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 2rfc_1_C DATA FIRST_RESID 12 DATA SEQUENCE LNDPVHYDGA WHVYKYSDVK HVLMNDKIFS SNPGNRYSXX XGISFITMDN DATA SEQUENCE PEHKEFRDIS APYFLPSKIN DYKDFIEETS NDLIKNIDNK DIISEYAVRL DATA SEQUENCE PVNIISKILG IPDSDMPLFK LWSDYIIGNK RDENFNYVNN RMVSRLLEIF DATA SEQUENCE KSDSHGIINV LAGSSLKNRK LTMDEKIKYI MLLIIGGNET TTNLIGNMIR DATA SEQUENCE VIDENPDIID DALKNRSGFV EETLRYYSPI QFLPHRFAAE DSYINNKKIK DATA SEQUENCE KGDQVIVYLG SANRDETFFD EPDLFKIGRR EMHLAFGIGI HMCLGAPLAR DATA SEQUENCE LEASIALNDI LNHFKRIKID YKKSRLLDNK MVLGYDKLFL S 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.824 176.870 -0.077 0.000 1.165 12 L CA 0.000 54.733 54.840 -0.179 0.000 0.813 12 L CB 0.000 41.950 42.059 -0.182 0.000 0.961 13 N N -1.478 117.206 118.700 -0.026 0.000 2.691 13 N HA 0.097 4.838 4.740 0.001 0.000 0.263 13 N C -1.704 173.873 175.510 0.111 0.000 1.559 13 N CA -0.180 52.896 53.050 0.043 0.000 1.479 13 N CB 0.476 38.978 38.487 0.025 0.000 1.936 13 N HN 0.646 nan 8.380 nan 0.000 1.158 14 D N 1.429 121.907 120.400 0.131 0.000 2.487 14 D HA 0.467 5.108 4.640 0.001 0.000 0.262 14 D C -2.291 174.153 176.300 0.240 0.000 1.130 14 D CA -0.881 53.216 54.000 0.163 0.000 1.038 14 D CB 0.731 41.614 40.800 0.139 0.000 1.142 14 D HN 0.214 nan 8.370 nan 0.000 0.575 15 P HA 0.077 nan 4.420 nan 0.000 0.276 15 P C -0.243 177.342 177.300 0.474 0.000 1.253 15 P CA -0.291 62.995 63.100 0.311 0.000 0.766 15 P CB 0.753 32.544 31.700 0.152 0.000 0.845 16 V N 1.892 122.104 119.914 0.497 0.000 3.211 16 V HA 0.602 4.723 4.120 0.001 0.000 0.319 16 V C -0.594 175.725 176.094 0.375 0.000 1.096 16 V CA -0.566 61.996 62.300 0.437 0.000 1.029 16 V CB 1.820 33.869 31.823 0.377 0.000 1.137 16 V HN 0.642 nan 8.190 nan 0.000 0.453 17 H N 2.599 121.666 119.070 -0.005 0.000 2.906 17 H HA 0.632 5.189 4.556 0.002 0.000 0.324 17 H C -1.509 173.793 175.328 -0.044 0.000 0.973 17 H CA -0.470 55.343 56.048 -0.392 0.000 1.321 17 H CB 1.213 30.262 29.762 -1.188 0.000 1.535 17 H HN 0.958 nan 8.280 nan 0.000 0.518 18 Y N 0.819 121.265 120.300 0.243 0.000 2.689 18 Y HA 0.282 4.833 4.550 0.001 0.000 0.333 18 Y C -0.151 175.864 175.900 0.192 0.000 1.208 18 Y CA -1.152 57.061 58.100 0.190 0.000 1.055 18 Y CB 0.503 39.020 38.460 0.096 0.000 1.304 18 Y HN 0.436 nan 8.280 nan 0.000 0.455 19 D N 0.461 120.950 120.400 0.149 0.000 2.913 19 D HA -0.088 4.553 4.640 0.001 0.000 0.228 19 D C 0.900 177.180 176.300 -0.032 0.000 1.180 19 D CA 2.624 56.653 54.000 0.047 0.000 0.761 19 D CB -1.192 39.631 40.800 0.038 0.000 1.085 19 D HN 1.458 nan 8.370 nan 0.000 0.420 20 G N -1.871 106.919 108.800 -0.016 0.000 2.893 20 G HA2 0.272 4.233 3.960 0.001 0.000 0.160 20 G HA3 0.272 4.233 3.960 0.001 0.000 0.160 20 G C 0.200 175.035 174.900 -0.108 0.000 2.432 20 G CA 0.463 45.550 45.100 -0.022 0.000 1.388 20 G HN 0.918 nan 8.290 nan 0.000 0.415 21 A N -0.677 121.887 122.820 -0.426 0.000 3.184 21 A HA 0.760 5.081 4.320 0.001 0.000 0.206 21 A C -1.248 175.557 177.584 -1.297 0.000 1.262 21 A CA -0.440 51.126 52.037 -0.785 0.000 0.891 21 A CB 0.245 18.930 19.000 -0.525 0.000 1.526 21 A HN 0.667 nan 8.150 nan 0.000 0.508 22 W N 0.405 121.112 121.300 -0.989 0.000 2.376 22 W HA 0.530 5.191 4.660 0.002 0.000 0.322 22 W C -0.265 175.760 176.519 -0.824 0.000 1.160 22 W CA 0.279 57.162 57.345 -0.770 0.000 1.218 22 W CB 0.826 29.990 29.460 -0.492 0.000 1.205 22 W HN 0.456 nan 8.180 nan 0.000 0.559 23 H N 2.473 121.576 119.070 0.055 0.000 2.539 23 H HA 0.402 4.959 4.556 0.001 0.000 0.332 23 H C -0.900 174.349 175.328 -0.131 0.000 1.031 23 H CA -0.721 55.277 56.048 -0.083 0.000 1.206 23 H CB 1.517 31.238 29.762 -0.068 0.000 1.446 23 H HN 0.072 nan 8.280 nan 0.000 0.496 24 V N 5.283 125.118 119.914 -0.131 0.000 2.284 24 V HA 0.080 4.201 4.120 0.001 0.000 0.274 24 V C 0.103 176.158 176.094 -0.065 0.000 1.023 24 V CA -0.444 61.802 62.300 -0.090 0.000 0.808 24 V CB -0.043 31.681 31.823 -0.164 0.000 1.035 24 V HN 0.739 nan 8.190 nan 0.000 0.445 25 Y N 1.711 122.105 120.300 0.157 0.000 2.347 25 Y HA 0.188 4.739 4.550 0.001 0.000 0.294 25 Y C 1.730 177.703 175.900 0.123 0.000 1.117 25 Y CA 0.364 58.536 58.100 0.120 0.000 1.184 25 Y CB 0.295 38.754 38.460 -0.002 0.000 1.047 25 Y HN 0.378 nan 8.280 nan 0.000 0.546 26 K N -0.497 120.051 120.400 0.247 0.000 2.188 26 K HA -0.101 4.220 4.320 0.001 0.000 0.246 26 K C 0.577 177.293 176.600 0.194 0.000 1.026 26 K CA -0.022 56.391 56.287 0.210 0.000 0.871 26 K CB 0.199 32.799 32.500 0.166 0.000 1.042 26 K HN 0.085 nan 8.250 nan 0.000 0.509 27 Y N 0.160 120.501 120.300 0.068 0.000 2.177 27 Y HA -0.166 4.384 4.550 0.001 0.000 0.291 27 Y C 2.646 178.493 175.900 -0.088 0.000 1.117 27 Y CA 2.079 60.171 58.100 -0.014 0.000 1.114 27 Y CB -0.455 37.966 38.460 -0.064 0.000 1.017 27 Y HN 0.742 nan 8.280 nan 0.000 0.505 28 S N 0.030 115.764 115.700 0.057 0.000 2.370 28 S HA -0.207 4.264 4.470 0.001 0.000 0.226 28 S C 1.475 176.044 174.600 -0.051 0.000 1.033 28 S CA 1.993 60.172 58.200 -0.035 0.000 1.011 28 S CB -0.618 62.615 63.200 0.056 0.000 0.852 28 S HN 0.582 nan 8.310 nan 0.000 0.457 29 D N 0.349 120.746 120.400 -0.005 0.000 2.371 29 D HA 0.050 4.691 4.640 0.001 0.000 0.221 29 D C 1.681 177.913 176.300 -0.113 0.000 0.986 29 D CA 0.441 54.436 54.000 -0.009 0.000 0.899 29 D CB 0.115 40.916 40.800 0.001 0.000 0.902 29 D HN 0.383 nan 8.370 nan 0.000 0.530 30 V N 0.178 119.992 119.914 -0.168 0.000 2.599 30 V HA -0.052 4.069 4.120 0.001 0.000 0.237 30 V C 2.332 178.282 176.094 -0.239 0.000 1.081 30 V CA 0.419 62.588 62.300 -0.219 0.000 1.107 30 V CB -0.163 31.535 31.823 -0.208 0.000 0.808 30 V HN -0.012 nan 8.190 nan 0.000 0.486 31 K N -0.164 120.021 120.400 -0.358 0.000 2.127 31 K HA -0.297 4.024 4.320 0.001 0.000 0.208 31 K C 2.064 178.608 176.600 -0.094 0.000 1.047 31 K CA 2.265 58.369 56.287 -0.304 0.000 0.927 31 K CB -0.337 31.889 32.500 -0.456 0.000 0.716 31 K HN 0.718 nan 8.250 nan 0.000 0.450 32 H N -0.592 118.373 119.070 -0.174 0.000 2.393 32 H HA -0.141 4.416 4.556 0.001 0.000 0.300 32 H C 1.980 177.275 175.328 -0.055 0.000 1.043 32 H CA 1.868 57.868 56.048 -0.081 0.000 1.205 32 H CB -0.163 29.561 29.762 -0.062 0.000 1.411 32 H HN 0.004 nan 8.280 nan 0.000 0.560 33 V N 1.055 120.846 119.914 -0.205 0.000 2.353 33 V HA -0.356 3.765 4.120 0.001 0.000 0.260 33 V C 2.726 178.730 176.094 -0.150 0.000 1.091 33 V CA 2.086 64.102 62.300 -0.473 0.000 1.088 33 V CB -0.669 30.683 31.823 -0.785 0.000 0.672 33 V HN 0.391 nan 8.190 nan 0.000 0.455 34 L N -1.994 119.163 121.223 -0.110 0.000 1.993 34 L HA -0.143 4.197 4.340 0.001 0.000 0.206 34 L C 2.624 179.510 176.870 0.027 0.000 1.074 34 L CA 1.381 56.190 54.840 -0.053 0.000 0.746 34 L CB -0.529 41.483 42.059 -0.079 0.000 0.896 34 L HN 0.251 nan 8.230 nan 0.000 0.435 35 M N -0.156 119.465 119.600 0.035 0.000 2.110 35 M HA -0.223 4.258 4.480 0.001 0.000 0.257 35 M C 0.789 177.138 176.300 0.082 0.000 1.071 35 M CA 1.467 56.797 55.300 0.051 0.000 1.096 35 M CB -1.390 31.235 32.600 0.043 0.000 1.300 35 M HN 0.263 nan 8.290 nan 0.000 0.411 36 N N 2.896 121.684 118.700 0.146 0.000 2.454 36 N HA -0.044 4.697 4.740 0.001 0.000 0.285 36 N C 0.482 176.066 175.510 0.123 0.000 1.233 36 N CA 0.214 53.345 53.050 0.135 0.000 1.036 36 N CB 0.133 38.737 38.487 0.194 0.000 1.423 36 N HN 0.425 nan 8.380 nan 0.000 0.495 37 D N 1.325 121.772 120.400 0.078 0.000 2.277 37 D HA -0.109 4.532 4.640 0.001 0.000 0.208 37 D C 0.988 177.309 176.300 0.035 0.000 0.962 37 D CA 0.706 54.753 54.000 0.079 0.000 0.865 37 D CB 0.288 41.142 40.800 0.090 0.000 0.939 37 D HN 0.289 nan 8.370 nan 0.000 0.510 38 K N 0.650 121.050 120.400 -0.000 0.000 2.002 38 K HA -0.032 4.289 4.320 0.001 0.000 0.209 38 K C 2.508 179.044 176.600 -0.107 0.000 1.048 38 K CA 1.041 57.308 56.287 -0.034 0.000 0.930 38 K CB -0.034 32.446 32.500 -0.034 0.000 0.714 38 K HN 0.177 nan 8.250 nan 0.000 0.438 39 I N 0.097 120.545 120.570 -0.204 0.000 2.163 39 I HA -0.222 3.949 4.170 0.001 0.000 0.243 39 I C 0.497 176.209 176.117 -0.676 0.000 1.085 39 I CA 1.223 62.220 61.300 -0.505 0.000 1.347 39 I CB -0.118 37.411 38.000 -0.784 0.000 1.044 39 I HN -0.037 nan 8.210 nan 0.000 0.408 40 F N 0.321 120.236 119.950 -0.059 0.000 2.382 40 F HA 0.355 4.883 4.527 0.001 0.000 0.361 40 F C 0.588 176.365 175.800 -0.040 0.000 1.109 40 F CA -0.567 57.390 58.000 -0.072 0.000 1.031 40 F CB 1.236 40.152 39.000 -0.140 0.000 1.234 40 F HN -0.225 nan 8.300 nan 0.000 0.445 41 S N 0.929 116.720 115.700 0.152 0.000 2.617 41 S HA 0.240 4.710 4.470 0.001 0.000 0.259 41 S C 0.906 175.585 174.600 0.132 0.000 1.301 41 S CA -0.418 57.855 58.200 0.122 0.000 0.984 41 S CB 0.714 63.977 63.200 0.107 0.000 0.954 41 S HN 0.588 nan 8.310 nan 0.000 0.572 42 S N 2.267 118.008 115.700 0.068 0.000 2.574 42 S HA 0.267 4.737 4.470 0.001 0.000 0.242 42 S C -0.140 174.552 174.600 0.154 0.000 0.982 42 S CA -0.736 57.462 58.200 -0.002 0.000 0.977 42 S CB -0.731 62.281 63.200 -0.313 0.000 0.814 42 S HN 0.752 nan 8.310 nan 0.000 0.464 43 N N 0.305 119.144 118.700 0.232 0.000 3.043 43 N HA 0.189 4.930 4.740 0.001 0.000 0.243 43 N C -3.903 171.190 175.510 -0.695 0.000 1.347 43 N CA -1.183 51.877 53.050 0.017 0.000 0.896 43 N CB 1.255 39.726 38.487 -0.028 0.000 1.501 43 N HN -0.181 nan 8.380 nan 0.000 0.504 44 P HA 0.198 nan 4.420 nan 0.000 0.295 44 P C 1.060 178.104 177.300 -0.428 0.000 1.354 44 P CA 0.083 62.530 63.100 -1.089 0.000 0.814 44 P CB 1.077 32.291 31.700 -0.809 0.000 0.935 45 G N 4.858 113.457 108.800 -0.336 0.000 2.839 45 G HA2 -0.382 3.579 3.960 0.001 0.000 0.221 45 G HA3 -0.382 3.579 3.960 0.001 0.000 0.221 45 G C 1.343 176.176 174.900 -0.112 0.000 1.271 45 G CA 1.141 46.141 45.100 -0.167 0.000 0.789 45 G HN 0.585 nan 8.290 nan 0.000 0.659 46 N N -0.552 118.096 118.700 -0.087 0.000 2.054 46 N HA 0.002 4.743 4.740 0.001 0.000 0.193 46 N C 0.509 175.992 175.510 -0.045 0.000 1.066 46 N CA 0.756 53.776 53.050 -0.049 0.000 0.853 46 N CB 0.230 38.699 38.487 -0.031 0.000 1.048 46 N HN 0.205 nan 8.380 nan 0.000 0.431 47 R N -1.333 119.147 120.500 -0.033 0.000 4.887 47 R HA 0.028 4.369 4.340 0.001 0.000 0.269 47 R C -1.181 175.157 176.300 0.063 0.000 0.993 47 R CA -0.324 55.780 56.100 0.006 0.000 1.421 47 R CB -0.494 29.814 30.300 0.012 0.000 1.236 47 R HN 0.385 nan 8.270 nan 0.000 0.603 48 Y N 2.283 122.567 120.300 -0.027 0.000 2.559 48 Y HA 0.340 4.891 4.550 0.002 0.000 0.279 48 Y C 0.364 176.328 175.900 0.108 0.000 1.117 48 Y CA 0.947 59.068 58.100 0.035 0.000 1.263 48 Y CB 0.746 39.261 38.460 0.092 0.000 1.230 48 Y HN 0.707 nan 8.280 nan 0.000 0.528 54 I N -1.395 119.112 120.570 -0.104 0.000 3.981 54 I HA 0.824 4.995 4.170 0.001 0.000 0.275 54 I C 0.906 176.930 176.117 -0.156 0.000 1.088 54 I CA -0.353 60.891 61.300 -0.093 0.000 1.409 54 I CB 0.648 38.624 38.000 -0.041 0.000 1.137 54 I HN 1.413 nan 8.210 nan 0.000 0.385 55 S N 0.666 116.287 115.700 -0.131 0.000 3.525 55 S HA -0.304 4.167 4.470 0.001 0.000 0.629 55 S C 0.652 175.127 174.600 -0.208 0.000 2.621 55 S CA 1.469 59.558 58.200 -0.185 0.000 3.752 55 S CB -1.508 61.525 63.200 -0.278 0.000 0.260 55 S HN 1.412 nan 8.310 nan 0.000 1.214 56 F N 1.093 120.895 119.950 -0.247 0.000 2.771 56 F HA 0.394 4.922 4.527 0.001 0.000 0.299 56 F C 1.735 177.548 175.800 0.022 0.000 1.177 56 F CA 0.915 58.802 58.000 -0.189 0.000 1.450 56 F CB -0.485 38.415 39.000 -0.167 0.000 1.114 56 F HN 0.424 nan 8.300 nan 0.000 0.587 57 I N 1.249 121.799 120.570 -0.034 0.000 3.564 57 I HA -0.028 4.143 4.170 0.001 0.000 0.294 57 I C 0.949 177.128 176.117 0.102 0.000 1.289 57 I CA 1.001 62.371 61.300 0.118 0.000 1.325 57 I CB -0.286 37.650 38.000 -0.106 0.000 1.039 57 I HN 0.425 nan 8.210 nan 0.000 0.474 58 T N -2.876 111.734 114.554 0.093 0.000 3.332 58 T HA 0.312 4.663 4.350 0.001 0.000 0.304 58 T C 0.420 175.168 174.700 0.079 0.000 0.971 58 T CA -0.512 61.618 62.100 0.051 0.000 0.954 58 T CB 0.113 68.992 68.868 0.017 0.000 1.175 58 T HN -0.133 nan 8.240 nan 0.000 0.519 59 M N 1.928 121.640 119.600 0.186 0.000 2.267 59 M HA 0.548 5.029 4.480 0.001 0.000 0.303 59 M C -0.291 176.178 176.300 0.281 0.000 1.164 59 M CA -0.098 55.295 55.300 0.156 0.000 1.060 59 M CB 0.691 33.367 32.600 0.127 0.000 1.455 59 M HN 0.165 nan 8.290 nan 0.000 0.483 60 D N -0.454 120.071 120.400 0.208 0.000 2.585 60 D HA 0.282 4.923 4.640 0.001 0.000 0.254 60 D C 0.485 176.886 176.300 0.168 0.000 1.067 60 D CA -0.478 53.638 54.000 0.194 0.000 1.090 60 D CB 0.989 41.855 40.800 0.109 0.000 1.408 60 D HN 0.654 nan 8.370 nan 0.000 0.554 61 N N 0.658 119.423 118.700 0.108 0.000 1.300 61 N HA -0.251 4.490 4.740 0.001 0.000 0.110 61 N C -1.213 174.354 175.510 0.096 0.000 0.359 61 N CA 3.426 56.518 53.050 0.071 0.000 0.807 61 N CB -0.756 37.761 38.487 0.050 0.000 0.661 61 N HN 0.338 nan 8.380 nan 0.000 1.393 62 P HA -0.088 nan 4.420 nan 0.000 0.214 62 P C 0.767 178.153 177.300 0.144 0.000 1.162 62 P CA 1.664 64.823 63.100 0.099 0.000 0.871 62 P CB -0.153 31.594 31.700 0.078 0.000 0.783 63 E N -1.002 119.308 120.200 0.183 0.000 2.085 63 E HA -0.250 4.101 4.350 0.001 0.000 0.194 63 E C 2.227 179.031 176.600 0.341 0.000 0.994 63 E CA 1.083 57.657 56.400 0.291 0.000 0.801 63 E CB -0.620 29.221 29.700 0.235 0.000 0.743 63 E HN 0.380 nan 8.360 nan 0.000 0.453 64 H N 1.002 120.151 119.070 0.132 0.000 2.362 64 H HA -0.158 4.399 4.556 0.001 0.000 0.294 64 H C 1.828 177.135 175.328 -0.034 0.000 1.113 64 H CA 2.110 58.189 56.048 0.051 0.000 1.253 64 H CB 0.279 30.018 29.762 -0.038 0.000 1.363 64 H HN -0.110 nan 8.280 nan 0.000 0.494 65 K N 0.406 120.809 120.400 0.005 0.000 2.167 65 K HA -0.036 4.285 4.320 0.001 0.000 0.203 65 K C 2.206 178.756 176.600 -0.083 0.000 1.052 65 K CA 1.009 57.240 56.287 -0.094 0.000 0.956 65 K CB -0.023 32.485 32.500 0.013 0.000 0.735 65 K HN 0.572 nan 8.250 nan 0.000 0.451 66 E N -0.361 119.848 120.200 0.015 0.000 2.150 66 E HA -0.112 4.239 4.350 0.001 0.000 0.193 66 E C 1.715 178.222 176.600 -0.154 0.000 0.985 66 E CA 0.938 57.303 56.400 -0.058 0.000 0.814 66 E CB -0.061 29.611 29.700 -0.047 0.000 0.752 66 E HN 0.170 nan 8.360 nan 0.000 0.466 67 F N 0.404 120.301 119.950 -0.088 0.000 2.123 67 F HA 0.006 4.534 4.527 0.001 0.000 0.289 67 F C 2.604 178.274 175.800 -0.217 0.000 1.099 67 F CA 0.899 58.899 58.000 0.000 0.000 1.234 67 F CB -0.352 38.722 39.000 0.123 0.000 1.034 67 F HN -0.160 nan 8.300 nan 0.000 0.479 68 R N 0.616 120.731 120.500 -0.642 0.000 2.105 68 R HA -0.176 4.165 4.340 0.001 0.000 0.239 68 R C 1.442 177.511 176.300 -0.385 0.000 1.135 68 R CA 2.065 57.509 56.100 -1.093 0.000 0.967 68 R CB -0.446 29.030 30.300 -1.374 0.000 0.861 68 R HN 0.134 nan 8.270 nan 0.000 0.442 69 D N 0.345 120.599 120.400 -0.243 0.000 2.310 69 D HA -0.084 4.557 4.640 0.001 0.000 0.212 69 D C 1.603 177.868 176.300 -0.059 0.000 0.965 69 D CA 0.750 54.684 54.000 -0.111 0.000 0.879 69 D CB -0.013 40.735 40.800 -0.086 0.000 0.921 69 D HN 0.392 nan 8.370 nan 0.000 0.510 70 I N 0.170 120.701 120.570 -0.065 0.000 2.700 70 I HA -0.178 3.993 4.170 0.001 0.000 0.261 70 I C 1.298 177.368 176.117 -0.077 0.000 1.219 70 I CA 1.062 62.307 61.300 -0.091 0.000 1.463 70 I CB -0.000 37.898 38.000 -0.169 0.000 1.092 70 I HN 0.006 nan 8.210 nan 0.000 0.452 71 S N -1.527 114.192 115.700 0.031 0.000 2.976 71 S HA 0.349 4.819 4.470 0.001 0.000 0.252 71 S C 1.255 176.023 174.600 0.280 0.000 0.940 71 S CA 0.109 58.346 58.200 0.062 0.000 1.283 71 S CB 0.109 63.377 63.200 0.113 0.000 1.194 71 S HN 0.160 nan 8.310 nan 0.000 0.662 72 A N 3.881 126.814 122.820 0.187 0.000 1.873 72 A HA 0.197 4.518 4.320 0.001 0.000 0.215 72 A C 0.468 178.228 177.584 0.293 0.000 1.186 72 A CA 1.563 53.725 52.037 0.210 0.000 0.616 72 A CB -1.728 17.303 19.000 0.052 0.000 0.823 72 A HN 0.589 nan 8.150 nan 0.000 0.442 73 P HA -0.248 nan 4.420 nan 0.000 0.218 73 P C 0.945 178.342 177.300 0.163 0.000 1.154 73 P CA 1.707 64.912 63.100 0.175 0.000 0.872 73 P CB -0.387 31.410 31.700 0.161 0.000 0.790 74 Y N -1.426 118.911 120.300 0.062 0.000 2.333 74 Y HA -0.060 4.491 4.550 0.002 0.000 0.290 74 Y C 2.105 177.894 175.900 -0.185 0.000 1.144 74 Y CA 0.921 58.980 58.100 -0.068 0.000 1.228 74 Y CB -1.380 37.034 38.460 -0.076 0.000 0.985 74 Y HN -0.103 nan 8.280 nan 0.000 0.542 75 F N -0.548 119.499 119.950 0.161 0.000 2.660 75 F HA 0.220 4.748 4.527 0.002 0.000 0.302 75 F C 0.336 176.159 175.800 0.037 0.000 1.103 75 F CA -0.445 57.615 58.000 0.099 0.000 1.340 75 F CB -0.306 38.767 39.000 0.123 0.000 1.048 75 F HN -0.207 nan 8.300 nan 0.000 0.551 76 L N 1.112 122.406 121.223 0.119 0.000 2.375 76 L HA 0.213 4.554 4.340 0.001 0.000 0.271 76 L C -1.023 175.840 176.870 -0.011 0.000 1.107 76 L CA -1.855 53.015 54.840 0.050 0.000 0.806 76 L CB 0.708 42.782 42.059 0.025 0.000 1.146 76 L HN -0.138 nan 8.230 nan 0.000 0.447 77 P HA -0.287 nan 4.420 nan 0.000 0.225 77 P C 1.432 178.695 177.300 -0.061 0.000 1.154 77 P CA 1.661 64.748 63.100 -0.022 0.000 0.933 77 P CB 0.176 31.871 31.700 -0.008 0.000 0.790 78 S N -0.701 114.960 115.700 -0.066 0.000 2.490 78 S HA -0.258 4.213 4.470 0.001 0.000 0.243 78 S C 1.823 176.329 174.600 -0.156 0.000 1.052 78 S CA 1.656 59.800 58.200 -0.094 0.000 1.254 78 S CB -1.060 62.085 63.200 -0.092 0.000 1.191 78 S HN 0.154 nan 8.310 nan 0.000 0.422 79 K N 0.527 120.801 120.400 -0.211 0.000 2.113 79 K HA -0.058 4.263 4.320 0.001 0.000 0.208 79 K C 2.019 178.334 176.600 -0.474 0.000 1.047 79 K CA 0.940 57.025 56.287 -0.337 0.000 0.928 79 K CB -0.820 31.450 32.500 -0.383 0.000 0.716 79 K HN 0.272 nan 8.250 nan 0.000 0.446 80 I N 2.197 122.565 120.570 -0.336 0.000 2.099 80 I HA -0.293 3.878 4.170 0.001 0.000 0.239 80 I C 1.204 177.192 176.117 -0.216 0.000 1.066 80 I CA 1.520 62.638 61.300 -0.303 0.000 1.324 80 I CB -0.623 37.328 38.000 -0.081 0.000 1.037 80 I HN 0.168 nan 8.210 nan 0.000 0.401 81 N N 0.535 119.171 118.700 -0.107 0.000 2.588 81 N HA -0.169 4.571 4.740 0.001 0.000 0.190 81 N C 1.058 176.550 175.510 -0.030 0.000 1.094 81 N CA 0.773 53.806 53.050 -0.029 0.000 0.921 81 N CB -0.358 38.122 38.487 -0.011 0.000 0.959 81 N HN 0.386 nan 8.380 nan 0.000 0.448 82 D N -0.975 119.342 120.400 -0.138 0.000 2.324 82 D HA -0.014 4.627 4.640 0.001 0.000 0.235 82 D C 0.205 176.570 176.300 0.108 0.000 1.095 82 D CA 0.381 54.335 54.000 -0.077 0.000 0.871 82 D CB 0.156 40.855 40.800 -0.167 0.000 0.906 82 D HN 0.522 nan 8.370 nan 0.000 0.522 83 Y N -0.391 119.937 120.300 0.047 0.000 2.481 83 Y HA 0.078 4.629 4.550 0.001 0.000 0.247 83 Y C 2.255 178.226 175.900 0.118 0.000 1.151 83 Y CA -0.523 57.633 58.100 0.094 0.000 1.238 83 Y CB 0.728 39.252 38.460 0.106 0.000 1.179 83 Y HN -0.173 nan 8.280 nan 0.000 0.524 84 K N 1.503 122.037 120.400 0.223 0.000 2.163 84 K HA -0.289 4.032 4.320 0.001 0.000 0.210 84 K C 0.486 177.166 176.600 0.134 0.000 1.048 84 K CA 2.664 59.041 56.287 0.151 0.000 0.928 84 K CB -0.016 32.545 32.500 0.101 0.000 0.716 84 K HN 0.420 nan 8.250 nan 0.000 0.459 85 D N -0.024 120.465 120.400 0.148 0.000 2.085 85 D HA -0.153 4.488 4.640 0.001 0.000 0.199 85 D C 1.635 178.009 176.300 0.124 0.000 0.981 85 D CA 0.984 55.056 54.000 0.119 0.000 0.834 85 D CB -0.612 40.261 40.800 0.122 0.000 0.992 85 D HN 0.197 nan 8.370 nan 0.000 0.457 86 F N 1.191 121.152 119.950 0.019 0.000 2.236 86 F HA -0.165 4.363 4.527 0.001 0.000 0.302 86 F C 1.731 177.524 175.800 -0.012 0.000 1.073 86 F CA 1.013 58.995 58.000 -0.031 0.000 1.336 86 F CB -0.135 38.788 39.000 -0.128 0.000 1.040 86 F HN -0.057 nan 8.300 nan 0.000 0.507 87 I N -0.067 120.503 120.570 -0.001 0.000 2.201 87 I HA -0.245 3.926 4.170 0.001 0.000 0.233 87 I C 2.242 178.320 176.117 -0.066 0.000 1.067 87 I CA 1.464 62.732 61.300 -0.054 0.000 1.354 87 I CB -0.871 37.169 38.000 0.066 0.000 1.108 87 I HN 0.026 nan 8.210 nan 0.000 0.411 88 E N 0.692 120.890 120.200 -0.003 0.000 2.147 88 E HA -0.287 4.063 4.350 0.001 0.000 0.199 88 E C 2.039 178.615 176.600 -0.041 0.000 1.005 88 E CA 1.253 57.651 56.400 -0.003 0.000 0.810 88 E CB -0.198 29.512 29.700 0.015 0.000 0.736 88 E HN 0.405 nan 8.360 nan 0.000 0.460 89 E N 0.274 120.432 120.200 -0.069 0.000 2.072 89 E HA -0.117 4.234 4.350 0.001 0.000 0.191 89 E C 2.086 178.587 176.600 -0.165 0.000 0.985 89 E CA 1.185 57.529 56.400 -0.094 0.000 0.801 89 E CB 0.067 29.723 29.700 -0.073 0.000 0.750 89 E HN 0.203 nan 8.360 nan 0.000 0.452 90 T N -0.010 114.372 114.554 -0.286 0.000 2.809 90 T HA -0.110 4.241 4.350 0.001 0.000 0.260 90 T C 1.956 176.581 174.700 -0.125 0.000 1.039 90 T CA 1.435 63.345 62.100 -0.317 0.000 1.141 90 T CB -0.318 68.234 68.868 -0.526 0.000 0.869 90 T HN 0.125 nan 8.240 nan 0.000 0.437 91 S N 1.418 117.081 115.700 -0.062 0.000 2.374 91 S HA -0.204 4.266 4.470 0.001 0.000 0.227 91 S C 2.015 176.620 174.600 0.008 0.000 1.037 91 S CA 1.749 59.999 58.200 0.083 0.000 1.024 91 S CB -0.651 62.612 63.200 0.104 0.000 0.861 91 S HN 0.546 nan 8.310 nan 0.000 0.456 92 N N 0.228 118.900 118.700 -0.045 0.000 2.080 92 N HA -0.125 4.616 4.740 0.001 0.000 0.189 92 N C 0.709 176.171 175.510 -0.079 0.000 1.036 92 N CA 1.586 54.593 53.050 -0.071 0.000 0.846 92 N CB -0.290 38.165 38.487 -0.053 0.000 1.015 92 N HN 0.386 nan 8.380 nan 0.000 0.423 93 D N 0.459 120.820 120.400 -0.066 0.000 2.403 93 D HA -0.075 4.566 4.640 0.001 0.000 0.227 93 D C 1.338 177.607 176.300 -0.051 0.000 0.995 93 D CA 0.499 54.465 54.000 -0.056 0.000 0.928 93 D CB 0.101 40.869 40.800 -0.053 0.000 0.887 93 D HN 0.334 nan 8.370 nan 0.000 0.529 94 L N -0.666 120.526 121.223 -0.052 0.000 2.537 94 L HA 0.168 4.509 4.340 0.001 0.000 0.224 94 L C 1.644 178.413 176.870 -0.168 0.000 1.065 94 L CA 0.089 54.914 54.840 -0.026 0.000 0.860 94 L CB 0.458 42.594 42.059 0.129 0.000 1.086 94 L HN -0.115 nan 8.230 nan 0.000 0.482 95 I N -0.582 119.821 120.570 -0.278 0.000 3.564 95 I HA -0.068 4.103 4.170 0.001 0.000 0.294 95 I C 1.903 177.723 176.117 -0.494 0.000 1.289 95 I CA 0.851 61.828 61.300 -0.538 0.000 1.325 95 I CB -0.429 37.255 38.000 -0.527 0.000 1.039 95 I HN 0.103 nan 8.210 nan 0.000 0.474 96 K N 1.355 121.619 120.400 -0.226 0.000 1.993 96 K HA -0.102 4.218 4.320 0.001 0.000 0.222 96 K C 0.534 177.087 176.600 -0.080 0.000 1.021 96 K CA 1.491 57.722 56.287 -0.094 0.000 1.023 96 K CB -0.514 31.958 32.500 -0.047 0.000 0.799 96 K HN 0.327 nan 8.250 nan 0.000 0.444 97 N N 1.529 120.200 118.700 -0.047 0.000 3.124 97 N HA 0.051 4.792 4.740 0.001 0.000 0.284 97 N C 0.127 175.621 175.510 -0.027 0.000 1.209 97 N CA 0.131 53.176 53.050 -0.009 0.000 1.149 97 N CB 0.461 38.953 38.487 0.009 0.000 1.434 97 N HN 0.262 nan 8.380 nan 0.000 0.529 98 I N -0.963 119.561 120.570 -0.076 0.000 4.187 98 I HA 0.227 4.398 4.170 0.001 0.000 0.326 98 I C -0.691 175.466 176.117 0.066 0.000 1.302 98 I CA -0.258 61.013 61.300 -0.048 0.000 1.196 98 I CB 0.008 37.904 38.000 -0.173 0.000 1.095 98 I HN 0.007 nan 8.210 nan 0.000 0.411 99 D N 3.343 123.823 120.400 0.133 0.000 2.648 99 D HA -0.027 4.614 4.640 0.001 0.000 0.229 99 D C 0.578 176.970 176.300 0.154 0.000 1.119 99 D CA 0.996 55.134 54.000 0.229 0.000 0.850 99 D CB -0.001 40.935 40.800 0.226 0.000 1.169 99 D HN 0.341 nan 8.370 nan 0.000 0.489 100 N N 0.128 118.919 118.700 0.152 0.000 2.878 100 N HA -0.207 4.534 4.740 0.001 0.000 0.247 100 N C -0.075 175.544 175.510 0.182 0.000 1.021 100 N CA 0.992 54.121 53.050 0.131 0.000 0.873 100 N CB -0.875 37.667 38.487 0.092 0.000 1.128 100 N HN 0.491 nan 8.380 nan 0.000 0.571 101 K N 0.508 121.004 120.400 0.160 0.000 2.502 101 K HA 0.257 4.578 4.320 0.001 0.000 0.256 101 K C -0.005 176.621 176.600 0.045 0.000 1.053 101 K CA -0.737 55.646 56.287 0.159 0.000 1.002 101 K CB 0.760 33.310 32.500 0.083 0.000 1.384 101 K HN -0.011 nan 8.250 nan 0.000 0.537 102 D N 1.578 121.900 120.400 -0.130 0.000 2.316 102 D HA 0.033 4.674 4.640 0.001 0.000 0.245 102 D C 0.980 177.120 176.300 -0.265 0.000 1.171 102 D CA -0.180 53.489 54.000 -0.551 0.000 0.856 102 D CB 0.720 41.239 40.800 -0.468 0.000 1.090 102 D HN 0.327 nan 8.370 nan 0.000 0.476 103 I N 4.226 124.631 120.570 -0.274 0.000 2.208 103 I HA -0.264 3.907 4.170 0.001 0.000 0.245 103 I C 2.019 178.120 176.117 -0.026 0.000 1.097 103 I CA 0.512 61.766 61.300 -0.076 0.000 1.363 103 I CB -0.697 37.246 38.000 -0.096 0.000 1.051 103 I HN 0.522 nan 8.210 nan 0.000 0.413 104 I N 1.503 121.998 120.570 -0.124 0.000 2.222 104 I HA -0.275 3.896 4.170 0.001 0.000 0.178 104 I C 2.553 178.644 176.117 -0.044 0.000 1.004 104 I CA 1.813 63.066 61.300 -0.077 0.000 1.334 104 I CB -1.755 36.189 38.000 -0.093 0.000 1.097 104 I HN 0.242 nan 8.210 nan 0.000 0.406 105 S N 0.653 116.323 115.700 -0.050 0.000 2.547 105 S HA -0.142 4.329 4.470 0.001 0.000 0.255 105 S C 1.169 175.773 174.600 0.006 0.000 0.977 105 S CA 1.016 59.206 58.200 -0.018 0.000 0.960 105 S CB -0.437 62.754 63.200 -0.015 0.000 0.746 105 S HN 0.494 nan 8.310 nan 0.000 0.532 106 E N -1.269 118.941 120.200 0.018 0.000 2.485 106 E HA 0.264 4.615 4.350 0.001 0.000 0.213 106 E C 0.642 177.319 176.600 0.129 0.000 0.923 106 E CA 0.254 56.686 56.400 0.052 0.000 1.054 106 E CB 0.173 29.895 29.700 0.036 0.000 1.077 106 E HN 0.687 nan 8.360 nan 0.000 0.509 107 Y N -0.039 120.239 120.300 -0.037 0.000 3.309 107 Y HA 0.381 4.931 4.550 0.001 0.000 0.164 107 Y C 1.866 177.756 175.900 -0.017 0.000 0.908 107 Y CA 0.962 59.042 58.100 -0.034 0.000 1.843 107 Y CB -0.516 37.921 38.460 -0.038 0.000 1.407 107 Y HN -0.149 nan 8.280 nan 0.000 0.308 108 A N 0.254 122.891 122.820 -0.306 0.000 1.997 108 A HA -0.157 4.164 4.320 0.001 0.000 0.221 108 A C 1.833 179.290 177.584 -0.212 0.000 1.172 108 A CA 2.866 54.695 52.037 -0.347 0.000 0.645 108 A CB -1.113 17.820 19.000 -0.113 0.000 0.813 108 A HN 0.372 nan 8.150 nan 0.000 0.454 109 V N -1.136 118.706 119.914 -0.119 0.000 3.085 109 V HA -0.018 4.103 4.120 0.001 0.000 0.245 109 V C 2.221 178.290 176.094 -0.040 0.000 1.114 109 V CA 0.981 63.246 62.300 -0.059 0.000 1.108 109 V CB -0.466 31.344 31.823 -0.022 0.000 0.798 109 V HN 0.487 nan 8.190 nan 0.000 0.471 110 R N -0.065 120.413 120.500 -0.038 0.000 2.276 110 R HA 0.090 4.431 4.340 0.001 0.000 0.203 110 R C 2.037 178.321 176.300 -0.026 0.000 1.017 110 R CA 0.686 56.783 56.100 -0.004 0.000 1.010 110 R CB -0.112 30.203 30.300 0.026 0.000 0.900 110 R HN 0.440 nan 8.270 nan 0.000 0.469 111 L N 2.012 123.174 121.223 -0.101 0.000 2.056 111 L HA 0.038 4.379 4.340 0.001 0.000 0.202 111 L C -0.781 176.058 176.870 -0.052 0.000 1.086 111 L CA 0.860 55.633 54.840 -0.113 0.000 0.758 111 L CB -0.870 41.033 42.059 -0.261 0.000 0.912 111 L HN -0.025 nan 8.230 nan 0.000 0.446 112 P HA -0.212 nan 4.420 nan 0.000 0.217 112 P C 1.824 179.158 177.300 0.056 0.000 1.151 112 P CA 1.830 64.942 63.100 0.019 0.000 0.849 112 P CB -0.216 31.494 31.700 0.017 0.000 0.787 113 V N 0.607 120.550 119.914 0.049 0.000 2.229 113 V HA -0.184 3.937 4.120 0.001 0.000 0.243 113 V C 2.338 178.485 176.094 0.087 0.000 1.042 113 V CA 2.263 64.610 62.300 0.079 0.000 1.000 113 V CB -1.521 30.354 31.823 0.086 0.000 0.637 113 V HN 0.020 nan 8.190 nan 0.000 0.446 114 N N 0.037 118.780 118.700 0.071 0.000 2.182 114 N HA -0.189 4.552 4.740 0.001 0.000 0.192 114 N C 1.655 177.261 175.510 0.161 0.000 1.007 114 N CA 2.206 55.309 53.050 0.088 0.000 0.873 114 N CB -0.209 38.294 38.487 0.026 0.000 0.998 114 N HN 0.527 nan 8.380 nan 0.000 0.436 115 I N 0.748 121.403 120.570 0.142 0.000 2.272 115 I HA -0.152 4.019 4.170 0.001 0.000 0.235 115 I C 2.374 178.586 176.117 0.158 0.000 1.071 115 I CA 0.273 61.708 61.300 0.226 0.000 1.374 115 I CB -1.273 36.820 38.000 0.156 0.000 1.121 115 I HN 0.056 nan 8.210 nan 0.000 0.420 116 I N 1.869 122.521 120.570 0.135 0.000 2.181 116 I HA -0.364 3.807 4.170 0.001 0.000 0.247 116 I C 2.796 178.964 176.117 0.084 0.000 1.081 116 I CA 2.328 63.709 61.300 0.136 0.000 1.340 116 I CB -0.668 37.417 38.000 0.142 0.000 1.036 116 I HN 0.350 nan 8.210 nan 0.000 0.417 117 S N 0.075 115.812 115.700 0.063 0.000 2.382 117 S HA -0.221 4.250 4.470 0.001 0.000 0.228 117 S C 2.074 176.669 174.600 -0.007 0.000 1.027 117 S CA 1.034 59.239 58.200 0.009 0.000 0.991 117 S CB -0.433 62.789 63.200 0.037 0.000 0.823 117 S HN 0.344 nan 8.310 nan 0.000 0.469 118 K N 1.534 121.935 120.400 0.001 0.000 2.148 118 K HA 0.135 4.456 4.320 0.001 0.000 0.204 118 K C 1.960 178.493 176.600 -0.112 0.000 1.050 118 K CA 1.161 57.378 56.287 -0.117 0.000 0.942 118 K CB -0.494 31.811 32.500 -0.326 0.000 0.724 118 K HN 0.586 nan 8.250 nan 0.000 0.446 119 I N 0.535 121.070 120.570 -0.059 0.000 2.333 119 I HA -0.212 3.958 4.170 0.001 0.000 0.246 119 I C 2.211 178.347 176.117 0.033 0.000 1.106 119 I CA 0.647 61.955 61.300 0.012 0.000 1.411 119 I CB -0.186 37.856 38.000 0.070 0.000 1.082 119 I HN -0.012 nan 8.210 nan 0.000 0.420 120 L N 0.642 121.890 121.223 0.041 0.000 2.201 120 L HA -0.023 4.318 4.340 0.001 0.000 0.212 120 L C 1.584 178.418 176.870 -0.061 0.000 1.105 120 L CA 1.156 56.007 54.840 0.018 0.000 0.775 120 L CB -0.589 41.473 42.059 0.005 0.000 0.913 120 L HN 0.592 nan 8.230 nan 0.000 0.440 121 G N -0.195 108.571 108.800 -0.056 0.000 2.138 121 G HA2 -0.190 3.771 3.960 0.001 0.000 0.193 121 G HA3 -0.190 3.771 3.960 0.001 0.000 0.193 121 G C 0.140 174.988 174.900 -0.086 0.000 0.998 121 G CA -0.656 44.406 45.100 -0.063 0.000 0.668 121 G HN 0.081 nan 8.290 nan 0.000 0.516 122 I N 1.611 122.117 120.570 -0.107 0.000 2.452 122 I HA 0.190 4.361 4.170 0.001 0.000 0.287 122 I C -1.682 174.432 176.117 -0.005 0.000 1.079 122 I CA -2.132 59.100 61.300 -0.114 0.000 1.387 122 I CB 0.449 38.281 38.000 -0.280 0.000 1.404 122 I HN -0.099 nan 8.210 nan 0.000 0.522 123 P HA -0.058 nan 4.420 nan 0.000 0.260 123 P C 0.884 178.239 177.300 0.093 0.000 1.172 123 P CA 0.217 63.356 63.100 0.064 0.000 0.760 123 P CB 0.551 32.297 31.700 0.077 0.000 0.773 124 D N 2.998 123.441 120.400 0.071 0.000 2.192 124 D HA -0.241 4.400 4.640 0.001 0.000 0.189 124 D C 1.646 178.000 176.300 0.090 0.000 1.007 124 D CA 2.501 56.550 54.000 0.080 0.000 0.859 124 D CB -0.210 40.628 40.800 0.063 0.000 0.936 124 D HN 0.435 nan 8.370 nan 0.000 0.447 125 S N -0.002 115.743 115.700 0.076 0.000 2.402 125 S HA -0.186 4.285 4.470 0.001 0.000 0.233 125 S C 1.278 175.929 174.600 0.085 0.000 1.030 125 S CA 1.447 59.687 58.200 0.067 0.000 1.003 125 S CB -0.180 63.050 63.200 0.050 0.000 0.813 125 S HN 0.234 nan 8.310 nan 0.000 0.477 126 D N 0.678 121.159 120.400 0.135 0.000 2.340 126 D HA 0.171 4.812 4.640 0.001 0.000 0.220 126 D C 1.526 177.994 176.300 0.280 0.000 1.039 126 D CA 0.087 54.197 54.000 0.183 0.000 0.866 126 D CB -0.096 40.910 40.800 0.342 0.000 0.913 126 D HN 0.301 nan 8.370 nan 0.000 0.523 127 M N 0.861 120.591 119.600 0.217 0.000 2.163 127 M HA -0.131 4.350 4.480 0.001 0.000 0.258 127 M C -0.557 175.864 176.300 0.202 0.000 1.071 127 M CA 1.809 57.239 55.300 0.216 0.000 1.093 127 M CB -2.282 30.401 32.600 0.139 0.000 1.285 127 M HN -0.039 nan 8.290 nan 0.000 0.420 128 P HA -0.175 nan 4.420 nan 0.000 0.213 128 P C 1.797 179.157 177.300 0.099 0.000 1.176 128 P CA 1.151 64.314 63.100 0.104 0.000 0.919 128 P CB -0.270 31.471 31.700 0.069 0.000 0.791 129 L N -1.926 119.310 121.223 0.022 0.000 2.056 129 L HA -0.264 4.077 4.340 0.001 0.000 0.237 129 L C 2.473 179.287 176.870 -0.093 0.000 1.106 129 L CA 2.229 56.995 54.840 -0.123 0.000 0.829 129 L CB -2.307 39.551 42.059 -0.335 0.000 0.924 129 L HN 0.004 nan 8.230 nan 0.000 0.447 130 F N 0.688 120.704 119.950 0.110 0.000 2.046 130 F HA -0.234 4.294 4.527 0.002 0.000 0.297 130 F C 2.671 178.629 175.800 0.263 0.000 1.123 130 F CA 1.848 59.954 58.000 0.176 0.000 1.199 130 F CB -0.678 38.403 39.000 0.136 0.000 0.972 130 F HN 0.220 nan 8.300 nan 0.000 0.474 131 K N 0.864 121.490 120.400 0.378 0.000 2.127 131 K HA -0.243 4.078 4.320 0.001 0.000 0.208 131 K C 2.031 178.794 176.600 0.271 0.000 1.047 131 K CA 1.890 58.340 56.287 0.273 0.000 0.927 131 K CB -1.217 31.393 32.500 0.183 0.000 0.716 131 K HN 0.354 nan 8.250 nan 0.000 0.450 132 L N 0.289 121.677 121.223 0.276 0.000 1.963 132 L HA -0.232 4.109 4.340 0.001 0.000 0.220 132 L C 2.640 179.796 176.870 0.476 0.000 1.076 132 L CA 2.141 57.179 54.840 0.330 0.000 0.772 132 L CB -0.503 41.710 42.059 0.257 0.000 0.892 132 L HN 0.371 nan 8.230 nan 0.000 0.435 133 W N -0.027 121.387 121.300 0.190 0.000 2.313 133 W HA -0.292 4.369 4.660 0.001 0.000 0.293 133 W C 2.849 179.484 176.519 0.193 0.000 1.216 133 W CA 1.901 59.342 57.345 0.159 0.000 1.223 133 W CB -0.394 29.142 29.460 0.126 0.000 1.138 133 W HN 0.139 nan 8.180 nan 0.000 0.535 134 S N -0.308 115.545 115.700 0.254 0.000 2.336 134 S HA -0.245 4.226 4.470 0.001 0.000 0.214 134 S C 1.654 176.232 174.600 -0.037 0.000 1.032 134 S CA 1.853 60.078 58.200 0.042 0.000 1.001 134 S CB -0.944 62.333 63.200 0.128 0.000 0.953 134 S HN 0.342 nan 8.310 nan 0.000 0.430 135 D N -0.605 119.808 120.400 0.022 0.000 2.157 135 D HA -0.188 4.453 4.640 0.001 0.000 0.191 135 D C 1.607 177.809 176.300 -0.164 0.000 1.004 135 D CA 1.837 55.793 54.000 -0.074 0.000 0.854 135 D CB -0.345 40.407 40.800 -0.082 0.000 0.936 135 D HN 0.556 nan 8.370 nan 0.000 0.446 136 Y N 0.267 120.472 120.300 -0.158 0.000 2.034 136 Y HA -0.161 4.390 4.550 0.001 0.000 0.269 136 Y C 2.500 178.145 175.900 -0.424 0.000 1.125 136 Y CA 1.148 59.085 58.100 -0.272 0.000 1.097 136 Y CB -0.489 37.835 38.460 -0.227 0.000 0.978 136 Y HN 0.026 nan 8.280 nan 0.000 0.480 137 I N 0.150 120.490 120.570 -0.384 0.000 2.502 137 I HA -0.306 3.865 4.170 0.001 0.000 0.258 137 I C 2.189 178.084 176.117 -0.370 0.000 1.172 137 I CA 1.643 62.614 61.300 -0.548 0.000 1.430 137 I CB -1.315 36.089 38.000 -0.994 0.000 1.086 137 I HN 0.396 nan 8.210 nan 0.000 0.440 138 I N 0.387 120.787 120.570 -0.282 0.000 2.676 138 I HA -0.145 4.025 4.170 0.001 0.000 0.259 138 I C 2.032 178.033 176.117 -0.194 0.000 1.194 138 I CA 1.123 62.298 61.300 -0.208 0.000 1.473 138 I CB -0.230 37.677 38.000 -0.154 0.000 1.096 138 I HN 0.447 nan 8.210 nan 0.000 0.443 139 G N 0.604 109.272 108.800 -0.220 0.000 2.253 139 G HA2 -0.366 3.595 3.960 0.001 0.000 0.251 139 G HA3 -0.366 3.595 3.960 0.001 0.000 0.251 139 G C 0.772 175.574 174.900 -0.164 0.000 0.998 139 G CA 0.616 45.601 45.100 -0.193 0.000 0.621 139 G HN 0.464 nan 8.290 nan 0.000 0.524 140 N N 0.208 118.813 118.700 -0.159 0.000 2.453 140 N HA 0.052 4.793 4.740 0.001 0.000 0.183 140 N C 1.179 176.589 175.510 -0.166 0.000 1.041 140 N CA 1.051 54.020 53.050 -0.134 0.000 0.900 140 N CB 0.047 38.464 38.487 -0.116 0.000 0.961 140 N HN 0.458 nan 8.380 nan 0.000 0.443 141 K N 0.906 121.159 120.400 -0.244 0.000 2.168 141 K HA 0.379 4.700 4.320 0.001 0.000 0.239 141 K C -0.715 175.696 176.600 -0.316 0.000 0.999 141 K CA -0.456 55.612 56.287 -0.365 0.000 0.900 141 K CB 1.102 33.203 32.500 -0.665 0.000 1.111 141 K HN -0.187 nan 8.250 nan 0.000 0.452 142 R N 1.835 122.167 120.500 -0.281 0.000 2.880 142 R HA 0.137 4.478 4.340 0.001 0.000 0.189 142 R C -1.633 174.722 176.300 0.091 0.000 1.460 142 R CA -0.329 55.722 56.100 -0.082 0.000 1.164 142 R CB 0.452 30.728 30.300 -0.040 0.000 1.533 142 R HN 0.572 nan 8.270 nan 0.000 0.666 143 D N 2.564 123.134 120.400 0.283 0.000 2.473 143 D HA 0.023 4.664 4.640 0.001 0.000 0.226 143 D C 1.113 177.739 176.300 0.542 0.000 1.089 143 D CA -0.079 54.169 54.000 0.413 0.000 0.883 143 D CB 1.062 42.138 40.800 0.460 0.000 1.029 143 D HN 0.420 nan 8.370 nan 0.000 0.517 144 E N 2.831 123.229 120.200 0.330 0.000 2.446 144 E HA -0.425 3.926 4.350 0.001 0.000 0.248 144 E C 0.979 177.540 176.600 -0.065 0.000 1.081 144 E CA 1.720 58.205 56.400 0.141 0.000 1.143 144 E CB -0.670 29.070 29.700 0.067 0.000 1.012 144 E HN 0.442 nan 8.360 nan 0.000 0.487 145 N N 2.412 121.126 118.700 0.023 0.000 2.585 145 N HA -0.184 4.557 4.740 0.001 0.000 0.188 145 N C 1.879 177.344 175.510 -0.074 0.000 1.102 145 N CA 1.484 54.511 53.050 -0.038 0.000 0.920 145 N CB -0.892 37.628 38.487 0.055 0.000 0.963 145 N HN 0.537 nan 8.380 nan 0.000 0.447 146 F N 3.351 123.305 119.950 0.006 0.000 2.225 146 F HA -0.264 4.264 4.527 0.002 0.000 0.302 146 F C 1.959 177.706 175.800 -0.088 0.000 1.068 146 F CA 1.257 59.148 58.000 -0.182 0.000 1.327 146 F CB -1.329 37.611 39.000 -0.098 0.000 1.043 146 F HN 0.034 nan 8.300 nan 0.000 0.506 147 N N 0.547 118.850 118.700 -0.662 0.000 2.144 147 N HA -0.352 4.389 4.740 0.001 0.000 0.195 147 N C 1.675 177.053 175.510 -0.221 0.000 1.006 147 N CA 2.523 55.257 53.050 -0.527 0.000 0.880 147 N CB -1.330 36.761 38.487 -0.659 0.000 1.018 147 N HN 0.661 nan 8.380 nan 0.000 0.443 148 Y N -0.039 120.206 120.300 -0.092 0.000 2.479 148 Y HA 0.130 4.681 4.550 0.001 0.000 0.283 148 Y C 2.541 178.413 175.900 -0.047 0.000 1.109 148 Y CA 0.010 58.077 58.100 -0.056 0.000 1.239 148 Y CB 0.507 38.928 38.460 -0.065 0.000 1.108 148 Y HN -0.124 nan 8.280 nan 0.000 0.548 149 V N 0.655 120.634 119.914 0.109 0.000 2.380 149 V HA -0.376 3.745 4.120 0.001 0.000 0.251 149 V C 1.883 178.010 176.094 0.055 0.000 1.063 149 V CA 2.252 64.556 62.300 0.006 0.000 1.055 149 V CB -0.848 30.873 31.823 -0.171 0.000 0.657 149 V HN 0.462 nan 8.190 nan 0.000 0.455 150 N N 0.862 119.676 118.700 0.191 0.000 2.084 150 N HA -0.184 4.557 4.740 0.001 0.000 0.190 150 N C 1.618 177.158 175.510 0.049 0.000 1.030 150 N CA 2.062 55.267 53.050 0.257 0.000 0.849 150 N CB -0.354 38.425 38.487 0.485 0.000 1.012 150 N HN 0.510 nan 8.380 nan 0.000 0.423 151 N N 0.108 118.894 118.700 0.143 0.000 2.013 151 N HA -0.068 4.673 4.740 0.001 0.000 0.195 151 N C 1.548 177.060 175.510 0.002 0.000 1.051 151 N CA 1.024 54.159 53.050 0.140 0.000 0.851 151 N CB -0.058 38.686 38.487 0.428 0.000 1.044 151 N HN 0.119 nan 8.380 nan 0.000 0.422 152 R N 0.355 120.841 120.500 -0.024 0.000 2.159 152 R HA -0.232 4.109 4.340 0.001 0.000 0.252 152 R C 2.110 178.304 176.300 -0.177 0.000 1.144 152 R CA 1.207 57.239 56.100 -0.112 0.000 0.961 152 R CB -1.056 29.171 30.300 -0.122 0.000 0.877 152 R HN 0.450 nan 8.270 nan 0.000 0.444 153 M N 0.376 119.824 119.600 -0.254 0.000 2.180 153 M HA -0.183 4.298 4.480 0.001 0.000 0.260 153 M C 2.169 178.337 176.300 -0.219 0.000 1.071 153 M CA 1.976 57.032 55.300 -0.406 0.000 1.096 153 M CB -0.393 31.779 32.600 -0.713 0.000 1.276 153 M HN -0.026 nan 8.290 nan 0.000 0.426 154 V N 0.195 120.000 119.914 -0.182 0.000 2.867 154 V HA -0.192 3.929 4.120 0.001 0.000 0.260 154 V C 2.473 178.553 176.094 -0.023 0.000 1.099 154 V CA 1.696 63.949 62.300 -0.077 0.000 1.122 154 V CB -1.591 30.195 31.823 -0.062 0.000 0.708 154 V HN 0.673 nan 8.190 nan 0.000 0.490 155 S N 0.179 115.856 115.700 -0.038 0.000 2.395 155 S HA -0.123 4.347 4.470 0.001 0.000 0.225 155 S C 2.127 176.731 174.600 0.006 0.000 1.027 155 S CA 0.719 58.908 58.200 -0.019 0.000 0.965 155 S CB -0.293 62.882 63.200 -0.042 0.000 0.812 155 S HN 0.494 nan 8.310 nan 0.000 0.482 156 R N 0.037 120.535 120.500 -0.003 0.000 2.127 156 R HA 0.207 4.548 4.340 0.001 0.000 0.217 156 R C 2.143 178.535 176.300 0.153 0.000 1.074 156 R CA 0.648 56.774 56.100 0.044 0.000 0.991 156 R CB -0.694 29.595 30.300 -0.018 0.000 0.895 156 R HN 0.438 nan 8.270 nan 0.000 0.450 157 L N 1.147 122.488 121.223 0.198 0.000 2.131 157 L HA -0.139 4.202 4.340 0.001 0.000 0.210 157 L C 1.907 179.018 176.870 0.402 0.000 1.092 157 L CA 1.434 56.463 54.840 0.315 0.000 0.759 157 L CB -0.589 41.643 42.059 0.288 0.000 0.903 157 L HN 0.080 nan 8.230 nan 0.000 0.435 158 L N -0.585 120.775 121.223 0.227 0.000 2.093 158 L HA -0.151 4.189 4.340 0.001 0.000 0.208 158 L C 2.495 179.483 176.870 0.198 0.000 1.085 158 L CA 1.493 56.448 54.840 0.193 0.000 0.755 158 L CB -0.652 41.443 42.059 0.060 0.000 0.904 158 L HN 0.348 nan 8.230 nan 0.000 0.435 159 E N -0.543 119.738 120.200 0.134 0.000 2.051 159 E HA -0.227 4.124 4.350 0.001 0.000 0.192 159 E C 2.185 178.843 176.600 0.097 0.000 0.991 159 E CA 1.273 57.729 56.400 0.093 0.000 0.799 159 E CB -0.088 29.649 29.700 0.062 0.000 0.748 159 E HN 0.355 nan 8.360 nan 0.000 0.449 160 I N 0.540 121.172 120.570 0.104 0.000 2.163 160 I HA -0.268 3.903 4.170 0.001 0.000 0.243 160 I C 2.286 178.374 176.117 -0.047 0.000 1.085 160 I CA 1.533 62.837 61.300 0.007 0.000 1.347 160 I CB -1.245 36.723 38.000 -0.053 0.000 1.044 160 I HN 0.057 nan 8.210 nan 0.000 0.408 161 F N 1.423 121.378 119.950 0.008 0.000 2.126 161 F HA -0.217 4.311 4.527 0.002 0.000 0.299 161 F C 2.470 178.268 175.800 -0.003 0.000 1.096 161 F CA 1.557 59.556 58.000 -0.002 0.000 1.255 161 F CB -0.526 38.473 39.000 -0.002 0.000 0.997 161 F HN -0.021 nan 8.300 nan 0.000 0.479 162 K N 0.392 120.898 120.400 0.177 0.000 2.148 162 K HA -0.083 4.238 4.320 0.001 0.000 0.204 162 K C 2.117 178.746 176.600 0.050 0.000 1.050 162 K CA 1.199 57.543 56.287 0.096 0.000 0.942 162 K CB -0.724 31.822 32.500 0.077 0.000 0.724 162 K HN 0.361 nan 8.250 nan 0.000 0.446 163 S N 0.042 115.761 115.700 0.031 0.000 2.320 163 S HA 0.075 4.546 4.470 0.001 0.000 0.180 163 S C 0.028 174.618 174.600 -0.016 0.000 1.145 163 S CA 0.660 58.863 58.200 0.005 0.000 1.444 163 S CB -0.282 62.918 63.200 0.000 0.000 0.843 163 S HN 0.408 nan 8.310 nan 0.000 0.406 164 D N -2.434 117.937 120.400 -0.049 0.000 3.255 164 D HA 0.401 5.042 4.640 0.001 0.000 0.306 164 D C -0.826 175.432 176.300 -0.070 0.000 1.089 164 D CA -0.059 53.900 54.000 -0.069 0.000 0.708 164 D CB -0.010 40.769 40.800 -0.035 0.000 1.385 164 D HN 0.933 nan 8.370 nan 0.000 0.492 165 S N -1.946 113.714 115.700 -0.068 0.000 2.671 165 S HA 0.366 4.837 4.470 0.001 0.000 0.270 165 S C -0.576 174.029 174.600 0.008 0.000 1.166 165 S CA -0.349 57.831 58.200 -0.033 0.000 0.868 165 S CB 0.821 63.982 63.200 -0.065 0.000 1.190 165 S HN 1.152 nan 8.310 nan 0.000 0.494 166 H N 0.448 119.482 119.070 -0.059 0.000 2.586 166 H HA 0.343 4.900 4.556 0.001 0.000 0.273 166 H C 0.590 175.913 175.328 -0.009 0.000 0.997 166 H CA 0.644 56.675 56.048 -0.029 0.000 1.177 166 H CB -0.252 29.489 29.762 -0.035 0.000 1.471 166 H HN 0.799 nan 8.280 nan 0.000 0.538 167 G N 0.599 109.332 108.800 -0.110 0.000 2.532 167 G HA2 0.258 4.219 3.960 0.001 0.000 0.291 167 G HA3 0.258 4.219 3.960 0.001 0.000 0.291 167 G C 1.061 175.863 174.900 -0.163 0.000 1.349 167 G CA -0.515 44.506 45.100 -0.132 0.000 1.038 167 G HN 0.152 nan 8.290 nan 0.000 0.518 168 I N 0.033 120.534 120.570 -0.114 0.000 2.657 168 I HA -0.115 4.056 4.170 0.001 0.000 0.261 168 I C 2.505 178.517 176.117 -0.174 0.000 1.212 168 I CA 0.824 62.037 61.300 -0.144 0.000 1.453 168 I CB -0.984 37.052 38.000 0.060 0.000 1.092 168 I HN 0.392 nan 8.210 nan 0.000 0.452 169 I N 0.792 121.238 120.570 -0.207 0.000 2.394 169 I HA -0.290 3.881 4.170 0.001 0.000 0.251 169 I C 2.137 178.030 176.117 -0.374 0.000 1.136 169 I CA 1.321 62.390 61.300 -0.386 0.000 1.425 169 I CB -0.291 37.435 38.000 -0.457 0.000 1.079 169 I HN 0.274 nan 8.210 nan 0.000 0.425 170 N N -0.133 118.425 118.700 -0.236 0.000 2.415 170 N HA -0.063 4.678 4.740 0.001 0.000 0.176 170 N C 1.645 177.073 175.510 -0.137 0.000 1.042 170 N CA 0.463 53.415 53.050 -0.164 0.000 0.902 170 N CB 0.268 38.692 38.487 -0.106 0.000 0.986 170 N HN 0.013 nan 8.380 nan 0.000 0.447 171 V N 0.940 120.746 119.914 -0.181 0.000 2.261 171 V HA -0.210 3.911 4.120 0.001 0.000 0.246 171 V C 2.333 178.319 176.094 -0.179 0.000 1.047 171 V CA 1.373 63.546 62.300 -0.211 0.000 1.015 171 V CB -0.729 30.853 31.823 -0.401 0.000 0.642 171 V HN 0.317 nan 8.190 nan 0.000 0.446 172 L N -0.075 121.043 121.223 -0.175 0.000 1.989 172 L HA -0.230 4.111 4.340 0.001 0.000 0.211 172 L C 2.795 179.660 176.870 -0.008 0.000 1.071 172 L CA 1.738 56.506 54.840 -0.121 0.000 0.749 172 L CB -0.889 41.155 42.059 -0.025 0.000 0.890 172 L HN 0.403 nan 8.230 nan 0.000 0.431 173 A N 0.369 123.238 122.820 0.081 0.000 1.859 173 A HA -0.209 4.112 4.320 0.001 0.000 0.218 173 A C 1.665 179.261 177.584 0.020 0.000 1.242 173 A CA 1.753 53.858 52.037 0.113 0.000 0.661 173 A CB -1.612 17.456 19.000 0.114 0.000 0.842 173 A HN 0.439 nan 8.150 nan 0.000 0.455 174 G N 0.075 108.870 108.800 -0.009 0.000 2.734 174 G HA2 0.426 4.387 3.960 0.001 0.000 0.287 174 G HA3 0.426 4.387 3.960 0.001 0.000 0.287 174 G C 0.065 174.936 174.900 -0.048 0.000 0.728 174 G CA 0.899 45.985 45.100 -0.023 0.000 1.999 174 G HN 1.499 nan 8.290 nan 0.000 0.535 175 S N -0.274 115.392 115.700 -0.056 0.000 2.586 175 S HA 0.799 5.270 4.470 0.001 0.000 0.277 175 S C -0.185 174.354 174.600 -0.100 0.000 1.131 175 S CA 0.253 58.399 58.200 -0.089 0.000 0.848 175 S CB 1.671 64.792 63.200 -0.133 0.000 1.091 175 S HN 1.476 nan 8.310 nan 0.000 0.453 176 S N 1.406 117.033 115.700 -0.121 0.000 4.572 176 S HA 0.852 5.323 4.470 0.001 0.000 0.234 176 S C -1.308 173.194 174.600 -0.164 0.000 1.071 176 S CA 0.002 58.117 58.200 -0.141 0.000 1.087 176 S CB -0.234 62.911 63.200 -0.093 0.000 1.979 176 S HN 2.333 nan 8.310 nan 0.000 0.503 177 L N 0.821 121.967 121.223 -0.127 0.000 4.684 177 L HA 0.323 4.664 4.340 0.001 0.000 0.218 177 L C -1.753 175.066 176.870 -0.084 0.000 1.048 177 L CA 0.162 54.935 54.840 -0.112 0.000 0.929 177 L CB -0.186 41.782 42.059 -0.152 0.000 1.404 177 L HN 0.960 nan 8.230 nan 0.000 0.319 178 K N 3.593 123.959 120.400 -0.057 0.000 4.418 178 K HA -0.255 4.065 4.320 0.001 0.000 0.285 178 K C 0.234 176.816 176.600 -0.031 0.000 0.874 178 K CA 1.337 57.602 56.287 -0.036 0.000 0.844 178 K CB -1.175 31.309 32.500 -0.028 0.000 1.691 178 K HN 0.849 nan 8.250 nan 0.000 0.433 179 N N 1.098 119.781 118.700 -0.028 0.000 2.724 179 N HA -0.273 4.468 4.740 0.001 0.000 0.293 179 N C -0.758 174.739 175.510 -0.021 0.000 1.090 179 N CA 1.194 54.231 53.050 -0.022 0.000 0.793 179 N CB -0.065 38.414 38.487 -0.013 0.000 0.958 179 N HN 0.539 nan 8.380 nan 0.000 0.575 180 R N 1.378 121.860 120.500 -0.030 0.000 3.971 180 R HA 0.096 4.436 4.340 0.001 0.000 0.243 180 R C -1.900 174.375 176.300 -0.041 0.000 1.054 180 R CA -0.836 55.248 56.100 -0.026 0.000 1.243 180 R CB 0.642 30.929 30.300 -0.021 0.000 1.244 180 R HN 0.036 nan 8.270 nan 0.000 0.547 181 K N 4.007 124.390 120.400 -0.028 0.000 2.185 181 K HA 0.345 4.666 4.320 0.001 0.000 0.269 181 K C -0.287 176.299 176.600 -0.023 0.000 0.987 181 K CA -0.876 55.391 56.287 -0.034 0.000 0.865 181 K CB 1.212 33.698 32.500 -0.023 0.000 1.090 181 K HN 0.383 nan 8.250 nan 0.000 0.450 182 L N 1.785 122.986 121.223 -0.036 0.000 2.506 182 L HA 0.033 4.374 4.340 0.001 0.000 0.281 182 L C 0.971 177.847 176.870 0.009 0.000 1.228 182 L CA 0.699 55.538 54.840 -0.001 0.000 0.850 182 L CB -0.273 41.780 42.059 -0.009 0.000 1.110 182 L HN 0.549 nan 8.230 nan 0.000 0.496 183 T N 2.136 116.713 114.554 0.038 0.000 2.898 183 T HA 0.048 4.399 4.350 0.001 0.000 0.301 183 T C 1.213 175.899 174.700 -0.023 0.000 1.049 183 T CA -0.482 61.628 62.100 0.016 0.000 1.095 183 T CB 0.657 69.547 68.868 0.037 0.000 0.976 183 T HN 0.613 nan 8.240 nan 0.000 0.539 184 M N 1.677 121.242 119.600 -0.058 0.000 2.108 184 M HA -0.103 4.378 4.480 0.001 0.000 0.261 184 M C 1.711 177.928 176.300 -0.138 0.000 1.066 184 M CA 1.689 56.907 55.300 -0.138 0.000 1.107 184 M CB -0.961 31.566 32.600 -0.121 0.000 1.356 184 M HN 0.725 nan 8.290 nan 0.000 0.406 185 D N -0.248 120.116 120.400 -0.059 0.000 2.127 185 D HA -0.223 4.418 4.640 0.001 0.000 0.190 185 D C 1.753 178.064 176.300 0.018 0.000 1.000 185 D CA 2.214 56.202 54.000 -0.020 0.000 0.839 185 D CB -0.181 40.627 40.800 0.012 0.000 0.955 185 D HN 0.636 nan 8.370 nan 0.000 0.446 186 E N 0.028 120.269 120.200 0.067 0.000 2.097 186 E HA -0.233 4.118 4.350 0.001 0.000 0.196 186 E C 2.230 178.938 176.600 0.180 0.000 1.000 186 E CA 0.912 57.415 56.400 0.172 0.000 0.804 186 E CB -0.102 29.751 29.700 0.255 0.000 0.740 186 E HN 0.316 nan 8.360 nan 0.000 0.454 187 K N 0.307 120.729 120.400 0.036 0.000 2.020 187 K HA -0.197 4.124 4.320 0.001 0.000 0.212 187 K C 2.171 178.763 176.600 -0.014 0.000 1.050 187 K CA 1.426 57.685 56.287 -0.047 0.000 0.929 187 K CB -0.120 32.178 32.500 -0.337 0.000 0.714 187 K HN 0.067 nan 8.250 nan 0.000 0.443 188 I N 1.723 122.202 120.570 -0.151 0.000 2.090 188 I HA -0.254 3.917 4.170 0.001 0.000 0.236 188 I C 1.918 178.103 176.117 0.114 0.000 1.064 188 I CA 1.440 62.712 61.300 -0.048 0.000 1.324 188 I CB -1.228 36.715 38.000 -0.095 0.000 1.044 188 I HN 0.082 nan 8.210 nan 0.000 0.399 189 K N 0.190 120.651 120.400 0.102 0.000 2.242 189 K HA -0.251 4.070 4.320 0.001 0.000 0.206 189 K C 2.093 178.764 176.600 0.118 0.000 1.045 189 K CA 1.409 57.764 56.287 0.112 0.000 0.930 189 K CB -1.053 31.494 32.500 0.079 0.000 0.726 189 K HN 0.426 nan 8.250 nan 0.000 0.462 190 Y N 1.166 121.515 120.300 0.082 0.000 2.092 190 Y HA -0.198 4.353 4.550 0.001 0.000 0.282 190 Y C 2.216 178.162 175.900 0.077 0.000 1.126 190 Y CA 1.371 59.526 58.100 0.091 0.000 1.111 190 Y CB -0.067 38.498 38.460 0.175 0.000 0.987 190 Y HN -0.141 nan 8.280 nan 0.000 0.489 191 I N 0.271 121.072 120.570 0.385 0.000 2.208 191 I HA -0.370 3.801 4.170 0.001 0.000 0.245 191 I C 2.328 178.557 176.117 0.187 0.000 1.097 191 I CA 1.651 63.116 61.300 0.275 0.000 1.363 191 I CB -1.365 36.812 38.000 0.296 0.000 1.051 191 I HN 0.454 nan 8.210 nan 0.000 0.413 192 M N -0.269 119.455 119.600 0.206 0.000 2.106 192 M HA -0.262 4.219 4.480 0.001 0.000 0.259 192 M C 2.391 178.841 176.300 0.250 0.000 1.068 192 M CA 1.769 57.280 55.300 0.352 0.000 1.100 192 M CB -0.796 32.060 32.600 0.426 0.000 1.351 192 M HN 0.234 nan 8.290 nan 0.000 0.404 193 L N 1.142 122.389 121.223 0.041 0.000 1.955 193 L HA -0.166 4.175 4.340 0.001 0.000 0.213 193 L C 2.242 179.050 176.870 -0.103 0.000 1.072 193 L CA 1.862 56.621 54.840 -0.136 0.000 0.755 193 L CB -0.976 40.822 42.059 -0.435 0.000 0.888 193 L HN 0.251 nan 8.230 nan 0.000 0.432 194 L N -0.987 120.183 121.223 -0.089 0.000 2.129 194 L HA -0.285 4.056 4.340 0.001 0.000 0.212 194 L C 2.506 179.412 176.870 0.061 0.000 1.087 194 L CA 1.496 56.322 54.840 -0.023 0.000 0.757 194 L CB -0.604 41.499 42.059 0.074 0.000 0.896 194 L HN 0.374 nan 8.230 nan 0.000 0.434 195 I N -0.840 119.794 120.570 0.107 0.000 2.193 195 I HA -0.256 3.914 4.170 0.001 0.000 0.240 195 I C 2.410 178.609 176.117 0.137 0.000 1.084 195 I CA 0.967 62.358 61.300 0.152 0.000 1.365 195 I CB -0.141 38.007 38.000 0.247 0.000 1.064 195 I HN 0.087 nan 8.210 nan 0.000 0.410 196 I N 1.420 122.054 120.570 0.107 0.000 2.091 196 I HA -0.246 3.925 4.170 0.001 0.000 0.239 196 I C 2.650 178.765 176.117 -0.003 0.000 1.061 196 I CA 2.072 63.373 61.300 0.000 0.000 1.317 196 I CB -1.372 36.572 38.000 -0.092 0.000 1.031 196 I HN 0.201 nan 8.210 nan 0.000 0.401 197 G N -0.398 108.393 108.800 -0.014 0.000 2.418 197 G HA2 -0.187 3.773 3.960 0.001 0.000 0.217 197 G HA3 -0.187 3.773 3.960 0.001 0.000 0.217 197 G C 1.791 176.721 174.900 0.050 0.000 1.158 197 G CA 0.796 45.896 45.100 -0.000 0.000 0.771 197 G HN 0.554 nan 8.290 nan 0.000 0.545 198 G N 0.035 108.880 108.800 0.075 0.000 2.470 198 G HA2 -0.141 3.820 3.960 0.001 0.000 0.220 198 G HA3 -0.141 3.820 3.960 0.001 0.000 0.220 198 G C 1.584 176.545 174.900 0.103 0.000 1.121 198 G CA 1.040 46.212 45.100 0.120 0.000 0.766 198 G HN 0.564 nan 8.290 nan 0.000 0.553 199 N N -0.895 117.853 118.700 0.080 0.000 2.420 199 N HA 0.026 4.767 4.740 0.001 0.000 0.185 199 N C 1.904 177.438 175.510 0.040 0.000 1.033 199 N CA 0.272 53.364 53.050 0.070 0.000 0.879 199 N CB 0.088 38.630 38.487 0.091 0.000 1.071 199 N HN 0.207 nan 8.380 nan 0.000 0.437 200 E N 1.364 121.575 120.200 0.018 0.000 2.022 200 E HA -0.113 4.238 4.350 0.001 0.000 0.193 200 E C 1.637 178.235 176.600 -0.003 0.000 0.969 200 E CA 1.658 58.056 56.400 -0.004 0.000 0.834 200 E CB -0.287 29.392 29.700 -0.034 0.000 0.798 200 E HN 0.251 nan 8.360 nan 0.000 0.467 201 T N -0.427 114.120 114.554 -0.011 0.000 2.837 201 T HA -0.212 4.139 4.350 0.001 0.000 0.266 201 T C 1.836 176.548 174.700 0.019 0.000 1.077 201 T CA 2.126 64.220 62.100 -0.009 0.000 1.133 201 T CB -1.118 67.740 68.868 -0.017 0.000 0.830 201 T HN 0.176 nan 8.240 nan 0.000 0.512 202 T N 1.366 115.945 114.554 0.041 0.000 2.777 202 T HA -0.107 4.244 4.350 0.001 0.000 0.266 202 T C 2.140 176.859 174.700 0.030 0.000 1.040 202 T CA 1.613 63.748 62.100 0.059 0.000 1.141 202 T CB -0.997 67.911 68.868 0.067 0.000 0.868 202 T HN 0.516 nan 8.240 nan 0.000 0.444 203 T N 3.088 117.648 114.554 0.009 0.000 2.545 203 T HA -0.178 4.173 4.350 0.001 0.000 0.261 203 T C 2.028 176.743 174.700 0.024 0.000 1.097 203 T CA 1.445 63.542 62.100 -0.005 0.000 1.189 203 T CB -0.688 68.174 68.868 -0.010 0.000 0.863 203 T HN 0.372 nan 8.240 nan 0.000 0.405 204 N N 1.739 120.453 118.700 0.024 0.000 2.157 204 N HA -0.198 4.542 4.740 0.001 0.000 0.198 204 N C 1.769 177.326 175.510 0.079 0.000 0.987 204 N CA 1.482 54.556 53.050 0.041 0.000 0.899 204 N CB -1.178 37.308 38.487 -0.001 0.000 1.077 204 N HN 0.208 nan 8.380 nan 0.000 0.586 205 L N 1.334 122.595 121.223 0.063 0.000 2.030 205 L HA -0.220 4.121 4.340 0.001 0.000 0.222 205 L C 2.173 179.127 176.870 0.140 0.000 1.082 205 L CA 1.556 56.450 54.840 0.090 0.000 0.785 205 L CB -0.800 41.304 42.059 0.075 0.000 0.895 205 L HN 0.269 nan 8.230 nan 0.000 0.439 206 I N -0.822 119.817 120.570 0.115 0.000 2.076 206 I HA -0.265 3.905 4.170 0.001 0.000 0.237 206 I C 2.498 178.698 176.117 0.138 0.000 1.059 206 I CA 1.643 63.018 61.300 0.124 0.000 1.317 206 I CB -1.311 36.721 38.000 0.053 0.000 1.037 206 I HN 0.451 nan 8.210 nan 0.000 0.398 207 G N 0.541 109.415 108.800 0.123 0.000 2.479 207 G HA2 -0.227 3.734 3.960 0.001 0.000 0.220 207 G HA3 -0.227 3.734 3.960 0.001 0.000 0.220 207 G C 1.441 176.497 174.900 0.259 0.000 1.115 207 G CA 0.620 45.791 45.100 0.117 0.000 0.757 207 G HN 0.338 nan 8.290 nan 0.000 0.560 208 N N -0.027 118.829 118.700 0.261 0.000 2.300 208 N HA 0.043 4.784 4.740 0.001 0.000 0.179 208 N C 2.324 178.026 175.510 0.321 0.000 1.016 208 N CA 0.532 53.754 53.050 0.285 0.000 0.876 208 N CB -0.128 38.496 38.487 0.228 0.000 0.979 208 N HN 0.319 nan 8.380 nan 0.000 0.432 209 M N 0.570 120.345 119.600 0.291 0.000 2.064 209 M HA -0.060 4.420 4.480 0.001 0.000 0.260 209 M C 2.157 178.654 176.300 0.327 0.000 1.073 209 M CA 1.192 56.740 55.300 0.413 0.000 1.124 209 M CB -0.527 32.342 32.600 0.448 0.000 1.326 209 M HN 0.025 nan 8.290 nan 0.000 0.410 210 I N -0.218 120.462 120.570 0.184 0.000 2.185 210 I HA -0.375 3.796 4.170 0.001 0.000 0.246 210 I C 2.734 178.900 176.117 0.081 0.000 1.088 210 I CA 1.458 62.802 61.300 0.073 0.000 1.347 210 I CB -0.555 37.425 38.000 -0.034 0.000 1.041 210 I HN 0.363 nan 8.210 nan 0.000 0.415 211 R N 0.721 121.310 120.500 0.148 0.000 2.097 211 R HA -0.189 4.152 4.340 0.001 0.000 0.236 211 R C 2.349 178.784 176.300 0.225 0.000 1.135 211 R CA 2.183 58.411 56.100 0.213 0.000 0.934 211 R CB -0.365 30.115 30.300 0.301 0.000 0.846 211 R HN 0.143 nan 8.270 nan 0.000 0.431 212 V N 1.788 121.852 119.914 0.251 0.000 2.220 212 V HA -0.370 3.751 4.120 0.001 0.000 0.250 212 V C 2.488 178.597 176.094 0.024 0.000 1.056 212 V CA 2.122 64.454 62.300 0.053 0.000 1.016 212 V CB -0.582 31.040 31.823 -0.334 0.000 0.639 212 V HN 0.395 nan 8.190 nan 0.000 0.446 213 I N 0.433 121.044 120.570 0.070 0.000 2.182 213 I HA -0.333 3.838 4.170 0.001 0.000 0.248 213 I C 2.365 178.494 176.117 0.019 0.000 1.073 213 I CA 2.648 63.958 61.300 0.017 0.000 1.335 213 I CB -1.211 36.781 38.000 -0.012 0.000 1.031 213 I HN 0.566 nan 8.210 nan 0.000 0.420 214 D N 0.857 121.284 120.400 0.045 0.000 2.084 214 D HA -0.178 4.463 4.640 0.001 0.000 0.199 214 D C 1.977 178.317 176.300 0.066 0.000 0.981 214 D CA 1.506 55.538 54.000 0.054 0.000 0.841 214 D CB -0.167 40.684 40.800 0.086 0.000 0.997 214 D HN 0.407 nan 8.370 nan 0.000 0.454 215 E N -0.509 119.750 120.200 0.099 0.000 2.331 215 E HA -0.085 4.265 4.350 0.001 0.000 0.199 215 E C 0.102 176.737 176.600 0.059 0.000 1.008 215 E CA 0.555 57.016 56.400 0.102 0.000 0.843 215 E CB -0.092 29.716 29.700 0.180 0.000 0.761 215 E HN 0.291 nan 8.360 nan 0.000 0.507 216 N N 0.226 118.939 118.700 0.022 0.000 2.711 216 N HA 0.116 4.857 4.740 0.001 0.000 0.263 216 N C -2.367 173.148 175.510 0.007 0.000 1.667 216 N CA -0.875 52.176 53.050 0.001 0.000 0.785 216 N CB 1.555 40.004 38.487 -0.062 0.000 1.231 216 N HN -0.069 nan 8.380 nan 0.000 0.503 217 P HA -0.140 nan 4.420 nan 0.000 0.212 217 P C -0.346 176.964 177.300 0.017 0.000 1.178 217 P CA 1.455 64.564 63.100 0.015 0.000 0.915 217 P CB -0.021 31.690 31.700 0.018 0.000 0.788 218 D N -0.305 120.109 120.400 0.023 0.000 2.385 218 D HA 0.125 4.766 4.640 0.001 0.000 0.260 218 D C 0.537 176.861 176.300 0.040 0.000 1.326 218 D CA 0.138 54.155 54.000 0.027 0.000 1.023 218 D CB -0.259 40.556 40.800 0.026 0.000 1.083 218 D HN 0.052 nan 8.370 nan 0.000 0.517 219 I N 0.789 121.386 120.570 0.044 0.000 3.489 219 I HA -0.061 4.110 4.170 0.001 0.000 0.389 219 I C 1.207 177.363 176.117 0.064 0.000 0.726 219 I CA -0.204 61.140 61.300 0.073 0.000 1.082 219 I CB -0.550 37.519 38.000 0.115 0.000 3.541 219 I HN 0.292 nan 8.210 nan 0.000 0.974 220 I N 1.080 121.664 120.570 0.023 0.000 2.300 220 I HA -0.351 3.820 4.170 0.001 0.000 0.252 220 I C 1.795 177.909 176.117 -0.005 0.000 1.119 220 I CA 2.054 63.344 61.300 -0.017 0.000 1.384 220 I CB -0.200 37.788 38.000 -0.021 0.000 1.062 220 I HN 0.339 nan 8.210 nan 0.000 0.426 221 D N 0.634 121.045 120.400 0.018 0.000 2.077 221 D HA -0.187 4.454 4.640 0.001 0.000 0.196 221 D C 1.629 177.953 176.300 0.041 0.000 0.986 221 D CA 1.650 55.664 54.000 0.023 0.000 0.829 221 D CB -0.320 40.494 40.800 0.024 0.000 0.983 221 D HN 0.363 nan 8.370 nan 0.000 0.453 222 D N 0.899 121.338 120.400 0.066 0.000 2.149 222 D HA -0.116 4.525 4.640 0.001 0.000 0.198 222 D C 1.975 178.349 176.300 0.123 0.000 0.990 222 D CA 1.289 55.345 54.000 0.093 0.000 0.839 222 D CB -0.092 40.778 40.800 0.116 0.000 0.948 222 D HN 0.129 nan 8.370 nan 0.000 0.460 223 A N 0.559 123.453 122.820 0.123 0.000 1.837 223 A HA -0.226 4.095 4.320 0.001 0.000 0.216 223 A C 2.162 179.771 177.584 0.040 0.000 1.210 223 A CA 1.462 53.555 52.037 0.094 0.000 0.632 223 A CB -1.178 17.744 19.000 -0.131 0.000 0.843 223 A HN 0.220 nan 8.150 nan 0.000 0.448 224 L N -0.672 120.544 121.223 -0.012 0.000 1.980 224 L HA -0.344 3.997 4.340 0.001 0.000 0.232 224 L C 2.471 179.361 176.870 0.032 0.000 1.092 224 L CA 2.407 57.245 54.840 -0.002 0.000 0.808 224 L CB -0.677 41.379 42.059 -0.006 0.000 0.908 224 L HN 0.411 nan 8.230 nan 0.000 0.442 225 K N -0.305 120.118 120.400 0.039 0.000 2.520 225 K HA -0.185 4.136 4.320 0.001 0.000 0.198 225 K C 0.451 177.089 176.600 0.063 0.000 1.045 225 K CA 1.089 57.404 56.287 0.046 0.000 0.934 225 K CB -0.469 32.057 32.500 0.043 0.000 0.766 225 K HN 0.412 nan 8.250 nan 0.000 0.483 226 N N -0.266 118.486 118.700 0.086 0.000 2.732 226 N HA 0.099 4.840 4.740 0.001 0.000 0.230 226 N C 0.135 175.744 175.510 0.165 0.000 1.487 226 N CA -0.209 52.909 53.050 0.114 0.000 0.765 226 N CB 0.442 38.999 38.487 0.118 0.000 1.384 226 N HN -0.056 nan 8.380 nan 0.000 0.530 227 R N -0.319 120.262 120.500 0.135 0.000 2.096 227 R HA -0.067 4.273 4.340 0.001 0.000 0.235 227 R C 1.720 178.157 176.300 0.227 0.000 1.127 227 R CA 1.403 57.603 56.100 0.167 0.000 0.968 227 R CB -0.142 30.222 30.300 0.107 0.000 0.861 227 R HN 0.242 nan 8.270 nan 0.000 0.440 228 S N 0.448 116.251 115.700 0.172 0.000 2.354 228 S HA -0.152 4.319 4.470 0.001 0.000 0.219 228 S C 2.161 176.869 174.600 0.181 0.000 1.035 228 S CA 1.528 59.828 58.200 0.167 0.000 1.037 228 S CB -0.800 62.477 63.200 0.127 0.000 0.956 228 S HN 0.631 nan 8.310 nan 0.000 0.428 229 G N 0.888 109.781 108.800 0.155 0.000 2.513 229 G HA2 -0.284 3.677 3.960 0.001 0.000 0.219 229 G HA3 -0.284 3.677 3.960 0.001 0.000 0.219 229 G C 1.237 176.208 174.900 0.119 0.000 1.160 229 G CA 1.133 46.301 45.100 0.113 0.000 0.767 229 G HN 0.437 nan 8.290 nan 0.000 0.571 230 F N 1.158 121.182 119.950 0.122 0.000 2.025 230 F HA -0.175 4.353 4.527 0.001 0.000 0.297 230 F C 2.856 178.796 175.800 0.234 0.000 1.132 230 F CA 2.016 60.166 58.000 0.251 0.000 1.191 230 F CB -0.673 38.472 39.000 0.241 0.000 0.963 230 F HN 0.022 nan 8.300 nan 0.000 0.481 231 V N 0.380 120.519 119.914 0.375 0.000 2.222 231 V HA -0.400 3.721 4.120 0.001 0.000 0.252 231 V C 2.387 178.524 176.094 0.071 0.000 1.060 231 V CA 2.448 64.896 62.300 0.246 0.000 1.027 231 V CB -0.850 31.133 31.823 0.267 0.000 0.644 231 V HN 0.321 nan 8.190 nan 0.000 0.448 232 E N -0.175 120.077 120.200 0.086 0.000 2.049 232 E HA -0.253 4.098 4.350 0.001 0.000 0.198 232 E C 2.156 178.650 176.600 -0.176 0.000 1.007 232 E CA 1.787 58.212 56.400 0.042 0.000 0.809 232 E CB -0.369 29.425 29.700 0.156 0.000 0.749 232 E HN 0.722 nan 8.360 nan 0.000 0.450 233 E N -0.753 119.302 120.200 -0.242 0.000 2.274 233 E HA -0.084 4.267 4.350 0.001 0.000 0.194 233 E C 1.663 177.976 176.600 -0.479 0.000 0.996 233 E CA 1.429 57.543 56.400 -0.476 0.000 0.840 233 E CB -0.228 29.004 29.700 -0.781 0.000 0.772 233 E HN 0.161 nan 8.360 nan 0.000 0.491 234 T N 0.557 114.950 114.554 -0.269 0.000 2.698 234 T HA -0.035 4.316 4.350 0.001 0.000 0.260 234 T C 1.744 176.394 174.700 -0.083 0.000 1.044 234 T CA 1.221 63.304 62.100 -0.028 0.000 1.149 234 T CB -0.317 68.475 68.868 -0.127 0.000 0.864 234 T HN 0.110 nan 8.240 nan 0.000 0.419 235 L N 1.031 122.140 121.223 -0.190 0.000 2.034 235 L HA -0.231 4.110 4.340 0.001 0.000 0.217 235 L C 2.819 179.480 176.870 -0.349 0.000 1.077 235 L CA 1.772 56.430 54.840 -0.303 0.000 0.769 235 L CB -0.582 41.164 42.059 -0.521 0.000 0.890 235 L HN 0.196 nan 8.230 nan 0.000 0.435 236 R N -1.059 119.146 120.500 -0.492 0.000 2.083 236 R HA -0.244 4.097 4.340 0.001 0.000 0.237 236 R C 2.440 178.629 176.300 -0.185 0.000 1.137 236 R CA 1.926 57.822 56.100 -0.341 0.000 0.951 236 R CB -0.562 29.509 30.300 -0.382 0.000 0.851 236 R HN 0.241 nan 8.270 nan 0.000 0.434 237 Y N 0.375 120.478 120.300 -0.328 0.000 2.062 237 Y HA -0.203 4.349 4.550 0.002 0.000 0.272 237 Y C 0.380 176.122 175.900 -0.263 0.000 1.117 237 Y CA 1.598 59.487 58.100 -0.352 0.000 1.095 237 Y CB -0.416 37.799 38.460 -0.409 0.000 0.985 237 Y HN 0.055 nan 8.280 nan 0.000 0.479 238 Y N 1.022 121.373 120.300 0.085 0.000 2.907 238 Y HA 0.270 4.821 4.550 0.002 0.000 0.332 238 Y C 0.376 176.256 175.900 -0.033 0.000 1.211 238 Y CA -1.070 57.023 58.100 -0.011 0.000 1.387 238 Y CB 0.079 38.573 38.460 0.057 0.000 1.396 238 Y HN -0.112 nan 8.280 nan 0.000 0.519 239 S N 3.894 119.633 115.700 0.066 0.000 2.544 239 S HA -0.042 4.429 4.470 0.001 0.000 0.290 239 S C -1.484 173.109 174.600 -0.011 0.000 1.276 239 S CA -0.878 57.318 58.200 -0.007 0.000 1.075 239 S CB 0.823 64.025 63.200 0.004 0.000 0.849 239 S HN 0.482 nan 8.310 nan 0.000 0.494 240 P HA -0.042 nan 4.420 nan 0.000 0.215 240 P C 0.039 177.286 177.300 -0.088 0.000 1.157 240 P CA 1.094 64.159 63.100 -0.058 0.000 0.874 240 P CB 0.151 31.807 31.700 -0.073 0.000 0.790 241 I N -0.097 120.408 120.570 -0.108 0.000 2.336 241 I HA 0.110 4.281 4.170 0.001 0.000 0.292 241 I C 1.249 177.281 176.117 -0.141 0.000 0.991 241 I CA -0.430 60.769 61.300 -0.169 0.000 1.227 241 I CB 1.620 39.521 38.000 -0.165 0.000 1.366 241 I HN -0.128 nan 8.210 nan 0.000 0.466 242 Q N 6.025 125.707 119.800 -0.196 0.000 2.425 242 Q HA 0.155 4.496 4.340 0.001 0.000 0.204 242 Q C -0.620 175.473 176.000 0.155 0.000 0.933 242 Q CA 0.472 56.282 55.803 0.012 0.000 0.939 242 Q CB 0.409 29.232 28.738 0.142 0.000 1.044 242 Q HN 0.667 nan 8.270 nan 0.000 0.513 243 F N -2.996 116.916 119.950 -0.064 0.000 2.890 243 F HA 0.431 4.959 4.527 0.002 0.000 0.326 243 F C -2.248 173.406 175.800 -0.244 0.000 1.143 243 F CA -1.501 56.356 58.000 -0.238 0.000 0.906 243 F CB 0.402 39.056 39.000 -0.576 0.000 1.303 243 F HN -0.273 nan 8.300 nan 0.000 0.447 244 L N 2.595 123.804 121.223 -0.024 0.000 2.356 244 L HA 0.552 4.893 4.340 0.001 0.000 0.277 244 L C -1.987 174.851 176.870 -0.053 0.000 0.996 244 L CA -1.584 53.212 54.840 -0.073 0.000 0.822 244 L CB 2.596 44.576 42.059 -0.131 0.000 1.256 244 L HN 0.533 nan 8.230 nan 0.000 0.413 245 P HA -0.013 nan 4.420 nan 0.000 0.214 245 P C 0.225 177.300 177.300 -0.376 0.000 1.144 245 P CA 0.541 63.572 63.100 -0.115 0.000 0.884 245 P CB 0.273 32.051 31.700 0.131 0.000 0.784 246 H N 1.626 120.449 119.070 -0.412 0.000 3.513 246 H HA 0.278 4.835 4.556 0.001 0.000 0.253 246 H C 0.181 175.120 175.328 -0.649 0.000 1.514 246 H CA 0.675 56.377 56.048 -0.576 0.000 1.565 246 H CB -0.825 28.870 29.762 -0.112 0.000 1.776 246 H HN -0.056 nan 8.280 nan 0.000 0.562 247 R N 2.445 122.269 120.500 -1.128 0.000 2.535 247 R HA 0.311 4.652 4.340 0.001 0.000 0.274 247 R C -1.630 174.097 176.300 -0.956 0.000 1.090 247 R CA -0.900 54.790 56.100 -0.684 0.000 0.930 247 R CB 0.922 30.966 30.300 -0.427 0.000 1.223 247 R HN 0.256 nan 8.270 nan 0.000 0.441 248 F N 0.558 120.452 119.950 -0.094 0.000 2.539 248 F HA 0.605 5.133 4.527 0.001 0.000 0.318 248 F C 0.685 176.516 175.800 0.052 0.000 1.135 248 F CA -1.377 56.587 58.000 -0.060 0.000 0.915 248 F CB 1.607 40.547 39.000 -0.100 0.000 1.176 248 F HN 0.554 nan 8.300 nan 0.000 0.440 249 A N 1.347 124.324 122.820 0.261 0.000 2.567 249 A HA 0.424 4.744 4.320 0.001 0.000 0.240 249 A C 0.848 178.479 177.584 0.078 0.000 1.053 249 A CA 0.547 52.697 52.037 0.188 0.000 0.755 249 A CB -0.135 18.954 19.000 0.149 0.000 0.978 249 A HN 1.205 nan 8.150 nan 0.000 0.507 250 A N 2.275 125.074 122.820 -0.035 0.000 2.503 250 A HA 0.519 4.839 4.320 0.001 0.000 0.263 250 A C 0.305 177.850 177.584 -0.064 0.000 1.258 250 A CA 0.538 52.555 52.037 -0.034 0.000 0.936 250 A CB -0.261 18.714 19.000 -0.041 0.000 1.070 250 A HN 1.183 nan 8.150 nan 0.000 0.522 251 E N -0.973 119.175 120.200 -0.087 0.000 2.374 251 E HA 0.058 4.409 4.350 0.001 0.000 0.281 251 E C -2.181 174.365 176.600 -0.089 0.000 1.170 251 E CA -0.972 55.383 56.400 -0.075 0.000 0.919 251 E CB -0.370 29.278 29.700 -0.087 0.000 1.218 251 E HN -0.001 nan 8.360 nan 0.000 0.425 252 D N 0.918 121.293 120.400 -0.043 0.000 2.364 252 D HA 0.326 4.967 4.640 0.001 0.000 0.236 252 D C 0.098 176.373 176.300 -0.041 0.000 1.221 252 D CA 1.481 55.461 54.000 -0.033 0.000 0.891 252 D CB 0.928 41.738 40.800 0.018 0.000 1.190 252 D HN 0.641 nan 8.370 nan 0.000 0.449 253 S N -0.717 114.969 115.700 -0.023 0.000 2.688 253 S HA 0.424 4.895 4.470 0.001 0.000 0.269 253 S C -1.817 172.846 174.600 0.105 0.000 1.060 253 S CA -1.022 57.227 58.200 0.083 0.000 0.844 253 S CB 0.511 63.652 63.200 -0.100 0.000 1.095 253 S HN 0.336 nan 8.310 nan 0.000 0.466 254 Y N -0.177 120.108 120.300 -0.025 0.000 2.499 254 Y HA 0.837 5.388 4.550 0.001 0.000 0.347 254 Y C -0.229 175.671 175.900 0.000 0.000 0.987 254 Y CA -1.268 56.815 58.100 -0.029 0.000 1.044 254 Y CB 1.876 40.333 38.460 -0.004 0.000 1.245 254 Y HN 0.821 nan 8.280 nan 0.000 0.461 255 I N 2.117 122.738 120.570 0.086 0.000 2.649 255 I HA 0.222 4.393 4.170 0.001 0.000 0.289 255 I C -0.001 176.133 176.117 0.029 0.000 1.222 255 I CA -0.811 60.520 61.300 0.051 0.000 1.046 255 I CB 1.866 39.812 38.000 -0.090 0.000 1.272 255 I HN 0.703 nan 8.210 nan 0.000 0.425 256 N N 3.724 122.470 118.700 0.077 0.000 2.713 256 N HA -0.255 4.485 4.740 0.001 0.000 0.251 256 N C 0.483 176.054 175.510 0.101 0.000 1.117 256 N CA 1.652 54.749 53.050 0.078 0.000 0.770 256 N CB -0.462 38.065 38.487 0.067 0.000 1.137 256 N HN 1.001 nan 8.380 nan 0.000 0.566 257 N N -1.869 116.919 118.700 0.147 0.000 2.921 257 N HA -0.187 4.554 4.740 0.001 0.000 0.205 257 N C -0.580 175.051 175.510 0.201 0.000 0.945 257 N CA 1.703 54.895 53.050 0.237 0.000 1.048 257 N CB -0.767 37.821 38.487 0.167 0.000 0.981 257 N HN 0.461 nan 8.380 nan 0.000 0.590 258 K N 1.794 122.232 120.400 0.063 0.000 2.339 258 K HA 0.132 4.452 4.320 0.001 0.000 0.286 258 K C 0.218 176.645 176.600 -0.289 0.000 1.050 258 K CA -0.135 56.145 56.287 -0.012 0.000 0.956 258 K CB 0.627 33.190 32.500 0.106 0.000 0.990 258 K HN 0.229 nan 8.250 nan 0.000 0.475 259 K N 4.059 124.208 120.400 -0.419 0.000 2.234 259 K HA 0.185 4.506 4.320 0.001 0.000 0.277 259 K C -0.363 176.034 176.600 -0.338 0.000 1.038 259 K CA -0.613 55.250 56.287 -0.707 0.000 0.888 259 K CB 0.662 32.370 32.500 -1.319 0.000 1.091 259 K HN 0.303 nan 8.250 nan 0.000 0.467 260 I N 4.831 125.168 120.570 -0.388 0.000 2.311 260 I HA 0.067 4.238 4.170 0.001 0.000 0.297 260 I C 0.321 176.422 176.117 -0.026 0.000 1.131 260 I CA -0.366 60.792 61.300 -0.236 0.000 1.289 260 I CB -0.531 37.276 38.000 -0.322 0.000 1.446 260 I HN 0.636 nan 8.210 nan 0.000 0.524 261 K N 5.095 125.552 120.400 0.095 0.000 2.440 261 K HA 0.032 4.353 4.320 0.001 0.000 0.270 261 K C 0.421 177.065 176.600 0.072 0.000 0.980 261 K CA -0.400 55.925 56.287 0.064 0.000 0.953 261 K CB 1.123 33.681 32.500 0.097 0.000 0.925 261 K HN 0.465 nan 8.250 nan 0.000 0.497 262 K N -0.192 120.230 120.400 0.036 0.000 2.344 262 K HA -0.039 4.282 4.320 0.001 0.000 0.260 262 K C 1.095 177.736 176.600 0.068 0.000 0.988 262 K CA 1.259 57.565 56.287 0.033 0.000 0.909 262 K CB -0.027 32.480 32.500 0.010 0.000 0.968 262 K HN 0.728 nan 8.250 nan 0.000 0.505 263 G N 1.281 110.124 108.800 0.072 0.000 2.377 263 G HA2 -0.279 3.682 3.960 0.001 0.000 0.250 263 G HA3 -0.279 3.682 3.960 0.001 0.000 0.250 263 G C -0.204 174.784 174.900 0.145 0.000 1.039 263 G CA 0.656 45.809 45.100 0.088 0.000 0.625 263 G HN 0.750 nan 8.290 nan 0.000 0.526 264 D N 0.563 121.059 120.400 0.160 0.000 2.363 264 D HA 0.452 5.093 4.640 0.001 0.000 0.240 264 D C 0.688 177.071 176.300 0.138 0.000 1.236 264 D CA 0.295 54.401 54.000 0.177 0.000 0.927 264 D CB 0.383 41.348 40.800 0.275 0.000 1.150 264 D HN 0.549 nan 8.370 nan 0.000 0.458 265 Q N 0.187 119.984 119.800 -0.005 0.000 2.312 265 Q HA 0.499 4.839 4.340 0.001 0.000 0.263 265 Q C -1.688 174.122 176.000 -0.317 0.000 0.995 265 Q CA -0.776 54.845 55.803 -0.303 0.000 0.853 265 Q CB 1.363 29.788 28.738 -0.522 0.000 1.300 265 Q HN 0.196 nan 8.270 nan 0.000 0.448 266 V N 5.638 125.294 119.914 -0.430 0.000 2.417 266 V HA 0.453 4.573 4.120 0.001 0.000 0.291 266 V C -0.158 175.631 176.094 -0.509 0.000 1.024 266 V CA -0.618 61.422 62.300 -0.433 0.000 0.861 266 V CB 1.471 32.957 31.823 -0.563 0.000 0.985 266 V HN 0.736 nan 8.190 nan 0.000 0.436 267 I N 5.471 125.750 120.570 -0.486 0.000 2.339 267 I HA 0.411 4.582 4.170 0.001 0.000 0.290 267 I C -0.161 175.667 176.117 -0.481 0.000 0.994 267 I CA -0.839 60.152 61.300 -0.515 0.000 1.191 267 I CB 1.911 39.567 38.000 -0.574 0.000 1.343 267 I HN 0.543 nan 8.210 nan 0.000 0.458 268 V N 4.264 123.909 119.914 -0.449 0.000 2.350 268 V HA 0.391 4.512 4.120 0.001 0.000 0.276 268 V C -0.944 174.968 176.094 -0.303 0.000 1.028 268 V CA -0.456 61.652 62.300 -0.319 0.000 0.860 268 V CB 0.560 32.234 31.823 -0.249 0.000 0.990 268 V HN 0.483 nan 8.190 nan 0.000 0.453 269 Y N 5.492 125.748 120.300 -0.074 0.000 2.595 269 Y HA 0.448 4.998 4.550 0.001 0.000 0.347 269 Y C 1.218 177.185 175.900 0.113 0.000 1.025 269 Y CA -0.449 57.699 58.100 0.080 0.000 1.295 269 Y CB 1.093 39.583 38.460 0.050 0.000 1.147 269 Y HN 0.637 nan 8.280 nan 0.000 0.515 270 L N 1.704 123.037 121.223 0.184 0.000 2.012 270 L HA -0.214 4.127 4.340 0.001 0.000 0.210 270 L C 2.464 179.446 176.870 0.187 0.000 1.073 270 L CA 1.731 56.657 54.840 0.143 0.000 0.748 270 L CB -0.642 41.459 42.059 0.071 0.000 0.891 270 L HN 0.860 nan 8.230 nan 0.000 0.431 271 G N -1.097 107.825 108.800 0.204 0.000 2.442 271 G HA2 -0.244 3.717 3.960 0.001 0.000 0.219 271 G HA3 -0.244 3.717 3.960 0.001 0.000 0.219 271 G C 1.706 176.713 174.900 0.177 0.000 1.141 271 G CA 1.054 46.255 45.100 0.168 0.000 0.763 271 G HN 0.386 nan 8.290 nan 0.000 0.554 272 S N 0.749 116.602 115.700 0.256 0.000 2.414 272 S HA 0.156 4.626 4.470 0.001 0.000 0.227 272 S C 2.672 177.432 174.600 0.268 0.000 1.022 272 S CA 0.853 59.200 58.200 0.245 0.000 0.958 272 S CB -0.112 63.289 63.200 0.334 0.000 0.797 272 S HN 0.565 nan 8.310 nan 0.000 0.493 273 A N 2.441 125.445 122.820 0.305 0.000 1.968 273 A HA -0.008 4.313 4.320 0.001 0.000 0.217 273 A C 1.715 179.655 177.584 0.593 0.000 1.169 273 A CA 0.965 53.264 52.037 0.438 0.000 0.638 273 A CB -0.326 18.855 19.000 0.302 0.000 0.812 273 A HN 0.407 nan 8.150 nan 0.000 0.446 274 N N -0.596 118.322 118.700 0.365 0.000 2.461 274 N HA 0.008 4.749 4.740 0.001 0.000 0.188 274 N C 0.950 176.420 175.510 -0.067 0.000 1.134 274 N CA 0.326 53.481 53.050 0.175 0.000 0.878 274 N CB 0.090 38.586 38.487 0.014 0.000 0.972 274 N HN 0.250 nan 8.380 nan 0.000 0.456 275 R N 0.534 121.111 120.500 0.129 0.000 2.437 275 R HA 0.103 4.443 4.340 0.001 0.000 0.257 275 R C -0.447 175.965 176.300 0.188 0.000 0.927 275 R CA -0.265 55.886 56.100 0.085 0.000 1.078 275 R CB -0.268 30.056 30.300 0.039 0.000 1.161 275 R HN 0.203 nan 8.270 nan 0.000 0.529 276 D N 1.501 122.087 120.400 0.309 0.000 2.412 276 D HA -0.046 4.595 4.640 0.001 0.000 0.257 276 D C 0.817 177.261 176.300 0.240 0.000 1.217 276 D CA 0.351 54.515 54.000 0.273 0.000 0.897 276 D CB 0.847 41.838 40.800 0.319 0.000 1.132 276 D HN 0.092 nan 8.370 nan 0.000 0.493 277 E N 1.899 122.193 120.200 0.158 0.000 2.209 277 E HA -0.188 4.162 4.350 0.001 0.000 0.196 277 E C 1.439 178.098 176.600 0.099 0.000 0.993 277 E CA 1.058 57.528 56.400 0.118 0.000 0.819 277 E CB 0.065 29.812 29.700 0.079 0.000 0.745 277 E HN 0.537 nan 8.360 nan 0.000 0.477 278 T N 0.330 114.950 114.554 0.111 0.000 2.809 278 T HA -0.081 4.270 4.350 0.001 0.000 0.260 278 T C 1.318 176.043 174.700 0.043 0.000 1.039 278 T CA 0.710 62.859 62.100 0.083 0.000 1.141 278 T CB -0.193 68.743 68.868 0.113 0.000 0.869 278 T HN 0.132 nan 8.240 nan 0.000 0.437 279 F N 0.311 120.169 119.950 -0.154 0.000 2.416 279 F HA 0.380 4.908 4.527 0.001 0.000 0.296 279 F C -0.017 175.433 175.800 -0.583 0.000 1.099 279 F CA -0.213 57.524 58.000 -0.439 0.000 1.427 279 F CB 0.216 38.716 39.000 -0.834 0.000 1.079 279 F HN 0.019 nan 8.300 nan 0.000 0.536 280 F N 0.224 120.118 119.950 -0.094 0.000 2.469 280 F HA 0.237 4.765 4.527 0.001 0.000 0.332 280 F C -0.125 175.621 175.800 -0.089 0.000 1.103 280 F CA -1.271 56.654 58.000 -0.126 0.000 0.979 280 F CB 0.818 39.797 39.000 -0.035 0.000 1.137 280 F HN -0.340 nan 8.300 nan 0.000 0.463 281 D N 3.596 124.050 120.400 0.089 0.000 2.338 281 D HA 0.044 4.685 4.640 0.001 0.000 0.255 281 D C -0.051 176.283 176.300 0.056 0.000 1.237 281 D CA 0.485 54.506 54.000 0.035 0.000 0.883 281 D CB 0.185 40.978 40.800 -0.012 0.000 1.087 281 D HN 0.547 nan 8.370 nan 0.000 0.485 282 E N 3.179 123.410 120.200 0.052 0.000 2.230 282 E HA -0.159 4.192 4.350 0.001 0.000 0.206 282 E C -1.588 175.048 176.600 0.061 0.000 1.309 282 E CA 0.292 56.721 56.400 0.048 0.000 0.697 282 E CB -0.470 29.248 29.700 0.029 0.000 1.146 282 E HN 0.624 nan 8.360 nan 0.000 0.363 283 P HA -0.153 nan 4.420 nan 0.000 0.231 283 P C 0.051 177.389 177.300 0.064 0.000 1.154 283 P CA 1.189 64.331 63.100 0.071 0.000 0.762 283 P CB 0.116 31.890 31.700 0.122 0.000 0.790 284 D N -0.243 120.215 120.400 0.098 0.000 3.008 284 D HA 0.365 5.006 4.640 0.001 0.000 0.312 284 D C -0.127 176.321 176.300 0.247 0.000 1.361 284 D CA 0.032 54.138 54.000 0.177 0.000 0.858 284 D CB -0.063 40.792 40.800 0.092 0.000 1.098 284 D HN 0.121 nan 8.370 nan 0.000 0.482 285 L N -0.342 120.984 121.223 0.173 0.000 2.465 285 L HA 0.459 4.800 4.340 0.001 0.000 0.257 285 L C -1.050 175.685 176.870 -0.225 0.000 0.988 285 L CA -1.222 53.622 54.840 0.008 0.000 0.827 285 L CB 1.780 43.841 42.059 0.003 0.000 1.397 285 L HN -0.086 nan 8.230 nan 0.000 0.410 286 F N 2.433 122.109 119.950 -0.457 0.000 2.368 286 F HA 0.332 4.859 4.527 0.001 0.000 0.362 286 F C -0.014 175.629 175.800 -0.262 0.000 1.137 286 F CA -0.292 57.391 58.000 -0.528 0.000 1.161 286 F CB 0.340 39.007 39.000 -0.555 0.000 1.265 286 F HN 0.214 nan 8.300 nan 0.000 0.530 287 K N 7.904 127.957 120.400 -0.578 0.000 2.478 287 K HA 0.336 4.657 4.320 0.001 0.000 0.236 287 K C -0.238 176.134 176.600 -0.380 0.000 1.021 287 K CA -0.500 55.586 56.287 -0.335 0.000 1.010 287 K CB 1.243 33.625 32.500 -0.197 0.000 1.331 287 K HN 0.574 nan 8.250 nan 0.000 0.470 288 I N 1.476 121.881 120.570 -0.274 0.000 2.775 288 I HA -0.116 4.055 4.170 0.001 0.000 0.290 288 I C 1.189 177.251 176.117 -0.091 0.000 1.203 288 I CA 1.323 62.527 61.300 -0.160 0.000 1.433 288 I CB 0.466 38.489 38.000 0.038 0.000 1.354 288 I HN 0.990 nan 8.210 nan 0.000 0.579 289 G N 5.147 113.909 108.800 -0.063 0.000 2.164 289 G HA2 -0.177 3.784 3.960 0.001 0.000 0.212 289 G HA3 -0.177 3.784 3.960 0.001 0.000 0.212 289 G C 0.171 175.058 174.900 -0.023 0.000 1.031 289 G CA -0.722 44.365 45.100 -0.023 0.000 0.730 289 G HN 0.523 nan 8.290 nan 0.000 0.501 290 R N -0.337 120.146 120.500 -0.027 0.000 2.594 290 R HA 0.422 4.763 4.340 0.001 0.000 0.272 290 R C 1.515 177.847 176.300 0.053 0.000 1.074 290 R CA -0.177 55.938 56.100 0.024 0.000 1.105 290 R CB 0.649 30.992 30.300 0.072 0.000 1.008 290 R HN 0.404 nan 8.270 nan 0.000 0.472 291 R N 0.858 121.377 120.500 0.031 0.000 2.072 291 R HA 0.050 4.391 4.340 0.001 0.000 0.214 291 R C 0.171 176.482 176.300 0.019 0.000 1.168 291 R CA 0.227 56.332 56.100 0.008 0.000 1.020 291 R CB 0.071 30.346 30.300 -0.043 0.000 0.914 291 R HN 0.543 nan 8.270 nan 0.000 0.449 292 E N 1.514 121.662 120.200 -0.087 0.000 2.418 292 E HA -0.067 4.284 4.350 0.001 0.000 0.261 292 E C -0.151 176.570 176.600 0.201 0.000 1.070 292 E CA 0.241 56.578 56.400 -0.104 0.000 0.931 292 E CB 0.595 29.847 29.700 -0.747 0.000 0.954 292 E HN 0.133 nan 8.360 nan 0.000 0.439 293 M N 2.971 122.758 119.600 0.312 0.000 2.216 293 M HA 0.080 4.561 4.480 0.001 0.000 0.356 293 M C 0.077 176.699 176.300 0.537 0.000 1.205 293 M CA -0.390 55.122 55.300 0.354 0.000 1.122 293 M CB 0.504 33.224 32.600 0.201 0.000 1.571 293 M HN 0.557 nan 8.290 nan 0.000 0.464 294 H N 3.444 122.835 119.070 0.535 0.000 2.534 294 H HA 0.374 4.930 4.556 0.001 0.000 0.364 294 H C -0.579 174.973 175.328 0.373 0.000 1.328 294 H CA -0.654 55.704 56.048 0.517 0.000 1.415 294 H CB 0.516 30.423 29.762 0.241 0.000 1.573 294 H HN 0.779 nan 8.280 nan 0.000 0.601 295 L N 0.708 122.139 121.223 0.346 0.000 3.014 295 L HA 0.380 4.721 4.340 0.001 0.000 0.263 295 L C 1.946 178.951 176.870 0.224 0.000 1.207 295 L CA 0.227 55.172 54.840 0.175 0.000 1.017 295 L CB 0.134 42.260 42.059 0.111 0.000 1.360 295 L HN 0.885 nan 8.230 nan 0.000 0.560 296 A N 0.294 123.396 122.820 0.471 0.000 2.084 296 A HA -0.164 4.156 4.320 0.001 0.000 0.221 296 A C 1.664 179.234 177.584 -0.023 0.000 1.161 296 A CA 1.781 53.905 52.037 0.145 0.000 0.653 296 A CB -0.485 18.482 19.000 -0.055 0.000 0.802 296 A HN 0.416 nan 8.150 nan 0.000 0.457 297 F N -1.481 118.582 119.950 0.189 0.000 2.695 297 F HA 0.417 4.945 4.527 0.002 0.000 0.303 297 F C 1.657 177.492 175.800 0.057 0.000 1.091 297 F CA 0.425 58.491 58.000 0.111 0.000 1.300 297 F CB 0.148 39.211 39.000 0.105 0.000 1.071 297 F HN 0.482 nan 8.300 nan 0.000 0.578 298 G N 1.170 110.082 108.800 0.187 0.000 2.475 298 G HA2 -0.143 3.818 3.960 0.001 0.000 0.223 298 G HA3 -0.143 3.818 3.960 0.001 0.000 0.223 298 G C -0.709 174.235 174.900 0.073 0.000 1.201 298 G CA -0.319 44.841 45.100 0.100 0.000 0.962 298 G HN 0.427 nan 8.290 nan 0.000 0.586 299 I N -1.191 119.412 120.570 0.055 0.000 1.893 299 I HA 0.514 4.685 4.170 0.001 0.000 0.319 299 I C 0.253 176.384 176.117 0.023 0.000 2.820 299 I CA 0.807 62.124 61.300 0.029 0.000 0.966 299 I CB 1.090 39.086 38.000 -0.007 0.000 2.159 299 I HN 3.009 nan 8.210 nan 0.000 0.682 300 G N 4.550 113.360 108.800 0.016 0.000 2.500 300 G HA2 -0.136 3.824 3.960 0.001 0.000 0.209 300 G HA3 -0.136 3.824 3.960 0.001 0.000 0.209 300 G C 0.296 175.191 174.900 -0.010 0.000 1.283 300 G CA -0.016 45.090 45.100 0.010 0.000 0.960 300 G HN 1.748 nan 8.290 nan 0.000 0.528 301 I N -2.683 117.851 120.570 -0.059 0.000 3.001 301 I HA 0.223 4.393 4.170 0.001 0.000 0.268 301 I C 0.863 176.769 176.117 -0.352 0.000 1.267 301 I CA 0.962 62.153 61.300 -0.181 0.000 1.472 301 I CB -0.103 37.730 38.000 -0.279 0.000 1.089 301 I HN 0.371 nan 8.210 nan 0.000 0.468 302 H N 2.437 121.433 119.070 -0.122 0.000 2.369 302 H HA 0.505 5.062 4.556 0.002 0.000 0.228 302 H C -0.681 174.671 175.328 0.040 0.000 1.548 302 H CA -0.182 55.839 56.048 -0.046 0.000 1.275 302 H CB 0.472 30.186 29.762 -0.079 0.000 1.549 302 H HN 0.351 nan 8.280 nan 0.000 0.542 303 M N 0.394 120.069 119.600 0.124 0.000 2.644 303 M HA 0.203 4.683 4.480 0.001 0.000 0.316 303 M C -0.020 176.362 176.300 0.135 0.000 1.200 303 M CA -0.706 54.666 55.300 0.120 0.000 0.944 303 M CB 2.048 34.689 32.600 0.069 0.000 1.691 303 M HN 0.384 nan 8.290 nan 0.000 0.471 304 C N 4.007 123.398 119.300 0.151 0.000 2.601 304 C HA 0.014 4.475 4.460 0.001 0.000 0.405 304 C C 1.745 176.767 174.990 0.053 0.000 1.441 304 C CA -0.289 58.812 59.018 0.140 0.000 1.555 304 C CB -1.237 26.657 27.740 0.257 0.000 2.450 304 C HN 0.930 nan 8.230 nan 0.000 0.614 305 L N 6.178 127.442 121.223 0.067 0.000 2.083 305 L HA 0.148 4.488 4.340 0.001 0.000 0.209 305 L C 2.218 179.110 176.870 0.037 0.000 1.083 305 L CA 2.431 57.289 54.840 0.029 0.000 0.752 305 L CB -0.626 41.424 42.059 -0.015 0.000 0.899 305 L HN 0.836 nan 8.230 nan 0.000 0.433 306 G N -1.654 107.169 108.800 0.038 0.000 3.279 306 G HA2 0.203 4.164 3.960 0.001 0.000 0.230 306 G HA3 0.203 4.164 3.960 0.001 0.000 0.230 306 G C 1.357 176.311 174.900 0.090 0.000 1.230 306 G CA 0.486 45.675 45.100 0.148 0.000 0.891 306 G HN 0.604 nan 8.290 nan 0.000 0.518 307 A N 2.067 124.819 122.820 -0.114 0.000 1.851 307 A HA 0.031 4.352 4.320 0.001 0.000 0.216 307 A C 0.689 178.157 177.584 -0.194 0.000 1.195 307 A CA 1.594 53.328 52.037 -0.504 0.000 0.622 307 A CB -1.077 17.385 19.000 -0.896 0.000 0.831 307 A HN 0.348 nan 8.150 nan 0.000 0.444 308 P HA -0.178 nan 4.420 nan 0.000 0.216 308 P C 1.639 178.992 177.300 0.090 0.000 1.154 308 P CA 1.120 64.229 63.100 0.015 0.000 0.865 308 P CB -0.101 31.619 31.700 0.033 0.000 0.789 309 L N -0.367 120.945 121.223 0.147 0.000 2.046 309 L HA -0.117 4.224 4.340 0.001 0.000 0.208 309 L C 2.193 179.182 176.870 0.199 0.000 1.077 309 L CA 2.195 57.155 54.840 0.200 0.000 0.747 309 L CB -1.617 40.619 42.059 0.294 0.000 0.896 309 L HN -0.104 nan 8.230 nan 0.000 0.432 310 A N -0.769 122.178 122.820 0.212 0.000 1.929 310 A HA -0.144 4.177 4.320 0.001 0.000 0.216 310 A C 2.376 180.105 177.584 0.242 0.000 1.176 310 A CA 1.256 53.439 52.037 0.243 0.000 0.628 310 A CB -0.451 18.753 19.000 0.340 0.000 0.816 310 A HN 0.473 nan 8.150 nan 0.000 0.444 311 R N -0.619 120.024 120.500 0.239 0.000 2.091 311 R HA -0.074 4.267 4.340 0.001 0.000 0.238 311 R C 2.079 178.487 176.300 0.180 0.000 1.136 311 R CA 1.440 57.678 56.100 0.229 0.000 0.959 311 R CB -0.522 29.889 30.300 0.184 0.000 0.856 311 R HN 0.501 nan 8.270 nan 0.000 0.437 312 L N 0.966 122.282 121.223 0.155 0.000 1.976 312 L HA -0.219 4.122 4.340 0.001 0.000 0.209 312 L C 2.327 179.280 176.870 0.137 0.000 1.071 312 L CA 1.594 56.517 54.840 0.139 0.000 0.746 312 L CB -0.340 41.803 42.059 0.139 0.000 0.890 312 L HN 0.284 nan 8.230 nan 0.000 0.432 313 E N -0.205 120.079 120.200 0.140 0.000 2.086 313 E HA -0.305 4.046 4.350 0.001 0.000 0.200 313 E C 2.092 178.760 176.600 0.113 0.000 1.012 313 E CA 1.426 57.894 56.400 0.113 0.000 0.812 313 E CB -0.264 29.496 29.700 0.100 0.000 0.743 313 E HN 0.578 nan 8.360 nan 0.000 0.453 314 A N 0.825 123.729 122.820 0.140 0.000 1.972 314 A HA -0.180 4.141 4.320 0.001 0.000 0.219 314 A C 2.269 179.953 177.584 0.167 0.000 1.169 314 A CA 1.719 53.851 52.037 0.159 0.000 0.635 314 A CB -0.432 18.684 19.000 0.193 0.000 0.810 314 A HN 0.192 nan 8.150 nan 0.000 0.446 315 S N -0.800 114.994 115.700 0.158 0.000 2.387 315 S HA -0.008 4.463 4.470 0.001 0.000 0.226 315 S C 1.818 176.485 174.600 0.110 0.000 1.026 315 S CA 1.130 59.416 58.200 0.142 0.000 0.972 315 S CB -0.383 62.898 63.200 0.134 0.000 0.814 315 S HN 0.503 nan 8.310 nan 0.000 0.477 316 I N 1.200 121.835 120.570 0.107 0.000 2.500 316 I HA -0.016 4.155 4.170 0.001 0.000 0.252 316 I C 2.608 178.791 176.117 0.109 0.000 1.142 316 I CA 0.870 62.225 61.300 0.091 0.000 1.451 316 I CB -0.325 37.726 38.000 0.086 0.000 1.093 316 I HN 0.321 nan 8.210 nan 0.000 0.430 317 A N 0.720 123.623 122.820 0.139 0.000 1.930 317 A HA -0.174 4.147 4.320 0.001 0.000 0.217 317 A C 2.199 179.891 177.584 0.181 0.000 1.175 317 A CA 1.224 53.391 52.037 0.218 0.000 0.627 317 A CB -0.642 18.452 19.000 0.156 0.000 0.815 317 A HN 0.349 nan 8.150 nan 0.000 0.443 318 L N 0.873 122.171 121.223 0.125 0.000 1.976 318 L HA -0.186 4.155 4.340 0.001 0.000 0.209 318 L C 1.973 178.852 176.870 0.015 0.000 1.071 318 L CA 2.579 57.453 54.840 0.057 0.000 0.746 318 L CB -1.222 40.861 42.059 0.040 0.000 0.890 318 L HN 0.611 nan 8.230 nan 0.000 0.432 319 N N -0.882 117.834 118.700 0.028 0.000 2.005 319 N HA -0.305 4.436 4.740 0.001 0.000 0.199 319 N C 1.670 177.175 175.510 -0.008 0.000 1.054 319 N CA 1.820 54.875 53.050 0.007 0.000 0.864 319 N CB -0.255 38.247 38.487 0.024 0.000 1.063 319 N HN 0.430 nan 8.380 nan 0.000 0.428 320 D N 0.279 120.681 120.400 0.003 0.000 2.239 320 D HA -0.147 4.494 4.640 0.001 0.000 0.202 320 D C 1.924 178.154 176.300 -0.117 0.000 0.993 320 D CA 0.743 54.714 54.000 -0.049 0.000 0.874 320 D CB -0.052 40.728 40.800 -0.034 0.000 0.922 320 D HN 0.453 nan 8.370 nan 0.000 0.464 321 I N 0.073 120.617 120.570 -0.042 0.000 2.480 321 I HA -0.149 4.022 4.170 0.001 0.000 0.251 321 I C 2.238 178.359 176.117 0.007 0.000 1.124 321 I CA 0.283 61.570 61.300 -0.022 0.000 1.444 321 I CB 0.128 38.223 38.000 0.159 0.000 1.098 321 I HN -0.040 nan 8.210 nan 0.000 0.428 322 L N 0.720 121.937 121.223 -0.009 0.000 2.478 322 L HA -0.091 4.250 4.340 0.001 0.000 0.223 322 L C 1.820 178.667 176.870 -0.037 0.000 1.140 322 L CA 0.577 55.407 54.840 -0.015 0.000 0.842 322 L CB -0.423 41.600 42.059 -0.059 0.000 0.953 322 L HN 0.365 nan 8.230 nan 0.000 0.452 323 N N -1.290 117.369 118.700 -0.069 0.000 2.368 323 N HA -0.121 4.620 4.740 0.001 0.000 0.178 323 N C 1.677 177.102 175.510 -0.141 0.000 1.021 323 N CA 0.757 53.757 53.050 -0.084 0.000 0.875 323 N CB -0.090 38.354 38.487 -0.072 0.000 1.020 323 N HN 0.313 nan 8.380 nan 0.000 0.433 324 H N 0.038 118.908 119.070 -0.333 0.000 2.276 324 H HA 0.085 4.641 4.556 0.001 0.000 0.301 324 H C -0.195 174.867 175.328 -0.444 0.000 1.073 324 H CA 1.180 56.928 56.048 -0.500 0.000 1.311 324 H CB -0.071 29.161 29.762 -0.883 0.000 1.379 324 H HN -0.037 nan 8.280 nan 0.000 0.494 325 F N 1.034 121.009 119.950 0.042 0.000 2.438 325 F HA 0.208 4.736 4.527 0.002 0.000 0.356 325 F C 1.010 176.786 175.800 -0.040 0.000 1.099 325 F CA -0.475 57.521 58.000 -0.006 0.000 1.185 325 F CB 0.912 39.915 39.000 0.006 0.000 1.115 325 F HN 0.004 nan 8.300 nan 0.000 0.526 326 K N 3.946 124.424 120.400 0.129 0.000 2.440 326 K HA 0.254 4.575 4.320 0.001 0.000 0.206 326 K C -0.046 176.586 176.600 0.053 0.000 1.025 326 K CA 0.104 56.422 56.287 0.050 0.000 1.135 326 K CB 0.482 32.984 32.500 0.003 0.000 0.856 326 K HN 0.610 nan 8.250 nan 0.000 0.502 327 R N 0.769 121.316 120.500 0.078 0.000 2.812 327 R HA 0.125 4.466 4.340 0.001 0.000 0.179 327 R C -1.006 175.303 176.300 0.015 0.000 1.407 327 R CA -0.326 55.796 56.100 0.037 0.000 1.031 327 R CB -0.364 29.950 30.300 0.023 0.000 1.491 327 R HN -0.031 nan 8.270 nan 0.000 0.619 328 I N 2.003 122.584 120.570 0.017 0.000 2.671 328 I HA 0.020 4.191 4.170 0.001 0.000 0.285 328 I C 0.351 176.422 176.117 -0.076 0.000 1.148 328 I CA 1.079 62.340 61.300 -0.065 0.000 1.386 328 I CB -0.028 37.955 38.000 -0.027 0.000 1.406 328 I HN 0.073 nan 8.210 nan 0.000 0.540 329 K N 5.654 125.983 120.400 -0.119 0.000 2.550 329 K HA 0.537 4.858 4.320 0.001 0.000 0.252 329 K C -0.193 176.345 176.600 -0.104 0.000 0.943 329 K CA -0.641 55.605 56.287 -0.069 0.000 0.806 329 K CB 1.978 34.463 32.500 -0.025 0.000 1.289 329 K HN 0.335 nan 8.250 nan 0.000 0.435 330 I N 0.559 121.082 120.570 -0.077 0.000 2.274 330 I HA 0.044 4.215 4.170 0.001 0.000 0.163 330 I C 0.123 176.203 176.117 -0.061 0.000 1.429 330 I CA 0.395 61.611 61.300 -0.139 0.000 0.542 330 I CB 0.240 38.120 38.000 -0.200 0.000 1.906 330 I HN 0.608 nan 8.210 nan 0.000 1.110 331 D N -1.339 119.021 120.400 -0.066 0.000 2.676 331 D HA 0.042 4.683 4.640 0.001 0.000 0.170 331 D C -0.484 175.817 176.300 0.002 0.000 1.202 331 D CA -0.320 53.695 54.000 0.025 0.000 1.364 331 D CB -0.305 40.497 40.800 0.003 0.000 1.411 331 D HN 0.316 nan 8.370 nan 0.000 0.664 332 Y N 1.298 121.623 120.300 0.043 0.000 2.680 332 Y HA -0.006 4.545 4.550 0.001 0.000 0.303 332 Y C 2.165 178.093 175.900 0.047 0.000 1.166 332 Y CA 0.561 58.699 58.100 0.063 0.000 1.344 332 Y CB 0.302 38.796 38.460 0.057 0.000 1.002 332 Y HN 0.143 nan 8.280 nan 0.000 0.537 333 K N 0.152 120.626 120.400 0.123 0.000 2.365 333 K HA 0.030 4.351 4.320 0.001 0.000 0.197 333 K C 0.943 177.547 176.600 0.008 0.000 1.042 333 K CA 0.809 57.132 56.287 0.059 0.000 0.987 333 K CB 0.157 32.675 32.500 0.031 0.000 0.779 333 K HN 0.369 nan 8.250 nan 0.000 0.484 334 K N -0.498 119.901 120.400 -0.000 0.000 2.517 334 K HA 0.204 4.525 4.320 0.001 0.000 0.210 334 K C -0.192 176.510 176.600 0.170 0.000 1.166 334 K CA -0.048 56.201 56.287 -0.062 0.000 1.030 334 K CB 1.374 33.688 32.500 -0.310 0.000 0.974 334 K HN -0.185 nan 8.250 nan 0.000 0.585 335 S N 1.305 117.078 115.700 0.120 0.000 2.500 335 S HA 0.513 4.984 4.470 0.001 0.000 0.301 335 S C -0.823 173.801 174.600 0.040 0.000 1.092 335 S CA -0.938 57.309 58.200 0.079 0.000 1.030 335 S CB 1.524 64.626 63.200 -0.163 0.000 1.031 335 S HN 0.057 nan 8.310 nan 0.000 0.483 336 R N 1.720 122.285 120.500 0.108 0.000 2.673 336 R HA 0.504 4.845 4.340 0.001 0.000 0.281 336 R C -0.822 175.530 176.300 0.087 0.000 0.991 336 R CA -0.695 55.474 56.100 0.114 0.000 0.896 336 R CB 1.123 31.477 30.300 0.090 0.000 1.201 336 R HN 0.548 nan 8.270 nan 0.000 0.457 337 L N 2.020 123.236 121.223 -0.012 0.000 2.466 337 L HA 0.346 4.687 4.340 0.001 0.000 0.257 337 L C 0.768 177.558 176.870 -0.134 0.000 1.189 337 L CA -0.501 54.200 54.840 -0.233 0.000 0.813 337 L CB 0.331 42.218 42.059 -0.287 0.000 1.118 337 L HN 0.288 nan 8.230 nan 0.000 0.471 338 L N 0.488 121.607 121.223 -0.173 0.000 2.475 338 L HA 0.050 4.391 4.340 0.001 0.000 0.253 338 L C 0.482 177.302 176.870 -0.084 0.000 1.198 338 L CA 0.048 54.824 54.840 -0.106 0.000 0.814 338 L CB 0.617 42.610 42.059 -0.110 0.000 1.134 338 L HN 0.643 nan 8.230 nan 0.000 0.478 339 D N -0.230 120.135 120.400 -0.057 0.000 2.454 339 D HA -0.064 4.577 4.640 0.001 0.000 0.247 339 D C 0.511 176.796 176.300 -0.026 0.000 1.143 339 D CA 0.407 54.385 54.000 -0.036 0.000 0.972 339 D CB -0.087 40.698 40.800 -0.024 0.000 1.070 339 D HN 0.516 nan 8.370 nan 0.000 0.433 340 N N 1.443 120.127 118.700 -0.026 0.000 1.703 340 N HA -0.210 4.531 4.740 0.001 0.000 0.308 340 N C 0.810 176.323 175.510 0.005 0.000 1.310 340 N CA -0.056 52.986 53.050 -0.012 0.000 0.904 340 N CB 0.248 38.704 38.487 -0.052 0.000 1.234 340 N HN 0.196 nan 8.380 nan 0.000 0.486 341 K N 3.441 123.889 120.400 0.079 0.000 2.585 341 K HA -0.186 4.135 4.320 0.001 0.000 0.194 341 K C 1.701 178.406 176.600 0.175 0.000 1.037 341 K CA 0.930 57.302 56.287 0.141 0.000 0.964 341 K CB 0.028 32.657 32.500 0.216 0.000 0.787 341 K HN 0.620 nan 8.250 nan 0.000 0.488 342 M N 1.534 121.133 119.600 -0.002 0.000 2.236 342 M HA -0.033 4.448 4.480 0.001 0.000 0.266 342 M C 0.366 176.430 176.300 -0.393 0.000 1.070 342 M CA 0.747 55.746 55.300 -0.501 0.000 1.137 342 M CB 0.540 32.848 32.600 -0.486 0.000 1.378 342 M HN 0.147 nan 8.290 nan 0.000 0.426 343 V N -0.338 119.455 119.914 -0.202 0.000 2.815 343 V HA 0.636 4.757 4.120 0.001 0.000 0.314 343 V C -1.160 174.869 176.094 -0.109 0.000 1.064 343 V CA -1.177 61.028 62.300 -0.157 0.000 0.952 343 V CB 1.894 33.635 31.823 -0.137 0.000 1.020 343 V HN 0.219 nan 8.190 nan 0.000 0.439 344 L N 4.529 125.695 121.223 -0.096 0.000 2.342 344 L HA 1.031 5.372 4.340 0.001 0.000 0.276 344 L C 0.102 176.903 176.870 -0.115 0.000 0.997 344 L CA 1.018 55.794 54.840 -0.107 0.000 0.838 344 L CB 0.827 42.846 42.059 -0.067 0.000 1.224 344 L HN 1.314 nan 8.230 nan 0.000 0.416 345 G N 2.536 111.227 108.800 -0.182 0.000 2.578 345 G HA2 0.306 4.267 3.960 0.001 0.000 0.302 345 G HA3 0.306 4.267 3.960 0.001 0.000 0.302 345 G C -2.002 172.715 174.900 -0.305 0.000 1.243 345 G CA -0.461 44.556 45.100 -0.140 0.000 0.843 345 G HN 0.285 nan 8.290 nan 0.000 0.486 346 Y N -0.884 119.378 120.300 -0.063 0.000 2.587 346 Y HA 0.571 5.122 4.550 0.001 0.000 0.337 346 Y C 0.970 176.823 175.900 -0.077 0.000 1.065 346 Y CA 0.001 58.055 58.100 -0.077 0.000 1.126 346 Y CB 2.626 41.025 38.460 -0.102 0.000 1.279 346 Y HN 0.700 nan 8.280 nan 0.000 0.489 347 D N -0.450 120.006 120.400 0.094 0.000 2.995 347 D HA 0.151 4.792 4.640 0.001 0.000 0.289 347 D C -0.716 175.590 176.300 0.009 0.000 1.116 347 D CA 0.666 54.681 54.000 0.025 0.000 0.994 347 D CB 0.607 41.413 40.800 0.010 0.000 1.209 347 D HN 0.138 nan 8.370 nan 0.000 0.458 348 K N 0.486 120.900 120.400 0.024 0.000 2.471 348 K HA 0.459 4.780 4.320 0.001 0.000 0.252 348 K C -1.487 175.014 176.600 -0.165 0.000 0.938 348 K CA -0.786 55.438 56.287 -0.105 0.000 0.796 348 K CB 2.354 34.886 32.500 0.055 0.000 1.161 348 K HN 0.157 nan 8.250 nan 0.000 0.425 349 L N 3.744 124.685 121.223 -0.471 0.000 2.529 349 L HA 0.464 4.805 4.340 0.001 0.000 0.260 349 L C -1.764 174.768 176.870 -0.562 0.000 0.997 349 L CA -0.363 54.180 54.840 -0.496 0.000 0.885 349 L CB 0.402 42.081 42.059 -0.634 0.000 1.185 349 L HN 0.394 nan 8.230 nan 0.000 0.442 350 F N 4.423 124.243 119.950 -0.217 0.000 2.397 350 F HA 0.647 5.175 4.527 0.002 0.000 0.331 350 F C -0.307 175.356 175.800 -0.228 0.000 1.090 350 F CA -0.857 57.036 58.000 -0.178 0.000 1.065 350 F CB 1.254 40.185 39.000 -0.116 0.000 1.184 350 F HN 0.141 nan 8.300 nan 0.000 0.499 351 L N 1.798 122.975 121.223 -0.078 0.000 2.287 351 L HA 0.801 5.142 4.340 0.001 0.000 0.287 351 L C 0.004 176.818 176.870 -0.094 0.000 1.022 351 L CA -0.171 54.560 54.840 -0.181 0.000 0.814 351 L CB 0.803 42.608 42.059 -0.424 0.000 1.217 351 L HN 0.641 nan 8.230 nan 0.000 0.420 352 S N 0.000 115.661 115.700 -0.065 0.000 2.498 352 S HA 0.000 4.471 4.470 0.001 0.000 0.327 352 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 352 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 352 S HN 0.000 nan 8.310 nan 0.000 0.517