W CB 1.710 31.750 29.460 0.966 0.000 1.348 227 W HN 0.863 nan 8.180 nan 0.000 0.498 228 S N 4.857 120.860 115.700 0.504 0.000 2.542 228 S HA 0.829 5.289 4.470 -0.016 0.000 0.293 228 S C -1.856 172.675 174.600 -0.115 0.000 1.089 228 S CA -0.472 57.749 58.200 0.034 0.000 0.961 228 S CB 1.850 65.102 63.200 0.087 0.000 1.062 228 S HN 0.320 nan 8.310 nan 0.000 0.483 229 F N 1.381 120.862 119.950 -0.783 0.000 2.628 229 F HA 0.708 5.229 4.527 -0.009 0.000 0.309 229 F C -1.341 174.172 175.800 -0.480 0.000 1.108 229 F CA -0.266 57.317 58.000 -0.694 0.000 0.971 229 F CB 1.212 39.464 39.000 -1.245 0.000 1.279 229 F HN 0.707 nan 8.300 nan 0.000 0.441 230 A N 3.388 125.647 122.820 -0.935 0.000 2.488 230 A HA 0.734 5.045 4.320 -0.016 0.000 0.298 230 A C -1.520 175.687 177.584 -0.628 0.000 1.044 230 A CA -0.344 51.388 52.037 -0.507 0.000 0.693 230 A CB 1.739 20.632 19.000 -0.179 0.000 1.272 230 A HN 0.952 nan 8.150 nan 0.000 0.402 231 S N 1.581 117.148 115.700 -0.222 0.000 2.541 231 S HA 0.741 5.201 4.470 -0.016 0.000 0.280 231 S C -1.305 173.333 174.600 0.064 0.000 1.112 231 S CA -0.560 57.637 58.200 -0.004 0.000 0.925 231 S CB 1.473 64.805 63.200 0.220 0.000 1.067 231 S HN 0.783 nan 8.310 nan 0.000 0.479 232 K N 3.466 123.920 120.400 0.089 0.000 2.507 232 K HA 0.522 4.832 4.320 -0.016 0.000 0.251 232 K C -2.086 174.573 176.600 0.097 0.000 0.943 232 K CA -0.720 55.610 56.287 0.073 0.000 0.794 232 K CB 1.555 34.076 32.500 0.035 0.000 1.188 232 K HN 0.615 nan 8.250 nan 0.000 0.428 233 L N 6.489 127.764 121.223 0.087 0.000 2.319 233 L HA 0.527 4.857 4.340 -0.016 0.000 0.281 233 L C -2.587 174.322 176.870 0.065 0.000 1.005 233 L CA -1.739 53.153 54.840 0.087 0.000 0.828 233 L CB 1.425 43.530 42.059 0.076 0.000 1.227 233 L HN 0.482 nan 8.230 nan 0.000 0.415 234 P HA 0.283 nan 4.420 nan 0.000 0.277 234 P C -0.700 176.627 177.300 0.046 0.000 1.276 234 P CA -0.111 63.017 63.100 0.048 0.000 0.788 234 P CB 0.770 32.496 31.700 0.044 0.000 1.114 235 D N -1.885 118.537 120.400 0.038 0.000 2.323 235 D HA 0.017 4.647 4.640 -0.016 0.000 0.218 235 D C 0.067 176.388 176.300 0.035 0.000 0.973 235 D CA 0.778 54.799 54.000 0.036 0.000 0.890 235 D CB -0.129 40.689 40.800 0.030 0.000 1.011 235 D HN 0.477 nan 8.370 nan 0.000 0.499 236 D N -0.580 119.839 120.400 0.032 0.000 2.569 236 D HA 0.185 4.815 4.640 -0.016 0.000 0.266 236 D C 1.106 177.426 176.300 0.033 0.000 1.164 236 D CA -0.634 53.384 54.000 0.030 0.000 1.071 236 D CB 0.581 41.394 40.800 0.023 0.000 1.183 236 D HN -0.084 nan 8.370 nan 0.000 0.613 237 S N -1.143 114.575 115.700 0.030 0.000 2.383 237 S HA -0.137 4.323 4.470 -0.016 0.000 0.229 237 S C 0.932 175.548 174.600 0.026 0.000 1.030 237 S CA 0.825 59.043 58.200 0.030 0.000 1.002 237 S CB -1.419 61.795 63.200 0.023 0.000 0.829 237 S HN 0.629 nan 8.310 nan 0.000 0.467 238 T N 3.716 118.281 114.554 0.019 0.000 2.640 238 T HA 0.393 4.733 4.350 -0.016 0.000 0.252 238 T C 0.421 175.130 174.700 0.016 0.000 1.038 238 T CA 0.336 62.444 62.100 0.013 0.000 1.307 238 T CB -0.525 68.349 68.868 0.009 0.000 1.014 238 T HN 0.570 nan 8.240 nan 0.000 0.523 239 A N 3.134 125.962 122.820 0.013 0.000 2.366 239 A HA 0.597 4.907 4.320 -0.016 0.000 0.249 239 A C 0.681 178.264 177.584 -0.001 0.000 1.084 239 A CA -0.375 51.671 52.037 0.015 0.000 0.794 239 A CB 0.147 19.153 19.000 0.011 0.000 1.034 239 A HN 0.974 nan 8.150 nan 0.000 0.491 240 E N 2.437 122.636 120.200 -0.002 0.000 2.343 240 E HA 0.571 4.911 4.350 -0.016 0.000 0.260 240 E C -2.957 173.624 176.600 -0.032 0.000 0.908 240 E CA -1.888 54.503 56.400 -0.016 0.000 0.814 240 E CB 0.618 30.315 29.700 -0.006 0.000 1.302 240 E HN 0.681 nan 8.360 nan 0.000 0.408 241 P HA 0.125 nan 4.420 nan 0.000 0.267 241 P C 0.237 177.491 177.300 -0.076 0.000 1.201 241 P CA -0.332 62.716 63.100 -0.087 0.000 0.775 241 P CB 0.978 32.618 31.700 -0.100 0.000 0.854 242 L N 1.188 122.350 121.223 -0.102 0.000 2.470 242 L HA 0.114 4.444 4.340 -0.016 0.000 0.243 242 L C 0.740 177.566 176.870 -0.074 0.000 1.227 242 L CA 0.087 54.871 54.840 -0.093 0.000 0.824 242 L CB 0.116 42.086 42.059 -0.150 0.000 1.175 242 L HN 0.374 nan 8.230 nan 0.000 0.503 243 D N -0.180 120.194 120.400 -0.044 0.000 2.485 243 D HA 0.239 4.869 4.640 -0.016 0.000 0.229 243 D C 0.921 177.233 176.300 0.019 0.000 1.101 243 D CA -0.180 53.811 54.000 -0.014 0.000 0.906 243 D CB 0.620 41.422 40.800 0.002 0.000 1.019 243 D HN 0.296 nan 8.370 nan 0.000 0.516 244 L N 2.272 123.493 121.223 -0.003 0.000 2.201 244 L HA -0.014 4.316 4.340 -0.016 0.000 0.212 244 L C 2.392 179.317 176.870 0.092 0.000 1.105 244 L CA 0.692 55.561 54.840 0.049 0.000 0.775 244 L CB -0.371 41.678 42.059 -0.017 0.000 0.913 244 L HN 0.424 nan 8.230 nan 0.000 0.440 245 A N -0.260 122.584 122.820 0.039 0.000 1.851 245 A HA -0.270 4.040 4.320 -0.016 0.000 0.216 245 A C 2.571 180.170 177.584 0.026 0.000 1.195 245 A CA 2.334 54.385 52.037 0.023 0.000 0.622 245 A CB -0.908 18.096 19.000 0.005 0.000 0.831 245 A HN 0.324 nan 8.150 nan 0.000 0.444 246 S N -2.368 113.349 115.700 0.029 0.000 2.423 246 S HA -0.136 4.324 4.470 -0.016 0.000 0.231 246 S C 1.792 176.403 174.600 0.019 0.000 1.014 246 S CA 1.393 59.602 58.200 0.015 0.000 0.965 246 S CB -0.517 62.692 63.200 0.015 0.000 0.785 246 S HN 0.635 nan 8.310 nan 0.000 0.495 247 Y N 1.711 121.979 120.300 -0.053 0.000 2.109 247 Y HA 0.009 4.541 4.550 -0.031 0.000 0.285 247 Y C 1.851 177.718 175.900 -0.056 0.000 1.131 247 Y CA 1.700 59.761 58.100 -0.065 0.000 1.121 247 Y CB -0.624 37.788 38.460 -0.081 0.000 0.987 247 Y HN 0.207 nan 8.280 nan 0.000 0.495 248 L N -0.635 120.548 121.223 -0.067 0.000 2.042 248 L HA -0.253 4.077 4.340 -0.016 0.000 0.210 248 L C 2.328 179.096 176.870 -0.169 0.000 1.076 248 L CA 1.492 56.245 54.840 -0.146 0.000 0.749 248 L CB -0.708 41.361 42.059 0.017 0.000 0.893 248 L HN 0.185 nan 8.230 nan 0.000 0.432 249 V N -0.388 119.462 119.914 -0.107 0.000 2.379 249 V HA -0.216 3.894 4.120 -0.016 0.000 0.245 249 V C 3.037 179.062 176.094 -0.116 0.000 1.044 249 V CA 2.136 64.384 62.300 -0.088 0.000 1.036 249 V CB -1.099 30.693 31.823 -0.051 0.000 0.664 249 V HN 0.522 nan 8.190 nan 0.000 0.453 250 R N -0.032 120.382 120.500 -0.143 0.000 2.236 250 R HA -0.004 4.326 4.340 -0.016 0.000 0.208 250 R C 1.689 177.864 176.300 -0.209 0.000 1.036 250 R CA 1.610 57.624 56.100 -0.144 0.000 1.001 250 R CB -0.805 29.427 30.300 -0.114 0.000 0.896 250 R HN 0.656 nan 8.270 nan 0.000 0.464 251 N N -1.595 116.905 118.700 -0.333 0.000 2.677 251 N HA 0.081 4.811 4.740 -0.016 0.000 0.242 251 N C 1.691 177.043 175.510 -0.264 0.000 1.044 251 N CA 1.196 54.015 53.050 -0.386 0.000 0.934 251 N CB 0.511 38.547 38.487 -0.751 0.000 1.595 251 N HN 0.119 nan 8.380 nan 0.000 0.459 252 V N 1.786 121.541 119.914 -0.266 0.000 2.300 252 V HA 0.138 4.248 4.120 -0.016 0.000 0.241 252 V C 1.275 177.334 176.094 -0.059 0.000 1.034 252 V CA 0.867 63.101 62.300 -0.110 0.000 1.021 252 V CB -0.477 31.307 31.823 -0.065 0.000 0.662 252 V HN 0.058 nan 8.190 nan 0.000 0.458 253 L N 0.000 121.183 121.223 -0.066 0.000 2.949 253 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 253 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 253 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502