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 3lsl_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.629 176.600 0.049 0.000 0.988 4 K CA 0.000 56.305 56.287 0.030 0.000 0.838 4 K CB 0.000 32.505 32.500 0.009 0.000 1.064 5 T N 2.348 116.931 114.554 0.048 0.000 2.870 5 T HA 0.175 4.527 4.350 0.003 0.000 0.300 5 T C -0.161 174.573 174.700 0.058 0.000 0.989 5 T CA -0.348 61.797 62.100 0.075 0.000 1.139 5 T CB 0.608 69.506 68.868 0.050 0.000 0.920 5 T HN 0.285 nan 8.240 nan 0.000 0.537 6 V N 4.997 124.971 119.914 0.101 0.000 2.432 6 V HA 0.139 4.261 4.120 0.003 0.000 0.271 6 V C 0.477 176.612 176.094 0.068 0.000 1.046 6 V CA -0.675 61.630 62.300 0.008 0.000 0.945 6 V CB 1.106 32.828 31.823 -0.169 0.000 0.992 6 V HN 0.664 nan 8.190 nan 0.000 0.471 7 V N 6.665 126.586 119.914 0.012 0.000 2.387 7 V HA 0.141 4.263 4.120 0.003 0.000 0.260 7 V C 0.222 176.324 176.094 0.013 0.000 1.054 7 V CA -0.141 62.174 62.300 0.024 0.000 0.967 7 V CB 1.105 32.928 31.823 0.000 0.000 1.036 7 V HN 0.630 nan 8.190 nan 0.000 0.481 8 V N 4.534 124.483 119.914 0.058 0.000 2.383 8 V HA 0.286 4.408 4.120 0.003 0.000 0.275 8 V C 0.559 176.652 176.094 -0.002 0.000 1.036 8 V CA -0.180 62.139 62.300 0.032 0.000 0.889 8 V CB 1.612 33.489 31.823 0.089 0.000 0.985 8 V HN 0.881 nan 8.190 nan 0.000 0.459 9 T N 4.068 118.602 114.554 -0.034 0.000 2.806 9 T HA 0.534 4.886 4.350 0.003 0.000 0.290 9 T C -0.146 174.509 174.700 -0.076 0.000 0.966 9 T CA 0.127 62.195 62.100 -0.054 0.000 1.060 9 T CB 1.061 69.897 68.868 -0.054 0.000 0.927 9 T HN 0.904 nan 8.240 nan 0.000 0.485 10 T N 3.726 118.213 114.554 -0.112 0.000 2.696 10 T HA 0.726 5.077 4.350 0.003 0.000 0.291 10 T C -1.511 173.075 174.700 -0.189 0.000 1.095 10 T CA -0.674 61.341 62.100 -0.142 0.000 1.026 10 T CB 1.197 69.975 68.868 -0.150 0.000 1.390 10 T HN 0.658 nan 8.240 nan 0.000 0.513 11 I N 1.241 121.684 120.570 -0.212 0.000 2.730 11 I HA 0.550 4.721 4.170 0.003 0.000 0.298 11 I C -1.249 174.752 176.117 -0.193 0.000 1.089 11 I CA -1.247 59.905 61.300 -0.246 0.000 1.041 11 I CB 1.746 39.498 38.000 -0.414 0.000 1.235 11 I HN 0.540 nan 8.210 nan 0.000 0.423 12 L N 5.922 127.048 121.223 -0.161 0.000 2.342 12 L HA 0.389 4.731 4.340 0.003 0.000 0.285 12 L C -0.734 176.102 176.870 -0.057 0.000 1.095 12 L CA 0.201 54.977 54.840 -0.106 0.000 0.843 12 L CB 0.279 42.293 42.059 -0.075 0.000 1.201 12 L HN 0.486 nan 8.230 nan 0.000 0.445 13 E N 2.209 122.392 120.200 -0.029 0.000 2.334 13 E HA 0.251 4.603 4.350 0.003 0.000 0.280 13 E C -1.186 175.418 176.600 0.006 0.000 0.899 13 E CA -0.313 56.112 56.400 0.042 0.000 0.813 13 E CB 1.389 31.159 29.700 0.116 0.000 1.318 13 E HN 0.387 nan 8.360 nan 0.000 0.399 14 S N 5.536 121.175 115.700 -0.102 0.000 2.564 14 S HA 0.263 4.734 4.470 0.003 0.000 0.278 14 S C -1.891 172.255 174.600 -0.757 0.000 1.333 14 S CA -0.764 57.197 58.200 -0.398 0.000 1.048 14 S CB 0.879 63.899 63.200 -0.300 0.000 0.900 14 S HN 0.505 nan 8.310 nan 0.000 0.505 15 P HA 0.226 nan 4.420 nan 0.000 0.254 15 P C -0.240 176.513 177.300 -0.911 0.000 1.620 15 P CA -0.110 62.325 63.100 -1.108 0.000 1.050 15 P CB -0.075 30.842 31.700 -1.305 0.000 1.539 16 Y N 0.052 120.073 120.300 -0.465 0.000 2.176 16 Y HA 0.030 4.580 4.550 0.001 0.000 0.291 16 Y C 1.389 177.108 175.900 -0.301 0.000 1.122 16 Y CA 0.977 58.912 58.100 -0.275 0.000 1.128 16 Y CB -0.154 38.229 38.460 -0.128 0.000 1.005 16 Y HN -0.246 nan 8.280 nan 0.000 0.509 17 V N 1.355 121.210 119.914 -0.098 0.000 2.569 17 V HA 0.400 4.521 4.120 0.003 0.000 0.301 17 V C -0.639 175.386 176.094 -0.116 0.000 1.044 17 V CA -0.886 61.330 62.300 -0.141 0.000 0.874 17 V CB 1.513 33.242 31.823 -0.157 0.000 1.002 17 V HN 0.112 nan 8.190 nan 0.000 0.424 18 M N 3.841 123.397 119.600 -0.074 0.000 2.593 18 M HA 0.635 5.117 4.480 0.003 0.000 0.290 18 M C -0.849 175.518 176.300 0.111 0.000 1.244 18 M CA -0.811 54.485 55.300 -0.007 0.000 0.857 18 M CB 2.544 35.116 32.600 -0.047 0.000 1.738 18 M HN 0.476 nan 8.290 nan 0.000 0.461 19 M N 2.016 121.679 119.600 0.105 0.000 2.219 19 M HA 0.231 4.713 4.480 0.003 0.000 0.353 19 M C -0.355 176.006 176.300 0.102 0.000 1.304 19 M CA 0.466 55.820 55.300 0.090 0.000 1.115 19 M CB 0.429 33.016 32.600 -0.022 0.000 1.664 19 M HN 0.361 nan 8.290 nan 0.000 0.459 20 K N 2.420 122.878 120.400 0.097 0.000 2.414 20 K HA -0.042 4.280 4.320 0.003 0.000 0.272 20 K C 0.941 177.620 176.600 0.131 0.000 0.993 20 K CA -0.100 56.250 56.287 0.105 0.000 0.964 20 K CB 0.568 33.112 32.500 0.072 0.000 0.925 20 K HN 0.463 nan 8.250 nan 0.000 0.487 21 K N 2.541 123.002 120.400 0.101 0.000 2.071 21 K HA -0.284 4.037 4.320 0.003 0.000 0.217 21 K C 0.779 177.397 176.600 0.030 0.000 1.054 21 K CA 2.437 58.771 56.287 0.079 0.000 0.937 21 K CB -0.196 32.335 32.500 0.052 0.000 0.719 21 K HN 0.778 nan 8.250 nan 0.000 0.454 22 N N -0.178 118.520 118.700 -0.004 0.000 2.378 22 N HA -0.036 4.706 4.740 0.003 0.000 0.243 22 N C 1.268 176.707 175.510 -0.119 0.000 1.137 22 N CA -0.066 52.934 53.050 -0.083 0.000 0.862 22 N CB -0.207 38.248 38.487 -0.053 0.000 1.116 22 N HN 0.419 nan 8.380 nan 0.000 0.499 23 H N 0.617 119.664 119.070 -0.037 0.000 2.357 23 H HA -0.224 4.333 4.556 0.001 0.000 0.296 23 H C 1.120 176.408 175.328 -0.067 0.000 1.108 23 H CA 1.652 57.655 56.048 -0.074 0.000 1.273 23 H CB -0.313 29.404 29.762 -0.076 0.000 1.367 23 H HN 0.409 nan 8.280 nan 0.000 0.498 24 E N 0.546 120.297 120.200 -0.749 0.000 2.108 24 E HA -0.208 4.143 4.350 0.003 0.000 0.203 24 E C 2.151 178.671 176.600 -0.134 0.000 1.022 24 E CA 1.967 58.148 56.400 -0.364 0.000 0.823 24 E CB -0.087 29.378 29.700 -0.392 0.000 0.744 24 E HN 0.494 nan 8.360 nan 0.000 0.456 25 M N 0.121 119.643 119.600 -0.130 0.000 2.561 25 M HA 0.103 4.584 4.480 0.003 0.000 0.238 25 M C -0.282 175.986 176.300 -0.053 0.000 1.131 25 M CA 0.210 55.465 55.300 -0.074 0.000 1.046 25 M CB 0.455 33.015 32.600 -0.068 0.000 1.532 25 M HN -0.049 nan 8.290 nan 0.000 0.497 26 L N -0.687 120.505 121.223 -0.052 0.000 2.332 26 L HA 0.500 4.841 4.340 0.003 0.000 0.269 26 L C -0.146 176.691 176.870 -0.056 0.000 1.016 26 L CA -0.830 53.980 54.840 -0.051 0.000 0.809 26 L CB 1.451 43.476 42.059 -0.057 0.000 1.280 26 L HN -0.010 nan 8.230 nan 0.000 0.447 27 E N -0.326 119.839 120.200 -0.057 0.000 2.299 27 E HA 0.539 4.891 4.350 0.003 0.000 0.265 27 E C 0.044 176.604 176.600 -0.066 0.000 0.911 27 E CA -0.330 56.037 56.400 -0.055 0.000 0.789 27 E CB 2.044 31.724 29.700 -0.034 0.000 1.246 27 E HN 0.765 nan 8.360 nan 0.000 0.427 28 G N 2.140 110.911 108.800 -0.049 0.000 2.602 28 G HA2 -0.399 3.563 3.960 0.003 0.000 0.306 28 G HA3 -0.399 3.563 3.960 0.003 0.000 0.306 28 G C 0.662 175.548 174.900 -0.023 0.000 1.301 28 G CA 0.603 45.690 45.100 -0.021 0.000 0.974 28 G HN 0.643 nan 8.290 nan 0.000 0.547 29 N N 1.286 119.993 118.700 0.010 0.000 2.272 29 N HA -0.069 4.673 4.740 0.003 0.000 0.185 29 N C 1.933 177.465 175.510 0.037 0.000 1.014 29 N CA 1.539 54.640 53.050 0.086 0.000 0.870 29 N CB -0.298 38.192 38.487 0.006 0.000 0.975 29 N HN 0.607 nan 8.380 nan 0.000 0.433 30 E N 0.916 121.094 120.200 -0.036 0.000 2.267 30 E HA -0.114 4.238 4.350 0.003 0.000 0.197 30 E C 1.791 178.320 176.600 -0.117 0.000 0.998 30 E CA 0.383 56.756 56.400 -0.045 0.000 0.830 30 E CB -0.131 29.544 29.700 -0.041 0.000 0.751 30 E HN 0.451 nan 8.360 nan 0.000 0.491 31 R N -0.339 119.982 120.500 -0.298 0.000 2.127 31 R HA -0.112 4.230 4.340 0.003 0.000 0.238 31 R C 0.358 176.366 176.300 -0.487 0.000 1.134 31 R CA 0.974 56.770 56.100 -0.507 0.000 0.975 31 R CB -0.077 29.672 30.300 -0.919 0.000 0.865 31 R HN 0.132 nan 8.270 nan 0.000 0.447 32 Y N 0.330 120.648 120.300 0.030 0.000 2.457 32 Y HA 0.296 4.844 4.550 -0.003 0.000 0.333 32 Y C 0.161 176.071 175.900 0.016 0.000 1.119 32 Y CA -1.432 56.674 58.100 0.009 0.000 1.143 32 Y CB 1.108 39.563 38.460 -0.008 0.000 1.230 32 Y HN 0.021 nan 8.280 nan 0.000 0.469 33 E N 0.212 120.501 120.200 0.148 0.000 2.408 33 E HA 0.827 5.179 4.350 0.003 0.000 0.275 33 E C -0.674 175.768 176.600 -0.262 0.000 0.935 33 E CA -1.162 55.275 56.400 0.061 0.000 0.775 33 E CB 2.639 32.455 29.700 0.193 0.000 1.277 33 E HN 0.903 nan 8.360 nan 0.000 0.455 34 G N 0.292 108.713 108.800 -0.632 0.000 2.361 34 G HA2 -0.134 3.828 3.960 0.003 0.000 0.331 34 G HA3 -0.134 3.828 3.960 0.003 0.000 0.331 34 G C -0.520 173.639 174.900 -1.234 0.000 1.324 34 G CA -0.313 43.825 45.100 -1.604 0.000 0.984 34 G HN 0.605 nan 8.290 nan 0.000 0.586 35 Y N 0.024 119.419 120.300 -1.508 0.000 2.069 35 Y HA -0.208 4.354 4.550 0.019 0.000 0.278 35 Y C 3.015 178.818 175.900 -0.162 0.000 1.175 35 Y CA 3.173 60.938 58.100 -0.558 0.000 1.134 35 Y CB -0.600 37.760 38.460 -0.167 0.000 0.965 35 Y HN 0.565 nan 8.280 nan 0.000 0.498 36 C N -0.936 118.493 119.300 0.215 0.000 2.448 36 C HA -0.067 4.395 4.460 0.003 0.000 0.280 36 C C 2.801 177.758 174.990 -0.054 0.000 1.398 36 C CA 0.782 59.859 59.018 0.099 0.000 1.774 36 C CB -1.252 26.564 27.740 0.126 0.000 1.888 36 C HN 0.515 nan 8.230 nan 0.000 0.519 37 V N 1.082 120.947 119.914 -0.081 0.000 2.379 37 V HA -0.161 3.961 4.120 0.003 0.000 0.245 37 V C 2.074 178.168 176.094 -0.000 0.000 1.044 37 V CA 2.087 64.374 62.300 -0.020 0.000 1.036 37 V CB -0.578 31.249 31.823 0.007 0.000 0.664 37 V HN 0.445 nan 8.190 nan 0.000 0.453 38 D N -0.050 120.341 120.400 -0.015 0.000 2.178 38 D HA -0.116 4.526 4.640 0.003 0.000 0.202 38 D C 1.901 178.150 176.300 -0.086 0.000 0.974 38 D CA 0.930 54.938 54.000 0.014 0.000 0.841 38 D CB -0.177 40.691 40.800 0.113 0.000 0.953 38 D HN 0.359 nan 8.370 nan 0.000 0.478 39 L N 0.574 121.687 121.223 -0.184 0.000 2.156 39 L HA 0.061 4.403 4.340 0.003 0.000 0.208 39 L C 1.989 178.746 176.870 -0.188 0.000 1.095 39 L CA 1.272 55.974 54.840 -0.231 0.000 0.770 39 L CB -0.562 41.291 42.059 -0.342 0.000 0.914 39 L HN -0.058 nan 8.230 nan 0.000 0.439 40 A N -0.268 122.446 122.820 -0.178 0.000 1.873 40 A HA -0.020 4.302 4.320 0.003 0.000 0.215 40 A C 2.485 179.847 177.584 -0.371 0.000 1.186 40 A CA 1.585 53.461 52.037 -0.269 0.000 0.616 40 A CB -1.191 17.669 19.000 -0.234 0.000 0.823 40 A HN 0.543 nan 8.150 nan 0.000 0.442 41 A N -0.117 122.606 122.820 -0.162 0.000 1.869 41 A HA -0.251 4.070 4.320 0.003 0.000 0.218 41 A C 1.956 179.464 177.584 -0.127 0.000 1.203 41 A CA 2.005 54.002 52.037 -0.066 0.000 0.638 41 A CB -0.625 18.403 19.000 0.048 0.000 0.831 41 A HN 0.474 nan 8.150 nan 0.000 0.450 42 E N -0.226 119.924 120.200 -0.084 0.000 2.058 42 E HA -0.172 4.180 4.350 0.003 0.000 0.194 42 E C 2.090 178.688 176.600 -0.002 0.000 0.997 42 E CA 1.148 57.541 56.400 -0.011 0.000 0.801 42 E CB -0.431 29.271 29.700 0.004 0.000 0.746 42 E HN 0.612 nan 8.360 nan 0.000 0.450 43 I N 0.810 121.314 120.570 -0.109 0.000 2.226 43 I HA -0.210 3.962 4.170 0.003 0.000 0.245 43 I C 2.366 178.300 176.117 -0.305 0.000 1.100 43 I CA 1.100 62.334 61.300 -0.110 0.000 1.374 43 I CB -1.266 36.685 38.000 -0.081 0.000 1.057 43 I HN -0.043 nan 8.210 nan 0.000 0.413 44 A N 0.584 123.048 122.820 -0.594 0.000 1.929 44 A HA -0.204 4.117 4.320 0.003 0.000 0.216 44 A C 2.453 179.696 177.584 -0.569 0.000 1.176 44 A CA 1.415 52.789 52.037 -1.104 0.000 0.628 44 A CB -0.451 17.956 19.000 -0.989 0.000 0.816 44 A HN 0.325 nan 8.150 nan 0.000 0.444 45 K N -0.799 119.416 120.400 -0.307 0.000 1.991 45 K HA -0.223 4.099 4.320 0.003 0.000 0.212 45 K C 1.961 178.408 176.600 -0.255 0.000 1.049 45 K CA 1.801 57.941 56.287 -0.245 0.000 0.932 45 K CB -0.382 31.975 32.500 -0.238 0.000 0.717 45 K HN 0.662 nan 8.250 nan 0.000 0.441 46 H N -0.874 118.118 119.070 -0.131 0.000 2.457 46 H HA -0.081 4.482 4.556 0.012 0.000 0.294 46 H C 2.078 177.371 175.328 -0.057 0.000 1.064 46 H CA 1.308 57.310 56.048 -0.076 0.000 1.330 46 H CB 0.037 29.768 29.762 -0.051 0.000 1.395 46 H HN 0.344 nan 8.280 nan 0.000 0.541 47 C N -0.306 118.996 119.300 0.002 0.000 2.673 47 C HA 0.249 4.710 4.460 0.003 0.000 0.264 47 C C 1.610 176.634 174.990 0.056 0.000 1.304 47 C CA 0.519 59.582 59.018 0.075 0.000 1.727 47 C CB -0.416 27.468 27.740 0.240 0.000 1.932 47 C HN 0.783 nan 8.230 nan 0.000 0.563 48 G N 1.992 110.738 108.800 -0.089 0.000 2.314 48 G HA2 -0.236 3.726 3.960 0.003 0.000 0.292 48 G HA3 -0.236 3.726 3.960 0.003 0.000 0.292 48 G C -0.328 174.609 174.900 0.062 0.000 1.059 48 G CA 0.528 45.602 45.100 -0.044 0.000 0.982 48 G HN 0.730 nan 8.290 nan 0.000 0.505 49 F N -1.651 118.329 119.950 0.050 0.000 2.561 49 F HA 0.875 5.418 4.527 0.026 0.000 0.321 49 F C 0.054 175.943 175.800 0.147 0.000 1.065 49 F CA -2.327 55.717 58.000 0.073 0.000 0.934 49 F CB 1.315 40.349 39.000 0.057 0.000 1.215 49 F HN 0.023 nan 8.300 nan 0.000 0.471 50 K N 1.731 122.356 120.400 0.375 0.000 2.118 50 K HA 0.475 4.796 4.320 0.003 0.000 0.264 50 K C -1.482 175.411 176.600 0.488 0.000 1.000 50 K CA -0.606 55.864 56.287 0.306 0.000 0.929 50 K CB 1.195 33.771 32.500 0.127 0.000 1.021 50 K HN 0.799 nan 8.250 nan 0.000 0.463 51 Y N -1.331 119.085 120.300 0.193 0.000 2.625 51 Y HA 0.607 5.145 4.550 -0.020 0.000 0.338 51 Y C -1.358 174.607 175.900 0.108 0.000 1.123 51 Y CA -1.595 56.622 58.100 0.195 0.000 1.046 51 Y CB 1.242 39.887 38.460 0.308 0.000 1.299 51 Y HN 0.319 nan 8.280 nan 0.000 0.464 52 K N 2.215 122.707 120.400 0.153 0.000 2.463 52 K HA 0.549 4.871 4.320 0.003 0.000 0.255 52 K C -1.840 174.853 176.600 0.155 0.000 0.942 52 K CA -0.499 55.825 56.287 0.062 0.000 0.814 52 K CB 1.119 33.641 32.500 0.036 0.000 1.122 52 K HN 0.860 nan 8.250 nan 0.000 0.425 53 L N 3.488 124.814 121.223 0.171 0.000 2.410 53 L HA 0.310 4.652 4.340 0.003 0.000 0.273 53 L C -0.251 176.649 176.870 0.051 0.000 1.152 53 L CA 0.110 55.021 54.840 0.118 0.000 0.855 53 L CB 1.027 43.151 42.059 0.109 0.000 1.129 53 L HN 0.678 nan 8.230 nan 0.000 0.463 54 T N 3.949 118.492 114.554 -0.019 0.000 2.937 54 T HA 0.419 4.770 4.350 0.003 0.000 0.297 54 T C -0.128 174.515 174.700 -0.095 0.000 0.991 54 T CA -0.533 61.551 62.100 -0.027 0.000 0.990 54 T CB 1.362 70.229 68.868 -0.002 0.000 0.991 54 T HN 0.169 nan 8.240 nan 0.000 0.440 55 I N 3.265 123.765 120.570 -0.116 0.000 2.533 55 I HA 0.096 4.268 4.170 0.003 0.000 0.284 55 I C 1.086 177.149 176.117 -0.091 0.000 1.109 55 I CA -0.419 60.793 61.300 -0.147 0.000 1.412 55 I CB 0.655 38.571 38.000 -0.140 0.000 1.396 55 I HN 0.391 nan 8.210 nan 0.000 0.543 56 V N 8.047 127.899 119.914 -0.104 0.000 2.584 56 V HA 0.054 4.176 4.120 0.003 0.000 0.303 56 V C 1.637 177.697 176.094 -0.056 0.000 1.035 56 V CA 0.832 63.086 62.300 -0.076 0.000 1.172 56 V CB 0.907 32.673 31.823 -0.095 0.000 0.896 56 V HN 1.033 nan 8.190 nan 0.000 0.486 57 G N 5.257 114.039 108.800 -0.030 0.000 2.529 57 G HA2 -0.302 3.660 3.960 0.003 0.000 0.219 57 G HA3 -0.302 3.660 3.960 0.003 0.000 0.219 57 G C 0.913 175.803 174.900 -0.018 0.000 1.177 57 G CA 1.064 46.153 45.100 -0.018 0.000 0.773 57 G HN 1.046 nan 8.290 nan 0.000 0.573 58 D N -0.444 119.948 120.400 -0.013 0.000 2.340 58 D HA 0.226 4.868 4.640 0.003 0.000 0.220 58 D C 1.707 177.996 176.300 -0.019 0.000 1.039 58 D CA 0.673 54.669 54.000 -0.007 0.000 0.866 58 D CB -0.639 40.168 40.800 0.011 0.000 0.913 58 D HN 0.637 nan 8.370 nan 0.000 0.523 59 G N 0.194 108.964 108.800 -0.049 0.000 2.168 59 G HA2 -0.334 3.628 3.960 0.003 0.000 0.257 59 G HA3 -0.334 3.628 3.960 0.003 0.000 0.257 59 G C 0.131 174.968 174.900 -0.105 0.000 0.997 59 G CA 0.622 45.674 45.100 -0.079 0.000 0.708 59 G HN 0.517 nan 8.290 nan 0.000 0.520 60 K N -1.774 118.574 120.400 -0.087 0.000 2.238 60 K HA 0.637 4.959 4.320 0.003 0.000 0.239 60 K C 0.671 177.194 176.600 -0.129 0.000 0.987 60 K CA -1.060 55.194 56.287 -0.056 0.000 0.857 60 K CB 1.066 33.600 32.500 0.057 0.000 1.154 60 K HN -0.003 nan 8.250 nan 0.000 0.439 61 Y N 0.376 120.713 120.300 0.061 0.000 2.176 61 Y HA 0.093 4.643 4.550 0.002 0.000 0.291 61 Y C 1.089 177.049 175.900 0.100 0.000 1.122 61 Y CA 1.077 59.213 58.100 0.061 0.000 1.128 61 Y CB 0.498 38.994 38.460 0.060 0.000 1.005 61 Y HN 0.778 nan 8.280 nan 0.000 0.509 62 G N -0.625 108.356 108.800 0.302 0.000 2.380 62 G HA2 0.472 4.433 3.960 0.003 0.000 0.250 62 G HA3 0.472 4.433 3.960 0.003 0.000 0.250 62 G C -1.681 173.471 174.900 0.421 0.000 1.578 62 G CA -0.528 44.771 45.100 0.331 0.000 0.974 62 G HN 0.460 nan 8.290 nan 0.000 0.680 63 A N 2.231 125.273 122.820 0.369 0.000 2.587 63 A HA 0.942 5.264 4.320 0.003 0.000 0.293 63 A C -0.326 177.128 177.584 -0.217 0.000 1.087 63 A CA -0.796 51.329 52.037 0.146 0.000 0.692 63 A CB 1.779 20.814 19.000 0.059 0.000 1.291 63 A HN 1.071 nan 8.150 nan 0.000 0.407 64 R N 1.128 121.205 120.500 -0.703 0.000 2.265 64 R HA 0.271 4.613 4.340 0.003 0.000 0.319 64 R C -0.969 175.093 176.300 -0.397 0.000 1.006 64 R CA -0.496 55.085 56.100 -0.866 0.000 0.880 64 R CB 0.760 30.227 30.300 -1.387 0.000 1.077 64 R HN 0.821 nan 8.270 nan 0.000 0.454 65 D N 3.440 123.683 120.400 -0.261 0.000 2.401 65 D HA 0.003 4.645 4.640 0.003 0.000 0.254 65 D C 0.524 176.737 176.300 -0.145 0.000 1.192 65 D CA 0.212 54.123 54.000 -0.148 0.000 0.885 65 D CB 1.527 42.274 40.800 -0.087 0.000 1.147 65 D HN 0.693 nan 8.370 nan 0.000 0.478 66 A N 4.420 127.172 122.820 -0.113 0.000 2.066 66 A HA -0.139 4.183 4.320 0.003 0.000 0.218 66 A C 1.598 179.143 177.584 -0.064 0.000 1.157 66 A CA 0.931 52.912 52.037 -0.094 0.000 0.670 66 A CB 0.086 19.045 19.000 -0.069 0.000 0.804 66 A HN 0.549 nan 8.150 nan 0.000 0.453 67 D N -1.216 119.152 120.400 -0.053 0.000 2.107 67 D HA -0.059 4.582 4.640 0.003 0.000 0.204 67 D C 1.953 178.230 176.300 -0.038 0.000 0.978 67 D CA 1.945 55.923 54.000 -0.036 0.000 0.852 67 D CB -0.696 40.087 40.800 -0.028 0.000 1.008 67 D HN 0.282 nan 8.370 nan 0.000 0.458 68 T N -0.457 114.071 114.554 -0.042 0.000 3.043 68 T HA -0.051 4.301 4.350 0.003 0.000 0.263 68 T C 0.434 175.114 174.700 -0.034 0.000 1.094 68 T CA 0.569 62.650 62.100 -0.033 0.000 1.127 68 T CB 0.039 68.889 68.868 -0.031 0.000 0.905 68 T HN -0.030 nan 8.240 nan 0.000 0.490 69 K N -0.014 120.343 120.400 -0.072 0.000 3.547 69 K HA -0.139 4.183 4.320 0.003 0.000 0.309 69 K C 0.000 176.558 176.600 -0.071 0.000 1.324 69 K CA 0.507 56.737 56.287 -0.096 0.000 0.988 69 K CB -2.519 29.961 32.500 -0.033 0.000 1.261 69 K HN 0.488 nan 8.250 nan 0.000 0.444 70 I N 0.760 121.317 120.570 -0.023 0.000 2.496 70 I HA 0.061 4.233 4.170 0.003 0.000 0.285 70 I C 0.776 176.938 176.117 0.075 0.000 1.080 70 I CA -0.397 60.966 61.300 0.104 0.000 1.404 70 I CB 0.274 38.301 38.000 0.045 0.000 1.403 70 I HN -0.037 nan 8.210 nan 0.000 0.539 71 W N 6.496 127.953 121.300 0.261 0.000 2.272 71 W HA 0.168 4.831 4.660 0.004 0.000 0.318 71 W C 0.541 177.187 176.519 0.212 0.000 1.255 71 W CA -0.193 57.264 57.345 0.187 0.000 1.200 71 W CB 0.563 30.090 29.460 0.111 0.000 1.170 71 W HN 0.541 nan 8.180 nan 0.000 0.549 72 N N 1.884 120.804 118.700 0.367 0.000 2.671 72 N HA 0.787 5.529 4.740 0.003 0.000 0.303 72 N C 0.513 176.167 175.510 0.240 0.000 1.277 72 N CA 0.095 53.294 53.050 0.250 0.000 0.933 72 N CB 0.100 38.672 38.487 0.141 0.000 1.190 72 N HN 0.700 nan 8.380 nan 0.000 0.600 73 G N -0.941 107.946 108.800 0.145 0.000 2.645 73 G HA2 -0.293 3.668 3.960 0.003 0.000 0.239 73 G HA3 -0.293 3.668 3.960 0.003 0.000 0.239 73 G C 0.625 175.562 174.900 0.063 0.000 1.331 73 G CA 0.341 45.496 45.100 0.092 0.000 0.890 73 G HN 0.667 nan 8.290 nan 0.000 0.572 74 M N -0.511 119.098 119.600 0.015 0.000 2.149 74 M HA -0.137 4.345 4.480 0.003 0.000 0.261 74 M C 2.776 179.060 176.300 -0.026 0.000 1.064 74 M CA 2.185 57.475 55.300 -0.016 0.000 1.102 74 M CB -0.555 32.025 32.600 -0.034 0.000 1.369 74 M HN 0.421 nan 8.290 nan 0.000 0.408 75 V N 0.096 120.010 119.914 -0.001 0.000 2.287 75 V HA -0.222 3.899 4.120 0.003 0.000 0.248 75 V C 2.581 178.584 176.094 -0.153 0.000 1.053 75 V CA 2.222 64.440 62.300 -0.137 0.000 1.027 75 V CB -1.766 29.941 31.823 -0.193 0.000 0.646 75 V HN 0.636 nan 8.190 nan 0.000 0.447 76 G N -0.241 108.602 108.800 0.072 0.000 2.469 76 G HA2 -0.260 3.702 3.960 0.003 0.000 0.219 76 G HA3 -0.260 3.702 3.960 0.003 0.000 0.219 76 G C 1.440 176.427 174.900 0.145 0.000 1.150 76 G CA 0.896 46.118 45.100 0.203 0.000 0.763 76 G HN 0.524 nan 8.290 nan 0.000 0.561 77 E N 0.016 120.259 120.200 0.072 0.000 2.085 77 E HA -0.111 4.241 4.350 0.003 0.000 0.194 77 E C 2.580 179.162 176.600 -0.030 0.000 0.994 77 E CA 0.693 57.115 56.400 0.038 0.000 0.801 77 E CB -0.271 29.429 29.700 -0.001 0.000 0.743 77 E HN 0.312 nan 8.360 nan 0.000 0.453 78 L N 0.236 121.391 121.223 -0.114 0.000 2.023 78 L HA -0.099 4.242 4.340 0.003 0.000 0.205 78 L C 2.545 179.271 176.870 -0.239 0.000 1.073 78 L CA 0.932 55.666 54.840 -0.177 0.000 0.745 78 L CB -1.122 40.795 42.059 -0.237 0.000 0.900 78 L HN -0.061 nan 8.230 nan 0.000 0.435 79 V N -1.247 118.440 119.914 -0.378 0.000 2.392 79 V HA -0.300 3.822 4.120 0.003 0.000 0.249 79 V C 1.809 177.564 176.094 -0.564 0.000 1.059 79 V CA 1.634 63.587 62.300 -0.578 0.000 1.051 79 V CB -0.699 30.598 31.823 -0.876 0.000 0.658 79 V HN 0.421 nan 8.190 nan 0.000 0.455 80 Y N -0.324 119.954 120.300 -0.038 0.000 2.458 80 Y HA 0.517 5.068 4.550 0.003 0.000 0.256 80 Y C 1.723 177.609 175.900 -0.024 0.000 1.159 80 Y CA 0.158 58.249 58.100 -0.015 0.000 1.261 80 Y CB 0.118 38.584 38.460 0.010 0.000 1.119 80 Y HN 0.255 nan 8.280 nan 0.000 0.524 81 G N 0.427 109.249 108.800 0.037 0.000 2.142 81 G HA2 -0.252 3.710 3.960 0.003 0.000 0.225 81 G HA3 -0.252 3.710 3.960 0.003 0.000 0.225 81 G C 1.022 175.932 174.900 0.018 0.000 1.015 81 G CA 0.241 45.347 45.100 0.010 0.000 0.716 81 G HN 0.182 nan 8.290 nan 0.000 0.508 82 K N -0.430 119.985 120.400 0.026 0.000 2.356 82 K HA 0.591 4.913 4.320 0.003 0.000 0.195 82 K C 1.147 177.744 176.600 -0.005 0.000 1.037 82 K CA 1.162 57.460 56.287 0.019 0.000 1.014 82 K CB 0.462 32.983 32.500 0.034 0.000 0.815 82 K HN 1.240 nan 8.250 nan 0.000 0.507 83 A N 0.615 123.420 122.820 -0.024 0.000 2.498 83 A HA 0.488 4.809 4.320 0.003 0.000 0.298 83 A C -0.524 177.020 177.584 -0.068 0.000 1.075 83 A CA -0.616 51.396 52.037 -0.042 0.000 0.714 83 A CB 1.223 20.196 19.000 -0.045 0.000 1.299 83 A HN -0.071 nan 8.150 nan 0.000 0.407 84 D N 0.021 120.374 120.400 -0.079 0.000 2.355 84 D HA 0.231 4.872 4.640 0.003 0.000 0.206 84 D C 0.028 176.248 176.300 -0.133 0.000 1.010 84 D CA 1.103 55.036 54.000 -0.112 0.000 0.875 84 D CB 0.787 41.508 40.800 -0.132 0.000 0.966 84 D HN 0.470 nan 8.370 nan 0.000 0.512 85 I N -0.259 120.243 120.570 -0.113 0.000 2.882 85 I HA 0.423 4.594 4.170 0.003 0.000 0.298 85 I C -2.022 174.047 176.117 -0.080 0.000 1.462 85 I CA -0.814 60.420 61.300 -0.110 0.000 1.000 85 I CB 2.160 40.086 38.000 -0.124 0.000 1.340 85 I HN -0.210 nan 8.210 nan 0.000 0.462 86 A N 7.707 130.483 122.820 -0.074 0.000 2.319 86 A HA 0.777 5.098 4.320 0.003 0.000 0.310 86 A C -1.090 176.489 177.584 -0.007 0.000 1.152 86 A CA -0.405 51.604 52.037 -0.047 0.000 0.783 86 A CB 0.689 19.656 19.000 -0.055 0.000 1.184 86 A HN 0.535 nan 8.150 nan 0.000 0.474 87 I N 2.629 123.189 120.570 -0.017 0.000 2.464 87 I HA 0.600 4.771 4.170 0.003 0.000 0.277 87 I C 0.236 176.341 176.117 -0.020 0.000 1.040 87 I CA 0.018 61.306 61.300 -0.019 0.000 1.153 87 I CB 1.046 39.006 38.000 -0.067 0.000 1.274 87 I HN 0.772 nan 8.210 nan 0.000 0.469 88 A N 7.142 129.983 122.820 0.036 0.000 2.564 88 A HA 0.769 5.091 4.320 0.003 0.000 0.291 88 A C -2.825 174.706 177.584 -0.088 0.000 1.102 88 A CA -1.025 50.994 52.037 -0.030 0.000 0.660 88 A CB 1.307 20.280 19.000 -0.046 0.000 1.283 88 A HN 0.308 nan 8.150 nan 0.000 0.430 89 P HA 0.329 nan 4.420 nan 0.000 0.230 89 P C -0.821 175.977 177.300 -0.837 0.000 1.791 89 P CA 0.131 62.435 63.100 -1.327 0.000 1.020 89 P CB -0.404 30.184 31.700 -1.854 0.000 1.977 90 L N 2.027 123.109 121.223 -0.235 0.000 2.264 90 L HA 0.361 4.703 4.340 0.003 0.000 0.289 90 L C 0.009 176.976 176.870 0.162 0.000 1.044 90 L CA 0.109 55.005 54.840 0.093 0.000 0.807 90 L CB 0.811 43.029 42.059 0.264 0.000 1.192 90 L HN -0.036 nan 8.230 nan 0.000 0.425 91 T N 6.505 121.117 114.554 0.097 0.000 2.814 91 T HA 0.352 4.704 4.350 0.003 0.000 0.297 91 T C 0.585 175.096 174.700 -0.314 0.000 0.956 91 T CA -0.056 62.027 62.100 -0.029 0.000 1.123 91 T CB -0.004 68.825 68.868 -0.066 0.000 0.902 91 T HN 0.415 nan 8.240 nan 0.000 0.528 92 I N 4.763 124.969 120.570 -0.606 0.000 2.578 92 I HA 0.136 4.308 4.170 0.003 0.000 0.286 92 I C 1.238 177.063 176.117 -0.486 0.000 1.126 92 I CA 0.136 60.816 61.300 -1.033 0.000 1.380 92 I CB -0.160 37.351 38.000 -0.815 0.000 1.408 92 I HN 0.713 nan 8.210 nan 0.000 0.532 93 T N 2.728 117.088 114.554 -0.323 0.000 2.887 93 T HA 0.361 4.712 4.350 0.003 0.000 0.292 93 T C 0.433 175.132 174.700 -0.002 0.000 1.087 93 T CA -0.908 61.131 62.100 -0.101 0.000 1.009 93 T CB 1.794 70.658 68.868 -0.008 0.000 1.203 93 T HN 0.378 nan 8.240 nan 0.000 0.518 94 L N 2.169 123.402 121.223 0.017 0.000 2.027 94 L HA 0.072 4.414 4.340 0.003 0.000 0.206 94 L C 2.665 179.589 176.870 0.091 0.000 1.074 94 L CA 2.351 57.217 54.840 0.042 0.000 0.745 94 L CB -0.788 41.284 42.059 0.021 0.000 0.898 94 L HN 0.767 nan 8.230 nan 0.000 0.433 95 V N -2.170 117.819 119.914 0.124 0.000 2.490 95 V HA -0.202 3.920 4.120 0.003 0.000 0.250 95 V C 2.521 178.769 176.094 0.256 0.000 1.061 95 V CA 1.876 64.302 62.300 0.210 0.000 1.064 95 V CB -1.029 30.946 31.823 0.253 0.000 0.670 95 V HN 0.494 nan 8.190 nan 0.000 0.461 96 R N 0.357 120.985 120.500 0.213 0.000 2.093 96 R HA -0.008 4.333 4.340 0.003 0.000 0.224 96 R C 2.407 178.765 176.300 0.096 0.000 1.101 96 R CA 1.453 57.612 56.100 0.097 0.000 0.979 96 R CB -0.321 30.120 30.300 0.235 0.000 0.877 96 R HN 0.635 nan 8.270 nan 0.000 0.441 97 E N 1.113 121.439 120.200 0.211 0.000 2.338 97 E HA -0.155 4.197 4.350 0.003 0.000 0.197 97 E C 1.223 177.855 176.600 0.053 0.000 1.007 97 E CA 0.750 57.259 56.400 0.182 0.000 0.849 97 E CB 0.231 30.051 29.700 0.200 0.000 0.774 97 E HN 0.325 nan 8.360 nan 0.000 0.506 98 E N -0.681 119.549 120.200 0.049 0.000 2.268 98 E HA -0.133 4.218 4.350 0.003 0.000 0.195 98 E C 1.710 178.295 176.600 -0.025 0.000 0.995 98 E CA 1.267 57.685 56.400 0.029 0.000 0.836 98 E CB 0.438 30.183 29.700 0.075 0.000 0.763 98 E HN 0.318 nan 8.360 nan 0.000 0.491 99 V N -1.961 117.887 119.914 -0.111 0.000 3.562 99 V HA 0.282 4.403 4.120 0.003 0.000 0.270 99 V C 0.620 176.536 176.094 -0.298 0.000 1.418 99 V CA -0.405 61.766 62.300 -0.214 0.000 1.033 99 V CB -0.188 31.430 31.823 -0.342 0.000 0.820 99 V HN 0.108 nan 8.190 nan 0.000 0.441 100 I N -2.555 117.827 120.570 -0.313 0.000 3.145 100 I HA 0.744 4.916 4.170 0.003 0.000 0.313 100 I C -1.532 174.396 176.117 -0.314 0.000 1.122 100 I CA -0.802 60.279 61.300 -0.365 0.000 0.987 100 I CB 2.259 39.943 38.000 -0.527 0.000 1.236 100 I HN -0.181 nan 8.210 nan 0.000 0.453 101 D N 1.994 122.202 120.400 -0.320 0.000 2.163 101 D HA 0.519 5.161 4.640 0.003 0.000 0.248 101 D C -1.269 174.826 176.300 -0.342 0.000 1.035 101 D CA 0.249 54.121 54.000 -0.212 0.000 0.872 101 D CB 1.933 42.658 40.800 -0.124 0.000 1.183 101 D HN 0.286 nan 8.370 nan 0.000 0.445 102 F N 0.552 120.485 119.950 -0.029 0.000 2.495 102 F HA 0.213 4.741 4.527 0.001 0.000 0.327 102 F C 1.232 177.040 175.800 0.014 0.000 1.103 102 F CA -0.857 57.141 58.000 -0.003 0.000 0.949 102 F CB 1.504 40.501 39.000 -0.005 0.000 1.142 102 F HN 0.141 nan 8.300 nan 0.000 0.457 103 S N 2.679 118.527 115.700 0.246 0.000 2.606 103 S HA 0.252 4.724 4.470 0.003 0.000 0.257 103 S C 0.079 174.778 174.600 0.166 0.000 1.327 103 S CA -0.961 57.345 58.200 0.177 0.000 0.984 103 S CB 0.459 63.770 63.200 0.185 0.000 0.941 103 S HN 0.441 nan 8.310 nan 0.000 0.576 104 K N 1.382 121.849 120.400 0.112 0.000 2.380 104 K HA 0.219 4.541 4.320 0.003 0.000 0.267 104 K C -2.498 174.153 176.600 0.085 0.000 0.990 104 K CA -1.469 54.861 56.287 0.071 0.000 0.946 104 K CB -0.604 31.928 32.500 0.053 0.000 0.937 104 K HN 0.489 nan 8.250 nan 0.000 0.491 105 P HA -0.043 nan 4.420 nan 0.000 0.264 105 P C 0.232 177.552 177.300 0.033 0.000 1.193 105 P CA 0.182 63.245 63.100 -0.062 0.000 0.763 105 P CB 0.037 31.650 31.700 -0.145 0.000 0.810 106 F N 1.563 121.573 119.950 0.100 0.000 2.754 106 F HA 0.465 4.999 4.527 0.013 0.000 0.297 106 F C 0.509 176.391 175.800 0.136 0.000 1.122 106 F CA -0.059 58.023 58.000 0.136 0.000 1.400 106 F CB 0.118 39.238 39.000 0.200 0.000 1.117 106 F HN 0.124 nan 8.300 nan 0.000 0.587 107 M N 0.031 119.472 119.600 -0.266 0.000 2.471 107 M HA 0.458 4.939 4.480 0.003 0.000 0.284 107 M C -1.399 174.670 176.300 -0.385 0.000 1.203 107 M CA -0.339 54.837 55.300 -0.206 0.000 0.915 107 M CB 2.196 34.750 32.600 -0.078 0.000 1.734 107 M HN -0.100 nan 8.290 nan 0.000 0.485 108 S N 3.744 119.256 115.700 -0.313 0.000 2.681 108 S HA 0.973 5.445 4.470 0.003 0.000 0.299 108 S C -1.374 172.993 174.600 -0.389 0.000 1.113 108 S CA -0.688 57.305 58.200 -0.345 0.000 1.013 108 S CB 1.686 64.752 63.200 -0.222 0.000 1.076 108 S HN 0.656 nan 8.310 nan 0.000 0.534 109 L N -0.946 120.049 121.223 -0.379 0.000 3.067 109 L HA 0.785 5.126 4.340 0.003 0.000 0.252 109 L C -0.835 175.853 176.870 -0.303 0.000 0.984 109 L CA -0.664 53.979 54.840 -0.328 0.000 1.032 109 L CB 0.679 42.500 42.059 -0.397 0.000 1.505 109 L HN 0.786 nan 8.230 nan 0.000 0.408 110 G N 0.487 109.142 108.800 -0.241 0.000 2.642 110 G HA2 0.680 4.642 3.960 0.003 0.000 0.293 110 G HA3 0.680 4.642 3.960 0.003 0.000 0.293 110 G C -0.838 173.913 174.900 -0.248 0.000 1.341 110 G CA -0.943 43.999 45.100 -0.262 0.000 0.916 110 G HN 0.729 nan 8.290 nan 0.000 0.474 111 I N 1.816 122.181 120.570 -0.341 0.000 2.668 111 I HA 0.183 4.355 4.170 0.003 0.000 0.285 111 I C 0.946 176.944 176.117 -0.198 0.000 1.168 111 I CA 0.451 61.570 61.300 -0.302 0.000 1.424 111 I CB 0.625 38.326 38.000 -0.498 0.000 1.377 111 I HN 0.549 nan 8.210 nan 0.000 0.560 112 S N 6.788 122.419 115.700 -0.115 0.000 2.740 112 S HA 0.738 5.209 4.470 0.003 0.000 0.300 112 S C -0.697 173.879 174.600 -0.040 0.000 1.147 112 S CA -0.958 57.205 58.200 -0.061 0.000 0.871 112 S CB 2.126 65.311 63.200 -0.025 0.000 1.173 112 S HN 0.424 nan 8.310 nan 0.000 0.510 113 I N 1.433 121.994 120.570 -0.014 0.000 2.389 113 I HA 0.380 4.552 4.170 0.003 0.000 0.288 113 I C -0.535 175.599 176.117 0.029 0.000 0.999 113 I CA -0.485 60.810 61.300 -0.008 0.000 1.129 113 I CB 1.825 39.813 38.000 -0.019 0.000 1.288 113 I HN 0.658 nan 8.210 nan 0.000 0.444 114 M N 8.824 128.460 119.600 0.061 0.000 2.149 114 M HA 0.603 5.085 4.480 0.003 0.000 0.342 114 M C -1.183 175.184 176.300 0.112 0.000 1.068 114 M CA -0.484 54.885 55.300 0.114 0.000 0.991 114 M CB 1.122 33.842 32.600 0.201 0.000 1.596 114 M HN 0.589 nan 8.290 nan 0.000 0.439 115 I N 1.187 121.810 120.570 0.088 0.000 2.740 115 I HA 0.582 4.754 4.170 0.003 0.000 0.303 115 I C -0.762 175.406 176.117 0.085 0.000 1.044 115 I CA -1.133 60.214 61.300 0.078 0.000 1.064 115 I CB 1.791 39.819 38.000 0.047 0.000 1.249 115 I HN 0.690 nan 8.210 nan 0.000 0.433 116 K N 3.269 123.720 120.400 0.086 0.000 2.382 116 K HA 0.177 4.499 4.320 0.003 0.000 0.275 116 K C -0.319 176.314 176.600 0.054 0.000 1.009 116 K CA -0.271 56.059 56.287 0.072 0.000 0.970 116 K CB 0.625 33.168 32.500 0.072 0.000 0.934 116 K HN 0.572 nan 8.250 nan 0.000 0.479 117 K N 1.840 122.268 120.400 0.047 0.000 2.491 117 K HA -0.058 4.264 4.320 0.003 0.000 0.279 117 K C 0.772 177.391 176.600 0.032 0.000 1.026 117 K CA 1.146 57.456 56.287 0.038 0.000 1.070 117 K CB 0.285 32.805 32.500 0.033 0.000 0.887 117 K HN 0.953 nan 8.250 nan 0.000 0.481 118 G N 2.220 111.037 108.800 0.028 0.000 2.218 118 G HA2 -0.233 3.728 3.960 0.003 0.000 0.216 118 G HA3 -0.233 3.728 3.960 0.003 0.000 0.216 118 G C 0.220 175.134 174.900 0.023 0.000 0.994 118 G CA -0.182 44.932 45.100 0.024 0.000 0.637 118 G HN 0.577 nan 8.290 nan 0.000 0.505 119 T N 3.344 117.914 114.554 0.028 0.000 2.902 119 T HA 0.425 4.777 4.350 0.003 0.000 0.301 119 T C -1.986 172.723 174.700 0.016 0.000 1.012 119 T CA 0.197 62.313 62.100 0.026 0.000 1.151 119 T CB 1.331 70.219 68.868 0.034 0.000 0.946 119 T HN 0.099 nan 8.240 nan 0.000 0.542 120 P HA 0.327 nan 4.420 nan 0.000 0.230 120 P C -0.875 176.424 177.300 -0.002 0.000 1.791 120 P CA -0.043 63.060 63.100 0.005 0.000 1.020 120 P CB -0.230 31.473 31.700 0.005 0.000 1.977 121 I N 1.280 121.847 120.570 -0.004 0.000 2.571 121 I HA 0.182 4.353 4.170 0.003 0.000 0.289 121 I C 0.837 176.948 176.117 -0.010 0.000 1.115 121 I CA -0.420 60.871 61.300 -0.015 0.000 1.045 121 I CB 2.419 40.403 38.000 -0.027 0.000 1.238 121 I HN 0.079 nan 8.210 nan 0.000 0.424 122 E N 2.627 122.820 120.200 -0.012 0.000 2.465 122 E HA 0.121 4.473 4.350 0.003 0.000 0.209 122 E C 0.218 176.815 176.600 -0.005 0.000 0.951 122 E CA 0.153 56.550 56.400 -0.005 0.000 0.997 122 E CB 1.042 30.741 29.700 -0.002 0.000 1.025 122 E HN 0.712 nan 8.360 nan 0.000 0.500 123 S N -1.355 114.337 115.700 -0.012 0.000 2.688 123 S HA 0.617 5.088 4.470 0.003 0.000 0.275 123 S C 0.650 175.245 174.600 -0.010 0.000 1.175 123 S CA -0.350 57.851 58.200 0.001 0.000 0.818 123 S CB 1.228 64.435 63.200 0.012 0.000 1.157 123 S HN -0.033 nan 8.310 nan 0.000 0.482 124 A N 0.675 123.521 122.820 0.043 0.000 1.873 124 A HA 0.003 4.324 4.320 0.003 0.000 0.215 124 A C 1.966 179.570 177.584 0.034 0.000 1.186 124 A CA 1.769 53.849 52.037 0.072 0.000 0.616 124 A CB -1.346 17.833 19.000 0.298 0.000 0.823 124 A HN 0.984 nan 8.150 nan 0.000 0.442 125 E N -0.062 120.161 120.200 0.040 0.000 2.097 125 E HA -0.298 4.054 4.350 0.003 0.000 0.196 125 E C 1.320 177.908 176.600 -0.020 0.000 1.000 125 E CA 1.662 58.064 56.400 0.005 0.000 0.804 125 E CB -0.199 29.496 29.700 -0.007 0.000 0.740 125 E HN 0.545 nan 8.360 nan 0.000 0.454 126 D N 0.603 120.986 120.400 -0.029 0.000 2.108 126 D HA -0.195 4.446 4.640 0.003 0.000 0.190 126 D C 2.168 178.422 176.300 -0.077 0.000 0.995 126 D CA 1.150 55.124 54.000 -0.043 0.000 0.834 126 D CB -0.535 40.241 40.800 -0.040 0.000 0.967 126 D HN 0.242 nan 8.370 nan 0.000 0.446 127 L N 1.003 122.140 121.223 -0.143 0.000 2.043 127 L HA -0.247 4.095 4.340 0.003 0.000 0.212 127 L C 2.614 179.369 176.870 -0.192 0.000 1.075 127 L CA 1.611 56.288 54.840 -0.273 0.000 0.752 127 L CB -0.620 41.054 42.059 -0.642 0.000 0.891 127 L HN 0.111 nan 8.230 nan 0.000 0.432 128 S N -0.150 115.481 115.700 -0.115 0.000 2.382 128 S HA -0.219 4.253 4.470 0.003 0.000 0.228 128 S C 1.617 176.214 174.600 -0.006 0.000 1.027 128 S CA 1.011 59.209 58.200 -0.002 0.000 0.991 128 S CB -0.329 62.898 63.200 0.046 0.000 0.823 128 S HN 0.400 nan 8.310 nan 0.000 0.469 129 K N 1.742 122.128 120.400 -0.023 0.000 2.627 129 K HA 0.184 4.506 4.320 0.003 0.000 0.212 129 K C -0.118 176.464 176.600 -0.031 0.000 1.041 129 K CA -0.154 56.120 56.287 -0.021 0.000 1.205 129 K CB 0.029 32.520 32.500 -0.016 0.000 0.936 129 K HN 0.720 nan 8.250 nan 0.000 0.489 130 Q N -2.521 117.250 119.800 -0.049 0.000 2.633 130 Q HA 0.199 4.541 4.340 0.003 0.000 0.289 130 Q C 0.079 176.022 176.000 -0.096 0.000 0.940 130 Q CA -0.915 54.856 55.803 -0.052 0.000 0.785 130 Q CB 0.915 29.633 28.738 -0.034 0.000 1.467 130 Q HN -0.002 nan 8.270 nan 0.000 0.401 131 T N -3.719 110.788 114.554 -0.079 0.000 2.975 131 T HA 0.163 4.514 4.350 0.003 0.000 0.261 131 T C 1.062 175.735 174.700 -0.045 0.000 0.984 131 T CA 0.547 62.583 62.100 -0.106 0.000 0.911 131 T CB 0.144 68.974 68.868 -0.064 0.000 1.127 131 T HN 0.530 nan 8.240 nan 0.000 0.514 132 E N 1.880 122.069 120.200 -0.019 0.000 2.058 132 E HA 0.048 4.400 4.350 0.003 0.000 0.194 132 E C 0.184 176.798 176.600 0.023 0.000 0.997 132 E CA 0.883 57.285 56.400 0.005 0.000 0.801 132 E CB -0.377 29.326 29.700 0.006 0.000 0.746 132 E HN 0.672 nan 8.360 nan 0.000 0.450 133 I N 1.208 121.794 120.570 0.027 0.000 2.315 133 I HA 0.302 4.474 4.170 0.003 0.000 0.291 133 I C 0.095 176.267 176.117 0.090 0.000 1.006 133 I CA -0.694 60.642 61.300 0.061 0.000 1.265 133 I CB 1.399 39.430 38.000 0.051 0.000 1.387 133 I HN 0.105 nan 8.210 nan 0.000 0.475 134 A N 6.949 129.834 122.820 0.107 0.000 2.287 134 A HA 0.739 5.061 4.320 0.003 0.000 0.273 134 A C -0.925 176.674 177.584 0.025 0.000 1.091 134 A CA -0.025 52.071 52.037 0.098 0.000 0.817 134 A CB 0.528 19.645 19.000 0.196 0.000 1.069 134 A HN 0.730 nan 8.150 nan 0.000 0.492 135 Y N -2.933 117.329 120.300 -0.064 0.000 2.604 135 Y HA 0.698 5.250 4.550 0.003 0.000 0.331 135 Y C -0.127 175.661 175.900 -0.187 0.000 1.158 135 Y CA -0.470 57.418 58.100 -0.353 0.000 1.056 135 Y CB 0.557 38.879 38.460 -0.231 0.000 1.330 135 Y HN 1.275 nan 8.280 nan 0.000 0.457 136 G N 0.075 108.868 108.800 -0.012 0.000 2.634 136 G HA2 0.654 4.616 3.960 0.003 0.000 0.309 136 G HA3 0.654 4.616 3.960 0.003 0.000 0.309 136 G C -1.255 173.815 174.900 0.283 0.000 1.299 136 G CA -0.325 44.810 45.100 0.058 0.000 0.798 136 G HN 1.367 nan 8.290 nan 0.000 0.490 137 T N -2.735 112.081 114.554 0.436 0.000 2.754 137 T HA 0.662 5.014 4.350 0.003 0.000 0.296 137 T C -0.972 174.093 174.700 0.608 0.000 1.205 137 T CA -0.593 61.767 62.100 0.434 0.000 1.009 137 T CB 1.474 70.579 68.868 0.396 0.000 1.368 137 T HN 1.135 nan 8.240 nan 0.000 0.509 138 L N 1.513 123.008 121.223 0.454 0.000 2.439 138 L HA 0.437 4.779 4.340 0.003 0.000 0.269 138 L C -0.006 177.051 176.870 0.311 0.000 1.179 138 L CA 0.114 55.201 54.840 0.411 0.000 0.828 138 L CB 0.128 42.389 42.059 0.338 0.000 1.106 138 L HN 0.655 nan 8.230 nan 0.000 0.467 139 D N 1.928 122.481 120.400 0.254 0.000 2.362 139 D HA 0.120 4.762 4.640 0.003 0.000 0.242 139 D C 0.424 176.810 176.300 0.144 0.000 1.132 139 D CA 0.684 54.769 54.000 0.143 0.000 0.907 139 D CB 1.106 41.977 40.800 0.117 0.000 1.195 139 D HN 0.733 nan 8.370 nan 0.000 0.429 140 S N -0.434 115.320 115.700 0.091 0.000 3.587 140 S HA -0.129 4.342 4.470 0.003 0.000 0.337 140 S C 0.458 175.165 174.600 0.178 0.000 1.119 140 S CA 0.688 58.958 58.200 0.118 0.000 0.976 140 S CB -1.399 61.878 63.200 0.128 0.000 0.922 140 S HN 0.740 nan 8.310 nan 0.000 0.503 141 G N 0.689 109.578 108.800 0.149 0.000 3.042 141 G HA2 0.647 4.609 3.960 0.003 0.000 0.278 141 G HA3 0.647 4.609 3.960 0.003 0.000 0.278 141 G C 0.627 175.572 174.900 0.076 0.000 1.371 141 G CA 0.009 45.178 45.100 0.116 0.000 1.009 141 G HN 0.688 nan 8.290 nan 0.000 0.523 142 S N -1.399 114.315 115.700 0.023 0.000 2.453 142 S HA -0.073 4.399 4.470 0.003 0.000 0.231 142 S C 1.951 176.576 174.600 0.042 0.000 1.005 142 S CA 1.937 60.150 58.200 0.022 0.000 0.949 142 S CB -0.314 62.869 63.200 -0.029 0.000 0.774 142 S HN 0.427 nan 8.310 nan 0.000 0.510 143 T N 2.377 116.961 114.554 0.050 0.000 2.732 143 T HA 0.000 4.352 4.350 0.003 0.000 0.261 143 T C 1.743 176.629 174.700 0.311 0.000 1.040 143 T CA 1.493 63.667 62.100 0.122 0.000 1.145 143 T CB -0.332 68.598 68.868 0.102 0.000 0.866 143 T HN 0.544 nan 8.240 nan 0.000 0.427 144 K N 0.818 121.385 120.400 0.277 0.000 2.074 144 K HA -0.170 4.152 4.320 0.003 0.000 0.209 144 K C 2.075 178.768 176.600 0.154 0.000 1.048 144 K CA 1.344 57.822 56.287 0.319 0.000 0.926 144 K CB 0.026 32.635 32.500 0.182 0.000 0.713 144 K HN 0.158 nan 8.250 nan 0.000 0.444 145 E N -0.102 120.131 120.200 0.055 0.000 2.347 145 E HA -0.147 4.204 4.350 0.003 0.000 0.196 145 E C 1.604 178.156 176.600 -0.080 0.000 1.008 145 E CA 0.503 56.861 56.400 -0.070 0.000 0.852 145 E CB -0.175 29.508 29.700 -0.029 0.000 0.783 145 E HN 0.384 nan 8.360 nan 0.000 0.505 146 F N 0.257 120.123 119.950 -0.140 0.000 2.186 146 F HA -0.157 4.372 4.527 0.004 0.000 0.299 146 F C 1.720 177.333 175.800 -0.312 0.000 1.090 146 F CA 1.142 58.985 58.000 -0.261 0.000 1.307 146 F CB -0.195 38.572 39.000 -0.389 0.000 1.019 146 F HN -0.124 nan 8.300 nan 0.000 0.489 147 F N 0.268 120.093 119.950 -0.207 0.000 2.512 147 F HA 0.134 4.663 4.527 0.002 0.000 0.296 147 F C 2.577 178.018 175.800 -0.597 0.000 1.110 147 F CA 0.853 58.720 58.000 -0.222 0.000 1.446 147 F CB -0.576 38.588 39.000 0.273 0.000 1.092 147 F HN -0.128 nan 8.300 nan 0.000 0.554 148 R N 0.426 120.444 120.500 -0.802 0.000 2.090 148 R HA -0.045 4.296 4.340 0.003 0.000 0.228 148 R C 1.391 177.274 176.300 -0.695 0.000 1.110 148 R CA 1.030 56.320 56.100 -1.350 0.000 0.973 148 R CB 0.103 29.784 30.300 -1.031 0.000 0.869 148 R HN 0.021 nan 8.270 nan 0.000 0.440 149 R N 0.209 120.430 120.500 -0.464 0.000 2.427 149 R HA 0.142 4.484 4.340 0.003 0.000 0.262 149 R C 0.191 176.315 176.300 -0.294 0.000 0.943 149 R CA -0.020 55.894 56.100 -0.310 0.000 1.081 149 R CB 0.451 30.619 30.300 -0.221 0.000 1.166 149 R HN -0.023 nan 8.270 nan 0.000 0.534 150 S N 1.781 117.260 115.700 -0.368 0.000 2.481 150 S HA 0.061 4.533 4.470 0.003 0.000 0.282 150 S C 1.077 175.606 174.600 -0.117 0.000 1.243 150 S CA -0.175 57.848 58.200 -0.294 0.000 1.078 150 S CB 0.461 63.475 63.200 -0.311 0.000 0.916 150 S HN 0.035 nan 8.310 nan 0.000 0.495 151 K N 4.193 124.538 120.400 -0.092 0.000 2.211 151 K HA 0.198 4.520 4.320 0.003 0.000 0.201 151 K C 0.631 177.209 176.600 -0.037 0.000 1.052 151 K CA 0.298 56.558 56.287 -0.046 0.000 0.973 151 K CB -0.396 32.080 32.500 -0.041 0.000 0.766 151 K HN 0.644 nan 8.250 nan 0.000 0.466 152 I N 1.910 122.452 120.570 -0.047 0.000 2.919 152 I HA -0.212 3.959 4.170 0.003 0.000 0.303 152 I C 1.775 177.820 176.117 -0.119 0.000 1.221 152 I CA -0.131 61.111 61.300 -0.096 0.000 1.444 152 I CB 0.645 38.566 38.000 -0.132 0.000 1.331 152 I HN 0.107 nan 8.210 nan 0.000 0.572 153 A N 6.633 129.373 122.820 -0.133 0.000 1.859 153 A HA -0.165 4.157 4.320 0.003 0.000 0.217 153 A C 2.128 179.670 177.584 -0.071 0.000 1.198 153 A CA 2.222 54.210 52.037 -0.083 0.000 0.629 153 A CB -0.796 18.156 19.000 -0.080 0.000 0.830 153 A HN 0.649 nan 8.150 nan 0.000 0.446 154 V N -0.955 118.846 119.914 -0.188 0.000 2.307 154 V HA -0.214 3.908 4.120 0.003 0.000 0.245 154 V C 2.380 178.549 176.094 0.125 0.000 1.045 154 V CA 1.997 64.233 62.300 -0.107 0.000 1.024 154 V CB -1.219 30.467 31.823 -0.228 0.000 0.651 154 V HN 0.503 nan 8.190 nan 0.000 0.449 155 F N 0.880 120.937 119.950 0.179 0.000 2.134 155 F HA -0.138 4.391 4.527 0.004 0.000 0.299 155 F C 2.462 178.473 175.800 0.351 0.000 1.097 155 F CA 1.202 59.389 58.000 0.312 0.000 1.264 155 F CB -1.225 37.803 39.000 0.048 0.000 1.001 155 F HN 0.268 nan 8.300 nan 0.000 0.479 156 D N 0.852 121.458 120.400 0.342 0.000 2.149 156 D HA -0.233 4.408 4.640 0.003 0.000 0.198 156 D C 2.159 178.664 176.300 0.341 0.000 0.990 156 D CA 1.319 55.496 54.000 0.294 0.000 0.839 156 D CB -0.132 40.758 40.800 0.150 0.000 0.948 156 D HN 0.322 nan 8.370 nan 0.000 0.460 157 K N -0.323 120.239 120.400 0.270 0.000 2.148 157 K HA -0.090 4.232 4.320 0.003 0.000 0.204 157 K C 2.426 179.214 176.600 0.314 0.000 1.050 157 K CA 0.696 57.126 56.287 0.238 0.000 0.942 157 K CB 0.001 32.598 32.500 0.161 0.000 0.724 157 K HN 0.173 nan 8.250 nan 0.000 0.446 158 M N -0.374 119.474 119.600 0.414 0.000 2.175 158 M HA -0.158 4.324 4.480 0.003 0.000 0.264 158 M C 2.035 178.598 176.300 0.440 0.000 1.063 158 M CA 1.285 56.876 55.300 0.485 0.000 1.119 158 M CB -0.351 32.548 32.600 0.498 0.000 1.377 158 M HN 0.405 nan 8.290 nan 0.000 0.415 159 W N 1.326 122.797 121.300 0.285 0.000 2.408 159 W HA -0.150 4.512 4.660 0.003 0.000 0.311 159 W C 1.681 178.291 176.519 0.151 0.000 1.190 159 W CA 1.731 59.205 57.345 0.214 0.000 1.321 159 W CB -0.539 29.078 29.460 0.261 0.000 1.143 159 W HN 0.125 nan 8.180 nan 0.000 0.501 160 T N 0.953 115.591 114.554 0.141 0.000 2.685 160 T HA -0.354 3.998 4.350 0.003 0.000 0.268 160 T C 1.345 175.975 174.700 -0.116 0.000 1.034 160 T CA 2.352 64.440 62.100 -0.020 0.000 1.149 160 T CB -0.980 67.963 68.868 0.125 0.000 0.860 160 T HN 0.421 nan 8.240 nan 0.000 0.449 161 Y N 1.169 121.398 120.300 -0.118 0.000 2.133 161 Y HA -0.025 4.527 4.550 0.003 0.000 0.287 161 Y C 2.354 178.057 175.900 -0.329 0.000 1.134 161 Y CA 1.181 59.172 58.100 -0.181 0.000 1.133 161 Y CB -0.510 37.872 38.460 -0.129 0.000 0.987 161 Y HN 0.099 nan 8.280 nan 0.000 0.502 162 M N 0.757 119.894 119.600 -0.772 0.000 2.086 162 M HA -0.219 4.263 4.480 0.003 0.000 0.261 162 M C 2.424 178.232 176.300 -0.819 0.000 1.067 162 M CA 2.411 57.116 55.300 -0.992 0.000 1.116 162 M CB -0.381 31.893 32.600 -0.545 0.000 1.348 162 M HN 0.383 nan 8.290 nan 0.000 0.407 163 R N -0.514 119.479 120.500 -0.844 0.000 2.091 163 R HA -0.072 4.270 4.340 0.003 0.000 0.238 163 R C 1.696 177.769 176.300 -0.377 0.000 1.136 163 R CA 1.995 57.705 56.100 -0.651 0.000 0.959 163 R CB -0.793 28.875 30.300 -1.055 0.000 0.856 163 R HN 0.177 nan 8.270 nan 0.000 0.437 164 S N 0.789 116.240 115.700 -0.416 0.000 2.528 164 S HA 0.250 4.722 4.470 0.003 0.000 0.219 164 S C 0.914 175.328 174.600 -0.311 0.000 0.985 164 S CA 0.090 58.125 58.200 -0.276 0.000 0.914 164 S CB 0.294 63.373 63.200 -0.201 0.000 0.776 164 S HN 0.565 nan 8.310 nan 0.000 0.526 165 A N 1.913 124.418 122.820 -0.526 0.000 2.507 165 A HA 0.343 4.665 4.320 0.003 0.000 0.235 165 A C 0.388 177.779 177.584 -0.320 0.000 1.070 165 A CA 0.357 52.063 52.037 -0.553 0.000 0.768 165 A CB 0.236 18.611 19.000 -1.041 0.000 1.011 165 A HN 0.365 nan 8.150 nan 0.000 0.502 166 E N 0.630 120.703 120.200 -0.211 0.000 2.363 166 E HA 0.340 4.692 4.350 0.003 0.000 0.281 166 E C -2.577 173.972 176.600 -0.085 0.000 0.953 166 E CA -1.195 55.127 56.400 -0.130 0.000 0.778 166 E CB 1.342 30.985 29.700 -0.094 0.000 1.220 166 E HN 0.785 nan 8.360 nan 0.000 0.431 167 P HA 0.042 nan 4.420 nan 0.000 0.272 167 P C -0.066 177.174 177.300 -0.100 0.000 1.230 167 P CA -0.335 62.723 63.100 -0.069 0.000 0.788 167 P CB 0.645 32.315 31.700 -0.050 0.000 0.949 168 S N 0.040 115.692 115.700 -0.080 0.000 2.643 168 S HA -0.051 4.420 4.470 0.003 0.000 0.310 168 S C 1.209 175.712 174.600 -0.162 0.000 1.253 168 S CA -0.078 58.064 58.200 -0.098 0.000 1.047 168 S CB -0.145 63.086 63.200 0.051 0.000 0.767 168 S HN 0.360 nan 8.310 nan 0.000 0.498 169 V N 3.592 123.279 119.914 -0.379 0.000 3.649 169 V HA 0.389 4.511 4.120 0.003 0.000 0.275 169 V C 0.262 176.239 176.094 -0.195 0.000 1.281 169 V CA -0.086 62.051 62.300 -0.271 0.000 1.143 169 V CB -1.197 30.391 31.823 -0.391 0.000 0.892 169 V HN 0.605 nan 8.190 nan 0.000 0.441 170 F N 1.578 121.580 119.950 0.087 0.000 2.371 170 F HA 0.700 5.228 4.527 0.002 0.000 0.329 170 F C 0.321 176.190 175.800 0.115 0.000 1.107 170 F CA -0.769 57.315 58.000 0.139 0.000 1.137 170 F CB 1.461 40.526 39.000 0.110 0.000 1.214 170 F HN 0.031 nan 8.300 nan 0.000 0.536 171 V N 0.290 120.415 119.914 0.352 0.000 3.001 171 V HA 0.584 4.706 4.120 0.003 0.000 0.314 171 V C 0.579 176.787 176.094 0.190 0.000 1.099 171 V CA -1.075 61.340 62.300 0.192 0.000 0.989 171 V CB 1.927 33.802 31.823 0.087 0.000 1.040 171 V HN 0.832 nan 8.190 nan 0.000 0.434 172 R N 0.985 121.556 120.500 0.118 0.000 2.093 172 R HA 0.138 4.480 4.340 0.003 0.000 0.224 172 R C 0.861 177.237 176.300 0.126 0.000 1.101 172 R CA 1.605 57.770 56.100 0.108 0.000 0.979 172 R CB 0.070 30.409 30.300 0.064 0.000 0.877 172 R HN 1.060 nan 8.270 nan 0.000 0.441 173 T N -5.205 109.417 114.554 0.114 0.000 2.841 173 T HA 0.227 4.578 4.350 0.003 0.000 0.296 173 T C 0.698 175.487 174.700 0.147 0.000 1.166 173 T CA -0.640 61.541 62.100 0.135 0.000 1.007 173 T CB 1.769 70.686 68.868 0.081 0.000 1.253 173 T HN -0.045 nan 8.240 nan 0.000 0.511 174 T N 1.242 115.918 114.554 0.204 0.000 2.684 174 T HA -0.052 4.300 4.350 0.003 0.000 0.267 174 T C 2.413 177.175 174.700 0.104 0.000 1.036 174 T CA 1.785 64.028 62.100 0.238 0.000 1.148 174 T CB -0.945 68.089 68.868 0.275 0.000 0.863 174 T HN 0.872 nan 8.240 nan 0.000 0.436 175 A N 1.548 124.416 122.820 0.081 0.000 1.873 175 A HA -0.242 4.080 4.320 0.003 0.000 0.218 175 A C 2.246 179.815 177.584 -0.025 0.000 1.193 175 A CA 2.219 54.279 52.037 0.039 0.000 0.629 175 A CB -0.852 18.172 19.000 0.039 0.000 0.826 175 A HN 0.643 nan 8.150 nan 0.000 0.447 176 E N -0.678 119.498 120.200 -0.040 0.000 2.085 176 E HA -0.162 4.190 4.350 0.003 0.000 0.194 176 E C 2.097 178.566 176.600 -0.219 0.000 0.994 176 E CA 1.235 57.578 56.400 -0.095 0.000 0.801 176 E CB -0.505 29.158 29.700 -0.060 0.000 0.743 176 E HN 0.526 nan 8.360 nan 0.000 0.453 177 G N 0.511 109.094 108.800 -0.362 0.000 2.446 177 G HA2 -0.263 3.699 3.960 0.003 0.000 0.217 177 G HA3 -0.263 3.699 3.960 0.003 0.000 0.217 177 G C 1.648 176.225 174.900 -0.538 0.000 1.168 177 G CA 1.188 45.749 45.100 -0.899 0.000 0.771 177 G HN 0.263 nan 8.290 nan 0.000 0.551 178 V N 1.399 121.165 119.914 -0.246 0.000 2.427 178 V HA -0.039 4.082 4.120 0.003 0.000 0.248 178 V C 3.268 179.347 176.094 -0.024 0.000 1.051 178 V CA 1.783 64.069 62.300 -0.024 0.000 1.048 178 V CB -0.730 31.136 31.823 0.072 0.000 0.666 178 V HN 0.482 nan 8.190 nan 0.000 0.456 179 A N 0.144 122.927 122.820 -0.061 0.000 1.933 179 A HA -0.236 4.086 4.320 0.003 0.000 0.218 179 A C 2.408 179.948 177.584 -0.075 0.000 1.175 179 A CA 1.946 53.953 52.037 -0.049 0.000 0.628 179 A CB -0.536 18.435 19.000 -0.049 0.000 0.814 179 A HN 0.468 nan 8.150 nan 0.000 0.444 180 R N -0.484 119.925 120.500 -0.153 0.000 2.096 180 R HA -0.084 4.258 4.340 0.003 0.000 0.235 180 R C 1.940 178.197 176.300 -0.072 0.000 1.127 180 R CA 1.561 57.527 56.100 -0.224 0.000 0.968 180 R CB -0.371 29.608 30.300 -0.535 0.000 0.861 180 R HN 0.321 nan 8.270 nan 0.000 0.440 181 V N 0.833 120.790 119.914 0.072 0.000 2.261 181 V HA -0.271 3.851 4.120 0.003 0.000 0.246 181 V C 2.316 178.473 176.094 0.105 0.000 1.047 181 V CA 2.060 64.480 62.300 0.199 0.000 1.015 181 V CB -0.487 31.470 31.823 0.223 0.000 0.642 181 V HN 0.384 nan 8.190 nan 0.000 0.446 182 R N -0.121 120.416 120.500 0.062 0.000 2.127 182 R HA -0.169 4.173 4.340 0.003 0.000 0.238 182 R C 1.885 178.203 176.300 0.030 0.000 1.134 182 R CA 1.244 57.371 56.100 0.044 0.000 0.975 182 R CB -0.160 30.159 30.300 0.031 0.000 0.865 182 R HN 0.322 nan 8.270 nan 0.000 0.447 183 K N -1.043 119.366 120.400 0.014 0.000 2.358 183 K HA 0.189 4.511 4.320 0.003 0.000 0.197 183 K C 0.776 177.381 176.600 0.009 0.000 1.025 183 K CA 0.283 56.572 56.287 0.003 0.000 1.104 183 K CB 0.995 33.483 32.500 -0.019 0.000 0.855 183 K HN -0.128 nan 8.250 nan 0.000 0.531 184 S N 0.603 116.322 115.700 0.031 0.000 2.557 184 S HA 0.103 4.575 4.470 0.003 0.000 0.223 184 S C -0.296 174.340 174.600 0.060 0.000 0.969 184 S CA -0.202 58.026 58.200 0.048 0.000 0.927 184 S CB -0.093 63.162 63.200 0.091 0.000 0.806 184 S HN 0.225 nan 8.310 nan 0.000 0.489 185 K N 0.665 121.095 120.400 0.050 0.000 3.012 185 K HA -0.236 4.085 4.320 0.003 0.000 0.259 185 K C 0.808 177.441 176.600 0.055 0.000 0.989 185 K CA 0.360 56.675 56.287 0.045 0.000 0.728 185 K CB -2.090 30.430 32.500 0.033 0.000 1.260 185 K HN 0.581 nan 8.250 nan 0.000 0.480 186 G N -0.361 108.483 108.800 0.073 0.000 2.175 186 G HA2 -0.296 3.666 3.960 0.003 0.000 0.244 186 G HA3 -0.296 3.666 3.960 0.003 0.000 0.244 186 G C 0.536 175.487 174.900 0.085 0.000 0.982 186 G CA 0.374 45.518 45.100 0.074 0.000 0.641 186 G HN 0.200 nan 8.290 nan 0.000 0.527 187 K N -0.648 119.815 120.400 0.105 0.000 2.417 187 K HA 0.313 4.635 4.320 0.003 0.000 0.196 187 K C -0.223 176.496 176.600 0.199 0.000 1.023 187 K CA -0.150 56.207 56.287 0.116 0.000 1.122 187 K CB 0.257 32.812 32.500 0.092 0.000 0.850 187 K HN 0.598 nan 8.250 nan 0.000 0.521 188 Y N 0.010 120.349 120.300 0.065 0.000 2.396 188 Y HA 0.458 5.010 4.550 0.002 0.000 0.332 188 Y C -1.359 174.613 175.900 0.121 0.000 1.034 188 Y CA -1.118 57.037 58.100 0.091 0.000 1.057 188 Y CB 1.418 39.914 38.460 0.061 0.000 1.220 188 Y HN -0.017 nan 8.280 nan 0.000 0.440 189 A N 4.748 127.374 122.820 -0.324 0.000 2.320 189 A HA 0.663 4.985 4.320 0.003 0.000 0.334 189 A C -2.337 175.042 177.584 -0.341 0.000 1.147 189 A CA -0.516 51.410 52.037 -0.185 0.000 0.820 189 A CB 0.823 19.765 19.000 -0.097 0.000 1.218 189 A HN 0.702 nan 8.150 nan 0.000 0.482 190 Y N 1.375 121.598 120.300 -0.129 0.000 2.350 190 Y HA 0.590 5.141 4.550 0.002 0.000 0.338 190 Y C -1.116 174.816 175.900 0.054 0.000 0.961 190 Y CA -1.237 56.870 58.100 0.013 0.000 1.100 190 Y CB 1.384 39.983 38.460 0.232 0.000 1.179 190 Y HN 0.556 nan 8.280 nan 0.000 0.454 191 L N 8.068 129.119 121.223 -0.287 0.000 2.264 191 L HA 0.641 4.982 4.340 0.003 0.000 0.289 191 L C -0.647 175.950 176.870 -0.456 0.000 1.044 191 L CA -0.498 54.201 54.840 -0.236 0.000 0.807 191 L CB 0.762 42.811 42.059 -0.017 0.000 1.192 191 L HN 0.700 nan 8.230 nan 0.000 0.425 192 L N 0.100 121.145 121.223 -0.296 0.000 2.775 192 L HA 0.546 4.887 4.340 0.003 0.000 0.263 192 L C -1.107 175.705 176.870 -0.096 0.000 1.017 192 L CA -1.039 53.650 54.840 -0.250 0.000 0.891 192 L CB 1.907 43.788 42.059 -0.296 0.000 1.482 192 L HN 0.402 nan 8.230 nan 0.000 0.410 193 E N 0.909 121.085 120.200 -0.039 0.000 2.384 193 E HA 0.080 4.432 4.350 0.003 0.000 0.266 193 E C 0.895 177.524 176.600 0.049 0.000 1.012 193 E CA 0.461 56.850 56.400 -0.017 0.000 0.901 193 E CB 1.261 30.975 29.700 0.023 0.000 0.967 193 E HN 0.755 nan 8.360 nan 0.000 0.435 194 S N 2.033 117.736 115.700 0.006 0.000 2.387 194 S HA -0.271 4.201 4.470 0.003 0.000 0.230 194 S C 1.933 176.622 174.600 0.149 0.000 1.035 194 S CA 1.880 60.110 58.200 0.049 0.000 1.014 194 S CB -0.866 62.328 63.200 -0.009 0.000 0.836 194 S HN 0.717 nan 8.310 nan 0.000 0.466 195 T N 1.560 116.222 114.554 0.180 0.000 2.652 195 T HA -0.093 4.259 4.350 0.003 0.000 0.267 195 T C 1.911 176.949 174.700 0.563 0.000 1.039 195 T CA 1.712 64.030 62.100 0.364 0.000 1.153 195 T CB -0.726 68.419 68.868 0.461 0.000 0.863 195 T HN 0.439 nan 8.240 nan 0.000 0.428 196 M N 1.249 121.112 119.600 0.438 0.000 2.200 196 M HA 0.025 4.507 4.480 0.003 0.000 0.265 196 M C 2.545 179.051 176.300 0.344 0.000 1.066 196 M CA 1.199 56.731 55.300 0.386 0.000 1.127 196 M CB -0.636 32.158 32.600 0.325 0.000 1.379 196 M HN 0.182 nan 8.290 nan 0.000 0.420 197 N N 1.066 119.931 118.700 0.275 0.000 2.069 197 N HA -0.174 4.568 4.740 0.003 0.000 0.191 197 N C 1.392 177.047 175.510 0.242 0.000 1.031 197 N CA 1.675 54.859 53.050 0.224 0.000 0.852 197 N CB -0.086 38.494 38.487 0.155 0.000 1.018 197 N HN 0.404 nan 8.380 nan 0.000 0.423 198 E N -1.388 118.992 120.200 0.299 0.000 2.150 198 E HA -0.193 4.158 4.350 0.003 0.000 0.193 198 E C 1.579 178.401 176.600 0.369 0.000 0.985 198 E CA 0.694 57.302 56.400 0.345 0.000 0.814 198 E CB -0.194 29.750 29.700 0.408 0.000 0.752 198 E HN 0.484 nan 8.360 nan 0.000 0.466 199 Y N 1.201 121.642 120.300 0.235 0.000 2.163 199 Y HA -0.210 4.342 4.550 0.003 0.000 0.288 199 Y C 1.895 177.803 175.900 0.014 0.000 1.136 199 Y CA 1.232 59.319 58.100 -0.020 0.000 1.147 199 Y CB 0.007 38.306 38.460 -0.268 0.000 0.987 199 Y HN -0.046 nan 8.280 nan 0.000 0.509 200 I N 0.934 121.537 120.570 0.054 0.000 2.226 200 I HA -0.259 3.913 4.170 0.003 0.000 0.245 200 I C 2.404 178.494 176.117 -0.044 0.000 1.100 200 I CA 1.560 62.848 61.300 -0.021 0.000 1.374 200 I CB -1.565 36.518 38.000 0.138 0.000 1.057 200 I HN 0.395 nan 8.210 nan 0.000 0.413 201 E N 0.525 120.748 120.200 0.038 0.000 2.219 201 E HA -0.235 4.116 4.350 0.003 0.000 0.198 201 E C 1.459 178.067 176.600 0.013 0.000 0.998 201 E CA 0.965 57.395 56.400 0.049 0.000 0.818 201 E CB 0.219 29.979 29.700 0.101 0.000 0.741 201 E HN 0.436 nan 8.360 nan 0.000 0.477 202 Q N 0.163 119.938 119.800 -0.042 0.000 2.320 202 Q HA 0.098 4.439 4.340 0.003 0.000 0.201 202 Q C -0.184 175.730 176.000 -0.144 0.000 0.910 202 Q CA 0.298 56.068 55.803 -0.056 0.000 0.946 202 Q CB 0.588 29.316 28.738 -0.017 0.000 1.062 202 Q HN 0.081 nan 8.270 nan 0.000 0.503 203 R N 0.580 120.970 120.500 -0.183 0.000 2.711 203 R HA 0.410 4.752 4.340 0.003 0.000 0.284 203 R C 0.054 176.308 176.300 -0.076 0.000 0.968 203 R CA -0.717 55.279 56.100 -0.174 0.000 0.924 203 R CB 1.442 31.575 30.300 -0.279 0.000 1.162 203 R HN -0.056 nan 8.270 nan 0.000 0.465 204 K N 2.060 122.432 120.400 -0.046 0.000 2.469 204 K HA 0.034 4.356 4.320 0.003 0.000 0.274 204 K C -1.399 175.196 176.600 -0.009 0.000 0.983 204 K CA -0.908 55.369 56.287 -0.017 0.000 0.974 204 K CB 0.322 32.818 32.500 -0.007 0.000 0.913 204 K HN 0.268 nan 8.250 nan 0.000 0.493 205 P HA 0.086 nan 4.420 nan 0.000 0.249 205 P C -0.694 176.611 177.300 0.008 0.000 1.241 205 P CA -0.023 63.081 63.100 0.007 0.000 0.781 205 P CB -0.210 31.498 31.700 0.013 0.000 1.088 206 c N 0.844 119.447 118.600 0.004 0.000 4.300 206 c HA -0.106 4.466 4.570 0.003 0.000 0.304 206 c C 1.018 175.121 174.090 0.021 0.000 1.367 206 c CA 0.791 57.126 56.329 0.010 0.000 2.032 206 c CB -2.913 39.602 42.510 0.009 0.000 1.285 206 c HN 0.516 nan 8.230 nan 0.000 0.737 207 D N -0.675 119.741 120.400 0.027 0.000 2.433 207 D HA 0.172 4.814 4.640 0.003 0.000 0.211 207 D C 0.601 176.928 176.300 0.046 0.000 1.114 207 D CA 0.817 54.838 54.000 0.034 0.000 0.837 207 D CB 0.050 40.870 40.800 0.033 0.000 0.984 207 D HN 0.703 nan 8.370 nan 0.000 0.505 208 T N -1.569 113.016 114.554 0.053 0.000 2.942 208 T HA 0.733 5.085 4.350 0.003 0.000 0.289 208 T C -0.003 174.737 174.700 0.067 0.000 1.044 208 T CA -0.923 61.219 62.100 0.070 0.000 1.023 208 T CB 2.284 71.208 68.868 0.092 0.000 1.123 208 T HN 0.233 nan 8.240 nan 0.000 0.512 209 M N -0.151 119.493 119.600 0.074 0.000 2.534 209 M HA 0.547 5.028 4.480 0.003 0.000 0.280 209 M C -1.432 174.911 176.300 0.072 0.000 1.217 209 M CA -1.068 54.274 55.300 0.070 0.000 0.893 209 M CB 2.337 34.969 32.600 0.054 0.000 1.730 209 M HN 0.685 nan 8.290 nan 0.000 0.483 210 K N 2.853 123.297 120.400 0.073 0.000 2.312 210 K HA 0.525 4.846 4.320 0.003 0.000 0.287 210 K C -1.069 175.557 176.600 0.043 0.000 1.062 210 K CA -0.440 55.885 56.287 0.063 0.000 0.934 210 K CB 0.758 33.300 32.500 0.071 0.000 1.027 210 K HN 0.689 nan 8.250 nan 0.000 0.478 211 V N 0.986 120.918 119.914 0.031 0.000 2.667 211 V HA 0.849 4.971 4.120 0.003 0.000 0.308 211 V C 0.384 176.486 176.094 0.012 0.000 1.048 211 V CA 0.086 62.398 62.300 0.020 0.000 0.928 211 V CB 0.709 32.541 31.823 0.015 0.000 1.004 211 V HN 1.090 nan 8.190 nan 0.000 0.444 212 G N 2.157 110.963 108.800 0.010 0.000 2.782 212 G HA2 0.323 4.284 3.960 0.003 0.000 0.228 212 G HA3 0.323 4.284 3.960 0.003 0.000 0.228 212 G C 0.151 175.054 174.900 0.006 0.000 1.372 212 G CA -0.071 45.034 45.100 0.009 0.000 0.862 212 G HN 1.980 nan 8.290 nan 0.000 0.547 213 G N -0.759 108.044 108.800 0.006 0.000 2.531 213 G HA2 0.573 4.535 3.960 0.003 0.000 0.313 213 G HA3 0.573 4.535 3.960 0.003 0.000 0.313 213 G C -0.042 174.848 174.900 -0.016 0.000 1.238 213 G CA -0.257 44.840 45.100 -0.004 0.000 0.994 213 G HN 0.829 nan 8.290 nan 0.000 0.493 214 N N -0.751 117.925 118.700 -0.040 0.000 2.479 214 N HA 0.114 4.856 4.740 0.003 0.000 0.257 214 N C 0.954 176.414 175.510 -0.084 0.000 1.232 214 N CA -0.505 52.496 53.050 -0.082 0.000 0.920 214 N CB 1.578 39.999 38.487 -0.110 0.000 1.105 214 N HN 0.146 nan 8.380 nan 0.000 0.444 215 L N 0.524 121.647 121.223 -0.166 0.000 2.446 215 L HA 0.101 4.442 4.340 0.003 0.000 0.219 215 L C 0.554 177.276 176.870 -0.247 0.000 1.116 215 L CA 0.961 55.696 54.840 -0.176 0.000 0.844 215 L CB -0.526 41.272 42.059 -0.435 0.000 0.970 215 L HN 0.670 nan 8.230 nan 0.000 0.457 216 D N -3.771 116.425 120.400 -0.339 0.000 2.825 216 D HA 0.426 5.067 4.640 0.003 0.000 0.327 216 D C -0.762 175.393 176.300 -0.241 0.000 1.277 216 D CA -0.737 53.085 54.000 -0.296 0.000 0.950 216 D CB 1.321 41.827 40.800 -0.491 0.000 1.438 216 D HN -0.276 nan 8.370 nan 0.000 0.526 217 S N -1.038 114.535 115.700 -0.211 0.000 2.750 217 S HA 0.584 5.056 4.470 0.003 0.000 0.276 217 S C -1.107 173.366 174.600 -0.211 0.000 1.165 217 S CA -0.727 57.355 58.200 -0.197 0.000 1.047 217 S CB 0.102 63.216 63.200 -0.142 0.000 1.056 217 S HN 0.681 nan 8.310 nan 0.000 0.481 218 K N 2.489 122.730 120.400 -0.264 0.000 2.152 218 K HA 0.869 5.190 4.320 0.003 0.000 0.257 218 K C -0.224 176.162 176.600 -0.357 0.000 0.961 218 K CA -1.233 54.886 56.287 -0.280 0.000 0.816 218 K CB 0.760 33.090 32.500 -0.282 0.000 1.501 218 K HN 0.595 nan 8.250 nan 0.000 0.417 219 G N -0.086 108.477 108.800 -0.395 0.000 2.660 219 G HA2 0.568 4.530 3.960 0.003 0.000 0.294 219 G HA3 0.568 4.530 3.960 0.003 0.000 0.294 219 G C -1.918 172.683 174.900 -0.499 0.000 1.369 219 G CA -0.621 44.198 45.100 -0.469 0.000 0.912 219 G HN 0.305 nan 8.290 nan 0.000 0.479 220 Y N -0.155 119.848 120.300 -0.495 0.000 2.334 220 Y HA 0.669 5.221 4.550 0.002 0.000 0.328 220 Y C 0.918 176.483 175.900 -0.559 0.000 1.130 220 Y CA -0.812 56.939 58.100 -0.581 0.000 1.163 220 Y CB 2.029 39.996 38.460 -0.822 0.000 1.207 220 Y HN 0.687 nan 8.280 nan 0.000 0.471 221 G N 2.165 110.981 108.800 0.027 0.000 2.519 221 G HA2 0.636 4.597 3.960 0.003 0.000 0.307 221 G HA3 0.636 4.597 3.960 0.003 0.000 0.307 221 G C -1.204 174.045 174.900 0.581 0.000 1.266 221 G CA -0.979 44.306 45.100 0.309 0.000 0.970 221 G HN 0.589 nan 8.290 nan 0.000 0.481 222 I N 1.174 122.051 120.570 0.511 0.000 2.496 222 I HA 0.409 4.581 4.170 0.003 0.000 0.285 222 I C 0.763 176.977 176.117 0.161 0.000 1.080 222 I CA -0.115 61.369 61.300 0.307 0.000 1.404 222 I CB 1.461 39.575 38.000 0.189 0.000 1.403 222 I HN 0.501 nan 8.210 nan 0.000 0.539 223 A N 4.891 127.710 122.820 -0.002 0.000 2.350 223 A HA 0.830 5.152 4.320 0.003 0.000 0.324 223 A C -0.220 177.231 177.584 -0.223 0.000 1.118 223 A CA -0.436 51.434 52.037 -0.278 0.000 0.783 223 A CB 1.230 19.947 19.000 -0.471 0.000 1.236 223 A HN 0.717 nan 8.150 nan 0.000 0.457 224 T N 0.013 114.410 114.554 -0.261 0.000 2.906 224 T HA 0.753 5.104 4.350 0.003 0.000 0.295 224 T C -3.154 171.408 174.700 -0.230 0.000 1.075 224 T CA -2.138 59.841 62.100 -0.202 0.000 1.005 224 T CB 1.510 70.291 68.868 -0.144 0.000 1.136 224 T HN 0.304 nan 8.240 nan 0.000 0.498 225 P HA 0.264 nan 4.420 nan 0.000 0.268 225 P C -0.420 176.780 177.300 -0.167 0.000 1.208 225 P CA -0.488 62.496 63.100 -0.194 0.000 0.777 225 P CB 0.355 31.962 31.700 -0.154 0.000 0.875 226 K N 1.988 122.287 120.400 -0.168 0.000 2.484 226 K HA 0.269 4.590 4.320 0.003 0.000 0.280 226 K C 1.303 177.846 176.600 -0.095 0.000 1.013 226 K CA 1.404 57.612 56.287 -0.132 0.000 1.029 226 K CB -1.032 31.395 32.500 -0.121 0.000 0.902 226 K HN 0.705 nan 8.250 nan 0.000 0.481 227 G N 2.659 111.413 108.800 -0.077 0.000 2.233 227 G HA2 -0.326 3.636 3.960 0.003 0.000 0.270 227 G HA3 -0.326 3.636 3.960 0.003 0.000 0.270 227 G C 0.123 174.988 174.900 -0.058 0.000 1.011 227 G CA 0.781 45.847 45.100 -0.057 0.000 0.762 227 G HN 0.868 nan 8.290 nan 0.000 0.511 228 S N -0.718 114.938 115.700 -0.073 0.000 2.614 228 S HA 0.601 5.072 4.470 0.003 0.000 0.265 228 S C 1.850 176.415 174.600 -0.059 0.000 1.303 228 S CA 0.783 58.940 58.200 -0.071 0.000 1.000 228 S CB 1.592 64.737 63.200 -0.090 0.000 0.935 228 S HN 1.534 nan 8.310 nan 0.000 0.551 229 S N 2.374 118.041 115.700 -0.054 0.000 2.406 229 S HA -0.029 4.443 4.470 0.003 0.000 0.228 229 S C 1.895 176.472 174.600 -0.040 0.000 1.020 229 S CA 0.487 58.664 58.200 -0.039 0.000 0.965 229 S CB -0.953 62.228 63.200 -0.032 0.000 0.798 229 S HN 0.696 nan 8.310 nan 0.000 0.488 230 L N 1.479 122.662 121.223 -0.067 0.000 2.089 230 L HA -0.121 4.221 4.340 0.003 0.000 0.213 230 L C 2.840 179.688 176.870 -0.036 0.000 1.079 230 L CA 1.497 56.291 54.840 -0.075 0.000 0.758 230 L CB -1.276 40.694 42.059 -0.149 0.000 0.891 230 L HN 0.595 nan 8.230 nan 0.000 0.433 231 G N -0.408 108.368 108.800 -0.040 0.000 2.440 231 G HA2 -0.382 3.579 3.960 0.003 0.000 0.218 231 G HA3 -0.382 3.579 3.960 0.003 0.000 0.218 231 G C 1.296 176.200 174.900 0.006 0.000 1.154 231 G CA 1.171 46.258 45.100 -0.021 0.000 0.767 231 G HN 0.407 nan 8.290 nan 0.000 0.552 232 N N 1.126 119.829 118.700 0.005 0.000 2.039 232 N HA -0.034 4.708 4.740 0.003 0.000 0.193 232 N C 2.474 178.002 175.510 0.029 0.000 1.044 232 N CA 1.989 55.048 53.050 0.016 0.000 0.847 232 N CB -0.524 37.970 38.487 0.011 0.000 1.030 232 N HN 0.242 nan 8.380 nan 0.000 0.422 233 A N 0.257 123.100 122.820 0.038 0.000 1.892 233 A HA -0.170 4.152 4.320 0.003 0.000 0.218 233 A C 2.483 180.109 177.584 0.070 0.000 1.188 233 A CA 2.583 54.656 52.037 0.061 0.000 0.631 233 A CB -1.367 17.687 19.000 0.089 0.000 0.822 233 A HN 0.408 nan 8.150 nan 0.000 0.447 234 V N -1.388 118.568 119.914 0.071 0.000 2.548 234 V HA -0.164 3.957 4.120 0.003 0.000 0.249 234 V C 2.031 178.163 176.094 0.063 0.000 1.055 234 V CA 2.520 64.867 62.300 0.078 0.000 1.065 234 V CB -1.255 30.616 31.823 0.079 0.000 0.681 234 V HN 0.528 nan 8.190 nan 0.000 0.462 235 N N 1.214 119.948 118.700 0.056 0.000 2.043 235 N HA -0.134 4.608 4.740 0.003 0.000 0.193 235 N C 1.698 177.234 175.510 0.044 0.000 1.037 235 N CA 2.547 55.632 53.050 0.058 0.000 0.851 235 N CB -0.601 37.916 38.487 0.049 0.000 1.027 235 N HN 0.586 nan 8.380 nan 0.000 0.422 236 L N -0.203 121.040 121.223 0.033 0.000 2.042 236 L HA -0.155 4.187 4.340 0.003 0.000 0.210 236 L C 2.458 179.328 176.870 0.001 0.000 1.076 236 L CA 1.336 56.187 54.840 0.019 0.000 0.749 236 L CB -0.760 41.311 42.059 0.020 0.000 0.893 236 L HN 0.237 nan 8.230 nan 0.000 0.432 237 A N -0.124 122.699 122.820 0.005 0.000 1.877 237 A HA -0.152 4.169 4.320 0.003 0.000 0.216 237 A C 2.361 179.920 177.584 -0.042 0.000 1.186 237 A CA 1.842 53.856 52.037 -0.038 0.000 0.620 237 A CB -0.864 18.135 19.000 -0.001 0.000 0.822 237 A HN 0.188 nan 8.150 nan 0.000 0.443 238 V N 0.150 120.073 119.914 0.016 0.000 2.332 238 V HA -0.276 3.846 4.120 0.003 0.000 0.248 238 V C 2.574 178.689 176.094 0.035 0.000 1.055 238 V CA 2.032 64.361 62.300 0.049 0.000 1.038 238 V CB -0.755 31.143 31.823 0.125 0.000 0.651 238 V HN 0.566 nan 8.190 nan 0.000 0.450 239 L N -0.307 120.930 121.223 0.024 0.000 2.027 239 L HA -0.195 4.146 4.340 0.003 0.000 0.206 239 L C 2.585 179.449 176.870 -0.010 0.000 1.074 239 L CA 1.967 56.816 54.840 0.016 0.000 0.745 239 L CB -0.654 41.414 42.059 0.015 0.000 0.898 239 L HN 0.306 nan 8.230 nan 0.000 0.433 240 K N 0.735 121.109 120.400 -0.042 0.000 2.063 240 K HA -0.203 4.118 4.320 0.003 0.000 0.208 240 K C 2.120 178.667 176.600 -0.089 0.000 1.048 240 K CA 1.475 57.716 56.287 -0.078 0.000 0.928 240 K CB -0.106 32.311 32.500 -0.139 0.000 0.713 240 K HN 0.229 nan 8.250 nan 0.000 0.442 241 L N 0.738 121.901 121.223 -0.100 0.000 2.093 241 L HA -0.156 4.185 4.340 0.003 0.000 0.208 241 L C 2.358 179.222 176.870 -0.010 0.000 1.085 241 L CA 1.136 55.927 54.840 -0.081 0.000 0.755 241 L CB -0.537 41.473 42.059 -0.081 0.000 0.904 241 L HN 0.359 nan 8.230 nan 0.000 0.435 242 N N 0.525 119.237 118.700 0.018 0.000 2.106 242 N HA -0.217 4.525 4.740 0.003 0.000 0.188 242 N C 1.739 177.263 175.510 0.023 0.000 1.029 242 N CA 1.478 54.554 53.050 0.043 0.000 0.848 242 N CB 0.048 38.569 38.487 0.057 0.000 1.007 242 N HN 0.223 nan 8.380 nan 0.000 0.423 243 E N -0.458 119.746 120.200 0.007 0.000 2.153 243 E HA -0.140 4.211 4.350 0.003 0.000 0.194 243 E C 1.435 178.037 176.600 0.002 0.000 0.988 243 E CA 0.851 57.253 56.400 0.003 0.000 0.811 243 E CB 0.010 29.708 29.700 -0.003 0.000 0.746 243 E HN 0.592 nan 8.360 nan 0.000 0.466 244 Q N -1.052 118.745 119.800 -0.005 0.000 2.403 244 Q HA 0.077 4.419 4.340 0.003 0.000 0.203 244 Q C 1.151 177.159 176.000 0.014 0.000 0.932 244 Q CA 0.516 56.320 55.803 0.001 0.000 0.945 244 Q CB 0.962 29.695 28.738 -0.008 0.000 1.045 244 Q HN 0.391 nan 8.270 nan 0.000 0.511 245 G N 1.400 110.212 108.800 0.021 0.000 2.199 245 G HA2 -0.344 3.618 3.960 0.003 0.000 0.254 245 G HA3 -0.344 3.618 3.960 0.003 0.000 0.254 245 G C 0.669 175.595 174.900 0.043 0.000 0.982 245 G CA 0.451 45.571 45.100 0.034 0.000 0.632 245 G HN 0.395 nan 8.290 nan 0.000 0.529 246 L N 0.600 121.843 121.223 0.033 0.000 2.079 246 L HA 0.090 4.432 4.340 0.003 0.000 0.210 246 L C 2.751 179.650 176.870 0.049 0.000 1.081 246 L CA 2.461 57.321 54.840 0.033 0.000 0.752 246 L CB -0.213 41.855 42.059 0.014 0.000 0.896 246 L HN 0.434 nan 8.230 nan 0.000 0.433 247 L N -0.996 120.270 121.223 0.072 0.000 2.201 247 L HA -0.171 4.171 4.340 0.003 0.000 0.212 247 L C 2.049 179.031 176.870 0.186 0.000 1.105 247 L CA 0.927 55.852 54.840 0.141 0.000 0.775 247 L CB -0.775 41.404 42.059 0.199 0.000 0.913 247 L HN 0.329 nan 8.230 nan 0.000 0.440 248 D N 0.100 120.577 120.400 0.129 0.000 2.137 248 D HA -0.140 4.501 4.640 0.003 0.000 0.202 248 D C 2.068 178.451 176.300 0.138 0.000 0.970 248 D CA 0.826 54.902 54.000 0.126 0.000 0.837 248 D CB 0.204 41.055 40.800 0.084 0.000 0.981 248 D HN 0.213 nan 8.370 nan 0.000 0.475 249 K N 0.540 121.004 120.400 0.107 0.000 1.987 249 K HA -0.190 4.132 4.320 0.003 0.000 0.216 249 K C 2.104 178.785 176.600 0.136 0.000 1.051 249 K CA 0.962 57.306 56.287 0.096 0.000 0.942 249 K CB -0.151 32.385 32.500 0.060 0.000 0.722 249 K HN -0.087 nan 8.250 nan 0.000 0.444 250 L N 1.710 123.019 121.223 0.144 0.000 2.034 250 L HA -0.261 4.080 4.340 0.003 0.000 0.217 250 L C 2.416 179.607 176.870 0.536 0.000 1.077 250 L CA 1.984 56.967 54.840 0.239 0.000 0.769 250 L CB -0.936 41.089 42.059 -0.057 0.000 0.890 250 L HN 0.288 nan 8.230 nan 0.000 0.435 251 K N -0.999 119.720 120.400 0.532 0.000 2.097 251 K HA -0.143 4.179 4.320 0.003 0.000 0.205 251 K C 1.911 178.778 176.600 0.446 0.000 1.050 251 K CA 1.201 57.797 56.287 0.515 0.000 0.938 251 K CB 0.050 32.627 32.500 0.128 0.000 0.718 251 K HN 0.332 nan 8.250 nan 0.000 0.442 252 N N 1.037 119.930 118.700 0.321 0.000 2.171 252 N HA -0.158 4.584 4.740 0.003 0.000 0.184 252 N C 1.502 177.136 175.510 0.207 0.000 1.021 252 N CA 1.011 54.240 53.050 0.298 0.000 0.854 252 N CB -0.174 38.450 38.487 0.229 0.000 0.994 252 N HN 0.252 nan 8.380 nan 0.000 0.426 253 K N 0.180 120.646 120.400 0.111 0.000 2.034 253 K HA -0.179 4.143 4.320 0.003 0.000 0.214 253 K C 1.641 178.126 176.600 -0.192 0.000 1.051 253 K CA 1.681 57.893 56.287 -0.125 0.000 0.931 253 K CB -0.229 32.104 32.500 -0.279 0.000 0.715 253 K HN 0.202 nan 8.250 nan 0.000 0.446 254 W N -1.109 120.317 121.300 0.209 0.000 2.658 254 W HA 0.024 4.673 4.660 -0.017 0.000 0.263 254 W C 2.011 178.505 176.519 -0.042 0.000 1.274 254 W CA -0.487 56.905 57.345 0.078 0.000 1.343 254 W CB 0.081 29.568 29.460 0.045 0.000 1.106 254 W HN 0.246 nan 8.180 nan 0.000 0.615 255 W N -2.089 119.226 121.300 0.025 0.000 2.846 255 W HA -0.021 4.637 4.660 -0.004 0.000 0.273 255 W C 1.527 177.771 176.519 -0.459 0.000 1.081 255 W CA 0.898 58.051 57.345 -0.320 0.000 1.692 255 W CB -0.826 28.155 29.460 -0.798 0.000 1.106 255 W HN -0.136 nan 8.180 nan 0.000 0.577 256 Y N 0.217 120.729 120.300 0.352 0.000 2.500 256 Y HA 0.028 4.580 4.550 0.004 0.000 0.284 256 Y C 1.814 177.782 175.900 0.114 0.000 1.118 256 Y CA 0.289 58.509 58.100 0.199 0.000 1.241 256 Y CB -1.061 37.500 38.460 0.169 0.000 1.171 256 Y HN -0.220 nan 8.280 nan 0.000 0.540 257 D N 0.528 121.040 120.400 0.186 0.000 2.354 257 D HA -0.110 4.532 4.640 0.003 0.000 0.216 257 D C 1.343 177.668 176.300 0.042 0.000 0.970 257 D CA 1.135 55.184 54.000 0.082 0.000 0.905 257 D CB -0.083 40.725 40.800 0.014 0.000 0.903 257 D HN 0.310 nan 8.370 nan 0.000 0.508 258 K N 0.096 120.530 120.400 0.057 0.000 2.374 258 K HA 0.157 4.478 4.320 0.003 0.000 0.196 258 K C 1.033 177.650 176.600 0.028 0.000 1.023 258 K CA -0.174 56.133 56.287 0.035 0.000 1.103 258 K CB 0.768 33.309 32.500 0.068 0.000 0.848 258 K HN 0.009 nan 8.250 nan 0.000 0.528 259 G N 1.474 110.312 108.800 0.065 0.000 2.368 259 G HA2 -0.143 3.819 3.960 0.003 0.000 0.233 259 G HA3 -0.143 3.819 3.960 0.003 0.000 0.233 259 G C 0.026 174.939 174.900 0.021 0.000 1.267 259 G CA 0.117 45.252 45.100 0.057 0.000 0.873 259 G HN 0.303 nan 8.290 nan 0.000 0.539 260 E N 0.030 120.230 120.200 0.000 0.000 2.753 260 E HA 0.154 4.506 4.350 0.003 0.000 0.218 260 E C -0.175 176.425 176.600 0.000 0.000 0.956 260 E CA -0.358 56.039 56.400 -0.004 0.000 1.244 260 E CB 0.690 30.376 29.700 -0.023 0.000 1.114 260 E HN 0.453 nan 8.360 nan 0.000 0.530 261 c N 0.000 118.606 118.600 0.010 0.000 2.653 261 c HA 0.000 4.572 4.570 0.003 0.000 0.325 261 c CA 0.000 56.338 56.329 0.014 0.000 1.963 261 c CB 0.000 42.518 42.510 0.013 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568