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 1ee3_1_P DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAEHP QLVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTEDY GQDPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPDGFAFTH SQNRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKDHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.633 177.584 0.082 0.000 1.274 1 A CA 0.000 52.091 52.037 0.090 0.000 0.836 1 A CB 0.000 19.022 19.000 0.036 0.000 0.831 2 R N 0.034 120.570 120.500 0.059 0.000 2.280 2 R HA 0.322 4.637 4.340 -0.042 0.000 0.195 2 R C 0.403 176.722 176.300 0.032 0.000 0.935 2 R CA 1.089 57.211 56.100 0.036 0.000 1.033 2 R CB 0.587 30.901 30.300 0.024 0.000 0.964 2 R HN 0.468 nan 8.270 nan 0.000 0.489 3 S N -0.994 114.742 115.700 0.059 0.000 2.556 3 S HA 0.093 4.538 4.470 -0.042 0.000 0.271 3 S C 0.730 175.395 174.600 0.109 0.000 1.135 3 S CA -0.633 57.598 58.200 0.051 0.000 0.858 3 S CB 1.763 64.991 63.200 0.048 0.000 1.114 3 S HN 0.191 nan 8.310 nan 0.000 0.468 4 T N 1.114 115.720 114.554 0.086 0.000 3.098 4 T HA 0.031 4.356 4.350 -0.042 0.000 0.266 4 T C 0.994 175.884 174.700 0.317 0.000 1.145 4 T CA 0.871 63.087 62.100 0.192 0.000 1.092 4 T CB -0.480 68.451 68.868 0.105 0.000 0.908 4 T HN 0.517 nan 8.240 nan 0.000 0.526 5 N N 1.541 120.368 118.700 0.211 0.000 2.424 5 N HA 0.013 4.728 4.740 -0.042 0.000 0.178 5 N C 1.774 177.410 175.510 0.209 0.000 1.060 5 N CA 1.439 54.617 53.050 0.212 0.000 0.901 5 N CB 0.125 38.687 38.487 0.124 0.000 0.979 5 N HN 0.797 nan 8.380 nan 0.000 0.451 6 T N -3.096 111.567 114.554 0.181 0.000 3.054 6 T HA 0.175 4.500 4.350 -0.042 0.000 0.255 6 T C 0.414 175.185 174.700 0.119 0.000 1.035 6 T CA -0.545 61.633 62.100 0.131 0.000 0.941 6 T CB -0.437 68.481 68.868 0.083 0.000 1.026 6 T HN -0.018 nan 8.240 nan 0.000 0.533 7 F N 3.713 123.638 119.950 -0.041 0.000 2.538 7 F HA 0.390 4.893 4.527 -0.040 0.000 0.371 7 F C 0.400 176.010 175.800 -0.318 0.000 1.087 7 F CA -0.974 56.884 58.000 -0.236 0.000 1.250 7 F CB 0.434 39.209 39.000 -0.376 0.000 1.110 7 F HN -0.006 nan 8.300 nan 0.000 0.570 8 N N 5.727 124.057 118.700 -0.617 0.000 2.415 8 N HA 0.000 4.715 4.740 -0.042 0.000 0.250 8 N C 0.003 175.354 175.510 -0.264 0.000 1.127 8 N CA 0.122 52.993 53.050 -0.298 0.000 0.945 8 N CB -0.050 38.309 38.487 -0.214 0.000 1.196 8 N HN 0.614 nan 8.380 nan 0.000 0.499 9 Y N 1.385 121.784 120.300 0.164 0.000 2.561 9 Y HA 0.123 4.649 4.550 -0.039 0.000 0.291 9 Y C 1.773 177.717 175.900 0.074 0.000 1.141 9 Y CA 0.421 58.673 58.100 0.254 0.000 1.303 9 Y CB 0.243 38.916 38.460 0.355 0.000 1.015 9 Y HN 0.640 nan 8.280 nan 0.000 0.547 10 A N -0.639 122.235 122.820 0.091 0.000 2.532 10 A HA 0.348 4.643 4.320 -0.042 0.000 0.273 10 A C 0.601 178.070 177.584 -0.193 0.000 1.342 10 A CA 0.388 52.397 52.037 -0.047 0.000 0.929 10 A CB -0.231 18.759 19.000 -0.016 0.000 1.051 10 A HN 0.155 nan 8.150 nan 0.000 0.521 11 T N -1.780 112.602 114.554 -0.287 0.000 2.821 11 T HA 0.533 4.857 4.350 -0.042 0.000 0.306 11 T C -1.617 172.740 174.700 -0.572 0.000 1.313 11 T CA -0.416 61.428 62.100 -0.426 0.000 1.012 11 T CB 0.630 69.277 68.868 -0.367 0.000 1.298 11 T HN 0.124 nan 8.240 nan 0.000 0.502 12 Y N 2.751 122.916 120.300 -0.226 0.000 2.309 12 Y HA 0.465 4.990 4.550 -0.042 0.000 0.327 12 Y C 1.302 176.949 175.900 -0.423 0.000 1.172 12 Y CA -0.214 57.780 58.100 -0.177 0.000 1.280 12 Y CB 0.629 39.127 38.460 0.064 0.000 1.234 12 Y HN 0.498 nan 8.280 nan 0.000 0.512 13 H N -0.260 118.862 119.070 0.087 0.000 2.737 13 H HA 0.383 4.914 4.556 -0.042 0.000 0.358 13 H C -0.149 175.120 175.328 -0.097 0.000 1.187 13 H CA -0.638 55.402 56.048 -0.013 0.000 1.221 13 H CB 1.900 31.672 29.762 0.016 0.000 1.799 13 H HN 0.647 nan 8.280 nan 0.000 0.568 14 T N -1.432 113.044 114.554 -0.129 0.000 2.824 14 T HA 0.133 4.458 4.350 -0.042 0.000 0.277 14 T C 1.414 176.052 174.700 -0.103 0.000 0.975 14 T CA -0.763 61.008 62.100 -0.548 0.000 0.966 14 T CB 1.010 69.575 68.868 -0.506 0.000 1.054 14 T HN 0.324 nan 8.240 nan 0.000 0.533 15 L N 0.610 121.749 121.223 -0.138 0.000 2.042 15 L HA -0.048 4.267 4.340 -0.042 0.000 0.210 15 L C 2.071 178.819 176.870 -0.204 0.000 1.076 15 L CA 2.008 56.816 54.840 -0.054 0.000 0.749 15 L CB -0.993 40.984 42.059 -0.136 0.000 0.893 15 L HN 0.708 nan 8.230 nan 0.000 0.432 16 D N -0.390 119.929 120.400 -0.134 0.000 2.117 16 D HA -0.198 4.417 4.640 -0.042 0.000 0.197 16 D C 2.045 178.391 176.300 0.076 0.000 0.987 16 D CA 1.559 55.545 54.000 -0.022 0.000 0.829 16 D CB -0.050 40.743 40.800 -0.013 0.000 0.961 16 D HN 0.565 nan 8.370 nan 0.000 0.460 17 E N 0.271 120.512 120.200 0.067 0.000 2.106 17 E HA -0.081 4.244 4.350 -0.042 0.000 0.192 17 E C 2.364 179.089 176.600 0.209 0.000 0.984 17 E CA 0.413 56.890 56.400 0.128 0.000 0.806 17 E CB 0.039 29.802 29.700 0.105 0.000 0.750 17 E HN 0.324 nan 8.360 nan 0.000 0.458 18 I N 0.275 120.965 120.570 0.199 0.000 2.353 18 I HA -0.233 3.912 4.170 -0.042 0.000 0.248 18 I C 1.997 178.351 176.117 0.396 0.000 1.119 18 I CA 0.835 62.277 61.300 0.237 0.000 1.417 18 I CB -0.161 37.953 38.000 0.189 0.000 1.078 18 I HN 0.102 nan 8.210 nan 0.000 0.421 19 Y N 1.114 121.502 120.300 0.146 0.000 2.242 19 Y HA -0.202 4.323 4.550 -0.042 0.000 0.291 19 Y C 2.346 178.276 175.900 0.051 0.000 1.137 19 Y CA 0.695 58.870 58.100 0.126 0.000 1.181 19 Y CB -0.818 37.751 38.460 0.182 0.000 0.989 19 Y HN 0.216 nan 8.280 nan 0.000 0.527 20 D N -0.739 119.801 120.400 0.234 0.000 2.144 20 D HA -0.180 4.435 4.640 -0.042 0.000 0.200 20 D C 2.117 178.448 176.300 0.051 0.000 0.978 20 D CA 0.849 54.916 54.000 0.113 0.000 0.833 20 D CB -0.744 40.125 40.800 0.116 0.000 0.961 20 D HN 0.288 nan 8.370 nan 0.000 0.470 21 F N 1.274 121.191 119.950 -0.054 0.000 2.120 21 F HA -0.224 4.277 4.527 -0.045 0.000 0.300 21 F C 2.254 177.944 175.800 -0.183 0.000 1.095 21 F CA 1.418 59.291 58.000 -0.213 0.000 1.249 21 F CB -0.287 38.430 39.000 -0.472 0.000 0.995 21 F HN -0.144 nan 8.300 nan 0.000 0.480 22 M N 0.102 119.592 119.600 -0.183 0.000 2.080 22 M HA -0.243 4.212 4.480 -0.042 0.000 0.260 22 M C 1.773 177.854 176.300 -0.365 0.000 1.068 22 M CA 1.996 57.112 55.300 -0.306 0.000 1.109 22 M CB -0.680 31.795 32.600 -0.209 0.000 1.342 22 M HN 0.083 nan 8.290 nan 0.000 0.405 23 D N 0.456 120.691 120.400 -0.275 0.000 2.178 23 D HA -0.069 4.546 4.640 -0.042 0.000 0.202 23 D C 2.085 178.245 176.300 -0.232 0.000 0.974 23 D CA 1.113 54.972 54.000 -0.236 0.000 0.841 23 D CB -0.225 40.477 40.800 -0.163 0.000 0.953 23 D HN 0.359 nan 8.370 nan 0.000 0.478 24 L N 0.068 121.131 121.223 -0.267 0.000 2.027 24 L HA -0.140 4.175 4.340 -0.042 0.000 0.206 24 L C 2.410 179.103 176.870 -0.294 0.000 1.074 24 L CA 0.426 55.118 54.840 -0.247 0.000 0.745 24 L CB -0.297 41.622 42.059 -0.232 0.000 0.898 24 L HN 0.053 nan 8.230 nan 0.000 0.433 25 L N -0.574 120.367 121.223 -0.471 0.000 2.042 25 L HA -0.179 4.136 4.340 -0.042 0.000 0.210 25 L C 2.342 179.098 176.870 -0.191 0.000 1.076 25 L CA 1.582 56.204 54.840 -0.364 0.000 0.749 25 L CB -0.289 41.426 42.059 -0.574 0.000 0.893 25 L HN -0.068 nan 8.230 nan 0.000 0.432 26 V N -0.349 119.420 119.914 -0.242 0.000 2.358 26 V HA -0.247 3.848 4.120 -0.042 0.000 0.246 26 V C 2.721 178.725 176.094 -0.150 0.000 1.047 26 V CA 1.511 63.696 62.300 -0.191 0.000 1.035 26 V CB -1.185 30.508 31.823 -0.218 0.000 0.658 26 V HN 0.581 nan 8.190 nan 0.000 0.452 27 A N -0.461 122.264 122.820 -0.159 0.000 1.972 27 A HA -0.230 4.065 4.320 -0.042 0.000 0.219 27 A C 2.149 179.638 177.584 -0.158 0.000 1.169 27 A CA 1.842 53.796 52.037 -0.137 0.000 0.635 27 A CB -0.389 18.536 19.000 -0.125 0.000 0.810 27 A HN 0.631 nan 8.150 nan 0.000 0.446 28 E N -1.357 118.724 120.200 -0.198 0.000 2.230 28 E HA -0.038 4.287 4.350 -0.042 0.000 0.192 28 E C 0.018 176.259 176.600 -0.599 0.000 0.987 28 E CA 0.603 56.797 56.400 -0.345 0.000 0.841 28 E CB 0.064 29.566 29.700 -0.331 0.000 0.783 28 E HN 0.689 nan 8.360 nan 0.000 0.481 29 H N -0.558 118.458 119.070 -0.089 0.000 2.716 29 H HA 0.122 4.655 4.556 -0.038 0.000 0.230 29 H C -1.909 173.365 175.328 -0.091 0.000 1.401 29 H CA -1.296 54.712 56.048 -0.067 0.000 1.168 29 H CB 0.738 30.474 29.762 -0.044 0.000 1.935 29 H HN 0.131 nan 8.280 nan 0.000 0.538 30 P HA -0.183 nan 4.420 nan 0.000 0.217 30 P C 1.078 178.349 177.300 -0.049 0.000 1.148 30 P CA 1.178 64.241 63.100 -0.061 0.000 0.828 30 P CB 0.572 32.231 31.700 -0.068 0.000 0.783 31 Q N -1.550 118.237 119.800 -0.022 0.000 2.444 31 Q HA 0.087 4.402 4.340 -0.042 0.000 0.206 31 Q C 1.683 177.656 176.000 -0.046 0.000 0.948 31 Q CA 0.473 56.260 55.803 -0.025 0.000 0.946 31 Q CB -0.357 28.381 28.738 -0.001 0.000 1.027 31 Q HN 0.250 nan 8.270 nan 0.000 0.513 32 L N -2.200 118.997 121.223 -0.044 0.000 2.758 32 L HA 0.296 4.611 4.340 -0.042 0.000 0.234 32 L C -0.420 176.359 176.870 -0.152 0.000 1.049 32 L CA 0.357 55.146 54.840 -0.085 0.000 0.908 32 L CB 1.091 43.129 42.059 -0.035 0.000 1.362 32 L HN -0.188 nan 8.230 nan 0.000 0.499 33 V N 0.663 120.464 119.914 -0.188 0.000 2.628 33 V HA 0.788 4.883 4.120 -0.042 0.000 0.306 33 V C -0.393 175.514 176.094 -0.310 0.000 1.045 33 V CA -0.104 61.952 62.300 -0.406 0.000 0.905 33 V CB 1.382 32.924 31.823 -0.467 0.000 0.997 33 V HN 0.346 nan 8.190 nan 0.000 0.436 34 S N 2.437 117.926 115.700 -0.352 0.000 2.564 34 S HA 0.693 5.138 4.470 -0.042 0.000 0.274 34 S C -1.096 173.360 174.600 -0.239 0.000 1.124 34 S CA -0.963 57.098 58.200 -0.232 0.000 0.869 34 S CB 2.168 65.281 63.200 -0.146 0.000 1.105 34 S HN 0.748 nan 8.310 nan 0.000 0.472 35 K N 2.126 122.406 120.400 -0.199 0.000 2.235 35 K HA 0.623 4.918 4.320 -0.042 0.000 0.266 35 K C -1.354 175.196 176.600 -0.083 0.000 0.980 35 K CA -0.740 55.426 56.287 -0.201 0.000 0.849 35 K CB 0.587 32.880 32.500 -0.344 0.000 1.098 35 K HN 0.741 nan 8.250 nan 0.000 0.445 36 L N 3.336 124.563 121.223 0.008 0.000 2.346 36 L HA 0.412 4.727 4.340 -0.042 0.000 0.274 36 L C -0.400 176.572 176.870 0.171 0.000 1.007 36 L CA -0.967 53.932 54.840 0.097 0.000 0.818 36 L CB 1.944 44.086 42.059 0.139 0.000 1.284 36 L HN 0.634 nan 8.230 nan 0.000 0.424 37 Q N 2.871 122.777 119.800 0.177 0.000 2.372 37 Q HA 0.343 4.658 4.340 -0.042 0.000 0.259 37 Q C 0.390 176.430 176.000 0.065 0.000 0.993 37 Q CA -0.385 55.505 55.803 0.144 0.000 0.854 37 Q CB 1.433 30.246 28.738 0.126 0.000 1.231 37 Q HN 0.797 nan 8.270 nan 0.000 0.462 38 I N 0.320 120.900 120.570 0.017 0.000 3.883 38 I HA 0.534 4.679 4.170 -0.042 0.000 0.326 38 I C 0.574 176.714 176.117 0.037 0.000 1.283 38 I CA 0.088 61.403 61.300 0.025 0.000 1.161 38 I CB 0.454 38.413 38.000 -0.067 0.000 1.012 38 I HN 0.558 nan 8.210 nan 0.000 0.421 39 G N 1.005 109.806 108.800 0.001 0.000 2.323 39 G HA2 0.452 4.387 3.960 -0.042 0.000 0.291 39 G HA3 0.452 4.387 3.960 -0.042 0.000 0.291 39 G C -1.598 173.279 174.900 -0.039 0.000 1.278 39 G CA -1.114 43.983 45.100 -0.004 0.000 0.860 39 G HN 0.150 nan 8.290 nan 0.000 0.504 40 R N -0.137 120.350 120.500 -0.022 0.000 2.686 40 R HA 0.674 4.989 4.340 -0.042 0.000 0.283 40 R C 0.467 176.771 176.300 0.007 0.000 0.978 40 R CA -0.349 55.735 56.100 -0.027 0.000 0.897 40 R CB 2.103 32.386 30.300 -0.028 0.000 1.192 40 R HN 0.879 nan 8.270 nan 0.000 0.457 41 S N 0.813 116.530 115.700 0.029 0.000 2.617 41 S HA -0.018 4.427 4.470 -0.042 0.000 0.259 41 S C 1.033 175.684 174.600 0.086 0.000 1.301 41 S CA -0.416 57.832 58.200 0.080 0.000 0.984 41 S CB 0.326 63.592 63.200 0.110 0.000 0.954 41 S HN 0.709 nan 8.310 nan 0.000 0.572 42 Y N 1.110 121.422 120.300 0.019 0.000 2.165 42 Y HA -0.107 4.418 4.550 -0.042 0.000 0.286 42 Y C 1.972 177.879 175.900 0.012 0.000 1.155 42 Y CA 2.186 60.293 58.100 0.012 0.000 1.164 42 Y CB -0.308 38.160 38.460 0.013 0.000 0.978 42 Y HN 0.796 nan 8.280 nan 0.000 0.513 43 E N -0.732 119.512 120.200 0.073 0.000 2.368 43 E HA 0.187 4.512 4.350 -0.042 0.000 0.188 43 E C 1.228 177.817 176.600 -0.018 0.000 1.061 43 E CA 0.408 56.809 56.400 0.002 0.000 0.933 43 E CB -0.208 29.541 29.700 0.082 0.000 1.091 43 E HN 0.624 nan 8.360 nan 0.000 0.458 44 G N 2.275 111.054 108.800 -0.034 0.000 2.162 44 G HA2 -0.346 3.589 3.960 -0.042 0.000 0.260 44 G HA3 -0.346 3.589 3.960 -0.042 0.000 0.260 44 G C 0.219 175.122 174.900 0.005 0.000 0.976 44 G CA -0.075 45.010 45.100 -0.025 0.000 0.655 44 G HN 0.227 nan 8.290 nan 0.000 0.533 45 R N 1.267 121.788 120.500 0.034 0.000 2.490 45 R HA 0.378 4.693 4.340 -0.042 0.000 0.280 45 R C -2.119 174.184 176.300 0.005 0.000 1.077 45 R CA -1.314 54.823 56.100 0.061 0.000 1.065 45 R CB 0.695 31.061 30.300 0.110 0.000 1.003 45 R HN 0.194 nan 8.270 nan 0.000 0.470 46 P HA 0.062 nan 4.420 nan 0.000 0.271 46 P C -0.477 176.559 177.300 -0.440 0.000 1.216 46 P CA 0.233 63.116 63.100 -0.361 0.000 0.776 46 P CB 0.709 32.002 31.700 -0.678 0.000 0.881 47 I N 3.787 124.141 120.570 -0.361 0.000 2.307 47 I HA 0.228 4.373 4.170 -0.042 0.000 0.289 47 I C -0.101 175.883 176.117 -0.223 0.000 1.021 47 I CA -0.705 60.486 61.300 -0.181 0.000 1.224 47 I CB 0.243 38.225 38.000 -0.030 0.000 1.376 47 I HN 0.250 nan 8.210 nan 0.000 0.470 48 Y N 5.267 125.527 120.300 -0.066 0.000 2.420 48 Y HA 0.629 5.154 4.550 -0.043 0.000 0.334 48 Y C 0.118 175.984 175.900 -0.057 0.000 1.094 48 Y CA -1.018 57.010 58.100 -0.119 0.000 1.126 48 Y CB 1.702 39.996 38.460 -0.277 0.000 1.217 48 Y HN 0.134 nan 8.280 nan 0.000 0.462 49 V N 4.224 124.219 119.914 0.136 0.000 2.709 49 V HA 0.417 4.512 4.120 -0.042 0.000 0.308 49 V C -0.597 175.517 176.094 0.032 0.000 1.062 49 V CA -1.086 61.257 62.300 0.073 0.000 0.901 49 V CB 2.190 34.053 31.823 0.066 0.000 1.003 49 V HN 0.556 nan 8.190 nan 0.000 0.425 50 L N 4.077 125.306 121.223 0.011 0.000 2.295 50 L HA 0.579 4.894 4.340 -0.042 0.000 0.285 50 L C -0.003 176.743 176.870 -0.206 0.000 1.035 50 L CA -0.411 54.340 54.840 -0.147 0.000 0.806 50 L CB 1.473 43.444 42.059 -0.147 0.000 1.214 50 L HN 0.576 nan 8.230 nan 0.000 0.426 51 K N 3.593 123.752 120.400 -0.402 0.000 2.265 51 K HA 0.463 4.758 4.320 -0.042 0.000 0.267 51 K C -1.501 174.744 176.600 -0.592 0.000 0.994 51 K CA -0.486 55.482 56.287 -0.531 0.000 0.860 51 K CB 0.855 33.089 32.500 -0.444 0.000 1.099 51 K HN 0.244 nan 8.250 nan 0.000 0.448 52 F N 2.167 121.940 119.950 -0.295 0.000 2.411 52 F HA 0.375 4.880 4.527 -0.037 0.000 0.352 52 F C 0.393 176.033 175.800 -0.267 0.000 1.123 52 F CA -0.365 57.510 58.000 -0.210 0.000 1.044 52 F CB 1.998 40.918 39.000 -0.134 0.000 1.135 52 F HN 0.386 nan 8.300 nan 0.000 0.461 53 S N 0.639 116.266 115.700 -0.121 0.000 2.537 53 S HA 0.427 4.872 4.470 -0.042 0.000 0.271 53 S C 0.195 174.694 174.600 -0.169 0.000 1.148 53 S CA -0.283 57.831 58.200 -0.143 0.000 0.868 53 S CB 1.325 64.453 63.200 -0.121 0.000 1.115 53 S HN 0.711 nan 8.310 nan 0.000 0.461 54 T N 0.353 114.803 114.554 -0.174 0.000 3.054 54 T HA 0.631 4.956 4.350 -0.042 0.000 0.255 54 T C 1.040 175.692 174.700 -0.081 0.000 1.035 54 T CA 0.600 62.601 62.100 -0.166 0.000 0.941 54 T CB -0.060 68.691 68.868 -0.195 0.000 1.026 54 T HN 1.599 nan 8.240 nan 0.000 0.533 55 G N -0.352 108.410 108.800 -0.064 0.000 2.260 55 G HA2 0.473 4.408 3.960 -0.042 0.000 0.250 55 G HA3 0.473 4.408 3.960 -0.042 0.000 0.250 55 G C 0.055 174.944 174.900 -0.019 0.000 1.340 55 G CA -0.159 44.921 45.100 -0.034 0.000 1.056 55 G HN 1.559 nan 8.290 nan 0.000 0.471 56 G N -1.434 107.360 108.800 -0.011 0.000 2.782 56 G HA2 0.374 4.309 3.960 -0.042 0.000 0.228 56 G HA3 0.374 4.309 3.960 -0.042 0.000 0.228 56 G C 0.164 175.064 174.900 -0.000 0.000 1.372 56 G CA 0.928 46.025 45.100 -0.005 0.000 0.862 56 G HN 2.277 nan 8.290 nan 0.000 0.547 57 S N -0.268 115.430 115.700 -0.004 0.000 2.707 57 S HA 0.528 4.973 4.470 -0.042 0.000 0.312 57 S C 0.448 175.031 174.600 -0.028 0.000 1.116 57 S CA 0.766 58.959 58.200 -0.011 0.000 1.078 57 S CB 0.458 63.648 63.200 -0.017 0.000 0.997 57 S HN 2.067 nan 8.310 nan 0.000 0.477 58 N N 2.700 121.377 118.700 -0.037 0.000 2.714 58 N HA -0.166 4.549 4.740 -0.042 0.000 0.253 58 N C -0.254 175.235 175.510 -0.035 0.000 1.024 58 N CA 0.683 53.663 53.050 -0.116 0.000 0.726 58 N CB -0.919 37.434 38.487 -0.223 0.000 0.908 58 N HN 0.716 nan 8.380 nan 0.000 0.542 59 R N 0.153 120.676 120.500 0.038 0.000 2.738 59 R HA 0.184 4.499 4.340 -0.042 0.000 0.268 59 R C -2.045 174.307 176.300 0.086 0.000 1.062 59 R CA -1.073 55.056 56.100 0.048 0.000 1.158 59 R CB 0.139 30.465 30.300 0.042 0.000 1.046 59 R HN 0.144 nan 8.270 nan 0.000 0.493 60 P HA -0.030 nan 4.420 nan 0.000 0.265 60 P C -1.278 176.064 177.300 0.070 0.000 1.193 60 P CA 0.572 63.714 63.100 0.070 0.000 0.765 60 P CB 0.885 32.626 31.700 0.069 0.000 0.823 61 A N 3.395 126.209 122.820 -0.009 0.000 2.430 61 A HA 0.793 5.088 4.320 -0.042 0.000 0.300 61 A C -0.964 176.781 177.584 0.268 0.000 1.124 61 A CA -0.709 51.340 52.037 0.020 0.000 0.766 61 A CB 1.003 19.802 19.000 -0.335 0.000 1.328 61 A HN 0.433 nan 8.150 nan 0.000 0.424 62 I N 1.044 121.894 120.570 0.467 0.000 2.465 62 I HA 0.314 4.459 4.170 -0.042 0.000 0.291 62 I C -0.814 175.756 176.117 0.756 0.000 1.014 62 I CA -0.273 61.362 61.300 0.558 0.000 1.093 62 I CB 1.602 39.798 38.000 0.327 0.000 1.267 62 I HN 0.762 nan 8.210 nan 0.000 0.431 63 W N 8.453 130.054 121.300 0.502 0.000 2.478 63 W HA 0.693 5.325 4.660 -0.047 0.000 0.318 63 W C -1.843 174.720 176.519 0.073 0.000 1.062 63 W CA -0.712 56.764 57.345 0.219 0.000 1.210 63 W CB 1.341 30.622 29.460 -0.299 0.000 1.325 63 W HN 0.314 nan 8.180 nan 0.000 0.496 64 I N 5.834 125.983 120.570 -0.702 0.000 2.500 64 I HA 0.115 4.260 4.170 -0.042 0.000 0.286 64 I C -1.028 174.705 176.117 -0.639 0.000 1.063 64 I CA -0.554 60.507 61.300 -0.399 0.000 1.062 64 I CB 2.063 40.075 38.000 0.019 0.000 1.223 64 I HN 0.344 nan 8.210 nan 0.000 0.435 65 D N 6.646 126.842 120.400 -0.340 0.000 2.457 65 D HA 0.805 5.420 4.640 -0.042 0.000 0.240 65 D C -1.061 175.237 176.300 -0.004 0.000 1.041 65 D CA -0.477 53.445 54.000 -0.130 0.000 0.861 65 D CB 2.105 43.038 40.800 0.222 0.000 1.394 65 D HN 0.207 nan 8.370 nan 0.000 0.473 66 L N 0.272 121.485 121.223 -0.016 0.000 2.359 66 L HA 0.751 5.066 4.340 -0.042 0.000 0.256 66 L C 1.116 177.961 176.870 -0.042 0.000 1.026 66 L CA -0.635 54.184 54.840 -0.036 0.000 0.828 66 L CB 2.039 44.059 42.059 -0.065 0.000 1.406 66 L HN 0.821 nan 8.230 nan 0.000 0.413 67 G N 0.519 109.284 108.800 -0.058 0.000 2.179 67 G HA2 -0.307 3.628 3.960 -0.042 0.000 0.257 67 G HA3 -0.307 3.628 3.960 -0.042 0.000 0.257 67 G C 0.821 175.730 174.900 0.014 0.000 1.010 67 G CA 0.791 45.878 45.100 -0.022 0.000 0.736 67 G HN 0.736 nan 8.290 nan 0.000 0.513 68 I N -0.673 119.857 120.570 -0.066 0.000 2.454 68 I HA 0.013 4.158 4.170 -0.042 0.000 0.254 68 I C 1.082 177.221 176.117 0.036 0.000 1.156 68 I CA 0.885 62.178 61.300 -0.012 0.000 1.433 68 I CB 0.100 38.072 38.000 -0.045 0.000 1.082 68 I HN 0.445 nan 8.210 nan 0.000 0.432 69 H N -0.270 118.832 119.070 0.053 0.000 2.623 69 H HA 0.157 4.689 4.556 -0.041 0.000 0.299 69 H C 1.511 176.911 175.328 0.119 0.000 1.052 69 H CA -0.058 56.038 56.048 0.080 0.000 1.231 69 H CB 1.059 30.871 29.762 0.083 0.000 1.389 69 H HN 0.195 nan 8.280 nan 0.000 0.469 70 S N 3.457 119.349 115.700 0.319 0.000 2.392 70 S HA -0.328 4.117 4.470 -0.042 0.000 0.232 70 S C 1.952 176.836 174.600 0.474 0.000 1.041 70 S CA 1.487 59.942 58.200 0.425 0.000 1.026 70 S CB -0.177 63.335 63.200 0.520 0.000 0.845 70 S HN 0.759 nan 8.310 nan 0.000 0.465 71 R N 1.621 122.251 120.500 0.218 0.000 2.316 71 R HA 0.141 4.456 4.340 -0.042 0.000 0.202 71 R C 0.280 176.617 176.300 0.060 0.000 1.029 71 R CA 0.862 56.973 56.100 0.018 0.000 1.018 71 R CB -0.554 29.576 30.300 -0.284 0.000 0.888 71 R HN 0.427 nan 8.270 nan 0.000 0.471 72 E N 1.050 121.391 120.200 0.236 0.000 2.346 72 E HA -0.024 4.301 4.350 -0.042 0.000 0.317 72 E C -0.272 176.585 176.600 0.427 0.000 1.404 72 E CA -0.480 56.126 56.400 0.343 0.000 1.534 72 E CB -0.060 29.845 29.700 0.341 0.000 1.309 72 E HN 0.349 nan 8.360 nan 0.000 0.499 73 W N 0.450 121.822 121.300 0.121 0.000 2.321 73 W HA -0.205 4.430 4.660 -0.042 0.000 0.285 73 W C 1.783 178.442 176.519 0.234 0.000 1.213 73 W CA 0.324 57.734 57.345 0.108 0.000 1.205 73 W CB -0.503 28.808 29.460 -0.249 0.000 1.134 73 W HN 0.432 nan 8.180 nan 0.000 0.549 74 I N 1.057 121.902 120.570 0.459 0.000 2.567 74 I HA -0.244 3.901 4.170 -0.042 0.000 0.257 74 I C 2.470 178.716 176.117 0.215 0.000 1.184 74 I CA 2.278 63.810 61.300 0.388 0.000 1.451 74 I CB -0.817 37.362 38.000 0.298 0.000 1.089 74 I HN 0.021 nan 8.210 nan 0.000 0.441 75 T N -2.200 112.467 114.554 0.189 0.000 2.770 75 T HA -0.159 4.166 4.350 -0.042 0.000 0.263 75 T C 1.806 176.495 174.700 -0.017 0.000 1.039 75 T CA 1.209 63.346 62.100 0.061 0.000 1.142 75 T CB -0.532 68.377 68.868 0.068 0.000 0.868 75 T HN 0.345 nan 8.240 nan 0.000 0.435 76 Q N 1.558 121.359 119.800 0.002 0.000 2.167 76 Q HA 0.292 4.607 4.340 -0.042 0.000 0.202 76 Q C 2.635 178.615 176.000 -0.033 0.000 0.970 76 Q CA 1.536 57.279 55.803 -0.099 0.000 0.855 76 Q CB -0.717 27.838 28.738 -0.305 0.000 0.911 76 Q HN 0.736 nan 8.270 nan 0.000 0.438 77 A N -0.135 122.736 122.820 0.086 0.000 1.930 77 A HA -0.157 4.138 4.320 -0.042 0.000 0.217 77 A C 2.186 179.775 177.584 0.008 0.000 1.175 77 A CA 1.773 53.873 52.037 0.106 0.000 0.627 77 A CB -0.765 18.339 19.000 0.172 0.000 0.815 77 A HN 0.341 nan 8.150 nan 0.000 0.443 78 T N -0.369 114.128 114.554 -0.095 0.000 2.904 78 T HA 0.010 4.335 4.350 -0.042 0.000 0.267 78 T C 1.931 176.352 174.700 -0.464 0.000 1.059 78 T CA 1.215 63.132 62.100 -0.305 0.000 1.137 78 T CB -0.433 68.174 68.868 -0.435 0.000 0.879 78 T HN 0.572 nan 8.240 nan 0.000 0.467 79 G N 1.020 109.622 108.800 -0.329 0.000 2.422 79 G HA2 -0.156 3.779 3.960 -0.042 0.000 0.218 79 G HA3 -0.156 3.779 3.960 -0.042 0.000 0.218 79 G C 1.665 176.483 174.900 -0.138 0.000 1.146 79 G CA 0.760 45.712 45.100 -0.246 0.000 0.769 79 G HN 0.432 nan 8.290 nan 0.000 0.547 80 V N -0.648 119.181 119.914 -0.141 0.000 2.307 80 V HA -0.130 3.965 4.120 -0.042 0.000 0.245 80 V C 2.243 178.259 176.094 -0.130 0.000 1.045 80 V CA 1.724 63.850 62.300 -0.291 0.000 1.024 80 V CB -0.588 30.961 31.823 -0.457 0.000 0.651 80 V HN 0.611 nan 8.190 nan 0.000 0.449 81 W N -0.048 121.152 121.300 -0.168 0.000 2.358 81 W HA -0.178 4.454 4.660 -0.047 0.000 0.303 81 W C 2.248 178.598 176.519 -0.282 0.000 1.208 81 W CA 1.436 58.660 57.345 -0.202 0.000 1.274 81 W CB -0.307 29.063 29.460 -0.149 0.000 1.138 81 W HN 0.199 nan 8.180 nan 0.000 0.515 82 F N 0.656 120.434 119.950 -0.287 0.000 2.095 82 F HA -0.193 4.320 4.527 -0.024 0.000 0.298 82 F C 2.554 177.477 175.800 -1.462 0.000 1.104 82 F CA 1.578 59.049 58.000 -0.883 0.000 1.232 82 F CB -1.694 36.895 39.000 -0.684 0.000 0.987 82 F HN -0.016 nan 8.300 nan 0.000 0.475 83 A N -0.319 122.141 122.820 -0.601 0.000 1.917 83 A HA -0.284 4.011 4.320 -0.042 0.000 0.219 83 A C 2.238 179.650 177.584 -0.288 0.000 1.182 83 A CA 2.291 54.129 52.037 -0.332 0.000 0.633 83 A CB -0.707 18.451 19.000 0.263 0.000 0.819 83 A HN 0.259 nan 8.150 nan 0.000 0.448 84 K N 0.161 120.403 120.400 -0.264 0.000 2.025 84 K HA -0.125 4.170 4.320 -0.042 0.000 0.207 84 K C 1.966 178.202 176.600 -0.607 0.000 1.049 84 K CA 1.968 58.072 56.287 -0.305 0.000 0.933 84 K CB -0.294 31.996 32.500 -0.350 0.000 0.714 84 K HN 0.250 nan 8.250 nan 0.000 0.438 85 K N -0.037 119.765 120.400 -0.996 0.000 2.074 85 K HA -0.118 4.177 4.320 -0.042 0.000 0.209 85 K C 1.804 177.913 176.600 -0.820 0.000 1.048 85 K CA 1.647 57.252 56.287 -1.136 0.000 0.926 85 K CB -0.565 30.946 32.500 -1.648 0.000 0.713 85 K HN 0.130 nan 8.250 nan 0.000 0.444 86 F N 0.847 120.260 119.950 -0.895 0.000 2.126 86 F HA -0.159 4.357 4.527 -0.018 0.000 0.299 86 F C 2.491 178.121 175.800 -0.284 0.000 1.096 86 F CA 1.724 59.277 58.000 -0.745 0.000 1.255 86 F CB -1.738 36.745 39.000 -0.863 0.000 0.997 86 F HN 0.304 nan 8.300 nan 0.000 0.479 87 T N -2.751 111.730 114.554 -0.122 0.000 2.995 87 T HA -0.081 4.244 4.350 -0.042 0.000 0.269 87 T C 1.629 176.214 174.700 -0.191 0.000 1.091 87 T CA 1.218 63.178 62.100 -0.234 0.000 1.128 87 T CB -0.304 68.155 68.868 -0.681 0.000 0.891 87 T HN 0.344 nan 8.240 nan 0.000 0.492 88 E N 0.759 120.832 120.200 -0.212 0.000 2.122 88 E HA -0.019 4.306 4.350 -0.042 0.000 0.190 88 E C 1.478 178.031 176.600 -0.079 0.000 0.977 88 E CA 0.845 57.153 56.400 -0.153 0.000 0.820 88 E CB 0.067 29.620 29.700 -0.245 0.000 0.770 88 E HN 0.434 nan 8.360 nan 0.000 0.462 89 D N -0.453 119.890 120.400 -0.094 0.000 2.333 89 D HA -0.057 4.558 4.640 -0.042 0.000 0.208 89 D C -0.187 176.264 176.300 0.251 0.000 0.984 89 D CA 0.204 54.217 54.000 0.022 0.000 0.873 89 D CB 0.029 40.768 40.800 -0.102 0.000 0.935 89 D HN 0.067 nan 8.370 nan 0.000 0.521 90 Y N 0.775 121.217 120.300 0.237 0.000 2.569 90 Y HA 0.325 4.841 4.550 -0.058 0.000 0.332 90 Y C 1.510 177.471 175.900 0.102 0.000 1.120 90 Y CA 0.769 59.005 58.100 0.226 0.000 1.416 90 Y CB 0.332 38.888 38.460 0.160 0.000 1.210 90 Y HN 0.170 nan 8.280 nan 0.000 0.528 91 G N 4.374 112.821 108.800 -0.589 0.000 2.176 91 G HA2 -0.249 3.686 3.960 -0.042 0.000 0.253 91 G HA3 -0.249 3.686 3.960 -0.042 0.000 0.253 91 G C 0.759 175.559 174.900 -0.165 0.000 0.979 91 G CA 0.548 45.384 45.100 -0.441 0.000 0.641 91 G HN 0.552 nan 8.290 nan 0.000 0.530 92 Q N -0.376 119.381 119.800 -0.073 0.000 2.580 92 Q HA 0.181 4.496 4.340 -0.042 0.000 0.239 92 Q C 0.352 176.358 176.000 0.011 0.000 0.873 92 Q CA 0.735 56.526 55.803 -0.020 0.000 0.951 92 Q CB 0.386 29.125 28.738 0.001 0.000 1.172 92 Q HN 0.545 nan 8.270 nan 0.000 0.616 93 D N 2.106 122.544 120.400 0.065 0.000 2.317 93 D HA 0.156 4.771 4.640 -0.042 0.000 0.234 93 D C -1.856 174.494 176.300 0.083 0.000 1.112 93 D CA -1.980 52.079 54.000 0.099 0.000 0.840 93 D CB 1.885 42.796 40.800 0.184 0.000 1.078 93 D HN -0.191 nan 8.370 nan 0.000 0.486 94 P HA -0.199 nan 4.420 nan 0.000 0.216 94 P C 1.231 178.544 177.300 0.022 0.000 1.153 94 P CA 0.817 63.922 63.100 0.008 0.000 0.858 94 P CB 0.211 31.910 31.700 -0.002 0.000 0.789 95 S N -2.022 113.708 115.700 0.048 0.000 2.345 95 S HA -0.150 4.295 4.470 -0.042 0.000 0.220 95 S C 1.783 176.433 174.600 0.083 0.000 1.031 95 S CA 0.795 59.021 58.200 0.043 0.000 0.996 95 S CB -1.066 62.150 63.200 0.028 0.000 0.882 95 S HN -0.007 nan 8.310 nan 0.000 0.445 96 F N 2.368 122.335 119.950 0.030 0.000 2.171 96 F HA -0.035 4.471 4.527 -0.036 0.000 0.300 96 F C 2.341 178.198 175.800 0.095 0.000 1.090 96 F CA 1.901 59.949 58.000 0.080 0.000 1.293 96 F CB -0.977 38.140 39.000 0.195 0.000 1.013 96 F HN 0.190 nan 8.300 nan 0.000 0.486 97 T N 0.415 114.984 114.554 0.025 0.000 2.746 97 T HA -0.170 4.155 4.350 -0.042 0.000 0.267 97 T C 2.253 176.921 174.700 -0.053 0.000 1.039 97 T CA 1.388 63.457 62.100 -0.052 0.000 1.142 97 T CB -0.808 67.961 68.868 -0.166 0.000 0.866 97 T HN 0.346 nan 8.240 nan 0.000 0.444 98 A N 1.032 123.815 122.820 -0.062 0.000 1.933 98 A HA 0.000 4.295 4.320 -0.042 0.000 0.218 98 A C 2.287 179.815 177.584 -0.093 0.000 1.175 98 A CA 1.090 53.094 52.037 -0.055 0.000 0.628 98 A CB -0.733 18.242 19.000 -0.041 0.000 0.814 98 A HN 0.516 nan 8.150 nan 0.000 0.444 99 I N -0.548 119.926 120.570 -0.159 0.000 2.142 99 I HA -0.248 3.897 4.170 -0.042 0.000 0.240 99 I C 2.398 178.361 176.117 -0.257 0.000 1.078 99 I CA 1.216 62.397 61.300 -0.198 0.000 1.343 99 I CB -0.327 37.536 38.000 -0.229 0.000 1.046 99 I HN 0.278 nan 8.210 nan 0.000 0.405 100 L N 0.325 121.290 121.223 -0.430 0.000 2.191 100 L HA -0.219 4.096 4.340 -0.042 0.000 0.212 100 L C 1.717 178.477 176.870 -0.183 0.000 1.103 100 L CA 1.158 55.768 54.840 -0.383 0.000 0.769 100 L CB -0.515 41.205 42.059 -0.565 0.000 0.908 100 L HN 0.306 nan 8.230 nan 0.000 0.438 101 D N -1.131 119.233 120.400 -0.060 0.000 2.348 101 D HA -0.069 4.546 4.640 -0.042 0.000 0.216 101 D C 1.825 178.107 176.300 -0.031 0.000 0.970 101 D CA 0.767 54.767 54.000 -0.001 0.000 0.889 101 D CB 0.479 41.308 40.800 0.047 0.000 0.912 101 D HN 0.174 nan 8.370 nan 0.000 0.524 102 S N -1.247 114.422 115.700 -0.052 0.000 2.589 102 S HA 0.276 4.721 4.470 -0.042 0.000 0.235 102 S C 0.653 175.236 174.600 -0.028 0.000 1.051 102 S CA -0.217 57.963 58.200 -0.033 0.000 0.978 102 S CB 1.417 64.602 63.200 -0.025 0.000 0.929 102 S HN 0.056 nan 8.310 nan 0.000 0.523 103 M N 1.210 120.780 119.600 -0.051 0.000 2.593 103 M HA 0.478 4.933 4.480 -0.042 0.000 0.290 103 M C -1.807 174.472 176.300 -0.035 0.000 1.244 103 M CA -0.765 54.523 55.300 -0.019 0.000 0.857 103 M CB 1.870 34.468 32.600 -0.004 0.000 1.738 103 M HN -0.155 nan 8.290 nan 0.000 0.461 104 D N 1.476 121.897 120.400 0.034 0.000 2.217 104 D HA 0.669 5.284 4.640 -0.042 0.000 0.248 104 D C -0.951 175.398 176.300 0.082 0.000 1.008 104 D CA -0.115 53.895 54.000 0.016 0.000 0.914 104 D CB 1.791 42.642 40.800 0.085 0.000 1.182 104 D HN 0.389 nan 8.370 nan 0.000 0.451 105 I N 1.299 121.873 120.570 0.006 0.000 2.436 105 I HA 0.309 4.454 4.170 -0.042 0.000 0.289 105 I C -0.875 175.335 176.117 0.154 0.000 1.010 105 I CA -0.763 60.620 61.300 0.137 0.000 1.098 105 I CB 1.197 39.151 38.000 -0.076 0.000 1.266 105 I HN 0.053 nan 8.210 nan 0.000 0.434 106 F N 6.656 126.810 119.950 0.340 0.000 2.426 106 F HA 0.511 5.009 4.527 -0.048 0.000 0.348 106 F C -0.345 175.450 175.800 -0.008 0.000 1.124 106 F CA -0.700 57.470 58.000 0.284 0.000 1.008 106 F CB 1.637 40.962 39.000 0.541 0.000 1.139 106 F HN 0.218 nan 8.300 nan 0.000 0.452 107 L N 3.837 125.162 121.223 0.170 0.000 2.319 107 L HA 0.465 4.780 4.340 -0.042 0.000 0.281 107 L C -0.611 176.214 176.870 -0.075 0.000 1.005 107 L CA -0.289 54.576 54.840 0.042 0.000 0.828 107 L CB 1.513 43.780 42.059 0.347 0.000 1.227 107 L HN 0.638 nan 8.230 nan 0.000 0.415 108 E N 4.743 124.784 120.200 -0.266 0.000 2.063 108 E HA 0.260 4.585 4.350 -0.042 0.000 0.265 108 E C 0.488 177.066 176.600 -0.037 0.000 0.919 108 E CA -0.196 56.135 56.400 -0.115 0.000 0.756 108 E CB 0.778 30.420 29.700 -0.097 0.000 1.120 108 E HN 0.804 nan 8.360 nan 0.000 0.414 109 I N 3.041 123.623 120.570 0.020 0.000 2.353 109 I HA -0.092 4.053 4.170 -0.042 0.000 0.248 109 I C 0.410 176.505 176.117 -0.038 0.000 1.119 109 I CA 0.611 61.910 61.300 -0.003 0.000 1.417 109 I CB 0.372 38.389 38.000 0.028 0.000 1.078 109 I HN 0.300 nan 8.210 nan 0.000 0.421 110 V N 1.099 121.027 119.914 0.024 0.000 2.276 110 V HA 0.124 4.219 4.120 -0.042 0.000 0.268 110 V C 0.849 176.994 176.094 0.086 0.000 1.032 110 V CA -0.153 62.136 62.300 -0.017 0.000 0.810 110 V CB 0.648 32.468 31.823 -0.005 0.000 1.060 110 V HN 0.180 nan 8.190 nan 0.000 0.446 111 T N 1.458 116.062 114.554 0.083 0.000 2.951 111 T HA -0.067 4.258 4.350 -0.042 0.000 0.268 111 T C 1.099 175.891 174.700 0.155 0.000 1.073 111 T CA 1.350 63.538 62.100 0.147 0.000 1.134 111 T CB -0.149 68.824 68.868 0.175 0.000 0.884 111 T HN 0.516 nan 8.240 nan 0.000 0.479 112 N N 0.978 119.768 118.700 0.151 0.000 2.841 112 N HA 0.264 4.979 4.740 -0.042 0.000 0.257 112 N C -2.484 173.167 175.510 0.235 0.000 1.396 112 N CA -2.348 50.818 53.050 0.194 0.000 0.823 112 N CB 1.439 40.058 38.487 0.220 0.000 1.162 112 N HN -0.068 nan 8.380 nan 0.000 0.503 113 P HA -0.072 nan 4.420 nan 0.000 0.215 113 P C 0.549 178.005 177.300 0.260 0.000 1.157 113 P CA 1.127 64.371 63.100 0.240 0.000 0.868 113 P CB 0.468 32.292 31.700 0.206 0.000 0.788 114 D N -0.835 119.697 120.400 0.220 0.000 2.097 114 D HA -0.094 4.521 4.640 -0.042 0.000 0.195 114 D C 2.281 178.724 176.300 0.239 0.000 0.989 114 D CA 1.733 55.849 54.000 0.193 0.000 0.827 114 D CB -1.226 39.670 40.800 0.159 0.000 0.966 114 D HN 0.160 nan 8.370 nan 0.000 0.456 115 G N -0.044 108.946 108.800 0.316 0.000 2.408 115 G HA2 -0.259 3.676 3.960 -0.042 0.000 0.217 115 G HA3 -0.259 3.676 3.960 -0.042 0.000 0.217 115 G C 1.454 176.665 174.900 0.518 0.000 1.150 115 G CA 0.172 45.547 45.100 0.458 0.000 0.776 115 G HN 0.182 nan 8.290 nan 0.000 0.542 116 F N 2.521 122.650 119.950 0.298 0.000 2.102 116 F HA 0.057 4.561 4.527 -0.039 0.000 0.298 116 F C 2.782 178.774 175.800 0.320 0.000 1.105 116 F CA 1.056 59.232 58.000 0.293 0.000 1.239 116 F CB -0.509 38.602 39.000 0.185 0.000 0.991 116 F HN 0.225 nan 8.300 nan 0.000 0.474 117 A N -0.327 122.633 122.820 0.233 0.000 1.908 117 A HA -0.247 4.048 4.320 -0.042 0.000 0.218 117 A C 2.192 179.859 177.584 0.138 0.000 1.181 117 A CA 1.688 53.782 52.037 0.094 0.000 0.627 117 A CB -1.634 17.427 19.000 0.103 0.000 0.818 117 A HN 0.467 nan 8.150 nan 0.000 0.445 118 F N 1.799 121.763 119.950 0.024 0.000 2.171 118 F HA -0.166 4.336 4.527 -0.042 0.000 0.300 118 F C 2.774 178.584 175.800 0.017 0.000 1.090 118 F CA 2.209 60.181 58.000 -0.048 0.000 1.293 118 F CB -0.522 38.347 39.000 -0.217 0.000 1.013 118 F HN 0.367 nan 8.300 nan 0.000 0.486 119 T N -3.356 111.327 114.554 0.214 0.000 2.962 119 T HA -0.197 4.128 4.350 -0.042 0.000 0.270 119 T C 1.893 176.593 174.700 0.001 0.000 1.088 119 T CA 1.646 63.822 62.100 0.127 0.000 1.127 119 T CB -0.637 68.421 68.868 0.317 0.000 0.883 119 T HN 0.413 nan 8.240 nan 0.000 0.493 120 H N -0.093 118.980 119.070 0.004 0.000 2.486 120 H HA 0.281 4.812 4.556 -0.042 0.000 0.287 120 H C 2.594 177.865 175.328 -0.096 0.000 1.010 120 H CA 1.137 57.171 56.048 -0.024 0.000 1.324 120 H CB 0.187 29.832 29.762 -0.196 0.000 1.446 120 H HN 0.473 nan 8.280 nan 0.000 0.537 121 S N -0.412 115.260 115.700 -0.047 0.000 2.387 121 S HA -0.035 4.410 4.470 -0.042 0.000 0.221 121 S C 1.667 176.095 174.600 -0.285 0.000 1.041 121 S CA 0.838 58.951 58.200 -0.144 0.000 0.959 121 S CB 0.402 63.525 63.200 -0.129 0.000 0.843 121 S HN 0.322 nan 8.310 nan 0.000 0.488 122 Q N -0.389 119.071 119.800 -0.567 0.000 2.527 122 Q HA 0.349 4.664 4.340 -0.042 0.000 0.252 122 Q C -0.283 175.398 176.000 -0.531 0.000 0.827 122 Q CA 0.181 55.584 55.803 -0.666 0.000 0.979 122 Q CB 0.061 28.123 28.738 -1.128 0.000 1.248 122 Q HN 0.388 nan 8.270 nan 0.000 0.578 123 N N 0.884 119.239 118.700 -0.576 0.000 2.577 123 N HA 0.145 4.860 4.740 -0.042 0.000 0.275 123 N C 0.188 175.678 175.510 -0.033 0.000 1.091 123 N CA 0.026 52.982 53.050 -0.158 0.000 0.843 123 N CB 1.570 40.136 38.487 0.132 0.000 1.295 123 N HN -0.119 nan 8.380 nan 0.000 0.530 124 R N 3.225 123.658 120.500 -0.113 0.000 2.159 124 R HA 0.092 4.407 4.340 -0.042 0.000 0.237 124 R C 0.697 176.886 176.300 -0.185 0.000 1.131 124 R CA 1.585 57.555 56.100 -0.217 0.000 0.982 124 R CB -0.166 29.933 30.300 -0.334 0.000 0.868 124 R HN 0.675 nan 8.270 nan 0.000 0.453 125 L N -0.222 120.964 121.223 -0.061 0.000 2.700 125 L HA 0.188 4.503 4.340 -0.042 0.000 0.234 125 L C 0.321 177.185 176.870 -0.010 0.000 1.156 125 L CA -0.711 54.076 54.840 -0.089 0.000 0.946 125 L CB -0.162 41.855 42.059 -0.070 0.000 1.216 125 L HN 0.228 nan 8.230 nan 0.000 0.493 126 W N 3.143 124.448 121.300 0.007 0.000 2.210 126 W HA 0.022 4.657 4.660 -0.042 0.000 0.330 126 W C 0.976 177.518 176.519 0.038 0.000 1.334 126 W CA 0.255 57.655 57.345 0.092 0.000 1.227 126 W CB 0.753 30.414 29.460 0.335 0.000 1.178 126 W HN 0.318 nan 8.180 nan 0.000 0.560 127 R N 2.820 122.955 120.500 -0.608 0.000 2.412 127 R HA 0.196 4.511 4.340 -0.042 0.000 0.212 127 R C 0.217 176.377 176.300 -0.234 0.000 0.878 127 R CA -0.216 55.684 56.100 -0.332 0.000 1.022 127 R CB 0.219 30.252 30.300 -0.445 0.000 1.265 127 R HN 0.216 nan 8.270 nan 0.000 0.620 128 K N 1.733 121.765 120.400 -0.612 0.000 2.318 128 K HA 0.141 4.436 4.320 -0.042 0.000 0.243 128 K C 0.344 177.124 176.600 0.299 0.000 1.047 128 K CA 0.230 56.433 56.287 -0.141 0.000 0.937 128 K CB 0.651 33.007 32.500 -0.240 0.000 1.225 128 K HN 0.131 nan 8.250 nan 0.000 0.506 129 T N -1.136 113.575 114.554 0.261 0.000 2.793 129 T HA 0.218 4.543 4.350 -0.042 0.000 0.299 129 T C 0.771 175.632 174.700 0.269 0.000 1.038 129 T CA -0.539 61.708 62.100 0.246 0.000 0.948 129 T CB 0.516 69.450 68.868 0.110 0.000 1.231 129 T HN 0.339 nan 8.240 nan 0.000 0.538 130 R N 0.472 121.014 120.500 0.070 0.000 2.629 130 R HA 0.269 4.584 4.340 -0.042 0.000 0.386 130 R C 0.492 176.622 176.300 -0.283 0.000 1.071 130 R CA -0.244 55.800 56.100 -0.092 0.000 1.104 130 R CB -0.223 29.997 30.300 -0.133 0.000 1.370 130 R HN 0.847 nan 8.270 nan 0.000 0.574 131 S N 0.065 115.478 115.700 -0.479 0.000 2.572 131 S HA 0.350 4.795 4.470 -0.042 0.000 0.279 131 S C 0.774 175.025 174.600 -0.581 0.000 1.341 131 S CA -0.654 56.858 58.200 -1.148 0.000 1.043 131 S CB 1.506 64.240 63.200 -0.778 0.000 0.887 131 S HN 0.083 nan 8.310 nan 0.000 0.516 132 V N -0.569 119.029 119.914 -0.527 0.000 3.019 132 V HA 0.976 5.071 4.120 -0.042 0.000 0.317 132 V C -0.232 175.830 176.094 -0.053 0.000 1.094 132 V CA -0.659 61.553 62.300 -0.145 0.000 1.000 132 V CB 1.383 33.197 31.823 -0.014 0.000 1.060 132 V HN 1.171 nan 8.190 nan 0.000 0.443 133 T N -1.027 113.522 114.554 -0.010 0.000 2.900 133 T HA 0.457 4.782 4.350 -0.042 0.000 0.303 133 T C 0.685 175.397 174.700 0.020 0.000 1.142 133 T CA 0.036 62.148 62.100 0.021 0.000 1.007 133 T CB 1.383 70.268 68.868 0.028 0.000 1.156 133 T HN 1.121 nan 8.240 nan 0.000 0.490 134 S N 0.711 116.430 115.700 0.032 0.000 2.453 134 S HA -0.096 4.349 4.470 -0.042 0.000 0.231 134 S C 1.986 176.594 174.600 0.014 0.000 1.005 134 S CA 0.745 58.960 58.200 0.025 0.000 0.949 134 S CB -0.719 62.500 63.200 0.032 0.000 0.774 134 S HN 0.929 nan 8.310 nan 0.000 0.510 135 S N 0.364 116.072 115.700 0.013 0.000 2.555 135 S HA 0.237 4.682 4.470 -0.042 0.000 0.230 135 S C 0.600 175.186 174.600 -0.023 0.000 0.978 135 S CA 0.190 58.391 58.200 0.002 0.000 0.934 135 S CB -0.229 62.978 63.200 0.013 0.000 0.766 135 S HN 0.451 nan 8.310 nan 0.000 0.533 136 S N -0.921 114.760 115.700 -0.032 0.000 2.570 136 S HA 0.597 5.042 4.470 -0.042 0.000 0.270 136 S C -0.020 174.558 174.600 -0.036 0.000 1.149 136 S CA -0.847 57.322 58.200 -0.051 0.000 0.837 136 S CB 0.901 64.039 63.200 -0.104 0.000 1.124 136 S HN 0.240 nan 8.310 nan 0.000 0.465 137 L N 1.185 122.387 121.223 -0.034 0.000 2.529 137 L HA 0.284 4.599 4.340 -0.042 0.000 0.223 137 L C 0.378 177.237 176.870 -0.018 0.000 1.113 137 L CA 0.086 54.915 54.840 -0.020 0.000 0.861 137 L CB 0.029 42.081 42.059 -0.013 0.000 1.012 137 L HN 0.473 nan 8.230 nan 0.000 0.461 138 c N 0.281 118.861 118.600 -0.034 0.000 2.466 138 c HA 0.461 5.006 4.570 -0.042 0.000 0.379 138 c C 0.610 174.697 174.090 -0.005 0.000 1.251 138 c CA -0.756 55.566 56.329 -0.013 0.000 2.263 138 c CB 1.529 44.009 42.510 -0.051 0.000 2.511 138 c HN -0.033 nan 8.230 nan 0.000 0.573 139 V N 2.385 122.341 119.914 0.069 0.000 2.581 139 V HA 0.903 4.998 4.120 -0.042 0.000 0.303 139 V C 0.475 176.707 176.094 0.230 0.000 1.041 139 V CA 0.654 62.993 62.300 0.066 0.000 0.907 139 V CB 1.149 32.931 31.823 -0.068 0.000 0.994 139 V HN 1.448 nan 8.190 nan 0.000 0.442 140 G N 2.828 111.711 108.800 0.138 0.000 2.690 140 G HA2 0.087 4.022 3.960 -0.042 0.000 0.686 140 G HA3 0.087 4.022 3.960 -0.042 0.000 0.686 140 G C -1.267 173.751 174.900 0.197 0.000 1.277 140 G CA -0.363 44.857 45.100 0.200 0.000 0.799 140 G HN 0.985 nan 8.290 nan 0.000 0.613 141 V N 1.143 121.135 119.914 0.130 0.000 2.876 141 V HA 0.569 4.664 4.120 -0.042 0.000 0.312 141 V C -0.292 175.843 176.094 0.068 0.000 1.085 141 V CA -0.537 61.816 62.300 0.087 0.000 0.945 141 V CB 2.004 33.803 31.823 -0.041 0.000 1.017 141 V HN 0.985 nan 8.190 nan 0.000 0.428 142 D N 2.840 123.280 120.400 0.066 0.000 2.359 142 D HA 0.281 4.896 4.640 -0.042 0.000 0.250 142 D C 1.030 177.451 176.300 0.202 0.000 1.264 142 D CA 0.330 54.416 54.000 0.144 0.000 0.911 142 D CB 1.676 42.559 40.800 0.138 0.000 1.056 142 D HN 0.663 nan 8.370 nan 0.000 0.499 143 A N 4.465 127.420 122.820 0.225 0.000 2.076 143 A HA -0.228 4.067 4.320 -0.042 0.000 0.220 143 A C 1.771 179.584 177.584 0.382 0.000 1.160 143 A CA 0.975 53.139 52.037 0.212 0.000 0.653 143 A CB -0.301 18.812 19.000 0.188 0.000 0.801 143 A HN 0.561 nan 8.150 nan 0.000 0.455 144 N N -0.684 118.244 118.700 0.380 0.000 2.322 144 N HA 0.099 4.814 4.740 -0.042 0.000 0.216 144 N C 0.801 176.542 175.510 0.384 0.000 1.144 144 N CA 0.145 53.438 53.050 0.405 0.000 0.830 144 N CB -0.149 38.476 38.487 0.230 0.000 1.034 144 N HN 0.427 nan 8.380 nan 0.000 0.484 145 R N -1.233 119.492 120.500 0.376 0.000 2.538 145 R HA 0.236 4.551 4.340 -0.042 0.000 0.372 145 R C 0.564 177.058 176.300 0.322 0.000 0.950 145 R CA -0.063 56.211 56.100 0.291 0.000 1.168 145 R CB 0.153 30.572 30.300 0.198 0.000 1.542 145 R HN 0.172 nan 8.270 nan 0.000 0.536 146 N N -0.081 118.829 118.700 0.350 0.000 2.236 146 N HA 0.020 4.735 4.740 -0.042 0.000 0.196 146 N C -0.555 174.988 175.510 0.055 0.000 1.114 146 N CA -0.071 53.106 53.050 0.213 0.000 0.859 146 N CB 0.452 38.918 38.487 -0.036 0.000 0.982 146 N HN 0.015 nan 8.380 nan 0.000 0.493 147 W N 1.111 122.446 121.300 0.058 0.000 2.215 147 W HA 0.194 4.830 4.660 -0.040 0.000 0.342 147 W C 0.650 177.177 176.519 0.013 0.000 1.237 147 W CA -0.537 56.764 57.345 -0.074 0.000 1.283 147 W CB 0.223 29.642 29.460 -0.068 0.000 1.131 147 W HN -0.056 nan 8.180 nan 0.000 0.606 148 D N 1.646 122.141 120.400 0.157 0.000 2.688 148 D HA 0.361 4.976 4.640 -0.042 0.000 0.228 148 D C -0.846 175.603 176.300 0.248 0.000 1.116 148 D CA 0.183 54.283 54.000 0.166 0.000 1.023 148 D CB -0.630 40.246 40.800 0.127 0.000 1.100 148 D HN 0.354 nan 8.370 nan 0.000 0.487 149 A N 0.930 123.816 122.820 0.110 0.000 2.679 149 A HA 0.577 4.872 4.320 -0.042 0.000 0.288 149 A C 0.914 178.113 177.584 -0.643 0.000 1.160 149 A CA -0.293 51.611 52.037 -0.222 0.000 0.763 149 A CB 0.520 19.526 19.000 0.011 0.000 1.270 149 A HN 0.436 nan 8.150 nan 0.000 0.417 150 G N 0.965 109.284 108.800 -0.802 0.000 2.225 150 G HA2 -0.228 3.707 3.960 -0.042 0.000 0.267 150 G HA3 -0.228 3.707 3.960 -0.042 0.000 0.267 150 G C 0.123 174.906 174.900 -0.195 0.000 1.024 150 G CA 0.450 45.192 45.100 -0.597 0.000 0.784 150 G HN 1.742 nan 8.290 nan 0.000 0.507 151 F N 0.769 120.591 119.950 -0.214 0.000 2.623 151 F HA 0.371 4.872 4.527 -0.043 0.000 0.383 151 F C 1.577 177.253 175.800 -0.208 0.000 1.077 151 F CA 1.544 59.441 58.000 -0.171 0.000 1.268 151 F CB 0.473 39.386 39.000 -0.146 0.000 1.053 151 F HN 1.102 nan 8.300 nan 0.000 0.571 152 G N 3.837 111.915 108.800 -1.203 0.000 2.205 152 G HA2 -0.307 3.628 3.960 -0.042 0.000 0.261 152 G HA3 -0.307 3.628 3.960 -0.042 0.000 0.261 152 G C 0.600 175.309 174.900 -0.319 0.000 0.980 152 G CA 0.312 44.846 45.100 -0.945 0.000 0.632 152 G HN 0.704 nan 8.290 nan 0.000 0.533 153 K N 0.622 120.905 120.400 -0.196 0.000 2.140 153 K HA 0.639 4.934 4.320 -0.042 0.000 0.237 153 K C 1.153 177.744 176.600 -0.014 0.000 1.045 153 K CA -0.159 56.094 56.287 -0.057 0.000 0.896 153 K CB 0.406 32.909 32.500 0.005 0.000 1.122 153 K HN 0.595 nan 8.250 nan 0.000 0.503 154 A N 0.055 122.885 122.820 0.016 0.000 2.561 154 A HA 0.346 4.641 4.320 -0.042 0.000 0.234 154 A C 0.961 178.577 177.584 0.053 0.000 1.055 154 A CA 0.982 53.042 52.037 0.038 0.000 0.756 154 A CB -0.697 18.320 19.000 0.028 0.000 0.986 154 A HN 0.868 nan 8.150 nan 0.000 0.505 155 G N -0.367 108.486 108.800 0.089 0.000 2.159 155 G HA2 0.408 4.343 3.960 -0.042 0.000 0.170 155 G HA3 0.408 4.343 3.960 -0.042 0.000 0.170 155 G C 0.069 175.031 174.900 0.102 0.000 1.007 155 G CA 0.350 45.520 45.100 0.118 0.000 0.672 155 G HN 2.465 nan 8.290 nan 0.000 0.507 156 A N -1.095 121.778 122.820 0.089 0.000 2.612 156 A HA 0.934 5.229 4.320 -0.042 0.000 0.293 156 A C -0.326 177.301 177.584 0.071 0.000 1.075 156 A CA 0.480 52.572 52.037 0.093 0.000 0.680 156 A CB 1.273 20.348 19.000 0.125 0.000 1.279 156 A HN 1.687 nan 8.150 nan 0.000 0.411 157 S N -0.331 115.365 115.700 -0.006 0.000 2.509 157 S HA 0.545 4.990 4.470 -0.042 0.000 0.297 157 S C 0.949 175.389 174.600 -0.267 0.000 1.118 157 S CA 0.260 58.424 58.200 -0.061 0.000 1.074 157 S CB 1.137 64.322 63.200 -0.024 0.000 1.038 157 S HN 1.732 nan 8.310 nan 0.000 0.498 158 S N 2.395 117.999 115.700 -0.161 0.000 2.556 158 S HA 0.177 4.622 4.470 -0.042 0.000 0.216 158 S C 0.559 175.154 174.600 -0.009 0.000 0.970 158 S CA -0.291 57.816 58.200 -0.156 0.000 0.912 158 S CB -0.034 63.202 63.200 0.061 0.000 0.790 158 S HN 0.553 nan 8.310 nan 0.000 0.504 159 S N 2.611 118.262 115.700 -0.081 0.000 2.430 159 S HA 0.426 4.871 4.470 -0.042 0.000 0.289 159 S C -1.925 172.326 174.600 -0.581 0.000 1.143 159 S CA -1.631 56.431 58.200 -0.231 0.000 1.067 159 S CB 0.965 64.081 63.200 -0.141 0.000 0.964 159 S HN 0.032 nan 8.310 nan 0.000 0.485 160 P HA -0.044 nan 4.420 nan 0.000 0.220 160 P C 0.748 177.704 177.300 -0.573 0.000 1.144 160 P CA 0.957 63.218 63.100 -1.399 0.000 0.800 160 P CB 0.021 31.235 31.700 -0.809 0.000 0.772 161 c N -2.243 116.157 118.600 -0.333 0.000 2.618 161 c HA 0.180 4.725 4.570 -0.042 0.000 0.264 161 c C 1.507 175.524 174.090 -0.123 0.000 1.334 161 c CA -0.128 56.103 56.329 -0.163 0.000 1.731 161 c CB -1.436 41.006 42.510 -0.113 0.000 1.852 161 c HN 0.213 nan 8.230 nan 0.000 0.566 162 S N 0.955 116.576 115.700 -0.131 0.000 2.580 162 S HA 0.073 4.518 4.470 -0.042 0.000 0.274 162 S C 1.195 175.752 174.600 -0.072 0.000 1.329 162 S CA -0.105 58.048 58.200 -0.078 0.000 1.036 162 S CB 0.511 63.682 63.200 -0.048 0.000 0.919 162 S HN 0.422 nan 8.310 nan 0.000 0.515 163 E N 2.025 122.163 120.200 -0.104 0.000 2.338 163 E HA -0.076 4.249 4.350 -0.042 0.000 0.197 163 E C 1.286 177.819 176.600 -0.111 0.000 1.007 163 E CA 1.274 57.575 56.400 -0.165 0.000 0.849 163 E CB -0.171 29.422 29.700 -0.177 0.000 0.774 163 E HN 0.838 nan 8.360 nan 0.000 0.506 164 T N -2.156 112.374 114.554 -0.041 0.000 3.248 164 T HA 0.053 4.378 4.350 -0.042 0.000 0.271 164 T C 0.182 174.907 174.700 0.040 0.000 1.005 164 T CA -0.680 61.423 62.100 0.004 0.000 0.902 164 T CB -0.628 68.247 68.868 0.011 0.000 1.102 164 T HN -0.066 nan 8.240 nan 0.000 0.548 165 Y N 4.355 124.588 120.300 -0.111 0.000 2.717 165 Y HA 0.149 4.675 4.550 -0.041 0.000 0.330 165 Y C 1.302 177.150 175.900 -0.087 0.000 1.217 165 Y CA -0.698 57.299 58.100 -0.173 0.000 1.506 165 Y CB 0.495 38.867 38.460 -0.146 0.000 1.268 165 Y HN 0.507 nan 8.280 nan 0.000 0.561 166 H N 3.295 122.112 119.070 -0.420 0.000 2.551 166 H HA 0.449 4.980 4.556 -0.042 0.000 0.266 166 H C 0.930 175.982 175.328 -0.461 0.000 0.964 166 H CA -0.351 55.472 56.048 -0.374 0.000 1.180 166 H CB -0.346 29.179 29.762 -0.395 0.000 1.408 166 H HN 0.893 nan 8.280 nan 0.000 0.563 167 G N 0.816 108.990 108.800 -1.044 0.000 2.663 167 G HA2 -0.240 3.694 3.960 -0.042 0.000 0.686 167 G HA3 -0.240 3.694 3.960 -0.042 0.000 0.686 167 G C 0.598 175.467 174.900 -0.052 0.000 1.288 167 G CA -0.319 44.406 45.100 -0.625 0.000 0.836 167 G HN 0.486 nan 8.290 nan 0.000 0.584 168 K N -0.701 119.664 120.400 -0.059 0.000 2.147 168 K HA 0.099 4.394 4.320 -0.042 0.000 0.205 168 K C 0.950 177.663 176.600 0.187 0.000 1.049 168 K CA 1.959 58.304 56.287 0.097 0.000 0.936 168 K CB -0.014 32.511 32.500 0.041 0.000 0.722 168 K HN 1.349 nan 8.250 nan 0.000 0.446 169 Y N -2.572 117.738 120.300 0.017 0.000 2.677 169 Y HA 0.589 5.114 4.550 -0.042 0.000 0.334 169 Y C -1.119 174.207 175.900 -0.957 0.000 1.196 169 Y CA -1.938 55.940 58.100 -0.371 0.000 1.059 169 Y CB 0.626 38.945 38.460 -0.234 0.000 1.315 169 Y HN -0.023 nan 8.280 nan 0.000 0.455 170 A N 2.240 124.184 122.820 -1.461 0.000 2.540 170 A HA 0.287 4.582 4.320 -0.042 0.000 0.239 170 A C 0.558 177.865 177.584 -0.461 0.000 1.061 170 A CA 0.548 51.895 52.037 -1.151 0.000 0.758 170 A CB -0.695 17.816 19.000 -0.815 0.000 0.991 170 A HN 1.008 nan 8.150 nan 0.000 0.502 171 N N 0.517 118.943 118.700 -0.455 0.000 2.782 171 N HA -0.219 4.496 4.740 -0.042 0.000 0.251 171 N C 1.147 176.490 175.510 -0.278 0.000 1.101 171 N CA 1.380 54.191 53.050 -0.398 0.000 0.764 171 N CB -1.774 36.513 38.487 -0.334 0.000 1.122 171 N HN 1.084 nan 8.380 nan 0.000 0.561 172 S N -1.182 114.286 115.700 -0.388 0.000 2.423 172 S HA -0.080 4.365 4.470 -0.042 0.000 0.231 172 S C 0.604 175.044 174.600 -0.266 0.000 1.014 172 S CA 0.553 58.459 58.200 -0.491 0.000 0.965 172 S CB 0.262 62.892 63.200 -0.951 0.000 0.785 172 S HN 0.198 nan 8.310 nan 0.000 0.495 173 E N 1.574 121.627 120.200 -0.246 0.000 2.259 173 E HA 0.207 4.532 4.350 -0.042 0.000 0.281 173 E C 0.926 177.447 176.600 -0.132 0.000 1.037 173 E CA -0.161 56.148 56.400 -0.152 0.000 0.854 173 E CB 1.622 31.238 29.700 -0.140 0.000 1.051 173 E HN 0.107 nan 8.360 nan 0.000 0.409 174 V N 3.798 123.688 119.914 -0.041 0.000 2.594 174 V HA -0.289 3.806 4.120 -0.042 0.000 0.253 174 V C 1.329 177.394 176.094 -0.048 0.000 1.069 174 V CA 2.024 64.305 62.300 -0.031 0.000 1.082 174 V CB -0.027 31.814 31.823 0.029 0.000 0.680 174 V HN 0.538 nan 8.190 nan 0.000 0.469 175 E N -0.328 119.856 120.200 -0.027 0.000 2.204 175 E HA -0.126 4.199 4.350 -0.042 0.000 0.194 175 E C 2.012 178.561 176.600 -0.085 0.000 0.989 175 E CA 1.469 57.867 56.400 -0.004 0.000 0.824 175 E CB -0.207 29.526 29.700 0.055 0.000 0.756 175 E HN 0.566 nan 8.360 nan 0.000 0.477 176 V N 0.408 120.175 119.914 -0.245 0.000 2.426 176 V HA -0.111 3.984 4.120 -0.042 0.000 0.242 176 V C 2.079 177.811 176.094 -0.602 0.000 1.036 176 V CA 1.172 63.117 62.300 -0.592 0.000 1.044 176 V CB -0.269 31.008 31.823 -0.909 0.000 0.688 176 V HN 0.083 nan 8.190 nan 0.000 0.462 177 K N 1.115 121.272 120.400 -0.404 0.000 2.097 177 K HA -0.119 4.176 4.320 -0.042 0.000 0.206 177 K C 2.254 178.743 176.600 -0.185 0.000 1.049 177 K CA 1.786 57.892 56.287 -0.302 0.000 0.933 177 K CB -0.698 31.692 32.500 -0.182 0.000 0.717 177 K HN 0.405 nan 8.250 nan 0.000 0.442 178 S N 0.297 115.927 115.700 -0.116 0.000 2.383 178 S HA -0.073 4.372 4.470 -0.042 0.000 0.229 178 S C 1.855 176.461 174.600 0.009 0.000 1.030 178 S CA 1.423 59.610 58.200 -0.021 0.000 1.002 178 S CB -0.275 62.928 63.200 0.006 0.000 0.829 178 S HN 0.292 nan 8.310 nan 0.000 0.467 179 I N 0.640 121.172 120.570 -0.063 0.000 2.333 179 I HA -0.086 4.059 4.170 -0.042 0.000 0.246 179 I C 2.161 178.215 176.117 -0.105 0.000 1.106 179 I CA 0.618 61.878 61.300 -0.067 0.000 1.411 179 I CB -0.464 37.537 38.000 0.002 0.000 1.082 179 I HN 0.124 nan 8.210 nan 0.000 0.420 180 V N 1.200 120.949 119.914 -0.275 0.000 2.255 180 V HA -0.327 3.768 4.120 -0.042 0.000 0.247 180 V C 2.119 178.219 176.094 0.010 0.000 1.051 180 V CA 2.182 64.312 62.300 -0.284 0.000 1.018 180 V CB -0.679 30.841 31.823 -0.505 0.000 0.641 180 V HN 0.405 nan 8.190 nan 0.000 0.445 181 D N -0.740 119.664 120.400 0.006 0.000 2.123 181 D HA -0.183 4.432 4.640 -0.042 0.000 0.196 181 D C 1.867 178.249 176.300 0.136 0.000 0.992 181 D CA 1.327 55.372 54.000 0.074 0.000 0.833 181 D CB -0.356 40.483 40.800 0.065 0.000 0.954 181 D HN 0.456 nan 8.370 nan 0.000 0.455 182 F N 1.393 121.360 119.950 0.029 0.000 2.075 182 F HA -0.200 4.300 4.527 -0.046 0.000 0.297 182 F C 2.256 178.131 175.800 0.124 0.000 1.113 182 F CA 1.039 59.085 58.000 0.078 0.000 1.218 182 F CB -0.376 38.663 39.000 0.065 0.000 0.984 182 F HN -0.218 nan 8.300 nan 0.000 0.472 183 V N 0.585 120.538 119.914 0.066 0.000 2.343 183 V HA -0.307 3.788 4.120 -0.042 0.000 0.247 183 V C 2.339 178.526 176.094 0.155 0.000 1.051 183 V CA 2.233 64.549 62.300 0.027 0.000 1.036 183 V CB -0.669 31.147 31.823 -0.012 0.000 0.654 183 V HN 0.284 nan 8.190 nan 0.000 0.451 184 K N -0.392 120.108 120.400 0.167 0.000 2.097 184 K HA -0.157 4.138 4.320 -0.042 0.000 0.205 184 K C 1.911 178.556 176.600 0.075 0.000 1.050 184 K CA 1.543 57.913 56.287 0.139 0.000 0.938 184 K CB -0.252 32.344 32.500 0.159 0.000 0.718 184 K HN 0.396 nan 8.250 nan 0.000 0.442 185 D N -0.190 120.230 120.400 0.033 0.000 2.144 185 D HA -0.161 4.454 4.640 -0.042 0.000 0.200 185 D C 1.804 178.076 176.300 -0.048 0.000 0.978 185 D CA 0.997 54.989 54.000 -0.013 0.000 0.833 185 D CB -0.120 40.663 40.800 -0.028 0.000 0.961 185 D HN 0.249 nan 8.370 nan 0.000 0.470 186 H N 0.246 119.205 119.070 -0.186 0.000 2.299 186 H HA -0.083 4.447 4.556 -0.043 0.000 0.302 186 H C 1.478 176.756 175.328 -0.084 0.000 1.078 186 H CA 2.098 58.026 56.048 -0.201 0.000 1.323 186 H CB -0.115 29.494 29.762 -0.254 0.000 1.381 186 H HN 0.243 nan 8.280 nan 0.000 0.498 187 G N 0.795 109.728 108.800 0.221 0.000 2.175 187 G HA2 -0.322 3.613 3.960 -0.042 0.000 0.265 187 G HA3 -0.322 3.613 3.960 -0.042 0.000 0.265 187 G C 0.554 175.557 174.900 0.173 0.000 0.979 187 G CA 0.861 46.050 45.100 0.149 0.000 0.663 187 G HN 0.558 nan 8.290 nan 0.000 0.533 188 N N -0.702 118.203 118.700 0.342 0.000 2.517 188 N HA 0.363 5.078 4.740 -0.042 0.000 0.285 188 N C -0.487 175.066 175.510 0.073 0.000 1.528 188 N CA -0.583 52.579 53.050 0.186 0.000 0.892 188 N CB 0.077 38.626 38.487 0.103 0.000 1.356 188 N HN 0.146 nan 8.380 nan 0.000 0.495 189 F N 0.754 120.783 119.950 0.131 0.000 2.396 189 F HA 0.347 4.847 4.527 -0.045 0.000 0.343 189 F C 1.658 177.557 175.800 0.165 0.000 1.104 189 F CA -0.238 57.831 58.000 0.115 0.000 1.161 189 F CB 1.406 40.474 39.000 0.113 0.000 1.146 189 F HN -0.159 nan 8.300 nan 0.000 0.522 190 K N 2.054 122.680 120.400 0.377 0.000 2.370 190 K HA 0.419 4.714 4.320 -0.042 0.000 0.194 190 K C -0.023 176.853 176.600 0.460 0.000 1.070 190 K CA 0.281 56.776 56.287 0.346 0.000 0.998 190 K CB 0.677 33.352 32.500 0.292 0.000 0.911 190 K HN 0.517 nan 8.250 nan 0.000 0.533 191 A N 0.755 123.888 122.820 0.523 0.000 2.475 191 A HA 0.721 5.016 4.320 -0.042 0.000 0.301 191 A C -1.813 176.162 177.584 0.651 0.000 1.059 191 A CA -0.576 51.804 52.037 0.571 0.000 0.710 191 A CB 1.250 20.547 19.000 0.495 0.000 1.288 191 A HN 0.098 nan 8.150 nan 0.000 0.408 192 F N 2.359 122.581 119.950 0.453 0.000 2.671 192 F HA 0.636 5.136 4.527 -0.045 0.000 0.332 192 F C -1.955 174.139 175.800 0.491 0.000 1.189 192 F CA -0.734 57.548 58.000 0.471 0.000 0.988 192 F CB 1.380 40.550 39.000 0.283 0.000 1.258 192 F HN 0.361 nan 8.300 nan 0.000 0.471 193 L N 4.474 125.950 121.223 0.422 0.000 2.341 193 L HA 0.594 4.909 4.340 -0.042 0.000 0.278 193 L C -0.447 176.620 176.870 0.329 0.000 1.005 193 L CA -0.686 54.436 54.840 0.470 0.000 0.818 193 L CB 1.928 44.262 42.059 0.458 0.000 1.259 193 L HN 0.507 nan 8.230 nan 0.000 0.418 194 S N 4.230 120.198 115.700 0.447 0.000 2.498 194 S HA 0.688 5.133 4.470 -0.042 0.000 0.317 194 S C -0.423 174.469 174.600 0.486 0.000 1.090 194 S CA -0.551 57.888 58.200 0.399 0.000 1.089 194 S CB 1.401 64.883 63.200 0.471 0.000 0.997 194 S HN 0.252 nan 8.310 nan 0.000 0.470 195 I N 4.142 124.903 120.570 0.319 0.000 2.359 195 I HA 0.458 4.603 4.170 -0.042 0.000 0.294 195 I C 0.579 176.824 176.117 0.213 0.000 0.987 195 I CA -0.206 61.283 61.300 0.316 0.000 1.225 195 I CB 0.328 38.405 38.000 0.129 0.000 1.366 195 I HN 0.665 nan 8.210 nan 0.000 0.466 196 H N 3.106 122.337 119.070 0.268 0.000 2.960 196 H HA 0.705 5.235 4.556 -0.043 0.000 0.303 196 H C -0.542 174.963 175.328 0.296 0.000 1.412 196 H CA -0.691 55.521 56.048 0.272 0.000 1.227 196 H CB 2.564 32.489 29.762 0.272 0.000 1.912 196 H HN 0.625 nan 8.280 nan 0.000 0.583 197 S N -0.015 115.973 115.700 0.480 0.000 2.565 197 S HA 0.472 4.917 4.470 -0.042 0.000 0.269 197 S C -1.674 173.211 174.600 0.475 0.000 1.153 197 S CA -0.903 57.554 58.200 0.427 0.000 0.835 197 S CB 1.633 65.089 63.200 0.428 0.000 1.122 197 S HN 0.629 nan 8.310 nan 0.000 0.462 198 Y N -0.797 119.608 120.300 0.174 0.000 2.659 198 Y HA 0.939 5.464 4.550 -0.042 0.000 0.333 198 Y C 0.762 176.658 175.900 -0.007 0.000 1.064 198 Y CA -0.757 57.368 58.100 0.042 0.000 1.141 198 Y CB 1.363 39.764 38.460 -0.099 0.000 1.316 198 Y HN 0.807 nan 8.280 nan 0.000 0.509 199 S N -1.607 114.090 115.700 -0.006 0.000 4.424 199 S HA -0.123 4.322 4.470 -0.042 0.000 0.062 199 S C -0.602 173.896 174.600 -0.171 0.000 0.840 199 S CA 0.102 58.231 58.200 -0.118 0.000 1.089 199 S CB -0.875 62.207 63.200 -0.196 0.000 0.540 199 S HN 0.805 nan 8.310 nan 0.000 0.778 200 Q N 0.533 120.160 119.800 -0.288 0.000 2.455 200 Q HA -0.161 4.154 4.340 -0.042 0.000 0.343 200 Q C -1.073 174.442 176.000 -0.809 0.000 1.458 200 Q CA 0.930 56.169 55.803 -0.939 0.000 0.923 200 Q CB -1.414 26.882 28.738 -0.736 0.000 1.149 200 Q HN 0.625 nan 8.270 nan 0.000 0.357 201 L N 0.718 121.741 121.223 -0.332 0.000 2.393 201 L HA 0.744 5.059 4.340 -0.042 0.000 0.260 201 L C -0.908 176.115 176.870 0.256 0.000 1.002 201 L CA -1.235 53.630 54.840 0.042 0.000 0.818 201 L CB 1.619 43.678 42.059 0.000 0.000 1.369 201 L HN 0.171 nan 8.230 nan 0.000 0.412 202 L N 3.309 124.659 121.223 0.212 0.000 2.372 202 L HA 0.649 4.964 4.340 -0.042 0.000 0.273 202 L C -1.307 175.629 176.870 0.110 0.000 0.989 202 L CA -0.033 54.810 54.840 0.005 0.000 0.841 202 L CB 1.307 43.268 42.059 -0.162 0.000 1.225 202 L HN 0.402 nan 8.230 nan 0.000 0.414 203 L N 5.256 126.544 121.223 0.109 0.000 2.333 203 L HA 0.658 4.973 4.340 -0.042 0.000 0.269 203 L C -0.953 176.013 176.870 0.160 0.000 1.010 203 L CA -0.946 53.922 54.840 0.047 0.000 0.818 203 L CB 1.801 43.844 42.059 -0.026 0.000 1.306 203 L HN 0.631 nan 8.230 nan 0.000 0.430 204 Y N -0.165 120.151 120.300 0.027 0.000 2.662 204 Y HA 0.789 5.315 4.550 -0.040 0.000 0.335 204 Y C -2.876 172.881 175.900 -0.237 0.000 1.066 204 Y CA -3.631 54.355 58.100 -0.190 0.000 1.116 204 Y CB 0.024 38.295 38.460 -0.315 0.000 1.308 204 Y HN 0.266 nan 8.280 nan 0.000 0.502 205 P HA 0.100 nan 4.420 nan 0.000 0.270 205 P C -1.361 175.716 177.300 -0.371 0.000 1.223 205 P CA 0.459 63.341 63.100 -0.364 0.000 0.785 205 P CB 0.327 31.540 31.700 -0.812 0.000 0.923 206 Y N -0.816 119.370 120.300 -0.189 0.000 2.631 206 Y HA 0.576 5.103 4.550 -0.039 0.000 0.328 206 Y C 1.698 177.508 175.900 -0.150 0.000 1.118 206 Y CA -0.093 57.899 58.100 -0.180 0.000 1.206 206 Y CB 0.878 39.139 38.460 -0.332 0.000 1.337 206 Y HN 0.411 nan 8.280 nan 0.000 0.515 207 G N -0.955 107.932 108.800 0.145 0.000 2.747 207 G HA2 -0.110 3.825 3.960 -0.042 0.000 0.202 207 G HA3 -0.110 3.825 3.960 -0.042 0.000 0.202 207 G C 0.910 175.846 174.900 0.060 0.000 1.090 207 G CA 0.237 45.379 45.100 0.071 0.000 0.779 207 G HN 0.727 nan 8.290 nan 0.000 0.535 208 Y N 0.677 120.979 120.300 0.004 0.000 2.544 208 Y HA 0.461 4.985 4.550 -0.043 0.000 0.286 208 Y C 0.658 176.501 175.900 -0.094 0.000 1.141 208 Y CA 0.402 58.471 58.100 -0.051 0.000 1.299 208 Y CB -0.122 38.307 38.460 -0.052 0.000 1.030 208 Y HN 0.032 nan 8.280 nan 0.000 0.543 209 T N -0.304 113.892 114.554 -0.597 0.000 2.900 209 T HA 0.289 4.614 4.350 -0.042 0.000 0.303 209 T C 0.745 175.283 174.700 -0.270 0.000 1.142 209 T CA -0.037 61.769 62.100 -0.490 0.000 1.007 209 T CB 1.500 69.886 68.868 -0.802 0.000 1.156 209 T HN 0.255 nan 8.240 nan 0.000 0.490 210 T N 0.480 114.927 114.554 -0.178 0.000 3.113 210 T HA 0.120 4.445 4.350 -0.042 0.000 0.256 210 T C 0.896 175.554 174.700 -0.070 0.000 1.131 210 T CA 0.185 62.219 62.100 -0.110 0.000 1.074 210 T CB -0.220 68.593 68.868 -0.092 0.000 0.944 210 T HN 0.682 nan 8.240 nan 0.000 0.516 211 Q N 1.883 121.636 119.800 -0.079 0.000 2.300 211 Q HA 0.159 4.474 4.340 -0.042 0.000 0.280 211 Q C -0.831 175.206 176.000 0.063 0.000 1.033 211 Q CA -0.084 55.712 55.803 -0.011 0.000 0.903 211 Q CB 0.381 29.105 28.738 -0.024 0.000 1.195 211 Q HN 0.272 nan 8.270 nan 0.000 0.386 212 S N 4.373 120.092 115.700 0.032 0.000 2.565 212 S HA 0.305 4.750 4.470 -0.042 0.000 0.274 212 S C 0.258 174.851 174.600 -0.013 0.000 1.309 212 S CA -0.748 57.456 58.200 0.006 0.000 1.043 212 S CB 0.326 63.526 63.200 -0.000 0.000 0.939 212 S HN 0.621 nan 8.310 nan 0.000 0.504 213 I N 1.476 121.957 120.570 -0.149 0.000 2.696 213 I HA 0.278 4.423 4.170 -0.042 0.000 0.284 213 I C -1.431 174.636 176.117 -0.084 0.000 1.129 213 I CA -1.811 59.349 61.300 -0.233 0.000 1.410 213 I CB 0.326 37.908 38.000 -0.695 0.000 1.399 213 I HN 0.398 nan 8.210 nan 0.000 0.579 214 P HA -0.122 nan 4.420 nan 0.000 0.222 214 P C 0.344 177.639 177.300 -0.009 0.000 1.147 214 P CA 1.217 64.329 63.100 0.020 0.000 0.790 214 P CB 0.074 31.803 31.700 0.049 0.000 0.780 215 D N -0.133 120.255 120.400 -0.020 0.000 2.427 215 D HA 0.032 4.646 4.640 -0.042 0.000 0.224 215 D C 1.661 177.866 176.300 -0.157 0.000 1.157 215 D CA -0.056 53.905 54.000 -0.065 0.000 0.828 215 D CB 0.272 41.048 40.800 -0.041 0.000 0.974 215 D HN 0.266 nan 8.370 nan 0.000 0.498 216 K N 0.796 121.098 120.400 -0.164 0.000 2.032 216 K HA -0.155 4.140 4.320 -0.042 0.000 0.209 216 K C 1.670 178.166 176.600 -0.173 0.000 1.048 216 K CA 1.416 57.574 56.287 -0.215 0.000 0.927 216 K CB 0.129 32.578 32.500 -0.085 0.000 0.712 216 K HN -0.116 nan 8.250 nan 0.000 0.441 217 T N 0.801 115.309 114.554 -0.075 0.000 2.652 217 T HA -0.219 4.106 4.350 -0.042 0.000 0.267 217 T C 1.683 176.369 174.700 -0.024 0.000 1.039 217 T CA 1.893 63.976 62.100 -0.029 0.000 1.153 217 T CB -0.273 68.593 68.868 -0.003 0.000 0.863 217 T HN 0.490 nan 8.240 nan 0.000 0.428 218 E N 0.624 120.811 120.200 -0.020 0.000 2.031 218 E HA -0.088 4.237 4.350 -0.042 0.000 0.193 218 E C 2.223 178.854 176.600 0.052 0.000 0.994 218 E CA 0.876 57.303 56.400 0.044 0.000 0.800 218 E CB -0.244 29.501 29.700 0.075 0.000 0.752 218 E HN 0.415 nan 8.360 nan 0.000 0.447 219 L N 0.850 122.032 121.223 -0.069 0.000 2.131 219 L HA -0.168 4.147 4.340 -0.042 0.000 0.210 219 L C 2.491 179.284 176.870 -0.128 0.000 1.092 219 L CA 1.247 56.052 54.840 -0.059 0.000 0.759 219 L CB -0.582 41.199 42.059 -0.464 0.000 0.903 219 L HN 0.274 nan 8.230 nan 0.000 0.435 220 N N 0.063 118.606 118.700 -0.260 0.000 2.120 220 N HA -0.254 4.461 4.740 -0.042 0.000 0.188 220 N C 1.889 177.440 175.510 0.068 0.000 1.024 220 N CA 1.228 54.278 53.050 -0.000 0.000 0.852 220 N CB 0.034 38.572 38.487 0.085 0.000 1.003 220 N HN 0.148 nan 8.380 nan 0.000 0.424 221 Q N -0.098 119.722 119.800 0.033 0.000 2.123 221 Q HA 0.041 4.356 4.340 -0.042 0.000 0.199 221 Q C 1.764 177.732 176.000 -0.053 0.000 0.966 221 Q CA 1.105 56.917 55.803 0.015 0.000 0.845 221 Q CB -0.319 28.451 28.738 0.054 0.000 0.907 221 Q HN 0.247 nan 8.270 nan 0.000 0.439 222 V N 0.717 120.612 119.914 -0.031 0.000 2.343 222 V HA -0.248 3.846 4.120 -0.042 0.000 0.247 222 V C 2.274 178.162 176.094 -0.345 0.000 1.051 222 V CA 1.746 63.923 62.300 -0.206 0.000 1.036 222 V CB -1.235 30.534 31.823 -0.089 0.000 0.654 222 V HN 0.509 nan 8.190 nan 0.000 0.451 223 A N -0.247 122.421 122.820 -0.255 0.000 1.902 223 A HA -0.263 4.032 4.320 -0.042 0.000 0.217 223 A C 2.347 179.532 177.584 -0.665 0.000 1.181 223 A CA 2.143 53.952 52.037 -0.380 0.000 0.623 223 A CB -0.486 18.522 19.000 0.014 0.000 0.818 223 A HN 0.527 nan 8.150 nan 0.000 0.443 224 K N -0.172 119.774 120.400 -0.757 0.000 2.057 224 K HA -0.120 4.175 4.320 -0.042 0.000 0.207 224 K C 2.147 178.511 176.600 -0.394 0.000 1.049 224 K CA 1.660 57.469 56.287 -0.796 0.000 0.931 224 K CB -0.170 32.114 32.500 -0.360 0.000 0.714 224 K HN 0.435 nan 8.250 nan 0.000 0.440 225 S N 0.451 115.976 115.700 -0.292 0.000 2.368 225 S HA -0.083 4.362 4.470 -0.042 0.000 0.224 225 S C 2.009 176.465 174.600 -0.240 0.000 1.029 225 S CA 1.038 59.114 58.200 -0.207 0.000 0.988 225 S CB -0.170 62.934 63.200 -0.160 0.000 0.838 225 S HN 0.518 nan 8.310 nan 0.000 0.462 226 A N 1.111 123.737 122.820 -0.322 0.000 1.902 226 A HA -0.032 4.263 4.320 -0.042 0.000 0.217 226 A C 2.311 179.752 177.584 -0.240 0.000 1.181 226 A CA 1.344 53.209 52.037 -0.287 0.000 0.623 226 A CB -0.857 17.934 19.000 -0.348 0.000 0.818 226 A HN 0.335 nan 8.150 nan 0.000 0.443 227 V N -0.227 119.522 119.914 -0.276 0.000 2.407 227 V HA -0.234 3.861 4.120 -0.042 0.000 0.248 227 V C 3.032 179.055 176.094 -0.118 0.000 1.055 227 V CA 1.865 64.045 62.300 -0.200 0.000 1.049 227 V CB -1.066 30.669 31.823 -0.147 0.000 0.662 227 V HN 0.620 nan 8.190 nan 0.000 0.455 228 A N -0.100 122.649 122.820 -0.119 0.000 1.902 228 A HA -0.093 4.202 4.320 -0.042 0.000 0.217 228 A C 2.428 179.969 177.584 -0.072 0.000 1.181 228 A CA 1.997 53.993 52.037 -0.068 0.000 0.623 228 A CB -0.750 18.210 19.000 -0.066 0.000 0.818 228 A HN 0.554 nan 8.150 nan 0.000 0.443 229 A N -0.301 122.457 122.820 -0.103 0.000 1.877 229 A HA -0.081 4.214 4.320 -0.042 0.000 0.216 229 A C 2.229 179.758 177.584 -0.092 0.000 1.186 229 A CA 1.538 53.513 52.037 -0.103 0.000 0.620 229 A CB -0.697 18.221 19.000 -0.135 0.000 0.822 229 A HN 0.628 nan 8.150 nan 0.000 0.443 230 L N -0.531 120.630 121.223 -0.103 0.000 2.042 230 L HA -0.194 4.121 4.340 -0.042 0.000 0.210 230 L C 2.496 179.350 176.870 -0.026 0.000 1.076 230 L CA 2.318 57.108 54.840 -0.083 0.000 0.749 230 L CB -0.249 41.698 42.059 -0.187 0.000 0.893 230 L HN 0.473 nan 8.230 nan 0.000 0.432 231 K N -0.463 119.929 120.400 -0.014 0.000 2.283 231 K HA -0.152 4.143 4.320 -0.042 0.000 0.202 231 K C 2.091 178.696 176.600 0.008 0.000 1.048 231 K CA 1.209 57.519 56.287 0.039 0.000 0.948 231 K CB -0.042 32.490 32.500 0.054 0.000 0.742 231 K HN 0.543 nan 8.250 nan 0.000 0.458 232 S N 0.185 115.866 115.700 -0.032 0.000 2.469 232 S HA -0.100 4.345 4.470 -0.042 0.000 0.238 232 S C 1.782 176.313 174.600 -0.116 0.000 0.998 232 S CA 0.655 58.821 58.200 -0.057 0.000 0.957 232 S CB -0.215 62.948 63.200 -0.061 0.000 0.764 232 S HN 0.311 nan 8.310 nan 0.000 0.514 233 L N -1.494 119.624 121.223 -0.176 0.000 2.145 233 L HA 0.201 4.516 4.340 -0.042 0.000 0.201 233 L C 1.426 177.909 176.870 -0.646 0.000 1.075 233 L CA 1.015 55.581 54.840 -0.457 0.000 0.773 233 L CB -0.077 41.635 42.059 -0.579 0.000 0.936 233 L HN 0.340 nan 8.230 nan 0.000 0.451 234 Y N -1.379 118.942 120.300 0.034 0.000 2.563 234 Y HA 0.362 4.887 4.550 -0.041 0.000 0.250 234 Y C 1.323 177.252 175.900 0.048 0.000 1.126 234 Y CA 0.108 58.231 58.100 0.038 0.000 1.231 234 Y CB 0.723 39.206 38.460 0.039 0.000 1.288 234 Y HN 0.160 nan 8.280 nan 0.000 0.537 235 G N 0.632 109.518 108.800 0.142 0.000 2.136 235 G HA2 -0.283 3.652 3.960 -0.042 0.000 0.242 235 G HA3 -0.283 3.652 3.960 -0.042 0.000 0.242 235 G C 0.116 175.106 174.900 0.149 0.000 0.989 235 G CA 0.323 45.495 45.100 0.120 0.000 0.682 235 G HN 0.222 nan 8.290 nan 0.000 0.522 236 T N 1.848 116.520 114.554 0.197 0.000 2.817 236 T HA 0.435 4.760 4.350 -0.042 0.000 0.295 236 T C 0.684 175.546 174.700 0.271 0.000 0.958 236 T CA 0.773 63.014 62.100 0.236 0.000 1.157 236 T CB 1.091 70.144 68.868 0.307 0.000 0.898 236 T HN 0.318 nan 8.240 nan 0.000 0.536 237 S N 3.073 118.907 115.700 0.224 0.000 2.475 237 S HA 0.446 4.891 4.470 -0.042 0.000 0.281 237 S C -0.754 174.012 174.600 0.277 0.000 1.198 237 S CA -0.596 57.739 58.200 0.224 0.000 1.063 237 S CB 0.216 63.495 63.200 0.132 0.000 0.972 237 S HN 0.527 nan 8.310 nan 0.000 0.486 238 Y N 1.667 122.030 120.300 0.105 0.000 2.509 238 Y HA 0.476 5.004 4.550 -0.036 0.000 0.341 238 Y C 0.526 176.511 175.900 0.142 0.000 1.038 238 Y CA -0.878 57.292 58.100 0.116 0.000 1.089 238 Y CB 1.374 39.904 38.460 0.117 0.000 1.241 238 Y HN 0.462 nan 8.280 nan 0.000 0.468 239 K N 2.017 122.554 120.400 0.228 0.000 2.221 239 K HA 0.555 4.850 4.320 -0.042 0.000 0.243 239 K C -1.683 175.065 176.600 0.246 0.000 0.968 239 K CA -0.911 55.470 56.287 0.157 0.000 0.846 239 K CB 2.137 34.643 32.500 0.009 0.000 1.141 239 K HN 0.610 nan 8.250 nan 0.000 0.434 240 Y N -2.558 117.773 120.300 0.052 0.000 2.597 240 Y HA 0.777 5.306 4.550 -0.035 0.000 0.340 240 Y C -0.260 175.633 175.900 -0.010 0.000 1.097 240 Y CA -0.998 57.127 58.100 0.042 0.000 1.037 240 Y CB 1.719 40.237 38.460 0.097 0.000 1.305 240 Y HN 0.751 nan 8.280 nan 0.000 0.463 241 G N 0.257 109.018 108.800 -0.065 0.000 2.356 241 G HA2 0.434 4.369 3.960 -0.042 0.000 0.288 241 G HA3 0.434 4.369 3.960 -0.042 0.000 0.288 241 G C -1.292 173.018 174.900 -0.984 0.000 1.302 241 G CA -0.576 44.280 45.100 -0.408 0.000 0.887 241 G HN 1.337 nan 8.290 nan 0.000 0.521 242 S N -0.813 114.316 115.700 -0.952 0.000 2.593 242 S HA 0.451 4.896 4.470 -0.042 0.000 0.269 242 S C 1.670 176.046 174.600 -0.374 0.000 1.334 242 S CA 0.069 57.815 58.200 -0.756 0.000 1.015 242 S CB 0.939 63.919 63.200 -0.368 0.000 0.912 242 S HN 0.686 nan 8.310 nan 0.000 0.541 243 I N 1.265 121.687 120.570 -0.247 0.000 2.127 243 I HA -0.173 3.972 4.170 -0.042 0.000 0.241 243 I C 2.402 178.462 176.117 -0.095 0.000 1.075 243 I CA 1.588 62.812 61.300 -0.126 0.000 1.334 243 I CB -0.352 37.616 38.000 -0.053 0.000 1.040 243 I HN 0.722 nan 8.210 nan 0.000 0.405 244 I N 0.655 121.165 120.570 -0.099 0.000 2.361 244 I HA -0.289 3.856 4.170 -0.042 0.000 0.251 244 I C 2.550 178.604 176.117 -0.105 0.000 1.133 244 I CA 1.922 63.158 61.300 -0.107 0.000 1.413 244 I CB -0.037 37.888 38.000 -0.126 0.000 1.073 244 I HN 0.412 nan 8.210 nan 0.000 0.424 245 T N -4.094 110.393 114.554 -0.113 0.000 3.067 245 T HA 0.016 4.341 4.350 -0.042 0.000 0.257 245 T C 1.515 176.164 174.700 -0.085 0.000 1.105 245 T CA 1.089 63.132 62.100 -0.095 0.000 1.104 245 T CB -0.181 68.627 68.868 -0.101 0.000 0.925 245 T HN 0.207 nan 8.240 nan 0.000 0.498 246 T N 1.099 115.593 114.554 -0.101 0.000 2.983 246 T HA 0.421 4.745 4.350 -0.042 0.000 0.250 246 T C 1.503 176.178 174.700 -0.042 0.000 1.037 246 T CA 0.363 62.410 62.100 -0.088 0.000 1.142 246 T CB 0.054 68.849 68.868 -0.121 0.000 0.876 246 T HN 0.332 nan 8.240 nan 0.000 0.455 247 I N -2.149 118.410 120.570 -0.018 0.000 5.140 247 I HA 0.400 4.545 4.170 -0.042 0.000 0.235 247 I C -0.136 176.068 176.117 0.145 0.000 0.959 247 I CA -0.454 60.866 61.300 0.034 0.000 1.873 247 I CB 0.537 38.552 38.000 0.025 0.000 1.501 247 I HN 0.088 nan 8.210 nan 0.000 0.467 248 Y N 0.069 120.344 120.300 -0.041 0.000 2.779 248 Y HA 0.231 4.755 4.550 -0.042 0.000 0.340 248 Y C -0.852 175.038 175.900 -0.016 0.000 1.252 248 Y CA -1.079 57.004 58.100 -0.029 0.000 1.072 248 Y CB 0.973 39.419 38.460 -0.022 0.000 1.343 248 Y HN 0.161 nan 8.280 nan 0.000 0.450 249 Q N 2.278 121.764 119.800 -0.523 0.000 2.330 249 Q HA 0.567 4.882 4.340 -0.042 0.000 0.279 249 Q C -1.432 174.577 176.000 0.016 0.000 1.024 249 Q CA 0.467 56.115 55.803 -0.258 0.000 0.900 249 Q CB 0.467 28.984 28.738 -0.368 0.000 1.221 249 Q HN 0.732 nan 8.270 nan 0.000 0.396 250 A N 3.255 126.109 122.820 0.057 0.000 2.429 250 A HA 0.519 4.814 4.320 -0.042 0.000 0.289 250 A C -0.855 176.808 177.584 0.132 0.000 1.043 250 A CA -0.520 51.583 52.037 0.110 0.000 0.722 250 A CB 1.516 20.582 19.000 0.110 0.000 1.243 250 A HN 0.817 nan 8.150 nan 0.000 0.415 251 S N 1.027 116.799 115.700 0.120 0.000 2.722 251 S HA 0.721 5.166 4.470 -0.042 0.000 0.292 251 S C 0.970 175.637 174.600 0.113 0.000 1.135 251 S CA 0.120 58.389 58.200 0.114 0.000 1.003 251 S CB 1.312 64.531 63.200 0.030 0.000 1.067 251 S HN 2.606 nan 8.310 nan 0.000 0.546 252 G N 0.023 108.884 108.800 0.102 0.000 2.225 252 G HA2 -0.062 3.873 3.960 -0.042 0.000 0.267 252 G HA3 -0.062 3.873 3.960 -0.042 0.000 0.267 252 G C 0.463 175.542 174.900 0.298 0.000 1.024 252 G CA -0.027 45.209 45.100 0.227 0.000 0.784 252 G HN 1.316 nan 8.290 nan 0.000 0.507 253 G N -0.570 108.342 108.800 0.188 0.000 2.476 253 G HA2 0.590 4.525 3.960 -0.042 0.000 0.269 253 G HA3 0.590 4.525 3.960 -0.042 0.000 0.269 253 G C 1.203 176.001 174.900 -0.170 0.000 1.195 253 G CA 0.793 45.932 45.100 0.064 0.000 0.843 253 G HN 1.248 nan 8.290 nan 0.000 0.545 254 S N 1.270 116.598 115.700 -0.620 0.000 2.383 254 S HA -0.185 4.260 4.470 -0.042 0.000 0.227 254 S C 2.276 176.604 174.600 -0.453 0.000 1.026 254 S CA 1.389 58.899 58.200 -1.151 0.000 0.981 254 S CB -0.508 61.869 63.200 -1.373 0.000 0.818 254 S HN 0.830 nan 8.310 nan 0.000 0.472 255 I N -0.551 119.943 120.570 -0.127 0.000 2.761 255 I HA 0.041 4.186 4.170 -0.042 0.000 0.261 255 I C 1.346 177.480 176.117 0.029 0.000 1.198 255 I CA 1.301 62.585 61.300 -0.026 0.000 1.482 255 I CB -0.437 37.636 38.000 0.121 0.000 1.100 255 I HN -0.029 nan 8.210 nan 0.000 0.445 256 D N 0.917 121.395 120.400 0.130 0.000 2.149 256 D HA -0.168 4.447 4.640 -0.042 0.000 0.201 256 D C 1.606 178.088 176.300 0.303 0.000 0.972 256 D CA 1.294 55.508 54.000 0.357 0.000 0.835 256 D CB -0.297 40.802 40.800 0.498 0.000 0.966 256 D HN 0.659 nan 8.370 nan 0.000 0.476 257 W N 1.942 123.241 121.300 -0.001 0.000 2.379 257 W HA -0.199 4.435 4.660 -0.043 0.000 0.307 257 W C 2.564 179.010 176.519 -0.121 0.000 1.200 257 W CA 2.601 59.935 57.345 -0.018 0.000 1.297 257 W CB -0.459 29.034 29.460 0.054 0.000 1.140 257 W HN -0.007 nan 8.180 nan 0.000 0.507 258 S N -0.843 114.632 115.700 -0.375 0.000 2.368 258 S HA -0.341 4.104 4.470 -0.042 0.000 0.225 258 S C 1.886 176.214 174.600 -0.454 0.000 1.030 258 S CA 1.394 59.145 58.200 -0.748 0.000 0.999 258 S CB -1.587 60.977 63.200 -1.059 0.000 0.844 258 S HN 0.487 nan 8.310 nan 0.000 0.459 259 Y N 3.130 123.246 120.300 -0.306 0.000 2.274 259 Y HA -0.009 4.514 4.550 -0.046 0.000 0.290 259 Y C 1.917 177.708 175.900 -0.181 0.000 1.145 259 Y CA 1.623 59.595 58.100 -0.213 0.000 1.203 259 Y CB -0.485 37.863 38.460 -0.186 0.000 0.984 259 Y HN 0.228 nan 8.280 nan 0.000 0.533 260 N N -0.188 118.454 118.700 -0.098 0.000 2.494 260 N HA -0.101 4.614 4.740 -0.042 0.000 0.182 260 N C 1.148 176.457 175.510 -0.334 0.000 1.076 260 N CA 0.699 53.671 53.050 -0.129 0.000 0.908 260 N CB -0.118 38.370 38.487 0.002 0.000 0.967 260 N HN 0.476 nan 8.380 nan 0.000 0.449 261 Q N -0.648 118.834 119.800 -0.530 0.000 2.403 261 Q HA 0.178 4.493 4.340 -0.042 0.000 0.203 261 Q C 0.854 176.640 176.000 -0.356 0.000 0.932 261 Q CA 0.287 55.774 55.803 -0.527 0.000 0.945 261 Q CB 0.407 28.645 28.738 -0.833 0.000 1.045 261 Q HN 0.417 nan 8.270 nan 0.000 0.511 262 G N 1.088 109.656 108.800 -0.387 0.000 2.159 262 G HA2 -0.222 3.713 3.960 -0.042 0.000 0.227 262 G HA3 -0.222 3.713 3.960 -0.042 0.000 0.227 262 G C 0.205 174.931 174.900 -0.290 0.000 0.986 262 G CA -0.255 44.643 45.100 -0.337 0.000 0.651 262 G HN 0.331 nan 8.290 nan 0.000 0.523 263 I N 1.776 122.181 120.570 -0.273 0.000 2.278 263 I HA 0.147 4.292 4.170 -0.042 0.000 0.296 263 I C 1.696 177.729 176.117 -0.140 0.000 1.121 263 I CA -0.138 61.103 61.300 -0.099 0.000 1.267 263 I CB 1.019 39.023 38.000 0.005 0.000 1.447 263 I HN 0.152 nan 8.210 nan 0.000 0.509 264 K N 5.212 125.490 120.400 -0.203 0.000 2.020 264 K HA -0.179 4.116 4.320 -0.042 0.000 0.212 264 K C 0.182 176.645 176.600 -0.229 0.000 1.050 264 K CA 1.670 57.772 56.287 -0.307 0.000 0.929 264 K CB 0.024 32.204 32.500 -0.533 0.000 0.714 264 K HN 0.429 nan 8.250 nan 0.000 0.443 265 Y N 1.458 121.852 120.300 0.158 0.000 2.570 265 Y HA 0.143 4.698 4.550 0.009 0.000 0.336 265 Y C -0.396 175.639 175.900 0.224 0.000 1.284 265 Y CA -0.297 57.935 58.100 0.222 0.000 1.761 265 Y CB 0.338 39.026 38.460 0.380 0.000 1.724 265 Y HN -0.134 nan 8.280 nan 0.000 0.455 266 S N 3.247 118.958 115.700 0.019 0.000 2.438 266 S HA 0.645 5.090 4.470 -0.042 0.000 0.316 266 S C -0.829 173.660 174.600 -0.185 0.000 1.084 266 S CA -0.535 57.735 58.200 0.117 0.000 1.107 266 S CB 0.248 63.513 63.200 0.108 0.000 0.981 266 S HN 0.301 nan 8.310 nan 0.000 0.466 267 F N 0.682 120.847 119.950 0.360 0.000 2.599 267 F HA 0.530 5.030 4.527 -0.045 0.000 0.311 267 F C 0.413 176.414 175.800 0.334 0.000 1.076 267 F CA -0.696 57.476 58.000 0.287 0.000 0.937 267 F CB 2.244 41.386 39.000 0.236 0.000 1.282 267 F HN 0.214 nan 8.300 nan 0.000 0.460 268 T N 2.338 117.155 114.554 0.439 0.000 2.812 268 T HA 0.548 4.873 4.350 -0.042 0.000 0.282 268 T C -1.217 173.700 174.700 0.363 0.000 0.990 268 T CA -0.453 61.890 62.100 0.405 0.000 0.960 268 T CB 0.609 69.607 68.868 0.216 0.000 0.948 268 T HN 0.172 nan 8.240 nan 0.000 0.438 269 F N 2.144 122.298 119.950 0.340 0.000 2.421 269 F HA 0.446 4.942 4.527 -0.050 0.000 0.337 269 F C 0.858 176.860 175.800 0.336 0.000 1.105 269 F CA -0.866 57.341 58.000 0.346 0.000 1.049 269 F CB 1.377 40.579 39.000 0.337 0.000 1.139 269 F HN 0.305 nan 8.300 nan 0.000 0.479 270 E N 4.908 125.391 120.200 0.472 0.000 2.141 270 E HA 0.326 4.651 4.350 -0.042 0.000 0.259 270 E C -0.234 176.559 176.600 0.320 0.000 0.883 270 E CA -0.236 56.359 56.400 0.327 0.000 0.744 270 E CB 1.469 31.252 29.700 0.139 0.000 1.150 270 E HN 0.535 nan 8.360 nan 0.000 0.420 271 L N 1.401 122.845 121.223 0.369 0.000 2.598 271 L HA 0.354 4.669 4.340 -0.042 0.000 0.202 271 L C 1.280 178.286 176.870 0.227 0.000 1.190 271 L CA -0.665 54.391 54.840 0.359 0.000 0.869 271 L CB 0.090 42.339 42.059 0.317 0.000 1.529 271 L HN 0.240 nan 8.230 nan 0.000 0.520 272 R N 0.394 121.025 120.500 0.219 0.000 2.734 272 R HA 0.019 4.334 4.340 -0.042 0.000 0.266 272 R C -0.675 175.727 176.300 0.170 0.000 1.044 272 R CA -0.219 55.975 56.100 0.157 0.000 1.128 272 R CB 0.223 30.605 30.300 0.137 0.000 1.010 272 R HN 0.624 nan 8.270 nan 0.000 0.461 273 D N -0.727 119.733 120.400 0.100 0.000 2.489 273 D HA 0.038 4.653 4.640 -0.042 0.000 0.232 273 D C 0.781 177.156 176.300 0.125 0.000 1.230 273 D CA -0.305 53.738 54.000 0.071 0.000 1.101 273 D CB -0.363 40.456 40.800 0.032 0.000 1.198 273 D HN 0.479 nan 8.370 nan 0.000 0.611 274 T N -5.383 109.205 114.554 0.056 0.000 3.092 274 T HA 0.531 4.856 4.350 -0.042 0.000 0.258 274 T C 1.202 175.964 174.700 0.104 0.000 1.031 274 T CA 0.374 62.536 62.100 0.103 0.000 0.925 274 T CB 0.047 68.928 68.868 0.022 0.000 1.036 274 T HN 0.879 nan 8.240 nan 0.000 0.544 275 G N 1.194 109.926 108.800 -0.113 0.000 2.738 275 G HA2 -0.175 3.760 3.960 -0.042 0.000 0.195 275 G HA3 -0.175 3.760 3.960 -0.042 0.000 0.195 275 G C 1.076 175.773 174.900 -0.339 0.000 1.001 275 G CA 0.124 45.079 45.100 -0.241 0.000 0.759 275 G HN 0.264 nan 8.290 nan 0.000 0.494 276 R N 0.204 120.507 120.500 -0.329 0.000 2.094 276 R HA -0.037 4.278 4.340 -0.042 0.000 0.239 276 R C 1.814 177.706 176.300 -0.679 0.000 1.137 276 R CA 2.367 58.164 56.100 -0.505 0.000 0.943 276 R CB -0.559 29.388 30.300 -0.588 0.000 0.850 276 R HN 0.536 nan 8.270 nan 0.000 0.433 277 Y N -1.711 118.437 120.300 -0.253 0.000 2.483 277 Y HA 0.269 4.794 4.550 -0.042 0.000 0.258 277 Y C 1.658 177.303 175.900 -0.425 0.000 1.083 277 Y CA 0.389 58.337 58.100 -0.254 0.000 1.283 277 Y CB -0.132 38.228 38.460 -0.166 0.000 1.178 277 Y HN 0.363 nan 8.280 nan 0.000 0.515 278 G N 1.208 109.625 108.800 -0.637 0.000 2.591 278 G HA2 -0.394 3.541 3.960 -0.042 0.000 0.298 278 G HA3 -0.394 3.541 3.960 -0.042 0.000 0.298 278 G C 0.745 175.190 174.900 -0.759 0.000 1.195 278 G CA 0.796 45.038 45.100 -1.429 0.000 0.989 278 G HN 0.199 nan 8.290 nan 0.000 0.551 279 F N -0.056 119.764 119.950 -0.217 0.000 2.451 279 F HA 0.267 4.768 4.527 -0.043 0.000 0.299 279 F C 2.069 177.774 175.800 -0.157 0.000 1.101 279 F CA 0.718 58.680 58.000 -0.062 0.000 1.436 279 F CB -0.218 38.761 39.000 -0.035 0.000 1.074 279 F HN 0.095 nan 8.300 nan 0.000 0.553 280 L N 0.969 122.172 121.223 -0.033 0.000 3.035 280 L HA 0.223 4.538 4.340 -0.042 0.000 0.232 280 L C -0.096 176.747 176.870 -0.045 0.000 1.341 280 L CA -0.374 54.408 54.840 -0.097 0.000 1.177 280 L CB -0.971 41.039 42.059 -0.082 0.000 1.555 280 L HN -0.024 nan 8.230 nan 0.000 0.473 281 L N 2.131 123.355 121.223 0.003 0.000 2.499 281 L HA 0.207 4.522 4.340 -0.042 0.000 0.273 281 L C -1.838 175.047 176.870 0.025 0.000 1.195 281 L CA -0.845 54.007 54.840 0.019 0.000 0.882 281 L CB 0.073 42.202 42.059 0.116 0.000 1.133 281 L HN 0.142 nan 8.230 nan 0.000 0.483 282 P HA 0.007 nan 4.420 nan 0.000 0.265 282 P C -0.071 177.219 177.300 -0.018 0.000 1.187 282 P CA 0.309 63.305 63.100 -0.173 0.000 0.766 282 P CB 0.714 32.167 31.700 -0.411 0.000 0.820 283 A N 2.891 125.716 122.820 0.009 0.000 2.070 283 A HA -0.171 4.124 4.320 -0.042 0.000 0.220 283 A C 2.004 179.478 177.584 -0.184 0.000 1.159 283 A CA 1.972 53.896 52.037 -0.187 0.000 0.656 283 A CB -1.433 17.449 19.000 -0.196 0.000 0.800 283 A HN 0.602 nan 8.150 nan 0.000 0.453 284 S N -0.882 114.737 115.700 -0.134 0.000 2.507 284 S HA -0.116 4.329 4.470 -0.042 0.000 0.235 284 S C 1.439 175.955 174.600 -0.139 0.000 0.988 284 S CA 1.096 59.221 58.200 -0.125 0.000 0.944 284 S CB -0.259 62.876 63.200 -0.109 0.000 0.762 284 S HN 0.710 nan 8.310 nan 0.000 0.526 285 Q N -0.106 119.612 119.800 -0.137 0.000 2.282 285 Q HA 0.369 4.684 4.340 -0.042 0.000 0.206 285 Q C 1.418 177.339 176.000 -0.132 0.000 0.878 285 Q CA -0.141 55.582 55.803 -0.133 0.000 0.944 285 Q CB -0.015 28.669 28.738 -0.089 0.000 1.100 285 Q HN 0.599 nan 8.270 nan 0.000 0.509 286 I N 0.484 120.961 120.570 -0.156 0.000 2.113 286 I HA -0.315 3.830 4.170 -0.042 0.000 0.238 286 I C 2.124 178.097 176.117 -0.241 0.000 1.070 286 I CA 1.465 62.661 61.300 -0.172 0.000 1.332 286 I CB -0.206 37.656 38.000 -0.231 0.000 1.044 286 I HN 0.217 nan 8.210 nan 0.000 0.402 287 I N 1.035 121.456 120.570 -0.248 0.000 2.142 287 I HA -0.190 3.955 4.170 -0.042 0.000 0.240 287 I C -0.316 175.568 176.117 -0.389 0.000 1.078 287 I CA 1.503 62.578 61.300 -0.375 0.000 1.343 287 I CB -1.807 36.092 38.000 -0.168 0.000 1.046 287 I HN 0.200 nan 8.210 nan 0.000 0.405 288 P HA -0.134 nan 4.420 nan 0.000 0.217 288 P C 1.570 178.777 177.300 -0.155 0.000 1.150 288 P CA 1.654 64.581 63.100 -0.289 0.000 0.832 288 P CB -0.231 31.070 31.700 -0.664 0.000 0.787 289 T N 0.252 114.706 114.554 -0.167 0.000 2.737 289 T HA -0.064 4.261 4.350 -0.042 0.000 0.265 289 T C 2.102 176.737 174.700 -0.107 0.000 1.038 289 T CA 1.749 63.813 62.100 -0.060 0.000 1.144 289 T CB -0.823 68.030 68.868 -0.025 0.000 0.866 289 T HN 0.082 nan 8.240 nan 0.000 0.434 290 A N 1.425 124.053 122.820 -0.321 0.000 1.902 290 A HA -0.174 4.121 4.320 -0.042 0.000 0.217 290 A C 2.292 179.617 177.584 -0.431 0.000 1.181 290 A CA 1.573 53.338 52.037 -0.455 0.000 0.623 290 A CB -0.679 17.781 19.000 -0.900 0.000 0.818 290 A HN 0.554 nan 8.150 nan 0.000 0.443 291 Q N -0.255 119.174 119.800 -0.617 0.000 2.030 291 Q HA -0.249 4.066 4.340 -0.042 0.000 0.204 291 Q C 2.143 178.214 176.000 0.117 0.000 0.986 291 Q CA 1.857 57.526 55.803 -0.223 0.000 0.843 291 Q CB -0.336 28.379 28.738 -0.037 0.000 0.904 291 Q HN 0.964 nan 8.270 nan 0.000 0.420 292 E N 0.074 120.354 120.200 0.133 0.000 2.072 292 E HA -0.146 4.179 4.350 -0.042 0.000 0.191 292 E C 1.767 178.438 176.600 0.118 0.000 0.985 292 E CA 1.591 58.072 56.400 0.135 0.000 0.801 292 E CB -0.350 29.469 29.700 0.198 0.000 0.750 292 E HN 0.126 nan 8.360 nan 0.000 0.452 293 T N 0.937 115.585 114.554 0.158 0.000 2.788 293 T HA -0.195 4.130 4.350 -0.042 0.000 0.268 293 T C 1.205 176.059 174.700 0.256 0.000 1.044 293 T CA 1.262 63.463 62.100 0.169 0.000 1.139 293 T CB -0.550 68.418 68.868 0.166 0.000 0.867 293 T HN 0.445 nan 8.240 nan 0.000 0.454 294 W N 1.418 122.816 121.300 0.163 0.000 2.338 294 W HA -0.183 4.458 4.660 -0.032 0.000 0.304 294 W C 1.440 177.928 176.519 -0.052 0.000 1.212 294 W CA 0.377 57.714 57.345 -0.014 0.000 1.264 294 W CB -0.282 29.254 29.460 0.126 0.000 1.142 294 W HN 0.152 nan 8.180 nan 0.000 0.512 295 L N 1.490 122.618 121.223 -0.160 0.000 2.079 295 L HA -0.104 4.211 4.340 -0.042 0.000 0.210 295 L C 2.866 179.567 176.870 -0.281 0.000 1.081 295 L CA 2.357 57.007 54.840 -0.317 0.000 0.752 295 L CB -1.680 40.297 42.059 -0.138 0.000 0.896 295 L HN 0.108 nan 8.230 nan 0.000 0.433 296 G N -1.659 107.060 108.800 -0.135 0.000 2.394 296 G HA2 -0.125 3.809 3.960 -0.042 0.000 0.215 296 G HA3 -0.125 3.809 3.960 -0.042 0.000 0.215 296 G C 1.645 176.526 174.900 -0.032 0.000 1.165 296 G CA 0.803 45.876 45.100 -0.046 0.000 0.784 296 G HN 0.248 nan 8.290 nan 0.000 0.535 297 V N 0.765 120.620 119.914 -0.098 0.000 2.358 297 V HA -0.104 3.991 4.120 -0.042 0.000 0.246 297 V C 2.662 178.597 176.094 -0.266 0.000 1.047 297 V CA 1.533 63.773 62.300 -0.101 0.000 1.035 297 V CB -0.329 31.454 31.823 -0.067 0.000 0.658 297 V HN 0.351 nan 8.190 nan 0.000 0.452 298 L N 0.079 120.925 121.223 -0.629 0.000 2.083 298 L HA -0.141 4.174 4.340 -0.042 0.000 0.209 298 L C 2.406 179.069 176.870 -0.346 0.000 1.083 298 L CA 2.400 56.829 54.840 -0.685 0.000 0.752 298 L CB -1.053 40.330 42.059 -1.126 0.000 0.899 298 L HN 0.335 nan 8.230 nan 0.000 0.433 299 T N 0.011 114.378 114.554 -0.312 0.000 2.746 299 T HA -0.163 4.162 4.350 -0.042 0.000 0.267 299 T C 1.971 176.505 174.700 -0.278 0.000 1.039 299 T CA 2.080 64.035 62.100 -0.242 0.000 1.142 299 T CB -0.322 68.391 68.868 -0.259 0.000 0.866 299 T HN 0.348 nan 8.240 nan 0.000 0.444 300 I N 0.627 121.031 120.570 -0.276 0.000 2.252 300 I HA -0.155 3.990 4.170 -0.042 0.000 0.245 300 I C 2.521 178.538 176.117 -0.166 0.000 1.102 300 I CA 1.248 62.382 61.300 -0.277 0.000 1.385 300 I CB -0.365 37.527 38.000 -0.181 0.000 1.064 300 I HN 0.254 nan 8.210 nan 0.000 0.414 301 M N 0.058 119.598 119.600 -0.099 0.000 2.159 301 M HA -0.226 4.229 4.480 -0.042 0.000 0.263 301 M C 2.110 178.377 176.300 -0.057 0.000 1.063 301 M CA 1.814 57.084 55.300 -0.050 0.000 1.110 301 M CB -0.527 32.059 32.600 -0.024 0.000 1.374 301 M HN 0.206 nan 8.290 nan 0.000 0.411 302 E N -0.483 119.692 120.200 -0.041 0.000 2.110 302 E HA -0.198 4.127 4.350 -0.042 0.000 0.193 302 E C 1.721 178.343 176.600 0.036 0.000 0.988 302 E CA 1.057 57.461 56.400 0.007 0.000 0.804 302 E CB -0.248 29.475 29.700 0.039 0.000 0.745 302 E HN 0.692 nan 8.360 nan 0.000 0.458 303 H N -0.554 118.395 119.070 -0.201 0.000 2.529 303 H HA 0.038 4.552 4.556 -0.070 0.000 0.277 303 H C 1.791 176.897 175.328 -0.369 0.000 0.999 303 H CA 0.850 56.757 56.048 -0.236 0.000 1.256 303 H CB 0.430 30.047 29.762 -0.242 0.000 1.402 303 H HN 0.098 nan 8.280 nan 0.000 0.566 304 T N 0.749 115.129 114.554 -0.290 0.000 2.809 304 T HA -0.043 4.282 4.350 -0.042 0.000 0.260 304 T C 1.372 176.044 174.700 -0.047 0.000 1.039 304 T CA 0.251 62.179 62.100 -0.286 0.000 1.141 304 T CB -0.079 68.704 68.868 -0.142 0.000 0.869 304 T HN 0.015 nan 8.240 nan 0.000 0.437 305 V N 0.000 119.892 119.914 -0.037 0.000 2.409 305 V HA 0.000 4.095 4.120 -0.042 0.000 0.244 305 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 305 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 305 V HN 0.000 nan 8.190 nan 0.000 0.556