REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2rfc_1_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 0.000 176.816 176.870 -0.090 0.000 1.165 12 L CA 0.000 54.769 54.840 -0.118 0.000 0.813 12 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 13 N N 0.103 118.728 118.700 -0.125 0.000 3.091 13 N HA 0.422 5.186 4.740 0.039 0.000 0.329 13 N C -1.466 174.077 175.510 0.054 0.000 1.430 13 N CA -0.904 52.120 53.050 -0.043 0.000 0.755 13 N CB 1.864 40.306 38.487 -0.076 0.000 1.626 13 N HN 0.574 nan 8.380 nan 0.000 0.614 14 D N 1.654 122.094 120.400 0.067 0.000 2.345 14 D HA 0.168 4.832 4.640 0.039 0.000 0.247 14 D C -2.166 174.252 176.300 0.197 0.000 1.108 14 D CA -0.710 53.355 54.000 0.109 0.000 0.894 14 D CB 0.869 41.719 40.800 0.083 0.000 1.203 14 D HN 0.322 nan 8.370 nan 0.000 0.430 15 P HA -0.068 nan 4.420 nan 0.000 0.256 15 P C -0.234 177.431 177.300 0.609 0.000 1.173 15 P CA 0.103 63.425 63.100 0.369 0.000 0.768 15 P CB 0.206 32.059 31.700 0.255 0.000 0.758 16 V N 1.849 122.013 119.914 0.417 0.000 2.630 16 V HA 0.408 4.552 4.120 0.039 0.000 0.305 16 V C 0.277 176.317 176.094 -0.090 0.000 1.046 16 V CA -0.903 61.526 62.300 0.214 0.000 0.934 16 V CB 1.774 33.648 31.823 0.084 0.000 1.003 16 V HN 0.563 nan 8.190 nan 0.000 0.451 17 H N 4.628 123.299 119.070 -0.664 0.000 2.604 17 H HA 0.543 5.123 4.556 0.040 0.000 0.306 17 H C -1.333 173.859 175.328 -0.226 0.000 1.075 17 H CA -0.110 55.439 56.048 -0.831 0.000 1.357 17 H CB 1.216 30.121 29.762 -1.427 0.000 1.426 17 H HN 0.863 nan 8.280 nan 0.000 0.470 18 Y N 1.847 121.968 120.300 -0.298 0.000 2.705 18 Y HA 0.217 4.791 4.550 0.040 0.000 0.332 18 Y C 0.285 176.111 175.900 -0.125 0.000 1.221 18 Y CA -1.937 56.110 58.100 -0.089 0.000 1.059 18 Y CB 0.017 38.448 38.460 -0.049 0.000 1.298 18 Y HN 0.541 nan 8.280 nan 0.000 0.459 19 D N 0.815 121.296 120.400 0.134 0.000 3.028 19 D HA -0.122 4.542 4.640 0.039 0.000 0.218 19 D C 1.028 177.386 176.300 0.097 0.000 1.190 19 D CA 3.078 57.106 54.000 0.046 0.000 0.875 19 D CB -1.162 39.615 40.800 -0.038 0.000 1.080 19 D HN 1.826 nan 8.370 nan 0.000 0.390 20 G N -1.580 107.224 108.800 0.006 0.000 2.526 20 G HA2 0.359 4.343 3.960 0.039 0.000 0.225 20 G HA3 0.359 4.343 3.960 0.039 0.000 0.225 20 G C 0.013 174.801 174.900 -0.187 0.000 1.120 20 G CA 0.235 45.311 45.100 -0.039 0.000 0.904 20 G HN 1.401 nan 8.290 nan 0.000 0.498 21 A N -1.215 121.231 122.820 -0.623 0.000 2.606 21 A HA 0.534 4.878 4.320 0.039 0.000 0.303 21 A C -0.762 176.491 177.584 -0.552 0.000 0.981 21 A CA -0.450 51.340 52.037 -0.411 0.000 0.742 21 A CB 0.174 19.045 19.000 -0.216 0.000 1.229 21 A HN 1.313 nan 8.150 nan 0.000 0.401 22 W N 2.749 123.870 121.300 -0.299 0.000 2.272 22 W HA 0.587 5.270 4.660 0.039 0.000 0.318 22 W C 0.718 177.012 176.519 -0.376 0.000 1.255 22 W CA 0.505 57.735 57.345 -0.192 0.000 1.200 22 W CB 0.668 30.125 29.460 -0.006 0.000 1.170 22 W HN 0.585 nan 8.180 nan 0.000 0.549 23 H N 1.462 120.554 119.070 0.036 0.000 2.479 23 H HA 0.565 5.145 4.556 0.039 0.000 0.335 23 H C -0.739 174.463 175.328 -0.211 0.000 1.142 23 H CA -0.789 55.178 56.048 -0.135 0.000 1.234 23 H CB 1.867 31.466 29.762 -0.272 0.000 1.503 23 H HN 0.068 nan 8.280 nan 0.000 0.510 24 V N 3.531 123.265 119.914 -0.300 0.000 2.482 24 V HA 0.091 4.234 4.120 0.039 0.000 0.295 24 V C -0.861 175.003 176.094 -0.383 0.000 1.026 24 V CA -0.697 61.461 62.300 -0.237 0.000 0.856 24 V CB 0.912 32.659 31.823 -0.126 0.000 1.001 24 V HN 0.725 nan 8.190 nan 0.000 0.424 25 Y N 2.058 122.369 120.300 0.017 0.000 2.660 25 Y HA 0.462 5.036 4.550 0.040 0.000 0.254 25 Y C 0.658 176.565 175.900 0.012 0.000 1.176 25 Y CA -0.744 57.358 58.100 0.004 0.000 1.195 25 Y CB 0.527 38.938 38.460 -0.082 0.000 1.190 25 Y HN 0.405 nan 8.280 nan 0.000 0.535 26 K N -0.141 120.323 120.400 0.107 0.000 2.376 26 K HA 0.162 4.506 4.320 0.039 0.000 0.257 26 K C -0.128 176.475 176.600 0.006 0.000 0.939 26 K CA -0.900 55.430 56.287 0.071 0.000 0.809 26 K CB 1.559 34.093 32.500 0.057 0.000 1.121 26 K HN 0.051 nan 8.250 nan 0.000 0.425 27 Y N 2.676 122.877 120.300 -0.164 0.000 2.096 27 Y HA -0.411 4.162 4.550 0.038 0.000 0.278 27 Y C 2.428 178.103 175.900 -0.375 0.000 1.192 27 Y CA 2.668 60.565 58.100 -0.338 0.000 1.143 27 Y CB 0.073 38.139 38.460 -0.657 0.000 0.963 27 Y HN 0.760 nan 8.280 nan 0.000 0.505 28 S N -0.797 114.845 115.700 -0.096 0.000 2.368 28 S HA -0.183 4.311 4.470 0.039 0.000 0.224 28 S C 1.676 176.228 174.600 -0.079 0.000 1.029 28 S CA 1.457 59.625 58.200 -0.054 0.000 0.988 28 S CB -0.478 62.769 63.200 0.079 0.000 0.838 28 S HN 0.534 nan 8.310 nan 0.000 0.462 29 D N 1.284 121.622 120.400 -0.103 0.000 2.162 29 D HA 0.050 4.714 4.640 0.039 0.000 0.203 29 D C 2.211 178.406 176.300 -0.175 0.000 0.967 29 D CA 0.854 54.759 54.000 -0.159 0.000 0.840 29 D CB -0.460 40.255 40.800 -0.143 0.000 0.972 29 D HN 0.339 nan 8.370 nan 0.000 0.482 30 V N 1.343 121.146 119.914 -0.185 0.000 2.229 30 V HA -0.232 3.912 4.120 0.039 0.000 0.243 30 V C 2.522 178.460 176.094 -0.259 0.000 1.042 30 V CA 1.587 63.755 62.300 -0.219 0.000 1.000 30 V CB -0.473 31.224 31.823 -0.210 0.000 0.637 30 V HN 0.121 nan 8.190 nan 0.000 0.446 31 K N -0.843 119.336 120.400 -0.368 0.000 2.144 31 K HA -0.312 4.031 4.320 0.039 0.000 0.209 31 K C 2.307 178.787 176.600 -0.200 0.000 1.047 31 K CA 2.091 58.154 56.287 -0.374 0.000 0.927 31 K CB -0.303 31.878 32.500 -0.531 0.000 0.716 31 K HN 0.654 nan 8.250 nan 0.000 0.454 32 H N -0.080 118.833 119.070 -0.260 0.000 2.372 32 H HA -0.030 4.550 4.556 0.040 0.000 0.301 32 H C 1.950 177.073 175.328 -0.342 0.000 1.065 32 H CA 1.429 57.338 56.048 -0.232 0.000 1.364 32 H CB -0.158 29.489 29.762 -0.191 0.000 1.406 32 H HN 0.022 nan 8.280 nan 0.000 0.521 33 V N 1.433 121.235 119.914 -0.187 0.000 2.392 33 V HA -0.251 3.893 4.120 0.039 0.000 0.249 33 V C 2.921 178.773 176.094 -0.404 0.000 1.059 33 V CA 1.592 63.533 62.300 -0.598 0.000 1.051 33 V CB -0.525 30.945 31.823 -0.589 0.000 0.658 33 V HN 0.291 nan 8.190 nan 0.000 0.455 34 L N -1.700 119.374 121.223 -0.248 0.000 2.049 34 L HA -0.104 4.260 4.340 0.039 0.000 0.203 34 L C 2.556 179.349 176.870 -0.128 0.000 1.074 34 L CA 1.075 55.825 54.840 -0.150 0.000 0.749 34 L CB -0.573 41.408 42.059 -0.130 0.000 0.907 34 L HN 0.229 nan 8.230 nan 0.000 0.439 35 M N -0.246 119.252 119.600 -0.170 0.000 2.255 35 M HA -0.155 4.349 4.480 0.039 0.000 0.259 35 M C 0.293 176.498 176.300 -0.158 0.000 1.071 35 M CA 1.300 56.505 55.300 -0.159 0.000 1.074 35 M CB -1.065 31.423 32.600 -0.187 0.000 1.384 35 M HN 0.257 nan 8.290 nan 0.000 0.415 36 N N 2.102 120.685 118.700 -0.195 0.000 2.609 36 N HA 0.069 4.832 4.740 0.039 0.000 0.234 36 N C 0.162 175.705 175.510 0.055 0.000 1.001 36 N CA -0.011 52.984 53.050 -0.091 0.000 0.926 36 N CB 0.806 39.221 38.487 -0.119 0.000 1.130 36 N HN 0.355 nan 8.380 nan 0.000 0.510 37 D N 0.815 121.245 120.400 0.049 0.000 2.366 37 D HA -0.018 4.645 4.640 0.039 0.000 0.205 37 D C 0.679 177.041 176.300 0.104 0.000 1.022 37 D CA 0.339 54.399 54.000 0.099 0.000 0.868 37 D CB 0.420 41.257 40.800 0.063 0.000 0.953 37 D HN 0.089 nan 8.370 nan 0.000 0.514 38 K N 0.822 121.266 120.400 0.074 0.000 2.155 38 K HA 0.133 4.477 4.320 0.039 0.000 0.203 38 K C 2.133 178.771 176.600 0.062 0.000 1.052 38 K CA 0.665 56.987 56.287 0.057 0.000 0.948 38 K CB -0.053 32.468 32.500 0.034 0.000 0.728 38 K HN 0.274 nan 8.250 nan 0.000 0.448 39 I N -1.301 119.334 120.570 0.108 0.000 2.628 39 I HA 0.006 4.200 4.170 0.039 0.000 0.255 39 I C 0.116 176.204 176.117 -0.049 0.000 1.119 39 I CA 0.419 61.756 61.300 0.062 0.000 1.448 39 I CB 0.169 38.289 38.000 0.200 0.000 1.133 39 I HN -0.100 nan 8.210 nan 0.000 0.438 40 F N 1.912 121.871 119.950 0.014 0.000 2.387 40 F HA 0.293 4.844 4.527 0.040 0.000 0.332 40 F C 0.977 176.799 175.800 0.038 0.000 1.174 40 F CA -0.705 57.305 58.000 0.018 0.000 1.257 40 F CB 0.267 39.261 39.000 -0.011 0.000 1.569 40 F HN -0.203 nan 8.300 nan 0.000 0.554 41 S N 0.993 116.784 115.700 0.152 0.000 2.737 41 S HA -0.066 4.428 4.470 0.039 0.000 0.315 41 S C 1.474 176.199 174.600 0.208 0.000 1.236 41 S CA 0.274 58.576 58.200 0.171 0.000 1.093 41 S CB 0.254 63.542 63.200 0.147 0.000 0.832 41 S HN 0.669 nan 8.310 nan 0.000 0.507 42 S N 4.002 119.808 115.700 0.176 0.000 2.603 42 S HA 0.011 4.505 4.470 0.039 0.000 0.229 42 S C 0.453 175.165 174.600 0.186 0.000 0.972 42 S CA -0.214 58.033 58.200 0.077 0.000 0.935 42 S CB -0.318 62.779 63.200 -0.170 0.000 0.769 42 S HN 0.722 nan 8.310 nan 0.000 0.536 43 N N 2.451 121.310 118.700 0.264 0.000 2.372 43 N HA 0.318 5.081 4.740 0.039 0.000 0.291 43 N C -3.102 172.536 175.510 0.215 0.000 1.024 43 N CA -2.004 51.186 53.050 0.234 0.000 0.873 43 N CB 1.967 40.539 38.487 0.142 0.000 1.206 43 N HN 0.019 nan 8.380 nan 0.000 0.486 44 P HA 0.121 nan 4.420 nan 0.000 0.241 44 P C 1.058 178.146 177.300 -0.355 0.000 1.760 44 P CA -0.136 62.643 63.100 -0.535 0.000 1.081 44 P CB -0.441 31.023 31.700 -0.395 0.000 1.975 45 G N 3.134 111.788 108.800 -0.244 0.000 2.803 45 G HA2 -0.371 3.612 3.960 0.039 0.000 0.227 45 G HA3 -0.371 3.612 3.960 0.039 0.000 0.227 45 G C 1.286 176.088 174.900 -0.163 0.000 1.129 45 G CA 0.789 45.800 45.100 -0.149 0.000 0.755 45 G HN 0.404 nan 8.290 nan 0.000 0.634 46 N N 0.107 118.660 118.700 -0.246 0.000 1.972 46 N HA 0.159 4.922 4.740 0.039 0.000 0.237 46 N C 0.184 175.582 175.510 -0.186 0.000 1.170 46 N CA 0.217 53.145 53.050 -0.204 0.000 0.986 46 N CB 0.264 38.605 38.487 -0.242 0.000 1.289 46 N HN 0.226 nan 8.380 nan 0.000 0.449 47 R N -0.989 119.390 120.500 -0.202 0.000 2.584 47 R HA 0.267 4.631 4.340 0.039 0.000 0.276 47 R C -0.700 175.548 176.300 -0.087 0.000 1.046 47 R CA -0.560 55.468 56.100 -0.120 0.000 0.906 47 R CB 1.659 31.923 30.300 -0.060 0.000 1.215 47 R HN 0.486 nan 8.270 nan 0.000 0.449 48 Y N 0.272 120.488 120.300 -0.141 0.000 2.965 48 Y HA 0.242 4.816 4.550 0.039 0.000 0.242 48 Y C 0.178 176.023 175.900 -0.091 0.000 1.078 48 Y CA 0.184 58.211 58.100 -0.121 0.000 1.288 48 Y CB 0.526 38.874 38.460 -0.185 0.000 1.459 48 Y HN 0.743 nan 8.280 nan 0.000 0.438 54 I N 0.005 120.558 120.570 -0.029 0.000 3.468 54 I HA 0.856 5.050 4.170 0.039 0.000 0.276 54 I C 1.307 177.345 176.117 -0.131 0.000 1.182 54 I CA -0.102 61.170 61.300 -0.046 0.000 0.881 54 I CB 0.189 38.188 38.000 -0.001 0.000 1.609 54 I HN 1.576 nan 8.210 nan 0.000 0.780 55 S N 0.043 115.661 115.700 -0.136 0.000 3.613 55 S HA -0.243 4.251 4.470 0.039 0.000 0.631 55 S C 0.598 175.058 174.600 -0.232 0.000 2.436 55 S CA 0.886 58.950 58.200 -0.227 0.000 3.105 55 S CB -1.648 61.296 63.200 -0.427 0.000 0.305 55 S HN 1.411 nan 8.310 nan 0.000 1.433 56 F N 1.148 121.021 119.950 -0.128 0.000 2.754 56 F HA 0.450 4.999 4.527 0.037 0.000 0.303 56 F C 1.552 177.437 175.800 0.143 0.000 1.196 56 F CA 0.609 58.555 58.000 -0.089 0.000 1.416 56 F CB -0.537 38.399 39.000 -0.107 0.000 1.092 56 F HN 0.442 nan 8.300 nan 0.000 0.541 57 I N 0.811 121.447 120.570 0.111 0.000 3.462 57 I HA -0.059 4.135 4.170 0.039 0.000 0.290 57 I C 1.451 177.683 176.117 0.193 0.000 1.236 57 I CA 1.033 62.480 61.300 0.244 0.000 1.418 57 I CB 0.061 38.059 38.000 -0.004 0.000 1.102 57 I HN 0.312 nan 8.210 nan 0.000 0.441 58 T N -1.802 112.838 114.554 0.144 0.000 3.134 58 T HA 0.332 4.706 4.350 0.039 0.000 0.260 58 T C 0.451 175.257 174.700 0.176 0.000 1.027 58 T CA -0.261 61.912 62.100 0.122 0.000 0.913 58 T CB -0.054 68.850 68.868 0.061 0.000 1.046 58 T HN 0.041 nan 8.240 nan 0.000 0.553 59 M N 1.828 121.598 119.600 0.284 0.000 2.359 59 M HA 0.461 4.965 4.480 0.039 0.000 0.322 59 M C -0.696 175.826 176.300 0.369 0.000 1.166 59 M CA -0.394 55.057 55.300 0.251 0.000 1.067 59 M CB 1.149 33.855 32.600 0.176 0.000 1.523 59 M HN -0.005 nan 8.290 nan 0.000 0.467 60 D N 0.457 121.007 120.400 0.250 0.000 2.268 60 D HA 0.231 4.894 4.640 0.039 0.000 0.249 60 D C 0.589 176.988 176.300 0.165 0.000 1.008 60 D CA -0.051 54.074 54.000 0.207 0.000 0.939 60 D CB 1.064 41.951 40.800 0.145 0.000 1.170 60 D HN 0.647 nan 8.370 nan 0.000 0.468 61 N N 1.218 119.965 118.700 0.077 0.000 1.876 61 N HA -0.247 4.517 4.740 0.039 0.000 0.139 61 N C -1.116 174.435 175.510 0.068 0.000 0.592 61 N CA 2.945 56.010 53.050 0.024 0.000 0.827 61 N CB -0.514 37.991 38.487 0.029 0.000 0.828 61 N HN 0.406 nan 8.380 nan 0.000 1.260 62 P HA -0.065 nan 4.420 nan 0.000 0.216 62 P C 1.082 178.454 177.300 0.120 0.000 1.156 62 P CA 1.462 64.612 63.100 0.085 0.000 0.855 62 P CB -0.129 31.611 31.700 0.067 0.000 0.786 63 E N -0.760 119.528 120.200 0.147 0.000 2.107 63 E HA -0.232 4.142 4.350 0.039 0.000 0.191 63 E C 2.274 179.023 176.600 0.250 0.000 0.982 63 E CA 0.481 56.998 56.400 0.196 0.000 0.809 63 E CB -0.564 29.246 29.700 0.183 0.000 0.756 63 E HN 0.220 nan 8.360 nan 0.000 0.459 64 H N 1.887 121.026 119.070 0.115 0.000 2.257 64 H HA -0.244 4.335 4.556 0.037 0.000 0.292 64 H C 2.135 177.499 175.328 0.060 0.000 1.075 64 H CA 2.517 58.618 56.048 0.089 0.000 1.212 64 H CB -0.297 29.441 29.762 -0.040 0.000 1.354 64 H HN 0.125 nan 8.280 nan 0.000 0.497 65 K N 0.602 121.125 120.400 0.205 0.000 2.127 65 K HA -0.198 4.146 4.320 0.039 0.000 0.208 65 K C 2.205 178.790 176.600 -0.024 0.000 1.047 65 K CA 2.120 58.450 56.287 0.072 0.000 0.927 65 K CB -0.089 32.473 32.500 0.103 0.000 0.716 65 K HN 0.542 nan 8.250 nan 0.000 0.450 66 E N -0.610 119.619 120.200 0.048 0.000 2.085 66 E HA -0.192 4.182 4.350 0.039 0.000 0.194 66 E C 1.922 178.503 176.600 -0.031 0.000 0.994 66 E CA 1.445 57.856 56.400 0.018 0.000 0.801 66 E CB -0.175 29.561 29.700 0.060 0.000 0.743 66 E HN 0.319 nan 8.360 nan 0.000 0.453 67 F N 0.663 120.570 119.950 -0.071 0.000 2.149 67 F HA -0.015 4.534 4.527 0.037 0.000 0.294 67 F C 2.591 178.293 175.800 -0.164 0.000 1.095 67 F CA 1.017 59.030 58.000 0.022 0.000 1.276 67 F CB -0.093 39.053 39.000 0.244 0.000 1.023 67 F HN -0.171 nan 8.300 nan 0.000 0.480 68 R N 0.509 120.692 120.500 -0.528 0.000 2.152 68 R HA -0.161 4.203 4.340 0.039 0.000 0.232 68 R C 1.664 177.787 176.300 -0.295 0.000 1.117 68 R CA 1.684 57.193 56.100 -0.984 0.000 0.981 68 R CB -0.402 29.232 30.300 -1.109 0.000 0.870 68 R HN 0.147 nan 8.270 nan 0.000 0.451 69 D N 0.814 121.121 120.400 -0.155 0.000 2.092 69 D HA -0.195 4.469 4.640 0.039 0.000 0.193 69 D C 1.883 178.192 176.300 0.015 0.000 0.994 69 D CA 1.848 55.813 54.000 -0.058 0.000 0.828 69 D CB -0.287 40.480 40.800 -0.055 0.000 0.963 69 D HN 0.300 nan 8.370 nan 0.000 0.450 70 I N 1.053 121.632 120.570 0.014 0.000 2.103 70 I HA -0.373 3.821 4.170 0.039 0.000 0.241 70 I C 2.399 178.684 176.117 0.279 0.000 1.036 70 I CA 2.015 63.352 61.300 0.062 0.000 1.300 70 I CB -0.724 37.209 38.000 -0.112 0.000 1.010 70 I HN 0.041 nan 8.210 nan 0.000 0.406 71 S N 0.816 116.777 115.700 0.435 0.000 2.478 71 S HA 0.191 4.685 4.470 0.039 0.000 0.222 71 S C 2.183 177.188 174.600 0.674 0.000 1.008 71 S CA 0.341 58.972 58.200 0.718 0.000 0.928 71 S CB -0.199 63.550 63.200 0.914 0.000 0.781 71 S HN 0.433 nan 8.310 nan 0.000 0.518 72 A N 3.704 126.748 122.820 0.374 0.000 1.954 72 A HA -0.140 4.204 4.320 0.039 0.000 0.222 72 A C 0.519 178.176 177.584 0.122 0.000 1.199 72 A CA 2.142 54.317 52.037 0.231 0.000 0.657 72 A CB -1.956 17.082 19.000 0.064 0.000 0.823 72 A HN 0.660 nan 8.150 nan 0.000 0.463 73 P HA -0.073 nan 4.420 nan 0.000 0.233 73 P C 0.522 177.579 177.300 -0.404 0.000 1.167 73 P CA 0.827 63.748 63.100 -0.299 0.000 0.770 73 P CB -0.253 31.168 31.700 -0.466 0.000 0.837 74 Y N -1.718 118.525 120.300 -0.095 0.000 2.544 74 Y HA 0.141 4.717 4.550 0.043 0.000 0.286 74 Y C 1.391 176.916 175.900 -0.624 0.000 1.141 74 Y CA 0.455 58.330 58.100 -0.375 0.000 1.299 74 Y CB -0.582 37.557 38.460 -0.535 0.000 1.030 74 Y HN -0.163 nan 8.280 nan 0.000 0.543 75 F N -0.731 119.289 119.950 0.118 0.000 2.654 75 F HA 0.262 4.812 4.527 0.037 0.000 0.303 75 F C 0.176 175.993 175.800 0.027 0.000 1.099 75 F CA -0.650 57.389 58.000 0.066 0.000 1.270 75 F CB -0.030 39.007 39.000 0.063 0.000 1.024 75 F HN -0.207 nan 8.300 nan 0.000 0.548 76 L N 2.319 123.603 121.223 0.102 0.000 2.416 76 L HA 0.102 4.466 4.340 0.039 0.000 0.272 76 L C -1.062 175.842 176.870 0.058 0.000 1.161 76 L CA -1.542 53.336 54.840 0.064 0.000 0.845 76 L CB 0.483 42.550 42.059 0.013 0.000 1.119 76 L HN -0.091 nan 8.230 nan 0.000 0.464 77 P HA -0.348 nan 4.420 nan 0.000 0.218 77 P C 1.711 179.045 177.300 0.058 0.000 1.132 77 P CA 2.244 65.379 63.100 0.057 0.000 0.968 77 P CB 0.039 31.767 31.700 0.046 0.000 0.783 78 S N -1.330 114.396 115.700 0.043 0.000 2.380 78 S HA -0.249 4.245 4.470 0.039 0.000 0.229 78 S C 1.825 176.456 174.600 0.052 0.000 1.043 78 S CA 1.529 59.753 58.200 0.040 0.000 1.038 78 S CB -1.057 62.156 63.200 0.021 0.000 0.872 78 S HN 0.055 nan 8.310 nan 0.000 0.456 79 K N 0.832 121.259 120.400 0.046 0.000 2.062 79 K HA 0.209 4.553 4.320 0.039 0.000 0.205 79 K C 2.089 178.768 176.600 0.132 0.000 1.051 79 K CA 0.769 57.095 56.287 0.065 0.000 0.941 79 K CB -0.905 31.604 32.500 0.014 0.000 0.719 79 K HN 0.415 nan 8.250 nan 0.000 0.440 80 I N 2.401 123.031 120.570 0.100 0.000 2.252 80 I HA -0.239 3.955 4.170 0.039 0.000 0.245 80 I C 1.859 178.101 176.117 0.208 0.000 1.102 80 I CA 1.073 62.440 61.300 0.111 0.000 1.385 80 I CB -0.517 37.528 38.000 0.076 0.000 1.064 80 I HN 0.177 nan 8.210 nan 0.000 0.414 81 N N 0.576 119.369 118.700 0.154 0.000 2.430 81 N HA -0.207 4.557 4.740 0.039 0.000 0.186 81 N C 1.229 176.838 175.510 0.164 0.000 1.032 81 N CA 1.099 54.238 53.050 0.148 0.000 0.893 81 N CB -0.324 38.223 38.487 0.100 0.000 0.957 81 N HN 0.318 nan 8.380 nan 0.000 0.442 82 D N -0.909 119.600 120.400 0.182 0.000 2.390 82 D HA -0.115 4.549 4.640 0.039 0.000 0.235 82 D C 0.033 176.361 176.300 0.046 0.000 1.040 82 D CA 0.609 54.668 54.000 0.099 0.000 0.923 82 D CB 0.079 40.920 40.800 0.068 0.000 0.886 82 D HN 0.506 nan 8.370 nan 0.000 0.532 83 Y N -0.208 120.130 120.300 0.063 0.000 2.527 83 Y HA 0.118 4.675 4.550 0.011 0.000 0.247 83 Y C 1.913 177.902 175.900 0.148 0.000 1.138 83 Y CA -0.628 57.539 58.100 0.112 0.000 1.228 83 Y CB 0.395 38.928 38.460 0.122 0.000 1.252 83 Y HN -0.232 nan 8.280 nan 0.000 0.531 84 K N 0.942 121.479 120.400 0.228 0.000 2.117 84 K HA -0.320 4.023 4.320 0.039 0.000 0.215 84 K C 0.740 177.424 176.600 0.140 0.000 1.053 84 K CA 2.701 59.084 56.287 0.161 0.000 0.935 84 K CB -0.055 32.510 32.500 0.109 0.000 0.719 84 K HN 0.297 nan 8.250 nan 0.000 0.460 85 D N -0.557 119.918 120.400 0.125 0.000 2.087 85 D HA -0.126 4.538 4.640 0.039 0.000 0.201 85 D C 1.544 177.916 176.300 0.119 0.000 0.980 85 D CA 1.283 55.341 54.000 0.096 0.000 0.849 85 D CB -0.469 40.374 40.800 0.072 0.000 1.001 85 D HN 0.229 nan 8.370 nan 0.000 0.452 86 F N 1.479 121.455 119.950 0.044 0.000 2.101 86 F HA -0.332 4.216 4.527 0.035 0.000 0.298 86 F C 1.844 177.694 175.800 0.084 0.000 1.076 86 F CA 1.526 59.564 58.000 0.063 0.000 1.248 86 F CB -0.380 38.676 39.000 0.094 0.000 0.999 86 F HN -0.018 nan 8.300 nan 0.000 0.488 87 I N -0.001 120.596 120.570 0.044 0.000 2.072 87 I HA -0.312 3.881 4.170 0.039 0.000 0.235 87 I C 2.486 178.525 176.117 -0.130 0.000 1.058 87 I CA 2.005 63.263 61.300 -0.069 0.000 1.320 87 I CB -0.948 37.113 38.000 0.101 0.000 1.047 87 I HN 0.174 nan 8.210 nan 0.000 0.397 88 E N 0.708 120.890 120.200 -0.031 0.000 2.219 88 E HA -0.299 4.075 4.350 0.039 0.000 0.198 88 E C 2.064 178.623 176.600 -0.069 0.000 0.998 88 E CA 1.330 57.718 56.400 -0.021 0.000 0.818 88 E CB -0.004 29.704 29.700 0.013 0.000 0.741 88 E HN 0.434 nan 8.360 nan 0.000 0.477 89 E N -0.340 119.785 120.200 -0.126 0.000 2.017 89 E HA -0.186 4.187 4.350 0.039 0.000 0.193 89 E C 1.860 178.335 176.600 -0.208 0.000 0.997 89 E CA 1.886 58.195 56.400 -0.152 0.000 0.804 89 E CB -0.024 29.568 29.700 -0.179 0.000 0.757 89 E HN 0.148 nan 8.360 nan 0.000 0.448 90 T N 0.507 114.830 114.554 -0.385 0.000 2.746 90 T HA -0.128 4.246 4.350 0.039 0.000 0.267 90 T C 2.104 176.715 174.700 -0.148 0.000 1.039 90 T CA 1.425 63.323 62.100 -0.338 0.000 1.142 90 T CB -0.277 68.280 68.868 -0.518 0.000 0.866 90 T HN 0.139 nan 8.240 nan 0.000 0.444 91 S N 1.776 117.417 115.700 -0.099 0.000 2.365 91 S HA -0.194 4.300 4.470 0.039 0.000 0.225 91 S C 2.045 176.695 174.600 0.084 0.000 1.039 91 S CA 1.081 59.310 58.200 0.049 0.000 1.033 91 S CB -0.650 62.602 63.200 0.086 0.000 0.887 91 S HN 0.524 nan 8.310 nan 0.000 0.447 92 N N 1.833 120.539 118.700 0.010 0.000 2.007 92 N HA -0.208 4.556 4.740 0.039 0.000 0.197 92 N C 1.049 176.556 175.510 -0.006 0.000 1.050 92 N CA 2.115 55.163 53.050 -0.004 0.000 0.856 92 N CB -0.491 37.986 38.487 -0.017 0.000 1.050 92 N HN 0.339 nan 8.380 nan 0.000 0.423 93 D N 1.312 121.704 120.400 -0.014 0.000 2.116 93 D HA -0.182 4.481 4.640 0.039 0.000 0.193 93 D C 2.278 178.585 176.300 0.012 0.000 0.998 93 D CA 0.870 54.866 54.000 -0.007 0.000 0.836 93 D CB -0.818 39.971 40.800 -0.018 0.000 0.951 93 D HN 0.382 nan 8.370 nan 0.000 0.449 94 L N -0.126 121.122 121.223 0.041 0.000 1.961 94 L HA -0.117 4.247 4.340 0.039 0.000 0.210 94 L C 2.335 179.266 176.870 0.102 0.000 1.072 94 L CA 0.696 55.602 54.840 0.109 0.000 0.749 94 L CB -0.425 41.738 42.059 0.173 0.000 0.889 94 L HN -0.003 nan 8.230 nan 0.000 0.432 95 I N -0.199 120.416 120.570 0.076 0.000 3.528 95 I HA -0.141 4.053 4.170 0.039 0.000 0.298 95 I C 2.019 177.916 176.117 -0.367 0.000 1.281 95 I CA 0.936 62.082 61.300 -0.257 0.000 1.269 95 I CB -0.615 37.162 38.000 -0.372 0.000 1.013 95 I HN 0.139 nan 8.210 nan 0.000 0.512 96 K N 0.251 120.566 120.400 -0.142 0.000 1.975 96 K HA -0.134 4.209 4.320 0.039 0.000 0.210 96 K C 1.806 178.384 176.600 -0.036 0.000 1.041 96 K CA 1.583 57.830 56.287 -0.068 0.000 0.942 96 K CB -0.087 32.408 32.500 -0.009 0.000 0.729 96 K HN 0.533 nan 8.250 nan 0.000 0.439 97 N N 0.146 118.838 118.700 -0.013 0.000 2.284 97 N HA -0.061 4.703 4.740 0.039 0.000 0.210 97 N C 0.835 176.350 175.510 0.009 0.000 1.029 97 N CA 0.745 53.811 53.050 0.027 0.000 1.039 97 N CB 0.124 38.633 38.487 0.035 0.000 1.268 97 N HN 0.208 nan 8.380 nan 0.000 0.546 98 I N 1.277 121.860 120.570 0.021 0.000 5.239 98 I HA -0.271 3.923 4.170 0.039 0.000 0.126 98 I C -1.319 174.837 176.117 0.066 0.000 1.406 98 I CA 0.426 61.744 61.300 0.031 0.000 2.630 98 I CB -0.767 37.237 38.000 0.008 0.000 2.481 98 I HN 0.370 nan 8.210 nan 0.000 0.319 99 D N 1.763 122.222 120.400 0.098 0.000 2.229 99 D HA 0.182 4.846 4.640 0.039 0.000 0.249 99 D C 1.055 177.419 176.300 0.105 0.000 1.027 99 D CA -0.222 53.865 54.000 0.145 0.000 0.923 99 D CB 0.906 41.805 40.800 0.165 0.000 1.174 99 D HN 0.360 nan 8.370 nan 0.000 0.443 100 N N 0.372 119.132 118.700 0.100 0.000 2.805 100 N HA -0.214 4.549 4.740 0.039 0.000 0.241 100 N C -0.260 175.348 175.510 0.163 0.000 1.007 100 N CA 1.336 54.447 53.050 0.101 0.000 0.961 100 N CB -0.535 37.996 38.487 0.073 0.000 1.121 100 N HN 0.514 nan 8.380 nan 0.000 0.600 101 K N 1.056 121.534 120.400 0.131 0.000 2.090 101 K HA 0.174 4.518 4.320 0.039 0.000 0.250 101 K C 0.055 176.685 176.600 0.051 0.000 1.004 101 K CA -0.692 55.683 56.287 0.146 0.000 0.919 101 K CB 0.530 33.079 32.500 0.081 0.000 1.045 101 K HN -0.072 nan 8.250 nan 0.000 0.471 102 D N 1.893 122.280 120.400 -0.022 0.000 2.363 102 D HA -0.029 4.635 4.640 0.039 0.000 0.263 102 D C 1.009 177.114 176.300 -0.325 0.000 1.258 102 D CA -0.071 53.589 54.000 -0.566 0.000 0.907 102 D CB 0.378 40.938 40.800 -0.400 0.000 1.107 102 D HN 0.317 nan 8.370 nan 0.000 0.495 103 I N 4.782 125.125 120.570 -0.378 0.000 2.361 103 I HA -0.252 3.942 4.170 0.039 0.000 0.251 103 I C 1.883 177.953 176.117 -0.079 0.000 1.133 103 I CA 0.527 61.716 61.300 -0.185 0.000 1.413 103 I CB -0.722 37.132 38.000 -0.243 0.000 1.073 103 I HN 0.550 nan 8.210 nan 0.000 0.424 104 I N 1.078 121.546 120.570 -0.170 0.000 2.086 104 I HA -0.264 3.930 4.170 0.039 0.000 0.233 104 I C 2.911 179.005 176.117 -0.039 0.000 1.060 104 I CA 1.879 63.132 61.300 -0.079 0.000 1.326 104 I CB -1.623 36.317 38.000 -0.100 0.000 1.067 104 I HN 0.281 nan 8.210 nan 0.000 0.398 105 S N 1.291 116.954 115.700 -0.062 0.000 2.369 105 S HA -0.240 4.253 4.470 0.039 0.000 0.225 105 S C 1.627 176.230 174.600 0.004 0.000 1.043 105 S CA 1.568 59.755 58.200 -0.021 0.000 1.074 105 S CB -0.709 62.483 63.200 -0.013 0.000 0.962 105 S HN 0.453 nan 8.310 nan 0.000 0.433 106 E N -0.585 119.622 120.200 0.013 0.000 2.482 106 E HA 0.135 4.509 4.350 0.039 0.000 0.196 106 E C 0.972 177.641 176.600 0.116 0.000 1.047 106 E CA 0.547 56.978 56.400 0.051 0.000 0.869 106 E CB -0.081 29.648 29.700 0.049 0.000 0.836 106 E HN 0.841 nan 8.360 nan 0.000 0.520 107 Y N -0.337 119.938 120.300 -0.041 0.000 3.266 107 Y HA 0.340 4.915 4.550 0.041 0.000 0.189 107 Y C 2.062 177.953 175.900 -0.014 0.000 0.895 107 Y CA 0.682 58.764 58.100 -0.030 0.000 1.706 107 Y CB -0.536 37.902 38.460 -0.037 0.000 1.449 107 Y HN -0.122 nan 8.280 nan 0.000 0.391 108 A N 0.018 122.832 122.820 -0.011 0.000 1.986 108 A HA -0.144 4.200 4.320 0.039 0.000 0.220 108 A C 1.978 179.503 177.584 -0.100 0.000 1.171 108 A CA 2.454 54.444 52.037 -0.077 0.000 0.640 108 A CB -1.217 17.818 19.000 0.058 0.000 0.811 108 A HN 0.356 nan 8.150 nan 0.000 0.451 109 V N -0.281 119.596 119.914 -0.063 0.000 2.331 109 V HA -0.147 3.996 4.120 0.039 0.000 0.242 109 V C 2.589 178.650 176.094 -0.055 0.000 1.034 109 V CA 1.606 63.884 62.300 -0.036 0.000 1.027 109 V CB -0.697 31.121 31.823 -0.008 0.000 0.667 109 V HN 0.477 nan 8.190 nan 0.000 0.457 110 R N -0.275 120.180 120.500 -0.075 0.000 2.117 110 R HA -0.173 4.190 4.340 0.039 0.000 0.243 110 R C 2.143 178.374 176.300 -0.115 0.000 1.143 110 R CA 1.411 57.468 56.100 -0.071 0.000 0.968 110 R CB -0.931 29.335 30.300 -0.057 0.000 0.863 110 R HN 0.349 nan 8.270 nan 0.000 0.444 111 L N 1.729 122.807 121.223 -0.242 0.000 1.948 111 L HA -0.080 4.283 4.340 0.039 0.000 0.212 111 L C -0.830 175.986 176.870 -0.089 0.000 1.074 111 L CA 2.032 56.730 54.840 -0.236 0.000 0.753 111 L CB -1.241 40.560 42.059 -0.431 0.000 0.888 111 L HN 0.066 nan 8.230 nan 0.000 0.432 112 P HA -0.136 nan 4.420 nan 0.000 0.220 112 P C 1.950 179.273 177.300 0.039 0.000 1.148 112 P CA 1.234 64.340 63.100 0.009 0.000 0.803 112 P CB -0.088 31.623 31.700 0.018 0.000 0.782 113 V N -0.237 119.694 119.914 0.029 0.000 2.913 113 V HA -0.109 4.035 4.120 0.039 0.000 0.260 113 V C 2.016 178.146 176.094 0.060 0.000 1.098 113 V CA 1.607 63.941 62.300 0.056 0.000 1.121 113 V CB -1.039 30.817 31.823 0.055 0.000 0.714 113 V HN 0.078 nan 8.190 nan 0.000 0.487 114 N N -0.093 118.646 118.700 0.066 0.000 2.414 114 N HA 0.044 4.808 4.740 0.039 0.000 0.189 114 N C 1.749 177.385 175.510 0.210 0.000 1.039 114 N CA 1.234 54.359 53.050 0.126 0.000 0.889 114 N CB 0.013 38.566 38.487 0.110 0.000 1.085 114 N HN 0.283 nan 8.380 nan 0.000 0.442 115 I N 2.019 122.727 120.570 0.230 0.000 2.236 115 I HA -0.238 3.956 4.170 0.039 0.000 0.249 115 I C 2.228 178.404 176.117 0.099 0.000 1.102 115 I CA 1.052 62.516 61.300 0.274 0.000 1.365 115 I CB -0.808 37.298 38.000 0.177 0.000 1.051 115 I HN 0.194 nan 8.210 nan 0.000 0.420 116 I N 0.328 120.943 120.570 0.075 0.000 2.400 116 I HA -0.118 4.076 4.170 0.039 0.000 0.248 116 I C 2.563 178.689 176.117 0.014 0.000 1.109 116 I CA 0.961 62.289 61.300 0.047 0.000 1.425 116 I CB -0.527 37.520 38.000 0.078 0.000 1.094 116 I HN 0.113 nan 8.210 nan 0.000 0.425 117 S N 0.853 116.561 115.700 0.012 0.000 2.365 117 S HA -0.230 4.264 4.470 0.039 0.000 0.225 117 S C 2.034 176.592 174.600 -0.070 0.000 1.039 117 S CA 1.503 59.672 58.200 -0.052 0.000 1.033 117 S CB -0.159 63.011 63.200 -0.050 0.000 0.887 117 S HN 0.312 nan 8.310 nan 0.000 0.447 118 K N 1.457 121.830 120.400 -0.047 0.000 2.001 118 K HA 0.077 4.421 4.320 0.039 0.000 0.208 118 K C 1.943 178.487 176.600 -0.093 0.000 1.048 118 K CA 1.222 57.446 56.287 -0.105 0.000 0.932 118 K CB -0.691 31.662 32.500 -0.245 0.000 0.715 118 K HN 0.381 nan 8.250 nan 0.000 0.437 119 I N 1.378 121.879 120.570 -0.114 0.000 2.502 119 I HA -0.300 3.893 4.170 0.039 0.000 0.258 119 I C 2.024 178.077 176.117 -0.107 0.000 1.172 119 I CA 0.951 62.153 61.300 -0.162 0.000 1.430 119 I CB -0.081 37.743 38.000 -0.293 0.000 1.086 119 I HN 0.124 nan 8.210 nan 0.000 0.440 120 L N -0.848 120.325 121.223 -0.082 0.000 2.286 120 L HA 0.260 4.624 4.340 0.039 0.000 0.203 120 L C 1.682 178.468 176.870 -0.140 0.000 1.068 120 L CA 0.939 55.724 54.840 -0.091 0.000 0.811 120 L CB -0.152 41.876 42.059 -0.051 0.000 0.989 120 L HN 0.369 nan 8.230 nan 0.000 0.467 121 G N 0.084 108.799 108.800 -0.141 0.000 2.321 121 G HA2 -0.115 3.869 3.960 0.039 0.000 0.174 121 G HA3 -0.115 3.869 3.960 0.039 0.000 0.174 121 G C 0.089 174.882 174.900 -0.177 0.000 1.008 121 G CA -0.680 44.327 45.100 -0.155 0.000 0.739 121 G HN 0.099 nan 8.290 nan 0.000 0.502 122 I N 2.829 123.272 120.570 -0.211 0.000 2.347 122 I HA 0.220 4.413 4.170 0.039 0.000 0.294 122 I C -1.518 174.466 176.117 -0.222 0.000 1.090 122 I CA -1.770 59.345 61.300 -0.309 0.000 1.314 122 I CB 0.814 38.535 38.000 -0.466 0.000 1.423 122 I HN -0.083 nan 8.210 nan 0.000 0.503 123 P HA -0.087 nan 4.420 nan 0.000 0.272 123 P C -0.106 177.145 177.300 -0.083 0.000 1.239 123 P CA 0.154 63.190 63.100 -0.106 0.000 0.807 123 P CB 0.484 32.133 31.700 -0.084 0.000 0.951 124 D N -1.303 119.077 120.400 -0.033 0.000 2.336 124 D HA -0.038 4.625 4.640 0.039 0.000 0.229 124 D C 1.336 177.636 176.300 -0.001 0.000 1.061 124 D CA 0.674 54.672 54.000 -0.005 0.000 0.875 124 D CB -0.424 40.387 40.800 0.020 0.000 0.904 124 D HN 0.298 nan 8.370 nan 0.000 0.525 125 S N -1.089 114.602 115.700 -0.014 0.000 2.514 125 S HA 0.024 4.518 4.470 0.039 0.000 0.223 125 S C 1.328 175.940 174.600 0.020 0.000 1.046 125 S CA -0.094 58.111 58.200 0.009 0.000 0.914 125 S CB 0.421 63.627 63.200 0.009 0.000 0.807 125 S HN -0.084 nan 8.310 nan 0.000 0.497 126 D N 1.399 121.780 120.400 -0.031 0.000 2.333 126 D HA 0.200 4.864 4.640 0.039 0.000 0.208 126 D C 1.803 178.122 176.300 0.032 0.000 0.984 126 D CA 0.459 54.451 54.000 -0.014 0.000 0.873 126 D CB -0.086 40.567 40.800 -0.244 0.000 0.935 126 D HN 0.430 nan 8.370 nan 0.000 0.521 127 M N 0.755 120.339 119.600 -0.027 0.000 2.106 127 M HA -0.153 4.350 4.480 0.039 0.000 0.259 127 M C -0.672 175.722 176.300 0.156 0.000 1.068 127 M CA 1.861 57.189 55.300 0.048 0.000 1.100 127 M CB -1.563 31.052 32.600 0.026 0.000 1.351 127 M HN -0.055 nan 8.290 nan 0.000 0.404 128 P HA -0.180 nan 4.420 nan 0.000 0.214 128 P C 1.571 178.994 177.300 0.205 0.000 1.163 128 P CA 1.077 64.263 63.100 0.144 0.000 0.889 128 P CB -0.163 31.604 31.700 0.111 0.000 0.790 129 L N -1.348 120.024 121.223 0.248 0.000 1.943 129 L HA -0.185 4.179 4.340 0.039 0.000 0.215 129 L C 2.179 179.268 176.870 0.364 0.000 1.074 129 L CA 2.057 57.068 54.840 0.285 0.000 0.759 129 L CB -1.632 40.608 42.059 0.301 0.000 0.888 129 L HN -0.165 nan 8.230 nan 0.000 0.433 130 F N 0.970 121.013 119.950 0.154 0.000 2.063 130 F HA -0.309 4.241 4.527 0.039 0.000 0.298 130 F C 2.527 178.520 175.800 0.321 0.000 1.109 130 F CA 2.411 60.544 58.000 0.222 0.000 1.212 130 F CB -1.142 37.927 39.000 0.115 0.000 0.973 130 F HN 0.292 nan 8.300 nan 0.000 0.480 131 K N 0.253 120.892 120.400 0.397 0.000 2.026 131 K HA -0.198 4.145 4.320 0.039 0.000 0.208 131 K C 2.039 178.779 176.600 0.234 0.000 1.048 131 K CA 1.795 58.242 56.287 0.268 0.000 0.929 131 K CB -1.207 31.395 32.500 0.169 0.000 0.713 131 K HN 0.292 nan 8.250 nan 0.000 0.439 132 L N 1.000 122.364 121.223 0.235 0.000 2.089 132 L HA -0.158 4.206 4.340 0.039 0.000 0.213 132 L C 2.259 179.319 176.870 0.318 0.000 1.079 132 L CA 1.787 56.752 54.840 0.209 0.000 0.758 132 L CB -0.718 41.476 42.059 0.226 0.000 0.891 132 L HN 0.505 nan 8.230 nan 0.000 0.433 133 W N 0.714 122.125 121.300 0.184 0.000 2.338 133 W HA -0.250 4.432 4.660 0.036 0.000 0.325 133 W C 2.961 179.623 176.519 0.238 0.000 1.206 133 W CA 3.073 60.538 57.345 0.201 0.000 1.257 133 W CB -1.197 28.239 29.460 -0.040 0.000 1.184 133 W HN 0.450 nan 8.180 nan 0.000 0.456 134 S N 0.324 116.012 115.700 -0.021 0.000 2.407 134 S HA -0.458 4.036 4.470 0.039 0.000 0.244 134 S C 1.842 176.259 174.600 -0.306 0.000 1.077 134 S CA 2.025 59.967 58.200 -0.431 0.000 1.159 134 S CB -1.584 61.632 63.200 0.026 0.000 1.045 134 S HN 0.561 nan 8.310 nan 0.000 0.438 135 D N 0.415 120.747 120.400 -0.114 0.000 2.218 135 D HA -0.203 4.461 4.640 0.039 0.000 0.194 135 D C 1.653 177.818 176.300 -0.224 0.000 1.007 135 D CA 1.873 55.781 54.000 -0.154 0.000 0.879 135 D CB -0.323 40.389 40.800 -0.147 0.000 0.918 135 D HN 0.699 nan 8.370 nan 0.000 0.449 136 Y N -0.052 120.108 120.300 -0.233 0.000 2.130 136 Y HA -0.120 4.453 4.550 0.039 0.000 0.287 136 Y C 2.489 178.140 175.900 -0.416 0.000 1.124 136 Y CA 0.489 58.415 58.100 -0.289 0.000 1.118 136 Y CB -0.338 38.003 38.460 -0.199 0.000 0.994 136 Y HN -0.074 nan 8.280 nan 0.000 0.497 137 I N 0.345 120.704 120.570 -0.352 0.000 2.113 137 I HA -0.304 3.890 4.170 0.039 0.000 0.242 137 I C 1.274 177.223 176.117 -0.279 0.000 1.064 137 I CA 1.568 62.624 61.300 -0.405 0.000 1.320 137 I CB -1.010 36.598 38.000 -0.654 0.000 1.028 137 I HN 0.144 nan 8.210 nan 0.000 0.406 138 I N 0.790 121.210 120.570 -0.250 0.000 3.784 138 I HA 0.330 4.524 4.170 0.039 0.000 0.314 138 I C 1.252 177.266 176.117 -0.171 0.000 1.401 138 I CA -0.523 60.666 61.300 -0.186 0.000 1.254 138 I CB -1.549 36.357 38.000 -0.156 0.000 1.165 138 I HN 0.261 nan 8.210 nan 0.000 0.420 139 G N 2.164 110.857 108.800 -0.178 0.000 2.369 139 G HA2 -0.309 3.675 3.960 0.039 0.000 0.286 139 G HA3 -0.309 3.675 3.960 0.039 0.000 0.286 139 G C 0.497 175.310 174.900 -0.145 0.000 0.938 139 G CA 0.290 45.296 45.100 -0.157 0.000 1.271 139 G HN 0.558 nan 8.290 nan 0.000 0.488 140 N N -0.079 118.523 118.700 -0.164 0.000 2.184 140 N HA 0.158 4.922 4.740 0.039 0.000 0.234 140 N C 0.101 175.503 175.510 -0.180 0.000 1.282 140 N CA 0.238 53.198 53.050 -0.150 0.000 0.877 140 N CB 1.031 39.436 38.487 -0.136 0.000 1.184 140 N HN 0.674 nan 8.380 nan 0.000 0.510 141 K N 0.387 120.653 120.400 -0.225 0.000 2.669 141 K HA 0.199 4.543 4.320 0.039 0.000 0.274 141 K C -1.733 174.705 176.600 -0.269 0.000 1.057 141 K CA -0.358 55.764 56.287 -0.275 0.000 1.001 141 K CB 1.662 33.920 32.500 -0.404 0.000 1.384 141 K HN -0.083 nan 8.250 nan 0.000 0.418 142 R N 2.454 122.899 120.500 -0.093 0.000 2.575 142 R HA 0.478 4.842 4.340 0.039 0.000 0.293 142 R C -1.393 174.991 176.300 0.140 0.000 0.983 142 R CA -0.446 55.693 56.100 0.065 0.000 0.887 142 R CB 1.418 31.712 30.300 -0.012 0.000 1.184 142 R HN 0.584 nan 8.270 nan 0.000 0.445 143 D N 0.698 121.273 120.400 0.292 0.000 2.643 143 D HA 0.016 4.679 4.640 0.039 0.000 0.283 143 D C -0.183 176.240 176.300 0.206 0.000 1.242 143 D CA -0.565 53.570 54.000 0.226 0.000 0.863 143 D CB 1.724 42.681 40.800 0.261 0.000 1.382 143 D HN 0.519 nan 8.370 nan 0.000 0.444 144 E N 0.278 120.570 120.200 0.153 0.000 2.216 144 E HA -0.089 4.284 4.350 0.039 0.000 0.192 144 E C 1.058 177.749 176.600 0.151 0.000 0.988 144 E CA 0.461 56.943 56.400 0.137 0.000 0.834 144 E CB -0.005 29.758 29.700 0.105 0.000 0.772 144 E HN 0.331 nan 8.360 nan 0.000 0.479 145 N N -0.443 118.358 118.700 0.168 0.000 2.651 145 N HA -0.166 4.598 4.740 0.039 0.000 0.193 145 N C 1.367 176.908 175.510 0.052 0.000 1.149 145 N CA 0.189 53.333 53.050 0.157 0.000 0.933 145 N CB -0.092 38.517 38.487 0.204 0.000 0.974 145 N HN 0.174 nan 8.380 nan 0.000 0.448 146 F N 1.239 121.036 119.950 -0.254 0.000 2.163 146 F HA -0.047 4.503 4.527 0.038 0.000 0.297 146 F C 2.105 177.638 175.800 -0.445 0.000 1.094 146 F CA 1.006 58.565 58.000 -0.735 0.000 1.290 146 F CB -0.521 37.982 39.000 -0.828 0.000 1.017 146 F HN 0.061 nan 8.300 nan 0.000 0.483 147 N N -0.203 118.220 118.700 -0.461 0.000 2.192 147 N HA -0.256 4.508 4.740 0.039 0.000 0.188 147 N C -0.288 174.496 175.510 -1.210 0.000 1.013 147 N CA 1.179 53.793 53.050 -0.726 0.000 0.863 147 N CB -0.309 38.016 38.487 -0.270 0.000 0.990 147 N HN 0.372 nan 8.380 nan 0.000 0.430 148 Y N -0.392 119.747 120.300 -0.269 0.000 2.726 148 Y HA 0.329 4.904 4.550 0.040 0.000 0.367 148 Y C 0.626 176.427 175.900 -0.165 0.000 1.038 148 Y CA -0.433 57.555 58.100 -0.187 0.000 1.174 148 Y CB 0.947 39.347 38.460 -0.100 0.000 1.265 148 Y HN -0.245 nan 8.280 nan 0.000 0.622 149 V N -0.809 118.918 119.914 -0.312 0.000 3.602 149 V HA -0.110 4.034 4.120 0.039 0.000 0.186 149 V C 1.693 177.638 176.094 -0.249 0.000 1.444 149 V CA 0.695 62.892 62.300 -0.172 0.000 1.221 149 V CB 0.124 31.850 31.823 -0.162 0.000 1.180 149 V HN 0.476 nan 8.190 nan 0.000 0.554 150 N N 1.993 120.392 118.700 -0.501 0.000 2.043 150 N HA -0.233 4.531 4.740 0.039 0.000 0.193 150 N C 1.633 176.918 175.510 -0.375 0.000 1.037 150 N CA 2.555 55.358 53.050 -0.413 0.000 0.851 150 N CB -0.295 37.777 38.487 -0.691 0.000 1.027 150 N HN 0.610 nan 8.380 nan 0.000 0.422 151 N N 0.044 118.478 118.700 -0.443 0.000 2.062 151 N HA -0.208 4.556 4.740 0.039 0.000 0.191 151 N C 1.640 177.056 175.510 -0.157 0.000 1.042 151 N CA 0.902 53.782 53.050 -0.282 0.000 0.845 151 N CB -0.276 38.033 38.487 -0.296 0.000 1.024 151 N HN 0.082 nan 8.380 nan 0.000 0.424 152 R N 0.681 121.115 120.500 -0.109 0.000 2.417 152 R HA -0.009 4.355 4.340 0.039 0.000 0.220 152 R C 1.792 178.040 176.300 -0.087 0.000 1.128 152 R CA 0.827 56.904 56.100 -0.039 0.000 1.048 152 R CB -0.365 29.944 30.300 0.015 0.000 0.835 152 R HN 0.534 nan 8.270 nan 0.000 0.483 153 M N -2.135 117.338 119.600 -0.212 0.000 2.971 153 M HA 0.011 4.514 4.480 0.039 0.000 0.238 153 M C 1.353 177.446 176.300 -0.345 0.000 1.582 153 M CA 0.552 55.634 55.300 -0.364 0.000 1.223 153 M CB 0.211 32.365 32.600 -0.744 0.000 1.238 153 M HN -0.038 nan 8.290 nan 0.000 0.568 154 V N 1.272 120.974 119.914 -0.352 0.000 2.370 154 V HA -0.289 3.855 4.120 0.039 0.000 0.252 154 V C 2.345 178.381 176.094 -0.097 0.000 1.068 154 V CA 2.335 64.492 62.300 -0.238 0.000 1.061 154 V CB -1.193 30.512 31.823 -0.197 0.000 0.656 154 V HN 0.544 nan 8.190 nan 0.000 0.455 155 S N -0.615 115.039 115.700 -0.077 0.000 2.359 155 S HA -0.188 4.306 4.470 0.039 0.000 0.224 155 S C 2.125 176.745 174.600 0.034 0.000 1.035 155 S CA 1.197 59.387 58.200 -0.016 0.000 1.018 155 S CB -0.352 62.843 63.200 -0.009 0.000 0.876 155 S HN 0.440 nan 8.310 nan 0.000 0.448 156 R N 0.660 121.192 120.500 0.054 0.000 2.120 156 R HA 0.080 4.444 4.340 0.039 0.000 0.234 156 R C 2.149 178.564 176.300 0.192 0.000 1.123 156 R CA 0.651 56.834 56.100 0.138 0.000 0.975 156 R CB -1.104 29.344 30.300 0.247 0.000 0.866 156 R HN 0.344 nan 8.270 nan 0.000 0.446 157 L N 0.368 121.712 121.223 0.202 0.000 2.068 157 L HA -0.047 4.317 4.340 0.039 0.000 0.204 157 L C 2.076 179.141 176.870 0.325 0.000 1.076 157 L CA 1.225 56.229 54.840 0.273 0.000 0.753 157 L CB -0.768 41.420 42.059 0.215 0.000 0.910 157 L HN 0.030 nan 8.230 nan 0.000 0.439 158 L N -0.146 121.192 121.223 0.192 0.000 2.129 158 L HA -0.257 4.107 4.340 0.039 0.000 0.212 158 L C 2.424 179.398 176.870 0.172 0.000 1.087 158 L CA 1.821 56.741 54.840 0.134 0.000 0.757 158 L CB -0.576 41.495 42.059 0.019 0.000 0.896 158 L HN 0.421 nan 8.230 nan 0.000 0.434 159 E N -0.936 119.346 120.200 0.138 0.000 2.046 159 E HA -0.169 4.205 4.350 0.039 0.000 0.190 159 E C 2.141 178.806 176.600 0.108 0.000 0.982 159 E CA 1.077 57.538 56.400 0.101 0.000 0.800 159 E CB -0.085 29.655 29.700 0.066 0.000 0.756 159 E HN 0.391 nan 8.360 nan 0.000 0.449 160 I N 0.722 121.353 120.570 0.101 0.000 2.335 160 I HA -0.238 3.955 4.170 0.039 0.000 0.251 160 I C 2.101 178.210 176.117 -0.014 0.000 1.129 160 I CA 1.385 62.687 61.300 0.003 0.000 1.402 160 I CB -1.258 36.693 38.000 -0.082 0.000 1.069 160 I HN 0.041 nan 8.210 nan 0.000 0.424 161 F N 1.430 121.372 119.950 -0.014 0.000 2.171 161 F HA -0.219 4.333 4.527 0.042 0.000 0.300 161 F C 2.552 178.334 175.800 -0.030 0.000 1.090 161 F CA 1.589 59.575 58.000 -0.023 0.000 1.293 161 F CB -0.526 38.464 39.000 -0.016 0.000 1.013 161 F HN -0.017 nan 8.300 nan 0.000 0.486 162 K N 1.038 121.539 120.400 0.168 0.000 1.965 162 K HA -0.144 4.199 4.320 0.039 0.000 0.214 162 K C 2.086 178.706 176.600 0.033 0.000 1.046 162 K CA 1.562 57.897 56.287 0.080 0.000 0.944 162 K CB -0.933 31.603 32.500 0.060 0.000 0.726 162 K HN 0.293 nan 8.250 nan 0.000 0.441 163 S N 0.422 116.133 115.700 0.017 0.000 1.886 163 S HA -0.299 4.195 4.470 0.039 0.000 0.534 163 S C 0.875 175.462 174.600 -0.021 0.000 0.917 163 S CA 2.024 60.219 58.200 -0.009 0.000 3.356 163 S CB -1.052 62.131 63.200 -0.027 0.000 2.336 163 S HN 0.626 nan 8.310 nan 0.000 0.546 164 D N -1.494 118.881 120.400 -0.043 0.000 5.222 164 D HA 0.384 5.047 4.640 0.039 0.000 0.332 164 D C 0.378 176.636 176.300 -0.071 0.000 1.883 164 D CA 0.900 54.870 54.000 -0.050 0.000 0.996 164 D CB -0.116 40.666 40.800 -0.029 0.000 1.711 164 D HN 1.423 nan 8.370 nan 0.000 0.693 165 S N -1.981 113.694 115.700 -0.042 0.000 3.368 165 S HA -0.254 4.240 4.470 0.039 0.000 0.632 165 S C -0.331 174.264 174.600 -0.007 0.000 2.690 165 S CA 1.101 59.288 58.200 -0.022 0.000 3.124 165 S CB -1.510 61.660 63.200 -0.050 0.000 0.317 165 S HN 1.042 nan 8.310 nan 0.000 1.617 166 H N 0.179 119.198 119.070 -0.085 0.000 3.334 166 H HA 0.288 4.866 4.556 0.037 0.000 0.256 166 H C 0.576 175.824 175.328 -0.134 0.000 1.162 166 H CA 0.592 56.587 56.048 -0.089 0.000 1.030 166 H CB -0.090 29.637 29.762 -0.058 0.000 2.151 166 H HN 0.774 nan 8.280 nan 0.000 0.742 167 G N 0.987 109.745 108.800 -0.071 0.000 2.572 167 G HA2 0.200 4.183 3.960 0.039 0.000 0.261 167 G HA3 0.200 4.183 3.960 0.039 0.000 0.261 167 G C 1.454 176.220 174.900 -0.223 0.000 1.197 167 G CA -0.460 44.562 45.100 -0.130 0.000 0.870 167 G HN 0.130 nan 8.290 nan 0.000 0.548 168 I N 0.743 121.151 120.570 -0.270 0.000 2.188 168 I HA -0.318 3.876 4.170 0.039 0.000 0.246 168 I C 2.714 178.708 176.117 -0.205 0.000 1.033 168 I CA 1.562 62.701 61.300 -0.268 0.000 1.307 168 I CB -0.986 36.955 38.000 -0.098 0.000 1.005 168 I HN 0.520 nan 8.210 nan 0.000 0.421 169 I N 0.501 120.927 120.570 -0.241 0.000 2.163 169 I HA -0.334 3.860 4.170 0.039 0.000 0.243 169 I C 2.353 178.245 176.117 -0.376 0.000 1.085 169 I CA 2.146 63.194 61.300 -0.421 0.000 1.347 169 I CB -0.654 37.020 38.000 -0.544 0.000 1.044 169 I HN 0.349 nan 8.210 nan 0.000 0.408 170 N N 1.119 119.652 118.700 -0.279 0.000 2.188 170 N HA -0.132 4.632 4.740 0.039 0.000 0.184 170 N C 1.644 177.024 175.510 -0.216 0.000 1.018 170 N CA 1.202 54.116 53.050 -0.226 0.000 0.858 170 N CB -0.154 38.185 38.487 -0.248 0.000 0.989 170 N HN 0.094 nan 8.380 nan 0.000 0.426 171 V N 0.550 120.318 119.914 -0.243 0.000 2.626 171 V HA -0.110 4.034 4.120 0.039 0.000 0.252 171 V C 2.206 178.224 176.094 -0.127 0.000 1.067 171 V CA 0.920 63.095 62.300 -0.209 0.000 1.081 171 V CB -0.453 31.181 31.823 -0.316 0.000 0.686 171 V HN 0.408 nan 8.190 nan 0.000 0.468 172 L N -0.639 120.523 121.223 -0.101 0.000 2.168 172 L HA 0.127 4.490 4.340 0.039 0.000 0.203 172 L C 2.527 179.460 176.870 0.105 0.000 1.078 172 L CA 1.702 56.532 54.840 -0.016 0.000 0.780 172 L CB -1.415 40.692 42.059 0.080 0.000 0.939 172 L HN 0.357 nan 8.230 nan 0.000 0.451 173 A N 0.548 123.469 122.820 0.168 0.000 2.481 173 A HA -0.218 4.125 4.320 0.039 0.000 0.204 173 A C 1.498 179.135 177.584 0.088 0.000 1.187 173 A CA 1.663 53.863 52.037 0.271 0.000 0.928 173 A CB -1.630 17.464 19.000 0.157 0.000 0.788 173 A HN 0.414 nan 8.150 nan 0.000 0.548 174 G N -0.178 108.632 108.800 0.017 0.000 2.789 174 G HA2 0.434 4.418 3.960 0.039 0.000 0.281 174 G HA3 0.434 4.418 3.960 0.039 0.000 0.281 174 G C -0.081 174.800 174.900 -0.032 0.000 0.708 174 G CA 0.717 45.807 45.100 -0.015 0.000 2.067 174 G HN 0.631 nan 8.290 nan 0.000 0.554 175 S N -0.583 115.096 115.700 -0.035 0.000 2.705 175 S HA 0.889 5.383 4.470 0.039 0.000 0.280 175 S C -0.315 174.236 174.600 -0.082 0.000 1.174 175 S CA -0.138 58.024 58.200 -0.062 0.000 0.823 175 S CB 2.227 65.377 63.200 -0.083 0.000 1.162 175 S HN 1.488 nan 8.310 nan 0.000 0.487 176 S N -0.419 115.214 115.700 -0.113 0.000 2.648 176 S HA 0.668 5.162 4.470 0.039 0.000 0.266 176 S C -2.373 172.138 174.600 -0.147 0.000 1.046 176 S CA -0.757 57.361 58.200 -0.137 0.000 0.913 176 S CB 0.556 63.702 63.200 -0.090 0.000 1.179 176 S HN 1.392 nan 8.310 nan 0.000 0.476 177 L N 0.431 121.563 121.223 -0.152 0.000 2.794 177 L HA 0.723 5.086 4.340 0.039 0.000 0.261 177 L C -0.067 176.745 176.870 -0.097 0.000 0.989 177 L CA 0.034 54.797 54.840 -0.129 0.000 0.900 177 L CB 1.283 43.238 42.059 -0.173 0.000 1.473 177 L HN 1.197 nan 8.230 nan 0.000 0.414 178 K N 1.319 121.681 120.400 -0.063 0.000 3.589 178 K HA -0.262 4.081 4.320 0.039 0.000 0.169 178 K C -0.282 176.302 176.600 -0.027 0.000 1.280 178 K CA 1.802 58.067 56.287 -0.038 0.000 0.471 178 K CB -0.887 31.595 32.500 -0.030 0.000 0.686 178 K HN 0.937 nan 8.250 nan 0.000 0.691 179 N N 1.492 120.181 118.700 -0.017 0.000 2.535 179 N HA 0.197 4.960 4.740 0.039 0.000 0.294 179 N C -0.435 175.070 175.510 -0.008 0.000 1.408 179 N CA -0.429 52.615 53.050 -0.009 0.000 0.927 179 N CB 0.991 39.478 38.487 -0.000 0.000 1.276 179 N HN 0.251 nan 8.380 nan 0.000 0.505 180 R N 0.393 120.881 120.500 -0.020 0.000 2.664 180 R HA 0.279 4.643 4.340 0.039 0.000 0.266 180 R C -1.704 174.572 176.300 -0.040 0.000 1.046 180 R CA -0.500 55.589 56.100 -0.018 0.000 0.885 180 R CB 1.195 31.494 30.300 -0.002 0.000 1.254 180 R HN -0.078 nan 8.270 nan 0.000 0.465 181 K N 2.670 123.051 120.400 -0.033 0.000 2.185 181 K HA 0.284 4.628 4.320 0.039 0.000 0.269 181 K C -0.367 176.204 176.600 -0.049 0.000 0.987 181 K CA -0.877 55.382 56.287 -0.046 0.000 0.865 181 K CB 0.971 33.451 32.500 -0.033 0.000 1.090 181 K HN 0.468 nan 8.250 nan 0.000 0.450 182 L N 2.815 123.988 121.223 -0.084 0.000 2.540 182 L HA 0.014 4.378 4.340 0.039 0.000 0.276 182 L C 0.351 177.209 176.870 -0.019 0.000 1.212 182 L CA 1.031 55.826 54.840 -0.074 0.000 0.893 182 L CB 0.376 42.353 42.059 -0.137 0.000 1.138 182 L HN 0.571 nan 8.230 nan 0.000 0.491 183 T N 4.987 119.560 114.554 0.031 0.000 2.900 183 T HA 0.016 4.390 4.350 0.039 0.000 0.307 183 T C 1.183 175.873 174.700 -0.018 0.000 1.065 183 T CA -0.091 62.019 62.100 0.018 0.000 1.105 183 T CB 0.849 69.749 68.868 0.053 0.000 0.979 183 T HN 0.705 nan 8.240 nan 0.000 0.544 184 M N 2.179 121.737 119.600 -0.070 0.000 2.086 184 M HA -0.054 4.450 4.480 0.039 0.000 0.261 184 M C 1.778 177.990 176.300 -0.147 0.000 1.067 184 M CA 1.828 57.030 55.300 -0.164 0.000 1.116 184 M CB -0.722 31.772 32.600 -0.177 0.000 1.348 184 M HN 0.677 nan 8.290 nan 0.000 0.407 185 D N -0.393 119.965 120.400 -0.069 0.000 2.144 185 D HA -0.170 4.494 4.640 0.039 0.000 0.199 185 D C 1.751 178.071 176.300 0.032 0.000 0.984 185 D CA 1.532 55.513 54.000 -0.032 0.000 0.834 185 D CB -0.089 40.704 40.800 -0.011 0.000 0.955 185 D HN 0.622 nan 8.370 nan 0.000 0.465 186 E N -0.131 120.116 120.200 0.078 0.000 2.110 186 E HA -0.166 4.207 4.350 0.039 0.000 0.193 186 E C 2.096 178.851 176.600 0.258 0.000 0.988 186 E CA 0.789 57.309 56.400 0.200 0.000 0.804 186 E CB 0.052 29.919 29.700 0.279 0.000 0.745 186 E HN 0.343 nan 8.360 nan 0.000 0.458 187 K N 0.333 120.815 120.400 0.137 0.000 2.057 187 K HA -0.105 4.239 4.320 0.039 0.000 0.206 187 K C 2.144 178.918 176.600 0.290 0.000 1.050 187 K CA 0.766 57.160 56.287 0.178 0.000 0.935 187 K CB 0.018 32.500 32.500 -0.031 0.000 0.715 187 K HN 0.075 nan 8.250 nan 0.000 0.439 188 I N 2.021 122.640 120.570 0.083 0.000 2.113 188 I HA -0.265 3.929 4.170 0.039 0.000 0.238 188 I C 2.048 178.275 176.117 0.183 0.000 1.070 188 I CA 1.496 62.879 61.300 0.138 0.000 1.332 188 I CB -1.060 36.931 38.000 -0.014 0.000 1.044 188 I HN 0.109 nan 8.210 nan 0.000 0.402 189 K N 0.128 120.611 120.400 0.139 0.000 2.113 189 K HA -0.250 4.094 4.320 0.039 0.000 0.208 189 K C 2.194 178.875 176.600 0.136 0.000 1.047 189 K CA 1.489 57.847 56.287 0.117 0.000 0.928 189 K CB -0.929 31.625 32.500 0.089 0.000 0.716 189 K HN 0.337 nan 8.250 nan 0.000 0.446 190 Y N 1.642 122.026 120.300 0.139 0.000 2.053 190 Y HA -0.229 4.340 4.550 0.033 0.000 0.277 190 Y C 2.240 178.220 175.900 0.132 0.000 1.159 190 Y CA 1.659 59.860 58.100 0.167 0.000 1.125 190 Y CB -0.303 38.334 38.460 0.295 0.000 0.969 190 Y HN -0.054 nan 8.280 nan 0.000 0.492 191 I N -0.292 120.492 120.570 0.356 0.000 2.286 191 I HA -0.368 3.826 4.170 0.039 0.000 0.248 191 I C 2.273 178.461 176.117 0.117 0.000 1.115 191 I CA 1.565 63.004 61.300 0.231 0.000 1.392 191 I CB -0.405 37.737 38.000 0.237 0.000 1.065 191 I HN 0.354 nan 8.210 nan 0.000 0.418 192 M N -0.213 119.445 119.600 0.097 0.000 2.267 192 M HA -0.220 4.284 4.480 0.039 0.000 0.263 192 M C 2.255 178.643 176.300 0.146 0.000 1.063 192 M CA 1.428 56.790 55.300 0.104 0.000 1.090 192 M CB -0.424 32.254 32.600 0.129 0.000 1.392 192 M HN 0.262 nan 8.290 nan 0.000 0.422 193 L N 0.727 121.935 121.223 -0.025 0.000 2.109 193 L HA -0.049 4.315 4.340 0.039 0.000 0.207 193 L C 1.930 178.728 176.870 -0.119 0.000 1.086 193 L CA 1.754 56.497 54.840 -0.162 0.000 0.760 193 L CB -0.461 41.296 42.059 -0.503 0.000 0.910 193 L HN 0.249 nan 8.230 nan 0.000 0.437 194 L N -1.380 119.795 121.223 -0.079 0.000 2.313 194 L HA -0.069 4.294 4.340 0.039 0.000 0.214 194 L C 2.324 179.241 176.870 0.079 0.000 1.119 194 L CA 0.580 55.410 54.840 -0.017 0.000 0.809 194 L CB -0.271 41.823 42.059 0.059 0.000 0.933 194 L HN 0.214 nan 8.230 nan 0.000 0.449 195 I N -0.171 120.490 120.570 0.151 0.000 2.406 195 I HA -0.209 3.985 4.170 0.039 0.000 0.249 195 I C 2.157 178.438 176.117 0.273 0.000 1.122 195 I CA 1.268 62.719 61.300 0.252 0.000 1.431 195 I CB 0.039 38.251 38.000 0.353 0.000 1.087 195 I HN 0.169 nan 8.210 nan 0.000 0.424 196 I N 0.485 121.207 120.570 0.253 0.000 3.111 196 I HA -0.074 4.120 4.170 0.039 0.000 0.272 196 I C 2.324 178.476 176.117 0.059 0.000 1.268 196 I CA 0.882 62.268 61.300 0.142 0.000 1.467 196 I CB -0.435 37.611 38.000 0.077 0.000 1.087 196 I HN 0.219 nan 8.210 nan 0.000 0.467 197 G N 0.308 109.137 108.800 0.048 0.000 2.490 197 G HA2 -0.009 3.974 3.960 0.039 0.000 0.211 197 G HA3 -0.009 3.974 3.960 0.039 0.000 0.211 197 G C 1.635 176.561 174.900 0.044 0.000 1.159 197 G CA 0.662 45.773 45.100 0.018 0.000 0.819 197 G HN 0.417 nan 8.290 nan 0.000 0.539 198 G N 0.781 109.621 108.800 0.065 0.000 2.411 198 G HA2 -0.117 3.866 3.960 0.039 0.000 0.213 198 G HA3 -0.117 3.866 3.960 0.039 0.000 0.213 198 G C 1.535 176.485 174.900 0.083 0.000 1.166 198 G CA 0.717 45.864 45.100 0.078 0.000 0.802 198 G HN 0.496 nan 8.290 nan 0.000 0.533 199 N N 0.078 118.842 118.700 0.108 0.000 2.381 199 N HA -0.001 4.762 4.740 0.039 0.000 0.182 199 N C 0.545 176.096 175.510 0.067 0.000 1.025 199 N CA 0.445 53.559 53.050 0.106 0.000 0.888 199 N CB 0.203 38.791 38.487 0.169 0.000 0.965 199 N HN 0.285 nan 8.380 nan 0.000 0.438 200 E N -0.716 119.516 120.200 0.054 0.000 2.469 200 E HA 0.162 4.535 4.350 0.039 0.000 0.246 200 E C 1.077 177.694 176.600 0.027 0.000 0.969 200 E CA 0.087 56.501 56.400 0.023 0.000 0.881 200 E CB 0.499 30.196 29.700 -0.004 0.000 1.320 200 E HN 0.184 nan 8.360 nan 0.000 0.421 201 T N -3.196 111.363 114.554 0.009 0.000 10.265 201 T HA -0.302 4.072 4.350 0.039 0.000 0.414 201 T C 1.394 176.123 174.700 0.047 0.000 1.478 201 T CA 2.528 64.638 62.100 0.017 0.000 2.460 201 T CB -1.938 66.947 68.868 0.027 0.000 2.923 201 T HN 0.421 nan 8.240 nan 0.000 1.128 202 T N 1.140 115.731 114.554 0.062 0.000 2.978 202 T HA 0.024 4.398 4.350 0.039 0.000 0.262 202 T C 2.125 176.862 174.700 0.062 0.000 1.063 202 T CA 1.456 63.605 62.100 0.081 0.000 1.140 202 T CB -0.592 68.323 68.868 0.078 0.000 0.886 202 T HN 0.701 nan 8.240 nan 0.000 0.470 203 T N 2.865 117.443 114.554 0.039 0.000 2.778 203 T HA -0.121 4.252 4.350 0.039 0.000 0.269 203 T C 1.904 176.638 174.700 0.056 0.000 1.050 203 T CA 1.096 63.215 62.100 0.032 0.000 1.137 203 T CB -0.282 68.595 68.868 0.015 0.000 0.860 203 T HN 0.356 nan 8.240 nan 0.000 0.468 204 N N 0.938 119.668 118.700 0.050 0.000 2.290 204 N HA 0.061 4.825 4.740 0.039 0.000 0.179 204 N C 1.626 177.191 175.510 0.092 0.000 1.016 204 N CA 0.336 53.422 53.050 0.061 0.000 0.871 204 N CB -0.526 37.969 38.487 0.013 0.000 0.987 204 N HN 0.238 nan 8.380 nan 0.000 0.431 205 L N 1.199 122.475 121.223 0.088 0.000 2.450 205 L HA 0.068 4.432 4.340 0.039 0.000 0.224 205 L C 1.492 178.457 176.870 0.158 0.000 1.149 205 L CA 1.068 55.975 54.840 0.112 0.000 0.816 205 L CB -0.299 41.818 42.059 0.097 0.000 0.932 205 L HN 0.074 nan 8.230 nan 0.000 0.449 206 I N -1.512 119.148 120.570 0.151 0.000 2.628 206 I HA 0.049 4.243 4.170 0.039 0.000 0.255 206 I C 2.409 178.628 176.117 0.169 0.000 1.119 206 I CA 0.849 62.256 61.300 0.177 0.000 1.448 206 I CB -1.030 37.077 38.000 0.179 0.000 1.133 206 I HN 0.237 nan 8.210 nan 0.000 0.438 207 G N 1.117 110.012 108.800 0.157 0.000 2.443 207 G HA2 -0.179 3.805 3.960 0.039 0.000 0.219 207 G HA3 -0.179 3.805 3.960 0.039 0.000 0.219 207 G C 1.364 176.427 174.900 0.272 0.000 1.131 207 G CA 0.551 45.755 45.100 0.174 0.000 0.775 207 G HN 0.274 nan 8.290 nan 0.000 0.547 208 N N -0.018 118.833 118.700 0.252 0.000 2.446 208 N HA 0.101 4.865 4.740 0.039 0.000 0.179 208 N C 2.130 177.863 175.510 0.371 0.000 1.054 208 N CA 0.323 53.548 53.050 0.291 0.000 0.905 208 N CB 0.009 38.659 38.487 0.272 0.000 0.973 208 N HN 0.350 nan 8.380 nan 0.000 0.448 209 M N -0.081 119.702 119.600 0.305 0.000 2.287 209 M HA 0.109 4.613 4.480 0.039 0.000 0.266 209 M C 1.849 178.320 176.300 0.285 0.000 1.079 209 M CA 0.779 56.297 55.300 0.363 0.000 1.146 209 M CB -0.017 32.847 32.600 0.439 0.000 1.374 209 M HN -0.013 nan 8.290 nan 0.000 0.435 210 I N 0.071 120.748 120.570 0.178 0.000 2.163 210 I HA -0.334 3.860 4.170 0.039 0.000 0.243 210 I C 2.686 178.851 176.117 0.081 0.000 1.085 210 I CA 1.441 62.779 61.300 0.064 0.000 1.347 210 I CB -0.563 37.400 38.000 -0.062 0.000 1.044 210 I HN 0.321 nan 8.210 nan 0.000 0.408 211 R N 1.142 121.734 120.500 0.154 0.000 2.097 211 R HA -0.202 4.161 4.340 0.039 0.000 0.236 211 R C 2.326 178.764 176.300 0.231 0.000 1.135 211 R CA 2.369 58.611 56.100 0.237 0.000 0.934 211 R CB -0.513 29.992 30.300 0.342 0.000 0.846 211 R HN 0.141 nan 8.270 nan 0.000 0.431 212 V N 1.627 121.701 119.914 0.266 0.000 2.363 212 V HA -0.335 3.809 4.120 0.039 0.000 0.254 212 V C 2.361 178.445 176.094 -0.016 0.000 1.074 212 V CA 1.848 64.179 62.300 0.052 0.000 1.069 212 V CB -0.551 31.109 31.823 -0.271 0.000 0.659 212 V HN 0.388 nan 8.190 nan 0.000 0.455 213 I N 0.177 120.781 120.570 0.055 0.000 2.286 213 I HA -0.139 4.055 4.170 0.039 0.000 0.245 213 I C 2.385 178.517 176.117 0.025 0.000 1.104 213 I CA 1.851 63.164 61.300 0.021 0.000 1.397 213 I CB -1.291 36.716 38.000 0.012 0.000 1.072 213 I HN 0.400 nan 8.210 nan 0.000 0.417 214 D N 1.397 121.829 120.400 0.053 0.000 2.123 214 D HA -0.223 4.441 4.640 0.039 0.000 0.196 214 D C 1.972 178.320 176.300 0.080 0.000 0.992 214 D CA 1.541 55.584 54.000 0.072 0.000 0.833 214 D CB 0.129 41.009 40.800 0.133 0.000 0.954 214 D HN 0.465 nan 8.370 nan 0.000 0.455 215 E N -0.930 119.327 120.200 0.096 0.000 2.299 215 E HA 0.046 4.419 4.350 0.039 0.000 0.193 215 E C 0.225 176.848 176.600 0.039 0.000 0.998 215 E CA 0.391 56.842 56.400 0.085 0.000 0.851 215 E CB 0.074 29.861 29.700 0.145 0.000 0.795 215 E HN 0.253 nan 8.360 nan 0.000 0.492 216 N N 1.070 119.769 118.700 -0.002 0.000 2.696 216 N HA 0.128 4.892 4.740 0.039 0.000 0.308 216 N C -2.300 173.195 175.510 -0.026 0.000 1.915 216 N CA -1.043 51.986 53.050 -0.035 0.000 0.906 216 N CB 1.182 39.594 38.487 -0.124 0.000 1.284 216 N HN -0.059 nan 8.380 nan 0.000 0.488 217 P HA -0.201 nan 4.420 nan 0.000 0.221 217 P C 0.177 177.473 177.300 -0.006 0.000 1.151 217 P CA 1.664 64.762 63.100 -0.003 0.000 0.843 217 P CB 0.104 31.807 31.700 0.005 0.000 0.778 218 D N -2.339 118.059 120.400 -0.004 0.000 2.788 218 D HA 0.082 4.746 4.640 0.039 0.000 0.289 218 D C 0.874 177.177 176.300 0.005 0.000 1.340 218 D CA -0.407 53.593 54.000 -0.001 0.000 0.831 218 D CB -1.095 39.707 40.800 0.004 0.000 1.103 218 D HN 0.226 nan 8.370 nan 0.000 0.476 219 I N -0.437 120.135 120.570 0.004 0.000 3.968 219 I HA 0.105 4.298 4.170 0.039 0.000 0.328 219 I C 1.524 177.644 176.117 0.004 0.000 1.290 219 I CA -0.128 61.195 61.300 0.038 0.000 1.163 219 I CB 0.265 38.312 38.000 0.078 0.000 1.024 219 I HN -0.102 nan 8.210 nan 0.000 0.413 220 I N 1.589 122.133 120.570 -0.044 0.000 2.224 220 I HA -0.434 3.759 4.170 0.039 0.000 0.223 220 I C 1.903 177.973 176.117 -0.078 0.000 0.979 220 I CA 2.162 63.405 61.300 -0.094 0.000 1.295 220 I CB -0.731 37.231 38.000 -0.063 0.000 1.002 220 I HN 0.318 nan 8.210 nan 0.000 0.381 221 D N 0.630 121.006 120.400 -0.040 0.000 2.276 221 D HA -0.228 4.436 4.640 0.039 0.000 0.200 221 D C 1.629 177.921 176.300 -0.013 0.000 1.004 221 D CA 1.602 55.587 54.000 -0.025 0.000 0.898 221 D CB -0.376 40.417 40.800 -0.011 0.000 0.906 221 D HN 0.461 nan 8.370 nan 0.000 0.457 222 D N 0.189 120.592 120.400 0.005 0.000 2.120 222 D HA -0.009 4.655 4.640 0.039 0.000 0.202 222 D C 2.183 178.504 176.300 0.036 0.000 0.972 222 D CA 0.957 54.980 54.000 0.039 0.000 0.837 222 D CB -0.308 40.541 40.800 0.081 0.000 0.989 222 D HN 0.085 nan 8.370 nan 0.000 0.469 223 A N 1.729 124.543 122.820 -0.010 0.000 1.869 223 A HA -0.220 4.124 4.320 0.039 0.000 0.218 223 A C 2.411 179.932 177.584 -0.104 0.000 1.203 223 A CA 1.311 53.264 52.037 -0.141 0.000 0.638 223 A CB -1.094 17.463 19.000 -0.738 0.000 0.831 223 A HN 0.225 nan 8.150 nan 0.000 0.450 224 L N -0.775 120.381 121.223 -0.111 0.000 1.991 224 L HA -0.328 4.036 4.340 0.039 0.000 0.221 224 L C 2.725 179.587 176.870 -0.014 0.000 1.079 224 L CA 2.469 57.273 54.840 -0.061 0.000 0.778 224 L CB -0.630 41.401 42.059 -0.047 0.000 0.893 224 L HN 0.474 nan 8.230 nan 0.000 0.437 225 K N -0.576 119.824 120.400 -0.000 0.000 2.074 225 K HA -0.194 4.149 4.320 0.039 0.000 0.209 225 K C 1.051 177.675 176.600 0.039 0.000 1.048 225 K CA 1.367 57.666 56.287 0.020 0.000 0.926 225 K CB -0.248 32.266 32.500 0.023 0.000 0.713 225 K HN 0.364 nan 8.250 nan 0.000 0.444 226 N N 0.388 119.123 118.700 0.059 0.000 2.844 226 N HA 0.110 4.874 4.740 0.039 0.000 0.268 226 N C 0.170 175.757 175.510 0.129 0.000 1.574 226 N CA -0.224 52.880 53.050 0.090 0.000 0.838 226 N CB 0.461 39.010 38.487 0.104 0.000 1.177 226 N HN 0.031 nan 8.380 nan 0.000 0.495 227 R N -0.301 120.255 120.500 0.093 0.000 2.249 227 R HA -0.107 4.257 4.340 0.039 0.000 0.230 227 R C 1.990 178.401 176.300 0.185 0.000 1.121 227 R CA 1.073 57.239 56.100 0.110 0.000 0.997 227 R CB -0.025 30.315 30.300 0.067 0.000 0.867 227 R HN 0.308 nan 8.270 nan 0.000 0.465 228 S N 0.047 115.842 115.700 0.159 0.000 2.371 228 S HA -0.003 4.491 4.470 0.039 0.000 0.219 228 S C 2.156 176.849 174.600 0.155 0.000 1.040 228 S CA 0.745 59.039 58.200 0.156 0.000 0.958 228 S CB -0.143 63.129 63.200 0.120 0.000 0.860 228 S HN 0.384 nan 8.310 nan 0.000 0.487 229 G N 0.465 109.345 108.800 0.133 0.000 2.432 229 G HA2 -0.133 3.851 3.960 0.039 0.000 0.219 229 G HA3 -0.133 3.851 3.960 0.039 0.000 0.219 229 G C 1.256 176.192 174.900 0.060 0.000 1.135 229 G CA 0.848 45.996 45.100 0.080 0.000 0.767 229 G HN 0.541 nan 8.290 nan 0.000 0.550 230 F N 1.228 121.203 119.950 0.042 0.000 2.051 230 F HA -0.127 4.422 4.527 0.037 0.000 0.296 230 F C 2.764 178.619 175.800 0.092 0.000 1.122 230 F CA 1.758 59.820 58.000 0.103 0.000 1.201 230 F CB -0.462 38.633 39.000 0.157 0.000 0.978 230 F HN 0.010 nan 8.300 nan 0.000 0.472 231 V N 0.445 120.527 119.914 0.280 0.000 2.219 231 V HA -0.370 3.774 4.120 0.039 0.000 0.248 231 V C 2.324 178.402 176.094 -0.026 0.000 1.053 231 V CA 2.360 64.760 62.300 0.167 0.000 1.009 231 V CB -0.921 31.029 31.823 0.211 0.000 0.636 231 V HN 0.314 nan 8.190 nan 0.000 0.445 232 E N -0.154 120.052 120.200 0.010 0.000 2.208 232 E HA -0.291 4.083 4.350 0.039 0.000 0.202 232 E C 2.007 178.440 176.600 -0.278 0.000 1.014 232 E CA 1.944 58.324 56.400 -0.033 0.000 0.819 232 E CB -0.236 29.504 29.700 0.065 0.000 0.735 232 E HN 0.691 nan 8.360 nan 0.000 0.469 233 E N -1.192 118.768 120.200 -0.399 0.000 2.051 233 E HA -0.056 4.318 4.350 0.039 0.000 0.189 233 E C 1.924 178.125 176.600 -0.666 0.000 0.979 233 E CA 1.761 57.738 56.400 -0.705 0.000 0.803 233 E CB -0.521 28.462 29.700 -1.195 0.000 0.761 233 E HN 0.199 nan 8.360 nan 0.000 0.451 234 T N 1.360 115.641 114.554 -0.455 0.000 2.737 234 T HA -0.163 4.210 4.350 0.039 0.000 0.269 234 T C 1.703 176.315 174.700 -0.147 0.000 1.040 234 T CA 1.361 63.397 62.100 -0.106 0.000 1.142 234 T CB -0.287 68.609 68.868 0.046 0.000 0.861 234 T HN 0.153 nan 8.240 nan 0.000 0.456 235 L N 0.219 121.247 121.223 -0.324 0.000 2.265 235 L HA -0.032 4.332 4.340 0.039 0.000 0.215 235 L C 2.770 179.326 176.870 -0.523 0.000 1.117 235 L CA 1.049 55.606 54.840 -0.471 0.000 0.782 235 L CB -0.352 41.256 42.059 -0.751 0.000 0.914 235 L HN 0.189 nan 8.230 nan 0.000 0.441 236 R N -1.214 118.975 120.500 -0.518 0.000 2.105 236 R HA -0.129 4.235 4.340 0.039 0.000 0.214 236 R C 2.355 178.556 176.300 -0.165 0.000 1.091 236 R CA 0.637 56.542 56.100 -0.325 0.000 1.007 236 R CB -0.147 29.888 30.300 -0.441 0.000 0.912 236 R HN 0.166 nan 8.270 nan 0.000 0.450 237 Y N -0.192 119.882 120.300 -0.376 0.000 2.263 237 Y HA -0.068 4.505 4.550 0.038 0.000 0.292 237 Y C -0.054 175.623 175.900 -0.371 0.000 1.130 237 Y CA 1.310 59.167 58.100 -0.405 0.000 1.179 237 Y CB 0.368 38.538 38.460 -0.483 0.000 0.998 237 Y HN 0.014 nan 8.280 nan 0.000 0.532 238 Y N 0.217 120.555 120.300 0.063 0.000 2.584 238 Y HA 0.278 4.851 4.550 0.038 0.000 0.358 238 Y C 0.267 176.138 175.900 -0.047 0.000 1.028 238 Y CA -1.097 56.996 58.100 -0.012 0.000 1.148 238 Y CB 0.499 38.998 38.460 0.064 0.000 1.126 238 Y HN -0.262 nan 8.280 nan 0.000 0.658 239 S N 3.368 119.111 115.700 0.073 0.000 2.670 239 S HA -0.061 4.432 4.470 0.039 0.000 0.308 239 S C -1.516 173.074 174.600 -0.016 0.000 1.232 239 S CA -0.584 57.612 58.200 -0.006 0.000 1.126 239 S CB 0.505 63.712 63.200 0.012 0.000 0.897 239 S HN 0.478 nan 8.310 nan 0.000 0.508 240 P HA -0.055 nan 4.420 nan 0.000 0.216 240 P C 0.117 177.365 177.300 -0.087 0.000 1.153 240 P CA 1.086 64.156 63.100 -0.050 0.000 0.858 240 P CB 0.157 31.830 31.700 -0.046 0.000 0.789 241 I N 0.101 120.610 120.570 -0.102 0.000 2.330 241 I HA 0.100 4.293 4.170 0.039 0.000 0.286 241 I C 1.308 177.329 176.117 -0.160 0.000 1.025 241 I CA -0.508 60.698 61.300 -0.157 0.000 1.197 241 I CB 1.391 39.311 38.000 -0.133 0.000 1.358 241 I HN -0.134 nan 8.210 nan 0.000 0.467 242 Q N 5.392 125.053 119.800 -0.232 0.000 2.291 242 Q HA -0.056 4.308 4.340 0.039 0.000 0.206 242 Q C -0.422 175.580 176.000 0.005 0.000 0.976 242 Q CA 1.232 56.968 55.803 -0.112 0.000 0.875 242 Q CB 0.061 28.748 28.738 -0.084 0.000 0.927 242 Q HN 0.659 nan 8.270 nan 0.000 0.450 243 F N -3.646 116.214 119.950 -0.150 0.000 2.793 243 F HA 0.403 4.954 4.527 0.040 0.000 0.316 243 F C -1.854 173.769 175.800 -0.295 0.000 1.147 243 F CA -1.512 56.321 58.000 -0.277 0.000 0.930 243 F CB 0.402 39.046 39.000 -0.594 0.000 1.277 243 F HN -0.292 nan 8.300 nan 0.000 0.443 244 L N 3.326 124.550 121.223 0.002 0.000 2.265 244 L HA 0.480 4.843 4.340 0.039 0.000 0.289 244 L C -1.798 174.992 176.870 -0.133 0.000 1.033 244 L CA -1.533 53.254 54.840 -0.087 0.000 0.814 244 L CB 1.868 43.860 42.059 -0.112 0.000 1.203 244 L HN 0.542 nan 8.230 nan 0.000 0.423 245 P HA -0.022 nan 4.420 nan 0.000 0.238 245 P C 0.193 177.259 177.300 -0.390 0.000 1.183 245 P CA 0.567 63.467 63.100 -0.334 0.000 0.813 245 P CB 0.528 32.014 31.700 -0.356 0.000 0.944 246 H N 1.374 120.353 119.070 -0.153 0.000 2.788 246 H HA 0.424 5.003 4.556 0.039 0.000 0.254 246 H C 0.262 175.256 175.328 -0.557 0.000 1.541 246 H CA -0.032 55.858 56.048 -0.264 0.000 1.295 246 H CB 0.085 29.895 29.762 0.079 0.000 1.592 246 H HN -0.023 nan 8.280 nan 0.000 0.545 247 R N 2.140 122.081 120.500 -0.932 0.000 2.651 247 R HA 0.434 4.798 4.340 0.039 0.000 0.278 247 R C -1.265 174.377 176.300 -1.097 0.000 1.010 247 R CA -0.828 54.840 56.100 -0.721 0.000 0.896 247 R CB 1.468 31.622 30.300 -0.243 0.000 1.211 247 R HN 0.226 nan 8.270 nan 0.000 0.456 248 F N -0.200 119.796 119.950 0.077 0.000 2.591 248 F HA 0.596 5.146 4.527 0.039 0.000 0.309 248 F C 0.341 176.078 175.800 -0.104 0.000 1.098 248 F CA -1.344 56.662 58.000 0.009 0.000 0.937 248 F CB 1.604 40.595 39.000 -0.015 0.000 1.250 248 F HN 0.538 nan 8.300 nan 0.000 0.447 249 A N 1.000 123.794 122.820 -0.043 0.000 2.522 249 A HA 0.496 4.840 4.320 0.039 0.000 0.256 249 A C 0.877 178.371 177.584 -0.150 0.000 1.086 249 A CA 0.411 52.263 52.037 -0.309 0.000 0.763 249 A CB -0.101 18.734 19.000 -0.274 0.000 1.024 249 A HN 1.148 nan 8.150 nan 0.000 0.502 250 A N 2.614 125.322 122.820 -0.185 0.000 2.238 250 A HA 0.423 4.767 4.320 0.039 0.000 0.210 250 A C 0.516 178.041 177.584 -0.098 0.000 1.179 250 A CA 0.804 52.788 52.037 -0.088 0.000 0.827 250 A CB -0.158 18.815 19.000 -0.046 0.000 0.856 250 A HN 0.967 nan 8.150 nan 0.000 0.488 251 E N -1.151 118.959 120.200 -0.150 0.000 2.392 251 E HA 0.272 4.645 4.350 0.039 0.000 0.281 251 E C -2.126 174.373 176.600 -0.167 0.000 1.088 251 E CA -1.081 55.245 56.400 -0.125 0.000 0.850 251 E CB -0.011 29.631 29.700 -0.097 0.000 1.267 251 E HN -0.087 nan 8.360 nan 0.000 0.438 252 D N 0.968 121.284 120.400 -0.141 0.000 2.434 252 D HA 0.372 5.036 4.640 0.039 0.000 0.252 252 D C -0.814 175.348 176.300 -0.230 0.000 1.185 252 D CA 0.783 54.679 54.000 -0.174 0.000 0.886 252 D CB 1.048 41.756 40.800 -0.153 0.000 1.148 252 D HN 0.376 nan 8.370 nan 0.000 0.483 253 S N 0.918 116.464 115.700 -0.256 0.000 2.720 253 S HA 0.550 5.043 4.470 0.039 0.000 0.287 253 S C -1.009 173.461 174.600 -0.217 0.000 1.168 253 S CA -0.675 57.385 58.200 -0.233 0.000 0.832 253 S CB 0.910 64.088 63.200 -0.036 0.000 1.166 253 S HN 0.373 nan 8.310 nan 0.000 0.493 254 Y N 0.129 120.428 120.300 -0.001 0.000 2.654 254 Y HA 0.773 5.346 4.550 0.039 0.000 0.327 254 Y C -0.231 175.610 175.900 -0.099 0.000 1.122 254 Y CA -1.141 56.914 58.100 -0.075 0.000 1.227 254 Y CB 1.245 39.665 38.460 -0.066 0.000 1.370 254 Y HN 0.345 nan 8.280 nan 0.000 0.528 255 I N 1.069 121.641 120.570 0.003 0.000 2.724 255 I HA 0.056 4.250 4.170 0.039 0.000 0.284 255 I C -0.390 175.635 176.117 -0.153 0.000 1.388 255 I CA -0.373 60.827 61.300 -0.168 0.000 1.081 255 I CB 1.374 39.256 38.000 -0.197 0.000 1.368 255 I HN 0.926 nan 8.210 nan 0.000 0.429 256 N N 2.935 121.540 118.700 -0.159 0.000 1.629 256 N HA -0.333 4.431 4.740 0.039 0.000 0.153 256 N C 0.481 175.890 175.510 -0.168 0.000 0.652 256 N CA 1.984 54.958 53.050 -0.128 0.000 1.156 256 N CB -0.502 37.934 38.487 -0.084 0.000 1.324 256 N HN 0.743 nan 8.380 nan 0.000 0.449 257 N N 1.388 119.998 118.700 -0.149 0.000 2.480 257 N HA 0.183 4.947 4.740 0.039 0.000 0.281 257 N C -1.858 173.562 175.510 -0.150 0.000 1.381 257 N CA 0.101 53.027 53.050 -0.207 0.000 0.903 257 N CB 0.393 38.798 38.487 -0.135 0.000 1.274 257 N HN 0.152 nan 8.380 nan 0.000 0.505 258 K N 0.599 120.917 120.400 -0.136 0.000 2.244 258 K HA 0.253 4.597 4.320 0.039 0.000 0.260 258 K C -0.606 175.983 176.600 -0.018 0.000 0.951 258 K CA -0.550 55.648 56.287 -0.147 0.000 0.826 258 K CB 2.016 34.271 32.500 -0.409 0.000 1.108 258 K HN 0.078 nan 8.250 nan 0.000 0.433 259 K N 4.189 124.624 120.400 0.059 0.000 2.264 259 K HA 0.232 4.575 4.320 0.039 0.000 0.277 259 K C -0.264 176.284 176.600 -0.088 0.000 1.067 259 K CA -0.540 55.814 56.287 0.111 0.000 0.900 259 K CB 0.393 33.005 32.500 0.187 0.000 1.124 259 K HN 0.344 nan 8.250 nan 0.000 0.469 260 I N 4.605 125.057 120.570 -0.196 0.000 2.371 260 I HA 0.148 4.342 4.170 0.039 0.000 0.290 260 I C 0.010 176.088 176.117 -0.065 0.000 1.028 260 I CA -0.626 60.558 61.300 -0.193 0.000 1.345 260 I CB 0.873 38.709 38.000 -0.274 0.000 1.407 260 I HN 0.538 nan 8.210 nan 0.000 0.501 261 K N 5.253 125.699 120.400 0.076 0.000 2.234 261 K HA 0.233 4.577 4.320 0.039 0.000 0.282 261 K C 0.157 176.764 176.600 0.011 0.000 1.039 261 K CA -0.739 55.576 56.287 0.047 0.000 0.928 261 K CB 1.034 33.597 32.500 0.105 0.000 1.039 261 K HN 0.367 nan 8.250 nan 0.000 0.470 262 K N 2.197 122.574 120.400 -0.039 0.000 2.366 262 K HA -0.122 4.222 4.320 0.039 0.000 0.272 262 K C 0.462 177.053 176.600 -0.014 0.000 1.151 262 K CA 1.164 57.418 56.287 -0.054 0.000 1.173 262 K CB -0.521 31.945 32.500 -0.058 0.000 0.853 262 K HN 0.891 nan 8.250 nan 0.000 0.473 263 G N 3.711 112.514 108.800 0.004 0.000 3.031 263 G HA2 -0.225 3.758 3.960 0.039 0.000 0.198 263 G HA3 -0.225 3.758 3.960 0.039 0.000 0.198 263 G C -0.531 174.445 174.900 0.126 0.000 1.242 263 G CA -0.219 44.902 45.100 0.035 0.000 0.878 263 G HN 0.710 nan 8.290 nan 0.000 0.493 264 D N 2.135 122.627 120.400 0.154 0.000 3.277 264 D HA 0.158 4.822 4.640 0.039 0.000 0.203 264 D C 0.756 177.224 176.300 0.279 0.000 1.057 264 D CA 0.967 55.127 54.000 0.268 0.000 0.751 264 D CB 0.372 41.398 40.800 0.377 0.000 1.155 264 D HN 0.624 nan 8.370 nan 0.000 0.536 265 Q N 1.236 121.206 119.800 0.283 0.000 2.352 265 Q HA 0.314 4.678 4.340 0.039 0.000 0.260 265 Q C -1.075 174.977 176.000 0.088 0.000 0.976 265 Q CA -0.462 55.468 55.803 0.212 0.000 0.881 265 Q CB 0.788 29.643 28.738 0.195 0.000 1.235 265 Q HN 0.242 nan 8.270 nan 0.000 0.419 266 V N 6.455 126.326 119.914 -0.072 0.000 2.326 266 V HA 0.318 4.462 4.120 0.039 0.000 0.281 266 V C -0.259 175.724 176.094 -0.186 0.000 1.015 266 V CA -0.480 61.810 62.300 -0.017 0.000 0.823 266 V CB 1.068 32.990 31.823 0.164 0.000 1.009 266 V HN 0.695 nan 8.190 nan 0.000 0.436 267 I N 5.164 125.577 120.570 -0.262 0.000 2.291 267 I HA 0.290 4.484 4.170 0.039 0.000 0.290 267 I C -0.174 175.754 176.117 -0.315 0.000 1.050 267 I CA -0.397 60.663 61.300 -0.400 0.000 1.245 267 I CB 1.442 39.052 38.000 -0.650 0.000 1.405 267 I HN 0.261 nan 8.210 nan 0.000 0.478 268 V N 7.837 127.580 119.914 -0.285 0.000 2.334 268 V HA 0.170 4.314 4.120 0.039 0.000 0.267 268 V C -0.490 175.486 176.094 -0.197 0.000 1.040 268 V CA -0.407 61.773 62.300 -0.199 0.000 0.866 268 V CB 0.516 32.237 31.823 -0.170 0.000 1.019 268 V HN 0.370 nan 8.190 nan 0.000 0.468 269 Y N 5.979 126.130 120.300 -0.248 0.000 2.539 269 Y HA 0.247 4.821 4.550 0.040 0.000 0.352 269 Y C 1.085 176.981 175.900 -0.007 0.000 1.004 269 Y CA -0.251 57.796 58.100 -0.089 0.000 1.278 269 Y CB 0.516 38.852 38.460 -0.206 0.000 1.136 269 Y HN 0.537 nan 8.280 nan 0.000 0.528 270 L N 2.299 123.597 121.223 0.126 0.000 1.961 270 L HA -0.092 4.272 4.340 0.039 0.000 0.209 270 L C 2.515 179.476 176.870 0.151 0.000 1.075 270 L CA 1.265 56.155 54.840 0.083 0.000 0.749 270 L CB -1.009 41.071 42.059 0.035 0.000 0.890 270 L HN 0.902 nan 8.230 nan 0.000 0.433 271 G N 0.103 109.002 108.800 0.166 0.000 2.863 271 G HA2 -0.496 3.487 3.960 0.039 0.000 0.248 271 G HA3 -0.496 3.487 3.960 0.039 0.000 0.248 271 G C 1.729 176.741 174.900 0.186 0.000 1.155 271 G CA 2.052 47.254 45.100 0.170 0.000 0.752 271 G HN 0.430 nan 8.290 nan 0.000 0.666 272 S N 1.004 116.845 115.700 0.235 0.000 2.368 272 S HA -0.128 4.365 4.470 0.039 0.000 0.226 272 S C 2.763 177.488 174.600 0.209 0.000 1.044 272 S CA 2.395 60.724 58.200 0.215 0.000 1.062 272 S CB -0.825 62.542 63.200 0.278 0.000 0.931 272 S HN 1.294 nan 8.310 nan 0.000 0.440 273 A N 1.263 124.206 122.820 0.206 0.000 2.009 273 A HA -0.201 4.143 4.320 0.039 0.000 0.222 273 A C 1.885 179.686 177.584 0.363 0.000 1.175 273 A CA 2.275 54.441 52.037 0.214 0.000 0.651 273 A CB -1.187 17.869 19.000 0.094 0.000 0.815 273 A HN 0.695 nan 8.150 nan 0.000 0.459 274 N N -1.207 117.707 118.700 0.356 0.000 2.521 274 N HA 0.004 4.768 4.740 0.039 0.000 0.188 274 N C 1.348 177.135 175.510 0.462 0.000 1.146 274 N CA 0.414 53.759 53.050 0.492 0.000 0.893 274 N CB 0.093 38.740 38.487 0.266 0.000 0.975 274 N HN 0.265 nan 8.380 nan 0.000 0.451 275 R N -0.013 120.684 120.500 0.329 0.000 2.437 275 R HA 0.099 4.462 4.340 0.039 0.000 0.257 275 R C -0.428 176.020 176.300 0.247 0.000 0.927 275 R CA -0.145 56.110 56.100 0.259 0.000 1.078 275 R CB -0.265 30.117 30.300 0.136 0.000 1.161 275 R HN 0.255 nan 8.270 nan 0.000 0.529 276 D N 2.329 122.864 120.400 0.225 0.000 2.586 276 D HA -0.123 4.541 4.640 0.039 0.000 0.234 276 D C 0.770 177.138 176.300 0.113 0.000 1.132 276 D CA 0.527 54.599 54.000 0.122 0.000 0.860 276 D CB 1.104 41.931 40.800 0.045 0.000 1.159 276 D HN 0.336 nan 8.370 nan 0.000 0.490 277 E N 1.655 121.911 120.200 0.093 0.000 2.158 277 E HA -0.116 4.257 4.350 0.039 0.000 0.191 277 E C 1.621 178.246 176.600 0.041 0.000 0.982 277 E CA 0.625 57.072 56.400 0.078 0.000 0.823 277 E CB -0.321 29.413 29.700 0.057 0.000 0.766 277 E HN 0.344 nan 8.360 nan 0.000 0.468 278 T N -1.229 113.355 114.554 0.050 0.000 3.155 278 T HA -0.002 4.372 4.350 0.039 0.000 0.264 278 T C 0.154 174.817 174.700 -0.062 0.000 1.160 278 T CA 0.801 62.915 62.100 0.025 0.000 1.075 278 T CB -0.213 68.709 68.868 0.091 0.000 0.921 278 T HN 0.213 nan 8.240 nan 0.000 0.533 279 F N -0.980 118.774 119.950 -0.327 0.000 2.699 279 F HA 0.458 5.008 4.527 0.039 0.000 0.295 279 F C -0.007 175.439 175.800 -0.590 0.000 1.052 279 F CA -0.599 57.034 58.000 -0.612 0.000 1.239 279 F CB 0.878 39.186 39.000 -1.153 0.000 1.018 279 F HN 0.021 nan 8.300 nan 0.000 0.627 280 F N 1.092 121.064 119.950 0.035 0.000 2.445 280 F HA 0.273 4.823 4.527 0.038 0.000 0.348 280 F C -0.031 175.762 175.800 -0.012 0.000 1.125 280 F CA -1.405 56.593 58.000 -0.004 0.000 0.983 280 F CB 0.645 39.649 39.000 0.007 0.000 1.198 280 F HN -0.295 nan 8.300 nan 0.000 0.436 281 D N 4.112 124.604 120.400 0.152 0.000 2.533 281 D HA -0.062 4.601 4.640 0.039 0.000 0.236 281 D C 0.404 176.754 176.300 0.083 0.000 1.137 281 D CA 0.900 54.947 54.000 0.077 0.000 0.867 281 D CB 0.530 41.354 40.800 0.041 0.000 1.170 281 D HN 0.686 nan 8.370 nan 0.000 0.474 282 E N 0.929 121.168 120.200 0.066 0.000 2.199 282 E HA -0.214 4.160 4.350 0.039 0.000 0.208 282 E C -1.525 175.122 176.600 0.078 0.000 1.310 282 E CA -0.188 56.248 56.400 0.061 0.000 0.709 282 E CB -0.637 29.087 29.700 0.041 0.000 1.127 282 E HN 0.464 nan 8.360 nan 0.000 0.354 283 P HA -0.256 nan 4.420 nan 0.000 0.214 283 P C 0.974 178.336 177.300 0.103 0.000 1.172 283 P CA 1.746 64.932 63.100 0.143 0.000 0.925 283 P CB 0.092 31.920 31.700 0.213 0.000 0.793 284 D N -0.086 120.379 120.400 0.110 0.000 2.244 284 D HA -0.148 4.516 4.640 0.039 0.000 0.197 284 D C 1.280 177.720 176.300 0.233 0.000 1.006 284 D CA 0.818 54.899 54.000 0.134 0.000 0.888 284 D CB -0.876 39.981 40.800 0.095 0.000 0.912 284 D HN 0.251 nan 8.370 nan 0.000 0.452 285 L N -1.098 120.208 121.223 0.140 0.000 2.470 285 L HA 0.090 4.454 4.340 0.039 0.000 0.243 285 L C 0.928 177.793 176.870 -0.008 0.000 1.227 285 L CA -0.435 54.466 54.840 0.102 0.000 0.824 285 L CB 0.231 42.317 42.059 0.045 0.000 1.175 285 L HN -0.137 nan 8.230 nan 0.000 0.503 286 F N 0.560 120.314 119.950 -0.326 0.000 2.730 286 F HA 0.236 4.787 4.527 0.039 0.000 0.295 286 F C 0.939 176.553 175.800 -0.311 0.000 1.143 286 F CA -0.554 57.116 58.000 -0.550 0.000 1.367 286 F CB -0.170 38.394 39.000 -0.728 0.000 0.970 286 F HN 0.224 nan 8.300 nan 0.000 0.514 287 K N 2.322 122.617 120.400 -0.176 0.000 2.438 287 K HA -0.043 4.301 4.320 0.039 0.000 0.270 287 K C -0.137 176.309 176.600 -0.257 0.000 1.095 287 K CA 0.394 56.596 56.287 -0.141 0.000 1.174 287 K CB 0.087 32.524 32.500 -0.105 0.000 0.830 287 K HN 0.338 nan 8.250 nan 0.000 0.487 288 I N 3.234 123.714 120.570 -0.150 0.000 2.315 288 I HA 0.141 4.334 4.170 0.039 0.000 0.291 288 I C 1.186 177.250 176.117 -0.088 0.000 1.006 288 I CA 0.431 61.631 61.300 -0.168 0.000 1.265 288 I CB 1.339 39.336 38.000 -0.004 0.000 1.387 288 I HN 1.012 nan 8.210 nan 0.000 0.475 289 G N 5.122 113.858 108.800 -0.107 0.000 2.205 289 G HA2 -0.184 3.800 3.960 0.039 0.000 0.180 289 G HA3 -0.184 3.800 3.960 0.039 0.000 0.180 289 G C 0.401 175.280 174.900 -0.035 0.000 1.004 289 G CA -0.734 44.341 45.100 -0.043 0.000 0.670 289 G HN 0.563 nan 8.290 nan 0.000 0.496 290 R N -0.164 120.292 120.500 -0.072 0.000 2.655 290 R HA 0.112 4.475 4.340 0.039 0.000 0.266 290 R C 1.068 177.389 176.300 0.034 0.000 0.981 290 R CA 0.758 56.842 56.100 -0.027 0.000 1.098 290 R CB 0.191 30.437 30.300 -0.089 0.000 0.928 290 R HN 0.316 nan 8.270 nan 0.000 0.425 291 R N 1.213 121.755 120.500 0.071 0.000 2.586 291 R HA 0.100 4.463 4.340 0.039 0.000 0.306 291 R C -0.390 175.983 176.300 0.121 0.000 1.079 291 R CA 0.054 56.200 56.100 0.077 0.000 1.083 291 R CB 0.374 30.700 30.300 0.043 0.000 1.306 291 R HN 0.407 nan 8.270 nan 0.000 0.567 292 E N 0.778 121.110 120.200 0.220 0.000 2.293 292 E HA 0.182 4.555 4.350 0.039 0.000 0.270 292 E C -0.987 175.840 176.600 0.378 0.000 0.879 292 E CA -0.766 55.814 56.400 0.299 0.000 0.756 292 E CB 2.116 32.014 29.700 0.330 0.000 1.208 292 E HN 0.035 nan 8.360 nan 0.000 0.428 293 M N 2.809 122.591 119.600 0.303 0.000 2.238 293 M HA 0.119 4.623 4.480 0.039 0.000 0.347 293 M C -0.380 176.156 176.300 0.393 0.000 1.173 293 M CA -0.106 55.334 55.300 0.234 0.000 1.147 293 M CB 0.302 32.981 32.600 0.131 0.000 1.547 293 M HN 0.520 nan 8.290 nan 0.000 0.455 294 H N 3.277 122.561 119.070 0.356 0.000 2.467 294 H HA 0.368 4.946 4.556 0.038 0.000 0.326 294 H C -0.716 174.760 175.328 0.248 0.000 1.094 294 H CA -0.923 55.361 56.048 0.394 0.000 1.253 294 H CB 0.322 30.174 29.762 0.151 0.000 1.439 294 H HN 0.756 nan 8.280 nan 0.000 0.479 295 L N 3.048 124.401 121.223 0.218 0.000 2.873 295 L HA 0.181 4.545 4.340 0.039 0.000 0.252 295 L C 1.633 178.551 176.870 0.079 0.000 1.266 295 L CA 0.197 55.041 54.840 0.005 0.000 1.111 295 L CB -0.657 41.271 42.059 -0.218 0.000 1.440 295 L HN 0.932 nan 8.230 nan 0.000 0.427 296 A N -0.166 122.783 122.820 0.216 0.000 1.897 296 A HA -0.061 4.282 4.320 0.039 0.000 0.215 296 A C 1.568 179.142 177.584 -0.017 0.000 1.181 296 A CA 1.114 53.206 52.037 0.092 0.000 0.620 296 A CB -0.293 18.746 19.000 0.064 0.000 0.821 296 A HN 0.390 nan 8.150 nan 0.000 0.443 297 F N 0.004 120.031 119.950 0.129 0.000 2.692 297 F HA 0.396 4.960 4.527 0.062 0.000 0.303 297 F C 1.687 177.500 175.800 0.021 0.000 1.114 297 F CA 0.144 58.185 58.000 0.069 0.000 1.361 297 F CB -0.490 38.551 39.000 0.068 0.000 1.063 297 F HN 0.466 nan 8.300 nan 0.000 0.550 298 G N 1.113 109.997 108.800 0.140 0.000 2.525 298 G HA2 -0.252 3.731 3.960 0.039 0.000 0.248 298 G HA3 -0.252 3.731 3.960 0.039 0.000 0.248 298 G C -0.633 174.279 174.900 0.020 0.000 1.238 298 G CA -0.173 44.957 45.100 0.051 0.000 0.926 298 G HN 0.418 nan 8.290 nan 0.000 0.574 299 I N -0.516 120.058 120.570 0.005 0.000 2.696 299 I HA 0.566 4.760 4.170 0.039 0.000 0.287 299 I C 0.038 176.144 176.117 -0.018 0.000 1.702 299 I CA 0.923 62.214 61.300 -0.015 0.000 1.070 299 I CB 0.946 38.905 38.000 -0.068 0.000 1.569 299 I HN 2.845 nan 8.210 nan 0.000 0.455 300 G N 5.369 114.164 108.800 -0.008 0.000 2.331 300 G HA2 -0.003 3.981 3.960 0.039 0.000 0.402 300 G HA3 -0.003 3.981 3.960 0.039 0.000 0.402 300 G C 0.350 175.231 174.900 -0.032 0.000 1.275 300 G CA -0.286 44.800 45.100 -0.023 0.000 1.003 300 G HN 1.338 nan 8.290 nan 0.000 0.500 301 I N -2.745 117.762 120.570 -0.105 0.000 2.315 301 I HA -0.113 4.081 4.170 0.039 0.000 0.251 301 I C 1.680 177.640 176.117 -0.262 0.000 1.125 301 I CA 1.880 63.044 61.300 -0.227 0.000 1.392 301 I CB -0.289 37.437 38.000 -0.457 0.000 1.065 301 I HN 0.457 nan 8.210 nan 0.000 0.424 302 H N 0.883 119.884 119.070 -0.115 0.000 2.533 302 H HA 0.335 4.915 4.556 0.039 0.000 0.271 302 H C 0.905 176.281 175.328 0.080 0.000 1.000 302 H CA -0.168 55.897 56.048 0.028 0.000 1.149 302 H CB 0.056 29.823 29.762 0.008 0.000 1.375 302 H HN 0.404 nan 8.280 nan 0.000 0.582 303 M N 0.406 120.088 119.600 0.138 0.000 2.252 303 M HA -0.068 4.435 4.480 0.039 0.000 0.321 303 M C 0.257 176.622 176.300 0.108 0.000 1.070 303 M CA 0.271 55.637 55.300 0.110 0.000 1.143 303 M CB 0.606 33.242 32.600 0.059 0.000 1.498 303 M HN 0.181 nan 8.290 nan 0.000 0.445 304 C N 5.607 124.960 119.300 0.089 0.000 2.601 304 C HA 0.009 4.493 4.460 0.039 0.000 0.405 304 C C 1.636 176.578 174.990 -0.079 0.000 1.441 304 C CA -0.416 58.615 59.018 0.022 0.000 1.555 304 C CB -1.289 26.470 27.740 0.031 0.000 2.450 304 C HN 0.934 nan 8.230 nan 0.000 0.614 305 L N 5.912 127.102 121.223 -0.055 0.000 2.291 305 L HA 0.205 4.569 4.340 0.039 0.000 0.214 305 L C 2.109 178.847 176.870 -0.220 0.000 1.120 305 L CA 2.237 57.013 54.840 -0.106 0.000 0.799 305 L CB -0.319 41.671 42.059 -0.115 0.000 0.925 305 L HN 0.831 nan 8.230 nan 0.000 0.446 306 G N -1.794 106.854 108.800 -0.253 0.000 3.042 306 G HA2 0.135 4.119 3.960 0.039 0.000 0.212 306 G HA3 0.135 4.119 3.960 0.039 0.000 0.212 306 G C 1.503 176.283 174.900 -0.200 0.000 1.166 306 G CA 0.436 45.410 45.100 -0.209 0.000 0.767 306 G HN 0.536 nan 8.290 nan 0.000 0.546 307 A N 2.321 124.903 122.820 -0.396 0.000 1.870 307 A HA -0.106 4.238 4.320 0.039 0.000 0.219 307 A C 0.663 178.019 177.584 -0.380 0.000 1.224 307 A CA 2.095 53.640 52.037 -0.820 0.000 0.650 307 A CB -1.314 17.197 19.000 -0.816 0.000 0.836 307 A HN 0.355 nan 8.150 nan 0.000 0.454 308 P HA -0.130 nan 4.420 nan 0.000 0.218 308 P C 1.592 178.918 177.300 0.043 0.000 1.148 308 P CA 0.954 64.045 63.100 -0.014 0.000 0.822 308 P CB -0.073 31.650 31.700 0.038 0.000 0.784 309 L N 0.059 121.317 121.223 0.058 0.000 1.976 309 L HA -0.126 4.237 4.340 0.039 0.000 0.209 309 L C 2.266 179.193 176.870 0.096 0.000 1.071 309 L CA 2.327 57.225 54.840 0.096 0.000 0.746 309 L CB -1.629 40.508 42.059 0.130 0.000 0.890 309 L HN -0.099 nan 8.230 nan 0.000 0.432 310 A N -0.696 122.184 122.820 0.100 0.000 1.930 310 A HA -0.171 4.173 4.320 0.039 0.000 0.217 310 A C 2.311 180.012 177.584 0.195 0.000 1.175 310 A CA 1.309 53.446 52.037 0.166 0.000 0.627 310 A CB -0.538 18.618 19.000 0.260 0.000 0.815 310 A HN 0.480 nan 8.150 nan 0.000 0.443 311 R N -0.643 119.972 120.500 0.191 0.000 2.117 311 R HA -0.141 4.223 4.340 0.039 0.000 0.243 311 R C 2.077 178.474 176.300 0.162 0.000 1.143 311 R CA 1.416 57.638 56.100 0.203 0.000 0.968 311 R CB -0.765 29.635 30.300 0.167 0.000 0.863 311 R HN 0.568 nan 8.270 nan 0.000 0.444 312 L N 0.826 122.130 121.223 0.135 0.000 2.022 312 L HA -0.130 4.233 4.340 0.039 0.000 0.204 312 L C 2.151 179.095 176.870 0.123 0.000 1.076 312 L CA 1.407 56.321 54.840 0.123 0.000 0.749 312 L CB -0.376 41.753 42.059 0.116 0.000 0.903 312 L HN 0.195 nan 8.230 nan 0.000 0.439 313 E N -0.110 120.160 120.200 0.117 0.000 2.114 313 E HA -0.300 4.073 4.350 0.039 0.000 0.199 313 E C 2.042 178.712 176.600 0.116 0.000 1.008 313 E CA 1.515 57.975 56.400 0.100 0.000 0.810 313 E CB -0.154 29.597 29.700 0.085 0.000 0.739 313 E HN 0.611 nan 8.360 nan 0.000 0.456 314 A N 0.700 123.606 122.820 0.143 0.000 1.841 314 A HA -0.268 4.076 4.320 0.039 0.000 0.216 314 A C 2.272 179.958 177.584 0.170 0.000 1.199 314 A CA 2.041 54.179 52.037 0.168 0.000 0.621 314 A CB -1.080 18.035 19.000 0.192 0.000 0.835 314 A HN 0.275 nan 8.150 nan 0.000 0.445 315 S N -0.199 115.597 115.700 0.160 0.000 2.359 315 S HA -0.208 4.285 4.470 0.039 0.000 0.222 315 S C 1.942 176.613 174.600 0.118 0.000 1.038 315 S CA 1.837 60.123 58.200 0.143 0.000 1.051 315 S CB -0.737 62.541 63.200 0.130 0.000 0.944 315 S HN 0.441 nan 8.310 nan 0.000 0.433 316 I N 1.856 122.492 120.570 0.110 0.000 2.113 316 I HA -0.263 3.931 4.170 0.039 0.000 0.242 316 I C 2.887 179.072 176.117 0.113 0.000 1.064 316 I CA 1.485 62.842 61.300 0.096 0.000 1.320 316 I CB -0.808 37.244 38.000 0.087 0.000 1.028 316 I HN 0.440 nan 8.210 nan 0.000 0.406 317 A N 0.871 123.786 122.820 0.157 0.000 1.858 317 A HA -0.236 4.108 4.320 0.039 0.000 0.216 317 A C 2.278 179.964 177.584 0.171 0.000 1.190 317 A CA 1.815 53.999 52.037 0.246 0.000 0.617 317 A CB -1.002 18.206 19.000 0.346 0.000 0.827 317 A HN 0.410 nan 8.150 nan 0.000 0.443 318 L N 1.047 122.362 121.223 0.153 0.000 2.030 318 L HA -0.297 4.066 4.340 0.039 0.000 0.222 318 L C 2.078 178.972 176.870 0.040 0.000 1.082 318 L CA 2.804 57.705 54.840 0.102 0.000 0.785 318 L CB -1.039 41.086 42.059 0.110 0.000 0.895 318 L HN 0.611 nan 8.230 nan 0.000 0.439 319 N N -0.683 118.042 118.700 0.042 0.000 2.028 319 N HA -0.230 4.534 4.740 0.039 0.000 0.194 319 N C 1.580 177.094 175.510 0.007 0.000 1.050 319 N CA 1.915 54.974 53.050 0.014 0.000 0.848 319 N CB -0.296 38.206 38.487 0.026 0.000 1.038 319 N HN 0.497 nan 8.380 nan 0.000 0.423 320 D N 1.002 121.418 120.400 0.026 0.000 2.200 320 D HA -0.213 4.451 4.640 0.039 0.000 0.192 320 D C 2.086 178.347 176.300 -0.066 0.000 1.008 320 D CA 1.174 55.171 54.000 -0.005 0.000 0.872 320 D CB -0.210 40.617 40.800 0.045 0.000 0.923 320 D HN 0.412 nan 8.370 nan 0.000 0.447 321 I N 0.911 121.455 120.570 -0.044 0.000 2.036 321 I HA -0.289 3.905 4.170 0.039 0.000 0.231 321 I C 2.739 178.880 176.117 0.040 0.000 1.044 321 I CA 0.799 62.090 61.300 -0.014 0.000 1.315 321 I CB -0.520 37.513 38.000 0.054 0.000 1.051 321 I HN -0.014 nan 8.210 nan 0.000 0.391 322 L N 0.607 121.855 121.223 0.041 0.000 2.054 322 L HA -0.325 4.039 4.340 0.039 0.000 0.220 322 L C 1.918 178.780 176.870 -0.013 0.000 1.081 322 L CA 1.689 56.543 54.840 0.023 0.000 0.780 322 L CB -0.852 41.181 42.059 -0.043 0.000 0.893 322 L HN 0.442 nan 8.230 nan 0.000 0.438 323 N N -1.543 117.131 118.700 -0.043 0.000 2.575 323 N HA -0.143 4.620 4.740 0.039 0.000 0.192 323 N C 1.217 176.650 175.510 -0.128 0.000 1.200 323 N CA 0.363 53.372 53.050 -0.069 0.000 0.897 323 N CB 0.061 38.517 38.487 -0.052 0.000 0.990 323 N HN 0.457 nan 8.380 nan 0.000 0.449 324 H N -0.795 118.076 119.070 -0.332 0.000 3.241 324 H HA 0.181 4.761 4.556 0.040 0.000 0.260 324 H C -0.808 174.019 175.328 -0.834 0.000 1.084 324 H CA 0.014 55.686 56.048 -0.626 0.000 1.203 324 H CB 0.617 29.831 29.762 -0.912 0.000 1.524 324 H HN -0.072 nan 8.280 nan 0.000 0.521 325 F N 1.505 121.454 119.950 -0.002 0.000 2.499 325 F HA 0.305 4.855 4.527 0.038 0.000 0.333 325 F C 1.111 176.882 175.800 -0.048 0.000 1.138 325 F CA -1.087 56.900 58.000 -0.022 0.000 0.945 325 F CB 1.659 40.664 39.000 0.009 0.000 1.181 325 F HN -0.277 nan 8.300 nan 0.000 0.435 326 K N 2.432 122.896 120.400 0.107 0.000 1.975 326 K HA -0.157 4.187 4.320 0.039 0.000 0.230 326 K C 1.027 177.664 176.600 0.061 0.000 1.044 326 K CA 1.586 57.901 56.287 0.046 0.000 1.022 326 K CB -0.101 32.416 32.500 0.027 0.000 0.739 326 K HN 0.809 nan 8.250 nan 0.000 0.446 327 R N -0.537 120.000 120.500 0.061 0.000 2.730 327 R HA 0.640 5.004 4.340 0.039 0.000 0.228 327 R C -0.082 176.231 176.300 0.021 0.000 1.312 327 R CA -0.616 55.504 56.100 0.033 0.000 1.093 327 R CB 0.663 30.971 30.300 0.014 0.000 1.583 327 R HN 0.090 nan 8.270 nan 0.000 0.535 328 I N 0.288 120.848 120.570 -0.016 0.000 2.588 328 I HA 0.253 4.447 4.170 0.039 0.000 0.278 328 I C -0.926 175.158 176.117 -0.055 0.000 1.144 328 I CA -0.448 60.812 61.300 -0.066 0.000 1.074 328 I CB 1.781 39.743 38.000 -0.063 0.000 1.235 328 I HN 0.565 nan 8.210 nan 0.000 0.472 329 K N 6.219 126.580 120.400 -0.066 0.000 2.221 329 K HA 0.681 5.025 4.320 0.039 0.000 0.243 329 K C -0.987 175.572 176.600 -0.068 0.000 0.968 329 K CA -0.724 55.547 56.287 -0.026 0.000 0.846 329 K CB 2.214 34.711 32.500 -0.005 0.000 1.141 329 K HN 0.496 nan 8.250 nan 0.000 0.434 330 I N 3.313 123.870 120.570 -0.023 0.000 2.460 330 I HA 0.016 4.210 4.170 0.039 0.000 0.277 330 I C -0.173 175.856 176.117 -0.146 0.000 1.057 330 I CA -0.602 60.598 61.300 -0.166 0.000 1.179 330 I CB 1.134 38.952 38.000 -0.303 0.000 1.329 330 I HN 0.593 nan 8.210 nan 0.000 0.478 331 D N 5.257 125.604 120.400 -0.089 0.000 2.660 331 D HA -0.186 4.477 4.640 0.039 0.000 0.253 331 D C 0.364 176.619 176.300 -0.075 0.000 1.256 331 D CA 0.946 54.934 54.000 -0.019 0.000 0.914 331 D CB 0.484 41.278 40.800 -0.010 0.000 1.137 331 D HN 0.415 nan 8.370 nan 0.000 0.542 332 Y N 2.859 123.181 120.300 0.037 0.000 2.523 332 Y HA 0.073 4.647 4.550 0.039 0.000 0.279 332 Y C 2.209 178.137 175.900 0.047 0.000 1.139 332 Y CA 0.219 58.353 58.100 0.056 0.000 1.296 332 Y CB 0.394 38.885 38.460 0.052 0.000 1.045 332 Y HN 0.347 nan 8.280 nan 0.000 0.538 333 K N 0.011 120.487 120.400 0.126 0.000 2.439 333 K HA -0.090 4.254 4.320 0.039 0.000 0.197 333 K C 1.199 177.814 176.600 0.025 0.000 1.041 333 K CA 1.055 57.383 56.287 0.067 0.000 0.970 333 K CB 0.110 32.628 32.500 0.030 0.000 0.773 333 K HN 0.322 nan 8.250 nan 0.000 0.479 334 K N -0.687 119.723 120.400 0.017 0.000 2.474 334 K HA 0.134 4.478 4.320 0.039 0.000 0.202 334 K C 0.159 176.843 176.600 0.142 0.000 1.248 334 K CA -0.055 56.220 56.287 -0.020 0.000 0.946 334 K CB 1.131 33.497 32.500 -0.224 0.000 1.102 334 K HN -0.141 nan 8.250 nan 0.000 0.541 335 S N 1.567 117.343 115.700 0.125 0.000 2.586 335 S HA 0.401 4.895 4.470 0.039 0.000 0.274 335 S C -0.291 174.394 174.600 0.141 0.000 1.281 335 S CA -0.611 57.652 58.200 0.105 0.000 1.035 335 S CB 0.879 63.966 63.200 -0.188 0.000 0.962 335 S HN 0.089 nan 8.310 nan 0.000 0.512 336 R N 1.515 122.119 120.500 0.173 0.000 2.548 336 R HA 0.355 4.719 4.340 0.039 0.000 0.280 336 R C -1.319 175.042 176.300 0.101 0.000 1.061 336 R CA -0.508 55.678 56.100 0.143 0.000 0.915 336 R CB 0.895 31.252 30.300 0.094 0.000 1.210 336 R HN 0.569 nan 8.270 nan 0.000 0.442 337 L N 3.647 124.865 121.223 -0.010 0.000 2.380 337 L HA 0.332 4.696 4.340 0.039 0.000 0.273 337 L C 0.885 177.695 176.870 -0.101 0.000 1.138 337 L CA -0.525 54.204 54.840 -0.185 0.000 0.832 337 L CB 0.303 42.180 42.059 -0.303 0.000 1.124 337 L HN 0.335 nan 8.230 nan 0.000 0.454 338 L N 2.586 123.747 121.223 -0.104 0.000 2.536 338 L HA -0.114 4.250 4.340 0.039 0.000 0.294 338 L C 0.484 177.306 176.870 -0.080 0.000 1.257 338 L CA 0.235 55.030 54.840 -0.076 0.000 0.850 338 L CB 0.141 42.148 42.059 -0.086 0.000 1.105 338 L HN 0.735 nan 8.230 nan 0.000 0.517 339 D N -0.228 120.137 120.400 -0.059 0.000 2.895 339 D HA 0.016 4.680 4.640 0.039 0.000 0.258 339 D C 0.027 176.301 176.300 -0.044 0.000 1.311 339 D CA -0.363 53.609 54.000 -0.047 0.000 0.843 339 D CB -0.151 40.632 40.800 -0.029 0.000 1.055 339 D HN 0.289 nan 8.370 nan 0.000 0.486 340 N N 1.979 120.641 118.700 -0.064 0.000 2.609 340 N HA 0.017 4.781 4.740 0.039 0.000 0.234 340 N C 0.995 176.463 175.510 -0.070 0.000 1.001 340 N CA -0.388 52.622 53.050 -0.067 0.000 0.926 340 N CB 1.024 39.451 38.487 -0.100 0.000 1.130 340 N HN 0.297 nan 8.380 nan 0.000 0.510 341 K N 2.833 123.232 120.400 -0.001 0.000 2.366 341 K HA -0.204 4.140 4.320 0.039 0.000 0.202 341 K C 1.556 178.140 176.600 -0.026 0.000 1.045 341 K CA 1.122 57.449 56.287 0.067 0.000 0.934 341 K CB -0.011 32.608 32.500 0.198 0.000 0.746 341 K HN 0.467 nan 8.250 nan 0.000 0.470 342 M N 1.634 121.068 119.600 -0.276 0.000 2.349 342 M HA -0.029 4.474 4.480 0.039 0.000 0.266 342 M C 0.193 176.089 176.300 -0.672 0.000 1.076 342 M CA 0.696 55.425 55.300 -0.951 0.000 1.126 342 M CB 0.538 32.671 32.600 -0.778 0.000 1.392 342 M HN 0.156 nan 8.290 nan 0.000 0.440 343 V N -0.778 118.928 119.914 -0.347 0.000 2.876 343 V HA 0.631 4.774 4.120 0.039 0.000 0.312 343 V C -1.291 174.702 176.094 -0.169 0.000 1.085 343 V CA -1.302 60.852 62.300 -0.244 0.000 0.945 343 V CB 1.934 33.638 31.823 -0.198 0.000 1.017 343 V HN 0.144 nan 8.190 nan 0.000 0.428 344 L N 3.940 125.079 121.223 -0.141 0.000 2.305 344 L HA 1.071 5.435 4.340 0.039 0.000 0.284 344 L C 0.124 176.901 176.870 -0.155 0.000 1.013 344 L CA 0.899 55.650 54.840 -0.149 0.000 0.819 344 L CB 0.873 42.858 42.059 -0.123 0.000 1.227 344 L HN 1.437 nan 8.230 nan 0.000 0.417 345 G N 2.722 111.396 108.800 -0.211 0.000 2.356 345 G HA2 0.256 4.240 3.960 0.039 0.000 0.294 345 G HA3 0.256 4.240 3.960 0.039 0.000 0.294 345 G C -2.090 172.658 174.900 -0.253 0.000 1.423 345 G CA -0.711 44.283 45.100 -0.177 0.000 0.806 345 G HN 0.329 nan 8.290 nan 0.000 0.527 346 Y N 0.070 120.325 120.300 -0.076 0.000 2.310 346 Y HA 0.416 4.989 4.550 0.038 0.000 0.326 346 Y C 1.378 177.232 175.900 -0.076 0.000 1.151 346 Y CA 0.326 58.379 58.100 -0.079 0.000 1.195 346 Y CB 2.061 40.458 38.460 -0.104 0.000 1.210 346 Y HN 0.754 nan 8.280 nan 0.000 0.483 347 D N 0.663 121.116 120.400 0.087 0.000 2.197 347 D HA 0.004 4.668 4.640 0.039 0.000 0.212 347 D C -0.412 175.901 176.300 0.022 0.000 0.963 347 D CA 1.088 55.107 54.000 0.031 0.000 0.864 347 D CB 0.441 41.253 40.800 0.019 0.000 1.009 347 D HN 0.210 nan 8.370 nan 0.000 0.479 348 K N 0.204 120.631 120.400 0.044 0.000 2.482 348 K HA 0.449 4.793 4.320 0.039 0.000 0.251 348 K C -1.497 175.014 176.600 -0.148 0.000 0.936 348 K CA -0.899 55.351 56.287 -0.063 0.000 0.791 348 K CB 2.527 35.124 32.500 0.162 0.000 1.213 348 K HN 0.099 nan 8.250 nan 0.000 0.428 349 L N 3.356 124.277 121.223 -0.504 0.000 2.441 349 L HA 0.550 4.913 4.340 0.039 0.000 0.270 349 L C -1.774 174.640 176.870 -0.761 0.000 0.973 349 L CA -0.363 54.130 54.840 -0.578 0.000 0.842 349 L CB 0.835 42.469 42.059 -0.709 0.000 1.239 349 L HN 0.483 nan 8.230 nan 0.000 0.406 350 F N 4.265 124.050 119.950 -0.274 0.000 2.561 350 F HA 0.656 5.208 4.527 0.041 0.000 0.321 350 F C -0.226 175.420 175.800 -0.256 0.000 1.065 350 F CA -0.718 57.151 58.000 -0.217 0.000 0.934 350 F CB 1.672 40.583 39.000 -0.149 0.000 1.215 350 F HN 0.223 nan 8.300 nan 0.000 0.471 351 L N 0.172 121.362 121.223 -0.056 0.000 2.492 351 L HA 0.677 5.041 4.340 0.039 0.000 0.263 351 L C 0.299 177.126 176.870 -0.073 0.000 1.062 351 L CA -0.278 54.475 54.840 -0.145 0.000 0.817 351 L CB 0.900 42.788 42.059 -0.284 0.000 1.441 351 L HN 0.803 nan 8.230 nan 0.000 0.493 352 S N 0.000 115.649 115.700 -0.086 0.000 2.498 352 S HA 0.000 4.494 4.470 0.039 0.000 0.327 352 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 352 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 352 S HN 0.000 nan 8.310 nan 0.000 0.517