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 2rfb_1_A 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 0.000 176.869 176.870 -0.002 0.000 1.165 12 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 12 L CB 0.000 42.107 42.059 0.080 0.000 0.961 13 N N 0.601 119.271 118.700 -0.049 0.000 2.509 13 N HA 0.283 5.022 4.740 -0.003 0.000 0.287 13 N C -1.202 174.406 175.510 0.163 0.000 1.121 13 N CA -0.565 52.490 53.050 0.009 0.000 0.977 13 N CB 1.212 39.628 38.487 -0.118 0.000 1.167 13 N HN 0.491 nan 8.380 nan 0.000 0.476 14 D N 1.164 121.648 120.400 0.140 0.000 2.361 14 D HA 0.174 4.813 4.640 -0.003 0.000 0.239 14 D C -2.085 174.364 176.300 0.248 0.000 1.200 14 D CA -0.701 53.396 54.000 0.162 0.000 0.915 14 D CB -0.187 40.683 40.800 0.116 0.000 1.170 14 D HN 0.202 nan 8.370 nan 0.000 0.444 15 P HA 0.038 nan 4.420 nan 0.000 0.267 15 P C -0.554 177.037 177.300 0.484 0.000 1.205 15 P CA -0.142 63.144 63.100 0.310 0.000 0.765 15 P CB 0.606 32.410 31.700 0.173 0.000 0.828 16 V N 0.990 121.212 119.914 0.512 0.000 2.815 16 V HA 0.516 4.635 4.120 -0.003 0.000 0.314 16 V C -0.590 175.730 176.094 0.376 0.000 1.064 16 V CA -0.605 61.969 62.300 0.457 0.000 0.952 16 V CB 2.074 34.102 31.823 0.341 0.000 1.020 16 V HN 0.533 nan 8.190 nan 0.000 0.439 17 H N 4.297 123.343 119.070 -0.041 0.000 2.541 17 H HA 0.611 5.165 4.556 -0.003 0.000 0.316 17 H C -1.540 173.770 175.328 -0.031 0.000 1.043 17 H CA -0.144 55.661 56.048 -0.404 0.000 1.232 17 H CB 1.312 30.388 29.762 -1.143 0.000 1.406 17 H HN 0.950 nan 8.280 nan 0.000 0.469 18 Y N 0.903 120.993 120.300 -0.351 0.000 2.656 18 Y HA 0.220 4.769 4.550 -0.003 0.000 0.334 18 Y C -0.543 175.256 175.900 -0.168 0.000 1.179 18 Y CA -1.275 56.700 58.100 -0.208 0.000 1.050 18 Y CB 0.686 39.062 38.460 -0.140 0.000 1.308 18 Y HN 0.490 nan 8.280 nan 0.000 0.456 19 D N 1.724 122.096 120.400 -0.047 0.000 2.708 19 D HA -0.115 4.523 4.640 -0.003 0.000 0.236 19 D C 1.259 177.451 176.300 -0.180 0.000 1.146 19 D CA 2.425 56.373 54.000 -0.086 0.000 0.662 19 D CB -1.341 39.408 40.800 -0.085 0.000 1.059 19 D HN 1.749 nan 8.370 nan 0.000 0.428 20 G N -1.797 106.878 108.800 -0.208 0.000 2.175 20 G HA2 -0.019 3.939 3.960 -0.003 0.000 0.265 20 G HA3 -0.019 3.939 3.960 -0.003 0.000 0.265 20 G C 0.402 175.084 174.900 -0.364 0.000 0.979 20 G CA 0.871 45.854 45.100 -0.195 0.000 0.663 20 G HN 1.406 nan 8.290 nan 0.000 0.533 21 A N -1.548 120.876 122.820 -0.660 0.000 2.566 21 A HA 0.727 5.045 4.320 -0.003 0.000 0.292 21 A C -0.743 176.354 177.584 -0.813 0.000 1.112 21 A CA -0.706 50.941 52.037 -0.649 0.000 0.707 21 A CB 0.902 19.528 19.000 -0.625 0.000 1.302 21 A HN 0.645 nan 8.150 nan 0.000 0.409 22 W N 1.104 122.151 121.300 -0.422 0.000 2.316 22 W HA 0.494 5.153 4.660 -0.003 0.000 0.321 22 W C 0.313 176.557 176.519 -0.458 0.000 1.203 22 W CA 0.531 57.746 57.345 -0.217 0.000 1.214 22 W CB 0.749 30.165 29.460 -0.072 0.000 1.169 22 W HN 0.529 nan 8.180 nan 0.000 0.561 23 H N 2.040 121.122 119.070 0.020 0.000 2.466 23 H HA 0.500 5.054 4.556 -0.003 0.000 0.338 23 H C -0.866 174.262 175.328 -0.335 0.000 1.091 23 H CA -0.855 55.088 56.048 -0.174 0.000 1.207 23 H CB 1.759 31.358 29.762 -0.271 0.000 1.466 23 H HN 0.032 nan 8.280 nan 0.000 0.493 24 V N 4.532 124.258 119.914 -0.314 0.000 2.444 24 V HA 0.096 4.215 4.120 -0.003 0.000 0.294 24 V C -0.578 175.360 176.094 -0.260 0.000 1.022 24 V CA -0.335 61.828 62.300 -0.229 0.000 0.850 24 V CB 1.030 32.766 31.823 -0.145 0.000 0.992 24 V HN 0.807 nan 8.190 nan 0.000 0.426 25 Y N 1.805 122.157 120.300 0.087 0.000 2.638 25 Y HA 0.332 4.881 4.550 -0.003 0.000 0.275 25 Y C 1.289 177.241 175.900 0.086 0.000 1.122 25 Y CA -0.460 57.680 58.100 0.066 0.000 1.266 25 Y CB 0.565 39.016 38.460 -0.014 0.000 1.317 25 Y HN 0.344 nan 8.280 nan 0.000 0.501 26 K N 0.997 121.544 120.400 0.246 0.000 2.326 26 K HA -0.035 4.283 4.320 -0.003 0.000 0.275 26 K C 0.261 176.964 176.600 0.172 0.000 1.018 26 K CA -0.088 56.324 56.287 0.209 0.000 0.962 26 K CB 0.624 33.231 32.500 0.177 0.000 0.953 26 K HN 0.199 nan 8.250 nan 0.000 0.475 27 Y N 2.487 122.809 120.300 0.036 0.000 2.128 27 Y HA -0.339 4.209 4.550 -0.003 0.000 0.284 27 Y C 2.315 178.088 175.900 -0.212 0.000 1.154 27 Y CA 2.330 60.351 58.100 -0.131 0.000 1.149 27 Y CB 0.040 38.309 38.460 -0.319 0.000 0.976 27 Y HN 0.752 nan 8.280 nan 0.000 0.505 28 S N -0.567 115.227 115.700 0.156 0.000 2.419 28 S HA -0.186 4.282 4.470 -0.003 0.000 0.233 28 S C 1.456 176.093 174.600 0.062 0.000 1.016 28 S CA 1.404 59.679 58.200 0.126 0.000 0.974 28 S CB -0.370 62.980 63.200 0.250 0.000 0.786 28 S HN 0.516 nan 8.310 nan 0.000 0.492 29 D N 1.476 121.904 120.400 0.048 0.000 2.137 29 D HA 0.060 4.698 4.640 -0.003 0.000 0.202 29 D C 2.189 178.465 176.300 -0.040 0.000 0.970 29 D CA 0.708 54.721 54.000 0.021 0.000 0.837 29 D CB -0.505 40.304 40.800 0.014 0.000 0.981 29 D HN 0.295 nan 8.370 nan 0.000 0.475 30 V N 1.368 121.230 119.914 -0.086 0.000 2.287 30 V HA -0.273 3.846 4.120 -0.003 0.000 0.248 30 V C 2.503 178.484 176.094 -0.189 0.000 1.053 30 V CA 1.764 63.972 62.300 -0.154 0.000 1.027 30 V CB -0.432 31.299 31.823 -0.153 0.000 0.646 30 V HN 0.154 nan 8.190 nan 0.000 0.447 31 K N -0.853 119.408 120.400 -0.233 0.000 2.057 31 K HA -0.257 4.061 4.320 -0.003 0.000 0.207 31 K C 2.349 178.912 176.600 -0.062 0.000 1.049 31 K CA 1.774 57.946 56.287 -0.192 0.000 0.931 31 K CB -0.373 31.983 32.500 -0.239 0.000 0.714 31 K HN 0.678 nan 8.250 nan 0.000 0.440 32 H N 0.082 119.100 119.070 -0.085 0.000 2.290 32 H HA -0.127 4.428 4.556 -0.003 0.000 0.298 32 H C 1.930 177.237 175.328 -0.036 0.000 1.087 32 H CA 2.005 58.038 56.048 -0.024 0.000 1.291 32 H CB -0.047 29.712 29.762 -0.005 0.000 1.369 32 H HN 0.057 nan 8.280 nan 0.000 0.492 33 V N 1.565 121.333 119.914 -0.244 0.000 2.233 33 V HA -0.290 3.828 4.120 -0.003 0.000 0.247 33 V C 3.085 179.043 176.094 -0.226 0.000 1.050 33 V CA 1.926 63.918 62.300 -0.513 0.000 1.010 33 V CB -0.677 30.723 31.823 -0.705 0.000 0.637 33 V HN 0.351 nan 8.190 nan 0.000 0.444 34 L N -1.089 120.033 121.223 -0.168 0.000 2.131 34 L HA -0.177 4.162 4.340 -0.003 0.000 0.210 34 L C 2.471 179.322 176.870 -0.033 0.000 1.092 34 L CA 1.174 55.968 54.840 -0.077 0.000 0.759 34 L CB -0.497 41.515 42.059 -0.077 0.000 0.903 34 L HN 0.313 nan 8.230 nan 0.000 0.435 35 M N -0.878 118.689 119.600 -0.054 0.000 2.562 35 M HA -0.032 4.447 4.480 -0.003 0.000 0.257 35 M C 0.459 176.744 176.300 -0.025 0.000 1.099 35 M CA 0.988 56.271 55.300 -0.028 0.000 1.099 35 M CB -0.610 31.980 32.600 -0.018 0.000 1.427 35 M HN 0.231 nan 8.290 nan 0.000 0.489 36 N N 2.026 120.709 118.700 -0.028 0.000 3.170 36 N HA 0.033 4.772 4.740 -0.003 0.000 0.305 36 N C 0.436 175.988 175.510 0.071 0.000 1.499 36 N CA -0.017 53.030 53.050 -0.005 0.000 1.110 36 N CB 0.434 38.865 38.487 -0.092 0.000 1.390 36 N HN 0.381 nan 8.380 nan 0.000 0.508 37 D N 0.659 121.085 120.400 0.043 0.000 2.158 37 D HA -0.226 4.412 4.640 -0.003 0.000 0.197 37 D C 0.936 177.248 176.300 0.021 0.000 0.995 37 D CA 1.258 55.290 54.000 0.053 0.000 0.846 37 D CB 0.163 40.971 40.800 0.012 0.000 0.941 37 D HN 0.293 nan 8.370 nan 0.000 0.456 38 K N -0.004 120.385 120.400 -0.019 0.000 2.288 38 K HA 0.058 4.376 4.320 -0.003 0.000 0.201 38 K C 2.350 178.882 176.600 -0.114 0.000 1.048 38 K CA 0.529 56.789 56.287 -0.046 0.000 0.956 38 K CB 0.237 32.712 32.500 -0.041 0.000 0.746 38 K HN 0.295 nan 8.250 nan 0.000 0.461 39 I N -0.470 119.977 120.570 -0.204 0.000 2.494 39 I HA -0.057 4.112 4.170 -0.003 0.000 0.250 39 I C 0.146 175.876 176.117 -0.646 0.000 1.112 39 I CA 0.477 61.489 61.300 -0.479 0.000 1.438 39 I CB 0.299 37.898 38.000 -0.669 0.000 1.111 39 I HN -0.089 nan 8.210 nan 0.000 0.431 40 F N 0.942 120.864 119.950 -0.046 0.000 2.325 40 F HA 0.338 4.863 4.527 -0.003 0.000 0.369 40 F C 0.664 176.467 175.800 0.005 0.000 1.095 40 F CA -0.619 57.362 58.000 -0.032 0.000 1.082 40 F CB 1.068 40.020 39.000 -0.080 0.000 1.289 40 F HN -0.209 nan 8.300 nan 0.000 0.462 41 S N 1.269 117.073 115.700 0.174 0.000 2.624 41 S HA 0.232 4.700 4.470 -0.003 0.000 0.263 41 S C 1.090 175.810 174.600 0.200 0.000 1.287 41 S CA -0.435 57.860 58.200 0.157 0.000 0.990 41 S CB 1.126 64.408 63.200 0.136 0.000 0.950 41 S HN 0.566 nan 8.310 nan 0.000 0.561 42 S N 1.781 117.569 115.700 0.148 0.000 2.556 42 S HA 0.195 4.663 4.470 -0.003 0.000 0.216 42 S C -0.011 174.675 174.600 0.142 0.000 0.970 42 S CA -0.485 57.776 58.200 0.101 0.000 0.912 42 S CB -0.363 62.784 63.200 -0.088 0.000 0.790 42 S HN 0.823 nan 8.310 nan 0.000 0.504 43 N N 1.226 119.994 118.700 0.114 0.000 2.262 43 N HA 0.429 5.167 4.740 -0.003 0.000 0.295 43 N C -3.289 172.055 175.510 -0.277 0.000 1.161 43 N CA -1.692 51.331 53.050 -0.044 0.000 0.767 43 N CB 0.739 39.182 38.487 -0.072 0.000 1.499 43 N HN -0.149 nan 8.380 nan 0.000 0.476 44 P HA 0.048 nan 4.420 nan 0.000 0.302 44 P C 0.820 177.853 177.300 -0.446 0.000 1.301 44 P CA 0.274 62.765 63.100 -1.015 0.000 0.770 44 P CB 0.133 31.383 31.700 -0.749 0.000 1.458 45 G N -2.266 106.334 108.800 -0.334 0.000 2.986 45 G HA2 -0.010 3.948 3.960 -0.003 0.000 0.213 45 G HA3 -0.010 3.948 3.960 -0.003 0.000 0.213 45 G C 0.956 175.777 174.900 -0.132 0.000 1.156 45 G CA 0.283 45.283 45.100 -0.167 0.000 0.763 45 G HN 0.537 nan 8.290 nan 0.000 0.547 46 N N -1.031 117.574 118.700 -0.158 0.000 2.480 46 N HA 0.119 4.858 4.740 -0.003 0.000 0.273 46 N C -1.024 174.429 175.510 -0.096 0.000 1.573 46 N CA -0.213 52.777 53.050 -0.100 0.000 1.577 46 N CB 0.537 38.987 38.487 -0.062 0.000 0.834 46 N HN -0.022 nan 8.380 nan 0.000 1.208 47 R N 0.496 120.963 120.500 -0.055 0.000 2.502 47 R HA 0.377 4.716 4.340 -0.003 0.000 0.298 47 R C -1.040 175.302 176.300 0.070 0.000 1.018 47 R CA -0.252 55.837 56.100 -0.020 0.000 0.899 47 R CB 0.696 30.985 30.300 -0.018 0.000 1.181 47 R HN 0.597 nan 8.270 nan 0.000 0.444 48 Y N 1.523 121.768 120.300 -0.092 0.000 2.506 48 Y HA 0.231 4.780 4.550 -0.003 0.000 0.290 48 Y C -0.129 175.756 175.900 -0.025 0.000 1.003 48 Y CA 0.522 58.605 58.100 -0.028 0.000 1.082 48 Y CB 0.517 38.995 38.460 0.031 0.000 1.399 48 Y HN 0.648 nan 8.280 nan 0.000 0.586 54 I N -0.245 120.244 120.570 -0.134 0.000 3.206 54 I HA 0.894 5.062 4.170 -0.003 0.000 0.313 54 I C 0.681 176.675 176.117 -0.204 0.000 1.103 54 I CA -0.290 60.930 61.300 -0.134 0.000 0.985 54 I CB 1.514 39.460 38.000 -0.090 0.000 1.240 54 I HN 1.149 nan 8.210 nan 0.000 0.464 55 S N 1.766 117.354 115.700 -0.185 0.000 3.525 55 S HA -0.312 4.156 4.470 -0.003 0.000 0.629 55 S C 0.673 175.084 174.600 -0.315 0.000 2.621 55 S CA 1.651 59.694 58.200 -0.261 0.000 3.752 55 S CB -1.492 61.523 63.200 -0.308 0.000 0.260 55 S HN 1.274 nan 8.310 nan 0.000 1.214 56 F N 0.759 120.533 119.950 -0.293 0.000 2.748 56 F HA 0.408 4.934 4.527 -0.003 0.000 0.299 56 F C 2.132 177.974 175.800 0.070 0.000 1.154 56 F CA 0.826 58.704 58.000 -0.203 0.000 1.446 56 F CB -0.512 38.371 39.000 -0.196 0.000 1.112 56 F HN 0.424 nan 8.300 nan 0.000 0.584 57 I N 1.511 121.956 120.570 -0.207 0.000 2.454 57 I HA -0.214 3.954 4.170 -0.003 0.000 0.254 57 I C 1.826 177.908 176.117 -0.059 0.000 1.156 57 I CA 1.801 63.063 61.300 -0.063 0.000 1.433 57 I CB -0.156 37.719 38.000 -0.208 0.000 1.082 57 I HN 0.427 nan 8.210 nan 0.000 0.432 58 T N -2.223 112.302 114.554 -0.048 0.000 3.186 58 T HA 0.340 4.689 4.350 -0.003 0.000 0.257 58 T C 0.349 175.064 174.700 0.025 0.000 1.029 58 T CA -0.360 61.714 62.100 -0.044 0.000 0.916 58 T CB -0.196 68.623 68.868 -0.082 0.000 1.041 58 T HN 0.044 nan 8.240 nan 0.000 0.562 59 M N 1.859 121.543 119.600 0.140 0.000 2.472 59 M HA 0.476 4.954 4.480 -0.003 0.000 0.331 59 M C -0.716 175.723 176.300 0.231 0.000 1.170 59 M CA -0.848 54.550 55.300 0.163 0.000 1.009 59 M CB 1.513 34.213 32.600 0.166 0.000 1.672 59 M HN -0.008 nan 8.290 nan 0.000 0.453 60 D N 0.823 121.315 120.400 0.153 0.000 2.387 60 D HA 0.104 4.742 4.640 -0.003 0.000 0.251 60 D C 0.718 177.083 176.300 0.107 0.000 1.141 60 D CA -0.135 53.934 54.000 0.114 0.000 0.987 60 D CB 0.631 41.477 40.800 0.077 0.000 1.116 60 D HN 0.556 nan 8.370 nan 0.000 0.491 61 N N 0.941 119.661 118.700 0.033 0.000 2.069 61 N HA -0.150 4.588 4.740 -0.003 0.000 0.196 61 N C -1.214 174.366 175.510 0.117 0.000 1.024 61 N CA 1.896 54.953 53.050 0.012 0.000 0.869 61 N CB -0.676 37.802 38.487 -0.015 0.000 1.035 61 N HN 0.306 nan 8.380 nan 0.000 0.434 62 P HA -0.087 nan 4.420 nan 0.000 0.211 62 P C 1.198 178.587 177.300 0.147 0.000 1.191 62 P CA 1.234 64.397 63.100 0.104 0.000 0.909 62 P CB -0.303 31.441 31.700 0.073 0.000 0.770 63 E N -0.756 119.545 120.200 0.169 0.000 2.187 63 E HA -0.300 4.048 4.350 -0.003 0.000 0.199 63 E C 2.175 178.991 176.600 0.360 0.000 1.004 63 E CA 1.311 57.863 56.400 0.254 0.000 0.813 63 E CB -0.476 29.367 29.700 0.240 0.000 0.736 63 E HN 0.400 nan 8.360 nan 0.000 0.468 64 H N -0.016 119.160 119.070 0.177 0.000 2.389 64 H HA -0.032 4.522 4.556 -0.003 0.000 0.299 64 H C 2.119 177.501 175.328 0.090 0.000 1.081 64 H CA 1.801 57.947 56.048 0.163 0.000 1.345 64 H CB 0.087 29.909 29.762 0.099 0.000 1.393 64 H HN -0.017 nan 8.280 nan 0.000 0.520 65 K N 0.464 120.894 120.400 0.050 0.000 2.103 65 K HA -0.130 4.189 4.320 -0.003 0.000 0.204 65 K C 1.933 178.477 176.600 -0.093 0.000 1.052 65 K CA 1.389 57.632 56.287 -0.073 0.000 0.945 65 K CB 0.084 32.613 32.500 0.048 0.000 0.722 65 K HN 0.494 nan 8.250 nan 0.000 0.443 66 E N -0.173 120.025 120.200 -0.004 0.000 2.070 66 E HA -0.212 4.136 4.350 -0.003 0.000 0.197 66 E C 1.921 178.457 176.600 -0.107 0.000 1.004 66 E CA 1.659 58.030 56.400 -0.048 0.000 0.805 66 E CB -0.220 29.460 29.700 -0.034 0.000 0.744 66 E HN 0.256 nan 8.360 nan 0.000 0.451 67 F N 0.733 120.621 119.950 -0.103 0.000 2.075 67 F HA -0.128 4.398 4.527 -0.002 0.000 0.297 67 F C 2.678 178.262 175.800 -0.361 0.000 1.113 67 F CA 1.317 59.268 58.000 -0.082 0.000 1.218 67 F CB -0.234 38.776 39.000 0.017 0.000 0.984 67 F HN -0.122 nan 8.300 nan 0.000 0.472 68 R N 0.507 120.621 120.500 -0.644 0.000 2.127 68 R HA -0.175 4.163 4.340 -0.003 0.000 0.238 68 R C 1.650 177.794 176.300 -0.259 0.000 1.134 68 R CA 1.848 57.443 56.100 -0.842 0.000 0.975 68 R CB -0.418 29.324 30.300 -0.930 0.000 0.865 68 R HN 0.190 nan 8.270 nan 0.000 0.447 69 D N 0.569 120.875 120.400 -0.157 0.000 2.178 69 D HA -0.152 4.486 4.640 -0.003 0.000 0.201 69 D C 1.830 178.140 176.300 0.018 0.000 0.980 69 D CA 1.080 55.048 54.000 -0.055 0.000 0.842 69 D CB -0.147 40.619 40.800 -0.057 0.000 0.948 69 D HN 0.350 nan 8.370 nan 0.000 0.472 70 I N 0.799 121.386 120.570 0.027 0.000 2.248 70 I HA -0.297 3.872 4.170 -0.003 0.000 0.248 70 I C 2.196 178.423 176.117 0.185 0.000 1.107 70 I CA 1.643 62.975 61.300 0.052 0.000 1.373 70 I CB -0.141 37.825 38.000 -0.056 0.000 1.055 70 I HN 0.043 nan 8.210 nan 0.000 0.418 71 S N -0.397 115.479 115.700 0.293 0.000 2.520 71 S HA 0.328 4.796 4.470 -0.003 0.000 0.219 71 S C 2.017 176.918 174.600 0.501 0.000 1.028 71 S CA 0.171 58.667 58.200 0.493 0.000 0.921 71 S CB 0.155 63.770 63.200 0.691 0.000 0.844 71 S HN 0.284 nan 8.310 nan 0.000 0.495 72 A N 3.675 126.667 122.820 0.285 0.000 1.894 72 A HA -0.079 4.239 4.320 -0.003 0.000 0.220 72 A C 0.016 177.674 177.584 0.123 0.000 1.237 72 A CA 2.298 54.453 52.037 0.197 0.000 0.660 72 A CB -2.181 16.851 19.000 0.052 0.000 0.835 72 A HN 0.542 nan 8.150 nan 0.000 0.461 73 P HA -0.160 nan 4.420 nan 0.000 0.217 73 P C 0.655 177.744 177.300 -0.353 0.000 1.148 73 P CA 1.328 64.259 63.100 -0.282 0.000 0.828 73 P CB -0.247 31.132 31.700 -0.535 0.000 0.783 74 Y N -3.397 116.917 120.300 0.023 0.000 2.546 74 Y HA 0.118 4.666 4.550 -0.004 0.000 0.287 74 Y C 1.615 177.345 175.900 -0.284 0.000 1.158 74 Y CA 0.365 58.395 58.100 -0.117 0.000 1.307 74 Y CB -0.834 37.530 38.460 -0.161 0.000 1.036 74 Y HN -0.085 nan 8.280 nan 0.000 0.532 75 F N -0.523 119.529 119.950 0.169 0.000 2.695 75 F HA 0.198 4.724 4.527 -0.002 0.000 0.303 75 F C 0.607 176.452 175.800 0.075 0.000 1.091 75 F CA -0.435 57.643 58.000 0.131 0.000 1.300 75 F CB 0.098 39.173 39.000 0.126 0.000 1.071 75 F HN -0.187 nan 8.300 nan 0.000 0.578 76 L N 2.097 123.411 121.223 0.152 0.000 2.514 76 L HA -0.033 4.306 4.340 -0.003 0.000 0.280 76 L C -1.217 175.708 176.870 0.091 0.000 1.223 76 L CA -1.223 53.671 54.840 0.089 0.000 0.864 76 L CB 0.016 42.089 42.059 0.024 0.000 1.118 76 L HN -0.119 nan 8.230 nan 0.000 0.494 77 P HA -0.149 nan 4.420 nan 0.000 0.221 77 P C 1.588 178.930 177.300 0.070 0.000 1.145 77 P CA 0.908 64.060 63.100 0.087 0.000 0.795 77 P CB 0.297 32.041 31.700 0.072 0.000 0.775 78 S N -0.839 114.888 115.700 0.045 0.000 2.345 78 S HA -0.116 4.352 4.470 -0.003 0.000 0.220 78 S C 1.825 176.436 174.600 0.019 0.000 1.031 78 S CA 1.173 59.387 58.200 0.023 0.000 0.996 78 S CB -0.414 62.787 63.200 0.001 0.000 0.882 78 S HN 0.015 nan 8.310 nan 0.000 0.445 79 K N 1.028 121.440 120.400 0.021 0.000 2.062 79 K HA 0.072 4.390 4.320 -0.003 0.000 0.205 79 K C 2.046 178.692 176.600 0.076 0.000 1.051 79 K CA 0.531 56.830 56.287 0.020 0.000 0.941 79 K CB -0.760 31.749 32.500 0.016 0.000 0.719 79 K HN 0.329 nan 8.250 nan 0.000 0.440 80 I N 2.535 123.189 120.570 0.139 0.000 2.145 80 I HA -0.331 3.837 4.170 -0.003 0.000 0.244 80 I C 2.088 178.349 176.117 0.240 0.000 1.075 80 I CA 1.400 62.851 61.300 0.251 0.000 1.332 80 I CB -1.384 36.741 38.000 0.208 0.000 1.033 80 I HN 0.250 nan 8.210 nan 0.000 0.410 81 N N 1.218 119.995 118.700 0.129 0.000 2.258 81 N HA -0.216 4.522 4.740 -0.003 0.000 0.187 81 N C 1.255 176.785 175.510 0.033 0.000 1.012 81 N CA 1.422 54.526 53.050 0.090 0.000 0.870 81 N CB -0.161 38.361 38.487 0.059 0.000 0.977 81 N HN 0.343 nan 8.380 nan 0.000 0.434 82 D N -0.975 119.387 120.400 -0.064 0.000 2.311 82 D HA -0.182 4.457 4.640 -0.003 0.000 0.212 82 D C 0.642 176.771 176.300 -0.286 0.000 0.972 82 D CA 0.901 54.772 54.000 -0.214 0.000 0.887 82 D CB -0.227 40.358 40.800 -0.358 0.000 0.915 82 D HN 0.575 nan 8.370 nan 0.000 0.497 83 Y N 0.575 120.918 120.300 0.071 0.000 2.466 83 Y HA 0.076 4.624 4.550 -0.003 0.000 0.272 83 Y C 2.213 178.213 175.900 0.166 0.000 1.169 83 Y CA -0.172 58.008 58.100 0.133 0.000 1.285 83 Y CB 0.217 38.762 38.460 0.142 0.000 1.078 83 Y HN -0.178 nan 8.280 nan 0.000 0.523 84 K N 0.929 121.451 120.400 0.202 0.000 2.009 84 K HA -0.235 4.083 4.320 -0.003 0.000 0.210 84 K C 0.874 177.561 176.600 0.145 0.000 1.049 84 K CA 2.431 58.814 56.287 0.160 0.000 0.929 84 K CB -0.097 32.466 32.500 0.105 0.000 0.714 84 K HN 0.241 nan 8.250 nan 0.000 0.440 85 D N -0.038 120.441 120.400 0.131 0.000 2.117 85 D HA -0.147 4.491 4.640 -0.003 0.000 0.197 85 D C 1.571 177.959 176.300 0.148 0.000 0.987 85 D CA 0.885 54.952 54.000 0.112 0.000 0.829 85 D CB -0.317 40.535 40.800 0.088 0.000 0.961 85 D HN 0.235 nan 8.370 nan 0.000 0.460 86 F N 1.050 121.053 119.950 0.089 0.000 2.126 86 F HA -0.137 4.389 4.527 -0.002 0.000 0.299 86 F C 1.905 177.763 175.800 0.097 0.000 1.096 86 F CA 1.193 59.257 58.000 0.106 0.000 1.255 86 F CB -0.173 38.929 39.000 0.170 0.000 0.997 86 F HN -0.089 nan 8.300 nan 0.000 0.479 87 I N -0.045 120.556 120.570 0.052 0.000 2.286 87 I HA -0.225 3.943 4.170 -0.003 0.000 0.245 87 I C 2.311 178.381 176.117 -0.078 0.000 1.104 87 I CA 1.333 62.602 61.300 -0.053 0.000 1.397 87 I CB -0.597 37.463 38.000 0.100 0.000 1.072 87 I HN 0.123 nan 8.210 nan 0.000 0.417 88 E N 0.748 120.942 120.200 -0.011 0.000 2.038 88 E HA -0.309 4.039 4.350 -0.003 0.000 0.195 88 E C 2.120 178.691 176.600 -0.049 0.000 1.000 88 E CA 1.738 58.135 56.400 -0.006 0.000 0.803 88 E CB -0.116 29.598 29.700 0.022 0.000 0.750 88 E HN 0.437 nan 8.360 nan 0.000 0.448 89 E N -0.042 120.111 120.200 -0.079 0.000 2.049 89 E HA -0.233 4.115 4.350 -0.003 0.000 0.198 89 E C 1.950 178.449 176.600 -0.168 0.000 1.007 89 E CA 2.012 58.351 56.400 -0.101 0.000 0.809 89 E CB -0.027 29.623 29.700 -0.084 0.000 0.749 89 E HN 0.168 nan 8.360 nan 0.000 0.450 90 T N 0.088 114.441 114.554 -0.335 0.000 2.708 90 T HA -0.186 4.162 4.350 -0.003 0.000 0.266 90 T C 2.041 176.647 174.700 -0.156 0.000 1.037 90 T CA 1.519 63.423 62.100 -0.327 0.000 1.146 90 T CB -0.476 68.071 68.868 -0.536 0.000 0.865 90 T HN 0.193 nan 8.240 nan 0.000 0.435 91 S N 1.314 116.953 115.700 -0.101 0.000 2.382 91 S HA -0.169 4.300 4.470 -0.003 0.000 0.228 91 S C 2.085 176.748 174.600 0.105 0.000 1.027 91 S CA 1.522 59.749 58.200 0.045 0.000 0.991 91 S CB -0.626 62.636 63.200 0.103 0.000 0.823 91 S HN 0.566 nan 8.310 nan 0.000 0.469 92 N N 0.329 119.039 118.700 0.017 0.000 2.142 92 N HA -0.140 4.598 4.740 -0.003 0.000 0.186 92 N C 1.098 176.603 175.510 -0.010 0.000 1.023 92 N CA 1.545 54.596 53.050 0.001 0.000 0.852 92 N CB -0.379 38.102 38.487 -0.010 0.000 0.998 92 N HN 0.336 nan 8.380 nan 0.000 0.424 93 D N 0.987 121.374 120.400 -0.021 0.000 2.133 93 D HA -0.129 4.509 4.640 -0.003 0.000 0.195 93 D C 2.016 178.314 176.300 -0.003 0.000 0.997 93 D CA 0.861 54.849 54.000 -0.020 0.000 0.840 93 D CB -0.192 40.586 40.800 -0.035 0.000 0.947 93 D HN 0.354 nan 8.370 nan 0.000 0.452 94 L N -0.380 120.859 121.223 0.027 0.000 2.270 94 L HA 0.016 4.354 4.340 -0.003 0.000 0.210 94 L C 2.151 179.095 176.870 0.123 0.000 1.104 94 L CA 0.106 54.994 54.840 0.081 0.000 0.804 94 L CB 0.042 42.151 42.059 0.083 0.000 0.937 94 L HN -0.024 nan 8.230 nan 0.000 0.450 95 I N -0.136 120.472 120.570 0.062 0.000 2.761 95 I HA -0.151 4.017 4.170 -0.003 0.000 0.261 95 I C 2.306 178.147 176.117 -0.459 0.000 1.198 95 I CA 1.110 62.248 61.300 -0.271 0.000 1.482 95 I CB -0.230 37.541 38.000 -0.381 0.000 1.100 95 I HN 0.061 nan 8.210 nan 0.000 0.445 96 K N 1.256 121.532 120.400 -0.207 0.000 2.144 96 K HA -0.190 4.129 4.320 -0.003 0.000 0.209 96 K C -0.043 176.520 176.600 -0.061 0.000 1.047 96 K CA 1.743 57.963 56.287 -0.110 0.000 0.927 96 K CB -0.214 32.267 32.500 -0.033 0.000 0.716 96 K HN 0.516 nan 8.250 nan 0.000 0.454 97 N N -0.913 117.737 118.700 -0.084 0.000 2.620 97 N HA 0.047 4.785 4.740 -0.003 0.000 0.277 97 N C -0.104 175.405 175.510 -0.002 0.000 1.726 97 N CA -0.131 52.917 53.050 -0.004 0.000 0.840 97 N CB -0.473 38.021 38.487 0.011 0.000 1.379 97 N HN 0.049 nan 8.380 nan 0.000 0.506 98 I N -0.311 120.239 120.570 -0.034 0.000 3.939 98 I HA 0.161 4.329 4.170 -0.003 0.000 0.313 98 I C -0.710 175.474 176.117 0.112 0.000 1.274 98 I CA -0.130 61.179 61.300 0.016 0.000 1.301 98 I CB 0.375 38.350 38.000 -0.041 0.000 1.105 98 I HN 0.013 nan 8.210 nan 0.000 0.427 99 D N 2.574 123.081 120.400 0.179 0.000 2.703 99 D HA -0.127 4.511 4.640 -0.003 0.000 0.225 99 D C 0.778 177.177 176.300 0.164 0.000 1.119 99 D CA 0.891 55.045 54.000 0.257 0.000 0.845 99 D CB 0.144 41.082 40.800 0.230 0.000 1.182 99 D HN 0.225 nan 8.370 nan 0.000 0.493 100 N N -0.056 118.741 118.700 0.160 0.000 2.972 100 N HA -0.192 4.546 4.740 -0.003 0.000 0.225 100 N C -0.489 175.129 175.510 0.180 0.000 0.883 100 N CA 1.106 54.239 53.050 0.138 0.000 1.010 100 N CB -0.425 38.126 38.487 0.105 0.000 1.052 100 N HN 0.463 nan 8.380 nan 0.000 0.598 101 K N 0.658 121.142 120.400 0.140 0.000 2.210 101 K HA 0.248 4.567 4.320 -0.003 0.000 0.236 101 K C -0.218 176.350 176.600 -0.052 0.000 1.016 101 K CA -0.687 55.668 56.287 0.115 0.000 0.913 101 K CB 0.617 33.154 32.500 0.062 0.000 1.141 101 K HN -0.070 nan 8.250 nan 0.000 0.462 102 D N 1.603 121.876 120.400 -0.213 0.000 2.346 102 D HA 0.013 4.651 4.640 -0.003 0.000 0.260 102 D C 0.902 177.004 176.300 -0.331 0.000 1.252 102 D CA -0.028 53.586 54.000 -0.643 0.000 0.895 102 D CB 0.429 40.916 40.800 -0.523 0.000 1.097 102 D HN 0.341 nan 8.370 nan 0.000 0.489 103 I N 4.602 124.964 120.570 -0.347 0.000 2.493 103 I HA -0.211 3.957 4.170 -0.003 0.000 0.254 103 I C 1.870 177.945 176.117 -0.070 0.000 1.160 103 I CA 0.408 61.616 61.300 -0.154 0.000 1.445 103 I CB -0.574 37.305 38.000 -0.202 0.000 1.086 103 I HN 0.555 nan 8.210 nan 0.000 0.433 104 I N 1.162 121.643 120.570 -0.149 0.000 2.141 104 I HA -0.220 3.948 4.170 -0.003 0.000 0.236 104 I C 2.794 178.879 176.117 -0.054 0.000 1.071 104 I CA 1.884 63.139 61.300 -0.075 0.000 1.345 104 I CB -1.407 36.545 38.000 -0.081 0.000 1.066 104 I HN 0.269 nan 8.210 nan 0.000 0.406 105 S N 0.263 115.914 115.700 -0.081 0.000 2.453 105 S HA -0.074 4.395 4.470 -0.003 0.000 0.231 105 S C 1.500 176.082 174.600 -0.030 0.000 1.005 105 S CA 0.799 58.968 58.200 -0.051 0.000 0.949 105 S CB -0.149 63.023 63.200 -0.048 0.000 0.774 105 S HN 0.402 nan 8.310 nan 0.000 0.510 106 E N -0.855 119.336 120.200 -0.015 0.000 2.460 106 E HA 0.232 4.581 4.350 -0.003 0.000 0.200 106 E C 0.766 177.412 176.600 0.076 0.000 1.011 106 E CA 0.295 56.707 56.400 0.019 0.000 0.912 106 E CB 0.098 29.810 29.700 0.021 0.000 0.953 106 E HN 0.783 nan 8.360 nan 0.000 0.494 107 Y N -0.169 120.097 120.300 -0.057 0.000 3.012 107 Y HA 0.361 4.910 4.550 -0.003 0.000 0.236 107 Y C 2.046 177.926 175.900 -0.033 0.000 1.017 107 Y CA 0.895 58.967 58.100 -0.046 0.000 1.364 107 Y CB -0.243 38.188 38.460 -0.047 0.000 1.491 107 Y HN -0.091 nan 8.280 nan 0.000 0.435 108 A N -0.206 122.654 122.820 0.068 0.000 1.969 108 A HA -0.036 4.283 4.320 -0.003 0.000 0.218 108 A C 1.970 179.511 177.584 -0.072 0.000 1.169 108 A CA 1.925 53.962 52.037 -0.001 0.000 0.635 108 A CB -1.061 17.996 19.000 0.095 0.000 0.810 108 A HN 0.335 nan 8.150 nan 0.000 0.445 109 V N -0.071 119.807 119.914 -0.060 0.000 2.591 109 V HA -0.148 3.971 4.120 -0.003 0.000 0.249 109 V C 2.535 178.585 176.094 -0.074 0.000 1.053 109 V CA 1.712 63.977 62.300 -0.058 0.000 1.068 109 V CB -0.646 31.148 31.823 -0.048 0.000 0.689 109 V HN 0.502 nan 8.190 nan 0.000 0.462 110 R N -0.671 119.766 120.500 -0.106 0.000 2.161 110 R HA 0.018 4.356 4.340 -0.003 0.000 0.213 110 R C 2.122 178.352 176.300 -0.117 0.000 1.055 110 R CA 0.797 56.843 56.100 -0.090 0.000 0.996 110 R CB -0.308 29.944 30.300 -0.080 0.000 0.901 110 R HN 0.397 nan 8.270 nan 0.000 0.456 111 L N 2.532 123.619 121.223 -0.227 0.000 1.973 111 L HA -0.034 4.304 4.340 -0.003 0.000 0.208 111 L C -0.976 175.840 176.870 -0.089 0.000 1.073 111 L CA 1.825 56.516 54.840 -0.248 0.000 0.746 111 L CB -1.020 40.761 42.059 -0.464 0.000 0.891 111 L HN -0.019 nan 8.230 nan 0.000 0.433 112 P HA -0.170 nan 4.420 nan 0.000 0.218 112 P C 2.013 179.357 177.300 0.074 0.000 1.148 112 P CA 1.545 64.660 63.100 0.026 0.000 0.822 112 P CB -0.129 31.586 31.700 0.024 0.000 0.784 113 V N 0.281 120.234 119.914 0.064 0.000 2.548 113 V HA -0.123 3.995 4.120 -0.003 0.000 0.249 113 V C 2.257 178.484 176.094 0.221 0.000 1.055 113 V CA 1.634 64.018 62.300 0.141 0.000 1.065 113 V CB -1.112 30.757 31.823 0.077 0.000 0.681 113 V HN 0.051 nan 8.190 nan 0.000 0.462 114 N N 0.240 119.030 118.700 0.150 0.000 2.171 114 N HA -0.091 4.648 4.740 -0.003 0.000 0.184 114 N C 1.703 177.382 175.510 0.281 0.000 1.021 114 N CA 1.678 54.846 53.050 0.198 0.000 0.854 114 N CB -0.075 38.479 38.487 0.112 0.000 0.994 114 N HN 0.359 nan 8.380 nan 0.000 0.426 115 I N 1.619 122.327 120.570 0.230 0.000 2.252 115 I HA -0.140 4.029 4.170 -0.003 0.000 0.245 115 I C 2.355 178.536 176.117 0.107 0.000 1.102 115 I CA 0.562 62.023 61.300 0.268 0.000 1.385 115 I CB -1.016 37.080 38.000 0.160 0.000 1.064 115 I HN 0.110 nan 8.210 nan 0.000 0.414 116 I N 1.103 121.749 120.570 0.126 0.000 2.315 116 I HA -0.249 3.919 4.170 -0.003 0.000 0.248 116 I C 2.699 178.843 176.117 0.046 0.000 1.117 116 I CA 1.664 63.035 61.300 0.118 0.000 1.404 116 I CB -0.454 37.669 38.000 0.204 0.000 1.071 116 I HN 0.308 nan 8.210 nan 0.000 0.419 117 S N 0.606 116.334 115.700 0.047 0.000 2.399 117 S HA -0.251 4.217 4.470 -0.003 0.000 0.231 117 S C 2.022 176.452 174.600 -0.284 0.000 1.022 117 S CA 1.452 59.466 58.200 -0.310 0.000 0.983 117 S CB -0.275 62.711 63.200 -0.357 0.000 0.803 117 S HN 0.361 nan 8.310 nan 0.000 0.480 118 K N 1.545 121.824 120.400 -0.201 0.000 2.025 118 K HA 0.144 4.462 4.320 -0.003 0.000 0.207 118 K C 1.961 178.367 176.600 -0.323 0.000 1.049 118 K CA 1.551 57.631 56.287 -0.345 0.000 0.933 118 K CB -0.640 31.467 32.500 -0.654 0.000 0.714 118 K HN 0.482 nan 8.250 nan 0.000 0.438 119 I N 0.817 121.156 120.570 -0.384 0.000 2.208 119 I HA -0.286 3.882 4.170 -0.003 0.000 0.245 119 I C 2.084 178.075 176.117 -0.211 0.000 1.097 119 I CA 1.183 62.249 61.300 -0.389 0.000 1.363 119 I CB -0.239 37.491 38.000 -0.450 0.000 1.051 119 I HN 0.164 nan 8.210 nan 0.000 0.413 120 L N 0.315 121.431 121.223 -0.178 0.000 2.083 120 L HA -0.114 4.224 4.340 -0.003 0.000 0.209 120 L C 1.670 178.388 176.870 -0.253 0.000 1.083 120 L CA 1.271 56.011 54.840 -0.167 0.000 0.752 120 L CB -0.734 41.228 42.059 -0.161 0.000 0.899 120 L HN 0.563 nan 8.230 nan 0.000 0.433 121 G N -0.413 108.207 108.800 -0.300 0.000 2.131 121 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.201 121 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.201 121 G C 0.145 174.842 174.900 -0.338 0.000 1.000 121 G CA -0.606 44.297 45.100 -0.328 0.000 0.680 121 G HN 0.081 nan 8.290 nan 0.000 0.514 122 I N 1.427 121.759 120.570 -0.397 0.000 2.587 122 I HA 0.162 4.330 4.170 -0.003 0.000 0.284 122 I C -1.385 174.562 176.117 -0.283 0.000 1.134 122 I CA -1.952 59.102 61.300 -0.411 0.000 1.410 122 I CB 0.032 37.619 38.000 -0.689 0.000 1.392 122 I HN -0.065 nan 8.210 nan 0.000 0.545 123 P HA 0.019 nan 4.420 nan 0.000 0.266 123 P C 0.489 177.725 177.300 -0.107 0.000 1.193 123 P CA -0.024 62.986 63.100 -0.151 0.000 0.770 123 P CB 0.698 32.323 31.700 -0.125 0.000 0.836 124 D N 0.898 121.252 120.400 -0.076 0.000 2.160 124 D HA -0.193 4.446 4.640 -0.003 0.000 0.189 124 D C 1.716 178.006 176.300 -0.016 0.000 1.003 124 D CA 2.281 56.261 54.000 -0.032 0.000 0.846 124 D CB -0.755 40.033 40.800 -0.020 0.000 0.949 124 D HN 0.417 nan 8.370 nan 0.000 0.446 125 S N -0.565 115.120 115.700 -0.025 0.000 2.584 125 S HA -0.106 4.362 4.470 -0.003 0.000 0.240 125 S C 0.875 175.471 174.600 -0.008 0.000 0.975 125 S CA 0.809 59.002 58.200 -0.013 0.000 0.949 125 S CB 0.098 63.286 63.200 -0.020 0.000 0.761 125 S HN 0.098 nan 8.310 nan 0.000 0.536 126 D N -0.295 120.097 120.400 -0.015 0.000 2.469 126 D HA 0.306 4.944 4.640 -0.003 0.000 0.213 126 D C 1.212 177.552 176.300 0.066 0.000 1.135 126 D CA -0.073 53.928 54.000 0.001 0.000 0.834 126 D CB 0.112 40.885 40.800 -0.045 0.000 1.009 126 D HN 0.211 nan 8.370 nan 0.000 0.507 127 M N 1.244 120.882 119.600 0.063 0.000 2.080 127 M HA -0.040 4.438 4.480 -0.003 0.000 0.260 127 M C -1.118 175.285 176.300 0.172 0.000 1.068 127 M CA 1.504 56.880 55.300 0.127 0.000 1.109 127 M CB -1.318 31.334 32.600 0.087 0.000 1.342 127 M HN -0.094 nan 8.290 nan 0.000 0.405 128 P HA -0.145 nan 4.420 nan 0.000 0.215 128 P C 1.772 179.153 177.300 0.136 0.000 1.153 128 P CA 1.098 64.266 63.100 0.113 0.000 0.853 128 P CB -0.265 31.484 31.700 0.081 0.000 0.788 129 L N -1.697 119.605 121.223 0.132 0.000 2.072 129 L HA -0.027 4.311 4.340 -0.003 0.000 0.205 129 L C 2.271 179.265 176.870 0.206 0.000 1.079 129 L CA 1.496 56.415 54.840 0.131 0.000 0.752 129 L CB -1.394 40.700 42.059 0.058 0.000 0.906 129 L HN -0.178 nan 8.230 nan 0.000 0.436 130 F N 0.613 120.618 119.950 0.092 0.000 2.161 130 F HA -0.261 4.265 4.527 -0.002 0.000 0.300 130 F C 2.234 178.178 175.800 0.240 0.000 1.089 130 F CA 2.009 60.114 58.000 0.175 0.000 1.282 130 F CB -0.168 38.897 39.000 0.107 0.000 1.010 130 F HN 0.055 nan 8.300 nan 0.000 0.485 131 K N -0.270 120.229 120.400 0.166 0.000 2.097 131 K HA -0.131 4.187 4.320 -0.003 0.000 0.205 131 K C 1.906 178.517 176.600 0.018 0.000 1.050 131 K CA 1.327 57.640 56.287 0.042 0.000 0.938 131 K CB -0.459 32.106 32.500 0.108 0.000 0.718 131 K HN 0.238 nan 8.250 nan 0.000 0.442 132 L N 0.048 121.335 121.223 0.108 0.000 1.994 132 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 132 L C 2.064 179.109 176.870 0.292 0.000 1.071 132 L CA 1.653 56.591 54.840 0.163 0.000 0.745 132 L CB -0.526 41.673 42.059 0.233 0.000 0.892 132 L HN 0.303 nan 8.230 nan 0.000 0.431 133 W N -0.292 121.051 121.300 0.071 0.000 2.333 133 W HA -0.286 4.373 4.660 -0.003 0.000 0.316 133 W C 3.025 179.527 176.519 -0.029 0.000 1.215 133 W CA 2.419 59.796 57.345 0.053 0.000 1.278 133 W CB -0.878 28.541 29.460 -0.070 0.000 1.154 133 W HN 0.302 nan 8.180 nan 0.000 0.486 134 S N 0.143 115.711 115.700 -0.220 0.000 2.372 134 S HA -0.291 4.177 4.470 -0.003 0.000 0.227 134 S C 1.708 176.145 174.600 -0.271 0.000 1.044 134 S CA 2.226 60.158 58.200 -0.446 0.000 1.050 134 S CB -0.827 62.045 63.200 -0.547 0.000 0.901 134 S HN 0.311 nan 8.310 nan 0.000 0.447 135 D N -0.201 120.097 120.400 -0.169 0.000 2.104 135 D HA -0.093 4.546 4.640 -0.003 0.000 0.194 135 D C 1.734 177.931 176.300 -0.172 0.000 0.994 135 D CA 1.491 55.385 54.000 -0.176 0.000 0.830 135 D CB -0.599 40.075 40.800 -0.209 0.000 0.959 135 D HN 0.627 nan 8.370 nan 0.000 0.452 136 Y N -0.000 120.258 120.300 -0.070 0.000 2.207 136 Y HA -0.155 4.393 4.550 -0.003 0.000 0.287 136 Y C 2.371 178.210 175.900 -0.102 0.000 1.156 136 Y CA 0.477 58.578 58.100 0.001 0.000 1.182 136 Y CB 0.066 38.665 38.460 0.231 0.000 0.979 136 Y HN 0.054 nan 8.280 nan 0.000 0.521 137 I N -0.178 120.328 120.570 -0.107 0.000 2.731 137 I HA -0.130 4.038 4.170 -0.003 0.000 0.260 137 I C 2.154 178.145 176.117 -0.210 0.000 1.138 137 I CA 0.943 62.096 61.300 -0.244 0.000 1.461 137 I CB -0.628 36.939 38.000 -0.722 0.000 1.128 137 I HN 0.295 nan 8.210 nan 0.000 0.438 138 I N -1.512 118.935 120.570 -0.205 0.000 3.111 138 I HA 0.178 4.346 4.170 -0.003 0.000 0.272 138 I C 1.450 177.492 176.117 -0.125 0.000 1.268 138 I CA 1.108 62.316 61.300 -0.155 0.000 1.467 138 I CB -0.302 37.614 38.000 -0.140 0.000 1.087 138 I HN 0.302 nan 8.210 nan 0.000 0.467 139 G N 1.839 110.568 108.800 -0.119 0.000 2.176 139 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.232 139 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.232 139 G C 0.690 175.528 174.900 -0.104 0.000 0.986 139 G CA 0.360 45.397 45.100 -0.106 0.000 0.643 139 G HN 0.423 nan 8.290 nan 0.000 0.522 140 N N 0.469 119.099 118.700 -0.115 0.000 2.443 140 N HA 0.005 4.744 4.740 -0.003 0.000 0.184 140 N C 0.797 176.218 175.510 -0.148 0.000 1.037 140 N CA 1.233 54.213 53.050 -0.116 0.000 0.896 140 N CB -0.045 38.373 38.487 -0.116 0.000 0.959 140 N HN 0.600 nan 8.380 nan 0.000 0.442 141 K N -0.158 120.121 120.400 -0.201 0.000 2.477 141 K HA 0.372 4.690 4.320 -0.003 0.000 0.255 141 K C -0.992 175.525 176.600 -0.139 0.000 0.952 141 K CA -0.738 55.379 56.287 -0.284 0.000 0.826 141 K CB 2.577 34.656 32.500 -0.702 0.000 1.331 141 K HN 0.061 nan 8.250 nan 0.000 0.437 142 R N 1.600 122.078 120.500 -0.037 0.000 2.522 142 R HA 0.515 4.854 4.340 -0.003 0.000 0.273 142 R C -1.645 174.762 176.300 0.177 0.000 1.133 142 R CA -0.760 55.406 56.100 0.111 0.000 0.969 142 R CB 1.575 31.879 30.300 0.007 0.000 1.235 142 R HN 0.512 nan 8.270 nan 0.000 0.433 143 D N 0.654 121.236 120.400 0.304 0.000 2.713 143 D HA 0.142 4.781 4.640 -0.003 0.000 0.306 143 D C 0.242 176.674 176.300 0.218 0.000 1.299 143 D CA -0.659 53.504 54.000 0.272 0.000 0.823 143 D CB 1.525 42.572 40.800 0.411 0.000 1.353 143 D HN 0.586 nan 8.370 nan 0.000 0.447 144 E N -0.226 120.071 120.200 0.161 0.000 2.051 144 E HA -0.119 4.229 4.350 -0.003 0.000 0.192 144 E C 1.075 177.756 176.600 0.136 0.000 0.991 144 E CA 0.563 57.037 56.400 0.124 0.000 0.799 144 E CB 0.012 29.760 29.700 0.081 0.000 0.748 144 E HN 0.294 nan 8.360 nan 0.000 0.449 145 N N 0.201 118.995 118.700 0.157 0.000 2.586 145 N HA -0.178 4.560 4.740 -0.003 0.000 0.191 145 N C 1.521 176.988 175.510 -0.073 0.000 1.085 145 N CA 0.318 53.449 53.050 0.133 0.000 0.921 145 N CB -0.101 38.536 38.487 0.250 0.000 0.954 145 N HN 0.107 nan 8.380 nan 0.000 0.448 146 F N 2.410 122.194 119.950 -0.276 0.000 2.026 146 F HA -0.228 4.298 4.527 -0.003 0.000 0.296 146 F C 2.275 177.907 175.800 -0.280 0.000 1.133 146 F CA 1.594 59.234 58.000 -0.601 0.000 1.188 146 F CB -0.922 37.902 39.000 -0.294 0.000 0.968 146 F HN 0.033 nan 8.300 nan 0.000 0.476 147 N N -0.826 117.761 118.700 -0.188 0.000 2.069 147 N HA -0.356 4.382 4.740 -0.003 0.000 0.196 147 N C 2.136 177.519 175.510 -0.211 0.000 1.024 147 N CA 2.061 54.986 53.050 -0.208 0.000 0.869 147 N CB -0.706 37.807 38.487 0.043 0.000 1.035 147 N HN 0.523 nan 8.380 nan 0.000 0.434 148 Y N 1.546 121.723 120.300 -0.205 0.000 2.128 148 Y HA -0.158 4.390 4.550 -0.003 0.000 0.284 148 Y C 2.407 178.192 175.900 -0.193 0.000 1.154 148 Y CA 1.391 59.399 58.100 -0.153 0.000 1.149 148 Y CB -0.584 37.825 38.460 -0.085 0.000 0.976 148 Y HN -0.113 nan 8.280 nan 0.000 0.505 149 V N 0.993 120.723 119.914 -0.305 0.000 2.379 149 V HA -0.280 3.839 4.120 -0.003 0.000 0.245 149 V C 2.364 178.273 176.094 -0.307 0.000 1.044 149 V CA 2.069 64.182 62.300 -0.311 0.000 1.036 149 V CB -0.805 30.918 31.823 -0.166 0.000 0.664 149 V HN 0.553 nan 8.190 nan 0.000 0.453 150 N N 0.311 118.764 118.700 -0.411 0.000 2.205 150 N HA -0.208 4.530 4.740 -0.003 0.000 0.186 150 N C 1.617 176.949 175.510 -0.297 0.000 1.015 150 N CA 1.795 54.681 53.050 -0.273 0.000 0.862 150 N CB -0.086 38.044 38.487 -0.594 0.000 0.986 150 N HN 0.632 nan 8.380 nan 0.000 0.429 151 N N -0.041 118.464 118.700 -0.326 0.000 2.250 151 N HA -0.029 4.709 4.740 -0.003 0.000 0.181 151 N C 1.898 177.230 175.510 -0.297 0.000 1.017 151 N CA 0.298 53.194 53.050 -0.257 0.000 0.866 151 N CB 0.119 38.485 38.487 -0.202 0.000 0.985 151 N HN 0.171 nan 8.380 nan 0.000 0.429 152 R N 0.329 120.583 120.500 -0.410 0.000 2.066 152 R HA -0.058 4.281 4.340 -0.003 0.000 0.232 152 R C 2.083 178.185 176.300 -0.331 0.000 1.131 152 R CA 1.245 57.113 56.100 -0.387 0.000 0.955 152 R CB -0.099 29.898 30.300 -0.505 0.000 0.851 152 R HN 0.156 nan 8.270 nan 0.000 0.432 153 M N -0.023 119.325 119.600 -0.419 0.000 2.175 153 M HA -0.102 4.376 4.480 -0.003 0.000 0.264 153 M C 1.845 177.828 176.300 -0.529 0.000 1.063 153 M CA 1.480 56.443 55.300 -0.562 0.000 1.119 153 M CB -0.027 31.903 32.600 -1.117 0.000 1.377 153 M HN -0.035 nan 8.290 nan 0.000 0.415 154 V N -1.019 118.626 119.914 -0.448 0.000 2.358 154 V HA -0.228 3.891 4.120 -0.003 0.000 0.246 154 V C 2.480 178.472 176.094 -0.170 0.000 1.047 154 V CA 1.895 64.032 62.300 -0.271 0.000 1.035 154 V CB -0.889 30.838 31.823 -0.161 0.000 0.658 154 V HN 0.637 nan 8.190 nan 0.000 0.452 155 S N -0.307 115.289 115.700 -0.172 0.000 2.359 155 S HA -0.270 4.199 4.470 -0.003 0.000 0.222 155 S C 2.263 176.796 174.600 -0.113 0.000 1.038 155 S CA 1.645 59.771 58.200 -0.124 0.000 1.051 155 S CB -0.264 62.858 63.200 -0.129 0.000 0.944 155 S HN 0.414 nan 8.310 nan 0.000 0.433 156 R N 0.832 121.243 120.500 -0.149 0.000 2.091 156 R HA 0.020 4.358 4.340 -0.003 0.000 0.238 156 R C 2.375 178.603 176.300 -0.120 0.000 1.136 156 R CA 1.140 57.163 56.100 -0.129 0.000 0.959 156 R CB -1.441 28.774 30.300 -0.142 0.000 0.856 156 R HN 0.495 nan 8.270 nan 0.000 0.437 157 L N 0.492 121.629 121.223 -0.143 0.000 2.043 157 L HA -0.225 4.113 4.340 -0.003 0.000 0.212 157 L C 2.421 179.342 176.870 0.085 0.000 1.075 157 L CA 1.312 56.102 54.840 -0.084 0.000 0.752 157 L CB -0.458 41.569 42.059 -0.053 0.000 0.891 157 L HN 0.173 nan 8.230 nan 0.000 0.432 158 L N -1.070 120.206 121.223 0.087 0.000 2.093 158 L HA -0.180 4.159 4.340 -0.003 0.000 0.208 158 L C 2.567 179.489 176.870 0.086 0.000 1.085 158 L CA 0.739 55.658 54.840 0.132 0.000 0.755 158 L CB -0.428 41.655 42.059 0.040 0.000 0.904 158 L HN 0.198 nan 8.230 nan 0.000 0.435 159 E N 0.519 120.725 120.200 0.011 0.000 2.077 159 E HA -0.160 4.188 4.350 -0.003 0.000 0.193 159 E C 2.134 178.717 176.600 -0.028 0.000 0.989 159 E CA 1.214 57.606 56.400 -0.014 0.000 0.800 159 E CB -0.211 29.464 29.700 -0.041 0.000 0.746 159 E HN 0.411 nan 8.360 nan 0.000 0.452 160 I N -0.458 120.066 120.570 -0.076 0.000 2.202 160 I HA -0.230 3.938 4.170 -0.003 0.000 0.242 160 I C 1.887 177.918 176.117 -0.144 0.000 1.091 160 I CA 0.795 62.001 61.300 -0.157 0.000 1.368 160 I CB -0.298 37.539 38.000 -0.272 0.000 1.058 160 I HN 0.032 nan 8.210 nan 0.000 0.410 161 F N 1.090 120.997 119.950 -0.073 0.000 2.225 161 F HA -0.278 4.247 4.527 -0.003 0.000 0.302 161 F C 2.347 178.112 175.800 -0.058 0.000 1.068 161 F CA 1.484 59.446 58.000 -0.063 0.000 1.327 161 F CB -0.219 38.751 39.000 -0.050 0.000 1.043 161 F HN -0.012 nan 8.300 nan 0.000 0.506 162 K N -0.622 119.842 120.400 0.106 0.000 2.354 162 K HA 0.053 4.371 4.320 -0.003 0.000 0.194 162 K C 1.447 178.051 176.600 0.006 0.000 1.045 162 K CA 0.529 56.846 56.287 0.051 0.000 1.026 162 K CB 0.256 32.778 32.500 0.036 0.000 0.866 162 K HN 0.240 nan 8.250 nan 0.000 0.530 163 S N 1.355 117.042 115.700 -0.021 0.000 2.305 163 S HA 0.074 4.542 4.470 -0.003 0.000 0.239 163 S C -0.168 174.402 174.600 -0.050 0.000 1.259 163 S CA -0.235 57.939 58.200 -0.042 0.000 0.998 163 S CB 0.218 63.380 63.200 -0.064 0.000 0.967 163 S HN 0.182 nan 8.310 nan 0.000 0.469 164 D N -2.352 118.005 120.400 -0.072 0.000 2.717 164 D HA 0.719 5.358 4.640 -0.003 0.000 0.223 164 D C -0.838 175.394 176.300 -0.114 0.000 1.240 164 D CA -0.568 53.383 54.000 -0.082 0.000 0.801 164 D CB 1.245 42.014 40.800 -0.052 0.000 1.556 164 D HN 0.406 nan 8.370 nan 0.000 0.462 165 S N -1.223 114.390 115.700 -0.144 0.000 3.144 165 S HA 0.342 4.811 4.470 -0.003 0.000 0.325 165 S C 0.224 174.736 174.600 -0.146 0.000 1.161 165 S CA -0.624 57.463 58.200 -0.188 0.000 0.920 165 S CB 0.724 63.745 63.200 -0.298 0.000 1.340 165 S HN 0.745 nan 8.310 nan 0.000 0.681 166 H N -0.306 118.694 119.070 -0.116 0.000 2.654 166 H HA 0.309 4.863 4.556 -0.003 0.000 0.264 166 H C 0.924 176.145 175.328 -0.179 0.000 0.954 166 H CA 0.296 56.269 56.048 -0.124 0.000 1.199 166 H CB -0.432 29.276 29.762 -0.090 0.000 1.446 166 H HN 0.470 nan 8.280 nan 0.000 0.516 167 G N 1.449 110.096 108.800 -0.255 0.000 2.647 167 G HA2 0.078 4.036 3.960 -0.003 0.000 0.271 167 G HA3 0.078 4.036 3.960 -0.003 0.000 0.271 167 G C 1.105 175.856 174.900 -0.249 0.000 1.300 167 G CA -0.273 44.701 45.100 -0.210 0.000 0.997 167 G HN 0.110 nan 8.290 nan 0.000 0.533 168 I N -0.039 120.400 120.570 -0.218 0.000 2.226 168 I HA -0.126 4.042 4.170 -0.003 0.000 0.245 168 I C 2.840 178.864 176.117 -0.155 0.000 1.100 168 I CA 0.842 62.033 61.300 -0.182 0.000 1.374 168 I CB -1.114 36.873 38.000 -0.021 0.000 1.057 168 I HN 0.432 nan 8.210 nan 0.000 0.413 169 I N 1.115 121.564 120.570 -0.202 0.000 2.145 169 I HA -0.388 3.780 4.170 -0.003 0.000 0.244 169 I C 2.330 178.327 176.117 -0.200 0.000 1.075 169 I CA 2.121 63.229 61.300 -0.320 0.000 1.332 169 I CB -0.568 37.086 38.000 -0.577 0.000 1.033 169 I HN 0.308 nan 8.210 nan 0.000 0.410 170 N N 0.192 118.774 118.700 -0.197 0.000 2.289 170 N HA -0.140 4.598 4.740 -0.003 0.000 0.184 170 N C 1.613 177.073 175.510 -0.084 0.000 1.016 170 N CA 0.977 53.955 53.050 -0.120 0.000 0.872 170 N CB 0.099 38.505 38.487 -0.135 0.000 0.973 170 N HN 0.106 nan 8.380 nan 0.000 0.433 171 V N 0.309 120.137 119.914 -0.143 0.000 2.488 171 V HA -0.068 4.051 4.120 -0.003 0.000 0.246 171 V C 2.082 178.129 176.094 -0.079 0.000 1.046 171 V CA 0.999 63.209 62.300 -0.150 0.000 1.053 171 V CB -0.359 31.270 31.823 -0.324 0.000 0.679 171 V HN 0.360 nan 8.190 nan 0.000 0.458 172 L N 0.008 121.206 121.223 -0.043 0.000 2.217 172 L HA -0.075 4.264 4.340 -0.003 0.000 0.211 172 L C 2.638 179.545 176.870 0.061 0.000 1.107 172 L CA 1.176 56.011 54.840 -0.010 0.000 0.783 172 L CB -0.624 41.495 42.059 0.101 0.000 0.919 172 L HN 0.359 nan 8.230 nan 0.000 0.442 173 A N 0.143 123.052 122.820 0.149 0.000 1.898 173 A HA -0.079 4.239 4.320 -0.003 0.000 0.216 173 A C 2.158 179.754 177.584 0.020 0.000 1.181 173 A CA 1.602 53.715 52.037 0.126 0.000 0.620 173 A CB -0.934 18.181 19.000 0.191 0.000 0.819 173 A HN 0.406 nan 8.150 nan 0.000 0.442 174 G N -0.206 108.595 108.800 0.003 0.000 3.233 174 G HA2 0.327 4.285 3.960 -0.003 0.000 0.227 174 G HA3 0.327 4.285 3.960 -0.003 0.000 0.227 174 G C 0.583 175.467 174.900 -0.026 0.000 1.175 174 G CA 0.707 45.799 45.100 -0.013 0.000 0.781 174 G HN 0.717 nan 8.290 nan 0.000 0.542 175 S N -0.198 115.477 115.700 -0.042 0.000 2.617 175 S HA 0.776 5.244 4.470 -0.003 0.000 0.283 175 S C -0.052 174.500 174.600 -0.080 0.000 1.189 175 S CA 0.137 58.300 58.200 -0.063 0.000 1.036 175 S CB 2.180 65.324 63.200 -0.093 0.000 1.014 175 S HN 0.638 nan 8.310 nan 0.000 0.522 176 S N 2.145 117.792 115.700 -0.089 0.000 2.720 176 S HA 0.809 5.277 4.470 -0.003 0.000 0.287 176 S C -1.647 172.870 174.600 -0.138 0.000 1.168 176 S CA -0.844 57.291 58.200 -0.109 0.000 0.832 176 S CB 1.537 64.692 63.200 -0.076 0.000 1.166 176 S HN 0.843 nan 8.310 nan 0.000 0.493 177 L N 1.852 122.978 121.223 -0.163 0.000 2.562 177 L HA 0.548 4.886 4.340 -0.003 0.000 0.266 177 L C -0.933 175.874 176.870 -0.106 0.000 0.949 177 L CA 0.003 54.757 54.840 -0.145 0.000 0.879 177 L CB 1.356 43.294 42.059 -0.202 0.000 1.278 177 L HN 1.186 nan 8.230 nan 0.000 0.404 178 K N 4.175 124.536 120.400 -0.065 0.000 5.934 178 K HA -0.251 4.068 4.320 -0.003 0.000 0.500 178 K C 0.234 176.814 176.600 -0.032 0.000 1.231 178 K CA 1.006 57.270 56.287 -0.039 0.000 1.388 178 K CB -0.554 31.930 32.500 -0.027 0.000 1.841 178 K HN 0.930 nan 8.250 nan 0.000 0.357 179 N N 1.043 119.726 118.700 -0.027 0.000 2.725 179 N HA -0.230 4.508 4.740 -0.003 0.000 0.251 179 N C -1.081 174.417 175.510 -0.020 0.000 1.031 179 N CA 1.986 55.025 53.050 -0.019 0.000 0.720 179 N CB -0.305 38.176 38.487 -0.010 0.000 0.930 179 N HN 0.682 nan 8.380 nan 0.000 0.543 180 R N 0.014 120.495 120.500 -0.033 0.000 3.971 180 R HA 0.043 4.381 4.340 -0.003 0.000 0.243 180 R C -1.166 175.103 176.300 -0.052 0.000 1.054 180 R CA -0.703 55.378 56.100 -0.032 0.000 1.243 180 R CB 0.632 30.920 30.300 -0.021 0.000 1.244 180 R HN 0.117 nan 8.270 nan 0.000 0.547 181 K N 2.811 123.185 120.400 -0.043 0.000 2.295 181 K HA 0.163 4.481 4.320 -0.003 0.000 0.270 181 K C -0.006 176.561 176.600 -0.056 0.000 1.011 181 K CA -0.535 55.720 56.287 -0.053 0.000 0.953 181 K CB 0.491 32.966 32.500 -0.042 0.000 0.956 181 K HN 0.225 nan 8.250 nan 0.000 0.477 182 L N 2.017 123.195 121.223 -0.074 0.000 2.410 182 L HA 0.030 4.369 4.340 -0.003 0.000 0.273 182 L C 0.736 177.586 176.870 -0.033 0.000 1.152 182 L CA 0.810 55.619 54.840 -0.051 0.000 0.855 182 L CB 0.834 42.854 42.059 -0.066 0.000 1.129 182 L HN 0.588 nan 8.230 nan 0.000 0.463 183 T N 3.143 117.707 114.554 0.016 0.000 2.855 183 T HA -0.033 4.315 4.350 -0.003 0.000 0.314 183 T C 1.229 175.908 174.700 -0.036 0.000 1.077 183 T CA -0.172 61.932 62.100 0.006 0.000 1.095 183 T CB 0.517 69.416 68.868 0.052 0.000 0.987 183 T HN 0.605 nan 8.240 nan 0.000 0.546 184 M N 1.800 121.358 119.600 -0.070 0.000 2.349 184 M HA 0.050 4.528 4.480 -0.003 0.000 0.266 184 M C 1.632 177.899 176.300 -0.056 0.000 1.076 184 M CA 1.331 56.549 55.300 -0.136 0.000 1.126 184 M CB -0.667 31.851 32.600 -0.137 0.000 1.392 184 M HN 0.662 nan 8.290 nan 0.000 0.440 185 D N -0.379 120.026 120.400 0.008 0.000 2.224 185 D HA -0.132 4.507 4.640 -0.003 0.000 0.205 185 D C 1.647 178.009 176.300 0.104 0.000 0.965 185 D CA 1.196 55.228 54.000 0.054 0.000 0.852 185 D CB 0.157 40.989 40.800 0.052 0.000 0.947 185 D HN 0.564 nan 8.370 nan 0.000 0.494 186 E N -0.377 119.900 120.200 0.128 0.000 2.112 186 E HA -0.056 4.292 4.350 -0.003 0.000 0.190 186 E C 1.981 178.750 176.600 0.283 0.000 0.979 186 E CA 0.564 57.110 56.400 0.244 0.000 0.814 186 E CB 0.189 30.096 29.700 0.344 0.000 0.762 186 E HN 0.191 nan 8.360 nan 0.000 0.460 187 K N 0.556 121.037 120.400 0.134 0.000 2.057 187 K HA -0.113 4.205 4.320 -0.003 0.000 0.207 187 K C 2.037 178.808 176.600 0.285 0.000 1.049 187 K CA 1.009 57.368 56.287 0.121 0.000 0.931 187 K CB -0.001 32.318 32.500 -0.301 0.000 0.714 187 K HN 0.079 nan 8.250 nan 0.000 0.440 188 I N 1.589 122.288 120.570 0.214 0.000 2.179 188 I HA -0.241 3.928 4.170 -0.003 0.000 0.242 188 I C 1.916 178.222 176.117 0.315 0.000 1.088 188 I CA 1.393 62.872 61.300 0.299 0.000 1.357 188 I CB -0.883 37.253 38.000 0.226 0.000 1.051 188 I HN 0.106 nan 8.210 nan 0.000 0.409 189 K N 0.304 120.851 120.400 0.245 0.000 2.097 189 K HA -0.199 4.119 4.320 -0.003 0.000 0.206 189 K C 2.131 178.855 176.600 0.207 0.000 1.049 189 K CA 1.255 57.653 56.287 0.185 0.000 0.933 189 K CB -0.935 31.631 32.500 0.110 0.000 0.717 189 K HN 0.372 nan 8.250 nan 0.000 0.442 190 Y N 1.267 121.682 120.300 0.192 0.000 2.097 190 Y HA -0.216 4.332 4.550 -0.002 0.000 0.282 190 Y C 2.244 178.276 175.900 0.220 0.000 1.152 190 Y CA 1.515 59.757 58.100 0.237 0.000 1.136 190 Y CB -0.154 38.513 38.460 0.345 0.000 0.975 190 Y HN -0.093 nan 8.280 nan 0.000 0.498 191 I N -0.389 120.492 120.570 0.519 0.000 2.179 191 I HA -0.405 3.763 4.170 -0.003 0.000 0.242 191 I C 2.423 178.740 176.117 0.334 0.000 1.088 191 I CA 1.659 63.216 61.300 0.429 0.000 1.357 191 I CB -0.356 37.898 38.000 0.424 0.000 1.051 191 I HN 0.338 nan 8.210 nan 0.000 0.409 192 M N -0.346 119.433 119.600 0.298 0.000 2.106 192 M HA -0.255 4.223 4.480 -0.003 0.000 0.259 192 M C 2.325 178.645 176.300 0.034 0.000 1.068 192 M CA 1.753 57.144 55.300 0.152 0.000 1.100 192 M CB -0.402 32.274 32.600 0.128 0.000 1.351 192 M HN 0.275 nan 8.290 nan 0.000 0.404 193 L N 0.564 121.781 121.223 -0.009 0.000 2.056 193 L HA -0.120 4.219 4.340 -0.003 0.000 0.207 193 L C 1.994 178.805 176.870 -0.098 0.000 1.078 193 L CA 1.726 56.480 54.840 -0.144 0.000 0.749 193 L CB -0.550 41.287 42.059 -0.370 0.000 0.901 193 L HN 0.250 nan 8.230 nan 0.000 0.433 194 L N -1.017 120.215 121.223 0.015 0.000 2.131 194 L HA -0.225 4.113 4.340 -0.003 0.000 0.210 194 L C 2.475 179.397 176.870 0.086 0.000 1.092 194 L CA 1.414 56.299 54.840 0.076 0.000 0.759 194 L CB -0.516 41.687 42.059 0.239 0.000 0.903 194 L HN 0.286 nan 8.230 nan 0.000 0.435 195 I N -0.498 120.131 120.570 0.099 0.000 2.333 195 I HA -0.221 3.947 4.170 -0.003 0.000 0.246 195 I C 2.303 178.413 176.117 -0.011 0.000 1.106 195 I CA 1.176 62.524 61.300 0.081 0.000 1.411 195 I CB 0.014 38.053 38.000 0.065 0.000 1.082 195 I HN 0.112 nan 8.210 nan 0.000 0.420 196 I N 0.349 120.888 120.570 -0.052 0.000 2.406 196 I HA -0.119 4.049 4.170 -0.003 0.000 0.249 196 I C 2.450 178.529 176.117 -0.064 0.000 1.122 196 I CA 1.353 62.603 61.300 -0.083 0.000 1.431 196 I CB -0.580 37.356 38.000 -0.106 0.000 1.087 196 I HN 0.213 nan 8.210 nan 0.000 0.424 197 G N -0.100 108.663 108.800 -0.061 0.000 2.572 197 G HA2 -0.033 3.926 3.960 -0.003 0.000 0.216 197 G HA3 -0.033 3.926 3.960 -0.003 0.000 0.216 197 G C 1.528 176.420 174.900 -0.013 0.000 1.133 197 G CA 0.668 45.736 45.100 -0.052 0.000 0.791 197 G HN 0.495 nan 8.290 nan 0.000 0.538 198 G N -0.217 108.586 108.800 0.005 0.000 2.833 198 G HA2 0.037 3.995 3.960 -0.003 0.000 0.210 198 G HA3 0.037 3.995 3.960 -0.003 0.000 0.210 198 G C 1.276 176.202 174.900 0.044 0.000 1.139 198 G CA 0.211 45.335 45.100 0.041 0.000 0.771 198 G HN 0.438 nan 8.290 nan 0.000 0.535 199 N N 0.422 119.134 118.700 0.018 0.000 2.131 199 N HA -0.047 4.691 4.740 -0.003 0.000 0.190 199 N C 1.976 177.485 175.510 -0.001 0.000 1.055 199 N CA 0.907 53.962 53.050 0.007 0.000 0.853 199 N CB -0.085 38.390 38.487 -0.021 0.000 1.035 199 N HN 0.298 nan 8.380 nan 0.000 0.440 200 E N 0.636 120.823 120.200 -0.021 0.000 2.118 200 E HA -0.218 4.130 4.350 -0.003 0.000 0.195 200 E C 1.781 178.379 176.600 -0.003 0.000 0.992 200 E CA 1.919 58.305 56.400 -0.023 0.000 0.804 200 E CB -0.018 29.655 29.700 -0.045 0.000 0.741 200 E HN 0.455 nan 8.360 nan 0.000 0.458 201 T N -1.940 112.618 114.554 0.006 0.000 2.708 201 T HA -0.131 4.217 4.350 -0.003 0.000 0.266 201 T C 2.031 176.764 174.700 0.055 0.000 1.037 201 T CA 1.762 63.878 62.100 0.026 0.000 1.146 201 T CB -0.885 68.010 68.868 0.046 0.000 0.865 201 T HN 0.051 nan 8.240 nan 0.000 0.435 202 T N 1.773 116.368 114.554 0.068 0.000 2.867 202 T HA -0.060 4.288 4.350 -0.003 0.000 0.268 202 T C 2.183 176.924 174.700 0.069 0.000 1.057 202 T CA 1.685 63.837 62.100 0.086 0.000 1.136 202 T CB -0.766 68.153 68.868 0.085 0.000 0.874 202 T HN 0.527 nan 8.240 nan 0.000 0.466 203 T N 2.302 116.881 114.554 0.043 0.000 2.812 203 T HA -0.053 4.295 4.350 -0.003 0.000 0.264 203 T C 2.043 176.780 174.700 0.061 0.000 1.042 203 T CA 0.776 62.898 62.100 0.037 0.000 1.140 203 T CB -0.267 68.606 68.868 0.009 0.000 0.870 203 T HN 0.291 nan 8.240 nan 0.000 0.445 204 N N 1.307 120.038 118.700 0.053 0.000 2.166 204 N HA -0.011 4.727 4.740 -0.003 0.000 0.186 204 N C 1.726 177.294 175.510 0.096 0.000 1.019 204 N CA 0.581 53.670 53.050 0.065 0.000 0.856 204 N CB -0.581 37.922 38.487 0.026 0.000 0.993 204 N HN 0.200 nan 8.380 nan 0.000 0.426 205 L N 1.266 122.545 121.223 0.092 0.000 2.046 205 L HA 0.003 4.342 4.340 -0.003 0.000 0.208 205 L C 1.947 178.907 176.870 0.150 0.000 1.077 205 L CA 1.204 56.114 54.840 0.117 0.000 0.747 205 L CB -0.527 41.597 42.059 0.109 0.000 0.896 205 L HN 0.084 nan 8.230 nan 0.000 0.432 206 I N -0.614 120.040 120.570 0.141 0.000 2.163 206 I HA -0.257 3.911 4.170 -0.003 0.000 0.243 206 I C 2.427 178.616 176.117 0.121 0.000 1.085 206 I CA 1.489 62.882 61.300 0.154 0.000 1.347 206 I CB -1.033 37.073 38.000 0.177 0.000 1.044 206 I HN 0.424 nan 8.210 nan 0.000 0.408 207 G N 0.503 109.365 108.800 0.103 0.000 2.422 207 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.218 207 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.218 207 G C 1.402 176.394 174.900 0.153 0.000 1.140 207 G CA 0.598 45.730 45.100 0.054 0.000 0.775 207 G HN 0.303 nan 8.290 nan 0.000 0.545 208 N N 0.502 119.331 118.700 0.215 0.000 2.270 208 N HA 0.001 4.739 4.740 -0.003 0.000 0.181 208 N C 2.258 177.939 175.510 0.285 0.000 1.016 208 N CA 0.685 53.886 53.050 0.250 0.000 0.870 208 N CB -0.290 38.338 38.487 0.235 0.000 0.979 208 N HN 0.329 nan 8.380 nan 0.000 0.431 209 M N -0.063 119.694 119.600 0.262 0.000 2.296 209 M HA -0.013 4.466 4.480 -0.003 0.000 0.265 209 M C 1.700 178.152 176.300 0.255 0.000 1.064 209 M CA 1.065 56.579 55.300 0.356 0.000 1.109 209 M CB -0.215 32.639 32.600 0.423 0.000 1.396 209 M HN 0.056 nan 8.290 nan 0.000 0.430 210 I N -0.349 120.289 120.570 0.114 0.000 2.353 210 I HA -0.225 3.944 4.170 -0.003 0.000 0.248 210 I C 2.699 178.825 176.117 0.015 0.000 1.119 210 I CA 0.953 62.250 61.300 -0.005 0.000 1.417 210 I CB -0.373 37.540 38.000 -0.145 0.000 1.078 210 I HN 0.270 nan 8.210 nan 0.000 0.421 211 R N 0.875 121.422 120.500 0.079 0.000 2.105 211 R HA -0.154 4.185 4.340 -0.003 0.000 0.239 211 R C 2.234 178.660 176.300 0.210 0.000 1.135 211 R CA 1.500 57.703 56.100 0.172 0.000 0.967 211 R CB -0.153 30.303 30.300 0.259 0.000 0.861 211 R HN 0.151 nan 8.270 nan 0.000 0.442 212 V N 1.424 121.466 119.914 0.214 0.000 2.295 212 V HA -0.279 3.839 4.120 -0.003 0.000 0.246 212 V C 2.428 178.515 176.094 -0.012 0.000 1.049 212 V CA 1.552 63.853 62.300 0.002 0.000 1.024 212 V CB -0.417 31.148 31.823 -0.429 0.000 0.648 212 V HN 0.309 nan 8.190 nan 0.000 0.447 213 I N 0.689 121.310 120.570 0.085 0.000 2.127 213 I HA -0.273 3.896 4.170 -0.003 0.000 0.241 213 I C 2.452 178.574 176.117 0.009 0.000 1.075 213 I CA 2.391 63.710 61.300 0.032 0.000 1.334 213 I CB -1.448 36.549 38.000 -0.006 0.000 1.040 213 I HN 0.462 nan 8.210 nan 0.000 0.405 214 D N 0.903 121.313 120.400 0.016 0.000 2.170 214 D HA -0.259 4.379 4.640 -0.003 0.000 0.193 214 D C 1.966 178.303 176.300 0.061 0.000 1.004 214 D CA 1.813 55.832 54.000 0.031 0.000 0.860 214 D CB 0.051 40.884 40.800 0.054 0.000 0.931 214 D HN 0.455 nan 8.370 nan 0.000 0.448 215 E N -1.185 119.060 120.200 0.076 0.000 2.385 215 E HA 0.087 4.435 4.350 -0.003 0.000 0.194 215 E C 0.015 176.633 176.600 0.030 0.000 1.013 215 E CA 0.206 56.654 56.400 0.081 0.000 0.866 215 E CB 0.285 30.072 29.700 0.145 0.000 0.832 215 E HN 0.266 nan 8.360 nan 0.000 0.500 216 N N 1.052 119.746 118.700 -0.011 0.000 2.733 216 N HA 0.094 4.832 4.740 -0.003 0.000 0.271 216 N C -2.299 173.205 175.510 -0.010 0.000 1.720 216 N CA -0.822 52.212 53.050 -0.027 0.000 0.803 216 N CB 1.378 39.801 38.487 -0.106 0.000 1.208 216 N HN 0.029 nan 8.380 nan 0.000 0.498 217 P HA -0.095 nan 4.420 nan 0.000 0.225 217 P C 0.252 177.556 177.300 0.006 0.000 1.148 217 P CA 1.195 64.297 63.100 0.003 0.000 0.779 217 P CB 0.165 31.869 31.700 0.006 0.000 0.780 218 D N -1.505 118.903 120.400 0.013 0.000 2.342 218 D HA 0.014 4.652 4.640 -0.003 0.000 0.221 218 D C 1.419 177.738 176.300 0.031 0.000 1.101 218 D CA -0.435 53.576 54.000 0.018 0.000 0.837 218 D CB -0.975 39.837 40.800 0.020 0.000 0.938 218 D HN 0.062 nan 8.370 nan 0.000 0.508 219 I N 0.242 120.835 120.570 0.038 0.000 3.001 219 I HA 0.021 4.190 4.170 -0.003 0.000 0.268 219 I C 1.628 177.781 176.117 0.060 0.000 1.267 219 I CA 0.575 61.925 61.300 0.083 0.000 1.472 219 I CB -0.051 38.018 38.000 0.117 0.000 1.089 219 I HN 0.024 nan 8.210 nan 0.000 0.468 220 I N 0.386 120.959 120.570 0.005 0.000 2.127 220 I HA -0.328 3.841 4.170 -0.003 0.000 0.241 220 I C 2.051 178.148 176.117 -0.033 0.000 1.075 220 I CA 1.559 62.832 61.300 -0.046 0.000 1.334 220 I CB -0.521 37.454 38.000 -0.042 0.000 1.040 220 I HN 0.218 nan 8.210 nan 0.000 0.405 221 D N 0.876 121.274 120.400 -0.003 0.000 2.116 221 D HA -0.209 4.429 4.640 -0.003 0.000 0.193 221 D C 1.773 178.087 176.300 0.025 0.000 0.998 221 D CA 1.494 55.499 54.000 0.007 0.000 0.836 221 D CB -0.464 40.345 40.800 0.015 0.000 0.951 221 D HN 0.337 nan 8.370 nan 0.000 0.449 222 D N 0.373 120.805 120.400 0.053 0.000 2.144 222 D HA -0.077 4.561 4.640 -0.003 0.000 0.199 222 D C 2.026 178.386 176.300 0.101 0.000 0.984 222 D CA 1.088 55.140 54.000 0.086 0.000 0.834 222 D CB -0.307 40.566 40.800 0.122 0.000 0.955 222 D HN 0.145 nan 8.370 nan 0.000 0.465 223 A N 0.759 123.625 122.820 0.077 0.000 1.908 223 A HA -0.135 4.183 4.320 -0.003 0.000 0.218 223 A C 2.363 179.924 177.584 -0.039 0.000 1.181 223 A CA 0.915 52.945 52.037 -0.011 0.000 0.627 223 A CB -0.780 17.958 19.000 -0.435 0.000 0.818 223 A HN 0.214 nan 8.150 nan 0.000 0.445 224 L N -1.216 119.982 121.223 -0.042 0.000 2.141 224 L HA -0.144 4.194 4.340 -0.003 0.000 0.209 224 L C 2.377 179.255 176.870 0.014 0.000 1.094 224 L CA 1.470 56.296 54.840 -0.024 0.000 0.763 224 L CB -0.236 41.809 42.059 -0.024 0.000 0.908 224 L HN 0.339 nan 8.230 nan 0.000 0.437 225 K N -0.641 119.778 120.400 0.032 0.000 2.365 225 K HA 0.000 4.318 4.320 -0.003 0.000 0.197 225 K C 0.459 177.095 176.600 0.060 0.000 1.042 225 K CA 0.362 56.674 56.287 0.042 0.000 0.987 225 K CB 0.140 32.666 32.500 0.043 0.000 0.779 225 K HN 0.206 nan 8.250 nan 0.000 0.484 226 N N 0.446 119.194 118.700 0.080 0.000 2.751 226 N HA 0.118 4.856 4.740 -0.003 0.000 0.234 226 N C 0.195 175.790 175.510 0.141 0.000 1.403 226 N CA -0.166 52.947 53.050 0.104 0.000 0.747 226 N CB 0.474 39.027 38.487 0.110 0.000 1.326 226 N HN -0.092 nan 8.380 nan 0.000 0.532 227 R N -0.011 120.559 120.500 0.117 0.000 2.080 227 R HA -0.095 4.243 4.340 -0.003 0.000 0.236 227 R C 1.760 178.182 176.300 0.203 0.000 1.137 227 R CA 1.698 57.883 56.100 0.141 0.000 0.943 227 R CB -0.222 30.136 30.300 0.096 0.000 0.846 227 R HN 0.332 nan 8.270 nan 0.000 0.431 228 S N 0.081 115.880 115.700 0.165 0.000 2.368 228 S HA -0.190 4.278 4.470 -0.003 0.000 0.226 228 S C 2.050 176.758 174.600 0.181 0.000 1.044 228 S CA 1.604 59.906 58.200 0.171 0.000 1.062 228 S CB -0.689 62.595 63.200 0.140 0.000 0.931 228 S HN 0.662 nan 8.310 nan 0.000 0.440 229 G N 0.179 109.078 108.800 0.165 0.000 2.440 229 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.218 229 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.218 229 G C 1.262 176.250 174.900 0.147 0.000 1.154 229 G CA 0.772 45.952 45.100 0.133 0.000 0.767 229 G HN 0.513 nan 8.290 nan 0.000 0.552 230 F N 0.898 120.910 119.950 0.103 0.000 2.171 230 F HA -0.053 4.472 4.527 -0.003 0.000 0.300 230 F C 2.644 178.550 175.800 0.178 0.000 1.090 230 F CA 1.184 59.292 58.000 0.180 0.000 1.293 230 F CB 0.062 39.178 39.000 0.194 0.000 1.013 230 F HN 0.008 nan 8.300 nan 0.000 0.486 231 V N 0.173 120.294 119.914 0.344 0.000 2.358 231 V HA -0.215 3.903 4.120 -0.003 0.000 0.246 231 V C 2.348 178.493 176.094 0.084 0.000 1.047 231 V CA 1.840 64.288 62.300 0.246 0.000 1.035 231 V CB -0.566 31.409 31.823 0.253 0.000 0.658 231 V HN 0.230 nan 8.190 nan 0.000 0.452 232 E N 0.138 120.387 120.200 0.082 0.000 2.077 232 E HA -0.245 4.103 4.350 -0.003 0.000 0.193 232 E C 2.201 178.705 176.600 -0.161 0.000 0.989 232 E CA 1.553 57.976 56.400 0.038 0.000 0.800 232 E CB -0.226 29.558 29.700 0.141 0.000 0.746 232 E HN 0.684 nan 8.360 nan 0.000 0.452 233 E N 0.058 120.094 120.200 -0.272 0.000 2.208 233 E HA -0.066 4.283 4.350 -0.003 0.000 0.193 233 E C 1.778 178.100 176.600 -0.464 0.000 0.988 233 E CA 1.241 57.297 56.400 -0.573 0.000 0.828 233 E CB -0.107 28.926 29.700 -1.111 0.000 0.763 233 E HN 0.098 nan 8.360 nan 0.000 0.478 234 T N 0.702 115.131 114.554 -0.209 0.000 2.777 234 T HA -0.092 4.256 4.350 -0.003 0.000 0.266 234 T C 1.767 176.423 174.700 -0.072 0.000 1.040 234 T CA 1.159 63.272 62.100 0.022 0.000 1.141 234 T CB -0.223 68.697 68.868 0.086 0.000 0.868 234 T HN 0.129 nan 8.240 nan 0.000 0.444 235 L N 0.481 121.551 121.223 -0.255 0.000 2.042 235 L HA -0.097 4.241 4.340 -0.003 0.000 0.210 235 L C 2.925 179.477 176.870 -0.530 0.000 1.076 235 L CA 1.389 55.937 54.840 -0.486 0.000 0.749 235 L CB -0.423 41.103 42.059 -0.887 0.000 0.893 235 L HN 0.139 nan 8.230 nan 0.000 0.432 236 R N -1.064 119.105 120.500 -0.551 0.000 2.075 236 R HA -0.221 4.117 4.340 -0.003 0.000 0.232 236 R C 2.341 178.514 176.300 -0.212 0.000 1.126 236 R CA 1.865 57.743 56.100 -0.369 0.000 0.963 236 R CB -0.222 29.850 30.300 -0.381 0.000 0.858 236 R HN 0.338 nan 8.270 nan 0.000 0.435 237 Y N -1.106 118.996 120.300 -0.330 0.000 2.389 237 Y HA 0.035 4.583 4.550 -0.003 0.000 0.292 237 Y C -0.085 175.629 175.900 -0.309 0.000 1.117 237 Y CA 0.759 58.647 58.100 -0.353 0.000 1.195 237 Y CB 0.575 38.806 38.460 -0.383 0.000 1.076 237 Y HN -0.032 nan 8.280 nan 0.000 0.548 238 Y N 0.968 121.306 120.300 0.064 0.000 2.658 238 Y HA 0.309 4.857 4.550 -0.003 0.000 0.362 238 Y C 0.059 175.936 175.900 -0.039 0.000 1.017 238 Y CA -1.152 56.944 58.100 -0.006 0.000 1.134 238 Y CB 0.611 39.125 38.460 0.090 0.000 1.144 238 Y HN -0.190 nan 8.280 nan 0.000 0.655 239 S N 3.253 118.990 115.700 0.061 0.000 2.498 239 S HA 0.003 4.471 4.470 -0.003 0.000 0.281 239 S C -1.618 172.973 174.600 -0.014 0.000 1.265 239 S CA -0.912 57.270 58.200 -0.030 0.000 1.071 239 S CB 0.874 64.049 63.200 -0.043 0.000 0.894 239 S HN 0.450 nan 8.310 nan 0.000 0.491 240 P HA -0.028 nan 4.420 nan 0.000 0.216 240 P C -0.022 177.245 177.300 -0.056 0.000 1.150 240 P CA 1.074 64.158 63.100 -0.028 0.000 0.843 240 P CB 0.115 31.803 31.700 -0.020 0.000 0.787 241 I N -0.047 120.481 120.570 -0.070 0.000 2.330 241 I HA 0.121 4.289 4.170 -0.003 0.000 0.289 241 I C 1.297 177.360 176.117 -0.091 0.000 1.001 241 I CA -0.499 60.734 61.300 -0.111 0.000 1.193 241 I CB 1.664 39.598 38.000 -0.110 0.000 1.345 241 I HN -0.115 nan 8.210 nan 0.000 0.461 242 Q N 5.484 125.217 119.800 -0.111 0.000 2.250 242 Q HA 0.110 4.448 4.340 -0.003 0.000 0.200 242 Q C -0.176 175.884 176.000 0.100 0.000 0.941 242 Q CA 1.075 56.898 55.803 0.034 0.000 0.872 242 Q CB 0.453 29.271 28.738 0.133 0.000 0.965 242 Q HN 0.688 nan 8.270 nan 0.000 0.480 243 F N -2.292 117.544 119.950 -0.190 0.000 2.668 243 F HA 0.587 5.112 4.527 -0.003 0.000 0.309 243 F C -1.488 174.117 175.800 -0.325 0.000 1.117 243 F CA -1.451 56.316 58.000 -0.387 0.000 0.951 243 F CB 0.890 39.365 39.000 -0.875 0.000 1.323 243 F HN -0.295 nan 8.300 nan 0.000 0.451 244 L N 2.936 124.076 121.223 -0.138 0.000 2.316 244 L HA 0.434 4.772 4.340 -0.003 0.000 0.280 244 L C -1.887 174.881 176.870 -0.170 0.000 1.006 244 L CA -1.666 53.063 54.840 -0.185 0.000 0.836 244 L CB 2.070 44.034 42.059 -0.158 0.000 1.221 244 L HN 0.497 nan 8.230 nan 0.000 0.418 245 P HA -0.048 nan 4.420 nan 0.000 0.240 245 P C 0.180 177.201 177.300 -0.466 0.000 1.190 245 P CA 0.703 63.608 63.100 -0.325 0.000 0.781 245 P CB 0.308 31.817 31.700 -0.318 0.000 0.931 246 H N 1.094 120.082 119.070 -0.136 0.000 2.628 246 H HA 0.391 4.945 4.556 -0.003 0.000 0.250 246 H C 0.306 175.481 175.328 -0.255 0.000 1.442 246 H CA -0.183 55.783 56.048 -0.137 0.000 1.282 246 H CB 0.268 30.112 29.762 0.136 0.000 1.487 246 H HN -0.048 nan 8.280 nan 0.000 0.544 247 R N 1.835 122.019 120.500 -0.527 0.000 2.744 247 R HA 0.487 4.825 4.340 -0.003 0.000 0.279 247 R C -1.038 174.831 176.300 -0.719 0.000 0.977 247 R CA -0.842 55.059 56.100 -0.332 0.000 0.906 247 R CB 1.556 31.745 30.300 -0.185 0.000 1.197 247 R HN 0.183 nan 8.270 nan 0.000 0.463 248 F N -0.185 119.829 119.950 0.107 0.000 2.569 248 F HA 0.539 5.064 4.527 -0.003 0.000 0.312 248 F C 0.279 176.154 175.800 0.125 0.000 1.109 248 F CA -1.143 56.916 58.000 0.098 0.000 0.919 248 F CB 1.904 40.923 39.000 0.031 0.000 1.211 248 F HN 0.555 nan 8.300 nan 0.000 0.446 249 A N 1.320 124.295 122.820 0.258 0.000 2.491 249 A HA 0.529 4.847 4.320 -0.003 0.000 0.261 249 A C 0.958 178.551 177.584 0.015 0.000 1.101 249 A CA 0.366 52.443 52.037 0.066 0.000 0.772 249 A CB 0.076 19.115 19.000 0.065 0.000 1.043 249 A HN 1.066 nan 8.150 nan 0.000 0.501 250 A N 2.566 125.339 122.820 -0.079 0.000 2.067 250 A HA 0.280 4.599 4.320 -0.003 0.000 0.217 250 A C 0.756 178.292 177.584 -0.080 0.000 1.156 250 A CA 1.246 53.249 52.037 -0.056 0.000 0.683 250 A CB -0.187 18.776 19.000 -0.062 0.000 0.808 250 A HN 0.962 nan 8.150 nan 0.000 0.455 251 E N -0.797 119.320 120.200 -0.138 0.000 2.412 251 E HA 0.345 4.694 4.350 -0.003 0.000 0.279 251 E C -1.969 174.545 176.600 -0.143 0.000 0.984 251 E CA -1.114 55.218 56.400 -0.113 0.000 0.788 251 E CB 0.441 30.079 29.700 -0.103 0.000 1.277 251 E HN -0.029 nan 8.360 nan 0.000 0.455 252 D N 1.293 121.631 120.400 -0.103 0.000 2.506 252 D HA 0.222 4.860 4.640 -0.003 0.000 0.234 252 D C -0.218 175.989 176.300 -0.155 0.000 1.143 252 D CA 1.042 54.964 54.000 -0.131 0.000 0.871 252 D CB 0.897 41.634 40.800 -0.105 0.000 1.190 252 D HN 0.590 nan 8.370 nan 0.000 0.459 253 S N 0.373 115.941 115.700 -0.221 0.000 2.627 253 S HA 0.482 4.950 4.470 -0.003 0.000 0.268 253 S C -1.624 172.843 174.600 -0.221 0.000 1.130 253 S CA -1.035 57.090 58.200 -0.124 0.000 0.819 253 S CB 0.627 63.797 63.200 -0.050 0.000 1.100 253 S HN 0.296 nan 8.310 nan 0.000 0.465 254 Y N 0.298 120.596 120.300 -0.003 0.000 2.393 254 Y HA 0.739 5.287 4.550 -0.003 0.000 0.341 254 Y C 0.019 175.882 175.900 -0.061 0.000 0.988 254 Y CA -0.835 57.237 58.100 -0.047 0.000 1.078 254 Y CB 1.589 40.025 38.460 -0.039 0.000 1.203 254 Y HN 0.615 nan 8.280 nan 0.000 0.453 255 I N 2.742 123.316 120.570 0.007 0.000 2.608 255 I HA 0.190 4.358 4.170 -0.003 0.000 0.295 255 I C 0.266 176.360 176.117 -0.037 0.000 1.049 255 I CA -1.010 60.253 61.300 -0.062 0.000 1.063 255 I CB 1.902 39.828 38.000 -0.124 0.000 1.248 255 I HN 0.802 nan 8.210 nan 0.000 0.424 256 N N 4.695 123.379 118.700 -0.027 0.000 2.702 256 N HA -0.277 4.461 4.740 -0.003 0.000 0.255 256 N C 0.164 175.696 175.510 0.038 0.000 0.983 256 N CA 1.163 54.217 53.050 0.007 0.000 0.768 256 N CB -0.616 37.885 38.487 0.022 0.000 0.918 256 N HN 0.955 nan 8.380 nan 0.000 0.540 257 N N -1.793 116.945 118.700 0.062 0.000 2.753 257 N HA -0.189 4.549 4.740 -0.003 0.000 0.251 257 N C -1.243 174.393 175.510 0.210 0.000 1.097 257 N CA 1.258 54.376 53.050 0.113 0.000 0.786 257 N CB -0.150 38.365 38.487 0.047 0.000 1.137 257 N HN 0.406 nan 8.380 nan 0.000 0.566 258 K N 1.249 121.735 120.400 0.144 0.000 2.185 258 K HA 0.262 4.580 4.320 -0.003 0.000 0.269 258 K C 0.047 176.577 176.600 -0.116 0.000 0.987 258 K CA -0.476 55.838 56.287 0.046 0.000 0.865 258 K CB 1.580 34.004 32.500 -0.126 0.000 1.090 258 K HN 0.095 nan 8.250 nan 0.000 0.450 259 K N 3.926 124.195 120.400 -0.218 0.000 2.338 259 K HA 0.144 4.462 4.320 -0.003 0.000 0.290 259 K C -0.113 176.302 176.600 -0.309 0.000 1.069 259 K CA -0.311 55.631 56.287 -0.575 0.000 0.941 259 K CB 0.288 32.494 32.500 -0.490 0.000 1.023 259 K HN 0.417 nan 8.250 nan 0.000 0.477 260 I N 5.660 125.990 120.570 -0.399 0.000 2.308 260 I HA 0.096 4.264 4.170 -0.003 0.000 0.293 260 I C 0.487 176.565 176.117 -0.065 0.000 1.078 260 I CA -0.161 60.990 61.300 -0.247 0.000 1.292 260 I CB 0.504 38.328 38.000 -0.293 0.000 1.423 260 I HN 0.528 nan 8.210 nan 0.000 0.493 261 K N 4.962 125.410 120.400 0.080 0.000 2.202 261 K HA 0.160 4.478 4.320 -0.003 0.000 0.264 261 K C 0.410 177.041 176.600 0.051 0.000 1.010 261 K CA -0.710 55.597 56.287 0.033 0.000 0.940 261 K CB 1.174 33.707 32.500 0.055 0.000 0.983 261 K HN 0.408 nan 8.250 nan 0.000 0.475 262 K N 0.652 121.058 120.400 0.009 0.000 2.491 262 K HA -0.135 4.183 4.320 -0.003 0.000 0.279 262 K C 0.686 177.322 176.600 0.060 0.000 1.026 262 K CA 1.282 57.579 56.287 0.017 0.000 1.070 262 K CB -0.109 32.388 32.500 -0.006 0.000 0.887 262 K HN 0.839 nan 8.250 nan 0.000 0.481 263 G N 3.390 112.247 108.800 0.095 0.000 2.254 263 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.225 263 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.225 263 G C -0.388 174.637 174.900 0.209 0.000 1.003 263 G CA -0.022 45.153 45.100 0.125 0.000 0.622 263 G HN 0.703 nan 8.290 nan 0.000 0.507 264 D N 1.549 122.079 120.400 0.218 0.000 2.425 264 D HA 0.358 4.997 4.640 -0.003 0.000 0.247 264 D C 0.754 177.186 176.300 0.220 0.000 1.147 264 D CA 0.257 54.416 54.000 0.264 0.000 0.879 264 D CB 0.981 42.036 40.800 0.425 0.000 1.179 264 D HN 0.584 nan 8.370 nan 0.000 0.456 265 Q N 1.268 121.119 119.800 0.085 0.000 2.352 265 Q HA 0.311 4.650 4.340 -0.003 0.000 0.260 265 Q C -1.256 174.628 176.000 -0.192 0.000 0.976 265 Q CA -0.289 55.354 55.803 -0.266 0.000 0.881 265 Q CB 0.804 29.326 28.738 -0.361 0.000 1.235 265 Q HN 0.184 nan 8.270 nan 0.000 0.419 266 V N 6.273 125.980 119.914 -0.345 0.000 2.447 266 V HA 0.378 4.497 4.120 -0.003 0.000 0.292 266 V C -0.475 175.393 176.094 -0.376 0.000 1.021 266 V CA -0.532 61.620 62.300 -0.246 0.000 0.850 266 V CB 1.405 33.094 31.823 -0.222 0.000 1.005 266 V HN 0.700 nan 8.190 nan 0.000 0.426 267 I N 4.886 125.209 120.570 -0.411 0.000 2.377 267 I HA 0.547 4.716 4.170 -0.003 0.000 0.293 267 I C -0.501 175.417 176.117 -0.330 0.000 0.987 267 I CA -0.891 60.144 61.300 -0.442 0.000 1.185 267 I CB 2.004 39.635 38.000 -0.615 0.000 1.341 267 I HN 0.237 nan 8.210 nan 0.000 0.455 268 V N 6.959 126.682 119.914 -0.319 0.000 2.487 268 V HA 0.333 4.451 4.120 -0.003 0.000 0.298 268 V C -1.116 174.872 176.094 -0.177 0.000 1.028 268 V CA -0.476 61.711 62.300 -0.189 0.000 0.860 268 V CB 1.716 33.416 31.823 -0.206 0.000 0.991 268 V HN 0.402 nan 8.190 nan 0.000 0.427 269 Y N 5.954 126.199 120.300 -0.091 0.000 2.504 269 Y HA 0.400 4.949 4.550 -0.003 0.000 0.339 269 Y C 0.983 176.920 175.900 0.062 0.000 0.974 269 Y CA -0.555 57.571 58.100 0.044 0.000 1.232 269 Y CB 1.112 39.617 38.460 0.076 0.000 1.108 269 Y HN 0.517 nan 8.280 nan 0.000 0.509 270 L N 1.593 122.898 121.223 0.137 0.000 2.072 270 L HA -0.027 4.311 4.340 -0.003 0.000 0.205 270 L C 2.332 179.273 176.870 0.118 0.000 1.079 270 L CA 1.315 56.204 54.840 0.082 0.000 0.752 270 L CB -0.521 41.555 42.059 0.028 0.000 0.906 270 L HN 0.859 nan 8.230 nan 0.000 0.436 271 G N -0.790 108.094 108.800 0.140 0.000 2.418 271 G HA2 -0.290 3.669 3.960 -0.003 0.000 0.217 271 G HA3 -0.290 3.669 3.960 -0.003 0.000 0.217 271 G C 1.829 176.809 174.900 0.134 0.000 1.158 271 G CA 1.046 46.213 45.100 0.113 0.000 0.771 271 G HN 0.333 nan 8.290 nan 0.000 0.545 272 S N 0.700 116.529 115.700 0.215 0.000 2.368 272 S HA 0.075 4.544 4.470 -0.003 0.000 0.224 272 S C 2.704 177.436 174.600 0.219 0.000 1.029 272 S CA 1.546 59.873 58.200 0.212 0.000 0.988 272 S CB -0.435 62.951 63.200 0.309 0.000 0.838 272 S HN 0.529 nan 8.310 nan 0.000 0.462 273 A N 1.792 124.753 122.820 0.235 0.000 1.972 273 A HA -0.042 4.276 4.320 -0.003 0.000 0.219 273 A C 1.867 179.703 177.584 0.420 0.000 1.169 273 A CA 1.530 53.732 52.037 0.274 0.000 0.635 273 A CB -0.683 18.392 19.000 0.126 0.000 0.810 273 A HN 0.595 nan 8.150 nan 0.000 0.446 274 N N -0.443 118.425 118.700 0.281 0.000 2.550 274 N HA -0.030 4.709 4.740 -0.003 0.000 0.186 274 N C 0.952 176.464 175.510 0.004 0.000 1.110 274 N CA 0.478 53.634 53.050 0.176 0.000 0.912 274 N CB -0.029 38.462 38.487 0.007 0.000 0.968 274 N HN 0.275 nan 8.380 nan 0.000 0.448 275 R N 0.276 120.854 120.500 0.128 0.000 2.468 275 R HA 0.124 4.463 4.340 -0.003 0.000 0.280 275 R C -0.363 176.065 176.300 0.214 0.000 0.963 275 R CA -0.262 55.898 56.100 0.099 0.000 1.083 275 R CB -0.202 30.119 30.300 0.035 0.000 1.200 275 R HN 0.087 nan 8.270 nan 0.000 0.541 276 D N 1.864 122.474 120.400 0.350 0.000 2.363 276 D HA -0.020 4.619 4.640 -0.003 0.000 0.263 276 D C 0.576 177.057 176.300 0.303 0.000 1.258 276 D CA 0.296 54.487 54.000 0.318 0.000 0.907 276 D CB 0.820 41.841 40.800 0.367 0.000 1.107 276 D HN 0.151 nan 8.370 nan 0.000 0.495 277 E N 1.421 121.734 120.200 0.187 0.000 2.267 277 E HA -0.139 4.209 4.350 -0.003 0.000 0.197 277 E C 1.454 178.090 176.600 0.059 0.000 0.998 277 E CA 0.938 57.413 56.400 0.125 0.000 0.830 277 E CB 0.216 29.961 29.700 0.076 0.000 0.751 277 E HN 0.455 nan 8.360 nan 0.000 0.491 278 T N -0.144 114.449 114.554 0.065 0.000 2.915 278 T HA -0.073 4.276 4.350 -0.003 0.000 0.269 278 T C 0.936 175.465 174.700 -0.285 0.000 1.071 278 T CA 0.904 62.972 62.100 -0.054 0.000 1.132 278 T CB -0.043 68.853 68.868 0.046 0.000 0.878 278 T HN 0.125 nan 8.240 nan 0.000 0.479 279 F N -0.919 118.830 119.950 -0.336 0.000 2.712 279 F HA 0.424 4.949 4.527 -0.003 0.000 0.297 279 F C -0.050 175.236 175.800 -0.857 0.000 1.114 279 F CA -0.649 56.906 58.000 -0.741 0.000 1.305 279 F CB 0.704 38.898 39.000 -1.343 0.000 1.086 279 F HN 0.009 nan 8.300 nan 0.000 0.599 280 F N 0.029 120.001 119.950 0.036 0.000 2.507 280 F HA 0.295 4.820 4.527 -0.003 0.000 0.328 280 F C -0.220 175.579 175.800 -0.002 0.000 1.136 280 F CA -1.438 56.570 58.000 0.014 0.000 0.930 280 F CB 0.961 39.982 39.000 0.036 0.000 1.166 280 F HN -0.341 nan 8.300 nan 0.000 0.436 281 D N 2.885 123.367 120.400 0.136 0.000 2.417 281 D HA 0.114 4.753 4.640 -0.003 0.000 0.250 281 D C -0.255 176.103 176.300 0.096 0.000 1.166 281 D CA 0.798 54.843 54.000 0.076 0.000 0.881 281 D CB 0.373 41.195 40.800 0.036 0.000 1.164 281 D HN 0.630 nan 8.370 nan 0.000 0.467 282 E N 2.059 122.306 120.200 0.078 0.000 2.252 282 E HA -0.165 4.183 4.350 -0.003 0.000 0.199 282 E C -1.759 174.893 176.600 0.086 0.000 1.352 282 E CA -0.041 56.401 56.400 0.069 0.000 0.682 282 E CB -0.454 29.276 29.700 0.049 0.000 1.142 282 E HN 0.542 nan 8.360 nan 0.000 0.367 283 P HA -0.194 nan 4.420 nan 0.000 0.216 283 P C 0.611 177.961 177.300 0.084 0.000 1.150 283 P CA 1.248 64.408 63.100 0.100 0.000 0.837 283 P CB 0.176 31.953 31.700 0.128 0.000 0.786 284 D N -0.400 120.056 120.400 0.093 0.000 2.324 284 D HA 0.121 4.760 4.640 -0.003 0.000 0.235 284 D C 0.767 177.226 176.300 0.265 0.000 1.095 284 D CA 0.379 54.458 54.000 0.132 0.000 0.871 284 D CB 0.166 41.003 40.800 0.061 0.000 0.906 284 D HN 0.290 nan 8.370 nan 0.000 0.522 285 L N 0.012 121.350 121.223 0.192 0.000 2.334 285 L HA 0.370 4.708 4.340 -0.003 0.000 0.273 285 L C -0.271 176.562 176.870 -0.062 0.000 1.013 285 L CA -1.127 53.779 54.840 0.109 0.000 0.816 285 L CB 1.838 43.929 42.059 0.054 0.000 1.278 285 L HN -0.193 nan 8.230 nan 0.000 0.431 286 F N 3.360 123.051 119.950 -0.431 0.000 2.413 286 F HA 0.275 4.801 4.527 -0.003 0.000 0.359 286 F C -0.085 175.541 175.800 -0.290 0.000 1.122 286 F CA -0.203 57.438 58.000 -0.599 0.000 1.160 286 F CB 0.166 38.698 39.000 -0.780 0.000 1.146 286 F HN 0.249 nan 8.300 nan 0.000 0.514 287 K N 8.142 128.266 120.400 -0.461 0.000 2.579 287 K HA 0.359 4.678 4.320 -0.003 0.000 0.250 287 K C -0.680 175.709 176.600 -0.352 0.000 0.952 287 K CA -0.714 55.427 56.287 -0.242 0.000 0.857 287 K CB 2.215 34.641 32.500 -0.124 0.000 1.123 287 K HN 0.544 nan 8.250 nan 0.000 0.433 288 I N 1.184 121.622 120.570 -0.221 0.000 2.692 288 I HA 0.001 4.170 4.170 -0.003 0.000 0.284 288 I C 1.275 177.356 176.117 -0.060 0.000 1.159 288 I CA 1.135 62.353 61.300 -0.136 0.000 1.423 288 I CB 0.480 38.508 38.000 0.047 0.000 1.380 288 I HN 0.998 nan 8.210 nan 0.000 0.580 289 G N 4.169 112.948 108.800 -0.035 0.000 2.130 289 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.216 289 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.216 289 G C 0.250 175.161 174.900 0.018 0.000 0.999 289 G CA -0.613 44.493 45.100 0.011 0.000 0.686 289 G HN 0.599 nan 8.290 nan 0.000 0.515 290 R N -0.559 119.948 120.500 0.012 0.000 2.694 290 R HA 0.446 4.784 4.340 -0.003 0.000 0.268 290 R C 1.741 178.104 176.300 0.104 0.000 1.061 290 R CA 0.052 56.194 56.100 0.070 0.000 1.133 290 R CB 0.425 30.793 30.300 0.113 0.000 1.020 290 R HN 0.327 nan 8.270 nan 0.000 0.475 291 R N 0.846 121.410 120.500 0.105 0.000 2.128 291 R HA 0.046 4.384 4.340 -0.003 0.000 0.211 291 R C 0.112 176.470 176.300 0.098 0.000 1.067 291 R CA 0.510 56.657 56.100 0.078 0.000 1.010 291 R CB 0.209 30.530 30.300 0.036 0.000 0.922 291 R HN 0.545 nan 8.270 nan 0.000 0.457 292 E N 1.503 121.776 120.200 0.120 0.000 2.349 292 E HA 0.081 4.429 4.350 -0.003 0.000 0.265 292 E C -0.291 176.469 176.600 0.268 0.000 1.064 292 E CA -0.250 56.205 56.400 0.091 0.000 0.886 292 E CB 1.216 30.788 29.700 -0.213 0.000 1.036 292 E HN 0.034 nan 8.360 nan 0.000 0.413 293 M N 4.312 124.050 119.600 0.230 0.000 2.217 293 M HA 0.047 4.525 4.480 -0.003 0.000 0.354 293 M C 0.378 176.929 176.300 0.418 0.000 1.225 293 M CA -0.251 55.182 55.300 0.221 0.000 1.137 293 M CB 0.490 33.164 32.600 0.124 0.000 1.576 293 M HN 0.524 nan 8.290 nan 0.000 0.461 294 H N 4.639 123.944 119.070 0.393 0.000 2.509 294 H HA 0.291 4.845 4.556 -0.003 0.000 0.359 294 H C -0.557 174.902 175.328 0.218 0.000 1.253 294 H CA -0.730 55.538 56.048 0.366 0.000 1.373 294 H CB 0.781 30.598 29.762 0.091 0.000 1.555 294 H HN 0.848 nan 8.280 nan 0.000 0.586 295 L N 1.279 122.652 121.223 0.250 0.000 2.818 295 L HA 0.230 4.568 4.340 -0.003 0.000 0.243 295 L C 2.223 179.196 176.870 0.171 0.000 1.185 295 L CA 0.155 55.044 54.840 0.081 0.000 0.988 295 L CB 0.083 42.080 42.059 -0.104 0.000 1.292 295 L HN 0.759 nan 8.230 nan 0.000 0.519 296 A N 0.451 123.499 122.820 0.380 0.000 1.986 296 A HA -0.178 4.140 4.320 -0.003 0.000 0.220 296 A C 1.584 179.168 177.584 -0.000 0.000 1.171 296 A CA 1.706 53.771 52.037 0.047 0.000 0.640 296 A CB -0.459 18.364 19.000 -0.294 0.000 0.811 296 A HN 0.384 nan 8.150 nan 0.000 0.451 297 F N -0.425 119.648 119.950 0.205 0.000 2.692 297 F HA 0.413 4.939 4.527 -0.002 0.000 0.303 297 F C 1.677 177.506 175.800 0.048 0.000 1.114 297 F CA 0.043 58.109 58.000 0.109 0.000 1.361 297 F CB -0.636 38.434 39.000 0.117 0.000 1.063 297 F HN 0.467 nan 8.300 nan 0.000 0.550 298 G N 1.106 110.007 108.800 0.169 0.000 2.598 298 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.244 298 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.244 298 G C -0.741 174.192 174.900 0.057 0.000 1.302 298 G CA -0.128 45.016 45.100 0.075 0.000 0.903 298 G HN 0.390 nan 8.290 nan 0.000 0.575 299 I N -1.132 119.457 120.570 0.032 0.000 2.890 299 I HA 0.577 4.745 4.170 -0.003 0.000 0.301 299 I C 0.618 176.748 176.117 0.022 0.000 1.579 299 I CA 0.759 62.071 61.300 0.019 0.000 0.959 299 I CB 1.491 39.475 38.000 -0.026 0.000 1.368 299 I HN 2.879 nan 8.210 nan 0.000 0.536 300 G N 4.253 113.065 108.800 0.019 0.000 2.568 300 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.222 300 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.222 300 G C 0.362 175.268 174.900 0.009 0.000 1.321 300 G CA 0.130 45.238 45.100 0.012 0.000 0.893 300 G HN 1.430 nan 8.290 nan 0.000 0.569 301 I N -2.761 117.780 120.570 -0.048 0.000 2.928 301 I HA 0.195 4.364 4.170 -0.003 0.000 0.266 301 I C 1.612 177.634 176.117 -0.158 0.000 1.234 301 I CA 1.552 62.782 61.300 -0.116 0.000 1.483 301 I CB -0.189 37.660 38.000 -0.250 0.000 1.097 301 I HN 0.457 nan 8.210 nan 0.000 0.455 302 H N 1.016 120.097 119.070 0.019 0.000 2.549 302 H HA 0.349 4.904 4.556 -0.003 0.000 0.279 302 H C 0.637 176.020 175.328 0.092 0.000 1.018 302 H CA -0.331 55.773 56.048 0.093 0.000 1.175 302 H CB 0.168 29.947 29.762 0.029 0.000 1.485 302 H HN 0.362 nan 8.280 nan 0.000 0.543 303 M N 1.272 120.957 119.600 0.142 0.000 2.243 303 M HA -0.109 4.369 4.480 -0.003 0.000 0.365 303 M C 0.404 176.756 176.300 0.086 0.000 1.327 303 M CA 0.340 55.703 55.300 0.105 0.000 0.918 303 M CB 0.328 32.965 32.600 0.061 0.000 1.894 303 M HN 0.285 nan 8.290 nan 0.000 0.473 304 C N 6.973 126.316 119.300 0.071 0.000 2.067 304 C HA -0.114 4.345 4.460 -0.003 0.000 0.408 304 C C 1.723 176.660 174.990 -0.089 0.000 1.539 304 C CA -0.228 58.789 59.018 -0.002 0.000 1.434 304 C CB -1.355 26.360 27.740 -0.041 0.000 2.621 304 C HN 0.980 nan 8.230 nan 0.000 0.610 305 L N 6.343 127.531 121.223 -0.058 0.000 2.079 305 L HA 0.123 4.462 4.340 -0.003 0.000 0.210 305 L C 2.219 178.918 176.870 -0.284 0.000 1.081 305 L CA 2.533 57.292 54.840 -0.134 0.000 0.752 305 L CB -0.828 41.159 42.059 -0.119 0.000 0.896 305 L HN 0.865 nan 8.230 nan 0.000 0.433 306 G N -2.040 106.585 108.800 -0.291 0.000 3.181 306 G HA2 0.202 4.161 3.960 -0.003 0.000 0.219 306 G HA3 0.202 4.161 3.960 -0.003 0.000 0.219 306 G C 1.463 176.280 174.900 -0.138 0.000 1.182 306 G CA 0.461 45.433 45.100 -0.213 0.000 0.791 306 G HN 0.597 nan 8.290 nan 0.000 0.537 307 A N 2.127 124.737 122.820 -0.351 0.000 1.873 307 A HA -0.014 4.304 4.320 -0.003 0.000 0.218 307 A C 0.672 178.114 177.584 -0.237 0.000 1.193 307 A CA 1.751 53.358 52.037 -0.717 0.000 0.629 307 A CB -1.061 17.206 19.000 -1.222 0.000 0.826 307 A HN 0.345 nan 8.150 nan 0.000 0.447 308 P HA -0.137 nan 4.420 nan 0.000 0.216 308 P C 1.646 179.029 177.300 0.138 0.000 1.150 308 P CA 0.948 64.091 63.100 0.072 0.000 0.837 308 P CB -0.082 31.685 31.700 0.112 0.000 0.786 309 L N -0.272 121.060 121.223 0.182 0.000 2.027 309 L HA -0.027 4.311 4.340 -0.003 0.000 0.206 309 L C 2.235 179.212 176.870 0.179 0.000 1.074 309 L CA 2.030 56.997 54.840 0.212 0.000 0.745 309 L CB -1.607 40.627 42.059 0.291 0.000 0.898 309 L HN -0.123 nan 8.230 nan 0.000 0.433 310 A N -0.306 122.614 122.820 0.166 0.000 1.908 310 A HA -0.236 4.083 4.320 -0.003 0.000 0.218 310 A C 2.433 180.165 177.584 0.246 0.000 1.181 310 A CA 1.881 54.049 52.037 0.218 0.000 0.627 310 A CB -0.587 18.595 19.000 0.303 0.000 0.818 310 A HN 0.508 nan 8.150 nan 0.000 0.445 311 R N -0.914 119.735 120.500 0.249 0.000 2.091 311 R HA -0.063 4.276 4.340 -0.003 0.000 0.238 311 R C 2.185 178.604 176.300 0.198 0.000 1.136 311 R CA 1.486 57.735 56.100 0.248 0.000 0.959 311 R CB -0.460 29.976 30.300 0.226 0.000 0.856 311 R HN 0.547 nan 8.270 nan 0.000 0.437 312 L N 0.867 122.194 121.223 0.175 0.000 2.109 312 L HA -0.141 4.197 4.340 -0.003 0.000 0.207 312 L C 1.831 178.793 176.870 0.152 0.000 1.086 312 L CA 1.554 56.489 54.840 0.158 0.000 0.760 312 L CB -0.173 41.981 42.059 0.158 0.000 0.910 312 L HN 0.287 nan 8.230 nan 0.000 0.437 313 E N -0.165 120.128 120.200 0.155 0.000 2.072 313 E HA -0.205 4.143 4.350 -0.003 0.000 0.191 313 E C 2.165 178.853 176.600 0.147 0.000 0.985 313 E CA 1.161 57.642 56.400 0.136 0.000 0.801 313 E CB -0.078 29.696 29.700 0.123 0.000 0.750 313 E HN 0.575 nan 8.360 nan 0.000 0.452 314 A N 0.919 123.841 122.820 0.169 0.000 1.902 314 A HA -0.202 4.116 4.320 -0.003 0.000 0.217 314 A C 2.252 179.941 177.584 0.175 0.000 1.181 314 A CA 1.778 53.925 52.037 0.183 0.000 0.623 314 A CB -0.670 18.453 19.000 0.206 0.000 0.818 314 A HN 0.250 nan 8.150 nan 0.000 0.443 315 S N -0.461 115.340 115.700 0.168 0.000 2.370 315 S HA -0.143 4.325 4.470 -0.003 0.000 0.226 315 S C 1.873 176.542 174.600 0.114 0.000 1.033 315 S CA 1.625 59.912 58.200 0.145 0.000 1.011 315 S CB -0.491 62.793 63.200 0.141 0.000 0.852 315 S HN 0.462 nan 8.310 nan 0.000 0.457 316 I N 1.332 121.972 120.570 0.117 0.000 2.406 316 I HA -0.004 4.165 4.170 -0.003 0.000 0.249 316 I C 2.786 178.972 176.117 0.115 0.000 1.122 316 I CA 0.854 62.214 61.300 0.100 0.000 1.431 316 I CB -0.467 37.591 38.000 0.096 0.000 1.087 316 I HN 0.395 nan 8.210 nan 0.000 0.424 317 A N 0.741 123.656 122.820 0.158 0.000 1.865 317 A HA -0.246 4.073 4.320 -0.003 0.000 0.217 317 A C 2.251 179.905 177.584 0.117 0.000 1.191 317 A CA 1.724 53.893 52.037 0.220 0.000 0.623 317 A CB -0.970 18.203 19.000 0.287 0.000 0.826 317 A HN 0.358 nan 8.150 nan 0.000 0.444 318 L N 0.761 122.041 121.223 0.095 0.000 1.971 318 L HA -0.261 4.077 4.340 -0.003 0.000 0.215 318 L C 2.187 179.046 176.870 -0.019 0.000 1.072 318 L CA 2.652 57.501 54.840 0.014 0.000 0.758 318 L CB -0.876 41.183 42.059 -0.000 0.000 0.889 318 L HN 0.619 nan 8.230 nan 0.000 0.433 319 N N -1.127 117.577 118.700 0.008 0.000 2.036 319 N HA -0.244 4.494 4.740 -0.003 0.000 0.195 319 N C 1.427 176.933 175.510 -0.008 0.000 1.037 319 N CA 1.678 54.726 53.050 -0.003 0.000 0.855 319 N CB -0.062 38.436 38.487 0.018 0.000 1.033 319 N HN 0.432 nan 8.380 nan 0.000 0.423 320 D N 0.622 121.025 120.400 0.004 0.000 2.144 320 D HA -0.086 4.552 4.640 -0.003 0.000 0.199 320 D C 1.982 178.242 176.300 -0.068 0.000 0.984 320 D CA 0.668 54.653 54.000 -0.026 0.000 0.834 320 D CB -0.161 40.635 40.800 -0.008 0.000 0.955 320 D HN 0.407 nan 8.370 nan 0.000 0.465 321 I N 0.220 120.754 120.570 -0.060 0.000 2.286 321 I HA -0.189 3.979 4.170 -0.003 0.000 0.245 321 I C 2.281 178.445 176.117 0.078 0.000 1.104 321 I CA 0.550 61.850 61.300 0.001 0.000 1.397 321 I CB -0.009 37.994 38.000 0.006 0.000 1.072 321 I HN -0.034 nan 8.210 nan 0.000 0.417 322 L N 0.271 121.499 121.223 0.008 0.000 2.141 322 L HA -0.193 4.146 4.340 -0.003 0.000 0.209 322 L C 1.691 178.558 176.870 -0.004 0.000 1.094 322 L CA 1.546 56.385 54.840 -0.001 0.000 0.763 322 L CB -0.602 41.416 42.059 -0.068 0.000 0.908 322 L HN 0.307 nan 8.230 nan 0.000 0.437 323 N N -2.021 116.665 118.700 -0.023 0.000 2.463 323 N HA -0.121 4.617 4.740 -0.003 0.000 0.181 323 N C 1.770 177.228 175.510 -0.088 0.000 1.078 323 N CA 0.175 53.200 53.050 -0.043 0.000 0.902 323 N CB 0.049 38.516 38.487 -0.034 0.000 0.970 323 N HN 0.299 nan 8.380 nan 0.000 0.451 324 H N -0.612 118.312 119.070 -0.244 0.000 2.431 324 H HA 0.137 4.692 4.556 -0.003 0.000 0.295 324 H C -0.383 174.615 175.328 -0.550 0.000 1.038 324 H CA 0.675 56.444 56.048 -0.466 0.000 1.360 324 H CB 0.301 29.629 29.762 -0.724 0.000 1.433 324 H HN 0.013 nan 8.280 nan 0.000 0.536 325 F N 0.986 120.909 119.950 -0.044 0.000 2.422 325 F HA 0.300 4.825 4.527 -0.003 0.000 0.333 325 F C 1.468 177.221 175.800 -0.078 0.000 1.095 325 F CA -0.656 57.300 58.000 -0.074 0.000 1.038 325 F CB 1.578 40.559 39.000 -0.031 0.000 1.156 325 F HN -0.216 nan 8.300 nan 0.000 0.483 326 K N 1.046 121.507 120.400 0.102 0.000 2.166 326 K HA 0.178 4.497 4.320 -0.003 0.000 0.201 326 K C 0.224 176.852 176.600 0.046 0.000 1.052 326 K CA 0.717 57.028 56.287 0.040 0.000 0.969 326 K CB 0.338 32.842 32.500 0.008 0.000 0.761 326 K HN 0.521 nan 8.250 nan 0.000 0.459 327 R N 0.647 121.182 120.500 0.060 0.000 2.621 327 R HA 0.442 4.780 4.340 -0.003 0.000 0.292 327 R C -0.837 175.453 176.300 -0.017 0.000 0.969 327 R CA -0.405 55.705 56.100 0.017 0.000 0.887 327 R CB 1.931 32.235 30.300 0.007 0.000 1.180 327 R HN -0.023 nan 8.270 nan 0.000 0.450 328 I N 3.710 124.248 120.570 -0.054 0.000 2.537 328 I HA 0.265 4.433 4.170 -0.003 0.000 0.276 328 I C -0.719 175.333 176.117 -0.109 0.000 1.063 328 I CA -0.532 60.687 61.300 -0.135 0.000 1.144 328 I CB 1.186 39.111 38.000 -0.125 0.000 1.252 328 I HN 0.360 nan 8.210 nan 0.000 0.480 329 K N 6.159 126.489 120.400 -0.116 0.000 2.244 329 K HA 0.611 4.929 4.320 -0.003 0.000 0.260 329 K C -0.514 176.005 176.600 -0.136 0.000 0.951 329 K CA -0.629 55.611 56.287 -0.078 0.000 0.826 329 K CB 2.652 35.130 32.500 -0.037 0.000 1.108 329 K HN 0.410 nan 8.250 nan 0.000 0.433 330 I N 2.241 122.724 120.570 -0.146 0.000 2.441 330 I HA -0.027 4.141 4.170 -0.003 0.000 0.287 330 I C 0.201 176.150 176.117 -0.281 0.000 1.049 330 I CA -0.188 60.929 61.300 -0.305 0.000 1.381 330 I CB 0.615 38.322 38.000 -0.489 0.000 1.409 330 I HN 0.588 nan 8.210 nan 0.000 0.523 331 D N 6.350 126.614 120.400 -0.226 0.000 2.374 331 D HA 0.025 4.663 4.640 -0.003 0.000 0.240 331 D C 0.355 176.567 176.300 -0.145 0.000 1.229 331 D CA 0.140 54.071 54.000 -0.114 0.000 0.895 331 D CB 0.421 41.195 40.800 -0.043 0.000 1.046 331 D HN 0.349 nan 8.370 nan 0.000 0.498 332 Y N 2.253 122.581 120.300 0.047 0.000 2.546 332 Y HA 0.055 4.603 4.550 -0.003 0.000 0.287 332 Y C 2.001 177.925 175.900 0.040 0.000 1.158 332 Y CA 0.369 58.505 58.100 0.061 0.000 1.307 332 Y CB 0.452 38.942 38.460 0.051 0.000 1.036 332 Y HN 0.279 nan 8.280 nan 0.000 0.532 333 K N 0.006 120.476 120.400 0.116 0.000 2.459 333 K HA -0.001 4.318 4.320 -0.003 0.000 0.193 333 K C 1.007 177.609 176.600 0.004 0.000 1.030 333 K CA 0.720 57.040 56.287 0.054 0.000 1.026 333 K CB 0.211 32.721 32.500 0.017 0.000 0.809 333 K HN 0.310 nan 8.250 nan 0.000 0.504 334 K N -0.943 119.456 120.400 -0.003 0.000 2.529 334 K HA 0.160 4.478 4.320 -0.003 0.000 0.215 334 K C -0.025 176.678 176.600 0.172 0.000 1.286 334 K CA -0.021 56.234 56.287 -0.053 0.000 0.997 334 K CB 1.469 33.730 32.500 -0.399 0.000 1.063 334 K HN -0.143 nan 8.250 nan 0.000 0.590 335 S N 1.591 117.400 115.700 0.181 0.000 2.565 335 S HA 0.515 4.984 4.470 -0.003 0.000 0.290 335 S C -0.322 174.424 174.600 0.244 0.000 1.150 335 S CA -0.890 57.442 58.200 0.221 0.000 1.058 335 S CB 1.458 64.667 63.200 0.015 0.000 1.032 335 S HN 0.064 nan 8.310 nan 0.000 0.510 336 R N 0.979 121.631 120.500 0.253 0.000 2.668 336 R HA 0.438 4.776 4.340 -0.003 0.000 0.272 336 R C -1.145 175.197 176.300 0.070 0.000 1.019 336 R CA -0.632 55.566 56.100 0.163 0.000 0.894 336 R CB 1.028 31.391 30.300 0.106 0.000 1.228 336 R HN 0.582 nan 8.270 nan 0.000 0.460 337 L N 2.655 123.831 121.223 -0.077 0.000 2.436 337 L HA 0.333 4.671 4.340 -0.003 0.000 0.265 337 L C 0.698 177.497 176.870 -0.117 0.000 1.168 337 L CA -0.568 54.125 54.840 -0.245 0.000 0.815 337 L CB 0.370 42.263 42.059 -0.276 0.000 1.109 337 L HN 0.343 nan 8.230 nan 0.000 0.462 338 L N 1.761 122.911 121.223 -0.122 0.000 2.499 338 L HA -0.083 4.255 4.340 -0.003 0.000 0.281 338 L C 0.949 177.782 176.870 -0.061 0.000 1.234 338 L CA -0.080 54.718 54.840 -0.069 0.000 0.839 338 L CB 0.362 42.381 42.059 -0.067 0.000 1.104 338 L HN 0.692 nan 8.230 nan 0.000 0.500 339 D N -0.066 120.311 120.400 -0.037 0.000 2.289 339 D HA -0.079 4.560 4.640 -0.003 0.000 0.207 339 D C 0.697 176.987 176.300 -0.016 0.000 0.966 339 D CA 0.312 54.297 54.000 -0.025 0.000 0.868 339 D CB -0.343 40.448 40.800 -0.015 0.000 0.943 339 D HN 0.505 nan 8.370 nan 0.000 0.514 340 N N 1.389 120.074 118.700 -0.025 0.000 2.475 340 N HA -0.033 4.705 4.740 -0.003 0.000 0.267 340 N C 1.283 176.794 175.510 0.002 0.000 1.169 340 N CA -0.299 52.741 53.050 -0.017 0.000 0.947 340 N CB 0.741 39.200 38.487 -0.047 0.000 1.061 340 N HN 0.066 nan 8.380 nan 0.000 0.466 341 K N 4.013 124.454 120.400 0.067 0.000 2.365 341 K HA -0.138 4.180 4.320 -0.003 0.000 0.199 341 K C 1.635 178.339 176.600 0.174 0.000 1.045 341 K CA 0.826 57.204 56.287 0.152 0.000 0.962 341 K CB -0.061 32.578 32.500 0.231 0.000 0.759 341 K HN 0.599 nan 8.250 nan 0.000 0.469 342 M N 1.913 121.480 119.600 -0.055 0.000 2.476 342 M HA -0.038 4.440 4.480 -0.003 0.000 0.262 342 M C 0.250 176.330 176.300 -0.367 0.000 1.079 342 M CA 0.574 55.520 55.300 -0.590 0.000 1.104 342 M CB 0.393 32.518 32.600 -0.791 0.000 1.409 342 M HN 0.154 nan 8.290 nan 0.000 0.467 343 V N -1.852 117.958 119.914 -0.173 0.000 3.158 343 V HA 0.741 4.860 4.120 -0.003 0.000 0.311 343 V C -1.446 174.604 176.094 -0.075 0.000 1.181 343 V CA -1.284 60.939 62.300 -0.128 0.000 1.054 343 V CB 1.971 33.722 31.823 -0.120 0.000 1.085 343 V HN 0.093 nan 8.190 nan 0.000 0.446 344 L N 1.656 122.841 121.223 -0.064 0.000 2.482 344 L HA 1.042 5.380 4.340 -0.003 0.000 0.269 344 L C -0.191 176.630 176.870 -0.081 0.000 0.967 344 L CA 0.973 55.768 54.840 -0.075 0.000 0.851 344 L CB 1.101 43.131 42.059 -0.048 0.000 1.242 344 L HN 1.549 nan 8.230 nan 0.000 0.404 345 G N 2.407 111.127 108.800 -0.134 0.000 2.349 345 G HA2 0.300 4.258 3.960 -0.003 0.000 0.294 345 G HA3 0.300 4.258 3.960 -0.003 0.000 0.294 345 G C -2.156 172.638 174.900 -0.177 0.000 1.380 345 G CA -0.663 44.389 45.100 -0.080 0.000 0.811 345 G HN 0.298 nan 8.290 nan 0.000 0.519 346 Y N 0.199 120.472 120.300 -0.046 0.000 2.320 346 Y HA 0.414 4.962 4.550 -0.003 0.000 0.324 346 Y C 1.389 177.264 175.900 -0.042 0.000 1.190 346 Y CA 0.116 58.190 58.100 -0.043 0.000 1.215 346 Y CB 1.959 40.381 38.460 -0.064 0.000 1.221 346 Y HN 0.691 nan 8.280 nan 0.000 0.486 347 D N 1.050 121.509 120.400 0.097 0.000 2.149 347 D HA -0.010 4.628 4.640 -0.003 0.000 0.206 347 D C -0.389 175.946 176.300 0.058 0.000 0.967 347 D CA 1.436 55.469 54.000 0.055 0.000 0.848 347 D CB 0.369 41.193 40.800 0.040 0.000 0.998 347 D HN 0.501 nan 8.370 nan 0.000 0.474 348 K N -0.497 119.957 120.400 0.089 0.000 2.469 348 K HA 0.531 4.849 4.320 -0.003 0.000 0.254 348 K C -1.419 175.148 176.600 -0.055 0.000 0.939 348 K CA -0.775 55.502 56.287 -0.017 0.000 0.812 348 K CB 2.878 35.439 32.500 0.102 0.000 1.301 348 K HN -0.023 nan 8.250 nan 0.000 0.433 349 L N 3.439 124.430 121.223 -0.386 0.000 2.441 349 L HA 0.545 4.883 4.340 -0.003 0.000 0.270 349 L C -1.853 174.631 176.870 -0.643 0.000 0.973 349 L CA -0.611 53.961 54.840 -0.446 0.000 0.842 349 L CB 0.716 42.444 42.059 -0.551 0.000 1.239 349 L HN 0.544 nan 8.230 nan 0.000 0.406 350 F N 4.649 124.466 119.950 -0.222 0.000 2.520 350 F HA 0.486 5.012 4.527 -0.003 0.000 0.322 350 F C -0.306 175.347 175.800 -0.244 0.000 1.103 350 F CA -0.734 57.155 58.000 -0.186 0.000 0.926 350 F CB 1.853 40.780 39.000 -0.122 0.000 1.154 350 F HN 0.192 nan 8.300 nan 0.000 0.453 351 L N 2.383 123.557 121.223 -0.081 0.000 2.375 351 L HA 0.642 4.980 4.340 -0.003 0.000 0.271 351 L C 0.332 177.136 176.870 -0.111 0.000 1.107 351 L CA 0.397 55.116 54.840 -0.202 0.000 0.806 351 L CB 1.040 42.866 42.059 -0.388 0.000 1.146 351 L HN 0.832 nan 8.230 nan 0.000 0.447 352 S N 0.000 115.623 115.700 -0.128 0.000 2.498 352 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 352 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 352 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 352 S HN 0.000 nan 8.310 nan 0.000 0.517